diff --git a/README.md b/README.md new file mode 100644 index 0000000000000000000000000000000000000000..f64cf98778038b915064c50e7ec84d07d1d1935c --- /dev/null +++ b/README.md @@ -0,0 +1,101 @@ +--- +license: cc-by-4.0 +task_categories: +- feature-extraction +tags: +- chemistry +- supramolecular +- molecular-structures +- smiles +- host-guest +pretty_name: SupraBench Molecular Structures +size_categories: +- 1K.{xyz,sdf,pdb}` | +| `image_2d` | Image | 2D depiction (RDKit-rendered) | + +## 3D structures + +3D conformers are shipped as repo files under `structures_3d/`, one `.xyz`, `.sdf`, +and `.pdb` per molecule, named by InChIKey. Look them up via `structure_3d_basename`: + +```python +from datasets import load_dataset +ds = load_dataset("", split="train") +row = ds[0] +base = row["structure_3d_basename"] # e.g. "ABCDEFGHIJKLMN-UHFFFAOYSA-N" +# files: structures_3d/{base}.xyz / .sdf / .pdb +``` + +Conformers are generated with RDKit ETKDGv3 embedding + MMFF94/UFF minimization. + +## SMILES provenance (`smiles_source`) + +| source | count | +|---|---| +| `local:cano_smiles` | 938 | +| `suprabank_api` | 260 | +| `opsin` | 224 | +| `host_dict` | 35 | +| `question_text` | 7 | +| `recover:opsin_cleaned` | 4 | +| `local:inchi` | 2 | + + +## Resolution & validation + +SMILES were resolved through a cascade: local SupraBank/CB7 dictionaries → InChI → +the molecule's question-text → PubChem (by CID, name) → OPSIN (name→structure) → +the SupraBank molecules catalog (exact-name match). Every resolved SMILES passes +RDKit parsing, and host families (cucurbiturils, sulfonatocalixarenes, calixarenes) +pass a chemistry sanity gate (atom/ring/charge counts must match the name). Entries +that failed the gate, framework materials (zeolites), proteins, and supramolecular +assemblies (rotaxanes) are excluded and listed in `failures.csv`. + +### Known limitations +- **Stereochemistry**: a small number of stereoisomer pairs (cis/trans, R/S, L/D, + anti/syn) share a flattened 2D skeleton because the source SMILES lack stereo + descriptors; their InChIKeys (and thus structure files) coincide. +- **Dedup**: image/3D files are de-duplicated by InChIKey, so several synonymous + names can map to one structure file. + +## Sources & license + +Structures are derived from [SupraBank](https://suprabank.org/) (CC-BY-4.0), +[PubChem](https://pubchem.ncbi.nlm.nih.gov/), and +[OPSIN](https://github.com/dan2097/opsin). Released under CC-BY-4.0; please cite +SupraBench and the upstream sources. diff --git a/data/components.parquet b/data/components.parquet new file mode 100644 index 0000000000000000000000000000000000000000..2bba3634ee1fdeba5795ae6f3d2574008d56f074 --- /dev/null +++ b/data/components.parquet @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2a79c8dfb1a88d0083ca882703ee88f30bfd80e48f2a667673b05569e88c5121 +size 291029 diff --git a/failures.csv b/failures.csv new file mode 100644 index 0000000000000000000000000000000000000000..7948a0fce74e5609d827093e8e981d8d6318ba9d --- /dev/null +++ b/failures.csv @@ -0,0 +1,41 @@ +name,role,reason,cid +"5,11,17,23,29-Pentasulfonato-31,32,33,34,35-pentakis((4- methylpentyl)oxy)calix[5]arene",host,unresolved, +"5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene",host,unresolved, +"5,11,17,23,29-pentasulfonato-31,32,33,34,35-pentakis(dodecyloxy)calix[5]arene",host,unresolved, +"5,11,17,23-tetrasulfonato-25,26,27,28-tetrakis(n-pentyl)-calix[4]arene",host,unresolved, +Ferroceneacroboxylate,guest,unresolved,-657 +Human Serum Albumin,host,unresolved, +Methyl Cucurbit[8]uril-Viologen-Rotaxane,host,unresolved, +Protonated 1-isopropyl-4-methyl-DBO,guest,unresolved, +Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril,host,unresolved, +bis(Trimethylamminomethyl)ferrocene,guest,unresolved,-106 +p-Sulfonatocalix[5]arene sodium salt,host,unresolved, +p-Sulfonatothiacalix[4]arene sodium salt,host,unresolved, +p-sulfonatocalix[4]arene-carboxymethylsubsituted,host,unresolved, +sodium sulfonated pillar[6]arene,host,unresolved, +sulfonated pillar[5]arene,host,unresolved, +tetrasulfonato-tetrakis(n-butyl)-calix[4]arene,host,unresolved, +tropylium cation,guest,unresolved, +Cyclohexanohemi cucurbit[8]uril,host,"sanity:CB[8] needs N>=32, got 16", +Octamethyl substituted CB[6],host,"sanity:CB[6] needs N>=24, got 12", +Rotaxane,host,framework/protein, +Zeolite L3.0,host,framework/protein, +Zeolite Y15 (FAU15),host,framework/protein, +Zeolite Y2.55 (FAU),host,framework/protein, +"p-sulfonatocalix[4]arene-(2,3-dimethoxyphenyl-substituted)",host,"sanity:sulfonatocalix[4] needs S>=4, got 3", +p-sulfonatocalix[4]arene-(TEG-azidephenyl-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3", +p-sulfonatocalix[4]arene-(TEG-triazole-O-NBDphenyl-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3", +p-sulfonatocalix[4]arene-(amino-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3", +p-sulfonatocalix[4]arene-(aminomethylphenyl-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3", +p-sulfonatocalix[4]arene-(benzoylamide-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3", +p-sulfonatocalix[4]arene-(bromo-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3", +p-sulfonatocalix[4]arene-(carboxamidophenyl-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3", +p-sulfonatocalix[4]arene-(carboxyphenyl-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3", +p-sulfonatocalix[4]arene-(cyanophenyl-substituted,host,"sanity:sulfonatocalix[4] needs S>=4, got 3", +p-sulfonatocalix[4]arene-(methoxyphenyl-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3", +p-sulfonatocalix[4]arene-(methylphenyl-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3", +p-sulfonatocalix[4]arene-(naphthoylamide-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3", +p-sulfonatocalix[4]arene-(nitro-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3", +p-sulfonatocalix[4]arene-(phenyl),host,"sanity:sulfonatocalix[4] needs S>=4, got 3", +p-sulfonatocalix[6]arene-(hexakis(dodecyloxy)-substituted),host,"sanity:sulfonatocalix[6] needs S>=6, got 4", +twisted p-Sulfonatocalix[4]arene (methylcaboxylate substituted),host,"sanity:calix[4]arene needs aromatic6>=4, got 3", diff --git a/structures_3d/ABCGFHPGHXSVKI-UHFFFAOYSA-O.pdb b/structures_3d/ABCGFHPGHXSVKI-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7a947d12ee2905aa61954be6c89a55be3add559e --- /dev/null +++ b/structures_3d/ABCGFHPGHXSVKI-UHFFFAOYSA-O.pdb @@ -0,0 +1,142 @@ +HETATM 1 C1 UNL 1 6.946 -6.133 0.369 1.00 0.00 C +HETATM 2 N1 UNL 1 5.839 -5.168 0.307 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 5.374 -4.613 1.451 1.00 0.00 C +HETATM 4 C3 UNL 1 4.338 -3.695 1.419 1.00 0.00 C +HETATM 5 C4 UNL 1 3.775 -3.353 0.194 1.00 0.00 C +HETATM 6 C5 UNL 1 4.267 -3.926 -0.974 1.00 0.00 C +HETATM 7 C6 UNL 1 5.310 -4.833 -0.891 1.00 0.00 C +HETATM 8 C7 UNL 1 2.657 -2.395 0.137 1.00 0.00 C +HETATM 9 C8 UNL 1 3.013 -0.870 -0.053 1.00 0.00 C +HETATM 10 C9 UNL 1 4.267 -0.363 -0.327 1.00 0.00 C +HETATM 11 C10 UNL 1 4.141 1.041 -0.440 1.00 0.00 C +HETATM 12 C11 UNL 1 2.813 1.353 -0.229 1.00 0.00 C +HETATM 13 C12 UNL 1 2.191 2.803 -0.274 1.00 0.00 C +HETATM 14 C13 UNL 1 0.850 3.006 -0.234 1.00 0.00 C +HETATM 15 N2 UNL 1 -0.194 2.131 -0.125 1.00 0.00 N +HETATM 16 C14 UNL 1 -1.376 2.817 -0.135 1.00 0.00 C +HETATM 17 C15 UNL 1 -2.661 2.393 -0.037 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.017 0.869 0.170 1.00 0.00 C +HETATM 19 C17 UNL 1 -4.268 0.366 0.464 1.00 0.00 C +HETATM 20 C18 UNL 1 -4.140 -1.037 0.589 1.00 0.00 C +HETATM 21 C19 UNL 1 -2.815 -1.353 0.365 1.00 0.00 C +HETATM 22 N3 UNL 1 -2.135 -0.185 0.117 1.00 0.00 N +HETATM 23 C20 UNL 1 -2.193 -2.803 0.409 1.00 0.00 C +HETATM 24 C21 UNL 1 -0.853 -3.007 0.356 1.00 0.00 C +HETATM 25 C22 UNL 1 -0.280 -4.336 0.426 1.00 0.00 C +HETATM 26 C23 UNL 1 1.040 -4.224 0.368 1.00 0.00 C +HETATM 27 C24 UNL 1 1.372 -2.819 0.240 1.00 0.00 C +HETATM 28 N4 UNL 1 0.191 -2.132 0.241 1.00 0.00 N +HETATM 29 C25 UNL 1 -3.128 -3.938 0.504 1.00 0.00 C +HETATM 30 C26 UNL 1 -3.485 -4.450 1.749 1.00 0.00 C +HETATM 31 C27 UNL 1 -4.357 -5.525 1.807 1.00 0.00 C +HETATM 32 N5 UNL 1 -4.861 -6.067 0.674 1.00 0.00 N1+ +HETATM 33 C28 UNL 1 -4.519 -5.579 -0.541 1.00 0.00 C +HETATM 34 C29 UNL 1 -3.650 -4.508 -0.654 1.00 0.00 C +HETATM 35 C30 UNL 1 -5.778 -7.214 0.750 1.00 0.00 C +HETATM 36 C31 UNL 1 -3.781 3.348 -0.112 1.00 0.00 C +HETATM 37 C32 UNL 1 -4.272 3.943 1.047 1.00 0.00 C +HETATM 38 C33 UNL 1 -5.312 4.851 0.947 1.00 0.00 C +HETATM 39 N6 UNL 1 -5.848 5.156 -0.258 1.00 0.00 N1+ +HETATM 40 C34 UNL 1 -5.377 4.586 -1.392 1.00 0.00 C +HETATM 41 C35 UNL 1 -4.340 3.670 -1.344 1.00 0.00 C +HETATM 42 C36 UNL 1 -6.941 6.135 -0.348 1.00 0.00 C +HETATM 43 C37 UNL 1 -1.044 4.221 -0.272 1.00 0.00 C +HETATM 44 C38 UNL 1 0.276 4.334 -0.317 1.00 0.00 C +HETATM 45 C39 UNL 1 3.126 3.940 -0.353 1.00 0.00 C +HETATM 46 C40 UNL 1 3.630 4.505 0.814 1.00 0.00 C +HETATM 47 C41 UNL 1 4.499 5.578 0.719 1.00 0.00 C +HETATM 48 N7 UNL 1 4.860 6.071 -0.488 1.00 0.00 N1+ +HETATM 49 C42 UNL 1 4.377 5.530 -1.630 1.00 0.00 C +HETATM 50 C43 UNL 1 3.504 4.456 -1.589 1.00 0.00 C +HETATM 51 C44 UNL 1 5.781 7.214 -0.542 1.00 0.00 C +HETATM 52 N8 UNL 1 2.132 0.183 0.004 1.00 0.00 N +HETATM 53 H1 UNL 1 7.879 -5.565 0.329 1.00 0.00 H +HETATM 54 H2 UNL 1 6.875 -6.820 -0.477 1.00 0.00 H +HETATM 55 H3 UNL 1 6.874 -6.701 1.301 1.00 0.00 H +HETATM 56 H4 UNL 1 5.840 -4.909 2.385 1.00 0.00 H +HETATM 57 H5 UNL 1 3.952 -3.253 2.336 1.00 0.00 H +HETATM 58 H6 UNL 1 3.831 -3.660 -1.935 1.00 0.00 H +HETATM 59 H7 UNL 1 5.726 -5.300 -1.778 1.00 0.00 H +HETATM 60 H8 UNL 1 5.177 -0.930 -0.446 1.00 0.00 H +HETATM 61 H9 UNL 1 4.936 1.737 -0.662 1.00 0.00 H +HETATM 62 H10 UNL 1 -5.176 0.936 0.590 1.00 0.00 H +HETATM 63 H11 UNL 1 -4.933 -1.730 0.826 1.00 0.00 H +HETATM 64 H12 UNL 1 -1.132 -0.109 -0.042 1.00 0.00 H +HETATM 65 H13 UNL 1 -0.807 -5.267 0.517 1.00 0.00 H +HETATM 66 H14 UNL 1 1.724 -5.052 0.400 1.00 0.00 H +HETATM 67 H15 UNL 1 -3.073 -4.009 2.655 1.00 0.00 H +HETATM 68 H16 UNL 1 -4.655 -5.959 2.757 1.00 0.00 H +HETATM 69 H17 UNL 1 -4.946 -6.061 -1.416 1.00 0.00 H +HETATM 70 H18 UNL 1 -3.367 -4.114 -1.628 1.00 0.00 H +HETATM 71 H19 UNL 1 -6.099 -7.368 1.783 1.00 0.00 H +HETATM 72 H20 UNL 1 -5.242 -8.094 0.384 1.00 0.00 H +HETATM 73 H21 UNL 1 -6.649 -6.998 0.123 1.00 0.00 H +HETATM 74 H22 UNL 1 -3.829 3.698 2.010 1.00 0.00 H +HETATM 75 H23 UNL 1 -5.718 5.345 1.825 1.00 0.00 H +HETATM 76 H24 UNL 1 -5.836 4.875 -2.332 1.00 0.00 H +HETATM 77 H25 UNL 1 -3.949 3.215 -2.253 1.00 0.00 H +HETATM 78 H26 UNL 1 -6.506 7.085 -0.671 1.00 0.00 H +HETATM 79 H27 UNL 1 -7.674 5.774 -1.074 1.00 0.00 H +HETATM 80 H28 UNL 1 -7.420 6.243 0.629 1.00 0.00 H +HETATM 81 H29 UNL 1 -1.730 5.046 -0.321 1.00 0.00 H +HETATM 82 H30 UNL 1 0.806 5.264 -0.412 1.00 0.00 H +HETATM 83 H31 UNL 1 3.331 4.107 1.781 1.00 0.00 H +HETATM 84 H32 UNL 1 4.912 6.054 1.604 1.00 0.00 H +HETATM 85 H33 UNL 1 4.691 5.965 -2.574 1.00 0.00 H +HETATM 86 H34 UNL 1 3.109 4.018 -2.504 1.00 0.00 H +HETATM 87 H35 UNL 1 5.275 8.072 -0.090 1.00 0.00 H +HETATM 88 H36 UNL 1 6.682 6.950 0.019 1.00 0.00 H +HETATM 89 H37 UNL 1 6.045 7.435 -1.579 1.00 0.00 H +HETATM 90 H38 UNL 1 1.128 0.104 0.155 1.00 0.00 H +CONECT 1 2 53 54 55 +CONECT 2 3 3 7 +CONECT 3 4 56 +CONECT 4 5 5 57 +CONECT 5 6 8 +CONECT 6 7 7 58 +CONECT 7 59 +CONECT 8 9 27 27 +CONECT 9 10 10 52 +CONECT 10 11 60 +CONECT 11 12 12 61 +CONECT 12 13 52 +CONECT 13 14 14 45 +CONECT 14 15 44 +CONECT 15 16 16 +CONECT 16 17 43 +CONECT 17 18 18 36 +CONECT 18 19 22 +CONECT 19 20 20 62 +CONECT 20 21 63 +CONECT 21 22 23 23 +CONECT 22 64 +CONECT 23 24 29 +CONECT 24 25 28 28 +CONECT 25 26 26 65 +CONECT 26 27 66 +CONECT 27 28 +CONECT 29 30 30 34 +CONECT 30 31 67 +CONECT 31 32 32 68 +CONECT 32 33 35 +CONECT 33 34 34 69 +CONECT 34 70 +CONECT 35 71 72 73 +CONECT 36 37 37 41 +CONECT 37 38 74 +CONECT 38 39 39 75 +CONECT 39 40 42 +CONECT 40 41 41 76 +CONECT 41 77 +CONECT 42 78 79 80 +CONECT 43 44 44 81 +CONECT 44 82 +CONECT 45 46 46 50 +CONECT 46 47 83 +CONECT 47 48 48 84 +CONECT 48 49 51 +CONECT 49 50 50 85 +CONECT 50 86 +CONECT 51 87 88 89 +CONECT 52 90 +END diff --git a/structures_3d/ABCGFHPGHXSVKI-UHFFFAOYSA-O.sdf b/structures_3d/ABCGFHPGHXSVKI-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e4a922ebcd44b13e315c2f6baa2c434261ad7225 --- /dev/null +++ b/structures_3d/ABCGFHPGHXSVKI-UHFFFAOYSA-O.sdf @@ -0,0 +1,194 @@ + + RDKit 3D + + 90 98 0 0 0 0 0 0 0 0999 V2000 + 6.9464 -6.1329 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8391 -5.1681 0.3075 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3737 -4.6130 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3378 -3.6955 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7753 -3.3532 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2674 -3.9257 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3097 -4.8327 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6571 -2.3948 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0132 -0.8698 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2668 -0.3627 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1407 1.0407 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8133 1.3534 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1911 2.8033 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8503 3.0060 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1939 2.1305 -0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3761 2.8168 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6611 2.3926 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0167 0.8691 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2679 0.3657 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1401 -1.0367 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8149 -1.3529 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1352 -0.1846 0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1933 -2.8027 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8531 -3.0067 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2795 -4.3359 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0405 -4.2235 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3724 -2.8188 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1907 -2.1316 0.2412 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1280 -3.9382 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4855 -4.4505 1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3575 -5.5247 1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8611 -6.0674 0.6743 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5189 -5.5793 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6502 -4.5076 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7783 -7.2142 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7806 3.3480 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2717 3.9430 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3123 4.8507 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8480 5.1556 -0.2578 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3767 4.5858 -1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3398 3.6702 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9405 6.1351 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0442 4.2208 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2763 4.3342 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1256 3.9405 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6303 4.5052 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4993 5.5779 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8599 6.0712 -0.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3766 5.5305 -1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5045 4.4557 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7814 7.2145 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1320 0.1831 0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8790 -5.5648 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8748 -6.8205 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8743 -6.7007 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8402 -4.9089 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9523 -3.2528 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8305 -3.6596 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7263 -5.2998 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1775 -0.9303 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9357 1.7367 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1757 0.9359 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9326 -1.7302 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1324 -0.1086 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8072 -5.2674 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7240 -5.0519 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0730 -4.0094 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6551 -5.9588 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9458 -6.0613 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3673 -4.1135 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0987 -7.3683 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2417 -8.0943 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6489 -6.9983 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8288 3.6979 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7184 5.3447 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8360 4.8754 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9491 3.2154 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5061 7.0849 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6741 5.7742 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4197 6.2429 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7298 5.0465 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8058 5.2642 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3315 4.1067 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9121 6.0543 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6906 5.9648 -2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1091 4.0183 -2.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2752 8.0719 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6817 6.9495 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0452 7.4348 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1284 0.1041 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 21 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 23 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 32 35 1 0 + 17 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 39 42 1 0 + 16 43 1 0 + 43 44 2 0 + 13 45 1 0 + 45 46 2 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 49 50 2 0 + 48 51 1 0 + 12 52 1 0 + 7 2 1 0 + 27 8 2 0 + 52 9 1 0 + 44 14 1 0 + 22 18 1 0 + 28 24 2 0 + 34 29 1 0 + 41 36 1 0 + 50 45 1 0 + 1 53 1 0 + 1 54 1 0 + 1 55 1 0 + 3 56 1 0 + 4 57 1 0 + 6 58 1 0 + 7 59 1 0 + 10 60 1 0 + 11 61 1 0 + 19 62 1 0 + 20 63 1 0 + 22 64 1 0 + 25 65 1 0 + 26 66 1 0 + 30 67 1 0 + 31 68 1 0 + 33 69 1 0 + 34 70 1 0 + 35 71 1 0 + 35 72 1 0 + 35 73 1 0 + 37 74 1 0 + 38 75 1 0 + 40 76 1 0 + 41 77 1 0 + 42 78 1 0 + 42 79 1 0 + 42 80 1 0 + 43 81 1 0 + 44 82 1 0 + 46 83 1 0 + 47 84 1 0 + 49 85 1 0 + 50 86 1 0 + 51 87 1 0 + 51 88 1 0 + 51 89 1 0 + 52 90 1 0 +M CHG 4 2 1 32 1 39 1 48 1 +M END diff --git a/structures_3d/ABCGFHPGHXSVKI-UHFFFAOYSA-O.xyz b/structures_3d/ABCGFHPGHXSVKI-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fd9b7d859beb60324120d6c2c88a3a23fe3d7b47 --- /dev/null +++ b/structures_3d/ABCGFHPGHXSVKI-UHFFFAOYSA-O.xyz @@ -0,0 +1,92 @@ +90 + +C 6.946440 -6.132913 0.369233 +N 5.839104 -5.168085 0.307487 +C 5.373718 -4.612953 1.450562 +C 4.337818 -3.695476 1.419450 +C 3.775277 -3.353172 0.194112 +C 4.267444 -3.925733 -0.974206 +C 5.309736 -4.832689 -0.891349 +C 2.657067 -2.394815 0.137488 +C 3.013204 -0.869829 -0.052975 +C 4.266778 -0.362654 -0.327371 +C 4.140714 1.040671 -0.440213 +C 2.813271 1.353439 -0.229443 +C 2.191079 2.803335 -0.273890 +C 0.850321 3.005952 -0.234383 +N -0.193858 2.130503 -0.124937 +C -1.376071 2.816782 -0.135059 +C -2.661145 2.392557 -0.036676 +C -3.016679 0.869065 0.169594 +C -4.267902 0.365730 0.464044 +C -4.140057 -1.036681 0.588567 +C -2.814907 -1.352907 0.364763 +N -2.135202 -0.184604 0.116617 +C -2.193256 -2.802679 0.409220 +C -0.853103 -3.006667 0.356181 +C -0.279523 -4.335875 0.426161 +C 1.040468 -4.223507 0.368201 +C 1.372377 -2.818784 0.239540 +N 0.190665 -2.131558 0.241171 +C -3.127993 -3.938213 0.504477 +C -3.485465 -4.450484 1.748599 +C -4.357500 -5.524708 1.807133 +N -4.861118 -6.067443 0.674282 +C -4.518875 -5.579338 -0.541304 +C -3.650234 -4.507605 -0.653656 +C -5.778312 -7.214230 0.749668 +C -3.780627 3.347955 -0.111574 +C -4.271681 3.942951 1.046672 +C -5.312301 4.850695 0.947005 +N -5.848026 5.155587 -0.257810 +C -5.376715 4.585758 -1.391595 +C -4.339820 3.670227 -1.344219 +C -6.940502 6.135072 -0.347884 +C -1.044238 4.220796 -0.272424 +C 0.276302 4.334172 -0.317444 +C 3.125592 3.940476 -0.353446 +C 3.630305 4.505219 0.813802 +C 4.499297 5.577854 0.719454 +N 4.859889 6.071182 -0.488027 +C 4.376645 5.530457 -1.630228 +C 3.504465 4.455711 -1.589250 +C 5.781433 7.214457 -0.541780 +N 2.132004 0.183066 0.003748 +H 7.879033 -5.564763 0.329453 +H 6.874789 -6.820459 -0.477368 +H 6.874319 -6.700739 1.300615 +H 5.840165 -4.908853 2.384568 +H 3.952332 -3.252800 2.335617 +H 3.830521 -3.659614 -1.934604 +H 5.726267 -5.299758 -1.778244 +H 5.177493 -0.930269 -0.445883 +H 4.935732 1.736674 -0.661521 +H -5.175721 0.935855 0.590204 +H -4.932633 -1.730197 0.825764 +H -1.132353 -0.108582 -0.042294 +H -0.807200 -5.267403 0.517163 +H 1.723955 -5.051943 0.400160 +H -3.073007 -4.009390 2.654789 +H -4.655140 -5.958792 2.757282 +H -4.945828 -6.061268 -1.416372 +H -3.367303 -4.113509 -1.628139 +H -6.098681 -7.368307 1.783138 +H -5.241718 -8.094270 0.383700 +H -6.648854 -6.998315 0.123249 +H -3.828825 3.697862 2.010047 +H -5.718392 5.344678 1.824818 +H -5.836003 4.875445 -2.331839 +H -3.949089 3.215370 -2.252875 +H -6.506055 7.084863 -0.670517 +H -7.674094 5.774232 -1.074081 +H -7.419690 6.242949 0.628507 +H -1.729755 5.046495 -0.321442 +H 0.805787 5.264243 -0.411799 +H 3.331455 4.106692 1.781215 +H 4.912085 6.054271 1.603592 +H 4.690605 5.964833 -2.574454 +H 3.109067 4.018324 -2.504198 +H 5.275181 8.071906 -0.090398 +H 6.681662 6.949517 0.019349 +H 6.045152 7.434838 -1.578727 +H 1.128438 0.104115 0.154539 diff --git a/structures_3d/ABLUAJVSWXIBRT-UHFFFAOYSA-O.pdb b/structures_3d/ABLUAJVSWXIBRT-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..22a6947def1eec139bf2f4dde7d096a8ebcb92b4 --- /dev/null +++ b/structures_3d/ABLUAJVSWXIBRT-UHFFFAOYSA-O.pdb @@ -0,0 +1,63 @@ +HETATM 1 N1 UNL 1 -2.032 -2.312 2.884 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 -2.960 -1.901 1.808 1.00 0.00 C +HETATM 3 C2 UNL 1 -2.807 -0.401 1.563 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.867 -0.012 0.081 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.643 -0.432 -0.754 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.328 0.263 -0.352 1.00 0.00 C +HETATM 7 C6 UNL 1 0.091 1.358 -1.364 1.00 0.00 C +HETATM 8 O1 UNL 1 1.139 1.277 -2.011 1.00 0.00 O +HETATM 9 N2 UNL 1 -0.767 2.424 -1.481 1.00 0.00 N +HETATM 10 C7 UNL 1 -0.513 3.500 -2.431 1.00 0.00 C +HETATM 11 C8 UNL 1 -1.043 3.136 -3.817 1.00 0.00 C +HETATM 12 O2 UNL 1 -1.932 3.762 -4.383 1.00 0.00 O +HETATM 13 N3 UNL 1 -0.457 2.050 -4.402 1.00 0.00 N +HETATM 14 N4 UNL 1 0.783 -0.687 -0.299 1.00 0.00 N +HETATM 15 C9 UNL 1 0.986 -1.591 0.717 1.00 0.00 C +HETATM 16 O3 UNL 1 0.097 -1.921 1.508 1.00 0.00 O +HETATM 17 C10 UNL 1 2.362 -2.278 0.679 1.00 0.00 C +HETATM 18 N5 UNL 1 3.396 -1.428 0.107 1.00 0.00 N +HETATM 19 C11 UNL 1 3.849 -0.351 0.842 1.00 0.00 C +HETATM 20 O4 UNL 1 3.284 0.042 1.856 1.00 0.00 O +HETATM 21 C12 UNL 1 5.086 0.294 0.280 1.00 0.00 C +HETATM 22 H1 UNL 1 -1.056 -2.189 2.532 1.00 0.00 H +HETATM 23 H2 UNL 1 -2.120 -1.755 3.739 1.00 0.00 H +HETATM 24 H3 UNL 1 -2.124 -3.304 3.123 1.00 0.00 H +HETATM 25 H4 UNL 1 -3.971 -2.146 2.150 1.00 0.00 H +HETATM 26 H5 UNL 1 -2.718 -2.517 0.938 1.00 0.00 H +HETATM 27 H6 UNL 1 -3.631 0.110 2.080 1.00 0.00 H +HETATM 28 H7 UNL 1 -1.891 -0.008 2.017 1.00 0.00 H +HETATM 29 H8 UNL 1 -2.997 1.074 0.012 1.00 0.00 H +HETATM 30 H9 UNL 1 -3.765 -0.458 -0.367 1.00 0.00 H +HETATM 31 H10 UNL 1 -1.538 -1.521 -0.700 1.00 0.00 H +HETATM 32 H11 UNL 1 -1.868 -0.215 -1.807 1.00 0.00 H +HETATM 33 H12 UNL 1 -0.390 0.735 0.633 1.00 0.00 H +HETATM 34 H13 UNL 1 -1.709 2.366 -1.119 1.00 0.00 H +HETATM 35 H14 UNL 1 0.559 3.711 -2.495 1.00 0.00 H +HETATM 36 H15 UNL 1 -1.034 4.392 -2.069 1.00 0.00 H +HETATM 37 H16 UNL 1 -0.687 1.864 -5.369 1.00 0.00 H +HETATM 38 H17 UNL 1 0.417 1.683 -4.035 1.00 0.00 H +HETATM 39 H18 UNL 1 1.627 -0.393 -0.796 1.00 0.00 H +HETATM 40 H19 UNL 1 2.282 -3.173 0.056 1.00 0.00 H +HETATM 41 H20 UNL 1 2.652 -2.555 1.697 1.00 0.00 H +HETATM 42 H21 UNL 1 4.071 -1.866 -0.510 1.00 0.00 H +HETATM 43 H22 UNL 1 5.966 -0.279 0.586 1.00 0.00 H +HETATM 44 H23 UNL 1 5.168 1.319 0.656 1.00 0.00 H +HETATM 45 H24 UNL 1 5.033 0.332 -0.812 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 25 26 +CONECT 3 4 27 28 +CONECT 4 5 29 30 +CONECT 5 6 31 32 +CONECT 6 7 14 33 +CONECT 7 8 8 9 +CONECT 9 10 34 +CONECT 10 11 35 36 +CONECT 11 12 12 13 +CONECT 13 37 38 +CONECT 14 15 39 +CONECT 15 16 16 17 +CONECT 17 18 40 41 +CONECT 18 19 42 +CONECT 19 20 20 21 +CONECT 21 43 44 45 +END diff --git a/structures_3d/ABLUAJVSWXIBRT-UHFFFAOYSA-O.sdf b/structures_3d/ABLUAJVSWXIBRT-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3faabd5130c374cb5af8a9f53b2e209d85c0335e --- /dev/null +++ b/structures_3d/ABLUAJVSWXIBRT-UHFFFAOYSA-O.sdf @@ -0,0 +1,95 @@ + + RDKit 3D + + 45 44 0 0 0 0 0 0 0 0999 V2000 + -2.0322 -2.3122 2.8836 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9604 -1.9007 1.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8069 -0.4010 1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8666 -0.0124 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6434 -0.4319 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3284 0.2625 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0915 1.3576 -1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1388 1.2770 -2.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7672 2.4243 -1.4814 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5133 3.5001 -2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0434 3.1365 -3.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9322 3.7621 -4.3826 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4565 2.0501 -4.4018 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7833 -0.6869 -0.2985 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9855 -1.5906 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0973 -1.9206 1.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3619 -2.2776 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3957 -1.4283 0.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8494 -0.3506 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2842 0.0422 1.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0857 0.2944 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0565 -2.1887 2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1195 -1.7545 3.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1235 -3.3040 3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9712 -2.1460 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7177 -2.5170 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6309 0.1105 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8912 -0.0079 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9974 1.0743 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7646 -0.4584 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5375 -1.5212 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8680 -0.2154 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3903 0.7350 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7088 2.3655 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5592 3.7110 -2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0338 4.3919 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6873 1.8635 -5.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4173 1.6826 -4.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6274 -0.3929 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2816 -3.1734 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6516 -2.5555 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0713 -1.8657 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9657 -0.2789 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1684 1.3188 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0328 0.3324 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 6 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 2 25 1 0 + 2 26 1 0 + 3 27 1 0 + 3 28 1 0 + 4 29 1 0 + 4 30 1 0 + 5 31 1 0 + 5 32 1 0 + 6 33 1 0 + 9 34 1 0 + 10 35 1 0 + 10 36 1 0 + 13 37 1 0 + 13 38 1 0 + 14 39 1 0 + 17 40 1 0 + 17 41 1 0 + 18 42 1 0 + 21 43 1 0 + 21 44 1 0 + 21 45 1 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/ABLUAJVSWXIBRT-UHFFFAOYSA-O.xyz b/structures_3d/ABLUAJVSWXIBRT-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2c273cf6a8dde4414c39c6d62912d8c4b6f77083 --- /dev/null +++ b/structures_3d/ABLUAJVSWXIBRT-UHFFFAOYSA-O.xyz @@ -0,0 +1,47 @@ +45 + +N -2.032172 -2.312155 2.883585 +C -2.960434 -1.900716 1.808382 +C -2.806909 -0.400951 1.563194 +C -2.866559 -0.012415 0.081062 +C -1.643385 -0.431877 -0.754328 +C -0.328359 0.262543 -0.351721 +C 0.091465 1.357595 -1.363720 +O 1.138791 1.277022 -2.011449 +N -0.767205 2.424277 -1.481448 +C -0.513265 3.500059 -2.430614 +C -1.043389 3.136463 -3.816564 +O -1.932205 3.762135 -4.382553 +N -0.456529 2.050112 -4.401753 +N 0.783274 -0.686868 -0.298513 +C 0.985504 -1.590569 0.716843 +O 0.097308 -1.920553 1.507808 +C 2.361855 -2.277587 0.679078 +N 3.395693 -1.428267 0.106552 +C 3.849359 -0.350620 0.841832 +O 3.284182 0.042166 1.856442 +C 5.085676 0.294441 0.279538 +H -1.056452 -2.188690 2.531693 +H -2.119532 -1.754528 3.739085 +H -2.123544 -3.304042 3.123488 +H -3.971161 -2.145996 2.149929 +H -2.717692 -2.517028 0.938260 +H -3.630877 0.110451 2.079998 +H -1.891224 -0.007894 2.016559 +H -2.997379 1.074285 0.011869 +H -3.764578 -0.458420 -0.366868 +H -1.537535 -1.521232 -0.699560 +H -1.867997 -0.215428 -1.807344 +H -0.390264 0.734991 0.633480 +H -1.708796 2.365506 -1.119489 +H 0.559153 3.710969 -2.494712 +H -1.033766 4.391903 -2.069273 +H -0.687293 1.863515 -5.369179 +H 0.417342 1.682554 -4.034659 +H 1.627415 -0.392875 -0.795806 +H 2.281641 -3.173429 0.056395 +H 2.651617 -2.555493 1.696798 +H 4.071348 -1.865733 -0.510395 +H 5.965674 -0.278852 0.586363 +H 5.168424 1.318833 0.656321 +H 5.032779 0.332397 -0.812034 diff --git a/structures_3d/ABTXGJFUQRCPNH-UHFFFAOYSA-N.pdb b/structures_3d/ABTXGJFUQRCPNH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..225daa7a8c136522c1904b1a9152eead067d55d3 --- /dev/null +++ b/structures_3d/ABTXGJFUQRCPNH-UHFFFAOYSA-N.pdb @@ -0,0 +1,58 @@ +HETATM 1 C1 UNL 1 -3.852 2.382 0.372 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.027 0.962 -0.029 1.00 0.00 C +HETATM 3 N1 UNL 1 -3.165 0.008 0.629 1.00 0.00 N +HETATM 4 C3 UNL 1 -3.720 -1.301 0.205 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.964 -2.455 0.773 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.779 0.060 0.205 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.019 1.286 0.575 1.00 0.00 C +HETATM 8 N2 UNL 1 0.355 1.131 0.111 1.00 0.00 N +HETATM 9 C7 UNL 1 1.224 0.109 0.568 1.00 0.00 C +HETATM 10 O1 UNL 1 0.840 -0.750 1.439 1.00 0.00 O +HETATM 11 C8 UNL 1 2.598 -0.056 0.108 1.00 0.00 C +HETATM 12 C9 UNL 1 3.371 -1.067 0.640 1.00 0.00 C +HETATM 13 C10 UNL 1 4.693 -1.277 0.245 1.00 0.00 C +HETATM 14 C11 UNL 1 5.274 -0.456 -0.713 1.00 0.00 C +HETATM 15 C12 UNL 1 4.502 0.571 -1.260 1.00 0.00 C +HETATM 16 C13 UNL 1 3.193 0.745 -0.839 1.00 0.00 C +HETATM 17 N3 UNL 1 6.622 -0.680 -1.107 1.00 0.00 N +HETATM 18 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 19 H1 UNL 1 -3.515 3.017 -0.466 1.00 0.00 H +HETATM 20 H2 UNL 1 -3.270 2.507 1.313 1.00 0.00 H +HETATM 21 H3 UNL 1 -4.871 2.840 0.637 1.00 0.00 H +HETATM 22 H4 UNL 1 -3.919 0.876 -1.149 1.00 0.00 H +HETATM 23 H5 UNL 1 -5.109 0.677 0.131 1.00 0.00 H +HETATM 24 H6 UNL 1 -4.774 -1.376 0.534 1.00 0.00 H +HETATM 25 H7 UNL 1 -3.709 -1.389 -0.904 1.00 0.00 H +HETATM 26 H8 UNL 1 -2.644 -2.329 1.828 1.00 0.00 H +HETATM 27 H9 UNL 1 -3.670 -3.333 0.791 1.00 0.00 H +HETATM 28 H10 UNL 1 -2.133 -2.791 0.105 1.00 0.00 H +HETATM 29 H11 UNL 1 -1.225 -0.842 0.492 1.00 0.00 H +HETATM 30 H12 UNL 1 -1.806 0.028 -0.919 1.00 0.00 H +HETATM 31 H13 UNL 1 -1.003 1.521 1.642 1.00 0.00 H +HETATM 32 H14 UNL 1 -1.382 2.190 0.005 1.00 0.00 H +HETATM 33 H15 UNL 1 0.777 1.790 -0.611 1.00 0.00 H +HETATM 34 H16 UNL 1 2.994 -1.761 1.401 1.00 0.00 H +HETATM 35 H17 UNL 1 5.291 -2.083 0.678 1.00 0.00 H +HETATM 36 H18 UNL 1 4.926 1.228 -2.007 1.00 0.00 H +HETATM 37 H19 UNL 1 2.642 1.553 -1.296 1.00 0.00 H +HETATM 38 H20 UNL 1 6.936 -0.638 -2.102 1.00 0.00 H +HETATM 39 H21 UNL 1 7.317 -0.896 -0.363 1.00 0.00 H +HETATM 40 H22 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 22 23 +CONECT 3 4 6 +CONECT 4 5 24 25 +CONECT 5 26 27 28 +CONECT 6 7 29 30 +CONECT 7 8 31 32 +CONECT 8 9 33 +CONECT 9 10 10 11 +CONECT 11 12 16 16 +CONECT 12 13 13 34 +CONECT 13 14 35 +CONECT 14 15 15 17 +CONECT 15 16 36 +CONECT 16 37 +CONECT 17 38 39 +CONECT 18 40 +END diff --git a/structures_3d/ABTXGJFUQRCPNH-UHFFFAOYSA-N.sdf b/structures_3d/ABTXGJFUQRCPNH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2f0f1b7e9045ed3174664be72784fe7d3a6abf8e --- /dev/null +++ b/structures_3d/ABTXGJFUQRCPNH-UHFFFAOYSA-N.sdf @@ -0,0 +1,84 @@ + + RDKit 3D + + 40 39 0 0 0 0 0 0 0 0999 V2000 + -3.8521 2.3815 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0270 0.9618 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1652 0.0082 0.6288 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7198 -1.3009 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9641 -2.4547 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7793 0.0599 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0191 1.2862 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3546 1.1312 0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2243 0.1089 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8405 -0.7503 1.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5976 -0.0559 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3705 -1.0669 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6930 -1.2771 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2739 -0.4564 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5022 0.5714 -1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1933 0.7450 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6218 -0.6803 -1.1075 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5150 3.0171 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2696 2.5068 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8710 2.8399 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9194 0.8763 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1086 0.6768 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7736 -1.3765 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7092 -1.3887 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6436 -2.3293 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6699 -3.3332 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1329 -2.7914 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2249 -0.8425 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8058 0.0279 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0027 1.5208 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3821 2.1903 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7775 1.7903 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9939 -1.7608 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2907 -2.0835 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9256 1.2282 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6425 1.5534 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9357 -0.6377 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3172 -0.8960 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 16 11 2 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 2 23 1 0 + 4 24 1 0 + 4 25 1 0 + 5 26 1 0 + 5 27 1 0 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 8 33 1 0 + 12 34 1 0 + 13 35 1 0 + 15 36 1 0 + 16 37 1 0 + 17 38 1 0 + 17 39 1 0 + 18 40 1 0 +M END diff --git a/structures_3d/ABTXGJFUQRCPNH-UHFFFAOYSA-N.xyz b/structures_3d/ABTXGJFUQRCPNH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f65d4bf413f94e92cf3cf8b077d731b773b5c81d --- /dev/null +++ b/structures_3d/ABTXGJFUQRCPNH-UHFFFAOYSA-N.xyz @@ -0,0 +1,42 @@ +40 + +C -3.852088 2.381519 0.371746 +C -4.026959 0.961847 -0.029360 +N -3.165202 0.008241 0.628800 +C -3.719788 -1.300910 0.205239 +C -2.964136 -2.454692 0.773279 +C -1.779255 0.059880 0.204622 +C -1.019115 1.286156 0.575210 +N 0.354604 1.131188 0.111064 +C 1.224328 0.108917 0.568384 +O 0.840481 -0.750280 1.438634 +C 2.597575 -0.055886 0.107644 +C 3.370519 -1.066923 0.640058 +C 4.693002 -1.277068 0.244560 +C 5.273941 -0.456399 -0.713350 +C 4.502195 0.571409 -1.259881 +C 3.193284 0.745046 -0.839267 +N 6.621827 -0.680329 -1.107452 +Cl 0.682834 0.000000 0.000000 +H -3.515019 3.017113 -0.465900 +H -3.269627 2.506848 1.312566 +H -4.871010 2.839892 0.637282 +H -3.919397 0.876301 -1.148806 +H -5.108605 0.676773 0.130848 +H -4.773570 -1.376495 0.534468 +H -3.709190 -1.388709 -0.904057 +H -2.643587 -2.329313 1.827979 +H -3.669938 -3.333150 0.790891 +H -2.132901 -2.791432 0.105150 +H -1.224876 -0.842453 0.491791 +H -1.805797 0.027907 -0.918849 +H -1.002668 1.520774 1.641564 +H -1.382123 2.190286 0.005471 +H 0.777467 1.790328 -0.610601 +H 2.993871 -1.760803 1.400581 +H 5.290687 -2.083458 0.678294 +H 4.925624 1.228155 -2.007464 +H 2.642487 1.553416 -1.296277 +H 6.935748 -0.637680 -2.101866 +H 7.317209 -0.896015 -0.363328 +H -0.682834 0.000000 0.000000 diff --git a/structures_3d/ABXYLTURIBTGHV-UHFFFAOYSA-J.pdb b/structures_3d/ABXYLTURIBTGHV-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d43d8b96a888b63a97f6410cdd08d895c0b9a909 --- /dev/null +++ b/structures_3d/ABXYLTURIBTGHV-UHFFFAOYSA-J.pdb @@ -0,0 +1,182 @@ +HETATM 1 O1 UNL 1 -1.760 -4.796 -0.506 1.00 0.00 O +HETATM 2 C1 UNL 1 -1.308 -4.461 -1.602 1.00 0.00 C +HETATM 3 N1 UNL 1 -1.328 -5.348 -2.694 1.00 0.00 N +HETATM 4 C2 UNL 1 -1.041 -4.917 -4.058 1.00 0.00 C +HETATM 5 C3 UNL 1 -2.147 -6.536 -2.561 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.649 -3.083 -1.861 1.00 0.00 C +HETATM 7 O2 UNL 1 -0.667 -2.020 -0.935 1.00 0.00 O +HETATM 8 C5 UNL 1 -0.457 -2.252 0.389 1.00 0.00 C +HETATM 9 C6 UNL 1 -1.516 -1.880 1.263 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.940 -1.582 0.788 1.00 0.00 C +HETATM 11 C8 UNL 1 -3.140 -0.715 -0.440 1.00 0.00 C +HETATM 12 C9 UNL 1 -3.639 -1.288 -1.619 1.00 0.00 C +HETATM 13 C10 UNL 1 -3.708 -0.532 -2.794 1.00 0.00 C +HETATM 14 S1 UNL 1 -4.465 -1.292 -4.261 1.00 0.00 S +HETATM 15 O3 UNL 1 -3.761 -2.567 -4.376 1.00 0.00 O +HETATM 16 O4 UNL 1 -5.872 -1.398 -3.873 1.00 0.00 O1- +HETATM 17 O5 UNL 1 -4.208 -0.339 -5.340 1.00 0.00 O +HETATM 18 C11 UNL 1 -2.825 0.655 -0.445 1.00 0.00 C +HETATM 19 O6 UNL 1 -2.620 1.233 0.786 1.00 0.00 O +HETATM 20 C12 UNL 1 -3.623 2.196 1.107 1.00 0.00 C +HETATM 21 C13 UNL 1 -4.641 1.737 2.175 1.00 0.00 C +HETATM 22 N2 UNL 1 -5.001 2.642 3.187 1.00 0.00 N +HETATM 23 C14 UNL 1 -4.275 3.875 3.440 1.00 0.00 C +HETATM 24 C15 UNL 1 -5.784 2.118 4.294 1.00 0.00 C +HETATM 25 O7 UNL 1 -5.176 0.625 2.115 1.00 0.00 O +HETATM 26 C16 UNL 1 -1.281 -1.889 2.655 1.00 0.00 C +HETATM 27 C17 UNL 1 -0.042 -2.286 3.155 1.00 0.00 C +HETATM 28 S2 UNL 1 0.337 -2.150 4.925 1.00 0.00 S +HETATM 29 O8 UNL 1 1.758 -1.792 4.935 1.00 0.00 O +HETATM 30 O9 UNL 1 0.039 -3.488 5.429 1.00 0.00 O1- +HETATM 31 O10 UNL 1 -0.549 -1.088 5.400 1.00 0.00 O +HETATM 32 C18 UNL 1 0.971 -2.703 2.290 1.00 0.00 C +HETATM 33 C19 UNL 1 0.802 -2.654 0.894 1.00 0.00 C +HETATM 34 C20 UNL 1 1.995 -3.049 0.046 1.00 0.00 C +HETATM 35 C21 UNL 1 2.575 -2.049 -0.935 1.00 0.00 C +HETATM 36 C22 UNL 1 2.695 -0.663 -0.711 1.00 0.00 C +HETATM 37 O11 UNL 1 2.528 -0.119 0.535 1.00 0.00 O +HETATM 38 C23 UNL 1 3.463 -0.562 1.507 1.00 0.00 C +HETATM 39 C24 UNL 1 4.532 0.456 1.939 1.00 0.00 C +HETATM 40 N3 UNL 1 5.463 0.012 2.892 1.00 0.00 N +HETATM 41 C25 UNL 1 5.489 -1.339 3.434 1.00 0.00 C +HETATM 42 C26 UNL 1 6.598 0.858 3.204 1.00 0.00 C +HETATM 43 O12 UNL 1 4.581 1.601 1.484 1.00 0.00 O +HETATM 44 C27 UNL 1 3.006 0.228 -1.767 1.00 0.00 C +HETATM 45 C28 UNL 1 2.946 1.738 -1.597 1.00 0.00 C +HETATM 46 C29 UNL 1 1.714 2.488 -2.099 1.00 0.00 C +HETATM 47 C30 UNL 1 1.921 3.499 -3.063 1.00 0.00 C +HETATM 48 C31 UNL 1 0.854 4.265 -3.550 1.00 0.00 C +HETATM 49 S3 UNL 1 1.201 5.669 -4.650 1.00 0.00 S +HETATM 50 O13 UNL 1 -0.119 6.129 -5.083 1.00 0.00 O +HETATM 51 O14 UNL 1 1.907 6.596 -3.765 1.00 0.00 O1- +HETATM 52 O15 UNL 1 2.021 5.084 -5.707 1.00 0.00 O +HETATM 53 C32 UNL 1 -0.457 3.988 -3.155 1.00 0.00 C +HETATM 54 C33 UNL 1 -0.715 2.987 -2.201 1.00 0.00 C +HETATM 55 C34 UNL 1 -2.157 2.794 -1.732 1.00 0.00 C +HETATM 56 C35 UNL 1 -2.729 1.386 -1.654 1.00 0.00 C +HETATM 57 C36 UNL 1 -3.197 0.770 -2.831 1.00 0.00 C +HETATM 58 C37 UNL 1 0.392 2.316 -1.618 1.00 0.00 C +HETATM 59 O16 UNL 1 0.093 1.442 -0.618 1.00 0.00 O +HETATM 60 C38 UNL 1 0.474 1.811 0.692 1.00 0.00 C +HETATM 61 C39 UNL 1 -0.150 2.970 1.514 1.00 0.00 C +HETATM 62 N4 UNL 1 -0.049 2.877 2.918 1.00 0.00 N +HETATM 63 C40 UNL 1 0.649 1.790 3.602 1.00 0.00 C +HETATM 64 C41 UNL 1 -0.312 4.060 3.706 1.00 0.00 C +HETATM 65 O17 UNL 1 -0.657 3.965 0.993 1.00 0.00 O +HETATM 66 C42 UNL 1 3.457 -0.314 -2.988 1.00 0.00 C +HETATM 67 C43 UNL 1 3.563 -1.699 -3.135 1.00 0.00 C +HETATM 68 S4 UNL 1 4.401 -2.458 -4.559 1.00 0.00 S +HETATM 69 O18 UNL 1 5.412 -3.301 -3.912 1.00 0.00 O +HETATM 70 O19 UNL 1 3.325 -3.196 -5.221 1.00 0.00 O1- +HETATM 71 O20 UNL 1 4.954 -1.332 -5.301 1.00 0.00 O +HETATM 72 C44 UNL 1 3.089 -2.558 -2.139 1.00 0.00 C +HETATM 73 H1 UNL 1 -1.937 -4.454 -4.474 1.00 0.00 H +HETATM 74 H2 UNL 1 -0.212 -4.211 -4.090 1.00 0.00 H +HETATM 75 H3 UNL 1 -0.766 -5.788 -4.660 1.00 0.00 H +HETATM 76 H4 UNL 1 -2.162 -6.899 -1.529 1.00 0.00 H +HETATM 77 H5 UNL 1 -1.743 -7.330 -3.195 1.00 0.00 H +HETATM 78 H6 UNL 1 -3.168 -6.300 -2.870 1.00 0.00 H +HETATM 79 H7 UNL 1 0.380 -3.272 -2.165 1.00 0.00 H +HETATM 80 H8 UNL 1 -1.152 -2.674 -2.745 1.00 0.00 H +HETATM 81 H9 UNL 1 -3.419 -2.556 0.626 1.00 0.00 H +HETATM 82 H10 UNL 1 -3.503 -1.131 1.612 1.00 0.00 H +HETATM 83 H11 UNL 1 -3.959 -2.325 -1.643 1.00 0.00 H +HETATM 84 H12 UNL 1 -4.217 2.526 0.244 1.00 0.00 H +HETATM 85 H13 UNL 1 -3.073 3.066 1.462 1.00 0.00 H +HETATM 86 H14 UNL 1 -4.151 4.445 2.514 1.00 0.00 H +HETATM 87 H15 UNL 1 -4.838 4.501 4.141 1.00 0.00 H +HETATM 88 H16 UNL 1 -3.300 3.629 3.869 1.00 0.00 H +HETATM 89 H17 UNL 1 -6.427 2.906 4.692 1.00 0.00 H +HETATM 90 H18 UNL 1 -5.095 1.774 5.075 1.00 0.00 H +HETATM 91 H19 UNL 1 -6.416 1.279 3.989 1.00 0.00 H +HETATM 92 H20 UNL 1 -2.057 -1.579 3.351 1.00 0.00 H +HETATM 93 H21 UNL 1 1.916 -3.021 2.723 1.00 0.00 H +HETATM 94 H22 UNL 1 2.823 -3.378 0.691 1.00 0.00 H +HETATM 95 H23 UNL 1 1.699 -3.958 -0.492 1.00 0.00 H +HETATM 96 H24 UNL 1 2.877 -0.770 2.406 1.00 0.00 H +HETATM 97 H25 UNL 1 3.985 -1.473 1.198 1.00 0.00 H +HETATM 98 H26 UNL 1 5.834 -1.306 4.472 1.00 0.00 H +HETATM 99 H27 UNL 1 6.187 -1.935 2.839 1.00 0.00 H +HETATM 100 H28 UNL 1 4.505 -1.813 3.414 1.00 0.00 H +HETATM 101 H29 UNL 1 6.749 0.873 4.286 1.00 0.00 H +HETATM 102 H30 UNL 1 7.486 0.443 2.717 1.00 0.00 H +HETATM 103 H31 UNL 1 6.454 1.886 2.863 1.00 0.00 H +HETATM 104 H32 UNL 1 3.835 2.132 -2.112 1.00 0.00 H +HETATM 105 H33 UNL 1 3.134 2.024 -0.561 1.00 0.00 H +HETATM 106 H34 UNL 1 2.919 3.728 -3.431 1.00 0.00 H +HETATM 107 H35 UNL 1 -1.271 4.577 -3.568 1.00 0.00 H +HETATM 108 H36 UNL 1 -2.254 3.311 -0.777 1.00 0.00 H +HETATM 109 H37 UNL 1 -2.823 3.359 -2.401 1.00 0.00 H +HETATM 110 H38 UNL 1 -3.176 1.301 -3.779 1.00 0.00 H +HETATM 111 H39 UNL 1 0.295 0.896 1.257 1.00 0.00 H +HETATM 112 H40 UNL 1 1.545 2.017 0.742 1.00 0.00 H +HETATM 113 H41 UNL 1 0.449 1.834 4.674 1.00 0.00 H +HETATM 114 H42 UNL 1 0.305 0.816 3.240 1.00 0.00 H +HETATM 115 H43 UNL 1 1.727 1.892 3.426 1.00 0.00 H +HETATM 116 H44 UNL 1 -0.920 4.790 3.167 1.00 0.00 H +HETATM 117 H45 UNL 1 -0.842 3.773 4.619 1.00 0.00 H +HETATM 118 H46 UNL 1 0.643 4.526 3.972 1.00 0.00 H +HETATM 119 H47 UNL 1 3.769 0.334 -3.804 1.00 0.00 H +HETATM 120 H48 UNL 1 3.126 -3.629 -2.324 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 6 +CONECT 3 4 5 +CONECT 4 73 74 75 +CONECT 5 76 77 78 +CONECT 6 7 79 80 +CONECT 7 8 +CONECT 8 9 33 33 +CONECT 9 10 26 26 +CONECT 10 11 81 82 +CONECT 11 12 18 18 +CONECT 12 13 13 83 +CONECT 13 14 57 +CONECT 14 15 15 16 17 +CONECT 14 17 +CONECT 18 19 56 +CONECT 19 20 +CONECT 20 21 84 85 +CONECT 21 22 25 25 +CONECT 22 23 24 +CONECT 23 86 87 88 +CONECT 24 89 90 91 +CONECT 26 27 92 +CONECT 27 28 32 32 +CONECT 28 29 29 30 31 +CONECT 28 31 +CONECT 32 33 93 +CONECT 33 34 +CONECT 34 35 94 95 +CONECT 35 36 36 72 +CONECT 36 37 44 +CONECT 37 38 +CONECT 38 39 96 97 +CONECT 39 40 43 43 +CONECT 40 41 42 +CONECT 41 98 99 100 +CONECT 42 101 102 103 +CONECT 44 45 66 66 +CONECT 45 46 104 105 +CONECT 46 47 58 58 +CONECT 47 48 48 106 +CONECT 48 49 53 +CONECT 49 50 50 51 52 +CONECT 49 52 +CONECT 53 54 54 107 +CONECT 54 55 58 +CONECT 55 56 108 109 +CONECT 56 57 57 +CONECT 57 110 +CONECT 58 59 +CONECT 59 60 +CONECT 60 61 111 112 +CONECT 61 62 65 65 +CONECT 62 63 64 +CONECT 63 113 114 115 +CONECT 64 116 117 118 +CONECT 66 67 119 +CONECT 67 68 72 72 +CONECT 68 69 69 70 71 +CONECT 68 71 +CONECT 72 120 +END diff --git a/structures_3d/ABXYLTURIBTGHV-UHFFFAOYSA-J.sdf b/structures_3d/ABXYLTURIBTGHV-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a3c4f98cbf5bbe33038c6074b30bdcf333244e24 --- /dev/null +++ b/structures_3d/ABXYLTURIBTGHV-UHFFFAOYSA-J.sdf @@ -0,0 +1,250 @@ + + RDKit 3D + +120124 0 0 0 0 0 0 0 0999 V2000 + -1.7604 -4.7962 -0.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3078 -4.4612 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3282 -5.3484 -2.6939 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 -4.9165 -4.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1467 -6.5357 -2.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6494 -3.0830 -1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6670 -2.0200 -0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4566 -2.2524 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5157 -1.8798 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9404 -1.5823 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1400 -0.7153 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6394 -1.2877 -1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7079 -0.5323 -2.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4647 -1.2916 -4.2607 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7608 -2.5667 -4.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8719 -1.3985 -3.8728 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2080 -0.3385 -5.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8249 0.6554 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6203 1.2334 0.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6231 2.1956 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6411 1.7367 2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0012 2.6418 3.1868 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2746 3.8751 3.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7840 2.1178 4.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1763 0.6249 2.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2814 -1.8892 2.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0417 -2.2863 3.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3372 -2.1498 4.9250 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7583 -1.7922 4.9351 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0395 -3.4884 5.4292 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5488 -1.0880 5.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9710 -2.7032 2.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8017 -2.6543 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9949 -3.0490 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5750 -2.0486 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6948 -0.6632 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5276 -0.1185 0.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4628 -0.5619 1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5324 0.4560 1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4633 0.0119 2.8924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4888 -1.3388 3.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5979 0.8584 3.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5812 1.6009 1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0056 0.2276 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9463 1.7381 -1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7143 2.4882 -2.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9210 3.4987 -3.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8538 4.2651 -3.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2010 5.6687 -4.6504 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1189 6.1290 -5.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9073 6.5956 -3.7652 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0214 5.0835 -5.7072 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4565 3.9882 -3.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7148 2.9867 -2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1567 2.7944 -1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7289 1.3857 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1973 0.7700 -2.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3917 2.3155 -1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0925 1.4420 -0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4743 1.8111 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1500 2.9703 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0485 2.8769 2.9177 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6488 1.7897 3.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3120 4.0600 3.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6571 3.9654 0.9934 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4568 -0.3137 -2.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5630 -1.6995 -3.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4006 -2.4585 -4.5588 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4119 -3.3010 -3.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3252 -3.1959 -5.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9540 -1.3322 -5.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0894 -2.5580 -2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9370 -4.4537 -4.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2119 -4.2106 -4.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7663 -5.7877 -4.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1618 -6.8990 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7435 -7.3299 -3.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1682 -6.2997 -2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3800 -3.2718 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1525 -2.6738 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4194 -2.5557 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5027 -1.1313 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9594 -2.3254 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2171 2.5257 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0735 3.0659 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1507 4.4447 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8375 4.5014 4.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3004 3.6291 3.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4267 2.9060 4.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0953 1.7743 5.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4163 1.2789 3.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0573 -1.5786 3.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9157 -3.0209 2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8234 -3.3776 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6986 -3.9578 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8770 -0.7703 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9847 -1.4729 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8339 -1.3056 4.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1866 -1.9351 2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5055 -1.8126 3.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7486 0.8727 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4865 0.4428 2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4536 1.8863 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8354 2.1321 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1344 2.0240 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9189 3.7279 -3.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2707 4.5766 -3.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2539 3.3108 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8235 3.3589 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 1.3006 -3.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2954 0.8960 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5447 2.0173 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4493 1.8338 4.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3046 0.8163 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7273 1.8915 3.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9204 4.7899 3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8423 3.7729 4.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6427 4.5264 3.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7695 0.3342 -3.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1263 -3.6291 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 14 17 2 0 + 11 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 22 24 1 0 + 21 25 2 0 + 9 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 28 30 1 0 + 28 31 2 0 + 27 32 2 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 40 42 1 0 + 39 43 2 0 + 36 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 49 50 2 0 + 49 51 1 0 + 49 52 2 0 + 48 53 1 0 + 53 54 2 0 + 54 55 1 0 + 55 56 1 0 + 56 57 2 0 + 54 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 62 64 1 0 + 61 65 2 0 + 44 66 2 0 + 66 67 1 0 + 67 68 1 0 + 68 69 2 0 + 68 70 1 0 + 68 71 2 0 + 67 72 2 0 + 33 8 2 0 + 57 13 1 0 + 56 18 1 0 + 72 35 1 0 + 58 46 2 0 + 4 73 1 0 + 4 74 1 0 + 4 75 1 0 + 5 76 1 0 + 5 77 1 0 + 5 78 1 0 + 6 79 1 0 + 6 80 1 0 + 10 81 1 0 + 10 82 1 0 + 12 83 1 0 + 20 84 1 0 + 20 85 1 0 + 23 86 1 0 + 23 87 1 0 + 23 88 1 0 + 24 89 1 0 + 24 90 1 0 + 24 91 1 0 + 26 92 1 0 + 32 93 1 0 + 34 94 1 0 + 34 95 1 0 + 38 96 1 0 + 38 97 1 0 + 41 98 1 0 + 41 99 1 0 + 41100 1 0 + 42101 1 0 + 42102 1 0 + 42103 1 0 + 45104 1 0 + 45105 1 0 + 47106 1 0 + 53107 1 0 + 55108 1 0 + 55109 1 0 + 57110 1 0 + 60111 1 0 + 60112 1 0 + 63113 1 0 + 63114 1 0 + 63115 1 0 + 64116 1 0 + 64117 1 0 + 64118 1 0 + 66119 1 0 + 72120 1 0 +M CHG 4 16 -1 30 -1 51 -1 70 -1 +M END diff --git a/structures_3d/ABXYLTURIBTGHV-UHFFFAOYSA-J.xyz b/structures_3d/ABXYLTURIBTGHV-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..31b5a8ee1e4f8aebb26d8e2ca6e430b4d034a5e5 --- /dev/null +++ b/structures_3d/ABXYLTURIBTGHV-UHFFFAOYSA-J.xyz @@ -0,0 +1,122 @@ +120 + +O -1.760366 -4.796234 -0.506300 +C -1.307842 -4.461239 -1.602375 +N -1.328178 -5.348427 -2.693908 +C -1.040623 -4.916522 -4.057918 +C -2.146706 -6.535722 -2.561057 +C -0.649398 -3.082988 -1.861185 +O -0.667038 -2.019982 -0.934699 +C -0.456602 -2.252446 0.389387 +C -1.515721 -1.879833 1.262694 +C -2.940447 -1.582307 0.788024 +C -3.139959 -0.715286 -0.439622 +C -3.639419 -1.287693 -1.619384 +C -3.707904 -0.532265 -2.793533 +S -4.464730 -1.291605 -4.260662 +O -3.760811 -2.566690 -4.375548 +O -5.871928 -1.398469 -3.872770 +O -4.207995 -0.338506 -5.339958 +C -2.824875 0.655421 -0.444542 +O -2.620323 1.233425 0.785649 +C -3.623094 2.195607 1.107412 +C -4.641104 1.736669 2.174808 +N -5.001161 2.641837 3.186798 +C -4.274555 3.875081 3.439846 +C -5.784003 2.117817 4.293900 +O -5.176304 0.624904 2.114895 +C -1.281429 -1.889180 2.654981 +C -0.041709 -2.286322 3.154606 +S 0.337167 -2.149784 4.925032 +O 1.758275 -1.792169 4.935073 +O 0.039496 -3.488363 5.429158 +O -0.548822 -1.087976 5.399857 +C 0.970956 -2.703200 2.290352 +C 0.801727 -2.654253 0.894155 +C 1.994899 -3.049040 0.045627 +C 2.575010 -2.048584 -0.934704 +C 2.694778 -0.663219 -0.710852 +O 2.527625 -0.118522 0.534956 +C 3.462814 -0.561927 1.506970 +C 4.532406 0.456049 1.939112 +N 5.463255 0.011939 2.892381 +C 5.488838 -1.338810 3.433550 +C 6.597927 0.858445 3.204005 +O 4.581153 1.600862 1.484477 +C 3.005587 0.227617 -1.766921 +C 2.946322 1.738063 -1.597372 +C 1.714345 2.488150 -2.099442 +C 1.921036 3.498703 -3.062503 +C 0.853808 4.265101 -3.549522 +S 1.200975 5.668663 -4.650437 +O -0.118948 6.128960 -5.083455 +O 1.907270 6.595585 -3.765220 +O 2.021440 5.083512 -5.707242 +C -0.456546 3.988186 -3.154708 +C -0.714809 2.986686 -2.201008 +C -2.156708 2.794375 -1.732393 +C -2.728918 1.385688 -1.653610 +C -3.197322 0.770038 -2.831041 +C 0.391733 2.315548 -1.617979 +O 0.092550 1.442014 -0.617783 +C 0.474333 1.811067 0.692328 +C -0.150041 2.970252 1.514495 +N -0.048540 2.876883 2.917723 +C 0.648789 1.789686 3.601862 +C -0.311952 4.060006 3.706236 +O -0.657104 3.965385 0.993352 +C 3.456782 -0.313675 -2.987948 +C 3.562950 -1.699461 -3.134504 +S 4.400605 -2.458457 -4.558790 +O 5.411856 -3.301002 -3.912343 +O 3.325245 -3.195928 -5.221324 +O 4.954021 -1.332161 -5.301414 +C 3.089434 -2.558007 -2.138537 +H -1.936952 -4.453724 -4.473656 +H -0.211889 -4.210569 -4.090155 +H -0.766253 -5.787722 -4.659671 +H -2.161764 -6.898952 -1.528728 +H -1.743453 -7.329859 -3.194657 +H -3.168221 -6.299660 -2.869948 +H 0.380010 -3.271801 -2.165287 +H -1.152474 -2.673802 -2.744778 +H -3.419409 -2.555666 0.626193 +H -3.502720 -1.131285 1.612125 +H -3.959369 -2.325390 -1.642736 +H -4.217068 2.525719 0.244179 +H -3.073460 3.065885 1.461998 +H -4.150726 4.444690 2.514066 +H -4.837549 4.501351 4.141272 +H -3.300403 3.629063 3.868952 +H -6.426697 2.905966 4.691666 +H -5.095266 1.774304 5.074536 +H -6.416261 1.278935 3.988999 +H -2.057340 -1.578590 3.350719 +H 1.915709 -3.020934 2.723341 +H 2.823406 -3.377594 0.690965 +H 1.698607 -3.957761 -0.491607 +H 2.877017 -0.770304 2.405744 +H 3.984687 -1.472854 1.197544 +H 5.833945 -1.305567 4.471956 +H 6.186552 -1.935080 2.838677 +H 4.505479 -1.812624 3.414277 +H 6.748631 0.872699 4.285908 +H 7.486461 0.442831 2.716889 +H 6.453626 1.886343 2.862836 +H 3.835371 2.132133 -2.112400 +H 3.134396 2.024000 -0.560752 +H 2.918906 3.727886 -3.430645 +H -1.270694 4.576625 -3.568104 +H -2.253892 3.310786 -0.777213 +H -2.823471 3.358942 -2.400768 +H -3.176023 1.300564 -3.779399 +H 0.295361 0.896022 1.256963 +H 1.544748 2.017261 0.741848 +H 0.449268 1.833791 4.674061 +H 0.304556 0.816306 3.240427 +H 1.727320 1.891504 3.425781 +H -0.920353 4.789866 3.166816 +H -0.842329 3.772859 4.618547 +H 0.642712 4.526363 3.972080 +H 3.769499 0.334216 -3.804412 +H 3.126295 -3.629143 -2.323638 diff --git a/structures_3d/ABZLKHKQJHEPAX-UHFFFAOYSA-N.pdb b/structures_3d/ABZLKHKQJHEPAX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e99b21ec0daf3278f9b01315ab51ec0abf341291 --- /dev/null +++ b/structures_3d/ABZLKHKQJHEPAX-UHFFFAOYSA-N.pdb @@ -0,0 +1,78 @@ +HETATM 1 C1 UNL 1 5.662 1.912 -0.400 1.00 0.00 C +HETATM 2 N1 UNL 1 5.203 0.539 -0.567 1.00 0.00 N +HETATM 3 C2 UNL 1 5.967 -0.285 -1.503 1.00 0.00 C +HETATM 4 C3 UNL 1 3.873 0.212 -0.287 1.00 0.00 C +HETATM 5 C4 UNL 1 3.030 1.076 0.427 1.00 0.00 C +HETATM 6 C5 UNL 1 1.707 0.732 0.731 1.00 0.00 C +HETATM 7 C6 UNL 1 1.171 -0.513 0.385 1.00 0.00 C +HETATM 8 C7 UNL 1 1.981 -1.376 -0.345 1.00 0.00 C +HETATM 9 C8 UNL 1 3.301 -1.014 -0.674 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.201 -0.871 0.833 1.00 0.00 C +HETATM 11 C10 UNL 1 -0.908 0.120 1.427 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.235 -0.041 2.018 1.00 0.00 C +HETATM 13 C12 UNL 1 -3.154 0.910 1.789 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.725 1.999 0.852 1.00 0.00 C +HETATM 15 N2 UNL 1 -3.476 2.472 -0.099 1.00 0.00 N1+ +HETATM 16 C14 UNL 1 -2.924 3.398 -1.130 1.00 0.00 C +HETATM 17 C15 UNL 1 -4.865 2.001 -0.389 1.00 0.00 C +HETATM 18 C16 UNL 1 -1.304 2.459 1.072 1.00 0.00 C +HETATM 19 C17 UNL 1 -0.416 1.487 1.338 1.00 0.00 C +HETATM 20 O1 UNL 1 0.947 1.701 1.354 1.00 0.00 O +HETATM 21 C18 UNL 1 -0.889 -2.160 0.565 1.00 0.00 C +HETATM 22 C19 UNL 1 -0.522 -3.300 1.298 1.00 0.00 C +HETATM 23 C20 UNL 1 -1.203 -4.506 1.114 1.00 0.00 C +HETATM 24 C21 UNL 1 -2.261 -4.583 0.208 1.00 0.00 C +HETATM 25 C22 UNL 1 -2.631 -3.460 -0.537 1.00 0.00 C +HETATM 26 C23 UNL 1 -1.947 -2.244 -0.379 1.00 0.00 C +HETATM 27 C24 UNL 1 -2.375 -1.055 -1.198 1.00 0.00 C +HETATM 28 O2 UNL 1 -3.485 -0.486 -0.884 1.00 0.00 O +HETATM 29 O3 UNL 1 -1.592 -0.660 -2.125 1.00 0.00 O1- +HETATM 30 H1 UNL 1 6.729 2.008 -0.635 1.00 0.00 H +HETATM 31 H2 UNL 1 5.112 2.593 -1.058 1.00 0.00 H +HETATM 32 H3 UNL 1 5.554 2.242 0.637 1.00 0.00 H +HETATM 33 H4 UNL 1 6.999 0.072 -1.597 1.00 0.00 H +HETATM 34 H5 UNL 1 5.517 -0.267 -2.504 1.00 0.00 H +HETATM 35 H6 UNL 1 6.039 -1.321 -1.151 1.00 0.00 H +HETATM 36 H7 UNL 1 3.375 2.048 0.759 1.00 0.00 H +HETATM 37 H8 UNL 1 1.604 -2.338 -0.685 1.00 0.00 H +HETATM 38 H9 UNL 1 3.864 -1.733 -1.257 1.00 0.00 H +HETATM 39 H10 UNL 1 -2.467 -0.939 2.581 1.00 0.00 H +HETATM 40 H11 UNL 1 -4.170 0.805 2.133 1.00 0.00 H +HETATM 41 H12 UNL 1 -3.637 3.492 -1.955 1.00 0.00 H +HETATM 42 H13 UNL 1 -1.978 3.001 -1.509 1.00 0.00 H +HETATM 43 H14 UNL 1 -2.793 4.379 -0.665 1.00 0.00 H +HETATM 44 H15 UNL 1 -5.202 1.256 0.335 1.00 0.00 H +HETATM 45 H16 UNL 1 -4.885 1.573 -1.394 1.00 0.00 H +HETATM 46 H17 UNL 1 -5.525 2.870 -0.325 1.00 0.00 H +HETATM 47 H18 UNL 1 -0.999 3.477 0.876 1.00 0.00 H +HETATM 48 H19 UNL 1 0.293 -3.253 2.016 1.00 0.00 H +HETATM 49 H20 UNL 1 -0.908 -5.387 1.676 1.00 0.00 H +HETATM 50 H21 UNL 1 -2.796 -5.521 0.072 1.00 0.00 H +HETATM 51 H22 UNL 1 -3.456 -3.517 -1.245 1.00 0.00 H +CONECT 1 2 30 31 32 +CONECT 2 3 4 +CONECT 3 33 34 35 +CONECT 4 5 5 9 +CONECT 5 6 36 +CONECT 6 7 7 20 +CONECT 7 8 10 +CONECT 8 9 9 37 +CONECT 9 38 +CONECT 10 11 11 21 +CONECT 11 12 19 +CONECT 12 13 13 39 +CONECT 13 14 40 +CONECT 14 15 15 18 +CONECT 15 16 17 +CONECT 16 41 42 43 +CONECT 17 44 45 46 +CONECT 18 19 19 47 +CONECT 19 20 +CONECT 21 22 22 26 +CONECT 22 23 48 +CONECT 23 24 24 49 +CONECT 24 25 50 +CONECT 25 26 26 51 +CONECT 26 27 +CONECT 27 28 28 29 +END diff --git a/structures_3d/ABZLKHKQJHEPAX-UHFFFAOYSA-N.sdf b/structures_3d/ABZLKHKQJHEPAX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cfc8f17cbbe288bb2af33d3140ca2d045f431510 --- /dev/null +++ b/structures_3d/ABZLKHKQJHEPAX-UHFFFAOYSA-N.sdf @@ -0,0 +1,111 @@ + + RDKit 3D + + 51 54 0 0 0 0 0 0 0 0999 V2000 + 5.6616 1.9117 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2031 0.5392 -0.5668 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9666 -0.2852 -1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8729 0.2124 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0304 1.0761 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7071 0.7318 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1715 -0.5134 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9813 -1.3763 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3012 -1.0144 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2005 -0.8708 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9082 0.1196 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2350 -0.0412 2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1536 0.9099 1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7254 1.9994 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4758 2.4716 -0.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9242 3.3981 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8645 2.0011 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3041 2.4588 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4160 1.4867 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9472 1.7005 1.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8890 -2.1604 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5218 -3.2997 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2028 -4.5060 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2612 -4.5826 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6309 -3.4596 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9468 -2.2436 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3755 -1.0551 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4849 -0.4858 -0.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5922 -0.6605 -2.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7292 2.0076 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1119 2.5925 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5535 2.2419 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9990 0.0719 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5166 -0.2672 -2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0388 -1.3214 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3746 2.0481 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6036 -2.3377 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8640 -1.7335 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4670 -0.9387 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1704 0.8047 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6368 3.4917 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9783 3.0007 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7926 4.3792 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2015 1.2560 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8849 1.5728 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5250 2.8703 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9990 3.4768 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2933 -3.2534 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9077 -5.3870 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7957 -5.5206 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4560 -3.5169 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 3 + 15 16 1 0 + 15 17 1 0 + 14 18 1 0 + 18 19 2 0 + 19 20 1 0 + 10 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 27 29 1 0 + 9 4 1 0 + 20 6 1 0 + 19 11 1 0 + 26 21 1 0 + 1 30 1 0 + 1 31 1 0 + 1 32 1 0 + 3 33 1 0 + 3 34 1 0 + 3 35 1 0 + 5 36 1 0 + 8 37 1 0 + 9 38 1 0 + 12 39 1 0 + 13 40 1 0 + 16 41 1 0 + 16 42 1 0 + 16 43 1 0 + 17 44 1 0 + 17 45 1 0 + 17 46 1 0 + 18 47 1 0 + 22 48 1 0 + 23 49 1 0 + 24 50 1 0 + 25 51 1 0 +M CHG 2 15 1 29 -1 +M END diff --git a/structures_3d/ABZLKHKQJHEPAX-UHFFFAOYSA-N.xyz b/structures_3d/ABZLKHKQJHEPAX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..40c5a2a56f65d89b7149b91412a46a6fe8609825 --- /dev/null +++ b/structures_3d/ABZLKHKQJHEPAX-UHFFFAOYSA-N.xyz @@ -0,0 +1,53 @@ +51 + +C 5.661581 1.911704 -0.400140 +N 5.203063 0.539236 -0.566765 +C 5.966558 -0.285233 -1.502677 +C 3.872901 0.212374 -0.287225 +C 3.030397 1.076061 0.427303 +C 1.707061 0.731780 0.731430 +C 1.171483 -0.513414 0.384910 +C 1.981337 -1.376278 -0.345228 +C 3.301164 -1.014446 -0.673525 +C -0.200505 -0.870793 0.833159 +C -0.908214 0.119566 1.427382 +C -2.235046 -0.041178 2.018304 +C -3.153573 0.909905 1.789395 +C -2.725414 1.999357 0.851672 +N -3.475801 2.471572 -0.099376 +C -2.924201 3.398087 -1.129661 +C -4.864550 2.001149 -0.388700 +C -1.304108 2.458796 1.071669 +C -0.415951 1.486672 1.338075 +O 0.947215 1.700519 1.353643 +C -0.888963 -2.160365 0.564602 +C -0.521785 -3.299664 1.298100 +C -1.202753 -4.506029 1.114171 +C -2.261190 -4.582559 0.207663 +C -2.630897 -3.459577 -0.536838 +C -1.946804 -2.243572 -0.379045 +C -2.375474 -1.055084 -1.197588 +O -3.484941 -0.485780 -0.884322 +O -1.592207 -0.660451 -2.124944 +H 6.729182 2.007563 -0.634802 +H 5.111896 2.592501 -1.058281 +H 5.553531 2.241851 0.636834 +H 6.999038 0.071857 -1.596784 +H 5.516574 -0.267173 -2.503865 +H 6.038840 -1.321363 -1.151217 +H 3.374620 2.048075 0.759138 +H 1.603649 -2.337710 -0.684803 +H 3.864014 -1.733484 -1.257203 +H -2.467009 -0.938744 2.580883 +H -4.170415 0.804704 2.133026 +H -3.636799 3.491730 -1.955022 +H -1.978265 3.000662 -1.508659 +H -2.792608 4.379165 -0.665183 +H -5.201518 1.256002 0.334812 +H -4.884885 1.572764 -1.393875 +H -5.525023 2.870283 -0.324566 +H -0.999020 3.476785 0.876196 +H 0.293264 -3.253373 2.015721 +H -0.907677 -5.386992 1.675815 +H -2.795740 -5.520563 0.071818 +H -3.456035 -3.516890 -1.245430 diff --git a/structures_3d/ACOJCCLIDPZYJC-UHFFFAOYSA-M.pdb b/structures_3d/ACOJCCLIDPZYJC-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..54ecb1bdf9ba326fb2493c3751c417ae4053bb93 --- /dev/null +++ b/structures_3d/ACOJCCLIDPZYJC-UHFFFAOYSA-M.pdb @@ -0,0 +1,61 @@ +HETATM 1 C1 UNL 1 1.097 -0.089 1.388 1.00 0.00 C +HETATM 2 N1 UNL 1 1.875 0.265 0.220 1.00 0.00 N +HETATM 3 C2 UNL 1 3.236 -0.120 0.167 1.00 0.00 C +HETATM 4 C3 UNL 1 3.976 -0.768 1.153 1.00 0.00 C +HETATM 5 C4 UNL 1 5.326 -1.067 0.924 1.00 0.00 C +HETATM 6 C5 UNL 1 5.941 -0.727 -0.286 1.00 0.00 C +HETATM 7 C6 UNL 1 5.214 -0.085 -1.286 1.00 0.00 C +HETATM 8 C7 UNL 1 3.877 0.206 -1.048 1.00 0.00 C +HETATM 9 S1 UNL 1 2.766 0.994 -2.200 1.00 0.00 S +HETATM 10 C8 UNL 1 1.445 0.800 -0.997 1.00 0.00 C +HETATM 11 C9 UNL 1 0.225 1.172 -1.432 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.056 1.108 -0.719 1.00 0.00 C +HETATM 13 C11 UNL 1 -1.523 2.290 -0.156 1.00 0.00 C +HETATM 14 C12 UNL 1 -2.739 2.295 0.500 1.00 0.00 C +HETATM 15 N2 UNL 1 -3.490 1.176 0.608 1.00 0.00 N1+ +HETATM 16 C13 UNL 1 -3.076 -0.014 0.069 1.00 0.00 C +HETATM 17 C14 UNL 1 -3.846 -1.192 0.172 1.00 0.00 C +HETATM 18 C15 UNL 1 -3.412 -2.396 -0.386 1.00 0.00 C +HETATM 19 C16 UNL 1 -2.201 -2.449 -1.059 1.00 0.00 C +HETATM 20 C17 UNL 1 -1.421 -1.300 -1.176 1.00 0.00 C +HETATM 21 C18 UNL 1 -1.830 -0.067 -0.618 1.00 0.00 C +HETATM 22 C19 UNL 1 -4.781 1.282 1.323 1.00 0.00 C +HETATM 23 H1 UNL 1 1.658 0.059 2.317 1.00 0.00 H +HETATM 24 H2 UNL 1 0.774 -1.134 1.335 1.00 0.00 H +HETATM 25 H3 UNL 1 0.212 0.541 1.498 1.00 0.00 H +HETATM 26 H4 UNL 1 3.540 -1.055 2.103 1.00 0.00 H +HETATM 27 H5 UNL 1 5.904 -1.572 1.695 1.00 0.00 H +HETATM 28 H6 UNL 1 6.990 -0.967 -0.447 1.00 0.00 H +HETATM 29 H7 UNL 1 5.684 0.176 -2.229 1.00 0.00 H +HETATM 30 H8 UNL 1 0.123 1.569 -2.443 1.00 0.00 H +HETATM 31 H9 UNL 1 -0.943 3.209 -0.228 1.00 0.00 H +HETATM 32 H10 UNL 1 -3.121 3.210 0.946 1.00 0.00 H +HETATM 33 H11 UNL 1 -4.804 -1.214 0.684 1.00 0.00 H +HETATM 34 H12 UNL 1 -4.020 -3.296 -0.298 1.00 0.00 H +HETATM 35 H13 UNL 1 -1.858 -3.385 -1.499 1.00 0.00 H +HETATM 36 H14 UNL 1 -0.475 -1.386 -1.714 1.00 0.00 H +HETATM 37 H15 UNL 1 -5.580 1.018 0.624 1.00 0.00 H +HETATM 38 H16 UNL 1 -4.750 0.609 2.183 1.00 0.00 H +HETATM 39 H17 UNL 1 -4.937 2.305 1.675 1.00 0.00 H +CONECT 1 2 23 24 25 +CONECT 2 3 10 +CONECT 3 4 4 8 +CONECT 4 5 26 +CONECT 5 6 6 27 +CONECT 6 7 28 +CONECT 7 8 8 29 +CONECT 8 9 +CONECT 9 10 +CONECT 10 11 11 +CONECT 11 12 30 +CONECT 12 13 13 21 +CONECT 13 14 31 +CONECT 14 15 15 32 +CONECT 15 16 22 +CONECT 16 17 17 21 +CONECT 17 18 33 +CONECT 18 19 19 34 +CONECT 19 20 35 +CONECT 20 21 21 36 +CONECT 22 37 38 39 +END diff --git a/structures_3d/ACOJCCLIDPZYJC-UHFFFAOYSA-M.sdf b/structures_3d/ACOJCCLIDPZYJC-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2a5426976ac794001c09fc1b3e5bf0889b468e61 --- /dev/null +++ b/structures_3d/ACOJCCLIDPZYJC-UHFFFAOYSA-M.sdf @@ -0,0 +1,87 @@ + + RDKit 3D + + 39 42 0 0 0 0 0 0 0 0999 V2000 + 1.0972 -0.0893 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8751 0.2652 0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2358 -0.1202 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9756 -0.7677 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3255 -1.0674 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9411 -0.7269 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2138 -0.0854 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8774 0.2064 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7663 0.9936 -2.1995 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4449 0.8003 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2250 1.1719 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0560 1.1081 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5233 2.2897 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7387 2.2949 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4901 1.1760 0.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0760 -0.0143 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8461 -1.1923 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4117 -2.3962 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2011 -2.4487 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4206 -1.2998 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8301 -0.0672 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7812 1.2822 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6579 0.0594 2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7743 -1.1343 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2124 0.5408 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5405 -1.0551 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9042 -1.5716 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9898 -0.9669 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6840 0.1756 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1229 1.5691 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9428 3.2086 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1213 3.2099 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8039 -1.2144 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0199 -3.2956 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8583 -3.3849 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4752 -1.3857 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5798 1.0183 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7503 0.6088 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9372 2.3051 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 3 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 15 22 1 0 + 10 2 1 0 + 8 3 1 0 + 21 12 1 0 + 21 16 1 0 + 1 23 1 0 + 1 24 1 0 + 1 25 1 0 + 4 26 1 0 + 5 27 1 0 + 6 28 1 0 + 7 29 1 0 + 11 30 1 0 + 13 31 1 0 + 14 32 1 0 + 17 33 1 0 + 18 34 1 0 + 19 35 1 0 + 20 36 1 0 + 22 37 1 0 + 22 38 1 0 + 22 39 1 0 +M CHG 1 15 1 +M END diff --git a/structures_3d/ACOJCCLIDPZYJC-UHFFFAOYSA-M.xyz b/structures_3d/ACOJCCLIDPZYJC-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..169e1ad598917288b61d169c154c0ab55c6c0d8c --- /dev/null +++ b/structures_3d/ACOJCCLIDPZYJC-UHFFFAOYSA-M.xyz @@ -0,0 +1,41 @@ +39 + +C 1.097160 -0.089340 1.387944 +N 1.875052 0.265213 0.220478 +C 3.235814 -0.120248 0.166628 +C 3.975591 -0.767742 1.152559 +C 5.325502 -1.067428 0.923918 +C 5.941113 -0.726873 -0.285988 +C 5.213830 -0.085397 -1.285893 +C 3.877431 0.206355 -1.047737 +S 2.766295 0.993558 -2.199541 +C 1.444899 0.800330 -0.996779 +C 0.224979 1.171909 -1.432042 +C -1.056041 1.108065 -0.719149 +C -1.523311 2.289661 -0.156368 +C -2.738658 2.294879 0.499947 +N -3.490126 1.175983 0.607957 +C -3.076029 -0.014280 0.069275 +C -3.846079 -1.192319 0.172096 +C -3.411711 -2.396161 -0.385839 +C -2.201056 -2.448705 -1.059358 +C -1.420599 -1.299793 -1.176116 +C -1.830130 -0.067160 -0.618117 +C -4.781153 1.282165 1.322595 +H 1.657902 0.059410 2.317219 +H 0.774346 -1.134348 1.335148 +H 0.212358 0.540834 1.498010 +H 3.540452 -1.055082 2.102818 +H 5.904225 -1.571582 1.695494 +H 6.989844 -0.966899 -0.446856 +H 5.683985 0.175573 -2.228709 +H 0.122897 1.569125 -2.443164 +H -0.942828 3.208579 -0.228027 +H -3.121313 3.209913 0.945894 +H -4.803905 -1.214411 0.684070 +H -4.019893 -3.295594 -0.297888 +H -1.858338 -3.384866 -1.498783 +H -0.475163 -1.385662 -1.713565 +H -5.579845 1.018349 0.624469 +H -4.750279 0.608847 2.183161 +H -4.937216 2.305139 1.674504 diff --git a/structures_3d/ACOXDNIKAQKCRB-UHFFFAOYSA-N.pdb b/structures_3d/ACOXDNIKAQKCRB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..96d24c24bee893213bc26602c87a9e07f6db3227 --- /dev/null +++ b/structures_3d/ACOXDNIKAQKCRB-UHFFFAOYSA-N.pdb @@ -0,0 +1,124 @@ +HETATM 1 O1 UNL 1 -5.703 1.250 2.158 1.00 0.00 O +HETATM 2 C1 UNL 1 -5.135 0.251 1.722 1.00 0.00 C +HETATM 3 N1 UNL 1 -5.821 -0.892 1.336 1.00 0.00 N +HETATM 4 C2 UNL 1 -7.241 -0.997 1.662 1.00 0.00 C +HETATM 5 C3 UNL 1 -8.184 -0.497 0.558 1.00 0.00 C +HETATM 6 C4 UNL 1 -8.153 1.024 0.413 1.00 0.00 C +HETATM 7 N2 UNL 1 -9.211 1.576 -0.570 1.00 0.00 N1+ +HETATM 8 C5 UNL 1 -9.028 3.097 -0.630 1.00 0.00 C +HETATM 9 C6 UNL 1 -10.630 1.291 -0.092 1.00 0.00 C +HETATM 10 C7 UNL 1 -9.021 1.015 -1.973 1.00 0.00 C +HETATM 11 C8 UNL 1 -5.262 -1.893 0.550 1.00 0.00 C +HETATM 12 O2 UNL 1 -5.931 -2.762 -0.001 1.00 0.00 O +HETATM 13 C9 UNL 1 -3.793 -1.855 0.358 1.00 0.00 C +HETATM 14 C10 UNL 1 -3.033 -0.797 0.859 1.00 0.00 C +HETATM 15 C11 UNL 1 -3.666 0.253 1.526 1.00 0.00 C +HETATM 16 C12 UNL 1 -2.925 1.318 2.021 1.00 0.00 C +HETATM 17 C13 UNL 1 -1.542 1.332 1.856 1.00 0.00 C +HETATM 18 C14 UNL 1 -0.839 0.295 1.193 1.00 0.00 C +HETATM 19 C15 UNL 1 -1.609 -0.785 0.682 1.00 0.00 C +HETATM 20 C16 UNL 1 -0.970 -1.854 -0.002 1.00 0.00 C +HETATM 21 C17 UNL 1 -1.798 -2.894 -0.493 1.00 0.00 C +HETATM 22 C18 UNL 1 -3.180 -2.900 -0.320 1.00 0.00 C +HETATM 23 C19 UNL 1 0.454 -1.849 -0.168 1.00 0.00 C +HETATM 24 C20 UNL 1 1.226 -0.775 0.353 1.00 0.00 C +HETATM 25 C21 UNL 1 0.586 0.299 1.028 1.00 0.00 C +HETATM 26 C22 UNL 1 1.414 1.340 1.515 1.00 0.00 C +HETATM 27 C23 UNL 1 2.798 1.336 1.361 1.00 0.00 C +HETATM 28 C24 UNL 1 3.414 0.277 0.708 1.00 0.00 C +HETATM 29 C25 UNL 1 2.653 -0.778 0.199 1.00 0.00 C +HETATM 30 C26 UNL 1 3.285 -1.832 -0.464 1.00 0.00 C +HETATM 31 C27 UNL 1 2.539 -2.881 -0.984 1.00 0.00 C +HETATM 32 C28 UNL 1 1.154 -2.884 -0.835 1.00 0.00 C +HETATM 33 C29 UNL 1 4.757 -1.858 -0.622 1.00 0.00 C +HETATM 34 O3 UNL 1 5.294 -2.737 -1.291 1.00 0.00 O +HETATM 35 N3 UNL 1 5.473 -0.840 -0.004 1.00 0.00 N +HETATM 36 C30 UNL 1 4.889 0.286 0.567 1.00 0.00 C +HETATM 37 O4 UNL 1 5.543 1.264 0.926 1.00 0.00 O +HETATM 38 C31 UNL 1 6.929 -0.866 -0.111 1.00 0.00 C +HETATM 39 C32 UNL 1 7.415 -0.131 -1.358 1.00 0.00 C +HETATM 40 C33 UNL 1 8.921 -0.194 -1.616 1.00 0.00 C +HETATM 41 N4 UNL 1 9.827 0.634 -0.680 1.00 0.00 N1+ +HETATM 42 C34 UNL 1 10.221 -0.143 0.573 1.00 0.00 C +HETATM 43 C35 UNL 1 9.208 1.971 -0.279 1.00 0.00 C +HETATM 44 C36 UNL 1 11.129 0.935 -1.446 1.00 0.00 C +HETATM 45 H1 UNL 1 -7.464 -2.054 1.855 1.00 0.00 H +HETATM 46 H2 UNL 1 -7.442 -0.460 2.597 1.00 0.00 H +HETATM 47 H3 UNL 1 -7.924 -0.976 -0.392 1.00 0.00 H +HETATM 48 H4 UNL 1 -9.193 -0.828 0.824 1.00 0.00 H +HETATM 49 H5 UNL 1 -7.182 1.353 0.027 1.00 0.00 H +HETATM 50 H6 UNL 1 -8.340 1.512 1.377 1.00 0.00 H +HETATM 51 H7 UNL 1 -9.173 3.503 0.376 1.00 0.00 H +HETATM 52 H8 UNL 1 -9.771 3.509 -1.319 1.00 0.00 H +HETATM 53 H9 UNL 1 -8.017 3.309 -0.990 1.00 0.00 H +HETATM 54 H10 UNL 1 -10.822 0.218 -0.165 1.00 0.00 H +HETATM 55 H11 UNL 1 -11.327 1.831 -0.740 1.00 0.00 H +HETATM 56 H12 UNL 1 -10.723 1.635 0.942 1.00 0.00 H +HETATM 57 H13 UNL 1 -9.250 -0.053 -1.962 1.00 0.00 H +HETATM 58 H14 UNL 1 -7.984 1.187 -2.276 1.00 0.00 H +HETATM 59 H15 UNL 1 -9.708 1.533 -2.648 1.00 0.00 H +HETATM 60 H16 UNL 1 -3.409 2.139 2.548 1.00 0.00 H +HETATM 61 H17 UNL 1 -1.024 2.191 2.275 1.00 0.00 H +HETATM 62 H18 UNL 1 -1.385 -3.747 -1.026 1.00 0.00 H +HETATM 63 H19 UNL 1 -3.765 -3.732 -0.711 1.00 0.00 H +HETATM 64 H20 UNL 1 1.000 2.196 2.042 1.00 0.00 H +HETATM 65 H21 UNL 1 3.384 2.162 1.760 1.00 0.00 H +HETATM 66 H22 UNL 1 3.023 -3.707 -1.503 1.00 0.00 H +HETATM 67 H23 UNL 1 0.635 -3.739 -1.262 1.00 0.00 H +HETATM 68 H24 UNL 1 7.277 -1.905 -0.127 1.00 0.00 H +HETATM 69 H25 UNL 1 7.331 -0.402 0.791 1.00 0.00 H +HETATM 70 H26 UNL 1 6.925 -0.589 -2.228 1.00 0.00 H +HETATM 71 H27 UNL 1 7.062 0.906 -1.357 1.00 0.00 H +HETATM 72 H28 UNL 1 9.290 -1.226 -1.599 1.00 0.00 H +HETATM 73 H29 UNL 1 9.091 0.200 -2.626 1.00 0.00 H +HETATM 74 H30 UNL 1 10.655 -1.100 0.268 1.00 0.00 H +HETATM 75 H31 UNL 1 10.956 0.446 1.130 1.00 0.00 H +HETATM 76 H32 UNL 1 9.340 -0.302 1.193 1.00 0.00 H +HETATM 77 H33 UNL 1 8.351 1.784 0.371 1.00 0.00 H +HETATM 78 H34 UNL 1 9.960 2.551 0.266 1.00 0.00 H +HETATM 79 H35 UNL 1 8.908 2.498 -1.189 1.00 0.00 H +HETATM 80 H36 UNL 1 10.882 1.545 -2.320 1.00 0.00 H +HETATM 81 H37 UNL 1 11.806 1.481 -0.782 1.00 0.00 H +HETATM 82 H38 UNL 1 11.573 -0.017 -1.750 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 15 +CONECT 3 4 11 +CONECT 4 5 45 46 +CONECT 5 6 47 48 +CONECT 6 7 49 50 +CONECT 7 8 9 10 +CONECT 8 51 52 53 +CONECT 9 54 55 56 +CONECT 10 57 58 59 +CONECT 11 12 12 13 +CONECT 13 14 14 22 +CONECT 14 15 19 +CONECT 15 16 16 +CONECT 16 17 60 +CONECT 17 18 18 61 +CONECT 18 19 25 +CONECT 19 20 20 +CONECT 20 21 23 +CONECT 21 22 22 62 +CONECT 22 63 +CONECT 23 24 32 32 +CONECT 24 25 29 29 +CONECT 25 26 26 +CONECT 26 27 64 +CONECT 27 28 28 65 +CONECT 28 29 36 +CONECT 29 30 +CONECT 30 31 31 33 +CONECT 31 32 66 +CONECT 32 67 +CONECT 33 34 34 35 +CONECT 35 36 38 +CONECT 36 37 37 +CONECT 38 39 68 69 +CONECT 39 40 70 71 +CONECT 40 41 72 73 +CONECT 41 42 43 44 +CONECT 42 74 75 76 +CONECT 43 77 78 79 +CONECT 44 80 81 82 +END diff --git a/structures_3d/ACOXDNIKAQKCRB-UHFFFAOYSA-N.sdf b/structures_3d/ACOXDNIKAQKCRB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..11c3fbe59e6674c2a49bec664579452a38fba80a --- /dev/null +++ b/structures_3d/ACOXDNIKAQKCRB-UHFFFAOYSA-N.sdf @@ -0,0 +1,176 @@ + + RDKit 3D + + 82 88 0 0 0 0 0 0 0 0999 V2000 + -5.7028 1.2499 2.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1346 0.2513 1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8208 -0.8921 1.3359 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2410 -0.9967 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1838 -0.4974 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1532 1.0242 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2105 1.5760 -0.5695 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0279 3.0968 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6300 1.2910 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0205 1.0148 -1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2616 -1.8935 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9314 -2.7624 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7932 -1.8555 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0335 -0.7970 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6661 0.2532 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9252 1.3177 2.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5420 1.3316 1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8394 0.2947 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6093 -0.7850 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9703 -1.8540 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7982 -2.8943 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1801 -2.9002 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4543 -1.8492 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2261 -0.7754 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5859 0.2991 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4140 1.3405 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7983 1.3361 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4143 0.2772 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6534 -0.7776 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2846 -1.8321 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5387 -2.8810 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1542 -2.8844 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7575 -1.8579 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2939 -2.7366 -1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4732 -0.8399 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8894 0.2858 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5434 1.2635 0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9287 -0.8663 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4148 -0.1309 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9208 -0.1937 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8269 0.6345 -0.6797 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2208 -0.1434 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2082 1.9715 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1286 0.9348 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4643 -2.0535 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4424 -0.4598 2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9240 -0.9764 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1927 -0.8284 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1823 1.3533 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3403 1.5123 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1728 3.5025 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7711 3.5094 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0168 3.3092 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8215 0.2183 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3270 1.8311 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7232 1.6347 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2503 -0.0532 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9837 1.1866 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7084 1.5330 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4088 2.1390 2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0236 2.1908 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3846 -3.7468 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7645 -3.7320 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9996 2.1964 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3837 2.1625 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0229 -3.7069 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6353 -3.7391 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2767 -1.9053 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3306 -0.4022 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9253 -0.5893 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0617 0.9058 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2896 -1.2261 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0911 0.2000 -2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6551 -1.0996 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9558 0.4462 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3403 -0.3020 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3507 1.7840 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9599 2.5512 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9076 2.4977 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8824 1.5454 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8060 1.4808 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5733 -0.0173 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 7 10 1 0 + 3 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 20 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 30 33 1 0 + 33 34 2 0 + 33 35 1 0 + 35 36 1 0 + 36 37 2 0 + 35 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 41 43 1 0 + 41 44 1 0 + 15 2 1 0 + 25 18 1 0 + 36 28 1 0 + 22 13 1 0 + 32 23 2 0 + 19 14 1 0 + 29 24 2 0 + 4 45 1 0 + 4 46 1 0 + 5 47 1 0 + 5 48 1 0 + 6 49 1 0 + 6 50 1 0 + 8 51 1 0 + 8 52 1 0 + 8 53 1 0 + 9 54 1 0 + 9 55 1 0 + 9 56 1 0 + 10 57 1 0 + 10 58 1 0 + 10 59 1 0 + 16 60 1 0 + 17 61 1 0 + 21 62 1 0 + 22 63 1 0 + 26 64 1 0 + 27 65 1 0 + 31 66 1 0 + 32 67 1 0 + 38 68 1 0 + 38 69 1 0 + 39 70 1 0 + 39 71 1 0 + 40 72 1 0 + 40 73 1 0 + 42 74 1 0 + 42 75 1 0 + 42 76 1 0 + 43 77 1 0 + 43 78 1 0 + 43 79 1 0 + 44 80 1 0 + 44 81 1 0 + 44 82 1 0 +M CHG 2 7 1 41 1 +M END diff --git a/structures_3d/ACOXDNIKAQKCRB-UHFFFAOYSA-N.xyz b/structures_3d/ACOXDNIKAQKCRB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..91684275451d8de301c59ce6716c66fcf8b58db5 --- /dev/null +++ b/structures_3d/ACOXDNIKAQKCRB-UHFFFAOYSA-N.xyz @@ -0,0 +1,84 @@ +82 + +O -5.702784 1.249928 2.158338 +C -5.134558 0.251250 1.721743 +N -5.820785 -0.892106 1.335874 +C -7.241046 -0.996663 1.661960 +C -8.183832 -0.497380 0.557523 +C -8.153245 1.024227 0.413303 +N -9.210505 1.576012 -0.569539 +C -9.027922 3.096825 -0.630258 +C -10.629958 1.290972 -0.092006 +C -9.020524 1.014778 -1.972665 +C -5.261596 -1.893486 0.549860 +O -5.931443 -2.762373 -0.000538 +C -3.793174 -1.855450 0.358227 +C -3.033477 -0.797041 0.858916 +C -3.666059 0.253155 1.526096 +C -2.925226 1.317708 2.021429 +C -1.541951 1.331632 1.856312 +C -0.839418 0.294676 1.192532 +C -1.609251 -0.784992 0.681842 +C -0.970268 -1.854024 -0.002232 +C -1.798174 -2.894298 -0.492588 +C -3.180061 -2.900156 -0.319863 +C 0.454326 -1.849187 -0.167521 +C 1.226098 -0.775403 0.352973 +C 0.585880 0.299121 1.027555 +C 1.413962 1.340468 1.515345 +C 2.798257 1.336109 1.360600 +C 3.414270 0.277196 0.707579 +C 2.653352 -0.777645 0.199198 +C 3.284552 -1.832075 -0.464159 +C 2.538739 -2.881027 -0.984297 +C 1.154199 -2.884427 -0.835136 +C 4.757471 -1.857881 -0.622098 +O 5.293909 -2.736649 -1.291273 +N 5.473177 -0.839851 -0.003794 +C 4.889384 0.285811 0.567145 +O 5.543441 1.263545 0.925578 +C 6.928719 -0.866343 -0.111152 +C 7.414788 -0.130898 -1.357594 +C 8.920821 -0.193733 -1.615560 +N 9.826944 0.634483 -0.679670 +C 10.220824 -0.143414 0.573195 +C 9.208184 1.971495 -0.278942 +C 11.128580 0.934811 -1.445867 +H -7.464315 -2.053502 1.854787 +H -7.442355 -0.459844 2.596904 +H -7.923995 -0.976383 -0.392017 +H -9.192671 -0.828375 0.823885 +H -7.182301 1.353252 0.026708 +H -8.340255 1.512313 1.377253 +H -9.172802 3.502524 0.375641 +H -9.771131 3.509385 -1.319285 +H -8.016760 3.309170 -0.990398 +H -10.821500 0.218268 -0.164632 +H -11.327026 1.831081 -0.740002 +H -10.723165 1.634747 0.941936 +H -9.250272 -0.053198 -1.961905 +H -7.983681 1.186599 -2.276379 +H -9.708373 1.532970 -2.648231 +H -3.408801 2.138989 2.547987 +H -1.023591 2.190801 2.275260 +H -1.384633 -3.746763 -1.026043 +H -3.764547 -3.731988 -0.710855 +H 0.999618 2.196411 2.041892 +H 3.383705 2.162498 1.760345 +H 3.022944 -3.706947 -1.503403 +H 0.635315 -3.739123 -1.262136 +H 7.276696 -1.905349 -0.127100 +H 7.330555 -0.402224 0.791384 +H 6.925259 -0.589300 -2.227803 +H 7.061664 0.905847 -1.357265 +H 9.289599 -1.226055 -1.599428 +H 9.091068 0.199999 -2.625720 +H 10.655104 -1.099575 0.267598 +H 10.955837 0.446185 1.130023 +H 9.340256 -0.301994 1.193450 +H 8.350669 1.784000 0.370933 +H 9.959891 2.551159 0.265691 +H 8.907627 2.497738 -1.189173 +H 10.882440 1.545403 -2.319730 +H 11.805986 1.480849 -0.782452 +H 11.573324 -0.017270 -1.750132 diff --git a/structures_3d/ACSIXWWBWUQEHA-UHFFFAOYSA-J.pdb b/structures_3d/ACSIXWWBWUQEHA-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f5b021648a5fa08cd55d55e38a9c1b08793cea56 --- /dev/null +++ b/structures_3d/ACSIXWWBWUQEHA-UHFFFAOYSA-J.pdb @@ -0,0 +1,16 @@ +HETATM 1 CL1 UNL 1 0.054 -1.710 -1.368 1.00 0.00 CL +HETATM 2 C1 UNL 1 0.014 -0.451 0.035 1.00 0.00 C +HETATM 3 P1 UNL 1 1.916 0.410 -0.024 1.00 0.00 P +HETATM 4 O1 UNL 1 2.894 -0.790 0.074 1.00 0.00 O +HETATM 5 O2 UNL 1 2.086 1.135 -1.370 1.00 0.00 O1- +HETATM 6 O3 UNL 1 2.075 1.336 1.194 1.00 0.00 O1- +HETATM 7 P2 UNL 1 -1.937 0.294 -0.031 1.00 0.00 P +HETATM 8 O4 UNL 1 -2.146 1.006 -1.378 1.00 0.00 O +HETATM 9 O5 UNL 1 -2.841 -0.963 0.065 1.00 0.00 O1- +HETATM 10 O6 UNL 1 -2.156 1.209 1.186 1.00 0.00 O1- +HETATM 11 CL2 UNL 1 0.042 -1.476 1.618 1.00 0.00 CL +CONECT 1 2 +CONECT 2 3 7 11 +CONECT 3 4 4 5 6 +CONECT 7 8 8 9 10 +END diff --git a/structures_3d/ACSIXWWBWUQEHA-UHFFFAOYSA-J.sdf b/structures_3d/ACSIXWWBWUQEHA-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c72eb78c9684e0dfe0f9ab6f63c2e1efa809541a --- /dev/null +++ b/structures_3d/ACSIXWWBWUQEHA-UHFFFAOYSA-J.sdf @@ -0,0 +1,27 @@ + + RDKit 3D + + 11 10 0 0 0 0 0 0 0 0999 V2000 + 0.0539 -1.7099 -1.3678 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0136 -0.4510 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9159 0.4103 -0.0244 P 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8942 -0.7896 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0858 1.1347 -1.3705 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0752 1.3359 1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9371 0.2938 -0.0308 P 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1461 1.0063 -1.3778 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8415 -0.9629 0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1559 1.2086 1.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0419 -1.4761 1.6176 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 3 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 1 0 + 7 10 1 0 + 2 11 1 0 +M CHG 4 5 -1 6 -1 9 -1 10 -1 +M END diff --git a/structures_3d/ACSIXWWBWUQEHA-UHFFFAOYSA-J.xyz b/structures_3d/ACSIXWWBWUQEHA-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..01493408f07f0dee750cdef200b54f04094f45d2 --- /dev/null +++ b/structures_3d/ACSIXWWBWUQEHA-UHFFFAOYSA-J.xyz @@ -0,0 +1,13 @@ +11 + +Cl 0.053936 -1.709903 -1.367791 +C 0.013567 -0.451049 0.035358 +P 1.915946 0.410261 -0.024370 +O 2.894217 -0.789585 0.073805 +O 2.085806 1.134684 -1.370491 +O 2.075225 1.335924 1.193619 +P -1.937133 0.293813 -0.030840 +O -2.146113 1.006293 -1.377811 +O -2.841469 -0.962883 0.064790 +O -2.155908 1.208559 1.186130 +Cl 0.041926 -1.476113 1.617599 diff --git a/structures_3d/ADCUEPOHPCPMCE-UHFFFAOYSA-N.pdb b/structures_3d/ADCUEPOHPCPMCE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a6592d4996929833a1df4bdad97473162f046334 --- /dev/null +++ b/structures_3d/ADCUEPOHPCPMCE-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 0.998 -1.208 0.464 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.388 -1.035 0.379 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.919 0.177 -0.080 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.054 1.214 -0.452 1.00 0.00 C +HETATM 5 C5 UNL 1 1.332 1.041 -0.367 1.00 0.00 C +HETATM 6 C6 UNL 1 1.861 -0.170 0.091 1.00 0.00 C +HETATM 7 C7 UNL 1 3.281 -0.349 0.179 1.00 0.00 C +HETATM 8 N1 UNL 1 4.430 -0.494 0.251 1.00 0.00 N +HETATM 9 C8 UNL 1 -2.380 0.407 -0.187 1.00 0.00 C +HETATM 10 O1 UNL 1 -2.912 1.431 -0.576 1.00 0.00 O +HETATM 11 O2 UNL 1 -3.105 -0.657 0.197 1.00 0.00 O +HETATM 12 H1 UNL 1 1.397 -2.156 0.822 1.00 0.00 H +HETATM 13 H2 UNL 1 -1.044 -1.852 0.673 1.00 0.00 H +HETATM 14 H3 UNL 1 -0.456 2.161 -0.810 1.00 0.00 H +HETATM 15 H4 UNL 1 1.990 1.857 -0.660 1.00 0.00 H +HETATM 16 H5 UNL 1 -4.034 -0.367 0.076 1.00 0.00 H +CONECT 1 2 2 6 12 +CONECT 2 3 13 +CONECT 3 4 4 9 +CONECT 4 5 14 +CONECT 5 6 6 15 +CONECT 6 7 +CONECT 7 8 8 8 +CONECT 9 10 10 11 +CONECT 11 16 +END diff --git a/structures_3d/ADCUEPOHPCPMCE-UHFFFAOYSA-N.sdf b/structures_3d/ADCUEPOHPCPMCE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..322d0d4411f8e9a18e12eb2b0bbd512c35a91a1d --- /dev/null +++ b/structures_3d/ADCUEPOHPCPMCE-UHFFFAOYSA-N.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.9981 -1.2077 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3878 -1.0355 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9186 0.1770 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0535 1.2144 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3317 1.0413 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8608 -0.1703 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2810 -0.3487 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4301 -0.4941 0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3799 0.4074 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9117 1.4306 -0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1047 -0.6572 0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3967 -2.1556 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0435 -1.8525 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4556 2.1612 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9905 1.8572 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0336 -0.3675 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 3 0 + 3 9 1 0 + 9 10 2 0 + 9 11 1 0 + 6 1 1 0 + 1 12 1 0 + 2 13 1 0 + 4 14 1 0 + 5 15 1 0 + 11 16 1 0 +M END diff --git a/structures_3d/ADCUEPOHPCPMCE-UHFFFAOYSA-N.xyz b/structures_3d/ADCUEPOHPCPMCE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..515ba1b2a12ce31aca9cc57ccc2c541b7bb1746f --- /dev/null +++ b/structures_3d/ADCUEPOHPCPMCE-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C 0.998148 -1.207668 0.463890 +C -0.387765 -1.035491 0.378960 +C -0.918552 0.177039 -0.079674 +C -0.053527 1.214358 -0.452102 +C 1.331663 1.041267 -0.366844 +C 1.860752 -0.170306 0.091410 +C 3.280973 -0.348687 0.179165 +N 4.430072 -0.494069 0.250559 +C -2.379941 0.407423 -0.187376 +O -2.911679 1.430583 -0.575649 +O -3.104678 -0.657241 0.197335 +H 1.396712 -2.155634 0.822207 +H -1.043503 -1.852489 0.672671 +H -0.455564 2.161167 -0.810040 +H 1.990452 1.857201 -0.660116 +H -4.033563 -0.367455 0.075605 diff --git a/structures_3d/ADQBTNIMGRINEQ-UHFFFAOYSA-N.pdb b/structures_3d/ADQBTNIMGRINEQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b8f2fd39366748fa695e960b7a058e04dfda8bb --- /dev/null +++ b/structures_3d/ADQBTNIMGRINEQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,99 @@ +HETATM 1 C1 UNL 1 -3.528 -1.261 0.863 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.149 -1.913 2.214 1.00 0.00 C +HETATM 3 O1 UNL 1 -2.405 -3.127 2.092 1.00 0.00 O +HETATM 4 C3 UNL 1 -1.111 -3.004 1.505 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.129 -2.156 2.313 1.00 0.00 C +HETATM 6 O2 UNL 1 1.181 -2.349 1.782 1.00 0.00 O +HETATM 7 C5 UNL 1 2.113 -1.370 2.231 1.00 0.00 C +HETATM 8 C6 UNL 1 3.393 -1.413 1.365 1.00 0.00 C +HETATM 9 N1 UNL 1 3.284 -1.112 -0.090 1.00 0.00 N +HETATM 10 C7 UNL 1 2.721 -2.279 -0.812 1.00 0.00 C +HETATM 11 C8 UNL 1 2.779 -2.194 -2.355 1.00 0.00 C +HETATM 12 O3 UNL 1 1.562 -1.688 -2.917 1.00 0.00 O +HETATM 13 C9 UNL 1 0.542 -2.692 -3.000 1.00 0.00 C +HETATM 14 C10 UNL 1 -0.821 -2.042 -3.228 1.00 0.00 C +HETATM 15 O4 UNL 1 -1.217 -1.340 -2.046 1.00 0.00 O +HETATM 16 C11 UNL 1 -2.589 -0.947 -2.089 1.00 0.00 C +HETATM 17 C12 UNL 1 -2.870 0.142 -1.033 1.00 0.00 C +HETATM 18 N2 UNL 1 -2.598 -0.207 0.384 1.00 0.00 N +HETATM 19 C13 UNL 1 -2.697 0.996 1.250 1.00 0.00 C +HETATM 20 C14 UNL 1 -1.813 2.197 0.863 1.00 0.00 C +HETATM 21 O5 UNL 1 -1.803 3.125 1.955 1.00 0.00 O +HETATM 22 C15 UNL 1 -1.391 4.446 1.580 1.00 0.00 C +HETATM 23 C16 UNL 1 0.011 4.517 0.967 1.00 0.00 C +HETATM 24 O6 UNL 1 -0.078 4.278 -0.444 1.00 0.00 O +HETATM 25 C17 UNL 1 1.197 4.296 -1.096 1.00 0.00 C +HETATM 26 C18 UNL 1 1.831 2.904 -1.152 1.00 0.00 C +HETATM 27 O7 UNL 1 2.323 2.547 0.140 1.00 0.00 O +HETATM 28 C19 UNL 1 3.183 1.404 0.139 1.00 0.00 C +HETATM 29 C20 UNL 1 2.505 0.113 -0.366 1.00 0.00 C +HETATM 30 H1 UNL 1 -3.595 -2.071 0.131 1.00 0.00 H +HETATM 31 H2 UNL 1 -4.533 -0.830 0.951 1.00 0.00 H +HETATM 32 H3 UNL 1 -4.083 -2.199 2.710 1.00 0.00 H +HETATM 33 H4 UNL 1 -2.645 -1.239 2.910 1.00 0.00 H +HETATM 34 H5 UNL 1 -1.185 -2.643 0.474 1.00 0.00 H +HETATM 35 H6 UNL 1 -0.709 -4.021 1.422 1.00 0.00 H +HETATM 36 H7 UNL 1 -0.414 -1.100 2.251 1.00 0.00 H +HETATM 37 H8 UNL 1 -0.141 -2.450 3.368 1.00 0.00 H +HETATM 38 H9 UNL 1 2.375 -1.597 3.271 1.00 0.00 H +HETATM 39 H10 UNL 1 1.672 -0.367 2.211 1.00 0.00 H +HETATM 40 H11 UNL 1 4.119 -0.716 1.801 1.00 0.00 H +HETATM 41 H12 UNL 1 3.857 -2.402 1.480 1.00 0.00 H +HETATM 42 H13 UNL 1 3.319 -3.157 -0.536 1.00 0.00 H +HETATM 43 H14 UNL 1 1.693 -2.463 -0.495 1.00 0.00 H +HETATM 44 H15 UNL 1 2.991 -3.182 -2.782 1.00 0.00 H +HETATM 45 H16 UNL 1 3.595 -1.535 -2.672 1.00 0.00 H +HETATM 46 H17 UNL 1 0.782 -3.350 -3.842 1.00 0.00 H +HETATM 47 H18 UNL 1 0.507 -3.289 -2.083 1.00 0.00 H +HETATM 48 H19 UNL 1 -1.558 -2.819 -3.456 1.00 0.00 H +HETATM 49 H20 UNL 1 -0.771 -1.327 -4.056 1.00 0.00 H +HETATM 50 H21 UNL 1 -2.816 -0.526 -3.077 1.00 0.00 H +HETATM 51 H22 UNL 1 -3.223 -1.828 -1.949 1.00 0.00 H +HETATM 52 H23 UNL 1 -2.215 0.972 -1.321 1.00 0.00 H +HETATM 53 H24 UNL 1 -3.905 0.489 -1.144 1.00 0.00 H +HETATM 54 H25 UNL 1 -3.737 1.346 1.304 1.00 0.00 H +HETATM 55 H26 UNL 1 -2.423 0.730 2.277 1.00 0.00 H +HETATM 56 H27 UNL 1 -2.216 2.688 -0.029 1.00 0.00 H +HETATM 57 H28 UNL 1 -0.787 1.862 0.676 1.00 0.00 H +HETATM 58 H29 UNL 1 -2.144 4.870 0.906 1.00 0.00 H +HETATM 59 H30 UNL 1 -1.401 5.030 2.506 1.00 0.00 H +HETATM 60 H31 UNL 1 0.669 3.786 1.445 1.00 0.00 H +HETATM 61 H32 UNL 1 0.414 5.525 1.113 1.00 0.00 H +HETATM 62 H33 UNL 1 1.863 5.023 -0.618 1.00 0.00 H +HETATM 63 H34 UNL 1 1.010 4.633 -2.121 1.00 0.00 H +HETATM 64 H35 UNL 1 2.661 2.916 -1.867 1.00 0.00 H +HETATM 65 H36 UNL 1 1.081 2.171 -1.466 1.00 0.00 H +HETATM 66 H37 UNL 1 4.081 1.626 -0.450 1.00 0.00 H +HETATM 67 H38 UNL 1 3.504 1.292 1.178 1.00 0.00 H +HETATM 68 H39 UNL 1 1.480 0.043 0.015 1.00 0.00 H +HETATM 69 H40 UNL 1 2.400 0.238 -1.449 1.00 0.00 H +CONECT 1 2 18 30 31 +CONECT 2 3 32 33 +CONECT 3 4 +CONECT 4 5 34 35 +CONECT 5 6 36 37 +CONECT 6 7 +CONECT 7 8 38 39 +CONECT 8 9 40 41 +CONECT 9 10 29 +CONECT 10 11 42 43 +CONECT 11 12 44 45 +CONECT 12 13 +CONECT 13 14 46 47 +CONECT 14 15 48 49 +CONECT 15 16 +CONECT 16 17 50 51 +CONECT 17 18 52 53 +CONECT 18 19 +CONECT 19 20 54 55 +CONECT 20 21 56 57 +CONECT 21 22 +CONECT 22 23 58 59 +CONECT 23 24 60 61 +CONECT 24 25 +CONECT 25 26 62 63 +CONECT 26 27 64 65 +CONECT 27 28 +CONECT 28 29 66 67 +CONECT 29 68 69 +END diff --git a/structures_3d/ADQBTNIMGRINEQ-UHFFFAOYSA-N.sdf b/structures_3d/ADQBTNIMGRINEQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..66e7390a1eb952199109b1ead49c5a5b620e166b --- /dev/null +++ b/structures_3d/ADQBTNIMGRINEQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,144 @@ + + RDKit 3D + + 69 70 0 0 0 0 0 0 0 0999 V2000 + -3.5276 -1.2612 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1487 -1.9134 2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4050 -3.1273 2.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1105 -3.0041 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1289 -2.1556 2.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1811 -2.3494 1.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1129 -1.3700 2.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3933 -1.4130 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2842 -1.1115 -0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7212 -2.2794 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7795 -2.1937 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5624 -1.6883 -2.9174 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5419 -2.6917 -3.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8209 -2.0416 -3.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2175 -1.3404 -2.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5894 -0.9475 -2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8696 0.1424 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5984 -0.2066 0.3838 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6969 0.9962 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8128 2.1975 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8026 3.1246 1.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3911 4.4457 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0112 4.5168 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0782 4.2776 -0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1966 4.2961 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8308 2.9042 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3233 2.5474 0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1831 1.4039 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5054 0.1134 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5953 -2.0710 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5333 -0.8300 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0834 -2.1991 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6447 -1.2395 2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1846 -2.6427 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 -4.0212 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4135 -1.0997 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1409 -2.4495 3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3748 -1.5967 3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6720 -0.3674 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1189 -0.7162 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8567 -2.4018 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3194 -3.1565 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6931 -2.4633 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9909 -3.1820 -2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5955 -1.5353 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7820 -3.3497 -3.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5073 -3.2886 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5583 -2.8195 -3.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7709 -1.3267 -4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8164 -0.5264 -3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2232 -1.8282 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2148 0.9721 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9050 0.4891 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7373 1.3457 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4229 0.7301 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2162 2.6879 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7872 1.8620 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1440 4.8704 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4007 5.0302 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6686 3.7859 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4137 5.5249 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8632 5.0230 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0095 4.6327 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6612 2.9163 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0807 2.1708 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0811 1.6255 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5043 1.2919 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4796 0.0428 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4004 0.2382 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 18 1 1 0 + 29 9 1 0 + 1 30 1 0 + 1 31 1 0 + 2 32 1 0 + 2 33 1 0 + 4 34 1 0 + 4 35 1 0 + 5 36 1 0 + 5 37 1 0 + 7 38 1 0 + 7 39 1 0 + 8 40 1 0 + 8 41 1 0 + 10 42 1 0 + 10 43 1 0 + 11 44 1 0 + 11 45 1 0 + 13 46 1 0 + 13 47 1 0 + 14 48 1 0 + 14 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 17 53 1 0 + 19 54 1 0 + 19 55 1 0 + 20 56 1 0 + 20 57 1 0 + 22 58 1 0 + 22 59 1 0 + 23 60 1 0 + 23 61 1 0 + 25 62 1 0 + 25 63 1 0 + 26 64 1 0 + 26 65 1 0 + 28 66 1 0 + 28 67 1 0 + 29 68 1 0 + 29 69 1 0 +M END diff --git a/structures_3d/ADQBTNIMGRINEQ-UHFFFAOYSA-N.xyz b/structures_3d/ADQBTNIMGRINEQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a7c7e745fad1328b23cdf0105218dbfd40d02ccd --- /dev/null +++ b/structures_3d/ADQBTNIMGRINEQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,71 @@ +69 + +C -3.527566 -1.261160 0.863320 +C -3.148655 -1.913354 2.213685 +O -2.404981 -3.127333 2.091640 +C -1.110529 -3.004111 1.504714 +C -0.128862 -2.155550 2.313115 +O 1.181123 -2.349382 1.781589 +C 2.112920 -1.369962 2.231055 +C 3.393250 -1.412990 1.364736 +N 3.284183 -1.111514 -0.089799 +C 2.721203 -2.279382 -0.811873 +C 2.779455 -2.193713 -2.354564 +O 1.562373 -1.688313 -2.917388 +C 0.541853 -2.691700 -3.000159 +C -0.820948 -2.041556 -3.227546 +O -1.217454 -1.340381 -2.045520 +C -2.589376 -0.947472 -2.089089 +C -2.869553 0.142437 -1.033441 +N -2.598431 -0.206637 0.383752 +C -2.696888 0.996245 1.250186 +C -1.812820 2.197475 0.862914 +O -1.802568 3.124569 1.954831 +C -1.391057 4.445675 1.580124 +C 0.011239 4.516760 0.967061 +O -0.078225 4.277597 -0.443810 +C 1.196640 4.296097 -1.095731 +C 1.830759 2.904206 -1.152174 +O 2.323283 2.547427 0.140141 +C 3.183064 1.403853 0.138935 +C 2.505396 0.113403 -0.366454 +H -3.595313 -2.070972 0.130530 +H -4.533328 -0.829961 0.951430 +H -4.083384 -2.199066 2.710357 +H -2.644680 -1.239467 2.910376 +H -1.184617 -2.642652 0.473916 +H -0.708956 -4.021165 1.421650 +H -0.413549 -1.099733 2.251326 +H -0.140863 -2.449513 3.368402 +H 2.374762 -1.596673 3.270849 +H 1.671957 -0.367385 2.210592 +H 4.118919 -0.716196 1.800565 +H 3.856670 -2.401820 1.480066 +H 3.319411 -3.156503 -0.536134 +H 1.693122 -2.463328 -0.495277 +H 2.990941 -3.181967 -2.781740 +H 3.595476 -1.535307 -2.672442 +H 0.782021 -3.349735 -3.842110 +H 0.507297 -3.288649 -2.083168 +H -1.558297 -2.819461 -3.455951 +H -0.770876 -1.326704 -4.055970 +H -2.816369 -0.526412 -3.076831 +H -3.223230 -1.828215 -1.949202 +H -2.214783 0.972076 -1.320708 +H -3.904965 0.489130 -1.143586 +H -3.737341 1.345675 1.303664 +H -2.422931 0.730119 2.276648 +H -2.216221 2.687871 -0.029409 +H -0.787194 1.862041 0.675851 +H -2.143983 4.870370 0.906443 +H -1.400658 5.030180 2.505694 +H 0.668568 3.785946 1.444672 +H 0.413710 5.524936 1.113246 +H 1.863159 5.023010 -0.617986 +H 1.009503 4.632670 -2.120542 +H 2.661167 2.916342 -1.866734 +H 1.080656 2.170843 -1.466108 +H 4.081107 1.625548 -0.450181 +H 3.504339 1.291903 1.177843 +H 1.479551 0.042786 0.015145 +H 2.400372 0.238201 -1.449437 diff --git a/structures_3d/AEJRVTSEJAYBNR-NXEZZACHSA-N.pdb b/structures_3d/AEJRVTSEJAYBNR-NXEZZACHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3f876a1dab4fdd948be1235a05da5eb86a3ff4a7 --- /dev/null +++ b/structures_3d/AEJRVTSEJAYBNR-NXEZZACHSA-N.pdb @@ -0,0 +1,44 @@ +HETATM 1 C1 UNL 1 4.255 -0.114 -0.442 1.00 0.00 C +HETATM 2 C2 UNL 1 3.612 -1.178 0.184 1.00 0.00 C +HETATM 3 C3 UNL 1 2.312 -1.021 0.672 1.00 0.00 C +HETATM 4 C4 UNL 1 1.631 0.199 0.530 1.00 0.00 C +HETATM 5 C5 UNL 1 2.303 1.266 -0.090 1.00 0.00 C +HETATM 6 C6 UNL 1 3.603 1.109 -0.577 1.00 0.00 C +HETATM 7 C7 UNL 1 0.233 0.387 1.089 1.00 0.00 C +HETATM 8 O1 UNL 1 -0.520 1.316 0.289 1.00 0.00 O +HETATM 9 C8 UNL 1 -1.414 0.485 -0.472 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.730 -0.620 0.516 1.00 0.00 C +HETATM 11 O2 UNL 1 -0.470 -0.865 1.153 1.00 0.00 O +HETATM 12 C10 UNL 1 -2.262 -1.898 -0.119 1.00 0.00 C +HETATM 13 O3 UNL 1 -3.522 -1.701 -0.744 1.00 0.00 O +HETATM 14 C11 UNL 1 -2.606 1.317 -0.932 1.00 0.00 C +HETATM 15 O4 UNL 1 -3.296 1.870 0.189 1.00 0.00 O +HETATM 16 H1 UNL 1 5.267 -0.236 -0.821 1.00 0.00 H +HETATM 17 H2 UNL 1 4.121 -2.131 0.297 1.00 0.00 H +HETATM 18 H3 UNL 1 1.830 -1.863 1.165 1.00 0.00 H +HETATM 19 H4 UNL 1 1.812 2.232 -0.199 1.00 0.00 H +HETATM 20 H5 UNL 1 4.105 1.943 -1.060 1.00 0.00 H +HETATM 21 H6 UNL 1 0.310 0.794 2.103 1.00 0.00 H +HETATM 22 H7 UNL 1 -0.860 0.107 -1.340 1.00 0.00 H +HETATM 23 H8 UNL 1 -2.422 -0.270 1.292 1.00 0.00 H +HETATM 24 H9 UNL 1 -2.363 -2.687 0.634 1.00 0.00 H +HETATM 25 H10 UNL 1 -1.560 -2.277 -0.870 1.00 0.00 H +HETATM 26 H11 UNL 1 -4.159 -1.442 -0.054 1.00 0.00 H +HETATM 27 H12 UNL 1 -2.268 2.156 -1.548 1.00 0.00 H +HETATM 28 H13 UNL 1 -3.315 0.727 -1.518 1.00 0.00 H +HETATM 29 H14 UNL 1 -2.630 2.395 0.672 1.00 0.00 H +CONECT 1 2 2 6 16 +CONECT 2 3 17 +CONECT 3 4 4 18 +CONECT 4 5 7 +CONECT 5 6 6 19 +CONECT 6 20 +CONECT 7 8 11 21 +CONECT 8 9 +CONECT 9 10 14 22 +CONECT 10 11 12 23 +CONECT 12 13 24 25 +CONECT 13 26 +CONECT 14 15 27 28 +CONECT 15 29 +END diff --git a/structures_3d/AEJRVTSEJAYBNR-NXEZZACHSA-N.sdf b/structures_3d/AEJRVTSEJAYBNR-NXEZZACHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..08d4210e1067b868e2f091ea9f1ae65d196929d0 --- /dev/null +++ b/structures_3d/AEJRVTSEJAYBNR-NXEZZACHSA-N.sdf @@ -0,0 +1,64 @@ + + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 4.2553 -0.1136 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6116 -1.1780 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3120 -1.0212 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6313 0.1993 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3033 1.2662 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6028 1.1092 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2333 0.3865 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5195 1.3159 0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4144 0.4847 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7296 -0.6196 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4699 -0.8648 1.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2622 -1.8978 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5221 -1.7008 -0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6056 1.3167 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2963 1.8698 0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2665 -0.2360 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1212 -2.1315 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8300 -1.8633 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8125 2.2316 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1054 1.9431 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3103 0.7937 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8596 0.1069 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4222 -0.2702 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3627 -2.6869 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5600 -2.2767 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1593 -1.4417 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2677 2.1565 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3147 0.7271 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6297 2.3950 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 1 0 + 9 14 1 0 + 14 15 1 0 + 6 1 1 0 + 11 7 1 0 + 1 16 1 0 + 2 17 1 0 + 3 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 9 22 1 0 + 10 23 1 0 + 12 24 1 0 + 12 25 1 0 + 13 26 1 0 + 14 27 1 0 + 14 28 1 0 + 15 29 1 0 +M END diff --git a/structures_3d/AEJRVTSEJAYBNR-NXEZZACHSA-N.xyz b/structures_3d/AEJRVTSEJAYBNR-NXEZZACHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..26beaa03e155908c8d0eefba037930a0cb59b0b9 --- /dev/null +++ b/structures_3d/AEJRVTSEJAYBNR-NXEZZACHSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C 4.255254 -0.113624 -0.441885 +C 3.611570 -1.178014 0.184488 +C 2.312018 -1.021218 0.671887 +C 1.631313 0.199251 0.529977 +C 2.303335 1.266231 -0.090107 +C 3.602755 1.109184 -0.577368 +C 0.233257 0.386537 1.089100 +O -0.519522 1.315886 0.289347 +C -1.414360 0.484726 -0.472229 +C -1.729648 -0.619631 0.516273 +O -0.469873 -0.864805 1.152638 +C -2.262162 -1.897805 -0.119159 +O -3.522078 -1.700818 -0.744145 +C -2.605571 1.316654 -0.931989 +O -3.296349 1.869844 0.189188 +H 5.266519 -0.235965 -0.820561 +H 4.121172 -2.131496 0.296948 +H 1.829973 -1.863337 1.165191 +H 1.812475 2.231632 -0.199484 +H 4.105363 1.943075 -1.060494 +H 0.310288 0.793675 2.103453 +H -0.859581 0.106879 -1.340131 +H -2.422194 -0.270168 1.291784 +H -2.362705 -2.686862 0.634318 +H -1.560001 -2.276716 -0.869965 +H -4.159253 -1.441696 -0.053650 +H -2.267688 2.156471 -1.548232 +H -3.314652 0.727077 -1.517634 +H -2.629656 2.395033 0.672440 diff --git a/structures_3d/AEJRVTSEJAYBNR-UWVGGRQHSA-N.pdb b/structures_3d/AEJRVTSEJAYBNR-UWVGGRQHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3f876a1dab4fdd948be1235a05da5eb86a3ff4a7 --- /dev/null +++ b/structures_3d/AEJRVTSEJAYBNR-UWVGGRQHSA-N.pdb @@ -0,0 +1,44 @@ +HETATM 1 C1 UNL 1 4.255 -0.114 -0.442 1.00 0.00 C +HETATM 2 C2 UNL 1 3.612 -1.178 0.184 1.00 0.00 C +HETATM 3 C3 UNL 1 2.312 -1.021 0.672 1.00 0.00 C +HETATM 4 C4 UNL 1 1.631 0.199 0.530 1.00 0.00 C +HETATM 5 C5 UNL 1 2.303 1.266 -0.090 1.00 0.00 C +HETATM 6 C6 UNL 1 3.603 1.109 -0.577 1.00 0.00 C +HETATM 7 C7 UNL 1 0.233 0.387 1.089 1.00 0.00 C +HETATM 8 O1 UNL 1 -0.520 1.316 0.289 1.00 0.00 O +HETATM 9 C8 UNL 1 -1.414 0.485 -0.472 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.730 -0.620 0.516 1.00 0.00 C +HETATM 11 O2 UNL 1 -0.470 -0.865 1.153 1.00 0.00 O +HETATM 12 C10 UNL 1 -2.262 -1.898 -0.119 1.00 0.00 C +HETATM 13 O3 UNL 1 -3.522 -1.701 -0.744 1.00 0.00 O +HETATM 14 C11 UNL 1 -2.606 1.317 -0.932 1.00 0.00 C +HETATM 15 O4 UNL 1 -3.296 1.870 0.189 1.00 0.00 O +HETATM 16 H1 UNL 1 5.267 -0.236 -0.821 1.00 0.00 H +HETATM 17 H2 UNL 1 4.121 -2.131 0.297 1.00 0.00 H +HETATM 18 H3 UNL 1 1.830 -1.863 1.165 1.00 0.00 H +HETATM 19 H4 UNL 1 1.812 2.232 -0.199 1.00 0.00 H +HETATM 20 H5 UNL 1 4.105 1.943 -1.060 1.00 0.00 H +HETATM 21 H6 UNL 1 0.310 0.794 2.103 1.00 0.00 H +HETATM 22 H7 UNL 1 -0.860 0.107 -1.340 1.00 0.00 H +HETATM 23 H8 UNL 1 -2.422 -0.270 1.292 1.00 0.00 H +HETATM 24 H9 UNL 1 -2.363 -2.687 0.634 1.00 0.00 H +HETATM 25 H10 UNL 1 -1.560 -2.277 -0.870 1.00 0.00 H +HETATM 26 H11 UNL 1 -4.159 -1.442 -0.054 1.00 0.00 H +HETATM 27 H12 UNL 1 -2.268 2.156 -1.548 1.00 0.00 H +HETATM 28 H13 UNL 1 -3.315 0.727 -1.518 1.00 0.00 H +HETATM 29 H14 UNL 1 -2.630 2.395 0.672 1.00 0.00 H +CONECT 1 2 2 6 16 +CONECT 2 3 17 +CONECT 3 4 4 18 +CONECT 4 5 7 +CONECT 5 6 6 19 +CONECT 6 20 +CONECT 7 8 11 21 +CONECT 8 9 +CONECT 9 10 14 22 +CONECT 10 11 12 23 +CONECT 12 13 24 25 +CONECT 13 26 +CONECT 14 15 27 28 +CONECT 15 29 +END diff --git a/structures_3d/AEJRVTSEJAYBNR-UWVGGRQHSA-N.sdf b/structures_3d/AEJRVTSEJAYBNR-UWVGGRQHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..08d4210e1067b868e2f091ea9f1ae65d196929d0 --- /dev/null +++ b/structures_3d/AEJRVTSEJAYBNR-UWVGGRQHSA-N.sdf @@ -0,0 +1,64 @@ + + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 4.2553 -0.1136 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6116 -1.1780 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3120 -1.0212 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6313 0.1993 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3033 1.2662 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6028 1.1092 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2333 0.3865 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5195 1.3159 0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4144 0.4847 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7296 -0.6196 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4699 -0.8648 1.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2622 -1.8978 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5221 -1.7008 -0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6056 1.3167 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2963 1.8698 0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2665 -0.2360 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1212 -2.1315 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8300 -1.8633 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8125 2.2316 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1054 1.9431 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3103 0.7937 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8596 0.1069 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4222 -0.2702 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3627 -2.6869 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5600 -2.2767 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1593 -1.4417 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2677 2.1565 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3147 0.7271 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6297 2.3950 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 1 0 + 9 14 1 0 + 14 15 1 0 + 6 1 1 0 + 11 7 1 0 + 1 16 1 0 + 2 17 1 0 + 3 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 9 22 1 0 + 10 23 1 0 + 12 24 1 0 + 12 25 1 0 + 13 26 1 0 + 14 27 1 0 + 14 28 1 0 + 15 29 1 0 +M END diff --git a/structures_3d/AEJRVTSEJAYBNR-UWVGGRQHSA-N.xyz b/structures_3d/AEJRVTSEJAYBNR-UWVGGRQHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..26beaa03e155908c8d0eefba037930a0cb59b0b9 --- /dev/null +++ b/structures_3d/AEJRVTSEJAYBNR-UWVGGRQHSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C 4.255254 -0.113624 -0.441885 +C 3.611570 -1.178014 0.184488 +C 2.312018 -1.021218 0.671887 +C 1.631313 0.199251 0.529977 +C 2.303335 1.266231 -0.090107 +C 3.602755 1.109184 -0.577368 +C 0.233257 0.386537 1.089100 +O -0.519522 1.315886 0.289347 +C -1.414360 0.484726 -0.472229 +C -1.729648 -0.619631 0.516273 +O -0.469873 -0.864805 1.152638 +C -2.262162 -1.897805 -0.119159 +O -3.522078 -1.700818 -0.744145 +C -2.605571 1.316654 -0.931989 +O -3.296349 1.869844 0.189188 +H 5.266519 -0.235965 -0.820561 +H 4.121172 -2.131496 0.296948 +H 1.829973 -1.863337 1.165191 +H 1.812475 2.231632 -0.199484 +H 4.105363 1.943075 -1.060494 +H 0.310288 0.793675 2.103453 +H -0.859581 0.106879 -1.340131 +H -2.422194 -0.270168 1.291784 +H -2.362705 -2.686862 0.634318 +H -1.560001 -2.276716 -0.869965 +H -4.159253 -1.441696 -0.053650 +H -2.267688 2.156471 -1.548232 +H -3.314652 0.727077 -1.517634 +H -2.629656 2.395033 0.672440 diff --git a/structures_3d/AFFKUNVPPLQUGA-DCAQKATOSA-N.pdb b/structures_3d/AFFKUNVPPLQUGA-DCAQKATOSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3858c03809e36d0848e358f8072f908d11490c9c --- /dev/null +++ b/structures_3d/AFFKUNVPPLQUGA-DCAQKATOSA-N.pdb @@ -0,0 +1,69 @@ +HETATM 1 C1 UNL 1 -2.215 -2.913 1.795 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.173 -2.003 2.448 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.393 -1.977 3.963 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.219 -0.567 1.888 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.859 -0.452 0.401 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.973 1.019 -0.050 1.00 0.00 C +HETATM 7 O1 UNL 1 0.018 1.736 -0.195 1.00 0.00 O +HETATM 8 N1 UNL 1 -2.257 1.474 -0.222 1.00 0.00 N +HETATM 9 C7 UNL 1 -2.548 2.835 -0.671 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.499 3.814 0.495 1.00 0.00 C +HETATM 11 C9 UNL 1 -3.934 2.838 -1.308 1.00 0.00 C +HETATM 12 O2 UNL 1 -4.742 1.920 -1.262 1.00 0.00 O +HETATM 13 O3 UNL 1 -4.224 3.979 -1.963 1.00 0.00 O +HETATM 14 N2 UNL 1 0.525 -0.854 0.158 1.00 0.00 N +HETATM 15 C10 UNL 1 0.835 -1.819 -0.778 1.00 0.00 C +HETATM 16 O4 UNL 1 -0.009 -2.533 -1.308 1.00 0.00 O +HETATM 17 C11 UNL 1 2.339 -1.941 -1.104 1.00 0.00 C +HETATM 18 C12 UNL 1 2.815 -0.723 -1.906 1.00 0.00 C +HETATM 19 C13 UNL 1 4.251 -0.889 -2.401 1.00 0.00 C +HETATM 20 S1 UNL 1 4.734 0.437 -3.559 1.00 0.00 S +HETATM 21 C14 UNL 1 4.869 1.819 -2.398 1.00 0.00 C +HETATM 22 N3 UNL 1 3.113 -2.109 0.145 1.00 0.00 N +HETATM 23 H1 UNL 1 -3.224 -2.502 1.906 1.00 0.00 H +HETATM 24 H2 UNL 1 -2.203 -3.907 2.255 1.00 0.00 H +HETATM 25 H3 UNL 1 -2.017 -3.048 0.728 1.00 0.00 H +HETATM 26 H4 UNL 1 -0.180 -2.431 2.265 1.00 0.00 H +HETATM 27 H5 UNL 1 -1.330 -2.986 4.383 1.00 0.00 H +HETATM 28 H6 UNL 1 -0.631 -1.363 4.456 1.00 0.00 H +HETATM 29 H7 UNL 1 -2.376 -1.565 4.215 1.00 0.00 H +HETATM 30 H8 UNL 1 -0.529 0.063 2.468 1.00 0.00 H +HETATM 31 H9 UNL 1 -2.220 -0.148 2.057 1.00 0.00 H +HETATM 32 H10 UNL 1 -1.542 -1.041 -0.219 1.00 0.00 H +HETATM 33 H11 UNL 1 -3.033 0.818 -0.211 1.00 0.00 H +HETATM 34 H12 UNL 1 -1.813 3.105 -1.438 1.00 0.00 H +HETATM 35 H13 UNL 1 -1.513 3.816 0.970 1.00 0.00 H +HETATM 36 H14 UNL 1 -3.237 3.551 1.262 1.00 0.00 H +HETATM 37 H15 UNL 1 -2.716 4.835 0.163 1.00 0.00 H +HETATM 38 H16 UNL 1 -5.123 3.834 -2.325 1.00 0.00 H +HETATM 39 H17 UNL 1 1.203 -0.110 0.291 1.00 0.00 H +HETATM 40 H18 UNL 1 2.467 -2.849 -1.706 1.00 0.00 H +HETATM 41 H19 UNL 1 2.141 -0.590 -2.764 1.00 0.00 H +HETATM 42 H20 UNL 1 2.727 0.187 -1.301 1.00 0.00 H +HETATM 43 H21 UNL 1 4.964 -0.909 -1.571 1.00 0.00 H +HETATM 44 H22 UNL 1 4.352 -1.839 -2.938 1.00 0.00 H +HETATM 45 H23 UNL 1 5.559 1.579 -1.586 1.00 0.00 H +HETATM 46 H24 UNL 1 5.258 2.691 -2.931 1.00 0.00 H +HETATM 47 H25 UNL 1 3.891 2.079 -1.990 1.00 0.00 H +HETATM 48 H26 UNL 1 2.855 -1.382 0.810 1.00 0.00 H +HETATM 49 H27 UNL 1 2.814 -2.981 0.585 1.00 0.00 H +CONECT 1 2 23 24 25 +CONECT 2 3 4 26 +CONECT 3 27 28 29 +CONECT 4 5 30 31 +CONECT 5 6 14 32 +CONECT 6 7 7 8 +CONECT 8 9 33 +CONECT 9 10 11 34 +CONECT 10 35 36 37 +CONECT 11 12 12 13 +CONECT 13 38 +CONECT 14 15 39 +CONECT 15 16 16 17 +CONECT 17 18 22 40 +CONECT 18 19 41 42 +CONECT 19 20 43 44 +CONECT 20 21 +CONECT 21 45 46 47 +CONECT 22 48 49 +END diff --git a/structures_3d/AFFKUNVPPLQUGA-DCAQKATOSA-N.sdf b/structures_3d/AFFKUNVPPLQUGA-DCAQKATOSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..055eed59dee5ddc0793e704457568e9611702900 --- /dev/null +++ b/structures_3d/AFFKUNVPPLQUGA-DCAQKATOSA-N.sdf @@ -0,0 +1,102 @@ + + RDKit 3D + + 49 48 0 0 0 0 0 0 0 0999 V2000 + -2.2147 -2.9128 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1728 -2.0032 2.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3929 -1.9766 3.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2188 -0.5667 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8586 -0.4521 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9725 1.0193 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0180 1.7364 -0.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2568 1.4741 -0.2222 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5475 2.8354 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4986 3.8141 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9338 2.8380 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7418 1.9205 -1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2236 3.9787 -1.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5249 -0.8545 0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8350 -1.8191 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0095 -2.5334 -1.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3387 -1.9406 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8150 -0.7231 -1.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2513 -0.8891 -2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7338 0.4373 -3.5592 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8688 1.8189 -2.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1133 -2.1090 0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2241 -2.5021 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2030 -3.9070 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0170 -3.0478 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1797 -2.4307 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3298 -2.9861 4.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6312 -1.3635 4.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3762 -1.5651 4.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5293 0.0625 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2200 -0.1476 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5420 -1.0412 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0332 0.8177 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8129 3.1051 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5127 3.8161 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2370 3.5509 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7165 4.8350 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1232 3.8342 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2026 -0.1101 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4674 -2.8486 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1408 -0.5903 -2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7273 0.1866 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9644 -0.9087 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3518 -1.8386 -2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5595 1.5792 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2578 2.6910 -2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8906 2.0791 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8552 -1.3815 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8138 -2.9811 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 11 13 1 0 + 5 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 17 22 1 0 + 1 23 1 0 + 1 24 1 0 + 1 25 1 0 + 2 26 1 0 + 3 27 1 0 + 3 28 1 0 + 3 29 1 0 + 4 30 1 0 + 4 31 1 0 + 5 32 1 0 + 8 33 1 0 + 9 34 1 0 + 10 35 1 0 + 10 36 1 0 + 10 37 1 0 + 13 38 1 0 + 14 39 1 0 + 17 40 1 0 + 18 41 1 0 + 18 42 1 0 + 19 43 1 0 + 19 44 1 0 + 21 45 1 0 + 21 46 1 0 + 21 47 1 0 + 22 48 1 0 + 22 49 1 0 +M END diff --git a/structures_3d/AFFKUNVPPLQUGA-DCAQKATOSA-N.xyz b/structures_3d/AFFKUNVPPLQUGA-DCAQKATOSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9b195b5984ec259f61d1e8cb4c3aa56f12da21e0 --- /dev/null +++ b/structures_3d/AFFKUNVPPLQUGA-DCAQKATOSA-N.xyz @@ -0,0 +1,51 @@ +49 + +C -2.214742 -2.912766 1.795494 +C -1.172828 -2.003164 2.447710 +C -1.392852 -1.976619 3.962635 +C -1.218798 -0.566715 1.888156 +C -0.858626 -0.452101 0.400855 +C -0.972528 1.019331 -0.049890 +O 0.017996 1.736375 -0.195109 +N -2.256813 1.474066 -0.222184 +C -2.547522 2.835418 -0.670557 +C -2.498632 3.814123 0.494507 +C -3.933791 2.837999 -1.307652 +O -4.741847 1.920486 -1.262142 +O -4.223640 3.978727 -1.962892 +N 0.524863 -0.854488 0.158268 +C 0.834984 -1.819056 -0.778362 +O -0.009469 -2.533385 -1.308424 +C 2.338664 -1.940592 -1.103536 +C 2.815028 -0.723092 -1.906482 +C 4.251309 -0.889100 -2.400620 +S 4.733838 0.437262 -3.559185 +C 4.868806 1.818864 -2.398463 +N 3.113315 -2.109024 0.144773 +H -3.224062 -2.502097 1.906143 +H -2.202969 -3.907024 2.254582 +H -2.016969 -3.047816 0.728495 +H -0.179713 -2.430711 2.265479 +H -1.329830 -2.986074 4.383344 +H -0.631193 -1.363453 4.455605 +H -2.376201 -1.565072 4.214770 +H -0.529292 0.062522 2.468225 +H -2.220029 -0.147618 2.056841 +H -1.542035 -1.041172 -0.219258 +H -3.033173 0.817718 -0.210610 +H -1.812871 3.105145 -1.437985 +H -1.512659 3.816098 0.969822 +H -3.236961 3.550854 1.261598 +H -2.716488 4.834963 0.162583 +H -5.123199 3.834189 -2.325449 +H 1.202554 -0.110127 0.290530 +H 2.467373 -2.848589 -1.705684 +H 2.140782 -0.590284 -2.763901 +H 2.727258 0.186582 -1.300679 +H 4.964427 -0.908735 -1.570823 +H 4.351760 -1.838579 -2.938059 +H 5.559478 1.579246 -1.586467 +H 5.257777 2.690985 -2.931382 +H 3.890577 2.079096 -1.989545 +H 2.855194 -1.381530 0.809705 +H 2.813751 -2.981068 0.585221 diff --git a/structures_3d/AFMZGMJNKXOLEM-JXMROGBWSA-N.pdb b/structures_3d/AFMZGMJNKXOLEM-JXMROGBWSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fd9d380319efc0ae28abb8fde5174a4ab6995b2b --- /dev/null +++ b/structures_3d/AFMZGMJNKXOLEM-JXMROGBWSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 -3.611 -0.614 -0.979 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.814 0.181 0.018 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.537 0.578 -0.149 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.652 0.367 -1.350 1.00 0.00 C +HETATM 5 C5 UNL 1 0.371 -0.765 -1.153 1.00 0.00 C +HETATM 6 C6 UNL 1 1.531 -0.575 -0.179 1.00 0.00 C +HETATM 7 C7 UNL 1 1.899 0.621 0.327 1.00 0.00 C +HETATM 8 C8 UNL 1 2.991 0.930 1.302 1.00 0.00 C +HETATM 9 N1 UNL 1 3.976 1.788 0.661 1.00 0.00 N +HETATM 10 C9 UNL 1 2.237 -1.871 0.135 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.560 0.513 1.284 1.00 0.00 C +HETATM 12 H1 UNL 1 -3.020 -0.967 -1.826 1.00 0.00 H +HETATM 13 H2 UNL 1 -4.035 -1.502 -0.497 1.00 0.00 H +HETATM 14 H3 UNL 1 -4.435 -0.009 -1.370 1.00 0.00 H +HETATM 15 H4 UNL 1 -1.062 1.135 0.659 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.150 1.310 -1.597 1.00 0.00 H +HETATM 17 H6 UNL 1 -1.255 0.134 -2.234 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.183 -1.666 -0.854 1.00 0.00 H +HETATM 19 H8 UNL 1 0.812 -0.988 -2.134 1.00 0.00 H +HETATM 20 H9 UNL 1 1.354 1.513 0.025 1.00 0.00 H +HETATM 21 H10 UNL 1 3.482 0.040 1.701 1.00 0.00 H +HETATM 22 H11 UNL 1 2.557 1.460 2.157 1.00 0.00 H +HETATM 23 H12 UNL 1 4.403 1.271 -0.107 1.00 0.00 H +HETATM 24 H13 UNL 1 4.727 1.980 1.322 1.00 0.00 H +HETATM 25 H14 UNL 1 2.507 -2.385 -0.794 1.00 0.00 H +HETATM 26 H15 UNL 1 1.578 -2.527 0.713 1.00 0.00 H +HETATM 27 H16 UNL 1 3.162 -1.744 0.701 1.00 0.00 H +HETATM 28 H17 UNL 1 -4.456 1.098 1.052 1.00 0.00 H +HETATM 29 H18 UNL 1 -2.954 1.098 1.984 1.00 0.00 H +HETATM 30 H19 UNL 1 -3.866 -0.405 1.796 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 3 11 +CONECT 3 4 15 +CONECT 4 5 16 17 +CONECT 5 6 18 19 +CONECT 6 7 7 10 +CONECT 7 8 20 +CONECT 8 9 21 22 +CONECT 9 23 24 +CONECT 10 25 26 27 +CONECT 11 28 29 30 +END diff --git a/structures_3d/AFMZGMJNKXOLEM-JXMROGBWSA-N.sdf b/structures_3d/AFMZGMJNKXOLEM-JXMROGBWSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..44f62c17a550929b78ba4b1a08bc3b35d9397d5e --- /dev/null +++ b/structures_3d/AFMZGMJNKXOLEM-JXMROGBWSA-N.sdf @@ -0,0 +1,64 @@ + + RDKit 3D + + 30 29 0 0 0 0 0 0 0 0999 V2000 + -3.6113 -0.6140 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8136 0.1811 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5365 0.5781 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6517 0.3667 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3712 -0.7647 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5312 -0.5750 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8994 0.6211 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9914 0.9298 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9765 1.7876 0.6609 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2374 -1.8711 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5601 0.5133 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0199 -0.9669 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0348 -1.5023 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4354 -0.0087 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0624 1.1352 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1501 1.3097 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2552 0.1345 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1826 -1.6658 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8119 -0.9883 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3543 1.5133 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4825 0.0399 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5572 1.4603 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4032 1.2712 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7267 1.9802 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5066 -2.3854 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5781 -2.5272 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1621 -1.7442 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4561 1.0984 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9538 1.0979 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8661 -0.4048 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 3 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 3 + 7 8 1 0 + 8 9 1 0 + 6 10 1 0 + 2 11 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 7 20 1 0 + 8 21 1 0 + 8 22 1 0 + 9 23 1 0 + 9 24 1 0 + 10 25 1 0 + 10 26 1 0 + 10 27 1 0 + 11 28 1 0 + 11 29 1 0 + 11 30 1 0 +M END diff --git a/structures_3d/AFMZGMJNKXOLEM-JXMROGBWSA-N.xyz b/structures_3d/AFMZGMJNKXOLEM-JXMROGBWSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1a338b7219b017500fd0a2e50df0222c1ff72671 --- /dev/null +++ b/structures_3d/AFMZGMJNKXOLEM-JXMROGBWSA-N.xyz @@ -0,0 +1,32 @@ +30 + +C -3.611291 -0.614002 -0.978541 +C -2.813639 0.181128 0.017607 +C -1.536503 0.578098 -0.148547 +C -0.651723 0.366670 -1.350436 +C 0.371167 -0.764700 -1.152682 +C 1.531163 -0.574992 -0.178576 +C 1.899379 0.621147 0.326686 +C 2.991357 0.929754 1.302056 +N 3.976462 1.787617 0.660893 +C 2.237434 -1.871136 0.135061 +C -3.560072 0.513282 1.283647 +H -3.019925 -0.966877 -1.826296 +H -4.034791 -1.502345 -0.497409 +H -4.435415 -0.008709 -1.369689 +H -1.062404 1.135247 0.659225 +H -0.150075 1.309690 -1.596840 +H -1.255169 0.134477 -2.234464 +H -0.182641 -1.665788 -0.854383 +H 0.811913 -0.988330 -2.133629 +H 1.354332 1.513344 0.025492 +H 3.482457 0.039947 1.700772 +H 2.557226 1.460315 2.156583 +H 4.403160 1.271229 -0.107291 +H 4.726704 1.980225 1.321514 +H 2.506605 -2.385405 -0.794172 +H 1.578116 -2.527215 0.712840 +H 3.162117 -1.744222 0.700759 +H -4.456096 1.098390 1.051869 +H -2.953792 1.097940 1.983551 +H -3.866057 -0.404781 1.795902 diff --git a/structures_3d/AFPHTEQTJZKQAQ-UHFFFAOYSA-N.pdb b/structures_3d/AFPHTEQTJZKQAQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f43df5c84cf7087de40787613ec2594d8ff1cfcc --- /dev/null +++ b/structures_3d/AFPHTEQTJZKQAQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 -0.594 -1.495 1.052 1.00 0.00 C +HETATM 2 C2 UNL 1 0.716 -1.058 0.838 1.00 0.00 C +HETATM 3 C3 UNL 1 0.967 0.063 0.033 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.100 0.749 -0.560 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.411 0.305 -0.341 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.662 -0.816 0.464 1.00 0.00 C +HETATM 7 N1 UNL 1 -2.535 1.019 -0.960 1.00 0.00 N1+ +HETATM 8 O1 UNL 1 -3.678 0.593 -0.741 1.00 0.00 O +HETATM 9 O2 UNL 1 -2.274 2.004 -1.664 1.00 0.00 O1- +HETATM 10 C7 UNL 1 2.343 0.557 -0.216 1.00 0.00 C +HETATM 11 O3 UNL 1 2.638 1.518 -0.900 1.00 0.00 O +HETATM 12 O4 UNL 1 3.282 -0.179 0.403 1.00 0.00 O +HETATM 13 H1 UNL 1 -0.780 -2.365 1.678 1.00 0.00 H +HETATM 14 H2 UNL 1 1.537 -1.599 1.305 1.00 0.00 H +HETATM 15 H3 UNL 1 0.100 1.619 -1.185 1.00 0.00 H +HETATM 16 H4 UNL 1 -2.676 -1.170 0.640 1.00 0.00 H +HETATM 17 H5 UNL 1 4.126 0.255 0.154 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 10 +CONECT 4 5 15 +CONECT 5 6 6 7 +CONECT 6 16 +CONECT 7 8 8 9 +CONECT 10 11 11 12 +CONECT 12 17 +END diff --git a/structures_3d/AFPHTEQTJZKQAQ-UHFFFAOYSA-N.sdf b/structures_3d/AFPHTEQTJZKQAQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f950e67366ae16f4accd14a9be67805d8211bc0c --- /dev/null +++ b/structures_3d/AFPHTEQTJZKQAQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.5938 -1.4946 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7161 -1.0575 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9670 0.0633 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1002 0.7493 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4106 0.3045 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6616 -0.8160 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5347 1.0186 -0.9602 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6776 0.5927 -0.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2745 2.0037 -1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3432 0.5566 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6381 1.5182 -0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2819 -0.1787 0.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7801 -2.3652 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5368 -1.5990 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1003 1.6193 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6759 -1.1699 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1257 0.2547 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 7 9 1 0 + 3 10 1 0 + 10 11 2 0 + 10 12 1 0 + 6 1 1 0 + 1 13 1 0 + 2 14 1 0 + 4 15 1 0 + 6 16 1 0 + 12 17 1 0 +M CHG 2 7 1 9 -1 +M END diff --git a/structures_3d/AFPHTEQTJZKQAQ-UHFFFAOYSA-N.xyz b/structures_3d/AFPHTEQTJZKQAQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..37e02e18045638595fa6002769ec7b8eba822edb --- /dev/null +++ b/structures_3d/AFPHTEQTJZKQAQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C -0.593770 -1.494606 1.051838 +C 0.716070 -1.057523 0.838298 +C 0.967018 0.063265 0.033451 +C -0.100187 0.749346 -0.560294 +C -1.410599 0.304545 -0.341118 +C -1.661639 -0.815962 0.463515 +N -2.534720 1.018552 -0.960151 +O -3.677610 0.592684 -0.741089 +O -2.274464 2.003690 -1.664265 +C 2.343205 0.556616 -0.216046 +O 2.638053 1.518213 -0.900004 +O 3.281856 -0.178705 0.403342 +H -0.780082 -2.365199 1.677731 +H 1.536830 -1.599047 1.305155 +H 0.100276 1.619313 -1.184555 +H -2.675945 -1.169861 0.640242 +H 4.125709 0.254679 0.153950 diff --git a/structures_3d/AGNFWIZBEATIAK-UHFFFAOYSA-N.pdb b/structures_3d/AGNFWIZBEATIAK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..982fd66af281b68b343034723ee7b984070eec22 --- /dev/null +++ b/structures_3d/AGNFWIZBEATIAK-UHFFFAOYSA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 1.321 -0.015 0.404 1.00 0.00 C +HETATM 2 C2 UNL 1 2.317 0.967 0.493 1.00 0.00 C +HETATM 3 C3 UNL 1 3.650 0.647 0.228 1.00 0.00 C +HETATM 4 C4 UNL 1 3.998 -0.653 -0.132 1.00 0.00 C +HETATM 5 C5 UNL 1 3.014 -1.635 -0.230 1.00 0.00 C +HETATM 6 C6 UNL 1 1.681 -1.318 0.034 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.124 0.328 0.674 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.881 0.637 -0.620 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.316 1.124 -0.383 1.00 0.00 C +HETATM 10 C10 UNL 1 -3.224 0.151 0.371 1.00 0.00 C +HETATM 11 N1 UNL 1 -3.326 -1.135 -0.305 1.00 0.00 N +HETATM 12 H1 UNL 1 2.059 1.987 0.768 1.00 0.00 H +HETATM 13 H2 UNL 1 4.416 1.414 0.301 1.00 0.00 H +HETATM 14 H3 UNL 1 5.036 -0.901 -0.339 1.00 0.00 H +HETATM 15 H4 UNL 1 3.284 -2.649 -0.515 1.00 0.00 H +HETATM 16 H5 UNL 1 0.921 -2.091 -0.051 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.175 1.188 1.354 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.588 -0.509 1.207 1.00 0.00 H +HETATM 19 H8 UNL 1 -0.347 1.417 -1.178 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.890 -0.247 -1.270 1.00 0.00 H +HETATM 21 H10 UNL 1 -2.283 2.070 0.172 1.00 0.00 H +HETATM 22 H11 UNL 1 -2.766 1.355 -1.357 1.00 0.00 H +HETATM 23 H12 UNL 1 -2.858 -0.003 1.391 1.00 0.00 H +HETATM 24 H13 UNL 1 -4.224 0.591 0.455 1.00 0.00 H +HETATM 25 H14 UNL 1 -4.003 -1.721 0.182 1.00 0.00 H +HETATM 26 H15 UNL 1 -3.691 -1.000 -1.247 1.00 0.00 H +CONECT 1 2 2 6 7 +CONECT 2 3 12 +CONECT 3 4 4 13 +CONECT 4 5 14 +CONECT 5 6 6 15 +CONECT 6 16 +CONECT 7 8 17 18 +CONECT 8 9 19 20 +CONECT 9 10 21 22 +CONECT 10 11 23 24 +CONECT 11 25 26 +END diff --git a/structures_3d/AGNFWIZBEATIAK-UHFFFAOYSA-N.sdf b/structures_3d/AGNFWIZBEATIAK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b08244e5075a7a93c8d74240169f9473cc576642 --- /dev/null +++ b/structures_3d/AGNFWIZBEATIAK-UHFFFAOYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 26 0 0 0 0 0 0 0 0999 V2000 + 1.3212 -0.0148 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3168 0.9668 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6496 0.6474 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9982 -0.6531 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0144 -1.6353 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6814 -1.3178 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1236 0.3282 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8812 0.6368 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3156 1.1244 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2241 0.1514 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3263 -1.1350 -0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0590 1.9866 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4159 1.4144 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0358 -0.9007 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2837 -2.6489 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9208 -2.0913 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1746 1.1877 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5885 -0.5094 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3470 1.4167 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8898 -0.2467 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2829 2.0704 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7664 1.3551 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8582 -0.0028 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2244 0.5909 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0030 -1.7214 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6913 -0.9997 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 1 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 6 1 1 0 + 2 12 1 0 + 3 13 1 0 + 4 14 1 0 + 5 15 1 0 + 6 16 1 0 + 7 17 1 0 + 7 18 1 0 + 8 19 1 0 + 8 20 1 0 + 9 21 1 0 + 9 22 1 0 + 10 23 1 0 + 10 24 1 0 + 11 25 1 0 + 11 26 1 0 +M END diff --git a/structures_3d/AGNFWIZBEATIAK-UHFFFAOYSA-N.xyz b/structures_3d/AGNFWIZBEATIAK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d989597c57ae13ef98d1e8675874f8f4293b1098 --- /dev/null +++ b/structures_3d/AGNFWIZBEATIAK-UHFFFAOYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C 1.321205 -0.014845 0.403515 +C 2.316753 0.966778 0.492712 +C 3.649634 0.647437 0.227994 +C 3.998225 -0.653125 -0.132216 +C 3.014368 -1.635291 -0.230274 +C 1.681354 -1.317841 0.034172 +C -0.123628 0.328245 0.673528 +C -0.881178 0.636829 -0.619923 +C -2.315598 1.124355 -0.382877 +C -3.224091 0.151438 0.371424 +N -3.326283 -1.134956 -0.304922 +H 2.059041 1.986646 0.767939 +H 4.415883 1.414450 0.301283 +H 5.035824 -0.900698 -0.338854 +H 3.283732 -2.648864 -0.514661 +H 0.920844 -2.091325 -0.050888 +H -0.174626 1.187654 1.353815 +H -0.588465 -0.509417 1.206892 +H -0.347001 1.416734 -1.178464 +H -0.889764 -0.246692 -1.270223 +H -2.282920 2.070403 0.171869 +H -2.766353 1.355104 -1.356757 +H -2.858176 -0.002841 1.391426 +H -4.224425 0.590948 0.455319 +H -4.003018 -1.721394 0.181967 +H -3.691337 -0.999731 -1.247117 diff --git a/structures_3d/AGSPXMVUFBBBMO-UHFFFAOYSA-N.pdb b/structures_3d/AGSPXMVUFBBBMO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..23b7bff436154af5264dfbf3e9e1c08a87c4d4d8 --- /dev/null +++ b/structures_3d/AGSPXMVUFBBBMO-UHFFFAOYSA-N.pdb @@ -0,0 +1,16 @@ +HETATM 1 C1 UNL 1 0.796 -0.459 0.399 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.540 -0.357 -0.338 1.00 0.00 C +HETATM 3 N1 UNL 1 -1.280 0.860 -0.008 1.00 0.00 N +HETATM 4 C3 UNL 1 1.810 0.444 -0.162 1.00 0.00 C +HETATM 5 N2 UNL 1 2.643 1.124 -0.600 1.00 0.00 N +HETATM 6 H1 UNL 1 0.661 -0.260 1.469 1.00 0.00 H +HETATM 7 H2 UNL 1 1.162 -1.489 0.317 1.00 0.00 H +HETATM 8 H3 UNL 1 -0.383 -0.396 -1.423 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.163 -1.217 -0.069 1.00 0.00 H +HETATM 10 H5 UNL 1 -1.567 0.851 0.970 1.00 0.00 H +HETATM 11 H6 UNL 1 -2.141 0.898 -0.555 1.00 0.00 H +CONECT 1 2 4 6 7 +CONECT 2 3 8 9 +CONECT 3 10 11 +CONECT 4 5 5 5 +END diff --git a/structures_3d/AGSPXMVUFBBBMO-UHFFFAOYSA-N.sdf b/structures_3d/AGSPXMVUFBBBMO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..34dafa8a7a43cb2840584701844189354ff4e4ec --- /dev/null +++ b/structures_3d/AGSPXMVUFBBBMO-UHFFFAOYSA-N.sdf @@ -0,0 +1,26 @@ + + RDKit 3D + + 11 10 0 0 0 0 0 0 0 0999 V2000 + 0.7964 -0.4587 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5398 -0.3565 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2798 0.8603 -0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8099 0.4442 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6433 1.1238 -0.5998 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6607 -0.2599 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1625 -1.4893 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3825 -0.3961 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1632 -1.2168 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5666 0.8513 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1409 0.8977 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 1 4 1 0 + 4 5 3 0 + 1 6 1 0 + 1 7 1 0 + 2 8 1 0 + 2 9 1 0 + 3 10 1 0 + 3 11 1 0 +M END diff --git a/structures_3d/AGSPXMVUFBBBMO-UHFFFAOYSA-N.xyz b/structures_3d/AGSPXMVUFBBBMO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..988b3d460f801c856315c206d1aace8692b27f33 --- /dev/null +++ b/structures_3d/AGSPXMVUFBBBMO-UHFFFAOYSA-N.xyz @@ -0,0 +1,13 @@ +11 + +C 0.796442 -0.458740 0.399207 +C -0.539820 -0.356542 -0.338475 +N -1.279832 0.860297 -0.008206 +C 1.809883 0.444167 -0.162259 +N 2.643258 1.123831 -0.599758 +H 0.660741 -0.259853 1.468719 +H 1.162483 -1.489263 0.316887 +H -0.382528 -0.396082 -1.422550 +H -1.163152 -1.216817 -0.069279 +H -1.566594 0.851273 0.970478 +H -2.140881 0.897728 -0.554764 diff --git a/structures_3d/AGYGSZGOYGHOKG-UHFFFAOYSA-N.pdb b/structures_3d/AGYGSZGOYGHOKG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9cdcaa9c957827bdbfdc36c6cf8a1291e6d4a5d0 --- /dev/null +++ b/structures_3d/AGYGSZGOYGHOKG-UHFFFAOYSA-N.pdb @@ -0,0 +1,45 @@ +HETATM 1 N1 UNL 1 -3.275 1.735 0.183 1.00 0.00 N +HETATM 2 C1 UNL 1 -2.777 0.450 -0.299 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.293 0.185 0.039 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.036 0.145 1.562 1.00 0.00 C +HETATM 5 C4 UNL 1 0.436 -0.167 1.860 1.00 0.00 C +HETATM 6 C5 UNL 1 1.248 -0.355 0.554 1.00 0.00 C +HETATM 7 C6 UNL 1 0.592 -1.505 -0.243 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.880 -1.190 -0.544 1.00 0.00 C +HETATM 9 C8 UNL 1 1.112 0.942 -0.278 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.362 1.258 -0.572 1.00 0.00 C +HETATM 11 C10 UNL 1 2.718 -0.668 0.914 1.00 0.00 C +HETATM 12 N2 UNL 1 3.576 -0.901 -0.244 1.00 0.00 N +HETATM 13 H1 UNL 1 -4.251 1.841 -0.091 1.00 0.00 H +HETATM 14 H2 UNL 1 -3.268 1.747 1.202 1.00 0.00 H +HETATM 15 H3 UNL 1 -2.915 0.421 -1.387 1.00 0.00 H +HETATM 16 H4 UNL 1 -3.403 -0.346 0.120 1.00 0.00 H +HETATM 17 H5 UNL 1 -1.674 -0.612 2.037 1.00 0.00 H +HETATM 18 H6 UNL 1 -1.293 1.103 2.030 1.00 0.00 H +HETATM 19 H7 UNL 1 0.495 -1.071 2.480 1.00 0.00 H +HETATM 20 H8 UNL 1 0.864 0.645 2.461 1.00 0.00 H +HETATM 21 H9 UNL 1 1.119 -1.675 -1.190 1.00 0.00 H +HETATM 22 H10 UNL 1 0.656 -2.445 0.319 1.00 0.00 H +HETATM 23 H11 UNL 1 -1.038 -1.207 -1.630 1.00 0.00 H +HETATM 24 H12 UNL 1 -1.512 -1.986 -0.129 1.00 0.00 H +HETATM 25 H13 UNL 1 1.647 0.855 -1.231 1.00 0.00 H +HETATM 26 H14 UNL 1 1.566 1.786 0.255 1.00 0.00 H +HETATM 27 H15 UNL 1 -0.598 2.253 -0.173 1.00 0.00 H +HETATM 28 H16 UNL 1 -0.512 1.319 -1.658 1.00 0.00 H +HETATM 29 H17 UNL 1 2.756 -1.562 1.548 1.00 0.00 H +HETATM 30 H18 UNL 1 3.141 0.156 1.501 1.00 0.00 H +HETATM 31 H19 UNL 1 4.524 -1.097 0.074 1.00 0.00 H +HETATM 32 H20 UNL 1 3.638 -0.052 -0.804 1.00 0.00 H +CONECT 1 2 13 14 +CONECT 2 3 15 16 +CONECT 3 4 8 10 +CONECT 4 5 17 18 +CONECT 5 6 19 20 +CONECT 6 7 9 11 +CONECT 7 8 21 22 +CONECT 8 23 24 +CONECT 9 10 25 26 +CONECT 10 27 28 +CONECT 11 12 29 30 +CONECT 12 31 32 +END diff --git a/structures_3d/AGYGSZGOYGHOKG-UHFFFAOYSA-N.sdf b/structures_3d/AGYGSZGOYGHOKG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bd545de33fdb5c6fd2cb87c687ff2d6efcd068e8 --- /dev/null +++ b/structures_3d/AGYGSZGOYGHOKG-UHFFFAOYSA-N.sdf @@ -0,0 +1,70 @@ + + RDKit 3D + + 32 33 0 0 0 0 0 0 0 0999 V2000 + -3.2751 1.7353 0.1835 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7773 0.4504 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2933 0.1846 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0363 0.1447 1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4361 -0.1675 1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2479 -0.3549 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5917 -1.5046 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8796 -1.1903 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1117 0.9421 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3623 1.2583 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7176 -0.6683 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5757 -0.9013 -0.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2511 1.8411 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2679 1.7472 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9148 0.4211 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4035 -0.3461 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6738 -0.6116 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2931 1.1027 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4955 -1.0711 2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8643 0.6452 2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1192 -1.6751 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6561 -2.4449 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0382 -1.2070 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5116 -1.9862 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6473 0.8546 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5664 1.7864 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5984 2.2526 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5118 1.3186 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7560 -1.5618 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1405 0.1556 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5238 -1.0975 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6382 -0.0521 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 6 11 1 0 + 11 12 1 0 + 8 3 1 0 + 10 3 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 + 8 24 1 0 + 9 25 1 0 + 9 26 1 0 + 10 27 1 0 + 10 28 1 0 + 11 29 1 0 + 11 30 1 0 + 12 31 1 0 + 12 32 1 0 +M END diff --git a/structures_3d/AGYGSZGOYGHOKG-UHFFFAOYSA-N.xyz b/structures_3d/AGYGSZGOYGHOKG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1818a0f05b82f4c246e2f48b159020442ce838ac --- /dev/null +++ b/structures_3d/AGYGSZGOYGHOKG-UHFFFAOYSA-N.xyz @@ -0,0 +1,34 @@ +32 + +N -3.275085 1.735256 0.183488 +C -2.777255 0.450354 -0.299460 +C -1.293279 0.184568 0.038640 +C -1.036330 0.144710 1.562416 +C 0.436051 -0.167476 1.860276 +C 1.247941 -0.354886 0.554348 +C 0.591730 -1.504650 -0.243478 +C -0.879572 -1.190298 -0.543814 +C 1.111722 0.942067 -0.278486 +C -0.362325 1.258304 -0.572170 +C 2.717613 -0.668336 0.913901 +N 3.575656 -0.901288 -0.244015 +H -4.251077 1.841080 -0.091072 +H -3.267883 1.747177 1.202046 +H -2.914768 0.421062 -1.386952 +H -3.403475 -0.346067 0.120366 +H -1.673850 -0.611632 2.037417 +H -1.293086 1.102748 2.030096 +H 0.495494 -1.071061 2.480499 +H 0.864263 0.645245 2.461023 +H 1.119224 -1.675086 -1.190047 +H 0.656076 -2.444909 0.318746 +H -1.038200 -1.207024 -1.629778 +H -1.511648 -1.986186 -0.129454 +H 1.647252 0.854602 -1.231421 +H 1.566434 1.786372 0.254963 +H -0.598418 2.252565 -0.173300 +H -0.511790 1.318569 -1.657742 +H 2.756029 -1.561790 1.548438 +H 3.140543 0.155575 1.501272 +H 4.523844 -1.097458 0.074462 +H 3.638171 -0.052105 -0.803505 diff --git a/structures_3d/AHEKEONWUHBVNV-UHFFFAOYSA-N.pdb b/structures_3d/AHEKEONWUHBVNV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bd6243044ed27151a6fc8728ec2827b5e07f11cf --- /dev/null +++ b/structures_3d/AHEKEONWUHBVNV-UHFFFAOYSA-N.pdb @@ -0,0 +1,93 @@ +HETATM 1 O1 UNL 1 -8.413 0.717 -0.247 1.00 0.00 O +HETATM 2 P1 UNL 1 -6.945 0.760 -0.885 1.00 0.00 P +HETATM 3 O2 UNL 1 -6.997 0.349 -2.317 1.00 0.00 O +HETATM 4 O3 UNL 1 -6.045 -0.107 0.111 1.00 0.00 O +HETATM 5 C1 UNL 1 -4.688 -0.235 0.015 1.00 0.00 C +HETATM 6 C2 UNL 1 -4.073 -0.989 1.014 1.00 0.00 C +HETATM 7 C3 UNL 1 -2.688 -1.167 1.009 1.00 0.00 C +HETATM 8 C4 UNL 1 -1.905 -0.583 0.006 1.00 0.00 C +HETATM 9 C5 UNL 1 -2.535 0.156 -1.004 1.00 0.00 C +HETATM 10 C6 UNL 1 -3.921 0.334 -0.999 1.00 0.00 C +HETATM 11 C7 UNL 1 -0.426 -0.789 0.001 1.00 0.00 C +HETATM 12 C8 UNL 1 0.425 0.257 0.234 1.00 0.00 C +HETATM 13 C9 UNL 1 1.905 0.079 0.141 1.00 0.00 C +HETATM 14 C10 UNL 1 2.528 -0.192 -1.084 1.00 0.00 C +HETATM 15 C11 UNL 1 3.915 -0.342 -1.151 1.00 0.00 C +HETATM 16 C12 UNL 1 4.693 -0.198 -0.003 1.00 0.00 C +HETATM 17 C13 UNL 1 4.085 0.071 1.220 1.00 0.00 C +HETATM 18 C14 UNL 1 2.696 0.217 1.289 1.00 0.00 C +HETATM 19 O4 UNL 1 6.040 -0.356 -0.165 1.00 0.00 O +HETATM 20 P2 UNL 1 7.145 0.323 0.772 1.00 0.00 P +HETATM 21 O5 UNL 1 7.129 0.025 2.233 1.00 0.00 O +HETATM 22 O6 UNL 1 8.538 0.032 0.045 1.00 0.00 O +HETATM 23 O7 UNL 1 7.019 1.894 0.487 1.00 0.00 O +HETATM 24 C15 UNL 1 -0.104 1.606 0.593 1.00 0.00 C +HETATM 25 C16 UNL 1 -0.714 1.836 1.834 1.00 0.00 C +HETATM 26 C17 UNL 1 -1.188 3.107 2.164 1.00 0.00 C +HETATM 27 C18 UNL 1 -1.048 4.159 1.261 1.00 0.00 C +HETATM 28 C19 UNL 1 -0.431 3.944 0.029 1.00 0.00 C +HETATM 29 C20 UNL 1 0.044 2.674 -0.302 1.00 0.00 C +HETATM 30 C21 UNL 1 0.097 -2.161 -0.268 1.00 0.00 C +HETATM 31 C22 UNL 1 0.758 -2.893 0.729 1.00 0.00 C +HETATM 32 C23 UNL 1 1.229 -4.181 0.464 1.00 0.00 C +HETATM 33 C24 UNL 1 1.034 -4.751 -0.792 1.00 0.00 C +HETATM 34 C25 UNL 1 0.365 -4.038 -1.785 1.00 0.00 C +HETATM 35 C26 UNL 1 -0.106 -2.750 -1.524 1.00 0.00 C +HETATM 36 O8 UNL 1 -6.576 2.293 -0.632 1.00 0.00 O +HETATM 37 H1 UNL 1 -9.042 0.407 -0.928 1.00 0.00 H +HETATM 38 H2 UNL 1 -4.670 -1.444 1.800 1.00 0.00 H +HETATM 39 H3 UNL 1 -2.224 -1.762 1.792 1.00 0.00 H +HETATM 40 H4 UNL 1 -1.947 0.602 -1.803 1.00 0.00 H +HETATM 41 H5 UNL 1 -4.368 0.919 -1.798 1.00 0.00 H +HETATM 42 H6 UNL 1 1.936 -0.299 -1.990 1.00 0.00 H +HETATM 43 H7 UNL 1 4.384 -0.568 -2.105 1.00 0.00 H +HETATM 44 H8 UNL 1 4.657 0.148 2.140 1.00 0.00 H +HETATM 45 H9 UNL 1 2.233 0.426 2.251 1.00 0.00 H +HETATM 46 H10 UNL 1 8.591 0.512 -0.800 1.00 0.00 H +HETATM 47 H11 UNL 1 6.451 2.316 1.161 1.00 0.00 H +HETATM 48 H12 UNL 1 -0.826 1.024 2.548 1.00 0.00 H +HETATM 49 H13 UNL 1 -1.667 3.274 3.125 1.00 0.00 H +HETATM 50 H14 UNL 1 -1.418 5.148 1.518 1.00 0.00 H +HETATM 51 H15 UNL 1 -0.318 4.766 -0.673 1.00 0.00 H +HETATM 52 H16 UNL 1 0.525 2.520 -1.265 1.00 0.00 H +HETATM 53 H17 UNL 1 0.913 -2.463 1.715 1.00 0.00 H +HETATM 54 H18 UNL 1 1.750 -4.737 1.240 1.00 0.00 H +HETATM 55 H19 UNL 1 1.402 -5.753 -0.997 1.00 0.00 H +HETATM 56 H20 UNL 1 0.206 -4.485 -2.763 1.00 0.00 H +HETATM 57 H21 UNL 1 -0.630 -2.207 -2.306 1.00 0.00 H +HETATM 58 H22 UNL 1 -6.779 2.553 0.284 1.00 0.00 H +CONECT 1 2 37 +CONECT 2 3 3 4 36 +CONECT 4 5 +CONECT 5 6 10 10 +CONECT 6 7 7 38 +CONECT 7 8 39 +CONECT 8 9 9 11 +CONECT 9 10 40 +CONECT 10 41 +CONECT 11 12 12 30 +CONECT 12 13 24 +CONECT 13 14 18 18 +CONECT 14 15 15 42 +CONECT 15 16 43 +CONECT 16 17 17 19 +CONECT 17 18 44 +CONECT 18 45 +CONECT 19 20 +CONECT 20 21 21 22 23 +CONECT 22 46 +CONECT 23 47 +CONECT 24 25 25 29 +CONECT 25 26 48 +CONECT 26 27 27 49 +CONECT 27 28 50 +CONECT 28 29 29 51 +CONECT 29 52 +CONECT 30 31 31 35 +CONECT 31 32 53 +CONECT 32 33 33 54 +CONECT 33 34 55 +CONECT 34 35 35 56 +CONECT 35 57 +CONECT 36 58 +END diff --git a/structures_3d/AHEKEONWUHBVNV-UHFFFAOYSA-N.sdf b/structures_3d/AHEKEONWUHBVNV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..729f2eb1f0678fa4d8e5280eefc03c4b1c125b57 --- /dev/null +++ b/structures_3d/AHEKEONWUHBVNV-UHFFFAOYSA-N.sdf @@ -0,0 +1,124 @@ + + RDKit 3D + + 58 61 0 0 0 0 0 0 0 0999 V2000 + -8.4134 0.7174 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9453 0.7598 -0.8846 P 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9965 0.3488 -2.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0448 -0.1065 0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6885 -0.2348 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0730 -0.9893 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6877 -1.1672 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9046 -0.5830 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5346 0.1561 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9212 0.3342 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4263 -0.7889 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4254 0.2570 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9049 0.0793 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5278 -0.1921 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9147 -0.3415 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6931 -0.1983 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0855 0.0713 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6964 0.2171 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0396 -0.3558 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1450 0.3228 0.7718 P 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1287 0.0251 2.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5380 0.0315 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0190 1.8944 0.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1042 1.6062 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7142 1.8357 1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1885 3.1066 2.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0481 4.1592 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4307 3.9444 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0437 2.6741 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0974 -2.1610 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7575 -2.8933 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2294 -4.1805 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0345 -4.7513 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3647 -4.0382 -1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1059 -2.7499 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5757 2.2927 -0.6319 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0420 0.4072 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6704 -1.4438 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2236 -1.7618 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9472 0.6024 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3679 0.9185 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9363 -0.2989 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3840 -0.5675 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6565 0.1476 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2326 0.4263 2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5908 0.5120 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4514 2.3155 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8262 1.0240 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6668 3.2740 3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4180 5.1483 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3185 4.7659 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5254 2.5201 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9128 -2.4627 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7496 -4.7367 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4019 -5.7534 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2062 -4.4855 -2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6304 -2.2069 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7785 2.5535 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 16 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 20 23 1 0 + 12 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 11 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 2 36 1 0 + 10 5 2 0 + 18 13 2 0 + 29 24 1 0 + 35 30 1 0 + 1 37 1 0 + 6 38 1 0 + 7 39 1 0 + 9 40 1 0 + 10 41 1 0 + 14 42 1 0 + 15 43 1 0 + 17 44 1 0 + 18 45 1 0 + 22 46 1 0 + 23 47 1 0 + 25 48 1 0 + 26 49 1 0 + 27 50 1 0 + 28 51 1 0 + 29 52 1 0 + 31 53 1 0 + 32 54 1 0 + 33 55 1 0 + 34 56 1 0 + 35 57 1 0 + 36 58 1 0 +M END diff --git a/structures_3d/AHEKEONWUHBVNV-UHFFFAOYSA-N.xyz b/structures_3d/AHEKEONWUHBVNV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..28e40de25e85778d48fd4822de17d64c42ca6555 --- /dev/null +++ b/structures_3d/AHEKEONWUHBVNV-UHFFFAOYSA-N.xyz @@ -0,0 +1,60 @@ +58 + +O -8.413398 0.717375 -0.247065 +P -6.945287 0.759790 -0.884621 +O -6.996504 0.348784 -2.317254 +O -6.044771 -0.106514 0.110663 +C -4.688494 -0.234762 0.014791 +C -4.072974 -0.989307 1.013957 +C -2.687717 -1.167185 1.009284 +C -1.904630 -0.582963 0.006460 +C -2.534553 0.156074 -1.004451 +C -3.921178 0.334178 -0.998646 +C -0.426259 -0.788900 0.000972 +C 0.425430 0.256974 0.234283 +C 1.904914 0.079294 0.141291 +C 2.527775 -0.192079 -1.083571 +C 3.914661 -0.341503 -1.151350 +C 4.693103 -0.198256 -0.003458 +C 4.085488 0.071289 1.220025 +C 2.696375 0.217055 1.289469 +O 6.039573 -0.355804 -0.164812 +P 7.144999 0.322762 0.771771 +O 7.128746 0.025099 2.232599 +O 8.538001 0.031506 0.044595 +O 7.018953 1.894384 0.487465 +C -0.104161 1.606160 0.592856 +C -0.714222 1.835723 1.834180 +C -1.188490 3.106589 2.163706 +C -1.048119 4.159214 1.260825 +C -0.430749 3.944382 0.029446 +C 0.043731 2.674106 -0.302496 +C 0.097361 -2.160986 -0.268201 +C 0.757526 -2.893295 0.728645 +C 1.229406 -4.180508 0.464478 +C 1.034477 -4.751288 -0.792322 +C 0.364729 -4.038204 -1.785422 +C -0.105902 -2.749949 -1.524112 +O -6.575734 2.292736 -0.631925 +H -9.042047 0.407158 -0.928262 +H -4.670380 -1.443782 1.799950 +H -2.223568 -1.761809 1.792392 +H -1.947240 0.602432 -1.803411 +H -4.367897 0.918523 -1.798204 +H 1.936318 -0.298943 -1.989572 +H 4.383994 -0.567507 -2.105295 +H 4.656527 0.147585 2.140009 +H 2.232583 0.426269 2.251042 +H 8.590758 0.512042 -0.799850 +H 6.451398 2.315518 1.160789 +H -0.826201 1.024039 2.548386 +H -1.666817 3.273997 3.124812 +H -1.418013 5.148284 1.517562 +H -0.318495 4.765898 -0.672834 +H 0.525373 2.520092 -1.264969 +H 0.912835 -2.462746 1.714539 +H 1.749604 -4.736718 1.239774 +H 1.401935 -5.753401 -0.996861 +H 0.206221 -4.485485 -2.763117 +H -0.630442 -2.206871 -2.306471 +H -6.778549 2.553452 0.283617 diff --git a/structures_3d/AHHWIHXENZJRFG-UHFFFAOYSA-N.pdb b/structures_3d/AHHWIHXENZJRFG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0997b91793f901250f6a33f8bd1f634bedd7ba1a --- /dev/null +++ b/structures_3d/AHHWIHXENZJRFG-UHFFFAOYSA-N.pdb @@ -0,0 +1,15 @@ +HETATM 1 C1 UNL 1 -0.118 0.771 -0.105 1.00 0.00 C +HETATM 2 C2 UNL 1 1.060 -0.157 0.169 1.00 0.00 C +HETATM 3 O1 UNL 1 0.212 -1.326 0.115 1.00 0.00 O +HETATM 4 C3 UNL 1 -0.958 -0.501 -0.081 1.00 0.00 C +HETATM 5 H1 UNL 1 -0.086 1.281 -1.071 1.00 0.00 H +HETATM 6 H2 UNL 1 -0.339 1.486 0.691 1.00 0.00 H +HETATM 7 H3 UNL 1 1.525 -0.046 1.152 1.00 0.00 H +HETATM 8 H4 UNL 1 1.828 -0.180 -0.609 1.00 0.00 H +HETATM 9 H5 UNL 1 -1.469 -0.742 -1.018 1.00 0.00 H +HETATM 10 H6 UNL 1 -1.654 -0.588 0.758 1.00 0.00 H +CONECT 1 2 4 5 6 +CONECT 2 3 7 8 +CONECT 3 4 +CONECT 4 9 10 +END diff --git a/structures_3d/AHHWIHXENZJRFG-UHFFFAOYSA-N.sdf b/structures_3d/AHHWIHXENZJRFG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6537a667adb1669348026bbd1fe3f77550f553d4 --- /dev/null +++ b/structures_3d/AHHWIHXENZJRFG-UHFFFAOYSA-N.sdf @@ -0,0 +1,25 @@ + + RDKit 3D + + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.1185 0.7713 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0596 -0.1566 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2119 -1.3264 0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9584 -0.5007 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0856 1.2809 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3390 1.4861 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5251 -0.0456 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8280 -0.1797 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4693 -0.7418 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6539 -0.5876 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 1 1 0 + 1 5 1 0 + 1 6 1 0 + 2 7 1 0 + 2 8 1 0 + 4 9 1 0 + 4 10 1 0 +M END diff --git a/structures_3d/AHHWIHXENZJRFG-UHFFFAOYSA-N.xyz b/structures_3d/AHHWIHXENZJRFG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a0e43a60579724586dd4ba59c02ddfc84a416976 --- /dev/null +++ b/structures_3d/AHHWIHXENZJRFG-UHFFFAOYSA-N.xyz @@ -0,0 +1,12 @@ +10 + +C -0.118466 0.771293 -0.105147 +C 1.059637 -0.156611 0.168638 +O 0.211920 -1.326354 0.114656 +C -0.958382 -0.500660 -0.081455 +H -0.085614 1.280922 -1.071355 +H -0.339025 1.486084 0.691200 +H 1.525122 -0.045583 1.152085 +H 1.827968 -0.179693 -0.609053 +H -1.469255 -0.741828 -1.017679 +H -1.653905 -0.587570 0.758109 diff --git a/structures_3d/AHLPHDHHMVZTML-BYPYZUCNSA-N.pdb b/structures_3d/AHLPHDHHMVZTML-BYPYZUCNSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bf04c66bfdcdc24c135bdc5f5188a4dcd3491082 --- /dev/null +++ b/structures_3d/AHLPHDHHMVZTML-BYPYZUCNSA-N.pdb @@ -0,0 +1,30 @@ +HETATM 1 C1 UNL 1 0.922 0.023 0.141 1.00 0.00 C +HETATM 2 C2 UNL 1 0.049 -0.286 -1.085 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.447 -0.429 -0.779 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.079 0.896 -0.327 1.00 0.00 C +HETATM 5 O1 UNL 1 -1.676 2.023 -0.565 1.00 0.00 O +HETATM 6 O2 UNL 1 -3.244 0.721 0.342 1.00 0.00 O +HETATM 7 N1 UNL 1 -1.683 -1.493 0.220 1.00 0.00 N +HETATM 8 C5 UNL 1 2.388 0.187 -0.261 1.00 0.00 C +HETATM 9 N2 UNL 1 3.221 0.481 0.900 1.00 0.00 N +HETATM 10 H1 UNL 1 0.836 -0.786 0.875 1.00 0.00 H +HETATM 11 H2 UNL 1 0.571 0.941 0.628 1.00 0.00 H +HETATM 12 H3 UNL 1 0.408 -1.213 -1.550 1.00 0.00 H +HETATM 13 H4 UNL 1 0.188 0.508 -1.830 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.970 -0.707 -1.703 1.00 0.00 H +HETATM 15 H6 UNL 1 -3.520 1.634 0.564 1.00 0.00 H +HETATM 16 H7 UNL 1 -1.538 -2.402 -0.215 1.00 0.00 H +HETATM 17 H8 UNL 1 -2.669 -1.451 0.490 1.00 0.00 H +HETATM 18 H9 UNL 1 2.495 1.000 -0.988 1.00 0.00 H +HETATM 19 H10 UNL 1 2.755 -0.728 -0.737 1.00 0.00 H +HETATM 20 H11 UNL 1 2.887 1.335 1.347 1.00 0.00 H +HETATM 21 H12 UNL 1 3.105 -0.256 1.595 1.00 0.00 H +CONECT 1 2 8 10 11 +CONECT 2 3 12 13 +CONECT 3 4 7 14 +CONECT 4 5 5 6 +CONECT 6 15 +CONECT 7 16 17 +CONECT 8 9 18 19 +CONECT 9 20 21 +END diff --git a/structures_3d/AHLPHDHHMVZTML-BYPYZUCNSA-N.sdf b/structures_3d/AHLPHDHHMVZTML-BYPYZUCNSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6dc925e55a7148e4ab5e4f20923eef90720affbf --- /dev/null +++ b/structures_3d/AHLPHDHHMVZTML-BYPYZUCNSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 21 20 0 0 0 0 0 0 0 0999 V2000 + 0.9219 0.0235 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0494 -0.2856 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4475 -0.4292 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0790 0.8960 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6764 2.0234 -0.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2435 0.7206 0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6825 -1.4928 0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3883 0.1874 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2214 0.4813 0.9004 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8358 -0.7863 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5713 0.9407 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4078 -1.2131 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1878 0.5085 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9696 -0.7065 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5200 1.6342 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5379 -2.4017 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6691 -1.4509 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4949 0.9996 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7553 -0.7280 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8870 1.3351 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1047 -0.2558 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 3 7 1 0 + 1 8 1 0 + 8 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 6 15 1 0 + 7 16 1 0 + 7 17 1 0 + 8 18 1 0 + 8 19 1 0 + 9 20 1 0 + 9 21 1 0 +M END diff --git a/structures_3d/AHLPHDHHMVZTML-BYPYZUCNSA-N.xyz b/structures_3d/AHLPHDHHMVZTML-BYPYZUCNSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7250e3d5a55cddbc2dcf6830240ad15637d806f4 --- /dev/null +++ b/structures_3d/AHLPHDHHMVZTML-BYPYZUCNSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C 0.921923 0.023482 0.140556 +C 0.049431 -0.285642 -1.084602 +C -1.447483 -0.429233 -0.778936 +C -2.079013 0.895978 -0.327369 +O -1.676372 2.023401 -0.564960 +O -3.243541 0.720610 0.342206 +N -1.682534 -1.492782 0.220068 +C 2.388279 0.187433 -0.260981 +N 3.221436 0.481253 0.900448 +H 0.835781 -0.786335 0.875048 +H 0.571337 0.940667 0.628378 +H 0.407778 -1.213134 -1.550413 +H 0.187805 0.508467 -1.829695 +H -1.969625 -0.706503 -1.703094 +H -3.519988 1.634150 0.564435 +H -1.537947 -2.401734 -0.215466 +H -2.669079 -1.450880 0.489749 +H 2.494892 0.999612 -0.988168 +H 2.755278 -0.728045 -0.737459 +H 2.886974 1.335063 1.347024 +H 3.104668 -0.255830 1.595422 diff --git a/structures_3d/AHLPHDHHMVZTML-UHFFFAOYSA-N.pdb b/structures_3d/AHLPHDHHMVZTML-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..565197b5c7de737bb206d4fcf57545c061d5f68f --- /dev/null +++ b/structures_3d/AHLPHDHHMVZTML-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 O1 UNL 1 -2.549 1.528 0.981 1.00 0.00 O +HETATM 2 C1 UNL 1 -1.998 0.441 0.886 1.00 0.00 C +HETATM 3 O2 UNL 1 -1.752 -0.294 1.989 1.00 0.00 O +HETATM 4 C2 UNL 1 -1.547 -0.241 -0.412 1.00 0.00 C +HETATM 5 N1 UNL 1 -2.351 0.289 -1.542 1.00 0.00 N +HETATM 6 C3 UNL 1 -0.064 0.022 -0.700 1.00 0.00 C +HETATM 7 C4 UNL 1 0.873 -0.732 0.254 1.00 0.00 C +HETATM 8 C5 UNL 1 2.347 -0.596 -0.133 1.00 0.00 C +HETATM 9 N2 UNL 1 2.807 0.783 -0.023 1.00 0.00 N +HETATM 10 H1 UNL 1 -2.099 0.258 2.720 1.00 0.00 H +HETATM 11 H2 UNL 1 -1.755 -1.314 -0.338 1.00 0.00 H +HETATM 12 H3 UNL 1 -3.340 0.176 -1.316 1.00 0.00 H +HETATM 13 H4 UNL 1 -2.213 1.303 -1.575 1.00 0.00 H +HETATM 14 H5 UNL 1 0.166 -0.293 -1.726 1.00 0.00 H +HETATM 15 H6 UNL 1 0.140 1.098 -0.642 1.00 0.00 H +HETATM 16 H7 UNL 1 0.737 -0.376 1.282 1.00 0.00 H +HETATM 17 H8 UNL 1 0.612 -1.797 0.249 1.00 0.00 H +HETATM 18 H9 UNL 1 2.954 -1.229 0.525 1.00 0.00 H +HETATM 19 H10 UNL 1 2.500 -0.949 -1.158 1.00 0.00 H +HETATM 20 H11 UNL 1 2.734 1.094 0.944 1.00 0.00 H +HETATM 21 H12 UNL 1 3.797 0.829 -0.263 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 4 +CONECT 3 10 +CONECT 4 5 6 11 +CONECT 5 12 13 +CONECT 6 7 14 15 +CONECT 7 8 16 17 +CONECT 8 9 18 19 +CONECT 9 20 21 +END diff --git a/structures_3d/AHLPHDHHMVZTML-UHFFFAOYSA-N.sdf b/structures_3d/AHLPHDHHMVZTML-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fca39a393b280ef76d4f1aef9b0ab2c8ae285392 --- /dev/null +++ b/structures_3d/AHLPHDHHMVZTML-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 21 20 0 0 0 0 0 0 0 0999 V2000 + -2.5495 1.5276 0.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9976 0.4412 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7517 -0.2938 1.9886 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5471 -0.2408 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3507 0.2890 -1.5422 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0641 0.0215 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8732 -0.7321 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3473 -0.5963 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8069 0.7827 -0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0992 0.2581 2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7551 -1.3137 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3402 0.1763 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2125 1.3028 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1657 -0.2935 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1404 1.0983 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7371 -0.3759 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6121 -1.7975 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9542 -1.2285 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5001 -0.9487 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7341 1.0945 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7967 0.8289 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 3 10 1 0 + 4 11 1 0 + 5 12 1 0 + 5 13 1 0 + 6 14 1 0 + 6 15 1 0 + 7 16 1 0 + 7 17 1 0 + 8 18 1 0 + 8 19 1 0 + 9 20 1 0 + 9 21 1 0 +M END diff --git a/structures_3d/AHLPHDHHMVZTML-UHFFFAOYSA-N.xyz b/structures_3d/AHLPHDHHMVZTML-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..58eeb294c91fccd8f58ec21916b1f574352d5617 --- /dev/null +++ b/structures_3d/AHLPHDHHMVZTML-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +O -2.549458 1.527571 0.981419 +C -1.997576 0.441178 0.886292 +O -1.751668 -0.293788 1.988586 +C -1.547145 -0.240783 -0.411931 +N -2.350710 0.288963 -1.542184 +C -0.064142 0.021505 -0.699784 +C 0.873214 -0.732111 0.254073 +C 2.347283 -0.596265 -0.132737 +N 2.806900 0.782669 -0.023361 +H -2.099192 0.258140 2.720482 +H -1.755063 -1.313745 -0.337949 +H -3.340203 0.176284 -1.316355 +H -2.212524 1.302768 -1.575294 +H 0.165650 -0.293451 -1.726473 +H 0.140400 1.098346 -0.642405 +H 0.737087 -0.375907 1.281531 +H 0.612093 -1.797472 0.249010 +H 2.954224 -1.228549 0.524560 +H 2.500117 -0.948699 -1.158483 +H 2.734052 1.094471 0.944195 +H 3.796660 0.828875 -0.263193 diff --git a/structures_3d/AHSSYYYWXDKBGW-UHFFFAOYSA-N.pdb b/structures_3d/AHSSYYYWXDKBGW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d9ed5e798b8fe725a952c10634be387efc21dd80 --- /dev/null +++ b/structures_3d/AHSSYYYWXDKBGW-UHFFFAOYSA-N.pdb @@ -0,0 +1,169 @@ +HETATM 1 C1 UNL 1 -5.822 -4.402 0.926 1.00 0.00 C +HETATM 2 C2 UNL 1 -7.173 -4.252 0.629 1.00 0.00 C +HETATM 3 N1 UNL 1 -7.577 -4.008 -0.639 1.00 0.00 N1+ +HETATM 4 C3 UNL 1 -6.679 -3.992 -1.651 1.00 0.00 C +HETATM 5 C4 UNL 1 -5.316 -4.132 -1.396 1.00 0.00 C +HETATM 6 C5 UNL 1 -4.867 -4.322 -0.089 1.00 0.00 C +HETATM 7 C6 UNL 1 -3.439 -4.331 0.275 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.419 -4.640 -0.543 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.002 -4.532 -0.147 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.083 -5.493 -0.589 1.00 0.00 C +HETATM 11 C10 UNL 1 1.280 -5.377 -0.282 1.00 0.00 C +HETATM 12 C11 UNL 1 1.751 -4.286 0.455 1.00 0.00 C +HETATM 13 C12 UNL 1 0.835 -3.328 0.903 1.00 0.00 C +HETATM 14 C13 UNL 1 -0.527 -3.446 0.601 1.00 0.00 C +HETATM 15 C14 UNL 1 3.175 -4.106 0.773 1.00 0.00 C +HETATM 16 C15 UNL 1 4.097 -3.945 -0.193 1.00 0.00 C +HETATM 17 C16 UNL 1 5.518 -3.625 0.018 1.00 0.00 C +HETATM 18 C17 UNL 1 5.978 -2.957 1.152 1.00 0.00 C +HETATM 19 C18 UNL 1 7.305 -2.539 1.224 1.00 0.00 C +HETATM 20 N2 UNL 1 8.155 -2.751 0.192 1.00 0.00 N1+ +HETATM 21 C19 UNL 1 7.755 -3.464 -0.887 1.00 0.00 C +HETATM 22 C20 UNL 1 6.435 -3.898 -0.997 1.00 0.00 C +HETATM 23 C21 UNL 1 9.515 -2.143 0.231 1.00 0.00 C +HETATM 24 C22 UNL 1 9.424 -0.634 0.107 1.00 0.00 C +HETATM 25 C23 UNL 1 8.762 -0.034 -0.977 1.00 0.00 C +HETATM 26 C24 UNL 1 8.649 1.359 -1.072 1.00 0.00 C +HETATM 27 C25 UNL 1 9.199 2.194 -0.083 1.00 0.00 C +HETATM 28 C26 UNL 1 9.899 1.596 0.976 1.00 0.00 C +HETATM 29 C27 UNL 1 10.012 0.201 1.067 1.00 0.00 C +HETATM 30 C28 UNL 1 9.032 3.701 -0.156 1.00 0.00 C +HETATM 31 N3 UNL 1 7.585 4.059 -0.148 1.00 0.00 N1+ +HETATM 32 C29 UNL 1 7.002 4.576 -1.254 1.00 0.00 C +HETATM 33 C30 UNL 1 5.623 4.775 -1.303 1.00 0.00 C +HETATM 34 C31 UNL 1 4.828 4.458 -0.200 1.00 0.00 C +HETATM 35 C32 UNL 1 3.361 4.516 -0.323 1.00 0.00 C +HETATM 36 C33 UNL 1 2.500 4.636 0.701 1.00 0.00 C +HETATM 37 C34 UNL 1 1.035 4.563 0.557 1.00 0.00 C +HETATM 38 C35 UNL 1 0.225 5.353 1.381 1.00 0.00 C +HETATM 39 C36 UNL 1 -1.171 5.227 1.354 1.00 0.00 C +HETATM 40 C37 UNL 1 -1.789 4.301 0.507 1.00 0.00 C +HETATM 41 C38 UNL 1 -3.250 4.116 0.587 1.00 0.00 C +HETATM 42 C39 UNL 1 -4.025 3.762 -0.451 1.00 0.00 C +HETATM 43 C40 UNL 1 -5.469 3.477 -0.361 1.00 0.00 C +HETATM 44 C41 UNL 1 -6.043 2.895 0.769 1.00 0.00 C +HETATM 45 C42 UNL 1 -7.381 2.518 0.749 1.00 0.00 C +HETATM 46 N4 UNL 1 -8.135 2.683 -0.363 1.00 0.00 N1+ +HETATM 47 C43 UNL 1 -9.521 2.136 -0.401 1.00 0.00 C +HETATM 48 C44 UNL 1 -9.468 0.627 -0.551 1.00 0.00 C +HETATM 49 C45 UNL 1 -9.688 -0.214 0.550 1.00 0.00 C +HETATM 50 C46 UNL 1 -9.563 -1.606 0.427 1.00 0.00 C +HETATM 51 C47 UNL 1 -9.220 -2.193 -0.801 1.00 0.00 C +HETATM 52 C48 UNL 1 -9.006 -3.691 -0.916 1.00 0.00 C +HETATM 53 C49 UNL 1 -9.037 -1.353 -1.909 1.00 0.00 C +HETATM 54 C50 UNL 1 -9.155 0.038 -1.785 1.00 0.00 C +HETATM 55 C51 UNL 1 -7.618 3.297 -1.452 1.00 0.00 C +HETATM 56 C52 UNL 1 -6.282 3.691 -1.475 1.00 0.00 C +HETATM 57 C53 UNL 1 -0.977 3.500 -0.308 1.00 0.00 C +HETATM 58 C54 UNL 1 0.418 3.631 -0.286 1.00 0.00 C +HETATM 59 C55 UNL 1 5.465 3.988 0.948 1.00 0.00 C +HETATM 60 C56 UNL 1 6.846 3.815 0.958 1.00 0.00 C +HETATM 61 H1 UNL 1 -5.522 -4.566 1.959 1.00 0.00 H +HETATM 62 H2 UNL 1 -7.934 -4.297 1.401 1.00 0.00 H +HETATM 63 H3 UNL 1 -7.051 -3.826 -2.660 1.00 0.00 H +HETATM 64 H4 UNL 1 -4.616 -4.058 -2.228 1.00 0.00 H +HETATM 65 H5 UNL 1 -3.222 -4.047 1.306 1.00 0.00 H +HETATM 66 H6 UNL 1 -2.585 -4.984 -1.562 1.00 0.00 H +HETATM 67 H7 UNL 1 -0.419 -6.353 -1.167 1.00 0.00 H +HETATM 68 H8 UNL 1 1.966 -6.148 -0.629 1.00 0.00 H +HETATM 69 H9 UNL 1 1.174 -2.468 1.477 1.00 0.00 H +HETATM 70 H10 UNL 1 -1.204 -2.662 0.932 1.00 0.00 H +HETATM 71 H11 UNL 1 3.410 -4.052 1.832 1.00 0.00 H +HETATM 72 H12 UNL 1 3.782 -4.015 -1.235 1.00 0.00 H +HETATM 73 H13 UNL 1 5.310 -2.717 1.977 1.00 0.00 H +HETATM 74 H14 UNL 1 7.685 -1.995 2.085 1.00 0.00 H +HETATM 75 H15 UNL 1 8.482 -3.646 -1.674 1.00 0.00 H +HETATM 76 H16 UNL 1 6.129 -4.433 -1.895 1.00 0.00 H +HETATM 77 H17 UNL 1 9.970 -2.454 1.180 1.00 0.00 H +HETATM 78 H18 UNL 1 10.116 -2.548 -0.588 1.00 0.00 H +HETATM 79 H19 UNL 1 8.321 -0.637 -1.773 1.00 0.00 H +HETATM 80 H20 UNL 1 8.126 1.776 -1.935 1.00 0.00 H +HETATM 81 H21 UNL 1 10.378 2.208 1.742 1.00 0.00 H +HETATM 82 H22 UNL 1 10.574 -0.219 1.902 1.00 0.00 H +HETATM 83 H23 UNL 1 9.482 4.205 0.705 1.00 0.00 H +HETATM 84 H24 UNL 1 9.497 4.091 -1.066 1.00 0.00 H +HETATM 85 H25 UNL 1 7.637 4.798 -2.110 1.00 0.00 H +HETATM 86 H26 UNL 1 5.172 5.162 -2.218 1.00 0.00 H +HETATM 87 H27 UNL 1 2.973 4.427 -1.335 1.00 0.00 H +HETATM 88 H28 UNL 1 2.845 4.777 1.722 1.00 0.00 H +HETATM 89 H29 UNL 1 0.670 6.075 2.063 1.00 0.00 H +HETATM 90 H30 UNL 1 -1.763 5.859 2.012 1.00 0.00 H +HETATM 91 H31 UNL 1 -3.671 4.272 1.578 1.00 0.00 H +HETATM 92 H32 UNL 1 -3.593 3.673 -1.447 1.00 0.00 H +HETATM 93 H33 UNL 1 -5.453 2.694 1.662 1.00 0.00 H +HETATM 94 H34 UNL 1 -7.849 2.051 1.612 1.00 0.00 H +HETATM 95 H35 UNL 1 -10.017 2.442 0.527 1.00 0.00 H +HETATM 96 H36 UNL 1 -10.064 2.596 -1.234 1.00 0.00 H +HETATM 97 H37 UNL 1 -9.959 0.198 1.525 1.00 0.00 H +HETATM 98 H38 UNL 1 -9.754 -2.219 1.306 1.00 0.00 H +HETATM 99 H39 UNL 1 -9.625 -4.246 -0.201 1.00 0.00 H +HETATM 100 H40 UNL 1 -9.253 -4.058 -1.920 1.00 0.00 H +HETATM 101 H41 UNL 1 -8.804 -1.765 -2.890 1.00 0.00 H +HETATM 102 H42 UNL 1 -9.011 0.650 -2.675 1.00 0.00 H +HETATM 103 H43 UNL 1 -8.268 3.443 -2.312 1.00 0.00 H +HETATM 104 H44 UNL 1 -5.884 4.159 -2.375 1.00 0.00 H +HETATM 105 H45 UNL 1 -1.413 2.739 -0.951 1.00 0.00 H +HETATM 106 H46 UNL 1 1.011 2.969 -0.914 1.00 0.00 H +HETATM 107 H47 UNL 1 4.900 3.722 1.837 1.00 0.00 H +HETATM 108 H48 UNL 1 7.365 3.435 1.833 1.00 0.00 H +CONECT 1 2 6 6 61 +CONECT 2 3 3 62 +CONECT 3 4 52 +CONECT 4 5 5 63 +CONECT 5 6 64 +CONECT 6 7 +CONECT 7 8 8 65 +CONECT 8 9 66 +CONECT 9 10 14 14 +CONECT 10 11 11 67 +CONECT 11 12 68 +CONECT 12 13 13 15 +CONECT 13 14 69 +CONECT 14 70 +CONECT 15 16 16 71 +CONECT 16 17 72 +CONECT 17 18 18 22 +CONECT 18 19 73 +CONECT 19 20 20 74 +CONECT 20 21 23 +CONECT 21 22 22 75 +CONECT 22 76 +CONECT 23 24 77 78 +CONECT 24 25 29 29 +CONECT 25 26 26 79 +CONECT 26 27 80 +CONECT 27 28 28 30 +CONECT 28 29 81 +CONECT 29 82 +CONECT 30 31 83 84 +CONECT 31 32 32 60 +CONECT 32 33 85 +CONECT 33 34 34 86 +CONECT 34 35 59 +CONECT 35 36 36 87 +CONECT 36 37 88 +CONECT 37 38 58 58 +CONECT 38 39 39 89 +CONECT 39 40 90 +CONECT 40 41 57 57 +CONECT 41 42 42 91 +CONECT 42 43 92 +CONECT 43 44 44 56 +CONECT 44 45 93 +CONECT 45 46 46 94 +CONECT 46 47 55 +CONECT 47 48 95 96 +CONECT 48 49 54 54 +CONECT 49 50 50 97 +CONECT 50 51 98 +CONECT 51 52 53 53 +CONECT 52 99 100 +CONECT 53 54 101 +CONECT 54 102 +CONECT 55 56 56 103 +CONECT 56 104 +CONECT 57 58 105 +CONECT 58 106 +CONECT 59 60 60 107 +CONECT 60 108 +END diff --git a/structures_3d/AHSSYYYWXDKBGW-UHFFFAOYSA-N.sdf b/structures_3d/AHSSYYYWXDKBGW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3495fcf7390b958a0db1e08b45719563950f00c2 --- /dev/null +++ b/structures_3d/AHSSYYYWXDKBGW-UHFFFAOYSA-N.sdf @@ -0,0 +1,230 @@ + + RDKit 3D + +108116 0 0 0 0 0 0 0 0999 V2000 + -5.8225 -4.4017 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1733 -4.2522 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5771 -4.0079 -0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6787 -3.9923 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3161 -4.1319 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8675 -4.3224 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4394 -4.3313 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4187 -4.6403 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0024 -4.5325 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0832 -5.4932 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2799 -5.3766 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7512 -4.2864 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8351 -3.3276 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5275 -3.4458 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1746 -4.1062 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0965 -3.9455 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5175 -3.6255 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9782 -2.9572 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3050 -2.5391 1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1551 -2.7507 0.1916 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7554 -3.4642 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4353 -3.8978 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5153 -2.1425 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4238 -0.6335 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7624 -0.0339 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6495 1.3586 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1986 2.1938 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8987 1.5964 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0122 0.2011 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0321 3.7005 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5847 4.0591 -0.1478 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0023 4.5765 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6227 4.7750 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8283 4.4577 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3612 4.5157 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4998 4.6361 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0350 4.5625 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2252 5.3531 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1710 5.2273 1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7886 4.3009 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2496 4.1159 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0253 3.7623 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4687 3.4772 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0435 2.8947 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3812 2.5175 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1351 2.6825 -0.3633 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5211 2.1361 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4683 0.6266 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6879 -0.2145 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5631 -1.6057 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2202 -2.1927 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0063 -3.6914 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0366 -1.3527 -1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1549 0.0380 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6183 3.2975 -1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2822 3.6910 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9772 3.5000 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4182 3.6309 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4653 3.9875 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8458 3.8152 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5219 -4.5658 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9340 -4.2970 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0510 -3.8264 -2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6162 -4.0575 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2223 -4.0468 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5846 -4.9843 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4190 -6.3526 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9661 -6.1475 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1740 -2.4680 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2040 -2.6624 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4097 -4.0519 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7818 -4.0150 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3095 -2.7174 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6855 -1.9945 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4820 -3.6458 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1294 -4.4329 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9701 -2.4539 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1165 -2.5479 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3211 -0.6373 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1263 1.7757 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3778 2.2081 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5744 -0.2189 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4819 4.2050 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4972 4.0907 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6367 4.7981 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1715 5.1617 -2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9729 4.4269 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8452 4.7768 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6703 6.0746 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7628 5.8591 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6712 4.2722 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5932 3.6725 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4527 2.6941 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8486 2.0508 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0166 2.4424 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0644 2.5961 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9589 0.1976 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7544 -2.2189 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6247 -4.2464 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2535 -4.0579 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8041 -1.7648 -2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0113 0.6498 -2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2675 3.4433 -2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8843 4.1587 -2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4134 2.7389 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0107 2.9692 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8999 3.7222 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3650 3.4353 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 20 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 27 30 1 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 1 0 + 41 42 2 0 + 42 43 1 0 + 43 44 2 0 + 44 45 1 0 + 45 46 2 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 1 0 + 51 53 2 0 + 53 54 1 0 + 46 55 1 0 + 55 56 2 0 + 40 57 2 0 + 57 58 1 0 + 34 59 1 0 + 59 60 2 0 + 6 1 2 0 + 14 9 2 0 + 22 17 1 0 + 29 24 2 0 + 60 31 1 0 + 52 3 1 0 + 58 37 2 0 + 56 43 1 0 + 54 48 2 0 + 1 61 1 0 + 2 62 1 0 + 4 63 1 0 + 5 64 1 0 + 7 65 1 0 + 8 66 1 0 + 10 67 1 0 + 11 68 1 0 + 13 69 1 0 + 14 70 1 0 + 15 71 1 0 + 16 72 1 0 + 18 73 1 0 + 19 74 1 0 + 21 75 1 0 + 22 76 1 0 + 23 77 1 0 + 23 78 1 0 + 25 79 1 0 + 26 80 1 0 + 28 81 1 0 + 29 82 1 0 + 30 83 1 0 + 30 84 1 0 + 32 85 1 0 + 33 86 1 0 + 35 87 1 0 + 36 88 1 0 + 38 89 1 0 + 39 90 1 0 + 41 91 1 0 + 42 92 1 0 + 44 93 1 0 + 45 94 1 0 + 47 95 1 0 + 47 96 1 0 + 49 97 1 0 + 50 98 1 0 + 52 99 1 0 + 52100 1 0 + 53101 1 0 + 54102 1 0 + 55103 1 0 + 56104 1 0 + 57105 1 0 + 58106 1 0 + 59107 1 0 + 60108 1 0 +M CHG 4 3 1 20 1 31 1 46 1 +M END diff --git a/structures_3d/AHSSYYYWXDKBGW-UHFFFAOYSA-N.xyz b/structures_3d/AHSSYYYWXDKBGW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..503475755709b6308c24e1739dbd8b261933443f --- /dev/null +++ b/structures_3d/AHSSYYYWXDKBGW-UHFFFAOYSA-N.xyz @@ -0,0 +1,110 @@ +108 + +C -5.822485 -4.401670 0.926323 +C -7.173334 -4.252213 0.628674 +N -7.577112 -4.007868 -0.639044 +C -6.678748 -3.992259 -1.651258 +C -5.316138 -4.131947 -1.396104 +C -4.867498 -4.322402 -0.088902 +C -3.439420 -4.331306 0.275487 +C -2.418667 -4.640268 -0.543018 +C -1.002412 -4.532500 -0.147393 +C -0.083176 -5.493221 -0.588990 +C 1.279880 -5.376635 -0.282409 +C 1.751234 -4.286424 0.455076 +C 0.835125 -3.327577 0.903470 +C -0.527455 -3.445766 0.600838 +C 3.174608 -4.106214 0.772500 +C 4.096505 -3.945495 -0.193469 +C 5.517512 -3.625487 0.018363 +C 5.978154 -2.957214 1.152417 +C 7.304956 -2.539138 1.223648 +N 8.155072 -2.750665 0.191646 +C 7.755443 -3.464199 -0.886785 +C 6.435350 -3.897840 -0.997339 +C 9.515329 -2.142504 0.230716 +C 9.423795 -0.633515 0.106832 +C 8.762446 -0.033855 -0.977270 +C 8.649471 1.358631 -1.071918 +C 9.198559 2.193809 -0.083408 +C 9.898697 1.596435 0.975582 +C 10.012205 0.201086 1.067189 +C 9.032100 3.700523 -0.155676 +N 7.584710 4.059078 -0.147803 +C 7.002347 4.576498 -1.254461 +C 5.622683 4.775045 -1.303404 +C 4.828281 4.457696 -0.199752 +C 3.361237 4.515746 -0.322676 +C 2.499770 4.636062 0.700926 +C 1.034965 4.562534 0.557282 +C 0.225232 5.353110 1.380960 +C -1.170998 5.227315 1.353604 +C -1.788603 4.300863 0.506556 +C -3.249618 4.115943 0.587319 +C -4.025337 3.762340 -0.450671 +C -5.468742 3.477182 -0.361231 +C -6.043489 2.894696 0.769089 +C -7.381229 2.517534 0.749269 +N -8.135142 2.682530 -0.363323 +C -9.521123 2.136052 -0.401158 +C -9.468323 0.626585 -0.551331 +C -9.687890 -0.214491 0.550151 +C -9.563100 -1.605655 0.427017 +C -9.220157 -2.192678 -0.801037 +C -9.006313 -3.691439 -0.915865 +C -9.036632 -1.352652 -1.908804 +C -9.154949 0.038006 -1.785014 +C -7.618303 3.297489 -1.452163 +C -6.282207 3.690995 -1.475325 +C -0.977174 3.500035 -0.307596 +C 0.418162 3.630933 -0.285907 +C 5.465347 3.987514 0.947520 +C 6.845826 3.815161 0.958474 +H -5.521901 -4.565815 1.959282 +H -7.934045 -4.296967 1.401082 +H -7.051003 -3.826419 -2.659837 +H -4.616169 -4.057527 -2.227703 +H -3.222286 -4.046808 1.306461 +H -2.584650 -4.984335 -1.561918 +H -0.419006 -6.352595 -1.167234 +H 1.966078 -6.147548 -0.629212 +H 1.174047 -2.468027 1.477166 +H -1.204013 -2.662440 0.932125 +H 3.409685 -4.051893 1.832441 +H 3.781849 -4.014951 -1.235117 +H 5.309526 -2.717365 1.977474 +H 7.685484 -1.994517 2.085145 +H 8.481995 -3.645813 -1.674289 +H 6.129398 -4.432918 -1.895417 +H 9.970055 -2.453912 1.179629 +H 10.116467 -2.547929 -0.588312 +H 8.321083 -0.637321 -1.772982 +H 8.126348 1.775715 -1.934551 +H 10.377813 2.208080 1.742188 +H 10.574400 -0.218865 1.901785 +H 9.481859 4.204961 0.705491 +H 9.497195 4.090660 -1.066082 +H 7.636718 4.798055 -2.110015 +H 5.171513 5.161683 -2.218417 +H 2.972859 4.426882 -1.334754 +H 2.845212 4.776797 1.721653 +H 0.670307 6.074563 2.063118 +H -1.762827 5.859063 2.012223 +H -3.671248 4.272162 1.578130 +H -3.593167 3.672521 -1.446910 +H -5.452697 2.694142 1.661550 +H -7.848598 2.050787 1.612072 +H -10.016551 2.442354 0.527176 +H -10.064387 2.596108 -1.234138 +H -9.958940 0.197622 1.524977 +H -9.754388 -2.218870 1.306452 +H -9.624718 -4.246383 -0.201121 +H -9.253465 -4.057931 -1.919811 +H -8.804091 -1.764754 -2.889760 +H -9.011313 0.649771 -2.675213 +H -8.267522 3.443307 -2.312292 +H -5.884254 4.158715 -2.375343 +H -1.413431 2.738879 -0.951214 +H 1.010745 2.969224 -0.913987 +H 4.899855 3.722239 1.836754 +H 7.364955 3.435283 1.833183 diff --git a/structures_3d/AHVKNFWUYLJTPW-UHFFFAOYSA-J.pdb b/structures_3d/AHVKNFWUYLJTPW-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a7a8ae46af6bbdd20ccbe778f239d778c08dacb0 --- /dev/null +++ b/structures_3d/AHVKNFWUYLJTPW-UHFFFAOYSA-J.pdb @@ -0,0 +1,182 @@ +HETATM 1 NA1 UNL 1 5.786 -2.042 6.258 1.00 0.00 NA +HETATM 2 O1 UNL 1 4.712 -0.508 7.061 1.00 0.00 O +HETATM 3 S1 UNL 1 5.616 0.906 6.792 1.00 0.00 S +HETATM 4 O2 UNL 1 5.157 2.028 7.651 1.00 0.00 O +HETATM 5 O3 UNL 1 7.036 0.560 7.122 1.00 0.00 O +HETATM 6 C1 UNL 1 5.446 1.297 5.053 1.00 0.00 C +HETATM 7 C2 UNL 1 4.002 1.514 4.734 1.00 0.00 C +HETATM 8 C3 UNL 1 3.837 1.850 3.256 1.00 0.00 C +HETATM 9 O4 UNL 1 4.338 0.771 2.528 1.00 0.00 O +HETATM 10 C4 UNL 1 4.374 0.672 1.145 1.00 0.00 C +HETATM 11 C5 UNL 1 3.364 0.121 0.390 1.00 0.00 C +HETATM 12 C6 UNL 1 2.259 -0.330 1.314 1.00 0.00 C +HETATM 13 N1 UNL 1 1.055 0.357 0.893 1.00 0.00 N +HETATM 14 C7 UNL 1 -0.019 0.794 1.717 1.00 0.00 C +HETATM 15 O5 UNL 1 0.115 1.153 2.913 1.00 0.00 O +HETATM 16 N2 UNL 1 -1.223 0.736 0.926 1.00 0.00 N +HETATM 17 C8 UNL 1 -0.803 0.621 -0.455 1.00 0.00 C +HETATM 18 C9 UNL 1 0.680 0.743 -0.458 1.00 0.00 C +HETATM 19 N3 UNL 1 1.090 -0.283 -1.395 1.00 0.00 N +HETATM 20 C10 UNL 1 2.439 -0.524 -1.939 1.00 0.00 C +HETATM 21 C11 UNL 1 3.413 0.029 -0.991 1.00 0.00 C +HETATM 22 C12 UNL 1 4.528 0.513 -1.639 1.00 0.00 C +HETATM 23 C13 UNL 1 5.559 1.075 -0.875 1.00 0.00 C +HETATM 24 C14 UNL 1 5.488 1.155 0.499 1.00 0.00 C +HETATM 25 C15 UNL 1 6.517 1.713 1.246 1.00 0.00 C +HETATM 26 C16 UNL 1 7.648 2.206 0.628 1.00 0.00 C +HETATM 27 C17 UNL 1 7.738 2.134 -0.746 1.00 0.00 C +HETATM 28 C18 UNL 1 6.705 1.577 -1.465 1.00 0.00 C +HETATM 29 O6 UNL 1 4.724 0.495 -2.998 1.00 0.00 O +HETATM 30 C19 UNL 1 5.325 -0.439 -3.811 1.00 0.00 C +HETATM 31 C20 UNL 1 4.760 -1.811 -3.844 1.00 0.00 C +HETATM 32 C21 UNL 1 5.465 -2.781 -4.750 1.00 0.00 C +HETATM 33 S2 UNL 1 5.496 -2.322 -6.441 1.00 0.00 S +HETATM 34 O7 UNL 1 4.126 -2.170 -7.036 1.00 0.00 O +HETATM 35 O8 UNL 1 6.218 -1.034 -6.713 1.00 0.00 O +HETATM 36 O9 UNL 1 6.311 -3.493 -7.367 1.00 0.00 O +HETATM 37 NA2 UNL 1 8.180 -2.851 -7.837 1.00 0.00 NA +HETATM 38 C22 UNL 1 -0.025 -1.092 -1.748 1.00 0.00 C +HETATM 39 O10 UNL 1 -0.135 -1.934 -2.692 1.00 0.00 O +HETATM 40 N4 UNL 1 -1.059 -0.772 -0.801 1.00 0.00 N +HETATM 41 C23 UNL 1 -2.077 -1.706 -0.366 1.00 0.00 C +HETATM 42 C24 UNL 1 -3.365 -1.033 -0.075 1.00 0.00 C +HETATM 43 C25 UNL 1 -3.590 0.123 0.689 1.00 0.00 C +HETATM 44 C26 UNL 1 -2.531 0.782 1.486 1.00 0.00 C +HETATM 45 C27 UNL 1 -4.840 0.672 0.831 1.00 0.00 C +HETATM 46 O11 UNL 1 -5.157 1.797 1.536 1.00 0.00 O +HETATM 47 C28 UNL 1 -5.300 3.105 1.080 1.00 0.00 C +HETATM 48 C29 UNL 1 -4.158 3.775 0.427 1.00 0.00 C +HETATM 49 C30 UNL 1 -4.431 5.174 -0.090 1.00 0.00 C +HETATM 50 S3 UNL 1 -4.922 6.301 1.172 1.00 0.00 S +HETATM 51 O12 UNL 1 -3.912 6.438 2.252 1.00 0.00 O +HETATM 52 O13 UNL 1 -6.277 5.853 1.698 1.00 0.00 O +HETATM 53 O14 UNL 1 -5.155 7.797 0.419 1.00 0.00 O +HETATM 54 NA3 UNL 1 -3.741 8.134 -1.010 1.00 0.00 NA +HETATM 55 C31 UNL 1 -5.895 0.016 0.180 1.00 0.00 C +HETATM 56 C32 UNL 1 -5.657 -1.137 -0.575 1.00 0.00 C +HETATM 57 C33 UNL 1 -4.407 -1.679 -0.717 1.00 0.00 C +HETATM 58 O15 UNL 1 -4.095 -2.812 -1.439 1.00 0.00 O +HETATM 59 C34 UNL 1 -4.041 -4.058 -0.790 1.00 0.00 C +HETATM 60 C35 UNL 1 -5.286 -4.539 -0.133 1.00 0.00 C +HETATM 61 C36 UNL 1 -4.993 -5.895 0.539 1.00 0.00 C +HETATM 62 S4 UNL 1 -6.475 -6.449 1.313 1.00 0.00 S +HETATM 63 O16 UNL 1 -7.528 -6.555 0.226 1.00 0.00 O +HETATM 64 O17 UNL 1 -6.910 -5.431 2.325 1.00 0.00 O +HETATM 65 O18 UNL 1 -6.218 -7.932 2.069 1.00 0.00 O +HETATM 66 NA4 UNL 1 -4.223 -8.392 1.955 1.00 0.00 NA +HETATM 67 C37 UNL 1 -6.716 -1.748 -1.211 1.00 0.00 C +HETATM 68 C38 UNL 1 -8.016 -1.283 -1.140 1.00 0.00 C +HETATM 69 C39 UNL 1 -8.251 -0.156 -0.398 1.00 0.00 C +HETATM 70 C40 UNL 1 -7.190 0.477 0.251 1.00 0.00 C +HETATM 71 C41 UNL 1 1.081 2.126 -0.832 1.00 0.00 C +HETATM 72 C42 UNL 1 -1.514 1.531 -1.397 1.00 0.00 C +HETATM 73 H1 UNL 1 5.847 0.440 4.470 1.00 0.00 H +HETATM 74 H2 UNL 1 6.079 2.162 4.860 1.00 0.00 H +HETATM 75 H3 UNL 1 3.609 2.333 5.388 1.00 0.00 H +HETATM 76 H4 UNL 1 3.422 0.614 4.991 1.00 0.00 H +HETATM 77 H5 UNL 1 2.765 2.076 3.094 1.00 0.00 H +HETATM 78 H6 UNL 1 4.367 2.805 3.028 1.00 0.00 H +HETATM 79 H7 UNL 1 2.088 -1.434 1.128 1.00 0.00 H +HETATM 80 H8 UNL 1 2.537 -0.183 2.353 1.00 0.00 H +HETATM 81 H9 UNL 1 2.448 -0.081 -2.933 1.00 0.00 H +HETATM 82 H10 UNL 1 2.620 -1.642 -1.939 1.00 0.00 H +HETATM 83 H11 UNL 1 6.453 1.772 2.322 1.00 0.00 H +HETATM 84 H12 UNL 1 8.429 2.633 1.244 1.00 0.00 H +HETATM 85 H13 UNL 1 8.619 2.520 -1.201 1.00 0.00 H +HETATM 86 H14 UNL 1 6.831 1.549 -2.542 1.00 0.00 H +HETATM 87 H15 UNL 1 6.426 -0.532 -3.656 1.00 0.00 H +HETATM 88 H16 UNL 1 5.233 -0.033 -4.867 1.00 0.00 H +HETATM 89 H17 UNL 1 4.742 -2.262 -2.840 1.00 0.00 H +HETATM 90 H18 UNL 1 3.687 -1.801 -4.200 1.00 0.00 H +HETATM 91 H19 UNL 1 4.898 -3.738 -4.682 1.00 0.00 H +HETATM 92 H20 UNL 1 6.489 -2.993 -4.424 1.00 0.00 H +HETATM 93 H21 UNL 1 -2.205 -2.412 -1.223 1.00 0.00 H +HETATM 94 H22 UNL 1 -1.678 -2.277 0.481 1.00 0.00 H +HETATM 95 H23 UNL 1 -2.471 0.179 2.466 1.00 0.00 H +HETATM 96 H24 UNL 1 -2.755 1.787 1.838 1.00 0.00 H +HETATM 97 H25 UNL 1 -6.213 3.262 0.431 1.00 0.00 H +HETATM 98 H26 UNL 1 -5.551 3.724 2.010 1.00 0.00 H +HETATM 99 H27 UNL 1 -3.803 3.173 -0.409 1.00 0.00 H +HETATM 100 H28 UNL 1 -3.290 3.891 1.154 1.00 0.00 H +HETATM 101 H29 UNL 1 -3.453 5.511 -0.530 1.00 0.00 H +HETATM 102 H30 UNL 1 -5.198 5.080 -0.863 1.00 0.00 H +HETATM 103 H31 UNL 1 -3.725 -4.799 -1.566 1.00 0.00 H +HETATM 104 H32 UNL 1 -3.246 -4.089 0.022 1.00 0.00 H +HETATM 105 H33 UNL 1 -5.696 -3.876 0.647 1.00 0.00 H +HETATM 106 H34 UNL 1 -6.103 -4.692 -0.889 1.00 0.00 H +HETATM 107 H35 UNL 1 -4.237 -5.770 1.333 1.00 0.00 H +HETATM 108 H36 UNL 1 -4.597 -6.616 -0.201 1.00 0.00 H +HETATM 109 H37 UNL 1 -6.563 -2.625 -1.822 1.00 0.00 H +HETATM 110 H38 UNL 1 -8.838 -1.779 -1.648 1.00 0.00 H +HETATM 111 H39 UNL 1 -9.261 0.202 -0.343 1.00 0.00 H +HETATM 112 H40 UNL 1 -7.448 1.341 0.819 1.00 0.00 H +HETATM 113 H41 UNL 1 0.342 2.836 -0.406 1.00 0.00 H +HETATM 114 H42 UNL 1 1.031 2.220 -1.933 1.00 0.00 H +HETATM 115 H43 UNL 1 2.062 2.440 -0.418 1.00 0.00 H +HETATM 116 H44 UNL 1 -2.560 1.170 -1.511 1.00 0.00 H +HETATM 117 H45 UNL 1 -1.015 1.427 -2.386 1.00 0.00 H +HETATM 118 H46 UNL 1 -1.572 2.560 -1.045 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 5 +CONECT 3 6 +CONECT 6 7 73 74 +CONECT 7 8 75 76 +CONECT 8 9 77 78 +CONECT 9 10 +CONECT 10 11 11 24 +CONECT 11 12 21 +CONECT 12 13 79 80 +CONECT 13 14 18 +CONECT 14 15 15 16 +CONECT 16 17 44 +CONECT 17 18 40 72 +CONECT 18 19 71 +CONECT 19 20 38 +CONECT 20 21 81 82 +CONECT 21 22 22 +CONECT 22 23 29 +CONECT 23 24 28 28 +CONECT 24 25 25 +CONECT 25 26 83 +CONECT 26 27 27 84 +CONECT 27 28 85 +CONECT 28 86 +CONECT 29 30 +CONECT 30 31 87 88 +CONECT 31 32 89 90 +CONECT 32 33 91 92 +CONECT 33 34 34 35 35 +CONECT 33 36 +CONECT 36 37 +CONECT 38 39 39 40 +CONECT 40 41 +CONECT 41 42 93 94 +CONECT 42 43 57 57 +CONECT 43 44 45 45 +CONECT 44 95 96 +CONECT 45 46 55 +CONECT 46 47 +CONECT 47 48 97 98 +CONECT 48 49 99 100 +CONECT 49 50 101 102 +CONECT 50 51 51 52 52 +CONECT 50 53 +CONECT 53 54 +CONECT 55 56 70 70 +CONECT 56 57 67 67 +CONECT 57 58 +CONECT 58 59 +CONECT 59 60 103 104 +CONECT 60 61 105 106 +CONECT 61 62 107 108 +CONECT 62 63 63 64 64 +CONECT 62 65 +CONECT 65 66 +CONECT 67 68 109 +CONECT 68 69 69 110 +CONECT 69 70 111 +CONECT 70 112 +CONECT 71 113 114 115 +CONECT 72 116 117 118 +END diff --git a/structures_3d/AHVKNFWUYLJTPW-UHFFFAOYSA-J.sdf b/structures_3d/AHVKNFWUYLJTPW-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d90e8f7ffb65b44fcc3edb9eee4b2ecf2ebf1fc0 --- /dev/null +++ b/structures_3d/AHVKNFWUYLJTPW-UHFFFAOYSA-J.sdf @@ -0,0 +1,248 @@ + + RDKit 3D + +118125 0 0 0 0 0 0 0 0999 V2000 + 5.7858 -2.0420 6.2585 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7125 -0.5079 7.0607 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6164 0.9059 6.7916 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1571 2.0281 7.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0357 0.5597 7.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4459 1.2965 5.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0018 1.5143 4.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8370 1.8499 3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3378 0.7710 2.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3738 0.6717 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3636 0.1208 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2588 -0.3303 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0553 0.3572 0.8926 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0188 0.7938 1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1149 1.1530 2.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2227 0.7359 0.9257 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8031 0.6209 -0.4550 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6798 0.7431 -0.4579 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0905 -0.2834 -1.3948 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4387 -0.5236 -1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4133 0.0288 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5279 0.5127 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5595 1.0747 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4878 1.1550 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5173 1.7133 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6479 2.2061 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7377 2.1345 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7046 1.5769 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7237 0.4946 -2.9982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3253 -0.4389 -3.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7601 -1.8105 -3.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4650 -2.7811 -4.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4959 -2.3219 -6.4408 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1262 -2.1697 -7.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2185 -1.0344 -6.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3115 -3.4935 -7.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1802 -2.8512 -7.8372 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -0.0249 -1.0919 -1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1350 -1.9339 -2.6916 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0589 -0.7722 -0.8010 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0767 -1.7059 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3649 -1.0331 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5899 0.1229 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5308 0.7819 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8404 0.6717 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1573 1.7973 1.5356 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3003 3.1047 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1578 3.7750 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4312 5.1744 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9222 6.3014 1.1716 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9121 6.4378 2.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2775 5.8533 1.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1552 7.7971 0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7409 8.1345 -1.0095 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -5.8953 0.0163 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6569 -1.1372 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4068 -1.6794 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0947 -2.8119 -1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0412 -4.0577 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2858 -4.5390 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9925 -5.8952 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4753 -6.4488 1.3131 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5276 -6.5553 0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9104 -5.4314 2.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2181 -7.9318 2.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2225 -8.3924 1.9550 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -6.7156 -1.7478 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0158 -1.2835 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2515 -0.1558 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1904 0.4770 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0809 2.1263 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5136 1.5309 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8469 0.4398 4.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0790 2.1623 4.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6093 2.3333 5.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4223 0.6137 4.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7651 2.0761 3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3668 2.8054 3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0883 -1.4340 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5367 -0.1828 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4485 -0.0814 -2.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6202 -1.6421 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4528 1.7719 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4286 2.6330 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6194 2.5203 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8308 1.5486 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4261 -0.5320 -3.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2331 -0.0331 -4.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7421 -2.2624 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6870 -1.8012 -4.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8978 -3.7380 -4.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4887 -2.9929 -4.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2052 -2.4122 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6779 -2.2775 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4711 0.1790 2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7551 1.7874 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2130 3.2623 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5513 3.7245 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8031 3.1728 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2904 3.8910 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4527 5.5106 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1977 5.0801 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7246 -4.7989 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2456 -4.0886 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6963 -3.8764 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1029 -4.6922 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2372 -5.7703 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5974 -6.6164 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5630 -2.6249 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8378 -1.7792 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2611 0.2024 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4477 1.3414 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3421 2.8363 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0310 2.2195 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0619 2.4398 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5605 1.1699 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0146 1.4271 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5723 2.5598 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 2 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 22 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 33 35 2 0 + 33 36 1 0 + 36 37 1 0 + 19 38 1 0 + 38 39 2 0 + 38 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 43 45 2 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 2 0 + 50 52 2 0 + 50 53 1 0 + 53 54 1 0 + 45 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 2 0 + 62 64 2 0 + 62 65 1 0 + 65 66 1 0 + 56 67 2 0 + 67 68 1 0 + 68 69 2 0 + 69 70 1 0 + 18 71 1 6 + 17 72 1 6 + 24 10 1 0 + 57 42 2 0 + 21 11 1 0 + 28 23 2 0 + 70 55 2 0 + 18 13 1 0 + 44 16 1 0 + 40 17 1 0 + 6 73 1 0 + 6 74 1 0 + 7 75 1 0 + 7 76 1 0 + 8 77 1 0 + 8 78 1 0 + 12 79 1 0 + 12 80 1 0 + 20 81 1 0 + 20 82 1 0 + 25 83 1 0 + 26 84 1 0 + 27 85 1 0 + 28 86 1 0 + 30 87 1 0 + 30 88 1 0 + 31 89 1 0 + 31 90 1 0 + 32 91 1 0 + 32 92 1 0 + 41 93 1 0 + 41 94 1 0 + 44 95 1 0 + 44 96 1 0 + 47 97 1 0 + 47 98 1 0 + 48 99 1 0 + 48100 1 0 + 49101 1 0 + 49102 1 0 + 59103 1 0 + 59104 1 0 + 60105 1 0 + 60106 1 0 + 61107 1 0 + 61108 1 0 + 67109 1 0 + 68110 1 0 + 69111 1 0 + 70112 1 0 + 71113 1 0 + 71114 1 0 + 71115 1 0 + 72116 1 0 + 72117 1 0 + 72118 1 0 +M END diff --git a/structures_3d/AHVKNFWUYLJTPW-UHFFFAOYSA-J.xyz b/structures_3d/AHVKNFWUYLJTPW-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bd865159c3310624245b7f09761a51e288d21380 --- /dev/null +++ b/structures_3d/AHVKNFWUYLJTPW-UHFFFAOYSA-J.xyz @@ -0,0 +1,120 @@ +118 + +Na 5.785803 -2.041959 6.258482 +O 4.712457 -0.507906 7.060712 +S 5.616393 0.905901 6.791642 +O 5.157087 2.028066 7.650919 +O 7.035668 0.559744 7.122228 +C 5.445902 1.296503 5.052960 +C 4.001842 1.514308 4.733510 +C 3.836972 1.849872 3.255910 +O 4.337815 0.770967 2.528054 +C 4.373842 0.671701 1.144977 +C 3.363566 0.120816 0.390427 +C 2.258816 -0.330261 1.314130 +N 1.055272 0.357246 0.892557 +C -0.018754 0.793841 1.716993 +O 0.114932 1.153012 2.912708 +N -1.222738 0.735917 0.925710 +C -0.803142 0.620929 -0.455006 +C 0.679786 0.743061 -0.457894 +N 1.090486 -0.283416 -1.394754 +C 2.438681 -0.523603 -1.939488 +C 3.413283 0.028758 -0.990813 +C 4.527855 0.512734 -1.639462 +C 5.559455 1.074705 -0.874958 +C 5.487822 1.155019 0.499179 +C 6.517286 1.713303 1.245504 +C 7.647868 2.206121 0.628372 +C 7.737661 2.134455 -0.745693 +C 6.704577 1.576927 -1.464985 +O 4.723734 0.494620 -2.998211 +C 5.325326 -0.438854 -3.811373 +C 4.760150 -1.810509 -3.844465 +C 5.464983 -2.781115 -4.749720 +S 5.495934 -2.321948 -6.440787 +O 4.126205 -2.169746 -7.035960 +O 6.218469 -1.034390 -6.712668 +O 6.311458 -3.493457 -7.366967 +Na 8.180191 -2.851163 -7.837250 +C -0.024881 -1.091872 -1.748266 +O -0.135024 -1.933928 -2.691617 +N -1.058932 -0.772246 -0.801038 +C -2.076694 -1.705937 -0.365930 +C -3.364941 -1.033134 -0.074686 +C -3.589858 0.122855 0.688662 +C -2.530808 0.781908 1.486465 +C -4.840415 0.671727 0.831388 +O -5.157265 1.797289 1.535572 +C -5.300257 3.104665 1.079948 +C -4.157826 3.775023 0.427468 +C -4.431165 5.174437 -0.090089 +S -4.922217 6.301411 1.171567 +O -3.912113 6.437803 2.251557 +O -6.277493 5.853331 1.697874 +O -5.155186 7.797081 0.419215 +Na -3.740874 8.134478 -1.009534 +C -5.895329 0.016317 0.180170 +C -5.656949 -1.137206 -0.575469 +C -4.406799 -1.679420 -0.716784 +O -4.094701 -2.811947 -1.439382 +C -4.041192 -4.057685 -0.789866 +C -5.285816 -4.539035 -0.132666 +C -4.992515 -5.895226 0.538906 +S -6.475255 -6.448780 1.313055 +O -7.527553 -6.555292 0.226491 +O -6.910351 -5.431414 2.324759 +O -6.218131 -7.931818 2.069084 +Na -4.222515 -8.392390 1.955046 +C -6.715580 -1.747833 -1.210612 +C -8.015754 -1.283485 -1.140434 +C -8.251495 -0.155827 -0.397726 +C -7.190357 0.477026 0.250726 +C 1.080942 2.126260 -0.832043 +C -1.513599 1.530943 -1.396857 +H 5.846917 0.439797 4.469520 +H 6.079045 2.162317 4.860098 +H 3.609308 2.333302 5.387523 +H 3.422331 0.613665 4.991156 +H 2.765140 2.076084 3.094052 +H 4.366756 2.805374 3.027753 +H 2.088254 -1.433978 1.128218 +H 2.536746 -0.182767 2.353308 +H 2.448482 -0.081412 -2.932943 +H 2.620167 -1.642115 -1.939377 +H 6.452769 1.771946 2.322382 +H 8.428631 2.633032 1.243805 +H 8.619384 2.520347 -1.201115 +H 6.830778 1.548595 -2.542077 +H 6.426091 -0.532009 -3.656333 +H 5.233079 -0.033126 -4.866975 +H 4.742059 -2.262445 -2.839687 +H 3.686969 -1.801184 -4.200005 +H 4.897812 -3.737981 -4.682164 +H 6.488704 -2.992902 -4.423765 +H -2.205186 -2.412192 -1.223361 +H -1.677909 -2.277482 0.481275 +H -2.471133 0.179025 2.466032 +H -2.755144 1.787392 1.838424 +H -6.212951 3.262313 0.431002 +H -5.551339 3.724476 2.009593 +H -3.803136 3.172762 -0.408907 +H -3.290405 3.890988 1.154119 +H -3.452652 5.510626 -0.529719 +H -5.197738 5.080061 -0.862667 +H -3.724559 -4.798941 -1.566317 +H -3.245572 -4.088560 0.022424 +H -5.696281 -3.876370 0.647234 +H -6.102909 -4.692218 -0.889289 +H -4.237218 -5.770281 1.332827 +H -4.597447 -6.616430 -0.201277 +H -6.563013 -2.624944 -1.822198 +H -8.837753 -1.779226 -1.648411 +H -9.261067 0.202377 -0.343040 +H -7.447722 1.341447 0.819418 +H 0.342064 2.836301 -0.406300 +H 1.031011 2.219505 -1.933483 +H 2.061898 2.439784 -0.418285 +H -2.560473 1.169922 -1.511038 +H -1.014564 1.427062 -2.385628 +H -1.572266 2.559785 -1.045273 diff --git a/structures_3d/AIXGNJPXUOWVMO-UHFFFAOYSA-N.pdb b/structures_3d/AIXGNJPXUOWVMO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9202bba85d5d573dd09528560699581d5063dce6 --- /dev/null +++ b/structures_3d/AIXGNJPXUOWVMO-UHFFFAOYSA-N.pdb @@ -0,0 +1,214 @@ +HETATM 1 N1 UNL 1 1.177 -5.198 -0.908 1.00 0.00 N +HETATM 2 C1 UNL 1 2.499 -5.426 -0.346 1.00 0.00 C +HETATM 3 C2 UNL 1 2.871 -4.307 0.631 1.00 0.00 C +HETATM 4 C3 UNL 1 4.240 -4.567 1.266 1.00 0.00 C +HETATM 5 C4 UNL 1 4.725 -3.456 2.211 1.00 0.00 C +HETATM 6 C5 UNL 1 4.950 -2.112 1.498 1.00 0.00 C +HETATM 7 C6 UNL 1 3.749 -1.141 1.642 1.00 0.00 C +HETATM 8 O1 UNL 1 2.702 -1.434 2.211 1.00 0.00 O +HETATM 9 N2 UNL 1 3.926 0.051 0.981 1.00 0.00 N +HETATM 10 C7 UNL 1 2.859 1.025 0.761 1.00 0.00 C +HETATM 11 C8 UNL 1 2.706 1.265 -0.759 1.00 0.00 C +HETATM 12 O2 UNL 1 2.524 2.364 -1.267 1.00 0.00 O +HETATM 13 N3 UNL 1 2.719 0.087 -1.491 1.00 0.00 N +HETATM 14 C9 UNL 1 2.285 0.077 -2.879 1.00 0.00 C +HETATM 15 C10 UNL 1 0.791 -0.308 -2.884 1.00 0.00 C +HETATM 16 O3 UNL 1 0.345 -1.198 -2.162 1.00 0.00 O +HETATM 17 N4 UNL 1 0.029 0.398 -3.789 1.00 0.00 N +HETATM 18 C11 UNL 1 -1.427 0.235 -3.879 1.00 0.00 C +HETATM 19 C12 UNL 1 -2.097 0.921 -2.660 1.00 0.00 C +HETATM 20 O4 UNL 1 -1.493 1.746 -1.969 1.00 0.00 O +HETATM 21 N5 UNL 1 -3.448 0.695 -2.500 1.00 0.00 N +HETATM 22 C13 UNL 1 -4.211 1.400 -1.465 1.00 0.00 C +HETATM 23 C14 UNL 1 -4.551 0.421 -0.325 1.00 0.00 C +HETATM 24 O5 UNL 1 -4.587 -0.797 -0.488 1.00 0.00 O +HETATM 25 N6 UNL 1 -4.865 1.043 0.869 1.00 0.00 N +HETATM 26 C15 UNL 1 -5.524 0.311 1.951 1.00 0.00 C +HETATM 27 C16 UNL 1 -7.056 0.407 1.722 1.00 0.00 C +HETATM 28 O6 UNL 1 -7.542 0.940 0.721 1.00 0.00 O +HETATM 29 N7 UNL 1 -7.846 -0.147 2.709 1.00 0.00 N +HETATM 30 C17 UNL 1 -9.300 0.036 2.657 1.00 0.00 C +HETATM 31 C18 UNL 1 -9.710 1.458 3.073 1.00 0.00 C +HETATM 32 O7 UNL 1 -10.833 1.935 2.978 1.00 0.00 O +HETATM 33 O8 UNL 1 -8.725 2.176 3.660 1.00 0.00 O +HETATM 34 C19 UNL 1 -10.011 -0.949 3.596 1.00 0.00 C +HETATM 35 C20 UNL 1 -9.824 -2.410 3.180 1.00 0.00 C +HETATM 36 C21 UNL 1 -10.717 -3.401 3.942 1.00 0.00 C +HETATM 37 C22 UNL 1 -10.347 -3.621 5.414 1.00 0.00 C +HETATM 38 N8 UNL 1 -10.692 -2.479 6.254 1.00 0.00 N +HETATM 39 C23 UNL 1 -5.108 0.918 3.285 1.00 0.00 C +HETATM 40 C24 UNL 1 -5.519 1.974 -2.033 1.00 0.00 C +HETATM 41 C25 UNL 1 -5.291 3.012 -3.112 1.00 0.00 C +HETATM 42 C26 UNL 1 -4.732 4.260 -2.797 1.00 0.00 C +HETATM 43 C27 UNL 1 -4.512 5.209 -3.796 1.00 0.00 C +HETATM 44 C28 UNL 1 -4.847 4.921 -5.118 1.00 0.00 C +HETATM 45 C29 UNL 1 -5.408 3.687 -5.441 1.00 0.00 C +HETATM 46 C30 UNL 1 -5.628 2.736 -4.443 1.00 0.00 C +HETATM 47 C31 UNL 1 -1.885 -1.204 -4.179 1.00 0.00 C +HETATM 48 C32 UNL 1 -1.197 -1.799 -5.390 1.00 0.00 C +HETATM 49 C33 UNL 1 -0.265 -2.834 -5.237 1.00 0.00 C +HETATM 50 C34 UNL 1 0.407 -3.353 -6.344 1.00 0.00 C +HETATM 51 C35 UNL 1 0.149 -2.850 -7.617 1.00 0.00 C +HETATM 52 C36 UNL 1 -0.785 -1.827 -7.784 1.00 0.00 C +HETATM 53 C37 UNL 1 -1.456 -1.304 -6.677 1.00 0.00 C +HETATM 54 C38 UNL 1 3.105 -0.891 -3.760 1.00 0.00 C +HETATM 55 C39 UNL 1 4.511 -0.331 -4.005 1.00 0.00 C +HETATM 56 C40 UNL 1 3.214 -2.311 -3.191 1.00 0.00 C +HETATM 57 C41 UNL 1 3.032 2.300 1.598 1.00 0.00 C +HETATM 58 C42 UNL 1 4.465 2.854 1.746 1.00 0.00 C +HETATM 59 C43 UNL 1 5.102 3.264 0.422 1.00 0.00 C +HETATM 60 C44 UNL 1 4.455 4.052 2.701 1.00 0.00 C +HETATM 61 N9 UNL 1 6.183 -1.474 1.980 1.00 0.00 N +HETATM 62 C45 UNL 1 6.940 -0.664 1.167 1.00 0.00 C +HETATM 63 O9 UNL 1 6.593 -0.382 0.019 1.00 0.00 O +HETATM 64 C46 UNL 1 8.246 -0.129 1.795 1.00 0.00 C +HETATM 65 C47 UNL 1 7.962 1.157 2.581 1.00 0.00 C +HETATM 66 C48 UNL 1 9.202 1.701 3.300 1.00 0.00 C +HETATM 67 C49 UNL 1 8.898 3.028 4.005 1.00 0.00 C +HETATM 68 C50 UNL 1 10.089 3.588 4.787 1.00 0.00 C +HETATM 69 N10 UNL 1 11.209 3.965 3.932 1.00 0.00 N +HETATM 70 N11 UNL 1 9.230 0.113 0.722 1.00 0.00 N +HETATM 71 H1 UNL 1 1.085 -4.237 -1.242 1.00 0.00 H +HETATM 72 H2 UNL 1 1.035 -5.799 -1.718 1.00 0.00 H +HETATM 73 H3 UNL 1 2.511 -6.395 0.162 1.00 0.00 H +HETATM 74 H4 UNL 1 3.236 -5.466 -1.156 1.00 0.00 H +HETATM 75 H5 UNL 1 2.112 -4.226 1.420 1.00 0.00 H +HETATM 76 H6 UNL 1 2.879 -3.355 0.088 1.00 0.00 H +HETATM 77 H7 UNL 1 4.196 -5.506 1.833 1.00 0.00 H +HETATM 78 H8 UNL 1 4.987 -4.716 0.475 1.00 0.00 H +HETATM 79 H9 UNL 1 5.671 -3.805 2.645 1.00 0.00 H +HETATM 80 H10 UNL 1 4.027 -3.356 3.052 1.00 0.00 H +HETATM 81 H11 UNL 1 5.081 -2.293 0.422 1.00 0.00 H +HETATM 82 H12 UNL 1 4.744 0.125 0.372 1.00 0.00 H +HETATM 83 H13 UNL 1 1.905 0.572 1.064 1.00 0.00 H +HETATM 84 H14 UNL 1 2.477 -0.744 -0.956 1.00 0.00 H +HETATM 85 H15 UNL 1 2.378 1.091 -3.289 1.00 0.00 H +HETATM 86 H16 UNL 1 0.368 1.330 -4.009 1.00 0.00 H +HETATM 87 H17 UNL 1 -1.713 0.866 -4.731 1.00 0.00 H +HETATM 88 H18 UNL 1 -3.817 -0.213 -2.749 1.00 0.00 H +HETATM 89 H19 UNL 1 -3.600 2.204 -1.040 1.00 0.00 H +HETATM 90 H20 UNL 1 -5.091 2.029 0.815 1.00 0.00 H +HETATM 91 H21 UNL 1 -5.240 -0.746 1.905 1.00 0.00 H +HETATM 92 H22 UNL 1 -7.441 -0.263 3.628 1.00 0.00 H +HETATM 93 H23 UNL 1 -9.628 -0.104 1.620 1.00 0.00 H +HETATM 94 H24 UNL 1 -9.164 3.033 3.848 1.00 0.00 H +HETATM 95 H25 UNL 1 -9.633 -0.797 4.614 1.00 0.00 H +HETATM 96 H26 UNL 1 -11.084 -0.717 3.618 1.00 0.00 H +HETATM 97 H27 UNL 1 -8.777 -2.705 3.290 1.00 0.00 H +HETATM 98 H28 UNL 1 -10.066 -2.501 2.113 1.00 0.00 H +HETATM 99 H29 UNL 1 -10.639 -4.372 3.436 1.00 0.00 H +HETATM 100 H30 UNL 1 -11.765 -3.095 3.861 1.00 0.00 H +HETATM 101 H31 UNL 1 -9.278 -3.831 5.504 1.00 0.00 H +HETATM 102 H32 UNL 1 -10.887 -4.499 5.787 1.00 0.00 H +HETATM 103 H33 UNL 1 -11.697 -2.310 6.199 1.00 0.00 H +HETATM 104 H34 UNL 1 -10.500 -2.704 7.231 1.00 0.00 H +HETATM 105 H35 UNL 1 -5.487 0.335 4.129 1.00 0.00 H +HETATM 106 H36 UNL 1 -4.017 0.956 3.370 1.00 0.00 H +HETATM 107 H37 UNL 1 -5.486 1.941 3.391 1.00 0.00 H +HETATM 108 H38 UNL 1 -6.113 2.443 -1.240 1.00 0.00 H +HETATM 109 H39 UNL 1 -6.143 1.161 -2.425 1.00 0.00 H +HETATM 110 H40 UNL 1 -4.458 4.502 -1.772 1.00 0.00 H +HETATM 111 H41 UNL 1 -4.072 6.171 -3.543 1.00 0.00 H +HETATM 112 H42 UNL 1 -4.673 5.660 -5.895 1.00 0.00 H +HETATM 113 H43 UNL 1 -5.672 3.465 -6.471 1.00 0.00 H +HETATM 114 H44 UNL 1 -6.066 1.778 -4.713 1.00 0.00 H +HETATM 115 H45 UNL 1 -1.750 -1.849 -3.303 1.00 0.00 H +HETATM 116 H46 UNL 1 -2.963 -1.223 -4.381 1.00 0.00 H +HETATM 117 H47 UNL 1 -0.048 -3.230 -4.247 1.00 0.00 H +HETATM 118 H48 UNL 1 1.133 -4.151 -6.212 1.00 0.00 H +HETATM 119 H49 UNL 1 0.674 -3.251 -8.479 1.00 0.00 H +HETATM 120 H50 UNL 1 -0.988 -1.435 -8.777 1.00 0.00 H +HETATM 121 H51 UNL 1 -2.176 -0.504 -6.829 1.00 0.00 H +HETATM 122 H52 UNL 1 2.610 -0.969 -4.737 1.00 0.00 H +HETATM 123 H53 UNL 1 5.078 -0.246 -3.070 1.00 0.00 H +HETATM 124 H54 UNL 1 4.461 0.661 -4.465 1.00 0.00 H +HETATM 125 H55 UNL 1 5.075 -0.981 -4.683 1.00 0.00 H +HETATM 126 H56 UNL 1 3.751 -2.326 -2.236 1.00 0.00 H +HETATM 127 H57 UNL 1 3.759 -2.961 -3.884 1.00 0.00 H +HETATM 128 H58 UNL 1 2.229 -2.759 -3.036 1.00 0.00 H +HETATM 129 H59 UNL 1 2.672 2.067 2.611 1.00 0.00 H +HETATM 130 H60 UNL 1 2.367 3.087 1.218 1.00 0.00 H +HETATM 131 H61 UNL 1 5.089 2.079 2.206 1.00 0.00 H +HETATM 132 H62 UNL 1 4.496 4.015 -0.095 1.00 0.00 H +HETATM 133 H63 UNL 1 6.094 3.697 0.591 1.00 0.00 H +HETATM 134 H64 UNL 1 5.234 2.407 -0.243 1.00 0.00 H +HETATM 135 H65 UNL 1 5.475 4.400 2.895 1.00 0.00 H +HETATM 136 H66 UNL 1 3.884 4.889 2.286 1.00 0.00 H +HETATM 137 H67 UNL 1 4.008 3.783 3.663 1.00 0.00 H +HETATM 138 H68 UNL 1 6.332 -1.434 2.982 1.00 0.00 H +HETATM 139 H69 UNL 1 8.650 -0.899 2.462 1.00 0.00 H +HETATM 140 H70 UNL 1 7.171 0.971 3.318 1.00 0.00 H +HETATM 141 H71 UNL 1 7.570 1.924 1.902 1.00 0.00 H +HETATM 142 H72 UNL 1 10.014 1.847 2.579 1.00 0.00 H +HETATM 143 H73 UNL 1 9.549 0.963 4.035 1.00 0.00 H +HETATM 144 H74 UNL 1 8.065 2.880 4.702 1.00 0.00 H +HETATM 145 H75 UNL 1 8.562 3.767 3.264 1.00 0.00 H +HETATM 146 H76 UNL 1 10.432 2.857 5.530 1.00 0.00 H +HETATM 147 H77 UNL 1 9.764 4.478 5.339 1.00 0.00 H +HETATM 148 H78 UNL 1 11.574 3.145 3.448 1.00 0.00 H +HETATM 149 H79 UNL 1 10.888 4.602 3.202 1.00 0.00 H +HETATM 150 H80 UNL 1 8.816 0.786 0.072 1.00 0.00 H +HETATM 151 H81 UNL 1 9.318 -0.738 0.166 1.00 0.00 H +CONECT 1 2 71 72 +CONECT 2 3 73 74 +CONECT 3 4 75 76 +CONECT 4 5 77 78 +CONECT 5 6 79 80 +CONECT 6 7 61 81 +CONECT 7 8 8 9 +CONECT 9 10 82 +CONECT 10 11 57 83 +CONECT 11 12 12 13 +CONECT 13 14 84 +CONECT 14 15 54 85 +CONECT 15 16 16 17 +CONECT 17 18 86 +CONECT 18 19 47 87 +CONECT 19 20 20 21 +CONECT 21 22 88 +CONECT 22 23 40 89 +CONECT 23 24 24 25 +CONECT 25 26 90 +CONECT 26 27 39 91 +CONECT 27 28 28 29 +CONECT 29 30 92 +CONECT 30 31 34 93 +CONECT 31 32 32 33 +CONECT 33 94 +CONECT 34 35 95 96 +CONECT 35 36 97 98 +CONECT 36 37 99 100 +CONECT 37 38 101 102 +CONECT 38 103 104 +CONECT 39 105 106 107 +CONECT 40 41 108 109 +CONECT 41 42 42 46 +CONECT 42 43 110 +CONECT 43 44 44 111 +CONECT 44 45 112 +CONECT 45 46 46 113 +CONECT 46 114 +CONECT 47 48 115 116 +CONECT 48 49 49 53 +CONECT 49 50 117 +CONECT 50 51 51 118 +CONECT 51 52 119 +CONECT 52 53 53 120 +CONECT 53 121 +CONECT 54 55 56 122 +CONECT 55 123 124 125 +CONECT 56 126 127 128 +CONECT 57 58 129 130 +CONECT 58 59 60 131 +CONECT 59 132 133 134 +CONECT 60 135 136 137 +CONECT 61 62 138 +CONECT 62 63 63 64 +CONECT 64 65 70 139 +CONECT 65 66 140 141 +CONECT 66 67 142 143 +CONECT 67 68 144 145 +CONECT 68 69 146 147 +CONECT 69 148 149 +CONECT 70 150 151 +END diff --git a/structures_3d/AIXGNJPXUOWVMO-UHFFFAOYSA-N.sdf b/structures_3d/AIXGNJPXUOWVMO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..63299da5338fb057778cf7a4d5acca37c9e8d38b --- /dev/null +++ b/structures_3d/AIXGNJPXUOWVMO-UHFFFAOYSA-N.sdf @@ -0,0 +1,308 @@ + + RDKit 3D + +151152 0 0 0 0 0 0 0 0999 V2000 + 1.1773 -5.1978 -0.9085 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4992 -5.4257 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8714 -4.3066 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2400 -4.5673 1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7247 -3.4560 2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9495 -2.1118 1.4980 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.7492 -1.1413 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7022 -1.4336 2.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9264 0.0515 0.9808 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8586 1.0253 0.7610 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.7063 1.2654 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5242 2.3645 -1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7186 0.0873 -1.4909 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2846 0.0771 -2.8795 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7906 -0.3077 -2.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3445 -1.1979 -2.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0290 0.3979 -3.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4271 0.2349 -3.8793 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0972 0.9205 -2.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4929 1.7464 -1.9691 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4479 0.6954 -2.4999 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2114 1.3999 -1.4646 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.5510 0.4207 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5869 -0.7973 -0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8653 1.0432 0.8693 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5242 0.3107 1.9507 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.0565 0.4072 1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5421 0.9404 0.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8461 -0.1468 2.7094 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2996 0.0357 2.6571 C 0 0 2 0 0 0 0 0 0 0 0 0 + -9.7095 1.4584 3.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8333 1.9354 2.9782 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7254 2.1761 3.6599 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0107 -0.9491 3.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8242 -2.4104 3.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7167 -3.4012 3.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3472 -3.6207 5.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6921 -2.4795 6.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1085 0.9176 3.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5188 1.9745 -2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2911 3.0116 -3.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7320 4.2598 -2.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5115 5.2085 -3.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8469 4.9214 -5.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4081 3.6871 -5.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6280 2.7362 -4.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8851 -1.2038 -4.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1974 -1.7991 -5.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2652 -2.8340 -5.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4068 -3.3532 -6.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1493 -2.8497 -7.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7846 -1.8272 -7.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4563 -1.3045 -6.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1053 -0.8913 -3.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5108 -0.3312 -4.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2145 -2.3111 -3.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0320 2.3004 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4647 2.8535 1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1019 3.2644 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4551 4.0518 2.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1826 -1.4736 1.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9401 -0.6642 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5926 -0.3825 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2458 -0.1289 1.7946 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.9622 1.1565 2.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2021 1.7012 3.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8981 3.0275 4.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0895 3.5882 4.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2089 3.9654 3.9317 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2302 0.1133 0.7221 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0846 -4.2371 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0347 -5.7989 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5111 -6.3951 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2361 -5.4660 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1119 -4.2259 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8789 -3.3549 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1965 -5.5061 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9873 -4.7161 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6712 -3.8055 2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0268 -3.3562 3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0807 -2.2926 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7438 0.1246 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9051 0.5725 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4769 -0.7439 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3784 1.0905 -3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3676 1.3304 -4.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7135 0.8663 -4.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8171 -0.2128 -2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5998 2.2037 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0913 2.0290 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2399 -0.7462 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4414 -0.2630 3.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6281 -0.1038 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1641 3.0327 3.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6326 -0.7967 4.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0837 -0.7168 3.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7767 -2.7052 3.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0655 -2.5010 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6389 -4.3718 3.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7655 -3.0955 3.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2775 -3.8308 5.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8871 -4.4993 5.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6973 -2.3096 6.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4996 -2.7038 7.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4871 0.3346 4.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 0.9561 3.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4859 1.9411 3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1132 2.4433 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1434 1.1610 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4585 4.5022 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0723 6.1708 -3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6727 5.6604 -5.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6724 3.4646 -6.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0658 1.7777 -4.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7497 -1.8485 -3.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9628 -1.2230 -4.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0477 -3.2301 -4.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1334 -4.1510 -6.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6736 -3.2511 -8.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9881 -1.4352 -8.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1759 -0.5040 -6.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6097 -0.9691 -4.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0778 -0.2463 -3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4608 0.6613 -4.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0753 -0.9809 -4.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7514 -2.3264 -2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7592 -2.9613 -3.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2290 -2.7588 -3.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6719 2.0668 2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3671 3.0871 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0892 2.0794 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4957 4.0151 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0943 3.6971 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2337 2.4065 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4747 4.3999 2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8839 4.8888 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0075 3.7827 3.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3317 -1.4335 2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6497 -0.8987 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1708 0.9713 3.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5705 1.9238 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0135 1.8469 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5486 0.9627 4.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0654 2.8800 4.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5625 3.7674 3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4324 2.8573 5.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7636 4.4776 5.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5743 3.1449 3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8876 4.6024 3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8160 0.7862 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3184 -0.7381 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 27 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 2 0 + 31 33 1 0 + 30 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 26 39 1 0 + 22 40 1 0 + 40 41 1 0 + 41 42 2 0 + 42 43 1 0 + 43 44 2 0 + 44 45 1 0 + 45 46 2 0 + 18 47 1 0 + 47 48 1 0 + 48 49 2 0 + 49 50 1 0 + 50 51 2 0 + 51 52 1 0 + 52 53 2 0 + 14 54 1 0 + 54 55 1 0 + 54 56 1 0 + 10 57 1 0 + 57 58 1 0 + 58 59 1 0 + 58 60 1 0 + 6 61 1 0 + 61 62 1 0 + 62 63 2 0 + 62 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 64 70 1 0 + 46 41 1 0 + 53 48 1 0 + 1 71 1 0 + 1 72 1 0 + 2 73 1 0 + 2 74 1 0 + 3 75 1 0 + 3 76 1 0 + 4 77 1 0 + 4 78 1 0 + 5 79 1 0 + 5 80 1 0 + 6 81 1 6 + 9 82 1 0 + 10 83 1 1 + 13 84 1 0 + 14 85 1 6 + 17 86 1 0 + 18 87 1 6 + 21 88 1 0 + 22 89 1 1 + 25 90 1 0 + 26 91 1 1 + 29 92 1 0 + 30 93 1 6 + 33 94 1 0 + 34 95 1 0 + 34 96 1 0 + 35 97 1 0 + 35 98 1 0 + 36 99 1 0 + 36100 1 0 + 37101 1 0 + 37102 1 0 + 38103 1 0 + 38104 1 0 + 39105 1 0 + 39106 1 0 + 39107 1 0 + 40108 1 0 + 40109 1 0 + 42110 1 0 + 43111 1 0 + 44112 1 0 + 45113 1 0 + 46114 1 0 + 47115 1 0 + 47116 1 0 + 49117 1 0 + 50118 1 0 + 51119 1 0 + 52120 1 0 + 53121 1 0 + 54122 1 0 + 55123 1 0 + 55124 1 0 + 55125 1 0 + 56126 1 0 + 56127 1 0 + 56128 1 0 + 57129 1 0 + 57130 1 0 + 58131 1 0 + 59132 1 0 + 59133 1 0 + 59134 1 0 + 60135 1 0 + 60136 1 0 + 60137 1 0 + 61138 1 0 + 64139 1 1 + 65140 1 0 + 65141 1 0 + 66142 1 0 + 66143 1 0 + 67144 1 0 + 67145 1 0 + 68146 1 0 + 68147 1 0 + 69148 1 0 + 69149 1 0 + 70150 1 0 + 70151 1 0 +M END diff --git a/structures_3d/AIXGNJPXUOWVMO-UHFFFAOYSA-N.xyz b/structures_3d/AIXGNJPXUOWVMO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a0a5bd3dd8bfa98524766fd23238643606c65622 --- /dev/null +++ b/structures_3d/AIXGNJPXUOWVMO-UHFFFAOYSA-N.xyz @@ -0,0 +1,153 @@ +151 + +N 1.177269 -5.197820 -0.908473 +C 2.499152 -5.425712 -0.346163 +C 2.871428 -4.306558 0.630766 +C 4.240004 -4.567349 1.265858 +C 4.724742 -3.456030 2.210638 +C 4.949532 -2.111824 1.497980 +C 3.749220 -1.141279 1.642094 +O 2.702184 -1.433608 2.210954 +N 3.926356 0.051487 0.980788 +C 2.858602 1.025297 0.760971 +C 2.706264 1.265413 -0.758684 +O 2.524242 2.364480 -1.266971 +N 2.718609 0.087305 -1.490910 +C 2.284616 0.077137 -2.879480 +C 0.790584 -0.307688 -2.884364 +O 0.344545 -1.197888 -2.161811 +N 0.028987 0.397921 -3.789001 +C -1.427103 0.234894 -3.879337 +C -2.097211 0.920525 -2.659559 +O -1.492880 1.746413 -1.969113 +N -3.447928 0.695383 -2.499857 +C -4.211356 1.399904 -1.464609 +C -4.551029 0.420688 -0.325313 +O -4.586916 -0.797294 -0.487870 +N -4.865297 1.043244 0.869250 +C -5.524244 0.310737 1.950664 +C -7.056473 0.407192 1.721795 +O -7.542120 0.940396 0.721451 +N -7.846066 -0.146808 2.709386 +C -9.299558 0.035742 2.657091 +C -9.709521 1.458415 3.073066 +O -10.833334 1.935428 2.978233 +O -8.725379 2.176075 3.659890 +C -10.010695 -0.949054 3.595792 +C -9.824170 -2.410420 3.179625 +C -10.716747 -3.401188 3.942321 +C -10.347189 -3.620707 5.413862 +N -10.692069 -2.479493 6.253585 +C -5.108455 0.917555 3.284746 +C -5.518803 1.974485 -2.033398 +C -5.291116 3.011585 -3.112026 +C -4.731984 4.259755 -2.796552 +C -4.511549 5.208540 -3.796242 +C -4.846912 4.921355 -5.117733 +C -5.408104 3.687094 -5.441421 +C -5.628017 2.736223 -4.443486 +C -1.885099 -1.203841 -4.178665 +C -1.197395 -1.799121 -5.390406 +C -0.265202 -2.833959 -5.237440 +C 0.406776 -3.353242 -6.344064 +C 0.149306 -2.849705 -7.617287 +C -0.784606 -1.827201 -7.783830 +C -1.456330 -1.304464 -6.677187 +C 3.105259 -0.891345 -3.760276 +C 4.510849 -0.331202 -4.004573 +C 3.214460 -2.311116 -3.190766 +C 3.031997 2.300387 1.598012 +C 4.464748 2.853506 1.745769 +C 5.101935 3.264379 0.422095 +C 4.455077 4.051788 2.700917 +N 6.182599 -1.473571 1.979685 +C 6.940108 -0.664233 1.166595 +O 6.592624 -0.382452 0.019186 +C 8.245764 -0.128876 1.794586 +C 7.962217 1.156506 2.580917 +C 9.202066 1.701190 3.300498 +C 8.898119 3.027507 4.004794 +C 10.089451 3.588245 4.786897 +N 11.208893 3.965411 3.931699 +N 9.230232 0.113340 0.722090 +H 1.084589 -4.237062 -1.242431 +H 1.034678 -5.798893 -1.717673 +H 2.511121 -6.395090 0.162425 +H 3.236076 -5.465977 -1.156473 +H 2.111933 -4.225945 1.420382 +H 2.878927 -3.354944 0.088008 +H 4.196464 -5.506073 1.832802 +H 4.987295 -4.716093 0.474631 +H 5.671152 -3.805450 2.644624 +H 4.026786 -3.356155 3.051530 +H 5.080680 -2.292609 0.421929 +H 4.743789 0.124599 0.372434 +H 1.905118 0.572470 1.063643 +H 2.476863 -0.743864 -0.956218 +H 2.378384 1.090511 -3.289470 +H 0.367649 1.330402 -4.009441 +H -1.713465 0.866318 -4.731447 +H -3.817114 -0.212831 -2.748920 +H -3.599809 2.203681 -1.040289 +H -5.091259 2.028958 0.815128 +H -5.239935 -0.746248 1.904502 +H -7.441401 -0.262964 3.627938 +H -9.628102 -0.103774 1.619868 +H -9.164141 3.032704 3.848210 +H -9.632613 -0.796690 4.614281 +H -11.083736 -0.716829 3.618493 +H -8.776744 -2.705206 3.289969 +H -10.065522 -2.501000 2.112564 +H -10.638867 -4.371792 3.435793 +H -11.765483 -3.095475 3.860764 +H -9.277532 -3.830817 5.504411 +H -10.887074 -4.499281 5.787181 +H -11.697252 -2.309577 6.199194 +H -10.499583 -2.703809 7.230824 +H -5.487114 0.334626 4.129428 +H -4.017436 0.956100 3.370325 +H -5.485917 1.941144 3.391262 +H -6.113228 2.443257 -1.239631 +H -6.143415 1.160965 -2.425448 +H -4.458477 4.502217 -1.772431 +H -4.072285 6.170775 -3.543054 +H -4.672694 5.660430 -5.895060 +H -5.672446 3.464602 -6.471445 +H -6.065757 1.777654 -4.712994 +H -1.749721 -1.848536 -3.303498 +H -2.962751 -1.222975 -4.381479 +H -0.047724 -3.230145 -4.247326 +H 1.133423 -4.150956 -6.212399 +H 0.673630 -3.251076 -8.479181 +H -0.988103 -1.435224 -8.777464 +H -2.175914 -0.503978 -6.828936 +H 2.609704 -0.969090 -4.736612 +H 5.077760 -0.246277 -3.070379 +H 4.460799 0.661314 -4.464964 +H 5.075288 -0.980927 -4.682848 +H 3.751370 -2.326448 -2.235983 +H 3.759231 -2.961299 -3.884337 +H 2.228956 -2.758839 -3.035561 +H 2.671935 2.066848 2.611431 +H 2.367145 3.087138 1.218125 +H 5.089193 2.079423 2.206273 +H 4.495686 4.015135 -0.094922 +H 6.094335 3.697123 0.590973 +H 5.233670 2.406545 -0.243073 +H 5.474682 4.399883 2.895272 +H 3.883900 4.888838 2.285637 +H 4.007503 3.782658 3.662852 +H 6.331683 -1.433528 2.981550 +H 8.649694 -0.898701 2.462437 +H 7.170789 0.971254 3.318095 +H 7.570495 1.923845 1.901811 +H 10.013542 1.846911 2.579249 +H 9.548558 0.962689 4.035407 +H 8.065410 2.880029 4.702067 +H 8.562475 3.767389 3.264048 +H 10.432367 2.857328 5.529593 +H 9.763557 4.477576 5.338570 +H 11.574287 3.144867 3.447625 +H 10.887614 4.602366 3.202057 +H 8.816036 0.786232 0.072092 +H 9.318433 -0.738104 0.166000 diff --git a/structures_3d/AIYUHDOJVYHVIT-UHFFFAOYSA-M.pdb b/structures_3d/AIYUHDOJVYHVIT-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..820ef224c9c53d5d9c5ec1bd3071f6b745e8e99d --- /dev/null +++ b/structures_3d/AIYUHDOJVYHVIT-UHFFFAOYSA-M.pdb @@ -0,0 +1,2 @@ +HETATM 1 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +END diff --git a/structures_3d/AIYUHDOJVYHVIT-UHFFFAOYSA-M.sdf b/structures_3d/AIYUHDOJVYHVIT-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ad1f125295418df2091e8624fce1e7ef952be6b2 --- /dev/null +++ b/structures_3d/AIYUHDOJVYHVIT-UHFFFAOYSA-M.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/AIYUHDOJVYHVIT-UHFFFAOYSA-M.xyz b/structures_3d/AIYUHDOJVYHVIT-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7d9d8ad4dd74afbc00f97307dd244ffcee7c6601 --- /dev/null +++ b/structures_3d/AIYUHDOJVYHVIT-UHFFFAOYSA-M.xyz @@ -0,0 +1,3 @@ +1 + +Cl 0.000000 0.000000 0.000000 diff --git a/structures_3d/AJHCSUXXECOXOY-UHFFFAOYSA-N.pdb b/structures_3d/AJHCSUXXECOXOY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c5f6f7d7bd6dff75a6d6bfc143ac07999029cf88 --- /dev/null +++ b/structures_3d/AJHCSUXXECOXOY-UHFFFAOYSA-N.pdb @@ -0,0 +1,52 @@ +HETATM 1 N1 UNL 1 -3.602 1.952 -0.019 1.00 0.00 N +HETATM 2 C1 UNL 1 -3.240 2.331 -1.401 1.00 0.00 C +HETATM 3 C2 UNL 1 -2.333 1.284 -2.059 1.00 0.00 C +HETATM 4 O1 UNL 1 -2.011 1.343 -3.242 1.00 0.00 O +HETATM 5 N2 UNL 1 -1.907 0.294 -1.211 1.00 0.00 N +HETATM 6 C3 UNL 1 -0.923 -0.715 -1.593 1.00 0.00 C +HETATM 7 C4 UNL 1 -1.067 -1.924 -0.672 1.00 0.00 C +HETATM 8 O2 UNL 1 -1.800 -2.019 0.302 1.00 0.00 O +HETATM 9 O3 UNL 1 -0.311 -2.977 -1.049 1.00 0.00 O +HETATM 10 C5 UNL 1 0.515 -0.173 -1.606 1.00 0.00 C +HETATM 11 C6 UNL 1 1.022 0.270 -0.262 1.00 0.00 C +HETATM 12 C7 UNL 1 0.757 1.478 0.354 1.00 0.00 C +HETATM 13 N3 UNL 1 1.386 1.491 1.569 1.00 0.00 N +HETATM 14 C8 UNL 1 2.076 0.317 1.759 1.00 0.00 C +HETATM 15 C9 UNL 1 1.875 -0.467 0.623 1.00 0.00 C +HETATM 16 C10 UNL 1 2.495 -1.733 0.565 1.00 0.00 C +HETATM 17 C11 UNL 1 3.281 -2.167 1.638 1.00 0.00 C +HETATM 18 C12 UNL 1 3.457 -1.362 2.760 1.00 0.00 C +HETATM 19 C13 UNL 1 2.858 -0.102 2.842 1.00 0.00 C +HETATM 20 H1 UNL 1 -4.197 2.684 0.369 1.00 0.00 H +HETATM 21 H2 UNL 1 -4.191 1.118 -0.063 1.00 0.00 H +HETATM 22 H3 UNL 1 -4.149 2.432 -2.002 1.00 0.00 H +HETATM 23 H4 UNL 1 -2.703 3.284 -1.387 1.00 0.00 H +HETATM 24 H5 UNL 1 -2.091 0.444 -0.219 1.00 0.00 H +HETATM 25 H6 UNL 1 -1.189 -1.047 -2.605 1.00 0.00 H +HETATM 26 H7 UNL 1 -0.505 -3.651 -0.363 1.00 0.00 H +HETATM 27 H8 UNL 1 1.189 -0.939 -2.008 1.00 0.00 H +HETATM 28 H9 UNL 1 0.581 0.678 -2.297 1.00 0.00 H +HETATM 29 H10 UNL 1 0.167 2.326 0.033 1.00 0.00 H +HETATM 30 H11 UNL 1 1.355 2.251 2.234 1.00 0.00 H +HETATM 31 H12 UNL 1 2.371 -2.369 -0.306 1.00 0.00 H +HETATM 32 H13 UNL 1 3.760 -3.142 1.592 1.00 0.00 H +HETATM 33 H14 UNL 1 4.072 -1.716 3.584 1.00 0.00 H +HETATM 34 H15 UNL 1 3.000 0.525 3.716 1.00 0.00 H +CONECT 1 2 20 21 +CONECT 2 3 22 23 +CONECT 3 4 4 5 +CONECT 5 6 24 +CONECT 6 7 10 25 +CONECT 7 8 8 9 +CONECT 9 26 +CONECT 10 11 27 28 +CONECT 11 12 12 15 +CONECT 12 13 29 +CONECT 13 14 30 +CONECT 14 15 19 19 +CONECT 15 16 16 +CONECT 16 17 31 +CONECT 17 18 18 32 +CONECT 18 19 33 +CONECT 19 34 +END diff --git a/structures_3d/AJHCSUXXECOXOY-UHFFFAOYSA-N.sdf b/structures_3d/AJHCSUXXECOXOY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..970bd178b539683983c8ab0231789f164a685097 --- /dev/null +++ b/structures_3d/AJHCSUXXECOXOY-UHFFFAOYSA-N.sdf @@ -0,0 +1,74 @@ + + RDKit 3D + + 34 35 0 0 0 0 0 0 0 0999 V2000 + -3.6016 1.9522 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2405 2.3313 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3328 1.2845 -2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0105 1.3430 -3.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9071 0.2943 -1.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9229 -0.7150 -1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0668 -1.9240 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7999 -2.0192 0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3109 -2.9774 -1.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5148 -0.1729 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0217 0.2701 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7572 1.4782 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3860 1.4905 1.5691 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0762 0.3172 1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8751 -0.4668 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4954 -1.7326 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2814 -2.1674 1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4574 -1.3620 2.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8584 -0.1020 2.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1969 2.6839 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1913 1.1178 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1494 2.4315 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7034 3.2841 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0913 0.4439 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1886 -1.0466 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5054 -3.6511 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1894 -0.9388 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5807 0.6778 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1667 2.3265 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3549 2.2511 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3712 -2.3690 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7603 -3.1422 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0720 -1.7160 3.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0002 0.5251 3.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 15 11 1 0 + 19 14 2 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 2 23 1 0 + 5 24 1 0 + 6 25 1 0 + 9 26 1 0 + 10 27 1 0 + 10 28 1 0 + 12 29 1 0 + 13 30 1 0 + 16 31 1 0 + 17 32 1 0 + 18 33 1 0 + 19 34 1 0 +M END diff --git a/structures_3d/AJHCSUXXECOXOY-UHFFFAOYSA-N.xyz b/structures_3d/AJHCSUXXECOXOY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ac7f802759f6ee6b4666aef9a5d49936b20e953a --- /dev/null +++ b/structures_3d/AJHCSUXXECOXOY-UHFFFAOYSA-N.xyz @@ -0,0 +1,36 @@ +34 + +N -3.601555 1.952167 -0.019049 +C -3.240469 2.331269 -1.401282 +C -2.332788 1.284457 -2.058890 +O -2.010500 1.343014 -3.241822 +N -1.907081 0.294271 -1.210974 +C -0.922858 -0.714977 -1.593040 +C -1.066821 -1.924037 -0.672158 +O -1.799908 -2.019164 0.302003 +O -0.310866 -2.977419 -1.049048 +C 0.514781 -0.172940 -1.606036 +C 1.021659 0.270140 -0.262362 +C 0.757221 1.478182 0.354439 +N 1.385961 1.490542 1.569135 +C 2.076206 0.317165 1.759158 +C 1.875131 -0.466801 0.622646 +C 2.495418 -1.732552 0.564816 +C 3.281369 -2.167445 1.638231 +C 3.457366 -1.362028 2.760180 +C 2.858408 -0.102005 2.841992 +H -4.196885 2.683917 0.368853 +H -4.191253 1.117795 -0.062738 +H -4.149377 2.431519 -2.001579 +H -2.703379 3.284106 -1.386546 +H -2.091318 0.443908 -0.219269 +H -1.188611 -1.046579 -2.604633 +H -0.505430 -3.651062 -0.362842 +H 1.189401 -0.938808 -2.008415 +H 0.580739 0.677828 -2.296849 +H 0.166746 2.326453 0.033498 +H 1.354907 2.251114 2.233790 +H 2.371191 -2.368980 -0.306277 +H 3.760348 -3.142190 1.592454 +H 4.072001 -1.715965 3.584373 +H 3.000248 0.525104 3.715915 diff --git a/structures_3d/AJJRSBHJPIUSSF-UHFFFAOYSA-N.pdb b/structures_3d/AJJRSBHJPIUSSF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..96d7e18b333df5d29be50b4bef07646f22c3e2a5 --- /dev/null +++ b/structures_3d/AJJRSBHJPIUSSF-UHFFFAOYSA-N.pdb @@ -0,0 +1,281 @@ +HETATM 1 C1 UNL 1 3.097 7.418 0.342 1.00 0.00 C +HETATM 2 N1 UNL 1 4.101 6.503 0.805 1.00 0.00 N +HETATM 3 C2 UNL 1 3.957 5.735 2.004 1.00 0.00 C +HETATM 4 C3 UNL 1 5.413 5.578 2.507 1.00 0.00 C +HETATM 5 N2 UNL 1 6.166 5.766 1.288 1.00 0.00 N +HETATM 6 C4 UNL 1 5.424 6.511 0.378 1.00 0.00 C +HETATM 7 O1 UNL 1 5.856 7.100 -0.597 1.00 0.00 O +HETATM 8 C5 UNL 1 7.516 5.351 1.070 1.00 0.00 C +HETATM 9 N3 UNL 1 7.624 3.925 0.938 1.00 0.00 N +HETATM 10 C6 UNL 1 8.150 3.068 1.947 1.00 0.00 C +HETATM 11 C7 UNL 1 8.308 1.694 1.235 1.00 0.00 C +HETATM 12 N4 UNL 1 7.545 1.858 0.028 1.00 0.00 N +HETATM 13 C8 UNL 1 7.262 3.208 -0.192 1.00 0.00 C +HETATM 14 O2 UNL 1 6.815 3.689 -1.221 1.00 0.00 O +HETATM 15 C9 UNL 1 7.528 0.897 -1.035 1.00 0.00 C +HETATM 16 N5 UNL 1 6.654 -0.213 -0.792 1.00 0.00 N +HETATM 17 C10 UNL 1 7.062 -1.410 -0.125 1.00 0.00 C +HETATM 18 C11 UNL 1 5.962 -2.443 -0.505 1.00 0.00 C +HETATM 19 N6 UNL 1 4.959 -1.682 -1.204 1.00 0.00 N +HETATM 20 C12 UNL 1 5.476 -0.408 -1.501 1.00 0.00 C +HETATM 21 O3 UNL 1 5.026 0.356 -2.342 1.00 0.00 O +HETATM 22 C13 UNL 1 4.033 -2.243 -2.161 1.00 0.00 C +HETATM 23 N7 UNL 1 3.287 -3.418 -1.777 1.00 0.00 N +HETATM 24 C14 UNL 1 3.893 -4.647 -1.347 1.00 0.00 C +HETATM 25 C15 UNL 1 2.878 -5.756 -1.736 1.00 0.00 C +HETATM 26 N8 UNL 1 1.751 -5.033 -2.239 1.00 0.00 N +HETATM 27 C16 UNL 1 2.094 -3.703 -2.458 1.00 0.00 C +HETATM 28 O4 UNL 1 1.512 -2.934 -3.205 1.00 0.00 O +HETATM 29 C17 UNL 1 0.634 -5.656 -2.896 1.00 0.00 C +HETATM 30 N9 UNL 1 -0.476 -5.876 -2.013 1.00 0.00 N +HETATM 31 C18 UNL 1 -0.617 -6.994 -1.131 1.00 0.00 C +HETATM 32 C19 UNL 1 -1.909 -6.682 -0.322 1.00 0.00 C +HETATM 33 N10 UNL 1 -2.482 -5.558 -1.003 1.00 0.00 N +HETATM 34 C20 UNL 1 -1.582 -5.045 -1.944 1.00 0.00 C +HETATM 35 O5 UNL 1 -1.755 -4.041 -2.616 1.00 0.00 O +HETATM 36 C21 UNL 1 -3.476 -4.676 -0.452 1.00 0.00 C +HETATM 37 N11 UNL 1 -4.635 -5.327 0.129 1.00 0.00 N +HETATM 38 C22 UNL 1 -4.598 -5.932 1.448 1.00 0.00 C +HETATM 39 C23 UNL 1 -5.677 -5.144 2.225 1.00 0.00 C +HETATM 40 N12 UNL 1 -6.537 -4.664 1.200 1.00 0.00 N +HETATM 41 C24 UNL 1 -5.864 -4.637 -0.016 1.00 0.00 C +HETATM 42 O6 UNL 1 -6.255 -4.071 -1.024 1.00 0.00 O +HETATM 43 C25 UNL 1 -7.822 -4.056 1.458 1.00 0.00 C +HETATM 44 N13 UNL 1 -7.825 -2.633 1.316 1.00 0.00 N +HETATM 45 C26 UNL 1 -7.087 -1.700 2.135 1.00 0.00 C +HETATM 46 C27 UNL 1 -7.006 -0.478 1.199 1.00 0.00 C +HETATM 47 N14 UNL 1 -8.150 -0.631 0.355 1.00 0.00 N +HETATM 48 C28 UNL 1 -8.624 -1.938 0.407 1.00 0.00 C +HETATM 49 O7 UNL 1 -9.579 -2.373 -0.212 1.00 0.00 O +HETATM 50 C29 UNL 1 -8.845 0.479 -0.220 1.00 0.00 C +HETATM 51 N15 UNL 1 -7.956 1.425 -0.830 1.00 0.00 N +HETATM 52 C30 UNL 1 -7.064 1.064 -1.874 1.00 0.00 C +HETATM 53 C31 UNL 1 -6.708 2.441 -2.438 1.00 0.00 C +HETATM 54 N16 UNL 1 -6.781 3.347 -1.304 1.00 0.00 N +HETATM 55 C32 UNL 1 -7.773 2.750 -0.448 1.00 0.00 C +HETATM 56 O8 UNL 1 -8.302 3.287 0.510 1.00 0.00 O +HETATM 57 C33 UNL 1 -5.631 3.700 -0.490 1.00 0.00 C +HETATM 58 N17 UNL 1 -4.406 4.271 -1.018 1.00 0.00 N +HETATM 59 C34 UNL 1 -4.150 4.851 -2.323 1.00 0.00 C +HETATM 60 C35 UNL 1 -2.727 5.450 -2.135 1.00 0.00 C +HETATM 61 N18 UNL 1 -2.556 5.575 -0.731 1.00 0.00 N +HETATM 62 C36 UNL 1 -3.549 4.875 -0.067 1.00 0.00 C +HETATM 63 O9 UNL 1 -3.691 4.840 1.148 1.00 0.00 O +HETATM 64 C37 UNL 1 -1.621 6.466 -0.082 1.00 0.00 C +HETATM 65 N19 UNL 1 -0.301 6.615 -0.662 1.00 0.00 N +HETATM 66 C38 UNL 1 0.417 5.555 -1.333 1.00 0.00 C +HETATM 67 C39 UNL 1 1.809 5.537 -0.688 1.00 0.00 C +HETATM 68 N20 UNL 1 1.862 6.774 0.019 1.00 0.00 N +HETATM 69 C40 UNL 1 0.620 7.387 0.070 1.00 0.00 C +HETATM 70 O10 UNL 1 0.364 8.419 0.673 1.00 0.00 O +HETATM 71 N21 UNL 1 1.772 4.372 0.162 1.00 0.00 N +HETATM 72 C41 UNL 1 2.972 3.770 0.676 1.00 0.00 C +HETATM 73 N22 UNL 1 3.506 4.364 1.877 1.00 0.00 N +HETATM 74 C42 UNL 1 4.367 3.527 2.620 1.00 0.00 C +HETATM 75 O11 UNL 1 4.239 2.324 2.762 1.00 0.00 O +HETATM 76 N23 UNL 1 5.428 4.283 3.095 1.00 0.00 N +HETATM 77 C43 UNL 1 6.543 3.729 3.819 1.00 0.00 C +HETATM 78 N24 UNL 1 7.293 2.773 3.054 1.00 0.00 N +HETATM 79 C44 UNL 1 7.222 1.402 3.279 1.00 0.00 C +HETATM 80 O12 UNL 1 6.786 0.877 4.292 1.00 0.00 O +HETATM 81 N25 UNL 1 7.807 0.754 2.194 1.00 0.00 N +HETATM 82 C45 UNL 1 7.985 -0.669 2.123 1.00 0.00 C +HETATM 83 N26 UNL 1 7.030 -1.364 1.303 1.00 0.00 N +HETATM 84 C46 UNL 1 6.148 -2.308 1.812 1.00 0.00 C +HETATM 85 O13 UNL 1 5.926 -2.508 2.999 1.00 0.00 O +HETATM 86 N27 UNL 1 5.571 -3.013 0.750 1.00 0.00 N +HETATM 87 C47 UNL 1 4.328 -3.704 0.972 1.00 0.00 C +HETATM 88 N28 UNL 1 4.064 -4.800 0.073 1.00 0.00 N +HETATM 89 C48 UNL 1 3.294 -5.870 0.541 1.00 0.00 C +HETATM 90 O14 UNL 1 3.168 -6.181 1.716 1.00 0.00 O +HETATM 91 N29 UNL 1 2.678 -6.496 -0.532 1.00 0.00 N +HETATM 92 C49 UNL 1 1.739 -7.577 -0.387 1.00 0.00 C +HETATM 93 N30 UNL 1 0.394 -7.140 -0.132 1.00 0.00 N +HETATM 94 C50 UNL 1 -0.140 -7.000 1.134 1.00 0.00 C +HETATM 95 O15 UNL 1 0.374 -7.367 2.180 1.00 0.00 O +HETATM 96 N31 UNL 1 -1.436 -6.481 1.027 1.00 0.00 N +HETATM 97 C51 UNL 1 -2.271 -6.596 2.195 1.00 0.00 C +HETATM 98 N32 UNL 1 -3.419 -5.739 2.229 1.00 0.00 N +HETATM 99 C52 UNL 1 -3.571 -4.654 3.085 1.00 0.00 C +HETATM 100 O16 UNL 1 -2.737 -4.211 3.852 1.00 0.00 O +HETATM 101 N33 UNL 1 -4.873 -4.185 2.935 1.00 0.00 N +HETATM 102 C53 UNL 1 -5.294 -2.908 3.425 1.00 0.00 C +HETATM 103 N34 UNL 1 -5.727 -2.007 2.391 1.00 0.00 N +HETATM 104 C54 UNL 1 -4.930 -1.519 1.360 1.00 0.00 C +HETATM 105 O17 UNL 1 -3.774 -1.845 1.150 1.00 0.00 O +HETATM 106 N35 UNL 1 -5.712 -0.648 0.569 1.00 0.00 N +HETATM 107 C55 UNL 1 -5.501 -0.680 -0.864 1.00 0.00 C +HETATM 108 N36 UNL 1 -5.754 0.572 -1.526 1.00 0.00 N +HETATM 109 C56 UNL 1 -4.822 1.133 -2.425 1.00 0.00 C +HETATM 110 O18 UNL 1 -3.687 0.757 -2.635 1.00 0.00 O +HETATM 111 N37 UNL 1 -5.445 2.228 -3.023 1.00 0.00 N +HETATM 112 C57 UNL 1 -4.901 3.105 -4.007 1.00 0.00 C +HETATM 113 N38 UNL 1 -3.935 3.990 -3.455 1.00 0.00 N +HETATM 114 C58 UNL 1 -2.588 3.790 -3.724 1.00 0.00 C +HETATM 115 O19 UNL 1 -2.125 3.068 -4.593 1.00 0.00 O +HETATM 116 N39 UNL 1 -1.828 4.510 -2.793 1.00 0.00 N +HETATM 117 C59 UNL 1 -0.965 3.612 -2.049 1.00 0.00 C +HETATM 118 N40 UNL 1 -0.094 4.254 -1.112 1.00 0.00 N +HETATM 119 C60 UNL 1 0.737 3.530 -0.273 1.00 0.00 C +HETATM 120 O20 UNL 1 0.607 2.345 -0.019 1.00 0.00 O +HETATM 121 H1 UNL 1 3.449 7.936 -0.555 1.00 0.00 H +HETATM 122 H2 UNL 1 2.933 8.181 1.113 1.00 0.00 H +HETATM 123 H3 UNL 1 3.330 6.248 2.745 1.00 0.00 H +HETATM 124 H4 UNL 1 5.692 6.353 3.228 1.00 0.00 H +HETATM 125 H5 UNL 1 8.148 5.709 1.893 1.00 0.00 H +HETATM 126 H6 UNL 1 7.886 5.800 0.141 1.00 0.00 H +HETATM 127 H7 UNL 1 9.108 3.450 2.323 1.00 0.00 H +HETATM 128 H8 UNL 1 9.357 1.492 0.993 1.00 0.00 H +HETATM 129 H9 UNL 1 7.226 1.390 -1.966 1.00 0.00 H +HETATM 130 H10 UNL 1 8.549 0.528 -1.193 1.00 0.00 H +HETATM 131 H11 UNL 1 8.049 -1.742 -0.472 1.00 0.00 H +HETATM 132 H12 UNL 1 6.374 -3.211 -1.170 1.00 0.00 H +HETATM 133 H13 UNL 1 3.317 -1.455 -2.422 1.00 0.00 H +HETATM 134 H14 UNL 1 4.590 -2.474 -3.078 1.00 0.00 H +HETATM 135 H15 UNL 1 4.851 -4.803 -1.856 1.00 0.00 H +HETATM 136 H16 UNL 1 3.284 -6.416 -2.514 1.00 0.00 H +HETATM 137 H17 UNL 1 0.943 -6.617 -3.321 1.00 0.00 H +HETATM 138 H18 UNL 1 0.300 -5.028 -3.728 1.00 0.00 H +HETATM 139 H19 UNL 1 -0.720 -7.912 -1.718 1.00 0.00 H +HETATM 140 H20 UNL 1 -2.603 -7.534 -0.340 1.00 0.00 H +HETATM 141 H21 UNL 1 -3.806 -3.994 -1.244 1.00 0.00 H +HETATM 142 H22 UNL 1 -2.991 -4.046 0.303 1.00 0.00 H +HETATM 143 H23 UNL 1 -4.858 -6.991 1.359 1.00 0.00 H +HETATM 144 H24 UNL 1 -6.215 -5.770 2.946 1.00 0.00 H +HETATM 145 H25 UNL 1 -8.160 -4.320 2.464 1.00 0.00 H +HETATM 146 H26 UNL 1 -8.524 -4.484 0.735 1.00 0.00 H +HETATM 147 H27 UNL 1 -7.646 -1.493 3.056 1.00 0.00 H +HETATM 148 H28 UNL 1 -7.016 0.466 1.753 1.00 0.00 H +HETATM 149 H29 UNL 1 -9.550 0.124 -0.981 1.00 0.00 H +HETATM 150 H30 UNL 1 -9.426 0.963 0.571 1.00 0.00 H +HETATM 151 H31 UNL 1 -7.530 0.410 -2.621 1.00 0.00 H +HETATM 152 H32 UNL 1 -7.450 2.760 -3.182 1.00 0.00 H +HETATM 153 H33 UNL 1 -5.999 4.378 0.301 1.00 0.00 H +HETATM 154 H34 UNL 1 -5.303 2.792 0.047 1.00 0.00 H +HETATM 155 H35 UNL 1 -4.898 5.618 -2.536 1.00 0.00 H +HETATM 156 H36 UNL 1 -2.644 6.422 -2.640 1.00 0.00 H +HETATM 157 H37 UNL 1 -1.503 6.151 0.964 1.00 0.00 H +HETATM 158 H38 UNL 1 -2.086 7.460 -0.050 1.00 0.00 H +HETATM 159 H39 UNL 1 0.487 5.795 -2.404 1.00 0.00 H +HETATM 160 H40 UNL 1 2.601 5.444 -1.443 1.00 0.00 H +HETATM 161 H41 UNL 1 3.742 3.783 -0.106 1.00 0.00 H +HETATM 162 H42 UNL 1 2.780 2.709 0.882 1.00 0.00 H +HETATM 163 H43 UNL 1 7.209 4.536 4.142 1.00 0.00 H +HETATM 164 H44 UNL 1 6.137 3.245 4.714 1.00 0.00 H +HETATM 165 H45 UNL 1 8.990 -0.877 1.741 1.00 0.00 H +HETATM 166 H46 UNL 1 7.940 -1.070 3.140 1.00 0.00 H +HETATM 167 H47 UNL 1 3.504 -2.983 0.905 1.00 0.00 H +HETATM 168 H48 UNL 1 4.321 -4.077 2.004 1.00 0.00 H +HETATM 169 H49 UNL 1 2.071 -8.207 0.443 1.00 0.00 H +HETATM 170 H50 UNL 1 1.761 -8.192 -1.296 1.00 0.00 H +HETATM 171 H51 UNL 1 -1.662 -6.389 3.081 1.00 0.00 H +HETATM 172 H52 UNL 1 -2.611 -7.638 2.281 1.00 0.00 H +HETATM 173 H53 UNL 1 -6.104 -3.057 4.151 1.00 0.00 H +HETATM 174 H54 UNL 1 -4.454 -2.423 3.938 1.00 0.00 H +HETATM 175 H55 UNL 1 -6.135 -1.454 -1.314 1.00 0.00 H +HETATM 176 H56 UNL 1 -4.466 -0.983 -1.057 1.00 0.00 H +HETATM 177 H57 UNL 1 -4.458 2.493 -4.794 1.00 0.00 H +HETATM 178 H58 UNL 1 -5.699 3.705 -4.454 1.00 0.00 H +HETATM 179 H59 UNL 1 -1.568 2.859 -1.528 1.00 0.00 H +HETATM 180 H60 UNL 1 -0.328 3.071 -2.762 1.00 0.00 H +CONECT 1 2 68 121 122 +CONECT 2 3 6 +CONECT 3 4 73 123 +CONECT 4 5 76 124 +CONECT 5 6 8 +CONECT 6 7 7 +CONECT 8 9 125 126 +CONECT 9 10 13 +CONECT 10 11 78 127 +CONECT 11 12 81 128 +CONECT 12 13 15 +CONECT 13 14 14 +CONECT 15 16 129 130 +CONECT 16 17 20 +CONECT 17 18 83 131 +CONECT 18 19 86 132 +CONECT 19 20 22 +CONECT 20 21 21 +CONECT 22 23 133 134 +CONECT 23 24 27 +CONECT 24 25 88 135 +CONECT 25 26 91 136 +CONECT 26 27 29 +CONECT 27 28 28 +CONECT 29 30 137 138 +CONECT 30 31 34 +CONECT 31 32 93 139 +CONECT 32 33 96 140 +CONECT 33 34 36 +CONECT 34 35 35 +CONECT 36 37 141 142 +CONECT 37 38 41 +CONECT 38 39 98 143 +CONECT 39 40 101 144 +CONECT 40 41 43 +CONECT 41 42 42 +CONECT 43 44 145 146 +CONECT 44 45 48 +CONECT 45 46 103 147 +CONECT 46 47 106 148 +CONECT 47 48 50 +CONECT 48 49 49 +CONECT 50 51 149 150 +CONECT 51 52 55 +CONECT 52 53 108 151 +CONECT 53 54 111 152 +CONECT 54 55 57 +CONECT 55 56 56 +CONECT 57 58 153 154 +CONECT 58 59 62 +CONECT 59 60 113 155 +CONECT 60 61 116 156 +CONECT 61 62 64 +CONECT 62 63 63 +CONECT 64 65 157 158 +CONECT 65 66 69 +CONECT 66 67 118 159 +CONECT 67 68 71 160 +CONECT 68 69 +CONECT 69 70 70 +CONECT 71 72 119 +CONECT 72 73 161 162 +CONECT 73 74 +CONECT 74 75 75 76 +CONECT 76 77 +CONECT 77 78 163 164 +CONECT 78 79 +CONECT 79 80 80 81 +CONECT 81 82 +CONECT 82 83 165 166 +CONECT 83 84 +CONECT 84 85 85 86 +CONECT 86 87 +CONECT 87 88 167 168 +CONECT 88 89 +CONECT 89 90 90 91 +CONECT 91 92 +CONECT 92 93 169 170 +CONECT 93 94 +CONECT 94 95 95 96 +CONECT 96 97 +CONECT 97 98 171 172 +CONECT 98 99 +CONECT 99 100 100 101 +CONECT 101 102 +CONECT 102 103 173 174 +CONECT 103 104 +CONECT 104 105 105 106 +CONECT 106 107 +CONECT 107 108 175 176 +CONECT 108 109 +CONECT 109 110 110 111 +CONECT 111 112 +CONECT 112 113 177 178 +CONECT 113 114 +CONECT 114 115 115 116 +CONECT 116 117 +CONECT 117 118 179 180 +CONECT 118 119 +CONECT 119 120 120 +END diff --git a/structures_3d/AJJRSBHJPIUSSF-UHFFFAOYSA-N.sdf b/structures_3d/AJJRSBHJPIUSSF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ae63d5ccb8c88f6df48c530135c48f20e0a71fd4 --- /dev/null +++ b/structures_3d/AJJRSBHJPIUSSF-UHFFFAOYSA-N.sdf @@ -0,0 +1,395 @@ + + RDKit 3D + +180210 0 0 0 0 0 0 0 0999 V2000 + 3.0968 7.4179 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1006 6.5030 0.8048 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9573 5.7354 2.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4129 5.5775 2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1663 5.7664 1.2882 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4239 6.5114 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8559 7.1003 -0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5156 5.3514 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6241 3.9252 0.9375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1502 3.0680 1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3078 1.6935 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5452 1.8583 0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2619 3.2082 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8152 3.6893 -1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5279 0.8967 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6544 -0.2128 -0.7915 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0621 -1.4105 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9623 -2.4428 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9589 -1.6819 -1.2043 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4761 -0.4083 -1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0257 0.3559 -2.3425 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0334 -2.2427 -2.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2866 -3.4181 -1.7774 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8926 -4.6468 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8784 -5.7562 -1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7512 -5.0332 -2.2388 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0945 -3.7028 -2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5117 -2.9338 -3.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6340 -5.6560 -2.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4756 -5.8760 -2.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6172 -6.9937 -1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9091 -6.6823 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4816 -5.5585 -1.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5816 -5.0450 -1.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7555 -4.0405 -2.6156 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4755 -4.6765 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6347 -5.3273 0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5984 -5.9317 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6766 -5.1437 2.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5374 -4.6637 1.2002 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8639 -4.6374 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2545 -4.0709 -1.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8220 -4.0560 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8254 -2.6330 1.3162 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0875 -1.6998 2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0057 -0.4780 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1495 -0.6310 0.3547 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6241 -1.9377 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5794 -2.3726 -0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8448 0.4787 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9557 1.4255 -0.8297 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0643 1.0642 -1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7084 2.4412 -2.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7810 3.3467 -1.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7733 2.7502 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3017 3.2867 0.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6314 3.6998 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4062 4.2715 -1.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1503 4.8505 -2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7266 5.4500 -2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5555 5.5747 -0.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5495 4.8752 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6906 4.8404 1.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6215 6.4664 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3009 6.6151 -0.6617 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4174 5.5553 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8087 5.5370 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8624 6.7743 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6199 7.3865 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3642 8.4191 0.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7722 4.3718 0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9723 3.7699 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5059 4.3642 1.8774 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3668 3.5266 2.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2385 2.3240 2.7616 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4280 4.2828 3.0953 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5434 3.7289 3.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2927 2.7733 3.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2220 1.4019 3.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7857 0.8766 4.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8071 0.7536 2.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9850 -0.6685 2.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0296 -1.3642 1.3033 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1476 -2.3083 1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9264 -2.5079 2.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5712 -3.0125 0.7497 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3275 -3.7042 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0639 -4.7996 0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2939 -5.8703 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1679 -6.1811 1.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6779 -6.4956 -0.5315 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7389 -7.5772 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3936 -7.1403 -0.1323 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1400 -6.9999 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3741 -7.3671 2.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4358 -6.4812 1.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2714 -6.5956 2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4190 -5.7385 2.2288 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5707 -4.6537 3.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7371 -4.2105 3.8518 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8729 -4.1849 2.9346 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2943 -2.9081 3.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7268 -2.0066 2.3906 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9298 -1.5185 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7742 -1.8446 1.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7119 -0.6478 0.5686 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5014 -0.6802 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7545 0.5719 -1.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8221 1.1329 -2.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6875 0.7574 -2.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4449 2.2284 -3.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9012 3.1054 -4.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9347 3.9897 -3.4551 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5880 3.7897 -3.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1247 3.0680 -4.5926 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8284 4.5104 -2.7928 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9645 3.6120 -2.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0943 4.2544 -1.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7367 3.5299 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6065 2.3445 -0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4489 7.9355 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9333 8.1809 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3299 6.2478 2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6918 6.3532 3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1483 5.7093 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8863 5.7997 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1077 3.4496 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3569 1.4916 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2261 1.3897 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5493 0.5280 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0491 -1.7423 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3741 -3.2108 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3173 -1.4550 -2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5900 -2.4741 -3.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8509 -4.8034 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2836 -6.4157 -2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9426 -6.6165 -3.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2999 -5.0283 -3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7199 -7.9116 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6030 -7.5337 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8057 -3.9939 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9910 -4.0456 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8575 -6.9913 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2146 -5.7697 2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1603 -4.3200 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5238 -4.4837 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6463 -1.4933 3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0162 0.4661 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5497 0.1237 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4261 0.9627 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5304 0.4095 -2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4498 2.7598 -3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9993 4.3783 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3031 2.7921 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8978 5.6183 -2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6440 6.4223 -2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5025 6.1512 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0857 7.4603 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4872 5.7946 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6011 5.4438 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7423 3.7825 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7797 2.7093 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2087 4.5360 4.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1368 3.2452 4.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9896 -0.8773 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9401 -1.0697 3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5041 -2.9827 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3208 -4.0772 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0706 -8.2066 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7606 -8.1917 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6617 -6.3890 3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -7.6377 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1037 -3.0566 4.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4539 -2.4225 3.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1347 -1.4537 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4663 -0.9827 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4584 2.4926 -4.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6995 3.7053 -4.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5678 2.8593 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3280 3.0708 -2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 12 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 19 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 26 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 2 0 + 33 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 2 0 + 40 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 47 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 2 0 + 54 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 2 0 + 61 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 2 0 + 67 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 2 0 + 74 76 1 0 + 76 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 2 0 + 79 81 1 0 + 81 82 1 0 + 82 83 1 0 + 83 84 1 0 + 84 85 2 0 + 84 86 1 0 + 86 87 1 0 + 87 88 1 0 + 88 89 1 0 + 89 90 2 0 + 89 91 1 0 + 91 92 1 0 + 92 93 1 0 + 93 94 1 0 + 94 95 2 0 + 94 96 1 0 + 96 97 1 0 + 97 98 1 0 + 98 99 1 0 + 99100 2 0 + 99101 1 0 +101102 1 0 +102103 1 0 +103104 1 0 +104105 2 0 +104106 1 0 +106107 1 0 +107108 1 0 +108109 1 0 +109110 2 0 +109111 1 0 +111112 1 0 +112113 1 0 +113114 1 0 +114115 2 0 +114116 1 0 +116117 1 0 +117118 1 0 +118119 1 0 +119120 2 0 + 68 1 1 0 +119 71 1 0 + 6 2 1 0 + 86 18 1 0 + 73 3 1 0 + 76 4 1 0 + 13 9 1 0 + 27 23 1 0 + 34 30 1 0 + 41 37 1 0 + 48 44 1 0 + 55 51 1 0 + 62 58 1 0 + 69 65 1 0 + 78 10 1 0 + 81 11 1 0 + 20 16 1 0 + 88 24 1 0 + 83 17 1 0 + 91 25 1 0 + 93 31 1 0 + 96 32 1 0 + 98 38 1 0 +101 39 1 0 +103 45 1 0 +106 46 1 0 +108 52 1 0 +111 53 1 0 +113 59 1 0 +116 60 1 0 +118 66 1 0 + 1121 1 0 + 1122 1 0 + 3123 1 0 + 4124 1 0 + 8125 1 0 + 8126 1 0 + 10127 1 0 + 11128 1 0 + 15129 1 0 + 15130 1 0 + 17131 1 0 + 18132 1 0 + 22133 1 0 + 22134 1 0 + 24135 1 0 + 25136 1 0 + 29137 1 0 + 29138 1 0 + 31139 1 0 + 32140 1 0 + 36141 1 0 + 36142 1 0 + 38143 1 0 + 39144 1 0 + 43145 1 0 + 43146 1 0 + 45147 1 0 + 46148 1 0 + 50149 1 0 + 50150 1 0 + 52151 1 0 + 53152 1 0 + 57153 1 0 + 57154 1 0 + 59155 1 0 + 60156 1 0 + 64157 1 0 + 64158 1 0 + 66159 1 0 + 67160 1 0 + 72161 1 0 + 72162 1 0 + 77163 1 0 + 77164 1 0 + 82165 1 0 + 82166 1 0 + 87167 1 0 + 87168 1 0 + 92169 1 0 + 92170 1 0 + 97171 1 0 + 97172 1 0 +102173 1 0 +102174 1 0 +107175 1 0 +107176 1 0 +112177 1 0 +112178 1 0 +117179 1 0 +117180 1 0 +M END diff --git a/structures_3d/AJJRSBHJPIUSSF-UHFFFAOYSA-N.xyz b/structures_3d/AJJRSBHJPIUSSF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..21bdd552e3a6a4ffec3cf2cc0561dbe37129db70 --- /dev/null +++ b/structures_3d/AJJRSBHJPIUSSF-UHFFFAOYSA-N.xyz @@ -0,0 +1,182 @@ +180 + +C 3.096814 7.417930 0.342173 +N 4.100649 6.503032 0.804828 +C 3.957318 5.735372 2.003987 +C 5.412892 5.577514 2.506983 +N 6.166279 5.766438 1.288212 +C 5.423924 6.511418 0.377513 +O 5.855927 7.100342 -0.596811 +C 7.515613 5.351357 1.070082 +N 7.624092 3.925196 0.937528 +C 8.150187 3.068049 1.946989 +C 8.307838 1.693532 1.235458 +N 7.545220 1.858345 0.028014 +C 7.261869 3.208170 -0.192462 +O 6.815216 3.689320 -1.221067 +C 7.527906 0.896729 -1.034859 +N 6.654366 -0.212798 -0.791534 +C 7.062108 -1.410473 -0.125108 +C 5.962260 -2.442771 -0.505173 +N 4.958904 -1.681895 -1.204273 +C 5.476145 -0.408252 -1.501416 +O 5.025697 0.355941 -2.342499 +C 4.033376 -2.242659 -2.161426 +N 3.286645 -3.418141 -1.777397 +C 3.892601 -4.646799 -1.347344 +C 2.878418 -5.756182 -1.735983 +N 1.751183 -5.033227 -2.238797 +C 2.094459 -3.702798 -2.457544 +O 1.511704 -2.933801 -3.204567 +C 0.634020 -5.656016 -2.896044 +N -0.475613 -5.875985 -2.013224 +C -0.617186 -6.993722 -1.131244 +C -1.909119 -6.682316 -0.321661 +N -2.481603 -5.558470 -1.003381 +C -1.581633 -5.045012 -1.943584 +O -1.755468 -4.040539 -2.615626 +C -3.475507 -4.676468 -0.452352 +N -4.634737 -5.327288 0.128609 +C -4.598425 -5.931677 1.448031 +C -5.676579 -5.143714 2.225414 +N -6.537394 -4.663708 1.200162 +C -5.863870 -4.637448 -0.016090 +O -6.254513 -4.070902 -1.024042 +C -7.821969 -4.056043 1.458143 +N -7.825420 -2.632986 1.316188 +C -7.087493 -1.699766 2.135154 +C -7.005728 -0.478000 1.199295 +N -8.149503 -0.631014 0.354744 +C -8.624092 -1.937664 0.407373 +O -9.579443 -2.372646 -0.212033 +C -8.844815 0.478691 -0.220189 +N -7.955668 1.425482 -0.829685 +C -7.064311 1.064218 -1.874137 +C -6.708422 2.441207 -2.437585 +N -6.781015 3.346700 -1.304477 +C -7.773327 2.750174 -0.448439 +O -8.301746 3.286685 0.510338 +C -5.631392 3.699844 -0.489749 +N -4.406191 4.271485 -1.018253 +C -4.150342 4.850508 -2.322545 +C -2.726594 5.449985 -2.134824 +N -2.555544 5.574711 -0.730998 +C -3.549452 4.875169 -0.066551 +O -3.690632 4.840424 1.147795 +C -1.621463 6.466441 -0.081588 +N -0.300916 6.615134 -0.661729 +C 0.417353 5.555277 -1.333153 +C 1.808711 5.536990 -0.688194 +N 1.862424 6.774306 0.019076 +C 0.619941 7.386534 0.069804 +O 0.364201 8.419082 0.672771 +N 1.772187 4.371759 0.162034 +C 2.972263 3.769859 0.675673 +N 3.505855 4.364214 1.877399 +C 4.366757 3.526553 2.619614 +O 4.238509 2.323977 2.761567 +N 5.428012 4.282846 3.095271 +C 6.543449 3.728937 3.819250 +N 7.292681 2.773299 3.054447 +C 7.221951 1.401888 3.279447 +O 6.785674 0.876565 4.291935 +N 7.807093 0.753571 2.194323 +C 7.984986 -0.668541 2.122813 +N 7.029550 -1.364195 1.303293 +C 6.147597 -2.308338 1.811845 +O 5.926390 -2.507872 2.998931 +N 5.571231 -3.012509 0.749660 +C 4.327508 -3.704155 0.971883 +N 4.063866 -4.799612 0.072856 +C 3.293915 -5.870258 0.541353 +O 3.167881 -6.181057 1.715983 +N 2.677890 -6.495602 -0.531533 +C 1.738937 -7.577211 -0.386975 +N 0.393624 -7.140310 -0.132292 +C -0.139980 -6.999907 1.134050 +O 0.374117 -7.367117 2.180379 +N -1.435808 -6.481235 1.027041 +C -2.271385 -6.595591 2.194825 +N -3.419038 -5.738518 2.228763 +C -3.570692 -4.653702 3.084762 +O -2.737060 -4.210535 3.851832 +N -4.872851 -4.184904 2.934608 +C -5.294346 -2.908141 3.425027 +N -5.726832 -2.006618 2.390607 +C -4.929794 -1.518523 1.360369 +O -3.774228 -1.844606 1.149754 +N -5.711910 -0.647759 0.568613 +C -5.501422 -0.680244 -0.864408 +N -5.754475 0.571919 -1.526036 +C -4.822127 1.132889 -2.424569 +O -3.687454 0.757370 -2.634907 +N -5.444854 2.228372 -3.023424 +C -4.901249 3.105449 -4.006588 +N -3.934735 3.989678 -3.455081 +C -2.587992 3.789672 -3.724042 +O -2.124708 3.067965 -4.592592 +N -1.828355 4.510364 -2.792831 +C -0.964538 3.611983 -2.049412 +N -0.094322 4.254361 -1.112322 +C 0.736699 3.529925 -0.273485 +O 0.606503 2.344516 -0.018500 +H 3.448923 7.935503 -0.554907 +H 2.933348 8.180916 1.113468 +H 3.329859 6.247782 2.744677 +H 5.691811 6.353185 3.228087 +H 8.148342 5.709334 1.892959 +H 7.886304 5.799652 0.140808 +H 9.107743 3.449622 2.322529 +H 9.356906 1.491615 0.993405 +H 7.226051 1.389653 -1.966301 +H 8.549303 0.528029 -1.193171 +H 8.049114 -1.742305 -0.471749 +H 6.374068 -3.210794 -1.169566 +H 3.317330 -1.455032 -2.421980 +H 4.589965 -2.474107 -3.078460 +H 4.850938 -4.803438 -1.855820 +H 3.283559 -6.415719 -2.513897 +H 0.942645 -6.616525 -3.321000 +H 0.299890 -5.028326 -3.727555 +H -0.719933 -7.911607 -1.718447 +H -2.602973 -7.533715 -0.340422 +H -3.805707 -3.993851 -1.244329 +H -2.991039 -4.045559 0.302874 +H -4.857524 -6.991309 1.358552 +H -6.214627 -5.769737 2.945887 +H -8.160289 -4.319978 2.463691 +H -8.523837 -4.483691 0.735324 +H -7.646342 -1.493326 3.055587 +H -7.016195 0.466059 1.752875 +H -9.549658 0.123697 -0.980530 +H -9.426096 0.962746 0.570641 +H -7.530396 0.409501 -2.620692 +H -7.449784 2.759782 -3.181958 +H -5.999316 4.378337 0.301217 +H -5.303060 2.792056 0.047134 +H -4.897772 5.618321 -2.536058 +H -2.643975 6.422264 -2.639542 +H -1.502529 6.151167 0.963707 +H -2.085729 7.460304 -0.050381 +H 0.487169 5.794645 -2.403818 +H 2.601110 5.443786 -1.443210 +H 3.742288 3.782540 -0.106416 +H 2.779742 2.709327 0.882271 +H 7.208688 4.535998 4.141738 +H 6.136834 3.245173 4.714177 +H 8.989642 -0.877277 1.740630 +H 7.940072 -1.069728 3.140411 +H 3.504070 -2.982725 0.905326 +H 4.320826 -4.077199 2.003848 +H 2.070598 -8.206636 0.443399 +H 1.760568 -8.191689 -1.296237 +H -1.661724 -6.388990 3.081032 +H -2.611143 -7.637665 2.281086 +H -6.103660 -3.056585 4.151290 +H -4.453876 -2.422502 3.938017 +H -6.134655 -1.453668 -1.314098 +H -4.466281 -0.982672 -1.056890 +H -4.458367 2.492553 -4.794416 +H -5.699489 3.705350 -4.453898 +H -1.567835 2.859260 -1.527907 +H -0.328002 3.070772 -2.761694 diff --git a/structures_3d/AJQDRZKRPDONTA-RUYLODGDSA-N.pdb b/structures_3d/AJQDRZKRPDONTA-RUYLODGDSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b7742dbcc13f3bfc28e53a5958e77801ec13e01f --- /dev/null +++ b/structures_3d/AJQDRZKRPDONTA-RUYLODGDSA-N.pdb @@ -0,0 +1,68 @@ +HETATM 1 C1 UNL 1 -2.811 -2.112 -0.093 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.131 -0.889 0.362 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -1.401 -1.117 1.553 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.149 -0.381 1.785 1.00 0.00 C +HETATM 5 C4 UNL 1 0.300 0.540 0.691 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.777 0.936 -0.252 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.406 -0.324 -0.749 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.507 -1.271 -1.469 1.00 0.00 C +HETATM 9 C8 UNL 1 0.933 -1.060 -1.153 1.00 0.00 C +HETATM 10 C9 UNL 1 1.266 -0.218 -0.150 1.00 0.00 C +HETATM 11 C10 UNL 1 2.542 0.047 0.220 1.00 0.00 C +HETATM 12 C11 UNL 1 3.568 -0.569 -0.453 1.00 0.00 C +HETATM 13 C12 UNL 1 3.263 -1.445 -1.494 1.00 0.00 C +HETATM 14 C13 UNL 1 1.934 -1.698 -1.853 1.00 0.00 C +HETATM 15 O1 UNL 1 4.885 -0.306 -0.082 1.00 0.00 O +HETATM 16 O2 UNL 1 2.448 0.958 1.283 1.00 0.00 O +HETATM 17 C14 UNL 1 1.182 1.638 1.176 1.00 0.00 C +HETATM 18 C15 UNL 1 1.289 2.823 0.307 1.00 0.00 C +HETATM 19 C16 UNL 1 0.808 2.627 -1.079 1.00 0.00 C +HETATM 20 C17 UNL 1 -0.151 1.748 -1.322 1.00 0.00 C +HETATM 21 O3 UNL 1 0.638 3.926 0.899 1.00 0.00 O +HETATM 22 C18 UNL 1 -3.230 0.053 0.622 1.00 0.00 C +HETATM 23 I1 UNL 1 0.000 0.000 0.000 1.00 0.00 I1- +HETATM 24 H1 UNL 1 -2.197 -3.017 0.076 1.00 0.00 H +HETATM 25 H2 UNL 1 -3.707 -2.225 0.551 1.00 0.00 H +HETATM 26 H3 UNL 1 -3.109 -1.968 -1.158 1.00 0.00 H +HETATM 27 H4 UNL 1 -2.088 -0.955 2.436 1.00 0.00 H +HETATM 28 H5 UNL 1 -1.218 -2.229 1.601 1.00 0.00 H +HETATM 29 H6 UNL 1 0.676 -1.093 2.047 1.00 0.00 H +HETATM 30 H7 UNL 1 -0.212 0.267 2.694 1.00 0.00 H +HETATM 31 H8 UNL 1 -1.572 1.551 0.188 1.00 0.00 H +HETATM 32 H9 UNL 1 -2.206 -0.032 -1.490 1.00 0.00 H +HETATM 33 H10 UNL 1 -0.612 -1.203 -2.573 1.00 0.00 H +HETATM 34 H11 UNL 1 -0.729 -2.333 -1.212 1.00 0.00 H +HETATM 35 H12 UNL 1 4.079 -1.925 -2.018 1.00 0.00 H +HETATM 36 H13 UNL 1 1.685 -2.375 -2.658 1.00 0.00 H +HETATM 37 H14 UNL 1 5.254 -0.728 0.760 1.00 0.00 H +HETATM 38 H15 UNL 1 0.882 1.923 2.220 1.00 0.00 H +HETATM 39 H16 UNL 1 2.369 3.133 0.238 1.00 0.00 H +HETATM 40 H17 UNL 1 1.239 3.205 -1.916 1.00 0.00 H +HETATM 41 H18 UNL 1 -0.489 1.623 -2.364 1.00 0.00 H +HETATM 42 H19 UNL 1 0.131 3.648 1.708 1.00 0.00 H +HETATM 43 H20 UNL 1 -2.994 0.711 1.483 1.00 0.00 H +HETATM 44 H21 UNL 1 -4.165 -0.488 0.928 1.00 0.00 H +HETATM 45 H22 UNL 1 -3.506 0.605 -0.290 1.00 0.00 H +CONECT 1 2 24 25 26 +CONECT 2 3 7 22 +CONECT 3 4 27 28 +CONECT 4 5 29 30 +CONECT 5 6 10 17 +CONECT 6 7 20 31 +CONECT 7 8 32 +CONECT 8 9 33 34 +CONECT 9 10 10 14 +CONECT 10 11 +CONECT 11 12 12 16 +CONECT 12 13 15 +CONECT 13 14 14 35 +CONECT 14 36 +CONECT 15 37 +CONECT 16 17 +CONECT 17 18 38 +CONECT 18 19 21 39 +CONECT 19 20 20 40 +CONECT 20 41 +CONECT 21 42 +CONECT 22 43 44 45 +END diff --git a/structures_3d/AJQDRZKRPDONTA-RUYLODGDSA-N.sdf b/structures_3d/AJQDRZKRPDONTA-RUYLODGDSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0917acb2d661c43eb640f1e992456415fc25ea3e --- /dev/null +++ b/structures_3d/AJQDRZKRPDONTA-RUYLODGDSA-N.sdf @@ -0,0 +1,99 @@ + + RDKit 3D + + 45 48 0 0 0 0 0 0 0 0999 V2000 + -2.8109 -2.1117 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1309 -0.8893 0.3618 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4014 -1.1169 1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1494 -0.3815 1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2995 0.5399 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7770 0.9363 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4060 -0.3242 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5073 -1.2713 -1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9325 -1.0602 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2656 -0.2175 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5415 0.0473 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5676 -0.5687 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2626 -1.4454 -1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9337 -1.6975 -1.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8846 -0.3056 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4478 0.9585 1.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1824 1.6378 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2890 2.8228 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8083 2.6273 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1506 1.7485 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6378 3.9260 0.8989 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2305 0.0527 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1972 -3.0172 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7069 -2.2253 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1088 -1.9681 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0877 -0.9547 2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2181 -2.2294 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6763 -1.0934 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2119 0.2670 2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5723 1.5508 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2055 -0.0319 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6120 -1.2033 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7285 -2.3334 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0791 -1.9253 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6851 -2.3752 -2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2540 -0.7279 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8817 1.9227 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3687 3.1331 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2386 3.2051 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4893 1.6234 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1307 3.6481 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9940 0.7113 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1652 -0.4882 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5056 0.6051 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 12 15 1 0 + 11 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 18 21 1 0 + 2 22 1 0 + 7 2 1 0 + 10 5 1 0 + 17 5 1 0 + 20 6 1 0 + 14 9 1 0 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 3 27 1 0 + 3 28 1 0 + 4 29 1 0 + 4 30 1 0 + 6 31 1 0 + 7 32 1 0 + 8 33 1 0 + 8 34 1 0 + 13 35 1 0 + 14 36 1 0 + 15 37 1 0 + 17 38 1 0 + 18 39 1 0 + 19 40 1 0 + 20 41 1 0 + 21 42 1 0 + 22 43 1 0 + 22 44 1 0 + 22 45 1 0 +M CHG 2 2 1 23 -1 +M END diff --git a/structures_3d/AJQDRZKRPDONTA-RUYLODGDSA-N.xyz b/structures_3d/AJQDRZKRPDONTA-RUYLODGDSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9153936b9f81067dbb5c0a9e872de904d82a0db5 --- /dev/null +++ b/structures_3d/AJQDRZKRPDONTA-RUYLODGDSA-N.xyz @@ -0,0 +1,47 @@ +45 + +C -2.810937 -2.111723 -0.093125 +N -2.130885 -0.889337 0.361814 +C -1.401422 -1.116912 1.553217 +C -0.149403 -0.381499 1.785469 +C 0.299511 0.539885 0.690773 +C -0.777036 0.936286 -0.251862 +C -1.406021 -0.324207 -0.748686 +C -0.507259 -1.271259 -1.469456 +C 0.932517 -1.060245 -1.153461 +C 1.265619 -0.217536 -0.150448 +C 2.541528 0.047304 0.220338 +C 3.567628 -0.568743 -0.452659 +C 3.262566 -1.445417 -1.494137 +C 1.933737 -1.697543 -1.852546 +O 4.884587 -0.305576 -0.081876 +O 2.447808 0.958461 1.283274 +C 1.182395 1.637838 1.175959 +C 1.289029 2.822809 0.307031 +C 0.808338 2.627255 -1.078706 +C -0.150618 1.748478 -1.321890 +O 0.637806 3.925958 0.898876 +C -3.230454 0.052653 0.621505 +I 0.000000 0.000000 0.000000 +H -2.197211 -3.017239 0.075852 +H -3.706923 -2.225320 0.550835 +H -3.108783 -1.968079 -1.157747 +H -2.087716 -0.954745 2.435559 +H -1.218139 -2.229446 1.600973 +H 0.676285 -1.093359 2.047473 +H -0.211942 0.266989 2.694336 +H -1.572304 1.550793 0.187781 +H -2.205529 -0.031873 -1.490190 +H -0.612038 -1.203308 -2.573240 +H -0.728502 -2.333419 -1.211894 +H 4.079125 -1.925289 -2.017549 +H 1.685089 -2.375224 -2.658234 +H 5.254007 -0.727929 0.759794 +H 0.881699 1.922731 2.220128 +H 2.368745 3.133065 0.237840 +H 1.238593 3.205099 -1.916485 +H -0.489341 1.623379 -2.364144 +H 0.130694 3.648093 1.708231 +H -2.993975 0.711252 1.483472 +H -4.165229 -0.488155 0.927671 +H -3.505644 0.605054 -0.289867 diff --git a/structures_3d/AJRFBXAXVLBZMP-UHFFFAOYSA-M.pdb b/structures_3d/AJRFBXAXVLBZMP-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6da5aef7f2bf2429aa4005e7e8d400bf4aea2a81 --- /dev/null +++ b/structures_3d/AJRFBXAXVLBZMP-UHFFFAOYSA-M.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 -2.643 0.864 -0.273 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.248 -0.238 0.697 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.288 -1.250 0.079 1.00 0.00 C +HETATM 4 N1 UNL 1 0.013 -0.656 -0.243 1.00 0.00 N +HETATM 5 C4 UNL 1 0.490 -0.370 -1.514 1.00 0.00 C +HETATM 6 C5 UNL 1 1.739 0.159 -1.356 1.00 0.00 C +HETATM 7 N2 UNL 1 1.997 0.178 0.004 1.00 0.00 N1+ +HETATM 8 C6 UNL 1 0.945 -0.326 0.665 1.00 0.00 C +HETATM 9 C7 UNL 1 3.221 0.660 0.631 1.00 0.00 C +HETATM 10 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 11 H1 UNL 1 -3.378 1.529 0.192 1.00 0.00 H +HETATM 12 H2 UNL 1 -1.779 1.471 -0.561 1.00 0.00 H +HETATM 13 H3 UNL 1 -3.090 0.447 -1.181 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.796 0.213 1.588 1.00 0.00 H +HETATM 15 H5 UNL 1 -3.153 -0.763 1.024 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.716 -1.688 -0.829 1.00 0.00 H +HETATM 17 H7 UNL 1 -1.107 -2.069 0.784 1.00 0.00 H +HETATM 18 H8 UNL 1 -0.129 -0.579 -2.369 1.00 0.00 H +HETATM 19 H9 UNL 1 2.486 0.527 -2.039 1.00 0.00 H +HETATM 20 H10 UNL 1 0.859 -0.445 1.739 1.00 0.00 H +HETATM 21 H11 UNL 1 3.093 0.696 1.716 1.00 0.00 H +HETATM 22 H12 UNL 1 4.039 -0.021 0.382 1.00 0.00 H +HETATM 23 H13 UNL 1 3.444 1.664 0.260 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 14 15 +CONECT 3 4 16 17 +CONECT 4 5 8 +CONECT 5 6 6 18 +CONECT 6 7 19 +CONECT 7 8 8 9 +CONECT 8 20 +CONECT 9 21 22 23 +END diff --git a/structures_3d/AJRFBXAXVLBZMP-UHFFFAOYSA-M.sdf b/structures_3d/AJRFBXAXVLBZMP-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fc7b7a9f1822fb55c114196e2143d8e9b540335b --- /dev/null +++ b/structures_3d/AJRFBXAXVLBZMP-UHFFFAOYSA-M.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + -2.6433 0.8640 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2476 -0.2383 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2882 -1.2498 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0134 -0.6565 -0.2433 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4898 -0.3703 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7393 0.1591 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9969 0.1783 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9448 -0.3264 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2209 0.6601 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3782 1.5289 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7792 1.4706 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0902 0.4467 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7958 0.2128 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1527 -0.7630 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7161 -1.6885 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1067 -2.0694 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1290 -0.5794 -2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4858 0.5270 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8593 -0.4453 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0934 0.6962 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0389 -0.0208 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4445 1.6641 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 8 4 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 5 18 1 0 + 6 19 1 0 + 8 20 1 0 + 9 21 1 0 + 9 22 1 0 + 9 23 1 0 +M CHG 2 7 1 10 -1 +M END diff --git a/structures_3d/AJRFBXAXVLBZMP-UHFFFAOYSA-M.xyz b/structures_3d/AJRFBXAXVLBZMP-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..11518feb41984fc414cf6d1aea96926adad28b03 --- /dev/null +++ b/structures_3d/AJRFBXAXVLBZMP-UHFFFAOYSA-M.xyz @@ -0,0 +1,25 @@ +23 + +C -2.643286 0.864021 -0.273275 +C -2.247603 -0.238311 0.697028 +C -1.288154 -1.249818 0.079140 +N 0.013437 -0.656464 -0.243265 +C 0.489752 -0.370299 -1.513616 +C 1.739259 0.159054 -1.356346 +N 1.996882 0.178274 0.004456 +C 0.944792 -0.326371 0.665271 +C 3.220855 0.660125 0.631129 +Br 0.000000 0.000000 0.000000 +H -3.378160 1.528922 0.191629 +H -1.779182 1.470609 -0.560692 +H -3.090199 0.446721 -1.181175 +H -1.795776 0.212761 1.587721 +H -3.152733 -0.763030 1.023646 +H -1.716062 -1.688493 -0.829404 +H -1.106696 -2.069442 0.784126 +H -0.129047 -0.579364 -2.369389 +H 2.485828 0.527006 -2.039145 +H 0.859308 -0.445286 1.739479 +H 3.093429 0.696174 1.716293 +H 4.038862 -0.020846 0.381870 +H 3.444496 1.664058 0.260402 diff --git a/structures_3d/ALJHHTHBYJROOG-UHFFFAOYSA-N.pdb b/structures_3d/ALJHHTHBYJROOG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..de16ebf7b783733642c1e5aaf810dcee8340d084 --- /dev/null +++ b/structures_3d/ALJHHTHBYJROOG-UHFFFAOYSA-N.pdb @@ -0,0 +1,49 @@ +HETATM 1 O1 UNL 1 6.264 1.712 -0.755 1.00 0.00 O +HETATM 2 C1 UNL 1 5.250 1.049 -0.583 1.00 0.00 C +HETATM 3 C2 UNL 1 3.918 1.672 -0.593 1.00 0.00 C +HETATM 4 C3 UNL 1 2.797 0.964 -0.407 1.00 0.00 C +HETATM 5 S1 UNL 1 1.273 1.769 -0.431 1.00 0.00 S +HETATM 6 C4 UNL 1 0.134 0.434 -0.148 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.241 0.754 -0.111 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.246 -0.205 0.113 1.00 0.00 C +HETATM 9 N1 UNL 1 -3.605 0.130 0.130 1.00 0.00 N +HETATM 10 C7 UNL 1 -3.991 1.532 0.287 1.00 0.00 C +HETATM 11 C8 UNL 1 -4.574 -0.849 0.621 1.00 0.00 C +HETATM 12 C9 UNL 1 -1.799 -1.524 0.273 1.00 0.00 C +HETATM 13 C10 UNL 1 -0.438 -1.856 0.239 1.00 0.00 C +HETATM 14 C11 UNL 1 0.542 -0.887 0.032 1.00 0.00 C +HETATM 15 N2 UNL 1 1.870 -1.331 0.018 1.00 0.00 N +HETATM 16 C12 UNL 1 2.853 -0.511 -0.176 1.00 0.00 C +HETATM 17 C13 UNL 1 4.211 -1.120 -0.169 1.00 0.00 C +HETATM 18 C14 UNL 1 5.319 -0.402 -0.356 1.00 0.00 C +HETATM 19 H1 UNL 1 3.913 2.743 -0.763 1.00 0.00 H +HETATM 20 H2 UNL 1 -1.513 1.793 -0.269 1.00 0.00 H +HETATM 21 H3 UNL 1 -3.596 1.947 1.221 1.00 0.00 H +HETATM 22 H4 UNL 1 -3.645 2.135 -0.560 1.00 0.00 H +HETATM 23 H5 UNL 1 -5.080 1.646 0.310 1.00 0.00 H +HETATM 24 H6 UNL 1 -4.374 -1.111 1.666 1.00 0.00 H +HETATM 25 H7 UNL 1 -5.596 -0.457 0.568 1.00 0.00 H +HETATM 26 H8 UNL 1 -4.569 -1.755 0.006 1.00 0.00 H +HETATM 27 H9 UNL 1 -2.497 -2.341 0.428 1.00 0.00 H +HETATM 28 H10 UNL 1 -0.140 -2.894 0.372 1.00 0.00 H +HETATM 29 H11 UNL 1 4.256 -2.191 -0.002 1.00 0.00 H +HETATM 30 H12 UNL 1 6.306 -0.848 -0.350 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 18 +CONECT 3 4 4 19 +CONECT 4 5 16 +CONECT 5 6 +CONECT 6 7 14 14 +CONECT 7 8 8 20 +CONECT 8 9 12 +CONECT 9 10 11 +CONECT 10 21 22 23 +CONECT 11 24 25 26 +CONECT 12 13 13 27 +CONECT 13 14 28 +CONECT 14 15 +CONECT 15 16 16 +CONECT 16 17 +CONECT 17 18 18 29 +CONECT 18 30 +END diff --git a/structures_3d/ALJHHTHBYJROOG-UHFFFAOYSA-N.sdf b/structures_3d/ALJHHTHBYJROOG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f213951b86de7208d64e5a3af9433b4a2ad32d3e --- /dev/null +++ b/structures_3d/ALJHHTHBYJROOG-UHFFFAOYSA-N.sdf @@ -0,0 +1,67 @@ + + RDKit 3D + + 30 32 0 0 0 0 0 0 0 0999 V2000 + 6.2637 1.7121 -0.7546 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2500 1.0487 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9179 1.6720 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7970 0.9636 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2734 1.7689 -0.4313 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1338 0.4335 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2406 0.7539 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2463 -0.2046 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6049 0.1300 0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9907 1.5321 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5741 -0.8488 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7993 -1.5236 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4384 -1.8564 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5417 -0.8867 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8701 -1.3305 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8530 -0.5110 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2107 -1.1196 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3193 -0.4015 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9126 2.7432 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5133 1.7934 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5962 1.9473 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6450 2.1346 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0804 1.6457 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3740 -1.1106 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5963 -0.4574 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5688 -1.7551 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4969 -2.3406 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1404 -2.8937 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2561 -2.1907 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3061 -0.8480 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 8 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 2 1 0 + 16 4 1 0 + 14 6 2 0 + 3 19 1 0 + 7 20 1 0 + 10 21 1 0 + 10 22 1 0 + 10 23 1 0 + 11 24 1 0 + 11 25 1 0 + 11 26 1 0 + 12 27 1 0 + 13 28 1 0 + 17 29 1 0 + 18 30 1 0 +M END diff --git a/structures_3d/ALJHHTHBYJROOG-UHFFFAOYSA-N.xyz b/structures_3d/ALJHHTHBYJROOG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a654006084166fa951921169b564071e1bc197aa --- /dev/null +++ b/structures_3d/ALJHHTHBYJROOG-UHFFFAOYSA-N.xyz @@ -0,0 +1,32 @@ +30 + +O 6.263715 1.712106 -0.754646 +C 5.249959 1.048709 -0.582514 +C 3.917885 1.672025 -0.593379 +C 2.797024 0.963609 -0.406562 +S 1.273447 1.768921 -0.431258 +C 0.133770 0.433523 -0.147932 +C -1.240568 0.753873 -0.110610 +C -2.246252 -0.204599 0.113120 +N -3.604879 0.130040 0.130360 +C -3.990707 1.532127 0.286660 +C -4.574062 -0.848832 0.621241 +C -1.799276 -1.523593 0.272875 +C -0.438395 -1.856422 0.238628 +C 0.541709 -0.886717 0.031884 +N 1.870139 -1.330529 0.017703 +C 2.853022 -0.511012 -0.176410 +C 4.210685 -1.119646 -0.168702 +C 5.319282 -0.401526 -0.356265 +H 3.912579 2.743176 -0.762820 +H -1.513308 1.793404 -0.269438 +H -3.596157 1.947264 1.220677 +H -3.644990 2.134571 -0.560122 +H -5.080422 1.645725 0.309933 +H -4.374024 -1.110568 1.666126 +H -5.596273 -0.457429 0.568046 +H -4.568799 -1.755127 0.006197 +H -2.496851 -2.340642 0.428390 +H -0.140378 -2.893697 0.372308 +H 4.256060 -2.190699 -0.001514 +H 6.306065 -0.848036 -0.350472 diff --git a/structures_3d/ALKYHXVLJMQRLQ-UHFFFAOYSA-N.pdb b/structures_3d/ALKYHXVLJMQRLQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b75b3f03ac85cd9104ef68157d3dbde65f4e348f --- /dev/null +++ b/structures_3d/ALKYHXVLJMQRLQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 3.218 -0.845 0.139 1.00 0.00 C +HETATM 2 C2 UNL 1 3.240 0.245 1.004 1.00 0.00 C +HETATM 3 C3 UNL 1 2.066 0.955 1.261 1.00 0.00 C +HETATM 4 C4 UNL 1 0.856 0.584 0.655 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.332 1.289 0.903 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.527 0.907 0.293 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.562 -0.186 -0.579 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.378 -0.895 -0.832 1.00 0.00 C +HETATM 9 C9 UNL 1 0.833 -0.523 -0.224 1.00 0.00 C +HETATM 10 C10 UNL 1 2.022 -1.227 -0.472 1.00 0.00 C +HETATM 11 C11 UNL 1 -2.789 -0.656 -1.267 1.00 0.00 C +HETATM 12 O1 UNL 1 -2.868 -1.599 -2.031 1.00 0.00 O +HETATM 13 O2 UNL 1 -3.879 0.082 -0.967 1.00 0.00 O +HETATM 14 O3 UNL 1 -2.623 1.665 0.607 1.00 0.00 O +HETATM 15 H1 UNL 1 4.131 -1.399 -0.062 1.00 0.00 H +HETATM 16 H2 UNL 1 4.170 0.543 1.480 1.00 0.00 H +HETATM 17 H3 UNL 1 2.104 1.804 1.940 1.00 0.00 H +HETATM 18 H4 UNL 1 -0.335 2.143 1.576 1.00 0.00 H +HETATM 19 H5 UNL 1 -0.400 -1.748 -1.510 1.00 0.00 H +HETATM 20 H6 UNL 1 2.027 -2.082 -1.145 1.00 0.00 H +HETATM 21 H7 UNL 1 -4.587 -0.353 -1.493 1.00 0.00 H +HETATM 22 H8 UNL 1 -3.388 1.295 0.117 1.00 0.00 H +CONECT 1 2 2 10 15 +CONECT 2 3 16 +CONECT 3 4 4 17 +CONECT 4 5 9 +CONECT 5 6 6 18 +CONECT 6 7 14 +CONECT 7 8 8 11 +CONECT 8 9 19 +CONECT 9 10 10 +CONECT 10 20 +CONECT 11 12 12 13 +CONECT 13 21 +CONECT 14 22 +END diff --git a/structures_3d/ALKYHXVLJMQRLQ-UHFFFAOYSA-N.sdf b/structures_3d/ALKYHXVLJMQRLQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..05cba4db021c1550e636352f97b06f56c124155a --- /dev/null +++ b/structures_3d/ALKYHXVLJMQRLQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,50 @@ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 3.2179 -0.8450 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2398 0.2448 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0665 0.9554 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8558 0.5841 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3318 1.2887 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5270 0.9073 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5620 -0.1863 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3778 -0.8954 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8332 -0.5230 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0225 -1.2272 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7892 -0.6558 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8683 -1.5990 -2.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8786 0.0819 -0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6230 1.6651 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1314 -1.3990 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1703 0.5431 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1038 1.8044 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3353 2.1432 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4000 -1.7478 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0272 -2.0820 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5873 -0.3529 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3879 1.2952 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 7 11 1 0 + 11 12 2 0 + 11 13 1 0 + 6 14 1 0 + 10 1 1 0 + 9 4 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 5 18 1 0 + 8 19 1 0 + 10 20 1 0 + 13 21 1 0 + 14 22 1 0 +M END diff --git a/structures_3d/ALKYHXVLJMQRLQ-UHFFFAOYSA-N.xyz b/structures_3d/ALKYHXVLJMQRLQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..522c3e54859d7cb6df165b2f19a157ac95fda26c --- /dev/null +++ b/structures_3d/ALKYHXVLJMQRLQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C 3.217855 -0.844994 0.138799 +C 3.239830 0.244758 1.004153 +C 2.066468 0.955408 1.261071 +C 0.855847 0.584053 0.654788 +C -0.331788 1.288661 0.903242 +C -1.527013 0.907333 0.293078 +C -1.562033 -0.186259 -0.578678 +C -0.377835 -0.895376 -0.831580 +C 0.833186 -0.522974 -0.224369 +C 2.022469 -1.227155 -0.472061 +C -2.789179 -0.655772 -1.266668 +O -2.868329 -1.598965 -2.031201 +O -3.878570 0.081926 -0.966684 +O -2.623047 1.665082 0.607163 +H 4.131387 -1.398955 -0.061760 +H 4.170305 0.543127 1.480352 +H 2.103821 1.804396 1.940475 +H -0.335275 2.143187 1.576441 +H -0.400038 -1.747756 -1.509735 +H 2.027213 -2.082010 -1.145196 +H -4.587330 -0.352903 -1.493146 +H -3.387945 1.295188 0.117396 diff --git a/structures_3d/ALQSHHUCVQOPAS-UHFFFAOYSA-N.pdb b/structures_3d/ALQSHHUCVQOPAS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d439f8bd838b8f58774311ce1aed4e3b43a1564a --- /dev/null +++ b/structures_3d/ALQSHHUCVQOPAS-UHFFFAOYSA-N.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 -2.555 0.116 -0.074 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.204 -0.553 0.146 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.051 0.433 -0.034 1.00 0.00 C +HETATM 4 C4 UNL 1 1.299 -0.246 0.186 1.00 0.00 C +HETATM 5 C5 UNL 1 2.455 0.730 0.011 1.00 0.00 C +HETATM 6 O1 UNL 1 3.689 0.053 0.198 1.00 0.00 O +HETATM 7 O2 UNL 1 -3.597 -0.829 0.129 1.00 0.00 O +HETATM 8 H1 UNL 1 -2.703 0.937 0.634 1.00 0.00 H +HETATM 9 H2 UNL 1 -2.642 0.517 -1.089 1.00 0.00 H +HETATM 10 H3 UNL 1 -1.096 -1.393 -0.551 1.00 0.00 H +HETATM 11 H4 UNL 1 -1.176 -0.991 1.151 1.00 0.00 H +HETATM 12 H5 UNL 1 -0.164 1.263 0.673 1.00 0.00 H +HETATM 13 H6 UNL 1 -0.088 0.860 -1.043 1.00 0.00 H +HETATM 14 H7 UNL 1 1.422 -1.083 -0.513 1.00 0.00 H +HETATM 15 H8 UNL 1 1.343 -0.685 1.190 1.00 0.00 H +HETATM 16 H9 UNL 1 2.454 1.157 -0.997 1.00 0.00 H +HETATM 17 H10 UNL 1 2.396 1.552 0.732 1.00 0.00 H +HETATM 18 H11 UNL 1 3.697 -0.298 1.105 1.00 0.00 H +HETATM 19 H12 UNL 1 -3.479 -1.541 -0.523 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 10 11 +CONECT 3 4 12 13 +CONECT 4 5 14 15 +CONECT 5 6 16 17 +CONECT 6 18 +CONECT 7 19 +END diff --git a/structures_3d/ALQSHHUCVQOPAS-UHFFFAOYSA-N.sdf b/structures_3d/ALQSHHUCVQOPAS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9b3d1c0bca4d66114313c7f83b4c951163bfd303 --- /dev/null +++ b/structures_3d/ALQSHHUCVQOPAS-UHFFFAOYSA-N.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 19 18 0 0 0 0 0 0 0 0999 V2000 + -2.5550 0.1156 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2041 -0.5527 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0513 0.4327 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2989 -0.2460 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4546 0.7305 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6893 0.0526 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5972 -0.8286 0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7027 0.9373 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6416 0.5169 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0961 -1.3932 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1760 -0.9913 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1644 1.2634 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0876 0.8601 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4221 -1.0827 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3428 -0.6853 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4541 1.1574 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3961 1.5522 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6974 -0.2981 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4792 -1.5408 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 7 19 1 0 +M END diff --git a/structures_3d/ALQSHHUCVQOPAS-UHFFFAOYSA-N.xyz b/structures_3d/ALQSHHUCVQOPAS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c1aa1d5869c7b51bc11d69f1bbccb811c53f72f6 --- /dev/null +++ b/structures_3d/ALQSHHUCVQOPAS-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C -2.554972 0.115632 -0.073941 +C -1.204108 -0.552709 0.145735 +C -0.051349 0.432679 -0.033972 +C 1.298891 -0.245959 0.186117 +C 2.454560 0.730463 0.010613 +O 3.689331 0.052632 0.197542 +O -3.597239 -0.828620 0.128854 +H -2.702685 0.937266 0.633759 +H -2.641620 0.516949 -1.088793 +H -1.096104 -1.393221 -0.551132 +H -1.175998 -0.991301 1.151033 +H -0.164396 1.263382 0.673202 +H -0.087608 0.860065 -1.043412 +H 1.422131 -1.082710 -0.512766 +H 1.342786 -0.685336 1.190492 +H 2.454090 1.157425 -0.997080 +H 2.396064 1.552183 0.731613 +H 3.697426 -0.298052 1.104610 +H -3.479202 -1.540768 -0.522860 diff --git a/structures_3d/AMGRXJSJSONEEG-UHFFFAOYSA-L.pdb b/structures_3d/AMGRXJSJSONEEG-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0fecdf6525185f64dde9c5834fd1a17fcf9fbdf7 --- /dev/null +++ b/structures_3d/AMGRXJSJSONEEG-UHFFFAOYSA-L.pdb @@ -0,0 +1,28 @@ +HETATM 1 O1 UNL 1 -0.006 0.385 -0.000 1.00 0.00 O +HETATM 2 O2 UNL 1 -0.006 0.385 -0.000 1.00 0.00 O +HETATM 3 O3 UNL 1 -0.006 0.385 -0.000 1.00 0.00 O +HETATM 4 O4 UNL 1 -0.006 0.385 -0.000 1.00 0.00 O +HETATM 5 O5 UNL 1 -0.006 0.385 -0.000 1.00 0.00 O +HETATM 6 O6 UNL 1 -0.006 0.385 -0.000 1.00 0.00 O +HETATM 7 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 8 CL2 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 9 SR1 UNL 1 0.000 0.000 0.000 1.00 0.00 SR2+ +HETATM 10 H1 UNL 1 -0.796 -0.195 -0.000 1.00 0.00 H +HETATM 11 H2 UNL 1 0.802 -0.190 0.000 1.00 0.00 H +HETATM 12 H3 UNL 1 -0.796 -0.195 -0.000 1.00 0.00 H +HETATM 13 H4 UNL 1 0.802 -0.190 0.000 1.00 0.00 H +HETATM 14 H5 UNL 1 -0.796 -0.195 -0.000 1.00 0.00 H +HETATM 15 H6 UNL 1 0.802 -0.190 0.000 1.00 0.00 H +HETATM 16 H7 UNL 1 -0.796 -0.195 -0.000 1.00 0.00 H +HETATM 17 H8 UNL 1 0.802 -0.190 0.000 1.00 0.00 H +HETATM 18 H9 UNL 1 -0.796 -0.195 -0.000 1.00 0.00 H +HETATM 19 H10 UNL 1 0.802 -0.190 0.000 1.00 0.00 H +HETATM 20 H11 UNL 1 -0.796 -0.195 -0.000 1.00 0.00 H +HETATM 21 H12 UNL 1 0.802 -0.190 0.000 1.00 0.00 H +CONECT 1 10 11 +CONECT 2 12 13 +CONECT 3 14 15 +CONECT 4 16 17 +CONECT 5 18 19 +CONECT 6 20 21 +END diff --git a/structures_3d/AMGRXJSJSONEEG-UHFFFAOYSA-L.sdf b/structures_3d/AMGRXJSJSONEEG-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2dc7d1a1546a0e6a77d74928f0fd9b2b2a7eee8a --- /dev/null +++ b/structures_3d/AMGRXJSJSONEEG-UHFFFAOYSA-L.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 21 12 0 0 0 0 0 0 0 0999 V2000 + -0.0057 0.3852 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0057 0.3852 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0057 0.3852 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0057 0.3852 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0057 0.3852 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0057 0.3852 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Sr 0 0 0 0 0 15 0 0 0 0 0 0 + -0.7961 -0.1947 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8018 -0.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7961 -0.1947 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8018 -0.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7961 -0.1947 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8018 -0.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7961 -0.1947 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8018 -0.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7961 -0.1947 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8018 -0.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7961 -0.1947 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8018 -0.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 +M CHG 3 7 -1 8 -1 9 2 +M END diff --git a/structures_3d/AMGRXJSJSONEEG-UHFFFAOYSA-L.xyz b/structures_3d/AMGRXJSJSONEEG-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cc2e6932b9ca47568122f6b0f317c0c5f9f64eb3 --- /dev/null +++ b/structures_3d/AMGRXJSJSONEEG-UHFFFAOYSA-L.xyz @@ -0,0 +1,23 @@ +21 + +O -0.005703 0.385159 -0.000000 +O -0.005703 0.385159 -0.000000 +O -0.005703 0.385159 -0.000000 +O -0.005703 0.385159 -0.000000 +O -0.005703 0.385159 -0.000000 +O -0.005703 0.385159 -0.000000 +Cl 0.000000 0.000000 0.000000 +Cl 0.000000 0.000000 0.000000 +Sr 0.000000 0.000000 0.000000 +H -0.796078 -0.194675 -0.000000 +H 0.801781 -0.190484 0.000000 +H -0.796078 -0.194675 -0.000000 +H 0.801781 -0.190484 0.000000 +H -0.796078 -0.194675 -0.000000 +H 0.801781 -0.190484 0.000000 +H -0.796078 -0.194675 -0.000000 +H 0.801781 -0.190484 0.000000 +H -0.796078 -0.194675 -0.000000 +H 0.801781 -0.190484 0.000000 +H -0.796078 -0.194675 -0.000000 +H 0.801781 -0.190484 0.000000 diff --git a/structures_3d/AMKUSFIBHAUBIJ-UHFFFAOYSA-N.pdb b/structures_3d/AMKUSFIBHAUBIJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a4318654c48986ea37fc8d97c2346caad8a1c493 --- /dev/null +++ b/structures_3d/AMKUSFIBHAUBIJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 1.205 -0.256 -1.653 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.081 -0.989 -1.285 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.030 -0.146 -0.428 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.350 -0.882 -0.180 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.291 -0.133 0.766 1.00 0.00 C +HETATM 6 C6 UNL 1 -3.792 1.188 0.205 1.00 0.00 C +HETATM 7 N1 UNL 1 2.039 -0.013 -0.450 1.00 0.00 N1+ +HETATM 8 C7 UNL 1 2.778 -1.024 0.067 1.00 0.00 C +HETATM 9 C8 UNL 1 3.579 -0.818 1.184 1.00 0.00 C +HETATM 10 C9 UNL 1 3.624 0.442 1.766 1.00 0.00 C +HETATM 11 C10 UNL 1 2.869 1.472 1.220 1.00 0.00 C +HETATM 12 C11 UNL 1 2.082 1.223 0.103 1.00 0.00 C +HETATM 13 H1 UNL 1 1.000 0.704 -2.138 1.00 0.00 H +HETATM 14 H2 UNL 1 1.811 -0.853 -2.344 1.00 0.00 H +HETATM 15 H3 UNL 1 0.152 -1.923 -0.760 1.00 0.00 H +HETATM 16 H4 UNL 1 -0.593 -1.268 -2.215 1.00 0.00 H +HETATM 17 H5 UNL 1 -1.221 0.806 -0.935 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.560 0.082 0.535 1.00 0.00 H +HETATM 19 H7 UNL 1 -2.136 -1.865 0.258 1.00 0.00 H +HETATM 20 H8 UNL 1 -2.858 -1.064 -1.135 1.00 0.00 H +HETATM 21 H9 UNL 1 -4.157 -0.774 0.973 1.00 0.00 H +HETATM 22 H10 UNL 1 -2.792 0.044 1.726 1.00 0.00 H +HETATM 23 H11 UNL 1 -2.979 1.911 0.093 1.00 0.00 H +HETATM 24 H12 UNL 1 -4.534 1.626 0.881 1.00 0.00 H +HETATM 25 H13 UNL 1 -4.267 1.046 -0.771 1.00 0.00 H +HETATM 26 H14 UNL 1 2.717 -1.993 -0.421 1.00 0.00 H +HETATM 27 H15 UNL 1 4.167 -1.634 1.597 1.00 0.00 H +HETATM 28 H16 UNL 1 4.247 0.621 2.642 1.00 0.00 H +HETATM 29 H17 UNL 1 2.896 2.465 1.664 1.00 0.00 H +HETATM 30 H18 UNL 1 1.477 2.002 -0.352 1.00 0.00 H +CONECT 1 2 7 13 14 +CONECT 2 3 15 16 +CONECT 3 4 17 18 +CONECT 4 5 19 20 +CONECT 5 6 21 22 +CONECT 6 23 24 25 +CONECT 7 8 8 12 +CONECT 8 9 26 +CONECT 9 10 10 27 +CONECT 10 11 28 +CONECT 11 12 12 29 +CONECT 12 30 +END diff --git a/structures_3d/AMKUSFIBHAUBIJ-UHFFFAOYSA-N.sdf b/structures_3d/AMKUSFIBHAUBIJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3c226a8d8c29c5463abf9bf46d245e18ea50b2c4 --- /dev/null +++ b/structures_3d/AMKUSFIBHAUBIJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,66 @@ + + RDKit 3D + + 30 30 0 0 0 0 0 0 0 0999 V2000 + 1.2054 -0.2558 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0814 -0.9895 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0302 -0.1464 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3499 -0.8816 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2913 -0.1331 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7925 1.1884 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0391 -0.0128 -0.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7775 -1.0239 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5787 -0.8175 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6238 0.4420 1.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8695 1.4721 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0815 1.2227 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9996 0.7045 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8114 -0.8532 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1523 -1.9231 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5927 -1.2677 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2214 0.8059 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5601 0.0818 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1358 -1.8647 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8577 -1.0644 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1568 -0.7739 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7924 0.0444 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9792 1.9114 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5338 1.6265 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2668 1.0463 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7169 -1.9929 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1667 -1.6341 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2467 0.6209 2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8960 2.4652 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4768 2.0024 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 1 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 7 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 6 23 1 0 + 6 24 1 0 + 6 25 1 0 + 8 26 1 0 + 9 27 1 0 + 10 28 1 0 + 11 29 1 0 + 12 30 1 0 +M CHG 1 7 1 +M END diff --git a/structures_3d/AMKUSFIBHAUBIJ-UHFFFAOYSA-N.xyz b/structures_3d/AMKUSFIBHAUBIJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cd2c9073d5a7e652ca42e7aa83c4c458aa62c2e9 --- /dev/null +++ b/structures_3d/AMKUSFIBHAUBIJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,32 @@ +30 + +C 1.205352 -0.255774 -1.652972 +C -0.081420 -0.989483 -1.285308 +C -1.030199 -0.146437 -0.428458 +C -2.349873 -0.881567 -0.179739 +C -3.291345 -0.133078 0.766261 +C -3.792474 1.188440 0.204647 +N 2.039118 -0.012845 -0.450297 +C 2.777522 -1.023886 0.066918 +C 3.578734 -0.817500 1.183552 +C 3.623767 0.441986 1.766107 +C 2.869481 1.472077 1.220389 +C 2.081525 1.222720 0.102801 +H 0.999599 0.704481 -2.138148 +H 1.811389 -0.853173 -2.344032 +H 0.152273 -1.923057 -0.760155 +H -0.592735 -1.267727 -2.214982 +H -1.221434 0.805937 -0.935210 +H -0.560069 0.081799 0.534544 +H -2.135756 -1.864702 0.257589 +H -2.857695 -1.064357 -1.134592 +H -4.156789 -0.773949 0.973063 +H -2.792412 0.044413 1.726076 +H -2.979180 1.911411 0.093207 +H -4.533764 1.626480 0.880792 +H -4.266779 1.046322 -0.771491 +H 2.716916 -1.992874 -0.420588 +H 4.166716 -1.634135 1.597326 +H 4.246693 0.620869 2.641800 +H 2.896002 2.465198 1.664097 +H 1.476839 2.002412 -0.351693 diff --git a/structures_3d/AMOUYXPXEAIHDJ-UHFFFAOYSA-N.pdb b/structures_3d/AMOUYXPXEAIHDJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d2723834fa727bec948b3727c6b1ff9111ae0418 --- /dev/null +++ b/structures_3d/AMOUYXPXEAIHDJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,189 @@ +HETATM 1 O1 UNL 1 -9.047 8.741 1.943 1.00 0.00 O +HETATM 2 C1 UNL 1 -8.354 8.530 0.810 1.00 0.00 C +HETATM 3 O2 UNL 1 -8.608 9.135 -0.215 1.00 0.00 O +HETATM 4 C2 UNL 1 -7.289 7.509 0.977 1.00 0.00 C +HETATM 5 C3 UNL 1 -6.576 7.099 -0.158 1.00 0.00 C +HETATM 6 C4 UNL 1 -5.569 6.132 -0.042 1.00 0.00 C +HETATM 7 C5 UNL 1 -5.255 5.572 1.205 1.00 0.00 C +HETATM 8 C6 UNL 1 -5.981 5.986 2.330 1.00 0.00 C +HETATM 9 C7 UNL 1 -6.989 6.951 2.224 1.00 0.00 C +HETATM 10 N1 UNL 1 -4.295 4.555 1.385 1.00 0.00 N +HETATM 11 N2 UNL 1 -3.295 4.679 0.641 1.00 0.00 N +HETATM 12 C8 UNL 1 -2.380 3.634 0.891 1.00 0.00 C +HETATM 13 C9 UNL 1 -2.779 2.294 0.947 1.00 0.00 C +HETATM 14 C10 UNL 1 -1.879 1.259 1.263 1.00 0.00 C +HETATM 15 C11 UNL 1 -2.446 -0.135 1.428 1.00 0.00 C +HETATM 16 C12 UNL 1 -2.191 -1.240 0.415 1.00 0.00 C +HETATM 17 C13 UNL 1 -2.933 -2.422 0.613 1.00 0.00 C +HETATM 18 C14 UNL 1 -2.771 -3.544 -0.203 1.00 0.00 C +HETATM 19 N3 UNL 1 -3.621 -4.655 -0.060 1.00 0.00 N +HETATM 20 N4 UNL 1 -4.626 -4.466 -0.783 1.00 0.00 N +HETATM 21 C15 UNL 1 -5.580 -5.492 -0.686 1.00 0.00 C +HETATM 22 C16 UNL 1 -5.258 -6.851 -0.801 1.00 0.00 C +HETATM 23 C17 UNL 1 -6.265 -7.825 -0.787 1.00 0.00 C +HETATM 24 C18 UNL 1 -7.609 -7.449 -0.667 1.00 0.00 C +HETATM 25 C19 UNL 1 -7.938 -6.094 -0.545 1.00 0.00 C +HETATM 26 C20 UNL 1 -6.927 -5.127 -0.560 1.00 0.00 C +HETATM 27 C21 UNL 1 -8.645 -8.508 -0.700 1.00 0.00 C +HETATM 28 O3 UNL 1 -8.442 -9.701 -0.806 1.00 0.00 O +HETATM 29 O4 UNL 1 -9.894 -8.015 -0.602 1.00 0.00 O +HETATM 30 C22 UNL 1 -1.763 -3.533 -1.168 1.00 0.00 C +HETATM 31 C23 UNL 1 -0.993 -2.380 -1.398 1.00 0.00 C +HETATM 32 C24 UNL 1 -1.274 -1.219 -0.645 1.00 0.00 C +HETATM 33 O5 UNL 1 -0.711 -0.027 -0.976 1.00 0.00 O +HETATM 34 C25 UNL 1 0.094 -2.444 -2.456 1.00 0.00 C +HETATM 35 C26 UNL 1 1.495 -2.258 -1.894 1.00 0.00 C +HETATM 36 C27 UNL 1 2.066 -3.270 -1.108 1.00 0.00 C +HETATM 37 C28 UNL 1 3.324 -3.101 -0.525 1.00 0.00 C +HETATM 38 C29 UNL 1 4.005 -1.893 -0.719 1.00 0.00 C +HETATM 39 C30 UNL 1 3.466 -0.848 -1.491 1.00 0.00 C +HETATM 40 C31 UNL 1 4.281 0.431 -1.615 1.00 0.00 C +HETATM 41 C32 UNL 1 3.554 1.721 -1.295 1.00 0.00 C +HETATM 42 C33 UNL 1 2.889 1.921 -0.079 1.00 0.00 C +HETATM 43 C34 UNL 1 2.145 3.084 0.171 1.00 0.00 C +HETATM 44 C35 UNL 1 1.378 3.296 1.461 1.00 0.00 C +HETATM 45 C36 UNL 1 -0.086 2.926 1.348 1.00 0.00 C +HETATM 46 C37 UNL 1 -1.026 3.934 1.066 1.00 0.00 C +HETATM 47 C38 UNL 1 -0.531 1.598 1.465 1.00 0.00 C +HETATM 48 O6 UNL 1 0.412 0.645 1.755 1.00 0.00 O +HETATM 49 C39 UNL 1 2.081 4.062 -0.833 1.00 0.00 C +HETATM 50 C40 UNL 1 2.781 3.917 -2.034 1.00 0.00 C +HETATM 51 N5 UNL 1 2.697 4.897 -3.041 1.00 0.00 N +HETATM 52 N6 UNL 1 3.509 5.861 -3.066 1.00 0.00 N +HETATM 53 C41 UNL 1 4.437 6.022 -2.019 1.00 0.00 C +HETATM 54 C42 UNL 1 4.125 6.843 -0.927 1.00 0.00 C +HETATM 55 C43 UNL 1 5.029 6.991 0.132 1.00 0.00 C +HETATM 56 C44 UNL 1 6.266 6.337 0.093 1.00 0.00 C +HETATM 57 C45 UNL 1 6.602 5.555 -1.019 1.00 0.00 C +HETATM 58 C46 UNL 1 5.696 5.411 -2.075 1.00 0.00 C +HETATM 59 C47 UNL 1 7.244 6.440 1.200 1.00 0.00 C +HETATM 60 O7 UNL 1 8.351 5.934 1.224 1.00 0.00 O +HETATM 61 O8 UNL 1 6.783 7.165 2.236 1.00 0.00 O +HETATM 62 C48 UNL 1 3.503 2.742 -2.258 1.00 0.00 C +HETATM 63 O9 UNL 1 2.964 0.935 0.863 1.00 0.00 O +HETATM 64 C49 UNL 1 2.211 -1.062 -2.084 1.00 0.00 C +HETATM 65 O10 UNL 1 1.566 -0.103 -2.821 1.00 0.00 O +HETATM 66 N7 UNL 1 3.888 -4.074 0.312 1.00 0.00 N +HETATM 67 N8 UNL 1 4.222 -5.085 -0.343 1.00 0.00 N +HETATM 68 C50 UNL 1 4.875 -6.004 0.499 1.00 0.00 C +HETATM 69 C51 UNL 1 6.222 -6.303 0.265 1.00 0.00 C +HETATM 70 C52 UNL 1 6.906 -7.208 1.085 1.00 0.00 C +HETATM 71 C53 UNL 1 6.241 -7.832 2.147 1.00 0.00 C +HETATM 72 C54 UNL 1 4.889 -7.549 2.376 1.00 0.00 C +HETATM 73 C55 UNL 1 4.212 -6.644 1.553 1.00 0.00 C +HETATM 74 C56 UNL 1 6.927 -8.785 3.055 1.00 0.00 C +HETATM 75 O11 UNL 1 6.414 -9.373 3.988 1.00 0.00 O +HETATM 76 O12 UNL 1 8.227 -8.949 2.752 1.00 0.00 O +HETATM 77 H1 UNL 1 -9.702 9.426 1.692 1.00 0.00 H +HETATM 78 H2 UNL 1 -6.803 7.518 -1.136 1.00 0.00 H +HETATM 79 H3 UNL 1 -5.041 5.805 -0.936 1.00 0.00 H +HETATM 80 H4 UNL 1 -5.761 5.540 3.300 1.00 0.00 H +HETATM 81 H5 UNL 1 -7.535 7.249 3.114 1.00 0.00 H +HETATM 82 H6 UNL 1 -3.828 2.059 0.771 1.00 0.00 H +HETATM 83 H7 UNL 1 -2.111 -0.500 2.409 1.00 0.00 H +HETATM 84 H8 UNL 1 -3.538 -0.039 1.529 1.00 0.00 H +HETATM 85 H9 UNL 1 -3.685 -2.467 1.399 1.00 0.00 H +HETATM 86 H10 UNL 1 -4.221 -7.154 -0.924 1.00 0.00 H +HETATM 87 H11 UNL 1 -5.996 -8.873 -0.890 1.00 0.00 H +HETATM 88 H12 UNL 1 -8.973 -5.777 -0.457 1.00 0.00 H +HETATM 89 H13 UNL 1 -7.191 -4.073 -0.490 1.00 0.00 H +HETATM 90 H14 UNL 1 -10.464 -8.813 -0.654 1.00 0.00 H +HETATM 91 H15 UNL 1 -1.608 -4.426 -1.768 1.00 0.00 H +HETATM 92 H16 UNL 1 0.074 -0.154 -1.544 1.00 0.00 H +HETATM 93 H17 UNL 1 0.073 -3.414 -2.970 1.00 0.00 H +HETATM 94 H18 UNL 1 -0.137 -1.716 -3.244 1.00 0.00 H +HETATM 95 H19 UNL 1 1.524 -4.192 -0.924 1.00 0.00 H +HETATM 96 H20 UNL 1 4.970 -1.765 -0.229 1.00 0.00 H +HETATM 97 H21 UNL 1 5.167 0.387 -0.970 1.00 0.00 H +HETATM 98 H22 UNL 1 4.671 0.461 -2.643 1.00 0.00 H +HETATM 99 H23 UNL 1 1.840 2.748 2.293 1.00 0.00 H +HETATM 100 H24 UNL 1 1.475 4.347 1.763 1.00 0.00 H +HETATM 101 H25 UNL 1 -0.709 4.970 0.986 1.00 0.00 H +HETATM 102 H26 UNL 1 -0.059 -0.190 1.950 1.00 0.00 H +HETATM 103 H27 UNL 1 1.483 4.958 -0.683 1.00 0.00 H +HETATM 104 H28 UNL 1 3.165 7.352 -0.895 1.00 0.00 H +HETATM 105 H29 UNL 1 4.755 7.617 0.980 1.00 0.00 H +HETATM 106 H30 UNL 1 7.566 5.052 -1.067 1.00 0.00 H +HETATM 107 H31 UNL 1 5.960 4.804 -2.937 1.00 0.00 H +HETATM 108 H32 UNL 1 7.516 7.131 2.887 1.00 0.00 H +HETATM 109 H33 UNL 1 4.018 2.626 -3.208 1.00 0.00 H +HETATM 110 H34 UNL 1 2.057 0.808 1.215 1.00 0.00 H +HETATM 111 H35 UNL 1 2.135 0.678 -2.919 1.00 0.00 H +HETATM 112 H36 UNL 1 6.743 -5.815 -0.556 1.00 0.00 H +HETATM 113 H37 UNL 1 7.956 -7.412 0.890 1.00 0.00 H +HETATM 114 H38 UNL 1 4.358 -8.025 3.199 1.00 0.00 H +HETATM 115 H39 UNL 1 3.160 -6.424 1.738 1.00 0.00 H +HETATM 116 H40 UNL 1 8.547 -9.585 3.428 1.00 0.00 H +CONECT 1 2 77 +CONECT 2 3 3 4 +CONECT 4 5 9 9 +CONECT 5 6 6 78 +CONECT 6 7 79 +CONECT 7 8 8 10 +CONECT 8 9 80 +CONECT 9 81 +CONECT 10 11 11 +CONECT 11 12 +CONECT 12 13 13 46 +CONECT 13 14 82 +CONECT 14 15 47 47 +CONECT 15 16 83 84 +CONECT 16 17 32 32 +CONECT 17 18 18 85 +CONECT 18 19 30 +CONECT 19 20 20 +CONECT 20 21 +CONECT 21 22 26 26 +CONECT 22 23 23 86 +CONECT 23 24 87 +CONECT 24 25 25 27 +CONECT 25 26 88 +CONECT 26 89 +CONECT 27 28 28 29 +CONECT 29 90 +CONECT 30 31 31 91 +CONECT 31 32 34 +CONECT 32 33 +CONECT 33 92 +CONECT 34 35 93 94 +CONECT 35 36 64 64 +CONECT 36 37 37 95 +CONECT 37 38 66 +CONECT 38 39 39 96 +CONECT 39 40 64 +CONECT 40 41 97 98 +CONECT 41 42 62 62 +CONECT 42 43 43 63 +CONECT 43 44 49 +CONECT 44 45 99 100 +CONECT 45 46 46 47 +CONECT 46 101 +CONECT 47 48 +CONECT 48 102 +CONECT 49 50 50 103 +CONECT 50 51 62 +CONECT 51 52 52 +CONECT 52 53 +CONECT 53 54 58 58 +CONECT 54 55 55 104 +CONECT 55 56 105 +CONECT 56 57 57 59 +CONECT 57 58 106 +CONECT 58 107 +CONECT 59 60 60 61 +CONECT 61 108 +CONECT 62 109 +CONECT 63 110 +CONECT 64 65 +CONECT 65 111 +CONECT 66 67 67 +CONECT 67 68 +CONECT 68 69 73 73 +CONECT 69 70 70 112 +CONECT 70 71 113 +CONECT 71 72 72 74 +CONECT 72 73 114 +CONECT 73 115 +CONECT 74 75 75 76 +CONECT 76 116 +END diff --git a/structures_3d/AMOUYXPXEAIHDJ-UHFFFAOYSA-N.sdf b/structures_3d/AMOUYXPXEAIHDJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e7a201f97d047cc47a79a2d67aa8344d5a0d4803 --- /dev/null +++ b/structures_3d/AMOUYXPXEAIHDJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,245 @@ + + RDKit 3D + +116124 0 0 0 0 0 0 0 0999 V2000 + -9.0471 8.7406 1.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3535 8.5305 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6084 9.1354 -0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2891 7.5094 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5762 7.0989 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5695 6.1320 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2548 5.5720 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9815 5.9856 2.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9887 6.9505 2.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2950 4.5553 1.3848 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2954 4.6789 0.6405 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3795 3.6336 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7794 2.2942 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8791 1.2591 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4463 -0.1346 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1912 -1.2397 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9335 -2.4218 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7709 -3.5438 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6215 -4.6547 -0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6262 -4.4663 -0.7828 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5797 -5.4920 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2582 -6.8510 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2654 -7.8245 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6091 -7.4485 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9378 -6.0943 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9270 -5.1267 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6451 -8.5075 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4423 -9.7011 -0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8940 -8.0146 -0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7630 -3.5331 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9934 -2.3801 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2735 -1.2195 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7110 -0.0271 -0.9761 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0943 -2.4436 -2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4947 -2.2577 -1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0657 -3.2695 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3245 -3.1006 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0054 -1.8933 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4658 -0.8479 -1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2806 0.4309 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5543 1.7208 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8893 1.9213 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1446 3.0840 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3781 3.2959 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0861 2.9265 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0264 3.9337 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5307 1.5976 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4120 0.6445 1.7553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0805 4.0619 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7806 3.9170 -2.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6972 4.8973 -3.0413 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5088 5.8609 -3.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4369 6.0220 -2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1252 6.8428 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0286 6.9914 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2656 6.3368 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6022 5.5551 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6963 5.4106 -2.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2443 6.4405 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3512 5.9344 1.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7834 7.1648 2.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5031 2.7424 -2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9638 0.9348 0.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2113 -1.0616 -2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5657 -0.1032 -2.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8884 -4.0744 0.3124 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2219 -5.0852 -0.3434 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8754 -6.0035 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2217 -6.3034 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9060 -7.2080 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2412 -7.8319 2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8891 -7.5488 2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2116 -6.6443 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9272 -8.7852 3.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4136 -9.3732 3.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2274 -8.9492 2.7523 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7020 9.4261 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8028 7.5178 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0405 5.8053 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7611 5.5398 3.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5351 7.2487 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8276 2.0590 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1115 -0.5001 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5381 -0.0394 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6851 -2.4670 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2206 -7.1538 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9961 -8.8728 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9726 -5.7765 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1913 -4.0734 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4643 -8.8126 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6079 -4.4259 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0744 -0.1539 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0734 -3.4144 -2.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1366 -1.7160 -3.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5238 -4.1921 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9698 -1.7648 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1667 0.3873 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6713 0.4612 -2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8396 2.7483 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4752 4.3469 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7088 4.9699 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0587 -0.1903 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4832 4.9582 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1651 7.3524 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7546 7.6173 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5658 5.0516 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9600 4.8041 -2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5159 7.1307 2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0179 2.6257 -3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0569 0.8076 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1349 0.6784 -2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7431 -5.8153 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9558 -7.4122 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3579 -8.0250 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1605 -6.4244 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5472 -9.5846 3.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 2 3 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 3 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 24 27 1 0 + 27 28 2 0 + 27 29 1 0 + 18 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 1 0 + 31 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 2 0 + 43 44 1 0 + 44 45 1 0 + 45 46 2 0 + 45 47 1 0 + 47 48 1 0 + 43 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 2 3 + 52 53 1 0 + 53 54 1 0 + 54 55 2 0 + 55 56 1 0 + 56 57 2 0 + 57 58 1 0 + 56 59 1 0 + 59 60 2 0 + 59 61 1 0 + 50 62 1 0 + 42 63 1 0 + 39 64 1 0 + 64 65 1 0 + 37 66 1 0 + 66 67 2 0 + 67 68 1 0 + 68 69 1 0 + 69 70 2 0 + 70 71 1 0 + 71 72 2 0 + 72 73 1 0 + 71 74 1 0 + 74 75 2 0 + 74 76 1 0 + 9 4 2 0 + 46 12 1 0 + 58 53 2 0 + 73 68 2 0 + 47 14 2 0 + 32 16 2 0 + 64 35 2 0 + 26 21 2 0 + 62 41 2 0 + 1 77 1 0 + 5 78 1 0 + 6 79 1 0 + 8 80 1 0 + 9 81 1 0 + 13 82 1 0 + 15 83 1 0 + 15 84 1 0 + 17 85 1 0 + 22 86 1 0 + 23 87 1 0 + 25 88 1 0 + 26 89 1 0 + 29 90 1 0 + 30 91 1 0 + 33 92 1 0 + 34 93 1 0 + 34 94 1 0 + 36 95 1 0 + 38 96 1 0 + 40 97 1 0 + 40 98 1 0 + 44 99 1 0 + 44100 1 0 + 46101 1 0 + 48102 1 0 + 49103 1 0 + 54104 1 0 + 55105 1 0 + 57106 1 0 + 58107 1 0 + 61108 1 0 + 62109 1 0 + 63110 1 0 + 65111 1 0 + 69112 1 0 + 70113 1 0 + 72114 1 0 + 73115 1 0 + 76116 1 0 +M END diff --git a/structures_3d/AMOUYXPXEAIHDJ-UHFFFAOYSA-N.xyz b/structures_3d/AMOUYXPXEAIHDJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ad94200ba0c4fb8cbeaab348da74e04bae3ba692 --- /dev/null +++ b/structures_3d/AMOUYXPXEAIHDJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,118 @@ +116 + +O -9.047084 8.740620 1.942841 +C -8.353523 8.530481 0.809653 +O -8.608431 9.135375 -0.214883 +C -7.289119 7.509421 0.977173 +C -6.576237 7.098861 -0.158093 +C -5.569473 6.131986 -0.042256 +C -5.254798 5.571959 1.204661 +C -5.981494 5.985640 2.329834 +C -6.988674 6.950503 2.223519 +N -4.294980 4.555304 1.384781 +N -3.295448 4.678904 0.640501 +C -2.379509 3.633625 0.890748 +C -2.779398 2.294179 0.946636 +C -1.879084 1.259144 1.263300 +C -2.446336 -0.134635 1.428491 +C -2.191221 -1.239700 0.415297 +C -2.933466 -2.421752 0.612702 +C -2.770943 -3.543817 -0.203271 +N -3.621482 -4.654701 -0.059851 +N -4.626189 -4.466334 -0.782847 +C -5.579715 -5.492041 -0.686489 +C -5.258182 -6.851015 -0.800662 +C -6.265354 -7.824535 -0.786919 +C -7.609077 -7.448513 -0.667005 +C -7.937832 -6.094304 -0.545007 +C -6.926980 -5.126700 -0.559772 +C -8.645078 -8.507500 -0.699570 +O -8.442281 -9.701095 -0.805839 +O -9.894034 -8.014637 -0.602114 +C -1.763017 -3.533136 -1.168035 +C -0.993397 -2.380066 -1.398044 +C -1.273519 -1.219477 -0.644738 +O -0.711023 -0.027099 -0.976106 +C 0.094296 -2.443560 -2.456410 +C 1.494678 -2.257745 -1.893525 +C 2.065714 -3.269537 -1.107662 +C 3.324472 -3.100582 -0.525471 +C 4.005386 -1.893341 -0.718674 +C 3.465822 -0.847882 -1.491176 +C 4.280628 0.430911 -1.615041 +C 3.554338 1.720817 -1.294799 +C 2.889307 1.921321 -0.079145 +C 2.144554 3.084017 0.171392 +C 1.378147 3.295897 1.461182 +C -0.086111 2.926486 1.347769 +C -1.026449 3.933669 1.066407 +C -0.530721 1.597631 1.464836 +O 0.411973 0.644532 1.755259 +C 2.080506 4.061934 -0.833014 +C 2.780553 3.917015 -2.033809 +N 2.697159 4.897292 -3.041260 +N 3.508764 5.860857 -3.065579 +C 4.436896 6.021969 -2.018772 +C 4.125206 6.842811 -0.926785 +C 5.028631 6.991441 0.132426 +C 6.265631 6.336815 0.092801 +C 6.602217 5.555059 -1.018820 +C 5.696341 5.410565 -2.075032 +C 7.244336 6.440457 1.200319 +O 8.351173 5.934359 1.224444 +O 6.783401 7.164799 2.236456 +C 3.503145 2.742407 -2.257927 +O 2.963782 0.934774 0.863073 +C 2.211297 -1.061600 -2.083780 +O 1.565680 -0.103214 -2.820739 +N 3.888379 -4.074390 0.312423 +N 4.221870 -5.085193 -0.343443 +C 4.875418 -6.003508 0.498887 +C 6.221741 -6.303404 0.264834 +C 6.906022 -7.208024 1.085067 +C 6.241160 -7.831858 2.147393 +C 4.889084 -7.548837 2.376018 +C 4.211581 -6.644282 1.552829 +C 6.927234 -8.785184 3.054565 +O 6.413567 -9.373175 3.987959 +O 8.227439 -8.949228 2.752338 +H -9.702025 9.426085 1.692464 +H -6.802754 7.517837 -1.136072 +H -5.040510 5.805326 -0.936333 +H -5.761069 5.539830 3.299814 +H -7.535091 7.248718 3.114208 +H -3.827551 2.059034 0.770972 +H -2.111460 -0.500129 2.409478 +H -3.538053 -0.039362 1.528770 +H -3.685147 -2.467019 1.399112 +H -4.220571 -7.153802 -0.924246 +H -5.996051 -8.872751 -0.890004 +H -8.972605 -5.776547 -0.457451 +H -7.191338 -4.073432 -0.490380 +H -10.464275 -8.812634 -0.654329 +H -1.607950 -4.425881 -1.767505 +H 0.074373 -0.153853 -1.544148 +H 0.073360 -3.414390 -2.969501 +H -0.136599 -1.716019 -3.243842 +H 1.523847 -4.192112 -0.924444 +H 4.969761 -1.764834 -0.229028 +H 5.166651 0.387320 -0.970179 +H 4.671305 0.461193 -2.642513 +H 1.839565 2.748335 2.293103 +H 1.475227 4.346851 1.762610 +H -0.708845 4.969937 0.986249 +H -0.058749 -0.190349 1.949858 +H 1.483165 4.958207 -0.682898 +H 3.165059 7.352382 -0.894823 +H 4.754601 7.617330 0.979719 +H 7.565763 5.051557 -1.067281 +H 5.960001 4.804100 -2.936650 +H 7.515875 7.130655 2.886856 +H 4.017940 2.625673 -3.208060 +H 2.056854 0.807560 1.214574 +H 2.134894 0.678387 -2.918676 +H 6.743072 -5.815272 -0.556316 +H 7.955814 -7.412170 0.889879 +H 4.357913 -8.024997 3.199044 +H 3.160491 -6.424398 1.738301 +H 8.547244 -9.584602 3.428017 diff --git a/structures_3d/AMQJEAYHLZJPGS-UHFFFAOYSA-N.pdb b/structures_3d/AMQJEAYHLZJPGS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..01cca9cf0ce063e9af302aa719883ecb7bd46cb6 --- /dev/null +++ b/structures_3d/AMQJEAYHLZJPGS-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 C1 UNL 1 2.084 -0.441 -0.072 1.00 0.00 C +HETATM 2 C2 UNL 1 1.207 0.628 -0.716 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.185 0.787 -0.094 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.045 -0.473 -0.201 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.452 -0.230 0.321 1.00 0.00 C +HETATM 6 O1 UNL 1 2.308 -0.162 1.302 1.00 0.00 O +HETATM 7 H1 UNL 1 1.652 -1.441 -0.167 1.00 0.00 H +HETATM 8 H2 UNL 1 3.060 -0.458 -0.568 1.00 0.00 H +HETATM 9 H3 UNL 1 1.717 1.595 -0.630 1.00 0.00 H +HETATM 10 H4 UNL 1 1.105 0.411 -1.785 1.00 0.00 H +HETATM 11 H5 UNL 1 -0.095 1.087 0.957 1.00 0.00 H +HETATM 12 H6 UNL 1 -0.694 1.612 -0.608 1.00 0.00 H +HETATM 13 H7 UNL 1 -1.100 -0.799 -1.246 1.00 0.00 H +HETATM 14 H8 UNL 1 -0.595 -1.290 0.373 1.00 0.00 H +HETATM 15 H9 UNL 1 -3.050 -1.144 0.240 1.00 0.00 H +HETATM 16 H10 UNL 1 -2.434 0.071 1.374 1.00 0.00 H +HETATM 17 H11 UNL 1 -2.954 0.556 -0.252 1.00 0.00 H +HETATM 18 H12 UNL 1 1.471 -0.310 1.773 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 5 13 14 +CONECT 5 15 16 17 +CONECT 6 18 +END diff --git a/structures_3d/AMQJEAYHLZJPGS-UHFFFAOYSA-N.sdf b/structures_3d/AMQJEAYHLZJPGS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b6ce60bc840a9343698a82e766620a1ce8be27ae --- /dev/null +++ b/structures_3d/AMQJEAYHLZJPGS-UHFFFAOYSA-N.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 18 17 0 0 0 0 0 0 0 0999 V2000 + 2.0843 -0.4406 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2065 0.6281 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1853 0.7868 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0447 -0.4731 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4525 -0.2301 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3082 -0.1615 1.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6521 -1.4412 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0601 -0.4579 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7171 1.5955 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1049 0.4113 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0952 1.0868 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6938 1.6123 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1005 -0.7989 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5952 -1.2903 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0499 -1.1436 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4335 0.0707 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9541 0.5558 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4714 -0.3101 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 +M END diff --git a/structures_3d/AMQJEAYHLZJPGS-UHFFFAOYSA-N.xyz b/structures_3d/AMQJEAYHLZJPGS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a25e90a78edf1dda6aa6660c509a29919adfdff1 --- /dev/null +++ b/structures_3d/AMQJEAYHLZJPGS-UHFFFAOYSA-N.xyz @@ -0,0 +1,20 @@ +18 + +C 2.084295 -0.440626 -0.072295 +C 1.206542 0.628090 -0.715519 +C -0.185300 0.786789 -0.093870 +C -1.044687 -0.473106 -0.201031 +C -2.452479 -0.230090 0.321465 +O 2.308171 -0.161508 1.301695 +H 1.652079 -1.441245 -0.167075 +H 3.060098 -0.457931 -0.568245 +H 1.717138 1.595476 -0.630324 +H 1.104937 0.411287 -1.785397 +H -0.095173 1.086833 0.956794 +H -0.693847 1.612301 -0.607845 +H -1.100469 -0.798882 -1.246057 +H -0.595174 -1.290327 0.373032 +H -3.049859 -1.143552 0.239735 +H -2.433524 0.070724 1.373852 +H -2.954106 0.555820 -0.252161 +H 1.471358 -0.310053 1.773248 diff --git a/structures_3d/AOJJSUZBOXZQNB-TZSSRYMLSA-N.pdb b/structures_3d/AOJJSUZBOXZQNB-TZSSRYMLSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..914ba6b028146ec6486980d6a3ebd9b087e39d8b --- /dev/null +++ b/structures_3d/AOJJSUZBOXZQNB-TZSSRYMLSA-N.pdb @@ -0,0 +1,104 @@ +HETATM 1 C1 UNL 1 -5.637 -1.133 -1.159 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.498 -1.496 -0.212 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.987 -2.391 0.946 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.999 -2.392 2.148 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.636 -1.875 1.699 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.720 -0.504 1.016 1.00 0.00 C +HETATM 7 O1 UNL 1 -3.943 -0.289 0.304 1.00 0.00 O +HETATM 8 O2 UNL 1 -1.617 -0.416 0.111 1.00 0.00 O +HETATM 9 C7 UNL 1 -1.201 0.929 -0.155 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.896 1.335 -1.457 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.469 2.698 -1.986 1.00 0.00 C +HETATM 12 C10 UNL 1 0.048 2.950 -1.918 1.00 0.00 C +HETATM 13 C11 UNL 1 0.884 1.870 -1.254 1.00 0.00 C +HETATM 14 C12 UNL 1 0.314 0.963 -0.335 1.00 0.00 C +HETATM 15 C13 UNL 1 1.179 0.139 0.416 1.00 0.00 C +HETATM 16 C14 UNL 1 2.565 0.093 0.159 1.00 0.00 C +HETATM 17 C15 UNL 1 3.106 0.944 -0.794 1.00 0.00 C +HETATM 18 C16 UNL 1 2.272 1.844 -1.476 1.00 0.00 C +HETATM 19 O3 UNL 1 2.765 2.730 -2.397 1.00 0.00 O +HETATM 20 C17 UNL 1 4.554 0.924 -1.056 1.00 0.00 C +HETATM 21 O4 UNL 1 5.035 1.735 -1.843 1.00 0.00 O +HETATM 22 C18 UNL 1 5.415 -0.066 -0.383 1.00 0.00 C +HETATM 23 C19 UNL 1 4.885 -0.964 0.547 1.00 0.00 C +HETATM 24 C20 UNL 1 3.440 -0.862 0.885 1.00 0.00 C +HETATM 25 O5 UNL 1 2.920 -1.559 1.754 1.00 0.00 O +HETATM 26 C21 UNL 1 5.733 -1.928 1.137 1.00 0.00 C +HETATM 27 C22 UNL 1 7.093 -1.947 0.797 1.00 0.00 C +HETATM 28 C23 UNL 1 7.614 -1.032 -0.116 1.00 0.00 C +HETATM 29 C24 UNL 1 6.777 -0.095 -0.709 1.00 0.00 C +HETATM 30 O6 UNL 1 5.170 -2.827 2.000 1.00 0.00 O +HETATM 31 C25 UNL 1 6.015 -3.744 2.689 1.00 0.00 C +HETATM 32 O7 UNL 1 0.631 -0.589 1.443 1.00 0.00 O +HETATM 33 C26 UNL 1 -2.196 3.806 -1.191 1.00 0.00 C +HETATM 34 O8 UNL 1 -2.062 3.926 0.032 1.00 0.00 O +HETATM 35 C27 UNL 1 -3.099 4.757 -1.971 1.00 0.00 C +HETATM 36 O9 UNL 1 -3.577 5.831 -1.159 1.00 0.00 O +HETATM 37 O10 UNL 1 -1.888 2.759 -3.361 1.00 0.00 O +HETATM 38 N1 UNL 1 -4.491 -1.605 3.290 1.00 0.00 N +HETATM 39 O11 UNL 1 -5.185 -3.732 0.468 1.00 0.00 O +HETATM 40 H1 UNL 1 -6.404 -0.532 -0.652 1.00 0.00 H +HETATM 41 H2 UNL 1 -5.261 -0.528 -1.995 1.00 0.00 H +HETATM 42 H3 UNL 1 -6.104 -2.034 -1.571 1.00 0.00 H +HETATM 43 H4 UNL 1 -3.742 -2.022 -0.814 1.00 0.00 H +HETATM 44 H5 UNL 1 -5.973 -2.048 1.288 1.00 0.00 H +HETATM 45 H6 UNL 1 -3.872 -3.422 2.506 1.00 0.00 H +HETATM 46 H7 UNL 1 -1.925 -1.827 2.534 1.00 0.00 H +HETATM 47 H8 UNL 1 -2.193 -2.607 1.007 1.00 0.00 H +HETATM 48 H9 UNL 1 -2.651 0.269 1.794 1.00 0.00 H +HETATM 49 H10 UNL 1 -1.450 1.598 0.676 1.00 0.00 H +HETATM 50 H11 UNL 1 -1.709 0.566 -2.221 1.00 0.00 H +HETATM 51 H12 UNL 1 -2.985 1.318 -1.324 1.00 0.00 H +HETATM 52 H13 UNL 1 0.252 3.880 -1.362 1.00 0.00 H +HETATM 53 H14 UNL 1 0.428 3.121 -2.939 1.00 0.00 H +HETATM 54 H15 UNL 1 3.743 2.627 -2.447 1.00 0.00 H +HETATM 55 H16 UNL 1 7.779 -2.675 1.221 1.00 0.00 H +HETATM 56 H17 UNL 1 8.671 -1.059 -0.373 1.00 0.00 H +HETATM 57 H18 UNL 1 7.193 0.608 -1.430 1.00 0.00 H +HETATM 58 H19 UNL 1 5.387 -4.356 3.349 1.00 0.00 H +HETATM 59 H20 UNL 1 6.744 -3.212 3.310 1.00 0.00 H +HETATM 60 H21 UNL 1 6.503 -4.425 1.981 1.00 0.00 H +HETATM 61 H22 UNL 1 1.329 -1.166 1.833 1.00 0.00 H +HETATM 62 H23 UNL 1 -3.967 4.205 -2.341 1.00 0.00 H +HETATM 63 H24 UNL 1 -2.541 5.197 -2.804 1.00 0.00 H +HETATM 64 H25 UNL 1 -3.629 5.477 -0.246 1.00 0.00 H +HETATM 65 H26 UNL 1 -1.359 2.114 -3.869 1.00 0.00 H +HETATM 66 H27 UNL 1 -3.866 -1.741 4.085 1.00 0.00 H +HETATM 67 H28 UNL 1 -5.400 -1.974 3.589 1.00 0.00 H +HETATM 68 H29 UNL 1 -4.314 -4.134 0.309 1.00 0.00 H +CONECT 1 2 40 41 42 +CONECT 2 3 7 43 +CONECT 3 4 39 44 +CONECT 4 5 38 45 +CONECT 5 6 46 47 +CONECT 6 7 8 48 +CONECT 8 9 +CONECT 9 10 14 49 +CONECT 10 11 50 51 +CONECT 11 12 33 37 +CONECT 12 13 52 53 +CONECT 13 14 14 18 +CONECT 14 15 +CONECT 15 16 16 32 +CONECT 16 17 24 +CONECT 17 18 18 20 +CONECT 18 19 +CONECT 19 54 +CONECT 20 21 21 22 +CONECT 22 23 29 29 +CONECT 23 24 26 26 +CONECT 24 25 25 +CONECT 26 27 30 +CONECT 27 28 28 55 +CONECT 28 29 56 +CONECT 29 57 +CONECT 30 31 +CONECT 31 58 59 60 +CONECT 32 61 +CONECT 33 34 34 35 +CONECT 35 36 62 63 +CONECT 36 64 +CONECT 37 65 +CONECT 38 66 67 +CONECT 39 68 +END diff --git a/structures_3d/AOJJSUZBOXZQNB-TZSSRYMLSA-N.sdf b/structures_3d/AOJJSUZBOXZQNB-TZSSRYMLSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0e1ad339553f6a85368e7988479a3719290320fb --- /dev/null +++ b/structures_3d/AOJJSUZBOXZQNB-TZSSRYMLSA-N.sdf @@ -0,0 +1,145 @@ + + RDKit 3D + + 68 72 0 0 0 0 0 0 0 0999 V2000 + -5.6368 -1.1333 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4981 -1.4956 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9872 -2.3908 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9987 -2.3921 2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6357 -1.8751 1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7197 -0.5041 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9431 -0.2888 0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6170 -0.4164 0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2007 0.9286 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8963 1.3348 -1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4692 2.6985 -1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0480 2.9502 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8837 1.8698 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3143 0.9632 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1795 0.1388 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5650 0.0928 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1060 0.9435 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2722 1.8442 -1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7654 2.7303 -2.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5542 0.9236 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0354 1.7351 -1.8434 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4147 -0.0658 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8851 -0.9644 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4401 -0.8621 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9195 -1.5589 1.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7331 -1.9283 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0931 -1.9469 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6137 -1.0325 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7774 -0.0951 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1697 -2.8275 2.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0148 -3.7437 2.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6311 -0.5892 1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1959 3.8056 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0622 3.9256 0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0990 4.7572 -1.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5767 5.8305 -1.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8878 2.7586 -3.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4905 -1.6052 3.2902 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1852 -3.7324 0.4676 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4040 -0.5315 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2609 -0.5278 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1044 -2.0339 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7420 -2.0219 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9729 -2.0483 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8722 -3.4223 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9252 -1.8272 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1928 -2.6073 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6512 0.2692 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4503 1.5981 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7089 0.5661 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9849 1.3180 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2517 3.8796 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4279 3.1207 -2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7430 2.6266 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7786 -2.6747 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6713 -1.0590 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1930 0.6085 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3868 -4.3563 3.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7445 -3.2123 3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5035 -4.4249 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3293 -1.1657 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9674 4.2052 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5407 5.1968 -2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6288 5.4768 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3591 2.1140 -3.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8661 -1.7408 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4001 -1.9745 3.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3139 -4.1339 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 17 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 23 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 26 30 1 0 + 30 31 1 0 + 15 32 1 0 + 11 33 1 0 + 33 34 2 0 + 33 35 1 0 + 35 36 1 0 + 11 37 1 0 + 4 38 1 0 + 3 39 1 0 + 7 2 1 0 + 14 9 1 0 + 18 13 1 0 + 24 16 1 0 + 29 22 2 0 + 1 40 1 0 + 1 41 1 0 + 1 42 1 0 + 2 43 1 0 + 3 44 1 0 + 4 45 1 0 + 5 46 1 0 + 5 47 1 0 + 6 48 1 0 + 9 49 1 0 + 10 50 1 0 + 10 51 1 0 + 12 52 1 0 + 12 53 1 0 + 19 54 1 0 + 27 55 1 0 + 28 56 1 0 + 29 57 1 0 + 31 58 1 0 + 31 59 1 0 + 31 60 1 0 + 32 61 1 0 + 35 62 1 0 + 35 63 1 0 + 36 64 1 0 + 37 65 1 0 + 38 66 1 0 + 38 67 1 0 + 39 68 1 0 +M END diff --git a/structures_3d/AOJJSUZBOXZQNB-TZSSRYMLSA-N.xyz b/structures_3d/AOJJSUZBOXZQNB-TZSSRYMLSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d1137ee121220af11dd20f86c16ddc707d9703a6 --- /dev/null +++ b/structures_3d/AOJJSUZBOXZQNB-TZSSRYMLSA-N.xyz @@ -0,0 +1,70 @@ +68 + +C -5.636803 -1.133348 -1.158766 +C -4.498149 -1.495600 -0.211927 +C -4.987198 -2.390772 0.945613 +C -3.998685 -2.392139 2.147743 +C -2.635678 -1.875083 1.699412 +C -2.719699 -0.504063 1.015572 +O -3.943081 -0.288843 0.304181 +O -1.617049 -0.416428 0.110815 +C -1.200713 0.928551 -0.154651 +C -1.896284 1.334816 -1.457394 +C -1.469155 2.698486 -1.985786 +C 0.047980 2.950240 -1.917978 +C 0.883712 1.869824 -1.253714 +C 0.314295 0.963211 -0.334927 +C 1.179465 0.138837 0.415710 +C 2.565010 0.092759 0.158515 +C 3.106048 0.943549 -0.794360 +C 2.272166 1.844213 -1.475983 +O 2.765412 2.730343 -2.397356 +C 4.554180 0.923588 -1.055529 +O 5.035429 1.735060 -1.843429 +C 5.414653 -0.065828 -0.382763 +C 4.885111 -0.964366 0.546877 +C 3.440058 -0.862142 0.885036 +O 2.919514 -1.558851 1.753925 +C 5.733067 -1.928347 1.137029 +C 7.093147 -1.946921 0.796783 +C 7.613733 -1.032476 -0.116105 +C 6.777431 -0.095105 -0.709351 +O 5.169686 -2.827473 2.000127 +C 6.014788 -3.743659 2.688918 +O 0.631115 -0.589218 1.443220 +C -2.195913 3.805562 -1.190589 +O -2.062220 3.925603 0.031694 +C -3.099039 4.757164 -1.971421 +O -3.576729 5.830550 -1.159122 +O -1.887817 2.758632 -3.360551 +N -4.490524 -1.605175 3.290205 +O -5.185232 -3.732405 0.467586 +H -6.403972 -0.531514 -0.652038 +H -5.260876 -0.527816 -1.994963 +H -6.104433 -2.033930 -1.571102 +H -3.741980 -2.021853 -0.813532 +H -5.972870 -2.048262 1.287718 +H -3.872184 -3.422289 2.506237 +H -1.925169 -1.827221 2.533605 +H -2.192849 -2.607324 1.007158 +H -2.651164 0.269183 1.793696 +H -1.450285 1.598143 0.675982 +H -1.708942 0.566086 -2.221237 +H -2.984855 1.317970 -1.324115 +H 0.251712 3.879585 -1.362167 +H 0.427865 3.120717 -2.938660 +H 3.742982 2.626560 -2.447206 +H 7.778620 -2.674746 1.220786 +H 8.671267 -1.059019 -0.372985 +H 7.193037 0.608499 -1.430064 +H 5.386772 -4.356265 3.348831 +H 6.744484 -3.212336 3.309926 +H 6.503469 -4.424894 1.980870 +H 1.329329 -1.165651 1.832997 +H -3.967374 4.205194 -2.341103 +H -2.540724 5.196844 -2.803741 +H -3.628784 5.476827 -0.245871 +H -1.359054 2.113956 -3.869466 +H -3.866069 -1.740788 4.085309 +H -5.400072 -1.974473 3.588616 +H -4.313911 -4.133924 0.309260 diff --git a/structures_3d/AOJJSUZBOXZQNB-VTZDEGQISA-N.pdb b/structures_3d/AOJJSUZBOXZQNB-VTZDEGQISA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..914ba6b028146ec6486980d6a3ebd9b087e39d8b --- /dev/null +++ b/structures_3d/AOJJSUZBOXZQNB-VTZDEGQISA-N.pdb @@ -0,0 +1,104 @@ +HETATM 1 C1 UNL 1 -5.637 -1.133 -1.159 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.498 -1.496 -0.212 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.987 -2.391 0.946 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.999 -2.392 2.148 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.636 -1.875 1.699 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.720 -0.504 1.016 1.00 0.00 C +HETATM 7 O1 UNL 1 -3.943 -0.289 0.304 1.00 0.00 O +HETATM 8 O2 UNL 1 -1.617 -0.416 0.111 1.00 0.00 O +HETATM 9 C7 UNL 1 -1.201 0.929 -0.155 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.896 1.335 -1.457 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.469 2.698 -1.986 1.00 0.00 C +HETATM 12 C10 UNL 1 0.048 2.950 -1.918 1.00 0.00 C +HETATM 13 C11 UNL 1 0.884 1.870 -1.254 1.00 0.00 C +HETATM 14 C12 UNL 1 0.314 0.963 -0.335 1.00 0.00 C +HETATM 15 C13 UNL 1 1.179 0.139 0.416 1.00 0.00 C +HETATM 16 C14 UNL 1 2.565 0.093 0.159 1.00 0.00 C +HETATM 17 C15 UNL 1 3.106 0.944 -0.794 1.00 0.00 C +HETATM 18 C16 UNL 1 2.272 1.844 -1.476 1.00 0.00 C +HETATM 19 O3 UNL 1 2.765 2.730 -2.397 1.00 0.00 O +HETATM 20 C17 UNL 1 4.554 0.924 -1.056 1.00 0.00 C +HETATM 21 O4 UNL 1 5.035 1.735 -1.843 1.00 0.00 O +HETATM 22 C18 UNL 1 5.415 -0.066 -0.383 1.00 0.00 C +HETATM 23 C19 UNL 1 4.885 -0.964 0.547 1.00 0.00 C +HETATM 24 C20 UNL 1 3.440 -0.862 0.885 1.00 0.00 C +HETATM 25 O5 UNL 1 2.920 -1.559 1.754 1.00 0.00 O +HETATM 26 C21 UNL 1 5.733 -1.928 1.137 1.00 0.00 C +HETATM 27 C22 UNL 1 7.093 -1.947 0.797 1.00 0.00 C +HETATM 28 C23 UNL 1 7.614 -1.032 -0.116 1.00 0.00 C +HETATM 29 C24 UNL 1 6.777 -0.095 -0.709 1.00 0.00 C +HETATM 30 O6 UNL 1 5.170 -2.827 2.000 1.00 0.00 O +HETATM 31 C25 UNL 1 6.015 -3.744 2.689 1.00 0.00 C +HETATM 32 O7 UNL 1 0.631 -0.589 1.443 1.00 0.00 O +HETATM 33 C26 UNL 1 -2.196 3.806 -1.191 1.00 0.00 C +HETATM 34 O8 UNL 1 -2.062 3.926 0.032 1.00 0.00 O +HETATM 35 C27 UNL 1 -3.099 4.757 -1.971 1.00 0.00 C +HETATM 36 O9 UNL 1 -3.577 5.831 -1.159 1.00 0.00 O +HETATM 37 O10 UNL 1 -1.888 2.759 -3.361 1.00 0.00 O +HETATM 38 N1 UNL 1 -4.491 -1.605 3.290 1.00 0.00 N +HETATM 39 O11 UNL 1 -5.185 -3.732 0.468 1.00 0.00 O +HETATM 40 H1 UNL 1 -6.404 -0.532 -0.652 1.00 0.00 H +HETATM 41 H2 UNL 1 -5.261 -0.528 -1.995 1.00 0.00 H +HETATM 42 H3 UNL 1 -6.104 -2.034 -1.571 1.00 0.00 H +HETATM 43 H4 UNL 1 -3.742 -2.022 -0.814 1.00 0.00 H +HETATM 44 H5 UNL 1 -5.973 -2.048 1.288 1.00 0.00 H +HETATM 45 H6 UNL 1 -3.872 -3.422 2.506 1.00 0.00 H +HETATM 46 H7 UNL 1 -1.925 -1.827 2.534 1.00 0.00 H +HETATM 47 H8 UNL 1 -2.193 -2.607 1.007 1.00 0.00 H +HETATM 48 H9 UNL 1 -2.651 0.269 1.794 1.00 0.00 H +HETATM 49 H10 UNL 1 -1.450 1.598 0.676 1.00 0.00 H +HETATM 50 H11 UNL 1 -1.709 0.566 -2.221 1.00 0.00 H +HETATM 51 H12 UNL 1 -2.985 1.318 -1.324 1.00 0.00 H +HETATM 52 H13 UNL 1 0.252 3.880 -1.362 1.00 0.00 H +HETATM 53 H14 UNL 1 0.428 3.121 -2.939 1.00 0.00 H +HETATM 54 H15 UNL 1 3.743 2.627 -2.447 1.00 0.00 H +HETATM 55 H16 UNL 1 7.779 -2.675 1.221 1.00 0.00 H +HETATM 56 H17 UNL 1 8.671 -1.059 -0.373 1.00 0.00 H +HETATM 57 H18 UNL 1 7.193 0.608 -1.430 1.00 0.00 H +HETATM 58 H19 UNL 1 5.387 -4.356 3.349 1.00 0.00 H +HETATM 59 H20 UNL 1 6.744 -3.212 3.310 1.00 0.00 H +HETATM 60 H21 UNL 1 6.503 -4.425 1.981 1.00 0.00 H +HETATM 61 H22 UNL 1 1.329 -1.166 1.833 1.00 0.00 H +HETATM 62 H23 UNL 1 -3.967 4.205 -2.341 1.00 0.00 H +HETATM 63 H24 UNL 1 -2.541 5.197 -2.804 1.00 0.00 H +HETATM 64 H25 UNL 1 -3.629 5.477 -0.246 1.00 0.00 H +HETATM 65 H26 UNL 1 -1.359 2.114 -3.869 1.00 0.00 H +HETATM 66 H27 UNL 1 -3.866 -1.741 4.085 1.00 0.00 H +HETATM 67 H28 UNL 1 -5.400 -1.974 3.589 1.00 0.00 H +HETATM 68 H29 UNL 1 -4.314 -4.134 0.309 1.00 0.00 H +CONECT 1 2 40 41 42 +CONECT 2 3 7 43 +CONECT 3 4 39 44 +CONECT 4 5 38 45 +CONECT 5 6 46 47 +CONECT 6 7 8 48 +CONECT 8 9 +CONECT 9 10 14 49 +CONECT 10 11 50 51 +CONECT 11 12 33 37 +CONECT 12 13 52 53 +CONECT 13 14 14 18 +CONECT 14 15 +CONECT 15 16 16 32 +CONECT 16 17 24 +CONECT 17 18 18 20 +CONECT 18 19 +CONECT 19 54 +CONECT 20 21 21 22 +CONECT 22 23 29 29 +CONECT 23 24 26 26 +CONECT 24 25 25 +CONECT 26 27 30 +CONECT 27 28 28 55 +CONECT 28 29 56 +CONECT 29 57 +CONECT 30 31 +CONECT 31 58 59 60 +CONECT 32 61 +CONECT 33 34 34 35 +CONECT 35 36 62 63 +CONECT 36 64 +CONECT 37 65 +CONECT 38 66 67 +CONECT 39 68 +END diff --git a/structures_3d/AOJJSUZBOXZQNB-VTZDEGQISA-N.sdf b/structures_3d/AOJJSUZBOXZQNB-VTZDEGQISA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0e1ad339553f6a85368e7988479a3719290320fb --- /dev/null +++ b/structures_3d/AOJJSUZBOXZQNB-VTZDEGQISA-N.sdf @@ -0,0 +1,145 @@ + + RDKit 3D + + 68 72 0 0 0 0 0 0 0 0999 V2000 + -5.6368 -1.1333 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4981 -1.4956 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9872 -2.3908 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9987 -2.3921 2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6357 -1.8751 1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7197 -0.5041 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9431 -0.2888 0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6170 -0.4164 0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2007 0.9286 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8963 1.3348 -1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4692 2.6985 -1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0480 2.9502 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8837 1.8698 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3143 0.9632 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1795 0.1388 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5650 0.0928 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1060 0.9435 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2722 1.8442 -1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7654 2.7303 -2.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5542 0.9236 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0354 1.7351 -1.8434 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4147 -0.0658 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8851 -0.9644 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4401 -0.8621 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9195 -1.5589 1.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7331 -1.9283 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0931 -1.9469 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6137 -1.0325 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7774 -0.0951 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1697 -2.8275 2.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0148 -3.7437 2.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6311 -0.5892 1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1959 3.8056 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0622 3.9256 0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0990 4.7572 -1.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5767 5.8305 -1.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8878 2.7586 -3.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4905 -1.6052 3.2902 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1852 -3.7324 0.4676 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4040 -0.5315 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2609 -0.5278 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1044 -2.0339 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7420 -2.0219 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9729 -2.0483 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8722 -3.4223 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9252 -1.8272 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1928 -2.6073 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6512 0.2692 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4503 1.5981 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7089 0.5661 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9849 1.3180 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2517 3.8796 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4279 3.1207 -2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7430 2.6266 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7786 -2.6747 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6713 -1.0590 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1930 0.6085 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3868 -4.3563 3.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7445 -3.2123 3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5035 -4.4249 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3293 -1.1657 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9674 4.2052 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5407 5.1968 -2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6288 5.4768 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3591 2.1140 -3.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8661 -1.7408 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4001 -1.9745 3.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3139 -4.1339 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 17 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 23 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 26 30 1 0 + 30 31 1 0 + 15 32 1 0 + 11 33 1 0 + 33 34 2 0 + 33 35 1 0 + 35 36 1 0 + 11 37 1 0 + 4 38 1 0 + 3 39 1 0 + 7 2 1 0 + 14 9 1 0 + 18 13 1 0 + 24 16 1 0 + 29 22 2 0 + 1 40 1 0 + 1 41 1 0 + 1 42 1 0 + 2 43 1 0 + 3 44 1 0 + 4 45 1 0 + 5 46 1 0 + 5 47 1 0 + 6 48 1 0 + 9 49 1 0 + 10 50 1 0 + 10 51 1 0 + 12 52 1 0 + 12 53 1 0 + 19 54 1 0 + 27 55 1 0 + 28 56 1 0 + 29 57 1 0 + 31 58 1 0 + 31 59 1 0 + 31 60 1 0 + 32 61 1 0 + 35 62 1 0 + 35 63 1 0 + 36 64 1 0 + 37 65 1 0 + 38 66 1 0 + 38 67 1 0 + 39 68 1 0 +M END diff --git a/structures_3d/AOJJSUZBOXZQNB-VTZDEGQISA-N.xyz b/structures_3d/AOJJSUZBOXZQNB-VTZDEGQISA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d1137ee121220af11dd20f86c16ddc707d9703a6 --- /dev/null +++ b/structures_3d/AOJJSUZBOXZQNB-VTZDEGQISA-N.xyz @@ -0,0 +1,70 @@ +68 + +C -5.636803 -1.133348 -1.158766 +C -4.498149 -1.495600 -0.211927 +C -4.987198 -2.390772 0.945613 +C -3.998685 -2.392139 2.147743 +C -2.635678 -1.875083 1.699412 +C -2.719699 -0.504063 1.015572 +O -3.943081 -0.288843 0.304181 +O -1.617049 -0.416428 0.110815 +C -1.200713 0.928551 -0.154651 +C -1.896284 1.334816 -1.457394 +C -1.469155 2.698486 -1.985786 +C 0.047980 2.950240 -1.917978 +C 0.883712 1.869824 -1.253714 +C 0.314295 0.963211 -0.334927 +C 1.179465 0.138837 0.415710 +C 2.565010 0.092759 0.158515 +C 3.106048 0.943549 -0.794360 +C 2.272166 1.844213 -1.475983 +O 2.765412 2.730343 -2.397356 +C 4.554180 0.923588 -1.055529 +O 5.035429 1.735060 -1.843429 +C 5.414653 -0.065828 -0.382763 +C 4.885111 -0.964366 0.546877 +C 3.440058 -0.862142 0.885036 +O 2.919514 -1.558851 1.753925 +C 5.733067 -1.928347 1.137029 +C 7.093147 -1.946921 0.796783 +C 7.613733 -1.032476 -0.116105 +C 6.777431 -0.095105 -0.709351 +O 5.169686 -2.827473 2.000127 +C 6.014788 -3.743659 2.688918 +O 0.631115 -0.589218 1.443220 +C -2.195913 3.805562 -1.190589 +O -2.062220 3.925603 0.031694 +C -3.099039 4.757164 -1.971421 +O -3.576729 5.830550 -1.159122 +O -1.887817 2.758632 -3.360551 +N -4.490524 -1.605175 3.290205 +O -5.185232 -3.732405 0.467586 +H -6.403972 -0.531514 -0.652038 +H -5.260876 -0.527816 -1.994963 +H -6.104433 -2.033930 -1.571102 +H -3.741980 -2.021853 -0.813532 +H -5.972870 -2.048262 1.287718 +H -3.872184 -3.422289 2.506237 +H -1.925169 -1.827221 2.533605 +H -2.192849 -2.607324 1.007158 +H -2.651164 0.269183 1.793696 +H -1.450285 1.598143 0.675982 +H -1.708942 0.566086 -2.221237 +H -2.984855 1.317970 -1.324115 +H 0.251712 3.879585 -1.362167 +H 0.427865 3.120717 -2.938660 +H 3.742982 2.626560 -2.447206 +H 7.778620 -2.674746 1.220786 +H 8.671267 -1.059019 -0.372985 +H 7.193037 0.608499 -1.430064 +H 5.386772 -4.356265 3.348831 +H 6.744484 -3.212336 3.309926 +H 6.503469 -4.424894 1.980870 +H 1.329329 -1.165651 1.832997 +H -3.967374 4.205194 -2.341103 +H -2.540724 5.196844 -2.803741 +H -3.628784 5.476827 -0.245871 +H -1.359054 2.113956 -3.869466 +H -3.866069 -1.740788 4.085309 +H -5.400072 -1.974473 3.588616 +H -4.313911 -4.133924 0.309260 diff --git a/structures_3d/APJYDQYYACXCRM-UHFFFAOYSA-N.pdb b/structures_3d/APJYDQYYACXCRM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f49ae23dd605d2bdb1782614193071c69d9edc08 --- /dev/null +++ b/structures_3d/APJYDQYYACXCRM-UHFFFAOYSA-N.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 2.246 1.964 0.212 1.00 0.00 C +HETATM 2 C2 UNL 1 3.310 1.077 0.350 1.00 0.00 C +HETATM 3 C3 UNL 1 3.122 -0.300 0.200 1.00 0.00 C +HETATM 4 C4 UNL 1 1.830 -0.751 -0.095 1.00 0.00 C +HETATM 5 C5 UNL 1 0.743 0.112 -0.240 1.00 0.00 C +HETATM 6 C6 UNL 1 0.960 1.496 -0.082 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.407 -0.691 -0.533 1.00 0.00 C +HETATM 8 C8 UNL 1 0.018 -2.005 -0.557 1.00 0.00 C +HETATM 9 N1 UNL 1 1.361 -2.028 -0.292 1.00 0.00 N +HETATM 10 C9 UNL 1 -1.802 -0.205 -0.770 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.564 0.041 0.539 1.00 0.00 C +HETATM 12 N2 UNL 1 -3.933 0.509 0.305 1.00 0.00 N +HETATM 13 H1 UNL 1 2.413 3.032 0.335 1.00 0.00 H +HETATM 14 H2 UNL 1 4.302 1.459 0.580 1.00 0.00 H +HETATM 15 H3 UNL 1 3.953 -0.989 0.308 1.00 0.00 H +HETATM 16 H4 UNL 1 0.138 2.198 -0.186 1.00 0.00 H +HETATM 17 H5 UNL 1 -0.522 -2.925 -0.739 1.00 0.00 H +HETATM 18 H6 UNL 1 1.932 -2.861 -0.246 1.00 0.00 H +HETATM 19 H7 UNL 1 -1.768 0.719 -1.361 1.00 0.00 H +HETATM 20 H8 UNL 1 -2.343 -0.942 -1.378 1.00 0.00 H +HETATM 21 H9 UNL 1 -2.606 -0.881 1.131 1.00 0.00 H +HETATM 22 H10 UNL 1 -2.041 0.785 1.150 1.00 0.00 H +HETATM 23 H11 UNL 1 -3.909 1.365 -0.247 1.00 0.00 H +HETATM 24 H12 UNL 1 -4.434 -0.177 -0.258 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 15 +CONECT 4 5 9 +CONECT 5 6 6 7 +CONECT 6 16 +CONECT 7 8 8 10 +CONECT 8 9 17 +CONECT 9 18 +CONECT 10 11 19 20 +CONECT 11 12 21 22 +CONECT 12 23 24 +END diff --git a/structures_3d/APJYDQYYACXCRM-UHFFFAOYSA-N.sdf b/structures_3d/APJYDQYYACXCRM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9c51ecf52c736567fad9f0aa468764f39a487b84 --- /dev/null +++ b/structures_3d/APJYDQYYACXCRM-UHFFFAOYSA-N.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + 2.2459 1.9643 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3099 1.0766 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1225 -0.3004 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8299 -0.7511 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7433 0.1117 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 1.4962 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4067 -0.6908 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0184 -2.0051 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3610 -2.0284 -0.2922 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8021 -0.2053 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5643 0.0406 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9328 0.5087 0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4130 3.0316 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3018 1.4591 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9534 -0.9894 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1383 2.1982 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5215 -2.9249 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9321 -2.8606 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7681 0.7187 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3430 -0.9417 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6061 -0.8811 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0412 0.7847 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9093 1.3654 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4344 -0.1770 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 11 12 1 0 + 6 1 1 0 + 9 4 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 6 16 1 0 + 8 17 1 0 + 9 18 1 0 + 10 19 1 0 + 10 20 1 0 + 11 21 1 0 + 11 22 1 0 + 12 23 1 0 + 12 24 1 0 +M END diff --git a/structures_3d/APJYDQYYACXCRM-UHFFFAOYSA-N.xyz b/structures_3d/APJYDQYYACXCRM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dbbfb7df1b2fb2f9f81b91cfbd102b1c0bc15fba --- /dev/null +++ b/structures_3d/APJYDQYYACXCRM-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C 2.245900 1.964344 0.212387 +C 3.309868 1.076573 0.350493 +C 3.122454 -0.300361 0.199534 +C 1.829889 -0.751118 -0.094604 +C 0.743310 0.111677 -0.239983 +C 0.960020 1.496242 -0.082188 +C -0.406711 -0.690807 -0.533023 +C 0.018395 -2.005114 -0.556987 +N 1.361038 -2.028400 -0.292190 +C -1.802088 -0.205265 -0.769638 +C -2.564346 0.040586 0.538896 +N -3.932750 0.508705 0.304943 +H 2.412961 3.031550 0.334845 +H 4.301787 1.459064 0.579917 +H 3.953378 -0.989408 0.308478 +H 0.138254 2.198217 -0.185971 +H -0.521507 -2.924875 -0.739221 +H 1.932127 -2.860586 -0.246361 +H -1.768067 0.718654 -1.360975 +H -2.342958 -0.941700 -1.378248 +H -2.606060 -0.881101 1.130733 +H -2.041188 0.784734 1.150162 +H -3.909343 1.365370 -0.246933 +H -4.434361 -0.176981 -0.258373 diff --git a/structures_3d/AQHHHDLHHXJYJD-UHFFFAOYSA-N.pdb b/structures_3d/AQHHHDLHHXJYJD-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..53551a6fa1e0e86c542acda6a1c6cd35e8559e09 --- /dev/null +++ b/structures_3d/AQHHHDLHHXJYJD-UHFFFAOYSA-N.pdb @@ -0,0 +1,59 @@ +HETATM 1 C1 UNL 1 -4.857 1.198 -0.963 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.357 -0.242 -1.082 1.00 0.00 C +HETATM 3 C3 UNL 1 -5.500 -1.135 -1.580 1.00 0.00 C +HETATM 4 N1 UNL 1 -3.885 -0.797 0.194 1.00 0.00 N +HETATM 5 C4 UNL 1 -2.740 -0.100 0.803 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.392 -0.242 0.064 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.236 0.223 0.963 1.00 0.00 C +HETATM 8 O1 UNL 1 0.982 -0.020 0.247 1.00 0.00 O +HETATM 9 C7 UNL 1 2.167 0.282 0.877 1.00 0.00 C +HETATM 10 C8 UNL 1 2.252 0.904 2.127 1.00 0.00 C +HETATM 11 C9 UNL 1 3.495 1.181 2.693 1.00 0.00 C +HETATM 12 C10 UNL 1 4.663 0.841 2.016 1.00 0.00 C +HETATM 13 C11 UNL 1 4.609 0.219 0.761 1.00 0.00 C +HETATM 14 C12 UNL 1 5.791 -0.120 0.082 1.00 0.00 C +HETATM 15 C13 UNL 1 5.748 -0.739 -1.167 1.00 0.00 C +HETATM 16 C14 UNL 1 4.522 -1.028 -1.753 1.00 0.00 C +HETATM 17 C15 UNL 1 3.339 -0.696 -1.090 1.00 0.00 C +HETATM 18 C16 UNL 1 3.351 -0.068 0.176 1.00 0.00 C +HETATM 19 O2 UNL 1 -1.384 0.557 -1.128 1.00 0.00 O +HETATM 20 H1 UNL 1 -5.611 1.296 -0.173 1.00 0.00 H +HETATM 21 H2 UNL 1 -5.315 1.528 -1.902 1.00 0.00 H +HETATM 22 H3 UNL 1 -4.041 1.894 -0.744 1.00 0.00 H +HETATM 23 H4 UNL 1 -3.565 -0.291 -1.837 1.00 0.00 H +HETATM 24 H5 UNL 1 -5.873 -0.783 -2.548 1.00 0.00 H +HETATM 25 H6 UNL 1 -5.163 -2.169 -1.715 1.00 0.00 H +HETATM 26 H7 UNL 1 -6.342 -1.141 -0.878 1.00 0.00 H +HETATM 27 H8 UNL 1 -3.636 -1.775 0.049 1.00 0.00 H +HETATM 28 H9 UNL 1 -2.979 0.957 0.961 1.00 0.00 H +HETATM 29 H10 UNL 1 -2.629 -0.535 1.804 1.00 0.00 H +HETATM 30 H11 UNL 1 -1.227 -1.282 -0.241 1.00 0.00 H +HETATM 31 H12 UNL 1 -0.333 1.298 1.157 1.00 0.00 H +HETATM 32 H13 UNL 1 -0.239 -0.346 1.900 1.00 0.00 H +HETATM 33 H14 UNL 1 1.369 1.192 2.688 1.00 0.00 H +HETATM 34 H15 UNL 1 3.554 1.665 3.665 1.00 0.00 H +HETATM 35 H16 UNL 1 5.622 1.068 2.477 1.00 0.00 H +HETATM 36 H17 UNL 1 6.761 0.097 0.524 1.00 0.00 H +HETATM 37 H18 UNL 1 6.671 -0.995 -1.680 1.00 0.00 H +HETATM 38 H19 UNL 1 4.481 -1.510 -2.726 1.00 0.00 H +HETATM 39 H20 UNL 1 2.392 -0.935 -1.570 1.00 0.00 H +HETATM 40 H21 UNL 1 -0.463 0.547 -1.451 1.00 0.00 H +CONECT 1 2 20 21 22 +CONECT 2 3 4 23 +CONECT 3 24 25 26 +CONECT 4 5 27 +CONECT 5 6 28 29 +CONECT 6 7 19 30 +CONECT 7 8 31 32 +CONECT 8 9 +CONECT 9 10 10 18 +CONECT 10 11 33 +CONECT 11 12 12 34 +CONECT 12 13 35 +CONECT 13 14 14 18 +CONECT 14 15 36 +CONECT 15 16 16 37 +CONECT 16 17 38 +CONECT 17 18 18 39 +CONECT 19 40 +END diff --git a/structures_3d/AQHHHDLHHXJYJD-UHFFFAOYSA-N.sdf b/structures_3d/AQHHHDLHHXJYJD-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d465ef2fda11cc2d0ef9611d2547e7f1c9c77970 --- /dev/null +++ b/structures_3d/AQHHHDLHHXJYJD-UHFFFAOYSA-N.sdf @@ -0,0 +1,86 @@ + + RDKit 3D + + 40 41 0 0 0 0 0 0 0 0999 V2000 + -4.8571 1.1983 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3572 -0.2424 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5000 -1.1349 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8851 -0.7967 0.1944 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7399 -0.1002 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3922 -0.2417 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2355 0.2229 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9822 -0.0200 0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1669 0.2820 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2515 0.9039 2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4947 1.1806 2.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6633 0.8410 2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6087 0.2194 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7909 -0.1199 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7476 -0.7390 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5216 -1.0275 -1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3385 -0.6961 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3508 -0.0676 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3839 0.5572 -1.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6107 1.2959 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3148 1.5277 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0409 1.8937 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5653 -0.2907 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8726 -0.7827 -2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1634 -2.1691 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3416 -1.1407 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6362 -1.7750 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9789 0.9569 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6290 -0.5346 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2271 -1.2817 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3335 1.2977 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2390 -0.3457 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3693 1.1923 2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5538 1.6650 3.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6223 1.0677 2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7610 0.0973 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6710 -0.9949 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4810 -1.5105 -2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3919 -0.9349 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4630 0.5468 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 6 19 1 0 + 18 9 1 0 + 18 13 1 0 + 1 20 1 0 + 1 21 1 0 + 1 22 1 0 + 2 23 1 0 + 3 24 1 0 + 3 25 1 0 + 3 26 1 0 + 4 27 1 0 + 5 28 1 0 + 5 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 10 33 1 0 + 11 34 1 0 + 12 35 1 0 + 14 36 1 0 + 15 37 1 0 + 16 38 1 0 + 17 39 1 0 + 19 40 1 0 +M END diff --git a/structures_3d/AQHHHDLHHXJYJD-UHFFFAOYSA-N.xyz b/structures_3d/AQHHHDLHHXJYJD-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b444a19f856ae67d870992d933bf6ec8f92a89c8 --- /dev/null +++ b/structures_3d/AQHHHDLHHXJYJD-UHFFFAOYSA-N.xyz @@ -0,0 +1,42 @@ +40 + +C -4.857108 1.198347 -0.962525 +C -4.357228 -0.242393 -1.082497 +C -5.500026 -1.134921 -1.580158 +N -3.885105 -0.796667 0.194362 +C -2.739911 -0.100154 0.802679 +C -1.392212 -0.241675 0.064240 +C -0.235523 0.222860 0.962742 +O 0.982242 -0.019977 0.247362 +C 2.166860 0.282003 0.876790 +C 2.251535 0.903901 2.127265 +C 3.494721 1.180627 2.693400 +C 4.663295 0.840950 2.016144 +C 4.608717 0.219382 0.761128 +C 5.790857 -0.119935 0.081544 +C 5.747613 -0.738952 -1.167304 +C 4.521591 -1.027515 -1.753191 +C 3.338508 -0.696077 -1.089504 +C 3.350833 -0.067563 0.175799 +O -1.383910 0.557164 -1.127510 +H -5.610666 1.295861 -0.173053 +H -5.314827 1.527679 -1.902035 +H -4.040851 1.893713 -0.744414 +H -3.565282 -0.290708 -1.836532 +H -5.872647 -0.782712 -2.548357 +H -5.163369 -2.169103 -1.715150 +H -6.341560 -1.140687 -0.877918 +H -3.636250 -1.774959 0.049169 +H -2.978862 0.956941 0.960957 +H -2.629025 -0.534626 1.803782 +H -1.227122 -1.281655 -0.241307 +H -0.333478 1.297709 1.156912 +H -0.238974 -0.345664 1.899849 +H 1.369292 1.192253 2.688300 +H 3.553764 1.664985 3.664965 +H 5.622261 1.067698 2.477379 +H 6.760965 0.097349 0.523511 +H 6.670953 -0.994867 -1.680050 +H 4.481023 -1.510476 -2.725864 +H 2.391917 -0.934937 -1.569706 +H -0.463014 0.546802 -1.451201 diff --git a/structures_3d/AQIXAKUUQRKLND-UHFFFAOYSA-N.pdb b/structures_3d/AQIXAKUUQRKLND-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..50209e10909b8d977d34d1e4af59cde65cd6fe01 --- /dev/null +++ b/structures_3d/AQIXAKUUQRKLND-UHFFFAOYSA-N.pdb @@ -0,0 +1,50 @@ +HETATM 1 C1 UNL 1 4.286 -0.571 1.282 1.00 0.00 C +HETATM 2 C2 UNL 1 3.567 -0.188 0.041 1.00 0.00 C +HETATM 3 C3 UNL 1 2.524 -0.789 -0.647 1.00 0.00 C +HETATM 4 N1 UNL 1 2.196 -0.041 -1.761 1.00 0.00 N +HETATM 5 C4 UNL 1 3.025 0.978 -1.759 1.00 0.00 C +HETATM 6 N2 UNL 1 3.872 0.935 -0.685 1.00 0.00 N +HETATM 7 C5 UNL 1 1.795 -2.050 -0.332 1.00 0.00 C +HETATM 8 S1 UNL 1 0.635 -1.846 1.062 1.00 0.00 S +HETATM 9 C6 UNL 1 -0.815 -1.174 0.180 1.00 0.00 C +HETATM 10 C7 UNL 1 -0.785 0.352 0.000 1.00 0.00 C +HETATM 11 N3 UNL 1 -1.970 0.815 -0.729 1.00 0.00 N +HETATM 12 C8 UNL 1 -3.244 0.667 -0.262 1.00 0.00 C +HETATM 13 N4 UNL 1 -3.743 0.862 0.896 1.00 0.00 N +HETATM 14 C9 UNL 1 -2.966 1.443 1.971 1.00 0.00 C +HETATM 15 N5 UNL 1 -4.089 0.226 -1.295 1.00 0.00 N +HETATM 16 C10 UNL 1 -5.390 0.157 -0.994 1.00 0.00 C +HETATM 17 N6 UNL 1 -6.533 0.079 -0.815 1.00 0.00 N +HETATM 18 H1 UNL 1 5.104 0.125 1.499 1.00 0.00 H +HETATM 19 H2 UNL 1 4.713 -1.579 1.181 1.00 0.00 H +HETATM 20 H3 UNL 1 3.603 -0.568 2.142 1.00 0.00 H +HETATM 21 H4 UNL 1 3.059 1.775 -2.495 1.00 0.00 H +HETATM 22 H5 UNL 1 4.587 1.616 -0.469 1.00 0.00 H +HETATM 23 H6 UNL 1 2.520 -2.823 -0.047 1.00 0.00 H +HETATM 24 H7 UNL 1 1.265 -2.430 -1.211 1.00 0.00 H +HETATM 25 H8 UNL 1 -1.689 -1.452 0.779 1.00 0.00 H +HETATM 26 H9 UNL 1 -0.933 -1.677 -0.787 1.00 0.00 H +HETATM 27 H10 UNL 1 -0.677 0.864 0.962 1.00 0.00 H +HETATM 28 H11 UNL 1 0.081 0.655 -0.592 1.00 0.00 H +HETATM 29 H12 UNL 1 -1.874 0.583 -1.711 1.00 0.00 H +HETATM 30 H13 UNL 1 -2.345 2.283 1.636 1.00 0.00 H +HETATM 31 H14 UNL 1 -3.647 1.843 2.728 1.00 0.00 H +HETATM 32 H15 UNL 1 -2.349 0.684 2.467 1.00 0.00 H +HETATM 33 H16 UNL 1 -3.785 0.246 -2.263 1.00 0.00 H +CONECT 1 2 18 19 20 +CONECT 2 3 3 6 +CONECT 3 4 7 +CONECT 4 5 5 +CONECT 5 6 21 +CONECT 6 22 +CONECT 7 8 23 24 +CONECT 8 9 +CONECT 9 10 25 26 +CONECT 10 11 27 28 +CONECT 11 12 29 +CONECT 12 13 13 15 +CONECT 13 14 +CONECT 14 30 31 32 +CONECT 15 16 33 +CONECT 16 17 17 17 +END diff --git a/structures_3d/AQIXAKUUQRKLND-UHFFFAOYSA-N.sdf b/structures_3d/AQIXAKUUQRKLND-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..40bb776eaeee5bc1d58c80e7b795282c2e6711b8 --- /dev/null +++ b/structures_3d/AQIXAKUUQRKLND-UHFFFAOYSA-N.sdf @@ -0,0 +1,71 @@ + + RDKit 3D + + 33 33 0 0 0 0 0 0 0 0999 V2000 + 4.2862 -0.5713 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5672 -0.1882 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5243 -0.7892 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1957 -0.0406 -1.7614 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0253 0.9778 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8721 0.9351 -0.6853 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7955 -2.0502 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6347 -1.8462 1.0618 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8152 -1.1737 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7849 0.3524 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9705 0.8152 -0.7294 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2437 0.6670 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7434 0.8615 0.8957 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9656 1.4425 1.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0888 0.2264 -1.2946 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3901 0.1573 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5325 0.0793 -0.8154 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1045 0.1250 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7131 -1.5787 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6034 -0.5677 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0594 1.7749 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5872 1.6161 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5199 -2.8226 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2645 -2.4299 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6894 -1.4519 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9329 -1.6773 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6774 0.8637 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0810 0.6546 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8739 0.5829 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3446 2.2830 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6466 1.8430 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3494 0.6840 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7850 0.2455 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 3 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 3 + 13 14 1 0 + 12 15 1 0 + 15 16 1 0 + 16 17 3 0 + 6 2 1 0 + 1 18 1 0 + 1 19 1 0 + 1 20 1 0 + 5 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 9 25 1 0 + 9 26 1 0 + 10 27 1 0 + 10 28 1 0 + 11 29 1 0 + 14 30 1 0 + 14 31 1 0 + 14 32 1 0 + 15 33 1 0 +M END diff --git a/structures_3d/AQIXAKUUQRKLND-UHFFFAOYSA-N.xyz b/structures_3d/AQIXAKUUQRKLND-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6206edf301c0debea6b05de830727d79599688f6 --- /dev/null +++ b/structures_3d/AQIXAKUUQRKLND-UHFFFAOYSA-N.xyz @@ -0,0 +1,35 @@ +33 + +C 4.286216 -0.571258 1.281822 +C 3.567199 -0.188198 0.040777 +C 2.524332 -0.789161 -0.646954 +N 2.195669 -0.040628 -1.761384 +C 3.025345 0.977800 -1.759236 +N 3.872072 0.935135 -0.685312 +C 1.795490 -2.050171 -0.331681 +S 0.634688 -1.846208 1.061803 +C -0.815221 -1.173695 0.180260 +C -0.784871 0.352425 0.000110 +N -1.970459 0.815156 -0.729404 +C -3.243658 0.666984 -0.261910 +N -3.743415 0.861532 0.895698 +C -2.965557 1.442533 1.970547 +N -4.088782 0.226442 -1.294574 +C -5.390070 0.157288 -0.993812 +N -6.532520 0.079301 -0.815445 +H 5.104481 0.125011 1.499439 +H 4.713052 -1.578740 1.181139 +H 3.603441 -0.567718 2.141531 +H 3.059407 1.774876 -2.494984 +H 4.587181 1.616114 -0.469359 +H 2.519892 -2.822568 -0.046528 +H 1.264539 -2.429888 -1.210567 +H -1.689442 -1.451889 0.779453 +H -0.932947 -1.677252 -0.787479 +H -0.677435 0.863689 0.961731 +H 0.080994 0.654630 -0.592253 +H -1.873933 0.582868 -1.710760 +H -2.344607 2.283041 1.636403 +H -3.646644 1.842989 2.728197 +H -2.349427 0.684011 2.466712 +H -3.785009 0.245549 -2.263258 diff --git a/structures_3d/ASAYKRGNWRXMKP-UHFFFAOYSA-N.pdb b/structures_3d/ASAYKRGNWRXMKP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f5eb57057e260a1fdff15a84e05d3b3fe02b55e9 --- /dev/null +++ b/structures_3d/ASAYKRGNWRXMKP-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -3.484 -0.566 -0.046 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.795 0.555 0.393 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.394 0.589 0.329 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.701 -0.533 -0.188 1.00 0.00 C +HETATM 5 C5 UNL 1 0.706 -0.498 -0.252 1.00 0.00 C +HETATM 6 C6 UNL 1 1.388 0.658 0.203 1.00 0.00 C +HETATM 7 C7 UNL 1 2.788 0.693 0.139 1.00 0.00 C +HETATM 8 C8 UNL 1 3.489 -0.393 -0.363 1.00 0.00 C +HETATM 9 C9 UNL 1 2.762 -1.483 -0.787 1.00 0.00 C +HETATM 10 N1 UNL 1 1.416 -1.549 -0.740 1.00 0.00 N +HETATM 11 C10 UNL 1 0.683 1.754 0.709 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.702 1.720 0.772 1.00 0.00 C +HETATM 13 N2 UNL 1 -1.399 -1.619 -0.611 1.00 0.00 N +HETATM 14 C12 UNL 1 -2.746 -1.620 -0.536 1.00 0.00 C +HETATM 15 H1 UNL 1 -4.566 -0.615 -0.006 1.00 0.00 H +HETATM 16 H2 UNL 1 -3.355 1.400 0.785 1.00 0.00 H +HETATM 17 H3 UNL 1 3.340 1.566 0.480 1.00 0.00 H +HETATM 18 H4 UNL 1 4.571 -0.388 -0.422 1.00 0.00 H +HETATM 19 H5 UNL 1 3.251 -2.365 -1.191 1.00 0.00 H +HETATM 20 H6 UNL 1 1.208 2.641 1.058 1.00 0.00 H +HETATM 21 H7 UNL 1 -1.236 2.581 1.169 1.00 0.00 H +HETATM 22 H8 UNL 1 -3.225 -2.526 -0.895 1.00 0.00 H +CONECT 1 2 14 14 15 +CONECT 2 3 3 16 +CONECT 3 4 12 +CONECT 4 5 13 13 +CONECT 5 6 6 10 +CONECT 6 7 11 +CONECT 7 8 8 17 +CONECT 8 9 18 +CONECT 9 10 10 19 +CONECT 11 12 12 20 +CONECT 12 21 +CONECT 13 14 +CONECT 14 22 +END diff --git a/structures_3d/ASAYKRGNWRXMKP-UHFFFAOYSA-N.sdf b/structures_3d/ASAYKRGNWRXMKP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8804a22444b482d41fdb7fcbf397f8b5e6c338f0 --- /dev/null +++ b/structures_3d/ASAYKRGNWRXMKP-UHFFFAOYSA-N.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -3.4842 -0.5658 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7946 0.5547 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3942 0.5891 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7005 -0.5329 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7060 -0.4981 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3876 0.6579 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7880 0.6928 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4893 -0.3932 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7623 -1.4834 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4156 -1.5492 -0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6834 1.7540 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7018 1.7197 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3987 -1.6189 -0.6114 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7458 -1.6197 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5660 -0.6146 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3553 1.3999 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3396 1.5656 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5713 -0.3885 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2513 -2.3654 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2079 2.6410 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2357 2.5805 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2254 -2.5257 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 6 11 1 0 + 11 12 2 0 + 4 13 2 0 + 13 14 1 0 + 14 1 2 0 + 12 3 1 0 + 10 5 1 0 + 1 15 1 0 + 2 16 1 0 + 7 17 1 0 + 8 18 1 0 + 9 19 1 0 + 11 20 1 0 + 12 21 1 0 + 14 22 1 0 +M END diff --git a/structures_3d/ASAYKRGNWRXMKP-UHFFFAOYSA-N.xyz b/structures_3d/ASAYKRGNWRXMKP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..75a671221149e4ea3fa1d57fc32e4544c34d434d --- /dev/null +++ b/structures_3d/ASAYKRGNWRXMKP-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C -3.484238 -0.565817 -0.045515 +C -2.794631 0.554662 0.393245 +C -1.394180 0.589089 0.329298 +C -0.700543 -0.532935 -0.187788 +C 0.706019 -0.498121 -0.251905 +C 1.387557 0.657939 0.202501 +C 2.788007 0.692842 0.138750 +C 3.489326 -0.393201 -0.363437 +C 2.762315 -1.483400 -0.787224 +N 1.415556 -1.549218 -0.739646 +C 0.683381 1.754024 0.709123 +C -0.701834 1.719742 0.772258 +N -1.398733 -1.618877 -0.611352 +C -2.745841 -1.619749 -0.536110 +H -4.565976 -0.614595 -0.005583 +H -3.355326 1.399924 0.784915 +H 3.339602 1.565630 0.479686 +H 4.571296 -0.388454 -0.422122 +H 3.251340 -2.365357 -1.190533 +H 1.207924 2.641015 1.057670 +H -1.235660 2.580536 1.169054 +H -3.225359 -2.525681 -0.895287 diff --git a/structures_3d/ASHGTJPOSUFTGB-UHFFFAOYSA-N.pdb b/structures_3d/ASHGTJPOSUFTGB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9a5acda0f9fd48c885e9348f2c15fe260d8e5db9 --- /dev/null +++ b/structures_3d/ASHGTJPOSUFTGB-UHFFFAOYSA-N.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 2.747 -0.258 0.730 1.00 0.00 C +HETATM 2 O1 UNL 1 1.965 0.741 0.087 1.00 0.00 O +HETATM 3 C2 UNL 1 0.635 0.467 -0.079 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.094 1.477 -0.715 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.463 1.330 -0.950 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.116 0.167 -0.547 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.387 -0.836 0.086 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.021 -0.696 0.323 1.00 0.00 C +HETATM 9 O2 UNL 1 -1.985 -1.992 0.497 1.00 0.00 O +HETATM 10 H1 UNL 1 2.400 -0.433 1.754 1.00 0.00 H +HETATM 11 H2 UNL 1 3.777 0.108 0.786 1.00 0.00 H +HETATM 12 H3 UNL 1 2.756 -1.187 0.150 1.00 0.00 H +HETATM 13 H4 UNL 1 0.412 2.386 -1.031 1.00 0.00 H +HETATM 14 H5 UNL 1 -2.015 2.124 -1.445 1.00 0.00 H +HETATM 15 H6 UNL 1 -3.179 0.061 -0.733 1.00 0.00 H +HETATM 16 H7 UNL 1 0.497 -1.508 0.820 1.00 0.00 H +HETATM 17 H8 UNL 1 -2.929 -1.950 0.268 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 +CONECT 3 4 4 8 +CONECT 4 5 13 +CONECT 5 6 6 14 +CONECT 6 7 15 +CONECT 7 8 8 9 +CONECT 8 16 +CONECT 9 17 +END diff --git a/structures_3d/ASHGTJPOSUFTGB-UHFFFAOYSA-N.sdf b/structures_3d/ASHGTJPOSUFTGB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9ad24a73e22a3af557c77ac7e9e79953dfc65b90 --- /dev/null +++ b/structures_3d/ASHGTJPOSUFTGB-UHFFFAOYSA-N.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 2.7471 -0.2583 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9651 0.7406 0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6348 0.4672 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0938 1.4771 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4629 1.3300 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1156 0.1667 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3872 -0.8359 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0210 -0.6963 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9855 -1.9919 0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4003 -0.4331 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7767 0.1082 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7557 -1.1873 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4123 2.3865 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0151 2.1239 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1794 0.0612 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4972 -1.5084 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9286 -1.9502 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 8 3 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 4 13 1 0 + 5 14 1 0 + 6 15 1 0 + 8 16 1 0 + 9 17 1 0 +M END diff --git a/structures_3d/ASHGTJPOSUFTGB-UHFFFAOYSA-N.xyz b/structures_3d/ASHGTJPOSUFTGB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1cd9c51fc0f3b3a6d45b465cb83198e95626b3f9 --- /dev/null +++ b/structures_3d/ASHGTJPOSUFTGB-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C 2.747109 -0.258330 0.730200 +O 1.965089 0.740604 0.087126 +C 0.634766 0.467241 -0.079090 +C -0.093792 1.477143 -0.715474 +C -1.462907 1.330015 -0.949650 +C -2.115614 0.166672 -0.547166 +C -1.387245 -0.835863 0.085711 +C -0.020966 -0.696317 0.322825 +O -1.985478 -1.991946 0.496854 +H 2.400325 -0.433092 1.754073 +H 3.776690 0.108172 0.785972 +H 2.755660 -1.187269 0.150443 +H 0.412274 2.386487 -1.030996 +H -2.015144 2.123877 -1.445360 +H -3.179428 0.061233 -0.733297 +H 0.497244 -1.508422 0.819579 +H -2.928582 -1.950204 0.268250 diff --git a/structures_3d/ASLQSLXFFMUJGN-UHFFFAOYSA-N.pdb b/structures_3d/ASLQSLXFFMUJGN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b10aed3c399c7932dfa9fbbddf268b903aa6177c --- /dev/null +++ b/structures_3d/ASLQSLXFFMUJGN-UHFFFAOYSA-N.pdb @@ -0,0 +1,362 @@ +HETATM 1 O1 UNL 1 0.172 2.583 -1.161 1.00 0.00 O +HETATM 2 C1 UNL 1 -0.251 3.608 -0.657 1.00 0.00 C +HETATM 3 N1 UNL 1 -1.547 4.104 -0.777 1.00 0.00 N +HETATM 4 C2 UNL 1 -2.629 3.365 -1.392 1.00 0.00 C +HETATM 5 N2 UNL 1 -3.206 2.351 -0.535 1.00 0.00 N +HETATM 6 C3 UNL 1 -2.698 1.057 -0.504 1.00 0.00 C +HETATM 7 N3 UNL 1 -3.427 0.298 0.412 1.00 0.00 N +HETATM 8 C4 UNL 1 -2.671 -0.591 1.265 1.00 0.00 C +HETATM 9 N4 UNL 1 -2.625 -1.966 0.831 1.00 0.00 N +HETATM 10 C5 UNL 1 -1.480 -2.466 0.203 1.00 0.00 C +HETATM 11 N5 UNL 1 -1.367 -3.823 0.493 1.00 0.00 N +HETATM 12 C6 UNL 1 -0.890 -4.702 -0.533 1.00 0.00 C +HETATM 13 N6 UNL 1 0.136 -5.641 -0.142 1.00 0.00 N +HETATM 14 C7 UNL 1 1.301 -4.985 0.327 1.00 0.00 C +HETATM 15 N7 UNL 1 2.299 -5.063 -0.640 1.00 0.00 N +HETATM 16 C8 UNL 1 3.672 -4.711 -0.372 1.00 0.00 C +HETATM 17 N8 UNL 1 3.889 -3.339 0.004 1.00 0.00 N +HETATM 18 C9 UNL 1 3.781 -2.282 -0.876 1.00 0.00 C +HETATM 19 N9 UNL 1 3.923 -1.082 -0.187 1.00 0.00 N +HETATM 20 C10 UNL 1 4.074 0.115 -0.964 1.00 0.00 C +HETATM 21 N10 UNL 1 3.897 1.430 -0.404 1.00 0.00 N +HETATM 22 C11 UNL 1 4.385 2.585 -1.134 1.00 0.00 C +HETATM 23 C12 UNL 1 3.598 3.783 -0.546 1.00 0.00 C +HETATM 24 N11 UNL 1 3.142 4.504 -1.700 1.00 0.00 N +HETATM 25 C13 UNL 1 2.716 5.886 -1.678 1.00 0.00 C +HETATM 26 C14 UNL 1 3.798 6.881 -2.106 1.00 0.00 C +HETATM 27 C15 UNL 1 5.004 6.876 -1.173 1.00 0.00 C +HETATM 28 C16 UNL 1 5.991 7.955 -1.520 1.00 0.00 C +HETATM 29 O2 UNL 1 7.240 7.634 -1.128 1.00 0.00 O +HETATM 30 O3 UNL 1 5.757 9.030 -2.038 1.00 0.00 O +HETATM 31 C17 UNL 1 3.428 3.823 -2.875 1.00 0.00 C +HETATM 32 N12 UNL 1 4.121 2.653 -2.559 1.00 0.00 N +HETATM 33 C18 UNL 1 4.891 1.961 -3.582 1.00 0.00 C +HETATM 34 C19 UNL 1 6.074 2.752 -4.157 1.00 0.00 C +HETATM 35 C20 UNL 1 7.155 3.078 -3.130 1.00 0.00 C +HETATM 36 C21 UNL 1 8.397 3.628 -3.775 1.00 0.00 C +HETATM 37 O4 UNL 1 9.395 3.779 -2.882 1.00 0.00 O +HETATM 38 O5 UNL 1 8.556 3.937 -4.942 1.00 0.00 O +HETATM 39 O6 UNL 1 3.213 4.242 -4.004 1.00 0.00 O +HETATM 40 O7 UNL 1 3.598 -2.380 -2.082 1.00 0.00 O +HETATM 41 C22 UNL 1 4.157 -2.871 1.343 1.00 0.00 C +HETATM 42 C23 UNL 1 4.333 -1.325 1.170 1.00 0.00 C +HETATM 43 N13 UNL 1 5.743 -1.108 1.448 1.00 0.00 N +HETATM 44 C24 UNL 1 6.306 0.195 1.744 1.00 0.00 C +HETATM 45 C25 UNL 1 6.388 0.553 3.232 1.00 0.00 C +HETATM 46 C26 UNL 1 5.040 0.597 3.943 1.00 0.00 C +HETATM 47 C27 UNL 1 5.203 1.085 5.358 1.00 0.00 C +HETATM 48 O8 UNL 1 4.316 0.525 6.201 1.00 0.00 O +HETATM 49 O9 UNL 1 6.010 1.906 5.760 1.00 0.00 O +HETATM 50 C28 UNL 1 6.345 -2.269 1.929 1.00 0.00 C +HETATM 51 N14 UNL 1 5.438 -3.319 1.852 1.00 0.00 N +HETATM 52 C29 UNL 1 5.609 -4.519 2.653 1.00 0.00 C +HETATM 53 C30 UNL 1 5.209 -4.306 4.115 1.00 0.00 C +HETATM 54 C31 UNL 1 5.503 -5.525 4.983 1.00 0.00 C +HETATM 55 C32 UNL 1 4.511 -6.627 4.741 1.00 0.00 C +HETATM 56 O10 UNL 1 3.666 -6.803 5.772 1.00 0.00 O +HETATM 57 O11 UNL 1 4.416 -7.306 3.729 1.00 0.00 O +HETATM 58 O12 UNL 1 7.462 -2.340 2.418 1.00 0.00 O +HETATM 59 O13 UNL 1 1.406 -4.476 1.436 1.00 0.00 O +HETATM 60 C33 UNL 1 0.589 -6.580 -1.153 1.00 0.00 C +HETATM 61 C34 UNL 1 1.948 -6.033 -1.638 1.00 0.00 C +HETATM 62 N15 UNL 1 1.645 -5.541 -2.965 1.00 0.00 N +HETATM 63 C35 UNL 1 2.631 -4.979 -3.868 1.00 0.00 C +HETATM 64 C36 UNL 1 3.643 -5.990 -4.399 1.00 0.00 C +HETATM 65 C37 UNL 1 3.051 -6.947 -5.426 1.00 0.00 C +HETATM 66 C38 UNL 1 4.057 -7.990 -5.813 1.00 0.00 C +HETATM 67 O14 UNL 1 4.216 -8.931 -4.862 1.00 0.00 O +HETATM 68 O15 UNL 1 4.708 -8.029 -6.842 1.00 0.00 O +HETATM 69 C39 UNL 1 0.437 -6.068 -3.424 1.00 0.00 C +HETATM 70 N16 UNL 1 -0.194 -6.702 -2.357 1.00 0.00 N +HETATM 71 C40 UNL 1 -1.384 -7.522 -2.491 1.00 0.00 C +HETATM 72 C41 UNL 1 -1.088 -9.024 -2.525 1.00 0.00 C +HETATM 73 C42 UNL 1 -0.204 -9.467 -3.687 1.00 0.00 C +HETATM 74 C43 UNL 1 -0.862 -9.268 -5.026 1.00 0.00 C +HETATM 75 O16 UNL 1 0.032 -9.273 -6.035 1.00 0.00 O +HETATM 76 O17 UNL 1 -2.056 -9.169 -5.245 1.00 0.00 O +HETATM 77 O18 UNL 1 0.023 -6.039 -4.572 1.00 0.00 O +HETATM 78 O19 UNL 1 -0.678 -1.847 -0.472 1.00 0.00 O +HETATM 79 C44 UNL 1 -3.280 -3.032 1.533 1.00 0.00 C +HETATM 80 C45 UNL 1 -2.244 -4.176 1.578 1.00 0.00 C +HETATM 81 N17 UNL 1 -3.020 -5.380 1.432 1.00 0.00 N +HETATM 82 C46 UNL 1 -2.754 -6.556 2.243 1.00 0.00 C +HETATM 83 C47 UNL 1 -2.395 -7.813 1.448 1.00 0.00 C +HETATM 84 C48 UNL 1 -3.527 -8.430 0.625 1.00 0.00 C +HETATM 85 C49 UNL 1 -4.698 -8.972 1.402 1.00 0.00 C +HETATM 86 O20 UNL 1 -4.496 -9.078 2.729 1.00 0.00 O +HETATM 87 O21 UNL 1 -5.744 -9.374 0.917 1.00 0.00 O +HETATM 88 C50 UNL 1 -4.310 -5.046 1.006 1.00 0.00 C +HETATM 89 N18 UNL 1 -4.360 -3.664 0.804 1.00 0.00 N +HETATM 90 C51 UNL 1 -5.555 -2.977 0.368 1.00 0.00 C +HETATM 91 C52 UNL 1 -5.801 -3.165 -1.129 1.00 0.00 C +HETATM 92 C53 UNL 1 -4.707 -2.529 -1.982 1.00 0.00 C +HETATM 93 C54 UNL 1 -5.042 -2.651 -3.440 1.00 0.00 C +HETATM 94 O22 UNL 1 -5.408 -1.480 -3.995 1.00 0.00 O +HETATM 95 O23 UNL 1 -5.040 -3.677 -4.098 1.00 0.00 O +HETATM 96 O24 UNL 1 -5.246 -5.818 0.883 1.00 0.00 O +HETATM 97 O25 UNL 1 -1.751 0.653 -1.154 1.00 0.00 O +HETATM 98 C55 UNL 1 -4.502 2.393 0.079 1.00 0.00 C +HETATM 99 C56 UNL 1 -4.623 1.014 0.788 1.00 0.00 C +HETATM 100 N19 UNL 1 -4.795 1.335 2.181 1.00 0.00 N +HETATM 101 C57 UNL 1 -5.431 0.431 3.130 1.00 0.00 C +HETATM 102 C58 UNL 1 -6.952 0.583 3.272 1.00 0.00 C +HETATM 103 C59 UNL 1 -7.729 0.114 2.043 1.00 0.00 C +HETATM 104 C60 UNL 1 -9.220 0.108 2.239 1.00 0.00 C +HETATM 105 O26 UNL 1 -9.615 -0.402 3.417 1.00 0.00 O +HETATM 106 O27 UNL 1 -10.041 0.443 1.400 1.00 0.00 O +HETATM 107 C61 UNL 1 -4.842 2.716 2.367 1.00 0.00 C +HETATM 108 N20 UNL 1 -4.639 3.357 1.142 1.00 0.00 N +HETATM 109 C62 UNL 1 -5.228 4.668 0.926 1.00 0.00 C +HETATM 110 C63 UNL 1 -6.756 4.638 0.833 1.00 0.00 C +HETATM 111 C64 UNL 1 -7.327 6.053 0.731 1.00 0.00 C +HETATM 112 C65 UNL 1 -8.825 6.038 0.601 1.00 0.00 C +HETATM 113 O28 UNL 1 -9.340 7.282 0.608 1.00 0.00 O +HETATM 114 O29 UNL 1 -9.543 5.062 0.476 1.00 0.00 O +HETATM 115 O30 UNL 1 -5.126 3.277 3.415 1.00 0.00 O +HETATM 116 N21 UNL 1 0.489 4.441 0.195 1.00 0.00 N +HETATM 117 C66 UNL 1 1.559 3.873 0.988 1.00 0.00 C +HETATM 118 N22 UNL 1 2.588 3.166 0.268 1.00 0.00 N +HETATM 119 C67 UNL 1 2.817 1.796 0.405 1.00 0.00 C +HETATM 120 O31 UNL 1 2.273 1.074 1.226 1.00 0.00 O +HETATM 121 C68 UNL 1 -0.373 5.466 0.738 1.00 0.00 C +HETATM 122 C69 UNL 1 -1.693 5.342 -0.069 1.00 0.00 C +HETATM 123 N23 UNL 1 -1.690 6.519 -0.921 1.00 0.00 N +HETATM 124 C70 UNL 1 -2.838 6.975 -1.683 1.00 0.00 C +HETATM 125 C71 UNL 1 -3.505 8.252 -1.152 1.00 0.00 C +HETATM 126 C72 UNL 1 -3.875 8.195 0.325 1.00 0.00 C +HETATM 127 C73 UNL 1 -4.287 9.552 0.819 1.00 0.00 C +HETATM 128 O32 UNL 1 -3.576 9.943 1.892 1.00 0.00 O +HETATM 129 O33 UNL 1 -5.172 10.250 0.349 1.00 0.00 O +HETATM 130 C74 UNL 1 -0.640 7.372 -0.590 1.00 0.00 C +HETATM 131 N24 UNL 1 0.109 6.789 0.430 1.00 0.00 N +HETATM 132 C75 UNL 1 0.903 7.599 1.333 1.00 0.00 C +HETATM 133 C76 UNL 1 0.020 8.389 2.301 1.00 0.00 C +HETATM 134 C77 UNL 1 0.829 9.371 3.141 1.00 0.00 C +HETATM 135 C78 UNL 1 -0.084 10.151 4.042 1.00 0.00 C +HETATM 136 O34 UNL 1 -0.376 9.488 5.177 1.00 0.00 O +HETATM 137 O35 UNL 1 -0.562 11.251 3.811 1.00 0.00 O +HETATM 138 O36 UNL 1 -0.459 8.496 -1.033 1.00 0.00 O +HETATM 139 H1 UNL 1 -2.220 2.873 -2.284 1.00 0.00 H +HETATM 140 H2 UNL 1 -3.416 4.045 -1.721 1.00 0.00 H +HETATM 141 H3 UNL 1 -3.056 -0.564 2.286 1.00 0.00 H +HETATM 142 H4 UNL 1 -1.641 -0.214 1.331 1.00 0.00 H +HETATM 143 H5 UNL 1 -0.501 -4.102 -1.365 1.00 0.00 H +HETATM 144 H6 UNL 1 -1.763 -5.242 -0.909 1.00 0.00 H +HETATM 145 H7 UNL 1 4.053 -5.390 0.394 1.00 0.00 H +HETATM 146 H8 UNL 1 4.245 -4.888 -1.289 1.00 0.00 H +HETATM 147 H9 UNL 1 3.401 0.047 -1.826 1.00 0.00 H +HETATM 148 H10 UNL 1 5.106 0.069 -1.333 1.00 0.00 H +HETATM 149 H11 UNL 1 5.459 2.689 -0.957 1.00 0.00 H +HETATM 150 H12 UNL 1 4.239 4.405 0.086 1.00 0.00 H +HETATM 151 H13 UNL 1 1.862 5.981 -2.358 1.00 0.00 H +HETATM 152 H14 UNL 1 2.384 6.130 -0.669 1.00 0.00 H +HETATM 153 H15 UNL 1 4.131 6.669 -3.130 1.00 0.00 H +HETATM 154 H16 UNL 1 3.353 7.884 -2.128 1.00 0.00 H +HETATM 155 H17 UNL 1 5.517 5.911 -1.246 1.00 0.00 H +HETATM 156 H18 UNL 1 4.693 7.026 -0.133 1.00 0.00 H +HETATM 157 H19 UNL 1 7.780 8.407 -1.410 1.00 0.00 H +HETATM 158 H20 UNL 1 4.201 1.751 -4.409 1.00 0.00 H +HETATM 159 H21 UNL 1 5.238 0.997 -3.208 1.00 0.00 H +HETATM 160 H22 UNL 1 5.728 3.683 -4.618 1.00 0.00 H +HETATM 161 H23 UNL 1 6.516 2.158 -4.969 1.00 0.00 H +HETATM 162 H24 UNL 1 7.431 2.171 -2.581 1.00 0.00 H +HETATM 163 H25 UNL 1 6.787 3.830 -2.424 1.00 0.00 H +HETATM 164 H26 UNL 1 10.134 4.138 -3.416 1.00 0.00 H +HETATM 165 H27 UNL 1 3.343 -3.112 2.028 1.00 0.00 H +HETATM 166 H28 UNL 1 3.714 -0.776 1.880 1.00 0.00 H +HETATM 167 H29 UNL 1 5.754 0.964 1.204 1.00 0.00 H +HETATM 168 H30 UNL 1 7.328 0.196 1.341 1.00 0.00 H +HETATM 169 H31 UNL 1 7.041 -0.152 3.756 1.00 0.00 H +HETATM 170 H32 UNL 1 6.878 1.532 3.313 1.00 0.00 H +HETATM 171 H33 UNL 1 4.337 1.263 3.433 1.00 0.00 H +HETATM 172 H34 UNL 1 4.612 -0.412 3.980 1.00 0.00 H +HETATM 173 H35 UNL 1 4.544 0.909 7.076 1.00 0.00 H +HETATM 174 H36 UNL 1 6.669 -4.800 2.609 1.00 0.00 H +HETATM 175 H37 UNL 1 5.037 -5.328 2.202 1.00 0.00 H +HETATM 176 H38 UNL 1 4.146 -4.048 4.174 1.00 0.00 H +HETATM 177 H39 UNL 1 5.762 -3.450 4.520 1.00 0.00 H +HETATM 178 H40 UNL 1 6.512 -5.919 4.811 1.00 0.00 H +HETATM 179 H41 UNL 1 5.459 -5.238 6.042 1.00 0.00 H +HETATM 180 H42 UNL 1 3.073 -7.525 5.478 1.00 0.00 H +HETATM 181 H43 UNL 1 0.718 -7.557 -0.675 1.00 0.00 H +HETATM 182 H44 UNL 1 2.689 -6.838 -1.697 1.00 0.00 H +HETATM 183 H45 UNL 1 3.160 -4.198 -3.333 1.00 0.00 H +HETATM 184 H46 UNL 1 2.112 -4.502 -4.708 1.00 0.00 H +HETATM 185 H47 UNL 1 4.470 -5.443 -4.872 1.00 0.00 H +HETATM 186 H48 UNL 1 4.091 -6.548 -3.569 1.00 0.00 H +HETATM 187 H49 UNL 1 2.168 -7.471 -5.046 1.00 0.00 H +HETATM 188 H50 UNL 1 2.743 -6.408 -6.328 1.00 0.00 H +HETATM 189 H51 UNL 1 4.874 -9.540 -5.261 1.00 0.00 H +HETATM 190 H52 UNL 1 -1.918 -7.220 -3.399 1.00 0.00 H +HETATM 191 H53 UNL 1 -2.043 -7.303 -1.648 1.00 0.00 H +HETATM 192 H54 UNL 1 -2.044 -9.562 -2.565 1.00 0.00 H +HETATM 193 H55 UNL 1 -0.605 -9.323 -1.588 1.00 0.00 H +HETATM 194 H56 UNL 1 0.014 -10.536 -3.589 1.00 0.00 H +HETATM 195 H57 UNL 1 0.748 -8.926 -3.668 1.00 0.00 H +HETATM 196 H58 UNL 1 -0.515 -9.087 -6.827 1.00 0.00 H +HETATM 197 H59 UNL 1 -3.629 -2.748 2.533 1.00 0.00 H +HETATM 198 H60 UNL 1 -1.668 -4.158 2.510 1.00 0.00 H +HETATM 199 H61 UNL 1 -3.619 -6.726 2.891 1.00 0.00 H +HETATM 200 H62 UNL 1 -1.907 -6.328 2.900 1.00 0.00 H +HETATM 201 H63 UNL 1 -2.022 -8.568 2.154 1.00 0.00 H +HETATM 202 H64 UNL 1 -1.562 -7.591 0.776 1.00 0.00 H +HETATM 203 H65 UNL 1 -3.115 -9.275 0.061 1.00 0.00 H +HETATM 204 H66 UNL 1 -3.899 -7.705 -0.104 1.00 0.00 H +HETATM 205 H67 UNL 1 -5.347 -9.437 3.052 1.00 0.00 H +HETATM 206 H68 UNL 1 -6.408 -3.387 0.926 1.00 0.00 H +HETATM 207 H69 UNL 1 -5.475 -1.916 0.612 1.00 0.00 H +HETATM 208 H70 UNL 1 -6.769 -2.720 -1.392 1.00 0.00 H +HETATM 209 H71 UNL 1 -5.876 -4.230 -1.372 1.00 0.00 H +HETATM 210 H72 UNL 1 -4.585 -1.470 -1.728 1.00 0.00 H +HETATM 211 H73 UNL 1 -3.735 -3.011 -1.828 1.00 0.00 H +HETATM 212 H74 UNL 1 -5.541 -1.709 -4.939 1.00 0.00 H +HETATM 213 H75 UNL 1 -5.280 2.517 -0.684 1.00 0.00 H +HETATM 214 H76 UNL 1 -5.487 0.458 0.415 1.00 0.00 H +HETATM 215 H77 UNL 1 -4.980 0.639 4.106 1.00 0.00 H +HETATM 216 H78 UNL 1 -5.179 -0.602 2.867 1.00 0.00 H +HETATM 217 H79 UNL 1 -7.225 1.619 3.498 1.00 0.00 H +HETATM 218 H80 UNL 1 -7.259 -0.009 4.142 1.00 0.00 H +HETATM 219 H81 UNL 1 -7.432 -0.900 1.753 1.00 0.00 H +HETATM 220 H82 UNL 1 -7.523 0.788 1.202 1.00 0.00 H +HETATM 221 H83 UNL 1 -10.595 -0.378 3.372 1.00 0.00 H +HETATM 222 H84 UNL 1 -4.802 5.087 0.010 1.00 0.00 H +HETATM 223 H85 UNL 1 -4.926 5.305 1.764 1.00 0.00 H +HETATM 224 H86 UNL 1 -7.182 4.140 1.712 1.00 0.00 H +HETATM 225 H87 UNL 1 -7.065 4.044 -0.034 1.00 0.00 H +HETATM 226 H88 UNL 1 -7.066 6.623 1.631 1.00 0.00 H +HETATM 227 H89 UNL 1 -6.914 6.563 -0.147 1.00 0.00 H +HETATM 228 H90 UNL 1 -10.305 7.158 0.472 1.00 0.00 H +HETATM 229 H91 UNL 1 1.096 3.204 1.723 1.00 0.00 H +HETATM 230 H92 UNL 1 2.056 4.682 1.535 1.00 0.00 H +HETATM 231 H93 UNL 1 -0.538 5.319 1.811 1.00 0.00 H +HETATM 232 H94 UNL 1 -2.563 5.351 0.594 1.00 0.00 H +HETATM 233 H95 UNL 1 -3.576 6.173 -1.740 1.00 0.00 H +HETATM 234 H96 UNL 1 -2.489 7.166 -2.704 1.00 0.00 H +HETATM 235 H97 UNL 1 -2.848 9.113 -1.328 1.00 0.00 H +HETATM 236 H98 UNL 1 -4.405 8.449 -1.748 1.00 0.00 H +HETATM 237 H99 UNL 1 -4.702 7.504 0.504 1.00 0.00 H +HETATM 238 HA0 UNL 1 -3.029 7.854 0.929 1.00 0.00 H +HETATM 239 HA1 UNL 1 -3.883 10.855 2.083 1.00 0.00 H +HETATM 240 HA2 UNL 1 1.489 8.296 0.720 1.00 0.00 H +HETATM 241 HA3 UNL 1 1.604 6.951 1.868 1.00 0.00 H +HETATM 242 HA4 UNL 1 -0.746 8.941 1.744 1.00 0.00 H +HETATM 243 HA5 UNL 1 -0.523 7.696 2.956 1.00 0.00 H +HETATM 244 HA6 UNL 1 1.371 10.084 2.507 1.00 0.00 H +HETATM 245 HA7 UNL 1 1.580 8.853 3.749 1.00 0.00 H +HETATM 246 HA8 UNL 1 -0.972 10.099 5.660 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 116 +CONECT 3 4 122 +CONECT 4 5 139 140 +CONECT 5 6 98 +CONECT 6 7 97 97 +CONECT 7 8 99 +CONECT 8 9 141 142 +CONECT 9 10 79 +CONECT 10 11 78 78 +CONECT 11 12 80 +CONECT 12 13 143 144 +CONECT 13 14 60 +CONECT 14 15 59 59 +CONECT 15 16 61 +CONECT 16 17 145 146 +CONECT 17 18 41 +CONECT 18 19 40 40 +CONECT 19 20 42 +CONECT 20 21 147 148 +CONECT 21 22 119 +CONECT 22 23 32 149 +CONECT 23 24 118 150 +CONECT 24 25 31 +CONECT 25 26 151 152 +CONECT 26 27 153 154 +CONECT 27 28 155 156 +CONECT 28 29 30 30 +CONECT 29 157 +CONECT 31 32 39 39 +CONECT 32 33 +CONECT 33 34 158 159 +CONECT 34 35 160 161 +CONECT 35 36 162 163 +CONECT 36 37 38 38 +CONECT 37 164 +CONECT 41 42 51 165 +CONECT 42 43 166 +CONECT 43 44 50 +CONECT 44 45 167 168 +CONECT 45 46 169 170 +CONECT 46 47 171 172 +CONECT 47 48 49 49 +CONECT 48 173 +CONECT 50 51 58 58 +CONECT 51 52 +CONECT 52 53 174 175 +CONECT 53 54 176 177 +CONECT 54 55 178 179 +CONECT 55 56 57 57 +CONECT 56 180 +CONECT 60 61 70 181 +CONECT 61 62 182 +CONECT 62 63 69 +CONECT 63 64 183 184 +CONECT 64 65 185 186 +CONECT 65 66 187 188 +CONECT 66 67 68 68 +CONECT 67 189 +CONECT 69 70 77 77 +CONECT 70 71 +CONECT 71 72 190 191 +CONECT 72 73 192 193 +CONECT 73 74 194 195 +CONECT 74 75 76 76 +CONECT 75 196 +CONECT 79 80 89 197 +CONECT 80 81 198 +CONECT 81 82 88 +CONECT 82 83 199 200 +CONECT 83 84 201 202 +CONECT 84 85 203 204 +CONECT 85 86 87 87 +CONECT 86 205 +CONECT 88 89 96 96 +CONECT 89 90 +CONECT 90 91 206 207 +CONECT 91 92 208 209 +CONECT 92 93 210 211 +CONECT 93 94 95 95 +CONECT 94 212 +CONECT 98 99 108 213 +CONECT 99 100 214 +CONECT 100 101 107 +CONECT 101 102 215 216 +CONECT 102 103 217 218 +CONECT 103 104 219 220 +CONECT 104 105 106 106 +CONECT 105 221 +CONECT 107 108 115 115 +CONECT 108 109 +CONECT 109 110 222 223 +CONECT 110 111 224 225 +CONECT 111 112 226 227 +CONECT 112 113 114 114 +CONECT 113 228 +CONECT 116 117 121 +CONECT 117 118 229 230 +CONECT 118 119 +CONECT 119 120 120 +CONECT 121 122 131 231 +CONECT 122 123 232 +CONECT 123 124 130 +CONECT 124 125 233 234 +CONECT 125 126 235 236 +CONECT 126 127 237 238 +CONECT 127 128 129 129 +CONECT 128 239 +CONECT 130 131 138 138 +CONECT 131 132 +CONECT 132 133 240 241 +CONECT 133 134 242 243 +CONECT 134 135 244 245 +CONECT 135 136 137 137 +CONECT 136 246 +END diff --git a/structures_3d/ASLQSLXFFMUJGN-UHFFFAOYSA-N.sdf b/structures_3d/ASLQSLXFFMUJGN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..691b20b7c240e262cebbafec8ee1813d6fb2c05d --- /dev/null +++ b/structures_3d/ASLQSLXFFMUJGN-UHFFFAOYSA-N.sdf @@ -0,0 +1,509 @@ + + RDKit 3D + +246258 0 0 0 0 0 0 0 0999 V2000 + 0.1718 2.5829 -1.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2510 3.6078 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5473 4.1039 -0.7769 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6293 3.3655 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2057 2.3515 -0.5346 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6978 1.0570 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4269 0.2980 0.4122 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6712 -0.5913 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6252 -1.9659 0.8305 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4799 -2.4658 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3666 -3.8226 0.4935 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8904 -4.7023 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1364 -5.6408 -0.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3007 -4.9854 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2987 -5.0626 -0.6398 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6716 -4.7110 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8890 -3.3394 0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7807 -2.2824 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9232 -1.0817 -0.1875 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0739 0.1151 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8968 1.4304 -0.4038 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3848 2.5848 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5978 3.7827 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1417 4.5043 -1.7002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7161 5.8865 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7981 6.8808 -2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0045 6.8755 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9905 7.9548 -1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2403 7.6344 -1.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7565 9.0300 -2.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4277 3.8232 -2.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1208 2.6530 -2.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8909 1.9613 -3.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0744 2.7523 -4.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1553 3.0776 -3.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3971 3.6278 -3.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3952 3.7794 -2.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5563 3.9374 -4.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2133 4.2420 -4.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5984 -2.3803 -2.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1565 -2.8705 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3334 -1.3249 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7431 -1.1080 1.4484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3059 0.1953 1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3883 0.5530 3.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0401 0.5968 3.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2027 1.0848 5.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3165 0.5254 6.2014 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0104 1.9063 5.7602 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3448 -2.2687 1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4376 -3.3190 1.8516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6093 -4.5190 2.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2095 -4.3059 4.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5029 -5.5251 4.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5106 -6.6265 4.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6662 -6.8029 5.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4163 -7.3063 3.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4619 -2.3398 2.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4056 -4.4759 1.4357 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5886 -6.5801 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9479 -6.0332 -1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6446 -5.5411 -2.9653 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6310 -4.9793 -3.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6430 -5.9904 -4.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0507 -6.9474 -5.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0569 -7.9900 -5.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2157 -8.9311 -4.8615 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7078 -8.0292 -6.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4371 -6.0676 -3.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1942 -6.7015 -2.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3842 -7.5219 -2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0885 -9.0244 -2.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2036 -9.4665 -3.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8618 -9.2676 -5.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0320 -9.2727 -6.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0564 -9.1694 -5.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0233 -6.0388 -4.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6777 -1.8468 -0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2799 -3.0325 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2435 -4.1758 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0202 -5.3800 1.4323 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7544 -6.5560 2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3954 -7.8127 1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5273 -8.4300 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6976 -8.9717 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4959 -9.0781 2.7294 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7436 -9.3742 0.9169 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3099 -5.0455 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3603 -3.6637 0.8042 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5553 -2.9774 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8008 -3.1645 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7073 -2.5287 -1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0421 -2.6507 -3.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4084 -1.4795 -3.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0401 -3.6773 -4.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2465 -5.8183 0.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7514 0.6525 -1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5022 2.3934 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6225 1.0141 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7946 1.3348 2.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4311 0.4310 3.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9515 0.5834 3.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7285 0.1136 2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2198 0.1080 2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6150 -0.4023 3.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0410 0.4428 1.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8424 2.7157 2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6387 3.3573 1.1421 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2283 4.6678 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7557 4.6382 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3265 6.0528 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8250 6.0378 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3400 7.2818 0.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5433 5.0615 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1262 3.2769 3.4149 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4893 4.4410 0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5589 3.8729 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5883 3.1659 0.2678 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8167 1.7961 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2729 1.0744 1.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3735 5.4661 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6934 5.3416 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6904 6.5188 -0.9209 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8384 6.9753 -1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5046 8.2522 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8750 8.1951 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2869 9.5519 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5760 9.9430 1.8919 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1719 10.2496 0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6402 7.3721 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1091 6.7886 0.4299 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9030 7.5989 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0205 8.3891 2.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8290 9.3707 3.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0843 10.1509 4.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3763 9.4883 5.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5624 11.2507 3.8108 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4593 8.4956 -1.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2197 2.8726 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4159 4.0446 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0560 -0.5635 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6409 -0.2137 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5013 -4.1022 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7628 -5.2422 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0533 -5.3895 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2453 -4.8876 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4010 0.0472 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1062 0.0690 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4588 2.6894 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2390 4.4055 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8616 5.9808 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3841 6.1295 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1305 6.6691 -3.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3533 7.8838 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5168 5.9108 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6935 7.0258 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7796 8.4065 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2011 1.7508 -4.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2378 0.9974 -3.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7283 3.6833 -4.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5157 2.1578 -4.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4307 2.1705 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7874 3.8297 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1344 4.1384 -3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3433 -3.1122 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7144 -0.7757 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7544 0.9636 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3284 0.1965 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0408 -0.1516 3.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8778 1.5323 3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3369 1.2633 3.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6115 -0.4122 3.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5439 0.9088 7.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6688 -4.7996 2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0369 -5.3282 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1457 -4.0479 4.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7623 -3.4496 4.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5117 -5.9187 4.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4592 -5.2382 6.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0730 -7.5254 5.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7179 -7.5566 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6887 -6.8383 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1598 -4.1979 -3.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1117 -4.5017 -4.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4698 -5.4431 -4.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0909 -6.5478 -3.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1682 -7.4715 -5.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7434 -6.4083 -6.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8742 -9.5401 -5.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9185 -7.2202 -3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0432 -7.3029 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0442 -9.5619 -2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6053 -9.3229 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0135 -10.5361 -3.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7475 -8.9256 -3.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5147 -9.0868 -6.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6289 -2.7481 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6678 -4.1578 2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6186 -6.7264 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9073 -6.3277 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0221 -8.5675 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5618 -7.5910 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1153 -9.2746 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8994 -7.7049 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3471 -9.4373 3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4079 -3.3867 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4748 -1.9160 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7690 -2.7205 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8760 -4.2303 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5855 -1.4695 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7354 -3.0105 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5407 -1.7086 -4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2797 2.5169 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4872 0.4576 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9802 0.6386 4.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1794 -0.6016 2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2247 1.6190 3.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2590 -0.0095 4.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4322 -0.9001 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5227 0.7880 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5954 -0.3776 3.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8023 5.0869 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9262 5.3055 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1821 4.1401 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0654 4.0439 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0662 6.6230 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9139 6.5625 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3052 7.1577 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0959 3.2039 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0562 4.6818 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5381 5.3189 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5627 5.3507 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5765 6.1727 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4888 7.1655 -2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8484 9.1131 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4046 8.4489 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7019 7.5038 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0290 7.8543 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8828 10.8551 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4890 8.2958 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6042 6.9511 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7463 8.9411 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5231 7.6957 2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3708 10.0839 2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5797 8.8529 3.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9724 10.0987 5.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 24 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 36 38 2 0 + 31 39 2 0 + 18 40 2 0 + 17 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 47 49 2 0 + 43 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 55 57 2 0 + 50 58 2 0 + 14 59 2 0 + 13 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 66 68 2 0 + 62 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 74 76 2 0 + 69 77 2 0 + 10 78 2 0 + 9 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 1 0 + 82 83 1 0 + 83 84 1 0 + 84 85 1 0 + 85 86 1 0 + 85 87 2 0 + 81 88 1 0 + 88 89 1 0 + 89 90 1 0 + 90 91 1 0 + 91 92 1 0 + 92 93 1 0 + 93 94 1 0 + 93 95 2 0 + 88 96 2 0 + 6 97 2 0 + 5 98 1 0 + 98 99 1 0 + 99100 1 0 +100101 1 0 +101102 1 0 +102103 1 0 +103104 1 0 +104105 1 0 +104106 2 0 +100107 1 0 +107108 1 0 +108109 1 0 +109110 1 0 +110111 1 0 +111112 1 0 +112113 1 0 +112114 2 0 +107115 2 0 + 2116 1 0 +116117 1 0 +117118 1 0 +118119 1 0 +119120 2 0 +116121 1 0 +121122 1 0 +122123 1 0 +123124 1 0 +124125 1 0 +125126 1 0 +126127 1 0 +127128 1 0 +127129 2 0 +123130 1 0 +130131 1 0 +131132 1 0 +132133 1 0 +133134 1 0 +134135 1 0 +135136 1 0 +135137 2 0 +130138 2 0 +131121 1 0 +122 3 1 0 +108 98 1 0 + 99 7 1 0 + 89 79 1 0 + 80 11 1 0 + 70 60 1 0 + 61 15 1 0 + 51 41 1 0 + 42 19 1 0 +119 21 1 0 +118 23 1 0 + 32 22 1 0 + 4139 1 0 + 4140 1 0 + 8141 1 0 + 8142 1 0 + 12143 1 0 + 12144 1 0 + 16145 1 0 + 16146 1 0 + 20147 1 0 + 20148 1 0 + 22149 1 0 + 23150 1 0 + 25151 1 0 + 25152 1 0 + 26153 1 0 + 26154 1 0 + 27155 1 0 + 27156 1 0 + 29157 1 0 + 33158 1 0 + 33159 1 0 + 34160 1 0 + 34161 1 0 + 35162 1 0 + 35163 1 0 + 37164 1 0 + 41165 1 0 + 42166 1 0 + 44167 1 0 + 44168 1 0 + 45169 1 0 + 45170 1 0 + 46171 1 0 + 46172 1 0 + 48173 1 0 + 52174 1 0 + 52175 1 0 + 53176 1 0 + 53177 1 0 + 54178 1 0 + 54179 1 0 + 56180 1 0 + 60181 1 0 + 61182 1 0 + 63183 1 0 + 63184 1 0 + 64185 1 0 + 64186 1 0 + 65187 1 0 + 65188 1 0 + 67189 1 0 + 71190 1 0 + 71191 1 0 + 72192 1 0 + 72193 1 0 + 73194 1 0 + 73195 1 0 + 75196 1 0 + 79197 1 0 + 80198 1 0 + 82199 1 0 + 82200 1 0 + 83201 1 0 + 83202 1 0 + 84203 1 0 + 84204 1 0 + 86205 1 0 + 90206 1 0 + 90207 1 0 + 91208 1 0 + 91209 1 0 + 92210 1 0 + 92211 1 0 + 94212 1 0 + 98213 1 0 + 99214 1 0 +101215 1 0 +101216 1 0 +102217 1 0 +102218 1 0 +103219 1 0 +103220 1 0 +105221 1 0 +109222 1 0 +109223 1 0 +110224 1 0 +110225 1 0 +111226 1 0 +111227 1 0 +113228 1 0 +117229 1 0 +117230 1 0 +121231 1 0 +122232 1 0 +124233 1 0 +124234 1 0 +125235 1 0 +125236 1 0 +126237 1 0 +126238 1 0 +128239 1 0 +132240 1 0 +132241 1 0 +133242 1 0 +133243 1 0 +134244 1 0 +134245 1 0 +136246 1 0 +M END diff --git a/structures_3d/ASLQSLXFFMUJGN-UHFFFAOYSA-N.xyz b/structures_3d/ASLQSLXFFMUJGN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b73993b0a9f0ce5376097696b88c89c9060763e7 --- /dev/null +++ b/structures_3d/ASLQSLXFFMUJGN-UHFFFAOYSA-N.xyz @@ -0,0 +1,248 @@ +246 + +O 0.171849 2.582946 -1.160930 +C -0.250968 3.607755 -0.657006 +N -1.547325 4.103867 -0.776864 +C -2.629298 3.365492 -1.391968 +N -3.205695 2.351472 -0.534595 +C -2.697835 1.057016 -0.503608 +N -3.426852 0.297977 0.412174 +C -2.671238 -0.591281 1.264523 +N -2.625199 -1.965926 0.830516 +C -1.479864 -2.465830 0.202780 +N -1.366645 -3.822615 0.493468 +C -0.890352 -4.702254 -0.533466 +N 0.136431 -5.640801 -0.141814 +C 1.300747 -4.985423 0.326664 +N 2.298662 -5.062574 -0.639830 +C 3.671639 -4.710952 -0.372213 +N 3.888997 -3.339391 0.004412 +C 3.780724 -2.282361 -0.875789 +N 3.923228 -1.081726 -0.187488 +C 4.073896 0.115101 -0.963951 +N 3.896761 1.430357 -0.403768 +C 4.384772 2.584781 -1.134166 +C 3.597801 3.782735 -0.545954 +N 3.141680 4.504292 -1.700214 +C 2.716066 5.886458 -1.677802 +C 3.798098 6.880804 -2.106068 +C 5.004472 6.875544 -1.172618 +C 5.990506 7.954827 -1.519711 +O 7.240277 7.634417 -1.127626 +O 5.756548 9.030042 -2.038450 +C 3.427689 3.823189 -2.875456 +N 4.120823 2.652992 -2.558951 +C 4.890930 1.961253 -3.582369 +C 6.074392 2.752289 -4.157426 +C 7.155340 3.077627 -3.129965 +C 8.397108 3.627813 -3.775101 +O 9.395191 3.779431 -2.882180 +O 8.556270 3.937372 -4.941661 +O 3.213317 4.242002 -4.004479 +O 3.598436 -2.380297 -2.081994 +C 4.156541 -2.870542 1.343307 +C 4.333443 -1.324886 1.169803 +N 5.743117 -1.107968 1.448424 +C 6.305920 0.195255 1.743782 +C 6.388318 0.553044 3.231548 +C 5.040129 0.596784 3.942805 +C 5.202666 1.084806 5.357668 +O 4.316475 0.525392 6.201440 +O 6.010396 1.906345 5.760199 +C 6.344822 -2.268726 1.928661 +N 5.437559 -3.318963 1.851605 +C 5.609258 -4.518976 2.653228 +C 5.209488 -4.305904 4.114581 +C 5.502865 -5.525120 4.983466 +C 4.510648 -6.626542 4.740732 +O 3.666179 -6.802935 5.772161 +O 4.416263 -7.306299 3.729322 +O 7.461904 -2.339792 2.418062 +O 1.405598 -4.475876 1.435677 +C 0.588624 -6.580122 -1.152650 +C 1.947946 -6.033196 -1.637903 +N 1.644573 -5.541111 -2.965298 +C 2.630984 -4.979338 -3.868470 +C 3.643034 -5.990448 -4.399131 +C 3.050733 -6.947378 -5.426126 +C 4.056856 -7.990013 -5.813367 +O 4.215680 -8.931100 -4.861540 +O 4.707787 -8.029234 -6.841998 +C 0.437117 -6.067560 -3.423593 +N -0.194204 -6.701544 -2.356974 +C -1.384218 -7.521915 -2.491325 +C -1.088453 -9.024447 -2.524926 +C -0.203582 -9.466539 -3.687402 +C -0.861831 -9.267594 -5.026157 +O 0.032005 -9.272725 -6.034964 +O -2.056398 -9.169355 -5.245405 +O 0.023329 -6.038750 -4.572072 +O -0.677732 -1.846757 -0.472136 +C -3.279914 -3.032450 1.532914 +C -2.243503 -4.175784 1.578030 +N -3.020225 -5.379986 1.432338 +C -2.754448 -6.556017 2.242629 +C -2.395438 -7.812727 1.447747 +C -3.527284 -8.430048 0.624824 +C -4.697560 -8.971711 1.402112 +O -4.495915 -9.078108 2.729365 +O -5.743554 -9.374199 0.916874 +C -4.309928 -5.045518 1.005891 +N -4.360336 -3.663687 0.804184 +C -5.555321 -2.977415 0.368208 +C -5.800785 -3.164513 -1.128712 +C -4.707335 -2.528695 -1.981867 +C -5.042063 -2.650699 -3.439782 +O -5.408392 -1.479511 -3.994604 +O -5.040084 -3.677302 -4.097659 +O -5.246469 -5.818251 0.883104 +O -1.751370 0.652528 -1.153930 +C -4.502181 2.393420 0.078524 +C -4.622508 1.014081 0.787681 +N -4.794597 1.334840 2.181350 +C -5.431137 0.431035 3.129567 +C -6.951514 0.583409 3.271707 +C -7.728545 0.113591 2.042871 +C -9.219787 0.107972 2.239183 +O -9.614983 -0.402259 3.417301 +O -10.040978 0.442756 1.400358 +C -4.842372 2.715699 2.366870 +N -4.638729 3.357266 1.142130 +C -5.228276 4.667808 0.925584 +C -6.755685 4.638224 0.833173 +C -7.326549 6.052801 0.731265 +C -8.825015 6.037750 0.600651 +O -9.340009 7.281790 0.607924 +O -9.543269 5.061513 0.476216 +O -5.126236 3.276861 3.414900 +N 0.489312 4.440971 0.194833 +C 1.558865 3.872938 0.988261 +N 2.588297 3.165875 0.267801 +C 2.816684 1.796133 0.405296 +O 2.272929 1.074361 1.226180 +C -0.373477 5.466060 0.738400 +C -1.693398 5.341592 -0.068543 +N -1.690354 6.518843 -0.920874 +C -2.838416 6.975302 -1.683393 +C -3.504626 8.252184 -1.151957 +C -3.875022 8.195114 0.324985 +C -4.286923 9.551941 0.818694 +O -3.576028 9.942987 1.891871 +O -5.171875 10.249553 0.349465 +C -0.640179 7.372079 -0.589894 +N 0.109095 6.788567 0.429882 +C 0.903004 7.598860 1.333012 +C 0.020463 8.389144 2.301276 +C 0.829031 9.370738 3.140821 +C -0.084280 10.150859 4.041827 +O -0.376315 9.488329 5.176644 +O -0.562365 11.250715 3.810759 +O -0.459288 8.495550 -1.032757 +H -2.219700 2.872603 -2.283812 +H -3.415934 4.044602 -1.720843 +H -3.056050 -0.563533 2.285626 +H -1.640903 -0.213747 1.330558 +H -0.501307 -4.102210 -1.364964 +H -1.762758 -5.242209 -0.909318 +H 4.053254 -5.389530 0.393556 +H 4.245255 -4.887623 -1.288940 +H 3.401009 0.047195 -1.826210 +H 5.106237 0.069018 -1.333398 +H 5.458792 2.689386 -0.957470 +H 4.238983 4.405455 0.086293 +H 1.861639 5.980805 -2.358013 +H 2.384062 6.129531 -0.669303 +H 4.130511 6.669102 -3.129511 +H 3.353334 7.883795 -2.128449 +H 5.516759 5.910750 -1.246242 +H 4.693457 7.025833 -0.133265 +H 7.779611 8.406528 -1.410009 +H 4.201102 1.750822 -4.409082 +H 5.237761 0.997384 -3.208024 +H 5.728335 3.683261 -4.617939 +H 6.515697 2.157802 -4.969383 +H 7.430699 2.170512 -2.581011 +H 6.787439 3.829698 -2.423538 +H 10.134433 4.138363 -3.416195 +H 3.343276 -3.112243 2.028334 +H 3.714401 -0.775736 1.880268 +H 5.754406 0.963598 1.203886 +H 7.328441 0.196479 1.341383 +H 7.040769 -0.151649 3.756238 +H 6.877752 1.532266 3.313094 +H 4.336898 1.263263 3.432928 +H 4.611535 -0.412225 3.980158 +H 4.543898 0.908795 7.076466 +H 6.668786 -4.799619 2.608601 +H 5.036879 -5.328157 2.202318 +H 4.145661 -4.047888 4.173731 +H 5.762289 -3.449613 4.519897 +H 6.511702 -5.918733 4.811405 +H 5.459224 -5.238241 6.042108 +H 3.072967 -7.525406 5.478340 +H 0.717896 -7.556553 -0.674517 +H 2.688653 -6.838296 -1.696924 +H 3.159778 -4.197865 -3.333002 +H 2.111657 -4.501656 -4.708379 +H 4.469812 -5.443126 -4.871599 +H 4.090919 -6.547754 -3.568657 +H 2.168186 -7.471481 -5.046385 +H 2.743402 -6.408311 -6.327780 +H 4.874206 -9.540062 -5.260661 +H -1.918499 -7.220190 -3.399148 +H -2.043183 -7.302884 -1.648033 +H -2.044184 -9.561927 -2.564677 +H -0.605289 -9.322918 -1.588019 +H 0.013500 -10.536143 -3.589048 +H 0.747508 -8.925620 -3.668219 +H -0.514707 -9.086773 -6.827090 +H -3.628914 -2.748081 2.533192 +H -1.667797 -4.157758 2.510163 +H -3.618580 -6.726450 2.891007 +H -1.907291 -6.327710 2.899932 +H -2.022145 -8.567512 2.153901 +H -1.561790 -7.591048 0.776161 +H -3.115279 -9.274607 0.061132 +H -3.899439 -7.704943 -0.104333 +H -5.347136 -9.437343 3.052121 +H -6.407931 -3.386654 0.925514 +H -5.474776 -1.915950 0.611720 +H -6.769015 -2.720482 -1.391589 +H -5.875972 -4.230275 -1.372078 +H -4.585475 -1.469523 -1.727604 +H -3.735438 -3.010511 -1.828252 +H -5.540726 -1.708578 -4.939302 +H -5.279696 2.516946 -0.683935 +H -5.487177 0.457644 0.415104 +H -4.980232 0.638559 4.106325 +H -5.179375 -0.601592 2.867167 +H -7.224661 1.619025 3.497738 +H -7.258977 -0.009471 4.141691 +H -7.432152 -0.900108 1.753418 +H -7.522685 0.788028 1.202286 +H -10.595423 -0.377618 3.371935 +H -4.802299 5.086915 0.009904 +H -4.926227 5.305472 1.763880 +H -7.182145 4.140084 1.712389 +H -7.065362 4.043914 -0.034318 +H -7.066243 6.623033 1.630861 +H -6.913919 6.562512 -0.146699 +H -10.305166 7.157672 0.472201 +H 1.095917 3.203905 1.723322 +H 2.056177 4.681846 1.535099 +H -0.538131 5.318913 1.811417 +H -2.562704 5.350698 0.593708 +H -3.576478 6.172695 -1.739795 +H -2.488750 7.165536 -2.703937 +H -2.848391 9.113069 -1.328085 +H -4.404645 8.448863 -1.747887 +H -4.701852 7.503764 0.503507 +H -3.029009 7.854312 0.929346 +H -3.882850 10.855137 2.083248 +H 1.489002 8.295800 0.720476 +H 1.604232 6.951067 1.868132 +H -0.746329 8.941106 1.743680 +H -0.523102 7.695731 2.956460 +H 1.370775 10.083889 2.506845 +H 1.579682 8.852937 3.749336 +H -0.972421 10.098665 5.659768 diff --git a/structures_3d/ATADHKWKHYVBTJ-FVGYRXGTSA-N.pdb b/structures_3d/ATADHKWKHYVBTJ-FVGYRXGTSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d914f961da933c324c75090cd8e19c1852ba8b5c --- /dev/null +++ b/structures_3d/ATADHKWKHYVBTJ-FVGYRXGTSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 -3.012 1.191 0.306 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.209 0.340 1.167 1.00 0.00 N +HETATM 3 C2 UNL 1 -1.989 -0.963 0.579 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.106 -0.916 -0.636 1.00 0.00 C +HETATM 5 C4 UNL 1 0.297 -0.535 -0.349 1.00 0.00 C +HETATM 6 C5 UNL 1 0.728 0.769 -0.234 1.00 0.00 C +HETATM 7 C6 UNL 1 2.043 1.052 0.033 1.00 0.00 C +HETATM 8 C7 UNL 1 2.965 0.024 0.194 1.00 0.00 C +HETATM 9 C8 UNL 1 2.556 -1.281 0.084 1.00 0.00 C +HETATM 10 C9 UNL 1 1.233 -1.563 -0.186 1.00 0.00 C +HETATM 11 O1 UNL 1 4.284 0.323 0.462 1.00 0.00 O +HETATM 12 O2 UNL 1 2.450 2.369 0.143 1.00 0.00 O +HETATM 13 O3 UNL 1 -1.608 -0.129 -1.651 1.00 0.00 O +HETATM 14 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 15 H1 UNL 1 -3.609 0.600 -0.416 1.00 0.00 H +HETATM 16 H2 UNL 1 -3.698 1.831 0.898 1.00 0.00 H +HETATM 17 H3 UNL 1 -2.340 1.863 -0.256 1.00 0.00 H +HETATM 18 H4 UNL 1 -2.754 0.187 2.051 1.00 0.00 H +HETATM 19 H5 UNL 1 -1.427 -1.561 1.337 1.00 0.00 H +HETATM 20 H6 UNL 1 -2.907 -1.516 0.345 1.00 0.00 H +HETATM 21 H7 UNL 1 -1.128 -1.969 -1.052 1.00 0.00 H +HETATM 22 H8 UNL 1 0.036 1.572 -0.354 1.00 0.00 H +HETATM 23 H9 UNL 1 3.286 -2.080 0.211 1.00 0.00 H +HETATM 24 H10 UNL 1 0.928 -2.615 -0.270 1.00 0.00 H +HETATM 25 H11 UNL 1 4.854 0.754 -0.250 1.00 0.00 H +HETATM 26 H12 UNL 1 3.233 2.628 0.736 1.00 0.00 H +HETATM 27 H13 UNL 1 -1.105 -0.374 -2.485 1.00 0.00 H +HETATM 28 H14 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 18 +CONECT 3 4 19 20 +CONECT 4 5 13 21 +CONECT 5 6 6 10 +CONECT 6 7 22 +CONECT 7 8 8 12 +CONECT 8 9 11 +CONECT 9 10 10 23 +CONECT 10 24 +CONECT 11 25 +CONECT 12 26 +CONECT 13 27 +CONECT 14 28 +END diff --git a/structures_3d/ATADHKWKHYVBTJ-FVGYRXGTSA-N.sdf b/structures_3d/ATADHKWKHYVBTJ-FVGYRXGTSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..25053c0af9b3f95dc958ac5c175104f00ae72738 --- /dev/null +++ b/structures_3d/ATADHKWKHYVBTJ-FVGYRXGTSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 28 27 0 0 0 0 0 0 0 0999 V2000 + -3.0120 1.1910 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2090 0.3397 1.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9887 -0.9630 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1059 -0.9162 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2967 -0.5345 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7279 0.7686 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0434 1.0524 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9651 0.0237 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5565 -1.2811 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2332 -1.5627 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2839 0.3233 0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4496 2.3690 0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6079 -0.1293 -1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6095 0.5997 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6984 1.8312 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3397 1.8627 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7540 0.1866 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4272 -1.5612 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9073 -1.5155 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1279 -1.9688 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0356 1.5723 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2856 -2.0802 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9279 -2.6154 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8536 0.7543 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2331 2.6277 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1048 -0.3742 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 7 12 1 0 + 4 13 1 0 + 10 5 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 2 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 6 22 1 0 + 9 23 1 0 + 10 24 1 0 + 11 25 1 0 + 12 26 1 0 + 13 27 1 0 + 14 28 1 0 +M END diff --git a/structures_3d/ATADHKWKHYVBTJ-FVGYRXGTSA-N.xyz b/structures_3d/ATADHKWKHYVBTJ-FVGYRXGTSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..508a662318e452c967df749fab217f760264a8b6 --- /dev/null +++ b/structures_3d/ATADHKWKHYVBTJ-FVGYRXGTSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -3.012025 1.191046 0.306337 +N -2.208989 0.339694 1.166986 +C -1.988689 -0.962996 0.578864 +C -1.105876 -0.916224 -0.636038 +C 0.296706 -0.534522 -0.348770 +C 0.727917 0.768595 -0.234219 +C 2.043419 1.052417 0.033454 +C 2.965137 0.023703 0.193807 +C 2.556477 -1.281117 0.083640 +C 1.233221 -1.562686 -0.185551 +O 4.283870 0.323300 0.462364 +O 2.449647 2.369009 0.143314 +O -1.607932 -0.129290 -1.651361 +Cl 0.682834 0.000000 0.000000 +H -3.609472 0.599667 -0.416401 +H -3.698362 1.831202 0.897601 +H -2.339742 1.862718 -0.256136 +H -2.754041 0.186608 2.051441 +H -1.427217 -1.561173 1.337001 +H -2.907274 -1.515534 0.344933 +H -1.127867 -1.968810 -1.051951 +H 0.035638 1.572253 -0.353791 +H 3.285580 -2.080197 0.210797 +H 0.927941 -2.615424 -0.269563 +H 4.853589 0.754262 -0.250411 +H 3.233125 2.627727 0.735823 +H -1.104782 -0.374228 -2.485488 +H -0.682834 0.000000 0.000000 diff --git a/structures_3d/ATHGHQPFGPMSJY-UHFFFAOYSA-Q.pdb b/structures_3d/ATHGHQPFGPMSJY-UHFFFAOYSA-Q.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4aecd0c4d5544e5d497ad81ce596a1e053df4c3c --- /dev/null +++ b/structures_3d/ATHGHQPFGPMSJY-UHFFFAOYSA-Q.pdb @@ -0,0 +1,43 @@ +HETATM 1 N1 UNL 1 5.082 -0.286 -1.727 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 4.239 -0.170 -0.510 1.00 0.00 C +HETATM 3 C2 UNL 1 2.751 -0.044 -0.875 1.00 0.00 C +HETATM 4 C3 UNL 1 1.877 0.085 0.382 1.00 0.00 C +HETATM 5 N2 UNL 1 0.416 0.235 0.011 1.00 0.00 N1+ +HETATM 6 C4 UNL 1 -0.480 0.430 1.211 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.940 0.702 0.804 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.721 -0.542 0.351 1.00 0.00 C +HETATM 9 C7 UNL 1 -4.190 -0.271 -0.022 1.00 0.00 C +HETATM 10 N3 UNL 1 -5.035 -0.037 1.172 1.00 0.00 N1+ +HETATM 11 H1 UNL 1 5.027 0.527 -2.360 1.00 0.00 H +HETATM 12 H2 UNL 1 4.892 -1.128 -2.292 1.00 0.00 H +HETATM 13 H3 UNL 1 6.083 -0.357 -1.472 1.00 0.00 H +HETATM 14 H4 UNL 1 4.428 -1.065 0.089 1.00 0.00 H +HETATM 15 H5 UNL 1 4.592 0.713 0.032 1.00 0.00 H +HETATM 16 H6 UNL 1 2.604 0.832 -1.518 1.00 0.00 H +HETATM 17 H7 UNL 1 2.438 -0.923 -1.452 1.00 0.00 H +HETATM 18 H8 UNL 1 1.954 -0.807 1.012 1.00 0.00 H +HETATM 19 H9 UNL 1 2.152 0.974 0.959 1.00 0.00 H +HETATM 20 H10 UNL 1 0.107 -0.590 -0.523 1.00 0.00 H +HETATM 21 H11 UNL 1 0.305 1.049 -0.614 1.00 0.00 H +HETATM 22 H12 UNL 1 -0.083 1.294 1.754 1.00 0.00 H +HETATM 23 H13 UNL 1 -0.393 -0.466 1.833 1.00 0.00 H +HETATM 24 H14 UNL 1 -2.451 1.130 1.675 1.00 0.00 H +HETATM 25 H15 UNL 1 -1.970 1.464 0.015 1.00 0.00 H +HETATM 26 H16 UNL 1 -2.676 -1.312 1.132 1.00 0.00 H +HETATM 27 H17 UNL 1 -2.224 -0.960 -0.532 1.00 0.00 H +HETATM 28 H18 UNL 1 -4.290 0.606 -0.667 1.00 0.00 H +HETATM 29 H19 UNL 1 -4.617 -1.141 -0.529 1.00 0.00 H +HETATM 30 H20 UNL 1 -4.804 0.810 1.706 1.00 0.00 H +HETATM 31 H21 UNL 1 -5.047 -0.836 1.824 1.00 0.00 H +HETATM 32 H22 UNL 1 -6.022 0.084 0.885 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 14 15 +CONECT 3 4 16 17 +CONECT 4 5 18 19 +CONECT 5 6 20 21 +CONECT 6 7 22 23 +CONECT 7 8 24 25 +CONECT 8 9 26 27 +CONECT 9 10 28 29 +CONECT 10 30 31 32 +END diff --git a/structures_3d/ATHGHQPFGPMSJY-UHFFFAOYSA-Q.sdf b/structures_3d/ATHGHQPFGPMSJY-UHFFFAOYSA-Q.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ee35638e61cc2d974637ffa6d6bd8cc1fd8474b1 --- /dev/null +++ b/structures_3d/ATHGHQPFGPMSJY-UHFFFAOYSA-Q.sdf @@ -0,0 +1,69 @@ + + RDKit 3D + + 32 31 0 0 0 0 0 0 0 0999 V2000 + 5.0819 -0.2862 -1.7274 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2388 -0.1696 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7514 -0.0443 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8765 0.0853 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4155 0.2354 0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4804 0.4297 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9402 0.7023 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7215 -0.5425 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1898 -0.2714 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0355 -0.0375 1.1717 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0266 0.5274 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8919 -1.1285 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0828 -0.3572 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4281 -1.0651 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5917 0.7128 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6040 0.8321 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4378 -0.9227 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9539 -0.8069 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1520 0.9742 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1070 -0.5897 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3052 1.0490 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0832 1.2940 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3934 -0.4664 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4508 1.1300 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9698 1.4639 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6762 -1.3115 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2236 -0.9597 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2903 0.6061 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6172 -1.1414 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8037 0.8105 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0473 -0.8360 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0224 0.0839 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 6 22 1 0 + 6 23 1 0 + 7 24 1 0 + 7 25 1 0 + 8 26 1 0 + 8 27 1 0 + 9 28 1 0 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 10 32 1 0 +M CHG 3 1 1 5 1 10 1 +M END diff --git a/structures_3d/ATHGHQPFGPMSJY-UHFFFAOYSA-Q.xyz b/structures_3d/ATHGHQPFGPMSJY-UHFFFAOYSA-Q.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b63ac32487a7e6488a1d38db6d8018f555d0ae93 --- /dev/null +++ b/structures_3d/ATHGHQPFGPMSJY-UHFFFAOYSA-Q.xyz @@ -0,0 +1,34 @@ +32 + +N 5.081851 -0.286202 -1.727355 +C 4.238751 -0.169599 -0.509787 +C 2.751387 -0.044290 -0.875290 +C 1.876505 0.085346 0.382361 +N 0.415530 0.235360 0.010843 +C -0.480427 0.429734 1.210980 +C -1.940153 0.702319 0.803830 +C -2.721459 -0.542460 0.351249 +C -4.189798 -0.271380 -0.021688 +N -5.035480 -0.037495 1.171688 +H 5.026633 0.527351 -2.359736 +H 4.891945 -1.128464 -2.292228 +H 6.082766 -0.357224 -1.471588 +H 4.428089 -1.065124 0.089413 +H 4.591667 0.712804 0.032314 +H 2.603991 0.832077 -1.518051 +H 2.437814 -0.922727 -1.452324 +H 1.953922 -0.806918 1.012057 +H 2.151983 0.974229 0.959384 +H 0.107021 -0.589691 -0.523435 +H 0.305248 1.048954 -0.614487 +H -0.083156 1.294002 1.753555 +H -0.393411 -0.466388 1.833408 +H -2.450798 1.130021 1.675101 +H -1.969792 1.463926 0.015463 +H -2.676192 -1.311545 1.131895 +H -2.223590 -0.959662 -0.532346 +H -4.290254 0.606065 -0.667104 +H -4.617175 -1.141386 -0.529370 +H -4.803664 0.810463 1.705986 +H -5.047314 -0.835988 1.824047 +H -6.022441 0.083893 0.885093 diff --git a/structures_3d/ATINCSYRHURBSP-UHFFFAOYSA-K.pdb b/structures_3d/ATINCSYRHURBSP-UHFFFAOYSA-K.pdb new file mode 100644 index 0000000000000000000000000000000000000000..820ef224c9c53d5d9c5ec1bd3071f6b745e8e99d --- /dev/null +++ b/structures_3d/ATINCSYRHURBSP-UHFFFAOYSA-K.pdb @@ -0,0 +1,2 @@ +HETATM 1 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +END diff --git a/structures_3d/ATINCSYRHURBSP-UHFFFAOYSA-K.sdf b/structures_3d/ATINCSYRHURBSP-UHFFFAOYSA-K.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ad1f125295418df2091e8624fce1e7ef952be6b2 --- /dev/null +++ b/structures_3d/ATINCSYRHURBSP-UHFFFAOYSA-K.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/ATINCSYRHURBSP-UHFFFAOYSA-K.xyz b/structures_3d/ATINCSYRHURBSP-UHFFFAOYSA-K.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7d9d8ad4dd74afbc00f97307dd244ffcee7c6601 --- /dev/null +++ b/structures_3d/ATINCSYRHURBSP-UHFFFAOYSA-K.xyz @@ -0,0 +1,3 @@ +1 + +Cl 0.000000 0.000000 0.000000 diff --git a/structures_3d/ATUOYWHBWRKTHZ-AUOAYUKBSA-N.pdb b/structures_3d/ATUOYWHBWRKTHZ-AUOAYUKBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ab51adb445a365b0c41a199338404684cd84df67 --- /dev/null +++ b/structures_3d/ATUOYWHBWRKTHZ-AUOAYUKBSA-N.pdb @@ -0,0 +1,15 @@ +HETATM 1 C1 UNL 1 1.211 -0.175 -0.372 1.00 0.00 C +HETATM 2 C2 UNL 1 0.034 -0.189 0.589 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.236 0.318 -0.073 1.00 0.00 C +HETATM 4 H1 UNL 1 1.412 0.840 -0.731 1.00 0.00 H +HETATM 5 H2 UNL 1 2.112 -0.544 0.128 1.00 0.00 H +HETATM 6 H3 UNL 1 1.017 -0.814 -1.239 1.00 0.00 H +HETATM 7 H4 UNL 1 -0.127 -1.210 0.954 1.00 0.00 H +HETATM 8 H5 UNL 1 0.266 0.435 1.459 1.00 0.00 H +HETATM 9 H6 UNL 1 -2.068 0.298 0.638 1.00 0.00 H +HETATM 10 H7 UNL 1 -1.507 -0.306 -0.931 1.00 0.00 H +HETATM 11 H8 UNL 1 -1.113 1.348 -0.423 1.00 0.00 H +CONECT 1 2 4 5 6 +CONECT 2 3 7 8 +CONECT 3 9 10 11 +END diff --git a/structures_3d/ATUOYWHBWRKTHZ-AUOAYUKBSA-N.sdf b/structures_3d/ATUOYWHBWRKTHZ-AUOAYUKBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1923af855497e097467031f1a0404c5c0e0be5e5 --- /dev/null +++ b/structures_3d/ATUOYWHBWRKTHZ-AUOAYUKBSA-N.sdf @@ -0,0 +1,26 @@ + + RDKit 3D + + 11 10 0 0 0 0 0 0 0 0999 V2000 + 1.2108 -0.1749 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0339 -0.1891 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2364 0.3176 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4119 0.8395 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1124 -0.5435 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0171 -0.8142 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1270 -1.2097 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2657 0.4350 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0684 0.2978 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5074 -0.3062 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1126 1.3475 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 1 4 1 0 + 1 5 1 0 + 1 6 1 0 + 2 7 1 0 + 2 8 1 0 + 3 9 1 0 + 3 10 1 0 + 3 11 1 0 +M END diff --git a/structures_3d/ATUOYWHBWRKTHZ-AUOAYUKBSA-N.xyz b/structures_3d/ATUOYWHBWRKTHZ-AUOAYUKBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b5a9ad6d5374d867b9feb14d6cce81c541fb80ec --- /dev/null +++ b/structures_3d/ATUOYWHBWRKTHZ-AUOAYUKBSA-N.xyz @@ -0,0 +1,13 @@ +11 + +C 1.210836 -0.174866 -0.371642 +C 0.033860 -0.189097 0.589031 +C -1.236390 0.317571 -0.072876 +H 1.411933 0.839536 -0.730748 +H 2.112380 -0.543514 0.127572 +H 1.017132 -0.814150 -1.238939 +H -0.126974 -1.209651 0.953738 +H 0.265678 0.435035 1.459162 +H -2.068373 0.297751 0.637974 +H -1.507443 -0.306150 -0.930730 +H -1.112641 1.347537 -0.422541 diff --git a/structures_3d/ATWADHNMWOUJFB-UHFFFAOYSA-N.pdb b/structures_3d/ATWADHNMWOUJFB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a9ad06754cb1e55384edbcd16289d9d72ca123c3 --- /dev/null +++ b/structures_3d/ATWADHNMWOUJFB-UHFFFAOYSA-N.pdb @@ -0,0 +1,458 @@ +HETATM 1 O1 UNL 1 1.762 0.311 -0.713 1.00 0.00 O +HETATM 2 C1 UNL 1 2.577 0.996 -0.112 1.00 0.00 C +HETATM 3 N1 UNL 1 3.701 0.588 0.593 1.00 0.00 N +HETATM 4 C2 UNL 1 3.999 -0.843 0.694 1.00 0.00 C +HETATM 5 N2 UNL 1 4.134 -1.446 -0.667 1.00 0.00 N +HETATM 6 C3 UNL 1 2.976 -2.200 -1.012 1.00 0.00 C +HETATM 7 N3 UNL 1 3.059 -3.406 -0.254 1.00 0.00 N +HETATM 8 C4 UNL 1 1.996 -4.397 -0.477 1.00 0.00 C +HETATM 9 N4 UNL 1 0.882 -4.460 0.496 1.00 0.00 N +HETATM 10 C5 UNL 1 -0.333 -4.929 0.041 1.00 0.00 C +HETATM 11 N5 UNL 1 -1.347 -4.529 0.889 1.00 0.00 N +HETATM 12 C6 UNL 1 -2.753 -4.674 0.495 1.00 0.00 C +HETATM 13 N6 UNL 1 -3.533 -3.467 0.162 1.00 0.00 N +HETATM 14 C7 UNL 1 -2.977 -2.246 -0.176 1.00 0.00 C +HETATM 15 N7 UNL 1 -3.847 -1.517 -0.938 1.00 0.00 N +HETATM 16 C8 UNL 1 -3.629 -0.092 -1.076 1.00 0.00 C +HETATM 17 N8 UNL 1 -3.922 0.804 0.060 1.00 0.00 N +HETATM 18 C9 UNL 1 -3.739 2.140 -0.266 1.00 0.00 C +HETATM 19 N9 UNL 1 -3.173 2.820 0.810 1.00 0.00 N +HETATM 20 C10 UNL 1 -2.567 4.142 0.640 1.00 0.00 C +HETATM 21 N10 UNL 1 -1.389 4.172 -0.227 1.00 0.00 N +HETATM 22 C11 UNL 1 -1.076 5.317 -1.031 1.00 0.00 C +HETATM 23 C12 UNL 1 0.255 4.854 -1.746 1.00 0.00 C +HETATM 24 N11 UNL 1 1.036 6.065 -1.810 1.00 0.00 N +HETATM 25 C13 UNL 1 2.247 6.186 -2.615 1.00 0.00 C +HETATM 26 C14 UNL 1 1.967 6.816 -3.966 1.00 0.00 C +HETATM 27 C15 UNL 1 3.132 6.541 -4.925 1.00 0.00 C +HETATM 28 C16 UNL 1 2.911 7.112 -6.338 1.00 0.00 C +HETATM 29 C17 UNL 1 3.062 8.639 -6.399 1.00 0.00 C +HETATM 30 C18 UNL 1 1.894 9.437 -5.820 1.00 0.00 C +HETATM 31 O2 UNL 1 0.683 9.159 -6.389 1.00 0.00 O +HETATM 32 O3 UNL 1 2.052 10.286 -4.966 1.00 0.00 O +HETATM 33 C19 UNL 1 0.561 7.015 -0.915 1.00 0.00 C +HETATM 34 N12 UNL 1 -0.596 6.522 -0.332 1.00 0.00 N +HETATM 35 C20 UNL 1 -1.356 7.258 0.651 1.00 0.00 C +HETATM 36 C21 UNL 1 -2.527 8.085 0.085 1.00 0.00 C +HETATM 37 C22 UNL 1 -2.086 9.398 -0.594 1.00 0.00 C +HETATM 38 C23 UNL 1 -1.949 9.256 -2.131 1.00 0.00 C +HETATM 39 C24 UNL 1 -1.500 10.573 -2.753 1.00 0.00 C +HETATM 40 C25 UNL 1 -2.536 11.683 -2.711 1.00 0.00 C +HETATM 41 O4 UNL 1 -3.759 11.343 -2.264 1.00 0.00 O +HETATM 42 O5 UNL 1 -2.310 12.831 -3.089 1.00 0.00 O +HETATM 43 O6 UNL 1 1.102 8.081 -0.670 1.00 0.00 O +HETATM 44 O7 UNL 1 -4.001 2.636 -1.349 1.00 0.00 O +HETATM 45 C26 UNL 1 -3.503 0.585 1.437 1.00 0.00 C +HETATM 46 C27 UNL 1 -2.881 1.946 1.893 1.00 0.00 C +HETATM 47 N13 UNL 1 -3.572 2.248 3.135 1.00 0.00 N +HETATM 48 C28 UNL 1 -3.235 3.370 4.010 1.00 0.00 C +HETATM 49 C29 UNL 1 -4.449 4.282 4.282 1.00 0.00 C +HETATM 50 C30 UNL 1 -5.260 4.665 3.028 1.00 0.00 C +HETATM 51 C31 UNL 1 -6.427 5.580 3.402 1.00 0.00 C +HETATM 52 C32 UNL 1 -7.247 6.003 2.180 1.00 0.00 C +HETATM 53 C33 UNL 1 -6.443 6.878 1.238 1.00 0.00 C +HETATM 54 O8 UNL 1 -6.603 8.195 1.430 1.00 0.00 O +HETATM 55 O9 UNL 1 -5.712 6.433 0.358 1.00 0.00 O +HETATM 56 C34 UNL 1 -4.418 1.231 3.501 1.00 0.00 C +HETATM 57 N14 UNL 1 -4.622 0.426 2.396 1.00 0.00 N +HETATM 58 C35 UNL 1 -5.486 -0.748 2.472 1.00 0.00 C +HETATM 59 C36 UNL 1 -6.970 -0.410 2.186 1.00 0.00 C +HETATM 60 C37 UNL 1 -7.552 0.583 3.192 1.00 0.00 C +HETATM 61 C38 UNL 1 -9.055 0.703 3.065 1.00 0.00 C +HETATM 62 C39 UNL 1 -9.603 1.776 4.014 1.00 0.00 C +HETATM 63 C40 UNL 1 -9.443 1.363 5.464 1.00 0.00 C +HETATM 64 O10 UNL 1 -10.403 0.548 5.913 1.00 0.00 O +HETATM 65 O11 UNL 1 -8.480 1.645 6.173 1.00 0.00 O +HETATM 66 O12 UNL 1 -4.911 1.087 4.607 1.00 0.00 O +HETATM 67 O13 UNL 1 -1.877 -1.853 0.182 1.00 0.00 O +HETATM 68 C41 UNL 1 -4.887 -3.541 -0.324 1.00 0.00 C +HETATM 69 C42 UNL 1 -5.144 -2.124 -0.963 1.00 0.00 C +HETATM 70 N15 UNL 1 -5.697 -2.399 -2.255 1.00 0.00 N +HETATM 71 C43 UNL 1 -6.520 -1.381 -2.920 1.00 0.00 C +HETATM 72 C44 UNL 1 -5.898 -0.855 -4.212 1.00 0.00 C +HETATM 73 C45 UNL 1 -6.089 -1.810 -5.383 1.00 0.00 C +HETATM 74 C46 UNL 1 -5.433 -1.266 -6.658 1.00 0.00 C +HETATM 75 C47 UNL 1 -5.581 -2.242 -7.834 1.00 0.00 C +HETATM 76 C48 UNL 1 -4.902 -3.574 -7.546 1.00 0.00 C +HETATM 77 O14 UNL 1 -3.589 -3.571 -7.773 1.00 0.00 O +HETATM 78 O15 UNL 1 -5.474 -4.531 -7.018 1.00 0.00 O +HETATM 79 C49 UNL 1 -5.926 -3.772 -2.399 1.00 0.00 C +HETATM 80 N16 UNL 1 -5.267 -4.484 -1.365 1.00 0.00 N +HETATM 81 C50 UNL 1 -5.833 -5.784 -0.977 1.00 0.00 C +HETATM 82 C51 UNL 1 -4.965 -7.032 -1.170 1.00 0.00 C +HETATM 83 C52 UNL 1 -5.645 -8.207 -1.930 1.00 0.00 C +HETATM 84 C53 UNL 1 -6.134 -7.907 -3.378 1.00 0.00 C +HETATM 85 C54 UNL 1 -7.613 -8.231 -3.667 1.00 0.00 C +HETATM 86 C55 UNL 1 -8.602 -7.340 -2.942 1.00 0.00 C +HETATM 87 O16 UNL 1 -9.577 -6.833 -3.711 1.00 0.00 O +HETATM 88 O17 UNL 1 -8.572 -7.131 -1.741 1.00 0.00 O +HETATM 89 O18 UNL 1 -6.730 -4.251 -3.202 1.00 0.00 O +HETATM 90 O19 UNL 1 -0.488 -5.583 -0.969 1.00 0.00 O +HETATM 91 C56 UNL 1 0.718 -3.665 1.700 1.00 0.00 C +HETATM 92 C57 UNL 1 -0.836 -3.823 2.016 1.00 0.00 C +HETATM 93 N17 UNL 1 -0.860 -4.548 3.279 1.00 0.00 N +HETATM 94 C58 UNL 1 -1.979 -5.349 3.757 1.00 0.00 C +HETATM 95 C59 UNL 1 -1.839 -6.819 3.302 1.00 0.00 C +HETATM 96 C60 UNL 1 -3.119 -7.629 3.494 1.00 0.00 C +HETATM 97 C61 UNL 1 -3.468 -7.802 4.969 1.00 0.00 C +HETATM 98 C62 UNL 1 -4.599 -8.825 5.149 1.00 0.00 C +HETATM 99 C63 UNL 1 -4.804 -9.112 6.619 1.00 0.00 C +HETATM 100 O20 UNL 1 -5.810 -9.975 6.854 1.00 0.00 O +HETATM 101 O21 UNL 1 -4.151 -8.651 7.538 1.00 0.00 O +HETATM 102 C64 UNL 1 0.394 -4.621 3.842 1.00 0.00 C +HETATM 103 N18 UNL 1 1.330 -4.195 2.924 1.00 0.00 N +HETATM 104 C65 UNL 1 2.752 -4.446 3.131 1.00 0.00 C +HETATM 105 C66 UNL 1 3.198 -5.806 2.603 1.00 0.00 C +HETATM 106 C67 UNL 1 2.333 -7.004 3.014 1.00 0.00 C +HETATM 107 C68 UNL 1 2.810 -8.245 2.287 1.00 0.00 C +HETATM 108 C69 UNL 1 1.878 -9.437 2.492 1.00 0.00 C +HETATM 109 C70 UNL 1 2.283 -10.550 1.548 1.00 0.00 C +HETATM 110 O22 UNL 1 1.831 -11.754 1.921 1.00 0.00 O +HETATM 111 O23 UNL 1 2.964 -10.406 0.540 1.00 0.00 O +HETATM 112 O24 UNL 1 0.635 -5.050 4.968 1.00 0.00 O +HETATM 113 O25 UNL 1 2.385 -2.089 -2.074 1.00 0.00 O +HETATM 114 C71 UNL 1 5.128 -2.442 -0.899 1.00 0.00 C +HETATM 115 C72 UNL 1 4.402 -3.787 -0.681 1.00 0.00 C +HETATM 116 N19 UNL 1 5.228 -4.462 0.294 1.00 0.00 N +HETATM 117 C73 UNL 1 5.507 -5.905 0.165 1.00 0.00 C +HETATM 118 C74 UNL 1 6.610 -6.231 -0.856 1.00 0.00 C +HETATM 119 C75 UNL 1 6.159 -7.126 -2.016 1.00 0.00 C +HETATM 120 C76 UNL 1 5.181 -6.460 -2.996 1.00 0.00 C +HETATM 121 C77 UNL 1 5.734 -5.232 -3.737 1.00 0.00 C +HETATM 122 C78 UNL 1 6.812 -5.627 -4.723 1.00 0.00 C +HETATM 123 O26 UNL 1 6.330 -6.141 -5.858 1.00 0.00 O +HETATM 124 O27 UNL 1 8.021 -5.646 -4.479 1.00 0.00 O +HETATM 125 C79 UNL 1 6.281 -3.623 0.708 1.00 0.00 C +HETATM 126 N20 UNL 1 6.295 -2.493 -0.083 1.00 0.00 N +HETATM 127 C80 UNL 1 7.377 -1.499 -0.162 1.00 0.00 C +HETATM 128 C81 UNL 1 8.380 -1.752 -1.299 1.00 0.00 C +HETATM 129 C82 UNL 1 7.880 -1.221 -2.654 1.00 0.00 C +HETATM 130 C83 UNL 1 9.056 -0.832 -3.564 1.00 0.00 C +HETATM 131 C84 UNL 1 8.594 -0.055 -4.810 1.00 0.00 C +HETATM 132 C85 UNL 1 7.843 -0.919 -5.810 1.00 0.00 C +HETATM 133 O28 UNL 1 7.588 -0.247 -6.945 1.00 0.00 O +HETATM 134 O29 UNL 1 7.501 -2.083 -5.639 1.00 0.00 O +HETATM 135 O30 UNL 1 7.083 -3.937 1.581 1.00 0.00 O +HETATM 136 N21 UNL 1 2.451 2.343 0.025 1.00 0.00 N +HETATM 137 C86 UNL 1 1.988 3.164 -1.070 1.00 0.00 C +HETATM 138 N22 UNL 1 0.765 3.905 -0.825 1.00 0.00 N +HETATM 139 C87 UNL 1 -0.255 3.442 0.003 1.00 0.00 C +HETATM 140 O31 UNL 1 -0.167 2.549 0.835 1.00 0.00 O +HETATM 141 C88 UNL 1 3.034 2.783 1.246 1.00 0.00 C +HETATM 142 C89 UNL 1 3.916 1.544 1.654 1.00 0.00 C +HETATM 143 N23 UNL 1 5.236 2.131 1.690 1.00 0.00 N +HETATM 144 C90 UNL 1 6.418 1.438 2.175 1.00 0.00 C +HETATM 145 C91 UNL 1 6.495 1.313 3.688 1.00 0.00 C +HETATM 146 C92 UNL 1 6.686 2.667 4.353 1.00 0.00 C +HETATM 147 C93 UNL 1 7.096 2.502 5.821 1.00 0.00 C +HETATM 148 C94 UNL 1 7.585 3.830 6.417 1.00 0.00 C +HETATM 149 C95 UNL 1 8.894 4.294 5.798 1.00 0.00 C +HETATM 150 O32 UNL 1 9.164 5.566 6.099 1.00 0.00 O +HETATM 151 O33 UNL 1 9.645 3.619 5.106 1.00 0.00 O +HETATM 152 C96 UNL 1 5.201 3.513 1.493 1.00 0.00 C +HETATM 153 N24 UNL 1 3.928 3.904 1.183 1.00 0.00 N +HETATM 154 C97 UNL 1 3.331 5.274 1.348 1.00 0.00 C +HETATM 155 C98 UNL 1 4.152 6.484 0.875 1.00 0.00 C +HETATM 156 C99 UNL 1 5.179 6.954 1.915 1.00 0.00 C +HETATM 157 CA0 UNL 1 5.730 8.351 1.575 1.00 0.00 C +HETATM 158 CA1 UNL 1 6.523 8.351 0.264 1.00 0.00 C +HETATM 159 CA2 UNL 1 6.072 9.479 -0.620 1.00 0.00 C +HETATM 160 O34 UNL 1 6.704 10.640 -0.372 1.00 0.00 O +HETATM 161 O35 UNL 1 5.174 9.391 -1.440 1.00 0.00 O +HETATM 162 O36 UNL 1 6.169 4.217 1.645 1.00 0.00 O +HETATM 163 H1 UNL 1 3.187 -1.315 1.252 1.00 0.00 H +HETATM 164 H2 UNL 1 4.921 -0.982 1.257 1.00 0.00 H +HETATM 165 H3 UNL 1 2.424 -5.397 -0.446 1.00 0.00 H +HETATM 166 H4 UNL 1 1.591 -4.285 -1.491 1.00 0.00 H +HETATM 167 H5 UNL 1 -3.275 -5.188 1.294 1.00 0.00 H +HETATM 168 H6 UNL 1 -2.791 -5.318 -0.385 1.00 0.00 H +HETATM 169 H7 UNL 1 -2.589 0.061 -1.362 1.00 0.00 H +HETATM 170 H8 UNL 1 -4.223 0.255 -1.910 1.00 0.00 H +HETATM 171 H9 UNL 1 -2.283 4.534 1.621 1.00 0.00 H +HETATM 172 H10 UNL 1 -3.310 4.784 0.192 1.00 0.00 H +HETATM 173 H11 UNL 1 -1.870 5.569 -1.743 1.00 0.00 H +HETATM 174 H12 UNL 1 0.018 4.416 -2.735 1.00 0.00 H +HETATM 175 H13 UNL 1 2.703 5.218 -2.757 1.00 0.00 H +HETATM 176 H14 UNL 1 2.970 6.818 -2.077 1.00 0.00 H +HETATM 177 H15 UNL 1 1.833 7.878 -3.842 1.00 0.00 H +HETATM 178 H16 UNL 1 1.042 6.414 -4.390 1.00 0.00 H +HETATM 179 H17 UNL 1 4.071 6.909 -4.510 1.00 0.00 H +HETATM 180 H18 UNL 1 3.234 5.457 -5.027 1.00 0.00 H +HETATM 181 H19 UNL 1 1.951 6.815 -6.695 1.00 0.00 H +HETATM 182 H20 UNL 1 3.673 6.683 -7.000 1.00 0.00 H +HETATM 183 H21 UNL 1 3.980 8.935 -5.883 1.00 0.00 H +HETATM 184 H22 UNL 1 3.173 8.951 -7.436 1.00 0.00 H +HETATM 185 H23 UNL 1 0.837 8.387 -6.980 1.00 0.00 H +HETATM 186 H24 UNL 1 -0.682 7.933 1.172 1.00 0.00 H +HETATM 187 H25 UNL 1 -1.746 6.582 1.401 1.00 0.00 H +HETATM 188 H26 UNL 1 -3.108 7.480 -0.600 1.00 0.00 H +HETATM 189 H27 UNL 1 -3.155 8.369 0.933 1.00 0.00 H +HETATM 190 H28 UNL 1 -1.178 9.783 -0.142 1.00 0.00 H +HETATM 191 H29 UNL 1 -2.873 10.130 -0.397 1.00 0.00 H +HETATM 192 H30 UNL 1 -1.207 8.478 -2.364 1.00 0.00 H +HETATM 193 H31 UNL 1 -2.882 8.942 -2.567 1.00 0.00 H +HETATM 194 H32 UNL 1 -0.589 10.936 -2.271 1.00 0.00 H +HETATM 195 H33 UNL 1 -1.277 10.372 -3.811 1.00 0.00 H +HETATM 196 H34 UNL 1 -4.308 12.159 -2.290 1.00 0.00 H +HETATM 197 H35 UNL 1 -2.845 -0.226 1.605 1.00 0.00 H +HETATM 198 H36 UNL 1 -1.837 1.798 2.091 1.00 0.00 H +HETATM 199 H37 UNL 1 -2.914 2.949 4.960 1.00 0.00 H +HETATM 200 H38 UNL 1 -2.405 3.931 3.601 1.00 0.00 H +HETATM 201 H39 UNL 1 -4.059 5.210 4.726 1.00 0.00 H +HETATM 202 H40 UNL 1 -5.076 3.845 5.038 1.00 0.00 H +HETATM 203 H41 UNL 1 -4.623 5.154 2.303 1.00 0.00 H +HETATM 204 H42 UNL 1 -5.649 3.753 2.526 1.00 0.00 H +HETATM 205 H43 UNL 1 -7.097 5.061 4.107 1.00 0.00 H +HETATM 206 H44 UNL 1 -6.022 6.462 3.897 1.00 0.00 H +HETATM 207 H45 UNL 1 -8.117 6.547 2.518 1.00 0.00 H +HETATM 208 H46 UNL 1 -7.618 5.126 1.629 1.00 0.00 H +HETATM 209 H47 UNL 1 -6.127 8.656 0.710 1.00 0.00 H +HETATM 210 H48 UNL 1 -5.403 -1.182 3.461 1.00 0.00 H +HETATM 211 H49 UNL 1 -5.148 -1.497 1.766 1.00 0.00 H +HETATM 212 H50 UNL 1 -7.093 -0.000 1.180 1.00 0.00 H +HETATM 213 H51 UNL 1 -7.540 -1.346 2.235 1.00 0.00 H +HETATM 214 H52 UNL 1 -7.092 1.573 3.050 1.00 0.00 H +HETATM 215 H53 UNL 1 -7.322 0.231 4.209 1.00 0.00 H +HETATM 216 H54 UNL 1 -9.529 -0.255 3.284 1.00 0.00 H +HETATM 217 H55 UNL 1 -9.310 0.988 2.028 1.00 0.00 H +HETATM 218 H56 UNL 1 -9.080 2.740 3.872 1.00 0.00 H +HETATM 219 H57 UNL 1 -10.664 1.940 3.829 1.00 0.00 H +HETATM 220 H58 UNL 1 -10.168 0.374 6.843 1.00 0.00 H +HETATM 221 H59 UNL 1 -5.614 -3.619 0.480 1.00 0.00 H +HETATM 222 H60 UNL 1 -5.861 -1.569 -0.362 1.00 0.00 H +HETATM 223 H61 UNL 1 -7.506 -1.794 -3.110 1.00 0.00 H +HETATM 224 H62 UNL 1 -6.644 -0.539 -2.241 1.00 0.00 H +HETATM 225 H63 UNL 1 -6.397 0.092 -4.458 1.00 0.00 H +HETATM 226 H64 UNL 1 -4.835 -0.648 -4.070 1.00 0.00 H +HETATM 227 H65 UNL 1 -7.167 -1.946 -5.563 1.00 0.00 H +HETATM 228 H66 UNL 1 -5.657 -2.790 -5.141 1.00 0.00 H +HETATM 229 H67 UNL 1 -5.900 -0.314 -6.934 1.00 0.00 H +HETATM 230 H68 UNL 1 -4.365 -1.071 -6.477 1.00 0.00 H +HETATM 231 H69 UNL 1 -5.141 -1.822 -8.741 1.00 0.00 H +HETATM 232 H70 UNL 1 -6.638 -2.427 -8.047 1.00 0.00 H +HETATM 233 H71 UNL 1 -3.257 -4.448 -7.478 1.00 0.00 H +HETATM 234 H72 UNL 1 -6.223 -5.703 0.041 1.00 0.00 H +HETATM 235 H73 UNL 1 -6.741 -5.898 -1.563 1.00 0.00 H +HETATM 236 H74 UNL 1 -4.909 -7.466 -0.151 1.00 0.00 H +HETATM 237 H75 UNL 1 -3.919 -6.867 -1.454 1.00 0.00 H +HETATM 238 H76 UNL 1 -6.544 -8.485 -1.373 1.00 0.00 H +HETATM 239 H77 UNL 1 -5.001 -9.081 -1.926 1.00 0.00 H +HETATM 240 H78 UNL 1 -5.501 -8.483 -4.065 1.00 0.00 H +HETATM 241 H79 UNL 1 -5.921 -6.854 -3.562 1.00 0.00 H +HETATM 242 H80 UNL 1 -7.735 -8.053 -4.742 1.00 0.00 H +HETATM 243 H81 UNL 1 -7.878 -9.276 -3.482 1.00 0.00 H +HETATM 244 H82 UNL 1 -10.079 -6.223 -3.137 1.00 0.00 H +HETATM 245 H83 UNL 1 0.979 -2.624 1.536 1.00 0.00 H +HETATM 246 H84 UNL 1 -1.295 -2.860 2.189 1.00 0.00 H +HETATM 247 H85 UNL 1 -2.928 -4.900 3.447 1.00 0.00 H +HETATM 248 H86 UNL 1 -1.961 -5.334 4.853 1.00 0.00 H +HETATM 249 H87 UNL 1 -1.560 -6.868 2.241 1.00 0.00 H +HETATM 250 H88 UNL 1 -1.029 -7.284 3.854 1.00 0.00 H +HETATM 251 H89 UNL 1 -2.945 -8.624 3.059 1.00 0.00 H +HETATM 252 H90 UNL 1 -3.936 -7.178 2.950 1.00 0.00 H +HETATM 253 H91 UNL 1 -3.785 -6.831 5.398 1.00 0.00 H +HETATM 254 H92 UNL 1 -2.585 -8.124 5.526 1.00 0.00 H +HETATM 255 H93 UNL 1 -5.513 -8.438 4.715 1.00 0.00 H +HETATM 256 H94 UNL 1 -4.320 -9.754 4.642 1.00 0.00 H +HETATM 257 H95 UNL 1 -5.822 -10.119 7.829 1.00 0.00 H +HETATM 258 H96 UNL 1 2.946 -4.440 4.208 1.00 0.00 H +HETATM 259 H97 UNL 1 3.340 -3.633 2.689 1.00 0.00 H +HETATM 260 H98 UNL 1 3.173 -5.771 1.512 1.00 0.00 H +HETATM 261 H99 UNL 1 4.218 -5.981 2.917 1.00 0.00 H +HETATM 262 HA0 UNL 1 2.411 -7.139 4.112 1.00 0.00 H +HETATM 263 HA1 UNL 1 1.285 -6.818 2.757 1.00 0.00 H +HETATM 264 HA2 UNL 1 2.883 -8.012 1.212 1.00 0.00 H +HETATM 265 HA3 UNL 1 3.820 -8.501 2.624 1.00 0.00 H +HETATM 266 HA4 UNL 1 1.943 -9.778 3.529 1.00 0.00 H +HETATM 267 HA5 UNL 1 0.846 -9.146 2.280 1.00 0.00 H +HETATM 268 HA6 UNL 1 2.200 -12.390 1.278 1.00 0.00 H +HETATM 269 HA7 UNL 1 5.402 -2.358 -1.959 1.00 0.00 H +HETATM 270 HA8 UNL 1 4.340 -4.314 -1.628 1.00 0.00 H +HETATM 271 HA9 UNL 1 5.834 -6.210 1.160 1.00 0.00 H +HETATM 272 HB0 UNL 1 4.578 -6.452 -0.076 1.00 0.00 H +HETATM 273 HB1 UNL 1 7.420 -6.744 -0.313 1.00 0.00 H +HETATM 274 HB2 UNL 1 7.054 -5.313 -1.256 1.00 0.00 H +HETATM 275 HB3 UNL 1 5.687 -8.041 -1.644 1.00 0.00 H +HETATM 276 HB4 UNL 1 7.054 -7.451 -2.576 1.00 0.00 H +HETATM 277 HB5 UNL 1 4.836 -7.177 -3.739 1.00 0.00 H +HETATM 278 HB6 UNL 1 4.277 -6.175 -2.433 1.00 0.00 H +HETATM 279 HB7 UNL 1 4.935 -4.706 -4.270 1.00 0.00 H +HETATM 280 HB8 UNL 1 6.165 -4.503 -3.046 1.00 0.00 H +HETATM 281 HB9 UNL 1 7.119 -6.264 -6.442 1.00 0.00 H +HETATM 282 HC0 UNL 1 7.921 -1.552 0.792 1.00 0.00 H +HETATM 283 HC1 UNL 1 6.942 -0.505 -0.265 1.00 0.00 H +HETATM 284 HC2 UNL 1 8.628 -2.811 -1.388 1.00 0.00 H +HETATM 285 HC3 UNL 1 9.300 -1.215 -1.024 1.00 0.00 H +HETATM 286 HC4 UNL 1 7.278 -1.987 -3.138 1.00 0.00 H +HETATM 287 HC5 UNL 1 7.236 -0.336 -2.514 1.00 0.00 H +HETATM 288 HC6 UNL 1 9.755 -0.202 -3.015 1.00 0.00 H +HETATM 289 HC7 UNL 1 9.598 -1.731 -3.873 1.00 0.00 H +HETATM 290 HC8 UNL 1 7.964 0.795 -4.522 1.00 0.00 H +HETATM 291 HC9 UNL 1 9.482 0.338 -5.316 1.00 0.00 H +HETATM 292 HD0 UNL 1 7.235 -0.890 -7.587 1.00 0.00 H +HETATM 293 HD1 UNL 1 1.820 2.552 -1.961 1.00 0.00 H +HETATM 294 HD2 UNL 1 2.803 3.832 -1.317 1.00 0.00 H +HETATM 295 HD3 UNL 1 2.230 2.919 1.959 1.00 0.00 H +HETATM 296 HD4 UNL 1 3.602 1.167 2.629 1.00 0.00 H +HETATM 297 HD5 UNL 1 6.469 0.441 1.719 1.00 0.00 H +HETATM 298 HD6 UNL 1 7.282 2.008 1.842 1.00 0.00 H +HETATM 299 HD7 UNL 1 5.608 0.825 4.113 1.00 0.00 H +HETATM 300 HD8 UNL 1 7.361 0.690 3.900 1.00 0.00 H +HETATM 301 HD9 UNL 1 7.454 3.231 3.821 1.00 0.00 H +HETATM 302 HE0 UNL 1 5.762 3.257 4.293 1.00 0.00 H +HETATM 303 HE1 UNL 1 6.226 2.154 6.396 1.00 0.00 H +HETATM 304 HE2 UNL 1 7.876 1.750 5.901 1.00 0.00 H +HETATM 305 HE3 UNL 1 7.761 3.696 7.496 1.00 0.00 H +HETATM 306 HE4 UNL 1 6.832 4.603 6.285 1.00 0.00 H +HETATM 307 HE5 UNL 1 9.970 5.827 5.601 1.00 0.00 H +HETATM 308 HE6 UNL 1 2.989 5.396 2.386 1.00 0.00 H +HETATM 309 HE7 UNL 1 2.492 5.272 0.658 1.00 0.00 H +HETATM 310 HE8 UNL 1 3.454 7.321 0.757 1.00 0.00 H +HETATM 311 HE9 UNL 1 4.601 6.277 -0.105 1.00 0.00 H +HETATM 312 HF0 UNL 1 4.748 6.962 2.919 1.00 0.00 H +HETATM 313 HF1 UNL 1 6.047 6.304 1.954 1.00 0.00 H +HETATM 314 HF2 UNL 1 6.420 8.611 2.382 1.00 0.00 H +HETATM 315 HF3 UNL 1 4.908 9.081 1.550 1.00 0.00 H +HETATM 316 HF4 UNL 1 7.595 8.450 0.453 1.00 0.00 H +HETATM 317 HF5 UNL 1 6.396 7.409 -0.297 1.00 0.00 H +HETATM 318 HF6 UNL 1 6.286 11.326 -0.939 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 136 +CONECT 3 4 142 +CONECT 4 5 163 164 +CONECT 5 6 114 +CONECT 6 7 113 113 +CONECT 7 8 115 +CONECT 8 9 165 166 +CONECT 9 10 91 +CONECT 10 11 90 90 +CONECT 11 12 92 +CONECT 12 13 167 168 +CONECT 13 14 68 +CONECT 14 15 67 67 +CONECT 15 16 69 +CONECT 16 17 169 170 +CONECT 17 18 45 +CONECT 18 19 44 44 +CONECT 19 20 46 +CONECT 20 21 171 172 +CONECT 21 22 139 +CONECT 22 23 34 173 +CONECT 23 24 138 174 +CONECT 24 25 33 +CONECT 25 26 175 176 +CONECT 26 27 177 178 +CONECT 27 28 179 180 +CONECT 28 29 181 182 +CONECT 29 30 183 184 +CONECT 30 31 32 32 +CONECT 31 185 +CONECT 33 34 43 43 +CONECT 34 35 +CONECT 35 36 186 187 +CONECT 36 37 188 189 +CONECT 37 38 190 191 +CONECT 38 39 192 193 +CONECT 39 40 194 195 +CONECT 40 41 42 42 +CONECT 41 196 +CONECT 45 46 57 197 +CONECT 46 47 198 +CONECT 47 48 56 +CONECT 48 49 199 200 +CONECT 49 50 201 202 +CONECT 50 51 203 204 +CONECT 51 52 205 206 +CONECT 52 53 207 208 +CONECT 53 54 55 55 +CONECT 54 209 +CONECT 56 57 66 66 +CONECT 57 58 +CONECT 58 59 210 211 +CONECT 59 60 212 213 +CONECT 60 61 214 215 +CONECT 61 62 216 217 +CONECT 62 63 218 219 +CONECT 63 64 65 65 +CONECT 64 220 +CONECT 68 69 80 221 +CONECT 69 70 222 +CONECT 70 71 79 +CONECT 71 72 223 224 +CONECT 72 73 225 226 +CONECT 73 74 227 228 +CONECT 74 75 229 230 +CONECT 75 76 231 232 +CONECT 76 77 78 78 +CONECT 77 233 +CONECT 79 80 89 89 +CONECT 80 81 +CONECT 81 82 234 235 +CONECT 82 83 236 237 +CONECT 83 84 238 239 +CONECT 84 85 240 241 +CONECT 85 86 242 243 +CONECT 86 87 88 88 +CONECT 87 244 +CONECT 91 92 103 245 +CONECT 92 93 246 +CONECT 93 94 102 +CONECT 94 95 247 248 +CONECT 95 96 249 250 +CONECT 96 97 251 252 +CONECT 97 98 253 254 +CONECT 98 99 255 256 +CONECT 99 100 101 101 +CONECT 100 257 +CONECT 102 103 112 112 +CONECT 103 104 +CONECT 104 105 258 259 +CONECT 105 106 260 261 +CONECT 106 107 262 263 +CONECT 107 108 264 265 +CONECT 108 109 266 267 +CONECT 109 110 111 111 +CONECT 110 268 +CONECT 114 115 126 269 +CONECT 115 116 270 +CONECT 116 117 125 +CONECT 117 118 271 272 +CONECT 118 119 273 274 +CONECT 119 120 275 276 +CONECT 120 121 277 278 +CONECT 121 122 279 280 +CONECT 122 123 124 124 +CONECT 123 281 +CONECT 125 126 135 135 +CONECT 126 127 +CONECT 127 128 282 283 +CONECT 128 129 284 285 +CONECT 129 130 286 287 +CONECT 130 131 288 289 +CONECT 131 132 290 291 +CONECT 132 133 134 134 +CONECT 133 292 +CONECT 136 137 141 +CONECT 137 138 293 294 +CONECT 138 139 +CONECT 139 140 140 +CONECT 141 142 153 295 +CONECT 142 143 296 +CONECT 143 144 152 +CONECT 144 145 297 298 +CONECT 145 146 299 300 +CONECT 146 147 301 302 +CONECT 147 148 303 304 +CONECT 148 149 305 306 +CONECT 149 150 151 151 +CONECT 150 307 +CONECT 152 153 162 162 +CONECT 153 154 +CONECT 154 155 308 309 +CONECT 155 156 310 311 +CONECT 156 157 312 313 +CONECT 157 158 314 315 +CONECT 158 159 316 317 +CONECT 159 160 161 161 +CONECT 160 318 +END diff --git a/structures_3d/ATWADHNMWOUJFB-UHFFFAOYSA-N.sdf b/structures_3d/ATWADHNMWOUJFB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..04e5ce53b2db0906ef66bbce73cfa5cdcaad9362 --- /dev/null +++ b/structures_3d/ATWADHNMWOUJFB-UHFFFAOYSA-N.sdf @@ -0,0 +1,653 @@ + + RDKit 3D + +318330 0 0 0 0 0 0 0 0999 V2000 + 1.7623 0.3108 -0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5772 0.9958 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7013 0.5883 0.5928 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9990 -0.8433 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1340 -1.4459 -0.6675 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9759 -2.2004 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0588 -3.4057 -0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9958 -4.3968 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8825 -4.4598 0.4962 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3334 -4.9288 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3468 -4.5287 0.8891 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7529 -4.6736 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5327 -3.4672 0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9766 -2.2460 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8471 -1.5169 -0.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6294 -0.0922 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9219 0.8037 0.0597 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7388 2.1404 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1727 2.8205 0.8101 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5666 4.1422 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3885 4.1722 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0761 5.3166 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2554 4.8541 -1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0360 6.0650 -1.8101 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2473 6.1861 -2.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9665 6.8161 -3.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1317 6.5408 -4.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9107 7.1121 -6.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0623 8.6391 -6.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8944 9.4373 -5.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6831 9.1588 -6.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0517 10.2857 -4.9659 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5609 7.0146 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5956 6.5221 -0.3324 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3558 7.2577 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5272 8.0846 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0858 9.3976 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9494 9.2561 -2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4997 10.5726 -2.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5363 11.6829 -2.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7586 11.3434 -2.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3105 12.8311 -3.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1024 8.0809 -0.6697 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0008 2.6364 -1.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5032 0.5853 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8815 1.9455 1.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5719 2.2475 3.1352 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2346 3.3699 4.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4488 4.2816 4.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2603 4.6654 3.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4271 5.5800 3.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2473 6.0031 2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4430 6.8784 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6032 8.1947 1.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7123 6.4326 0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4177 1.2308 3.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6220 0.4257 2.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4858 -0.7482 2.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9703 -0.4097 2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5519 0.5826 3.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0547 0.7031 3.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6028 1.7764 4.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4427 1.3630 5.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4033 0.5483 5.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4798 1.6452 6.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9112 1.0869 4.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8772 -1.8535 0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8873 -3.5413 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1442 -2.1244 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6973 -2.3990 -2.2547 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5198 -1.3807 -2.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8981 -0.8545 -4.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0890 -1.8101 -5.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4332 -1.2661 -6.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5806 -2.2421 -7.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9020 -3.5739 -7.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5889 -3.5708 -7.7731 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4744 -4.5310 -7.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9257 -3.7723 -2.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2673 -4.4839 -1.3654 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8333 -5.7840 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9652 -7.0322 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6451 -8.2068 -1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1344 -7.9070 -3.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6134 -8.2308 -3.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6023 -7.3403 -2.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5769 -6.8334 -3.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5719 -7.1310 -1.7408 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7300 -4.2508 -3.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4883 -5.5829 -0.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7183 -3.6647 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8355 -3.8230 2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8604 -4.5476 3.2794 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9788 -5.3490 3.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8388 -6.8193 3.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1192 -7.6291 3.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4675 -7.8020 4.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5987 -8.8247 5.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8042 -9.1118 6.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8100 -9.9746 6.8538 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1515 -8.6507 7.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3936 -4.6205 3.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3298 -4.1950 2.9241 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7517 -4.4465 3.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1977 -5.8064 2.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3332 -7.0040 3.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8104 -8.2449 2.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8775 -9.4371 2.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2827 -10.5495 1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8307 -11.7536 1.9214 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9636 -10.4062 0.5397 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6352 -5.0501 4.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3850 -2.0887 -2.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1282 -2.4420 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4019 -3.7868 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2281 -4.4618 0.2941 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5072 -5.9046 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6099 -6.2314 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1587 -7.1265 -2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1807 -6.4598 -2.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7337 -5.2320 -3.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8124 -5.6274 -4.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3298 -6.1405 -5.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0209 -5.6463 -4.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2810 -3.6228 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2954 -2.4925 -0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3773 -1.4989 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3797 -1.7517 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8802 -1.2213 -2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0559 -0.8319 -3.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5937 -0.0547 -4.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8425 -0.9186 -5.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5881 -0.2469 -6.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5013 -2.0825 -5.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0833 -3.9369 1.5809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4513 2.3432 0.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9878 3.1643 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7653 3.9054 -0.8253 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2551 3.4422 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1668 2.5485 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0337 2.7833 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9165 1.5439 1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2361 2.1306 1.6902 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4179 1.4377 2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4947 1.3129 3.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6865 2.6672 4.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0965 2.5022 5.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5851 3.8300 6.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8940 4.2939 5.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1637 5.5664 6.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6448 3.6191 5.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2013 3.5127 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9281 3.9043 1.1831 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3307 5.2739 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1515 6.4843 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1788 6.9537 1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7301 8.3506 1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5229 8.3514 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0722 9.4795 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7038 10.6396 -0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1743 9.3906 -1.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1692 4.2172 1.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1871 -1.3147 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9207 -0.9820 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4241 -5.3970 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5913 -4.2852 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2753 -5.1876 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7915 -5.3180 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5892 0.0613 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2227 0.2552 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2826 4.5342 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3101 4.7842 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8701 5.5688 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0177 4.4157 -2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7029 5.2184 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9700 6.8181 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8333 7.8783 -3.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0423 6.4143 -4.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0711 6.9088 -4.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2340 5.4568 -5.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9512 6.8151 -6.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6732 6.6829 -6.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9795 8.9354 -5.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1726 8.9509 -7.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8372 8.3869 -6.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6817 7.9333 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7456 6.5819 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1085 7.4796 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1551 8.3692 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1776 9.7826 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8726 10.1299 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2072 8.4782 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8817 8.9422 -2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5893 10.9356 -2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2773 10.3723 -3.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3084 12.1595 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8446 -0.2258 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8372 1.7983 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9138 2.9493 4.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4052 3.9308 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0593 5.2100 4.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0761 3.8448 5.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6228 5.1538 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6494 3.7534 2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0970 5.0610 4.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0222 6.4619 3.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1175 6.5466 2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6176 5.1256 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1272 8.6562 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4035 -1.1825 3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1482 -1.4966 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0929 -0.0004 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5404 -1.3458 2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0916 1.5729 3.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3220 0.2311 4.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5295 -0.2549 3.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3095 0.9877 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0803 2.7404 3.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6635 1.9401 3.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1680 0.3737 6.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6139 -3.6193 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8606 -1.5693 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5057 -1.7942 -3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6445 -0.5387 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3974 0.0919 -4.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8347 -0.6477 -4.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1674 -1.9458 -5.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6570 -2.7902 -5.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9003 -0.3142 -6.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3645 -1.0715 -6.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1409 -1.8219 -8.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6377 -2.4274 -8.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2570 -4.4485 -7.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2232 -5.7025 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7405 -5.8982 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9091 -7.4658 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9195 -6.8667 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5445 -8.4846 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0005 -9.0815 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5011 -8.4828 -4.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9207 -6.8540 -3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7349 -8.0534 -4.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8783 -9.2758 -3.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0794 -6.2231 -3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9793 -2.6242 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2954 -2.8598 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9282 -4.8995 3.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9610 -5.3339 4.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5605 -6.8683 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0285 -7.2837 3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9454 -8.6240 3.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9362 -7.1781 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7853 -6.8308 5.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5848 -8.1240 5.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5131 -8.4378 4.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3204 -9.7536 4.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8219 -10.1187 7.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9457 -4.4403 4.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3403 -3.6331 2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1728 -5.7707 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2183 -5.9813 2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4107 -7.1390 4.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2848 -6.8182 2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8826 -8.0116 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8201 -8.5012 2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9431 -9.7776 3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8462 -9.1462 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2001 -12.3905 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4020 -2.3579 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3401 -4.3145 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8338 -6.2102 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5780 -6.4523 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4196 -6.7441 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0540 -5.3129 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6874 -8.0407 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0537 -7.4508 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8357 -7.1766 -3.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2770 -6.1748 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9349 -4.7062 -4.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1646 -4.5034 -3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1186 -6.2638 -6.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9211 -1.5515 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9423 -0.5052 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6278 -2.8108 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2995 -1.2148 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2781 -1.9867 -3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2363 -0.3360 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7547 -0.2019 -3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5977 -1.7315 -3.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9641 0.7953 -4.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4823 0.3377 -5.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2348 -0.8902 -7.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8200 2.5521 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8034 3.8319 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2301 2.9186 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6018 1.1668 2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4689 0.4405 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2823 2.0078 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6076 0.8246 4.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3614 0.6902 3.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4544 3.2312 3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7622 3.2569 4.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2259 2.1537 6.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8763 1.7501 5.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7613 3.6959 7.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8323 4.6030 6.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9703 5.8270 5.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9895 5.3957 2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4922 5.2724 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4543 7.3211 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6012 6.2775 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7484 6.9623 2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0468 6.3039 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4199 8.6113 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9078 9.0812 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5951 8.4504 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3955 7.4089 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2863 11.3257 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 30 32 2 0 + 24 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 40 42 2 0 + 33 43 2 0 + 18 44 2 0 + 17 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 53 55 2 0 + 47 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 63 65 2 0 + 56 66 2 0 + 14 67 2 0 + 13 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 76 78 2 0 + 70 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 1 0 + 82 83 1 0 + 83 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 1 0 + 86 88 2 0 + 79 89 2 0 + 10 90 2 0 + 9 91 1 0 + 91 92 1 0 + 92 93 1 0 + 93 94 1 0 + 94 95 1 0 + 95 96 1 0 + 96 97 1 0 + 97 98 1 0 + 98 99 1 0 + 99100 1 0 + 99101 2 0 + 93102 1 0 +102103 1 0 +103104 1 0 +104105 1 0 +105106 1 0 +106107 1 0 +107108 1 0 +108109 1 0 +109110 1 0 +109111 2 0 +102112 2 0 + 6113 2 0 + 5114 1 0 +114115 1 0 +115116 1 0 +116117 1 0 +117118 1 0 +118119 1 0 +119120 1 0 +120121 1 0 +121122 1 0 +122123 1 0 +122124 2 0 +116125 1 0 +125126 1 0 +126127 1 0 +127128 1 0 +128129 1 0 +129130 1 0 +130131 1 0 +131132 1 0 +132133 1 0 +132134 2 0 +125135 2 0 + 2136 1 0 +136137 1 0 +137138 1 0 +138139 1 0 +139140 2 0 +136141 1 0 +141142 1 0 +142143 1 0 +143144 1 0 +144145 1 0 +145146 1 0 +146147 1 0 +147148 1 0 +148149 1 0 +149150 1 0 +149151 2 0 +143152 1 0 +152153 1 0 +153154 1 0 +154155 1 0 +155156 1 0 +156157 1 0 +157158 1 0 +158159 1 0 +159160 1 0 +159161 2 0 +152162 2 0 +153141 1 0 +142 3 1 0 +126114 1 0 +115 7 1 0 +103 91 1 0 + 92 11 1 0 + 80 68 1 0 + 69 15 1 0 + 57 45 1 0 + 46 19 1 0 +139 21 1 0 +138 23 1 0 + 34 22 1 0 + 4163 1 0 + 4164 1 0 + 8165 1 0 + 8166 1 0 + 12167 1 0 + 12168 1 0 + 16169 1 0 + 16170 1 0 + 20171 1 0 + 20172 1 0 + 22173 1 0 + 23174 1 0 + 25175 1 0 + 25176 1 0 + 26177 1 0 + 26178 1 0 + 27179 1 0 + 27180 1 0 + 28181 1 0 + 28182 1 0 + 29183 1 0 + 29184 1 0 + 31185 1 0 + 35186 1 0 + 35187 1 0 + 36188 1 0 + 36189 1 0 + 37190 1 0 + 37191 1 0 + 38192 1 0 + 38193 1 0 + 39194 1 0 + 39195 1 0 + 41196 1 0 + 45197 1 0 + 46198 1 0 + 48199 1 0 + 48200 1 0 + 49201 1 0 + 49202 1 0 + 50203 1 0 + 50204 1 0 + 51205 1 0 + 51206 1 0 + 52207 1 0 + 52208 1 0 + 54209 1 0 + 58210 1 0 + 58211 1 0 + 59212 1 0 + 59213 1 0 + 60214 1 0 + 60215 1 0 + 61216 1 0 + 61217 1 0 + 62218 1 0 + 62219 1 0 + 64220 1 0 + 68221 1 0 + 69222 1 0 + 71223 1 0 + 71224 1 0 + 72225 1 0 + 72226 1 0 + 73227 1 0 + 73228 1 0 + 74229 1 0 + 74230 1 0 + 75231 1 0 + 75232 1 0 + 77233 1 0 + 81234 1 0 + 81235 1 0 + 82236 1 0 + 82237 1 0 + 83238 1 0 + 83239 1 0 + 84240 1 0 + 84241 1 0 + 85242 1 0 + 85243 1 0 + 87244 1 0 + 91245 1 0 + 92246 1 0 + 94247 1 0 + 94248 1 0 + 95249 1 0 + 95250 1 0 + 96251 1 0 + 96252 1 0 + 97253 1 0 + 97254 1 0 + 98255 1 0 + 98256 1 0 +100257 1 0 +104258 1 0 +104259 1 0 +105260 1 0 +105261 1 0 +106262 1 0 +106263 1 0 +107264 1 0 +107265 1 0 +108266 1 0 +108267 1 0 +110268 1 0 +114269 1 0 +115270 1 0 +117271 1 0 +117272 1 0 +118273 1 0 +118274 1 0 +119275 1 0 +119276 1 0 +120277 1 0 +120278 1 0 +121279 1 0 +121280 1 0 +123281 1 0 +127282 1 0 +127283 1 0 +128284 1 0 +128285 1 0 +129286 1 0 +129287 1 0 +130288 1 0 +130289 1 0 +131290 1 0 +131291 1 0 +133292 1 0 +137293 1 0 +137294 1 0 +141295 1 0 +142296 1 0 +144297 1 0 +144298 1 0 +145299 1 0 +145300 1 0 +146301 1 0 +146302 1 0 +147303 1 0 +147304 1 0 +148305 1 0 +148306 1 0 +150307 1 0 +154308 1 0 +154309 1 0 +155310 1 0 +155311 1 0 +156312 1 0 +156313 1 0 +157314 1 0 +157315 1 0 +158316 1 0 +158317 1 0 +160318 1 0 +M END diff --git a/structures_3d/ATWADHNMWOUJFB-UHFFFAOYSA-N.xyz b/structures_3d/ATWADHNMWOUJFB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ff6354f2cf8eb76724d4b66472e6175989ea3bbc --- /dev/null +++ b/structures_3d/ATWADHNMWOUJFB-UHFFFAOYSA-N.xyz @@ -0,0 +1,320 @@ +318 + +O 1.762291 0.310839 -0.713257 +C 2.577237 0.995815 -0.111677 +N 3.701304 0.588325 0.592786 +C 3.998985 -0.843252 0.694105 +N 4.133951 -1.445910 -0.667497 +C 2.975910 -2.200406 -1.011919 +N 3.058779 -3.405688 -0.253971 +C 1.995797 -4.396798 -0.477470 +N 0.882469 -4.459786 0.496225 +C -0.333381 -4.928833 0.041027 +N -1.346837 -4.528715 0.889092 +C -2.752900 -4.673604 0.494898 +N -3.532701 -3.467240 0.161956 +C -2.976602 -2.246029 -0.175936 +N -3.847144 -1.516909 -0.937991 +C -3.629404 -0.092183 -1.076425 +N -3.921893 0.803710 0.059720 +C -3.738779 2.140367 -0.265673 +N -3.172706 2.820499 0.810135 +C -2.566637 4.142176 0.639695 +N -1.388519 4.172152 -0.226985 +C -1.076150 5.316602 -1.030527 +C 0.255437 4.854074 -1.746116 +N 1.035952 6.064979 -1.810105 +C 2.247300 6.186115 -2.614839 +C 1.966512 6.816130 -3.965765 +C 3.131673 6.540813 -4.924815 +C 2.910656 7.112063 -6.338261 +C 3.062324 8.639061 -6.398849 +C 1.894432 9.437334 -5.820290 +O 0.683136 9.158773 -6.388651 +O 2.051715 10.285746 -4.965853 +C 0.560883 7.014563 -0.915132 +N -0.595555 6.522123 -0.332362 +C -1.355826 7.257728 0.650721 +C -2.527196 8.084560 0.084658 +C -2.085767 9.397581 -0.593991 +C -1.949382 9.256122 -2.130558 +C -1.499714 10.572574 -2.752610 +C -2.536340 11.682886 -2.710596 +O -3.758643 11.343380 -2.264033 +O -2.310496 12.831050 -3.089095 +O 1.102430 8.080915 -0.669719 +O -4.000754 2.636356 -1.349419 +C -3.503178 0.585266 1.437308 +C -2.881474 1.945549 1.893111 +N -3.571860 2.247523 3.135209 +C -3.234564 3.369901 4.010021 +C -4.448769 4.281581 4.281674 +C -5.260344 4.665402 3.028134 +C -6.427081 5.579990 3.402221 +C -7.247268 6.003147 2.180189 +C -6.442998 6.878364 1.237991 +O -6.603172 8.194720 1.430176 +O -5.712304 6.432643 0.357571 +C -4.417738 1.230778 3.500817 +N -4.622031 0.425718 2.395784 +C -5.485760 -0.748220 2.472322 +C -6.970331 -0.409664 2.185873 +C -7.551926 0.582554 3.191940 +C -9.054723 0.703129 3.064842 +C -9.602813 1.776418 4.013712 +C -9.442684 1.362959 5.464082 +O -10.403263 0.548260 5.912553 +O -8.479846 1.645216 6.172641 +O -4.911248 1.086891 4.606769 +O -1.877225 -1.853491 0.181659 +C -4.887260 -3.541314 -0.323813 +C -5.144192 -2.124389 -0.962714 +N -5.697280 -2.399031 -2.254731 +C -6.519841 -1.380656 -2.920422 +C -5.898129 -0.854527 -4.212280 +C -6.089045 -1.810090 -5.383090 +C -5.433171 -1.266050 -6.657977 +C -5.580566 -2.242084 -7.833580 +C -4.902049 -3.573918 -7.545805 +O -3.588875 -3.570760 -7.773126 +O -5.474377 -4.531044 -7.018474 +C -5.925675 -3.772339 -2.399146 +N -5.267292 -4.483942 -1.365448 +C -5.833310 -5.783956 -0.977362 +C -4.965174 -7.032226 -1.169631 +C -5.645089 -8.206809 -1.930465 +C -6.134370 -7.907023 -3.377629 +C -7.613434 -8.230844 -3.667353 +C -8.602282 -7.340299 -2.941785 +O -9.576882 -6.833404 -3.711285 +O -8.571911 -7.131025 -1.740818 +O -6.730002 -4.250787 -3.201753 +O -0.488280 -5.582854 -0.968502 +C 0.718344 -3.664718 1.699703 +C -0.835523 -3.823003 2.016419 +N -0.860383 -4.547643 3.279428 +C -1.978817 -5.349017 3.756789 +C -1.838751 -6.819257 3.302091 +C -3.119157 -7.629096 3.494030 +C -3.467542 -7.801989 4.968886 +C -4.598744 -8.824741 5.149371 +C -4.804247 -9.111843 6.619135 +O -5.810035 -9.974563 6.853835 +O -4.151476 -8.650659 7.537952 +C 0.393555 -4.620522 3.842216 +N 1.329783 -4.195010 2.924105 +C 2.751706 -4.446472 3.130870 +C 3.197696 -5.806445 2.603430 +C 2.333239 -7.004016 3.013603 +C 2.810386 -8.244855 2.286922 +C 1.877517 -9.437107 2.491701 +C 2.282731 -10.549545 1.548122 +O 1.830656 -11.753620 1.921368 +O 2.963584 -10.406175 0.539656 +O 0.635155 -5.050061 4.968222 +O 2.385014 -2.088675 -2.074145 +C 5.128189 -2.442014 -0.899315 +C 4.401891 -3.786813 -0.680577 +N 5.228068 -4.461752 0.294076 +C 5.507222 -5.904635 0.165316 +C 6.609889 -6.231412 -0.856201 +C 6.158722 -7.126458 -2.015792 +C 5.180671 -6.459844 -2.996250 +C 5.733717 -5.232001 -3.736748 +C 6.812352 -5.627377 -4.723022 +O 6.329781 -6.140530 -5.857598 +O 8.020863 -5.646261 -4.479390 +C 6.280989 -3.622781 0.708238 +N 6.295389 -2.492504 -0.082981 +C 7.377269 -1.498863 -0.161916 +C 8.379737 -1.751748 -1.298504 +C 7.880219 -1.221282 -2.653836 +C 9.055851 -0.831897 -3.563897 +C 8.593721 -0.054728 -4.809506 +C 7.842516 -0.918637 -5.809966 +O 7.588094 -0.246901 -6.945362 +O 7.501300 -2.082535 -5.638964 +O 7.083340 -3.936851 1.580911 +N 2.451320 2.343172 0.025192 +C 1.987781 3.164257 -1.069689 +N 0.765271 3.905356 -0.825254 +C -0.255059 3.442163 0.003298 +O -0.166815 2.548507 0.835016 +C 3.033717 2.783344 1.246007 +C 3.916499 1.543888 1.654149 +N 5.236138 2.130563 1.690195 +C 6.417940 1.437678 2.175329 +C 6.494714 1.312903 3.687870 +C 6.686454 2.667167 4.352965 +C 7.096467 2.502233 5.821315 +C 7.585125 3.830033 6.417234 +C 8.894005 4.293868 5.797964 +O 9.163718 5.566430 6.099296 +O 9.644826 3.619147 5.106386 +C 5.201289 3.512683 1.492987 +N 3.928092 3.904308 1.183137 +C 3.330742 5.273892 1.347972 +C 4.151550 6.484335 0.875267 +C 5.178818 6.953680 1.915251 +C 5.730143 8.350623 1.574528 +C 6.522882 8.351449 0.264014 +C 6.072183 9.479497 -0.620047 +O 6.703809 10.639605 -0.372015 +O 5.174285 9.390573 -1.440404 +O 6.169241 4.217222 1.644722 +H 3.187130 -1.314728 1.251699 +H 4.920698 -0.982024 1.257052 +H 2.424077 -5.396987 -0.446110 +H 1.591252 -4.285247 -1.491253 +H -3.275315 -5.187590 1.294356 +H -2.791473 -5.317999 -0.384581 +H -2.589248 0.061333 -1.362350 +H -4.222733 0.255187 -1.910037 +H -2.282554 4.534226 1.620653 +H -3.310067 4.784160 0.191862 +H -1.870130 5.568832 -1.742744 +H 0.017660 4.415726 -2.734648 +H 2.702883 5.218396 -2.757000 +H 2.970015 6.818100 -2.076920 +H 1.833342 7.878347 -3.841601 +H 1.042319 6.414263 -4.390434 +H 4.071119 6.908785 -4.510087 +H 3.233983 5.456817 -5.026890 +H 1.951175 6.815120 -6.695192 +H 3.673229 6.682870 -6.999684 +H 3.979525 8.935444 -5.882816 +H 3.172564 8.950878 -7.435657 +H 0.837185 8.386894 -6.979534 +H -0.681744 7.933342 1.172071 +H -1.745581 6.581880 1.400928 +H -3.108466 7.479606 -0.599584 +H -3.155096 8.369164 0.932864 +H -1.177635 9.782590 -0.142266 +H -2.872558 10.129930 -0.397293 +H -1.207245 8.478220 -2.363596 +H -2.881728 8.942220 -2.566929 +H -0.589281 10.935624 -2.270603 +H -1.277326 10.372333 -3.811303 +H -4.308358 12.159499 -2.290375 +H -2.844601 -0.225801 1.605204 +H -1.837247 1.798350 2.091004 +H -2.913834 2.949349 4.959608 +H -2.405167 3.930759 3.600740 +H -4.059297 5.209994 4.725999 +H -5.076123 3.844807 5.038266 +H -4.622758 5.153820 2.303118 +H -5.649355 3.753401 2.525849 +H -7.096983 5.060971 4.107383 +H -6.022225 6.461857 3.896738 +H -8.117484 6.546558 2.517891 +H -7.617579 5.125563 1.628637 +H -6.127170 8.656186 0.710314 +H -5.403495 -1.182469 3.461392 +H -5.148244 -1.496635 1.765584 +H -7.092921 -0.000363 1.180174 +H -7.540412 -1.345799 2.235337 +H -7.091550 1.572912 3.050223 +H -7.322014 0.231131 4.209069 +H -9.529470 -0.254884 3.283659 +H -9.309545 0.987656 2.028145 +H -9.080261 2.740405 3.871693 +H -10.663533 1.940136 3.828834 +H -10.167978 0.373662 6.842752 +H -5.613855 -3.619275 0.479960 +H -5.860573 -1.569326 -0.362250 +H -7.505698 -1.794216 -3.110070 +H -6.644468 -0.538711 -2.240700 +H -6.397433 0.091917 -4.458181 +H -4.834661 -0.647703 -4.070007 +H -7.167365 -1.945825 -5.562915 +H -5.656983 -2.790242 -5.140815 +H -5.900276 -0.314206 -6.934451 +H -4.364540 -1.071491 -6.476797 +H -5.140922 -1.821900 -8.741142 +H -6.637654 -2.427367 -8.047491 +H -3.256996 -4.448457 -7.478258 +H -6.223182 -5.702531 0.040611 +H -6.740514 -5.898196 -1.562858 +H -4.909081 -7.465806 -0.150649 +H -3.919494 -6.866699 -1.453947 +H -6.544495 -8.484582 -1.373325 +H -5.000539 -9.081479 -1.926422 +H -5.501085 -8.482809 -4.065217 +H -5.920712 -6.853999 -3.561809 +H -7.734856 -8.053396 -4.742045 +H -7.878332 -9.275764 -3.482014 +H -10.079447 -6.223142 -3.137154 +H 0.979265 -2.624160 1.536355 +H -1.295377 -2.859760 2.189007 +H -2.928245 -4.899521 3.446544 +H -1.960972 -5.333852 4.853177 +H -1.560482 -6.868334 2.241232 +H -1.028502 -7.283655 3.853818 +H -2.945369 -8.623995 3.058657 +H -3.936217 -7.178092 2.949562 +H -3.785290 -6.830804 5.397552 +H -2.584783 -8.123978 5.525735 +H -5.513058 -8.437778 4.715318 +H -4.320435 -9.753571 4.641687 +H -5.821868 -10.118661 7.829391 +H 2.945679 -4.440259 4.208195 +H 3.340267 -3.633059 2.688746 +H 3.172766 -5.770693 1.512107 +H 4.218306 -5.981330 2.916820 +H 2.410678 -7.139042 4.112307 +H 1.284850 -6.818183 2.757454 +H 2.882573 -8.011639 1.212281 +H 3.820117 -8.501190 2.624475 +H 1.943087 -9.777555 3.529125 +H 0.846214 -9.146182 2.280495 +H 2.200064 -12.390492 1.278492 +H 5.401966 -2.357853 -1.958968 +H 4.340102 -4.314496 -1.628174 +H 5.833818 -6.210155 1.159575 +H 4.578040 -6.452327 -0.076104 +H 7.419636 -6.744101 -0.313110 +H 7.054022 -5.312850 -1.255983 +H 5.687356 -8.040720 -1.644262 +H 7.053709 -7.450758 -2.575646 +H 4.835665 -7.176567 -3.739268 +H 4.276999 -6.174768 -2.432967 +H 4.934875 -4.706192 -4.269607 +H 6.164620 -4.503395 -3.045848 +H 7.118554 -6.263758 -6.441622 +H 7.921065 -1.551547 0.791942 +H 6.942305 -0.505207 -0.264724 +H 8.627765 -2.810771 -1.388432 +H 9.299521 -1.214796 -1.024049 +H 7.278069 -1.986745 -3.138081 +H 7.236317 -0.335967 -2.514307 +H 9.754665 -0.201895 -3.014998 +H 9.597694 -1.731458 -3.873082 +H 7.964054 0.795303 -4.521895 +H 9.482309 0.337738 -5.316103 +H 7.234777 -0.890214 -7.586685 +H 1.819993 2.552050 -1.961299 +H 2.803414 3.831914 -1.317299 +H 2.230057 2.918608 1.959339 +H 3.601760 1.166751 2.629180 +H 6.468911 0.440514 1.718889 +H 7.282252 2.007766 1.842404 +H 5.607644 0.824641 4.113118 +H 7.361440 0.690172 3.899604 +H 7.454440 3.231174 3.820570 +H 5.762249 3.256929 4.293266 +H 6.225930 2.153715 6.395888 +H 7.876301 1.750144 5.900782 +H 7.761265 3.695858 7.495594 +H 6.832261 4.602972 6.284755 +H 9.970316 5.826992 5.600521 +H 2.989495 5.395704 2.386166 +H 2.492191 5.272369 0.657892 +H 3.454288 7.321140 0.756731 +H 4.601169 6.277453 -0.104794 +H 4.748415 6.962334 2.918838 +H 6.046830 6.303946 1.954494 +H 6.419860 8.611349 2.381809 +H 4.907848 9.081222 1.550263 +H 7.595076 8.450418 0.452783 +H 6.395550 7.408852 -0.297384 +H 6.286296 11.325679 -0.939056 diff --git a/structures_3d/AUFVJZSDSXXFOI-UHFFFAOYSA-N.pdb b/structures_3d/AUFVJZSDSXXFOI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..81442a406c802cca7de8a8eb8faf3fd01391ef6b --- /dev/null +++ b/structures_3d/AUFVJZSDSXXFOI-UHFFFAOYSA-N.pdb @@ -0,0 +1,89 @@ +HETATM 1 C1 UNL 1 3.645 -0.118 0.671 1.00 0.00 C +HETATM 2 C2 UNL 1 3.040 -1.284 1.485 1.00 0.00 C +HETATM 3 O1 UNL 1 1.791 -0.896 2.055 1.00 0.00 O +HETATM 4 C3 UNL 1 1.225 -1.919 2.873 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.226 -1.564 3.198 1.00 0.00 C +HETATM 6 O2 UNL 1 -1.086 -2.062 2.165 1.00 0.00 O +HETATM 7 C5 UNL 1 -2.459 -1.735 2.377 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.860 -0.342 1.834 1.00 0.00 C +HETATM 9 N1 UNL 1 -2.794 -0.128 0.374 1.00 0.00 N +HETATM 10 C7 UNL 1 -3.509 -1.159 -0.407 1.00 0.00 C +HETATM 11 C8 UNL 1 -2.544 -2.153 -1.076 1.00 0.00 C +HETATM 12 O3 UNL 1 -1.886 -1.525 -2.181 1.00 0.00 O +HETATM 13 C9 UNL 1 -1.066 -2.445 -2.907 1.00 0.00 C +HETATM 14 C10 UNL 1 -0.093 -1.665 -3.795 1.00 0.00 C +HETATM 15 O4 UNL 1 1.201 -1.532 -3.193 1.00 0.00 O +HETATM 16 C11 UNL 1 1.224 -0.591 -2.109 1.00 0.00 C +HETATM 17 C12 UNL 1 2.642 -0.603 -1.515 1.00 0.00 C +HETATM 18 N2 UNL 1 2.799 0.378 -0.430 1.00 0.00 N +HETATM 19 C13 UNL 1 3.258 1.675 -0.964 1.00 0.00 C +HETATM 20 C14 UNL 1 3.129 2.881 -0.006 1.00 0.00 C +HETATM 21 O5 UNL 1 1.815 3.072 0.517 1.00 0.00 O +HETATM 22 C15 UNL 1 0.912 3.671 -0.416 1.00 0.00 C +HETATM 23 C16 UNL 1 -0.491 3.711 0.188 1.00 0.00 C +HETATM 24 O6 UNL 1 -1.188 2.505 -0.139 1.00 0.00 O +HETATM 25 C17 UNL 1 -2.459 2.428 0.507 1.00 0.00 C +HETATM 26 C18 UNL 1 -3.261 1.221 -0.018 1.00 0.00 C +HETATM 27 H1 UNL 1 3.805 0.690 1.392 1.00 0.00 H +HETATM 28 H2 UNL 1 4.630 -0.414 0.291 1.00 0.00 H +HETATM 29 H3 UNL 1 3.735 -1.541 2.294 1.00 0.00 H +HETATM 30 H4 UNL 1 2.901 -2.177 0.867 1.00 0.00 H +HETATM 31 H5 UNL 1 1.277 -2.888 2.361 1.00 0.00 H +HETATM 32 H6 UNL 1 1.808 -1.962 3.800 1.00 0.00 H +HETATM 33 H7 UNL 1 -0.510 -2.058 4.134 1.00 0.00 H +HETATM 34 H8 UNL 1 -0.347 -0.480 3.302 1.00 0.00 H +HETATM 35 H9 UNL 1 -3.054 -2.520 1.903 1.00 0.00 H +HETATM 36 H10 UNL 1 -2.693 -1.789 3.447 1.00 0.00 H +HETATM 37 H11 UNL 1 -2.206 0.387 2.320 1.00 0.00 H +HETATM 38 H12 UNL 1 -3.884 -0.141 2.177 1.00 0.00 H +HETATM 39 H13 UNL 1 -4.106 -0.700 -1.209 1.00 0.00 H +HETATM 40 H14 UNL 1 -4.233 -1.696 0.218 1.00 0.00 H +HETATM 41 H15 UNL 1 -3.124 -3.004 -1.452 1.00 0.00 H +HETATM 42 H16 UNL 1 -1.799 -2.530 -0.367 1.00 0.00 H +HETATM 43 H17 UNL 1 -0.519 -3.101 -2.220 1.00 0.00 H +HETATM 44 H18 UNL 1 -1.732 -3.049 -3.532 1.00 0.00 H +HETATM 45 H19 UNL 1 -0.479 -0.677 -4.073 1.00 0.00 H +HETATM 46 H20 UNL 1 0.073 -2.237 -4.715 1.00 0.00 H +HETATM 47 H21 UNL 1 0.504 -0.881 -1.336 1.00 0.00 H +HETATM 48 H22 UNL 1 0.962 0.402 -2.492 1.00 0.00 H +HETATM 49 H23 UNL 1 2.836 -1.629 -1.177 1.00 0.00 H +HETATM 50 H24 UNL 1 3.387 -0.441 -2.309 1.00 0.00 H +HETATM 51 H25 UNL 1 2.674 1.913 -1.861 1.00 0.00 H +HETATM 52 H26 UNL 1 4.303 1.598 -1.293 1.00 0.00 H +HETATM 53 H27 UNL 1 3.456 3.793 -0.519 1.00 0.00 H +HETATM 54 H28 UNL 1 3.797 2.759 0.853 1.00 0.00 H +HETATM 55 H29 UNL 1 1.255 4.696 -0.599 1.00 0.00 H +HETATM 56 H30 UNL 1 0.905 3.112 -1.357 1.00 0.00 H +HETATM 57 H31 UNL 1 -0.442 3.828 1.277 1.00 0.00 H +HETATM 58 H32 UNL 1 -1.047 4.548 -0.247 1.00 0.00 H +HETATM 59 H33 UNL 1 -2.328 2.396 1.593 1.00 0.00 H +HETATM 60 H34 UNL 1 -3.026 3.337 0.269 1.00 0.00 H +HETATM 61 H35 UNL 1 -3.228 1.289 -1.114 1.00 0.00 H +HETATM 62 H36 UNL 1 -4.309 1.342 0.287 1.00 0.00 H +CONECT 1 2 18 27 28 +CONECT 2 3 29 30 +CONECT 3 4 +CONECT 4 5 31 32 +CONECT 5 6 33 34 +CONECT 6 7 +CONECT 7 8 35 36 +CONECT 8 9 37 38 +CONECT 9 10 26 +CONECT 10 11 39 40 +CONECT 11 12 41 42 +CONECT 12 13 +CONECT 13 14 43 44 +CONECT 14 15 45 46 +CONECT 15 16 +CONECT 16 17 47 48 +CONECT 17 18 49 50 +CONECT 18 19 +CONECT 19 20 51 52 +CONECT 20 21 53 54 +CONECT 21 22 +CONECT 22 23 55 56 +CONECT 23 24 57 58 +CONECT 24 25 +CONECT 25 26 59 60 +CONECT 26 61 62 +END diff --git a/structures_3d/AUFVJZSDSXXFOI-UHFFFAOYSA-N.sdf b/structures_3d/AUFVJZSDSXXFOI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..09f0e6c4ace4962b7f1cfebc5c27c6eab4a6a770 --- /dev/null +++ b/structures_3d/AUFVJZSDSXXFOI-UHFFFAOYSA-N.sdf @@ -0,0 +1,130 @@ + + RDKit 3D + + 62 63 0 0 0 0 0 0 0 0999 V2000 + 3.6446 -0.1176 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0398 -1.2841 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7908 -0.8960 2.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2251 -1.9191 2.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2264 -1.5640 3.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0864 -2.0624 2.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4593 -1.7345 2.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8603 -0.3419 1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7935 -0.1276 0.3736 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5093 -1.1586 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5440 -2.1531 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8856 -1.5247 -2.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0658 -2.4449 -2.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0933 -1.6652 -3.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2007 -1.5319 -3.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2240 -0.5905 -2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6423 -0.6031 -1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7993 0.3776 -0.4302 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2579 1.6750 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1289 2.8807 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8146 3.0720 0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9124 3.6711 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4909 3.7106 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1881 2.5048 -0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4587 2.4284 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2611 1.2212 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8050 0.6905 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6305 -0.4138 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7351 -1.5408 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9005 -2.1770 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2768 -2.8875 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8084 -1.9620 3.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5101 -2.0576 4.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3472 -0.4803 3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0544 -2.5205 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6930 -1.7893 3.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2059 0.3869 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8839 -0.1408 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1056 -0.6996 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2328 -1.6961 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1236 -3.0042 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7987 -2.5296 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5188 -3.1006 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 -3.0487 -3.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4787 -0.6775 -4.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0727 -2.2371 -4.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5035 -0.8809 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9625 0.4022 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8359 -1.6288 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3867 -0.4410 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6744 1.9127 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3029 1.5984 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4556 3.7935 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7966 2.7588 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2553 4.6957 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9048 3.1123 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4420 3.8285 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0474 4.5476 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3278 2.3959 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0262 3.3374 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2280 1.2892 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3086 1.3419 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 18 1 1 0 + 26 9 1 0 + 1 27 1 0 + 1 28 1 0 + 2 29 1 0 + 2 30 1 0 + 4 31 1 0 + 4 32 1 0 + 5 33 1 0 + 5 34 1 0 + 7 35 1 0 + 7 36 1 0 + 8 37 1 0 + 8 38 1 0 + 10 39 1 0 + 10 40 1 0 + 11 41 1 0 + 11 42 1 0 + 13 43 1 0 + 13 44 1 0 + 14 45 1 0 + 14 46 1 0 + 16 47 1 0 + 16 48 1 0 + 17 49 1 0 + 17 50 1 0 + 19 51 1 0 + 19 52 1 0 + 20 53 1 0 + 20 54 1 0 + 22 55 1 0 + 22 56 1 0 + 23 57 1 0 + 23 58 1 0 + 25 59 1 0 + 25 60 1 0 + 26 61 1 0 + 26 62 1 0 +M END diff --git a/structures_3d/AUFVJZSDSXXFOI-UHFFFAOYSA-N.xyz b/structures_3d/AUFVJZSDSXXFOI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..91c2cff24b7092bc5ffbfc9dd7a70d0841169095 --- /dev/null +++ b/structures_3d/AUFVJZSDSXXFOI-UHFFFAOYSA-N.xyz @@ -0,0 +1,64 @@ +62 + +C 3.644649 -0.117557 0.671106 +C 3.039844 -1.284113 1.484752 +O 1.790750 -0.896031 2.054625 +C 1.225143 -1.919104 2.873176 +C -0.226391 -1.564011 3.197858 +O -1.086360 -2.062417 2.164904 +C -2.459294 -1.734507 2.376717 +C -2.860321 -0.341859 1.834207 +N -2.793511 -0.127589 0.373624 +C -3.509326 -1.158609 -0.407199 +C -2.544007 -2.153133 -1.076054 +O -1.885554 -1.524694 -2.181279 +C -1.065845 -2.444884 -2.906745 +C -0.093339 -1.665205 -3.794655 +O 1.200729 -1.531917 -3.192699 +C 1.223994 -0.590522 -2.108567 +C 2.642259 -0.603058 -1.514535 +N 2.799300 0.377626 -0.430154 +C 3.257904 1.674955 -0.964322 +C 3.128933 2.880740 -0.005549 +O 1.814584 3.072049 0.516825 +C 0.912380 3.671127 -0.416305 +C -0.490855 3.710635 0.188468 +O -1.188098 2.504763 -0.138553 +C -2.458685 2.428432 0.506756 +C -3.261090 1.221203 -0.018105 +H 3.804983 0.690469 1.391985 +H 4.630476 -0.413777 0.291348 +H 3.735082 -1.540835 2.293948 +H 2.900546 -2.176975 0.867258 +H 1.276786 -2.887503 2.361494 +H 1.808405 -1.962000 3.800134 +H -0.510141 -2.057574 4.134409 +H -0.347232 -0.480303 3.301798 +H -3.054401 -2.520499 1.902658 +H -2.692982 -1.789294 3.447481 +H -2.205861 0.386912 2.320461 +H -3.883877 -0.140813 2.177043 +H -4.105565 -0.699576 -1.208744 +H -4.232824 -1.696136 0.218310 +H -3.123617 -3.004212 -1.452356 +H -1.798747 -2.529566 -0.367314 +H -0.518779 -3.100607 -2.219842 +H -1.732085 -3.048728 -3.532073 +H -0.478652 -0.677457 -4.073276 +H 0.072651 -2.237098 -4.714599 +H 0.503503 -0.880944 -1.336027 +H 0.962477 0.402172 -2.492387 +H 2.835936 -1.628752 -1.177212 +H 3.386654 -0.441008 -2.309307 +H 2.674354 1.912700 -1.861359 +H 4.302904 1.598372 -1.293262 +H 3.455565 3.793468 -0.519005 +H 3.796566 2.758762 0.852641 +H 1.255336 4.695750 -0.599459 +H 0.904779 3.112284 -1.356889 +H -0.442037 3.828453 1.276794 +H -1.047366 4.547609 -0.247338 +H -2.327753 2.395907 1.592542 +H -3.026207 3.337378 0.269086 +H -3.228039 1.289181 -1.113787 +H -4.308634 1.341920 0.286545 diff --git a/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-N.pdb b/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef2b3b935dd7e2aa08907a79804212d46a955f17 --- /dev/null +++ b/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 -2.162 0.099 0.476 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.702 -1.201 -0.183 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.253 -1.161 -0.676 1.00 0.00 C +HETATM 4 C4 UNL 1 0.611 -0.210 0.161 1.00 0.00 C +HETATM 5 C5 UNL 1 0.067 1.232 0.074 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.451 1.309 -0.112 1.00 0.00 C +HETATM 7 C7 UNL 1 2.085 -0.298 -0.270 1.00 0.00 C +HETATM 8 N1 UNL 1 2.945 0.532 0.568 1.00 0.00 N +HETATM 9 H1 UNL 1 -3.247 0.204 0.365 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.962 0.053 1.554 1.00 0.00 H +HETATM 11 H3 UNL 1 -1.827 -2.021 0.535 1.00 0.00 H +HETATM 12 H4 UNL 1 -2.355 -1.439 -1.032 1.00 0.00 H +HETATM 13 H5 UNL 1 -0.238 -0.838 -1.725 1.00 0.00 H +HETATM 14 H6 UNL 1 0.159 -2.177 -0.660 1.00 0.00 H +HETATM 15 H7 UNL 1 0.544 -0.537 1.208 1.00 0.00 H +HETATM 16 H8 UNL 1 0.342 1.764 0.994 1.00 0.00 H +HETATM 17 H9 UNL 1 0.542 1.780 -0.748 1.00 0.00 H +HETATM 18 H10 UNL 1 -1.831 2.231 0.342 1.00 0.00 H +HETATM 19 H11 UNL 1 -1.681 1.373 -1.184 1.00 0.00 H +HETATM 20 H12 UNL 1 2.194 0.016 -1.314 1.00 0.00 H +HETATM 21 H13 UNL 1 2.428 -1.337 -0.205 1.00 0.00 H +HETATM 22 H14 UNL 1 3.917 0.395 0.294 1.00 0.00 H +HETATM 23 H15 UNL 1 2.875 0.228 1.538 1.00 0.00 H +CONECT 1 2 6 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 7 15 +CONECT 5 6 16 17 +CONECT 6 18 19 +CONECT 7 8 20 21 +CONECT 8 22 23 +END diff --git a/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-N.sdf b/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..eda1ca39cd07acfbc9049a79b5ef58a97b2bacd4 --- /dev/null +++ b/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-N.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -2.1620 0.0994 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7023 -1.2014 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2531 -1.1610 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6110 -0.2095 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0668 1.2318 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4513 1.3090 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0850 -0.2979 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9451 0.5321 0.5676 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2472 0.2040 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9617 0.0529 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8271 -2.0211 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3545 -1.4387 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2384 -0.8378 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1587 -2.1772 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5439 -0.5369 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3418 1.7643 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5418 1.7805 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8307 2.2312 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6807 1.3733 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1941 0.0164 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4285 -1.3367 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9172 0.3951 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8749 0.2282 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 6 1 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 + 8 22 1 0 + 8 23 1 0 +M END diff --git a/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-N.xyz b/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..510e92d8859dd78be1dcf70cd402f10487e0150e --- /dev/null +++ b/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C -2.161968 0.099361 0.475746 +C -1.702252 -1.201403 -0.183056 +C -0.253115 -1.161011 -0.675775 +C 0.611048 -0.209524 0.160786 +C 0.066811 1.231790 0.074472 +C -1.451258 1.309004 -0.112357 +C 2.085016 -0.297887 -0.269522 +N 2.945129 0.532100 0.567619 +H -3.247188 0.204033 0.365102 +H -1.961667 0.052930 1.553638 +H -1.827150 -2.021059 0.534972 +H -2.354548 -1.438656 -1.032321 +H -0.238414 -0.837792 -1.725046 +H 0.158665 -2.177217 -0.659951 +H 0.543939 -0.536877 1.208491 +H 0.341815 1.764348 0.993905 +H 0.541845 1.780471 -0.748472 +H -1.830723 2.231191 0.342218 +H -1.680663 1.373305 -1.183640 +H 2.194127 0.016382 -1.313700 +H 2.428456 -1.336747 -0.204938 +H 3.917177 0.395081 0.293968 +H 2.874917 0.228178 1.537862 diff --git a/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-O.pdb b/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8d188b462f93632af942fbe8738cb5ae78df2311 --- /dev/null +++ b/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-O.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 -2.269 -0.217 0.431 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.883 1.185 -0.039 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.437 1.291 -0.531 1.00 0.00 C +HETATM 4 C4 UNL 1 0.483 0.283 0.167 1.00 0.00 C +HETATM 5 C5 UNL 1 0.017 -1.160 -0.114 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.495 -1.293 -0.318 1.00 0.00 C +HETATM 7 C7 UNL 1 1.939 0.515 -0.248 1.00 0.00 C +HETATM 8 N1 UNL 1 2.844 -0.379 0.516 1.00 0.00 N1+ +HETATM 9 H1 UNL 1 -3.347 -0.364 0.302 1.00 0.00 H +HETATM 10 H2 UNL 1 -2.067 -0.311 1.505 1.00 0.00 H +HETATM 11 H3 UNL 1 -2.045 1.888 0.787 1.00 0.00 H +HETATM 12 H4 UNL 1 -2.552 1.505 -0.847 1.00 0.00 H +HETATM 13 H5 UNL 1 -0.412 1.116 -1.615 1.00 0.00 H +HETATM 14 H6 UNL 1 -0.080 2.317 -0.376 1.00 0.00 H +HETATM 15 H7 UNL 1 0.407 0.459 1.250 1.00 0.00 H +HETATM 16 H8 UNL 1 0.320 -1.795 0.728 1.00 0.00 H +HETATM 17 H9 UNL 1 0.519 -1.568 -1.000 1.00 0.00 H +HETATM 18 H10 UNL 1 -1.823 -2.289 0.002 1.00 0.00 H +HETATM 19 H11 UNL 1 -1.724 -1.219 -1.389 1.00 0.00 H +HETATM 20 H12 UNL 1 2.107 0.306 -1.309 1.00 0.00 H +HETATM 21 H13 UNL 1 2.259 1.538 -0.028 1.00 0.00 H +HETATM 22 H14 UNL 1 2.670 -1.371 0.310 1.00 0.00 H +HETATM 23 H15 UNL 1 2.739 -0.247 1.531 1.00 0.00 H +HETATM 24 H16 UNL 1 3.829 -0.190 0.284 1.00 0.00 H +CONECT 1 2 6 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 7 15 +CONECT 5 6 16 17 +CONECT 6 18 19 +CONECT 7 8 20 21 +CONECT 8 22 23 24 +END diff --git a/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-O.sdf b/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3f4ff4d92995692323434c03cdf396d4e63ae766 --- /dev/null +++ b/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-O.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -2.2687 -0.2175 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8826 1.1854 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4368 1.2913 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4832 0.2829 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0166 -1.1602 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4955 -1.2928 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9392 0.5149 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8445 -0.3785 0.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3471 -0.3644 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0673 -0.3110 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0454 1.8884 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5522 1.5046 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4118 1.1162 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0802 2.3166 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4072 0.4591 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3204 -1.7953 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5192 -1.5680 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8230 -2.2886 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7240 -1.2191 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1067 0.3059 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2592 1.5383 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6702 -1.3710 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7395 -0.2472 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8287 -0.1900 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 6 1 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 + 8 22 1 0 + 8 23 1 0 + 8 24 1 0 +M CHG 1 8 1 +M END diff --git a/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-O.xyz b/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..79409b7653e68981e060cdcf3d0a5dced2c6af48 --- /dev/null +++ b/structures_3d/AVKNGPAMCBSNSO-UHFFFAOYSA-O.xyz @@ -0,0 +1,26 @@ +24 + +C -2.268725 -0.217471 0.430507 +C -1.882573 1.185375 -0.038630 +C -0.436800 1.291258 -0.531330 +C 0.483172 0.282947 0.167051 +C 0.016563 -1.160158 -0.114140 +C -1.495459 -1.292812 -0.317678 +C 1.939157 0.514896 -0.247518 +N 2.844452 -0.378533 0.516005 +H -3.347057 -0.364410 0.302050 +H -2.067258 -0.310983 1.505121 +H -2.045416 1.888379 0.787364 +H -2.552236 1.504575 -0.846522 +H -0.411767 1.116156 -1.615052 +H -0.080185 2.316609 -0.376118 +H 0.407203 0.459147 1.249648 +H 0.320408 -1.795269 0.727790 +H 0.519177 -1.567960 -1.000078 +H -1.822990 -2.288640 0.001865 +H -1.723991 -1.219081 -1.388529 +H 2.106657 0.305915 -1.308795 +H 2.259225 1.538261 -0.028003 +H 2.670218 -1.370965 0.310041 +H 2.739488 -0.247214 1.530877 +H 3.828737 -0.190023 0.284073 diff --git a/structures_3d/AVKUERGKIZMTKX-NJBDSQKTSA-N.pdb b/structures_3d/AVKUERGKIZMTKX-NJBDSQKTSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..10766939d3919613f1b8852429edf61a0f3e79ba --- /dev/null +++ b/structures_3d/AVKUERGKIZMTKX-NJBDSQKTSA-N.pdb @@ -0,0 +1,64 @@ +HETATM 1 C1 UNL 1 -3.988 1.107 -1.635 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.839 0.374 -0.291 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.736 1.025 0.575 1.00 0.00 C +HETATM 4 N1 UNL 1 -1.480 0.348 0.276 1.00 0.00 N +HETATM 5 C4 UNL 1 -1.559 -1.076 -0.077 1.00 0.00 C +HETATM 6 S1 UNL 1 -3.274 -1.356 -0.660 1.00 0.00 S +HETATM 7 C5 UNL 1 -0.514 -0.811 -1.192 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.734 0.685 -0.818 1.00 0.00 C +HETATM 9 O1 UNL 1 -0.463 1.772 -1.271 1.00 0.00 O +HETATM 10 N2 UNL 1 0.864 -1.318 -0.910 1.00 0.00 N +HETATM 11 C7 UNL 1 1.827 -1.313 -1.904 1.00 0.00 C +HETATM 12 O2 UNL 1 1.550 -1.125 -3.088 1.00 0.00 O +HETATM 13 C8 UNL 1 3.272 -1.615 -1.418 1.00 0.00 C +HETATM 14 C9 UNL 1 3.709 -0.728 -0.265 1.00 0.00 C +HETATM 15 C10 UNL 1 3.476 0.658 -0.275 1.00 0.00 C +HETATM 16 C11 UNL 1 3.870 1.453 0.803 1.00 0.00 C +HETATM 17 C12 UNL 1 4.516 0.877 1.895 1.00 0.00 C +HETATM 18 C13 UNL 1 4.773 -0.492 1.909 1.00 0.00 C +HETATM 19 C14 UNL 1 4.377 -1.290 0.834 1.00 0.00 C +HETATM 20 N3 UNL 1 4.221 -1.503 -2.542 1.00 0.00 N +HETATM 21 C15 UNL 1 -2.970 0.898 2.078 1.00 0.00 C +HETATM 22 O3 UNL 1 -2.620 -0.016 2.808 1.00 0.00 O +HETATM 23 O4 UNL 1 -3.670 1.936 2.584 1.00 0.00 O +HETATM 24 C16 UNL 1 -5.217 0.297 0.376 1.00 0.00 C +HETATM 25 H1 UNL 1 -3.055 1.135 -2.208 1.00 0.00 H +HETATM 26 H2 UNL 1 -4.749 0.638 -2.270 1.00 0.00 H +HETATM 27 H3 UNL 1 -4.299 2.146 -1.472 1.00 0.00 H +HETATM 28 H4 UNL 1 -2.614 2.091 0.344 1.00 0.00 H +HETATM 29 H5 UNL 1 -1.238 -1.732 0.737 1.00 0.00 H +HETATM 30 H6 UNL 1 -0.848 -1.063 -2.204 1.00 0.00 H +HETATM 31 H7 UNL 1 1.207 -1.282 0.046 1.00 0.00 H +HETATM 32 H8 UNL 1 3.262 -2.663 -1.093 1.00 0.00 H +HETATM 33 H9 UNL 1 2.983 1.136 -1.121 1.00 0.00 H +HETATM 34 H10 UNL 1 3.680 2.523 0.786 1.00 0.00 H +HETATM 35 H11 UNL 1 4.829 1.498 2.731 1.00 0.00 H +HETATM 36 H12 UNL 1 5.293 -0.938 2.754 1.00 0.00 H +HETATM 37 H13 UNL 1 4.604 -2.354 0.855 1.00 0.00 H +HETATM 38 H14 UNL 1 4.241 -0.525 -2.837 1.00 0.00 H +HETATM 39 H15 UNL 1 3.798 -1.983 -3.341 1.00 0.00 H +HETATM 40 H16 UNL 1 -3.736 1.738 3.543 1.00 0.00 H +HETATM 41 H17 UNL 1 -5.206 -0.302 1.293 1.00 0.00 H +HETATM 42 H18 UNL 1 -5.579 1.299 0.634 1.00 0.00 H +HETATM 43 H19 UNL 1 -5.964 -0.150 -0.293 1.00 0.00 H +CONECT 1 2 25 26 27 +CONECT 2 3 6 24 +CONECT 3 4 21 28 +CONECT 4 5 8 +CONECT 5 6 7 29 +CONECT 7 8 10 30 +CONECT 8 9 9 +CONECT 10 11 31 +CONECT 11 12 12 13 +CONECT 13 14 20 32 +CONECT 14 15 15 19 +CONECT 15 16 33 +CONECT 16 17 17 34 +CONECT 17 18 35 +CONECT 18 19 19 36 +CONECT 19 37 +CONECT 20 38 39 +CONECT 21 22 22 23 +CONECT 23 40 +CONECT 24 41 42 43 +END diff --git a/structures_3d/AVKUERGKIZMTKX-NJBDSQKTSA-N.sdf b/structures_3d/AVKUERGKIZMTKX-NJBDSQKTSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5db80e977597d20a41895ec76dc9a1d744b01cb7 --- /dev/null +++ b/structures_3d/AVKUERGKIZMTKX-NJBDSQKTSA-N.sdf @@ -0,0 +1,93 @@ + + RDKit 3D + + 43 45 0 0 0 0 0 0 0 0999 V2000 + -3.9877 1.1073 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8386 0.3740 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7357 1.0252 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4796 0.3476 0.2763 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5590 -1.0757 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2741 -1.3561 -0.6600 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5143 -0.8109 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7339 0.6851 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4625 1.7716 -1.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8636 -1.3185 -0.9105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8271 -1.3128 -1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5504 -1.1249 -3.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2724 -1.6147 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7090 -0.7278 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4756 0.6585 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8705 1.4527 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5155 0.8771 1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7733 -0.4919 1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3771 -1.2895 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2210 -1.5028 -2.5424 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9705 0.8977 2.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6202 -0.0164 2.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6696 1.9361 2.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2175 0.2968 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0555 1.1353 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7492 0.6379 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2994 2.1456 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6143 2.0909 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2382 -1.7323 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8478 -1.0625 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2071 -1.2818 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2622 -2.6630 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9826 1.1357 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6802 2.5232 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8289 1.4983 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2926 -0.9378 2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6037 -2.3538 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2411 -0.5251 -2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7985 -1.9831 -3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7361 1.7382 3.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2060 -0.3017 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5791 1.2987 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9636 -0.1501 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 7 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 13 20 1 0 + 3 21 1 0 + 21 22 2 0 + 21 23 1 0 + 2 24 1 0 + 6 2 1 0 + 8 4 1 0 + 19 14 1 0 + 1 25 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 0 + 5 29 1 0 + 7 30 1 0 + 10 31 1 0 + 13 32 1 0 + 15 33 1 0 + 16 34 1 0 + 17 35 1 0 + 18 36 1 0 + 19 37 1 0 + 20 38 1 0 + 20 39 1 0 + 23 40 1 0 + 24 41 1 0 + 24 42 1 0 + 24 43 1 0 +M END diff --git a/structures_3d/AVKUERGKIZMTKX-NJBDSQKTSA-N.xyz b/structures_3d/AVKUERGKIZMTKX-NJBDSQKTSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1da305b8222cec2a3062d17cb0fac8ab50721822 --- /dev/null +++ b/structures_3d/AVKUERGKIZMTKX-NJBDSQKTSA-N.xyz @@ -0,0 +1,45 @@ +43 + +C -3.987683 1.107260 -1.635483 +C -3.838597 0.373980 -0.291450 +C -2.735661 1.025181 0.574978 +N -1.479604 0.347588 0.276271 +C -1.559025 -1.075719 -0.076985 +S -3.274090 -1.356061 -0.659958 +C -0.514292 -0.810891 -1.191532 +C -0.733855 0.685066 -0.817982 +O -0.462516 1.771588 -1.270534 +N 0.863619 -1.318453 -0.910490 +C 1.827087 -1.312810 -1.903757 +O 1.550382 -1.124925 -3.088190 +C 3.272398 -1.614697 -1.417990 +C 3.708994 -0.727786 -0.265149 +C 3.475553 0.658495 -0.274503 +C 3.870474 1.452664 0.803209 +C 4.515515 0.877123 1.895459 +C 4.773320 -0.491897 1.909132 +C 4.377066 -1.289549 0.834170 +N 4.220959 -1.502819 -2.542416 +C -2.970460 0.897678 2.078138 +O -2.620214 -0.016429 2.808462 +O -3.669598 1.936106 2.584174 +C -5.217478 0.296803 0.375515 +H -3.055475 1.135287 -2.208345 +H -4.749220 0.637930 -2.269946 +H -4.299436 2.145645 -1.472017 +H -2.614279 2.090869 0.343724 +H -1.238228 -1.732257 0.737347 +H -0.847764 -1.062536 -2.204226 +H 1.207074 -1.281784 0.046065 +H 3.262248 -2.663038 -1.093485 +H 2.982611 1.135663 -1.120741 +H 3.680199 2.523152 0.785543 +H 4.828932 1.498256 2.730603 +H 5.292586 -0.937760 2.753764 +H 4.603709 -2.353783 0.854808 +H 4.241090 -0.525146 -2.836623 +H 3.798488 -1.983058 -3.341361 +H -3.736122 1.738163 3.543251 +H -5.206039 -0.301704 1.293317 +H -5.579119 1.298708 0.633850 +H -5.963550 -0.150105 -0.292890 diff --git a/structures_3d/AWBHBDOCUKJPFP-UHFFFAOYSA-N.pdb b/structures_3d/AWBHBDOCUKJPFP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3f4f8977e958208c1905164bcc5c9f1dc37b76fc --- /dev/null +++ b/structures_3d/AWBHBDOCUKJPFP-UHFFFAOYSA-N.pdb @@ -0,0 +1,54 @@ +HETATM 1 C1 UNL 1 -2.290 -1.468 0.959 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.038 -1.216 -0.305 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.246 -1.103 -1.376 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.799 -1.267 -1.035 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.818 -1.496 0.522 1.00 0.00 C +HETATM 6 C6 UNL 1 0.079 -0.431 1.207 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.367 0.960 0.792 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.760 1.981 1.646 1.00 0.00 C +HETATM 9 C9 UNL 1 -1.143 3.203 1.090 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.129 3.397 -0.299 1.00 0.00 C +HETATM 11 C11 UNL 1 -0.731 2.374 -1.161 1.00 0.00 C +HETATM 12 C12 UNL 1 -0.351 1.158 -0.612 1.00 0.00 C +HETATM 13 C13 UNL 1 0.125 -0.063 -1.392 1.00 0.00 C +HETATM 14 C14 UNL 1 1.467 -0.441 -0.789 1.00 0.00 C +HETATM 15 C15 UNL 1 2.659 -0.588 -1.484 1.00 0.00 C +HETATM 16 C16 UNL 1 3.808 -0.923 -0.774 1.00 0.00 C +HETATM 17 C17 UNL 1 3.747 -1.099 0.608 1.00 0.00 C +HETATM 18 C18 UNL 1 2.533 -0.940 1.269 1.00 0.00 C +HETATM 19 N1 UNL 1 1.431 -0.625 0.565 1.00 0.00 N1+ +HETATM 20 H1 UNL 1 -2.585 -2.434 1.382 1.00 0.00 H +HETATM 21 H2 UNL 1 -2.501 -0.694 1.704 1.00 0.00 H +HETATM 22 H3 UNL 1 -4.119 -1.137 -0.342 1.00 0.00 H +HETATM 23 H4 UNL 1 -2.613 -0.929 -2.381 1.00 0.00 H +HETATM 24 H5 UNL 1 -0.427 -2.176 -1.527 1.00 0.00 H +HETATM 25 H6 UNL 1 -0.400 -2.489 0.738 1.00 0.00 H +HETATM 26 H7 UNL 1 0.161 -0.558 2.290 1.00 0.00 H +HETATM 27 H8 UNL 1 -0.785 1.852 2.725 1.00 0.00 H +HETATM 28 H9 UNL 1 -1.461 4.019 1.738 1.00 0.00 H +HETATM 29 H10 UNL 1 -1.436 4.359 -0.708 1.00 0.00 H +HETATM 30 H11 UNL 1 -0.730 2.541 -2.235 1.00 0.00 H +HETATM 31 H12 UNL 1 0.179 0.123 -2.469 1.00 0.00 H +HETATM 32 H13 UNL 1 2.704 -0.439 -2.560 1.00 0.00 H +HETATM 33 H14 UNL 1 4.757 -1.041 -1.297 1.00 0.00 H +HETATM 34 H15 UNL 1 4.646 -1.354 1.165 1.00 0.00 H +HETATM 35 H16 UNL 1 2.435 -1.059 2.343 1.00 0.00 H +CONECT 1 2 5 20 21 +CONECT 2 3 3 22 +CONECT 3 4 23 +CONECT 4 5 13 24 +CONECT 5 6 25 +CONECT 6 7 19 26 +CONECT 7 8 8 12 +CONECT 8 9 27 +CONECT 9 10 10 28 +CONECT 10 11 29 +CONECT 11 12 12 30 +CONECT 12 13 +CONECT 13 14 31 +CONECT 14 15 15 19 +CONECT 15 16 32 +CONECT 16 17 17 33 +CONECT 17 18 34 +CONECT 18 19 19 35 +END diff --git a/structures_3d/AWBHBDOCUKJPFP-UHFFFAOYSA-N.sdf b/structures_3d/AWBHBDOCUKJPFP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..163b1826b7dea859ae82d386452536f4c88ad713 --- /dev/null +++ b/structures_3d/AWBHBDOCUKJPFP-UHFFFAOYSA-N.sdf @@ -0,0 +1,80 @@ + + RDKit 3D + + 35 39 0 0 0 0 0 0 0 0999 V2000 + -2.2903 -1.4678 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0384 -1.2156 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2462 -1.1032 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7993 -1.2672 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8183 -1.4957 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0791 -0.4313 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3667 0.9602 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7603 1.9814 1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1426 3.2034 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1286 3.3973 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7310 2.3741 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3515 1.1579 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1247 -0.0630 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4666 -0.4412 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6586 -0.5878 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8075 -0.9231 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7471 -1.0988 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5330 -0.9395 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4306 -0.6246 0.5654 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5849 -2.4344 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5012 -0.6944 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1191 -1.1370 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6127 -0.9287 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4266 -2.1762 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4000 -2.4889 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1606 -0.5581 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7851 1.8524 2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4612 4.0189 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4358 4.3589 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7296 2.5411 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1791 0.1233 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7038 -0.4389 -2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7567 -1.0413 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6463 -1.3537 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4353 -1.0587 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 5 1 1 0 + 13 4 1 0 + 19 6 1 0 + 12 7 1 0 + 19 14 1 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 3 23 1 0 + 4 24 1 0 + 5 25 1 0 + 6 26 1 0 + 8 27 1 0 + 9 28 1 0 + 10 29 1 0 + 11 30 1 0 + 13 31 1 0 + 15 32 1 0 + 16 33 1 0 + 17 34 1 0 + 18 35 1 0 +M CHG 1 19 1 +M END diff --git a/structures_3d/AWBHBDOCUKJPFP-UHFFFAOYSA-N.xyz b/structures_3d/AWBHBDOCUKJPFP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4b92fe748186565866710509809cbc38c9578b0f --- /dev/null +++ b/structures_3d/AWBHBDOCUKJPFP-UHFFFAOYSA-N.xyz @@ -0,0 +1,37 @@ +35 + +C -2.290272 -1.467769 0.959416 +C -3.038364 -1.215592 -0.305474 +C -2.246200 -1.103238 -1.375549 +C -0.799283 -1.267185 -1.034542 +C -0.818337 -1.495658 0.521539 +C 0.079120 -0.431253 1.206899 +C -0.366663 0.960188 0.792025 +C -0.760269 1.981409 1.646243 +C -1.142570 3.203406 1.090228 +C -1.128552 3.397262 -0.299031 +C -0.731002 2.374108 -1.160749 +C -0.351482 1.157887 -0.611868 +C 0.124739 -0.063013 -1.391522 +C 1.466635 -0.441187 -0.788689 +C 2.658650 -0.587830 -1.483927 +C 3.807532 -0.923078 -0.773960 +C 3.747146 -1.098768 0.607830 +C 2.533013 -0.939529 1.268758 +N 1.430567 -0.624589 0.565363 +H -2.584941 -2.434398 1.381762 +H -2.501182 -0.694376 1.703759 +H -4.119073 -1.136991 -0.342345 +H -2.612670 -0.928729 -2.380557 +H -0.426575 -2.176161 -1.526681 +H -0.400030 -2.488940 0.737822 +H 0.160637 -0.558056 2.289958 +H -0.785112 1.852368 2.725018 +H -1.461212 4.018883 1.738219 +H -1.435839 4.358894 -0.707856 +H -0.729628 2.541096 -2.234745 +H 0.179067 0.123333 -2.468508 +H 2.703790 -0.438857 -2.560174 +H 4.756741 -1.041266 -1.296652 +H 4.646342 -1.353715 1.165250 +H 2.435277 -1.058657 2.342743 diff --git a/structures_3d/AWDODIOBYTUSHB-OOCXMKMGSA-N.pdb b/structures_3d/AWDODIOBYTUSHB-OOCXMKMGSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..799b45b1c2a198034e80edec9c5ccc93a02e9356 --- /dev/null +++ b/structures_3d/AWDODIOBYTUSHB-OOCXMKMGSA-N.pdb @@ -0,0 +1,238 @@ +HETATM 1 O1 UNL 1 7.542 1.032 -1.953 1.00 0.00 O +HETATM 2 C1 UNL 1 6.606 1.106 -0.872 1.00 0.00 C +HETATM 3 C2 UNL 1 5.226 1.616 -1.352 1.00 0.00 C +HETATM 4 O2 UNL 1 4.477 1.899 -0.161 1.00 0.00 O +HETATM 5 C3 UNL 1 3.394 2.821 -0.160 1.00 0.00 C +HETATM 6 C4 UNL 1 2.301 2.642 -1.229 1.00 0.00 C +HETATM 7 O3 UNL 1 2.799 3.066 -2.517 1.00 0.00 O +HETATM 8 C5 UNL 1 1.083 3.500 -0.876 1.00 0.00 C +HETATM 9 O4 UNL 1 0.057 2.598 -0.422 1.00 0.00 O +HETATM 10 C6 UNL 1 1.397 4.568 0.204 1.00 0.00 C +HETATM 11 O5 UNL 1 0.418 5.621 0.130 1.00 0.00 O +HETATM 12 C7 UNL 1 2.805 5.155 -0.043 1.00 0.00 C +HETATM 13 C8 UNL 1 3.200 6.103 1.102 1.00 0.00 C +HETATM 14 O6 UNL 1 4.457 6.749 0.864 1.00 0.00 O +HETATM 15 O7 UNL 1 3.858 4.180 -0.218 1.00 0.00 O +HETATM 16 C9 UNL 1 4.544 0.507 -2.175 1.00 0.00 C +HETATM 17 C10 UNL 1 5.145 0.258 -3.566 1.00 0.00 C +HETATM 18 O8 UNL 1 5.170 1.454 -4.334 1.00 0.00 O +HETATM 19 O9 UNL 1 4.398 -0.674 -1.388 1.00 0.00 O +HETATM 20 C11 UNL 1 5.622 -1.268 -0.965 1.00 0.00 C +HETATM 21 O10 UNL 1 5.374 -2.410 -0.121 1.00 0.00 O +HETATM 22 C12 UNL 1 4.144 -3.100 -0.350 1.00 0.00 C +HETATM 23 C13 UNL 1 4.427 -4.506 -0.900 1.00 0.00 C +HETATM 24 O11 UNL 1 4.817 -4.396 -2.279 1.00 0.00 O +HETATM 25 C14 UNL 1 3.193 -5.418 -0.790 1.00 0.00 C +HETATM 26 O12 UNL 1 3.467 -6.447 0.185 1.00 0.00 O +HETATM 27 C15 UNL 1 1.929 -4.629 -0.376 1.00 0.00 C +HETATM 28 O13 UNL 1 0.867 -5.579 -0.207 1.00 0.00 O +HETATM 29 C16 UNL 1 -0.410 -4.967 0.065 1.00 0.00 C +HETATM 30 C17 UNL 1 -0.711 -5.037 1.581 1.00 0.00 C +HETATM 31 O14 UNL 1 -0.062 -3.933 2.234 1.00 0.00 O +HETATM 32 C18 UNL 1 -2.210 -4.996 1.886 1.00 0.00 C +HETATM 33 O15 UNL 1 -2.642 -6.339 2.182 1.00 0.00 O +HETATM 34 C19 UNL 1 -3.011 -4.435 0.690 1.00 0.00 C +HETATM 35 O16 UNL 1 -4.391 -4.497 1.063 1.00 0.00 O +HETATM 36 C20 UNL 1 -5.323 -3.710 0.316 1.00 0.00 C +HETATM 37 C21 UNL 1 -5.112 -3.630 -1.208 1.00 0.00 C +HETATM 38 O17 UNL 1 -5.086 -4.935 -1.803 1.00 0.00 O +HETATM 39 C22 UNL 1 -6.271 -2.863 -1.849 1.00 0.00 C +HETATM 40 O18 UNL 1 -6.060 -2.755 -3.262 1.00 0.00 O +HETATM 41 C23 UNL 1 -6.468 -1.493 -1.178 1.00 0.00 C +HETATM 42 O19 UNL 1 -5.415 -0.580 -1.507 1.00 0.00 O +HETATM 43 C24 UNL 1 -5.831 0.801 -1.403 1.00 0.00 C +HETATM 44 C25 UNL 1 -4.941 1.626 -2.336 1.00 0.00 C +HETATM 45 O20 UNL 1 -5.202 1.254 -3.699 1.00 0.00 O +HETATM 46 C26 UNL 1 -5.315 3.088 -2.151 1.00 0.00 C +HETATM 47 O21 UNL 1 -4.733 3.906 -3.177 1.00 0.00 O +HETATM 48 C27 UNL 1 -4.965 3.538 -0.711 1.00 0.00 C +HETATM 49 O22 UNL 1 -3.694 4.200 -0.732 1.00 0.00 O +HETATM 50 C28 UNL 1 -3.429 4.995 0.437 1.00 0.00 C +HETATM 51 C29 UNL 1 -2.671 6.235 -0.077 1.00 0.00 C +HETATM 52 O23 UNL 1 -3.602 7.310 -0.286 1.00 0.00 O +HETATM 53 C30 UNL 1 -1.583 6.701 0.888 1.00 0.00 C +HETATM 54 O24 UNL 1 -0.904 7.844 0.336 1.00 0.00 O +HETATM 55 C31 UNL 1 -0.599 5.543 1.159 1.00 0.00 C +HETATM 56 O25 UNL 1 -1.198 4.257 1.116 1.00 0.00 O +HETATM 57 C32 UNL 1 -2.591 4.170 1.438 1.00 0.00 C +HETATM 58 C33 UNL 1 -2.891 4.518 2.906 1.00 0.00 C +HETATM 59 O26 UNL 1 -2.006 3.816 3.778 1.00 0.00 O +HETATM 60 O27 UNL 1 -4.868 2.452 0.208 1.00 0.00 O +HETATM 61 C34 UNL 1 -5.759 1.337 0.044 1.00 0.00 C +HETATM 62 C35 UNL 1 -7.153 1.663 0.609 1.00 0.00 C +HETATM 63 O28 UNL 1 -7.105 1.920 2.016 1.00 0.00 O +HETATM 64 O29 UNL 1 -6.600 -1.628 0.239 1.00 0.00 O +HETATM 65 C36 UNL 1 -5.471 -2.273 0.863 1.00 0.00 C +HETATM 66 C37 UNL 1 -5.713 -2.255 2.385 1.00 0.00 C +HETATM 67 O30 UNL 1 -5.748 -0.904 2.869 1.00 0.00 O +HETATM 68 O31 UNL 1 -2.844 -5.275 -0.448 1.00 0.00 O +HETATM 69 C38 UNL 1 -1.502 -5.714 -0.716 1.00 0.00 C +HETATM 70 C39 UNL 1 -1.294 -5.585 -2.237 1.00 0.00 C +HETATM 71 O32 UNL 1 -1.214 -4.205 -2.603 1.00 0.00 O +HETATM 72 O33 UNL 1 2.123 -3.942 0.854 1.00 0.00 O +HETATM 73 C40 UNL 1 3.375 -3.235 0.974 1.00 0.00 C +HETATM 74 C41 UNL 1 3.072 -1.868 1.611 1.00 0.00 C +HETATM 75 O34 UNL 1 2.375 -2.038 2.848 1.00 0.00 O +HETATM 76 C42 UNL 1 6.516 -0.269 -0.175 1.00 0.00 C +HETATM 77 O35 UNL 1 5.962 -0.089 1.146 1.00 0.00 O +HETATM 78 C43 UNL 1 6.939 0.071 2.180 1.00 0.00 C +HETATM 79 C44 UNL 1 7.396 -1.296 2.723 1.00 0.00 C +HETATM 80 C45 UNL 1 8.053 -1.157 4.088 1.00 0.00 C +HETATM 81 O36 UNL 1 8.359 -1.871 1.836 1.00 0.00 O +HETATM 82 H1 UNL 1 7.624 1.928 -2.329 1.00 0.00 H +HETATM 83 H2 UNL 1 7.011 1.838 -0.156 1.00 0.00 H +HETATM 84 H3 UNL 1 5.347 2.537 -1.937 1.00 0.00 H +HETATM 85 H4 UNL 1 2.960 2.661 0.831 1.00 0.00 H +HETATM 86 H5 UNL 1 2.009 1.588 -1.312 1.00 0.00 H +HETATM 87 H6 UNL 1 3.433 3.789 -2.346 1.00 0.00 H +HETATM 88 H7 UNL 1 0.684 3.988 -1.774 1.00 0.00 H +HETATM 89 H8 UNL 1 -0.624 3.137 0.040 1.00 0.00 H +HETATM 90 H9 UNL 1 1.370 4.106 1.201 1.00 0.00 H +HETATM 91 H10 UNL 1 2.803 5.747 -0.969 1.00 0.00 H +HETATM 92 H11 UNL 1 2.454 6.888 1.239 1.00 0.00 H +HETATM 93 H12 UNL 1 3.303 5.550 2.042 1.00 0.00 H +HETATM 94 H13 UNL 1 4.525 6.933 -0.089 1.00 0.00 H +HETATM 95 H14 UNL 1 3.520 0.795 -2.384 1.00 0.00 H +HETATM 96 H15 UNL 1 6.159 -0.145 -3.522 1.00 0.00 H +HETATM 97 H16 UNL 1 4.554 -0.493 -4.106 1.00 0.00 H +HETATM 98 H17 UNL 1 4.247 1.641 -4.611 1.00 0.00 H +HETATM 99 H18 UNL 1 6.160 -1.638 -1.845 1.00 0.00 H +HETATM 100 H19 UNL 1 3.504 -2.593 -1.079 1.00 0.00 H +HETATM 101 H20 UNL 1 5.283 -4.931 -0.363 1.00 0.00 H +HETATM 102 H21 UNL 1 5.303 -5.214 -2.489 1.00 0.00 H +HETATM 103 H22 UNL 1 3.000 -5.947 -1.731 1.00 0.00 H +HETATM 104 H23 UNL 1 2.605 -6.673 0.580 1.00 0.00 H +HETATM 105 H24 UNL 1 1.652 -3.917 -1.162 1.00 0.00 H +HETATM 106 H25 UNL 1 -0.396 -3.909 -0.239 1.00 0.00 H +HETATM 107 H26 UNL 1 -0.264 -5.945 2.009 1.00 0.00 H +HETATM 108 H27 UNL 1 0.891 -4.058 2.031 1.00 0.00 H +HETATM 109 H28 UNL 1 -2.417 -4.399 2.784 1.00 0.00 H +HETATM 110 H29 UNL 1 -3.577 -6.406 1.886 1.00 0.00 H +HETATM 111 H30 UNL 1 -2.716 -3.406 0.464 1.00 0.00 H +HETATM 112 H31 UNL 1 -6.286 -4.220 0.479 1.00 0.00 H +HETATM 113 H32 UNL 1 -4.153 -3.154 -1.468 1.00 0.00 H +HETATM 114 H33 UNL 1 -4.424 -5.445 -1.291 1.00 0.00 H +HETATM 115 H34 UNL 1 -7.187 -3.451 -1.711 1.00 0.00 H +HETATM 116 H35 UNL 1 -5.761 -3.646 -3.533 1.00 0.00 H +HETATM 117 H36 UNL 1 -7.417 -1.099 -1.559 1.00 0.00 H +HETATM 118 H37 UNL 1 -6.853 0.875 -1.790 1.00 0.00 H +HETATM 119 H38 UNL 1 -3.869 1.454 -2.158 1.00 0.00 H +HETATM 120 H39 UNL 1 -5.086 0.283 -3.728 1.00 0.00 H +HETATM 121 H40 UNL 1 -6.401 3.184 -2.291 1.00 0.00 H +HETATM 122 H41 UNL 1 -4.739 3.348 -3.980 1.00 0.00 H +HETATM 123 H42 UNL 1 -5.733 4.241 -0.370 1.00 0.00 H +HETATM 124 H43 UNL 1 -4.383 5.300 0.891 1.00 0.00 H +HETATM 125 H44 UNL 1 -2.224 6.034 -1.064 1.00 0.00 H +HETATM 126 H45 UNL 1 -3.055 8.056 -0.607 1.00 0.00 H +HETATM 127 H46 UNL 1 -2.044 7.048 1.819 1.00 0.00 H +HETATM 128 H47 UNL 1 -0.261 7.476 -0.303 1.00 0.00 H +HETATM 129 H48 UNL 1 -0.108 5.695 2.127 1.00 0.00 H +HETATM 130 H49 UNL 1 -2.805 3.102 1.322 1.00 0.00 H +HETATM 131 H50 UNL 1 -3.915 4.225 3.160 1.00 0.00 H +HETATM 132 H51 UNL 1 -2.785 5.583 3.123 1.00 0.00 H +HETATM 133 H52 UNL 1 -2.292 3.987 4.687 1.00 0.00 H +HETATM 134 H53 UNL 1 -5.313 0.573 0.688 1.00 0.00 H +HETATM 135 H54 UNL 1 -7.849 0.831 0.447 1.00 0.00 H +HETATM 136 H55 UNL 1 -7.575 2.556 0.123 1.00 0.00 H +HETATM 137 H56 UNL 1 -6.616 1.169 2.421 1.00 0.00 H +HETATM 138 H57 UNL 1 -4.564 -1.688 0.669 1.00 0.00 H +HETATM 139 H58 UNL 1 -4.910 -2.788 2.906 1.00 0.00 H +HETATM 140 H59 UNL 1 -6.671 -2.722 2.636 1.00 0.00 H +HETATM 141 H60 UNL 1 -5.515 -0.951 3.818 1.00 0.00 H +HETATM 142 H61 UNL 1 -1.464 -6.785 -0.471 1.00 0.00 H +HETATM 143 H62 UNL 1 -2.146 -6.019 -2.775 1.00 0.00 H +HETATM 144 H63 UNL 1 -0.374 -6.087 -2.551 1.00 0.00 H +HETATM 145 H64 UNL 1 -1.219 -4.174 -3.579 1.00 0.00 H +HETATM 146 H65 UNL 1 3.972 -3.801 1.699 1.00 0.00 H +HETATM 147 H66 UNL 1 2.453 -1.248 0.952 1.00 0.00 H +HETATM 148 H67 UNL 1 3.989 -1.329 1.839 1.00 0.00 H +HETATM 149 H68 UNL 1 1.446 -2.228 2.615 1.00 0.00 H +HETATM 150 H69 UNL 1 7.509 -0.721 -0.099 1.00 0.00 H +HETATM 151 H70 UNL 1 7.782 0.676 1.819 1.00 0.00 H +HETATM 152 H71 UNL 1 6.437 0.632 2.975 1.00 0.00 H +HETATM 153 H72 UNL 1 6.539 -1.980 2.774 1.00 0.00 H +HETATM 154 H73 UNL 1 8.936 -0.510 4.031 1.00 0.00 H +HETATM 155 H74 UNL 1 8.397 -2.132 4.445 1.00 0.00 H +HETATM 156 H75 UNL 1 7.360 -0.736 4.827 1.00 0.00 H +HETATM 157 H76 UNL 1 8.485 -2.788 2.127 1.00 0.00 H +CONECT 1 2 82 +CONECT 2 3 76 83 +CONECT 3 4 16 84 +CONECT 4 5 +CONECT 5 6 15 85 +CONECT 6 7 8 86 +CONECT 7 87 +CONECT 8 9 10 88 +CONECT 9 89 +CONECT 10 11 12 90 +CONECT 11 55 +CONECT 12 13 15 91 +CONECT 13 14 92 93 +CONECT 14 94 +CONECT 16 17 19 95 +CONECT 17 18 96 97 +CONECT 18 98 +CONECT 19 20 +CONECT 20 21 76 99 +CONECT 21 22 +CONECT 22 23 73 100 +CONECT 23 24 25 101 +CONECT 24 102 +CONECT 25 26 27 103 +CONECT 26 104 +CONECT 27 28 72 105 +CONECT 28 29 +CONECT 29 30 69 106 +CONECT 30 31 32 107 +CONECT 31 108 +CONECT 32 33 34 109 +CONECT 33 110 +CONECT 34 35 68 111 +CONECT 35 36 +CONECT 36 37 65 112 +CONECT 37 38 39 113 +CONECT 38 114 +CONECT 39 40 41 115 +CONECT 40 116 +CONECT 41 42 64 117 +CONECT 42 43 +CONECT 43 44 61 118 +CONECT 44 45 46 119 +CONECT 45 120 +CONECT 46 47 48 121 +CONECT 47 122 +CONECT 48 49 60 123 +CONECT 49 50 +CONECT 50 51 57 124 +CONECT 51 52 53 125 +CONECT 52 126 +CONECT 53 54 55 127 +CONECT 54 128 +CONECT 55 56 129 +CONECT 56 57 +CONECT 57 58 130 +CONECT 58 59 131 132 +CONECT 59 133 +CONECT 60 61 +CONECT 61 62 134 +CONECT 62 63 135 136 +CONECT 63 137 +CONECT 64 65 +CONECT 65 66 138 +CONECT 66 67 139 140 +CONECT 67 141 +CONECT 68 69 +CONECT 69 70 142 +CONECT 70 71 143 144 +CONECT 71 145 +CONECT 72 73 +CONECT 73 74 146 +CONECT 74 75 147 148 +CONECT 75 149 +CONECT 76 77 150 +CONECT 77 78 +CONECT 78 79 151 152 +CONECT 79 80 81 153 +CONECT 80 154 155 156 +CONECT 81 157 +END diff --git a/structures_3d/AWDODIOBYTUSHB-OOCXMKMGSA-N.sdf b/structures_3d/AWDODIOBYTUSHB-OOCXMKMGSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2434b870d010cc42a75efa2c09a8d5da0ba42c3f --- /dev/null +++ b/structures_3d/AWDODIOBYTUSHB-OOCXMKMGSA-N.sdf @@ -0,0 +1,326 @@ + + RDKit 3D + +157164 0 0 0 0 0 0 0 0999 V2000 + 7.5424 1.0322 -1.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6063 1.1057 -0.8725 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2257 1.6163 -1.3519 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.4766 1.8994 -0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3944 2.8211 -0.1600 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3005 2.6415 -1.2290 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.7987 3.0664 -2.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0831 3.4996 -0.8763 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0566 2.5978 -0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3967 4.5684 0.2044 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4179 5.6214 0.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8054 5.1551 -0.0429 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2000 6.1030 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4565 6.7492 0.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8576 4.1804 -0.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5439 0.5073 -2.1751 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1447 0.2585 -3.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1696 1.4538 -4.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3980 -0.6744 -1.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6221 -1.2682 -0.9646 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.3736 -2.4101 -0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1443 -3.0999 -0.3503 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4272 -4.5062 -0.9004 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.8174 -4.3959 -2.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1931 -5.4182 -0.7897 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4673 -6.4470 0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9295 -4.6290 -0.3760 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8667 -5.5788 -0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4103 -4.9668 0.0649 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7113 -5.0372 1.5808 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0622 -3.9333 2.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2096 -4.9956 1.8856 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6424 -6.3390 2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0108 -4.4351 0.6904 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.3908 -4.4970 1.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3231 -3.7095 0.3163 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.1118 -3.6295 -1.2084 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.0862 -4.9350 -1.8026 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2714 -2.8627 -1.8491 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.0599 -2.7546 -3.2617 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4680 -1.4930 -1.1781 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.4148 -0.5803 -1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8306 0.8010 -1.4031 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.9412 1.6258 -2.3360 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.2016 1.2543 -3.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3153 3.0884 -2.1512 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.7334 3.9062 -3.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9649 3.5378 -0.7114 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6937 4.2005 -0.7319 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4292 4.9954 0.4371 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6711 6.2348 -0.0765 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.6016 7.3095 -0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5832 6.7006 0.8881 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9041 7.8438 0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5992 5.5434 1.1586 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1979 4.2571 1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5915 4.1698 1.4381 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8912 4.5183 2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0064 3.8159 3.7781 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8684 2.4524 0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7592 1.3369 0.0438 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.1533 1.6631 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1045 1.9200 2.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6002 -1.6279 0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4707 -2.2730 0.8628 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.7129 -2.2545 2.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7478 -0.9036 2.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8445 -5.2751 -0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5022 -5.7143 -0.7162 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2937 -5.5852 -2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2141 -4.2053 -2.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1227 -3.9422 0.8544 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3755 -3.2350 0.9744 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0724 -1.8676 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3753 -2.0376 2.8481 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5159 -0.2689 -0.1746 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.9619 -0.0886 1.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9393 0.0710 2.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3964 -1.2956 2.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0533 -1.1574 4.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3585 -1.8712 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6243 1.9281 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0109 1.8385 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3470 2.5367 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9596 2.6615 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0094 1.5880 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4334 3.7887 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6839 3.9884 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6236 3.1367 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3702 4.1058 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8025 5.7466 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4538 6.8884 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3034 5.5498 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5252 6.9334 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5202 0.7955 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1588 -0.1449 -3.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5541 -0.4931 -4.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2473 1.6410 -4.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1600 -1.6380 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5041 -2.5931 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2827 -4.9314 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3029 -5.2140 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9995 -5.9469 -1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6053 -6.6733 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6522 -3.9170 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3958 -3.9093 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2644 -5.9446 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8909 -4.0577 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4169 -4.3989 2.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5766 -6.4064 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7158 -3.4060 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2855 -4.2199 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1534 -3.1542 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4235 -5.4448 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1872 -3.4509 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7605 -3.6461 -3.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4168 -1.0990 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8535 0.8747 -1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8691 1.4540 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0862 0.2826 -3.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4014 3.1838 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7388 3.3477 -3.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7331 4.2406 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3831 5.3001 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2242 6.0342 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0550 8.0555 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0444 7.0477 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2612 7.4764 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1080 5.6955 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8048 3.1017 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9148 4.2248 3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7850 5.5826 3.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2922 3.9869 4.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3131 0.5731 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8486 0.8308 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5746 2.5558 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6161 1.1693 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5643 -1.6882 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9097 -2.7883 2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6712 -2.7216 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5153 -0.9508 3.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4643 -6.7846 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1457 -6.0189 -2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3745 -6.0866 -2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2194 -4.1738 -3.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9722 -3.8013 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4531 -1.2483 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9886 -1.3288 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4460 -2.2282 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5089 -0.7212 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7816 0.6759 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4368 0.6317 2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5389 -1.9803 2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9358 -0.5098 4.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3966 -2.1324 4.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3601 -0.7359 4.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4853 -2.7878 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 12 15 1 0 + 3 16 1 0 + 16 17 1 0 + 17 18 1 0 + 16 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 23 25 1 0 + 25 26 1 0 + 25 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 30 32 1 0 + 32 33 1 0 + 32 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 37 39 1 0 + 39 40 1 0 + 39 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 44 46 1 0 + 46 47 1 0 + 46 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 51 53 1 0 + 53 54 1 0 + 53 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 48 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 41 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 34 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 27 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 20 76 1 0 + 76 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 1 0 + 79 81 1 0 + 76 2 1 0 + 15 5 1 0 + 55 11 1 0 + 73 22 1 0 + 69 29 1 0 + 65 36 1 0 + 61 43 1 0 + 57 50 1 0 + 1 82 1 0 + 2 83 1 1 + 3 84 1 6 + 5 85 1 1 + 6 86 1 6 + 7 87 1 0 + 8 88 1 6 + 9 89 1 0 + 10 90 1 1 + 12 91 1 6 + 13 92 1 0 + 13 93 1 0 + 14 94 1 0 + 16 95 1 6 + 17 96 1 0 + 17 97 1 0 + 18 98 1 0 + 20 99 1 6 + 22100 1 6 + 23101 1 1 + 24102 1 0 + 25103 1 6 + 26104 1 0 + 27105 1 6 + 29106 1 6 + 30107 1 1 + 31108 1 0 + 32109 1 1 + 33110 1 0 + 34111 1 6 + 36112 1 6 + 37113 1 1 + 38114 1 0 + 39115 1 6 + 40116 1 0 + 41117 1 6 + 43118 1 6 + 44119 1 1 + 45120 1 0 + 46121 1 1 + 47122 1 0 + 48123 1 1 + 50124 1 1 + 51125 1 6 + 52126 1 0 + 53127 1 1 + 54128 1 0 + 55129 1 1 + 57130 1 1 + 58131 1 0 + 58132 1 0 + 59133 1 0 + 61134 1 1 + 62135 1 0 + 62136 1 0 + 63137 1 0 + 65138 1 1 + 66139 1 0 + 66140 1 0 + 67141 1 0 + 69142 1 1 + 70143 1 0 + 70144 1 0 + 71145 1 0 + 73146 1 1 + 74147 1 0 + 74148 1 0 + 75149 1 0 + 76150 1 1 + 78151 1 0 + 78152 1 0 + 79153 1 0 + 80154 1 0 + 80155 1 0 + 80156 1 0 + 81157 1 0 +M END diff --git a/structures_3d/AWDODIOBYTUSHB-OOCXMKMGSA-N.xyz b/structures_3d/AWDODIOBYTUSHB-OOCXMKMGSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f561eda2e343ecfaf3d50d2940517ff1d10a136a --- /dev/null +++ b/structures_3d/AWDODIOBYTUSHB-OOCXMKMGSA-N.xyz @@ -0,0 +1,159 @@ +157 + +O 7.542439 1.032161 -1.952977 +C 6.606294 1.105713 -0.872455 +C 5.225735 1.616306 -1.351948 +O 4.476646 1.899354 -0.161371 +C 3.394379 2.821106 -0.159953 +C 2.300521 2.641547 -1.229013 +O 2.798697 3.066409 -2.516898 +C 1.083067 3.499627 -0.876337 +O 0.056564 2.597751 -0.421793 +C 1.396704 4.568350 0.204363 +O 0.417857 5.621390 0.129677 +C 2.805375 5.155150 -0.042919 +C 3.200015 6.103026 1.101840 +O 4.456538 6.749190 0.863575 +O 3.857567 4.180358 -0.217729 +C 4.543896 0.507253 -2.175111 +C 5.144730 0.258469 -3.565523 +O 5.169569 1.453750 -4.334046 +O 4.397995 -0.674379 -1.388397 +C 5.622105 -1.268167 -0.964602 +O 5.373593 -2.410077 -0.120727 +C 4.144334 -3.099863 -0.350290 +C 4.427188 -4.506212 -0.900370 +O 4.817367 -4.395949 -2.279321 +C 3.193126 -5.418188 -0.789724 +O 3.467311 -6.447013 0.184628 +C 1.929456 -4.629030 -0.376018 +O 0.866723 -5.578754 -0.206625 +C -0.410282 -4.966761 0.064888 +C -0.711304 -5.037243 1.580769 +O -0.062170 -3.933340 2.234406 +C -2.209561 -4.995609 1.885641 +O -2.642415 -6.339029 2.182459 +C -3.010819 -4.435062 0.690375 +O -4.390831 -4.497024 1.063040 +C -5.323144 -3.709503 0.316272 +C -5.111833 -3.629520 -1.208445 +O -5.086166 -4.934991 -1.802602 +C -6.271446 -2.862679 -1.849092 +O -6.059898 -2.754577 -3.261656 +C -6.468002 -1.492964 -1.178078 +O -5.414774 -0.580271 -1.506640 +C -5.830624 0.800985 -1.403057 +C -4.941153 1.625752 -2.336019 +O -5.201571 1.254265 -3.698518 +C -5.315312 3.088373 -2.151203 +O -4.733430 3.906248 -3.176732 +C -4.964942 3.537831 -0.711443 +O -3.693653 4.200462 -0.731949 +C -3.429218 4.995426 0.437149 +C -2.671133 6.234761 -0.076541 +O -3.601581 7.309532 -0.285958 +C -1.583169 6.700638 0.888081 +O -0.904105 7.843792 0.335554 +C -0.599243 5.543424 1.158552 +O -1.197879 4.257072 1.116342 +C -2.591474 4.169783 1.438087 +C -2.891161 4.518307 2.905934 +O -2.006420 3.815853 3.778055 +O -4.868409 2.452388 0.208373 +C -5.759239 1.336895 0.043814 +C -7.153278 1.663117 0.609129 +O -7.104548 1.920016 2.015779 +O -6.600232 -1.627913 0.238998 +C -5.470719 -2.273043 0.862768 +C -5.712892 -2.254508 2.385154 +O -5.747793 -0.903612 2.868913 +O -2.844468 -5.275085 -0.448105 +C -1.502210 -5.714253 -0.716248 +C -1.293672 -5.585223 -2.236731 +O -1.214132 -4.205338 -2.603025 +O 2.122654 -3.942163 0.854381 +C 3.375469 -3.235011 0.974415 +C 3.072355 -1.867582 1.610908 +O 2.375287 -2.037569 2.848142 +C 6.515947 -0.268875 -0.174600 +O 5.961912 -0.088575 1.146072 +C 6.939299 0.071041 2.180315 +C 7.396367 -1.295564 2.723456 +C 8.053273 -1.157355 4.087998 +O 8.358514 -1.871157 1.836333 +H 7.624283 1.928124 -2.328673 +H 7.010930 1.838459 -0.155987 +H 5.346954 2.536668 -1.937380 +H 2.959570 2.661463 0.831472 +H 2.009353 1.587953 -1.312019 +H 3.433392 3.788734 -2.346396 +H 0.683881 3.988419 -1.774358 +H -0.623649 3.136725 0.040292 +H 1.370227 4.105793 1.201275 +H 2.802520 5.746563 -0.969415 +H 2.453766 6.888368 1.238798 +H 3.303442 5.549824 2.041861 +H 4.525154 6.933441 -0.088544 +H 3.520153 0.795452 -2.384395 +H 6.158832 -0.144853 -3.522056 +H 4.554074 -0.493069 -4.105772 +H 4.247326 1.640988 -4.610897 +H 6.160010 -1.638013 -1.845214 +H 3.504067 -2.593092 -1.079226 +H 5.282689 -4.931386 -0.363293 +H 5.302945 -5.214033 -2.488922 +H 2.999534 -5.946942 -1.731105 +H 2.605277 -6.673286 0.579842 +H 1.652203 -3.916970 -1.161526 +H -0.395752 -3.909340 -0.239278 +H -0.264421 -5.944575 2.008682 +H 0.890901 -4.057716 2.030914 +H -2.416889 -4.398897 2.784106 +H -3.576589 -6.406446 1.885609 +H -2.715785 -3.405957 0.463759 +H -6.285513 -4.219924 0.479019 +H -4.153399 -3.154233 -1.467761 +H -4.423529 -5.444788 -1.290561 +H -7.187178 -3.450870 -1.710993 +H -5.760533 -3.646055 -3.532717 +H -7.416844 -1.099025 -1.558867 +H -6.853460 0.874688 -1.790310 +H -3.869089 1.453985 -2.157555 +H -5.086162 0.282610 -3.727949 +H -6.401380 3.183798 -2.291186 +H -4.738835 3.347739 -3.980293 +H -5.733087 4.240647 -0.370096 +H -4.383150 5.300059 0.890569 +H -2.224182 6.034193 -1.064011 +H -3.055033 8.055520 -0.607039 +H -2.044436 7.047688 1.818578 +H -0.261216 7.476390 -0.303076 +H -0.108007 5.695455 2.126874 +H -2.804812 3.101681 1.321879 +H -3.914846 4.224827 3.159781 +H -2.785035 5.582590 3.123013 +H -2.292162 3.986872 4.686927 +H -5.313091 0.573074 0.688204 +H -7.848578 0.830823 0.447255 +H -7.574617 2.555807 0.123132 +H -6.616108 1.169265 2.421389 +H -4.564259 -1.688213 0.669129 +H -4.909707 -2.788271 2.906097 +H -6.671222 -2.721559 2.636315 +H -5.515338 -0.950783 3.818392 +H -1.464324 -6.784639 -0.470527 +H -2.145728 -6.018918 -2.774637 +H -0.374482 -6.086578 -2.550772 +H -1.219408 -4.173774 -3.578678 +H 3.972213 -3.801296 1.698848 +H 2.453051 -1.248271 0.951709 +H 3.988590 -1.328808 1.839364 +H 1.445985 -2.228190 2.614991 +H 7.508851 -0.721210 -0.098599 +H 7.781638 0.675881 1.818945 +H 6.436826 0.631745 2.975077 +H 6.538885 -1.980272 2.774002 +H 8.935816 -0.509836 4.031147 +H 8.396582 -2.132365 4.445304 +H 7.360058 -0.735889 4.826901 +H 8.485292 -2.787811 2.126789 diff --git a/structures_3d/AWJUIBRHMBBTKR-UHFFFAOYSA-N.pdb b/structures_3d/AWJUIBRHMBBTKR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ea74b2eaeba227eaa1f3dc41138dd3194dc592fc --- /dev/null +++ b/structures_3d/AWJUIBRHMBBTKR-UHFFFAOYSA-N.pdb @@ -0,0 +1,28 @@ +HETATM 1 C1 UNL 1 -2.152 -0.879 0.047 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.310 0.505 0.078 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.189 1.335 0.060 1.00 0.00 C +HETATM 4 C4 UNL 1 0.104 0.784 0.012 1.00 0.00 C +HETATM 5 C5 UNL 1 1.263 1.564 -0.007 1.00 0.00 C +HETATM 6 N1 UNL 1 2.522 1.070 -0.054 1.00 0.00 N +HETATM 7 C6 UNL 1 2.639 -0.273 -0.083 1.00 0.00 C +HETATM 8 C7 UNL 1 1.561 -1.145 -0.068 1.00 0.00 C +HETATM 9 C8 UNL 1 0.266 -0.615 -0.020 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.873 -1.437 -0.002 1.00 0.00 C +HETATM 11 H1 UNL 1 -3.026 -1.526 0.060 1.00 0.00 H +HETATM 12 H2 UNL 1 -3.307 0.938 0.115 1.00 0.00 H +HETATM 13 H3 UNL 1 -1.327 2.414 0.085 1.00 0.00 H +HETATM 14 H4 UNL 1 1.208 2.649 0.015 1.00 0.00 H +HETATM 15 H5 UNL 1 3.658 -0.648 -0.120 1.00 0.00 H +HETATM 16 H6 UNL 1 1.734 -2.216 -0.093 1.00 0.00 H +HETATM 17 H7 UNL 1 -0.772 -2.520 -0.025 1.00 0.00 H +CONECT 1 2 10 10 11 +CONECT 2 3 3 12 +CONECT 3 4 13 +CONECT 4 5 5 9 +CONECT 5 6 14 +CONECT 6 7 7 +CONECT 7 8 15 +CONECT 8 9 9 16 +CONECT 9 10 +CONECT 10 17 +END diff --git a/structures_3d/AWJUIBRHMBBTKR-UHFFFAOYSA-N.sdf b/structures_3d/AWJUIBRHMBBTKR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2000b011b540d83dc0ab195758e6560ce36d6222 --- /dev/null +++ b/structures_3d/AWJUIBRHMBBTKR-UHFFFAOYSA-N.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + -2.1523 -0.8787 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3104 0.5049 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1891 1.3351 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1038 0.7837 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2627 1.5642 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5221 1.0698 -0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6391 -0.2734 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5614 -1.1452 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2664 -0.6154 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8729 -1.4370 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0259 -1.5257 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3069 0.9377 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3275 2.4137 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2085 2.6495 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6583 -0.6477 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7345 -2.2156 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7717 -2.5198 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 1 2 0 + 9 4 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 5 14 1 0 + 7 15 1 0 + 8 16 1 0 + 10 17 1 0 +M END diff --git a/structures_3d/AWJUIBRHMBBTKR-UHFFFAOYSA-N.xyz b/structures_3d/AWJUIBRHMBBTKR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..229cb1f5a305a1e8afe69146c42523613100d7cb --- /dev/null +++ b/structures_3d/AWJUIBRHMBBTKR-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C -2.152292 -0.878731 0.046558 +C -2.310396 0.504869 0.077606 +C -1.189142 1.335142 0.060456 +C 0.103753 0.783728 0.011900 +C 1.262663 1.564152 -0.007306 +N 2.522128 1.069835 -0.053792 +C 2.639145 -0.273436 -0.082863 +C 1.561427 -1.145185 -0.067786 +C 0.266389 -0.615386 -0.019578 +C -0.872941 -1.437015 -0.001734 +H -3.025916 -1.525704 0.059917 +H -3.306915 0.937678 0.115182 +H -1.327478 2.413652 0.085101 +H 1.208485 2.649479 0.014997 +H 3.658348 -0.647660 -0.119990 +H 1.734487 -2.215595 -0.093296 +H -0.771744 -2.519823 -0.025374 diff --git a/structures_3d/AWMVMTVKBNGEAK-UHFFFAOYSA-N.pdb b/structures_3d/AWMVMTVKBNGEAK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f04c80701b181d7571c1acfbb45b585734c66b7d --- /dev/null +++ b/structures_3d/AWMVMTVKBNGEAK-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 2.708 0.133 -0.607 1.00 0.00 C +HETATM 2 C2 UNL 1 1.737 0.260 0.544 1.00 0.00 C +HETATM 3 O1 UNL 1 2.591 -0.889 0.385 1.00 0.00 O +HETATM 4 C3 UNL 1 0.262 0.081 0.302 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.422 -1.062 0.746 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.794 -1.220 0.531 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.512 -0.231 -0.134 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.860 0.914 -0.582 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.488 1.066 -0.363 1.00 0.00 C +HETATM 10 H1 UNL 1 2.326 -0.087 -1.596 1.00 0.00 H +HETATM 11 H2 UNL 1 3.601 0.745 -0.593 1.00 0.00 H +HETATM 12 H3 UNL 1 2.009 0.945 1.342 1.00 0.00 H +HETATM 13 H4 UNL 1 0.128 -1.845 1.266 1.00 0.00 H +HETATM 14 H5 UNL 1 -2.297 -2.117 0.882 1.00 0.00 H +HETATM 15 H6 UNL 1 -3.579 -0.353 -0.303 1.00 0.00 H +HETATM 16 H7 UNL 1 -2.416 1.690 -1.100 1.00 0.00 H +HETATM 17 H8 UNL 1 0.006 1.969 -0.718 1.00 0.00 H +CONECT 1 2 3 10 11 +CONECT 2 3 4 12 +CONECT 4 5 5 9 +CONECT 5 6 13 +CONECT 6 7 7 14 +CONECT 7 8 15 +CONECT 8 9 9 16 +CONECT 9 17 +END diff --git a/structures_3d/AWMVMTVKBNGEAK-UHFFFAOYSA-N.sdf b/structures_3d/AWMVMTVKBNGEAK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..364e9c185e924572aff159b9cd911218571a3744 --- /dev/null +++ b/structures_3d/AWMVMTVKBNGEAK-UHFFFAOYSA-N.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 2.7080 0.1334 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7374 0.2602 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5907 -0.8893 0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2622 0.0814 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4225 -1.0618 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7939 -1.2204 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5122 -0.2311 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8595 0.9140 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4876 1.0664 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3263 -0.0871 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6011 0.7447 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0092 0.9451 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1276 -1.8446 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2970 -2.1173 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5788 -0.3527 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4165 1.6898 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0055 1.9692 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 3 1 1 0 + 9 4 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 5 13 1 0 + 6 14 1 0 + 7 15 1 0 + 8 16 1 0 + 9 17 1 0 +M END diff --git a/structures_3d/AWMVMTVKBNGEAK-UHFFFAOYSA-N.xyz b/structures_3d/AWMVMTVKBNGEAK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b9f5dda21ce1a29121bef43a6bf19b5dc6bd2b07 --- /dev/null +++ b/structures_3d/AWMVMTVKBNGEAK-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C 2.707973 0.133436 -0.607129 +C 1.737364 0.260183 0.543899 +O 2.590729 -0.889251 0.385319 +C 0.262215 0.081390 0.301813 +C -0.422484 -1.061804 0.746228 +C -1.793885 -1.220436 0.530586 +C -2.512208 -0.231125 -0.134453 +C -1.859533 0.913965 -0.581813 +C -0.487552 1.066448 -0.363335 +H 2.326250 -0.087097 -1.596223 +H 3.601081 0.744735 -0.592968 +H 2.009231 0.945109 1.341759 +H 0.127559 -1.844558 1.265918 +H -2.297042 -2.117273 0.882171 +H -3.578768 -0.352715 -0.303434 +H -2.416456 1.689839 -1.100477 +H 0.005528 1.969154 -0.717861 diff --git a/structures_3d/AXOIZCJOOAYSMI-UHFFFAOYSA-N.pdb b/structures_3d/AXOIZCJOOAYSMI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..94feb5d27bd7f412612ffdabcdfe73d5b8b0122a --- /dev/null +++ b/structures_3d/AXOIZCJOOAYSMI-UHFFFAOYSA-N.pdb @@ -0,0 +1,69 @@ +HETATM 1 C1 UNL 1 7.088 0.968 0.127 1.00 0.00 C +HETATM 2 N1 UNL 1 6.158 -0.237 0.104 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 5.866 -0.698 1.533 1.00 0.00 C +HETATM 4 C3 UNL 1 6.871 -1.383 -0.623 1.00 0.00 C +HETATM 5 C4 UNL 1 4.846 0.063 -0.650 1.00 0.00 C +HETATM 6 C5 UNL 1 4.078 1.294 -0.137 1.00 0.00 C +HETATM 7 O1 UNL 1 2.694 1.256 -0.536 1.00 0.00 O +HETATM 8 C6 UNL 1 1.907 0.434 0.215 1.00 0.00 C +HETATM 9 O2 UNL 1 2.339 -0.322 1.074 1.00 0.00 O +HETATM 10 C7 UNL 1 0.462 0.573 -0.190 1.00 0.00 C +HETATM 11 C8 UNL 1 -0.466 -0.073 0.834 1.00 0.00 C +HETATM 12 C9 UNL 1 -1.913 0.209 0.517 1.00 0.00 C +HETATM 13 O3 UNL 1 -2.342 0.639 -0.545 1.00 0.00 O +HETATM 14 O4 UNL 1 -2.705 -0.113 1.579 1.00 0.00 O +HETATM 15 C10 UNL 1 -4.093 0.241 1.424 1.00 0.00 C +HETATM 16 C11 UNL 1 -4.838 -0.774 0.540 1.00 0.00 C +HETATM 17 N2 UNL 1 -6.153 -0.249 -0.074 1.00 0.00 N1+ +HETATM 18 C12 UNL 1 -5.869 0.833 -1.115 1.00 0.00 C +HETATM 19 C13 UNL 1 -7.100 0.289 0.990 1.00 0.00 C +HETATM 20 C14 UNL 1 -6.843 -1.418 -0.786 1.00 0.00 C +HETATM 21 H1 UNL 1 8.032 0.668 0.590 1.00 0.00 H +HETATM 22 H2 UNL 1 6.621 1.763 0.715 1.00 0.00 H +HETATM 23 H3 UNL 1 7.252 1.296 -0.904 1.00 0.00 H +HETATM 24 H4 UNL 1 5.169 -1.541 1.489 1.00 0.00 H +HETATM 25 H5 UNL 1 6.809 -1.006 1.993 1.00 0.00 H +HETATM 26 H6 UNL 1 5.435 0.133 2.095 1.00 0.00 H +HETATM 27 H7 UNL 1 7.096 -1.056 -1.643 1.00 0.00 H +HETATM 28 H8 UNL 1 6.207 -2.251 -0.635 1.00 0.00 H +HETATM 29 H9 UNL 1 7.795 -1.615 -0.085 1.00 0.00 H +HETATM 30 H10 UNL 1 5.109 0.218 -1.704 1.00 0.00 H +HETATM 31 H11 UNL 1 4.239 -0.848 -0.604 1.00 0.00 H +HETATM 32 H12 UNL 1 4.132 1.417 0.949 1.00 0.00 H +HETATM 33 H13 UNL 1 4.507 2.202 -0.574 1.00 0.00 H +HETATM 34 H14 UNL 1 0.330 0.110 -1.174 1.00 0.00 H +HETATM 35 H15 UNL 1 0.229 1.642 -0.274 1.00 0.00 H +HETATM 36 H16 UNL 1 -0.248 0.327 1.831 1.00 0.00 H +HETATM 37 H17 UNL 1 -0.319 -1.158 0.854 1.00 0.00 H +HETATM 38 H18 UNL 1 -4.158 1.269 1.054 1.00 0.00 H +HETATM 39 H19 UNL 1 -4.531 0.244 2.428 1.00 0.00 H +HETATM 40 H20 UNL 1 -4.219 -1.125 -0.293 1.00 0.00 H +HETATM 41 H21 UNL 1 -5.093 -1.655 1.142 1.00 0.00 H +HETATM 42 H22 UNL 1 -5.455 1.711 -0.614 1.00 0.00 H +HETATM 43 H23 UNL 1 -5.160 0.433 -1.846 1.00 0.00 H +HETATM 44 H24 UNL 1 -6.812 1.097 -1.603 1.00 0.00 H +HETATM 45 H25 UNL 1 -8.045 0.558 0.509 1.00 0.00 H +HETATM 46 H26 UNL 1 -7.259 -0.494 1.738 1.00 0.00 H +HETATM 47 H27 UNL 1 -6.650 1.174 1.448 1.00 0.00 H +HETATM 48 H28 UNL 1 -7.063 -2.192 -0.045 1.00 0.00 H +HETATM 49 H29 UNL 1 -6.166 -1.802 -1.555 1.00 0.00 H +HETATM 50 H30 UNL 1 -7.769 -1.051 -1.240 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 4 5 +CONECT 3 24 25 26 +CONECT 4 27 28 29 +CONECT 5 6 30 31 +CONECT 6 7 32 33 +CONECT 7 8 +CONECT 8 9 9 10 +CONECT 10 11 34 35 +CONECT 11 12 36 37 +CONECT 12 13 13 14 +CONECT 14 15 +CONECT 15 16 38 39 +CONECT 16 17 40 41 +CONECT 17 18 19 20 +CONECT 18 42 43 44 +CONECT 19 45 46 47 +CONECT 20 48 49 50 +END diff --git a/structures_3d/AXOIZCJOOAYSMI-UHFFFAOYSA-N.sdf b/structures_3d/AXOIZCJOOAYSMI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..54f35885e618afb7f957827c91519217d2988acb --- /dev/null +++ b/structures_3d/AXOIZCJOOAYSMI-UHFFFAOYSA-N.sdf @@ -0,0 +1,105 @@ + + RDKit 3D + + 50 49 0 0 0 0 0 0 0 0999 V2000 + 7.0877 0.9683 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1577 -0.2374 0.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8657 -0.6984 1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8715 -1.3826 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8460 0.0629 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0780 1.2939 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6943 1.2564 -0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9066 0.4340 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3390 -0.3221 1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4617 0.5734 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4663 -0.0726 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9125 0.2087 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3417 0.6387 -0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7053 -0.1129 1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0929 0.2411 1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8384 -0.7736 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1530 -0.2494 -0.0735 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8685 0.8333 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1002 0.2890 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8433 -1.4182 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0324 0.6684 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6206 1.7628 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2518 1.2958 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1691 -1.5405 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8094 -1.0061 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4353 0.1328 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0964 -1.0561 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2065 -2.2512 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7951 -1.6146 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1085 0.2177 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2386 -0.8479 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1316 1.4172 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5074 2.2020 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3303 0.1096 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2287 1.6416 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2478 0.3273 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3195 -1.1580 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1581 1.2691 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5314 0.2438 2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2186 -1.1252 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0928 -1.6549 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4554 1.7112 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1599 0.4332 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8123 1.0967 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0451 0.5582 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2589 -0.4936 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6502 1.1740 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0628 -2.1924 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1661 -1.8021 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7689 -1.0513 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 1 0 + 17 20 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 3 24 1 0 + 3 25 1 0 + 3 26 1 0 + 4 27 1 0 + 4 28 1 0 + 4 29 1 0 + 5 30 1 0 + 5 31 1 0 + 6 32 1 0 + 6 33 1 0 + 10 34 1 0 + 10 35 1 0 + 11 36 1 0 + 11 37 1 0 + 15 38 1 0 + 15 39 1 0 + 16 40 1 0 + 16 41 1 0 + 18 42 1 0 + 18 43 1 0 + 18 44 1 0 + 19 45 1 0 + 19 46 1 0 + 19 47 1 0 + 20 48 1 0 + 20 49 1 0 + 20 50 1 0 +M CHG 2 2 1 17 1 +M END diff --git a/structures_3d/AXOIZCJOOAYSMI-UHFFFAOYSA-N.xyz b/structures_3d/AXOIZCJOOAYSMI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8020fc12814a784af9d9d41090c6aacce7525042 --- /dev/null +++ b/structures_3d/AXOIZCJOOAYSMI-UHFFFAOYSA-N.xyz @@ -0,0 +1,52 @@ +50 + +C 7.087679 0.968317 0.126801 +N 6.157668 -0.237393 0.104092 +C 5.865675 -0.698393 1.532655 +C 6.871453 -1.382552 -0.623382 +C 4.845997 0.062893 -0.649753 +C 4.077998 1.293902 -0.137169 +O 2.694301 1.256374 -0.535642 +C 1.906557 0.433986 0.215273 +O 2.339001 -0.322087 1.073929 +C 0.461711 0.573448 -0.190142 +C -0.466281 -0.072612 0.833882 +C -1.912533 0.208677 0.516674 +O -2.341700 0.638692 -0.544853 +O -2.705290 -0.112907 1.579143 +C -4.092912 0.241143 1.424286 +C -4.838408 -0.773567 0.539673 +N -6.153010 -0.249418 -0.073537 +C -5.868533 0.833298 -1.115329 +C -7.100192 0.289034 0.990458 +C -6.843335 -1.418236 -0.785893 +H 8.032436 0.668430 0.590111 +H 6.620609 1.762848 0.714563 +H 7.251812 1.295761 -0.903796 +H 5.169136 -1.540518 1.489324 +H 6.809380 -1.006148 1.993292 +H 5.435345 0.132834 2.095164 +H 7.096416 -1.056053 -1.643020 +H 6.206509 -2.251239 -0.635194 +H 7.795128 -1.614625 -0.084817 +H 5.108521 0.217748 -1.703830 +H 4.238558 -0.847928 -0.603833 +H 4.131625 1.417158 0.949014 +H 4.507386 2.201969 -0.574477 +H 0.330288 0.109609 -1.173804 +H 0.228679 1.641569 -0.274486 +H -0.247817 0.327255 1.831213 +H -0.319500 -1.157992 0.854029 +H -4.158059 1.269126 1.054340 +H -4.531398 0.243838 2.428243 +H -4.218636 -1.125230 -0.292730 +H -5.092767 -1.654902 1.141773 +H -5.455392 1.711210 -0.614244 +H -5.159871 0.433248 -1.846069 +H -6.812263 1.096734 -1.602611 +H -8.045081 0.558196 0.508918 +H -7.258870 -0.493637 1.737820 +H -6.650200 1.174041 1.447809 +H -7.062824 -2.192445 -0.044733 +H -6.166090 -1.802114 -1.554594 +H -7.768907 -1.051342 -1.239540 diff --git a/structures_3d/AXXUSTFZAJVTMK-UHFFFAOYSA-M.pdb b/structures_3d/AXXUSTFZAJVTMK-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..28726186a51d3cdd2ce7a4fc1b3165b053804202 --- /dev/null +++ b/structures_3d/AXXUSTFZAJVTMK-UHFFFAOYSA-M.pdb @@ -0,0 +1,54 @@ +HETATM 1 C1 UNL 1 0.033 1.856 1.410 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.723 0.657 2.012 1.00 0.00 C +HETATM 3 C3 UNL 1 0.278 -0.270 2.717 1.00 0.00 C +HETATM 4 C4 UNL 1 1.328 -0.766 1.711 1.00 0.00 C +HETATM 5 C5 UNL 1 2.079 0.436 1.121 1.00 0.00 C +HETATM 6 C6 UNL 1 1.091 1.369 0.404 1.00 0.00 C +HETATM 7 C7 UNL 1 0.395 0.598 -0.732 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.393 -0.608 -0.161 1.00 0.00 C +HETATM 9 C9 UNL 1 -1.427 -0.117 0.883 1.00 0.00 C +HETATM 10 C10 UNL 1 0.619 -1.527 0.575 1.00 0.00 C +HETATM 11 N1 UNL 1 -1.124 -1.314 -1.298 1.00 0.00 N1+ +HETATM 12 C11 UNL 1 -2.044 -0.623 -2.030 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.740 -1.215 -3.077 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.501 -2.541 -3.394 1.00 0.00 C +HETATM 15 C14 UNL 1 -1.568 -3.247 -2.653 1.00 0.00 C +HETATM 16 C15 UNL 1 -0.892 -2.617 -1.611 1.00 0.00 C +HETATM 17 BR1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 BR1- +HETATM 18 H1 UNL 1 -0.673 2.532 0.913 1.00 0.00 H +HETATM 19 H2 UNL 1 0.516 2.432 2.209 1.00 0.00 H +HETATM 20 H3 UNL 1 -1.466 1.014 2.734 1.00 0.00 H +HETATM 21 H4 UNL 1 -0.249 -1.123 3.162 1.00 0.00 H +HETATM 22 H5 UNL 1 0.770 0.264 3.539 1.00 0.00 H +HETATM 23 H6 UNL 1 2.036 -1.433 2.216 1.00 0.00 H +HETATM 24 H7 UNL 1 2.599 0.981 1.918 1.00 0.00 H +HETATM 25 H8 UNL 1 2.847 0.091 0.418 1.00 0.00 H +HETATM 26 H9 UNL 1 1.630 2.228 -0.011 1.00 0.00 H +HETATM 27 H10 UNL 1 1.136 0.249 -1.463 1.00 0.00 H +HETATM 28 H11 UNL 1 -0.263 1.290 -1.268 1.00 0.00 H +HETATM 29 H12 UNL 1 -2.177 0.540 0.428 1.00 0.00 H +HETATM 30 H13 UNL 1 -1.978 -0.971 1.297 1.00 0.00 H +HETATM 31 H14 UNL 1 1.378 -1.901 -0.123 1.00 0.00 H +HETATM 32 H15 UNL 1 0.108 -2.399 1.003 1.00 0.00 H +HETATM 33 H16 UNL 1 -2.227 0.417 -1.776 1.00 0.00 H +HETATM 34 H17 UNL 1 -3.469 -0.640 -3.645 1.00 0.00 H +HETATM 35 H18 UNL 1 -3.037 -3.021 -4.211 1.00 0.00 H +HETATM 36 H19 UNL 1 -1.364 -4.291 -2.885 1.00 0.00 H +HETATM 37 H20 UNL 1 -0.164 -3.182 -1.040 1.00 0.00 H +CONECT 1 2 6 18 19 +CONECT 2 3 9 20 +CONECT 3 4 21 22 +CONECT 4 5 10 23 +CONECT 5 6 24 25 +CONECT 6 7 26 +CONECT 7 8 27 28 +CONECT 8 9 10 11 +CONECT 9 29 30 +CONECT 10 31 32 +CONECT 11 12 12 16 +CONECT 12 13 33 +CONECT 13 14 14 34 +CONECT 14 15 35 +CONECT 15 16 16 36 +CONECT 16 37 +END diff --git a/structures_3d/AXXUSTFZAJVTMK-UHFFFAOYSA-M.sdf b/structures_3d/AXXUSTFZAJVTMK-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..351712172fe994321a2feeb729fccbc73ef6a0e7 --- /dev/null +++ b/structures_3d/AXXUSTFZAJVTMK-UHFFFAOYSA-M.sdf @@ -0,0 +1,82 @@ + + RDKit 3D + + 37 39 0 0 0 0 0 0 0 0999 V2000 + 0.0329 1.8558 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7227 0.6575 2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2784 -0.2697 2.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3275 -0.7664 1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0792 0.4361 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0915 1.3685 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3948 0.5975 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3934 -0.6080 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4274 -0.1167 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6189 -1.5265 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1245 -1.3144 -1.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0439 -0.6231 -2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7401 -1.2151 -3.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5009 -2.5409 -3.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5681 -3.2466 -2.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8917 -2.6172 -1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6730 2.5322 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5157 2.4316 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4661 1.0142 2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2490 -1.1225 3.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7701 0.2645 3.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0360 -1.4328 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5995 0.9814 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8471 0.0909 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6303 2.2278 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1355 0.2493 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2635 1.2901 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1770 0.5401 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9784 -0.9711 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3784 -1.9011 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1081 -2.3989 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2270 0.4169 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4688 -0.6401 -3.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0370 -3.0210 -4.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3643 -4.2905 -2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1640 -3.1819 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 6 1 1 0 + 9 2 1 0 + 10 4 1 0 + 16 11 1 0 + 1 18 1 0 + 1 19 1 0 + 2 20 1 0 + 3 21 1 0 + 3 22 1 0 + 4 23 1 0 + 5 24 1 0 + 5 25 1 0 + 6 26 1 0 + 7 27 1 0 + 7 28 1 0 + 9 29 1 0 + 9 30 1 0 + 10 31 1 0 + 10 32 1 0 + 12 33 1 0 + 13 34 1 0 + 14 35 1 0 + 15 36 1 0 + 16 37 1 0 +M CHG 2 11 1 17 -1 +M END diff --git a/structures_3d/AXXUSTFZAJVTMK-UHFFFAOYSA-M.xyz b/structures_3d/AXXUSTFZAJVTMK-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..833ea46b994f98c3528c75f109b12fcd6856f07a --- /dev/null +++ b/structures_3d/AXXUSTFZAJVTMK-UHFFFAOYSA-M.xyz @@ -0,0 +1,39 @@ +37 + +C 0.032943 1.855766 1.409929 +C -0.722701 0.657460 2.012015 +C 0.278370 -0.269701 2.716965 +C 1.327526 -0.766370 1.711061 +C 2.079224 0.436118 1.120957 +C 1.091480 1.368501 0.404194 +C 0.394798 0.597520 -0.731639 +C -0.393444 -0.607989 -0.160741 +C -1.427408 -0.116676 0.883302 +C 0.618864 -1.526527 0.575281 +N -1.124481 -1.314366 -1.297985 +C -2.043947 -0.623108 -2.029877 +C -2.740142 -1.215141 -3.077284 +C -2.500899 -2.540937 -3.393537 +C -1.568051 -3.246639 -2.652896 +C -0.891735 -2.617225 -1.611413 +Br -4.990559 0.713629 -2.431906 +H -0.672990 2.532196 0.912540 +H 0.515652 2.431567 2.209220 +H -1.466119 1.014201 2.733665 +H -0.248971 -1.122548 3.161694 +H 0.770123 0.264454 3.539209 +H 2.035993 -1.432819 2.215733 +H 2.599465 0.981435 1.917956 +H 2.847095 0.090911 0.417803 +H 1.630305 2.227794 -0.010539 +H 1.135549 0.249349 -1.462900 +H -0.263472 1.290109 -1.267984 +H -2.176982 0.540124 0.427870 +H -1.978380 -0.971131 1.296849 +H 1.378406 -1.901084 -0.122968 +H 0.108140 -2.398947 1.002827 +H -2.226964 0.416902 -1.776496 +H -3.468845 -0.640106 -3.645317 +H -3.037024 -3.021004 -4.210799 +H -1.364297 -4.290528 -2.884531 +H -0.164025 -3.181860 -1.039899 diff --git a/structures_3d/AYFVYJQAPQTCCC-GBXIJSLDSA-N.pdb b/structures_3d/AYFVYJQAPQTCCC-GBXIJSLDSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8d5f6b6634e29207cd79e483f49f33d43941f059 --- /dev/null +++ b/structures_3d/AYFVYJQAPQTCCC-GBXIJSLDSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 N1 UNL 1 0.954 -1.386 -0.852 1.00 0.00 N +HETATM 2 C1 UNL 1 0.225 -0.112 -0.537 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.779 -0.389 0.602 1.00 0.00 C +HETATM 4 O1 UNL 1 -1.403 -1.665 0.381 1.00 0.00 O +HETATM 5 C3 UNL 1 -1.889 0.649 0.688 1.00 0.00 C +HETATM 6 C4 UNL 1 1.218 0.993 -0.157 1.00 0.00 C +HETATM 7 O2 UNL 1 1.010 1.966 0.548 1.00 0.00 O +HETATM 8 O3 UNL 1 2.433 0.828 -0.733 1.00 0.00 O +HETATM 9 H1 UNL 1 1.513 -1.640 -0.033 1.00 0.00 H +HETATM 10 H2 UNL 1 1.658 -1.147 -1.559 1.00 0.00 H +HETATM 11 H3 UNL 1 -0.298 0.195 -1.449 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.259 -0.450 1.566 1.00 0.00 H +HETATM 13 H5 UNL 1 -0.762 -2.168 -0.166 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.505 1.648 0.910 1.00 0.00 H +HETATM 15 H7 UNL 1 -2.456 0.692 -0.248 1.00 0.00 H +HETATM 16 H8 UNL 1 -2.604 0.375 1.472 1.00 0.00 H +HETATM 17 H9 UNL 1 2.945 1.609 -0.432 1.00 0.00 H +CONECT 1 2 9 10 +CONECT 2 3 6 11 +CONECT 3 4 5 12 +CONECT 4 13 +CONECT 5 14 15 16 +CONECT 6 7 7 8 +CONECT 8 17 +END diff --git a/structures_3d/AYFVYJQAPQTCCC-GBXIJSLDSA-N.sdf b/structures_3d/AYFVYJQAPQTCCC-GBXIJSLDSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..962b98ce8dd49b73bb33a2dd3e46d31abdb9ae87 --- /dev/null +++ b/structures_3d/AYFVYJQAPQTCCC-GBXIJSLDSA-N.sdf @@ -0,0 +1,38 @@ + + RDKit 3D + + 17 16 0 0 0 0 0 0 0 0999 V2000 + 0.9538 -1.3863 -0.8522 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2249 -0.1117 -0.5365 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7788 -0.3888 0.6020 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4029 -1.6649 0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8892 0.6493 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2181 0.9932 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0104 1.9656 0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4330 0.8282 -0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5127 -1.6401 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6579 -1.1465 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2981 0.1946 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2591 -0.4498 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7617 -2.1679 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5054 1.6481 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4563 0.6924 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6041 0.3751 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9449 1.6095 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 2 6 1 0 + 6 7 2 0 + 6 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 6 + 3 12 1 1 + 4 13 1 0 + 5 14 1 0 + 5 15 1 0 + 5 16 1 0 + 8 17 1 0 +M END diff --git a/structures_3d/AYFVYJQAPQTCCC-GBXIJSLDSA-N.xyz b/structures_3d/AYFVYJQAPQTCCC-GBXIJSLDSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..db5914a62ff531e4d784e0a4f280742ea8f455b3 --- /dev/null +++ b/structures_3d/AYFVYJQAPQTCCC-GBXIJSLDSA-N.xyz @@ -0,0 +1,19 @@ +17 + +N 0.953800 -1.386266 -0.852164 +C 0.224933 -0.111715 -0.536503 +C -0.778759 -0.388769 0.602021 +O -1.402947 -1.664916 0.380852 +C -1.889197 0.649296 0.688442 +C 1.218059 0.993233 -0.157306 +O 1.010413 1.965566 0.548020 +O 2.432960 0.828198 -0.732972 +H 1.512670 -1.640063 -0.033305 +H 1.657896 -1.146516 -1.558950 +H -0.298142 0.194644 -1.449043 +H -0.259097 -0.449804 1.565522 +H -0.761692 -2.167884 -0.166390 +H -1.505352 1.648063 0.909869 +H -2.456328 0.692373 -0.248051 +H -2.604131 0.375070 1.472127 +H 2.944916 1.609488 -0.432168 diff --git a/structures_3d/AZQFSRJNZXMCKW-UHFFFAOYSA-N.pdb b/structures_3d/AZQFSRJNZXMCKW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..99c5afb15062f8c46d9e5939c9bd2fb5df06aa47 --- /dev/null +++ b/structures_3d/AZQFSRJNZXMCKW-UHFFFAOYSA-N.pdb @@ -0,0 +1,161 @@ +HETATM 1 C1 UNL 1 5.223 -4.501 1.053 1.00 0.00 C +HETATM 2 C2 UNL 1 6.005 -3.348 0.879 1.00 0.00 C +HETATM 3 C3 UNL 1 6.260 -2.826 -0.398 1.00 0.00 C +HETATM 4 C4 UNL 1 5.894 -3.633 -1.486 1.00 0.00 C +HETATM 5 C5 UNL 1 5.081 -4.764 -1.312 1.00 0.00 C +HETATM 6 C6 UNL 1 4.635 -5.156 -0.041 1.00 0.00 C +HETATM 7 C7 UNL 1 3.419 -6.008 0.114 1.00 0.00 C +HETATM 8 C8 UNL 1 2.516 -5.744 1.159 1.00 0.00 C +HETATM 9 C9 UNL 1 1.197 -6.204 1.124 1.00 0.00 C +HETATM 10 C10 UNL 1 0.718 -6.938 0.031 1.00 0.00 C +HETATM 11 C11 UNL 1 1.651 -7.357 -0.924 1.00 0.00 C +HETATM 12 C12 UNL 1 2.984 -6.909 -0.874 1.00 0.00 C +HETATM 13 C13 UNL 1 -0.739 -6.968 -0.203 1.00 0.00 C +HETATM 14 C14 UNL 1 -1.244 -6.309 -1.332 1.00 0.00 C +HETATM 15 C15 UNL 1 -2.572 -5.875 -1.375 1.00 0.00 C +HETATM 16 C16 UNL 1 -3.456 -6.092 -0.302 1.00 0.00 C +HETATM 17 C17 UNL 1 -2.998 -6.943 0.720 1.00 0.00 C +HETATM 18 C18 UNL 1 -1.656 -7.364 0.777 1.00 0.00 C +HETATM 19 C19 UNL 1 -4.674 -5.239 -0.161 1.00 0.00 C +HETATM 20 C20 UNL 1 -5.263 -4.600 -1.264 1.00 0.00 C +HETATM 21 C21 UNL 1 -6.032 -3.434 -1.107 1.00 0.00 C +HETATM 22 C22 UNL 1 -6.283 -2.889 0.163 1.00 0.00 C +HETATM 23 C23 UNL 1 -5.923 -3.683 1.261 1.00 0.00 C +HETATM 24 C24 UNL 1 -5.118 -4.822 1.105 1.00 0.00 C +HETATM 25 C25 UNL 1 -6.647 -1.452 0.325 1.00 0.00 C +HETATM 26 C26 UNL 1 -7.356 -0.724 -0.646 1.00 0.00 C +HETATM 27 C27 UNL 1 -7.342 0.685 -0.662 1.00 0.00 C +HETATM 28 C28 UNL 1 -6.632 1.410 0.304 1.00 0.00 C +HETATM 29 C29 UNL 1 -6.069 0.687 1.366 1.00 0.00 C +HETATM 30 C30 UNL 1 -6.072 -0.710 1.372 1.00 0.00 C +HETATM 31 C31 UNL 1 -6.231 2.822 0.125 1.00 0.00 C +HETATM 32 C32 UNL 1 -6.224 3.736 1.189 1.00 0.00 C +HETATM 33 C33 UNL 1 -5.425 4.890 1.144 1.00 0.00 C +HETATM 34 C34 UNL 1 -4.608 5.158 0.035 1.00 0.00 C +HETATM 35 C35 UNL 1 -4.773 4.345 -1.099 1.00 0.00 C +HETATM 36 C36 UNL 1 -5.572 3.197 -1.056 1.00 0.00 C +HETATM 37 C37 UNL 1 -3.419 6.041 0.122 1.00 0.00 C +HETATM 38 C38 UNL 1 -2.553 5.908 1.221 1.00 0.00 C +HETATM 39 C39 UNL 1 -1.232 6.358 1.157 1.00 0.00 C +HETATM 40 C40 UNL 1 -0.725 6.960 -0.005 1.00 0.00 C +HETATM 41 C41 UNL 1 -1.642 7.266 -1.023 1.00 0.00 C +HETATM 42 C42 UNL 1 -2.971 6.812 -0.961 1.00 0.00 C +HETATM 43 C43 UNL 1 0.742 6.975 -0.224 1.00 0.00 C +HETATM 44 C44 UNL 1 1.654 7.275 0.800 1.00 0.00 C +HETATM 45 C45 UNL 1 2.990 6.840 0.730 1.00 0.00 C +HETATM 46 C46 UNL 1 3.449 6.095 -0.367 1.00 0.00 C +HETATM 47 C47 UNL 1 2.586 5.975 -1.470 1.00 0.00 C +HETATM 48 C48 UNL 1 1.259 6.408 -1.400 1.00 0.00 C +HETATM 49 C49 UNL 1 4.642 5.216 -0.291 1.00 0.00 C +HETATM 50 C50 UNL 1 5.447 4.947 -1.410 1.00 0.00 C +HETATM 51 C51 UNL 1 6.244 3.792 -1.464 1.00 0.00 C +HETATM 52 C52 UNL 1 6.263 2.881 -0.397 1.00 0.00 C +HETATM 53 C53 UNL 1 5.624 3.260 0.793 1.00 0.00 C +HETATM 54 C54 UNL 1 4.824 4.406 0.843 1.00 0.00 C +HETATM 55 C55 UNL 1 6.652 1.465 -0.578 1.00 0.00 C +HETATM 56 C56 UNL 1 7.371 0.739 0.381 1.00 0.00 C +HETATM 57 C57 UNL 1 7.370 -0.670 0.376 1.00 0.00 C +HETATM 58 C58 UNL 1 6.637 -1.396 -0.578 1.00 0.00 C +HETATM 59 C59 UNL 1 6.054 -0.656 -1.623 1.00 0.00 C +HETATM 60 C60 UNL 1 6.065 0.741 -1.626 1.00 0.00 C +HETATM 61 H1 UNL 1 4.980 -4.795 2.072 1.00 0.00 H +HETATM 62 H2 UNL 1 6.289 -2.796 1.772 1.00 0.00 H +HETATM 63 H3 UNL 1 6.123 -3.323 -2.503 1.00 0.00 H +HETATM 64 H4 UNL 1 4.697 -5.242 -2.210 1.00 0.00 H +HETATM 65 H5 UNL 1 2.770 -5.055 1.962 1.00 0.00 H +HETATM 66 H6 UNL 1 0.509 -5.849 1.890 1.00 0.00 H +HETATM 67 H7 UNL 1 1.327 -7.947 -1.779 1.00 0.00 H +HETATM 68 H8 UNL 1 3.646 -7.193 -1.689 1.00 0.00 H +HETATM 69 H9 UNL 1 -0.572 -5.981 -2.123 1.00 0.00 H +HETATM 70 H10 UNL 1 -2.847 -5.232 -2.208 1.00 0.00 H +HETATM 71 H11 UNL 1 -3.645 -7.199 1.556 1.00 0.00 H +HETATM 72 H12 UNL 1 -1.312 -7.902 1.658 1.00 0.00 H +HETATM 73 H13 UNL 1 -5.028 -4.915 -2.278 1.00 0.00 H +HETATM 74 H14 UNL 1 -6.313 -2.897 -2.009 1.00 0.00 H +HETATM 75 H15 UNL 1 -6.148 -3.357 2.275 1.00 0.00 H +HETATM 76 H16 UNL 1 -4.739 -5.287 2.012 1.00 0.00 H +HETATM 77 H17 UNL 1 -7.853 -1.240 -1.465 1.00 0.00 H +HETATM 78 H18 UNL 1 -7.813 1.203 -1.495 1.00 0.00 H +HETATM 79 H19 UNL 1 -5.497 1.198 2.139 1.00 0.00 H +HETATM 80 H20 UNL 1 -5.495 -1.199 2.153 1.00 0.00 H +HETATM 81 H21 UNL 1 -6.749 3.499 2.113 1.00 0.00 H +HETATM 82 H22 UNL 1 -5.357 5.511 2.035 1.00 0.00 H +HETATM 83 H23 UNL 1 -4.162 4.505 -1.986 1.00 0.00 H +HETATM 84 H24 UNL 1 -5.544 2.522 -1.910 1.00 0.00 H +HETATM 85 H25 UNL 1 -2.846 5.319 2.088 1.00 0.00 H +HETATM 86 H26 UNL 1 -0.567 6.092 1.977 1.00 0.00 H +HETATM 87 H27 UNL 1 -1.303 7.760 -1.931 1.00 0.00 H +HETATM 88 H28 UNL 1 -3.616 6.971 -1.823 1.00 0.00 H +HETATM 89 H29 UNL 1 1.308 7.746 1.719 1.00 0.00 H +HETATM 90 H30 UNL 1 3.632 6.992 1.595 1.00 0.00 H +HETATM 91 H31 UNL 1 2.886 5.407 -2.349 1.00 0.00 H +HETATM 92 H32 UNL 1 0.598 6.151 -2.226 1.00 0.00 H +HETATM 93 H33 UNL 1 5.371 5.568 -2.300 1.00 0.00 H +HETATM 94 H34 UNL 1 6.755 3.552 -2.395 1.00 0.00 H +HETATM 95 H35 UNL 1 5.607 2.586 1.648 1.00 0.00 H +HETATM 96 H36 UNL 1 4.225 4.566 1.738 1.00 0.00 H +HETATM 97 H37 UNL 1 7.863 1.259 1.201 1.00 0.00 H +HETATM 98 H38 UNL 1 7.875 -1.186 1.190 1.00 0.00 H +HETATM 99 H39 UNL 1 5.458 -1.146 -2.392 1.00 0.00 H +HETATM 100 H40 UNL 1 5.485 1.254 -2.392 1.00 0.00 H +CONECT 1 2 6 6 61 +CONECT 2 3 3 62 +CONECT 3 4 58 +CONECT 4 5 5 63 +CONECT 5 6 64 +CONECT 6 7 +CONECT 7 8 8 12 +CONECT 8 9 65 +CONECT 9 10 10 66 +CONECT 10 11 13 +CONECT 11 12 12 67 +CONECT 12 68 +CONECT 13 14 14 18 +CONECT 14 15 69 +CONECT 15 16 16 70 +CONECT 16 17 19 +CONECT 17 18 18 71 +CONECT 18 72 +CONECT 19 20 20 24 +CONECT 20 21 73 +CONECT 21 22 22 74 +CONECT 22 23 25 +CONECT 23 24 24 75 +CONECT 24 76 +CONECT 25 26 30 30 +CONECT 26 27 27 77 +CONECT 27 28 78 +CONECT 28 29 29 31 +CONECT 29 30 79 +CONECT 30 80 +CONECT 31 32 32 36 +CONECT 32 33 81 +CONECT 33 34 34 82 +CONECT 34 35 37 +CONECT 35 36 36 83 +CONECT 36 84 +CONECT 37 38 38 42 +CONECT 38 39 85 +CONECT 39 40 40 86 +CONECT 40 41 43 +CONECT 41 42 42 87 +CONECT 42 88 +CONECT 43 44 44 48 +CONECT 44 45 89 +CONECT 45 46 46 90 +CONECT 46 47 49 +CONECT 47 48 48 91 +CONECT 48 92 +CONECT 49 50 50 54 +CONECT 50 51 93 +CONECT 51 52 52 94 +CONECT 52 53 55 +CONECT 53 54 54 95 +CONECT 54 96 +CONECT 55 56 56 60 +CONECT 56 57 97 +CONECT 57 58 58 98 +CONECT 58 59 +CONECT 59 60 60 99 +CONECT 60 100 +END diff --git a/structures_3d/AZQFSRJNZXMCKW-UHFFFAOYSA-N.sdf b/structures_3d/AZQFSRJNZXMCKW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d717717cbb1fd6b5fe5faf820a82d3d5a7c806d2 --- /dev/null +++ b/structures_3d/AZQFSRJNZXMCKW-UHFFFAOYSA-N.sdf @@ -0,0 +1,215 @@ + + RDKit 3D + +100110 0 0 0 0 0 0 0 0999 V2000 + 5.2229 -4.5014 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0048 -3.3483 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2595 -2.8264 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8938 -3.6325 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0812 -4.7636 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6346 -5.1563 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4189 -6.0080 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5155 -5.7442 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1969 -6.2043 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7177 -6.9382 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6506 -7.3568 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9845 -6.9089 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7395 -6.9676 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2443 -6.3088 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5723 -5.8747 -1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4559 -6.0919 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9983 -6.9431 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6563 -7.3643 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6744 -5.2392 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2631 -4.5998 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0319 -3.4336 -1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2828 -2.8887 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9228 -3.6828 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1180 -4.8224 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6469 -1.4524 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3555 -0.7243 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3416 0.6848 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6320 1.4099 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0693 0.6873 1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0722 -0.7096 1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2308 2.8220 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2244 3.7363 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4245 4.8900 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6076 5.1585 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7734 4.3451 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5718 3.1971 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4192 6.0410 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5533 5.9080 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2315 6.3579 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7248 6.9600 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6421 7.2660 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9709 6.8116 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7418 6.9754 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 7.2749 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9898 6.8405 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4494 6.0949 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5864 5.9755 -1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2589 6.4082 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6424 5.2161 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4470 4.9470 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2444 3.7923 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2631 2.8811 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6240 3.2604 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8242 4.4063 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6525 1.4655 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3712 0.7395 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3697 -0.6696 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6369 -1.3964 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0539 -0.6559 -1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0651 0.7415 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9797 -4.7953 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2888 -2.7958 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1231 -3.3231 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6969 -5.2416 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7699 -5.0553 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5092 -5.8487 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3271 -7.9475 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6463 -7.1928 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5723 -5.9808 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8475 -5.2321 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6449 -7.1987 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3120 -7.9019 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0281 -4.9150 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3134 -2.8966 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1475 -3.3569 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7394 -5.2875 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8526 -1.2397 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8131 1.2032 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4971 1.1979 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4949 -1.1993 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7485 3.4994 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3574 5.5107 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1625 4.5048 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5443 2.5222 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8461 5.3191 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5671 6.0920 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3034 7.7604 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6162 6.9709 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3081 7.7455 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6320 6.9925 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8855 5.4068 -2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5985 6.1507 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3710 5.5679 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7550 3.5519 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6075 2.5861 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2252 4.5662 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8631 1.2591 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8748 -1.1863 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4579 -1.1463 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4850 1.2536 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 16 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 22 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 28 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 34 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 40 43 1 0 + 43 44 2 0 + 44 45 1 0 + 45 46 2 0 + 46 47 1 0 + 47 48 2 0 + 46 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 2 0 + 52 53 1 0 + 53 54 2 0 + 52 55 1 0 + 55 56 2 0 + 56 57 1 0 + 57 58 2 0 + 58 59 1 0 + 59 60 2 0 + 6 1 2 0 + 54 49 1 0 + 60 55 1 0 + 58 3 1 0 + 12 7 1 0 + 18 13 1 0 + 24 19 1 0 + 30 25 2 0 + 36 31 1 0 + 42 37 1 0 + 48 43 1 0 + 1 61 1 0 + 2 62 1 0 + 4 63 1 0 + 5 64 1 0 + 8 65 1 0 + 9 66 1 0 + 11 67 1 0 + 12 68 1 0 + 14 69 1 0 + 15 70 1 0 + 17 71 1 0 + 18 72 1 0 + 20 73 1 0 + 21 74 1 0 + 23 75 1 0 + 24 76 1 0 + 26 77 1 0 + 27 78 1 0 + 29 79 1 0 + 30 80 1 0 + 32 81 1 0 + 33 82 1 0 + 35 83 1 0 + 36 84 1 0 + 38 85 1 0 + 39 86 1 0 + 41 87 1 0 + 42 88 1 0 + 44 89 1 0 + 45 90 1 0 + 47 91 1 0 + 48 92 1 0 + 50 93 1 0 + 51 94 1 0 + 53 95 1 0 + 54 96 1 0 + 56 97 1 0 + 57 98 1 0 + 59 99 1 0 + 60100 1 0 +M END diff --git a/structures_3d/AZQFSRJNZXMCKW-UHFFFAOYSA-N.xyz b/structures_3d/AZQFSRJNZXMCKW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e79186e507829e16339af58c3b5f42b2dbe5edf9 --- /dev/null +++ b/structures_3d/AZQFSRJNZXMCKW-UHFFFAOYSA-N.xyz @@ -0,0 +1,102 @@ +100 + +C 5.222864 -4.501360 1.052795 +C 6.004774 -3.348347 0.879107 +C 6.259543 -2.826353 -0.397960 +C 5.893843 -3.632501 -1.485787 +C 5.081150 -4.763615 -1.312364 +C 4.634634 -5.156345 -0.040568 +C 3.418864 -6.007975 0.113923 +C 2.515537 -5.744181 1.159215 +C 1.196925 -6.204265 1.124300 +C 0.717708 -6.938208 0.031296 +C 1.650613 -7.356835 -0.923596 +C 2.984478 -6.908899 -0.873737 +C -0.739490 -6.967619 -0.203332 +C -1.244253 -6.308788 -1.331557 +C -2.572291 -5.874697 -1.375380 +C -3.455939 -6.091919 -0.302173 +C -2.998296 -6.943122 0.719863 +C -1.656305 -7.364313 0.777147 +C -4.674417 -5.239188 -0.160745 +C -5.263111 -4.599785 -1.263762 +C -6.031897 -3.433616 -1.106700 +C -6.282789 -2.888725 0.162567 +C -5.922794 -3.682783 1.261369 +C -5.118013 -4.822359 1.105106 +C -6.646949 -1.452420 0.324500 +C -7.355536 -0.724272 -0.646234 +C -7.341626 0.684776 -0.661883 +C -6.632008 1.409905 0.304199 +C -6.069319 0.687342 1.365897 +C -6.072250 -0.709638 1.371667 +C -6.230753 2.822031 0.124597 +C -6.224429 3.736287 1.188862 +C -5.424507 4.890044 1.143766 +C -4.607628 5.158472 0.034591 +C -4.773374 4.345110 -1.099350 +C -5.571836 3.197113 -1.055950 +C -3.419243 6.041018 0.122125 +C -2.553275 5.907953 1.220500 +C -1.231528 6.357903 1.157380 +C -0.724764 6.959999 -0.005312 +C -1.642060 7.265962 -1.022887 +C -2.970928 6.811622 -0.961110 +C 0.741770 6.975380 -0.223727 +C 1.653933 7.274900 0.800457 +C 2.989844 6.840475 0.729604 +C 3.449351 6.094855 -0.367256 +C 2.586396 5.975491 -1.469597 +C 1.258853 6.408155 -1.399528 +C 4.642373 5.216107 -0.291343 +C 5.446955 4.947030 -1.409870 +C 6.244437 3.792291 -1.463908 +C 6.263114 2.881091 -0.396718 +C 5.623960 3.260352 0.793424 +C 4.824154 4.406274 0.843057 +C 6.652492 1.465472 -0.577523 +C 7.371182 0.739464 0.380532 +C 7.369696 -0.669649 0.375610 +C 6.636943 -1.396448 -0.578253 +C 6.053899 -0.655874 -1.623252 +C 6.065072 0.741499 -1.625645 +H 4.979738 -4.795302 2.071548 +H 6.288816 -2.795759 1.771868 +H 6.123107 -3.323067 -2.503301 +H 4.696909 -5.241647 -2.210034 +H 2.769946 -5.055251 1.961787 +H 0.509207 -5.848738 1.890021 +H 1.327073 -7.947495 -1.778584 +H 3.646347 -7.192773 -1.688929 +H -0.572274 -5.980827 -2.122881 +H -2.847450 -5.232097 -2.208488 +H -3.644929 -7.198702 1.555885 +H -1.312008 -7.901893 1.657979 +H -5.028117 -4.914961 -2.278418 +H -6.313425 -2.896553 -2.009392 +H -6.147540 -3.356885 2.274856 +H -4.739372 -5.287469 2.012434 +H -7.852598 -1.239672 -1.465318 +H -7.813094 1.203174 -1.494811 +H -5.497094 1.197890 2.138564 +H -5.494932 -1.199269 2.153494 +H -6.748508 3.499420 2.112965 +H -5.357449 5.510704 2.035185 +H -4.162475 4.504757 -1.986291 +H -5.544328 2.522222 -1.910051 +H -2.846127 5.319084 2.088018 +H -0.567072 6.091995 1.977264 +H -1.303355 7.760408 -1.930993 +H -3.616179 6.970863 -1.823070 +H 1.308084 7.745515 1.718731 +H 3.632011 6.992454 1.595316 +H 2.885512 5.406768 -2.348702 +H 0.598461 6.150708 -2.225738 +H 5.370998 5.567914 -2.300194 +H 6.754980 3.551928 -2.394753 +H 5.607462 2.586120 1.648444 +H 4.225176 4.566197 1.737847 +H 7.863124 1.259052 1.200546 +H 7.874758 -1.186335 1.189896 +H 5.457871 -1.146329 -2.391690 +H 5.484992 1.253574 -2.392136 diff --git a/structures_3d/AZQWKYJCGOJGHM-UHFFFAOYSA-N.pdb b/structures_3d/AZQWKYJCGOJGHM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e15f4efd6ef9e37ae1c6a89b6474bd85e33ba59b --- /dev/null +++ b/structures_3d/AZQWKYJCGOJGHM-UHFFFAOYSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 C1 UNL 1 0.904 -1.100 0.099 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.405 -1.367 0.078 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.406 -0.286 -0.023 1.00 0.00 C +HETATM 4 O1 UNL 1 -2.605 -0.530 -0.043 1.00 0.00 O +HETATM 5 C4 UNL 1 -0.904 1.100 -0.099 1.00 0.00 C +HETATM 6 C5 UNL 1 0.405 1.367 -0.078 1.00 0.00 C +HETATM 7 C6 UNL 1 1.406 0.286 0.023 1.00 0.00 C +HETATM 8 O2 UNL 1 2.605 0.530 0.043 1.00 0.00 O +HETATM 9 H1 UNL 1 1.652 -1.881 0.173 1.00 0.00 H +HETATM 10 H2 UNL 1 -0.790 -2.378 0.132 1.00 0.00 H +HETATM 11 H3 UNL 1 -1.652 1.881 -0.173 1.00 0.00 H +HETATM 12 H4 UNL 1 0.790 2.378 -0.132 1.00 0.00 H +CONECT 1 2 2 7 9 +CONECT 2 3 10 +CONECT 3 4 4 5 +CONECT 5 6 6 11 +CONECT 6 7 12 +CONECT 7 8 8 +END diff --git a/structures_3d/AZQWKYJCGOJGHM-UHFFFAOYSA-N.sdf b/structures_3d/AZQWKYJCGOJGHM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cb1d2bfd39a60e78eef11be9da2cf88f6ab3ec63 --- /dev/null +++ b/structures_3d/AZQWKYJCGOJGHM-UHFFFAOYSA-N.sdf @@ -0,0 +1,29 @@ + + RDKit 3D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 0.9044 -1.1001 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4050 -1.3667 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4063 -0.2864 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6047 -0.5304 -0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9044 1.1001 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4050 1.3667 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4063 0.2864 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6047 0.5304 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6518 -1.8807 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7897 -2.3779 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6518 1.8807 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7897 2.3779 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 1 1 0 + 1 9 1 0 + 2 10 1 0 + 5 11 1 0 + 6 12 1 0 +M END diff --git a/structures_3d/AZQWKYJCGOJGHM-UHFFFAOYSA-N.xyz b/structures_3d/AZQWKYJCGOJGHM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b15b5ea3a2a84a4481af5d05a7ea185d736d0fca --- /dev/null +++ b/structures_3d/AZQWKYJCGOJGHM-UHFFFAOYSA-N.xyz @@ -0,0 +1,14 @@ +12 + +C 0.904390 -1.100062 0.099355 +C -0.405025 -1.366702 0.077519 +C -1.406252 -0.286359 -0.023450 +O -2.604716 -0.530406 -0.043436 +C -0.904390 1.100062 -0.099355 +C 0.405025 1.366702 -0.077520 +C 1.406252 0.286359 0.023451 +O 2.604716 0.530406 0.043436 +H 1.651817 -1.880733 0.173037 +H -0.789710 -2.377908 0.132322 +H -1.651817 1.880733 -0.173036 +H 0.789710 2.377908 -0.132323 diff --git a/structures_3d/AZXGXVQWEUFULR-UHFFFAOYSA-N.pdb b/structures_3d/AZXGXVQWEUFULR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a92bcf2902ee8b3725b5052cadc00bf0382c0f33 --- /dev/null +++ b/structures_3d/AZXGXVQWEUFULR-UHFFFAOYSA-N.pdb @@ -0,0 +1,61 @@ +HETATM 1 O1 UNL 1 2.676 0.198 -3.056 1.00 0.00 O +HETATM 2 C1 UNL 1 1.697 -0.199 -2.221 1.00 0.00 C +HETATM 3 O2 UNL 1 0.546 -0.269 -2.606 1.00 0.00 O +HETATM 4 C2 UNL 1 2.214 -0.499 -0.857 1.00 0.00 C +HETATM 5 C3 UNL 1 3.579 -0.792 -0.686 1.00 0.00 C +HETATM 6 C4 UNL 1 4.093 -1.087 0.578 1.00 0.00 C +HETATM 7 C5 UNL 1 3.253 -1.093 1.687 1.00 0.00 C +HETATM 8 C6 UNL 1 1.897 -0.804 1.535 1.00 0.00 C +HETATM 9 C7 UNL 1 1.360 -0.510 0.267 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.094 -0.186 0.201 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.592 1.209 0.321 1.00 0.00 C +HETATM 12 C10 UNL 1 0.282 2.294 0.509 1.00 0.00 C +HETATM 13 C11 UNL 1 -0.206 3.600 0.615 1.00 0.00 C +HETATM 14 BR1 UNL 1 1.041 5.007 0.865 1.00 0.00 BR +HETATM 15 C12 UNL 1 -1.576 3.844 0.536 1.00 0.00 C +HETATM 16 C13 UNL 1 -2.456 2.774 0.353 1.00 0.00 C +HETATM 17 C14 UNL 1 -1.961 1.464 0.246 1.00 0.00 C +HETATM 18 O3 UNL 1 -2.867 0.453 0.071 1.00 0.00 O +HETATM 19 C15 UNL 1 -2.446 -0.863 -0.067 1.00 0.00 C +HETATM 20 C16 UNL 1 -1.011 -1.175 0.016 1.00 0.00 C +HETATM 21 C17 UNL 1 -0.613 -2.579 -0.124 1.00 0.00 C +HETATM 22 C18 UNL 1 -1.499 -3.564 -0.332 1.00 0.00 C +HETATM 23 BR2 UNL 1 -0.951 -5.342 -0.510 1.00 0.00 BR +HETATM 24 C19 UNL 1 -2.959 -3.256 -0.422 1.00 0.00 C +HETATM 25 O4 UNL 1 -3.786 -4.147 -0.602 1.00 0.00 O +HETATM 26 C20 UNL 1 -3.367 -1.823 -0.273 1.00 0.00 C +HETATM 27 BR3 UNL 1 -5.206 -1.450 -0.380 1.00 0.00 BR +HETATM 28 BR4 UNL 1 -4.328 3.112 0.251 1.00 0.00 BR +HETATM 29 O5 UNL 1 -2.037 5.130 0.643 1.00 0.00 O +HETATM 30 H1 UNL 1 2.210 0.377 -3.901 1.00 0.00 H +HETATM 31 H2 UNL 1 4.255 -0.796 -1.539 1.00 0.00 H +HETATM 32 H3 UNL 1 5.151 -1.311 0.695 1.00 0.00 H +HETATM 33 H4 UNL 1 3.654 -1.319 2.672 1.00 0.00 H +HETATM 34 H5 UNL 1 1.256 -0.806 2.416 1.00 0.00 H +HETATM 35 H6 UNL 1 1.357 2.136 0.574 1.00 0.00 H +HETATM 36 H7 UNL 1 0.439 -2.842 -0.068 1.00 0.00 H +HETATM 37 H8 UNL 1 -3.007 5.113 0.555 1.00 0.00 H +CONECT 1 2 30 +CONECT 2 3 3 4 +CONECT 4 5 5 9 +CONECT 5 6 31 +CONECT 6 7 7 32 +CONECT 7 8 33 +CONECT 8 9 9 34 +CONECT 9 10 +CONECT 10 11 20 20 +CONECT 11 12 17 17 +CONECT 12 13 13 35 +CONECT 13 14 15 +CONECT 15 16 16 29 +CONECT 16 17 28 +CONECT 17 18 +CONECT 18 19 +CONECT 19 20 26 26 +CONECT 20 21 +CONECT 21 22 22 36 +CONECT 22 23 24 +CONECT 24 25 25 26 +CONECT 26 27 +CONECT 29 37 +END diff --git a/structures_3d/AZXGXVQWEUFULR-UHFFFAOYSA-N.sdf b/structures_3d/AZXGXVQWEUFULR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c815bafc24f5f3367478a8b433b3819922ae6681 --- /dev/null +++ b/structures_3d/AZXGXVQWEUFULR-UHFFFAOYSA-N.sdf @@ -0,0 +1,82 @@ + + RDKit 3D + + 37 40 0 0 0 0 0 0 0 0999 V2000 + 2.6759 0.1979 -3.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6973 -0.1992 -2.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5464 -0.2690 -2.6061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2144 -0.4988 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5789 -0.7916 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0927 -1.0868 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2527 -1.0927 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8966 -0.8043 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3605 -0.5096 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0939 -0.1864 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5915 1.2090 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2824 2.2940 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2059 3.6001 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0415 5.0074 0.8652 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5757 3.8440 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4555 2.7737 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9612 1.4639 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8670 0.4534 0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4459 -0.8626 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0115 -1.1752 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6134 -2.5793 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4992 -3.5635 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9512 -5.3422 -0.5104 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9587 -3.2565 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7860 -4.1468 -0.6025 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3671 -1.8233 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2059 -1.4504 -0.3801 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 3.1123 0.2506 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0368 5.1298 0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2103 0.3774 -3.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2555 -0.7957 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1509 -1.3106 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6542 -1.3190 2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2563 -0.8063 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3566 2.1358 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4386 -2.8422 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0075 5.1132 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 24 26 1 0 + 26 27 1 0 + 16 28 1 0 + 15 29 1 0 + 9 4 1 0 + 20 10 2 0 + 17 11 2 0 + 26 19 2 0 + 1 30 1 0 + 5 31 1 0 + 6 32 1 0 + 7 33 1 0 + 8 34 1 0 + 12 35 1 0 + 21 36 1 0 + 29 37 1 0 +M END diff --git a/structures_3d/AZXGXVQWEUFULR-UHFFFAOYSA-N.xyz b/structures_3d/AZXGXVQWEUFULR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..792a02357401902faa6bc0f93282ef1ba41c873f --- /dev/null +++ b/structures_3d/AZXGXVQWEUFULR-UHFFFAOYSA-N.xyz @@ -0,0 +1,39 @@ +37 + +O 2.675877 0.197910 -3.056482 +C 1.697335 -0.199182 -2.221406 +O 0.546401 -0.268961 -2.606105 +C 2.214373 -0.498829 -0.856768 +C 3.578852 -0.791568 -0.686425 +C 4.092743 -1.086780 0.577630 +C 3.252750 -1.092701 1.686709 +C 1.896639 -0.804254 1.534944 +C 1.360497 -0.509606 0.266668 +C -0.093926 -0.186354 0.201124 +C -0.591503 1.209046 0.321361 +C 0.282413 2.294024 0.508838 +C -0.205910 3.600128 0.614618 +Br 1.041492 5.007405 0.865218 +C -1.575724 3.843951 0.536359 +C -2.455547 2.773687 0.352571 +C -1.961164 1.463897 0.246418 +O -2.866964 0.453350 0.071333 +C -2.445947 -0.862598 -0.067130 +C -1.011482 -1.175217 0.015891 +C -0.613352 -2.579342 -0.123910 +C -1.499242 -3.563548 -0.331644 +Br -0.951200 -5.342232 -0.510402 +C -2.958742 -3.256486 -0.421873 +O -3.786039 -4.146846 -0.602460 +C -3.367131 -1.823309 -0.272668 +Br -5.205933 -1.450377 -0.380053 +Br -4.327723 3.112346 0.250566 +O -2.036823 5.129847 0.642744 +H 2.210344 0.377379 -3.900993 +H 4.255453 -0.795696 -1.539061 +H 5.150942 -1.310647 0.694613 +H 3.654234 -1.318979 2.672130 +H 1.256339 -0.806283 2.415986 +H 1.356553 2.135827 0.574206 +H 0.438605 -2.842229 -0.067797 +H -3.007488 5.113224 0.554851 diff --git a/structures_3d/BAJOPXDPTLCURP-UHFFFAOYSA-O.pdb b/structures_3d/BAJOPXDPTLCURP-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..39c06f0c8e29e847c3e743147b5090b7f21caa35 --- /dev/null +++ b/structures_3d/BAJOPXDPTLCURP-UHFFFAOYSA-O.pdb @@ -0,0 +1,57 @@ +HETATM 1 C1 UNL 1 5.395 0.563 -0.714 1.00 0.00 C +HETATM 2 C2 UNL 1 3.951 0.082 -0.694 1.00 0.00 C +HETATM 3 C3 UNL 1 3.320 0.272 0.686 1.00 0.00 C +HETATM 4 C4 UNL 1 1.910 -0.305 0.799 1.00 0.00 C +HETATM 5 N1 UNL 1 0.971 0.445 -0.095 1.00 0.00 N1+ +HETATM 6 C5 UNL 1 -0.501 0.126 -0.033 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.758 -1.363 -0.334 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.274 -1.639 -0.323 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.957 -0.776 -1.397 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.712 0.715 -1.111 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.198 0.985 -1.116 1.00 0.00 C +HETATM 12 C11 UNL 1 -3.282 1.069 0.272 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.601 0.218 1.357 1.00 0.00 C +HETATM 14 C13 UNL 1 -1.085 0.495 1.346 1.00 0.00 C +HETATM 15 C14 UNL 1 -2.846 -1.272 1.058 1.00 0.00 C +HETATM 16 H1 UNL 1 6.004 0.005 0.003 1.00 0.00 H +HETATM 17 H2 UNL 1 5.456 1.627 -0.465 1.00 0.00 H +HETATM 18 H3 UNL 1 5.827 0.421 -1.709 1.00 0.00 H +HETATM 19 H4 UNL 1 3.389 0.636 -1.453 1.00 0.00 H +HETATM 20 H5 UNL 1 3.922 -0.978 -0.974 1.00 0.00 H +HETATM 21 H6 UNL 1 3.949 -0.222 1.437 1.00 0.00 H +HETATM 22 H7 UNL 1 3.306 1.339 0.942 1.00 0.00 H +HETATM 23 H8 UNL 1 1.551 -0.201 1.826 1.00 0.00 H +HETATM 24 H9 UNL 1 1.892 -1.357 0.501 1.00 0.00 H +HETATM 25 H10 UNL 1 1.278 0.309 -1.068 1.00 0.00 H +HETATM 26 H11 UNL 1 1.087 1.452 0.087 1.00 0.00 H +HETATM 27 H12 UNL 1 -0.335 -1.638 -1.308 1.00 0.00 H +HETATM 28 H13 UNL 1 -0.279 -2.004 0.416 1.00 0.00 H +HETATM 29 H14 UNL 1 -2.457 -2.700 -0.529 1.00 0.00 H +HETATM 30 H15 UNL 1 -4.035 -0.982 -1.413 1.00 0.00 H +HETATM 31 H16 UNL 1 -2.569 -1.037 -2.390 1.00 0.00 H +HETATM 32 H17 UNL 1 -3.199 1.324 -1.880 1.00 0.00 H +HETATM 33 H18 UNL 1 -1.014 2.053 -0.935 1.00 0.00 H +HETATM 34 H19 UNL 1 -0.787 0.758 -2.108 1.00 0.00 H +HETATM 35 H20 UNL 1 -4.365 0.895 0.286 1.00 0.00 H +HETATM 36 H21 UNL 1 -3.128 2.134 0.480 1.00 0.00 H +HETATM 37 H22 UNL 1 -3.015 0.471 2.339 1.00 0.00 H +HETATM 38 H23 UNL 1 -0.897 1.551 1.575 1.00 0.00 H +HETATM 39 H24 UNL 1 -0.616 -0.093 2.144 1.00 0.00 H +HETATM 40 H25 UNL 1 -2.378 -1.891 1.834 1.00 0.00 H +HETATM 41 H26 UNL 1 -3.921 -1.487 1.086 1.00 0.00 H +CONECT 1 2 16 17 18 +CONECT 2 3 19 20 +CONECT 3 4 21 22 +CONECT 4 5 23 24 +CONECT 5 6 25 26 +CONECT 6 7 11 14 +CONECT 7 8 27 28 +CONECT 8 9 15 29 +CONECT 9 10 30 31 +CONECT 10 11 12 32 +CONECT 11 33 34 +CONECT 12 13 35 36 +CONECT 13 14 15 37 +CONECT 14 38 39 +CONECT 15 40 41 +END diff --git a/structures_3d/BAJOPXDPTLCURP-UHFFFAOYSA-O.sdf b/structures_3d/BAJOPXDPTLCURP-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a57e6def437c20bd442fd4811ede0228259f2a83 --- /dev/null +++ b/structures_3d/BAJOPXDPTLCURP-UHFFFAOYSA-O.sdf @@ -0,0 +1,90 @@ + + RDKit 3D + + 41 43 0 0 0 0 0 0 0 0999 V2000 + 5.3945 0.5628 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9515 0.0817 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3198 0.2724 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9099 -0.3051 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9706 0.4451 -0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5014 0.1264 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7579 -1.3630 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2740 -1.6394 -0.3233 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9572 -0.7764 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7117 0.7146 -1.1115 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.1976 0.9851 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2823 1.0686 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6010 0.2181 1.3570 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0848 0.4947 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8458 -1.2724 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0045 0.0050 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4564 1.6269 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8274 0.4212 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3888 0.6359 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9224 -0.9776 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9490 -0.2222 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3063 1.3392 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5511 -0.2006 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8916 -1.3571 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2783 0.3091 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0875 1.4519 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3354 -1.6384 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2788 -2.0038 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4570 -2.6999 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0346 -0.9819 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5687 -1.0367 -2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1993 1.3242 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0143 2.0525 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7873 0.7580 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3654 0.8953 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1277 2.1345 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0150 0.4714 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8974 1.5515 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6159 -0.0931 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3778 -1.8913 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9213 -1.4869 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 1 0 + 14 6 1 0 + 11 6 1 0 + 15 8 1 0 + 1 16 1 0 + 1 17 1 0 + 1 18 1 0 + 2 19 1 0 + 2 20 1 0 + 3 21 1 0 + 3 22 1 0 + 4 23 1 0 + 4 24 1 0 + 5 25 1 0 + 5 26 1 0 + 7 27 1 0 + 7 28 1 0 + 8 29 1 6 + 9 30 1 0 + 9 31 1 0 + 10 32 1 6 + 11 33 1 0 + 11 34 1 0 + 12 35 1 0 + 12 36 1 0 + 13 37 1 1 + 14 38 1 0 + 14 39 1 0 + 15 40 1 0 + 15 41 1 0 +M CHG 1 5 1 +M END diff --git a/structures_3d/BAJOPXDPTLCURP-UHFFFAOYSA-O.xyz b/structures_3d/BAJOPXDPTLCURP-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7a6eb3487db4dfbf65c8c7cf61af0fcaa7dcf18f --- /dev/null +++ b/structures_3d/BAJOPXDPTLCURP-UHFFFAOYSA-O.xyz @@ -0,0 +1,43 @@ +41 + +C 5.394534 0.562808 -0.714245 +C 3.951475 0.081695 -0.694391 +C 3.319788 0.272371 0.686246 +C 1.909950 -0.305126 0.798891 +N 0.970601 0.445094 -0.095478 +C -0.501432 0.126402 -0.032595 +C -0.757920 -1.362995 -0.333814 +C -2.273973 -1.639445 -0.323279 +C -2.957168 -0.776435 -1.397391 +C -2.711700 0.714562 -1.111459 +C -1.197598 0.985095 -1.115524 +C -3.282312 1.068568 0.271932 +C -2.600974 0.218098 1.357038 +C -1.084802 0.494716 1.346040 +C -2.845822 -1.272363 1.058349 +H 6.004474 0.004994 0.003491 +H 5.456415 1.626911 -0.464836 +H 5.827426 0.421154 -1.709485 +H 3.388779 0.635870 -1.453166 +H 3.922368 -0.977623 -0.974351 +H 3.948975 -0.222214 1.436752 +H 3.306262 1.339250 0.941706 +H 1.551108 -0.200604 1.825560 +H 1.891597 -1.357145 0.501194 +H 1.278326 0.309088 -1.067872 +H 1.087457 1.451925 0.086540 +H -0.335422 -1.638375 -1.308450 +H -0.278758 -2.003783 0.416010 +H -2.456993 -2.699912 -0.529465 +H -4.034565 -0.981927 -1.413194 +H -2.568722 -1.036745 -2.389656 +H -3.199313 1.324234 -1.880236 +H -1.014305 2.052532 -0.935467 +H -0.787287 0.757995 -2.108268 +H -4.365383 0.895278 0.285527 +H -3.127703 2.134487 0.479653 +H -3.015020 0.471352 2.339404 +H -0.897384 1.551467 1.575014 +H -0.615929 -0.093054 2.143616 +H -2.377794 -1.891309 1.833669 +H -3.921254 -1.486891 1.086213 diff --git a/structures_3d/BALXUFOVQVENIU-GNAZCLTHSA-N.pdb b/structures_3d/BALXUFOVQVENIU-GNAZCLTHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a76299e03a43eeebe3e62f38fd4d68bd4733b942 --- /dev/null +++ b/structures_3d/BALXUFOVQVENIU-GNAZCLTHSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 -1.392 0.405 -2.768 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.531 0.081 -1.595 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.215 0.377 -0.278 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.240 0.165 0.825 1.00 0.00 C +HETATM 5 C5 UNL 1 0.707 1.177 0.998 1.00 0.00 C +HETATM 6 C6 UNL 1 1.648 1.040 2.012 1.00 0.00 C +HETATM 7 C7 UNL 1 1.629 -0.090 2.829 1.00 0.00 C +HETATM 8 C8 UNL 1 0.687 -1.094 2.654 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.255 -0.952 1.634 1.00 0.00 C +HETATM 10 O1 UNL 1 -1.669 1.690 -0.216 1.00 0.00 O +HETATM 11 N1 UNL 1 -0.100 -1.294 -1.560 1.00 0.00 N +HETATM 12 C10 UNL 1 0.669 -1.724 -2.681 1.00 0.00 C +HETATM 13 CL1 UNL 1 -2.250 2.373 -0.871 1.00 0.00 CL +HETATM 14 H1 UNL 1 -1.930 1.358 -2.511 1.00 0.00 H +HETATM 15 H2 UNL 1 -0.728 0.603 -3.639 1.00 0.00 H +HETATM 16 H3 UNL 1 -2.160 -0.332 -3.016 1.00 0.00 H +HETATM 17 H4 UNL 1 0.375 0.734 -1.670 1.00 0.00 H +HETATM 18 H5 UNL 1 -2.066 -0.310 -0.117 1.00 0.00 H +HETATM 19 H6 UNL 1 0.730 2.057 0.371 1.00 0.00 H +HETATM 20 H7 UNL 1 2.389 1.824 2.155 1.00 0.00 H +HETATM 21 H8 UNL 1 2.392 -0.143 3.608 1.00 0.00 H +HETATM 22 H9 UNL 1 0.696 -1.965 3.305 1.00 0.00 H +HETATM 23 H10 UNL 1 -1.005 -1.720 1.472 1.00 0.00 H +HETATM 24 H11 UNL 1 -1.522 2.101 0.673 1.00 0.00 H +HETATM 25 H12 UNL 1 0.363 -1.543 -0.679 1.00 0.00 H +HETATM 26 H13 UNL 1 1.230 -2.642 -2.350 1.00 0.00 H +HETATM 27 H14 UNL 1 0.094 -1.967 -3.575 1.00 0.00 H +HETATM 28 H15 UNL 1 1.463 -0.965 -2.888 1.00 0.00 H +HETATM 29 H16 UNL 1 -1.199 3.010 -0.271 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 11 17 +CONECT 3 4 10 18 +CONECT 4 5 5 9 +CONECT 5 6 19 +CONECT 6 7 7 20 +CONECT 7 8 21 +CONECT 8 9 9 22 +CONECT 9 23 +CONECT 10 24 +CONECT 11 12 25 +CONECT 12 26 27 28 +CONECT 13 29 +END diff --git a/structures_3d/BALXUFOVQVENIU-GNAZCLTHSA-N.sdf b/structures_3d/BALXUFOVQVENIU-GNAZCLTHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..02b25f4686e76345de77ff2a9677a1c0adef68ad --- /dev/null +++ b/structures_3d/BALXUFOVQVENIU-GNAZCLTHSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + -1.3917 0.4048 -2.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5308 0.0807 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2147 0.3766 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2396 0.1645 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7072 1.1773 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6475 1.0403 2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6292 -0.0905 2.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6874 -1.0939 2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2551 -0.9518 1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6692 1.6903 -0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0996 -1.2942 -1.5604 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6691 -1.7235 -2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2505 2.3732 -0.8707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9302 1.3582 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7276 0.6026 -3.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1596 -0.3315 -3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3745 0.7342 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0660 -0.3103 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7299 2.0567 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3891 1.8236 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3921 -0.1429 3.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6963 -1.9649 3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0049 -1.7204 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5215 2.1009 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3630 -1.5431 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2302 -2.6422 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0937 -1.9666 -3.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4634 -0.9652 -2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1987 3.0102 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 3 10 1 0 + 2 11 1 0 + 11 12 1 0 + 9 4 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 3 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 8 22 1 0 + 9 23 1 0 + 10 24 1 0 + 11 25 1 0 + 12 26 1 0 + 12 27 1 0 + 12 28 1 0 + 13 29 1 0 +M END diff --git a/structures_3d/BALXUFOVQVENIU-GNAZCLTHSA-N.xyz b/structures_3d/BALXUFOVQVENIU-GNAZCLTHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..72ce7bde0bba47094e19d1559917e7df4c20d94b --- /dev/null +++ b/structures_3d/BALXUFOVQVENIU-GNAZCLTHSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C -1.391719 0.404849 -2.768451 +C -0.530762 0.080665 -1.595299 +C -1.214705 0.376621 -0.278019 +C -0.239610 0.164506 0.825420 +C 0.707232 1.177314 0.998017 +C 1.647542 1.040299 2.012335 +C 1.629181 -0.090456 2.828502 +C 0.687357 -1.093862 2.653840 +C -0.255143 -0.951794 1.633669 +O -1.669193 1.690307 -0.216004 +N -0.099631 -1.294182 -1.560439 +C 0.669056 -1.723548 -2.680594 +Cl -2.250478 2.373158 -0.870673 +H -1.930188 1.358164 -2.510618 +H -0.727605 0.602617 -3.639077 +H -2.159581 -0.331540 -3.015986 +H 0.374519 0.734231 -1.669698 +H -2.066024 -0.310300 -0.117149 +H 0.729906 2.056688 0.371440 +H 2.389083 1.823624 2.154797 +H 2.392123 -0.142896 3.608160 +H 0.696329 -1.964932 3.305011 +H -1.004944 -1.720363 1.472299 +H -1.521526 2.100919 0.673335 +H 0.362970 -1.543125 -0.678949 +H 1.230235 -2.642166 -2.350243 +H 0.093681 -1.966627 -3.575231 +H 1.463414 -0.965194 -2.887575 +H -1.198686 3.010175 -0.271387 diff --git a/structures_3d/BAVYZALUXZFZLV-UHFFFAOYSA-O.pdb b/structures_3d/BAVYZALUXZFZLV-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6914bec4ea40cae163705150f4e66345092a17ae --- /dev/null +++ b/structures_3d/BAVYZALUXZFZLV-UHFFFAOYSA-O.pdb @@ -0,0 +1,11 @@ +HETATM 1 C1 UNL 1 -0.753 0.005 -0.009 1.00 0.00 C +HETATM 2 N1 UNL 1 0.722 -0.005 0.008 1.00 0.00 N1+ +HETATM 3 H1 UNL 1 -1.100 -0.114 1.019 1.00 0.00 H +HETATM 4 H2 UNL 1 -1.075 0.963 -0.423 1.00 0.00 H +HETATM 5 H3 UNL 1 -1.086 -0.825 -0.634 1.00 0.00 H +HETATM 6 H4 UNL 1 1.096 0.760 0.586 1.00 0.00 H +HETATM 7 H5 UNL 1 1.109 0.105 -0.938 1.00 0.00 H +HETATM 8 H6 UNL 1 1.087 -0.888 0.391 1.00 0.00 H +CONECT 1 2 3 4 5 +CONECT 2 6 7 8 +END diff --git a/structures_3d/BAVYZALUXZFZLV-UHFFFAOYSA-O.sdf b/structures_3d/BAVYZALUXZFZLV-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0c4e934040bc09f56c07a96409cd663890b77a24 --- /dev/null +++ b/structures_3d/BAVYZALUXZFZLV-UHFFFAOYSA-O.sdf @@ -0,0 +1,21 @@ + + RDKit 3D + + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.7531 0.0054 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7225 -0.0052 0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0998 -0.1142 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0754 0.9626 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0857 -0.8250 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0960 0.7597 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1090 0.1046 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0865 -0.8878 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 2 6 1 0 + 2 7 1 0 + 2 8 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/BAVYZALUXZFZLV-UHFFFAOYSA-O.xyz b/structures_3d/BAVYZALUXZFZLV-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..27eabc23bff859f274b31c5a3fdd34f0cedf71ea --- /dev/null +++ b/structures_3d/BAVYZALUXZFZLV-UHFFFAOYSA-O.xyz @@ -0,0 +1,10 @@ +8 + +C -0.753069 0.005385 -0.008700 +N 0.722456 -0.005166 0.008347 +H -1.099754 -0.114242 1.019466 +H -1.075392 0.962584 -0.422832 +H -1.085731 -0.825024 -0.634307 +H 1.096032 0.759664 0.585685 +H 1.108956 0.104606 -0.938443 +H 1.086503 -0.887806 0.390785 diff --git a/structures_3d/BAZAXWOYCMUHIX-UHFFFAOYSA-M.pdb b/structures_3d/BAZAXWOYCMUHIX-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2a098ece984c2ef3381567d5679b9bf93191774c --- /dev/null +++ b/structures_3d/BAZAXWOYCMUHIX-UHFFFAOYSA-M.pdb @@ -0,0 +1,9 @@ +HETATM 1 O1 UNL 1 -2.009 -0.431 0.069 1.00 0.00 O1- +HETATM 2 CL1 UNL 1 -1.061 0.122 1.017 1.00 0.00 CL3+ +HETATM 3 O2 UNL 1 -1.722 1.121 1.835 1.00 0.00 O1- +HETATM 4 O3 UNL 1 -0.551 -0.937 1.865 1.00 0.00 O1- +HETATM 5 O4 UNL 1 0.038 0.737 0.297 1.00 0.00 O1- +HETATM 6 NA1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 NA1+ +CONECT 1 2 +CONECT 2 3 4 5 +END diff --git a/structures_3d/BAZAXWOYCMUHIX-UHFFFAOYSA-M.sdf b/structures_3d/BAZAXWOYCMUHIX-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fe43238be97ffada2a4078d4f567f193fd238c2d --- /dev/null +++ b/structures_3d/BAZAXWOYCMUHIX-UHFFFAOYSA-M.sdf @@ -0,0 +1,16 @@ + + RDKit 3D + + 6 4 0 0 0 0 0 0 0 0999 V2000 + -2.0094 -0.4308 0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0612 0.1224 1.0166 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7218 1.1207 1.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5511 -0.9373 1.8647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0377 0.7370 0.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Na 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 +M CHG 6 1 -1 2 3 3 -1 4 -1 5 -1 6 1 +M END diff --git a/structures_3d/BAZAXWOYCMUHIX-UHFFFAOYSA-M.xyz b/structures_3d/BAZAXWOYCMUHIX-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7ab6a8775136ab8545d648d9108380bfad2bc8d6 --- /dev/null +++ b/structures_3d/BAZAXWOYCMUHIX-UHFFFAOYSA-M.xyz @@ -0,0 +1,8 @@ +6 + +O -2.009430 -0.430794 0.069319 +Cl -1.061173 0.122413 1.016565 +O -1.721829 1.120690 1.834782 +O -0.551147 -0.937289 1.864743 +O 0.037714 0.737046 0.297414 +Na -4.990559 0.713629 -2.431906 diff --git a/structures_3d/BBEAQIROQSPTKN-UHFFFAOYSA-N.pdb b/structures_3d/BBEAQIROQSPTKN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c71591decb1b7b540f4d64c2a7780c141ee890cd --- /dev/null +++ b/structures_3d/BBEAQIROQSPTKN-UHFFFAOYSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 -3.495 -0.024 0.378 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.794 -1.228 0.311 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.399 -1.235 0.166 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.705 -0.005 0.089 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.417 1.215 0.158 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.812 1.189 0.303 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.713 2.424 0.080 1.00 0.00 C +HETATM 8 C8 UNL 1 0.677 2.434 -0.065 1.00 0.00 C +HETATM 9 C9 UNL 1 1.399 1.235 -0.135 1.00 0.00 C +HETATM 10 C10 UNL 1 2.794 1.228 -0.279 1.00 0.00 C +HETATM 11 C11 UNL 1 3.495 0.024 -0.347 1.00 0.00 C +HETATM 12 C12 UNL 1 2.812 -1.189 -0.271 1.00 0.00 C +HETATM 13 C13 UNL 1 1.417 -1.215 -0.126 1.00 0.00 C +HETATM 14 C14 UNL 1 0.705 0.005 -0.058 1.00 0.00 C +HETATM 15 C15 UNL 1 0.713 -2.424 -0.048 1.00 0.00 C +HETATM 16 C16 UNL 1 -0.677 -2.434 0.096 1.00 0.00 C +HETATM 17 H1 UNL 1 -4.576 -0.032 0.491 1.00 0.00 H +HETATM 18 H2 UNL 1 -3.346 -2.163 0.372 1.00 0.00 H +HETATM 19 H3 UNL 1 -3.377 2.116 0.357 1.00 0.00 H +HETATM 20 H4 UNL 1 -1.242 3.373 0.131 1.00 0.00 H +HETATM 21 H5 UNL 1 1.192 3.390 -0.122 1.00 0.00 H +HETATM 22 H6 UNL 1 3.346 2.163 -0.340 1.00 0.00 H +HETATM 23 H7 UNL 1 4.576 0.032 -0.459 1.00 0.00 H +HETATM 24 H8 UNL 1 3.377 -2.116 -0.326 1.00 0.00 H +HETATM 25 H9 UNL 1 1.242 -3.373 -0.099 1.00 0.00 H +HETATM 26 H10 UNL 1 -1.192 -3.390 0.153 1.00 0.00 H +CONECT 1 2 2 6 17 +CONECT 2 3 18 +CONECT 3 4 16 16 +CONECT 4 5 14 14 +CONECT 5 6 6 7 +CONECT 6 19 +CONECT 7 8 8 20 +CONECT 8 9 21 +CONECT 9 10 10 14 +CONECT 10 11 22 +CONECT 11 12 12 23 +CONECT 12 13 24 +CONECT 13 14 15 15 +CONECT 15 16 25 +CONECT 16 26 +END diff --git a/structures_3d/BBEAQIROQSPTKN-UHFFFAOYSA-N.sdf b/structures_3d/BBEAQIROQSPTKN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..61e76030e3470047b9b97103b36d0d32819d3b3e --- /dev/null +++ b/structures_3d/BBEAQIROQSPTKN-UHFFFAOYSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + -3.4954 -0.0244 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7941 -1.2278 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3989 -1.2346 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7047 -0.0049 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4168 1.2150 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8118 1.1886 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7127 2.4242 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6771 2.4339 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3989 1.2346 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7941 1.2278 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4954 0.0244 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8118 -1.1886 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4168 -1.2150 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7047 0.0049 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7127 -2.4242 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6771 -2.4339 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5765 -0.0320 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3460 -2.1630 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3774 2.1160 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2416 3.3733 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1920 3.3903 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3460 2.1630 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5765 0.0320 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3774 -2.1160 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2416 -3.3733 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1920 -3.3903 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 6 1 1 0 + 16 3 2 0 + 14 4 2 0 + 14 9 1 0 + 1 17 1 0 + 2 18 1 0 + 6 19 1 0 + 7 20 1 0 + 8 21 1 0 + 10 22 1 0 + 11 23 1 0 + 12 24 1 0 + 15 25 1 0 + 16 26 1 0 +M END diff --git a/structures_3d/BBEAQIROQSPTKN-UHFFFAOYSA-N.xyz b/structures_3d/BBEAQIROQSPTKN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a0ec41f9d2f86923a1969f63a525993f654fbf90 --- /dev/null +++ b/structures_3d/BBEAQIROQSPTKN-UHFFFAOYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -3.495407 -0.024407 0.378482 +C -2.794060 -1.227781 0.310621 +C -1.398871 -1.234648 0.165861 +C -0.704706 -0.004921 0.088786 +C -1.416825 1.214987 0.157698 +C -2.811770 1.188639 0.302573 +C -0.712708 2.424205 0.079690 +C 0.677106 2.433910 -0.064573 +C 1.398872 1.234648 -0.134573 +C 2.794061 1.227782 -0.279332 +C 3.495406 0.024408 -0.347197 +C 2.811769 -1.188638 -0.271292 +C 1.416824 -1.214986 -0.126423 +C 0.704704 0.004921 -0.057514 +C 0.712709 -2.424204 -0.048403 +C -0.677103 -2.433909 0.095868 +H -4.576478 -0.031962 0.490696 +H -3.346036 -2.162982 0.371722 +H -3.377390 2.116040 0.357481 +H -1.241596 3.373301 0.130692 +H 1.192028 3.390294 -0.121930 +H 3.346036 2.162983 -0.340440 +H 4.576477 0.031964 -0.459417 +H 3.377387 -2.116040 -0.326192 +H 1.241588 -3.373304 -0.099409 +H -1.192017 -3.390299 0.153206 diff --git a/structures_3d/BBGKDYHZQOSNMU-UHFFFAOYSA-N.pdb b/structures_3d/BBGKDYHZQOSNMU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef11634f8cb58e0a46eb557cb04310956d6286d7 --- /dev/null +++ b/structures_3d/BBGKDYHZQOSNMU-UHFFFAOYSA-N.pdb @@ -0,0 +1,88 @@ +HETATM 1 C1 UNL 1 -6.418 0.827 1.124 1.00 0.00 C +HETATM 2 C2 UNL 1 -6.488 -0.348 0.161 1.00 0.00 C +HETATM 3 C3 UNL 1 -5.399 -1.379 0.452 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.074 -0.761 0.931 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.921 0.720 0.519 1.00 0.00 C +HETATM 6 C6 UNL 1 -5.091 1.577 1.023 1.00 0.00 C +HETATM 7 O1 UNL 1 -2.707 1.226 1.086 1.00 0.00 O +HETATM 8 C7 UNL 1 -2.066 2.211 0.282 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.673 2.459 0.847 1.00 0.00 C +HETATM 10 O2 UNL 1 0.090 3.221 -0.089 1.00 0.00 O +HETATM 11 C9 UNL 1 1.498 3.099 0.125 1.00 0.00 C +HETATM 12 C10 UNL 1 2.047 1.797 -0.460 1.00 0.00 C +HETATM 13 O3 UNL 1 3.466 1.756 -0.300 1.00 0.00 O +HETATM 14 C11 UNL 1 4.046 0.529 -0.787 1.00 0.00 C +HETATM 15 C12 UNL 1 5.534 0.821 -1.056 1.00 0.00 C +HETATM 16 C13 UNL 1 6.399 0.562 0.173 1.00 0.00 C +HETATM 17 C14 UNL 1 6.340 -0.902 0.614 1.00 0.00 C +HETATM 18 C15 UNL 1 5.028 -1.595 0.244 1.00 0.00 C +HETATM 19 C16 UNL 1 3.853 -0.614 0.251 1.00 0.00 C +HETATM 20 O4 UNL 1 2.593 -1.296 0.173 1.00 0.00 O +HETATM 21 C17 UNL 1 2.300 -1.998 -1.034 1.00 0.00 C +HETATM 22 C18 UNL 1 0.985 -2.768 -0.874 1.00 0.00 C +HETATM 23 O5 UNL 1 -0.127 -1.865 -0.900 1.00 0.00 O +HETATM 24 C19 UNL 1 -1.373 -2.574 -0.955 1.00 0.00 C +HETATM 25 C20 UNL 1 -2.542 -1.599 -0.780 1.00 0.00 C +HETATM 26 O6 UNL 1 -2.958 -1.603 0.589 1.00 0.00 O +HETATM 27 H1 UNL 1 -7.247 1.520 0.938 1.00 0.00 H +HETATM 28 H2 UNL 1 -6.546 0.457 2.150 1.00 0.00 H +HETATM 29 H3 UNL 1 -6.379 0.019 -0.867 1.00 0.00 H +HETATM 30 H4 UNL 1 -7.471 -0.827 0.221 1.00 0.00 H +HETATM 31 H5 UNL 1 -5.267 -2.015 -0.430 1.00 0.00 H +HETATM 32 H6 UNL 1 -5.752 -2.063 1.235 1.00 0.00 H +HETATM 33 H7 UNL 1 -4.086 -0.782 2.030 1.00 0.00 H +HETATM 34 H8 UNL 1 -3.880 0.778 -0.576 1.00 0.00 H +HETATM 35 H9 UNL 1 -4.856 2.023 1.998 1.00 0.00 H +HETATM 36 H10 UNL 1 -5.208 2.429 0.341 1.00 0.00 H +HETATM 37 H11 UNL 1 -2.651 3.137 0.278 1.00 0.00 H +HETATM 38 H12 UNL 1 -1.978 1.863 -0.754 1.00 0.00 H +HETATM 39 H13 UNL 1 -0.200 1.495 1.067 1.00 0.00 H +HETATM 40 H14 UNL 1 -0.738 3.009 1.792 1.00 0.00 H +HETATM 41 H15 UNL 1 1.739 3.191 1.192 1.00 0.00 H +HETATM 42 H16 UNL 1 1.981 3.946 -0.373 1.00 0.00 H +HETATM 43 H17 UNL 1 1.791 1.737 -1.525 1.00 0.00 H +HETATM 44 H18 UNL 1 1.586 0.942 0.038 1.00 0.00 H +HETATM 45 H19 UNL 1 3.582 0.299 -1.751 1.00 0.00 H +HETATM 46 H20 UNL 1 5.667 1.859 -1.383 1.00 0.00 H +HETATM 47 H21 UNL 1 5.886 0.177 -1.872 1.00 0.00 H +HETATM 48 H22 UNL 1 7.439 0.841 -0.031 1.00 0.00 H +HETATM 49 H23 UNL 1 6.061 1.205 0.995 1.00 0.00 H +HETATM 50 H24 UNL 1 7.171 -1.459 0.165 1.00 0.00 H +HETATM 51 H25 UNL 1 6.493 -0.949 1.699 1.00 0.00 H +HETATM 52 H26 UNL 1 5.134 -2.041 -0.752 1.00 0.00 H +HETATM 53 H27 UNL 1 4.839 -2.433 0.926 1.00 0.00 H +HETATM 54 H28 UNL 1 3.828 -0.150 1.247 1.00 0.00 H +HETATM 55 H29 UNL 1 3.097 -2.715 -1.250 1.00 0.00 H +HETATM 56 H30 UNL 1 2.203 -1.291 -1.862 1.00 0.00 H +HETATM 57 H31 UNL 1 0.887 -3.479 -1.703 1.00 0.00 H +HETATM 58 H32 UNL 1 0.975 -3.310 0.078 1.00 0.00 H +HETATM 59 H33 UNL 1 -1.439 -3.039 -1.945 1.00 0.00 H +HETATM 60 H34 UNL 1 -1.395 -3.352 -0.184 1.00 0.00 H +HETATM 61 H35 UNL 1 -3.374 -1.932 -1.405 1.00 0.00 H +HETATM 62 H36 UNL 1 -2.235 -0.595 -1.084 1.00 0.00 H +CONECT 1 2 6 27 28 +CONECT 2 3 29 30 +CONECT 3 4 31 32 +CONECT 4 5 26 33 +CONECT 5 6 7 34 +CONECT 6 35 36 +CONECT 7 8 +CONECT 8 9 37 38 +CONECT 9 10 39 40 +CONECT 10 11 +CONECT 11 12 41 42 +CONECT 12 13 43 44 +CONECT 13 14 +CONECT 14 15 19 45 +CONECT 15 16 46 47 +CONECT 16 17 48 49 +CONECT 17 18 50 51 +CONECT 18 19 52 53 +CONECT 19 20 54 +CONECT 20 21 +CONECT 21 22 55 56 +CONECT 22 23 57 58 +CONECT 23 24 +CONECT 24 25 59 60 +CONECT 25 26 61 62 +END diff --git a/structures_3d/BBGKDYHZQOSNMU-UHFFFAOYSA-N.sdf b/structures_3d/BBGKDYHZQOSNMU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a688615109bd8dcfc84ff7477ed216aad0bbcc5b --- /dev/null +++ b/structures_3d/BBGKDYHZQOSNMU-UHFFFAOYSA-N.sdf @@ -0,0 +1,131 @@ + + RDKit 3D + + 62 64 0 0 0 0 0 0 0 0999 V2000 + -6.4181 0.8269 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4879 -0.3478 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3989 -1.3795 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0742 -0.7609 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9207 0.7202 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0909 1.5771 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7073 1.2258 1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0662 2.2111 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6728 2.4586 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0903 3.2209 -0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4982 3.0989 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0471 1.7965 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4658 1.7561 -0.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0459 0.5293 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5335 0.8206 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3993 0.5623 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3404 -0.9017 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0283 -1.5948 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8534 -0.6139 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -1.2959 0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3000 -1.9982 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9851 -2.7682 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1268 -1.8646 -0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3730 -2.5738 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5423 -1.5990 -0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9579 -1.6027 0.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2467 1.5199 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5461 0.4573 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3790 0.0186 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4715 -0.8275 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2674 -2.0148 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7524 -2.0628 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0863 -0.7815 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8799 0.7784 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8561 2.0228 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2078 2.4293 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6511 3.1373 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9779 1.8625 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2000 1.4954 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7383 3.0089 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7393 3.1912 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9815 3.9463 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7915 1.7373 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5859 0.9419 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5822 0.2988 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6666 1.8586 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8857 0.1767 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4395 0.8410 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0607 1.2052 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1712 -1.4590 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4926 -0.9487 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1343 -2.0412 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8390 -2.4326 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8284 -0.1498 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0971 -2.7148 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2034 -1.2907 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8866 -3.4786 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9751 -3.3104 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4388 -3.0387 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3950 -3.3522 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3744 -1.9324 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2354 -0.5951 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 6 1 1 0 + 26 4 1 0 + 19 14 1 0 + 1 27 1 0 + 1 28 1 0 + 2 29 1 0 + 2 30 1 0 + 3 31 1 0 + 3 32 1 0 + 4 33 1 0 + 5 34 1 0 + 6 35 1 0 + 6 36 1 0 + 8 37 1 0 + 8 38 1 0 + 9 39 1 0 + 9 40 1 0 + 11 41 1 0 + 11 42 1 0 + 12 43 1 0 + 12 44 1 0 + 14 45 1 0 + 15 46 1 0 + 15 47 1 0 + 16 48 1 0 + 16 49 1 0 + 17 50 1 0 + 17 51 1 0 + 18 52 1 0 + 18 53 1 0 + 19 54 1 0 + 21 55 1 0 + 21 56 1 0 + 22 57 1 0 + 22 58 1 0 + 24 59 1 0 + 24 60 1 0 + 25 61 1 0 + 25 62 1 0 +M END diff --git a/structures_3d/BBGKDYHZQOSNMU-UHFFFAOYSA-N.xyz b/structures_3d/BBGKDYHZQOSNMU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4298fcc6bd0064e4c88f11ec45894a7a2de11e0b --- /dev/null +++ b/structures_3d/BBGKDYHZQOSNMU-UHFFFAOYSA-N.xyz @@ -0,0 +1,64 @@ +62 + +C -6.418102 0.826942 1.124171 +C -6.487902 -0.347832 0.161323 +C -5.398871 -1.379479 0.451586 +C -4.074248 -0.760903 0.931461 +C -3.920653 0.720156 0.518979 +C -5.090869 1.577128 1.023041 +O -2.707297 1.225815 1.086039 +C -2.066240 2.211077 0.281611 +C -0.672793 2.458576 0.846831 +O 0.090251 3.220938 -0.089484 +C 1.498178 3.098925 0.125479 +C 2.047131 1.796541 -0.460287 +O 3.465796 1.756143 -0.300127 +C 4.045850 0.529279 -0.786811 +C 5.533550 0.820578 -1.055873 +C 6.399326 0.562264 0.173031 +C 6.340379 -0.901682 0.614003 +C 5.028302 -1.594845 0.244061 +C 3.853403 -0.613855 0.251473 +O 2.592886 -1.295865 0.172655 +C 2.300036 -1.998192 -1.034488 +C 0.985089 -2.768234 -0.874123 +O -0.126752 -1.864553 -0.900418 +C -1.372982 -2.573752 -0.955350 +C -2.542251 -1.598962 -0.779714 +O -2.957939 -1.602739 0.589293 +H -7.246676 1.519851 0.938311 +H -6.546071 0.457253 2.149533 +H -6.379023 0.018629 -0.867093 +H -7.471454 -0.827456 0.221069 +H -5.267399 -2.014834 -0.429691 +H -5.752357 -2.062753 1.235465 +H -4.086255 -0.781535 2.029785 +H -3.879886 0.778433 -0.575961 +H -4.856123 2.022767 1.998163 +H -5.207780 2.429284 0.340899 +H -2.651118 3.137285 0.277513 +H -1.977895 1.862517 -0.754186 +H -0.200020 1.495438 1.066770 +H -0.738284 3.008908 1.792379 +H 1.739340 3.191164 1.191528 +H 1.981462 3.946337 -0.373499 +H 1.791469 1.737308 -1.524851 +H 1.585934 0.941856 0.037582 +H 3.582197 0.298835 -1.750829 +H 5.666628 1.858622 -1.382734 +H 5.885666 0.176711 -1.871817 +H 7.439459 0.840982 -0.030838 +H 6.060739 1.205185 0.995242 +H 7.171247 -1.459019 0.164669 +H 6.492625 -0.948699 1.699090 +H 5.134279 -2.041203 -0.752429 +H 4.838964 -2.432575 0.925620 +H 3.828436 -0.149807 1.246785 +H 3.097127 -2.714794 -1.249627 +H 2.203438 -1.290732 -1.862056 +H 0.886567 -3.478570 -1.702858 +H 0.975146 -3.310390 0.077916 +H -1.438831 -3.038714 -1.945353 +H -1.395006 -3.352170 -0.184105 +H -3.374432 -1.932445 -1.405095 +H -2.235393 -0.595139 -1.083657 diff --git a/structures_3d/BBMCTIGTTCKYKF-UHFFFAOYSA-N.pdb b/structures_3d/BBMCTIGTTCKYKF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f3a2fb7721df4c60ddca4fcd518f285946108149 --- /dev/null +++ b/structures_3d/BBMCTIGTTCKYKF-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 -3.486 0.052 0.430 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.031 -0.206 0.806 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.075 0.074 -0.357 1.00 0.00 C +HETATM 4 C4 UNL 1 0.382 -0.158 0.053 1.00 0.00 C +HETATM 5 C5 UNL 1 1.336 0.127 -1.109 1.00 0.00 C +HETATM 6 C6 UNL 1 2.798 -0.191 -0.784 1.00 0.00 C +HETATM 7 C7 UNL 1 3.387 0.701 0.297 1.00 0.00 C +HETATM 8 O1 UNL 1 -3.903 -0.817 -0.613 1.00 0.00 O +HETATM 9 H1 UNL 1 -3.625 1.084 0.091 1.00 0.00 H +HETATM 10 H2 UNL 1 -4.139 -0.111 1.294 1.00 0.00 H +HETATM 11 H3 UNL 1 -1.916 -1.252 1.115 1.00 0.00 H +HETATM 12 H4 UNL 1 -1.766 0.424 1.662 1.00 0.00 H +HETATM 13 H5 UNL 1 -1.200 1.110 -0.693 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.322 -0.574 -1.207 1.00 0.00 H +HETATM 15 H7 UNL 1 0.508 -1.195 0.387 1.00 0.00 H +HETATM 16 H8 UNL 1 0.622 0.490 0.903 1.00 0.00 H +HETATM 17 H9 UNL 1 1.039 -0.479 -1.974 1.00 0.00 H +HETATM 18 H10 UNL 1 1.247 1.177 -1.413 1.00 0.00 H +HETATM 19 H11 UNL 1 3.391 -0.067 -1.698 1.00 0.00 H +HETATM 20 H12 UNL 1 2.894 -1.240 -0.484 1.00 0.00 H +HETATM 21 H13 UNL 1 3.275 1.759 0.039 1.00 0.00 H +HETATM 22 H14 UNL 1 4.455 0.493 0.415 1.00 0.00 H +HETATM 23 H15 UNL 1 2.908 0.529 1.266 1.00 0.00 H +HETATM 24 H16 UNL 1 -3.779 -1.730 -0.301 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 19 20 +CONECT 7 21 22 23 +CONECT 8 24 +END diff --git a/structures_3d/BBMCTIGTTCKYKF-UHFFFAOYSA-N.sdf b/structures_3d/BBMCTIGTTCKYKF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f57676c374dfd05ed8059f4df9e3f4e25785308a --- /dev/null +++ b/structures_3d/BBMCTIGTTCKYKF-UHFFFAOYSA-N.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 24 23 0 0 0 0 0 0 0 0999 V2000 + -3.4860 0.0524 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0311 -0.2061 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0749 0.0740 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3815 -0.1580 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3363 0.1266 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7976 -0.1906 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3872 0.7015 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9030 -0.8174 -0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6248 1.0838 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1385 -0.1107 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9160 -1.2520 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7660 0.4242 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2005 1.1105 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3218 -0.5739 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5077 -1.1948 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6216 0.4899 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0389 -0.4791 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2468 1.1766 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3905 -0.0671 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8940 -1.2404 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2754 1.7592 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4555 0.4927 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9085 0.5286 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7790 -1.7298 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 +M END diff --git a/structures_3d/BBMCTIGTTCKYKF-UHFFFAOYSA-N.xyz b/structures_3d/BBMCTIGTTCKYKF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6e51962aaf90b95fb8c4c7e9cfca30ecbb335b6d --- /dev/null +++ b/structures_3d/BBMCTIGTTCKYKF-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -3.485975 0.052359 0.429990 +C -2.031058 -0.206059 0.805621 +C -1.074924 0.074002 -0.357319 +C 0.381538 -0.157964 0.053030 +C 1.336286 0.126571 -1.108651 +C 2.797604 -0.190620 -0.784107 +C 3.387192 0.701484 0.297354 +O -3.902969 -0.817351 -0.613029 +H -3.624785 1.083801 0.091309 +H -4.138517 -0.110749 1.293620 +H -1.916043 -1.251991 1.114849 +H -1.766012 0.424152 1.662375 +H -1.200451 1.110487 -0.693365 +H -1.321761 -0.573874 -1.206843 +H 0.507654 -1.194821 0.387218 +H 0.621638 0.489916 0.903484 +H 1.038874 -0.479095 -1.973732 +H 1.246795 1.176603 -1.412777 +H 3.390542 -0.067112 -1.698259 +H 2.894004 -1.240446 -0.483739 +H 3.275413 1.759167 0.038828 +H 4.455454 0.492701 0.414817 +H 2.908472 0.528599 1.265566 +H -3.778969 -1.729760 -0.300546 diff --git a/structures_3d/BCAJFAVDAGWISO-UHFFFAOYSA-N.pdb b/structures_3d/BCAJFAVDAGWISO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ac421178ed60089435647156d9b6a327d31322e7 --- /dev/null +++ b/structures_3d/BCAJFAVDAGWISO-UHFFFAOYSA-N.pdb @@ -0,0 +1,11 @@ +HETATM 1 F1 UNL 1 0.034 -1.198 -0.807 1.00 0.00 F +HETATM 2 P1 UNL 1 0.183 0.251 0.001 1.00 0.00 P1- +HETATM 3 F2 UNL 1 1.729 0.778 -0.342 1.00 0.00 F +HETATM 4 F3 UNL 1 -1.106 -0.162 0.956 1.00 0.00 F +HETATM 5 F4 UNL 1 1.095 -0.498 1.180 1.00 0.00 F +HETATM 6 F5 UNL 1 -0.945 1.454 -0.166 1.00 0.00 F +HETATM 7 F6 UNL 1 -0.990 -0.625 -0.822 1.00 0.00 F +CONECT 1 2 +CONECT 2 3 4 5 6 +CONECT 2 7 +END diff --git a/structures_3d/BCAJFAVDAGWISO-UHFFFAOYSA-N.sdf b/structures_3d/BCAJFAVDAGWISO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..96348f44a3d12f4e5df35ee275ed8915fbd21e2d --- /dev/null +++ b/structures_3d/BCAJFAVDAGWISO-UHFFFAOYSA-N.sdf @@ -0,0 +1,19 @@ + + RDKit 3D + + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0336 -1.1982 -0.8071 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1831 0.2510 0.0006 P 0 0 0 0 0 6 0 0 0 0 0 0 + 1.7292 0.7779 -0.3419 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1061 -0.1624 0.9564 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0952 -0.4980 1.1803 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9447 1.4545 -0.1660 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9903 -0.6247 -0.8223 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 2 6 1 0 + 2 7 1 0 +M CHG 1 2 -1 +M END diff --git a/structures_3d/BCAJFAVDAGWISO-UHFFFAOYSA-N.xyz b/structures_3d/BCAJFAVDAGWISO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..10be99d6703683184ea19f55c302f267a0475923 --- /dev/null +++ b/structures_3d/BCAJFAVDAGWISO-UHFFFAOYSA-N.xyz @@ -0,0 +1,9 @@ +7 + +F 0.033627 -1.198184 -0.807053 +P 0.183148 0.250954 0.000573 +F 1.729183 0.777940 -0.341869 +F -1.106133 -0.162426 0.956368 +F 1.095194 -0.498035 1.180304 +F -0.944696 1.454453 -0.166014 +F -0.990323 -0.624701 -0.822310 diff --git a/structures_3d/BDAGIHXWWSANSR-UHFFFAOYSA-M.pdb b/structures_3d/BDAGIHXWWSANSR-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3331cb569c95da2d193b0bb22dd3cf329b4f4a22 --- /dev/null +++ b/structures_3d/BDAGIHXWWSANSR-UHFFFAOYSA-M.pdb @@ -0,0 +1,6 @@ +HETATM 1 C1 UNL 1 0.006 -0.024 0.098 1.00 0.00 C +HETATM 2 O1 UNL 1 -0.750 -0.718 0.827 1.00 0.00 O +HETATM 3 O2 UNL 1 1.032 -0.336 -0.564 1.00 0.00 O1- +HETATM 4 H1 UNL 1 -0.288 1.078 0.023 1.00 0.00 H +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/BDAGIHXWWSANSR-UHFFFAOYSA-M.sdf b/structures_3d/BDAGIHXWWSANSR-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d00dedd7d72039554ec7cc9d7cfdc8fd74201a21 --- /dev/null +++ b/structures_3d/BDAGIHXWWSANSR-UHFFFAOYSA-M.sdf @@ -0,0 +1,13 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0063 -0.0236 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7504 -0.7181 0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0319 -0.3361 -0.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2879 1.0778 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 1 3 -1 +M END diff --git a/structures_3d/BDAGIHXWWSANSR-UHFFFAOYSA-M.xyz b/structures_3d/BDAGIHXWWSANSR-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..638e3e69512c6483f7799b27d6b996a07fdfc0fe --- /dev/null +++ b/structures_3d/BDAGIHXWWSANSR-UHFFFAOYSA-M.xyz @@ -0,0 +1,6 @@ +4 + +C 0.006308 -0.023619 0.097615 +O -0.750380 -0.718101 0.826986 +O 1.031942 -0.336058 -0.563688 +H -0.287870 1.077777 0.023162 diff --git a/structures_3d/BDERFJXXVAMFSI-UHFFFAOYSA-O.pdb b/structures_3d/BDERFJXXVAMFSI-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..56997c40d338efaba56be582cf70b7cc3c20d00f --- /dev/null +++ b/structures_3d/BDERFJXXVAMFSI-UHFFFAOYSA-O.pdb @@ -0,0 +1,235 @@ +HETATM 1 C1 UNL 1 0.375 -4.211 1.092 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.856 -4.246 0.198 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.585 -3.840 -1.257 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.255 -2.355 -1.447 1.00 0.00 C +HETATM 5 C5 UNL 1 1.104 -1.936 -1.600 1.00 0.00 C +HETATM 6 C6 UNL 1 2.201 -2.841 -1.561 1.00 0.00 C +HETATM 7 C7 UNL 1 3.522 -2.428 -1.702 1.00 0.00 C +HETATM 8 O1 UNL 1 4.520 -3.364 -1.645 1.00 0.00 O +HETATM 9 C8 UNL 1 5.031 -3.449 -0.307 1.00 0.00 C +HETATM 10 C9 UNL 1 6.184 -4.451 -0.282 1.00 0.00 C +HETATM 11 O2 UNL 1 6.584 -4.830 1.036 1.00 0.00 O +HETATM 12 C10 UNL 1 7.165 -3.798 1.838 1.00 0.00 C +HETATM 13 C11 UNL 1 8.543 -3.336 1.346 1.00 0.00 C +HETATM 14 O3 UNL 1 8.460 -2.397 0.272 1.00 0.00 O +HETATM 15 C12 UNL 1 8.192 -1.046 0.662 1.00 0.00 C +HETATM 16 C13 UNL 1 9.418 -0.317 1.223 1.00 0.00 C +HETATM 17 O4 UNL 1 10.411 -0.208 0.198 1.00 0.00 O +HETATM 18 C14 UNL 1 11.480 0.591 0.552 1.00 0.00 C +HETATM 19 N1 UNL 1 11.561 1.082 1.811 1.00 0.00 N +HETATM 20 C15 UNL 1 12.621 1.873 2.071 1.00 0.00 C +HETATM 21 C16 UNL 1 12.772 2.409 3.344 1.00 0.00 C +HETATM 22 C17 UNL 1 13.852 3.235 3.662 1.00 0.00 C +HETATM 23 C18 UNL 1 14.798 3.533 2.690 1.00 0.00 C +HETATM 24 C19 UNL 1 14.658 3.002 1.407 1.00 0.00 C +HETATM 25 C20 UNL 1 13.589 2.179 1.077 1.00 0.00 C +HETATM 26 N2 UNL 1 13.496 1.692 -0.174 1.00 0.00 N +HETATM 27 C21 UNL 1 12.429 0.900 -0.420 1.00 0.00 C +HETATM 28 O5 UNL 1 12.354 0.344 -1.673 1.00 0.00 O +HETATM 29 C22 UNL 1 11.949 1.324 -2.633 1.00 0.00 C +HETATM 30 C23 UNL 1 10.435 1.265 -2.830 1.00 0.00 C +HETATM 31 O6 UNL 1 10.044 2.137 -3.892 1.00 0.00 O +HETATM 32 C24 UNL 1 8.626 2.357 -3.944 1.00 0.00 C +HETATM 33 C25 UNL 1 7.824 1.094 -4.275 1.00 0.00 C +HETATM 34 O7 UNL 1 7.669 0.308 -3.089 1.00 0.00 O +HETATM 35 C26 UNL 1 7.116 -0.990 -3.332 1.00 0.00 C +HETATM 36 C27 UNL 1 5.590 -0.967 -3.403 1.00 0.00 C +HETATM 37 O8 UNL 1 5.072 -0.634 -2.103 1.00 0.00 O +HETATM 38 C28 UNL 1 3.796 -1.099 -1.952 1.00 0.00 C +HETATM 39 C29 UNL 1 2.752 -0.181 -1.969 1.00 0.00 C +HETATM 40 C30 UNL 1 1.391 -0.558 -1.796 1.00 0.00 C +HETATM 41 C31 UNL 1 0.318 0.393 -1.815 1.00 0.00 C +HETATM 42 C32 UNL 1 -1.041 -0.023 -1.629 1.00 0.00 C +HETATM 43 C33 UNL 1 -1.324 -1.400 -1.461 1.00 0.00 C +HETATM 44 C34 UNL 1 -2.685 -1.778 -1.320 1.00 0.00 C +HETATM 45 C35 UNL 1 -3.740 -0.865 -1.338 1.00 0.00 C +HETATM 46 O9 UNL 1 -4.990 -1.414 -1.201 1.00 0.00 O +HETATM 47 C36 UNL 1 -5.932 -0.957 -2.184 1.00 0.00 C +HETATM 48 C37 UNL 1 -6.828 -2.126 -2.603 1.00 0.00 C +HETATM 49 O10 UNL 1 -7.886 -2.386 -1.676 1.00 0.00 O +HETATM 50 C38 UNL 1 -7.475 -3.048 -0.475 1.00 0.00 C +HETATM 51 C39 UNL 1 -7.656 -2.136 0.742 1.00 0.00 C +HETATM 52 O11 UNL 1 -9.019 -2.110 1.189 1.00 0.00 O +HETATM 53 C40 UNL 1 -9.813 -1.147 0.495 1.00 0.00 C +HETATM 54 C41 UNL 1 -11.255 -1.227 0.991 1.00 0.00 C +HETATM 55 O12 UNL 1 -12.018 -0.183 0.379 1.00 0.00 O +HETATM 56 C42 UNL 1 -12.806 0.477 1.283 1.00 0.00 C +HETATM 57 N3 UNL 1 -14.134 0.362 1.066 1.00 0.00 N +HETATM 58 C43 UNL 1 -14.934 1.048 1.903 1.00 0.00 C +HETATM 59 C44 UNL 1 -16.311 0.971 1.742 1.00 0.00 C +HETATM 60 C45 UNL 1 -17.182 1.663 2.585 1.00 0.00 C +HETATM 61 C46 UNL 1 -16.667 2.449 3.607 1.00 0.00 C +HETATM 62 C47 UNL 1 -15.285 2.536 3.780 1.00 0.00 C +HETATM 63 C48 UNL 1 -14.406 1.852 2.948 1.00 0.00 C +HETATM 64 N4 UNL 1 -13.080 1.968 3.153 1.00 0.00 N +HETATM 65 C49 UNL 1 -12.286 1.277 2.303 1.00 0.00 C +HETATM 66 O13 UNL 1 -10.919 1.347 2.444 1.00 0.00 O +HETATM 67 C50 UNL 1 -10.475 2.108 3.571 1.00 0.00 C +HETATM 68 C51 UNL 1 -8.986 1.827 3.759 1.00 0.00 C +HETATM 69 O14 UNL 1 -8.246 2.400 2.676 1.00 0.00 O +HETATM 70 C52 UNL 1 -6.902 1.924 2.656 1.00 0.00 C +HETATM 71 C53 UNL 1 -6.147 2.580 1.505 1.00 0.00 C +HETATM 72 O15 UNL 1 -4.819 2.067 1.476 1.00 0.00 O +HETATM 73 C54 UNL 1 -3.941 2.768 0.594 1.00 0.00 C +HETATM 74 C55 UNL 1 -4.322 2.685 -0.891 1.00 0.00 C +HETATM 75 O16 UNL 1 -4.531 1.349 -1.353 1.00 0.00 O +HETATM 76 C56 UNL 1 -3.470 0.492 -1.424 1.00 0.00 C +HETATM 77 C57 UNL 1 -2.141 0.887 -1.598 1.00 0.00 C +HETATM 78 C58 UNL 1 0.648 1.873 -2.040 1.00 0.00 C +HETATM 79 C59 UNL 1 1.166 2.607 -0.795 1.00 0.00 C +HETATM 80 C60 UNL 1 0.107 2.842 0.270 1.00 0.00 C +HETATM 81 H1 UNL 1 0.119 -4.568 2.095 1.00 0.00 H +HETATM 82 H2 UNL 1 0.769 -3.196 1.194 1.00 0.00 H +HETATM 83 H3 UNL 1 1.166 -4.858 0.699 1.00 0.00 H +HETATM 84 H4 UNL 1 -1.249 -5.270 0.200 1.00 0.00 H +HETATM 85 H5 UNL 1 -1.631 -3.613 0.644 1.00 0.00 H +HETATM 86 H6 UNL 1 0.181 -4.490 -1.688 1.00 0.00 H +HETATM 87 H7 UNL 1 -1.459 -4.088 -1.871 1.00 0.00 H +HETATM 88 H8 UNL 1 2.055 -3.904 -1.399 1.00 0.00 H +HETATM 89 H9 UNL 1 5.385 -2.468 0.032 1.00 0.00 H +HETATM 90 H10 UNL 1 4.242 -3.784 0.380 1.00 0.00 H +HETATM 91 H11 UNL 1 7.037 -4.093 -0.867 1.00 0.00 H +HETATM 92 H12 UNL 1 5.860 -5.371 -0.784 1.00 0.00 H +HETATM 93 H13 UNL 1 7.295 -4.243 2.830 1.00 0.00 H +HETATM 94 H14 UNL 1 6.459 -2.972 1.950 1.00 0.00 H +HETATM 95 H15 UNL 1 9.100 -4.199 0.966 1.00 0.00 H +HETATM 96 H16 UNL 1 9.115 -2.910 2.175 1.00 0.00 H +HETATM 97 H17 UNL 1 7.368 -1.015 1.381 1.00 0.00 H +HETATM 98 H18 UNL 1 7.859 -0.528 -0.243 1.00 0.00 H +HETATM 99 H19 UNL 1 9.095 0.681 1.545 1.00 0.00 H +HETATM 100 H20 UNL 1 9.837 -0.863 2.075 1.00 0.00 H +HETATM 101 H21 UNL 1 12.033 2.176 4.106 1.00 0.00 H +HETATM 102 H22 UNL 1 13.950 3.641 4.666 1.00 0.00 H +HETATM 103 H23 UNL 1 15.644 4.174 2.925 1.00 0.00 H +HETATM 104 H24 UNL 1 15.399 3.234 0.645 1.00 0.00 H +HETATM 105 H25 UNL 1 12.272 2.343 -2.381 1.00 0.00 H +HETATM 106 H26 UNL 1 12.446 1.080 -3.579 1.00 0.00 H +HETATM 107 H27 UNL 1 9.928 1.553 -1.902 1.00 0.00 H +HETATM 108 H28 UNL 1 10.155 0.235 -3.071 1.00 0.00 H +HETATM 109 H29 UNL 1 8.298 2.804 -2.998 1.00 0.00 H +HETATM 110 H30 UNL 1 8.467 3.093 -4.738 1.00 0.00 H +HETATM 111 H31 UNL 1 8.346 0.512 -5.043 1.00 0.00 H +HETATM 112 H32 UNL 1 6.831 1.378 -4.637 1.00 0.00 H +HETATM 113 H33 UNL 1 7.427 -1.621 -2.493 1.00 0.00 H +HETATM 114 H34 UNL 1 7.544 -1.418 -4.245 1.00 0.00 H +HETATM 115 H35 UNL 1 5.244 -1.949 -3.746 1.00 0.00 H +HETATM 116 H36 UNL 1 5.241 -0.206 -4.110 1.00 0.00 H +HETATM 117 H37 UNL 1 3.036 0.856 -2.122 1.00 0.00 H +HETATM 118 H38 UNL 1 -2.967 -2.820 -1.197 1.00 0.00 H +HETATM 119 H39 UNL 1 -5.420 -0.586 -3.081 1.00 0.00 H +HETATM 120 H40 UNL 1 -6.541 -0.160 -1.743 1.00 0.00 H +HETATM 121 H41 UNL 1 -6.251 -3.042 -2.774 1.00 0.00 H +HETATM 122 H42 UNL 1 -7.320 -1.862 -3.545 1.00 0.00 H +HETATM 123 H43 UNL 1 -8.114 -3.931 -0.369 1.00 0.00 H +HETATM 124 H44 UNL 1 -6.438 -3.394 -0.545 1.00 0.00 H +HETATM 125 H45 UNL 1 -7.297 -1.118 0.556 1.00 0.00 H +HETATM 126 H46 UNL 1 -7.078 -2.552 1.574 1.00 0.00 H +HETATM 127 H47 UNL 1 -9.409 -0.143 0.671 1.00 0.00 H +HETATM 128 H48 UNL 1 -9.799 -1.326 -0.584 1.00 0.00 H +HETATM 129 H49 UNL 1 -11.281 -1.219 2.089 1.00 0.00 H +HETATM 130 H50 UNL 1 -11.690 -2.187 0.688 1.00 0.00 H +HETATM 131 H51 UNL 1 -16.713 0.356 0.940 1.00 0.00 H +HETATM 132 H52 UNL 1 -18.257 1.586 2.438 1.00 0.00 H +HETATM 133 H53 UNL 1 -17.334 2.994 4.270 1.00 0.00 H +HETATM 134 H54 UNL 1 -14.882 3.153 4.580 1.00 0.00 H +HETATM 135 H55 UNL 1 -11.000 1.797 4.482 1.00 0.00 H +HETATM 136 H56 UNL 1 -10.642 3.174 3.375 1.00 0.00 H +HETATM 137 H57 UNL 1 -8.635 2.273 4.696 1.00 0.00 H +HETATM 138 H58 UNL 1 -8.819 0.743 3.785 1.00 0.00 H +HETATM 139 H59 UNL 1 -6.891 0.835 2.530 1.00 0.00 H +HETATM 140 H60 UNL 1 -6.407 2.156 3.607 1.00 0.00 H +HETATM 141 H61 UNL 1 -6.138 3.668 1.640 1.00 0.00 H +HETATM 142 H62 UNL 1 -6.660 2.359 0.563 1.00 0.00 H +HETATM 143 H63 UNL 1 -3.875 3.816 0.908 1.00 0.00 H +HETATM 144 H64 UNL 1 -2.951 2.329 0.748 1.00 0.00 H +HETATM 145 H65 UNL 1 -3.602 3.218 -1.521 1.00 0.00 H +HETATM 146 H66 UNL 1 -5.276 3.202 -1.043 1.00 0.00 H +HETATM 147 H67 UNL 1 -1.949 1.945 -1.712 1.00 0.00 H +HETATM 148 H68 UNL 1 1.397 1.947 -2.840 1.00 0.00 H +HETATM 149 H69 UNL 1 -0.192 2.422 -2.474 1.00 0.00 H +HETATM 150 H70 UNL 1 1.554 3.584 -1.111 1.00 0.00 H +HETATM 151 H71 UNL 1 2.006 2.069 -0.342 1.00 0.00 H +HETATM 152 H72 UNL 1 0.532 3.414 1.101 1.00 0.00 H +HETATM 153 H73 UNL 1 -0.269 1.899 0.677 1.00 0.00 H +HETATM 154 H74 UNL 1 -0.734 3.414 -0.132 1.00 0.00 H +CONECT 1 2 81 82 83 +CONECT 2 3 84 85 +CONECT 3 4 86 87 +CONECT 4 5 43 43 +CONECT 5 6 6 40 +CONECT 6 7 88 +CONECT 7 8 38 38 +CONECT 8 9 +CONECT 9 10 89 90 +CONECT 10 11 91 92 +CONECT 11 12 +CONECT 12 13 93 94 +CONECT 13 14 95 96 +CONECT 14 15 +CONECT 15 16 97 98 +CONECT 16 17 99 100 +CONECT 17 18 +CONECT 18 19 19 27 +CONECT 19 20 +CONECT 20 21 21 25 +CONECT 21 22 101 +CONECT 22 23 23 102 +CONECT 23 24 103 +CONECT 24 25 25 104 +CONECT 25 26 +CONECT 26 27 27 +CONECT 27 28 +CONECT 28 29 +CONECT 29 30 105 106 +CONECT 30 31 107 108 +CONECT 31 32 +CONECT 32 33 109 110 +CONECT 33 34 111 112 +CONECT 34 35 +CONECT 35 36 113 114 +CONECT 36 37 115 116 +CONECT 37 38 +CONECT 38 39 +CONECT 39 40 40 117 +CONECT 40 41 +CONECT 41 42 42 78 +CONECT 42 43 77 +CONECT 43 44 +CONECT 44 45 45 118 +CONECT 45 46 76 +CONECT 46 47 +CONECT 47 48 119 120 +CONECT 48 49 121 122 +CONECT 49 50 +CONECT 50 51 123 124 +CONECT 51 52 125 126 +CONECT 52 53 +CONECT 53 54 127 128 +CONECT 54 55 129 130 +CONECT 55 56 +CONECT 56 57 57 65 +CONECT 57 58 +CONECT 58 59 59 63 +CONECT 59 60 131 +CONECT 60 61 61 132 +CONECT 61 62 133 +CONECT 62 63 63 134 +CONECT 63 64 +CONECT 64 65 65 +CONECT 65 66 +CONECT 66 67 +CONECT 67 68 135 136 +CONECT 68 69 137 138 +CONECT 69 70 +CONECT 70 71 139 140 +CONECT 71 72 141 142 +CONECT 72 73 +CONECT 73 74 143 144 +CONECT 74 75 145 146 +CONECT 75 76 +CONECT 76 77 77 +CONECT 77 147 +CONECT 78 79 148 149 +CONECT 79 80 150 151 +CONECT 80 152 153 154 +END diff --git a/structures_3d/BDERFJXXVAMFSI-UHFFFAOYSA-O.sdf b/structures_3d/BDERFJXXVAMFSI-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c8bf53738cd0f0fb6947ddc3bb24147a80b78b18 --- /dev/null +++ b/structures_3d/BDERFJXXVAMFSI-UHFFFAOYSA-O.sdf @@ -0,0 +1,321 @@ + + RDKit 3D + +154162 0 0 0 0 0 0 0 0999 V2000 + 0.3754 -4.2113 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8555 -4.2462 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5846 -3.8397 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2549 -2.3549 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1044 -1.9359 -1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2010 -2.8411 -1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5225 -2.4282 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5203 -3.3640 -1.6451 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0306 -3.4493 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1843 -4.4514 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5835 -4.8299 1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1653 -3.7983 1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5427 -3.3364 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4599 -2.3966 0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1921 -1.0456 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4185 -0.3174 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4106 -0.2076 0.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4797 0.5909 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5611 1.0822 1.8105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6206 1.8734 2.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7724 2.4087 3.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8516 3.2349 3.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7977 3.5326 2.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6579 3.0022 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5889 2.1790 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4957 1.6916 -0.1739 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4288 0.8995 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3545 0.3438 -1.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9487 1.3241 -2.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4351 1.2653 -2.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0440 2.1367 -3.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6264 2.3569 -3.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8240 1.0938 -4.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6686 0.3083 -3.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1159 -0.9897 -3.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5895 -0.9669 -3.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0724 -0.6342 -2.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7960 -1.0990 -1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7517 -0.1808 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3906 -0.5584 -1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3183 0.3934 -1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0411 -0.0228 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3242 -1.4004 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6848 -1.7784 -1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7399 -0.8654 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9896 -1.4136 -1.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9322 -0.9570 -2.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8283 -2.1263 -2.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8858 -2.3864 -1.6759 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4748 -3.0477 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6556 -2.1360 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0190 -2.1099 1.1893 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8129 -1.1469 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2550 -1.2273 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.0179 -0.1834 0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.8061 0.4774 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.1339 0.3619 1.0664 N 0 0 0 0 0 0 0 0 0 0 0 0 + -14.9338 1.0482 1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.3113 0.9705 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -17.1823 1.6630 2.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.6670 2.4486 3.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.2847 2.5362 3.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.4062 1.8524 2.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0800 1.9677 3.1533 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2864 1.2769 2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9185 1.3475 2.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4754 2.1084 3.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9861 1.8267 3.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2464 2.3998 2.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9018 1.9240 2.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1474 2.5800 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8188 2.0673 1.4756 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9409 2.7681 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3216 2.6853 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5309 1.3490 -1.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4702 0.4917 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1409 0.8870 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6484 1.8733 -2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1660 2.6071 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1069 2.8416 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1194 -4.5684 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7693 -3.1959 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1660 -4.8579 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2492 -5.2700 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6306 -3.6134 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1813 -4.4901 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4588 -4.0884 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0546 -3.9036 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3847 -2.4684 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2423 -3.7837 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0372 -4.0931 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8596 -5.3706 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2951 -4.2434 2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4585 -2.9722 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0997 -4.1991 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1151 -2.9102 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3680 -1.0145 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8587 -0.5279 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0952 0.6806 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8369 -0.8630 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0329 2.1756 4.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9496 3.6410 4.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6439 4.1738 2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3991 3.2336 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2724 2.3432 -2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4460 1.0799 -3.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9282 1.5525 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1548 0.2346 -3.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2984 2.8039 -2.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4674 3.0934 -4.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3464 0.5122 -5.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8314 1.3784 -4.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4267 -1.6207 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5439 -1.4178 -4.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2437 -1.9494 -3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2412 -0.2062 -4.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0357 0.8561 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9666 -2.8204 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4201 -0.5861 -3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5406 -0.1604 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2507 -3.0421 -2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3198 -1.8622 -3.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1136 -3.9310 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4384 -3.3941 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2967 -1.1179 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0776 -2.5523 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4091 -0.1432 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7988 -1.3264 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2809 -1.2187 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6903 -2.1873 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.7132 0.3556 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.2568 1.5863 2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.3344 2.9938 4.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.8818 3.1527 4.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9999 1.7967 4.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6415 3.1738 3.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6347 2.2729 4.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8193 0.7432 3.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8908 0.8346 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4068 2.1556 3.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1381 3.6681 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6600 2.3593 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8750 3.8162 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9514 2.3286 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6016 3.2178 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2756 3.2018 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9489 1.9446 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3969 1.9466 -2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1923 2.4217 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5537 3.5836 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0058 2.0694 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5322 3.4138 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2694 1.8985 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7345 3.4139 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 42 43 1 0 + 43 44 1 0 + 44 45 2 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 2 0 + 57 58 1 0 + 58 59 2 0 + 59 60 1 0 + 60 61 2 0 + 61 62 1 0 + 62 63 2 0 + 63 64 1 0 + 64 65 2 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 2 0 + 41 78 1 0 + 78 79 1 0 + 79 80 1 0 + 43 4 2 0 + 76 45 1 0 + 40 5 1 0 + 77 42 1 0 + 38 7 2 0 + 65 56 1 0 + 27 18 1 0 + 63 58 1 0 + 25 20 1 0 + 1 81 1 0 + 1 82 1 0 + 1 83 1 0 + 2 84 1 0 + 2 85 1 0 + 3 86 1 0 + 3 87 1 0 + 6 88 1 0 + 9 89 1 0 + 9 90 1 0 + 10 91 1 0 + 10 92 1 0 + 12 93 1 0 + 12 94 1 0 + 13 95 1 0 + 13 96 1 0 + 15 97 1 0 + 15 98 1 0 + 16 99 1 0 + 16100 1 0 + 21101 1 0 + 22102 1 0 + 23103 1 0 + 24104 1 0 + 29105 1 0 + 29106 1 0 + 30107 1 0 + 30108 1 0 + 32109 1 0 + 32110 1 0 + 33111 1 0 + 33112 1 0 + 35113 1 0 + 35114 1 0 + 36115 1 0 + 36116 1 0 + 39117 1 0 + 44118 1 0 + 47119 1 0 + 47120 1 0 + 48121 1 0 + 48122 1 0 + 50123 1 0 + 50124 1 0 + 51125 1 0 + 51126 1 0 + 53127 1 0 + 53128 1 0 + 54129 1 0 + 54130 1 0 + 59131 1 0 + 60132 1 0 + 61133 1 0 + 62134 1 0 + 67135 1 0 + 67136 1 0 + 68137 1 0 + 68138 1 0 + 70139 1 0 + 70140 1 0 + 71141 1 0 + 71142 1 0 + 73143 1 0 + 73144 1 0 + 74145 1 0 + 74146 1 0 + 77147 1 0 + 78148 1 0 + 78149 1 0 + 79150 1 0 + 79151 1 0 + 80152 1 0 + 80153 1 0 + 80154 1 0 +M END diff --git a/structures_3d/BDERFJXXVAMFSI-UHFFFAOYSA-O.xyz b/structures_3d/BDERFJXXVAMFSI-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..12c0693c43bcbcd4df4c7e7f0454a131b26fd154 --- /dev/null +++ b/structures_3d/BDERFJXXVAMFSI-UHFFFAOYSA-O.xyz @@ -0,0 +1,156 @@ +154 + +C 0.375382 -4.211251 1.091804 +C -0.855548 -4.246205 0.198465 +C -0.584593 -3.839732 -1.256854 +C -0.254939 -2.354870 -1.447277 +C 1.104393 -1.935938 -1.600462 +C 2.200965 -2.841096 -1.560771 +C 3.522468 -2.428231 -1.702056 +O 4.520269 -3.363971 -1.645095 +C 5.030641 -3.449335 -0.306524 +C 6.184283 -4.451352 -0.281704 +O 6.583515 -4.829903 1.035728 +C 7.165303 -3.798280 1.837637 +C 8.542697 -3.336359 1.345993 +O 8.459945 -2.396567 0.271679 +C 8.192053 -1.045600 0.661782 +C 9.418477 -0.317440 1.222626 +O 10.410638 -0.207558 0.198466 +C 11.479671 0.590902 0.552121 +N 11.561101 1.082226 1.810549 +C 12.620596 1.873442 2.071024 +C 12.772449 2.408695 3.344013 +C 13.851588 3.234888 3.662250 +C 14.797729 3.532633 2.690232 +C 14.657864 3.002212 1.406991 +C 13.588924 2.179041 1.076619 +N 13.495737 1.691643 -0.173857 +C 12.428784 0.899517 -0.420038 +O 12.354456 0.343760 -1.672515 +C 11.948715 1.324081 -2.632604 +C 10.435079 1.265298 -2.830230 +O 10.044045 2.136713 -3.892046 +C 8.626365 2.356936 -3.943834 +C 7.824037 1.093782 -4.275426 +O 7.668574 0.308310 -3.089140 +C 7.115858 -0.989682 -3.331886 +C 5.589527 -0.966870 -3.403092 +O 5.072410 -0.634212 -2.102954 +C 3.796023 -1.098961 -1.951838 +C 2.751714 -0.180819 -1.968955 +C 1.390564 -0.558367 -1.795857 +C 0.318259 0.393387 -1.814834 +C -1.041104 -0.022786 -1.629138 +C -1.324247 -1.400426 -1.461091 +C -2.684797 -1.778386 -1.320173 +C -3.739854 -0.865441 -1.337889 +O -4.989553 -1.413612 -1.200889 +C -5.932170 -0.956999 -2.184037 +C -6.828268 -2.126276 -2.602835 +O -7.885796 -2.386413 -1.675924 +C -7.474837 -3.047696 -0.475485 +C -7.655554 -2.136043 0.742188 +O -9.018962 -2.109949 1.189348 +C -9.812915 -1.146925 0.495282 +C -11.255032 -1.227302 0.991339 +O -12.017924 -0.183445 0.379061 +C -12.806141 0.477393 1.283045 +N -14.133935 0.361933 1.066366 +C -14.933753 1.048209 1.902824 +C -16.311344 0.970543 1.742165 +C -17.182277 1.662954 2.584657 +C -16.667037 2.448610 3.607338 +C -15.284653 2.536186 3.779707 +C -14.406229 1.852350 2.948429 +N -13.079987 1.967672 3.153345 +C -12.286361 1.276937 2.303217 +O -10.918524 1.347478 2.443546 +C -10.475442 2.108362 3.570827 +C -8.986064 1.826732 3.759160 +O -8.246414 2.399800 2.675609 +C -6.901809 1.924040 2.656051 +C -6.147384 2.580045 1.505453 +O -4.818758 2.067263 1.475587 +C -3.940890 2.768142 0.593505 +C -4.321607 2.685285 -0.891033 +O -4.530873 1.348974 -1.353100 +C -3.470180 0.491711 -1.424033 +C -2.140909 0.887041 -1.597962 +C 0.648375 1.873341 -2.040442 +C 1.166013 2.607118 -0.795433 +C 0.106947 2.841635 0.270137 +H 0.119438 -4.568392 2.094687 +H 0.769309 -3.195898 1.193501 +H 1.166028 -4.857941 0.699398 +H -1.249220 -5.269992 0.199821 +H -1.630591 -3.613429 0.644301 +H 0.181335 -4.490140 -1.687989 +H -1.458834 -4.088415 -1.871449 +H 2.054554 -3.903575 -1.398666 +H 5.384722 -2.468438 0.031831 +H 4.242273 -3.783692 0.380319 +H 7.037201 -4.093053 -0.866633 +H 5.859629 -5.370649 -0.783582 +H 7.295106 -4.243427 2.830131 +H 6.458504 -2.972197 1.949677 +H 9.099730 -4.199073 0.965706 +H 9.115149 -2.910151 2.174879 +H 7.367979 -1.014527 1.381250 +H 7.858706 -0.527945 -0.243437 +H 9.095185 0.680598 1.544570 +H 9.836945 -0.863050 2.074568 +H 12.032875 2.175568 4.106220 +H 13.949552 3.641049 4.665995 +H 15.643899 4.173800 2.924736 +H 15.399133 3.233610 0.645451 +H 12.272414 2.343189 -2.380968 +H 12.446039 1.079876 -3.578735 +H 9.928223 1.552507 -1.902291 +H 10.154788 0.234561 -3.071439 +H 8.298367 2.803855 -2.998340 +H 8.467386 3.093386 -4.738155 +H 8.346363 0.512168 -5.042959 +H 6.831354 1.378419 -4.637110 +H 7.426661 -1.620711 -2.492734 +H 7.543914 -1.417801 -4.245102 +H 5.243706 -1.949437 -3.745763 +H 5.241178 -0.206162 -4.109689 +H 3.035700 0.856106 -2.121507 +H -2.966583 -2.820358 -1.197186 +H -5.420085 -0.586102 -3.081043 +H -6.540608 -0.160389 -1.743013 +H -6.250717 -3.042117 -2.773745 +H -7.319776 -1.862178 -3.545143 +H -8.113594 -3.931027 -0.369278 +H -6.438427 -3.394127 -0.545115 +H -7.296681 -1.117923 0.556468 +H -7.077605 -2.552261 1.573701 +H -9.409072 -0.143221 0.671195 +H -9.798843 -1.326420 -0.583653 +H -11.280939 -1.218694 2.089236 +H -11.690263 -2.187338 0.688105 +H -16.713224 0.355579 0.940112 +H -18.256790 1.586278 2.438054 +H -17.334424 2.993810 4.270124 +H -14.881833 3.152726 4.579666 +H -10.999881 1.796735 4.482058 +H -10.641521 3.173802 3.374959 +H -8.634722 2.272887 4.695511 +H -8.819288 0.743165 3.784763 +H -6.890833 0.834576 2.529618 +H -6.406759 2.155563 3.606812 +H -6.138053 3.668080 1.640151 +H -6.659998 2.359319 0.562867 +H -3.875047 3.816170 0.907760 +H -2.951449 2.328595 0.747617 +H -3.601560 3.217824 -1.521472 +H -5.275586 3.201814 -1.043056 +H -1.948862 1.944572 -1.711870 +H 1.396937 1.946557 -2.839615 +H -0.192292 2.421661 -2.474382 +H 1.553716 3.583564 -1.110719 +H 2.005802 2.069391 -0.342433 +H 0.532243 3.413813 1.101093 +H -0.269396 1.898506 0.676547 +H -0.734459 3.413861 -0.132037 diff --git a/structures_3d/BDERNNFJNOPAEC-UHFFFAOYSA-N.pdb b/structures_3d/BDERNNFJNOPAEC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fc51076b93dbaa0a369ed6cfd4524e83621bd223 --- /dev/null +++ b/structures_3d/BDERNNFJNOPAEC-UHFFFAOYSA-N.pdb @@ -0,0 +1,17 @@ +HETATM 1 C1 UNL 1 -1.306 -0.015 0.502 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.141 0.649 -0.217 1.00 0.00 C +HETATM 3 C3 UNL 1 0.913 -0.356 -0.663 1.00 0.00 C +HETATM 4 O1 UNL 1 1.492 -1.013 0.456 1.00 0.00 O +HETATM 5 H1 UNL 1 -2.054 0.734 0.782 1.00 0.00 H +HETATM 6 H2 UNL 1 -0.975 -0.517 1.417 1.00 0.00 H +HETATM 7 H3 UNL 1 -1.792 -0.756 -0.140 1.00 0.00 H +HETATM 8 H4 UNL 1 -0.518 1.191 -1.092 1.00 0.00 H +HETATM 9 H5 UNL 1 0.311 1.383 0.459 1.00 0.00 H +HETATM 10 H6 UNL 1 0.477 -1.117 -1.317 1.00 0.00 H +HETATM 11 H7 UNL 1 1.713 0.148 -1.215 1.00 0.00 H +HETATM 12 H8 UNL 1 1.881 -0.330 1.028 1.00 0.00 H +CONECT 1 2 5 6 7 +CONECT 2 3 8 9 +CONECT 3 4 10 11 +CONECT 4 12 +END diff --git a/structures_3d/BDERNNFJNOPAEC-UHFFFAOYSA-N.sdf b/structures_3d/BDERNNFJNOPAEC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cad369089bac21307744c8f75f270def50463949 --- /dev/null +++ b/structures_3d/BDERNNFJNOPAEC-UHFFFAOYSA-N.sdf @@ -0,0 +1,28 @@ + + RDKit 3D + + 12 11 0 0 0 0 0 0 0 0999 V2000 + -1.3061 -0.0154 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1415 0.6492 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9134 -0.3560 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4916 -1.0131 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0537 0.7337 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9747 -0.5175 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7920 -0.7563 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5185 1.1908 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3111 1.3832 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4766 -1.1166 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7128 0.1476 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8809 -0.3296 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 1 6 1 0 + 1 7 1 0 + 2 8 1 0 + 2 9 1 0 + 3 10 1 0 + 3 11 1 0 + 4 12 1 0 +M END diff --git a/structures_3d/BDERNNFJNOPAEC-UHFFFAOYSA-N.xyz b/structures_3d/BDERNNFJNOPAEC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..266b56331ed2c69b3374fc014d5b2057de84f811 --- /dev/null +++ b/structures_3d/BDERNNFJNOPAEC-UHFFFAOYSA-N.xyz @@ -0,0 +1,14 @@ +12 + +C -1.306081 -0.015390 0.502396 +C -0.141451 0.649158 -0.217435 +C 0.913381 -0.356018 -0.662629 +O 1.491570 -1.013051 0.456482 +H -2.053680 0.733705 0.781917 +H -0.974694 -0.517453 1.416752 +H -1.792034 -0.756278 -0.140437 +H -0.518494 1.190828 -1.091845 +H 0.311098 1.383197 0.459265 +H 0.476637 -1.116649 -1.317301 +H 1.712839 0.147569 -1.215363 +H 1.880908 -0.329618 1.028197 diff --git a/structures_3d/BDTALFQYXJBXHL-UHFFFAOYSA-N.pdb b/structures_3d/BDTALFQYXJBXHL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..36252ac95878241113922d5aac554947576ac1ec --- /dev/null +++ b/structures_3d/BDTALFQYXJBXHL-UHFFFAOYSA-N.pdb @@ -0,0 +1,69 @@ +HETATM 1 C1 UNL 1 -2.825 -1.707 -0.693 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.667 -0.486 0.233 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -1.274 0.277 0.031 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.082 1.357 1.129 1.00 0.00 C +HETATM 5 C4 UNL 1 0.242 2.112 0.924 1.00 0.00 C +HETATM 6 C5 UNL 1 0.247 2.783 -0.453 1.00 0.00 C +HETATM 7 C6 UNL 1 0.097 1.721 -1.550 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.233 0.973 -1.357 1.00 0.00 C +HETATM 9 C8 UNL 1 1.273 0.733 -1.466 1.00 0.00 C +HETATM 10 C9 UNL 1 1.301 0.030 -0.081 1.00 0.00 C +HETATM 11 C10 UNL 1 -0.064 -0.717 0.105 1.00 0.00 C +HETATM 12 C11 UNL 1 1.413 1.118 1.021 1.00 0.00 C +HETATM 13 N2 UNL 1 2.537 -0.984 0.007 1.00 0.00 N1+ +HETATM 14 C12 UNL 1 2.380 -2.205 -0.920 1.00 0.00 C +HETATM 15 C13 UNL 1 2.757 -1.534 1.432 1.00 0.00 C +HETATM 16 C14 UNL 1 3.875 -0.313 -0.399 1.00 0.00 C +HETATM 17 C15 UNL 1 -2.864 -0.996 1.676 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.884 0.430 -0.062 1.00 0.00 C +HETATM 19 H1 UNL 1 -2.684 -1.390 -1.728 1.00 0.00 H +HETATM 20 H2 UNL 1 -3.833 -2.114 -0.564 1.00 0.00 H +HETATM 21 H3 UNL 1 -2.090 -2.463 -0.405 1.00 0.00 H +HETATM 22 H4 UNL 1 -1.063 0.905 2.127 1.00 0.00 H +HETATM 23 H5 UNL 1 -1.901 2.084 1.120 1.00 0.00 H +HETATM 24 H6 UNL 1 0.349 2.875 1.703 1.00 0.00 H +HETATM 25 H7 UNL 1 1.179 3.343 -0.596 1.00 0.00 H +HETATM 26 H8 UNL 1 -0.572 3.510 -0.520 1.00 0.00 H +HETATM 27 H9 UNL 1 0.101 2.208 -2.531 1.00 0.00 H +HETATM 28 H10 UNL 1 -1.349 0.247 -2.169 1.00 0.00 H +HETATM 29 H11 UNL 1 -2.043 1.704 -1.458 1.00 0.00 H +HETATM 30 H12 UNL 1 2.195 1.298 -1.642 1.00 0.00 H +HETATM 31 H13 UNL 1 1.179 0.005 -2.279 1.00 0.00 H +HETATM 32 H14 UNL 1 -0.170 -1.466 -0.686 1.00 0.00 H +HETATM 33 H15 UNL 1 -0.073 -1.244 1.063 1.00 0.00 H +HETATM 34 H16 UNL 1 2.350 1.677 0.935 1.00 0.00 H +HETATM 35 H17 UNL 1 1.394 0.670 2.020 1.00 0.00 H +HETATM 36 H18 UNL 1 2.214 -1.859 -1.941 1.00 0.00 H +HETATM 37 H19 UNL 1 1.543 -2.810 -0.563 1.00 0.00 H +HETATM 38 H20 UNL 1 3.300 -2.797 -0.874 1.00 0.00 H +HETATM 39 H21 UNL 1 3.549 -2.289 1.393 1.00 0.00 H +HETATM 40 H22 UNL 1 3.070 -0.714 2.083 1.00 0.00 H +HETATM 41 H23 UNL 1 1.829 -1.989 1.781 1.00 0.00 H +HETATM 42 H24 UNL 1 4.024 0.581 0.209 1.00 0.00 H +HETATM 43 H25 UNL 1 3.841 -0.074 -1.464 1.00 0.00 H +HETATM 44 H26 UNL 1 4.686 -1.025 -0.215 1.00 0.00 H +HETATM 45 H27 UNL 1 -3.785 -1.587 1.712 1.00 0.00 H +HETATM 46 H28 UNL 1 -2.959 -0.137 2.345 1.00 0.00 H +HETATM 47 H29 UNL 1 -2.012 -1.621 1.948 1.00 0.00 H +HETATM 48 H30 UNL 1 -3.897 0.667 -1.128 1.00 0.00 H +HETATM 49 H31 UNL 1 -3.808 1.330 0.549 1.00 0.00 H +HETATM 50 H32 UNL 1 -4.796 -0.118 0.197 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 17 18 +CONECT 3 4 8 11 +CONECT 4 5 22 23 +CONECT 5 6 12 24 +CONECT 6 7 25 26 +CONECT 7 8 9 27 +CONECT 8 28 29 +CONECT 9 10 30 31 +CONECT 10 11 12 13 +CONECT 11 32 33 +CONECT 12 34 35 +CONECT 13 14 15 16 +CONECT 14 36 37 38 +CONECT 15 39 40 41 +CONECT 16 42 43 44 +CONECT 17 45 46 47 +CONECT 18 48 49 50 +END diff --git a/structures_3d/BDTALFQYXJBXHL-UHFFFAOYSA-N.sdf b/structures_3d/BDTALFQYXJBXHL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..322209b05173d8324ea94df85ac4ec5a64a338e8 --- /dev/null +++ b/structures_3d/BDTALFQYXJBXHL-UHFFFAOYSA-N.sdf @@ -0,0 +1,108 @@ + + RDKit 3D + + 50 52 0 0 0 0 0 0 0 0999 V2000 + -2.8247 -1.7073 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6668 -0.4864 0.2331 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2738 0.2768 0.0305 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0823 1.3568 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2422 2.1115 0.9241 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2466 2.7833 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0973 1.7211 -1.5495 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2327 0.9732 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2732 0.7335 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3010 0.0304 -0.0814 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0641 -0.7174 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4126 1.1181 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5365 -0.9843 0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3801 -2.2053 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7574 -1.5337 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8752 -0.3125 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8642 -0.9958 1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8841 0.4299 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6839 -1.3899 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8329 -2.1140 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0898 -2.4625 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0632 0.9049 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9010 2.0839 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3492 2.8753 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1794 3.3426 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5723 3.5102 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1012 2.2084 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3487 0.2474 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0430 1.7035 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1954 1.2980 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1795 0.0055 -2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1701 -1.4661 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0728 -1.2439 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3502 1.6771 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3943 0.6697 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2135 -1.8585 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5432 -2.8101 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3005 -2.7966 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5491 -2.2889 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0704 -0.7142 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8292 -1.9888 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0243 0.5808 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8406 -0.0738 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6859 -1.0252 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7849 -1.5872 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9593 -0.1372 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0124 -1.6212 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8966 0.6666 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8085 1.3302 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7961 -0.1179 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 1 0 + 10 13 1 6 + 13 14 1 0 + 13 15 1 0 + 13 16 1 0 + 2 17 1 0 + 2 18 1 0 + 8 3 1 0 + 11 3 1 0 + 12 5 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 4 22 1 0 + 4 23 1 0 + 5 24 1 1 + 6 25 1 0 + 6 26 1 0 + 7 27 1 6 + 8 28 1 0 + 8 29 1 0 + 9 30 1 0 + 9 31 1 0 + 11 32 1 0 + 11 33 1 0 + 12 34 1 0 + 12 35 1 0 + 14 36 1 0 + 14 37 1 0 + 14 38 1 0 + 15 39 1 0 + 15 40 1 0 + 15 41 1 0 + 16 42 1 0 + 16 43 1 0 + 16 44 1 0 + 17 45 1 0 + 17 46 1 0 + 17 47 1 0 + 18 48 1 0 + 18 49 1 0 + 18 50 1 0 +M CHG 2 2 1 13 1 +M END diff --git a/structures_3d/BDTALFQYXJBXHL-UHFFFAOYSA-N.xyz b/structures_3d/BDTALFQYXJBXHL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..47f15c62cc68b15e874ea5442af497d118886b91 --- /dev/null +++ b/structures_3d/BDTALFQYXJBXHL-UHFFFAOYSA-N.xyz @@ -0,0 +1,52 @@ +50 + +C -2.824664 -1.707266 -0.693415 +N -2.666811 -0.486380 0.233102 +C -1.273834 0.276761 0.030540 +C -1.082297 1.356839 1.129251 +C 0.242225 2.111528 0.924086 +C 0.246596 2.783302 -0.453432 +C 0.097290 1.721076 -1.549517 +C -1.232657 0.973223 -1.356851 +C 1.273202 0.733461 -1.465829 +C 1.301010 0.030395 -0.081440 +C -0.064088 -0.717429 0.104754 +C 1.412608 1.118115 1.020751 +N 2.536533 -0.984252 0.006810 +C 2.380150 -2.205279 -0.919777 +C 2.757386 -1.533651 1.431797 +C 3.875245 -0.312530 -0.399168 +C -2.864248 -0.995751 1.676282 +C -3.884057 0.429902 -0.061728 +H -2.683915 -1.389923 -1.727903 +H -3.832865 -2.114043 -0.563837 +H -2.089787 -2.462521 -0.405303 +H -1.063231 0.904881 2.127306 +H -1.901012 2.083853 1.120071 +H 0.349187 2.875306 1.703141 +H 1.179430 3.342585 -0.595914 +H -0.572250 3.510194 -0.519733 +H 0.101209 2.208396 -2.531480 +H -1.348712 0.247377 -2.168760 +H -2.042962 1.703546 -1.457633 +H 2.195365 1.298016 -1.641950 +H 1.179486 0.005478 -2.278709 +H -0.170112 -1.466114 -0.686051 +H -0.072796 -1.243888 1.062746 +H 2.350246 1.677076 0.935191 +H 1.394279 0.669731 2.020431 +H 2.213518 -1.858522 -1.940893 +H 1.543177 -2.810144 -0.563295 +H 3.300478 -2.796580 -0.874082 +H 3.549061 -2.288941 1.393165 +H 3.070355 -0.714167 2.082799 +H 1.829203 -1.988798 1.781298 +H 4.024261 0.580818 0.208688 +H 3.840560 -0.073769 -1.464433 +H 4.685924 -1.025184 -0.215166 +H -3.784903 -1.587198 1.712118 +H -2.959264 -0.137225 2.345021 +H -2.012419 -1.621198 1.948392 +H -3.896561 0.666577 -1.127949 +H -3.808453 1.330249 0.549357 +H -4.796086 -0.117934 0.197151 diff --git a/structures_3d/BEFPIDGHGGBFIE-UHFFFAOYSA-L.pdb b/structures_3d/BEFPIDGHGGBFIE-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bd7311b06dee6576f06248ca2ab64a17c750d196 --- /dev/null +++ b/structures_3d/BEFPIDGHGGBFIE-UHFFFAOYSA-L.pdb @@ -0,0 +1,72 @@ +HETATM 1 O1 UNL 1 6.609 1.520 -0.589 1.00 0.00 O +HETATM 2 C1 UNL 1 6.746 0.218 -1.027 1.00 0.00 C +HETATM 3 C2 UNL 1 7.146 -0.734 0.059 1.00 0.00 C +HETATM 4 O2 UNL 1 6.274 -0.826 1.114 1.00 0.00 O +HETATM 5 C3 UNL 1 5.037 -1.247 0.697 1.00 0.00 C +HETATM 6 C4 UNL 1 4.034 -1.368 1.814 1.00 0.00 C +HETATM 7 O3 UNL 1 3.769 -0.225 2.505 1.00 0.00 O +HETATM 8 C5 UNL 1 3.265 0.827 1.798 1.00 0.00 C +HETATM 9 C6 UNL 1 1.933 0.527 1.112 1.00 0.00 C +HETATM 10 O4 UNL 1 0.956 0.181 1.989 1.00 0.00 O +HETATM 11 C7 UNL 1 -0.219 -0.140 1.358 1.00 0.00 C +HETATM 12 C8 UNL 1 -0.787 0.977 0.552 1.00 0.00 C +HETATM 13 N1 UNL 1 -2.040 0.631 -0.078 1.00 0.00 N +HETATM 14 C9 UNL 1 -3.309 0.797 0.446 1.00 0.00 C +HETATM 15 C10 UNL 1 -4.193 0.326 -0.503 1.00 0.00 C +HETATM 16 N2 UNL 1 -3.310 -0.057 -1.475 1.00 0.00 N +HETATM 17 N3 UNL 1 -2.174 0.060 -1.343 1.00 0.00 N +HETATM 18 PT1 UNL 1 -4.546 -0.604 -3.141 1.00 0.00 PT +HETATM 19 N4 UNL 1 -6.160 -0.289 -1.761 1.00 0.00 N +HETATM 20 C11 UNL 1 -5.608 0.185 -0.651 1.00 0.00 C +HETATM 21 C12 UNL 1 -6.571 0.484 0.333 1.00 0.00 C +HETATM 22 C13 UNL 1 -7.906 0.246 0.006 1.00 0.00 C +HETATM 23 C14 UNL 1 -8.323 -0.265 -1.229 1.00 0.00 C +HETATM 24 C15 UNL 1 -7.289 -0.552 -2.196 1.00 0.00 C +HETATM 25 CL1 UNL 1 -4.447 -1.038 -4.356 1.00 0.00 CL +HETATM 26 CL2 UNL 1 -4.502 -3.091 -1.774 1.00 0.00 CL +HETATM 27 H1 UNL 1 6.231 2.048 -1.336 1.00 0.00 H +HETATM 28 H2 UNL 1 5.878 -0.065 -1.619 1.00 0.00 H +HETATM 29 H3 UNL 1 7.619 0.238 -1.744 1.00 0.00 H +HETATM 30 H4 UNL 1 8.180 -0.501 0.352 1.00 0.00 H +HETATM 31 H5 UNL 1 7.208 -1.751 -0.420 1.00 0.00 H +HETATM 32 H6 UNL 1 5.175 -2.285 0.309 1.00 0.00 H +HETATM 33 H7 UNL 1 4.601 -0.669 -0.149 1.00 0.00 H +HETATM 34 H8 UNL 1 4.450 -2.102 2.536 1.00 0.00 H +HETATM 35 H9 UNL 1 3.137 -1.848 1.385 1.00 0.00 H +HETATM 36 H10 UNL 1 3.922 1.249 1.018 1.00 0.00 H +HETATM 37 H11 UNL 1 3.099 1.651 2.523 1.00 0.00 H +HETATM 38 H12 UNL 1 1.640 1.514 0.636 1.00 0.00 H +HETATM 39 H13 UNL 1 2.059 -0.275 0.360 1.00 0.00 H +HETATM 40 H14 UNL 1 -0.100 -1.031 0.675 1.00 0.00 H +HETATM 41 H15 UNL 1 -1.019 -0.458 2.070 1.00 0.00 H +HETATM 42 H16 UNL 1 -0.055 1.261 -0.248 1.00 0.00 H +HETATM 43 H17 UNL 1 -1.002 1.835 1.222 1.00 0.00 H +HETATM 44 H18 UNL 1 -3.619 1.195 1.374 1.00 0.00 H +HETATM 45 H19 UNL 1 -6.239 0.873 1.269 1.00 0.00 H +HETATM 46 H20 UNL 1 -8.673 0.476 0.767 1.00 0.00 H +HETATM 47 H21 UNL 1 -9.345 -0.449 -1.482 1.00 0.00 H +HETATM 48 H22 UNL 1 -7.534 -0.942 -3.156 1.00 0.00 H +CONECT 1 2 27 +CONECT 2 3 28 29 +CONECT 3 4 30 31 +CONECT 4 5 +CONECT 5 6 32 33 +CONECT 6 7 34 35 +CONECT 7 8 +CONECT 8 9 36 37 +CONECT 9 10 38 39 +CONECT 10 11 +CONECT 11 12 40 41 +CONECT 12 13 42 43 +CONECT 13 14 17 +CONECT 14 15 15 44 +CONECT 15 16 20 +CONECT 16 17 17 18 +CONECT 18 19 25 26 +CONECT 19 20 24 24 +CONECT 20 21 21 +CONECT 21 22 45 +CONECT 22 23 23 46 +CONECT 23 24 47 +CONECT 24 48 +END diff --git a/structures_3d/BEFPIDGHGGBFIE-UHFFFAOYSA-L.sdf b/structures_3d/BEFPIDGHGGBFIE-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f95deadc58914142728356ac9fad902be0195da0 --- /dev/null +++ b/structures_3d/BEFPIDGHGGBFIE-UHFFFAOYSA-L.sdf @@ -0,0 +1,110 @@ + + RDKit 3D + + 0 0 0 0 0 0 0 0 0 0999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 48 50 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 6.608641 1.520149 -0.588984 0 +M V30 2 C 6.746278 0.218029 -1.027176 0 +M V30 3 C 7.145576 -0.734082 0.059103 0 +M V30 4 O 6.273831 -0.826239 1.113667 0 +M V30 5 C 5.037175 -1.246991 0.696854 0 +M V30 6 C 4.033980 -1.367873 1.813977 0 +M V30 7 O 3.769148 -0.224632 2.505351 0 +M V30 8 C 3.264604 0.826804 1.797725 0 +M V30 9 C 1.933071 0.526722 1.112195 0 +M V30 10 O 0.955808 0.180903 1.989093 0 +M V30 11 C -0.219415 -0.140157 1.358060 0 +M V30 12 C -0.786625 0.976911 0.552224 0 +M V30 13 N -2.039559 0.631280 -0.078197 0 +M V30 14 C -3.309075 0.796963 0.445934 0 +M V30 15 C -4.192862 0.325594 -0.502519 0 +M V30 16 N -3.310175 -0.056972 -1.475225 0 +M V30 17 N -2.174108 0.060432 -1.343424 0 +M V30 18 Pt -4.545638 -0.604272 -3.140878 0 VAL=4 +M V30 19 N -6.159745 -0.289136 -1.761436 0 +M V30 20 C -5.607562 0.184874 -0.650829 0 +M V30 21 C -6.570974 0.483919 0.332711 0 +M V30 22 C -7.905749 0.245994 0.005644 0 +M V30 23 C -8.323240 -0.265401 -1.228769 0 +M V30 24 C -7.288814 -0.551571 -2.195711 0 +M V30 25 Cl -4.446993 -1.037955 -4.355821 0 +M V30 26 Cl -4.501920 -3.090779 -1.773980 0 +M V30 27 H 6.231045 2.047811 -1.336425 0 +M V30 28 H 5.878102 -0.064891 -1.619135 0 +M V30 29 H 7.618750 0.237582 -1.744390 0 +M V30 30 H 8.180041 -0.500635 0.352064 0 +M V30 31 H 7.207663 -1.751369 -0.419507 0 +M V30 32 H 5.175292 -2.285357 0.309381 0 +M V30 33 H 4.600792 -0.669499 -0.148925 0 +M V30 34 H 4.450404 -2.102349 2.535548 0 +M V30 35 H 3.136791 -1.848118 1.384958 0 +M V30 36 H 3.921744 1.249496 1.017583 0 +M V30 37 H 3.098954 1.651481 2.522871 0 +M V30 38 H 1.639520 1.513503 0.635746 0 +M V30 39 H 2.059187 -0.275156 0.359573 0 +M V30 40 H -0.099667 -1.030893 0.674501 0 +M V30 41 H -1.018562 -0.458216 2.070317 0 +M V30 42 H -0.054849 1.260815 -0.247656 0 +M V30 43 H -1.001626 1.835063 1.222253 0 +M V30 44 H -3.618605 1.194929 1.373666 0 +M V30 45 H -6.238806 0.872998 1.269351 0 +M V30 46 H -8.673172 0.475864 0.767153 0 +M V30 47 H -9.345134 -0.448743 -1.482158 0 +M V30 48 H -7.533519 -0.942391 -3.156360 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 1 11 12 +M V30 12 1 12 13 +M V30 13 1 13 14 +M V30 14 2 14 15 +M V30 15 1 15 16 +M V30 16 2 16 17 +M V30 17 9 16 18 +M V30 18 9 19 18 +M V30 19 1 19 20 +M V30 20 2 20 21 +M V30 21 1 21 22 +M V30 22 2 22 23 +M V30 23 1 23 24 +M V30 24 1 18 25 +M V30 25 1 18 26 +M V30 26 1 17 13 +M V30 27 2 24 19 +M V30 28 1 20 15 +M V30 29 1 1 27 +M V30 30 1 2 28 +M V30 31 1 2 29 +M V30 32 1 3 30 +M V30 33 1 3 31 +M V30 34 1 5 32 +M V30 35 1 5 33 +M V30 36 1 6 34 +M V30 37 1 6 35 +M V30 38 1 8 36 +M V30 39 1 8 37 +M V30 40 1 9 38 +M V30 41 1 9 39 +M V30 42 1 11 40 +M V30 43 1 11 41 +M V30 44 1 12 42 +M V30 45 1 12 43 +M V30 46 1 14 44 +M V30 47 1 21 45 +M V30 48 1 22 46 +M V30 49 1 23 47 +M V30 50 1 24 48 +M V30 END BOND +M V30 END CTAB +M END diff --git a/structures_3d/BEFPIDGHGGBFIE-UHFFFAOYSA-L.xyz b/structures_3d/BEFPIDGHGGBFIE-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6e002f4c1d2975d00b6c7002f46d11a0dd424044 --- /dev/null +++ b/structures_3d/BEFPIDGHGGBFIE-UHFFFAOYSA-L.xyz @@ -0,0 +1,50 @@ +48 + +O 6.608641 1.520149 -0.588984 +C 6.746278 0.218029 -1.027176 +C 7.145576 -0.734082 0.059103 +O 6.273831 -0.826239 1.113667 +C 5.037175 -1.246991 0.696854 +C 4.033980 -1.367873 1.813977 +O 3.769148 -0.224632 2.505351 +C 3.264604 0.826804 1.797725 +C 1.933071 0.526722 1.112195 +O 0.955808 0.180903 1.989093 +C -0.219415 -0.140157 1.358060 +C -0.786625 0.976911 0.552224 +N -2.039559 0.631280 -0.078197 +C -3.309075 0.796963 0.445934 +C -4.192862 0.325594 -0.502519 +N -3.310175 -0.056972 -1.475225 +N -2.174108 0.060432 -1.343424 +Pt -4.545638 -0.604272 -3.140878 +N -6.159745 -0.289136 -1.761436 +C -5.607562 0.184874 -0.650829 +C -6.570974 0.483919 0.332711 +C -7.905749 0.245994 0.005644 +C -8.323240 -0.265401 -1.228769 +C -7.288814 -0.551571 -2.195711 +Cl -4.446993 -1.037955 -4.355821 +Cl -4.501920 -3.090779 -1.773980 +H 6.231045 2.047811 -1.336425 +H 5.878102 -0.064891 -1.619135 +H 7.618750 0.237582 -1.744390 +H 8.180041 -0.500635 0.352064 +H 7.207663 -1.751369 -0.419507 +H 5.175292 -2.285357 0.309381 +H 4.600792 -0.669499 -0.148925 +H 4.450404 -2.102349 2.535548 +H 3.136791 -1.848118 1.384958 +H 3.921744 1.249496 1.017583 +H 3.098954 1.651481 2.522871 +H 1.639520 1.513503 0.635746 +H 2.059187 -0.275156 0.359573 +H -0.099667 -1.030893 0.674501 +H -1.018562 -0.458216 2.070317 +H -0.054849 1.260815 -0.247656 +H -1.001626 1.835063 1.222253 +H -3.618605 1.194929 1.373666 +H -6.238806 0.872998 1.269351 +H -8.673172 0.475864 0.767153 +H -9.345134 -0.448743 -1.482158 +H -7.533519 -0.942391 -3.156360 diff --git a/structures_3d/BEOOHQFXGBMRKU-UHFFFAOYSA-N.pdb b/structures_3d/BEOOHQFXGBMRKU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7f3b6860ba6eafc5eefa2b5a6f28c1781032a7da --- /dev/null +++ b/structures_3d/BEOOHQFXGBMRKU-UHFFFAOYSA-N.pdb @@ -0,0 +1,7 @@ +HETATM 1 B1 UNL 1 -3.202 1.297 -0.761 1.00 0.00 B1- +HETATM 2 C1 UNL 1 -2.631 0.845 0.604 1.00 0.00 C +HETATM 3 N1 UNL 1 -2.196 0.516 1.624 1.00 0.00 N +HETATM 4 NA1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 NA1+ +CONECT 1 2 +CONECT 2 3 3 3 +END diff --git a/structures_3d/BEOOHQFXGBMRKU-UHFFFAOYSA-N.sdf b/structures_3d/BEOOHQFXGBMRKU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bb5cf9bbf5b134a6ca7f375754f02e5053ab9832 --- /dev/null +++ b/structures_3d/BEOOHQFXGBMRKU-UHFFFAOYSA-N.sdf @@ -0,0 +1,13 @@ + + RDKit 3D + + 4 2 0 0 0 0 0 0 0 0999 V2000 + -3.2017 1.2969 -0.7606 B 0 0 0 0 0 1 0 0 0 0 0 0 + -2.6310 0.8452 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1958 0.5164 1.6245 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Na 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 1 0 + 2 3 3 0 +M CHG 2 1 -1 4 1 +M RAD 1 1 2 +M END diff --git a/structures_3d/BEOOHQFXGBMRKU-UHFFFAOYSA-N.xyz b/structures_3d/BEOOHQFXGBMRKU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d2b760fd67ae6bb6cc042132e7388133dafba385 --- /dev/null +++ b/structures_3d/BEOOHQFXGBMRKU-UHFFFAOYSA-N.xyz @@ -0,0 +1,6 @@ +4 + +B -3.201734 1.296922 -0.760627 +C -2.631000 0.845231 0.604170 +N -2.195841 0.516410 1.624460 +Na -4.990559 0.713629 -2.431906 diff --git a/structures_3d/BEYOBVMPDRKTNR-UHFFFAOYSA-N.pdb b/structures_3d/BEYOBVMPDRKTNR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..75f9a857d351bd78f6e52861f1872337f5233fee --- /dev/null +++ b/structures_3d/BEYOBVMPDRKTNR-UHFFFAOYSA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 O1 UNL 1 5.521 0.728 -0.119 1.00 0.00 O +HETATM 2 C1 UNL 1 4.195 0.413 -0.132 1.00 0.00 C +HETATM 3 C2 UNL 1 3.664 -0.525 0.749 1.00 0.00 C +HETATM 4 C3 UNL 1 2.298 -0.816 0.697 1.00 0.00 C +HETATM 5 C4 UNL 1 1.462 -0.168 -0.220 1.00 0.00 C +HETATM 6 C5 UNL 1 2.021 0.764 -1.106 1.00 0.00 C +HETATM 7 C6 UNL 1 3.385 1.058 -1.059 1.00 0.00 C +HETATM 8 N1 UNL 1 0.098 -0.508 -0.265 1.00 0.00 N +HETATM 9 N2 UNL 1 -0.613 0.487 0.000 1.00 0.00 N +HETATM 10 C7 UNL 1 -1.978 0.148 -0.034 1.00 0.00 C +HETATM 11 C8 UNL 1 -2.597 -0.317 -1.203 1.00 0.00 C +HETATM 12 C9 UNL 1 -3.961 -0.617 -1.215 1.00 0.00 C +HETATM 13 C10 UNL 1 -4.721 -0.444 -0.059 1.00 0.00 C +HETATM 14 C11 UNL 1 -4.120 0.030 1.106 1.00 0.00 C +HETATM 15 C12 UNL 1 -2.755 0.328 1.115 1.00 0.00 C +HETATM 16 H1 UNL 1 5.958 0.210 0.576 1.00 0.00 H +HETATM 17 H2 UNL 1 4.289 -1.037 1.473 1.00 0.00 H +HETATM 18 H3 UNL 1 1.875 -1.550 1.378 1.00 0.00 H +HETATM 19 H4 UNL 1 1.387 1.263 -1.834 1.00 0.00 H +HETATM 20 H5 UNL 1 3.812 1.785 -1.743 1.00 0.00 H +HETATM 21 H6 UNL 1 -2.009 -0.446 -2.107 1.00 0.00 H +HETATM 22 H7 UNL 1 -4.428 -0.981 -2.125 1.00 0.00 H +HETATM 23 H8 UNL 1 -5.783 -0.677 -0.067 1.00 0.00 H +HETATM 24 H9 UNL 1 -4.711 0.169 2.007 1.00 0.00 H +HETATM 25 H10 UNL 1 -2.289 0.702 2.023 1.00 0.00 H +CONECT 1 2 16 +CONECT 2 3 7 7 +CONECT 3 4 4 17 +CONECT 4 5 18 +CONECT 5 6 6 8 +CONECT 6 7 19 +CONECT 7 20 +CONECT 8 9 9 +CONECT 9 10 +CONECT 10 11 11 15 +CONECT 11 12 21 +CONECT 12 13 13 22 +CONECT 13 14 23 +CONECT 14 15 15 24 +CONECT 15 25 +END diff --git a/structures_3d/BEYOBVMPDRKTNR-UHFFFAOYSA-N.sdf b/structures_3d/BEYOBVMPDRKTNR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..762f6cd1b3024ea7793ccc0daa80b9da802d174e --- /dev/null +++ b/structures_3d/BEYOBVMPDRKTNR-UHFFFAOYSA-N.sdf @@ -0,0 +1,56 @@ + + RDKit 3D + + 25 26 0 0 0 0 0 0 0 0999 V2000 + 5.5206 0.7281 -0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1947 0.4127 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6645 -0.5250 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2981 -0.8157 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4618 -0.1681 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0206 0.7640 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3850 1.0581 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0976 -0.5079 -0.2647 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6125 0.4874 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9777 0.1479 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5968 -0.3169 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9610 -0.6166 -1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7209 -0.4445 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1196 0.0297 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7550 0.3283 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9578 0.2099 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2894 -1.0373 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8752 -1.5502 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3867 1.2630 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8121 1.7852 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0085 -0.4457 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4285 -0.9814 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7830 -0.6768 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7114 0.1694 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2893 0.7024 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 2 3 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 7 2 2 0 + 15 10 1 0 + 1 16 1 0 + 3 17 1 0 + 4 18 1 0 + 6 19 1 0 + 7 20 1 0 + 11 21 1 0 + 12 22 1 0 + 13 23 1 0 + 14 24 1 0 + 15 25 1 0 +M END diff --git a/structures_3d/BEYOBVMPDRKTNR-UHFFFAOYSA-N.xyz b/structures_3d/BEYOBVMPDRKTNR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6bbe182aae983006539af8fc697f5cfddee5eccf --- /dev/null +++ b/structures_3d/BEYOBVMPDRKTNR-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +O 5.520643 0.728126 -0.119233 +C 4.194710 0.412718 -0.131591 +C 3.664468 -0.525014 0.748658 +C 2.298117 -0.815690 0.697352 +C 1.461839 -0.168117 -0.220357 +C 2.020612 0.764042 -1.105775 +C 3.384961 1.058054 -1.058708 +N 0.097600 -0.507938 -0.264733 +N -0.612518 0.487403 0.000090 +C -1.977662 0.147858 -0.034122 +C -2.596815 -0.316930 -1.202623 +C -3.961009 -0.616627 -1.214540 +C -4.720934 -0.444457 -0.058596 +C -4.119587 0.029736 1.106373 +C -2.754969 0.328350 1.114979 +H 5.957838 0.209876 0.576142 +H 4.289443 -1.037340 1.472874 +H 1.875204 -1.550191 1.378044 +H 1.386650 1.263030 -1.833743 +H 3.812057 1.785187 -1.743260 +H -2.008549 -0.445731 -2.107366 +H -4.428483 -0.981448 -2.125341 +H -5.782963 -0.676754 -0.066579 +H -4.711368 0.169412 2.007225 +H -2.289286 0.702447 2.022967 diff --git a/structures_3d/BFPMFSIKCACIHV-UHFFFAOYSA-L.pdb b/structures_3d/BFPMFSIKCACIHV-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5b4d60b92311e475c11b9b79f1a9a4824ae3fb42 --- /dev/null +++ b/structures_3d/BFPMFSIKCACIHV-UHFFFAOYSA-L.pdb @@ -0,0 +1,61 @@ +HETATM 1 O1 UNL 1 0.224 -0.208 -4.071 1.00 0.00 O1- +HETATM 2 C1 UNL 1 -0.226 0.212 -2.958 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.751 -0.082 -2.704 1.00 0.00 C +HETATM 4 N1 UNL 1 -2.007 -0.573 -1.324 1.00 0.00 N +HETATM 5 C3 UNL 1 -3.437 -0.429 -0.925 1.00 0.00 C +HETATM 6 C4 UNL 1 -4.442 -1.390 -1.635 1.00 0.00 C +HETATM 7 O2 UNL 1 -4.607 -2.521 -1.077 1.00 0.00 O1- +HETATM 8 O3 UNL 1 -5.054 -0.916 -2.639 1.00 0.00 O +HETATM 9 C5 UNL 1 -1.473 -1.927 -1.112 1.00 0.00 C +HETATM 10 C6 UNL 1 -1.113 -2.185 0.368 1.00 0.00 C +HETATM 11 N2 UNL 1 -0.079 -1.249 0.814 1.00 0.00 N +HETATM 12 C7 UNL 1 -0.462 -0.161 1.591 1.00 0.00 C +HETATM 13 C8 UNL 1 0.522 0.939 1.724 1.00 0.00 C +HETATM 14 C9 UNL 1 0.152 2.122 2.379 1.00 0.00 C +HETATM 15 C10 UNL 1 1.071 3.158 2.526 1.00 0.00 C +HETATM 16 C11 UNL 1 2.364 3.014 2.021 1.00 0.00 C +HETATM 17 C12 UNL 1 2.751 1.834 1.363 1.00 0.00 C +HETATM 18 C13 UNL 1 4.048 1.679 0.847 1.00 0.00 C +HETATM 19 C14 UNL 1 4.419 0.506 0.189 1.00 0.00 C +HETATM 20 C15 UNL 1 3.496 -0.527 0.044 1.00 0.00 C +HETATM 21 C16 UNL 1 2.199 -0.388 0.555 1.00 0.00 C +HETATM 22 C17 UNL 1 1.228 -1.495 0.398 1.00 0.00 C +HETATM 23 O4 UNL 1 1.631 -2.590 0.001 1.00 0.00 O +HETATM 24 C18 UNL 1 1.813 0.784 1.211 1.00 0.00 C +HETATM 25 O5 UNL 1 -1.499 -0.096 2.251 1.00 0.00 O +HETATM 26 O6 UNL 1 0.404 0.857 -2.063 1.00 0.00 O +HETATM 27 H1 UNL 1 -2.133 -0.791 -3.448 1.00 0.00 H +HETATM 28 H2 UNL 1 -2.261 0.876 -2.860 1.00 0.00 H +HETATM 29 H3 UNL 1 -3.757 0.607 -1.091 1.00 0.00 H +HETATM 30 H4 UNL 1 -3.525 -0.584 0.157 1.00 0.00 H +HETATM 31 H5 UNL 1 -0.551 -2.059 -1.692 1.00 0.00 H +HETATM 32 H6 UNL 1 -2.149 -2.706 -1.479 1.00 0.00 H +HETATM 33 H7 UNL 1 -0.729 -3.207 0.467 1.00 0.00 H +HETATM 34 H8 UNL 1 -2.002 -2.112 1.003 1.00 0.00 H +HETATM 35 H9 UNL 1 -0.862 2.236 2.755 1.00 0.00 H +HETATM 36 H10 UNL 1 0.773 4.079 3.016 1.00 0.00 H +HETATM 37 H11 UNL 1 3.065 3.836 2.130 1.00 0.00 H +HETATM 38 H12 UNL 1 4.774 2.483 0.935 1.00 0.00 H +HETATM 39 H13 UNL 1 5.413 0.404 -0.233 1.00 0.00 H +HETATM 40 H14 UNL 1 3.770 -1.431 -0.496 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 26 26 +CONECT 3 4 27 28 +CONECT 4 5 9 +CONECT 5 6 29 30 +CONECT 6 7 8 8 +CONECT 9 10 31 32 +CONECT 10 11 33 34 +CONECT 11 12 22 +CONECT 12 13 25 25 +CONECT 13 14 24 24 +CONECT 14 15 15 35 +CONECT 15 16 36 +CONECT 16 17 17 37 +CONECT 17 18 24 +CONECT 18 19 19 38 +CONECT 19 20 39 +CONECT 20 21 21 40 +CONECT 21 22 24 +CONECT 22 23 23 +END diff --git a/structures_3d/BFPMFSIKCACIHV-UHFFFAOYSA-L.sdf b/structures_3d/BFPMFSIKCACIHV-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..80d4a471ee0d8ffb8631c4f4425fb8c4b4a19a0d --- /dev/null +++ b/structures_3d/BFPMFSIKCACIHV-UHFFFAOYSA-L.sdf @@ -0,0 +1,88 @@ + + RDKit 3D + + 40 42 0 0 0 0 0 0 0 0999 V2000 + 0.2240 -0.2081 -4.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2260 0.2118 -2.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7513 -0.0820 -2.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0073 -0.5727 -1.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4370 -0.4289 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4420 -1.3899 -1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6068 -2.5206 -1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0540 -0.9158 -2.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4728 -1.9275 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1126 -2.1851 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0786 -1.2492 0.8141 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4616 -0.1606 1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5224 0.9391 1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1521 2.1218 2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0709 3.1578 2.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3635 3.0137 2.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7508 1.8343 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0483 1.6789 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4186 0.5058 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4962 -0.5271 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1989 -0.3879 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2284 -1.4949 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6313 -2.5897 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8131 0.7840 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4992 -0.0958 2.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4037 0.8567 -2.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1326 -0.7913 -3.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2614 0.8764 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7569 0.6075 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5251 -0.5844 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5510 -2.0593 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1487 -2.7055 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7293 -3.2075 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0016 -2.1119 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8625 2.2360 2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7730 4.0795 3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0653 3.8365 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7742 2.4828 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4135 0.4037 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7699 -1.4306 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 2 0 + 4 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 21 24 1 0 + 12 25 2 0 + 2 26 2 0 + 22 11 1 0 + 24 13 2 0 + 24 17 1 0 + 3 27 1 0 + 3 28 1 0 + 5 29 1 0 + 5 30 1 0 + 9 31 1 0 + 9 32 1 0 + 10 33 1 0 + 10 34 1 0 + 14 35 1 0 + 15 36 1 0 + 16 37 1 0 + 18 38 1 0 + 19 39 1 0 + 20 40 1 0 +M CHG 2 1 -1 7 -1 +M END diff --git a/structures_3d/BFPMFSIKCACIHV-UHFFFAOYSA-L.xyz b/structures_3d/BFPMFSIKCACIHV-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1530b40a468bfcca06a0a40f012a618ea6d73c5f --- /dev/null +++ b/structures_3d/BFPMFSIKCACIHV-UHFFFAOYSA-L.xyz @@ -0,0 +1,42 @@ +40 + +O 0.224038 -0.208126 -4.070648 +C -0.226045 0.211830 -2.957934 +C -1.751299 -0.082016 -2.703872 +N -2.007309 -0.572673 -1.323975 +C -3.437027 -0.428921 -0.924967 +C -4.441983 -1.389949 -1.634796 +O -4.606789 -2.520554 -1.076829 +O -5.054025 -0.915802 -2.639098 +C -1.472842 -1.927462 -1.111965 +C -1.112632 -2.185080 0.368171 +N -0.078559 -1.249194 0.814076 +C -0.461603 -0.160608 1.590950 +C 0.522396 0.939125 1.724006 +C 0.152141 2.121809 2.379424 +C 1.070937 3.157768 2.525545 +C 2.363541 3.013701 2.021165 +C 2.750836 1.834274 1.363001 +C 4.048340 1.678950 0.846889 +C 4.418587 0.505759 0.188979 +C 3.496180 -0.527116 0.043885 +C 2.198934 -0.387918 0.554791 +C 1.228442 -1.494939 0.398175 +O 1.631273 -2.589673 0.001092 +C 1.813131 0.784003 1.211081 +O -1.499198 -0.095755 2.251238 +O 0.403722 0.856665 -2.063086 +H -2.132574 -0.791340 -3.447874 +H -2.261358 0.876436 -2.860264 +H -3.756888 0.607481 -1.090944 +H -3.525142 -0.584361 0.156776 +H -0.551029 -2.059290 -1.692373 +H -2.148656 -2.705539 -1.478938 +H -0.729333 -3.207466 0.466797 +H -2.001614 -2.111872 1.002689 +H -0.862482 2.235991 2.754648 +H 0.772964 4.079477 3.015908 +H 3.065322 3.836475 2.129537 +H 4.774226 2.482830 0.934929 +H 5.413487 0.403714 -0.233438 +H 3.769891 -1.430635 -0.496048 diff --git a/structures_3d/BFPYWIDHMRZLRN-SLHNCBLASA-N.pdb b/structures_3d/BFPYWIDHMRZLRN-SLHNCBLASA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..98d98f61e80582b60401b8999af520d5a1e1403f --- /dev/null +++ b/structures_3d/BFPYWIDHMRZLRN-SLHNCBLASA-N.pdb @@ -0,0 +1,69 @@ +HETATM 1 C1 UNL 1 -2.547 -1.067 -1.657 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.053 -0.296 -0.408 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.124 0.840 -0.920 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.092 1.365 0.068 1.00 0.00 C +HETATM 5 C5 UNL 1 0.747 0.281 0.781 1.00 0.00 C +HETATM 6 C6 UNL 1 0.243 -1.162 0.546 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.298 -1.266 0.561 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.862 -0.999 1.977 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.731 0.244 1.877 1.00 0.00 C +HETATM 10 C10 UNL 1 -3.273 0.185 0.453 1.00 0.00 C +HETATM 11 C11 UNL 1 -3.875 1.462 0.040 1.00 0.00 C +HETATM 12 C12 UNL 1 -4.385 2.498 -0.289 1.00 0.00 C +HETATM 13 O1 UNL 1 -4.302 -0.812 0.445 1.00 0.00 O +HETATM 14 C13 UNL 1 0.860 -1.783 -0.716 1.00 0.00 C +HETATM 15 C14 UNL 1 2.379 -1.845 -0.594 1.00 0.00 C +HETATM 16 C15 UNL 1 2.987 -0.536 -0.166 1.00 0.00 C +HETATM 17 C16 UNL 1 2.236 0.448 0.504 1.00 0.00 C +HETATM 18 C17 UNL 1 2.886 1.618 0.941 1.00 0.00 C +HETATM 19 C18 UNL 1 4.248 1.817 0.711 1.00 0.00 C +HETATM 20 C19 UNL 1 4.974 0.838 0.048 1.00 0.00 C +HETATM 21 C20 UNL 1 4.359 -0.331 -0.383 1.00 0.00 C +HETATM 22 O2 UNL 1 6.308 0.983 -0.195 1.00 0.00 O +HETATM 23 H1 UNL 1 -3.155 -0.420 -2.299 1.00 0.00 H +HETATM 24 H2 UNL 1 -3.152 -1.941 -1.392 1.00 0.00 H +HETATM 25 H3 UNL 1 -1.709 -1.438 -2.256 1.00 0.00 H +HETATM 26 H4 UNL 1 -1.711 1.683 -1.301 1.00 0.00 H +HETATM 27 H5 UNL 1 -0.574 0.497 -1.805 1.00 0.00 H +HETATM 28 H6 UNL 1 0.550 2.074 -0.470 1.00 0.00 H +HETATM 29 H7 UNL 1 -0.599 1.974 0.825 1.00 0.00 H +HETATM 30 H8 UNL 1 0.639 0.468 1.860 1.00 0.00 H +HETATM 31 H9 UNL 1 0.611 -1.774 1.385 1.00 0.00 H +HETATM 32 H10 UNL 1 -1.557 -2.307 0.318 1.00 0.00 H +HETATM 33 H11 UNL 1 -2.482 -1.853 2.278 1.00 0.00 H +HETATM 34 H12 UNL 1 -1.093 -0.888 2.749 1.00 0.00 H +HETATM 35 H13 UNL 1 -2.138 1.144 2.062 1.00 0.00 H +HETATM 36 H14 UNL 1 -3.524 0.216 2.633 1.00 0.00 H +HETATM 37 H15 UNL 1 -4.838 3.416 -0.587 1.00 0.00 H +HETATM 38 H16 UNL 1 -5.072 -0.429 0.899 1.00 0.00 H +HETATM 39 H17 UNL 1 0.475 -2.798 -0.868 1.00 0.00 H +HETATM 40 H18 UNL 1 0.604 -1.215 -1.614 1.00 0.00 H +HETATM 41 H19 UNL 1 2.656 -2.609 0.142 1.00 0.00 H +HETATM 42 H20 UNL 1 2.795 -2.153 -1.561 1.00 0.00 H +HETATM 43 H21 UNL 1 2.325 2.387 1.468 1.00 0.00 H +HETATM 44 H22 UNL 1 4.718 2.732 1.058 1.00 0.00 H +HETATM 45 H23 UNL 1 4.956 -1.088 -0.886 1.00 0.00 H +HETATM 46 H24 UNL 1 6.593 1.841 0.158 1.00 0.00 H +CONECT 1 2 23 24 25 +CONECT 2 3 7 10 +CONECT 3 4 26 27 +CONECT 4 5 28 29 +CONECT 5 6 17 30 +CONECT 6 7 14 31 +CONECT 7 8 32 +CONECT 8 9 33 34 +CONECT 9 10 35 36 +CONECT 10 11 13 +CONECT 11 12 12 12 +CONECT 12 37 +CONECT 13 38 +CONECT 14 15 39 40 +CONECT 15 16 41 42 +CONECT 16 17 17 21 +CONECT 17 18 +CONECT 18 19 19 43 +CONECT 19 20 44 +CONECT 20 21 21 22 +CONECT 21 45 +CONECT 22 46 +END diff --git a/structures_3d/BFPYWIDHMRZLRN-SLHNCBLASA-N.sdf b/structures_3d/BFPYWIDHMRZLRN-SLHNCBLASA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6e4389a9838361094be34ebbfcc433056175922f --- /dev/null +++ b/structures_3d/BFPYWIDHMRZLRN-SLHNCBLASA-N.sdf @@ -0,0 +1,100 @@ + + RDKit 3D + + 46 49 0 0 0 0 0 0 0 0999 V2000 + -2.5472 -1.0669 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0534 -0.2964 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1240 0.8395 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0915 1.3647 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7468 0.2810 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2429 -1.1621 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2976 -1.2665 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8615 -0.9991 1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7314 0.2444 1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2730 0.1850 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8746 1.4618 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3853 2.4985 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3023 -0.8119 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8604 -1.7828 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3787 -1.8451 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9866 -0.5361 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2363 0.4476 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8860 1.6183 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2481 1.8171 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9737 0.8379 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3590 -0.3311 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3076 0.9826 -0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1548 -0.4202 -2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1515 -1.9412 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7089 -1.4384 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7110 1.6828 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5741 0.4969 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5497 2.0745 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5988 1.9740 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6388 0.4685 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6112 -1.7741 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5573 -2.3066 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4824 -1.8530 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0935 -0.8880 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1383 1.1444 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5243 0.2161 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8376 3.4162 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0724 -0.4285 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4747 -2.7981 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6037 -1.2146 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6562 -2.6094 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7953 -2.1532 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3246 2.3872 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7179 2.7315 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9556 -1.0883 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5929 1.8409 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 3 0 + 10 13 1 0 + 6 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 7 2 1 0 + 10 2 1 0 + 17 5 1 0 + 21 16 1 0 + 1 23 1 0 + 1 24 1 0 + 1 25 1 0 + 3 26 1 0 + 3 27 1 0 + 4 28 1 0 + 4 29 1 0 + 5 30 1 0 + 6 31 1 0 + 7 32 1 0 + 8 33 1 0 + 8 34 1 0 + 9 35 1 0 + 9 36 1 0 + 12 37 1 0 + 13 38 1 0 + 14 39 1 0 + 14 40 1 0 + 15 41 1 0 + 15 42 1 0 + 18 43 1 0 + 19 44 1 0 + 21 45 1 0 + 22 46 1 0 +M END diff --git a/structures_3d/BFPYWIDHMRZLRN-SLHNCBLASA-N.xyz b/structures_3d/BFPYWIDHMRZLRN-SLHNCBLASA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..577d956a634ff0acf0d4bb09902f348ce894ff1f --- /dev/null +++ b/structures_3d/BFPYWIDHMRZLRN-SLHNCBLASA-N.xyz @@ -0,0 +1,48 @@ +46 + +C -2.547165 -1.066936 -1.656621 +C -2.053426 -0.296379 -0.407596 +C -1.123973 0.839529 -0.919884 +C -0.091525 1.364738 0.068453 +C 0.746846 0.280985 0.780817 +C 0.242883 -1.162083 0.546372 +C -1.297559 -1.266455 0.560753 +C -1.861526 -0.999071 1.976984 +C -2.731386 0.244370 1.876890 +C -3.273021 0.184958 0.453043 +C -3.874580 1.461807 0.040075 +C -4.385288 2.498496 -0.288566 +O -4.302259 -0.811928 0.445177 +C 0.860370 -1.782809 -0.716200 +C 2.378734 -1.845140 -0.594426 +C 2.986614 -0.536096 -0.165746 +C 2.236252 0.447583 0.503640 +C 2.886009 1.618324 0.941183 +C 4.248086 1.817144 0.711169 +C 4.973733 0.837876 0.048280 +C 4.358960 -0.331053 -0.382762 +O 6.307586 0.982633 -0.194898 +H -3.154809 -0.420196 -2.299275 +H -3.151550 -1.941159 -1.391850 +H -1.708949 -1.438367 -2.255716 +H -1.710979 1.682844 -1.300518 +H -0.574054 0.496940 -1.804707 +H 0.549652 2.074475 -0.470244 +H -0.598819 1.973987 0.824735 +H 0.638778 0.468490 1.859829 +H 0.611202 -1.774142 1.384744 +H -1.557304 -2.306577 0.318378 +H -2.482425 -1.852954 2.277785 +H -1.093459 -0.888041 2.748627 +H -2.138292 1.144362 2.061988 +H -3.524299 0.216135 2.633432 +H -4.837610 3.416203 -0.587146 +H -5.072392 -0.428502 0.898539 +H 0.474718 -2.798109 -0.868186 +H 0.603746 -1.214642 -1.613501 +H 2.656181 -2.609351 0.142390 +H 2.795319 -2.153249 -1.561058 +H 2.324649 2.387223 1.468470 +H 4.717871 2.731530 1.057723 +H 4.955556 -1.088278 -0.885733 +H 6.592905 1.840885 0.158101 diff --git a/structures_3d/BGARROUSYWXSED-UHFFFAOYSA-N.pdb b/structures_3d/BGARROUSYWXSED-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..526e2566f7ddaec991f5d2bc142d35a319142677 --- /dev/null +++ b/structures_3d/BGARROUSYWXSED-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 HG1 UNL 1 0.000 0.000 0.000 1.00 0.00 HG1+ +END diff --git a/structures_3d/BGARROUSYWXSED-UHFFFAOYSA-N.sdf b/structures_3d/BGARROUSYWXSED-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3f5dc47a1ba525b84168d28601e593116e61f65f --- /dev/null +++ b/structures_3d/BGARROUSYWXSED-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Hg 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/BGARROUSYWXSED-UHFFFAOYSA-N.xyz b/structures_3d/BGARROUSYWXSED-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e26cb15f0f9caa17689d0a02d84c4dc77f2f79db --- /dev/null +++ b/structures_3d/BGARROUSYWXSED-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Hg 0.000000 0.000000 0.000000 diff --git a/structures_3d/BGDKAVGWHJFAGW-UHFFFAOYSA-O.pdb b/structures_3d/BGDKAVGWHJFAGW-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ea115e09cbb3fe1b4f02f29671df1931306acdc --- /dev/null +++ b/structures_3d/BGDKAVGWHJFAGW-UHFFFAOYSA-O.pdb @@ -0,0 +1,63 @@ +HETATM 1 C1 UNL 1 0.350 -4.380 0.405 1.00 0.00 C +HETATM 2 C2 UNL 1 0.691 -3.194 -0.484 1.00 0.00 C +HETATM 3 N1 UNL 1 0.145 -1.940 0.046 1.00 0.00 N +HETATM 4 C3 UNL 1 0.915 -1.243 0.983 1.00 0.00 C +HETATM 5 C4 UNL 1 0.339 0.025 1.646 1.00 0.00 C +HETATM 6 C5 UNL 1 0.589 1.292 0.833 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.382 2.309 0.832 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.170 3.498 0.132 1.00 0.00 C +HETATM 9 C8 UNL 1 1.017 3.691 -0.570 1.00 0.00 C +HETATM 10 C9 UNL 1 1.997 2.700 -0.564 1.00 0.00 C +HETATM 11 C10 UNL 1 1.790 1.512 0.140 1.00 0.00 C +HETATM 12 C11 UNL 1 0.927 0.187 3.060 1.00 0.00 C +HETATM 13 O1 UNL 1 0.180 -0.624 3.969 1.00 0.00 O +HETATM 14 O2 UNL 1 2.072 -1.605 1.224 1.00 0.00 O +HETATM 15 C12 UNL 1 -1.232 -1.618 -0.324 1.00 0.00 C +HETATM 16 C13 UNL 1 -1.328 -0.475 -1.318 1.00 0.00 C +HETATM 17 C14 UNL 1 -2.473 0.332 -1.342 1.00 0.00 C +HETATM 18 C15 UNL 1 -2.538 1.406 -2.222 1.00 0.00 C +HETATM 19 N2 UNL 1 -1.516 1.655 -3.054 1.00 0.00 N1+ +HETATM 20 C16 UNL 1 -0.415 0.890 -3.087 1.00 0.00 C +HETATM 21 C17 UNL 1 -0.305 -0.200 -2.235 1.00 0.00 C +HETATM 22 H1 UNL 1 -0.734 -4.498 0.505 1.00 0.00 H +HETATM 23 H2 UNL 1 0.757 -5.303 -0.019 1.00 0.00 H +HETATM 24 H3 UNL 1 0.765 -4.252 1.410 1.00 0.00 H +HETATM 25 H4 UNL 1 1.780 -3.113 -0.575 1.00 0.00 H +HETATM 26 H5 UNL 1 0.302 -3.349 -1.496 1.00 0.00 H +HETATM 27 H6 UNL 1 -0.740 -0.110 1.762 1.00 0.00 H +HETATM 28 H7 UNL 1 -1.300 2.192 1.408 1.00 0.00 H +HETATM 29 H8 UNL 1 -0.912 4.292 0.172 1.00 0.00 H +HETATM 30 H9 UNL 1 1.199 4.632 -1.083 1.00 0.00 H +HETATM 31 H10 UNL 1 2.944 2.866 -1.073 1.00 0.00 H +HETATM 32 H11 UNL 1 2.589 0.771 0.162 1.00 0.00 H +HETATM 33 H12 UNL 1 1.981 -0.098 3.121 1.00 0.00 H +HETATM 34 H13 UNL 1 0.839 1.219 3.416 1.00 0.00 H +HETATM 35 H14 UNL 1 0.675 -0.635 4.808 1.00 0.00 H +HETATM 36 H15 UNL 1 -1.706 -2.501 -0.769 1.00 0.00 H +HETATM 37 H16 UNL 1 -1.794 -1.383 0.584 1.00 0.00 H +HETATM 38 H17 UNL 1 -3.301 0.145 -0.659 1.00 0.00 H +HETATM 39 H18 UNL 1 -3.385 2.081 -2.271 1.00 0.00 H +HETATM 40 H19 UNL 1 -1.572 2.458 -3.681 1.00 0.00 H +HETATM 41 H20 UNL 1 0.362 1.172 -3.791 1.00 0.00 H +HETATM 42 H21 UNL 1 0.599 -0.805 -2.265 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 25 26 +CONECT 3 4 15 +CONECT 4 5 14 14 +CONECT 5 6 12 27 +CONECT 6 7 7 11 +CONECT 7 8 28 +CONECT 8 9 9 29 +CONECT 9 10 30 +CONECT 10 11 11 31 +CONECT 11 32 +CONECT 12 13 33 34 +CONECT 13 35 +CONECT 15 16 36 37 +CONECT 16 17 17 21 +CONECT 17 18 38 +CONECT 18 19 19 39 +CONECT 19 20 40 +CONECT 20 21 21 41 +CONECT 21 42 +END diff --git a/structures_3d/BGDKAVGWHJFAGW-UHFFFAOYSA-O.sdf b/structures_3d/BGDKAVGWHJFAGW-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f5e00957e5bab65c4e798911201e2e464a44f65e --- /dev/null +++ b/structures_3d/BGDKAVGWHJFAGW-UHFFFAOYSA-O.sdf @@ -0,0 +1,91 @@ + + RDKit 3D + + 42 43 0 0 0 0 0 0 0 0999 V2000 + 0.3497 -4.3795 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6913 -3.1940 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1451 -1.9396 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9149 -1.2427 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3388 0.0254 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5890 1.2922 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3820 2.3089 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1701 3.4981 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0170 3.6908 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9967 2.7002 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7895 1.5116 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9273 0.1867 3.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1797 -0.6242 3.9693 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0721 -1.6047 1.2236 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2318 -1.6179 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3284 -0.4755 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4726 0.3316 -1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5385 1.4055 -2.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5161 1.6549 -3.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4150 0.8903 -3.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3054 -0.2003 -2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7336 -4.4983 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7571 -5.3026 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7651 -4.2519 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 -3.1133 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3025 -3.3489 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7398 -0.1099 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2997 2.1924 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9121 4.2925 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1992 4.6324 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9442 2.8657 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5891 0.7714 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9812 -0.0985 3.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8389 1.2186 3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6746 -0.6347 4.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7060 -2.5009 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7942 -1.3827 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3007 0.1453 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3853 2.0807 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5721 2.4582 -3.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3615 1.1718 -3.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5992 -0.8052 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 5 12 1 0 + 12 13 1 0 + 4 14 2 0 + 3 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 11 6 1 0 + 21 16 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 2 25 1 0 + 2 26 1 0 + 5 27 1 0 + 7 28 1 0 + 8 29 1 0 + 9 30 1 0 + 10 31 1 0 + 11 32 1 0 + 12 33 1 0 + 12 34 1 0 + 13 35 1 0 + 15 36 1 0 + 15 37 1 0 + 17 38 1 0 + 18 39 1 0 + 19 40 1 0 + 20 41 1 0 + 21 42 1 0 +M CHG 1 19 1 +M END diff --git a/structures_3d/BGDKAVGWHJFAGW-UHFFFAOYSA-O.xyz b/structures_3d/BGDKAVGWHJFAGW-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..60659f441be036f3da7a989d1394ca471e297d32 --- /dev/null +++ b/structures_3d/BGDKAVGWHJFAGW-UHFFFAOYSA-O.xyz @@ -0,0 +1,44 @@ +42 + +C 0.349665 -4.379501 0.404933 +C 0.691343 -3.194019 -0.483812 +N 0.145121 -1.939630 0.046055 +C 0.914851 -1.242700 0.983120 +C 0.338791 0.025410 1.646410 +C 0.588980 1.292182 0.833199 +C -0.381993 2.308912 0.832008 +C -0.170057 3.498093 0.132357 +C 1.016962 3.690785 -0.570262 +C 1.996719 2.700174 -0.563820 +C 1.789530 1.511650 0.140066 +C 0.927251 0.186741 3.059839 +O 0.179701 -0.624209 3.969256 +O 2.072130 -1.604700 1.223618 +C -1.231811 -1.617857 -0.324478 +C -1.328380 -0.475461 -1.318328 +C -2.472641 0.331609 -1.341738 +C -2.538479 1.405510 -2.222464 +N -1.516129 1.654925 -3.054256 +C -0.415000 0.890333 -3.087476 +C -0.305386 -0.200267 -2.234926 +H -0.733561 -4.498254 0.505298 +H 0.757054 -5.302562 -0.018984 +H 0.765069 -4.251941 1.410089 +H 1.779731 -3.113282 -0.574501 +H 0.302498 -3.348949 -1.495890 +H -0.739812 -0.109861 1.762209 +H -1.299746 2.192393 1.407676 +H -0.912113 4.292491 0.172207 +H 1.199219 4.632361 -1.082853 +H 2.944201 2.865749 -1.073357 +H 2.589115 0.771409 0.162006 +H 1.981237 -0.098484 3.120755 +H 0.838870 1.218573 3.416182 +H 0.674648 -0.634687 4.808257 +H -1.706044 -2.500896 -0.768949 +H -1.794222 -1.382747 0.583957 +H -3.300692 0.145275 -0.659146 +H -3.385278 2.080652 -2.270504 +H -1.572065 2.458189 -3.680557 +H 0.361519 1.171831 -3.790824 +H 0.599205 -0.805235 -2.265180 diff --git a/structures_3d/BGJSXRVXTHVRSN-UHFFFAOYSA-N.pdb b/structures_3d/BGJSXRVXTHVRSN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..329d5357d3ad7ac9f7796599cd35ed6545ac0d5d --- /dev/null +++ b/structures_3d/BGJSXRVXTHVRSN-UHFFFAOYSA-N.pdb @@ -0,0 +1,18 @@ +HETATM 1 C1 UNL 1 1.305 -0.246 -0.123 1.00 0.00 C +HETATM 2 O1 UNL 1 0.813 0.914 -0.768 1.00 0.00 O +HETATM 3 C2 UNL 1 -0.472 1.221 -0.258 1.00 0.00 C +HETATM 4 O2 UNL 1 -1.372 0.141 -0.429 1.00 0.00 O +HETATM 5 C3 UNL 1 -0.848 -1.008 0.212 1.00 0.00 C +HETATM 6 O3 UNL 1 0.431 -1.347 -0.292 1.00 0.00 O +HETATM 7 H1 UNL 1 2.266 -0.504 -0.577 1.00 0.00 H +HETATM 8 H2 UNL 1 1.485 -0.052 0.942 1.00 0.00 H +HETATM 9 H3 UNL 1 -0.411 1.513 0.798 1.00 0.00 H +HETATM 10 H4 UNL 1 -0.862 2.078 -0.815 1.00 0.00 H +HETATM 11 H5 UNL 1 -1.523 -1.845 0.012 1.00 0.00 H +HETATM 12 H6 UNL 1 -0.812 -0.865 1.299 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 +CONECT 3 4 9 10 +CONECT 4 5 +CONECT 5 6 11 12 +END diff --git a/structures_3d/BGJSXRVXTHVRSN-UHFFFAOYSA-N.sdf b/structures_3d/BGJSXRVXTHVRSN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ffd1457fe77cb036e869a99d7afa4f20bf39a9a8 --- /dev/null +++ b/structures_3d/BGJSXRVXTHVRSN-UHFFFAOYSA-N.sdf @@ -0,0 +1,29 @@ + + RDKit 3D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 1.3053 -0.2460 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8125 0.9140 -0.7683 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4721 1.2207 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3720 0.1410 -0.4287 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8478 -1.0080 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4313 -1.3471 -0.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2665 -0.5038 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4850 -0.0518 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4113 1.5129 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8620 2.0778 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5233 -1.8449 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8121 -0.8647 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 1 1 0 + 1 7 1 0 + 1 8 1 0 + 3 9 1 0 + 3 10 1 0 + 5 11 1 0 + 5 12 1 0 +M END diff --git a/structures_3d/BGJSXRVXTHVRSN-UHFFFAOYSA-N.xyz b/structures_3d/BGJSXRVXTHVRSN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4eee630288a897741a1e92c225727acd8eed586b --- /dev/null +++ b/structures_3d/BGJSXRVXTHVRSN-UHFFFAOYSA-N.xyz @@ -0,0 +1,14 @@ +12 + +C 1.305320 -0.246026 -0.123238 +O 0.812545 0.914034 -0.768332 +C -0.472106 1.220689 -0.258091 +O -1.372007 0.140968 -0.428657 +C -0.847823 -1.007978 0.211552 +O 0.431347 -1.347141 -0.291841 +H 2.266497 -0.503788 -0.577492 +H 1.484951 -0.051844 0.941956 +H -0.411298 1.512926 0.798088 +H -0.861993 2.077810 -0.814852 +H -1.523302 -1.844918 0.011780 +H -0.812131 -0.864732 1.299127 diff --git a/structures_3d/BGLGAKMTYHWWKW-UHFFFAOYSA-N.pdb b/structures_3d/BGLGAKMTYHWWKW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1e8ab3dbfb30fef5bdb6fc44a12d66083bd60e70 --- /dev/null +++ b/structures_3d/BGLGAKMTYHWWKW-UHFFFAOYSA-N.pdb @@ -0,0 +1,55 @@ +HETATM 1 C1 UNL 1 4.797 0.552 1.646 1.00 0.00 C +HETATM 2 C2 UNL 1 3.525 0.422 0.893 1.00 0.00 C +HETATM 3 C3 UNL 1 2.305 0.243 1.507 1.00 0.00 C +HETATM 4 C4 UNL 1 1.147 0.126 0.769 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.098 -0.054 1.335 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.252 -0.170 0.586 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.502 -0.352 1.181 1.00 0.00 C +HETATM 8 C8 UNL 1 -3.612 -0.459 0.368 1.00 0.00 C +HETATM 9 C9 UNL 1 -3.468 -0.385 -1.010 1.00 0.00 C +HETATM 10 C10 UNL 1 -2.241 -0.206 -1.619 1.00 0.00 C +HETATM 11 C11 UNL 1 -1.129 -0.098 -0.806 1.00 0.00 C +HETATM 12 N1 UNL 1 0.075 0.077 -1.371 1.00 0.00 N +HETATM 13 C12 UNL 1 1.189 0.188 -0.621 1.00 0.00 C +HETATM 14 C13 UNL 1 2.410 0.368 -1.260 1.00 0.00 C +HETATM 15 C14 UNL 1 3.566 0.482 -0.484 1.00 0.00 C +HETATM 16 N2 UNL 1 4.824 0.668 -1.149 1.00 0.00 N +HETATM 17 N3 UNL 1 -4.613 -0.496 -1.852 1.00 0.00 N +HETATM 18 C15 UNL 1 -4.943 -0.652 0.978 1.00 0.00 C +HETATM 19 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 20 H1 UNL 1 5.350 -0.427 1.553 1.00 0.00 H +HETATM 21 H2 UNL 1 4.616 0.647 2.737 1.00 0.00 H +HETATM 22 H3 UNL 1 5.423 1.396 1.292 1.00 0.00 H +HETATM 23 H4 UNL 1 2.242 0.191 2.584 1.00 0.00 H +HETATM 24 H5 UNL 1 -0.138 -0.103 2.415 1.00 0.00 H +HETATM 25 H6 UNL 1 -2.550 -0.402 2.266 1.00 0.00 H +HETATM 26 H7 UNL 1 -2.124 -0.147 -2.701 1.00 0.00 H +HETATM 27 H8 UNL 1 2.515 0.424 -2.330 1.00 0.00 H +HETATM 28 H9 UNL 1 5.726 0.315 -0.759 1.00 0.00 H +HETATM 29 H10 UNL 1 4.891 1.177 -2.074 1.00 0.00 H +HETATM 30 H11 UNL 1 -4.938 0.302 -2.470 1.00 0.00 H +HETATM 31 H12 UNL 1 -5.140 -1.397 -1.849 1.00 0.00 H +HETATM 32 H13 UNL 1 -5.763 -0.157 0.441 1.00 0.00 H +HETATM 33 H14 UNL 1 -4.955 -0.316 2.036 1.00 0.00 H +HETATM 34 H15 UNL 1 -5.137 -1.757 0.935 1.00 0.00 H +HETATM 35 H16 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 20 21 22 +CONECT 2 3 15 15 +CONECT 3 4 4 23 +CONECT 4 5 13 +CONECT 5 6 6 24 +CONECT 6 7 11 +CONECT 7 8 8 25 +CONECT 8 9 18 +CONECT 9 10 10 17 +CONECT 10 11 26 +CONECT 11 12 12 +CONECT 12 13 +CONECT 13 14 14 +CONECT 14 15 27 +CONECT 15 16 +CONECT 16 28 29 +CONECT 17 30 31 +CONECT 18 32 33 34 +CONECT 19 35 +END diff --git a/structures_3d/BGLGAKMTYHWWKW-UHFFFAOYSA-N.sdf b/structures_3d/BGLGAKMTYHWWKW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8d7b812346ce9269b0119d309576c667237681e3 --- /dev/null +++ b/structures_3d/BGLGAKMTYHWWKW-UHFFFAOYSA-N.sdf @@ -0,0 +1,76 @@ + + RDKit 3D + + 35 36 0 0 0 0 0 0 0 0999 V2000 + 4.7974 0.5519 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5253 0.4216 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3055 0.2427 1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1468 0.1260 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0983 -0.0542 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2518 -0.1697 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5021 -0.3518 1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6117 -0.4591 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4683 -0.3853 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2405 -0.2056 -1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1292 -0.0980 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0754 0.0771 -1.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1889 0.1875 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4100 0.3676 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5664 0.4824 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8238 0.6682 -1.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6131 -0.4960 -1.8516 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9435 -0.6520 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3505 -0.4267 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6156 0.6469 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4233 1.3955 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2424 0.1912 2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1379 -0.1028 2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5498 -0.4016 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1235 -0.1471 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5153 0.4241 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7258 0.3147 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8910 1.1775 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9382 0.3016 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1404 -1.3973 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7631 -0.1566 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9551 -0.3156 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1369 -1.7571 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 9 17 1 0 + 8 18 1 0 + 15 2 2 0 + 13 4 1 0 + 11 6 1 0 + 1 20 1 0 + 1 21 1 0 + 1 22 1 0 + 3 23 1 0 + 5 24 1 0 + 7 25 1 0 + 10 26 1 0 + 14 27 1 0 + 16 28 1 0 + 16 29 1 0 + 17 30 1 0 + 17 31 1 0 + 18 32 1 0 + 18 33 1 0 + 18 34 1 0 + 19 35 1 0 +M END diff --git a/structures_3d/BGLGAKMTYHWWKW-UHFFFAOYSA-N.xyz b/structures_3d/BGLGAKMTYHWWKW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..af0e7f55f1149440f25df216cebe7df7ff92cde2 --- /dev/null +++ b/structures_3d/BGLGAKMTYHWWKW-UHFFFAOYSA-N.xyz @@ -0,0 +1,37 @@ +35 + +C 4.797418 0.551937 1.646373 +C 3.525342 0.421610 0.893314 +C 2.305480 0.242664 1.506774 +C 1.146844 0.126038 0.768902 +C -0.098296 -0.054210 1.335488 +C -1.251831 -0.169723 0.585953 +C -2.502128 -0.351766 1.181371 +C -3.611673 -0.459136 0.368331 +C -3.468345 -0.385340 -1.010371 +C -2.240530 -0.205593 -1.619307 +C -1.129151 -0.098015 -0.805630 +N 0.075409 0.077068 -1.371321 +C 1.188916 0.187507 -0.621354 +C 2.410006 0.367628 -1.260047 +C 3.566408 0.482438 -0.484181 +N 4.823778 0.668228 -1.149125 +N -4.613140 -0.496005 -1.851552 +C -4.943484 -0.652050 0.978059 +Cl 0.682825 0.000000 0.000000 +H 5.350469 -0.426723 1.552640 +H 4.615612 0.646912 2.736548 +H 5.423296 1.395534 1.291946 +H 2.242445 0.191175 2.584276 +H -0.137910 -0.102824 2.414937 +H -2.549828 -0.401587 2.265649 +H -2.123526 -0.147108 -2.701346 +H 2.515264 0.424145 -2.329887 +H 5.725827 0.314652 -0.758984 +H 4.890979 1.177482 -2.074045 +H -4.938168 0.301611 -2.470117 +H -5.140370 -1.397334 -1.849440 +H -5.763094 -0.156560 0.441009 +H -4.955100 -0.315552 2.036207 +H -5.136919 -1.757104 0.934901 +H -0.682825 0.000000 0.000000 diff --git a/structures_3d/BGSUDDILQRFOKZ-UHFFFAOYSA-M.pdb b/structures_3d/BGSUDDILQRFOKZ-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cbef7ee8f3bb1194e0270c8045211e7adf386544 --- /dev/null +++ b/structures_3d/BGSUDDILQRFOKZ-UHFFFAOYSA-M.pdb @@ -0,0 +1,45 @@ +HETATM 1 C1 UNL 1 4.391 -0.715 0.037 1.00 0.00 C +HETATM 2 C2 UNL 1 3.307 0.348 -0.049 1.00 0.00 C +HETATM 3 C3 UNL 1 2.039 -0.089 0.685 1.00 0.00 C +HETATM 4 C4 UNL 1 0.956 0.993 0.730 1.00 0.00 C +HETATM 5 C5 UNL 1 0.444 1.481 -0.629 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.174 0.396 -1.507 1.00 0.00 C +HETATM 7 N1 UNL 1 -1.358 -0.213 -0.891 1.00 0.00 N +HETATM 8 C7 UNL 1 -1.453 -1.508 -0.406 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.725 -1.659 0.069 1.00 0.00 C +HETATM 10 N2 UNL 1 -3.377 -0.455 -0.144 1.00 0.00 N1+ +HETATM 11 C9 UNL 1 -2.538 0.407 -0.736 1.00 0.00 C +HETATM 12 C10 UNL 1 -4.761 -0.164 0.205 1.00 0.00 C +HETATM 13 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 14 H1 UNL 1 4.668 -0.910 1.078 1.00 0.00 H +HETATM 15 H2 UNL 1 4.055 -1.656 -0.411 1.00 0.00 H +HETATM 16 H3 UNL 1 5.288 -0.386 -0.497 1.00 0.00 H +HETATM 17 H4 UNL 1 3.684 1.282 0.382 1.00 0.00 H +HETATM 18 H5 UNL 1 3.088 0.539 -1.105 1.00 0.00 H +HETATM 19 H6 UNL 1 2.297 -0.351 1.719 1.00 0.00 H +HETATM 20 H7 UNL 1 1.642 -1.002 0.228 1.00 0.00 H +HETATM 21 H8 UNL 1 1.347 1.859 1.279 1.00 0.00 H +HETATM 22 H9 UNL 1 0.112 0.617 1.320 1.00 0.00 H +HETATM 23 H10 UNL 1 -0.306 2.261 -0.447 1.00 0.00 H +HETATM 24 H11 UNL 1 1.258 1.965 -1.180 1.00 0.00 H +HETATM 25 H12 UNL 1 0.552 -0.388 -1.746 1.00 0.00 H +HETATM 26 H13 UNL 1 -0.496 0.833 -2.460 1.00 0.00 H +HETATM 27 H14 UNL 1 -0.597 -2.158 -0.460 1.00 0.00 H +HETATM 28 H15 UNL 1 -3.257 -2.471 0.534 1.00 0.00 H +HETATM 29 H16 UNL 1 -2.770 1.424 -1.034 1.00 0.00 H +HETATM 30 H17 UNL 1 -4.938 -0.449 1.246 1.00 0.00 H +HETATM 31 H18 UNL 1 -4.958 0.904 0.084 1.00 0.00 H +HETATM 32 H19 UNL 1 -5.420 -0.734 -0.455 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 17 18 +CONECT 3 4 19 20 +CONECT 4 5 21 22 +CONECT 5 6 23 24 +CONECT 6 7 25 26 +CONECT 7 8 11 +CONECT 8 9 9 27 +CONECT 9 10 28 +CONECT 10 11 11 12 +CONECT 11 29 +CONECT 12 30 31 32 +END diff --git a/structures_3d/BGSUDDILQRFOKZ-UHFFFAOYSA-M.sdf b/structures_3d/BGSUDDILQRFOKZ-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..891c4fd3a905136103ad4ee04447ae75b305e708 --- /dev/null +++ b/structures_3d/BGSUDDILQRFOKZ-UHFFFAOYSA-M.sdf @@ -0,0 +1,69 @@ + + RDKit 3D + + 32 31 0 0 0 0 0 0 0 0999 V2000 + 4.3912 -0.7152 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3066 0.3479 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0387 -0.0891 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9558 0.9932 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4436 1.4809 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1741 0.3958 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3576 -0.2128 -0.8913 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4533 -1.5081 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7251 -1.6588 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3766 -0.4555 -0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5381 0.4073 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7610 -0.1644 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6684 -0.9100 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0548 -1.6556 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2880 -0.3857 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6841 1.2823 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0883 0.5389 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2966 -0.3515 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6425 -1.0024 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3468 1.8589 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1116 0.6171 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3058 2.2612 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2579 1.9646 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5523 -0.3879 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4958 0.8333 -2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5968 -2.1581 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2575 -2.4712 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7695 1.4237 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9383 -0.4487 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9575 0.9042 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4202 -0.7341 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 11 7 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 2 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 4 22 1 0 + 5 23 1 0 + 5 24 1 0 + 6 25 1 0 + 6 26 1 0 + 8 27 1 0 + 9 28 1 0 + 11 29 1 0 + 12 30 1 0 + 12 31 1 0 + 12 32 1 0 +M CHG 2 10 1 13 -1 +M END diff --git a/structures_3d/BGSUDDILQRFOKZ-UHFFFAOYSA-M.xyz b/structures_3d/BGSUDDILQRFOKZ-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..35cd861d03dcc88914b96881c65344dd977aa31a --- /dev/null +++ b/structures_3d/BGSUDDILQRFOKZ-UHFFFAOYSA-M.xyz @@ -0,0 +1,34 @@ +32 + +C 4.391169 -0.715228 0.037179 +C 3.306596 0.347868 -0.049022 +C 2.038725 -0.089116 0.685073 +C 0.955827 0.993180 0.729819 +C 0.443599 1.480855 -0.629294 +C -0.174113 0.395819 -1.507392 +N -1.357596 -0.212838 -0.891326 +C -1.453265 -1.508147 -0.405989 +C -2.725085 -1.658784 0.069346 +N -3.376603 -0.455454 -0.144041 +C -2.538084 0.407314 -0.736180 +C -4.760964 -0.164443 0.204978 +Br 0.000000 0.000000 0.000000 +H 4.668391 -0.910020 1.078103 +H 4.054780 -1.655553 -0.411171 +H 5.287963 -0.385709 -0.496790 +H 3.684068 1.282274 0.381892 +H 3.088268 0.538922 -1.105104 +H 2.296610 -0.351472 1.719011 +H 1.642475 -1.002446 0.228069 +H 1.346843 1.858882 1.279315 +H 0.111633 0.617111 1.320364 +H -0.305833 2.261206 -0.447478 +H 1.257917 1.964583 -1.180306 +H 0.552309 -0.387899 -1.745848 +H -0.495786 0.833300 -2.460036 +H -0.596822 -2.158069 -0.460074 +H -3.257484 -2.471223 0.533523 +H -2.769542 1.423677 -1.034124 +H -4.938299 -0.448660 1.245711 +H -4.957509 0.904195 0.084498 +H -5.420190 -0.734123 -0.455205 diff --git a/structures_3d/BGSZAXLLHYERSY-XQIGCQGXSA-N.pdb b/structures_3d/BGSZAXLLHYERSY-XQIGCQGXSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..348967c6a8847cd2fba3190fec9082f87a401a14 --- /dev/null +++ b/structures_3d/BGSZAXLLHYERSY-XQIGCQGXSA-N.pdb @@ -0,0 +1,136 @@ +HETATM 1 C1 UNL 1 -7.469 2.544 -1.727 1.00 0.00 C +HETATM 2 C2 UNL 1 -6.520 2.392 -0.580 1.00 0.00 C +HETATM 3 O1 UNL 1 -6.547 3.076 0.432 1.00 0.00 O +HETATM 4 O2 UNL 1 -5.630 1.397 -0.842 1.00 0.00 O +HETATM 5 C3 UNL 1 -4.675 1.100 0.207 1.00 0.00 C +HETATM 6 C4 UNL 1 -3.478 2.051 0.062 1.00 0.00 C +HETATM 7 C5 UNL 1 -2.450 1.587 -0.985 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.365 2.685 -1.112 1.00 0.00 C +HETATM 9 C7 UNL 1 -0.076 2.203 -1.766 1.00 0.00 C +HETATM 10 C8 UNL 1 0.538 0.975 -1.058 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.433 0.337 -0.045 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.874 0.165 -0.649 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.790 -0.582 0.372 1.00 0.00 C +HETATM 14 C12 UNL 1 -4.302 -0.414 0.082 1.00 0.00 C +HETATM 15 N1 UNL 1 -5.113 -1.310 0.964 1.00 0.00 N +HETATM 16 C13 UNL 1 -6.564 -1.111 0.849 1.00 0.00 C +HETATM 17 C14 UNL 1 -7.310 -1.873 1.953 1.00 0.00 C +HETATM 18 C15 UNL 1 -6.763 -3.275 2.204 1.00 0.00 C +HETATM 19 C16 UNL 1 -5.904 -3.731 1.040 1.00 0.00 C +HETATM 20 C17 UNL 1 -4.768 -2.736 0.767 1.00 0.00 C +HETATM 21 C18 UNL 1 -1.840 -0.681 -1.952 1.00 0.00 C +HETATM 22 C19 UNL 1 0.217 -0.929 0.524 1.00 0.00 C +HETATM 23 C20 UNL 1 1.594 -0.686 1.168 1.00 0.00 C +HETATM 24 C21 UNL 1 2.247 0.706 0.947 1.00 0.00 C +HETATM 25 C22 UNL 1 1.948 1.250 -0.474 1.00 0.00 C +HETATM 26 C23 UNL 1 3.033 0.579 -1.343 1.00 0.00 C +HETATM 27 C24 UNL 1 4.297 0.703 -0.499 1.00 0.00 C +HETATM 28 C25 UNL 1 3.820 0.560 0.975 1.00 0.00 C +HETATM 29 O3 UNL 1 4.447 1.636 1.715 1.00 0.00 O +HETATM 30 C26 UNL 1 5.050 1.304 2.894 1.00 0.00 C +HETATM 31 O4 UNL 1 5.188 0.162 3.306 1.00 0.00 O +HETATM 32 C27 UNL 1 5.522 2.533 3.601 1.00 0.00 C +HETATM 33 N2 UNL 1 5.445 -0.291 -0.925 1.00 0.00 N1+ +HETATM 34 C28 UNL 1 5.083 -1.772 -0.653 1.00 0.00 C +HETATM 35 C29 UNL 1 5.419 -2.697 -1.819 1.00 0.00 C +HETATM 36 C30 UNL 1 6.781 -2.404 -2.420 1.00 0.00 C +HETATM 37 C31 UNL 1 6.890 -0.967 -2.915 1.00 0.00 C +HETATM 38 C32 UNL 1 5.768 -0.058 -2.416 1.00 0.00 C +HETATM 39 C33 UNL 1 6.694 0.079 -0.095 1.00 0.00 C +HETATM 40 C34 UNL 1 1.774 1.686 2.043 1.00 0.00 C +HETATM 41 H1 UNL 1 -8.279 3.222 -1.440 1.00 0.00 H +HETATM 42 H2 UNL 1 -6.943 2.963 -2.590 1.00 0.00 H +HETATM 43 H3 UNL 1 -7.909 1.575 -1.977 1.00 0.00 H +HETATM 44 H4 UNL 1 -5.125 1.288 1.191 1.00 0.00 H +HETATM 45 H5 UNL 1 -3.827 3.057 -0.197 1.00 0.00 H +HETATM 46 H6 UNL 1 -2.979 2.135 1.035 1.00 0.00 H +HETATM 47 H7 UNL 1 -2.972 1.537 -1.951 1.00 0.00 H +HETATM 48 H8 UNL 1 -1.773 3.526 -1.689 1.00 0.00 H +HETATM 49 H9 UNL 1 -1.120 3.091 -0.121 1.00 0.00 H +HETATM 50 H10 UNL 1 0.635 3.036 -1.816 1.00 0.00 H +HETATM 51 H11 UNL 1 -0.291 1.943 -2.813 1.00 0.00 H +HETATM 52 H12 UNL 1 0.685 0.239 -1.860 1.00 0.00 H +HETATM 53 H13 UNL 1 -0.567 1.021 0.796 1.00 0.00 H +HETATM 54 H14 UNL 1 -2.506 -1.642 0.359 1.00 0.00 H +HETATM 55 H15 UNL 1 -2.588 -0.228 1.394 1.00 0.00 H +HETATM 56 H16 UNL 1 -4.508 -0.723 -0.952 1.00 0.00 H +HETATM 57 H17 UNL 1 -6.919 -1.424 -0.143 1.00 0.00 H +HETATM 58 H18 UNL 1 -6.850 -0.062 0.968 1.00 0.00 H +HETATM 59 H19 UNL 1 -7.267 -1.308 2.894 1.00 0.00 H +HETATM 60 H20 UNL 1 -8.371 -1.935 1.678 1.00 0.00 H +HETATM 61 H21 UNL 1 -6.160 -3.273 3.120 1.00 0.00 H +HETATM 62 H22 UNL 1 -7.586 -3.976 2.374 1.00 0.00 H +HETATM 63 H23 UNL 1 -6.529 -3.831 0.144 1.00 0.00 H +HETATM 64 H24 UNL 1 -5.486 -4.723 1.245 1.00 0.00 H +HETATM 65 H25 UNL 1 -3.941 -2.974 1.447 1.00 0.00 H +HETATM 66 H26 UNL 1 -4.420 -2.925 -0.257 1.00 0.00 H +HETATM 67 H27 UNL 1 -2.846 -0.838 -2.359 1.00 0.00 H +HETATM 68 H28 UNL 1 -1.404 -1.672 -1.777 1.00 0.00 H +HETATM 69 H29 UNL 1 -1.269 -0.197 -2.750 1.00 0.00 H +HETATM 70 H30 UNL 1 0.340 -1.671 -0.279 1.00 0.00 H +HETATM 71 H31 UNL 1 -0.428 -1.401 1.279 1.00 0.00 H +HETATM 72 H32 UNL 1 1.516 -0.878 2.250 1.00 0.00 H +HETATM 73 H33 UNL 1 2.255 -1.483 0.801 1.00 0.00 H +HETATM 74 H34 UNL 1 2.143 2.331 -0.472 1.00 0.00 H +HETATM 75 H35 UNL 1 3.131 1.102 -2.301 1.00 0.00 H +HETATM 76 H36 UNL 1 2.775 -0.464 -1.551 1.00 0.00 H +HETATM 77 H37 UNL 1 4.722 1.707 -0.655 1.00 0.00 H +HETATM 78 H38 UNL 1 4.097 -0.411 1.395 1.00 0.00 H +HETATM 79 H39 UNL 1 4.664 3.109 3.958 1.00 0.00 H +HETATM 80 H40 UNL 1 6.132 3.137 2.922 1.00 0.00 H +HETATM 81 H41 UNL 1 6.141 2.245 4.456 1.00 0.00 H +HETATM 82 H42 UNL 1 4.015 -1.841 -0.441 1.00 0.00 H +HETATM 83 H43 UNL 1 5.618 -2.082 0.254 1.00 0.00 H +HETATM 84 H44 UNL 1 5.383 -3.737 -1.469 1.00 0.00 H +HETATM 85 H45 UNL 1 4.646 -2.608 -2.596 1.00 0.00 H +HETATM 86 H46 UNL 1 7.552 -2.593 -1.664 1.00 0.00 H +HETATM 87 H47 UNL 1 6.986 -3.095 -3.246 1.00 0.00 H +HETATM 88 H48 UNL 1 7.867 -0.560 -2.633 1.00 0.00 H +HETATM 89 H49 UNL 1 6.874 -0.956 -4.012 1.00 0.00 H +HETATM 90 H50 UNL 1 6.030 1.000 -2.540 1.00 0.00 H +HETATM 91 H51 UNL 1 4.854 -0.259 -2.984 1.00 0.00 H +HETATM 92 H52 UNL 1 6.473 -0.072 0.960 1.00 0.00 H +HETATM 93 H53 UNL 1 6.945 1.122 -0.296 1.00 0.00 H +HETATM 94 H54 UNL 1 7.521 -0.575 -0.378 1.00 0.00 H +HETATM 95 H55 UNL 1 2.195 2.687 1.896 1.00 0.00 H +HETATM 96 H56 UNL 1 2.087 1.337 3.033 1.00 0.00 H +HETATM 97 H57 UNL 1 0.692 1.813 2.084 1.00 0.00 H +CONECT 1 2 41 42 43 +CONECT 2 3 3 4 +CONECT 4 5 +CONECT 5 6 14 44 +CONECT 6 7 45 46 +CONECT 7 8 12 47 +CONECT 8 9 48 49 +CONECT 9 10 50 51 +CONECT 10 11 25 52 +CONECT 11 12 22 53 +CONECT 12 13 21 +CONECT 13 14 54 55 +CONECT 14 15 56 +CONECT 15 16 20 +CONECT 16 17 57 58 +CONECT 17 18 59 60 +CONECT 18 19 61 62 +CONECT 19 20 63 64 +CONECT 20 65 66 +CONECT 21 67 68 69 +CONECT 22 23 70 71 +CONECT 23 24 72 73 +CONECT 24 25 28 40 +CONECT 25 26 74 +CONECT 26 27 75 76 +CONECT 27 28 33 77 +CONECT 28 29 78 +CONECT 29 30 +CONECT 30 31 31 32 +CONECT 32 79 80 81 +CONECT 33 34 38 39 +CONECT 34 35 82 83 +CONECT 35 36 84 85 +CONECT 36 37 86 87 +CONECT 37 38 88 89 +CONECT 38 90 91 +CONECT 39 92 93 94 +CONECT 40 95 96 97 +END diff --git a/structures_3d/BGSZAXLLHYERSY-XQIGCQGXSA-N.sdf b/structures_3d/BGSZAXLLHYERSY-XQIGCQGXSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..51731df9101293d6234a2280dd5ba18ed5b42e8b --- /dev/null +++ b/structures_3d/BGSZAXLLHYERSY-XQIGCQGXSA-N.sdf @@ -0,0 +1,205 @@ + + RDKit 3D + + 97102 0 0 0 0 0 0 0 0999 V2000 + -7.4687 2.5445 -1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5198 2.3922 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5469 3.0761 0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6304 1.3971 -0.8423 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6747 1.0996 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4776 2.0509 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4503 1.5865 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3651 2.6848 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0755 2.2027 -1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5379 0.9749 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4335 0.3369 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8742 0.1650 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7902 -0.5818 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3017 -0.4137 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1125 -1.3103 0.9636 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5641 -1.1108 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3103 -1.8730 1.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7628 -3.2746 2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9036 -3.7309 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7679 -2.7358 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8402 -0.6810 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2171 -0.9291 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5944 -0.6862 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2474 0.7063 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9483 1.2503 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0329 0.5794 -1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2970 0.7035 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8200 0.5597 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4475 1.6360 1.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0504 1.3043 2.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1879 0.1620 3.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5224 2.5332 3.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4446 -0.2908 -0.9252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0833 -1.7721 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4191 -2.6974 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7813 -2.4037 -2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8899 -0.9672 -2.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7678 -0.0580 -2.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6940 0.0794 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7744 1.6857 2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2791 3.2215 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9431 2.9632 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9086 1.5748 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1253 1.2875 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8268 3.0574 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9786 2.1351 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9719 1.5372 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7726 3.5260 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1201 3.0910 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6348 3.0357 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2905 1.9429 -2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6849 0.2386 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5668 1.0208 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5063 -1.6416 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5883 -0.2276 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5084 -0.7234 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9187 -1.4237 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8501 -0.0619 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2672 -1.3076 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3713 -1.9346 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1603 -3.2731 3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5860 -3.9761 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5290 -3.8310 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4863 -4.7232 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9406 -2.9740 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4196 -2.9250 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8460 -0.8377 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4045 -1.6717 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2695 -0.1969 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3401 -1.6709 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4278 -1.4012 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5155 -0.8779 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2547 -1.4826 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1432 2.3312 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1310 1.1020 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7751 -0.4645 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7222 1.7069 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0968 -0.4111 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6644 3.1088 3.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1316 3.1371 2.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1412 2.2446 4.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0150 -1.8406 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6184 -2.0823 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3833 -3.7367 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6464 -2.6083 -2.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5523 -2.5925 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9862 -3.0954 -3.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8673 -0.5600 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8738 -0.9563 -4.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0299 0.9997 -2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8536 -0.2592 -2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4728 -0.0723 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9449 1.1224 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5212 -0.5750 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1955 2.6868 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0870 1.3368 3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6922 1.8129 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 12 21 1 0 + 11 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 0 + 30 32 1 0 + 27 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 33 39 1 0 + 24 40 1 0 + 14 5 1 0 + 12 7 1 0 + 25 10 1 0 + 20 15 1 0 + 28 24 1 0 + 38 33 1 0 + 1 41 1 0 + 1 42 1 0 + 1 43 1 0 + 5 44 1 0 + 6 45 1 0 + 6 46 1 0 + 7 47 1 0 + 8 48 1 0 + 8 49 1 0 + 9 50 1 0 + 9 51 1 0 + 10 52 1 0 + 11 53 1 0 + 13 54 1 0 + 13 55 1 0 + 14 56 1 0 + 16 57 1 0 + 16 58 1 0 + 17 59 1 0 + 17 60 1 0 + 18 61 1 0 + 18 62 1 0 + 19 63 1 0 + 19 64 1 0 + 20 65 1 0 + 20 66 1 0 + 21 67 1 0 + 21 68 1 0 + 21 69 1 0 + 22 70 1 0 + 22 71 1 0 + 23 72 1 0 + 23 73 1 0 + 25 74 1 0 + 26 75 1 0 + 26 76 1 0 + 27 77 1 0 + 28 78 1 0 + 32 79 1 0 + 32 80 1 0 + 32 81 1 0 + 34 82 1 0 + 34 83 1 0 + 35 84 1 0 + 35 85 1 0 + 36 86 1 0 + 36 87 1 0 + 37 88 1 0 + 37 89 1 0 + 38 90 1 0 + 38 91 1 0 + 39 92 1 0 + 39 93 1 0 + 39 94 1 0 + 40 95 1 0 + 40 96 1 0 + 40 97 1 0 +M CHG 1 33 1 +M END diff --git a/structures_3d/BGSZAXLLHYERSY-XQIGCQGXSA-N.xyz b/structures_3d/BGSZAXLLHYERSY-XQIGCQGXSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d2c495d4eaf48d41f0890e5dfd85beea2fb8f61b --- /dev/null +++ b/structures_3d/BGSZAXLLHYERSY-XQIGCQGXSA-N.xyz @@ -0,0 +1,99 @@ +97 + +C -7.468686 2.544498 -1.727158 +C -6.519812 2.392239 -0.580119 +O -6.546887 3.076117 0.432449 +O -5.630388 1.397103 -0.842267 +C -4.674676 1.099609 0.206622 +C -3.477605 2.050885 0.062087 +C -2.450319 1.586531 -0.985050 +C -1.365127 2.684834 -1.111889 +C -0.075508 2.202723 -1.766440 +C 0.537864 0.974928 -1.058398 +C -0.433499 0.336903 -0.045249 +C -1.874173 0.165035 -0.649254 +C -2.790156 -0.581788 0.371511 +C -4.301715 -0.413671 0.081838 +N -5.112504 -1.310267 0.963599 +C -6.564077 -1.110778 0.849318 +C -7.310293 -1.873008 1.953284 +C -6.762778 -3.274628 2.203522 +C -5.903648 -3.730945 1.039895 +C -4.767892 -2.735801 0.767431 +C -1.840166 -0.680952 -1.952176 +C 0.217060 -0.929139 0.524318 +C 1.594371 -0.686211 1.168054 +C 2.247425 0.706275 0.947045 +C 1.948299 1.250282 -0.473766 +C 3.032889 0.579432 -1.342595 +C 4.297011 0.703489 -0.499102 +C 3.820011 0.559673 0.975476 +O 4.447454 1.636022 1.714886 +C 5.050356 1.304319 2.893814 +O 5.187934 0.162000 3.306448 +C 5.522351 2.533229 3.600686 +N 5.444647 -0.290779 -0.925195 +C 5.083325 -1.772125 -0.653222 +C 5.419106 -2.697410 -1.819418 +C 6.781252 -2.403687 -2.420155 +C 6.889946 -0.967198 -2.915273 +C 5.767768 -0.058021 -2.415666 +C 6.694021 0.079427 -0.094529 +C 1.774351 1.685734 2.043198 +H -8.279113 3.221539 -1.439762 +H -6.943061 2.963153 -2.590057 +H -7.908581 1.574782 -1.976607 +H -5.125294 1.287525 1.190996 +H -3.826763 3.057414 -0.196791 +H -2.978642 2.135059 1.035199 +H -2.971910 1.537200 -1.951114 +H -1.772556 3.525960 -1.688594 +H -1.120145 3.091043 -0.120858 +H 0.634809 3.035708 -1.815628 +H -0.290540 1.942944 -2.812685 +H 0.684947 0.238585 -1.859767 +H -0.566788 1.020819 0.796406 +H -2.506267 -1.641587 0.358853 +H -2.588304 -0.227583 1.393839 +H -4.508393 -0.723350 -0.951674 +H -6.918670 -1.423718 -0.143239 +H -6.850057 -0.061901 0.968500 +H -7.267151 -1.307639 2.894198 +H -8.371277 -1.934585 1.678243 +H -6.160298 -3.273122 3.120108 +H -7.586037 -3.976098 2.374141 +H -6.529013 -3.830976 0.143903 +H -5.486259 -4.723235 1.245353 +H -3.940618 -2.973969 1.446632 +H -4.419558 -2.925031 -0.256748 +H -2.846014 -0.837667 -2.358592 +H -1.404457 -1.671693 -1.776937 +H -1.269471 -0.196854 -2.750334 +H 0.340066 -1.670942 -0.278679 +H -0.427764 -1.401155 1.278832 +H 1.515549 -0.877902 2.249945 +H 2.254748 -1.482593 0.801047 +H 2.143212 2.331228 -0.471517 +H 3.130997 1.102041 -2.301003 +H 2.775059 -0.464455 -1.550541 +H 4.722213 1.706884 -0.654932 +H 4.096849 -0.411142 1.395422 +H 4.664367 3.108834 3.958342 +H 6.131579 3.137098 2.922443 +H 6.141158 2.244553 4.455867 +H 4.015042 -1.840611 -0.440766 +H 5.618379 -2.082284 0.253666 +H 5.383331 -3.736723 -1.468687 +H 4.646424 -2.608300 -2.596172 +H 7.552271 -2.592534 -1.664388 +H 6.986230 -3.095391 -3.246239 +H 7.867285 -0.559974 -2.633135 +H 6.873830 -0.956303 -4.012142 +H 6.029939 0.999747 -2.540432 +H 4.853631 -0.259246 -2.984051 +H 6.472789 -0.072303 0.960386 +H 6.944881 1.122359 -0.295613 +H 7.521242 -0.575006 -0.377924 +H 2.195486 2.686787 1.896451 +H 2.086957 1.336833 3.033290 +H 0.692201 1.812901 2.083595 diff --git a/structures_3d/BGTOWKSIORTVQH-UHFFFAOYSA-N.pdb b/structures_3d/BGTOWKSIORTVQH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b061c65722eee6884caf5ac5333206a33a03345f --- /dev/null +++ b/structures_3d/BGTOWKSIORTVQH-UHFFFAOYSA-N.pdb @@ -0,0 +1,20 @@ +HETATM 1 C1 UNL 1 0.265 1.156 0.125 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.067 0.493 -0.197 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.901 -0.945 0.275 1.00 0.00 C +HETATM 4 C4 UNL 1 0.571 -1.174 0.051 1.00 0.00 C +HETATM 5 O1 UNL 1 1.106 -2.274 0.100 1.00 0.00 O +HETATM 6 C5 UNL 1 1.309 0.107 -0.239 1.00 0.00 C +HETATM 7 H1 UNL 1 0.410 2.089 -0.426 1.00 0.00 H +HETATM 8 H2 UNL 1 0.319 1.384 1.197 1.00 0.00 H +HETATM 9 H3 UNL 1 -1.909 0.992 0.291 1.00 0.00 H +HETATM 10 H4 UNL 1 -1.243 0.516 -1.280 1.00 0.00 H +HETATM 11 H5 UNL 1 -1.506 -1.639 -0.312 1.00 0.00 H +HETATM 12 H6 UNL 1 -1.119 -1.044 1.343 1.00 0.00 H +HETATM 13 H7 UNL 1 2.208 0.197 0.375 1.00 0.00 H +HETATM 14 H8 UNL 1 1.557 0.142 -1.303 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 5 5 6 +CONECT 6 13 14 +END diff --git a/structures_3d/BGTOWKSIORTVQH-UHFFFAOYSA-N.sdf b/structures_3d/BGTOWKSIORTVQH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..26ae3a034b2c02e3ea0eec968ee0239882d5cebd --- /dev/null +++ b/structures_3d/BGTOWKSIORTVQH-UHFFFAOYSA-N.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 0.2653 1.1557 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0674 0.4934 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9013 -0.9454 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5710 -1.1739 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1061 -2.2741 0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3090 0.1072 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4103 2.0893 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3189 1.3836 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9093 0.9925 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2427 0.5156 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5062 -1.6393 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1185 -1.0437 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2076 0.1973 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5572 0.1419 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 1 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 6 13 1 0 + 6 14 1 0 +M END diff --git a/structures_3d/BGTOWKSIORTVQH-UHFFFAOYSA-N.xyz b/structures_3d/BGTOWKSIORTVQH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e82daccef616cb0b444ed2dae3da725493fe8f05 --- /dev/null +++ b/structures_3d/BGTOWKSIORTVQH-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C 0.265262 1.155677 0.125010 +C -1.067371 0.493358 -0.197226 +C -0.901304 -0.945425 0.275311 +C 0.571017 -1.173941 0.051409 +O 1.106124 -2.274056 0.099586 +C 1.309027 0.107198 -0.238602 +H 0.410250 2.089283 -0.426294 +H 0.318937 1.383629 1.196706 +H -1.909252 0.992479 0.291335 +H -1.242723 0.515564 -1.279877 +H -1.506237 -1.639264 -0.312038 +H -1.118543 -1.043718 1.342626 +H 2.207626 0.197294 0.375186 +H 1.557186 0.141922 -1.303133 diff --git a/structures_3d/BGUAPYRHJPWVEM-UHFFFAOYSA-N.pdb b/structures_3d/BGUAPYRHJPWVEM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e024061f5af40276fd38aff69c6150e3df935757 --- /dev/null +++ b/structures_3d/BGUAPYRHJPWVEM-UHFFFAOYSA-N.pdb @@ -0,0 +1,30 @@ +HETATM 1 C1 UNL 1 -1.571 -1.194 0.838 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.582 -0.342 0.021 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.961 1.116 0.254 1.00 0.00 C +HETATM 4 O1 UNL 1 -0.914 1.705 1.324 1.00 0.00 O +HETATM 5 O2 UNL 1 -1.411 1.763 -0.837 1.00 0.00 O +HETATM 6 C4 UNL 1 0.850 -0.573 0.563 1.00 0.00 C +HETATM 7 C5 UNL 1 1.939 0.155 -0.182 1.00 0.00 C +HETATM 8 C6 UNL 1 2.622 1.191 0.322 1.00 0.00 C +HETATM 9 C7 UNL 1 -0.693 -0.759 -1.456 1.00 0.00 C +HETATM 10 H1 UNL 1 -1.520 -0.954 1.906 1.00 0.00 H +HETATM 11 H2 UNL 1 -2.604 -1.017 0.517 1.00 0.00 H +HETATM 12 H3 UNL 1 -1.361 -2.264 0.726 1.00 0.00 H +HETATM 13 H4 UNL 1 -1.599 2.667 -0.510 1.00 0.00 H +HETATM 14 H5 UNL 1 1.088 -1.645 0.525 1.00 0.00 H +HETATM 15 H6 UNL 1 0.891 -0.300 1.627 1.00 0.00 H +HETATM 16 H7 UNL 1 2.189 -0.204 -1.178 1.00 0.00 H +HETATM 17 H8 UNL 1 2.414 1.584 1.313 1.00 0.00 H +HETATM 18 H9 UNL 1 3.405 1.675 -0.254 1.00 0.00 H +HETATM 19 H10 UNL 1 -0.089 -0.121 -2.110 1.00 0.00 H +HETATM 20 H11 UNL 1 -0.364 -1.794 -1.599 1.00 0.00 H +HETATM 21 H12 UNL 1 -1.728 -0.690 -1.810 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 6 9 +CONECT 3 4 4 5 +CONECT 5 13 +CONECT 6 7 14 15 +CONECT 7 8 8 16 +CONECT 8 17 18 +CONECT 9 19 20 21 +END diff --git a/structures_3d/BGUAPYRHJPWVEM-UHFFFAOYSA-N.sdf b/structures_3d/BGUAPYRHJPWVEM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8b6ce377662491bde8971231af4151da56fb300f --- /dev/null +++ b/structures_3d/BGUAPYRHJPWVEM-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 21 20 0 0 0 0 0 0 0 0999 V2000 + -1.5710 -1.1942 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5821 -0.3423 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9608 1.1163 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9143 1.7053 1.3243 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4109 1.7628 -0.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8501 -0.5733 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9387 0.1554 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6217 1.1912 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6928 -0.7590 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5197 -0.9538 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6041 -1.0170 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3609 -2.2637 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5992 2.6672 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0875 -1.6449 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8906 -0.3003 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1887 -0.2037 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4137 1.5840 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4051 1.6747 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0887 -0.1206 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3636 -1.7944 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7280 -0.6898 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 2 9 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 5 13 1 0 + 6 14 1 0 + 6 15 1 0 + 7 16 1 0 + 8 17 1 0 + 8 18 1 0 + 9 19 1 0 + 9 20 1 0 + 9 21 1 0 +M END diff --git a/structures_3d/BGUAPYRHJPWVEM-UHFFFAOYSA-N.xyz b/structures_3d/BGUAPYRHJPWVEM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7f6c7843238083637166ff48ad1d9df208f417b7 --- /dev/null +++ b/structures_3d/BGUAPYRHJPWVEM-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C -1.570979 -1.194166 0.837811 +C -0.582088 -0.342317 0.021186 +C -0.960782 1.116252 0.254206 +O -0.914304 1.705276 1.324317 +O -1.410905 1.762753 -0.836649 +C 0.850112 -0.573257 0.563215 +C 1.938651 0.155439 -0.181868 +C 2.621679 1.191206 0.321509 +C -0.692750 -0.759049 -1.455770 +H -1.519698 -0.953780 1.906201 +H -2.604112 -1.016950 0.516561 +H -1.360931 -2.263690 0.725655 +H -1.599197 2.667247 -0.509728 +H 1.087523 -1.644876 0.524600 +H 0.890580 -0.300294 1.626854 +H 2.188693 -0.203676 -1.178202 +H 2.413694 1.584008 1.312925 +H 3.405096 1.674653 -0.254046 +H -0.088710 -0.120566 -2.109520 +H -0.363595 -1.794440 -1.598782 +H -1.727976 -0.689772 -1.810476 diff --git a/structures_3d/BGUWFUQJCDRPTL-UHFFFAOYSA-N.pdb b/structures_3d/BGUWFUQJCDRPTL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1599ab15d0828c2ec7a909e97e8ff271ea12ab25 --- /dev/null +++ b/structures_3d/BGUWFUQJCDRPTL-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 0.027 1.205 -0.069 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.353 1.234 -0.020 1.00 0.00 C +HETATM 3 N1 UNL 1 -2.122 0.126 0.070 1.00 0.00 N +HETATM 4 C3 UNL 1 -1.487 -1.065 0.114 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.112 -1.204 0.072 1.00 0.00 C +HETATM 6 C5 UNL 1 0.647 -0.041 -0.021 1.00 0.00 C +HETATM 7 C6 UNL 1 2.118 -0.137 -0.069 1.00 0.00 C +HETATM 8 O1 UNL 1 2.829 0.856 -0.151 1.00 0.00 O +HETATM 9 H1 UNL 1 0.601 2.123 -0.141 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.896 2.175 -0.053 1.00 0.00 H +HETATM 11 H3 UNL 1 -2.139 -1.932 0.186 1.00 0.00 H +HETATM 12 H4 UNL 1 0.339 -2.189 0.110 1.00 0.00 H +HETATM 13 H5 UNL 1 2.550 -1.151 -0.028 1.00 0.00 H +CONECT 1 2 6 6 9 +CONECT 2 3 3 10 +CONECT 3 4 +CONECT 4 5 5 11 +CONECT 5 6 12 +CONECT 6 7 +CONECT 7 8 8 13 +END diff --git a/structures_3d/BGUWFUQJCDRPTL-UHFFFAOYSA-N.sdf b/structures_3d/BGUWFUQJCDRPTL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6fe5ca2591abfb288560815d73f77aed0656f8c5 --- /dev/null +++ b/structures_3d/BGUWFUQJCDRPTL-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 0.0270 1.2048 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3531 1.2342 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1219 0.1263 0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4875 -1.0652 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1123 -1.2043 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6469 -0.0411 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1176 -0.1369 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8288 0.8565 -0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6009 2.1226 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8960 2.1748 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1389 -1.9320 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3390 -2.1887 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5496 -1.1509 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 6 1 2 0 + 1 9 1 0 + 2 10 1 0 + 4 11 1 0 + 5 12 1 0 + 7 13 1 0 +M END diff --git a/structures_3d/BGUWFUQJCDRPTL-UHFFFAOYSA-N.xyz b/structures_3d/BGUWFUQJCDRPTL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4da8aead6592d5ed80b411b94d10ea1697224d70 --- /dev/null +++ b/structures_3d/BGUWFUQJCDRPTL-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C 0.026989 1.204762 -0.068623 +C -1.353126 1.234197 -0.019985 +N -2.121942 0.126309 0.070225 +C -1.487473 -1.065214 0.113989 +C -0.112276 -1.204315 0.071684 +C 0.646902 -0.041108 -0.021269 +C 2.117595 -0.136920 -0.069456 +O 2.828811 0.856474 -0.151123 +H 0.600866 2.122621 -0.141060 +H -1.896009 2.174812 -0.053003 +H -2.138888 -1.932033 0.186388 +H 0.338990 -2.188659 0.110494 +H 2.549562 -1.150927 -0.028262 diff --git a/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-N.pdb b/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4800bda0f5f8bd524e8b643b84132f7ca544e32e --- /dev/null +++ b/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-N.pdb @@ -0,0 +1,30 @@ +HETATM 1 C1 UNL 1 -3.026 -0.072 -0.114 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.365 1.154 -0.076 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.976 1.203 -0.202 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.236 0.025 -0.373 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.910 -1.203 -0.404 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.300 -1.250 -0.277 1.00 0.00 C +HETATM 7 C7 UNL 1 1.267 0.075 -0.490 1.00 0.00 C +HETATM 8 C8 UNL 1 1.950 -0.021 0.879 1.00 0.00 C +HETATM 9 N1 UNL 1 3.408 0.028 0.768 1.00 0.00 N +HETATM 10 H1 UNL 1 -4.108 -0.110 -0.014 1.00 0.00 H +HETATM 11 H2 UNL 1 -2.931 2.072 0.055 1.00 0.00 H +HETATM 12 H3 UNL 1 -0.474 2.167 -0.166 1.00 0.00 H +HETATM 13 H4 UNL 1 -0.357 -2.132 -0.526 1.00 0.00 H +HETATM 14 H5 UNL 1 -2.815 -2.207 -0.303 1.00 0.00 H +HETATM 15 H6 UNL 1 1.560 1.005 -0.996 1.00 0.00 H +HETATM 16 H7 UNL 1 1.607 -0.740 -1.142 1.00 0.00 H +HETATM 17 H8 UNL 1 1.668 -0.954 1.380 1.00 0.00 H +HETATM 18 H9 UNL 1 1.620 0.799 1.527 1.00 0.00 H +HETATM 19 H10 UNL 1 3.731 -0.731 0.169 1.00 0.00 H +HETATM 20 H11 UNL 1 3.687 0.892 0.305 1.00 0.00 H +CONECT 1 2 2 6 10 +CONECT 2 3 11 +CONECT 3 4 4 12 +CONECT 4 5 7 +CONECT 5 6 6 13 +CONECT 6 14 +CONECT 7 8 15 16 +CONECT 8 9 17 18 +CONECT 9 19 20 +END diff --git a/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-N.sdf b/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6b13e78d4e5d229d1638d7a077cee338b4aee1c9 --- /dev/null +++ b/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -3.0263 -0.0724 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3647 1.1536 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9756 1.2029 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2361 0.0248 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9105 -1.2033 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2997 -1.2503 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2671 0.0753 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9498 -0.0208 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4081 0.0279 0.7679 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1078 -0.1099 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9308 2.0721 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4738 2.1673 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3575 -2.1319 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8150 -2.2068 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5597 1.0049 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6069 -0.7403 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6678 -0.9536 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6204 0.7993 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7309 -0.7309 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6870 0.8920 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 6 1 1 0 + 1 10 1 0 + 2 11 1 0 + 3 12 1 0 + 5 13 1 0 + 6 14 1 0 + 7 15 1 0 + 7 16 1 0 + 8 17 1 0 + 8 18 1 0 + 9 19 1 0 + 9 20 1 0 +M END diff --git a/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-N.xyz b/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..66927c0a6e41e95e7b587852cfea3cd91e4a19cf --- /dev/null +++ b/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C -3.026288 -0.072359 -0.113690 +C -2.364699 1.153552 -0.075586 +C -0.975596 1.202938 -0.202263 +C -0.236109 0.024801 -0.372698 +C -0.910490 -1.203267 -0.403554 +C -2.299658 -1.250262 -0.276676 +C 1.267130 0.075329 -0.490496 +C 1.949754 -0.020792 0.878820 +N 3.408142 0.027939 0.767926 +H -4.107801 -0.109947 -0.014173 +H -2.930781 2.072149 0.054705 +H -0.473819 2.167307 -0.166061 +H -0.357494 -2.131907 -0.525711 +H -2.815005 -2.206796 -0.303250 +H 1.559721 1.004929 -0.996007 +H 1.606935 -0.740333 -1.142059 +H 1.667794 -0.953643 1.380397 +H 1.620373 0.799303 1.527085 +H 3.730897 -0.730941 0.168747 +H 3.686995 0.892000 0.304546 diff --git a/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-O.pdb b/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..82e4ea98dec1da3d01928ea4bf349ca1b250ced9 --- /dev/null +++ b/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-O.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 2.077 -0.808 0.025 1.00 0.00 C +HETATM 2 C2 UNL 1 0.960 -0.609 1.052 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.344 -0.200 0.412 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.055 -1.099 -0.396 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.235 -0.700 -1.025 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.718 0.594 -0.848 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.029 1.490 -0.033 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.849 1.096 0.597 1.00 0.00 C +HETATM 9 N1 UNL 1 2.262 0.416 -0.800 1.00 0.00 N1+ +HETATM 10 H1 UNL 1 1.856 -1.621 -0.674 1.00 0.00 H +HETATM 11 H2 UNL 1 3.034 -1.008 0.516 1.00 0.00 H +HETATM 12 H3 UNL 1 1.270 0.144 1.787 1.00 0.00 H +HETATM 13 H4 UNL 1 0.806 -1.538 1.614 1.00 0.00 H +HETATM 14 H5 UNL 1 -0.716 -2.124 -0.533 1.00 0.00 H +HETATM 15 H6 UNL 1 -2.792 -1.404 -1.641 1.00 0.00 H +HETATM 16 H7 UNL 1 -3.647 0.898 -1.327 1.00 0.00 H +HETATM 17 H8 UNL 1 -2.427 2.491 0.124 1.00 0.00 H +HETATM 18 H9 UNL 1 -0.346 1.809 1.248 1.00 0.00 H +HETATM 19 H10 UNL 1 2.500 1.235 -0.227 1.00 0.00 H +HETATM 20 H11 UNL 1 1.393 0.645 -1.308 1.00 0.00 H +HETATM 21 H12 UNL 1 3.002 0.294 -1.502 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 12 13 +CONECT 3 4 4 8 +CONECT 4 5 14 +CONECT 5 6 6 15 +CONECT 6 7 16 +CONECT 7 8 8 17 +CONECT 8 18 +CONECT 9 19 20 21 +END diff --git a/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-O.sdf b/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..837a8c8dbe96b0ece4e759e834d56db534ce90d2 --- /dev/null +++ b/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-O.sdf @@ -0,0 +1,48 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 2.0771 -0.8083 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9596 -0.6094 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3442 -0.1997 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0552 -1.0988 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2350 -0.7001 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7184 0.5942 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0291 1.4896 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8486 1.0958 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2617 0.4164 -0.8004 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8560 -1.6213 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0338 -1.0078 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2697 0.1443 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8057 -1.5385 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7158 -2.1241 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7920 -1.4037 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6472 0.8982 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4269 2.4906 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3462 1.8091 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4997 1.2352 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3929 0.6447 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0023 0.2935 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 1 9 1 0 + 8 3 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 4 14 1 0 + 5 15 1 0 + 6 16 1 0 + 7 17 1 0 + 8 18 1 0 + 9 19 1 0 + 9 20 1 0 + 9 21 1 0 +M CHG 1 9 1 +M END diff --git a/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-O.xyz b/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e7b4fff990407bda61f1612acbb5a22755fc3115 --- /dev/null +++ b/structures_3d/BHHGXPLMPWCGHP-UHFFFAOYSA-O.xyz @@ -0,0 +1,23 @@ +21 + +C 2.077123 -0.808316 0.024889 +C 0.959561 -0.609431 1.051891 +C -0.344244 -0.199725 0.412193 +C -1.055184 -1.098769 -0.395850 +C -2.235036 -0.700062 -1.024744 +C -2.718367 0.594239 -0.847778 +C -2.029148 1.489623 -0.033307 +C -0.848575 1.095792 0.597441 +N 2.261712 0.416431 -0.800365 +H 1.856033 -1.621312 -0.673537 +H 3.033821 -1.007828 0.516409 +H 1.269745 0.144298 1.786597 +H 0.805697 -1.538491 1.614143 +H -0.715780 -2.124123 -0.532682 +H -2.791970 -1.403703 -1.640851 +H -3.647160 0.898199 -1.326873 +H -2.426931 2.490607 0.123638 +H -0.346227 1.809136 1.248431 +H 2.499740 1.235250 -0.227066 +H 1.392887 0.644650 -1.308445 +H 3.002301 0.293535 -1.501945 diff --git a/structures_3d/BHPQYMZQTOCNFJ-UHFFFAOYSA-N.pdb b/structures_3d/BHPQYMZQTOCNFJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b50d7e6a32d68aee1c1fdccd7236c9d4b13a3310 --- /dev/null +++ b/structures_3d/BHPQYMZQTOCNFJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 CA1 UNL 1 0.000 0.000 0.000 1.00 0.00 CA2+ +END diff --git a/structures_3d/BHPQYMZQTOCNFJ-UHFFFAOYSA-N.sdf b/structures_3d/BHPQYMZQTOCNFJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b8eb620ca3fb3f9dce4daef1de1fd333c25e5a5d --- /dev/null +++ b/structures_3d/BHPQYMZQTOCNFJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Ca 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 2 +M END diff --git a/structures_3d/BHPQYMZQTOCNFJ-UHFFFAOYSA-N.xyz b/structures_3d/BHPQYMZQTOCNFJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..59ee1da36c1643317ad328a3712f37842517a805 --- /dev/null +++ b/structures_3d/BHPQYMZQTOCNFJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Ca 0.000000 0.000000 0.000000 diff --git a/structures_3d/BHQCQFFYRZLCQQ-OELDTZBJSA-N.pdb b/structures_3d/BHQCQFFYRZLCQQ-OELDTZBJSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9bc5e89883e7e4edefa0473c2f0cc1e324848d58 --- /dev/null +++ b/structures_3d/BHQCQFFYRZLCQQ-OELDTZBJSA-N.pdb @@ -0,0 +1,98 @@ +HETATM 1 C1 UNL 1 3.596 -2.530 -0.919 1.00 0.00 C +HETATM 2 C2 UNL 1 3.956 -1.293 -0.082 1.00 0.00 C +HETATM 3 C3 UNL 1 4.820 -0.351 -0.944 1.00 0.00 C +HETATM 4 C4 UNL 1 5.540 0.733 -0.139 1.00 0.00 C +HETATM 5 C5 UNL 1 6.544 1.480 -0.986 1.00 0.00 C +HETATM 6 O1 UNL 1 6.796 1.321 -2.171 1.00 0.00 O +HETATM 7 O2 UNL 1 7.212 2.404 -0.264 1.00 0.00 O +HETATM 8 C6 UNL 1 2.808 -0.621 0.743 1.00 0.00 C +HETATM 9 C7 UNL 1 2.163 -1.634 1.696 1.00 0.00 C +HETATM 10 C8 UNL 1 0.911 -0.968 2.240 1.00 0.00 C +HETATM 11 C9 UNL 1 0.611 0.254 1.349 1.00 0.00 C +HETATM 12 C10 UNL 1 1.566 0.115 0.104 1.00 0.00 C +HETATM 13 C11 UNL 1 0.891 -0.675 -1.039 1.00 0.00 C +HETATM 14 C12 UNL 1 -0.585 -0.341 -1.268 1.00 0.00 C +HETATM 15 C13 UNL 1 -1.426 -0.555 0.000 1.00 0.00 C +HETATM 16 C14 UNL 1 -0.929 0.377 1.129 1.00 0.00 C +HETATM 17 C15 UNL 1 -1.442 1.835 0.995 1.00 0.00 C +HETATM 18 C16 UNL 1 -2.953 1.897 0.788 1.00 0.00 C +HETATM 19 C17 UNL 1 -3.427 1.019 -0.388 1.00 0.00 C +HETATM 20 C18 UNL 1 -2.982 -0.462 -0.235 1.00 0.00 C +HETATM 21 C19 UNL 1 -3.743 -1.089 0.974 1.00 0.00 C +HETATM 22 C20 UNL 1 -5.264 -0.985 0.850 1.00 0.00 C +HETATM 23 C21 UNL 1 -5.767 0.419 0.512 1.00 0.00 C +HETATM 24 C22 UNL 1 -4.946 1.135 -0.563 1.00 0.00 C +HETATM 25 O3 UNL 1 -7.112 0.309 0.010 1.00 0.00 O +HETATM 26 C23 UNL 1 -3.351 -1.268 -1.508 1.00 0.00 C +HETATM 27 O4 UNL 1 -0.829 2.517 -0.086 1.00 0.00 O +HETATM 28 O5 UNL 1 1.574 -0.470 -2.277 1.00 0.00 O +HETATM 29 C24 UNL 1 1.994 1.515 -0.382 1.00 0.00 C +HETATM 30 H1 UNL 1 4.519 -3.035 -1.240 1.00 0.00 H +HETATM 31 H2 UNL 1 3.036 -3.274 -0.351 1.00 0.00 H +HETATM 32 H3 UNL 1 3.048 -2.292 -1.831 1.00 0.00 H +HETATM 33 H4 UNL 1 4.644 -1.680 0.686 1.00 0.00 H +HETATM 34 H5 UNL 1 4.228 0.097 -1.744 1.00 0.00 H +HETATM 35 H6 UNL 1 5.585 -0.949 -1.460 1.00 0.00 H +HETATM 36 H7 UNL 1 4.831 1.462 0.262 1.00 0.00 H +HETATM 37 H8 UNL 1 6.078 0.272 0.693 1.00 0.00 H +HETATM 38 H9 UNL 1 7.807 2.837 -0.909 1.00 0.00 H +HETATM 39 H10 UNL 1 3.304 0.122 1.388 1.00 0.00 H +HETATM 40 H11 UNL 1 2.849 -1.924 2.504 1.00 0.00 H +HETATM 41 H12 UNL 1 1.860 -2.551 1.176 1.00 0.00 H +HETATM 42 H13 UNL 1 1.077 -0.631 3.273 1.00 0.00 H +HETATM 43 H14 UNL 1 0.086 -1.693 2.276 1.00 0.00 H +HETATM 44 H15 UNL 1 0.929 1.125 1.939 1.00 0.00 H +HETATM 45 H16 UNL 1 0.938 -1.747 -0.833 1.00 0.00 H +HETATM 46 H17 UNL 1 -0.701 0.667 -1.673 1.00 0.00 H +HETATM 47 H18 UNL 1 -0.922 -1.002 -2.069 1.00 0.00 H +HETATM 48 H19 UNL 1 -1.229 -1.591 0.317 1.00 0.00 H +HETATM 49 H20 UNL 1 -1.394 0.021 2.059 1.00 0.00 H +HETATM 50 H21 UNL 1 -1.189 2.386 1.907 1.00 0.00 H +HETATM 51 H22 UNL 1 -3.245 2.935 0.585 1.00 0.00 H +HETATM 52 H23 UNL 1 -3.453 1.614 1.721 1.00 0.00 H +HETATM 53 H24 UNL 1 -2.976 1.428 -1.300 1.00 0.00 H +HETATM 54 H25 UNL 1 -3.458 -0.607 1.912 1.00 0.00 H +HETATM 55 H26 UNL 1 -3.470 -2.147 1.086 1.00 0.00 H +HETATM 56 H27 UNL 1 -5.724 -1.301 1.795 1.00 0.00 H +HETATM 57 H28 UNL 1 -5.635 -1.711 0.109 1.00 0.00 H +HETATM 58 H29 UNL 1 -5.806 1.035 1.427 1.00 0.00 H +HETATM 59 H30 UNL 1 -5.221 0.753 -1.559 1.00 0.00 H +HETATM 60 H31 UNL 1 -5.248 2.193 -0.602 1.00 0.00 H +HETATM 61 H32 UNL 1 -7.667 -0.012 0.741 1.00 0.00 H +HETATM 62 H33 UNL 1 -3.032 -0.752 -2.417 1.00 0.00 H +HETATM 63 H34 UNL 1 -2.884 -2.256 -1.491 1.00 0.00 H +HETATM 64 H35 UNL 1 -4.422 -1.433 -1.618 1.00 0.00 H +HETATM 65 H36 UNL 1 -1.039 3.463 -0.010 1.00 0.00 H +HETATM 66 H37 UNL 1 1.345 0.418 -2.608 1.00 0.00 H +HETATM 67 H38 UNL 1 2.278 2.170 0.455 1.00 0.00 H +HETATM 68 H39 UNL 1 2.846 1.486 -1.062 1.00 0.00 H +HETATM 69 H40 UNL 1 1.204 2.014 -0.947 1.00 0.00 H +CONECT 1 2 30 31 32 +CONECT 2 3 8 33 +CONECT 3 4 34 35 +CONECT 4 5 36 37 +CONECT 5 6 6 7 +CONECT 7 38 +CONECT 8 9 12 39 +CONECT 9 10 40 41 +CONECT 10 11 42 43 +CONECT 11 12 16 44 +CONECT 12 13 29 +CONECT 13 14 28 45 +CONECT 14 15 46 47 +CONECT 15 16 20 48 +CONECT 16 17 49 +CONECT 17 18 27 50 +CONECT 18 19 51 52 +CONECT 19 20 24 53 +CONECT 20 21 26 +CONECT 21 22 54 55 +CONECT 22 23 56 57 +CONECT 23 24 25 58 +CONECT 24 59 60 +CONECT 25 61 +CONECT 26 62 63 64 +CONECT 27 65 +CONECT 28 66 +CONECT 29 67 68 69 +END diff --git a/structures_3d/BHQCQFFYRZLCQQ-OELDTZBJSA-N.sdf b/structures_3d/BHQCQFFYRZLCQQ-OELDTZBJSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..24a9cd2f9614cbcff694970b15d12bc0cac65c9d --- /dev/null +++ b/structures_3d/BHQCQFFYRZLCQQ-OELDTZBJSA-N.sdf @@ -0,0 +1,146 @@ + + RDKit 3D + + 69 72 0 0 0 0 0 0 0 0999 V2000 + 3.5964 -2.5300 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9558 -1.2931 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8201 -0.3509 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5400 0.7331 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5438 1.4798 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7963 1.3211 -2.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2122 2.4042 -0.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8077 -0.6212 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1627 -1.6336 1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9114 -0.9685 2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6108 0.2545 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5656 0.1147 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8905 -0.6745 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5851 -0.3407 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4263 -0.5552 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9289 0.3771 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4417 1.8346 0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9529 1.8971 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4267 1.0193 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9817 -0.4622 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7425 -1.0892 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2644 -0.9846 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7671 0.4193 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9463 1.1347 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1115 0.3090 0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3510 -1.2681 -1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8294 2.5166 -0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5736 -0.4696 -2.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9942 1.5154 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5191 -3.0348 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0357 -3.2741 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0479 -2.2917 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6436 -1.6800 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2277 0.0970 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5853 -0.9488 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8312 1.4620 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0777 0.2720 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8067 2.8370 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3043 0.1222 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8485 -1.9240 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8596 -2.5505 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0772 -0.6311 3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0858 -1.6926 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9285 1.1248 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9383 -1.7475 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7012 0.6666 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9219 -1.0019 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2287 -1.5911 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3942 0.0210 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1887 2.3859 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2453 2.9352 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4528 1.6136 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9762 1.4280 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4576 -0.6067 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4697 -2.1467 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7241 -1.3009 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6346 -1.7112 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8061 1.0349 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2214 0.7531 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2476 2.1934 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6673 -0.0120 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0323 -0.7516 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8844 -2.2562 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4218 -1.4331 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0394 3.4634 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3449 0.4177 -2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2776 2.1700 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8461 1.4858 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2043 2.0138 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 2 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 23 25 1 0 + 20 26 1 0 + 17 27 1 0 + 13 28 1 0 + 12 29 1 0 + 12 8 1 0 + 16 11 1 0 + 20 15 1 0 + 24 19 1 0 + 1 30 1 0 + 1 31 1 0 + 1 32 1 0 + 2 33 1 0 + 3 34 1 0 + 3 35 1 0 + 4 36 1 0 + 4 37 1 0 + 7 38 1 0 + 8 39 1 0 + 9 40 1 0 + 9 41 1 0 + 10 42 1 0 + 10 43 1 0 + 11 44 1 0 + 13 45 1 0 + 14 46 1 0 + 14 47 1 0 + 15 48 1 0 + 16 49 1 0 + 17 50 1 0 + 18 51 1 0 + 18 52 1 0 + 19 53 1 0 + 21 54 1 0 + 21 55 1 0 + 22 56 1 0 + 22 57 1 0 + 23 58 1 0 + 24 59 1 0 + 24 60 1 0 + 25 61 1 0 + 26 62 1 0 + 26 63 1 0 + 26 64 1 0 + 27 65 1 0 + 28 66 1 0 + 29 67 1 0 + 29 68 1 0 + 29 69 1 0 +M END diff --git a/structures_3d/BHQCQFFYRZLCQQ-OELDTZBJSA-N.xyz b/structures_3d/BHQCQFFYRZLCQQ-OELDTZBJSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..81f36b88b3cd31c80f7e46d837f5965ea81c9e4c --- /dev/null +++ b/structures_3d/BHQCQFFYRZLCQQ-OELDTZBJSA-N.xyz @@ -0,0 +1,71 @@ +69 + +C 3.596383 -2.530000 -0.919085 +C 3.955849 -1.293141 -0.081528 +C 4.820061 -0.350851 -0.944347 +C 5.540021 0.733148 -0.139256 +C 6.543767 1.479763 -0.986441 +O 6.796317 1.321113 -2.170944 +O 7.212224 2.404227 -0.264369 +C 2.807712 -0.621153 0.742976 +C 2.162722 -1.633569 1.696011 +C 0.911383 -0.968473 2.239872 +C 0.610783 0.254456 1.348910 +C 1.565550 0.114726 0.104249 +C 0.890503 -0.674525 -1.039385 +C -0.585100 -0.340704 -1.267845 +C -1.426255 -0.555219 0.000410 +C -0.928861 0.377111 1.129196 +C -1.441652 1.834633 0.994604 +C -2.952937 1.897119 0.788409 +C -3.426719 1.019313 -0.388297 +C -2.981695 -0.462185 -0.234592 +C -3.742530 -1.089188 0.973990 +C -5.264421 -0.984640 0.849922 +C -5.767134 0.419341 0.512035 +C -4.946272 1.134691 -0.563438 +O -7.111531 0.309049 0.010167 +C -3.351031 -1.268078 -1.508147 +O -0.829444 2.516630 -0.086013 +O 1.573577 -0.469571 -2.276963 +C 1.994242 1.515400 -0.382475 +H 4.519050 -3.034780 -1.240412 +H 3.035659 -3.274123 -0.351200 +H 3.047857 -2.291712 -1.830948 +H 4.643628 -1.679982 0.686349 +H 4.227675 0.096981 -1.743689 +H 5.585334 -0.948807 -1.459526 +H 4.831242 1.461976 0.262464 +H 6.077685 0.271977 0.693315 +H 7.806662 2.837043 -0.909258 +H 3.304274 0.122200 1.388407 +H 2.848516 -1.924050 2.503624 +H 1.859580 -2.550543 1.176001 +H 1.077228 -0.631147 3.272516 +H 0.085765 -1.692614 2.275908 +H 0.928545 1.124800 1.939132 +H 0.938285 -1.747466 -0.833000 +H -0.701232 0.666590 -1.672721 +H -0.921861 -1.001918 -2.069025 +H -1.228680 -1.591133 0.316741 +H -1.394196 0.021020 2.058804 +H -1.188735 2.385893 1.907043 +H -3.245321 2.935203 0.584584 +H -3.452809 1.613623 1.721045 +H -2.976247 1.428009 -1.299776 +H -3.457622 -0.606730 1.912384 +H -3.469659 -2.146680 1.086053 +H -5.724128 -1.300884 1.794869 +H -5.634606 -1.711244 0.109052 +H -5.806102 1.034904 1.427310 +H -5.221384 0.753054 -1.558839 +H -5.247646 2.193358 -0.601626 +H -7.667286 -0.011992 0.740752 +H -3.032252 -0.751572 -2.416762 +H -2.884381 -2.256246 -1.490943 +H -4.421793 -1.433146 -1.618238 +H -1.039383 3.463437 -0.010141 +H 1.344863 0.417729 -2.608384 +H 2.277588 2.169969 0.454516 +H 2.846124 1.485760 -1.062187 +H 1.204251 2.013816 -0.947263 diff --git a/structures_3d/BHXBZLPMVFUQBQ-UHFFFAOYSA-K.pdb b/structures_3d/BHXBZLPMVFUQBQ-UHFFFAOYSA-K.pdb new file mode 100644 index 0000000000000000000000000000000000000000..820ef224c9c53d5d9c5ec1bd3071f6b745e8e99d --- /dev/null +++ b/structures_3d/BHXBZLPMVFUQBQ-UHFFFAOYSA-K.pdb @@ -0,0 +1,2 @@ +HETATM 1 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +END diff --git a/structures_3d/BHXBZLPMVFUQBQ-UHFFFAOYSA-K.sdf b/structures_3d/BHXBZLPMVFUQBQ-UHFFFAOYSA-K.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ad1f125295418df2091e8624fce1e7ef952be6b2 --- /dev/null +++ b/structures_3d/BHXBZLPMVFUQBQ-UHFFFAOYSA-K.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/BHXBZLPMVFUQBQ-UHFFFAOYSA-K.xyz b/structures_3d/BHXBZLPMVFUQBQ-UHFFFAOYSA-K.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7d9d8ad4dd74afbc00f97307dd244ffcee7c6601 --- /dev/null +++ b/structures_3d/BHXBZLPMVFUQBQ-UHFFFAOYSA-K.xyz @@ -0,0 +1,3 @@ +1 + +Cl 0.000000 0.000000 0.000000 diff --git a/structures_3d/BILWUMKOASRWIX-UHFFFAOYSA-O.pdb b/structures_3d/BILWUMKOASRWIX-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3692392e77ffb801a9adfb02feab0c9676b39b45 --- /dev/null +++ b/structures_3d/BILWUMKOASRWIX-UHFFFAOYSA-O.pdb @@ -0,0 +1,59 @@ +HETATM 1 C1 UNL 1 -4.208 -1.916 0.408 1.00 0.00 C +HETATM 2 N1 UNL 1 -5.134 -2.523 1.211 1.00 0.00 N +HETATM 3 O1 UNL 1 -3.639 -2.553 -0.474 1.00 0.00 O +HETATM 4 C2 UNL 1 -4.020 -0.412 0.651 1.00 0.00 C +HETATM 5 N2 UNL 1 -2.726 0.069 0.152 1.00 0.00 N +HETATM 6 C3 UNL 1 -1.661 -0.102 1.038 1.00 0.00 C +HETATM 7 O2 UNL 1 -1.810 -0.707 2.099 1.00 0.00 O +HETATM 8 C4 UNL 1 -0.348 0.400 0.705 1.00 0.00 C +HETATM 9 C5 UNL 1 0.102 1.674 0.424 1.00 0.00 C +HETATM 10 C6 UNL 1 1.508 1.612 0.245 1.00 0.00 C +HETATM 11 C7 UNL 1 1.911 0.304 0.467 1.00 0.00 C +HETATM 12 N3 UNL 1 0.766 -0.403 0.776 1.00 0.00 N +HETATM 13 C8 UNL 1 3.202 -0.334 0.443 1.00 0.00 C +HETATM 14 O3 UNL 1 3.398 -1.521 0.661 1.00 0.00 O +HETATM 15 N4 UNL 1 4.286 0.521 0.143 1.00 0.00 N +HETATM 16 C9 UNL 1 5.567 0.153 0.067 1.00 0.00 C +HETATM 17 N5 UNL 1 5.958 -1.104 0.275 1.00 0.00 N1+ +HETATM 18 N6 UNL 1 6.501 1.068 -0.226 1.00 0.00 N +HETATM 19 C10 UNL 1 -2.669 0.351 -1.303 1.00 0.00 C +HETATM 20 C11 UNL 1 -2.697 1.845 -1.617 1.00 0.00 C +HETATM 21 C12 UNL 1 -1.564 -0.380 -2.068 1.00 0.00 C +HETATM 22 H1 UNL 1 -5.357 -2.140 2.120 1.00 0.00 H +HETATM 23 H2 UNL 1 -5.197 -3.530 1.118 1.00 0.00 H +HETATM 24 H3 UNL 1 -4.827 0.135 0.151 1.00 0.00 H +HETATM 25 H4 UNL 1 -4.103 -0.208 1.725 1.00 0.00 H +HETATM 26 H5 UNL 1 -0.515 2.563 0.380 1.00 0.00 H +HETATM 27 H6 UNL 1 2.131 2.463 0.004 1.00 0.00 H +HETATM 28 H7 UNL 1 0.733 -1.386 1.028 1.00 0.00 H +HETATM 29 H8 UNL 1 4.071 1.488 -0.026 1.00 0.00 H +HETATM 30 H9 UNL 1 6.921 -1.405 0.224 1.00 0.00 H +HETATM 31 H10 UNL 1 5.255 -1.811 0.501 1.00 0.00 H +HETATM 32 H11 UNL 1 7.479 0.809 -0.287 1.00 0.00 H +HETATM 33 H12 UNL 1 6.279 2.040 -0.395 1.00 0.00 H +HETATM 34 H13 UNL 1 -3.605 -0.049 -1.716 1.00 0.00 H +HETATM 35 H14 UNL 1 -1.742 2.332 -1.423 1.00 0.00 H +HETATM 36 H15 UNL 1 -3.466 2.356 -1.028 1.00 0.00 H +HETATM 37 H16 UNL 1 -2.926 2.004 -2.677 1.00 0.00 H +HETATM 38 H17 UNL 1 -1.776 -0.357 -3.143 1.00 0.00 H +HETATM 39 H18 UNL 1 -0.584 0.083 -1.935 1.00 0.00 H +HETATM 40 H19 UNL 1 -1.494 -1.428 -1.763 1.00 0.00 H +CONECT 1 2 3 3 4 +CONECT 2 22 23 +CONECT 4 5 24 25 +CONECT 5 6 19 +CONECT 6 7 7 8 +CONECT 8 9 9 12 +CONECT 9 10 26 +CONECT 10 11 11 27 +CONECT 11 12 13 +CONECT 12 28 +CONECT 13 14 14 15 +CONECT 15 16 29 +CONECT 16 17 17 18 +CONECT 17 30 31 +CONECT 18 32 33 +CONECT 19 20 21 34 +CONECT 20 35 36 37 +CONECT 21 38 39 40 +END diff --git a/structures_3d/BILWUMKOASRWIX-UHFFFAOYSA-O.sdf b/structures_3d/BILWUMKOASRWIX-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6f9fd3ff9d4b59693290714e70972425de02f227 --- /dev/null +++ b/structures_3d/BILWUMKOASRWIX-UHFFFAOYSA-O.sdf @@ -0,0 +1,86 @@ + + RDKit 3D + + 40 40 0 0 0 0 0 0 0 0999 V2000 + -4.2082 -1.9157 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1341 -2.5229 1.2107 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6385 -2.5531 -0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0199 -0.4121 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7256 0.0691 0.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6605 -0.1023 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8104 -0.7073 2.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3482 0.4001 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1017 1.6738 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5080 1.6117 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9114 0.3042 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7662 -0.4032 0.7761 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2015 -0.3336 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3978 -1.5206 0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2858 0.5205 0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5669 0.1534 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9583 -1.1037 0.2752 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5009 1.0679 -0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6687 0.3514 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6974 1.8447 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5643 -0.3795 -2.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3573 -2.1403 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1965 -3.5299 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8270 0.1349 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1027 -0.2082 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5152 2.5632 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1312 2.4626 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7325 -1.3864 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0708 1.4878 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9211 -1.4050 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2548 -1.8113 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4787 0.8093 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2788 2.0403 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6047 -0.0491 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7423 2.3324 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4661 2.3557 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9256 2.0040 -2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7756 -0.3573 -3.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5838 0.0830 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4938 -1.4282 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 11 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 5 19 1 0 + 19 20 1 0 + 19 21 1 0 + 12 8 1 0 + 2 22 1 0 + 2 23 1 0 + 4 24 1 0 + 4 25 1 0 + 9 26 1 0 + 10 27 1 0 + 12 28 1 0 + 15 29 1 0 + 17 30 1 0 + 17 31 1 0 + 18 32 1 0 + 18 33 1 0 + 19 34 1 0 + 20 35 1 0 + 20 36 1 0 + 20 37 1 0 + 21 38 1 0 + 21 39 1 0 + 21 40 1 0 +M CHG 1 17 1 +M END diff --git a/structures_3d/BILWUMKOASRWIX-UHFFFAOYSA-O.xyz b/structures_3d/BILWUMKOASRWIX-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5e4a57fcd13c1c0694bbcdf55603ec346a6344ce --- /dev/null +++ b/structures_3d/BILWUMKOASRWIX-UHFFFAOYSA-O.xyz @@ -0,0 +1,42 @@ +40 + +C -4.208204 -1.915684 0.407766 +N -5.134099 -2.522948 1.210728 +O -3.638531 -2.553096 -0.473693 +C -4.019919 -0.412106 0.650931 +N -2.725640 0.069066 0.152013 +C -1.660518 -0.102287 1.037524 +O -1.810426 -0.707332 2.099361 +C -0.348219 0.400140 0.705108 +C 0.101736 1.673776 0.424244 +C 1.507955 1.611670 0.245099 +C 1.911390 0.304170 0.466712 +N 0.766219 -0.403238 0.776090 +C 3.201528 -0.333628 0.443349 +O 3.397833 -1.520600 0.660886 +N 4.285831 0.520550 0.142573 +C 5.566916 0.153363 0.067479 +N 5.958289 -1.103723 0.275236 +N 6.500941 1.067909 -0.225662 +C -2.668657 0.351413 -1.302680 +C -2.697414 1.844674 -1.617174 +C -1.564259 -0.379510 -2.068100 +H -5.357314 -2.140325 2.120496 +H -5.196529 -3.529932 1.118426 +H -4.826979 0.134872 0.151136 +H -4.102690 -0.208218 1.724834 +H -0.515167 2.563160 0.379736 +H 2.131161 2.462632 0.004490 +H 0.732543 -1.386424 1.027537 +H 4.070836 1.487758 -0.025859 +H 6.921119 -1.404960 0.224262 +H 5.254776 -1.811295 0.500819 +H 7.478671 0.809277 -0.287021 +H 6.278784 2.040350 -0.394658 +H -3.604749 -0.049113 -1.716099 +H -1.742316 2.332399 -1.423021 +H -3.466060 2.355682 -1.027915 +H -2.925630 2.003976 -2.677002 +H -1.775648 -0.357254 -3.143255 +H -0.583770 0.083037 -1.934850 +H -1.493792 -1.428200 -1.763142 diff --git a/structures_3d/BJHIKXHVCXFQLS-UYFOZJQFSA-N.pdb b/structures_3d/BJHIKXHVCXFQLS-UYFOZJQFSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3068448d21609cafac4c1248ff6d2d40e7185771 --- /dev/null +++ b/structures_3d/BJHIKXHVCXFQLS-UYFOZJQFSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 O1 UNL 1 3.245 0.630 0.181 1.00 0.00 O +HETATM 2 C1 UNL 1 2.902 -0.744 0.068 1.00 0.00 C +HETATM 3 C2 UNL 1 1.628 -1.081 0.833 1.00 0.00 C +HETATM 4 O2 UNL 1 1.561 -2.082 1.551 1.00 0.00 O +HETATM 5 C3 UNL 1 0.402 -0.180 0.618 1.00 0.00 C +HETATM 6 O3 UNL 1 0.663 1.223 0.622 1.00 0.00 O +HETATM 7 C4 UNL 1 -0.341 -0.582 -0.667 1.00 0.00 C +HETATM 8 O4 UNL 1 0.491 -0.256 -1.797 1.00 0.00 O +HETATM 9 C5 UNL 1 -1.685 0.149 -0.862 1.00 0.00 C +HETATM 10 O5 UNL 1 -1.450 1.561 -1.052 1.00 0.00 O +HETATM 11 C6 UNL 1 -2.685 -0.035 0.281 1.00 0.00 C +HETATM 12 O6 UNL 1 -3.926 0.573 -0.074 1.00 0.00 O +HETATM 13 H1 UNL 1 3.683 0.741 1.047 1.00 0.00 H +HETATM 14 H2 UNL 1 3.729 -1.343 0.462 1.00 0.00 H +HETATM 15 H3 UNL 1 2.772 -0.996 -0.986 1.00 0.00 H +HETATM 16 H4 UNL 1 -0.243 -0.364 1.484 1.00 0.00 H +HETATM 17 H5 UNL 1 1.494 1.352 0.110 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.502 -1.666 -0.683 1.00 0.00 H +HETATM 19 H7 UNL 1 0.209 0.633 -2.101 1.00 0.00 H +HETATM 20 H8 UNL 1 -2.141 -0.186 -1.801 1.00 0.00 H +HETATM 21 H9 UNL 1 -0.890 1.862 -0.302 1.00 0.00 H +HETATM 22 H10 UNL 1 -2.347 0.456 1.198 1.00 0.00 H +HETATM 23 H11 UNL 1 -2.867 -1.094 0.485 1.00 0.00 H +HETATM 24 H12 UNL 1 -3.701 1.429 -0.488 1.00 0.00 H +CONECT 1 2 13 +CONECT 2 3 14 15 +CONECT 3 4 4 5 +CONECT 5 6 7 16 +CONECT 6 17 +CONECT 7 8 9 18 +CONECT 8 19 +CONECT 9 10 11 20 +CONECT 10 21 +CONECT 11 12 22 23 +CONECT 12 24 +END diff --git a/structures_3d/BJHIKXHVCXFQLS-UYFOZJQFSA-N.sdf b/structures_3d/BJHIKXHVCXFQLS-UYFOZJQFSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b66068ab2b1a48aa6036b4fe668d3cd635bf4964 --- /dev/null +++ b/structures_3d/BJHIKXHVCXFQLS-UYFOZJQFSA-N.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 24 23 0 0 0 0 0 0 0 0999 V2000 + 3.2450 0.6300 0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9018 -0.7441 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6279 -1.0806 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5610 -2.0818 1.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4017 -0.1800 0.6178 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6630 1.2228 0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3405 -0.5820 -0.6669 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4909 -0.2556 -1.7975 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6854 0.1492 -0.8618 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4501 1.5607 -1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6846 -0.0351 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9263 0.5725 -0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6831 0.7406 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7293 -1.3435 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7718 -0.9958 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2433 -0.3644 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4942 1.3518 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5023 -1.6657 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2091 0.6334 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1414 -0.1863 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8903 1.8619 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3467 0.4564 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8673 -1.0938 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7005 1.4291 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 5 16 1 1 + 6 17 1 0 + 7 18 1 1 + 8 19 1 0 + 9 20 1 6 + 10 21 1 0 + 11 22 1 0 + 11 23 1 0 + 12 24 1 0 +M END diff --git a/structures_3d/BJHIKXHVCXFQLS-UYFOZJQFSA-N.xyz b/structures_3d/BJHIKXHVCXFQLS-UYFOZJQFSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..24bb7c0e359e53c178b7b51441efb942eccb3db5 --- /dev/null +++ b/structures_3d/BJHIKXHVCXFQLS-UYFOZJQFSA-N.xyz @@ -0,0 +1,26 @@ +24 + +O 3.244978 0.630016 0.180973 +C 2.901758 -0.744119 0.068461 +C 1.627862 -1.080552 0.833087 +O 1.560997 -2.081811 1.551495 +C 0.401668 -0.179962 0.617779 +O 0.663006 1.222850 0.621739 +C -0.340504 -0.581955 -0.666894 +O 0.490881 -0.255556 -1.797499 +C -1.685448 0.149175 -0.861838 +O -1.450118 1.560651 -1.051987 +C -2.684565 -0.035143 0.281036 +O -3.926346 0.572542 -0.074419 +H 3.683091 0.740579 1.046514 +H 3.729276 -1.343458 0.461559 +H 2.771846 -0.995751 -0.986322 +H -0.243256 -0.364355 1.484091 +H 1.494233 1.351826 0.109975 +H -0.502253 -1.665678 -0.682609 +H 0.209086 0.633356 -2.101090 +H -2.141401 -0.186259 -1.800945 +H -0.890258 1.861881 -0.302337 +H -2.346686 0.456438 1.197796 +H -2.867339 -1.093795 0.485320 +H -3.700506 1.429079 -0.488192 diff --git a/structures_3d/BJHOZJGCQBGXHT-UHFFFAOYSA-M.pdb b/structures_3d/BJHOZJGCQBGXHT-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..31b22d652133313750f0ade71257091f23c4726d --- /dev/null +++ b/structures_3d/BJHOZJGCQBGXHT-UHFFFAOYSA-M.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 0.049 -2.492 0.226 1.00 0.00 C +HETATM 2 N1 UNL 1 -0.026 -1.065 0.073 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -1.161 -0.361 -0.041 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.373 -1.016 0.003 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.554 -0.301 -0.109 1.00 0.00 C +HETATM 6 C5 UNL 1 -3.578 1.074 -0.267 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.381 1.723 -0.311 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.205 1.009 -0.198 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.033 1.737 -0.247 1.00 0.00 C +HETATM 10 C9 UNL 1 1.140 1.024 -0.130 1.00 0.00 C +HETATM 11 C10 UNL 1 2.314 1.746 -0.172 1.00 0.00 C +HETATM 12 C11 UNL 1 3.522 1.129 -0.060 1.00 0.00 C +HETATM 13 C12 UNL 1 3.555 -0.230 0.096 1.00 0.00 C +HETATM 14 C13 UNL 1 2.372 -0.954 0.139 1.00 0.00 C +HETATM 15 C14 UNL 1 1.130 -0.366 0.029 1.00 0.00 C +HETATM 16 I1 UNL 1 0.000 0.000 0.000 1.00 0.00 I1- +HETATM 17 H1 UNL 1 0.388 -2.733 1.276 1.00 0.00 H +HETATM 18 H2 UNL 1 0.863 -2.894 -0.459 1.00 0.00 H +HETATM 19 H3 UNL 1 -0.865 -3.049 -0.032 1.00 0.00 H +HETATM 20 H4 UNL 1 -2.478 -2.082 0.128 1.00 0.00 H +HETATM 21 H5 UNL 1 -4.516 -0.825 -0.074 1.00 0.00 H +HETATM 22 H6 UNL 1 -4.549 1.563 -0.349 1.00 0.00 H +HETATM 23 H7 UNL 1 -2.381 2.799 -0.434 1.00 0.00 H +HETATM 24 H8 UNL 1 -0.011 2.805 -0.368 1.00 0.00 H +HETATM 25 H9 UNL 1 2.315 2.827 -0.296 1.00 0.00 H +HETATM 26 H10 UNL 1 4.458 1.672 -0.091 1.00 0.00 H +HETATM 27 H11 UNL 1 4.530 -0.722 0.186 1.00 0.00 H +HETATM 28 H12 UNL 1 2.475 -2.017 0.270 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 15 15 +CONECT 3 4 4 8 +CONECT 4 5 20 +CONECT 5 6 6 21 +CONECT 6 7 22 +CONECT 7 8 8 23 +CONECT 8 9 +CONECT 9 10 10 24 +CONECT 10 11 15 +CONECT 11 12 12 25 +CONECT 12 13 26 +CONECT 13 14 14 27 +CONECT 14 15 28 +END diff --git a/structures_3d/BJHOZJGCQBGXHT-UHFFFAOYSA-M.sdf b/structures_3d/BJHOZJGCQBGXHT-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..aec3c32a471caeaaf2211676b40491d20c46cb42 --- /dev/null +++ b/structures_3d/BJHOZJGCQBGXHT-UHFFFAOYSA-M.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 0.0490 -2.4923 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0258 -1.0654 0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1612 -0.3615 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3734 -1.0164 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5538 -0.3008 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5778 1.0737 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3806 1.7229 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2051 1.0087 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0332 1.7371 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1401 1.0241 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3144 1.7464 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5217 1.1288 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5545 -0.2296 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3719 -0.9544 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1299 -0.3658 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3877 -2.7326 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8630 -2.8944 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8646 -3.0492 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4783 -2.0817 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5161 -0.8246 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5489 1.5634 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3814 2.7985 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0108 2.8051 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3155 2.8272 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4580 1.6720 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5298 -0.7222 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4753 -2.0172 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 2 2 0 + 8 3 1 0 + 15 10 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 4 20 1 0 + 5 21 1 0 + 6 22 1 0 + 7 23 1 0 + 9 24 1 0 + 11 25 1 0 + 12 26 1 0 + 13 27 1 0 + 14 28 1 0 +M CHG 2 2 1 16 -1 +M END diff --git a/structures_3d/BJHOZJGCQBGXHT-UHFFFAOYSA-M.xyz b/structures_3d/BJHOZJGCQBGXHT-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..80de5d500ec07c0d94106f9569c6de1995a38bbe --- /dev/null +++ b/structures_3d/BJHOZJGCQBGXHT-UHFFFAOYSA-M.xyz @@ -0,0 +1,30 @@ +28 + +C 0.048966 -2.492298 0.225694 +N -0.025844 -1.065373 0.073356 +C -1.161156 -0.361458 -0.040557 +C -2.373418 -1.016397 0.003484 +C -3.553768 -0.300797 -0.109121 +C -3.577761 1.073742 -0.267429 +C -2.380584 1.722943 -0.310732 +C -1.205129 1.008741 -0.198320 +C -0.033170 1.737125 -0.246507 +C 1.140069 1.024075 -0.129604 +C 2.314428 1.746381 -0.172298 +C 3.521745 1.128771 -0.060388 +C 3.554526 -0.229628 0.096458 +C 2.371893 -0.954355 0.139041 +C 1.129909 -0.365765 0.028796 +I 0.000000 0.000000 0.000000 +H 0.387714 -2.732622 1.276167 +H 0.862961 -2.894423 -0.458946 +H -0.864582 -3.049211 -0.032149 +H -2.478299 -2.081651 0.127996 +H -4.516069 -0.824570 -0.073897 +H -4.548882 1.563390 -0.348887 +H -2.381361 2.798521 -0.434030 +H -0.010788 2.805137 -0.368131 +H 2.315478 2.827185 -0.296061 +H 4.458036 1.671951 -0.090774 +H 4.529832 -0.722202 0.186346 +H 2.475252 -2.017213 0.269871 diff --git a/structures_3d/BLALDUPQYCGKAG-UHFFFAOYSA-N.pdb b/structures_3d/BLALDUPQYCGKAG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ea0f5cc7cfd09dcceb83ac6e4b0c0ae760b9c8a6 --- /dev/null +++ b/structures_3d/BLALDUPQYCGKAG-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 -0.560 1.654 -1.093 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.044 0.448 -0.305 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.155 -0.570 0.107 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.520 -1.733 0.897 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.225 0.079 1.006 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.844 -1.161 -1.138 1.00 0.00 C +HETATM 7 O1 UNL 1 0.594 0.952 0.866 1.00 0.00 O +HETATM 8 P1 UNL 1 2.195 1.029 0.994 1.00 0.00 P +HETATM 9 O2 UNL 1 2.665 1.787 2.193 1.00 0.00 O +HETATM 10 C7 UNL 1 2.837 -0.615 0.832 1.00 0.00 C +HETATM 11 O3 UNL 1 2.623 1.783 -0.359 1.00 0.00 O +HETATM 12 H1 UNL 1 0.268 2.318 -1.360 1.00 0.00 H +HETATM 13 H2 UNL 1 -1.248 2.260 -0.497 1.00 0.00 H +HETATM 14 H3 UNL 1 -1.056 1.358 -2.021 1.00 0.00 H +HETATM 15 H4 UNL 1 0.692 -0.070 -0.930 1.00 0.00 H +HETATM 16 H5 UNL 1 0.251 -2.237 0.304 1.00 0.00 H +HETATM 17 H6 UNL 1 -1.270 -2.486 1.167 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.061 -1.385 1.828 1.00 0.00 H +HETATM 19 H8 UNL 1 -2.777 0.863 0.478 1.00 0.00 H +HETATM 20 H9 UNL 1 -1.781 0.524 1.903 1.00 0.00 H +HETATM 21 H10 UNL 1 -2.961 -0.663 1.339 1.00 0.00 H +HETATM 22 H11 UNL 1 -2.418 -0.405 -1.684 1.00 0.00 H +HETATM 23 H12 UNL 1 -2.545 -1.957 -0.860 1.00 0.00 H +HETATM 24 H13 UNL 1 -1.109 -1.593 -1.827 1.00 0.00 H +HETATM 25 H14 UNL 1 3.931 -0.594 0.851 1.00 0.00 H +HETATM 26 H15 UNL 1 2.499 -1.244 1.660 1.00 0.00 H +HETATM 27 H16 UNL 1 2.534 -1.088 -0.105 1.00 0.00 H +HETATM 28 H17 UNL 1 2.485 2.746 -0.269 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 7 15 +CONECT 3 4 5 6 +CONECT 4 16 17 18 +CONECT 5 19 20 21 +CONECT 6 22 23 24 +CONECT 7 8 +CONECT 8 9 9 10 11 +CONECT 10 25 26 27 +CONECT 11 28 +END diff --git a/structures_3d/BLALDUPQYCGKAG-UHFFFAOYSA-N.sdf b/structures_3d/BLALDUPQYCGKAG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..84e921d897e1f751f7220e63cdc07685c120f9a1 --- /dev/null +++ b/structures_3d/BLALDUPQYCGKAG-UHFFFAOYSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 28 27 0 0 0 0 0 0 0 0999 V2000 + -0.5597 1.6536 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0445 0.4479 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1554 -0.5701 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5202 -1.7334 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2251 0.0790 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8438 -1.1611 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5941 0.9516 0.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1949 1.0290 0.9944 P 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6652 1.7872 2.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8371 -0.6147 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6234 1.7831 -0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2682 2.3184 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2483 2.2601 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0557 1.3581 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6917 -0.0701 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2511 -2.2373 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2705 -2.4858 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0608 -1.3854 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7775 0.8626 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7808 0.5245 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9606 -0.6630 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4177 -0.4055 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5453 -1.9565 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1095 -1.5926 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9308 -0.5941 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4994 -1.2437 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5340 -1.0879 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4854 2.7462 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 3 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 8 11 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 4 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 5 21 1 0 + 6 22 1 0 + 6 23 1 0 + 6 24 1 0 + 10 25 1 0 + 10 26 1 0 + 10 27 1 0 + 11 28 1 0 +M END diff --git a/structures_3d/BLALDUPQYCGKAG-UHFFFAOYSA-N.xyz b/structures_3d/BLALDUPQYCGKAG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..82d1f4f88cb2e05a00550973d12e58cf0edff7c6 --- /dev/null +++ b/structures_3d/BLALDUPQYCGKAG-UHFFFAOYSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -0.559699 1.653556 -1.093313 +C -0.044463 0.447871 -0.305381 +C -1.155402 -0.570148 0.106732 +C -0.520172 -1.733436 0.897022 +C -2.225097 0.079009 1.006460 +C -1.843791 -1.161083 -1.137781 +O 0.594087 0.951630 0.865859 +P 2.194891 1.029008 0.994387 +O 2.665168 1.787196 2.193490 +C 2.837085 -0.614705 0.831890 +O 2.623355 1.783127 -0.358665 +H 0.268213 2.318398 -1.360267 +H -1.248320 2.260148 -0.496785 +H -1.055668 1.358098 -2.021177 +H 0.691738 -0.070145 -0.930432 +H 0.251143 -2.237252 0.304436 +H -1.270465 -2.485790 1.166767 +H -0.060769 -1.385447 1.828328 +H -2.777499 0.862635 0.478047 +H -1.780795 0.524472 1.903027 +H -2.960579 -0.662990 1.338960 +H -2.417685 -0.405483 -1.683666 +H -2.545294 -1.956549 -0.860428 +H -1.109451 -1.592633 -1.826938 +H 3.930756 -0.594122 0.851400 +H 2.499361 -1.243712 1.659917 +H 2.533991 -1.087857 -0.105102 +H 2.485362 2.746206 -0.269200 diff --git a/structures_3d/BLFRQYKZFKYQLO-UHFFFAOYSA-N.pdb b/structures_3d/BLFRQYKZFKYQLO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cbcb2f505542f0df4546ad7df7be104dcc8948f7 --- /dev/null +++ b/structures_3d/BLFRQYKZFKYQLO-UHFFFAOYSA-N.pdb @@ -0,0 +1,24 @@ +HETATM 1 N1 UNL 1 2.459 -0.182 0.501 1.00 0.00 N +HETATM 2 C1 UNL 1 1.560 0.656 -0.284 1.00 0.00 C +HETATM 3 C2 UNL 1 0.142 0.678 0.290 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.569 -0.678 0.209 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.984 -0.630 0.776 1.00 0.00 C +HETATM 6 O1 UNL 1 -2.819 0.209 -0.009 1.00 0.00 O +HETATM 7 H1 UNL 1 2.190 -1.160 0.409 1.00 0.00 H +HETATM 8 H2 UNL 1 3.400 -0.117 0.114 1.00 0.00 H +HETATM 9 H3 UNL 1 1.545 0.309 -1.323 1.00 0.00 H +HETATM 10 H4 UNL 1 1.954 1.678 -0.287 1.00 0.00 H +HETATM 11 H5 UNL 1 0.170 1.018 1.333 1.00 0.00 H +HETATM 12 H6 UNL 1 -0.433 1.426 -0.269 1.00 0.00 H +HETATM 13 H7 UNL 1 -0.611 -0.992 -0.840 1.00 0.00 H +HETATM 14 H8 UNL 1 -0.003 -1.435 0.762 1.00 0.00 H +HETATM 15 H9 UNL 1 -2.419 -1.634 0.762 1.00 0.00 H +HETATM 16 H10 UNL 1 -1.993 -0.275 1.812 1.00 0.00 H +HETATM 17 H11 UNL 1 -2.590 1.130 0.203 1.00 0.00 H +CONECT 1 2 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 5 13 14 +CONECT 5 6 15 16 +CONECT 6 17 +END diff --git a/structures_3d/BLFRQYKZFKYQLO-UHFFFAOYSA-N.sdf b/structures_3d/BLFRQYKZFKYQLO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6e5e38bf3e5bbeaf4aaececb261f393a0442a98a --- /dev/null +++ b/structures_3d/BLFRQYKZFKYQLO-UHFFFAOYSA-N.sdf @@ -0,0 +1,38 @@ + + RDKit 3D + + 17 16 0 0 0 0 0 0 0 0999 V2000 + 2.4588 -0.1817 0.5013 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5601 0.6559 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1417 0.6779 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5690 -0.6778 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9837 -0.6303 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8186 0.2089 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1896 -1.1602 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4000 -0.1172 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5454 0.3088 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9543 1.6781 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1701 1.0180 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4334 1.4260 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6107 -0.9924 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0025 -1.4348 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4195 -1.6342 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9925 -0.2749 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5902 1.1298 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 6 17 1 0 +M END diff --git a/structures_3d/BLFRQYKZFKYQLO-UHFFFAOYSA-N.xyz b/structures_3d/BLFRQYKZFKYQLO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..254af26dc8c44ee78ecdd087511769b31cb7aee7 --- /dev/null +++ b/structures_3d/BLFRQYKZFKYQLO-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +N 2.458838 -0.181727 0.501274 +C 1.560069 0.655948 -0.283612 +C 0.141716 0.677888 0.289910 +C -0.568951 -0.677836 0.209326 +C -1.983656 -0.630270 0.776421 +O -2.818583 0.208863 -0.008782 +H 2.189556 -1.160163 0.408561 +H 3.399995 -0.117187 0.113742 +H 1.545439 0.308800 -1.322622 +H 1.954283 1.678083 -0.287196 +H 0.170073 1.017997 1.332834 +H -0.433422 1.426013 -0.268525 +H -0.610652 -0.992354 -0.840450 +H -0.002506 -1.434807 0.762195 +H -2.419456 -1.634165 0.761877 +H -1.992500 -0.274894 1.812100 +H -2.590242 1.129811 0.202621 diff --git a/structures_3d/BLQCVWBSTNLUAH-UHFFFAOYSA-N.pdb b/structures_3d/BLQCVWBSTNLUAH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..88cb3678ecfb3b0609249ea899be33a3ae629a3d --- /dev/null +++ b/structures_3d/BLQCVWBSTNLUAH-UHFFFAOYSA-N.pdb @@ -0,0 +1,48 @@ +HETATM 1 C1 UNL 1 -3.387 -1.846 -0.618 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.655 -0.610 -0.345 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -3.248 0.587 -0.200 1.00 0.00 C +HETATM 4 N2 UNL 1 -2.297 1.505 0.040 1.00 0.00 N +HETATM 5 C3 UNL 1 -2.578 2.924 0.250 1.00 0.00 C +HETATM 6 C4 UNL 1 -1.049 0.894 0.052 1.00 0.00 C +HETATM 7 C5 UNL 1 0.238 1.404 0.255 1.00 0.00 C +HETATM 8 C6 UNL 1 1.280 0.473 0.196 1.00 0.00 C +HETATM 9 N3 UNL 1 2.655 0.610 0.345 1.00 0.00 N1+ +HETATM 10 C7 UNL 1 3.387 1.846 0.618 1.00 0.00 C +HETATM 11 C8 UNL 1 3.248 -0.587 0.200 1.00 0.00 C +HETATM 12 N4 UNL 1 2.297 -1.505 -0.040 1.00 0.00 N +HETATM 13 C9 UNL 1 2.578 -2.924 -0.250 1.00 0.00 C +HETATM 14 C10 UNL 1 1.049 -0.894 -0.052 1.00 0.00 C +HETATM 15 C11 UNL 1 -0.238 -1.404 -0.255 1.00 0.00 C +HETATM 16 C12 UNL 1 -1.280 -0.473 -0.196 1.00 0.00 C +HETATM 17 H1 UNL 1 -3.041 -2.263 -1.567 1.00 0.00 H +HETATM 18 H2 UNL 1 -3.202 -2.555 0.194 1.00 0.00 H +HETATM 19 H3 UNL 1 -4.458 -1.639 -0.682 1.00 0.00 H +HETATM 20 H4 UNL 1 -4.314 0.780 -0.266 1.00 0.00 H +HETATM 21 H5 UNL 1 -2.062 3.507 -0.518 1.00 0.00 H +HETATM 22 H6 UNL 1 -2.224 3.215 1.243 1.00 0.00 H +HETATM 23 H7 UNL 1 -3.653 3.106 0.181 1.00 0.00 H +HETATM 24 H8 UNL 1 0.416 2.454 0.446 1.00 0.00 H +HETATM 25 H9 UNL 1 3.041 2.263 1.567 1.00 0.00 H +HETATM 26 H10 UNL 1 4.458 1.639 0.681 1.00 0.00 H +HETATM 27 H11 UNL 1 3.202 2.556 -0.193 1.00 0.00 H +HETATM 28 H12 UNL 1 4.314 -0.780 0.266 1.00 0.00 H +HETATM 29 H13 UNL 1 2.062 -3.507 0.518 1.00 0.00 H +HETATM 30 H14 UNL 1 3.653 -3.106 -0.181 1.00 0.00 H +HETATM 31 H15 UNL 1 2.224 -3.215 -1.243 1.00 0.00 H +HETATM 32 H16 UNL 1 -0.416 -2.454 -0.446 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 3 16 +CONECT 3 4 20 +CONECT 4 5 6 +CONECT 5 21 22 23 +CONECT 6 7 7 16 +CONECT 7 8 24 +CONECT 8 9 14 14 +CONECT 9 10 11 11 +CONECT 10 25 26 27 +CONECT 11 12 28 +CONECT 12 13 14 +CONECT 13 29 30 31 +CONECT 14 15 +CONECT 15 16 16 32 +END diff --git a/structures_3d/BLQCVWBSTNLUAH-UHFFFAOYSA-N.sdf b/structures_3d/BLQCVWBSTNLUAH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9c3665a95cf42485560c88c84ee7e350a1c78f2c --- /dev/null +++ b/structures_3d/BLQCVWBSTNLUAH-UHFFFAOYSA-N.sdf @@ -0,0 +1,72 @@ + + RDKit 3D + + 32 34 0 0 0 0 0 0 0 0999 V2000 + -3.3865 -1.8460 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6551 -0.6095 -0.3449 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2482 0.5873 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2965 1.5048 0.0395 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5775 2.9243 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0486 0.8942 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2381 1.4039 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2805 0.4731 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6551 0.6095 0.3449 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3865 1.8460 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2482 -0.5873 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2965 -1.5048 -0.0395 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5775 -2.9243 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0486 -0.8942 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2381 -1.4039 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2804 -0.4731 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0407 -2.2629 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2024 -2.5555 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4581 -1.6393 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3142 0.7800 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0623 3.5074 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2237 3.2147 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6534 3.1059 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4162 2.4542 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0410 2.2627 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4582 1.6394 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2021 2.5556 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3142 -0.7800 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0621 -3.5074 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6534 -3.1059 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2239 -3.2146 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4162 -2.4542 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 2 0 + 11 12 1 0 + 12 13 1 0 + 8 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 2 1 0 + 16 6 1 0 + 14 12 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 3 20 1 0 + 5 21 1 0 + 5 22 1 0 + 5 23 1 0 + 7 24 1 0 + 10 25 1 0 + 10 26 1 0 + 10 27 1 0 + 11 28 1 0 + 13 29 1 0 + 13 30 1 0 + 13 31 1 0 + 15 32 1 0 +M CHG 2 2 1 9 1 +M END diff --git a/structures_3d/BLQCVWBSTNLUAH-UHFFFAOYSA-N.xyz b/structures_3d/BLQCVWBSTNLUAH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d3346894cbdefcf4eb20679331da0d9906eb1f9a --- /dev/null +++ b/structures_3d/BLQCVWBSTNLUAH-UHFFFAOYSA-N.xyz @@ -0,0 +1,34 @@ +32 + +C -3.386530 -1.845982 -0.617518 +N -2.655089 -0.609540 -0.344881 +C -3.248173 0.587276 -0.200297 +N -2.296518 1.504807 0.039531 +C -2.577547 2.924298 0.249759 +C -1.048573 0.894183 0.052477 +C 0.238090 1.403900 0.255244 +C 1.280451 0.473087 0.196104 +N 2.655093 0.609540 0.344879 +C 3.386542 1.845982 0.617503 +C 3.248170 -0.587286 0.200327 +N 2.296517 -1.504805 -0.039525 +C 2.577535 -2.924297 -0.249757 +C 1.048576 -0.894175 -0.052482 +C -0.238085 -1.403891 -0.255254 +C -1.280447 -0.473080 -0.196110 +H -3.040742 -2.262898 -1.567113 +H -3.202399 -2.555483 0.193543 +H -4.458113 -1.639307 -0.681565 +H -4.314199 0.780011 -0.266021 +H -2.062311 3.507383 -0.518133 +H -2.223711 3.214685 1.242531 +H -3.653396 3.105879 0.181321 +H 0.416217 2.454236 0.446212 +H 3.041017 2.262712 1.567275 +H 4.458156 1.639360 0.681187 +H 3.202133 2.555610 -0.193382 +H 4.314191 -0.780033 0.266083 +H 2.062135 -3.507397 0.518011 +H 3.653361 -3.105925 -0.181129 +H 2.223860 -3.214623 -1.242600 +H -0.416210 -2.454228 -0.446220 diff --git a/structures_3d/BMFVGAAISNGQNM-UHFFFAOYSA-O.pdb b/structures_3d/BMFVGAAISNGQNM-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fded323d4a2b6bcf5e07ea2f0df52c8fe31c515e --- /dev/null +++ b/structures_3d/BMFVGAAISNGQNM-UHFFFAOYSA-O.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 -1.627 -1.115 -0.231 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.041 0.177 0.340 1.00 0.00 C +HETATM 3 C3 UNL 1 0.390 0.444 -0.163 1.00 0.00 C +HETATM 4 C4 UNL 1 1.386 -0.622 0.276 1.00 0.00 C +HETATM 5 N1 UNL 1 2.746 -0.222 -0.164 1.00 0.00 N1+ +HETATM 6 C5 UNL 1 -1.947 1.358 -0.018 1.00 0.00 C +HETATM 7 H1 UNL 1 -1.615 -1.107 -1.326 1.00 0.00 H +HETATM 8 H2 UNL 1 -1.068 -1.991 0.110 1.00 0.00 H +HETATM 9 H3 UNL 1 -2.665 -1.247 0.094 1.00 0.00 H +HETATM 10 H4 UNL 1 -1.018 0.090 1.433 1.00 0.00 H +HETATM 11 H5 UNL 1 0.721 1.420 0.215 1.00 0.00 H +HETATM 12 H6 UNL 1 0.389 0.519 -1.259 1.00 0.00 H +HETATM 13 H7 UNL 1 1.424 -0.724 1.364 1.00 0.00 H +HETATM 14 H8 UNL 1 1.188 -1.594 -0.182 1.00 0.00 H +HETATM 15 H9 UNL 1 2.800 -0.124 -1.187 1.00 0.00 H +HETATM 16 H10 UNL 1 3.031 0.676 0.250 1.00 0.00 H +HETATM 17 H11 UNL 1 3.446 -0.922 0.114 1.00 0.00 H +HETATM 18 H12 UNL 1 -2.013 1.494 -1.103 1.00 0.00 H +HETATM 19 H13 UNL 1 -1.566 2.287 0.418 1.00 0.00 H +HETATM 20 H14 UNL 1 -2.960 1.202 0.366 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 6 10 +CONECT 3 4 11 12 +CONECT 4 5 13 14 +CONECT 5 15 16 17 +CONECT 6 18 19 20 +END diff --git a/structures_3d/BMFVGAAISNGQNM-UHFFFAOYSA-O.sdf b/structures_3d/BMFVGAAISNGQNM-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dcc4d5a41fc15ad74b029f3062b88047afedf1bd --- /dev/null +++ b/structures_3d/BMFVGAAISNGQNM-UHFFFAOYSA-O.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 19 0 0 0 0 0 0 0 0999 V2000 + -1.6274 -1.1150 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0409 0.1771 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3896 0.4440 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3861 -0.6216 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7460 -0.2215 -0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9467 1.3579 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6154 -1.1069 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0681 -1.9913 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6651 -1.2468 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0184 0.0903 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7212 1.4199 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3894 0.5188 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4235 -0.7242 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1882 -1.5940 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8003 -0.1239 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0305 0.6761 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4457 -0.9222 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0126 1.4943 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5655 2.2873 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9602 1.2017 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 2 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 6 20 1 0 +M CHG 1 5 1 +M END diff --git a/structures_3d/BMFVGAAISNGQNM-UHFFFAOYSA-O.xyz b/structures_3d/BMFVGAAISNGQNM-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..080e023c4cdef6175456421462fff312363762d8 --- /dev/null +++ b/structures_3d/BMFVGAAISNGQNM-UHFFFAOYSA-O.xyz @@ -0,0 +1,22 @@ +20 + +C -1.627430 -1.114998 -0.230805 +C -1.040855 0.177130 0.339700 +C 0.389574 0.443955 -0.163360 +C 1.386091 -0.621565 0.275710 +N 2.745954 -0.221526 -0.164164 +C -1.946660 1.357949 -0.017963 +H -1.615446 -1.106853 -1.325952 +H -1.068058 -1.991298 0.110299 +H -2.665148 -1.246776 0.094423 +H -1.018358 0.090271 1.433463 +H 0.721191 1.419878 0.215258 +H 0.389355 0.518829 -1.258660 +H 1.423518 -0.724228 1.364032 +H 1.188169 -1.594023 -0.182200 +H 2.800277 -0.123899 -1.186845 +H 3.030524 0.676098 0.250133 +H 3.445686 -0.922242 0.114108 +H -2.012596 1.494283 -1.102829 +H -1.565549 2.287325 0.418370 +H -2.960239 1.201691 0.366377 diff --git a/structures_3d/BMQZYMYBQZGEEY-UHFFFAOYSA-M.pdb b/structures_3d/BMQZYMYBQZGEEY-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5711867badf2c5361f82b0a47eaa2d612f844d7a --- /dev/null +++ b/structures_3d/BMQZYMYBQZGEEY-UHFFFAOYSA-M.pdb @@ -0,0 +1,29 @@ +HETATM 1 C1 UNL 1 2.058 1.459 -1.386 1.00 0.00 C +HETATM 2 C2 UNL 1 1.544 1.411 0.040 1.00 0.00 C +HETATM 3 N1 UNL 1 0.568 0.333 0.214 1.00 0.00 N +HETATM 4 C3 UNL 1 0.845 -0.959 0.631 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.345 -1.629 0.655 1.00 0.00 C +HETATM 6 N2 UNL 1 -1.319 -0.729 0.253 1.00 0.00 N1+ +HETATM 7 C5 UNL 1 -0.749 0.456 -0.011 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.742 -1.016 0.131 1.00 0.00 C +HETATM 9 CL1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 CL1- +HETATM 10 H1 UNL 1 2.546 0.517 -1.655 1.00 0.00 H +HETATM 11 H2 UNL 1 2.782 2.270 -1.506 1.00 0.00 H +HETATM 12 H3 UNL 1 1.236 1.621 -2.090 1.00 0.00 H +HETATM 13 H4 UNL 1 2.371 1.253 0.741 1.00 0.00 H +HETATM 14 H5 UNL 1 1.060 2.358 0.303 1.00 0.00 H +HETATM 15 H6 UNL 1 1.861 -1.234 0.857 1.00 0.00 H +HETATM 16 H7 UNL 1 -0.631 -2.636 0.907 1.00 0.00 H +HETATM 17 H8 UNL 1 -1.259 1.352 -0.347 1.00 0.00 H +HETATM 18 H9 UNL 1 -2.885 -1.797 -0.621 1.00 0.00 H +HETATM 19 H10 UNL 1 -3.279 -0.114 -0.176 1.00 0.00 H +HETATM 20 H11 UNL 1 -3.123 -1.354 1.098 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 13 14 +CONECT 3 4 7 +CONECT 4 5 5 15 +CONECT 5 6 16 +CONECT 6 7 7 8 +CONECT 7 17 +CONECT 8 18 19 20 +END diff --git a/structures_3d/BMQZYMYBQZGEEY-UHFFFAOYSA-M.sdf b/structures_3d/BMQZYMYBQZGEEY-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8d027e5713d4103f2be7526578f97f5cef0112da --- /dev/null +++ b/structures_3d/BMQZYMYBQZGEEY-UHFFFAOYSA-M.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 19 0 0 0 0 0 0 0 0999 V2000 + 2.0582 1.4590 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5440 1.4113 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5680 0.3334 0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8451 -0.9591 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3452 -1.6291 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3186 -0.7292 0.2531 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7494 0.4560 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7419 -1.0161 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5462 0.5169 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7822 2.2702 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2364 1.6212 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3706 1.2535 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0598 2.3579 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8612 -1.2345 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6306 -2.6360 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2593 1.3519 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8849 -1.7971 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2785 -0.1143 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1234 -1.3541 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 7 3 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 4 15 1 0 + 5 16 1 0 + 7 17 1 0 + 8 18 1 0 + 8 19 1 0 + 8 20 1 0 +M CHG 2 6 1 9 -1 +M END diff --git a/structures_3d/BMQZYMYBQZGEEY-UHFFFAOYSA-M.xyz b/structures_3d/BMQZYMYBQZGEEY-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1a3af6558ee9202813267e009d3e91bf26e36476 --- /dev/null +++ b/structures_3d/BMQZYMYBQZGEEY-UHFFFAOYSA-M.xyz @@ -0,0 +1,22 @@ +20 + +C 2.058182 1.458962 -1.385505 +C 1.544027 1.411310 0.039839 +N 0.568003 0.333351 0.213969 +C 0.845141 -0.959099 0.631394 +C -0.345171 -1.629060 0.655378 +N -1.318604 -0.729220 0.253089 +C -0.749363 0.455989 -0.011027 +C -2.741899 -1.016135 0.130599 +Cl -4.990559 0.713629 -2.431906 +H 2.546153 0.516890 -1.655110 +H 2.782174 2.270222 -1.505661 +H 1.236380 1.621249 -2.090252 +H 2.370602 1.253473 0.741146 +H 1.059752 2.357931 0.303454 +H 1.861183 -1.234452 0.856754 +H -0.630631 -2.636004 0.907456 +H -1.259300 1.351882 -0.346814 +H -2.884853 -1.797134 -0.620897 +H -3.278523 -0.114338 -0.175790 +H -3.123353 -1.354051 1.097819 diff --git a/structures_3d/BMTADKZCRRGXRW-UHFFFAOYSA-N.pdb b/structures_3d/BMTADKZCRRGXRW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c5a56d893f762b35ca4ee321b69f77f6597fa876 --- /dev/null +++ b/structures_3d/BMTADKZCRRGXRW-UHFFFAOYSA-N.pdb @@ -0,0 +1,17 @@ +HETATM 1 C1 UNL 1 -0.239 -1.116 -0.023 1.00 0.00 C +HETATM 2 C2 UNL 1 1.089 -0.435 0.131 1.00 0.00 C +HETATM 3 C3 UNL 1 0.923 0.895 0.105 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.474 1.198 -0.062 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.171 0.055 -0.139 1.00 0.00 C +HETATM 6 H1 UNL 1 -0.476 -1.725 0.854 1.00 0.00 H +HETATM 7 H2 UNL 1 -0.266 -1.734 -0.924 1.00 0.00 H +HETATM 8 H3 UNL 1 2.031 -0.950 0.245 1.00 0.00 H +HETATM 9 H4 UNL 1 1.700 1.638 0.193 1.00 0.00 H +HETATM 10 H5 UNL 1 -0.877 2.198 -0.115 1.00 0.00 H +HETATM 11 H6 UNL 1 -2.240 -0.023 -0.265 1.00 0.00 H +CONECT 1 2 5 6 7 +CONECT 2 3 3 8 +CONECT 3 4 9 +CONECT 4 5 5 10 +CONECT 5 11 +END diff --git a/structures_3d/BMTADKZCRRGXRW-UHFFFAOYSA-N.sdf b/structures_3d/BMTADKZCRRGXRW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2e0bca6a56c37ee03a8b0b636cf7e3c69d01e74f --- /dev/null +++ b/structures_3d/BMTADKZCRRGXRW-UHFFFAOYSA-N.sdf @@ -0,0 +1,27 @@ + + RDKit 3D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + -0.2394 -1.1158 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0893 -0.4354 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9230 0.8946 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4740 1.1977 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1709 0.0551 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4763 -1.7253 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 -1.7344 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0313 -0.9497 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7001 1.6385 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8770 2.1977 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2400 -0.0229 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 1 1 0 + 1 6 1 0 + 1 7 1 0 + 2 8 1 0 + 3 9 1 0 + 4 10 1 0 + 5 11 1 0 +M END diff --git a/structures_3d/BMTADKZCRRGXRW-UHFFFAOYSA-N.xyz b/structures_3d/BMTADKZCRRGXRW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cbe4413cc0fadc6968319499ecfbe070fa962b83 --- /dev/null +++ b/structures_3d/BMTADKZCRRGXRW-UHFFFAOYSA-N.xyz @@ -0,0 +1,13 @@ +11 + +C -0.239413 -1.115759 -0.022587 +C 1.089290 -0.435370 0.130954 +C 0.922971 0.894562 0.104503 +C -0.474026 1.197694 -0.062148 +C -1.170894 0.055065 -0.138652 +H -0.476267 -1.725336 0.854166 +H -0.266109 -1.734428 -0.924205 +H 2.031309 -0.949718 0.244910 +H 1.700101 1.638490 0.192546 +H -0.876955 2.197683 -0.114888 +H -2.240006 -0.022884 -0.264599 diff --git a/structures_3d/BMVXCPBXGZKUPN-UHFFFAOYSA-O.pdb b/structures_3d/BMVXCPBXGZKUPN-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..40cfc937711c1e06970c0e2e1ebf6d8f0a124ffc --- /dev/null +++ b/structures_3d/BMVXCPBXGZKUPN-UHFFFAOYSA-O.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 -2.465 0.962 0.023 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.190 -0.498 0.346 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.262 -1.183 -0.659 1.00 0.00 C +HETATM 4 C4 UNL 1 0.133 -0.565 -0.804 1.00 0.00 C +HETATM 5 C5 UNL 1 0.935 -0.567 0.501 1.00 0.00 C +HETATM 6 C6 UNL 1 2.388 -0.146 0.316 1.00 0.00 C +HETATM 7 N1 UNL 1 2.471 1.268 -0.118 1.00 0.00 N1+ +HETATM 8 H1 UNL 1 -2.851 1.074 -0.995 1.00 0.00 H +HETATM 9 H2 UNL 1 -3.211 1.366 0.715 1.00 0.00 H +HETATM 10 H3 UNL 1 -1.561 1.571 0.120 1.00 0.00 H +HETATM 11 H4 UNL 1 -1.782 -0.578 1.359 1.00 0.00 H +HETATM 12 H5 UNL 1 -3.145 -1.038 0.355 1.00 0.00 H +HETATM 13 H6 UNL 1 -1.155 -2.237 -0.371 1.00 0.00 H +HETATM 14 H7 UNL 1 -1.744 -1.183 -1.645 1.00 0.00 H +HETATM 15 H8 UNL 1 0.043 0.455 -1.194 1.00 0.00 H +HETATM 16 H9 UNL 1 0.681 -1.139 -1.562 1.00 0.00 H +HETATM 17 H10 UNL 1 0.924 -1.579 0.925 1.00 0.00 H +HETATM 18 H11 UNL 1 0.459 0.091 1.236 1.00 0.00 H +HETATM 19 H12 UNL 1 2.936 -0.215 1.261 1.00 0.00 H +HETATM 20 H13 UNL 1 2.899 -0.747 -0.442 1.00 0.00 H +HETATM 21 H14 UNL 1 2.063 1.410 -1.051 1.00 0.00 H +HETATM 22 H15 UNL 1 1.984 1.896 0.535 1.00 0.00 H +HETATM 23 H16 UNL 1 3.450 1.580 -0.168 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 19 20 +CONECT 7 21 22 23 +END diff --git a/structures_3d/BMVXCPBXGZKUPN-UHFFFAOYSA-O.sdf b/structures_3d/BMVXCPBXGZKUPN-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7bab5e21fcc35af31a17d9e7e3060b2a612a9cbd --- /dev/null +++ b/structures_3d/BMVXCPBXGZKUPN-UHFFFAOYSA-O.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + -2.4646 0.9625 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1904 -0.4979 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2617 -1.1835 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1328 -0.5645 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9349 -0.5673 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3883 -0.1464 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4714 1.2680 -0.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8508 1.0740 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2110 1.3663 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5608 1.5711 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7822 -0.5782 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1452 -1.0376 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1549 -2.2366 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7440 -1.1827 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0426 0.4548 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6806 -1.1386 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9238 -1.5787 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4587 0.0913 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9361 -0.2146 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8993 -0.7467 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0627 1.4096 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9841 1.8956 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4503 1.5802 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 7 23 1 0 +M CHG 1 7 1 +M END diff --git a/structures_3d/BMVXCPBXGZKUPN-UHFFFAOYSA-O.xyz b/structures_3d/BMVXCPBXGZKUPN-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3d8827993f91b834352b00e1946ee06f0fe40db8 --- /dev/null +++ b/structures_3d/BMVXCPBXGZKUPN-UHFFFAOYSA-O.xyz @@ -0,0 +1,25 @@ +23 + +C -2.464605 0.962464 0.022930 +C -2.190382 -0.497879 0.346116 +C -1.261728 -1.183477 -0.659068 +C 0.132833 -0.564527 -0.804007 +C 0.934934 -0.567310 0.500941 +C 2.388335 -0.146365 0.316042 +N 2.471413 1.268021 -0.118251 +H -2.850849 1.074009 -0.995096 +H -3.211045 1.366269 0.714506 +H -1.560772 1.571128 0.119896 +H -1.782211 -0.578247 1.359500 +H -3.145203 -1.037571 0.355068 +H -1.154928 -2.236614 -0.370516 +H -1.743977 -1.182740 -1.644662 +H 0.042592 0.454797 -1.194462 +H 0.680562 -1.138633 -1.561893 +H 0.923794 -1.578660 0.925280 +H 0.458711 0.091340 1.236494 +H 2.936093 -0.214649 1.260598 +H 2.899300 -0.746663 -0.442468 +H 2.062673 1.409566 -1.051150 +H 1.984124 1.895583 0.535192 +H 3.450335 1.580160 -0.168067 diff --git a/structures_3d/BNHPKDXZBXPOAL-UHFFFAOYSA-N.pdb b/structures_3d/BNHPKDXZBXPOAL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7e304c10d65912f365df5f14af0c4cf538fdf67a --- /dev/null +++ b/structures_3d/BNHPKDXZBXPOAL-UHFFFAOYSA-N.pdb @@ -0,0 +1,73 @@ +HETATM 1 C1 UNL 1 0.712 -0.048 -0.339 1.00 0.00 C +HETATM 2 C2 UNL 1 1.779 0.141 0.750 1.00 0.00 C +HETATM 3 N1 UNL 1 3.212 0.059 0.245 1.00 0.00 N1+ +HETATM 4 C3 UNL 1 3.574 1.156 -0.798 1.00 0.00 C +HETATM 5 C4 UNL 1 5.075 1.040 -1.178 1.00 0.00 C +HETATM 6 N2 UNL 1 5.780 -0.057 -0.469 1.00 0.00 N +HETATM 7 C5 UNL 1 5.081 -1.330 -0.772 1.00 0.00 C +HETATM 8 C6 UNL 1 3.580 -1.322 -0.374 1.00 0.00 C +HETATM 9 C7 UNL 1 5.657 0.193 0.987 1.00 0.00 C +HETATM 10 C8 UNL 1 4.185 0.271 1.467 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.712 0.048 0.246 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.779 -0.141 -0.843 1.00 0.00 C +HETATM 13 N3 UNL 1 -3.212 -0.059 -0.337 1.00 0.00 N1+ +HETATM 14 C11 UNL 1 -3.580 1.321 0.281 1.00 0.00 C +HETATM 15 C12 UNL 1 -5.081 1.330 0.680 1.00 0.00 C +HETATM 16 N4 UNL 1 -5.780 0.056 0.377 1.00 0.00 N +HETATM 17 C13 UNL 1 -5.657 -0.192 -1.079 1.00 0.00 C +HETATM 18 C14 UNL 1 -4.186 -0.270 -1.560 1.00 0.00 C +HETATM 19 C15 UNL 1 -5.075 -1.040 1.085 1.00 0.00 C +HETATM 20 C16 UNL 1 -3.574 -1.157 0.705 1.00 0.00 C +HETATM 21 H1 UNL 1 0.822 0.715 -1.117 1.00 0.00 H +HETATM 22 H2 UNL 1 0.826 -1.026 -0.818 1.00 0.00 H +HETATM 23 H3 UNL 1 1.670 -0.629 1.522 1.00 0.00 H +HETATM 24 H4 UNL 1 1.665 1.124 1.222 1.00 0.00 H +HETATM 25 H5 UNL 1 2.942 0.992 -1.676 1.00 0.00 H +HETATM 26 H6 UNL 1 3.345 2.124 -0.339 1.00 0.00 H +HETATM 27 H7 UNL 1 5.165 0.893 -2.262 1.00 0.00 H +HETATM 28 H8 UNL 1 5.577 1.994 -0.974 1.00 0.00 H +HETATM 29 H9 UNL 1 5.172 -1.552 -1.843 1.00 0.00 H +HETATM 30 H10 UNL 1 5.588 -2.160 -0.262 1.00 0.00 H +HETATM 31 H11 UNL 1 2.949 -1.462 -1.256 1.00 0.00 H +HETATM 32 H12 UNL 1 3.356 -2.082 0.381 1.00 0.00 H +HETATM 33 H13 UNL 1 6.176 1.124 1.248 1.00 0.00 H +HETATM 34 H14 UNL 1 6.181 -0.595 1.543 1.00 0.00 H +HETATM 35 H15 UNL 1 3.953 1.254 1.889 1.00 0.00 H +HETATM 36 H16 UNL 1 3.958 -0.517 2.193 1.00 0.00 H +HETATM 37 H17 UNL 1 -0.822 -0.715 1.024 1.00 0.00 H +HETATM 38 H18 UNL 1 -0.826 1.026 0.726 1.00 0.00 H +HETATM 39 H19 UNL 1 -1.665 -1.124 -1.315 1.00 0.00 H +HETATM 40 H20 UNL 1 -1.670 0.629 -1.615 1.00 0.00 H +HETATM 41 H21 UNL 1 -2.949 1.462 1.163 1.00 0.00 H +HETATM 42 H22 UNL 1 -3.356 2.082 -0.473 1.00 0.00 H +HETATM 43 H23 UNL 1 -5.588 2.159 0.171 1.00 0.00 H +HETATM 44 H24 UNL 1 -5.172 1.551 1.751 1.00 0.00 H +HETATM 45 H25 UNL 1 -6.176 -1.123 -1.340 1.00 0.00 H +HETATM 46 H26 UNL 1 -6.181 0.596 -1.634 1.00 0.00 H +HETATM 47 H27 UNL 1 -3.953 -1.254 -1.982 1.00 0.00 H +HETATM 48 H28 UNL 1 -3.958 0.518 -2.285 1.00 0.00 H +HETATM 49 H29 UNL 1 -5.165 -0.893 2.169 1.00 0.00 H +HETATM 50 H30 UNL 1 -5.577 -1.995 0.881 1.00 0.00 H +HETATM 51 H31 UNL 1 -3.344 -2.124 0.246 1.00 0.00 H +HETATM 52 H32 UNL 1 -2.942 -0.993 1.583 1.00 0.00 H +CONECT 1 2 11 21 22 +CONECT 2 3 23 24 +CONECT 3 4 8 10 +CONECT 4 5 25 26 +CONECT 5 6 27 28 +CONECT 6 7 9 +CONECT 7 8 29 30 +CONECT 8 31 32 +CONECT 9 10 33 34 +CONECT 10 35 36 +CONECT 11 12 37 38 +CONECT 12 13 39 40 +CONECT 13 14 18 20 +CONECT 14 15 41 42 +CONECT 15 16 43 44 +CONECT 16 17 19 +CONECT 17 18 45 46 +CONECT 18 47 48 +CONECT 19 20 49 50 +CONECT 20 51 52 +END diff --git a/structures_3d/BNHPKDXZBXPOAL-UHFFFAOYSA-N.sdf b/structures_3d/BNHPKDXZBXPOAL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..794e4cd7a3ab9b0cae6e5cc344a2fd5aa2375be8 --- /dev/null +++ b/structures_3d/BNHPKDXZBXPOAL-UHFFFAOYSA-N.sdf @@ -0,0 +1,113 @@ + + RDKit 3D + + 52 55 0 0 0 0 0 0 0 0999 V2000 + 0.7125 -0.0480 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7786 0.1414 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2119 0.0588 0.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5737 1.1564 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0749 1.0400 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7803 -0.0566 -0.4692 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0814 -1.3303 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5804 -1.3215 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6566 0.1928 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1855 0.2708 1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7125 0.0482 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7787 -0.1412 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2119 -0.0587 -0.3374 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5804 1.3214 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0812 1.3300 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7802 0.0564 0.3771 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6568 -0.1924 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1857 -0.2705 -1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0746 -1.0404 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5735 -1.1566 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8216 0.7154 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8265 -1.0259 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6700 -0.6289 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6652 1.1243 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9423 0.9923 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3446 2.1236 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1652 0.8925 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5771 1.9942 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1721 -1.5518 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5884 -2.1595 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9491 -1.4623 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3559 -2.0820 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1760 1.1236 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1810 -0.5949 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9528 1.2543 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9578 -0.5175 2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8216 -0.7152 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8264 1.0261 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6653 -1.1240 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6702 0.6292 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9488 1.4620 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3561 2.0821 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5884 2.1594 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1717 1.5511 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1764 -1.1230 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1812 0.5957 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9532 -1.2539 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9581 0.5179 -2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1648 -0.8934 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5768 -1.9946 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3444 -2.1237 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9420 -0.9927 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 1 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 16 19 1 0 + 19 20 1 0 + 8 3 1 0 + 18 13 1 0 + 10 3 1 0 + 20 13 1 0 + 1 21 1 0 + 1 22 1 0 + 2 23 1 0 + 2 24 1 0 + 4 25 1 0 + 4 26 1 0 + 5 27 1 0 + 5 28 1 0 + 7 29 1 0 + 7 30 1 0 + 8 31 1 0 + 8 32 1 0 + 9 33 1 0 + 9 34 1 0 + 10 35 1 0 + 10 36 1 0 + 11 37 1 0 + 11 38 1 0 + 12 39 1 0 + 12 40 1 0 + 14 41 1 0 + 14 42 1 0 + 15 43 1 0 + 15 44 1 0 + 17 45 1 0 + 17 46 1 0 + 18 47 1 0 + 18 48 1 0 + 19 49 1 0 + 19 50 1 0 + 20 51 1 0 + 20 52 1 0 +M CHG 2 3 1 13 1 +M END diff --git a/structures_3d/BNHPKDXZBXPOAL-UHFFFAOYSA-N.xyz b/structures_3d/BNHPKDXZBXPOAL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..65cfc0ead10b79128bce84d55dc92210cb670f34 --- /dev/null +++ b/structures_3d/BNHPKDXZBXPOAL-UHFFFAOYSA-N.xyz @@ -0,0 +1,54 @@ +52 + +C 0.712474 -0.048036 -0.339177 +C 1.778634 0.141406 0.749959 +N 3.211887 0.058765 0.244780 +C 3.573686 1.156375 -0.798177 +C 5.074868 1.039990 -1.178034 +N 5.780340 -0.056566 -0.469206 +C 5.081392 -1.330350 -0.771677 +C 3.580436 -1.321504 -0.373650 +C 5.656628 0.192770 0.986976 +C 4.185463 0.270807 1.467108 +C -0.712474 0.048182 0.246178 +C -1.778747 -0.141173 -0.842865 +N -3.211933 -0.058698 -0.337419 +C -3.580404 1.321394 0.281458 +C -5.081237 1.330045 0.679936 +N -5.780247 0.056367 0.377135 +C -5.656820 -0.192382 -1.079176 +C -4.185744 -0.270465 -1.559599 +C -5.074632 -1.040448 1.085415 +C -3.573503 -1.156617 0.705307 +H 0.821586 0.715351 -1.116538 +H 0.826462 -1.025933 -0.818427 +H 1.669954 -0.628865 1.522484 +H 1.665186 1.124280 1.222204 +H 2.942286 0.992328 -1.676072 +H 3.344587 2.123635 -0.339082 +H 5.165229 0.892506 -2.261672 +H 5.577070 1.994167 -0.974400 +H 5.172121 -1.551834 -1.842622 +H 5.588388 -2.159502 -0.262173 +H 2.949106 -1.462282 -1.255622 +H 3.355860 -2.081997 0.381369 +H 6.175969 1.123563 1.247798 +H 6.181030 -0.594932 1.542538 +H 3.952773 1.254259 1.889408 +H 3.957795 -0.517456 2.192695 +H -0.821568 -0.715245 1.023507 +H -0.826412 1.026055 0.725506 +H -1.665316 -1.123984 -1.315257 +H -1.670233 0.629217 -1.615296 +H -2.948842 1.461999 1.163294 +H -3.356087 2.082084 -0.473443 +H -5.588390 2.159397 0.170910 +H -5.171660 1.551090 1.750987 +H -6.176392 -1.122954 -1.340334 +H -6.181158 0.595685 -1.634281 +H -3.953217 -1.253896 -1.982064 +H -3.958144 0.517865 -2.285140 +H -5.164831 -0.893394 2.169136 +H -5.576825 -1.994576 0.881490 +H -3.344404 -2.123747 0.245930 +H -2.941989 -0.992749 1.583159 diff --git a/structures_3d/BNRCUOYWRMXMIF-UHFFFAOYSA-N.pdb b/structures_3d/BNRCUOYWRMXMIF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7eba76c299584218e66124cf3a8f5366e94f515c --- /dev/null +++ b/structures_3d/BNRCUOYWRMXMIF-UHFFFAOYSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 3.741 0.737 -2.009 1.00 0.00 C +HETATM 2 C2 UNL 1 3.629 -0.148 -1.017 1.00 0.00 C +HETATM 3 N1 UNL 1 2.569 -0.133 -0.132 1.00 0.00 N +HETATM 4 C3 UNL 1 2.436 -1.058 0.903 1.00 0.00 C +HETATM 5 C4 UNL 1 1.284 -0.759 1.575 1.00 0.00 C +HETATM 6 N2 UNL 1 0.727 0.337 0.941 1.00 0.00 N1+ +HETATM 7 C5 UNL 1 1.519 0.710 -0.079 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.513 1.017 1.317 1.00 0.00 C +HETATM 9 C7 UNL 1 -1.649 0.389 0.580 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.421 -0.615 1.163 1.00 0.00 C +HETATM 11 F1 UNL 1 -2.132 -1.023 2.407 1.00 0.00 F +HETATM 12 C9 UNL 1 -3.473 -1.210 0.466 1.00 0.00 C +HETATM 13 F2 UNL 1 -4.195 -2.175 1.046 1.00 0.00 F +HETATM 14 C10 UNL 1 -3.773 -0.819 -0.834 1.00 0.00 C +HETATM 15 C11 UNL 1 -3.000 0.170 -1.427 1.00 0.00 C +HETATM 16 C12 UNL 1 -1.949 0.765 -0.730 1.00 0.00 C +HETATM 17 F3 UNL 1 -1.194 1.699 -1.327 1.00 0.00 F +HETATM 18 F4 UNL 1 -3.259 0.545 -2.685 1.00 0.00 F +HETATM 19 H1 UNL 1 4.596 0.682 -2.680 1.00 0.00 H +HETATM 20 H2 UNL 1 3.032 1.529 -2.211 1.00 0.00 H +HETATM 21 H3 UNL 1 4.387 -0.919 -0.882 1.00 0.00 H +HETATM 22 H4 UNL 1 3.185 -1.822 1.034 1.00 0.00 H +HETATM 23 H5 UNL 1 0.783 -1.192 2.425 1.00 0.00 H +HETATM 24 H6 UNL 1 1.331 1.546 -0.742 1.00 0.00 H +HETATM 25 H7 UNL 1 -0.424 2.082 1.075 1.00 0.00 H +HETATM 26 H8 UNL 1 -0.646 0.949 2.403 1.00 0.00 H +HETATM 27 H9 UNL 1 -4.590 -1.284 -1.376 1.00 0.00 H +CONECT 1 2 2 19 20 +CONECT 2 3 21 +CONECT 3 4 7 +CONECT 4 5 5 22 +CONECT 5 6 23 +CONECT 6 7 7 8 +CONECT 7 24 +CONECT 8 9 25 26 +CONECT 9 10 10 16 +CONECT 10 11 12 +CONECT 12 13 14 14 +CONECT 14 15 27 +CONECT 15 16 16 18 +CONECT 16 17 +END diff --git a/structures_3d/BNRCUOYWRMXMIF-UHFFFAOYSA-N.sdf b/structures_3d/BNRCUOYWRMXMIF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2eb2ee581585f2d09a0ee079745e1076808a9ee0 --- /dev/null +++ b/structures_3d/BNRCUOYWRMXMIF-UHFFFAOYSA-N.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 27 28 0 0 0 0 0 0 0 0999 V2000 + 3.7413 0.7373 -2.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6291 -0.1480 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5686 -0.1329 -0.1321 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4361 -1.0583 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2835 -0.7595 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7266 0.3369 0.9414 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5186 0.7096 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5126 1.0167 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6492 0.3892 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4210 -0.6151 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1316 -1.0227 2.4068 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4729 -1.2098 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1951 -2.1753 1.0465 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7732 -0.8193 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9999 0.1703 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9487 0.7653 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1940 1.6993 -1.3272 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2595 0.5455 -2.6852 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5957 0.6821 -2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0322 1.5286 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3869 -0.9189 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1846 -1.8224 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7832 -1.1919 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3308 1.5458 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4238 2.0820 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6456 0.9493 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5900 -1.2839 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 10 12 1 0 + 12 13 1 0 + 12 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 15 18 1 0 + 7 3 1 0 + 16 9 1 0 + 1 19 1 0 + 1 20 1 0 + 2 21 1 0 + 4 22 1 0 + 5 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 14 27 1 0 +M CHG 1 6 1 +M END diff --git a/structures_3d/BNRCUOYWRMXMIF-UHFFFAOYSA-N.xyz b/structures_3d/BNRCUOYWRMXMIF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fc4b58be15a750e3ab2fd764720e196c7c23a500 --- /dev/null +++ b/structures_3d/BNRCUOYWRMXMIF-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C 3.741267 0.737332 -2.009162 +C 3.629079 -0.147974 -1.016936 +N 2.568625 -0.132917 -0.132064 +C 2.436147 -1.058297 0.902802 +C 1.283533 -0.759475 1.574593 +N 0.726620 0.336867 0.941384 +C 1.518601 0.709626 -0.078951 +C -0.512627 1.016727 1.317156 +C -1.649236 0.389177 0.579529 +C -2.421009 -0.615085 1.163025 +F -2.131561 -1.022655 2.406789 +C -3.472863 -1.209796 0.465645 +F -4.195142 -2.175309 1.046483 +C -3.773221 -0.819280 -0.833571 +C -2.999851 0.170295 -1.427023 +C -1.948700 0.765263 -0.729599 +F -1.194030 1.699281 -1.327249 +F -3.259495 0.545454 -2.685239 +H 4.595663 0.682145 -2.680333 +H 3.032219 1.528611 -2.211275 +H 4.386870 -0.918896 -0.882029 +H 3.184630 -1.822353 1.034458 +H 0.783161 -1.191941 2.425109 +H 1.330776 1.545817 -0.741712 +H -0.423822 2.082007 1.074502 +H -0.645602 0.949298 2.402913 +H -4.590029 -1.283921 -1.375917 diff --git a/structures_3d/BOAAEKGASSFCBE-UHFFFAOYSA-N.pdb b/structures_3d/BOAAEKGASSFCBE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..62c1df5d10185135f89df5ecaa0b4eb628833b65 --- /dev/null +++ b/structures_3d/BOAAEKGASSFCBE-UHFFFAOYSA-N.pdb @@ -0,0 +1,50 @@ +HETATM 1 C1 UNL 1 3.683 -0.868 -0.227 1.00 0.00 C +HETATM 2 C2 UNL 1 3.812 0.599 -0.598 1.00 0.00 C +HETATM 3 C3 UNL 1 2.788 1.517 0.076 1.00 0.00 C +HETATM 4 C4 UNL 1 1.328 1.238 -0.310 1.00 0.00 C +HETATM 5 C5 UNL 1 0.619 0.351 0.716 1.00 0.00 C +HETATM 6 N1 UNL 1 -0.807 -0.025 0.323 1.00 0.00 N1+ +HETATM 7 C6 UNL 1 -1.448 -0.843 1.493 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.894 -1.251 1.114 1.00 0.00 C +HETATM 9 N2 UNL 1 -3.307 -0.767 -0.227 1.00 0.00 N +HETATM 10 C8 UNL 1 -2.346 -1.320 -1.218 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.869 -0.925 -0.941 1.00 0.00 C +HETATM 12 C10 UNL 1 -3.166 0.713 -0.232 1.00 0.00 C +HETATM 13 C11 UNL 1 -1.723 1.202 0.074 1.00 0.00 C +HETATM 14 H1 UNL 1 3.691 -1.003 0.859 1.00 0.00 H +HETATM 15 H2 UNL 1 4.520 -1.435 -0.645 1.00 0.00 H +HETATM 16 H3 UNL 1 2.762 -1.301 -0.629 1.00 0.00 H +HETATM 17 H4 UNL 1 3.739 0.703 -1.687 1.00 0.00 H +HETATM 18 H5 UNL 1 4.815 0.941 -0.318 1.00 0.00 H +HETATM 19 H6 UNL 1 3.027 2.543 -0.233 1.00 0.00 H +HETATM 20 H7 UNL 1 2.915 1.488 1.165 1.00 0.00 H +HETATM 21 H8 UNL 1 0.813 2.204 -0.351 1.00 0.00 H +HETATM 22 H9 UNL 1 1.288 0.814 -1.317 1.00 0.00 H +HETATM 23 H10 UNL 1 1.154 -0.589 0.877 1.00 0.00 H +HETATM 24 H11 UNL 1 0.552 0.875 1.677 1.00 0.00 H +HETATM 25 H12 UNL 1 -0.813 -1.721 1.655 1.00 0.00 H +HETATM 26 H13 UNL 1 -1.434 -0.198 2.379 1.00 0.00 H +HETATM 27 H14 UNL 1 -2.988 -2.344 1.156 1.00 0.00 H +HETATM 28 H15 UNL 1 -3.591 -0.873 1.873 1.00 0.00 H +HETATM 29 H16 UNL 1 -2.432 -2.414 -1.242 1.00 0.00 H +HETATM 30 H17 UNL 1 -2.629 -0.987 -2.225 1.00 0.00 H +HETATM 31 H18 UNL 1 -0.464 -0.351 -1.779 1.00 0.00 H +HETATM 32 H19 UNL 1 -0.245 -1.803 -0.744 1.00 0.00 H +HETATM 33 H20 UNL 1 -3.485 1.107 -1.205 1.00 0.00 H +HETATM 34 H21 UNL 1 -3.861 1.150 0.497 1.00 0.00 H +HETATM 35 H22 UNL 1 -1.687 1.822 0.976 1.00 0.00 H +HETATM 36 H23 UNL 1 -1.318 1.749 -0.783 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 17 18 +CONECT 3 4 19 20 +CONECT 4 5 21 22 +CONECT 5 6 23 24 +CONECT 6 7 11 13 +CONECT 7 8 25 26 +CONECT 8 9 27 28 +CONECT 9 10 12 +CONECT 10 11 29 30 +CONECT 11 31 32 +CONECT 12 13 33 34 +CONECT 13 35 36 +END diff --git a/structures_3d/BOAAEKGASSFCBE-UHFFFAOYSA-N.sdf b/structures_3d/BOAAEKGASSFCBE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2af3f7e34304e9abe1e80f3cacc4ff81e1046214 --- /dev/null +++ b/structures_3d/BOAAEKGASSFCBE-UHFFFAOYSA-N.sdf @@ -0,0 +1,79 @@ + + RDKit 3D + + 36 37 0 0 0 0 0 0 0 0999 V2000 + 3.6825 -0.8679 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8116 0.5991 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7876 1.5173 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3282 1.2379 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6186 0.3514 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8068 -0.0247 0.3228 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4475 -0.8426 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8937 -1.2511 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3068 -0.7672 -0.2269 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3460 -1.3203 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8692 -0.9252 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1660 0.7133 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7234 1.2024 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6913 -1.0031 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5204 -1.4355 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7619 -1.3006 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7392 0.7030 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8153 0.9413 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0268 2.5432 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9145 1.4881 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8126 2.2045 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2884 0.8138 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1538 -0.5888 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5521 0.8749 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8132 -1.7209 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4341 -0.1981 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9877 -2.3436 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5906 -0.8728 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4316 -2.4140 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6290 -0.9871 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4643 -0.3513 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2452 -1.8032 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4846 1.1066 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8606 1.1503 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6870 1.8223 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3178 1.7487 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 9 12 1 0 + 12 13 1 0 + 11 6 1 0 + 13 6 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 2 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 4 22 1 0 + 5 23 1 0 + 5 24 1 0 + 7 25 1 0 + 7 26 1 0 + 8 27 1 0 + 8 28 1 0 + 10 29 1 0 + 10 30 1 0 + 11 31 1 0 + 11 32 1 0 + 12 33 1 0 + 12 34 1 0 + 13 35 1 0 + 13 36 1 0 +M CHG 1 6 1 +M END diff --git a/structures_3d/BOAAEKGASSFCBE-UHFFFAOYSA-N.xyz b/structures_3d/BOAAEKGASSFCBE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f11b7940d71c0be23010de0ff956146b087718ea --- /dev/null +++ b/structures_3d/BOAAEKGASSFCBE-UHFFFAOYSA-N.xyz @@ -0,0 +1,38 @@ +36 + +C 3.682531 -0.867944 -0.226981 +C 3.811577 0.599119 -0.598130 +C 2.787628 1.517291 0.076307 +C 1.328179 1.237905 -0.309623 +C 0.618602 0.351363 0.716024 +N -0.806769 -0.024691 0.322846 +C -1.447506 -0.842590 1.493141 +C -2.893728 -1.251105 1.114192 +N -3.306772 -0.767211 -0.226907 +C -2.345961 -1.320305 -1.218111 +C -0.869162 -0.925171 -0.941176 +C -3.165989 0.713292 -0.231602 +C -1.723404 1.202421 0.073912 +H 3.691253 -1.003140 0.858945 +H 4.520367 -1.435463 -0.644969 +H 2.761916 -1.300606 -0.629157 +H 3.739218 0.702974 -1.687297 +H 4.815321 0.941329 -0.318202 +H 3.026833 2.543165 -0.232768 +H 2.914508 1.488066 1.165098 +H 0.812634 2.204462 -0.351269 +H 1.288355 0.813844 -1.317006 +H 1.153788 -0.588775 0.877262 +H 0.552112 0.874909 1.677350 +H -0.813225 -1.720852 1.655212 +H -1.434109 -0.198128 2.378804 +H -2.987675 -2.343619 1.156198 +H -3.590611 -0.872810 1.872727 +H -2.431574 -2.414037 -1.241827 +H -2.628976 -0.987103 -2.224658 +H -0.464266 -0.351328 -1.779067 +H -0.245192 -1.803151 -0.743965 +H -3.484555 1.106563 -1.205284 +H -3.860555 1.150345 0.496939 +H -1.687011 1.822277 0.975746 +H -1.317783 1.748702 -0.782702 diff --git a/structures_3d/BOKGTLAJQHTOKE-UHFFFAOYSA-N.pdb b/structures_3d/BOKGTLAJQHTOKE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d78f1eea1d5403cc305c08fcc8e0d3068fa8b72 --- /dev/null +++ b/structures_3d/BOKGTLAJQHTOKE-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 -2.074 -1.456 0.309 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.700 -1.700 0.305 1.00 0.00 C +HETATM 3 C3 UNL 1 0.240 -0.663 0.092 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.243 0.652 -0.145 1.00 0.00 C +HETATM 5 C5 UNL 1 0.694 1.675 -0.434 1.00 0.00 C +HETATM 6 C6 UNL 1 2.066 1.425 -0.467 1.00 0.00 C +HETATM 7 C7 UNL 1 2.539 0.148 -0.204 1.00 0.00 C +HETATM 8 C8 UNL 1 1.640 -0.875 0.082 1.00 0.00 C +HETATM 9 O1 UNL 1 2.213 -2.090 0.357 1.00 0.00 O +HETATM 10 C9 UNL 1 -1.641 0.871 -0.102 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.544 -0.167 0.110 1.00 0.00 C +HETATM 12 O2 UNL 1 -2.208 2.110 -0.258 1.00 0.00 O +HETATM 13 H1 UNL 1 -2.775 -2.272 0.466 1.00 0.00 H +HETATM 14 H2 UNL 1 -0.379 -2.729 0.442 1.00 0.00 H +HETATM 15 H3 UNL 1 0.368 2.684 -0.669 1.00 0.00 H +HETATM 16 H4 UNL 1 2.763 2.226 -0.700 1.00 0.00 H +HETATM 17 H5 UNL 1 3.607 -0.055 -0.218 1.00 0.00 H +HETATM 18 H6 UNL 1 1.602 -2.598 0.911 1.00 0.00 H +HETATM 19 H7 UNL 1 -3.611 0.035 0.121 1.00 0.00 H +HETATM 20 H8 UNL 1 -1.557 2.779 0.001 1.00 0.00 H +CONECT 1 2 11 11 13 +CONECT 2 3 3 14 +CONECT 3 4 8 +CONECT 4 5 10 10 +CONECT 5 6 6 15 +CONECT 6 7 16 +CONECT 7 8 8 17 +CONECT 8 9 +CONECT 9 18 +CONECT 10 11 12 +CONECT 11 19 +CONECT 12 20 +END diff --git a/structures_3d/BOKGTLAJQHTOKE-UHFFFAOYSA-N.sdf b/structures_3d/BOKGTLAJQHTOKE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6d3d17be5cc58720ae0f19b388d09f3bc398ddec --- /dev/null +++ b/structures_3d/BOKGTLAJQHTOKE-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -2.0743 -1.4559 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7003 -1.7003 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2401 -0.6627 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2427 0.6523 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6940 1.6748 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0665 1.4247 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5392 0.1483 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6396 -0.8753 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2130 -2.0900 0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6407 0.8711 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5439 -0.1669 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2081 2.1097 -0.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7747 -2.2719 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3787 -2.7292 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3675 2.6842 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7632 2.2256 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6065 -0.0547 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6016 -2.5984 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6113 0.0354 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5565 2.7793 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 4 10 2 0 + 10 11 1 0 + 10 12 1 0 + 11 1 2 0 + 8 3 1 0 + 1 13 1 0 + 2 14 1 0 + 5 15 1 0 + 6 16 1 0 + 7 17 1 0 + 9 18 1 0 + 11 19 1 0 + 12 20 1 0 +M END diff --git a/structures_3d/BOKGTLAJQHTOKE-UHFFFAOYSA-N.xyz b/structures_3d/BOKGTLAJQHTOKE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5c89b9d8fca4a4f713f51638466b83dd20f04e79 --- /dev/null +++ b/structures_3d/BOKGTLAJQHTOKE-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C -2.074272 -1.455930 0.309251 +C -0.700341 -1.700345 0.304679 +C 0.240062 -0.662679 0.092159 +C -0.242659 0.652256 -0.144720 +C 0.693971 1.674796 -0.433526 +C 2.066489 1.424716 -0.466677 +C 2.539223 0.148265 -0.203865 +C 1.639632 -0.875275 0.081640 +O 2.212981 -2.090023 0.356693 +C -1.640661 0.871140 -0.102495 +C -2.543866 -0.166890 0.109925 +O -2.208071 2.109690 -0.257521 +H -2.774735 -2.271937 0.466021 +H -0.378732 -2.729156 0.441709 +H 0.367510 2.684161 -0.668618 +H 2.763187 2.225622 -0.699604 +H 3.606518 -0.054745 -0.218224 +H 1.601603 -2.598391 0.911318 +H -3.611336 0.035415 0.120729 +H -1.556503 2.779311 0.001126 diff --git a/structures_3d/BOXVSFHSLKQLNZ-UHFFFAOYSA-K.pdb b/structures_3d/BOXVSFHSLKQLNZ-UHFFFAOYSA-K.pdb new file mode 100644 index 0000000000000000000000000000000000000000..820ef224c9c53d5d9c5ec1bd3071f6b745e8e99d --- /dev/null +++ b/structures_3d/BOXVSFHSLKQLNZ-UHFFFAOYSA-K.pdb @@ -0,0 +1,2 @@ +HETATM 1 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +END diff --git a/structures_3d/BOXVSFHSLKQLNZ-UHFFFAOYSA-K.sdf b/structures_3d/BOXVSFHSLKQLNZ-UHFFFAOYSA-K.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ad1f125295418df2091e8624fce1e7ef952be6b2 --- /dev/null +++ b/structures_3d/BOXVSFHSLKQLNZ-UHFFFAOYSA-K.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/BOXVSFHSLKQLNZ-UHFFFAOYSA-K.xyz b/structures_3d/BOXVSFHSLKQLNZ-UHFFFAOYSA-K.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7d9d8ad4dd74afbc00f97307dd244ffcee7c6601 --- /dev/null +++ b/structures_3d/BOXVSFHSLKQLNZ-UHFFFAOYSA-K.xyz @@ -0,0 +1,3 @@ +1 + +Cl 0.000000 0.000000 0.000000 diff --git a/structures_3d/BQJCRHHNABKAKU-KBQPJGBKSA-N.pdb b/structures_3d/BQJCRHHNABKAKU-KBQPJGBKSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..66b3de0a675cdedf561d1fa79160cdcde9fbd1cd --- /dev/null +++ b/structures_3d/BQJCRHHNABKAKU-KBQPJGBKSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 3.549 -0.723 0.255 1.00 0.00 C +HETATM 2 N1 UNL 1 2.261 -1.378 0.456 1.00 0.00 N +HETATM 3 C2 UNL 1 1.591 -0.911 1.672 1.00 0.00 C +HETATM 4 C3 UNL 1 0.845 0.411 1.496 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.024 0.477 0.220 1.00 0.00 C +HETATM 6 C5 UNL 1 0.751 0.065 -1.039 1.00 0.00 C +HETATM 7 C6 UNL 1 1.376 -1.334 -0.730 1.00 0.00 C +HETATM 8 C7 UNL 1 0.198 -2.390 -0.546 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.115 -1.808 -0.048 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.175 -0.451 0.242 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.357 0.237 0.354 1.00 0.00 C +HETATM 12 C11 UNL 1 -3.550 -0.450 0.366 1.00 0.00 C +HETATM 13 C12 UNL 1 -3.533 -1.837 0.211 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.318 -2.516 -0.021 1.00 0.00 C +HETATM 15 O1 UNL 1 -4.738 0.202 0.487 1.00 0.00 O +HETATM 16 O2 UNL 1 -2.210 1.599 0.324 1.00 0.00 O +HETATM 17 C14 UNL 1 -0.763 1.834 0.170 1.00 0.00 C +HETATM 18 C15 UNL 1 -0.442 2.643 -1.110 1.00 0.00 C +HETATM 19 C16 UNL 1 0.979 2.434 -1.590 1.00 0.00 C +HETATM 20 C17 UNL 1 1.567 1.224 -1.537 1.00 0.00 C +HETATM 21 O3 UNL 1 -0.601 4.036 -0.833 1.00 0.00 O +HETATM 22 H1 UNL 1 3.479 0.367 0.215 1.00 0.00 H +HETATM 23 H2 UNL 1 4.028 -1.076 -0.665 1.00 0.00 H +HETATM 24 H3 UNL 1 4.230 -0.980 1.074 1.00 0.00 H +HETATM 25 H4 UNL 1 2.310 -0.819 2.496 1.00 0.00 H +HETATM 26 H5 UNL 1 0.888 -1.681 2.011 1.00 0.00 H +HETATM 27 H6 UNL 1 1.578 1.228 1.473 1.00 0.00 H +HETATM 28 H7 UNL 1 0.227 0.577 2.388 1.00 0.00 H +HETATM 29 H8 UNL 1 0.058 -0.120 -1.880 1.00 0.00 H +HETATM 30 H9 UNL 1 1.960 -1.672 -1.596 1.00 0.00 H +HETATM 31 H10 UNL 1 0.001 -2.821 -1.537 1.00 0.00 H +HETATM 32 H11 UNL 1 0.510 -3.220 0.101 1.00 0.00 H +HETATM 33 H12 UNL 1 -4.470 -2.388 0.213 1.00 0.00 H +HETATM 34 H13 UNL 1 -2.336 -3.584 -0.227 1.00 0.00 H +HETATM 35 H14 UNL 1 -4.513 1.149 0.567 1.00 0.00 H +HETATM 36 H15 UNL 1 -0.496 2.452 1.039 1.00 0.00 H +HETATM 37 H16 UNL 1 -1.149 2.392 -1.909 1.00 0.00 H +HETATM 38 H17 UNL 1 1.517 3.280 -2.008 1.00 0.00 H +HETATM 39 H18 UNL 1 2.567 1.065 -1.928 1.00 0.00 H +HETATM 40 H19 UNL 1 -0.681 4.486 -1.691 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 7 +CONECT 3 4 25 26 +CONECT 4 5 27 28 +CONECT 5 6 10 17 +CONECT 6 7 20 29 +CONECT 7 8 30 +CONECT 8 9 31 32 +CONECT 9 10 10 14 +CONECT 10 11 +CONECT 11 12 12 16 +CONECT 12 13 15 +CONECT 13 14 14 33 +CONECT 14 34 +CONECT 15 35 +CONECT 16 17 +CONECT 17 18 36 +CONECT 18 19 21 37 +CONECT 19 20 20 38 +CONECT 20 39 +CONECT 21 40 +END diff --git a/structures_3d/BQJCRHHNABKAKU-KBQPJGBKSA-N.sdf b/structures_3d/BQJCRHHNABKAKU-KBQPJGBKSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..791f7fa73436c29b595ed5cb4b888e0717e3b992 --- /dev/null +++ b/structures_3d/BQJCRHHNABKAKU-KBQPJGBKSA-N.sdf @@ -0,0 +1,89 @@ + + RDKit 3D + + 40 44 0 0 0 0 0 0 0 0999 V2000 + 3.5487 -0.7232 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2609 -1.3783 0.4559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5913 -0.9106 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8450 0.4108 1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0242 0.4772 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7511 0.0646 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3756 -1.3342 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1985 -2.3904 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1145 -1.8083 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1751 -0.4507 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3571 0.2369 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5501 -0.4495 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5335 -1.8372 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3184 -2.5162 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7383 0.2024 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2096 1.5991 0.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7629 1.8340 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4415 2.6435 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9789 2.4341 -1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5671 1.2240 -1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6015 4.0355 -0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4794 0.3672 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0280 -1.0756 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2303 -0.9803 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3099 -0.8187 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8884 -1.6810 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5782 1.2279 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2269 0.5765 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0582 -0.1198 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9598 -1.6721 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0014 -2.8206 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5101 -3.2198 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4701 -2.3885 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3356 -3.5837 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5128 1.1488 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4962 2.4522 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1495 2.3924 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5174 3.2799 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5666 1.0652 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6809 4.4864 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 12 15 1 0 + 11 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 18 21 1 0 + 7 2 1 0 + 10 5 1 0 + 17 5 1 0 + 20 6 1 0 + 14 9 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 3 25 1 0 + 3 26 1 0 + 4 27 1 0 + 4 28 1 0 + 6 29 1 0 + 7 30 1 0 + 8 31 1 0 + 8 32 1 0 + 13 33 1 0 + 14 34 1 0 + 15 35 1 0 + 17 36 1 0 + 18 37 1 0 + 19 38 1 0 + 20 39 1 0 + 21 40 1 0 +M END diff --git a/structures_3d/BQJCRHHNABKAKU-KBQPJGBKSA-N.xyz b/structures_3d/BQJCRHHNABKAKU-KBQPJGBKSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a6667cae5c9123cb2707e12a545ee36d51f1140e --- /dev/null +++ b/structures_3d/BQJCRHHNABKAKU-KBQPJGBKSA-N.xyz @@ -0,0 +1,42 @@ +40 + +C 3.548694 -0.723229 0.254767 +N 2.260886 -1.378313 0.455913 +C 1.591274 -0.910594 1.671795 +C 0.844963 0.410816 1.495765 +C -0.024196 0.477229 0.219947 +C 0.751074 0.064603 -1.039294 +C 1.375638 -1.334199 -0.729794 +C 0.198459 -2.390408 -0.545657 +C -1.114528 -1.808264 -0.048298 +C -1.175082 -0.450703 0.242176 +C -2.357074 0.236907 0.354054 +C -3.550133 -0.449521 0.366131 +C -3.533467 -1.837217 0.211298 +C -2.318354 -2.516190 -0.021137 +O -4.738321 0.202368 0.486599 +O -2.209588 1.599054 0.324224 +C -0.762852 1.834041 0.170311 +C -0.441549 2.643474 -1.110005 +C 0.978881 2.434128 -1.590109 +C 1.567097 1.224006 -1.536708 +O -0.601472 4.035509 -0.833159 +H 3.479369 0.367152 0.215271 +H 4.027979 -1.075622 -0.665121 +H 4.230317 -0.980288 1.073682 +H 2.309929 -0.818689 2.496447 +H 0.888413 -1.680970 2.011244 +H 1.578173 1.227906 1.473354 +H 0.226925 0.576517 2.388453 +H 0.058228 -0.119766 -1.880171 +H 1.959833 -1.672112 -1.596171 +H 0.001421 -2.820632 -1.537124 +H 0.510118 -3.219753 0.100770 +H -4.470103 -2.388463 0.212905 +H -2.335602 -3.583704 -0.227421 +H -4.512795 1.148799 0.567384 +H -0.496150 2.452185 1.039035 +H -1.149495 2.392359 -1.908690 +H 1.517405 3.279937 -2.007517 +H 2.566585 1.065231 -1.927751 +H -0.680903 4.486418 -1.690693 diff --git a/structures_3d/BQPIGGFYSBELGY-UHFFFAOYSA-N.pdb b/structures_3d/BQPIGGFYSBELGY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fe1b403ad1f1f3a222e317d0fba2e5cb4c8808b8 --- /dev/null +++ b/structures_3d/BQPIGGFYSBELGY-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 HG1 UNL 1 0.000 0.000 0.000 1.00 0.00 HG2+ +END diff --git a/structures_3d/BQPIGGFYSBELGY-UHFFFAOYSA-N.sdf b/structures_3d/BQPIGGFYSBELGY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..49cc9f4505f160b29e4a889f8aad419afaa534b5 --- /dev/null +++ b/structures_3d/BQPIGGFYSBELGY-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Hg 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 2 +M END diff --git a/structures_3d/BQPIGGFYSBELGY-UHFFFAOYSA-N.xyz b/structures_3d/BQPIGGFYSBELGY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e26cb15f0f9caa17689d0a02d84c4dc77f2f79db --- /dev/null +++ b/structures_3d/BQPIGGFYSBELGY-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Hg 0.000000 0.000000 0.000000 diff --git a/structures_3d/BQVUABVGYYSDCJ-ZFWWWQNUSA-N.pdb b/structures_3d/BQVUABVGYYSDCJ-ZFWWWQNUSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1fcf1055bd3a6cada932ab79a3e3a0e4ec12d064 --- /dev/null +++ b/structures_3d/BQVUABVGYYSDCJ-ZFWWWQNUSA-N.pdb @@ -0,0 +1,67 @@ +HETATM 1 N1 UNL 1 -3.050 -2.080 0.223 1.00 0.00 N +HETATM 2 C1 UNL 1 -3.028 -0.996 -0.777 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.581 0.326 -0.216 1.00 0.00 C +HETATM 4 C3 UNL 1 -5.121 0.434 -0.200 1.00 0.00 C +HETATM 5 C4 UNL 1 -5.530 1.848 0.225 1.00 0.00 C +HETATM 6 C5 UNL 1 -5.794 -0.587 0.717 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.582 -0.840 -1.302 1.00 0.00 C +HETATM 8 O1 UNL 1 -1.227 -1.288 -2.388 1.00 0.00 O +HETATM 9 N2 UNL 1 -0.711 -0.231 -0.419 1.00 0.00 N +HETATM 10 C7 UNL 1 0.741 -0.281 -0.648 1.00 0.00 C +HETATM 11 C8 UNL 1 1.417 0.946 -0.028 1.00 0.00 C +HETATM 12 C9 UNL 1 2.882 1.038 -0.319 1.00 0.00 C +HETATM 13 C10 UNL 1 3.456 1.540 -1.471 1.00 0.00 C +HETATM 14 N3 UNL 1 4.816 1.438 -1.353 1.00 0.00 N +HETATM 15 C11 UNL 1 5.149 0.883 -0.140 1.00 0.00 C +HETATM 16 C12 UNL 1 6.407 0.593 0.403 1.00 0.00 C +HETATM 17 C13 UNL 1 6.446 0.020 1.677 1.00 0.00 C +HETATM 18 C14 UNL 1 5.274 -0.252 2.377 1.00 0.00 C +HETATM 19 C15 UNL 1 4.025 0.045 1.819 1.00 0.00 C +HETATM 20 C16 UNL 1 3.956 0.624 0.535 1.00 0.00 C +HETATM 21 C17 UNL 1 1.238 -1.553 0.032 1.00 0.00 C +HETATM 22 O2 UNL 1 0.832 -1.988 1.103 1.00 0.00 O +HETATM 23 O3 UNL 1 2.205 -2.193 -0.649 1.00 0.00 O +HETATM 24 H1 UNL 1 -2.747 -2.942 -0.235 1.00 0.00 H +HETATM 25 H2 UNL 1 -2.364 -1.908 0.956 1.00 0.00 H +HETATM 26 H3 UNL 1 -3.641 -1.299 -1.635 1.00 0.00 H +HETATM 27 H4 UNL 1 -3.192 0.501 0.796 1.00 0.00 H +HETATM 28 H5 UNL 1 -3.192 1.151 -0.829 1.00 0.00 H +HETATM 29 H6 UNL 1 -5.493 0.274 -1.220 1.00 0.00 H +HETATM 30 H7 UNL 1 -6.619 1.965 0.196 1.00 0.00 H +HETATM 31 H8 UNL 1 -5.192 2.070 1.243 1.00 0.00 H +HETATM 32 H9 UNL 1 -5.099 2.598 -0.447 1.00 0.00 H +HETATM 33 H10 UNL 1 -6.871 -0.397 0.786 1.00 0.00 H +HETATM 34 H11 UNL 1 -5.677 -1.604 0.332 1.00 0.00 H +HETATM 35 H12 UNL 1 -5.380 -0.548 1.729 1.00 0.00 H +HETATM 36 H13 UNL 1 -1.002 -0.210 0.551 1.00 0.00 H +HETATM 37 H14 UNL 1 0.933 -0.346 -1.725 1.00 0.00 H +HETATM 38 H15 UNL 1 0.929 1.855 -0.405 1.00 0.00 H +HETATM 39 H16 UNL 1 1.258 0.957 1.059 1.00 0.00 H +HETATM 40 H17 UNL 1 3.012 1.954 -2.367 1.00 0.00 H +HETATM 41 H18 UNL 1 5.485 1.726 -2.054 1.00 0.00 H +HETATM 42 H19 UNL 1 7.322 0.803 -0.141 1.00 0.00 H +HETATM 43 H20 UNL 1 7.408 -0.217 2.127 1.00 0.00 H +HETATM 44 H21 UNL 1 5.327 -0.697 3.368 1.00 0.00 H +HETATM 45 H22 UNL 1 3.119 -0.174 2.379 1.00 0.00 H +HETATM 46 H23 UNL 1 2.455 -2.957 -0.090 1.00 0.00 H +CONECT 1 2 24 25 +CONECT 2 3 7 26 +CONECT 3 4 27 28 +CONECT 4 5 6 29 +CONECT 5 30 31 32 +CONECT 6 33 34 35 +CONECT 7 8 8 9 +CONECT 9 10 36 +CONECT 10 11 21 37 +CONECT 11 12 38 39 +CONECT 12 13 13 20 +CONECT 13 14 40 +CONECT 14 15 41 +CONECT 15 16 16 20 +CONECT 16 17 42 +CONECT 17 18 18 43 +CONECT 18 19 44 +CONECT 19 20 20 45 +CONECT 21 22 22 23 +CONECT 23 46 +END diff --git a/structures_3d/BQVUABVGYYSDCJ-ZFWWWQNUSA-N.sdf b/structures_3d/BQVUABVGYYSDCJ-ZFWWWQNUSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ddc48cce2fd44b3a159f7debae11e7380926112b --- /dev/null +++ b/structures_3d/BQVUABVGYYSDCJ-ZFWWWQNUSA-N.sdf @@ -0,0 +1,98 @@ + + RDKit 3D + + 46 47 0 0 0 0 0 0 0 0999 V2000 + -3.0504 -2.0800 0.2232 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0284 -0.9962 -0.7772 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.5812 0.3259 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1211 0.4339 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5299 1.8482 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7942 -0.5871 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5817 -0.8397 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2269 -1.2877 -2.3881 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7109 -0.2313 -0.4192 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7413 -0.2807 -0.6483 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4170 0.9457 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8822 1.0385 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4559 1.5395 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8159 1.4384 -1.3533 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1492 0.8831 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4067 0.5931 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4462 0.0198 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2738 -0.2516 2.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0246 0.0446 1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9563 0.6241 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2377 -1.5534 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8318 -1.9875 1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2054 -2.1934 -0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7466 -2.9422 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3636 -1.9078 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6406 -1.2994 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1925 0.5011 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1916 1.1506 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4925 0.2743 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6185 1.9648 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1920 2.0702 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0986 2.5976 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8709 -0.3969 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6773 -1.6044 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3798 -0.5478 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0020 -0.2103 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9331 -0.3463 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9292 1.8547 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2577 0.9567 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0122 1.9538 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4846 1.7257 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3221 0.8033 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4077 -0.2166 2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3268 -0.6968 3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1194 -0.1736 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4545 -2.9568 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 10 21 1 0 + 21 22 2 0 + 21 23 1 0 + 20 12 1 0 + 20 15 1 0 + 1 24 1 0 + 1 25 1 0 + 2 26 1 6 + 3 27 1 0 + 3 28 1 0 + 4 29 1 0 + 5 30 1 0 + 5 31 1 0 + 5 32 1 0 + 6 33 1 0 + 6 34 1 0 + 6 35 1 0 + 9 36 1 0 + 10 37 1 6 + 11 38 1 0 + 11 39 1 0 + 13 40 1 0 + 14 41 1 0 + 16 42 1 0 + 17 43 1 0 + 18 44 1 0 + 19 45 1 0 + 23 46 1 0 +M END diff --git a/structures_3d/BQVUABVGYYSDCJ-ZFWWWQNUSA-N.xyz b/structures_3d/BQVUABVGYYSDCJ-ZFWWWQNUSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..aead6df777657a7c5075f90d0b5f1e3f5af5af9c --- /dev/null +++ b/structures_3d/BQVUABVGYYSDCJ-ZFWWWQNUSA-N.xyz @@ -0,0 +1,48 @@ +46 + +N -3.050380 -2.080004 0.223213 +C -3.028405 -0.996245 -0.777219 +C -3.581171 0.325858 -0.216274 +C -5.121050 0.433921 -0.199751 +C -5.529912 1.848174 0.225138 +C -5.794192 -0.587136 0.716565 +C -1.581661 -0.839685 -1.301531 +O -1.226939 -1.287660 -2.388065 +N -0.710947 -0.231296 -0.419241 +C 0.741282 -0.280661 -0.648289 +C 1.417031 0.945727 -0.027773 +C 2.882163 1.038470 -0.318529 +C 3.455950 1.539526 -1.470602 +N 4.815867 1.438384 -1.353318 +C 5.149180 0.883099 -0.140414 +C 6.406694 0.593119 0.402562 +C 6.446176 0.019754 1.676606 +C 5.273791 -0.251627 2.377066 +C 4.024619 0.044638 1.819240 +C 3.956281 0.624099 0.534789 +C 1.237666 -1.553352 0.032291 +O 0.831778 -1.987512 1.103386 +O 2.205426 -2.193399 -0.649214 +H -2.746608 -2.942219 -0.234764 +H -2.363594 -1.907780 0.955714 +H -3.640619 -1.299405 -1.635296 +H -3.192498 0.501126 0.796276 +H -3.191629 1.150615 -0.829152 +H -5.492543 0.274296 -1.220021 +H -6.618540 1.964829 0.195932 +H -5.191995 2.070222 1.243179 +H -5.098636 2.597569 -0.447069 +H -6.870944 -0.396927 0.786150 +H -5.677260 -1.604352 0.332270 +H -5.379766 -0.547841 1.729447 +H -1.002049 -0.210344 0.551172 +H 0.933138 -0.346280 -1.725156 +H 0.929173 1.854667 -0.405463 +H 1.257748 0.956656 1.058650 +H 3.012188 1.953790 -2.366662 +H 5.484554 1.725677 -2.054375 +H 7.322120 0.803329 -0.140718 +H 7.407723 -0.216626 2.126689 +H 5.326814 -0.696831 3.367576 +H 3.119430 -0.173580 2.378563 +H 2.454546 -2.956782 -0.089566 diff --git a/structures_3d/BSESTDRCWOIFNQ-UHFFFAOYSA-N.pdb b/structures_3d/BSESTDRCWOIFNQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5b6eb27932d61f3b588b3df4950bde306b7672c8 --- /dev/null +++ b/structures_3d/BSESTDRCWOIFNQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 -3.101 -1.420 0.024 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.212 -0.242 -0.033 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -2.785 0.985 -0.061 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.021 2.139 -0.114 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.641 2.036 -0.139 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.037 0.778 -0.111 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.850 -0.387 -0.056 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.214 -1.639 -0.029 1.00 0.00 C +HETATM 9 C8 UNL 1 1.180 -1.734 -0.054 1.00 0.00 C +HETATM 10 C9 UNL 1 1.975 -0.591 -0.108 1.00 0.00 C +HETATM 11 C10 UNL 1 1.365 0.662 -0.136 1.00 0.00 C +HETATM 12 O1 UNL 1 3.317 -0.836 -0.128 1.00 0.00 O +HETATM 13 C11 UNL 1 4.192 0.286 -0.183 1.00 0.00 C +HETATM 14 H1 UNL 1 -2.919 -2.028 -0.866 1.00 0.00 H +HETATM 15 H2 UNL 1 -4.148 -1.105 0.036 1.00 0.00 H +HETATM 16 H3 UNL 1 -2.881 -1.969 0.944 1.00 0.00 H +HETATM 17 H4 UNL 1 -3.870 1.039 -0.040 1.00 0.00 H +HETATM 18 H5 UNL 1 -2.499 3.116 -0.136 1.00 0.00 H +HETATM 19 H6 UNL 1 -0.041 2.945 -0.181 1.00 0.00 H +HETATM 20 H7 UNL 1 -0.768 -2.572 0.013 1.00 0.00 H +HETATM 21 H8 UNL 1 1.658 -2.713 -0.032 1.00 0.00 H +HETATM 22 H9 UNL 1 1.968 1.566 -0.178 1.00 0.00 H +HETATM 23 H10 UNL 1 4.037 0.860 -1.102 1.00 0.00 H +HETATM 24 H11 UNL 1 4.075 0.919 0.703 1.00 0.00 H +HETATM 25 H12 UNL 1 5.219 -0.091 -0.192 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 3 7 +CONECT 3 4 17 +CONECT 4 5 5 18 +CONECT 5 6 19 +CONECT 6 7 11 11 +CONECT 7 8 8 +CONECT 8 9 20 +CONECT 9 10 10 21 +CONECT 10 11 12 +CONECT 11 22 +CONECT 12 13 +CONECT 13 23 24 25 +END diff --git a/structures_3d/BSESTDRCWOIFNQ-UHFFFAOYSA-N.sdf b/structures_3d/BSESTDRCWOIFNQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..12f0cace7fb86d708026e41ab1443ab7aabc6965 --- /dev/null +++ b/structures_3d/BSESTDRCWOIFNQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 25 26 0 0 0 0 0 0 0 0999 V2000 + -3.1011 -1.4205 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2115 -0.2418 -0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7846 0.9849 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0214 2.1388 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6409 2.0356 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0371 0.7776 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8504 -0.3875 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2145 -1.6390 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1803 -1.7337 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9754 -0.5905 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3652 0.6617 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3171 -0.8361 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1918 0.2857 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9190 -2.0278 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1476 -1.1054 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8815 -1.9689 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8703 1.0388 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4994 3.1160 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0405 2.9446 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7677 -2.5723 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6581 -2.7133 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9684 1.5655 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0374 0.8598 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0749 0.9187 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2190 -0.0910 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 10 12 1 0 + 12 13 1 0 + 7 2 1 0 + 11 6 2 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 3 17 1 0 + 4 18 1 0 + 5 19 1 0 + 8 20 1 0 + 9 21 1 0 + 11 22 1 0 + 13 23 1 0 + 13 24 1 0 + 13 25 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/BSESTDRCWOIFNQ-UHFFFAOYSA-N.xyz b/structures_3d/BSESTDRCWOIFNQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d5bd18a82a737c7e6b1259767bd0dd18bb7a207c --- /dev/null +++ b/structures_3d/BSESTDRCWOIFNQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C -3.101088 -1.420486 0.024127 +N -2.211550 -0.241797 -0.032665 +C -2.784587 0.984938 -0.060721 +C -2.021436 2.138780 -0.114129 +C -0.640947 2.035618 -0.139419 +C -0.037118 0.777650 -0.110984 +C -0.850362 -0.387451 -0.056149 +C -0.214497 -1.638973 -0.028561 +C 1.180343 -1.733718 -0.054433 +C 1.975391 -0.590542 -0.108210 +C 1.365163 0.661704 -0.136335 +O 3.317121 -0.836086 -0.128095 +C 4.191797 0.285676 -0.182915 +H -2.919031 -2.027811 -0.866332 +H -4.147586 -1.105391 0.035572 +H -2.881497 -1.968924 0.943855 +H -3.870308 1.038822 -0.039955 +H -2.499432 3.116001 -0.136036 +H -0.040549 2.944628 -0.181484 +H -0.767705 -2.572340 0.013345 +H 1.658089 -2.713284 -0.032435 +H 1.968441 1.565512 -0.178319 +H 4.037384 0.859762 -1.102383 +H 4.074922 0.918709 0.702772 +H 5.219042 -0.090993 -0.191973 diff --git a/structures_3d/BSKHPKMHTQYZBB-UHFFFAOYSA-N.pdb b/structures_3d/BSKHPKMHTQYZBB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dd98cea9678a2173026cd7ddd825f380413b8fc4 --- /dev/null +++ b/structures_3d/BSKHPKMHTQYZBB-UHFFFAOYSA-N.pdb @@ -0,0 +1,22 @@ +HETATM 1 C1 UNL 1 2.184 -0.083 -0.407 1.00 0.00 C +HETATM 2 C2 UNL 1 0.711 0.056 -0.166 1.00 0.00 C +HETATM 3 N1 UNL 1 0.132 1.229 -0.516 1.00 0.00 N +HETATM 4 C3 UNL 1 -1.196 1.355 -0.299 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.984 0.361 0.256 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.375 -0.836 0.610 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.008 -0.995 0.398 1.00 0.00 C +HETATM 8 H1 UNL 1 2.377 -0.915 -1.092 1.00 0.00 H +HETATM 9 H2 UNL 1 2.594 0.828 -0.853 1.00 0.00 H +HETATM 10 H3 UNL 1 2.706 -0.266 0.537 1.00 0.00 H +HETATM 11 H4 UNL 1 -1.623 2.310 -0.592 1.00 0.00 H +HETATM 12 H5 UNL 1 -3.045 0.517 0.408 1.00 0.00 H +HETATM 13 H6 UNL 1 -1.958 -1.640 1.048 1.00 0.00 H +HETATM 14 H7 UNL 1 0.485 -1.923 0.668 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 7 7 +CONECT 3 4 4 +CONECT 4 5 11 +CONECT 5 6 6 12 +CONECT 6 7 13 +CONECT 7 14 +END diff --git a/structures_3d/BSKHPKMHTQYZBB-UHFFFAOYSA-N.sdf b/structures_3d/BSKHPKMHTQYZBB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ba708328fea42d9ff6b6f3ff955ff0673ee57925 --- /dev/null +++ b/structures_3d/BSKHPKMHTQYZBB-UHFFFAOYSA-N.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 2.1836 -0.0834 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7106 0.0563 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1321 1.2294 -0.5162 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1955 1.3552 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9836 0.3615 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3746 -0.8359 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0080 -0.9948 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3773 -0.9146 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5938 0.8284 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7058 -0.2658 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6227 2.3095 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0453 0.5174 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9582 -1.6403 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4849 -1.9229 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 2 2 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 4 11 1 0 + 5 12 1 0 + 6 13 1 0 + 7 14 1 0 +M END diff --git a/structures_3d/BSKHPKMHTQYZBB-UHFFFAOYSA-N.xyz b/structures_3d/BSKHPKMHTQYZBB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fbd849e27e55700d4ecbc76231c7de2b82e6762a --- /dev/null +++ b/structures_3d/BSKHPKMHTQYZBB-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C 2.183552 -0.083419 -0.407049 +C 0.710610 0.056284 -0.165691 +N 0.132087 1.229413 -0.516166 +C -1.195510 1.355222 -0.298580 +C -1.983609 0.361467 0.256022 +C -1.374592 -0.835948 0.610018 +C -0.008007 -0.994765 0.397713 +H 2.377260 -0.914606 -1.092142 +H 2.593829 0.828424 -0.852847 +H 2.705793 -0.265806 0.537273 +H -1.622716 2.309540 -0.592440 +H -3.045339 0.517386 0.408012 +H -1.958249 -1.640339 1.047998 +H 0.484892 -1.922853 0.667879 diff --git a/structures_3d/BTCSSZJGUNDROE-UHFFFAOYSA-N.pdb b/structures_3d/BTCSSZJGUNDROE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ba39874d59c8fc1e70a04bd7ec0c07e45f3678ac --- /dev/null +++ b/structures_3d/BTCSSZJGUNDROE-UHFFFAOYSA-N.pdb @@ -0,0 +1,22 @@ +HETATM 1 N1 UNL 1 -2.274 0.376 -0.018 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 -1.113 -0.539 0.108 1.00 0.00 C +HETATM 3 C2 UNL 1 0.136 0.290 -0.050 1.00 0.00 C +HETATM 4 C3 UNL 1 1.387 -0.562 0.065 1.00 0.00 C +HETATM 5 C4 UNL 1 2.650 0.285 -0.096 1.00 0.00 C +HETATM 6 O1 UNL 1 3.718 -0.373 -0.010 1.00 0.00 O +HETATM 7 O2 UNL 1 2.453 1.515 -0.291 1.00 0.00 O1- +HETATM 8 H1 UNL 1 -2.253 0.847 -0.932 1.00 0.00 H +HETATM 9 H2 UNL 1 -3.164 -0.121 0.079 1.00 0.00 H +HETATM 10 H3 UNL 1 -2.222 1.111 0.700 1.00 0.00 H +HETATM 11 H4 UNL 1 -1.182 -1.010 1.093 1.00 0.00 H +HETATM 12 H5 UNL 1 -1.216 -1.296 -0.675 1.00 0.00 H +HETATM 13 H6 UNL 1 0.118 0.796 -1.024 1.00 0.00 H +HETATM 14 H7 UNL 1 0.151 1.077 0.716 1.00 0.00 H +HETATM 15 H8 UNL 1 1.422 -1.057 1.042 1.00 0.00 H +HETATM 16 H9 UNL 1 1.389 -1.340 -0.708 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 6 7 +END diff --git a/structures_3d/BTCSSZJGUNDROE-UHFFFAOYSA-N.sdf b/structures_3d/BTCSSZJGUNDROE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f087b86aad7e57f4c685831f1c51e8c32166014f --- /dev/null +++ b/structures_3d/BTCSSZJGUNDROE-UHFFFAOYSA-N.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 15 0 0 0 0 0 0 0 0999 V2000 + -2.2737 0.3760 -0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1128 -0.5392 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1360 0.2903 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3870 -0.5625 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6496 0.2851 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7184 -0.3729 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4526 1.5153 -0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2529 0.8470 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1643 -0.1205 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2220 1.1108 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1820 -1.0098 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2155 -1.2957 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1178 0.7960 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1508 1.0774 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4219 -1.0571 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3888 -1.3402 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 +M CHG 2 1 1 7 -1 +M END diff --git a/structures_3d/BTCSSZJGUNDROE-UHFFFAOYSA-N.xyz b/structures_3d/BTCSSZJGUNDROE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1e3a45a7b7b8235704810e576c9900590b367d43 --- /dev/null +++ b/structures_3d/BTCSSZJGUNDROE-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +N -2.273730 0.376038 -0.017730 +C -1.112763 -0.539193 0.108260 +C 0.136030 0.290286 -0.049512 +C 1.387040 -0.562484 0.064672 +C 2.649614 0.285121 -0.096292 +O 3.718449 -0.372870 -0.010149 +O 2.452627 1.515305 -0.291467 +H -2.252853 0.847013 -0.931586 +H -3.164273 -0.120542 0.079430 +H -2.221951 1.110787 0.699800 +H -1.182013 -1.009836 1.093162 +H -1.215506 -1.295720 -0.674966 +H 0.117818 0.795999 -1.024198 +H 0.150786 1.077400 0.716205 +H 1.421942 -1.057131 1.042464 +H 1.388781 -1.340174 -0.708094 diff --git a/structures_3d/BTJIUGUIPKRLHP-UHFFFAOYSA-N.pdb b/structures_3d/BTJIUGUIPKRLHP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b28b94987d67938ee7829a313627568af5de3056 --- /dev/null +++ b/structures_3d/BTJIUGUIPKRLHP-UHFFFAOYSA-N.pdb @@ -0,0 +1,24 @@ +HETATM 1 N1 UNL 1 -2.598 0.169 0.000 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -3.253 -0.635 -0.679 1.00 0.00 O +HETATM 3 O2 UNL 1 -3.093 1.067 0.696 1.00 0.00 O1- +HETATM 4 C1 UNL 1 -1.135 0.048 -0.020 1.00 0.00 C +HETATM 5 C2 UNL 1 -0.531 -0.953 -0.792 1.00 0.00 C +HETATM 6 C3 UNL 1 0.861 -1.060 -0.806 1.00 0.00 C +HETATM 7 C4 UNL 1 1.632 -0.176 -0.056 1.00 0.00 C +HETATM 8 C5 UNL 1 1.038 0.822 0.714 1.00 0.00 C +HETATM 9 C6 UNL 1 -0.354 0.938 0.734 1.00 0.00 C +HETATM 10 O3 UNL 1 2.986 -0.323 -0.104 1.00 0.00 O +HETATM 11 H1 UNL 1 -1.122 -1.650 -1.383 1.00 0.00 H +HETATM 12 H2 UNL 1 1.345 -1.831 -1.400 1.00 0.00 H +HETATM 13 H3 UNL 1 1.638 1.513 1.299 1.00 0.00 H +HETATM 14 H4 UNL 1 -0.813 1.719 1.337 1.00 0.00 H +HETATM 15 H5 UNL 1 3.399 0.352 0.460 1.00 0.00 H +CONECT 1 2 2 3 4 +CONECT 4 5 9 9 +CONECT 5 6 6 11 +CONECT 6 7 12 +CONECT 7 8 8 10 +CONECT 8 9 13 +CONECT 9 14 +CONECT 10 15 +END diff --git a/structures_3d/BTJIUGUIPKRLHP-UHFFFAOYSA-N.sdf b/structures_3d/BTJIUGUIPKRLHP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..88f132fd7a3d73937e92dae84323c93e40e2ab7d --- /dev/null +++ b/structures_3d/BTJIUGUIPKRLHP-UHFFFAOYSA-N.sdf @@ -0,0 +1,36 @@ + + RDKit 3D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + -2.5983 0.1685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2532 -0.6350 -0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0928 1.0674 0.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1350 0.0485 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5307 -0.9529 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8612 -1.0601 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6317 -0.1756 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0381 0.8221 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3544 0.9378 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9856 -0.3230 -0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1216 -1.6500 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3453 -1.8315 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6379 1.5128 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8129 1.7189 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3992 0.3520 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 9 4 2 0 + 5 11 1 0 + 6 12 1 0 + 8 13 1 0 + 9 14 1 0 + 10 15 1 0 +M CHG 2 1 1 3 -1 +M END diff --git a/structures_3d/BTJIUGUIPKRLHP-UHFFFAOYSA-N.xyz b/structures_3d/BTJIUGUIPKRLHP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..680e8a07cf699bcb335fa44b66530ff522925c28 --- /dev/null +++ b/structures_3d/BTJIUGUIPKRLHP-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +N -2.598300 0.168534 0.000010 +O -3.253230 -0.635021 -0.678992 +O -3.092763 1.067390 0.695677 +C -1.134965 0.048475 -0.020178 +C -0.530678 -0.952921 -0.792440 +C 0.861170 -1.060066 -0.805977 +C 1.631716 -0.175568 -0.055970 +C 1.038080 0.822067 0.713822 +C -0.354446 0.937757 0.734184 +O 2.985564 -0.322952 -0.103775 +H -1.121616 -1.649952 -1.382643 +H 1.345295 -1.831471 -1.399900 +H 1.637905 1.512751 1.299381 +H -0.812945 1.718938 1.337284 +H 3.399212 0.352039 0.459518 diff --git a/structures_3d/BTNMPGBKDVTSJY-UHFFFAOYSA-N.pdb b/structures_3d/BTNMPGBKDVTSJY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f5e4f415b68e7a9f6c93fa7cf682d62cb7f4608c --- /dev/null +++ b/structures_3d/BTNMPGBKDVTSJY-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 O1 UNL 1 1.535 -0.271 1.586 1.00 0.00 O +HETATM 2 C1 UNL 1 1.867 0.105 0.470 1.00 0.00 C +HETATM 3 C2 UNL 1 3.341 0.397 0.160 1.00 0.00 C +HETATM 4 O2 UNL 1 3.738 0.773 -0.926 1.00 0.00 O +HETATM 5 O3 UNL 1 4.162 0.202 1.196 1.00 0.00 O +HETATM 6 C3 UNL 1 0.937 0.326 -0.702 1.00 0.00 C +HETATM 7 C4 UNL 1 -0.515 0.041 -0.407 1.00 0.00 C +HETATM 8 C5 UNL 1 -1.353 1.052 0.084 1.00 0.00 C +HETATM 9 C6 UNL 1 -2.694 0.785 0.364 1.00 0.00 C +HETATM 10 C7 UNL 1 -3.209 -0.494 0.163 1.00 0.00 C +HETATM 11 C8 UNL 1 -2.383 -1.509 -0.315 1.00 0.00 C +HETATM 12 C9 UNL 1 -1.041 -1.245 -0.597 1.00 0.00 C +HETATM 13 H1 UNL 1 5.058 0.420 0.870 1.00 0.00 H +HETATM 14 H2 UNL 1 1.038 1.366 -1.034 1.00 0.00 H +HETATM 15 H3 UNL 1 1.266 -0.313 -1.531 1.00 0.00 H +HETATM 16 H4 UNL 1 -0.968 2.054 0.257 1.00 0.00 H +HETATM 17 H5 UNL 1 -3.336 1.574 0.746 1.00 0.00 H +HETATM 18 H6 UNL 1 -4.252 -0.702 0.386 1.00 0.00 H +HETATM 19 H7 UNL 1 -2.782 -2.509 -0.463 1.00 0.00 H +HETATM 20 H8 UNL 1 -0.410 -2.053 -0.960 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 6 +CONECT 3 4 4 5 +CONECT 5 13 +CONECT 6 7 14 15 +CONECT 7 8 8 12 +CONECT 8 9 16 +CONECT 9 10 10 17 +CONECT 10 11 18 +CONECT 11 12 12 19 +CONECT 12 20 +END diff --git a/structures_3d/BTNMPGBKDVTSJY-UHFFFAOYSA-N.sdf b/structures_3d/BTNMPGBKDVTSJY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bea996ede60254c53685d713b86aebbb03a3ed6a --- /dev/null +++ b/structures_3d/BTNMPGBKDVTSJY-UHFFFAOYSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 1.5347 -0.2711 1.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8671 0.1049 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3415 0.3968 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7380 0.7725 -0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1621 0.2015 1.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9373 0.3257 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5153 0.0408 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3532 1.0522 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6942 0.7852 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2089 -0.4939 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3826 -1.5088 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0411 -1.2449 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0580 0.4198 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0381 1.3662 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2662 -0.3128 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9679 2.0545 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3364 1.5745 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2519 -0.7017 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7817 -2.5088 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4099 -2.0526 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 7 1 0 + 5 13 1 0 + 6 14 1 0 + 6 15 1 0 + 8 16 1 0 + 9 17 1 0 + 10 18 1 0 + 11 19 1 0 + 12 20 1 0 +M END diff --git a/structures_3d/BTNMPGBKDVTSJY-UHFFFAOYSA-N.xyz b/structures_3d/BTNMPGBKDVTSJY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2ac82c5cd8b1701622040846c7ffbf4dd4c696cd --- /dev/null +++ b/structures_3d/BTNMPGBKDVTSJY-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +O 1.534661 -0.271058 1.586419 +C 1.867052 0.104866 0.469729 +C 3.341459 0.396823 0.160302 +O 3.738035 0.772502 -0.926079 +O 4.162145 0.201529 1.195980 +C 0.937272 0.325685 -0.702201 +C -0.515271 0.040782 -0.406553 +C -1.353152 1.052198 0.083909 +C -2.694203 0.785217 0.364438 +C -3.208867 -0.493914 0.163213 +C -2.382565 -1.508799 -0.315098 +C -1.041095 -1.244898 -0.596539 +H 5.058042 0.419782 0.870072 +H 1.038092 1.366248 -1.033690 +H 1.266196 -0.312804 -1.531033 +H -0.967868 2.054466 0.256570 +H -3.336408 1.574467 0.746397 +H -4.251886 -0.701727 0.386428 +H -2.781704 -2.508802 -0.463152 +H -0.409937 -2.052560 -0.960017 diff --git a/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-N.pdb b/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..23a517e2327a685a56c6a6a5eec8bb89edaa9643 --- /dev/null +++ b/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-N.pdb @@ -0,0 +1,48 @@ +HETATM 1 C1 UNL 1 -0.864 2.506 1.254 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.499 1.227 0.495 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.897 1.357 -0.993 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.531 0.077 -1.760 1.00 0.00 C +HETATM 5 C5 UNL 1 0.984 -0.161 -1.662 1.00 0.00 C +HETATM 6 C6 UNL 1 1.411 -0.315 -0.184 1.00 0.00 C +HETATM 7 C7 UNL 1 1.024 0.972 0.581 1.00 0.00 C +HETATM 8 C8 UNL 1 0.645 -1.509 0.433 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.878 -1.278 0.340 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.275 -1.118 -1.141 1.00 0.00 C +HETATM 11 C11 UNL 1 -1.240 0.014 1.104 1.00 0.00 C +HETATM 12 N1 UNL 1 -1.583 -2.423 0.916 1.00 0.00 N +HETATM 13 C12 UNL 1 2.922 -0.551 -0.093 1.00 0.00 C +HETATM 14 H1 UNL 1 -0.347 3.376 0.835 1.00 0.00 H +HETATM 15 H2 UNL 1 -1.941 2.702 1.203 1.00 0.00 H +HETATM 16 H3 UNL 1 -0.588 2.431 2.311 1.00 0.00 H +HETATM 17 H4 UNL 1 -1.974 1.546 -1.082 1.00 0.00 H +HETATM 18 H5 UNL 1 -0.388 2.217 -1.448 1.00 0.00 H +HETATM 19 H6 UNL 1 -0.819 0.184 -2.812 1.00 0.00 H +HETATM 20 H7 UNL 1 1.519 0.677 -2.126 1.00 0.00 H +HETATM 21 H8 UNL 1 1.254 -1.060 -2.231 1.00 0.00 H +HETATM 22 H9 UNL 1 1.330 0.887 1.633 1.00 0.00 H +HETATM 23 H10 UNL 1 1.570 1.831 0.167 1.00 0.00 H +HETATM 24 H11 UNL 1 0.919 -2.436 -0.089 1.00 0.00 H +HETATM 25 H12 UNL 1 0.946 -1.641 1.481 1.00 0.00 H +HETATM 26 H13 UNL 1 -2.359 -0.964 -1.235 1.00 0.00 H +HETATM 27 H14 UNL 1 -1.038 -2.030 -1.704 1.00 0.00 H +HETATM 28 H15 UNL 1 -2.325 0.184 1.066 1.00 0.00 H +HETATM 29 H16 UNL 1 -0.978 -0.088 2.166 1.00 0.00 H +HETATM 30 H17 UNL 1 -1.345 -2.516 1.903 1.00 0.00 H +HETATM 31 H18 UNL 1 -2.590 -2.263 0.882 1.00 0.00 H +HETATM 32 H19 UNL 1 3.213 -1.460 -0.631 1.00 0.00 H +HETATM 33 H20 UNL 1 3.242 -0.662 0.949 1.00 0.00 H +HETATM 34 H21 UNL 1 3.480 0.286 -0.526 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 7 11 +CONECT 3 4 17 18 +CONECT 4 5 10 19 +CONECT 5 6 20 21 +CONECT 6 7 8 13 +CONECT 7 22 23 +CONECT 8 9 24 25 +CONECT 9 10 11 12 +CONECT 10 26 27 +CONECT 11 28 29 +CONECT 12 30 31 +CONECT 13 32 33 34 +END diff --git a/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-N.sdf b/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5cf77e69cdb10221ca72fc83a5f655c27c7c438f --- /dev/null +++ b/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-N.sdf @@ -0,0 +1,75 @@ + + RDKit 3D + + 34 36 0 0 0 0 0 0 0 0999 V2000 + -0.8643 2.5065 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4985 1.2273 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8965 1.3573 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5313 0.0766 -1.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9840 -0.1608 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4112 -0.3149 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0244 0.9720 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6452 -1.5090 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8781 -1.2785 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2755 -1.1180 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2404 0.0140 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5834 -2.4230 0.9159 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9219 -0.5511 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3466 3.3764 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9411 2.7021 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5885 2.4312 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9742 1.5458 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3882 2.2171 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8190 0.1838 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5192 0.6774 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2537 -1.0600 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3299 0.8870 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5705 1.8306 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9194 -2.4363 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9457 -1.6413 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3586 -0.9636 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0376 -2.0303 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3253 0.1843 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9783 -0.0877 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3451 -2.5162 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5895 -2.2626 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2131 -1.4601 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2421 -0.6625 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4798 0.2863 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 9 12 1 0 + 6 13 1 0 + 7 2 1 0 + 11 2 1 0 + 10 4 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 10 26 1 0 + 10 27 1 0 + 11 28 1 0 + 11 29 1 0 + 12 30 1 0 + 12 31 1 0 + 13 32 1 0 + 13 33 1 0 + 13 34 1 0 +M END diff --git a/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-N.xyz b/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5b777e4ce9cb5a7b2e768ff5b4cec69be99d9dff --- /dev/null +++ b/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-N.xyz @@ -0,0 +1,36 @@ +34 + +C -0.864334 2.506479 1.253863 +C -0.498505 1.227305 0.494927 +C -0.896512 1.357298 -0.992768 +C -0.531317 0.076639 -1.760133 +C 0.983985 -0.160830 -1.661685 +C 1.411249 -0.314901 -0.184461 +C 1.024424 0.972044 0.581081 +C 0.645165 -1.508968 0.432702 +C -0.878056 -1.278471 0.340242 +C -1.275461 -1.117957 -1.141246 +C -1.240398 0.014003 1.103816 +N -1.583412 -2.423028 0.915876 +C 2.921854 -0.551140 -0.092875 +H -0.346637 3.376390 0.834862 +H -1.941093 2.702143 1.202683 +H -0.588493 2.431174 2.311477 +H -1.974165 1.545767 -1.082376 +H -0.388181 2.217090 -1.448015 +H -0.819002 0.183783 -2.812116 +H 1.519181 0.677385 -2.126280 +H 1.253681 -1.059954 -2.230651 +H 1.329878 0.887018 1.632712 +H 1.570479 1.830553 0.167201 +H 0.919420 -2.436319 -0.089179 +H 0.945709 -1.641275 1.481353 +H -2.358635 -0.963610 -1.235213 +H -1.037585 -2.030291 -1.704256 +H -2.325255 0.184337 1.065639 +H -0.978306 -0.087652 2.166036 +H -1.345097 -2.516153 1.902644 +H -2.589538 -2.262586 0.881953 +H 3.213057 -1.460127 -0.630701 +H 3.242063 -0.662465 0.948940 +H 3.479837 0.286317 -0.526050 diff --git a/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-O.pdb b/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a54e83153047b9fb2999c3ca80094baa954c0542 --- /dev/null +++ b/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-O.pdb @@ -0,0 +1,49 @@ +HETATM 1 C1 UNL 1 -0.576 2.842 0.768 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.296 1.433 0.237 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.378 0.447 0.740 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.087 -0.962 0.198 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.107 -0.945 -1.338 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.024 0.020 -1.850 1.00 0.00 C +HETATM 7 C7 UNL 1 1.353 -0.450 -1.351 1.00 0.00 C +HETATM 8 C8 UNL 1 1.389 -0.481 0.195 1.00 0.00 C +HETATM 9 C9 UNL 1 1.088 0.942 0.725 1.00 0.00 C +HETATM 10 C10 UNL 1 0.285 -1.441 0.698 1.00 0.00 C +HETATM 11 C11 UNL 1 2.762 -0.950 0.684 1.00 0.00 C +HETATM 12 C12 UNL 1 -0.304 1.433 -1.310 1.00 0.00 C +HETATM 13 N1 UNL 1 -2.135 -1.895 0.686 1.00 0.00 N1+ +HETATM 14 H1 UNL 1 0.182 3.553 0.420 1.00 0.00 H +HETATM 15 H2 UNL 1 -0.573 2.860 1.863 1.00 0.00 H +HETATM 16 H3 UNL 1 -1.553 3.205 0.430 1.00 0.00 H +HETATM 17 H4 UNL 1 -2.372 0.783 0.414 1.00 0.00 H +HETATM 18 H5 UNL 1 -1.395 0.437 1.838 1.00 0.00 H +HETATM 19 H6 UNL 1 -0.926 -1.951 -1.738 1.00 0.00 H +HETATM 20 H7 UNL 1 -2.090 -0.628 -1.709 1.00 0.00 H +HETATM 21 H8 UNL 1 -0.033 0.036 -2.946 1.00 0.00 H +HETATM 22 H9 UNL 1 1.570 -1.448 -1.755 1.00 0.00 H +HETATM 23 H10 UNL 1 2.133 0.221 -1.735 1.00 0.00 H +HETATM 24 H11 UNL 1 1.119 0.945 1.823 1.00 0.00 H +HETATM 25 H12 UNL 1 1.870 1.637 0.390 1.00 0.00 H +HETATM 26 H13 UNL 1 0.296 -1.484 1.796 1.00 0.00 H +HETATM 27 H14 UNL 1 0.484 -2.461 0.343 1.00 0.00 H +HETATM 28 H15 UNL 1 2.990 -1.956 0.316 1.00 0.00 H +HETATM 29 H16 UNL 1 2.804 -0.976 1.778 1.00 0.00 H +HETATM 30 H17 UNL 1 3.556 -0.279 0.336 1.00 0.00 H +HETATM 31 H18 UNL 1 0.452 2.130 -1.693 1.00 0.00 H +HETATM 32 H19 UNL 1 -1.274 1.784 -1.684 1.00 0.00 H +HETATM 33 H20 UNL 1 -2.157 -1.937 1.714 1.00 0.00 H +HETATM 34 H21 UNL 1 -3.073 -1.610 0.373 1.00 0.00 H +HETATM 35 H22 UNL 1 -1.979 -2.853 0.346 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 9 12 +CONECT 3 4 17 18 +CONECT 4 5 10 13 +CONECT 5 6 19 20 +CONECT 6 7 12 21 +CONECT 7 8 22 23 +CONECT 8 9 10 11 +CONECT 9 24 25 +CONECT 10 26 27 +CONECT 11 28 29 30 +CONECT 12 31 32 +CONECT 13 33 34 35 +END diff --git a/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-O.sdf b/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..084b33edd69f02eb9a23f711b57e0c59505e8a18 --- /dev/null +++ b/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-O.sdf @@ -0,0 +1,78 @@ + + RDKit 3D + + 35 37 0 0 0 0 0 0 0 0999 V2000 + -0.5759 2.8422 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2960 1.4332 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3776 0.4474 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0873 -0.9616 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1067 -0.9448 -1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0238 0.0198 -1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3533 -0.4502 -1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3889 -0.4807 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0882 0.9420 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2848 -1.4411 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7621 -0.9496 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3040 1.4325 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1354 -1.8949 0.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1820 3.5531 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5732 2.8598 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5532 3.2046 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3716 0.7829 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3950 0.4369 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9260 -1.9508 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0901 -0.6284 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0328 0.0360 -2.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5702 -1.4475 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1325 0.2209 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1190 0.9449 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8698 1.6374 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2962 -1.4842 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4842 -2.4611 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9900 -1.9562 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8038 -0.9764 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5557 -0.2793 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4520 2.1299 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2743 1.7837 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1575 -1.9371 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0733 -1.6101 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9790 -2.8533 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 8 11 1 0 + 6 12 1 0 + 4 13 1 0 + 9 2 1 0 + 12 2 1 0 + 10 4 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 3 17 1 0 + 3 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 9 24 1 0 + 9 25 1 0 + 10 26 1 0 + 10 27 1 0 + 11 28 1 0 + 11 29 1 0 + 11 30 1 0 + 12 31 1 0 + 12 32 1 0 + 13 33 1 0 + 13 34 1 0 + 13 35 1 0 +M CHG 1 13 1 +M END diff --git a/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-O.xyz b/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cc6a1a03186e951a61076470f805970202becd85 --- /dev/null +++ b/structures_3d/BUGYDGFZZOZRHP-UHFFFAOYSA-O.xyz @@ -0,0 +1,37 @@ +35 + +C -0.575877 2.842230 0.767559 +C -0.296017 1.433236 0.236989 +C -1.377637 0.447392 0.739732 +C -1.087343 -0.961564 0.197776 +C -1.106701 -0.944764 -1.338291 +C -0.023766 0.019839 -1.850112 +C 1.353329 -0.450151 -1.351224 +C 1.388857 -0.480700 0.194823 +C 1.088243 0.942025 0.725164 +C 0.284829 -1.441087 0.698126 +C 2.762139 -0.949602 0.684022 +C -0.304012 1.432510 -1.309746 +N -2.135367 -1.894921 0.686010 +H 0.182006 3.553070 0.420274 +H -0.573186 2.859760 1.862990 +H -1.553158 3.204638 0.430109 +H -2.371589 0.782916 0.414156 +H -1.395005 0.436895 1.837940 +H -0.926045 -1.950802 -1.738471 +H -2.090140 -0.628439 -1.709343 +H -0.032839 0.035990 -2.945749 +H 1.570160 -1.447509 -1.755139 +H 2.132521 0.220867 -1.735233 +H 1.119026 0.944933 1.823114 +H 1.869754 1.637385 0.390216 +H 0.296206 -1.484233 1.795615 +H 0.484188 -2.461104 0.342685 +H 2.990030 -1.956181 0.316390 +H 2.803786 -0.976368 1.778478 +H 3.555726 -0.279308 0.335869 +H 0.451992 2.129867 -1.693177 +H -1.274333 1.783699 -1.683949 +H -2.157485 -1.937068 1.713939 +H -3.073339 -1.610145 0.372938 +H -1.978952 -2.853307 0.345524 diff --git a/structures_3d/BUVACXIHXVLWSC-UHFFFAOYSA-N.pdb b/structures_3d/BUVACXIHXVLWSC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d03b81cff4dfa05c95b9294bc97736b45933e5d8 --- /dev/null +++ b/structures_3d/BUVACXIHXVLWSC-UHFFFAOYSA-N.pdb @@ -0,0 +1,54 @@ +HETATM 1 C1 UNL 1 -1.831 -1.679 0.382 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.284 -0.214 0.409 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.514 0.530 1.509 1.00 0.00 C +HETATM 4 C4 UNL 1 0.001 0.478 1.234 1.00 0.00 C +HETATM 5 C5 UNL 1 0.459 -1.007 1.205 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.324 -1.758 0.099 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.007 -1.104 -1.269 1.00 0.00 C +HETATM 8 C8 UNL 1 1.501 -1.190 -1.544 1.00 0.00 C +HETATM 9 C9 UNL 1 2.281 -0.462 -0.443 1.00 0.00 C +HETATM 10 C10 UNL 1 1.965 -1.094 0.918 1.00 0.00 C +HETATM 11 C11 UNL 1 1.855 1.008 -0.420 1.00 0.00 C +HETATM 12 C12 UNL 1 0.339 1.142 -0.137 1.00 0.00 C +HETATM 13 C13 UNL 1 -0.464 0.381 -1.239 1.00 0.00 C +HETATM 14 C14 UNL 1 -1.979 0.429 -0.950 1.00 0.00 C +HETATM 15 C15 UNL 1 0.034 2.637 -0.172 1.00 0.00 C +HETATM 16 O1 UNL 1 -0.361 3.276 -1.134 1.00 0.00 O +HETATM 17 O2 UNL 1 0.307 3.273 0.984 1.00 0.00 O +HETATM 18 H1 UNL 1 -2.058 -2.160 1.341 1.00 0.00 H +HETATM 19 H2 UNL 1 -2.385 -2.229 -0.388 1.00 0.00 H +HETATM 20 H3 UNL 1 -3.360 -0.164 0.610 1.00 0.00 H +HETATM 21 H4 UNL 1 -1.729 0.076 2.484 1.00 0.00 H +HETATM 22 H5 UNL 1 -1.858 1.569 1.568 1.00 0.00 H +HETATM 23 H6 UNL 1 0.523 0.994 2.050 1.00 0.00 H +HETATM 24 H7 UNL 1 0.257 -1.472 2.179 1.00 0.00 H +HETATM 25 H8 UNL 1 -0.022 -2.813 0.083 1.00 0.00 H +HETATM 26 H9 UNL 1 -0.543 -1.637 -2.064 1.00 0.00 H +HETATM 27 H10 UNL 1 1.728 -0.748 -2.521 1.00 0.00 H +HETATM 28 H11 UNL 1 1.812 -2.241 -1.590 1.00 0.00 H +HETATM 29 H12 UNL 1 3.356 -0.533 -0.643 1.00 0.00 H +HETATM 30 H13 UNL 1 2.287 -2.142 0.927 1.00 0.00 H +HETATM 31 H14 UNL 1 2.526 -0.582 1.709 1.00 0.00 H +HETATM 32 H15 UNL 1 2.433 1.547 0.342 1.00 0.00 H +HETATM 33 H16 UNL 1 2.104 1.481 -1.380 1.00 0.00 H +HETATM 34 H17 UNL 1 -0.281 0.835 -2.222 1.00 0.00 H +HETATM 35 H18 UNL 1 -2.342 1.463 -0.963 1.00 0.00 H +HETATM 36 H19 UNL 1 -2.523 -0.100 -1.743 1.00 0.00 H +HETATM 37 H20 UNL 1 0.095 4.210 0.790 1.00 0.00 H +CONECT 1 2 6 18 19 +CONECT 2 3 14 20 +CONECT 3 4 21 22 +CONECT 4 5 12 23 +CONECT 5 6 10 24 +CONECT 6 7 25 +CONECT 7 8 13 26 +CONECT 8 9 27 28 +CONECT 9 10 11 29 +CONECT 10 30 31 +CONECT 11 12 32 33 +CONECT 12 13 15 +CONECT 13 14 34 +CONECT 14 35 36 +CONECT 15 16 16 17 +CONECT 17 37 +END diff --git a/structures_3d/BUVACXIHXVLWSC-UHFFFAOYSA-N.sdf b/structures_3d/BUVACXIHXVLWSC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..70d3daa5262826cb65eaaf314e0d4362624e75cc --- /dev/null +++ b/structures_3d/BUVACXIHXVLWSC-UHFFFAOYSA-N.sdf @@ -0,0 +1,83 @@ + + RDKit 3D + + 37 41 0 0 0 0 0 0 0 0999 V2000 + -1.8309 -1.6786 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2837 -0.2137 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5144 0.5301 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0014 0.4777 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4591 -1.0075 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3242 -1.7582 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0071 -1.1038 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5008 -1.1901 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2814 -0.4621 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9650 -1.0937 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8548 1.0084 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3391 1.1419 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4643 0.3811 -1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9786 0.4290 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0342 2.6366 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3605 3.2757 -1.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3067 3.2728 0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0576 -2.1597 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3852 -2.2291 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3596 -0.1636 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7287 0.0761 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8583 1.5693 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5235 0.9938 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2570 -1.4721 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0215 -2.8128 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5431 -1.6370 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7282 -0.7479 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8122 -2.2409 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3563 -0.5332 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2870 -2.1422 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5261 -0.5821 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4329 1.5472 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1037 1.4807 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2813 0.8352 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3424 1.4626 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5226 -0.1002 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0948 4.2101 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 12 15 1 0 + 15 16 2 0 + 15 17 1 0 + 6 1 1 0 + 14 2 1 0 + 12 4 1 0 + 10 5 1 0 + 13 7 1 0 + 1 18 1 0 + 1 19 1 0 + 2 20 1 0 + 3 21 1 0 + 3 22 1 0 + 4 23 1 0 + 5 24 1 0 + 6 25 1 0 + 7 26 1 0 + 8 27 1 0 + 8 28 1 0 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 11 32 1 0 + 11 33 1 0 + 13 34 1 0 + 14 35 1 0 + 14 36 1 0 + 17 37 1 0 +M END diff --git a/structures_3d/BUVACXIHXVLWSC-UHFFFAOYSA-N.xyz b/structures_3d/BUVACXIHXVLWSC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..421cfb3050a065f606c0050f212fe11cc4509976 --- /dev/null +++ b/structures_3d/BUVACXIHXVLWSC-UHFFFAOYSA-N.xyz @@ -0,0 +1,39 @@ +37 + +C -1.830924 -1.678633 0.381940 +C -2.283692 -0.213695 0.408932 +C -1.514410 0.530133 1.508790 +C 0.001449 0.477726 1.234099 +C 0.459064 -1.007464 1.205173 +C -0.324189 -1.758205 0.099436 +C -0.007069 -1.103786 -1.268935 +C 1.500842 -1.190067 -1.543720 +C 2.281359 -0.462079 -0.443139 +C 1.964960 -1.093681 0.917827 +C 1.854842 1.008411 -0.420451 +C 0.339131 1.141918 -0.137062 +C -0.464333 0.381083 -1.239380 +C -1.978586 0.428962 -0.950278 +C 0.034158 2.636601 -0.171714 +O -0.360533 3.275725 -1.133829 +O 0.306659 3.272794 0.983630 +H -2.057612 -2.159697 1.341326 +H -2.385221 -2.229088 -0.388124 +H -3.359618 -0.163617 0.609940 +H -1.728719 0.076080 2.484414 +H -1.858313 1.569317 1.567664 +H 0.523484 0.993771 2.049910 +H 0.257004 -1.472097 2.178620 +H -0.021536 -2.812846 0.083441 +H -0.543105 -1.636983 -2.064324 +H 1.728196 -0.747866 -2.521459 +H 1.812184 -2.240873 -1.590161 +H 3.356331 -0.533153 -0.643120 +H 2.287028 -2.142245 0.927039 +H 2.526077 -0.582088 1.709428 +H 2.432906 1.547240 0.342216 +H 2.103746 1.480683 -1.380366 +H -0.281329 0.835211 -2.222025 +H -2.342446 1.462580 -0.963373 +H -2.522575 -0.100189 -1.742834 +H 0.094789 4.210117 0.790469 diff --git a/structures_3d/BVEYGKMWGAFTCE-FMXOJJLSSA-J.pdb b/structures_3d/BVEYGKMWGAFTCE-FMXOJJLSSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7f84f8cf9bd7c158add2d73e31f4fc2b9d3b0419 --- /dev/null +++ b/structures_3d/BVEYGKMWGAFTCE-FMXOJJLSSA-J.pdb @@ -0,0 +1,274 @@ +HETATM 1 O1 UNL 1 -5.620 -2.488 0.933 1.00 0.00 O +HETATM 2 C1 UNL 1 -6.113 -1.456 0.444 1.00 0.00 C +HETATM 3 N1 UNL 1 -5.489 -0.529 -0.503 1.00 0.00 N +HETATM 4 C2 UNL 1 -4.327 -1.099 -1.137 1.00 0.00 C +HETATM 5 C3 UNL 1 -6.235 0.695 -0.522 1.00 0.00 C +HETATM 6 N2 UNL 1 -5.850 1.691 0.427 1.00 0.00 N +HETATM 7 C4 UNL 1 -4.581 2.323 0.724 1.00 0.00 C +HETATM 8 N3 UNL 1 -3.474 1.595 0.117 1.00 0.00 N +HETATM 9 C5 UNL 1 -2.993 1.272 -1.220 1.00 0.00 C +HETATM 10 N4 UNL 1 -3.329 -0.105 -1.477 1.00 0.00 N +HETATM 11 C6 UNL 1 -2.288 -0.572 -2.362 1.00 0.00 C +HETATM 12 N5 UNL 1 -1.103 0.185 -1.991 1.00 0.00 N +HETATM 13 C7 UNL 1 0.096 -0.363 -2.649 1.00 0.00 C +HETATM 14 N6 UNL 1 1.213 -0.070 -1.760 1.00 0.00 N +HETATM 15 C8 UNL 1 2.209 -1.036 -1.514 1.00 0.00 C +HETATM 16 N7 UNL 1 3.424 -0.375 -1.107 1.00 0.00 N +HETATM 17 C9 UNL 1 4.546 -1.295 -1.007 1.00 0.00 C +HETATM 18 C10 UNL 1 3.073 0.996 -0.942 1.00 0.00 C +HETATM 19 N8 UNL 1 3.430 1.418 0.404 1.00 0.00 N +HETATM 20 C11 UNL 1 4.663 1.639 1.085 1.00 0.00 C +HETATM 21 N9 UNL 1 5.838 1.533 0.243 1.00 0.00 N +HETATM 22 C12 UNL 1 6.324 0.643 -0.814 1.00 0.00 C +HETATM 23 C13 UNL 1 6.205 1.187 -2.186 1.00 0.00 C +HETATM 24 N10 UNL 1 5.779 -0.684 -0.612 1.00 0.00 N +HETATM 25 C14 UNL 1 6.745 -1.425 0.158 1.00 0.00 C +HETATM 26 N11 UNL 1 7.844 -0.601 0.454 1.00 0.00 N +HETATM 27 C15 UNL 1 8.843 -0.747 1.486 1.00 0.00 C +HETATM 28 C16 UNL 1 10.130 -0.086 1.066 1.00 0.00 C +HETATM 29 C17 UNL 1 10.384 1.191 0.654 1.00 0.00 C +HETATM 30 C18 UNL 1 11.690 1.641 0.294 1.00 0.00 C +HETATM 31 O2 UNL 1 11.702 2.952 -0.089 1.00 0.00 O +HETATM 32 C19 UNL 1 11.880 4.119 0.601 1.00 0.00 C +HETATM 33 C20 UNL 1 13.256 4.422 1.080 1.00 0.00 C +HETATM 34 C21 UNL 1 14.092 4.795 -0.156 1.00 0.00 C +HETATM 35 S1 UNL 1 15.776 5.069 0.278 1.00 0.00 S +HETATM 36 O3 UNL 1 16.397 3.775 0.759 1.00 0.00 O +HETATM 37 O4 UNL 1 16.595 5.497 -1.131 1.00 0.00 O +HETATM 38 NA1 UNL 1 16.489 7.544 -1.313 1.00 0.00 NA +HETATM 39 O5 UNL 1 15.891 6.118 1.336 1.00 0.00 O +HETATM 40 C22 UNL 1 12.662 0.719 0.392 1.00 0.00 C +HETATM 41 C23 UNL 1 13.945 1.046 0.027 1.00 0.00 C +HETATM 42 C24 UNL 1 14.971 0.163 0.055 1.00 0.00 C +HETATM 43 C25 UNL 1 14.773 -1.126 0.467 1.00 0.00 C +HETATM 44 C26 UNL 1 13.501 -1.489 0.846 1.00 0.00 C +HETATM 45 C27 UNL 1 12.448 -0.581 0.807 1.00 0.00 C +HETATM 46 C28 UNL 1 11.177 -0.976 1.139 1.00 0.00 C +HETATM 47 O6 UNL 1 11.044 -2.308 1.546 1.00 0.00 O +HETATM 48 C29 UNL 1 10.808 -3.227 0.482 1.00 0.00 C +HETATM 49 C30 UNL 1 10.745 -4.657 0.941 1.00 0.00 C +HETATM 50 C31 UNL 1 10.527 -5.497 -0.317 1.00 0.00 C +HETATM 51 S2 UNL 1 10.509 -7.213 0.099 1.00 0.00 S +HETATM 52 O7 UNL 1 10.315 -8.021 -1.173 1.00 0.00 O +HETATM 53 O8 UNL 1 9.285 -7.503 1.183 1.00 0.00 O +HETATM 54 NA2 UNL 1 9.387 -9.435 1.858 1.00 0.00 NA +HETATM 55 O9 UNL 1 11.876 -7.554 0.665 1.00 0.00 O +HETATM 56 C32 UNL 1 7.800 0.492 -0.517 1.00 0.00 C +HETATM 57 C33 UNL 1 8.621 0.193 -1.723 1.00 0.00 C +HETATM 58 N12 UNL 1 8.104 1.755 0.126 1.00 0.00 N +HETATM 59 C34 UNL 1 9.399 2.293 0.494 1.00 0.00 C +HETATM 60 C35 UNL 1 6.899 2.491 0.394 1.00 0.00 C +HETATM 61 O10 UNL 1 6.730 3.681 0.701 1.00 0.00 O +HETATM 62 O11 UNL 1 6.631 -2.613 0.516 1.00 0.00 O +HETATM 63 C36 UNL 1 1.564 1.096 -1.020 1.00 0.00 C +HETATM 64 N13 UNL 1 1.114 1.116 0.363 1.00 0.00 N +HETATM 65 C37 UNL 1 2.227 1.622 1.080 1.00 0.00 C +HETATM 66 O12 UNL 1 2.167 2.221 2.229 1.00 0.00 O +HETATM 67 O13 UNL 1 2.028 -2.280 -1.642 1.00 0.00 O +HETATM 68 C38 UNL 1 -1.468 1.237 -1.101 1.00 0.00 C +HETATM 69 N14 UNL 1 -1.281 0.995 0.288 1.00 0.00 N +HETATM 70 C39 UNL 1 -0.075 0.771 1.086 1.00 0.00 C +HETATM 71 C40 UNL 1 -2.532 0.986 1.004 1.00 0.00 C +HETATM 72 O14 UNL 1 -2.764 0.548 2.151 1.00 0.00 O +HETATM 73 O15 UNL 1 -2.366 -1.441 -3.260 1.00 0.00 O +HETATM 74 C41 UNL 1 -6.227 1.392 -1.881 1.00 0.00 C +HETATM 75 C42 UNL 1 -7.612 0.282 -0.134 1.00 0.00 C +HETATM 76 C43 UNL 1 -8.399 0.048 -1.371 1.00 0.00 C +HETATM 77 N15 UNL 1 -7.398 -0.931 0.677 1.00 0.00 N +HETATM 78 C44 UNL 1 -8.415 -1.509 1.615 1.00 0.00 C +HETATM 79 C45 UNL 1 -9.754 -1.160 0.999 1.00 0.00 C +HETATM 80 C46 UNL 1 -10.393 -2.295 0.571 1.00 0.00 C +HETATM 81 O16 UNL 1 -10.007 -3.549 0.859 1.00 0.00 O +HETATM 82 C47 UNL 1 -10.157 -4.418 1.871 1.00 0.00 C +HETATM 83 C48 UNL 1 -11.400 -4.890 2.433 1.00 0.00 C +HETATM 84 C49 UNL 1 -12.387 -4.177 3.212 1.00 0.00 C +HETATM 85 S3 UNL 1 -13.358 -2.876 2.631 1.00 0.00 S +HETATM 86 O17 UNL 1 -14.463 -2.591 3.758 1.00 0.00 O +HETATM 87 O18 UNL 1 -14.303 -3.236 1.295 1.00 0.00 O +HETATM 88 NA3 UNL 1 -14.971 -5.183 1.349 1.00 0.00 NA +HETATM 89 O19 UNL 1 -12.688 -1.564 2.565 1.00 0.00 O +HETATM 90 C50 UNL 1 -11.524 -2.127 -0.199 1.00 0.00 C +HETATM 91 C51 UNL 1 -12.132 -3.237 -0.802 1.00 0.00 C +HETATM 92 C52 UNL 1 -13.174 -3.125 -1.683 1.00 0.00 C +HETATM 93 C53 UNL 1 -13.631 -1.862 -1.969 1.00 0.00 C +HETATM 94 C54 UNL 1 -13.050 -0.791 -1.381 1.00 0.00 C +HETATM 95 C55 UNL 1 -11.983 -0.848 -0.484 1.00 0.00 C +HETATM 96 C56 UNL 1 -11.350 0.291 -0.032 1.00 0.00 C +HETATM 97 O20 UNL 1 -11.810 1.496 -0.269 1.00 0.00 O +HETATM 98 C57 UNL 1 -11.930 2.521 -1.133 1.00 0.00 C +HETATM 99 C58 UNL 1 -12.564 3.693 -0.401 1.00 0.00 C +HETATM 100 C59 UNL 1 -13.883 3.479 0.235 1.00 0.00 C +HETATM 101 S4 UNL 1 -15.263 3.101 -0.750 1.00 0.00 S +HETATM 102 O21 UNL 1 -15.210 1.813 -1.485 1.00 0.00 O +HETATM 103 O22 UNL 1 -15.629 4.297 -1.879 1.00 0.00 O +HETATM 104 NA4 UNL 1 -16.829 5.669 -0.933 1.00 0.00 NA +HETATM 105 O23 UNL 1 -16.479 2.932 0.201 1.00 0.00 O +HETATM 106 C60 UNL 1 -10.206 0.097 0.713 1.00 0.00 C +HETATM 107 C61 UNL 1 -9.535 1.404 1.124 1.00 0.00 C +HETATM 108 N16 UNL 1 -8.133 1.314 0.756 1.00 0.00 N +HETATM 109 C62 UNL 1 -7.027 2.072 1.149 1.00 0.00 C +HETATM 110 O24 UNL 1 -7.092 2.978 2.047 1.00 0.00 O +HETATM 111 H1 UNL 1 -3.869 -1.867 -0.494 1.00 0.00 H +HETATM 112 H2 UNL 1 -4.657 -1.635 -2.057 1.00 0.00 H +HETATM 113 H3 UNL 1 -4.591 3.335 0.203 1.00 0.00 H +HETATM 114 H4 UNL 1 -4.397 2.522 1.781 1.00 0.00 H +HETATM 115 H5 UNL 1 -3.295 1.977 -1.992 1.00 0.00 H +HETATM 116 H6 UNL 1 0.049 -1.445 -2.755 1.00 0.00 H +HETATM 117 H7 UNL 1 0.335 0.189 -3.588 1.00 0.00 H +HETATM 118 H8 UNL 1 4.667 -1.790 -1.982 1.00 0.00 H +HETATM 119 H9 UNL 1 4.269 -2.122 -0.302 1.00 0.00 H +HETATM 120 H10 UNL 1 3.454 1.700 -1.685 1.00 0.00 H +HETATM 121 H11 UNL 1 4.741 0.826 1.871 1.00 0.00 H +HETATM 122 H12 UNL 1 4.674 2.614 1.594 1.00 0.00 H +HETATM 123 H13 UNL 1 5.667 0.476 -2.885 1.00 0.00 H +HETATM 124 H14 UNL 1 7.202 1.412 -2.666 1.00 0.00 H +HETATM 125 H15 UNL 1 5.682 2.183 -2.240 1.00 0.00 H +HETATM 126 H16 UNL 1 8.456 -0.156 2.355 1.00 0.00 H +HETATM 127 H17 UNL 1 9.045 -1.776 1.778 1.00 0.00 H +HETATM 128 H18 UNL 1 11.627 4.972 -0.123 1.00 0.00 H +HETATM 129 H19 UNL 1 11.212 4.222 1.500 1.00 0.00 H +HETATM 130 H20 UNL 1 13.732 3.648 1.686 1.00 0.00 H +HETATM 131 H21 UNL 1 13.197 5.380 1.685 1.00 0.00 H +HETATM 132 H22 UNL 1 13.987 4.114 -0.994 1.00 0.00 H +HETATM 133 H23 UNL 1 13.672 5.795 -0.490 1.00 0.00 H +HETATM 134 H24 UNL 1 14.132 2.045 -0.280 1.00 0.00 H +HETATM 135 H25 UNL 1 15.960 0.499 -0.265 1.00 0.00 H +HETATM 136 H26 UNL 1 15.620 -1.794 0.465 1.00 0.00 H +HETATM 137 H27 UNL 1 13.374 -2.510 1.186 1.00 0.00 H +HETATM 138 H28 UNL 1 11.636 -3.135 -0.242 1.00 0.00 H +HETATM 139 H29 UNL 1 9.874 -2.995 -0.083 1.00 0.00 H +HETATM 140 H30 UNL 1 11.723 -4.966 1.381 1.00 0.00 H +HETATM 141 H31 UNL 1 9.949 -4.818 1.692 1.00 0.00 H +HETATM 142 H32 UNL 1 9.585 -5.170 -0.791 1.00 0.00 H +HETATM 143 H33 UNL 1 11.388 -5.255 -0.992 1.00 0.00 H +HETATM 144 H34 UNL 1 8.026 -0.429 -2.439 1.00 0.00 H +HETATM 145 H35 UNL 1 9.446 -0.501 -1.382 1.00 0.00 H +HETATM 146 H36 UNL 1 9.132 1.046 -2.166 1.00 0.00 H +HETATM 147 H37 UNL 1 9.756 2.892 -0.387 1.00 0.00 H +HETATM 148 H38 UNL 1 9.270 2.934 1.360 1.00 0.00 H +HETATM 149 H39 UNL 1 1.245 2.042 -1.468 1.00 0.00 H +HETATM 150 H40 UNL 1 -1.130 2.241 -1.429 1.00 0.00 H +HETATM 151 H41 UNL 1 -0.139 1.528 1.925 1.00 0.00 H +HETATM 152 H42 UNL 1 -0.072 -0.201 1.588 1.00 0.00 H +HETATM 153 H43 UNL 1 -5.895 0.726 -2.671 1.00 0.00 H +HETATM 154 H44 UNL 1 -7.263 1.797 -2.104 1.00 0.00 H +HETATM 155 H45 UNL 1 -5.605 2.315 -1.866 1.00 0.00 H +HETATM 156 H46 UNL 1 -9.058 -0.820 -1.384 1.00 0.00 H +HETATM 157 H47 UNL 1 -7.693 -0.145 -2.245 1.00 0.00 H +HETATM 158 H48 UNL 1 -9.034 0.922 -1.644 1.00 0.00 H +HETATM 159 H49 UNL 1 -8.290 -2.589 1.626 1.00 0.00 H +HETATM 160 H50 UNL 1 -8.278 -1.002 2.574 1.00 0.00 H +HETATM 161 H51 UNL 1 -9.554 -5.374 1.553 1.00 0.00 H +HETATM 162 H52 UNL 1 -9.467 -4.128 2.783 1.00 0.00 H +HETATM 163 H53 UNL 1 -11.976 -5.407 1.559 1.00 0.00 H +HETATM 164 H54 UNL 1 -11.141 -5.841 3.106 1.00 0.00 H +HETATM 165 H55 UNL 1 -13.125 -4.940 3.720 1.00 0.00 H +HETATM 166 H56 UNL 1 -11.874 -3.768 4.205 1.00 0.00 H +HETATM 167 H57 UNL 1 -11.728 -4.185 -0.519 1.00 0.00 H +HETATM 168 H58 UNL 1 -13.613 -4.001 -2.138 1.00 0.00 H +HETATM 169 H59 UNL 1 -14.457 -1.678 -2.671 1.00 0.00 H +HETATM 170 H60 UNL 1 -13.392 0.193 -1.616 1.00 0.00 H +HETATM 171 H61 UNL 1 -10.972 2.909 -1.579 1.00 0.00 H +HETATM 172 H62 UNL 1 -12.564 2.339 -2.040 1.00 0.00 H +HETATM 173 H63 UNL 1 -11.879 4.058 0.410 1.00 0.00 H +HETATM 174 H64 UNL 1 -12.683 4.581 -1.093 1.00 0.00 H +HETATM 175 H65 UNL 1 -14.159 4.336 0.919 1.00 0.00 H +HETATM 176 H66 UNL 1 -13.777 2.612 0.981 1.00 0.00 H +HETATM 177 H67 UNL 1 -9.607 1.405 2.252 1.00 0.00 H +HETATM 178 H68 UNL 1 -10.064 2.273 0.760 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 77 +CONECT 3 4 5 +CONECT 4 10 111 112 +CONECT 5 6 74 75 +CONECT 6 7 109 +CONECT 7 8 113 114 +CONECT 8 9 71 +CONECT 9 10 68 115 +CONECT 10 11 +CONECT 11 12 73 73 +CONECT 12 13 68 +CONECT 13 14 116 117 +CONECT 14 15 63 +CONECT 15 16 67 67 +CONECT 16 17 18 +CONECT 17 24 118 119 +CONECT 18 19 63 120 +CONECT 19 20 65 +CONECT 20 21 121 122 +CONECT 21 22 60 +CONECT 22 23 24 56 +CONECT 23 123 124 125 +CONECT 24 25 +CONECT 25 26 62 62 +CONECT 26 27 56 +CONECT 27 28 126 127 +CONECT 28 29 46 46 +CONECT 29 30 30 59 +CONECT 30 31 40 +CONECT 31 32 +CONECT 32 33 128 129 +CONECT 33 34 130 131 +CONECT 34 35 132 133 +CONECT 35 36 36 37 39 +CONECT 35 39 +CONECT 37 38 +CONECT 40 41 41 45 +CONECT 41 42 134 +CONECT 42 43 43 135 +CONECT 43 44 136 +CONECT 44 45 45 137 +CONECT 45 46 +CONECT 46 47 +CONECT 47 48 +CONECT 48 49 138 139 +CONECT 49 50 140 141 +CONECT 50 51 142 143 +CONECT 51 52 52 53 55 +CONECT 51 55 +CONECT 53 54 +CONECT 56 57 58 +CONECT 57 144 145 146 +CONECT 58 59 60 +CONECT 59 147 148 +CONECT 60 61 61 +CONECT 63 64 149 +CONECT 64 65 70 +CONECT 65 66 66 +CONECT 68 69 150 +CONECT 69 70 71 +CONECT 70 151 152 +CONECT 71 72 72 +CONECT 74 153 154 155 +CONECT 75 76 77 108 +CONECT 76 156 157 158 +CONECT 77 78 +CONECT 78 79 159 160 +CONECT 79 80 80 106 +CONECT 80 81 90 +CONECT 81 82 +CONECT 82 83 161 162 +CONECT 83 84 163 164 +CONECT 84 85 165 166 +CONECT 85 86 86 87 89 +CONECT 85 89 +CONECT 87 88 +CONECT 90 91 91 95 +CONECT 91 92 167 +CONECT 92 93 93 168 +CONECT 93 94 169 +CONECT 94 95 95 170 +CONECT 95 96 +CONECT 96 97 106 106 +CONECT 97 98 +CONECT 98 99 171 172 +CONECT 99 100 173 174 +CONECT 100 101 175 176 +CONECT 101 102 102 103 105 +CONECT 101 105 +CONECT 103 104 +CONECT 106 107 +CONECT 107 108 177 178 +CONECT 108 109 +CONECT 109 110 110 +END diff --git a/structures_3d/BVEYGKMWGAFTCE-FMXOJJLSSA-J.sdf b/structures_3d/BVEYGKMWGAFTCE-FMXOJJLSSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ce4be49f0936ff9166c0f2f11e8111f2d34b8a07 --- /dev/null +++ b/structures_3d/BVEYGKMWGAFTCE-FMXOJJLSSA-J.sdf @@ -0,0 +1,377 @@ + + RDKit 3D + +178194 0 0 0 0 0 0 0 0999 V2000 + -5.6198 -2.4882 0.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1130 -1.4563 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4889 -0.5286 -0.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3269 -1.0995 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2353 0.6946 -0.5221 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.8501 1.6906 0.4273 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5808 2.3234 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4735 1.5947 0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9934 1.2720 -1.2197 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3292 -0.1054 -1.4769 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2878 -0.5715 -2.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1030 0.1849 -1.9912 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0961 -0.3625 -2.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2125 -0.0696 -1.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2092 -1.0357 -1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4245 -0.3749 -1.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5460 -1.2950 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0729 0.9957 -0.9423 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4303 1.4182 0.4036 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6628 1.6394 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8380 1.5326 0.2428 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3240 0.6435 -0.8136 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.2050 1.1867 -2.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7786 -0.6838 -0.6121 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7447 -1.4248 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8440 -0.6014 0.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8427 -0.7470 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1299 -0.0861 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3836 1.1910 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6905 1.6411 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7021 2.9518 -0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8796 4.1186 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2555 4.4219 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0919 4.7949 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.7758 5.0692 0.2780 S 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3966 3.7750 0.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 + 16.5949 5.4969 -1.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4893 7.5438 -1.3127 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 15.8905 6.1176 1.3358 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6623 0.7188 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9452 1.0462 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9713 0.1626 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7731 -1.1256 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5012 -1.4886 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4476 -0.5806 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1775 -0.9755 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0437 -2.3082 1.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8083 -3.2274 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7448 -4.6567 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5272 -5.4970 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5089 -7.2130 0.0987 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3153 -8.0205 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2853 -7.5034 1.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3874 -9.4351 1.8576 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 11.8763 -7.5543 0.6653 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8004 0.4916 -0.5165 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.6205 0.1932 -1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1037 1.7552 0.1264 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3989 2.2932 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8994 2.4914 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7298 3.6809 0.7013 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6310 -2.6126 0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5637 1.0965 -1.0198 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1137 1.1155 0.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2274 1.6222 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1670 2.2206 2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0281 -2.2796 -1.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4684 1.2373 -1.1009 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2810 0.9951 0.2878 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0753 0.7714 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5324 0.9856 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7643 0.5480 2.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3657 -1.4407 -3.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2269 1.3922 -1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6117 0.2824 -0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0 + -8.3989 0.0479 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3981 -0.9311 0.6768 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4151 -1.5088 1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7541 -1.1598 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3935 -2.2951 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0068 -3.5488 0.8588 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1570 -4.4180 1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4005 -4.8898 2.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3873 -4.1769 3.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.3578 -2.8764 2.6314 S 0 0 0 0 0 0 0 0 0 0 0 0 + -14.4631 -2.5913 3.7583 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.3031 -3.2357 1.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.9714 -5.1830 1.3495 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -12.6877 -1.5638 2.5655 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5238 -2.1268 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1320 -3.2370 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1740 -3.1253 -1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.6310 -1.8622 -1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0502 -0.7912 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9827 -0.8480 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3498 0.2911 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8101 1.4959 -0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9300 2.5215 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5641 3.6925 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.8830 3.4790 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.2630 3.1005 -0.7495 S 0 0 0 0 0 0 0 0 0 0 0 0 + -15.2101 1.8133 -1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 + -15.6291 4.2968 -1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 + -16.8290 5.6688 -0.9330 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -16.4788 2.9319 0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2064 0.0972 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5349 1.4041 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1335 1.3139 0.7563 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0269 2.0721 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0916 2.9779 2.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8695 -1.8671 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6570 -1.6350 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5910 3.3354 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3965 2.5223 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2954 1.9775 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0492 -1.4449 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3351 0.1888 -3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6675 -1.7897 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2691 -2.1223 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4538 1.7004 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7414 0.8256 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6743 2.6138 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6668 0.4764 -2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2020 1.4118 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6818 2.1828 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4556 -0.1557 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0446 -1.7759 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6272 4.9721 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2125 4.2220 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7321 3.6481 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1968 5.3796 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9865 4.1141 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6715 5.7949 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1324 2.0449 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9597 0.4993 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6198 -1.7940 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3743 -2.5095 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6357 -3.1354 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8739 -2.9950 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7231 -4.9663 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9490 -4.8181 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5849 -5.1698 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3876 -5.2549 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0257 -0.4292 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4459 -0.5014 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1322 1.0460 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7560 2.8923 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2695 2.9342 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2452 2.0424 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1300 2.2408 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1394 1.5277 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0716 -0.2008 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8946 0.7258 -2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2633 1.7973 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6050 2.3148 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0582 -0.8204 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6931 -0.1448 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0338 0.9224 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2898 -2.5894 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2775 -1.0025 2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5541 -5.3743 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4673 -4.1280 2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9764 -5.4070 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1405 -5.8406 3.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1250 -4.9396 3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8738 -3.7680 4.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7277 -4.1855 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.6129 -4.0013 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.4575 -1.6776 -2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.3915 0.1928 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9716 2.9092 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5639 2.3386 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8793 4.0577 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.6831 4.5814 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.1594 4.3360 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7765 2.6123 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6070 1.4053 2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0641 2.2730 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 6 + 22 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 2 0 + 35 37 1 0 + 37 38 1 0 + 35 39 2 0 + 30 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 2 0 + 43 44 1 0 + 40 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 2 0 + 51 53 1 0 + 53 54 1 0 + 51 55 2 0 + 26 56 1 0 + 56 57 1 6 + 56 58 1 0 + 58 59 1 0 + 58 60 1 0 + 60 61 2 0 + 25 62 2 0 + 18 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 2 0 + 15 67 2 0 + 12 68 1 0 + 68 69 1 0 + 69 70 1 0 + 69 71 1 0 + 71 72 2 0 + 11 73 2 0 + 5 74 1 6 + 5 75 1 0 + 75 76 1 6 + 75 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 2 0 + 80 81 1 0 + 81 82 1 0 + 82 83 1 0 + 83 84 1 0 + 84 85 1 0 + 85 86 2 0 + 85 87 1 0 + 87 88 1 0 + 85 89 2 0 + 80 90 1 0 + 90 91 2 0 + 91 92 1 0 + 92 93 2 0 + 93 94 1 0 + 90 95 1 0 + 95 96 1 0 + 96 97 1 0 + 97 98 1 0 + 98 99 1 0 + 99100 1 0 +100101 1 0 +101102 2 0 +101103 1 0 +103104 1 0 +101105 2 0 + 96106 2 0 +106107 1 0 +107108 1 0 +108109 1 0 +109110 2 0 + 77 2 1 0 + 10 4 1 0 +109 6 1 0 + 71 8 1 0 + 68 9 1 0 + 63 14 1 0 + 24 17 1 0 + 65 19 1 0 + 60 21 1 0 + 56 22 1 0 + 46 28 2 0 + 59 29 1 0 + 45 44 2 0 + 70 64 1 0 +108 75 1 0 +106 79 1 0 + 95 94 2 0 + 4111 1 0 + 4112 1 0 + 7113 1 0 + 7114 1 0 + 9115 1 6 + 13116 1 0 + 13117 1 0 + 17118 1 0 + 17119 1 0 + 18120 1 6 + 20121 1 0 + 20122 1 0 + 23123 1 0 + 23124 1 0 + 23125 1 0 + 27126 1 0 + 27127 1 0 + 32128 1 0 + 32129 1 0 + 33130 1 0 + 33131 1 0 + 34132 1 0 + 34133 1 0 + 41134 1 0 + 42135 1 0 + 43136 1 0 + 44137 1 0 + 48138 1 0 + 48139 1 0 + 49140 1 0 + 49141 1 0 + 50142 1 0 + 50143 1 0 + 57144 1 0 + 57145 1 0 + 57146 1 0 + 59147 1 0 + 59148 1 0 + 63149 1 6 + 68150 1 6 + 70151 1 0 + 70152 1 0 + 74153 1 0 + 74154 1 0 + 74155 1 0 + 76156 1 0 + 76157 1 0 + 76158 1 0 + 78159 1 0 + 78160 1 0 + 82161 1 0 + 82162 1 0 + 83163 1 0 + 83164 1 0 + 84165 1 0 + 84166 1 0 + 91167 1 0 + 92168 1 0 + 93169 1 0 + 94170 1 0 + 98171 1 0 + 98172 1 0 + 99173 1 0 + 99174 1 0 +100175 1 0 +100176 1 0 +107177 1 0 +107178 1 0 +M END diff --git a/structures_3d/BVEYGKMWGAFTCE-FMXOJJLSSA-J.xyz b/structures_3d/BVEYGKMWGAFTCE-FMXOJJLSSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..95cc4e60d51839ae985ed307a235fbf6fd3b7aef --- /dev/null +++ b/structures_3d/BVEYGKMWGAFTCE-FMXOJJLSSA-J.xyz @@ -0,0 +1,180 @@ +178 + +O -5.619788 -2.488248 0.932632 +C -6.112983 -1.456264 0.444146 +N -5.488859 -0.528644 -0.503072 +C -4.326899 -1.099463 -1.137344 +C -6.235321 0.694598 -0.522147 +N -5.850125 1.690629 0.427333 +C -4.580822 2.323439 0.723723 +N -3.473513 1.594652 0.116571 +C -2.993386 1.272039 -1.219667 +N -3.329248 -0.105367 -1.476870 +C -2.287781 -0.571511 -2.361750 +N -1.102973 0.184930 -1.991240 +C 0.096117 -0.362506 -2.648894 +N 1.212507 -0.069575 -1.760043 +C 2.209191 -1.035738 -1.514333 +N 3.424474 -0.374893 -1.107438 +C 4.546033 -1.294959 -1.006775 +C 3.072905 0.995664 -0.942343 +N 3.430277 1.418245 0.403605 +C 4.662772 1.639434 1.085259 +N 5.837958 1.532595 0.242785 +C 6.324007 0.643474 -0.813571 +C 6.205005 1.186716 -2.186375 +N 5.778580 -0.683821 -0.612130 +C 6.744726 -1.424793 0.158167 +N 7.844046 -0.601419 0.453717 +C 8.842678 -0.747035 1.485829 +C 10.129882 -0.086093 1.065668 +C 10.383606 1.191021 0.654408 +C 11.690494 1.641097 0.294238 +O 11.702091 2.951810 -0.089456 +C 11.879640 4.118597 0.600892 +C 13.255525 4.421924 1.080213 +C 14.091853 4.794934 -0.156422 +S 15.775762 5.069219 0.277975 +O 16.396571 3.775000 0.758542 +O 16.594909 5.496852 -1.131022 +Na 16.489268 7.543781 -1.312719 +O 15.890543 6.117579 1.335825 +C 12.662335 0.718786 0.391617 +C 13.945239 1.046242 0.027209 +C 14.971269 0.162587 0.055287 +C 14.773141 -1.125616 0.466600 +C 13.501209 -1.488566 0.846293 +C 12.447555 -0.580572 0.806923 +C 11.177461 -0.975520 1.138937 +O 11.043728 -2.308156 1.546188 +C 10.808276 -3.227365 0.482085 +C 10.744822 -4.656664 0.941243 +C 10.527196 -5.497046 -0.317400 +S 10.508858 -7.213023 0.098683 +O 10.315262 -8.020516 -1.173114 +O 9.285319 -7.503434 1.183279 +Na 9.387419 -9.435051 1.857606 +O 11.876299 -7.554252 0.665284 +C 7.800432 0.491621 -0.516535 +C 8.620521 0.193156 -1.723059 +N 8.103725 1.755171 0.126371 +C 9.398909 2.293187 0.493632 +C 6.899448 2.491395 0.394477 +O 6.729791 3.680898 0.701254 +O 6.631046 -2.612551 0.515745 +C 1.563745 1.096455 -1.019790 +N 1.113666 1.115543 0.363009 +C 2.227449 1.622244 1.080299 +O 2.166996 2.220612 2.228692 +O 2.028130 -2.279611 -1.641648 +C -1.468426 1.237342 -1.100944 +N -1.281032 0.995083 0.287837 +C -0.075343 0.771374 1.086441 +C -2.532388 0.985627 1.004179 +O -2.764297 0.547986 2.150794 +O -2.365699 -1.440749 -3.259771 +C -6.226851 1.392166 -1.880597 +C -7.611697 0.282403 -0.133761 +C -8.398924 0.047869 -1.371203 +N -7.398142 -0.931121 0.676759 +C -8.415087 -1.508781 1.614850 +C -9.754127 -1.159816 0.998904 +C -10.393466 -2.295060 0.570995 +O -10.006794 -3.548840 0.858760 +C -10.156980 -4.418037 1.870566 +C -11.400466 -4.889795 2.433219 +C -12.387344 -4.176892 3.212071 +S -13.357782 -2.876437 2.631429 +O -14.463106 -2.591342 3.758266 +O -14.303139 -3.235683 1.294661 +Na -14.971393 -5.182952 1.349463 +O -12.687711 -1.563767 2.565459 +C -11.523764 -2.126818 -0.198892 +C -12.132012 -3.237022 -0.802002 +C -13.174014 -3.125287 -1.683382 +C -13.630995 -1.862206 -1.968566 +C -13.050247 -0.791247 -1.381042 +C -11.982651 -0.848046 -0.484480 +C -11.349796 0.291121 -0.032490 +O -11.810143 1.495879 -0.268682 +C -11.929962 2.521462 -1.132960 +C -12.564062 3.692542 -0.400922 +C -13.883020 3.478955 0.234802 +S -15.263008 3.100534 -0.749539 +O -15.210147 1.813279 -1.484526 +O -15.629111 4.296849 -1.878775 +Na -16.828990 5.668773 -0.932987 +O -16.478801 2.931911 0.200958 +C -10.206386 0.097239 0.713125 +C -9.534915 1.404129 1.124400 +N -8.133494 1.313867 0.756287 +C -7.026888 2.072072 1.148957 +O -7.091575 2.977926 2.047420 +H -3.869461 -1.867143 -0.494144 +H -4.656997 -1.635017 -2.056509 +H -4.591040 3.335353 0.203124 +H -4.396509 2.522326 1.781427 +H -3.295416 1.977495 -1.991669 +H 0.049167 -1.444941 -2.754630 +H 0.335071 0.188768 -3.588468 +H 4.667461 -1.789730 -1.981622 +H 4.269122 -2.122319 -0.301820 +H 3.453794 1.700358 -1.684606 +H 4.741379 0.825570 1.870899 +H 4.674275 2.613819 1.594366 +H 5.666780 0.476358 -2.885047 +H 7.202014 1.411795 -2.665682 +H 5.681832 2.182824 -2.239554 +H 8.455577 -0.155708 2.354522 +H 9.044588 -1.775884 1.778026 +H 11.627182 4.972103 -0.122990 +H 11.212493 4.221975 1.500254 +H 13.732139 3.648140 1.686183 +H 13.196820 5.379609 1.685128 +H 13.986539 4.114101 -0.994218 +H 13.671523 5.794947 -0.489587 +H 14.132416 2.044914 -0.280499 +H 15.959667 0.499288 -0.264656 +H 15.619768 -1.794026 0.464847 +H 13.374293 -2.509520 1.185795 +H 11.635665 -3.135398 -0.241974 +H 9.873871 -2.995014 -0.083463 +H 11.723094 -4.966337 1.380554 +H 9.949020 -4.818141 1.692489 +H 9.584938 -5.169759 -0.790922 +H 11.387599 -5.254867 -0.991917 +H 8.025693 -0.429200 -2.438702 +H 9.445882 -0.501367 -1.382441 +H 9.132248 1.045951 -2.165815 +H 9.756016 2.892338 -0.386915 +H 9.269504 2.934233 1.359562 +H 1.245164 2.042371 -1.467701 +H -1.130034 2.240799 -1.429472 +H -0.139385 1.527736 1.925206 +H -0.071580 -0.200842 1.587511 +H -5.894581 0.725784 -2.670839 +H -7.263323 1.797261 -2.103971 +H -5.605028 2.314784 -1.865923 +H -9.058245 -0.820428 -1.383574 +H -7.693053 -0.144797 -2.245001 +H -9.033812 0.922377 -1.643998 +H -8.289758 -2.589362 1.626246 +H -8.277505 -1.002463 2.573793 +H -9.554132 -5.374273 1.552913 +H -9.467316 -4.128010 2.782950 +H -11.976430 -5.407029 1.559371 +H -11.140528 -5.840605 3.106246 +H -13.124962 -4.939623 3.719674 +H -11.873817 -3.768026 4.204770 +H -11.727682 -4.185465 -0.519139 +H -13.612936 -4.001273 -2.138479 +H -14.457487 -1.677576 -2.671021 +H -13.391518 0.192803 -1.615878 +H -10.971553 2.909204 -1.578607 +H -12.563870 2.338643 -2.040171 +H -11.879321 4.057747 0.410313 +H -12.683132 4.581393 -1.092853 +H -14.159438 4.336008 0.919055 +H -13.776517 2.612343 0.981132 +H -9.606966 1.405310 2.251926 +H -10.064053 2.272973 0.759635 diff --git a/structures_3d/BVHLGVCQOALMSV-JEDNCBNOSA-N.pdb b/structures_3d/BVHLGVCQOALMSV-JEDNCBNOSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9a943a2d8624bdc22c531596246906f9880ebd12 --- /dev/null +++ b/structures_3d/BVHLGVCQOALMSV-JEDNCBNOSA-N.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 0.401 0.103 -0.833 1.00 0.00 C +HETATM 2 C2 UNL 1 1.268 -0.697 0.129 1.00 0.00 C +HETATM 3 C3 UNL 1 2.624 0.018 0.122 1.00 0.00 C +HETATM 4 N1 UNL 1 2.375 1.364 0.572 1.00 0.00 N +HETATM 5 C4 UNL 1 -0.956 -0.554 -0.877 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.621 -0.587 0.479 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.820 0.772 1.022 1.00 0.00 C +HETATM 8 O1 UNL 1 -3.012 1.144 1.213 1.00 0.00 O +HETATM 9 O2 UNL 1 -0.822 1.656 1.333 1.00 0.00 O +HETATM 10 N2 UNL 1 -2.889 -1.266 0.288 1.00 0.00 N +HETATM 11 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 12 H1 UNL 1 0.902 0.004 -1.833 1.00 0.00 H +HETATM 13 H2 UNL 1 0.356 1.172 -0.609 1.00 0.00 H +HETATM 14 H3 UNL 1 0.904 -0.664 1.174 1.00 0.00 H +HETATM 15 H4 UNL 1 1.369 -1.713 -0.270 1.00 0.00 H +HETATM 16 H5 UNL 1 3.037 0.059 -0.901 1.00 0.00 H +HETATM 17 H6 UNL 1 3.329 -0.528 0.771 1.00 0.00 H +HETATM 18 H7 UNL 1 2.107 1.311 1.575 1.00 0.00 H +HETATM 19 H8 UNL 1 3.202 1.985 0.433 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.872 -1.569 -1.307 1.00 0.00 H +HETATM 21 H10 UNL 1 -1.654 0.021 -1.536 1.00 0.00 H +HETATM 22 H11 UNL 1 -1.056 -1.177 1.210 1.00 0.00 H +HETATM 23 H12 UNL 1 -0.932 2.661 1.132 1.00 0.00 H +HETATM 24 H13 UNL 1 -2.886 -1.946 -0.496 1.00 0.00 H +HETATM 25 H14 UNL 1 -3.355 -1.569 1.148 1.00 0.00 H +HETATM 26 H15 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 5 12 13 +CONECT 2 3 14 15 +CONECT 3 4 16 17 +CONECT 4 18 19 +CONECT 5 6 20 21 +CONECT 6 7 10 22 +CONECT 7 8 8 9 +CONECT 9 23 +CONECT 10 24 25 +CONECT 11 26 +END diff --git a/structures_3d/BVHLGVCQOALMSV-JEDNCBNOSA-N.sdf b/structures_3d/BVHLGVCQOALMSV-JEDNCBNOSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dca023d75a59fd7bd0deb9e0caa73834db6afa07 --- /dev/null +++ b/structures_3d/BVHLGVCQOALMSV-JEDNCBNOSA-N.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 26 24 0 0 0 0 0 0 0 0999 V2000 + 0.4015 0.1027 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2680 -0.6971 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6237 0.0180 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3751 1.3641 0.5722 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9555 -0.5536 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6213 -0.5866 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8202 0.7721 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0117 1.1443 1.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8221 1.6564 1.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8890 -1.2665 0.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6829 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9017 0.0041 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3561 1.1718 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9040 -0.6635 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3691 -1.7128 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0369 0.0588 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3293 -0.5283 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1069 1.3106 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2017 1.9846 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8717 -1.5685 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6537 0.0207 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0557 -1.1769 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9322 2.6610 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8856 -1.9459 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3552 -1.5695 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6829 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 6 22 1 0 + 9 23 1 0 + 10 24 1 0 + 10 25 1 0 + 11 26 1 0 +M END diff --git a/structures_3d/BVHLGVCQOALMSV-JEDNCBNOSA-N.xyz b/structures_3d/BVHLGVCQOALMSV-JEDNCBNOSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8e34172d0998e1d81d81def7f409604e3e285f2e --- /dev/null +++ b/structures_3d/BVHLGVCQOALMSV-JEDNCBNOSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C 0.401498 0.102650 -0.832672 +C 1.268039 -0.697116 0.128791 +C 2.623709 0.017969 0.121810 +N 2.375113 1.364114 0.572189 +C -0.955541 -0.553557 -0.877080 +C -1.621283 -0.586624 0.478790 +C -1.820160 0.772123 1.021801 +O -3.011655 1.144263 1.213256 +O -0.822126 1.656417 1.333213 +N -2.888995 -1.266498 0.288400 +Cl 0.682853 0.000000 0.000000 +H 0.901672 0.004093 -1.832709 +H 0.356120 1.171834 -0.608864 +H 0.903961 -0.663538 1.174266 +H 1.369078 -1.712772 -0.270122 +H 3.036856 0.058825 -0.901232 +H 3.329274 -0.528318 0.770539 +H 2.106893 1.310633 1.575015 +H 3.201694 1.984606 0.432776 +H -0.871655 -1.568542 -1.306563 +H -1.653664 0.020732 -1.535883 +H -1.055721 -1.176903 1.209958 +H -0.932231 2.660953 1.132156 +H -2.885636 -1.945870 -0.496111 +H -3.355240 -1.569476 1.147807 +H -0.682853 0.000000 0.000000 diff --git a/structures_3d/BWLUMTFWVZZZND-UHFFFAOYSA-O.pdb b/structures_3d/BWLUMTFWVZZZND-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a4194da1363b07259dfa1604371d7e4a2bbbc1d8 --- /dev/null +++ b/structures_3d/BWLUMTFWVZZZND-UHFFFAOYSA-O.pdb @@ -0,0 +1,47 @@ +HETATM 1 C1 UNL 1 -4.700 0.731 0.185 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.674 1.576 -0.234 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.342 1.214 -0.026 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.027 0.003 0.609 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.068 -0.842 1.023 1.00 0.00 C +HETATM 6 C6 UNL 1 -4.398 -0.475 0.813 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.594 -0.410 0.785 1.00 0.00 C +HETATM 8 N1 UNL 1 -0.125 -1.163 -0.412 1.00 0.00 N1+ +HETATM 9 C8 UNL 1 1.259 -1.704 -0.333 1.00 0.00 C +HETATM 10 C9 UNL 1 2.306 -0.628 -0.358 1.00 0.00 C +HETATM 11 C10 UNL 1 2.977 -0.259 0.818 1.00 0.00 C +HETATM 12 C11 UNL 1 3.923 0.767 0.799 1.00 0.00 C +HETATM 13 C12 UNL 1 4.208 1.432 -0.391 1.00 0.00 C +HETATM 14 C13 UNL 1 3.552 1.071 -1.566 1.00 0.00 C +HETATM 15 C14 UNL 1 2.605 0.047 -1.552 1.00 0.00 C +HETATM 16 H1 UNL 1 -5.738 1.018 0.028 1.00 0.00 H +HETATM 17 H2 UNL 1 -3.917 2.521 -0.716 1.00 0.00 H +HETATM 18 H3 UNL 1 -1.562 1.899 -0.356 1.00 0.00 H +HETATM 19 H4 UNL 1 -2.866 -1.787 1.524 1.00 0.00 H +HETATM 20 H5 UNL 1 -5.206 -1.125 1.144 1.00 0.00 H +HETATM 21 H6 UNL 1 0.048 0.467 0.914 1.00 0.00 H +HETATM 22 H7 UNL 1 -0.477 -1.063 1.658 1.00 0.00 H +HETATM 23 H8 UNL 1 -0.201 -0.542 -1.226 1.00 0.00 H +HETATM 24 H9 UNL 1 -0.783 -1.931 -0.586 1.00 0.00 H +HETATM 25 H10 UNL 1 1.321 -2.323 0.569 1.00 0.00 H +HETATM 26 H11 UNL 1 1.383 -2.367 -1.197 1.00 0.00 H +HETATM 27 H12 UNL 1 2.784 -0.765 1.763 1.00 0.00 H +HETATM 28 H13 UNL 1 4.448 1.046 1.711 1.00 0.00 H +HETATM 29 H14 UNL 1 4.951 2.227 -0.405 1.00 0.00 H +HETATM 30 H15 UNL 1 3.790 1.587 -2.494 1.00 0.00 H +HETATM 31 H16 UNL 1 2.122 -0.221 -2.490 1.00 0.00 H +CONECT 1 2 2 6 16 +CONECT 2 3 17 +CONECT 3 4 4 18 +CONECT 4 5 7 +CONECT 5 6 6 19 +CONECT 6 20 +CONECT 7 8 21 22 +CONECT 8 9 23 24 +CONECT 9 10 25 26 +CONECT 10 11 11 15 +CONECT 11 12 27 +CONECT 12 13 13 28 +CONECT 13 14 29 +CONECT 14 15 15 30 +CONECT 15 31 +END diff --git a/structures_3d/BWLUMTFWVZZZND-UHFFFAOYSA-O.sdf b/structures_3d/BWLUMTFWVZZZND-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..818b706e06e39bdbf4e32f3b1d4166f2529ea239 --- /dev/null +++ b/structures_3d/BWLUMTFWVZZZND-UHFFFAOYSA-O.sdf @@ -0,0 +1,69 @@ + + RDKit 3D + + 31 32 0 0 0 0 0 0 0 0999 V2000 + -4.6996 0.7314 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6735 1.5756 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3420 1.2141 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0267 0.0028 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0683 -0.8416 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3982 -0.4749 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5941 -0.4104 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1248 -1.1631 -0.4119 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2591 -1.7040 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3059 -0.6283 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9769 -0.2591 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9228 0.7667 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2077 1.4320 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5520 1.0713 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6049 0.0466 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7378 1.0184 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9167 2.5208 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5620 1.8988 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8658 -1.7865 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2059 -1.1251 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0480 0.4671 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4770 -1.0630 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2005 -0.5422 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7831 -1.9308 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3210 -2.3231 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3834 -2.3673 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7839 -0.7652 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4476 1.0464 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9512 2.2269 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7899 1.5871 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1219 -0.2214 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 6 1 1 0 + 15 10 1 0 + 1 16 1 0 + 2 17 1 0 + 3 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 + 8 24 1 0 + 9 25 1 0 + 9 26 1 0 + 11 27 1 0 + 12 28 1 0 + 13 29 1 0 + 14 30 1 0 + 15 31 1 0 +M CHG 1 8 1 +M END diff --git a/structures_3d/BWLUMTFWVZZZND-UHFFFAOYSA-O.xyz b/structures_3d/BWLUMTFWVZZZND-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b1ce5c3f56ec3fd87f83fae706000cb0093e5c16 --- /dev/null +++ b/structures_3d/BWLUMTFWVZZZND-UHFFFAOYSA-O.xyz @@ -0,0 +1,33 @@ +31 + +C -4.699611 0.731377 0.184518 +C -3.673541 1.575590 -0.233534 +C -2.341971 1.214132 -0.026170 +C -2.026724 0.002833 0.608870 +C -3.068335 -0.841613 1.022721 +C -4.398219 -0.474911 0.812642 +C -0.594141 -0.410395 0.785252 +N -0.124814 -1.163064 -0.411936 +C 1.259050 -1.704002 -0.333357 +C 2.305901 -0.628350 -0.357566 +C 2.976938 -0.259095 0.818368 +C 3.922784 0.766680 0.798960 +C 4.207722 1.431967 -0.391022 +C 3.551961 1.071349 -1.565642 +C 2.604911 0.046609 -1.552022 +H -5.737768 1.018375 0.027552 +H -3.916722 2.520776 -0.715754 +H -1.561955 1.898777 -0.356051 +H -2.865762 -1.786511 1.524018 +H -5.205892 -1.125110 1.144281 +H 0.047989 0.467116 0.914293 +H -0.477020 -1.063017 1.657588 +H -0.200544 -0.542152 -1.225821 +H -0.783059 -1.930850 -0.586407 +H 1.320970 -2.323077 0.568673 +H 1.383397 -2.367258 -1.196830 +H 2.783878 -0.765161 1.762875 +H 4.447625 1.046353 1.710833 +H 4.951191 2.226897 -0.404981 +H 3.789899 1.587104 -2.494368 +H 2.121863 -0.221371 -2.489983 diff --git a/structures_3d/BWVAOONFBYYRHY-UHFFFAOYSA-N.pdb b/structures_3d/BWVAOONFBYYRHY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..58312143d4252e58678e1c8ea65af179b9cc156f --- /dev/null +++ b/structures_3d/BWVAOONFBYYRHY-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 O1 UNL 1 3.308 0.906 0.955 1.00 0.00 O +HETATM 2 C1 UNL 1 2.910 0.195 -0.209 1.00 0.00 C +HETATM 3 C2 UNL 1 1.415 0.024 -0.242 1.00 0.00 C +HETATM 4 C3 UNL 1 0.601 0.999 -0.833 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.788 0.854 -0.839 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.387 -0.268 -0.253 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.576 -1.230 0.361 1.00 0.00 C +HETATM 8 C7 UNL 1 0.814 -1.085 0.367 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.886 -0.409 -0.233 1.00 0.00 C +HETATM 10 O2 UNL 1 -3.432 0.203 0.927 1.00 0.00 O +HETATM 11 H1 UNL 1 2.507 1.117 1.465 1.00 0.00 H +HETATM 12 H2 UNL 1 3.258 0.745 -1.090 1.00 0.00 H +HETATM 13 H3 UNL 1 3.413 -0.778 -0.213 1.00 0.00 H +HETATM 14 H4 UNL 1 1.047 1.880 -1.291 1.00 0.00 H +HETATM 15 H5 UNL 1 -1.401 1.625 -1.301 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.022 -2.098 0.842 1.00 0.00 H +HETATM 17 H7 UNL 1 1.426 -1.843 0.852 1.00 0.00 H +HETATM 18 H8 UNL 1 -3.332 0.058 -1.117 1.00 0.00 H +HETATM 19 H9 UNL 1 -3.177 -1.465 -0.241 1.00 0.00 H +HETATM 20 H10 UNL 1 -2.696 0.575 1.443 1.00 0.00 H +CONECT 1 2 11 +CONECT 2 3 12 13 +CONECT 3 4 8 8 +CONECT 4 5 5 14 +CONECT 5 6 15 +CONECT 6 7 7 9 +CONECT 7 8 16 +CONECT 8 17 +CONECT 9 10 18 19 +CONECT 10 20 +END diff --git a/structures_3d/BWVAOONFBYYRHY-UHFFFAOYSA-N.sdf b/structures_3d/BWVAOONFBYYRHY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9469c431349f2e0cb061b2d501ebca00dec84b51 --- /dev/null +++ b/structures_3d/BWVAOONFBYYRHY-UHFFFAOYSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 3.3080 0.9056 0.9554 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9096 0.1948 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4148 0.0237 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6014 0.9986 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7877 0.8538 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3874 -0.2685 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5755 -1.2300 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8136 -1.0852 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8856 -0.4094 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4318 0.2028 0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5069 1.1171 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2577 0.7447 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4127 -0.7779 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0466 1.8798 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4013 1.6246 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0222 -2.0985 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4257 -1.8432 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3323 0.0576 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1772 -1.4650 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6959 0.5745 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 8 3 2 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 4 14 1 0 + 5 15 1 0 + 7 16 1 0 + 8 17 1 0 + 9 18 1 0 + 9 19 1 0 + 10 20 1 0 +M END diff --git a/structures_3d/BWVAOONFBYYRHY-UHFFFAOYSA-N.xyz b/structures_3d/BWVAOONFBYYRHY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..122d2ea3408bf1924e98031bc77f22f5ce441de0 --- /dev/null +++ b/structures_3d/BWVAOONFBYYRHY-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +O 3.307992 0.905596 0.955394 +C 2.909605 0.194821 -0.208816 +C 1.414751 0.023707 -0.241634 +C 0.601389 0.998642 -0.832634 +C -0.787739 0.853801 -0.838515 +C -1.387409 -0.268468 -0.253498 +C -0.575541 -1.230026 0.361002 +C 0.813587 -1.085185 0.366883 +C -2.885630 -0.409438 -0.233353 +O -3.431805 0.202763 0.926904 +H 2.506891 1.117065 1.464525 +H 3.257702 0.744685 -1.089581 +H 3.412742 -0.777856 -0.213084 +H 1.046614 1.879814 -1.290992 +H -1.401308 1.624574 -1.301358 +H -1.022189 -2.098459 0.841741 +H 1.425733 -1.843223 0.852103 +H -3.332286 0.057628 -1.117444 +H -3.177238 -1.464983 -0.241070 +H -2.695859 0.574541 1.442521 diff --git a/structures_3d/BXOUPTJVBGEDIR-UHFFFAOYSA-H.pdb b/structures_3d/BXOUPTJVBGEDIR-UHFFFAOYSA-H.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f3692539cef848bde49c640782788587afb200ae --- /dev/null +++ b/structures_3d/BXOUPTJVBGEDIR-UHFFFAOYSA-H.pdb @@ -0,0 +1,163 @@ +HETATM 1 C1 UNL 1 -2.447 -3.385 1.060 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.336 -4.133 0.352 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.982 -5.413 0.817 1.00 0.00 C +HETATM 4 C4 UNL 1 0.170 -6.052 0.340 1.00 0.00 C +HETATM 5 C5 UNL 1 1.004 -5.422 -0.592 1.00 0.00 C +HETATM 6 C6 UNL 1 0.672 -4.148 -1.088 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.519 -3.548 -0.632 1.00 0.00 C +HETATM 8 O1 UNL 1 -0.899 -2.352 -1.180 1.00 0.00 O +HETATM 9 C8 UNL 1 1.561 -3.471 -2.115 1.00 0.00 C +HETATM 10 C9 UNL 1 2.929 -2.986 -1.662 1.00 0.00 C +HETATM 11 C10 UNL 1 4.069 -3.404 -2.371 1.00 0.00 C +HETATM 12 C11 UNL 1 5.337 -2.915 -2.033 1.00 0.00 C +HETATM 13 C12 UNL 1 5.498 -2.003 -0.982 1.00 0.00 C +HETATM 14 C13 UNL 1 4.382 -1.585 -0.232 1.00 0.00 C +HETATM 15 C14 UNL 1 3.107 -2.058 -0.616 1.00 0.00 C +HETATM 16 O2 UNL 1 1.989 -1.632 0.044 1.00 0.00 O +HETATM 17 C15 UNL 1 4.600 -0.811 1.054 1.00 0.00 C +HETATM 18 C16 UNL 1 4.642 0.708 1.048 1.00 0.00 C +HETATM 19 C17 UNL 1 5.876 1.349 1.276 1.00 0.00 C +HETATM 20 C18 UNL 1 5.921 2.720 1.558 1.00 0.00 C +HETATM 21 C19 UNL 1 4.752 3.486 1.570 1.00 0.00 C +HETATM 22 C20 UNL 1 3.504 2.878 1.352 1.00 0.00 C +HETATM 23 C21 UNL 1 3.475 1.500 1.050 1.00 0.00 C +HETATM 24 O3 UNL 1 2.273 0.874 0.851 1.00 0.00 O +HETATM 25 C22 UNL 1 2.252 3.650 1.733 1.00 0.00 C +HETATM 26 C23 UNL 1 1.271 4.113 0.674 1.00 0.00 C +HETATM 27 C24 UNL 1 -0.134 4.100 0.897 1.00 0.00 C +HETATM 28 C25 UNL 1 -1.042 4.658 -0.020 1.00 0.00 C +HETATM 29 C26 UNL 1 -0.523 5.269 -1.175 1.00 0.00 C +HETATM 30 C27 UNL 1 0.855 5.340 -1.394 1.00 0.00 C +HETATM 31 C28 UNL 1 1.752 4.760 -0.485 1.00 0.00 C +HETATM 32 S1 UNL 1 1.455 6.393 -2.755 1.00 0.00 S +HETATM 33 O4 UNL 1 0.444 7.454 -2.833 1.00 0.00 O +HETATM 34 O5 UNL 1 2.759 6.856 -2.284 1.00 0.00 O +HETATM 35 O6 UNL 1 1.484 5.486 -3.896 1.00 0.00 O1- +HETATM 36 C29 UNL 1 -2.515 4.864 0.286 1.00 0.00 C +HETATM 37 C30 UNL 1 -3.479 3.723 0.557 1.00 0.00 C +HETATM 38 C31 UNL 1 -3.579 2.561 -0.221 1.00 0.00 C +HETATM 39 C32 UNL 1 -4.664 1.660 -0.110 1.00 0.00 C +HETATM 40 C33 UNL 1 -5.644 1.910 0.869 1.00 0.00 C +HETATM 41 C34 UNL 1 -5.544 3.043 1.684 1.00 0.00 C +HETATM 42 C35 UNL 1 -4.484 3.943 1.521 1.00 0.00 C +HETATM 43 S2 UNL 1 -6.892 3.476 2.830 1.00 0.00 S +HETATM 44 O7 UNL 1 -8.083 2.895 2.213 1.00 0.00 O +HETATM 45 O8 UNL 1 -6.883 4.941 2.837 1.00 0.00 O +HETATM 46 O9 UNL 1 -6.472 2.860 4.085 1.00 0.00 O1- +HETATM 47 C36 UNL 1 -4.885 0.562 -1.139 1.00 0.00 C +HETATM 48 C37 UNL 1 -4.802 -0.883 -0.698 1.00 0.00 C +HETATM 49 C38 UNL 1 -3.646 -1.440 -0.122 1.00 0.00 C +HETATM 50 C39 UNL 1 -3.584 -2.804 0.243 1.00 0.00 C +HETATM 51 C40 UNL 1 -4.673 -3.637 -0.083 1.00 0.00 C +HETATM 52 C41 UNL 1 -5.806 -3.104 -0.708 1.00 0.00 C +HETATM 53 C42 UNL 1 -5.883 -1.737 -0.988 1.00 0.00 C +HETATM 54 S3 UNL 1 -7.202 -4.195 -1.133 1.00 0.00 S +HETATM 55 O10 UNL 1 -8.338 -3.283 -1.272 1.00 0.00 O +HETATM 56 O11 UNL 1 -7.290 -5.098 0.013 1.00 0.00 O +HETATM 57 O12 UNL 1 -6.756 -4.805 -2.385 1.00 0.00 O1- +HETATM 58 O13 UNL 1 -2.558 -0.615 0.021 1.00 0.00 O +HETATM 59 O14 UNL 1 -2.607 2.306 -1.147 1.00 0.00 O +HETATM 60 O15 UNL 1 -0.681 3.615 2.056 1.00 0.00 O +HETATM 61 S4 UNL 1 7.492 3.481 2.076 1.00 0.00 S +HETATM 62 O16 UNL 1 8.500 2.786 1.282 1.00 0.00 O +HETATM 63 O17 UNL 1 7.327 4.898 1.755 1.00 0.00 O +HETATM 64 O18 UNL 1 7.525 3.187 3.511 1.00 0.00 O1- +HETATM 65 S5 UNL 1 6.789 -3.471 -2.977 1.00 0.00 S +HETATM 66 O19 UNL 1 7.681 -2.315 -2.964 1.00 0.00 O +HETATM 67 O20 UNL 1 6.244 -3.803 -4.295 1.00 0.00 O +HETATM 68 O21 UNL 1 7.258 -4.618 -2.202 1.00 0.00 O1- +HETATM 69 S6 UNL 1 0.545 -7.730 0.937 1.00 0.00 S +HETATM 70 O22 UNL 1 -0.766 -8.379 0.962 1.00 0.00 O +HETATM 71 O23 UNL 1 1.460 -8.273 -0.064 1.00 0.00 O +HETATM 72 O24 UNL 1 1.130 -7.485 2.253 1.00 0.00 O1- +HETATM 73 H1 UNL 1 -1.983 -2.593 1.662 1.00 0.00 H +HETATM 74 H2 UNL 1 -2.904 -4.041 1.815 1.00 0.00 H +HETATM 75 H3 UNL 1 -1.576 -5.920 1.574 1.00 0.00 H +HETATM 76 H4 UNL 1 1.905 -5.929 -0.928 1.00 0.00 H +HETATM 77 H5 UNL 1 -1.719 -2.555 -1.672 1.00 0.00 H +HETATM 78 H6 UNL 1 1.679 -4.188 -2.939 1.00 0.00 H +HETATM 79 H7 UNL 1 1.049 -2.616 -2.575 1.00 0.00 H +HETATM 80 H8 UNL 1 3.986 -4.110 -3.193 1.00 0.00 H +HETATM 81 H9 UNL 1 6.499 -1.663 -0.730 1.00 0.00 H +HETATM 82 H10 UNL 1 2.179 -0.758 0.437 1.00 0.00 H +HETATM 83 H11 UNL 1 5.536 -1.182 1.497 1.00 0.00 H +HETATM 84 H12 UNL 1 3.855 -1.128 1.799 1.00 0.00 H +HETATM 85 H13 UNL 1 6.802 0.779 1.313 1.00 0.00 H +HETATM 86 H14 UNL 1 4.821 4.535 1.846 1.00 0.00 H +HETATM 87 H15 UNL 1 1.684 1.516 0.405 1.00 0.00 H +HETATM 88 H16 UNL 1 1.747 3.010 2.466 1.00 0.00 H +HETATM 89 H17 UNL 1 2.541 4.546 2.299 1.00 0.00 H +HETATM 90 H18 UNL 1 -1.187 5.759 -1.884 1.00 0.00 H +HETATM 91 H19 UNL 1 2.821 4.867 -0.662 1.00 0.00 H +HETATM 92 H20 UNL 1 -2.536 5.560 1.137 1.00 0.00 H +HETATM 93 H21 UNL 1 -2.969 5.431 -0.539 1.00 0.00 H +HETATM 94 H22 UNL 1 -6.509 1.258 0.969 1.00 0.00 H +HETATM 95 H23 UNL 1 -4.478 4.852 2.121 1.00 0.00 H +HETATM 96 H24 UNL 1 -4.197 0.678 -1.986 1.00 0.00 H +HETATM 97 H25 UNL 1 -5.875 0.750 -1.579 1.00 0.00 H +HETATM 98 H26 UNL 1 -4.657 -4.698 0.159 1.00 0.00 H +HETATM 99 H27 UNL 1 -6.783 -1.352 -1.460 1.00 0.00 H +HETATM 100 H28 UNL 1 -1.743 -1.161 0.030 1.00 0.00 H +HETATM 101 H29 UNL 1 -2.338 1.381 -0.970 1.00 0.00 H +HETATM 102 H30 UNL 1 -0.033 3.657 2.773 1.00 0.00 H +CONECT 1 2 50 73 74 +CONECT 2 3 7 7 +CONECT 3 4 4 75 +CONECT 4 5 69 +CONECT 5 6 6 76 +CONECT 6 7 9 +CONECT 7 8 +CONECT 8 77 +CONECT 9 10 78 79 +CONECT 10 11 11 15 +CONECT 11 12 80 +CONECT 12 13 13 65 +CONECT 13 14 81 +CONECT 14 15 15 17 +CONECT 15 16 +CONECT 16 82 +CONECT 17 18 83 84 +CONECT 18 19 19 23 +CONECT 19 20 85 +CONECT 20 21 21 61 +CONECT 21 22 86 +CONECT 22 23 23 25 +CONECT 23 24 +CONECT 24 87 +CONECT 25 26 88 89 +CONECT 26 27 31 31 +CONECT 27 28 28 60 +CONECT 28 29 36 +CONECT 29 30 30 90 +CONECT 30 31 32 +CONECT 31 91 +CONECT 32 33 33 34 34 +CONECT 32 35 +CONECT 36 37 92 93 +CONECT 37 38 38 42 +CONECT 38 39 59 +CONECT 39 40 40 47 +CONECT 40 41 94 +CONECT 41 42 42 43 +CONECT 42 95 +CONECT 43 44 44 45 45 +CONECT 43 46 +CONECT 47 48 96 97 +CONECT 48 49 49 53 +CONECT 49 50 58 +CONECT 50 51 51 +CONECT 51 52 98 +CONECT 52 53 53 54 +CONECT 53 99 +CONECT 54 55 55 56 56 +CONECT 54 57 +CONECT 58 100 +CONECT 59 101 +CONECT 60 102 +CONECT 61 62 62 63 63 +CONECT 61 64 +CONECT 65 66 66 67 67 +CONECT 65 68 +CONECT 69 70 70 71 71 +CONECT 69 72 +END diff --git a/structures_3d/BXOUPTJVBGEDIR-UHFFFAOYSA-H.sdf b/structures_3d/BXOUPTJVBGEDIR-UHFFFAOYSA-H.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8912df3287d17e50bfe9be3b008bd2c13eb75da9 --- /dev/null +++ b/structures_3d/BXOUPTJVBGEDIR-UHFFFAOYSA-H.sdf @@ -0,0 +1,216 @@ + + RDKit 3D + +102108 0 0 0 0 0 0 0 0999 V2000 + -2.4471 -3.3850 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3355 -4.1335 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9819 -5.4127 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1702 -6.0520 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0042 -5.4223 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6717 -4.1480 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5193 -3.5484 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8985 -2.3518 -1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5606 -3.4707 -2.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9291 -2.9856 -1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0693 -3.4036 -2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3370 -2.9150 -2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4975 -2.0026 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3816 -1.5845 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1066 -2.0583 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9887 -1.6323 0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5998 -0.8113 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6420 0.7077 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8757 1.3495 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9215 2.7203 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7523 3.4864 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5035 2.8778 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4749 1.4999 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2725 0.8742 0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2518 3.6496 1.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2707 4.1129 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1337 4.0997 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0424 4.6579 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5233 5.2688 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8549 5.3396 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7517 4.7601 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4550 6.3933 -2.7554 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4440 7.4537 -2.8332 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7588 6.8558 -2.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4836 5.4856 -3.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5153 4.8644 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4792 3.7228 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5791 2.5613 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6644 1.6602 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6436 1.9096 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5436 3.0433 1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4836 3.9432 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8917 3.4764 2.8304 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0825 2.8948 2.2135 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8833 4.9411 2.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4725 2.8597 4.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8854 0.5623 -1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8015 -0.8830 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6458 -1.4397 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5836 -2.8045 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6735 -3.6367 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8061 -3.1037 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8826 -1.7367 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2020 -4.1946 -1.1328 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3379 -3.2830 -1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2895 -5.0981 0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7561 -4.8053 -2.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5578 -0.6147 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6072 2.3064 -1.1475 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6812 3.6149 2.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4921 3.4814 2.0764 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5003 2.7861 1.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3270 4.8975 1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5252 3.1867 3.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7887 -3.4713 -2.9768 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6809 -2.3146 -2.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2442 -3.8027 -4.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2579 -4.6175 -2.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5450 -7.7296 0.9373 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7660 -8.3789 0.9616 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4602 -8.2733 -0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1301 -7.4853 2.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9827 -2.5929 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9041 -4.0405 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5758 -5.9201 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9049 -5.9295 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7187 -2.5554 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6793 -4.1876 -2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0487 -2.6162 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9855 -4.1104 -3.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4994 -1.6631 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1791 -0.7579 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5360 -1.1820 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8550 -1.1277 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8019 0.7793 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8207 4.5355 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6838 1.5159 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7472 3.0096 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5410 4.5463 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1871 5.7590 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8209 4.8666 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5360 5.5597 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9688 5.4315 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5091 1.2583 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4782 4.8525 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1974 0.6778 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8749 0.7498 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6568 -4.6978 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7829 -1.3519 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7433 -1.1606 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3381 1.3812 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0334 3.6569 2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 22 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 30 32 1 0 + 32 33 2 0 + 32 34 2 0 + 32 35 1 0 + 28 36 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 41 43 1 0 + 43 44 2 0 + 43 45 2 0 + 43 46 1 0 + 39 47 1 0 + 47 48 1 0 + 48 49 2 0 + 49 50 1 0 + 50 51 2 0 + 51 52 1 0 + 52 53 2 0 + 52 54 1 0 + 54 55 2 0 + 54 56 2 0 + 54 57 1 0 + 49 58 1 0 + 38 59 1 0 + 27 60 1 0 + 20 61 1 0 + 61 62 2 0 + 61 63 2 0 + 61 64 1 0 + 12 65 1 0 + 65 66 2 0 + 65 67 2 0 + 65 68 1 0 + 4 69 1 0 + 69 70 2 0 + 69 71 2 0 + 69 72 1 0 + 50 1 1 0 + 7 2 2 0 + 15 10 1 0 + 23 18 1 0 + 31 26 2 0 + 42 37 1 0 + 53 48 1 0 + 1 73 1 0 + 1 74 1 0 + 3 75 1 0 + 5 76 1 0 + 8 77 1 0 + 9 78 1 0 + 9 79 1 0 + 11 80 1 0 + 13 81 1 0 + 16 82 1 0 + 17 83 1 0 + 17 84 1 0 + 19 85 1 0 + 21 86 1 0 + 24 87 1 0 + 25 88 1 0 + 25 89 1 0 + 29 90 1 0 + 31 91 1 0 + 36 92 1 0 + 36 93 1 0 + 40 94 1 0 + 42 95 1 0 + 47 96 1 0 + 47 97 1 0 + 51 98 1 0 + 53 99 1 0 + 58100 1 0 + 59101 1 0 + 60102 1 0 +M CHG 6 35 -1 46 -1 57 -1 64 -1 68 -1 72 -1 +M END diff --git a/structures_3d/BXOUPTJVBGEDIR-UHFFFAOYSA-H.xyz b/structures_3d/BXOUPTJVBGEDIR-UHFFFAOYSA-H.xyz new file mode 100644 index 0000000000000000000000000000000000000000..80a18188e7fba74a66f9225f328ea280f4abfa7a --- /dev/null +++ b/structures_3d/BXOUPTJVBGEDIR-UHFFFAOYSA-H.xyz @@ -0,0 +1,104 @@ +102 + +C -2.447059 -3.384954 1.059888 +C -1.335520 -4.133457 0.352184 +C -0.981913 -5.412739 0.816509 +C 0.170184 -6.051983 0.339997 +C 1.004160 -5.422328 -0.591563 +C 0.671676 -4.148034 -1.087870 +C -0.519268 -3.548401 -0.632136 +O -0.898525 -2.351830 -1.179912 +C 1.560588 -3.470734 -2.115466 +C 2.929063 -2.985567 -1.662370 +C 4.069308 -3.403645 -2.371143 +C 5.336977 -2.914968 -2.033044 +C 5.497538 -2.002616 -0.981906 +C 4.381594 -1.584534 -0.231838 +C 3.106627 -2.058319 -0.615932 +O 1.988657 -1.632301 0.044276 +C 4.599792 -0.811333 1.053951 +C 4.641999 0.707683 1.047732 +C 5.875662 1.349473 1.275864 +C 5.921497 2.720296 1.557519 +C 4.752280 3.486381 1.569821 +C 3.503537 2.877846 1.352149 +C 3.474913 1.499879 1.050105 +O 2.272525 0.874246 0.850688 +C 2.251753 3.649570 1.732562 +C 1.270718 4.112850 0.673749 +C -0.133661 4.099695 0.897382 +C -1.042360 4.657941 -0.019765 +C -0.523293 5.268838 -1.175207 +C 0.854871 5.339586 -1.393724 +C 1.751657 4.760096 -0.485096 +S 1.455000 6.393307 -2.755376 +O 0.444025 7.453693 -2.833245 +O 2.758791 6.855817 -2.284139 +O 1.483603 5.485556 -3.895966 +C -2.515306 4.864381 0.286249 +C -3.479192 3.722809 0.556569 +C -3.579142 2.561279 -0.221320 +C -4.664350 1.660245 -0.110212 +C -5.643583 1.909578 0.868889 +C -5.543563 3.043291 1.684261 +C -4.483643 3.943249 1.520682 +S -6.891722 3.476394 2.830357 +O -8.082517 2.894785 2.213463 +O -6.883258 4.941073 2.836624 +O -6.472451 2.859734 4.085473 +C -4.885377 0.562341 -1.139128 +C -4.801532 -0.882988 -0.697523 +C -3.645835 -1.439715 -0.122008 +C -3.583605 -2.804476 0.242625 +C -4.673480 -3.636653 -0.083153 +C -5.806096 -3.103691 -0.707884 +C -5.882627 -1.736742 -0.988100 +S -7.202039 -4.194584 -1.132757 +O -8.337928 -3.283026 -1.272455 +O -7.289530 -5.098140 0.013250 +O -6.756128 -4.805285 -2.384735 +O -2.557760 -0.614719 0.021171 +O -2.607170 2.306445 -1.147471 +O -0.681158 3.614867 2.056264 +S 7.492058 3.481449 2.076425 +O 8.500268 2.786106 1.282193 +O 7.327003 4.897546 1.755356 +O 7.525168 3.186722 3.510915 +S 6.788664 -3.471284 -2.976769 +O 7.680859 -2.314558 -2.963712 +O 6.244219 -3.802720 -4.295266 +O 7.257949 -4.617529 -2.201962 +S 0.545044 -7.729640 0.937304 +O -0.766050 -8.378920 0.961557 +O 1.460174 -8.273340 -0.063681 +O 1.130144 -7.485342 2.253282 +H -1.982665 -2.592900 1.661921 +H -2.904076 -4.040514 1.815406 +H -1.575826 -5.920077 1.573926 +H 1.904912 -5.929482 -0.927701 +H -1.718744 -2.555357 -1.672193 +H 1.679311 -4.187611 -2.938707 +H 1.048685 -2.616178 -2.574992 +H 3.985501 -4.110437 -3.193122 +H 6.499363 -1.663135 -0.729800 +H 2.179109 -0.757857 0.436788 +H 5.535968 -1.181990 1.496594 +H 3.854978 -1.127707 1.798547 +H 6.801896 0.779260 1.313394 +H 4.820699 4.535458 1.845562 +H 1.683802 1.515866 0.405244 +H 1.747230 3.009624 2.466438 +H 2.541026 4.546300 2.298884 +H -1.187073 5.758979 -1.883829 +H 2.820939 4.866561 -0.662012 +H -2.536045 5.559706 1.137043 +H -2.968794 5.431486 -0.538925 +H -6.509128 1.258271 0.969325 +H -4.478179 4.852480 2.121363 +H -4.197370 0.677753 -1.986317 +H -5.874884 0.749804 -1.578892 +H -4.656766 -4.697818 0.159032 +H -6.782899 -1.351931 -1.459825 +H -1.743323 -1.160558 0.029861 +H -2.338127 1.381162 -0.969613 +H -0.033423 3.656892 2.773148 diff --git a/structures_3d/BXYRAPNURYRQSP-UHFFFAOYSA-N.pdb b/structures_3d/BXYRAPNURYRQSP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..765928634abfe26b7d778bd79140bc3ae2515949 --- /dev/null +++ b/structures_3d/BXYRAPNURYRQSP-UHFFFAOYSA-N.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 -3.410 -1.113 -0.318 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.048 0.117 -0.247 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.264 1.246 -0.098 1.00 0.00 C +HETATM 4 N1 UNL 1 -1.916 1.221 -0.020 1.00 0.00 N +HETATM 5 C4 UNL 1 -1.291 0.017 -0.101 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.018 -1.167 -0.243 1.00 0.00 C +HETATM 7 C6 UNL 1 0.185 0.050 -0.015 1.00 0.00 C +HETATM 8 C7 UNL 1 0.842 1.067 0.700 1.00 0.00 C +HETATM 9 C8 UNL 1 2.239 1.111 0.799 1.00 0.00 C +HETATM 10 C9 UNL 1 3.025 0.118 0.220 1.00 0.00 C +HETATM 11 C10 UNL 1 2.395 -0.857 -0.552 1.00 0.00 C +HETATM 12 C11 UNL 1 0.998 -0.903 -0.654 1.00 0.00 C +HETATM 13 N2 UNL 1 4.420 0.227 0.222 1.00 0.00 N +HETATM 14 H1 UNL 1 -3.987 -2.027 -0.426 1.00 0.00 H +HETATM 15 H2 UNL 1 -5.128 0.194 -0.303 1.00 0.00 H +HETATM 16 H3 UNL 1 -3.712 2.234 -0.035 1.00 0.00 H +HETATM 17 H4 UNL 1 -1.522 -2.130 -0.279 1.00 0.00 H +HETATM 18 H5 UNL 1 0.259 1.850 1.182 1.00 0.00 H +HETATM 19 H6 UNL 1 2.700 1.935 1.337 1.00 0.00 H +HETATM 20 H7 UNL 1 2.986 -1.593 -1.091 1.00 0.00 H +HETATM 21 H8 UNL 1 0.557 -1.682 -1.271 1.00 0.00 H +HETATM 22 H9 UNL 1 4.788 0.740 1.016 1.00 0.00 H +HETATM 23 H10 UNL 1 4.902 -0.653 0.073 1.00 0.00 H +CONECT 1 2 2 6 14 +CONECT 2 3 15 +CONECT 3 4 4 16 +CONECT 4 5 +CONECT 5 6 6 7 +CONECT 6 17 +CONECT 7 8 12 12 +CONECT 8 9 9 18 +CONECT 9 10 19 +CONECT 10 11 11 13 +CONECT 11 12 20 +CONECT 12 21 +CONECT 13 22 23 +END diff --git a/structures_3d/BXYRAPNURYRQSP-UHFFFAOYSA-N.sdf b/structures_3d/BXYRAPNURYRQSP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..253ea6df1ea7ce91c069244e458956d978cb4331 --- /dev/null +++ b/structures_3d/BXYRAPNURYRQSP-UHFFFAOYSA-N.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -3.4098 -1.1131 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0481 0.1166 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2645 1.2457 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9157 1.2212 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2914 0.0167 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0185 -1.1667 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1852 0.0496 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8419 1.0668 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2387 1.1109 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0254 0.1177 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3955 -0.8573 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9977 -0.9028 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4198 0.2272 0.2216 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9874 -2.0266 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1278 0.1940 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7116 2.2335 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5218 -2.1302 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2590 1.8504 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7001 1.9346 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9864 -1.5930 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5574 -1.6818 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7880 0.7402 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9015 -0.6535 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 10 13 1 0 + 6 1 1 0 + 12 7 2 0 + 1 14 1 0 + 2 15 1 0 + 3 16 1 0 + 6 17 1 0 + 8 18 1 0 + 9 19 1 0 + 11 20 1 0 + 12 21 1 0 + 13 22 1 0 + 13 23 1 0 +M END diff --git a/structures_3d/BXYRAPNURYRQSP-UHFFFAOYSA-N.xyz b/structures_3d/BXYRAPNURYRQSP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..71fe7b9de6b4e05c0def9e9ce4a2b2d0dbe19047 --- /dev/null +++ b/structures_3d/BXYRAPNURYRQSP-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C -3.409820 -1.113123 -0.317697 +C -4.048090 0.116642 -0.247266 +C -3.264474 1.245670 -0.098488 +N -1.915703 1.221162 -0.020395 +C -1.291443 0.016684 -0.101043 +C -2.018468 -1.166733 -0.242882 +C 0.185190 0.049577 -0.014684 +C 0.841929 1.066783 0.699614 +C 2.238682 1.110897 0.799123 +C 3.025356 0.117693 0.219603 +C 2.395457 -0.857288 -0.552214 +C 0.997696 -0.902816 -0.653542 +N 4.419825 0.227201 0.221626 +H -3.987399 -2.026594 -0.426222 +H -5.127767 0.194031 -0.302854 +H -3.711628 2.233505 -0.035301 +H -1.521786 -2.130246 -0.279139 +H 0.258993 1.850393 1.181715 +H 2.700122 1.934604 1.336739 +H 2.986400 -1.592982 -1.091205 +H 0.557372 -1.681777 -1.271110 +H 4.788041 0.740203 1.016425 +H 4.901515 -0.653488 0.073128 diff --git a/structures_3d/BXZFCPVEMVIIHD-UHFFFAOYSA-N.pdb b/structures_3d/BXZFCPVEMVIIHD-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a18ed5ef6ac720ff98df70a0444dba14e5df69ff --- /dev/null +++ b/structures_3d/BXZFCPVEMVIIHD-UHFFFAOYSA-N.pdb @@ -0,0 +1,135 @@ +HETATM 1 O1 UNL 1 0.227 3.138 2.185 1.00 0.00 O +HETATM 2 C1 UNL 1 1.185 3.472 1.352 1.00 0.00 C +HETATM 3 N1 UNL 1 2.300 2.646 1.400 1.00 0.00 N +HETATM 4 C2 UNL 1 2.353 1.470 2.285 1.00 0.00 C +HETATM 5 C3 UNL 1 1.207 0.553 1.808 1.00 0.00 C +HETATM 6 N2 UNL 1 1.334 0.230 0.444 1.00 0.00 N +HETATM 7 C4 UNL 1 1.501 -1.128 0.075 1.00 0.00 C +HETATM 8 C5 UNL 1 2.972 -1.463 0.057 1.00 0.00 C +HETATM 9 C6 UNL 1 3.656 -1.962 1.114 1.00 0.00 C +HETATM 10 C7 UNL 1 3.046 -2.364 2.283 1.00 0.00 C +HETATM 11 C8 UNL 1 3.714 -2.900 3.353 1.00 0.00 C +HETATM 12 C9 UNL 1 5.079 -3.071 3.310 1.00 0.00 C +HETATM 13 C10 UNL 1 5.725 -2.685 2.160 1.00 0.00 C +HETATM 14 C11 UNL 1 5.044 -2.146 1.089 1.00 0.00 C +HETATM 15 C12 UNL 1 5.785 -1.829 -0.024 1.00 0.00 C +HETATM 16 C13 UNL 1 5.101 -1.324 -1.109 1.00 0.00 C +HETATM 17 C14 UNL 1 3.725 -1.141 -1.080 1.00 0.00 C +HETATM 18 C15 UNL 1 3.159 -0.630 -2.224 1.00 0.00 C +HETATM 19 C16 UNL 1 3.923 -0.311 -3.354 1.00 0.00 C +HETATM 20 C17 UNL 1 5.285 -0.501 -3.357 1.00 0.00 C +HETATM 21 C18 UNL 1 5.866 -1.012 -2.221 1.00 0.00 C +HETATM 22 CU1 UNL 1 0.053 1.120 -0.563 1.00 0.00 CU +HETATM 23 N3 UNL 1 0.819 2.284 -1.745 1.00 0.00 N +HETATM 24 C19 UNL 1 0.114 3.627 -1.741 1.00 0.00 C +HETATM 25 C20 UNL 1 0.786 4.612 -0.907 1.00 0.00 C +HETATM 26 C21 UNL 1 0.894 4.620 0.537 1.00 0.00 C +HETATM 27 C22 UNL 1 -1.186 3.096 -1.332 1.00 0.00 C +HETATM 28 O2 UNL 1 -1.385 2.666 -0.135 1.00 0.00 O +HETATM 29 N4 UNL 1 -2.335 2.950 -2.159 1.00 0.00 N +HETATM 30 C23 UNL 1 -3.321 2.148 -1.373 1.00 0.00 C +HETATM 31 C24 UNL 1 -2.637 0.804 -1.360 1.00 0.00 C +HETATM 32 N5 UNL 1 -1.475 0.260 -0.980 1.00 0.00 N +HETATM 33 C25 UNL 1 -1.626 -0.873 -0.007 1.00 0.00 C +HETATM 34 C26 UNL 1 -3.019 -1.251 0.192 1.00 0.00 C +HETATM 35 C27 UNL 1 -3.716 -2.086 -0.694 1.00 0.00 C +HETATM 36 C28 UNL 1 -3.096 -2.596 -1.811 1.00 0.00 C +HETATM 37 C29 UNL 1 -3.753 -3.419 -2.699 1.00 0.00 C +HETATM 38 C30 UNL 1 -5.079 -3.761 -2.487 1.00 0.00 C +HETATM 39 C31 UNL 1 -5.721 -3.262 -1.374 1.00 0.00 C +HETATM 40 C32 UNL 1 -5.032 -2.431 -0.492 1.00 0.00 C +HETATM 41 C33 UNL 1 -5.750 -1.980 0.595 1.00 0.00 C +HETATM 42 C34 UNL 1 -5.081 -1.158 1.479 1.00 0.00 C +HETATM 43 C35 UNL 1 -3.783 -0.812 1.286 1.00 0.00 C +HETATM 44 C36 UNL 1 -3.201 0.022 2.236 1.00 0.00 C +HETATM 45 C37 UNL 1 -3.916 0.481 3.334 1.00 0.00 C +HETATM 46 C38 UNL 1 -5.233 0.114 3.506 1.00 0.00 C +HETATM 47 C39 UNL 1 -5.809 -0.710 2.569 1.00 0.00 C +HETATM 48 H1 UNL 1 3.111 2.888 0.781 1.00 0.00 H +HETATM 49 H2 UNL 1 2.075 1.813 3.282 1.00 0.00 H +HETATM 50 H3 UNL 1 3.293 0.923 2.189 1.00 0.00 H +HETATM 51 H4 UNL 1 0.229 1.112 1.926 1.00 0.00 H +HETATM 52 H5 UNL 1 1.166 -0.267 2.541 1.00 0.00 H +HETATM 53 H6 UNL 1 2.274 0.714 0.154 1.00 0.00 H +HETATM 54 H7 UNL 1 1.121 -1.362 -0.948 1.00 0.00 H +HETATM 55 H8 UNL 1 0.964 -1.744 0.837 1.00 0.00 H +HETATM 56 H9 UNL 1 1.978 -2.289 2.365 1.00 0.00 H +HETATM 57 H10 UNL 1 3.182 -3.197 4.246 1.00 0.00 H +HETATM 58 H11 UNL 1 5.610 -3.492 4.151 1.00 0.00 H +HETATM 59 H12 UNL 1 6.800 -2.817 2.119 1.00 0.00 H +HETATM 60 H13 UNL 1 6.850 -1.976 -0.028 1.00 0.00 H +HETATM 61 H14 UNL 1 2.117 -0.452 -2.312 1.00 0.00 H +HETATM 62 H15 UNL 1 3.467 0.089 -4.245 1.00 0.00 H +HETATM 63 H16 UNL 1 5.930 -0.277 -4.193 1.00 0.00 H +HETATM 64 H17 UNL 1 6.957 -1.174 -2.198 1.00 0.00 H +HETATM 65 H18 UNL 1 1.777 2.560 -1.471 1.00 0.00 H +HETATM 66 H19 UNL 1 0.842 1.899 -2.690 1.00 0.00 H +HETATM 67 H20 UNL 1 0.122 3.916 -2.797 1.00 0.00 H +HETATM 68 H21 UNL 1 1.843 4.716 -1.399 1.00 0.00 H +HETATM 69 H22 UNL 1 0.412 5.674 -1.184 1.00 0.00 H +HETATM 70 H23 UNL 1 -0.015 5.202 0.934 1.00 0.00 H +HETATM 71 H24 UNL 1 1.718 5.385 0.817 1.00 0.00 H +HETATM 72 H25 UNL 1 -2.471 3.307 -3.089 1.00 0.00 H +HETATM 73 H26 UNL 1 -3.482 2.646 -0.449 1.00 0.00 H +HETATM 74 H27 UNL 1 -4.218 2.148 -2.017 1.00 0.00 H +HETATM 75 H28 UNL 1 -3.540 0.184 -0.910 1.00 0.00 H +HETATM 76 H29 UNL 1 -2.833 0.379 -2.468 1.00 0.00 H +HETATM 77 H30 UNL 1 -1.091 -0.279 -1.900 1.00 0.00 H +HETATM 78 H31 UNL 1 -1.076 -0.544 0.865 1.00 0.00 H +HETATM 79 H32 UNL 1 -1.067 -1.758 -0.397 1.00 0.00 H +HETATM 80 H33 UNL 1 -2.064 -2.376 -2.030 1.00 0.00 H +HETATM 81 H34 UNL 1 -3.260 -3.816 -3.574 1.00 0.00 H +HETATM 82 H35 UNL 1 -5.567 -4.410 -3.202 1.00 0.00 H +HETATM 83 H36 UNL 1 -6.754 -3.517 -1.191 1.00 0.00 H +HETATM 84 H37 UNL 1 -6.769 -2.247 0.753 1.00 0.00 H +HETATM 85 H38 UNL 1 -2.178 0.358 2.174 1.00 0.00 H +HETATM 86 H39 UNL 1 -3.480 1.126 4.078 1.00 0.00 H +HETATM 87 H40 UNL 1 -5.815 0.460 4.359 1.00 0.00 H +HETATM 88 H41 UNL 1 -6.857 -1.007 2.699 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 26 +CONECT 3 4 48 +CONECT 4 5 49 50 +CONECT 5 6 51 52 +CONECT 6 7 22 53 +CONECT 7 8 54 55 +CONECT 8 9 17 17 +CONECT 9 10 10 14 +CONECT 10 11 56 +CONECT 11 12 12 57 +CONECT 12 13 58 +CONECT 13 14 14 59 +CONECT 14 15 +CONECT 15 16 16 60 +CONECT 16 17 21 +CONECT 17 18 +CONECT 18 19 19 61 +CONECT 19 20 62 +CONECT 20 21 21 63 +CONECT 21 64 +CONECT 22 23 32 +CONECT 23 24 65 66 +CONECT 24 25 27 67 +CONECT 25 26 68 69 +CONECT 26 70 71 +CONECT 27 28 28 29 +CONECT 29 30 72 +CONECT 30 31 73 74 +CONECT 31 32 75 76 +CONECT 32 33 77 +CONECT 33 34 78 79 +CONECT 34 35 43 43 +CONECT 35 36 36 40 +CONECT 36 37 80 +CONECT 37 38 38 81 +CONECT 38 39 82 +CONECT 39 40 40 83 +CONECT 40 41 +CONECT 41 42 42 84 +CONECT 42 43 47 +CONECT 43 44 +CONECT 44 45 45 85 +CONECT 45 46 86 +CONECT 46 47 47 87 +CONECT 47 88 +END diff --git a/structures_3d/BXZFCPVEMVIIHD-UHFFFAOYSA-N.sdf b/structures_3d/BXZFCPVEMVIIHD-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8f3daee56bb61480bb44d13083250e23a4507f52 --- /dev/null +++ b/structures_3d/BXZFCPVEMVIIHD-UHFFFAOYSA-N.sdf @@ -0,0 +1,195 @@ + + RDKit 3D + + 0 0 0 0 0 0 0 0 0 0999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 88 95 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 0.227330 3.137805 2.185373 0 +M V30 2 C 1.185268 3.471837 1.352147 0 +M V30 3 N 2.300242 2.645721 1.400200 0 +M V30 4 C 2.353105 1.470315 2.285481 0 +M V30 5 C 1.206520 0.553215 1.807980 0 +M V30 6 N 1.334340 0.229671 0.444284 0 +M V30 7 C 1.501408 -1.128453 0.075009 0 +M V30 8 C 2.971878 -1.463316 0.056887 0 +M V30 9 C 3.655978 -1.962224 1.113723 0 +M V30 10 C 3.045907 -2.363934 2.283110 0 +M V30 11 C 3.713806 -2.899872 3.353300 0 +M V30 12 C 5.078648 -3.071263 3.310189 0 +M V30 13 C 5.724985 -2.685012 2.160414 0 +M V30 14 C 5.043981 -2.146386 1.088632 0 +M V30 15 C 5.785361 -1.829193 -0.024291 0 +M V30 16 C 5.101170 -1.324201 -1.108847 0 +M V30 17 C 3.724706 -1.141181 -1.080098 0 +M V30 18 C 3.158607 -0.630061 -2.223824 0 +M V30 19 C 3.922691 -0.310980 -3.353981 0 +M V30 20 C 5.284876 -0.501254 -3.357451 0 +M V30 21 C 5.866497 -1.011985 -2.221033 0 +M V30 22 Cu 0.053281 1.120402 -0.562901 0 VAL=3 +M V30 23 N 0.819171 2.283801 -1.744654 0 +M V30 24 C 0.113628 3.627238 -1.740611 0 CFG=2 +M V30 25 C 0.785743 4.611952 -0.906644 0 +M V30 26 C 0.893752 4.619796 0.537489 0 +M V30 27 C -1.185774 3.096070 -1.331539 0 +M V30 28 O -1.384698 2.665772 -0.134918 0 +M V30 29 N -2.334595 2.949984 -2.158789 0 +M V30 30 C -3.321388 2.147829 -1.373192 0 +M V30 31 C -2.636947 0.803929 -1.359719 0 +M V30 32 N -1.474694 0.260156 -0.979556 0 +M V30 33 C -1.625613 -0.872818 -0.006917 0 +M V30 34 C -3.019033 -1.251086 0.192202 0 +M V30 35 C -3.716018 -2.086144 -0.694432 0 +M V30 36 C -3.096021 -2.596167 -1.810845 0 +M V30 37 C -3.752993 -3.419164 -2.698608 0 +M V30 38 C -5.079033 -3.761382 -2.486815 0 +M V30 39 C -5.720759 -3.261968 -1.373614 0 +M V30 40 C -5.031762 -2.431310 -0.492166 0 +M V30 41 C -5.750306 -1.980404 0.595132 0 +M V30 42 C -5.081434 -1.158385 1.478882 0 +M V30 43 C -3.783333 -0.812348 1.286354 0 +M V30 44 C -3.201132 0.021822 2.235645 0 +M V30 45 C -3.916134 0.480863 3.333690 0 +M V30 46 C -5.233164 0.113889 3.505835 0 +M V30 47 C -5.809227 -0.709898 2.568871 0 +M V30 48 H 3.110752 2.888130 0.780668 0 +M V30 49 H 2.075248 1.812697 3.281884 0 +M V30 50 H 3.292982 0.923273 2.188834 0 +M V30 51 H 0.229482 1.111596 1.925665 0 +M V30 52 H 1.165518 -0.266652 2.541071 0 +M V30 53 H 2.273644 0.714419 0.153571 0 +M V30 54 H 1.121353 -1.362418 -0.948495 0 +M V30 55 H 0.964426 -1.744166 0.837101 0 +M V30 56 H 1.977978 -2.288971 2.364801 0 +M V30 57 H 3.182254 -3.197230 4.245885 0 +M V30 58 H 5.609611 -3.492263 4.150680 0 +M V30 59 H 6.799542 -2.817417 2.119133 0 +M V30 60 H 6.849995 -1.975515 -0.028334 0 +M V30 61 H 2.116702 -0.451558 -2.311793 0 +M V30 62 H 3.467082 0.089356 -4.245137 0 +M V30 63 H 5.929870 -0.276677 -4.193074 0 +M V30 64 H 6.956949 -1.174043 -2.197531 0 +M V30 65 H 1.776857 2.559696 -1.470966 0 +M V30 66 H 0.841647 1.899351 -2.690357 0 +M V30 67 H 0.122284 3.916027 -2.797022 0 +M V30 68 H 1.843477 4.715896 -1.399365 0 +M V30 69 H 0.411508 5.673847 -1.183816 0 +M V30 70 H -0.014533 5.201869 0.934156 0 +M V30 71 H 1.718066 5.385106 0.817332 0 +M V30 72 H -2.471109 3.307440 -3.089238 0 +M V30 73 H -3.482476 2.646155 -0.449022 0 +M V30 74 H -4.217821 2.147954 -2.016631 0 +M V30 75 H -3.540043 0.184030 -0.909702 0 +M V30 76 H -2.832908 0.378698 -2.468408 0 +M V30 77 H -1.091467 -0.279098 -1.899929 0 +M V30 78 H -1.075721 -0.544319 0.864970 0 +M V30 79 H -1.066775 -1.757554 -0.396573 0 +M V30 80 H -2.063813 -2.376298 -2.030345 0 +M V30 81 H -3.259900 -3.816166 -3.573874 0 +M V30 82 H -5.567148 -4.409907 -3.202300 0 +M V30 83 H -6.754272 -3.516619 -1.190592 0 +M V30 84 H -6.768965 -2.247008 0.752757 0 +M V30 85 H -2.177551 0.358031 2.173737 0 +M V30 86 H -3.479701 1.125771 4.077590 0 +M V30 87 H -5.814890 0.459939 4.358713 0 +M V30 88 H -6.856959 -1.007079 2.698574 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 7 8 +M V30 8 1 8 9 +M V30 9 2 9 10 +M V30 10 1 10 11 +M V30 11 2 11 12 +M V30 12 1 12 13 +M V30 13 2 13 14 +M V30 14 1 14 15 +M V30 15 2 15 16 +M V30 16 1 16 17 +M V30 17 1 17 18 +M V30 18 2 18 19 +M V30 19 1 19 20 +M V30 20 2 20 21 +M V30 21 9 6 22 +M V30 22 9 23 22 +M V30 23 1 23 24 +M V30 24 1 24 25 +M V30 25 1 25 26 +M V30 26 1 24 27 +M V30 27 2 27 28 +M V30 28 1 27 29 +M V30 29 1 29 30 +M V30 30 1 30 31 +M V30 31 1 31 32 +M V30 32 1 32 33 +M V30 33 1 33 34 +M V30 34 1 34 35 +M V30 35 2 35 36 +M V30 36 1 36 37 +M V30 37 2 37 38 +M V30 38 1 38 39 +M V30 39 2 39 40 +M V30 40 1 40 41 +M V30 41 2 41 42 +M V30 42 1 42 43 +M V30 43 1 43 44 +M V30 44 2 44 45 +M V30 45 1 45 46 +M V30 46 2 46 47 +M V30 47 1 26 2 +M V30 48 2 43 34 +M V30 49 2 17 8 +M V30 50 9 32 22 +M V30 51 1 40 35 +M V30 52 1 47 42 +M V30 53 1 14 9 +M V30 54 1 21 16 +M V30 55 1 3 48 +M V30 56 1 4 49 +M V30 57 1 4 50 +M V30 58 1 5 51 +M V30 59 1 5 52 +M V30 60 1 6 53 +M V30 61 1 7 54 +M V30 62 1 7 55 +M V30 63 1 10 56 +M V30 64 1 11 57 +M V30 65 1 12 58 +M V30 66 1 13 59 +M V30 67 1 15 60 +M V30 68 1 18 61 +M V30 69 1 19 62 +M V30 70 1 20 63 +M V30 71 1 21 64 +M V30 72 1 23 65 +M V30 73 1 23 66 +M V30 74 1 24 67 CFG=3 +M V30 75 1 25 68 +M V30 76 1 25 69 +M V30 77 1 26 70 +M V30 78 1 26 71 +M V30 79 1 29 72 +M V30 80 1 30 73 +M V30 81 1 30 74 +M V30 82 1 31 75 +M V30 83 1 31 76 +M V30 84 1 32 77 +M V30 85 1 33 78 +M V30 86 1 33 79 +M V30 87 1 36 80 +M V30 88 1 37 81 +M V30 89 1 38 82 +M V30 90 1 39 83 +M V30 91 1 41 84 +M V30 92 1 44 85 +M V30 93 1 45 86 +M V30 94 1 46 87 +M V30 95 1 47 88 +M V30 END BOND +M V30 END CTAB +M END diff --git a/structures_3d/BXZFCPVEMVIIHD-UHFFFAOYSA-N.xyz b/structures_3d/BXZFCPVEMVIIHD-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e72fec62173f6e873df99617cb3f3f373404b344 --- /dev/null +++ b/structures_3d/BXZFCPVEMVIIHD-UHFFFAOYSA-N.xyz @@ -0,0 +1,90 @@ +88 + +O 0.227330 3.137805 2.185373 +C 1.185268 3.471837 1.352147 +N 2.300242 2.645721 1.400200 +C 2.353105 1.470315 2.285481 +C 1.206520 0.553215 1.807980 +N 1.334340 0.229671 0.444284 +C 1.501408 -1.128453 0.075009 +C 2.971878 -1.463316 0.056887 +C 3.655978 -1.962224 1.113723 +C 3.045907 -2.363934 2.283110 +C 3.713806 -2.899872 3.353300 +C 5.078648 -3.071263 3.310189 +C 5.724985 -2.685012 2.160414 +C 5.043981 -2.146386 1.088632 +C 5.785361 -1.829193 -0.024291 +C 5.101170 -1.324201 -1.108847 +C 3.724706 -1.141181 -1.080098 +C 3.158607 -0.630061 -2.223824 +C 3.922691 -0.310980 -3.353981 +C 5.284876 -0.501254 -3.357451 +C 5.866497 -1.011985 -2.221033 +Cu 0.053281 1.120402 -0.562901 +N 0.819171 2.283801 -1.744654 +C 0.113628 3.627238 -1.740611 +C 0.785743 4.611952 -0.906644 +C 0.893752 4.619796 0.537489 +C -1.185774 3.096070 -1.331539 +O -1.384698 2.665772 -0.134918 +N -2.334595 2.949984 -2.158789 +C -3.321388 2.147829 -1.373192 +C -2.636947 0.803929 -1.359719 +N -1.474694 0.260156 -0.979556 +C -1.625613 -0.872818 -0.006917 +C -3.019033 -1.251086 0.192202 +C -3.716018 -2.086144 -0.694432 +C -3.096021 -2.596167 -1.810845 +C -3.752993 -3.419164 -2.698608 +C -5.079033 -3.761382 -2.486815 +C -5.720759 -3.261968 -1.373614 +C -5.031762 -2.431310 -0.492166 +C -5.750306 -1.980404 0.595132 +C -5.081434 -1.158385 1.478882 +C -3.783333 -0.812348 1.286354 +C -3.201132 0.021822 2.235645 +C -3.916134 0.480863 3.333690 +C -5.233164 0.113889 3.505835 +C -5.809227 -0.709898 2.568871 +H 3.110752 2.888130 0.780668 +H 2.075248 1.812697 3.281884 +H 3.292982 0.923273 2.188834 +H 0.229482 1.111596 1.925665 +H 1.165518 -0.266652 2.541071 +H 2.273644 0.714419 0.153571 +H 1.121353 -1.362418 -0.948495 +H 0.964426 -1.744166 0.837101 +H 1.977978 -2.288971 2.364801 +H 3.182254 -3.197230 4.245885 +H 5.609611 -3.492263 4.150680 +H 6.799542 -2.817417 2.119133 +H 6.849995 -1.975515 -0.028334 +H 2.116702 -0.451558 -2.311793 +H 3.467082 0.089356 -4.245137 +H 5.929870 -0.276677 -4.193074 +H 6.956949 -1.174043 -2.197531 +H 1.776857 2.559696 -1.470966 +H 0.841647 1.899351 -2.690357 +H 0.122284 3.916027 -2.797022 +H 1.843477 4.715896 -1.399365 +H 0.411508 5.673847 -1.183816 +H -0.014533 5.201869 0.934156 +H 1.718066 5.385106 0.817332 +H -2.471109 3.307440 -3.089238 +H -3.482476 2.646155 -0.449022 +H -4.217821 2.147954 -2.016631 +H -3.540043 0.184030 -0.909702 +H -2.832908 0.378698 -2.468408 +H -1.091467 -0.279098 -1.899929 +H -1.075721 -0.544319 0.864970 +H -1.066775 -1.757554 -0.396573 +H -2.063813 -2.376298 -2.030345 +H -3.259900 -3.816166 -3.573874 +H -5.567148 -4.409907 -3.202300 +H -6.754272 -3.516619 -1.190592 +H -6.768965 -2.247008 0.752757 +H -2.177551 0.358031 2.173737 +H -3.479701 1.125771 4.077590 +H -5.814890 0.459939 4.358713 +H -6.856959 -1.007079 2.698574 diff --git a/structures_3d/BYAKIEBZLGEIAF-UHFFFAOYSA-N.pdb b/structures_3d/BYAKIEBZLGEIAF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c4288721a34a03ee14c68b07f39b92c85bd35f3a --- /dev/null +++ b/structures_3d/BYAKIEBZLGEIAF-UHFFFAOYSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 -2.199 2.447 0.364 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.328 1.545 -0.673 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.334 0.595 -0.924 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.210 0.553 -0.130 1.00 0.00 C +HETATM 5 N1 UNL 1 -0.119 1.448 0.870 1.00 0.00 N +HETATM 6 C5 UNL 1 -1.047 2.367 1.137 1.00 0.00 C +HETATM 7 C6 UNL 1 0.876 -0.402 -0.317 1.00 0.00 C +HETATM 8 C7 UNL 1 0.876 -1.357 -1.312 1.00 0.00 C +HETATM 9 C8 UNL 1 1.903 -2.263 -1.492 1.00 0.00 C +HETATM 10 C9 UNL 1 2.990 -2.225 -0.643 1.00 0.00 C +HETATM 11 C10 UNL 1 2.970 -1.262 0.345 1.00 0.00 C +HETATM 12 N2 UNL 1 1.957 -0.390 0.500 1.00 0.00 N +HETATM 13 CL1 UNL 1 -2.250 2.373 -0.871 1.00 0.00 CL +HETATM 14 H1 UNL 1 -2.964 3.190 0.568 1.00 0.00 H +HETATM 15 H2 UNL 1 -3.210 1.574 -1.299 1.00 0.00 H +HETATM 16 H3 UNL 1 -1.453 -0.091 -1.727 1.00 0.00 H +HETATM 17 H4 UNL 1 -0.962 3.081 1.946 1.00 0.00 H +HETATM 18 H5 UNL 1 0.050 -1.427 -2.001 1.00 0.00 H +HETATM 19 H6 UNL 1 1.887 -3.017 -2.290 1.00 0.00 H +HETATM 20 H7 UNL 1 3.802 -2.922 -0.766 1.00 0.00 H +HETATM 21 H8 UNL 1 3.790 -1.175 1.046 1.00 0.00 H +HETATM 22 H9 UNL 1 -1.199 3.010 -0.271 1.00 0.00 H +CONECT 1 2 2 6 14 +CONECT 2 3 15 +CONECT 3 4 4 16 +CONECT 4 5 7 +CONECT 5 6 6 +CONECT 6 17 +CONECT 7 8 8 12 +CONECT 8 9 18 +CONECT 9 10 10 19 +CONECT 10 11 20 +CONECT 11 12 12 21 +CONECT 13 22 +END diff --git a/structures_3d/BYAKIEBZLGEIAF-UHFFFAOYSA-N.sdf b/structures_3d/BYAKIEBZLGEIAF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..63d2fb5b77e4f6108342845aa44fda8cde015f27 --- /dev/null +++ b/structures_3d/BYAKIEBZLGEIAF-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -2.1989 2.4472 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3281 1.5451 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3343 0.5946 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2098 0.5535 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1189 1.4478 0.8705 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0472 2.3669 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8756 -0.4019 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8763 -1.3566 -1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9034 -2.2632 -1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9900 -2.2247 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9697 -1.2621 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9567 -0.3901 0.4999 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2505 2.3732 -0.8707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9638 3.1900 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2102 1.5745 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4527 -0.0907 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9621 3.0813 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0500 -1.4271 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8874 -3.0166 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8017 -2.9221 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7902 -1.1754 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1987 3.0102 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 6 1 1 0 + 12 7 1 0 + 1 14 1 0 + 2 15 1 0 + 3 16 1 0 + 6 17 1 0 + 8 18 1 0 + 9 19 1 0 + 10 20 1 0 + 11 21 1 0 + 13 22 1 0 +M END diff --git a/structures_3d/BYAKIEBZLGEIAF-UHFFFAOYSA-N.xyz b/structures_3d/BYAKIEBZLGEIAF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a312d8247976473989580fbaf4bf7e6e33139e0b --- /dev/null +++ b/structures_3d/BYAKIEBZLGEIAF-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C -2.198885 2.447239 0.363644 +C -2.328076 1.545146 -0.673050 +C -1.334318 0.594615 -0.924073 +C -0.209758 0.553474 -0.129593 +N -0.118860 1.447788 0.870476 +C -1.047241 2.366922 1.137443 +C 0.875610 -0.401914 -0.317432 +C 0.876303 -1.356599 -1.312118 +C 1.903367 -2.263226 -1.492481 +C 2.990000 -2.224690 -0.643217 +C 2.969700 -1.262117 0.345082 +N 1.956746 -0.390091 0.499882 +Cl -2.250478 2.373158 -0.870673 +H -2.963810 3.190022 0.568467 +H -3.210216 1.574457 -1.299361 +H -1.452659 -0.090697 -1.726704 +H -0.962095 3.081261 1.945558 +H 0.049979 -1.427078 -2.000837 +H 1.887411 -3.016591 -2.289677 +H 3.801667 -2.922094 -0.765877 +H 3.790151 -1.175411 1.046323 +H -1.198686 3.010175 -0.271387 diff --git a/structures_3d/CAHKINHBCWCHCF-JTQLQIEISA-N.pdb b/structures_3d/CAHKINHBCWCHCF-JTQLQIEISA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5a3aac61520873aa616e555563e561715e64667c --- /dev/null +++ b/structures_3d/CAHKINHBCWCHCF-JTQLQIEISA-N.pdb @@ -0,0 +1,44 @@ +HETATM 1 C1 UNL 1 -2.017 -0.677 1.580 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.786 -1.956 1.392 1.00 0.00 C +HETATM 3 O1 UNL 1 -1.793 -0.204 2.689 1.00 0.00 O +HETATM 4 N1 UNL 1 -1.611 -0.089 0.403 1.00 0.00 N +HETATM 5 C3 UNL 1 -0.993 1.243 0.421 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.010 1.422 -0.746 1.00 0.00 C +HETATM 7 C5 UNL 1 1.167 0.475 -0.698 1.00 0.00 C +HETATM 8 C6 UNL 1 1.296 -0.550 -1.646 1.00 0.00 C +HETATM 9 C7 UNL 1 2.380 -1.427 -1.596 1.00 0.00 C +HETATM 10 C8 UNL 1 3.338 -1.282 -0.600 1.00 0.00 C +HETATM 11 C9 UNL 1 3.232 -0.271 0.348 1.00 0.00 C +HETATM 12 C10 UNL 1 2.148 0.608 0.297 1.00 0.00 C +HETATM 13 O2 UNL 1 4.379 -2.163 -0.587 1.00 0.00 O +HETATM 14 C11 UNL 1 -2.054 2.342 0.313 1.00 0.00 C +HETATM 15 O3 UNL 1 -1.854 3.543 0.410 1.00 0.00 O +HETATM 16 O4 UNL 1 -3.293 1.893 0.009 1.00 0.00 O +HETATM 17 H1 UNL 1 -2.431 -2.697 2.113 1.00 0.00 H +HETATM 18 H2 UNL 1 -3.850 -1.761 1.554 1.00 0.00 H +HETATM 19 H3 UNL 1 -2.646 -2.363 0.387 1.00 0.00 H +HETATM 20 H4 UNL 1 -2.145 -0.322 -0.424 1.00 0.00 H +HETATM 21 H5 UNL 1 -0.488 1.381 1.384 1.00 0.00 H +HETATM 22 H6 UNL 1 0.381 2.448 -0.760 1.00 0.00 H +HETATM 23 H7 UNL 1 -0.542 1.301 -1.700 1.00 0.00 H +HETATM 24 H8 UNL 1 0.553 -0.677 -2.430 1.00 0.00 H +HETATM 25 H9 UNL 1 2.477 -2.221 -2.330 1.00 0.00 H +HETATM 26 H10 UNL 1 3.976 -0.151 1.130 1.00 0.00 H +HETATM 27 H11 UNL 1 2.073 1.397 1.043 1.00 0.00 H +HETATM 28 H12 UNL 1 4.952 -1.950 0.167 1.00 0.00 H +HETATM 29 H13 UNL 1 -3.840 2.707 0.006 1.00 0.00 H +CONECT 1 2 3 3 4 +CONECT 2 17 18 19 +CONECT 4 5 20 +CONECT 5 6 14 21 +CONECT 6 7 22 23 +CONECT 7 8 12 12 +CONECT 8 9 9 24 +CONECT 9 10 25 +CONECT 10 11 11 13 +CONECT 11 12 26 +CONECT 12 27 +CONECT 13 28 +CONECT 14 15 15 16 +CONECT 16 29 +END diff --git a/structures_3d/CAHKINHBCWCHCF-JTQLQIEISA-N.sdf b/structures_3d/CAHKINHBCWCHCF-JTQLQIEISA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..26c84debfcbb894429ba9e6d73197b8666795d6a --- /dev/null +++ b/structures_3d/CAHKINHBCWCHCF-JTQLQIEISA-N.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 29 29 0 0 0 0 0 0 0 0999 V2000 + -2.0166 -0.6766 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7863 -1.9557 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7930 -0.2045 2.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6108 -0.0888 0.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9929 1.2426 0.4209 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0101 1.4223 -0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1674 0.4751 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2956 -0.5500 -1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3803 -1.4268 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3381 -1.2824 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2322 -0.2709 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1478 0.6080 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3791 -2.1628 -0.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0541 2.3417 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8540 3.5432 0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2931 1.8926 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4312 -2.6967 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8496 -1.7612 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6459 -2.3635 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1451 -0.3221 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4883 1.3814 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3812 2.4485 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5418 1.3006 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5534 -0.6766 -2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4774 -2.2210 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9758 -0.1505 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0726 1.3969 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9522 -1.9496 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8401 2.7069 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 10 13 1 0 + 5 14 1 0 + 14 15 2 0 + 14 16 1 0 + 12 7 2 0 + 2 17 1 0 + 2 18 1 0 + 2 19 1 0 + 4 20 1 0 + 5 21 1 1 + 6 22 1 0 + 6 23 1 0 + 8 24 1 0 + 9 25 1 0 + 11 26 1 0 + 12 27 1 0 + 13 28 1 0 + 16 29 1 0 +M END diff --git a/structures_3d/CAHKINHBCWCHCF-JTQLQIEISA-N.xyz b/structures_3d/CAHKINHBCWCHCF-JTQLQIEISA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3109314ade13553b673b6ca9df060af14f3bc7d0 --- /dev/null +++ b/structures_3d/CAHKINHBCWCHCF-JTQLQIEISA-N.xyz @@ -0,0 +1,31 @@ +29 + +C -2.016631 -0.676574 1.579560 +C -2.786344 -1.955720 1.391614 +O -1.792985 -0.204469 2.688964 +N -1.610770 -0.088800 0.403333 +C -0.992902 1.242569 0.420931 +C -0.010125 1.422296 -0.746081 +C 1.167383 0.475101 -0.697556 +C 1.295601 -0.549954 -1.645651 +C 2.380312 -1.426833 -1.595561 +C 3.338083 -1.282359 -0.600053 +C 3.232232 -0.270929 0.348198 +C 2.147773 0.608012 0.297315 +O 4.379120 -2.162801 -0.587084 +C -2.054080 2.341669 0.313222 +O -1.853998 3.543198 0.409670 +O -3.293148 1.892604 0.008838 +H -2.431236 -2.696715 2.113125 +H -3.849559 -1.761178 1.554004 +H -2.645872 -2.363489 0.386521 +H -2.145148 -0.322115 -0.423744 +H -0.488312 1.381381 1.384097 +H 0.381163 2.448460 -0.759508 +H -0.541818 1.300603 -1.699765 +H 0.553435 -0.676623 -2.429827 +H 2.477402 -2.220981 -2.330149 +H 3.975767 -0.150513 1.129528 +H 2.072578 1.396855 1.043050 +H 4.952218 -1.949550 0.167414 +H -3.840140 2.706853 0.005700 diff --git a/structures_3d/CAHKINHBCWCHCF-SNVBAGLBSA-N.pdb b/structures_3d/CAHKINHBCWCHCF-SNVBAGLBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..609f4e82691744e4764b219b6d75e71c60e03fb3 --- /dev/null +++ b/structures_3d/CAHKINHBCWCHCF-SNVBAGLBSA-N.pdb @@ -0,0 +1,44 @@ +HETATM 1 C1 UNL 1 -2.547 -1.985 1.777 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.614 -0.817 1.950 1.00 0.00 C +HETATM 3 O1 UNL 1 -1.055 -0.578 3.015 1.00 0.00 O +HETATM 4 N1 UNL 1 -1.467 -0.045 0.820 1.00 0.00 N +HETATM 5 C3 UNL 1 -0.719 1.216 0.882 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.063 1.549 -0.466 1.00 0.00 C +HETATM 7 C5 UNL 1 0.970 0.535 -0.904 1.00 0.00 C +HETATM 8 C6 UNL 1 0.728 -0.299 -2.004 1.00 0.00 C +HETATM 9 C7 UNL 1 1.681 -1.238 -2.403 1.00 0.00 C +HETATM 10 C8 UNL 1 2.876 -1.346 -1.704 1.00 0.00 C +HETATM 11 C9 UNL 1 3.139 -0.526 -0.611 1.00 0.00 C +HETATM 12 C10 UNL 1 2.186 0.415 -0.213 1.00 0.00 C +HETATM 13 O2 UNL 1 3.777 -2.278 -2.125 1.00 0.00 O +HETATM 14 C11 UNL 1 -1.639 2.382 1.256 1.00 0.00 C +HETATM 15 O3 UNL 1 -1.285 3.529 1.488 1.00 0.00 O +HETATM 16 O4 UNL 1 -2.957 2.080 1.239 1.00 0.00 O +HETATM 17 H1 UNL 1 -2.101 -2.870 2.240 1.00 0.00 H +HETATM 18 H2 UNL 1 -3.501 -1.756 2.259 1.00 0.00 H +HETATM 19 H3 UNL 1 -2.722 -2.204 0.720 1.00 0.00 H +HETATM 20 H4 UNL 1 -2.223 -0.083 0.148 1.00 0.00 H +HETATM 21 H5 UNL 1 0.033 1.138 1.676 1.00 0.00 H +HETATM 22 H6 UNL 1 0.425 2.532 -0.420 1.00 0.00 H +HETATM 23 H7 UNL 1 -0.837 1.644 -1.241 1.00 0.00 H +HETATM 24 H8 UNL 1 -0.203 -0.227 -2.560 1.00 0.00 H +HETATM 25 H9 UNL 1 1.491 -1.884 -3.255 1.00 0.00 H +HETATM 26 H10 UNL 1 4.070 -0.604 -0.059 1.00 0.00 H +HETATM 27 H11 UNL 1 2.399 1.052 0.642 1.00 0.00 H +HETATM 28 H12 UNL 1 4.548 -2.248 -1.536 1.00 0.00 H +HETATM 29 H13 UNL 1 -3.390 2.914 1.522 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 3 4 +CONECT 4 5 20 +CONECT 5 6 14 21 +CONECT 6 7 22 23 +CONECT 7 8 12 12 +CONECT 8 9 9 24 +CONECT 9 10 25 +CONECT 10 11 11 13 +CONECT 11 12 26 +CONECT 12 27 +CONECT 13 28 +CONECT 14 15 15 16 +CONECT 16 29 +END diff --git a/structures_3d/CAHKINHBCWCHCF-SNVBAGLBSA-N.sdf b/structures_3d/CAHKINHBCWCHCF-SNVBAGLBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9584c1ce93e9e1140b0827c35f640ba3cf8adc7c --- /dev/null +++ b/structures_3d/CAHKINHBCWCHCF-SNVBAGLBSA-N.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 29 29 0 0 0 0 0 0 0 0999 V2000 + -2.5466 -1.9848 1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6142 -0.8165 1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0551 -0.5775 3.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4671 -0.0450 0.8198 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7189 1.2163 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0630 1.5489 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9704 0.5354 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7279 -0.2986 -2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6807 -1.2375 -2.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8761 -1.3456 -1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1385 -0.5264 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1860 0.4147 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7770 -2.2781 -2.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6391 2.3823 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2854 3.5286 1.4881 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9573 2.0798 1.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1013 -2.8699 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5006 -1.7560 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7221 -2.2039 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2227 -0.0832 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0331 1.1381 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4252 2.5317 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8365 1.6439 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2034 -0.2269 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4907 -1.8835 -3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0697 -0.6038 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3993 1.0520 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5483 -2.2485 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3897 2.9137 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 10 13 1 0 + 5 14 1 0 + 14 15 2 0 + 14 16 1 0 + 12 7 2 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 4 20 1 0 + 5 21 1 0 + 6 22 1 0 + 6 23 1 0 + 8 24 1 0 + 9 25 1 0 + 11 26 1 0 + 12 27 1 0 + 13 28 1 0 + 16 29 1 0 +M END diff --git a/structures_3d/CAHKINHBCWCHCF-SNVBAGLBSA-N.xyz b/structures_3d/CAHKINHBCWCHCF-SNVBAGLBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2e76c6d7247db526a836648b6d1222826f546f09 --- /dev/null +++ b/structures_3d/CAHKINHBCWCHCF-SNVBAGLBSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C -2.546569 -1.984762 1.776928 +C -1.614205 -0.816508 1.949773 +O -1.055125 -0.577505 3.014661 +N -1.467054 -0.045022 0.819788 +C -0.718949 1.216348 0.882266 +C -0.062966 1.548920 -0.466493 +C 0.970376 0.535417 -0.903614 +C 0.727902 -0.298616 -2.004366 +C 1.680731 -1.237506 -2.402647 +C 2.876133 -1.345569 -1.703671 +C 3.138532 -0.526363 -0.611231 +C 2.185972 0.414680 -0.213433 +O 3.776966 -2.278126 -2.125500 +C -1.639069 2.382342 1.255840 +O -1.285383 3.528635 1.488062 +O -2.957329 2.079825 1.239416 +H -2.101258 -2.869891 2.239528 +H -3.500649 -1.755966 2.258620 +H -2.722058 -2.203934 0.719863 +H -2.222654 -0.083155 0.147728 +H 0.033067 1.138143 1.675944 +H 0.425167 2.531715 -0.420221 +H -0.836519 1.643863 -1.240846 +H -0.203426 -0.226895 -2.560487 +H 1.490708 -1.883505 -3.254876 +H 4.069714 -0.603764 -0.059207 +H 2.399295 1.051964 0.642378 +H 4.548346 -2.248474 -1.536197 +H -3.389695 2.913709 1.522098 diff --git a/structures_3d/CBBZLJCSJYBGQU-UHFFFAOYSA-N.pdb b/structures_3d/CBBZLJCSJYBGQU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8f459e8f4fdb0185283ca82db7daeaa4cb9098c5 --- /dev/null +++ b/structures_3d/CBBZLJCSJYBGQU-UHFFFAOYSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 4.270 0.056 -0.924 1.00 0.00 C +HETATM 2 C2 UNL 1 3.500 -0.345 0.097 1.00 0.00 C +HETATM 3 C3 UNL 1 2.532 0.533 0.828 1.00 0.00 C +HETATM 4 N1 UNL 1 1.187 -0.031 0.832 1.00 0.00 N +HETATM 5 C4 UNL 1 0.543 0.085 -0.480 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.881 -0.338 -0.385 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.512 -1.563 -0.451 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.894 -1.312 -0.281 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.023 0.051 -0.118 1.00 0.00 C +HETATM 10 C9 UNL 1 -4.176 0.944 0.102 1.00 0.00 C +HETATM 11 O1 UNL 1 -1.801 0.649 -0.178 1.00 0.00 O +HETATM 12 H1 UNL 1 4.953 -0.637 -1.406 1.00 0.00 H +HETATM 13 H2 UNL 1 4.235 1.073 -1.302 1.00 0.00 H +HETATM 14 H3 UNL 1 3.572 -1.374 0.442 1.00 0.00 H +HETATM 15 H4 UNL 1 2.529 1.558 0.437 1.00 0.00 H +HETATM 16 H5 UNL 1 2.873 0.602 1.868 1.00 0.00 H +HETATM 17 H6 UNL 1 0.616 0.494 1.495 1.00 0.00 H +HETATM 18 H7 UNL 1 1.049 -0.549 -1.217 1.00 0.00 H +HETATM 19 H8 UNL 1 0.584 1.119 -0.844 1.00 0.00 H +HETATM 20 H9 UNL 1 -1.025 -2.518 -0.597 1.00 0.00 H +HETATM 21 H10 UNL 1 -3.698 -2.034 -0.274 1.00 0.00 H +HETATM 22 H11 UNL 1 -4.250 1.680 -0.705 1.00 0.00 H +HETATM 23 H12 UNL 1 -5.112 0.378 0.134 1.00 0.00 H +HETATM 24 H13 UNL 1 -4.070 1.480 1.050 1.00 0.00 H +CONECT 1 2 2 12 13 +CONECT 2 3 14 +CONECT 3 4 15 16 +CONECT 4 5 17 +CONECT 5 6 18 19 +CONECT 6 7 7 11 +CONECT 7 8 20 +CONECT 8 9 9 21 +CONECT 9 10 11 +CONECT 10 22 23 24 +END diff --git a/structures_3d/CBBZLJCSJYBGQU-UHFFFAOYSA-N.sdf b/structures_3d/CBBZLJCSJYBGQU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..24df60ffbafba55bc47282ad1e0767463e46a755 --- /dev/null +++ b/structures_3d/CBBZLJCSJYBGQU-UHFFFAOYSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + 4.2696 0.0557 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5003 -0.3446 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5318 0.5332 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1866 -0.0309 0.8319 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5426 0.0850 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8811 -0.3385 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5117 -1.5633 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8941 -1.3116 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0229 0.0506 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1763 0.9442 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8006 0.6490 -0.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9530 -0.6368 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2351 1.0726 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5725 -1.3740 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5289 1.5580 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8726 0.6016 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6161 0.4940 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0486 -0.5491 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5841 1.1192 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0253 -2.5175 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6977 -2.0343 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2504 1.6796 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1119 0.3775 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0698 1.4802 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 9 11 1 0 + 11 6 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 7 20 1 0 + 8 21 1 0 + 10 22 1 0 + 10 23 1 0 + 10 24 1 0 +M END diff --git a/structures_3d/CBBZLJCSJYBGQU-UHFFFAOYSA-N.xyz b/structures_3d/CBBZLJCSJYBGQU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c13006c10a543229ffcfe58b8b32246e68cd6994 --- /dev/null +++ b/structures_3d/CBBZLJCSJYBGQU-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C 4.269594 0.055696 -0.923958 +C 3.500341 -0.344620 0.097251 +C 2.531756 0.533205 0.828015 +N 1.186591 -0.030868 0.831863 +C 0.542635 0.085041 -0.480436 +C -0.881107 -0.338479 -0.384788 +C -1.511749 -1.563300 -0.451110 +C -2.894065 -1.311568 -0.281277 +C -3.022921 0.050604 -0.117850 +C -4.176276 0.944231 0.102312 +O -1.800608 0.649012 -0.177682 +H 4.953002 -0.636803 -1.405793 +H 4.235084 1.072610 -1.301567 +H 3.572455 -1.373957 0.442446 +H 2.528925 1.557967 0.437044 +H 2.872560 0.601593 1.867985 +H 0.616143 0.494030 1.494954 +H 1.048634 -0.549070 -1.217282 +H 0.584095 1.119236 -0.843887 +H -1.025256 -2.517502 -0.596749 +H -3.697700 -2.034330 -0.273710 +H -4.250410 1.679563 -0.704681 +H -5.111929 0.377538 0.134188 +H -4.069793 1.480171 1.050405 diff --git a/structures_3d/CBCKQZAAMUWICA-UHFFFAOYSA-N.pdb b/structures_3d/CBCKQZAAMUWICA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e6f5dffb24ee589feb2e17fb802c979b5fc338b0 --- /dev/null +++ b/structures_3d/CBCKQZAAMUWICA-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 C1 UNL 1 -0.661 -0.890 -0.836 1.00 0.00 C +HETATM 2 C2 UNL 1 0.720 -0.700 -0.958 1.00 0.00 C +HETATM 3 C3 UNL 1 1.400 0.160 -0.095 1.00 0.00 C +HETATM 4 C4 UNL 1 0.661 0.890 0.836 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.720 0.700 0.958 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.400 -0.160 0.095 1.00 0.00 C +HETATM 7 N1 UNL 1 -2.757 -0.437 0.295 1.00 0.00 N +HETATM 8 N2 UNL 1 2.757 0.437 -0.295 1.00 0.00 N +HETATM 9 H1 UNL 1 -1.153 -1.606 -1.488 1.00 0.00 H +HETATM 10 H2 UNL 1 1.261 -1.244 -1.728 1.00 0.00 H +HETATM 11 H3 UNL 1 1.153 1.606 1.488 1.00 0.00 H +HETATM 12 H4 UNL 1 -1.261 1.244 1.728 1.00 0.00 H +HETATM 13 H5 UNL 1 -3.227 -0.795 -0.530 1.00 0.00 H +HETATM 14 H6 UNL 1 -3.269 0.323 0.731 1.00 0.00 H +HETATM 15 H7 UNL 1 3.269 -0.323 -0.731 1.00 0.00 H +HETATM 16 H8 UNL 1 3.227 0.795 0.530 1.00 0.00 H +CONECT 1 2 2 6 9 +CONECT 2 3 10 +CONECT 3 4 4 8 +CONECT 4 5 11 +CONECT 5 6 6 12 +CONECT 6 7 +CONECT 7 13 14 +CONECT 8 15 16 +END diff --git a/structures_3d/CBCKQZAAMUWICA-UHFFFAOYSA-N.sdf b/structures_3d/CBCKQZAAMUWICA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..63f5ba0195ca1c0bdf394e3bdbf0140376733953 --- /dev/null +++ b/structures_3d/CBCKQZAAMUWICA-UHFFFAOYSA-N.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -0.6607 -0.8899 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7205 -0.6996 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4005 0.1596 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6607 0.8899 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7205 0.6997 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4005 -0.1596 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7571 -0.4372 0.2954 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7571 0.4372 -0.2954 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1535 -1.6055 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2606 -1.2436 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1535 1.6055 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2606 1.2436 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2270 -0.7946 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2690 0.3232 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2690 -0.3232 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2270 0.7946 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 3 8 1 0 + 6 1 1 0 + 1 9 1 0 + 2 10 1 0 + 4 11 1 0 + 5 12 1 0 + 7 13 1 0 + 7 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END diff --git a/structures_3d/CBCKQZAAMUWICA-UHFFFAOYSA-N.xyz b/structures_3d/CBCKQZAAMUWICA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4441ec600fd89580d7f56c229592ac49a722810d --- /dev/null +++ b/structures_3d/CBCKQZAAMUWICA-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C -0.660687 -0.889903 -0.835824 +C 0.720477 -0.699650 -0.958352 +C 1.400466 0.159603 -0.094731 +C 0.660687 0.889903 0.835824 +C -0.720477 0.699650 0.958352 +C -1.400466 -0.159603 0.094730 +N -2.757116 -0.437167 0.295429 +N 2.757116 0.437167 -0.295429 +H -1.153475 -1.605509 -1.487806 +H 1.260641 -1.243562 -1.728024 +H 1.153475 1.605508 1.487808 +H -1.260641 1.243562 1.728025 +H -3.226991 -0.794577 -0.530246 +H -3.269035 0.323181 0.731404 +H 3.269035 -0.323181 -0.731404 +H 3.226991 0.794577 0.530246 diff --git a/structures_3d/CBQJSKKFNMDLON-JTQLQIEISA-N.pdb b/structures_3d/CBQJSKKFNMDLON-JTQLQIEISA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0d21d186fa3d29d9afa5214141d670ecd05a6333 --- /dev/null +++ b/structures_3d/CBQJSKKFNMDLON-JTQLQIEISA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 -3.138 1.887 0.289 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.526 0.517 0.176 1.00 0.00 C +HETATM 3 O1 UNL 1 -3.071 -0.395 -0.436 1.00 0.00 O +HETATM 4 N1 UNL 1 -1.325 0.383 0.834 1.00 0.00 N +HETATM 5 C3 UNL 1 -0.687 -0.934 0.941 1.00 0.00 C +HETATM 6 C4 UNL 1 0.832 -0.825 1.124 1.00 0.00 C +HETATM 7 C5 UNL 1 1.542 -0.244 -0.076 1.00 0.00 C +HETATM 8 C6 UNL 1 2.077 1.051 -0.031 1.00 0.00 C +HETATM 9 C7 UNL 1 2.728 1.587 -1.144 1.00 0.00 C +HETATM 10 C8 UNL 1 2.849 0.835 -2.311 1.00 0.00 C +HETATM 11 C9 UNL 1 2.322 -0.453 -2.367 1.00 0.00 C +HETATM 12 C10 UNL 1 1.672 -0.991 -1.255 1.00 0.00 C +HETATM 13 C11 UNL 1 -1.265 -1.641 2.164 1.00 0.00 C +HETATM 14 O2 UNL 1 -1.716 -1.103 3.165 1.00 0.00 O +HETATM 15 O3 UNL 1 -1.189 -2.985 2.085 1.00 0.00 O +HETATM 16 H1 UNL 1 -2.403 2.628 0.615 1.00 0.00 H +HETATM 17 H2 UNL 1 -3.958 1.855 1.011 1.00 0.00 H +HETATM 18 H3 UNL 1 -3.518 2.191 -0.690 1.00 0.00 H +HETATM 19 H4 UNL 1 -1.147 1.033 1.589 1.00 0.00 H +HETATM 20 H5 UNL 1 -0.943 -1.520 0.050 1.00 0.00 H +HETATM 21 H6 UNL 1 1.060 -0.223 2.014 1.00 0.00 H +HETATM 22 H7 UNL 1 1.261 -1.816 1.327 1.00 0.00 H +HETATM 23 H8 UNL 1 1.991 1.653 0.870 1.00 0.00 H +HETATM 24 H9 UNL 1 3.139 2.592 -1.101 1.00 0.00 H +HETATM 25 H10 UNL 1 3.354 1.254 -3.177 1.00 0.00 H +HETATM 26 H11 UNL 1 2.414 -1.039 -3.278 1.00 0.00 H +HETATM 27 H12 UNL 1 1.265 -1.998 -1.318 1.00 0.00 H +HETATM 28 H13 UNL 1 -1.621 -3.300 2.907 1.00 0.00 H +CONECT 1 2 16 17 18 +CONECT 2 3 3 4 +CONECT 4 5 19 +CONECT 5 6 13 20 +CONECT 6 7 21 22 +CONECT 7 8 8 12 +CONECT 8 9 23 +CONECT 9 10 10 24 +CONECT 10 11 25 +CONECT 11 12 12 26 +CONECT 12 27 +CONECT 13 14 14 15 +CONECT 15 28 +END diff --git a/structures_3d/CBQJSKKFNMDLON-JTQLQIEISA-N.sdf b/structures_3d/CBQJSKKFNMDLON-JTQLQIEISA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..21b856d39c30d9b66b1fb9c46d8f126a034064ce --- /dev/null +++ b/structures_3d/CBQJSKKFNMDLON-JTQLQIEISA-N.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 28 28 0 0 0 0 0 0 0 0999 V2000 + -3.1380 1.8869 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5261 0.5170 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0706 -0.3950 -0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3248 0.3830 0.8338 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6869 -0.9336 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8320 -0.8251 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5420 -0.2439 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0770 1.0507 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7277 1.5866 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8495 0.8354 -2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3217 -0.4529 -2.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6716 -0.9914 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2647 -1.6407 2.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7155 -1.1029 3.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1894 -2.9847 2.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4027 2.6282 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9581 1.8546 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5185 2.1911 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1466 1.0332 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9431 -1.5199 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0599 -0.2225 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2613 -1.8155 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9910 1.6532 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1391 2.5917 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3544 1.2539 -3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4143 -1.0388 -3.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2648 -1.9984 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6213 -3.3001 2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 5 13 1 0 + 13 14 2 0 + 13 15 1 0 + 12 7 1 0 + 1 16 1 0 + 1 17 1 0 + 1 18 1 0 + 4 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 8 23 1 0 + 9 24 1 0 + 10 25 1 0 + 11 26 1 0 + 12 27 1 0 + 15 28 1 0 +M END diff --git a/structures_3d/CBQJSKKFNMDLON-JTQLQIEISA-N.xyz b/structures_3d/CBQJSKKFNMDLON-JTQLQIEISA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..870455ddaa598379eebc8c80305458fbb0dee1d1 --- /dev/null +++ b/structures_3d/CBQJSKKFNMDLON-JTQLQIEISA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -3.138010 1.886921 0.289214 +C -2.526095 0.517013 0.176236 +O -3.070580 -0.395016 -0.436304 +N -1.324774 0.383015 0.833788 +C -0.686899 -0.933570 0.940574 +C 0.832009 -0.825112 1.124021 +C 1.541996 -0.243889 -0.076472 +C 2.077043 1.050667 -0.031040 +C 2.727677 1.586636 -1.143698 +C 2.849496 0.835377 -2.310849 +C 2.321724 -0.452862 -2.366716 +C 1.671556 -0.991353 -1.255326 +C -1.264650 -1.640705 2.163544 +O -1.715508 -1.102889 3.165080 +O -1.189427 -2.984733 2.085400 +H -2.402677 2.628164 0.614875 +H -3.958094 1.854606 1.011057 +H -3.518491 2.191071 -0.689808 +H -1.146623 1.033247 1.589325 +H -0.943137 -1.519867 0.050394 +H 1.059877 -0.222537 2.013962 +H 1.261272 -1.815519 1.327098 +H 1.990980 1.653185 0.869913 +H 3.139071 2.591668 -1.100547 +H 3.354439 1.253851 -3.177385 +H 2.414264 -1.038801 -3.277505 +H 1.264827 -1.998444 -1.318442 +H -1.621267 -3.300125 2.907196 diff --git a/structures_3d/CBQJSKKFNMDLON-SNVBAGLBSA-N.pdb b/structures_3d/CBQJSKKFNMDLON-SNVBAGLBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0d21d186fa3d29d9afa5214141d670ecd05a6333 --- /dev/null +++ b/structures_3d/CBQJSKKFNMDLON-SNVBAGLBSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 -3.138 1.887 0.289 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.526 0.517 0.176 1.00 0.00 C +HETATM 3 O1 UNL 1 -3.071 -0.395 -0.436 1.00 0.00 O +HETATM 4 N1 UNL 1 -1.325 0.383 0.834 1.00 0.00 N +HETATM 5 C3 UNL 1 -0.687 -0.934 0.941 1.00 0.00 C +HETATM 6 C4 UNL 1 0.832 -0.825 1.124 1.00 0.00 C +HETATM 7 C5 UNL 1 1.542 -0.244 -0.076 1.00 0.00 C +HETATM 8 C6 UNL 1 2.077 1.051 -0.031 1.00 0.00 C +HETATM 9 C7 UNL 1 2.728 1.587 -1.144 1.00 0.00 C +HETATM 10 C8 UNL 1 2.849 0.835 -2.311 1.00 0.00 C +HETATM 11 C9 UNL 1 2.322 -0.453 -2.367 1.00 0.00 C +HETATM 12 C10 UNL 1 1.672 -0.991 -1.255 1.00 0.00 C +HETATM 13 C11 UNL 1 -1.265 -1.641 2.164 1.00 0.00 C +HETATM 14 O2 UNL 1 -1.716 -1.103 3.165 1.00 0.00 O +HETATM 15 O3 UNL 1 -1.189 -2.985 2.085 1.00 0.00 O +HETATM 16 H1 UNL 1 -2.403 2.628 0.615 1.00 0.00 H +HETATM 17 H2 UNL 1 -3.958 1.855 1.011 1.00 0.00 H +HETATM 18 H3 UNL 1 -3.518 2.191 -0.690 1.00 0.00 H +HETATM 19 H4 UNL 1 -1.147 1.033 1.589 1.00 0.00 H +HETATM 20 H5 UNL 1 -0.943 -1.520 0.050 1.00 0.00 H +HETATM 21 H6 UNL 1 1.060 -0.223 2.014 1.00 0.00 H +HETATM 22 H7 UNL 1 1.261 -1.816 1.327 1.00 0.00 H +HETATM 23 H8 UNL 1 1.991 1.653 0.870 1.00 0.00 H +HETATM 24 H9 UNL 1 3.139 2.592 -1.101 1.00 0.00 H +HETATM 25 H10 UNL 1 3.354 1.254 -3.177 1.00 0.00 H +HETATM 26 H11 UNL 1 2.414 -1.039 -3.278 1.00 0.00 H +HETATM 27 H12 UNL 1 1.265 -1.998 -1.318 1.00 0.00 H +HETATM 28 H13 UNL 1 -1.621 -3.300 2.907 1.00 0.00 H +CONECT 1 2 16 17 18 +CONECT 2 3 3 4 +CONECT 4 5 19 +CONECT 5 6 13 20 +CONECT 6 7 21 22 +CONECT 7 8 8 12 +CONECT 8 9 23 +CONECT 9 10 10 24 +CONECT 10 11 25 +CONECT 11 12 12 26 +CONECT 12 27 +CONECT 13 14 14 15 +CONECT 15 28 +END diff --git a/structures_3d/CBQJSKKFNMDLON-SNVBAGLBSA-N.sdf b/structures_3d/CBQJSKKFNMDLON-SNVBAGLBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..21b856d39c30d9b66b1fb9c46d8f126a034064ce --- /dev/null +++ b/structures_3d/CBQJSKKFNMDLON-SNVBAGLBSA-N.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 28 28 0 0 0 0 0 0 0 0999 V2000 + -3.1380 1.8869 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5261 0.5170 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0706 -0.3950 -0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3248 0.3830 0.8338 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6869 -0.9336 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8320 -0.8251 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5420 -0.2439 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0770 1.0507 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7277 1.5866 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8495 0.8354 -2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3217 -0.4529 -2.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6716 -0.9914 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2647 -1.6407 2.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7155 -1.1029 3.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1894 -2.9847 2.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4027 2.6282 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9581 1.8546 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5185 2.1911 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1466 1.0332 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9431 -1.5199 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0599 -0.2225 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2613 -1.8155 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9910 1.6532 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1391 2.5917 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3544 1.2539 -3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4143 -1.0388 -3.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2648 -1.9984 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6213 -3.3001 2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 5 13 1 0 + 13 14 2 0 + 13 15 1 0 + 12 7 1 0 + 1 16 1 0 + 1 17 1 0 + 1 18 1 0 + 4 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 8 23 1 0 + 9 24 1 0 + 10 25 1 0 + 11 26 1 0 + 12 27 1 0 + 15 28 1 0 +M END diff --git a/structures_3d/CBQJSKKFNMDLON-SNVBAGLBSA-N.xyz b/structures_3d/CBQJSKKFNMDLON-SNVBAGLBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..870455ddaa598379eebc8c80305458fbb0dee1d1 --- /dev/null +++ b/structures_3d/CBQJSKKFNMDLON-SNVBAGLBSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -3.138010 1.886921 0.289214 +C -2.526095 0.517013 0.176236 +O -3.070580 -0.395016 -0.436304 +N -1.324774 0.383015 0.833788 +C -0.686899 -0.933570 0.940574 +C 0.832009 -0.825112 1.124021 +C 1.541996 -0.243889 -0.076472 +C 2.077043 1.050667 -0.031040 +C 2.727677 1.586636 -1.143698 +C 2.849496 0.835377 -2.310849 +C 2.321724 -0.452862 -2.366716 +C 1.671556 -0.991353 -1.255326 +C -1.264650 -1.640705 2.163544 +O -1.715508 -1.102889 3.165080 +O -1.189427 -2.984733 2.085400 +H -2.402677 2.628164 0.614875 +H -3.958094 1.854606 1.011057 +H -3.518491 2.191071 -0.689808 +H -1.146623 1.033247 1.589325 +H -0.943137 -1.519867 0.050394 +H 1.059877 -0.222537 2.013962 +H 1.261272 -1.815519 1.327098 +H 1.990980 1.653185 0.869913 +H 3.139071 2.591668 -1.100547 +H 3.354439 1.253851 -3.177385 +H 2.414264 -1.038801 -3.277505 +H 1.264827 -1.998444 -1.318442 +H -1.621267 -3.300125 2.907196 diff --git a/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-M.pdb b/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d73a19e8a9d20ae65ed5ecb219daed8396481cb --- /dev/null +++ b/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-M.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 -1.963 -0.575 -1.121 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.090 -1.574 -1.045 1.00 0.00 C +HETATM 3 O1 UNL 1 -1.360 -0.387 -2.171 1.00 0.00 O +HETATM 4 N1 UNL 1 -1.712 0.038 0.087 1.00 0.00 N +HETATM 5 C3 UNL 1 -0.952 1.313 0.201 1.00 0.00 C +HETATM 6 C4 UNL 1 -1.859 2.549 -0.117 1.00 0.00 C +HETATM 7 O2 UNL 1 -1.293 3.585 -0.558 1.00 0.00 O +HETATM 8 O3 UNL 1 -3.085 2.362 0.174 1.00 0.00 O1- +HETATM 9 C5 UNL 1 0.415 1.356 -0.494 1.00 0.00 C +HETATM 10 C6 UNL 1 1.405 0.339 0.045 1.00 0.00 C +HETATM 11 C7 UNL 1 1.677 -0.837 -0.663 1.00 0.00 C +HETATM 12 C8 UNL 1 2.585 -1.772 -0.164 1.00 0.00 C +HETATM 13 C9 UNL 1 3.231 -1.539 1.049 1.00 0.00 C +HETATM 14 C10 UNL 1 2.968 -0.372 1.764 1.00 0.00 C +HETATM 15 C11 UNL 1 2.059 0.563 1.265 1.00 0.00 C +HETATM 16 H1 UNL 1 -2.812 -2.471 -1.607 1.00 0.00 H +HETATM 17 H2 UNL 1 -3.990 -1.132 -1.479 1.00 0.00 H +HETATM 18 H3 UNL 1 -3.297 -1.872 -0.013 1.00 0.00 H +HETATM 19 H4 UNL 1 -2.551 0.124 0.652 1.00 0.00 H +HETATM 20 H5 UNL 1 -0.776 1.403 1.283 1.00 0.00 H +HETATM 21 H6 UNL 1 0.316 1.244 -1.579 1.00 0.00 H +HETATM 22 H7 UNL 1 0.873 2.346 -0.361 1.00 0.00 H +HETATM 23 H8 UNL 1 1.170 -1.027 -1.608 1.00 0.00 H +HETATM 24 H9 UNL 1 2.782 -2.681 -0.724 1.00 0.00 H +HETATM 25 H10 UNL 1 3.936 -2.268 1.437 1.00 0.00 H +HETATM 26 H11 UNL 1 3.466 -0.187 2.711 1.00 0.00 H +HETATM 27 H12 UNL 1 1.856 1.471 1.828 1.00 0.00 H +CONECT 1 2 3 3 4 +CONECT 2 16 17 18 +CONECT 4 5 19 +CONECT 5 6 9 20 +CONECT 6 7 7 8 +CONECT 9 10 21 22 +CONECT 10 11 11 15 +CONECT 11 12 23 +CONECT 12 13 13 24 +CONECT 13 14 25 +CONECT 14 15 15 26 +CONECT 15 27 +END diff --git a/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-M.sdf b/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2554851de1f4c29f92ba2b2c77f18ac4693ba07c --- /dev/null +++ b/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-M.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 27 27 0 0 0 0 0 0 0 0999 V2000 + -1.9633 -0.5753 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0898 -1.5742 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3597 -0.3867 -2.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7119 0.0381 0.0868 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9520 1.3127 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8593 2.5490 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2932 3.5854 -0.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0852 2.3616 0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4155 1.3557 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4049 0.3395 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6768 -0.8372 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5854 -1.7720 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2313 -1.5391 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9678 -0.3719 1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0586 0.5628 1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8119 -2.4706 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9900 -1.1316 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2966 -1.8719 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5512 0.1245 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7758 1.4029 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3164 1.2444 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8730 2.3455 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1697 -1.0271 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7821 -2.6811 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9364 -2.2675 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4662 -0.1868 2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8559 1.4710 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 10 1 0 + 2 16 1 0 + 2 17 1 0 + 2 18 1 0 + 4 19 1 0 + 5 20 1 0 + 9 21 1 0 + 9 22 1 0 + 11 23 1 0 + 12 24 1 0 + 13 25 1 0 + 14 26 1 0 + 15 27 1 0 +M CHG 1 8 -1 +M END diff --git a/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-M.xyz b/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..50e70795b8b10c91325a753b5d569ce3d99d1584 --- /dev/null +++ b/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-M.xyz @@ -0,0 +1,29 @@ +27 + +C -1.963272 -0.575278 -1.120705 +C -3.089765 -1.574228 -1.045468 +O -1.359675 -0.386654 -2.171293 +N -1.711873 0.038095 0.086828 +C -0.952024 1.312728 0.201235 +C -1.859297 2.548953 -0.116656 +O -1.293245 3.585411 -0.558327 +O -3.085180 2.361624 0.174061 +C 0.415475 1.355702 -0.493640 +C 1.404858 0.339450 0.045274 +C 1.676780 -0.837197 -0.663434 +C 2.585355 -1.772009 -0.164334 +C 3.231350 -1.539135 1.048779 +C 2.967769 -0.371854 1.763791 +C 2.058621 0.562770 1.265062 +H -2.811905 -2.470574 -1.607230 +H -3.990040 -1.131604 -1.479500 +H -3.296577 -1.871949 -0.013454 +H -2.551246 0.124462 0.651600 +H -0.775764 1.402914 1.283043 +H 0.316407 1.244435 -1.578963 +H 0.873015 2.345542 -0.361165 +H 1.169692 -1.027123 -1.607662 +H 2.782148 -2.681142 -0.724396 +H 3.936383 -2.267523 1.437222 +H 3.466156 -0.186836 2.710545 +H 1.855855 1.471019 1.828165 diff --git a/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-N.pdb b/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b16f1cdde77e61138b56a8ca77c57c673a6c6954 --- /dev/null +++ b/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 O1 UNL 1 0.308 -1.848 -1.256 1.00 0.00 O +HETATM 2 C1 UNL 1 0.983 -1.394 -0.184 1.00 0.00 C +HETATM 3 O2 UNL 1 1.602 -2.165 0.537 1.00 0.00 O +HETATM 4 C2 UNL 1 0.872 0.115 0.020 1.00 0.00 C +HETATM 5 C3 UNL 1 -0.183 0.425 1.088 1.00 0.00 C +HETATM 6 C4 UNL 1 -1.598 0.126 0.655 1.00 0.00 C +HETATM 7 C5 UNL 1 -2.286 -0.976 1.180 1.00 0.00 C +HETATM 8 C6 UNL 1 -3.591 -1.255 0.770 1.00 0.00 C +HETATM 9 C7 UNL 1 -4.219 -0.437 -0.167 1.00 0.00 C +HETATM 10 C8 UNL 1 -3.544 0.662 -0.695 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.240 0.943 -0.286 1.00 0.00 C +HETATM 12 N1 UNL 1 2.193 0.583 0.468 1.00 0.00 N +HETATM 13 C10 UNL 1 3.138 0.984 -0.449 1.00 0.00 C +HETATM 14 O3 UNL 1 2.909 1.125 -1.645 1.00 0.00 O +HETATM 15 C11 UNL 1 4.501 1.229 0.140 1.00 0.00 C +HETATM 16 H1 UNL 1 0.471 -2.813 -1.269 1.00 0.00 H +HETATM 17 H2 UNL 1 0.633 0.592 -0.936 1.00 0.00 H +HETATM 18 H3 UNL 1 0.042 -0.125 2.012 1.00 0.00 H +HETATM 19 H4 UNL 1 -0.129 1.487 1.364 1.00 0.00 H +HETATM 20 H5 UNL 1 -1.813 -1.627 1.911 1.00 0.00 H +HETATM 21 H6 UNL 1 -4.118 -2.112 1.182 1.00 0.00 H +HETATM 22 H7 UNL 1 -5.235 -0.655 -0.486 1.00 0.00 H +HETATM 23 H8 UNL 1 -4.033 1.300 -1.426 1.00 0.00 H +HETATM 24 H9 UNL 1 -1.728 1.805 -0.710 1.00 0.00 H +HETATM 25 H10 UNL 1 2.547 0.152 1.315 1.00 0.00 H +HETATM 26 H11 UNL 1 4.903 2.162 -0.264 1.00 0.00 H +HETATM 27 H12 UNL 1 5.160 0.398 -0.123 1.00 0.00 H +HETATM 28 H13 UNL 1 4.457 1.320 1.229 1.00 0.00 H +CONECT 1 2 16 +CONECT 2 3 3 4 +CONECT 4 5 12 17 +CONECT 5 6 18 19 +CONECT 6 7 7 11 +CONECT 7 8 20 +CONECT 8 9 9 21 +CONECT 9 10 22 +CONECT 10 11 11 23 +CONECT 11 24 +CONECT 12 13 25 +CONECT 13 14 14 15 +CONECT 15 26 27 28 +END diff --git a/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-N.sdf b/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a2bff4555837a63c6a3a12fd014f31a7136741d4 --- /dev/null +++ b/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-N.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 28 28 0 0 0 0 0 0 0 0999 V2000 + 0.3079 -1.8477 -1.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9833 -1.3936 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6023 -2.1654 0.5371 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8725 0.1153 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1834 0.4246 1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5983 0.1265 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2864 -0.9759 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5911 -1.2551 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2193 -0.4369 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5442 0.6617 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2398 0.9435 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1934 0.5833 0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1381 0.9838 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9085 1.1245 -1.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5010 1.2291 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4710 -2.8127 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6325 0.5920 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0419 -0.1253 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1294 1.4865 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8129 -1.6274 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1181 -2.1118 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2349 -0.6555 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0331 1.2995 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7280 1.8054 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5465 0.1518 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9031 2.1622 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1599 0.3977 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4569 1.3198 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 4 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 11 6 1 0 + 1 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 7 20 1 0 + 8 21 1 0 + 9 22 1 0 + 10 23 1 0 + 11 24 1 0 + 12 25 1 0 + 15 26 1 0 + 15 27 1 0 + 15 28 1 0 +M END diff --git a/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-N.xyz b/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..61f809a6179f2c00e2f790b4c3bb6c7ff219a2f1 --- /dev/null +++ b/structures_3d/CBQJSKKFNMDLON-UHFFFAOYSA-N.xyz @@ -0,0 +1,30 @@ +28 + +O 0.307928 -1.847657 -1.255800 +C 0.983323 -1.393552 -0.183783 +O 1.602297 -2.165444 0.537092 +C 0.872481 0.115282 0.020437 +C -0.183387 0.424601 1.088116 +C -1.598266 0.126453 0.654655 +C -2.286381 -0.975942 1.179785 +C -3.591131 -1.255056 0.770136 +C -4.219328 -0.436947 -0.166699 +C -3.544157 0.661679 -0.694550 +C -2.239774 0.943490 -0.286263 +N 2.193350 0.583346 0.468196 +C 3.138097 0.983822 -0.449089 +O 2.908507 1.124529 -1.644741 +C 4.500997 1.229100 0.140313 +H 0.470995 -2.812738 -1.269014 +H 0.632548 0.592013 -0.936438 +H 0.041922 -0.125258 2.012209 +H -0.129440 1.486520 1.364402 +H -1.812870 -1.627439 1.911146 +H -4.118112 -2.111838 1.181916 +H -5.234874 -0.655453 -0.486026 +H -4.033125 1.299515 -1.426386 +H -1.728023 1.805405 -0.709794 +H 2.546545 0.151830 1.315408 +H 4.903128 2.162241 -0.263822 +H 5.159850 0.397721 -0.123149 +H 4.456898 1.319778 1.229329 diff --git a/structures_3d/CBXCPBUEXACCNR-UHFFFAOYSA-N.pdb b/structures_3d/CBXCPBUEXACCNR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dc87e24d48480e484125eab40b2a51c1d533fe3b --- /dev/null +++ b/structures_3d/CBXCPBUEXACCNR-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 0.110 2.303 -1.142 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.811 1.390 -0.355 1.00 0.00 C +HETATM 3 N1 UNL 1 -0.151 0.091 0.195 1.00 0.00 N1+ +HETATM 4 C3 UNL 1 0.190 -0.857 -0.977 1.00 0.00 C +HETATM 5 C4 UNL 1 0.620 -2.247 -0.533 1.00 0.00 C +HETATM 6 C5 UNL 1 1.081 0.428 1.089 1.00 0.00 C +HETATM 7 C6 UNL 1 2.412 0.566 0.364 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.195 -0.564 1.168 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.512 -0.949 0.511 1.00 0.00 C +HETATM 10 H1 UNL 1 0.625 1.784 -1.953 1.00 0.00 H +HETATM 11 H2 UNL 1 -0.481 3.106 -1.597 1.00 0.00 H +HETATM 12 H3 UNL 1 0.842 2.791 -0.493 1.00 0.00 H +HETATM 13 H4 UNL 1 -1.637 1.080 -1.004 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.224 1.931 0.504 1.00 0.00 H +HETATM 15 H6 UNL 1 -0.696 -0.923 -1.617 1.00 0.00 H +HETATM 16 H7 UNL 1 0.980 -0.386 -1.567 1.00 0.00 H +HETATM 17 H8 UNL 1 0.991 -2.807 -1.399 1.00 0.00 H +HETATM 18 H9 UNL 1 1.417 -2.226 0.213 1.00 0.00 H +HETATM 19 H10 UNL 1 -0.217 -2.820 -0.123 1.00 0.00 H +HETATM 20 H11 UNL 1 1.178 -0.379 1.825 1.00 0.00 H +HETATM 21 H12 UNL 1 0.834 1.346 1.634 1.00 0.00 H +HETATM 22 H13 UNL 1 2.397 1.283 -0.456 1.00 0.00 H +HETATM 23 H14 UNL 1 2.764 -0.391 -0.031 1.00 0.00 H +HETATM 24 H15 UNL 1 3.173 0.906 1.075 1.00 0.00 H +HETATM 25 H16 UNL 1 -1.372 0.161 1.972 1.00 0.00 H +HETATM 26 H17 UNL 1 -0.721 -1.446 1.612 1.00 0.00 H +HETATM 27 H18 UNL 1 -2.380 -1.642 -0.323 1.00 0.00 H +HETATM 28 H19 UNL 1 -3.148 -1.451 1.249 1.00 0.00 H +HETATM 29 H20 UNL 1 -3.068 -0.077 0.159 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 13 14 +CONECT 3 4 6 8 +CONECT 4 5 15 16 +CONECT 5 17 18 19 +CONECT 6 7 20 21 +CONECT 7 22 23 24 +CONECT 8 9 25 26 +CONECT 9 27 28 29 +END diff --git a/structures_3d/CBXCPBUEXACCNR-UHFFFAOYSA-N.sdf b/structures_3d/CBXCPBUEXACCNR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fb4de52ec0472fb55a4c26dd4fd8d4fe6bf44190 --- /dev/null +++ b/structures_3d/CBXCPBUEXACCNR-UHFFFAOYSA-N.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + 0.1096 2.3031 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8114 1.3902 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1513 0.0911 0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1896 -0.8567 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6198 -2.2475 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0811 0.4279 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4124 0.5660 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1946 -0.5641 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5119 -0.9493 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6251 1.7837 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4813 3.1057 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8424 2.7907 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6366 1.0798 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2242 1.9313 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6962 -0.9229 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9798 -0.3856 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9909 -2.8070 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4174 -2.2262 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2171 -2.8199 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1777 -0.3792 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8338 1.3461 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3974 1.2828 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7637 -0.3910 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1734 0.9064 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3724 0.1609 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7214 -1.4460 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3796 -1.6421 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1479 -1.4513 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0683 -0.0769 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 3 8 1 0 + 8 9 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 9 27 1 0 + 9 28 1 0 + 9 29 1 0 +M CHG 1 3 1 +M END diff --git a/structures_3d/CBXCPBUEXACCNR-UHFFFAOYSA-N.xyz b/structures_3d/CBXCPBUEXACCNR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..da51638de56ea6d6fa5925b0722984a2d85c9e1a --- /dev/null +++ b/structures_3d/CBXCPBUEXACCNR-UHFFFAOYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C 0.109574 2.303074 -1.141580 +C -0.811362 1.390187 -0.354971 +N -0.151280 0.091112 0.195007 +C 0.189597 -0.856665 -0.976791 +C 0.619821 -2.247460 -0.533199 +C 1.081133 0.427928 1.089280 +C 2.412384 0.565958 0.364068 +C -1.194551 -0.564141 1.167976 +C -2.511897 -0.949304 0.511358 +H 0.625129 1.783689 -1.952747 +H -0.481251 3.105661 -1.597238 +H 0.842423 2.790734 -0.493467 +H -1.636621 1.079830 -1.003551 +H -1.224209 1.931252 0.504177 +H -0.696175 -0.922865 -1.617439 +H 0.979835 -0.385553 -1.567490 +H 0.990888 -2.806967 -1.398592 +H 1.417356 -2.226160 0.213270 +H -0.217059 -2.819928 -0.123073 +H 1.177658 -0.379217 1.824641 +H 0.833784 1.346102 1.634087 +H 2.397379 1.282815 -0.455985 +H 2.763696 -0.390964 -0.031233 +H 3.173401 0.906377 1.075154 +H -1.372429 0.160863 1.971501 +H -0.721384 -1.446044 1.612280 +H -2.379595 -1.642081 -0.322973 +H -3.147939 -1.451325 1.248772 +H -3.068307 -0.076910 0.158760 diff --git a/structures_3d/CCHPJXJPWVSWSN-UHFFFAOYSA-N.pdb b/structures_3d/CCHPJXJPWVSWSN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e05b08d0d864176e78646217aa5d59c14970d6ad --- /dev/null +++ b/structures_3d/CCHPJXJPWVSWSN-UHFFFAOYSA-N.pdb @@ -0,0 +1,65 @@ +HETATM 1 O1 UNL 1 3.914 1.062 -0.339 1.00 0.00 O +HETATM 2 C1 UNL 1 2.616 0.515 -0.152 1.00 0.00 C +HETATM 3 C2 UNL 1 2.487 -0.060 1.266 1.00 0.00 C +HETATM 4 C3 UNL 1 1.092 -0.670 1.464 1.00 0.00 C +HETATM 5 C4 UNL 1 0.862 -1.804 0.437 1.00 0.00 C +HETATM 6 C5 UNL 1 1.002 -1.227 -0.992 1.00 0.00 C +HETATM 7 C6 UNL 1 2.397 -0.610 -1.172 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.080 -0.136 -1.203 1.00 0.00 C +HETATM 9 C8 UNL 1 0.143 1.022 -0.178 1.00 0.00 C +HETATM 10 C9 UNL 1 1.555 1.607 -0.363 1.00 0.00 C +HETATM 11 C10 UNL 1 0.013 0.421 1.259 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.404 -0.175 1.443 1.00 0.00 C +HETATM 13 C12 UNL 1 -1.610 -1.312 0.414 1.00 0.00 C +HETATM 14 C13 UNL 1 -0.541 -2.395 0.627 1.00 0.00 C +HETATM 15 C14 UNL 1 -1.503 -0.720 -1.013 1.00 0.00 C +HETATM 16 O2 UNL 1 -1.751 -1.745 -1.971 1.00 0.00 O +HETATM 17 C15 UNL 1 -2.554 0.387 -1.203 1.00 0.00 C +HETATM 18 C16 UNL 1 -2.338 1.509 -0.183 1.00 0.00 C +HETATM 19 C17 UNL 1 -0.935 2.105 -0.377 1.00 0.00 C +HETATM 20 C18 UNL 1 -2.455 0.926 1.231 1.00 0.00 C +HETATM 21 H1 UNL 1 4.047 1.754 0.331 1.00 0.00 H +HETATM 22 H2 UNL 1 2.669 0.725 2.011 1.00 0.00 H +HETATM 23 H3 UNL 1 3.263 -0.817 1.439 1.00 0.00 H +HETATM 24 H4 UNL 1 1.019 -1.073 2.482 1.00 0.00 H +HETATM 25 H5 UNL 1 1.607 -2.595 0.590 1.00 0.00 H +HETATM 26 H6 UNL 1 0.874 -2.029 -1.728 1.00 0.00 H +HETATM 27 H7 UNL 1 2.515 -0.224 -2.192 1.00 0.00 H +HETATM 28 H8 UNL 1 3.171 -1.380 -1.057 1.00 0.00 H +HETATM 29 H9 UNL 1 0.018 0.247 -2.228 1.00 0.00 H +HETATM 30 H10 UNL 1 1.726 2.434 0.339 1.00 0.00 H +HETATM 31 H11 UNL 1 1.665 2.045 -1.364 1.00 0.00 H +HETATM 32 H12 UNL 1 0.165 1.214 2.003 1.00 0.00 H +HETATM 33 H13 UNL 1 -1.506 -0.574 2.460 1.00 0.00 H +HETATM 34 H14 UNL 1 -2.596 -1.773 0.553 1.00 0.00 H +HETATM 35 H15 UNL 1 -0.694 -3.225 -0.073 1.00 0.00 H +HETATM 36 H16 UNL 1 -0.634 -2.815 1.636 1.00 0.00 H +HETATM 37 H17 UNL 1 -1.644 -1.359 -2.857 1.00 0.00 H +HETATM 38 H18 UNL 1 -3.563 -0.032 -1.103 1.00 0.00 H +HETATM 39 H19 UNL 1 -2.501 0.786 -2.225 1.00 0.00 H +HETATM 40 H20 UNL 1 -3.093 2.290 -0.325 1.00 0.00 H +HETATM 41 H21 UNL 1 -0.854 2.539 -1.382 1.00 0.00 H +HETATM 42 H22 UNL 1 -0.782 2.927 0.334 1.00 0.00 H +HETATM 43 H23 UNL 1 -2.320 1.720 1.976 1.00 0.00 H +HETATM 44 H24 UNL 1 -3.461 0.514 1.384 1.00 0.00 H +CONECT 1 2 21 +CONECT 2 3 7 10 +CONECT 3 4 22 23 +CONECT 4 5 11 24 +CONECT 5 6 14 25 +CONECT 6 7 8 26 +CONECT 7 27 28 +CONECT 8 9 15 29 +CONECT 9 10 11 19 +CONECT 10 30 31 +CONECT 11 12 32 +CONECT 12 13 20 33 +CONECT 13 14 15 34 +CONECT 14 35 36 +CONECT 15 16 17 +CONECT 16 37 +CONECT 17 18 38 39 +CONECT 18 19 20 40 +CONECT 19 41 42 +CONECT 20 43 44 +END diff --git a/structures_3d/CCHPJXJPWVSWSN-UHFFFAOYSA-N.sdf b/structures_3d/CCHPJXJPWVSWSN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dcff5a6b96b886e4dcd0942b9fc9bf4c62d5a166 --- /dev/null +++ b/structures_3d/CCHPJXJPWVSWSN-UHFFFAOYSA-N.sdf @@ -0,0 +1,99 @@ + + RDKit 3D + + 44 50 0 0 0 0 0 0 0 0999 V2000 + 3.9136 1.0617 -0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6161 0.5150 -0.1518 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4867 -0.0601 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0917 -0.6699 1.4636 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8621 -1.8039 0.4372 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0020 -1.2267 -0.9916 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3968 -0.6104 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0803 -0.1360 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1427 1.0216 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5550 1.6068 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0132 0.4207 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4039 -0.1745 1.4429 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6103 -1.3115 0.4140 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5407 -2.3951 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5034 -0.7202 -1.0133 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.7506 -1.7447 -1.9709 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5538 0.3873 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3375 1.5094 -0.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9348 2.1055 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4552 0.9257 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0475 1.7539 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6685 0.7251 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2630 -0.8167 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0194 -1.0726 2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6069 -2.5950 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8736 -2.0291 -1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5150 -0.2238 -2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1712 -1.3800 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0178 0.2468 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7257 2.4338 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6653 2.0453 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1652 1.2143 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5057 -0.5738 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5964 -1.7733 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6944 -3.2251 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6339 -2.8152 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6442 -1.3594 -2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5633 -0.0322 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5009 0.7861 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0931 2.2901 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8536 2.5392 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7819 2.9270 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3201 1.7196 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4605 0.5143 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 6 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 1 0 + 7 2 1 0 + 15 8 1 0 + 10 2 1 0 + 20 12 1 0 + 11 4 1 0 + 14 5 1 0 + 19 9 1 0 + 1 21 1 0 + 3 22 1 0 + 3 23 1 0 + 4 24 1 1 + 5 25 1 1 + 6 26 1 6 + 7 27 1 0 + 7 28 1 0 + 8 29 1 0 + 10 30 1 0 + 10 31 1 0 + 11 32 1 0 + 12 33 1 1 + 13 34 1 1 + 14 35 1 0 + 14 36 1 0 + 16 37 1 0 + 17 38 1 0 + 17 39 1 0 + 18 40 1 6 + 19 41 1 0 + 19 42 1 0 + 20 43 1 0 + 20 44 1 0 +M END diff --git a/structures_3d/CCHPJXJPWVSWSN-UHFFFAOYSA-N.xyz b/structures_3d/CCHPJXJPWVSWSN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f777cdee9eeb8d48d36aea4950b8fb83ef2be8ee --- /dev/null +++ b/structures_3d/CCHPJXJPWVSWSN-UHFFFAOYSA-N.xyz @@ -0,0 +1,46 @@ +44 + +O 3.913597 1.061702 -0.338751 +C 2.616058 0.515004 -0.151776 +C 2.486720 -0.060088 1.265971 +C 1.091715 -0.669858 1.463638 +C 0.862066 -1.803873 0.437181 +C 1.001958 -1.226687 -0.991597 +C 2.396824 -0.610365 -1.171547 +C -0.080333 -0.136009 -1.202690 +C 0.142737 1.021609 -0.177603 +C 1.554996 1.606798 -0.362790 +C 0.013156 0.420718 1.258583 +C -1.403852 -0.174540 1.442911 +C -1.610269 -1.311503 0.414014 +C -0.540702 -2.395089 0.627034 +C -1.503408 -0.720167 -1.013268 +O -1.750619 -1.744678 -1.970864 +C -2.553813 0.387342 -1.203494 +C -2.337540 1.509358 -0.183040 +C -0.934767 2.105454 -0.377320 +C -2.455210 0.925660 1.231462 +H 4.047465 1.753944 0.330940 +H 2.668522 0.725098 2.011203 +H 3.263000 -0.816697 1.438766 +H 1.019372 -1.072607 2.481645 +H 1.606873 -2.595025 0.589820 +H 0.873595 -2.029082 -1.728341 +H 2.514978 -0.223803 -2.192196 +H 3.171156 -1.380037 -1.056568 +H 0.017799 0.246841 -2.228414 +H 1.725708 2.433755 0.339462 +H 1.665278 2.045277 -1.363626 +H 0.165184 1.214252 2.003388 +H -1.505723 -0.573809 2.459802 +H -2.596402 -1.773261 0.552685 +H -0.694438 -3.225122 -0.072867 +H -0.633905 -2.815224 1.636204 +H -1.644211 -1.359384 -2.857441 +H -3.563344 -0.032223 -1.103195 +H -2.500932 0.786103 -2.224978 +H -3.093070 2.290105 -0.325014 +H -0.853593 2.539218 -1.382147 +H -0.781948 2.926980 0.334129 +H -2.320132 1.719605 1.976209 +H -3.460543 0.514306 1.384481 diff --git a/structures_3d/CDSMSBUVCWHORP-MRVPVSSYSA-N.pdb b/structures_3d/CDSMSBUVCWHORP-MRVPVSSYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..98de74954c609fcd2a60ffe2d4ff1aa355a687fa --- /dev/null +++ b/structures_3d/CDSMSBUVCWHORP-MRVPVSSYSA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 -3.095 -0.321 1.120 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.264 0.305 0.025 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.874 0.898 -1.015 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.751 0.234 0.232 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.211 -1.181 -0.041 1.00 0.00 C +HETATM 6 C6 UNL 1 1.263 -1.305 0.368 1.00 0.00 C +HETATM 7 C7 UNL 1 2.106 -0.124 -0.031 1.00 0.00 C +HETATM 8 C8 UNL 1 1.567 1.029 -0.469 1.00 0.00 C +HETATM 9 C9 UNL 1 0.084 1.255 -0.576 1.00 0.00 C +HETATM 10 C10 UNL 1 3.571 -0.317 0.080 1.00 0.00 C +HETATM 11 O1 UNL 1 4.119 -1.324 0.492 1.00 0.00 O +HETATM 12 O2 UNL 1 4.289 0.745 -0.322 1.00 0.00 O +HETATM 13 H1 UNL 1 -4.168 -0.172 0.960 1.00 0.00 H +HETATM 14 H2 UNL 1 -2.918 -1.399 1.174 1.00 0.00 H +HETATM 15 H3 UNL 1 -2.844 0.123 2.088 1.00 0.00 H +HETATM 16 H4 UNL 1 -2.335 1.371 -1.828 1.00 0.00 H +HETATM 17 H5 UNL 1 -3.958 0.923 -1.093 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.572 0.463 1.294 1.00 0.00 H +HETATM 19 H7 UNL 1 -0.314 -1.415 -1.110 1.00 0.00 H +HETATM 20 H8 UNL 1 -0.785 -1.941 0.500 1.00 0.00 H +HETATM 21 H9 UNL 1 1.664 -2.225 -0.075 1.00 0.00 H +HETATM 22 H10 UNL 1 1.322 -1.420 1.458 1.00 0.00 H +HETATM 23 H11 UNL 1 2.200 1.859 -0.774 1.00 0.00 H +HETATM 24 H12 UNL 1 -0.147 2.267 -0.222 1.00 0.00 H +HETATM 25 H13 UNL 1 -0.164 1.219 -1.643 1.00 0.00 H +HETATM 26 H14 UNL 1 5.216 0.458 -0.187 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 3 4 +CONECT 3 16 17 +CONECT 4 5 9 18 +CONECT 5 6 19 20 +CONECT 6 7 21 22 +CONECT 7 8 8 10 +CONECT 8 9 23 +CONECT 9 24 25 +CONECT 10 11 11 12 +CONECT 12 26 +END diff --git a/structures_3d/CDSMSBUVCWHORP-MRVPVSSYSA-N.sdf b/structures_3d/CDSMSBUVCWHORP-MRVPVSSYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..53f1784322fd0d49d3af0e0d2d8f06f59c667075 --- /dev/null +++ b/structures_3d/CDSMSBUVCWHORP-MRVPVSSYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 26 0 0 0 0 0 0 0 0999 V2000 + -3.0946 -0.3213 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2635 0.3048 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8744 0.8977 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7506 0.2337 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2106 -1.1811 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2628 -1.3054 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1058 -0.1239 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5670 1.0290 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0845 1.2548 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5709 -0.3170 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1187 -1.3244 0.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2891 0.7445 -0.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1680 -0.1725 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9182 -1.3994 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8440 0.1233 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3351 1.3706 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9582 0.9227 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5724 0.4626 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3137 -1.4148 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7849 -1.9414 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6637 -2.2254 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3218 -1.4202 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1999 1.8594 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1469 2.2668 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1643 1.2187 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2155 0.4583 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 2 0 + 10 12 1 0 + 9 4 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 8 23 1 0 + 9 24 1 0 + 9 25 1 0 + 12 26 1 0 +M END diff --git a/structures_3d/CDSMSBUVCWHORP-MRVPVSSYSA-N.xyz b/structures_3d/CDSMSBUVCWHORP-MRVPVSSYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..68e983a06de5464373165fb3f7e4f57a733f9b7b --- /dev/null +++ b/structures_3d/CDSMSBUVCWHORP-MRVPVSSYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -3.094608 -0.321261 1.119696 +C -2.263537 0.304761 0.025431 +C -2.874361 0.897713 -1.015128 +C -0.750571 0.233683 0.232416 +C -0.210642 -1.181139 -0.041117 +C 1.262813 -1.305354 0.367614 +C 2.105837 -0.123889 -0.031111 +C 1.566992 1.029043 -0.468711 +C 0.084462 1.254794 -0.576369 +C 3.570866 -0.317008 0.080187 +O 4.118675 -1.324434 0.492150 +O 4.289066 0.744504 -0.321861 +H -4.168027 -0.172466 0.959529 +H -2.918210 -1.399445 1.173891 +H -2.844021 0.123311 2.088423 +H -2.335075 1.370573 -1.827664 +H -3.958241 0.922673 -1.092817 +H -0.572437 0.462559 1.294325 +H -0.313700 -1.414802 -1.109599 +H -0.784932 -1.941418 0.500447 +H 1.663676 -2.225389 -0.074811 +H 1.321794 -1.420178 1.457508 +H 2.199884 1.859439 -0.773928 +H -0.146901 2.266753 -0.221908 +H -0.164330 1.218683 -1.643228 +H 5.215528 0.458295 -0.186685 diff --git a/structures_3d/CEJGGHKJHDHLAZ-UHFFFAOYSA-M.pdb b/structures_3d/CEJGGHKJHDHLAZ-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a168e73751c631aea4395352f61dc039cb43f5ce --- /dev/null +++ b/structures_3d/CEJGGHKJHDHLAZ-UHFFFAOYSA-M.pdb @@ -0,0 +1,77 @@ +HETATM 1 C1 UNL 1 -3.112 -3.703 0.280 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.770 -2.912 -0.975 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.128 -1.405 -0.934 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.653 -1.226 -0.863 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.417 -0.633 0.215 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.679 0.871 0.254 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.974 1.486 1.482 1.00 0.00 C +HETATM 8 C8 UNL 1 -3.187 2.864 1.555 1.00 0.00 C +HETATM 9 C9 UNL 1 -3.102 3.646 0.406 1.00 0.00 C +HETATM 10 C10 UNL 1 -2.803 3.052 -0.817 1.00 0.00 C +HETATM 11 C11 UNL 1 -2.588 1.674 -0.893 1.00 0.00 C +HETATM 12 C12 UNL 1 -0.909 -0.864 0.233 1.00 0.00 C +HETATM 13 O1 UNL 1 -0.262 -1.164 1.232 1.00 0.00 O +HETATM 14 O2 UNL 1 -0.332 -0.608 -0.979 1.00 0.00 O +HETATM 15 C13 UNL 1 1.101 -0.717 -0.987 1.00 0.00 C +HETATM 16 C14 UNL 1 1.745 0.518 -0.325 1.00 0.00 C +HETATM 17 N1 UNL 1 3.102 0.253 0.396 1.00 0.00 N1+ +HETATM 18 C15 UNL 1 2.839 -0.692 1.588 1.00 0.00 C +HETATM 19 C16 UNL 1 4.104 -0.379 -0.584 1.00 0.00 C +HETATM 20 C17 UNL 1 5.494 -0.582 -0.001 1.00 0.00 C +HETATM 21 C18 UNL 1 3.604 1.588 1.007 1.00 0.00 C +HETATM 22 C19 UNL 1 3.982 2.641 -0.023 1.00 0.00 C +HETATM 23 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 24 H1 UNL 1 -2.851 -4.757 0.135 1.00 0.00 H +HETATM 25 H2 UNL 1 -2.554 -3.345 1.149 1.00 0.00 H +HETATM 26 H3 UNL 1 -4.180 -3.657 0.508 1.00 0.00 H +HETATM 27 H4 UNL 1 -1.700 -3.031 -1.182 1.00 0.00 H +HETATM 28 H5 UNL 1 -3.288 -3.373 -1.825 1.00 0.00 H +HETATM 29 H6 UNL 1 -2.804 -0.996 -1.900 1.00 0.00 H +HETATM 30 H7 UNL 1 -5.048 -1.513 0.116 1.00 0.00 H +HETATM 31 H8 UNL 1 -5.153 -1.836 -1.624 1.00 0.00 H +HETATM 32 H9 UNL 1 -4.940 -0.186 -1.046 1.00 0.00 H +HETATM 33 H10 UNL 1 -2.794 -1.056 1.157 1.00 0.00 H +HETATM 34 H11 UNL 1 -3.051 0.898 2.394 1.00 0.00 H +HETATM 35 H12 UNL 1 -3.431 3.327 2.509 1.00 0.00 H +HETATM 36 H13 UNL 1 -3.282 4.717 0.463 1.00 0.00 H +HETATM 37 H14 UNL 1 -2.749 3.663 -1.715 1.00 0.00 H +HETATM 38 H15 UNL 1 -2.360 1.241 -1.865 1.00 0.00 H +HETATM 39 H16 UNL 1 1.410 -0.768 -2.037 1.00 0.00 H +HETATM 40 H17 UNL 1 1.390 -1.672 -0.537 1.00 0.00 H +HETATM 41 H18 UNL 1 1.082 0.987 0.411 1.00 0.00 H +HETATM 42 H19 UNL 1 1.936 1.259 -1.108 1.00 0.00 H +HETATM 43 H20 UNL 1 2.593 -1.686 1.212 1.00 0.00 H +HETATM 44 H21 UNL 1 2.021 -0.276 2.183 1.00 0.00 H +HETATM 45 H22 UNL 1 3.744 -0.742 2.200 1.00 0.00 H +HETATM 46 H23 UNL 1 3.696 -1.349 -0.887 1.00 0.00 H +HETATM 47 H24 UNL 1 4.145 0.261 -1.471 1.00 0.00 H +HETATM 48 H25 UNL 1 6.136 -1.058 -0.750 1.00 0.00 H +HETATM 49 H26 UNL 1 5.971 0.362 0.275 1.00 0.00 H +HETATM 50 H27 UNL 1 5.481 -1.237 0.875 1.00 0.00 H +HETATM 51 H28 UNL 1 2.804 1.964 1.655 1.00 0.00 H +HETATM 52 H29 UNL 1 4.466 1.355 1.642 1.00 0.00 H +HETATM 53 H30 UNL 1 4.362 3.530 0.493 1.00 0.00 H +HETATM 54 H31 UNL 1 4.770 2.301 -0.699 1.00 0.00 H +HETATM 55 H32 UNL 1 3.125 2.965 -0.619 1.00 0.00 H +CONECT 1 2 24 25 26 +CONECT 2 3 27 28 +CONECT 3 4 5 29 +CONECT 4 30 31 32 +CONECT 5 6 12 33 +CONECT 6 7 7 11 +CONECT 7 8 34 +CONECT 8 9 9 35 +CONECT 9 10 36 +CONECT 10 11 11 37 +CONECT 11 38 +CONECT 12 13 13 14 +CONECT 14 15 +CONECT 15 16 39 40 +CONECT 16 17 41 42 +CONECT 17 18 19 21 +CONECT 18 43 44 45 +CONECT 19 20 46 47 +CONECT 20 48 49 50 +CONECT 21 22 51 52 +CONECT 22 53 54 55 +END diff --git a/structures_3d/CEJGGHKJHDHLAZ-UHFFFAOYSA-M.sdf b/structures_3d/CEJGGHKJHDHLAZ-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8a73c10c5a4725c925e0a5cda3de35db15959398 --- /dev/null +++ b/structures_3d/CEJGGHKJHDHLAZ-UHFFFAOYSA-M.sdf @@ -0,0 +1,115 @@ + + RDKit 3D + + 55 54 0 0 0 0 0 0 0 0999 V2000 + -3.1120 -3.7034 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7702 -2.9118 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1282 -1.4051 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6531 -1.2262 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4172 -0.6328 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6790 0.8705 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9740 1.4865 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1871 2.8640 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1024 3.6459 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8028 3.0519 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5881 1.6743 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9092 -0.8643 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2619 -1.1636 1.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3317 -0.6084 -0.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1014 -0.7173 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7451 0.5185 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1021 0.2535 0.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8389 -0.6918 1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1043 -0.3794 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4939 -0.5819 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6044 1.5880 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9816 2.6414 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8508 -4.7571 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5537 -3.3446 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1805 -3.6574 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7001 -3.0307 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2884 -3.3734 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8038 -0.9961 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0484 -1.5133 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1527 -1.8355 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9402 -0.1859 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7936 -1.0555 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0512 0.8977 2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4306 3.3266 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2821 4.7170 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7492 3.6625 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3602 1.2411 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4101 -0.7676 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3895 -1.6717 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0824 0.9867 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9364 1.2590 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5927 -1.6864 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0208 -0.2761 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7441 -0.7424 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6957 -1.3492 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1451 0.2612 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1357 -1.0578 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9709 0.3620 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4814 -1.2366 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8035 1.9638 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4659 1.3548 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3622 3.5298 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7697 2.3012 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1247 2.9650 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 5 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 1 0 + 19 20 1 0 + 17 21 1 0 + 21 22 1 0 + 11 6 1 0 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 2 27 1 0 + 2 28 1 0 + 3 29 1 0 + 4 30 1 0 + 4 31 1 0 + 4 32 1 0 + 5 33 1 0 + 7 34 1 0 + 8 35 1 0 + 9 36 1 0 + 10 37 1 0 + 11 38 1 0 + 15 39 1 0 + 15 40 1 0 + 16 41 1 0 + 16 42 1 0 + 18 43 1 0 + 18 44 1 0 + 18 45 1 0 + 19 46 1 0 + 19 47 1 0 + 20 48 1 0 + 20 49 1 0 + 20 50 1 0 + 21 51 1 0 + 21 52 1 0 + 22 53 1 0 + 22 54 1 0 + 22 55 1 0 +M CHG 2 17 1 23 -1 +M END diff --git a/structures_3d/CEJGGHKJHDHLAZ-UHFFFAOYSA-M.xyz b/structures_3d/CEJGGHKJHDHLAZ-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8637f693484c753e252c8244f0751fe3d503c8ca --- /dev/null +++ b/structures_3d/CEJGGHKJHDHLAZ-UHFFFAOYSA-M.xyz @@ -0,0 +1,57 @@ +55 + +C -3.112030 -3.703415 0.279977 +C -2.770177 -2.911756 -0.975152 +C -3.128247 -1.405134 -0.934260 +C -4.653115 -1.226231 -0.863485 +C -2.417178 -0.632760 0.215312 +C -2.678964 0.870507 0.254333 +C -2.974047 1.486482 1.481697 +C -3.187085 2.864042 1.555302 +C -3.102415 3.645938 0.406370 +C -2.802766 3.051938 -0.816903 +C -2.588083 1.674340 -0.893434 +C -0.909205 -0.864268 0.233198 +O -0.261885 -1.163611 1.231531 +O -0.331713 -0.608390 -0.978983 +C 1.101370 -0.717328 -0.987115 +C 1.745090 0.518459 -0.325200 +N 3.102102 0.253485 0.395751 +C 2.838928 -0.691779 1.588470 +C 4.104299 -0.379373 -0.584276 +C 5.493851 -0.581871 -0.000892 +C 3.604444 1.588045 1.007225 +C 3.981647 2.641403 -0.022672 +Br 0.000000 0.000000 0.000000 +H -2.850800 -4.757066 0.135426 +H -2.553697 -3.344571 1.148976 +H -4.180460 -3.657372 0.508221 +H -1.700090 -3.030750 -1.181834 +H -3.288445 -3.373373 -1.825487 +H -2.803824 -0.996135 -1.900085 +H -5.048450 -1.513333 0.116139 +H -5.152703 -1.835524 -1.624317 +H -4.940203 -0.185915 -1.045784 +H -2.793604 -1.055539 1.157244 +H -3.051236 0.897712 2.394420 +H -3.430636 3.326591 2.509134 +H -3.282057 4.716998 0.462931 +H -2.749225 3.662503 -1.715359 +H -2.360228 1.241100 -1.864613 +H 1.410123 -0.767577 -2.037228 +H 1.389523 -1.671662 -0.537464 +H 1.082363 0.986669 0.411324 +H 1.936388 1.258953 -1.108186 +H 2.592732 -1.686351 1.212409 +H 2.020822 -0.276106 2.182853 +H 3.744070 -0.742358 2.199652 +H 3.695715 -1.349242 -0.886770 +H 4.145058 0.261229 -1.471349 +H 6.135669 -1.057797 -0.750277 +H 5.970903 0.362040 0.274974 +H 5.481359 -1.236578 0.874521 +H 2.803531 1.963844 1.655112 +H 4.465884 1.354836 1.642130 +H 4.362248 3.529803 0.493225 +H 4.769713 2.301228 -0.699031 +H 3.124734 2.965022 -0.618613 diff --git a/structures_3d/CFRFHWQYWJMEJN-UHFFFAOYSA-N.pdb b/structures_3d/CFRFHWQYWJMEJN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf063a07a7683b4b9e29c29bb3524b5348dd101a --- /dev/null +++ b/structures_3d/CFRFHWQYWJMEJN-UHFFFAOYSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 N1 UNL 1 4.404 0.073 -0.158 1.00 0.00 N +HETATM 2 C1 UNL 1 3.015 0.200 -0.017 1.00 0.00 C +HETATM 3 C2 UNL 1 2.441 1.477 0.135 1.00 0.00 C +HETATM 4 C3 UNL 1 1.051 1.658 0.165 1.00 0.00 C +HETATM 5 C4 UNL 1 0.241 0.550 -0.001 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.201 0.424 -0.028 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.532 -0.929 -0.260 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.274 -1.762 -0.399 1.00 0.00 C +HETATM 9 C8 UNL 1 0.812 -0.722 -0.211 1.00 0.00 C +HETATM 10 C9 UNL 1 2.187 -0.904 -0.242 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.850 -1.350 -0.337 1.00 0.00 C +HETATM 12 C11 UNL 1 -3.853 -0.392 -0.178 1.00 0.00 C +HETATM 13 C12 UNL 1 -3.530 0.957 0.053 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.196 1.373 0.129 1.00 0.00 C +HETATM 15 H1 UNL 1 4.753 -0.856 0.054 1.00 0.00 H +HETATM 16 H2 UNL 1 4.930 0.800 0.316 1.00 0.00 H +HETATM 17 H3 UNL 1 3.082 2.349 0.232 1.00 0.00 H +HETATM 18 H4 UNL 1 0.632 2.649 0.299 1.00 0.00 H +HETATM 19 H5 UNL 1 -0.223 -2.521 0.387 1.00 0.00 H +HETATM 20 H6 UNL 1 -0.213 -2.208 -1.396 1.00 0.00 H +HETATM 21 H7 UNL 1 2.605 -1.886 -0.437 1.00 0.00 H +HETATM 22 H8 UNL 1 -3.099 -2.390 -0.516 1.00 0.00 H +HETATM 23 H9 UNL 1 -4.897 -0.690 -0.234 1.00 0.00 H +HETATM 24 H10 UNL 1 -4.328 1.686 0.174 1.00 0.00 H +HETATM 25 H11 UNL 1 -1.958 2.416 0.307 1.00 0.00 H +CONECT 1 2 15 16 +CONECT 2 3 3 10 +CONECT 3 4 17 +CONECT 4 5 5 18 +CONECT 5 6 9 +CONECT 6 7 14 14 +CONECT 7 8 11 11 +CONECT 8 9 19 20 +CONECT 9 10 10 +CONECT 10 21 +CONECT 11 12 22 +CONECT 12 13 13 23 +CONECT 13 14 24 +CONECT 14 25 +END diff --git a/structures_3d/CFRFHWQYWJMEJN-UHFFFAOYSA-N.sdf b/structures_3d/CFRFHWQYWJMEJN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f72a5d09fdb586b809909640c7b58713335ee262 --- /dev/null +++ b/structures_3d/CFRFHWQYWJMEJN-UHFFFAOYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 4.4042 0.0732 -0.1584 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0151 0.1998 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4405 1.4768 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0514 1.6577 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2410 0.5498 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2008 0.4236 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5323 -0.9294 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2737 -1.7617 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8120 -0.7222 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1866 -0.9044 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8496 -1.3497 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8527 -0.3915 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5297 0.9568 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1963 1.3728 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7525 -0.8562 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9301 0.8001 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0822 2.3492 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6323 2.6487 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2230 -2.5208 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2134 -2.2081 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6052 -1.8857 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0993 -2.3900 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8970 -0.6900 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3278 1.6857 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9576 2.4156 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 7 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 10 2 1 0 + 9 5 1 0 + 14 6 2 0 + 1 15 1 0 + 1 16 1 0 + 3 17 1 0 + 4 18 1 0 + 8 19 1 0 + 8 20 1 0 + 10 21 1 0 + 11 22 1 0 + 12 23 1 0 + 13 24 1 0 + 14 25 1 0 +M END diff --git a/structures_3d/CFRFHWQYWJMEJN-UHFFFAOYSA-N.xyz b/structures_3d/CFRFHWQYWJMEJN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e8a678804dd2ddaf014c0b12d1daf6c9ec67d80b --- /dev/null +++ b/structures_3d/CFRFHWQYWJMEJN-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +N 4.404217 0.073163 -0.158386 +C 3.015136 0.199831 -0.016512 +C 2.440511 1.476845 0.134925 +C 1.051370 1.657680 0.164931 +C 0.241038 0.549782 -0.001066 +C -1.200761 0.423570 -0.028153 +C -1.532318 -0.929393 -0.260128 +C -0.273655 -1.761686 -0.398914 +C 0.812038 -0.722195 -0.210516 +C 2.186649 -0.904433 -0.241557 +C -2.849647 -1.349709 -0.337296 +C -3.852692 -0.391538 -0.177990 +C -3.529682 0.956787 0.053001 +C -2.196343 1.372836 0.129229 +H 4.752502 -0.856169 0.054346 +H 4.930070 0.800139 0.316268 +H 3.082229 2.349185 0.231537 +H 0.632269 2.648660 0.299065 +H -0.222990 -2.520811 0.387008 +H -0.213427 -2.208052 -1.395766 +H 2.605174 -1.885685 -0.436831 +H -3.099320 -2.390016 -0.516477 +H -4.897039 -0.690025 -0.233574 +H -4.327771 1.685665 0.173508 +H -1.957558 2.415569 0.307485 diff --git a/structures_3d/CHJJGSNFBQVOTG-UHFFFAOYSA-O.pdb b/structures_3d/CHJJGSNFBQVOTG-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5f91e65471762b91a1e6e930e3f28e7390b3d318 --- /dev/null +++ b/structures_3d/CHJJGSNFBQVOTG-UHFFFAOYSA-O.pdb @@ -0,0 +1,19 @@ +HETATM 1 C1 UNL 1 1.775 -0.198 0.324 1.00 0.00 C +HETATM 2 N1 UNL 1 0.375 -0.574 0.514 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -0.661 0.031 -0.084 1.00 0.00 C +HETATM 4 N2 UNL 1 -1.904 -0.396 0.163 1.00 0.00 N +HETATM 5 N3 UNL 1 -0.492 1.053 -0.926 1.00 0.00 N +HETATM 6 H1 UNL 1 2.394 -0.862 0.935 1.00 0.00 H +HETATM 7 H2 UNL 1 2.052 -0.329 -0.725 1.00 0.00 H +HETATM 8 H3 UNL 1 1.929 0.830 0.658 1.00 0.00 H +HETATM 9 H4 UNL 1 0.173 -1.343 1.141 1.00 0.00 H +HETATM 10 H5 UNL 1 -2.707 0.039 -0.273 1.00 0.00 H +HETATM 11 H6 UNL 1 -2.088 -1.167 0.792 1.00 0.00 H +HETATM 12 H7 UNL 1 -1.275 1.508 -1.377 1.00 0.00 H +HETATM 13 H8 UNL 1 0.430 1.408 -1.142 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 3 9 +CONECT 3 4 5 +CONECT 4 10 11 +CONECT 5 12 13 +END diff --git a/structures_3d/CHJJGSNFBQVOTG-UHFFFAOYSA-O.sdf b/structures_3d/CHJJGSNFBQVOTG-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ef9d9716a3c1669cf65d5b893f1e4ed7975f266c --- /dev/null +++ b/structures_3d/CHJJGSNFBQVOTG-UHFFFAOYSA-O.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 12 0 0 0 0 0 0 0 0999 V2000 + 1.7749 -0.1983 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3752 -0.5738 0.5141 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6615 0.0307 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9036 -0.3962 0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4924 1.0530 -0.9261 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3938 -0.8616 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0518 -0.3288 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9288 0.8304 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1730 -1.3430 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7070 0.0385 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0876 -1.1669 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2752 1.5078 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4298 1.4082 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 3 + 3 4 1 0 + 3 5 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 4 10 1 0 + 4 11 1 0 + 5 12 1 0 + 5 13 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/CHJJGSNFBQVOTG-UHFFFAOYSA-O.xyz b/structures_3d/CHJJGSNFBQVOTG-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c90b3355a960c53c04368e7e1ed4462151ea0886 --- /dev/null +++ b/structures_3d/CHJJGSNFBQVOTG-UHFFFAOYSA-O.xyz @@ -0,0 +1,15 @@ +13 + +C 1.774919 -0.198347 0.323910 +N 0.375182 -0.573839 0.514140 +C -0.661481 0.030682 -0.084488 +N -1.903563 -0.396155 0.162770 +N -0.492401 1.053032 -0.926058 +H 2.393792 -0.861584 0.934598 +H 2.051786 -0.328802 -0.725056 +H 1.928845 0.830419 0.658500 +H 0.173035 -1.342978 1.140611 +H -2.707044 0.038547 -0.272852 +H -2.087640 -1.166903 0.792204 +H -1.275238 1.507768 -1.376628 +H 0.429809 1.408158 -1.141652 diff --git a/structures_3d/CHZCERSEMVWNHL-UHFFFAOYSA-N.pdb b/structures_3d/CHZCERSEMVWNHL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cd53c3554fc30da1ddd6fe9bead9bea8c7ddeb84 --- /dev/null +++ b/structures_3d/CHZCERSEMVWNHL-UHFFFAOYSA-N.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 UNL 1 -1.489 1.053 0.021 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.809 -0.233 0.453 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.820 -1.214 0.519 1.00 0.00 C +HETATM 4 C4 UNL 1 0.491 -0.911 0.152 1.00 0.00 C +HETATM 5 C5 UNL 1 0.823 0.377 -0.283 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.176 1.359 -0.346 1.00 0.00 C +HETATM 7 C7 UNL 1 2.159 0.718 -0.665 1.00 0.00 C +HETATM 8 N1 UNL 1 3.255 0.953 -0.966 1.00 0.00 N +HETATM 9 O1 UNL 1 1.389 -1.940 0.251 1.00 0.00 O +HETATM 10 H1 UNL 1 -2.261 1.817 -0.030 1.00 0.00 H +HETATM 11 H2 UNL 1 -2.830 -0.473 0.740 1.00 0.00 H +HETATM 12 H3 UNL 1 -1.070 -2.217 0.856 1.00 0.00 H +HETATM 13 H4 UNL 1 0.060 2.367 -0.682 1.00 0.00 H +HETATM 14 H5 UNL 1 2.279 -1.656 -0.020 1.00 0.00 H +CONECT 1 2 2 6 10 +CONECT 2 3 11 +CONECT 3 4 4 12 +CONECT 4 5 9 +CONECT 5 6 6 7 +CONECT 6 13 +CONECT 7 8 8 8 +CONECT 9 14 +END diff --git a/structures_3d/CHZCERSEMVWNHL-UHFFFAOYSA-N.sdf b/structures_3d/CHZCERSEMVWNHL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a003619a39445f4367a5bf6fbf0a7b6163d0b1f4 --- /dev/null +++ b/structures_3d/CHZCERSEMVWNHL-UHFFFAOYSA-N.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + -1.4888 1.0532 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8093 -0.2327 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8198 -1.2139 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4914 -0.9111 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8227 0.3770 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1763 1.3585 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1589 0.7175 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2546 0.9529 -0.9659 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3888 -1.9399 0.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2610 1.8174 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8305 -0.4733 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0705 -2.2168 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0604 2.3668 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2793 -1.6557 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 3 0 + 4 9 1 0 + 6 1 1 0 + 1 10 1 0 + 2 11 1 0 + 3 12 1 0 + 6 13 1 0 + 9 14 1 0 +M END diff --git a/structures_3d/CHZCERSEMVWNHL-UHFFFAOYSA-N.xyz b/structures_3d/CHZCERSEMVWNHL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f48b3aec93df74958995d2c837de35c299bc796b --- /dev/null +++ b/structures_3d/CHZCERSEMVWNHL-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C -1.488759 1.053197 0.020768 +C -1.809339 -0.232700 0.452975 +C -0.819835 -1.213897 0.518684 +C 0.491411 -0.911126 0.152483 +C 0.822662 0.377049 -0.282653 +C -0.176266 1.358526 -0.346425 +C 2.158926 0.717502 -0.664868 +N 3.254636 0.952868 -0.965891 +O 1.388829 -1.939902 0.251347 +H -2.261035 1.817429 -0.030076 +H -2.830450 -0.473264 0.739501 +H -1.070455 -2.216802 0.855896 +H 0.060351 2.366807 -0.682168 +H 2.279325 -1.655688 -0.019573 diff --git a/structures_3d/CIEQUPDZKLNIBA-UHFFFAOYSA-N.pdb b/structures_3d/CIEQUPDZKLNIBA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8df60a0be82e7b2b5b989cba7d12990b23b3f0fc --- /dev/null +++ b/structures_3d/CIEQUPDZKLNIBA-UHFFFAOYSA-N.pdb @@ -0,0 +1,177 @@ +HETATM 1 C1 UNL 1 -0.626 1.832 1.741 1.00 0.00 C +HETATM 2 C2 UNL 1 0.513 1.013 1.538 1.00 0.00 C +HETATM 3 C3 UNL 1 1.133 0.387 2.618 1.00 0.00 C +HETATM 4 C4 UNL 1 0.651 0.588 3.912 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.463 1.406 4.150 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.929 1.594 5.461 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.030 2.403 5.727 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.678 3.048 4.684 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.227 2.870 3.374 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.116 2.045 3.068 1.00 0.00 C +HETATM 11 O1 UNL 1 0.920 0.793 0.245 1.00 0.00 O +HETATM 12 C11 UNL 1 2.330 0.839 0.001 1.00 0.00 C +HETATM 13 C12 UNL 1 2.798 -0.554 -0.412 1.00 0.00 C +HETATM 14 C13 UNL 1 4.182 -0.604 -1.058 1.00 0.00 C +HETATM 15 C14 UNL 1 5.347 -0.186 -0.150 1.00 0.00 C +HETATM 16 C15 UNL 1 5.957 1.156 -0.570 1.00 0.00 C +HETATM 17 C16 UNL 1 7.229 1.512 0.202 1.00 0.00 C +HETATM 18 N1 UNL 1 8.394 0.723 -0.292 1.00 0.00 N1+ +HETATM 19 C17 UNL 1 9.002 1.090 -1.444 1.00 0.00 C +HETATM 20 C18 UNL 1 10.117 0.394 -1.913 1.00 0.00 C +HETATM 21 C19 UNL 1 10.646 -0.686 -1.192 1.00 0.00 C +HETATM 22 C20 UNL 1 9.989 -1.035 -0.009 1.00 0.00 C +HETATM 23 C21 UNL 1 8.869 -0.322 0.426 1.00 0.00 C +HETATM 24 C22 UNL 1 11.844 -1.410 -1.665 1.00 0.00 C +HETATM 25 C23 UNL 1 11.881 -2.803 -1.785 1.00 0.00 C +HETATM 26 C24 UNL 1 13.017 -3.451 -2.273 1.00 0.00 C +HETATM 27 N2 UNL 1 14.118 -2.743 -2.617 1.00 0.00 N1+ +HETATM 28 C25 UNL 1 14.132 -1.398 -2.500 1.00 0.00 C +HETATM 29 C26 UNL 1 13.008 -0.715 -2.024 1.00 0.00 C +HETATM 30 C27 UNL 1 15.296 -3.451 -3.166 1.00 0.00 C +HETATM 31 C28 UNL 1 -1.287 2.463 0.569 1.00 0.00 C +HETATM 32 C29 UNL 1 -2.402 1.839 -0.026 1.00 0.00 C +HETATM 33 C30 UNL 1 -3.046 2.400 -1.128 1.00 0.00 C +HETATM 34 C31 UNL 1 -2.576 3.589 -1.670 1.00 0.00 C +HETATM 35 C32 UNL 1 -1.470 4.246 -1.109 1.00 0.00 C +HETATM 36 C33 UNL 1 -1.028 5.459 -1.659 1.00 0.00 C +HETATM 37 C34 UNL 1 0.050 6.148 -1.104 1.00 0.00 C +HETATM 38 C35 UNL 1 0.706 5.632 0.003 1.00 0.00 C +HETATM 39 C36 UNL 1 0.277 4.423 0.559 1.00 0.00 C +HETATM 40 C37 UNL 1 -0.813 3.695 0.022 1.00 0.00 C +HETATM 41 O2 UNL 1 -2.931 0.714 0.557 1.00 0.00 O +HETATM 42 C38 UNL 1 -2.828 -0.446 -0.271 1.00 0.00 C +HETATM 43 C39 UNL 1 -4.226 -1.047 -0.444 1.00 0.00 C +HETATM 44 C40 UNL 1 -4.716 -1.901 0.736 1.00 0.00 C +HETATM 45 C41 UNL 1 -4.644 -1.282 2.136 1.00 0.00 C +HETATM 46 C42 UNL 1 -5.422 0.020 2.341 1.00 0.00 C +HETATM 47 C43 UNL 1 -6.858 -0.151 2.817 1.00 0.00 C +HETATM 48 N3 UNL 1 -7.739 -0.721 1.766 1.00 0.00 N1+ +HETATM 49 C44 UNL 1 -8.296 -1.942 1.941 1.00 0.00 C +HETATM 50 C45 UNL 1 -9.172 -2.468 0.987 1.00 0.00 C +HETATM 51 C46 UNL 1 -9.490 -1.740 -0.163 1.00 0.00 C +HETATM 52 C47 UNL 1 -8.899 -0.482 -0.308 1.00 0.00 C +HETATM 53 C48 UNL 1 -8.040 0.016 0.671 1.00 0.00 C +HETATM 54 C49 UNL 1 -10.417 -2.272 -1.171 1.00 0.00 C +HETATM 55 C50 UNL 1 -11.773 -2.452 -0.887 1.00 0.00 C +HETATM 56 C51 UNL 1 -12.644 -2.935 -1.869 1.00 0.00 C +HETATM 57 N4 UNL 1 -12.183 -3.248 -3.100 1.00 0.00 N1+ +HETATM 58 C52 UNL 1 -10.872 -3.114 -3.400 1.00 0.00 C +HETATM 59 C53 UNL 1 -9.976 -2.616 -2.452 1.00 0.00 C +HETATM 60 C54 UNL 1 -13.117 -3.769 -4.119 1.00 0.00 C +HETATM 61 H1 UNL 1 1.981 -0.278 2.480 1.00 0.00 H +HETATM 62 H2 UNL 1 1.152 0.092 4.744 1.00 0.00 H +HETATM 63 H3 UNL 1 -0.429 1.105 6.295 1.00 0.00 H +HETATM 64 H4 UNL 1 -2.365 2.543 6.751 1.00 0.00 H +HETATM 65 H5 UNL 1 -3.520 3.701 4.886 1.00 0.00 H +HETATM 66 H6 UNL 1 -2.745 3.404 2.582 1.00 0.00 H +HETATM 67 H7 UNL 1 2.476 1.541 -0.828 1.00 0.00 H +HETATM 68 H8 UNL 1 2.905 1.223 0.853 1.00 0.00 H +HETATM 69 H9 UNL 1 2.075 -0.971 -1.124 1.00 0.00 H +HETATM 70 H10 UNL 1 2.770 -1.228 0.452 1.00 0.00 H +HETATM 71 H11 UNL 1 4.176 -0.017 -1.986 1.00 0.00 H +HETATM 72 H12 UNL 1 4.357 -1.645 -1.358 1.00 0.00 H +HETATM 73 H13 UNL 1 5.041 -0.146 0.900 1.00 0.00 H +HETATM 74 H14 UNL 1 6.120 -0.954 -0.221 1.00 0.00 H +HETATM 75 H15 UNL 1 6.170 1.149 -1.645 1.00 0.00 H +HETATM 76 H16 UNL 1 5.220 1.949 -0.397 1.00 0.00 H +HETATM 77 H17 UNL 1 7.120 1.346 1.278 1.00 0.00 H +HETATM 78 H18 UNL 1 7.488 2.571 0.056 1.00 0.00 H +HETATM 79 H19 UNL 1 8.590 1.937 -1.991 1.00 0.00 H +HETATM 80 H20 UNL 1 10.570 0.710 -2.853 1.00 0.00 H +HETATM 81 H21 UNL 1 10.347 -1.856 0.607 1.00 0.00 H +HETATM 82 H22 UNL 1 8.353 -0.567 1.348 1.00 0.00 H +HETATM 83 H23 UNL 1 11.013 -3.407 -1.530 1.00 0.00 H +HETATM 84 H24 UNL 1 13.057 -4.529 -2.398 1.00 0.00 H +HETATM 85 H25 UNL 1 15.041 -0.873 -2.795 1.00 0.00 H +HETATM 86 H26 UNL 1 13.065 0.371 -1.943 1.00 0.00 H +HETATM 87 H27 UNL 1 16.186 -2.828 -3.044 1.00 0.00 H +HETATM 88 H28 UNL 1 15.426 -4.389 -2.617 1.00 0.00 H +HETATM 89 H29 UNL 1 15.093 -3.637 -4.225 1.00 0.00 H +HETATM 90 H30 UNL 1 -3.924 1.927 -1.556 1.00 0.00 H +HETATM 91 H31 UNL 1 -3.087 4.013 -2.533 1.00 0.00 H +HETATM 92 H32 UNL 1 -1.536 5.896 -2.518 1.00 0.00 H +HETATM 93 H33 UNL 1 0.370 7.095 -1.538 1.00 0.00 H +HETATM 94 H34 UNL 1 1.537 6.175 0.446 1.00 0.00 H +HETATM 95 H35 UNL 1 0.800 4.061 1.442 1.00 0.00 H +HETATM 96 H36 UNL 1 -2.157 -1.160 0.218 1.00 0.00 H +HETATM 97 H37 UNL 1 -2.401 -0.222 -1.256 1.00 0.00 H +HETATM 98 H38 UNL 1 -4.954 -0.249 -0.634 1.00 0.00 H +HETATM 99 H39 UNL 1 -4.218 -1.685 -1.337 1.00 0.00 H +HETATM 100 H40 UNL 1 -4.119 -2.824 0.752 1.00 0.00 H +HETATM 101 H41 UNL 1 -5.742 -2.222 0.522 1.00 0.00 H +HETATM 102 H42 UNL 1 -4.976 -2.032 2.864 1.00 0.00 H +HETATM 103 H43 UNL 1 -3.589 -1.093 2.372 1.00 0.00 H +HETATM 104 H44 UNL 1 -4.905 0.578 3.130 1.00 0.00 H +HETATM 105 H45 UNL 1 -5.379 0.657 1.454 1.00 0.00 H +HETATM 106 H46 UNL 1 -6.912 -0.784 3.709 1.00 0.00 H +HETATM 107 H47 UNL 1 -7.294 0.822 3.079 1.00 0.00 H +HETATM 108 H48 UNL 1 -8.037 -2.491 2.845 1.00 0.00 H +HETATM 109 H49 UNL 1 -9.597 -3.458 1.157 1.00 0.00 H +HETATM 110 H50 UNL 1 -9.126 0.142 -1.174 1.00 0.00 H +HETATM 111 H51 UNL 1 -7.583 0.999 0.584 1.00 0.00 H +HETATM 112 H52 UNL 1 -12.183 -2.195 0.090 1.00 0.00 H +HETATM 113 H53 UNL 1 -13.704 -3.077 -1.675 1.00 0.00 H +HETATM 114 H54 UNL 1 -10.555 -3.394 -4.402 1.00 0.00 H +HETATM 115 H55 UNL 1 -8.926 -2.522 -2.726 1.00 0.00 H +HETATM 116 H56 UNL 1 -13.119 -4.857 -4.034 1.00 0.00 H +HETATM 117 H57 UNL 1 -14.113 -3.358 -3.934 1.00 0.00 H +HETATM 118 H58 UNL 1 -12.776 -3.450 -5.107 1.00 0.00 H +CONECT 1 2 2 10 31 +CONECT 2 3 11 +CONECT 3 4 4 61 +CONECT 4 5 62 +CONECT 5 6 6 10 +CONECT 6 7 63 +CONECT 7 8 8 64 +CONECT 8 9 65 +CONECT 9 10 10 66 +CONECT 11 12 +CONECT 12 13 67 68 +CONECT 13 14 69 70 +CONECT 14 15 71 72 +CONECT 15 16 73 74 +CONECT 16 17 75 76 +CONECT 17 18 77 78 +CONECT 18 19 19 23 +CONECT 19 20 79 +CONECT 20 21 21 80 +CONECT 21 22 24 +CONECT 22 23 23 81 +CONECT 23 82 +CONECT 24 25 25 29 +CONECT 25 26 83 +CONECT 26 27 27 84 +CONECT 27 28 30 +CONECT 28 29 29 85 +CONECT 29 86 +CONECT 30 87 88 89 +CONECT 31 32 32 40 +CONECT 32 33 41 +CONECT 33 34 34 90 +CONECT 34 35 91 +CONECT 35 36 36 40 +CONECT 36 37 92 +CONECT 37 38 38 93 +CONECT 38 39 94 +CONECT 39 40 40 95 +CONECT 41 42 +CONECT 42 43 96 97 +CONECT 43 44 98 99 +CONECT 44 45 100 101 +CONECT 45 46 102 103 +CONECT 46 47 104 105 +CONECT 47 48 106 107 +CONECT 48 49 49 53 +CONECT 49 50 108 +CONECT 50 51 51 109 +CONECT 51 52 54 +CONECT 52 53 53 110 +CONECT 53 111 +CONECT 54 55 55 59 +CONECT 55 56 112 +CONECT 56 57 57 113 +CONECT 57 58 60 +CONECT 58 59 59 114 +CONECT 59 115 +CONECT 60 116 117 118 +END diff --git a/structures_3d/CIEQUPDZKLNIBA-UHFFFAOYSA-N.sdf b/structures_3d/CIEQUPDZKLNIBA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a6dda2de315254ab0dde7277604e6c0ae9bd298f --- /dev/null +++ b/structures_3d/CIEQUPDZKLNIBA-UHFFFAOYSA-N.sdf @@ -0,0 +1,249 @@ + + RDKit 3D + +118125 0 0 0 0 0 0 0 0999 V2000 + -0.6261 1.8320 1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5134 1.0127 1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1327 0.3875 2.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6514 0.5877 3.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4633 1.4064 4.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9292 1.5939 5.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0297 2.4035 5.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6775 3.0477 4.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2265 2.8697 3.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1159 2.0453 3.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9203 0.7935 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3304 0.8395 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7979 -0.5543 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1825 -0.6038 -1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3469 -0.1863 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9568 1.1557 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2293 1.5120 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3944 0.7226 -0.2924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0017 1.0899 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1168 0.3938 -1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6459 -0.6860 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9886 -1.0348 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8687 -0.3216 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8439 -1.4099 -1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8806 -2.8031 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0175 -3.4509 -2.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1176 -2.7427 -2.6168 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1320 -1.3982 -2.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0076 -0.7149 -2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2958 -3.4511 -3.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2873 2.4628 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4020 1.8390 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0463 2.4001 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5757 3.5891 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4703 4.2455 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0278 5.4589 -1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0496 6.1483 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7058 5.6319 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2773 4.4227 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8126 3.6946 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9313 0.7145 0.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8284 -0.4461 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2261 -1.0473 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7162 -1.9013 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6444 -1.2823 2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4216 0.0200 2.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8584 -0.1506 2.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7387 -0.7207 1.7659 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2965 -1.9417 1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1718 -2.4681 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4895 -1.7398 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8987 -0.4823 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0402 0.0163 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4173 -2.2717 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7733 -2.4522 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.6437 -2.9352 -1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1826 -3.2485 -3.0998 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8722 -3.1141 -3.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9757 -2.6164 -2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1174 -3.7686 -4.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9806 -0.2780 2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1524 0.0920 4.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4290 1.1050 6.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3654 2.5433 6.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5205 3.7010 4.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7452 3.4040 2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4763 1.5407 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9047 1.2227 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0749 -0.9707 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7697 -1.2282 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1765 -0.0175 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3572 -1.6454 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0414 -0.1458 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1201 -0.9537 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1704 1.1495 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2196 1.9486 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1199 1.3464 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4876 2.5707 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5904 1.9368 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5696 0.7102 -2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3475 -1.8557 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3527 -0.5673 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0129 -3.4065 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0570 -4.5291 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0412 -0.8730 -2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0650 0.3713 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.1858 -2.8284 -3.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4257 -4.3891 -2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0929 -3.6366 -4.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9235 1.9266 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0867 4.0135 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5359 5.8964 -2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3699 7.0948 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5373 6.1748 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8000 4.0612 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1570 -1.1601 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4006 -0.2215 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9535 -0.2492 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2176 -1.6850 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1188 -2.8238 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7424 -2.2225 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9759 -2.0321 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5893 -1.0929 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9047 0.5779 3.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3789 0.6565 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9120 -0.7838 3.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2944 0.8220 3.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0374 -2.4912 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5971 -3.4582 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1258 0.1420 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5833 0.9989 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1829 -2.1948 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7044 -3.0774 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5545 -3.3940 -4.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9256 -2.5224 -2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1194 -4.8569 -4.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.1129 -3.3578 -3.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7757 -3.4504 -5.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 21 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 27 30 1 0 + 1 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 32 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 49 50 1 0 + 50 51 2 0 + 51 52 1 0 + 52 53 2 0 + 51 54 1 0 + 54 55 2 0 + 55 56 1 0 + 56 57 2 0 + 57 58 1 0 + 58 59 2 0 + 57 60 1 0 + 10 1 1 0 + 23 18 1 0 + 29 24 1 0 + 40 31 1 0 + 53 48 1 0 + 59 54 1 0 + 10 5 1 0 + 40 35 1 0 + 3 61 1 0 + 4 62 1 0 + 6 63 1 0 + 7 64 1 0 + 8 65 1 0 + 9 66 1 0 + 12 67 1 0 + 12 68 1 0 + 13 69 1 0 + 13 70 1 0 + 14 71 1 0 + 14 72 1 0 + 15 73 1 0 + 15 74 1 0 + 16 75 1 0 + 16 76 1 0 + 17 77 1 0 + 17 78 1 0 + 19 79 1 0 + 20 80 1 0 + 22 81 1 0 + 23 82 1 0 + 25 83 1 0 + 26 84 1 0 + 28 85 1 0 + 29 86 1 0 + 30 87 1 0 + 30 88 1 0 + 30 89 1 0 + 33 90 1 0 + 34 91 1 0 + 36 92 1 0 + 37 93 1 0 + 38 94 1 0 + 39 95 1 0 + 42 96 1 0 + 42 97 1 0 + 43 98 1 0 + 43 99 1 0 + 44100 1 0 + 44101 1 0 + 45102 1 0 + 45103 1 0 + 46104 1 0 + 46105 1 0 + 47106 1 0 + 47107 1 0 + 49108 1 0 + 50109 1 0 + 52110 1 0 + 53111 1 0 + 55112 1 0 + 56113 1 0 + 58114 1 0 + 59115 1 0 + 60116 1 0 + 60117 1 0 + 60118 1 0 +M CHG 4 18 1 27 1 48 1 57 1 +M END diff --git a/structures_3d/CIEQUPDZKLNIBA-UHFFFAOYSA-N.xyz b/structures_3d/CIEQUPDZKLNIBA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..336d8d2b8c352ec3a8a64e8360e38e179b0f683d --- /dev/null +++ b/structures_3d/CIEQUPDZKLNIBA-UHFFFAOYSA-N.xyz @@ -0,0 +1,120 @@ +118 + +C -0.626087 1.832042 1.741408 +C 0.513423 1.012704 1.538422 +C 1.132731 0.387456 2.618237 +C 0.651380 0.587741 3.911984 +C -0.463276 1.406354 4.149593 +C -0.929202 1.593922 5.460656 +C -2.029747 2.403451 5.726618 +C -2.677526 3.047653 4.683722 +C -2.226510 2.869695 3.374192 +C -1.115864 2.045304 3.067583 +O 0.920257 0.793484 0.244538 +C 2.330420 0.839480 0.000912 +C 2.797921 -0.554342 -0.411850 +C 4.182455 -0.603784 -1.057903 +C 5.346938 -0.186312 -0.149999 +C 5.956763 1.155657 -0.570275 +C 7.229320 1.512001 0.201971 +N 8.394439 0.722631 -0.292368 +C 9.001656 1.089898 -1.444217 +C 10.116841 0.393794 -1.912629 +C 10.645911 -0.686019 -1.192162 +C 9.988572 -1.034752 -0.008955 +C 8.868733 -0.321621 0.425931 +C 11.843918 -1.409856 -1.665381 +C 11.880634 -2.803123 -1.784900 +C 13.017468 -3.450867 -2.273179 +N 14.117619 -2.742653 -2.616752 +C 14.131975 -1.398200 -2.500220 +C 13.007586 -0.714884 -2.024043 +C 15.295800 -3.451130 -3.165983 +C -1.287277 2.462813 0.569175 +C -2.402048 1.838997 -0.026081 +C -3.046294 2.400100 -1.127999 +C -2.575732 3.589097 -1.669799 +C -1.470314 4.245531 -1.109477 +C -1.027826 5.458850 -1.659412 +C 0.049562 6.148299 -1.104276 +C 0.705788 5.631853 0.002594 +C 0.277291 4.422731 0.558747 +C -0.812626 3.694613 0.021854 +O -2.931341 0.714477 0.557037 +C -2.828433 -0.446090 -0.271341 +C -4.226140 -1.047342 -0.443566 +C -4.716174 -1.901272 0.735743 +C -4.644428 -1.282344 2.136290 +C -5.421576 0.020032 2.340974 +C -6.858449 -0.150648 2.816717 +N -7.738666 -0.720726 1.765860 +C -8.296458 -1.941704 1.940519 +C -9.171779 -2.468098 0.987281 +C -9.489513 -1.739789 -0.163378 +C -8.898686 -0.482252 -0.308359 +C -8.040219 0.016290 0.670740 +C -10.417323 -2.271704 -1.170977 +C -11.773264 -2.452201 -0.887077 +C -12.643689 -2.935210 -1.868861 +N -12.182622 -3.248488 -3.099819 +C -10.872155 -3.114057 -3.400404 +C -9.975679 -2.616397 -2.452447 +C -13.117378 -3.768602 -4.118984 +H 1.980555 -0.278009 2.480187 +H 1.152368 0.091965 4.744223 +H -0.429029 1.104953 6.295297 +H -2.365423 2.543317 6.750753 +H -3.520491 3.700952 4.885748 +H -2.745233 3.404015 2.581652 +H 2.476262 1.540704 -0.828292 +H 2.904699 1.222669 0.852979 +H 2.074914 -0.970720 -1.123518 +H 2.769673 -1.228211 0.452140 +H 4.176453 -0.017479 -1.985665 +H 4.357219 -1.645366 -1.358369 +H 5.041433 -0.145752 0.899962 +H 6.120083 -0.953744 -0.220953 +H 6.170413 1.149495 -1.644974 +H 5.219568 1.948589 -0.397424 +H 7.119914 1.346449 1.277883 +H 7.487563 2.570689 0.055652 +H 8.590434 1.936796 -1.991183 +H 10.569560 0.710188 -2.853240 +H 10.347470 -1.855731 0.606922 +H 8.352690 -0.567299 1.348077 +H 11.012872 -3.406535 -1.529512 +H 13.057013 -4.529070 -2.398010 +H 15.041237 -0.872997 -2.794666 +H 13.065001 0.371258 -1.942691 +H 16.185816 -2.828417 -3.044475 +H 15.425726 -4.389085 -2.617473 +H 15.092918 -3.636608 -4.224961 +H -3.923507 1.926623 -1.555963 +H -3.086670 4.013488 -2.533162 +H -1.535935 5.896423 -2.517702 +H 0.369876 7.094784 -1.538326 +H 1.537329 6.174779 0.446250 +H 0.800044 4.061171 1.442107 +H -2.156988 -1.160101 0.218485 +H -2.400560 -0.221526 -1.256432 +H -4.953522 -0.249227 -0.634331 +H -4.217558 -1.684989 -1.336521 +H -4.118786 -2.823784 0.752313 +H -5.742381 -2.222496 0.522458 +H -4.975878 -2.032055 2.863999 +H -3.589263 -1.092859 2.372190 +H -4.904744 0.577914 3.130167 +H -5.378897 0.656526 1.453886 +H -6.911985 -0.783794 3.709149 +H -7.294354 0.821999 3.078543 +H -8.037414 -2.491220 2.844526 +H -9.597087 -3.458157 1.157488 +H -9.125789 0.141995 -1.174220 +H -7.583328 0.998902 0.583975 +H -12.182883 -2.194849 0.090342 +H -13.704358 -3.077401 -1.675266 +H -10.554547 -3.394048 -4.401864 +H -8.925609 -2.522413 -2.726474 +H -13.119385 -4.856929 -4.033589 +H -14.112936 -3.357835 -3.934328 +H -12.775667 -3.450418 -5.106653 diff --git a/structures_3d/CIWBSHSKHKDKBQ-JLAZNSOCSA-N.pdb b/structures_3d/CIWBSHSKHKDKBQ-JLAZNSOCSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fbb5993a33ba24f50aff487b366d5c567bcba095 --- /dev/null +++ b/structures_3d/CIWBSHSKHKDKBQ-JLAZNSOCSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 1.342 -1.309 -0.033 1.00 0.00 C +HETATM 2 C2 UNL 1 1.300 -0.011 -0.848 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.085 0.657 -0.915 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.719 0.921 0.401 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.910 0.345 0.490 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.131 -0.365 -0.777 1.00 0.00 C +HETATM 7 O1 UNL 1 -3.131 -1.010 -1.032 1.00 0.00 O +HETATM 8 O2 UNL 1 -1.040 -0.194 -1.577 1.00 0.00 O +HETATM 9 O3 UNL 1 -2.766 0.369 1.551 1.00 0.00 O +HETATM 10 O4 UNL 1 -0.094 1.658 1.369 1.00 0.00 O +HETATM 11 O5 UNL 1 2.287 0.889 -0.306 1.00 0.00 O +HETATM 12 O6 UNL 1 2.657 -1.864 -0.090 1.00 0.00 O +HETATM 13 H1 UNL 1 1.123 -1.126 1.024 1.00 0.00 H +HETATM 14 H2 UNL 1 0.640 -2.054 -0.419 1.00 0.00 H +HETATM 15 H3 UNL 1 1.631 -0.244 -1.867 1.00 0.00 H +HETATM 16 H4 UNL 1 -0.012 1.594 -1.480 1.00 0.00 H +HETATM 17 H5 UNL 1 -3.541 -0.165 1.277 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.720 1.720 2.121 1.00 0.00 H +HETATM 19 H7 UNL 1 1.899 1.294 0.497 1.00 0.00 H +HETATM 20 H8 UNL 1 3.270 -1.104 -0.037 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 11 15 +CONECT 3 4 8 16 +CONECT 4 5 5 10 +CONECT 5 6 9 +CONECT 6 7 7 8 +CONECT 9 17 +CONECT 10 18 +CONECT 11 19 +CONECT 12 20 +END diff --git a/structures_3d/CIWBSHSKHKDKBQ-JLAZNSOCSA-N.sdf b/structures_3d/CIWBSHSKHKDKBQ-JLAZNSOCSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..26629ee451d9d6bfdf9b41c01bf1e8efc8f8e774 --- /dev/null +++ b/structures_3d/CIWBSHSKHKDKBQ-JLAZNSOCSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 1.3416 -1.3091 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3004 -0.0110 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0851 0.6567 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7188 0.9207 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9103 0.3454 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1307 -0.3649 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1311 -1.0104 -1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0400 -0.1939 -1.5774 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7661 0.3691 1.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0939 1.6585 1.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2868 0.8888 -0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6571 -1.8643 -0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1234 -1.1265 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6402 -2.0538 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6313 -0.2443 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0122 1.5944 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5414 -0.1648 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7203 1.7196 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8987 1.2939 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2704 -1.1042 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 4 10 1 0 + 2 11 1 0 + 1 12 1 0 + 8 3 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 3 16 1 0 + 9 17 1 0 + 10 18 1 0 + 11 19 1 0 + 12 20 1 0 +M END diff --git a/structures_3d/CIWBSHSKHKDKBQ-JLAZNSOCSA-N.xyz b/structures_3d/CIWBSHSKHKDKBQ-JLAZNSOCSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d9793bc4f45ba27a847ebaaedba77ee4f1779aea --- /dev/null +++ b/structures_3d/CIWBSHSKHKDKBQ-JLAZNSOCSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 1.341642 -1.309109 -0.032564 +C 1.300358 -0.011035 -0.847967 +C -0.085113 0.656718 -0.915278 +C -0.718787 0.920727 0.400835 +C -1.910310 0.345407 0.489686 +C -2.130734 -0.364876 -0.777014 +O -3.131143 -1.010356 -1.032069 +O -1.039960 -0.193876 -1.577364 +O -2.766072 0.369112 1.551016 +O -0.093872 1.658460 1.368792 +O 2.286844 0.888788 -0.305961 +O 2.657089 -1.864335 -0.089569 +H 1.123366 -1.126462 1.024029 +H 0.640228 -2.053806 -0.418912 +H 1.631328 -0.244270 -1.867136 +H -0.012224 1.594389 -1.479534 +H -3.541445 -0.164752 1.276732 +H -0.720331 1.719595 2.121227 +H 1.898708 1.293897 0.496687 +H 3.270428 -1.104215 -0.036542 diff --git a/structures_3d/CJAAPVQEZPAQNI-UHFFFAOYSA-O.pdb b/structures_3d/CJAAPVQEZPAQNI-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d23c5489c5147b1460571df7dd9032d28bdd8cf5 --- /dev/null +++ b/structures_3d/CJAAPVQEZPAQNI-UHFFFAOYSA-O.pdb @@ -0,0 +1,31 @@ +HETATM 1 N1 UNL 1 -2.329 -0.880 0.271 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 -1.365 -0.731 -0.841 1.00 0.00 C +HETATM 3 C2 UNL 1 0.007 -0.420 -0.315 1.00 0.00 C +HETATM 4 C3 UNL 1 0.860 -1.492 0.013 1.00 0.00 C +HETATM 5 C4 UNL 1 2.125 -1.260 0.549 1.00 0.00 C +HETATM 6 C5 UNL 1 2.557 0.043 0.767 1.00 0.00 C +HETATM 7 C6 UNL 1 1.725 1.115 0.449 1.00 0.00 C +HETATM 8 C7 UNL 1 0.445 0.903 -0.087 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.393 2.105 -0.434 1.00 0.00 C +HETATM 10 H1 UNL 1 -2.030 -1.631 0.905 1.00 0.00 H +HETATM 11 H2 UNL 1 -2.368 -0.019 0.829 1.00 0.00 H +HETATM 12 H3 UNL 1 -3.273 -1.094 -0.066 1.00 0.00 H +HETATM 13 H4 UNL 1 -1.749 0.050 -1.503 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.376 -1.673 -1.400 1.00 0.00 H +HETATM 15 H6 UNL 1 0.559 -2.525 -0.155 1.00 0.00 H +HETATM 16 H7 UNL 1 2.783 -2.093 0.789 1.00 0.00 H +HETATM 17 H8 UNL 1 3.548 0.227 1.177 1.00 0.00 H +HETATM 18 H9 UNL 1 2.096 2.126 0.619 1.00 0.00 H +HETATM 19 H10 UNL 1 0.072 3.035 -0.090 1.00 0.00 H +HETATM 20 H11 UNL 1 -0.517 2.175 -1.520 1.00 0.00 H +HETATM 21 H12 UNL 1 -1.375 2.040 0.043 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 13 14 +CONECT 3 4 4 8 +CONECT 4 5 15 +CONECT 5 6 6 16 +CONECT 6 7 17 +CONECT 7 8 8 18 +CONECT 8 9 +CONECT 9 19 20 21 +END diff --git a/structures_3d/CJAAPVQEZPAQNI-UHFFFAOYSA-O.sdf b/structures_3d/CJAAPVQEZPAQNI-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..94a54069546ff3d0c4e72be70cae9367aa5fa2cb --- /dev/null +++ b/structures_3d/CJAAPVQEZPAQNI-UHFFFAOYSA-O.sdf @@ -0,0 +1,48 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -2.3290 -0.8801 0.2712 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3653 -0.7311 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0067 -0.4201 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8596 -1.4918 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1254 -1.2598 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5569 0.0427 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7254 1.1153 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4449 0.9029 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3929 2.1050 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0302 -1.6314 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3685 -0.0185 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2735 -1.0944 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7492 0.0503 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3757 -1.6734 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5589 -2.5252 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7827 -2.0933 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5482 0.2268 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0956 2.1262 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0723 3.0348 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5170 2.1754 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3753 2.0397 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 8 3 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 4 15 1 0 + 5 16 1 0 + 6 17 1 0 + 7 18 1 0 + 9 19 1 0 + 9 20 1 0 + 9 21 1 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/CJAAPVQEZPAQNI-UHFFFAOYSA-O.xyz b/structures_3d/CJAAPVQEZPAQNI-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7be77099b1c231bc4af2db423ce8b6a6489cf6ef --- /dev/null +++ b/structures_3d/CJAAPVQEZPAQNI-UHFFFAOYSA-O.xyz @@ -0,0 +1,23 @@ +21 + +N -2.329036 -0.880056 0.271159 +C -1.365277 -0.731102 -0.841244 +C 0.006726 -0.420122 -0.315162 +C 0.859586 -1.491831 0.013387 +C 2.125387 -1.259826 0.548667 +C 2.556892 0.042690 0.766917 +C 1.725408 1.115294 0.449066 +C 0.444898 0.902928 -0.086741 +C -0.392920 2.105049 -0.434460 +H -2.030161 -1.631354 0.904691 +H -2.368493 -0.018536 0.828760 +H -3.273485 -1.094368 -0.066347 +H -1.749227 0.050322 -1.503330 +H -1.375679 -1.673421 -1.399544 +H 0.558855 -2.525165 -0.155097 +H 2.782749 -2.093346 0.789332 +H 3.548238 0.226758 1.176995 +H 2.095601 2.126227 0.619365 +H 0.072277 3.034810 -0.089841 +H -0.517025 2.175371 -1.519623 +H -1.375314 2.039677 0.043051 diff --git a/structures_3d/CJUMAFVKTCBCJK-UHFFFAOYSA-N.pdb b/structures_3d/CJUMAFVKTCBCJK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e2f2243d1ddb7b67bae9a657d894638b79b53dd4 --- /dev/null +++ b/structures_3d/CJUMAFVKTCBCJK-UHFFFAOYSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 -3.959 0.294 1.269 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.175 -0.843 1.455 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.197 -1.179 0.518 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.000 -0.383 -0.619 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.785 0.766 -0.789 1.00 0.00 C +HETATM 6 C6 UNL 1 -3.763 1.100 0.149 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.930 -0.735 -1.620 1.00 0.00 C +HETATM 8 O1 UNL 1 0.252 0.026 -1.347 1.00 0.00 O +HETATM 9 C8 UNL 1 1.203 -0.611 -0.630 1.00 0.00 C +HETATM 10 O2 UNL 1 1.151 -1.762 -0.224 1.00 0.00 O +HETATM 11 N1 UNL 1 2.243 0.235 -0.420 1.00 0.00 N +HETATM 12 C9 UNL 1 3.372 -0.128 0.409 1.00 0.00 C +HETATM 13 C10 UNL 1 4.392 0.993 0.425 1.00 0.00 C +HETATM 14 O3 UNL 1 4.261 2.103 -0.069 1.00 0.00 O +HETATM 15 O4 UNL 1 5.521 0.664 1.084 1.00 0.00 O +HETATM 16 H1 UNL 1 -4.719 0.555 2.001 1.00 0.00 H +HETATM 17 H2 UNL 1 -3.321 -1.468 2.333 1.00 0.00 H +HETATM 18 H3 UNL 1 -1.582 -2.062 0.681 1.00 0.00 H +HETATM 19 H4 UNL 1 -2.634 1.410 -1.653 1.00 0.00 H +HETATM 20 H5 UNL 1 -4.369 1.991 0.009 1.00 0.00 H +HETATM 21 H6 UNL 1 -0.744 -1.815 -1.648 1.00 0.00 H +HETATM 22 H7 UNL 1 -1.268 -0.465 -2.628 1.00 0.00 H +HETATM 23 H8 UNL 1 2.133 1.194 -0.728 1.00 0.00 H +HETATM 24 H9 UNL 1 3.012 -0.310 1.426 1.00 0.00 H +HETATM 25 H10 UNL 1 3.824 -1.036 0.000 1.00 0.00 H +HETATM 26 H11 UNL 1 6.080 1.467 1.024 1.00 0.00 H +CONECT 1 2 2 6 16 +CONECT 2 3 17 +CONECT 3 4 4 18 +CONECT 4 5 7 +CONECT 5 6 6 19 +CONECT 6 20 +CONECT 7 8 21 22 +CONECT 8 9 +CONECT 9 10 10 11 +CONECT 11 12 23 +CONECT 12 13 24 25 +CONECT 13 14 14 15 +CONECT 15 26 +END diff --git a/structures_3d/CJUMAFVKTCBCJK-UHFFFAOYSA-N.sdf b/structures_3d/CJUMAFVKTCBCJK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e9f008b3a151bdca5dfd3228fc37018aef8dd856 --- /dev/null +++ b/structures_3d/CJUMAFVKTCBCJK-UHFFFAOYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 26 0 0 0 0 0 0 0 0999 V2000 + -3.9591 0.2937 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1749 -0.8433 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1968 -1.1785 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9997 -0.3826 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7848 0.7663 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7628 1.0997 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9303 -0.7346 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2519 0.0257 -1.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2033 -0.6114 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1511 -1.7622 -0.2236 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2435 0.2349 -0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3723 -0.1277 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3921 0.9930 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2606 2.1026 -0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5210 0.6640 1.0836 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7192 0.5548 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3207 -1.4678 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5820 -2.0623 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6344 1.4098 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3687 1.9909 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7439 -1.8154 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2676 -0.4649 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1330 1.1941 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0119 -0.3096 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8244 -1.0363 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0800 1.4674 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 6 1 1 0 + 1 16 1 0 + 2 17 1 0 + 3 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 11 23 1 0 + 12 24 1 0 + 12 25 1 0 + 15 26 1 0 +M END diff --git a/structures_3d/CJUMAFVKTCBCJK-UHFFFAOYSA-N.xyz b/structures_3d/CJUMAFVKTCBCJK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..88ec7b0771294668554e3760a361e43f8b6b3d38 --- /dev/null +++ b/structures_3d/CJUMAFVKTCBCJK-UHFFFAOYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -3.959115 0.293693 1.269438 +C -3.174876 -0.843340 1.455111 +C -2.196811 -1.178545 0.517637 +C -1.999662 -0.382604 -0.619169 +C -2.784772 0.766302 -0.789070 +C -3.762791 1.099697 0.149421 +C -0.930269 -0.734634 -1.620446 +O 0.251860 0.025730 -1.347264 +C 1.203274 -0.611428 -0.629678 +O 1.151059 -1.762206 -0.223555 +N 2.243499 0.234899 -0.420107 +C 3.372341 -0.127714 0.409206 +C 4.392054 0.992968 0.425400 +O 4.260588 2.102594 -0.069383 +O 5.520997 0.663952 1.083573 +H -4.719168 0.554801 2.000948 +H -3.320735 -1.467830 2.332598 +H -1.582004 -2.062291 0.680938 +H -2.634407 1.409792 -1.653059 +H -4.368733 1.990902 0.008845 +H -0.743936 -1.815429 -1.648233 +H -1.267629 -0.464941 -2.628185 +H 2.132989 1.194092 -0.728274 +H 3.011871 -0.309619 1.425909 +H 3.824403 -1.036258 0.000406 +H 6.079973 1.467419 1.023674 diff --git a/structures_3d/CKHJYUSOUQDYEN-UHFFFAOYSA-N.pdb b/structures_3d/CKHJYUSOUQDYEN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e0e662d2dc0f85c3fa2361cc52a65689acc98e3 --- /dev/null +++ b/structures_3d/CKHJYUSOUQDYEN-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 GA1 UNL 1 0.000 0.000 0.000 1.00 0.00 GA3+ +END diff --git a/structures_3d/CKHJYUSOUQDYEN-UHFFFAOYSA-N.sdf b/structures_3d/CKHJYUSOUQDYEN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..764e3efd835ebfdcaecd4ca729c10ecd2f89e362 --- /dev/null +++ b/structures_3d/CKHJYUSOUQDYEN-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Ga 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 3 +M END diff --git a/structures_3d/CKHJYUSOUQDYEN-UHFFFAOYSA-N.xyz b/structures_3d/CKHJYUSOUQDYEN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..34b9d044022f05699cbb7af10058e10917dc41f9 --- /dev/null +++ b/structures_3d/CKHJYUSOUQDYEN-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Ga 0.000000 0.000000 0.000000 diff --git a/structures_3d/CKLHRQNQYIJFFX-UHFFFAOYSA-K.pdb b/structures_3d/CKLHRQNQYIJFFX-UHFFFAOYSA-K.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bbece511dcf9b8cdf04facd31b161410b54b058c --- /dev/null +++ b/structures_3d/CKLHRQNQYIJFFX-UHFFFAOYSA-K.pdb @@ -0,0 +1,7 @@ +HETATM 1 CL1 UNL 1 -0.777 1.924 0.086 1.00 0.00 CL +HETATM 2 YB1 UNL 1 0.579 0.007 0.996 1.00 0.00 YB +HETATM 3 CL2 UNL 1 1.772 -0.459 -0.711 1.00 0.00 CL +HETATM 4 CL3 UNL 1 -1.574 -1.472 0.012 1.00 0.00 CL +CONECT 1 2 +CONECT 2 3 4 +END diff --git a/structures_3d/CKLHRQNQYIJFFX-UHFFFAOYSA-K.sdf b/structures_3d/CKLHRQNQYIJFFX-UHFFFAOYSA-K.sdf new file mode 100644 index 0000000000000000000000000000000000000000..18924e3075ab5ebaa6d43c7401540942e51bc131 --- /dev/null +++ b/structures_3d/CKLHRQNQYIJFFX-UHFFFAOYSA-K.sdf @@ -0,0 +1,12 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.7765 1.9245 0.0861 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5785 0.0074 0.9964 Yb 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7715 -0.4594 -0.7109 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5735 -1.4725 0.0125 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 +M END diff --git a/structures_3d/CKLHRQNQYIJFFX-UHFFFAOYSA-K.xyz b/structures_3d/CKLHRQNQYIJFFX-UHFFFAOYSA-K.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d3b7d51015217ef599aa8ada06063b386f6bbee6 --- /dev/null +++ b/structures_3d/CKLHRQNQYIJFFX-UHFFFAOYSA-K.xyz @@ -0,0 +1,6 @@ +4 + +Cl -0.776538 1.924465 0.086150 +Yb 0.578530 0.007369 0.996401 +Cl 1.771546 -0.459378 -0.710942 +Cl -1.573538 -1.472457 0.012466 diff --git a/structures_3d/CKLJMWTZIZZHCS-REOHCLBHSA-N.pdb b/structures_3d/CKLJMWTZIZZHCS-REOHCLBHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c645d39ad834634eaec9da9048f5d96f711b32c4 --- /dev/null +++ b/structures_3d/CKLJMWTZIZZHCS-REOHCLBHSA-N.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 0.821 -0.376 0.519 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.302 -0.567 -0.494 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.312 0.576 -0.353 1.00 0.00 C +HETATM 4 O1 UNL 1 -1.303 1.627 -0.974 1.00 0.00 O +HETATM 5 O2 UNL 1 -2.230 0.362 0.618 1.00 0.00 O +HETATM 6 N1 UNL 1 -0.982 -1.873 -0.303 1.00 0.00 N +HETATM 7 C4 UNL 1 1.547 0.917 0.285 1.00 0.00 C +HETATM 8 O3 UNL 1 1.640 1.837 1.080 1.00 0.00 O +HETATM 9 O4 UNL 1 2.147 0.974 -0.916 1.00 0.00 O +HETATM 10 H1 UNL 1 0.427 -0.358 1.543 1.00 0.00 H +HETATM 11 H2 UNL 1 1.553 -1.190 0.470 1.00 0.00 H +HETATM 12 H3 UNL 1 0.077 -0.545 -1.521 1.00 0.00 H +HETATM 13 H4 UNL 1 -2.789 1.167 0.589 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.553 -1.812 0.545 1.00 0.00 H +HETATM 15 H6 UNL 1 -0.295 -2.606 -0.145 1.00 0.00 H +HETATM 16 H7 UNL 1 2.555 1.867 -0.943 1.00 0.00 H +CONECT 1 2 7 10 11 +CONECT 2 3 6 12 +CONECT 3 4 4 5 +CONECT 5 13 +CONECT 6 14 15 +CONECT 7 8 8 9 +CONECT 9 16 +END diff --git a/structures_3d/CKLJMWTZIZZHCS-REOHCLBHSA-N.sdf b/structures_3d/CKLJMWTZIZZHCS-REOHCLBHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f5f12d471016f066382bac3733a2d86046440e79 --- /dev/null +++ b/structures_3d/CKLJMWTZIZZHCS-REOHCLBHSA-N.sdf @@ -0,0 +1,36 @@ + + RDKit 3D + + 16 15 0 0 0 0 0 0 0 0999 V2000 + 0.8205 -0.3758 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3022 -0.5667 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3125 0.5762 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3034 1.6267 -0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2299 0.3622 0.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9825 -1.8727 -0.3033 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5471 0.9168 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6403 1.8369 1.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1475 0.9742 -0.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4266 -0.3576 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5526 -1.1903 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0772 -0.5450 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7892 1.1671 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5527 -1.8124 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2946 -2.6063 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5551 1.8666 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 1 7 1 0 + 7 8 2 0 + 7 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 5 13 1 0 + 6 14 1 0 + 6 15 1 0 + 9 16 1 0 +M END diff --git a/structures_3d/CKLJMWTZIZZHCS-REOHCLBHSA-N.xyz b/structures_3d/CKLJMWTZIZZHCS-REOHCLBHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9177b310321076559a9bbdadbcc87b8079281881 --- /dev/null +++ b/structures_3d/CKLJMWTZIZZHCS-REOHCLBHSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C 0.820505 -0.375773 0.519363 +C -0.302249 -0.566715 -0.493590 +C -1.312476 0.576164 -0.352958 +O -1.303371 1.626738 -0.974048 +O -2.229859 0.362239 0.617917 +N -0.982469 -1.872706 -0.303307 +C 1.547087 0.916848 0.285272 +O 1.640318 1.836850 1.079720 +O 2.147471 0.974201 -0.916004 +H 0.426604 -0.357595 1.543292 +H 1.552567 -1.190279 0.469632 +H 0.077248 -0.545028 -1.521076 +H -2.789187 1.167057 0.589161 +H -1.552731 -1.812351 0.544613 +H -0.294600 -2.606274 -0.144999 +H 2.555140 1.866622 -0.942988 diff --git a/structures_3d/CKLJMWTZIZZHCS-UHFFFAOYSA-M.pdb b/structures_3d/CKLJMWTZIZZHCS-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..af651b1db034f958a798dac824e32e65cbcb6b8c --- /dev/null +++ b/structures_3d/CKLJMWTZIZZHCS-UHFFFAOYSA-M.pdb @@ -0,0 +1,23 @@ +HETATM 1 O1 UNL 1 -0.885 2.130 0.317 1.00 0.00 O1- +HETATM 2 C1 UNL 1 -1.597 1.278 -0.280 1.00 0.00 C +HETATM 3 O2 UNL 1 -2.621 1.459 -0.999 1.00 0.00 O +HETATM 4 C2 UNL 1 -1.187 -0.185 -0.126 1.00 0.00 C +HETATM 5 C3 UNL 1 0.114 -0.331 0.649 1.00 0.00 C +HETATM 6 C4 UNL 1 1.307 0.392 -0.000 1.00 0.00 C +HETATM 7 O3 UNL 1 2.327 0.749 0.578 1.00 0.00 O +HETATM 8 O4 UNL 1 1.257 0.445 -1.349 1.00 0.00 O +HETATM 9 N1 UNL 1 0.457 -1.781 0.783 1.00 0.00 N +HETATM 10 H1 UNL 1 -1.105 -0.625 -1.128 1.00 0.00 H +HETATM 11 H2 UNL 1 -1.998 -0.709 0.396 1.00 0.00 H +HETATM 12 H3 UNL 1 -0.008 0.084 1.657 1.00 0.00 H +HETATM 13 H4 UNL 1 1.983 1.061 -1.565 1.00 0.00 H +HETATM 14 H5 UNL 1 1.372 -1.828 1.231 1.00 0.00 H +HETATM 15 H6 UNL 1 0.583 -2.140 -0.164 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 10 11 +CONECT 5 6 9 12 +CONECT 6 7 7 8 +CONECT 8 13 +CONECT 9 14 15 +END diff --git a/structures_3d/CKLJMWTZIZZHCS-UHFFFAOYSA-M.sdf b/structures_3d/CKLJMWTZIZZHCS-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4d99be9ba4436d3e67332fa602e74b8a01b2cfd3 --- /dev/null +++ b/structures_3d/CKLJMWTZIZZHCS-UHFFFAOYSA-M.sdf @@ -0,0 +1,35 @@ + + RDKit 3D + + 15 14 0 0 0 0 0 0 0 0999 V2000 + -0.8845 2.1304 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5973 1.2777 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6208 1.4594 -0.9992 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1871 -0.1852 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1141 -0.3313 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3067 0.3917 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3268 0.7492 0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2570 0.4452 -1.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4569 -1.7809 0.7828 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1045 -0.6253 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9977 -0.7085 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0077 0.0843 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9833 1.0612 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3720 -1.8277 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5829 -2.1402 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 4 10 1 0 + 4 11 1 0 + 5 12 1 0 + 8 13 1 0 + 9 14 1 0 + 9 15 1 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/CKLJMWTZIZZHCS-UHFFFAOYSA-M.xyz b/structures_3d/CKLJMWTZIZZHCS-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..155266ae892bc53321dbcf35f3f6c20207a838a2 --- /dev/null +++ b/structures_3d/CKLJMWTZIZZHCS-UHFFFAOYSA-M.xyz @@ -0,0 +1,17 @@ +15 + +O -0.884508 2.130351 0.317457 +C -1.597310 1.277676 -0.280127 +O -2.620818 1.459388 -0.999200 +C -1.187065 -0.185195 -0.126110 +C 0.114095 -0.331259 0.649246 +C 1.306686 0.391729 -0.000031 +O 2.326790 0.749235 0.578185 +O 1.257022 0.445163 -1.349084 +N 0.456864 -1.780920 0.782789 +H -1.104537 -0.625263 -1.128048 +H -1.997722 -0.708549 0.396246 +H -0.007717 0.084331 1.656774 +H 1.983266 1.061209 -1.565267 +H 1.372010 -1.827735 1.230765 +H 0.582943 -2.140160 -0.163595 diff --git a/structures_3d/CKNHQPNMWDRFAL-UHFFFAOYSA-N.pdb b/structures_3d/CKNHQPNMWDRFAL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2470c86ac2c6811bad04db1e967e1fd032d78c74 --- /dev/null +++ b/structures_3d/CKNHQPNMWDRFAL-UHFFFAOYSA-N.pdb @@ -0,0 +1,113 @@ +HETATM 1 N1 UNL 1 -4.540 -0.091 5.241 1.00 0.00 N +HETATM 2 C1 UNL 1 -3.934 -0.358 3.942 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.874 0.926 3.115 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.174 0.742 1.763 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.946 -0.169 0.803 1.00 0.00 C +HETATM 6 C5 UNL 1 -3.391 -0.159 -0.628 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.108 -1.013 -0.746 1.00 0.00 C +HETATM 8 O1 UNL 1 -2.132 -2.178 -1.146 1.00 0.00 O +HETATM 9 N2 UNL 1 -0.957 -0.400 -0.330 1.00 0.00 N +HETATM 10 C7 UNL 1 0.346 -1.064 -0.343 1.00 0.00 C +HETATM 11 C8 UNL 1 1.184 -0.488 0.819 1.00 0.00 C +HETATM 12 O2 UNL 1 0.776 0.426 1.537 1.00 0.00 O +HETATM 13 N3 UNL 1 2.401 -1.092 1.025 1.00 0.00 N +HETATM 14 C9 UNL 1 3.346 -0.598 2.020 1.00 0.00 C +HETATM 15 C10 UNL 1 4.766 -0.893 1.503 1.00 0.00 C +HETATM 16 O3 UNL 1 4.967 -1.578 0.500 1.00 0.00 O +HETATM 17 N4 UNL 1 5.781 -0.330 2.236 1.00 0.00 N +HETATM 18 C11 UNL 1 7.193 -0.548 1.923 1.00 0.00 C +HETATM 19 C12 UNL 1 8.062 -0.252 3.148 1.00 0.00 C +HETATM 20 O4 UNL 1 9.276 -0.353 3.220 1.00 0.00 O +HETATM 21 O5 UNL 1 7.355 0.175 4.223 1.00 0.00 O +HETATM 22 C13 UNL 1 7.636 0.333 0.762 1.00 0.00 C +HETATM 23 C14 UNL 1 3.101 -1.257 3.371 1.00 0.00 C +HETATM 24 C15 UNL 1 1.045 -0.960 -1.708 1.00 0.00 C +HETATM 25 C16 UNL 1 1.489 0.427 -2.070 1.00 0.00 C +HETATM 26 C17 UNL 1 2.743 0.966 -1.848 1.00 0.00 C +HETATM 27 N5 UNL 1 2.742 2.259 -2.296 1.00 0.00 N +HETATM 28 C18 UNL 1 1.514 2.579 -2.823 1.00 0.00 C +HETATM 29 C19 UNL 1 0.711 1.443 -2.713 1.00 0.00 C +HETATM 30 C20 UNL 1 -0.606 1.506 -3.210 1.00 0.00 C +HETATM 31 C21 UNL 1 -1.078 2.696 -3.774 1.00 0.00 C +HETATM 32 C22 UNL 1 -0.255 3.815 -3.859 1.00 0.00 C +HETATM 33 C23 UNL 1 1.061 3.777 -3.389 1.00 0.00 C +HETATM 34 N6 UNL 1 -4.365 -0.779 -1.530 1.00 0.00 N +HETATM 35 C24 UNL 1 -4.488 -0.344 -2.835 1.00 0.00 C +HETATM 36 O6 UNL 1 -4.024 0.721 -3.232 1.00 0.00 O +HETATM 37 C25 UNL 1 -5.301 -1.279 -3.753 1.00 0.00 C +HETATM 38 N7 UNL 1 -4.901 -2.689 -3.570 1.00 0.00 N +HETATM 39 C26 UNL 1 -6.791 -1.121 -3.481 1.00 0.00 C +HETATM 40 H1 UNL 1 -5.491 0.252 5.114 1.00 0.00 H +HETATM 41 H2 UNL 1 -4.616 -0.962 5.765 1.00 0.00 H +HETATM 42 H3 UNL 1 -2.925 -0.755 4.093 1.00 0.00 H +HETATM 43 H4 UNL 1 -4.523 -1.123 3.428 1.00 0.00 H +HETATM 44 H5 UNL 1 -3.327 1.693 3.678 1.00 0.00 H +HETATM 45 H6 UNL 1 -4.886 1.318 2.952 1.00 0.00 H +HETATM 46 H7 UNL 1 -3.053 1.730 1.304 1.00 0.00 H +HETATM 47 H8 UNL 1 -2.169 0.344 1.938 1.00 0.00 H +HETATM 48 H9 UNL 1 -4.993 0.161 0.777 1.00 0.00 H +HETATM 49 H10 UNL 1 -3.951 -1.196 1.188 1.00 0.00 H +HETATM 50 H11 UNL 1 -3.180 0.862 -0.963 1.00 0.00 H +HETATM 51 H12 UNL 1 -0.953 0.583 -0.075 1.00 0.00 H +HETATM 52 H13 UNL 1 0.176 -2.125 -0.118 1.00 0.00 H +HETATM 53 H14 UNL 1 2.779 -1.740 0.338 1.00 0.00 H +HETATM 54 H15 UNL 1 3.234 0.490 2.104 1.00 0.00 H +HETATM 55 H16 UNL 1 5.583 0.159 3.105 1.00 0.00 H +HETATM 56 H17 UNL 1 7.321 -1.607 1.673 1.00 0.00 H +HETATM 57 H18 UNL 1 8.045 0.315 4.908 1.00 0.00 H +HETATM 58 H19 UNL 1 8.693 0.168 0.525 1.00 0.00 H +HETATM 59 H20 UNL 1 7.514 1.395 1.004 1.00 0.00 H +HETATM 60 H21 UNL 1 7.052 0.128 -0.141 1.00 0.00 H +HETATM 61 H22 UNL 1 3.249 -2.341 3.312 1.00 0.00 H +HETATM 62 H23 UNL 1 3.783 -0.871 4.134 1.00 0.00 H +HETATM 63 H24 UNL 1 2.076 -1.080 3.715 1.00 0.00 H +HETATM 64 H25 UNL 1 0.378 -1.338 -2.494 1.00 0.00 H +HETATM 65 H26 UNL 1 1.923 -1.620 -1.721 1.00 0.00 H +HETATM 66 H27 UNL 1 3.635 0.540 -1.405 1.00 0.00 H +HETATM 67 H28 UNL 1 3.529 2.891 -2.255 1.00 0.00 H +HETATM 68 H29 UNL 1 -1.261 0.641 -3.166 1.00 0.00 H +HETATM 69 H30 UNL 1 -2.099 2.738 -4.148 1.00 0.00 H +HETATM 70 H31 UNL 1 -0.640 4.730 -4.303 1.00 0.00 H +HETATM 71 H32 UNL 1 1.702 4.649 -3.463 1.00 0.00 H +HETATM 72 H33 UNL 1 -4.458 -1.781 -1.413 1.00 0.00 H +HETATM 73 H34 UNL 1 -5.079 -0.998 -4.788 1.00 0.00 H +HETATM 74 H35 UNL 1 -3.882 -2.753 -3.518 1.00 0.00 H +HETATM 75 H36 UNL 1 -5.281 -3.076 -2.711 1.00 0.00 H +HETATM 76 H37 UNL 1 -7.098 -0.078 -3.619 1.00 0.00 H +HETATM 77 H38 UNL 1 -7.384 -1.739 -4.164 1.00 0.00 H +HETATM 78 H39 UNL 1 -7.051 -1.403 -2.455 1.00 0.00 H +CONECT 1 2 40 41 +CONECT 2 3 42 43 +CONECT 3 4 44 45 +CONECT 4 5 46 47 +CONECT 5 6 48 49 +CONECT 6 7 34 50 +CONECT 7 8 8 9 +CONECT 9 10 51 +CONECT 10 11 24 52 +CONECT 11 12 12 13 +CONECT 13 14 53 +CONECT 14 15 23 54 +CONECT 15 16 16 17 +CONECT 17 18 55 +CONECT 18 19 22 56 +CONECT 19 20 20 21 +CONECT 21 57 +CONECT 22 58 59 60 +CONECT 23 61 62 63 +CONECT 24 25 64 65 +CONECT 25 26 26 29 +CONECT 26 27 66 +CONECT 27 28 67 +CONECT 28 29 33 33 +CONECT 29 30 30 +CONECT 30 31 68 +CONECT 31 32 32 69 +CONECT 32 33 70 +CONECT 33 71 +CONECT 34 35 72 +CONECT 35 36 36 37 +CONECT 37 38 39 73 +CONECT 38 74 75 +CONECT 39 76 77 78 +END diff --git a/structures_3d/CKNHQPNMWDRFAL-UHFFFAOYSA-N.sdf b/structures_3d/CKNHQPNMWDRFAL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ea72a4f897ff1b2cbb1f29c968088624f08f2ac6 --- /dev/null +++ b/structures_3d/CKNHQPNMWDRFAL-UHFFFAOYSA-N.sdf @@ -0,0 +1,162 @@ + + RDKit 3D + + 78 79 0 0 0 0 0 0 0 0999 V2000 + -4.5400 -0.0909 5.2413 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9338 -0.3575 3.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8738 0.9265 3.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1736 0.7415 1.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9458 -0.1691 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3913 -0.1595 -0.6285 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1082 -1.0128 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1317 -2.1783 -1.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9570 -0.4003 -0.3301 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3461 -1.0638 -0.3425 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1837 -0.4879 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7764 0.4261 1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4013 -1.0920 1.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3455 -0.5979 2.0196 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.7657 -0.8928 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9671 -1.5782 0.5002 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7806 -0.3297 2.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1927 -0.5475 1.9230 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.0623 -0.2524 3.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2764 -0.3528 3.2198 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3552 0.1749 4.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6365 0.3330 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1006 -1.2568 3.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0455 -0.9605 -1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4894 0.4270 -2.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7430 0.9656 -1.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7422 2.2586 -2.2961 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5140 2.5789 -2.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7114 1.4431 -2.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6058 1.5057 -3.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0780 2.6960 -3.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2551 3.8152 -3.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0606 3.7771 -3.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3651 -0.7794 -1.5301 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4880 -0.3443 -2.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0240 0.7211 -3.2324 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3015 -1.2794 -3.7525 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.9009 -2.6890 -3.5702 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7914 -1.1207 -3.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4914 0.2519 5.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6161 -0.9617 5.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9248 -0.7553 4.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5229 -1.1233 3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3269 1.6934 3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8857 1.3182 2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0530 1.7302 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1685 0.3440 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9928 0.1610 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9513 -1.1962 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1803 0.8621 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9533 0.5834 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1757 -2.1245 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7786 -1.7395 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2338 0.4896 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5830 0.1587 3.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3206 -1.6069 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0445 0.3152 4.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6928 0.1675 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5136 1.3949 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0515 0.1283 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2491 -2.3412 3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7835 -0.8706 4.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0762 -1.0797 3.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3780 -1.3376 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9230 -1.6196 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6346 0.5401 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5288 2.8912 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2605 0.6407 -3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0994 2.7375 -4.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6402 4.7305 -4.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7018 4.6491 -3.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4582 -1.7808 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0793 -0.9982 -4.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8819 -2.7528 -3.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2807 -3.0765 -2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0984 -0.0780 -3.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3837 -1.7390 -4.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0511 -1.4029 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 18 22 1 0 + 14 23 1 0 + 10 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 6 34 1 0 + 34 35 1 0 + 35 36 2 0 + 35 37 1 0 + 37 38 1 0 + 37 39 1 0 + 29 25 1 0 + 33 28 2 0 + 1 40 1 0 + 1 41 1 0 + 2 42 1 0 + 2 43 1 0 + 3 44 1 0 + 3 45 1 0 + 4 46 1 0 + 4 47 1 0 + 5 48 1 0 + 5 49 1 0 + 6 50 1 6 + 9 51 1 0 + 10 52 1 1 + 13 53 1 0 + 14 54 1 1 + 17 55 1 0 + 18 56 1 6 + 21 57 1 0 + 22 58 1 0 + 22 59 1 0 + 22 60 1 0 + 23 61 1 0 + 23 62 1 0 + 23 63 1 0 + 24 64 1 0 + 24 65 1 0 + 26 66 1 0 + 27 67 1 0 + 30 68 1 0 + 31 69 1 0 + 32 70 1 0 + 33 71 1 0 + 34 72 1 0 + 37 73 1 6 + 38 74 1 0 + 38 75 1 0 + 39 76 1 0 + 39 77 1 0 + 39 78 1 0 +M END diff --git a/structures_3d/CKNHQPNMWDRFAL-UHFFFAOYSA-N.xyz b/structures_3d/CKNHQPNMWDRFAL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4b4f8417415dd770bbdf4294f9ff2520ac75c84a --- /dev/null +++ b/structures_3d/CKNHQPNMWDRFAL-UHFFFAOYSA-N.xyz @@ -0,0 +1,80 @@ +78 + +N -4.540027 -0.090876 5.241256 +C -3.933770 -0.357531 3.941708 +C -3.873777 0.926492 3.114688 +C -3.173591 0.741529 1.763324 +C -3.945820 -0.169134 0.802903 +C -3.391268 -0.159466 -0.628454 +C -2.108156 -1.012793 -0.745837 +O -2.131735 -2.178273 -1.146310 +N -0.956978 -0.400292 -0.330119 +C 0.346107 -1.063836 -0.342528 +C 1.183731 -0.487947 0.818682 +O 0.776401 0.426062 1.537457 +N 2.401258 -1.092042 1.024843 +C 3.345526 -0.597876 2.019579 +C 4.765692 -0.892848 1.503024 +O 4.967051 -1.578180 0.500217 +N 5.780556 -0.329712 2.235828 +C 7.192670 -0.547524 1.923029 +C 8.062349 -0.252428 3.148477 +O 9.276373 -0.352825 3.219790 +O 7.355187 0.174867 4.222619 +C 7.636483 0.332976 0.761898 +C 3.100603 -1.256778 3.370657 +C 1.045497 -0.960485 -1.708469 +C 1.489391 0.426998 -2.070223 +C 2.742994 0.965600 -1.847898 +N 2.742242 2.258585 -2.296112 +C 1.513957 2.578935 -2.823067 +C 0.711375 1.443061 -2.713369 +C -0.605760 1.505722 -3.210362 +C -1.077983 2.695964 -3.774111 +C -0.255119 3.815234 -3.859395 +C 1.060564 3.777144 -3.388836 +N -4.365074 -0.779424 -1.530055 +C -4.487979 -0.344256 -2.835000 +O -4.024034 0.721085 -3.232354 +C -5.301489 -1.279432 -3.752513 +N -4.900865 -2.688978 -3.570172 +C -6.791366 -1.120737 -3.481395 +H -5.491351 0.251892 5.114261 +H -4.616052 -0.961709 5.764859 +H -2.924810 -0.755253 4.093070 +H -4.522927 -1.123298 3.427869 +H -3.326913 1.693363 3.678461 +H -4.885716 1.318241 2.951713 +H -3.052984 1.730160 1.303728 +H -2.168545 0.344026 1.938447 +H -4.992797 0.161042 0.777345 +H -3.951275 -1.196222 1.188254 +H -3.180349 0.862069 -0.962877 +H -0.953281 0.583442 -0.074534 +H 0.175727 -2.124514 -0.117831 +H 2.778602 -1.739506 0.338328 +H 3.233815 0.489560 2.103606 +H 5.582986 0.158683 3.104739 +H 7.320628 -1.606907 1.673415 +H 8.044517 0.315206 4.908226 +H 8.692843 0.167504 0.525033 +H 7.513602 1.394926 1.003568 +H 7.051534 0.128337 -0.140505 +H 3.249056 -2.341156 3.312099 +H 3.783456 -0.870581 4.134105 +H 2.076166 -1.079668 3.714589 +H 0.377996 -1.337572 -2.493881 +H 1.922986 -1.619641 -1.720777 +H 3.634599 0.540131 -1.405225 +H 3.528805 2.891249 -2.254939 +H -1.260520 0.640742 -3.166496 +H -2.099417 2.737542 -4.147587 +H -0.640207 4.730454 -4.302811 +H 1.701771 4.649074 -3.463080 +H -4.458161 -1.780848 -1.412954 +H -5.079322 -0.998204 -4.787863 +H -3.881861 -2.752751 -3.518435 +H -5.280664 -3.076490 -2.711468 +H -7.098388 -0.077973 -3.618769 +H -7.383706 -1.739009 -4.164424 +H -7.051063 -1.402921 -2.454659 diff --git a/structures_3d/CLFRJYFNXSYYIL-UHFFFAOYSA-N.pdb b/structures_3d/CLFRJYFNXSYYIL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7ec93b4049d5c8e4df6586536252c1fcac2d6313 --- /dev/null +++ b/structures_3d/CLFRJYFNXSYYIL-UHFFFAOYSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 4.736 -0.699 -0.280 1.00 0.00 C +HETATM 2 N1 UNL 1 4.014 0.442 -0.910 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 2.519 0.370 -0.899 1.00 0.00 C +HETATM 4 C3 UNL 1 1.974 0.628 0.504 1.00 0.00 C +HETATM 5 C4 UNL 1 0.441 0.747 0.572 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.298 -0.537 0.179 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.753 -0.595 0.674 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.666 0.468 0.065 1.00 0.00 C +HETATM 9 N2 UNL 1 -4.055 0.353 0.612 1.00 0.00 N1+ +HETATM 10 C8 UNL 1 -4.876 -0.781 0.099 1.00 0.00 C +HETATM 11 H1 UNL 1 5.804 -0.541 -0.449 1.00 0.00 H +HETATM 12 H2 UNL 1 4.520 -0.702 0.790 1.00 0.00 H +HETATM 13 H3 UNL 1 4.405 -1.623 -0.759 1.00 0.00 H +HETATM 14 H4 UNL 1 4.334 1.321 -0.478 1.00 0.00 H +HETATM 15 H5 UNL 1 4.330 0.501 -1.890 1.00 0.00 H +HETATM 16 H6 UNL 1 2.175 1.143 -1.595 1.00 0.00 H +HETATM 17 H7 UNL 1 2.233 -0.612 -1.289 1.00 0.00 H +HETATM 18 H8 UNL 1 2.295 -0.170 1.184 1.00 0.00 H +HETATM 19 H9 UNL 1 2.402 1.561 0.892 1.00 0.00 H +HETATM 20 H10 UNL 1 0.110 1.575 -0.066 1.00 0.00 H +HETATM 21 H11 UNL 1 0.175 1.015 1.602 1.00 0.00 H +HETATM 22 H12 UNL 1 0.231 -1.400 0.603 1.00 0.00 H +HETATM 23 H13 UNL 1 -0.276 -0.658 -0.911 1.00 0.00 H +HETATM 24 H14 UNL 1 -2.142 -1.592 0.437 1.00 0.00 H +HETATM 25 H15 UNL 1 -1.764 -0.509 1.768 1.00 0.00 H +HETATM 26 H16 UNL 1 -2.728 0.389 -1.025 1.00 0.00 H +HETATM 27 H17 UNL 1 -2.325 1.474 0.329 1.00 0.00 H +HETATM 28 H18 UNL 1 -4.034 0.315 1.641 1.00 0.00 H +HETATM 29 H19 UNL 1 -4.564 1.222 0.391 1.00 0.00 H +HETATM 30 H20 UNL 1 -5.879 -0.671 0.520 1.00 0.00 H +HETATM 31 H21 UNL 1 -4.909 -0.717 -0.991 1.00 0.00 H +HETATM 32 H22 UNL 1 -4.427 -1.718 0.434 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 14 15 +CONECT 3 4 16 17 +CONECT 4 5 18 19 +CONECT 5 6 20 21 +CONECT 6 7 22 23 +CONECT 7 8 24 25 +CONECT 8 9 26 27 +CONECT 9 10 28 29 +CONECT 10 30 31 32 +END diff --git a/structures_3d/CLFRJYFNXSYYIL-UHFFFAOYSA-N.sdf b/structures_3d/CLFRJYFNXSYYIL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f022e28efdb27e075a42c4bb165bb1e037dc4456 --- /dev/null +++ b/structures_3d/CLFRJYFNXSYYIL-UHFFFAOYSA-N.sdf @@ -0,0 +1,69 @@ + + RDKit 3D + + 32 31 0 0 0 0 0 0 0 0999 V2000 + 4.7365 -0.6993 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0138 0.4423 -0.9103 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5188 0.3701 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9737 0.6276 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4413 0.7466 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2978 -0.5370 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7534 -0.5946 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6656 0.4680 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0546 0.3533 0.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8764 -0.7809 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8039 -0.5407 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5197 -0.7015 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4052 -1.6231 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3339 1.3214 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3302 0.5010 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1751 1.1426 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2329 -0.6117 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2947 -0.1697 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4019 1.5605 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1100 1.5745 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1752 1.0146 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2306 -1.3999 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2764 -0.6576 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1421 -1.5917 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7639 -0.5085 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7282 0.3886 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3252 1.4739 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0345 0.3147 1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5642 1.2216 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8786 -0.6705 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9090 -0.7167 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4273 -1.7177 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 6 22 1 0 + 6 23 1 0 + 7 24 1 0 + 7 25 1 0 + 8 26 1 0 + 8 27 1 0 + 9 28 1 0 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 10 32 1 0 +M CHG 2 2 1 9 1 +M END diff --git a/structures_3d/CLFRJYFNXSYYIL-UHFFFAOYSA-N.xyz b/structures_3d/CLFRJYFNXSYYIL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..16156e11e6a9a29101174abeb2b5ca675bbd50da --- /dev/null +++ b/structures_3d/CLFRJYFNXSYYIL-UHFFFAOYSA-N.xyz @@ -0,0 +1,34 @@ +32 + +C 4.736496 -0.699260 -0.279558 +N 4.013823 0.442269 -0.910326 +C 2.518767 0.370093 -0.899306 +C 1.973655 0.627576 0.503616 +C 0.441279 0.746641 0.571830 +C -0.297774 -0.537046 0.178613 +C -1.753361 -0.594567 0.674283 +C -2.665642 0.467979 0.065265 +N -4.054562 0.353260 0.612036 +C -4.876409 -0.780859 0.099254 +H 5.803889 -0.540659 -0.449230 +H 4.519662 -0.701540 0.790233 +H 4.405187 -1.623101 -0.759030 +H 4.333911 1.321395 -0.478297 +H 4.330179 0.501032 -1.889626 +H 2.175077 1.142582 -1.594681 +H 2.232870 -0.611686 -1.289059 +H 2.294703 -0.169720 1.184164 +H 2.401865 1.560546 0.891610 +H 0.110030 1.574535 -0.066016 +H 0.175168 1.014640 1.601873 +H 0.230586 -1.399911 0.602949 +H -0.276416 -0.657624 -0.910924 +H -2.142094 -1.591737 0.436879 +H -1.763866 -0.508516 1.768056 +H -2.728202 0.388553 -1.024686 +H -2.325226 1.473888 0.328867 +H -4.034484 0.314662 1.641471 +H -4.564195 1.221567 0.391059 +H -5.878613 -0.670515 0.519639 +H -4.908999 -0.716746 -0.990684 +H -4.427303 -1.717732 0.433605 diff --git a/structures_3d/CMFZJNQVSGUOQP-UHFFFAOYSA-M.pdb b/structures_3d/CMFZJNQVSGUOQP-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..914b3ebdc2ace65da8984e0ca4361dd6774ea35a --- /dev/null +++ b/structures_3d/CMFZJNQVSGUOQP-UHFFFAOYSA-M.pdb @@ -0,0 +1,117 @@ +HETATM 1 NA1 UNL 1 12.274 0.532 -0.173 1.00 0.00 NA +HETATM 2 O1 UNL 1 10.713 1.686 0.395 1.00 0.00 O +HETATM 3 S1 UNL 1 9.464 0.696 0.921 1.00 0.00 S +HETATM 4 O2 UNL 1 9.988 -0.341 1.892 1.00 0.00 O +HETATM 5 O3 UNL 1 8.378 1.485 1.573 1.00 0.00 O +HETATM 6 C1 UNL 1 8.836 -0.204 -0.495 1.00 0.00 C +HETATM 7 C2 UNL 1 8.320 0.794 -1.538 1.00 0.00 C +HETATM 8 N1 UNL 1 7.812 0.056 -2.684 1.00 0.00 N +HETATM 9 O4 UNL 1 6.795 -0.745 -2.216 1.00 0.00 O +HETATM 10 C3 UNL 1 5.565 -0.171 -1.857 1.00 0.00 C +HETATM 11 O5 UNL 1 5.389 1.089 -1.964 1.00 0.00 O +HETATM 12 C4 UNL 1 4.444 -1.048 -1.341 1.00 0.00 C +HETATM 13 C5 UNL 1 3.309 -0.107 -1.063 1.00 0.00 C +HETATM 14 C6 UNL 1 2.053 -0.781 -0.539 1.00 0.00 C +HETATM 15 C7 UNL 1 0.963 0.248 -0.313 1.00 0.00 C +HETATM 16 C8 UNL 1 0.680 0.968 -1.655 1.00 0.00 C +HETATM 17 C9 UNL 1 -0.675 1.593 -1.453 1.00 0.00 C +HETATM 18 C10 UNL 1 -1.217 1.008 -0.191 1.00 0.00 C +HETATM 19 C11 UNL 1 -0.392 -0.283 -0.039 1.00 0.00 C +HETATM 20 C12 UNL 1 -0.867 -1.241 -1.102 1.00 0.00 C +HETATM 21 C13 UNL 1 -0.686 -0.735 1.344 1.00 0.00 C +HETATM 22 O6 UNL 1 -0.431 0.329 2.225 1.00 0.00 O +HETATM 23 C14 UNL 1 -2.145 -1.077 1.507 1.00 0.00 C +HETATM 24 C15 UNL 1 -3.066 -0.013 1.040 1.00 0.00 C +HETATM 25 C16 UNL 1 -2.648 0.612 -0.273 1.00 0.00 C +HETATM 26 C17 UNL 1 -3.448 1.923 -0.330 1.00 0.00 C +HETATM 27 O7 UNL 1 -3.386 2.528 0.925 1.00 0.00 O +HETATM 28 C18 UNL 1 -4.851 1.553 -0.594 1.00 0.00 C +HETATM 29 C19 UNL 1 -5.223 0.133 -0.243 1.00 0.00 C +HETATM 30 C20 UNL 1 -4.488 -0.402 0.946 1.00 0.00 C +HETATM 31 C21 UNL 1 -4.598 -1.920 0.838 1.00 0.00 C +HETATM 32 C22 UNL 1 -5.190 0.041 2.211 1.00 0.00 C +HETATM 33 C23 UNL 1 -6.491 -0.687 2.259 1.00 0.00 C +HETATM 34 C24 UNL 1 -7.348 -0.467 1.048 1.00 0.00 C +HETATM 35 C25 UNL 1 -6.698 0.056 -0.164 1.00 0.00 C +HETATM 36 O8 UNL 1 -8.404 0.373 1.474 1.00 0.00 O +HETATM 37 C26 UNL 1 2.417 -1.338 0.822 1.00 0.00 C +HETATM 38 H1 UNL 1 8.009 -0.827 -0.135 1.00 0.00 H +HETATM 39 H2 UNL 1 9.692 -0.774 -0.897 1.00 0.00 H +HETATM 40 H3 UNL 1 7.527 1.409 -1.074 1.00 0.00 H +HETATM 41 H4 UNL 1 9.139 1.482 -1.826 1.00 0.00 H +HETATM 42 H5 UNL 1 7.437 0.801 -3.341 1.00 0.00 H +HETATM 43 H6 UNL 1 4.872 -1.555 -0.475 1.00 0.00 H +HETATM 44 H7 UNL 1 4.204 -1.733 -2.181 1.00 0.00 H +HETATM 45 H8 UNL 1 3.702 0.637 -0.315 1.00 0.00 H +HETATM 46 H9 UNL 1 3.079 0.415 -2.012 1.00 0.00 H +HETATM 47 H10 UNL 1 1.798 -1.598 -1.195 1.00 0.00 H +HETATM 48 H11 UNL 1 1.240 1.016 0.416 1.00 0.00 H +HETATM 49 H12 UNL 1 1.452 1.756 -1.769 1.00 0.00 H +HETATM 50 H13 UNL 1 0.620 0.270 -2.492 1.00 0.00 H +HETATM 51 H14 UNL 1 -0.596 2.706 -1.411 1.00 0.00 H +HETATM 52 H15 UNL 1 -1.371 1.388 -2.289 1.00 0.00 H +HETATM 53 H16 UNL 1 -0.954 1.605 0.686 1.00 0.00 H +HETATM 54 H17 UNL 1 -1.108 -0.658 -2.006 1.00 0.00 H +HETATM 55 H18 UNL 1 -0.169 -2.031 -1.370 1.00 0.00 H +HETATM 56 H19 UNL 1 -1.815 -1.728 -0.801 1.00 0.00 H +HETATM 57 H20 UNL 1 -0.125 -1.620 1.701 1.00 0.00 H +HETATM 58 H21 UNL 1 -0.014 -0.032 3.069 1.00 0.00 H +HETATM 59 H22 UNL 1 -2.294 -1.154 2.626 1.00 0.00 H +HETATM 60 H23 UNL 1 -2.301 -2.085 1.137 1.00 0.00 H +HETATM 61 H24 UNL 1 -2.952 0.831 1.785 1.00 0.00 H +HETATM 62 H25 UNL 1 -2.827 0.002 -1.154 1.00 0.00 H +HETATM 63 H26 UNL 1 -2.992 2.554 -1.120 1.00 0.00 H +HETATM 64 H27 UNL 1 -2.612 3.119 1.029 1.00 0.00 H +HETATM 65 H28 UNL 1 -5.062 1.698 -1.691 1.00 0.00 H +HETATM 66 H29 UNL 1 -5.581 2.222 -0.081 1.00 0.00 H +HETATM 67 H30 UNL 1 -4.813 -0.465 -1.106 1.00 0.00 H +HETATM 68 H31 UNL 1 -5.647 -2.232 0.556 1.00 0.00 H +HETATM 69 H32 UNL 1 -4.382 -2.438 1.788 1.00 0.00 H +HETATM 70 H33 UNL 1 -3.997 -2.300 -0.014 1.00 0.00 H +HETATM 71 H34 UNL 1 -4.616 -0.227 3.122 1.00 0.00 H +HETATM 72 H35 UNL 1 -5.410 1.115 2.132 1.00 0.00 H +HETATM 73 H36 UNL 1 -6.284 -1.763 2.433 1.00 0.00 H +HETATM 74 H37 UNL 1 -6.989 -0.359 3.219 1.00 0.00 H +HETATM 75 H38 UNL 1 -7.886 -1.439 0.881 1.00 0.00 H +HETATM 76 H39 UNL 1 -7.053 -0.591 -1.025 1.00 0.00 H +HETATM 77 H40 UNL 1 -7.197 1.038 -0.432 1.00 0.00 H +HETATM 78 H41 UNL 1 -8.381 1.202 0.945 1.00 0.00 H +HETATM 79 H42 UNL 1 1.963 -2.342 0.911 1.00 0.00 H +HETATM 80 H43 UNL 1 3.512 -1.515 0.925 1.00 0.00 H +HETATM 81 H44 UNL 1 2.032 -0.719 1.657 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 5 +CONECT 3 6 +CONECT 6 7 38 39 +CONECT 7 8 40 41 +CONECT 8 9 42 +CONECT 9 10 +CONECT 10 11 11 12 +CONECT 12 13 43 44 +CONECT 13 14 45 46 +CONECT 14 15 37 47 +CONECT 15 16 19 48 +CONECT 16 17 49 50 +CONECT 17 18 51 52 +CONECT 18 19 25 53 +CONECT 19 20 21 +CONECT 20 54 55 56 +CONECT 21 22 23 57 +CONECT 22 58 +CONECT 23 24 59 60 +CONECT 24 25 30 61 +CONECT 25 26 62 +CONECT 26 27 28 63 +CONECT 27 64 +CONECT 28 29 65 66 +CONECT 29 30 35 67 +CONECT 30 31 32 +CONECT 31 68 69 70 +CONECT 32 33 71 72 +CONECT 33 34 73 74 +CONECT 34 35 36 75 +CONECT 35 76 77 +CONECT 36 78 +CONECT 37 79 80 81 +END diff --git a/structures_3d/CMFZJNQVSGUOQP-UHFFFAOYSA-M.sdf b/structures_3d/CMFZJNQVSGUOQP-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5d8f6b85c90e9a114c761ac30217d273dd15a282 --- /dev/null +++ b/structures_3d/CMFZJNQVSGUOQP-UHFFFAOYSA-M.sdf @@ -0,0 +1,170 @@ + + RDKit 3D + + 81 84 0 0 0 0 0 0 0 0999 V2000 + 12.2742 0.5323 -0.1734 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7130 1.6862 0.3947 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4641 0.6963 0.9211 S 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9877 -0.3412 1.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3782 1.4847 1.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8356 -0.2043 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3204 0.7942 -1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8120 0.0556 -2.6845 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7947 -0.7446 -2.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5650 -0.1713 -1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3893 1.0892 -1.9636 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4443 -1.0483 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3088 -0.1074 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0530 -0.7808 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9633 0.2480 -0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6801 0.9685 -1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6754 1.5933 -1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2173 1.0081 -0.1907 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3919 -0.2835 -0.0387 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8671 -1.2412 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6856 -0.7345 1.3443 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4305 0.3294 2.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1447 -1.0770 1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0658 -0.0128 1.0401 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6479 0.6118 -0.2725 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.4483 1.9225 -0.3298 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3857 2.5280 0.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8510 1.5530 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2232 0.1331 -0.2433 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.4882 -0.4025 0.9462 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.5977 -1.9204 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1905 0.0408 2.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4905 -0.6867 2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3477 -0.4673 1.0476 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.6978 0.0564 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4037 0.3729 1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4169 -1.3384 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0091 -0.8275 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6924 -0.7738 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5268 1.4090 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1393 1.4817 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4371 0.8012 -3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8725 -1.5554 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2037 -1.7333 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7019 0.6370 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0788 0.4151 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7984 -1.5976 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2405 1.0156 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4521 1.7559 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6203 0.2701 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5961 2.7061 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3708 1.3882 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9544 1.6055 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1076 -0.6581 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1687 -2.0308 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8148 -1.7280 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1245 -1.6195 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0144 -0.0321 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2942 -1.1535 2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3009 -2.0850 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9522 0.8309 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8273 0.0025 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9921 2.5543 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6118 3.1189 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0622 1.6983 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5813 2.2224 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8127 -0.4646 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6473 -2.2315 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3820 -2.4381 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9975 -2.3000 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6159 -0.2266 3.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4099 1.1150 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2842 -1.7632 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9891 -0.3592 3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8861 -1.4391 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0535 -0.5910 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1975 1.0381 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3808 1.2023 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9625 -2.3418 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5123 -1.5151 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0319 -0.7186 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 2 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 6 + 19 21 1 0 + 21 22 1 0 + 21 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 26 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 6 + 30 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 34 36 1 0 + 14 37 1 0 + 19 15 1 0 + 30 24 1 0 + 25 18 1 0 + 35 29 1 0 + 6 38 1 0 + 6 39 1 0 + 7 40 1 0 + 7 41 1 0 + 8 42 1 0 + 12 43 1 0 + 12 44 1 0 + 13 45 1 0 + 13 46 1 0 + 14 47 1 0 + 15 48 1 1 + 16 49 1 0 + 16 50 1 0 + 17 51 1 0 + 17 52 1 0 + 18 53 1 1 + 20 54 1 0 + 20 55 1 0 + 20 56 1 0 + 21 57 1 1 + 22 58 1 0 + 23 59 1 0 + 23 60 1 0 + 24 61 1 1 + 25 62 1 6 + 26 63 1 6 + 27 64 1 0 + 28 65 1 0 + 28 66 1 0 + 29 67 1 6 + 31 68 1 0 + 31 69 1 0 + 31 70 1 0 + 32 71 1 0 + 32 72 1 0 + 33 73 1 0 + 33 74 1 0 + 34 75 1 6 + 35 76 1 0 + 35 77 1 0 + 36 78 1 0 + 37 79 1 0 + 37 80 1 0 + 37 81 1 0 +M END diff --git a/structures_3d/CMFZJNQVSGUOQP-UHFFFAOYSA-M.xyz b/structures_3d/CMFZJNQVSGUOQP-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9390a17f2c820df81bb667226a2767d6c7322ea8 --- /dev/null +++ b/structures_3d/CMFZJNQVSGUOQP-UHFFFAOYSA-M.xyz @@ -0,0 +1,83 @@ +81 + +Na 12.274156 0.532334 -0.173422 +O 10.712964 1.686234 0.394679 +S 9.464134 0.696328 0.921050 +O 9.987739 -0.341188 1.891967 +O 8.378237 1.484736 1.573428 +C 8.835618 -0.204339 -0.495278 +C 8.320423 0.794187 -1.538428 +N 7.812026 0.055625 -2.684482 +O 6.794668 -0.744564 -2.215878 +C 5.564986 -0.171319 -1.856513 +O 5.389280 1.089211 -1.963576 +C 4.444267 -1.048261 -1.340886 +C 3.308828 -0.107434 -1.062532 +C 2.053025 -0.780841 -0.538731 +C 0.963305 0.248006 -0.313453 +C 0.680100 0.968499 -1.654699 +C -0.675430 1.593335 -1.452813 +C -1.217307 1.008084 -0.190743 +C -0.391890 -0.283456 -0.038701 +C -0.867134 -1.241220 -1.101843 +C -0.685616 -0.734526 1.344330 +O -0.430534 0.329439 2.225238 +C -2.144690 -1.076990 1.506943 +C -3.065823 -0.012771 1.040078 +C -2.647895 0.611788 -0.272529 +C -3.448325 1.922546 -0.329822 +O -3.385708 2.527985 0.924724 +C -4.850973 1.553019 -0.593539 +C -5.223187 0.133149 -0.243255 +C -4.488232 -0.402456 0.946171 +C -4.597671 -1.920434 0.837567 +C -5.190487 0.040751 2.211363 +C -6.490506 -0.686696 2.259047 +C -7.347724 -0.467278 1.047552 +C -6.697819 0.056415 -0.163991 +O -8.403693 0.372912 1.474091 +C 2.416897 -1.338429 0.821689 +H 8.009054 -0.827464 -0.135420 +H 9.692402 -0.773784 -0.896744 +H 7.526843 1.408985 -1.073676 +H 9.139306 1.481737 -1.826159 +H 7.437071 0.801229 -3.341442 +H 4.872487 -1.555358 -0.475169 +H 4.203674 -1.733260 -2.181215 +H 3.701895 0.637050 -0.315262 +H 3.078820 0.415110 -2.012173 +H 1.798374 -1.597641 -1.195010 +H 1.240481 1.015623 0.415614 +H 1.452090 1.755942 -1.769078 +H 0.620332 0.270147 -2.491710 +H -0.596056 2.706110 -1.410788 +H -1.370757 1.388179 -2.288774 +H -0.954388 1.605458 0.685575 +H -1.107623 -0.658073 -2.005935 +H -0.168746 -2.030754 -1.369545 +H -1.814770 -1.728019 -0.801013 +H -0.124509 -1.619533 1.700717 +H -0.014357 -0.032087 3.069351 +H -2.294220 -1.153526 2.625849 +H -2.300858 -2.085016 1.136935 +H -2.952242 0.830934 1.785025 +H -2.827279 0.002464 -1.153918 +H -2.992131 2.554342 -1.120196 +H -2.611793 3.118936 1.029449 +H -5.062245 1.698289 -1.690999 +H -5.581252 2.222362 -0.081106 +H -4.812663 -0.464575 -1.106446 +H -5.647258 -2.231531 0.556221 +H -4.382019 -2.438091 1.787556 +H -3.997461 -2.300022 -0.013967 +H -4.615899 -0.226552 3.122062 +H -5.409911 1.115015 2.132133 +H -6.284250 -1.763185 2.432944 +H -6.989129 -0.359169 3.219319 +H -7.886111 -1.439124 0.880707 +H -7.053461 -0.591035 -1.024703 +H -7.197468 1.038090 -0.432082 +H -8.380762 1.202251 0.945153 +H 1.962531 -2.341752 0.911167 +H 3.512339 -1.515070 0.925058 +H 2.031912 -0.718571 1.656885 diff --git a/structures_3d/CMIBUZBMZCBCAT-HOTGVXAUSA-N.pdb b/structures_3d/CMIBUZBMZCBCAT-HOTGVXAUSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..64fe4ff353596592924eaf2e1a80698c116f618e --- /dev/null +++ b/structures_3d/CMIBUZBMZCBCAT-HOTGVXAUSA-N.pdb @@ -0,0 +1,71 @@ +HETATM 1 C1 UNL 1 -8.165 0.049 1.116 1.00 0.00 C +HETATM 2 C2 UNL 1 -6.746 0.314 0.709 1.00 0.00 C +HETATM 3 C3 UNL 1 -5.702 -0.453 1.241 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.375 -0.188 0.889 1.00 0.00 C +HETATM 5 C5 UNL 1 -4.077 0.856 0.005 1.00 0.00 C +HETATM 6 C6 UNL 1 -5.118 1.636 -0.514 1.00 0.00 C +HETATM 7 C7 UNL 1 -6.443 1.369 -0.160 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.685 1.185 -0.399 1.00 0.00 C +HETATM 9 O1 UNL 1 -2.378 2.157 -1.070 1.00 0.00 O +HETATM 10 O2 UNL 1 -1.818 0.261 0.078 1.00 0.00 O +HETATM 11 C9 UNL 1 -0.436 0.491 -0.248 1.00 0.00 C +HETATM 12 C10 UNL 1 0.437 -0.498 0.526 1.00 0.00 C +HETATM 13 C11 UNL 1 0.156 -0.303 2.012 1.00 0.00 C +HETATM 14 O3 UNL 1 -0.736 -0.835 2.656 1.00 0.00 O +HETATM 15 O4 UNL 1 0.972 0.594 2.607 1.00 0.00 O +HETATM 16 O5 UNL 1 1.818 -0.266 0.202 1.00 0.00 O +HETATM 17 C12 UNL 1 2.687 -1.188 0.680 1.00 0.00 C +HETATM 18 O6 UNL 1 2.383 -2.159 1.353 1.00 0.00 O +HETATM 19 C13 UNL 1 4.079 -0.856 0.276 1.00 0.00 C +HETATM 20 C14 UNL 1 4.373 0.182 -0.618 1.00 0.00 C +HETATM 21 C15 UNL 1 5.699 0.449 -0.970 1.00 0.00 C +HETATM 22 C16 UNL 1 6.746 -0.309 -0.430 1.00 0.00 C +HETATM 23 C17 UNL 1 6.446 -1.357 0.448 1.00 0.00 C +HETATM 24 C18 UNL 1 5.122 -1.627 0.803 1.00 0.00 C +HETATM 25 C19 UNL 1 8.165 -0.041 -0.837 1.00 0.00 C +HETATM 26 C20 UNL 1 -0.157 0.293 -1.734 1.00 0.00 C +HETATM 27 O7 UNL 1 0.738 0.819 -2.379 1.00 0.00 O +HETATM 28 O8 UNL 1 -0.979 -0.599 -2.328 1.00 0.00 O +HETATM 29 H1 UNL 1 -8.318 -1.014 1.330 1.00 0.00 H +HETATM 30 H2 UNL 1 -8.859 0.321 0.313 1.00 0.00 H +HETATM 31 H3 UNL 1 -8.413 0.630 2.010 1.00 0.00 H +HETATM 32 H4 UNL 1 -5.914 -1.263 1.936 1.00 0.00 H +HETATM 33 H5 UNL 1 -3.587 -0.802 1.322 1.00 0.00 H +HETATM 34 H6 UNL 1 -4.902 2.458 -1.195 1.00 0.00 H +HETATM 35 H7 UNL 1 -7.238 1.990 -0.569 1.00 0.00 H +HETATM 36 H8 UNL 1 -0.169 1.524 0.012 1.00 0.00 H +HETATM 37 H9 UNL 1 0.171 -1.531 0.265 1.00 0.00 H +HETATM 38 H10 UNL 1 0.693 0.585 3.548 1.00 0.00 H +HETATM 39 H11 UNL 1 3.583 0.788 -1.057 1.00 0.00 H +HETATM 40 H12 UNL 1 5.909 1.254 -1.672 1.00 0.00 H +HETATM 41 H13 UNL 1 7.243 -1.971 0.863 1.00 0.00 H +HETATM 42 H14 UNL 1 4.909 -2.443 1.490 1.00 0.00 H +HETATM 43 H15 UNL 1 8.858 -0.297 -0.029 1.00 0.00 H +HETATM 44 H16 UNL 1 8.418 -0.633 -1.722 1.00 0.00 H +HETATM 45 H17 UNL 1 8.312 1.020 -1.067 1.00 0.00 H +HETATM 46 H18 UNL 1 -0.700 -0.593 -3.269 1.00 0.00 H +CONECT 1 2 29 30 31 +CONECT 2 3 7 7 +CONECT 3 4 4 32 +CONECT 4 5 33 +CONECT 5 6 6 8 +CONECT 6 7 34 +CONECT 7 35 +CONECT 8 9 9 10 +CONECT 10 11 +CONECT 11 12 26 36 +CONECT 12 13 16 37 +CONECT 13 14 14 15 +CONECT 15 38 +CONECT 16 17 +CONECT 17 18 18 19 +CONECT 19 20 24 24 +CONECT 20 21 21 39 +CONECT 21 22 40 +CONECT 22 23 23 25 +CONECT 23 24 41 +CONECT 24 42 +CONECT 25 43 44 45 +CONECT 26 27 27 28 +CONECT 28 46 +END diff --git a/structures_3d/CMIBUZBMZCBCAT-HOTGVXAUSA-N.sdf b/structures_3d/CMIBUZBMZCBCAT-HOTGVXAUSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fea7329f3744d6110104d1848a22b718e3d66bf3 --- /dev/null +++ b/structures_3d/CMIBUZBMZCBCAT-HOTGVXAUSA-N.sdf @@ -0,0 +1,98 @@ + + RDKit 3D + + 46 47 0 0 0 0 0 0 0 0999 V2000 + -8.1655 0.0491 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7457 0.3143 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7019 -0.4525 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3749 -0.1881 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0771 0.8561 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1180 1.6359 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4432 1.3686 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6845 1.1854 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3783 2.1573 -1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8176 0.2609 0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4360 0.4909 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4366 -0.4980 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1560 -0.3028 2.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7364 -0.8345 2.6558 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9722 0.5935 2.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8181 -0.2657 0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6868 -1.1877 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3826 -2.1590 1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0785 -0.8559 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3730 0.1818 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6993 0.4489 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7456 -0.3087 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4465 -1.3567 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1220 -1.6267 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1649 -0.0410 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1574 0.2932 -1.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7376 0.8194 -2.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9789 -0.5990 -2.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3180 -1.0139 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8591 0.3209 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4131 0.6298 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9143 -1.2629 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5871 -0.8016 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9024 2.4576 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2377 1.9897 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1686 1.5241 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1710 -1.5312 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6929 0.5850 3.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5831 0.7875 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9090 1.2537 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2432 -1.9708 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9090 -2.4434 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8578 -0.2970 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4183 -0.6335 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3119 1.0196 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7002 -0.5925 -3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 12 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 22 25 1 0 + 11 26 1 0 + 26 27 2 0 + 26 28 1 0 + 7 2 2 0 + 24 19 2 0 + 1 29 1 0 + 1 30 1 0 + 1 31 1 0 + 3 32 1 0 + 4 33 1 0 + 6 34 1 0 + 7 35 1 0 + 11 36 1 0 + 12 37 1 0 + 15 38 1 0 + 20 39 1 0 + 21 40 1 0 + 23 41 1 0 + 24 42 1 0 + 25 43 1 0 + 25 44 1 0 + 25 45 1 0 + 28 46 1 0 +M END diff --git a/structures_3d/CMIBUZBMZCBCAT-HOTGVXAUSA-N.xyz b/structures_3d/CMIBUZBMZCBCAT-HOTGVXAUSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fee7fb8285a63abfc1366eee88a775abe5d50e13 --- /dev/null +++ b/structures_3d/CMIBUZBMZCBCAT-HOTGVXAUSA-N.xyz @@ -0,0 +1,48 @@ +46 + +C -8.165483 0.049079 1.116069 +C -6.745686 0.314330 0.709342 +C -5.701871 -0.452546 1.241338 +C -4.374933 -0.188150 0.889453 +C -4.077089 0.856112 0.004778 +C -5.118043 1.635910 -0.514034 +C -6.443162 1.368591 -0.160403 +C -2.684547 1.185351 -0.399136 +O -2.378268 2.157344 -1.070007 +O -1.817625 0.260859 0.077852 +C -0.435967 0.490886 -0.247732 +C 0.436579 -0.497994 0.525983 +C 0.155961 -0.302769 2.012494 +O -0.736360 -0.834538 2.655785 +O 0.972237 0.593545 2.607473 +O 1.818131 -0.265662 0.201647 +C 2.686767 -1.187679 0.680159 +O 2.382557 -2.158999 1.352893 +C 4.078508 -0.855902 0.275622 +C 4.373010 0.181771 -0.617876 +C 5.699251 0.448861 -0.970365 +C 6.745626 -0.308657 -0.430185 +C 6.446486 -1.356653 0.448331 +C 5.122047 -1.626704 0.802526 +C 8.164883 -0.041028 -0.837311 +C -0.157373 0.293203 -1.734378 +O 0.737650 0.819381 -2.378589 +O -0.978931 -0.598986 -2.328360 +H -8.317970 -1.013917 1.330468 +H -8.859121 0.320921 0.313433 +H -8.413132 0.629831 2.009900 +H -5.914271 -1.262895 1.936193 +H -3.587090 -0.801608 1.321678 +H -4.902439 2.457555 -1.194557 +H -7.237658 1.989681 -0.569064 +H -0.168642 1.524134 0.011533 +H 0.171030 -1.531245 0.264989 +H 0.692875 0.585018 3.547517 +H 3.583075 0.787517 -1.056926 +H 5.908997 1.253674 -1.672328 +H 7.243154 -1.970824 0.863254 +H 4.909037 -2.443430 1.489774 +H 8.857835 -0.296955 -0.028871 +H 8.418253 -0.633457 -1.721825 +H 8.311932 1.019562 -1.067000 +H -0.700216 -0.592521 -3.268592 diff --git a/structures_3d/CMIBUZBMZCBCAT-HZPDHXFCSA-N.pdb b/structures_3d/CMIBUZBMZCBCAT-HZPDHXFCSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..64fe4ff353596592924eaf2e1a80698c116f618e --- /dev/null +++ b/structures_3d/CMIBUZBMZCBCAT-HZPDHXFCSA-N.pdb @@ -0,0 +1,71 @@ +HETATM 1 C1 UNL 1 -8.165 0.049 1.116 1.00 0.00 C +HETATM 2 C2 UNL 1 -6.746 0.314 0.709 1.00 0.00 C +HETATM 3 C3 UNL 1 -5.702 -0.453 1.241 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.375 -0.188 0.889 1.00 0.00 C +HETATM 5 C5 UNL 1 -4.077 0.856 0.005 1.00 0.00 C +HETATM 6 C6 UNL 1 -5.118 1.636 -0.514 1.00 0.00 C +HETATM 7 C7 UNL 1 -6.443 1.369 -0.160 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.685 1.185 -0.399 1.00 0.00 C +HETATM 9 O1 UNL 1 -2.378 2.157 -1.070 1.00 0.00 O +HETATM 10 O2 UNL 1 -1.818 0.261 0.078 1.00 0.00 O +HETATM 11 C9 UNL 1 -0.436 0.491 -0.248 1.00 0.00 C +HETATM 12 C10 UNL 1 0.437 -0.498 0.526 1.00 0.00 C +HETATM 13 C11 UNL 1 0.156 -0.303 2.012 1.00 0.00 C +HETATM 14 O3 UNL 1 -0.736 -0.835 2.656 1.00 0.00 O +HETATM 15 O4 UNL 1 0.972 0.594 2.607 1.00 0.00 O +HETATM 16 O5 UNL 1 1.818 -0.266 0.202 1.00 0.00 O +HETATM 17 C12 UNL 1 2.687 -1.188 0.680 1.00 0.00 C +HETATM 18 O6 UNL 1 2.383 -2.159 1.353 1.00 0.00 O +HETATM 19 C13 UNL 1 4.079 -0.856 0.276 1.00 0.00 C +HETATM 20 C14 UNL 1 4.373 0.182 -0.618 1.00 0.00 C +HETATM 21 C15 UNL 1 5.699 0.449 -0.970 1.00 0.00 C +HETATM 22 C16 UNL 1 6.746 -0.309 -0.430 1.00 0.00 C +HETATM 23 C17 UNL 1 6.446 -1.357 0.448 1.00 0.00 C +HETATM 24 C18 UNL 1 5.122 -1.627 0.803 1.00 0.00 C +HETATM 25 C19 UNL 1 8.165 -0.041 -0.837 1.00 0.00 C +HETATM 26 C20 UNL 1 -0.157 0.293 -1.734 1.00 0.00 C +HETATM 27 O7 UNL 1 0.738 0.819 -2.379 1.00 0.00 O +HETATM 28 O8 UNL 1 -0.979 -0.599 -2.328 1.00 0.00 O +HETATM 29 H1 UNL 1 -8.318 -1.014 1.330 1.00 0.00 H +HETATM 30 H2 UNL 1 -8.859 0.321 0.313 1.00 0.00 H +HETATM 31 H3 UNL 1 -8.413 0.630 2.010 1.00 0.00 H +HETATM 32 H4 UNL 1 -5.914 -1.263 1.936 1.00 0.00 H +HETATM 33 H5 UNL 1 -3.587 -0.802 1.322 1.00 0.00 H +HETATM 34 H6 UNL 1 -4.902 2.458 -1.195 1.00 0.00 H +HETATM 35 H7 UNL 1 -7.238 1.990 -0.569 1.00 0.00 H +HETATM 36 H8 UNL 1 -0.169 1.524 0.012 1.00 0.00 H +HETATM 37 H9 UNL 1 0.171 -1.531 0.265 1.00 0.00 H +HETATM 38 H10 UNL 1 0.693 0.585 3.548 1.00 0.00 H +HETATM 39 H11 UNL 1 3.583 0.788 -1.057 1.00 0.00 H +HETATM 40 H12 UNL 1 5.909 1.254 -1.672 1.00 0.00 H +HETATM 41 H13 UNL 1 7.243 -1.971 0.863 1.00 0.00 H +HETATM 42 H14 UNL 1 4.909 -2.443 1.490 1.00 0.00 H +HETATM 43 H15 UNL 1 8.858 -0.297 -0.029 1.00 0.00 H +HETATM 44 H16 UNL 1 8.418 -0.633 -1.722 1.00 0.00 H +HETATM 45 H17 UNL 1 8.312 1.020 -1.067 1.00 0.00 H +HETATM 46 H18 UNL 1 -0.700 -0.593 -3.269 1.00 0.00 H +CONECT 1 2 29 30 31 +CONECT 2 3 7 7 +CONECT 3 4 4 32 +CONECT 4 5 33 +CONECT 5 6 6 8 +CONECT 6 7 34 +CONECT 7 35 +CONECT 8 9 9 10 +CONECT 10 11 +CONECT 11 12 26 36 +CONECT 12 13 16 37 +CONECT 13 14 14 15 +CONECT 15 38 +CONECT 16 17 +CONECT 17 18 18 19 +CONECT 19 20 24 24 +CONECT 20 21 21 39 +CONECT 21 22 40 +CONECT 22 23 23 25 +CONECT 23 24 41 +CONECT 24 42 +CONECT 25 43 44 45 +CONECT 26 27 27 28 +CONECT 28 46 +END diff --git a/structures_3d/CMIBUZBMZCBCAT-HZPDHXFCSA-N.sdf b/structures_3d/CMIBUZBMZCBCAT-HZPDHXFCSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fea7329f3744d6110104d1848a22b718e3d66bf3 --- /dev/null +++ b/structures_3d/CMIBUZBMZCBCAT-HZPDHXFCSA-N.sdf @@ -0,0 +1,98 @@ + + RDKit 3D + + 46 47 0 0 0 0 0 0 0 0999 V2000 + -8.1655 0.0491 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7457 0.3143 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7019 -0.4525 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3749 -0.1881 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0771 0.8561 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1180 1.6359 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4432 1.3686 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6845 1.1854 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3783 2.1573 -1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8176 0.2609 0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4360 0.4909 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4366 -0.4980 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1560 -0.3028 2.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7364 -0.8345 2.6558 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9722 0.5935 2.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8181 -0.2657 0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6868 -1.1877 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3826 -2.1590 1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0785 -0.8559 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3730 0.1818 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6993 0.4489 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7456 -0.3087 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4465 -1.3567 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1220 -1.6267 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1649 -0.0410 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1574 0.2932 -1.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7376 0.8194 -2.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9789 -0.5990 -2.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3180 -1.0139 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8591 0.3209 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4131 0.6298 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9143 -1.2629 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5871 -0.8016 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9024 2.4576 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2377 1.9897 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1686 1.5241 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1710 -1.5312 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6929 0.5850 3.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5831 0.7875 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9090 1.2537 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2432 -1.9708 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9090 -2.4434 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8578 -0.2970 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4183 -0.6335 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3119 1.0196 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7002 -0.5925 -3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 12 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 22 25 1 0 + 11 26 1 0 + 26 27 2 0 + 26 28 1 0 + 7 2 2 0 + 24 19 2 0 + 1 29 1 0 + 1 30 1 0 + 1 31 1 0 + 3 32 1 0 + 4 33 1 0 + 6 34 1 0 + 7 35 1 0 + 11 36 1 0 + 12 37 1 0 + 15 38 1 0 + 20 39 1 0 + 21 40 1 0 + 23 41 1 0 + 24 42 1 0 + 25 43 1 0 + 25 44 1 0 + 25 45 1 0 + 28 46 1 0 +M END diff --git a/structures_3d/CMIBUZBMZCBCAT-HZPDHXFCSA-N.xyz b/structures_3d/CMIBUZBMZCBCAT-HZPDHXFCSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fee7fb8285a63abfc1366eee88a775abe5d50e13 --- /dev/null +++ b/structures_3d/CMIBUZBMZCBCAT-HZPDHXFCSA-N.xyz @@ -0,0 +1,48 @@ +46 + +C -8.165483 0.049079 1.116069 +C -6.745686 0.314330 0.709342 +C -5.701871 -0.452546 1.241338 +C -4.374933 -0.188150 0.889453 +C -4.077089 0.856112 0.004778 +C -5.118043 1.635910 -0.514034 +C -6.443162 1.368591 -0.160403 +C -2.684547 1.185351 -0.399136 +O -2.378268 2.157344 -1.070007 +O -1.817625 0.260859 0.077852 +C -0.435967 0.490886 -0.247732 +C 0.436579 -0.497994 0.525983 +C 0.155961 -0.302769 2.012494 +O -0.736360 -0.834538 2.655785 +O 0.972237 0.593545 2.607473 +O 1.818131 -0.265662 0.201647 +C 2.686767 -1.187679 0.680159 +O 2.382557 -2.158999 1.352893 +C 4.078508 -0.855902 0.275622 +C 4.373010 0.181771 -0.617876 +C 5.699251 0.448861 -0.970365 +C 6.745626 -0.308657 -0.430185 +C 6.446486 -1.356653 0.448331 +C 5.122047 -1.626704 0.802526 +C 8.164883 -0.041028 -0.837311 +C -0.157373 0.293203 -1.734378 +O 0.737650 0.819381 -2.378589 +O -0.978931 -0.598986 -2.328360 +H -8.317970 -1.013917 1.330468 +H -8.859121 0.320921 0.313433 +H -8.413132 0.629831 2.009900 +H -5.914271 -1.262895 1.936193 +H -3.587090 -0.801608 1.321678 +H -4.902439 2.457555 -1.194557 +H -7.237658 1.989681 -0.569064 +H -0.168642 1.524134 0.011533 +H 0.171030 -1.531245 0.264989 +H 0.692875 0.585018 3.547517 +H 3.583075 0.787517 -1.056926 +H 5.908997 1.253674 -1.672328 +H 7.243154 -1.970824 0.863254 +H 4.909037 -2.443430 1.489774 +H 8.857835 -0.296955 -0.028871 +H 8.418253 -0.633457 -1.721825 +H 8.311932 1.019562 -1.067000 +H -0.700216 -0.592521 -3.268592 diff --git a/structures_3d/CMWTZPSULFXXJA-VIFPVBQESA-N.pdb b/structures_3d/CMWTZPSULFXXJA-VIFPVBQESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ce73f2563f02e30da7619c6f4f31c1366bc48dd5 --- /dev/null +++ b/structures_3d/CMWTZPSULFXXJA-VIFPVBQESA-N.pdb @@ -0,0 +1,48 @@ +HETATM 1 C1 UNL 1 -3.819 -1.151 -0.958 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.173 -0.313 0.145 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.682 -0.120 -0.092 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.757 -0.611 0.845 1.00 0.00 C +HETATM 5 C5 UNL 1 0.629 -0.463 0.655 1.00 0.00 C +HETATM 6 C6 UNL 1 1.105 0.195 -0.500 1.00 0.00 C +HETATM 7 C7 UNL 1 0.180 0.685 -1.433 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.194 0.529 -1.233 1.00 0.00 C +HETATM 9 C9 UNL 1 2.492 0.346 -0.692 1.00 0.00 C +HETATM 10 C10 UNL 1 3.402 -0.147 0.245 1.00 0.00 C +HETATM 11 C11 UNL 1 2.924 -0.796 1.383 1.00 0.00 C +HETATM 12 C12 UNL 1 1.551 -0.954 1.589 1.00 0.00 C +HETATM 13 O1 UNL 1 4.765 -0.061 0.169 1.00 0.00 O +HETATM 14 C13 UNL 1 5.306 0.602 -0.966 1.00 0.00 C +HETATM 15 C14 UNL 1 -3.935 0.993 0.296 1.00 0.00 C +HETATM 16 O2 UNL 1 -3.689 2.075 -0.212 1.00 0.00 O +HETATM 17 O3 UNL 1 -5.036 0.855 1.069 1.00 0.00 O +HETATM 18 H1 UNL 1 -3.303 -2.110 -1.078 1.00 0.00 H +HETATM 19 H2 UNL 1 -4.868 -1.360 -0.723 1.00 0.00 H +HETATM 20 H3 UNL 1 -3.802 -0.635 -1.925 1.00 0.00 H +HETATM 21 H4 UNL 1 -3.292 -0.853 1.094 1.00 0.00 H +HETATM 22 H5 UNL 1 -1.116 -1.120 1.737 1.00 0.00 H +HETATM 23 H6 UNL 1 0.521 1.201 -2.328 1.00 0.00 H +HETATM 24 H7 UNL 1 -1.880 0.935 -1.975 1.00 0.00 H +HETATM 25 H8 UNL 1 2.836 0.855 -1.586 1.00 0.00 H +HETATM 26 H9 UNL 1 3.626 -1.183 2.117 1.00 0.00 H +HETATM 27 H10 UNL 1 1.211 -1.464 2.487 1.00 0.00 H +HETATM 28 H11 UNL 1 4.987 1.649 -1.001 1.00 0.00 H +HETATM 29 H12 UNL 1 6.396 0.589 -0.873 1.00 0.00 H +HETATM 30 H13 UNL 1 5.045 0.078 -1.892 1.00 0.00 H +HETATM 31 H14 UNL 1 -5.429 1.753 1.073 1.00 0.00 H +CONECT 1 2 18 19 20 +CONECT 2 3 15 21 +CONECT 3 4 8 8 +CONECT 4 5 5 22 +CONECT 5 6 12 +CONECT 6 7 7 9 +CONECT 7 8 23 +CONECT 8 24 +CONECT 9 10 10 25 +CONECT 10 11 13 +CONECT 11 12 12 26 +CONECT 12 27 +CONECT 13 14 +CONECT 14 28 29 30 +CONECT 15 16 16 17 +CONECT 17 31 +END diff --git a/structures_3d/CMWTZPSULFXXJA-VIFPVBQESA-N.sdf b/structures_3d/CMWTZPSULFXXJA-VIFPVBQESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ec38618a793d5883d3fa8ece3bc9b28ff146d222 --- /dev/null +++ b/structures_3d/CMWTZPSULFXXJA-VIFPVBQESA-N.sdf @@ -0,0 +1,68 @@ + + RDKit 3D + + 31 32 0 0 0 0 0 0 0 0999 V2000 + -3.8187 -1.1512 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1730 -0.3125 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6824 -0.1199 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7567 -0.6108 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6288 -0.4625 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1052 0.1946 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1801 0.6852 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1941 0.5290 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4920 0.3459 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4018 -0.1471 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9235 -0.7965 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5514 -0.9540 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7649 -0.0613 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3057 0.6024 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9354 0.9933 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6888 2.0746 -0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0358 0.8552 1.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3027 -2.1101 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8684 -1.3598 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8022 -0.6355 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2924 -0.8534 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1161 -1.1200 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5212 1.2009 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8795 0.9351 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8364 0.8552 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6257 -1.1832 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2112 -1.4640 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9872 1.6495 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3959 0.5894 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0447 0.0780 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4295 1.7534 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 10 13 1 0 + 13 14 1 0 + 2 15 1 0 + 15 16 2 0 + 15 17 1 0 + 8 3 2 0 + 12 5 1 0 + 1 18 1 0 + 1 19 1 0 + 1 20 1 0 + 2 21 1 0 + 4 22 1 0 + 7 23 1 0 + 8 24 1 0 + 9 25 1 0 + 11 26 1 0 + 12 27 1 0 + 14 28 1 0 + 14 29 1 0 + 14 30 1 0 + 17 31 1 0 +M END diff --git a/structures_3d/CMWTZPSULFXXJA-VIFPVBQESA-N.xyz b/structures_3d/CMWTZPSULFXXJA-VIFPVBQESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..657f683c931aaea28ac0e51aca72a0c2fe24aef0 --- /dev/null +++ b/structures_3d/CMWTZPSULFXXJA-VIFPVBQESA-N.xyz @@ -0,0 +1,33 @@ +31 + +C -3.818692 -1.151195 -0.958135 +C -3.172992 -0.312505 0.145146 +C -1.682362 -0.119863 -0.091905 +C -0.756747 -0.610797 0.844517 +C 0.628816 -0.462518 0.654700 +C 1.105242 0.194622 -0.499995 +C 0.180081 0.685211 -1.433126 +C -1.194129 0.529010 -1.232788 +C 2.492000 0.345908 -0.691898 +C 3.401750 -0.147142 0.245305 +C 2.923524 -0.796463 1.382924 +C 1.551390 -0.953990 1.588950 +O 4.764883 -0.061336 0.168709 +C 5.305689 0.602360 -0.966484 +C -3.935354 0.993341 0.295909 +O -3.688834 2.074592 -0.212138 +O -5.035783 0.855197 1.069035 +H -3.302676 -2.110100 -1.078010 +H -4.868373 -1.359813 -0.722986 +H -3.802211 -0.635494 -1.924913 +H -3.292430 -0.853366 1.093980 +H -1.116129 -1.120006 1.737425 +H 0.521195 1.200932 -2.328147 +H -1.879521 0.935077 -1.974634 +H 2.836441 0.855249 -1.586012 +H 3.625685 -1.183178 2.117432 +H 1.211185 -1.464016 2.486975 +H 4.987193 1.649484 -1.000858 +H 6.395914 0.589372 -0.873247 +H 5.044703 0.078033 -1.891693 +H -5.429458 1.753391 1.073459 diff --git a/structures_3d/CNOUPIFKVASHCB-UHFFFAOYSA-N.pdb b/structures_3d/CNOUPIFKVASHCB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..24736da6603d83e8d04e64651dd1ebf51c2c12b0 --- /dev/null +++ b/structures_3d/CNOUPIFKVASHCB-UHFFFAOYSA-N.pdb @@ -0,0 +1,168 @@ +HETATM 1 O1 UNL 1 -1.810 0.895 2.345 1.00 0.00 O +HETATM 2 C1 UNL 1 -0.842 0.139 2.253 1.00 0.00 C +HETATM 3 N1 UNL 1 -0.835 -1.139 2.756 1.00 0.00 N +HETATM 4 C2 UNL 1 -2.003 -1.742 3.352 1.00 0.00 C +HETATM 5 C3 UNL 1 -2.710 -2.671 2.363 1.00 0.00 C +HETATM 6 O2 UNL 1 -2.243 -2.998 1.273 1.00 0.00 O +HETATM 7 N2 UNL 1 -3.902 -3.167 2.837 1.00 0.00 N +HETATM 8 C4 UNL 1 -4.733 -4.089 2.074 1.00 0.00 C +HETATM 9 C5 UNL 1 -6.013 -3.392 1.609 1.00 0.00 C +HETATM 10 O3 UNL 1 -7.122 -3.892 1.787 1.00 0.00 O +HETATM 11 N3 UNL 1 -5.828 -2.206 0.934 1.00 0.00 N +HETATM 12 C6 UNL 1 -6.956 -1.403 0.466 1.00 0.00 C +HETATM 13 C7 UNL 1 -6.539 -0.695 -0.832 1.00 0.00 C +HETATM 14 O4 UNL 1 -5.378 -0.370 -1.081 1.00 0.00 O +HETATM 15 N4 UNL 1 -7.575 -0.398 -1.688 1.00 0.00 N +HETATM 16 C8 UNL 1 -7.366 0.281 -2.957 1.00 0.00 C +HETATM 17 C9 UNL 1 -7.315 1.808 -2.820 1.00 0.00 C +HETATM 18 O5 UNL 1 -7.909 2.563 -3.586 1.00 0.00 O +HETATM 19 N5 UNL 1 -6.498 2.275 -1.812 1.00 0.00 N +HETATM 20 C10 UNL 1 -6.140 3.683 -1.696 1.00 0.00 C +HETATM 21 C11 UNL 1 -7.231 4.604 -1.130 1.00 0.00 C +HETATM 22 O6 UNL 1 -6.979 5.621 -0.492 1.00 0.00 O +HETATM 23 N6 UNL 1 -8.523 4.317 -1.473 1.00 0.00 N +HETATM 24 C12 UNL 1 -7.369 -0.384 1.537 1.00 0.00 C +HETATM 25 C13 UNL 1 -8.685 0.272 1.272 1.00 0.00 C +HETATM 26 C14 UNL 1 -8.878 1.600 0.945 1.00 0.00 C +HETATM 27 N7 UNL 1 -10.219 1.809 0.773 1.00 0.00 N +HETATM 28 C15 UNL 1 -10.912 0.642 0.990 1.00 0.00 C +HETATM 29 C16 UNL 1 -9.977 -0.340 1.318 1.00 0.00 C +HETATM 30 C17 UNL 1 -10.435 -1.643 1.603 1.00 0.00 C +HETATM 31 C18 UNL 1 -11.806 -1.915 1.546 1.00 0.00 C +HETATM 32 C19 UNL 1 -12.717 -0.913 1.214 1.00 0.00 C +HETATM 33 C20 UNL 1 -12.286 0.386 0.927 1.00 0.00 C +HETATM 34 C21 UNL 1 0.459 0.578 1.553 1.00 0.00 C +HETATM 35 N8 UNL 1 1.497 -0.445 1.453 1.00 0.00 N +HETATM 36 C22 UNL 1 2.327 -0.689 2.530 1.00 0.00 C +HETATM 37 O7 UNL 1 2.067 -0.321 3.672 1.00 0.00 O +HETATM 38 C23 UNL 1 3.522 -1.605 2.224 1.00 0.00 C +HETATM 39 N9 UNL 1 3.849 -1.753 0.809 1.00 0.00 N +HETATM 40 C24 UNL 1 4.662 -0.813 0.194 1.00 0.00 C +HETATM 41 O8 UNL 1 4.903 0.269 0.724 1.00 0.00 O +HETATM 42 C25 UNL 1 5.196 -1.218 -1.196 1.00 0.00 C +HETATM 43 C26 UNL 1 6.145 -2.427 -1.131 1.00 0.00 C +HETATM 44 C27 UNL 1 7.404 -2.208 -0.342 1.00 0.00 C +HETATM 45 C28 UNL 1 7.518 -2.230 1.037 1.00 0.00 C +HETATM 46 N10 UNL 1 8.826 -1.990 1.368 1.00 0.00 N +HETATM 47 C29 UNL 1 9.589 -1.862 0.228 1.00 0.00 C +HETATM 48 C30 UNL 1 8.724 -1.975 -0.863 1.00 0.00 C +HETATM 49 C31 UNL 1 9.264 -1.869 -2.163 1.00 0.00 C +HETATM 50 C32 UNL 1 10.639 -1.666 -2.324 1.00 0.00 C +HETATM 51 C33 UNL 1 11.477 -1.560 -1.214 1.00 0.00 C +HETATM 52 C34 UNL 1 10.968 -1.657 0.084 1.00 0.00 C +HETATM 53 N11 UNL 1 5.797 -0.064 -1.854 1.00 0.00 N +HETATM 54 C35 UNL 1 5.874 0.047 -3.218 1.00 0.00 C +HETATM 55 O9 UNL 1 5.378 -0.787 -3.976 1.00 0.00 O +HETATM 56 C36 UNL 1 6.550 1.317 -3.737 1.00 0.00 C +HETATM 57 N12 UNL 1 7.941 1.419 -3.326 1.00 0.00 N +HETATM 58 C37 UNL 1 8.289 1.939 -2.100 1.00 0.00 C +HETATM 59 O10 UNL 1 7.456 2.172 -1.223 1.00 0.00 O +HETATM 60 C38 UNL 1 9.795 2.126 -1.896 1.00 0.00 C +HETATM 61 N13 UNL 1 10.035 3.156 -0.902 1.00 0.00 N +HETATM 62 C39 UNL 1 10.161 4.470 -1.286 1.00 0.00 C +HETATM 63 O11 UNL 1 10.219 4.830 -2.460 1.00 0.00 O +HETATM 64 C40 UNL 1 10.251 5.442 -0.139 1.00 0.00 C +HETATM 65 H1 UNL 1 -0.103 -1.744 2.413 1.00 0.00 H +HETATM 66 H2 UNL 1 -2.699 -0.975 3.700 1.00 0.00 H +HETATM 67 H3 UNL 1 -1.657 -2.338 4.199 1.00 0.00 H +HETATM 68 H4 UNL 1 -4.291 -2.797 3.690 1.00 0.00 H +HETATM 69 H5 UNL 1 -5.007 -4.911 2.749 1.00 0.00 H +HETATM 70 H6 UNL 1 -4.208 -4.488 1.201 1.00 0.00 H +HETATM 71 H7 UNL 1 -4.885 -1.888 0.720 1.00 0.00 H +HETATM 72 H8 UNL 1 -7.779 -2.091 0.228 1.00 0.00 H +HETATM 73 H9 UNL 1 -8.520 -0.416 -1.324 1.00 0.00 H +HETATM 74 H10 UNL 1 -8.202 0.013 -3.612 1.00 0.00 H +HETATM 75 H11 UNL 1 -6.431 -0.062 -3.410 1.00 0.00 H +HETATM 76 H12 UNL 1 -5.818 1.603 -1.454 1.00 0.00 H +HETATM 77 H13 UNL 1 -5.276 3.733 -1.024 1.00 0.00 H +HETATM 78 H14 UNL 1 -5.850 4.065 -2.681 1.00 0.00 H +HETATM 79 H15 UNL 1 -8.662 3.802 -2.343 1.00 0.00 H +HETATM 80 H16 UNL 1 -9.181 5.065 -1.291 1.00 0.00 H +HETATM 81 H17 UNL 1 -6.592 0.388 1.645 1.00 0.00 H +HETATM 82 H18 UNL 1 -7.429 -0.884 2.511 1.00 0.00 H +HETATM 83 H19 UNL 1 -8.179 2.419 0.831 1.00 0.00 H +HETATM 84 H20 UNL 1 -10.646 2.689 0.527 1.00 0.00 H +HETATM 85 H21 UNL 1 -9.738 -2.433 1.878 1.00 0.00 H +HETATM 86 H22 UNL 1 -12.159 -2.919 1.771 1.00 0.00 H +HETATM 87 H23 UNL 1 -13.779 -1.148 1.178 1.00 0.00 H +HETATM 88 H24 UNL 1 -13.002 1.163 0.676 1.00 0.00 H +HETATM 89 H25 UNL 1 0.207 0.869 0.524 1.00 0.00 H +HETATM 90 H26 UNL 1 0.864 1.447 2.085 1.00 0.00 H +HETATM 91 H27 UNL 1 1.966 -0.529 0.559 1.00 0.00 H +HETATM 92 H28 UNL 1 4.399 -1.218 2.755 1.00 0.00 H +HETATM 93 H29 UNL 1 3.281 -2.604 2.602 1.00 0.00 H +HETATM 94 H30 UNL 1 3.778 -2.679 0.405 1.00 0.00 H +HETATM 95 H31 UNL 1 4.323 -1.510 -1.795 1.00 0.00 H +HETATM 96 H32 UNL 1 5.627 -3.292 -0.702 1.00 0.00 H +HETATM 97 H33 UNL 1 6.419 -2.718 -2.151 1.00 0.00 H +HETATM 98 H34 UNL 1 6.782 -2.381 1.819 1.00 0.00 H +HETATM 99 H35 UNL 1 9.198 -1.954 2.307 1.00 0.00 H +HETATM 100 H36 UNL 1 8.618 -1.958 -3.035 1.00 0.00 H +HETATM 101 H37 UNL 1 11.059 -1.607 -3.326 1.00 0.00 H +HETATM 102 H38 UNL 1 12.546 -1.414 -1.361 1.00 0.00 H +HETATM 103 H39 UNL 1 11.625 -1.583 0.949 1.00 0.00 H +HETATM 104 H40 UNL 1 6.227 0.657 -1.269 1.00 0.00 H +HETATM 105 H41 UNL 1 6.532 1.302 -4.830 1.00 0.00 H +HETATM 106 H42 UNL 1 5.989 2.192 -3.395 1.00 0.00 H +HETATM 107 H43 UNL 1 8.648 1.346 -4.043 1.00 0.00 H +HETATM 108 H44 UNL 1 10.217 1.192 -1.513 1.00 0.00 H +HETATM 109 H45 UNL 1 10.283 2.388 -2.841 1.00 0.00 H +HETATM 110 H46 UNL 1 9.632 2.974 0.007 1.00 0.00 H +HETATM 111 H47 UNL 1 11.242 5.906 -0.142 1.00 0.00 H +HETATM 112 H48 UNL 1 10.099 4.949 0.828 1.00 0.00 H +HETATM 113 H49 UNL 1 9.484 6.211 -0.251 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 34 +CONECT 3 4 65 +CONECT 4 5 66 67 +CONECT 5 6 6 7 +CONECT 7 8 68 +CONECT 8 9 69 70 +CONECT 9 10 10 11 +CONECT 11 12 71 +CONECT 12 13 24 72 +CONECT 13 14 14 15 +CONECT 15 16 73 +CONECT 16 17 74 75 +CONECT 17 18 18 19 +CONECT 19 20 76 +CONECT 20 21 77 78 +CONECT 21 22 22 23 +CONECT 23 79 80 +CONECT 24 25 81 82 +CONECT 25 26 26 29 +CONECT 26 27 83 +CONECT 27 28 84 +CONECT 28 29 33 33 +CONECT 29 30 30 +CONECT 30 31 85 +CONECT 31 32 32 86 +CONECT 32 33 87 +CONECT 33 88 +CONECT 34 35 89 90 +CONECT 35 36 91 +CONECT 36 37 37 38 +CONECT 38 39 92 93 +CONECT 39 40 94 +CONECT 40 41 41 42 +CONECT 42 43 53 95 +CONECT 43 44 96 97 +CONECT 44 45 45 48 +CONECT 45 46 98 +CONECT 46 47 99 +CONECT 47 48 52 52 +CONECT 48 49 49 +CONECT 49 50 100 +CONECT 50 51 51 101 +CONECT 51 52 102 +CONECT 52 103 +CONECT 53 54 104 +CONECT 54 55 55 56 +CONECT 56 57 105 106 +CONECT 57 58 107 +CONECT 58 59 59 60 +CONECT 60 61 108 109 +CONECT 61 62 110 +CONECT 62 63 63 64 +CONECT 64 111 112 113 +END diff --git a/structures_3d/CNOUPIFKVASHCB-UHFFFAOYSA-N.sdf b/structures_3d/CNOUPIFKVASHCB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..aeb68a81685c365e13274c93d3d221bf4daae9b7 --- /dev/null +++ b/structures_3d/CNOUPIFKVASHCB-UHFFFAOYSA-N.sdf @@ -0,0 +1,234 @@ + + RDKit 3D + +113116 0 0 0 0 0 0 0 0999 V2000 + -1.8101 0.8949 2.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8420 0.1391 2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8346 -1.1394 2.7556 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0027 -1.7420 3.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7100 -2.6706 2.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2427 -2.9978 1.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9022 -3.1671 2.8368 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7333 -4.0885 2.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0134 -3.3920 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1221 -3.8921 1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8280 -2.2058 0.9343 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9563 -1.4034 0.4662 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.5391 -0.6949 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3782 -0.3700 -1.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5754 -0.3978 -1.6877 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3657 0.2809 -2.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3146 1.8080 -2.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9090 2.5629 -3.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4984 2.2755 -1.8118 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1405 3.6833 -1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2311 4.6043 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9792 5.6214 -0.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5235 4.3171 -1.4726 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3687 -0.3838 1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6847 0.2725 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8776 1.6004 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2188 1.8089 0.7727 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9123 0.6418 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9769 -0.3404 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4353 -1.6427 1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8065 -1.9145 1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7171 -0.9134 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2863 0.3864 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4586 0.5777 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4965 -0.4450 1.4534 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3275 -0.6891 2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0674 -0.3214 3.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5224 -1.6049 2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8495 -1.7527 0.8091 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6620 -0.8126 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9034 0.2692 0.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1964 -1.2176 -1.1960 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1453 -2.4267 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4043 -2.2077 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5184 -2.2301 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8265 -1.9899 1.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5893 -1.8617 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7237 -1.9752 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2640 -1.8688 -2.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 -1.6655 -2.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4766 -1.5596 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9677 -1.6569 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7965 -0.0643 -1.8542 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8738 0.0472 -3.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3776 -0.7866 -3.9763 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5498 1.3167 -3.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9406 1.4194 -3.3261 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2891 1.9386 -2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4560 2.1721 -1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7950 2.1261 -1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0354 3.1559 -0.9022 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1613 4.4704 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2193 4.8298 -2.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2510 5.4416 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1031 -1.7440 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6992 -0.9750 3.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6573 -2.3384 4.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2907 -2.7969 3.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0066 -4.9109 2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2080 -4.4882 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8845 -1.8878 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7786 -2.0907 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5197 -0.4163 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2020 0.0131 -3.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4313 -0.0615 -3.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8183 1.6030 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2763 3.7330 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8499 4.0650 -2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6621 3.8017 -2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1807 5.0646 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5922 0.3877 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4292 -0.8845 2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1793 2.4192 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6456 2.6890 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7379 -2.4330 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1589 -2.9189 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7788 -1.1481 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0017 1.1629 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2075 0.8691 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8636 1.4473 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9660 -0.5288 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3991 -1.2183 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2807 -2.6043 2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7779 -2.6793 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3226 -1.5096 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6271 -3.2921 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4186 -2.7185 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7821 -2.3808 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1982 -1.9537 2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6183 -1.9577 -3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0594 -1.6069 -3.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5460 -1.4143 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6251 -1.5831 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2268 0.6569 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5319 1.3016 -4.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9890 2.1918 -3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6484 1.3459 -4.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2166 1.1918 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2831 2.3879 -2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6321 2.9741 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2420 5.9056 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0988 4.9495 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4836 6.2114 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 12 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 2 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 2 0 + 40 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 2 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 49 50 1 0 + 50 51 2 0 + 51 52 1 0 + 42 53 1 0 + 53 54 1 0 + 54 55 2 0 + 54 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 2 0 + 58 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 2 0 + 62 64 1 0 + 29 25 1 0 + 48 44 1 0 + 33 28 2 0 + 52 47 2 0 + 3 65 1 0 + 4 66 1 0 + 4 67 1 0 + 7 68 1 0 + 8 69 1 0 + 8 70 1 0 + 11 71 1 0 + 12 72 1 6 + 15 73 1 0 + 16 74 1 0 + 16 75 1 0 + 19 76 1 0 + 20 77 1 0 + 20 78 1 0 + 23 79 1 0 + 23 80 1 0 + 24 81 1 0 + 24 82 1 0 + 26 83 1 0 + 27 84 1 0 + 30 85 1 0 + 31 86 1 0 + 32 87 1 0 + 33 88 1 0 + 34 89 1 0 + 34 90 1 0 + 35 91 1 0 + 38 92 1 0 + 38 93 1 0 + 39 94 1 0 + 42 95 1 6 + 43 96 1 0 + 43 97 1 0 + 45 98 1 0 + 46 99 1 0 + 49100 1 0 + 50101 1 0 + 51102 1 0 + 52103 1 0 + 53104 1 0 + 56105 1 0 + 56106 1 0 + 57107 1 0 + 60108 1 0 + 60109 1 0 + 61110 1 0 + 64111 1 0 + 64112 1 0 + 64113 1 0 +M END diff --git a/structures_3d/CNOUPIFKVASHCB-UHFFFAOYSA-N.xyz b/structures_3d/CNOUPIFKVASHCB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..efe4e16a2f42f9e62d92d6d585dd614eb13d6c5e --- /dev/null +++ b/structures_3d/CNOUPIFKVASHCB-UHFFFAOYSA-N.xyz @@ -0,0 +1,115 @@ +113 + +O -1.810140 0.894924 2.345038 +C -0.842028 0.139073 2.253149 +N -0.834565 -1.139377 2.755633 +C -2.002698 -1.742039 3.352300 +C -2.710003 -2.670588 2.362790 +O -2.242653 -2.997754 1.273289 +N -3.902227 -3.167084 2.836849 +C -4.733316 -4.088500 2.074085 +C -6.013406 -3.391960 1.609031 +O -7.122102 -3.892071 1.787473 +N -5.828000 -2.205756 0.934337 +C -6.956277 -1.403445 0.466217 +C -6.539083 -0.694869 -0.832307 +O -5.378223 -0.370012 -1.080725 +N -7.575386 -0.397799 -1.687747 +C -7.365711 0.280860 -2.957203 +C -7.314602 1.807979 -2.819795 +O -7.908955 2.562875 -3.586381 +N -6.498438 2.275451 -1.811791 +C -6.140486 3.683283 -1.696095 +C -7.231142 4.604252 -1.129901 +O -6.979234 5.621355 -0.491823 +N -8.523493 4.317142 -1.472636 +C -7.368678 -0.383807 1.537457 +C -8.684697 0.272485 1.271934 +C -8.877605 1.600425 0.944925 +N -10.218772 1.808894 0.772725 +C -10.912339 0.641767 0.990298 +C -9.976921 -0.340431 1.317812 +C -10.435255 -1.642652 1.602950 +C -11.806493 -1.914549 1.545966 +C -12.717073 -0.913368 1.214362 +C -12.286344 0.386404 0.927148 +C 0.458624 0.577663 1.552745 +N 1.496531 -0.445014 1.453386 +C 2.327454 -0.689097 2.529966 +O 2.067364 -0.321427 3.672229 +C 3.522398 -1.604932 2.223997 +N 3.849463 -1.752724 0.809089 +C 4.662036 -0.812648 0.194166 +O 4.903374 0.269243 0.724450 +C 5.196379 -1.217561 -1.195978 +C 6.145256 -2.426727 -1.131291 +C 7.404336 -2.207706 -0.341787 +C 7.518391 -2.230107 1.036783 +N 8.826457 -1.989874 1.367985 +C 9.589325 -1.861691 0.227706 +C 8.723660 -1.975237 -0.862787 +C 9.263983 -1.868801 -2.163108 +C 10.638955 -1.665532 -2.323929 +C 11.476581 -1.559606 -1.213767 +C 10.967729 -1.656930 0.084483 +N 5.796507 -0.064287 -1.854197 +C 5.873786 0.047196 -3.218422 +O 5.377574 -0.786647 -3.976277 +C 6.549809 1.316715 -3.736516 +N 7.940590 1.419377 -3.326081 +C 8.289125 1.938635 -2.100089 +O 7.455970 2.172145 -1.223168 +C 9.794989 2.126140 -1.895685 +N 10.035382 3.155914 -0.902157 +C 10.161323 4.470411 -1.285675 +O 10.219313 4.829775 -2.460286 +C 10.250953 5.441565 -0.138518 +H -0.103136 -1.744001 2.413093 +H -2.699157 -0.975000 3.699722 +H -1.657297 -2.338376 4.199195 +H -4.290710 -2.796862 3.689845 +H -5.006588 -4.910925 2.748710 +H -4.208015 -4.488188 1.200749 +H -4.884536 -1.887822 0.720388 +H -7.778576 -2.090739 0.227901 +H -8.519713 -0.416327 -1.323668 +H -8.202021 0.013061 -3.611611 +H -6.431274 -0.061524 -3.409952 +H -5.818305 1.602974 -1.454257 +H -5.276250 3.733015 -1.023729 +H -5.849919 4.065015 -2.680820 +H -8.662106 3.801719 -2.343489 +H -9.180719 5.064645 -1.291299 +H -6.592241 0.387708 1.644856 +H -7.429159 -0.884472 2.511467 +H -8.179293 2.419185 0.830873 +H -10.645609 2.689011 0.527387 +H -9.737869 -2.433028 1.878055 +H -12.158905 -2.918879 1.771124 +H -13.778774 -1.148148 1.178228 +H -13.001661 1.162921 0.676366 +H 0.207461 0.869145 0.524324 +H 0.863609 1.447332 2.085155 +H 1.966011 -0.528768 0.558727 +H 4.399076 -1.218258 2.755005 +H 3.280727 -2.604343 2.601561 +H 3.777877 -2.679279 0.405237 +H 4.322637 -1.509576 -1.795489 +H 5.627074 -3.292120 -0.702029 +H 6.418575 -2.718486 -2.151277 +H 6.782112 -2.380807 1.819454 +H 9.198192 -1.953672 2.306731 +H 8.618272 -1.957672 -3.035189 +H 11.059443 -1.606878 -3.326382 +H 12.546035 -1.414269 -1.361138 +H 11.625109 -1.583052 0.948857 +H 6.226800 0.656914 -1.268801 +H 6.531868 1.301584 -4.830060 +H 5.988988 2.191821 -3.394619 +H 8.648380 1.345921 -4.043437 +H 10.216638 1.191761 -1.513092 +H 10.283132 2.387860 -2.841261 +H 9.632071 2.974140 0.007227 +H 11.242024 5.905571 -0.142370 +H 10.098835 4.949473 0.827629 +H 9.483612 6.211357 -0.251182 diff --git a/structures_3d/CNTRBKGZQAHTGV-UHFFFAOYSA-N.pdb b/structures_3d/CNTRBKGZQAHTGV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1f9293c06a559c15d4ed5f35e8b64ca390efdedb --- /dev/null +++ b/structures_3d/CNTRBKGZQAHTGV-UHFFFAOYSA-N.pdb @@ -0,0 +1,118 @@ +HETATM 1 O1 UNL 1 1.512 -0.490 -1.761 1.00 0.00 O +HETATM 2 C1 UNL 1 2.576 -0.700 -0.924 1.00 0.00 C +HETATM 3 C2 UNL 1 2.864 -2.043 -0.601 1.00 0.00 C +HETATM 4 C3 UNL 1 1.960 -3.188 -1.026 1.00 0.00 C +HETATM 5 C4 UNL 1 0.573 -3.220 -0.405 1.00 0.00 C +HETATM 6 C5 UNL 1 0.385 -3.831 0.848 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.896 -3.886 1.407 1.00 0.00 C +HETATM 8 S1 UNL 1 -1.211 -4.683 3.003 1.00 0.00 S +HETATM 9 O2 UNL 1 0.055 -5.320 3.351 1.00 0.00 O +HETATM 10 O3 UNL 1 -1.599 -3.548 3.847 1.00 0.00 O1- +HETATM 11 O4 UNL 1 -2.288 -5.618 2.688 1.00 0.00 O +HETATM 12 C7 UNL 1 -1.989 -3.298 0.762 1.00 0.00 C +HETATM 13 C8 UNL 1 -1.825 -2.636 -0.460 1.00 0.00 C +HETATM 14 C9 UNL 1 -3.024 -1.977 -1.098 1.00 0.00 C +HETATM 15 C10 UNL 1 -2.999 -0.490 -1.437 1.00 0.00 C +HETATM 16 C11 UNL 1 -3.664 -0.119 -2.628 1.00 0.00 C +HETATM 17 C12 UNL 1 -3.785 1.219 -2.990 1.00 0.00 C +HETATM 18 S2 UNL 1 -4.698 1.697 -4.482 1.00 0.00 S +HETATM 19 O5 UNL 1 -3.796 2.657 -5.114 1.00 0.00 O +HETATM 20 O6 UNL 1 -5.920 2.266 -3.926 1.00 0.00 O1- +HETATM 21 O7 UNL 1 -4.878 0.446 -5.213 1.00 0.00 O +HETATM 22 C13 UNL 1 -2.481 0.535 -0.605 1.00 0.00 C +HETATM 23 O8 UNL 1 -1.880 0.170 0.574 1.00 0.00 O +HETATM 24 C14 UNL 1 -2.622 0.562 1.728 1.00 0.00 C +HETATM 25 C15 UNL 1 -2.533 -0.383 2.918 1.00 0.00 C +HETATM 26 O9 UNL 1 -1.458 -1.186 2.905 1.00 0.00 O +HETATM 27 O10 UNL 1 -3.369 -0.415 3.818 1.00 0.00 O +HETATM 28 C16 UNL 1 -0.554 -2.661 -1.049 1.00 0.00 C +HETATM 29 O11 UNL 1 -0.428 -2.133 -2.307 1.00 0.00 O +HETATM 30 C17 UNL 1 4.069 -2.317 0.063 1.00 0.00 C +HETATM 31 C18 UNL 1 4.930 -1.271 0.408 1.00 0.00 C +HETATM 32 S3 UNL 1 6.584 -1.689 1.044 1.00 0.00 S +HETATM 33 O12 UNL 1 6.307 -2.629 2.124 1.00 0.00 O +HETATM 34 O13 UNL 1 7.227 -2.272 -0.133 1.00 0.00 O1- +HETATM 35 O14 UNL 1 7.143 -0.407 1.466 1.00 0.00 O +HETATM 36 C19 UNL 1 4.572 0.066 0.182 1.00 0.00 C +HETATM 37 C20 UNL 1 3.382 0.377 -0.501 1.00 0.00 C +HETATM 38 C21 UNL 1 3.094 1.830 -0.849 1.00 0.00 C +HETATM 39 C22 UNL 1 1.953 2.508 -0.103 1.00 0.00 C +HETATM 40 C23 UNL 1 2.243 3.285 1.033 1.00 0.00 C +HETATM 41 C24 UNL 1 1.223 4.004 1.658 1.00 0.00 C +HETATM 42 S4 UNL 1 1.588 5.246 2.934 1.00 0.00 S +HETATM 43 O15 UNL 1 0.748 4.831 4.050 1.00 0.00 O +HETATM 44 O16 UNL 1 1.173 6.488 2.284 1.00 0.00 O1- +HETATM 45 O17 UNL 1 3.027 5.121 3.158 1.00 0.00 O +HETATM 46 C25 UNL 1 -0.105 3.863 1.244 1.00 0.00 C +HETATM 47 C26 UNL 1 -0.445 3.058 0.137 1.00 0.00 C +HETATM 48 C27 UNL 1 -1.912 3.056 -0.250 1.00 0.00 C +HETATM 49 C28 UNL 1 -2.520 1.892 -1.014 1.00 0.00 C +HETATM 50 C29 UNL 1 -3.205 2.215 -2.206 1.00 0.00 C +HETATM 51 C30 UNL 1 0.614 2.458 -0.564 1.00 0.00 C +HETATM 52 O18 UNL 1 0.425 1.841 -1.775 1.00 0.00 O +HETATM 53 H1 UNL 1 1.202 0.429 -1.616 1.00 0.00 H +HETATM 54 H2 UNL 1 1.885 -3.184 -2.121 1.00 0.00 H +HETATM 55 H3 UNL 1 2.451 -4.144 -0.800 1.00 0.00 H +HETATM 56 H4 UNL 1 1.223 -4.261 1.391 1.00 0.00 H +HETATM 57 H5 UNL 1 -2.959 -3.343 1.249 1.00 0.00 H +HETATM 58 H6 UNL 1 -3.906 -2.121 -0.458 1.00 0.00 H +HETATM 59 H7 UNL 1 -3.230 -2.555 -2.009 1.00 0.00 H +HETATM 60 H8 UNL 1 -4.109 -0.876 -3.271 1.00 0.00 H +HETATM 61 H9 UNL 1 -3.692 0.644 1.491 1.00 0.00 H +HETATM 62 H10 UNL 1 -2.259 1.530 2.080 1.00 0.00 H +HETATM 63 H11 UNL 1 -1.618 -1.954 3.534 1.00 0.00 H +HETATM 64 H12 UNL 1 0.288 -1.469 -2.209 1.00 0.00 H +HETATM 65 H13 UNL 1 4.376 -3.337 0.282 1.00 0.00 H +HETATM 66 H14 UNL 1 5.256 0.852 0.489 1.00 0.00 H +HETATM 67 H15 UNL 1 2.931 1.904 -1.932 1.00 0.00 H +HETATM 68 H16 UNL 1 4.005 2.426 -0.695 1.00 0.00 H +HETATM 69 H17 UNL 1 3.264 3.390 1.392 1.00 0.00 H +HETATM 70 H18 UNL 1 -0.865 4.432 1.777 1.00 0.00 H +HETATM 71 H19 UNL 1 -2.051 3.974 -0.839 1.00 0.00 H +HETATM 72 H20 UNL 1 -2.530 3.198 0.646 1.00 0.00 H +HETATM 73 H21 UNL 1 -3.303 3.249 -2.536 1.00 0.00 H +HETATM 74 H22 UNL 1 -0.500 1.934 -2.056 1.00 0.00 H +CONECT 1 2 53 +CONECT 2 3 37 37 +CONECT 3 4 30 30 +CONECT 4 5 54 55 +CONECT 5 6 6 28 +CONECT 6 7 56 +CONECT 7 8 12 12 +CONECT 8 9 9 10 11 +CONECT 8 11 +CONECT 12 13 57 +CONECT 13 14 28 28 +CONECT 14 15 58 59 +CONECT 15 16 16 22 +CONECT 16 17 60 +CONECT 17 18 50 50 +CONECT 18 19 19 20 21 +CONECT 18 21 +CONECT 22 23 49 49 +CONECT 23 24 +CONECT 24 25 61 62 +CONECT 25 26 27 27 +CONECT 26 63 +CONECT 28 29 +CONECT 29 64 +CONECT 30 31 65 +CONECT 31 32 36 36 +CONECT 32 33 33 34 35 +CONECT 32 35 +CONECT 36 37 66 +CONECT 37 38 +CONECT 38 39 67 68 +CONECT 39 40 40 51 +CONECT 40 41 69 +CONECT 41 42 46 46 +CONECT 42 43 43 44 45 +CONECT 42 45 +CONECT 46 47 70 +CONECT 47 48 51 51 +CONECT 48 49 71 72 +CONECT 49 50 +CONECT 50 73 +CONECT 51 52 +CONECT 52 74 +END diff --git a/structures_3d/CNTRBKGZQAHTGV-UHFFFAOYSA-N.sdf b/structures_3d/CNTRBKGZQAHTGV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9913365d237442526f07d53bed64fa4b6a4aa82f --- /dev/null +++ b/structures_3d/CNTRBKGZQAHTGV-UHFFFAOYSA-N.sdf @@ -0,0 +1,158 @@ + + RDKit 3D + + 74 78 0 0 0 0 0 0 0 0999 V2000 + 1.5120 -0.4902 -1.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5756 -0.7005 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8637 -2.0434 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9603 -3.1880 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5731 -3.2196 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3847 -3.8308 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8961 -3.8855 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2110 -4.6833 3.0034 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0552 -5.3197 3.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5995 -3.5481 3.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2877 -5.6177 2.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9887 -3.2983 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8249 -2.6363 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0244 -1.9767 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9990 -0.4897 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6637 -0.1187 -2.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7853 1.2189 -2.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6976 1.6973 -4.4821 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7962 2.6565 -5.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9202 2.2657 -3.9265 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8780 0.4455 -5.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4808 0.5352 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8795 0.1697 0.5741 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6220 0.5624 1.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5326 -0.3828 2.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4584 -1.1860 2.9055 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3690 -0.4151 3.8182 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5542 -2.6608 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4279 -2.1334 -2.3069 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0686 -2.3165 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9298 -1.2706 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5838 -1.6887 1.0438 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3070 -2.6294 2.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2275 -2.2716 -0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1432 -0.4073 1.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5716 0.0660 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3823 0.3772 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0942 1.8295 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9530 2.5078 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2426 3.2850 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2232 4.0041 1.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5880 5.2461 2.9337 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7475 4.8311 4.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1729 6.4875 2.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0265 5.1212 3.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1054 3.8634 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4452 3.0584 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9117 3.0563 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5204 1.8922 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2045 2.2149 -2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6145 2.4580 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4254 1.8406 -1.7751 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2023 0.4293 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8850 -3.1836 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4510 -4.1440 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2226 -4.2614 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9593 -3.3430 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9059 -2.1210 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2304 -2.5552 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1088 -0.8758 -3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6921 0.6444 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2586 1.5304 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6178 -1.9544 3.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2879 -1.4694 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3757 -3.3370 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2560 0.8524 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9310 1.9035 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0045 2.4262 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2640 3.3901 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8648 4.4317 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0508 3.9738 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5304 3.1983 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3033 3.2488 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5004 1.9341 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 8 11 2 0 + 7 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 18 21 2 0 + 15 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 25 27 2 0 + 13 28 2 0 + 28 29 1 0 + 3 30 2 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 32 35 2 0 + 31 36 2 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 1 0 + 42 43 2 0 + 42 44 1 0 + 42 45 2 0 + 41 46 2 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 47 51 2 0 + 51 52 1 0 + 37 2 2 0 + 28 5 1 0 + 50 17 2 0 + 49 22 2 0 + 51 39 1 0 + 1 53 1 0 + 4 54 1 0 + 4 55 1 0 + 6 56 1 0 + 12 57 1 0 + 14 58 1 0 + 14 59 1 0 + 16 60 1 0 + 24 61 1 0 + 24 62 1 0 + 26 63 1 0 + 29 64 1 0 + 30 65 1 0 + 36 66 1 0 + 38 67 1 0 + 38 68 1 0 + 40 69 1 0 + 46 70 1 0 + 48 71 1 0 + 48 72 1 0 + 50 73 1 0 + 52 74 1 0 +M CHG 4 10 -1 20 -1 34 -1 44 -1 +M END diff --git a/structures_3d/CNTRBKGZQAHTGV-UHFFFAOYSA-N.xyz b/structures_3d/CNTRBKGZQAHTGV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..591149f0ae4fcfb14f2953076beae1e4b41abcea --- /dev/null +++ b/structures_3d/CNTRBKGZQAHTGV-UHFFFAOYSA-N.xyz @@ -0,0 +1,76 @@ +74 + +O 1.511957 -0.490159 -1.760691 +C 2.575609 -0.700485 -0.924456 +C 2.863675 -2.043384 -0.601445 +C 1.960307 -3.187953 -1.026235 +C 0.573088 -3.219629 -0.405159 +C 0.384698 -3.830803 0.848466 +C -0.896053 -3.885516 1.406689 +S -1.211035 -4.683344 3.003416 +O 0.055224 -5.319745 3.350662 +O -1.599497 -3.548068 3.847151 +O -2.287656 -5.617689 2.687668 +C -1.988657 -3.298277 0.761859 +C -1.824919 -2.636259 -0.459995 +C -3.024380 -1.976663 -1.098083 +C -2.999004 -0.489723 -1.437175 +C -3.663697 -0.118744 -2.628195 +C -3.785281 1.218881 -2.990335 +S -4.697607 1.697280 -4.482103 +O -3.796200 2.656527 -5.114166 +O -5.920207 2.265679 -3.926468 +O -4.877961 0.445506 -5.212980 +C -2.480753 0.535183 -0.605179 +O -1.879526 0.169660 0.574116 +C -2.621956 0.562419 1.728086 +C -2.532643 -0.382769 2.918009 +O -1.458428 -1.185986 2.905472 +O -3.368956 -0.415135 3.818172 +C -0.554222 -2.660765 -1.049100 +O -0.427869 -2.133353 -2.306867 +C 4.068606 -2.316544 0.063414 +C 4.929824 -1.270648 0.408375 +S 6.583769 -1.688723 1.043755 +O 6.306978 -2.629427 2.124297 +O 7.227482 -2.271639 -0.133417 +O 7.143211 -0.407251 1.466381 +C 4.571605 0.065964 0.181942 +C 3.382304 0.377174 -0.500615 +C 3.094166 1.829524 -0.849268 +C 1.953016 2.507825 -0.102988 +C 2.242643 3.285007 1.033069 +C 1.223237 4.004075 1.658425 +S 1.587998 5.246064 2.933713 +O 0.747532 4.831137 4.049920 +O 1.172858 6.487543 2.283550 +O 3.026540 5.121207 3.157974 +C -0.105357 3.863393 1.243512 +C -0.445207 3.058380 0.137427 +C -1.911682 3.056307 -0.249930 +C -2.520439 1.892203 -1.013784 +C -3.204529 2.214858 -2.205775 +C 0.614483 2.457989 -0.563868 +O 0.425364 1.840553 -1.775145 +H 1.202279 0.429334 -1.615686 +H 1.885041 -3.183589 -2.121486 +H 2.451016 -4.143958 -0.800006 +H 1.222638 -4.261386 1.391106 +H -2.959265 -3.342989 1.248526 +H -3.905934 -2.121022 -0.458133 +H -3.230400 -2.555192 -2.009472 +H -4.108838 -0.875805 -3.270781 +H -3.692106 0.644355 1.491118 +H -2.258582 1.530428 2.079951 +H -1.617819 -1.954401 3.534473 +H 0.287937 -1.469355 -2.208841 +H 4.375729 -3.336993 0.281898 +H 5.256044 0.852360 0.489346 +H 2.931043 1.903524 -1.932396 +H 4.004506 2.426177 -0.694933 +H 3.264044 3.390146 1.391778 +H -0.864804 4.431724 1.777059 +H -2.050838 3.973778 -0.839316 +H -2.530424 3.198298 0.646008 +H -3.303313 3.248770 -2.536342 +H -0.500403 1.934142 -2.055969 diff --git a/structures_3d/COLNVLDHVKWLRT-QMMMGPOBSA-N.pdb b/structures_3d/COLNVLDHVKWLRT-QMMMGPOBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7bb89fe1eda889089d91b7774cd0b0f189e37d71 --- /dev/null +++ b/structures_3d/COLNVLDHVKWLRT-QMMMGPOBSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 3.472 -0.236 0.307 1.00 0.00 C +HETATM 2 C2 UNL 1 2.723 0.070 1.442 1.00 0.00 C +HETATM 3 C3 UNL 1 1.373 0.406 1.320 1.00 0.00 C +HETATM 4 C4 UNL 1 0.761 0.444 0.060 1.00 0.00 C +HETATM 5 C5 UNL 1 1.523 0.129 -1.074 1.00 0.00 C +HETATM 6 C6 UNL 1 2.871 -0.208 -0.950 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.702 0.799 -0.070 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.615 -0.432 -0.200 1.00 0.00 C +HETATM 9 C9 UNL 1 -3.031 -0.063 0.253 1.00 0.00 C +HETATM 10 O1 UNL 1 -4.017 0.038 -0.461 1.00 0.00 O +HETATM 11 O2 UNL 1 -3.130 0.138 1.582 1.00 0.00 O +HETATM 12 N1 UNL 1 -1.660 -0.935 -1.600 1.00 0.00 N +HETATM 13 H1 UNL 1 4.521 -0.499 0.402 1.00 0.00 H +HETATM 14 H2 UNL 1 3.189 0.045 2.423 1.00 0.00 H +HETATM 15 H3 UNL 1 0.803 0.638 2.217 1.00 0.00 H +HETATM 16 H4 UNL 1 1.063 0.135 -2.060 1.00 0.00 H +HETATM 17 H5 UNL 1 3.451 -0.452 -1.836 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.990 1.403 0.801 1.00 0.00 H +HETATM 19 H7 UNL 1 -0.836 1.475 -0.926 1.00 0.00 H +HETATM 20 H8 UNL 1 -1.271 -1.255 0.438 1.00 0.00 H +HETATM 21 H9 UNL 1 -4.079 0.341 1.724 1.00 0.00 H +HETATM 22 H10 UNL 1 -2.141 -0.235 -2.170 1.00 0.00 H +HETATM 23 H11 UNL 1 -2.280 -1.746 -1.624 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 15 +CONECT 4 5 7 +CONECT 5 6 6 16 +CONECT 6 17 +CONECT 7 8 18 19 +CONECT 8 9 12 20 +CONECT 9 10 10 11 +CONECT 11 21 +CONECT 12 22 23 +END diff --git a/structures_3d/COLNVLDHVKWLRT-QMMMGPOBSA-N.sdf b/structures_3d/COLNVLDHVKWLRT-QMMMGPOBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0daae773d045ca3598d284a21335b4d2bd4a6737 --- /dev/null +++ b/structures_3d/COLNVLDHVKWLRT-QMMMGPOBSA-N.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 3.4716 -0.2356 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7227 0.0699 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3733 0.4059 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7614 0.4436 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5226 0.1291 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8714 -0.2076 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7020 0.7994 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6146 -0.4318 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0307 -0.0634 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0171 0.0377 -0.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1301 0.1378 1.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6605 -0.9347 -1.5996 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5215 -0.4990 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1894 0.0449 2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8032 0.6383 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0634 0.1354 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4512 -0.4524 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9896 1.4030 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8357 1.4746 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2708 -1.2551 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0788 0.3415 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1415 -0.2351 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2804 -1.7463 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 12 1 0 + 6 1 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 5 16 1 0 + 6 17 1 0 + 7 18 1 0 + 7 19 1 0 + 8 20 1 0 + 11 21 1 0 + 12 22 1 0 + 12 23 1 0 +M END diff --git a/structures_3d/COLNVLDHVKWLRT-QMMMGPOBSA-N.xyz b/structures_3d/COLNVLDHVKWLRT-QMMMGPOBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..975b5bb066b99d9fd9930346fd0845f09fe22f47 --- /dev/null +++ b/structures_3d/COLNVLDHVKWLRT-QMMMGPOBSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C 3.471616 -0.235586 0.307319 +C 2.722750 0.069867 1.442134 +C 1.373283 0.405884 1.320304 +C 0.761408 0.443636 0.059542 +C 1.522584 0.129097 -1.073590 +C 2.871390 -0.207598 -0.949890 +C -0.702001 0.799422 -0.069731 +C -1.614622 -0.431818 -0.199649 +C -3.030712 -0.063424 0.253205 +O -4.017082 0.037682 -0.461459 +O -3.130096 0.137813 1.582121 +N -1.660484 -0.934669 -1.599552 +H 4.521457 -0.499035 0.402473 +H 3.189445 0.044871 2.423213 +H 0.803172 0.638312 2.216898 +H 1.063429 0.135376 -2.060087 +H 3.451249 -0.452358 -1.835735 +H -0.989585 1.403017 0.801461 +H -0.835726 1.474590 -0.926356 +H -1.270774 -1.255148 0.437777 +H -4.078817 0.341489 1.724110 +H -2.141465 -0.235088 -2.170289 +H -2.280415 -1.746330 -1.624219 diff --git a/structures_3d/COLNVLDHVKWLRT-UHFFFAOYSA-N.pdb b/structures_3d/COLNVLDHVKWLRT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c8ed485c9ed505fc3e5a6a0045459ba3ac2aa5c0 --- /dev/null +++ b/structures_3d/COLNVLDHVKWLRT-UHFFFAOYSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 N1 UNL 1 -1.681 0.175 1.604 1.00 0.00 N +HETATM 2 C1 UNL 1 -1.579 -0.324 0.204 1.00 0.00 C +HETATM 3 C2 UNL 1 -2.974 -0.415 -0.437 1.00 0.00 C +HETATM 4 O1 UNL 1 -3.230 -0.512 -1.626 1.00 0.00 O +HETATM 5 O2 UNL 1 -3.982 -0.423 0.467 1.00 0.00 O +HETATM 6 C3 UNL 1 -0.671 0.577 -0.653 1.00 0.00 C +HETATM 7 C4 UNL 1 0.803 0.306 -0.450 1.00 0.00 C +HETATM 8 C5 UNL 1 1.508 -0.491 -1.362 1.00 0.00 C +HETATM 9 C6 UNL 1 2.868 -0.749 -1.175 1.00 0.00 C +HETATM 10 C7 UNL 1 3.534 -0.215 -0.074 1.00 0.00 C +HETATM 11 C8 UNL 1 2.841 0.574 0.842 1.00 0.00 C +HETATM 12 C9 UNL 1 1.483 0.833 0.656 1.00 0.00 C +HETATM 13 H1 UNL 1 -2.088 1.110 1.584 1.00 0.00 H +HETATM 14 H2 UNL 1 -2.391 -0.396 2.071 1.00 0.00 H +HETATM 15 H3 UNL 1 -1.191 -1.348 0.239 1.00 0.00 H +HETATM 16 H4 UNL 1 -4.788 -0.516 -0.084 1.00 0.00 H +HETATM 17 H5 UNL 1 -0.898 0.450 -1.719 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.875 1.638 -0.452 1.00 0.00 H +HETATM 19 H7 UNL 1 1.004 -0.917 -2.227 1.00 0.00 H +HETATM 20 H8 UNL 1 3.406 -1.366 -1.889 1.00 0.00 H +HETATM 21 H9 UNL 1 4.591 -0.417 0.073 1.00 0.00 H +HETATM 22 H10 UNL 1 3.357 0.986 1.706 1.00 0.00 H +HETATM 23 H11 UNL 1 0.953 1.442 1.385 1.00 0.00 H +CONECT 1 2 13 14 +CONECT 2 3 6 15 +CONECT 3 4 4 5 +CONECT 5 16 +CONECT 6 7 17 18 +CONECT 7 8 8 12 +CONECT 8 9 19 +CONECT 9 10 10 20 +CONECT 10 11 21 +CONECT 11 12 12 22 +CONECT 12 23 +END diff --git a/structures_3d/COLNVLDHVKWLRT-UHFFFAOYSA-N.sdf b/structures_3d/COLNVLDHVKWLRT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f1f059c85ad532cbc8c654e48cbd80cb57b6d5e5 --- /dev/null +++ b/structures_3d/COLNVLDHVKWLRT-UHFFFAOYSA-N.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -1.6813 0.1746 1.6042 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5794 -0.3237 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9739 -0.4147 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2295 -0.5121 -1.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9823 -0.4227 0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6709 0.5768 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8031 0.3062 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5084 -0.4914 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8676 -0.7486 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5340 -0.2153 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8414 0.5740 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4826 0.8332 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0881 1.1101 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3914 -0.3964 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.3484 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7882 -0.5156 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8980 0.4496 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8752 1.6376 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0043 -0.9170 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4063 -1.3663 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5915 -0.4172 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3572 0.9855 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9526 1.4417 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 7 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 5 16 1 0 + 6 17 1 0 + 6 18 1 0 + 8 19 1 0 + 9 20 1 0 + 10 21 1 0 + 11 22 1 0 + 12 23 1 0 +M END diff --git a/structures_3d/COLNVLDHVKWLRT-UHFFFAOYSA-N.xyz b/structures_3d/COLNVLDHVKWLRT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7197afcc5ffc4bf005b39d5488b6d0b1be3e0c19 --- /dev/null +++ b/structures_3d/COLNVLDHVKWLRT-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +N -1.681261 0.174571 1.604182 +C -1.579417 -0.323674 0.203614 +C -2.973891 -0.414717 -0.436681 +O -3.229509 -0.512117 -1.626151 +O -3.982320 -0.422696 0.466775 +C -0.670860 0.576797 -0.652802 +C 0.803064 0.306188 -0.449977 +C 1.508353 -0.491362 -1.362325 +C 2.867628 -0.748597 -1.175071 +C 3.533962 -0.215344 -0.073606 +C 2.841434 0.574023 0.842249 +C 1.482604 0.833155 0.655856 +H -2.088085 1.110092 1.584340 +H -2.391446 -0.396370 2.071100 +H -1.190641 -1.348390 0.239483 +H -4.788184 -0.515567 -0.084426 +H -0.898002 0.449625 -1.719440 +H -0.875239 1.637607 -0.452391 +H 1.004283 -0.916970 -2.227190 +H 3.406289 -1.366283 -1.888712 +H 4.591466 -0.417235 0.073056 +H 3.357188 0.985515 1.705677 +H 0.952585 1.441749 1.385363 diff --git a/structures_3d/CONWISUOKHSUDR-UHFFFAOYSA-N.pdb b/structures_3d/CONWISUOKHSUDR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..76ddf186ae977f9c49f7a20098f4cd9814342151 --- /dev/null +++ b/structures_3d/CONWISUOKHSUDR-UHFFFAOYSA-N.pdb @@ -0,0 +1,225 @@ +HETATM 1 C1 UNL 1 0.439 -5.441 -1.520 1.00 0.00 C +HETATM 2 N1 UNL 1 1.775 -5.286 -0.965 1.00 0.00 N +HETATM 3 C2 UNL 1 2.090 -5.253 0.426 1.00 0.00 C +HETATM 4 C3 UNL 1 3.605 -5.519 0.492 1.00 0.00 C +HETATM 5 N2 UNL 1 4.024 -5.072 -0.810 1.00 0.00 N +HETATM 6 C4 UNL 1 2.950 -5.173 -1.712 1.00 0.00 C +HETATM 7 O1 UNL 1 3.025 -5.187 -2.927 1.00 0.00 O +HETATM 8 C5 UNL 1 5.393 -4.880 -1.204 1.00 0.00 C +HETATM 9 N3 UNL 1 5.924 -3.628 -0.720 1.00 0.00 N +HETATM 10 C6 UNL 1 6.747 -3.503 0.448 1.00 0.00 C +HETATM 11 C7 UNL 1 7.253 -2.031 0.408 1.00 0.00 C +HETATM 12 N4 UNL 1 6.746 -1.523 -0.827 1.00 0.00 N +HETATM 13 C8 UNL 1 6.082 -2.515 -1.543 1.00 0.00 C +HETATM 14 O2 UNL 1 5.756 -2.455 -2.714 1.00 0.00 O +HETATM 15 C9 UNL 1 7.101 -0.240 -1.371 1.00 0.00 C +HETATM 16 N5 UNL 1 6.173 0.797 -1.013 1.00 0.00 N +HETATM 17 C10 UNL 1 6.189 1.526 0.218 1.00 0.00 C +HETATM 18 C11 UNL 1 4.939 2.422 0.113 1.00 0.00 C +HETATM 19 N6 UNL 1 4.118 1.774 -0.889 1.00 0.00 N +HETATM 20 C12 UNL 1 4.949 0.932 -1.654 1.00 0.00 C +HETATM 21 O3 UNL 1 4.603 0.364 -2.674 1.00 0.00 O +HETATM 22 C13 UNL 1 2.872 1.112 -0.575 1.00 0.00 C +HETATM 23 N7 UNL 1 1.963 1.871 0.225 1.00 0.00 N +HETATM 24 C14 UNL 1 1.851 3.282 0.097 1.00 0.00 C +HETATM 25 C15 UNL 1 0.375 3.545 0.371 1.00 0.00 C +HETATM 26 N8 UNL 1 -0.023 2.375 1.132 1.00 0.00 N +HETATM 27 C16 UNL 1 0.868 1.338 0.888 1.00 0.00 C +HETATM 28 O4 UNL 1 0.675 0.177 1.200 1.00 0.00 O +HETATM 29 C17 UNL 1 -0.970 2.340 2.220 1.00 0.00 C +HETATM 30 N9 UNL 1 -2.279 2.780 1.846 1.00 0.00 N +HETATM 31 C18 UNL 1 -2.519 3.620 0.725 1.00 0.00 C +HETATM 32 C19 UNL 1 -4.030 3.652 0.635 1.00 0.00 C +HETATM 33 N10 UNL 1 -4.479 3.225 1.923 1.00 0.00 N +HETATM 34 C20 UNL 1 -3.427 2.643 2.625 1.00 0.00 C +HETATM 35 O5 UNL 1 -3.491 2.103 3.713 1.00 0.00 O +HETATM 36 C21 UNL 1 -5.869 3.238 2.310 1.00 0.00 C +HETATM 37 N11 UNL 1 -6.727 2.702 1.278 1.00 0.00 N +HETATM 38 C22 UNL 1 -7.291 3.425 0.151 1.00 0.00 C +HETATM 39 C23 UNL 1 -7.647 2.261 -0.841 1.00 0.00 C +HETATM 40 N12 UNL 1 -7.624 1.078 -0.008 1.00 0.00 N +HETATM 41 C24 UNL 1 -7.042 1.352 1.227 1.00 0.00 C +HETATM 42 O6 UNL 1 -6.753 0.520 2.069 1.00 0.00 O +HETATM 43 C25 UNL 1 -7.700 -0.287 -0.495 1.00 0.00 C +HETATM 44 N13 UNL 1 -6.400 -0.853 -0.751 1.00 0.00 N +HETATM 45 C26 UNL 1 -5.270 -0.045 -1.026 1.00 0.00 C +HETATM 46 C27 UNL 1 -4.093 -0.998 -0.971 1.00 0.00 C +HETATM 47 N14 UNL 1 -4.682 -2.307 -1.008 1.00 0.00 N +HETATM 48 C28 UNL 1 -6.080 -2.200 -0.905 1.00 0.00 C +HETATM 49 O7 UNL 1 -6.884 -3.115 -0.954 1.00 0.00 O +HETATM 50 C29 UNL 1 -3.994 -3.462 -1.553 1.00 0.00 C +HETATM 51 N15 UNL 1 -2.699 -3.758 -0.974 1.00 0.00 N +HETATM 52 C30 UNL 1 -1.776 -2.760 -0.523 1.00 0.00 C +HETATM 53 C31 UNL 1 -0.567 -3.583 -0.086 1.00 0.00 C +HETATM 54 N16 UNL 1 -0.674 -4.823 -0.810 1.00 0.00 N +HETATM 55 C32 UNL 1 -1.971 -4.900 -1.360 1.00 0.00 C +HETATM 56 O8 UNL 1 -2.378 -5.790 -2.088 1.00 0.00 O +HETATM 57 N17 UNL 1 0.541 -2.790 -0.459 1.00 0.00 N +HETATM 58 C33 UNL 1 1.711 -2.748 0.360 1.00 0.00 C +HETATM 59 N18 UNL 1 1.955 -3.971 1.095 1.00 0.00 N +HETATM 60 C34 UNL 1 3.050 -3.825 1.968 1.00 0.00 C +HETATM 61 O9 UNL 1 3.145 -2.950 2.809 1.00 0.00 O +HETATM 62 N19 UNL 1 4.011 -4.770 1.639 1.00 0.00 N +HETATM 63 C35 UNL 1 5.345 -4.741 2.173 1.00 0.00 C +HETATM 64 N20 UNL 1 6.108 -3.611 1.724 1.00 0.00 N +HETATM 65 C36 UNL 1 6.200 -2.422 2.442 1.00 0.00 C +HETATM 66 O10 UNL 1 5.907 -2.274 3.615 1.00 0.00 O +HETATM 67 N21 UNL 1 6.738 -1.447 1.611 1.00 0.00 N +HETATM 68 C37 UNL 1 6.935 -0.082 2.023 1.00 0.00 C +HETATM 69 N22 UNL 1 5.964 0.819 1.450 1.00 0.00 N +HETATM 70 C38 UNL 1 5.095 1.580 2.255 1.00 0.00 C +HETATM 71 O11 UNL 1 4.988 1.517 3.467 1.00 0.00 O +HETATM 72 N23 UNL 1 4.416 2.487 1.438 1.00 0.00 N +HETATM 73 C39 UNL 1 3.599 3.571 1.950 1.00 0.00 C +HETATM 74 N24 UNL 1 2.516 4.064 1.113 1.00 0.00 N +HETATM 75 C40 UNL 1 1.590 4.991 1.658 1.00 0.00 C +HETATM 76 O12 UNL 1 1.823 5.786 2.551 1.00 0.00 O +HETATM 77 N25 UNL 1 0.342 4.793 1.046 1.00 0.00 N +HETATM 78 C41 UNL 1 -0.886 5.458 1.460 1.00 0.00 C +HETATM 79 N26 UNL 1 -2.127 5.002 0.844 1.00 0.00 N +HETATM 80 C42 UNL 1 -3.243 5.823 0.597 1.00 0.00 C +HETATM 81 O13 UNL 1 -3.264 7.041 0.626 1.00 0.00 O +HETATM 82 N27 UNL 1 -4.334 5.000 0.322 1.00 0.00 N +HETATM 83 C43 UNL 1 -5.655 5.399 -0.095 1.00 0.00 C +HETATM 84 N28 UNL 1 -6.426 4.288 -0.627 1.00 0.00 N +HETATM 85 C44 UNL 1 -6.020 3.655 -1.801 1.00 0.00 C +HETATM 86 O14 UNL 1 -5.181 4.080 -2.575 1.00 0.00 O +HETATM 87 N29 UNL 1 -6.622 2.407 -1.860 1.00 0.00 N +HETATM 88 C45 UNL 1 -6.233 1.417 -2.838 1.00 0.00 C +HETATM 89 N30 UNL 1 -5.232 0.500 -2.344 1.00 0.00 N +HETATM 90 C46 UNL 1 -3.971 0.287 -2.897 1.00 0.00 C +HETATM 91 O15 UNL 1 -3.509 0.864 -3.864 1.00 0.00 O +HETATM 92 N31 UNL 1 -3.299 -0.665 -2.109 1.00 0.00 N +HETATM 93 C47 UNL 1 -1.865 -0.669 -2.026 1.00 0.00 C +HETATM 94 N32 UNL 1 -1.234 -1.873 -1.537 1.00 0.00 N +HETATM 95 C48 UNL 1 0.155 -1.767 -1.304 1.00 0.00 C +HETATM 96 O16 UNL 1 0.863 -0.868 -1.723 1.00 0.00 O +HETATM 97 H1 UNL 1 0.439 -5.063 -2.549 1.00 0.00 H +HETATM 98 H2 UNL 1 0.234 -6.516 -1.581 1.00 0.00 H +HETATM 99 H3 UNL 1 1.526 -6.006 0.988 1.00 0.00 H +HETATM 100 H4 UNL 1 3.840 -6.584 0.604 1.00 0.00 H +HETATM 101 H5 UNL 1 5.457 -4.897 -2.297 1.00 0.00 H +HETATM 102 H6 UNL 1 5.996 -5.711 -0.822 1.00 0.00 H +HETATM 103 H7 UNL 1 7.583 -4.210 0.389 1.00 0.00 H +HETATM 104 H8 UNL 1 8.348 -1.991 0.417 1.00 0.00 H +HETATM 105 H9 UNL 1 8.106 0.040 -1.037 1.00 0.00 H +HETATM 106 H10 UNL 1 7.117 -0.317 -2.464 1.00 0.00 H +HETATM 107 H11 UNL 1 7.106 2.121 0.307 1.00 0.00 H +HETATM 108 H12 UNL 1 5.206 3.420 -0.254 1.00 0.00 H +HETATM 109 H13 UNL 1 3.064 0.143 -0.097 1.00 0.00 H +HETATM 110 H14 UNL 1 2.370 0.922 -1.527 1.00 0.00 H +HETATM 111 H15 UNL 1 2.156 3.646 -0.892 1.00 0.00 H +HETATM 112 H16 UNL 1 -0.168 3.583 -0.577 1.00 0.00 H +HETATM 113 H17 UNL 1 -0.599 2.981 3.026 1.00 0.00 H +HETATM 114 H18 UNL 1 -1.046 1.329 2.635 1.00 0.00 H +HETATM 115 H19 UNL 1 -2.127 3.191 -0.201 1.00 0.00 H +HETATM 116 H20 UNL 1 -4.349 2.932 -0.119 1.00 0.00 H +HETATM 117 H21 UNL 1 -6.171 4.267 2.527 1.00 0.00 H +HETATM 118 H22 UNL 1 -5.987 2.653 3.228 1.00 0.00 H +HETATM 119 H23 UNL 1 -8.175 3.975 0.491 1.00 0.00 H +HETATM 120 H24 UNL 1 -8.631 2.387 -1.305 1.00 0.00 H +HETATM 121 H25 UNL 1 -8.301 -0.320 -1.409 1.00 0.00 H +HETATM 122 H26 UNL 1 -8.194 -0.910 0.259 1.00 0.00 H +HETATM 123 H27 UNL 1 -5.109 0.749 -0.295 1.00 0.00 H +HETATM 124 H28 UNL 1 -3.560 -0.844 -0.028 1.00 0.00 H +HETATM 125 H29 UNL 1 -3.863 -3.304 -2.630 1.00 0.00 H +HETATM 126 H30 UNL 1 -4.628 -4.350 -1.444 1.00 0.00 H +HETATM 127 H31 UNL 1 -2.141 -2.197 0.340 1.00 0.00 H +HETATM 128 H32 UNL 1 -0.605 -3.796 0.988 1.00 0.00 H +HETATM 129 H33 UNL 1 1.584 -1.946 1.088 1.00 0.00 H +HETATM 130 H34 UNL 1 2.581 -2.486 -0.253 1.00 0.00 H +HETATM 131 H35 UNL 1 5.256 -4.693 3.264 1.00 0.00 H +HETATM 132 H36 UNL 1 5.871 -5.666 1.914 1.00 0.00 H +HETATM 133 H37 UNL 1 7.945 0.240 1.742 1.00 0.00 H +HETATM 134 H38 UNL 1 6.871 -0.031 3.115 1.00 0.00 H +HETATM 135 H39 UNL 1 3.167 3.258 2.909 1.00 0.00 H +HETATM 136 H40 UNL 1 4.262 4.416 2.167 1.00 0.00 H +HETATM 137 H41 UNL 1 -0.762 6.532 1.281 1.00 0.00 H +HETATM 138 H42 UNL 1 -0.992 5.337 2.545 1.00 0.00 H +HETATM 139 H43 UNL 1 -5.542 6.162 -0.873 1.00 0.00 H +HETATM 140 H44 UNL 1 -6.188 5.849 0.748 1.00 0.00 H +HETATM 141 H45 UNL 1 -7.119 0.844 -3.129 1.00 0.00 H +HETATM 142 H46 UNL 1 -5.848 1.914 -3.734 1.00 0.00 H +HETATM 143 H47 UNL 1 -1.443 -0.442 -3.013 1.00 0.00 H +HETATM 144 H48 UNL 1 -1.581 0.164 -1.367 1.00 0.00 H +CONECT 1 2 54 97 98 +CONECT 2 3 6 +CONECT 3 4 59 99 +CONECT 4 5 62 100 +CONECT 5 6 8 +CONECT 6 7 7 +CONECT 8 9 101 102 +CONECT 9 10 13 +CONECT 10 11 64 103 +CONECT 11 12 67 104 +CONECT 12 13 15 +CONECT 13 14 14 +CONECT 15 16 105 106 +CONECT 16 17 20 +CONECT 17 18 69 107 +CONECT 18 19 72 108 +CONECT 19 20 22 +CONECT 20 21 21 +CONECT 22 23 109 110 +CONECT 23 24 27 +CONECT 24 25 74 111 +CONECT 25 26 77 112 +CONECT 26 27 29 +CONECT 27 28 28 +CONECT 29 30 113 114 +CONECT 30 31 34 +CONECT 31 32 79 115 +CONECT 32 33 82 116 +CONECT 33 34 36 +CONECT 34 35 35 +CONECT 36 37 117 118 +CONECT 37 38 41 +CONECT 38 39 84 119 +CONECT 39 40 87 120 +CONECT 40 41 43 +CONECT 41 42 42 +CONECT 43 44 121 122 +CONECT 44 45 48 +CONECT 45 46 89 123 +CONECT 46 47 92 124 +CONECT 47 48 50 +CONECT 48 49 49 +CONECT 50 51 125 126 +CONECT 51 52 55 +CONECT 52 53 94 127 +CONECT 53 54 57 128 +CONECT 54 55 +CONECT 55 56 56 +CONECT 57 58 95 +CONECT 58 59 129 130 +CONECT 59 60 +CONECT 60 61 61 62 +CONECT 62 63 +CONECT 63 64 131 132 +CONECT 64 65 +CONECT 65 66 66 67 +CONECT 67 68 +CONECT 68 69 133 134 +CONECT 69 70 +CONECT 70 71 71 72 +CONECT 72 73 +CONECT 73 74 135 136 +CONECT 74 75 +CONECT 75 76 76 77 +CONECT 77 78 +CONECT 78 79 137 138 +CONECT 79 80 +CONECT 80 81 81 82 +CONECT 82 83 +CONECT 83 84 139 140 +CONECT 84 85 +CONECT 85 86 86 87 +CONECT 87 88 +CONECT 88 89 141 142 +CONECT 89 90 +CONECT 90 91 91 92 +CONECT 92 93 +CONECT 93 94 143 144 +CONECT 94 95 +CONECT 95 96 96 +END diff --git a/structures_3d/CONWISUOKHSUDR-UHFFFAOYSA-N.sdf b/structures_3d/CONWISUOKHSUDR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cd47a13db39aedd1f4ad06df016fa858c9e84f85 --- /dev/null +++ b/structures_3d/CONWISUOKHSUDR-UHFFFAOYSA-N.sdf @@ -0,0 +1,317 @@ + + RDKit 3D + +144168 0 0 0 0 0 0 0 0999 V2000 + 0.4390 -5.4414 -1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7747 -5.2859 -0.9646 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0900 -5.2526 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6051 -5.5192 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0239 -5.0718 -0.8098 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9505 -5.1731 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0252 -5.1866 -2.9273 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3931 -4.8802 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9244 -3.6281 -0.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7472 -3.5030 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2531 -2.0307 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7460 -1.5232 -0.8271 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0824 -2.5150 -1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7559 -2.4545 -2.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1005 -0.2403 -1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1727 0.7970 -1.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1894 1.5256 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9386 2.4220 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1177 1.7743 -0.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9492 0.9318 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6031 0.3640 -2.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8722 1.1121 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9627 1.8711 0.2251 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8510 3.2824 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3752 3.5450 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0231 2.3745 1.1316 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8682 1.3380 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6749 0.1772 1.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9700 2.3401 2.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2790 2.7796 1.8464 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5188 3.6201 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0298 3.6519 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4794 3.2246 1.9231 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4270 2.6427 2.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4912 2.1033 3.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8694 3.2381 2.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7270 2.7019 1.2784 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2910 3.4254 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6468 2.2610 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6238 1.0783 -0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0421 1.3522 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7529 0.5203 2.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7000 -0.2871 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3998 -0.8528 -0.7507 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2701 -0.0454 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0930 -0.9981 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6825 -2.3073 -1.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0802 -2.2005 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8841 -3.1148 -0.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9942 -3.4619 -1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6991 -3.7578 -0.9738 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7760 -2.7603 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5668 -3.5827 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6738 -4.8230 -0.8099 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9713 -4.8998 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3782 -5.7902 -2.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5413 -2.7903 -0.4589 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7106 -2.7485 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9551 -3.9712 1.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0498 -3.8253 1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1451 -2.9501 2.8088 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0111 -4.7701 1.6386 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3455 -4.7412 2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1083 -3.6107 1.7237 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2000 -2.4217 2.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9067 -2.2737 3.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7380 -1.4468 1.6112 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9349 -0.0816 2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9638 0.8188 1.4501 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0946 1.5801 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9879 1.5172 3.4671 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4162 2.4867 1.4375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5987 3.5706 1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5158 4.0642 1.1132 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5899 4.9905 1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8233 5.7862 2.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3421 4.7930 1.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8861 5.4582 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1270 5.0016 0.8438 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2427 5.8233 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2637 7.0411 0.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3340 4.9998 0.3224 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6553 5.3989 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4258 4.2880 -0.6272 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0201 3.6550 -1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1807 4.0803 -2.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6218 2.4073 -1.8605 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2332 1.4171 -2.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2316 0.4997 -2.3439 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9712 0.2871 -2.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5086 0.8636 -3.8643 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2994 -0.6649 -2.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8652 -0.6687 -2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2337 -1.8730 -1.5371 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1546 -1.7673 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8631 -0.8677 -1.7229 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4389 -5.0628 -2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2341 -6.5164 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5257 -6.0063 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8398 -6.5839 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4573 -4.8966 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9960 -5.7114 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5827 -4.2101 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3484 -1.9907 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1060 0.0402 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1174 -0.3168 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1064 2.1206 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2061 3.4202 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0640 0.1432 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3696 0.9218 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1560 3.6460 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1680 3.5831 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5989 2.9814 3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0465 1.3292 2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1270 3.1908 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3494 2.9318 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1711 4.2672 2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9867 2.6526 3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1746 3.9753 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6306 2.3874 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3013 -0.3198 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1937 -0.9098 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1095 0.7485 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5604 -0.8440 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8626 -3.3038 -2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6276 -4.3498 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1409 -2.1975 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6047 -3.7960 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5844 -1.9460 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5812 -2.4856 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2562 -4.6928 3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8713 -5.6657 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9446 0.2404 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8714 -0.0311 3.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1672 3.2581 2.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2618 4.4164 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7615 6.5321 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9918 5.3374 2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5420 6.1619 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1882 5.8488 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1188 0.8439 -3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8483 1.9144 -3.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4435 -0.4416 -3.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5808 0.1635 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 12 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 19 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 26 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 2 0 + 33 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 2 0 + 40 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 47 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 2 0 + 53 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 2 0 + 60 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 2 0 + 65 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 2 0 + 70 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 2 0 + 75 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 1 0 + 80 81 2 0 + 80 82 1 0 + 82 83 1 0 + 83 84 1 0 + 84 85 1 0 + 85 86 2 0 + 85 87 1 0 + 87 88 1 0 + 88 89 1 0 + 89 90 1 0 + 90 91 2 0 + 90 92 1 0 + 92 93 1 0 + 93 94 1 0 + 94 95 1 0 + 95 96 2 0 + 54 1 1 0 + 95 57 1 0 + 6 2 1 0 + 72 18 1 0 + 59 3 1 0 + 62 4 1 0 + 13 9 1 0 + 27 23 1 0 + 34 30 1 0 + 41 37 1 0 + 48 44 1 0 + 55 51 1 0 + 64 10 1 0 + 67 11 1 0 + 20 16 1 0 + 74 24 1 0 + 69 17 1 0 + 77 25 1 0 + 79 31 1 0 + 82 32 1 0 + 84 38 1 0 + 87 39 1 0 + 89 45 1 0 + 92 46 1 0 + 94 52 1 0 + 1 97 1 0 + 1 98 1 0 + 3 99 1 0 + 4100 1 0 + 8101 1 0 + 8102 1 0 + 10103 1 0 + 11104 1 0 + 15105 1 0 + 15106 1 0 + 17107 1 0 + 18108 1 0 + 22109 1 0 + 22110 1 0 + 24111 1 0 + 25112 1 0 + 29113 1 0 + 29114 1 0 + 31115 1 0 + 32116 1 0 + 36117 1 0 + 36118 1 0 + 38119 1 0 + 39120 1 0 + 43121 1 0 + 43122 1 0 + 45123 1 0 + 46124 1 0 + 50125 1 0 + 50126 1 0 + 52127 1 0 + 53128 1 0 + 58129 1 0 + 58130 1 0 + 63131 1 0 + 63132 1 0 + 68133 1 0 + 68134 1 0 + 73135 1 0 + 73136 1 0 + 78137 1 0 + 78138 1 0 + 83139 1 0 + 83140 1 0 + 88141 1 0 + 88142 1 0 + 93143 1 0 + 93144 1 0 +M END diff --git a/structures_3d/CONWISUOKHSUDR-UHFFFAOYSA-N.xyz b/structures_3d/CONWISUOKHSUDR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8897566b4001fd3e9f724848229e100eaefcafb1 --- /dev/null +++ b/structures_3d/CONWISUOKHSUDR-UHFFFAOYSA-N.xyz @@ -0,0 +1,146 @@ +144 + +C 0.438981 -5.441367 -1.519843 +N 1.774691 -5.285941 -0.964555 +C 2.089966 -5.252622 0.425996 +C 3.605148 -5.519235 0.491739 +N 4.023885 -5.071847 -0.809825 +C 2.950469 -5.173089 -1.711983 +O 3.025211 -5.186624 -2.927340 +C 5.393137 -4.880194 -1.203646 +N 5.924419 -3.628146 -0.720025 +C 6.747250 -3.503041 0.448124 +C 7.253076 -2.030710 0.408350 +N 6.746009 -1.523236 -0.827079 +C 6.082354 -2.515017 -1.543253 +O 5.755858 -2.454540 -2.713725 +C 7.100522 -0.240321 -1.371066 +N 6.172707 0.797022 -1.013238 +C 6.189372 1.525632 0.217747 +C 4.938577 2.422044 0.112666 +N 4.117728 1.774275 -0.888988 +C 4.949219 0.931835 -1.654042 +O 4.603058 0.363953 -2.674052 +C 2.872209 1.112070 -0.574656 +N 1.962741 1.871061 0.225061 +C 1.850960 3.282392 0.096560 +C 0.375172 3.545002 0.371435 +N -0.023108 2.374504 1.131598 +C 0.868197 1.338001 0.887842 +O 0.674909 0.177208 1.200286 +C -0.970000 2.340073 2.219767 +N -2.279028 2.779560 1.846386 +C -2.518843 3.620076 0.725088 +C -4.029777 3.651899 0.635130 +N -4.479351 3.224627 1.923113 +C -3.426996 2.642700 2.624992 +O -3.491236 2.103274 3.713212 +C -5.869419 3.238143 2.310128 +N -6.727016 2.701890 1.278404 +C -7.291034 3.425410 0.151342 +C -7.646818 2.261048 -0.841351 +N -7.623841 1.078282 -0.007890 +C -7.042082 1.352160 1.227300 +O -6.752851 0.520253 2.069463 +C -7.699980 -0.287119 -0.495180 +N -6.399784 -0.852838 -0.750741 +C -5.270130 -0.045356 -1.026093 +C -4.092953 -0.998136 -0.971053 +N -4.682485 -2.307344 -1.007962 +C -6.080220 -2.200458 -0.905479 +O -6.884129 -3.114827 -0.954147 +C -3.994230 -3.461920 -1.553174 +N -2.699110 -3.757768 -0.973800 +C -1.776008 -2.760268 -0.523221 +C -0.566803 -3.582747 -0.086055 +N -0.673799 -4.822961 -0.809900 +C -1.971265 -4.899819 -1.359752 +O -2.378180 -5.790237 -2.088387 +N 0.541309 -2.790343 -0.458937 +C 1.710595 -2.748496 0.360163 +N 1.955107 -3.971226 1.095167 +C 3.049827 -3.825319 1.968178 +O 3.145108 -2.950051 2.808774 +N 4.011127 -4.770051 1.638591 +C 5.345452 -4.741161 2.173340 +N 6.108336 -3.610668 1.723673 +C 6.200031 -2.421744 2.442257 +O 5.906652 -2.273701 3.615316 +N 6.737993 -1.446796 1.611244 +C 6.934886 -0.081568 2.022981 +N 5.963787 0.818839 1.450081 +C 5.094605 1.580054 2.254756 +O 4.987870 1.517246 3.467124 +N 4.416214 2.486736 1.437537 +C 3.598749 3.570608 1.949990 +N 2.515843 4.064183 1.113247 +C 1.589931 4.990517 1.658162 +O 1.823258 5.786203 2.550851 +N 0.342093 4.792979 1.045528 +C -0.886115 5.458182 1.460029 +N -2.127043 5.001601 0.843846 +C -3.242658 5.823251 0.597388 +O -3.263730 7.041063 0.626483 +N -4.334008 4.999797 0.322392 +C -5.655310 5.398871 -0.095093 +N -6.425802 4.288046 -0.627188 +C -6.020072 3.654985 -1.801330 +O -5.180744 4.080295 -2.574742 +N -6.621811 2.407281 -1.860464 +C -6.233178 1.417126 -2.837971 +N -5.231600 0.499687 -2.343924 +C -3.971195 0.287053 -2.896687 +O -3.508588 0.863622 -3.864306 +N -3.299362 -0.664950 -2.108990 +C -1.865200 -0.668708 -2.025822 +N -1.233731 -1.873032 -1.537144 +C 0.154603 -1.767274 -1.304095 +O 0.863074 -0.867688 -1.722877 +H 0.438904 -5.062755 -2.549086 +H 0.234105 -6.516350 -1.580817 +H 1.525697 -6.006297 0.987933 +H 3.839813 -6.583866 0.603830 +H 5.457288 -4.896610 -2.296696 +H 5.995972 -5.711382 -0.822395 +H 7.582735 -4.210066 0.388562 +H 8.348370 -1.990701 0.416532 +H 8.106019 0.040165 -1.037378 +H 7.117399 -0.316779 -2.464163 +H 7.106430 2.120605 0.306567 +H 5.206067 3.420204 -0.254405 +H 3.064033 0.143203 -0.096795 +H 2.369585 0.921763 -1.527282 +H 2.155981 3.646023 -0.891750 +H -0.167970 3.583110 -0.577388 +H -0.598918 2.981445 3.025921 +H -1.046470 1.329232 2.635086 +H -2.126984 3.190818 -0.201224 +H -4.349351 2.931847 -0.119237 +H -6.171131 4.267180 2.527327 +H -5.986660 2.652585 3.227651 +H -8.174633 3.975277 0.491193 +H -8.630628 2.387390 -1.305265 +H -8.301348 -0.319759 -1.409095 +H -8.193662 -0.909808 0.259084 +H -5.109470 0.748515 -0.294611 +H -3.560433 -0.844045 -0.028084 +H -3.862575 -3.303800 -2.630348 +H -4.627591 -4.349826 -1.444070 +H -2.140901 -2.197488 0.339668 +H -0.604703 -3.795984 0.988443 +H 1.584368 -1.946027 1.088351 +H 2.581246 -2.485551 -0.253389 +H 5.256247 -4.692771 3.264085 +H 5.871340 -5.665688 1.913567 +H 7.944556 0.240387 1.742245 +H 6.871397 -0.031140 3.115333 +H 3.167224 3.258055 2.908645 +H 4.261840 4.416367 2.167480 +H -0.761528 6.532061 1.280808 +H -0.991826 5.337375 2.544542 +H -5.542048 6.161918 -0.872649 +H -6.188170 5.848811 0.747982 +H -7.118761 0.843892 -3.129334 +H -5.848264 1.914396 -3.734030 +H -1.443454 -0.441563 -3.012656 +H -1.580784 0.163518 -1.367031 diff --git a/structures_3d/COORJORQQHFXQE-LULYFYFQSA-N.pdb b/structures_3d/COORJORQQHFXQE-LULYFYFQSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..72437a3f13d487996b75a4e6652c1bfcf0c928f6 --- /dev/null +++ b/structures_3d/COORJORQQHFXQE-LULYFYFQSA-N.pdb @@ -0,0 +1,194 @@ +HETATM 1 O1 UNL 1 -3.550 -3.689 2.962 1.00 0.00 O +HETATM 2 C1 UNL 1 -2.694 -4.221 2.274 1.00 0.00 C +HETATM 3 N1 UNL 1 -2.790 -4.495 0.921 1.00 0.00 N +HETATM 4 C2 UNL 1 -3.862 -3.976 0.107 1.00 0.00 C +HETATM 5 N2 UNL 1 -3.641 -2.642 -0.393 1.00 0.00 N +HETATM 6 C3 UNL 1 -4.584 -1.616 -0.403 1.00 0.00 C +HETATM 7 N3 UNL 1 -3.995 -0.481 -0.957 1.00 0.00 N +HETATM 8 C4 UNL 1 -4.503 0.859 -0.774 1.00 0.00 C +HETATM 9 N4 UNL 1 -3.591 1.918 -1.162 1.00 0.00 N +HETATM 10 C5 UNL 1 -3.329 2.286 -2.530 1.00 0.00 C +HETATM 11 C6 UNL 1 -2.456 3.565 -2.404 1.00 0.00 C +HETATM 12 N5 UNL 1 -2.624 3.971 -1.051 1.00 0.00 N +HETATM 13 C7 UNL 1 -3.368 3.033 -0.337 1.00 0.00 C +HETATM 14 O2 UNL 1 -3.815 3.176 0.788 1.00 0.00 O +HETATM 15 O3 UNL 1 -5.736 -1.690 -0.011 1.00 0.00 O +HETATM 16 C8 UNL 1 -2.354 -2.159 -0.809 1.00 0.00 C +HETATM 17 C9 UNL 1 -2.652 -0.755 -1.352 1.00 0.00 C +HETATM 18 N6 UNL 1 -2.513 -0.913 -2.780 1.00 0.00 N +HETATM 19 C10 UNL 1 -2.885 0.094 -3.731 1.00 0.00 C +HETATM 20 N7 UNL 1 -2.505 1.413 -3.313 1.00 0.00 N +HETATM 21 C11 UNL 1 -1.243 1.948 -3.515 1.00 0.00 C +HETATM 22 N8 UNL 1 -1.143 3.121 -2.779 1.00 0.00 N +HETATM 23 C12 UNL 1 0.033 3.947 -2.794 1.00 0.00 C +HETATM 24 N9 UNL 1 0.577 4.192 -1.481 1.00 0.00 N +HETATM 25 C13 UNL 1 1.789 3.638 -1.061 1.00 0.00 C +HETATM 26 N10 UNL 1 2.205 4.277 0.103 1.00 0.00 N +HETATM 27 C14 UNL 1 1.356 5.403 0.382 1.00 0.00 C +HETATM 28 N11 UNL 1 0.603 5.384 1.605 1.00 0.00 N +HETATM 29 C15 UNL 1 1.059 4.799 2.827 1.00 0.00 C +HETATM 30 N12 UNL 1 1.391 3.406 2.703 1.00 0.00 N +HETATM 31 C16 UNL 1 2.723 2.911 2.827 1.00 0.00 C +HETATM 32 C17 UNL 1 2.524 1.393 2.895 1.00 0.00 C +HETATM 33 C18 UNL 1 -0.768 5.450 1.357 1.00 0.00 C +HETATM 34 O4 UNL 1 -1.628 5.566 2.217 1.00 0.00 O +HETATM 35 C19 UNL 1 0.269 5.372 -0.729 1.00 0.00 C +HETATM 36 N13 UNL 1 -0.975 5.398 -0.010 1.00 0.00 N +HETATM 37 C20 UNL 1 -2.289 5.289 -0.583 1.00 0.00 C +HETATM 38 C21 UNL 1 3.516 4.094 0.706 1.00 0.00 C +HETATM 39 N14 UNL 1 3.584 3.029 1.686 1.00 0.00 N +HETATM 40 C22 UNL 1 4.273 1.822 1.477 1.00 0.00 C +HETATM 41 N15 UNL 1 3.689 0.819 2.305 1.00 0.00 N +HETATM 42 C23 UNL 1 3.731 -0.571 1.831 1.00 0.00 C +HETATM 43 N16 UNL 1 3.166 -1.621 2.694 1.00 0.00 N +HETATM 44 C24 UNL 1 3.317 -2.968 2.260 1.00 0.00 C +HETATM 45 N17 UNL 1 2.214 -3.710 2.703 1.00 0.00 N +HETATM 46 C25 UNL 1 1.774 -4.939 2.082 1.00 0.00 C +HETATM 47 N18 UNL 1 0.557 -4.797 1.306 1.00 0.00 N +HETATM 48 C26 UNL 1 0.533 -4.378 -0.019 1.00 0.00 C +HETATM 49 O5 UNL 1 1.497 -4.019 -0.663 1.00 0.00 O +HETATM 50 O6 UNL 1 4.242 -3.402 1.592 1.00 0.00 O +HETATM 51 O7 UNL 1 5.191 1.656 0.692 1.00 0.00 O +HETATM 52 O8 UNL 1 2.425 2.782 -1.650 1.00 0.00 O +HETATM 53 O9 UNL 1 -0.383 1.479 -4.238 1.00 0.00 O +HETATM 54 N19 UNL 1 -1.811 -2.864 -1.930 1.00 0.00 N +HETATM 55 C27 UNL 1 -2.023 -2.170 -3.108 1.00 0.00 C +HETATM 56 O10 UNL 1 -1.810 -2.588 -4.232 1.00 0.00 O +HETATM 57 C28 UNL 1 -1.162 -4.141 -1.836 1.00 0.00 C +HETATM 58 N20 UNL 1 -0.770 -4.482 -0.493 1.00 0.00 N +HETATM 59 C29 UNL 1 -1.620 -5.179 0.434 1.00 0.00 C +HETATM 60 C30 UNL 1 -0.719 -5.340 1.695 1.00 0.00 C +HETATM 61 N21 UNL 1 -1.447 -4.648 2.727 1.00 0.00 N +HETATM 62 C31 UNL 1 -0.844 -3.997 3.852 1.00 0.00 C +HETATM 63 N22 UNL 1 0.026 -2.916 3.470 1.00 0.00 N +HETATM 64 C32 UNL 1 1.445 -2.948 3.640 1.00 0.00 C +HETATM 65 C33 UNL 1 1.876 -1.513 3.302 1.00 0.00 C +HETATM 66 N23 UNL 1 0.789 -1.058 2.481 1.00 0.00 N +HETATM 67 C34 UNL 1 0.852 0.027 1.538 1.00 0.00 C +HETATM 68 C35 UNL 1 1.706 -0.341 0.322 1.00 0.00 C +HETATM 69 C36 UNL 1 3.070 -0.654 0.466 1.00 0.00 C +HETATM 70 C37 UNL 1 3.839 -1.059 -0.641 1.00 0.00 C +HETATM 71 C38 UNL 1 3.277 -1.173 -1.912 1.00 0.00 C +HETATM 72 C39 UNL 1 4.042 -1.608 -3.008 1.00 0.00 C +HETATM 73 C40 UNL 1 3.467 -1.730 -4.271 1.00 0.00 C +HETATM 74 C41 UNL 1 2.126 -1.416 -4.449 1.00 0.00 C +HETATM 75 C42 UNL 1 1.365 -0.978 -3.363 1.00 0.00 C +HETATM 76 C43 UNL 1 1.920 -0.848 -2.081 1.00 0.00 C +HETATM 77 C44 UNL 1 1.162 -0.413 -0.970 1.00 0.00 C +HETATM 78 N24 UNL 1 1.289 1.230 2.184 1.00 0.00 N +HETATM 79 C45 UNL 1 0.562 2.411 2.187 1.00 0.00 C +HETATM 80 O11 UNL 1 -0.575 2.540 1.778 1.00 0.00 O +HETATM 81 C46 UNL 1 -0.346 -1.812 2.711 1.00 0.00 C +HETATM 82 O12 UNL 1 -1.459 -1.553 2.290 1.00 0.00 O +HETATM 83 H1 UNL 1 -4.000 -4.642 -0.751 1.00 0.00 H +HETATM 84 H2 UNL 1 -4.791 -3.984 0.688 1.00 0.00 H +HETATM 85 H3 UNL 1 -5.426 0.956 -1.361 1.00 0.00 H +HETATM 86 H4 UNL 1 -4.783 0.967 0.282 1.00 0.00 H +HETATM 87 H5 UNL 1 -4.275 2.497 -3.041 1.00 0.00 H +HETATM 88 H6 UNL 1 -2.794 4.341 -3.101 1.00 0.00 H +HETATM 89 H7 UNL 1 -1.650 -2.117 0.021 1.00 0.00 H +HETATM 90 H8 UNL 1 -1.951 -0.014 -0.963 1.00 0.00 H +HETATM 91 H9 UNL 1 -3.971 0.061 -3.872 1.00 0.00 H +HETATM 92 H10 UNL 1 -2.412 -0.131 -4.693 1.00 0.00 H +HETATM 93 H11 UNL 1 -0.216 4.900 -3.271 1.00 0.00 H +HETATM 94 H12 UNL 1 0.802 3.470 -3.411 1.00 0.00 H +HETATM 95 H13 UNL 1 1.944 6.327 0.338 1.00 0.00 H +HETATM 96 H14 UNL 1 1.939 5.356 3.169 1.00 0.00 H +HETATM 97 H15 UNL 1 0.286 4.880 3.598 1.00 0.00 H +HETATM 98 H16 UNL 1 3.230 3.315 3.710 1.00 0.00 H +HETATM 99 H17 UNL 1 2.400 1.073 3.933 1.00 0.00 H +HETATM 100 H18 UNL 1 0.343 6.257 -1.373 1.00 0.00 H +HETATM 101 H19 UNL 1 -2.363 5.999 -1.414 1.00 0.00 H +HETATM 102 H20 UNL 1 -3.031 5.583 0.167 1.00 0.00 H +HETATM 103 H21 UNL 1 4.240 3.895 -0.092 1.00 0.00 H +HETATM 104 H22 UNL 1 3.809 5.023 1.207 1.00 0.00 H +HETATM 105 H23 UNL 1 4.796 -0.811 1.718 1.00 0.00 H +HETATM 106 H24 UNL 1 1.613 -5.681 2.872 1.00 0.00 H +HETATM 107 H25 UNL 1 2.563 -5.310 1.419 1.00 0.00 H +HETATM 108 H26 UNL 1 -1.844 -4.909 -2.218 1.00 0.00 H +HETATM 109 H27 UNL 1 -0.284 -4.123 -2.492 1.00 0.00 H +HETATM 110 H28 UNL 1 -1.903 -6.151 0.013 1.00 0.00 H +HETATM 111 H29 UNL 1 -0.603 -6.392 1.979 1.00 0.00 H +HETATM 112 H30 UNL 1 -1.620 -3.577 4.500 1.00 0.00 H +HETATM 113 H31 UNL 1 -0.280 -4.740 4.426 1.00 0.00 H +HETATM 114 H32 UNL 1 1.719 -3.245 4.659 1.00 0.00 H +HETATM 115 H33 UNL 1 1.920 -0.911 4.213 1.00 0.00 H +HETATM 116 H34 UNL 1 -0.165 0.202 1.168 1.00 0.00 H +HETATM 117 H35 UNL 1 4.891 -1.304 -0.499 1.00 0.00 H +HETATM 118 H36 UNL 1 5.092 -1.858 -2.878 1.00 0.00 H +HETATM 119 H37 UNL 1 4.065 -2.068 -5.112 1.00 0.00 H +HETATM 120 H38 UNL 1 1.664 -1.501 -5.427 1.00 0.00 H +HETATM 121 H39 UNL 1 0.323 -0.735 -3.536 1.00 0.00 H +HETATM 122 H40 UNL 1 0.133 -0.124 -1.133 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 61 +CONECT 3 4 59 +CONECT 4 5 83 84 +CONECT 5 6 16 +CONECT 6 7 15 15 +CONECT 7 8 17 +CONECT 8 9 85 86 +CONECT 9 10 13 +CONECT 10 11 20 87 +CONECT 11 12 22 88 +CONECT 12 13 37 +CONECT 13 14 14 +CONECT 16 17 54 89 +CONECT 17 18 90 +CONECT 18 19 55 +CONECT 19 20 91 92 +CONECT 20 21 +CONECT 21 22 53 53 +CONECT 22 23 +CONECT 23 24 93 94 +CONECT 24 25 35 +CONECT 25 26 52 52 +CONECT 26 27 38 +CONECT 27 28 35 95 +CONECT 28 29 33 +CONECT 29 30 96 97 +CONECT 30 31 79 +CONECT 31 32 39 98 +CONECT 32 41 78 99 +CONECT 33 34 34 36 +CONECT 35 36 100 +CONECT 36 37 +CONECT 37 101 102 +CONECT 38 39 103 104 +CONECT 39 40 +CONECT 40 41 51 51 +CONECT 41 42 +CONECT 42 43 69 105 +CONECT 43 44 65 +CONECT 44 45 50 50 +CONECT 45 46 64 +CONECT 46 47 106 107 +CONECT 47 48 60 +CONECT 48 49 49 58 +CONECT 54 55 57 +CONECT 55 56 56 +CONECT 57 58 108 109 +CONECT 58 59 +CONECT 59 60 110 +CONECT 60 61 111 +CONECT 61 62 +CONECT 62 63 112 113 +CONECT 63 64 81 +CONECT 64 65 114 +CONECT 65 66 115 +CONECT 66 67 81 +CONECT 67 68 78 116 +CONECT 68 69 77 77 +CONECT 69 70 70 +CONECT 70 71 117 +CONECT 71 72 72 76 +CONECT 72 73 118 +CONECT 73 74 74 119 +CONECT 74 75 120 +CONECT 75 76 76 121 +CONECT 76 77 +CONECT 77 122 +CONECT 78 79 +CONECT 79 80 80 +CONECT 81 82 82 +END diff --git a/structures_3d/COORJORQQHFXQE-LULYFYFQSA-N.sdf b/structures_3d/COORJORQQHFXQE-LULYFYFQSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2efd046708b1def5eec9e06c58d34b0a48a8bce9 --- /dev/null +++ b/structures_3d/COORJORQQHFXQE-LULYFYFQSA-N.sdf @@ -0,0 +1,270 @@ + + RDKit 3D + +122143 0 0 0 0 0 0 0 0999 V2000 + -3.5503 -3.6887 2.9621 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6941 -4.2214 2.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7899 -4.4946 0.9213 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8625 -3.9755 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6406 -2.6422 -0.3932 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5836 -1.6162 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9949 -0.4813 -0.9573 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5030 0.8589 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5910 1.9177 -1.1616 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3286 2.2861 -2.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4556 3.5650 -2.4035 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6239 3.9708 -1.0506 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3675 3.0331 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8155 3.1761 0.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7362 -1.6900 -0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3537 -2.1587 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6520 -0.7550 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5132 -0.9126 -2.7796 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8850 0.0940 -3.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5051 1.4130 -3.3132 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2430 1.9479 -3.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1429 3.1206 -2.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0331 3.9466 -2.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5768 4.1924 -1.4813 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7892 3.6375 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2047 4.2769 0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3565 5.4029 0.3824 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6026 5.3839 1.6051 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0595 4.7988 2.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3910 3.4063 2.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7233 2.9114 2.8266 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5244 1.3932 2.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7677 5.4499 1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6278 5.5657 2.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2692 5.3724 -0.7294 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9752 5.3983 -0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2888 5.2892 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5162 4.0938 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5840 3.0295 1.6859 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2729 1.8225 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6893 0.8192 2.3049 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7311 -0.5711 1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1662 -1.6205 2.6939 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3175 -2.9683 2.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2137 -3.7101 2.7027 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7743 -4.9394 2.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5572 -4.7967 1.3059 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5328 -4.3785 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4971 -4.0192 -0.6633 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2420 -3.4016 1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1912 1.6564 0.6916 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4254 2.7818 -1.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3834 1.4791 -4.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8107 -2.8642 -1.9301 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0233 -2.1695 -3.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8100 -2.5882 -4.2324 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1618 -4.1415 -1.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7703 -4.4816 -0.4926 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6200 -5.1793 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7190 -5.3400 1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4468 -4.6483 2.7272 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8438 -3.9974 3.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0255 -2.9164 3.4703 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4453 -2.9482 3.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8757 -1.5131 3.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7893 -1.0578 2.4813 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8525 0.0268 1.5383 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7062 -0.3409 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0696 -0.6541 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8395 -1.0591 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2773 -1.1732 -1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0415 -1.6082 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4669 -1.7299 -4.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1262 -1.4162 -4.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3647 -0.9779 -3.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9201 -0.8479 -2.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1622 -0.4134 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2887 1.2297 2.1839 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5617 2.4105 2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5751 2.5399 1.7779 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3461 -1.8124 2.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4590 -1.5530 2.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0001 -4.6424 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7913 -3.9840 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4262 0.9563 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7830 0.9674 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2749 2.4975 -3.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7937 4.3412 -3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6503 -2.1174 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9513 -0.0142 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9709 0.0610 -3.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4124 -0.1307 -4.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2161 4.9000 -3.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8016 3.4702 -3.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9444 6.3268 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9388 5.3557 3.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2864 4.8804 3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2296 3.3147 3.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4000 1.0729 3.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3429 6.2573 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 5.9990 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0308 5.5830 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2396 3.8949 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8088 5.0231 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7963 -0.8113 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6129 -5.6805 2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5627 -5.3097 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8444 -4.9088 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2843 -4.1232 -2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9032 -6.1509 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6033 -6.3922 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6201 -3.5771 4.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2802 -4.7400 4.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7189 -3.2450 4.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9199 -0.9109 4.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1648 0.2018 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8912 -1.3038 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0915 -1.8582 -2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0654 -2.0678 -5.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6640 -1.5014 -5.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3230 -0.7345 -3.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1334 -0.1237 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 6 15 2 0 + 5 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 28 33 1 0 + 33 34 2 0 + 27 35 1 0 + 35 36 1 0 + 36 37 1 0 + 26 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 44 50 2 0 + 40 51 2 0 + 25 52 2 0 + 21 53 2 0 + 16 54 1 0 + 54 55 1 0 + 55 56 2 0 + 54 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 2 0 + 70 71 1 0 + 71 72 2 0 + 72 73 1 0 + 73 74 2 0 + 74 75 1 0 + 71 76 1 0 + 76 77 1 0 + 67 78 1 0 + 78 79 1 0 + 79 80 2 0 + 66 81 1 0 + 81 82 2 0 + 61 2 1 0 + 59 3 1 0 + 17 7 1 0 + 13 9 1 0 + 20 10 1 0 + 22 11 1 0 + 37 12 1 0 + 55 18 1 0 + 35 24 1 0 + 79 30 1 0 + 39 31 1 0 + 78 32 1 0 + 41 32 1 0 + 36 33 1 0 + 69 42 1 0 + 65 43 1 0 + 64 45 1 0 + 60 47 1 0 + 58 48 1 0 + 81 63 1 0 + 77 68 2 0 + 76 75 2 0 + 4 83 1 0 + 4 84 1 0 + 8 85 1 0 + 8 86 1 0 + 10 87 1 0 + 11 88 1 6 + 16 89 1 0 + 17 90 1 0 + 19 91 1 0 + 19 92 1 0 + 23 93 1 0 + 23 94 1 0 + 27 95 1 6 + 29 96 1 0 + 29 97 1 0 + 31 98 1 1 + 32 99 1 0 + 35100 1 6 + 37101 1 0 + 37102 1 0 + 38103 1 0 + 38104 1 0 + 42105 1 0 + 46106 1 0 + 46107 1 0 + 57108 1 0 + 57109 1 0 + 59110 1 0 + 60111 1 0 + 62112 1 0 + 62113 1 0 + 64114 1 0 + 65115 1 0 + 67116 1 6 + 70117 1 0 + 72118 1 0 + 73119 1 0 + 74120 1 0 + 75121 1 0 + 77122 1 0 +M END diff --git a/structures_3d/COORJORQQHFXQE-LULYFYFQSA-N.xyz b/structures_3d/COORJORQQHFXQE-LULYFYFQSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9a2bac5a1035ae15aa741d53f8cad43a88228962 --- /dev/null +++ b/structures_3d/COORJORQQHFXQE-LULYFYFQSA-N.xyz @@ -0,0 +1,124 @@ +122 + +O -3.550277 -3.688694 2.962117 +C -2.694078 -4.221409 2.274321 +N -2.789945 -4.494626 0.921335 +C -3.862477 -3.975514 0.106742 +N -3.640587 -2.642179 -0.393173 +C -4.583636 -1.616242 -0.402897 +N -3.994860 -0.481271 -0.957349 +C -4.502963 0.858941 -0.774363 +N -3.590992 1.917657 -1.161600 +C -3.328582 2.286060 -2.529506 +C -2.455619 3.565031 -2.403535 +N -2.623859 3.970822 -1.050622 +C -3.367527 3.033144 -0.336536 +O -3.815473 3.176127 0.788470 +O -5.736201 -1.690036 -0.010742 +C -2.353743 -2.158748 -0.808952 +C -2.652044 -0.755000 -1.351991 +N -2.513204 -0.912607 -2.779611 +C -2.885042 0.093954 -3.730781 +N -2.505100 1.413028 -3.313206 +C -1.243039 1.947909 -3.514696 +N -1.142866 3.120628 -2.779004 +C 0.033091 3.946564 -2.793972 +N 0.576770 4.192417 -1.481329 +C 1.789230 3.637536 -1.060804 +N 2.204672 4.276942 0.103473 +C 1.356480 5.402881 0.382396 +N 0.602633 5.383937 1.605133 +C 1.059450 4.798804 2.826891 +N 1.391025 3.406303 2.702852 +C 2.723259 2.911376 2.826570 +C 2.524396 1.393198 2.894658 +C -0.767721 5.449877 1.357395 +O -1.627753 5.565695 2.217321 +C 0.269153 5.372425 -0.729386 +N -0.975236 5.398254 -0.010332 +C -2.288850 5.289218 -0.583178 +C 3.516213 4.093767 0.705737 +N 3.583975 3.029482 1.685903 +C 4.272942 1.822456 1.476703 +N 3.689292 0.819200 2.304938 +C 3.731064 -0.571143 1.831323 +N 3.166247 -1.620543 2.693867 +C 3.317471 -2.968258 2.260252 +N 2.213692 -3.710096 2.702653 +C 1.774287 -4.939424 2.082002 +N 0.557154 -4.796679 1.305907 +C 0.532773 -4.378468 -0.018901 +O 1.497136 -4.019173 -0.663297 +O 4.241993 -3.401554 1.591811 +O 5.191150 1.656386 0.691618 +O 2.425380 2.781761 -1.650456 +O -0.383371 1.479112 -4.238444 +N -1.810718 -2.864188 -1.930089 +C -2.023261 -2.169506 -3.108199 +O -1.810010 -2.588189 -4.232443 +C -1.161792 -4.141493 -1.836368 +N -0.770291 -4.481625 -0.492566 +C -1.620008 -5.179314 0.433745 +C -0.718972 -5.339967 1.695064 +N -1.446824 -4.648255 2.727179 +C -0.843823 -3.997389 3.852170 +N 0.025520 -2.916439 3.470321 +C 1.445314 -2.948220 3.640344 +C 1.875663 -1.513093 3.301995 +N 0.789293 -1.057817 2.481323 +C 0.852471 0.026844 1.538253 +C 1.706175 -0.340867 0.322136 +C 3.069579 -0.654051 0.466186 +C 3.839467 -1.059111 -0.640651 +C 3.277328 -1.173218 -1.911968 +C 4.041516 -1.608216 -3.007709 +C 3.466897 -1.729877 -4.271452 +C 2.126247 -1.416197 -4.448601 +C 1.364721 -0.977852 -3.362988 +C 1.920110 -0.847865 -2.081034 +C 1.162165 -0.413405 -0.969660 +N 1.288658 1.229666 2.183869 +C 0.561724 2.410522 2.186976 +O -0.575054 2.539926 1.777920 +C -0.346111 -1.812380 2.711390 +O -1.458993 -1.552976 2.290496 +H -4.000123 -4.642392 -0.751298 +H -4.791349 -3.983981 0.687984 +H -5.426225 0.956347 -1.361475 +H -4.782995 0.967368 0.281834 +H -4.274938 2.497460 -3.041119 +H -2.793697 4.341203 -3.100572 +H -1.650257 -2.117441 0.020680 +H -1.951281 -0.014247 -0.962983 +H -3.970918 0.061020 -3.871799 +H -2.412428 -0.130732 -4.692880 +H -0.216053 4.900048 -3.271162 +H 0.801589 3.470230 -3.410896 +H 1.944417 6.326785 0.337777 +H 1.938804 5.355676 3.169200 +H 0.286449 4.880392 3.597554 +H 3.229613 3.314678 3.710452 +H 2.400014 1.072911 3.932504 +H 0.342945 6.257285 -1.372738 +H -2.362924 5.998997 -1.414144 +H -3.030824 5.583044 0.166707 +H 4.239647 3.894851 -0.091664 +H 3.808817 5.023131 1.206722 +H 4.796252 -0.811334 1.718444 +H 1.612912 -5.680501 2.871642 +H 2.562740 -5.309661 1.419057 +H -1.844415 -4.908819 -2.218227 +H -0.284288 -4.123190 -2.492222 +H -1.903158 -6.150885 0.013268 +H -0.603289 -6.392179 1.979157 +H -1.620112 -3.577119 4.499854 +H -0.280244 -4.740027 4.426290 +H 1.718923 -3.244997 4.658595 +H 1.919872 -0.910888 4.213365 +H -0.164759 0.201761 1.168086 +H 4.891200 -1.303783 -0.499317 +H 5.091525 -1.858224 -2.878201 +H 4.065385 -2.067850 -5.111890 +H 1.663952 -1.501380 -5.426967 +H 0.322953 -0.734532 -3.536244 +H 0.133392 -0.123702 -1.132730 diff --git a/structures_3d/COUDVHWTDBSIHY-UHFFFAOYSA-O.pdb b/structures_3d/COUDVHWTDBSIHY-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..068812e4cb653cd767c13f0536352ed55a490f15 --- /dev/null +++ b/structures_3d/COUDVHWTDBSIHY-UHFFFAOYSA-O.pdb @@ -0,0 +1,124 @@ +HETATM 1 O1 UNL 1 3.218 2.475 -4.697 1.00 0.00 O +HETATM 2 C1 UNL 1 2.654 2.262 -3.407 1.00 0.00 C +HETATM 3 C2 UNL 1 2.528 0.774 -3.062 1.00 0.00 C +HETATM 4 C3 UNL 1 3.916 0.132 -2.908 1.00 0.00 C +HETATM 5 O2 UNL 1 4.961 0.682 -3.242 1.00 0.00 O +HETATM 6 N1 UNL 1 3.866 -1.150 -2.383 1.00 0.00 N +HETATM 7 C4 UNL 1 4.978 -1.616 -1.555 1.00 0.00 C +HETATM 8 C5 UNL 1 4.639 -1.130 -0.117 1.00 0.00 C +HETATM 9 O3 UNL 1 3.672 -0.406 0.143 1.00 0.00 O +HETATM 10 N2 UNL 1 5.508 -1.504 0.866 1.00 0.00 N +HETATM 11 C6 UNL 1 5.142 -3.149 -1.595 1.00 0.00 C +HETATM 12 O4 UNL 1 6.301 -3.533 -0.837 1.00 0.00 O +HETATM 13 C7 UNL 1 5.281 -3.684 -3.018 1.00 0.00 C +HETATM 14 N3 UNL 1 1.835 0.581 -1.780 1.00 0.00 N +HETATM 15 C8 UNL 1 0.471 0.468 -1.685 1.00 0.00 C +HETATM 16 O5 UNL 1 -0.275 0.519 -2.660 1.00 0.00 O +HETATM 17 C9 UNL 1 -0.063 0.311 -0.251 1.00 0.00 C +HETATM 18 N4 UNL 1 -1.176 -0.628 -0.315 1.00 0.00 N +HETATM 19 C10 UNL 1 -1.476 -1.468 0.730 1.00 0.00 C +HETATM 20 O6 UNL 1 -0.901 -1.406 1.817 1.00 0.00 O +HETATM 21 C11 UNL 1 -2.644 -2.440 0.464 1.00 0.00 C +HETATM 22 N5 UNL 1 -2.419 -3.627 1.282 1.00 0.00 N +HETATM 23 C12 UNL 1 -1.646 -4.655 0.781 1.00 0.00 C +HETATM 24 O7 UNL 1 -1.281 -4.715 -0.389 1.00 0.00 O +HETATM 25 C13 UNL 1 -1.329 -5.728 1.787 1.00 0.00 C +HETATM 26 C14 UNL 1 -3.960 -1.745 0.825 1.00 0.00 C +HETATM 27 C15 UNL 1 -5.207 -2.404 0.225 1.00 0.00 C +HETATM 28 C16 UNL 1 -5.475 -3.823 0.730 1.00 0.00 C +HETATM 29 N6 UNL 1 -6.808 -4.255 0.349 1.00 0.00 N +HETATM 30 C17 UNL 1 -7.950 -3.804 0.912 1.00 0.00 C +HETATM 31 N7 UNL 1 -8.104 -3.187 2.023 1.00 0.00 N +HETATM 32 N8 UNL 1 -9.026 -4.079 0.153 1.00 0.00 N +HETATM 33 C18 UNL 1 -0.540 1.660 0.306 1.00 0.00 C +HETATM 34 C19 UNL 1 0.592 2.670 0.523 1.00 0.00 C +HETATM 35 C20 UNL 1 0.062 3.975 1.131 1.00 0.00 C +HETATM 36 C21 UNL 1 1.198 4.980 1.326 1.00 0.00 C +HETATM 37 N9 UNL 1 0.738 6.335 1.894 1.00 0.00 N1+ +HETATM 38 C22 UNL 1 0.076 6.178 3.258 1.00 0.00 C +HETATM 39 C23 UNL 1 1.983 7.213 2.064 1.00 0.00 C +HETATM 40 C24 UNL 1 -0.215 7.047 0.940 1.00 0.00 C +HETATM 41 H1 UNL 1 4.131 2.123 -4.670 1.00 0.00 H +HETATM 42 H2 UNL 1 3.270 2.793 -2.671 1.00 0.00 H +HETATM 43 H3 UNL 1 1.666 2.734 -3.403 1.00 0.00 H +HETATM 44 H4 UNL 1 1.996 0.242 -3.860 1.00 0.00 H +HETATM 45 H5 UNL 1 2.944 -1.438 -2.066 1.00 0.00 H +HETATM 46 H6 UNL 1 5.911 -1.120 -1.851 1.00 0.00 H +HETATM 47 H7 UNL 1 5.238 -1.325 1.823 1.00 0.00 H +HETATM 48 H8 UNL 1 6.106 -2.316 0.702 1.00 0.00 H +HETATM 49 H9 UNL 1 4.280 -3.631 -1.119 1.00 0.00 H +HETATM 50 H10 UNL 1 7.028 -3.730 -1.457 1.00 0.00 H +HETATM 51 H11 UNL 1 6.130 -3.217 -3.530 1.00 0.00 H +HETATM 52 H12 UNL 1 4.378 -3.509 -3.608 1.00 0.00 H +HETATM 53 H13 UNL 1 5.477 -4.762 -3.001 1.00 0.00 H +HETATM 54 H14 UNL 1 2.411 0.443 -0.943 1.00 0.00 H +HETATM 55 H15 UNL 1 0.717 -0.113 0.391 1.00 0.00 H +HETATM 56 H16 UNL 1 -1.620 -0.758 -1.222 1.00 0.00 H +HETATM 57 H17 UNL 1 -2.637 -2.714 -0.598 1.00 0.00 H +HETATM 58 H18 UNL 1 -2.320 -3.455 2.278 1.00 0.00 H +HETATM 59 H19 UNL 1 -1.202 -5.302 2.787 1.00 0.00 H +HETATM 60 H20 UNL 1 -2.142 -6.459 1.803 1.00 0.00 H +HETATM 61 H21 UNL 1 -0.396 -6.224 1.504 1.00 0.00 H +HETATM 62 H22 UNL 1 -4.070 -1.681 1.916 1.00 0.00 H +HETATM 63 H23 UNL 1 -3.936 -0.709 0.463 1.00 0.00 H +HETATM 64 H24 UNL 1 -6.064 -1.760 0.459 1.00 0.00 H +HETATM 65 H25 UNL 1 -5.129 -2.415 -0.870 1.00 0.00 H +HETATM 66 H26 UNL 1 -5.351 -3.887 1.816 1.00 0.00 H +HETATM 67 H27 UNL 1 -4.758 -4.520 0.282 1.00 0.00 H +HETATM 68 H28 UNL 1 -6.908 -4.393 -0.651 1.00 0.00 H +HETATM 69 H29 UNL 1 -7.200 -3.083 2.482 1.00 0.00 H +HETATM 70 H30 UNL 1 -9.863 -3.825 0.669 1.00 0.00 H +HETATM 71 H31 UNL 1 -9.076 -5.055 -0.110 1.00 0.00 H +HETATM 72 H32 UNL 1 -1.287 2.095 -0.371 1.00 0.00 H +HETATM 73 H33 UNL 1 -1.053 1.493 1.263 1.00 0.00 H +HETATM 74 H34 UNL 1 1.353 2.236 1.182 1.00 0.00 H +HETATM 75 H35 UNL 1 1.078 2.898 -0.432 1.00 0.00 H +HETATM 76 H36 UNL 1 -0.417 3.746 2.088 1.00 0.00 H +HETATM 77 H37 UNL 1 -0.706 4.384 0.467 1.00 0.00 H +HETATM 78 H38 UNL 1 1.944 4.581 2.023 1.00 0.00 H +HETATM 79 H39 UNL 1 1.694 5.190 0.371 1.00 0.00 H +HETATM 80 H40 UNL 1 -0.879 5.663 3.131 1.00 0.00 H +HETATM 81 H41 UNL 1 -0.097 7.174 3.675 1.00 0.00 H +HETATM 82 H42 UNL 1 0.746 5.603 3.903 1.00 0.00 H +HETATM 83 H43 UNL 1 1.673 8.183 2.462 1.00 0.00 H +HETATM 84 H44 UNL 1 2.662 6.715 2.762 1.00 0.00 H +HETATM 85 H45 UNL 1 2.456 7.334 1.086 1.00 0.00 H +HETATM 86 H46 UNL 1 0.254 7.093 -0.047 1.00 0.00 H +HETATM 87 H47 UNL 1 -1.156 6.493 0.897 1.00 0.00 H +HETATM 88 H48 UNL 1 -0.398 8.056 1.324 1.00 0.00 H +CONECT 1 2 41 +CONECT 2 3 42 43 +CONECT 3 4 14 44 +CONECT 4 5 5 6 +CONECT 6 7 45 +CONECT 7 8 11 46 +CONECT 8 9 9 10 +CONECT 10 47 48 +CONECT 11 12 13 49 +CONECT 12 50 +CONECT 13 51 52 53 +CONECT 14 15 54 +CONECT 15 16 16 17 +CONECT 17 18 33 55 +CONECT 18 19 56 +CONECT 19 20 20 21 +CONECT 21 22 26 57 +CONECT 22 23 58 +CONECT 23 24 24 25 +CONECT 25 59 60 61 +CONECT 26 27 62 63 +CONECT 27 28 64 65 +CONECT 28 29 66 67 +CONECT 29 30 68 +CONECT 30 31 31 32 +CONECT 31 69 +CONECT 32 70 71 +CONECT 33 34 72 73 +CONECT 34 35 74 75 +CONECT 35 36 76 77 +CONECT 36 37 78 79 +CONECT 37 38 39 40 +CONECT 38 80 81 82 +CONECT 39 83 84 85 +CONECT 40 86 87 88 +END diff --git a/structures_3d/COUDVHWTDBSIHY-UHFFFAOYSA-O.sdf b/structures_3d/COUDVHWTDBSIHY-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..932a28bb658027d1f8bf6e9f0e4c1577b3c238ca --- /dev/null +++ b/structures_3d/COUDVHWTDBSIHY-UHFFFAOYSA-O.sdf @@ -0,0 +1,181 @@ + + RDKit 3D + + 88 87 0 0 0 0 0 0 0 0999 V2000 + 3.2182 2.4754 -4.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6543 2.2621 -3.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5277 0.7741 -3.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9161 0.1319 -2.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9611 0.6824 -3.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8659 -1.1503 -2.3832 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9780 -1.6161 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6385 -1.1302 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6718 -0.4063 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5079 -1.5036 0.8658 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1420 -3.1492 -1.5948 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.3008 -3.5326 -0.8368 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2813 -3.6843 -3.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8348 0.5807 -1.7803 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4708 0.4684 -1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2753 0.5187 -2.6601 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0631 0.3115 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1760 -0.6276 -0.3151 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4759 -1.4682 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9014 -1.4056 1.8172 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6437 -2.4397 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4189 -3.6268 1.2819 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6464 -4.6553 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2809 -4.7153 -0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3292 -5.7278 1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9603 -1.7447 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2069 -2.4043 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4748 -3.8234 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8080 -4.2549 0.3494 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9498 -3.8035 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1035 -3.1870 2.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0261 -4.0789 0.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5403 1.6603 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5917 2.6699 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0620 3.9747 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1980 4.9801 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7384 6.3346 1.8937 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0761 6.1776 3.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9829 7.2130 2.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2153 7.0468 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1312 2.1226 -4.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2697 2.7935 -2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6661 2.7345 -3.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9962 0.2418 -3.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9444 -1.4375 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9108 -1.1203 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2383 -1.3251 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1063 -2.3155 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2800 -3.6305 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0275 -3.7296 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1301 -3.2168 -3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3776 -3.5090 -3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4766 -4.7621 -3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4109 0.4433 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 -0.1132 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6197 -0.7576 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6366 -2.7140 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3202 -3.4553 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2020 -5.3023 2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1421 -6.4586 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3964 -6.2242 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0697 -1.6808 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9355 -0.7089 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0637 -1.7595 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1294 -2.4153 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3512 -3.8874 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7582 -4.5196 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9078 -4.3931 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1999 -3.0828 2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8635 -3.8246 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0760 -5.0555 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2871 2.0954 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0528 1.4930 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3531 2.2356 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0781 2.8977 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4169 3.7457 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7059 4.3839 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9442 4.5806 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6936 5.1897 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8793 5.6629 3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0967 7.1739 3.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7458 5.6035 3.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6725 8.1834 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6619 6.7151 2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4558 7.3344 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 7.0934 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1563 6.4930 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3977 8.0556 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 11 1 0 + 11 12 1 0 + 11 13 1 0 + 3 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 21 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 3 + 30 32 1 0 + 17 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 37 39 1 0 + 37 40 1 0 + 1 41 1 0 + 2 42 1 0 + 2 43 1 0 + 3 44 1 0 + 6 45 1 0 + 7 46 1 0 + 10 47 1 0 + 10 48 1 0 + 11 49 1 1 + 12 50 1 0 + 13 51 1 0 + 13 52 1 0 + 13 53 1 0 + 14 54 1 0 + 17 55 1 0 + 18 56 1 0 + 21 57 1 0 + 22 58 1 0 + 25 59 1 0 + 25 60 1 0 + 25 61 1 0 + 26 62 1 0 + 26 63 1 0 + 27 64 1 0 + 27 65 1 0 + 28 66 1 0 + 28 67 1 0 + 29 68 1 0 + 31 69 1 0 + 32 70 1 0 + 32 71 1 0 + 33 72 1 0 + 33 73 1 0 + 34 74 1 0 + 34 75 1 0 + 35 76 1 0 + 35 77 1 0 + 36 78 1 0 + 36 79 1 0 + 38 80 1 0 + 38 81 1 0 + 38 82 1 0 + 39 83 1 0 + 39 84 1 0 + 39 85 1 0 + 40 86 1 0 + 40 87 1 0 + 40 88 1 0 +M CHG 1 37 1 +M END diff --git a/structures_3d/COUDVHWTDBSIHY-UHFFFAOYSA-O.xyz b/structures_3d/COUDVHWTDBSIHY-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e57b1072480e6eca92b174999a1bf2f48a923ca3 --- /dev/null +++ b/structures_3d/COUDVHWTDBSIHY-UHFFFAOYSA-O.xyz @@ -0,0 +1,90 @@ +88 + +O 3.218201 2.475435 -4.696589 +C 2.654274 2.262134 -3.406836 +C 2.527749 0.774144 -3.062203 +C 3.916089 0.131910 -2.908405 +O 4.961094 0.682442 -3.241753 +N 3.865902 -1.150254 -2.383241 +C 4.978029 -1.616093 -1.554619 +C 4.638513 -1.130173 -0.116741 +O 3.671814 -0.406283 0.143159 +N 5.507929 -1.503601 0.865750 +C 5.142011 -3.149250 -1.594804 +O 6.300801 -3.532591 -0.836847 +C 5.281287 -3.684323 -3.017620 +N 1.834819 0.580746 -1.780264 +C 0.470829 0.468434 -1.685397 +O -0.275259 0.518719 -2.660103 +C -0.063083 0.311454 -0.251044 +N -1.176029 -0.627588 -0.315145 +C -1.475917 -1.468184 0.730433 +O -0.901361 -1.405586 1.817229 +C -2.643670 -2.439709 0.464285 +N -2.418890 -3.626823 1.281934 +C -1.646410 -4.655309 0.780959 +O -1.280922 -4.715270 -0.388504 +C -1.329207 -5.727846 1.787017 +C -3.960323 -1.744688 0.825039 +C -5.206922 -2.404269 0.225138 +C -5.474790 -3.823415 0.729728 +N -6.807993 -4.254879 0.349437 +C -7.949845 -3.803505 0.912393 +N -8.103532 -3.186996 2.023213 +N -9.026076 -4.078933 0.153000 +C -0.540304 1.660336 0.306250 +C 0.591724 2.669924 0.522573 +C 0.061969 3.974694 1.130911 +C 1.198032 4.980130 1.326095 +N 0.738425 6.334600 1.893718 +C 0.076069 6.177561 3.257794 +C 1.982893 7.212992 2.064263 +C -0.215251 7.046849 0.940262 +H 4.131219 2.122583 -4.669988 +H 3.269655 2.793472 -2.671049 +H 1.666056 2.734451 -3.402958 +H 1.996214 0.241825 -3.860122 +H 2.944364 -1.437547 -2.066180 +H 5.910814 -1.120267 -1.851153 +H 5.238323 -1.325140 1.823394 +H 6.106285 -2.315513 0.701824 +H 4.279953 -3.630535 -1.118627 +H 7.027517 -3.729624 -1.457030 +H 6.130074 -3.216753 -3.530078 +H 4.377569 -3.509026 -3.608144 +H 5.476565 -4.762093 -3.001429 +H 2.410894 0.443324 -0.943272 +H 0.717171 -0.113220 0.391460 +H -1.619726 -0.757635 -1.222222 +H -2.636582 -2.713952 -0.597686 +H -2.320172 -3.455306 2.278072 +H -1.201974 -5.302331 2.786534 +H -2.142130 -6.458592 1.802525 +H -0.396377 -6.224246 1.504208 +H -4.069717 -1.680783 1.915511 +H -3.935533 -0.708943 0.462738 +H -6.063710 -1.759513 0.459194 +H -5.129411 -2.415349 -0.869617 +H -5.351169 -3.887352 1.816167 +H -4.758182 -4.519624 0.282467 +H -6.907782 -4.393116 -0.651061 +H -7.199908 -3.082767 2.482209 +H -9.863484 -3.824607 0.669184 +H -9.076004 -5.055497 -0.110080 +H -1.287053 2.095423 -0.371442 +H -1.052821 1.492954 1.262566 +H 1.353120 2.235627 1.181863 +H 1.078075 2.897675 -0.432110 +H -0.416923 3.745687 2.088183 +H -0.705880 4.383861 0.466985 +H 1.944221 4.580616 2.022954 +H 1.693592 5.189657 0.370623 +H -0.879341 5.662929 3.131387 +H -0.096695 7.173910 3.674972 +H 0.745827 5.603466 3.903436 +H 1.672539 8.183408 2.461886 +H 2.661925 6.715149 2.761577 +H 2.455839 7.334375 1.085630 +H 0.254063 7.093409 -0.046951 +H -1.156261 6.492995 0.897466 +H -0.397701 8.055601 1.323590 diff --git a/structures_3d/CPDDUIFEWSUUJZ-UHFFFAOYSA-L.pdb b/structures_3d/CPDDUIFEWSUUJZ-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..52f6c699c67d5b4eee43238b13ba834c2266357e --- /dev/null +++ b/structures_3d/CPDDUIFEWSUUJZ-UHFFFAOYSA-L.pdb @@ -0,0 +1,96 @@ +HETATM 1 C1 UNL 1 11.427 0.791 0.081 1.00 0.00 C +HETATM 2 C2 UNL 1 9.980 0.511 0.459 1.00 0.00 C +HETATM 3 C3 UNL 1 9.379 1.669 1.257 1.00 0.00 C +HETATM 4 C4 UNL 1 7.960 1.388 1.761 1.00 0.00 C +HETATM 5 C5 UNL 1 6.930 1.251 0.636 1.00 0.00 C +HETATM 6 C6 UNL 1 5.516 1.092 1.202 1.00 0.00 C +HETATM 7 C7 UNL 1 4.455 0.826 0.128 1.00 0.00 C +HETATM 8 C8 UNL 1 4.203 2.025 -0.786 1.00 0.00 C +HETATM 9 C9 UNL 1 3.194 1.756 -1.910 1.00 0.00 C +HETATM 10 C10 UNL 1 1.773 1.438 -1.433 1.00 0.00 C +HETATM 11 C11 UNL 1 1.471 -0.064 -1.421 1.00 0.00 C +HETATM 12 C12 UNL 1 0.050 -0.340 -0.921 1.00 0.00 C +HETATM 13 C13 UNL 1 -0.255 -1.839 -0.921 1.00 0.00 C +HETATM 14 C14 UNL 1 -1.624 -2.180 -0.324 1.00 0.00 C +HETATM 15 C15 UNL 1 -2.796 -1.636 -1.146 1.00 0.00 C +HETATM 16 C16 UNL 1 -4.156 -2.159 -0.676 1.00 0.00 C +HETATM 17 C17 UNL 1 -4.526 -1.701 0.730 1.00 0.00 C +HETATM 18 C18 UNL 1 -5.924 -2.144 1.079 1.00 0.00 C +HETATM 19 O1 UNL 1 -6.174 -3.178 1.686 1.00 0.00 O +HETATM 20 O2 UNL 1 -6.822 -1.251 0.604 1.00 0.00 O +HETATM 21 C19 UNL 1 -8.207 -1.572 0.846 1.00 0.00 C +HETATM 22 C20 UNL 1 -9.089 -0.580 0.092 1.00 0.00 C +HETATM 23 C21 UNL 1 -10.561 -0.775 0.452 1.00 0.00 C +HETATM 24 O3 UNL 1 -11.330 0.121 -0.333 1.00 0.00 O +HETATM 25 P1 UNL 1 -11.806 1.485 0.443 1.00 0.00 P +HETATM 26 O4 UNL 1 -12.789 0.966 1.480 1.00 0.00 O +HETATM 27 O5 UNL 1 -10.507 2.026 1.024 1.00 0.00 O1- +HETATM 28 O6 UNL 1 -12.409 2.323 -0.670 1.00 0.00 O1- +HETATM 29 O7 UNL 1 -8.949 -0.790 -1.334 1.00 0.00 O +HETATM 30 H1 UNL 1 11.838 -0.046 -0.492 1.00 0.00 H +HETATM 31 H2 UNL 1 12.047 0.929 0.972 1.00 0.00 H +HETATM 32 H3 UNL 1 11.503 1.694 -0.534 1.00 0.00 H +HETATM 33 H4 UNL 1 9.936 -0.412 1.050 1.00 0.00 H +HETATM 34 H5 UNL 1 9.406 0.340 -0.457 1.00 0.00 H +HETATM 35 H6 UNL 1 10.016 1.873 2.127 1.00 0.00 H +HETATM 36 H7 UNL 1 9.379 2.579 0.646 1.00 0.00 H +HETATM 37 H8 UNL 1 7.663 2.214 2.420 1.00 0.00 H +HETATM 38 H9 UNL 1 7.962 0.480 2.376 1.00 0.00 H +HETATM 39 H10 UNL 1 7.168 0.381 0.015 1.00 0.00 H +HETATM 40 H11 UNL 1 6.982 2.137 -0.005 1.00 0.00 H +HETATM 41 H12 UNL 1 5.508 0.249 1.904 1.00 0.00 H +HETATM 42 H13 UNL 1 5.242 1.985 1.777 1.00 0.00 H +HETATM 43 H14 UNL 1 4.746 -0.046 -0.469 1.00 0.00 H +HETATM 44 H15 UNL 1 3.525 0.567 0.646 1.00 0.00 H +HETATM 45 H16 UNL 1 3.859 2.876 -0.186 1.00 0.00 H +HETATM 46 H17 UNL 1 5.142 2.335 -1.258 1.00 0.00 H +HETATM 47 H18 UNL 1 3.570 0.965 -2.570 1.00 0.00 H +HETATM 48 H19 UNL 1 3.147 2.667 -2.520 1.00 0.00 H +HETATM 49 H20 UNL 1 1.590 1.876 -0.445 1.00 0.00 H +HETATM 50 H21 UNL 1 1.065 1.917 -2.121 1.00 0.00 H +HETATM 51 H22 UNL 1 2.188 -0.595 -0.787 1.00 0.00 H +HETATM 52 H23 UNL 1 1.584 -0.466 -2.436 1.00 0.00 H +HETATM 53 H24 UNL 1 -0.664 0.189 -1.561 1.00 0.00 H +HETATM 54 H25 UNL 1 -0.064 0.059 0.094 1.00 0.00 H +HETATM 55 H26 UNL 1 0.512 -2.362 -0.335 1.00 0.00 H +HETATM 56 H27 UNL 1 -0.192 -2.231 -1.943 1.00 0.00 H +HETATM 57 H28 UNL 1 -1.707 -3.272 -0.260 1.00 0.00 H +HETATM 58 H29 UNL 1 -1.673 -1.798 0.702 1.00 0.00 H +HETATM 59 H30 UNL 1 -2.803 -0.541 -1.115 1.00 0.00 H +HETATM 60 H31 UNL 1 -2.662 -1.924 -2.196 1.00 0.00 H +HETATM 61 H32 UNL 1 -4.921 -1.813 -1.384 1.00 0.00 H +HETATM 62 H33 UNL 1 -4.171 -3.255 -0.725 1.00 0.00 H +HETATM 63 H34 UNL 1 -4.460 -0.611 0.829 1.00 0.00 H +HETATM 64 H35 UNL 1 -3.848 -2.123 1.480 1.00 0.00 H +HETATM 65 H36 UNL 1 -8.401 -2.592 0.493 1.00 0.00 H +HETATM 66 H37 UNL 1 -8.391 -1.507 1.924 1.00 0.00 H +HETATM 67 H38 UNL 1 -8.749 0.443 0.277 1.00 0.00 H +HETATM 68 H39 UNL 1 -10.888 -1.786 0.185 1.00 0.00 H +HETATM 69 H40 UNL 1 -10.736 -0.637 1.525 1.00 0.00 H +HETATM 70 H41 UNL 1 -9.659 -0.198 -1.677 1.00 0.00 H +CONECT 1 2 30 31 32 +CONECT 2 3 33 34 +CONECT 3 4 35 36 +CONECT 4 5 37 38 +CONECT 5 6 39 40 +CONECT 6 7 41 42 +CONECT 7 8 43 44 +CONECT 8 9 45 46 +CONECT 9 10 47 48 +CONECT 10 11 49 50 +CONECT 11 12 51 52 +CONECT 12 13 53 54 +CONECT 13 14 55 56 +CONECT 14 15 57 58 +CONECT 15 16 59 60 +CONECT 16 17 61 62 +CONECT 17 18 63 64 +CONECT 18 19 19 20 +CONECT 20 21 +CONECT 21 22 65 66 +CONECT 22 23 29 67 +CONECT 23 24 68 69 +CONECT 24 25 +CONECT 25 26 26 27 28 +CONECT 29 70 +END diff --git a/structures_3d/CPDDUIFEWSUUJZ-UHFFFAOYSA-L.sdf b/structures_3d/CPDDUIFEWSUUJZ-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..89e9e71917b764774936c7756ba213de25a2ba73 --- /dev/null +++ b/structures_3d/CPDDUIFEWSUUJZ-UHFFFAOYSA-L.sdf @@ -0,0 +1,145 @@ + + RDKit 3D + + 70 69 0 0 0 0 0 0 0 0999 V2000 + 11.4267 0.7912 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9804 0.5108 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3790 1.6685 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9603 1.3884 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9304 1.2513 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5161 1.0921 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4551 0.8259 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2027 2.0250 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1939 1.7558 -1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7727 1.4375 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4709 -0.0640 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0504 -0.3398 -0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2554 -1.8393 -0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6245 -2.1804 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7956 -1.6364 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1562 -2.1585 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5255 -1.7009 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9237 -2.1438 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1745 -3.1776 1.6858 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8225 -1.2506 0.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2069 -1.5716 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0895 -0.5804 0.0919 C 0 0 2 0 0 0 0 0 0 0 0 0 + -10.5615 -0.7752 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3297 0.1213 -0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8057 1.4848 0.4432 P 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7895 0.9663 1.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5072 2.0256 1.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4093 2.3226 -0.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9486 -0.7896 -1.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8375 -0.0462 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0467 0.9290 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5030 1.6936 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9361 -0.4117 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4059 0.3404 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0160 1.8728 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3791 2.5793 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6628 2.2142 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9618 0.4799 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1676 0.3810 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9823 2.1372 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5078 0.2490 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2423 1.9848 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7460 -0.0464 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5251 0.5671 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8589 2.8763 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1416 2.3347 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5702 0.9653 -2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1466 2.6673 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5900 1.8756 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0652 1.9171 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1881 -0.5947 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5841 -0.4655 -2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6640 0.1891 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0643 0.0587 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5117 -2.3616 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1921 -2.2305 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7070 -3.2724 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6732 -1.7978 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8033 -0.5410 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6624 -1.9243 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9208 -1.8130 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1707 -3.2546 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4604 -0.6111 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8476 -2.1235 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4006 -2.5917 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3913 -1.5069 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7495 0.4425 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8882 -1.7859 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7356 -0.6369 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6590 -0.1978 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 25 27 1 0 + 25 28 1 0 + 22 29 1 0 + 1 30 1 0 + 1 31 1 0 + 1 32 1 0 + 2 33 1 0 + 2 34 1 0 + 3 35 1 0 + 3 36 1 0 + 4 37 1 0 + 4 38 1 0 + 5 39 1 0 + 5 40 1 0 + 6 41 1 0 + 6 42 1 0 + 7 43 1 0 + 7 44 1 0 + 8 45 1 0 + 8 46 1 0 + 9 47 1 0 + 9 48 1 0 + 10 49 1 0 + 10 50 1 0 + 11 51 1 0 + 11 52 1 0 + 12 53 1 0 + 12 54 1 0 + 13 55 1 0 + 13 56 1 0 + 14 57 1 0 + 14 58 1 0 + 15 59 1 0 + 15 60 1 0 + 16 61 1 0 + 16 62 1 0 + 17 63 1 0 + 17 64 1 0 + 21 65 1 0 + 21 66 1 0 + 22 67 1 6 + 23 68 1 0 + 23 69 1 0 + 29 70 1 0 +M CHG 2 27 -1 28 -1 +M END diff --git a/structures_3d/CPDDUIFEWSUUJZ-UHFFFAOYSA-L.xyz b/structures_3d/CPDDUIFEWSUUJZ-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..13250ec0915eced53198a3a4a7f361b8bb880c52 --- /dev/null +++ b/structures_3d/CPDDUIFEWSUUJZ-UHFFFAOYSA-L.xyz @@ -0,0 +1,72 @@ +70 + +C 11.426721 0.791183 0.080544 +C 9.980385 0.510789 0.459438 +C 9.379027 1.668524 1.257107 +C 7.960348 1.388441 1.761260 +C 6.930404 1.251295 0.636430 +C 5.516137 1.092081 1.201633 +C 4.455140 0.825869 0.128170 +C 4.202694 2.024978 -0.786292 +C 3.193893 1.755786 -1.909919 +C 1.772736 1.437515 -1.432780 +C 1.470935 -0.064045 -1.420880 +C 0.050431 -0.339824 -0.920746 +C -0.255360 -1.839305 -0.920694 +C -1.624499 -2.180379 -0.323673 +C -2.795614 -1.636426 -1.146032 +C -4.156166 -2.158540 -0.676172 +C -4.525506 -1.700902 0.730492 +C -5.923709 -2.143779 1.079017 +O -6.174458 -3.177602 1.685799 +O -6.822478 -1.250597 0.603589 +C -8.206901 -1.571611 0.846251 +C -9.089480 -0.580389 0.091912 +C -10.561473 -0.775219 0.452427 +O -11.329704 0.121261 -0.333207 +P -11.805705 1.484850 0.443197 +O -12.789487 0.966276 1.480087 +O -10.507208 2.025630 1.023838 +O -12.409285 2.322605 -0.669772 +O -8.948613 -0.789639 -1.333854 +H 11.837501 -0.046234 -0.492130 +H 12.046682 0.928955 0.972172 +H 11.502977 1.693564 -0.534478 +H 9.936105 -0.411688 1.049696 +H 9.405901 0.340351 -0.457191 +H 10.016017 1.872819 2.126787 +H 9.379111 2.579317 0.645939 +H 7.662815 2.214238 2.419538 +H 7.961801 0.479885 2.375700 +H 7.167611 0.381007 0.014797 +H 6.982320 2.137233 -0.005409 +H 5.507783 0.249039 1.903945 +H 5.242287 1.984824 1.776930 +H 4.745974 -0.046356 -0.469116 +H 3.525112 0.567064 0.646446 +H 3.858945 2.876291 -0.185925 +H 5.141617 2.334673 -1.258409 +H 3.570224 0.965321 -2.570096 +H 3.146630 2.667257 -2.520011 +H 1.590042 1.875561 -0.444561 +H 1.065159 1.917057 -2.121489 +H 2.188148 -0.594743 -0.787079 +H 1.584079 -0.465515 -2.435518 +H -0.663957 0.189093 -1.561425 +H -0.064261 0.058702 0.094474 +H 0.511700 -2.361635 -0.335423 +H -0.192077 -2.230531 -1.943399 +H -1.706980 -3.272399 -0.260304 +H -1.673156 -1.797784 0.702180 +H -2.803289 -0.541006 -1.114794 +H -2.662356 -1.924327 -2.196059 +H -4.920845 -1.813026 -1.383570 +H -4.170652 -3.254597 -0.724867 +H -4.460389 -0.611051 0.828537 +H -3.847563 -2.123461 1.480055 +H -8.400608 -2.591709 0.493425 +H -8.391345 -1.506906 1.924364 +H -8.749464 0.442521 0.276659 +H -10.888228 -1.785910 0.185305 +H -10.735614 -0.636939 1.524766 +H -9.658961 -0.197781 -1.676636 diff --git a/structures_3d/CPELXLSAUQHCOX-UHFFFAOYSA-M.pdb b/structures_3d/CPELXLSAUQHCOX-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8a9301e96b947a7f5e329f35942b49c56b0683d --- /dev/null +++ b/structures_3d/CPELXLSAUQHCOX-UHFFFAOYSA-M.pdb @@ -0,0 +1,2 @@ +HETATM 1 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +END diff --git a/structures_3d/CPELXLSAUQHCOX-UHFFFAOYSA-M.sdf b/structures_3d/CPELXLSAUQHCOX-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..928721785d7b1e3424e59e5a9d02f37acd620e37 --- /dev/null +++ b/structures_3d/CPELXLSAUQHCOX-UHFFFAOYSA-M.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/CPELXLSAUQHCOX-UHFFFAOYSA-M.xyz b/structures_3d/CPELXLSAUQHCOX-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..eef34b7d123e4fb907ef29fb9ad76d74d5168b1a --- /dev/null +++ b/structures_3d/CPELXLSAUQHCOX-UHFFFAOYSA-M.xyz @@ -0,0 +1,3 @@ +1 + +Br 0.000000 0.000000 0.000000 diff --git a/structures_3d/CPONGMJGVIAWEH-DCAQKATOSA-N.pdb b/structures_3d/CPONGMJGVIAWEH-DCAQKATOSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e99b242d55b74fd63d1007884fab9bb370ddea93 --- /dev/null +++ b/structures_3d/CPONGMJGVIAWEH-DCAQKATOSA-N.pdb @@ -0,0 +1,69 @@ +HETATM 1 C1 UNL 1 3.563 -2.607 0.606 1.00 0.00 C +HETATM 2 C2 UNL 1 3.422 -1.422 -0.355 1.00 0.00 C +HETATM 3 C3 UNL 1 4.804 -1.004 -0.856 1.00 0.00 C +HETATM 4 C4 UNL 1 2.649 -0.282 0.343 1.00 0.00 C +HETATM 5 C5 UNL 1 2.286 0.906 -0.565 1.00 0.00 C +HETATM 6 C6 UNL 1 1.072 1.676 0.015 1.00 0.00 C +HETATM 7 O1 UNL 1 1.163 2.802 0.497 1.00 0.00 O +HETATM 8 N1 UNL 1 -0.118 0.986 -0.052 1.00 0.00 N +HETATM 9 C7 UNL 1 -1.389 1.585 0.366 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.035 2.432 -0.740 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.317 1.645 -2.021 1.00 0.00 C +HETATM 12 S1 UNL 1 -3.060 2.689 -3.318 1.00 0.00 S +HETATM 13 C10 UNL 1 -4.739 2.837 -2.655 1.00 0.00 C +HETATM 14 C11 UNL 1 -2.310 0.462 0.883 1.00 0.00 C +HETATM 15 O2 UNL 1 -3.514 0.408 0.662 1.00 0.00 O +HETATM 16 N2 UNL 1 -1.649 -0.441 1.697 1.00 0.00 N +HETATM 17 C12 UNL 1 -2.233 -1.750 1.978 1.00 0.00 C +HETATM 18 C13 UNL 1 -1.764 -2.247 3.337 1.00 0.00 C +HETATM 19 C14 UNL 1 -1.832 -2.765 0.899 1.00 0.00 C +HETATM 20 O3 UNL 1 -2.189 -3.931 0.839 1.00 0.00 O +HETATM 21 O4 UNL 1 -0.963 -2.288 -0.028 1.00 0.00 O +HETATM 22 N3 UNL 1 3.420 1.834 -0.723 1.00 0.00 N +HETATM 23 H1 UNL 1 4.144 -2.332 1.493 1.00 0.00 H +HETATM 24 H2 UNL 1 2.580 -2.958 0.939 1.00 0.00 H +HETATM 25 H3 UNL 1 4.067 -3.448 0.117 1.00 0.00 H +HETATM 26 H4 UNL 1 2.834 -1.763 -1.217 1.00 0.00 H +HETATM 27 H5 UNL 1 5.398 -0.553 -0.054 1.00 0.00 H +HETATM 28 H6 UNL 1 4.729 -0.289 -1.679 1.00 0.00 H +HETATM 29 H7 UNL 1 5.357 -1.870 -1.237 1.00 0.00 H +HETATM 30 H8 UNL 1 3.218 0.074 1.214 1.00 0.00 H +HETATM 31 H9 UNL 1 1.730 -0.712 0.761 1.00 0.00 H +HETATM 32 H10 UNL 1 1.995 0.546 -1.559 1.00 0.00 H +HETATM 33 H11 UNL 1 -0.154 0.115 -0.573 1.00 0.00 H +HETATM 34 H12 UNL 1 -1.191 2.241 1.223 1.00 0.00 H +HETATM 35 H13 UNL 1 -2.965 2.861 -0.348 1.00 0.00 H +HETATM 36 H14 UNL 1 -1.369 3.273 -0.973 1.00 0.00 H +HETATM 37 H15 UNL 1 -2.970 0.786 -1.845 1.00 0.00 H +HETATM 38 H16 UNL 1 -1.380 1.256 -2.433 1.00 0.00 H +HETATM 39 H17 UNL 1 -5.170 1.848 -2.478 1.00 0.00 H +HETATM 40 H18 UNL 1 -4.742 3.414 -1.728 1.00 0.00 H +HETATM 41 H19 UNL 1 -5.364 3.360 -3.384 1.00 0.00 H +HETATM 42 H20 UNL 1 -0.637 -0.398 1.648 1.00 0.00 H +HETATM 43 H21 UNL 1 -3.325 -1.666 1.957 1.00 0.00 H +HETATM 44 H22 UNL 1 -0.675 -2.364 3.363 1.00 0.00 H +HETATM 45 H23 UNL 1 -2.043 -1.542 4.127 1.00 0.00 H +HETATM 46 H24 UNL 1 -2.208 -3.220 3.574 1.00 0.00 H +HETATM 47 H25 UNL 1 -0.836 -3.068 -0.612 1.00 0.00 H +HETATM 48 H26 UNL 1 3.107 2.624 -1.293 1.00 0.00 H +HETATM 49 H27 UNL 1 3.601 2.263 0.189 1.00 0.00 H +CONECT 1 2 23 24 25 +CONECT 2 3 4 26 +CONECT 3 27 28 29 +CONECT 4 5 30 31 +CONECT 5 6 22 32 +CONECT 6 7 7 8 +CONECT 8 9 33 +CONECT 9 10 14 34 +CONECT 10 11 35 36 +CONECT 11 12 37 38 +CONECT 12 13 +CONECT 13 39 40 41 +CONECT 14 15 15 16 +CONECT 16 17 42 +CONECT 17 18 19 43 +CONECT 18 44 45 46 +CONECT 19 20 20 21 +CONECT 21 47 +CONECT 22 48 49 +END diff --git a/structures_3d/CPONGMJGVIAWEH-DCAQKATOSA-N.sdf b/structures_3d/CPONGMJGVIAWEH-DCAQKATOSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fdb3c89f6b4557f722e42f4f84be99c6d55e80d0 --- /dev/null +++ b/structures_3d/CPONGMJGVIAWEH-DCAQKATOSA-N.sdf @@ -0,0 +1,102 @@ + + RDKit 3D + + 49 48 0 0 0 0 0 0 0 0999 V2000 + 3.5630 -2.6070 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4218 -1.4216 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8039 -1.0044 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6493 -0.2825 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2856 0.9064 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0724 1.6756 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1626 2.8016 0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1177 0.9860 -0.0519 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3892 1.5852 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0352 2.4318 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3167 1.6446 -2.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0600 2.6889 -3.3181 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7392 2.8367 -2.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3098 0.4624 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5143 0.4080 0.6619 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6487 -0.4407 1.6973 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2334 -1.7495 1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7643 -2.2472 3.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8318 -2.7650 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1888 -3.9311 0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9629 -2.2878 -0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4201 1.8336 -0.7234 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1442 -2.3321 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5804 -2.9584 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0667 -3.4476 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8344 -1.7630 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3983 -0.5527 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7293 -0.2887 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3566 -1.8699 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2177 0.0738 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7297 -0.7124 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9955 0.5464 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1541 0.1149 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1907 2.2409 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9650 2.8607 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3690 3.2727 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9701 0.7856 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3798 1.2559 -2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1699 1.8478 -2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7418 3.4139 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3639 3.3597 -3.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6366 -0.3980 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3252 -1.6655 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6747 -2.3641 3.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0431 -1.5424 4.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2076 -3.2200 3.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8358 -3.0683 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1067 2.6237 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6012 2.2631 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 9 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 5 22 1 0 + 1 23 1 0 + 1 24 1 0 + 1 25 1 0 + 2 26 1 0 + 3 27 1 0 + 3 28 1 0 + 3 29 1 0 + 4 30 1 0 + 4 31 1 0 + 5 32 1 0 + 8 33 1 0 + 9 34 1 0 + 10 35 1 0 + 10 36 1 0 + 11 37 1 0 + 11 38 1 0 + 13 39 1 0 + 13 40 1 0 + 13 41 1 0 + 16 42 1 0 + 17 43 1 0 + 18 44 1 0 + 18 45 1 0 + 18 46 1 0 + 21 47 1 0 + 22 48 1 0 + 22 49 1 0 +M END diff --git a/structures_3d/CPONGMJGVIAWEH-DCAQKATOSA-N.xyz b/structures_3d/CPONGMJGVIAWEH-DCAQKATOSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2bdd346a69b0183a3fc17cdc60a4ac4d854f9e65 --- /dev/null +++ b/structures_3d/CPONGMJGVIAWEH-DCAQKATOSA-N.xyz @@ -0,0 +1,51 @@ +49 + +C 3.562956 -2.606971 0.605933 +C 3.421822 -1.421586 -0.354822 +C 4.803867 -1.004412 -0.855588 +C 2.649255 -0.282496 0.343251 +C 2.285602 0.906362 -0.564827 +C 1.072393 1.675596 0.014889 +O 1.162630 2.801643 0.496963 +N -0.117686 0.986011 -0.051893 +C -1.389187 1.585214 0.365610 +C -2.035207 2.431797 -0.740036 +C -2.316652 1.644636 -2.020951 +S -3.059971 2.688915 -3.318072 +C -4.739244 2.836684 -2.654854 +C -2.309764 0.462373 0.883141 +O -3.514299 0.408036 0.661859 +N -1.648686 -0.440741 1.697271 +C -2.233388 -1.749546 1.977731 +C -1.764327 -2.247151 3.336735 +C -1.831758 -2.764985 0.899138 +O -2.188786 -3.931108 0.839011 +O -0.962887 -2.287848 -0.027571 +N 3.420121 1.833584 -0.723358 +H 4.144242 -2.332128 1.492706 +H 2.580402 -2.958356 0.938885 +H 4.066699 -3.447650 0.116973 +H 2.834374 -1.762961 -1.216730 +H 5.398301 -0.552664 -0.054386 +H 4.729310 -0.288717 -1.679190 +H 5.356650 -1.869891 -1.237357 +H 3.217666 0.073792 1.213697 +H 1.729699 -0.712442 0.761441 +H 1.995464 0.546433 -1.559265 +H -0.154082 0.114910 -0.573277 +H -1.190677 2.240899 1.223367 +H -2.964987 2.860659 -0.348310 +H -1.369038 3.272702 -0.973158 +H -2.970147 0.785627 -1.844774 +H -1.379846 1.255858 -2.433269 +H -5.169949 1.847801 -2.477952 +H -4.741824 3.413882 -1.727536 +H -5.363938 3.359714 -3.384020 +H -0.636571 -0.398017 1.647889 +H -3.325234 -1.665513 1.956866 +H -0.674730 -2.364146 3.362682 +H -2.043125 -1.542385 4.127317 +H -2.207646 -3.219993 3.574197 +H -0.835772 -3.068261 -0.612248 +H 3.106740 2.623736 -1.292723 +H 3.601215 2.263104 0.188615 diff --git a/structures_3d/CRHIKPURIJFTJR-UHFFFAOYSA-N.pdb b/structures_3d/CRHIKPURIJFTJR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bbabd7e536463bae743eb1b03a1e2d3ca13ea43d --- /dev/null +++ b/structures_3d/CRHIKPURIJFTJR-UHFFFAOYSA-N.pdb @@ -0,0 +1,312 @@ +HETATM 1 O1 UNL 1 -6.791 -0.844 -5.891 1.00 0.00 O +HETATM 2 C1 UNL 1 -5.961 -1.423 -5.008 1.00 0.00 C +HETATM 3 O2 UNL 1 -5.412 -2.485 -5.258 1.00 0.00 O +HETATM 4 C2 UNL 1 -5.787 -0.624 -3.750 1.00 0.00 C +HETATM 5 C3 UNL 1 -4.501 0.208 -3.820 1.00 0.00 C +HETATM 6 C4 UNL 1 -3.904 0.484 -2.412 1.00 0.00 C +HETATM 7 C5 UNL 1 -3.411 -0.742 -1.646 1.00 0.00 C +HETATM 8 C6 UNL 1 -3.156 -1.975 -2.294 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.840 -3.136 -1.568 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.880 -3.079 -0.170 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.988 -1.858 0.479 1.00 0.00 C +HETATM 12 C10 UNL 1 -3.181 -0.687 -0.258 1.00 0.00 C +HETATM 13 O3 UNL 1 -2.918 0.460 0.436 1.00 0.00 O +HETATM 14 C11 UNL 1 -3.936 1.447 0.444 1.00 0.00 C +HETATM 15 O4 UNL 1 -3.699 2.626 -0.352 1.00 0.00 O +HETATM 16 C12 UNL 1 -2.801 2.541 -1.379 1.00 0.00 C +HETATM 17 C13 UNL 1 -2.870 1.593 -2.405 1.00 0.00 C +HETATM 18 C14 UNL 1 -1.933 1.693 -3.435 1.00 0.00 C +HETATM 19 C15 UNL 1 -0.971 2.730 -3.492 1.00 0.00 C +HETATM 20 C16 UNL 1 -0.885 3.633 -2.436 1.00 0.00 C +HETATM 21 C17 UNL 1 -1.831 3.561 -1.413 1.00 0.00 C +HETATM 22 O5 UNL 1 -0.072 4.720 -2.483 1.00 0.00 O +HETATM 23 C18 UNL 1 1.358 4.641 -2.266 1.00 0.00 C +HETATM 24 O6 UNL 1 2.263 3.863 -3.083 1.00 0.00 O +HETATM 25 C19 UNL 1 2.140 2.516 -3.218 1.00 0.00 C +HETATM 26 C20 UNL 1 1.212 1.953 -4.082 1.00 0.00 C +HETATM 27 C21 UNL 1 0.017 2.705 -4.644 1.00 0.00 C +HETATM 28 C22 UNL 1 0.234 4.072 -5.335 1.00 0.00 C +HETATM 29 C23 UNL 1 0.237 3.978 -6.862 1.00 0.00 C +HETATM 30 C24 UNL 1 1.282 3.036 -7.383 1.00 0.00 C +HETATM 31 O7 UNL 1 1.068 1.921 -7.825 1.00 0.00 O +HETATM 32 O8 UNL 1 2.528 3.540 -7.314 1.00 0.00 O +HETATM 33 C25 UNL 1 1.237 0.555 -4.263 1.00 0.00 C +HETATM 34 C26 UNL 1 2.154 -0.293 -3.609 1.00 0.00 C +HETATM 35 C27 UNL 1 1.971 -1.785 -3.856 1.00 0.00 C +HETATM 36 C28 UNL 1 1.268 -2.521 -2.707 1.00 0.00 C +HETATM 37 C29 UNL 1 0.117 -3.288 -2.996 1.00 0.00 C +HETATM 38 C30 UNL 1 -0.606 -3.975 -1.993 1.00 0.00 C +HETATM 39 C31 UNL 1 -2.090 -4.330 -2.192 1.00 0.00 C +HETATM 40 C32 UNL 1 -2.499 -4.701 -3.627 1.00 0.00 C +HETATM 41 C33 UNL 1 -3.940 -5.217 -3.692 1.00 0.00 C +HETATM 42 C34 UNL 1 -4.289 -5.864 -5.007 1.00 0.00 C +HETATM 43 O9 UNL 1 -5.182 -6.676 -5.179 1.00 0.00 O +HETATM 44 O10 UNL 1 -3.514 -5.482 -6.041 1.00 0.00 O +HETATM 45 C35 UNL 1 -0.074 -4.007 -0.690 1.00 0.00 C +HETATM 46 O11 UNL 1 -0.486 -4.908 0.244 1.00 0.00 O +HETATM 47 C36 UNL 1 -1.635 -4.683 1.087 1.00 0.00 C +HETATM 48 O12 UNL 1 -2.879 -4.244 0.524 1.00 0.00 O +HETATM 49 C37 UNL 1 -1.379 -4.149 2.501 1.00 0.00 C +HETATM 50 C38 UNL 1 -2.466 -3.927 3.373 1.00 0.00 C +HETATM 51 C39 UNL 1 -2.266 -3.552 4.707 1.00 0.00 C +HETATM 52 O13 UNL 1 -3.377 -3.535 5.517 1.00 0.00 O +HETATM 53 C40 UNL 1 -3.815 -2.322 5.991 1.00 0.00 C +HETATM 54 C41 UNL 1 -4.337 -1.336 5.153 1.00 0.00 C +HETATM 55 C42 UNL 1 -4.963 -0.221 5.722 1.00 0.00 C +HETATM 56 O14 UNL 1 -5.656 0.706 4.965 1.00 0.00 O +HETATM 57 C43 UNL 1 -4.878 1.496 4.146 1.00 0.00 C +HETATM 58 C44 UNL 1 -4.788 1.118 2.804 1.00 0.00 C +HETATM 59 C45 UNL 1 -4.045 1.883 1.900 1.00 0.00 C +HETATM 60 C46 UNL 1 -3.384 3.028 2.376 1.00 0.00 C +HETATM 61 C47 UNL 1 -3.543 3.467 3.697 1.00 0.00 C +HETATM 62 C48 UNL 1 -4.297 2.691 4.593 1.00 0.00 C +HETATM 63 C49 UNL 1 -4.592 3.173 5.959 1.00 0.00 C +HETATM 64 O15 UNL 1 -5.674 3.113 6.517 1.00 0.00 O +HETATM 65 O16 UNL 1 -3.517 3.695 6.583 1.00 0.00 O +HETATM 66 O17 UNL 1 -2.998 4.651 4.160 1.00 0.00 O +HETATM 67 C50 UNL 1 -2.501 5.548 3.251 1.00 0.00 C +HETATM 68 C51 UNL 1 -3.362 6.369 2.518 1.00 0.00 C +HETATM 69 C52 UNL 1 -2.833 7.320 1.643 1.00 0.00 C +HETATM 70 C53 UNL 1 -1.448 7.452 1.512 1.00 0.00 C +HETATM 71 C54 UNL 1 -0.600 6.617 2.243 1.00 0.00 C +HETATM 72 C55 UNL 1 -1.116 5.682 3.134 1.00 0.00 C +HETATM 73 O18 UNL 1 0.754 6.813 2.194 1.00 0.00 O +HETATM 74 C56 UNL 1 1.501 6.062 1.305 1.00 0.00 C +HETATM 75 C57 UNL 1 1.005 5.549 0.097 1.00 0.00 C +HETATM 76 C58 UNL 1 1.855 4.937 -0.846 1.00 0.00 C +HETATM 77 C59 UNL 1 3.229 4.865 -0.549 1.00 0.00 C +HETATM 78 C60 UNL 1 3.733 5.378 0.656 1.00 0.00 C +HETATM 79 C61 UNL 1 2.869 5.965 1.581 1.00 0.00 C +HETATM 80 C62 UNL 1 3.414 6.507 2.828 1.00 0.00 C +HETATM 81 O19 UNL 1 4.163 7.451 2.969 1.00 0.00 O +HETATM 82 O20 UNL 1 2.980 5.786 3.885 1.00 0.00 O +HETATM 83 O21 UNL 1 5.093 5.453 0.854 1.00 0.00 O +HETATM 84 C63 UNL 1 5.792 4.280 0.990 1.00 0.00 C +HETATM 85 C64 UNL 1 7.088 4.271 0.456 1.00 0.00 C +HETATM 86 C65 UNL 1 7.901 3.148 0.602 1.00 0.00 C +HETATM 87 C66 UNL 1 7.435 2.040 1.304 1.00 0.00 C +HETATM 88 C67 UNL 1 6.145 2.061 1.841 1.00 0.00 C +HETATM 89 C68 UNL 1 5.328 3.183 1.711 1.00 0.00 C +HETATM 90 O22 UNL 1 5.683 1.008 2.589 1.00 0.00 O +HETATM 91 C69 UNL 1 5.447 -0.176 1.929 1.00 0.00 C +HETATM 92 C70 UNL 1 4.837 -0.193 0.665 1.00 0.00 C +HETATM 93 C71 UNL 1 4.549 -1.405 0.020 1.00 0.00 C +HETATM 94 C72 UNL 1 3.756 -1.442 -1.283 1.00 0.00 C +HETATM 95 O23 UNL 1 2.406 -1.420 -0.855 1.00 0.00 O +HETATM 96 C73 UNL 1 1.625 -2.414 -1.360 1.00 0.00 C +HETATM 97 C74 UNL 1 1.014 -3.204 -0.379 1.00 0.00 C +HETATM 98 O24 UNL 1 4.135 -0.349 -2.141 1.00 0.00 O +HETATM 99 C75 UNL 1 3.119 0.305 -2.787 1.00 0.00 C +HETATM 100 C76 UNL 1 3.122 1.706 -2.630 1.00 0.00 C +HETATM 101 C77 UNL 1 4.862 -2.606 0.675 1.00 0.00 C +HETATM 102 C78 UNL 1 5.418 -2.591 1.959 1.00 0.00 C +HETATM 103 O25 UNL 1 5.617 -3.799 2.593 1.00 0.00 O +HETATM 104 C79 UNL 1 4.513 -4.374 3.192 1.00 0.00 C +HETATM 105 C80 UNL 1 3.458 -3.652 3.756 1.00 0.00 C +HETATM 106 C81 UNL 1 2.402 -4.333 4.359 1.00 0.00 C +HETATM 107 O26 UNL 1 1.394 -3.581 4.917 1.00 0.00 O +HETATM 108 C82 UNL 1 0.134 -3.682 4.366 1.00 0.00 C +HETATM 109 C83 UNL 1 -0.082 -4.033 3.023 1.00 0.00 C +HETATM 110 C84 UNL 1 -0.964 -3.427 5.197 1.00 0.00 C +HETATM 111 C85 UNL 1 -0.722 -3.132 6.612 1.00 0.00 C +HETATM 112 O27 UNL 1 -0.377 -2.066 7.081 1.00 0.00 O +HETATM 113 O28 UNL 1 -0.930 -4.233 7.364 1.00 0.00 O +HETATM 114 C86 UNL 1 2.408 -5.725 4.446 1.00 0.00 C +HETATM 115 C87 UNL 1 3.464 -6.446 3.887 1.00 0.00 C +HETATM 116 C88 UNL 1 4.516 -5.768 3.265 1.00 0.00 C +HETATM 117 C89 UNL 1 5.732 -1.380 2.589 1.00 0.00 C +HETATM 118 C90 UNL 1 6.282 -1.412 3.954 1.00 0.00 C +HETATM 119 O29 UNL 1 7.141 -2.163 4.379 1.00 0.00 O +HETATM 120 O30 UNL 1 5.623 -0.573 4.771 1.00 0.00 O +HETATM 121 C91 UNL 1 -5.055 -0.090 7.112 1.00 0.00 C +HETATM 122 C92 UNL 1 -4.516 -1.071 7.942 1.00 0.00 C +HETATM 123 C93 UNL 1 -3.917 -2.195 7.379 1.00 0.00 C +HETATM 124 C94 UNL 1 3.233 -2.462 -4.430 1.00 0.00 C +HETATM 125 C95 UNL 1 2.973 -3.870 -4.966 1.00 0.00 C +HETATM 126 C96 UNL 1 4.208 -4.412 -5.631 1.00 0.00 C +HETATM 127 O31 UNL 1 5.361 -4.266 -5.259 1.00 0.00 O +HETATM 128 O32 UNL 1 3.930 -5.133 -6.733 1.00 0.00 O +HETATM 129 H1 UNL 1 -6.825 -1.475 -6.644 1.00 0.00 H +HETATM 130 H2 UNL 1 -5.776 -1.349 -2.929 1.00 0.00 H +HETATM 131 H3 UNL 1 -6.668 -0.001 -3.575 1.00 0.00 H +HETATM 132 H4 UNL 1 -3.767 -0.287 -4.469 1.00 0.00 H +HETATM 133 H5 UNL 1 -4.754 1.161 -4.301 1.00 0.00 H +HETATM 134 H6 UNL 1 -4.781 0.857 -1.876 1.00 0.00 H +HETATM 135 H7 UNL 1 -3.144 -2.023 -3.377 1.00 0.00 H +HETATM 136 H8 UNL 1 -2.882 -1.790 1.556 1.00 0.00 H +HETATM 137 H9 UNL 1 -4.925 1.050 0.173 1.00 0.00 H +HETATM 138 H10 UNL 1 -1.925 0.932 -4.218 1.00 0.00 H +HETATM 139 H11 UNL 1 -1.837 4.306 -0.631 1.00 0.00 H +HETATM 140 H12 UNL 1 1.606 5.624 -2.703 1.00 0.00 H +HETATM 141 H13 UNL 1 -0.442 2.071 -5.418 1.00 0.00 H +HETATM 142 H14 UNL 1 1.167 4.558 -5.037 1.00 0.00 H +HETATM 143 H15 UNL 1 -0.579 4.761 -5.079 1.00 0.00 H +HETATM 144 H16 UNL 1 0.396 4.969 -7.312 1.00 0.00 H +HETATM 145 H17 UNL 1 -0.745 3.644 -7.222 1.00 0.00 H +HETATM 146 H18 UNL 1 3.101 2.805 -7.608 1.00 0.00 H +HETATM 147 H19 UNL 1 0.476 0.108 -4.901 1.00 0.00 H +HETATM 148 H20 UNL 1 1.264 -1.848 -4.695 1.00 0.00 H +HETATM 149 H21 UNL 1 -0.275 -3.271 -4.012 1.00 0.00 H +HETATM 150 H22 UNL 1 -2.290 -5.237 -1.604 1.00 0.00 H +HETATM 151 H23 UNL 1 -2.381 -3.869 -4.326 1.00 0.00 H +HETATM 152 H24 UNL 1 -1.825 -5.493 -3.989 1.00 0.00 H +HETATM 153 H25 UNL 1 -4.073 -5.992 -2.927 1.00 0.00 H +HETATM 154 H26 UNL 1 -4.663 -4.417 -3.496 1.00 0.00 H +HETATM 155 H27 UNL 1 -3.878 -5.996 -6.797 1.00 0.00 H +HETATM 156 H28 UNL 1 -1.883 -5.728 1.324 1.00 0.00 H +HETATM 157 H29 UNL 1 -3.485 -4.096 3.024 1.00 0.00 H +HETATM 158 H30 UNL 1 -4.336 -1.478 4.078 1.00 0.00 H +HETATM 159 H31 UNL 1 -5.298 0.218 2.463 1.00 0.00 H +HETATM 160 H32 UNL 1 -2.761 3.587 1.687 1.00 0.00 H +HETATM 161 H33 UNL 1 -3.848 3.983 7.459 1.00 0.00 H +HETATM 162 H34 UNL 1 -4.439 6.284 2.639 1.00 0.00 H +HETATM 163 H35 UNL 1 -3.498 7.982 1.090 1.00 0.00 H +HETATM 164 H36 UNL 1 -1.032 8.216 0.860 1.00 0.00 H +HETATM 165 H37 UNL 1 -0.454 5.072 3.740 1.00 0.00 H +HETATM 166 H38 UNL 1 -0.041 5.701 -0.157 1.00 0.00 H +HETATM 167 H39 UNL 1 3.931 4.492 -1.289 1.00 0.00 H +HETATM 168 H40 UNL 1 3.402 6.218 4.657 1.00 0.00 H +HETATM 169 H41 UNL 1 7.466 5.147 -0.060 1.00 0.00 H +HETATM 170 H42 UNL 1 8.917 3.154 0.208 1.00 0.00 H +HETATM 171 H43 UNL 1 8.072 1.172 1.442 1.00 0.00 H +HETATM 172 H44 UNL 1 4.337 3.179 2.165 1.00 0.00 H +HETATM 173 H45 UNL 1 4.538 0.736 0.191 1.00 0.00 H +HETATM 174 H46 UNL 1 4.029 -2.384 -1.771 1.00 0.00 H +HETATM 175 H47 UNL 1 1.380 -3.138 0.639 1.00 0.00 H +HETATM 176 H48 UNL 1 3.898 2.161 -2.020 1.00 0.00 H +HETATM 177 H49 UNL 1 4.618 -3.567 0.216 1.00 0.00 H +HETATM 178 H50 UNL 1 3.438 -2.570 3.752 1.00 0.00 H +HETATM 179 H51 UNL 1 0.764 -4.271 2.388 1.00 0.00 H +HETATM 180 H52 UNL 1 -0.719 -3.938 8.274 1.00 0.00 H +HETATM 181 H53 UNL 1 1.601 -6.249 4.953 1.00 0.00 H +HETATM 182 H54 UNL 1 3.479 -7.530 3.952 1.00 0.00 H +HETATM 183 H55 UNL 1 5.351 -6.331 2.849 1.00 0.00 H +HETATM 184 H56 UNL 1 5.993 -0.739 5.660 1.00 0.00 H +HETATM 185 H57 UNL 1 -5.590 0.746 7.547 1.00 0.00 H +HETATM 186 H58 UNL 1 -4.604 -0.978 9.020 1.00 0.00 H +HETATM 187 H59 UNL 1 -3.555 -2.989 8.024 1.00 0.00 H +HETATM 188 H60 UNL 1 3.628 -1.840 -5.246 1.00 0.00 H +HETATM 189 H61 UNL 1 4.048 -2.512 -3.710 1.00 0.00 H +HETATM 190 H62 UNL 1 2.703 -4.559 -4.157 1.00 0.00 H +HETATM 191 H63 UNL 1 2.153 -3.852 -5.693 1.00 0.00 H +HETATM 192 H64 UNL 1 4.810 -5.411 -7.063 1.00 0.00 H +CONECT 1 2 129 +CONECT 2 3 3 4 +CONECT 4 5 130 131 +CONECT 5 6 132 133 +CONECT 6 7 17 134 +CONECT 7 8 12 12 +CONECT 8 9 9 135 +CONECT 9 10 39 +CONECT 10 11 11 48 +CONECT 11 12 136 +CONECT 12 13 +CONECT 13 14 +CONECT 14 15 59 137 +CONECT 15 16 +CONECT 16 17 21 21 +CONECT 17 18 18 +CONECT 18 19 138 +CONECT 19 20 20 27 +CONECT 20 21 22 +CONECT 21 139 +CONECT 22 23 +CONECT 23 24 76 140 +CONECT 24 25 +CONECT 25 26 26 100 +CONECT 26 27 33 +CONECT 27 28 141 +CONECT 28 29 142 143 +CONECT 29 30 144 145 +CONECT 30 31 31 32 +CONECT 32 146 +CONECT 33 34 34 147 +CONECT 34 35 99 +CONECT 35 36 124 148 +CONECT 36 37 96 96 +CONECT 37 38 38 149 +CONECT 38 39 45 +CONECT 39 40 150 +CONECT 40 41 151 152 +CONECT 41 42 153 154 +CONECT 42 43 43 44 +CONECT 44 155 +CONECT 45 46 97 97 +CONECT 46 47 +CONECT 47 48 49 156 +CONECT 49 50 50 109 +CONECT 50 51 157 +CONECT 51 52 110 110 +CONECT 52 53 +CONECT 53 54 54 123 +CONECT 54 55 158 +CONECT 55 56 121 121 +CONECT 56 57 +CONECT 57 58 58 62 +CONECT 58 59 159 +CONECT 59 60 60 +CONECT 60 61 160 +CONECT 61 62 62 66 +CONECT 62 63 +CONECT 63 64 64 65 +CONECT 65 161 +CONECT 66 67 +CONECT 67 68 72 72 +CONECT 68 69 69 162 +CONECT 69 70 163 +CONECT 70 71 71 164 +CONECT 71 72 73 +CONECT 72 165 +CONECT 73 74 +CONECT 74 75 79 79 +CONECT 75 76 76 166 +CONECT 76 77 +CONECT 77 78 78 167 +CONECT 78 79 83 +CONECT 79 80 +CONECT 80 81 81 82 +CONECT 82 168 +CONECT 83 84 +CONECT 84 85 85 89 +CONECT 85 86 169 +CONECT 86 87 87 170 +CONECT 87 88 171 +CONECT 88 89 89 90 +CONECT 89 172 +CONECT 90 91 +CONECT 91 92 117 117 +CONECT 92 93 93 173 +CONECT 93 94 101 +CONECT 94 95 98 174 +CONECT 95 96 +CONECT 96 97 +CONECT 97 175 +CONECT 98 99 +CONECT 99 100 100 +CONECT 100 176 +CONECT 101 102 102 177 +CONECT 102 103 117 +CONECT 103 104 +CONECT 104 105 116 116 +CONECT 105 106 106 178 +CONECT 106 107 114 +CONECT 107 108 +CONECT 108 109 109 110 +CONECT 109 179 +CONECT 110 111 +CONECT 111 112 112 113 +CONECT 113 180 +CONECT 114 115 115 181 +CONECT 115 116 182 +CONECT 116 183 +CONECT 117 118 +CONECT 118 119 119 120 +CONECT 120 184 +CONECT 121 122 185 +CONECT 122 123 123 186 +CONECT 123 187 +CONECT 124 125 188 189 +CONECT 125 126 190 191 +CONECT 126 127 127 128 +CONECT 128 192 +END diff --git a/structures_3d/CRHIKPURIJFTJR-UHFFFAOYSA-N.sdf b/structures_3d/CRHIKPURIJFTJR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..08f1662e74327c52a9fb3bb14d43792dd162a57c --- /dev/null +++ b/structures_3d/CRHIKPURIJFTJR-UHFFFAOYSA-N.sdf @@ -0,0 +1,409 @@ + + RDKit 3D + +192212 0 0 0 0 0 0 0 0999 V2000 + -6.7911 -0.8439 -5.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9607 -1.4234 -5.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4120 -2.4848 -5.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7874 -0.6238 -3.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5012 0.2079 -3.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9044 0.4843 -2.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4109 -0.7420 -1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1564 -1.9745 -2.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8399 -3.1360 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8801 -3.0787 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9876 -1.8578 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1813 -0.6866 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9180 0.4603 0.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9364 1.4466 0.4437 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6989 2.6256 -0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8009 2.5410 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8704 1.5933 -2.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9326 1.6927 -3.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9710 2.7300 -3.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8850 3.6329 -2.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8310 3.5611 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0724 4.7202 -2.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3581 4.6412 -2.2663 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2628 3.8627 -3.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1398 2.5160 -3.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2118 1.9533 -4.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0172 2.7049 -4.6445 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2335 4.0720 -5.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2368 3.9784 -6.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2824 3.0363 -7.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0680 1.9206 -7.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5279 3.5401 -7.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2370 0.5551 -4.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1545 -0.2931 -3.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9711 -1.7845 -3.8564 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2682 -2.5211 -2.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1173 -3.2877 -2.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6061 -3.9750 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0900 -4.3298 -2.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4991 -4.7013 -3.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9402 -5.2169 -3.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2894 -5.8637 -5.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1819 -6.6761 -5.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5136 -5.4816 -6.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0743 -4.0074 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4858 -4.9079 0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6353 -4.6827 1.0871 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.8791 -4.2441 0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3788 -4.1490 2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4658 -3.9266 3.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2658 -3.5518 4.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3768 -3.5346 5.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8150 -2.3220 5.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3365 -1.3357 5.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9629 -0.2209 5.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6555 0.7064 4.9648 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8782 1.4964 4.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7883 1.1182 2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0452 1.8833 1.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3845 3.0282 2.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5432 3.4671 3.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2966 2.6908 4.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5916 3.1731 5.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6737 3.1126 6.5171 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5174 3.6952 6.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9981 4.6512 4.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5009 5.5480 3.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3624 6.3694 2.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8333 7.3197 1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4478 7.4524 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5995 6.6167 2.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1158 5.6822 3.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7539 6.8127 2.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5013 6.0622 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0054 5.5490 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8554 4.9373 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2288 4.8647 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7335 5.3782 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8688 5.9649 1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4144 6.5072 2.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1628 7.4514 2.9687 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9799 5.7862 3.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0929 5.4533 0.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 4.2805 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0882 4.2706 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9007 3.1477 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4346 2.0400 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1446 2.0610 1.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3277 3.1828 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6825 1.0084 2.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4469 -0.1761 1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8369 -0.1929 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5490 -1.4050 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7560 -1.4425 -1.2834 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4064 -1.4195 -0.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6245 -2.4145 -1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0143 -3.2035 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1346 -0.3487 -2.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1185 0.3050 -2.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1224 1.7058 -2.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8621 -2.6058 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4177 -2.5908 1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6167 -3.7986 2.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5132 -4.3739 3.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4579 -3.6525 3.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4022 -4.3332 4.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3939 -3.5815 4.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1337 -3.6825 4.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0821 -4.0325 3.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9640 -3.4266 5.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7221 -3.1319 6.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3772 -2.0659 7.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9295 -4.2330 7.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4083 -5.7253 4.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4642 -6.4456 3.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5162 -5.7683 3.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7320 -1.3796 2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2820 -1.4121 3.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1411 -2.1631 4.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6233 -0.5726 4.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0553 -0.0898 7.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5159 -1.0714 7.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9166 -2.1946 7.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2327 -2.4616 -4.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9734 -3.8700 -4.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2082 -4.4119 -5.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3611 -4.2662 -5.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9300 -5.1334 -6.7329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8252 -1.4751 -6.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7763 -1.3491 -2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6682 -0.0015 -3.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7666 -0.2869 -4.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7538 1.1610 -4.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7814 0.8573 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1439 -2.0230 -3.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8816 -1.7898 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9246 1.0496 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9252 0.9316 -4.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8372 4.3061 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6058 5.6238 -2.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4421 2.0710 -5.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1674 4.5584 -5.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5788 4.7615 -5.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3965 4.9686 -7.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7449 3.6436 -7.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1009 2.8054 -7.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4762 0.1077 -4.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2643 -1.8480 -4.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2747 -3.2713 -4.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2903 -5.2366 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3806 -3.8686 -4.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8250 -5.4928 -3.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0729 -5.9923 -2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6625 -4.4165 -3.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8781 -5.9958 -6.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8827 -5.7276 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4849 -4.0963 3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3363 -1.4781 4.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2977 0.2183 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7612 3.5870 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8479 3.9828 7.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4393 6.2840 2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4984 7.9824 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0320 8.2164 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4538 5.0719 3.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0406 5.7006 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9307 4.4921 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4021 6.2185 4.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4659 5.1474 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9168 3.1537 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0717 1.1719 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3367 3.1789 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5380 0.7359 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0292 -2.3843 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3796 -3.1384 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8984 2.1608 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6182 -3.5668 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4375 -2.5696 3.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7640 -4.2711 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7193 -3.9383 8.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6008 -6.2491 4.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4786 -7.5301 3.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3510 -6.3312 2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9929 -0.7394 5.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5905 0.7464 7.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6045 -0.9783 9.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5551 -2.9890 8.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6277 -1.8398 -5.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0477 -2.5123 -3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7028 -4.5590 -4.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1529 -3.8522 -5.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8102 -5.4106 -7.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 0 + 30 32 1 0 + 26 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 2 0 + 42 44 1 0 + 38 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 47 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 2 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 2 0 + 58 59 1 0 + 59 60 2 0 + 60 61 1 0 + 61 62 2 0 + 62 63 1 0 + 63 64 2 0 + 63 65 1 0 + 61 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 2 0 + 69 70 1 0 + 70 71 2 0 + 71 72 1 0 + 71 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 2 0 + 76 77 1 0 + 77 78 2 0 + 78 79 1 0 + 79 80 1 0 + 80 81 2 0 + 80 82 1 0 + 78 83 1 0 + 83 84 1 0 + 84 85 2 0 + 85 86 1 0 + 86 87 2 0 + 87 88 1 0 + 88 89 2 0 + 88 90 1 0 + 90 91 1 0 + 91 92 1 0 + 92 93 2 0 + 93 94 1 0 + 94 95 1 0 + 95 96 1 0 + 96 97 1 0 + 94 98 1 0 + 98 99 1 0 + 99100 2 0 + 93101 1 0 +101102 2 0 +102103 1 0 +103104 1 0 +104105 1 0 +105106 2 0 +106107 1 0 +107108 1 0 +108109 2 0 +108110 1 0 +110111 1 0 +111112 2 0 +111113 1 0 +106114 1 0 +114115 2 0 +115116 1 0 +102117 1 0 +117118 1 0 +118119 2 0 +118120 1 0 + 55121 2 0 +121122 1 0 +122123 2 0 + 35124 1 0 +124125 1 0 +125126 1 0 +126127 2 0 +126128 1 0 + 17 6 1 0 + 27 19 1 0 + 99 34 1 0 +116104 2 0 + 12 7 2 0 + 59 14 1 0 + 72 67 2 0 + 79 74 2 0 + 89 84 1 0 +117 91 2 0 + 39 9 1 0 + 97 45 2 0 + 48 10 1 0 +109 49 1 0 + 21 16 2 0 + 76 23 1 0 +100 25 1 0 + 96 36 2 0 +110 51 2 0 +123 53 1 0 + 62 57 1 0 + 1129 1 0 + 4130 1 0 + 4131 1 0 + 5132 1 0 + 5133 1 0 + 6134 1 0 + 8135 1 0 + 11136 1 0 + 14137 1 6 + 18138 1 0 + 21139 1 0 + 23140 1 6 + 27141 1 6 + 28142 1 0 + 28143 1 0 + 29144 1 0 + 29145 1 0 + 32146 1 0 + 33147 1 0 + 35148 1 6 + 37149 1 0 + 39150 1 0 + 40151 1 0 + 40152 1 0 + 41153 1 0 + 41154 1 0 + 44155 1 0 + 47156 1 1 + 50157 1 0 + 54158 1 0 + 58159 1 0 + 60160 1 0 + 65161 1 0 + 68162 1 0 + 69163 1 0 + 70164 1 0 + 72165 1 0 + 75166 1 0 + 77167 1 0 + 82168 1 0 + 85169 1 0 + 86170 1 0 + 87171 1 0 + 89172 1 0 + 92173 1 0 + 94174 1 6 + 97175 1 0 +100176 1 0 +101177 1 0 +105178 1 0 +109179 1 0 +113180 1 0 +114181 1 0 +115182 1 0 +116183 1 0 +120184 1 0 +121185 1 0 +122186 1 0 +123187 1 0 +124188 1 0 +124189 1 0 +125190 1 0 +125191 1 0 +128192 1 0 +M END diff --git a/structures_3d/CRHIKPURIJFTJR-UHFFFAOYSA-N.xyz b/structures_3d/CRHIKPURIJFTJR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d12714c576e03a40a09542f6f0a471342565c676 --- /dev/null +++ b/structures_3d/CRHIKPURIJFTJR-UHFFFAOYSA-N.xyz @@ -0,0 +1,194 @@ +192 + +O -6.791102 -0.843867 -5.890996 +C -5.960704 -1.423363 -5.008034 +O -5.411963 -2.484791 -5.257512 +C -5.787374 -0.623761 -3.750312 +C -4.501232 0.207942 -3.820072 +C -3.904397 0.484333 -2.412073 +C -3.410949 -0.741996 -1.646333 +C -3.156383 -1.974544 -2.293682 +C -2.839907 -3.136008 -1.568478 +C -2.880071 -3.078656 -0.169759 +C -2.987555 -1.857829 0.478865 +C -3.181296 -0.686642 -0.258471 +O -2.918004 0.460298 0.435824 +C -3.936439 1.446613 0.443723 +O -3.698907 2.625634 -0.352278 +C -2.800878 2.541030 -1.379393 +C -2.870376 1.593291 -2.404601 +C -1.932560 1.692731 -3.434981 +C -0.971031 2.729957 -3.491786 +C -0.884973 3.632886 -2.435779 +C -1.830992 3.561078 -1.413130 +O -0.072413 4.720188 -2.483209 +C 1.358107 4.641188 -2.266290 +O 2.262810 3.862659 -3.082972 +C 2.139819 2.515995 -3.218284 +C 1.211765 1.953300 -4.082352 +C 0.017168 2.704919 -4.644470 +C 0.233538 4.072015 -5.335474 +C 0.236804 3.978417 -6.861748 +C 1.282434 3.036263 -7.383262 +O 1.067957 1.920607 -7.825353 +O 2.527929 3.540062 -7.313972 +C 1.237025 0.555119 -4.262720 +C 2.154470 -0.293116 -3.609374 +C 1.971137 -1.784503 -3.856395 +C 1.268171 -2.521146 -2.706672 +C 0.117321 -3.287691 -2.995900 +C -0.606095 -3.974982 -1.992914 +C -2.089955 -4.329752 -2.192000 +C -2.499066 -4.701304 -3.626599 +C -3.940243 -5.216885 -3.691529 +C -4.289418 -5.863715 -5.006899 +O -5.181948 -6.676052 -5.178916 +O -3.513597 -5.481644 -6.040855 +C -0.074257 -4.007445 -0.689924 +O -0.485797 -4.907935 0.244271 +C -1.635271 -4.682746 1.087116 +O -2.879116 -4.244143 0.524183 +C -1.378782 -4.149038 2.501048 +C -2.465779 -3.926619 3.372631 +C -2.265805 -3.551757 4.706659 +O -3.376809 -3.534572 5.516925 +C -3.815028 -2.321970 5.990969 +C -4.336537 -1.335654 5.153026 +C -4.962881 -0.220898 5.721698 +O -5.655521 0.706360 4.964811 +C -4.878169 1.496371 4.145855 +C -4.788288 1.118150 2.803818 +C -4.045233 1.883345 1.899746 +C -3.384488 3.028178 2.376254 +C -3.543244 3.467150 3.696981 +C -4.296619 2.690812 4.593073 +C -4.591578 3.173050 5.958749 +O -5.673683 3.112628 6.517083 +O -3.517350 3.695227 6.583466 +O -2.998118 4.651181 4.160483 +C -2.500863 5.547953 3.250695 +C -3.362399 6.369412 2.517947 +C -2.833324 7.319730 1.643454 +C -1.447795 7.452442 1.511750 +C -0.599536 6.616697 2.243490 +C -1.115751 5.682167 3.133629 +O 0.753894 6.812689 2.194070 +C 1.501333 6.062225 1.304951 +C 1.005412 5.549002 0.096995 +C 1.855443 4.937271 -0.846184 +C 3.228845 4.864721 -0.548784 +C 3.733497 5.378178 0.655554 +C 2.868830 5.964929 1.580629 +C 3.414405 6.507188 2.828020 +O 4.162780 7.451409 2.968679 +O 2.979877 5.786156 3.885451 +O 5.092869 5.453290 0.854029 +C 5.792248 4.280486 0.989574 +C 7.088157 4.270556 0.456284 +C 7.900657 3.147727 0.601893 +C 7.434586 2.040046 1.303791 +C 6.144626 2.060976 1.841124 +C 5.327720 3.182773 1.711177 +O 5.682524 1.008442 2.588557 +C 5.446917 -0.176110 1.928623 +C 4.836860 -0.192878 0.665091 +C 4.549035 -1.405029 0.020316 +C 3.756005 -1.442488 -1.283371 +O 2.406410 -1.419532 -0.855416 +C 1.624550 -2.414470 -1.360432 +C 1.014309 -3.203532 -0.379455 +O 4.134638 -0.348740 -2.141044 +C 3.118524 0.304961 -2.787085 +C 3.122385 1.705767 -2.629903 +C 4.862121 -2.605804 0.675425 +C 5.417651 -2.590812 1.958599 +O 5.616701 -3.798641 2.593400 +C 4.513162 -4.373890 3.191507 +C 3.457855 -3.652451 3.755520 +C 2.402207 -4.333239 4.359476 +O 1.393882 -3.581484 4.917302 +C 0.133749 -3.682477 4.365773 +C -0.082139 -4.032515 3.022541 +C -0.963950 -3.426641 5.197474 +C -0.722085 -3.131880 6.612235 +O -0.377161 -2.065865 7.081059 +O -0.929523 -4.233026 7.363807 +C 2.408264 -5.725319 4.446281 +C 3.464190 -6.445556 3.887349 +C 4.516214 -5.768274 3.264523 +C 5.732032 -1.379564 2.588573 +C 6.282007 -1.412128 3.954054 +O 7.141058 -2.163069 4.379222 +O 5.623334 -0.572624 4.770872 +C -5.055294 -0.089764 7.111949 +C -4.515908 -1.071360 7.942207 +C -3.916626 -2.194642 7.379169 +C 3.232662 -2.461564 -4.430357 +C 2.973432 -3.870001 -4.966047 +C 4.208184 -4.411889 -5.630771 +O 5.361131 -4.266169 -5.259059 +O 3.930034 -5.133372 -6.732885 +H -6.825190 -1.475091 -6.644284 +H -5.776251 -1.349104 -2.928803 +H -6.668193 -0.001450 -3.574970 +H -3.766637 -0.286932 -4.469043 +H -4.753846 1.160996 -4.301367 +H -4.781372 0.857303 -1.875700 +H -3.143942 -2.022997 -3.376790 +H -2.881577 -1.789793 1.555697 +H -4.924601 1.049635 0.173080 +H -1.925225 0.931553 -4.218004 +H -1.837188 4.306104 -0.631150 +H 1.605803 5.623794 -2.703118 +H -0.442105 2.070961 -5.417907 +H 1.167402 4.558427 -5.037489 +H -0.578750 4.761473 -5.078782 +H 0.396497 4.968566 -7.311541 +H -0.744890 3.643603 -7.221643 +H 3.100898 2.805410 -7.607955 +H 0.476217 0.107671 -4.900692 +H 1.264347 -1.848003 -4.695428 +H -0.274651 -3.271340 -4.012230 +H -2.290283 -5.236638 -1.604047 +H -2.380561 -3.868592 -4.325867 +H -1.824953 -5.492809 -3.988711 +H -4.072907 -5.992297 -2.927195 +H -4.662534 -4.416533 -3.496121 +H -3.878088 -5.995819 -6.797041 +H -1.882683 -5.727629 1.324332 +H -3.484879 -4.096321 3.023922 +H -4.336335 -1.478124 4.078141 +H -5.297725 0.218278 2.463418 +H -2.761175 3.586972 1.686971 +H -3.847910 3.982795 7.458693 +H -4.439344 6.284015 2.639119 +H -3.498415 7.982443 1.089623 +H -1.032014 8.216400 0.860083 +H -0.453801 5.071914 3.740213 +H -0.040640 5.700606 -0.156746 +H 3.930707 4.492056 -1.289095 +H 3.402129 6.218494 4.656681 +H 7.465896 5.147411 -0.060427 +H 8.916795 3.153712 0.207962 +H 8.071731 1.171919 1.441636 +H 4.336730 3.178892 2.164748 +H 4.538049 0.735882 0.190637 +H 4.029215 -2.384343 -1.770918 +H 1.379588 -3.138429 0.638666 +H 3.898418 2.160822 -2.020060 +H 4.618169 -3.566793 0.216468 +H 3.437529 -2.569564 3.752110 +H 0.764017 -4.271059 2.387764 +H -0.719264 -3.938305 8.273504 +H 1.600772 -6.249069 4.952540 +H 3.478580 -7.530094 3.951852 +H 5.350973 -6.331154 2.848878 +H 5.992950 -0.739353 5.659585 +H -5.590473 0.746396 7.546927 +H -4.604472 -0.978290 9.020283 +H -3.555055 -2.988977 8.024156 +H 3.627744 -1.839819 -5.246187 +H 4.047661 -2.512251 -3.709828 +H 2.702817 -4.559015 -4.157498 +H 2.152927 -3.852216 -5.692760 +H 4.810243 -5.410644 -7.063100 diff --git a/structures_3d/CRZQGDNQQAALAY-UHFFFAOYSA-N.pdb b/structures_3d/CRZQGDNQQAALAY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3f53e2cf2029215dddc5e5e30ea0195bd4aade8b --- /dev/null +++ b/structures_3d/CRZQGDNQQAALAY-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 3.434 0.620 -0.585 1.00 0.00 C +HETATM 2 O1 UNL 1 2.341 -0.274 -0.372 1.00 0.00 O +HETATM 3 C2 UNL 1 1.741 -0.133 0.844 1.00 0.00 C +HETATM 4 O2 UNL 1 2.087 0.657 1.714 1.00 0.00 O +HETATM 5 C3 UNL 1 0.574 -1.080 0.974 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.693 -0.529 0.373 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.102 -0.918 -0.910 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.268 -0.392 -1.469 1.00 0.00 C +HETATM 9 C7 UNL 1 -3.031 0.530 -0.755 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.629 0.929 0.518 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.464 0.405 1.080 1.00 0.00 C +HETATM 12 H1 UNL 1 3.833 0.434 -1.586 1.00 0.00 H +HETATM 13 H2 UNL 1 4.229 0.434 0.144 1.00 0.00 H +HETATM 14 H3 UNL 1 3.095 1.659 -0.535 1.00 0.00 H +HETATM 15 H4 UNL 1 0.841 -2.043 0.521 1.00 0.00 H +HETATM 16 H5 UNL 1 0.422 -1.297 2.038 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.514 -1.630 -1.484 1.00 0.00 H +HETATM 18 H7 UNL 1 -2.579 -0.699 -2.464 1.00 0.00 H +HETATM 19 H8 UNL 1 -3.938 0.940 -1.192 1.00 0.00 H +HETATM 20 H9 UNL 1 -3.220 1.652 1.074 1.00 0.00 H +HETATM 21 H10 UNL 1 -1.158 0.733 2.072 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 15 16 +CONECT 6 7 7 11 +CONECT 7 8 17 +CONECT 8 9 9 18 +CONECT 9 10 19 +CONECT 10 11 11 20 +CONECT 11 21 +END diff --git a/structures_3d/CRZQGDNQQAALAY-UHFFFAOYSA-N.sdf b/structures_3d/CRZQGDNQQAALAY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..18f73ab0dfc1a2dd892ac70af8eb19e64cc26b4e --- /dev/null +++ b/structures_3d/CRZQGDNQQAALAY-UHFFFAOYSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 3.4341 0.6198 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3414 -0.2740 -0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7405 -0.1326 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0872 0.6573 1.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5736 -1.0803 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6932 -0.5291 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1022 -0.9175 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2679 -0.3916 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0313 0.5299 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6287 0.9292 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4638 0.4046 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8331 0.4345 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2287 0.4340 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0954 1.6594 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8405 -2.0434 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4217 -1.2968 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5140 -1.6300 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5792 -0.6989 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9379 0.9401 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2203 1.6525 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1578 0.7330 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 6 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 5 15 1 0 + 5 16 1 0 + 7 17 1 0 + 8 18 1 0 + 9 19 1 0 + 10 20 1 0 + 11 21 1 0 +M END diff --git a/structures_3d/CRZQGDNQQAALAY-UHFFFAOYSA-N.xyz b/structures_3d/CRZQGDNQQAALAY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1ef8f4cceffba5dcb45960c248e5a6fcfae56f27 --- /dev/null +++ b/structures_3d/CRZQGDNQQAALAY-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C 3.434111 0.619758 -0.585042 +O 2.341359 -0.273950 -0.372084 +C 1.740532 -0.132630 0.843991 +O 2.087196 0.657282 1.713686 +C 0.573594 -1.080310 0.973533 +C -0.693193 -0.529114 0.373033 +C -1.102169 -0.917508 -0.909855 +C -2.267867 -0.391582 -1.468998 +C -3.031271 0.529943 -0.754693 +C -2.628719 0.929198 0.518272 +C -1.463820 0.404634 1.079730 +H 3.833103 0.434491 -1.586156 +H 4.228736 0.433960 0.144299 +H 3.095427 1.659363 -0.534561 +H 0.840548 -2.043441 0.521272 +H 0.421733 -1.296773 2.038334 +H -0.514022 -1.630010 -1.484352 +H -2.579226 -0.698868 -2.463988 +H -3.937934 0.940095 -1.191530 +H -3.220301 1.652462 1.073580 +H -1.157819 0.732998 2.071530 diff --git a/structures_3d/CSCPPACGZOOCGX-UHFFFAOYSA-N.pdb b/structures_3d/CSCPPACGZOOCGX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..585f4a1a84c805543a0f9fc2edea3cc82a8efecd --- /dev/null +++ b/structures_3d/CSCPPACGZOOCGX-UHFFFAOYSA-N.pdb @@ -0,0 +1,14 @@ +HETATM 1 C1 UNL 1 -1.266 0.242 0.092 1.00 0.00 C +HETATM 2 C2 UNL 1 0.068 0.155 -0.598 1.00 0.00 C +HETATM 3 O1 UNL 1 0.204 0.463 -1.781 1.00 0.00 O +HETATM 4 C3 UNL 1 1.229 -0.326 0.231 1.00 0.00 C +HETATM 5 H1 UNL 1 -2.022 0.601 -0.611 1.00 0.00 H +HETATM 6 H2 UNL 1 -1.201 0.941 0.930 1.00 0.00 H +HETATM 7 H3 UNL 1 -1.558 -0.749 0.450 1.00 0.00 H +HETATM 8 H4 UNL 1 1.026 -1.336 0.593 1.00 0.00 H +HETATM 9 H5 UNL 1 2.136 -0.344 -0.380 1.00 0.00 H +HETATM 10 H6 UNL 1 1.384 0.353 1.073 1.00 0.00 H +CONECT 1 2 5 6 7 +CONECT 2 3 3 4 +CONECT 4 8 9 10 +END diff --git a/structures_3d/CSCPPACGZOOCGX-UHFFFAOYSA-N.sdf b/structures_3d/CSCPPACGZOOCGX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..625c7d5640ceaa350234a1734f67fc3784cc5c79 --- /dev/null +++ b/structures_3d/CSCPPACGZOOCGX-UHFFFAOYSA-N.sdf @@ -0,0 +1,24 @@ + + RDKit 3D + + 10 9 0 0 0 0 0 0 0 0999 V2000 + -1.2660 0.2415 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0685 0.1553 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2041 0.4627 -1.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2289 -0.3255 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0222 0.6012 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2009 0.9408 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5583 -0.7490 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0264 -1.3364 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1358 -0.3438 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3838 0.3533 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 1 5 1 0 + 1 6 1 0 + 1 7 1 0 + 4 8 1 0 + 4 9 1 0 + 4 10 1 0 +M END diff --git a/structures_3d/CSCPPACGZOOCGX-UHFFFAOYSA-N.xyz b/structures_3d/CSCPPACGZOOCGX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0352b7e7d81ba18e94495a6361f5cf92a62d6be6 --- /dev/null +++ b/structures_3d/CSCPPACGZOOCGX-UHFFFAOYSA-N.xyz @@ -0,0 +1,12 @@ +10 + +C -1.265992 0.241506 0.092371 +C 0.068495 0.155258 -0.597576 +O 0.204122 0.462684 -1.780855 +C 1.228925 -0.325526 0.231017 +H -2.022220 0.601195 -0.610859 +H -1.200942 0.940754 0.929593 +H -1.558302 -0.748971 0.449621 +H 1.026390 -1.336406 0.593257 +H 2.135769 -0.343814 -0.379795 +H 1.383755 0.353319 1.073226 diff --git a/structures_3d/CSHWQDPOILHKBI-UHFFFAOYSA-N.pdb b/structures_3d/CSHWQDPOILHKBI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9cc47f3c8fb9e6f738770c5eff0f31a738ef21f7 --- /dev/null +++ b/structures_3d/CSHWQDPOILHKBI-UHFFFAOYSA-N.pdb @@ -0,0 +1,53 @@ +HETATM 1 C1 UNL 1 2.264 -3.002 -0.068 1.00 0.00 C +HETATM 2 C2 UNL 1 3.194 -1.980 0.017 1.00 0.00 C +HETATM 3 C3 UNL 1 2.773 -0.650 0.069 1.00 0.00 C +HETATM 4 C4 UNL 1 1.381 -0.324 0.034 1.00 0.00 C +HETATM 5 C5 UNL 1 0.418 -1.363 -0.053 1.00 0.00 C +HETATM 6 C6 UNL 1 0.905 -2.696 -0.102 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.977 -1.036 -0.088 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.002 -2.014 -0.175 1.00 0.00 C +HETATM 9 C9 UNL 1 -3.356 -1.684 -0.208 1.00 0.00 C +HETATM 10 C10 UNL 1 -3.738 -0.356 -0.155 1.00 0.00 C +HETATM 11 C11 UNL 1 -2.773 0.650 -0.069 1.00 0.00 C +HETATM 12 C12 UNL 1 -1.381 0.324 -0.034 1.00 0.00 C +HETATM 13 C13 UNL 1 -0.418 1.363 0.053 1.00 0.00 C +HETATM 14 C14 UNL 1 -0.905 2.695 0.102 1.00 0.00 C +HETATM 15 C15 UNL 1 -2.264 3.002 0.068 1.00 0.00 C +HETATM 16 C16 UNL 1 -3.194 1.980 -0.017 1.00 0.00 C +HETATM 17 C17 UNL 1 0.977 1.036 0.088 1.00 0.00 C +HETATM 18 C18 UNL 1 2.002 2.014 0.175 1.00 0.00 C +HETATM 19 C19 UNL 1 3.356 1.684 0.208 1.00 0.00 C +HETATM 20 C20 UNL 1 3.738 0.356 0.155 1.00 0.00 C +HETATM 21 H1 UNL 1 2.591 -4.037 -0.108 1.00 0.00 H +HETATM 22 H2 UNL 1 4.251 -2.233 0.043 1.00 0.00 H +HETATM 23 H3 UNL 1 0.227 -3.540 -0.170 1.00 0.00 H +HETATM 24 H4 UNL 1 -1.767 -3.073 -0.219 1.00 0.00 H +HETATM 25 H5 UNL 1 -4.106 -2.468 -0.274 1.00 0.00 H +HETATM 26 H6 UNL 1 -4.798 -0.112 -0.181 1.00 0.00 H +HETATM 27 H7 UNL 1 -0.227 3.540 0.170 1.00 0.00 H +HETATM 28 H8 UNL 1 -2.591 4.037 0.108 1.00 0.00 H +HETATM 29 H9 UNL 1 -4.251 2.233 -0.043 1.00 0.00 H +HETATM 30 H10 UNL 1 1.767 3.073 0.219 1.00 0.00 H +HETATM 31 H11 UNL 1 4.106 2.468 0.274 1.00 0.00 H +HETATM 32 H12 UNL 1 4.798 0.112 0.181 1.00 0.00 H +CONECT 1 2 2 6 21 +CONECT 2 3 22 +CONECT 3 4 4 20 +CONECT 4 5 17 +CONECT 5 6 6 7 +CONECT 6 23 +CONECT 7 8 8 12 +CONECT 8 9 24 +CONECT 9 10 10 25 +CONECT 10 11 26 +CONECT 11 12 16 16 +CONECT 12 13 13 +CONECT 13 14 17 +CONECT 14 15 15 27 +CONECT 15 16 28 +CONECT 16 29 +CONECT 17 18 18 +CONECT 18 19 30 +CONECT 19 20 20 31 +CONECT 20 32 +END diff --git a/structures_3d/CSHWQDPOILHKBI-UHFFFAOYSA-N.sdf b/structures_3d/CSHWQDPOILHKBI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..88eca879fe21468b7a2fb02fe4cd93787d6cdd36 --- /dev/null +++ b/structures_3d/CSHWQDPOILHKBI-UHFFFAOYSA-N.sdf @@ -0,0 +1,73 @@ + + RDKit 3D + + 32 36 0 0 0 0 0 0 0 0999 V2000 + 2.2641 -3.0017 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1936 -1.9804 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7732 -0.6500 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3814 -0.3238 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4179 -1.3634 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9053 -2.6955 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9769 -1.0365 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0023 -2.0140 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3557 -1.6845 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7378 -0.3557 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7732 0.6500 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3814 0.3238 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4179 1.3634 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9053 2.6955 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2641 3.0017 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1936 1.9804 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9769 1.0365 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0023 2.0140 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3557 1.6845 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7378 0.3557 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5909 -4.0373 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2511 -2.2334 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2265 -3.5404 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7670 -3.0731 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1061 -2.4675 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7975 -0.1125 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2265 3.5403 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5909 4.0373 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2511 2.2334 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7670 3.0731 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1061 2.4675 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7975 0.1125 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 6 1 1 0 + 20 3 1 0 + 17 4 1 0 + 12 7 1 0 + 16 11 2 0 + 1 21 1 0 + 2 22 1 0 + 6 23 1 0 + 8 24 1 0 + 9 25 1 0 + 10 26 1 0 + 14 27 1 0 + 15 28 1 0 + 16 29 1 0 + 18 30 1 0 + 19 31 1 0 + 20 32 1 0 +M END diff --git a/structures_3d/CSHWQDPOILHKBI-UHFFFAOYSA-N.xyz b/structures_3d/CSHWQDPOILHKBI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ddc4a38f231286d803136324b810c9d3732edb51 --- /dev/null +++ b/structures_3d/CSHWQDPOILHKBI-UHFFFAOYSA-N.xyz @@ -0,0 +1,34 @@ +32 + +C 2.264086 -3.001729 -0.068153 +C 3.193630 -1.980437 0.017269 +C 2.773234 -0.650029 0.068803 +C 1.381415 -0.323798 0.034267 +C 0.417932 -1.363427 -0.053298 +C 0.905303 -2.695502 -0.102484 +C -0.976946 -1.036475 -0.087903 +C -2.002295 -2.013976 -0.174611 +C -3.355658 -1.684483 -0.207589 +C -3.737810 -0.355742 -0.154709 +C -2.773235 0.650036 -0.068811 +C -1.381419 0.323794 -0.034282 +C -0.417937 1.363419 0.053303 +C -0.905307 2.695497 0.102470 +C -2.264088 3.001736 0.068152 +C -3.193636 1.980446 -0.017252 +C 0.976941 1.036465 0.087914 +C 2.002293 2.013964 0.174620 +C 3.355662 1.684486 0.207580 +C 3.737814 0.355747 0.154715 +H 2.590902 -4.037264 -0.108288 +H 4.251090 -2.233405 0.043234 +H 0.226525 -3.540366 -0.169831 +H -1.767018 -3.073089 -0.219296 +H -4.106073 -2.467526 -0.274441 +H -4.797531 -0.112478 -0.181267 +H -0.226517 3.540349 0.169834 +H -2.590882 4.037279 0.108287 +H -4.251096 2.233418 -0.043240 +H 1.767025 3.073078 0.219292 +H 4.106062 2.467545 0.274446 +H 4.797532 0.112466 0.181267 diff --git a/structures_3d/CSJZKSXYLTYFPU-UHFFFAOYSA-N.pdb b/structures_3d/CSJZKSXYLTYFPU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..606d25d0fe1a03c70f9c73702c6500e21e7bced0 --- /dev/null +++ b/structures_3d/CSJZKSXYLTYFPU-UHFFFAOYSA-N.pdb @@ -0,0 +1,51 @@ +HETATM 1 C1 UNL 1 -3.760 0.735 -0.782 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.912 -0.442 -0.252 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.354 -0.777 1.189 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.241 -1.672 -1.129 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.424 -0.052 -0.259 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.978 1.051 0.492 1.00 0.00 C +HETATM 7 C7 UNL 1 0.368 1.430 0.512 1.00 0.00 C +HETATM 8 C8 UNL 1 1.316 0.716 -0.224 1.00 0.00 C +HETATM 9 C9 UNL 1 0.891 -0.382 -0.975 1.00 0.00 C +HETATM 10 C10 UNL 1 -0.457 -0.759 -0.992 1.00 0.00 C +HETATM 11 C11 UNL 1 2.772 1.114 -0.195 1.00 0.00 C +HETATM 12 C12 UNL 1 3.492 0.710 1.102 1.00 0.00 C +HETATM 13 C13 UNL 1 3.616 -0.814 1.191 1.00 0.00 C +HETATM 14 O1 UNL 1 2.982 -1.561 1.918 1.00 0.00 O +HETATM 15 O2 UNL 1 4.540 -1.320 0.339 1.00 0.00 O +HETATM 16 N1 UNL 1 4.848 1.314 1.169 1.00 0.00 N +HETATM 17 H1 UNL 1 -4.823 0.470 -0.820 1.00 0.00 H +HETATM 18 H2 UNL 1 -3.674 1.625 -0.150 1.00 0.00 H +HETATM 19 H3 UNL 1 -3.450 1.019 -1.795 1.00 0.00 H +HETATM 20 H4 UNL 1 -2.749 -1.591 1.607 1.00 0.00 H +HETATM 21 H5 UNL 1 -3.259 0.082 1.862 1.00 0.00 H +HETATM 22 H6 UNL 1 -4.403 -1.092 1.218 1.00 0.00 H +HETATM 23 H7 UNL 1 -4.311 -1.908 -1.092 1.00 0.00 H +HETATM 24 H8 UNL 1 -2.702 -2.564 -0.789 1.00 0.00 H +HETATM 25 H9 UNL 1 -2.985 -1.498 -2.180 1.00 0.00 H +HETATM 26 H10 UNL 1 -1.680 1.636 1.083 1.00 0.00 H +HETATM 27 H11 UNL 1 0.665 2.289 1.110 1.00 0.00 H +HETATM 28 H12 UNL 1 1.605 -0.963 -1.557 1.00 0.00 H +HETATM 29 H13 UNL 1 -0.724 -1.624 -1.594 1.00 0.00 H +HETATM 30 H14 UNL 1 3.285 0.689 -1.068 1.00 0.00 H +HETATM 31 H15 UNL 1 2.821 2.204 -0.326 1.00 0.00 H +HETATM 32 H16 UNL 1 2.937 1.051 1.984 1.00 0.00 H +HETATM 33 H17 UNL 1 4.527 -2.278 0.547 1.00 0.00 H +HETATM 34 H18 UNL 1 4.796 2.300 0.920 1.00 0.00 H +HETATM 35 H19 UNL 1 5.425 0.864 0.454 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 4 5 +CONECT 3 20 21 22 +CONECT 4 23 24 25 +CONECT 5 6 10 10 +CONECT 6 7 7 26 +CONECT 7 8 27 +CONECT 8 9 9 11 +CONECT 9 10 28 +CONECT 10 29 +CONECT 11 12 30 31 +CONECT 12 13 16 32 +CONECT 13 14 14 15 +CONECT 15 33 +CONECT 16 34 35 +END diff --git a/structures_3d/CSJZKSXYLTYFPU-UHFFFAOYSA-N.sdf b/structures_3d/CSJZKSXYLTYFPU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e2e2878e88a35a8caf27d702f91fd046f85f4f21 --- /dev/null +++ b/structures_3d/CSJZKSXYLTYFPU-UHFFFAOYSA-N.sdf @@ -0,0 +1,75 @@ + + RDKit 3D + + 35 35 0 0 0 0 0 0 0 0999 V2000 + -3.7597 0.7349 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9120 -0.4419 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3535 -0.7774 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2405 -1.6718 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4236 -0.0524 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9780 1.0512 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3681 1.4302 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3163 0.7157 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8912 -0.3824 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4573 -0.7591 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7720 1.1141 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4915 0.7098 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6157 -0.8140 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9817 -1.5614 1.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5405 -1.3203 0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8480 1.3142 1.1686 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8229 0.4705 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6742 1.6254 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4500 1.0193 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7495 -1.5914 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2587 0.0815 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4033 -1.0923 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3108 -1.9085 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7021 -2.5645 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9852 -1.4976 -2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6801 1.6360 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6646 2.2893 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6046 -0.9631 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7239 -1.6238 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2852 0.6893 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8210 2.2038 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9374 1.0511 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5269 -2.2784 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7956 2.3001 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4251 0.8639 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 8 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 12 16 1 0 + 10 5 2 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 3 20 1 0 + 3 21 1 0 + 3 22 1 0 + 4 23 1 0 + 4 24 1 0 + 4 25 1 0 + 6 26 1 0 + 7 27 1 0 + 9 28 1 0 + 10 29 1 0 + 11 30 1 0 + 11 31 1 0 + 12 32 1 0 + 15 33 1 0 + 16 34 1 0 + 16 35 1 0 +M END diff --git a/structures_3d/CSJZKSXYLTYFPU-UHFFFAOYSA-N.xyz b/structures_3d/CSJZKSXYLTYFPU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c4486c885a7cd2db2f6ef1f98d4c7e806cf62411 --- /dev/null +++ b/structures_3d/CSJZKSXYLTYFPU-UHFFFAOYSA-N.xyz @@ -0,0 +1,37 @@ +35 + +C -3.759665 0.734868 -0.782098 +C -2.912048 -0.441907 -0.252124 +C -3.353529 -0.777427 1.188877 +C -3.240537 -1.671813 -1.128503 +C -1.423642 -0.052352 -0.259446 +C -0.977957 1.051201 0.492355 +C 0.368094 1.430236 0.511779 +C 1.316269 0.715701 -0.223646 +C 0.891194 -0.382361 -0.975460 +C -0.457318 -0.759119 -0.992321 +C 2.772026 1.114129 -0.194992 +C 3.491518 0.709797 1.102299 +C 3.615706 -0.814001 1.190733 +O 2.981731 -1.561399 1.917860 +O 4.540454 -1.320319 0.339193 +N 4.847957 1.314157 1.168604 +H -4.822939 0.470461 -0.820329 +H -3.674175 1.625393 -0.149829 +H -3.450010 1.019329 -1.794762 +H -2.749493 -1.591424 1.607025 +H -3.258714 0.081549 1.862158 +H -4.403253 -1.092341 1.217501 +H -4.310753 -1.908473 -1.091955 +H -2.702119 -2.564483 -0.789360 +H -2.985214 -1.497591 -2.180282 +H -1.680076 1.635995 1.082910 +H 0.664574 2.289301 1.109636 +H 1.604566 -0.963096 -1.556518 +H -0.723866 -1.623846 -1.593591 +H 3.285202 0.689304 -1.068196 +H 2.821029 2.203808 -0.326387 +H 2.937359 1.051094 1.983797 +H 4.526908 -2.278390 0.546781 +H 4.795604 2.300129 0.920495 +H 5.425115 0.863891 0.453892 diff --git a/structures_3d/CTENFNNZBMHDDG-UHFFFAOYSA-N.pdb b/structures_3d/CTENFNNZBMHDDG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8085f226e4ee492b42ceb06047300693e52caf6a --- /dev/null +++ b/structures_3d/CTENFNNZBMHDDG-UHFFFAOYSA-N.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 -0.393 0.458 -1.526 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.653 0.998 -1.371 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.366 0.765 -0.223 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.814 -0.017 0.783 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.537 -0.569 0.635 1.00 0.00 C +HETATM 6 C6 UNL 1 0.171 -0.318 -0.543 1.00 0.00 C +HETATM 7 C7 UNL 1 1.492 -0.874 -0.725 1.00 0.00 C +HETATM 8 C8 UNL 1 2.648 -0.078 -0.272 1.00 0.00 C +HETATM 9 N1 UNL 1 2.572 0.190 1.159 1.00 0.00 N +HETATM 10 O1 UNL 1 -2.547 -0.258 1.964 1.00 0.00 O +HETATM 11 O2 UNL 1 -3.637 1.277 -0.004 1.00 0.00 O +HETATM 12 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 13 H1 UNL 1 0.133 0.661 -2.433 1.00 0.00 H +HETATM 14 H2 UNL 1 -2.090 1.615 -2.163 1.00 0.00 H +HETATM 15 H3 UNL 1 -0.105 -1.183 1.426 1.00 0.00 H +HETATM 16 H4 UNL 1 1.611 -1.126 -1.804 1.00 0.00 H +HETATM 17 H5 UNL 1 1.528 -1.860 -0.213 1.00 0.00 H +HETATM 18 H6 UNL 1 2.830 0.869 -0.768 1.00 0.00 H +HETATM 19 H7 UNL 1 3.572 -0.679 -0.409 1.00 0.00 H +HETATM 20 H8 UNL 1 3.254 0.910 1.470 1.00 0.00 H +HETATM 21 H9 UNL 1 2.856 -0.700 1.654 1.00 0.00 H +HETATM 22 H10 UNL 1 -3.154 -1.089 1.902 1.00 0.00 H +HETATM 23 H11 UNL 1 -4.373 1.008 -0.638 1.00 0.00 H +HETATM 24 H12 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 11 +CONECT 4 5 10 +CONECT 5 6 6 15 +CONECT 6 7 +CONECT 7 8 16 17 +CONECT 8 9 18 19 +CONECT 9 20 21 +CONECT 10 22 +CONECT 11 23 +CONECT 12 24 +END diff --git a/structures_3d/CTENFNNZBMHDDG-UHFFFAOYSA-N.sdf b/structures_3d/CTENFNNZBMHDDG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..508eb4755d8d3b2992df99abd6a6cad377b9fbbd --- /dev/null +++ b/structures_3d/CTENFNNZBMHDDG-UHFFFAOYSA-N.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 24 23 0 0 0 0 0 0 0 0999 V2000 + -0.3926 0.4585 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6533 0.9981 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3660 0.7647 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8141 -0.0173 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5369 -0.5690 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1711 -0.3181 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4919 -0.8739 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6484 -0.0783 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5716 0.1901 1.1586 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5466 -0.2582 1.9641 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6367 1.2773 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1329 0.6615 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0897 1.6149 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1052 -1.1834 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6107 -1.1263 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5285 -1.8599 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8301 0.8686 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5723 -0.6789 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2537 0.9103 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8563 -0.6996 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1538 -1.0893 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3726 1.0081 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 4 10 1 0 + 3 11 1 0 + 6 1 1 0 + 1 13 1 0 + 2 14 1 0 + 5 15 1 0 + 7 16 1 0 + 7 17 1 0 + 8 18 1 0 + 8 19 1 0 + 9 20 1 0 + 9 21 1 0 + 10 22 1 0 + 11 23 1 0 + 12 24 1 0 +M END diff --git a/structures_3d/CTENFNNZBMHDDG-UHFFFAOYSA-N.xyz b/structures_3d/CTENFNNZBMHDDG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6271b3d3f107e78ad7269be2c35fea0b31fd2c63 --- /dev/null +++ b/structures_3d/CTENFNNZBMHDDG-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -0.392558 0.458468 -1.526495 +C -1.653318 0.998099 -1.370586 +C -2.365997 0.764706 -0.223027 +C -1.814057 -0.017292 0.782554 +C -0.536914 -0.569021 0.634624 +C 0.171076 -0.318051 -0.542989 +C 1.491888 -0.873878 -0.724907 +C 2.648358 -0.078317 -0.272215 +N 2.571640 0.190112 1.158605 +O -2.546637 -0.258179 1.964102 +O -3.636697 1.277332 -0.004368 +Cl 0.682826 0.000000 0.000000 +H 0.132903 0.661497 -2.433478 +H -2.089651 1.614867 -2.162705 +H -0.105167 -1.183379 1.426446 +H 1.610670 -1.126331 -1.804208 +H 1.528484 -1.859867 -0.212723 +H 2.830104 0.868552 -0.768445 +H 3.572324 -0.678852 -0.408803 +H 3.253691 0.910308 1.469841 +H 2.856279 -0.699632 1.653792 +H -3.153771 -1.089269 1.902437 +H -4.372647 1.008127 -0.638138 +H -0.682826 0.000000 0.000000 diff --git a/structures_3d/CTSOGRBYIPPESA-UHFFFAOYSA-N.pdb b/structures_3d/CTSOGRBYIPPESA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ea8adbfe17f4d02ca4ba603153586dbb171708b4 --- /dev/null +++ b/structures_3d/CTSOGRBYIPPESA-UHFFFAOYSA-N.pdb @@ -0,0 +1,118 @@ +HETATM 1 O1 UNL 1 1.980 -0.951 0.314 1.00 0.00 O +HETATM 2 C1 UNL 1 2.536 -0.435 -0.640 1.00 0.00 C +HETATM 3 O2 UNL 1 3.542 0.471 -0.615 1.00 0.00 O +HETATM 4 C2 UNL 1 3.959 0.882 0.693 1.00 0.00 C +HETATM 5 C3 UNL 1 5.006 -0.050 1.249 1.00 0.00 C +HETATM 6 C4 UNL 1 6.154 -0.360 0.506 1.00 0.00 C +HETATM 7 C5 UNL 1 7.140 -1.191 1.039 1.00 0.00 C +HETATM 8 C6 UNL 1 6.994 -1.710 2.326 1.00 0.00 C +HETATM 9 C7 UNL 1 5.856 -1.412 3.075 1.00 0.00 C +HETATM 10 C8 UNL 1 4.866 -0.585 2.540 1.00 0.00 C +HETATM 11 C9 UNL 1 2.185 -0.695 -2.056 1.00 0.00 C +HETATM 12 C10 UNL 1 3.212 -0.988 -2.967 1.00 0.00 C +HETATM 13 C11 UNL 1 2.912 -1.251 -4.305 1.00 0.00 C +HETATM 14 C12 UNL 1 1.588 -1.223 -4.740 1.00 0.00 C +HETATM 15 C13 UNL 1 0.560 -0.932 -3.841 1.00 0.00 C +HETATM 16 C14 UNL 1 0.846 -0.668 -2.490 1.00 0.00 C +HETATM 17 C15 UNL 1 -0.288 -0.331 -1.584 1.00 0.00 C +HETATM 18 C16 UNL 1 -0.751 1.064 -1.387 1.00 0.00 C +HETATM 19 C17 UNL 1 -0.148 2.155 -2.027 1.00 0.00 C +HETATM 20 C18 UNL 1 -0.596 3.462 -1.797 1.00 0.00 C +HETATM 21 C19 UNL 1 -1.665 3.726 -0.932 1.00 0.00 C +HETATM 22 N1 UNL 1 -2.143 5.022 -0.660 1.00 0.00 N +HETATM 23 C20 UNL 1 -1.175 6.125 -0.808 1.00 0.00 C +HETATM 24 C21 UNL 1 -1.567 7.328 0.039 1.00 0.00 C +HETATM 25 C22 UNL 1 -3.495 5.262 -1.211 1.00 0.00 C +HETATM 26 C23 UNL 1 -4.492 5.500 -0.088 1.00 0.00 C +HETATM 27 C24 UNL 1 -2.274 2.626 -0.310 1.00 0.00 C +HETATM 28 C25 UNL 1 -1.816 1.321 -0.529 1.00 0.00 C +HETATM 29 O3 UNL 1 -2.464 0.325 0.154 1.00 0.00 O +HETATM 30 C26 UNL 1 -0.905 -1.306 -0.863 1.00 0.00 C +HETATM 31 C27 UNL 1 -0.521 -2.714 -0.962 1.00 0.00 C +HETATM 32 C28 UNL 1 -1.015 -3.650 -0.141 1.00 0.00 C +HETATM 33 C29 UNL 1 -1.980 -0.973 0.075 1.00 0.00 C +HETATM 34 C30 UNL 1 -2.512 -1.894 0.894 1.00 0.00 C +HETATM 35 C31 UNL 1 -2.027 -3.312 0.914 1.00 0.00 C +HETATM 36 N2 UNL 1 -2.458 -4.194 1.778 1.00 0.00 N1+ +HETATM 37 C32 UNL 1 -1.890 -5.591 1.886 1.00 0.00 C +HETATM 38 C33 UNL 1 -2.618 -6.527 0.935 1.00 0.00 C +HETATM 39 C34 UNL 1 -3.560 -3.915 2.775 1.00 0.00 C +HETATM 40 C35 UNL 1 -2.974 -3.338 4.051 1.00 0.00 C +HETATM 41 H1 UNL 1 3.096 0.990 1.365 1.00 0.00 H +HETATM 42 H2 UNL 1 4.397 1.883 0.595 1.00 0.00 H +HETATM 43 H3 UNL 1 6.289 0.056 -0.492 1.00 0.00 H +HETATM 44 H4 UNL 1 8.033 -1.416 0.462 1.00 0.00 H +HETATM 45 H5 UNL 1 7.770 -2.344 2.749 1.00 0.00 H +HETATM 46 H6 UNL 1 5.750 -1.808 4.084 1.00 0.00 H +HETATM 47 H7 UNL 1 3.988 -0.357 3.140 1.00 0.00 H +HETATM 48 H8 UNL 1 4.250 -1.012 -2.640 1.00 0.00 H +HETATM 49 H9 UNL 1 3.712 -1.473 -5.009 1.00 0.00 H +HETATM 50 H10 UNL 1 1.358 -1.420 -5.785 1.00 0.00 H +HETATM 51 H11 UNL 1 -0.467 -0.898 -4.201 1.00 0.00 H +HETATM 52 H12 UNL 1 0.685 2.020 -2.712 1.00 0.00 H +HETATM 53 H13 UNL 1 -0.097 4.269 -2.329 1.00 0.00 H +HETATM 54 H14 UNL 1 -1.082 6.425 -1.859 1.00 0.00 H +HETATM 55 H15 UNL 1 -0.185 5.806 -0.459 1.00 0.00 H +HETATM 56 H16 UNL 1 -0.780 8.088 -0.006 1.00 0.00 H +HETATM 57 H17 UNL 1 -1.710 7.041 1.086 1.00 0.00 H +HETATM 58 H18 UNL 1 -2.492 7.788 -0.320 1.00 0.00 H +HETATM 59 H19 UNL 1 -3.845 4.420 -1.823 1.00 0.00 H +HETATM 60 H20 UNL 1 -3.486 6.131 -1.879 1.00 0.00 H +HETATM 61 H21 UNL 1 -4.574 4.628 0.567 1.00 0.00 H +HETATM 62 H22 UNL 1 -4.203 6.350 0.535 1.00 0.00 H +HETATM 63 H23 UNL 1 -5.482 5.712 -0.501 1.00 0.00 H +HETATM 64 H24 UNL 1 -3.091 2.792 0.384 1.00 0.00 H +HETATM 65 H25 UNL 1 0.208 -3.019 -1.710 1.00 0.00 H +HETATM 66 H26 UNL 1 -0.666 -4.667 -0.272 1.00 0.00 H +HETATM 67 H27 UNL 1 -3.284 -1.564 1.576 1.00 0.00 H +HETATM 68 H28 UNL 1 -2.016 -5.927 2.923 1.00 0.00 H +HETATM 69 H29 UNL 1 -0.812 -5.556 1.701 1.00 0.00 H +HETATM 70 H30 UNL 1 -2.221 -7.542 1.034 1.00 0.00 H +HETATM 71 H31 UNL 1 -2.504 -6.222 -0.111 1.00 0.00 H +HETATM 72 H32 UNL 1 -3.692 -6.562 1.150 1.00 0.00 H +HETATM 73 H33 UNL 1 -4.306 -3.254 2.319 1.00 0.00 H +HETATM 74 H34 UNL 1 -4.070 -4.863 2.982 1.00 0.00 H +HETATM 75 H35 UNL 1 -3.768 -3.172 4.785 1.00 0.00 H +HETATM 76 H36 UNL 1 -2.241 -4.018 4.499 1.00 0.00 H +HETATM 77 H37 UNL 1 -2.468 -2.381 3.878 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 11 +CONECT 3 4 +CONECT 4 5 41 42 +CONECT 5 6 6 10 +CONECT 6 7 43 +CONECT 7 8 8 44 +CONECT 8 9 45 +CONECT 9 10 10 46 +CONECT 10 47 +CONECT 11 12 12 16 +CONECT 12 13 48 +CONECT 13 14 14 49 +CONECT 14 15 50 +CONECT 15 16 16 51 +CONECT 16 17 +CONECT 17 18 30 30 +CONECT 18 19 28 28 +CONECT 19 20 20 52 +CONECT 20 21 53 +CONECT 21 22 27 27 +CONECT 22 23 25 +CONECT 23 24 54 55 +CONECT 24 56 57 58 +CONECT 25 26 59 60 +CONECT 26 61 62 63 +CONECT 27 28 64 +CONECT 28 29 +CONECT 29 33 +CONECT 30 31 33 +CONECT 31 32 32 65 +CONECT 32 35 66 +CONECT 33 34 34 +CONECT 34 35 67 +CONECT 35 36 36 +CONECT 36 37 39 +CONECT 37 38 68 69 +CONECT 38 70 71 72 +CONECT 39 40 73 74 +CONECT 40 75 76 77 +END diff --git a/structures_3d/CTSOGRBYIPPESA-UHFFFAOYSA-N.sdf b/structures_3d/CTSOGRBYIPPESA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5ab44a22d8664ea22b05fedd6119346e80d764a4 --- /dev/null +++ b/structures_3d/CTSOGRBYIPPESA-UHFFFAOYSA-N.sdf @@ -0,0 +1,164 @@ + + RDKit 3D + + 77 81 0 0 0 0 0 0 0 0999 V2000 + 1.9800 -0.9511 0.3142 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5359 -0.4349 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5425 0.4712 -0.6147 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9592 0.8821 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0065 -0.0497 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1539 -0.3602 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1401 -1.1913 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9936 -1.7100 2.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8558 -1.4120 3.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8662 -0.5847 2.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1851 -0.6948 -2.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2121 -0.9875 -2.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9125 -1.2512 -4.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5881 -1.2229 -4.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5599 -0.9315 -3.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8458 -0.6684 -2.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2877 -0.3315 -1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7506 1.0644 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1475 2.1547 -2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5965 3.4620 -1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6648 3.7260 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1425 5.0217 -0.6599 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1752 6.1246 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5670 7.3277 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4946 5.2617 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4917 5.4997 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2741 2.6259 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8162 1.3210 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4638 0.3250 0.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9052 -1.3058 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5211 -2.7139 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0155 -3.6498 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9805 -0.9732 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5117 -1.8938 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0269 -3.3122 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4577 -4.1935 1.7778 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8901 -5.5907 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6182 -6.5265 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5596 -3.9148 2.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9744 -3.3377 4.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0961 0.9897 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3965 1.8828 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2886 0.0559 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0326 -1.4164 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7699 -2.3439 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7498 -1.8078 4.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9883 -0.3571 3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2498 -1.0115 -2.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7124 -1.4730 -5.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3578 -1.4199 -5.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4670 -0.8979 -4.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6854 2.0203 -2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0965 4.2691 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0820 6.4249 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1846 5.8061 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7798 8.0882 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7098 7.0411 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4923 7.7878 -0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8452 4.4200 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4863 6.1313 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5739 4.6284 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2029 6.3496 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4823 5.7124 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0910 2.7918 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2082 -3.0193 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6657 -4.6673 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2837 -1.5636 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0155 -5.9268 2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8117 -5.5561 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2210 -7.5416 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5037 -6.2215 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6919 -6.5622 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3055 -3.2545 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0699 -4.8626 2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7679 -3.1716 4.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2409 -4.0182 4.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4679 -2.3806 3.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 22 25 1 0 + 25 26 1 0 + 21 27 2 0 + 27 28 1 0 + 28 29 1 0 + 17 30 2 0 + 30 31 1 0 + 31 32 2 0 + 30 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 3 + 36 37 1 0 + 37 38 1 0 + 36 39 1 0 + 39 40 1 0 + 10 5 1 0 + 16 11 1 0 + 28 18 2 0 + 33 29 1 0 + 35 32 1 0 + 4 41 1 0 + 4 42 1 0 + 6 43 1 0 + 7 44 1 0 + 8 45 1 0 + 9 46 1 0 + 10 47 1 0 + 12 48 1 0 + 13 49 1 0 + 14 50 1 0 + 15 51 1 0 + 19 52 1 0 + 20 53 1 0 + 23 54 1 0 + 23 55 1 0 + 24 56 1 0 + 24 57 1 0 + 24 58 1 0 + 25 59 1 0 + 25 60 1 0 + 26 61 1 0 + 26 62 1 0 + 26 63 1 0 + 27 64 1 0 + 31 65 1 0 + 32 66 1 0 + 34 67 1 0 + 37 68 1 0 + 37 69 1 0 + 38 70 1 0 + 38 71 1 0 + 38 72 1 0 + 39 73 1 0 + 39 74 1 0 + 40 75 1 0 + 40 76 1 0 + 40 77 1 0 +M CHG 1 36 1 +M END diff --git a/structures_3d/CTSOGRBYIPPESA-UHFFFAOYSA-N.xyz b/structures_3d/CTSOGRBYIPPESA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..308e0b2071ca0630e54e161f193a9d0238b9eaad --- /dev/null +++ b/structures_3d/CTSOGRBYIPPESA-UHFFFAOYSA-N.xyz @@ -0,0 +1,79 @@ +77 + +O 1.980040 -0.951111 0.314164 +C 2.535876 -0.434859 -0.639699 +O 3.542455 0.471243 -0.614740 +C 3.959197 0.882107 0.693160 +C 5.006495 -0.049749 1.249150 +C 6.153898 -0.360230 0.505689 +C 7.140133 -1.191285 1.039385 +C 6.993641 -1.709990 2.325803 +C 5.855764 -1.412048 3.074919 +C 4.866151 -0.584746 2.539878 +C 2.185067 -0.694829 -2.056375 +C 3.212102 -0.987503 -2.967354 +C 2.912483 -1.251182 -4.304891 +C 1.588108 -1.222934 -4.739966 +C 0.559880 -0.931549 -3.840953 +C 0.845756 -0.668358 -2.489600 +C -0.287722 -0.331468 -1.584179 +C -0.750646 1.064388 -1.386519 +C -0.147523 2.154724 -2.026630 +C -0.596458 3.461992 -1.797068 +C -1.664833 3.725994 -0.931815 +N -2.142538 5.021723 -0.659936 +C -1.175249 6.124608 -0.807997 +C -1.566967 7.327664 0.039416 +C -3.494628 5.261741 -1.210646 +C -4.491679 5.499662 -0.087664 +C -2.274134 2.625935 -0.310453 +C -1.816191 1.321017 -0.528842 +O -2.463818 0.325042 0.153925 +C -0.905159 -1.305835 -0.862510 +C -0.521054 -2.713941 -0.962001 +C -1.015465 -3.649777 -0.140870 +C -1.980495 -0.973171 0.075201 +C -2.511750 -1.893772 0.893586 +C -2.026947 -3.312235 0.913916 +N -2.457750 -4.193549 1.777769 +C -1.890078 -5.590714 1.886271 +C -2.618211 -6.526508 0.935390 +C -3.559571 -3.914780 2.774678 +C -2.974447 -3.337693 4.051079 +H 3.096062 0.989743 1.364504 +H 4.396514 1.882784 0.594543 +H 6.288569 0.055864 -0.491852 +H 8.032637 -1.416398 0.462196 +H 7.769941 -2.343851 2.748981 +H 5.749755 -1.807797 4.084019 +H 3.988296 -0.357090 3.139633 +H 4.249768 -1.011549 -2.639924 +H 3.712434 -1.473005 -5.009071 +H 1.357793 -1.419936 -5.785164 +H -0.467045 -0.897859 -4.201296 +H 0.685378 2.020304 -2.712366 +H -0.096547 4.269071 -2.328834 +H -1.082021 6.424895 -1.858601 +H -0.184634 5.806128 -0.459412 +H -0.779780 8.088244 -0.006011 +H -1.709838 7.041067 1.086353 +H -2.492321 7.787763 -0.319845 +H -3.845217 4.420046 -1.822550 +H -3.486315 6.131314 -1.878759 +H -4.573854 4.628361 0.567232 +H -4.202866 6.349583 0.535325 +H -5.482275 5.712373 -0.501218 +H -3.090970 2.791824 0.384411 +H 0.208167 -3.019301 -1.709677 +H -0.665740 -4.667308 -0.271950 +H -3.283678 -1.563576 1.576096 +H -2.015543 -5.926762 2.922566 +H -0.811694 -5.556140 1.701218 +H -2.221007 -7.541630 1.034177 +H -2.503695 -6.221529 -0.111350 +H -3.691897 -6.562166 1.150236 +H -4.305540 -3.254497 2.318923 +H -4.069907 -4.862551 2.982370 +H -3.767902 -3.171609 4.785469 +H -2.240910 -4.018229 4.498966 +H -2.467850 -2.380605 3.877990 diff --git a/structures_3d/CUNYTRQQXKCRTJ-UHFFFAOYSA-N.pdb b/structures_3d/CUNYTRQQXKCRTJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4e04e7fe71399d845b256353440c44052b8f91af --- /dev/null +++ b/structures_3d/CUNYTRQQXKCRTJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 F1 UNL 1 0.994 0.160 -1.044 1.00 0.00 F +HETATM 2 B1 UNL 1 -0.013 0.004 -0.006 1.00 0.00 B1- +HETATM 3 F2 UNL 1 -0.867 -1.124 -0.313 1.00 0.00 F +HETATM 4 F3 UNL 1 0.703 -0.250 1.236 1.00 0.00 F +HETATM 5 F4 UNL 1 -0.817 1.210 0.127 1.00 0.00 F +HETATM 6 C1 UNL 1 1.924 0.082 0.689 1.00 0.00 C +HETATM 7 C2 UNL 1 2.684 -0.514 -0.499 1.00 0.00 C +HETATM 8 N1 UNL 1 0.527 0.340 0.355 1.00 0.00 N +HETATM 9 C3 UNL 1 -0.463 -0.557 0.527 1.00 0.00 C +HETATM 10 N2 UNL 1 -1.614 -0.029 0.132 1.00 0.00 N1+ +HETATM 11 C4 UNL 1 -1.377 1.242 -0.309 1.00 0.00 C +HETATM 12 C5 UNL 1 -0.022 1.455 -0.160 1.00 0.00 C +HETATM 13 C6 UNL 1 -2.917 -0.689 0.162 1.00 0.00 C +HETATM 14 H1 UNL 1 2.031 -0.599 1.553 1.00 0.00 H +HETATM 15 H2 UNL 1 2.444 1.048 0.907 1.00 0.00 H +HETATM 16 H3 UNL 1 3.752 -0.201 -0.439 1.00 0.00 H +HETATM 17 H4 UNL 1 2.660 -1.624 -0.412 1.00 0.00 H +HETATM 18 H5 UNL 1 2.235 -0.220 -1.449 1.00 0.00 H +HETATM 19 H6 UNL 1 -0.385 -1.574 0.925 1.00 0.00 H +HETATM 20 H7 UNL 1 -2.135 1.920 -0.694 1.00 0.00 H +HETATM 21 H8 UNL 1 0.508 2.364 -0.415 1.00 0.00 H +HETATM 22 H9 UNL 1 -3.445 -0.470 1.111 1.00 0.00 H +HETATM 23 H10 UNL 1 -3.559 -0.212 -0.630 1.00 0.00 H +HETATM 24 H11 UNL 1 -2.848 -1.761 -0.023 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 4 5 +CONECT 6 7 8 14 15 +CONECT 7 16 17 18 +CONECT 8 9 12 +CONECT 9 10 10 19 +CONECT 10 11 13 +CONECT 11 12 12 20 +CONECT 12 21 +CONECT 13 22 23 24 +END diff --git a/structures_3d/CUNYTRQQXKCRTJ-UHFFFAOYSA-N.sdf b/structures_3d/CUNYTRQQXKCRTJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..db6de184e878f928b7f6c2076f1ee30dad5a8cb3 --- /dev/null +++ b/structures_3d/CUNYTRQQXKCRTJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 23 0 0 0 0 0 0 0 0999 V2000 + 0.9943 0.1599 -1.0437 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0128 0.0044 -0.0063 B 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8675 -1.1240 -0.3134 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7032 -0.2503 1.2362 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8172 1.2100 0.1272 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9244 0.0825 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6838 -0.5145 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5271 0.3398 0.3548 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4635 -0.5568 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6136 -0.0289 0.1322 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3774 1.2420 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0221 1.4547 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9170 -0.6889 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0310 -0.5994 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4437 1.0478 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7520 -0.2014 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6595 -1.6244 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2351 -0.2199 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3853 -1.5743 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1349 1.9203 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5083 2.3637 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4448 -0.4698 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5587 -0.2116 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8477 -1.7607 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 10 13 1 0 + 12 8 1 0 + 6 14 1 0 + 6 15 1 0 + 7 16 1 0 + 7 17 1 0 + 7 18 1 0 + 9 19 1 0 + 11 20 1 0 + 12 21 1 0 + 13 22 1 0 + 13 23 1 0 + 13 24 1 0 +M CHG 2 2 -1 10 1 +M END diff --git a/structures_3d/CUNYTRQQXKCRTJ-UHFFFAOYSA-N.xyz b/structures_3d/CUNYTRQQXKCRTJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..677ec1282dbd2f21f5d9c5f52e4bb2dd485992da --- /dev/null +++ b/structures_3d/CUNYTRQQXKCRTJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +F 0.994290 0.159858 -1.043684 +B -0.012784 0.004438 -0.006328 +F -0.867451 -1.124031 -0.313444 +F 0.703163 -0.250284 1.236211 +F -0.817217 1.210019 0.127245 +C 1.924404 0.082454 0.688686 +C 2.683780 -0.514456 -0.498535 +N 0.527141 0.339753 0.354850 +C -0.463469 -0.556794 0.526764 +N -1.613561 -0.028939 0.132184 +C -1.377370 1.241981 -0.309215 +C -0.022144 1.454664 -0.160392 +C -2.917011 -0.688893 0.161559 +H 2.031030 -0.599442 1.553170 +H 2.443656 1.047773 0.907099 +H 3.751985 -0.201354 -0.439135 +H 2.659540 -1.624414 -0.412224 +H 2.235071 -0.219853 -1.448907 +H -0.385299 -1.574314 0.925443 +H -2.134894 1.920265 -0.694336 +H 0.508335 2.363717 -0.414847 +H -3.444792 -0.469842 1.110849 +H -3.558701 -0.211588 -0.630073 +H -2.847700 -1.760721 -0.023328 diff --git a/structures_3d/CURUTKGFNZGFSE-UHFFFAOYSA-N.pdb b/structures_3d/CURUTKGFNZGFSE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..180ee05b161634a697cf001d85d556a386a820b5 --- /dev/null +++ b/structures_3d/CURUTKGFNZGFSE-UHFFFAOYSA-N.pdb @@ -0,0 +1,79 @@ +HETATM 1 C1 UNL 1 -2.744 -0.156 -0.133 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.049 0.067 0.653 1.00 0.00 C +HETATM 3 C3 UNL 1 -5.009 -1.123 0.521 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.894 -1.862 -0.811 1.00 0.00 C +HETATM 5 C5 UNL 1 -4.440 -0.934 -1.926 1.00 0.00 C +HETATM 6 C6 UNL 1 -3.061 -0.332 -1.642 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.614 0.914 0.125 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.022 2.330 -0.382 1.00 0.00 C +HETATM 9 C9 UNL 1 -1.424 3.496 0.418 1.00 0.00 C +HETATM 10 C10 UNL 1 -0.053 3.177 0.992 1.00 0.00 C +HETATM 11 C11 UNL 1 -0.092 1.964 1.919 1.00 0.00 C +HETATM 12 C12 UNL 1 -1.262 1.015 1.633 1.00 0.00 C +HETATM 13 C13 UNL 1 -0.359 0.422 -0.637 1.00 0.00 C +HETATM 14 O1 UNL 1 0.110 0.955 -1.633 1.00 0.00 O +HETATM 15 O2 UNL 1 0.150 -0.704 -0.059 1.00 0.00 O +HETATM 16 C14 UNL 1 1.319 -1.265 -0.687 1.00 0.00 C +HETATM 17 C15 UNL 1 2.586 -0.540 -0.203 1.00 0.00 C +HETATM 18 N1 UNL 1 3.838 -1.112 -0.736 1.00 0.00 N +HETATM 19 C16 UNL 1 4.919 -0.111 -0.745 1.00 0.00 C +HETATM 20 C17 UNL 1 5.403 0.374 0.619 1.00 0.00 C +HETATM 21 C18 UNL 1 4.191 -2.370 -0.059 1.00 0.00 C +HETATM 22 C19 UNL 1 5.398 -3.078 -0.668 1.00 0.00 C +HETATM 23 H1 UNL 1 -2.350 -1.123 0.214 1.00 0.00 H +HETATM 24 H2 UNL 1 -3.860 0.225 1.719 1.00 0.00 H +HETATM 25 H3 UNL 1 -4.559 0.967 0.290 1.00 0.00 H +HETATM 26 H4 UNL 1 -4.828 -1.836 1.334 1.00 0.00 H +HETATM 27 H5 UNL 1 -6.035 -0.760 0.657 1.00 0.00 H +HETATM 28 H6 UNL 1 -4.175 -2.685 -0.711 1.00 0.00 H +HETATM 29 H7 UNL 1 -5.857 -2.319 -1.063 1.00 0.00 H +HETATM 30 H8 UNL 1 -4.415 -1.472 -2.880 1.00 0.00 H +HETATM 31 H9 UNL 1 -5.172 -0.126 -2.042 1.00 0.00 H +HETATM 32 H10 UNL 1 -2.296 -0.984 -2.082 1.00 0.00 H +HETATM 33 H11 UNL 1 -2.994 0.618 -2.182 1.00 0.00 H +HETATM 34 H12 UNL 1 -3.110 2.456 -0.360 1.00 0.00 H +HETATM 35 H13 UNL 1 -1.743 2.461 -1.435 1.00 0.00 H +HETATM 36 H14 UNL 1 -2.104 3.754 1.241 1.00 0.00 H +HETATM 37 H15 UNL 1 -1.367 4.385 -0.221 1.00 0.00 H +HETATM 38 H16 UNL 1 0.651 2.993 0.172 1.00 0.00 H +HETATM 39 H17 UNL 1 0.338 4.043 1.539 1.00 0.00 H +HETATM 40 H18 UNL 1 -0.165 2.299 2.961 1.00 0.00 H +HETATM 41 H19 UNL 1 0.860 1.425 1.843 1.00 0.00 H +HETATM 42 H20 UNL 1 -1.038 0.030 2.061 1.00 0.00 H +HETATM 43 H21 UNL 1 -2.130 1.392 2.187 1.00 0.00 H +HETATM 44 H22 UNL 1 1.334 -2.320 -0.398 1.00 0.00 H +HETATM 45 H23 UNL 1 1.227 -1.234 -1.780 1.00 0.00 H +HETATM 46 H24 UNL 1 2.597 -0.512 0.894 1.00 0.00 H +HETATM 47 H25 UNL 1 2.494 0.508 -0.516 1.00 0.00 H +HETATM 48 H26 UNL 1 4.588 0.759 -1.327 1.00 0.00 H +HETATM 49 H27 UNL 1 5.775 -0.500 -1.308 1.00 0.00 H +HETATM 50 H28 UNL 1 5.841 -0.437 1.207 1.00 0.00 H +HETATM 51 H29 UNL 1 6.177 1.137 0.486 1.00 0.00 H +HETATM 52 H30 UNL 1 4.593 0.827 1.199 1.00 0.00 H +HETATM 53 H31 UNL 1 3.354 -3.073 -0.137 1.00 0.00 H +HETATM 54 H32 UNL 1 4.363 -2.213 1.013 1.00 0.00 H +HETATM 55 H33 UNL 1 6.328 -2.531 -0.486 1.00 0.00 H +HETATM 56 H34 UNL 1 5.275 -3.211 -1.748 1.00 0.00 H +HETATM 57 H35 UNL 1 5.512 -4.071 -0.220 1.00 0.00 H +CONECT 1 2 6 7 23 +CONECT 2 3 24 25 +CONECT 3 4 26 27 +CONECT 4 5 28 29 +CONECT 5 6 30 31 +CONECT 6 32 33 +CONECT 7 8 12 13 +CONECT 8 9 34 35 +CONECT 9 10 36 37 +CONECT 10 11 38 39 +CONECT 11 12 40 41 +CONECT 12 42 43 +CONECT 13 14 14 15 +CONECT 15 16 +CONECT 16 17 44 45 +CONECT 17 18 46 47 +CONECT 18 19 21 +CONECT 19 20 48 49 +CONECT 20 50 51 52 +CONECT 21 22 53 54 +CONECT 22 55 56 57 +END diff --git a/structures_3d/CURUTKGFNZGFSE-UHFFFAOYSA-N.sdf b/structures_3d/CURUTKGFNZGFSE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9bef0c757008f6eae78b35b581d504107b2566b0 --- /dev/null +++ b/structures_3d/CURUTKGFNZGFSE-UHFFFAOYSA-N.sdf @@ -0,0 +1,120 @@ + + RDKit 3D + + 57 58 0 0 0 0 0 0 0 0999 V2000 + -2.7437 -0.1556 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0492 0.0671 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0086 -1.1225 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8937 -1.8618 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4398 -0.9345 -1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0611 -0.3318 -1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6138 0.9136 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0222 2.3304 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4242 3.4964 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0530 3.1771 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0922 1.9638 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2624 1.0147 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3594 0.4220 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1104 0.9547 -1.6331 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1501 -0.7040 -0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3191 -1.2649 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5859 -0.5398 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8381 -1.1124 -0.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9193 -0.1115 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4026 0.3741 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1914 -2.3704 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3983 -3.0781 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3498 -1.1230 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8601 0.2250 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5585 0.9669 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 -1.8360 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0349 -0.7602 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1753 -2.6851 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8574 -2.3185 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4154 -1.4717 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1723 -0.1256 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2959 -0.9841 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9942 0.6183 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1099 2.4564 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7434 2.4608 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1043 3.7536 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3665 4.3850 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6507 2.9926 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3383 4.0429 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1649 2.2991 2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8601 1.4255 1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0381 0.0301 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1304 1.3924 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3340 -2.3196 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2271 -1.2338 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5971 -0.5120 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4937 0.5082 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5882 0.7587 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7754 -0.4999 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8409 -0.4374 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1771 1.1368 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5926 0.8268 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3544 -3.0725 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3632 -2.2131 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3281 -2.5311 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2752 -3.2106 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5117 -4.0713 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 1 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 7 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 6 1 1 0 + 12 7 1 0 + 1 23 1 0 + 2 24 1 0 + 2 25 1 0 + 3 26 1 0 + 3 27 1 0 + 4 28 1 0 + 4 29 1 0 + 5 30 1 0 + 5 31 1 0 + 6 32 1 0 + 6 33 1 0 + 8 34 1 0 + 8 35 1 0 + 9 36 1 0 + 9 37 1 0 + 10 38 1 0 + 10 39 1 0 + 11 40 1 0 + 11 41 1 0 + 12 42 1 0 + 12 43 1 0 + 16 44 1 0 + 16 45 1 0 + 17 46 1 0 + 17 47 1 0 + 19 48 1 0 + 19 49 1 0 + 20 50 1 0 + 20 51 1 0 + 20 52 1 0 + 21 53 1 0 + 21 54 1 0 + 22 55 1 0 + 22 56 1 0 + 22 57 1 0 +M END diff --git a/structures_3d/CURUTKGFNZGFSE-UHFFFAOYSA-N.xyz b/structures_3d/CURUTKGFNZGFSE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..01500e96e7d3ca534b33966bbeb0ce9508872928 --- /dev/null +++ b/structures_3d/CURUTKGFNZGFSE-UHFFFAOYSA-N.xyz @@ -0,0 +1,59 @@ +57 + +C -2.743676 -0.155581 -0.133213 +C -4.049231 0.067103 0.653463 +C -5.008578 -1.122545 0.520973 +C -4.893711 -1.861778 -0.810652 +C -4.439807 -0.934452 -1.925544 +C -3.061093 -0.331836 -1.641722 +C -1.613819 0.913589 0.125423 +C -2.022210 2.330394 -0.382098 +C -1.424164 3.496387 0.418349 +C -0.053040 3.177146 0.992344 +C -0.092207 1.963781 1.919034 +C -1.262427 1.014695 1.632654 +C -0.359372 0.421995 -0.636861 +O 0.110404 0.954742 -1.633095 +O 0.150113 -0.704050 -0.059111 +C 1.319140 -1.264927 -0.687266 +C 2.585915 -0.539811 -0.203178 +N 3.838121 -1.112388 -0.736041 +C 4.919274 -0.111468 -0.744739 +C 5.402562 0.374095 0.619118 +C 4.191442 -2.370366 -0.058705 +C 5.398284 -3.078143 -0.668049 +H -2.349776 -1.122959 0.214356 +H -3.860085 0.225016 1.719134 +H -4.558534 0.966948 0.289692 +H -4.828034 -1.836033 1.334345 +H -6.034931 -0.760154 0.656956 +H -4.175255 -2.685142 -0.710948 +H -5.857437 -2.318512 -1.062610 +H -4.415435 -1.471749 -2.880434 +H -5.172276 -0.125604 -2.042094 +H -2.295930 -0.984141 -2.082137 +H -2.994213 0.618317 -2.182131 +H -3.109907 2.456436 -0.360453 +H -1.743429 2.460754 -1.434725 +H -2.104346 3.753563 1.240579 +H -1.366543 4.384982 -0.220946 +H 0.650726 2.992608 0.171963 +H 0.338290 4.042928 1.538933 +H -0.164897 2.299117 2.961045 +H 0.860100 1.425489 1.843226 +H -1.038145 0.030093 2.060960 +H -2.130395 1.392414 2.186931 +H 1.333985 -2.319619 -0.398197 +H 1.227052 -1.233844 -1.779743 +H 2.597071 -0.512008 0.894487 +H 2.493681 0.508206 -0.516271 +H 4.588233 0.758732 -1.326744 +H 5.775430 -0.499914 -1.308299 +H 5.840878 -0.437388 1.207349 +H 6.177122 1.136809 0.485521 +H 4.592621 0.826755 1.199023 +H 3.354364 -3.072527 -0.137438 +H 4.363155 -2.213140 1.012796 +H 6.328088 -2.531119 -0.485848 +H 5.275177 -3.210619 -1.748033 +H 5.511676 -4.071277 -0.220449 diff --git a/structures_3d/CVNOWLNNPYYEOH-UHFFFAOYSA-N.pdb b/structures_3d/CVNOWLNNPYYEOH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ee2774d791788642710f82a7fcbe2ebf99856a4d --- /dev/null +++ b/structures_3d/CVNOWLNNPYYEOH-UHFFFAOYSA-N.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 UNL 1 0.398 1.358 -0.084 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.974 1.108 -0.144 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.441 -0.200 -0.068 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.559 -1.267 0.068 1.00 0.00 C +HETATM 5 C5 UNL 1 0.815 -1.018 0.128 1.00 0.00 C +HETATM 6 C6 UNL 1 1.297 0.294 0.052 1.00 0.00 C +HETATM 7 C7 UNL 1 2.707 0.547 0.114 1.00 0.00 C +HETATM 8 N1 UNL 1 3.850 0.747 0.165 1.00 0.00 N +HETATM 9 O1 UNL 1 -2.788 -0.394 -0.131 1.00 0.00 O +HETATM 10 H1 UNL 1 0.757 2.384 -0.144 1.00 0.00 H +HETATM 11 H2 UNL 1 -1.677 1.930 -0.250 1.00 0.00 H +HETATM 12 H3 UNL 1 -0.918 -2.290 0.127 1.00 0.00 H +HETATM 13 H4 UNL 1 1.506 -1.853 0.234 1.00 0.00 H +HETATM 14 H5 UNL 1 -2.973 -1.346 -0.066 1.00 0.00 H +CONECT 1 2 2 6 10 +CONECT 2 3 11 +CONECT 3 4 4 9 +CONECT 4 5 12 +CONECT 5 6 6 13 +CONECT 6 7 +CONECT 7 8 8 8 +CONECT 9 14 +END diff --git a/structures_3d/CVNOWLNNPYYEOH-UHFFFAOYSA-N.sdf b/structures_3d/CVNOWLNNPYYEOH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1508ebc8a0b68cc9f77e44590d62d066fda36d42 --- /dev/null +++ b/structures_3d/CVNOWLNNPYYEOH-UHFFFAOYSA-N.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 0.3983 1.3582 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9740 1.1083 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4411 -0.1996 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5590 -1.2674 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8151 -1.0185 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2974 0.2945 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7074 0.5470 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8495 0.7474 0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7882 -0.3944 -0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7571 2.3838 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6770 1.9305 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9179 -2.2904 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5055 -1.8534 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9732 -1.3459 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 3 0 + 3 9 1 0 + 6 1 1 0 + 1 10 1 0 + 2 11 1 0 + 4 12 1 0 + 5 13 1 0 + 9 14 1 0 +M END diff --git a/structures_3d/CVNOWLNNPYYEOH-UHFFFAOYSA-N.xyz b/structures_3d/CVNOWLNNPYYEOH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9cfdb9184e53d638cc04c4cf65d67fcb5f31e421 --- /dev/null +++ b/structures_3d/CVNOWLNNPYYEOH-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C 0.398338 1.358170 -0.084039 +C -0.974030 1.108280 -0.144019 +C -1.441095 -0.199566 -0.067938 +C -0.558964 -1.267422 0.067558 +C 0.815056 -1.018492 0.127714 +C 1.297420 0.294470 0.052117 +C 2.707408 0.547050 0.114064 +N 3.849511 0.747384 0.164578 +O -2.788227 -0.394413 -0.130807 +H 0.757133 2.383782 -0.144144 +H -1.677013 1.930483 -0.249736 +H -0.917900 -2.290434 0.127431 +H 1.505538 -1.853372 0.233693 +H -2.973175 -1.345921 -0.066472 diff --git a/structures_3d/CXKWCBBOMKCUKX-UHFFFAOYSA-M.pdb b/structures_3d/CXKWCBBOMKCUKX-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..41a00867ca1ecca888efeec67c6d3c76a8ba8035 --- /dev/null +++ b/structures_3d/CXKWCBBOMKCUKX-UHFFFAOYSA-M.pdb @@ -0,0 +1,59 @@ +HETATM 1 C1 UNL 1 -6.276 0.101 0.360 1.00 0.00 C +HETATM 2 N1 UNL 1 -5.071 -0.723 0.258 1.00 0.00 N +HETATM 3 C2 UNL 1 -5.234 -1.988 -0.460 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.814 -0.113 0.284 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.629 -0.837 0.055 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.348 -0.247 0.099 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.221 1.112 0.387 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.380 1.846 0.630 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.645 1.246 0.586 1.00 0.00 C +HETATM 10 N2 UNL 1 -0.007 1.808 0.461 1.00 0.00 N +HETATM 11 C9 UNL 1 1.123 1.211 0.277 1.00 0.00 C +HETATM 12 C10 UNL 1 2.331 2.064 0.394 1.00 0.00 C +HETATM 13 C11 UNL 1 3.575 1.601 0.253 1.00 0.00 C +HETATM 14 C12 UNL 1 3.846 0.165 -0.040 1.00 0.00 C +HETATM 15 N3 UNL 1 5.055 -0.308 -0.167 1.00 0.00 N1+ +HETATM 16 C13 UNL 1 6.277 0.522 0.086 1.00 0.00 C +HETATM 17 C14 UNL 1 5.331 -1.724 -0.575 1.00 0.00 C +HETATM 18 C15 UNL 1 2.628 -0.690 -0.179 1.00 0.00 C +HETATM 19 C16 UNL 1 1.379 -0.220 -0.035 1.00 0.00 C +HETATM 20 S1 UNL 1 0.049 -1.302 -0.218 1.00 0.00 S +HETATM 21 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 22 H1 UNL 1 -6.363 0.776 -0.499 1.00 0.00 H +HETATM 23 H2 UNL 1 -6.282 0.682 1.288 1.00 0.00 H +HETATM 24 H3 UNL 1 -7.179 -0.520 0.389 1.00 0.00 H +HETATM 25 H4 UNL 1 -4.920 -1.890 -1.505 1.00 0.00 H +HETATM 26 H5 UNL 1 -6.279 -2.317 -0.460 1.00 0.00 H +HETATM 27 H6 UNL 1 -4.665 -2.791 0.021 1.00 0.00 H +HETATM 28 H7 UNL 1 -2.685 -1.901 -0.155 1.00 0.00 H +HETATM 29 H8 UNL 1 -2.304 2.905 0.864 1.00 0.00 H +HETATM 30 H9 UNL 1 -4.497 1.886 0.793 1.00 0.00 H +HETATM 31 H10 UNL 1 2.142 3.115 0.605 1.00 0.00 H +HETATM 32 H11 UNL 1 4.392 2.309 0.346 1.00 0.00 H +HETATM 33 H12 UNL 1 6.152 1.063 1.027 1.00 0.00 H +HETATM 34 H13 UNL 1 7.151 -0.127 0.179 1.00 0.00 H +HETATM 35 H14 UNL 1 6.405 1.204 -0.759 1.00 0.00 H +HETATM 36 H15 UNL 1 6.385 -1.831 -0.846 1.00 0.00 H +HETATM 37 H16 UNL 1 5.094 -2.375 0.270 1.00 0.00 H +HETATM 38 H17 UNL 1 4.727 -1.965 -1.454 1.00 0.00 H +HETATM 39 H18 UNL 1 2.757 -1.746 -0.394 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 4 +CONECT 3 25 26 27 +CONECT 4 5 5 9 +CONECT 5 6 28 +CONECT 6 7 7 20 +CONECT 7 8 10 +CONECT 8 9 9 29 +CONECT 9 30 +CONECT 10 11 11 +CONECT 11 12 19 +CONECT 12 13 13 31 +CONECT 13 14 32 +CONECT 14 15 15 18 +CONECT 15 16 17 +CONECT 16 33 34 35 +CONECT 17 36 37 38 +CONECT 18 19 19 39 +CONECT 19 20 +END diff --git a/structures_3d/CXKWCBBOMKCUKX-UHFFFAOYSA-M.sdf b/structures_3d/CXKWCBBOMKCUKX-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d237287c33eceb096546309bd83fdff17a5097d1 --- /dev/null +++ b/structures_3d/CXKWCBBOMKCUKX-UHFFFAOYSA-M.sdf @@ -0,0 +1,85 @@ + + RDKit 3D + + 39 40 0 0 0 0 0 0 0 0999 V2000 + -6.2757 0.1006 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0707 -0.7232 0.2579 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2336 -1.9879 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8136 -0.1130 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6290 -0.8366 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3482 -0.2465 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2207 1.1115 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3799 1.8459 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6453 1.2455 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0068 1.8078 0.4612 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1233 1.2113 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3309 2.0644 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5754 1.6007 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8455 0.1645 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0548 -0.3084 -0.1669 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2768 0.5223 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3312 -1.7242 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6276 -0.6897 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3785 -0.2199 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0489 -1.3019 -0.2178 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3631 0.7756 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2821 0.6816 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1785 -0.5199 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9201 -1.8899 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2788 -2.3171 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6649 -2.7907 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6853 -1.9012 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3039 2.9054 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4972 1.8863 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1417 3.1146 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3916 2.3094 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1523 1.0633 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1513 -0.1272 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4048 1.2044 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3851 -1.8314 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0937 -2.3751 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7273 -1.9649 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7569 -1.7464 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 3 + 15 16 1 0 + 15 17 1 0 + 14 18 1 0 + 18 19 2 0 + 19 20 1 0 + 9 4 1 0 + 20 6 1 0 + 19 11 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 3 25 1 0 + 3 26 1 0 + 3 27 1 0 + 5 28 1 0 + 8 29 1 0 + 9 30 1 0 + 12 31 1 0 + 13 32 1 0 + 16 33 1 0 + 16 34 1 0 + 16 35 1 0 + 17 36 1 0 + 17 37 1 0 + 17 38 1 0 + 18 39 1 0 +M CHG 2 15 1 21 -1 +M END diff --git a/structures_3d/CXKWCBBOMKCUKX-UHFFFAOYSA-M.xyz b/structures_3d/CXKWCBBOMKCUKX-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5fea716f2f32112d9126699e50adff82c417486c --- /dev/null +++ b/structures_3d/CXKWCBBOMKCUKX-UHFFFAOYSA-M.xyz @@ -0,0 +1,41 @@ +39 + +C -6.275705 0.100617 0.359619 +N -5.070746 -0.723178 0.257857 +C -5.233590 -1.987850 -0.459822 +C -3.813609 -0.112998 0.284449 +C -2.628954 -0.836596 0.054890 +C -1.348193 -0.246528 0.099070 +C -1.220657 1.111526 0.387326 +C -2.379946 1.845863 0.630382 +C -3.645273 1.245544 0.585571 +N -0.006797 1.807792 0.461174 +C 1.123349 1.211344 0.277366 +C 2.330911 2.064403 0.393734 +C 3.575350 1.600732 0.253421 +C 3.845504 0.164518 -0.039920 +N 5.054752 -0.308426 -0.166931 +C 6.276817 0.522305 0.085635 +C 5.331179 -1.724193 -0.575321 +C 2.627570 -0.689722 -0.179460 +C 1.378541 -0.219893 -0.035218 +S 0.048867 -1.301916 -0.217798 +Cl 0.000000 0.000000 0.000000 +H -6.363127 0.775552 -0.498820 +H -6.282094 0.681612 1.288235 +H -7.178510 -0.519869 0.388777 +H -4.920090 -1.889948 -1.505111 +H -6.278779 -2.317148 -0.460008 +H -4.664896 -2.790669 0.021110 +H -2.685335 -1.901226 -0.154740 +H -2.303874 2.905421 0.863922 +H -4.497207 1.886328 0.793427 +H 2.141692 3.114557 0.604634 +H 4.391599 2.309359 0.346306 +H 6.152297 1.063312 1.027496 +H 7.151265 -0.127235 0.179304 +H 6.404817 1.204378 -0.758532 +H 6.385071 -1.831365 -0.845727 +H 5.093673 -2.375108 0.269771 +H 4.727250 -1.964879 -1.454348 +H 2.756877 -1.746413 -0.394184 diff --git a/structures_3d/CXRFDZFCGOPDTD-UHFFFAOYSA-M.pdb b/structures_3d/CXRFDZFCGOPDTD-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3e5c329e2de81531a5fa13b15e7e8d68f2da978d --- /dev/null +++ b/structures_3d/CXRFDZFCGOPDTD-UHFFFAOYSA-M.pdb @@ -0,0 +1,76 @@ +HETATM 1 C1 UNL 1 7.421 0.151 -1.284 1.00 0.00 C +HETATM 2 C2 UNL 1 6.232 1.061 -1.019 1.00 0.00 C +HETATM 3 C3 UNL 1 4.930 0.304 -0.745 1.00 0.00 C +HETATM 4 C4 UNL 1 4.972 -0.528 0.540 1.00 0.00 C +HETATM 5 C5 UNL 1 3.622 -1.173 0.875 1.00 0.00 C +HETATM 6 C6 UNL 1 2.795 -0.420 1.925 1.00 0.00 C +HETATM 7 C7 UNL 1 2.354 0.977 1.487 1.00 0.00 C +HETATM 8 C8 UNL 1 1.441 1.668 2.502 1.00 0.00 C +HETATM 9 C9 UNL 1 0.065 1.029 2.731 1.00 0.00 C +HETATM 10 C10 UNL 1 -0.854 1.037 1.503 1.00 0.00 C +HETATM 11 C11 UNL 1 -0.853 -0.293 0.743 1.00 0.00 C +HETATM 12 C12 UNL 1 -1.680 -0.257 -0.546 1.00 0.00 C +HETATM 13 C13 UNL 1 -3.180 -0.057 -0.308 1.00 0.00 C +HETATM 14 C14 UNL 1 -3.948 -0.154 -1.628 1.00 0.00 C +HETATM 15 N1 UNL 1 -5.469 0.037 -1.478 1.00 0.00 N1+ +HETATM 16 C15 UNL 1 -5.809 1.419 -0.931 1.00 0.00 C +HETATM 17 C16 UNL 1 -6.084 -1.033 -0.584 1.00 0.00 C +HETATM 18 C17 UNL 1 -6.092 -0.090 -2.873 1.00 0.00 C +HETATM 19 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 20 H1 UNL 1 7.208 -0.547 -2.100 1.00 0.00 H +HETATM 21 H2 UNL 1 8.294 0.747 -1.568 1.00 0.00 H +HETATM 22 H3 UNL 1 7.690 -0.427 -0.395 1.00 0.00 H +HETATM 23 H4 UNL 1 6.083 1.702 -1.896 1.00 0.00 H +HETATM 24 H5 UNL 1 6.461 1.725 -0.177 1.00 0.00 H +HETATM 25 H6 UNL 1 4.118 1.037 -0.692 1.00 0.00 H +HETATM 26 H7 UNL 1 4.702 -0.349 -1.597 1.00 0.00 H +HETATM 27 H8 UNL 1 5.329 0.079 1.381 1.00 0.00 H +HETATM 28 H9 UNL 1 5.702 -1.335 0.403 1.00 0.00 H +HETATM 29 H10 UNL 1 3.820 -2.173 1.284 1.00 0.00 H +HETATM 30 H11 UNL 1 3.027 -1.326 -0.033 1.00 0.00 H +HETATM 31 H12 UNL 1 1.918 -1.035 2.153 1.00 0.00 H +HETATM 32 H13 UNL 1 3.371 -0.345 2.855 1.00 0.00 H +HETATM 33 H14 UNL 1 1.868 0.937 0.507 1.00 0.00 H +HETATM 34 H15 UNL 1 3.242 1.608 1.368 1.00 0.00 H +HETATM 35 H16 UNL 1 1.293 2.707 2.181 1.00 0.00 H +HETATM 36 H17 UNL 1 1.962 1.720 3.467 1.00 0.00 H +HETATM 37 H18 UNL 1 0.165 0.019 3.142 1.00 0.00 H +HETATM 38 H19 UNL 1 -0.426 1.621 3.515 1.00 0.00 H +HETATM 39 H20 UNL 1 -1.874 1.230 1.856 1.00 0.00 H +HETATM 40 H21 UNL 1 -0.593 1.863 0.832 1.00 0.00 H +HETATM 41 H22 UNL 1 0.170 -0.570 0.474 1.00 0.00 H +HETATM 42 H23 UNL 1 -1.230 -1.090 1.397 1.00 0.00 H +HETATM 43 H24 UNL 1 -1.300 0.535 -1.203 1.00 0.00 H +HETATM 44 H25 UNL 1 -1.526 -1.206 -1.075 1.00 0.00 H +HETATM 45 H26 UNL 1 -3.343 0.923 0.150 1.00 0.00 H +HETATM 46 H27 UNL 1 -3.529 -0.817 0.398 1.00 0.00 H +HETATM 47 H28 UNL 1 -3.798 -1.139 -2.087 1.00 0.00 H +HETATM 48 H29 UNL 1 -3.600 0.613 -2.331 1.00 0.00 H +HETATM 49 H30 UNL 1 -5.475 1.482 0.108 1.00 0.00 H +HETATM 50 H31 UNL 1 -6.895 1.550 -0.975 1.00 0.00 H +HETATM 51 H32 UNL 1 -5.308 2.169 -1.548 1.00 0.00 H +HETATM 52 H33 UNL 1 -5.738 -0.882 0.441 1.00 0.00 H +HETATM 53 H34 UNL 1 -7.173 -0.932 -0.623 1.00 0.00 H +HETATM 54 H35 UNL 1 -5.777 -2.014 -0.958 1.00 0.00 H +HETATM 55 H36 UNL 1 -5.663 0.686 -3.515 1.00 0.00 H +HETATM 56 H37 UNL 1 -7.174 0.044 -2.785 1.00 0.00 H +HETATM 57 H38 UNL 1 -5.861 -1.085 -3.265 1.00 0.00 H +CONECT 1 2 20 21 22 +CONECT 2 3 23 24 +CONECT 3 4 25 26 +CONECT 4 5 27 28 +CONECT 5 6 29 30 +CONECT 6 7 31 32 +CONECT 7 8 33 34 +CONECT 8 9 35 36 +CONECT 9 10 37 38 +CONECT 10 11 39 40 +CONECT 11 12 41 42 +CONECT 12 13 43 44 +CONECT 13 14 45 46 +CONECT 14 15 47 48 +CONECT 15 16 17 18 +CONECT 16 49 50 51 +CONECT 17 52 53 54 +CONECT 18 55 56 57 +END diff --git a/structures_3d/CXRFDZFCGOPDTD-UHFFFAOYSA-M.sdf b/structures_3d/CXRFDZFCGOPDTD-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5ca3b81f44028fa9f867166d01a670f4adf8de26 --- /dev/null +++ b/structures_3d/CXRFDZFCGOPDTD-UHFFFAOYSA-M.sdf @@ -0,0 +1,118 @@ + + RDKit 3D + + 57 55 0 0 0 0 0 0 0 0999 V2000 + 7.4212 0.1507 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2320 1.0609 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9296 0.3044 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9722 -0.5279 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6221 -1.1731 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7952 -0.4203 1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3538 0.9765 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4407 1.6676 2.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0652 1.0293 2.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8542 1.0368 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8531 -0.2931 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6796 -0.2571 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1805 -0.0567 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9481 -0.1542 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4691 0.0375 -1.4784 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8094 1.4186 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0837 -1.0333 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0919 -0.0896 -2.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2079 -0.5470 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2942 0.7472 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6904 -0.4267 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0827 1.7021 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4608 1.7248 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1182 1.0374 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7018 -0.3493 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3286 0.0785 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7022 -1.3348 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8200 -2.1727 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0268 -1.3264 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9176 -1.0347 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3711 -0.3453 2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8675 0.9375 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2425 1.6075 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2935 2.7066 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9616 1.7197 3.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1647 0.0188 3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4264 1.6213 3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8741 1.2302 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5930 1.8630 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1705 -0.5698 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2296 -1.0896 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2999 0.5351 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5256 -1.2062 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3434 0.9229 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5286 -0.8173 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7978 -1.1389 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6001 0.6127 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4752 1.4824 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8951 1.5495 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3085 2.1694 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7385 -0.8820 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1728 -0.9322 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7773 -2.0144 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6631 0.6862 -3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1743 0.0442 -2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8614 -1.0848 -3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 15 18 1 0 + 1 20 1 0 + 1 21 1 0 + 1 22 1 0 + 2 23 1 0 + 2 24 1 0 + 3 25 1 0 + 3 26 1 0 + 4 27 1 0 + 4 28 1 0 + 5 29 1 0 + 5 30 1 0 + 6 31 1 0 + 6 32 1 0 + 7 33 1 0 + 7 34 1 0 + 8 35 1 0 + 8 36 1 0 + 9 37 1 0 + 9 38 1 0 + 10 39 1 0 + 10 40 1 0 + 11 41 1 0 + 11 42 1 0 + 12 43 1 0 + 12 44 1 0 + 13 45 1 0 + 13 46 1 0 + 14 47 1 0 + 14 48 1 0 + 16 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 17 53 1 0 + 17 54 1 0 + 18 55 1 0 + 18 56 1 0 + 18 57 1 0 +M CHG 2 15 1 19 -1 +M END diff --git a/structures_3d/CXRFDZFCGOPDTD-UHFFFAOYSA-M.xyz b/structures_3d/CXRFDZFCGOPDTD-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ffb90d08b13461139d1e4d52ad5f65e2a7d46b3f --- /dev/null +++ b/structures_3d/CXRFDZFCGOPDTD-UHFFFAOYSA-M.xyz @@ -0,0 +1,59 @@ +57 + +C 7.421180 0.150744 -1.283812 +C 6.231958 1.060921 -1.018847 +C 4.929574 0.304368 -0.745384 +C 4.972160 -0.527897 0.540402 +C 3.622056 -1.173132 0.875102 +C 2.795187 -0.420304 1.924552 +C 2.353816 0.976543 1.486862 +C 1.440653 1.667562 2.502282 +C 0.065152 1.029344 2.731058 +C -0.854178 1.036817 1.503148 +C -0.853092 -0.293099 0.743390 +C -1.679587 -0.257146 -0.546421 +C -3.180489 -0.056680 -0.307705 +C -3.948138 -0.154232 -1.627912 +N -5.469054 0.037451 -1.478393 +C -5.809442 1.418615 -0.930718 +C -6.083742 -1.033261 -0.584457 +C -6.091861 -0.089585 -2.873113 +Br 0.000000 0.000000 0.000000 +H 7.207932 -0.547046 -2.099718 +H 8.294225 0.747219 -1.567677 +H 7.690426 -0.426683 -0.394639 +H 6.082650 1.702095 -1.895800 +H 6.460822 1.724754 -0.177125 +H 4.118209 1.037420 -0.691816 +H 4.701772 -0.349306 -1.596506 +H 5.328610 0.078523 1.381086 +H 5.702229 -1.334804 0.403444 +H 3.819982 -2.172715 1.283627 +H 3.026800 -1.326351 -0.032991 +H 1.917571 -1.034735 2.152704 +H 3.371074 -0.345300 2.855287 +H 1.867538 0.937461 0.506721 +H 3.242466 1.607542 1.367913 +H 1.293487 2.706649 2.181001 +H 1.961570 1.719654 3.466834 +H 0.164719 0.018780 3.141550 +H -0.426432 1.621313 3.514629 +H -1.874144 1.230229 1.856316 +H -0.592978 1.863006 0.831805 +H 0.170465 -0.569821 0.474262 +H -1.229610 -1.089593 1.396855 +H -1.299919 0.535089 -1.203207 +H -1.525560 -1.206153 -1.075203 +H -3.343417 0.922882 0.150353 +H -3.528625 -0.817345 0.398298 +H -3.797777 -1.138933 -2.086743 +H -3.600135 0.612692 -2.330575 +H -5.475177 1.482404 0.107692 +H -6.895117 1.549535 -0.974814 +H -5.308481 2.169416 -1.548455 +H -5.738492 -0.882031 0.441223 +H -7.172766 -0.932167 -0.623428 +H -5.777258 -2.014373 -0.958253 +H -5.663097 0.686192 -3.514626 +H -7.174290 0.044203 -2.785100 +H -5.861425 -1.084832 -3.264956 diff --git a/structures_3d/CXZRDVVUVDYSCQ-UHFFFAOYSA-M.pdb b/structures_3d/CXZRDVVUVDYSCQ-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e99b633cc4c65f4b94bc0d62cfaca171a605d466 --- /dev/null +++ b/structures_3d/CXZRDVVUVDYSCQ-UHFFFAOYSA-M.pdb @@ -0,0 +1,76 @@ +HETATM 1 C1 UNL 1 2.588 -2.407 4.379 1.00 0.00 C +HETATM 2 C2 UNL 1 1.999 -1.023 4.613 1.00 0.00 C +HETATM 3 N1 UNL 1 2.659 -0.019 3.766 1.00 0.00 N +HETATM 4 C3 UNL 1 3.810 0.665 4.377 1.00 0.00 C +HETATM 5 C4 UNL 1 3.376 1.944 5.079 1.00 0.00 C +HETATM 6 C5 UNL 1 2.226 0.269 2.476 1.00 0.00 C +HETATM 7 C6 UNL 1 1.213 -0.471 1.842 1.00 0.00 C +HETATM 8 C7 UNL 1 0.780 -0.180 0.541 1.00 0.00 C +HETATM 9 C8 UNL 1 1.342 0.867 -0.180 1.00 0.00 C +HETATM 10 C9 UNL 1 2.345 1.622 0.414 1.00 0.00 C +HETATM 11 C10 UNL 1 2.773 1.321 1.717 1.00 0.00 C +HETATM 12 C11 UNL 1 0.863 1.140 -1.530 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.108 0.370 -2.047 1.00 0.00 C +HETATM 14 C13 UNL 1 -0.600 0.622 -3.386 1.00 0.00 C +HETATM 15 C14 UNL 1 -1.570 -0.131 -3.925 1.00 0.00 C +HETATM 16 C15 UNL 1 -2.192 -1.275 -3.164 1.00 0.00 C +HETATM 17 N2 UNL 1 -3.139 -2.021 -3.671 1.00 0.00 N1+ +HETATM 18 C16 UNL 1 -3.725 -3.221 -2.959 1.00 0.00 C +HETATM 19 C17 UNL 1 -4.866 -2.782 -2.060 1.00 0.00 C +HETATM 20 C18 UNL 1 -3.760 -1.771 -5.028 1.00 0.00 C +HETATM 21 C19 UNL 1 -2.950 -2.472 -6.103 1.00 0.00 C +HETATM 22 C20 UNL 1 -1.646 -1.497 -1.780 1.00 0.00 C +HETATM 23 C21 UNL 1 -0.676 -0.724 -1.271 1.00 0.00 C +HETATM 24 O1 UNL 1 -0.217 -0.974 0.019 1.00 0.00 O +HETATM 25 CL1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 CL1- +HETATM 26 H1 UNL 1 2.100 -3.139 5.031 1.00 0.00 H +HETATM 27 H2 UNL 1 2.457 -2.734 3.344 1.00 0.00 H +HETATM 28 H3 UNL 1 3.660 -2.420 4.598 1.00 0.00 H +HETATM 29 H4 UNL 1 0.913 -1.028 4.465 1.00 0.00 H +HETATM 30 H5 UNL 1 2.136 -0.762 5.670 1.00 0.00 H +HETATM 31 H6 UNL 1 4.278 0.006 5.119 1.00 0.00 H +HETATM 32 H7 UNL 1 4.600 0.866 3.646 1.00 0.00 H +HETATM 33 H8 UNL 1 4.238 2.430 5.545 1.00 0.00 H +HETATM 34 H9 UNL 1 2.922 2.655 4.382 1.00 0.00 H +HETATM 35 H10 UNL 1 2.641 1.733 5.863 1.00 0.00 H +HETATM 36 H11 UNL 1 0.738 -1.308 2.342 1.00 0.00 H +HETATM 37 H12 UNL 1 2.810 2.451 -0.113 1.00 0.00 H +HETATM 38 H13 UNL 1 3.554 1.956 2.126 1.00 0.00 H +HETATM 39 H14 UNL 1 1.314 1.964 -2.074 1.00 0.00 H +HETATM 40 H15 UNL 1 -0.161 1.438 -3.957 1.00 0.00 H +HETATM 41 H16 UNL 1 -1.884 0.100 -4.935 1.00 0.00 H +HETATM 42 H17 UNL 1 -2.932 -3.737 -2.409 1.00 0.00 H +HETATM 43 H18 UNL 1 -4.083 -3.923 -3.720 1.00 0.00 H +HETATM 44 H19 UNL 1 -5.664 -2.298 -2.634 1.00 0.00 H +HETATM 45 H20 UNL 1 -5.298 -3.650 -1.552 1.00 0.00 H +HETATM 46 H21 UNL 1 -4.534 -2.075 -1.293 1.00 0.00 H +HETATM 47 H22 UNL 1 -4.786 -2.156 -5.006 1.00 0.00 H +HETATM 48 H23 UNL 1 -3.837 -0.693 -5.197 1.00 0.00 H +HETATM 49 H24 UNL 1 -2.913 -3.554 -5.934 1.00 0.00 H +HETATM 50 H25 UNL 1 -1.919 -2.107 -6.142 1.00 0.00 H +HETATM 51 H26 UNL 1 -3.404 -2.301 -7.084 1.00 0.00 H +HETATM 52 H27 UNL 1 -2.037 -2.286 -1.149 1.00 0.00 H +CONECT 1 2 26 27 28 +CONECT 2 3 29 30 +CONECT 3 4 6 +CONECT 4 5 31 32 +CONECT 5 33 34 35 +CONECT 6 7 7 11 +CONECT 7 8 36 +CONECT 8 9 9 24 +CONECT 9 10 12 +CONECT 10 11 11 37 +CONECT 11 38 +CONECT 12 13 13 39 +CONECT 13 14 23 +CONECT 14 15 15 40 +CONECT 15 16 41 +CONECT 16 17 17 22 +CONECT 17 18 20 +CONECT 18 19 42 43 +CONECT 19 44 45 46 +CONECT 20 21 47 48 +CONECT 21 49 50 51 +CONECT 22 23 23 52 +CONECT 23 24 +END diff --git a/structures_3d/CXZRDVVUVDYSCQ-UHFFFAOYSA-M.sdf b/structures_3d/CXZRDVVUVDYSCQ-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..78dc63069b30c97e675fef462ff35257febefd07 --- /dev/null +++ b/structures_3d/CXZRDVVUVDYSCQ-UHFFFAOYSA-M.sdf @@ -0,0 +1,111 @@ + + RDKit 3D + + 52 53 0 0 0 0 0 0 0 0999 V2000 + 2.5875 -2.4066 4.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9989 -1.0225 4.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6595 -0.0188 3.7660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8097 0.6648 4.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3757 1.9440 5.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2262 0.2685 2.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2130 -0.4714 1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7800 -0.1798 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3417 0.8670 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3452 1.6217 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7732 1.3207 1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8633 1.1398 -1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1081 0.3697 -2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5997 0.6217 -3.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5696 -0.1310 -3.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1921 -1.2748 -3.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1392 -2.0208 -3.6711 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7248 -3.2210 -2.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8658 -2.7819 -2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7600 -1.7711 -5.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9504 -2.4720 -6.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6458 -1.4968 -1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6763 -0.7238 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2165 -0.9737 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0999 -3.1389 5.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4571 -2.7342 3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6604 -2.4197 4.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9131 -1.0281 4.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1358 -0.7621 5.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2785 0.0057 5.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6000 0.8662 3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2383 2.4300 5.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9216 2.6552 4.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6408 1.7328 5.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7381 -1.3083 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8104 2.4509 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5535 1.9561 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3145 1.9636 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1612 1.4381 -3.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8839 0.1004 -4.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9323 -3.7365 -2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0832 -3.9231 -3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6635 -2.2976 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2979 -3.6501 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5344 -2.0751 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7855 -2.1564 -5.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8365 -0.6934 -5.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9129 -3.5537 -5.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9189 -2.1075 -6.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4040 -2.3013 -7.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0366 -2.2856 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 3 + 17 18 1 0 + 18 19 1 0 + 17 20 1 0 + 20 21 1 0 + 16 22 1 0 + 22 23 2 0 + 23 24 1 0 + 11 6 1 0 + 24 8 1 0 + 23 13 1 0 + 1 26 1 0 + 1 27 1 0 + 1 28 1 0 + 2 29 1 0 + 2 30 1 0 + 4 31 1 0 + 4 32 1 0 + 5 33 1 0 + 5 34 1 0 + 5 35 1 0 + 7 36 1 0 + 10 37 1 0 + 11 38 1 0 + 12 39 1 0 + 14 40 1 0 + 15 41 1 0 + 18 42 1 0 + 18 43 1 0 + 19 44 1 0 + 19 45 1 0 + 19 46 1 0 + 20 47 1 0 + 20 48 1 0 + 21 49 1 0 + 21 50 1 0 + 21 51 1 0 + 22 52 1 0 +M CHG 2 17 1 25 -1 +M END diff --git a/structures_3d/CXZRDVVUVDYSCQ-UHFFFAOYSA-M.xyz b/structures_3d/CXZRDVVUVDYSCQ-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6cc69142db7d787084357d2671ebff7d1abf2ddb --- /dev/null +++ b/structures_3d/CXZRDVVUVDYSCQ-UHFFFAOYSA-M.xyz @@ -0,0 +1,54 @@ +52 + +C 2.587525 -2.406635 4.379470 +C 1.998890 -1.022546 4.612709 +N 2.659482 -0.018800 3.765971 +C 3.809672 0.664772 4.377357 +C 3.375736 1.943992 5.078753 +C 2.226202 0.268507 2.476207 +C 1.212985 -0.471401 1.841503 +C 0.780003 -0.179803 0.541152 +C 1.341729 0.867007 -0.180433 +C 2.345189 1.621654 0.413700 +C 2.773178 1.320686 1.716799 +C 0.863328 1.139755 -1.530462 +C -0.108131 0.369694 -2.046773 +C -0.599650 0.621708 -3.386202 +C -1.569611 -0.130965 -3.924665 +C -2.192119 -1.274773 -3.164265 +N -3.139152 -2.020767 -3.671104 +C -3.724752 -3.220983 -2.958997 +C -4.865778 -2.781909 -2.060187 +C -3.760050 -1.771083 -5.027778 +C -2.950394 -2.471997 -6.102829 +C -1.645815 -1.496820 -1.780330 +C -0.676334 -0.723786 -1.270567 +O -0.216515 -0.973682 0.019288 +Cl -4.990559 0.713629 -2.431906 +H 2.099923 -3.138882 5.030576 +H 2.457147 -2.734182 3.343692 +H 3.660371 -2.419681 4.598386 +H 0.913120 -1.028097 4.465418 +H 2.135809 -0.762052 5.670120 +H 4.278455 0.005661 5.119388 +H 4.600015 0.866169 3.645694 +H 4.238343 2.429951 5.545271 +H 2.921550 2.655237 4.382397 +H 2.640802 1.732812 5.862563 +H 0.738106 -1.308324 2.341859 +H 2.810418 2.450895 -0.113244 +H 3.553524 1.956099 2.125960 +H 1.314465 1.963632 -2.073668 +H -0.161209 1.438078 -3.956882 +H -1.883948 0.100411 -4.935433 +H -2.932270 -3.736542 -2.409481 +H -4.083179 -3.923110 -3.719990 +H -5.663522 -2.297604 -2.633769 +H -5.297931 -3.650114 -1.552488 +H -4.534445 -2.075096 -1.292683 +H -4.785536 -2.156388 -5.005950 +H -3.836548 -0.693382 -5.196584 +H -2.912944 -3.553748 -5.934433 +H -1.918868 -2.107486 -6.142027 +H -3.404024 -2.301297 -7.084347 +H -2.036576 -2.285567 -1.149412 diff --git a/structures_3d/CYNYIHKIEHGYOZ-UHFFFAOYSA-N.pdb b/structures_3d/CYNYIHKIEHGYOZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0c108e059e723ef8b29b229670891e1f326af251 --- /dev/null +++ b/structures_3d/CYNYIHKIEHGYOZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,15 @@ +HETATM 1 C1 UNL 1 -1.237 0.290 0.278 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.117 -0.439 -0.453 1.00 0.00 C +HETATM 3 C3 UNL 1 1.260 -0.149 0.120 1.00 0.00 C +HETATM 4 BR1 UNL 1 1.858 1.643 -0.347 1.00 0.00 BR +HETATM 5 H1 UNL 1 -2.208 -0.011 -0.129 1.00 0.00 H +HETATM 6 H2 UNL 1 -1.153 1.375 0.169 1.00 0.00 H +HETATM 7 H3 UNL 1 -1.230 0.049 1.345 1.00 0.00 H +HETATM 8 H4 UNL 1 -0.306 -1.516 -0.371 1.00 0.00 H +HETATM 9 H5 UNL 1 -0.156 -0.190 -1.520 1.00 0.00 H +HETATM 10 H6 UNL 1 2.007 -0.828 -0.302 1.00 0.00 H +HETATM 11 H7 UNL 1 1.283 -0.225 1.211 1.00 0.00 H +CONECT 1 2 5 6 7 +CONECT 2 3 8 9 +CONECT 3 4 10 11 +END diff --git a/structures_3d/CYNYIHKIEHGYOZ-UHFFFAOYSA-N.sdf b/structures_3d/CYNYIHKIEHGYOZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..37fc903aa375719f2ac9e859468950092c4505a5 --- /dev/null +++ b/structures_3d/CYNYIHKIEHGYOZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,26 @@ + + RDKit 3D + + 11 10 0 0 0 0 0 0 0 0999 V2000 + -1.2371 0.2900 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1173 -0.4385 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2600 -0.1495 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8578 1.6431 -0.3467 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2080 -0.0108 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1532 1.3752 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2299 0.0489 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3059 -1.5157 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1557 -0.1900 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0066 -0.8281 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2829 -0.2247 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 1 6 1 0 + 1 7 1 0 + 2 8 1 0 + 2 9 1 0 + 3 10 1 0 + 3 11 1 0 +M END diff --git a/structures_3d/CYNYIHKIEHGYOZ-UHFFFAOYSA-N.xyz b/structures_3d/CYNYIHKIEHGYOZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..03fcf3ee455ac76e0af65289b3a0208fa1e83476 --- /dev/null +++ b/structures_3d/CYNYIHKIEHGYOZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,13 @@ +11 + +C -1.237127 0.290044 0.277613 +C -0.117306 -0.438528 -0.453379 +C 1.259972 -0.149466 0.120231 +Br 1.857785 1.643104 -0.346709 +H -2.208015 -0.010820 -0.129182 +H -1.153227 1.375245 0.168950 +H -1.229928 0.048939 1.345447 +H -0.305902 -1.515723 -0.371483 +H -0.155711 -0.189968 -1.520424 +H 2.006566 -0.828117 -0.301803 +H 1.282894 -0.224708 1.210738 diff --git a/structures_3d/CYVIEXOWAMXCEW-UHFFFAOYSA-N.pdb b/structures_3d/CYVIEXOWAMXCEW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d9f03157c0ddfcb0931bc22ca820763ffb61d65e --- /dev/null +++ b/structures_3d/CYVIEXOWAMXCEW-UHFFFAOYSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 N1 UNL 1 6.270 -2.590 -0.563 1.00 0.00 N +HETATM 2 C1 UNL 1 6.389 -1.302 0.112 1.00 0.00 C +HETATM 3 C2 UNL 1 5.091 -0.539 0.067 1.00 0.00 C +HETATM 4 C3 UNL 1 4.803 0.313 -1.006 1.00 0.00 C +HETATM 5 C4 UNL 1 3.588 0.999 -1.062 1.00 0.00 C +HETATM 6 C5 UNL 1 2.636 0.844 -0.049 1.00 0.00 C +HETATM 7 C6 UNL 1 2.917 -0.019 1.019 1.00 0.00 C +HETATM 8 C7 UNL 1 4.132 -0.705 1.075 1.00 0.00 C +HETATM 9 C8 UNL 1 1.315 1.577 -0.112 1.00 0.00 C +HETATM 10 C9 UNL 1 0.253 0.847 -0.954 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.161 1.381 -0.629 1.00 0.00 C +HETATM 12 O1 UNL 1 -1.379 2.390 0.033 1.00 0.00 O +HETATM 13 N2 UNL 1 -2.170 0.629 -1.210 1.00 0.00 N +HETATM 14 C11 UNL 1 -3.552 0.864 -0.834 1.00 0.00 C +HETATM 15 C12 UNL 1 -3.934 -0.080 0.311 1.00 0.00 C +HETATM 16 O2 UNL 1 -3.368 -1.157 0.490 1.00 0.00 O +HETATM 17 N3 UNL 1 -4.989 0.358 1.080 1.00 0.00 N +HETATM 18 C13 UNL 1 -5.595 -0.519 2.072 1.00 0.00 C +HETATM 19 C14 UNL 1 -6.759 -1.327 1.512 1.00 0.00 C +HETATM 20 O3 UNL 1 -7.379 -2.193 2.108 1.00 0.00 O +HETATM 21 O4 UNL 1 -7.136 -0.966 0.264 1.00 0.00 O +HETATM 22 N4 UNL 1 0.484 1.007 -2.412 1.00 0.00 N +HETATM 23 H1 UNL 1 5.963 -2.422 -1.521 1.00 0.00 H +HETATM 24 H2 UNL 1 5.509 -3.111 -0.128 1.00 0.00 H +HETATM 25 H3 UNL 1 7.187 -0.715 -0.357 1.00 0.00 H +HETATM 26 H4 UNL 1 6.697 -1.461 1.152 1.00 0.00 H +HETATM 27 H5 UNL 1 5.524 0.445 -1.810 1.00 0.00 H +HETATM 28 H6 UNL 1 3.383 1.650 -1.910 1.00 0.00 H +HETATM 29 H7 UNL 1 2.191 -0.163 1.816 1.00 0.00 H +HETATM 30 H8 UNL 1 4.327 -1.371 1.913 1.00 0.00 H +HETATM 31 H9 UNL 1 0.950 1.714 0.915 1.00 0.00 H +HETATM 32 H10 UNL 1 1.479 2.596 -0.489 1.00 0.00 H +HETATM 33 H11 UNL 1 0.263 -0.224 -0.715 1.00 0.00 H +HETATM 34 H12 UNL 1 -1.937 -0.337 -1.417 1.00 0.00 H +HETATM 35 H13 UNL 1 -4.178 0.625 -1.698 1.00 0.00 H +HETATM 36 H14 UNL 1 -3.707 1.907 -0.542 1.00 0.00 H +HETATM 37 H15 UNL 1 -5.578 1.090 0.702 1.00 0.00 H +HETATM 38 H16 UNL 1 -5.980 0.122 2.870 1.00 0.00 H +HETATM 39 H17 UNL 1 -4.846 -1.210 2.469 1.00 0.00 H +HETATM 40 H18 UNL 1 -7.875 -1.579 0.065 1.00 0.00 H +HETATM 41 H19 UNL 1 0.488 2.005 -2.627 1.00 0.00 H +HETATM 42 H20 UNL 1 -0.318 0.625 -2.914 1.00 0.00 H +CONECT 1 2 23 24 +CONECT 2 3 25 26 +CONECT 3 4 8 8 +CONECT 4 5 5 27 +CONECT 5 6 28 +CONECT 6 7 7 9 +CONECT 7 8 29 +CONECT 8 30 +CONECT 9 10 31 32 +CONECT 10 11 22 33 +CONECT 11 12 12 13 +CONECT 13 14 34 +CONECT 14 15 35 36 +CONECT 15 16 16 17 +CONECT 17 18 37 +CONECT 18 19 38 39 +CONECT 19 20 20 21 +CONECT 21 40 +CONECT 22 41 42 +END diff --git a/structures_3d/CYVIEXOWAMXCEW-UHFFFAOYSA-N.sdf b/structures_3d/CYVIEXOWAMXCEW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..12848466b2726b32ff12e83682e1b607f60223f5 --- /dev/null +++ b/structures_3d/CYVIEXOWAMXCEW-UHFFFAOYSA-N.sdf @@ -0,0 +1,89 @@ + + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + 6.2695 -2.5895 -0.5631 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3895 -1.3022 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0914 -0.5394 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8034 0.3128 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5882 0.9993 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6358 0.8441 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9168 -0.0186 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1324 -0.7049 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3145 1.5773 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2529 0.8465 -0.9544 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1608 1.3808 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3786 2.3905 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1699 0.6291 -1.2102 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5520 0.8639 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9335 -0.0796 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3679 -1.1569 0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9888 0.3584 1.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5951 -0.5187 2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7587 -1.3267 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3794 -2.1927 2.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1356 -0.9664 0.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4836 1.0072 -2.4124 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9631 -2.4224 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5093 -3.1114 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1873 -0.7148 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6971 -1.4609 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5241 0.4453 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3834 1.6499 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1906 -0.1629 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3273 -1.3714 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9495 1.7137 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4791 2.5957 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2630 -0.2241 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9373 -0.3371 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1785 0.6254 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7067 1.9067 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5779 1.0899 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9796 0.1222 2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8463 -1.2096 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8754 -1.5793 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4878 2.0055 -2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3179 0.6253 -2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 10 22 1 0 + 8 3 2 0 + 1 23 1 0 + 1 24 1 0 + 2 25 1 0 + 2 26 1 0 + 4 27 1 0 + 5 28 1 0 + 7 29 1 0 + 8 30 1 0 + 9 31 1 0 + 9 32 1 0 + 10 33 1 6 + 13 34 1 0 + 14 35 1 0 + 14 36 1 0 + 17 37 1 0 + 18 38 1 0 + 18 39 1 0 + 21 40 1 0 + 22 41 1 0 + 22 42 1 0 +M END diff --git a/structures_3d/CYVIEXOWAMXCEW-UHFFFAOYSA-N.xyz b/structures_3d/CYVIEXOWAMXCEW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..964731f0374781be8607fced5d40058272d06b5a --- /dev/null +++ b/structures_3d/CYVIEXOWAMXCEW-UHFFFAOYSA-N.xyz @@ -0,0 +1,44 @@ +42 + +N 6.269500 -2.589547 -0.563060 +C 6.389481 -1.302186 0.112305 +C 5.091371 -0.539425 0.067485 +C 4.803405 0.312819 -1.006433 +C 3.588222 0.999330 -1.062284 +C 2.635790 0.844150 -0.048518 +C 2.916844 -0.018627 1.018685 +C 4.132388 -0.704918 1.075283 +C 1.314544 1.577272 -0.111682 +C 0.252925 0.846515 -0.954429 +C -1.160819 1.380773 -0.629314 +O -1.378594 2.390493 0.032558 +N -2.169937 0.629138 -1.210173 +C -3.551972 0.863912 -0.833557 +C -3.933536 -0.079561 0.310589 +O -3.367947 -1.156869 0.490122 +N -4.988837 0.358381 1.080051 +C -5.595068 -0.518749 2.071745 +C -6.758651 -1.326651 1.512055 +O -7.379432 -2.192737 2.108498 +O -7.135633 -0.966411 0.264382 +N 0.483620 1.007236 -2.412376 +H 5.963131 -2.422351 -1.521056 +H 5.509336 -3.111438 -0.128318 +H 7.187347 -0.714845 -0.356531 +H 6.697128 -1.460913 1.152256 +H 5.524058 0.445340 -1.810277 +H 3.383394 1.649917 -1.909716 +H 2.190603 -0.162909 1.815628 +H 4.327336 -1.371391 1.912601 +H 0.949533 1.713707 0.915410 +H 1.479078 2.595730 -0.489358 +H 0.263034 -0.224146 -0.714631 +H -1.937269 -0.337127 -1.417376 +H -4.178463 0.625423 -1.697934 +H -3.706674 1.906690 -0.541925 +H -5.577884 1.089913 0.702028 +H -5.979572 0.122188 2.870007 +H -4.846319 -1.209589 2.469304 +H -7.875419 -1.579309 0.064755 +H 0.487814 2.005467 -2.627181 +H -0.317860 0.625309 -2.914244 diff --git a/structures_3d/CZMAIROVPAYCMU-UHFFFAOYSA-N.pdb b/structures_3d/CZMAIROVPAYCMU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ec56b1afe7edf1c1e1f45f94780898b8e1528b65 --- /dev/null +++ b/structures_3d/CZMAIROVPAYCMU-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 LA1 UNL 1 0.000 0.000 0.000 1.00 0.00 LA3+ +END diff --git a/structures_3d/CZMAIROVPAYCMU-UHFFFAOYSA-N.sdf b/structures_3d/CZMAIROVPAYCMU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dc8dd5e4e87fde2170c8ee996da315b3923beae0 --- /dev/null +++ b/structures_3d/CZMAIROVPAYCMU-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 La 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 3 +M END diff --git a/structures_3d/CZMAIROVPAYCMU-UHFFFAOYSA-N.xyz b/structures_3d/CZMAIROVPAYCMU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e543b6ade680b1756564053e09cea364c42cd0eb --- /dev/null +++ b/structures_3d/CZMAIROVPAYCMU-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +La 0.000000 0.000000 0.000000 diff --git a/structures_3d/DAJHNZRIVATCPY-OWXUAUEKSA-L.pdb b/structures_3d/DAJHNZRIVATCPY-OWXUAUEKSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..db80554c7ba7858ee9493754924e51f44fa2ce70 --- /dev/null +++ b/structures_3d/DAJHNZRIVATCPY-OWXUAUEKSA-L.pdb @@ -0,0 +1,260 @@ +HETATM 1 O1 UNL 1 -6.351 -3.455 1.622 1.00 0.00 O +HETATM 2 C1 UNL 1 -6.658 -2.420 0.957 1.00 0.00 C +HETATM 3 N1 UNL 1 -7.976 -2.012 0.533 1.00 0.00 N +HETATM 4 C2 UNL 1 -9.187 -2.585 1.118 1.00 0.00 C +HETATM 5 C3 UNL 1 -10.345 -1.692 1.070 1.00 0.00 C +HETATM 6 C4 UNL 1 -11.555 -2.375 1.069 1.00 0.00 C +HETATM 7 O2 UNL 1 -11.746 -3.694 1.068 1.00 0.00 O +HETATM 8 C5 UNL 1 -11.974 -4.744 0.265 1.00 0.00 C +HETATM 9 C6 UNL 1 -11.036 -5.129 -0.828 1.00 0.00 C +HETATM 10 N2 UNL 1 -10.842 -4.118 -1.813 1.00 0.00 N +HETATM 11 N3 UNL 1 -11.131 -4.309 -2.991 1.00 0.00 N1+ +HETATM 12 N4 UNL 1 -11.434 -4.485 -4.170 1.00 0.00 N1- +HETATM 13 C7 UNL 1 -12.703 -1.554 1.067 1.00 0.00 C +HETATM 14 C8 UNL 1 -13.967 -2.115 1.085 1.00 0.00 C +HETATM 15 C9 UNL 1 -15.127 -1.354 1.098 1.00 0.00 C +HETATM 16 C10 UNL 1 -15.048 0.008 1.093 1.00 0.00 C +HETATM 17 C11 UNL 1 -13.782 0.572 1.075 1.00 0.00 C +HETATM 18 C12 UNL 1 -12.626 -0.186 1.062 1.00 0.00 C +HETATM 19 C13 UNL 1 -11.420 0.468 1.060 1.00 0.00 C +HETATM 20 O3 UNL 1 -11.435 1.852 1.051 1.00 0.00 O +HETATM 21 C14 UNL 1 -11.437 2.520 -0.192 1.00 0.00 C +HETATM 22 C15 UNL 1 -11.479 4.018 0.120 1.00 0.00 C +HETATM 23 C16 UNL 1 -10.274 4.381 0.933 1.00 0.00 C +HETATM 24 S1 UNL 1 -10.396 6.145 1.260 1.00 0.00 S +HETATM 25 O4 UNL 1 -9.207 6.591 2.070 1.00 0.00 O +HETATM 26 O5 UNL 1 -11.816 6.431 2.106 1.00 0.00 O +HETATM 27 NA1 UNL 1 -13.254 7.224 0.903 1.00 0.00 NA +HETATM 28 O6 UNL 1 -10.432 6.805 -0.085 1.00 0.00 O +HETATM 29 C17 UNL 1 -10.279 -0.299 1.067 1.00 0.00 C +HETATM 30 C18 UNL 1 -9.075 0.586 1.126 1.00 0.00 C +HETATM 31 N5 UNL 1 -8.134 0.320 0.075 1.00 0.00 N +HETATM 32 C19 UNL 1 -7.863 -0.995 -0.496 1.00 0.00 C +HETATM 33 C20 UNL 1 -8.667 -1.255 -1.722 1.00 0.00 C +HETATM 34 N6 UNL 1 -5.746 -1.407 0.470 1.00 0.00 N +HETATM 35 C21 UNL 1 -4.557 -1.195 1.272 1.00 0.00 C +HETATM 36 N7 UNL 1 -3.371 -0.932 0.525 1.00 0.00 N +HETATM 37 C22 UNL 1 -3.064 -0.393 -0.793 1.00 0.00 C +HETATM 38 C23 UNL 1 -1.584 -0.108 -0.801 1.00 0.00 C +HETATM 39 N8 UNL 1 -1.044 -0.872 0.279 1.00 0.00 N +HETATM 40 C24 UNL 1 0.280 -1.322 0.658 1.00 0.00 C +HETATM 41 C25 UNL 1 -2.120 -1.236 1.130 1.00 0.00 C +HETATM 42 O7 UNL 1 -1.985 -1.757 2.270 1.00 0.00 O +HETATM 43 C26 UNL 1 -6.376 -0.919 -0.735 1.00 0.00 C +HETATM 44 C27 UNL 1 -6.052 -1.739 -1.938 1.00 0.00 C +HETATM 45 N9 UNL 1 -6.108 0.505 -0.958 1.00 0.00 N +HETATM 46 C28 UNL 1 -5.014 1.330 -1.431 1.00 0.00 C +HETATM 47 N10 UNL 1 -3.726 0.849 -1.042 1.00 0.00 N +HETATM 48 C29 UNL 1 -2.737 1.867 -0.809 1.00 0.00 C +HETATM 49 N11 UNL 1 -1.467 1.304 -0.621 1.00 0.00 N +HETATM 50 C30 UNL 1 -0.380 2.228 -0.304 1.00 0.00 C +HETATM 51 N12 UNL 1 0.909 1.562 -0.393 1.00 0.00 N +HETATM 52 C31 UNL 1 2.016 2.089 0.326 1.00 0.00 C +HETATM 53 N13 UNL 1 3.175 1.293 0.060 1.00 0.00 N +HETATM 54 C32 UNL 1 4.237 1.436 1.024 1.00 0.00 C +HETATM 55 N14 UNL 1 5.557 1.171 0.480 1.00 0.00 N +HETATM 56 C33 UNL 1 6.653 1.822 1.159 1.00 0.00 C +HETATM 57 N15 UNL 1 7.782 0.984 0.984 1.00 0.00 N +HETATM 58 C34 UNL 1 8.967 0.932 1.837 1.00 0.00 C +HETATM 59 C35 UNL 1 10.063 0.147 1.233 1.00 0.00 C +HETATM 60 C36 UNL 1 9.963 -1.179 0.825 1.00 0.00 C +HETATM 61 C37 UNL 1 11.039 -1.880 0.334 1.00 0.00 C +HETATM 62 O8 UNL 1 11.017 -3.189 -0.082 1.00 0.00 O +HETATM 63 C38 UNL 1 11.294 -4.326 0.671 1.00 0.00 C +HETATM 64 C39 UNL 1 10.438 -4.575 1.863 1.00 0.00 C +HETATM 65 N16 UNL 1 10.938 -5.821 2.477 1.00 0.00 N +HETATM 66 N17 UNL 1 10.801 -6.861 1.808 1.00 0.00 N1+ +HETATM 67 N18 UNL 1 10.654 -7.894 1.163 1.00 0.00 N1- +HETATM 68 C40 UNL 1 12.241 -1.204 0.258 1.00 0.00 C +HETATM 69 C41 UNL 1 12.329 0.124 0.667 1.00 0.00 C +HETATM 70 C42 UNL 1 13.562 0.710 0.581 1.00 0.00 C +HETATM 71 C43 UNL 1 14.679 0.056 0.115 1.00 0.00 C +HETATM 72 C44 UNL 1 14.607 -1.243 -0.291 1.00 0.00 C +HETATM 73 C45 UNL 1 13.365 -1.863 -0.211 1.00 0.00 C +HETATM 74 C46 UNL 1 11.287 0.837 1.153 1.00 0.00 C +HETATM 75 O9 UNL 1 11.249 2.147 1.576 1.00 0.00 O +HETATM 76 C47 UNL 1 10.928 3.266 0.837 1.00 0.00 C +HETATM 77 C48 UNL 1 11.743 3.764 -0.277 1.00 0.00 C +HETATM 78 C49 UNL 1 13.078 4.342 0.005 1.00 0.00 C +HETATM 79 S2 UNL 1 13.785 4.796 -1.592 1.00 0.00 S +HETATM 80 O10 UNL 1 13.824 3.528 -2.405 1.00 0.00 O +HETATM 81 O11 UNL 1 15.294 5.460 -1.407 1.00 0.00 O +HETATM 82 NA2 UNL 1 15.418 6.465 0.356 1.00 0.00 NA +HETATM 83 O12 UNL 1 12.840 5.758 -2.242 1.00 0.00 O +HETATM 84 O13 UNL 1 6.641 2.910 1.786 1.00 0.00 O +HETATM 85 O14 UNL 1 1.963 3.096 1.072 1.00 0.00 O +HETATM 86 C50 UNL 1 1.395 0.391 -1.091 1.00 0.00 C +HETATM 87 C51 UNL 1 2.896 0.571 -1.139 1.00 0.00 C +HETATM 88 N19 UNL 1 3.348 -0.792 -1.151 1.00 0.00 N +HETATM 89 C52 UNL 1 4.555 -1.418 -1.653 1.00 0.00 C +HETATM 90 N20 UNL 1 5.643 -0.868 -0.830 1.00 0.00 N +HETATM 91 C53 UNL 1 6.183 0.425 -0.588 1.00 0.00 C +HETATM 92 C54 UNL 1 6.159 1.327 -1.802 1.00 0.00 C +HETATM 93 C55 UNL 1 7.585 0.147 -0.183 1.00 0.00 C +HETATM 94 C56 UNL 1 8.492 0.437 -1.325 1.00 0.00 C +HETATM 95 N21 UNL 1 7.619 -1.266 0.203 1.00 0.00 N +HETATM 96 C57 UNL 1 8.739 -2.026 0.788 1.00 0.00 C +HETATM 97 C58 UNL 1 6.358 -1.863 -0.068 1.00 0.00 C +HETATM 98 O15 UNL 1 5.936 -3.004 0.269 1.00 0.00 O +HETATM 99 N22 UNL 1 1.259 -0.809 -0.289 1.00 0.00 N +HETATM 100 C59 UNL 1 2.374 -1.629 -0.537 1.00 0.00 C +HETATM 101 O16 UNL 1 2.516 -2.840 -0.285 1.00 0.00 O +HETATM 102 O17 UNL 1 -2.969 3.113 -0.776 1.00 0.00 O +HETATM 103 C60 UNL 1 -7.301 1.228 -0.589 1.00 0.00 C +HETATM 104 O18 UNL 1 -7.580 2.433 -0.800 1.00 0.00 O +HETATM 105 H1 UNL 1 -9.304 -3.583 0.701 1.00 0.00 H +HETATM 106 H2 UNL 1 -8.948 -2.745 2.206 1.00 0.00 H +HETATM 107 H3 UNL 1 -12.119 -5.661 0.949 1.00 0.00 H +HETATM 108 H4 UNL 1 -13.017 -4.710 -0.218 1.00 0.00 H +HETATM 109 H5 UNL 1 -11.457 -6.053 -1.350 1.00 0.00 H +HETATM 110 H6 UNL 1 -10.089 -5.496 -0.400 1.00 0.00 H +HETATM 111 H7 UNL 1 -14.124 -3.186 1.103 1.00 0.00 H +HETATM 112 H8 UNL 1 -16.115 -1.838 1.112 1.00 0.00 H +HETATM 113 H9 UNL 1 -15.957 0.592 1.103 1.00 0.00 H +HETATM 114 H10 UNL 1 -13.761 1.657 1.080 1.00 0.00 H +HETATM 115 H11 UNL 1 -12.384 2.240 -0.734 1.00 0.00 H +HETATM 116 H12 UNL 1 -10.583 2.281 -0.846 1.00 0.00 H +HETATM 117 H13 UNL 1 -12.379 4.232 0.721 1.00 0.00 H +HETATM 118 H14 UNL 1 -11.497 4.537 -0.868 1.00 0.00 H +HETATM 119 H15 UNL 1 -10.295 3.813 1.871 1.00 0.00 H +HETATM 120 H16 UNL 1 -9.334 4.146 0.415 1.00 0.00 H +HETATM 121 H17 UNL 1 -8.548 0.420 2.110 1.00 0.00 H +HETATM 122 H18 UNL 1 -9.386 1.638 1.063 1.00 0.00 H +HETATM 123 H19 UNL 1 -8.193 -0.767 -2.616 1.00 0.00 H +HETATM 124 H20 UNL 1 -9.644 -0.724 -1.612 1.00 0.00 H +HETATM 125 H21 UNL 1 -8.804 -2.313 -1.944 1.00 0.00 H +HETATM 126 H22 UNL 1 -4.733 -0.321 1.958 1.00 0.00 H +HETATM 127 H23 UNL 1 -4.430 -2.060 1.986 1.00 0.00 H +HETATM 128 H24 UNL 1 -3.255 -1.198 -1.500 1.00 0.00 H +HETATM 129 H25 UNL 1 -1.168 -0.445 -1.770 1.00 0.00 H +HETATM 130 H26 UNL 1 0.520 -0.873 1.660 1.00 0.00 H +HETATM 131 H27 UNL 1 0.294 -2.426 0.712 1.00 0.00 H +HETATM 132 H28 UNL 1 -6.861 -2.317 -2.365 1.00 0.00 H +HETATM 133 H29 UNL 1 -5.531 -1.076 -2.665 1.00 0.00 H +HETATM 134 H30 UNL 1 -5.266 -2.487 -1.633 1.00 0.00 H +HETATM 135 H31 UNL 1 -5.149 2.361 -1.032 1.00 0.00 H +HETATM 136 H32 UNL 1 -5.100 1.427 -2.553 1.00 0.00 H +HETATM 137 H33 UNL 1 -0.343 3.058 -1.039 1.00 0.00 H +HETATM 138 H34 UNL 1 -0.517 2.670 0.693 1.00 0.00 H +HETATM 139 H35 UNL 1 4.078 0.673 1.837 1.00 0.00 H +HETATM 140 H36 UNL 1 4.209 2.412 1.545 1.00 0.00 H +HETATM 141 H37 UNL 1 8.693 0.322 2.776 1.00 0.00 H +HETATM 142 H38 UNL 1 9.288 1.883 2.240 1.00 0.00 H +HETATM 143 H39 UNL 1 11.173 -5.205 -0.033 1.00 0.00 H +HETATM 144 H40 UNL 1 12.352 -4.408 1.005 1.00 0.00 H +HETATM 145 H41 UNL 1 9.353 -4.707 1.622 1.00 0.00 H +HETATM 146 H42 UNL 1 10.575 -3.782 2.624 1.00 0.00 H +HETATM 147 H43 UNL 1 13.666 1.705 0.910 1.00 0.00 H +HETATM 148 H44 UNL 1 15.637 0.597 0.075 1.00 0.00 H +HETATM 149 H45 UNL 1 15.491 -1.749 -0.657 1.00 0.00 H +HETATM 150 H46 UNL 1 13.348 -2.897 -0.546 1.00 0.00 H +HETATM 151 H47 UNL 1 10.767 4.158 1.535 1.00 0.00 H +HETATM 152 H48 UNL 1 9.898 3.047 0.372 1.00 0.00 H +HETATM 153 H49 UNL 1 11.812 3.023 -1.134 1.00 0.00 H +HETATM 154 H50 UNL 1 11.142 4.606 -0.759 1.00 0.00 H +HETATM 155 H51 UNL 1 13.768 3.851 0.654 1.00 0.00 H +HETATM 156 H52 UNL 1 12.873 5.349 0.507 1.00 0.00 H +HETATM 157 H53 UNL 1 1.069 0.297 -2.125 1.00 0.00 H +HETATM 158 H54 UNL 1 3.152 1.125 -2.063 1.00 0.00 H +HETATM 159 H55 UNL 1 4.474 -2.499 -1.553 1.00 0.00 H +HETATM 160 H56 UNL 1 4.688 -1.095 -2.718 1.00 0.00 H +HETATM 161 H57 UNL 1 5.317 2.078 -1.706 1.00 0.00 H +HETATM 162 H58 UNL 1 6.073 0.788 -2.749 1.00 0.00 H +HETATM 163 H59 UNL 1 7.059 1.972 -1.850 1.00 0.00 H +HETATM 164 H60 UNL 1 7.962 0.216 -2.300 1.00 0.00 H +HETATM 165 H61 UNL 1 9.361 -0.259 -1.357 1.00 0.00 H +HETATM 166 H62 UNL 1 8.946 1.450 -1.310 1.00 0.00 H +HETATM 167 H63 UNL 1 8.507 -2.402 1.787 1.00 0.00 H +HETATM 168 H64 UNL 1 8.910 -2.902 0.120 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 34 +CONECT 3 4 32 +CONECT 4 5 105 106 +CONECT 5 6 6 29 +CONECT 6 7 13 +CONECT 7 8 +CONECT 8 9 107 108 +CONECT 9 10 109 110 +CONECT 10 11 11 +CONECT 11 12 12 +CONECT 13 14 14 18 +CONECT 14 15 111 +CONECT 15 16 16 112 +CONECT 16 17 113 +CONECT 17 18 18 114 +CONECT 18 19 +CONECT 19 20 29 29 +CONECT 20 21 +CONECT 21 22 115 116 +CONECT 22 23 117 118 +CONECT 23 24 119 120 +CONECT 24 25 25 26 28 +CONECT 24 28 +CONECT 26 27 +CONECT 29 30 +CONECT 30 31 121 122 +CONECT 31 32 103 +CONECT 32 33 43 +CONECT 33 123 124 125 +CONECT 34 35 43 +CONECT 35 36 126 127 +CONECT 36 37 41 +CONECT 37 38 47 128 +CONECT 38 39 49 129 +CONECT 39 40 41 +CONECT 40 99 130 131 +CONECT 41 42 42 +CONECT 43 44 45 +CONECT 44 132 133 134 +CONECT 45 46 103 +CONECT 46 47 135 136 +CONECT 47 48 +CONECT 48 49 102 102 +CONECT 49 50 +CONECT 50 51 137 138 +CONECT 51 52 86 +CONECT 52 53 85 85 +CONECT 53 54 87 +CONECT 54 55 139 140 +CONECT 55 56 91 +CONECT 56 57 84 84 +CONECT 57 58 93 +CONECT 58 59 141 142 +CONECT 59 60 74 74 +CONECT 60 61 61 96 +CONECT 61 62 68 +CONECT 62 63 +CONECT 63 64 143 144 +CONECT 64 65 145 146 +CONECT 65 66 66 +CONECT 66 67 67 +CONECT 68 69 73 73 +CONECT 69 70 70 74 +CONECT 70 71 147 +CONECT 71 72 72 148 +CONECT 72 73 149 +CONECT 73 150 +CONECT 74 75 +CONECT 75 76 +CONECT 76 77 151 152 +CONECT 77 78 153 154 +CONECT 78 79 155 156 +CONECT 79 80 80 81 83 +CONECT 79 83 +CONECT 81 82 +CONECT 86 87 99 157 +CONECT 87 88 158 +CONECT 88 89 100 +CONECT 89 90 159 160 +CONECT 90 91 97 +CONECT 91 92 93 +CONECT 92 161 162 163 +CONECT 93 94 95 +CONECT 94 164 165 166 +CONECT 95 96 97 +CONECT 96 167 168 +CONECT 97 98 98 +CONECT 99 100 +CONECT 100 101 101 +CONECT 103 104 104 +END diff --git a/structures_3d/DAJHNZRIVATCPY-OWXUAUEKSA-L.sdf b/structures_3d/DAJHNZRIVATCPY-OWXUAUEKSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8b001241e0bc6d3d1c41427f949d0e7ae6f2112e --- /dev/null +++ b/structures_3d/DAJHNZRIVATCPY-OWXUAUEKSA-L.sdf @@ -0,0 +1,358 @@ + + RDKit 3D + +168184 0 0 0 0 0 0 0 0999 V2000 + -6.3508 -3.4552 1.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6578 -2.4199 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9758 -2.0124 0.5326 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1868 -2.5852 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3449 -1.6922 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5547 -2.3748 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7459 -3.6936 1.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9739 -4.7441 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0361 -5.1291 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8424 -4.1179 -1.8130 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1310 -4.3086 -2.9915 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4343 -4.4848 -4.1702 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7028 -1.5543 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.9675 -2.1146 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.1267 -1.3539 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.0481 0.0084 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7822 0.5722 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.6265 -0.1863 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4203 0.4683 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4355 1.8517 1.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4366 2.5199 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4785 4.0181 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2741 4.3814 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3956 6.1449 1.2597 S 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2068 6.5907 2.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8155 6.4313 2.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 + -13.2541 7.2238 0.9027 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -10.4318 6.8055 -0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2790 -0.2992 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0750 0.5858 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1340 0.3197 0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8634 -0.9947 -0.4963 C 0 0 2 0 0 0 0 0 0 0 0 0 + -8.6665 -1.2548 -1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7457 -1.4068 0.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5570 -1.1947 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3707 -0.9316 0.5247 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0636 -0.3932 -0.7933 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5841 -0.1084 -0.8006 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0444 -0.8720 0.2787 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2804 -1.3222 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1201 -1.2356 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9854 -1.7574 2.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3759 -0.9192 -0.7349 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.0520 -1.7388 -1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1080 0.5045 -0.9576 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0138 1.3296 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7265 0.8490 -1.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7372 1.8672 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4675 1.3042 -0.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3795 2.2283 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9088 1.5616 -0.3933 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0159 2.0892 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1751 1.2927 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2371 1.4356 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5573 1.1707 0.4801 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6533 1.8220 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7825 0.9835 0.9843 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9669 0.9317 1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0631 0.1469 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9629 -1.1788 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0392 -1.8799 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0171 -3.1892 -0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2939 -4.3258 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4383 -4.5751 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9378 -5.8213 2.4773 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8008 -6.8610 1.8077 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6535 -7.8942 1.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2415 -1.2042 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3288 0.1238 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5618 0.7099 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6795 0.0557 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6073 -1.2426 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3645 -1.8633 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2871 0.8375 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2492 2.1469 1.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9277 3.2655 0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7427 3.7637 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0784 4.3417 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7850 4.7959 -1.5918 S 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8242 3.5279 -2.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2938 5.4602 -1.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4177 6.4652 0.3562 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 12.8403 5.7584 -2.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6411 2.9099 1.7857 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9634 3.0964 1.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3954 0.3913 -1.0909 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8959 0.5712 -1.1392 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3478 -0.7916 -1.1512 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5551 -1.4177 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6426 -0.8683 -0.8296 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1831 0.4253 -0.5883 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.1591 1.3269 -1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5845 0.1473 -0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4919 0.4370 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6187 -1.2664 0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7385 -2.0259 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3581 -1.8635 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9356 -3.0036 0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2587 -0.8088 -0.2894 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3741 -1.6292 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5158 -2.8400 -0.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9693 3.1126 -0.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3006 1.2283 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5798 2.4331 -0.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3042 -3.5831 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9478 -2.7452 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1190 -5.6608 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0166 -4.7103 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4571 -6.0527 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0890 -5.4956 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.1239 -3.1859 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.1149 -1.8383 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -15.9572 0.5918 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7613 1.6570 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3842 2.2399 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5829 2.2810 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3788 4.2319 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4965 4.5365 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2948 3.8127 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3336 4.1460 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5477 0.4202 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3861 1.6377 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1929 -0.7675 -2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6445 -0.7240 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8043 -2.3131 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7327 -0.3213 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4297 -2.0600 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2555 -1.1984 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1675 -0.4448 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5195 -0.8726 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2942 -2.4259 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8612 -2.3173 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5308 -1.0762 -2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2664 -2.4872 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1493 2.3606 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0997 1.4265 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3434 3.0585 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5169 2.6700 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0781 0.6728 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2091 2.4121 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6931 0.3222 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2885 1.8831 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1726 -5.2048 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3517 -4.4076 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3526 -4.7073 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5746 -3.7824 2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6664 1.7054 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6372 0.5966 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4913 -1.7486 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3476 -2.8974 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7665 4.1577 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8982 3.0474 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8117 3.0231 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1416 4.6064 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7681 3.8507 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8730 5.3487 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0685 0.2971 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1521 1.1247 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4737 -2.4987 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6882 -1.0953 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3167 2.0778 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0728 0.7881 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0595 1.9722 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9621 0.2156 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3611 -0.2594 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9463 1.4496 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5072 -2.4016 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9098 -2.9020 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 2 0 + 6 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 26 1 0 + 26 27 1 0 + 24 28 2 0 + 19 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 6 + 2 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 39 41 1 0 + 41 42 2 0 + 34 43 1 0 + 43 44 1 6 + 43 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 2 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 2 0 + 66 67 2 0 + 61 68 1 0 + 68 69 1 0 + 69 70 2 0 + 70 71 1 0 + 71 72 2 0 + 72 73 1 0 + 69 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 2 0 + 79 81 1 0 + 81 82 1 0 + 79 83 2 0 + 56 84 2 0 + 52 85 2 0 + 51 86 1 0 + 86 87 1 0 + 87 88 1 0 + 88 89 1 0 + 89 90 1 0 + 90 91 1 0 + 91 92 1 6 + 91 93 1 0 + 93 94 1 6 + 93 95 1 0 + 95 96 1 0 + 95 97 1 0 + 97 98 2 0 + 86 99 1 0 + 99100 1 0 +100101 2 0 + 48102 2 0 + 45103 1 0 +103104 2 0 + 32 3 1 0 + 29 5 1 0 + 18 13 1 0 +103 31 1 0 + 43 32 1 0 + 41 36 1 0 + 47 37 1 0 + 49 38 1 0 + 99 40 1 0 + 87 53 1 0 + 91 55 1 0 + 93 57 1 0 + 74 59 2 0 + 96 60 1 0 + 73 68 2 0 +100 88 1 0 + 97 90 1 0 + 4105 1 0 + 4106 1 0 + 8107 1 0 + 8108 1 0 + 9109 1 0 + 9110 1 0 + 14111 1 0 + 15112 1 0 + 16113 1 0 + 17114 1 0 + 21115 1 0 + 21116 1 0 + 22117 1 0 + 22118 1 0 + 23119 1 0 + 23120 1 0 + 30121 1 0 + 30122 1 0 + 33123 1 0 + 33124 1 0 + 33125 1 0 + 35126 1 0 + 35127 1 0 + 37128 1 6 + 38129 1 6 + 40130 1 0 + 40131 1 0 + 44132 1 0 + 44133 1 0 + 44134 1 0 + 46135 1 0 + 46136 1 0 + 50137 1 0 + 50138 1 0 + 54139 1 0 + 54140 1 0 + 58141 1 0 + 58142 1 0 + 63143 1 0 + 63144 1 0 + 64145 1 0 + 64146 1 0 + 70147 1 0 + 71148 1 0 + 72149 1 0 + 73150 1 0 + 76151 1 0 + 76152 1 0 + 77153 1 0 + 77154 1 0 + 78155 1 0 + 78156 1 0 + 86157 1 6 + 87158 1 6 + 89159 1 0 + 89160 1 0 + 92161 1 0 + 92162 1 0 + 92163 1 0 + 94164 1 0 + 94165 1 0 + 94166 1 0 + 96167 1 0 + 96168 1 0 +M CHG 4 11 1 12 -1 66 1 67 -1 +M END diff --git a/structures_3d/DAJHNZRIVATCPY-OWXUAUEKSA-L.xyz b/structures_3d/DAJHNZRIVATCPY-OWXUAUEKSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3c6637ca41acf10b13710f87711a98898eda878d --- /dev/null +++ b/structures_3d/DAJHNZRIVATCPY-OWXUAUEKSA-L.xyz @@ -0,0 +1,170 @@ +168 + +O -6.350795 -3.455198 1.622022 +C -6.657795 -2.419895 0.956671 +N -7.975844 -2.012351 0.532630 +C -9.186831 -2.585241 1.117751 +C -10.344910 -1.692177 1.069993 +C -11.554682 -2.374824 1.069205 +O -11.745899 -3.693634 1.067839 +C -11.973876 -4.744130 0.264648 +C -11.036077 -5.129066 -0.827790 +N -10.842361 -4.117884 -1.812986 +N -11.131010 -4.308574 -2.991465 +N -11.434306 -4.484834 -4.170152 +C -12.702828 -1.554272 1.066547 +C -13.967493 -2.114633 1.085252 +C -15.126741 -1.353862 1.097830 +C -15.048059 0.008436 1.092669 +C -13.782204 0.572212 1.074882 +C -12.626489 -0.186334 1.061871 +C -11.420342 0.468340 1.060462 +O -11.435492 1.851711 1.051100 +C -11.436568 2.519865 -0.191979 +C -11.478532 4.018092 0.119945 +C -10.274076 4.381393 0.932908 +S -10.395620 6.144918 1.259742 +O -9.206789 6.590688 2.069917 +O -11.815518 6.431270 2.105620 +Na -13.254114 7.223822 0.902709 +O -10.431754 6.805493 -0.085372 +C -10.278976 -0.299214 1.066556 +C -9.074960 0.585832 1.125964 +N -8.133978 0.319666 0.075228 +C -7.863396 -0.994692 -0.496276 +C -8.666501 -1.254839 -1.721602 +N -5.745722 -1.406824 0.470004 +C -4.557037 -1.194681 1.272159 +N -3.370717 -0.931630 0.524655 +C -3.063559 -0.393222 -0.793285 +C -1.584095 -0.108381 -0.800580 +N -1.044379 -0.871951 0.278651 +C 0.280415 -1.322233 0.658385 +C -2.120149 -1.235630 1.130396 +O -1.985444 -1.757447 2.269827 +C -6.375854 -0.919239 -0.734853 +C -6.052002 -1.738816 -1.938412 +N -6.107959 0.504514 -0.957642 +C -5.013777 1.329641 -1.430667 +N -3.726474 0.849026 -1.041549 +C -2.737198 1.867219 -0.808970 +N -1.467457 1.304159 -0.620962 +C -0.379541 2.228265 -0.304191 +N 0.908790 1.561650 -0.393286 +C 2.015883 2.089186 0.326275 +N 3.175051 1.292670 0.060152 +C 4.237051 1.435594 1.023865 +N 5.557281 1.170668 0.480079 +C 6.653259 1.821983 1.158811 +N 7.782460 0.983502 0.984305 +C 8.966913 0.931684 1.836931 +C 10.063057 0.146902 1.233166 +C 9.962901 -1.178782 0.825205 +C 11.039188 -1.879916 0.333777 +O 11.017060 -3.189213 -0.081694 +C 11.293931 -4.325764 0.670574 +C 10.438302 -4.575117 1.862964 +N 10.937765 -5.821262 2.477294 +N 10.800807 -6.860974 1.807741 +N 10.653512 -7.894199 1.162764 +C 12.241455 -1.204248 0.258269 +C 12.328778 0.123757 0.667422 +C 13.561753 0.709941 0.580745 +C 14.679474 0.055663 0.115119 +C 14.607309 -1.242597 -0.291209 +C 13.364529 -1.863337 -0.210904 +C 11.287124 0.837451 1.152862 +O 11.249205 2.146869 1.576492 +C 10.927670 3.265529 0.837323 +C 11.742743 3.763705 -0.276985 +C 13.078436 4.341672 0.004571 +S 13.784995 4.795919 -1.591838 +O 13.824210 3.527877 -2.404800 +O 15.293802 5.460156 -1.406708 +Na 15.417736 6.465224 0.356213 +O 12.840254 5.758435 -2.242498 +O 6.641144 2.909875 1.785669 +O 1.963447 3.096424 1.072452 +C 1.395403 0.391265 -1.090860 +C 2.895941 0.571151 -1.139202 +N 3.347785 -0.791634 -1.151214 +C 4.555085 -1.417679 -1.653214 +N 5.642577 -0.868272 -0.829575 +C 6.183147 0.425283 -0.588317 +C 6.159106 1.326854 -1.802197 +C 7.584506 0.147347 -0.182518 +C 8.491875 0.437039 -1.325235 +N 7.618736 -1.266379 0.203131 +C 8.738542 -2.025908 0.788344 +C 6.358058 -1.863490 -0.068097 +O 5.935624 -3.003571 0.269228 +N 1.258682 -0.808764 -0.289375 +C 2.374087 -1.629168 -0.537163 +O 2.515845 -2.839968 -0.285178 +O -2.969261 3.112623 -0.775760 +C -7.300596 1.228292 -0.589179 +O -7.579762 2.433107 -0.800382 +H -9.304226 -3.583099 0.701223 +H -8.947773 -2.745217 2.205946 +H -12.119029 -5.660844 0.948867 +H -13.016635 -4.710336 -0.218139 +H -11.457076 -6.052700 -1.349569 +H -10.089032 -5.495621 -0.399916 +H -14.123856 -3.185901 1.102538 +H -16.114920 -1.838292 1.112093 +H -15.957245 0.591823 1.102526 +H -13.761317 1.657005 1.079604 +H -12.384249 2.239856 -0.734196 +H -10.582861 2.281036 -0.845591 +H -12.378822 4.231924 0.721060 +H -11.496531 4.536539 -0.868110 +H -10.294760 3.812654 1.870521 +H -9.333640 4.146018 0.415306 +H -8.547722 0.420159 2.110238 +H -9.386131 1.637695 1.063359 +H -8.192949 -0.767470 -2.616118 +H -9.644468 -0.723955 -1.612468 +H -8.804340 -2.313145 -1.943502 +H -4.732664 -0.321287 1.957870 +H -4.429730 -2.060045 1.985673 +H -3.255453 -1.198361 -1.499923 +H -1.167546 -0.444804 -1.770451 +H 0.519549 -0.872587 1.660380 +H 0.294248 -2.425903 0.711766 +H -6.861196 -2.317331 -2.364698 +H -5.530809 -1.076172 -2.665126 +H -5.266447 -2.487194 -1.633444 +H -5.149278 2.360559 -1.032035 +H -5.099686 1.426538 -2.553319 +H -0.343444 3.058475 -1.039253 +H -0.516922 2.670049 0.692542 +H 4.078114 0.672774 1.837150 +H 4.209133 2.412052 1.545153 +H 8.693054 0.322166 2.776159 +H 9.288499 1.883088 2.239598 +H 11.172644 -5.204762 -0.033244 +H 12.351652 -4.407579 1.005388 +H 9.352565 -4.707347 1.621748 +H 10.574642 -3.782363 2.624308 +H 13.666400 1.705366 0.909638 +H 15.637225 0.596644 0.074597 +H 15.491284 -1.748604 -0.656803 +H 13.347604 -2.897358 -0.545992 +H 10.766543 4.157670 1.534945 +H 9.898225 3.047419 0.372274 +H 11.811750 3.023094 -1.133711 +H 11.141592 4.606367 -0.758799 +H 13.768084 3.850689 0.654115 +H 12.873042 5.348682 0.507405 +H 1.068506 0.297146 -2.125204 +H 3.152119 1.124692 -2.063178 +H 4.473724 -2.498738 -1.553146 +H 4.688169 -1.095348 -2.718138 +H 5.316671 2.077817 -1.706035 +H 6.072826 0.788127 -2.748968 +H 7.059482 1.972180 -1.850017 +H 7.962082 0.215600 -2.299981 +H 9.361139 -0.259360 -1.356639 +H 8.946300 1.449601 -1.310156 +H 8.507235 -2.401646 1.787024 +H 8.909767 -2.902042 0.120357 diff --git a/structures_3d/DBVJJBKOTRCVKF-UHFFFAOYSA-J.pdb b/structures_3d/DBVJJBKOTRCVKF-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..127dc32eb71609dd44ea6776e8aed178f7dd7867 --- /dev/null +++ b/structures_3d/DBVJJBKOTRCVKF-UHFFFAOYSA-J.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 -0.340 1.000 -1.120 1.00 0.00 C +HETATM 2 C2 UNL 1 0.063 -0.129 -0.163 1.00 0.00 C +HETATM 3 P1 UNL 1 -1.670 -0.646 0.947 1.00 0.00 P +HETATM 4 O1 UNL 1 -2.840 -0.311 -0.004 1.00 0.00 O +HETATM 5 O2 UNL 1 -1.738 0.142 2.250 1.00 0.00 O1- +HETATM 6 O3 UNL 1 -1.505 -2.172 1.087 1.00 0.00 O1- +HETATM 7 P2 UNL 1 2.009 0.332 0.494 1.00 0.00 P +HETATM 8 O4 UNL 1 1.938 1.706 1.180 1.00 0.00 O +HETATM 9 O5 UNL 1 2.824 0.431 -0.819 1.00 0.00 O1- +HETATM 10 O6 UNL 1 2.511 -0.812 1.384 1.00 0.00 O1- +HETATM 11 O7 UNL 1 0.216 -1.393 -0.916 1.00 0.00 O +HETATM 12 H1 UNL 1 0.465 1.214 -1.830 1.00 0.00 H +HETATM 13 H2 UNL 1 -1.217 0.724 -1.712 1.00 0.00 H +HETATM 14 H3 UNL 1 -0.562 1.912 -0.559 1.00 0.00 H +HETATM 15 H4 UNL 1 -0.154 -1.997 -0.220 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 7 11 +CONECT 3 4 4 5 6 +CONECT 7 8 8 9 10 +CONECT 11 15 +END diff --git a/structures_3d/DBVJJBKOTRCVKF-UHFFFAOYSA-J.sdf b/structures_3d/DBVJJBKOTRCVKF-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6f3b0a0d20483438aac98ad5c5ceb347811d8962 --- /dev/null +++ b/structures_3d/DBVJJBKOTRCVKF-UHFFFAOYSA-J.sdf @@ -0,0 +1,35 @@ + + RDKit 3D + + 15 14 0 0 0 0 0 0 0 0999 V2000 + -0.3398 1.0004 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0634 -0.1287 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6702 -0.6464 0.9466 P 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8402 -0.3114 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7376 0.1424 2.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5052 -2.1725 1.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0094 0.3322 0.4945 P 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9376 1.7055 1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8243 0.4306 -0.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5110 -0.8118 1.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2160 -1.3933 -0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4648 1.2144 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2167 0.7238 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5623 1.9118 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1545 -1.9970 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 3 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 1 0 + 7 10 1 0 + 2 11 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 11 15 1 0 +M CHG 4 5 -1 6 -1 9 -1 10 -1 +M END diff --git a/structures_3d/DBVJJBKOTRCVKF-UHFFFAOYSA-J.xyz b/structures_3d/DBVJJBKOTRCVKF-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7c37b602071e361a961530d333aee9875ce1bef9 --- /dev/null +++ b/structures_3d/DBVJJBKOTRCVKF-UHFFFAOYSA-J.xyz @@ -0,0 +1,17 @@ +15 + +C -0.339820 1.000403 -1.120058 +C 0.063434 -0.128740 -0.163066 +P -1.670228 -0.646380 0.946595 +O -2.840244 -0.311416 -0.004103 +O -1.737563 0.142418 2.250176 +O -1.505203 -2.172491 1.087380 +P 2.009420 0.332190 0.494455 +O 1.937590 1.705511 1.179861 +O 2.824305 0.430573 -0.819290 +O 2.511026 -0.811760 1.384209 +O 0.215969 -1.393288 -0.915659 +H 0.464804 1.214365 -1.829527 +H -1.216717 0.723842 -1.712090 +H -0.562309 1.911773 -0.558717 +H -0.154466 -1.996999 -0.220166 diff --git a/structures_3d/DCGSZZQISZHRAV-UHFFFAOYSA-N.pdb b/structures_3d/DCGSZZQISZHRAV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cced19630fb972ea2f0ec5c8a522ccaf285df7b3 --- /dev/null +++ b/structures_3d/DCGSZZQISZHRAV-UHFFFAOYSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 -1.447 -1.003 -1.061 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.814 -1.554 0.226 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.291 -0.724 1.427 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.896 0.755 1.244 1.00 0.00 C +HETATM 5 C5 UNL 1 0.643 0.835 1.143 1.00 0.00 C +HETATM 6 C6 UNL 1 1.147 0.020 -0.074 1.00 0.00 C +HETATM 7 C7 UNL 1 0.716 -1.453 0.119 1.00 0.00 C +HETATM 8 C8 UNL 1 0.486 0.552 -1.370 1.00 0.00 C +HETATM 9 C9 UNL 1 -1.053 0.473 -1.261 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.473 1.334 -0.058 1.00 0.00 C +HETATM 11 BR1 UNL 1 -3.410 1.545 0.039 1.00 0.00 BR +HETATM 12 C11 UNL 1 2.661 0.113 -0.179 1.00 0.00 C +HETATM 13 O1 UNL 1 3.457 -0.810 -0.125 1.00 0.00 O +HETATM 14 O2 UNL 1 3.105 1.374 -0.348 1.00 0.00 O +HETATM 15 H1 UNL 1 -2.536 -1.114 -1.020 1.00 0.00 H +HETATM 16 H2 UNL 1 -1.110 -1.595 -1.922 1.00 0.00 H +HETATM 17 H3 UNL 1 -1.104 -2.602 0.362 1.00 0.00 H +HETATM 18 H4 UNL 1 -0.843 -1.114 2.349 1.00 0.00 H +HETATM 19 H5 UNL 1 -2.376 -0.825 1.545 1.00 0.00 H +HETATM 20 H6 UNL 1 -1.235 1.334 2.111 1.00 0.00 H +HETATM 21 H7 UNL 1 0.949 1.886 1.058 1.00 0.00 H +HETATM 22 H8 UNL 1 1.100 0.458 2.067 1.00 0.00 H +HETATM 23 H9 UNL 1 1.179 -1.871 1.022 1.00 0.00 H +HETATM 24 H10 UNL 1 1.071 -2.067 -0.720 1.00 0.00 H +HETATM 25 H11 UNL 1 0.785 1.591 -1.557 1.00 0.00 H +HETATM 26 H12 UNL 1 0.831 -0.026 -2.237 1.00 0.00 H +HETATM 27 H13 UNL 1 -1.503 0.851 -2.186 1.00 0.00 H +HETATM 28 H14 UNL 1 -1.118 2.363 -0.196 1.00 0.00 H +HETATM 29 H15 UNL 1 4.079 1.275 -0.398 1.00 0.00 H +CONECT 1 2 9 15 16 +CONECT 2 3 7 17 +CONECT 3 4 18 19 +CONECT 4 5 10 20 +CONECT 5 6 21 22 +CONECT 6 7 8 12 +CONECT 7 23 24 +CONECT 8 9 25 26 +CONECT 9 10 27 +CONECT 10 11 28 +CONECT 12 13 13 14 +CONECT 14 29 +END diff --git a/structures_3d/DCGSZZQISZHRAV-UHFFFAOYSA-N.sdf b/structures_3d/DCGSZZQISZHRAV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..61f90942574791df53e82fe2bb0ed7dda7d2f575 --- /dev/null +++ b/structures_3d/DCGSZZQISZHRAV-UHFFFAOYSA-N.sdf @@ -0,0 +1,65 @@ + + RDKit 3D + + 29 31 0 0 0 0 0 0 0 0999 V2000 + -1.4466 -1.0034 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8137 -1.5540 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2911 -0.7236 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8964 0.7550 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6427 0.8348 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1473 0.0200 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7165 -1.4533 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4856 0.5522 -1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0529 0.4733 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4726 1.3340 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4096 1.5449 0.0393 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6608 0.1126 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4566 -0.8101 -0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1047 1.3736 -0.3485 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5359 -1.1138 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1103 -1.5949 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1043 -2.6018 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8434 -1.1145 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3757 -0.8254 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2349 1.3342 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9488 1.8855 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1002 0.4583 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1795 -1.8715 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0706 -2.0674 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7854 1.5914 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8312 -0.0258 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5035 0.8509 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1181 2.3630 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0792 1.2755 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 6 12 1 0 + 12 13 2 0 + 12 14 1 0 + 9 1 1 0 + 7 2 1 0 + 10 4 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 3 18 1 0 + 3 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 9 27 1 0 + 10 28 1 0 + 14 29 1 0 +M END diff --git a/structures_3d/DCGSZZQISZHRAV-UHFFFAOYSA-N.xyz b/structures_3d/DCGSZZQISZHRAV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4d18c2e0fdadce7e6bed0b1e40ca934302d9b53b --- /dev/null +++ b/structures_3d/DCGSZZQISZHRAV-UHFFFAOYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C -1.446577 -1.003396 -1.061352 +C -0.813665 -1.554028 0.225616 +C -1.291095 -0.723592 1.426655 +C -0.896365 0.755042 1.244273 +C 0.642659 0.834760 1.143072 +C 1.147339 0.019956 -0.073945 +C 0.716472 -1.453253 0.118660 +C 0.485638 0.552187 -1.369560 +C -1.052902 0.473341 -1.260603 +C -1.472635 1.334027 -0.057997 +Br -3.409604 1.544946 0.039329 +C 2.660776 0.112590 -0.178941 +O 3.456551 -0.810070 -0.124908 +O 3.104660 1.373555 -0.348489 +H -2.535935 -1.113766 -1.019621 +H -1.110332 -1.594867 -1.922390 +H -1.104270 -2.601758 0.361605 +H -0.843391 -1.114481 2.349180 +H -2.375687 -0.825386 1.544642 +H -1.234933 1.334204 2.111326 +H 0.948811 1.885504 1.057800 +H 1.100227 0.458277 2.067438 +H 1.179464 -1.871474 1.022288 +H 1.070590 -2.067404 -0.719930 +H 0.785395 1.591419 -1.557193 +H 0.831244 -0.025779 -2.236781 +H -1.503481 0.850929 -2.185938 +H -1.118117 2.363022 -0.195874 +H 4.079163 1.275495 -0.398361 diff --git a/structures_3d/DCMPNZFWRUYLQZ-UHFFFAOYSA-J.pdb b/structures_3d/DCMPNZFWRUYLQZ-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fcdf9b3f3f793d039cd87b4e0d5dcb5379fbe885 --- /dev/null +++ b/structures_3d/DCMPNZFWRUYLQZ-UHFFFAOYSA-J.pdb @@ -0,0 +1,221 @@ +HETATM 1 C1 UNL 1 -3.165 -3.002 3.738 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.262 -2.280 2.756 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.055 -1.562 1.671 1.00 0.00 C +HETATM 4 O1 UNL 1 -2.118 -0.901 0.810 1.00 0.00 O +HETATM 5 C4 UNL 1 -2.765 -0.243 -0.201 1.00 0.00 C +HETATM 6 C5 UNL 1 -3.039 -0.910 -1.407 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.673 -2.353 -1.704 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.367 -2.959 -1.216 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.430 -4.235 -0.616 1.00 0.00 C +HETATM 10 C9 UNL 1 -3.805 -0.231 -2.379 1.00 0.00 C +HETATM 11 C10 UNL 1 -4.245 1.087 -2.192 1.00 0.00 C +HETATM 12 C11 UNL 1 -5.057 1.787 -3.256 1.00 0.00 C +HETATM 13 N1 UNL 1 -6.290 1.045 -3.527 1.00 0.00 N +HETATM 14 C12 UNL 1 -6.708 0.582 -4.768 1.00 0.00 C +HETATM 15 C13 UNL 1 -7.938 0.015 -4.588 1.00 0.00 C +HETATM 16 N2 UNL 1 -8.244 0.149 -3.245 1.00 0.00 N1+ +HETATM 17 C14 UNL 1 -9.484 -0.291 -2.612 1.00 0.00 C +HETATM 18 C15 UNL 1 -7.242 0.781 -2.617 1.00 0.00 C +HETATM 19 C16 UNL 1 -3.875 1.754 -1.016 1.00 0.00 C +HETATM 20 C17 UNL 1 -3.120 1.111 -0.017 1.00 0.00 C +HETATM 21 C18 UNL 1 -2.685 1.896 1.213 1.00 0.00 C +HETATM 22 C19 UNL 1 -1.376 2.650 1.030 1.00 0.00 C +HETATM 23 C20 UNL 1 -1.373 3.856 0.304 1.00 0.00 C +HETATM 24 C21 UNL 1 -0.176 4.516 -0.014 1.00 0.00 C +HETATM 25 C22 UNL 1 -0.195 5.848 -0.722 1.00 0.00 C +HETATM 26 N3 UNL 1 0.327 6.899 0.157 1.00 0.00 N +HETATM 27 C23 UNL 1 1.173 7.931 -0.231 1.00 0.00 C +HETATM 28 C24 UNL 1 1.364 8.726 0.865 1.00 0.00 C +HETATM 29 N4 UNL 1 0.629 8.165 1.893 1.00 0.00 N1+ +HETATM 30 C25 UNL 1 0.522 8.701 3.248 1.00 0.00 C +HETATM 31 C26 UNL 1 -0.006 7.071 1.449 1.00 0.00 C +HETATM 32 C27 UNL 1 1.038 3.897 0.316 1.00 0.00 C +HETATM 33 C28 UNL 1 1.067 2.694 1.042 1.00 0.00 C +HETATM 34 C29 UNL 1 2.390 1.985 1.275 1.00 0.00 C +HETATM 35 C30 UNL 1 2.829 1.106 0.111 1.00 0.00 C +HETATM 36 C31 UNL 1 3.525 1.693 -0.964 1.00 0.00 C +HETATM 37 C32 UNL 1 3.904 0.943 -2.087 1.00 0.00 C +HETATM 38 C33 UNL 1 4.666 1.583 -3.222 1.00 0.00 C +HETATM 39 N5 UNL 1 5.926 0.872 -3.453 1.00 0.00 N +HETATM 40 C34 UNL 1 6.884 0.687 -2.529 1.00 0.00 C +HETATM 41 N6 UNL 1 7.907 0.055 -3.123 1.00 0.00 N1+ +HETATM 42 C35 UNL 1 9.158 -0.313 -2.467 1.00 0.00 C +HETATM 43 C36 UNL 1 7.608 -0.159 -4.458 1.00 0.00 C +HETATM 44 C37 UNL 1 6.361 0.357 -4.668 1.00 0.00 C +HETATM 45 C38 UNL 1 3.520 -0.404 -2.153 1.00 0.00 C +HETATM 46 C39 UNL 1 2.815 -1.028 -1.104 1.00 0.00 C +HETATM 47 C40 UNL 1 2.490 -2.504 -1.242 1.00 0.00 C +HETATM 48 C41 UNL 1 1.079 -3.021 -1.008 1.00 0.00 C +HETATM 49 C42 UNL 1 0.964 -4.302 -0.418 1.00 0.00 C +HETATM 50 C43 UNL 1 -0.276 -4.931 -0.238 1.00 0.00 C +HETATM 51 C44 UNL 1 -0.370 -6.362 0.234 1.00 0.00 C +HETATM 52 N7 UNL 1 0.202 -6.520 1.569 1.00 0.00 N +HETATM 53 C45 UNL 1 -0.368 -6.068 2.696 1.00 0.00 C +HETATM 54 N8 UNL 1 0.369 -6.503 3.729 1.00 0.00 N1+ +HETATM 55 C46 UNL 1 0.062 -6.260 5.135 1.00 0.00 C +HETATM 56 C47 UNL 1 1.432 -7.253 3.256 1.00 0.00 C +HETATM 57 C48 UNL 1 1.327 -7.266 1.893 1.00 0.00 C +HETATM 58 C49 UNL 1 -0.098 -2.395 -1.464 1.00 0.00 C +HETATM 59 O2 UNL 1 -0.028 -1.222 -2.171 1.00 0.00 O +HETATM 60 C50 UNL 1 0.123 -1.472 -3.574 1.00 0.00 C +HETATM 61 C51 UNL 1 -0.328 -0.236 -4.350 1.00 0.00 C +HETATM 62 C52 UNL 1 0.487 1.003 -4.014 1.00 0.00 C +HETATM 63 C53 UNL 1 2.540 -0.275 0.051 1.00 0.00 C +HETATM 64 O3 UNL 1 1.974 -0.903 1.132 1.00 0.00 O +HETATM 65 C54 UNL 1 2.988 -1.341 2.048 1.00 0.00 C +HETATM 66 C55 UNL 1 2.322 -1.927 3.289 1.00 0.00 C +HETATM 67 C56 UNL 1 1.598 -3.229 2.999 1.00 0.00 C +HETATM 68 C57 UNL 1 -0.148 2.153 1.502 1.00 0.00 C +HETATM 69 O4 UNL 1 -0.082 1.139 2.427 1.00 0.00 O +HETATM 70 C58 UNL 1 -0.561 1.542 3.724 1.00 0.00 C +HETATM 71 C59 UNL 1 0.487 2.267 4.573 1.00 0.00 C +HETATM 72 C60 UNL 1 1.565 1.344 5.116 1.00 0.00 C +HETATM 73 H1 UNL 1 -2.567 -3.510 4.501 1.00 0.00 H +HETATM 74 H2 UNL 1 -3.836 -2.300 4.243 1.00 0.00 H +HETATM 75 H3 UNL 1 -3.775 -3.756 3.229 1.00 0.00 H +HETATM 76 H4 UNL 1 -1.629 -1.562 3.289 1.00 0.00 H +HETATM 77 H5 UNL 1 -1.577 -2.997 2.290 1.00 0.00 H +HETATM 78 H6 UNL 1 -3.736 -0.834 2.128 1.00 0.00 H +HETATM 79 H7 UNL 1 -3.648 -2.290 1.105 1.00 0.00 H +HETATM 80 H8 UNL 1 -2.682 -2.508 -2.792 1.00 0.00 H +HETATM 81 H9 UNL 1 -3.512 -2.950 -1.321 1.00 0.00 H +HETATM 82 H10 UNL 1 -2.404 -4.710 -0.493 1.00 0.00 H +HETATM 83 H11 UNL 1 -4.064 -0.748 -3.303 1.00 0.00 H +HETATM 84 H12 UNL 1 -4.464 1.875 -4.173 1.00 0.00 H +HETATM 85 H13 UNL 1 -5.344 2.797 -2.942 1.00 0.00 H +HETATM 86 H14 UNL 1 -6.077 0.723 -5.630 1.00 0.00 H +HETATM 87 H15 UNL 1 -8.646 -0.461 -5.246 1.00 0.00 H +HETATM 88 H16 UNL 1 -10.286 0.396 -2.893 1.00 0.00 H +HETATM 89 H17 UNL 1 -9.363 -0.291 -1.526 1.00 0.00 H +HETATM 90 H18 UNL 1 -9.723 -1.303 -2.948 1.00 0.00 H +HETATM 91 H19 UNL 1 -7.212 1.039 -1.564 1.00 0.00 H +HETATM 92 H20 UNL 1 -4.172 2.791 -0.867 1.00 0.00 H +HETATM 93 H21 UNL 1 -2.645 1.229 2.077 1.00 0.00 H +HETATM 94 H22 UNL 1 -3.471 2.618 1.474 1.00 0.00 H +HETATM 95 H23 UNL 1 -2.323 4.280 -0.017 1.00 0.00 H +HETATM 96 H24 UNL 1 0.411 5.792 -1.633 1.00 0.00 H +HETATM 97 H25 UNL 1 -1.212 6.135 -1.011 1.00 0.00 H +HETATM 98 H26 UNL 1 1.527 7.976 -1.247 1.00 0.00 H +HETATM 99 H27 UNL 1 1.924 9.627 1.047 1.00 0.00 H +HETATM 100 H28 UNL 1 1.516 8.983 3.605 1.00 0.00 H +HETATM 101 H29 UNL 1 0.103 7.941 3.912 1.00 0.00 H +HETATM 102 H30 UNL 1 -0.132 9.576 3.231 1.00 0.00 H +HETATM 103 H31 UNL 1 -0.671 6.443 2.031 1.00 0.00 H +HETATM 104 H32 UNL 1 1.975 4.359 0.012 1.00 0.00 H +HETATM 105 H33 UNL 1 2.358 1.405 2.198 1.00 0.00 H +HETATM 106 H34 UNL 1 3.168 2.737 1.466 1.00 0.00 H +HETATM 107 H35 UNL 1 3.772 2.752 -0.914 1.00 0.00 H +HETATM 108 H36 UNL 1 4.916 2.626 -2.999 1.00 0.00 H +HETATM 109 H37 UNL 1 4.057 1.568 -4.132 1.00 0.00 H +HETATM 110 H38 UNL 1 6.843 0.997 -1.491 1.00 0.00 H +HETATM 111 H39 UNL 1 9.037 -0.253 -1.382 1.00 0.00 H +HETATM 112 H40 UNL 1 9.942 0.379 -2.787 1.00 0.00 H +HETATM 113 H41 UNL 1 9.426 -1.336 -2.744 1.00 0.00 H +HETATM 114 H42 UNL 1 8.332 -0.647 -5.089 1.00 0.00 H +HETATM 115 H43 UNL 1 5.727 0.431 -5.535 1.00 0.00 H +HETATM 116 H44 UNL 1 3.779 -0.985 -3.038 1.00 0.00 H +HETATM 117 H45 UNL 1 3.182 -3.026 -0.568 1.00 0.00 H +HETATM 118 H46 UNL 1 2.765 -2.843 -2.250 1.00 0.00 H +HETATM 119 H47 UNL 1 1.870 -4.835 -0.131 1.00 0.00 H +HETATM 120 H48 UNL 1 -1.413 -6.697 0.283 1.00 0.00 H +HETATM 121 H49 UNL 1 0.151 -7.018 -0.474 1.00 0.00 H +HETATM 122 H50 UNL 1 -1.271 -5.474 2.762 1.00 0.00 H +HETATM 123 H51 UNL 1 -0.651 -5.436 5.219 1.00 0.00 H +HETATM 124 H52 UNL 1 -0.373 -7.167 5.563 1.00 0.00 H +HETATM 125 H53 UNL 1 0.980 -5.998 5.667 1.00 0.00 H +HETATM 126 H54 UNL 1 2.121 -7.693 3.957 1.00 0.00 H +HETATM 127 H55 UNL 1 1.902 -7.729 1.109 1.00 0.00 H +HETATM 128 H56 UNL 1 1.173 -1.688 -3.797 1.00 0.00 H +HETATM 129 H57 UNL 1 -0.481 -2.329 -3.898 1.00 0.00 H +HETATM 130 H58 UNL 1 -1.379 -0.027 -4.125 1.00 0.00 H +HETATM 131 H59 UNL 1 -0.255 -0.437 -5.425 1.00 0.00 H +HETATM 132 H60 UNL 1 0.414 1.257 -2.952 1.00 0.00 H +HETATM 133 H61 UNL 1 0.124 1.860 -4.590 1.00 0.00 H +HETATM 134 H62 UNL 1 1.541 0.852 -4.265 1.00 0.00 H +HETATM 135 H63 UNL 1 3.619 -0.499 2.355 1.00 0.00 H +HETATM 136 H64 UNL 1 3.628 -2.096 1.576 1.00 0.00 H +HETATM 137 H65 UNL 1 3.080 -2.103 4.060 1.00 0.00 H +HETATM 138 H66 UNL 1 1.591 -1.218 3.688 1.00 0.00 H +HETATM 139 H67 UNL 1 0.795 -3.077 2.274 1.00 0.00 H +HETATM 140 H68 UNL 1 2.286 -3.983 2.605 1.00 0.00 H +HETATM 141 H69 UNL 1 1.151 -3.620 3.918 1.00 0.00 H +HETATM 142 H70 UNL 1 -0.889 0.632 4.238 1.00 0.00 H +HETATM 143 H71 UNL 1 -1.446 2.185 3.647 1.00 0.00 H +HETATM 144 H72 UNL 1 -0.022 2.731 5.426 1.00 0.00 H +HETATM 145 H73 UNL 1 0.960 3.072 4.001 1.00 0.00 H +HETATM 146 H74 UNL 1 2.233 1.900 5.782 1.00 0.00 H +HETATM 147 H75 UNL 1 2.174 0.922 4.316 1.00 0.00 H +HETATM 148 H76 UNL 1 1.126 0.521 5.690 1.00 0.00 H +CONECT 1 2 73 74 75 +CONECT 2 3 76 77 +CONECT 3 4 78 79 +CONECT 4 5 +CONECT 5 6 6 20 +CONECT 6 7 10 +CONECT 7 8 80 81 +CONECT 8 9 9 58 +CONECT 9 50 82 +CONECT 10 11 11 83 +CONECT 11 12 19 +CONECT 12 13 84 85 +CONECT 13 14 18 +CONECT 14 15 15 86 +CONECT 15 16 87 +CONECT 16 17 18 18 +CONECT 17 88 89 90 +CONECT 18 91 +CONECT 19 20 20 92 +CONECT 20 21 +CONECT 21 22 93 94 +CONECT 22 23 23 68 +CONECT 23 24 95 +CONECT 24 25 32 32 +CONECT 25 26 96 97 +CONECT 26 27 31 +CONECT 27 28 28 98 +CONECT 28 29 99 +CONECT 29 30 31 31 +CONECT 30 100 101 102 +CONECT 31 103 +CONECT 32 33 104 +CONECT 33 34 68 68 +CONECT 34 35 105 106 +CONECT 35 36 36 63 +CONECT 36 37 107 +CONECT 37 38 45 45 +CONECT 38 39 108 109 +CONECT 39 40 44 +CONECT 40 41 41 110 +CONECT 41 42 43 +CONECT 42 111 112 113 +CONECT 43 44 44 114 +CONECT 44 115 +CONECT 45 46 116 +CONECT 46 47 63 63 +CONECT 47 48 117 118 +CONECT 48 49 58 58 +CONECT 49 50 50 119 +CONECT 50 51 +CONECT 51 52 120 121 +CONECT 52 53 57 +CONECT 53 54 54 122 +CONECT 54 55 56 +CONECT 55 123 124 125 +CONECT 56 57 57 126 +CONECT 57 127 +CONECT 58 59 +CONECT 59 60 +CONECT 60 61 128 129 +CONECT 61 62 130 131 +CONECT 62 132 133 134 +CONECT 63 64 +CONECT 64 65 +CONECT 65 66 135 136 +CONECT 66 67 137 138 +CONECT 67 139 140 141 +CONECT 68 69 +CONECT 69 70 +CONECT 70 71 142 143 +CONECT 71 72 144 145 +CONECT 72 146 147 148 +END diff --git a/structures_3d/DCMPNZFWRUYLQZ-UHFFFAOYSA-J.sdf b/structures_3d/DCMPNZFWRUYLQZ-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f1b84428419bd069a56d0e36f8419365c0dfa67c --- /dev/null +++ b/structures_3d/DCMPNZFWRUYLQZ-UHFFFAOYSA-J.sdf @@ -0,0 +1,310 @@ + + RDKit 3D + +148156 0 0 0 0 0 0 0 0999 V2000 + -3.1652 -3.0023 3.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2616 -2.2804 2.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0549 -1.5620 1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1180 -0.9014 0.8104 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7653 -0.2425 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0391 -0.9095 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6730 -2.3531 -1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3671 -2.9590 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4302 -4.2345 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8049 -0.2308 -2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2454 1.0874 -2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0567 1.7866 -3.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2899 1.0450 -3.5272 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7076 0.5817 -4.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9379 0.0151 -4.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2437 0.1486 -3.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4839 -0.2909 -2.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2421 0.7810 -2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8746 1.7542 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1197 1.1107 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6849 1.8961 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3764 2.6498 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3728 3.8562 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1759 4.5156 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1951 5.8480 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3275 6.8992 0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1733 7.9313 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3644 8.7255 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6285 8.1653 1.8932 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5224 8.7006 3.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0061 7.0706 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0378 3.8970 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0670 2.6937 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3899 1.9848 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8286 1.1056 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5252 1.6927 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9039 0.9432 -2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6664 1.5826 -3.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9261 0.8720 -3.4531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8841 0.6866 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9071 0.0550 -3.1231 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1584 -0.3127 -2.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6084 -0.1592 -4.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3607 0.3570 -4.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5201 -0.4040 -2.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8151 -1.0276 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4895 -2.5037 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0787 -3.0210 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9636 -4.3023 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2755 -4.9310 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3701 -6.3624 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2023 -6.5203 1.5689 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3676 -6.0676 2.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3689 -6.5026 3.7291 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0620 -6.2604 5.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4320 -7.2528 3.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3266 -7.2665 1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 -2.3949 -1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0278 -1.2219 -2.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1227 -1.4715 -3.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3283 -0.2362 -4.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4874 1.0031 -4.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5403 -0.2748 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9740 -0.9025 1.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9879 -1.3414 2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3217 -1.9273 3.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5975 -3.2290 2.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1477 2.1530 1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0820 1.1387 2.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5613 1.5424 3.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4866 2.2670 4.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5646 1.3445 5.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5666 -3.5095 4.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8360 -2.3002 4.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7747 -3.7556 3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6289 -1.5619 3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5769 -2.9969 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7357 -0.8338 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6484 -2.2904 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6818 -2.5078 -2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5122 -2.9501 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4035 -4.7099 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0639 -0.7483 -3.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4637 1.8747 -4.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3437 2.7965 -2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0767 0.7227 -5.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6459 -0.4611 -5.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2864 0.3962 -2.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3632 -0.2906 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7234 -1.3034 -2.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2115 1.0386 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1722 2.7908 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6454 1.2291 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4713 2.6180 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3229 4.2803 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4107 5.7915 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2124 6.1349 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5275 7.9757 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9245 9.6275 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5164 8.9825 3.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1026 7.9407 3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1316 9.5763 3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6709 6.4428 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9753 4.3592 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3579 1.4051 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1676 2.7373 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7718 2.7520 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9157 2.6263 -2.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0567 1.5683 -4.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8426 0.9966 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0368 -0.2529 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9418 0.3789 -2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4259 -1.3359 -2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3323 -0.6471 -5.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7268 0.4309 -5.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7788 -0.9851 -3.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1824 -3.0255 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7649 -2.8434 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8700 -4.8347 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4129 -6.6974 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1506 -7.0175 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2712 -5.4737 2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6507 -5.4357 5.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3727 -7.1673 5.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9803 -5.9980 5.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1207 -7.6934 3.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9021 -7.7289 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1732 -1.6880 -3.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4812 -2.3287 -3.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3792 -0.0267 -4.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2554 -0.4371 -5.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4144 1.2571 -2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1242 1.8604 -4.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5413 0.8524 -4.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6193 -0.4993 2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6283 -2.0962 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0797 -2.1032 4.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5906 -1.2176 3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7948 -3.0769 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2855 -3.9830 2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1514 -3.6199 3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8885 0.6317 4.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4462 2.1845 3.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0216 2.7308 5.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9604 3.0718 4.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2328 1.8999 5.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1737 0.9222 4.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1262 0.5214 5.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 6 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 11 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 1 0 + 29 31 2 0 + 24 32 2 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 41 43 1 0 + 43 44 2 0 + 37 45 2 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 2 0 + 54 55 1 0 + 54 56 1 0 + 56 57 2 0 + 48 58 2 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 46 63 2 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 33 68 2 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 20 5 1 0 + 58 8 1 0 + 50 9 1 0 + 18 13 1 0 + 68 22 1 0 + 31 26 1 0 + 63 35 1 0 + 44 39 1 0 + 57 52 1 0 + 1 73 1 0 + 1 74 1 0 + 1 75 1 0 + 2 76 1 0 + 2 77 1 0 + 3 78 1 0 + 3 79 1 0 + 7 80 1 0 + 7 81 1 0 + 9 82 1 0 + 10 83 1 0 + 12 84 1 0 + 12 85 1 0 + 14 86 1 0 + 15 87 1 0 + 17 88 1 0 + 17 89 1 0 + 17 90 1 0 + 18 91 1 0 + 19 92 1 0 + 21 93 1 0 + 21 94 1 0 + 23 95 1 0 + 25 96 1 0 + 25 97 1 0 + 27 98 1 0 + 28 99 1 0 + 30100 1 0 + 30101 1 0 + 30102 1 0 + 31103 1 0 + 32104 1 0 + 34105 1 0 + 34106 1 0 + 36107 1 0 + 38108 1 0 + 38109 1 0 + 40110 1 0 + 42111 1 0 + 42112 1 0 + 42113 1 0 + 43114 1 0 + 44115 1 0 + 45116 1 0 + 47117 1 0 + 47118 1 0 + 49119 1 0 + 51120 1 0 + 51121 1 0 + 53122 1 0 + 55123 1 0 + 55124 1 0 + 55125 1 0 + 56126 1 0 + 57127 1 0 + 60128 1 0 + 60129 1 0 + 61130 1 0 + 61131 1 0 + 62132 1 0 + 62133 1 0 + 62134 1 0 + 65135 1 0 + 65136 1 0 + 66137 1 0 + 66138 1 0 + 67139 1 0 + 67140 1 0 + 67141 1 0 + 70142 1 0 + 70143 1 0 + 71144 1 0 + 71145 1 0 + 72146 1 0 + 72147 1 0 + 72148 1 0 +M CHG 4 16 1 29 1 41 1 54 1 +M END diff --git a/structures_3d/DCMPNZFWRUYLQZ-UHFFFAOYSA-J.xyz b/structures_3d/DCMPNZFWRUYLQZ-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ebbf814ff040b96fe8a8a2aaf11bfcd8eb0c3431 --- /dev/null +++ b/structures_3d/DCMPNZFWRUYLQZ-UHFFFAOYSA-J.xyz @@ -0,0 +1,150 @@ +148 + +C -3.165188 -3.002311 3.737849 +C -2.261587 -2.280361 2.755766 +C -3.054924 -1.561998 1.670660 +O -2.117973 -0.901383 0.810364 +C -2.765332 -0.242534 -0.201264 +C -3.039083 -0.909524 -1.406697 +C -2.673029 -2.353070 -1.704187 +C -1.367080 -2.958985 -1.216240 +C -1.430191 -4.234530 -0.615737 +C -3.804881 -0.230751 -2.378571 +C -4.245450 1.087379 -2.191936 +C -5.056695 1.786551 -3.256320 +N -6.289873 1.044993 -3.527223 +C -6.707564 0.581691 -4.768409 +C -7.937936 0.015065 -4.588412 +N -8.243726 0.148569 -3.245032 +C -9.483946 -0.290869 -2.612029 +C -7.242123 0.781029 -2.616716 +C -3.874647 1.754168 -1.016284 +C -3.119651 1.110686 -0.016858 +C -2.684870 1.896140 1.213118 +C -1.376384 2.649804 1.030475 +C -1.372797 3.856150 0.304299 +C -0.175926 4.515577 -0.013967 +C -0.195104 5.848021 -0.721701 +N 0.327471 6.899179 0.157070 +C 1.173284 7.931291 -0.230872 +C 1.364409 8.725539 0.864618 +N 0.628509 8.165278 1.893203 +C 0.522420 8.700628 3.247839 +C -0.006084 7.070634 1.448543 +C 1.037783 3.897019 0.315663 +C 1.067023 2.693713 1.042432 +C 2.389862 1.984798 1.274635 +C 2.828603 1.105560 0.110651 +C 3.525153 1.692671 -0.963704 +C 3.903910 0.943154 -2.086675 +C 4.666386 1.582622 -3.221729 +N 5.926067 0.871997 -3.453055 +C 6.884119 0.686576 -2.529190 +N 7.907093 0.054994 -3.123144 +C 9.158359 -0.312662 -2.466659 +C 7.608365 -0.159213 -4.457607 +C 6.360682 0.356973 -4.667637 +C 3.520142 -0.403966 -2.152778 +C 2.815067 -1.027633 -1.104303 +C 2.489513 -2.503667 -1.241977 +C 1.078736 -3.021020 -1.007691 +C 0.963646 -4.302317 -0.418370 +C -0.275528 -4.930983 -0.237797 +C -0.370103 -6.362367 0.234176 +N 0.202270 -6.520298 1.568906 +C -0.367560 -6.067647 2.696085 +N 0.368887 -6.502565 3.729063 +C 0.061985 -6.260449 5.134565 +C 1.431957 -7.252815 3.255608 +C 1.326576 -7.266485 1.893439 +C -0.097743 -2.394871 -1.464286 +O -0.027833 -1.221890 -2.170916 +C 0.122690 -1.471541 -3.573708 +C -0.328317 -0.236177 -4.350409 +C 0.487445 1.003091 -4.014436 +C 2.540251 -0.274826 0.051247 +O 1.974030 -0.902537 1.131881 +C 2.987882 -1.341396 2.047863 +C 2.321746 -1.927294 3.288775 +C 1.597534 -3.229026 2.999180 +C -0.147691 2.152960 1.501789 +O -0.081998 1.138742 2.426607 +C -0.561291 1.542352 3.723789 +C 0.486628 2.267009 4.572708 +C 1.564565 1.344463 5.116434 +H -2.566592 -3.509540 4.500914 +H -3.835992 -2.300195 4.242949 +H -3.774658 -3.755642 3.228641 +H -1.628899 -1.561914 3.289171 +H -1.576882 -2.996879 2.290477 +H -3.735669 -0.833789 2.127890 +H -3.648426 -2.290377 1.105067 +H -2.681849 -2.507822 -2.791973 +H -3.512191 -2.950113 -1.321112 +H -2.403512 -4.709868 -0.492987 +H -4.063875 -0.748311 -3.302789 +H -4.463679 1.874705 -4.173429 +H -5.343673 2.796504 -2.942079 +H -6.076661 0.722741 -5.629655 +H -8.645922 -0.461098 -5.246097 +H -10.286388 0.396156 -2.892853 +H -9.363156 -0.290630 -1.525513 +H -9.723358 -1.303405 -2.947844 +H -7.211529 1.038587 -1.564051 +H -4.172168 2.790847 -0.867328 +H -2.645447 1.229090 2.077345 +H -3.471273 2.617970 1.474149 +H -2.322859 4.280261 -0.016726 +H 0.410716 5.791519 -1.633107 +H -1.212408 6.134948 -1.010739 +H 1.527451 7.975731 -1.246792 +H 1.924498 9.627490 1.047111 +H 1.516435 8.982526 3.605321 +H 0.102589 7.940697 3.912237 +H -0.131594 9.576270 3.230976 +H -0.670919 6.442774 2.031084 +H 1.975338 4.359237 0.011661 +H 2.357864 1.405100 2.197568 +H 3.167592 2.737271 1.465714 +H 3.771803 2.751979 -0.913986 +H 4.915736 2.626268 -2.998887 +H 4.056699 1.568304 -4.131745 +H 6.842573 0.996586 -1.491083 +H 9.036798 -0.252950 -1.381858 +H 9.941785 0.378909 -2.787258 +H 9.425873 -1.335883 -2.743713 +H 8.332325 -0.647113 -5.088751 +H 5.726829 0.430944 -5.535052 +H 3.778802 -0.985060 -3.037861 +H 3.182383 -3.025540 -0.568064 +H 2.764915 -2.843436 -2.249945 +H 1.870049 -4.834662 -0.130877 +H -1.412945 -6.697405 0.282613 +H 0.150610 -7.017501 -0.473586 +H -1.271226 -5.473726 2.761685 +H -0.650736 -5.435723 5.218773 +H -0.372690 -7.167322 5.562688 +H 0.980260 -5.997961 5.666724 +H 2.120662 -7.693389 3.956780 +H 1.902058 -7.728877 1.109473 +H 1.173154 -1.688023 -3.796739 +H -0.481188 -2.328721 -3.897724 +H -1.379223 -0.026743 -4.125375 +H -0.255376 -0.437109 -5.424925 +H 0.414432 1.257124 -2.952315 +H 0.124155 1.860365 -4.590007 +H 1.541308 0.852404 -4.264928 +H 3.619348 -0.499281 2.355476 +H 3.628276 -2.096167 1.576019 +H 3.079691 -2.103218 4.059808 +H 1.590620 -1.217587 3.687669 +H 0.794759 -3.076877 2.274355 +H 2.285515 -3.982991 2.604877 +H 1.151402 -3.619858 3.918320 +H -0.888521 0.631736 4.237757 +H -1.446223 2.184540 3.647431 +H -0.021589 2.730822 5.426493 +H 0.960415 3.071756 4.001332 +H 2.232761 1.899899 5.782455 +H 2.173682 0.922159 4.316454 +H 1.126200 0.521377 5.689521 diff --git a/structures_3d/DCYVNCNNKQDGSC-UHFFFAOYSA-N.pdb b/structures_3d/DCYVNCNNKQDGSC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0a6c312f0b4f65b566470ad9316fd9ce954855b4 --- /dev/null +++ b/structures_3d/DCYVNCNNKQDGSC-UHFFFAOYSA-N.pdb @@ -0,0 +1,122 @@ +HETATM 1 N1 UNL 1 -2.507 -3.566 0.556 1.00 0.00 N +HETATM 2 C1 UNL 1 -3.595 -2.606 0.733 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.375 -1.690 1.940 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.137 -0.789 1.862 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.416 0.701 1.611 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.904 1.096 0.206 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.001 0.529 -0.909 1.00 0.00 C +HETATM 8 O1 UNL 1 -2.388 -0.323 -1.705 1.00 0.00 O +HETATM 9 N2 UNL 1 -0.721 1.043 -0.934 1.00 0.00 N +HETATM 10 C7 UNL 1 0.285 0.530 -1.874 1.00 0.00 C +HETATM 11 C8 UNL 1 0.933 -0.740 -1.267 1.00 0.00 C +HETATM 12 O2 UNL 1 1.332 -1.674 -1.960 1.00 0.00 O +HETATM 13 N3 UNL 1 1.183 -0.679 0.093 1.00 0.00 N +HETATM 14 C9 UNL 1 2.049 -1.669 0.705 1.00 0.00 C +HETATM 15 C10 UNL 1 3.488 -1.165 0.587 1.00 0.00 C +HETATM 16 O3 UNL 1 3.788 0.005 0.826 1.00 0.00 O +HETATM 17 N4 UNL 1 4.404 -2.115 0.202 1.00 0.00 N +HETATM 18 C11 UNL 1 5.788 -1.742 -0.127 1.00 0.00 C +HETATM 19 C12 UNL 1 6.408 -2.834 -1.011 1.00 0.00 C +HETATM 20 O4 UNL 1 7.557 -2.894 -1.417 1.00 0.00 O +HETATM 21 O5 UNL 1 5.525 -3.803 -1.359 1.00 0.00 O +HETATM 22 C13 UNL 1 6.629 -1.547 1.144 1.00 0.00 C +HETATM 23 C14 UNL 1 7.717 -0.512 0.970 1.00 0.00 C +HETATM 24 C15 UNL 1 7.401 0.854 1.027 1.00 0.00 C +HETATM 25 C16 UNL 1 8.395 1.817 0.851 1.00 0.00 C +HETATM 26 C17 UNL 1 9.705 1.419 0.618 1.00 0.00 C +HETATM 27 C18 UNL 1 10.039 0.070 0.556 1.00 0.00 C +HETATM 28 C19 UNL 1 9.044 -0.895 0.730 1.00 0.00 C +HETATM 29 O6 UNL 1 10.647 2.391 0.450 1.00 0.00 O +HETATM 30 C20 UNL 1 1.349 1.613 -2.171 1.00 0.00 C +HETATM 31 C21 UNL 1 0.705 2.860 -2.790 1.00 0.00 C +HETATM 32 C22 UNL 1 2.443 1.100 -3.114 1.00 0.00 C +HETATM 33 N5 UNL 1 -4.283 0.724 -0.045 1.00 0.00 N +HETATM 34 C23 UNL 1 -5.360 1.369 0.514 1.00 0.00 C +HETATM 35 O7 UNL 1 -5.241 2.308 1.296 1.00 0.00 O +HETATM 36 C24 UNL 1 -6.727 0.841 0.011 1.00 0.00 C +HETATM 37 C25 UNL 1 -7.827 1.174 1.031 1.00 0.00 C +HETATM 38 C26 UNL 1 -9.244 0.731 0.667 1.00 0.00 C +HETATM 39 S1 UNL 1 -9.878 1.388 -0.911 1.00 0.00 S +HETATM 40 C27 UNL 1 -9.973 3.147 -0.491 1.00 0.00 C +HETATM 41 N6 UNL 1 -6.623 -0.611 -0.268 1.00 0.00 N +HETATM 42 H1 UNL 1 -1.691 -3.073 0.192 1.00 0.00 H +HETATM 43 H2 UNL 1 -2.765 -4.209 -0.193 1.00 0.00 H +HETATM 44 H3 UNL 1 -3.717 -2.031 -0.186 1.00 0.00 H +HETATM 45 H4 UNL 1 -4.524 -3.166 0.887 1.00 0.00 H +HETATM 46 H5 UNL 1 -4.277 -1.091 2.109 1.00 0.00 H +HETATM 47 H6 UNL 1 -3.277 -2.328 2.828 1.00 0.00 H +HETATM 48 H7 UNL 1 -1.637 -0.846 2.839 1.00 0.00 H +HETATM 49 H8 UNL 1 -1.406 -1.163 1.141 1.00 0.00 H +HETATM 50 H9 UNL 1 -3.122 1.063 2.369 1.00 0.00 H +HETATM 51 H10 UNL 1 -1.476 1.236 1.803 1.00 0.00 H +HETATM 52 H11 UNL 1 -2.863 2.190 0.126 1.00 0.00 H +HETATM 53 H12 UNL 1 -0.431 1.683 -0.206 1.00 0.00 H +HETATM 54 H13 UNL 1 -0.227 0.225 -2.796 1.00 0.00 H +HETATM 55 H14 UNL 1 1.214 0.243 0.508 1.00 0.00 H +HETATM 56 H15 UNL 1 1.921 -2.646 0.231 1.00 0.00 H +HETATM 57 H16 UNL 1 1.792 -1.740 1.766 1.00 0.00 H +HETATM 58 H17 UNL 1 4.055 -2.939 -0.284 1.00 0.00 H +HETATM 59 H18 UNL 1 5.733 -0.831 -0.735 1.00 0.00 H +HETATM 60 H19 UNL 1 6.046 -4.391 -1.948 1.00 0.00 H +HETATM 61 H20 UNL 1 7.073 -2.499 1.463 1.00 0.00 H +HETATM 62 H21 UNL 1 6.001 -1.227 1.985 1.00 0.00 H +HETATM 63 H22 UNL 1 6.376 1.176 1.206 1.00 0.00 H +HETATM 64 H23 UNL 1 8.148 2.874 0.894 1.00 0.00 H +HETATM 65 H24 UNL 1 11.059 -0.250 0.366 1.00 0.00 H +HETATM 66 H25 UNL 1 9.311 -1.948 0.667 1.00 0.00 H +HETATM 67 H26 UNL 1 11.513 1.966 0.343 1.00 0.00 H +HETATM 68 H27 UNL 1 1.832 1.916 -1.232 1.00 0.00 H +HETATM 69 H28 UNL 1 0.180 2.614 -3.719 1.00 0.00 H +HETATM 70 H29 UNL 1 -0.014 3.321 -2.105 1.00 0.00 H +HETATM 71 H30 UNL 1 1.464 3.616 -3.020 1.00 0.00 H +HETATM 72 H31 UNL 1 3.145 1.902 -3.368 1.00 0.00 H +HETATM 73 H32 UNL 1 2.016 0.719 -4.047 1.00 0.00 H +HETATM 74 H33 UNL 1 3.029 0.300 -2.651 1.00 0.00 H +HETATM 75 H34 UNL 1 -4.487 -0.021 -0.712 1.00 0.00 H +HETATM 76 H35 UNL 1 -6.913 1.360 -0.936 1.00 0.00 H +HETATM 77 H36 UNL 1 -7.829 2.254 1.224 1.00 0.00 H +HETATM 78 H37 UNL 1 -7.569 0.714 1.995 1.00 0.00 H +HETATM 79 H38 UNL 1 -9.937 1.022 1.464 1.00 0.00 H +HETATM 80 H39 UNL 1 -9.288 -0.362 0.606 1.00 0.00 H +HETATM 81 H40 UNL 1 -10.519 3.290 0.445 1.00 0.00 H +HETATM 82 H41 UNL 1 -10.506 3.675 -1.287 1.00 0.00 H +HETATM 83 H42 UNL 1 -8.972 3.575 -0.407 1.00 0.00 H +HETATM 84 H43 UNL 1 -6.602 -1.119 0.616 1.00 0.00 H +HETATM 85 H44 UNL 1 -7.471 -0.912 -0.751 1.00 0.00 H +CONECT 1 2 42 43 +CONECT 2 3 44 45 +CONECT 3 4 46 47 +CONECT 4 5 48 49 +CONECT 5 6 50 51 +CONECT 6 7 33 52 +CONECT 7 8 8 9 +CONECT 9 10 53 +CONECT 10 11 30 54 +CONECT 11 12 12 13 +CONECT 13 14 55 +CONECT 14 15 56 57 +CONECT 15 16 16 17 +CONECT 17 18 58 +CONECT 18 19 22 59 +CONECT 19 20 20 21 +CONECT 21 60 +CONECT 22 23 61 62 +CONECT 23 24 28 28 +CONECT 24 25 25 63 +CONECT 25 26 64 +CONECT 26 27 27 29 +CONECT 27 28 65 +CONECT 28 66 +CONECT 29 67 +CONECT 30 31 32 68 +CONECT 31 69 70 71 +CONECT 32 72 73 74 +CONECT 33 34 75 +CONECT 34 35 35 36 +CONECT 36 37 41 76 +CONECT 37 38 77 78 +CONECT 38 39 79 80 +CONECT 39 40 +CONECT 40 81 82 83 +CONECT 41 84 85 +END diff --git a/structures_3d/DCYVNCNNKQDGSC-UHFFFAOYSA-N.sdf b/structures_3d/DCYVNCNNKQDGSC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2026ed85dab55d0ec67837dc8511bf1498ddbfde --- /dev/null +++ b/structures_3d/DCYVNCNNKQDGSC-UHFFFAOYSA-N.sdf @@ -0,0 +1,175 @@ + + RDKit 3D + + 85 85 0 0 0 0 0 0 0 0999 V2000 + -2.5073 -3.5664 0.5562 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5948 -2.6063 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3755 -1.6900 1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1375 -0.7886 1.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.7013 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9040 1.0958 0.2061 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0012 0.5290 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3884 -0.3234 -1.7053 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7208 1.0427 -0.9335 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2847 0.5298 -1.8736 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9331 -0.7395 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3324 -1.6742 -1.9596 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1831 -0.6793 0.0934 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0494 -1.6689 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4881 -1.1648 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7883 0.0046 0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4037 -2.1146 0.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7880 -1.7425 -0.1268 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.4081 -2.8337 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5571 -2.8938 -1.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5251 -3.8028 -1.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6293 -1.5469 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7172 -0.5119 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4012 0.8541 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3953 1.8172 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7054 1.4187 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0394 0.0697 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0438 -0.8948 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6470 2.3910 0.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3486 1.6130 -2.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7048 2.8601 -2.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4431 1.1004 -3.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2830 0.7237 -0.0446 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3599 1.3694 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2407 2.3082 1.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7270 0.8409 0.0108 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.8271 1.1744 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2436 0.7312 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8779 1.3876 -0.9110 S 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9732 3.1465 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6233 -0.6106 -0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6906 -3.0733 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7649 -4.2093 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7173 -2.0310 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5239 -3.1661 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2771 -1.0910 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2772 -2.3281 2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6370 -0.8459 2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4063 -1.1626 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1217 1.0633 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4764 1.2356 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8632 2.1902 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4313 1.6832 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2268 0.2248 -2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2137 0.2426 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9214 -2.6458 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7915 -1.7396 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0553 -2.9390 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7334 -0.8310 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0463 -4.3909 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0728 -2.4990 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0015 -1.2265 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3760 1.1757 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1475 2.8740 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0591 -0.2503 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3108 -1.9479 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5131 1.9663 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8320 1.9157 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1798 2.6137 -3.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0143 3.3211 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4636 3.6157 -3.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1446 1.9025 -3.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0157 0.7187 -4.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0287 0.3003 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4875 -0.0211 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9126 1.3598 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8288 2.2544 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5687 0.7144 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9366 1.0220 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2881 -0.3615 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5195 3.2898 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5060 3.6754 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9720 3.5753 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6025 -1.1189 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4712 -0.9117 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 18 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 26 29 1 0 + 10 30 1 0 + 30 31 1 0 + 30 32 1 0 + 6 33 1 0 + 33 34 1 0 + 34 35 2 0 + 34 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 36 41 1 0 + 28 23 2 0 + 1 42 1 0 + 1 43 1 0 + 2 44 1 0 + 2 45 1 0 + 3 46 1 0 + 3 47 1 0 + 4 48 1 0 + 4 49 1 0 + 5 50 1 0 + 5 51 1 0 + 6 52 1 1 + 9 53 1 0 + 10 54 1 6 + 13 55 1 0 + 14 56 1 0 + 14 57 1 0 + 17 58 1 0 + 18 59 1 6 + 21 60 1 0 + 22 61 1 0 + 22 62 1 0 + 24 63 1 0 + 25 64 1 0 + 27 65 1 0 + 28 66 1 0 + 29 67 1 0 + 30 68 1 0 + 31 69 1 0 + 31 70 1 0 + 31 71 1 0 + 32 72 1 0 + 32 73 1 0 + 32 74 1 0 + 33 75 1 0 + 36 76 1 6 + 37 77 1 0 + 37 78 1 0 + 38 79 1 0 + 38 80 1 0 + 40 81 1 0 + 40 82 1 0 + 40 83 1 0 + 41 84 1 0 + 41 85 1 0 +M END diff --git a/structures_3d/DCYVNCNNKQDGSC-UHFFFAOYSA-N.xyz b/structures_3d/DCYVNCNNKQDGSC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bc6b7281c17fd947257e9f69a1b37252658391ad --- /dev/null +++ b/structures_3d/DCYVNCNNKQDGSC-UHFFFAOYSA-N.xyz @@ -0,0 +1,87 @@ +85 + +N -2.507313 -3.566408 0.556199 +C -3.594825 -2.606344 0.732706 +C -3.375488 -1.689968 1.939777 +C -2.137451 -0.788625 1.862422 +C -2.416316 0.701267 1.610810 +C -2.904000 1.095836 0.206128 +C -2.001243 0.528996 -0.909226 +O -2.388447 -0.323446 -1.705312 +N -0.720836 1.042671 -0.933529 +C 0.284740 0.529757 -1.873584 +C 0.933061 -0.739510 -1.266569 +O 1.332450 -1.674193 -1.959566 +N 1.183058 -0.679322 0.093414 +C 2.049357 -1.668943 0.705114 +C 3.488054 -1.164802 0.587288 +O 3.788341 0.004633 0.826266 +N 4.403670 -2.114610 0.202357 +C 5.787951 -1.742454 -0.126839 +C 6.408146 -2.833732 -1.010622 +O 7.557145 -2.893775 -1.417233 +O 5.525127 -3.802819 -1.358969 +C 6.629332 -1.546916 1.143812 +C 7.717222 -0.511891 0.969729 +C 7.401224 0.854061 1.027218 +C 8.395321 1.817169 0.851475 +C 9.705380 1.418677 0.618201 +C 10.039371 0.069662 0.555554 +C 9.043771 -0.894826 0.729603 +O 10.647036 2.390965 0.450055 +C 1.348642 1.612983 -2.170578 +C 0.704812 2.860111 -2.789769 +C 2.443112 1.100440 -3.113963 +N -4.282967 0.723725 -0.044557 +C -5.359899 1.369444 0.513692 +O -5.240698 2.308218 1.295780 +C -6.727022 0.840862 0.010791 +C -7.827096 1.174368 1.031228 +C -9.243570 0.731151 0.666921 +S -9.877875 1.387555 -0.911020 +C -9.973246 3.146503 -0.491425 +N -6.623309 -0.610565 -0.267898 +H -1.690567 -3.073260 0.191730 +H -2.764936 -4.209318 -0.193274 +H -3.717305 -2.030981 -0.185955 +H -4.523868 -3.166105 0.886810 +H -4.277144 -1.091025 2.108568 +H -3.277198 -2.328095 2.827813 +H -1.636984 -0.845891 2.838989 +H -1.406294 -1.162587 1.141042 +H -3.121711 1.063268 2.369061 +H -1.476420 1.235601 1.803176 +H -2.863245 2.190229 0.126061 +H -0.431256 1.683203 -0.206469 +H -0.226765 0.224768 -2.795683 +H 1.213674 0.242580 0.507606 +H 1.921421 -2.645798 0.230693 +H 1.791524 -1.739584 1.765576 +H 4.055286 -2.939031 -0.283923 +H 5.733368 -0.830963 -0.734776 +H 6.046345 -4.390936 -1.947985 +H 7.072766 -2.498979 1.463008 +H 6.001459 -1.226533 1.985486 +H 6.376026 1.175747 1.206119 +H 8.147523 2.873996 0.894488 +H 11.059102 -0.250338 0.366367 +H 9.310847 -1.947897 0.667079 +H 11.513137 1.966298 0.343183 +H 1.831972 1.915676 -1.231963 +H 0.179777 2.613721 -3.719327 +H -0.014291 3.321126 -2.105277 +H 1.463582 3.615746 -3.019767 +H 3.144555 1.902468 -3.367733 +H 2.015665 0.718705 -4.047098 +H 3.028704 0.300339 -2.650774 +H -4.487451 -0.021137 -0.711803 +H -6.912615 1.359826 -0.936381 +H -7.828850 2.254449 1.224033 +H -7.568716 0.714361 1.995181 +H -9.936649 1.022001 1.464178 +H -9.288117 -0.361534 0.606244 +H -10.519454 3.289765 0.444880 +H -10.505983 3.675423 -1.287231 +H -8.971957 3.575349 -0.407443 +H -6.602492 -1.118883 0.615904 +H -7.471186 -0.911674 -0.750759 diff --git a/structures_3d/DDFYFBUWEBINLX-UHFFFAOYSA-M.pdb b/structures_3d/DDFYFBUWEBINLX-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b86019d44dfc63b13deda7e1ef1835f69b7957dc --- /dev/null +++ b/structures_3d/DDFYFBUWEBINLX-UHFFFAOYSA-M.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 -1.036 -0.176 0.774 1.00 0.00 C +HETATM 2 N1 UNL 1 0.106 0.163 -0.173 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 1.211 0.873 0.597 1.00 0.00 C +HETATM 4 C3 UNL 1 0.656 -1.118 -0.783 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.406 1.073 -1.280 1.00 0.00 C +HETATM 6 BR1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 BR1- +HETATM 7 H1 UNL 1 -0.650 -0.829 1.562 1.00 0.00 H +HETATM 8 H2 UNL 1 -1.418 0.755 1.203 1.00 0.00 H +HETATM 9 H3 UNL 1 -1.819 -0.685 0.205 1.00 0.00 H +HETATM 10 H4 UNL 1 1.566 0.205 1.387 1.00 0.00 H +HETATM 11 H5 UNL 1 2.022 1.108 -0.099 1.00 0.00 H +HETATM 12 H6 UNL 1 0.798 1.790 1.028 1.00 0.00 H +HETATM 13 H7 UNL 1 -0.150 -1.615 -1.332 1.00 0.00 H +HETATM 14 H8 UNL 1 1.475 -0.856 -1.460 1.00 0.00 H +HETATM 15 H9 UNL 1 1.019 -1.759 0.026 1.00 0.00 H +HETATM 16 H10 UNL 1 0.427 1.305 -1.951 1.00 0.00 H +HETATM 17 H11 UNL 1 -0.797 1.987 -0.824 1.00 0.00 H +HETATM 18 H12 UNL 1 -1.198 0.547 -1.822 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 4 5 +CONECT 3 10 11 12 +CONECT 4 13 14 15 +CONECT 5 16 17 18 +END diff --git a/structures_3d/DDFYFBUWEBINLX-UHFFFAOYSA-M.sdf b/structures_3d/DDFYFBUWEBINLX-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d8ebb9d53fbcb105e7aab35e64251584a8f00ca6 --- /dev/null +++ b/structures_3d/DDFYFBUWEBINLX-UHFFFAOYSA-M.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 18 16 0 0 0 0 0 0 0 0999 V2000 + -1.0356 -0.1759 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1063 0.1629 -0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2106 0.8730 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6563 -1.1184 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4061 1.0727 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6497 -0.8293 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4181 0.7553 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8189 -0.6849 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5663 0.2054 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0216 1.1084 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7980 1.7900 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1497 -1.6148 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4747 -0.8563 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0195 -1.7592 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4265 1.3054 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7970 1.9871 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1979 0.5469 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 3 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 5 18 1 0 +M CHG 2 2 1 6 -1 +M END diff --git a/structures_3d/DDFYFBUWEBINLX-UHFFFAOYSA-M.xyz b/structures_3d/DDFYFBUWEBINLX-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5ed66367526d07137933c11d1199d9438d0fc43e --- /dev/null +++ b/structures_3d/DDFYFBUWEBINLX-UHFFFAOYSA-M.xyz @@ -0,0 +1,20 @@ +18 + +C -1.035612 -0.175854 0.774444 +N 0.106278 0.162851 -0.173034 +C 1.210570 0.872971 0.596783 +C 0.656296 -1.118415 -0.783105 +C -0.406140 1.072704 -1.280258 +Br -4.990559 0.713629 -2.431906 +H -0.649711 -0.829310 1.562462 +H -1.418053 0.755293 1.202929 +H -1.818904 -0.684859 0.205001 +H 1.566330 0.205442 1.387186 +H 2.021555 1.108393 -0.098759 +H 0.797980 1.790042 1.027653 +H -0.149702 -1.614774 -1.331645 +H 1.474722 -0.856270 -1.460126 +H 1.019493 -1.759218 0.025819 +H 0.426539 1.305431 -1.950615 +H -0.797019 1.987101 -0.824200 +H -1.197888 0.546945 -1.822115 diff --git a/structures_3d/DFQICHCWIIJABH-UHFFFAOYSA-N.pdb b/structures_3d/DFQICHCWIIJABH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5f7ece0dd1dd885e91c24b66fddd2588a4d81626 --- /dev/null +++ b/structures_3d/DFQICHCWIIJABH-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 1.457 -1.388 0.335 1.00 0.00 C +HETATM 2 C2 UNL 1 2.546 -0.549 0.096 1.00 0.00 C +HETATM 3 C3 UNL 1 2.327 0.778 -0.247 1.00 0.00 C +HETATM 4 C4 UNL 1 1.035 1.286 -0.355 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.072 0.453 -0.117 1.00 0.00 C +HETATM 6 C6 UNL 1 0.144 -0.903 0.233 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.961 -1.737 0.471 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.261 -1.243 0.367 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.464 0.086 0.024 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.388 0.936 -0.218 1.00 0.00 C +HETATM 11 O1 UNL 1 -3.752 0.526 -0.067 1.00 0.00 O +HETATM 12 O2 UNL 1 3.420 1.562 -0.472 1.00 0.00 O +HETATM 13 H1 UNL 1 1.644 -2.426 0.602 1.00 0.00 H +HETATM 14 H2 UNL 1 3.559 -0.930 0.176 1.00 0.00 H +HETATM 15 H3 UNL 1 0.879 2.326 -0.624 1.00 0.00 H +HETATM 16 H4 UNL 1 -0.816 -2.781 0.741 1.00 0.00 H +HETATM 17 H5 UNL 1 -3.111 -1.893 0.552 1.00 0.00 H +HETATM 18 H6 UNL 1 -1.562 1.974 -0.486 1.00 0.00 H +HETATM 19 H7 UNL 1 -3.745 1.466 -0.312 1.00 0.00 H +HETATM 20 H8 UNL 1 3.122 2.457 -0.700 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 12 +CONECT 4 5 15 +CONECT 5 6 10 10 +CONECT 6 7 7 +CONECT 7 8 16 +CONECT 8 9 9 17 +CONECT 9 10 11 +CONECT 10 18 +CONECT 11 19 +CONECT 12 20 +END diff --git a/structures_3d/DFQICHCWIIJABH-UHFFFAOYSA-N.sdf b/structures_3d/DFQICHCWIIJABH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c55d7435eab57f023a4b28339ac0968c210aa134 --- /dev/null +++ b/structures_3d/DFQICHCWIIJABH-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 1.4574 -1.3881 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5456 -0.5485 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3270 0.7783 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0347 1.2859 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0719 0.4526 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1436 -0.9035 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9606 -1.7373 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2609 -1.2426 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4644 0.0864 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3879 0.9361 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7523 0.5262 -0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4204 1.5620 -0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6439 -2.4257 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5594 -0.9303 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8785 2.3263 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8163 -2.7810 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1105 -1.8934 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5620 1.9739 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7454 1.4656 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1218 2.4573 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 9 11 1 0 + 3 12 1 0 + 6 1 1 0 + 10 5 2 0 + 1 13 1 0 + 2 14 1 0 + 4 15 1 0 + 7 16 1 0 + 8 17 1 0 + 10 18 1 0 + 11 19 1 0 + 12 20 1 0 +M END diff --git a/structures_3d/DFQICHCWIIJABH-UHFFFAOYSA-N.xyz b/structures_3d/DFQICHCWIIJABH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..efad5874e505407b8bba051cfd6072c759f3e581 --- /dev/null +++ b/structures_3d/DFQICHCWIIJABH-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 1.457435 -1.388119 0.335020 +C 2.545582 -0.548549 0.095557 +C 2.326982 0.778263 -0.246630 +C 1.034693 1.285897 -0.354946 +C -0.071943 0.452611 -0.116778 +C 0.143610 -0.903484 0.233109 +C -0.960645 -1.737297 0.471371 +C -2.260874 -1.242615 0.366582 +C -2.464417 0.086371 0.023545 +C -1.387878 0.936071 -0.218344 +O -3.752288 0.526207 -0.067162 +O 3.420370 1.561960 -0.471608 +H 1.643874 -2.425743 0.602335 +H 3.559352 -0.930257 0.176217 +H 0.878515 2.326306 -0.623553 +H -0.816255 -2.780993 0.741058 +H -3.110526 -1.893407 0.552317 +H -1.562037 1.973883 -0.485939 +H -3.745371 1.465626 -0.312467 +H 3.121821 2.457270 -0.699685 diff --git a/structures_3d/DGEZNRSVGBDHLK-UHFFFAOYSA-N.pdb b/structures_3d/DGEZNRSVGBDHLK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4bd129227fd23b7e5f2269cbf394dc23e5912495 --- /dev/null +++ b/structures_3d/DGEZNRSVGBDHLK-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 0.796 0.402 0.094 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.588 0.650 0.175 1.00 0.00 C +HETATM 3 N1 UNL 1 -1.066 1.866 0.551 1.00 0.00 N +HETATM 4 C3 UNL 1 -2.398 2.070 0.618 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.334 1.105 0.323 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.872 -0.144 -0.064 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.494 -0.391 -0.144 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.031 -1.651 -0.534 1.00 0.00 C +HETATM 9 C8 UNL 1 0.332 -1.896 -0.613 1.00 0.00 C +HETATM 10 C9 UNL 1 1.243 -0.882 -0.303 1.00 0.00 C +HETATM 11 C10 UNL 1 2.621 -1.129 -0.383 1.00 0.00 C +HETATM 12 C11 UNL 1 3.528 -0.126 -0.076 1.00 0.00 C +HETATM 13 C12 UNL 1 3.022 1.098 0.303 1.00 0.00 C +HETATM 14 N2 UNL 1 1.704 1.369 0.390 1.00 0.00 N +HETATM 15 H1 UNL 1 -2.694 3.068 0.927 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.395 1.318 0.391 1.00 0.00 H +HETATM 17 H3 UNL 1 -3.593 -0.923 -0.303 1.00 0.00 H +HETATM 18 H4 UNL 1 -1.728 -2.450 -0.779 1.00 0.00 H +HETATM 19 H5 UNL 1 0.677 -2.881 -0.918 1.00 0.00 H +HETATM 20 H6 UNL 1 2.995 -2.105 -0.685 1.00 0.00 H +HETATM 21 H7 UNL 1 4.597 -0.294 -0.131 1.00 0.00 H +HETATM 22 H8 UNL 1 3.679 1.925 0.557 1.00 0.00 H +CONECT 1 2 10 14 14 +CONECT 2 3 7 7 +CONECT 3 4 4 +CONECT 4 5 15 +CONECT 5 6 6 16 +CONECT 6 7 17 +CONECT 7 8 +CONECT 8 9 9 18 +CONECT 9 10 19 +CONECT 10 11 11 +CONECT 11 12 20 +CONECT 12 13 13 21 +CONECT 13 14 22 +END diff --git a/structures_3d/DGEZNRSVGBDHLK-UHFFFAOYSA-N.sdf b/structures_3d/DGEZNRSVGBDHLK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9e4c6922e147c0860504e7cc8dee3b35bd7eb1e9 --- /dev/null +++ b/structures_3d/DGEZNRSVGBDHLK-UHFFFAOYSA-N.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 0.7958 0.4022 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5882 0.6505 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0657 1.8656 0.5511 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3976 2.0702 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3345 1.1049 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8723 -0.1442 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4942 -0.3911 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0313 -1.6511 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3318 -1.8956 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2431 -0.8821 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6211 -1.1295 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5276 -0.1258 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0225 1.0981 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7036 1.3690 0.3903 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6941 3.0684 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3946 1.3183 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5925 -0.9231 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7280 -2.4500 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6765 -2.8812 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9954 -2.1047 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5966 -0.2942 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6790 1.9254 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 2 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 10 1 1 0 + 14 1 2 0 + 7 6 1 0 + 4 15 1 0 + 5 16 1 0 + 6 17 1 0 + 8 18 1 0 + 9 19 1 0 + 11 20 1 0 + 12 21 1 0 + 13 22 1 0 +M END diff --git a/structures_3d/DGEZNRSVGBDHLK-UHFFFAOYSA-N.xyz b/structures_3d/DGEZNRSVGBDHLK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..513601fc861afa5eb78c1278b0a417342564513c --- /dev/null +++ b/structures_3d/DGEZNRSVGBDHLK-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C 0.795850 0.402245 0.094485 +C -0.588225 0.650474 0.174833 +N -1.065673 1.865630 0.551100 +C -2.397613 2.070175 0.617845 +C -3.334483 1.104901 0.322551 +C -2.872298 -0.144247 -0.064158 +C -1.494188 -0.391143 -0.144101 +C -1.031285 -1.651119 -0.534110 +C 0.331783 -1.895578 -0.613246 +C 1.243078 -0.882060 -0.303006 +C 2.621090 -1.129456 -0.383091 +C 3.527598 -0.125765 -0.075875 +C 3.022488 1.098119 0.303139 +N 1.703627 1.368971 0.390320 +H -2.694135 3.068369 0.926610 +H -4.394608 1.318302 0.391259 +H -3.592537 -0.923149 -0.302522 +H -1.727985 -2.449975 -0.778691 +H 0.676535 -2.881204 -0.918315 +H 2.995360 -2.104659 -0.685008 +H 4.596590 -0.294208 -0.130738 +H 3.679033 1.925377 0.556602 diff --git a/structures_3d/DGPMULSSHXEUNN-UHFFFAOYSA-N.pdb b/structures_3d/DGPMULSSHXEUNN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d513fe9f9310af0635b2deabcb9a01a2e8c8aac7 --- /dev/null +++ b/structures_3d/DGPMULSSHXEUNN-UHFFFAOYSA-N.pdb @@ -0,0 +1,135 @@ +HETATM 1 O1 UNL 1 -4.761 1.929 -4.198 1.00 0.00 O +HETATM 2 C1 UNL 1 -4.150 1.990 -2.992 1.00 0.00 C +HETATM 3 O2 UNL 1 -4.348 2.938 -2.255 1.00 0.00 O +HETATM 4 C2 UNL 1 -3.268 0.780 -2.740 1.00 0.00 C +HETATM 5 O3 UNL 1 -2.417 0.895 -1.593 1.00 0.00 O +HETATM 6 C3 UNL 1 -2.855 0.167 -0.517 1.00 0.00 C +HETATM 7 C4 UNL 1 -3.203 0.861 0.659 1.00 0.00 C +HETATM 8 C5 UNL 1 -3.041 2.364 0.810 1.00 0.00 C +HETATM 9 C6 UNL 1 -1.658 2.916 0.503 1.00 0.00 C +HETATM 10 C7 UNL 1 -1.514 3.825 -0.559 1.00 0.00 C +HETATM 11 C8 UNL 1 -0.261 4.368 -0.859 1.00 0.00 C +HETATM 12 C9 UNL 1 0.860 4.051 -0.090 1.00 0.00 C +HETATM 13 C10 UNL 1 0.751 3.136 0.968 1.00 0.00 C +HETATM 14 C11 UNL 1 -0.511 2.582 1.249 1.00 0.00 C +HETATM 15 O4 UNL 1 -0.596 1.706 2.294 1.00 0.00 O +HETATM 16 C12 UNL 1 2.004 2.692 1.710 1.00 0.00 C +HETATM 17 C13 UNL 1 2.667 1.505 1.028 1.00 0.00 C +HETATM 18 C14 UNL 1 3.355 1.710 -0.179 1.00 0.00 C +HETATM 19 C15 UNL 1 3.762 0.621 -0.952 1.00 0.00 C +HETATM 20 C16 UNL 1 3.496 -0.685 -0.546 1.00 0.00 C +HETATM 21 C17 UNL 1 2.825 -0.913 0.669 1.00 0.00 C +HETATM 22 C18 UNL 1 2.340 -2.315 0.990 1.00 0.00 C +HETATM 23 C19 UNL 1 1.322 -2.884 0.011 1.00 0.00 C +HETATM 24 C20 UNL 1 0.150 -2.188 -0.348 1.00 0.00 C +HETATM 25 C21 UNL 1 -0.820 -2.740 -1.206 1.00 0.00 C +HETATM 26 C22 UNL 1 -2.093 -2.019 -1.627 1.00 0.00 C +HETATM 27 C23 UNL 1 -2.800 -1.244 -0.530 1.00 0.00 C +HETATM 28 C24 UNL 1 -3.296 -1.956 0.574 1.00 0.00 C +HETATM 29 C25 UNL 1 -3.745 -1.270 1.702 1.00 0.00 C +HETATM 30 C26 UNL 1 -3.690 0.124 1.756 1.00 0.00 C +HETATM 31 S1 UNL 1 -4.339 -2.191 3.096 1.00 0.00 S +HETATM 32 O5 UNL 1 -4.875 -3.448 2.619 1.00 0.00 O +HETATM 33 O6 UNL 1 -5.125 -1.306 3.928 1.00 0.00 O +HETATM 34 O7 UNL 1 -3.008 -2.521 3.942 1.00 0.00 O +HETATM 35 C27 UNL 1 -0.574 -4.014 -1.739 1.00 0.00 C +HETATM 36 C28 UNL 1 0.586 -4.715 -1.390 1.00 0.00 C +HETATM 37 C29 UNL 1 1.531 -4.163 -0.523 1.00 0.00 C +HETATM 38 S2 UNL 1 0.841 -6.331 -2.073 1.00 0.00 S +HETATM 39 O8 UNL 1 2.088 -6.856 -1.559 1.00 0.00 O +HETATM 40 O9 UNL 1 0.565 -6.263 -3.490 1.00 0.00 O +HETATM 41 O10 UNL 1 -0.312 -7.227 -1.382 1.00 0.00 O +HETATM 42 O11 UNL 1 -0.027 -0.947 0.194 1.00 0.00 O +HETATM 43 C30 UNL 1 2.495 0.189 1.490 1.00 0.00 C +HETATM 44 O12 UNL 1 1.880 0.007 2.704 1.00 0.00 O +HETATM 45 C31 UNL 1 2.787 -0.435 3.714 1.00 0.00 C +HETATM 46 C32 UNL 1 3.680 0.615 4.371 1.00 0.00 C +HETATM 47 O13 UNL 1 3.780 1.803 4.121 1.00 0.00 O +HETATM 48 O14 UNL 1 4.442 0.077 5.352 1.00 0.00 O +HETATM 49 S3 UNL 1 4.509 0.934 -2.525 1.00 0.00 S +HETATM 50 O15 UNL 1 3.559 1.684 -3.318 1.00 0.00 O +HETATM 51 O16 UNL 1 5.108 -0.292 -3.008 1.00 0.00 O +HETATM 52 O17 UNL 1 5.752 1.910 -2.195 1.00 0.00 O +HETATM 53 S4 UNL 1 -0.089 5.441 -2.262 1.00 0.00 S +HETATM 54 O18 UNL 1 -1.303 6.211 -2.404 1.00 0.00 O +HETATM 55 O19 UNL 1 1.211 6.077 -2.192 1.00 0.00 O +HETATM 56 O20 UNL 1 0.003 4.416 -3.507 1.00 0.00 O +HETATM 57 H1 UNL 1 -5.254 2.773 -4.253 1.00 0.00 H +HETATM 58 H2 UNL 1 -3.921 -0.102 -2.705 1.00 0.00 H +HETATM 59 H3 UNL 1 -2.600 0.681 -3.604 1.00 0.00 H +HETATM 60 H4 UNL 1 -3.278 2.667 1.840 1.00 0.00 H +HETATM 61 H5 UNL 1 -3.805 2.851 0.195 1.00 0.00 H +HETATM 62 H6 UNL 1 -2.377 4.100 -1.166 1.00 0.00 H +HETATM 63 H7 UNL 1 1.825 4.494 -0.329 1.00 0.00 H +HETATM 64 H8 UNL 1 -0.984 0.877 1.943 1.00 0.00 H +HETATM 65 H9 UNL 1 2.720 3.524 1.754 1.00 0.00 H +HETATM 66 H10 UNL 1 1.757 2.479 2.757 1.00 0.00 H +HETATM 67 H11 UNL 1 3.524 2.720 -0.548 1.00 0.00 H +HETATM 68 H12 UNL 1 3.747 -1.521 -1.198 1.00 0.00 H +HETATM 69 H13 UNL 1 3.227 -2.962 1.034 1.00 0.00 H +HETATM 70 H14 UNL 1 1.890 -2.371 1.987 1.00 0.00 H +HETATM 71 H15 UNL 1 -1.810 -1.373 -2.464 1.00 0.00 H +HETATM 72 H16 UNL 1 -2.820 -2.738 -2.034 1.00 0.00 H +HETATM 73 H17 UNL 1 -3.270 -3.045 0.577 1.00 0.00 H +HETATM 74 H18 UNL 1 -3.997 0.639 2.667 1.00 0.00 H +HETATM 75 H19 UNL 1 -3.245 -2.498 4.891 1.00 0.00 H +HETATM 76 H20 UNL 1 -1.288 -4.474 -2.421 1.00 0.00 H +HETATM 77 H21 UNL 1 2.428 -4.726 -0.266 1.00 0.00 H +HETATM 78 H22 UNL 1 0.133 -7.959 -0.902 1.00 0.00 H +HETATM 79 H23 UNL 1 -0.292 -0.335 -0.518 1.00 0.00 H +HETATM 80 H24 UNL 1 2.163 -0.850 4.514 1.00 0.00 H +HETATM 81 H25 UNL 1 3.430 -1.245 3.349 1.00 0.00 H +HETATM 82 H26 UNL 1 4.956 0.843 5.690 1.00 0.00 H +HETATM 83 H27 UNL 1 6.523 1.595 -2.711 1.00 0.00 H +HETATM 84 H28 UNL 1 0.945 4.353 -3.775 1.00 0.00 H +CONECT 1 2 57 +CONECT 2 3 3 4 +CONECT 4 5 58 59 +CONECT 5 6 +CONECT 6 7 27 27 +CONECT 7 8 30 30 +CONECT 8 9 60 61 +CONECT 9 10 10 14 +CONECT 10 11 62 +CONECT 11 12 12 53 +CONECT 12 13 63 +CONECT 13 14 14 16 +CONECT 14 15 +CONECT 15 64 +CONECT 16 17 65 66 +CONECT 17 18 18 43 +CONECT 18 19 67 +CONECT 19 20 20 49 +CONECT 20 21 68 +CONECT 21 22 43 43 +CONECT 22 23 69 70 +CONECT 23 24 24 37 +CONECT 24 25 42 +CONECT 25 26 35 35 +CONECT 26 27 71 72 +CONECT 27 28 +CONECT 28 29 29 73 +CONECT 29 30 31 +CONECT 30 74 +CONECT 31 32 32 33 33 +CONECT 31 34 +CONECT 34 75 +CONECT 35 36 76 +CONECT 36 37 37 38 +CONECT 37 77 +CONECT 38 39 39 40 40 +CONECT 38 41 +CONECT 41 78 +CONECT 42 79 +CONECT 43 44 +CONECT 44 45 +CONECT 45 46 80 81 +CONECT 46 47 47 48 +CONECT 48 82 +CONECT 49 50 50 51 51 +CONECT 49 52 +CONECT 52 83 +CONECT 53 54 54 55 55 +CONECT 53 56 +CONECT 56 84 +END diff --git a/structures_3d/DGPMULSSHXEUNN-UHFFFAOYSA-N.sdf b/structures_3d/DGPMULSSHXEUNN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..903bc8e19a4abbee20b61794e662dfaca7c0d280 --- /dev/null +++ b/structures_3d/DGPMULSSHXEUNN-UHFFFAOYSA-N.sdf @@ -0,0 +1,177 @@ + + RDKit 3D + + 84 88 0 0 0 0 0 0 0 0999 V2000 + -4.7613 1.9288 -4.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1499 1.9898 -2.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3476 2.9380 -2.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2680 0.7796 -2.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4172 0.8951 -1.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8555 0.1672 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2032 0.8608 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0407 2.3643 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6576 2.9165 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5137 3.8251 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2607 4.3679 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8604 4.0508 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7509 3.1362 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5109 2.5823 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5961 1.7064 2.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0038 2.6920 1.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6671 1.5053 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3554 1.7103 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7624 0.6213 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4961 -0.6847 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8253 -0.9125 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3401 -2.3148 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3216 -2.8839 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1500 -2.1877 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8204 -2.7398 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0929 -2.0189 -1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8001 -1.2441 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2965 -1.9563 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7446 -1.2702 1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6897 0.1243 1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3389 -2.1911 3.0962 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8752 -3.4479 2.6193 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1246 -1.3059 3.9281 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0076 -2.5214 3.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5736 -4.0145 -1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5863 -4.7153 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5307 -4.1627 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8411 -6.3310 -2.0731 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0880 -6.8558 -1.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5645 -6.2626 -3.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3115 -7.2269 -1.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0273 -0.9471 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4948 0.1888 1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8802 0.0066 2.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7871 -0.4348 3.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6803 0.6148 4.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7802 1.8034 4.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4417 0.0774 5.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5093 0.9343 -2.5255 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5588 1.6840 -3.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1081 -0.2919 -3.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7517 1.9105 -2.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0886 5.4411 -2.2624 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3030 6.2111 -2.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2105 6.0770 -2.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0033 4.4162 -3.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2542 2.7728 -4.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9210 -0.1022 -2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5999 0.6806 -3.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2780 2.6667 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8052 2.8511 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3769 4.1001 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8246 4.4943 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9838 0.8768 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7201 3.5243 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7572 2.4787 2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5244 2.7202 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7468 -1.5208 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2266 -2.9621 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8904 -2.3710 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8100 -1.3729 -2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8195 -2.7384 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2701 -3.0451 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9972 0.6391 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2453 -2.4980 4.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2883 -4.4737 -2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4283 -4.7261 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1326 -7.9594 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2917 -0.3353 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1626 -0.8500 4.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4301 -1.2454 3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9562 0.8430 5.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5229 1.5947 -2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9453 4.3526 -3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 29 31 1 0 + 31 32 2 0 + 31 33 2 0 + 31 34 1 0 + 25 35 2 0 + 35 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 2 0 + 38 40 2 0 + 38 41 1 0 + 24 42 1 0 + 21 43 2 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 2 0 + 46 48 1 0 + 19 49 1 0 + 49 50 2 0 + 49 51 2 0 + 49 52 1 0 + 11 53 1 0 + 53 54 2 0 + 53 55 2 0 + 53 56 1 0 + 27 6 2 0 + 30 7 2 0 + 14 9 1 0 + 43 17 1 0 + 37 23 1 0 + 1 57 1 0 + 4 58 1 0 + 4 59 1 0 + 8 60 1 0 + 8 61 1 0 + 10 62 1 0 + 12 63 1 0 + 15 64 1 0 + 16 65 1 0 + 16 66 1 0 + 18 67 1 0 + 20 68 1 0 + 22 69 1 0 + 22 70 1 0 + 26 71 1 0 + 26 72 1 0 + 28 73 1 0 + 30 74 1 0 + 34 75 1 0 + 35 76 1 0 + 37 77 1 0 + 41 78 1 0 + 42 79 1 0 + 45 80 1 0 + 45 81 1 0 + 48 82 1 0 + 52 83 1 0 + 56 84 1 0 +M END diff --git a/structures_3d/DGPMULSSHXEUNN-UHFFFAOYSA-N.xyz b/structures_3d/DGPMULSSHXEUNN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..598cbdc64245dd6784ca33ad0315ff4298d9a7ce --- /dev/null +++ b/structures_3d/DGPMULSSHXEUNN-UHFFFAOYSA-N.xyz @@ -0,0 +1,86 @@ +84 + +O -4.761281 1.928778 -4.198109 +C -4.149931 1.989785 -2.992230 +O -4.347602 2.938015 -2.254585 +C -3.267991 0.779634 -2.739873 +O -2.417234 0.895100 -1.593213 +C -2.855460 0.167165 -0.517497 +C -3.203209 0.860755 0.658710 +C -3.040673 2.364329 0.810170 +C -1.657598 2.916497 0.502724 +C -1.513731 3.825113 -0.558989 +C -0.260717 4.367923 -0.859276 +C 0.860372 4.050802 -0.090265 +C 0.750871 3.136156 0.968279 +C -0.510886 2.582273 1.249080 +O -0.596065 1.706377 2.294270 +C 2.003800 2.691984 1.710338 +C 2.667090 1.505257 1.028024 +C 3.355399 1.710297 -0.178900 +C 3.762437 0.621317 -0.951516 +C 3.496066 -0.684690 -0.545985 +C 2.825269 -0.912503 0.669254 +C 2.340135 -2.314800 0.990300 +C 1.321639 -2.883940 0.011094 +C 0.150024 -2.187718 -0.348099 +C -0.820433 -2.739789 -1.205636 +C -2.092917 -2.018866 -1.626665 +C -2.800080 -1.244096 -0.530220 +C -3.296459 -1.956282 0.573706 +C -3.744579 -1.270154 1.702024 +C -3.689733 0.124262 1.756235 +S -4.338932 -2.191105 3.096239 +O -4.875193 -3.447897 2.619337 +O -5.124637 -1.305922 3.928143 +O -3.007636 -2.521445 3.941972 +C -0.573586 -4.014468 -1.739345 +C 0.586313 -4.715272 -1.390038 +C 1.530743 -4.162748 -0.522721 +S 0.841109 -6.331046 -2.073112 +O 2.088028 -6.855805 -1.558612 +O 0.564521 -6.262644 -3.490470 +O -0.311541 -7.226907 -1.382118 +O -0.027253 -0.947103 0.193592 +C 2.494825 0.188817 1.490121 +O 1.880164 0.006608 2.703558 +C 2.787141 -0.434771 3.714291 +C 3.680258 0.614788 4.371093 +O 3.780232 1.803383 4.121137 +O 4.441747 0.077414 5.352416 +S 4.509263 0.934344 -2.525488 +O 3.558788 1.684026 -3.318052 +O 5.108066 -0.291860 -3.007842 +O 5.751733 1.910485 -2.195127 +S -0.088604 5.441060 -2.262423 +O -1.302985 6.211082 -2.403705 +O 1.210540 6.077026 -2.192218 +O 0.003316 4.416247 -3.507026 +H -5.254217 2.772757 -4.253437 +H -3.920966 -0.102171 -2.705051 +H -2.599917 0.680553 -3.604366 +H -3.278000 2.666711 1.839511 +H -3.805237 2.851056 0.194729 +H -2.376940 4.100127 -1.165938 +H 1.824611 4.494291 -0.329050 +H -0.983794 0.876826 1.942968 +H 2.720128 3.524257 1.753642 +H 1.757187 2.478729 2.756763 +H 3.524410 2.720207 -0.547693 +H 3.746768 -1.520765 -1.197502 +H 3.226618 -2.962051 1.034225 +H 1.890405 -2.370986 1.987376 +H -1.809962 -1.372929 -2.464295 +H -2.819508 -2.738353 -2.033625 +H -3.270062 -3.045062 0.576771 +H -3.997209 0.639127 2.667035 +H -3.245279 -2.497975 4.891380 +H -1.288271 -4.473731 -2.420700 +H 2.428278 -4.726080 -0.265760 +H 0.132602 -7.959397 -0.902447 +H -0.291742 -0.335276 -0.518208 +H 2.162629 -0.850038 4.514292 +H 3.430118 -1.245352 3.349385 +H 4.956173 0.842962 5.689990 +H 6.522889 1.594669 -2.711446 +H 0.945346 4.352623 -3.775302 diff --git a/structures_3d/DHBAOKWDXYCGGF-UHFFFAOYSA-N.pdb b/structures_3d/DHBAOKWDXYCGGF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..04e94161fc98759e3d819fdaa6a648ce4541542e --- /dev/null +++ b/structures_3d/DHBAOKWDXYCGGF-UHFFFAOYSA-N.pdb @@ -0,0 +1,87 @@ +HETATM 1 C1 UNL 1 5.183 1.739 0.257 1.00 0.00 C +HETATM 2 C2 UNL 1 4.785 3.220 0.445 1.00 0.00 C +HETATM 3 C3 UNL 1 6.226 1.682 -0.879 1.00 0.00 C +HETATM 4 C4 UNL 1 5.842 1.277 1.575 1.00 0.00 C +HETATM 5 C5 UNL 1 3.999 0.815 -0.086 1.00 0.00 C +HETATM 6 C6 UNL 1 4.200 -0.568 -0.234 1.00 0.00 C +HETATM 7 C7 UNL 1 3.146 -1.434 -0.547 1.00 0.00 C +HETATM 8 C8 UNL 1 1.841 -0.953 -0.705 1.00 0.00 C +HETATM 9 C9 UNL 1 0.693 -1.872 -1.042 1.00 0.00 C +HETATM 10 N1 UNL 1 0.108 -2.759 0.083 1.00 0.00 N1+ +HETATM 11 C10 UNL 1 -0.541 -1.928 1.215 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.758 -1.099 0.885 1.00 0.00 C +HETATM 13 C12 UNL 1 -3.023 -1.679 0.737 1.00 0.00 C +HETATM 14 C13 UNL 1 -4.143 -0.897 0.431 1.00 0.00 C +HETATM 15 C14 UNL 1 -4.050 0.498 0.283 1.00 0.00 C +HETATM 16 C15 UNL 1 -2.788 1.076 0.481 1.00 0.00 C +HETATM 17 C16 UNL 1 -1.667 0.294 0.788 1.00 0.00 C +HETATM 18 C17 UNL 1 -5.304 1.327 -0.053 1.00 0.00 C +HETATM 19 C18 UNL 1 -5.923 0.824 -1.375 1.00 0.00 C +HETATM 20 C19 UNL 1 -5.026 2.837 -0.227 1.00 0.00 C +HETATM 21 C20 UNL 1 -6.340 1.178 1.082 1.00 0.00 C +HETATM 22 C21 UNL 1 -0.904 -3.700 -0.563 1.00 0.00 C +HETATM 23 C22 UNL 1 1.187 -3.627 0.721 1.00 0.00 C +HETATM 24 C23 UNL 1 1.643 0.428 -0.610 1.00 0.00 C +HETATM 25 C24 UNL 1 2.699 1.295 -0.295 1.00 0.00 C +HETATM 26 H1 UNL 1 4.051 3.341 1.250 1.00 0.00 H +HETATM 27 H2 UNL 1 4.360 3.644 -0.472 1.00 0.00 H +HETATM 28 H3 UNL 1 5.656 3.833 0.706 1.00 0.00 H +HETATM 29 H4 UNL 1 5.784 1.983 -1.837 1.00 0.00 H +HETATM 30 H5 UNL 1 7.069 2.353 -0.676 1.00 0.00 H +HETATM 31 H6 UNL 1 6.640 0.676 -1.010 1.00 0.00 H +HETATM 32 H7 UNL 1 5.116 1.269 2.397 1.00 0.00 H +HETATM 33 H8 UNL 1 6.263 0.269 1.498 1.00 0.00 H +HETATM 34 H9 UNL 1 6.663 1.944 1.862 1.00 0.00 H +HETATM 35 H10 UNL 1 5.198 -0.991 -0.121 1.00 0.00 H +HETATM 36 H11 UNL 1 3.381 -2.487 -0.685 1.00 0.00 H +HETATM 37 H12 UNL 1 1.023 -2.556 -1.836 1.00 0.00 H +HETATM 38 H13 UNL 1 -0.145 -1.299 -1.458 1.00 0.00 H +HETATM 39 H14 UNL 1 0.251 -1.294 1.633 1.00 0.00 H +HETATM 40 H15 UNL 1 -0.815 -2.640 2.005 1.00 0.00 H +HETATM 41 H16 UNL 1 -3.175 -2.747 0.877 1.00 0.00 H +HETATM 42 H17 UNL 1 -5.106 -1.396 0.325 1.00 0.00 H +HETATM 43 H18 UNL 1 -2.647 2.153 0.419 1.00 0.00 H +HETATM 44 H19 UNL 1 -0.728 0.807 0.982 1.00 0.00 H +HETATM 45 H20 UNL 1 -6.794 1.426 -1.658 1.00 0.00 H +HETATM 46 H21 UNL 1 -5.198 0.880 -2.196 1.00 0.00 H +HETATM 47 H22 UNL 1 -6.263 -0.215 -1.307 1.00 0.00 H +HETATM 48 H23 UNL 1 -4.631 3.284 0.693 1.00 0.00 H +HETATM 49 H24 UNL 1 -5.944 3.381 -0.479 1.00 0.00 H +HETATM 50 H25 UNL 1 -4.308 3.024 -1.034 1.00 0.00 H +HETATM 51 H26 UNL 1 -7.233 1.782 0.883 1.00 0.00 H +HETATM 52 H27 UNL 1 -6.673 0.142 1.205 1.00 0.00 H +HETATM 53 H28 UNL 1 -5.923 1.505 2.042 1.00 0.00 H +HETATM 54 H29 UNL 1 -1.398 -4.276 0.224 1.00 0.00 H +HETATM 55 H30 UNL 1 -0.366 -4.376 -1.236 1.00 0.00 H +HETATM 56 H31 UNL 1 -1.624 -3.114 -1.140 1.00 0.00 H +HETATM 57 H32 UNL 1 0.701 -4.348 1.387 1.00 0.00 H +HETATM 58 H33 UNL 1 1.861 -2.995 1.304 1.00 0.00 H +HETATM 59 H34 UNL 1 1.724 -4.158 -0.071 1.00 0.00 H +HETATM 60 H35 UNL 1 0.669 0.868 -0.811 1.00 0.00 H +HETATM 61 H36 UNL 1 2.474 2.358 -0.236 1.00 0.00 H +CONECT 1 2 3 4 5 +CONECT 2 26 27 28 +CONECT 3 29 30 31 +CONECT 4 32 33 34 +CONECT 5 6 25 25 +CONECT 6 7 7 35 +CONECT 7 8 36 +CONECT 8 9 24 24 +CONECT 9 10 37 38 +CONECT 10 11 22 23 +CONECT 11 12 39 40 +CONECT 12 13 17 17 +CONECT 13 14 14 41 +CONECT 14 15 42 +CONECT 15 16 16 18 +CONECT 16 17 43 +CONECT 17 44 +CONECT 18 19 20 21 +CONECT 19 45 46 47 +CONECT 20 48 49 50 +CONECT 21 51 52 53 +CONECT 22 54 55 56 +CONECT 23 57 58 59 +CONECT 24 25 60 +CONECT 25 61 +END diff --git a/structures_3d/DHBAOKWDXYCGGF-UHFFFAOYSA-N.sdf b/structures_3d/DHBAOKWDXYCGGF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c6a89b09080bb72ac1977f59f2801b5b408bf4d4 --- /dev/null +++ b/structures_3d/DHBAOKWDXYCGGF-UHFFFAOYSA-N.sdf @@ -0,0 +1,129 @@ + + RDKit 3D + + 61 62 0 0 0 0 0 0 0 0999 V2000 + 5.1829 1.7387 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7851 3.2202 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2259 1.6823 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8418 1.2767 1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9990 0.8153 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2002 -0.5679 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1462 -1.4343 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8414 -0.9529 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6932 -1.8724 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1083 -2.7586 0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5407 -1.9277 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7582 -1.0988 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0231 -1.6794 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1427 -0.8970 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0498 0.4977 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7885 1.0757 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6674 0.2935 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3038 1.3266 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9229 0.8242 -1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0260 2.8369 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3398 1.1779 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9035 -3.6999 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1873 -3.6275 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6433 0.4283 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6986 1.2947 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0511 3.3406 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3596 3.6445 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6563 3.8329 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7835 1.9827 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0685 2.3533 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6404 0.6765 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1164 1.2687 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2631 0.2686 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6630 1.9438 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1976 -0.9911 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3813 -2.4870 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0229 -2.5559 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1448 -1.2993 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2509 -1.2936 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8145 -2.6401 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1751 -2.7472 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1056 -1.3961 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6468 2.1526 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7283 0.8071 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7942 1.4263 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1983 0.8803 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2625 -0.2150 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6314 3.2845 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9443 3.3808 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3077 3.0237 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2331 1.7815 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6734 0.1416 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9230 1.5048 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3985 -4.2761 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3658 -4.3759 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6239 -3.1144 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7013 -4.3482 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8610 -2.9952 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7244 -4.1575 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6688 0.8682 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4743 2.3575 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 15 18 1 0 + 18 19 1 0 + 18 20 1 0 + 18 21 1 0 + 10 22 1 0 + 10 23 1 0 + 8 24 2 0 + 24 25 1 0 + 25 5 2 0 + 17 12 2 0 + 2 26 1 0 + 2 27 1 0 + 2 28 1 0 + 3 29 1 0 + 3 30 1 0 + 3 31 1 0 + 4 32 1 0 + 4 33 1 0 + 4 34 1 0 + 6 35 1 0 + 7 36 1 0 + 9 37 1 0 + 9 38 1 0 + 11 39 1 0 + 11 40 1 0 + 13 41 1 0 + 14 42 1 0 + 16 43 1 0 + 17 44 1 0 + 19 45 1 0 + 19 46 1 0 + 19 47 1 0 + 20 48 1 0 + 20 49 1 0 + 20 50 1 0 + 21 51 1 0 + 21 52 1 0 + 21 53 1 0 + 22 54 1 0 + 22 55 1 0 + 22 56 1 0 + 23 57 1 0 + 23 58 1 0 + 23 59 1 0 + 24 60 1 0 + 25 61 1 0 +M CHG 1 10 1 +M END diff --git a/structures_3d/DHBAOKWDXYCGGF-UHFFFAOYSA-N.xyz b/structures_3d/DHBAOKWDXYCGGF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..72ca6901b4d40d7e08863aedb835e76667e18bc4 --- /dev/null +++ b/structures_3d/DHBAOKWDXYCGGF-UHFFFAOYSA-N.xyz @@ -0,0 +1,63 @@ +61 + +C 5.182866 1.738708 0.256890 +C 4.785120 3.220193 0.444677 +C 6.225877 1.682261 -0.879263 +C 5.841753 1.276653 1.574979 +C 3.998991 0.815304 -0.086355 +C 4.200157 -0.567930 -0.233967 +C 3.146239 -1.434266 -0.547255 +C 1.841386 -0.952891 -0.704740 +C 0.693164 -1.872448 -1.042296 +N 0.108258 -2.758572 0.082813 +C -0.540743 -1.927680 1.214880 +C -1.758201 -1.098800 0.885223 +C -3.023077 -1.679398 0.737053 +C -4.142729 -0.897020 0.431267 +C -4.049757 0.497676 0.282662 +C -2.788488 1.075714 0.480739 +C -1.667358 0.293547 0.787790 +C -5.303774 1.326649 -0.052554 +C -5.922876 0.824166 -1.375306 +C -5.026029 2.836905 -0.226893 +C -6.339766 1.177926 1.082077 +C -0.903530 -3.699942 -0.562907 +C 1.187270 -3.627471 0.720997 +C 1.643338 0.428341 -0.609613 +C 2.698617 1.294656 -0.295218 +H 4.051074 3.340635 1.250017 +H 4.359621 3.644487 -0.472007 +H 5.656253 3.832876 0.706261 +H 5.783535 1.982651 -1.836722 +H 7.068547 2.353321 -0.675892 +H 6.640355 0.676471 -1.010390 +H 5.116421 1.268658 2.396897 +H 6.263104 0.268577 1.497693 +H 6.663040 1.943815 1.861787 +H 5.197604 -0.991106 -0.120981 +H 3.381343 -2.487010 -0.685450 +H 1.022874 -2.555940 -1.836387 +H -0.144798 -1.299279 -1.457811 +H 0.250877 -1.293638 1.633190 +H -0.814519 -2.640122 2.005009 +H -3.175104 -2.747244 0.876820 +H -5.105570 -1.396077 0.324996 +H -2.646821 2.152584 0.419386 +H -0.728312 0.807122 0.981646 +H -6.794208 1.426342 -1.657644 +H -5.198275 0.880349 -2.196147 +H -6.262500 -0.214967 -1.306878 +H -4.631441 3.284494 0.692706 +H -5.944323 3.380826 -0.478983 +H -4.307664 3.023661 -1.033657 +H -7.233110 1.781539 0.883328 +H -6.673375 0.141558 1.204516 +H -5.923006 1.504822 2.042265 +H -1.398491 -4.276130 0.224204 +H -0.365824 -4.375947 -1.235898 +H -1.623858 -3.114435 -1.139809 +H 0.701273 -4.348161 1.386946 +H 1.861031 -2.995188 1.304328 +H 1.724402 -4.157545 -0.070856 +H 0.668842 0.868219 -0.810681 +H 2.474295 2.357503 -0.236320 diff --git a/structures_3d/DHEQXMRUPNDRPG-UHFFFAOYSA-N.pdb b/structures_3d/DHEQXMRUPNDRPG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c5f536f0367a3c582cb2d8c93b0cee9e74d73dd --- /dev/null +++ b/structures_3d/DHEQXMRUPNDRPG-UHFFFAOYSA-N.pdb @@ -0,0 +1,6 @@ +HETATM 1 N1 UNL 1 0.000 0.000 0.096 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -0.265 0.998 0.786 1.00 0.00 O +HETATM 3 O2 UNL 1 -0.904 -0.584 -0.525 1.00 0.00 O1- +HETATM 4 O3 UNL 1 1.169 -0.414 0.027 1.00 0.00 O1- +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/DHEQXMRUPNDRPG-UHFFFAOYSA-N.sdf b/structures_3d/DHEQXMRUPNDRPG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bc451cb751e59c2ac508b49fc1b8fba7057f6865 --- /dev/null +++ b/structures_3d/DHEQXMRUPNDRPG-UHFFFAOYSA-N.sdf @@ -0,0 +1,13 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2653 0.9981 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9037 -0.5837 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1689 -0.4145 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 3 1 1 3 -1 4 -1 +M END diff --git a/structures_3d/DHEQXMRUPNDRPG-UHFFFAOYSA-N.xyz b/structures_3d/DHEQXMRUPNDRPG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..763a27c1a3234ea5fd0db2a7ee5bbf3db18d7a5e --- /dev/null +++ b/structures_3d/DHEQXMRUPNDRPG-UHFFFAOYSA-N.xyz @@ -0,0 +1,6 @@ +4 + +N 0.000000 0.000000 0.096019 +O -0.265293 0.998148 0.786191 +O -0.903657 -0.583656 -0.525083 +O 1.168950 -0.414492 0.026948 diff --git a/structures_3d/DHMQDGOQFOQNFH-UHFFFAOYSA-N.pdb b/structures_3d/DHMQDGOQFOQNFH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..77c409e24b202642a8ae10b7ae2aa66e018718f3 --- /dev/null +++ b/structures_3d/DHMQDGOQFOQNFH-UHFFFAOYSA-N.pdb @@ -0,0 +1,15 @@ +HETATM 1 C1 UNL 1 -0.577 -0.098 -0.515 1.00 0.00 C +HETATM 2 C2 UNL 1 0.832 -0.058 0.060 1.00 0.00 C +HETATM 3 O1 UNL 1 1.147 0.247 1.199 1.00 0.00 O +HETATM 4 O2 UNL 1 1.769 -0.408 -0.842 1.00 0.00 O +HETATM 5 N1 UNL 1 -1.575 0.290 0.499 1.00 0.00 N +HETATM 6 H1 UNL 1 -0.792 -1.115 -0.857 1.00 0.00 H +HETATM 7 H2 UNL 1 -0.636 0.595 -1.359 1.00 0.00 H +HETATM 8 H3 UNL 1 2.614 -0.341 -0.349 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.321 1.214 0.856 1.00 0.00 H +HETATM 10 H5 UNL 1 -1.461 -0.326 1.308 1.00 0.00 H +CONECT 1 2 5 6 7 +CONECT 2 3 3 4 +CONECT 4 8 +CONECT 5 9 10 +END diff --git a/structures_3d/DHMQDGOQFOQNFH-UHFFFAOYSA-N.sdf b/structures_3d/DHMQDGOQFOQNFH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..25d973b35d9b37c1aac713f32384c83ada5381ad --- /dev/null +++ b/structures_3d/DHMQDGOQFOQNFH-UHFFFAOYSA-N.sdf @@ -0,0 +1,24 @@ + + RDKit 3D + + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.5771 -0.0985 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8317 -0.0584 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1473 0.2471 1.1993 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7694 -0.4084 -0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5752 0.2900 0.4993 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7920 -1.1149 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6361 0.5954 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6138 -0.3406 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3208 1.2138 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4611 -0.3255 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 1 5 1 0 + 1 6 1 0 + 1 7 1 0 + 4 8 1 0 + 5 9 1 0 + 5 10 1 0 +M END diff --git a/structures_3d/DHMQDGOQFOQNFH-UHFFFAOYSA-N.xyz b/structures_3d/DHMQDGOQFOQNFH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0b9ef9ce85a54e81a4ca067a951852fe3bd36ac9 --- /dev/null +++ b/structures_3d/DHMQDGOQFOQNFH-UHFFFAOYSA-N.xyz @@ -0,0 +1,12 @@ +10 + +C -0.577114 -0.098450 -0.515181 +C 0.831657 -0.058387 0.059508 +O 1.147319 0.247055 1.199285 +O 1.769440 -0.408385 -0.842437 +N -1.575163 0.290047 0.499292 +H -0.792017 -1.114879 -0.857007 +H -0.636062 0.595402 -1.358537 +H 2.613804 -0.340645 -0.348879 +H -1.320753 1.213781 0.856276 +H -1.461111 -0.325539 1.307680 diff --git a/structures_3d/DHXVGJBLRPWPCS-UHFFFAOYSA-N.pdb b/structures_3d/DHXVGJBLRPWPCS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f1be7ce581e70677bfec3cc71d17e0c3a6a9fa55 --- /dev/null +++ b/structures_3d/DHXVGJBLRPWPCS-UHFFFAOYSA-N.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 UNL 1 0.315 -1.146 0.360 1.00 0.00 C +HETATM 2 C2 UNL 1 1.361 -0.139 -0.107 1.00 0.00 C +HETATM 3 C3 UNL 1 0.851 1.286 0.063 1.00 0.00 C +HETATM 4 O1 UNL 1 -0.391 1.464 -0.617 1.00 0.00 O +HETATM 5 C4 UNL 1 -1.414 0.611 -0.103 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.036 -0.854 -0.284 1.00 0.00 C +HETATM 7 H1 UNL 1 0.637 -2.164 0.117 1.00 0.00 H +HETATM 8 H2 UNL 1 0.219 -1.090 1.451 1.00 0.00 H +HETATM 9 H3 UNL 1 2.297 -0.278 0.443 1.00 0.00 H +HETATM 10 H4 UNL 1 1.570 -0.320 -1.169 1.00 0.00 H +HETATM 11 H5 UNL 1 1.570 1.993 -0.364 1.00 0.00 H +HETATM 12 H6 UNL 1 0.726 1.541 1.122 1.00 0.00 H +HETATM 13 H7 UNL 1 -1.592 0.849 0.952 1.00 0.00 H +HETATM 14 H8 UNL 1 -2.336 0.827 -0.651 1.00 0.00 H +HETATM 15 H9 UNL 1 -0.968 -1.077 -1.355 1.00 0.00 H +HETATM 16 H10 UNL 1 -1.809 -1.503 0.142 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 5 +CONECT 5 6 13 14 +CONECT 6 15 16 +END diff --git a/structures_3d/DHXVGJBLRPWPCS-UHFFFAOYSA-N.sdf b/structures_3d/DHXVGJBLRPWPCS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c7b0f600d61da88fff4b32a6b98b02ee06aca6c3 --- /dev/null +++ b/structures_3d/DHXVGJBLRPWPCS-UHFFFAOYSA-N.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.3154 -1.1460 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3608 -0.1389 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8509 1.2862 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3914 1.4642 -0.6171 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4138 0.6106 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0359 -0.8539 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6371 -2.1645 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2185 -1.0901 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2969 -0.2779 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5702 -0.3201 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5696 1.9926 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7261 1.5408 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5916 0.8494 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3362 0.8274 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9678 -1.0772 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8087 -1.5026 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 1 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 5 13 1 0 + 5 14 1 0 + 6 15 1 0 + 6 16 1 0 +M END diff --git a/structures_3d/DHXVGJBLRPWPCS-UHFFFAOYSA-N.xyz b/structures_3d/DHXVGJBLRPWPCS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fc23c76da747cd4299784cb9ccac50074283436e --- /dev/null +++ b/structures_3d/DHXVGJBLRPWPCS-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C 0.315398 -1.146022 0.360033 +C 1.360802 -0.138936 -0.107430 +C 0.850903 1.286197 0.063334 +O -0.391418 1.464207 -0.617126 +C -1.413805 0.610633 -0.103114 +C -1.035908 -0.853876 -0.283577 +H 0.637104 -2.164497 0.116559 +H 0.218517 -1.090097 1.451244 +H 2.296853 -0.277928 0.443425 +H 1.570152 -0.320088 -1.168913 +H 1.569621 1.992558 -0.364050 +H 0.726126 1.540786 1.122415 +H -1.591590 0.849412 0.952071 +H -2.336217 0.827442 -0.651116 +H -0.967821 -1.077169 -1.355441 +H -1.808716 -1.502622 0.141685 diff --git a/structures_3d/DIJHOEDUEQJIOS-UHFFFAOYSA-J.pdb b/structures_3d/DIJHOEDUEQJIOS-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4c4bb2ba57970095fbf137bd325532d80489c475 --- /dev/null +++ b/structures_3d/DIJHOEDUEQJIOS-UHFFFAOYSA-J.pdb @@ -0,0 +1,198 @@ +HETATM 1 NA1 UNL 1 12.425 3.526 1.334 1.00 0.00 NA +HETATM 2 O1 UNL 1 10.615 3.617 0.406 1.00 0.00 O +HETATM 3 S1 UNL 1 10.044 5.167 0.500 1.00 0.00 S +HETATM 4 O2 UNL 1 11.166 6.111 0.157 1.00 0.00 O +HETATM 5 O3 UNL 1 9.596 5.446 1.916 1.00 0.00 O +HETATM 6 C1 UNL 1 8.706 5.505 -0.588 1.00 0.00 C +HETATM 7 C2 UNL 1 7.517 4.651 -0.330 1.00 0.00 C +HETATM 8 C3 UNL 1 7.723 3.187 -0.474 1.00 0.00 C +HETATM 9 O4 UNL 1 6.511 2.451 -0.217 1.00 0.00 O +HETATM 10 C4 UNL 1 6.574 1.058 -0.322 1.00 0.00 C +HETATM 11 C5 UNL 1 7.754 0.435 -0.659 1.00 0.00 C +HETATM 12 C6 UNL 1 7.785 -0.948 -0.755 1.00 0.00 C +HETATM 13 C7 UNL 1 6.702 -1.752 -0.533 1.00 0.00 C +HETATM 14 C8 UNL 1 5.512 -1.096 -0.192 1.00 0.00 C +HETATM 15 C9 UNL 1 5.454 0.287 -0.089 1.00 0.00 C +HETATM 16 C10 UNL 1 4.313 1.175 0.254 1.00 0.00 C +HETATM 17 N1 UNL 1 3.127 0.852 -0.518 1.00 0.00 N +HETATM 18 C11 UNL 1 1.993 1.632 -0.748 1.00 0.00 C +HETATM 19 O5 UNL 1 1.958 2.889 -0.562 1.00 0.00 O +HETATM 20 N2 UNL 1 0.886 0.823 -1.217 1.00 0.00 N +HETATM 21 C12 UNL 1 1.442 -0.442 -1.552 1.00 0.00 C +HETATM 22 C13 UNL 1 2.908 -0.405 -1.210 1.00 0.00 C +HETATM 23 N3 UNL 1 3.127 -1.526 -0.314 1.00 0.00 N +HETATM 24 C14 UNL 1 4.416 -2.094 0.012 1.00 0.00 C +HETATM 25 C15 UNL 1 1.850 -1.907 0.145 1.00 0.00 C +HETATM 26 O6 UNL 1 1.666 -2.505 1.245 1.00 0.00 O +HETATM 27 N4 UNL 1 0.845 -1.512 -0.816 1.00 0.00 N +HETATM 28 C16 UNL 1 -0.360 -2.301 -0.735 1.00 0.00 C +HETATM 29 N5 UNL 1 -1.593 -1.573 -0.646 1.00 0.00 N +HETATM 30 C17 UNL 1 -2.247 -0.405 -1.144 1.00 0.00 C +HETATM 31 N6 UNL 1 -1.509 0.772 -0.783 1.00 0.00 N +HETATM 32 C18 UNL 1 -0.362 1.522 -1.210 1.00 0.00 C +HETATM 33 C19 UNL 1 -2.213 1.318 0.352 1.00 0.00 C +HETATM 34 O7 UNL 1 -1.730 1.986 1.311 1.00 0.00 O +HETATM 35 N7 UNL 1 -3.603 0.958 0.199 1.00 0.00 N +HETATM 36 C20 UNL 1 -3.587 -0.321 -0.484 1.00 0.00 C +HETATM 37 C21 UNL 1 -4.729 -0.550 -1.412 1.00 0.00 C +HETATM 38 N8 UNL 1 -3.618 -1.371 0.532 1.00 0.00 N +HETATM 39 C22 UNL 1 -2.554 -2.220 0.234 1.00 0.00 C +HETATM 40 O8 UNL 1 -2.460 -3.408 0.690 1.00 0.00 O +HETATM 41 C23 UNL 1 -4.575 -1.451 1.602 1.00 0.00 C +HETATM 42 C24 UNL 1 -5.705 -0.506 1.453 1.00 0.00 C +HETATM 43 C25 UNL 1 -5.784 0.816 1.070 1.00 0.00 C +HETATM 44 C26 UNL 1 -4.700 1.752 0.665 1.00 0.00 C +HETATM 45 C27 UNL 1 -6.990 1.506 1.006 1.00 0.00 C +HETATM 46 O9 UNL 1 -7.014 2.836 0.613 1.00 0.00 O +HETATM 47 C28 UNL 1 -8.147 3.638 0.506 1.00 0.00 C +HETATM 48 C29 UNL 1 -7.652 5.013 0.039 1.00 0.00 C +HETATM 49 C30 UNL 1 -8.859 5.923 -0.092 1.00 0.00 C +HETATM 50 S2 UNL 1 -8.279 7.529 -0.637 1.00 0.00 S +HETATM 51 O10 UNL 1 -7.506 7.343 -1.910 1.00 0.00 O +HETATM 52 O11 UNL 1 -9.430 8.456 -0.800 1.00 0.00 O +HETATM 53 O12 UNL 1 -7.209 8.054 0.566 1.00 0.00 O +HETATM 54 NA2 UNL 1 -5.495 8.780 -0.263 1.00 0.00 NA +HETATM 55 C31 UNL 1 -8.168 0.875 1.330 1.00 0.00 C +HETATM 56 C32 UNL 1 -8.120 -0.440 1.715 1.00 0.00 C +HETATM 57 C33 UNL 1 -6.921 -1.114 1.775 1.00 0.00 C +HETATM 58 O13 UNL 1 -6.947 -2.435 2.169 1.00 0.00 O +HETATM 59 C34 UNL 1 -8.114 -3.134 2.512 1.00 0.00 C +HETATM 60 C35 UNL 1 -7.694 -4.535 2.870 1.00 0.00 C +HETATM 61 C36 UNL 1 -6.989 -5.230 1.746 1.00 0.00 C +HETATM 62 S3 UNL 1 -8.016 -5.360 0.328 1.00 0.00 S +HETATM 63 O14 UNL 1 -8.280 -3.981 -0.236 1.00 0.00 O +HETATM 64 O15 UNL 1 -9.273 -6.110 0.621 1.00 0.00 O +HETATM 65 O16 UNL 1 -7.170 -6.182 -0.895 1.00 0.00 O +HETATM 66 NA3 UNL 1 -7.557 -5.361 -2.705 1.00 0.00 NA +HETATM 67 C37 UNL 1 -2.504 -0.454 -2.644 1.00 0.00 C +HETATM 68 C38 UNL 1 3.715 -0.507 -2.477 1.00 0.00 C +HETATM 69 C39 UNL 1 1.278 -0.775 -3.024 1.00 0.00 C +HETATM 70 O17 UNL 1 6.656 -3.103 -0.609 1.00 0.00 O +HETATM 71 C40 UNL 1 7.558 -4.088 -0.889 1.00 0.00 C +HETATM 72 C41 UNL 1 8.689 -4.153 0.078 1.00 0.00 C +HETATM 73 C42 UNL 1 8.122 -4.410 1.474 1.00 0.00 C +HETATM 74 S4 UNL 1 9.409 -4.498 2.672 1.00 0.00 S +HETATM 75 O18 UNL 1 10.132 -3.177 2.659 1.00 0.00 O +HETATM 76 O19 UNL 1 10.315 -5.629 2.317 1.00 0.00 O +HETATM 77 O20 UNL 1 8.684 -4.782 4.176 1.00 0.00 O +HETATM 78 NA4 UNL 1 6.874 -3.844 4.294 1.00 0.00 NA +HETATM 79 H1 UNL 1 8.463 6.584 -0.475 1.00 0.00 H +HETATM 80 H2 UNL 1 9.051 5.395 -1.657 1.00 0.00 H +HETATM 81 H3 UNL 1 6.744 4.938 -1.104 1.00 0.00 H +HETATM 82 H4 UNL 1 7.036 4.933 0.632 1.00 0.00 H +HETATM 83 H5 UNL 1 8.014 2.933 -1.511 1.00 0.00 H +HETATM 84 H6 UNL 1 8.513 2.793 0.194 1.00 0.00 H +HETATM 85 H7 UNL 1 8.650 1.021 -0.849 1.00 0.00 H +HETATM 86 H8 UNL 1 8.732 -1.375 -1.035 1.00 0.00 H +HETATM 87 H9 UNL 1 4.079 0.936 1.330 1.00 0.00 H +HETATM 88 H10 UNL 1 4.601 2.222 0.174 1.00 0.00 H +HETATM 89 H11 UNL 1 4.426 -2.337 1.093 1.00 0.00 H +HETATM 90 H12 UNL 1 4.630 -3.001 -0.596 1.00 0.00 H +HETATM 91 H13 UNL 1 -0.286 -3.053 0.109 1.00 0.00 H +HETATM 92 H14 UNL 1 -0.437 -2.986 -1.642 1.00 0.00 H +HETATM 93 H15 UNL 1 -0.272 2.472 -0.606 1.00 0.00 H +HETATM 94 H16 UNL 1 -0.596 1.928 -2.246 1.00 0.00 H +HETATM 95 H17 UNL 1 -5.096 0.353 -1.904 1.00 0.00 H +HETATM 96 H18 UNL 1 -4.426 -1.371 -2.130 1.00 0.00 H +HETATM 97 H19 UNL 1 -5.641 -1.002 -0.920 1.00 0.00 H +HETATM 98 H20 UNL 1 -4.037 -1.167 2.544 1.00 0.00 H +HETATM 99 H21 UNL 1 -4.982 -2.481 1.702 1.00 0.00 H +HETATM 100 H22 UNL 1 -4.413 2.393 1.531 1.00 0.00 H +HETATM 101 H23 UNL 1 -5.105 2.447 -0.094 1.00 0.00 H +HETATM 102 H24 UNL 1 -8.813 3.285 -0.323 1.00 0.00 H +HETATM 103 H25 UNL 1 -8.769 3.719 1.396 1.00 0.00 H +HETATM 104 H26 UNL 1 -7.109 4.918 -0.922 1.00 0.00 H +HETATM 105 H27 UNL 1 -6.943 5.442 0.774 1.00 0.00 H +HETATM 106 H28 UNL 1 -9.358 6.007 0.888 1.00 0.00 H +HETATM 107 H29 UNL 1 -9.521 5.478 -0.841 1.00 0.00 H +HETATM 108 H30 UNL 1 -9.085 1.456 1.264 1.00 0.00 H +HETATM 109 H31 UNL 1 -9.051 -0.931 1.969 1.00 0.00 H +HETATM 110 H32 UNL 1 -8.576 -2.709 3.453 1.00 0.00 H +HETATM 111 H33 UNL 1 -8.903 -3.168 1.772 1.00 0.00 H +HETATM 112 H34 UNL 1 -6.993 -4.448 3.753 1.00 0.00 H +HETATM 113 H35 UNL 1 -8.568 -5.121 3.242 1.00 0.00 H +HETATM 114 H36 UNL 1 -6.040 -4.694 1.467 1.00 0.00 H +HETATM 115 H37 UNL 1 -6.743 -6.257 2.119 1.00 0.00 H +HETATM 116 H38 UNL 1 -1.626 0.107 -3.087 1.00 0.00 H +HETATM 117 H39 UNL 1 -3.377 0.130 -2.955 1.00 0.00 H +HETATM 118 H40 UNL 1 -2.439 -1.479 -3.005 1.00 0.00 H +HETATM 119 H41 UNL 1 4.726 -0.015 -2.398 1.00 0.00 H +HETATM 120 H42 UNL 1 3.229 0.067 -3.318 1.00 0.00 H +HETATM 121 H43 UNL 1 3.952 -1.554 -2.753 1.00 0.00 H +HETATM 122 H44 UNL 1 2.009 -1.541 -3.352 1.00 0.00 H +HETATM 123 H45 UNL 1 0.284 -1.297 -3.117 1.00 0.00 H +HETATM 124 H46 UNL 1 1.220 0.116 -3.668 1.00 0.00 H +HETATM 125 H47 UNL 1 6.994 -5.075 -0.887 1.00 0.00 H +HETATM 126 H48 UNL 1 7.918 -3.985 -1.954 1.00 0.00 H +HETATM 127 H49 UNL 1 9.352 -3.301 0.053 1.00 0.00 H +HETATM 128 H50 UNL 1 9.254 -5.114 -0.152 1.00 0.00 H +HETATM 129 H51 UNL 1 7.446 -3.576 1.773 1.00 0.00 H +HETATM 130 H52 UNL 1 7.499 -5.325 1.414 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 5 +CONECT 3 6 +CONECT 6 7 79 80 +CONECT 7 8 81 82 +CONECT 8 9 83 84 +CONECT 9 10 +CONECT 10 11 15 15 +CONECT 11 12 12 85 +CONECT 12 13 86 +CONECT 13 14 14 70 +CONECT 14 15 24 +CONECT 15 16 +CONECT 16 17 87 88 +CONECT 17 18 22 +CONECT 18 19 19 20 +CONECT 20 21 32 +CONECT 21 22 27 69 +CONECT 22 23 68 +CONECT 23 24 25 +CONECT 24 89 90 +CONECT 25 26 26 27 +CONECT 27 28 +CONECT 28 29 91 92 +CONECT 29 30 39 +CONECT 30 31 36 67 +CONECT 31 32 33 +CONECT 32 93 94 +CONECT 33 34 34 35 +CONECT 35 36 44 +CONECT 36 37 38 +CONECT 37 95 96 97 +CONECT 38 39 41 +CONECT 39 40 40 +CONECT 41 42 98 99 +CONECT 42 43 57 57 +CONECT 43 44 45 45 +CONECT 44 100 101 +CONECT 45 46 55 +CONECT 46 47 +CONECT 47 48 102 103 +CONECT 48 49 104 105 +CONECT 49 50 106 107 +CONECT 50 51 51 52 52 +CONECT 50 53 +CONECT 53 54 +CONECT 55 56 56 108 +CONECT 56 57 109 +CONECT 57 58 +CONECT 58 59 +CONECT 59 60 110 111 +CONECT 60 61 112 113 +CONECT 61 62 114 115 +CONECT 62 63 63 64 64 +CONECT 62 65 +CONECT 65 66 +CONECT 67 116 117 118 +CONECT 68 119 120 121 +CONECT 69 122 123 124 +CONECT 70 71 +CONECT 71 72 125 126 +CONECT 72 73 127 128 +CONECT 73 74 129 130 +CONECT 74 75 75 76 76 +CONECT 74 77 +CONECT 77 78 +END diff --git a/structures_3d/DIJHOEDUEQJIOS-UHFFFAOYSA-J.sdf b/structures_3d/DIJHOEDUEQJIOS-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..730e1e89e01afd6c353413a169e7ea57b4ea0a6b --- /dev/null +++ b/structures_3d/DIJHOEDUEQJIOS-UHFFFAOYSA-J.sdf @@ -0,0 +1,273 @@ + + RDKit 3D + +130138 0 0 0 0 0 0 0 0999 V2000 + 12.4253 3.5258 1.3343 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 10.6150 3.6174 0.4062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0435 5.1667 0.4997 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1664 6.1110 0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5962 5.4460 1.9162 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7063 5.5050 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5173 4.6506 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7227 3.1868 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5109 2.4510 -0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5739 1.0579 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7537 0.4350 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7847 -0.9481 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7016 -1.7522 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5120 -1.0956 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4536 0.2867 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3133 1.1745 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1268 0.8515 -0.5179 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9926 1.6323 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9585 2.8886 -0.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8858 0.8226 -1.2171 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4416 -0.4423 -1.5521 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9077 -0.4050 -1.2099 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.1274 -1.5265 -0.3145 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4163 -2.0939 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8501 -1.9067 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6660 -2.5052 1.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8445 -1.5115 -0.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3600 -2.3007 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5929 -1.5731 -0.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2467 -0.4049 -1.1441 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5091 0.7719 -0.7827 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3623 1.5218 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2132 1.3175 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7301 1.9865 1.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6034 0.9575 0.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5874 -0.3207 -0.4843 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.7294 -0.5499 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6178 -1.3713 0.5319 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5535 -2.2203 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4597 -3.4084 0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5746 -1.4509 1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7045 -0.5058 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7843 0.8156 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7005 1.7522 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9895 1.5055 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0141 2.8360 0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1469 3.6379 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6518 5.0134 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8586 5.9226 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2794 7.5286 -0.6367 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5062 7.3425 -1.9101 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4301 8.4558 -0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2089 8.0544 0.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4954 8.7804 -0.2626 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -8.1682 0.8750 1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1201 -0.4404 1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9208 -1.1144 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9467 -2.4350 2.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1142 -3.1337 2.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6945 -4.5349 2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9893 -5.2299 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0158 -5.3597 0.3276 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2803 -3.9813 -0.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2727 -6.1102 0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1698 -6.1816 -0.8947 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5568 -5.3607 -2.7052 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -2.5035 -0.4539 -2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7153 -0.5069 -2.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2781 -0.7753 -3.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6559 -3.1030 -0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5576 -4.0878 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6891 -4.1531 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1216 -4.4097 1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4094 -4.4983 2.6718 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1322 -3.1773 2.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3148 -5.6295 2.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6845 -4.7818 4.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8744 -3.8440 4.2939 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 8.4630 6.5841 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0510 5.3954 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7444 4.9382 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0361 4.9335 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0136 2.9334 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5126 2.7926 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6503 1.0211 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7316 -1.3752 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0794 0.9357 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6012 2.2224 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4257 -2.3373 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6303 -3.0012 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2865 -3.0531 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4371 -2.9857 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2719 2.4715 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5962 1.9278 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0958 0.3531 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4264 -1.3708 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6409 -1.0019 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0366 -1.1668 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9824 -2.4808 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4127 2.3925 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1053 2.4469 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8128 3.2853 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7692 3.7187 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1087 4.9184 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9429 5.4424 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3580 6.0073 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5215 5.4781 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0851 1.4561 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0506 -0.9315 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5757 -2.7090 3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9029 -3.1676 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9929 -4.4482 3.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5678 -5.1213 3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0402 -4.6940 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7429 -6.2572 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6263 0.1070 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3768 0.1305 -2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4392 -1.4793 -3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7263 -0.0150 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2286 0.0671 -3.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9523 -1.5543 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0089 -1.5415 -3.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2837 -1.2970 -3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2203 0.1156 -3.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9939 -5.0745 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9182 -3.9851 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3520 -3.3012 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2535 -5.1136 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4458 -3.5760 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4988 -5.3249 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 2 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 23 25 1 0 + 25 26 2 0 + 25 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 31 33 1 0 + 33 34 2 0 + 33 35 1 0 + 35 36 1 0 + 36 37 1 6 + 36 38 1 0 + 38 39 1 0 + 39 40 2 0 + 38 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 43 45 2 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 2 0 + 50 52 2 0 + 50 53 1 0 + 53 54 1 0 + 45 55 1 0 + 55 56 2 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 2 0 + 62 64 2 0 + 62 65 1 0 + 65 66 1 0 + 30 67 1 6 + 22 68 1 6 + 21 69 1 6 + 13 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 2 0 + 74 76 2 0 + 74 77 1 0 + 77 78 1 0 + 15 10 2 0 + 22 17 1 0 + 39 29 1 0 + 57 42 2 0 + 24 14 1 0 + 36 30 1 0 + 32 20 1 0 + 44 35 1 0 + 27 21 1 0 + 6 79 1 0 + 6 80 1 0 + 7 81 1 0 + 7 82 1 0 + 8 83 1 0 + 8 84 1 0 + 11 85 1 0 + 12 86 1 0 + 16 87 1 0 + 16 88 1 0 + 24 89 1 0 + 24 90 1 0 + 28 91 1 0 + 28 92 1 0 + 32 93 1 0 + 32 94 1 0 + 37 95 1 0 + 37 96 1 0 + 37 97 1 0 + 41 98 1 0 + 41 99 1 0 + 44100 1 0 + 44101 1 0 + 47102 1 0 + 47103 1 0 + 48104 1 0 + 48105 1 0 + 49106 1 0 + 49107 1 0 + 55108 1 0 + 56109 1 0 + 59110 1 0 + 59111 1 0 + 60112 1 0 + 60113 1 0 + 61114 1 0 + 61115 1 0 + 67116 1 0 + 67117 1 0 + 67118 1 0 + 68119 1 0 + 68120 1 0 + 68121 1 0 + 69122 1 0 + 69123 1 0 + 69124 1 0 + 71125 1 0 + 71126 1 0 + 72127 1 0 + 72128 1 0 + 73129 1 0 + 73130 1 0 +M END diff --git a/structures_3d/DIJHOEDUEQJIOS-UHFFFAOYSA-J.xyz b/structures_3d/DIJHOEDUEQJIOS-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..25bec24af1d10118dc1f9e987ac178f12d75cb58 --- /dev/null +++ b/structures_3d/DIJHOEDUEQJIOS-UHFFFAOYSA-J.xyz @@ -0,0 +1,132 @@ +130 + +Na 12.425273 3.525762 1.334347 +O 10.615019 3.617412 0.406160 +S 10.043550 5.166735 0.499655 +O 11.166369 6.111029 0.156547 +O 9.596247 5.446027 1.916229 +C 8.706292 5.504955 -0.588185 +C 7.517322 4.650618 -0.330100 +C 7.722685 3.186829 -0.474302 +O 6.510871 2.450963 -0.216523 +C 6.573875 1.057902 -0.321581 +C 7.753659 0.435012 -0.658996 +C 7.784747 -0.948144 -0.755462 +C 6.701589 -1.752232 -0.533190 +C 5.512029 -1.095609 -0.191745 +C 5.453644 0.286675 -0.088587 +C 4.313344 1.174501 0.253973 +N 3.126769 0.851504 -0.517897 +C 1.992563 1.632318 -0.747576 +O 1.958455 2.888570 -0.562077 +N 0.885753 0.822621 -1.217057 +C 1.441647 -0.442296 -1.552079 +C 2.907659 -0.405022 -1.209933 +N 3.127419 -1.526493 -0.314478 +C 4.416282 -2.093858 0.012230 +C 1.850111 -1.906719 0.144725 +O 1.665957 -2.505239 1.244995 +N 0.844538 -1.511518 -0.815980 +C -0.359972 -2.300687 -0.734805 +N -1.592899 -1.573123 -0.646030 +C -2.246749 -0.404927 -1.144117 +N -1.509116 0.771925 -0.782667 +C -0.362302 1.521778 -1.210077 +C -2.213238 1.317518 0.352300 +O -1.730143 1.986451 1.310935 +N -3.603367 0.957513 0.199028 +C -3.587407 -0.320660 -0.484311 +C -4.729415 -0.549898 -1.412049 +N -3.617810 -1.371301 0.531936 +C -2.553507 -2.220272 0.234145 +O -2.459657 -3.408436 0.689544 +C -4.574645 -1.450858 1.602246 +C -5.704510 -0.505753 1.453180 +C -5.784275 0.815567 1.070463 +C -4.700463 1.752202 0.665341 +C -6.989519 1.505523 1.005829 +O -7.014063 2.836016 0.613293 +C -8.146914 3.637879 0.506410 +C -7.651771 5.013432 0.038944 +C -8.858566 5.922615 -0.091987 +S -8.279433 7.528643 -0.636725 +O -7.506163 7.342508 -1.910113 +O -9.430081 8.455778 -0.800038 +O -7.208858 8.054403 0.566103 +Na -5.495443 8.780449 -0.262644 +C -8.168222 0.875000 1.330298 +C -8.120125 -0.440421 1.714858 +C -6.920778 -1.114355 1.775217 +O -6.946697 -2.435010 2.168942 +C -8.114173 -3.133702 2.512107 +C -7.694485 -4.534889 2.870240 +C -6.989281 -5.229851 1.746158 +S -8.015801 -5.359674 0.327568 +O -8.280304 -3.981348 -0.236179 +O -9.272679 -6.110194 0.620512 +O -7.169786 -6.181558 -0.894657 +Na -7.556804 -5.360698 -2.705152 +C -2.503519 -0.453859 -2.643528 +C 3.715337 -0.506889 -2.477374 +C 1.278086 -0.775341 -3.023621 +O 6.655862 -3.103025 -0.608580 +C 7.557552 -4.087751 -0.889026 +C 8.689059 -4.153139 0.077879 +C 8.121637 -4.409730 1.474063 +S 9.409431 -4.498292 2.671848 +O 10.132199 -3.177291 2.658557 +O 10.314828 -5.629467 2.316953 +O 8.684460 -4.781752 4.175974 +Na 6.874396 -3.844027 4.293929 +H 8.463028 6.584065 -0.474668 +H 9.051045 5.395377 -1.657208 +H 6.744374 4.938220 -1.104396 +H 7.036087 4.933461 0.632275 +H 8.013554 2.933385 -1.510568 +H 8.512628 2.792555 0.194031 +H 8.650345 1.021055 -0.848546 +H 8.731637 -1.375207 -1.034878 +H 4.079442 0.935661 1.330155 +H 4.601177 2.222418 0.174449 +H 4.425699 -2.337265 1.093056 +H 4.630282 -3.001188 -0.595617 +H -0.286461 -3.053095 0.109361 +H -0.437130 -2.985662 -1.642302 +H -0.271852 2.471517 -0.606119 +H -0.596195 1.927811 -2.245767 +H -5.095848 0.353100 -1.904225 +H -4.426378 -1.370799 -2.130344 +H -5.640886 -1.001856 -0.920175 +H -4.036627 -1.166751 2.544163 +H -4.982446 -2.480830 1.702329 +H -4.412723 2.392544 1.531353 +H -5.105335 2.446935 -0.094441 +H -8.812818 3.285283 -0.322639 +H -8.769189 3.718695 1.395603 +H -7.108691 4.918422 -0.922146 +H -6.942945 5.442412 0.773767 +H -9.357971 6.007256 0.888499 +H -9.521478 5.478083 -0.841410 +H -9.085052 1.456055 1.263692 +H -9.050555 -0.931480 1.968655 +H -8.575668 -2.708998 3.452598 +H -8.902890 -3.167596 1.772025 +H -6.992868 -4.448202 3.752591 +H -8.567776 -5.121276 3.242380 +H -6.040153 -4.694040 1.467139 +H -6.742907 -6.257164 2.118960 +H -1.626318 0.107006 -3.087267 +H -3.376794 0.130500 -2.954685 +H -2.439226 -1.479343 -3.005168 +H 4.726302 -0.014999 -2.397838 +H 3.228552 0.067110 -3.318100 +H 3.952298 -1.554268 -2.753330 +H 2.008868 -1.541456 -3.351607 +H 0.283726 -1.296953 -3.117146 +H 1.220301 0.115631 -3.668011 +H 6.993881 -5.074506 -0.887426 +H 7.918229 -3.985145 -1.953644 +H 9.351999 -3.301234 0.053451 +H 9.253504 -5.113601 -0.152489 +H 7.445832 -3.576043 1.773318 +H 7.498808 -5.324930 1.414074 diff --git a/structures_3d/DIWVBIXQCNRCFE-MRVPVSSYSA-N.pdb b/structures_3d/DIWVBIXQCNRCFE-MRVPVSSYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f01196e8040b947144a0ee56ea412c4d16e86b77 --- /dev/null +++ b/structures_3d/DIWVBIXQCNRCFE-MRVPVSSYSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 -2.678 -1.636 -0.835 1.00 0.00 C +HETATM 2 O1 UNL 1 -1.403 -1.028 -0.982 1.00 0.00 O +HETATM 3 C2 UNL 1 -1.029 -0.239 0.151 1.00 0.00 C +HETATM 4 C3 UNL 1 0.481 -0.054 0.105 1.00 0.00 C +HETATM 5 C4 UNL 1 1.252 -0.209 1.268 1.00 0.00 C +HETATM 6 C5 UNL 1 2.634 -0.015 1.234 1.00 0.00 C +HETATM 7 C6 UNL 1 3.262 0.339 0.041 1.00 0.00 C +HETATM 8 C7 UNL 1 2.509 0.501 -1.119 1.00 0.00 C +HETATM 9 C8 UNL 1 1.127 0.309 -1.088 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.743 1.125 0.230 1.00 0.00 C +HETATM 11 O2 UNL 1 -2.502 1.615 -0.593 1.00 0.00 O +HETATM 12 O3 UNL 1 -1.494 1.791 1.382 1.00 0.00 O +HETATM 13 H1 UNL 1 -3.462 -0.886 -0.703 1.00 0.00 H +HETATM 14 H2 UNL 1 -2.893 -2.205 -1.744 1.00 0.00 H +HETATM 15 H3 UNL 1 -2.675 -2.329 0.013 1.00 0.00 H +HETATM 16 H4 UNL 1 -1.293 -0.800 1.057 1.00 0.00 H +HETATM 17 H5 UNL 1 0.780 -0.476 2.211 1.00 0.00 H +HETATM 18 H6 UNL 1 3.222 -0.139 2.140 1.00 0.00 H +HETATM 19 H7 UNL 1 4.338 0.488 0.016 1.00 0.00 H +HETATM 20 H8 UNL 1 2.996 0.776 -2.051 1.00 0.00 H +HETATM 21 H9 UNL 1 0.550 0.435 -2.003 1.00 0.00 H +HETATM 22 H10 UNL 1 -1.980 2.636 1.271 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 +CONECT 3 4 10 16 +CONECT 4 5 5 9 +CONECT 5 6 17 +CONECT 6 7 7 18 +CONECT 7 8 19 +CONECT 8 9 9 20 +CONECT 9 21 +CONECT 10 11 11 12 +CONECT 12 22 +END diff --git a/structures_3d/DIWVBIXQCNRCFE-MRVPVSSYSA-N.sdf b/structures_3d/DIWVBIXQCNRCFE-MRVPVSSYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7d6d5e70f09e1fa2ff87db14e131d27a3be0b85a --- /dev/null +++ b/structures_3d/DIWVBIXQCNRCFE-MRVPVSSYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -2.6780 -1.6362 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4026 -1.0284 -0.9823 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0285 -0.2388 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4808 -0.0537 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2521 -0.2086 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6345 -0.0149 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2619 0.3388 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5088 0.5012 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1268 0.3090 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7427 1.1253 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5024 1.6148 -0.5929 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4945 1.7914 1.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4621 -0.8856 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8929 -2.2045 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6755 -2.3289 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2930 -0.8001 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7804 -0.4760 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2222 -0.1386 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3380 0.4880 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9963 0.7755 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5504 0.4349 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9801 2.6356 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 3 10 1 0 + 10 11 2 0 + 10 12 1 0 + 9 4 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 3 16 1 0 + 5 17 1 0 + 6 18 1 0 + 7 19 1 0 + 8 20 1 0 + 9 21 1 0 + 12 22 1 0 +M END diff --git a/structures_3d/DIWVBIXQCNRCFE-MRVPVSSYSA-N.xyz b/structures_3d/DIWVBIXQCNRCFE-MRVPVSSYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..29f068ec0121c6e65b828e635846108fad71455b --- /dev/null +++ b/structures_3d/DIWVBIXQCNRCFE-MRVPVSSYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C -2.677951 -1.636200 -0.834526 +O -1.402593 -1.028384 -0.982280 +C -1.028503 -0.238814 0.151013 +C 0.480814 -0.053729 0.105087 +C 1.252052 -0.208550 1.267900 +C 2.634492 -0.014924 1.234203 +C 3.261903 0.338828 0.041280 +C 2.508796 0.501169 -1.119499 +C 1.126777 0.309010 -1.088178 +C -1.742717 1.125254 0.230024 +O -2.502405 1.614824 -0.592933 +O -1.494470 1.791352 1.382193 +H -3.462076 -0.885608 -0.703261 +H -2.892876 -2.204520 -1.743583 +H -2.675488 -2.328939 0.012577 +H -1.292955 -0.800143 1.057215 +H 0.780356 -0.476037 2.210887 +H 3.222234 -0.138617 2.140067 +H 4.338037 0.488004 0.015832 +H 2.996291 0.775531 -2.051304 +H 0.550374 0.434910 -2.003499 +H -1.980091 2.635582 1.270786 diff --git a/structures_3d/DIWVBIXQCNRCFE-QMMMGPOBSA-N.pdb b/structures_3d/DIWVBIXQCNRCFE-QMMMGPOBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f01196e8040b947144a0ee56ea412c4d16e86b77 --- /dev/null +++ b/structures_3d/DIWVBIXQCNRCFE-QMMMGPOBSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 -2.678 -1.636 -0.835 1.00 0.00 C +HETATM 2 O1 UNL 1 -1.403 -1.028 -0.982 1.00 0.00 O +HETATM 3 C2 UNL 1 -1.029 -0.239 0.151 1.00 0.00 C +HETATM 4 C3 UNL 1 0.481 -0.054 0.105 1.00 0.00 C +HETATM 5 C4 UNL 1 1.252 -0.209 1.268 1.00 0.00 C +HETATM 6 C5 UNL 1 2.634 -0.015 1.234 1.00 0.00 C +HETATM 7 C6 UNL 1 3.262 0.339 0.041 1.00 0.00 C +HETATM 8 C7 UNL 1 2.509 0.501 -1.119 1.00 0.00 C +HETATM 9 C8 UNL 1 1.127 0.309 -1.088 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.743 1.125 0.230 1.00 0.00 C +HETATM 11 O2 UNL 1 -2.502 1.615 -0.593 1.00 0.00 O +HETATM 12 O3 UNL 1 -1.494 1.791 1.382 1.00 0.00 O +HETATM 13 H1 UNL 1 -3.462 -0.886 -0.703 1.00 0.00 H +HETATM 14 H2 UNL 1 -2.893 -2.205 -1.744 1.00 0.00 H +HETATM 15 H3 UNL 1 -2.675 -2.329 0.013 1.00 0.00 H +HETATM 16 H4 UNL 1 -1.293 -0.800 1.057 1.00 0.00 H +HETATM 17 H5 UNL 1 0.780 -0.476 2.211 1.00 0.00 H +HETATM 18 H6 UNL 1 3.222 -0.139 2.140 1.00 0.00 H +HETATM 19 H7 UNL 1 4.338 0.488 0.016 1.00 0.00 H +HETATM 20 H8 UNL 1 2.996 0.776 -2.051 1.00 0.00 H +HETATM 21 H9 UNL 1 0.550 0.435 -2.003 1.00 0.00 H +HETATM 22 H10 UNL 1 -1.980 2.636 1.271 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 +CONECT 3 4 10 16 +CONECT 4 5 5 9 +CONECT 5 6 17 +CONECT 6 7 7 18 +CONECT 7 8 19 +CONECT 8 9 9 20 +CONECT 9 21 +CONECT 10 11 11 12 +CONECT 12 22 +END diff --git a/structures_3d/DIWVBIXQCNRCFE-QMMMGPOBSA-N.sdf b/structures_3d/DIWVBIXQCNRCFE-QMMMGPOBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7d6d5e70f09e1fa2ff87db14e131d27a3be0b85a --- /dev/null +++ b/structures_3d/DIWVBIXQCNRCFE-QMMMGPOBSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -2.6780 -1.6362 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4026 -1.0284 -0.9823 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0285 -0.2388 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4808 -0.0537 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2521 -0.2086 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6345 -0.0149 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2619 0.3388 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5088 0.5012 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1268 0.3090 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7427 1.1253 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5024 1.6148 -0.5929 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4945 1.7914 1.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4621 -0.8856 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8929 -2.2045 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6755 -2.3289 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2930 -0.8001 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7804 -0.4760 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2222 -0.1386 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3380 0.4880 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9963 0.7755 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5504 0.4349 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9801 2.6356 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 3 10 1 0 + 10 11 2 0 + 10 12 1 0 + 9 4 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 3 16 1 0 + 5 17 1 0 + 6 18 1 0 + 7 19 1 0 + 8 20 1 0 + 9 21 1 0 + 12 22 1 0 +M END diff --git a/structures_3d/DIWVBIXQCNRCFE-QMMMGPOBSA-N.xyz b/structures_3d/DIWVBIXQCNRCFE-QMMMGPOBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..29f068ec0121c6e65b828e635846108fad71455b --- /dev/null +++ b/structures_3d/DIWVBIXQCNRCFE-QMMMGPOBSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C -2.677951 -1.636200 -0.834526 +O -1.402593 -1.028384 -0.982280 +C -1.028503 -0.238814 0.151013 +C 0.480814 -0.053729 0.105087 +C 1.252052 -0.208550 1.267900 +C 2.634492 -0.014924 1.234203 +C 3.261903 0.338828 0.041280 +C 2.508796 0.501169 -1.119499 +C 1.126777 0.309010 -1.088178 +C -1.742717 1.125254 0.230024 +O -2.502405 1.614824 -0.592933 +O -1.494470 1.791352 1.382193 +H -3.462076 -0.885608 -0.703261 +H -2.892876 -2.204520 -1.743583 +H -2.675488 -2.328939 0.012577 +H -1.292955 -0.800143 1.057215 +H 0.780356 -0.476037 2.210887 +H 3.222234 -0.138617 2.140067 +H 4.338037 0.488004 0.015832 +H 2.996291 0.775531 -2.051304 +H 0.550374 0.434910 -2.003499 +H -1.980091 2.635582 1.270786 diff --git a/structures_3d/DJCUVPBWCYTCLE-UHFFFAOYSA-J.pdb b/structures_3d/DJCUVPBWCYTCLE-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0d3338ddcf80a9d58129d8c0aaa2befebf524b2a --- /dev/null +++ b/structures_3d/DJCUVPBWCYTCLE-UHFFFAOYSA-J.pdb @@ -0,0 +1,266 @@ +HETATM 1 NA1 UNL 1 -11.689 7.427 3.507 1.00 0.00 NA +HETATM 2 O1 UNL 1 -10.382 5.887 3.290 1.00 0.00 O +HETATM 3 S1 UNL 1 -10.272 4.973 4.690 1.00 0.00 S +HETATM 4 O2 UNL 1 -11.667 4.816 5.226 1.00 0.00 O +HETATM 5 O3 UNL 1 -9.488 5.813 5.675 1.00 0.00 O +HETATM 6 C1 UNL 1 -9.467 3.443 4.437 1.00 0.00 C +HETATM 7 C2 UNL 1 -10.106 2.513 3.466 1.00 0.00 C +HETATM 8 C3 UNL 1 -10.229 3.102 2.047 1.00 0.00 C +HETATM 9 C4 UNL 1 -10.834 2.067 1.203 1.00 0.00 C +HETATM 10 C5 UNL 1 -12.245 2.101 1.214 1.00 0.00 C +HETATM 11 C6 UNL 1 -12.960 1.151 0.610 1.00 0.00 C +HETATM 12 C7 UNL 1 -12.319 0.113 -0.039 1.00 0.00 C +HETATM 13 C8 UNL 1 -10.916 -0.002 -0.105 1.00 0.00 C +HETATM 14 C9 UNL 1 -10.166 1.023 0.542 1.00 0.00 C +HETATM 15 C10 UNL 1 -8.765 1.429 0.731 1.00 0.00 C +HETATM 16 N1 UNL 1 -7.840 1.183 -0.352 1.00 0.00 N +HETATM 17 C11 UNL 1 -6.711 2.080 -0.361 1.00 0.00 C +HETATM 18 O4 UNL 1 -6.609 3.159 0.308 1.00 0.00 O +HETATM 19 N2 UNL 1 -5.705 1.577 -1.243 1.00 0.00 N +HETATM 20 C12 UNL 1 -6.112 0.280 -1.684 1.00 0.00 C +HETATM 21 C13 UNL 1 -7.609 0.320 -1.473 1.00 0.00 C +HETATM 22 C14 UNL 1 -8.320 0.825 -2.691 1.00 0.00 C +HETATM 23 N3 UNL 1 -7.986 -1.009 -1.060 1.00 0.00 N +HETATM 24 C15 UNL 1 -9.191 -1.763 -1.252 1.00 0.00 C +HETATM 25 C16 UNL 1 -10.452 -1.161 -0.777 1.00 0.00 C +HETATM 26 C17 UNL 1 -11.366 -2.093 -1.310 1.00 0.00 C +HETATM 27 C18 UNL 1 -12.723 -1.913 -1.210 1.00 0.00 C +HETATM 28 C19 UNL 1 -13.189 -0.814 -0.578 1.00 0.00 C +HETATM 29 C20 UNL 1 -10.938 -3.407 -1.868 1.00 0.00 C +HETATM 30 C21 UNL 1 -10.881 -4.511 -0.858 1.00 0.00 C +HETATM 31 C22 UNL 1 -12.177 -4.940 -0.255 1.00 0.00 C +HETATM 32 S2 UNL 1 -13.265 -5.727 -1.394 1.00 0.00 S +HETATM 33 O5 UNL 1 -13.537 -5.014 -2.641 1.00 0.00 O +HETATM 34 O6 UNL 1 -12.634 -7.074 -1.800 1.00 0.00 O +HETATM 35 O7 UNL 1 -14.716 -6.172 -0.654 1.00 0.00 O +HETATM 36 NA2 UNL 1 -14.559 -5.832 1.350 1.00 0.00 NA +HETATM 37 C23 UNL 1 -6.866 -1.536 -0.372 1.00 0.00 C +HETATM 38 O8 UNL 1 -6.934 -2.508 0.423 1.00 0.00 O +HETATM 39 N4 UNL 1 -5.712 -0.767 -0.758 1.00 0.00 N +HETATM 40 C24 UNL 1 -4.494 -1.227 -0.128 1.00 0.00 C +HETATM 41 N5 UNL 1 -3.295 -0.617 -0.615 1.00 0.00 N +HETATM 42 C25 UNL 1 -2.829 0.437 -1.488 1.00 0.00 C +HETATM 43 N6 UNL 1 -3.314 1.742 -1.167 1.00 0.00 N +HETATM 44 C26 UNL 1 -4.560 2.469 -1.459 1.00 0.00 C +HETATM 45 C27 UNL 1 -2.308 2.397 -0.402 1.00 0.00 C +HETATM 46 O9 UNL 1 -2.489 3.472 0.219 1.00 0.00 O +HETATM 47 N7 UNL 1 -1.091 1.660 -0.449 1.00 0.00 N +HETATM 48 C28 UNL 1 -1.331 0.540 -1.302 1.00 0.00 C +HETATM 49 N8 UNL 1 -0.955 -0.707 -0.708 1.00 0.00 N +HETATM 50 C29 UNL 1 -2.094 -1.227 -0.079 1.00 0.00 C +HETATM 51 O10 UNL 1 -2.050 -2.113 0.833 1.00 0.00 O +HETATM 52 C30 UNL 1 0.252 -1.535 -0.593 1.00 0.00 C +HETATM 53 N9 UNL 1 1.437 -0.759 -0.863 1.00 0.00 N +HETATM 54 C31 UNL 1 1.771 0.632 -1.087 1.00 0.00 C +HETATM 55 N10 UNL 1 1.265 1.515 -0.059 1.00 0.00 N +HETATM 56 C32 UNL 1 0.013 2.169 0.309 1.00 0.00 C +HETATM 57 C33 UNL 1 2.336 1.820 0.857 1.00 0.00 C +HETATM 58 O11 UNL 1 2.259 2.518 1.906 1.00 0.00 O +HETATM 59 N11 UNL 1 3.539 1.192 0.383 1.00 0.00 N +HETATM 60 C34 UNL 1 3.252 0.761 -0.947 1.00 0.00 C +HETATM 61 N12 UNL 1 3.739 -0.564 -1.238 1.00 0.00 N +HETATM 62 C35 UNL 1 2.671 -1.461 -0.952 1.00 0.00 C +HETATM 63 O12 UNL 1 2.837 -2.715 -0.803 1.00 0.00 O +HETATM 64 C36 UNL 1 4.985 -1.124 -1.722 1.00 0.00 C +HETATM 65 N13 UNL 1 6.054 -0.604 -0.892 1.00 0.00 N +HETATM 66 C37 UNL 1 6.586 0.645 -0.465 1.00 0.00 C +HETATM 67 N14 UNL 1 5.927 1.183 0.729 1.00 0.00 N +HETATM 68 C38 UNL 1 4.625 1.183 1.345 1.00 0.00 C +HETATM 69 C39 UNL 1 6.987 1.904 1.397 1.00 0.00 C +HETATM 70 O13 UNL 1 6.856 2.963 2.059 1.00 0.00 O +HETATM 71 N15 UNL 1 8.153 1.140 1.124 1.00 0.00 N +HETATM 72 C40 UNL 1 7.990 0.338 -0.067 1.00 0.00 C +HETATM 73 N16 UNL 1 8.015 -1.071 0.306 1.00 0.00 N +HETATM 74 C41 UNL 1 6.859 -1.635 -0.291 1.00 0.00 C +HETATM 75 O14 UNL 1 6.603 -2.888 -0.277 1.00 0.00 O +HETATM 76 C42 UNL 1 8.906 -1.942 1.099 1.00 0.00 C +HETATM 77 C43 UNL 1 10.300 -1.528 0.766 1.00 0.00 C +HETATM 78 C44 UNL 1 11.012 -0.303 0.882 1.00 0.00 C +HETATM 79 C45 UNL 1 10.560 0.934 1.402 1.00 0.00 C +HETATM 80 C46 UNL 1 9.247 1.269 2.057 1.00 0.00 C +HETATM 81 C47 UNL 1 11.337 2.059 1.452 1.00 0.00 C +HETATM 82 C48 UNL 1 10.887 3.353 1.942 1.00 0.00 C +HETATM 83 C49 UNL 1 11.791 4.491 1.503 1.00 0.00 C +HETATM 84 C50 UNL 1 11.889 4.731 0.045 1.00 0.00 C +HETATM 85 S3 UNL 1 10.273 5.188 -0.600 1.00 0.00 S +HETATM 86 O15 UNL 1 9.803 6.425 0.102 1.00 0.00 O +HETATM 87 O16 UNL 1 9.299 4.089 -0.364 1.00 0.00 O +HETATM 88 O17 UNL 1 10.402 5.487 -2.263 1.00 0.00 O +HETATM 89 NA3 UNL 1 10.296 7.490 -2.555 1.00 0.00 NA +HETATM 90 C51 UNL 1 12.639 1.973 0.972 1.00 0.00 C +HETATM 91 C52 UNL 1 13.136 0.815 0.462 1.00 0.00 C +HETATM 92 C53 UNL 1 12.335 -0.299 0.419 1.00 0.00 C +HETATM 93 C54 UNL 1 12.931 -1.426 -0.126 1.00 0.00 C +HETATM 94 C55 UNL 1 12.212 -2.582 -0.218 1.00 0.00 C +HETATM 95 C56 UNL 1 10.884 -2.654 0.227 1.00 0.00 C +HETATM 96 C57 UNL 1 10.231 -3.966 0.113 1.00 0.00 C +HETATM 97 C58 UNL 1 10.190 -4.780 1.375 1.00 0.00 C +HETATM 98 C59 UNL 1 9.490 -6.119 1.209 1.00 0.00 C +HETATM 99 S4 UNL 1 10.222 -7.167 0.001 1.00 0.00 S +HETATM 100 O18 UNL 1 9.451 -8.481 0.069 1.00 0.00 O +HETATM 101 O19 UNL 1 9.989 -6.656 -1.398 1.00 0.00 O +HETATM 102 O20 UNL 1 11.808 -7.562 0.305 1.00 0.00 O +HETATM 103 NA4 UNL 1 12.695 -7.829 -1.532 1.00 0.00 NA +HETATM 104 C60 UNL 1 8.922 0.634 -1.187 1.00 0.00 C +HETATM 105 C61 UNL 1 6.529 1.752 -1.493 1.00 0.00 C +HETATM 106 C62 UNL 1 -5.887 -0.040 -3.117 1.00 0.00 C +HETATM 107 H1 UNL 1 -8.428 3.653 4.068 1.00 0.00 H +HETATM 108 H2 UNL 1 -9.319 2.977 5.442 1.00 0.00 H +HETATM 109 H3 UNL 1 -9.633 1.538 3.515 1.00 0.00 H +HETATM 110 H4 UNL 1 -11.159 2.323 3.857 1.00 0.00 H +HETATM 111 H5 UNL 1 -9.275 3.543 1.846 1.00 0.00 H +HETATM 112 H6 UNL 1 -10.997 3.948 2.239 1.00 0.00 H +HETATM 113 H7 UNL 1 -12.779 2.913 1.723 1.00 0.00 H +HETATM 114 H8 UNL 1 -14.062 1.227 0.649 1.00 0.00 H +HETATM 115 H9 UNL 1 -8.337 1.163 1.706 1.00 0.00 H +HETATM 116 H10 UNL 1 -8.729 2.585 0.746 1.00 0.00 H +HETATM 117 H11 UNL 1 -9.249 1.380 -2.355 1.00 0.00 H +HETATM 118 H12 UNL 1 -7.699 1.622 -3.152 1.00 0.00 H +HETATM 119 H13 UNL 1 -8.686 0.058 -3.370 1.00 0.00 H +HETATM 120 H14 UNL 1 -9.025 -2.740 -0.844 1.00 0.00 H +HETATM 121 H15 UNL 1 -9.248 -1.790 -2.407 1.00 0.00 H +HETATM 122 H16 UNL 1 -13.429 -2.611 -1.619 1.00 0.00 H +HETATM 123 H17 UNL 1 -14.278 -0.703 -0.518 1.00 0.00 H +HETATM 124 H18 UNL 1 -11.731 -3.697 -2.621 1.00 0.00 H +HETATM 125 H19 UNL 1 -10.025 -3.436 -2.443 1.00 0.00 H +HETATM 126 H20 UNL 1 -10.161 -4.357 -0.028 1.00 0.00 H +HETATM 127 H21 UNL 1 -10.470 -5.455 -1.355 1.00 0.00 H +HETATM 128 H22 UNL 1 -12.677 -4.133 0.325 1.00 0.00 H +HETATM 129 H23 UNL 1 -11.939 -5.717 0.531 1.00 0.00 H +HETATM 130 H24 UNL 1 -4.534 -0.987 0.975 1.00 0.00 H +HETATM 131 H25 UNL 1 -4.379 -2.324 -0.241 1.00 0.00 H +HETATM 132 H26 UNL 1 -3.001 0.132 -2.521 1.00 0.00 H +HETATM 133 H27 UNL 1 -4.545 2.840 -2.482 1.00 0.00 H +HETATM 134 H28 UNL 1 -4.585 3.313 -0.759 1.00 0.00 H +HETATM 135 H29 UNL 1 -0.841 0.620 -2.290 1.00 0.00 H +HETATM 136 H30 UNL 1 0.213 -2.330 -1.374 1.00 0.00 H +HETATM 137 H31 UNL 1 0.293 -2.018 0.397 1.00 0.00 H +HETATM 138 H32 UNL 1 1.497 0.974 -2.107 1.00 0.00 H +HETATM 139 H33 UNL 1 0.107 3.272 0.084 1.00 0.00 H +HETATM 140 H34 UNL 1 -0.205 2.022 1.382 1.00 0.00 H +HETATM 141 H35 UNL 1 3.607 1.513 -1.681 1.00 0.00 H +HETATM 142 H36 UNL 1 5.183 -0.760 -2.753 1.00 0.00 H +HETATM 143 H37 UNL 1 4.940 -2.223 -1.696 1.00 0.00 H +HETATM 144 H38 UNL 1 4.530 0.276 1.993 1.00 0.00 H +HETATM 145 H39 UNL 1 4.527 2.095 1.966 1.00 0.00 H +HETATM 146 H40 UNL 1 8.642 -2.925 0.773 1.00 0.00 H +HETATM 147 H41 UNL 1 8.628 -1.723 2.157 1.00 0.00 H +HETATM 148 H42 UNL 1 9.022 0.446 2.822 1.00 0.00 H +HETATM 149 H43 UNL 1 9.203 2.231 2.529 1.00 0.00 H +HETATM 150 H44 UNL 1 9.832 3.636 1.755 1.00 0.00 H +HETATM 151 H45 UNL 1 10.997 3.324 3.057 1.00 0.00 H +HETATM 152 H46 UNL 1 11.399 5.450 2.011 1.00 0.00 H +HETATM 153 H47 UNL 1 12.811 4.421 1.937 1.00 0.00 H +HETATM 154 H48 UNL 1 12.266 3.933 -0.589 1.00 0.00 H +HETATM 155 H49 UNL 1 12.528 5.641 -0.185 1.00 0.00 H +HETATM 156 H50 UNL 1 13.335 2.816 1.010 1.00 0.00 H +HETATM 157 H51 UNL 1 14.172 0.793 0.093 1.00 0.00 H +HETATM 158 H52 UNL 1 13.957 -1.416 -0.483 1.00 0.00 H +HETATM 159 H53 UNL 1 12.718 -3.442 -0.650 1.00 0.00 H +HETATM 160 H54 UNL 1 10.928 -4.606 -0.540 1.00 0.00 H +HETATM 161 H55 UNL 1 9.324 -4.015 -0.522 1.00 0.00 H +HETATM 162 H56 UNL 1 9.708 -4.303 2.245 1.00 0.00 H +HETATM 163 H57 UNL 1 11.258 -5.075 1.631 1.00 0.00 H +HETATM 164 H58 UNL 1 9.564 -6.642 2.199 1.00 0.00 H +HETATM 165 H59 UNL 1 8.427 -5.993 0.980 1.00 0.00 H +HETATM 166 H60 UNL 1 9.650 1.447 -1.003 1.00 0.00 H +HETATM 167 H61 UNL 1 9.449 -0.329 -1.491 1.00 0.00 H +HETATM 168 H62 UNL 1 8.407 0.904 -2.159 1.00 0.00 H +HETATM 169 H63 UNL 1 5.688 2.456 -1.218 1.00 0.00 H +HETATM 170 H64 UNL 1 6.315 1.408 -2.516 1.00 0.00 H +HETATM 171 H65 UNL 1 7.424 2.439 -1.429 1.00 0.00 H +HETATM 172 H66 UNL 1 -5.755 0.899 -3.692 1.00 0.00 H +HETATM 173 H67 UNL 1 -6.777 -0.620 -3.493 1.00 0.00 H +HETATM 174 H68 UNL 1 -5.030 -0.692 -3.348 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 5 +CONECT 3 6 +CONECT 6 7 107 108 +CONECT 7 8 109 110 +CONECT 8 9 111 112 +CONECT 9 10 14 14 +CONECT 10 11 11 113 +CONECT 11 12 114 +CONECT 12 13 28 28 +CONECT 13 14 25 25 +CONECT 14 15 +CONECT 15 16 115 116 +CONECT 16 17 21 +CONECT 17 18 18 19 +CONECT 19 20 44 +CONECT 20 21 39 106 +CONECT 21 22 23 +CONECT 22 117 118 119 +CONECT 23 24 37 +CONECT 24 25 120 121 +CONECT 25 26 +CONECT 26 27 27 29 +CONECT 27 28 122 +CONECT 28 123 +CONECT 29 30 124 125 +CONECT 30 31 126 127 +CONECT 31 32 128 129 +CONECT 32 33 33 34 34 +CONECT 32 35 +CONECT 35 36 +CONECT 37 38 38 39 +CONECT 39 40 +CONECT 40 41 130 131 +CONECT 41 42 50 +CONECT 42 43 48 132 +CONECT 43 44 45 +CONECT 44 133 134 +CONECT 45 46 46 47 +CONECT 47 48 56 +CONECT 48 49 135 +CONECT 49 50 52 +CONECT 50 51 51 +CONECT 52 53 136 137 +CONECT 53 54 62 +CONECT 54 55 60 138 +CONECT 55 56 57 +CONECT 56 139 140 +CONECT 57 58 58 59 +CONECT 59 60 68 +CONECT 60 61 141 +CONECT 61 62 64 +CONECT 62 63 63 +CONECT 64 65 142 143 +CONECT 65 66 74 +CONECT 66 67 72 105 +CONECT 67 68 69 +CONECT 68 144 145 +CONECT 69 70 70 71 +CONECT 71 72 80 +CONECT 72 73 104 +CONECT 73 74 76 +CONECT 74 75 75 +CONECT 76 77 146 147 +CONECT 77 78 95 95 +CONECT 78 79 79 92 +CONECT 79 80 81 +CONECT 80 148 149 +CONECT 81 82 90 90 +CONECT 82 83 150 151 +CONECT 83 84 152 153 +CONECT 84 85 154 155 +CONECT 85 86 86 87 87 +CONECT 85 88 +CONECT 88 89 +CONECT 90 91 156 +CONECT 91 92 92 157 +CONECT 92 93 +CONECT 93 94 94 158 +CONECT 94 95 159 +CONECT 95 96 +CONECT 96 97 160 161 +CONECT 97 98 162 163 +CONECT 98 99 164 165 +CONECT 99 100 100 101 101 +CONECT 99 102 +CONECT 102 103 +CONECT 104 166 167 168 +CONECT 105 169 170 171 +CONECT 106 172 173 174 +END diff --git a/structures_3d/DJCUVPBWCYTCLE-UHFFFAOYSA-J.sdf b/structures_3d/DJCUVPBWCYTCLE-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1d18df02120516694d710f202007c60d5be0baea --- /dev/null +++ b/structures_3d/DJCUVPBWCYTCLE-UHFFFAOYSA-J.sdf @@ -0,0 +1,369 @@ + + RDKit 3D + +174190 0 0 0 0 0 0 0 0999 V2000 + -11.6894 7.4271 3.5069 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -10.3820 5.8873 3.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2719 4.9734 4.6898 S 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6671 4.8162 5.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4883 5.8126 5.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4670 3.4431 4.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1062 2.5132 3.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2293 3.1022 2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8336 2.0673 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2450 2.1010 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9604 1.1506 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3192 0.1130 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9164 -0.0021 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1664 1.0226 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7653 1.4286 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8397 1.1830 -0.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7110 2.0800 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6088 3.1586 0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7046 1.5770 -1.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1115 0.2801 -1.6842 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.6091 0.3195 -1.4725 C 0 0 2 0 0 0 0 0 0 0 0 0 + -8.3203 0.8255 -2.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9862 -1.0086 -1.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1908 -1.7627 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4525 -1.1614 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3657 -2.0930 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7225 -1.9128 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1890 -0.8139 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9381 -3.4071 -1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8811 -4.5108 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1771 -4.9397 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.2646 -5.7271 -1.3937 S 0 0 0 0 0 0 0 0 0 0 0 0 + -13.5371 -5.0137 -2.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.6345 -7.0744 -1.7995 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.7162 -6.1719 -0.6537 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.5592 -5.8324 1.3497 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -6.8664 -1.5364 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9337 -2.5076 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7124 -0.7669 -0.7579 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4942 -1.2274 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2945 -0.6171 -0.6148 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8287 0.4374 -1.4884 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.3144 1.7417 -1.1666 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5605 2.4691 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3082 2.3975 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4889 3.4718 0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0906 1.6602 -0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3309 0.5405 -1.3021 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9550 -0.7069 -0.7077 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0940 -1.2268 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0497 -2.1128 0.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2523 -1.5347 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4370 -0.7588 -0.8628 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7713 0.6323 -1.0866 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2650 1.5148 -0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0133 2.1690 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3360 1.8200 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2595 2.5185 1.9062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5393 1.1922 0.3834 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2524 0.7614 -0.9472 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.7389 -0.5635 -1.2378 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6706 -1.4610 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8368 -2.7149 -0.8028 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9846 -1.1241 -1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0538 -0.6042 -0.8917 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5859 0.6446 -0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.9269 1.1827 0.7293 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6252 1.1827 1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9865 1.9036 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8556 2.9632 2.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1527 1.1402 1.1237 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9896 0.3378 -0.0666 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0150 -1.0712 0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8588 -1.6353 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6031 -2.8882 -0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9065 -1.9421 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3001 -1.5282 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0117 -0.3030 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5598 0.9345 1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2469 1.2687 2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3368 2.0590 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8873 3.3533 1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7913 4.4908 1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8892 4.7314 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2733 5.1880 -0.6002 S 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8033 6.4250 0.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2988 4.0895 -0.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4016 5.4872 -2.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2960 7.4896 -2.5549 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 12.6386 1.9726 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1356 0.8151 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3348 -0.2990 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9307 -1.4261 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2120 -2.5822 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8843 -2.6539 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2312 -3.9663 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1898 -4.7801 1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4896 -6.1186 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2219 -7.1669 0.0007 S 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4513 -8.4806 0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9891 -6.6564 -1.3979 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8080 -7.5622 0.3054 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6955 -7.8289 -1.5316 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 8.9220 0.6345 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5290 1.7515 -1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8872 -0.0403 -3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4277 3.6532 4.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3186 2.9772 5.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6325 1.5376 3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1592 2.3232 3.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2747 3.5425 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9969 3.9483 2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7790 2.9126 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.0618 1.2270 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3375 1.1627 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7289 2.5853 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2491 1.3802 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6987 1.6225 -3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6862 0.0576 -3.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0247 -2.7396 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2481 -1.7904 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.4287 -2.6111 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2783 -0.7035 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7314 -3.6966 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0252 -3.4359 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1609 -4.3566 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4699 -5.4547 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.6773 -4.1326 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9393 -5.7171 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5343 -0.9866 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3786 -2.3241 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0012 0.1317 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5452 2.8404 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5853 3.3127 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8413 0.6197 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2132 -2.3300 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2927 -2.0184 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4969 0.9743 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1072 3.2715 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2049 2.0223 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6073 1.5135 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1827 -0.7597 -2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9396 -2.2228 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5302 0.2761 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5275 2.0954 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6419 -2.9247 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6282 -1.7233 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0219 0.4462 2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2027 2.2312 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8319 3.6356 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9970 3.3240 3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3993 5.4495 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8110 4.4207 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2657 3.9333 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5276 5.6407 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3346 2.8159 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1722 0.7934 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9566 -1.4158 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7177 -3.4424 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9284 -4.6061 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3242 -4.0148 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7084 -4.3027 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2582 -5.0746 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5639 -6.6416 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4273 -5.9932 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6501 1.4473 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4490 -0.3290 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4066 0.9039 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6876 2.4556 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3146 1.4081 -2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4244 2.4386 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7552 0.8989 -3.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7772 -0.6204 -3.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0304 -0.6918 -3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 2 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 6 + 21 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 26 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 2 0 + 32 35 1 0 + 35 36 1 0 + 23 37 1 0 + 37 38 2 0 + 37 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 43 45 1 0 + 45 46 2 0 + 45 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 2 0 + 49 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 55 57 1 0 + 57 58 2 0 + 57 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 2 0 + 61 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 67 69 1 0 + 69 70 2 0 + 69 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 2 0 + 73 76 1 0 + 76 77 1 0 + 77 78 1 0 + 78 79 2 0 + 79 80 1 0 + 79 81 1 0 + 81 82 1 0 + 82 83 1 0 + 83 84 1 0 + 84 85 1 0 + 85 86 2 0 + 85 87 2 0 + 85 88 1 0 + 88 89 1 0 + 81 90 2 0 + 90 91 1 0 + 91 92 2 0 + 92 93 1 0 + 93 94 2 0 + 94 95 1 0 + 95 96 1 0 + 96 97 1 0 + 97 98 1 0 + 98 99 1 0 + 99100 2 0 + 99101 2 0 + 99102 1 0 +102103 1 0 + 72104 1 6 + 66105 1 6 + 20106 1 6 + 14 9 2 0 + 21 16 1 0 + 50 41 1 0 + 62 53 1 0 + 74 65 1 0 + 95 77 2 0 + 28 12 2 0 + 48 42 1 0 + 60 54 1 0 + 72 66 1 0 + 92 78 1 0 + 25 13 2 0 + 56 47 1 0 + 68 59 1 0 + 80 71 1 0 + 44 19 1 0 + 39 20 1 0 + 6107 1 0 + 6108 1 0 + 7109 1 0 + 7110 1 0 + 8111 1 0 + 8112 1 0 + 10113 1 0 + 11114 1 0 + 15115 1 0 + 15116 1 0 + 22117 1 0 + 22118 1 0 + 22119 1 0 + 24120 1 0 + 24121 1 0 + 27122 1 0 + 28123 1 0 + 29124 1 0 + 29125 1 0 + 30126 1 0 + 30127 1 0 + 31128 1 0 + 31129 1 0 + 40130 1 0 + 40131 1 0 + 42132 1 6 + 44133 1 0 + 44134 1 0 + 48135 1 6 + 52136 1 0 + 52137 1 0 + 54138 1 6 + 56139 1 0 + 56140 1 0 + 60141 1 6 + 64142 1 0 + 64143 1 0 + 68144 1 0 + 68145 1 0 + 76146 1 0 + 76147 1 0 + 80148 1 0 + 80149 1 0 + 82150 1 0 + 82151 1 0 + 83152 1 0 + 83153 1 0 + 84154 1 0 + 84155 1 0 + 90156 1 0 + 91157 1 0 + 93158 1 0 + 94159 1 0 + 96160 1 0 + 96161 1 0 + 97162 1 0 + 97163 1 0 + 98164 1 0 + 98165 1 0 +104166 1 0 +104167 1 0 +104168 1 0 +105169 1 0 +105170 1 0 +105171 1 0 +106172 1 0 +106173 1 0 +106174 1 0 +M END diff --git a/structures_3d/DJCUVPBWCYTCLE-UHFFFAOYSA-J.xyz b/structures_3d/DJCUVPBWCYTCLE-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f8d818b65cf201824db0c297d4657f1d4df5be2f --- /dev/null +++ b/structures_3d/DJCUVPBWCYTCLE-UHFFFAOYSA-J.xyz @@ -0,0 +1,176 @@ +174 + +Na -11.689395 7.427069 3.506885 +O -10.382011 5.887329 3.289975 +S -10.271940 4.973415 4.689824 +O -11.667105 4.816230 5.225875 +O -9.488308 5.812625 5.674624 +C -9.467032 3.443097 4.436763 +C -10.106211 2.513234 3.465628 +C -10.229319 3.102173 2.047256 +C -10.833560 2.067339 1.203421 +C -12.244954 2.101015 1.214466 +C -12.960377 1.150554 0.609829 +C -12.319176 0.113010 -0.038796 +C -10.916447 -0.002082 -0.104695 +C -10.166369 1.022609 0.542494 +C -8.765296 1.428635 0.730728 +N -7.839685 1.182950 -0.352064 +C -6.711037 2.079966 -0.360957 +O -6.608766 3.158552 0.307634 +N -5.704620 1.576986 -1.242946 +C -6.111533 0.280129 -1.684168 +C -7.609143 0.319540 -1.472542 +C -8.320310 0.825457 -2.691109 +N -7.986193 -1.008595 -1.059505 +C -9.190776 -1.762718 -1.251685 +C -10.452462 -1.161397 -0.776622 +C -11.365672 -2.092988 -1.309801 +C -12.722537 -1.912772 -1.210460 +C -13.189012 -0.813912 -0.577534 +C -10.938068 -3.407106 -1.867522 +C -10.881068 -4.510802 -0.857747 +C -12.177119 -4.939740 -0.254856 +S -13.264562 -5.727082 -1.393747 +O -13.537090 -5.013665 -2.641092 +O -12.634475 -7.074365 -1.799507 +O -14.716176 -6.171871 -0.653651 +Na -14.559158 -5.832432 1.349676 +C -6.866352 -1.536404 -0.371551 +O -6.933747 -2.507582 0.423216 +N -5.712439 -0.766888 -0.757908 +C -4.494215 -1.227382 -0.128436 +N -3.294505 -0.617107 -0.614836 +C -2.828699 0.437427 -1.488424 +N -3.314371 1.741665 -1.166553 +C -4.560476 2.469050 -1.459288 +C -2.308221 2.397483 -0.401591 +O -2.488859 3.471820 0.218718 +N -1.090608 1.660166 -0.448870 +C -1.330938 0.540486 -1.302147 +N -0.954977 -0.706934 -0.707694 +C -2.093972 -1.226801 -0.079440 +O -2.049711 -2.112812 0.833471 +C 0.252337 -1.534721 -0.593331 +N 1.436986 -0.758750 -0.862824 +C 1.771286 0.632274 -1.086635 +N 1.265032 1.514834 -0.058745 +C 0.013323 2.168957 0.308661 +C 2.335958 1.819987 0.856966 +O 2.259456 2.518466 1.906188 +N 3.539289 1.192237 0.383398 +C 3.252392 0.761405 -0.947191 +N 3.738905 -0.563530 -1.237764 +C 2.670557 -1.461027 -0.951702 +O 2.836795 -2.714913 -0.802847 +C 4.984607 -1.124134 -1.721787 +N 6.053755 -0.604221 -0.891708 +C 6.585944 0.644595 -0.465388 +N 5.926933 1.182683 0.729282 +C 4.625236 1.182735 1.345175 +C 6.986547 1.903590 1.396891 +O 6.855554 2.963192 2.059480 +N 8.152715 1.140165 1.123748 +C 7.989586 0.337838 -0.066615 +N 8.015007 -1.071177 0.306300 +C 6.858811 -1.635259 -0.291426 +O 6.603061 -2.888216 -0.277471 +C 8.906466 -1.942088 1.098751 +C 10.300136 -1.528157 0.765502 +C 11.011739 -0.303003 0.882260 +C 10.559814 0.934491 1.401819 +C 9.246895 1.268713 2.057066 +C 11.336828 2.059041 1.451823 +C 10.887309 3.353308 1.942024 +C 11.791261 4.490764 1.502804 +C 11.889156 4.731422 0.044551 +S 10.273266 5.188026 -0.600156 +O 9.803341 6.425014 0.102139 +O 9.298803 4.089455 -0.363740 +O 10.401616 5.487194 -2.262618 +Na 10.296031 7.489573 -2.554923 +C 12.638646 1.972650 0.972372 +C 13.135626 0.815128 0.462123 +C 12.334818 -0.298991 0.418700 +C 12.930715 -1.426114 -0.125971 +C 12.212024 -2.582203 -0.217943 +C 10.884273 -2.653862 0.226545 +C 10.231151 -3.966306 0.113204 +C 10.189822 -4.780072 1.374865 +C 9.489591 -6.118558 1.208648 +S 10.221851 -7.166921 0.000734 +O 9.451339 -8.480644 0.069451 +O 9.989054 -6.656434 -1.397916 +O 11.807968 -7.562224 0.305400 +Na 12.695472 -7.828943 -1.531628 +C 8.922040 0.634469 -1.187003 +C 6.528994 1.751542 -1.493313 +C -5.887201 -0.040263 -3.116676 +H -8.427697 3.653213 4.068394 +H -9.318572 2.977201 5.442403 +H -9.632513 1.537615 3.514976 +H -11.159196 2.323241 3.856779 +H -9.274724 3.542524 1.846000 +H -10.996932 3.948305 2.239078 +H -12.778955 2.912557 1.722813 +H -14.061803 1.227006 0.649499 +H -8.337469 1.162741 1.706159 +H -8.728899 2.585340 0.746295 +H -9.249072 1.380246 -2.355165 +H -7.698715 1.622490 -3.152057 +H -8.686199 0.057632 -3.370023 +H -9.024712 -2.739619 -0.844211 +H -9.248084 -1.790369 -2.407205 +H -13.428713 -2.611124 -1.619332 +H -14.278348 -0.703493 -0.518134 +H -11.731425 -3.696597 -2.621228 +H -10.025230 -3.435903 -2.442950 +H -10.160928 -4.356649 -0.027651 +H -10.469860 -5.454653 -1.354563 +H -12.677260 -4.132588 0.324938 +H -11.939292 -5.717060 0.531452 +H -4.534260 -0.986569 0.974594 +H -4.378610 -2.324091 -0.241356 +H -3.001179 0.131718 -2.521245 +H -4.545201 2.840424 -2.482282 +H -4.585300 3.312738 -0.758767 +H -0.841328 0.619656 -2.290209 +H 0.213244 -2.330027 -1.373655 +H 0.292685 -2.018387 0.397348 +H 1.496927 0.974251 -2.106773 +H 0.107220 3.271545 0.084253 +H -0.204912 2.022291 1.382117 +H 3.607298 1.513475 -1.680726 +H 5.182694 -0.759749 -2.752554 +H 4.939616 -2.222801 -1.696270 +H 4.530229 0.276062 1.992568 +H 4.527455 2.095442 1.965515 +H 8.641865 -2.924704 0.772951 +H 8.628213 -1.723335 2.157435 +H 9.021912 0.446230 2.821960 +H 9.202697 2.231207 2.529021 +H 9.831941 3.635590 1.754908 +H 10.997005 3.323966 3.056532 +H 11.399305 5.449548 2.010685 +H 12.810980 4.420744 1.936974 +H 12.265719 3.933322 -0.589207 +H 12.527617 5.640658 -0.184941 +H 13.334607 2.815868 1.009861 +H 14.172229 0.793366 0.092963 +H 13.956565 -1.415845 -0.483195 +H 12.717706 -3.442450 -0.650216 +H 10.928386 -4.606101 -0.539976 +H 9.324223 -4.014844 -0.521869 +H 9.708441 -4.302665 2.245040 +H 11.258155 -5.074555 1.631320 +H 9.563873 -6.641575 2.198805 +H 8.427302 -5.993158 0.979621 +H 9.650116 1.447311 -1.003075 +H 9.448983 -0.329037 -1.491031 +H 8.406588 0.903854 -2.159204 +H 5.687557 2.455570 -1.218390 +H 6.314555 1.408114 -2.515996 +H 7.424405 2.438618 -1.429187 +H -5.755193 0.898904 -3.691776 +H -6.777164 -0.620388 -3.493043 +H -5.030420 -0.691832 -3.348257 diff --git a/structures_3d/DKEXFJVMVGETOO-LURJTMIESA-N.pdb b/structures_3d/DKEXFJVMVGETOO-LURJTMIESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fab08643863edb627b126cbc43842e54391d00a8 --- /dev/null +++ b/structures_3d/DKEXFJVMVGETOO-LURJTMIESA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 N1 UNL 1 2.680 2.223 0.513 1.00 0.00 N +HETATM 2 C1 UNL 1 2.567 1.508 1.804 1.00 0.00 C +HETATM 3 C2 UNL 1 1.517 0.392 1.738 1.00 0.00 C +HETATM 4 O1 UNL 1 1.166 -0.242 2.727 1.00 0.00 O +HETATM 5 N2 UNL 1 1.028 0.158 0.470 1.00 0.00 N +HETATM 6 C3 UNL 1 0.236 -1.031 0.181 1.00 0.00 C +HETATM 7 C4 UNL 1 -0.683 -0.805 -1.026 1.00 0.00 C +HETATM 8 C5 UNL 1 -1.725 0.317 -0.841 1.00 0.00 C +HETATM 9 C6 UNL 1 -2.507 0.514 -2.144 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.692 0.028 0.309 1.00 0.00 C +HETATM 11 C8 UNL 1 1.187 -2.193 -0.121 1.00 0.00 C +HETATM 12 O2 UNL 1 2.344 -2.112 -0.509 1.00 0.00 O +HETATM 13 O3 UNL 1 0.609 -3.404 0.038 1.00 0.00 O +HETATM 14 H1 UNL 1 1.818 2.756 0.374 1.00 0.00 H +HETATM 15 H2 UNL 1 3.423 2.919 0.599 1.00 0.00 H +HETATM 16 H3 UNL 1 3.530 1.050 2.051 1.00 0.00 H +HETATM 17 H4 UNL 1 2.285 2.214 2.590 1.00 0.00 H +HETATM 18 H5 UNL 1 1.642 0.520 -0.258 1.00 0.00 H +HETATM 19 H6 UNL 1 -0.335 -1.301 1.076 1.00 0.00 H +HETATM 20 H7 UNL 1 -1.204 -1.741 -1.261 1.00 0.00 H +HETATM 21 H8 UNL 1 -0.067 -0.576 -1.907 1.00 0.00 H +HETATM 22 H9 UNL 1 -1.207 1.260 -0.623 1.00 0.00 H +HETATM 23 H10 UNL 1 -1.838 0.832 -2.950 1.00 0.00 H +HETATM 24 H11 UNL 1 -3.002 -0.412 -2.457 1.00 0.00 H +HETATM 25 H12 UNL 1 -3.275 1.287 -2.027 1.00 0.00 H +HETATM 26 H13 UNL 1 -3.180 -0.945 0.183 1.00 0.00 H +HETATM 27 H14 UNL 1 -3.474 0.793 0.362 1.00 0.00 H +HETATM 28 H15 UNL 1 -2.175 0.028 1.273 1.00 0.00 H +HETATM 29 H16 UNL 1 1.331 -4.037 -0.162 1.00 0.00 H +CONECT 1 2 14 15 +CONECT 2 3 16 17 +CONECT 3 4 4 5 +CONECT 5 6 18 +CONECT 6 7 11 19 +CONECT 7 8 20 21 +CONECT 8 9 10 22 +CONECT 9 23 24 25 +CONECT 10 26 27 28 +CONECT 11 12 12 13 +CONECT 13 29 +END diff --git a/structures_3d/DKEXFJVMVGETOO-LURJTMIESA-N.sdf b/structures_3d/DKEXFJVMVGETOO-LURJTMIESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..803d577f76d8fd9f735fecca7b7d10eb22ff0115 --- /dev/null +++ b/structures_3d/DKEXFJVMVGETOO-LURJTMIESA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + 2.6803 2.2234 0.5133 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5674 1.5075 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5171 0.3917 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1664 -0.2425 2.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0275 0.1576 0.4702 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2362 -1.0307 0.1806 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6830 -0.8052 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7251 0.3173 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5069 0.5139 -2.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6919 0.0282 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1874 -2.1931 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3445 -2.1122 -0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6091 -3.4039 0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8176 2.7562 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4225 2.9188 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5301 1.0503 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2846 2.2144 2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6422 0.5196 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3346 -1.3006 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2042 -1.7413 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0665 -0.5761 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2070 1.2600 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8384 0.8319 -2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0019 -0.4120 -2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2748 1.2871 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1795 -0.9448 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4744 0.7935 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1751 0.0279 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3307 -4.0368 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 6 11 1 0 + 11 12 2 0 + 11 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 2 17 1 0 + 5 18 1 0 + 6 19 1 1 + 7 20 1 0 + 7 21 1 0 + 8 22 1 0 + 9 23 1 0 + 9 24 1 0 + 9 25 1 0 + 10 26 1 0 + 10 27 1 0 + 10 28 1 0 + 13 29 1 0 +M END diff --git a/structures_3d/DKEXFJVMVGETOO-LURJTMIESA-N.xyz b/structures_3d/DKEXFJVMVGETOO-LURJTMIESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..095f6be3f96f7b92cca432a48fb0e34a4da4cc38 --- /dev/null +++ b/structures_3d/DKEXFJVMVGETOO-LURJTMIESA-N.xyz @@ -0,0 +1,31 @@ +29 + +N 2.680266 2.223370 0.513265 +C 2.567420 1.507512 1.803983 +C 1.517140 0.391664 1.737946 +O 1.166414 -0.242498 2.726625 +N 1.027501 0.157621 0.470225 +C 0.236203 -1.030697 0.180577 +C -0.682977 -0.805232 -1.025978 +C -1.725144 0.317308 -0.840774 +C -2.506943 0.513902 -2.143557 +C -2.691929 0.028150 0.308863 +C 1.187398 -2.193087 -0.121417 +O 2.344475 -2.112161 -0.509348 +O 0.609095 -3.403868 0.038370 +H 1.817585 2.756157 0.374131 +H 3.422509 2.918783 0.599156 +H 3.530063 1.050308 2.050895 +H 2.284569 2.214425 2.590139 +H 1.642195 0.519639 -0.258449 +H -0.334650 -1.300582 1.076046 +H -1.204186 -1.741341 -1.261327 +H -0.066505 -0.576150 -1.906537 +H -1.207021 1.260003 -0.623294 +H -1.838391 0.831881 -2.950349 +H -3.001947 -0.412050 -2.457475 +H -3.274773 1.287120 -2.027296 +H -3.179540 -0.944805 0.182933 +H -3.474427 0.793455 0.361716 +H -2.175078 0.027941 1.273099 +H 1.330679 -4.036772 -0.162165 diff --git a/structures_3d/DKGAVHZHDRPRBM-UHFFFAOYSA-N.pdb b/structures_3d/DKGAVHZHDRPRBM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..815ecd7c1c305ccb5a0b0686b8c4816580e1d57c --- /dev/null +++ b/structures_3d/DKGAVHZHDRPRBM-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 0.016 0.029 0.242 1.00 0.00 C +HETATM 2 C2 UNL 1 0.724 -1.214 -0.294 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.402 0.133 -0.318 1.00 0.00 C +HETATM 4 C4 UNL 1 0.817 1.288 -0.086 1.00 0.00 C +HETATM 5 O1 UNL 1 -0.064 -0.071 1.665 1.00 0.00 O +HETATM 6 H1 UNL 1 0.829 -1.180 -1.383 1.00 0.00 H +HETATM 7 H2 UNL 1 0.174 -2.123 -0.027 1.00 0.00 H +HETATM 8 H3 UNL 1 1.722 -1.315 0.149 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.398 0.231 -1.409 1.00 0.00 H +HETATM 10 H5 UNL 1 -1.993 -0.750 -0.052 1.00 0.00 H +HETATM 11 H6 UNL 1 -1.927 0.996 0.107 1.00 0.00 H +HETATM 12 H7 UNL 1 0.337 2.177 0.338 1.00 0.00 H +HETATM 13 H8 UNL 1 0.920 1.431 -1.167 1.00 0.00 H +HETATM 14 H9 UNL 1 1.819 1.238 0.355 1.00 0.00 H +HETATM 15 H10 UNL 1 -0.573 -0.871 1.881 1.00 0.00 H +CONECT 1 2 3 4 5 +CONECT 2 6 7 8 +CONECT 3 9 10 11 +CONECT 4 12 13 14 +CONECT 5 15 +END diff --git a/structures_3d/DKGAVHZHDRPRBM-UHFFFAOYSA-N.sdf b/structures_3d/DKGAVHZHDRPRBM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7b9ee7fb6fc6a877d6a360860f8ca88e6330291b --- /dev/null +++ b/structures_3d/DKGAVHZHDRPRBM-UHFFFAOYSA-N.sdf @@ -0,0 +1,34 @@ + + RDKit 3D + + 15 14 0 0 0 0 0 0 0 0999 V2000 + 0.0159 0.0294 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7242 -1.2138 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4019 0.1333 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8168 1.2876 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0638 -0.0710 1.6646 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8289 -1.1801 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1737 -2.1232 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7216 -1.3152 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3985 0.2313 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9934 -0.7501 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9266 0.9964 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3370 2.1772 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9198 1.4309 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8192 1.2380 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5730 -0.8708 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 2 6 1 0 + 2 7 1 0 + 2 8 1 0 + 3 9 1 0 + 3 10 1 0 + 3 11 1 0 + 4 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 +M END diff --git a/structures_3d/DKGAVHZHDRPRBM-UHFFFAOYSA-N.xyz b/structures_3d/DKGAVHZHDRPRBM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b30ec1835b5e888eb5a614146740f4ca0194c665 --- /dev/null +++ b/structures_3d/DKGAVHZHDRPRBM-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +C 0.015911 0.029437 0.242226 +C 0.724180 -1.213787 -0.294098 +C -1.401859 0.133333 -0.318158 +C 0.816844 1.287616 -0.085960 +O -0.063820 -0.070990 1.664572 +H 0.828915 -1.180062 -1.383407 +H 0.173703 -2.123205 -0.027421 +H 1.721636 -1.315246 0.148538 +H -1.398491 0.231285 -1.408614 +H -1.993395 -0.750068 -0.051943 +H -1.926579 0.996371 0.107252 +H 0.336972 2.177214 0.337942 +H 0.919838 1.430860 -1.166525 +H 1.819191 1.238037 0.354719 +H -0.573048 -0.870795 1.880877 diff --git a/structures_3d/DKJJVAGXPKPDRL-UHFFFAOYSA-J.pdb b/structures_3d/DKJJVAGXPKPDRL-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb956d8aef3a3cdf06ac1f19c2c4f1632e370954 --- /dev/null +++ b/structures_3d/DKJJVAGXPKPDRL-UHFFFAOYSA-J.pdb @@ -0,0 +1,34 @@ +HETATM 1 CL1 UNL 1 4.926 -0.421 -0.967 1.00 0.00 CL +HETATM 2 C1 UNL 1 3.287 -0.551 -0.441 1.00 0.00 C +HETATM 3 C2 UNL 1 2.384 -1.319 -1.174 1.00 0.00 C +HETATM 4 C3 UNL 1 1.062 -1.430 -0.738 1.00 0.00 C +HETATM 5 C4 UNL 1 0.639 -0.777 0.422 1.00 0.00 C +HETATM 6 C5 UNL 1 1.553 -0.004 1.142 1.00 0.00 C +HETATM 7 C6 UNL 1 2.878 0.113 0.714 1.00 0.00 C +HETATM 8 S1 UNL 1 -1.032 -0.958 0.997 1.00 0.00 S +HETATM 9 C7 UNL 1 -1.820 0.515 0.085 1.00 0.00 C +HETATM 10 P1 UNL 1 -2.110 1.861 1.544 1.00 0.00 P +HETATM 11 O1 UNL 1 -0.692 2.112 2.120 1.00 0.00 O +HETATM 12 O2 UNL 1 -3.037 1.264 2.612 1.00 0.00 O1- +HETATM 13 O3 UNL 1 -2.648 3.150 0.910 1.00 0.00 O1- +HETATM 14 P2 UNL 1 -2.875 -0.360 -1.381 1.00 0.00 P +HETATM 15 O4 UNL 1 -1.819 -1.158 -2.188 1.00 0.00 O +HETATM 16 O5 UNL 1 -3.478 0.742 -2.263 1.00 0.00 O1- +HETATM 17 O6 UNL 1 -3.921 -1.301 -0.766 1.00 0.00 O1- +HETATM 18 H1 UNL 1 2.673 -1.812 -2.094 1.00 0.00 H +HETATM 19 H2 UNL 1 0.328 -1.987 -1.323 1.00 0.00 H +HETATM 20 H3 UNL 1 1.201 0.546 2.016 1.00 0.00 H +HETATM 21 H4 UNL 1 3.554 0.744 1.277 1.00 0.00 H +HETATM 22 H5 UNL 1 -1.053 1.030 -0.507 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 7 7 +CONECT 3 4 4 18 +CONECT 4 5 19 +CONECT 5 6 6 8 +CONECT 6 7 20 +CONECT 7 21 +CONECT 8 9 +CONECT 9 10 14 22 +CONECT 10 11 11 12 13 +CONECT 14 15 15 16 17 +END diff --git a/structures_3d/DKJJVAGXPKPDRL-UHFFFAOYSA-J.sdf b/structures_3d/DKJJVAGXPKPDRL-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f08d621b287f826170114c019b1dc29655ae9011 --- /dev/null +++ b/structures_3d/DKJJVAGXPKPDRL-UHFFFAOYSA-J.sdf @@ -0,0 +1,50 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 4.9261 -0.4214 -0.9674 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2871 -0.5512 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3843 -1.3188 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0619 -1.4298 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6390 -0.7767 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5531 -0.0039 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8776 0.1130 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0318 -0.9583 0.9969 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8205 0.5146 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1097 1.8609 1.5442 P 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6923 2.1117 2.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0374 1.2642 2.6125 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6478 3.1505 0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8746 -0.3596 -1.3812 P 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8188 -1.1583 -2.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4777 0.7422 -2.2631 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9208 -1.3005 -0.7662 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6728 -1.8124 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3284 -1.9865 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2009 0.5462 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5537 0.7444 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0534 1.0299 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 10 13 1 0 + 9 14 1 0 + 14 15 2 0 + 14 16 1 0 + 14 17 1 0 + 7 2 2 0 + 3 18 1 0 + 4 19 1 0 + 6 20 1 0 + 7 21 1 0 + 9 22 1 0 +M CHG 4 12 -1 13 -1 16 -1 17 -1 +M END diff --git a/structures_3d/DKJJVAGXPKPDRL-UHFFFAOYSA-J.xyz b/structures_3d/DKJJVAGXPKPDRL-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0b938910bd2f63370e54a4717f2503d34643a31d --- /dev/null +++ b/structures_3d/DKJJVAGXPKPDRL-UHFFFAOYSA-J.xyz @@ -0,0 +1,24 @@ +22 + +Cl 4.926080 -0.421357 -0.967363 +C 3.287119 -0.551221 -0.440577 +C 2.384342 -1.318818 -1.173664 +C 1.061863 -1.429788 -0.737619 +C 0.638960 -0.776692 0.422427 +C 1.553092 -0.003859 1.142286 +C 2.877551 0.112955 0.713888 +S -1.031789 -0.958325 0.996851 +C -1.820471 0.514622 0.085073 +P -2.109680 1.860888 1.544239 +O -0.692309 2.111670 2.120375 +O -3.037424 1.264212 2.612499 +O -2.647846 3.150481 0.909576 +P -2.874626 -0.359570 -1.381162 +O -1.818806 -1.158316 -2.188026 +O -3.477682 0.742224 -2.263103 +O -3.920778 -1.300514 -0.766238 +H 2.672846 -1.812430 -2.093622 +H 0.328393 -1.986539 -1.322753 +H 1.200873 0.546171 2.016230 +H 3.553702 0.744356 1.277272 +H -1.053410 1.029851 -0.506587 diff --git a/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-N.pdb b/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..62d021488738f0d130498703b330af7828ad685d --- /dev/null +++ b/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 1.594 0.624 -0.862 1.00 0.00 C +HETATM 2 C2 UNL 1 0.954 -0.761 -1.058 1.00 0.00 C +HETATM 3 C3 UNL 1 1.078 -1.565 0.248 1.00 0.00 C +HETATM 4 C4 UNL 1 0.369 -0.824 1.394 1.00 0.00 C +HETATM 5 C5 UNL 1 1.012 0.561 1.576 1.00 0.00 C +HETATM 6 C6 UNL 1 0.888 1.376 0.278 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.602 1.545 -0.073 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.262 0.163 -0.266 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.535 -0.587 -1.406 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.119 -0.649 1.040 1.00 0.00 C +HETATM 11 N1 UNL 1 -2.678 0.333 -0.589 1.00 0.00 N +HETATM 12 H1 UNL 1 2.661 0.514 -0.633 1.00 0.00 H +HETATM 13 H2 UNL 1 1.526 1.202 -1.792 1.00 0.00 H +HETATM 14 H3 UNL 1 1.463 -1.293 -1.869 1.00 0.00 H +HETATM 15 H4 UNL 1 0.639 -2.562 0.117 1.00 0.00 H +HETATM 16 H5 UNL 1 2.136 -1.714 0.496 1.00 0.00 H +HETATM 17 H6 UNL 1 0.463 -1.401 2.321 1.00 0.00 H +HETATM 18 H7 UNL 1 2.069 0.450 1.848 1.00 0.00 H +HETATM 19 H8 UNL 1 0.526 1.094 2.402 1.00 0.00 H +HETATM 20 H9 UNL 1 1.350 2.361 0.414 1.00 0.00 H +HETATM 21 H10 UNL 1 -0.697 2.148 -0.986 1.00 0.00 H +HETATM 22 H11 UNL 1 -1.106 2.103 0.727 1.00 0.00 H +HETATM 23 H12 UNL 1 -0.629 -0.034 -2.350 1.00 0.00 H +HETATM 24 H13 UNL 1 -0.992 -1.572 -1.570 1.00 0.00 H +HETATM 25 H14 UNL 1 -1.636 -0.142 1.866 1.00 0.00 H +HETATM 26 H15 UNL 1 -1.589 -1.636 0.933 1.00 0.00 H +HETATM 27 H16 UNL 1 -3.109 -0.578 -0.744 1.00 0.00 H +HETATM 28 H17 UNL 1 -2.774 0.844 -1.465 1.00 0.00 H +CONECT 1 2 6 12 13 +CONECT 2 3 9 14 +CONECT 3 4 15 16 +CONECT 4 5 10 17 +CONECT 5 6 18 19 +CONECT 6 7 20 +CONECT 7 8 21 22 +CONECT 8 9 10 11 +CONECT 9 23 24 +CONECT 10 25 26 +CONECT 11 27 28 +END diff --git a/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-N.sdf b/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7d927a5b01439825e4fe8f7bf86b140adca82e94 --- /dev/null +++ b/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-N.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 28 30 0 0 0 0 0 0 0 0999 V2000 + 1.5942 0.6237 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9541 -0.7613 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0781 -1.5653 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3689 -0.8245 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0124 0.5608 1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8877 1.3762 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6019 1.5454 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2621 0.1627 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5354 -0.5865 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1192 -0.6491 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6776 0.3327 -0.5887 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6613 0.5137 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5260 1.2024 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4632 -1.2929 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6386 -2.5619 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1361 -1.7141 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4628 -1.4009 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0692 0.4495 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5256 1.0942 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3495 2.3605 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6969 2.1482 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1062 2.1034 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6292 -0.0340 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9917 -1.5716 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6355 -0.1420 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5890 -1.6359 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1091 -0.5777 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7739 0.8443 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 8 11 1 0 + 6 1 1 0 + 9 2 1 0 + 10 4 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 9 23 1 0 + 9 24 1 0 + 10 25 1 0 + 10 26 1 0 + 11 27 1 0 + 11 28 1 0 +M END diff --git a/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-N.xyz b/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7c92fad1769a0d81ab391d513e3dbbf3e39938e5 --- /dev/null +++ b/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C 1.594174 0.623696 -0.862335 +C 0.954148 -0.761332 -1.057779 +C 1.078125 -1.565341 0.247723 +C 0.368882 -0.824453 1.394119 +C 1.012355 0.560752 1.576439 +C 0.887680 1.376233 0.278156 +C -0.601879 1.545425 -0.072761 +C -1.262092 0.162679 -0.265926 +C -0.535394 -0.586537 -1.405551 +C -1.119235 -0.649147 1.040101 +N -2.677606 0.332682 -0.588736 +H 2.661300 0.513741 -0.633318 +H 1.526023 1.202408 -1.791687 +H 1.463236 -1.292933 -1.869434 +H 0.638626 -2.561857 0.117166 +H 2.136099 -1.714114 0.496425 +H 0.462789 -1.400906 2.321180 +H 2.069217 0.449509 1.848393 +H 0.525623 1.094203 2.402132 +H 1.349531 2.360542 0.413757 +H -0.696946 2.148250 -0.985686 +H -1.106189 2.103401 0.727365 +H -0.629197 -0.033975 -2.349788 +H -0.991691 -1.571649 -1.570037 +H -1.635522 -0.141974 1.865988 +H -1.589033 -1.635930 0.933263 +H -3.109135 -0.577722 -0.744019 +H -2.773890 0.844349 -1.465147 diff --git a/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-O.pdb b/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e5ef9b9903136eb98fa7aa0aedee18bb53930be5 --- /dev/null +++ b/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-O.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 1.599 0.820 -0.888 1.00 0.00 C +HETATM 2 C2 UNL 1 1.044 -0.579 -1.213 1.00 0.00 C +HETATM 3 C3 UNL 1 1.311 -1.516 -0.021 1.00 0.00 C +HETATM 4 C4 UNL 1 0.631 -0.970 1.247 1.00 0.00 C +HETATM 5 C5 UNL 1 1.189 0.431 1.556 1.00 0.00 C +HETATM 6 C6 UNL 1 0.921 1.381 0.375 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.597 1.475 0.134 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.151 0.075 -0.182 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.474 -0.479 -1.447 1.00 0.00 C +HETATM 10 C10 UNL 1 -0.886 -0.869 1.004 1.00 0.00 C +HETATM 11 N1 UNL 1 -2.614 0.169 -0.412 1.00 0.00 N1+ +HETATM 12 H1 UNL 1 2.684 0.766 -0.737 1.00 0.00 H +HETATM 13 H2 UNL 1 1.429 1.496 -1.736 1.00 0.00 H +HETATM 14 H3 UNL 1 1.533 -0.972 -2.111 1.00 0.00 H +HETATM 15 H4 UNL 1 0.934 -2.522 -0.245 1.00 0.00 H +HETATM 16 H5 UNL 1 2.391 -1.611 0.145 1.00 0.00 H +HETATM 17 H6 UNL 1 0.827 -1.641 2.091 1.00 0.00 H +HETATM 18 H7 UNL 1 2.267 0.370 1.750 1.00 0.00 H +HETATM 19 H8 UNL 1 0.723 0.826 2.467 1.00 0.00 H +HETATM 20 H9 UNL 1 1.322 2.375 0.600 1.00 0.00 H +HETATM 21 H10 UNL 1 -0.799 2.166 -0.694 1.00 0.00 H +HETATM 22 H11 UNL 1 -1.088 1.893 1.023 1.00 0.00 H +HETATM 23 H12 UNL 1 -0.674 0.173 -2.308 1.00 0.00 H +HETATM 24 H13 UNL 1 -0.876 -1.469 -1.699 1.00 0.00 H +HETATM 25 H14 UNL 1 -1.383 -0.499 1.911 1.00 0.00 H +HETATM 26 H15 UNL 1 -1.297 -1.867 0.803 1.00 0.00 H +HETATM 27 H16 UNL 1 -3.106 0.537 0.414 1.00 0.00 H +HETATM 28 H17 UNL 1 -3.025 -0.749 -0.628 1.00 0.00 H +HETATM 29 H18 UNL 1 -2.835 0.793 -1.200 1.00 0.00 H +CONECT 1 2 6 12 13 +CONECT 2 3 9 14 +CONECT 3 4 15 16 +CONECT 4 5 10 17 +CONECT 5 6 18 19 +CONECT 6 7 20 +CONECT 7 8 21 22 +CONECT 8 9 10 11 +CONECT 9 23 24 +CONECT 10 25 26 +CONECT 11 27 28 29 +END diff --git a/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-O.sdf b/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..89ff0aefe92acde6fbec4502aa629c20ae64406a --- /dev/null +++ b/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-O.sdf @@ -0,0 +1,66 @@ + + RDKit 3D + + 29 31 0 0 0 0 0 0 0 0999 V2000 + 1.5994 0.8201 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0444 -0.5788 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3112 -1.5165 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6310 -0.9705 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1886 0.4309 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9210 1.3812 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5974 1.4746 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1508 0.0745 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4743 -0.4787 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8864 -0.8691 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6144 0.1693 -0.4125 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6845 0.7658 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4294 1.4956 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5331 -0.9724 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9340 -2.5220 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3913 -1.6112 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8268 -1.6414 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2665 0.3699 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7231 0.8265 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3222 2.3754 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7994 2.1659 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0879 1.8926 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6738 0.1726 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8762 -1.4687 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3828 -0.4992 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2967 -1.8670 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1062 0.5365 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0252 -0.7493 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8350 0.7934 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 8 11 1 0 + 6 1 1 0 + 9 2 1 0 + 10 4 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 9 23 1 0 + 9 24 1 0 + 10 25 1 0 + 10 26 1 0 + 11 27 1 0 + 11 28 1 0 + 11 29 1 0 +M CHG 1 11 1 +M END diff --git a/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-O.xyz b/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..229b4d8eb1a849bebd2f70d943f37710b34f28bb --- /dev/null +++ b/structures_3d/DKNWSYNQZKUICI-UHFFFAOYSA-O.xyz @@ -0,0 +1,31 @@ +29 + +C 1.599368 0.820080 -0.888240 +C 1.044447 -0.578815 -1.212557 +C 1.311246 -1.516471 -0.021066 +C 0.630990 -0.970493 1.247472 +C 1.188566 0.430918 1.555991 +C 0.920976 1.381158 0.374692 +C -0.597372 1.474589 0.134379 +C -1.150779 0.074527 -0.181547 +C -0.474321 -0.478717 -1.447471 +C -0.886370 -0.869064 1.004188 +N -2.614429 0.169315 -0.412450 +H 2.684451 0.765805 -0.736810 +H 1.429415 1.495607 -1.735611 +H 1.533061 -0.972414 -2.110752 +H 0.934006 -2.521955 -0.244560 +H 2.391338 -1.611215 0.145388 +H 0.826831 -1.641443 2.091208 +H 2.266535 0.369907 1.749752 +H 0.723065 0.826464 2.467094 +H 1.322167 2.375398 0.600412 +H -0.799354 2.165911 -0.693950 +H -1.087918 1.892551 1.022931 +H -0.673788 0.172555 -2.308232 +H -0.876170 -1.468691 -1.699112 +H -1.382836 -0.499151 1.910576 +H -1.296664 -1.867042 0.802817 +H -3.106228 0.536501 0.413501 +H -3.025234 -0.749257 -0.627745 +H -2.834998 0.793442 -1.200297 diff --git a/structures_3d/DLBHMXBDKPROEG-UHFFFAOYSA-N.pdb b/structures_3d/DLBHMXBDKPROEG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bdbfefa8dac38af79a00b164fd2469173ec3206e --- /dev/null +++ b/structures_3d/DLBHMXBDKPROEG-UHFFFAOYSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 -0.477 -1.194 -1.273 1.00 0.00 C +HETATM 2 C2 UNL 1 1.002 -0.789 -1.240 1.00 0.00 C +HETATM 3 C3 UNL 1 1.257 0.275 -0.150 1.00 0.00 C +HETATM 4 C4 UNL 1 0.369 1.503 -0.458 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.114 1.106 -0.518 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.293 -0.401 -0.227 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.688 -0.685 1.168 1.00 0.00 C +HETATM 8 C8 UNL 1 0.800 -0.309 1.207 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.773 -0.814 -0.302 1.00 0.00 C +HETATM 10 O1 UNL 1 -3.586 -0.072 0.595 1.00 0.00 O +HETATM 11 C10 UNL 1 2.746 0.654 -0.124 1.00 0.00 C +HETATM 12 O2 UNL 1 3.003 1.628 0.879 1.00 0.00 O +HETATM 13 H1 UNL 1 -0.876 -1.024 -2.281 1.00 0.00 H +HETATM 14 H2 UNL 1 -0.563 -2.272 -1.086 1.00 0.00 H +HETATM 15 H3 UNL 1 1.296 -0.405 -2.225 1.00 0.00 H +HETATM 16 H4 UNL 1 1.619 -1.679 -1.060 1.00 0.00 H +HETATM 17 H5 UNL 1 0.502 2.279 0.306 1.00 0.00 H +HETATM 18 H6 UNL 1 0.663 1.957 -1.413 1.00 0.00 H +HETATM 19 H7 UNL 1 -1.676 1.712 0.202 1.00 0.00 H +HETATM 20 H8 UNL 1 -1.516 1.353 -1.509 1.00 0.00 H +HETATM 21 H9 UNL 1 -1.216 -0.118 1.944 1.00 0.00 H +HETATM 22 H10 UNL 1 -0.804 -1.745 1.427 1.00 0.00 H +HETATM 23 H11 UNL 1 1.394 -1.198 1.458 1.00 0.00 H +HETATM 24 H12 UNL 1 0.967 0.411 2.018 1.00 0.00 H +HETATM 25 H13 UNL 1 -2.899 -1.879 -0.077 1.00 0.00 H +HETATM 26 H14 UNL 1 -3.165 -0.645 -1.311 1.00 0.00 H +HETATM 27 H15 UNL 1 -3.344 -0.330 1.500 1.00 0.00 H +HETATM 28 H16 UNL 1 3.366 -0.224 0.088 1.00 0.00 H +HETATM 29 H17 UNL 1 3.057 1.068 -1.089 1.00 0.00 H +HETATM 30 H18 UNL 1 3.951 1.838 0.837 1.00 0.00 H +CONECT 1 2 6 13 14 +CONECT 2 3 15 16 +CONECT 3 4 8 11 +CONECT 4 5 17 18 +CONECT 5 6 19 20 +CONECT 6 7 9 +CONECT 7 8 21 22 +CONECT 8 23 24 +CONECT 9 10 25 26 +CONECT 10 27 +CONECT 11 12 28 29 +CONECT 12 30 +END diff --git a/structures_3d/DLBHMXBDKPROEG-UHFFFAOYSA-N.sdf b/structures_3d/DLBHMXBDKPROEG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e62b75ab843678e6d8f7e30ef57026fbcc87fcc8 --- /dev/null +++ b/structures_3d/DLBHMXBDKPROEG-UHFFFAOYSA-N.sdf @@ -0,0 +1,66 @@ + + RDKit 3D + + 30 31 0 0 0 0 0 0 0 0999 V2000 + -0.4768 -1.1945 -1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0017 -0.7892 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2572 0.2747 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3689 1.5028 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1135 1.1065 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2934 -0.4013 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6882 -0.6849 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8003 -0.3094 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7728 -0.8145 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5864 -0.0716 0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7456 0.6542 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0028 1.6282 0.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8765 -1.0244 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5630 -2.2725 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2961 -0.4051 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6185 -1.6789 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5020 2.2792 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6629 1.9569 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6763 1.7125 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5164 1.3531 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2157 -0.1179 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8041 -1.7449 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3937 -1.1978 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9670 0.4105 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8991 -1.8795 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1653 -0.6450 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3435 -0.3298 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3659 -0.2237 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0570 1.0683 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9513 1.8381 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 3 11 1 0 + 11 12 1 0 + 6 1 1 0 + 8 3 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 + 8 24 1 0 + 9 25 1 0 + 9 26 1 0 + 10 27 1 0 + 11 28 1 0 + 11 29 1 0 + 12 30 1 0 +M END diff --git a/structures_3d/DLBHMXBDKPROEG-UHFFFAOYSA-N.xyz b/structures_3d/DLBHMXBDKPROEG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..15cfb21df6f22813b1554e3bd5ae1a122c436f09 --- /dev/null +++ b/structures_3d/DLBHMXBDKPROEG-UHFFFAOYSA-N.xyz @@ -0,0 +1,32 @@ +30 + +C -0.476763 -1.194475 -1.272820 +C 1.001720 -0.789215 -1.239748 +C 1.257212 0.274700 -0.150035 +C 0.368880 1.502819 -0.458132 +C -1.113509 1.106453 -0.518478 +C -1.293380 -0.401285 -0.227004 +C -0.688247 -0.684931 1.167826 +C 0.800301 -0.309379 1.206778 +C -2.772756 -0.814484 -0.302411 +O -3.586378 -0.071581 0.595211 +C 2.745625 0.654172 -0.123726 +O 3.002787 1.628159 0.878938 +H -0.876493 -1.024449 -2.280656 +H -0.563019 -2.272493 -1.085828 +H 1.296121 -0.405134 -2.224773 +H 1.618537 -1.678874 -1.059775 +H 0.501958 2.279207 0.305609 +H 0.662928 1.956882 -1.412901 +H -1.676324 1.712451 0.202374 +H -1.516381 1.353110 -1.509008 +H -1.215713 -0.117920 1.944430 +H -0.804087 -1.744902 1.426674 +H 1.393721 -1.197801 1.457574 +H 0.966984 0.410548 2.017671 +H -2.899135 -1.879470 -0.077360 +H -3.165299 -0.645027 -1.311049 +H -3.343511 -0.329762 1.499967 +H 3.365899 -0.223720 0.088198 +H 3.056980 1.068273 -1.089129 +H 3.951344 1.838127 0.837240 diff --git a/structures_3d/DMZBFRAOXBBHDE-UHFFFAOYSA-N.pdb b/structures_3d/DMZBFRAOXBBHDE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..daef9a27cff96b267966612f2304844910efb5bb --- /dev/null +++ b/structures_3d/DMZBFRAOXBBHDE-UHFFFAOYSA-N.pdb @@ -0,0 +1,113 @@ +HETATM 1 N1 UNL 1 0.911 2.454 4.710 1.00 0.00 N +HETATM 2 C1 UNL 1 0.932 2.624 3.323 1.00 0.00 C +HETATM 3 C2 UNL 1 2.042 2.220 2.582 1.00 0.00 C +HETATM 4 C3 UNL 1 2.041 2.257 1.176 1.00 0.00 C +HETATM 5 C4 UNL 1 3.280 1.799 0.426 1.00 0.00 C +HETATM 6 C5 UNL 1 3.072 0.578 -0.452 1.00 0.00 C +HETATM 7 C6 UNL 1 3.217 0.702 -1.841 1.00 0.00 C +HETATM 8 C7 UNL 1 2.969 -0.392 -2.667 1.00 0.00 C +HETATM 9 C8 UNL 1 2.554 -1.614 -2.134 1.00 0.00 C +HETATM 10 C9 UNL 1 2.391 -1.765 -0.745 1.00 0.00 C +HETATM 11 C10 UNL 1 2.698 -0.669 0.083 1.00 0.00 C +HETATM 12 O1 UNL 1 2.661 -0.765 1.446 1.00 0.00 O +HETATM 13 C11 UNL 1 1.866 -3.092 -0.224 1.00 0.00 C +HETATM 14 C12 UNL 1 0.512 -3.001 0.459 1.00 0.00 C +HETATM 15 C13 UNL 1 0.376 -3.442 1.784 1.00 0.00 C +HETATM 16 C14 UNL 1 -0.843 -3.290 2.452 1.00 0.00 C +HETATM 17 C15 UNL 1 -1.937 -2.697 1.818 1.00 0.00 C +HETATM 18 C16 UNL 1 -1.835 -2.272 0.482 1.00 0.00 C +HETATM 19 C17 UNL 1 -3.039 -1.632 -0.183 1.00 0.00 C +HETATM 20 C18 UNL 1 -2.842 -0.207 -0.672 1.00 0.00 C +HETATM 21 C19 UNL 1 -2.365 0.819 0.165 1.00 0.00 C +HETATM 22 C20 UNL 1 -2.159 2.131 -0.300 1.00 0.00 C +HETATM 23 C21 UNL 1 -1.632 3.253 0.577 1.00 0.00 C +HETATM 24 C22 UNL 1 -0.292 2.979 1.230 1.00 0.00 C +HETATM 25 C23 UNL 1 -0.238 2.955 2.639 1.00 0.00 C +HETATM 26 C24 UNL 1 0.879 2.684 0.514 1.00 0.00 C +HETATM 27 O2 UNL 1 0.938 2.766 -0.850 1.00 0.00 O +HETATM 28 C25 UNL 1 -2.518 2.424 -1.626 1.00 0.00 C +HETATM 29 C26 UNL 1 -3.026 1.421 -2.457 1.00 0.00 C +HETATM 30 C27 UNL 1 -3.178 0.113 -1.996 1.00 0.00 C +HETATM 31 S1 UNL 1 -3.544 1.850 -4.099 1.00 0.00 S +HETATM 32 O3 UNL 1 -2.359 2.183 -4.853 1.00 0.00 O +HETATM 33 O4 UNL 1 -4.509 0.868 -4.541 1.00 0.00 O +HETATM 34 O5 UNL 1 -4.401 3.202 -3.889 1.00 0.00 O +HETATM 35 O6 UNL 1 -2.140 0.506 1.477 1.00 0.00 O +HETATM 36 C28 UNL 1 -0.614 -2.462 -0.185 1.00 0.00 C +HETATM 37 O7 UNL 1 -0.509 -2.117 -1.502 1.00 0.00 O +HETATM 38 S2 UNL 1 -0.963 -3.809 4.143 1.00 0.00 S +HETATM 39 O8 UNL 1 -2.241 -3.390 4.675 1.00 0.00 O +HETATM 40 O9 UNL 1 0.282 -3.472 4.798 1.00 0.00 O +HETATM 41 O10 UNL 1 -1.046 -5.417 4.048 1.00 0.00 O +HETATM 42 S3 UNL 1 3.207 -0.253 -4.417 1.00 0.00 S +HETATM 43 O11 UNL 1 4.096 0.862 -4.665 1.00 0.00 O +HETATM 44 O12 UNL 1 1.913 -0.371 -5.049 1.00 0.00 O +HETATM 45 O13 UNL 1 4.076 -1.560 -4.795 1.00 0.00 O +HETATM 46 H1 UNL 1 1.828 2.489 5.146 1.00 0.00 H +HETATM 47 H2 UNL 1 0.231 3.026 5.198 1.00 0.00 H +HETATM 48 H3 UNL 1 2.925 1.854 3.102 1.00 0.00 H +HETATM 49 H4 UNL 1 3.647 2.646 -0.169 1.00 0.00 H +HETATM 50 H5 UNL 1 4.094 1.573 1.129 1.00 0.00 H +HETATM 51 H6 UNL 1 3.506 1.659 -2.273 1.00 0.00 H +HETATM 52 H7 UNL 1 2.331 -2.444 -2.805 1.00 0.00 H +HETATM 53 H8 UNL 1 2.018 -1.441 1.706 1.00 0.00 H +HETATM 54 H9 UNL 1 2.619 -3.502 0.463 1.00 0.00 H +HETATM 55 H10 UNL 1 1.782 -3.825 -1.037 1.00 0.00 H +HETATM 56 H11 UNL 1 1.221 -3.889 2.307 1.00 0.00 H +HETATM 57 H12 UNL 1 -2.870 -2.553 2.361 1.00 0.00 H +HETATM 58 H13 UNL 1 -3.334 -2.283 -1.017 1.00 0.00 H +HETATM 59 H14 UNL 1 -3.898 -1.627 0.502 1.00 0.00 H +HETATM 60 H15 UNL 1 -2.398 3.463 1.334 1.00 0.00 H +HETATM 61 H16 UNL 1 -1.535 4.182 0.000 1.00 0.00 H +HETATM 62 H17 UNL 1 -1.138 3.165 3.215 1.00 0.00 H +HETATM 63 H18 UNL 1 0.120 3.144 -1.201 1.00 0.00 H +HETATM 64 H19 UNL 1 -2.417 3.437 -2.016 1.00 0.00 H +HETATM 65 H20 UNL 1 -3.571 -0.656 -2.662 1.00 0.00 H +HETATM 66 H21 UNL 1 -5.343 2.980 -4.057 1.00 0.00 H +HETATM 67 H22 UNL 1 -1.226 0.765 1.694 1.00 0.00 H +HETATM 68 H23 UNL 1 -0.539 -1.142 -1.533 1.00 0.00 H +HETATM 69 H24 UNL 1 -1.742 -5.716 4.670 1.00 0.00 H +HETATM 70 H25 UNL 1 5.004 -1.266 -4.921 1.00 0.00 H +CONECT 1 2 46 47 +CONECT 2 3 3 25 +CONECT 3 4 48 +CONECT 4 5 26 26 +CONECT 5 6 49 50 +CONECT 6 7 7 11 +CONECT 7 8 51 +CONECT 8 9 9 42 +CONECT 9 10 52 +CONECT 10 11 11 13 +CONECT 11 12 +CONECT 12 53 +CONECT 13 14 54 55 +CONECT 14 15 15 36 +CONECT 15 16 56 +CONECT 16 17 17 38 +CONECT 17 18 57 +CONECT 18 19 36 36 +CONECT 19 20 58 59 +CONECT 20 21 21 30 +CONECT 21 22 35 +CONECT 22 23 28 28 +CONECT 23 24 60 61 +CONECT 24 25 25 26 +CONECT 25 62 +CONECT 26 27 +CONECT 27 63 +CONECT 28 29 64 +CONECT 29 30 30 31 +CONECT 30 65 +CONECT 31 32 32 33 33 +CONECT 31 34 +CONECT 34 66 +CONECT 35 67 +CONECT 36 37 +CONECT 37 68 +CONECT 38 39 39 40 40 +CONECT 38 41 +CONECT 41 69 +CONECT 42 43 43 44 44 +CONECT 42 45 +CONECT 45 70 +END diff --git a/structures_3d/DMZBFRAOXBBHDE-UHFFFAOYSA-N.sdf b/structures_3d/DMZBFRAOXBBHDE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..718c63c2ae1fcdf4f2a89554391bc51dcef5661c --- /dev/null +++ b/structures_3d/DMZBFRAOXBBHDE-UHFFFAOYSA-N.sdf @@ -0,0 +1,149 @@ + + RDKit 3D + + 70 74 0 0 0 0 0 0 0 0999 V2000 + 0.9110 2.4544 4.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9324 2.6237 3.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0421 2.2199 2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0407 2.2571 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2801 1.7990 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0722 0.5776 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2174 0.7022 -1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9691 -0.3923 -2.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5537 -1.6140 -2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3912 -1.7652 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6979 -0.6687 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6612 -0.7655 1.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8658 -3.0919 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5124 -3.0015 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3757 -3.4423 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8434 -3.2899 2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9370 -2.6968 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8348 -2.2725 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0392 -1.6323 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8424 -0.2068 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3646 0.8187 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1592 2.1315 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6318 3.2534 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2917 2.9792 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2375 2.9550 2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8795 2.6837 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9380 2.7663 -0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5180 2.4244 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0258 1.4211 -2.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1784 0.1127 -1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5441 1.8503 -4.0990 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3592 2.1830 -4.8532 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5089 0.8679 -4.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4014 3.2020 -3.8892 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1404 0.5058 1.4766 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6144 -2.4619 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5091 -2.1171 -1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9631 -3.8089 4.1429 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2411 -3.3904 4.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2815 -3.4718 4.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0459 -5.4174 4.0478 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2069 -0.2527 -4.4170 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0962 0.8617 -4.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9133 -0.3707 -5.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0761 -1.5603 -4.7952 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8278 2.4888 5.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2311 3.0262 5.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9255 1.8542 3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6471 2.6459 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0937 1.5725 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5062 1.6587 -2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3307 -2.4438 -2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0181 -1.4413 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6185 -3.5016 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7825 -3.8248 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2209 -3.8885 2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8701 -2.5526 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3335 -2.2831 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8978 -1.6272 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3981 3.4632 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5347 4.1823 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1376 3.1647 3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1196 3.1442 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4168 3.4367 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5708 -0.6559 -2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3425 2.9799 -4.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2256 0.7647 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5391 -1.1418 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7415 -5.7157 4.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0037 -1.2656 -4.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 10 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 26 1 0 + 26 27 1 0 + 22 28 2 0 + 28 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 2 0 + 31 33 2 0 + 31 34 1 0 + 21 35 1 0 + 18 36 2 0 + 36 37 1 0 + 16 38 1 0 + 38 39 2 0 + 38 40 2 0 + 38 41 1 0 + 8 42 1 0 + 42 43 2 0 + 42 44 2 0 + 42 45 1 0 + 25 2 1 0 + 26 4 2 0 + 11 6 1 0 + 36 14 1 0 + 30 20 1 0 + 1 46 1 0 + 1 47 1 0 + 3 48 1 0 + 5 49 1 0 + 5 50 1 0 + 7 51 1 0 + 9 52 1 0 + 12 53 1 0 + 13 54 1 0 + 13 55 1 0 + 15 56 1 0 + 17 57 1 0 + 19 58 1 0 + 19 59 1 0 + 23 60 1 0 + 23 61 1 0 + 25 62 1 0 + 27 63 1 0 + 28 64 1 0 + 30 65 1 0 + 34 66 1 0 + 35 67 1 0 + 37 68 1 0 + 41 69 1 0 + 45 70 1 0 +M END diff --git a/structures_3d/DMZBFRAOXBBHDE-UHFFFAOYSA-N.xyz b/structures_3d/DMZBFRAOXBBHDE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5bb1a8176338cbec6d0b906759cb170e0e000ff4 --- /dev/null +++ b/structures_3d/DMZBFRAOXBBHDE-UHFFFAOYSA-N.xyz @@ -0,0 +1,72 @@ +70 + +N 0.911045 2.454354 4.709979 +C 0.932432 2.623704 3.322891 +C 2.042115 2.219932 2.581749 +C 2.040665 2.257070 1.176100 +C 3.280139 1.798962 0.426349 +C 3.072248 0.577581 -0.452113 +C 3.217442 0.702232 -1.841304 +C 2.969068 -0.392276 -2.667422 +C 2.553685 -1.614038 -2.133812 +C 2.391250 -1.765176 -0.745294 +C 2.697940 -0.668728 0.082581 +O 2.661181 -0.765498 1.446254 +C 1.865818 -3.091880 -0.223561 +C 0.512417 -3.001461 0.458844 +C 0.375692 -3.442295 1.784147 +C -0.843444 -3.289889 2.451678 +C -1.937038 -2.696773 1.817792 +C -1.834797 -2.272490 0.482454 +C -3.039170 -1.632287 -0.182873 +C -2.842413 -0.206755 -0.671671 +C -2.364608 0.818718 0.165238 +C -2.159243 2.131477 -0.300203 +C -1.631817 3.253442 0.577074 +C -0.291727 2.979186 1.230428 +C -0.237525 2.955041 2.639332 +C 0.879483 2.683722 0.514263 +O 0.937964 2.766263 -0.849632 +C -2.518047 2.424415 -1.625914 +C -3.025764 1.421113 -2.456931 +C -3.178425 0.112742 -1.996365 +S -3.544128 1.850323 -4.098996 +O -2.359226 2.182966 -4.853179 +O -4.508897 0.867939 -4.541007 +O -4.401352 3.201980 -3.889155 +O -2.140376 0.505803 1.476570 +C -0.614395 -2.461915 -0.184607 +O -0.509065 -2.117120 -1.502311 +S -0.963142 -3.808859 4.142880 +O -2.241133 -3.390356 4.675273 +O 0.281520 -3.471797 4.798028 +O -1.045857 -5.417439 4.047751 +S 3.206874 -0.252736 -4.417035 +O 4.096234 0.861748 -4.665231 +O 1.913282 -0.370708 -5.049494 +O 4.076057 -1.560276 -4.795233 +H 1.827764 2.488823 5.146009 +H 0.231059 3.026178 5.197827 +H 2.925484 1.854162 3.101868 +H 3.647108 2.645924 -0.168612 +H 4.093685 1.572501 1.129365 +H 3.506226 1.658689 -2.272764 +H 2.330734 -2.443844 -2.805147 +H 2.018133 -1.441347 1.706209 +H 2.618508 -3.501599 0.462766 +H 1.782480 -3.824783 -1.036845 +H 1.220893 -3.888545 2.307054 +H -2.870124 -2.552562 2.360792 +H -3.333550 -2.283106 -1.017001 +H -3.897789 -1.627184 0.502070 +H -2.398138 3.463235 1.334060 +H -1.534698 4.182338 0.000167 +H -1.137633 3.164705 3.215137 +H 0.119562 3.144224 -1.201459 +H -2.416802 3.436665 -2.016285 +H -3.570846 -0.655913 -2.662325 +H -5.342533 2.979907 -4.057128 +H -1.225586 0.764660 1.693929 +H -0.539113 -1.141786 -1.532713 +H -1.741506 -5.715732 4.669919 +H 5.003719 -1.265567 -4.921205 diff --git a/structures_3d/DNNSSWSSYDEUBZ-UHFFFAOYSA-N.pdb b/structures_3d/DNNSSWSSYDEUBZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e1d8ff9ad7b24499689681559d45b8cc66914f85 --- /dev/null +++ b/structures_3d/DNNSSWSSYDEUBZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 KR1 UNL 1 0.000 0.000 0.000 1.00 0.00 KR +END diff --git a/structures_3d/DNNSSWSSYDEUBZ-UHFFFAOYSA-N.sdf b/structures_3d/DNNSSWSSYDEUBZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..48c92bb7fda8acb3fab27ecf46276cc7a58b1d3f --- /dev/null +++ b/structures_3d/DNNSSWSSYDEUBZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,6 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Kr 0 0 0 0 0 15 0 0 0 0 0 0 +M END diff --git a/structures_3d/DNNSSWSSYDEUBZ-UHFFFAOYSA-N.xyz b/structures_3d/DNNSSWSSYDEUBZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..97e66dfdbb6ac76b63f0c94ae94f3cbbae9da117 --- /dev/null +++ b/structures_3d/DNNSSWSSYDEUBZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Kr 0.000000 0.000000 0.000000 diff --git a/structures_3d/DNXHEGUUPJUMQT-CBZIJGRNSA-N.pdb b/structures_3d/DNXHEGUUPJUMQT-CBZIJGRNSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9438b530ed757ef1eaf910160ee29eb05292b6d4 --- /dev/null +++ b/structures_3d/DNXHEGUUPJUMQT-CBZIJGRNSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 -3.219 -1.684 0.787 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.489 -0.675 -0.100 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.590 -1.366 -1.137 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.209 -1.755 -0.620 1.00 0.00 C +HETATM 5 C5 UNL 1 0.464 -0.691 0.277 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.313 0.654 0.226 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.743 0.391 0.756 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.681 1.607 0.776 1.00 0.00 C +HETATM 9 C9 UNL 1 -3.368 1.632 -0.575 1.00 0.00 C +HETATM 10 C10 UNL 1 -3.511 0.166 -0.859 1.00 0.00 C +HETATM 11 O1 UNL 1 -4.327 -0.289 -1.651 1.00 0.00 O +HETATM 12 C11 UNL 1 0.451 1.704 1.043 1.00 0.00 C +HETATM 13 C12 UNL 1 1.814 1.970 0.408 1.00 0.00 C +HETATM 14 C13 UNL 1 2.594 0.711 0.135 1.00 0.00 C +HETATM 15 C14 UNL 1 1.963 -0.546 0.046 1.00 0.00 C +HETATM 16 C15 UNL 1 2.762 -1.685 -0.168 1.00 0.00 C +HETATM 17 C16 UNL 1 4.141 -1.574 -0.353 1.00 0.00 C +HETATM 18 C17 UNL 1 4.740 -0.326 -0.310 1.00 0.00 C +HETATM 19 C18 UNL 1 3.982 0.814 -0.067 1.00 0.00 C +HETATM 20 O2 UNL 1 6.087 -0.259 -0.501 1.00 0.00 O +HETATM 21 H1 UNL 1 -3.914 -1.184 1.472 1.00 0.00 H +HETATM 22 H2 UNL 1 -2.513 -2.267 1.387 1.00 0.00 H +HETATM 23 H3 UNL 1 -3.811 -2.386 0.187 1.00 0.00 H +HETATM 24 H4 UNL 1 -2.088 -2.255 -1.546 1.00 0.00 H +HETATM 25 H5 UNL 1 -1.449 -0.703 -2.003 1.00 0.00 H +HETATM 26 H6 UNL 1 0.409 -1.987 -1.496 1.00 0.00 H +HETATM 27 H7 UNL 1 -0.288 -2.692 -0.052 1.00 0.00 H +HETATM 28 H8 UNL 1 0.388 -1.062 1.311 1.00 0.00 H +HETATM 29 H9 UNL 1 -0.366 1.016 -0.810 1.00 0.00 H +HETATM 30 H10 UNL 1 -1.641 0.038 1.793 1.00 0.00 H +HETATM 31 H11 UNL 1 -3.438 1.456 1.558 1.00 0.00 H +HETATM 32 H12 UNL 1 -2.191 2.557 0.995 1.00 0.00 H +HETATM 33 H13 UNL 1 -4.342 2.125 -0.529 1.00 0.00 H +HETATM 34 H14 UNL 1 -2.738 2.088 -1.344 1.00 0.00 H +HETATM 35 H15 UNL 1 -0.090 2.653 1.089 1.00 0.00 H +HETATM 36 H16 UNL 1 0.579 1.357 2.077 1.00 0.00 H +HETATM 37 H17 UNL 1 1.679 2.503 -0.542 1.00 0.00 H +HETATM 38 H18 UNL 1 2.386 2.625 1.076 1.00 0.00 H +HETATM 39 H19 UNL 1 2.319 -2.678 -0.189 1.00 0.00 H +HETATM 40 H20 UNL 1 4.742 -2.462 -0.528 1.00 0.00 H +HETATM 41 H21 UNL 1 4.458 1.789 -0.023 1.00 0.00 H +HETATM 42 H22 UNL 1 6.361 0.671 -0.450 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 7 10 +CONECT 3 4 24 25 +CONECT 4 5 26 27 +CONECT 5 6 15 28 +CONECT 6 7 12 29 +CONECT 7 8 30 +CONECT 8 9 31 32 +CONECT 9 10 33 34 +CONECT 10 11 11 +CONECT 12 13 35 36 +CONECT 13 14 37 38 +CONECT 14 15 15 19 +CONECT 15 16 +CONECT 16 17 17 39 +CONECT 17 18 40 +CONECT 18 19 19 20 +CONECT 19 41 +CONECT 20 42 +END diff --git a/structures_3d/DNXHEGUUPJUMQT-CBZIJGRNSA-N.sdf b/structures_3d/DNXHEGUUPJUMQT-CBZIJGRNSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..829dd6efe347dccf4e2508ba8b0a5a61c04b0a32 --- /dev/null +++ b/structures_3d/DNXHEGUUPJUMQT-CBZIJGRNSA-N.sdf @@ -0,0 +1,92 @@ + + RDKit 3D + + 42 45 0 0 0 0 0 0 0 0999 V2000 + -3.2194 -1.6845 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4886 -0.6753 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5904 -1.3661 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2087 -1.7550 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4639 -0.6910 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3128 0.6541 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7429 0.3907 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6811 1.6067 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3684 1.6323 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5109 0.1663 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3274 -0.2887 -1.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4513 1.7038 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8139 1.9699 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5944 0.7107 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9632 -0.5459 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7622 -1.6846 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1407 -1.5745 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7395 -0.3263 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9823 0.8139 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0874 -0.2592 -0.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9139 -1.1845 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5125 -2.2669 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8107 -2.3858 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0878 -2.2554 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4488 -0.7028 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4089 -1.9866 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2882 -2.6916 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3878 -1.0620 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3661 1.0156 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6412 0.0384 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4377 1.4558 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1910 2.5569 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3417 2.1254 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7382 2.0875 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0900 2.6529 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5785 1.3568 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6789 2.5032 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3861 2.6248 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3192 -2.6778 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7423 -2.4616 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4578 1.7895 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3605 0.6710 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 6 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 7 2 1 0 + 10 2 1 0 + 15 5 1 0 + 19 14 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 3 24 1 0 + 3 25 1 0 + 4 26 1 0 + 4 27 1 0 + 5 28 1 0 + 6 29 1 0 + 7 30 1 0 + 8 31 1 0 + 8 32 1 0 + 9 33 1 0 + 9 34 1 0 + 12 35 1 0 + 12 36 1 0 + 13 37 1 0 + 13 38 1 0 + 16 39 1 0 + 17 40 1 0 + 19 41 1 0 + 20 42 1 0 +M END diff --git a/structures_3d/DNXHEGUUPJUMQT-CBZIJGRNSA-N.xyz b/structures_3d/DNXHEGUUPJUMQT-CBZIJGRNSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1ef3de54a93284260db5bac3f1e0ae742572cd82 --- /dev/null +++ b/structures_3d/DNXHEGUUPJUMQT-CBZIJGRNSA-N.xyz @@ -0,0 +1,44 @@ +42 + +C -3.219447 -1.684457 0.786970 +C -2.488590 -0.675328 -0.100054 +C -1.590445 -1.366096 -1.137120 +C -0.208704 -1.755031 -0.619617 +C 0.463925 -0.691009 0.276602 +C -0.312841 0.654093 0.226346 +C -1.742905 0.390652 0.756383 +C -2.681090 1.606743 0.776237 +C -3.368421 1.632283 -0.574919 +C -3.510850 0.166318 -0.858674 +O -4.327411 -0.288687 -1.651187 +C 0.451289 1.703776 1.042934 +C 1.813853 1.969940 0.407827 +C 2.594378 0.710681 0.134706 +C 1.963177 -0.545909 0.046372 +C 2.762179 -1.684634 -0.167626 +C 4.140672 -1.574500 -0.353009 +C 4.739509 -0.326327 -0.309511 +C 3.982256 0.813862 -0.067170 +O 6.087436 -0.259222 -0.501467 +H -3.913898 -1.184454 1.471779 +H -2.512515 -2.266927 1.387285 +H -3.810744 -2.385773 0.187370 +H -2.087848 -2.255432 -1.545709 +H -1.448772 -0.702843 -2.002640 +H 0.408897 -1.986627 -1.496465 +H -0.288244 -2.691573 -0.052204 +H 0.387804 -1.062006 1.311250 +H -0.366111 1.015636 -0.810299 +H -1.641165 0.038411 1.792810 +H -3.437742 1.455766 1.558077 +H -2.191003 2.556932 0.995093 +H -4.341726 2.125363 -0.528745 +H -2.738185 2.087502 -1.343762 +H -0.090039 2.652917 1.089104 +H 0.578543 1.356804 2.076582 +H 1.678912 2.503182 -0.541548 +H 2.386091 2.624810 1.076146 +H 2.319161 -2.677788 -0.189337 +H 4.742340 -2.461559 -0.527946 +H 4.457763 1.789500 -0.022861 +H 6.360510 0.671014 -0.449951 diff --git a/structures_3d/DOBOSLHQXFVZSJ-UHFFFAOYSA-N.pdb b/structures_3d/DOBOSLHQXFVZSJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6a3e78818ba160d8841a03bd9b80bdf4602044d9 --- /dev/null +++ b/structures_3d/DOBOSLHQXFVZSJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,106 @@ +HETATM 1 C1 UNL 1 -4.654 4.841 1.110 1.00 0.00 C +HETATM 2 S1 UNL 1 -5.042 3.587 -0.137 1.00 0.00 S +HETATM 3 C2 UNL 1 -3.336 3.079 -0.544 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.303 2.095 -1.714 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.890 0.716 -1.364 1.00 0.00 C +HETATM 6 C5 UNL 1 -5.090 0.358 -2.261 1.00 0.00 C +HETATM 7 O1 UNL 1 -5.078 -0.593 -3.041 1.00 0.00 O +HETATM 8 N1 UNL 1 -6.189 1.153 -2.142 1.00 0.00 N +HETATM 9 N2 UNL 1 -2.890 -0.334 -1.548 1.00 0.00 N +HETATM 10 C6 UNL 1 -2.033 -0.707 -0.543 1.00 0.00 C +HETATM 11 O2 UNL 1 -2.000 -0.117 0.541 1.00 0.00 O +HETATM 12 C7 UNL 1 -1.085 -1.884 -0.883 1.00 0.00 C +HETATM 13 N3 UNL 1 -0.186 -2.066 0.255 1.00 0.00 N +HETATM 14 C8 UNL 1 0.936 -1.271 0.394 1.00 0.00 C +HETATM 15 O3 UNL 1 1.406 -0.601 -0.525 1.00 0.00 O +HETATM 16 C9 UNL 1 1.492 -1.235 1.830 1.00 0.00 C +HETATM 17 N4 UNL 1 2.868 -0.754 1.784 1.00 0.00 N +HETATM 18 C10 UNL 1 3.897 -1.624 1.489 1.00 0.00 C +HETATM 19 O4 UNL 1 3.777 -2.844 1.536 1.00 0.00 O +HETATM 20 C11 UNL 1 5.239 -0.947 1.194 1.00 0.00 C +HETATM 21 N5 UNL 1 5.096 0.449 0.806 1.00 0.00 N +HETATM 22 C12 UNL 1 6.164 1.315 0.903 1.00 0.00 C +HETATM 23 O5 UNL 1 7.222 1.018 1.456 1.00 0.00 O +HETATM 24 C13 UNL 1 5.905 2.720 0.301 1.00 0.00 C +HETATM 25 C14 UNL 1 5.437 2.656 -1.172 1.00 0.00 C +HETATM 26 O6 UNL 1 4.176 1.972 -1.245 1.00 0.00 O +HETATM 27 C15 UNL 1 6.420 1.975 -2.117 1.00 0.00 C +HETATM 28 N6 UNL 1 7.119 3.559 0.462 1.00 0.00 N +HETATM 29 C16 UNL 1 0.603 -0.306 2.668 1.00 0.00 C +HETATM 30 O7 UNL 1 -0.702 -0.853 2.866 1.00 0.00 O +HETATM 31 C17 UNL 1 -1.833 -3.181 -1.237 1.00 0.00 C +HETATM 32 C18 UNL 1 -2.706 -3.736 -0.133 1.00 0.00 C +HETATM 33 C19 UNL 1 -2.164 -4.591 0.837 1.00 0.00 C +HETATM 34 C20 UNL 1 -2.959 -5.078 1.875 1.00 0.00 C +HETATM 35 C21 UNL 1 -4.305 -4.724 1.949 1.00 0.00 C +HETATM 36 C22 UNL 1 -4.858 -3.886 0.983 1.00 0.00 C +HETATM 37 C23 UNL 1 -4.064 -3.394 -0.055 1.00 0.00 C +HETATM 38 H1 UNL 1 -4.113 4.392 1.948 1.00 0.00 H +HETATM 39 H2 UNL 1 -5.580 5.276 1.491 1.00 0.00 H +HETATM 40 H3 UNL 1 -4.053 5.640 0.667 1.00 0.00 H +HETATM 41 H4 UNL 1 -2.869 2.639 0.344 1.00 0.00 H +HETATM 42 H5 UNL 1 -2.770 3.975 -0.818 1.00 0.00 H +HETATM 43 H6 UNL 1 -2.251 1.983 -2.010 1.00 0.00 H +HETATM 44 H7 UNL 1 -3.808 2.539 -2.581 1.00 0.00 H +HETATM 45 H8 UNL 1 -4.234 0.669 -0.323 1.00 0.00 H +HETATM 46 H9 UNL 1 -7.010 0.928 -2.690 1.00 0.00 H +HETATM 47 H10 UNL 1 -6.239 1.916 -1.474 1.00 0.00 H +HETATM 48 H11 UNL 1 -2.983 -0.892 -2.394 1.00 0.00 H +HETATM 49 H12 UNL 1 -0.491 -1.576 -1.752 1.00 0.00 H +HETATM 50 H13 UNL 1 -0.644 -2.316 1.130 1.00 0.00 H +HETATM 51 H14 UNL 1 1.470 -2.255 2.234 1.00 0.00 H +HETATM 52 H15 UNL 1 3.013 0.201 1.477 1.00 0.00 H +HETATM 53 H16 UNL 1 5.875 -1.026 2.083 1.00 0.00 H +HETATM 54 H17 UNL 1 5.717 -1.471 0.358 1.00 0.00 H +HETATM 55 H18 UNL 1 4.441 0.665 0.048 1.00 0.00 H +HETATM 56 H19 UNL 1 5.105 3.168 0.905 1.00 0.00 H +HETATM 57 H20 UNL 1 5.258 3.680 -1.523 1.00 0.00 H +HETATM 58 H21 UNL 1 3.841 2.083 -2.155 1.00 0.00 H +HETATM 59 H22 UNL 1 7.386 2.486 -2.133 1.00 0.00 H +HETATM 60 H23 UNL 1 6.021 1.970 -3.138 1.00 0.00 H +HETATM 61 H24 UNL 1 6.577 0.927 -1.844 1.00 0.00 H +HETATM 62 H25 UNL 1 7.915 3.013 0.116 1.00 0.00 H +HETATM 63 H26 UNL 1 7.314 3.616 1.466 1.00 0.00 H +HETATM 64 H27 UNL 1 1.045 -0.161 3.659 1.00 0.00 H +HETATM 65 H28 UNL 1 0.504 0.684 2.208 1.00 0.00 H +HETATM 66 H29 UNL 1 -1.286 -0.458 2.178 1.00 0.00 H +HETATM 67 H30 UNL 1 -2.449 -3.032 -2.132 1.00 0.00 H +HETATM 68 H31 UNL 1 -1.101 -3.951 -1.517 1.00 0.00 H +HETATM 69 H32 UNL 1 -1.116 -4.881 0.794 1.00 0.00 H +HETATM 70 H33 UNL 1 -2.528 -5.734 2.627 1.00 0.00 H +HETATM 71 H34 UNL 1 -4.923 -5.103 2.759 1.00 0.00 H +HETATM 72 H35 UNL 1 -5.910 -3.615 1.036 1.00 0.00 H +HETATM 73 H36 UNL 1 -4.518 -2.745 -0.802 1.00 0.00 H +CONECT 1 2 38 39 40 +CONECT 2 3 +CONECT 3 4 41 42 +CONECT 4 5 43 44 +CONECT 5 6 9 45 +CONECT 6 7 7 8 +CONECT 8 46 47 +CONECT 9 10 48 +CONECT 10 11 11 12 +CONECT 12 13 31 49 +CONECT 13 14 50 +CONECT 14 15 15 16 +CONECT 16 17 29 51 +CONECT 17 18 52 +CONECT 18 19 19 20 +CONECT 20 21 53 54 +CONECT 21 22 55 +CONECT 22 23 23 24 +CONECT 24 25 28 56 +CONECT 25 26 27 57 +CONECT 26 58 +CONECT 27 59 60 61 +CONECT 28 62 63 +CONECT 29 30 64 65 +CONECT 30 66 +CONECT 31 32 67 68 +CONECT 32 33 33 37 +CONECT 33 34 69 +CONECT 34 35 35 70 +CONECT 35 36 71 +CONECT 36 37 37 72 +CONECT 37 73 +END diff --git a/structures_3d/DOBOSLHQXFVZSJ-UHFFFAOYSA-N.sdf b/structures_3d/DOBOSLHQXFVZSJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..779bd1b0b1902d8e062cf9d39d9142790ef1abd3 --- /dev/null +++ b/structures_3d/DOBOSLHQXFVZSJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,151 @@ + + RDKit 3D + + 73 73 0 0 0 0 0 0 0 0999 V2000 + -4.6543 4.8406 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0420 3.5870 -0.1373 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3360 3.0790 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3030 2.0952 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8899 0.7164 -1.3641 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.0896 0.3578 -2.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0777 -0.5935 -3.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1888 1.1527 -2.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8905 -0.3343 -1.5481 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0325 -0.7069 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9998 -0.1173 0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0849 -1.8842 -0.8829 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1856 -2.0656 0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9363 -1.2712 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4058 -0.6010 -0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4919 -1.2353 1.8304 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8685 -0.7542 1.7837 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8972 -1.6240 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7767 -2.8444 1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2387 -0.9474 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0962 0.4485 0.8056 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1635 1.3150 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2218 1.0183 1.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9054 2.7198 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4367 2.6561 -1.1716 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.1763 1.9721 -1.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4202 1.9751 -2.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1187 3.5590 0.4621 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6026 -0.3063 2.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7019 -0.8527 2.8665 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8326 -3.1813 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7058 -3.7357 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1641 -4.5915 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9590 -5.0782 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3054 -4.7243 1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8581 -3.8858 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0637 -3.3941 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1132 4.3924 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5802 5.2765 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0534 5.6400 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8688 2.6394 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7700 3.9754 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2509 1.9829 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8079 2.5387 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2336 0.6689 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0101 0.9278 -2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2392 1.9162 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9828 -0.8918 -2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4907 -1.5761 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6440 -2.3157 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4702 -2.2547 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0129 0.2013 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8755 -1.0260 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7168 -1.4712 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4413 0.6654 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1049 3.1680 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2581 3.6796 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8413 2.0834 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3864 2.4865 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0209 1.9702 -3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5774 0.9269 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9150 3.0134 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3136 3.6163 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0454 -0.1613 3.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5043 0.6839 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2865 -0.4584 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4487 -3.0321 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1011 -3.9511 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1155 -4.8813 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5278 -5.7337 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9235 -5.1030 2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9096 -3.6148 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5175 -2.7454 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 22 24 1 0 + 24 25 1 0 + 25 26 1 0 + 25 27 1 0 + 24 28 1 0 + 16 29 1 0 + 29 30 1 0 + 12 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 2 0 + 37 32 1 0 + 1 38 1 0 + 1 39 1 0 + 1 40 1 0 + 3 41 1 0 + 3 42 1 0 + 4 43 1 0 + 4 44 1 0 + 5 45 1 1 + 8 46 1 0 + 8 47 1 0 + 9 48 1 0 + 12 49 1 6 + 13 50 1 0 + 16 51 1 1 + 17 52 1 0 + 20 53 1 0 + 20 54 1 0 + 21 55 1 0 + 24 56 1 0 + 25 57 1 6 + 26 58 1 0 + 27 59 1 0 + 27 60 1 0 + 27 61 1 0 + 28 62 1 0 + 28 63 1 0 + 29 64 1 0 + 29 65 1 0 + 30 66 1 0 + 31 67 1 0 + 31 68 1 0 + 33 69 1 0 + 34 70 1 0 + 35 71 1 0 + 36 72 1 0 + 37 73 1 0 +M END diff --git a/structures_3d/DOBOSLHQXFVZSJ-UHFFFAOYSA-N.xyz b/structures_3d/DOBOSLHQXFVZSJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8dada2af82adc3389e8e5549ad809d85aac2059f --- /dev/null +++ b/structures_3d/DOBOSLHQXFVZSJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,75 @@ +73 + +C -4.654328 4.840641 1.110233 +S -5.041959 3.587032 -0.137301 +C -3.336015 3.079046 -0.543644 +C -3.303039 2.095200 -1.713981 +C -3.889851 0.716428 -1.364087 +C -5.089569 0.357785 -2.260779 +O -5.077743 -0.593455 -3.040995 +N -6.188781 1.152700 -2.141768 +N -2.890484 -0.334279 -1.548091 +C -2.032547 -0.706941 -0.542901 +O -1.999829 -0.117294 0.541384 +C -1.084900 -1.884219 -0.882919 +N -0.185598 -2.065630 0.255072 +C 0.936255 -1.271191 0.394375 +O 1.405826 -0.601046 -0.525317 +C 1.491879 -1.235345 1.830422 +N 2.868498 -0.754206 1.783747 +C 3.897162 -1.624044 1.489149 +O 3.776737 -2.844418 1.536169 +C 5.238667 -0.947366 1.193970 +N 5.096180 0.448545 0.805650 +C 6.163533 1.314962 0.903115 +O 7.221775 1.018256 1.456210 +C 5.905418 2.719839 0.300575 +C 5.436690 2.656098 -1.171590 +O 4.176263 1.972087 -1.245260 +C 6.420224 1.975073 -2.117234 +N 7.118697 3.558954 0.462123 +C 0.602623 -0.306280 2.668090 +O -0.701855 -0.852683 2.866458 +C -1.832622 -3.181256 -1.236798 +C -2.705826 -3.735718 -0.133152 +C -2.164071 -4.591454 0.837230 +C -2.959030 -5.078228 1.874868 +C -4.305353 -4.724299 1.949120 +C -4.858132 -3.885756 0.982795 +C -4.063713 -3.394054 -0.054543 +H -4.113194 4.392384 1.947977 +H -5.580200 5.276482 1.490661 +H -4.053423 5.639959 0.667377 +H -2.868806 2.639414 0.343616 +H -2.769975 3.975445 -0.817810 +H -2.250926 1.982921 -2.009961 +H -3.807852 2.538685 -2.581417 +H -4.233635 0.668889 -0.322766 +H -7.010138 0.927814 -2.689860 +H -6.239241 1.916238 -1.474214 +H -2.982845 -0.891800 -2.393523 +H -0.490692 -1.576053 -1.751832 +H -0.644031 -2.315739 1.130116 +H 1.470237 -2.254657 2.234244 +H 3.012856 0.201333 1.477203 +H 5.875462 -1.026014 2.082634 +H 5.716816 -1.471203 0.358133 +H 4.441257 0.665436 0.047687 +H 5.104908 3.167995 0.905423 +H 5.258086 3.679578 -1.522544 +H 3.841337 2.083426 -2.155422 +H 7.386410 2.486484 -2.132693 +H 6.020947 1.970228 -3.137566 +H 6.577407 0.926912 -1.843514 +H 7.914963 3.013407 0.116330 +H 7.313563 3.616250 1.466351 +H 1.045424 -0.161338 3.659371 +H 0.504274 0.683894 2.208114 +H -1.286493 -0.458401 2.178226 +H -2.448674 -3.032091 -2.132216 +H -1.101061 -3.951131 -1.516779 +H -1.115524 -4.881314 0.793795 +H -2.527837 -5.733731 2.627067 +H -4.923472 -5.102961 2.759247 +H -5.909608 -3.614799 1.036360 +H -4.517500 -2.745426 -0.801648 diff --git a/structures_3d/DPBLXKKOBLCELK-UHFFFAOYSA-O.pdb b/structures_3d/DPBLXKKOBLCELK-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8c91cc9be36b62cf0839a4897604130ed7c8dcf --- /dev/null +++ b/structures_3d/DPBLXKKOBLCELK-UHFFFAOYSA-O.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 3.151 0.307 0.094 1.00 0.00 C +HETATM 2 C2 UNL 1 1.862 -0.497 0.022 1.00 0.00 C +HETATM 3 C3 UNL 1 0.634 0.413 0.003 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.660 -0.399 -0.069 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.877 0.514 -0.087 1.00 0.00 C +HETATM 6 N1 UNL 1 -3.104 -0.315 -0.158 1.00 0.00 N1+ +HETATM 7 H1 UNL 1 3.248 0.970 -0.771 1.00 0.00 H +HETATM 8 H2 UNL 1 4.015 -0.364 0.106 1.00 0.00 H +HETATM 9 H3 UNL 1 3.182 0.918 1.002 1.00 0.00 H +HETATM 10 H4 UNL 1 1.877 -1.121 -0.879 1.00 0.00 H +HETATM 11 H5 UNL 1 1.812 -1.173 0.884 1.00 0.00 H +HETATM 12 H6 UNL 1 0.692 1.090 -0.858 1.00 0.00 H +HETATM 13 H7 UNL 1 0.626 1.038 0.905 1.00 0.00 H +HETATM 14 H8 UNL 1 -0.716 -1.077 0.792 1.00 0.00 H +HETATM 15 H9 UNL 1 -0.651 -1.025 -0.970 1.00 0.00 H +HETATM 16 H10 UNL 1 -1.952 1.116 0.823 1.00 0.00 H +HETATM 17 H11 UNL 1 -1.885 1.169 -0.964 1.00 0.00 H +HETATM 18 H12 UNL 1 -3.184 -0.944 0.652 1.00 0.00 H +HETATM 19 H13 UNL 1 -3.948 0.274 -0.172 1.00 0.00 H +HETATM 20 H14 UNL 1 -3.122 -0.895 -1.007 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 10 11 +CONECT 3 4 12 13 +CONECT 4 5 14 15 +CONECT 5 6 16 17 +CONECT 6 18 19 20 +END diff --git a/structures_3d/DPBLXKKOBLCELK-UHFFFAOYSA-O.sdf b/structures_3d/DPBLXKKOBLCELK-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4a39eb3a52d43fffa547c5eabb3f74979b6037fb --- /dev/null +++ b/structures_3d/DPBLXKKOBLCELK-UHFFFAOYSA-O.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 19 0 0 0 0 0 0 0 0999 V2000 + 3.1506 0.3067 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8621 -0.4971 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6344 0.4132 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6596 -0.3987 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8768 0.5141 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1043 -0.3146 -0.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2477 0.9704 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0155 -0.3638 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1815 0.9180 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8773 -1.1208 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8115 -1.1730 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6919 1.0900 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6262 1.0378 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7163 -1.0767 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6506 -1.0245 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9518 1.1159 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8852 1.1687 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1840 -0.9443 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9478 0.2740 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1222 -0.8952 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 6 20 1 0 +M CHG 1 6 1 +M END diff --git a/structures_3d/DPBLXKKOBLCELK-UHFFFAOYSA-O.xyz b/structures_3d/DPBLXKKOBLCELK-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bcf1d9bda853b0d90472ec3bd76aded48ca101fe --- /dev/null +++ b/structures_3d/DPBLXKKOBLCELK-UHFFFAOYSA-O.xyz @@ -0,0 +1,22 @@ +20 + +C 3.150572 0.306749 0.094035 +C 1.862098 -0.497116 0.022200 +C 0.634376 0.413161 0.003339 +C -0.659623 -0.398717 -0.068944 +C -1.876759 0.514053 -0.087335 +N -3.104307 -0.314604 -0.157635 +H 3.247664 0.970444 -0.771076 +H 4.015486 -0.363834 0.106457 +H 3.181547 0.918004 1.001639 +H 1.877279 -1.120845 -0.879153 +H 1.811528 -1.172997 0.883786 +H 0.691917 1.089979 -0.857936 +H 0.626165 1.037822 0.904960 +H -0.716335 -1.076661 0.791807 +H -0.650623 -1.024536 -0.970046 +H -1.951827 1.115876 0.823124 +H -1.885183 1.168740 -0.963734 +H -3.184039 -0.944303 0.651984 +H -3.947752 0.274000 -0.171671 +H -3.122182 -0.895217 -1.006709 diff --git a/structures_3d/DPKBAXPHAYBPRL-UHFFFAOYSA-M.pdb b/structures_3d/DPKBAXPHAYBPRL-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3263ad21ac82d91c94330eba3187b0ba955670ad --- /dev/null +++ b/structures_3d/DPKBAXPHAYBPRL-UHFFFAOYSA-M.pdb @@ -0,0 +1,72 @@ +HETATM 1 C1 UNL 1 -2.951 2.430 -0.691 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.956 1.500 -0.028 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.977 0.188 -0.696 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.108 -0.901 -0.246 1.00 0.00 C +HETATM 5 N1 UNL 1 0.311 -0.830 -0.265 1.00 0.00 N1+ +HETATM 6 C5 UNL 1 0.915 -0.735 1.042 1.00 0.00 C +HETATM 7 C6 UNL 1 0.034 -0.833 2.226 1.00 0.00 C +HETATM 8 C7 UNL 1 0.973 -0.696 3.440 1.00 0.00 C +HETATM 9 C8 UNL 1 0.193 -0.780 4.716 1.00 0.00 C +HETATM 10 C9 UNL 1 0.904 -1.917 -1.023 1.00 0.00 C +HETATM 11 C10 UNL 1 0.931 -3.274 -0.483 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.363 -3.961 -0.166 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.101 -5.390 0.373 1.00 0.00 C +HETATM 14 C13 UNL 1 0.707 0.366 -0.980 1.00 0.00 C +HETATM 15 C14 UNL 1 1.886 0.222 -1.919 1.00 0.00 C +HETATM 16 C15 UNL 1 2.084 1.613 -2.577 1.00 0.00 C +HETATM 17 C16 UNL 1 0.852 2.033 -3.341 1.00 0.00 C +HETATM 18 I1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 I1- +HETATM 19 H1 UNL 1 -3.364 3.129 0.069 1.00 0.00 H +HETATM 20 H2 UNL 1 -2.506 2.954 -1.544 1.00 0.00 H +HETATM 21 H3 UNL 1 -3.788 1.790 -1.063 1.00 0.00 H +HETATM 22 H4 UNL 1 -2.372 1.339 1.016 1.00 0.00 H +HETATM 23 H5 UNL 1 -1.038 2.037 0.111 1.00 0.00 H +HETATM 24 H6 UNL 1 -3.044 -0.190 -0.484 1.00 0.00 H +HETATM 25 H7 UNL 1 -2.059 0.346 -1.797 1.00 0.00 H +HETATM 26 H8 UNL 1 -1.391 -1.782 -0.901 1.00 0.00 H +HETATM 27 H9 UNL 1 -1.507 -1.235 0.754 1.00 0.00 H +HETATM 28 H10 UNL 1 1.656 -1.557 1.122 1.00 0.00 H +HETATM 29 H11 UNL 1 1.515 0.189 1.169 1.00 0.00 H +HETATM 30 H12 UNL 1 -0.459 -1.809 2.405 1.00 0.00 H +HETATM 31 H13 UNL 1 -0.715 -0.063 2.377 1.00 0.00 H +HETATM 32 H14 UNL 1 1.715 -1.495 3.395 1.00 0.00 H +HETATM 33 H15 UNL 1 1.417 0.342 3.421 1.00 0.00 H +HETATM 34 H16 UNL 1 -0.754 -0.212 4.702 1.00 0.00 H +HETATM 35 H17 UNL 1 0.047 -1.824 5.055 1.00 0.00 H +HETATM 36 H18 UNL 1 0.824 -0.307 5.519 1.00 0.00 H +HETATM 37 H19 UNL 1 1.991 -1.629 -1.164 1.00 0.00 H +HETATM 38 H20 UNL 1 0.479 -1.936 -2.046 1.00 0.00 H +HETATM 39 H21 UNL 1 1.679 -3.439 0.340 1.00 0.00 H +HETATM 40 H22 UNL 1 1.386 -3.927 -1.296 1.00 0.00 H +HETATM 41 H23 UNL 1 -0.840 -3.459 0.706 1.00 0.00 H +HETATM 42 H24 UNL 1 -1.010 -4.130 -1.022 1.00 0.00 H +HETATM 43 H25 UNL 1 0.011 -6.105 -0.471 1.00 0.00 H +HETATM 44 H26 UNL 1 0.850 -5.421 0.939 1.00 0.00 H +HETATM 45 H27 UNL 1 -0.965 -5.731 0.960 1.00 0.00 H +HETATM 46 H28 UNL 1 1.050 1.150 -0.259 1.00 0.00 H +HETATM 47 H29 UNL 1 -0.120 0.684 -1.615 1.00 0.00 H +HETATM 48 H30 UNL 1 1.709 -0.449 -2.774 1.00 0.00 H +HETATM 49 H31 UNL 1 2.859 0.079 -1.398 1.00 0.00 H +HETATM 50 H32 UNL 1 2.932 1.584 -3.275 1.00 0.00 H +HETATM 51 H33 UNL 1 2.324 2.379 -1.807 1.00 0.00 H +HETATM 52 H34 UNL 1 0.274 1.158 -3.732 1.00 0.00 H +HETATM 53 H35 UNL 1 1.157 2.606 -4.266 1.00 0.00 H +HETATM 54 H36 UNL 1 0.205 2.735 -2.775 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 22 23 +CONECT 3 4 24 25 +CONECT 4 5 26 27 +CONECT 5 6 10 14 +CONECT 6 7 28 29 +CONECT 7 8 30 31 +CONECT 8 9 32 33 +CONECT 9 34 35 36 +CONECT 10 11 37 38 +CONECT 11 12 39 40 +CONECT 12 13 41 42 +CONECT 13 43 44 45 +CONECT 14 15 46 47 +CONECT 15 16 48 49 +CONECT 16 17 50 51 +CONECT 17 52 53 54 +END diff --git a/structures_3d/DPKBAXPHAYBPRL-UHFFFAOYSA-M.sdf b/structures_3d/DPKBAXPHAYBPRL-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..16439370f61813420f997ab4bebb6fa208504276 --- /dev/null +++ b/structures_3d/DPKBAXPHAYBPRL-UHFFFAOYSA-M.sdf @@ -0,0 +1,112 @@ + + RDKit 3D + + 54 52 0 0 0 0 0 0 0 0999 V2000 + -2.9511 2.4304 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9565 1.5004 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9770 0.1879 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1083 -0.9013 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3114 -0.8297 -0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9152 -0.7355 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0339 -0.8331 2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9730 -0.6962 3.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1933 -0.7796 4.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9044 -1.9172 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9307 -3.2735 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3626 -3.9607 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1011 -5.3900 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7069 0.3662 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8865 0.2225 -1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0839 1.6134 -2.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8524 2.0328 -3.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 I 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3638 3.1288 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5057 2.9535 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 1.7904 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3721 1.3391 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0380 2.0367 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0445 -0.1897 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0591 0.3461 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3912 -1.7824 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5065 -1.2348 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6559 -1.5566 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5146 0.1889 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4593 -1.8090 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7149 -0.0632 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7148 -1.4947 3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4165 0.3423 3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7545 -0.2118 4.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0465 -1.8244 5.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8238 -0.3068 5.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9908 -1.6288 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4790 -1.9363 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6791 -3.4389 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3864 -3.9273 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8401 -3.4592 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0095 -4.1303 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0110 -6.1052 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8500 -5.4209 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9653 -5.7305 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0497 1.1497 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1201 0.6838 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7087 -0.4491 -2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8593 0.0789 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9317 1.5836 -3.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3242 2.3791 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2744 1.1582 -3.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1573 2.6056 -4.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2053 2.7346 -2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 5 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 5 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 2 23 1 0 + 3 24 1 0 + 3 25 1 0 + 4 26 1 0 + 4 27 1 0 + 6 28 1 0 + 6 29 1 0 + 7 30 1 0 + 7 31 1 0 + 8 32 1 0 + 8 33 1 0 + 9 34 1 0 + 9 35 1 0 + 9 36 1 0 + 10 37 1 0 + 10 38 1 0 + 11 39 1 0 + 11 40 1 0 + 12 41 1 0 + 12 42 1 0 + 13 43 1 0 + 13 44 1 0 + 13 45 1 0 + 14 46 1 0 + 14 47 1 0 + 15 48 1 0 + 15 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 17 53 1 0 + 17 54 1 0 +M CHG 2 5 1 18 -1 +M END diff --git a/structures_3d/DPKBAXPHAYBPRL-UHFFFAOYSA-M.xyz b/structures_3d/DPKBAXPHAYBPRL-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7b472c1a65889512e61c07029bdd3a0ac57d7eb2 --- /dev/null +++ b/structures_3d/DPKBAXPHAYBPRL-UHFFFAOYSA-M.xyz @@ -0,0 +1,56 @@ +54 + +C -2.951078 2.430432 -0.691482 +C -1.956458 1.500386 -0.028109 +C -1.977027 0.187925 -0.696043 +C -1.108255 -0.901289 -0.246211 +N 0.311379 -0.829655 -0.264520 +C 0.915175 -0.735499 1.042015 +C 0.033857 -0.833127 2.225541 +C 0.973002 -0.696176 3.440181 +C 0.193270 -0.779557 4.715606 +C 0.904433 -1.917186 -1.023236 +C 0.930740 -3.273535 -0.483314 +C -0.362640 -3.960669 -0.165765 +C -0.101102 -5.389988 0.372669 +C 0.706903 0.366243 -0.980101 +C 1.886493 0.222483 -1.918796 +C 2.083945 1.613398 -2.577306 +C 0.852369 2.032763 -3.341368 +I -4.990559 0.713629 -2.431906 +H -3.363760 3.128806 0.068533 +H -2.505653 2.953533 -1.544062 +H -3.787909 1.790406 -1.063293 +H -2.372055 1.339144 1.015508 +H -1.038037 2.036689 0.111438 +H -3.044496 -0.189696 -0.483778 +H -2.059059 0.346069 -1.796624 +H -1.391153 -1.782406 -0.901118 +H -1.506512 -1.234834 0.753828 +H 1.655865 -1.556613 1.121981 +H 1.514647 0.188887 1.168602 +H -0.459261 -1.809035 2.404892 +H -0.714870 -0.063210 2.377453 +H 1.714825 -1.494705 3.394580 +H 1.416544 0.342258 3.420761 +H -0.754499 -0.211817 4.702347 +H 0.046503 -1.824412 5.054951 +H 0.823756 -0.306775 5.518856 +H 1.990754 -1.628796 -1.164016 +H 0.479035 -1.936262 -2.045503 +H 1.679090 -3.438941 0.340246 +H 1.386446 -3.927285 -1.295706 +H -0.840054 -3.459224 0.706279 +H -1.009543 -4.130337 -1.021665 +H 0.011008 -6.105158 -0.470691 +H 0.850036 -5.420921 0.938506 +H -0.965283 -5.730525 0.959863 +H 1.049741 1.149722 -0.258717 +H -0.120108 0.683800 -1.615447 +H 1.708652 -0.449075 -2.773721 +H 2.859262 0.078857 -1.397893 +H 2.931689 1.583641 -3.275489 +H 2.324154 2.379066 -1.807487 +H 0.274416 1.158172 -3.732481 +H 1.157266 2.605586 -4.265959 +H 0.205329 2.734631 -2.774720 diff --git a/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-N.pdb b/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e36e72e21a7a887b3cada9eab389c8b99e98ebf4 --- /dev/null +++ b/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-N.pdb @@ -0,0 +1,59 @@ +HETATM 1 C1 UNL 1 -4.660 0.918 2.269 1.00 0.00 C +HETATM 2 N1 UNL 1 -4.780 0.126 1.046 1.00 0.00 N +HETATM 3 C2 UNL 1 -6.054 0.248 0.339 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.626 -0.166 0.305 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.330 0.101 0.791 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.161 -0.189 0.088 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.277 -0.794 -1.170 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.542 -1.093 -1.685 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.692 -0.785 -0.952 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.102 -1.084 -1.872 1.00 0.00 C +HETATM 11 C10 UNL 1 1.142 -0.769 -1.313 1.00 0.00 C +HETATM 12 C11 UNL 1 2.344 -1.043 -1.974 1.00 0.00 C +HETATM 13 C12 UNL 1 3.565 -0.711 -1.381 1.00 0.00 C +HETATM 14 C13 UNL 1 3.635 -0.091 -0.124 1.00 0.00 C +HETATM 15 C14 UNL 1 2.400 0.150 0.511 1.00 0.00 C +HETATM 16 C15 UNL 1 1.163 -0.165 -0.049 1.00 0.00 C +HETATM 17 N2 UNL 1 0.034 0.116 0.630 1.00 0.00 N +HETATM 18 N3 UNL 1 4.862 0.225 0.476 1.00 0.00 N +HETATM 19 C16 UNL 1 6.042 0.371 -0.376 1.00 0.00 C +HETATM 20 C17 UNL 1 4.871 1.017 1.705 1.00 0.00 C +HETATM 21 H1 UNL 1 -4.004 0.429 2.997 1.00 0.00 H +HETATM 22 H2 UNL 1 -5.631 1.025 2.767 1.00 0.00 H +HETATM 23 H3 UNL 1 -4.285 1.924 2.052 1.00 0.00 H +HETATM 24 H4 UNL 1 -6.361 -0.710 -0.094 1.00 0.00 H +HETATM 25 H5 UNL 1 -5.996 1.007 -0.450 1.00 0.00 H +HETATM 26 H6 UNL 1 -6.861 0.542 1.019 1.00 0.00 H +HETATM 27 H7 UNL 1 -2.189 0.563 1.763 1.00 0.00 H +HETATM 28 H8 UNL 1 -2.648 -1.572 -2.655 1.00 0.00 H +HETATM 29 H9 UNL 1 -4.646 -1.058 -1.392 1.00 0.00 H +HETATM 30 H10 UNL 1 -0.155 -1.556 -2.850 1.00 0.00 H +HETATM 31 H11 UNL 1 2.344 -1.521 -2.951 1.00 0.00 H +HETATM 32 H12 UNL 1 4.466 -0.964 -1.932 1.00 0.00 H +HETATM 33 H13 UNL 1 2.365 0.610 1.494 1.00 0.00 H +HETATM 34 H14 UNL 1 5.877 1.127 -1.152 1.00 0.00 H +HETATM 35 H15 UNL 1 6.917 0.682 0.205 1.00 0.00 H +HETATM 36 H16 UNL 1 6.314 -0.582 -0.843 1.00 0.00 H +HETATM 37 H17 UNL 1 4.453 2.015 1.533 1.00 0.00 H +HETATM 38 H18 UNL 1 5.891 1.145 2.084 1.00 0.00 H +HETATM 39 H19 UNL 1 4.316 0.516 2.505 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 4 +CONECT 3 24 25 26 +CONECT 4 5 5 9 +CONECT 5 6 27 +CONECT 6 7 17 17 +CONECT 7 8 10 10 +CONECT 8 9 9 28 +CONECT 9 29 +CONECT 10 11 30 +CONECT 11 12 12 16 +CONECT 12 13 31 +CONECT 13 14 14 32 +CONECT 14 15 18 +CONECT 15 16 16 33 +CONECT 16 17 +CONECT 18 19 20 +CONECT 19 34 35 36 +CONECT 20 37 38 39 +END diff --git a/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-N.sdf b/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4858caadfbcc5775de4d8eb80061d0818d3e9211 --- /dev/null +++ b/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-N.sdf @@ -0,0 +1,85 @@ + + RDKit 3D + + 39 41 0 0 0 0 0 0 0 0999 V2000 + -4.6600 0.9182 2.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7799 0.1257 1.0462 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0542 0.2479 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6263 -0.1657 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3299 0.1010 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1611 -0.1891 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2767 -0.7942 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5423 -1.0933 -1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6922 -0.7853 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1017 -1.0844 -1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1416 -0.7693 -1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3435 -1.0431 -1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5654 -0.7107 -1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6354 -0.0910 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4001 0.1497 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1628 -0.1652 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0339 0.1160 0.6296 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8621 0.2248 0.4758 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0418 0.3706 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8710 1.0172 1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0041 0.4286 2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6307 1.0254 2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2853 1.9244 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3607 -0.7102 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9964 1.0066 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8613 0.5419 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1888 0.5631 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 -1.5724 -2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6460 -1.0579 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1547 -1.5559 -2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3439 -1.5211 -2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4659 -0.9642 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3652 0.6098 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8769 1.1267 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9173 0.6816 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3141 -0.5820 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4526 2.0151 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8911 1.1453 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3157 0.5158 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 7 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 14 18 1 0 + 18 19 1 0 + 18 20 1 0 + 9 4 1 0 + 17 6 2 0 + 16 11 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 3 24 1 0 + 3 25 1 0 + 3 26 1 0 + 5 27 1 0 + 8 28 1 0 + 9 29 1 0 + 10 30 1 0 + 12 31 1 0 + 13 32 1 0 + 15 33 1 0 + 19 34 1 0 + 19 35 1 0 + 19 36 1 0 + 20 37 1 0 + 20 38 1 0 + 20 39 1 0 +M END diff --git a/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-N.xyz b/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bbca90d5f2082e8afe85e09989ab8d2ba5b899f3 --- /dev/null +++ b/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-N.xyz @@ -0,0 +1,41 @@ +39 + +C -4.659993 0.918190 2.269269 +N -4.779944 0.125688 1.046170 +C -6.054170 0.247891 0.338847 +C -3.626270 -0.165660 0.305493 +C -2.329897 0.101034 0.790807 +C -1.161056 -0.189092 0.088240 +C -1.276688 -0.794151 -1.170315 +C -2.542284 -1.093304 -1.685367 +C -3.692206 -0.785307 -0.951502 +C -0.101703 -1.084428 -1.871823 +C 1.141595 -0.769300 -1.313369 +C 2.343508 -1.043102 -1.974383 +C 3.565379 -0.710741 -1.380820 +C 3.635419 -0.091044 -0.124072 +C 2.400101 0.149651 0.510990 +C 1.162771 -0.165205 -0.049231 +N 0.033933 0.116005 0.629556 +N 4.862119 0.224779 0.475841 +C 6.041765 0.370644 -0.376232 +C 4.870954 1.017219 1.704820 +H -4.004108 0.428571 2.997264 +H -5.630665 1.025372 2.766601 +H -4.285326 1.924382 2.051532 +H -6.360671 -0.710212 -0.093886 +H -5.996401 1.006614 -0.449546 +H -6.861296 0.541886 1.019377 +H -2.188776 0.563067 1.763320 +H -2.647959 -1.572442 -2.655458 +H -4.646039 -1.057914 -1.392486 +H -0.154707 -1.555949 -2.849764 +H 2.343874 -1.521136 -2.950754 +H 4.465936 -0.964244 -1.931554 +H 2.365179 0.609832 1.493938 +H 5.876875 1.126706 -1.151952 +H 6.917332 0.681555 0.204909 +H 6.314052 -0.582044 -0.842507 +H 4.452628 2.015083 1.533118 +H 5.891069 1.145295 2.084283 +H 4.315670 0.515812 2.504905 diff --git a/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-O.pdb b/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5fb90bec7f772b871865b258eb9d019fd2ad63b0 --- /dev/null +++ b/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-O.pdb @@ -0,0 +1,61 @@ +HETATM 1 C1 UNL 1 -6.086 0.854 -0.182 1.00 0.00 C +HETATM 2 N1 UNL 1 -4.832 0.359 -0.750 1.00 0.00 N +HETATM 3 C2 UNL 1 -4.753 0.407 -2.211 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.641 0.519 -0.029 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.415 0.033 -0.526 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.214 0.158 0.189 1.00 0.00 C +HETATM 7 N2 UNL 1 -0.002 -0.332 -0.338 1.00 0.00 N +HETATM 8 C6 UNL 1 1.196 -0.245 0.343 1.00 0.00 C +HETATM 9 C7 UNL 1 1.201 0.428 1.653 1.00 0.00 C +HETATM 10 C8 UNL 1 2.437 0.568 2.396 1.00 0.00 C +HETATM 11 C9 UNL 1 3.592 0.080 1.928 1.00 0.00 C +HETATM 12 C10 UNL 1 0.056 0.919 2.170 1.00 0.00 C +HETATM 13 C11 UNL 1 2.348 -0.745 -0.138 1.00 0.00 C +HETATM 14 C12 UNL 1 3.650 -0.638 0.609 1.00 0.00 C +HETATM 15 N3 UNL 1 4.761 -1.137 0.143 1.00 0.00 N1+ +HETATM 16 C13 UNL 1 6.081 -0.936 0.821 1.00 0.00 C +HETATM 17 C14 UNL 1 4.815 -1.957 -1.109 1.00 0.00 C +HETATM 18 C15 UNL 1 -1.214 0.789 1.441 1.00 0.00 C +HETATM 19 C16 UNL 1 -2.410 1.267 1.965 1.00 0.00 C +HETATM 20 C17 UNL 1 -3.601 1.123 1.240 1.00 0.00 C +HETATM 21 H1 UNL 1 -6.940 0.543 -0.795 1.00 0.00 H +HETATM 22 H2 UNL 1 -6.264 0.437 0.816 1.00 0.00 H +HETATM 23 H3 UNL 1 -6.091 1.949 -0.131 1.00 0.00 H +HETATM 24 H4 UNL 1 -5.751 0.398 -2.664 1.00 0.00 H +HETATM 25 H5 UNL 1 -4.247 1.319 -2.549 1.00 0.00 H +HETATM 26 H6 UNL 1 -4.232 -0.470 -2.610 1.00 0.00 H +HETATM 27 H7 UNL 1 -2.388 -0.479 -1.481 1.00 0.00 H +HETATM 28 H8 UNL 1 -0.051 -0.823 -1.219 1.00 0.00 H +HETATM 29 H9 UNL 1 2.410 1.079 3.356 1.00 0.00 H +HETATM 30 H10 UNL 1 4.483 0.201 2.533 1.00 0.00 H +HETATM 31 H11 UNL 1 0.022 1.420 3.132 1.00 0.00 H +HETATM 32 H12 UNL 1 2.330 -1.225 -1.109 1.00 0.00 H +HETATM 33 H13 UNL 1 6.201 0.124 1.061 1.00 0.00 H +HETATM 34 H14 UNL 1 6.102 -1.559 1.719 1.00 0.00 H +HETATM 35 H15 UNL 1 6.891 -1.225 0.146 1.00 0.00 H +HETATM 36 H16 UNL 1 4.025 -2.713 -1.074 1.00 0.00 H +HETATM 37 H17 UNL 1 5.777 -2.473 -1.172 1.00 0.00 H +HETATM 38 H18 UNL 1 4.694 -1.285 -1.962 1.00 0.00 H +HETATM 39 H19 UNL 1 -2.440 1.753 2.937 1.00 0.00 H +HETATM 40 H20 UNL 1 -4.503 1.516 1.701 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 4 +CONECT 3 24 25 26 +CONECT 4 5 5 20 +CONECT 5 6 27 +CONECT 6 7 18 18 +CONECT 7 8 28 +CONECT 8 9 13 13 +CONECT 9 10 12 12 +CONECT 10 11 11 29 +CONECT 11 14 30 +CONECT 12 18 31 +CONECT 13 14 32 +CONECT 14 15 15 +CONECT 15 16 17 +CONECT 16 33 34 35 +CONECT 17 36 37 38 +CONECT 18 19 +CONECT 19 20 20 39 +CONECT 20 40 +END diff --git a/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-O.sdf b/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8e817e9b9e3d5adafc2307195344276357f697fa --- /dev/null +++ b/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-O.sdf @@ -0,0 +1,88 @@ + + RDKit 3D + + 40 42 0 0 0 0 0 0 0 0999 V2000 + -6.0862 0.8543 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8321 0.3592 -0.7498 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7527 0.4070 -2.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6407 0.5189 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4151 0.0333 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2138 0.1578 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0024 -0.3318 -0.3377 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1955 -0.2454 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2013 0.4278 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4370 0.5685 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5923 0.0800 1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0561 0.9188 2.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3481 -0.7446 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6499 -0.6381 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7613 -1.1372 0.1429 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0812 -0.9360 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8147 -1.9573 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2136 0.7891 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4098 1.2674 1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6009 1.1235 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9397 0.5426 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2637 0.4371 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0914 1.9486 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7507 0.3980 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2469 1.3185 -2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2325 -0.4696 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3882 -0.4788 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0508 -0.8233 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4103 1.0791 3.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4832 0.2012 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0221 1.4202 3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3305 -1.2252 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2007 0.1239 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1022 -1.5593 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8913 -1.2255 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0254 -2.7131 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7767 -2.4730 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6944 -1.2853 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4401 1.7528 2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5033 1.5158 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 9 12 2 0 + 8 13 2 0 + 13 14 1 0 + 14 15 2 3 + 15 16 1 0 + 15 17 1 0 + 6 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 4 1 0 + 14 11 1 0 + 18 12 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 3 24 1 0 + 3 25 1 0 + 3 26 1 0 + 5 27 1 0 + 7 28 1 0 + 10 29 1 0 + 11 30 1 0 + 12 31 1 0 + 13 32 1 0 + 16 33 1 0 + 16 34 1 0 + 16 35 1 0 + 17 36 1 0 + 17 37 1 0 + 17 38 1 0 + 19 39 1 0 + 20 40 1 0 +M CHG 1 15 1 +M END diff --git a/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-O.xyz b/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0d39cebb311e0aa6db7d50cea1fdcee45b8c3553 --- /dev/null +++ b/structures_3d/DPKHZNPWBDQZCN-UHFFFAOYSA-O.xyz @@ -0,0 +1,42 @@ +40 + +C -6.086211 0.854288 -0.181885 +N -4.832078 0.359228 -0.749771 +C -4.752653 0.407032 -2.211220 +C -3.640684 0.518944 -0.028950 +C -2.415111 0.033279 -0.525830 +C -1.213760 0.157813 0.188910 +N -0.002433 -0.331766 -0.337672 +C 1.195542 -0.245423 0.342996 +C 1.201342 0.427795 1.652741 +C 2.437035 0.568465 2.396000 +C 3.592325 0.079963 1.927836 +C 0.056122 0.918785 2.169981 +C 2.348090 -0.744592 -0.138475 +C 3.649923 -0.638071 0.609349 +N 4.761298 -1.137246 0.142895 +C 6.081249 -0.936047 0.821311 +C 4.814692 -1.957283 -1.108768 +C -1.213643 0.789143 1.440685 +C -2.409767 1.267388 1.965465 +C -3.600942 1.123499 1.240427 +H -6.939682 0.542573 -0.794707 +H -6.263697 0.437134 0.815509 +H -6.091365 1.948597 -0.131097 +H -5.750709 0.397960 -2.664011 +H -4.246855 1.318529 -2.549106 +H -4.232487 -0.469592 -2.610404 +H -2.388229 -0.478774 -1.481492 +H -0.050804 -0.823269 -1.219222 +H 2.410346 1.079145 3.356468 +H 4.483173 0.201203 2.533474 +H 0.022093 1.420207 3.131844 +H 2.330466 -1.225184 -1.109164 +H 6.200735 0.123894 1.061436 +H 6.102248 -1.559289 1.718808 +H 6.891335 -1.225459 0.146475 +H 4.025437 -2.713129 -1.074226 +H 5.776709 -2.472998 -1.171720 +H 4.694369 -1.285318 -1.962180 +H -2.440127 1.752781 2.937325 +H -4.503291 1.515795 1.701009 diff --git a/structures_3d/DRCFEUMOZPSXRM-UHFFFAOYSA-N.pdb b/structures_3d/DRCFEUMOZPSXRM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e2d0ee85622d109d3c6aced593e4269f9397109f --- /dev/null +++ b/structures_3d/DRCFEUMOZPSXRM-UHFFFAOYSA-N.pdb @@ -0,0 +1,94 @@ +HETATM 1 O1 UNL 1 -3.681 2.181 1.725 1.00 0.00 O +HETATM 2 C1 UNL 1 -3.073 1.352 1.051 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.822 0.427 0.125 1.00 0.00 C +HETATM 4 C3 UNL 1 -4.882 -0.331 0.950 1.00 0.00 C +HETATM 5 C4 UNL 1 -5.956 -1.163 0.232 1.00 0.00 C +HETATM 6 N1 UNL 1 -6.975 -0.404 -0.636 1.00 0.00 N1+ +HETATM 7 C5 UNL 1 -6.461 -0.199 -2.059 1.00 0.00 C +HETATM 8 C6 UNL 1 -7.405 0.927 -0.033 1.00 0.00 C +HETATM 9 C7 UNL 1 -8.232 -1.290 -0.748 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.987 -0.527 -0.684 1.00 0.00 C +HETATM 11 O2 UNL 1 -3.522 -1.293 -1.485 1.00 0.00 O +HETATM 12 C9 UNL 1 -1.597 1.273 1.138 1.00 0.00 C +HETATM 13 C10 UNL 1 -0.939 2.149 2.009 1.00 0.00 C +HETATM 14 C11 UNL 1 0.446 2.113 2.121 1.00 0.00 C +HETATM 15 C12 UNL 1 1.184 1.196 1.365 1.00 0.00 C +HETATM 16 C13 UNL 1 0.547 0.307 0.481 1.00 0.00 C +HETATM 17 C14 UNL 1 -0.877 0.348 0.363 1.00 0.00 C +HETATM 18 C15 UNL 1 -1.513 -0.532 -0.530 1.00 0.00 C +HETATM 19 C16 UNL 1 -0.769 -1.432 -1.303 1.00 0.00 C +HETATM 20 C17 UNL 1 0.617 -1.467 -1.195 1.00 0.00 C +HETATM 21 C18 UNL 1 1.271 -0.606 -0.306 1.00 0.00 C +HETATM 22 C19 UNL 1 2.750 -0.669 -0.222 1.00 0.00 C +HETATM 23 C20 UNL 1 3.446 0.050 0.908 1.00 0.00 C +HETATM 24 C21 UNL 1 4.834 0.549 0.429 1.00 0.00 C +HETATM 25 C22 UNL 1 5.897 -0.553 0.532 1.00 0.00 C +HETATM 26 N2 UNL 1 7.258 -0.160 -0.075 1.00 0.00 N1+ +HETATM 27 C23 UNL 1 8.246 -1.297 0.218 1.00 0.00 C +HETATM 28 C24 UNL 1 7.814 1.119 0.539 1.00 0.00 C +HETATM 29 C25 UNL 1 7.161 -0.005 -1.591 1.00 0.00 C +HETATM 30 C26 UNL 1 2.659 1.185 1.520 1.00 0.00 C +HETATM 31 O3 UNL 1 3.203 2.051 2.198 1.00 0.00 O +HETATM 32 O4 UNL 1 3.383 -1.340 -1.035 1.00 0.00 O +HETATM 33 H1 UNL 1 -4.295 1.103 -0.593 1.00 0.00 H +HETATM 34 H2 UNL 1 -5.388 0.361 1.636 1.00 0.00 H +HETATM 35 H3 UNL 1 -4.344 -1.025 1.612 1.00 0.00 H +HETATM 36 H4 UNL 1 -5.535 -1.968 -0.377 1.00 0.00 H +HETATM 37 H5 UNL 1 -6.544 -1.651 1.021 1.00 0.00 H +HETATM 38 H6 UNL 1 -6.160 -1.169 -2.466 1.00 0.00 H +HETATM 39 H7 UNL 1 -7.272 0.226 -2.660 1.00 0.00 H +HETATM 40 H8 UNL 1 -5.623 0.495 -2.046 1.00 0.00 H +HETATM 41 H9 UNL 1 -6.554 1.612 -0.044 1.00 0.00 H +HETATM 42 H10 UNL 1 -8.215 1.338 -0.643 1.00 0.00 H +HETATM 43 H11 UNL 1 -7.750 0.747 0.989 1.00 0.00 H +HETATM 44 H12 UNL 1 -7.934 -2.256 -1.166 1.00 0.00 H +HETATM 45 H13 UNL 1 -8.656 -1.416 0.253 1.00 0.00 H +HETATM 46 H14 UNL 1 -8.952 -0.792 -1.404 1.00 0.00 H +HETATM 47 H15 UNL 1 -1.500 2.870 2.607 1.00 0.00 H +HETATM 48 H16 UNL 1 0.942 2.804 2.803 1.00 0.00 H +HETATM 49 H17 UNL 1 -1.262 -2.111 -2.000 1.00 0.00 H +HETATM 50 H18 UNL 1 1.182 -2.170 -1.808 1.00 0.00 H +HETATM 51 H19 UNL 1 3.578 -0.684 1.715 1.00 0.00 H +HETATM 52 H20 UNL 1 4.748 0.921 -0.597 1.00 0.00 H +HETATM 53 H21 UNL 1 5.164 1.398 1.037 1.00 0.00 H +HETATM 54 H22 UNL 1 5.590 -1.475 0.029 1.00 0.00 H +HETATM 55 H23 UNL 1 6.081 -0.788 1.587 1.00 0.00 H +HETATM 56 H24 UNL 1 8.337 -1.404 1.303 1.00 0.00 H +HETATM 57 H25 UNL 1 7.855 -2.217 -0.229 1.00 0.00 H +HETATM 58 H26 UNL 1 9.214 -1.040 -0.223 1.00 0.00 H +HETATM 59 H27 UNL 1 7.189 1.961 0.231 1.00 0.00 H +HETATM 60 H28 UNL 1 7.813 1.009 1.627 1.00 0.00 H +HETATM 61 H29 UNL 1 8.834 1.266 0.170 1.00 0.00 H +HETATM 62 H30 UNL 1 6.721 -0.917 -2.005 1.00 0.00 H +HETATM 63 H31 UNL 1 8.169 0.147 -1.987 1.00 0.00 H +HETATM 64 H32 UNL 1 6.541 0.864 -1.821 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 12 +CONECT 3 4 10 33 +CONECT 4 5 34 35 +CONECT 5 6 36 37 +CONECT 6 7 8 9 +CONECT 7 38 39 40 +CONECT 8 41 42 43 +CONECT 9 44 45 46 +CONECT 10 11 11 18 +CONECT 12 13 17 17 +CONECT 13 14 14 47 +CONECT 14 15 48 +CONECT 15 16 16 30 +CONECT 16 17 21 +CONECT 17 18 +CONECT 18 19 19 +CONECT 19 20 49 +CONECT 20 21 21 50 +CONECT 21 22 +CONECT 22 23 32 32 +CONECT 23 24 30 51 +CONECT 24 25 52 53 +CONECT 25 26 54 55 +CONECT 26 27 28 29 +CONECT 27 56 57 58 +CONECT 28 59 60 61 +CONECT 29 62 63 64 +CONECT 30 31 31 +END diff --git a/structures_3d/DRCFEUMOZPSXRM-UHFFFAOYSA-N.sdf b/structures_3d/DRCFEUMOZPSXRM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7a56f5d958717122d8031cffcd000fb1837436e8 --- /dev/null +++ b/structures_3d/DRCFEUMOZPSXRM-UHFFFAOYSA-N.sdf @@ -0,0 +1,137 @@ + + RDKit 3D + + 64 67 0 0 0 0 0 0 0 0999 V2000 + -3.6812 2.1809 1.7249 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0735 1.3523 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8223 0.4265 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8819 -0.3305 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9562 -1.1628 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9749 -0.4040 -0.6358 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4612 -0.1992 -2.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4049 0.9270 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2317 -1.2902 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9871 -0.5271 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5216 -1.2925 -1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5973 1.2730 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9394 2.1495 2.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4458 2.1133 2.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1845 1.1965 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5469 0.3073 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8768 0.3476 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5127 -0.5325 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7690 -1.4323 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6174 -1.4666 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2709 -0.6065 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7500 -0.6689 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4459 0.0502 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8341 0.5487 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8975 -0.5532 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2582 -0.1601 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2459 -1.2973 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8145 1.1195 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1608 -0.0052 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6593 1.1848 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2033 2.0515 2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3827 -1.3397 -1.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2949 1.1030 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3875 0.3608 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3444 -1.0255 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5351 -1.9681 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5435 -1.6514 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1599 -1.1686 -2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2716 0.2262 -2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6232 0.4955 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5539 1.6121 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2155 1.3381 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7503 0.7475 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9337 -2.2561 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6562 -1.4159 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9524 -0.7923 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5003 2.8696 2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9423 2.8044 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2617 -2.1108 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1818 -2.1697 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5776 -0.6839 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7478 0.9210 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1639 1.3978 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5896 -1.4750 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0814 -0.7883 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3371 -1.4037 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8554 -2.2169 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2140 -1.0398 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1890 1.9613 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8126 1.0086 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8342 1.2657 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7208 -0.9169 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1695 0.1473 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5411 0.8644 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 6 9 1 0 + 3 10 1 0 + 10 11 2 0 + 2 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 26 28 1 0 + 26 29 1 0 + 23 30 1 0 + 30 31 2 0 + 22 32 2 0 + 18 10 1 0 + 17 12 2 0 + 30 15 1 0 + 21 16 1 0 + 3 33 1 0 + 4 34 1 0 + 4 35 1 0 + 5 36 1 0 + 5 37 1 0 + 7 38 1 0 + 7 39 1 0 + 7 40 1 0 + 8 41 1 0 + 8 42 1 0 + 8 43 1 0 + 9 44 1 0 + 9 45 1 0 + 9 46 1 0 + 13 47 1 0 + 14 48 1 0 + 19 49 1 0 + 20 50 1 0 + 23 51 1 0 + 24 52 1 0 + 24 53 1 0 + 25 54 1 0 + 25 55 1 0 + 27 56 1 0 + 27 57 1 0 + 27 58 1 0 + 28 59 1 0 + 28 60 1 0 + 28 61 1 0 + 29 62 1 0 + 29 63 1 0 + 29 64 1 0 +M CHG 2 6 1 26 1 +M END diff --git a/structures_3d/DRCFEUMOZPSXRM-UHFFFAOYSA-N.xyz b/structures_3d/DRCFEUMOZPSXRM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d6ca0aa8a4ccaec59df72a73cc7cfd503f0438c5 --- /dev/null +++ b/structures_3d/DRCFEUMOZPSXRM-UHFFFAOYSA-N.xyz @@ -0,0 +1,66 @@ +64 + +O -3.681171 2.180937 1.724917 +C -3.073499 1.352285 1.050835 +C -3.822319 0.426506 0.125411 +C -4.881876 -0.330521 0.949819 +C -5.956238 -1.162802 0.231734 +N -6.974877 -0.403997 -0.635771 +C -6.461227 -0.199238 -2.059473 +C -7.404856 0.926969 -0.032898 +C -8.231718 -1.290182 -0.747633 +C -2.987142 -0.527087 -0.684498 +O -3.521552 -1.292521 -1.485044 +C -1.597308 1.273005 1.138383 +C -0.939368 2.149495 2.009154 +C 0.445765 2.113312 2.120609 +C 1.184493 1.196467 1.365493 +C 0.546864 0.307298 0.480970 +C -0.876828 0.347571 0.363448 +C -1.512715 -0.532484 -0.530049 +C -0.768969 -1.432254 -1.303348 +C 0.617414 -1.466623 -1.194852 +C 1.270939 -0.606471 -0.306265 +C 2.749966 -0.668855 -0.222176 +C 3.445941 0.050220 0.907864 +C 4.834127 0.548704 0.429482 +C 5.897459 -0.553184 0.531737 +N 7.258180 -0.160100 -0.075179 +C 8.245914 -1.297255 0.217528 +C 7.814478 1.119483 0.539035 +C 7.160821 -0.005211 -1.590600 +C 2.659299 1.184754 1.520023 +O 3.203335 2.051486 2.197940 +O 3.382655 -1.339722 -1.034768 +H -4.294925 1.102967 -0.593100 +H -5.387538 0.360811 1.635698 +H -4.344402 -1.025463 1.612391 +H -5.535136 -1.968134 -0.377243 +H -6.543522 -1.651422 1.020542 +H -6.159864 -1.168628 -2.466451 +H -7.271642 0.226165 -2.660178 +H -5.623229 0.495462 -2.045643 +H -6.553906 1.612065 -0.044324 +H -8.215472 1.338080 -0.643018 +H -7.750313 0.747473 0.989486 +H -7.933655 -2.256105 -1.166252 +H -8.656166 -1.415858 0.253167 +H -8.952392 -0.792348 -1.403652 +H -1.500285 2.869558 2.606506 +H 0.942347 2.804354 2.802941 +H -1.261672 -2.110840 -2.000288 +H 1.181769 -2.169724 -1.808191 +H 3.577575 -0.683933 1.714542 +H 4.747817 0.921010 -0.597215 +H 5.163934 1.397815 1.036990 +H 5.589584 -1.474997 0.028755 +H 6.081399 -0.788345 1.587379 +H 8.337115 -1.403718 1.302617 +H 7.855357 -2.216864 -0.228526 +H 9.213996 -1.039797 -0.222623 +H 7.189025 1.961315 0.231076 +H 7.812578 1.008628 1.627070 +H 8.834191 1.265697 0.169695 +H 6.720840 -0.916897 -2.005244 +H 8.169465 0.147283 -1.986875 +H 6.541142 0.864404 -1.820891 diff --git a/structures_3d/DRLFMBDRBRZALE-UHFFFAOYSA-N.pdb b/structures_3d/DRLFMBDRBRZALE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef50ea6ccb3657193736afab469846ad663b0438 --- /dev/null +++ b/structures_3d/DRLFMBDRBRZALE-UHFFFAOYSA-N.pdb @@ -0,0 +1,50 @@ +HETATM 1 C1 UNL 1 5.555 1.531 -0.265 1.00 0.00 C +HETATM 2 C2 UNL 1 4.513 0.456 -0.424 1.00 0.00 C +HETATM 3 O1 UNL 1 4.703 -0.532 -1.124 1.00 0.00 O +HETATM 4 N1 UNL 1 3.365 0.673 0.306 1.00 0.00 N +HETATM 5 C3 UNL 1 2.216 -0.207 0.165 1.00 0.00 C +HETATM 6 C4 UNL 1 1.306 -0.153 1.392 1.00 0.00 C +HETATM 7 C5 UNL 1 0.087 -1.004 1.237 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.055 -2.314 1.649 1.00 0.00 C +HETATM 9 N2 UNL 1 -1.314 -2.736 1.318 1.00 0.00 N +HETATM 10 C7 UNL 1 -2.005 -1.724 0.695 1.00 0.00 C +HETATM 11 C8 UNL 1 -1.153 -0.623 0.631 1.00 0.00 C +HETATM 12 C9 UNL 1 -1.632 0.558 0.028 1.00 0.00 C +HETATM 13 C10 UNL 1 -2.934 0.608 -0.489 1.00 0.00 C +HETATM 14 C11 UNL 1 -3.758 -0.513 -0.406 1.00 0.00 C +HETATM 15 C12 UNL 1 -3.309 -1.701 0.188 1.00 0.00 C +HETATM 16 O2 UNL 1 -3.271 1.814 -1.046 1.00 0.00 O +HETATM 17 C13 UNL 1 -4.573 1.921 -1.607 1.00 0.00 C +HETATM 18 H1 UNL 1 5.959 1.785 -1.249 1.00 0.00 H +HETATM 19 H2 UNL 1 6.356 1.159 0.378 1.00 0.00 H +HETATM 20 H3 UNL 1 5.137 2.440 0.177 1.00 0.00 H +HETATM 21 H4 UNL 1 3.193 1.613 0.638 1.00 0.00 H +HETATM 22 H5 UNL 1 2.563 -1.232 -0.010 1.00 0.00 H +HETATM 23 H6 UNL 1 1.678 0.112 -0.736 1.00 0.00 H +HETATM 24 H7 UNL 1 1.006 0.885 1.587 1.00 0.00 H +HETATM 25 H8 UNL 1 1.869 -0.473 2.279 1.00 0.00 H +HETATM 26 H9 UNL 1 0.636 -2.983 2.146 1.00 0.00 H +HETATM 27 H10 UNL 1 -1.686 -3.658 1.499 1.00 0.00 H +HETATM 28 H11 UNL 1 -0.994 1.435 -0.040 1.00 0.00 H +HETATM 29 H12 UNL 1 -4.770 -0.502 -0.797 1.00 0.00 H +HETATM 30 H13 UNL 1 -3.956 -2.569 0.247 1.00 0.00 H +HETATM 31 H14 UNL 1 -5.345 1.788 -0.842 1.00 0.00 H +HETATM 32 H15 UNL 1 -4.708 1.214 -2.432 1.00 0.00 H +HETATM 33 H16 UNL 1 -4.679 2.931 -2.014 1.00 0.00 H +CONECT 1 2 18 19 20 +CONECT 2 3 3 4 +CONECT 4 5 21 +CONECT 5 6 22 23 +CONECT 6 7 24 25 +CONECT 7 8 8 11 +CONECT 8 9 26 +CONECT 9 10 27 +CONECT 10 11 15 15 +CONECT 11 12 12 +CONECT 12 13 28 +CONECT 13 14 14 16 +CONECT 14 15 29 +CONECT 15 30 +CONECT 16 17 +CONECT 17 31 32 33 +END diff --git a/structures_3d/DRLFMBDRBRZALE-UHFFFAOYSA-N.sdf b/structures_3d/DRLFMBDRBRZALE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..542cded5b5191276ca7111afc9d3af5530948a15 --- /dev/null +++ b/structures_3d/DRLFMBDRBRZALE-UHFFFAOYSA-N.sdf @@ -0,0 +1,72 @@ + + RDKit 3D + + 33 34 0 0 0 0 0 0 0 0999 V2000 + 5.5548 1.5312 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5128 0.4559 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7034 -0.5324 -1.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3647 0.6735 0.3061 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2155 -0.2067 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3062 -0.1526 1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0873 -1.0036 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0545 -2.3144 1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3138 -2.7362 1.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0054 -1.7243 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1532 -0.6233 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6317 0.5582 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9336 0.6085 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7577 -0.5129 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3086 -1.7006 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2715 1.8136 -1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5733 1.9210 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9590 1.7851 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3562 1.1593 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1369 2.4395 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1928 1.6134 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5630 -1.2319 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6775 0.1123 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0062 0.8850 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8691 -0.4728 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6365 -2.9831 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6856 -3.6582 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9944 1.4347 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7701 -0.5024 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9562 -2.5693 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3451 1.7885 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7078 1.2141 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6793 2.9311 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 11 7 1 0 + 15 10 2 0 + 1 18 1 0 + 1 19 1 0 + 1 20 1 0 + 4 21 1 0 + 5 22 1 0 + 5 23 1 0 + 6 24 1 0 + 6 25 1 0 + 8 26 1 0 + 9 27 1 0 + 12 28 1 0 + 14 29 1 0 + 15 30 1 0 + 17 31 1 0 + 17 32 1 0 + 17 33 1 0 +M END diff --git a/structures_3d/DRLFMBDRBRZALE-UHFFFAOYSA-N.xyz b/structures_3d/DRLFMBDRBRZALE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2310e59458496963773d9c21b435498510822a87 --- /dev/null +++ b/structures_3d/DRLFMBDRBRZALE-UHFFFAOYSA-N.xyz @@ -0,0 +1,35 @@ +33 + +C 5.554832 1.531162 -0.265204 +C 4.512759 0.455933 -0.423580 +O 4.703420 -0.532438 -1.123683 +N 3.364683 0.673454 0.306054 +C 2.215529 -0.206734 0.164701 +C 1.306246 -0.152574 1.392266 +C 0.087263 -1.003574 1.237246 +C -0.054507 -2.314387 1.649303 +N -1.313768 -2.736233 1.318137 +C -2.005443 -1.724309 0.695356 +C -1.153220 -0.623290 0.631133 +C -1.631654 0.558244 0.028112 +C -2.933626 0.608488 -0.488841 +C -3.757713 -0.512941 -0.405835 +C -3.308602 -1.700587 0.187665 +O -3.271500 1.813625 -1.045879 +C -4.573347 1.920965 -1.606981 +H 5.959002 1.785076 -1.249010 +H 6.356170 1.159348 0.378392 +H 5.136876 2.439542 0.176837 +H 3.192825 1.613396 0.638045 +H 2.562964 -1.231875 -0.010157 +H 1.677511 0.112313 -0.735755 +H 1.006208 0.884952 1.587094 +H 1.869137 -0.472787 2.278641 +H 0.636470 -2.983099 2.146056 +H -1.685608 -3.658201 1.499320 +H -0.994387 1.434689 -0.039984 +H -4.770092 -0.502401 -0.796855 +H -3.956206 -2.569349 0.247194 +H -5.345139 1.788460 -0.841652 +H -4.707784 1.214071 -2.432424 +H -4.679301 2.931061 -2.014284 diff --git a/structures_3d/DSDAICPXUXPBCC-UHFFFAOYSA-N.pdb b/structures_3d/DSDAICPXUXPBCC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9c14e5d7275b3b01968126d2dedfb6bfcc0033a3 --- /dev/null +++ b/structures_3d/DSDAICPXUXPBCC-UHFFFAOYSA-N.pdb @@ -0,0 +1,309 @@ +HETATM 1 C1 UNL 1 -2.307 -7.641 0.955 1.00 0.00 C +HETATM 2 O1 UNL 1 -1.263 -7.769 0.000 1.00 0.00 O +HETATM 3 C2 UNL 1 -1.002 -6.563 -0.731 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.374 -5.441 0.140 1.00 0.00 C +HETATM 5 O2 UNL 1 -1.390 -4.791 0.938 1.00 0.00 O +HETATM 6 C4 UNL 1 -2.150 -3.820 0.219 1.00 0.00 C +HETATM 7 O3 UNL 1 -3.226 -3.280 1.017 1.00 0.00 O +HETATM 8 C5 UNL 1 -4.545 -3.745 0.633 1.00 0.00 C +HETATM 9 C6 UNL 1 -5.007 -3.151 -0.737 1.00 0.00 C +HETATM 10 C7 UNL 1 -5.736 -4.225 -1.569 1.00 0.00 C +HETATM 11 O4 UNL 1 -4.893 -5.363 -1.764 1.00 0.00 O +HETATM 12 C8 UNL 1 -5.534 -6.358 -2.556 1.00 0.00 C +HETATM 13 O5 UNL 1 -5.867 -2.005 -0.756 1.00 0.00 O +HETATM 14 C9 UNL 1 -6.144 -1.401 0.497 1.00 0.00 C +HETATM 15 C10 UNL 1 -6.629 -2.467 1.487 1.00 0.00 C +HETATM 16 C11 UNL 1 -5.498 -3.450 1.820 1.00 0.00 C +HETATM 17 O6 UNL 1 -6.133 -4.694 2.232 1.00 0.00 O +HETATM 18 C12 UNL 1 -5.312 -5.464 3.104 1.00 0.00 C +HETATM 19 O7 UNL 1 -7.138 -1.794 2.664 1.00 0.00 O +HETATM 20 C13 UNL 1 -7.977 -2.610 3.470 1.00 0.00 C +HETATM 21 O8 UNL 1 -4.997 -0.714 0.956 1.00 0.00 O +HETATM 22 C14 UNL 1 -5.144 0.707 1.175 1.00 0.00 C +HETATM 23 C15 UNL 1 -5.064 1.530 -0.157 1.00 0.00 C +HETATM 24 C16 UNL 1 -6.420 1.671 -0.880 1.00 0.00 C +HETATM 25 O9 UNL 1 -7.447 2.089 0.029 1.00 0.00 O +HETATM 26 C17 UNL 1 -8.673 2.349 -0.646 1.00 0.00 C +HETATM 27 O10 UNL 1 -4.578 2.875 0.033 1.00 0.00 O +HETATM 28 C18 UNL 1 -3.337 3.016 0.733 1.00 0.00 C +HETATM 29 C19 UNL 1 -2.818 1.679 1.318 1.00 0.00 C +HETATM 30 C20 UNL 1 -3.974 1.078 2.135 1.00 0.00 C +HETATM 31 O11 UNL 1 -4.377 2.006 3.156 1.00 0.00 O +HETATM 32 C21 UNL 1 -4.992 1.356 4.266 1.00 0.00 C +HETATM 33 O12 UNL 1 -2.466 0.673 0.341 1.00 0.00 O +HETATM 34 C22 UNL 1 -1.331 0.954 -0.443 1.00 0.00 C +HETATM 35 O13 UNL 1 -2.319 3.648 -0.057 1.00 0.00 O +HETATM 36 C23 UNL 1 -2.676 4.944 -0.586 1.00 0.00 C +HETATM 37 C24 UNL 1 -1.898 5.122 -1.916 1.00 0.00 C +HETATM 38 C25 UNL 1 -2.574 6.134 -2.867 1.00 0.00 C +HETATM 39 O14 UNL 1 -3.929 5.760 -3.116 1.00 0.00 O +HETATM 40 C26 UNL 1 -4.599 6.700 -3.945 1.00 0.00 C +HETATM 41 O15 UNL 1 -0.498 5.448 -1.800 1.00 0.00 O +HETATM 42 C27 UNL 1 -0.069 6.053 -0.584 1.00 0.00 C +HETATM 43 C28 UNL 1 -1.160 6.935 0.043 1.00 0.00 C +HETATM 44 C29 UNL 1 -2.387 6.075 0.431 1.00 0.00 C +HETATM 45 O16 UNL 1 -3.521 6.980 0.481 1.00 0.00 O +HETATM 46 C30 UNL 1 -4.574 6.511 1.316 1.00 0.00 C +HETATM 47 O17 UNL 1 -0.591 7.628 1.179 1.00 0.00 O +HETATM 48 C31 UNL 1 -1.291 8.813 1.535 1.00 0.00 C +HETATM 49 O18 UNL 1 0.352 5.073 0.359 1.00 0.00 O +HETATM 50 C32 UNL 1 1.706 4.602 0.296 1.00 0.00 C +HETATM 51 C33 UNL 1 2.117 3.905 -1.030 1.00 0.00 C +HETATM 52 O19 UNL 1 3.467 3.401 -1.018 1.00 0.00 O +HETATM 53 C34 UNL 1 4.146 3.573 0.223 1.00 0.00 C +HETATM 54 O20 UNL 1 5.420 2.924 0.155 1.00 0.00 O +HETATM 55 C35 UNL 1 5.279 1.485 0.183 1.00 0.00 C +HETATM 56 C36 UNL 1 6.229 0.799 -0.811 1.00 0.00 C +HETATM 57 O21 UNL 1 5.952 -0.611 -0.844 1.00 0.00 O +HETATM 58 C37 UNL 1 5.729 -1.242 0.417 1.00 0.00 C +HETATM 59 O22 UNL 1 6.344 -2.525 0.406 1.00 0.00 O +HETATM 60 C38 UNL 1 5.601 -3.668 -0.058 1.00 0.00 C +HETATM 61 C39 UNL 1 4.962 -4.399 1.153 1.00 0.00 C +HETATM 62 O23 UNL 1 3.540 -4.302 1.171 1.00 0.00 O +HETATM 63 C40 UNL 1 2.825 -4.757 0.013 1.00 0.00 C +HETATM 64 O24 UNL 1 1.640 -3.955 -0.021 1.00 0.00 O +HETATM 65 C41 UNL 1 0.507 -4.487 -0.734 1.00 0.00 C +HETATM 66 C42 UNL 1 -0.272 -3.270 -1.296 1.00 0.00 C +HETATM 67 C43 UNL 1 -1.213 -2.683 -0.230 1.00 0.00 C +HETATM 68 O25 UNL 1 -0.380 -2.098 0.791 1.00 0.00 O +HETATM 69 C44 UNL 1 -1.042 -1.763 2.001 1.00 0.00 C +HETATM 70 O26 UNL 1 -1.003 -3.701 -2.462 1.00 0.00 O +HETATM 71 C45 UNL 1 -1.224 -2.639 -3.387 1.00 0.00 C +HETATM 72 C46 UNL 1 3.681 -4.683 -1.297 1.00 0.00 C +HETATM 73 O27 UNL 1 2.866 -4.692 -2.482 1.00 0.00 O +HETATM 74 C47 UNL 1 3.290 -5.656 -3.439 1.00 0.00 C +HETATM 75 C48 UNL 1 4.616 -3.457 -1.236 1.00 0.00 C +HETATM 76 O28 UNL 1 5.413 -3.388 -2.443 1.00 0.00 O +HETATM 77 C49 UNL 1 4.903 -2.463 -3.401 1.00 0.00 C +HETATM 78 C50 UNL 1 5.400 -5.874 1.307 1.00 0.00 C +HETATM 79 O29 UNL 1 6.820 -5.993 1.284 1.00 0.00 O +HETATM 80 C51 UNL 1 7.246 -7.349 1.257 1.00 0.00 C +HETATM 81 C52 UNL 1 6.264 -0.405 1.620 1.00 0.00 C +HETATM 82 O30 UNL 1 7.677 -0.092 1.599 1.00 0.00 O +HETATM 83 C53 UNL 1 8.536 -1.222 1.533 1.00 0.00 C +HETATM 84 C54 UNL 1 5.539 0.969 1.624 1.00 0.00 C +HETATM 85 O31 UNL 1 4.254 0.880 2.277 1.00 0.00 O +HETATM 86 C55 UNL 1 4.332 1.067 3.684 1.00 0.00 C +HETATM 87 C56 UNL 1 6.047 1.364 -2.232 1.00 0.00 C +HETATM 88 O32 UNL 1 6.880 0.752 -3.221 1.00 0.00 O +HETATM 89 C57 UNL 1 8.252 1.094 -3.112 1.00 0.00 C +HETATM 90 C58 UNL 1 4.231 5.085 0.548 1.00 0.00 C +HETATM 91 O33 UNL 1 4.848 5.889 -0.484 1.00 0.00 O +HETATM 92 C59 UNL 1 6.219 5.605 -0.708 1.00 0.00 C +HETATM 93 C60 UNL 1 2.782 5.647 0.705 1.00 0.00 C +HETATM 94 O34 UNL 1 2.561 6.001 2.084 1.00 0.00 O +HETATM 95 C61 UNL 1 2.968 7.334 2.373 1.00 0.00 C +HETATM 96 C62 UNL 1 1.186 2.716 -1.290 1.00 0.00 C +HETATM 97 O35 UNL 1 1.179 2.236 -2.640 1.00 0.00 O +HETATM 98 C63 UNL 1 2.332 1.488 -2.979 1.00 0.00 C +HETATM 99 H1 UNL 1 -2.593 -8.648 1.289 1.00 0.00 H +HETATM 100 H2 UNL 1 -3.186 -7.148 0.530 1.00 0.00 H +HETATM 101 H3 UNL 1 -1.952 -7.100 1.836 1.00 0.00 H +HETATM 102 H4 UNL 1 -0.292 -6.869 -1.509 1.00 0.00 H +HETATM 103 H5 UNL 1 -1.920 -6.253 -1.238 1.00 0.00 H +HETATM 104 H6 UNL 1 0.277 -5.937 0.867 1.00 0.00 H +HETATM 105 H7 UNL 1 -2.587 -4.303 -0.662 1.00 0.00 H +HETATM 106 H8 UNL 1 -4.442 -4.834 0.542 1.00 0.00 H +HETATM 107 H9 UNL 1 -4.121 -2.851 -1.308 1.00 0.00 H +HETATM 108 H10 UNL 1 -6.014 -3.803 -2.544 1.00 0.00 H +HETATM 109 H11 UNL 1 -6.659 -4.526 -1.062 1.00 0.00 H +HETATM 110 H12 UNL 1 -4.886 -7.240 -2.583 1.00 0.00 H +HETATM 111 H13 UNL 1 -5.677 -5.996 -3.579 1.00 0.00 H +HETATM 112 H14 UNL 1 -6.493 -6.644 -2.114 1.00 0.00 H +HETATM 113 H15 UNL 1 -6.971 -0.702 0.341 1.00 0.00 H +HETATM 114 H16 UNL 1 -7.464 -3.007 1.017 1.00 0.00 H +HETATM 115 H17 UNL 1 -4.941 -3.059 2.686 1.00 0.00 H +HETATM 116 H18 UNL 1 -5.785 -6.439 3.239 1.00 0.00 H +HETATM 117 H19 UNL 1 -5.240 -4.976 4.081 1.00 0.00 H +HETATM 118 H20 UNL 1 -4.314 -5.619 2.685 1.00 0.00 H +HETATM 119 H21 UNL 1 -8.450 -1.971 4.220 1.00 0.00 H +HETATM 120 H22 UNL 1 -8.763 -3.080 2.871 1.00 0.00 H +HETATM 121 H23 UNL 1 -7.394 -3.367 3.998 1.00 0.00 H +HETATM 122 H24 UNL 1 -6.091 0.890 1.694 1.00 0.00 H +HETATM 123 H25 UNL 1 -4.408 1.033 -0.879 1.00 0.00 H +HETATM 124 H26 UNL 1 -6.717 0.722 -1.339 1.00 0.00 H +HETATM 125 H27 UNL 1 -6.328 2.422 -1.676 1.00 0.00 H +HETATM 126 H28 UNL 1 -9.413 2.655 0.100 1.00 0.00 H +HETATM 127 H29 UNL 1 -8.550 3.163 -1.369 1.00 0.00 H +HETATM 128 H30 UNL 1 -9.037 1.446 -1.151 1.00 0.00 H +HETATM 129 H31 UNL 1 -3.535 3.695 1.571 1.00 0.00 H +HETATM 130 H32 UNL 1 -1.946 1.870 1.953 1.00 0.00 H +HETATM 131 H33 UNL 1 -3.598 0.166 2.620 1.00 0.00 H +HETATM 132 H34 UNL 1 -4.260 0.721 4.776 1.00 0.00 H +HETATM 133 H35 UNL 1 -5.327 2.126 4.965 1.00 0.00 H +HETATM 134 H36 UNL 1 -5.855 0.759 3.956 1.00 0.00 H +HETATM 135 H37 UNL 1 -0.472 1.134 0.206 1.00 0.00 H +HETATM 136 H38 UNL 1 -1.530 1.776 -1.130 1.00 0.00 H +HETATM 137 H39 UNL 1 -1.114 0.090 -1.079 1.00 0.00 H +HETATM 138 H40 UNL 1 -3.741 4.917 -0.832 1.00 0.00 H +HETATM 139 H41 UNL 1 -1.916 4.152 -2.432 1.00 0.00 H +HETATM 140 H42 UNL 1 -2.021 6.159 -3.816 1.00 0.00 H +HETATM 141 H43 UNL 1 -2.542 7.147 -2.454 1.00 0.00 H +HETATM 142 H44 UNL 1 -5.630 6.362 -4.083 1.00 0.00 H +HETATM 143 H45 UNL 1 -4.120 6.757 -4.927 1.00 0.00 H +HETATM 144 H46 UNL 1 -4.619 7.688 -3.473 1.00 0.00 H +HETATM 145 H47 UNL 1 0.777 6.701 -0.834 1.00 0.00 H +HETATM 146 H48 UNL 1 -1.461 7.693 -0.693 1.00 0.00 H +HETATM 147 H49 UNL 1 -2.225 5.676 1.440 1.00 0.00 H +HETATM 148 H50 UNL 1 -4.987 5.564 0.954 1.00 0.00 H +HETATM 149 H51 UNL 1 -4.216 6.399 2.346 1.00 0.00 H +HETATM 150 H52 UNL 1 -5.374 7.258 1.314 1.00 0.00 H +HETATM 151 H53 UNL 1 -0.727 9.310 2.330 1.00 0.00 H +HETATM 152 H54 UNL 1 -2.289 8.586 1.917 1.00 0.00 H +HETATM 153 H55 UNL 1 -1.352 9.497 0.680 1.00 0.00 H +HETATM 154 H56 UNL 1 1.707 3.842 1.091 1.00 0.00 H +HETATM 155 H57 UNL 1 2.042 4.602 -1.871 1.00 0.00 H +HETATM 156 H58 UNL 1 3.594 3.072 1.027 1.00 0.00 H +HETATM 157 H59 UNL 1 4.256 1.207 -0.102 1.00 0.00 H +HETATM 158 H60 UNL 1 7.274 0.950 -0.527 1.00 0.00 H +HETATM 159 H61 UNL 1 4.647 -1.360 0.560 1.00 0.00 H +HETATM 160 H62 UNL 1 6.404 -4.312 -0.439 1.00 0.00 H +HETATM 161 H63 UNL 1 5.306 -3.892 2.064 1.00 0.00 H +HETATM 162 H64 UNL 1 2.535 -5.799 0.190 1.00 0.00 H +HETATM 163 H65 UNL 1 0.874 -5.071 -1.579 1.00 0.00 H +HETATM 164 H66 UNL 1 0.465 -2.510 -1.590 1.00 0.00 H +HETATM 165 H67 UNL 1 -1.832 -1.891 -0.655 1.00 0.00 H +HETATM 166 H68 UNL 1 -1.967 -1.220 1.811 1.00 0.00 H +HETATM 167 H69 UNL 1 -1.244 -2.661 2.595 1.00 0.00 H +HETATM 168 H70 UNL 1 -0.377 -1.117 2.583 1.00 0.00 H +HETATM 169 H71 UNL 1 -1.725 -3.052 -4.269 1.00 0.00 H +HETATM 170 H72 UNL 1 -1.865 -1.865 -2.954 1.00 0.00 H +HETATM 171 H73 UNL 1 -0.271 -2.203 -3.707 1.00 0.00 H +HETATM 172 H74 UNL 1 4.325 -5.573 -1.327 1.00 0.00 H +HETATM 173 H75 UNL 1 2.638 -5.583 -4.314 1.00 0.00 H +HETATM 174 H76 UNL 1 3.200 -6.665 -3.021 1.00 0.00 H +HETATM 175 H77 UNL 1 4.322 -5.472 -3.753 1.00 0.00 H +HETATM 176 H78 UNL 1 4.023 -2.541 -1.137 1.00 0.00 H +HETATM 177 H79 UNL 1 4.872 -1.451 -2.992 1.00 0.00 H +HETATM 178 H80 UNL 1 5.572 -2.468 -4.268 1.00 0.00 H +HETATM 179 H81 UNL 1 3.903 -2.753 -3.735 1.00 0.00 H +HETATM 180 H82 UNL 1 4.965 -6.499 0.524 1.00 0.00 H +HETATM 181 H83 UNL 1 5.021 -6.262 2.261 1.00 0.00 H +HETATM 182 H84 UNL 1 6.857 -7.856 0.367 1.00 0.00 H +HETATM 183 H85 UNL 1 8.340 -7.365 1.215 1.00 0.00 H +HETATM 184 H86 UNL 1 6.921 -7.872 2.160 1.00 0.00 H +HETATM 185 H87 UNL 1 6.068 -0.951 2.551 1.00 0.00 H +HETATM 186 H88 UNL 1 8.576 -1.596 0.507 1.00 0.00 H +HETATM 187 H89 UNL 1 8.213 -2.025 2.212 1.00 0.00 H +HETATM 188 H90 UNL 1 9.546 -0.907 1.808 1.00 0.00 H +HETATM 189 H91 UNL 1 6.150 1.714 2.158 1.00 0.00 H +HETATM 190 H92 UNL 1 4.993 0.327 4.146 1.00 0.00 H +HETATM 191 H93 UNL 1 3.328 0.949 4.104 1.00 0.00 H +HETATM 192 H94 UNL 1 4.685 2.080 3.911 1.00 0.00 H +HETATM 193 H95 UNL 1 6.196 2.449 -2.264 1.00 0.00 H +HETATM 194 H96 UNL 1 5.025 1.160 -2.560 1.00 0.00 H +HETATM 195 H97 UNL 1 8.379 2.180 -3.079 1.00 0.00 H +HETATM 196 H98 UNL 1 8.770 0.720 -4.000 1.00 0.00 H +HETATM 197 H99 UNL 1 8.701 0.627 -2.233 1.00 0.00 H +HETATM 198 HA0 UNL 1 4.809 5.228 1.468 1.00 0.00 H +HETATM 199 HA1 UNL 1 6.639 6.421 -1.308 1.00 0.00 H +HETATM 200 HA2 UNL 1 6.336 4.685 -1.284 1.00 0.00 H +HETATM 201 HA3 UNL 1 6.774 5.548 0.235 1.00 0.00 H +HETATM 202 HA4 UNL 1 2.659 6.546 0.090 1.00 0.00 H +HETATM 203 HA5 UNL 1 2.824 7.517 3.442 1.00 0.00 H +HETATM 204 HA6 UNL 1 4.026 7.479 2.132 1.00 0.00 H +HETATM 205 HA7 UNL 1 2.355 8.049 1.813 1.00 0.00 H +HETATM 206 HA8 UNL 1 1.437 1.889 -0.615 1.00 0.00 H +HETATM 207 HA9 UNL 1 0.163 3.025 -1.091 1.00 0.00 H +HETATM 208 HB0 UNL 1 3.144 2.168 -3.244 1.00 0.00 H +HETATM 209 HB1 UNL 1 2.637 0.813 -2.171 1.00 0.00 H +HETATM 210 HB2 UNL 1 2.098 0.884 -3.861 1.00 0.00 H +CONECT 1 2 99 100 101 +CONECT 2 3 +CONECT 3 4 102 103 +CONECT 4 5 65 104 +CONECT 5 6 +CONECT 6 7 67 105 +CONECT 7 8 +CONECT 8 9 16 106 +CONECT 9 10 13 107 +CONECT 10 11 108 109 +CONECT 11 12 +CONECT 12 110 111 112 +CONECT 13 14 +CONECT 14 15 21 113 +CONECT 15 16 19 114 +CONECT 16 17 115 +CONECT 17 18 +CONECT 18 116 117 118 +CONECT 19 20 +CONECT 20 119 120 121 +CONECT 21 22 +CONECT 22 23 30 122 +CONECT 23 24 27 123 +CONECT 24 25 124 125 +CONECT 25 26 +CONECT 26 126 127 128 +CONECT 27 28 +CONECT 28 29 35 129 +CONECT 29 30 33 130 +CONECT 30 31 131 +CONECT 31 32 +CONECT 32 132 133 134 +CONECT 33 34 +CONECT 34 135 136 137 +CONECT 35 36 +CONECT 36 37 44 138 +CONECT 37 38 41 139 +CONECT 38 39 140 141 +CONECT 39 40 +CONECT 40 142 143 144 +CONECT 41 42 +CONECT 42 43 49 145 +CONECT 43 44 47 146 +CONECT 44 45 147 +CONECT 45 46 +CONECT 46 148 149 150 +CONECT 47 48 +CONECT 48 151 152 153 +CONECT 49 50 +CONECT 50 51 93 154 +CONECT 51 52 96 155 +CONECT 52 53 +CONECT 53 54 90 156 +CONECT 54 55 +CONECT 55 56 84 157 +CONECT 56 57 87 158 +CONECT 57 58 +CONECT 58 59 81 159 +CONECT 59 60 +CONECT 60 61 75 160 +CONECT 61 62 78 161 +CONECT 62 63 +CONECT 63 64 72 162 +CONECT 64 65 +CONECT 65 66 163 +CONECT 66 67 70 164 +CONECT 67 68 165 +CONECT 68 69 +CONECT 69 166 167 168 +CONECT 70 71 +CONECT 71 169 170 171 +CONECT 72 73 75 172 +CONECT 73 74 +CONECT 74 173 174 175 +CONECT 75 76 176 +CONECT 76 77 +CONECT 77 177 178 179 +CONECT 78 79 180 181 +CONECT 79 80 +CONECT 80 182 183 184 +CONECT 81 82 84 185 +CONECT 82 83 +CONECT 83 186 187 188 +CONECT 84 85 189 +CONECT 85 86 +CONECT 86 190 191 192 +CONECT 87 88 193 194 +CONECT 88 89 +CONECT 89 195 196 197 +CONECT 90 91 93 198 +CONECT 91 92 +CONECT 92 199 200 201 +CONECT 93 94 202 +CONECT 94 95 +CONECT 95 203 204 205 +CONECT 96 97 206 207 +CONECT 97 98 +CONECT 98 208 209 210 +END diff --git a/structures_3d/DSDAICPXUXPBCC-UHFFFAOYSA-N.sdf b/structures_3d/DSDAICPXUXPBCC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5b50592edd29a61d6daa4e183f53279cac8bed76 --- /dev/null +++ b/structures_3d/DSDAICPXUXPBCC-UHFFFAOYSA-N.sdf @@ -0,0 +1,432 @@ + + RDKit 3D + +210217 0 0 0 0 0 0 0 0999 V2000 + -2.3065 -7.6412 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2628 -7.7692 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0023 -6.5631 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3737 -5.4412 0.1399 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3903 -4.7913 0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1497 -3.8200 0.2188 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2256 -3.2803 1.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5452 -3.7455 0.6329 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.0066 -3.1509 -0.7370 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.7359 -4.2254 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8931 -5.3630 -1.7639 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5340 -6.3581 -2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8674 -2.0048 -0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1442 -1.4013 0.4974 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.6290 -2.4670 1.4873 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.4983 -3.4503 1.8197 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.1333 -4.6937 2.2319 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3121 -5.4641 3.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1375 -1.7939 2.6645 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9772 -2.6103 3.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9971 -0.7142 0.9564 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1445 0.7074 1.1752 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.0639 1.5295 -0.1573 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.4195 1.6714 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4473 2.0889 0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6726 2.3487 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5778 2.8751 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3370 3.0161 0.7328 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8181 1.6791 1.3181 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.9737 1.0778 2.1345 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3772 2.0060 3.1558 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9920 1.3558 4.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4661 0.6727 0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3310 0.9542 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3189 3.6482 -0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6765 4.9442 -0.5859 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8978 5.1223 -1.9161 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5735 6.1340 -2.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9292 5.7604 -3.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5994 6.6999 -3.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4980 5.4483 -1.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0690 6.0530 -0.5842 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1603 6.9348 0.0431 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3874 6.0750 0.4309 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.5209 6.9801 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5740 6.5112 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5910 7.6277 1.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2908 8.8128 1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3524 5.0731 0.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7059 4.6017 0.2959 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1172 3.9048 -1.0297 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4667 3.4012 -1.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1461 3.5729 0.2230 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4202 2.9236 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2790 1.4850 0.1832 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.2293 0.7995 -0.8111 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.9520 -0.6114 -0.8436 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7287 -1.2420 0.4171 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.3442 -2.5251 0.4056 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6014 -3.6681 -0.0576 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9624 -4.3994 1.1527 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5399 -4.3019 1.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8253 -4.7566 0.0128 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6402 -3.9554 -0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5066 -4.4865 -0.7337 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2718 -3.2701 -1.2958 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2132 -2.6834 -0.2301 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3802 -2.0978 0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0418 -1.7634 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0029 -3.7010 -2.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2239 -2.6392 -3.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6807 -4.6832 -1.2965 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8662 -4.6916 -2.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2903 -5.6563 -3.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6157 -3.4569 -1.2360 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.4132 -3.3879 -2.4427 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9034 -2.4634 -3.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4003 -5.8737 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8195 -5.9933 1.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2464 -7.3487 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2638 -0.4049 1.6196 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.6769 -0.0925 1.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5361 -1.2221 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5391 0.9691 1.6242 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.2540 0.8804 2.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3324 1.0673 3.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0467 1.3642 -2.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8800 0.7516 -3.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2517 1.0936 -3.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2306 5.0850 0.5479 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8483 5.8885 -0.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2195 5.6050 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7816 5.6471 0.7052 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5611 6.0015 2.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9681 7.3338 2.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1858 2.7156 -1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1793 2.2356 -2.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3324 1.4875 -2.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5933 -8.6475 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1863 -7.1483 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9520 -7.0999 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2921 -6.8693 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9199 -6.2526 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2770 -5.9369 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5873 -4.3025 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4417 -4.8342 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1209 -2.8515 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0138 -3.8029 -2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6593 -4.5259 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8861 -7.2397 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6774 -5.9963 -3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4934 -6.6444 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9709 -0.7018 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4644 -3.0068 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9405 -3.0594 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7852 -6.4389 3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2401 -4.9756 4.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3136 -5.6192 2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4496 -1.9708 4.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7634 -3.0796 2.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3935 -3.3675 3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0908 0.8899 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4077 1.0332 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7172 0.7221 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3284 2.4217 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4129 2.6546 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5505 3.1635 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0365 1.4463 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5348 3.6950 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9464 1.8698 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5983 0.1665 2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2599 0.7207 4.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3271 2.1260 4.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8554 0.7589 3.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4717 1.1336 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5298 1.7758 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1139 0.0904 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7407 4.9170 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9164 4.1522 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0213 6.1591 -3.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5417 7.1471 -2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6304 6.3620 -4.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1201 6.7566 -4.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6189 7.6875 -3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7769 6.7009 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4609 7.6927 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2249 5.6757 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9867 5.5643 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2159 6.3993 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3745 7.2585 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7267 9.3099 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2894 8.5859 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3520 9.4974 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7067 3.8419 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0421 4.6021 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5941 3.0725 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2559 1.2072 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2739 0.9505 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6468 -1.3603 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4037 -4.3122 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3055 -3.8919 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5349 -5.7987 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8739 -5.0706 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4654 -2.5096 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8320 -1.8913 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9668 -1.2201 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2439 -2.6609 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3769 -1.1166 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7252 -3.0516 -4.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8649 -1.8649 -2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2707 -2.2027 -3.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3248 -5.5725 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6380 -5.5834 -4.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1996 -6.6651 -3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3223 -5.4722 -3.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0227 -2.5410 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8724 -1.4510 -2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5723 -2.4682 -4.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9033 -2.7529 -3.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9654 -6.4992 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0210 -6.2623 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8572 -7.8560 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3403 -7.3653 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9205 -7.8719 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0679 -0.9510 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5758 -1.5961 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2131 -2.0250 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5464 -0.9070 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1500 1.7137 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9927 0.3270 4.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3276 0.9493 4.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6849 2.0798 3.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1960 2.4493 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0255 1.1598 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3791 2.1805 -3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7700 0.7199 -4.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7013 0.6268 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8091 5.2283 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6388 6.4210 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3365 4.6848 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7737 5.5478 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6592 6.5462 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8244 7.5167 3.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0259 7.4787 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3547 8.0487 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4371 1.8889 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1633 3.0250 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1444 2.1684 -3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6371 0.8130 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0982 0.8839 -3.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 9 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 15 19 1 0 + 19 20 1 0 + 14 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 23 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 29 33 1 0 + 33 34 1 0 + 28 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 37 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 43 47 1 0 + 47 48 1 0 + 42 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 66 70 1 0 + 70 71 1 0 + 63 72 1 0 + 72 73 1 0 + 73 74 1 0 + 72 75 1 0 + 75 76 1 0 + 76 77 1 0 + 61 78 1 0 + 78 79 1 0 + 79 80 1 0 + 58 81 1 0 + 81 82 1 0 + 82 83 1 0 + 81 84 1 0 + 84 85 1 0 + 85 86 1 0 + 56 87 1 0 + 87 88 1 0 + 88 89 1 0 + 53 90 1 0 + 90 91 1 0 + 91 92 1 0 + 90 93 1 0 + 93 94 1 0 + 94 95 1 0 + 51 96 1 0 + 96 97 1 0 + 97 98 1 0 + 65 4 1 0 + 67 6 1 0 + 16 8 1 0 + 30 22 1 0 + 44 36 1 0 + 93 50 1 0 + 84 55 1 0 + 75 60 1 0 + 1 99 1 0 + 1100 1 0 + 1101 1 0 + 3102 1 0 + 3103 1 0 + 4104 1 1 + 6105 1 6 + 8106 1 6 + 9107 1 6 + 10108 1 0 + 10109 1 0 + 12110 1 0 + 12111 1 0 + 12112 1 0 + 14113 1 6 + 15114 1 6 + 16115 1 1 + 18116 1 0 + 18117 1 0 + 18118 1 0 + 20119 1 0 + 20120 1 0 + 20121 1 0 + 22122 1 1 + 23123 1 6 + 24124 1 0 + 24125 1 0 + 26126 1 0 + 26127 1 0 + 26128 1 0 + 28129 1 1 + 29130 1 1 + 30131 1 1 + 32132 1 0 + 32133 1 0 + 32134 1 0 + 34135 1 0 + 34136 1 0 + 34137 1 0 + 36138 1 6 + 37139 1 6 + 38140 1 0 + 38141 1 0 + 40142 1 0 + 40143 1 0 + 40144 1 0 + 42145 1 6 + 43146 1 6 + 44147 1 1 + 46148 1 0 + 46149 1 0 + 46150 1 0 + 48151 1 0 + 48152 1 0 + 48153 1 0 + 50154 1 1 + 51155 1 6 + 53156 1 1 + 55157 1 6 + 56158 1 1 + 58159 1 1 + 60160 1 6 + 61161 1 1 + 63162 1 1 + 65163 1 6 + 66164 1 6 + 67165 1 6 + 69166 1 0 + 69167 1 0 + 69168 1 0 + 71169 1 0 + 71170 1 0 + 71171 1 0 + 72172 1 6 + 74173 1 0 + 74174 1 0 + 74175 1 0 + 75176 1 1 + 77177 1 0 + 77178 1 0 + 77179 1 0 + 78180 1 0 + 78181 1 0 + 80182 1 0 + 80183 1 0 + 80184 1 0 + 81185 1 1 + 83186 1 0 + 83187 1 0 + 83188 1 0 + 84189 1 1 + 86190 1 0 + 86191 1 0 + 86192 1 0 + 87193 1 0 + 87194 1 0 + 89195 1 0 + 89196 1 0 + 89197 1 0 + 90198 1 1 + 92199 1 0 + 92200 1 0 + 92201 1 0 + 93202 1 6 + 95203 1 0 + 95204 1 0 + 95205 1 0 + 96206 1 0 + 96207 1 0 + 98208 1 0 + 98209 1 0 + 98210 1 0 +M END diff --git a/structures_3d/DSDAICPXUXPBCC-UHFFFAOYSA-N.xyz b/structures_3d/DSDAICPXUXPBCC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..48e96e1d2ee03e85c8c061a25106c9611a24fd7a --- /dev/null +++ b/structures_3d/DSDAICPXUXPBCC-UHFFFAOYSA-N.xyz @@ -0,0 +1,212 @@ +210 + +C -2.306539 -7.641171 0.954849 +O -1.262796 -7.769246 0.000327 +C -1.002264 -6.563123 -0.731280 +C -0.373740 -5.441215 0.139944 +O -1.390302 -4.791319 0.937599 +C -2.149687 -3.819988 0.218763 +O -3.225646 -3.280345 1.017205 +C -4.545232 -3.745456 0.632853 +C -5.006552 -3.150853 -0.736984 +C -5.735910 -4.225364 -1.569414 +O -4.893087 -5.363007 -1.763896 +C -5.534041 -6.358124 -2.555997 +O -5.867404 -2.004829 -0.755925 +C -6.144173 -1.401326 0.497409 +C -6.629014 -2.467006 1.487304 +C -5.498288 -3.450315 1.819697 +O -6.133342 -4.693699 2.231887 +C -5.312123 -5.464146 3.103844 +O -7.137502 -1.793929 2.664488 +C -7.977187 -2.610346 3.470409 +O -4.997139 -0.714240 0.956450 +C -5.144483 0.707430 1.175232 +C -5.063893 1.529536 -0.157312 +C -6.419516 1.671373 -0.879867 +O -7.447285 2.088947 0.028769 +C -8.672644 2.348682 -0.646258 +O -4.577831 2.875127 0.033366 +C -3.337018 3.016103 0.732805 +C -2.818145 1.679098 1.318116 +C -3.973690 1.077820 2.134503 +O -4.377245 2.005998 3.155822 +C -4.991974 1.355840 4.265503 +O -2.466110 0.672738 0.341346 +C -1.330997 0.954172 -0.442604 +O -2.318865 3.648192 -0.057186 +C -2.676456 4.944247 -0.585916 +C -1.897775 5.122294 -1.916064 +C -2.573533 6.134023 -2.867452 +O -3.929232 5.760400 -3.116013 +C -4.599444 6.699936 -3.945042 +O -0.497969 5.448264 -1.800464 +C -0.068955 6.052995 -0.584210 +C -1.160253 6.934817 0.043128 +C -2.387448 6.074951 0.430886 +O -3.520877 6.980093 0.480537 +C -4.574038 6.511151 1.316316 +O -0.591019 7.627742 1.178629 +C -1.290784 8.812755 1.534583 +O 0.352396 5.073053 0.359311 +C 1.705933 4.601696 0.295919 +C 2.117186 3.904757 -1.029686 +O 3.466685 3.401249 -1.018202 +C 4.146146 3.572873 0.223037 +O 5.420197 2.923552 0.155022 +C 5.279049 1.485002 0.183248 +C 6.229340 0.799494 -0.811137 +O 5.951956 -0.611395 -0.843641 +C 5.728665 -1.241974 0.417100 +O 6.344237 -2.525092 0.405627 +C 5.601412 -3.668053 -0.057590 +C 4.962392 -4.399409 1.152688 +O 3.539868 -4.301886 1.170740 +C 2.825253 -4.756567 0.012778 +O 1.640207 -3.955439 -0.020540 +C 0.506644 -4.486509 -0.733744 +C -0.271790 -3.270104 -1.295790 +C -1.213249 -2.683434 -0.230077 +O -0.380210 -2.097807 0.790516 +C -1.041840 -1.763367 2.000766 +O -1.002940 -3.700964 -2.461520 +C -1.223903 -2.639210 -3.386983 +C 3.680734 -4.683175 -1.296526 +O 2.866192 -4.691564 -2.481659 +C 3.290306 -5.656299 -3.438665 +C 4.615673 -3.456889 -1.236047 +O 5.413169 -3.387949 -2.442705 +C 4.903374 -2.463431 -3.400621 +C 5.400318 -5.873674 1.307346 +O 6.819519 -5.993257 1.284305 +C 7.246441 -7.348653 1.256767 +C 6.263792 -0.404864 1.619596 +O 7.676898 -0.092472 1.598894 +C 8.536106 -1.222062 1.533283 +C 5.539137 0.969146 1.624207 +O 4.254017 0.880370 2.276735 +C 4.332432 1.067256 3.684076 +C 6.046700 1.364244 -2.232129 +O 6.880016 0.751596 -3.220872 +C 8.251689 1.093602 -3.111820 +C 4.230647 5.084965 0.547884 +O 4.848330 5.888504 -0.483519 +C 6.219488 5.605033 -0.707931 +C 2.781626 5.647114 0.705163 +O 2.561055 6.001483 2.084204 +C 2.968118 7.333808 2.372689 +C 1.185808 2.715572 -1.289676 +O 1.179341 2.235607 -2.639524 +C 2.332372 1.487532 -2.978977 +H -2.593306 -8.647535 1.289120 +H -3.186285 -7.148309 0.529618 +H -1.951964 -7.099915 1.835667 +H -0.292102 -6.869295 -1.508582 +H -1.919855 -6.252572 -1.237570 +H 0.277004 -5.936890 0.866577 +H -2.587284 -4.302508 -0.662322 +H -4.441726 -4.834182 0.541880 +H -4.120935 -2.851467 -1.308432 +H -6.013795 -3.802910 -2.544088 +H -6.659321 -4.525945 -1.061616 +H -4.886138 -7.239686 -2.582742 +H -5.677426 -5.996325 -3.579302 +H -6.493410 -6.644432 -2.114490 +H -6.970936 -0.701845 0.341064 +H -7.464370 -3.006804 1.016813 +H -4.940501 -3.059396 2.685703 +H -5.785217 -6.438865 3.238556 +H -5.240126 -4.975632 4.080696 +H -4.313603 -5.619204 2.684509 +H -8.449620 -1.970779 4.219995 +H -8.763383 -3.079610 2.871468 +H -7.393542 -3.367499 3.998292 +H -6.090806 0.889933 1.693719 +H -4.407659 1.033182 -0.878714 +H -6.717245 0.722097 -1.339478 +H -6.328431 2.421662 -1.676123 +H -9.412851 2.654563 0.099811 +H -8.550485 3.163467 -1.369359 +H -9.036545 1.446286 -1.150930 +H -3.534834 3.695026 1.570577 +H -1.946439 1.869849 1.952883 +H -3.598268 0.166463 2.620263 +H -4.259887 0.720721 4.776432 +H -5.327111 2.126035 4.965190 +H -5.855377 0.758858 3.956488 +H -0.471695 1.133588 0.205896 +H -1.529845 1.775757 -1.129666 +H -1.113925 0.090382 -1.078911 +H -3.740663 4.916979 -0.831991 +H -1.916366 4.152209 -2.431732 +H -2.021346 6.159055 -3.815872 +H -2.541733 7.147117 -2.453717 +H -5.630438 6.361959 -4.082917 +H -4.120072 6.756601 -4.926536 +H -4.618854 7.687537 -3.473358 +H 0.776934 6.700925 -0.833727 +H -1.460854 7.692683 -0.693041 +H -2.224944 5.675661 1.440055 +H -4.986651 5.564341 0.954181 +H -4.215939 6.399289 2.346269 +H -5.374500 7.258462 1.313504 +H -0.726698 9.309882 2.330325 +H -2.289362 8.585895 1.917421 +H -1.351998 9.497439 0.679907 +H 1.706668 3.841940 1.091378 +H 2.042056 4.602110 -1.871105 +H 3.594101 3.072490 1.027317 +H 4.255911 1.207162 -0.101911 +H 7.273904 0.950497 -0.526900 +H 4.646839 -1.360322 0.560276 +H 6.403703 -4.312162 -0.439414 +H 5.305518 -3.891917 2.064145 +H 2.534945 -5.798673 0.189583 +H 0.873929 -5.070617 -1.578919 +H 0.465434 -2.509573 -1.590282 +H -1.832049 -1.891296 -0.655245 +H -1.966806 -1.220109 1.811106 +H -1.243891 -2.660865 2.594926 +H -0.376852 -1.116624 2.582858 +H -1.725236 -3.051626 -4.268732 +H -1.864856 -1.864936 -2.953549 +H -0.270656 -2.202700 -3.706765 +H 4.324813 -5.572522 -1.327290 +H 2.637982 -5.583434 -4.314464 +H 3.199561 -6.665107 -3.020796 +H 4.322343 -5.472172 -3.753272 +H 4.022747 -2.541039 -1.137158 +H 4.872378 -1.451002 -2.991799 +H 5.572261 -2.468199 -4.268073 +H 3.903285 -2.752933 -3.734758 +H 4.965382 -6.499244 0.524040 +H 5.020951 -6.262286 2.261182 +H 6.857189 -7.855987 0.366822 +H 8.340323 -7.365292 1.214812 +H 6.920507 -7.871909 2.160146 +H 6.067871 -0.950996 2.551364 +H 8.575786 -1.596102 0.506782 +H 8.213109 -2.025046 2.211648 +H 9.546408 -0.907014 1.808202 +H 6.149985 1.713668 2.157510 +H 4.992696 0.327020 4.145921 +H 3.327630 0.949295 4.103622 +H 4.684945 2.079793 3.910948 +H 6.196032 2.449258 -2.264456 +H 5.025490 1.159782 -2.559549 +H 8.379124 2.180475 -3.078738 +H 8.770012 0.719922 -4.000411 +H 8.701310 0.626830 -2.232664 +H 4.809129 5.228326 1.467792 +H 6.638755 6.421024 -1.307752 +H 6.336459 4.684810 -1.284448 +H 6.773717 5.547775 0.235081 +H 2.659239 6.546181 0.089711 +H 2.824392 7.516651 3.441590 +H 4.025887 7.478735 2.132204 +H 2.354720 8.048675 1.813219 +H 1.437097 1.888892 -0.614525 +H 0.163342 3.025022 -1.091261 +H 3.144393 2.168444 -3.243736 +H 2.637148 0.813015 -2.170742 +H 2.098179 0.883928 -3.860646 diff --git a/structures_3d/DSSYKIVIOFKYAU-OIBJUYFYSA-N.pdb b/structures_3d/DSSYKIVIOFKYAU-OIBJUYFYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a783fb2b49b9b37197759a852492554bd3b8cf63 --- /dev/null +++ b/structures_3d/DSSYKIVIOFKYAU-OIBJUYFYSA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 1.630 -1.163 -0.499 1.00 0.00 C +HETATM 2 C2 UNL 1 0.736 -0.146 0.237 1.00 0.00 C +HETATM 3 C3 UNL 1 0.624 1.227 -0.483 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.088 0.867 -1.812 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.079 -0.242 -1.393 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.791 -0.408 0.117 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.331 0.892 0.722 1.00 0.00 C +HETATM 8 O1 UNL 1 -2.364 1.013 1.362 1.00 0.00 O +HETATM 9 C8 UNL 1 -0.387 2.026 0.376 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.342 -1.669 0.739 1.00 0.00 C +HETATM 11 C10 UNL 1 1.263 -0.064 1.684 1.00 0.00 C +HETATM 12 H1 UNL 1 2.667 -0.810 -0.523 1.00 0.00 H +HETATM 13 H2 UNL 1 1.619 -2.131 0.014 1.00 0.00 H +HETATM 14 H3 UNL 1 1.335 -1.357 -1.533 1.00 0.00 H +HETATM 15 H4 UNL 1 1.568 1.757 -0.633 1.00 0.00 H +HETATM 16 H5 UNL 1 0.622 0.492 -2.557 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.605 1.725 -2.256 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.892 -1.163 -1.955 1.00 0.00 H +HETATM 19 H8 UNL 1 -2.113 0.065 -1.588 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.899 2.808 -0.189 1.00 0.00 H +HETATM 21 H10 UNL 1 0.068 2.434 1.281 1.00 0.00 H +HETATM 22 H11 UNL 1 -2.425 -1.737 0.590 1.00 0.00 H +HETATM 23 H12 UNL 1 -1.164 -1.692 1.819 1.00 0.00 H +HETATM 24 H13 UNL 1 -0.887 -2.562 0.299 1.00 0.00 H +HETATM 25 H14 UNL 1 0.642 0.538 2.352 1.00 0.00 H +HETATM 26 H15 UNL 1 1.320 -1.062 2.133 1.00 0.00 H +HETATM 27 H16 UNL 1 2.271 0.365 1.699 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 6 11 +CONECT 3 4 9 15 +CONECT 4 5 16 17 +CONECT 5 6 18 19 +CONECT 6 7 10 +CONECT 7 8 8 9 +CONECT 9 20 21 +CONECT 10 22 23 24 +CONECT 11 25 26 27 +END diff --git a/structures_3d/DSSYKIVIOFKYAU-OIBJUYFYSA-N.sdf b/structures_3d/DSSYKIVIOFKYAU-OIBJUYFYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..51f9bee2e44e0b5b38bab684ff2c98d40cfda8c2 --- /dev/null +++ b/structures_3d/DSSYKIVIOFKYAU-OIBJUYFYSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 27 28 0 0 0 0 0 0 0 0999 V2000 + 1.6296 -1.1630 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7357 -0.1460 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6242 1.2270 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0879 0.8668 -1.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0787 -0.2423 -1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7909 -0.4082 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3309 0.8919 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3640 1.0132 1.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3866 2.0261 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3416 -1.6689 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2634 -0.0643 1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6670 -0.8100 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6191 -2.1312 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3349 -1.3570 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5680 1.7568 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6216 0.4918 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6046 1.7245 -2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8919 -1.1634 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1128 0.0647 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8988 2.8079 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0681 2.4339 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4249 -1.7366 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1637 -1.6923 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8871 -2.5622 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6419 0.5383 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3197 -1.0625 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2714 0.3653 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 2 11 1 0 + 6 2 1 0 + 9 3 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 9 20 1 0 + 9 21 1 0 + 10 22 1 0 + 10 23 1 0 + 10 24 1 0 + 11 25 1 0 + 11 26 1 0 + 11 27 1 0 +M END diff --git a/structures_3d/DSSYKIVIOFKYAU-OIBJUYFYSA-N.xyz b/structures_3d/DSSYKIVIOFKYAU-OIBJUYFYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5dc940e5226c42fdf911eb90422216076312bca3 --- /dev/null +++ b/structures_3d/DSSYKIVIOFKYAU-OIBJUYFYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C 1.629557 -1.163034 -0.499488 +C 0.735729 -0.146040 0.236594 +C 0.624166 1.226977 -0.483165 +C -0.087949 0.866818 -1.812019 +C -1.078702 -0.242331 -1.392844 +C -0.790950 -0.408238 0.117169 +C -1.330937 0.891875 0.721805 +O -2.364006 1.013150 1.361510 +C -0.386600 2.026134 0.376089 +C -1.341644 -1.668897 0.738886 +C 1.263362 -0.064339 1.683635 +H 2.666976 -0.810044 -0.523398 +H 1.619150 -2.131201 0.014100 +H 1.334911 -1.356976 -1.533181 +H 1.567970 1.756799 -0.633284 +H 0.621647 0.491803 -2.556973 +H -0.604611 1.724544 -2.255559 +H -0.891866 -1.163422 -1.955165 +H -2.112796 0.064658 -1.588221 +H -0.898776 2.807888 -0.189334 +H 0.068068 2.433869 1.281444 +H -2.424949 -1.736649 0.589852 +H -1.163731 -1.692278 1.819100 +H -0.887057 -2.562150 0.299217 +H 0.641947 0.538283 2.351513 +H 1.319703 -1.062494 2.133179 +H 2.271387 0.365297 1.698539 diff --git a/structures_3d/DSSYKIVIOFKYAU-UHFFFAOYSA-N.pdb b/structures_3d/DSSYKIVIOFKYAU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a783fb2b49b9b37197759a852492554bd3b8cf63 --- /dev/null +++ b/structures_3d/DSSYKIVIOFKYAU-UHFFFAOYSA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 1.630 -1.163 -0.499 1.00 0.00 C +HETATM 2 C2 UNL 1 0.736 -0.146 0.237 1.00 0.00 C +HETATM 3 C3 UNL 1 0.624 1.227 -0.483 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.088 0.867 -1.812 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.079 -0.242 -1.393 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.791 -0.408 0.117 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.331 0.892 0.722 1.00 0.00 C +HETATM 8 O1 UNL 1 -2.364 1.013 1.362 1.00 0.00 O +HETATM 9 C8 UNL 1 -0.387 2.026 0.376 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.342 -1.669 0.739 1.00 0.00 C +HETATM 11 C10 UNL 1 1.263 -0.064 1.684 1.00 0.00 C +HETATM 12 H1 UNL 1 2.667 -0.810 -0.523 1.00 0.00 H +HETATM 13 H2 UNL 1 1.619 -2.131 0.014 1.00 0.00 H +HETATM 14 H3 UNL 1 1.335 -1.357 -1.533 1.00 0.00 H +HETATM 15 H4 UNL 1 1.568 1.757 -0.633 1.00 0.00 H +HETATM 16 H5 UNL 1 0.622 0.492 -2.557 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.605 1.725 -2.256 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.892 -1.163 -1.955 1.00 0.00 H +HETATM 19 H8 UNL 1 -2.113 0.065 -1.588 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.899 2.808 -0.189 1.00 0.00 H +HETATM 21 H10 UNL 1 0.068 2.434 1.281 1.00 0.00 H +HETATM 22 H11 UNL 1 -2.425 -1.737 0.590 1.00 0.00 H +HETATM 23 H12 UNL 1 -1.164 -1.692 1.819 1.00 0.00 H +HETATM 24 H13 UNL 1 -0.887 -2.562 0.299 1.00 0.00 H +HETATM 25 H14 UNL 1 0.642 0.538 2.352 1.00 0.00 H +HETATM 26 H15 UNL 1 1.320 -1.062 2.133 1.00 0.00 H +HETATM 27 H16 UNL 1 2.271 0.365 1.699 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 6 11 +CONECT 3 4 9 15 +CONECT 4 5 16 17 +CONECT 5 6 18 19 +CONECT 6 7 10 +CONECT 7 8 8 9 +CONECT 9 20 21 +CONECT 10 22 23 24 +CONECT 11 25 26 27 +END diff --git a/structures_3d/DSSYKIVIOFKYAU-UHFFFAOYSA-N.sdf b/structures_3d/DSSYKIVIOFKYAU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..51f9bee2e44e0b5b38bab684ff2c98d40cfda8c2 --- /dev/null +++ b/structures_3d/DSSYKIVIOFKYAU-UHFFFAOYSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 27 28 0 0 0 0 0 0 0 0999 V2000 + 1.6296 -1.1630 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7357 -0.1460 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6242 1.2270 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0879 0.8668 -1.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0787 -0.2423 -1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7909 -0.4082 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3309 0.8919 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3640 1.0132 1.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3866 2.0261 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3416 -1.6689 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2634 -0.0643 1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6670 -0.8100 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6191 -2.1312 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3349 -1.3570 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5680 1.7568 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6216 0.4918 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6046 1.7245 -2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8919 -1.1634 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1128 0.0647 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8988 2.8079 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0681 2.4339 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4249 -1.7366 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1637 -1.6923 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8871 -2.5622 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6419 0.5383 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3197 -1.0625 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2714 0.3653 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 2 11 1 0 + 6 2 1 0 + 9 3 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 9 20 1 0 + 9 21 1 0 + 10 22 1 0 + 10 23 1 0 + 10 24 1 0 + 11 25 1 0 + 11 26 1 0 + 11 27 1 0 +M END diff --git a/structures_3d/DSSYKIVIOFKYAU-UHFFFAOYSA-N.xyz b/structures_3d/DSSYKIVIOFKYAU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5dc940e5226c42fdf911eb90422216076312bca3 --- /dev/null +++ b/structures_3d/DSSYKIVIOFKYAU-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C 1.629557 -1.163034 -0.499488 +C 0.735729 -0.146040 0.236594 +C 0.624166 1.226977 -0.483165 +C -0.087949 0.866818 -1.812019 +C -1.078702 -0.242331 -1.392844 +C -0.790950 -0.408238 0.117169 +C -1.330937 0.891875 0.721805 +O -2.364006 1.013150 1.361510 +C -0.386600 2.026134 0.376089 +C -1.341644 -1.668897 0.738886 +C 1.263362 -0.064339 1.683635 +H 2.666976 -0.810044 -0.523398 +H 1.619150 -2.131201 0.014100 +H 1.334911 -1.356976 -1.533181 +H 1.567970 1.756799 -0.633284 +H 0.621647 0.491803 -2.556973 +H -0.604611 1.724544 -2.255559 +H -0.891866 -1.163422 -1.955165 +H -2.112796 0.064658 -1.588221 +H -0.898776 2.807888 -0.189334 +H 0.068068 2.433869 1.281444 +H -2.424949 -1.736649 0.589852 +H -1.163731 -1.692278 1.819100 +H -0.887057 -2.562150 0.299217 +H 0.641947 0.538283 2.351513 +H 1.319703 -1.062494 2.133179 +H 2.271387 0.365297 1.698539 diff --git a/structures_3d/DTERQYGMUDWYAZ-ZETCQYMHSA-N.pdb b/structures_3d/DTERQYGMUDWYAZ-ZETCQYMHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b1ae253e9f2d3d6876d3cc88553ccd750fb79814 --- /dev/null +++ b/structures_3d/DTERQYGMUDWYAZ-ZETCQYMHSA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 4.900 0.230 0.026 1.00 0.00 C +HETATM 2 C2 UNL 1 3.806 -0.514 -0.693 1.00 0.00 C +HETATM 3 O1 UNL 1 3.983 -1.029 -1.791 1.00 0.00 O +HETATM 4 N1 UNL 1 2.616 -0.565 -0.001 1.00 0.00 N +HETATM 5 C3 UNL 1 1.507 -1.359 -0.493 1.00 0.00 C +HETATM 6 C4 UNL 1 0.179 -0.943 0.135 1.00 0.00 C +HETATM 7 C5 UNL 1 -0.278 0.440 -0.337 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.518 0.988 0.384 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.817 0.211 0.128 1.00 0.00 C +HETATM 10 C8 UNL 1 -4.033 1.090 0.452 1.00 0.00 C +HETATM 11 O2 UNL 1 -4.814 0.932 1.379 1.00 0.00 O +HETATM 12 O3 UNL 1 -4.206 2.101 -0.421 1.00 0.00 O +HETATM 13 N2 UNL 1 -2.869 -1.023 0.946 1.00 0.00 N +HETATM 14 H1 UNL 1 4.500 0.852 0.831 1.00 0.00 H +HETATM 15 H2 UNL 1 5.606 -0.490 0.446 1.00 0.00 H +HETATM 16 H3 UNL 1 5.416 0.882 -0.684 1.00 0.00 H +HETATM 17 H4 UNL 1 2.644 -0.367 0.991 1.00 0.00 H +HETATM 18 H5 UNL 1 1.461 -1.288 -1.585 1.00 0.00 H +HETATM 19 H6 UNL 1 1.727 -2.401 -0.238 1.00 0.00 H +HETATM 20 H7 UNL 1 -0.569 -1.691 -0.148 1.00 0.00 H +HETATM 21 H8 UNL 1 0.264 -0.955 1.228 1.00 0.00 H +HETATM 22 H9 UNL 1 0.535 1.161 -0.183 1.00 0.00 H +HETATM 23 H10 UNL 1 -0.468 0.414 -1.417 1.00 0.00 H +HETATM 24 H11 UNL 1 -1.319 1.051 1.462 1.00 0.00 H +HETATM 25 H12 UNL 1 -1.647 2.027 0.054 1.00 0.00 H +HETATM 26 H13 UNL 1 -2.896 -0.079 -0.926 1.00 0.00 H +HETATM 27 H14 UNL 1 -5.012 2.560 -0.103 1.00 0.00 H +HETATM 28 H15 UNL 1 -3.759 -1.490 0.760 1.00 0.00 H +HETATM 29 H16 UNL 1 -2.939 -0.746 1.928 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 3 4 +CONECT 4 5 17 +CONECT 5 6 18 19 +CONECT 6 7 20 21 +CONECT 7 8 22 23 +CONECT 8 9 24 25 +CONECT 9 10 13 26 +CONECT 10 11 11 12 +CONECT 12 27 +CONECT 13 28 29 +END diff --git a/structures_3d/DTERQYGMUDWYAZ-ZETCQYMHSA-N.sdf b/structures_3d/DTERQYGMUDWYAZ-ZETCQYMHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0b1a497502243d9dc58a0de03d7662b63166687a --- /dev/null +++ b/structures_3d/DTERQYGMUDWYAZ-ZETCQYMHSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + 4.8998 0.2299 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8061 -0.5137 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9835 -1.0292 -1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6164 -0.5651 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5075 -1.3586 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1785 -0.9427 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2781 0.4402 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5178 0.9881 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8172 0.2110 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0333 1.0901 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8142 0.9323 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2058 2.1014 -0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8690 -1.0229 0.9456 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5002 0.8524 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6062 -0.4904 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4158 0.8820 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6442 -0.3668 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4610 -1.2880 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7272 -2.4015 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5689 -1.6910 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2638 -0.9546 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5348 1.1608 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4682 0.4135 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3189 1.0509 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6470 2.0272 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8962 -0.0792 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0117 2.5600 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7594 -1.4899 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9393 -0.7465 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 9 13 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 9 26 1 0 + 12 27 1 0 + 13 28 1 0 + 13 29 1 0 +M END diff --git a/structures_3d/DTERQYGMUDWYAZ-ZETCQYMHSA-N.xyz b/structures_3d/DTERQYGMUDWYAZ-ZETCQYMHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2da01ad830a70580756750e9e8452371a6a08a3c --- /dev/null +++ b/structures_3d/DTERQYGMUDWYAZ-ZETCQYMHSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C 4.899818 0.229934 0.025787 +C 3.806135 -0.513739 -0.693027 +O 3.983480 -1.029196 -1.791414 +N 2.616385 -0.565083 -0.000568 +C 1.507491 -1.358615 -0.492625 +C 0.178510 -0.942732 0.135132 +C -0.278111 0.440223 -0.336795 +C -1.517804 0.988121 0.384031 +C -2.817185 0.210973 0.127552 +C -4.033295 1.090121 0.452155 +O -4.814219 0.932303 1.378978 +O -4.205836 2.101429 -0.421267 +N -2.869014 -1.022860 0.945608 +H 4.500243 0.852363 0.831398 +H 5.606177 -0.490386 0.446375 +H 5.415814 0.882023 -0.684438 +H 2.644238 -0.366763 0.991043 +H 1.460953 -1.287994 -1.585184 +H 1.727206 -2.401473 -0.237689 +H -0.568926 -1.690998 -0.147966 +H 0.263798 -0.954580 1.228310 +H 0.534757 1.160808 -0.183401 +H -0.468222 0.413523 -1.416885 +H -1.318887 1.050915 1.462322 +H -1.646978 2.027214 0.053679 +H -2.896183 -0.079231 -0.926371 +H -5.011694 2.560043 -0.102737 +H -3.759365 -1.489884 0.759621 +H -2.939289 -0.746458 1.928477 diff --git a/structures_3d/DTFZXNJFEIZTJR-UHFFFAOYSA-M.pdb b/structures_3d/DTFZXNJFEIZTJR-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5978992b20d664c9d426a1eaf83caa734386a39e --- /dev/null +++ b/structures_3d/DTFZXNJFEIZTJR-UHFFFAOYSA-M.pdb @@ -0,0 +1,53 @@ +HETATM 1 C1 UNL 1 -5.736 -0.559 -0.525 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.590 0.742 -0.053 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.330 1.207 0.336 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.198 0.380 0.266 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.365 -0.922 -0.218 1.00 0.00 C +HETATM 6 C6 UNL 1 -4.623 -1.392 -0.607 1.00 0.00 C +HETATM 7 N1 UNL 1 -1.949 0.908 0.632 1.00 0.00 N +HETATM 8 C7 UNL 1 -0.635 0.564 0.262 1.00 0.00 C +HETATM 9 C8 UNL 1 0.409 0.801 1.170 1.00 0.00 C +HETATM 10 C9 UNL 1 1.740 0.449 0.878 1.00 0.00 C +HETATM 11 C10 UNL 1 2.033 -0.164 -0.362 1.00 0.00 C +HETATM 12 C11 UNL 1 0.991 -0.406 -1.266 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.325 -0.050 -0.954 1.00 0.00 C +HETATM 14 C13 UNL 1 3.357 -0.517 -0.663 1.00 0.00 C +HETATM 15 C14 UNL 1 4.373 -0.270 0.264 1.00 0.00 C +HETATM 16 C15 UNL 1 4.096 0.341 1.486 1.00 0.00 C +HETATM 17 C16 UNL 1 2.781 0.695 1.792 1.00 0.00 C +HETATM 18 S1 UNL 1 6.083 -0.701 -0.153 1.00 0.00 S +HETATM 19 O1 UNL 1 6.860 0.293 0.583 1.00 0.00 O +HETATM 20 O2 UNL 1 6.113 -0.556 -1.606 1.00 0.00 O +HETATM 21 O3 UNL 1 6.173 -2.070 0.347 1.00 0.00 O1- +HETATM 22 H1 UNL 1 -6.713 -0.924 -0.829 1.00 0.00 H +HETATM 23 H2 UNL 1 -6.452 1.400 0.007 1.00 0.00 H +HETATM 24 H3 UNL 1 -4.234 2.232 0.684 1.00 0.00 H +HETATM 25 H4 UNL 1 -2.518 -1.601 -0.268 1.00 0.00 H +HETATM 26 H5 UNL 1 -4.729 -2.411 -0.970 1.00 0.00 H +HETATM 27 H6 UNL 1 -1.997 1.655 1.314 1.00 0.00 H +HETATM 28 H7 UNL 1 0.185 1.259 2.130 1.00 0.00 H +HETATM 29 H8 UNL 1 1.201 -0.871 -2.227 1.00 0.00 H +HETATM 30 H9 UNL 1 -1.099 -0.229 -1.694 1.00 0.00 H +HETATM 31 H10 UNL 1 3.614 -0.986 -1.610 1.00 0.00 H +HETATM 32 H11 UNL 1 4.904 0.534 2.188 1.00 0.00 H +HETATM 33 H12 UNL 1 2.579 1.167 2.750 1.00 0.00 H +CONECT 1 2 2 6 22 +CONECT 2 3 23 +CONECT 3 4 4 24 +CONECT 4 5 7 +CONECT 5 6 6 25 +CONECT 6 26 +CONECT 7 8 27 +CONECT 8 9 9 13 +CONECT 9 10 28 +CONECT 10 11 17 17 +CONECT 11 12 14 14 +CONECT 12 13 13 29 +CONECT 13 30 +CONECT 14 15 31 +CONECT 15 16 16 18 +CONECT 16 17 32 +CONECT 17 33 +CONECT 18 19 19 20 20 +CONECT 18 21 +END diff --git a/structures_3d/DTFZXNJFEIZTJR-UHFFFAOYSA-M.sdf b/structures_3d/DTFZXNJFEIZTJR-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ba2067262f432e0020c4917054f26e62c5ef7910 --- /dev/null +++ b/structures_3d/DTFZXNJFEIZTJR-UHFFFAOYSA-M.sdf @@ -0,0 +1,74 @@ + + RDKit 3D + + 33 35 0 0 0 0 0 0 0 0999 V2000 + -5.7360 -0.5592 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5897 0.7423 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3298 1.2067 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1985 0.3803 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3651 -0.9217 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6235 -1.3920 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9485 0.9080 0.6316 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6352 0.5639 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4091 0.8011 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7399 0.4494 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0333 -0.1643 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9915 -0.4057 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3246 -0.0496 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3566 -0.5174 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3732 -0.2698 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0959 0.3412 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7811 0.6952 1.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0827 -0.7014 -0.1531 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8603 0.2927 0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1128 -0.5558 -1.6063 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1732 -2.0697 0.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7131 -0.9240 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4520 1.4003 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2335 2.2317 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5177 -1.6006 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7286 -2.4108 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9973 1.6549 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1848 1.2589 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2005 -0.8706 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0987 -0.2293 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6145 -0.9863 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9036 0.5344 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5789 1.1673 2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 11 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 15 18 1 0 + 18 19 2 0 + 18 20 2 0 + 18 21 1 0 + 6 1 1 0 + 13 8 1 0 + 17 10 2 0 + 1 22 1 0 + 2 23 1 0 + 3 24 1 0 + 5 25 1 0 + 6 26 1 0 + 7 27 1 0 + 9 28 1 0 + 12 29 1 0 + 13 30 1 0 + 14 31 1 0 + 16 32 1 0 + 17 33 1 0 +M CHG 1 21 -1 +M END diff --git a/structures_3d/DTFZXNJFEIZTJR-UHFFFAOYSA-M.xyz b/structures_3d/DTFZXNJFEIZTJR-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..daba773a275db6257a4f9db3c8df7accd9dd55cf --- /dev/null +++ b/structures_3d/DTFZXNJFEIZTJR-UHFFFAOYSA-M.xyz @@ -0,0 +1,35 @@ +33 + +C -5.736048 -0.559175 -0.524867 +C -5.589691 0.742274 -0.053440 +C -4.329768 1.206685 0.335586 +C -3.198451 0.380289 0.265908 +C -3.365136 -0.921722 -0.218427 +C -4.623492 -1.391967 -0.606945 +N -1.948541 0.908024 0.631609 +C -0.635199 0.563919 0.262175 +C 0.409123 0.801055 1.169835 +C 1.739886 0.449388 0.878268 +C 2.033311 -0.164298 -0.361537 +C 0.991500 -0.405718 -1.266206 +C -0.324627 -0.049621 -0.953575 +C 3.356642 -0.517442 -0.662944 +C 4.373238 -0.269809 0.263536 +C 4.095856 0.341244 1.486226 +C 2.781068 0.695223 1.792065 +S 6.082678 -0.701430 -0.153061 +O 6.860340 0.292736 0.582602 +O 6.112755 -0.555808 -1.606294 +O 6.173156 -2.069674 0.346714 +H -6.713104 -0.923982 -0.828777 +H -6.451998 1.400268 0.006911 +H -4.233521 2.231717 0.684112 +H -2.517731 -1.600640 -0.268345 +H -4.728635 -2.410783 -0.969979 +H -1.997268 1.654874 1.314066 +H 0.184808 1.258919 2.130135 +H 1.200506 -0.870632 -2.227171 +H -1.098652 -0.229314 -1.693895 +H 3.614477 -0.986319 -1.609983 +H 4.903642 0.534405 2.187502 +H 2.578875 1.167315 2.749623 diff --git a/structures_3d/DTGKSKDOIYIVQL-UHFFFAOYSA-N.pdb b/structures_3d/DTGKSKDOIYIVQL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bcbef2ffb41b0b0dbec60d034a1d9ee266cb9323 --- /dev/null +++ b/structures_3d/DTGKSKDOIYIVQL-UHFFFAOYSA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 -2.182 -0.433 0.009 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.716 -0.253 0.460 1.00 0.00 C +HETATM 3 C3 UNL 1 0.199 -1.461 0.133 1.00 0.00 C +HETATM 4 C4 UNL 1 0.178 -1.520 -1.411 1.00 0.00 C +HETATM 5 C5 UNL 1 0.125 -0.035 -1.811 1.00 0.00 C +HETATM 6 C6 UNL 1 0.142 0.696 -0.437 1.00 0.00 C +HETATM 7 C7 UNL 1 1.592 0.511 0.106 1.00 0.00 C +HETATM 8 C8 UNL 1 1.608 -0.967 0.541 1.00 0.00 C +HETATM 9 O1 UNL 1 1.878 1.373 1.195 1.00 0.00 O +HETATM 10 C9 UNL 1 -0.317 2.139 -0.530 1.00 0.00 C +HETATM 11 C10 UNL 1 -0.780 0.097 1.959 1.00 0.00 C +HETATM 12 H1 UNL 1 -2.761 0.476 0.210 1.00 0.00 H +HETATM 13 H2 UNL 1 -2.309 -0.656 -1.052 1.00 0.00 H +HETATM 14 H3 UNL 1 -2.652 -1.255 0.562 1.00 0.00 H +HETATM 15 H4 UNL 1 -0.079 -2.406 0.604 1.00 0.00 H +HETATM 16 H5 UNL 1 1.060 -2.020 -1.824 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.704 -2.054 -1.780 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.782 0.183 -2.386 1.00 0.00 H +HETATM 19 H8 UNL 1 0.977 0.242 -2.442 1.00 0.00 H +HETATM 20 H9 UNL 1 2.342 0.707 -0.668 1.00 0.00 H +HETATM 21 H10 UNL 1 1.781 -1.082 1.616 1.00 0.00 H +HETATM 22 H11 UNL 1 2.394 -1.526 0.021 1.00 0.00 H +HETATM 23 H12 UNL 1 2.761 1.139 1.527 1.00 0.00 H +HETATM 24 H13 UNL 1 -0.346 2.619 0.453 1.00 0.00 H +HETATM 25 H14 UNL 1 0.359 2.720 -1.166 1.00 0.00 H +HETATM 26 H15 UNL 1 -1.320 2.211 -0.962 1.00 0.00 H +HETATM 27 H16 UNL 1 -1.322 -0.682 2.508 1.00 0.00 H +HETATM 28 H17 UNL 1 -1.313 1.042 2.114 1.00 0.00 H +HETATM 29 H18 UNL 1 0.189 0.193 2.450 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 6 11 +CONECT 3 4 8 15 +CONECT 4 5 16 17 +CONECT 5 6 18 19 +CONECT 6 7 10 +CONECT 7 8 9 20 +CONECT 8 21 22 +CONECT 9 23 +CONECT 10 24 25 26 +CONECT 11 27 28 29 +END diff --git a/structures_3d/DTGKSKDOIYIVQL-UHFFFAOYSA-N.sdf b/structures_3d/DTGKSKDOIYIVQL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..89c98fdd568749699b757fd0d2f0794cc40ec808 --- /dev/null +++ b/structures_3d/DTGKSKDOIYIVQL-UHFFFAOYSA-N.sdf @@ -0,0 +1,64 @@ + + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + -2.1818 -0.4325 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7161 -0.2528 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1986 -1.4607 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1779 -1.5196 -1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1246 -0.0347 -1.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1418 0.6957 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5917 0.5115 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6079 -0.9671 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8775 1.3728 1.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3170 2.1392 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7799 0.0973 1.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7610 0.4762 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3094 -0.6562 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6517 -1.2547 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0791 -2.4064 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0603 -2.0198 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7038 -2.0539 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7821 0.1825 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9766 0.2416 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3422 0.7072 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7808 -1.0819 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3939 -1.5259 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7610 1.1392 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3458 2.6192 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3593 2.7204 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3203 2.2106 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3217 -0.6824 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3135 1.0417 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1888 0.1935 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 6 10 1 0 + 2 11 1 0 + 6 2 1 0 + 8 3 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 7 20 1 0 + 8 21 1 0 + 8 22 1 0 + 9 23 1 0 + 10 24 1 0 + 10 25 1 0 + 10 26 1 0 + 11 27 1 0 + 11 28 1 0 + 11 29 1 0 +M END diff --git a/structures_3d/DTGKSKDOIYIVQL-UHFFFAOYSA-N.xyz b/structures_3d/DTGKSKDOIYIVQL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..780e323c1c46c3ded68c9f5ffaf33ba456bb0761 --- /dev/null +++ b/structures_3d/DTGKSKDOIYIVQL-UHFFFAOYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C -2.181795 -0.432523 0.009355 +C -0.716085 -0.252843 0.459676 +C 0.198618 -1.460732 0.132893 +C 0.177857 -1.519611 -1.411097 +C 0.124631 -0.034659 -1.810858 +C 0.141822 0.695695 -0.437074 +C 1.591727 0.511468 0.105903 +C 1.607875 -0.967108 0.540894 +O 1.877502 1.372834 1.195099 +C -0.316952 2.139203 -0.529676 +C -0.779896 0.097309 1.959030 +H -2.760978 0.476171 0.209790 +H -2.309405 -0.656199 -1.051629 +H -2.651653 -1.254717 0.561749 +H -0.079062 -2.406409 0.604282 +H 1.060330 -2.019769 -1.823746 +H -0.703793 -2.053949 -1.780327 +H -0.782067 0.182539 -2.385931 +H 0.976568 0.241595 -2.442146 +H 2.342189 0.707234 -0.668272 +H 1.780812 -1.081936 1.615915 +H 2.393872 -1.525879 0.021148 +H 2.760980 1.139165 1.527269 +H -0.345768 2.619231 0.453452 +H 0.359309 2.720429 -1.165792 +H -1.320346 2.210634 -0.962058 +H -1.321667 -0.682351 2.507847 +H -1.313463 1.041699 2.113990 +H 0.188840 0.193479 2.450316 diff --git a/structures_3d/DTQVDTLACAAQTR-UHFFFAOYSA-N.pdb b/structures_3d/DTQVDTLACAAQTR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..08cedf2413d3d45a611c57fa751c2089b695025f --- /dev/null +++ b/structures_3d/DTQVDTLACAAQTR-UHFFFAOYSA-N.pdb @@ -0,0 +1,13 @@ +HETATM 1 F1 UNL 1 -1.236 -0.566 1.250 1.00 0.00 F +HETATM 2 C1 UNL 1 -0.931 -0.118 -0.001 1.00 0.00 C +HETATM 3 C2 UNL 1 0.535 0.307 -0.137 1.00 0.00 C +HETATM 4 O1 UNL 1 0.973 1.270 -0.754 1.00 0.00 O +HETATM 5 O2 UNL 1 1.416 -0.526 0.477 1.00 0.00 O +HETATM 6 F2 UNL 1 -1.801 0.898 -0.262 1.00 0.00 F +HETATM 7 F3 UNL 1 -1.253 -1.128 -0.858 1.00 0.00 F +HETATM 8 H1 UNL 1 2.296 -0.138 0.285 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 6 7 +CONECT 3 4 4 5 +CONECT 5 8 +END diff --git a/structures_3d/DTQVDTLACAAQTR-UHFFFAOYSA-N.sdf b/structures_3d/DTQVDTLACAAQTR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e6edb999acaae12d31f9855f005c676a0bd175e7 --- /dev/null +++ b/structures_3d/DTQVDTLACAAQTR-UHFFFAOYSA-N.sdf @@ -0,0 +1,20 @@ + + RDKit 3D + + 8 7 0 0 0 0 0 0 0 0999 V2000 + -1.2357 -0.5662 1.2501 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9308 -0.1177 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5352 0.3070 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9728 1.2705 -0.7543 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4159 -0.5256 0.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8009 0.8978 -0.2625 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2529 -1.1277 -0.8582 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2964 -0.1382 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 2 7 1 0 + 5 8 1 0 +M END diff --git a/structures_3d/DTQVDTLACAAQTR-UHFFFAOYSA-N.xyz b/structures_3d/DTQVDTLACAAQTR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d9fafe02dda558a9a9203d93aca37000a3a8cae5 --- /dev/null +++ b/structures_3d/DTQVDTLACAAQTR-UHFFFAOYSA-N.xyz @@ -0,0 +1,10 @@ +8 + +F -1.235729 -0.566172 1.250090 +C -0.930823 -0.117652 -0.000921 +C 0.535193 0.306991 -0.136924 +O 0.972844 1.270481 -0.754259 +O 1.415895 -0.525614 0.477434 +F -1.800885 0.897813 -0.262471 +F -1.252927 -1.127656 -0.858167 +H 2.296432 -0.138191 0.285219 diff --git a/structures_3d/DVAFRHSQVITIGE-UHFFFAOYSA-N.pdb b/structures_3d/DVAFRHSQVITIGE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5845f9fc57211fb9742d0733033db5d3b0416bcd --- /dev/null +++ b/structures_3d/DVAFRHSQVITIGE-UHFFFAOYSA-N.pdb @@ -0,0 +1,153 @@ +HETATM 1 C1 UNL 1 -7.461 -0.022 -2.026 1.00 0.00 C +HETATM 2 C2 UNL 1 -6.750 -0.507 -3.279 1.00 0.00 C +HETATM 3 O1 UNL 1 -5.819 0.439 -3.811 1.00 0.00 O +HETATM 4 C3 UNL 1 -4.702 0.761 -2.982 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.713 -0.392 -2.811 1.00 0.00 C +HETATM 6 O2 UNL 1 -2.521 0.001 -2.106 1.00 0.00 O +HETATM 7 C5 UNL 1 -2.691 -0.027 -0.744 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.636 -1.251 -0.054 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.210 -2.537 -0.744 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.846 -3.022 -0.283 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.760 -4.118 0.585 1.00 0.00 C +HETATM 12 C10 UNL 1 0.489 -4.543 1.051 1.00 0.00 C +HETATM 13 C11 UNL 1 1.665 -3.893 0.668 1.00 0.00 C +HETATM 14 C12 UNL 1 1.604 -2.802 -0.211 1.00 0.00 C +HETATM 15 C13 UNL 1 0.347 -2.390 -0.682 1.00 0.00 C +HETATM 16 O3 UNL 1 0.309 -1.360 -1.582 1.00 0.00 O +HETATM 17 C14 UNL 1 2.866 -2.031 -0.564 1.00 0.00 C +HETATM 18 C15 UNL 1 2.983 -0.717 0.189 1.00 0.00 C +HETATM 19 C16 UNL 1 3.059 -0.734 1.592 1.00 0.00 C +HETATM 20 C17 UNL 1 3.019 0.460 2.311 1.00 0.00 C +HETATM 21 C18 UNL 1 2.887 1.684 1.652 1.00 0.00 C +HETATM 22 C19 UNL 1 2.824 1.728 0.248 1.00 0.00 C +HETATM 23 C20 UNL 1 2.495 3.042 -0.435 1.00 0.00 C +HETATM 24 C21 UNL 1 1.080 3.520 -0.172 1.00 0.00 C +HETATM 25 C22 UNL 1 -0.062 2.823 -0.612 1.00 0.00 C +HETATM 26 C23 UNL 1 -1.361 3.282 -0.315 1.00 0.00 C +HETATM 27 C24 UNL 1 -2.596 2.523 -0.764 1.00 0.00 C +HETATM 28 C25 UNL 1 -2.790 1.197 -0.057 1.00 0.00 C +HETATM 29 C26 UNL 1 -3.014 1.175 1.329 1.00 0.00 C +HETATM 30 C27 UNL 1 -3.079 -0.045 2.009 1.00 0.00 C +HETATM 31 C28 UNL 1 -2.868 -1.249 1.332 1.00 0.00 C +HETATM 32 S1 UNL 1 -3.320 -0.065 3.770 1.00 0.00 S +HETATM 33 O4 UNL 1 -2.718 -1.270 4.310 1.00 0.00 O +HETATM 34 O5 UNL 1 -3.007 1.251 4.296 1.00 0.00 O +HETATM 35 O6 UNL 1 -4.914 -0.277 3.919 1.00 0.00 O +HETATM 36 C29 UNL 1 -1.514 4.477 0.402 1.00 0.00 C +HETATM 37 C30 UNL 1 -0.386 5.185 0.813 1.00 0.00 C +HETATM 38 C31 UNL 1 0.901 4.715 0.545 1.00 0.00 C +HETATM 39 S2 UNL 1 -0.575 6.692 1.734 1.00 0.00 S +HETATM 40 O7 UNL 1 -0.042 7.759 0.926 1.00 0.00 O +HETATM 41 O8 UNL 1 -1.917 6.717 2.277 1.00 0.00 O +HETATM 42 O9 UNL 1 0.381 6.482 3.015 1.00 0.00 O +HETATM 43 O10 UNL 1 0.030 1.655 -1.323 1.00 0.00 O +HETATM 44 C32 UNL 1 2.954 0.525 -0.476 1.00 0.00 C +HETATM 45 O11 UNL 1 2.938 0.542 -1.848 1.00 0.00 O +HETATM 46 C33 UNL 1 4.201 0.954 -2.417 1.00 0.00 C +HETATM 47 C34 UNL 1 5.349 -0.048 -2.243 1.00 0.00 C +HETATM 48 O12 UNL 1 5.068 -1.242 -2.974 1.00 0.00 O +HETATM 49 C35 UNL 1 6.102 -2.212 -2.824 1.00 0.00 C +HETATM 50 C36 UNL 1 5.698 -3.468 -3.567 1.00 0.00 C +HETATM 51 S3 UNL 1 3.115 0.431 4.082 1.00 0.00 S +HETATM 52 O13 UNL 1 1.800 0.745 4.597 1.00 0.00 O +HETATM 53 O14 UNL 1 3.841 -0.754 4.488 1.00 0.00 O +HETATM 54 O15 UNL 1 4.092 1.667 4.447 1.00 0.00 O +HETATM 55 S4 UNL 1 0.570 -5.880 2.211 1.00 0.00 S +HETATM 56 O16 UNL 1 -0.669 -5.905 2.962 1.00 0.00 O +HETATM 57 O17 UNL 1 1.071 -7.043 1.518 1.00 0.00 O +HETATM 58 O18 UNL 1 1.682 -5.416 3.287 1.00 0.00 O +HETATM 59 H1 UNL 1 -7.847 0.994 -2.161 1.00 0.00 H +HETATM 60 H2 UNL 1 -6.783 -0.008 -1.165 1.00 0.00 H +HETATM 61 H3 UNL 1 -8.291 -0.690 -1.778 1.00 0.00 H +HETATM 62 H4 UNL 1 -7.499 -0.658 -4.063 1.00 0.00 H +HETATM 63 H5 UNL 1 -6.265 -1.473 -3.114 1.00 0.00 H +HETATM 64 H6 UNL 1 -4.188 1.601 -3.464 1.00 0.00 H +HETATM 65 H7 UNL 1 -5.042 1.145 -2.015 1.00 0.00 H +HETATM 66 H8 UNL 1 -4.198 -1.256 -2.343 1.00 0.00 H +HETATM 67 H9 UNL 1 -3.395 -0.738 -3.802 1.00 0.00 H +HETATM 68 H10 UNL 1 -2.181 -2.432 -1.838 1.00 0.00 H +HETATM 69 H11 UNL 1 -2.974 -3.304 -0.550 1.00 0.00 H +HETATM 70 H12 UNL 1 -1.660 -4.636 0.907 1.00 0.00 H +HETATM 71 H13 UNL 1 2.623 -4.234 1.055 1.00 0.00 H +HETATM 72 H14 UNL 1 -0.267 -0.652 -1.226 1.00 0.00 H +HETATM 73 H15 UNL 1 2.879 -1.887 -1.648 1.00 0.00 H +HETATM 74 H16 UNL 1 3.754 -2.637 -0.350 1.00 0.00 H +HETATM 75 H17 UNL 1 3.117 -1.684 2.125 1.00 0.00 H +HETATM 76 H18 UNL 1 2.797 2.601 2.232 1.00 0.00 H +HETATM 77 H19 UNL 1 2.627 2.992 -1.522 1.00 0.00 H +HETATM 78 H20 UNL 1 3.228 3.783 -0.093 1.00 0.00 H +HETATM 79 H21 UNL 1 -2.535 2.404 -1.851 1.00 0.00 H +HETATM 80 H22 UNL 1 -3.498 3.129 -0.601 1.00 0.00 H +HETATM 81 H23 UNL 1 -3.116 2.108 1.877 1.00 0.00 H +HETATM 82 H24 UNL 1 -2.861 -2.186 1.888 1.00 0.00 H +HETATM 83 H25 UNL 1 -5.057 -0.903 4.658 1.00 0.00 H +HETATM 84 H26 UNL 1 -2.505 4.850 0.637 1.00 0.00 H +HETATM 85 H27 UNL 1 1.759 5.291 0.888 1.00 0.00 H +HETATM 86 H28 UNL 1 -0.199 6.275 3.776 1.00 0.00 H +HETATM 87 H29 UNL 1 0.930 1.530 -1.687 1.00 0.00 H +HETATM 88 H30 UNL 1 4.006 1.087 -3.487 1.00 0.00 H +HETATM 89 H31 UNL 1 4.509 1.926 -2.017 1.00 0.00 H +HETATM 90 H32 UNL 1 5.506 -0.290 -1.184 1.00 0.00 H +HETATM 91 H33 UNL 1 6.276 0.392 -2.634 1.00 0.00 H +HETATM 92 H34 UNL 1 6.244 -2.437 -1.763 1.00 0.00 H +HETATM 93 H35 UNL 1 7.040 -1.821 -3.230 1.00 0.00 H +HETATM 94 H36 UNL 1 5.536 -3.257 -4.626 1.00 0.00 H +HETATM 95 H37 UNL 1 6.467 -4.236 -3.478 1.00 0.00 H +HETATM 96 H38 UNL 1 4.757 -3.860 -3.174 1.00 0.00 H +HETATM 97 H39 UNL 1 4.563 1.429 5.273 1.00 0.00 H +HETATM 98 H40 UNL 1 1.264 -5.468 4.175 1.00 0.00 H +CONECT 1 2 59 60 61 +CONECT 2 3 62 63 +CONECT 3 4 +CONECT 4 5 64 65 +CONECT 5 6 66 67 +CONECT 6 7 +CONECT 7 8 28 28 +CONECT 8 9 31 31 +CONECT 9 10 68 69 +CONECT 10 11 11 15 +CONECT 11 12 70 +CONECT 12 13 13 55 +CONECT 13 14 71 +CONECT 14 15 15 17 +CONECT 15 16 +CONECT 16 72 +CONECT 17 18 73 74 +CONECT 18 19 19 44 +CONECT 19 20 75 +CONECT 20 21 21 51 +CONECT 21 22 76 +CONECT 22 23 44 44 +CONECT 23 24 77 78 +CONECT 24 25 25 38 +CONECT 25 26 43 +CONECT 26 27 36 36 +CONECT 27 28 79 80 +CONECT 28 29 +CONECT 29 30 30 81 +CONECT 30 31 32 +CONECT 31 82 +CONECT 32 33 33 34 34 +CONECT 32 35 +CONECT 35 83 +CONECT 36 37 84 +CONECT 37 38 38 39 +CONECT 38 85 +CONECT 39 40 40 41 41 +CONECT 39 42 +CONECT 42 86 +CONECT 43 87 +CONECT 44 45 +CONECT 45 46 +CONECT 46 47 88 89 +CONECT 47 48 90 91 +CONECT 48 49 +CONECT 49 50 92 93 +CONECT 50 94 95 96 +CONECT 51 52 52 53 53 +CONECT 51 54 +CONECT 54 97 +CONECT 55 56 56 57 57 +CONECT 55 58 +CONECT 58 98 +END diff --git a/structures_3d/DVAFRHSQVITIGE-UHFFFAOYSA-N.sdf b/structures_3d/DVAFRHSQVITIGE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dba644bf0dd0c8d82cf150c4857bea8c6dacdc43 --- /dev/null +++ b/structures_3d/DVAFRHSQVITIGE-UHFFFAOYSA-N.sdf @@ -0,0 +1,205 @@ + + RDKit 3D + + 98102 0 0 0 0 0 0 0 0999 V2000 + -7.4610 -0.0222 -2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7505 -0.5067 -3.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8195 0.4390 -3.8105 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7021 0.7612 -2.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7129 -0.3923 -2.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5206 0.0005 -2.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6908 -0.0267 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6356 -1.2512 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2098 -2.5375 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8457 -3.0217 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7599 -4.1179 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4886 -4.5427 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6651 -3.8933 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6040 -2.8017 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3475 -2.3903 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3087 -1.3597 -1.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8655 -2.0310 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9832 -0.7171 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0589 -0.7344 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0194 0.4599 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8868 1.6839 1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8237 1.7283 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4953 3.0418 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0799 3.5196 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0624 2.8230 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3610 3.2815 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5958 2.5233 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7899 1.1975 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0142 1.1745 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0793 -0.0453 2.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8684 -1.2491 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3197 -0.0648 3.7697 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7182 -1.2697 4.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0073 1.2511 4.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9145 -0.2770 3.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5141 4.4766 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3862 5.1849 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9009 4.7154 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5754 6.6916 1.7343 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0422 7.7590 0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9166 6.7173 2.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3813 6.4822 3.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0296 1.6546 -1.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9538 0.5248 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9378 0.5419 -1.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2005 0.9543 -2.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3493 -0.0482 -2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0680 -1.2416 -2.9736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1018 -2.2121 -2.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6978 -3.4682 -3.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1148 0.4314 4.0822 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8004 0.7448 4.5975 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8410 -0.7536 4.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0922 1.6668 4.4471 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5695 -5.8804 2.2107 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6689 -5.9051 2.9619 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0712 -7.0430 1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6820 -5.4156 3.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8474 0.9938 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7828 -0.0075 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2914 -0.6904 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4989 -0.6582 -4.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2649 -1.4734 -3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1881 1.6010 -3.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0417 1.1451 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1976 -1.2559 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3955 -0.7380 -3.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1806 -2.4320 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9744 -3.3037 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6598 -4.6358 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6234 -4.2340 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2670 -0.6525 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8792 -1.8875 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7541 -2.6365 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1170 -1.6841 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7965 2.6006 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6274 2.9925 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2283 3.7829 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5350 2.4038 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4977 3.1288 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1159 2.1085 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8606 -2.1863 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0568 -0.9029 4.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5050 4.8500 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7590 5.2915 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1988 6.2754 3.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9297 1.5302 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0065 1.0868 -3.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5095 1.9259 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5065 -0.2897 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2758 0.3916 -2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2437 -2.4369 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0404 -1.8214 -3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5356 -3.2568 -4.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4667 -4.2360 -3.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7572 -3.8604 -3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5631 1.4288 5.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2643 -5.4679 4.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 30 32 1 0 + 32 33 2 0 + 32 34 2 0 + 32 35 1 0 + 26 36 2 0 + 36 37 1 0 + 37 38 2 0 + 37 39 1 0 + 39 40 2 0 + 39 41 2 0 + 39 42 1 0 + 25 43 1 0 + 22 44 2 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 20 51 1 0 + 51 52 2 0 + 51 53 2 0 + 51 54 1 0 + 12 55 1 0 + 55 56 2 0 + 55 57 2 0 + 55 58 1 0 + 28 7 2 0 + 31 8 2 0 + 15 10 1 0 + 44 18 1 0 + 38 24 1 0 + 1 59 1 0 + 1 60 1 0 + 1 61 1 0 + 2 62 1 0 + 2 63 1 0 + 4 64 1 0 + 4 65 1 0 + 5 66 1 0 + 5 67 1 0 + 9 68 1 0 + 9 69 1 0 + 11 70 1 0 + 13 71 1 0 + 16 72 1 0 + 17 73 1 0 + 17 74 1 0 + 19 75 1 0 + 21 76 1 0 + 23 77 1 0 + 23 78 1 0 + 27 79 1 0 + 27 80 1 0 + 29 81 1 0 + 31 82 1 0 + 35 83 1 0 + 36 84 1 0 + 38 85 1 0 + 42 86 1 0 + 43 87 1 0 + 46 88 1 0 + 46 89 1 0 + 47 90 1 0 + 47 91 1 0 + 49 92 1 0 + 49 93 1 0 + 50 94 1 0 + 50 95 1 0 + 50 96 1 0 + 54 97 1 0 + 58 98 1 0 +M END diff --git a/structures_3d/DVAFRHSQVITIGE-UHFFFAOYSA-N.xyz b/structures_3d/DVAFRHSQVITIGE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..af3948ca05c68f4e2b8391a52e108549e9d67e8a --- /dev/null +++ b/structures_3d/DVAFRHSQVITIGE-UHFFFAOYSA-N.xyz @@ -0,0 +1,100 @@ +98 + +C -7.460981 -0.022176 -2.025908 +C -6.750456 -0.506681 -3.278967 +O -5.819482 0.439002 -3.810520 +C -4.702105 0.761174 -2.982238 +C -3.712932 -0.392252 -2.811237 +O -2.520607 0.000531 -2.106307 +C -2.690806 -0.026741 -0.744168 +C -2.635561 -1.251201 -0.053557 +C -2.209818 -2.537466 -0.743937 +C -0.845702 -3.021723 -0.283417 +C -0.759857 -4.117869 0.585191 +C 0.488627 -4.542672 1.051031 +C 1.665069 -3.893339 0.668159 +C 1.603999 -2.801723 -0.211082 +C 0.347486 -2.390263 -0.682453 +O 0.308731 -1.359698 -1.581628 +C 2.865518 -2.031003 -0.563897 +C 2.983192 -0.717066 0.188757 +C 3.058908 -0.734362 1.592246 +C 3.019392 0.459864 2.311357 +C 2.886822 1.683870 1.652167 +C 2.823728 1.728255 0.247864 +C 2.495306 3.041804 -0.434515 +C 1.079865 3.519642 -0.172361 +C -0.062376 2.823017 -0.612187 +C -1.361022 3.281520 -0.315327 +C -2.595770 2.523320 -0.763971 +C -2.789928 1.197459 -0.056687 +C -3.014200 1.174527 1.328822 +C -3.079348 -0.045316 2.008625 +C -2.868353 -1.249119 1.331542 +S -3.319689 -0.064815 3.769679 +O -2.718156 -1.269741 4.310266 +O -3.007341 1.251086 4.295630 +O -4.914472 -0.276985 3.918509 +C -1.514107 4.476619 0.401897 +C -0.386211 5.184877 0.813143 +C 0.900871 4.715406 0.544657 +S -0.575449 6.691575 1.734322 +O -0.042228 7.758996 0.925581 +O -1.916570 6.717349 2.276982 +O 0.381267 6.482208 3.015176 +O 0.029607 1.654584 -1.322964 +C 2.953826 0.524813 -0.475629 +O 2.937773 0.541868 -1.848392 +C 4.200502 0.954272 -2.417280 +C 5.349302 -0.048199 -2.242632 +O 5.067992 -1.241642 -2.973633 +C 6.101750 -2.212054 -2.824175 +C 5.697762 -3.468240 -3.566744 +S 3.114771 0.431377 4.082211 +O 1.800428 0.744805 4.597479 +O 3.840985 -0.753565 4.487863 +O 4.092205 1.666799 4.447134 +S 0.569536 -5.880443 2.210697 +O -0.668927 -5.905101 2.961871 +O 1.071189 -7.042985 1.518022 +O 1.682040 -5.415622 3.286757 +H -7.847415 0.993812 -2.161291 +H -6.782791 -0.007541 -1.165311 +H -8.291428 -0.690410 -1.777989 +H -7.498943 -0.658221 -4.062609 +H -6.264860 -1.473378 -3.113623 +H -4.188089 1.601012 -3.464162 +H -5.041748 1.145100 -2.015196 +H -4.197551 -1.255897 -2.343234 +H -3.395469 -0.737973 -3.802371 +H -2.180627 -2.431964 -1.838288 +H -2.974450 -3.303726 -0.549932 +H -1.659797 -4.635770 0.907346 +H 2.623361 -4.234037 1.055244 +H -0.267003 -0.652497 -1.225708 +H 2.879206 -1.887490 -1.648241 +H 3.754114 -2.636549 -0.350484 +H 3.117005 -1.684073 2.124806 +H 2.796501 2.600621 2.232422 +H 2.627351 2.992479 -1.521607 +H 3.228347 3.782920 -0.093215 +H -2.535029 2.403752 -1.851374 +H -3.497668 3.128782 -0.600620 +H -3.115920 2.108496 1.877171 +H -2.860597 -2.186276 1.888127 +H -5.056805 -0.902912 4.658214 +H -2.504967 4.849967 0.636713 +H 1.758993 5.291465 0.888488 +H -0.198781 6.275394 3.775549 +H 0.929676 1.530235 -1.686683 +H 4.006489 1.086834 -3.486521 +H 4.509479 1.925918 -2.016564 +H 5.506493 -0.289672 -1.183903 +H 6.275758 0.391647 -2.634418 +H 6.243741 -2.436867 -1.763050 +H 7.040433 -1.821357 -3.229744 +H 5.535573 -3.256821 -4.626090 +H 6.466724 -4.235991 -3.477761 +H 4.757238 -3.860443 -3.173553 +H 4.563108 1.428790 5.272583 +H 1.264348 -5.467919 4.175211 diff --git a/structures_3d/DVARTQFDIMZBAA-UHFFFAOYSA-O.pdb b/structures_3d/DVARTQFDIMZBAA-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c5f536f0367a3c582cb2d8c93b0cee9e74d73dd --- /dev/null +++ b/structures_3d/DVARTQFDIMZBAA-UHFFFAOYSA-O.pdb @@ -0,0 +1,6 @@ +HETATM 1 N1 UNL 1 0.000 0.000 0.096 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -0.265 0.998 0.786 1.00 0.00 O +HETATM 3 O2 UNL 1 -0.904 -0.584 -0.525 1.00 0.00 O1- +HETATM 4 O3 UNL 1 1.169 -0.414 0.027 1.00 0.00 O1- +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/DVARTQFDIMZBAA-UHFFFAOYSA-O.sdf b/structures_3d/DVARTQFDIMZBAA-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bc451cb751e59c2ac508b49fc1b8fba7057f6865 --- /dev/null +++ b/structures_3d/DVARTQFDIMZBAA-UHFFFAOYSA-O.sdf @@ -0,0 +1,13 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2653 0.9981 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9037 -0.5837 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1689 -0.4145 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 3 1 1 3 -1 4 -1 +M END diff --git a/structures_3d/DVARTQFDIMZBAA-UHFFFAOYSA-O.xyz b/structures_3d/DVARTQFDIMZBAA-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..763a27c1a3234ea5fd0db2a7ee5bbf3db18d7a5e --- /dev/null +++ b/structures_3d/DVARTQFDIMZBAA-UHFFFAOYSA-O.xyz @@ -0,0 +1,6 @@ +4 + +N 0.000000 0.000000 0.096019 +O -0.265293 0.998148 0.786191 +O -0.903657 -0.583656 -0.525083 +O 1.168950 -0.414492 0.026948 diff --git a/structures_3d/DVDWDFLGEGWZFP-UHFFFAOYSA-N.pdb b/structures_3d/DVDWDFLGEGWZFP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..93a51a67e8474bd5160578abbffe2a714c21db07 --- /dev/null +++ b/structures_3d/DVDWDFLGEGWZFP-UHFFFAOYSA-N.pdb @@ -0,0 +1,66 @@ +HETATM 1 O1 UNL 1 -5.097 0.897 2.050 1.00 0.00 O1- +HETATM 2 C1 UNL 1 -5.753 0.118 1.296 1.00 0.00 C +HETATM 3 O2 UNL 1 -6.834 -0.482 1.549 1.00 0.00 O +HETATM 4 C2 UNL 1 -5.149 -0.115 -0.052 1.00 0.00 C +HETATM 5 C3 UNL 1 -5.704 -0.976 -1.000 1.00 0.00 C +HETATM 6 C4 UNL 1 -5.066 -1.159 -2.220 1.00 0.00 C +HETATM 7 C5 UNL 1 -3.877 -0.484 -2.470 1.00 0.00 C +HETATM 8 N1 UNL 1 -3.346 0.345 -1.544 1.00 0.00 N1+ +HETATM 9 C6 UNL 1 -3.971 0.546 -0.363 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.069 1.045 -1.801 1.00 0.00 C +HETATM 11 C8 UNL 1 -0.983 0.532 -0.886 1.00 0.00 C +HETATM 12 C9 UNL 1 -0.442 -0.748 -1.066 1.00 0.00 C +HETATM 13 C10 UNL 1 0.530 -1.238 -0.189 1.00 0.00 C +HETATM 14 C11 UNL 1 0.983 -0.458 0.886 1.00 0.00 C +HETATM 15 C12 UNL 1 0.442 0.822 1.066 1.00 0.00 C +HETATM 16 C13 UNL 1 -0.530 1.311 0.189 1.00 0.00 C +HETATM 17 C14 UNL 1 2.069 -0.972 1.801 1.00 0.00 C +HETATM 18 N2 UNL 1 3.346 -0.271 1.544 1.00 0.00 N1+ +HETATM 19 C15 UNL 1 3.877 0.558 2.470 1.00 0.00 C +HETATM 20 C16 UNL 1 5.066 1.232 2.220 1.00 0.00 C +HETATM 21 C17 UNL 1 5.704 1.049 1.000 1.00 0.00 C +HETATM 22 C18 UNL 1 5.149 0.189 0.052 1.00 0.00 C +HETATM 23 C19 UNL 1 3.971 -0.472 0.363 1.00 0.00 C +HETATM 24 C20 UNL 1 5.753 -0.044 -1.296 1.00 0.00 C +HETATM 25 O3 UNL 1 6.834 0.555 -1.549 1.00 0.00 O +HETATM 26 O4 UNL 1 5.097 -0.824 -2.050 1.00 0.00 O1- +HETATM 27 H1 UNL 1 -6.632 -1.500 -0.769 1.00 0.00 H +HETATM 28 H2 UNL 1 -5.495 -1.827 -2.961 1.00 0.00 H +HETATM 29 H3 UNL 1 -3.343 -0.607 -3.407 1.00 0.00 H +HETATM 30 H4 UNL 1 -3.508 1.233 0.342 1.00 0.00 H +HETATM 31 H5 UNL 1 -1.782 0.902 -2.849 1.00 0.00 H +HETATM 32 H6 UNL 1 -2.257 2.116 -1.657 1.00 0.00 H +HETATM 33 H7 UNL 1 -0.766 -1.384 -1.889 1.00 0.00 H +HETATM 34 H8 UNL 1 0.934 -2.234 -0.366 1.00 0.00 H +HETATM 35 H9 UNL 1 0.766 1.457 1.889 1.00 0.00 H +HETATM 36 H10 UNL 1 -0.934 2.308 0.366 1.00 0.00 H +HETATM 37 H11 UNL 1 1.782 -0.829 2.849 1.00 0.00 H +HETATM 38 H12 UNL 1 2.257 -2.042 1.657 1.00 0.00 H +HETATM 39 H13 UNL 1 3.343 0.681 3.407 1.00 0.00 H +HETATM 40 H14 UNL 1 5.495 1.901 2.961 1.00 0.00 H +HETATM 41 H15 UNL 1 6.632 1.573 0.769 1.00 0.00 H +HETATM 42 H16 UNL 1 3.508 -1.159 -0.342 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 9 9 +CONECT 5 6 6 27 +CONECT 6 7 28 +CONECT 7 8 8 29 +CONECT 8 9 10 +CONECT 9 30 +CONECT 10 11 31 32 +CONECT 11 12 16 16 +CONECT 12 13 13 33 +CONECT 13 14 34 +CONECT 14 15 15 17 +CONECT 15 16 35 +CONECT 16 36 +CONECT 17 18 37 38 +CONECT 18 19 19 23 +CONECT 19 20 39 +CONECT 20 21 21 40 +CONECT 21 22 41 +CONECT 22 23 23 24 +CONECT 23 42 +CONECT 24 25 25 26 +END diff --git a/structures_3d/DVDWDFLGEGWZFP-UHFFFAOYSA-N.sdf b/structures_3d/DVDWDFLGEGWZFP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0b988b51227fbb46e069476a9395572c4fcfea3b --- /dev/null +++ b/structures_3d/DVDWDFLGEGWZFP-UHFFFAOYSA-N.sdf @@ -0,0 +1,92 @@ + + RDKit 3D + + 42 44 0 0 0 0 0 0 0 0999 V2000 + -5.0969 0.8973 2.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7532 0.1180 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8336 -0.4815 1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1488 -0.1153 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7036 -0.9758 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0662 -1.1585 -2.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8773 -0.4843 -2.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3455 0.3451 -1.5443 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9713 0.5459 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0690 1.0453 -1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9827 0.5315 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4417 -0.7483 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5297 -1.2377 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9827 -0.4578 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4417 0.8220 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5297 1.3114 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0690 -0.9716 1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3455 -0.2714 1.5443 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8773 0.5580 2.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0662 1.2322 2.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7036 1.0495 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1488 0.1890 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9713 -0.4722 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7531 -0.0442 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8336 0.5553 -1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0969 -0.8236 -2.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6324 -1.4996 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4946 -1.8273 -2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3431 -0.6072 -3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5075 1.2325 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7817 0.9022 -2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2567 2.1161 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7655 -1.3837 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9345 -2.2345 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7655 1.4574 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9345 2.3082 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7817 -0.8285 2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2567 -2.0424 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3431 0.6809 3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4946 1.9010 2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6324 1.5734 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5075 -1.1588 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 22 24 1 0 + 24 25 2 0 + 24 26 1 0 + 9 4 2 0 + 16 11 2 0 + 23 18 1 0 + 5 27 1 0 + 6 28 1 0 + 7 29 1 0 + 9 30 1 0 + 10 31 1 0 + 10 32 1 0 + 12 33 1 0 + 13 34 1 0 + 15 35 1 0 + 16 36 1 0 + 17 37 1 0 + 17 38 1 0 + 19 39 1 0 + 20 40 1 0 + 21 41 1 0 + 23 42 1 0 +M CHG 4 1 -1 8 1 18 1 26 -1 +M END diff --git a/structures_3d/DVDWDFLGEGWZFP-UHFFFAOYSA-N.xyz b/structures_3d/DVDWDFLGEGWZFP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c586ef79adbaaa2cd232d7e96984cf651f7a6d02 --- /dev/null +++ b/structures_3d/DVDWDFLGEGWZFP-UHFFFAOYSA-N.xyz @@ -0,0 +1,44 @@ +42 + +O -5.096908 0.897286 2.049768 +C -5.753151 0.117956 1.295787 +O -6.833593 -0.481548 1.549417 +C -5.148801 -0.115260 -0.052319 +C -5.703563 -0.975768 -0.999605 +C -5.066250 -1.158510 -2.219634 +C -3.877310 -0.484301 -2.469978 +N -3.345544 0.345084 -1.544272 +C -3.971348 0.545940 -0.362756 +C -2.069006 1.045340 -1.801326 +C -0.982673 0.531514 -0.885609 +C -0.441658 -0.748305 -1.065604 +C 0.529683 -1.237699 -0.188676 +C 0.982674 -0.457802 0.885609 +C 0.441659 0.822017 1.065603 +C -0.529681 1.311411 0.188675 +C 2.069007 -0.971628 1.801325 +N 3.345545 -0.271370 1.544272 +C 3.877311 0.558012 2.469981 +C 5.066250 1.232224 2.219637 +C 5.703561 1.049487 0.999607 +C 5.148799 0.188982 0.052319 +C 3.971348 -0.472222 0.362755 +C 5.753146 -0.044226 -1.295790 +O 6.833586 0.555284 -1.549420 +O 5.096904 -0.823554 -2.049773 +H -6.632364 -1.499631 -0.769053 +H -5.494563 -1.827267 -2.961276 +H -3.343093 -0.607227 -3.406519 +H -3.507549 1.232549 0.341873 +H -1.781706 0.902245 -2.848935 +H -2.256670 2.116094 -1.656814 +H -0.765529 -1.383656 -1.888595 +H 0.934499 -2.234460 -0.365801 +H 0.765533 1.457369 1.888592 +H -0.934496 2.308172 0.365799 +H 1.781707 -0.828535 2.848934 +H 2.256673 -2.042382 1.656812 +H 3.343095 0.680934 3.406523 +H 5.494563 1.900980 2.961282 +H 6.632361 1.573353 0.769056 +H 3.507549 -1.158828 -0.341875 diff --git a/structures_3d/DWAFYCQODLXJNR-BNTLRKBRSA-L.pdb b/structures_3d/DWAFYCQODLXJNR-BNTLRKBRSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9bba823afbe92a9d940b387426e03ebd29129c81 --- /dev/null +++ b/structures_3d/DWAFYCQODLXJNR-BNTLRKBRSA-L.pdb @@ -0,0 +1,29 @@ +HETATM 1 C1 UNL 1 -1.457 0.397 0.548 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.376 -0.991 -0.087 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.013 -1.306 -0.714 1.00 0.00 C +HETATM 4 C4 UNL 1 1.165 -0.629 0.006 1.00 0.00 C +HETATM 5 C5 UNL 1 0.987 0.934 0.021 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.489 1.376 -0.101 1.00 0.00 C +HETATM 7 N1 UNL 1 1.743 1.595 -1.082 1.00 0.00 N1- +HETATM 8 N2 UNL 1 1.306 -1.218 1.371 1.00 0.00 N1- +HETATM 9 H1 UNL 1 -1.241 0.329 1.621 1.00 0.00 H +HETATM 10 H2 UNL 1 -2.483 0.774 0.469 1.00 0.00 H +HETATM 11 H3 UNL 1 -2.145 -1.086 -0.863 1.00 0.00 H +HETATM 12 H4 UNL 1 -1.621 -1.742 0.674 1.00 0.00 H +HETATM 13 H5 UNL 1 0.123 -2.394 -0.749 1.00 0.00 H +HETATM 14 H6 UNL 1 -0.023 -0.969 -1.759 1.00 0.00 H +HETATM 15 H7 UNL 1 2.077 -0.880 -0.553 1.00 0.00 H +HETATM 16 H8 UNL 1 1.374 1.316 0.977 1.00 0.00 H +HETATM 17 H9 UNL 1 -0.608 2.368 0.355 1.00 0.00 H +HETATM 18 H10 UNL 1 -0.774 1.495 -1.155 1.00 0.00 H +HETATM 19 H11 UNL 1 2.717 1.283 -0.988 1.00 0.00 H +HETATM 20 H12 UNL 1 0.738 -0.651 2.009 1.00 0.00 H +CONECT 1 2 6 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 8 15 +CONECT 5 6 7 16 +CONECT 6 17 18 +CONECT 7 19 +CONECT 8 20 +END diff --git a/structures_3d/DWAFYCQODLXJNR-BNTLRKBRSA-L.sdf b/structures_3d/DWAFYCQODLXJNR-BNTLRKBRSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a49f01f02df5ed21b00ec67268a1f38f00c2ade8 --- /dev/null +++ b/structures_3d/DWAFYCQODLXJNR-BNTLRKBRSA-L.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -1.4565 0.3969 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3757 -0.9906 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0134 -1.3060 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1648 -0.6293 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9872 0.9336 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4893 1.3762 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7431 1.5946 -1.0821 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3062 -1.2176 1.3711 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2410 0.3288 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4829 0.7741 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1451 -1.0862 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6214 -1.7418 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1233 -2.3943 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0232 -0.9691 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0774 -0.8797 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3744 1.3156 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6082 2.3678 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7743 1.4948 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7168 1.2831 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7379 -0.6511 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 4 8 1 0 + 6 1 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 5 16 1 0 + 6 17 1 0 + 6 18 1 0 + 7 19 1 0 + 8 20 1 0 +M CHG 2 7 -1 8 -1 +M END diff --git a/structures_3d/DWAFYCQODLXJNR-BNTLRKBRSA-L.xyz b/structures_3d/DWAFYCQODLXJNR-BNTLRKBRSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9125704ca8452a877dc1340c6eeb3305335780ab --- /dev/null +++ b/structures_3d/DWAFYCQODLXJNR-BNTLRKBRSA-L.xyz @@ -0,0 +1,22 @@ +20 + +C -1.456529 0.396941 0.547865 +C -1.375714 -0.990553 -0.086747 +C -0.013447 -1.305950 -0.713698 +C 1.164754 -0.629291 0.005601 +C 0.987219 0.933646 0.021330 +C -0.489302 1.376176 -0.100587 +N 1.743096 1.594592 -1.082128 +N 1.306163 -1.217556 1.371103 +H -1.241048 0.328845 1.620770 +H -2.482863 0.774095 0.469080 +H -2.145105 -1.086155 -0.862883 +H -1.621427 -1.741836 0.673771 +H 0.123266 -2.394314 -0.748536 +H -0.023181 -0.969118 -1.758971 +H 2.077432 -0.879732 -0.552799 +H 1.374423 1.315605 0.976589 +H -0.608225 2.367758 0.354766 +H -0.774296 1.494778 -1.155499 +H 2.716837 1.283120 -0.987930 +H 0.737947 -0.651051 2.008904 diff --git a/structures_3d/DWAQDRSOVMLGRQ-UHFFFAOYSA-N.pdb b/structures_3d/DWAQDRSOVMLGRQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d7fd3dbb4cfd9101fc876d1ca9cb5b292c75a7fc --- /dev/null +++ b/structures_3d/DWAQDRSOVMLGRQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 3.560 -0.243 0.424 1.00 0.00 C +HETATM 2 O1 UNL 1 2.425 -1.031 0.087 1.00 0.00 O +HETATM 3 C2 UNL 1 1.211 -0.397 0.071 1.00 0.00 C +HETATM 4 C3 UNL 1 0.133 -1.226 -0.269 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.171 -0.697 -0.321 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.357 0.654 -0.031 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.299 1.502 0.311 1.00 0.00 C +HETATM 8 C7 UNL 1 0.990 0.951 0.356 1.00 0.00 C +HETATM 9 N1 UNL 1 -2.704 0.913 -0.152 1.00 0.00 N +HETATM 10 C8 UNL 1 -3.374 -0.227 -0.509 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.450 -1.241 -0.621 1.00 0.00 C +HETATM 12 H1 UNL 1 3.477 0.153 1.442 1.00 0.00 H +HETATM 13 H2 UNL 1 3.713 0.561 -0.303 1.00 0.00 H +HETATM 14 H3 UNL 1 4.439 -0.893 0.392 1.00 0.00 H +HETATM 15 H4 UNL 1 0.305 -2.275 -0.491 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.461 2.551 0.534 1.00 0.00 H +HETATM 17 H6 UNL 1 1.807 1.615 0.622 1.00 0.00 H +HETATM 18 H7 UNL 1 -3.130 1.816 0.002 1.00 0.00 H +HETATM 19 H8 UNL 1 -4.446 -0.219 -0.652 1.00 0.00 H +HETATM 20 H9 UNL 1 -2.667 -2.267 -0.891 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 +CONECT 3 4 8 8 +CONECT 4 5 5 15 +CONECT 5 6 11 +CONECT 6 7 7 9 +CONECT 7 8 16 +CONECT 8 17 +CONECT 9 10 18 +CONECT 10 11 11 19 +CONECT 11 20 +END diff --git a/structures_3d/DWAQDRSOVMLGRQ-UHFFFAOYSA-N.sdf b/structures_3d/DWAQDRSOVMLGRQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b7bf14f66c9b05f2386806457bcc3b63e9a29475 --- /dev/null +++ b/structures_3d/DWAQDRSOVMLGRQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 3.5595 -0.2432 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4254 -1.0308 0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2111 -0.3966 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1328 -1.2255 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1712 -0.6967 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3571 0.6538 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2986 1.5018 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9899 0.9510 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7038 0.9126 -0.1521 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3743 -0.2274 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4502 -1.2412 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4766 0.1528 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7128 0.5610 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4394 -0.8929 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3052 -2.2745 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4612 2.5512 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8067 1.6146 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1300 1.8158 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4463 -0.2191 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6669 -2.2666 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 8 3 2 0 + 11 5 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 4 15 1 0 + 7 16 1 0 + 8 17 1 0 + 9 18 1 0 + 10 19 1 0 + 11 20 1 0 +M END diff --git a/structures_3d/DWAQDRSOVMLGRQ-UHFFFAOYSA-N.xyz b/structures_3d/DWAQDRSOVMLGRQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..63a27571adb121c9297704b895c06e394436ec94 --- /dev/null +++ b/structures_3d/DWAQDRSOVMLGRQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 3.559544 -0.243197 0.424493 +O 2.425429 -1.030830 0.086637 +C 1.211134 -0.396619 0.070835 +C 0.132803 -1.225527 -0.268746 +C -1.171178 -0.696744 -0.321306 +C -1.357060 0.653800 -0.030605 +C -0.298621 1.501842 0.310734 +C 0.989949 0.951004 0.356066 +N -2.703758 0.912589 -0.152075 +C -3.374281 -0.227375 -0.509262 +C -2.450248 -1.241154 -0.621465 +H 3.476566 0.152791 1.442019 +H 3.712802 0.561017 -0.302695 +H 4.439449 -0.892935 0.391609 +H 0.305214 -2.274537 -0.490761 +H -0.461179 2.551160 0.534131 +H 1.806684 1.614600 0.621596 +H -3.129983 1.815776 0.001530 +H -4.446339 -0.219102 -0.652199 +H -2.666928 -2.266559 -0.890537 diff --git a/structures_3d/DWPIPTNBOVJYAD-UHFFFAOYSA-O.pdb b/structures_3d/DWPIPTNBOVJYAD-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8ee7bcbd944bf14f816e0038efbc73053b792a1c --- /dev/null +++ b/structures_3d/DWPIPTNBOVJYAD-UHFFFAOYSA-O.pdb @@ -0,0 +1,43 @@ +HETATM 1 O1 UNL 1 -1.732 -2.235 -0.874 1.00 0.00 O +HETATM 2 C1 UNL 1 -1.045 -1.082 -0.427 1.00 0.00 C +HETATM 3 C2 UNL 1 0.465 -1.368 -0.511 1.00 0.00 C +HETATM 4 C3 UNL 1 1.242 -0.138 -0.032 1.00 0.00 C +HETATM 5 C4 UNL 1 0.870 0.178 1.427 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.641 0.468 1.519 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.981 1.669 0.617 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.603 1.363 -0.845 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.384 0.125 -1.318 1.00 0.00 C +HETATM 10 C9 UNL 1 0.907 1.069 -0.926 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.421 -0.765 1.031 1.00 0.00 C +HETATM 12 N1 UNL 1 2.700 -0.418 -0.116 1.00 0.00 N1+ +HETATM 13 H1 UNL 1 -2.692 -2.072 -0.828 1.00 0.00 H +HETATM 14 H2 UNL 1 0.739 -1.632 -1.542 1.00 0.00 H +HETATM 15 H3 UNL 1 0.713 -2.252 0.093 1.00 0.00 H +HETATM 16 H4 UNL 1 1.125 -0.666 2.081 1.00 0.00 H +HETATM 17 H5 UNL 1 1.436 1.045 1.791 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.913 0.693 2.556 1.00 0.00 H +HETATM 19 H7 UNL 1 -2.051 1.896 0.686 1.00 0.00 H +HETATM 20 H8 UNL 1 -0.443 2.560 0.963 1.00 0.00 H +HETATM 21 H9 UNL 1 -0.849 2.222 -1.479 1.00 0.00 H +HETATM 22 H10 UNL 1 -1.147 -0.101 -2.366 1.00 0.00 H +HETATM 23 H11 UNL 1 -2.464 0.322 -1.294 1.00 0.00 H +HETATM 24 H12 UNL 1 1.189 0.868 -1.968 1.00 0.00 H +HETATM 25 H13 UNL 1 1.474 1.954 -0.609 1.00 0.00 H +HETATM 26 H14 UNL 1 -2.502 -0.591 1.113 1.00 0.00 H +HETATM 27 H15 UNL 1 -1.211 -1.631 1.673 1.00 0.00 H +HETATM 28 H16 UNL 1 3.265 0.383 0.197 1.00 0.00 H +HETATM 29 H17 UNL 1 2.965 -1.225 0.467 1.00 0.00 H +HETATM 30 H18 UNL 1 2.989 -0.639 -1.079 1.00 0.00 H +CONECT 1 2 13 +CONECT 2 3 9 11 +CONECT 3 4 14 15 +CONECT 4 5 10 12 +CONECT 5 6 16 17 +CONECT 6 7 11 18 +CONECT 7 8 19 20 +CONECT 8 9 10 21 +CONECT 9 22 23 +CONECT 10 24 25 +CONECT 11 26 27 +CONECT 12 28 29 30 +END diff --git a/structures_3d/DWPIPTNBOVJYAD-UHFFFAOYSA-O.sdf b/structures_3d/DWPIPTNBOVJYAD-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0387678470c58b35b0ba3dd952dd23ea6f2d25f0 --- /dev/null +++ b/structures_3d/DWPIPTNBOVJYAD-UHFFFAOYSA-O.sdf @@ -0,0 +1,68 @@ + + RDKit 3D + + 30 32 0 0 0 0 0 0 0 0999 V2000 + -1.7316 -2.2349 -0.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0454 -1.0822 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4650 -1.3684 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2424 -0.1377 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8699 0.1776 1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6407 0.4675 1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9806 1.6688 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6032 1.3630 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3842 0.1251 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9073 1.0692 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4215 -0.7652 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6996 -0.4184 -0.1156 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6922 -2.0719 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7386 -1.6323 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7126 -2.2519 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1252 -0.6658 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4360 1.0446 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9126 0.6933 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0515 1.8963 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4425 2.5598 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8485 2.2220 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1473 -0.1007 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4638 0.3216 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1895 0.8684 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4742 1.9540 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5020 -0.5906 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2114 -1.6309 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2649 0.3827 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9646 -1.2246 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9892 -0.6387 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 6 11 1 0 + 4 12 1 0 + 9 2 1 0 + 11 2 1 0 + 10 4 1 0 + 1 13 1 0 + 3 14 1 0 + 3 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 7 19 1 0 + 7 20 1 0 + 8 21 1 0 + 9 22 1 0 + 9 23 1 0 + 10 24 1 0 + 10 25 1 0 + 11 26 1 0 + 11 27 1 0 + 12 28 1 0 + 12 29 1 0 + 12 30 1 0 +M CHG 1 12 1 +M END diff --git a/structures_3d/DWPIPTNBOVJYAD-UHFFFAOYSA-O.xyz b/structures_3d/DWPIPTNBOVJYAD-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1c350f999ed3e106de2f2521596df72e4979361f --- /dev/null +++ b/structures_3d/DWPIPTNBOVJYAD-UHFFFAOYSA-O.xyz @@ -0,0 +1,32 @@ +30 + +O -1.731629 -2.234871 -0.874248 +C -1.045352 -1.082181 -0.426619 +C 0.465038 -1.368394 -0.511069 +C 1.242443 -0.137668 -0.032425 +C 0.869936 0.177649 1.426906 +C -0.640731 0.467519 1.518698 +C -0.980620 1.668792 0.616693 +C -0.603188 1.363035 -0.844900 +C -1.384159 0.125087 -1.318461 +C 0.907313 1.069215 -0.926267 +C -1.421484 -0.765210 1.031366 +N 2.699639 -0.418363 -0.115626 +H -2.692242 -2.071905 -0.827753 +H 0.738598 -1.632345 -1.541875 +H 0.712627 -2.251871 0.093276 +H 1.125168 -0.665751 2.081437 +H 1.436045 1.044586 1.791257 +H -0.912608 0.693321 2.555708 +H -2.051484 1.896321 0.685889 +H -0.442502 2.559792 0.962821 +H -0.848520 2.222028 -1.479119 +H -1.147287 -0.100704 -2.366196 +H -2.463805 0.321550 -1.294121 +H 1.189486 0.868445 -1.967876 +H 1.474169 1.953971 -0.608946 +H -2.502045 -0.590569 1.113313 +H -1.211446 -1.630933 1.672650 +H 3.264891 0.382720 0.196870 +H 2.964592 -1.224566 0.467457 +H 2.989158 -0.638700 -1.078840 diff --git a/structures_3d/DXSUZPPPVOAOGM-XJKUUVBXSA-N.pdb b/structures_3d/DXSUZPPPVOAOGM-XJKUUVBXSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..69867bdac305d73cc782558e02813a4f19b000c0 --- /dev/null +++ b/structures_3d/DXSUZPPPVOAOGM-XJKUUVBXSA-N.pdb @@ -0,0 +1,240 @@ +HETATM 1 C1 UNL 1 4.174 3.757 4.094 1.00 0.00 C +HETATM 2 O1 UNL 1 4.334 2.384 3.762 1.00 0.00 O +HETATM 3 C2 UNL 1 3.342 1.894 2.855 1.00 0.00 C +HETATM 4 C3 UNL 1 3.522 2.355 1.388 1.00 0.00 C +HETATM 5 O2 UNL 1 3.052 3.705 1.329 1.00 0.00 O +HETATM 6 C4 UNL 1 3.236 4.380 0.087 1.00 0.00 C +HETATM 7 O3 UNL 1 2.016 5.045 -0.300 1.00 0.00 O +HETATM 8 C5 UNL 1 0.895 4.176 -0.358 1.00 0.00 C +HETATM 9 C6 UNL 1 0.079 4.236 0.903 1.00 0.00 C +HETATM 10 C7 UNL 1 -1.208 3.571 0.806 1.00 0.00 C +HETATM 11 C8 UNL 1 -1.604 3.125 -0.578 1.00 0.00 C +HETATM 12 O4 UNL 1 -1.296 4.117 -1.581 1.00 0.00 O +HETATM 13 C9 UNL 1 0.021 4.547 -1.516 1.00 0.00 C +HETATM 14 O5 UNL 1 -2.940 2.652 -0.649 1.00 0.00 O +HETATM 15 C10 UNL 1 -3.996 3.605 -0.459 1.00 0.00 C +HETATM 16 C11 UNL 1 -5.057 3.322 -1.557 1.00 0.00 C +HETATM 17 O6 UNL 1 -5.518 4.583 -2.109 1.00 0.00 O +HETATM 18 C12 UNL 1 -4.620 5.090 -3.099 1.00 0.00 C +HETATM 19 C13 UNL 1 -6.294 2.545 -1.028 1.00 0.00 C +HETATM 20 O7 UNL 1 -7.053 1.858 -2.051 1.00 0.00 O +HETATM 21 C14 UNL 1 -7.526 2.697 -3.095 1.00 0.00 C +HETATM 22 C15 UNL 1 -5.839 1.520 0.033 1.00 0.00 C +HETATM 23 O8 UNL 1 -5.206 2.133 1.150 1.00 0.00 O +HETATM 24 C16 UNL 1 -4.575 3.403 0.956 1.00 0.00 C +HETATM 25 C17 UNL 1 -5.497 4.547 1.410 1.00 0.00 C +HETATM 26 O9 UNL 1 -4.770 5.774 1.444 1.00 0.00 O +HETATM 27 C18 UNL 1 -5.632 6.893 1.606 1.00 0.00 C +HETATM 28 O10 UNL 1 -5.098 0.489 -0.629 1.00 0.00 O +HETATM 29 C19 UNL 1 -4.003 -0.135 0.027 1.00 0.00 C +HETATM 30 C20 UNL 1 -4.441 -1.113 1.158 1.00 0.00 C +HETATM 31 O11 UNL 1 -4.712 -0.355 2.349 1.00 0.00 O +HETATM 32 C21 UNL 1 -5.737 -0.920 3.152 1.00 0.00 C +HETATM 33 C22 UNL 1 -3.332 -2.155 1.482 1.00 0.00 C +HETATM 34 O12 UNL 1 -3.652 -3.408 0.850 1.00 0.00 O +HETATM 35 C23 UNL 1 -4.548 -4.213 1.601 1.00 0.00 C +HETATM 36 C24 UNL 1 -1.972 -1.621 0.949 1.00 0.00 C +HETATM 37 O13 UNL 1 -1.942 -1.424 -0.461 1.00 0.00 O +HETATM 38 C25 UNL 1 -3.190 -0.955 -1.011 1.00 0.00 C +HETATM 39 C26 UNL 1 -2.837 -0.235 -2.329 1.00 0.00 C +HETATM 40 O14 UNL 1 -3.920 0.222 -3.134 1.00 0.00 O +HETATM 41 C27 UNL 1 -4.777 -0.810 -3.591 1.00 0.00 C +HETATM 42 O15 UNL 1 -0.796 -2.267 1.417 1.00 0.00 O +HETATM 43 C28 UNL 1 -0.571 -3.672 1.152 1.00 0.00 C +HETATM 44 C29 UNL 1 -0.240 -3.917 -0.345 1.00 0.00 C +HETATM 45 O16 UNL 1 -1.436 -4.515 -0.914 1.00 0.00 O +HETATM 46 C30 UNL 1 -1.590 -4.299 -2.308 1.00 0.00 C +HETATM 47 C31 UNL 1 0.969 -4.853 -0.560 1.00 0.00 C +HETATM 48 O17 UNL 1 1.300 -4.922 -1.971 1.00 0.00 O +HETATM 49 C32 UNL 1 2.169 -6.001 -2.283 1.00 0.00 C +HETATM 50 C33 UNL 1 2.182 -4.390 0.307 1.00 0.00 C +HETATM 51 O18 UNL 1 1.846 -3.712 1.507 1.00 0.00 O +HETATM 52 C34 UNL 1 0.593 -4.019 2.102 1.00 0.00 C +HETATM 53 C35 UNL 1 0.556 -5.401 2.772 1.00 0.00 C +HETATM 54 O19 UNL 1 0.446 -6.467 1.839 1.00 0.00 O +HETATM 55 C36 UNL 1 0.433 -7.738 2.479 1.00 0.00 C +HETATM 56 O20 UNL 1 3.036 -3.593 -0.542 1.00 0.00 O +HETATM 57 C37 UNL 1 3.644 -2.435 0.033 1.00 0.00 C +HETATM 58 C38 UNL 1 4.955 -2.752 0.776 1.00 0.00 C +HETATM 59 O21 UNL 1 4.694 -3.628 1.890 1.00 0.00 O +HETATM 60 C39 UNL 1 5.869 -4.245 2.399 1.00 0.00 C +HETATM 61 C40 UNL 1 5.643 -1.448 1.258 1.00 0.00 C +HETATM 62 O22 UNL 1 7.028 -1.559 0.857 1.00 0.00 O +HETATM 63 C41 UNL 1 7.925 -0.850 1.703 1.00 0.00 C +HETATM 64 C42 UNL 1 4.927 -0.198 0.670 1.00 0.00 C +HETATM 65 O23 UNL 1 4.762 -0.313 -0.735 1.00 0.00 O +HETATM 66 C43 UNL 1 3.997 -1.475 -1.130 1.00 0.00 C +HETATM 67 C44 UNL 1 2.722 -1.019 -1.867 1.00 0.00 C +HETATM 68 O24 UNL 1 3.010 -0.621 -3.215 1.00 0.00 O +HETATM 69 C45 UNL 1 2.998 -1.722 -4.118 1.00 0.00 C +HETATM 70 O25 UNL 1 5.626 0.987 1.052 1.00 0.00 O +HETATM 71 C46 UNL 1 4.972 2.256 0.879 1.00 0.00 C +HETATM 72 C47 UNL 1 5.135 2.801 -0.569 1.00 0.00 C +HETATM 73 O26 UNL 1 6.260 3.712 -0.642 1.00 0.00 O +HETATM 74 C48 UNL 1 7.513 3.036 -0.610 1.00 0.00 C +HETATM 75 C49 UNL 1 3.896 3.570 -1.065 1.00 0.00 C +HETATM 76 O27 UNL 1 2.966 2.629 -1.631 1.00 0.00 O +HETATM 77 C50 UNL 1 3.118 2.484 -3.039 1.00 0.00 C +HETATM 78 H1 UNL 1 3.142 3.979 4.380 1.00 0.00 H +HETATM 79 H2 UNL 1 4.487 4.395 3.264 1.00 0.00 H +HETATM 80 H3 UNL 1 4.822 3.976 4.945 1.00 0.00 H +HETATM 81 H4 UNL 1 3.402 0.804 2.914 1.00 0.00 H +HETATM 82 H5 UNL 1 2.346 2.173 3.223 1.00 0.00 H +HETATM 83 H6 UNL 1 2.848 1.743 0.778 1.00 0.00 H +HETATM 84 H7 UNL 1 3.930 5.196 0.321 1.00 0.00 H +HETATM 85 H8 UNL 1 1.192 3.134 -0.487 1.00 0.00 H +HETATM 86 H9 UNL 1 0.546 4.375 1.868 1.00 0.00 H +HETATM 87 H10 UNL 1 -1.578 3.057 1.682 1.00 0.00 H +HETATM 88 H11 UNL 1 -1.004 2.237 -0.817 1.00 0.00 H +HETATM 89 H12 UNL 1 0.303 5.187 -2.336 1.00 0.00 H +HETATM 90 H13 UNL 1 -3.596 4.619 -0.554 1.00 0.00 H +HETATM 91 H14 UNL 1 -4.615 2.738 -2.376 1.00 0.00 H +HETATM 92 H15 UNL 1 -4.506 4.376 -3.920 1.00 0.00 H +HETATM 93 H16 UNL 1 -3.646 5.324 -2.667 1.00 0.00 H +HETATM 94 H17 UNL 1 -5.048 6.013 -3.502 1.00 0.00 H +HETATM 95 H18 UNL 1 -6.998 3.246 -0.566 1.00 0.00 H +HETATM 96 H19 UNL 1 -7.987 3.607 -2.700 1.00 0.00 H +HETATM 97 H20 UNL 1 -8.282 2.143 -3.657 1.00 0.00 H +HETATM 98 H21 UNL 1 -6.714 2.938 -3.784 1.00 0.00 H +HETATM 99 H22 UNL 1 -6.732 1.017 0.425 1.00 0.00 H +HETATM 100 H23 UNL 1 -3.743 3.402 1.666 1.00 0.00 H +HETATM 101 H24 UNL 1 -6.369 4.653 0.761 1.00 0.00 H +HETATM 102 H25 UNL 1 -5.878 4.332 2.418 1.00 0.00 H +HETATM 103 H26 UNL 1 -6.259 7.012 0.718 1.00 0.00 H +HETATM 104 H27 UNL 1 -5.017 7.788 1.717 1.00 0.00 H +HETATM 105 H28 UNL 1 -6.255 6.777 2.498 1.00 0.00 H +HETATM 106 H29 UNL 1 -3.358 0.635 0.459 1.00 0.00 H +HETATM 107 H30 UNL 1 -5.365 -1.602 0.828 1.00 0.00 H +HETATM 108 H31 UNL 1 -5.863 -0.294 4.039 1.00 0.00 H +HETATM 109 H32 UNL 1 -5.468 -1.930 3.475 1.00 0.00 H +HETATM 110 H33 UNL 1 -6.684 -0.939 2.602 1.00 0.00 H +HETATM 111 H34 UNL 1 -3.227 -2.320 2.561 1.00 0.00 H +HETATM 112 H35 UNL 1 -4.138 -4.421 2.594 1.00 0.00 H +HETATM 113 H36 UNL 1 -4.679 -5.162 1.074 1.00 0.00 H +HETATM 114 H37 UNL 1 -5.525 -3.731 1.687 1.00 0.00 H +HETATM 115 H38 UNL 1 -1.850 -0.621 1.383 1.00 0.00 H +HETATM 116 H39 UNL 1 -3.776 -1.843 -1.281 1.00 0.00 H +HETATM 117 H40 UNL 1 -2.207 0.631 -2.110 1.00 0.00 H +HETATM 118 H41 UNL 1 -2.205 -0.889 -2.944 1.00 0.00 H +HETATM 119 H42 UNL 1 -5.380 -1.209 -2.772 1.00 0.00 H +HETATM 120 H43 UNL 1 -4.204 -1.614 -4.064 1.00 0.00 H +HETATM 121 H44 UNL 1 -5.459 -0.386 -4.333 1.00 0.00 H +HETATM 122 H45 UNL 1 -1.457 -4.225 1.480 1.00 0.00 H +HETATM 123 H46 UNL 1 -0.050 -2.964 -0.854 1.00 0.00 H +HETATM 124 H47 UNL 1 -1.454 -3.247 -2.569 1.00 0.00 H +HETATM 125 H48 UNL 1 -0.909 -4.927 -2.886 1.00 0.00 H +HETATM 126 H49 UNL 1 -2.609 -4.589 -2.578 1.00 0.00 H +HETATM 127 H50 UNL 1 0.650 -5.858 -0.283 1.00 0.00 H +HETATM 128 H51 UNL 1 3.124 -5.909 -1.762 1.00 0.00 H +HETATM 129 H52 UNL 1 2.363 -5.980 -3.359 1.00 0.00 H +HETATM 130 H53 UNL 1 1.695 -6.955 -2.033 1.00 0.00 H +HETATM 131 H54 UNL 1 2.772 -5.273 0.577 1.00 0.00 H +HETATM 132 H55 UNL 1 0.542 -3.323 2.950 1.00 0.00 H +HETATM 133 H56 UNL 1 1.475 -5.540 3.353 1.00 0.00 H +HETATM 134 H57 UNL 1 -0.303 -5.443 3.452 1.00 0.00 H +HETATM 135 H58 UNL 1 1.376 -7.906 3.008 1.00 0.00 H +HETATM 136 H59 UNL 1 -0.410 -7.810 3.173 1.00 0.00 H +HETATM 137 H60 UNL 1 0.321 -8.506 1.710 1.00 0.00 H +HETATM 138 H61 UNL 1 2.928 -1.935 0.696 1.00 0.00 H +HETATM 139 H62 UNL 1 5.603 -3.306 0.080 1.00 0.00 H +HETATM 140 H63 UNL 1 6.404 -4.783 1.611 1.00 0.00 H +HETATM 141 H64 UNL 1 6.525 -3.508 2.866 1.00 0.00 H +HETATM 142 H65 UNL 1 5.568 -4.965 3.166 1.00 0.00 H +HETATM 143 H66 UNL 1 5.603 -1.384 2.353 1.00 0.00 H +HETATM 144 H67 UNL 1 7.815 0.229 1.592 1.00 0.00 H +HETATM 145 H68 UNL 1 8.945 -1.114 1.408 1.00 0.00 H +HETATM 146 H69 UNL 1 7.787 -1.141 2.749 1.00 0.00 H +HETATM 147 H70 UNL 1 3.934 -0.152 1.119 1.00 0.00 H +HETATM 148 H71 UNL 1 4.635 -2.011 -1.842 1.00 0.00 H +HETATM 149 H72 UNL 1 2.310 -0.138 -1.366 1.00 0.00 H +HETATM 150 H73 UNL 1 1.940 -1.785 -1.878 1.00 0.00 H +HETATM 151 H74 UNL 1 2.010 -2.193 -4.137 1.00 0.00 H +HETATM 152 H75 UNL 1 3.219 -1.342 -5.120 1.00 0.00 H +HETATM 153 H76 UNL 1 3.763 -2.461 -3.855 1.00 0.00 H +HETATM 154 H77 UNL 1 5.561 2.934 1.510 1.00 0.00 H +HETATM 155 H78 UNL 1 5.339 1.981 -1.266 1.00 0.00 H +HETATM 156 H79 UNL 1 8.302 3.781 -0.745 1.00 0.00 H +HETATM 157 H80 UNL 1 7.672 2.545 0.354 1.00 0.00 H +HETATM 158 H81 UNL 1 7.581 2.307 -1.423 1.00 0.00 H +HETATM 159 H82 UNL 1 4.170 4.297 -1.840 1.00 0.00 H +HETATM 160 H83 UNL 1 4.083 2.029 -3.279 1.00 0.00 H +HETATM 161 H84 UNL 1 2.314 1.841 -3.406 1.00 0.00 H +HETATM 162 H85 UNL 1 3.021 3.452 -3.540 1.00 0.00 H +CONECT 1 2 78 79 80 +CONECT 2 3 +CONECT 3 4 81 82 +CONECT 4 5 71 83 +CONECT 5 6 +CONECT 6 7 75 84 +CONECT 7 8 +CONECT 8 9 13 85 +CONECT 9 10 86 +CONECT 10 11 87 +CONECT 11 12 14 88 +CONECT 12 13 +CONECT 13 89 +CONECT 14 15 +CONECT 15 16 24 90 +CONECT 16 17 19 91 +CONECT 17 18 +CONECT 18 92 93 94 +CONECT 19 20 22 95 +CONECT 20 21 +CONECT 21 96 97 98 +CONECT 22 23 28 99 +CONECT 23 24 +CONECT 24 25 100 +CONECT 25 26 101 102 +CONECT 26 27 +CONECT 27 103 104 105 +CONECT 28 29 +CONECT 29 30 38 106 +CONECT 30 31 33 107 +CONECT 31 32 +CONECT 32 108 109 110 +CONECT 33 34 36 111 +CONECT 34 35 +CONECT 35 112 113 114 +CONECT 36 37 42 115 +CONECT 37 38 +CONECT 38 39 116 +CONECT 39 40 117 118 +CONECT 40 41 +CONECT 41 119 120 121 +CONECT 42 43 +CONECT 43 44 52 122 +CONECT 44 45 47 123 +CONECT 45 46 +CONECT 46 124 125 126 +CONECT 47 48 50 127 +CONECT 48 49 +CONECT 49 128 129 130 +CONECT 50 51 56 131 +CONECT 51 52 +CONECT 52 53 132 +CONECT 53 54 133 134 +CONECT 54 55 +CONECT 55 135 136 137 +CONECT 56 57 +CONECT 57 58 66 138 +CONECT 58 59 61 139 +CONECT 59 60 +CONECT 60 140 141 142 +CONECT 61 62 64 143 +CONECT 62 63 +CONECT 63 144 145 146 +CONECT 64 65 70 147 +CONECT 65 66 +CONECT 66 67 148 +CONECT 67 68 149 150 +CONECT 68 69 +CONECT 69 151 152 153 +CONECT 70 71 +CONECT 71 72 154 +CONECT 72 73 75 155 +CONECT 73 74 +CONECT 74 156 157 158 +CONECT 75 76 159 +CONECT 76 77 +CONECT 77 160 161 162 +END diff --git a/structures_3d/DXSUZPPPVOAOGM-XJKUUVBXSA-N.sdf b/structures_3d/DXSUZPPPVOAOGM-XJKUUVBXSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9ffc33db2f8bd29ca5a38e7c3599e45ffaf66bc3 --- /dev/null +++ b/structures_3d/DXSUZPPPVOAOGM-XJKUUVBXSA-N.sdf @@ -0,0 +1,336 @@ + + RDKit 3D + +162168 0 0 0 0 0 0 0 0999 V2000 + 4.1739 3.7573 4.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3336 2.3835 3.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3418 1.8939 2.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5220 2.3546 1.3880 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0525 3.7050 1.3288 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2357 4.3796 0.0873 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0157 5.0446 -0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8950 4.1763 -0.3578 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0795 4.2358 0.9033 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.2075 3.5713 0.8065 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.6039 3.1254 -0.5782 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2959 4.1167 -1.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0209 4.5467 -1.5155 C 0 0 0 0 0 3 0 0 0 0 0 0 + -2.9397 2.6523 -0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9959 3.6048 -0.4589 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.0566 3.3220 -1.5574 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.5178 4.5830 -2.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6205 5.0900 -3.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2944 2.5453 -1.0283 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.0531 1.8579 -2.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5260 2.6966 -3.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8391 1.5196 0.0328 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.2061 2.1330 1.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5746 3.4032 0.9559 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.4968 4.5474 1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7701 5.7740 1.4437 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6318 6.8930 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0985 0.4891 -0.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0029 -0.1350 0.0267 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.4411 -1.1132 1.1578 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.7125 -0.3549 2.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7373 -0.9203 3.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3316 -2.1553 1.4817 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.6522 -3.4076 0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5481 -4.2125 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9720 -1.6209 0.9488 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9425 -1.4240 -0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1897 -0.9547 -1.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.8366 -0.2348 -2.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9199 0.2222 -3.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7769 -0.8105 -3.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7960 -2.2671 1.4171 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5711 -3.6723 1.1519 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2401 -3.9174 -0.3454 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4361 -4.5152 -0.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5900 -4.2986 -2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9693 -4.8528 -0.5598 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3000 -4.9219 -1.9712 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1687 -6.0014 -2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1821 -4.3899 0.3070 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8459 -3.7116 1.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5928 -4.0186 2.1015 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5565 -5.4010 2.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4460 -6.4668 1.8385 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4327 -7.7378 2.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0361 -3.5926 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6442 -2.4346 0.0329 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9550 -2.7524 0.7759 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.6941 -3.6283 1.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8695 -4.2448 2.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6428 -1.4476 1.2584 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.0283 -1.5594 0.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9249 -0.8502 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9272 -0.1977 0.6696 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.7621 -0.3134 -0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9973 -1.4747 -1.1296 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.7221 -1.0191 -1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0100 -0.6213 -3.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9981 -1.7216 -4.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6264 0.9867 1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9716 2.2563 0.8788 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1351 2.8012 -0.5692 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.2597 3.7117 -0.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5131 3.0363 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8961 3.5696 -1.0650 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9656 2.6288 -1.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1176 2.4839 -3.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1416 3.9791 4.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4871 4.3954 3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8221 3.9762 4.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4018 0.8041 2.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3461 2.1727 3.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8477 1.7431 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9300 5.1958 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1923 3.1341 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5464 4.3746 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5778 3.0575 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0037 2.2372 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3028 5.1867 -2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5957 4.6187 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6154 2.7382 -2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5058 4.3763 -3.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 5.3242 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0481 6.0126 -3.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9976 3.2463 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9871 3.6073 -2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2823 2.1428 -3.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7140 2.9381 -3.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7316 1.0167 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7432 3.4020 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3690 4.6530 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8776 4.3322 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2594 7.0122 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0167 7.7885 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2545 6.7766 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3576 0.6350 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3648 -1.6020 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8631 -0.2937 4.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4680 -1.9301 3.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6835 -0.9387 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2266 -2.3205 2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1380 -4.4212 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6788 -5.1619 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5252 -3.7308 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8499 -0.6207 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7762 -1.8434 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2065 0.6308 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2052 -0.8887 -2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3799 -1.2089 -2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2045 -1.6141 -4.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4591 -0.3859 -4.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4571 -4.2246 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0496 -2.9636 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4538 -3.2466 -2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9086 -4.9268 -2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6087 -4.5886 -2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6499 -5.8583 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1244 -5.9095 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3635 -5.9804 -3.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6949 -6.9553 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7716 -5.2732 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5416 -3.3227 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4755 -5.5396 3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3025 -5.4426 3.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3759 -7.9064 3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4105 -7.8096 3.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3209 -8.5062 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9281 -1.9352 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6031 -3.3055 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4043 -4.7828 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5251 -3.5077 2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5681 -4.9654 3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6031 -1.3836 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8151 0.2293 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9452 -1.1138 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7872 -1.1410 2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9344 -0.1516 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6347 -2.0114 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3096 -0.1376 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9397 -1.7848 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0102 -2.1929 -4.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2190 -1.3417 -5.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7630 -2.4611 -3.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5611 2.9337 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3393 1.9814 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3019 3.7808 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6717 2.5454 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5807 2.3071 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1698 4.2973 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0826 2.0288 -3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3140 1.8412 -3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0207 3.4523 -3.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 11 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 16 19 1 0 + 19 20 1 0 + 20 21 1 0 + 19 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 22 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 30 33 1 0 + 33 34 1 0 + 34 35 1 0 + 33 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 36 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 44 47 1 0 + 47 48 1 0 + 48 49 1 0 + 47 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 50 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 58 61 1 0 + 61 62 1 0 + 62 63 1 0 + 61 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 64 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 72 75 1 0 + 75 76 1 0 + 76 77 1 0 + 71 4 1 0 + 75 6 1 0 + 13 8 1 0 + 24 15 1 0 + 38 29 1 0 + 52 43 1 0 + 66 57 1 0 + 1 78 1 0 + 1 79 1 0 + 1 80 1 0 + 3 81 1 0 + 3 82 1 0 + 4 83 1 6 + 6 84 1 1 + 8 85 1 6 + 9 86 1 0 + 10 87 1 0 + 11 88 1 6 + 13 89 1 0 + 15 90 1 1 + 16 91 1 6 + 18 92 1 0 + 18 93 1 0 + 18 94 1 0 + 19 95 1 1 + 21 96 1 0 + 21 97 1 0 + 21 98 1 0 + 22 99 1 1 + 24100 1 1 + 25101 1 0 + 25102 1 0 + 27103 1 0 + 27104 1 0 + 27105 1 0 + 29106 1 1 + 30107 1 6 + 32108 1 0 + 32109 1 0 + 32110 1 0 + 33111 1 1 + 35112 1 0 + 35113 1 0 + 35114 1 0 + 36115 1 1 + 38116 1 6 + 39117 1 0 + 39118 1 0 + 41119 1 0 + 41120 1 0 + 41121 1 0 + 43122 1 1 + 44123 1 6 + 46124 1 0 + 46125 1 0 + 46126 1 0 + 47127 1 1 + 49128 1 0 + 49129 1 0 + 49130 1 0 + 50131 1 1 + 52132 1 1 + 53133 1 0 + 53134 1 0 + 55135 1 0 + 55136 1 0 + 55137 1 0 + 57138 1 1 + 58139 1 6 + 60140 1 0 + 60141 1 0 + 60142 1 0 + 61143 1 1 + 63144 1 0 + 63145 1 0 + 63146 1 0 + 64147 1 1 + 66148 1 6 + 67149 1 0 + 67150 1 0 + 69151 1 0 + 69152 1 0 + 69153 1 0 + 71154 1 1 + 72155 1 6 + 74156 1 0 + 74157 1 0 + 74158 1 0 + 75159 1 6 + 77160 1 0 + 77161 1 0 + 77162 1 0 +M RAD 3 9 2 10 2 13 2 +M END diff --git a/structures_3d/DXSUZPPPVOAOGM-XJKUUVBXSA-N.xyz b/structures_3d/DXSUZPPPVOAOGM-XJKUUVBXSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f52ea9db2f74be6ddfd67323a54f23c73db2ce7c --- /dev/null +++ b/structures_3d/DXSUZPPPVOAOGM-XJKUUVBXSA-N.xyz @@ -0,0 +1,164 @@ +162 + +C 4.173861 3.757304 4.093566 +O 4.333558 2.383531 3.761972 +C 3.341836 1.893925 2.854895 +C 3.522005 2.354613 1.388002 +O 3.052468 3.704982 1.328770 +C 3.235725 4.379587 0.087296 +O 2.015710 5.044621 -0.299974 +C 0.895007 4.176269 -0.357848 +C 0.079487 4.235786 0.903329 +C -1.207534 3.571283 0.806478 +C -1.603916 3.125376 -0.578159 +O -1.295887 4.116692 -1.580987 +C 0.020854 4.546748 -1.515540 +O -2.939687 2.652290 -0.649154 +C -3.995878 3.604795 -0.458905 +C -5.056614 3.322047 -1.557432 +O -5.517771 4.583031 -2.109104 +C -4.620464 5.090036 -3.099327 +C -6.294396 2.545281 -1.028313 +O -7.053107 1.857931 -2.051064 +C -7.525992 2.696613 -3.094578 +C -5.839138 1.519606 0.032754 +O -5.206068 2.133028 1.150435 +C -4.574610 3.403222 0.955876 +C -5.496776 4.547414 1.410215 +O -4.770067 5.773960 1.443685 +C -5.631783 6.893047 1.605549 +O -5.098478 0.489106 -0.629220 +C -4.002896 -0.134958 0.026734 +C -4.441098 -1.113186 1.157802 +O -4.712464 -0.354925 2.349239 +C -5.737317 -0.920252 3.152045 +C -3.331620 -2.155317 1.481745 +O -3.652189 -3.407639 0.849966 +C -4.548124 -4.212523 1.601208 +C -1.972000 -1.620866 0.948839 +O -1.942492 -1.423971 -0.461049 +C -3.189676 -0.954750 -1.011042 +C -2.836567 -0.234770 -2.328825 +O -3.919917 0.222205 -3.134416 +C -4.776924 -0.810472 -3.591315 +O -0.796013 -2.267142 1.417099 +C -0.571073 -3.672345 1.151885 +C -0.240052 -3.917393 -0.345367 +O -1.436064 -4.515166 -0.913982 +C -1.589973 -4.298566 -2.307784 +C 0.969347 -4.852786 -0.559752 +O 1.300018 -4.921858 -1.971241 +C 2.168675 -6.001449 -2.282946 +C 2.182075 -4.389892 0.306977 +O 1.845899 -3.711639 1.506531 +C 0.592841 -4.018644 2.101523 +C 0.556461 -5.400982 2.771563 +O 0.445988 -6.466849 1.838548 +C 0.432745 -7.737766 2.479004 +O 3.036072 -3.592580 -0.542123 +C 3.644224 -2.434605 0.032899 +C 4.955016 -2.752435 0.775894 +O 4.694073 -3.628284 1.890427 +C 5.869486 -4.244807 2.398506 +C 5.642753 -1.447576 1.258426 +O 7.028289 -1.559383 0.857033 +C 7.924898 -0.850195 1.703155 +C 4.927240 -0.197723 0.669587 +O 4.762133 -0.313362 -0.734516 +C 3.997345 -1.474659 -1.129586 +C 2.722121 -1.019083 -1.867367 +O 3.010023 -0.621268 -3.215437 +C 2.998077 -1.721598 -4.118311 +O 5.626369 0.986652 1.051986 +C 4.971594 2.256269 0.878775 +C 5.135076 2.801180 -0.569160 +O 6.259691 3.711707 -0.642456 +C 7.513095 3.036332 -0.609502 +C 3.896086 3.569622 -1.065048 +O 2.965559 2.628756 -1.630755 +C 3.117570 2.483862 -3.038847 +H 3.141628 3.979140 4.379557 +H 4.487141 4.395420 3.264221 +H 4.822070 3.976190 4.945396 +H 3.401788 0.804147 2.914362 +H 2.346057 2.172697 3.223493 +H 2.847716 1.743113 0.778281 +H 3.929968 5.195796 0.320873 +H 1.192275 3.134082 -0.486606 +H 0.546354 4.374567 1.868243 +H -1.577846 3.057454 1.682056 +H -1.003748 2.237211 -0.817399 +H 0.302843 5.186745 -2.335520 +H -3.595735 4.618651 -0.553877 +H -4.615377 2.738228 -2.375562 +H -4.505761 4.376289 -3.920152 +H -3.646390 5.324245 -2.666506 +H -5.048102 6.012619 -3.501559 +H -6.997628 3.246303 -0.566358 +H -7.987116 3.607314 -2.700427 +H -8.282341 2.142775 -3.656942 +H -6.713971 2.938137 -3.784330 +H -6.731625 1.016725 0.425029 +H -3.743182 3.402015 1.665537 +H -6.369019 4.653023 0.761263 +H -5.877570 4.332187 2.417754 +H -6.259366 7.012227 0.718472 +H -5.016726 7.788497 1.716831 +H -6.254507 6.776583 2.498449 +H -3.357648 0.635046 0.459053 +H -5.364835 -1.601983 0.827551 +H -5.863068 -0.293747 4.038830 +H -5.467971 -1.930089 3.475398 +H -6.683541 -0.938653 2.602039 +H -3.226646 -2.320454 2.561292 +H -4.138046 -4.421228 2.594495 +H -4.678785 -5.161856 1.074058 +H -5.525179 -3.730779 1.687256 +H -1.849910 -0.620734 1.383273 +H -3.776211 -1.843444 -1.280753 +H -2.206520 0.630780 -2.110412 +H -2.205232 -0.888668 -2.943644 +H -5.379858 -1.208889 -2.772003 +H -4.204483 -1.614126 -4.063844 +H -5.459066 -0.385939 -4.333202 +H -1.457147 -4.224620 1.480455 +H -0.049616 -2.963626 -0.853862 +H -1.453814 -3.246579 -2.569218 +H -0.908594 -4.926769 -2.885678 +H -2.608730 -4.588634 -2.578384 +H 0.649943 -5.858317 -0.283092 +H 3.124380 -5.909458 -1.761861 +H 2.363485 -5.980402 -3.358600 +H 1.694871 -6.955257 -2.032992 +H 2.771560 -5.273178 0.576951 +H 0.541561 -3.322652 2.950211 +H 1.475488 -5.539569 3.352814 +H -0.302532 -5.442623 3.451996 +H 1.375921 -7.906434 3.008307 +H -0.410483 -7.809550 3.172925 +H 0.320853 -8.506197 1.709993 +H 2.928093 -1.935159 0.695635 +H 5.603057 -3.305538 0.080332 +H 6.404293 -4.782817 1.611201 +H 6.525069 -3.507690 2.865846 +H 5.568057 -4.965430 3.165672 +H 5.603088 -1.383570 2.353179 +H 7.815103 0.229314 1.592328 +H 8.945165 -1.113800 1.407625 +H 7.787194 -1.140975 2.748824 +H 3.934369 -0.151618 1.119064 +H 4.634684 -2.011364 -1.842417 +H 2.309576 -0.137606 -1.366362 +H 1.939740 -1.784834 -1.878490 +H 2.010229 -2.192918 -4.136656 +H 3.218965 -1.341730 -5.119699 +H 3.763021 -2.461125 -3.854926 +H 5.561136 2.933686 1.510245 +H 5.339284 1.981434 -1.266007 +H 8.301908 3.780807 -0.745013 +H 7.671667 2.545416 0.354024 +H 7.580655 2.307080 -1.423243 +H 4.169768 4.297348 -1.839619 +H 4.082561 2.028810 -3.278755 +H 2.313961 1.841193 -3.406210 +H 3.020656 3.452286 -3.540292 diff --git a/structures_3d/DXYQIGZZWYBXSD-JSGCOSHPSA-N.pdb b/structures_3d/DXYQIGZZWYBXSD-JSGCOSHPSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8f379ceb7b764f35d51fd584522d27be96a242c1 --- /dev/null +++ b/structures_3d/DXYQIGZZWYBXSD-JSGCOSHPSA-N.pdb @@ -0,0 +1,61 @@ +HETATM 1 C1 UNL 1 -3.853 -0.567 1.636 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.748 -0.167 0.465 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.803 0.617 -0.444 1.00 0.00 C +HETATM 4 N1 UNL 1 -2.490 0.031 -0.185 1.00 0.00 N +HETATM 5 C4 UNL 1 -2.516 -0.854 0.968 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.440 0.235 -1.056 1.00 0.00 C +HETATM 7 O1 UNL 1 -1.583 0.926 -2.068 1.00 0.00 O +HETATM 8 C6 UNL 1 -0.092 -0.444 -0.718 1.00 0.00 C +HETATM 9 C7 UNL 1 1.035 0.185 -1.566 1.00 0.00 C +HETATM 10 C8 UNL 1 2.405 -0.297 -1.185 1.00 0.00 C +HETATM 11 C9 UNL 1 3.181 -1.201 -1.883 1.00 0.00 C +HETATM 12 N2 UNL 1 4.358 -1.372 -1.206 1.00 0.00 N +HETATM 13 C10 UNL 1 4.372 -0.596 -0.072 1.00 0.00 C +HETATM 14 C11 UNL 1 5.358 -0.453 0.912 1.00 0.00 C +HETATM 15 C12 UNL 1 5.100 0.428 1.966 1.00 0.00 C +HETATM 16 C13 UNL 1 3.904 1.138 2.030 1.00 0.00 C +HETATM 17 C14 UNL 1 2.929 0.983 1.039 1.00 0.00 C +HETATM 18 C15 UNL 1 3.162 0.098 -0.034 1.00 0.00 C +HETATM 19 N3 UNL 1 -0.213 -1.908 -0.947 1.00 0.00 N +HETATM 20 C16 UNL 1 -3.820 2.104 -0.085 1.00 0.00 C +HETATM 21 O2 UNL 1 -3.068 2.696 0.674 1.00 0.00 O +HETATM 22 O3 UNL 1 -4.846 2.764 -0.668 1.00 0.00 O +HETATM 23 H1 UNL 1 -3.754 0.274 2.333 1.00 0.00 H +HETATM 24 H2 UNL 1 -4.238 -1.426 2.192 1.00 0.00 H +HETATM 25 H3 UNL 1 -5.625 0.400 0.790 1.00 0.00 H +HETATM 26 H4 UNL 1 -5.094 -1.071 -0.051 1.00 0.00 H +HETATM 27 H5 UNL 1 -4.055 0.509 -1.505 1.00 0.00 H +HETATM 28 H6 UNL 1 -1.669 -0.667 1.633 1.00 0.00 H +HETATM 29 H7 UNL 1 -2.477 -1.887 0.609 1.00 0.00 H +HETATM 30 H8 UNL 1 0.121 -0.272 0.343 1.00 0.00 H +HETATM 31 H9 UNL 1 1.009 1.278 -1.460 1.00 0.00 H +HETATM 32 H10 UNL 1 0.862 -0.017 -2.632 1.00 0.00 H +HETATM 33 H11 UNL 1 2.997 -1.732 -2.808 1.00 0.00 H +HETATM 34 H12 UNL 1 5.116 -1.975 -1.495 1.00 0.00 H +HETATM 35 H13 UNL 1 6.293 -1.002 0.862 1.00 0.00 H +HETATM 36 H14 UNL 1 5.847 0.562 2.745 1.00 0.00 H +HETATM 37 H15 UNL 1 3.725 1.821 2.857 1.00 0.00 H +HETATM 38 H16 UNL 1 2.002 1.547 1.099 1.00 0.00 H +HETATM 39 H17 UNL 1 -0.378 -2.056 -1.944 1.00 0.00 H +HETATM 40 H18 UNL 1 0.702 -2.324 -0.764 1.00 0.00 H +HETATM 41 H19 UNL 1 -4.717 3.691 -0.377 1.00 0.00 H +CONECT 1 2 5 23 24 +CONECT 2 3 25 26 +CONECT 3 4 20 27 +CONECT 4 5 6 +CONECT 5 28 29 +CONECT 6 7 7 8 +CONECT 8 9 19 30 +CONECT 9 10 31 32 +CONECT 10 11 11 18 +CONECT 11 12 33 +CONECT 12 13 34 +CONECT 13 14 14 18 +CONECT 14 15 35 +CONECT 15 16 16 36 +CONECT 16 17 37 +CONECT 17 18 18 38 +CONECT 19 39 40 +CONECT 20 21 21 22 +CONECT 22 41 +END diff --git a/structures_3d/DXYQIGZZWYBXSD-JSGCOSHPSA-N.sdf b/structures_3d/DXYQIGZZWYBXSD-JSGCOSHPSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0970e2811dfeedbc1ad09f261a50fa62d921817f --- /dev/null +++ b/structures_3d/DXYQIGZZWYBXSD-JSGCOSHPSA-N.sdf @@ -0,0 +1,89 @@ + + RDKit 3D + + 41 43 0 0 0 0 0 0 0 0999 V2000 + -3.8532 -0.5671 1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7476 -0.1672 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8032 0.6172 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4900 0.0313 -0.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5159 -0.8540 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4401 0.2350 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5833 0.9263 -2.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0921 -0.4437 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0347 0.1846 -1.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4049 -0.2965 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1811 -1.2012 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3581 -1.3721 -1.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3718 -0.5956 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3584 -0.4532 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1004 0.4275 1.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9042 1.1376 2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9286 0.9833 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1620 0.0980 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2133 -1.9077 -0.9475 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8204 2.1044 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0677 2.6955 0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8458 2.7642 -0.6677 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7536 0.2739 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2379 -1.4264 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6246 0.4004 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0944 -1.0708 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0547 0.5087 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6690 -0.6671 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4766 -1.8874 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1212 -0.2720 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0091 1.2775 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8621 -0.0165 -2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9971 -1.7325 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1157 -1.9750 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2933 -1.0016 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8470 0.5620 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7247 1.8209 2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0023 1.5471 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3785 -2.0556 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7018 -2.3237 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7166 3.6914 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 8 19 1 0 + 3 20 1 0 + 20 21 2 0 + 20 22 1 0 + 5 1 1 0 + 18 10 1 0 + 18 13 1 0 + 1 23 1 0 + 1 24 1 0 + 2 25 1 0 + 2 26 1 0 + 3 27 1 0 + 5 28 1 0 + 5 29 1 0 + 8 30 1 0 + 9 31 1 0 + 9 32 1 0 + 11 33 1 0 + 12 34 1 0 + 14 35 1 0 + 15 36 1 0 + 16 37 1 0 + 17 38 1 0 + 19 39 1 0 + 19 40 1 0 + 22 41 1 0 +M END diff --git a/structures_3d/DXYQIGZZWYBXSD-JSGCOSHPSA-N.xyz b/structures_3d/DXYQIGZZWYBXSD-JSGCOSHPSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b70be6a7335cb25efc6684c1261c1ef3a74a789e --- /dev/null +++ b/structures_3d/DXYQIGZZWYBXSD-JSGCOSHPSA-N.xyz @@ -0,0 +1,43 @@ +41 + +C -3.853191 -0.567119 1.636066 +C -4.747600 -0.167249 0.465165 +C -3.803223 0.617243 -0.444002 +N -2.489951 0.031331 -0.185010 +C -2.515899 -0.854008 0.967907 +C -1.440065 0.235040 -1.055983 +O -1.583310 0.926337 -2.067805 +C -0.092127 -0.443720 -0.717762 +C 1.034692 0.184583 -1.565767 +C 2.404921 -0.296513 -1.184505 +C 3.181098 -1.201218 -1.883461 +N 4.358139 -1.372078 -1.206148 +C 4.371765 -0.595610 -0.071583 +C 5.358403 -0.453238 0.911589 +C 5.100356 0.427517 1.965869 +C 3.904205 1.137574 2.030443 +C 2.928618 0.983343 1.038657 +C 3.161995 0.098044 -0.034084 +N -0.213339 -1.907725 -0.947471 +C -3.820431 2.104394 -0.085049 +O -3.067669 2.695540 0.674453 +O -4.845805 2.764171 -0.667670 +H -3.753572 0.273861 2.332748 +H -4.237910 -1.426380 2.192250 +H -5.624587 0.400410 0.790215 +H -5.094361 -1.070790 -0.051134 +H -4.054682 0.508714 -1.504832 +H -1.669000 -0.667116 1.632741 +H -2.476601 -1.887380 0.608859 +H 0.121154 -0.271975 0.342689 +H 1.009107 1.277518 -1.460342 +H 0.862075 -0.016503 -2.631959 +H 2.997101 -1.732456 -2.808014 +H 5.115747 -1.975000 -1.495178 +H 6.293276 -1.001615 0.862223 +H 5.846952 0.562017 2.745220 +H 3.724708 1.820856 2.856847 +H 2.002254 1.547077 1.098877 +H -0.378476 -2.055555 -1.944297 +H 0.701832 -2.323717 -0.763813 +H -4.716599 3.691398 -0.376950 diff --git a/structures_3d/DYUCNAMTUNGLAB-UHFFFAOYSA-R.pdb b/structures_3d/DYUCNAMTUNGLAB-UHFFFAOYSA-R.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7272b75f3ec3f229cc58f11c69aed1b13ce7b126 --- /dev/null +++ b/structures_3d/DYUCNAMTUNGLAB-UHFFFAOYSA-R.pdb @@ -0,0 +1,59 @@ +HETATM 1 N1 UNL 1 7.816 0.103 -0.974 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 6.490 0.264 -0.304 1.00 0.00 C +HETATM 3 C2 UNL 1 5.286 0.054 -1.267 1.00 0.00 C +HETATM 4 N2 UNL 1 3.941 0.322 -0.607 1.00 0.00 N1+ +HETATM 5 C3 UNL 1 2.765 0.093 -1.536 1.00 0.00 C +HETATM 6 C4 UNL 1 1.435 0.525 -0.895 1.00 0.00 C +HETATM 7 C5 UNL 1 0.932 -0.415 0.209 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.392 0.031 0.867 1.00 0.00 C +HETATM 9 C7 UNL 1 -1.674 -0.256 0.058 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.927 0.049 0.899 1.00 0.00 C +HETATM 11 N3 UNL 1 -4.194 -0.315 0.142 1.00 0.00 N1+ +HETATM 12 C9 UNL 1 -5.442 -0.140 0.998 1.00 0.00 C +HETATM 13 C10 UNL 1 -6.752 -0.679 0.351 1.00 0.00 C +HETATM 14 N4 UNL 1 -7.405 0.263 -0.609 1.00 0.00 N1+ +HETATM 15 H1 UNL 1 8.585 0.215 -0.287 1.00 0.00 H +HETATM 16 H2 UNL 1 8.019 0.809 -1.704 1.00 0.00 H +HETATM 17 H3 UNL 1 7.984 -0.827 -1.396 1.00 0.00 H +HETATM 18 H4 UNL 1 6.478 1.272 0.120 1.00 0.00 H +HETATM 19 H5 UNL 1 6.466 -0.470 0.509 1.00 0.00 H +HETATM 20 H6 UNL 1 5.356 0.739 -2.119 1.00 0.00 H +HETATM 21 H7 UNL 1 5.261 -0.980 -1.626 1.00 0.00 H +HETATM 22 H8 UNL 1 3.894 1.301 -0.280 1.00 0.00 H +HETATM 23 H9 UNL 1 3.811 -0.269 0.229 1.00 0.00 H +HETATM 24 H10 UNL 1 2.763 -0.970 -1.799 1.00 0.00 H +HETATM 25 H11 UNL 1 2.958 0.691 -2.433 1.00 0.00 H +HETATM 26 H12 UNL 1 0.677 0.560 -1.689 1.00 0.00 H +HETATM 27 H13 UNL 1 1.530 1.545 -0.501 1.00 0.00 H +HETATM 28 H14 UNL 1 1.692 -0.461 1.000 1.00 0.00 H +HETATM 29 H15 UNL 1 0.824 -1.435 -0.182 1.00 0.00 H +HETATM 30 H16 UNL 1 -0.342 1.100 1.109 1.00 0.00 H +HETATM 31 H17 UNL 1 -0.472 -0.500 1.824 1.00 0.00 H +HETATM 32 H18 UNL 1 -1.684 -1.310 -0.241 1.00 0.00 H +HETATM 33 H19 UNL 1 -1.681 0.346 -0.858 1.00 0.00 H +HETATM 34 H20 UNL 1 -2.928 -0.548 1.816 1.00 0.00 H +HETATM 35 H21 UNL 1 -2.997 1.115 1.143 1.00 0.00 H +HETATM 36 H22 UNL 1 -4.098 -1.301 -0.153 1.00 0.00 H +HETATM 37 H23 UNL 1 -4.223 0.252 -0.717 1.00 0.00 H +HETATM 38 H24 UNL 1 -5.253 -0.706 1.916 1.00 0.00 H +HETATM 39 H25 UNL 1 -5.522 0.926 1.230 1.00 0.00 H +HETATM 40 H26 UNL 1 -6.579 -1.616 -0.187 1.00 0.00 H +HETATM 41 H27 UNL 1 -7.496 -0.849 1.135 1.00 0.00 H +HETATM 42 H28 UNL 1 -8.324 -0.134 -0.885 1.00 0.00 H +HETATM 43 H29 UNL 1 -7.654 1.178 -0.197 1.00 0.00 H +HETATM 44 H30 UNL 1 -6.923 0.426 -1.502 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 18 19 +CONECT 3 4 20 21 +CONECT 4 5 22 23 +CONECT 5 6 24 25 +CONECT 6 7 26 27 +CONECT 7 8 28 29 +CONECT 8 9 30 31 +CONECT 9 10 32 33 +CONECT 10 11 34 35 +CONECT 11 12 36 37 +CONECT 12 13 38 39 +CONECT 13 14 40 41 +CONECT 14 42 43 44 +END diff --git a/structures_3d/DYUCNAMTUNGLAB-UHFFFAOYSA-R.sdf b/structures_3d/DYUCNAMTUNGLAB-UHFFFAOYSA-R.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8ca235843d1fcae10a1e47b5db00c25ba203d26c --- /dev/null +++ b/structures_3d/DYUCNAMTUNGLAB-UHFFFAOYSA-R.sdf @@ -0,0 +1,93 @@ + + RDKit 3D + + 44 43 0 0 0 0 0 0 0 0999 V2000 + 7.8157 0.1032 -0.9745 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4902 0.2639 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2863 0.0539 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9412 0.3219 -0.6071 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7654 0.0929 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4354 0.5250 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9317 -0.4155 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3918 0.0309 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6735 -0.2560 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9268 0.0495 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1943 -0.3150 0.1419 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4422 -0.1403 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7517 -0.6788 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4054 0.2625 -0.6087 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5846 0.2150 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0185 0.8088 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9837 -0.8265 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4781 1.2717 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4661 -0.4699 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3559 0.7392 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2610 -0.9800 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8939 1.3008 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8110 -0.2687 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7629 -0.9696 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9580 0.6913 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6774 0.5600 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5297 1.5446 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6923 -0.4614 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8238 -1.4346 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3423 1.1002 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4720 -0.5001 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6838 -1.3101 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6812 0.3461 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9278 -0.5479 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9973 1.1152 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0984 -1.3005 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2229 0.2517 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2531 -0.7055 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5219 0.9263 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5790 -1.6158 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4958 -0.8488 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3241 -0.1337 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6542 1.1781 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9234 0.4264 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 2 18 1 0 + 2 19 1 0 + 3 20 1 0 + 3 21 1 0 + 4 22 1 0 + 4 23 1 0 + 5 24 1 0 + 5 25 1 0 + 6 26 1 0 + 6 27 1 0 + 7 28 1 0 + 7 29 1 0 + 8 30 1 0 + 8 31 1 0 + 9 32 1 0 + 9 33 1 0 + 10 34 1 0 + 10 35 1 0 + 11 36 1 0 + 11 37 1 0 + 12 38 1 0 + 12 39 1 0 + 13 40 1 0 + 13 41 1 0 + 14 42 1 0 + 14 43 1 0 + 14 44 1 0 +M CHG 4 1 1 4 1 11 1 14 1 +M END diff --git a/structures_3d/DYUCNAMTUNGLAB-UHFFFAOYSA-R.xyz b/structures_3d/DYUCNAMTUNGLAB-UHFFFAOYSA-R.xyz new file mode 100644 index 0000000000000000000000000000000000000000..90992832266a918023e9c7fc57693c890b1081e3 --- /dev/null +++ b/structures_3d/DYUCNAMTUNGLAB-UHFFFAOYSA-R.xyz @@ -0,0 +1,46 @@ +44 + +N 7.815693 0.103178 -0.974475 +C 6.490249 0.263886 -0.303766 +C 5.286315 0.053905 -1.267001 +N 3.941243 0.321853 -0.607076 +C 2.765424 0.092861 -1.536067 +C 1.435446 0.524959 -0.894703 +C 0.931718 -0.415493 0.209485 +C -0.391848 0.030866 0.866656 +C -1.673524 -0.256039 0.058382 +C -2.926797 0.049466 0.899312 +N -4.194324 -0.314985 0.141905 +C -5.442241 -0.140293 0.997782 +C -6.751730 -0.678822 0.350778 +N -7.405444 0.262532 -0.608723 +H 8.584642 0.215044 -0.287082 +H 8.018514 0.808752 -1.703808 +H 7.983671 -0.826540 -1.396079 +H 6.478146 1.271700 0.120331 +H 6.466057 -0.469884 0.509095 +H 5.355870 0.739219 -2.119093 +H 5.261041 -0.979979 -1.625593 +H 3.893850 1.300788 -0.279753 +H 3.811012 -0.268696 0.229017 +H 2.762855 -0.969641 -1.798643 +H 2.958009 0.691296 -2.433235 +H 0.677389 0.559991 -1.688688 +H 1.529732 1.544646 -0.500737 +H 1.692337 -0.461422 0.999677 +H 0.823804 -1.434609 -0.182150 +H -0.342253 1.100171 1.108639 +H -0.471976 -0.500147 1.824345 +H -1.683820 -1.310112 -0.241165 +H -1.681191 0.346146 -0.857841 +H -2.927788 -0.547867 1.816445 +H -2.997338 1.115170 1.142692 +H -4.098360 -1.300546 -0.153499 +H -4.222859 0.251714 -0.716819 +H -5.253139 -0.705509 1.916245 +H -5.521914 0.926303 1.229604 +H -6.578984 -1.615843 -0.186856 +H -7.495769 -0.848843 1.134983 +H -8.324147 -0.133661 -0.884724 +H -7.654213 1.178102 -0.196898 +H -6.923359 0.426385 -1.502423 diff --git a/structures_3d/DYWNLSQWJMTVGJ-KUSKTZOESA-N.pdb b/structures_3d/DYWNLSQWJMTVGJ-KUSKTZOESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4ec9d9d0168dcb3cfa84f0999dc42841d4fd0c4b --- /dev/null +++ b/structures_3d/DYWNLSQWJMTVGJ-KUSKTZOESA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 -0.697 1.515 -2.013 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.534 0.449 -1.358 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.301 0.359 0.109 1.00 0.00 C +HETATM 4 C4 UNL 1 0.041 -0.071 0.518 1.00 0.00 C +HETATM 5 C5 UNL 1 1.097 -0.313 -0.321 1.00 0.00 C +HETATM 6 C6 UNL 1 2.333 -0.710 0.157 1.00 0.00 C +HETATM 7 C7 UNL 1 2.557 -0.881 1.510 1.00 0.00 C +HETATM 8 C8 UNL 1 1.494 -0.638 2.356 1.00 0.00 C +HETATM 9 C9 UNL 1 0.270 -0.244 1.876 1.00 0.00 C +HETATM 10 O1 UNL 1 -2.269 -0.447 0.722 1.00 0.00 O +HETATM 11 N1 UNL 1 -1.456 -0.839 -2.011 1.00 0.00 N +HETATM 12 CL1 UNL 1 -2.250 2.373 -0.871 1.00 0.00 CL +HETATM 13 H1 UNL 1 -1.354 2.389 -2.314 1.00 0.00 H +HETATM 14 H2 UNL 1 0.035 1.980 -1.315 1.00 0.00 H +HETATM 15 H3 UNL 1 -0.248 1.122 -2.935 1.00 0.00 H +HETATM 16 H4 UNL 1 -2.628 0.746 -1.485 1.00 0.00 H +HETATM 17 H5 UNL 1 -1.473 1.379 0.539 1.00 0.00 H +HETATM 18 H6 UNL 1 0.974 -0.200 -1.383 1.00 0.00 H +HETATM 19 H7 UNL 1 3.140 -0.891 -0.537 1.00 0.00 H +HETATM 20 H8 UNL 1 3.501 -1.188 1.922 1.00 0.00 H +HETATM 21 H9 UNL 1 1.657 -0.770 3.437 1.00 0.00 H +HETATM 22 H10 UNL 1 -0.509 -0.076 2.623 1.00 0.00 H +HETATM 23 H11 UNL 1 -2.450 -0.123 1.628 1.00 0.00 H +HETATM 24 H12 UNL 1 -1.155 -1.604 -1.372 1.00 0.00 H +HETATM 25 H13 UNL 1 -0.844 -0.794 -2.860 1.00 0.00 H +HETATM 26 H14 UNL 1 -1.199 3.010 -0.271 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 11 16 +CONECT 3 4 10 17 +CONECT 4 5 5 9 +CONECT 5 6 18 +CONECT 6 7 7 19 +CONECT 7 8 20 +CONECT 8 9 9 21 +CONECT 9 22 +CONECT 10 23 +CONECT 11 24 25 +CONECT 12 26 +END diff --git a/structures_3d/DYWNLSQWJMTVGJ-KUSKTZOESA-N.sdf b/structures_3d/DYWNLSQWJMTVGJ-KUSKTZOESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3457301296a1f17a1829ae2d65875d3e85b4fe2d --- /dev/null +++ b/structures_3d/DYWNLSQWJMTVGJ-KUSKTZOESA-N.sdf @@ -0,0 +1,56 @@ + + RDKit 3D + + 26 25 0 0 0 0 0 0 0 0999 V2000 + -0.6971 1.5154 -2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5335 0.4490 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3011 0.3594 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0408 -0.0711 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0973 -0.3132 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3333 -0.7105 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5568 -0.8813 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4938 -0.6380 2.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2704 -0.2442 1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2686 -0.4467 0.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4562 -0.8391 -2.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2505 2.3732 -0.8707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3543 2.3891 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0354 1.9804 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2478 1.1223 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6279 0.7463 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4728 1.3793 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9737 -0.2001 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1403 -0.8911 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5013 -1.1885 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6571 -0.7702 3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5090 -0.0757 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4497 -0.1235 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1553 -1.6035 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8438 -0.7937 -2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1987 3.0102 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 3 10 1 0 + 2 11 1 0 + 9 4 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 5 18 1 0 + 6 19 1 0 + 7 20 1 0 + 8 21 1 0 + 9 22 1 0 + 10 23 1 0 + 11 24 1 0 + 11 25 1 0 + 12 26 1 0 +M END diff --git a/structures_3d/DYWNLSQWJMTVGJ-KUSKTZOESA-N.xyz b/structures_3d/DYWNLSQWJMTVGJ-KUSKTZOESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9f1ec3eb122b21113d17a9d248460cb9e28caaca --- /dev/null +++ b/structures_3d/DYWNLSQWJMTVGJ-KUSKTZOESA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -0.697088 1.515395 -2.012683 +C -1.533508 0.449022 -1.357689 +C -1.301068 0.359358 0.108681 +C 0.040793 -0.071070 0.518461 +C 1.097312 -0.313224 -0.321402 +C 2.333264 -0.710456 0.157198 +C 2.556786 -0.881328 1.510121 +C 1.493766 -0.638008 2.355860 +C 0.270388 -0.244187 1.875681 +O -2.268618 -0.446708 0.721543 +N -1.456244 -0.839097 -2.011205 +Cl -2.250478 2.373158 -0.870673 +H -1.354273 2.389094 -2.314025 +H 0.035434 1.980432 -1.314912 +H -0.247818 1.122284 -2.934889 +H -2.627911 0.746339 -1.484647 +H -1.472816 1.379279 0.538876 +H 0.973698 -0.200124 -1.383190 +H 3.140306 -0.891099 -0.536928 +H 3.501299 -1.188460 1.921684 +H 1.657064 -0.770197 3.436862 +H -0.509009 -0.075741 2.622765 +H -2.449744 -0.123475 1.627802 +H -1.155273 -1.603544 -1.371617 +H -0.843791 -0.793722 -2.860046 +H -1.198686 3.010175 -0.271387 diff --git a/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-N.pdb b/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..66179ce2b6817c4bca18223b1ebd854762c4827f --- /dev/null +++ b/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-N.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 -3.657 -0.442 0.011 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.559 0.904 0.346 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.301 1.504 0.454 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.129 0.792 0.236 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.234 -0.571 -0.102 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.497 -1.180 -0.213 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.050 -1.282 -0.320 1.00 0.00 C +HETATM 8 C8 UNL 1 1.188 -0.640 -0.200 1.00 0.00 C +HETATM 9 C9 UNL 1 2.401 -1.320 -0.411 1.00 0.00 C +HETATM 10 C10 UNL 1 3.615 -0.649 -0.284 1.00 0.00 C +HETATM 11 C11 UNL 1 3.621 0.699 0.055 1.00 0.00 C +HETATM 12 C12 UNL 1 2.412 1.370 0.263 1.00 0.00 C +HETATM 13 C13 UNL 1 1.188 0.726 0.143 1.00 0.00 C +HETATM 14 N1 UNL 1 0.055 1.419 0.354 1.00 0.00 N +HETATM 15 H1 UNL 1 -4.632 -0.915 -0.075 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.456 1.491 0.523 1.00 0.00 H +HETATM 17 H3 UNL 1 -2.232 2.557 0.716 1.00 0.00 H +HETATM 18 H4 UNL 1 -2.581 -2.233 -0.474 1.00 0.00 H +HETATM 19 H5 UNL 1 -0.090 -2.336 -0.583 1.00 0.00 H +HETATM 20 H6 UNL 1 2.403 -2.375 -0.676 1.00 0.00 H +HETATM 21 H7 UNL 1 4.551 -1.176 -0.447 1.00 0.00 H +HETATM 22 H8 UNL 1 4.562 1.234 0.157 1.00 0.00 H +HETATM 23 H9 UNL 1 2.424 2.424 0.527 1.00 0.00 H +CONECT 1 2 6 6 15 +CONECT 2 3 3 16 +CONECT 3 4 17 +CONECT 4 5 14 14 +CONECT 5 6 7 7 +CONECT 6 18 +CONECT 7 8 19 +CONECT 8 9 9 13 +CONECT 9 10 20 +CONECT 10 11 11 21 +CONECT 11 12 22 +CONECT 12 13 13 23 +CONECT 13 14 +END diff --git a/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-N.sdf b/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b3533be74780718b9d0c999d0b3b12be67e53261 --- /dev/null +++ b/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + -3.6571 -0.4420 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5593 0.9036 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3012 1.5039 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1290 0.7919 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2343 -0.5708 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4972 -1.1804 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0495 -1.2821 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1875 -0.6398 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4006 -1.3200 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6149 -0.6492 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6212 0.6990 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4121 1.3696 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1876 0.7258 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0548 1.4186 0.3541 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6319 -0.9148 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4564 1.4911 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2321 2.5571 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5814 -2.2327 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0902 -2.3361 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4035 -2.3747 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5512 -1.1765 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5616 1.2341 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4244 2.4244 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 6 1 2 0 + 14 4 2 0 + 13 8 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 6 18 1 0 + 7 19 1 0 + 9 20 1 0 + 10 21 1 0 + 11 22 1 0 + 12 23 1 0 +M END diff --git a/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-N.xyz b/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bb1ae77cca1a7463be317a9ec1452f9d65eb8a16 --- /dev/null +++ b/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C -3.657076 -0.441958 0.011144 +C -3.559344 0.903593 0.345534 +C -2.301156 1.503919 0.454195 +C -1.129039 0.791869 0.236389 +C -1.234290 -0.570791 -0.102046 +C -2.497176 -1.180410 -0.212869 +C -0.049508 -1.282126 -0.320090 +C 1.187546 -0.639811 -0.200178 +C 2.400626 -1.319985 -0.411355 +C 3.614939 -0.649185 -0.283563 +C 3.621226 0.698970 0.054549 +C 2.412116 1.369607 0.263201 +C 1.187649 0.725847 0.142520 +N 0.054779 1.418568 0.354143 +H -4.631939 -0.914777 -0.074971 +H -4.456395 1.491063 0.522903 +H -2.232077 2.557125 0.716179 +H -2.581384 -2.232682 -0.474116 +H -0.090211 -2.336137 -0.583225 +H 2.403481 -2.374737 -0.676133 +H 4.551177 -1.176478 -0.447118 +H 4.561625 1.234082 0.157444 +H 2.424432 2.424436 0.527463 diff --git a/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-O.pdb b/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a1c8d51ed044a098346f32930a2770c9f79097b8 --- /dev/null +++ b/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-O.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 -3.658 0.315 -0.265 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.545 -1.055 -0.032 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.289 -1.641 0.139 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.128 -0.857 0.076 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.249 0.530 -0.161 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.513 1.110 -0.330 1.00 0.00 C +HETATM 7 N1 UNL 1 -0.137 1.284 -0.221 1.00 0.00 N1+ +HETATM 8 C7 UNL 1 1.108 0.797 -0.068 1.00 0.00 C +HETATM 9 C8 UNL 1 1.281 -0.584 0.172 1.00 0.00 C +HETATM 10 C9 UNL 1 0.149 -1.404 0.242 1.00 0.00 C +HETATM 11 C10 UNL 1 2.580 -1.089 0.331 1.00 0.00 C +HETATM 12 C11 UNL 1 3.683 -0.236 0.254 1.00 0.00 C +HETATM 13 C12 UNL 1 3.504 1.126 0.018 1.00 0.00 C +HETATM 14 C13 UNL 1 2.219 1.646 -0.143 1.00 0.00 C +HETATM 15 H1 UNL 1 -4.644 0.759 -0.396 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.442 -1.672 0.018 1.00 0.00 H +HETATM 17 H3 UNL 1 -2.232 -2.714 0.320 1.00 0.00 H +HETATM 18 H4 UNL 1 -2.630 2.175 -0.514 1.00 0.00 H +HETATM 19 H5 UNL 1 -0.243 2.280 -0.392 1.00 0.00 H +HETATM 20 H6 UNL 1 0.263 -2.473 0.425 1.00 0.00 H +HETATM 21 H7 UNL 1 2.749 -2.150 0.517 1.00 0.00 H +HETATM 22 H8 UNL 1 4.688 -0.638 0.379 1.00 0.00 H +HETATM 23 H9 UNL 1 4.374 1.780 -0.040 1.00 0.00 H +HETATM 24 H10 UNL 1 2.110 2.712 -0.327 1.00 0.00 H +CONECT 1 2 2 6 15 +CONECT 2 3 16 +CONECT 3 4 4 17 +CONECT 4 5 10 +CONECT 5 6 6 7 +CONECT 6 18 +CONECT 7 8 8 19 +CONECT 8 9 14 +CONECT 9 10 10 11 +CONECT 10 20 +CONECT 11 12 12 21 +CONECT 12 13 22 +CONECT 13 14 14 23 +CONECT 14 24 +END diff --git a/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-O.sdf b/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f569b2f0972cd17965107398058959d76a33c308 --- /dev/null +++ b/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-O.sdf @@ -0,0 +1,56 @@ + + RDKit 3D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + -3.6577 0.3150 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5453 -1.0546 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2894 -1.6406 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1279 -0.8570 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2491 0.5302 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5125 1.1098 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1366 1.2836 -0.2208 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1079 0.7971 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2813 -0.5842 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1495 -1.4042 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5799 -1.0893 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6827 -0.2362 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5043 1.1260 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2192 1.6456 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6440 0.7591 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4422 -1.6718 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2316 -2.7138 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6305 2.1748 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2426 2.2797 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2632 -2.4732 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7493 -2.1498 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6881 -0.6380 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3737 1.7802 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1104 2.7116 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 6 1 1 0 + 14 8 1 0 + 10 4 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 6 18 1 0 + 7 19 1 0 + 10 20 1 0 + 11 21 1 0 + 12 22 1 0 + 13 23 1 0 + 14 24 1 0 +M CHG 1 7 1 +M END diff --git a/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-O.xyz b/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..533805a45ba8725d39973be671882870e2e94636 --- /dev/null +++ b/structures_3d/DZBUGLKDJFMEHC-UHFFFAOYSA-O.xyz @@ -0,0 +1,26 @@ +24 + +C -3.657670 0.315047 -0.265365 +C -3.545283 -1.054632 -0.031763 +C -2.289371 -1.640631 0.138567 +C -1.127883 -0.856982 0.076351 +C -1.249126 0.530207 -0.160694 +C -2.512504 1.109823 -0.330396 +N -0.136619 1.283620 -0.220778 +C 1.107859 0.797082 -0.067589 +C 1.281273 -0.584199 0.171518 +C 0.149453 -1.404189 0.241520 +C 2.579927 -1.089293 0.330918 +C 3.682675 -0.236229 0.253759 +C 3.504296 1.125978 0.017547 +C 2.219235 1.645586 -0.143480 +H -4.643992 0.759138 -0.396478 +H -4.442237 -1.671796 0.018294 +H -2.231650 -2.713768 0.319861 +H -2.630488 2.174772 -0.513842 +H -0.242637 2.279730 -0.392079 +H 0.263239 -2.473247 0.425366 +H 2.749286 -2.149791 0.516616 +H 4.688079 -0.637985 0.378968 +H 4.373723 1.780190 -0.040261 +H 2.110415 2.711572 -0.326561 diff --git a/structures_3d/DZGWFCGJZKJUFP-UHFFFAOYSA-N.pdb b/structures_3d/DZGWFCGJZKJUFP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6f9a46336d4a27093b2d64966d08df25ff6097ba --- /dev/null +++ b/structures_3d/DZGWFCGJZKJUFP-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 0.495 0.986 -0.897 1.00 0.00 C +HETATM 2 C2 UNL 1 1.810 1.251 -0.508 1.00 0.00 C +HETATM 3 C3 UNL 1 2.542 0.265 0.144 1.00 0.00 C +HETATM 4 C4 UNL 1 1.982 -0.977 0.411 1.00 0.00 C +HETATM 5 C5 UNL 1 0.668 -1.242 0.023 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.090 -0.262 -0.635 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.515 -0.544 -1.048 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.499 -0.631 0.129 1.00 0.00 C +HETATM 9 N1 UNL 1 -2.631 0.622 0.873 1.00 0.00 N +HETATM 10 O1 UNL 1 3.829 0.480 0.541 1.00 0.00 O +HETATM 11 H1 UNL 1 -0.072 1.762 -1.407 1.00 0.00 H +HETATM 12 H2 UNL 1 2.242 2.224 -0.722 1.00 0.00 H +HETATM 13 H3 UNL 1 2.565 -1.739 0.921 1.00 0.00 H +HETATM 14 H4 UNL 1 0.240 -2.219 0.236 1.00 0.00 H +HETATM 15 H5 UNL 1 -1.533 -1.491 -1.602 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.858 0.221 -1.757 1.00 0.00 H +HETATM 17 H7 UNL 1 -3.487 -0.906 -0.256 1.00 0.00 H +HETATM 18 H8 UNL 1 -2.198 -1.422 0.825 1.00 0.00 H +HETATM 19 H9 UNL 1 -1.722 0.861 1.274 1.00 0.00 H +HETATM 20 H10 UNL 1 -2.851 1.380 0.229 1.00 0.00 H +HETATM 21 H11 UNL 1 4.084 1.381 0.286 1.00 0.00 H +CONECT 1 2 2 6 11 +CONECT 2 3 12 +CONECT 3 4 4 10 +CONECT 4 5 13 +CONECT 5 6 6 14 +CONECT 6 7 +CONECT 7 8 15 16 +CONECT 8 9 17 18 +CONECT 9 19 20 +CONECT 10 21 +END diff --git a/structures_3d/DZGWFCGJZKJUFP-UHFFFAOYSA-N.sdf b/structures_3d/DZGWFCGJZKJUFP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..db3dbacde04021c16e81cb19762654daf6277b04 --- /dev/null +++ b/structures_3d/DZGWFCGJZKJUFP-UHFFFAOYSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 0.4948 0.9864 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8102 1.2511 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5424 0.2648 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9816 -0.9774 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6676 -1.2420 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0895 -0.2616 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5153 -0.5439 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4990 -0.6313 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6312 0.6224 0.8734 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8288 0.4801 0.5412 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0720 1.7622 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2416 2.2237 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5653 -1.7387 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2399 -2.2188 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5327 -1.4914 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8581 0.2208 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4872 -0.9062 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1984 -1.4222 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7218 0.8608 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8513 1.3800 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0844 1.3814 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 3 10 1 0 + 6 1 1 0 + 1 11 1 0 + 2 12 1 0 + 4 13 1 0 + 5 14 1 0 + 7 15 1 0 + 7 16 1 0 + 8 17 1 0 + 8 18 1 0 + 9 19 1 0 + 9 20 1 0 + 10 21 1 0 +M END diff --git a/structures_3d/DZGWFCGJZKJUFP-UHFFFAOYSA-N.xyz b/structures_3d/DZGWFCGJZKJUFP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..aac596319750029e8ffb88f9e43deb346fa2977e --- /dev/null +++ b/structures_3d/DZGWFCGJZKJUFP-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C 0.494764 0.986429 -0.897039 +C 1.810232 1.251061 -0.508121 +C 2.542401 0.264840 0.143958 +C 1.981563 -0.977431 0.411411 +C 0.667636 -1.241961 0.022578 +C -0.089545 -0.261614 -0.634615 +C -1.515327 -0.543934 -1.047910 +C -2.499020 -0.631292 0.129218 +N -2.631168 0.622427 0.873365 +O 3.828786 0.480073 0.541183 +H -0.072019 1.762165 -1.407108 +H 2.241585 2.223665 -0.721881 +H 2.565303 -1.738698 0.920961 +H 0.239885 -2.218822 0.236454 +H -1.532685 -1.491404 -1.601786 +H -1.858144 0.220755 -1.756914 +H -3.487219 -0.906238 -0.255714 +H -2.198354 -1.422167 0.825283 +H -1.721757 0.860750 1.273974 +H -2.851314 1.379974 0.228674 +H 4.084396 1.381420 0.286219 diff --git a/structures_3d/DZTHIGRZJZPRDV-GFCCVEGCSA-N.pdb b/structures_3d/DZTHIGRZJZPRDV-GFCCVEGCSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..da63bf28640e47a8f05005f3a98806b5adfcbd8a --- /dev/null +++ b/structures_3d/DZTHIGRZJZPRDV-GFCCVEGCSA-N.pdb @@ -0,0 +1,48 @@ +HETATM 1 C1 UNL 1 3.303 -2.650 -0.098 1.00 0.00 C +HETATM 2 C2 UNL 1 2.635 -1.469 0.552 1.00 0.00 C +HETATM 3 O1 UNL 1 2.596 -1.327 1.770 1.00 0.00 O +HETATM 4 N1 UNL 1 2.100 -0.566 -0.338 1.00 0.00 N +HETATM 5 C3 UNL 1 1.545 0.704 0.145 1.00 0.00 C +HETATM 6 C4 UNL 1 0.540 1.310 -0.841 1.00 0.00 C +HETATM 7 C5 UNL 1 -0.718 0.508 -0.979 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.052 -0.324 -2.030 1.00 0.00 C +HETATM 9 N2 UNL 1 -2.282 -0.867 -1.775 1.00 0.00 N +HETATM 10 C7 UNL 1 -2.770 -0.402 -0.577 1.00 0.00 C +HETATM 11 C8 UNL 1 -3.977 -0.681 0.075 1.00 0.00 C +HETATM 12 C9 UNL 1 -4.210 -0.055 1.303 1.00 0.00 C +HETATM 13 C10 UNL 1 -3.273 0.815 1.853 1.00 0.00 C +HETATM 14 C11 UNL 1 -2.071 1.084 1.187 1.00 0.00 C +HETATM 15 C12 UNL 1 -1.811 0.465 -0.053 1.00 0.00 C +HETATM 16 C13 UNL 1 2.694 1.693 0.309 1.00 0.00 C +HETATM 17 O2 UNL 1 3.739 1.702 -0.327 1.00 0.00 O +HETATM 18 O3 UNL 1 2.443 2.654 1.221 1.00 0.00 O +HETATM 19 H1 UNL 1 2.999 -2.756 -1.143 1.00 0.00 H +HETATM 20 H2 UNL 1 3.017 -3.561 0.434 1.00 0.00 H +HETATM 21 H3 UNL 1 4.387 -2.518 -0.052 1.00 0.00 H +HETATM 22 H4 UNL 1 2.485 -0.565 -1.274 1.00 0.00 H +HETATM 23 H5 UNL 1 1.092 0.532 1.129 1.00 0.00 H +HETATM 24 H6 UNL 1 1.007 1.421 -1.829 1.00 0.00 H +HETATM 25 H7 UNL 1 0.270 2.326 -0.523 1.00 0.00 H +HETATM 26 H8 UNL 1 -0.518 -0.577 -2.937 1.00 0.00 H +HETATM 27 H9 UNL 1 -2.770 -1.517 -2.376 1.00 0.00 H +HETATM 28 H10 UNL 1 -4.709 -1.360 -0.351 1.00 0.00 H +HETATM 29 H11 UNL 1 -5.137 -0.253 1.836 1.00 0.00 H +HETATM 30 H12 UNL 1 -3.473 1.289 2.811 1.00 0.00 H +HETATM 31 H13 UNL 1 -1.348 1.762 1.630 1.00 0.00 H +HETATM 32 H14 UNL 1 3.268 3.183 1.248 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 3 4 +CONECT 4 5 22 +CONECT 5 6 16 23 +CONECT 6 7 24 25 +CONECT 7 8 8 15 +CONECT 8 9 26 +CONECT 9 10 27 +CONECT 10 11 11 15 +CONECT 11 12 28 +CONECT 12 13 13 29 +CONECT 13 14 30 +CONECT 14 15 15 31 +CONECT 16 17 17 18 +CONECT 18 32 +END diff --git a/structures_3d/DZTHIGRZJZPRDV-GFCCVEGCSA-N.sdf b/structures_3d/DZTHIGRZJZPRDV-GFCCVEGCSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a11eee6119dfc24decc39727d0f4d3fcf843ff4f --- /dev/null +++ b/structures_3d/DZTHIGRZJZPRDV-GFCCVEGCSA-N.sdf @@ -0,0 +1,70 @@ + + RDKit 3D + + 32 33 0 0 0 0 0 0 0 0999 V2000 + 3.3027 -2.6495 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6347 -1.4688 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5963 -1.3272 1.7697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1004 -0.5661 -0.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5446 0.7036 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5397 1.3097 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7183 0.5076 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0518 -0.3241 -2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2821 -0.8675 -1.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7698 -0.4015 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9769 -0.6811 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2103 -0.0552 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2729 0.8149 1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0713 1.0838 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8105 0.4647 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6943 1.6932 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7390 1.7023 -0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4434 2.6540 1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9986 -2.7556 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0173 -3.5609 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3869 -2.5182 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4846 -0.5650 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0916 0.5322 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0070 1.4212 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2698 2.3257 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5184 -0.5773 -2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7700 -1.5165 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7087 -1.3597 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1373 -0.2528 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4725 1.2892 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3483 1.7622 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2684 3.1830 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 5 16 1 0 + 16 17 2 0 + 16 18 1 0 + 15 7 1 0 + 15 10 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 4 22 1 0 + 5 23 1 0 + 6 24 1 0 + 6 25 1 0 + 8 26 1 0 + 9 27 1 0 + 11 28 1 0 + 12 29 1 0 + 13 30 1 0 + 14 31 1 0 + 18 32 1 0 +M END diff --git a/structures_3d/DZTHIGRZJZPRDV-GFCCVEGCSA-N.xyz b/structures_3d/DZTHIGRZJZPRDV-GFCCVEGCSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ac991956abda1be02c5de20533d93f4aaa7e250e --- /dev/null +++ b/structures_3d/DZTHIGRZJZPRDV-GFCCVEGCSA-N.xyz @@ -0,0 +1,34 @@ +32 + +C 3.302749 -2.649517 -0.098223 +C 2.634723 -1.468795 0.552405 +O 2.596291 -1.327248 1.769701 +N 2.100446 -0.566120 -0.337601 +C 1.544618 0.703625 0.145133 +C 0.539670 1.309671 -0.840929 +C -0.718335 0.507611 -0.978789 +C -1.051836 -0.324072 -2.030402 +N -2.282112 -0.867481 -1.775030 +C -2.769785 -0.401536 -0.577102 +C -3.976905 -0.681135 0.074805 +C -4.210327 -0.055171 1.302529 +C -3.272873 0.814873 1.853240 +C -2.071308 1.083775 1.187423 +C -1.810505 0.464718 -0.052616 +C 2.694265 1.693163 0.308615 +O 3.738978 1.702311 -0.327209 +O 2.443447 2.653982 1.221289 +H 2.998632 -2.755587 -1.143441 +H 3.017299 -3.560920 0.434339 +H 4.386851 -2.518237 -0.052023 +H 2.484555 -0.565012 -1.274123 +H 1.091551 0.532153 1.128590 +H 1.006976 1.421222 -1.829090 +H 0.269802 2.325730 -0.523495 +H -0.518427 -0.577345 -2.936684 +H -2.770005 -1.516527 -2.376248 +H -4.708731 -1.359732 -0.350584 +H -5.137273 -0.252807 1.835928 +H -3.472531 1.289176 2.810906 +H -1.348308 1.762226 1.630443 +H 3.268408 3.183007 1.248245 diff --git a/structures_3d/DZTHIGRZJZPRDV-LBPRGKRZSA-N.pdb b/structures_3d/DZTHIGRZJZPRDV-LBPRGKRZSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..da63bf28640e47a8f05005f3a98806b5adfcbd8a --- /dev/null +++ b/structures_3d/DZTHIGRZJZPRDV-LBPRGKRZSA-N.pdb @@ -0,0 +1,48 @@ +HETATM 1 C1 UNL 1 3.303 -2.650 -0.098 1.00 0.00 C +HETATM 2 C2 UNL 1 2.635 -1.469 0.552 1.00 0.00 C +HETATM 3 O1 UNL 1 2.596 -1.327 1.770 1.00 0.00 O +HETATM 4 N1 UNL 1 2.100 -0.566 -0.338 1.00 0.00 N +HETATM 5 C3 UNL 1 1.545 0.704 0.145 1.00 0.00 C +HETATM 6 C4 UNL 1 0.540 1.310 -0.841 1.00 0.00 C +HETATM 7 C5 UNL 1 -0.718 0.508 -0.979 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.052 -0.324 -2.030 1.00 0.00 C +HETATM 9 N2 UNL 1 -2.282 -0.867 -1.775 1.00 0.00 N +HETATM 10 C7 UNL 1 -2.770 -0.402 -0.577 1.00 0.00 C +HETATM 11 C8 UNL 1 -3.977 -0.681 0.075 1.00 0.00 C +HETATM 12 C9 UNL 1 -4.210 -0.055 1.303 1.00 0.00 C +HETATM 13 C10 UNL 1 -3.273 0.815 1.853 1.00 0.00 C +HETATM 14 C11 UNL 1 -2.071 1.084 1.187 1.00 0.00 C +HETATM 15 C12 UNL 1 -1.811 0.465 -0.053 1.00 0.00 C +HETATM 16 C13 UNL 1 2.694 1.693 0.309 1.00 0.00 C +HETATM 17 O2 UNL 1 3.739 1.702 -0.327 1.00 0.00 O +HETATM 18 O3 UNL 1 2.443 2.654 1.221 1.00 0.00 O +HETATM 19 H1 UNL 1 2.999 -2.756 -1.143 1.00 0.00 H +HETATM 20 H2 UNL 1 3.017 -3.561 0.434 1.00 0.00 H +HETATM 21 H3 UNL 1 4.387 -2.518 -0.052 1.00 0.00 H +HETATM 22 H4 UNL 1 2.485 -0.565 -1.274 1.00 0.00 H +HETATM 23 H5 UNL 1 1.092 0.532 1.129 1.00 0.00 H +HETATM 24 H6 UNL 1 1.007 1.421 -1.829 1.00 0.00 H +HETATM 25 H7 UNL 1 0.270 2.326 -0.523 1.00 0.00 H +HETATM 26 H8 UNL 1 -0.518 -0.577 -2.937 1.00 0.00 H +HETATM 27 H9 UNL 1 -2.770 -1.517 -2.376 1.00 0.00 H +HETATM 28 H10 UNL 1 -4.709 -1.360 -0.351 1.00 0.00 H +HETATM 29 H11 UNL 1 -5.137 -0.253 1.836 1.00 0.00 H +HETATM 30 H12 UNL 1 -3.473 1.289 2.811 1.00 0.00 H +HETATM 31 H13 UNL 1 -1.348 1.762 1.630 1.00 0.00 H +HETATM 32 H14 UNL 1 3.268 3.183 1.248 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 3 4 +CONECT 4 5 22 +CONECT 5 6 16 23 +CONECT 6 7 24 25 +CONECT 7 8 8 15 +CONECT 8 9 26 +CONECT 9 10 27 +CONECT 10 11 11 15 +CONECT 11 12 28 +CONECT 12 13 13 29 +CONECT 13 14 30 +CONECT 14 15 15 31 +CONECT 16 17 17 18 +CONECT 18 32 +END diff --git a/structures_3d/DZTHIGRZJZPRDV-LBPRGKRZSA-N.sdf b/structures_3d/DZTHIGRZJZPRDV-LBPRGKRZSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a11eee6119dfc24decc39727d0f4d3fcf843ff4f --- /dev/null +++ b/structures_3d/DZTHIGRZJZPRDV-LBPRGKRZSA-N.sdf @@ -0,0 +1,70 @@ + + RDKit 3D + + 32 33 0 0 0 0 0 0 0 0999 V2000 + 3.3027 -2.6495 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6347 -1.4688 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5963 -1.3272 1.7697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1004 -0.5661 -0.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5446 0.7036 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5397 1.3097 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7183 0.5076 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0518 -0.3241 -2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2821 -0.8675 -1.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7698 -0.4015 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9769 -0.6811 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2103 -0.0552 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2729 0.8149 1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0713 1.0838 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8105 0.4647 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6943 1.6932 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7390 1.7023 -0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4434 2.6540 1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9986 -2.7556 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0173 -3.5609 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3869 -2.5182 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4846 -0.5650 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0916 0.5322 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0070 1.4212 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2698 2.3257 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5184 -0.5773 -2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7700 -1.5165 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7087 -1.3597 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1373 -0.2528 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4725 1.2892 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3483 1.7622 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2684 3.1830 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 5 16 1 0 + 16 17 2 0 + 16 18 1 0 + 15 7 1 0 + 15 10 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 4 22 1 0 + 5 23 1 0 + 6 24 1 0 + 6 25 1 0 + 8 26 1 0 + 9 27 1 0 + 11 28 1 0 + 12 29 1 0 + 13 30 1 0 + 14 31 1 0 + 18 32 1 0 +M END diff --git a/structures_3d/DZTHIGRZJZPRDV-LBPRGKRZSA-N.xyz b/structures_3d/DZTHIGRZJZPRDV-LBPRGKRZSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ac991956abda1be02c5de20533d93f4aaa7e250e --- /dev/null +++ b/structures_3d/DZTHIGRZJZPRDV-LBPRGKRZSA-N.xyz @@ -0,0 +1,34 @@ +32 + +C 3.302749 -2.649517 -0.098223 +C 2.634723 -1.468795 0.552405 +O 2.596291 -1.327248 1.769701 +N 2.100446 -0.566120 -0.337601 +C 1.544618 0.703625 0.145133 +C 0.539670 1.309671 -0.840929 +C -0.718335 0.507611 -0.978789 +C -1.051836 -0.324072 -2.030402 +N -2.282112 -0.867481 -1.775030 +C -2.769785 -0.401536 -0.577102 +C -3.976905 -0.681135 0.074805 +C -4.210327 -0.055171 1.302529 +C -3.272873 0.814873 1.853240 +C -2.071308 1.083775 1.187423 +C -1.810505 0.464718 -0.052616 +C 2.694265 1.693163 0.308615 +O 3.738978 1.702311 -0.327209 +O 2.443447 2.653982 1.221289 +H 2.998632 -2.755587 -1.143441 +H 3.017299 -3.560920 0.434339 +H 4.386851 -2.518237 -0.052023 +H 2.484555 -0.565012 -1.274123 +H 1.091551 0.532153 1.128590 +H 1.006976 1.421222 -1.829090 +H 0.269802 2.325730 -0.523495 +H -0.518427 -0.577345 -2.936684 +H -2.770005 -1.516527 -2.376248 +H -4.708731 -1.359732 -0.350584 +H -5.137273 -0.252807 1.835928 +H -3.472531 1.289176 2.810906 +H -1.348308 1.762226 1.630443 +H 3.268408 3.183007 1.248245 diff --git a/structures_3d/FAPWRFPIFSIZLT-UHFFFAOYSA-M.pdb b/structures_3d/FAPWRFPIFSIZLT-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d81cc9d87f34e2e03a673636ecb4385b8c0ba820 --- /dev/null +++ b/structures_3d/FAPWRFPIFSIZLT-UHFFFAOYSA-M.pdb @@ -0,0 +1,2 @@ +HETATM 1 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +END diff --git a/structures_3d/FAPWRFPIFSIZLT-UHFFFAOYSA-M.sdf b/structures_3d/FAPWRFPIFSIZLT-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f04e916d7e561ed8125425d622e8a62e90c77391 --- /dev/null +++ b/structures_3d/FAPWRFPIFSIZLT-UHFFFAOYSA-M.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/FAPWRFPIFSIZLT-UHFFFAOYSA-M.xyz b/structures_3d/FAPWRFPIFSIZLT-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..88eb44aa340685899073a8fe3f7488356b366e16 --- /dev/null +++ b/structures_3d/FAPWRFPIFSIZLT-UHFFFAOYSA-M.xyz @@ -0,0 +1,3 @@ +1 + +Na 0.000000 0.000000 0.000000 diff --git a/structures_3d/FAQJJMHZNSSFSM-UHFFFAOYSA-N.pdb b/structures_3d/FAQJJMHZNSSFSM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..90c77b095ef813458b6f15acafe615d099e37ba2 --- /dev/null +++ b/structures_3d/FAQJJMHZNSSFSM-UHFFFAOYSA-N.pdb @@ -0,0 +1,28 @@ +HETATM 1 O1 UNL 1 2.077 -1.755 0.162 1.00 0.00 O +HETATM 2 C1 UNL 1 1.603 -0.626 0.222 1.00 0.00 C +HETATM 3 C2 UNL 1 2.541 0.550 0.461 1.00 0.00 C +HETATM 4 O2 UNL 1 2.549 1.232 1.466 1.00 0.00 O +HETATM 5 O3 UNL 1 3.352 0.769 -0.581 1.00 0.00 O +HETATM 6 C3 UNL 1 0.148 -0.372 0.061 1.00 0.00 C +HETATM 7 C4 UNL 1 -0.691 -1.464 -0.207 1.00 0.00 C +HETATM 8 C5 UNL 1 -2.064 -1.274 -0.372 1.00 0.00 C +HETATM 9 C6 UNL 1 -2.607 0.005 -0.270 1.00 0.00 C +HETATM 10 C7 UNL 1 -1.780 1.095 -0.003 1.00 0.00 C +HETATM 11 C8 UNL 1 -0.404 0.911 0.163 1.00 0.00 C +HETATM 12 H1 UNL 1 3.940 1.497 -0.295 1.00 0.00 H +HETATM 13 H2 UNL 1 -0.278 -2.468 -0.289 1.00 0.00 H +HETATM 14 H3 UNL 1 -2.708 -2.126 -0.579 1.00 0.00 H +HETATM 15 H4 UNL 1 -3.677 0.152 -0.397 1.00 0.00 H +HETATM 16 H5 UNL 1 -2.208 2.091 0.080 1.00 0.00 H +HETATM 17 H6 UNL 1 0.207 1.783 0.377 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 6 +CONECT 3 4 4 5 +CONECT 5 12 +CONECT 6 7 7 11 +CONECT 7 8 13 +CONECT 8 9 9 14 +CONECT 9 10 15 +CONECT 10 11 11 16 +CONECT 11 17 +END diff --git a/structures_3d/FAQJJMHZNSSFSM-UHFFFAOYSA-N.sdf b/structures_3d/FAQJJMHZNSSFSM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..087b09bc6d3ced1fe3385b2d19dab3063ddab37f --- /dev/null +++ b/structures_3d/FAQJJMHZNSSFSM-UHFFFAOYSA-N.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 2.0765 -1.7549 0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6031 -0.6257 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5415 0.5500 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5491 1.2317 1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3518 0.7689 -0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1480 -0.3723 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6906 -1.4638 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0637 -1.2745 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6070 0.0047 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7799 1.0949 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4042 0.9108 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9396 1.4973 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2778 -2.4681 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7079 -2.1256 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6770 0.1519 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2083 2.0913 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2071 1.7834 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 6 1 0 + 5 12 1 0 + 7 13 1 0 + 8 14 1 0 + 9 15 1 0 + 10 16 1 0 + 11 17 1 0 +M END diff --git a/structures_3d/FAQJJMHZNSSFSM-UHFFFAOYSA-N.xyz b/structures_3d/FAQJJMHZNSSFSM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0ca96856a82bc4da674e225138d54f084df0a032 --- /dev/null +++ b/structures_3d/FAQJJMHZNSSFSM-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +O 2.076548 -1.754865 0.162032 +C 1.603052 -0.625689 0.221756 +C 2.541454 0.549951 0.460880 +O 2.549094 1.231681 1.465851 +O 3.351768 0.768923 -0.580680 +C 0.147967 -0.372276 0.060969 +C -0.690614 -1.463780 -0.206837 +C -2.063730 -1.274468 -0.371951 +C -2.606999 0.004654 -0.270065 +C -1.779899 1.094925 -0.002640 +C -0.404239 0.910799 0.162760 +H 3.939616 1.497341 -0.294858 +H -0.277825 -2.468098 -0.288898 +H -2.707928 -2.125644 -0.579113 +H -3.677012 0.151862 -0.397048 +H -2.208320 2.091318 0.080390 +H 0.207068 1.783364 0.377453 diff --git a/structures_3d/FAXHVOUTPSIHHU-UHFFFAOYSA-N.pdb b/structures_3d/FAXHVOUTPSIHHU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c4ba1d3bd538af9eb9cf30d1b21186e53eb16223 --- /dev/null +++ b/structures_3d/FAXHVOUTPSIHHU-UHFFFAOYSA-N.pdb @@ -0,0 +1,100 @@ +HETATM 1 C1 UNL 1 -3.992 -0.055 3.808 1.00 0.00 C +HETATM 2 S1 UNL 1 -5.233 -0.060 2.486 1.00 0.00 S +HETATM 3 C2 UNL 1 -5.062 -1.798 1.944 1.00 0.00 C +HETATM 4 C3 UNL 1 -5.166 -1.929 0.421 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.839 -1.681 -0.313 1.00 0.00 C +HETATM 6 C5 UNL 1 -4.057 -1.764 -1.837 1.00 0.00 C +HETATM 7 O1 UNL 1 -4.081 -0.788 -2.581 1.00 0.00 O +HETATM 8 N1 UNL 1 -4.280 -3.015 -2.339 1.00 0.00 N +HETATM 9 N2 UNL 1 -3.281 -0.374 -0.009 1.00 0.00 N +HETATM 10 C6 UNL 1 -1.928 -0.162 0.106 1.00 0.00 C +HETATM 11 O2 UNL 1 -1.096 -1.064 -0.011 1.00 0.00 O +HETATM 12 C7 UNL 1 -1.533 1.302 0.388 1.00 0.00 C +HETATM 13 C8 UNL 1 -1.552 2.149 -0.892 1.00 0.00 C +HETATM 14 C9 UNL 1 -0.480 1.826 -1.909 1.00 0.00 C +HETATM 15 C10 UNL 1 -0.658 0.789 -2.834 1.00 0.00 C +HETATM 16 C11 UNL 1 0.329 0.505 -3.778 1.00 0.00 C +HETATM 17 C12 UNL 1 1.499 1.260 -3.814 1.00 0.00 C +HETATM 18 C13 UNL 1 1.687 2.296 -2.901 1.00 0.00 C +HETATM 19 C14 UNL 1 0.706 2.575 -1.948 1.00 0.00 C +HETATM 20 N3 UNL 1 -0.229 1.276 1.046 1.00 0.00 N +HETATM 21 C15 UNL 1 -0.146 1.291 2.427 1.00 0.00 C +HETATM 22 O3 UNL 1 -1.015 1.781 3.141 1.00 0.00 O +HETATM 23 C16 UNL 1 1.188 0.779 2.985 1.00 0.00 C +HETATM 24 N4 UNL 1 1.823 -0.160 2.074 1.00 0.00 N +HETATM 25 C17 UNL 1 1.529 -1.509 2.105 1.00 0.00 C +HETATM 26 O4 UNL 1 0.794 -2.004 2.957 1.00 0.00 O +HETATM 27 C18 UNL 1 2.170 -2.356 0.994 1.00 0.00 C +HETATM 28 N5 UNL 1 2.929 -1.571 0.032 1.00 0.00 N +HETATM 29 C19 UNL 1 4.286 -1.368 0.174 1.00 0.00 C +HETATM 30 O5 UNL 1 4.968 -1.949 1.013 1.00 0.00 O +HETATM 31 C20 UNL 1 4.876 -0.273 -0.736 1.00 0.00 C +HETATM 32 C21 UNL 1 4.747 1.077 0.009 1.00 0.00 C +HETATM 33 O6 UNL 1 3.353 1.417 0.158 1.00 0.00 O +HETATM 34 C22 UNL 1 5.468 2.211 -0.716 1.00 0.00 C +HETATM 35 N6 UNL 1 4.200 -0.245 -2.054 1.00 0.00 N +HETATM 36 H1 UNL 1 -3.004 -0.292 3.403 1.00 0.00 H +HETATM 37 H2 UNL 1 -4.260 -0.781 4.581 1.00 0.00 H +HETATM 38 H3 UNL 1 -3.954 0.940 4.260 1.00 0.00 H +HETATM 39 H4 UNL 1 -4.120 -2.227 2.302 1.00 0.00 H +HETATM 40 H5 UNL 1 -5.880 -2.355 2.414 1.00 0.00 H +HETATM 41 H6 UNL 1 -5.958 -1.278 0.024 1.00 0.00 H +HETATM 42 H7 UNL 1 -5.489 -2.955 0.195 1.00 0.00 H +HETATM 43 H8 UNL 1 -3.113 -2.454 -0.033 1.00 0.00 H +HETATM 44 H9 UNL 1 -4.325 -3.080 -3.348 1.00 0.00 H +HETATM 45 H10 UNL 1 -3.970 -3.840 -1.842 1.00 0.00 H +HETATM 46 H11 UNL 1 -3.905 0.423 -0.089 1.00 0.00 H +HETATM 47 H12 UNL 1 -2.275 1.709 1.085 1.00 0.00 H +HETATM 48 H13 UNL 1 -1.451 3.207 -0.612 1.00 0.00 H +HETATM 49 H14 UNL 1 -2.532 2.071 -1.380 1.00 0.00 H +HETATM 50 H15 UNL 1 -1.575 0.201 -2.838 1.00 0.00 H +HETATM 51 H16 UNL 1 0.179 -0.299 -4.493 1.00 0.00 H +HETATM 52 H17 UNL 1 2.264 1.043 -4.556 1.00 0.00 H +HETATM 53 H18 UNL 1 2.600 2.886 -2.932 1.00 0.00 H +HETATM 54 H19 UNL 1 0.864 3.389 -1.245 1.00 0.00 H +HETATM 55 H20 UNL 1 0.437 0.651 0.603 1.00 0.00 H +HETATM 56 H21 UNL 1 1.864 1.630 3.118 1.00 0.00 H +HETATM 57 H22 UNL 1 1.002 0.295 3.947 1.00 0.00 H +HETATM 58 H23 UNL 1 2.445 0.199 1.352 1.00 0.00 H +HETATM 59 H24 UNL 1 1.366 -2.848 0.439 1.00 0.00 H +HETATM 60 H25 UNL 1 2.813 -3.109 1.459 1.00 0.00 H +HETATM 61 H26 UNL 1 2.409 -0.942 -0.568 1.00 0.00 H +HETATM 62 H27 UNL 1 5.930 -0.521 -0.903 1.00 0.00 H +HETATM 63 H28 UNL 1 5.155 0.982 1.023 1.00 0.00 H +HETATM 64 H29 UNL 1 3.315 2.374 0.347 1.00 0.00 H +HETATM 65 H30 UNL 1 6.527 1.978 -0.864 1.00 0.00 H +HETATM 66 H31 UNL 1 5.011 2.419 -1.690 1.00 0.00 H +HETATM 67 H32 UNL 1 5.399 3.138 -0.136 1.00 0.00 H +HETATM 68 H33 UNL 1 3.307 0.238 -1.956 1.00 0.00 H +HETATM 69 H34 UNL 1 4.001 -1.201 -2.352 1.00 0.00 H +CONECT 1 2 36 37 38 +CONECT 2 3 +CONECT 3 4 39 40 +CONECT 4 5 41 42 +CONECT 5 6 9 43 +CONECT 6 7 7 8 +CONECT 8 44 45 +CONECT 9 10 46 +CONECT 10 11 11 12 +CONECT 12 13 20 47 +CONECT 13 14 48 49 +CONECT 14 15 15 19 +CONECT 15 16 50 +CONECT 16 17 17 51 +CONECT 17 18 52 +CONECT 18 19 19 53 +CONECT 19 54 +CONECT 20 21 55 +CONECT 21 22 22 23 +CONECT 23 24 56 57 +CONECT 24 25 58 +CONECT 25 26 26 27 +CONECT 27 28 59 60 +CONECT 28 29 61 +CONECT 29 30 30 31 +CONECT 31 32 35 62 +CONECT 32 33 34 63 +CONECT 33 64 +CONECT 34 65 66 67 +CONECT 35 68 69 +END diff --git a/structures_3d/FAXHVOUTPSIHHU-UHFFFAOYSA-N.sdf b/structures_3d/FAXHVOUTPSIHHU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9272bdf6ab1991b04c690c79ef654a480699b0cd --- /dev/null +++ b/structures_3d/FAXHVOUTPSIHHU-UHFFFAOYSA-N.sdf @@ -0,0 +1,143 @@ + + RDKit 3D + + 69 69 0 0 0 0 0 0 0 0999 V2000 + -3.9924 -0.0548 3.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2335 -0.0601 2.4865 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0620 -1.7978 1.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1664 -1.9291 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8389 -1.6806 -0.3131 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0568 -1.7639 -1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0814 -0.7877 -2.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2801 -3.0155 -2.3389 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2808 -0.3738 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9281 -0.1621 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0961 -1.0643 -0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5327 1.3019 0.3883 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5522 2.1493 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4801 1.8264 -1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6584 0.7889 -2.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3289 0.5049 -3.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4994 1.2603 -3.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6871 2.2960 -2.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7057 2.5745 -1.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2289 1.2755 1.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1457 1.2905 2.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0154 1.7810 3.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1883 0.7794 2.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8228 -0.1596 2.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5294 -1.5086 2.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7941 -2.0045 2.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1700 -2.3557 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9287 -1.5708 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2865 -1.3680 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9678 -1.9488 1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8765 -0.2732 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7472 1.0766 0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3534 1.4172 0.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4682 2.2106 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2000 -0.2450 -2.0545 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0045 -0.2917 3.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2605 -0.7812 4.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9539 0.9401 4.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1205 -2.2272 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8801 -2.3547 2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9578 -1.2781 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4887 -2.9551 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1131 -2.4540 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3246 -3.0796 -3.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9704 -3.8399 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9049 0.4227 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2752 1.7095 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4510 3.2069 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5319 2.0714 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5753 0.2006 -2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1788 -0.2995 -4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2644 1.0432 -4.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5999 2.8859 -2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8643 3.3885 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4368 0.6515 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8637 1.6297 3.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0016 0.2946 3.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4454 0.1990 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3664 -2.8481 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8130 -3.1090 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4094 -0.9419 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9299 -0.5206 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1548 0.9815 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3150 2.3740 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5265 1.9777 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0111 2.4193 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3991 3.1379 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3072 0.2383 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0011 -1.2012 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 12 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 25 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 1 0 + 32 34 1 0 + 31 35 1 0 + 19 14 1 0 + 1 36 1 0 + 1 37 1 0 + 1 38 1 0 + 3 39 1 0 + 3 40 1 0 + 4 41 1 0 + 4 42 1 0 + 5 43 1 1 + 8 44 1 0 + 8 45 1 0 + 9 46 1 0 + 12 47 1 1 + 13 48 1 0 + 13 49 1 0 + 15 50 1 0 + 16 51 1 0 + 17 52 1 0 + 18 53 1 0 + 19 54 1 0 + 20 55 1 0 + 23 56 1 0 + 23 57 1 0 + 24 58 1 0 + 27 59 1 0 + 27 60 1 0 + 28 61 1 0 + 31 62 1 0 + 32 63 1 1 + 33 64 1 0 + 34 65 1 0 + 34 66 1 0 + 34 67 1 0 + 35 68 1 0 + 35 69 1 0 +M END diff --git a/structures_3d/FAXHVOUTPSIHHU-UHFFFAOYSA-N.xyz b/structures_3d/FAXHVOUTPSIHHU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f20bf3badcf4dbf945a6f234284a3f17d37afd6e --- /dev/null +++ b/structures_3d/FAXHVOUTPSIHHU-UHFFFAOYSA-N.xyz @@ -0,0 +1,71 @@ +69 + +C -3.992380 -0.054798 3.807781 +S -5.233478 -0.060051 2.486481 +C -5.061953 -1.797848 1.943823 +C -5.166447 -1.929064 0.420692 +C -3.838903 -1.680616 -0.313071 +C -4.056846 -1.763913 -1.836561 +O -4.081423 -0.787672 -2.581254 +N -4.280072 -3.015468 -2.338912 +N -3.280783 -0.373788 -0.009007 +C -1.928126 -0.162134 0.106066 +O -1.096141 -1.064280 -0.010665 +C -1.532660 1.301925 0.388256 +C -1.552187 2.149341 -0.891548 +C -0.480140 1.826425 -1.909144 +C -0.658358 0.788937 -2.833945 +C 0.328893 0.504894 -3.778465 +C 1.499386 1.260340 -3.814187 +C 1.687052 2.295968 -2.900808 +C 0.705680 2.574520 -1.948442 +N -0.228908 1.275504 1.045586 +C -0.145742 1.290512 2.426685 +O -1.015378 1.780994 3.141343 +C 1.188349 0.779355 2.984816 +N 1.822839 -0.159593 2.073553 +C 1.529428 -1.508594 2.105249 +O 0.794060 -2.004452 2.956964 +C 2.170050 -2.355683 0.993733 +N 2.928735 -1.570799 0.032021 +C 4.286463 -1.368019 0.173608 +O 4.967840 -1.948846 1.013223 +C 4.876473 -0.273193 -0.735524 +C 4.747159 1.076602 0.009048 +O 3.353412 1.417164 0.158138 +C 5.468162 2.210641 -0.715908 +N 4.200008 -0.244989 -2.054451 +H -3.004482 -0.291661 3.403347 +H -4.260473 -0.781200 4.580563 +H -3.953932 0.940065 4.259669 +H -4.120460 -2.227160 2.301984 +H -5.880145 -2.354658 2.413722 +H -5.957783 -1.278067 0.024476 +H -5.488658 -2.955106 0.194567 +H -3.113123 -2.453951 -0.033187 +H -4.324645 -3.079607 -3.347942 +H -3.970418 -3.839950 -1.841750 +H -3.904889 0.422694 -0.089060 +H -2.275194 1.709461 1.085488 +H -1.451041 3.206931 -0.612193 +H -2.531950 2.071399 -1.380456 +H -1.575329 0.200647 -2.838241 +H 0.178777 -0.299486 -4.493307 +H 2.264357 1.043191 -4.555793 +H 2.599922 2.885930 -2.932187 +H 0.864341 3.388502 -1.244794 +H 0.436795 0.651487 0.602544 +H 1.863680 1.629653 3.118052 +H 1.001597 0.294614 3.947331 +H 2.445350 0.199004 1.352302 +H 1.366360 -2.848128 0.439051 +H 2.813024 -3.109043 1.459042 +H 2.409444 -0.941884 -0.568347 +H 5.929884 -0.520571 -0.903456 +H 5.154801 0.981538 1.022520 +H 3.314985 2.373993 0.347051 +H 6.526542 1.977699 -0.864471 +H 5.011142 2.419281 -1.689813 +H 5.399080 3.137889 -0.135858 +H 3.307237 0.238349 -1.955679 +H 4.001137 -1.201178 -2.351668 diff --git a/structures_3d/FBOZXECLQNJBKD-ZDUSSCGKSA-N.pdb b/structures_3d/FBOZXECLQNJBKD-ZDUSSCGKSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bd203ad33a4217e1b0eb79ac135a8f71d05673af --- /dev/null +++ b/structures_3d/FBOZXECLQNJBKD-ZDUSSCGKSA-N.pdb @@ -0,0 +1,84 @@ +HETATM 1 C1 UNL 1 2.528 2.854 -2.953 1.00 0.00 C +HETATM 2 N1 UNL 1 2.421 1.440 -2.608 1.00 0.00 N +HETATM 3 C2 UNL 1 3.680 0.673 -2.538 1.00 0.00 C +HETATM 4 C3 UNL 1 4.214 0.528 -1.128 1.00 0.00 C +HETATM 5 C4 UNL 1 4.727 1.615 -0.444 1.00 0.00 C +HETATM 6 N2 UNL 1 5.210 1.534 0.819 1.00 0.00 N +HETATM 7 C5 UNL 1 5.163 0.346 1.433 1.00 0.00 C +HETATM 8 C6 UNL 1 4.648 -0.762 0.749 1.00 0.00 C +HETATM 9 N3 UNL 1 4.178 -0.688 -0.536 1.00 0.00 N +HETATM 10 C7 UNL 1 4.647 -1.929 1.506 1.00 0.00 C +HETATM 11 N4 UNL 1 5.104 -2.010 2.765 1.00 0.00 N +HETATM 12 C8 UNL 1 5.556 -0.882 3.304 1.00 0.00 C +HETATM 13 N5 UNL 1 5.618 0.288 2.681 1.00 0.00 N +HETATM 14 N6 UNL 1 6.030 -0.940 4.597 1.00 0.00 N +HETATM 15 N7 UNL 1 4.209 -3.144 0.948 1.00 0.00 N +HETATM 16 C9 UNL 1 1.255 0.947 -2.023 1.00 0.00 C +HETATM 17 C10 UNL 1 0.202 1.790 -1.622 1.00 0.00 C +HETATM 18 C11 UNL 1 -0.973 1.298 -1.032 1.00 0.00 C +HETATM 19 C12 UNL 1 -1.141 -0.073 -0.841 1.00 0.00 C +HETATM 20 C13 UNL 1 -0.116 -0.935 -1.226 1.00 0.00 C +HETATM 21 C14 UNL 1 1.053 -0.429 -1.811 1.00 0.00 C +HETATM 22 C15 UNL 1 -2.364 -0.650 -0.216 1.00 0.00 C +HETATM 23 O1 UNL 1 -2.333 -1.767 0.289 1.00 0.00 O +HETATM 24 N8 UNL 1 -3.510 0.118 -0.289 1.00 0.00 N +HETATM 25 C16 UNL 1 -4.799 -0.454 0.122 1.00 0.00 C +HETATM 26 C17 UNL 1 -5.715 0.680 0.609 1.00 0.00 C +HETATM 27 C18 UNL 1 -6.943 0.208 1.392 1.00 0.00 C +HETATM 28 C19 UNL 1 -6.588 -0.365 2.739 1.00 0.00 C +HETATM 29 O2 UNL 1 -5.503 -0.328 3.292 1.00 0.00 O +HETATM 30 O3 UNL 1 -7.648 -0.939 3.339 1.00 0.00 O +HETATM 31 C20 UNL 1 -5.447 -1.183 -1.066 1.00 0.00 C +HETATM 32 O4 UNL 1 -6.439 -1.894 -1.020 1.00 0.00 O +HETATM 33 O5 UNL 1 -4.884 -0.902 -2.263 1.00 0.00 O +HETATM 34 H1 UNL 1 3.429 3.052 -3.546 1.00 0.00 H +HETATM 35 H2 UNL 1 2.582 3.475 -2.053 1.00 0.00 H +HETATM 36 H3 UNL 1 1.681 3.176 -3.568 1.00 0.00 H +HETATM 37 H4 UNL 1 3.556 -0.315 -2.997 1.00 0.00 H +HETATM 38 H5 UNL 1 4.456 1.157 -3.145 1.00 0.00 H +HETATM 39 H6 UNL 1 4.769 2.603 -0.889 1.00 0.00 H +HETATM 40 H7 UNL 1 6.322 -1.880 4.826 1.00 0.00 H +HETATM 41 H8 UNL 1 6.687 -0.191 4.766 1.00 0.00 H +HETATM 42 H9 UNL 1 3.340 -3.013 0.439 1.00 0.00 H +HETATM 43 H10 UNL 1 4.156 -3.842 1.684 1.00 0.00 H +HETATM 44 H11 UNL 1 0.279 2.868 -1.734 1.00 0.00 H +HETATM 45 H12 UNL 1 -1.727 2.008 -0.705 1.00 0.00 H +HETATM 46 H13 UNL 1 -0.218 -2.008 -1.079 1.00 0.00 H +HETATM 47 H14 UNL 1 1.805 -1.157 -2.102 1.00 0.00 H +HETATM 48 H15 UNL 1 -3.552 0.769 -1.062 1.00 0.00 H +HETATM 49 H16 UNL 1 -4.616 -1.195 0.906 1.00 0.00 H +HETATM 50 H17 UNL 1 -5.138 1.369 1.239 1.00 0.00 H +HETATM 51 H18 UNL 1 -6.058 1.267 -0.254 1.00 0.00 H +HETATM 52 H19 UNL 1 -7.508 -0.537 0.825 1.00 0.00 H +HETATM 53 H20 UNL 1 -7.599 1.069 1.571 1.00 0.00 H +HETATM 54 H21 UNL 1 -7.291 -1.269 4.190 1.00 0.00 H +HETATM 55 H22 UNL 1 -5.394 -1.454 -2.894 1.00 0.00 H +CONECT 1 2 34 35 36 +CONECT 2 3 16 +CONECT 3 4 37 38 +CONECT 4 5 9 9 +CONECT 5 6 6 39 +CONECT 6 7 +CONECT 7 8 13 13 +CONECT 8 9 10 10 +CONECT 10 11 15 +CONECT 11 12 12 +CONECT 12 13 14 +CONECT 14 40 41 +CONECT 15 42 43 +CONECT 16 17 21 21 +CONECT 17 18 18 44 +CONECT 18 19 45 +CONECT 19 20 20 22 +CONECT 20 21 46 +CONECT 21 47 +CONECT 22 23 23 24 +CONECT 24 25 48 +CONECT 25 26 31 49 +CONECT 26 27 50 51 +CONECT 27 28 52 53 +CONECT 28 29 29 30 +CONECT 30 54 +CONECT 31 32 32 33 +CONECT 33 55 +END diff --git a/structures_3d/FBOZXECLQNJBKD-ZDUSSCGKSA-N.sdf b/structures_3d/FBOZXECLQNJBKD-ZDUSSCGKSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ab30d049ff0457070d1bcdb2a6a6b67061718823 --- /dev/null +++ b/structures_3d/FBOZXECLQNJBKD-ZDUSSCGKSA-N.sdf @@ -0,0 +1,117 @@ + + RDKit 3D + + 55 57 0 0 0 0 0 0 0 0999 V2000 + 2.5284 2.8538 -2.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4212 1.4399 -2.6082 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6804 0.6732 -2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2143 0.5282 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7269 1.6149 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2098 1.5340 0.8188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1629 0.3465 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6482 -0.7619 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1782 -0.6884 -0.5357 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6471 -1.9292 1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1039 -2.0102 2.7652 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5556 -0.8821 3.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6176 0.2880 2.6806 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0298 -0.9401 4.5968 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2091 -3.1444 0.9484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2548 0.9468 -2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2023 1.7901 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9733 1.2983 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1407 -0.0728 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1162 -0.9345 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0535 -0.4285 -1.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3639 -0.6505 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3332 -1.7669 0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5100 0.1180 -0.2887 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7992 -0.4537 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7153 0.6800 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9435 0.2079 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5882 -0.3648 2.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5028 -0.3279 3.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6476 -0.9389 3.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4473 -1.1829 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4395 -1.8941 -1.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8838 -0.9022 -2.2628 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4287 3.0519 -3.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5816 3.4753 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6806 3.1761 -3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5561 -0.3148 -2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4562 1.1569 -3.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7690 2.6026 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3219 -1.8796 4.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6865 -0.1905 4.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3398 -3.0134 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1558 -3.8417 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2792 2.8681 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7271 2.0083 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2183 -2.0078 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8048 -1.1571 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5517 0.7692 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6157 -1.1948 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1375 1.3693 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0583 1.2671 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5078 -0.5373 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5987 1.0691 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2906 -1.2690 4.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3939 -1.4535 -2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 10 15 1 0 + 2 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 19 22 1 0 + 22 23 2 0 + 22 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 28 30 1 0 + 25 31 1 0 + 31 32 2 0 + 31 33 1 0 + 9 4 2 0 + 13 7 2 0 + 21 16 2 0 + 1 34 1 0 + 1 35 1 0 + 1 36 1 0 + 3 37 1 0 + 3 38 1 0 + 5 39 1 0 + 14 40 1 0 + 14 41 1 0 + 15 42 1 0 + 15 43 1 0 + 17 44 1 0 + 18 45 1 0 + 20 46 1 0 + 21 47 1 0 + 24 48 1 0 + 25 49 1 0 + 26 50 1 0 + 26 51 1 0 + 27 52 1 0 + 27 53 1 0 + 30 54 1 0 + 33 55 1 0 +M END diff --git a/structures_3d/FBOZXECLQNJBKD-ZDUSSCGKSA-N.xyz b/structures_3d/FBOZXECLQNJBKD-ZDUSSCGKSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9186a190894f5c6f3a9d10a398926c912fb50b40 --- /dev/null +++ b/structures_3d/FBOZXECLQNJBKD-ZDUSSCGKSA-N.xyz @@ -0,0 +1,57 @@ +55 + +C 2.528415 2.853783 -2.953415 +N 2.421197 1.439896 -2.608226 +C 3.680440 0.673172 -2.537577 +C 4.214298 0.528247 -1.128153 +C 4.726927 1.614865 -0.444308 +N 5.209828 1.534003 0.818776 +C 5.162945 0.346470 1.433080 +C 4.648246 -0.761881 0.748681 +N 4.178178 -0.688369 -0.535736 +C 4.647113 -1.929179 1.506333 +N 5.103882 -2.010238 2.765198 +C 5.555556 -0.882052 3.304480 +N 5.617573 0.287986 2.680582 +N 6.029846 -0.940137 4.596783 +N 4.209078 -3.144393 0.948405 +C 1.254837 0.946758 -2.022563 +C 0.202332 1.790103 -1.622275 +C -0.973278 1.298263 -1.032461 +C -1.140749 -0.072779 -0.840875 +C -0.116167 -0.934505 -1.226233 +C 1.053487 -0.428540 -1.810660 +C -2.363918 -0.650453 -0.216251 +O -2.333225 -1.766885 0.288543 +N -3.510041 0.117970 -0.288664 +C -4.799241 -0.453722 0.121792 +C -5.715321 0.680047 0.608760 +C -6.943497 0.207947 1.392482 +C -6.588215 -0.364816 2.738693 +O -5.502840 -0.327899 3.291756 +O -7.647593 -0.938946 3.339334 +C -5.447304 -1.182881 -1.065572 +O -6.439487 -1.894084 -1.019920 +O -4.883824 -0.902159 -2.262827 +H 3.428727 3.051870 -3.545764 +H 2.581609 3.475333 -2.053058 +H 1.680644 3.176133 -3.568374 +H 3.556052 -0.314767 -2.996521 +H 4.456188 1.156930 -3.145212 +H 4.768964 2.602595 -0.889388 +H 6.321913 -1.879604 4.826310 +H 6.686516 -0.190535 4.766301 +H 3.339782 -3.013403 0.439445 +H 4.155830 -3.841736 1.684128 +H 0.279164 2.868065 -1.733532 +H -1.727097 2.008282 -0.705338 +H -0.218272 -2.007793 -1.078889 +H 1.804756 -1.157111 -2.101739 +H -3.551735 0.769234 -1.062415 +H -4.615666 -1.194817 0.905946 +H -5.137541 1.369306 1.239062 +H -6.058296 1.267065 -0.253682 +H -7.507794 -0.537250 0.824655 +H -7.598726 1.069111 1.571189 +H -7.290617 -1.268992 4.190360 +H -5.393877 -1.453505 -2.893740 diff --git a/structures_3d/FBSMERQALIEGJT-UHFFFAOYSA-N.pdb b/structures_3d/FBSMERQALIEGJT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a5131ac15eab8a1b2de88c2654302b532c290cae --- /dev/null +++ b/structures_3d/FBSMERQALIEGJT-UHFFFAOYSA-N.pdb @@ -0,0 +1,64 @@ +HETATM 1 C1 UNL 1 -2.356 -1.358 3.532 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.836 -2.006 2.372 1.00 0.00 N +HETATM 3 C2 UNL 1 -2.893 -2.129 1.389 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.673 -1.298 1.794 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.204 -0.023 1.259 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.268 0.920 0.594 1.00 0.00 C +HETATM 7 N2 UNL 1 0.402 0.352 -0.560 1.00 0.00 N +HETATM 8 C6 UNL 1 1.651 -0.278 -0.337 1.00 0.00 C +HETATM 9 C7 UNL 1 2.201 -0.288 0.934 1.00 0.00 C +HETATM 10 C8 UNL 1 3.439 -0.894 1.199 1.00 0.00 C +HETATM 11 C9 UNL 1 4.159 -1.503 0.199 1.00 0.00 C +HETATM 12 C10 UNL 1 3.608 -1.488 -1.059 1.00 0.00 C +HETATM 13 C11 UNL 1 2.394 -0.895 -1.320 1.00 0.00 C +HETATM 14 S1 UNL 1 1.840 -0.957 -3.011 1.00 0.00 S +HETATM 15 C12 UNL 1 0.275 -0.102 -2.986 1.00 0.00 C +HETATM 16 C13 UNL 1 -0.241 0.428 -1.821 1.00 0.00 C +HETATM 17 C14 UNL 1 -1.473 1.054 -1.939 1.00 0.00 C +HETATM 18 C15 UNL 1 -2.139 1.137 -3.172 1.00 0.00 C +HETATM 19 C16 UNL 1 -1.599 0.600 -4.316 1.00 0.00 C +HETATM 20 C17 UNL 1 -0.381 -0.019 -4.196 1.00 0.00 C +HETATM 21 CL1 UNL 1 -3.692 1.930 -3.309 1.00 0.00 CL +HETATM 22 CL2 UNL 1 -2.250 2.373 -0.871 1.00 0.00 CL +HETATM 23 H1 UNL 1 -2.837 -2.139 4.164 1.00 0.00 H +HETATM 24 H2 UNL 1 -1.521 -0.897 4.098 1.00 0.00 H +HETATM 25 H3 UNL 1 -3.131 -0.626 3.244 1.00 0.00 H +HETATM 26 H4 UNL 1 -3.486 -3.046 1.683 1.00 0.00 H +HETATM 27 H5 UNL 1 -2.521 -2.274 0.351 1.00 0.00 H +HETATM 28 H6 UNL 1 -3.625 -1.294 1.445 1.00 0.00 H +HETATM 29 H7 UNL 1 -0.261 -2.007 1.060 1.00 0.00 H +HETATM 30 H8 UNL 1 0.030 -1.193 2.655 1.00 0.00 H +HETATM 31 H9 UNL 1 -1.718 0.480 2.135 1.00 0.00 H +HETATM 32 H10 UNL 1 -2.066 -0.306 0.588 1.00 0.00 H +HETATM 33 H11 UNL 1 0.425 1.425 1.312 1.00 0.00 H +HETATM 34 H12 UNL 1 -0.847 1.790 0.228 1.00 0.00 H +HETATM 35 H13 UNL 1 1.750 0.160 1.796 1.00 0.00 H +HETATM 36 H14 UNL 1 3.865 -0.901 2.188 1.00 0.00 H +HETATM 37 H15 UNL 1 5.112 -1.972 0.389 1.00 0.00 H +HETATM 38 H16 UNL 1 4.194 -1.978 -1.847 1.00 0.00 H +HETATM 39 H17 UNL 1 -2.009 1.500 -1.129 1.00 0.00 H +HETATM 40 H18 UNL 1 -2.118 0.669 -5.259 1.00 0.00 H +HETATM 41 H19 UNL 1 0.035 -0.442 -5.119 1.00 0.00 H +HETATM 42 H20 UNL 1 -1.199 3.010 -0.271 1.00 0.00 H +CONECT 1 2 23 24 25 +CONECT 2 3 4 +CONECT 3 26 27 28 +CONECT 4 5 29 30 +CONECT 5 6 31 32 +CONECT 6 7 33 34 +CONECT 7 8 16 +CONECT 8 9 9 13 +CONECT 9 10 35 +CONECT 10 11 11 36 +CONECT 11 12 37 +CONECT 12 13 13 38 +CONECT 13 14 +CONECT 14 15 +CONECT 15 16 16 20 +CONECT 16 17 +CONECT 17 18 18 39 +CONECT 18 19 21 +CONECT 19 20 20 40 +CONECT 20 41 +CONECT 22 42 +END diff --git a/structures_3d/FBSMERQALIEGJT-UHFFFAOYSA-N.sdf b/structures_3d/FBSMERQALIEGJT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..84347809ac533401f9e0d9e8391bd165a60fb795 --- /dev/null +++ b/structures_3d/FBSMERQALIEGJT-UHFFFAOYSA-N.sdf @@ -0,0 +1,90 @@ + + RDKit 3D + + 42 43 0 0 0 0 0 0 0 0999 V2000 + -2.3559 -1.3583 3.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8359 -2.0057 2.3721 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8932 -2.1291 1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6735 -1.2983 1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2040 -0.0226 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2677 0.9199 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4021 0.3516 -0.5602 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6508 -0.2778 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2008 -0.2881 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4393 -0.8936 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1592 -1.5033 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6081 -1.4885 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3945 -0.8954 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8401 -0.9569 -3.0113 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2749 -0.1016 -2.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2410 0.4282 -1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4727 1.0543 -1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1386 1.1370 -3.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5989 0.6003 -4.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3806 -0.0194 -4.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6920 1.9300 -3.3086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2505 2.3732 -0.8707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8373 -2.1394 4.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5206 -0.8970 4.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1311 -0.6260 3.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4856 -3.0462 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5214 -2.2736 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6248 -1.2944 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2606 -2.0065 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0305 -1.1932 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7182 0.4802 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0662 -0.3061 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4248 1.4252 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8465 1.7904 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7498 0.1604 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8650 -0.9011 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1124 -1.9720 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1942 -1.9783 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0092 1.5000 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1180 0.6686 -5.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0348 -0.4419 -5.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1987 3.0102 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 18 21 1 0 + 16 7 1 0 + 13 8 1 0 + 20 15 1 0 + 1 23 1 0 + 1 24 1 0 + 1 25 1 0 + 3 26 1 0 + 3 27 1 0 + 3 28 1 0 + 4 29 1 0 + 4 30 1 0 + 5 31 1 0 + 5 32 1 0 + 6 33 1 0 + 6 34 1 0 + 9 35 1 0 + 10 36 1 0 + 11 37 1 0 + 12 38 1 0 + 17 39 1 0 + 19 40 1 0 + 20 41 1 0 + 22 42 1 0 +M END diff --git a/structures_3d/FBSMERQALIEGJT-UHFFFAOYSA-N.xyz b/structures_3d/FBSMERQALIEGJT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8e1d351d0ab94e9a2ffe9ffd1969b0c6e06de410 --- /dev/null +++ b/structures_3d/FBSMERQALIEGJT-UHFFFAOYSA-N.xyz @@ -0,0 +1,44 @@ +42 + +C -2.355939 -1.358340 3.532253 +N -1.835886 -2.005672 2.372131 +C -2.893228 -2.129073 1.389241 +C -0.673488 -1.298322 1.794074 +C -1.203988 -0.022568 1.259318 +C -0.267743 0.919851 0.593911 +N 0.402141 0.351585 -0.560235 +C 1.650840 -0.277841 -0.337392 +C 2.200786 -0.288122 0.934491 +C 3.439282 -0.893638 1.198587 +C 4.159219 -1.503330 0.198938 +C 3.608134 -1.488498 -1.059480 +C 2.394451 -0.895426 -1.319534 +S 1.840052 -0.956948 -3.011297 +C 0.274927 -0.101621 -2.986083 +C -0.241009 0.428183 -1.820514 +C -1.472713 1.054305 -1.939130 +C -2.138589 1.136995 -3.172001 +C -1.598900 0.600327 -4.315965 +C -0.380585 -0.019424 -4.196095 +Cl -3.692047 1.930023 -3.308611 +Cl -2.250478 2.373158 -0.870673 +H -2.837342 -2.139448 4.163652 +H -1.520581 -0.896966 4.097508 +H -3.131112 -0.625953 3.243849 +H -3.485613 -3.046239 1.682663 +H -2.521437 -2.273627 0.350500 +H -3.624771 -1.294438 1.445449 +H -0.260558 -2.006547 1.060112 +H 0.030470 -1.193191 2.655425 +H -1.718250 0.480184 2.135172 +H -2.066174 -0.306143 0.588277 +H 0.424832 1.425249 1.312030 +H -0.846539 1.790401 0.227748 +H 1.749794 0.160380 1.795983 +H 3.864971 -0.901146 2.187952 +H 5.112439 -1.971960 0.389407 +H 4.194195 -1.978300 -1.846929 +H -2.009241 1.499984 -1.128751 +H -2.117962 0.668566 -5.259324 +H 0.034824 -0.441925 -5.118917 +H -1.198686 3.010175 -0.271387 diff --git a/structures_3d/FBUKVWPVBMHYJY-UHFFFAOYSA-N.pdb b/structures_3d/FBUKVWPVBMHYJY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..70b2d346b6d49865dca5b3bcf3003ec9cb8be754 --- /dev/null +++ b/structures_3d/FBUKVWPVBMHYJY-UHFFFAOYSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 -3.916 0.530 0.161 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.647 -0.052 0.722 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.446 0.854 0.455 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.156 0.368 1.120 1.00 0.00 C +HETATM 5 C5 UNL 1 0.334 -1.017 0.685 1.00 0.00 C +HETATM 6 C6 UNL 1 0.576 -1.192 -0.815 1.00 0.00 C +HETATM 7 C7 UNL 1 1.579 -0.232 -1.464 1.00 0.00 C +HETATM 8 C8 UNL 1 3.036 -0.436 -1.038 1.00 0.00 C +HETATM 9 C9 UNL 1 3.465 0.434 0.133 1.00 0.00 C +HETATM 10 O1 UNL 1 -4.041 1.544 -0.502 1.00 0.00 O +HETATM 11 O2 UNL 1 -4.990 -0.225 0.465 1.00 0.00 O +HETATM 12 H1 UNL 1 -2.497 -1.032 0.259 1.00 0.00 H +HETATM 13 H2 UNL 1 -2.778 -0.181 1.802 1.00 0.00 H +HETATM 14 H3 UNL 1 -1.296 0.967 -0.626 1.00 0.00 H +HETATM 15 H4 UNL 1 -1.665 1.862 0.833 1.00 0.00 H +HETATM 16 H5 UNL 1 0.629 1.110 0.936 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.304 0.353 2.208 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.395 -1.771 1.005 1.00 0.00 H +HETATM 19 H8 UNL 1 1.252 -1.258 1.232 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.381 -1.095 -1.343 1.00 0.00 H +HETATM 21 H10 UNL 1 0.907 -2.223 -0.993 1.00 0.00 H +HETATM 22 H11 UNL 1 1.530 -0.417 -2.546 1.00 0.00 H +HETATM 23 H12 UNL 1 1.273 0.811 -1.327 1.00 0.00 H +HETATM 24 H13 UNL 1 3.232 -1.491 -0.812 1.00 0.00 H +HETATM 25 H14 UNL 1 3.679 -0.175 -1.889 1.00 0.00 H +HETATM 26 H15 UNL 1 2.943 0.169 1.055 1.00 0.00 H +HETATM 27 H16 UNL 1 4.537 0.313 0.316 1.00 0.00 H +HETATM 28 H17 UNL 1 3.278 1.493 -0.076 1.00 0.00 H +HETATM 29 H18 UNL 1 -5.739 0.249 0.047 1.00 0.00 H +CONECT 1 2 10 10 11 +CONECT 2 3 12 13 +CONECT 3 4 14 15 +CONECT 4 5 16 17 +CONECT 5 6 18 19 +CONECT 6 7 20 21 +CONECT 7 8 22 23 +CONECT 8 9 24 25 +CONECT 9 26 27 28 +CONECT 11 29 +END diff --git a/structures_3d/FBUKVWPVBMHYJY-UHFFFAOYSA-N.sdf b/structures_3d/FBUKVWPVBMHYJY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f10902a276be6be472e0fc3c6a2c91fc81201e38 --- /dev/null +++ b/structures_3d/FBUKVWPVBMHYJY-UHFFFAOYSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + -3.9162 0.5297 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6465 -0.0522 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4460 0.8543 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1555 0.3679 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3339 -1.0170 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5759 -1.1916 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5795 -0.2320 -1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0365 -0.4363 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4645 0.4344 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0411 1.5445 -0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9905 -0.2253 0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4966 -1.0325 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7783 -0.1809 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 0.9673 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6647 1.8616 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6294 1.1097 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3035 0.3527 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3955 -1.7712 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2517 -1.2579 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3807 -1.0954 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9068 -2.2228 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5301 -0.4169 -2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2731 0.8106 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2320 -1.4907 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6786 -0.1753 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9433 0.1686 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5373 0.3130 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2781 1.4927 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7390 0.2491 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 1 10 2 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 9 26 1 0 + 9 27 1 0 + 9 28 1 0 + 11 29 1 0 +M END diff --git a/structures_3d/FBUKVWPVBMHYJY-UHFFFAOYSA-N.xyz b/structures_3d/FBUKVWPVBMHYJY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f446ddddc20139aa48fd00f482eb92185166eeaf --- /dev/null +++ b/structures_3d/FBUKVWPVBMHYJY-UHFFFAOYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C -3.916154 0.529697 0.160770 +C -2.646507 -0.052167 0.722171 +C -1.446012 0.854274 0.454677 +C -0.155541 0.367876 1.120415 +C 0.333937 -1.017049 0.684631 +C 0.575878 -1.191561 -0.815459 +C 1.579476 -0.231970 -1.464434 +C 3.036476 -0.436324 -1.037950 +C 3.464505 0.434435 0.133177 +O -4.041112 1.544465 -0.502149 +O -4.990474 -0.225290 0.465473 +H -2.496588 -1.032463 0.258819 +H -2.778350 -0.180917 1.802118 +H -1.296442 0.967303 -0.625567 +H -1.664701 1.861582 0.832536 +H 0.629394 1.109713 0.935518 +H -0.303533 0.352738 2.207683 +H -0.395462 -1.771235 1.004697 +H 1.251708 -1.257890 1.231978 +H -0.380714 -1.095395 -1.343321 +H 0.906775 -2.222775 -0.993475 +H 1.530107 -0.416878 -2.545954 +H 1.273087 0.810637 -1.326852 +H 3.231991 -1.490655 -0.812454 +H 3.678617 -0.175317 -1.888672 +H 2.943267 0.168577 1.054691 +H 4.537263 0.313037 0.315963 +H 3.278105 1.492740 -0.075555 +H -5.738996 0.249112 0.046523 diff --git a/structures_3d/FCDQIFDSDFRTJL-UHFFFAOYSA-N.pdb b/structures_3d/FCDQIFDSDFRTJL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ea1b2787c1856e6604cb48d10313d6d17816762 --- /dev/null +++ b/structures_3d/FCDQIFDSDFRTJL-UHFFFAOYSA-N.pdb @@ -0,0 +1,51 @@ +HETATM 1 C1 UNL 1 4.510 -0.399 -0.732 1.00 0.00 C +HETATM 2 N1 UNL 1 3.690 0.153 0.408 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 2.561 1.059 -0.032 1.00 0.00 C +HETATM 4 C3 UNL 1 1.474 0.334 -0.836 1.00 0.00 C +HETATM 5 C4 UNL 1 0.717 -0.786 -0.106 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.223 -0.316 1.012 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.539 0.331 0.546 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.543 -0.685 -0.013 1.00 0.00 C +HETATM 9 N2 UNL 1 -3.846 -0.012 -0.398 1.00 0.00 N1+ +HETATM 10 C8 UNL 1 -4.695 0.391 0.784 1.00 0.00 C +HETATM 11 C9 UNL 1 -4.651 -0.875 -1.343 1.00 0.00 C +HETATM 12 C10 UNL 1 4.590 0.856 1.401 1.00 0.00 C +HETATM 13 H1 UNL 1 5.325 -0.993 -0.310 1.00 0.00 H +HETATM 14 H2 UNL 1 3.870 -1.045 -1.336 1.00 0.00 H +HETATM 15 H3 UNL 1 4.899 0.437 -1.319 1.00 0.00 H +HETATM 16 H4 UNL 1 3.298 -0.651 0.914 1.00 0.00 H +HETATM 17 H5 UNL 1 2.133 1.503 0.873 1.00 0.00 H +HETATM 18 H6 UNL 1 3.008 1.862 -0.630 1.00 0.00 H +HETATM 19 H7 UNL 1 1.916 -0.086 -1.747 1.00 0.00 H +HETATM 20 H8 UNL 1 0.753 1.083 -1.184 1.00 0.00 H +HETATM 21 H9 UNL 1 0.143 -1.356 -0.846 1.00 0.00 H +HETATM 22 H10 UNL 1 1.437 -1.495 0.317 1.00 0.00 H +HETATM 23 H11 UNL 1 0.306 0.390 1.661 1.00 0.00 H +HETATM 24 H12 UNL 1 -0.468 -1.180 1.644 1.00 0.00 H +HETATM 25 H13 UNL 1 -1.340 1.113 -0.196 1.00 0.00 H +HETATM 26 H14 UNL 1 -1.976 0.831 1.417 1.00 0.00 H +HETATM 27 H15 UNL 1 -2.143 -1.142 -0.923 1.00 0.00 H +HETATM 28 H16 UNL 1 -2.779 -1.473 0.709 1.00 0.00 H +HETATM 29 H17 UNL 1 -3.629 0.848 -0.919 1.00 0.00 H +HETATM 30 H18 UNL 1 -4.143 1.125 1.374 1.00 0.00 H +HETATM 31 H19 UNL 1 -5.612 0.849 0.403 1.00 0.00 H +HETATM 32 H20 UNL 1 -4.919 -0.502 1.373 1.00 0.00 H +HETATM 33 H21 UNL 1 -5.551 -0.322 -1.627 1.00 0.00 H +HETATM 34 H22 UNL 1 -4.041 -1.066 -2.230 1.00 0.00 H +HETATM 35 H23 UNL 1 -4.905 -1.807 -0.831 1.00 0.00 H +HETATM 36 H24 UNL 1 5.048 1.717 0.907 1.00 0.00 H +HETATM 37 H25 UNL 1 5.348 0.142 1.736 1.00 0.00 H +HETATM 38 H26 UNL 1 3.977 1.168 2.250 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 12 16 +CONECT 3 4 17 18 +CONECT 4 5 19 20 +CONECT 5 6 21 22 +CONECT 6 7 23 24 +CONECT 7 8 25 26 +CONECT 8 9 27 28 +CONECT 9 10 11 29 +CONECT 10 30 31 32 +CONECT 11 33 34 35 +CONECT 12 36 37 38 +END diff --git a/structures_3d/FCDQIFDSDFRTJL-UHFFFAOYSA-N.sdf b/structures_3d/FCDQIFDSDFRTJL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c9e35fbfbfd0924d27ef1bf23fe74f3095a80187 --- /dev/null +++ b/structures_3d/FCDQIFDSDFRTJL-UHFFFAOYSA-N.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 38 37 0 0 0 0 0 0 0 0999 V2000 + 4.5102 -0.3988 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6898 0.1528 0.4079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5614 1.0594 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4735 0.3338 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7166 -0.7860 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2233 -0.3161 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5394 0.3311 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5433 -0.6846 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8462 -0.0122 -0.3983 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6946 0.3910 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6514 -0.8754 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5903 0.8555 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3248 -0.9932 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8705 -1.0452 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8994 0.4372 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2984 -0.6509 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1327 1.5027 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0083 1.8616 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9159 -0.0862 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7531 1.0833 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1426 -1.3556 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4369 -1.4949 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3061 0.3905 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4685 -1.1795 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3396 1.1125 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9758 0.8315 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1429 -1.1424 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7794 -1.4733 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6294 0.8483 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1427 1.1250 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6115 0.8490 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9190 -0.5023 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5507 -0.3222 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0406 -1.0660 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9051 -1.8072 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0478 1.7165 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3484 0.1424 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9766 1.1678 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 2 12 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 6 23 1 0 + 6 24 1 0 + 7 25 1 0 + 7 26 1 0 + 8 27 1 0 + 8 28 1 0 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 10 32 1 0 + 11 33 1 0 + 11 34 1 0 + 11 35 1 0 + 12 36 1 0 + 12 37 1 0 + 12 38 1 0 +M CHG 2 2 1 9 1 +M END diff --git a/structures_3d/FCDQIFDSDFRTJL-UHFFFAOYSA-N.xyz b/structures_3d/FCDQIFDSDFRTJL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..99a7512cc94ba6a0d580dfc2f41c7566611f0724 --- /dev/null +++ b/structures_3d/FCDQIFDSDFRTJL-UHFFFAOYSA-N.xyz @@ -0,0 +1,40 @@ +38 + +C 4.510182 -0.398829 -0.732469 +N 3.689845 0.152849 0.407945 +C 2.561361 1.059410 -0.031853 +C 1.473545 0.333850 -0.836049 +C 0.716622 -0.785977 -0.106350 +C -0.223279 -0.316107 1.012207 +C -1.539365 0.331118 0.545632 +C -2.543346 -0.684597 -0.013172 +N -3.846195 -0.012151 -0.398263 +C -4.694580 0.390964 0.783838 +C -4.651425 -0.875447 -1.343451 +C 4.590257 0.855519 1.401224 +H 5.324812 -0.993158 -0.309604 +H 3.870478 -1.045235 -1.336381 +H 4.899388 0.437228 -1.319211 +H 3.298423 -0.650896 0.913534 +H 2.132711 1.502712 0.872599 +H 3.008326 1.861579 -0.630182 +H 1.915895 -0.086179 -1.746619 +H 0.753100 1.083298 -1.184294 +H 0.142577 -1.355602 -0.845974 +H 1.436939 -1.494874 0.316724 +H 0.306079 0.390468 1.660982 +H -0.468473 -1.179541 1.643710 +H -1.339645 1.112521 -0.195582 +H -1.975840 0.831480 1.417048 +H -2.142878 -1.142381 -0.923251 +H -2.779397 -1.473310 0.709412 +H -3.629351 0.848261 -0.918834 +H -4.142742 1.124995 1.373591 +H -5.611530 0.848988 0.402995 +H -4.919028 -0.502289 1.372589 +H -5.550674 -0.322215 -1.626991 +H -4.040595 -1.066036 -2.229760 +H -4.905068 -1.807227 -0.830996 +H 5.047840 1.716528 0.906776 +H 5.348389 0.142444 1.735711 +H 3.976640 1.167838 2.250307 diff --git a/structures_3d/FCPVYOBCFFNJFS-UHFFFAOYSA-M.pdb b/structures_3d/FCPVYOBCFFNJFS-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..32331884d3be0960158e979ececfee10ebe063fc --- /dev/null +++ b/structures_3d/FCPVYOBCFFNJFS-UHFFFAOYSA-M.pdb @@ -0,0 +1,62 @@ +HETATM 1 O1 UNL 1 -2.354 2.145 -2.402 1.00 0.00 O +HETATM 2 C1 UNL 1 -1.240 1.739 -2.081 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.011 2.019 -2.930 1.00 0.00 C +HETATM 4 C3 UNL 1 1.179 2.524 -2.150 1.00 0.00 C +HETATM 5 C4 UNL 1 2.310 1.715 -1.970 1.00 0.00 C +HETATM 6 C5 UNL 1 3.394 2.175 -1.221 1.00 0.00 C +HETATM 7 C6 UNL 1 3.360 3.446 -0.650 1.00 0.00 C +HETATM 8 C7 UNL 1 2.243 4.259 -0.827 1.00 0.00 C +HETATM 9 C8 UNL 1 1.156 3.801 -1.573 1.00 0.00 C +HETATM 10 N1 UNL 1 -1.011 0.961 -0.973 1.00 0.00 N +HETATM 11 C9 UNL 1 -2.105 0.427 -0.115 1.00 0.00 C +HETATM 12 C10 UNL 1 -2.501 -1.056 -0.376 1.00 0.00 C +HETATM 13 O2 UNL 1 -2.727 -1.747 -1.344 1.00 0.00 O +HETATM 14 N2 UNL 1 -2.359 -1.359 0.944 1.00 0.00 N +HETATM 15 C11 UNL 1 -1.673 -0.110 1.279 1.00 0.00 C +HETATM 16 S1 UNL 1 0.119 -0.548 1.425 1.00 0.00 S +HETATM 17 C12 UNL 1 -0.203 -2.387 1.381 1.00 0.00 C +HETATM 18 C13 UNL 1 -1.738 -2.590 1.461 1.00 0.00 C +HETATM 19 C14 UNL 1 -2.193 -2.947 2.905 1.00 0.00 C +HETATM 20 O3 UNL 1 -2.425 -1.970 3.675 1.00 0.00 O +HETATM 21 O4 UNL 1 -2.261 -4.188 3.145 1.00 0.00 O1- +HETATM 22 C15 UNL 1 0.617 -3.033 2.506 1.00 0.00 C +HETATM 23 C16 UNL 1 0.344 -2.899 0.035 1.00 0.00 C +HETATM 24 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +HETATM 25 H1 UNL 1 -0.275 2.767 -3.689 1.00 0.00 H +HETATM 26 H2 UNL 1 0.238 1.098 -3.471 1.00 0.00 H +HETATM 27 H3 UNL 1 2.351 0.717 -2.401 1.00 0.00 H +HETATM 28 H4 UNL 1 4.262 1.537 -1.076 1.00 0.00 H +HETATM 29 H5 UNL 1 4.202 3.799 -0.061 1.00 0.00 H +HETATM 30 H6 UNL 1 2.212 5.247 -0.375 1.00 0.00 H +HETATM 31 H7 UNL 1 0.285 4.442 -1.693 1.00 0.00 H +HETATM 32 H8 UNL 1 -0.060 0.675 -0.756 1.00 0.00 H +HETATM 33 H9 UNL 1 -2.970 1.099 -0.076 1.00 0.00 H +HETATM 34 H10 UNL 1 -2.098 0.411 2.141 1.00 0.00 H +HETATM 35 H11 UNL 1 -2.050 -3.413 0.805 1.00 0.00 H +HETATM 36 H12 UNL 1 0.459 -4.117 2.529 1.00 0.00 H +HETATM 37 H13 UNL 1 0.364 -2.633 3.494 1.00 0.00 H +HETATM 38 H14 UNL 1 1.693 -2.873 2.362 1.00 0.00 H +HETATM 39 H15 UNL 1 -0.132 -2.419 -0.825 1.00 0.00 H +HETATM 40 H16 UNL 1 1.424 -2.734 -0.053 1.00 0.00 H +HETATM 41 H17 UNL 1 0.174 -3.978 -0.060 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 10 +CONECT 3 4 25 26 +CONECT 4 5 5 9 +CONECT 5 6 27 +CONECT 6 7 7 28 +CONECT 7 8 29 +CONECT 8 9 9 30 +CONECT 9 31 +CONECT 10 11 32 +CONECT 11 12 15 33 +CONECT 12 13 13 14 +CONECT 14 15 18 +CONECT 15 16 34 +CONECT 16 17 +CONECT 17 18 22 23 +CONECT 18 19 35 +CONECT 19 20 20 21 +CONECT 22 36 37 38 +CONECT 23 39 40 41 +END diff --git a/structures_3d/FCPVYOBCFFNJFS-UHFFFAOYSA-M.sdf b/structures_3d/FCPVYOBCFFNJFS-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a6d38c044efe66d3265a0885e3903cbbe8697c8a --- /dev/null +++ b/structures_3d/FCPVYOBCFFNJFS-UHFFFAOYSA-M.sdf @@ -0,0 +1,89 @@ + + RDKit 3D + + 41 42 0 0 0 0 0 0 0 0999 V2000 + -2.3543 2.1445 -2.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2395 1.7392 -2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0115 2.0192 -2.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1793 2.5237 -2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3099 1.7147 -1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3942 2.1747 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3604 3.4456 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2425 4.2589 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1559 3.8011 -1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0113 0.9606 -0.9733 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1051 0.4267 -0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5008 -1.0561 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7274 -1.7469 -1.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3587 -1.3593 0.9436 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6731 -0.1099 1.2792 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1194 -0.5478 1.4246 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2032 -2.3867 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7381 -2.5897 1.4610 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1934 -2.9470 2.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 -1.9697 3.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2609 -4.1882 3.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6174 -3.0330 2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3437 -2.8990 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 + -0.2749 2.7665 -3.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2383 1.0983 -3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3514 0.7166 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2625 1.5371 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2021 3.7989 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2123 5.2470 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2846 4.4424 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0599 0.6746 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9702 1.0990 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0984 0.4114 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0503 -3.4127 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4585 -4.1172 2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3640 -2.6333 3.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6932 -2.8733 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1319 -2.4187 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4244 -2.7340 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1741 -3.9781 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 2 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 17 22 1 0 + 17 23 1 0 + 9 4 1 0 + 15 11 1 0 + 18 14 1 0 + 3 25 1 0 + 3 26 1 0 + 5 27 1 0 + 6 28 1 0 + 7 29 1 0 + 8 30 1 0 + 9 31 1 0 + 10 32 1 0 + 11 33 1 1 + 15 34 1 1 + 18 35 1 6 + 22 36 1 0 + 22 37 1 0 + 22 38 1 0 + 23 39 1 0 + 23 40 1 0 + 23 41 1 0 +M CHG 2 21 -1 24 1 +M END diff --git a/structures_3d/FCPVYOBCFFNJFS-UHFFFAOYSA-M.xyz b/structures_3d/FCPVYOBCFFNJFS-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bf17633a36fa88ab081593ff3345488a34ba6def --- /dev/null +++ b/structures_3d/FCPVYOBCFFNJFS-UHFFFAOYSA-M.xyz @@ -0,0 +1,43 @@ +41 + +O -2.354310 2.144520 -2.401952 +C -1.239529 1.739191 -2.080920 +C -0.011460 2.019166 -2.930457 +C 1.179296 2.523674 -2.149929 +C 2.309941 1.714706 -1.969770 +C 3.394226 2.174726 -1.221486 +C 3.360371 3.445618 -0.650481 +C 2.242522 4.258863 -0.826830 +C 1.155915 3.801083 -1.572820 +N -1.011286 0.960581 -0.973316 +C -2.105107 0.426704 -0.114699 +C -2.500794 -1.056097 -0.376327 +O -2.727367 -1.746872 -1.343855 +N -2.358664 -1.359274 0.943604 +C -1.673098 -0.109946 1.279151 +S 0.119364 -0.547755 1.424628 +C -0.203244 -2.386720 1.381320 +C -1.738150 -2.589748 1.461016 +C -2.193359 -2.946983 2.905030 +O -2.425329 -1.969680 3.675036 +O -2.260931 -4.188203 3.145439 +C 0.617425 -3.032984 2.505796 +C 0.343696 -2.899032 0.035398 +Na 0.000000 0.000000 0.000000 +H -0.274919 2.766532 -3.689091 +H 0.238348 1.098335 -3.471262 +H 2.351428 0.716570 -2.400925 +H 4.262455 1.537130 -1.076269 +H 4.202132 3.798870 -0.061058 +H 2.212295 5.246961 -0.375294 +H 0.284591 4.442379 -1.692931 +H -0.059881 0.674565 -0.755920 +H -2.970250 1.098965 -0.076124 +H -2.098392 0.411420 2.140701 +H -2.050320 -3.412691 0.804616 +H 0.458546 -4.117193 2.529307 +H 0.363982 -2.633281 3.493856 +H 1.693202 -2.873304 2.361528 +H -0.131867 -2.418688 -0.825310 +H 1.424440 -2.734037 -0.052780 +H 0.174080 -3.978070 -0.059914 diff --git a/structures_3d/FDFPDGIMPRFRJP-UHFFFAOYSA-K.pdb b/structures_3d/FDFPDGIMPRFRJP-UHFFFAOYSA-K.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d7f2d58e534d3a1e25c87829e009e693c37ecff0 --- /dev/null +++ b/structures_3d/FDFPDGIMPRFRJP-UHFFFAOYSA-K.pdb @@ -0,0 +1,33 @@ +HETATM 1 O1 UNL 1 -0.006 0.385 -0.000 1.00 0.00 O +HETATM 2 O2 UNL 1 -0.006 0.385 -0.000 1.00 0.00 O +HETATM 3 O3 UNL 1 -0.006 0.385 -0.000 1.00 0.00 O +HETATM 4 O4 UNL 1 -0.006 0.385 -0.000 1.00 0.00 O +HETATM 5 O5 UNL 1 -0.006 0.385 -0.000 1.00 0.00 O +HETATM 6 O6 UNL 1 -0.006 0.385 -0.000 1.00 0.00 O +HETATM 7 O7 UNL 1 -0.006 0.385 -0.000 1.00 0.00 O +HETATM 8 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 9 CL2 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 10 CL3 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 11 LA1 UNL 1 0.000 0.000 0.000 1.00 0.00 LA3+ +HETATM 12 H1 UNL 1 -0.796 -0.195 -0.000 1.00 0.00 H +HETATM 13 H2 UNL 1 0.802 -0.190 0.000 1.00 0.00 H +HETATM 14 H3 UNL 1 -0.796 -0.195 -0.000 1.00 0.00 H +HETATM 15 H4 UNL 1 0.802 -0.190 0.000 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.796 -0.195 -0.000 1.00 0.00 H +HETATM 17 H6 UNL 1 0.802 -0.190 0.000 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.796 -0.195 -0.000 1.00 0.00 H +HETATM 19 H8 UNL 1 0.802 -0.190 0.000 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.796 -0.195 -0.000 1.00 0.00 H +HETATM 21 H10 UNL 1 0.802 -0.190 0.000 1.00 0.00 H +HETATM 22 H11 UNL 1 -0.796 -0.195 -0.000 1.00 0.00 H +HETATM 23 H12 UNL 1 0.802 -0.190 0.000 1.00 0.00 H +HETATM 24 H13 UNL 1 -0.796 -0.195 -0.000 1.00 0.00 H +HETATM 25 H14 UNL 1 0.802 -0.190 0.000 1.00 0.00 H +CONECT 1 12 13 +CONECT 2 14 15 +CONECT 3 16 17 +CONECT 4 18 19 +CONECT 5 20 21 +CONECT 6 22 23 +CONECT 7 24 25 +END diff --git a/structures_3d/FDFPDGIMPRFRJP-UHFFFAOYSA-K.sdf b/structures_3d/FDFPDGIMPRFRJP-UHFFFAOYSA-K.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0e28723b555882fa50405d4a46ea6f22818c86dc --- /dev/null +++ b/structures_3d/FDFPDGIMPRFRJP-UHFFFAOYSA-K.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 25 14 0 0 0 0 0 0 0 0999 V2000 + -0.0057 0.3852 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0057 0.3852 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0057 0.3852 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0057 0.3852 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0057 0.3852 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0057 0.3852 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0057 0.3852 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 La 0 0 0 0 0 15 0 0 0 0 0 0 + -0.7961 -0.1947 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8018 -0.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7961 -0.1947 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8018 -0.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7961 -0.1947 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8018 -0.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7961 -0.1947 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8018 -0.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7961 -0.1947 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8018 -0.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7961 -0.1947 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8018 -0.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7961 -0.1947 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8018 -0.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 6 22 1 0 + 6 23 1 0 + 7 24 1 0 + 7 25 1 0 +M CHG 4 8 -1 9 -1 10 -1 11 3 +M END diff --git a/structures_3d/FDFPDGIMPRFRJP-UHFFFAOYSA-K.xyz b/structures_3d/FDFPDGIMPRFRJP-UHFFFAOYSA-K.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8d80fae6855464e4f3ded7372e76d189a046b418 --- /dev/null +++ b/structures_3d/FDFPDGIMPRFRJP-UHFFFAOYSA-K.xyz @@ -0,0 +1,27 @@ +25 + +O -0.005703 0.385159 -0.000000 +O -0.005703 0.385159 -0.000000 +O -0.005703 0.385159 -0.000000 +O -0.005703 0.385159 -0.000000 +O -0.005703 0.385159 -0.000000 +O -0.005703 0.385159 -0.000000 +O -0.005703 0.385159 -0.000000 +Cl 0.000000 0.000000 0.000000 +Cl 0.000000 0.000000 0.000000 +Cl 0.000000 0.000000 0.000000 +La 0.000000 0.000000 0.000000 +H -0.796078 -0.194675 -0.000000 +H 0.801781 -0.190484 0.000000 +H -0.796078 -0.194675 -0.000000 +H 0.801781 -0.190484 0.000000 +H -0.796078 -0.194675 -0.000000 +H 0.801781 -0.190484 0.000000 +H -0.796078 -0.194675 -0.000000 +H 0.801781 -0.190484 0.000000 +H -0.796078 -0.194675 -0.000000 +H 0.801781 -0.190484 0.000000 +H -0.796078 -0.194675 -0.000000 +H 0.801781 -0.190484 0.000000 +H -0.796078 -0.194675 -0.000000 +H 0.801781 -0.190484 0.000000 diff --git a/structures_3d/FDHTXOIBZNXXOE-UHFFFAOYSA-N.pdb b/structures_3d/FDHTXOIBZNXXOE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9cf1a9c8a4f3f7c6f356c8ff0737119d4b4473cc --- /dev/null +++ b/structures_3d/FDHTXOIBZNXXOE-UHFFFAOYSA-N.pdb @@ -0,0 +1,114 @@ +HETATM 1 C1 UNL 1 -8.151 -5.446 0.344 1.00 0.00 C +HETATM 2 S1 UNL 1 -8.592 -3.689 0.318 1.00 0.00 S +HETATM 3 C2 UNL 1 -7.911 -3.246 -1.319 1.00 0.00 C +HETATM 4 C3 UNL 1 -6.895 -2.107 -1.234 1.00 0.00 C +HETATM 5 C4 UNL 1 -5.444 -2.559 -1.003 1.00 0.00 C +HETATM 6 C5 UNL 1 -4.509 -1.333 -1.054 1.00 0.00 C +HETATM 7 O1 UNL 1 -3.726 -1.140 -1.981 1.00 0.00 O +HETATM 8 N1 UNL 1 -4.612 -0.482 0.027 1.00 0.00 N +HETATM 9 C6 UNL 1 -3.702 0.656 0.188 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.399 0.134 0.842 1.00 0.00 C +HETATM 11 O2 UNL 1 -2.048 0.424 1.983 1.00 0.00 O +HETATM 12 N2 UNL 1 -1.680 -0.723 0.034 1.00 0.00 N +HETATM 13 C8 UNL 1 -0.325 -1.107 0.366 1.00 0.00 C +HETATM 14 C9 UNL 1 0.683 -0.130 -0.250 1.00 0.00 C +HETATM 15 O3 UNL 1 0.377 0.741 -1.060 1.00 0.00 O +HETATM 16 N3 UNL 1 1.980 -0.348 0.147 1.00 0.00 N +HETATM 17 C10 UNL 1 3.066 0.485 -0.325 1.00 0.00 C +HETATM 18 C11 UNL 1 4.402 -0.170 0.020 1.00 0.00 C +HETATM 19 O4 UNL 1 4.491 -1.124 0.791 1.00 0.00 O +HETATM 20 N4 UNL 1 5.489 0.409 -0.600 1.00 0.00 N +HETATM 21 C12 UNL 1 6.858 0.007 -0.242 1.00 0.00 C +HETATM 22 C13 UNL 1 7.303 0.911 0.905 1.00 0.00 C +HETATM 23 O5 UNL 1 7.050 2.103 1.009 1.00 0.00 O +HETATM 24 O6 UNL 1 8.042 0.280 1.836 1.00 0.00 O +HETATM 25 C14 UNL 1 7.788 0.187 -1.447 1.00 0.00 C +HETATM 26 C15 UNL 1 9.178 -0.363 -1.239 1.00 0.00 C +HETATM 27 C16 UNL 1 9.398 -1.748 -1.220 1.00 0.00 C +HETATM 28 C17 UNL 1 10.682 -2.256 -1.023 1.00 0.00 C +HETATM 29 C18 UNL 1 11.749 -1.384 -0.846 1.00 0.00 C +HETATM 30 C19 UNL 1 11.553 -0.007 -0.861 1.00 0.00 C +HETATM 31 C20 UNL 1 10.267 0.502 -1.057 1.00 0.00 C +HETATM 32 O7 UNL 1 12.987 -1.924 -0.661 1.00 0.00 O +HETATM 33 C21 UNL 1 -4.380 1.744 1.031 1.00 0.00 C +HETATM 34 C22 UNL 1 -3.632 3.081 0.954 1.00 0.00 C +HETATM 35 C23 UNL 1 -4.219 4.152 1.874 1.00 0.00 C +HETATM 36 N5 UNL 1 -5.592 4.490 1.530 1.00 0.00 N +HETATM 37 C24 UNL 1 -5.901 5.224 0.437 1.00 0.00 C +HETATM 38 N6 UNL 1 -5.055 5.811 -0.324 1.00 0.00 N +HETATM 39 N7 UNL 1 -7.234 5.278 0.245 1.00 0.00 N +HETATM 40 N8 UNL 1 -5.253 -3.282 0.265 1.00 0.00 N +HETATM 41 H1 UNL 1 -7.067 -5.574 0.298 1.00 0.00 H +HETATM 42 H2 UNL 1 -8.619 -5.966 -0.495 1.00 0.00 H +HETATM 43 H3 UNL 1 -8.513 -5.893 1.273 1.00 0.00 H +HETATM 44 H4 UNL 1 -7.487 -4.119 -1.826 1.00 0.00 H +HETATM 45 H5 UNL 1 -8.765 -2.911 -1.918 1.00 0.00 H +HETATM 46 H6 UNL 1 -7.203 -1.360 -0.491 1.00 0.00 H +HETATM 47 H7 UNL 1 -6.916 -1.577 -2.197 1.00 0.00 H +HETATM 48 H8 UNL 1 -5.136 -3.228 -1.815 1.00 0.00 H +HETATM 49 H9 UNL 1 -5.029 -0.862 0.867 1.00 0.00 H +HETATM 50 H10 UNL 1 -3.455 1.054 -0.803 1.00 0.00 H +HETATM 51 H11 UNL 1 -1.937 -0.733 -0.954 1.00 0.00 H +HETATM 52 H12 UNL 1 -0.151 -2.100 -0.057 1.00 0.00 H +HETATM 53 H13 UNL 1 -0.191 -1.139 1.452 1.00 0.00 H +HETATM 54 H14 UNL 1 2.198 -1.018 0.880 1.00 0.00 H +HETATM 55 H15 UNL 1 2.998 1.456 0.175 1.00 0.00 H +HETATM 56 H16 UNL 1 2.978 0.620 -1.408 1.00 0.00 H +HETATM 57 H17 UNL 1 5.375 1.369 -0.910 1.00 0.00 H +HETATM 58 H18 UNL 1 6.840 -1.033 0.104 1.00 0.00 H +HETATM 59 H19 UNL 1 8.246 0.963 2.507 1.00 0.00 H +HETATM 60 H20 UNL 1 7.850 1.250 -1.720 1.00 0.00 H +HETATM 61 H21 UNL 1 7.355 -0.310 -2.326 1.00 0.00 H +HETATM 62 H22 UNL 1 8.572 -2.442 -1.360 1.00 0.00 H +HETATM 63 H23 UNL 1 10.850 -3.329 -1.009 1.00 0.00 H +HETATM 64 H24 UNL 1 12.381 0.680 -0.724 1.00 0.00 H +HETATM 65 H25 UNL 1 10.123 1.581 -1.068 1.00 0.00 H +HETATM 66 H26 UNL 1 13.627 -1.201 -0.557 1.00 0.00 H +HETATM 67 H27 UNL 1 -4.466 1.422 2.076 1.00 0.00 H +HETATM 68 H28 UNL 1 -5.405 1.888 0.664 1.00 0.00 H +HETATM 69 H29 UNL 1 -2.582 2.935 1.235 1.00 0.00 H +HETATM 70 H30 UNL 1 -3.630 3.433 -0.085 1.00 0.00 H +HETATM 71 H31 UNL 1 -3.593 5.052 1.844 1.00 0.00 H +HETATM 72 H32 UNL 1 -4.200 3.796 2.910 1.00 0.00 H +HETATM 73 H33 UNL 1 -6.253 3.749 1.723 1.00 0.00 H +HETATM 74 H34 UNL 1 -5.540 6.279 -1.089 1.00 0.00 H +HETATM 75 H35 UNL 1 -7.741 5.359 1.118 1.00 0.00 H +HETATM 76 H36 UNL 1 -7.530 5.998 -0.401 1.00 0.00 H +HETATM 77 H37 UNL 1 -4.269 -3.276 0.532 1.00 0.00 H +HETATM 78 H38 UNL 1 -5.800 -2.866 1.015 1.00 0.00 H +CONECT 1 2 41 42 43 +CONECT 2 3 +CONECT 3 4 44 45 +CONECT 4 5 46 47 +CONECT 5 6 40 48 +CONECT 6 7 7 8 +CONECT 8 9 49 +CONECT 9 10 33 50 +CONECT 10 11 11 12 +CONECT 12 13 51 +CONECT 13 14 52 53 +CONECT 14 15 15 16 +CONECT 16 17 54 +CONECT 17 18 55 56 +CONECT 18 19 19 20 +CONECT 20 21 57 +CONECT 21 22 25 58 +CONECT 22 23 23 24 +CONECT 24 59 +CONECT 25 26 60 61 +CONECT 26 27 31 31 +CONECT 27 28 28 62 +CONECT 28 29 63 +CONECT 29 30 30 32 +CONECT 30 31 64 +CONECT 31 65 +CONECT 32 66 +CONECT 33 34 67 68 +CONECT 34 35 69 70 +CONECT 35 36 71 72 +CONECT 36 37 73 +CONECT 37 38 38 39 +CONECT 38 74 +CONECT 39 75 76 +CONECT 40 77 78 +END diff --git a/structures_3d/FDHTXOIBZNXXOE-UHFFFAOYSA-N.sdf b/structures_3d/FDHTXOIBZNXXOE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f7eaaffd52838e94b3d2a1b3eccefbdd055421f4 --- /dev/null +++ b/structures_3d/FDHTXOIBZNXXOE-UHFFFAOYSA-N.sdf @@ -0,0 +1,161 @@ + + RDKit 3D + + 78 78 0 0 0 0 0 0 0 0999 V2000 + -8.1506 -5.4457 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5923 -3.6895 0.3178 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9114 -3.2458 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8947 -2.1069 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4442 -2.5591 -1.0033 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.5090 -1.3331 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7255 -1.1400 -1.9811 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6115 -0.4823 0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7024 0.6563 0.1884 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.3990 0.1336 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0484 0.4237 1.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6797 -0.7226 0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3245 -1.1070 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 -0.1304 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3768 0.7411 -1.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9803 -0.3480 0.1474 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0656 0.4854 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4021 -0.1702 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4910 -1.1235 0.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4889 0.4089 -0.5996 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8578 0.0066 -0.2420 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.3031 0.9105 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0500 2.1034 1.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0424 0.2803 1.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7879 0.1873 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1780 -0.3629 -1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3977 -1.7475 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6823 -2.2558 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7487 -1.3839 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5528 -0.0072 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2668 0.5024 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9870 -1.9235 -0.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3804 1.7445 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6316 3.0812 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2192 4.1524 1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5919 4.4905 1.5299 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9006 5.2240 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0554 5.8105 -0.3243 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2338 5.2780 0.2445 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2530 -3.2824 0.2648 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0665 -5.5742 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6192 -5.9664 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5133 -5.8928 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4870 -4.1186 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7654 -2.9108 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2033 -1.3603 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9159 -1.5769 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1365 -3.2283 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0288 -0.8621 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4553 1.0544 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9369 -0.7331 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1509 -2.1005 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1909 -1.1391 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1984 -1.0177 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9978 1.4558 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9782 0.6201 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3752 1.3687 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8405 -1.0328 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2464 0.9634 2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8504 1.2498 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3548 -0.3101 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5723 -2.4423 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8499 -3.3292 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3814 0.6799 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1232 1.5810 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6268 -1.2009 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4657 1.4221 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4049 1.8877 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5822 2.9354 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6298 3.4334 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5928 5.0516 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2005 3.7961 2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2527 3.7493 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5401 6.2787 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7414 5.3594 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5296 5.9982 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2689 -3.2760 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7999 -2.8660 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 22 24 1 0 + 21 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 29 32 1 0 + 9 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 2 3 + 37 39 1 0 + 5 40 1 0 + 31 26 2 0 + 1 41 1 0 + 1 42 1 0 + 1 43 1 0 + 3 44 1 0 + 3 45 1 0 + 4 46 1 0 + 4 47 1 0 + 5 48 1 6 + 8 49 1 0 + 9 50 1 6 + 12 51 1 0 + 13 52 1 0 + 13 53 1 0 + 16 54 1 0 + 17 55 1 0 + 17 56 1 0 + 20 57 1 0 + 21 58 1 1 + 24 59 1 0 + 25 60 1 0 + 25 61 1 0 + 27 62 1 0 + 28 63 1 0 + 30 64 1 0 + 31 65 1 0 + 32 66 1 0 + 33 67 1 0 + 33 68 1 0 + 34 69 1 0 + 34 70 1 0 + 35 71 1 0 + 35 72 1 0 + 36 73 1 0 + 38 74 1 0 + 39 75 1 0 + 39 76 1 0 + 40 77 1 0 + 40 78 1 0 +M END diff --git a/structures_3d/FDHTXOIBZNXXOE-UHFFFAOYSA-N.xyz b/structures_3d/FDHTXOIBZNXXOE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..769307931e6b7058ffa9f66f78ab3545d698b303 --- /dev/null +++ b/structures_3d/FDHTXOIBZNXXOE-UHFFFAOYSA-N.xyz @@ -0,0 +1,80 @@ +78 + +C -8.150588 -5.445712 0.343683 +S -8.592251 -3.689485 0.317825 +C -7.911351 -3.245812 -1.318952 +C -6.894674 -2.106939 -1.234323 +C -5.444225 -2.559091 -1.003308 +C -4.508956 -1.333095 -1.054248 +O -3.725503 -1.140026 -1.981116 +N -4.611534 -0.482296 0.027025 +C -3.702400 0.656270 0.188413 +C -2.399001 0.133592 0.842433 +O -2.048385 0.423719 1.983322 +N -1.679747 -0.722639 0.034143 +C -0.324543 -1.107037 0.366472 +C 0.682801 -0.130354 -0.249591 +O 0.376750 0.741097 -1.060163 +N 1.980283 -0.347995 0.147365 +C 3.065617 0.485386 -0.325237 +C 4.402142 -0.170187 0.019733 +O 4.491022 -1.123544 0.790613 +N 5.488948 0.408869 -0.599647 +C 6.857815 0.006586 -0.242021 +C 7.303052 0.910524 0.904561 +O 7.050032 2.103389 1.008666 +O 8.042433 0.280283 1.835733 +C 7.787856 0.187350 -1.447483 +C 9.177959 -0.362861 -1.238723 +C 9.397713 -1.747515 -1.220374 +C 10.682326 -2.255793 -1.023348 +C 11.748700 -1.383942 -0.846210 +C 11.552791 -0.007173 -0.860746 +C 10.266816 0.502379 -1.056780 +O 12.986981 -1.923538 -0.660503 +C -4.380442 1.744489 1.030557 +C -3.631572 3.081169 0.953514 +C -4.219179 4.152407 1.874296 +N -5.591869 4.490460 1.529921 +C -5.900607 5.223978 0.437332 +N -5.055412 5.810514 -0.324308 +N -7.233798 5.277980 0.244542 +N -5.252997 -3.282442 0.264769 +H -7.066515 -5.574184 0.298186 +H -8.619161 -5.966396 -0.495291 +H -8.513314 -5.892764 1.272800 +H -7.487016 -4.118551 -1.825729 +H -8.765382 -2.910845 -1.917704 +H -7.203339 -1.360340 -0.490538 +H -6.915935 -1.576858 -2.197142 +H -5.136466 -3.228263 -1.815359 +H -5.028813 -0.862106 0.867010 +H -3.455281 1.054419 -0.803488 +H -1.936868 -0.733123 -0.953832 +H -0.150905 -2.100462 -0.057182 +H -0.190862 -1.139070 1.451934 +H 2.198389 -1.017659 0.880443 +H 2.997775 1.455819 0.174833 +H 2.978245 0.620124 -1.407616 +H 5.375189 1.368682 -0.909720 +H 6.840492 -1.032788 0.104349 +H 8.246398 0.963437 2.506646 +H 7.850370 1.249843 -1.719623 +H 7.354811 -0.310123 -2.326070 +H 8.572317 -2.442323 -1.360465 +H 10.849869 -3.329245 -1.009103 +H 12.381402 0.679934 -0.723953 +H 10.123156 1.580977 -1.067567 +H 13.626828 -1.200942 -0.556762 +H -4.465744 1.422105 2.075966 +H -5.404920 1.887740 0.664317 +H -2.582163 2.935355 1.234849 +H -3.629768 3.433360 -0.085048 +H -3.592818 5.051601 1.843998 +H -4.200482 3.796137 2.910326 +H -6.252738 3.749263 1.722822 +H -5.540068 6.278743 -1.089358 +H -7.741360 5.359357 1.117530 +H -7.529607 5.998232 -0.401402 +H -4.268850 -3.276018 0.532290 +H -5.799867 -2.866032 1.015285 diff --git a/structures_3d/FDPIMTJIUBPUKL-UHFFFAOYSA-N.pdb b/structures_3d/FDPIMTJIUBPUKL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5183ac805ecd2fce0dd416a46e18f3696ae60621 --- /dev/null +++ b/structures_3d/FDPIMTJIUBPUKL-UHFFFAOYSA-N.pdb @@ -0,0 +1,22 @@ +HETATM 1 C1 UNL 1 2.154 -0.447 -0.472 1.00 0.00 C +HETATM 2 C2 UNL 1 1.387 0.690 0.172 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.073 0.660 -0.231 1.00 0.00 C +HETATM 4 O1 UNL 1 -0.483 1.360 -1.157 1.00 0.00 O +HETATM 5 C4 UNL 1 -0.975 -0.288 0.539 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.427 -0.192 0.107 1.00 0.00 C +HETATM 7 H1 UNL 1 2.064 -0.413 -1.562 1.00 0.00 H +HETATM 8 H2 UNL 1 1.778 -1.419 -0.137 1.00 0.00 H +HETATM 9 H3 UNL 1 3.216 -0.386 -0.213 1.00 0.00 H +HETATM 10 H4 UNL 1 1.458 0.643 1.264 1.00 0.00 H +HETATM 11 H5 UNL 1 1.809 1.653 -0.135 1.00 0.00 H +HETATM 12 H6 UNL 1 -0.897 -0.045 1.604 1.00 0.00 H +HETATM 13 H7 UNL 1 -0.615 -1.311 0.386 1.00 0.00 H +HETATM 14 H8 UNL 1 -3.045 -0.881 0.691 1.00 0.00 H +HETATM 15 H9 UNL 1 -2.539 -0.446 -0.952 1.00 0.00 H +HETATM 16 H10 UNL 1 -2.814 0.822 0.252 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 10 11 +CONECT 3 4 4 5 +CONECT 5 6 12 13 +CONECT 6 14 15 16 +END diff --git a/structures_3d/FDPIMTJIUBPUKL-UHFFFAOYSA-N.sdf b/structures_3d/FDPIMTJIUBPUKL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7402217e18e8a83375e24020c015f12bb86e828a --- /dev/null +++ b/structures_3d/FDPIMTJIUBPUKL-UHFFFAOYSA-N.sdf @@ -0,0 +1,36 @@ + + RDKit 3D + + 16 15 0 0 0 0 0 0 0 0999 V2000 + 2.1543 -0.4470 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3872 0.6901 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0726 0.6603 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4831 1.3599 -1.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9745 -0.2885 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4268 -0.1923 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0639 -0.4134 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7783 -1.4191 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2157 -0.3858 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4585 0.6434 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8091 1.6534 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8966 -0.0450 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6154 -1.3108 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0448 -0.8811 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5394 -0.4461 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8138 0.8218 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 5 12 1 0 + 5 13 1 0 + 6 14 1 0 + 6 15 1 0 + 6 16 1 0 +M END diff --git a/structures_3d/FDPIMTJIUBPUKL-UHFFFAOYSA-N.xyz b/structures_3d/FDPIMTJIUBPUKL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1e5eb184a114194374869e51437729a489581313 --- /dev/null +++ b/structures_3d/FDPIMTJIUBPUKL-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C 2.154290 -0.447026 -0.471628 +C 1.387163 0.690149 0.172189 +C -0.072593 0.660324 -0.231470 +O -0.483140 1.359937 -1.157309 +C -0.974526 -0.288488 0.539316 +C -2.426751 -0.192259 0.106884 +H 2.063919 -0.413374 -1.562421 +H 1.778329 -1.419090 -0.137090 +H 3.215714 -0.385753 -0.212663 +H 1.458457 0.643435 1.263745 +H 1.809066 1.653430 -0.135406 +H -0.896623 -0.044985 1.604049 +H -0.615362 -1.310821 0.385968 +H -3.044778 -0.881147 0.690858 +H -2.539363 -0.446149 -0.952347 +H -2.813802 0.821818 0.251613 diff --git a/structures_3d/FERIUCNNQQJTOY-UHFFFAOYSA-M.pdb b/structures_3d/FERIUCNNQQJTOY-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7481699f90a69f45894b12a953b4c3390ef302bb --- /dev/null +++ b/structures_3d/FERIUCNNQQJTOY-UHFFFAOYSA-M.pdb @@ -0,0 +1,19 @@ +HETATM 1 O1 UNL 1 1.943 -0.850 0.679 1.00 0.00 O1- +HETATM 2 C1 UNL 1 1.695 -0.464 -0.496 1.00 0.00 C +HETATM 3 O2 UNL 1 2.251 -0.794 -1.583 1.00 0.00 O +HETATM 4 C2 UNL 1 0.573 0.568 -0.651 1.00 0.00 C +HETATM 5 C3 UNL 1 -0.451 0.635 0.477 1.00 0.00 C +HETATM 6 C4 UNL 1 -1.348 -0.594 0.522 1.00 0.00 C +HETATM 7 H1 UNL 1 0.057 0.391 -1.603 1.00 0.00 H +HETATM 8 H2 UNL 1 1.064 1.546 -0.733 1.00 0.00 H +HETATM 9 H3 UNL 1 0.047 0.758 1.445 1.00 0.00 H +HETATM 10 H4 UNL 1 -1.081 1.521 0.330 1.00 0.00 H +HETATM 11 H5 UNL 1 -0.773 -1.505 0.714 1.00 0.00 H +HETATM 12 H6 UNL 1 -1.886 -0.721 -0.423 1.00 0.00 H +HETATM 13 H7 UNL 1 -2.089 -0.490 1.321 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 7 8 +CONECT 5 6 9 10 +CONECT 6 11 12 13 +END diff --git a/structures_3d/FERIUCNNQQJTOY-UHFFFAOYSA-M.sdf b/structures_3d/FERIUCNNQQJTOY-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..914f999f5c97dcb422bdb9fd1169fdd30bc294b9 --- /dev/null +++ b/structures_3d/FERIUCNNQQJTOY-UHFFFAOYSA-M.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 12 0 0 0 0 0 0 0 0999 V2000 + 1.9434 -0.8501 0.6794 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6950 -0.4641 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2510 -0.7944 -1.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5727 0.5676 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4515 0.6347 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3484 -0.5939 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0566 0.3912 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0635 1.5456 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0473 0.7578 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0806 1.5206 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7732 -1.5045 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8864 -0.7209 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0894 -0.4897 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 4 7 1 0 + 4 8 1 0 + 5 9 1 0 + 5 10 1 0 + 6 11 1 0 + 6 12 1 0 + 6 13 1 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/FERIUCNNQQJTOY-UHFFFAOYSA-M.xyz b/structures_3d/FERIUCNNQQJTOY-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f8201dcbb4e76c79e26328cd43e0d367c5f9b882 --- /dev/null +++ b/structures_3d/FERIUCNNQQJTOY-UHFFFAOYSA-M.xyz @@ -0,0 +1,15 @@ +13 + +O 1.943371 -0.850114 0.679441 +C 1.695019 -0.464145 -0.495726 +O 2.251017 -0.794361 -1.582713 +C 0.572698 0.567576 -0.650959 +C -0.451460 0.634744 0.476849 +C -1.348448 -0.593914 0.522203 +H 0.056637 0.391220 -1.603003 +H 1.063512 1.545586 -0.733482 +H 0.047344 0.757838 1.444837 +H -1.080617 1.520633 0.329850 +H -0.773228 -1.504508 0.714283 +H -1.886414 -0.720888 -0.422748 +H -2.089432 -0.489667 1.321169 diff --git a/structures_3d/FEWJPZIEWOKRBE-UHFFFAOYSA-L.pdb b/structures_3d/FEWJPZIEWOKRBE-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aab28998c74df1d0b671d48d9e9ab0549ca18d53 --- /dev/null +++ b/structures_3d/FEWJPZIEWOKRBE-UHFFFAOYSA-L.pdb @@ -0,0 +1,21 @@ +HETATM 1 O1 UNL 1 1.372 0.393 -1.211 1.00 0.00 O +HETATM 2 C1 UNL 1 0.578 0.670 -0.022 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.678 -0.215 -0.008 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.929 0.299 -0.787 1.00 0.00 C +HETATM 5 O2 UNL 1 -2.953 -0.457 -0.745 1.00 0.00 O +HETATM 6 O3 UNL 1 -1.849 1.438 -1.336 1.00 0.00 O1- +HETATM 7 O4 UNL 1 -0.283 -1.561 -0.448 1.00 0.00 O +HETATM 8 C4 UNL 1 1.391 0.242 1.242 1.00 0.00 C +HETATM 9 O5 UNL 1 1.683 -0.999 1.299 1.00 0.00 O +HETATM 10 O6 UNL 1 1.678 1.154 2.072 1.00 0.00 O1- +HETATM 11 H1 UNL 1 1.267 -0.575 -1.304 1.00 0.00 H +HETATM 12 H2 UNL 1 0.353 1.740 0.010 1.00 0.00 H +HETATM 13 H3 UNL 1 -1.041 -0.327 1.024 1.00 0.00 H +HETATM 14 H4 UNL 1 0.410 -1.803 0.213 1.00 0.00 H +CONECT 1 2 11 +CONECT 2 3 8 12 +CONECT 3 4 7 13 +CONECT 4 5 5 6 +CONECT 7 14 +CONECT 8 9 9 10 +END diff --git a/structures_3d/FEWJPZIEWOKRBE-UHFFFAOYSA-L.sdf b/structures_3d/FEWJPZIEWOKRBE-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3f619cbfdd0f7d15658c6b3d2ccc29904d3682a9 --- /dev/null +++ b/structures_3d/FEWJPZIEWOKRBE-UHFFFAOYSA-L.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 13 0 0 0 0 0 0 0 0999 V2000 + 1.3720 0.3928 -1.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5781 0.6703 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6785 -0.2153 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9289 0.2991 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9529 -0.4570 -0.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8494 1.4385 -1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2828 -1.5607 -0.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3905 0.2421 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6830 -0.9995 1.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6784 1.1542 2.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2674 -0.5751 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3532 1.7401 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 -0.3271 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4104 -1.8025 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 3 7 1 0 + 2 8 1 0 + 8 9 2 0 + 8 10 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 7 14 1 0 +M CHG 2 6 -1 10 -1 +M END diff --git a/structures_3d/FEWJPZIEWOKRBE-UHFFFAOYSA-L.xyz b/structures_3d/FEWJPZIEWOKRBE-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b60fa7af759044446815129f6c658ff0c28a2ef0 --- /dev/null +++ b/structures_3d/FEWJPZIEWOKRBE-UHFFFAOYSA-L.xyz @@ -0,0 +1,16 @@ +14 + +O 1.372007 0.392778 -1.210515 +C 0.578143 0.670298 -0.021727 +C -0.678469 -0.215270 -0.007578 +C -1.928911 0.299133 -0.787372 +O -2.952876 -0.457044 -0.744565 +O -1.849446 1.438472 -1.336080 +O -0.282825 -1.560659 -0.448459 +C 1.390549 0.242128 1.241689 +O 1.682999 -0.999491 1.299009 +O 1.678408 1.154160 2.071703 +H 1.267393 -0.575059 -1.304011 +H 0.353232 1.740132 0.010238 +H -1.040600 -0.327054 1.024356 +H 0.410397 -1.802525 0.213310 diff --git a/structures_3d/FFCPVXKGPVUFCD-UHFFFAOYSA-M.pdb b/structures_3d/FFCPVXKGPVUFCD-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e317cc484ed42ca211e01c867c47b45690391764 --- /dev/null +++ b/structures_3d/FFCPVXKGPVUFCD-UHFFFAOYSA-M.pdb @@ -0,0 +1,74 @@ +HETATM 1 C1 UNL 1 -6.910 -1.141 -0.661 1.00 0.00 C +HETATM 2 C2 UNL 1 -6.086 0.047 -1.025 1.00 0.00 C +HETATM 3 N1 UNL 1 -5.139 0.496 -0.028 1.00 0.00 N +HETATM 4 C3 UNL 1 -3.718 0.331 -0.173 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.147 -0.251 -1.284 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.755 -0.410 -1.405 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.909 0.012 -0.414 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.465 0.594 0.698 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.848 0.758 0.830 1.00 0.00 C +HETATM 10 O1 UNL 1 -0.684 1.000 1.646 1.00 0.00 O +HETATM 11 C9 UNL 1 0.607 0.892 1.612 1.00 0.00 C +HETATM 12 O2 UNL 1 1.247 1.334 2.612 1.00 0.00 O +HETATM 13 C10 UNL 1 1.269 0.317 0.529 1.00 0.00 C +HETATM 14 C11 UNL 1 0.477 -0.129 -0.500 1.00 0.00 C +HETATM 15 C12 UNL 1 2.722 0.237 0.537 1.00 0.00 C +HETATM 16 C13 UNL 1 3.448 -0.303 -0.414 1.00 0.00 C +HETATM 17 C14 UNL 1 4.901 -0.383 -0.414 1.00 0.00 C +HETATM 18 C15 UNL 1 5.670 0.145 0.611 1.00 0.00 C +HETATM 19 C16 UNL 1 7.067 0.060 0.590 1.00 0.00 C +HETATM 20 N2 UNL 1 7.672 -0.544 -0.442 1.00 0.00 N1+ +HETATM 21 C17 UNL 1 6.948 -1.069 -1.459 1.00 0.00 C +HETATM 22 C18 UNL 1 5.563 -1.003 -1.471 1.00 0.00 C +HETATM 23 C19 UNL 1 9.121 -0.645 -0.499 1.00 0.00 C +HETATM 24 C20 UNL 1 -5.650 1.118 1.155 1.00 0.00 C +HETATM 25 C21 UNL 1 -6.322 0.119 2.058 1.00 0.00 C +HETATM 26 I1 UNL 1 0.000 0.000 0.000 1.00 0.00 I1- +HETATM 27 H1 UNL 1 -7.927 -0.860 -0.305 1.00 0.00 H +HETATM 28 H2 UNL 1 -6.467 -1.829 0.066 1.00 0.00 H +HETATM 29 H3 UNL 1 -7.125 -1.730 -1.620 1.00 0.00 H +HETATM 30 H4 UNL 1 -6.821 0.886 -1.258 1.00 0.00 H +HETATM 31 H5 UNL 1 -5.538 -0.116 -1.970 1.00 0.00 H +HETATM 32 H6 UNL 1 -3.706 -0.623 -2.123 1.00 0.00 H +HETATM 33 H7 UNL 1 -1.335 -0.875 -2.301 1.00 0.00 H +HETATM 34 H8 UNL 1 -3.173 1.216 1.730 1.00 0.00 H +HETATM 35 H9 UNL 1 0.916 -0.585 -1.371 1.00 0.00 H +HETATM 36 H10 UNL 1 3.241 0.663 1.396 1.00 0.00 H +HETATM 37 H11 UNL 1 2.918 -0.719 -1.261 1.00 0.00 H +HETATM 38 H12 UNL 1 5.242 0.638 1.457 1.00 0.00 H +HETATM 39 H13 UNL 1 7.635 0.494 1.428 1.00 0.00 H +HETATM 40 H14 UNL 1 7.502 -1.544 -2.265 1.00 0.00 H +HETATM 41 H15 UNL 1 4.995 -1.432 -2.296 1.00 0.00 H +HETATM 42 H16 UNL 1 9.536 0.245 0.050 1.00 0.00 H +HETATM 43 H17 UNL 1 9.532 -1.518 0.028 1.00 0.00 H +HETATM 44 H18 UNL 1 9.489 -0.653 -1.547 1.00 0.00 H +HETATM 45 H19 UNL 1 -6.526 1.791 0.807 1.00 0.00 H +HETATM 46 H20 UNL 1 -5.002 1.822 1.671 1.00 0.00 H +HETATM 47 H21 UNL 1 -6.324 0.522 3.116 1.00 0.00 H +HETATM 48 H22 UNL 1 -5.763 -0.859 2.070 1.00 0.00 H +HETATM 49 H23 UNL 1 -7.378 -0.011 1.806 1.00 0.00 H +CONECT 1 2 27 28 29 +CONECT 2 3 30 31 +CONECT 3 4 24 +CONECT 4 5 9 9 +CONECT 5 6 6 32 +CONECT 6 7 33 +CONECT 7 8 8 14 +CONECT 8 9 10 +CONECT 9 34 +CONECT 10 11 +CONECT 11 12 12 13 +CONECT 13 14 14 15 +CONECT 14 35 +CONECT 15 16 16 36 +CONECT 16 17 37 +CONECT 17 18 18 22 +CONECT 18 19 38 +CONECT 19 20 20 39 +CONECT 20 21 23 +CONECT 21 22 22 40 +CONECT 22 41 +CONECT 23 42 43 44 +CONECT 24 25 45 46 +CONECT 25 47 48 49 +END diff --git a/structures_3d/FFCPVXKGPVUFCD-UHFFFAOYSA-M.sdf b/structures_3d/FFCPVXKGPVUFCD-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..42d0f80ed874f837866ef508d2ac83b5e7a2a2c7 --- /dev/null +++ b/structures_3d/FFCPVXKGPVUFCD-UHFFFAOYSA-M.sdf @@ -0,0 +1,105 @@ + + RDKit 3D + + 49 50 0 0 0 0 0 0 0 0999 V2000 + -6.9100 -1.1409 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0860 0.0471 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1388 0.4959 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7177 0.3315 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1470 -0.2511 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7553 -0.4098 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9095 0.0115 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4652 0.5938 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8484 0.7577 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6838 1.0000 1.6457 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6072 0.8919 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2469 1.3341 2.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2693 0.3169 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4773 -0.1294 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7224 0.2369 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4480 -0.3033 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9008 -0.3829 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6697 0.1452 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0673 0.0604 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6722 -0.5438 -0.4423 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9476 -1.0690 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5627 -1.0031 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1211 -0.6446 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6496 1.1183 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3215 0.1190 2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9273 -0.8602 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4671 -1.8294 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1254 -1.7303 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8206 0.8859 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5378 -0.1158 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7061 -0.6234 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3348 -0.8749 -2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1729 1.2163 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9160 -0.5851 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2410 0.6630 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9178 -0.7191 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2415 0.6384 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6350 0.4943 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5016 -1.5442 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9953 -1.4316 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5357 0.2446 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5317 -1.5181 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4892 -0.6535 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5255 1.7911 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0025 1.8221 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3237 0.5219 3.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7629 -0.8586 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3780 -0.0112 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 20 23 1 0 + 3 24 1 0 + 24 25 1 0 + 9 4 2 0 + 22 17 1 0 + 14 7 1 0 + 1 27 1 0 + 1 28 1 0 + 1 29 1 0 + 2 30 1 0 + 2 31 1 0 + 5 32 1 0 + 6 33 1 0 + 9 34 1 0 + 14 35 1 0 + 15 36 1 0 + 16 37 1 0 + 18 38 1 0 + 19 39 1 0 + 21 40 1 0 + 22 41 1 0 + 23 42 1 0 + 23 43 1 0 + 23 44 1 0 + 24 45 1 0 + 24 46 1 0 + 25 47 1 0 + 25 48 1 0 + 25 49 1 0 +M CHG 2 20 1 26 -1 +M END diff --git a/structures_3d/FFCPVXKGPVUFCD-UHFFFAOYSA-M.xyz b/structures_3d/FFCPVXKGPVUFCD-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a71351ff0ebb95da2a9305b8f4584c08e5e877ef --- /dev/null +++ b/structures_3d/FFCPVXKGPVUFCD-UHFFFAOYSA-M.xyz @@ -0,0 +1,51 @@ +49 + +C -6.909999 -1.140867 -0.660578 +C -6.086017 0.047078 -1.024799 +N -5.138845 0.495867 -0.027805 +C -3.717660 0.331459 -0.172884 +C -3.146987 -0.251061 -1.283909 +C -1.755282 -0.409801 -1.404502 +C -0.909484 0.011531 -0.414145 +C -1.465228 0.593796 0.698226 +C -2.848370 0.757711 0.829925 +O -0.683796 0.999972 1.645661 +C 0.607182 0.891917 1.611597 +O 1.246903 1.334136 2.611526 +C 1.269291 0.316873 0.529264 +C 0.477254 -0.129437 -0.499802 +C 2.722391 0.236851 0.536625 +C 3.447976 -0.303272 -0.414244 +C 4.900788 -0.382858 -0.414462 +C 5.669737 0.145194 0.611208 +C 7.067311 0.060424 0.590076 +N 7.672229 -0.543827 -0.442281 +C 6.947623 -1.068967 -1.458796 +C 5.562721 -1.003066 -1.470947 +C 9.121082 -0.644635 -0.499442 +C -5.649629 1.118258 1.155450 +C -6.321509 0.119024 2.058114 +I 0.000000 0.000000 0.000000 +H -7.927311 -0.860209 -0.305210 +H -6.467059 -1.829438 0.065696 +H -7.125402 -1.730250 -1.619623 +H -6.820630 0.885911 -1.257644 +H -5.537785 -0.115811 -1.969895 +H -3.706068 -0.623368 -2.122647 +H -1.334767 -0.874891 -2.300608 +H -3.172886 1.216274 1.730182 +H 0.915980 -0.585115 -1.371059 +H 3.240982 0.662978 1.395924 +H 2.917818 -0.719099 -1.260929 +H 5.241526 0.638403 1.457049 +H 7.635023 0.494260 1.428476 +H 7.501645 -1.544152 -2.265081 +H 4.995274 -1.431646 -2.296291 +H 9.535697 0.244619 0.050471 +H 9.531665 -1.518110 0.027929 +H 9.489182 -0.653474 -1.546542 +H -6.525504 1.791076 0.807460 +H -5.002497 1.822084 1.671052 +H -6.323654 0.521902 3.116279 +H -5.762862 -0.858569 2.069936 +H -7.378049 -0.011233 1.805999 diff --git a/structures_3d/FFKAAKOFDVLEDP-UHFFFAOYSA-J.pdb b/structures_3d/FFKAAKOFDVLEDP-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ec11482921ede36848242d8b72685aa446390909 --- /dev/null +++ b/structures_3d/FFKAAKOFDVLEDP-UHFFFAOYSA-J.pdb @@ -0,0 +1,226 @@ +HETATM 1 NA1 UNL 1 17.306 -2.822 1.217 1.00 0.00 NA +HETATM 2 O1 UNL 1 15.719 -4.116 1.345 1.00 0.00 O +HETATM 3 S1 UNL 1 14.370 -3.517 0.585 1.00 0.00 S +HETATM 4 O2 UNL 1 13.831 -4.485 -0.447 1.00 0.00 O +HETATM 5 O3 UNL 1 14.729 -2.275 -0.161 1.00 0.00 O +HETATM 6 C1 UNL 1 13.056 -3.223 1.774 1.00 0.00 C +HETATM 7 C2 UNL 1 11.830 -2.672 1.040 1.00 0.00 C +HETATM 8 C3 UNL 1 10.700 -2.407 1.973 1.00 0.00 C +HETATM 9 O4 UNL 1 9.535 -1.909 1.440 1.00 0.00 O +HETATM 10 C4 UNL 1 9.229 -0.773 0.781 1.00 0.00 C +HETATM 11 C5 UNL 1 10.092 0.248 0.474 1.00 0.00 C +HETATM 12 C6 UNL 1 9.658 1.374 -0.210 1.00 0.00 C +HETATM 13 C7 UNL 1 8.381 1.574 -0.632 1.00 0.00 C +HETATM 14 C8 UNL 1 7.483 0.513 -0.313 1.00 0.00 C +HETATM 15 C9 UNL 1 7.902 -0.602 0.362 1.00 0.00 C +HETATM 16 C10 UNL 1 7.118 -1.804 0.781 1.00 0.00 C +HETATM 17 N1 UNL 1 5.754 -1.420 0.946 1.00 0.00 N +HETATM 18 C11 UNL 1 4.648 -2.291 0.664 1.00 0.00 C +HETATM 19 O5 UNL 1 4.689 -3.534 0.399 1.00 0.00 O +HETATM 20 N2 UNL 1 3.463 -1.474 0.739 1.00 0.00 N +HETATM 21 C12 UNL 1 3.802 -0.431 1.683 1.00 0.00 C +HETATM 22 C13 UNL 1 5.259 -0.136 1.404 1.00 0.00 C +HETATM 23 N3 UNL 1 5.183 0.804 0.276 1.00 0.00 N +HETATM 24 C14 UNL 1 6.103 0.833 -0.828 1.00 0.00 C +HETATM 25 C15 UNL 1 4.062 1.612 0.522 1.00 0.00 C +HETATM 26 O6 UNL 1 3.925 2.775 0.066 1.00 0.00 O +HETATM 27 N4 UNL 1 3.184 0.850 1.352 1.00 0.00 N +HETATM 28 C16 UNL 1 1.941 1.484 1.662 1.00 0.00 C +HETATM 29 N5 UNL 1 0.801 0.590 1.698 1.00 0.00 N +HETATM 30 C17 UNL 1 0.492 -0.791 1.498 1.00 0.00 C +HETATM 31 N6 UNL 1 1.135 -1.238 0.284 1.00 0.00 N +HETATM 32 C18 UNL 1 2.348 -1.895 -0.091 1.00 0.00 C +HETATM 33 C19 UNL 1 0.248 -0.887 -0.770 1.00 0.00 C +HETATM 34 O7 UNL 1 0.566 -0.616 -1.978 1.00 0.00 O +HETATM 35 N7 UNL 1 -1.094 -0.889 -0.239 1.00 0.00 N +HETATM 36 C20 UNL 1 -0.987 -0.879 1.205 1.00 0.00 C +HETATM 37 N8 UNL 1 -1.508 0.312 1.796 1.00 0.00 N +HETATM 38 C21 UNL 1 -0.426 1.230 2.032 1.00 0.00 C +HETATM 39 O8 UNL 1 -0.554 2.408 2.464 1.00 0.00 O +HETATM 40 C22 UNL 1 -2.813 0.801 2.199 1.00 0.00 C +HETATM 41 N9 UNL 1 -3.755 0.425 1.163 1.00 0.00 N +HETATM 42 C23 UNL 1 -4.170 -0.763 0.483 1.00 0.00 C +HETATM 43 N10 UNL 1 -3.443 -1.038 -0.740 1.00 0.00 N +HETATM 44 C24 UNL 1 -2.111 -0.899 -1.254 1.00 0.00 C +HETATM 45 C25 UNL 1 -4.429 -1.611 -1.623 1.00 0.00 C +HETATM 46 O9 UNL 1 -4.182 -2.452 -2.553 1.00 0.00 O +HETATM 47 N11 UNL 1 -5.692 -1.067 -1.259 1.00 0.00 N +HETATM 48 C26 UNL 1 -5.577 -0.418 0.033 1.00 0.00 C +HETATM 49 C27 UNL 1 -6.629 -0.897 0.977 1.00 0.00 C +HETATM 50 N12 UNL 1 -5.578 1.015 -0.183 1.00 0.00 N +HETATM 51 C28 UNL 1 -4.523 1.521 0.624 1.00 0.00 C +HETATM 52 O10 UNL 1 -4.308 2.733 0.826 1.00 0.00 O +HETATM 53 C29 UNL 1 -6.461 1.782 -1.040 1.00 0.00 C +HETATM 54 C30 UNL 1 -7.743 1.045 -1.142 1.00 0.00 C +HETATM 55 C31 UNL 1 -7.934 -0.233 -1.598 1.00 0.00 C +HETATM 56 C32 UNL 1 -6.877 -1.177 -2.098 1.00 0.00 C +HETATM 57 C33 UNL 1 -9.205 -0.830 -1.648 1.00 0.00 C +HETATM 58 O11 UNL 1 -9.260 -2.100 -2.122 1.00 0.00 O +HETATM 59 C34 UNL 1 -10.338 -2.951 -2.278 1.00 0.00 C +HETATM 60 C35 UNL 1 -11.066 -3.364 -1.041 1.00 0.00 C +HETATM 61 C36 UNL 1 -12.238 -4.260 -1.354 1.00 0.00 C +HETATM 62 S2 UNL 1 -11.858 -5.759 -2.162 1.00 0.00 S +HETATM 63 O12 UNL 1 -11.005 -6.613 -1.260 1.00 0.00 O +HETATM 64 O13 UNL 1 -13.156 -6.521 -2.339 1.00 0.00 O +HETATM 65 O14 UNL 1 -11.143 -5.543 -3.648 1.00 0.00 O +HETATM 66 NA2 UNL 1 -10.315 -7.250 -4.359 1.00 0.00 NA +HETATM 67 C37 UNL 1 -10.243 -0.052 -1.213 1.00 0.00 C +HETATM 68 C38 UNL 1 -10.049 1.234 -0.754 1.00 0.00 C +HETATM 69 C39 UNL 1 -8.817 1.836 -0.696 1.00 0.00 C +HETATM 70 O15 UNL 1 -8.524 3.079 -0.268 1.00 0.00 O +HETATM 71 C40 UNL 1 -9.267 4.120 0.241 1.00 0.00 C +HETATM 72 C41 UNL 1 -9.971 3.886 1.532 1.00 0.00 C +HETATM 73 C42 UNL 1 -10.750 5.040 2.051 1.00 0.00 C +HETATM 74 S3 UNL 1 -12.048 5.622 1.035 1.00 0.00 S +HETATM 75 O16 UNL 1 -12.770 6.795 1.708 1.00 0.00 O +HETATM 76 O17 UNL 1 -11.554 6.132 -0.267 1.00 0.00 O +HETATM 77 O18 UNL 1 -13.181 4.408 0.736 1.00 0.00 O +HETATM 78 NA3 UNL 1 -14.976 5.186 0.192 1.00 0.00 NA +HETATM 79 C43 UNL 1 -4.279 -1.983 1.362 1.00 0.00 C +HETATM 80 C44 UNL 1 6.007 0.426 2.565 1.00 0.00 C +HETATM 81 C45 UNL 1 3.653 -0.820 3.113 1.00 0.00 C +HETATM 82 O19 UNL 1 7.839 2.598 -1.286 1.00 0.00 O +HETATM 83 C46 UNL 1 8.282 3.760 -1.801 1.00 0.00 C +HETATM 84 C47 UNL 1 9.207 3.811 -2.958 1.00 0.00 C +HETATM 85 C48 UNL 1 10.533 3.181 -2.893 1.00 0.00 C +HETATM 86 S4 UNL 1 11.457 3.410 -4.430 1.00 0.00 S +HETATM 87 O20 UNL 1 12.826 2.824 -4.230 1.00 0.00 O +HETATM 88 O21 UNL 1 10.758 2.732 -5.565 1.00 0.00 O +HETATM 89 O22 UNL 1 11.630 5.060 -4.656 1.00 0.00 O +HETATM 90 NA4 UNL 1 13.499 5.400 -5.402 1.00 0.00 NA +HETATM 91 H1 UNL 1 13.372 -2.558 2.580 1.00 0.00 H +HETATM 92 H2 UNL 1 12.820 -4.212 2.219 1.00 0.00 H +HETATM 93 H3 UNL 1 12.190 -1.850 0.438 1.00 0.00 H +HETATM 94 H4 UNL 1 11.510 -3.469 0.304 1.00 0.00 H +HETATM 95 H5 UNL 1 10.434 -3.404 2.441 1.00 0.00 H +HETATM 96 H6 UNL 1 11.069 -1.811 2.857 1.00 0.00 H +HETATM 97 H7 UNL 1 11.115 0.189 0.769 1.00 0.00 H +HETATM 98 H8 UNL 1 10.385 2.129 -0.385 1.00 0.00 H +HETATM 99 H9 UNL 1 7.228 -2.642 0.063 1.00 0.00 H +HETATM 100 H10 UNL 1 7.528 -2.092 1.783 1.00 0.00 H +HETATM 101 H11 UNL 1 6.113 1.770 -1.378 1.00 0.00 H +HETATM 102 H12 UNL 1 5.878 0.034 -1.575 1.00 0.00 H +HETATM 103 H13 UNL 1 1.740 2.380 1.039 1.00 0.00 H +HETATM 104 H14 UNL 1 2.028 1.886 2.714 1.00 0.00 H +HETATM 105 H15 UNL 1 0.739 -1.442 2.336 1.00 0.00 H +HETATM 106 H16 UNL 1 2.598 -1.548 -1.136 1.00 0.00 H +HETATM 107 H17 UNL 1 2.259 -2.998 -0.166 1.00 0.00 H +HETATM 108 H18 UNL 1 -1.373 -1.811 1.639 1.00 0.00 H +HETATM 109 H19 UNL 1 -3.120 0.219 3.102 1.00 0.00 H +HETATM 110 H20 UNL 1 -2.821 1.885 2.377 1.00 0.00 H +HETATM 111 H21 UNL 1 -2.041 -0.038 -1.946 1.00 0.00 H +HETATM 112 H22 UNL 1 -1.921 -1.808 -1.887 1.00 0.00 H +HETATM 113 H23 UNL 1 -7.057 -1.845 0.590 1.00 0.00 H +HETATM 114 H24 UNL 1 -6.277 -0.972 2.026 1.00 0.00 H +HETATM 115 H25 UNL 1 -7.469 -0.161 0.984 1.00 0.00 H +HETATM 116 H26 UNL 1 -6.620 2.754 -0.529 1.00 0.00 H +HETATM 117 H27 UNL 1 -5.989 1.927 -2.036 1.00 0.00 H +HETATM 118 H28 UNL 1 -7.274 -2.212 -2.088 1.00 0.00 H +HETATM 119 H29 UNL 1 -6.623 -0.915 -3.135 1.00 0.00 H +HETATM 120 H30 UNL 1 -11.037 -2.499 -3.033 1.00 0.00 H +HETATM 121 H31 UNL 1 -9.913 -3.904 -2.713 1.00 0.00 H +HETATM 122 H32 UNL 1 -10.394 -4.011 -0.383 1.00 0.00 H +HETATM 123 H33 UNL 1 -11.433 -2.553 -0.403 1.00 0.00 H +HETATM 124 H34 UNL 1 -13.005 -3.734 -1.970 1.00 0.00 H +HETATM 125 H35 UNL 1 -12.681 -4.525 -0.346 1.00 0.00 H +HETATM 126 H36 UNL 1 -11.248 -0.434 -1.236 1.00 0.00 H +HETATM 127 H37 UNL 1 -10.924 1.776 -0.444 1.00 0.00 H +HETATM 128 H38 UNL 1 -8.544 4.972 0.424 1.00 0.00 H +HETATM 129 H39 UNL 1 -9.977 4.549 -0.506 1.00 0.00 H +HETATM 130 H40 UNL 1 -9.208 3.613 2.336 1.00 0.00 H +HETATM 131 H41 UNL 1 -10.629 3.007 1.473 1.00 0.00 H +HETATM 132 H42 UNL 1 -10.090 5.913 2.326 1.00 0.00 H +HETATM 133 H43 UNL 1 -11.212 4.717 3.026 1.00 0.00 H +HETATM 134 H44 UNL 1 -5.248 -2.537 1.223 1.00 0.00 H +HETATM 135 H45 UNL 1 -4.136 -1.729 2.415 1.00 0.00 H +HETATM 136 H46 UNL 1 -3.503 -2.750 1.074 1.00 0.00 H +HETATM 137 H47 UNL 1 5.365 1.101 3.161 1.00 0.00 H +HETATM 138 H48 UNL 1 6.840 1.089 2.190 1.00 0.00 H +HETATM 139 H49 UNL 1 6.528 -0.353 3.157 1.00 0.00 H +HETATM 140 H50 UNL 1 3.332 -1.876 3.253 1.00 0.00 H +HETATM 141 H51 UNL 1 4.591 -0.712 3.687 1.00 0.00 H +HETATM 142 H52 UNL 1 2.897 -0.130 3.591 1.00 0.00 H +HETATM 143 H53 UNL 1 8.772 4.432 -0.996 1.00 0.00 H +HETATM 144 H54 UNL 1 7.396 4.415 -2.096 1.00 0.00 H +HETATM 145 H55 UNL 1 8.637 3.470 -3.889 1.00 0.00 H +HETATM 146 H56 UNL 1 9.388 4.910 -3.219 1.00 0.00 H +HETATM 147 H57 UNL 1 10.387 2.059 -2.863 1.00 0.00 H +HETATM 148 H58 UNL 1 11.202 3.555 -2.113 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 5 +CONECT 3 6 +CONECT 6 7 91 92 +CONECT 7 8 93 94 +CONECT 8 9 95 96 +CONECT 9 10 +CONECT 10 11 15 15 +CONECT 11 12 12 97 +CONECT 12 13 98 +CONECT 13 14 14 82 +CONECT 14 15 24 +CONECT 15 16 +CONECT 16 17 99 100 +CONECT 17 18 22 +CONECT 18 19 19 20 +CONECT 20 21 32 +CONECT 21 22 27 81 +CONECT 22 23 80 +CONECT 23 24 25 +CONECT 24 101 102 +CONECT 25 26 26 27 +CONECT 27 28 +CONECT 28 29 103 104 +CONECT 29 30 38 +CONECT 30 31 36 105 +CONECT 31 32 33 +CONECT 32 106 107 +CONECT 33 34 34 35 +CONECT 35 36 44 +CONECT 36 37 108 +CONECT 37 38 40 +CONECT 38 39 39 +CONECT 40 41 109 110 +CONECT 41 42 51 +CONECT 42 43 48 79 +CONECT 43 44 45 +CONECT 44 111 112 +CONECT 45 46 46 47 +CONECT 47 48 56 +CONECT 48 49 50 +CONECT 49 113 114 115 +CONECT 50 51 53 +CONECT 51 52 52 +CONECT 53 54 116 117 +CONECT 54 55 69 69 +CONECT 55 56 57 57 +CONECT 56 118 119 +CONECT 57 58 67 +CONECT 58 59 +CONECT 59 60 120 121 +CONECT 60 61 122 123 +CONECT 61 62 124 125 +CONECT 62 63 63 64 64 +CONECT 62 65 +CONECT 65 66 +CONECT 67 68 68 126 +CONECT 68 69 127 +CONECT 69 70 +CONECT 70 71 +CONECT 71 72 128 129 +CONECT 72 73 130 131 +CONECT 73 74 132 133 +CONECT 74 75 75 76 76 +CONECT 74 77 +CONECT 77 78 +CONECT 79 134 135 136 +CONECT 80 137 138 139 +CONECT 81 140 141 142 +CONECT 82 83 +CONECT 83 84 143 144 +CONECT 84 85 145 146 +CONECT 85 86 147 148 +CONECT 86 87 87 88 88 +CONECT 86 89 +CONECT 89 90 +END diff --git a/structures_3d/FFKAAKOFDVLEDP-UHFFFAOYSA-J.sdf b/structures_3d/FFKAAKOFDVLEDP-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1ee6c8e210e0ad51a9064058f1b91265a5e064b6 --- /dev/null +++ b/structures_3d/FFKAAKOFDVLEDP-UHFFFAOYSA-J.sdf @@ -0,0 +1,312 @@ + + RDKit 3D + +148159 0 0 0 0 0 0 0 0999 V2000 + 17.3056 -2.8225 1.2169 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 15.7194 -4.1162 1.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3702 -3.5170 0.5848 S 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8313 -4.4852 -0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7290 -2.2746 -0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0563 -3.2230 1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8297 -2.6720 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6997 -2.4068 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5350 -1.9090 1.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2291 -0.7729 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0916 0.2484 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6581 1.3738 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3811 1.5739 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4827 0.5130 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9021 -0.6015 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1181 -1.8044 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7536 -1.4198 0.9458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6481 -2.2908 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6892 -3.5344 0.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4630 -1.4743 0.7385 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8020 -0.4310 1.6833 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2587 -0.1360 1.4039 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.1832 0.8045 0.2761 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1034 0.8332 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0621 1.6119 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9252 2.7749 0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1835 0.8496 1.3516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9414 1.4842 1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8013 0.5902 1.6982 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4920 -0.7912 1.4981 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1345 -1.2379 0.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3478 -1.8946 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2476 -0.8872 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5664 -0.6162 -1.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0940 -0.8888 -0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9869 -0.8795 1.2050 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5085 0.3123 1.7957 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4256 1.2301 2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5543 2.4081 2.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8127 0.8012 2.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7545 0.4251 1.1626 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1701 -0.7625 0.4828 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.4430 -1.0377 -0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1107 -0.8992 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4288 -1.6113 -1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1822 -2.4525 -2.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6916 -1.0671 -1.2593 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5771 -0.4181 0.0329 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.6286 -0.8969 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5777 1.0154 -0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5226 1.5210 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3085 2.7326 0.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4609 1.7816 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7426 1.0448 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9341 -0.2333 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8774 -1.1765 -2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2048 -0.8296 -1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2601 -2.0998 -2.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3384 -2.9508 -2.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0658 -3.3637 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2377 -4.2601 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8576 -5.7593 -2.1624 S 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0054 -6.6129 -1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1558 -6.5206 -2.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1430 -5.5431 -3.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3153 -7.2501 -4.3589 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -10.2429 -0.0524 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0491 1.2337 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8174 1.8356 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5239 3.0791 -0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2673 4.1202 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9712 3.8862 1.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7503 5.0405 2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.0485 5.6216 1.0350 S 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7695 6.7954 1.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5540 6.1322 -0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1813 4.4078 0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.9763 5.1860 0.1922 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -4.2787 -1.9827 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0066 0.4264 2.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6529 -0.8197 3.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8386 2.5981 -1.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2818 3.7604 -1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2073 3.8108 -2.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5327 3.1807 -2.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4573 3.4103 -4.4298 S 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8257 2.8237 -4.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7578 2.7320 -5.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6298 5.0601 -4.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4988 5.4005 -5.4015 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 13.3722 -2.5578 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8205 -4.2123 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1903 -1.8502 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5099 -3.4690 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4337 -3.4040 2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0686 -1.8108 2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1152 0.1893 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3854 2.1288 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2276 -2.6419 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5281 -2.0922 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1130 1.7704 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8781 0.0338 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7396 2.3803 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0281 1.8860 2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7395 -1.4420 2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5978 -1.5477 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2591 -2.9984 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3729 -1.8109 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1197 0.2186 3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8210 1.8848 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0414 -0.0382 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9210 -1.8079 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0571 -1.8446 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2766 -0.9718 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4691 -0.1612 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6203 2.7544 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9887 1.9273 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2739 -2.2122 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6234 -0.9154 -3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0371 -2.4987 -3.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9128 -3.9036 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3943 -4.0114 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4333 -2.5532 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0050 -3.7338 -1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.6814 -4.5249 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2477 -0.4341 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9235 1.7759 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5443 4.9716 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9771 4.5486 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2080 3.6131 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6287 3.0065 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0904 5.9128 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2119 4.7168 3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2479 -2.5373 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1361 -1.7293 2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5031 -2.7499 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3650 1.1013 3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8403 1.0894 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5278 -0.3532 3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3322 -1.8763 3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5912 -0.7123 3.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8974 -0.1303 3.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7718 4.4324 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3964 4.4148 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6369 3.4704 -3.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3875 4.9102 -3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3874 2.0593 -2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2024 3.5554 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 2 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 23 25 1 0 + 25 26 2 0 + 25 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 31 33 1 0 + 33 34 2 0 + 33 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 2 0 + 37 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 43 45 1 0 + 45 46 2 0 + 45 47 1 0 + 47 48 1 0 + 48 49 1 1 + 48 50 1 0 + 50 51 1 0 + 51 52 2 0 + 50 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 55 57 2 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 2 0 + 62 64 2 0 + 62 65 1 0 + 65 66 1 0 + 57 67 1 0 + 67 68 2 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 2 0 + 74 76 2 0 + 74 77 1 0 + 77 78 1 0 + 42 79 1 1 + 22 80 1 1 + 21 81 1 1 + 13 82 1 0 + 82 83 1 0 + 83 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 2 0 + 86 88 2 0 + 86 89 1 0 + 89 90 1 0 + 15 10 2 0 + 22 17 1 0 + 38 29 1 0 + 51 41 1 0 + 69 54 2 0 + 24 14 1 0 + 36 30 1 0 + 48 42 1 0 + 32 20 1 0 + 44 35 1 0 + 56 47 1 0 + 27 21 1 0 + 6 91 1 0 + 6 92 1 0 + 7 93 1 0 + 7 94 1 0 + 8 95 1 0 + 8 96 1 0 + 11 97 1 0 + 12 98 1 0 + 16 99 1 0 + 16100 1 0 + 24101 1 0 + 24102 1 0 + 28103 1 0 + 28104 1 0 + 30105 1 1 + 32106 1 0 + 32107 1 0 + 36108 1 1 + 40109 1 0 + 40110 1 0 + 44111 1 0 + 44112 1 0 + 49113 1 0 + 49114 1 0 + 49115 1 0 + 53116 1 0 + 53117 1 0 + 56118 1 0 + 56119 1 0 + 59120 1 0 + 59121 1 0 + 60122 1 0 + 60123 1 0 + 61124 1 0 + 61125 1 0 + 67126 1 0 + 68127 1 0 + 71128 1 0 + 71129 1 0 + 72130 1 0 + 72131 1 0 + 73132 1 0 + 73133 1 0 + 79134 1 0 + 79135 1 0 + 79136 1 0 + 80137 1 0 + 80138 1 0 + 80139 1 0 + 81140 1 0 + 81141 1 0 + 81142 1 0 + 83143 1 0 + 83144 1 0 + 84145 1 0 + 84146 1 0 + 85147 1 0 + 85148 1 0 +M END diff --git a/structures_3d/FFKAAKOFDVLEDP-UHFFFAOYSA-J.xyz b/structures_3d/FFKAAKOFDVLEDP-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1539502fee7806f21654415aa19dae5f81474577 --- /dev/null +++ b/structures_3d/FFKAAKOFDVLEDP-UHFFFAOYSA-J.xyz @@ -0,0 +1,150 @@ +148 + +Na 17.305629 -2.822485 1.216859 +O 15.719406 -4.116238 1.345141 +S 14.370233 -3.516974 0.584772 +O 13.831349 -4.485199 -0.447499 +O 14.728983 -2.274578 -0.161065 +C 13.056251 -3.223011 1.774433 +C 11.829702 -2.672030 1.040398 +C 10.699709 -2.406791 1.973228 +O 9.534964 -1.908987 1.439581 +C 9.229116 -0.772863 0.780772 +C 10.091633 0.248385 0.473834 +C 9.658115 1.373823 -0.210080 +C 8.381129 1.573909 -0.632190 +C 7.482717 0.512978 -0.312939 +C 7.902079 -0.601523 0.362453 +C 7.118106 -1.804418 0.781413 +N 5.753627 -1.419832 0.945795 +C 4.648101 -2.290826 0.663758 +O 4.689241 -3.534389 0.399185 +N 3.462984 -1.474264 0.738521 +C 3.801967 -0.430972 1.683270 +C 5.258660 -0.135988 1.403942 +N 5.183213 0.804452 0.276077 +C 6.103375 0.833182 -0.828209 +C 4.062080 1.611865 0.522122 +O 3.925179 2.774895 0.066133 +N 3.183531 0.849583 1.351588 +C 1.941361 1.484219 1.662178 +N 0.801298 0.590211 1.698157 +C 0.492038 -0.791202 1.498120 +N 1.134546 -1.237946 0.283985 +C 2.347779 -1.894585 -0.090703 +C 0.247612 -0.887203 -0.770174 +O 0.566394 -0.616219 -1.977917 +N -1.094043 -0.888827 -0.239015 +C -0.986868 -0.879487 1.204991 +N -1.508458 0.312273 1.795716 +C -0.425554 1.230149 2.031695 +O -0.554344 2.408088 2.463972 +C -2.812738 0.801155 2.199025 +N -3.754523 0.425092 1.162564 +C -4.170119 -0.762504 0.482794 +N -3.443026 -1.037723 -0.739580 +C -2.110742 -0.899177 -1.254253 +C -4.428792 -1.611316 -1.623072 +O -4.182208 -2.452456 -2.553385 +N -5.691593 -1.067131 -1.259322 +C -5.577111 -0.418085 0.032867 +C -6.628593 -0.896889 0.977309 +N -5.577725 1.015383 -0.183366 +C -4.522587 1.520965 0.624313 +O -4.308463 2.732614 0.825722 +C -6.460877 1.781593 -1.039880 +C -7.742611 1.044829 -1.141795 +C -7.934074 -0.233260 -1.597778 +C -6.877364 -1.176547 -2.098282 +C -9.204818 -0.829635 -1.648109 +O -9.260140 -2.099810 -2.121738 +C -10.338358 -2.950756 -2.278368 +C -11.065789 -3.363682 -1.041440 +C -12.237697 -4.260132 -1.353727 +S -11.857577 -5.759283 -2.162393 +O -11.005436 -6.612922 -1.259627 +O -13.155791 -6.520596 -2.339117 +O -11.143030 -5.543084 -3.648268 +Na -10.315294 -7.250075 -4.358938 +C -10.242914 -0.052405 -1.213076 +C -10.049120 1.233723 -0.754301 +C -8.817396 1.835614 -0.695523 +O -8.523904 3.079147 -0.267965 +C -9.267294 4.120178 0.241028 +C -9.971219 3.886211 1.531805 +C -10.750323 5.040453 2.050914 +S -12.048481 5.621646 1.034989 +O -12.769527 6.795445 1.707723 +O -11.553957 6.132233 -0.267383 +O -13.181295 4.407802 0.736344 +Na -14.976257 5.186003 0.192191 +C -4.278702 -1.982651 1.362409 +C 6.006616 0.426436 2.565190 +C 3.652881 -0.819749 3.113151 +O 7.838610 2.598143 -1.286374 +C 8.281819 3.760421 -1.801251 +C 9.207290 3.810770 -2.957979 +C 10.532731 3.180739 -2.893138 +S 11.457307 3.410294 -4.429823 +O 12.825725 2.823699 -4.229501 +O 10.757829 2.731981 -5.565079 +O 11.629838 5.060068 -4.656139 +Na 13.498818 5.400483 -5.401538 +H 13.372213 -2.557812 2.580145 +H 12.820451 -4.212260 2.218985 +H 12.190302 -1.850176 0.438269 +H 11.509889 -3.469006 0.303830 +H 10.433743 -3.404043 2.440821 +H 11.068612 -1.810804 2.856846 +H 11.115240 0.189261 0.769029 +H 10.385429 2.128785 -0.385417 +H 7.227574 -2.641887 0.063048 +H 7.528120 -2.092223 1.782527 +H 6.113039 1.770439 -1.378259 +H 5.878091 0.033794 -1.575417 +H 1.739588 2.380298 1.038958 +H 2.028086 1.885974 2.713561 +H 0.739497 -1.441981 2.336443 +H 2.597826 -1.547674 -1.136112 +H 2.259148 -2.998440 -0.166074 +H -1.372855 -1.810935 1.638763 +H -3.119665 0.218590 3.102388 +H -2.821038 1.884750 2.377167 +H -2.041420 -0.038223 -1.945575 +H -1.920968 -1.807900 -1.887391 +H -7.057145 -1.844587 0.590000 +H -6.276587 -0.971844 2.026485 +H -7.469084 -0.161152 0.983553 +H -6.620334 2.754350 -0.528603 +H -5.988699 1.927294 -2.035526 +H -7.273935 -2.212161 -2.088351 +H -6.623438 -0.915403 -3.134563 +H -11.037083 -2.498738 -3.033210 +H -9.912793 -3.903643 -2.713288 +H -10.394317 -4.011351 -0.383126 +H -11.433340 -2.553242 -0.403369 +H -13.005022 -3.733751 -1.969645 +H -12.681364 -4.524856 -0.346414 +H -11.247702 -0.434060 -1.236029 +H -10.923528 1.775853 -0.444339 +H -8.544345 4.971627 0.424274 +H -9.977056 4.548645 -0.505660 +H -9.208019 3.613139 2.336012 +H -10.628738 3.006543 1.473104 +H -10.090353 5.912846 2.326247 +H -11.211856 4.716770 3.025806 +H -5.247883 -2.537322 1.223330 +H -4.136104 -1.729285 2.414916 +H -3.503145 -2.749880 1.074283 +H 5.364968 1.101298 3.160574 +H 6.840322 1.089433 2.189876 +H 6.527775 -0.353168 3.157341 +H 3.332177 -1.876340 3.253047 +H 4.591186 -0.712278 3.687130 +H 2.897382 -0.130337 3.591067 +H 8.771840 4.432443 -0.995666 +H 7.396365 4.414824 -2.095926 +H 8.636860 3.470413 -3.888818 +H 9.387507 4.910242 -3.219351 +H 10.387378 2.059302 -2.863170 +H 11.202371 3.555416 -2.113272 diff --git a/structures_3d/FGDZQCVHDSGLHJ-UHFFFAOYSA-M.pdb b/structures_3d/FGDZQCVHDSGLHJ-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..820ef224c9c53d5d9c5ec1bd3071f6b745e8e99d --- /dev/null +++ b/structures_3d/FGDZQCVHDSGLHJ-UHFFFAOYSA-M.pdb @@ -0,0 +1,2 @@ +HETATM 1 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +END diff --git a/structures_3d/FGDZQCVHDSGLHJ-UHFFFAOYSA-M.sdf b/structures_3d/FGDZQCVHDSGLHJ-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ad1f125295418df2091e8624fce1e7ef952be6b2 --- /dev/null +++ b/structures_3d/FGDZQCVHDSGLHJ-UHFFFAOYSA-M.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/FGDZQCVHDSGLHJ-UHFFFAOYSA-M.xyz b/structures_3d/FGDZQCVHDSGLHJ-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7d9d8ad4dd74afbc00f97307dd244ffcee7c6601 --- /dev/null +++ b/structures_3d/FGDZQCVHDSGLHJ-UHFFFAOYSA-M.xyz @@ -0,0 +1,3 @@ +1 + +Cl 0.000000 0.000000 0.000000 diff --git a/structures_3d/FGIUAXJPYTZDNR-UHFFFAOYSA-N.pdb b/structures_3d/FGIUAXJPYTZDNR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b64f7e00a348d53b5fa90e5a4aab0929008e2dfd --- /dev/null +++ b/structures_3d/FGIUAXJPYTZDNR-UHFFFAOYSA-N.pdb @@ -0,0 +1,7 @@ +HETATM 1 N1 UNL 1 -2.123 -0.581 1.268 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -1.706 0.582 1.137 1.00 0.00 O +HETATM 3 O2 UNL 1 -2.871 -0.869 2.218 1.00 0.00 O1- +HETATM 4 O3 UNL 1 -1.792 -1.455 0.450 1.00 0.00 O1- +HETATM 5 K1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 K1+ +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/FGIUAXJPYTZDNR-UHFFFAOYSA-N.sdf b/structures_3d/FGIUAXJPYTZDNR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..515f32ae61a311dc79de1ebdb19200d62c9b9ef6 --- /dev/null +++ b/structures_3d/FGIUAXJPYTZDNR-UHFFFAOYSA-N.sdf @@ -0,0 +1,14 @@ + + RDKit 3D + + 5 3 0 0 0 0 0 0 0 0999 V2000 + -2.1230 -0.5809 1.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7064 0.5820 1.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8706 -0.8695 2.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7921 -1.4551 0.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 K 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 4 1 1 3 -1 4 -1 5 1 +M END diff --git a/structures_3d/FGIUAXJPYTZDNR-UHFFFAOYSA-N.xyz b/structures_3d/FGIUAXJPYTZDNR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..589e52802a806e3ce21721f38e2a2848991c8caa --- /dev/null +++ b/structures_3d/FGIUAXJPYTZDNR-UHFFFAOYSA-N.xyz @@ -0,0 +1,7 @@ +5 + +N -2.123026 -0.580861 1.268474 +O -1.706428 0.582013 1.137370 +O -2.870573 -0.869496 2.217621 +O -1.792077 -1.455100 0.450429 +K -4.990559 0.713629 -2.431906 diff --git a/structures_3d/FGKJLKRYENPLQH-UHFFFAOYSA-N.pdb b/structures_3d/FGKJLKRYENPLQH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eaac6230cf3eb7e0a139b02624785abc73bb6afc --- /dev/null +++ b/structures_3d/FGKJLKRYENPLQH-UHFFFAOYSA-N.pdb @@ -0,0 +1,28 @@ +HETATM 1 C1 UNL 1 -2.047 -1.337 0.418 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.127 -0.364 -0.325 1.00 0.00 C +HETATM 3 C3 UNL 1 0.275 -0.384 0.310 1.00 0.00 C +HETATM 4 C4 UNL 1 1.301 0.457 -0.452 1.00 0.00 C +HETATM 5 C5 UNL 1 2.685 0.291 0.115 1.00 0.00 C +HETATM 6 O1 UNL 1 3.013 -0.334 1.108 1.00 0.00 O +HETATM 7 O2 UNL 1 3.607 0.950 -0.615 1.00 0.00 O +HETATM 8 C6 UNL 1 -1.747 1.034 -0.326 1.00 0.00 C +HETATM 9 H1 UNL 1 -2.170 -1.045 1.467 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.640 -2.353 0.393 1.00 0.00 H +HETATM 11 H3 UNL 1 -3.039 -1.364 -0.045 1.00 0.00 H +HETATM 12 H4 UNL 1 -1.047 -0.706 -1.365 1.00 0.00 H +HETATM 13 H5 UNL 1 0.220 -0.036 1.350 1.00 0.00 H +HETATM 14 H6 UNL 1 0.630 -1.422 0.354 1.00 0.00 H +HETATM 15 H7 UNL 1 1.323 0.146 -1.503 1.00 0.00 H +HETATM 16 H8 UNL 1 1.044 1.519 -0.395 1.00 0.00 H +HETATM 17 H9 UNL 1 4.450 0.772 -0.147 1.00 0.00 H +HETATM 18 H10 UNL 1 -1.790 1.450 0.686 1.00 0.00 H +HETATM 19 H11 UNL 1 -2.768 1.005 -0.723 1.00 0.00 H +HETATM 20 H12 UNL 1 -1.175 1.722 -0.955 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 8 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 6 7 +CONECT 7 17 +CONECT 8 18 19 20 +END diff --git a/structures_3d/FGKJLKRYENPLQH-UHFFFAOYSA-N.sdf b/structures_3d/FGKJLKRYENPLQH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9f2f52157dc2bea9e6c99a2c49a43b46cbab539f --- /dev/null +++ b/structures_3d/FGKJLKRYENPLQH-UHFFFAOYSA-N.sdf @@ -0,0 +1,44 @@ + + RDKit 3D + + 20 19 0 0 0 0 0 0 0 0999 V2000 + -2.0469 -1.3366 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1269 -0.3643 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2753 -0.3839 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3006 0.4565 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6852 0.2909 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0134 -0.3340 1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6074 0.9501 -0.6145 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7469 1.0337 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1700 -1.0453 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6403 -2.3532 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0391 -1.3645 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0471 -0.7058 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2197 -0.0363 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6304 -1.4222 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3233 0.1465 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0441 1.5190 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4502 0.7715 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7899 1.4502 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7675 1.0051 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1750 1.7224 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 2 8 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 7 17 1 0 + 8 18 1 0 + 8 19 1 0 + 8 20 1 0 +M END diff --git a/structures_3d/FGKJLKRYENPLQH-UHFFFAOYSA-N.xyz b/structures_3d/FGKJLKRYENPLQH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7a4e3afd0bd937641ca4d15a0ac8743c228c9d3f --- /dev/null +++ b/structures_3d/FGKJLKRYENPLQH-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C -2.046876 -1.336580 0.417814 +C -1.126942 -0.364333 -0.324695 +C 0.275317 -0.383921 0.310178 +C 1.300586 0.456538 -0.452473 +C 2.685207 0.290880 0.114879 +O 3.013399 -0.333991 1.108191 +O 3.607384 0.950126 -0.614529 +C -1.746926 1.033660 -0.326452 +H -2.169955 -1.045288 1.466563 +H -1.640267 -2.353169 0.393378 +H -3.039074 -1.364462 -0.045049 +H -1.047132 -0.705763 -1.364561 +H 0.219709 -0.036317 1.350179 +H 0.630382 -1.422186 0.354149 +H 1.323345 0.146495 -1.502982 +H 1.044085 1.519039 -0.395358 +H 4.450154 0.771515 -0.146876 +H -1.789904 1.450219 0.685560 +H -2.767529 1.005122 -0.723388 +H -1.174962 1.722415 -0.955436 diff --git a/structures_3d/FGNLEIGUMSBZQP-UHFFFAOYSA-N.pdb b/structures_3d/FGNLEIGUMSBZQP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..698cca5de528bed225805fd7d80254c188355452 --- /dev/null +++ b/structures_3d/FGNLEIGUMSBZQP-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 N1 UNL 1 -3.080 0.603 -0.165 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 -2.249 -0.558 0.237 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.172 -0.839 -0.810 1.00 0.00 C +HETATM 4 C3 UNL 1 0.138 -0.036 -0.679 1.00 0.00 C +HETATM 5 C4 UNL 1 0.979 -0.433 0.547 1.00 0.00 C +HETATM 6 C5 UNL 1 2.496 -0.334 0.343 1.00 0.00 C +HETATM 7 N2 UNL 1 2.937 1.062 0.130 1.00 0.00 N1+ +HETATM 8 H1 UNL 1 -3.562 0.433 -1.061 1.00 0.00 H +HETATM 9 H2 UNL 1 -3.830 0.769 0.524 1.00 0.00 H +HETATM 10 H3 UNL 1 -2.558 1.482 -0.255 1.00 0.00 H +HETATM 11 H4 UNL 1 -1.835 -0.338 1.224 1.00 0.00 H +HETATM 12 H5 UNL 1 -2.939 -1.404 0.315 1.00 0.00 H +HETATM 13 H6 UNL 1 -0.918 -1.906 -0.761 1.00 0.00 H +HETATM 14 H7 UNL 1 -1.583 -0.674 -1.815 1.00 0.00 H +HETATM 15 H8 UNL 1 -0.076 1.039 -0.654 1.00 0.00 H +HETATM 16 H9 UNL 1 0.723 -0.221 -1.589 1.00 0.00 H +HETATM 17 H10 UNL 1 0.761 -1.474 0.815 1.00 0.00 H +HETATM 18 H11 UNL 1 0.677 0.178 1.407 1.00 0.00 H +HETATM 19 H12 UNL 1 3.026 -0.694 1.230 1.00 0.00 H +HETATM 20 H13 UNL 1 2.825 -0.910 -0.527 1.00 0.00 H +HETATM 21 H14 UNL 1 2.566 1.482 -0.732 1.00 0.00 H +HETATM 22 H15 UNL 1 2.710 1.677 0.923 1.00 0.00 H +HETATM 23 H16 UNL 1 3.965 1.093 0.038 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 19 20 +CONECT 7 21 22 23 +END diff --git a/structures_3d/FGNLEIGUMSBZQP-UHFFFAOYSA-N.sdf b/structures_3d/FGNLEIGUMSBZQP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..df423ef56a9df5d0993ce617bd953429fa411920 --- /dev/null +++ b/structures_3d/FGNLEIGUMSBZQP-UHFFFAOYSA-N.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + -3.0803 0.6031 -0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2493 -0.5576 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1720 -0.8388 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1377 -0.0356 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9794 -0.4328 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4964 -0.3342 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9370 1.0620 0.1297 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5621 0.4331 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8301 0.7693 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5581 1.4825 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8353 -0.3376 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9389 -1.4035 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9182 -1.9056 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5832 -0.6742 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0755 1.0391 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7225 -0.2206 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7610 -1.4740 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6773 0.1778 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0263 -0.6941 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8250 -0.9103 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5656 1.4816 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7098 1.6774 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9652 1.0930 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 7 23 1 0 +M CHG 2 1 1 7 1 +M END diff --git a/structures_3d/FGNLEIGUMSBZQP-UHFFFAOYSA-N.xyz b/structures_3d/FGNLEIGUMSBZQP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a0dc04b4834102795b9b7a77cf30dd4eb5c91439 --- /dev/null +++ b/structures_3d/FGNLEIGUMSBZQP-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +N -3.080312 0.603138 -0.164973 +C -2.249314 -0.557586 0.236959 +C -1.172015 -0.838817 -0.810413 +C 0.137696 -0.035599 -0.678823 +C 0.979383 -0.432776 0.546949 +C 2.496416 -0.334174 0.342879 +N 2.936969 1.062007 0.129713 +H -3.562075 0.433055 -1.061088 +H -3.830134 0.769280 0.524206 +H -2.558107 1.482497 -0.255437 +H -1.835326 -0.337590 1.224488 +H -2.938939 -1.403538 0.314561 +H -0.918217 -1.905572 -0.761183 +H -1.583196 -0.674230 -1.814577 +H -0.075534 1.039097 -0.653953 +H 0.722519 -0.220573 -1.588548 +H 0.760974 -1.474008 0.814627 +H 0.677276 0.177800 1.406520 +H 3.026334 -0.694092 1.230039 +H 2.824973 -0.910323 -0.527398 +H 2.565644 1.481602 -0.731964 +H 2.709791 1.677445 0.922504 +H 3.965194 1.092955 0.037834 diff --git a/structures_3d/FHADSMKORVFYOS-UHFFFAOYSA-N.pdb b/structures_3d/FHADSMKORVFYOS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1d1efb95ed916a53abb7dac6c1fbb5a44d04119f --- /dev/null +++ b/structures_3d/FHADSMKORVFYOS-UHFFFAOYSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 -1.753 -0.309 0.597 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.112 -1.433 -0.220 1.00 0.00 C +HETATM 3 C3 UNL 1 0.254 -1.876 0.294 1.00 0.00 C +HETATM 4 C4 UNL 1 1.446 -1.099 -0.254 1.00 0.00 C +HETATM 5 C5 UNL 1 1.539 0.365 0.180 1.00 0.00 C +HETATM 6 C6 UNL 1 0.709 1.329 -0.679 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.530 1.882 0.022 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.793 1.038 -0.118 1.00 0.00 C +HETATM 9 O1 UNL 1 2.910 0.762 0.021 1.00 0.00 O +HETATM 10 H1 UNL 1 -2.798 -0.599 0.776 1.00 0.00 H +HETATM 11 H2 UNL 1 -1.298 -0.210 1.589 1.00 0.00 H +HETATM 12 H3 UNL 1 -1.776 -2.304 -0.135 1.00 0.00 H +HETATM 13 H4 UNL 1 -1.071 -1.194 -1.288 1.00 0.00 H +HETATM 14 H5 UNL 1 0.275 -1.875 1.390 1.00 0.00 H +HETATM 15 H6 UNL 1 0.393 -2.923 -0.006 1.00 0.00 H +HETATM 16 H7 UNL 1 2.352 -1.623 0.080 1.00 0.00 H +HETATM 17 H8 UNL 1 1.472 -1.172 -1.349 1.00 0.00 H +HETATM 18 H9 UNL 1 1.307 0.473 1.245 1.00 0.00 H +HETATM 19 H10 UNL 1 0.433 0.876 -1.639 1.00 0.00 H +HETATM 20 H11 UNL 1 1.336 2.193 -0.938 1.00 0.00 H +HETATM 21 H12 UNL 1 -0.321 2.082 1.079 1.00 0.00 H +HETATM 22 H13 UNL 1 -0.753 2.859 -0.428 1.00 0.00 H +HETATM 23 H14 UNL 1 -2.047 0.907 -1.176 1.00 0.00 H +HETATM 24 H15 UNL 1 -2.616 1.620 0.318 1.00 0.00 H +HETATM 25 H16 UNL 1 3.443 0.232 0.638 1.00 0.00 H +CONECT 1 2 8 10 11 +CONECT 2 3 12 13 +CONECT 3 4 14 15 +CONECT 4 5 16 17 +CONECT 5 6 9 18 +CONECT 6 7 19 20 +CONECT 7 8 21 22 +CONECT 8 23 24 +CONECT 9 25 +END diff --git a/structures_3d/FHADSMKORVFYOS-UHFFFAOYSA-N.sdf b/structures_3d/FHADSMKORVFYOS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..eaed72c94cf0cf26db249fe5b20e5c352837e38f --- /dev/null +++ b/structures_3d/FHADSMKORVFYOS-UHFFFAOYSA-N.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + -1.7532 -0.3087 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1124 -1.4326 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2536 -1.8757 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4457 -1.0990 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5391 0.3650 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7089 1.3285 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5304 1.8820 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7926 1.0379 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9101 0.7618 0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7976 -0.5988 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2978 -0.2099 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7756 -2.3044 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0711 -1.1943 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2752 -1.8748 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3933 -2.9230 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3516 -1.6233 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4717 -1.1716 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3071 0.4726 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4330 0.8756 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3356 2.1934 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3214 2.0819 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7530 2.8591 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0465 0.9068 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6157 1.6197 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4425 0.2319 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 5 9 1 0 + 8 1 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 + 8 24 1 0 + 9 25 1 0 +M END diff --git a/structures_3d/FHADSMKORVFYOS-UHFFFAOYSA-N.xyz b/structures_3d/FHADSMKORVFYOS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d3b34ca7a20d1e4f9ea23285594be861a8a78421 --- /dev/null +++ b/structures_3d/FHADSMKORVFYOS-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C -1.753181 -0.308722 0.597108 +C -1.112440 -1.432588 -0.219748 +C 0.253597 -1.875731 0.294079 +C 1.445715 -1.099005 -0.254402 +C 1.539098 0.365022 0.180366 +C 0.708886 1.328515 -0.679100 +C -0.530399 1.881967 0.021557 +C -1.792554 1.037914 -0.117573 +O 2.910065 0.761798 0.020567 +H -2.797631 -0.598782 0.775587 +H -1.297803 -0.209937 1.588937 +H -1.775617 -2.304395 -0.134850 +H -1.071126 -1.194350 -1.288450 +H 0.275200 -1.874784 1.390424 +H 0.393293 -2.923033 -0.005796 +H 2.351609 -1.623304 0.079995 +H 1.471682 -1.171609 -1.349290 +H 1.307143 0.472581 1.245346 +H 0.432976 0.875647 -1.638665 +H 1.335582 2.193374 -0.937711 +H -0.321352 2.081851 1.079250 +H -0.753013 2.859125 -0.427780 +H -2.046538 0.906841 -1.176282 +H -2.615692 1.619704 0.318211 +H 3.442501 0.231900 0.638220 diff --git a/structures_3d/FHDQNOXQSTVAIC-UHFFFAOYSA-M.pdb b/structures_3d/FHDQNOXQSTVAIC-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cb48f8ab2c87f0bbe751e714184568797389a60b --- /dev/null +++ b/structures_3d/FHDQNOXQSTVAIC-UHFFFAOYSA-M.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 -3.890 1.067 -0.177 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.982 -0.077 0.243 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.534 0.179 -0.169 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.624 -0.969 0.253 1.00 0.00 C +HETATM 5 N1 UNL 1 0.764 -0.711 -0.141 1.00 0.00 N +HETATM 6 C5 UNL 1 1.366 -1.115 -1.323 1.00 0.00 C +HETATM 7 C6 UNL 1 2.655 -0.666 -1.282 1.00 0.00 C +HETATM 8 N2 UNL 1 2.808 0.000 -0.077 1.00 0.00 N1+ +HETATM 9 C7 UNL 1 1.653 -0.036 0.604 1.00 0.00 C +HETATM 10 C8 UNL 1 4.030 0.645 0.388 1.00 0.00 C +HETATM 11 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 12 H1 UNL 1 -3.877 1.200 -1.263 1.00 0.00 H +HETATM 13 H2 UNL 1 -4.922 0.863 0.128 1.00 0.00 H +HETATM 14 H3 UNL 1 -3.578 2.007 0.289 1.00 0.00 H +HETATM 15 H4 UNL 1 -3.340 -1.007 -0.213 1.00 0.00 H +HETATM 16 H5 UNL 1 -3.043 -0.205 1.330 1.00 0.00 H +HETATM 17 H6 UNL 1 -1.473 0.313 -1.256 1.00 0.00 H +HETATM 18 H7 UNL 1 -1.177 1.113 0.282 1.00 0.00 H +HETATM 19 H8 UNL 1 -0.647 -1.105 1.341 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.945 -1.912 -0.205 1.00 0.00 H +HETATM 21 H10 UNL 1 0.792 -1.672 -2.043 1.00 0.00 H +HETATM 22 H11 UNL 1 3.491 -0.732 -1.957 1.00 0.00 H +HETATM 23 H12 UNL 1 1.469 0.402 1.578 1.00 0.00 H +HETATM 24 H13 UNL 1 4.293 1.451 -0.303 1.00 0.00 H +HETATM 25 H14 UNL 1 3.875 1.059 1.388 1.00 0.00 H +HETATM 26 H15 UNL 1 4.834 -0.095 0.423 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 15 16 +CONECT 3 4 17 18 +CONECT 4 5 19 20 +CONECT 5 6 9 +CONECT 6 7 7 21 +CONECT 7 8 22 +CONECT 8 9 9 10 +CONECT 9 23 +CONECT 10 24 25 26 +END diff --git a/structures_3d/FHDQNOXQSTVAIC-UHFFFAOYSA-M.sdf b/structures_3d/FHDQNOXQSTVAIC-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..abc855d81120aee0a7a66d4f01cad6298d886e00 --- /dev/null +++ b/structures_3d/FHDQNOXQSTVAIC-UHFFFAOYSA-M.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 25 0 0 0 0 0 0 0 0999 V2000 + -3.8904 1.0672 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9816 -0.0770 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5336 0.1788 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6236 -0.9694 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7640 -0.7107 -0.1411 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3655 -1.1148 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6550 -0.6655 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8084 0.0003 -0.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6533 -0.0356 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0297 0.6449 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8770 1.2005 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9217 0.8634 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5781 2.0074 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3398 -1.0070 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0427 -0.2045 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4727 0.3133 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1765 1.1127 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6466 -1.1053 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9447 -1.9118 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7917 -1.6718 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4909 -0.7319 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4688 0.4021 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2926 1.4505 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8749 1.0592 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8340 -0.0948 0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 9 5 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 4 20 1 0 + 6 21 1 0 + 7 22 1 0 + 9 23 1 0 + 10 24 1 0 + 10 25 1 0 + 10 26 1 0 +M CHG 2 8 1 11 -1 +M END diff --git a/structures_3d/FHDQNOXQSTVAIC-UHFFFAOYSA-M.xyz b/structures_3d/FHDQNOXQSTVAIC-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..aa41f2e5bdce396d0a50bd89a5b313c235f568c0 --- /dev/null +++ b/structures_3d/FHDQNOXQSTVAIC-UHFFFAOYSA-M.xyz @@ -0,0 +1,28 @@ +26 + +C -3.890384 1.067172 -0.176764 +C -2.981553 -0.076974 0.243058 +C -1.533577 0.178798 -0.168679 +C -0.623609 -0.969447 0.253276 +N 0.764022 -0.710741 -0.141068 +C 1.365539 -1.114820 -1.322677 +C 2.654989 -0.665527 -1.281832 +N 2.808431 0.000302 -0.076712 +C 1.653267 -0.035630 0.603566 +C 4.029730 0.644923 0.387988 +Cl 0.000000 0.000000 0.000000 +H -3.876963 1.200465 -1.263227 +H -4.921714 0.863359 0.127746 +H -3.578132 2.007368 0.288940 +H -3.339849 -1.006975 -0.213479 +H -3.042681 -0.204518 1.330118 +H -1.472674 0.313340 -1.255536 +H -1.176504 1.112722 0.282348 +H -0.646552 -1.105287 1.340710 +H -0.944677 -1.911835 -0.205162 +H 0.791691 -1.671842 -2.043337 +H 3.490860 -0.731884 -1.957020 +H 1.468799 0.402071 1.578140 +H 4.292625 1.450542 -0.302663 +H 3.874901 1.059186 1.387732 +H 4.834016 -0.094768 0.422670 diff --git a/structures_3d/FHHPUSMSKHSNKW-SMOYURAASA-M.pdb b/structures_3d/FHHPUSMSKHSNKW-SMOYURAASA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..95c58fdf97db45ae83e09b7bdc45542937199a4b --- /dev/null +++ b/structures_3d/FHHPUSMSKHSNKW-SMOYURAASA-M.pdb @@ -0,0 +1,95 @@ +HETATM 1 C1 UNL 1 -3.253 0.983 -1.814 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.557 0.156 -0.561 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.314 -1.145 -0.953 1.00 0.00 C +HETATM 4 C4 UNL 1 -5.623 -0.925 -1.713 1.00 0.00 C +HETATM 5 C5 UNL 1 -6.474 -2.188 -1.893 1.00 0.00 C +HETATM 6 O1 UNL 1 -5.897 -3.291 -1.690 1.00 0.00 O +HETATM 7 O2 UNL 1 -7.668 -1.962 -2.243 1.00 0.00 O1- +HETATM 8 C6 UNL 1 -2.275 -0.194 0.272 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.646 -0.946 1.558 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.368 -0.973 2.365 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.590 0.316 2.025 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.351 0.963 0.812 1.00 0.00 C +HETATM 13 C11 UNL 1 -0.362 1.497 -0.247 1.00 0.00 C +HETATM 14 C12 UNL 1 0.729 0.511 -0.674 1.00 0.00 C +HETATM 15 C13 UNL 1 1.236 -0.489 0.393 1.00 0.00 C +HETATM 16 C14 UNL 1 0.910 -0.032 1.829 1.00 0.00 C +HETATM 17 C15 UNL 1 1.863 1.065 2.318 1.00 0.00 C +HETATM 18 C16 UNL 1 3.311 0.592 2.265 1.00 0.00 C +HETATM 19 C17 UNL 1 3.752 0.084 0.882 1.00 0.00 C +HETATM 20 C18 UNL 1 2.749 -0.932 0.231 1.00 0.00 C +HETATM 21 C19 UNL 1 3.115 -1.213 -1.264 1.00 0.00 C +HETATM 22 C20 UNL 1 4.507 -0.715 -1.646 1.00 0.00 C +HETATM 23 C21 UNL 1 4.649 0.789 -1.408 1.00 0.00 C +HETATM 24 C22 UNL 1 4.117 1.252 -0.048 1.00 0.00 C +HETATM 25 O3 UNL 1 3.956 1.514 -2.424 1.00 0.00 O +HETATM 26 C23 UNL 1 2.932 -2.290 0.976 1.00 0.00 C +HETATM 27 O4 UNL 1 0.253 2.706 0.209 1.00 0.00 O +HETATM 28 C24 UNL 1 -2.209 2.134 1.362 1.00 0.00 C +HETATM 29 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +HETATM 30 H1 UNL 1 -2.897 1.983 -1.559 1.00 0.00 H +HETATM 31 H2 UNL 1 -4.145 1.152 -2.423 1.00 0.00 H +HETATM 32 H3 UNL 1 -2.505 0.487 -2.443 1.00 0.00 H +HETATM 33 H4 UNL 1 -4.234 0.747 0.069 1.00 0.00 H +HETATM 34 H5 UNL 1 -3.652 -1.786 -1.549 1.00 0.00 H +HETATM 35 H6 UNL 1 -4.559 -1.707 -0.045 1.00 0.00 H +HETATM 36 H7 UNL 1 -6.230 -0.177 -1.188 1.00 0.00 H +HETATM 37 H8 UNL 1 -5.421 -0.548 -2.721 1.00 0.00 H +HETATM 38 H9 UNL 1 -1.663 -0.871 -0.340 1.00 0.00 H +HETATM 39 H10 UNL 1 -2.986 -1.969 1.369 1.00 0.00 H +HETATM 40 H11 UNL 1 -3.439 -0.430 2.111 1.00 0.00 H +HETATM 41 H12 UNL 1 -0.802 -1.873 2.098 1.00 0.00 H +HETATM 42 H13 UNL 1 -1.580 -1.039 3.437 1.00 0.00 H +HETATM 43 H14 UNL 1 -0.666 0.973 2.902 1.00 0.00 H +HETATM 44 H15 UNL 1 -0.895 1.796 -1.150 1.00 0.00 H +HETATM 45 H16 UNL 1 1.558 1.081 -1.097 1.00 0.00 H +HETATM 46 H17 UNL 1 0.325 -0.085 -1.502 1.00 0.00 H +HETATM 47 H18 UNL 1 0.641 -1.398 0.220 1.00 0.00 H +HETATM 48 H19 UNL 1 1.110 -0.877 2.503 1.00 0.00 H +HETATM 49 H20 UNL 1 1.620 1.326 3.355 1.00 0.00 H +HETATM 50 H21 UNL 1 1.771 1.987 1.746 1.00 0.00 H +HETATM 51 H22 UNL 1 3.443 -0.212 3.000 1.00 0.00 H +HETATM 52 H23 UNL 1 3.969 1.404 2.597 1.00 0.00 H +HETATM 53 H24 UNL 1 4.699 -0.446 1.061 1.00 0.00 H +HETATM 54 H25 UNL 1 3.057 -2.287 -1.481 1.00 0.00 H +HETATM 55 H26 UNL 1 2.403 -0.760 -1.957 1.00 0.00 H +HETATM 56 H27 UNL 1 4.688 -0.947 -2.702 1.00 0.00 H +HETATM 57 H28 UNL 1 5.263 -1.259 -1.068 1.00 0.00 H +HETATM 58 H29 UNL 1 5.706 1.066 -1.497 1.00 0.00 H +HETATM 59 H30 UNL 1 4.904 1.846 0.433 1.00 0.00 H +HETATM 60 H31 UNL 1 3.277 1.942 -0.160 1.00 0.00 H +HETATM 61 H32 UNL 1 4.270 1.189 -3.285 1.00 0.00 H +HETATM 62 H33 UNL 1 2.766 -2.210 2.053 1.00 0.00 H +HETATM 63 H34 UNL 1 3.948 -2.678 0.837 1.00 0.00 H +HETATM 64 H35 UNL 1 2.239 -3.047 0.593 1.00 0.00 H +HETATM 65 H36 UNL 1 0.812 3.035 -0.517 1.00 0.00 H +HETATM 66 H37 UNL 1 -2.726 2.670 0.562 1.00 0.00 H +HETATM 67 H38 UNL 1 -2.967 1.790 2.074 1.00 0.00 H +HETATM 68 H39 UNL 1 -1.592 2.867 1.894 1.00 0.00 H +CONECT 1 2 30 31 32 +CONECT 2 3 8 33 +CONECT 3 4 34 35 +CONECT 4 5 36 37 +CONECT 5 6 6 7 +CONECT 8 9 12 38 +CONECT 9 10 39 40 +CONECT 10 11 41 42 +CONECT 11 12 16 43 +CONECT 12 13 28 +CONECT 13 14 27 44 +CONECT 14 15 45 46 +CONECT 15 16 20 47 +CONECT 16 17 48 +CONECT 17 18 49 50 +CONECT 18 19 51 52 +CONECT 19 20 24 53 +CONECT 20 21 26 +CONECT 21 22 54 55 +CONECT 22 23 56 57 +CONECT 23 24 25 58 +CONECT 24 59 60 +CONECT 25 61 +CONECT 26 62 63 64 +CONECT 27 65 +CONECT 28 66 67 68 +END diff --git a/structures_3d/FHHPUSMSKHSNKW-SMOYURAASA-M.sdf b/structures_3d/FHHPUSMSKHSNKW-SMOYURAASA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..64d681991723f7a8b07546389fcdc76b17582368 --- /dev/null +++ b/structures_3d/FHHPUSMSKHSNKW-SMOYURAASA-M.sdf @@ -0,0 +1,144 @@ + + RDKit 3D + + 68 70 0 0 0 0 0 0 0 0999 V2000 + -3.2527 0.9826 -1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5569 0.1562 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3141 -1.1450 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6231 -0.9249 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4741 -2.1880 -1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8967 -3.2907 -1.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6680 -1.9622 -2.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2749 -0.1938 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6461 -0.9462 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3684 -0.9734 2.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5900 0.3158 2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3515 0.9629 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3623 1.4965 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7295 0.5109 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2361 -0.4887 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9098 -0.0321 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8629 1.0654 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3105 0.5921 2.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7517 0.0841 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7490 -0.9322 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1154 -1.2127 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5073 -0.7146 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6487 0.7895 -1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1166 1.2517 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9557 1.5139 -2.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9321 -2.2902 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2528 2.7064 0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2095 2.1337 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 + -2.8968 1.9829 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1454 1.1521 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5052 0.4871 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2344 0.7466 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6519 -1.7860 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5592 -1.7073 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2300 -0.1772 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4209 -0.5478 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6626 -0.8706 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9862 -1.9686 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4387 -0.4297 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8020 -1.8731 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5800 -1.0388 3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6657 0.9727 2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8949 1.7959 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5581 1.0806 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3245 -0.0852 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6412 -1.3979 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1095 -0.8766 2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6200 1.3257 3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7709 1.9871 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4430 -0.2121 2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9686 1.4040 2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6993 -0.4464 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0573 -2.2871 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4030 -0.7603 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6882 -0.9471 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2628 -1.2595 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7061 1.0656 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9044 1.8459 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2768 1.9423 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2702 1.1889 -3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7656 -2.2098 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9481 -2.6777 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2389 -3.0475 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8119 3.0353 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7257 2.6699 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9672 1.7896 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5916 2.8674 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 2 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 23 25 1 0 + 20 26 1 0 + 13 27 1 0 + 12 28 1 0 + 12 8 1 0 + 16 11 1 0 + 20 15 1 0 + 24 19 1 0 + 1 30 1 0 + 1 31 1 0 + 1 32 1 0 + 2 33 1 0 + 3 34 1 0 + 3 35 1 0 + 4 36 1 0 + 4 37 1 0 + 8 38 1 0 + 9 39 1 0 + 9 40 1 0 + 10 41 1 0 + 10 42 1 0 + 11 43 1 0 + 13 44 1 0 + 14 45 1 0 + 14 46 1 0 + 15 47 1 0 + 16 48 1 0 + 17 49 1 0 + 17 50 1 0 + 18 51 1 0 + 18 52 1 0 + 19 53 1 0 + 21 54 1 0 + 21 55 1 0 + 22 56 1 0 + 22 57 1 0 + 23 58 1 0 + 24 59 1 0 + 24 60 1 0 + 25 61 1 0 + 26 62 1 0 + 26 63 1 0 + 26 64 1 0 + 27 65 1 0 + 28 66 1 0 + 28 67 1 0 + 28 68 1 0 +M CHG 2 7 -1 29 1 +M END diff --git a/structures_3d/FHHPUSMSKHSNKW-SMOYURAASA-M.xyz b/structures_3d/FHHPUSMSKHSNKW-SMOYURAASA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b3b26b866242457b06e7598e319ccc6740b584a5 --- /dev/null +++ b/structures_3d/FHHPUSMSKHSNKW-SMOYURAASA-M.xyz @@ -0,0 +1,70 @@ +68 + +C -3.252729 0.982559 -1.813957 +C -3.556887 0.156189 -0.561186 +C -4.314117 -1.145029 -0.952557 +C -5.623137 -0.924909 -1.713393 +C -6.474088 -2.188036 -1.892801 +O -5.896682 -3.290748 -1.689629 +O -7.668030 -1.962239 -2.243224 +C -2.274883 -0.193832 0.271567 +C -2.646079 -0.946222 1.558414 +C -1.368404 -0.973418 2.365243 +C -0.589974 0.315813 2.025209 +C -1.351469 0.962877 0.812099 +C -0.362337 1.496521 -0.247039 +C 0.729474 0.510919 -0.673868 +C 1.236140 -0.488723 0.392954 +C 0.909810 -0.032121 1.829250 +C 1.862890 1.065433 2.317567 +C 3.310502 0.592108 2.265055 +C 3.751704 0.084132 0.881606 +C 2.749023 -0.932191 0.231036 +C 3.115368 -1.212743 -1.264284 +C 4.507331 -0.714620 -1.646155 +C 4.648748 0.789492 -1.407649 +C 4.116637 1.251676 -0.047685 +O 3.955699 1.513889 -2.423692 +C 2.932113 -2.290186 0.976162 +O 0.252751 2.706353 0.208620 +C -2.209454 2.133743 1.362432 +Na 0.000000 0.000000 0.000000 +H -2.896815 1.982939 -1.558753 +H -4.145381 1.152073 -2.422517 +H -2.505232 0.487115 -2.442550 +H -4.234357 0.746614 0.069034 +H -3.651891 -1.786037 -1.548913 +H -4.559188 -1.707260 -0.045190 +H -6.230016 -0.177173 -1.188104 +H -5.420858 -0.547759 -2.721447 +H -1.662588 -0.870598 -0.340334 +H -2.986218 -1.968604 1.368927 +H -3.438711 -0.429664 2.110535 +H -0.802043 -1.873130 2.098210 +H -1.580046 -1.038753 3.437300 +H -0.665741 0.972675 2.902000 +H -0.894852 1.795913 -1.149988 +H 1.558111 1.080558 -1.096714 +H 0.324530 -0.085216 -1.502305 +H 0.641233 -1.397859 0.219529 +H 1.109528 -0.876594 2.503175 +H 1.620023 1.325702 3.355365 +H 1.770905 1.987054 1.745679 +H 3.442979 -0.212102 2.999943 +H 3.968594 1.403955 2.597323 +H 4.699323 -0.446400 1.061384 +H 3.057330 -2.287089 -1.480926 +H 2.402952 -0.760293 -1.957366 +H 4.688195 -0.947116 -2.702451 +H 5.262835 -1.259465 -1.067996 +H 5.706136 1.065559 -1.496957 +H 4.904391 1.845858 0.433485 +H 3.276800 1.942296 -0.160113 +H 4.270153 1.188880 -3.284933 +H 2.765645 -2.209803 2.053347 +H 3.948077 -2.677657 0.836727 +H 2.238852 -3.047493 0.592627 +H 0.811927 3.035332 -0.517201 +H -2.725719 2.669892 0.561635 +H -2.967212 1.789588 2.074082 +H -1.591566 2.867375 1.894061 diff --git a/structures_3d/FHNAOMHXIHALKK-UHFFFAOYSA-M.pdb b/structures_3d/FHNAOMHXIHALKK-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..84d062680faad343ea04e1343d33b84a2ed9253d --- /dev/null +++ b/structures_3d/FHNAOMHXIHALKK-UHFFFAOYSA-M.pdb @@ -0,0 +1,92 @@ +HETATM 1 C1 UNL 1 6.834 0.881 1.899 1.00 0.00 C +HETATM 2 C2 UNL 1 6.063 0.046 0.860 1.00 0.00 C +HETATM 3 C3 UNL 1 6.117 0.734 -0.510 1.00 0.00 C +HETATM 4 O1 UNL 1 4.947 0.288 -1.219 1.00 0.00 O +HETATM 5 C4 UNL 1 6.728 -1.343 0.767 1.00 0.00 C +HETATM 6 N1 UNL 1 4.623 -0.211 1.053 1.00 0.00 N +HETATM 7 C5 UNL 1 3.937 0.176 -0.188 1.00 0.00 C +HETATM 8 C6 UNL 1 3.038 -1.002 -0.598 1.00 0.00 C +HETATM 9 C7 UNL 1 1.682 -0.831 0.042 1.00 0.00 C +HETATM 10 C8 UNL 1 3.162 1.524 -0.190 1.00 0.00 C +HETATM 11 C9 UNL 1 1.971 1.421 -1.114 1.00 0.00 C +HETATM 12 N2 UNL 1 0.968 0.395 -0.588 1.00 0.00 N1+ +HETATM 13 C10 UNL 1 0.021 -0.054 -1.723 1.00 0.00 C +HETATM 14 C11 UNL 1 -1.347 -0.076 -1.139 1.00 0.00 C +HETATM 15 C12 UNL 1 -2.509 -0.564 -1.718 1.00 0.00 C +HETATM 16 C13 UNL 1 -3.684 -0.412 -0.994 1.00 0.00 C +HETATM 17 C14 UNL 1 -3.691 0.205 0.274 1.00 0.00 C +HETATM 18 C15 UNL 1 -5.115 0.232 0.819 1.00 0.00 C +HETATM 19 C16 UNL 1 -5.201 -0.758 2.002 1.00 0.00 C +HETATM 20 C17 UNL 1 -5.487 1.645 1.301 1.00 0.00 C +HETATM 21 N3 UNL 1 -5.931 -0.078 -0.387 1.00 0.00 N +HETATM 22 C18 UNL 1 -5.102 -0.828 -1.368 1.00 0.00 C +HETATM 23 C19 UNL 1 -5.461 -0.331 -2.780 1.00 0.00 C +HETATM 24 C20 UNL 1 -5.182 -2.370 -1.326 1.00 0.00 C +HETATM 25 O2 UNL 1 -7.178 -0.711 -0.088 1.00 0.00 O +HETATM 26 C21 UNL 1 -2.522 0.687 0.853 1.00 0.00 C +HETATM 27 C22 UNL 1 -1.353 0.539 0.123 1.00 0.00 C +HETATM 28 C23 UNL 1 0.016 1.014 0.481 1.00 0.00 C +HETATM 29 O3 UNL 1 4.074 0.398 2.217 1.00 0.00 O +HETATM 30 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 31 H1 UNL 1 7.884 0.991 1.603 1.00 0.00 H +HETATM 32 H2 UNL 1 6.420 1.893 1.996 1.00 0.00 H +HETATM 33 H3 UNL 1 6.822 0.409 2.888 1.00 0.00 H +HETATM 34 H4 UNL 1 7.003 0.468 -1.096 1.00 0.00 H +HETATM 35 H5 UNL 1 6.071 1.827 -0.432 1.00 0.00 H +HETATM 36 H6 UNL 1 6.273 -1.963 -0.015 1.00 0.00 H +HETATM 37 H7 UNL 1 6.644 -1.886 1.715 1.00 0.00 H +HETATM 38 H8 UNL 1 7.795 -1.253 0.528 1.00 0.00 H +HETATM 39 H9 UNL 1 2.955 -1.080 -1.690 1.00 0.00 H +HETATM 40 H10 UNL 1 3.481 -1.959 -0.289 1.00 0.00 H +HETATM 41 H11 UNL 1 1.765 -0.678 1.121 1.00 0.00 H +HETATM 42 H12 UNL 1 1.044 -1.708 -0.116 1.00 0.00 H +HETATM 43 H13 UNL 1 2.777 1.818 0.791 1.00 0.00 H +HETATM 44 H14 UNL 1 3.805 2.346 -0.526 1.00 0.00 H +HETATM 45 H15 UNL 1 2.281 1.105 -2.118 1.00 0.00 H +HETATM 46 H16 UNL 1 1.452 2.380 -1.219 1.00 0.00 H +HETATM 47 H17 UNL 1 0.350 -1.028 -2.097 1.00 0.00 H +HETATM 48 H18 UNL 1 0.066 0.695 -2.522 1.00 0.00 H +HETATM 49 H19 UNL 1 -2.516 -1.033 -2.695 1.00 0.00 H +HETATM 50 H20 UNL 1 -6.201 -0.774 2.450 1.00 0.00 H +HETATM 51 H21 UNL 1 -4.946 -1.781 1.705 1.00 0.00 H +HETATM 52 H22 UNL 1 -4.502 -0.478 2.799 1.00 0.00 H +HETATM 53 H23 UNL 1 -5.357 2.392 0.507 1.00 0.00 H +HETATM 54 H24 UNL 1 -6.530 1.691 1.636 1.00 0.00 H +HETATM 55 H25 UNL 1 -4.861 1.961 2.144 1.00 0.00 H +HETATM 56 H26 UNL 1 -4.833 -0.805 -3.544 1.00 0.00 H +HETATM 57 H27 UNL 1 -6.503 -0.558 -3.031 1.00 0.00 H +HETATM 58 H28 UNL 1 -5.321 0.753 -2.875 1.00 0.00 H +HETATM 59 H29 UNL 1 -4.931 -2.773 -0.339 1.00 0.00 H +HETATM 60 H30 UNL 1 -4.477 -2.819 -2.036 1.00 0.00 H +HETATM 61 H31 UNL 1 -6.179 -2.734 -1.598 1.00 0.00 H +HETATM 62 H32 UNL 1 -2.539 1.163 1.827 1.00 0.00 H +HETATM 63 H33 UNL 1 0.325 0.700 1.482 1.00 0.00 H +HETATM 64 H34 UNL 1 0.067 2.104 0.396 1.00 0.00 H +CONECT 1 2 31 32 33 +CONECT 2 3 5 6 +CONECT 3 4 34 35 +CONECT 4 7 +CONECT 5 36 37 38 +CONECT 6 7 29 +CONECT 7 8 10 +CONECT 8 9 39 40 +CONECT 9 12 41 42 +CONECT 10 11 43 44 +CONECT 11 12 45 46 +CONECT 12 13 28 +CONECT 13 14 47 48 +CONECT 14 15 27 27 +CONECT 15 16 16 49 +CONECT 16 17 22 +CONECT 17 18 26 26 +CONECT 18 19 20 21 +CONECT 19 50 51 52 +CONECT 20 53 54 55 +CONECT 21 22 25 +CONECT 22 23 24 +CONECT 23 56 57 58 +CONECT 24 59 60 61 +CONECT 26 27 62 +CONECT 27 28 +CONECT 28 63 64 +END diff --git a/structures_3d/FHNAOMHXIHALKK-UHFFFAOYSA-M.sdf b/structures_3d/FHNAOMHXIHALKK-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d7f65f7dc40f07e548d1fd74603c259dfc16986b --- /dev/null +++ b/structures_3d/FHNAOMHXIHALKK-UHFFFAOYSA-M.sdf @@ -0,0 +1,138 @@ + + RDKit 3D + + 64 67 0 0 0 0 0 0 0 0999 V2000 + 6.8337 0.8814 1.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0626 0.0465 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1174 0.7342 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9474 0.2881 -1.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7284 -1.3428 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6225 -0.2105 1.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9365 0.1755 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0380 -1.0023 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6819 -0.8313 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1620 1.5241 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9711 1.4207 -1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9679 0.3954 -0.5884 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0208 -0.0542 -1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3474 -0.0758 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5086 -0.5639 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6845 -0.4115 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6914 0.2046 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1152 0.2316 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2014 -0.7584 2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4869 1.6454 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9308 -0.0778 -0.3868 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1023 -0.8280 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4607 -0.3312 -2.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1822 -2.3702 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1780 -0.7113 -0.0878 O 0 0 0 0 0 1 0 0 0 0 0 0 + -2.5223 0.6866 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3526 0.5389 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0163 1.0142 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0744 0.3976 2.2168 O 0 0 0 0 0 1 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8843 0.9910 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4204 1.8926 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8218 0.4094 2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0031 0.4677 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0715 1.8270 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2727 -1.9632 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6444 -1.8863 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7949 -1.2532 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9546 -1.0795 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4805 -1.9588 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7651 -0.6778 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0439 -1.7077 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7766 1.8179 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8052 2.3455 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2813 1.1054 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4517 2.3798 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3497 -1.0282 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0665 0.6948 -2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5158 -1.0329 -2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2014 -0.7742 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9458 -1.7813 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5018 -0.4782 2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3565 2.3916 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5297 1.6912 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8605 1.9611 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8334 -0.8050 -3.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5034 -0.5580 -3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3214 0.7528 -2.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9309 -2.7730 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4773 -2.8186 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1794 -2.7345 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5387 1.1627 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3246 0.7000 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0668 2.1043 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 1 0 + 18 21 1 0 + 21 22 1 0 + 22 23 1 0 + 22 24 1 0 + 21 25 1 0 + 17 26 2 0 + 26 27 1 0 + 27 28 1 0 + 6 29 1 0 + 7 4 1 0 + 12 9 1 0 + 28 12 1 0 + 27 14 2 0 + 22 16 1 0 + 1 31 1 0 + 1 32 1 0 + 1 33 1 0 + 3 34 1 0 + 3 35 1 0 + 5 36 1 0 + 5 37 1 0 + 5 38 1 0 + 8 39 1 0 + 8 40 1 0 + 9 41 1 0 + 9 42 1 0 + 10 43 1 0 + 10 44 1 0 + 11 45 1 0 + 11 46 1 0 + 13 47 1 0 + 13 48 1 0 + 15 49 1 0 + 19 50 1 0 + 19 51 1 0 + 19 52 1 0 + 20 53 1 0 + 20 54 1 0 + 20 55 1 0 + 23 56 1 0 + 23 57 1 0 + 23 58 1 0 + 24 59 1 0 + 24 60 1 0 + 24 61 1 0 + 26 62 1 0 + 28 63 1 0 + 28 64 1 0 +M CHG 2 12 1 30 -1 +M RAD 2 25 2 29 2 +M END diff --git a/structures_3d/FHNAOMHXIHALKK-UHFFFAOYSA-M.xyz b/structures_3d/FHNAOMHXIHALKK-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..64daa2e6811be89352a1a4bbf9a60215890cf270 --- /dev/null +++ b/structures_3d/FHNAOMHXIHALKK-UHFFFAOYSA-M.xyz @@ -0,0 +1,66 @@ +64 + +C 6.833721 0.881407 1.898743 +C 6.062608 0.046487 0.859513 +C 6.117382 0.734156 -0.510200 +O 4.947446 0.288133 -1.218626 +C 6.728374 -1.342813 0.766645 +N 4.622535 -0.210519 1.053010 +C 3.936548 0.175529 -0.187608 +C 3.037967 -1.002277 -0.598069 +C 1.681930 -0.831343 0.041913 +C 3.161953 1.524090 -0.190123 +C 1.971110 1.420706 -1.113858 +N 0.967874 0.395448 -0.588430 +C 0.020779 -0.054229 -1.723320 +C -1.347448 -0.075836 -1.138699 +C -2.508615 -0.563912 -1.718022 +C -3.684471 -0.411535 -0.993653 +C -3.691369 0.204638 0.274216 +C -5.115165 0.231586 0.819143 +C -5.201374 -0.758429 2.001662 +C -5.486858 1.645403 1.301178 +N -5.930774 -0.077776 -0.386771 +C -5.102342 -0.828040 -1.367502 +C -5.460747 -0.331237 -2.780468 +C -5.182232 -2.370154 -1.325622 +O -7.177968 -0.711331 -0.087803 +C -2.522345 0.686633 0.853047 +C -1.352631 0.538912 0.123165 +C 0.016289 1.014231 0.481331 +O 4.074412 0.397620 2.216760 +Br 0.000000 0.000000 0.000000 +H 7.884262 0.990988 1.602991 +H 6.420365 1.892599 1.995837 +H 6.821844 0.409395 2.888391 +H 7.003134 0.467734 -1.095877 +H 6.071452 1.827025 -0.431700 +H 6.272723 -1.963170 -0.015426 +H 6.644411 -1.886317 1.715150 +H 7.794857 -1.253194 0.527852 +H 2.954627 -1.079531 -1.690322 +H 3.480535 -1.958770 -0.289345 +H 1.765062 -0.677823 1.121102 +H 1.043923 -1.707720 -0.116071 +H 2.776590 1.817864 0.790968 +H 3.805222 2.345549 -0.526489 +H 2.281289 1.105380 -2.117894 +H 1.451726 2.379801 -1.219099 +H 0.349673 -1.028180 -2.097469 +H 0.066498 0.694822 -2.521698 +H -2.515846 -1.032885 -2.694858 +H -6.201413 -0.774215 2.449683 +H -4.945755 -1.781316 1.705381 +H -4.501807 -0.478175 2.798968 +H -5.356512 2.391596 0.506905 +H -6.529731 1.691153 1.635924 +H -4.860514 1.961089 2.144148 +H -4.833420 -0.804985 -3.544416 +H -6.503435 -0.557980 -3.030854 +H -5.321409 0.752809 -2.875177 +H -4.930938 -2.773032 -0.338789 +H -4.477331 -2.818558 -2.036268 +H -6.179377 -2.734498 -1.597778 +H -2.538746 1.162728 1.826967 +H 0.324605 0.699977 1.481574 +H 0.066846 2.104291 0.395554 diff --git a/structures_3d/FHNFHKCVQCLJFQ-UHFFFAOYSA-N.pdb b/structures_3d/FHNFHKCVQCLJFQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..57d7ec0113f3e35d906b70339e500a140eb7bd19 --- /dev/null +++ b/structures_3d/FHNFHKCVQCLJFQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 XE1 UNL 1 0.000 0.000 0.000 1.00 0.00 XE +END diff --git a/structures_3d/FHNFHKCVQCLJFQ-UHFFFAOYSA-N.sdf b/structures_3d/FHNFHKCVQCLJFQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cee507dab40fa003f6bd371f86e1baff87c77058 --- /dev/null +++ b/structures_3d/FHNFHKCVQCLJFQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,6 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Xe 0 0 0 0 0 15 0 0 0 0 0 0 +M END diff --git a/structures_3d/FHNFHKCVQCLJFQ-UHFFFAOYSA-N.xyz b/structures_3d/FHNFHKCVQCLJFQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1c93266a0dba15f7bfda124203d7d65450408e73 --- /dev/null +++ b/structures_3d/FHNFHKCVQCLJFQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Xe 0.000000 0.000000 0.000000 diff --git a/structures_3d/FHOAKXBXYSJBGX-RXMQYKEDSA-N.pdb b/structures_3d/FHOAKXBXYSJBGX-RXMQYKEDSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0dcea9edd70f5842b32e68daa19f6e7ebcfa951a --- /dev/null +++ b/structures_3d/FHOAKXBXYSJBGX-RXMQYKEDSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 -2.051 -0.651 -1.990 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.151 0.096 -0.656 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.033 1.338 -0.853 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.769 -0.775 0.443 1.00 0.00 C +HETATM 5 O1 UNL 1 -0.861 0.621 -0.249 1.00 0.00 O +HETATM 6 C5 UNL 1 0.170 -0.209 0.014 1.00 0.00 C +HETATM 7 O2 UNL 1 0.162 -1.428 -0.051 1.00 0.00 O +HETATM 8 N1 UNL 1 1.249 0.526 0.378 1.00 0.00 N +HETATM 9 C6 UNL 1 2.590 -0.028 0.577 1.00 0.00 C +HETATM 10 C7 UNL 1 2.658 -1.001 1.763 1.00 0.00 C +HETATM 11 O3 UNL 1 2.252 -2.319 1.391 1.00 0.00 O +HETATM 12 C8 UNL 1 3.596 1.104 0.787 1.00 0.00 C +HETATM 13 O4 UNL 1 4.788 0.988 1.023 1.00 0.00 O +HETATM 14 O5 UNL 1 3.057 2.341 0.663 1.00 0.00 O +HETATM 15 H1 UNL 1 -1.488 -1.584 -1.895 1.00 0.00 H +HETATM 16 H2 UNL 1 -3.043 -0.906 -2.379 1.00 0.00 H +HETATM 17 H3 UNL 1 -1.529 -0.044 -2.738 1.00 0.00 H +HETATM 18 H4 UNL 1 -4.048 1.071 -1.166 1.00 0.00 H +HETATM 19 H5 UNL 1 -2.603 2.006 -1.608 1.00 0.00 H +HETATM 20 H6 UNL 1 -3.099 1.921 0.073 1.00 0.00 H +HETATM 21 H7 UNL 1 -2.752 -0.254 1.408 1.00 0.00 H +HETATM 22 H8 UNL 1 -3.806 -1.037 0.208 1.00 0.00 H +HETATM 23 H9 UNL 1 -2.219 -1.710 0.582 1.00 0.00 H +HETATM 24 H10 UNL 1 1.159 1.533 0.305 1.00 0.00 H +HETATM 25 H11 UNL 1 2.856 -0.538 -0.357 1.00 0.00 H +HETATM 26 H12 UNL 1 3.678 -1.092 2.148 1.00 0.00 H +HETATM 27 H13 UNL 1 2.022 -0.667 2.591 1.00 0.00 H +HETATM 28 H14 UNL 1 1.395 -2.243 0.916 1.00 0.00 H +HETATM 29 H15 UNL 1 3.820 2.942 0.805 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 4 5 +CONECT 3 18 19 20 +CONECT 4 21 22 23 +CONECT 5 6 +CONECT 6 7 7 8 +CONECT 8 9 24 +CONECT 9 10 12 25 +CONECT 10 11 26 27 +CONECT 11 28 +CONECT 12 13 13 14 +CONECT 14 29 +END diff --git a/structures_3d/FHOAKXBXYSJBGX-RXMQYKEDSA-N.sdf b/structures_3d/FHOAKXBXYSJBGX-RXMQYKEDSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..811f2dc4910dc47e997be191a3f777fd536d170d --- /dev/null +++ b/structures_3d/FHOAKXBXYSJBGX-RXMQYKEDSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + -2.0513 -0.6512 -1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1508 0.0962 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0334 1.3380 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7691 -0.7746 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8607 0.6215 -0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1699 -0.2090 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1616 -1.4280 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2488 0.5255 0.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5903 -0.0283 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6578 -1.0006 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2518 -2.3192 1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5965 1.1035 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7879 0.9879 1.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0569 2.3405 0.6632 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4878 -1.5843 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0431 -0.9058 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5291 -0.0437 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0483 1.0708 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6029 2.0060 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0989 1.9207 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7517 -0.2539 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8061 -1.0371 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2185 -1.7099 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1587 1.5330 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8557 -0.5384 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6785 -1.0917 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0219 -0.6675 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3954 -2.2426 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8202 2.9421 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 9 12 1 0 + 12 13 2 0 + 12 14 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 3 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 4 22 1 0 + 4 23 1 0 + 8 24 1 0 + 9 25 1 0 + 10 26 1 0 + 10 27 1 0 + 11 28 1 0 + 14 29 1 0 +M END diff --git a/structures_3d/FHOAKXBXYSJBGX-RXMQYKEDSA-N.xyz b/structures_3d/FHOAKXBXYSJBGX-RXMQYKEDSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c86e4d34569a16868036527427ca4308079a6b34 --- /dev/null +++ b/structures_3d/FHOAKXBXYSJBGX-RXMQYKEDSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C -2.051306 -0.651167 -1.990377 +C -2.150839 0.096178 -0.655945 +C -3.033450 1.338026 -0.853256 +C -2.769091 -0.774616 0.443487 +O -0.860711 0.621452 -0.248724 +C 0.169911 -0.208995 0.013866 +O 0.161551 -1.427978 -0.050595 +N 1.248786 0.525524 0.377838 +C 2.590289 -0.028316 0.576616 +C 2.657791 -1.000593 1.762872 +O 2.251785 -2.319226 1.391235 +C 3.596468 1.103545 0.786576 +O 4.787943 0.987883 1.023410 +O 3.056888 2.340529 0.663229 +H -1.487837 -1.584271 -1.895390 +H -3.043114 -0.905824 -2.379318 +H -1.529074 -0.043717 -2.738097 +H -4.048275 1.070756 -1.166127 +H -2.602947 2.006029 -1.608466 +H -3.098902 1.920719 0.073074 +H -2.751720 -0.253947 1.407547 +H -3.806102 -1.037085 0.207852 +H -2.218512 -1.709920 0.582378 +H 1.158728 1.533050 0.304758 +H 2.855725 -0.538378 -0.356964 +H 3.678476 -1.091702 2.147656 +H 2.021916 -0.667450 2.590517 +H 1.395433 -2.242638 0.915574 +H 3.820189 2.942132 0.804875 diff --git a/structures_3d/FHOAKXBXYSJBGX-YFKPBYRVSA-N.pdb b/structures_3d/FHOAKXBXYSJBGX-YFKPBYRVSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0dcea9edd70f5842b32e68daa19f6e7ebcfa951a --- /dev/null +++ b/structures_3d/FHOAKXBXYSJBGX-YFKPBYRVSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 -2.051 -0.651 -1.990 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.151 0.096 -0.656 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.033 1.338 -0.853 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.769 -0.775 0.443 1.00 0.00 C +HETATM 5 O1 UNL 1 -0.861 0.621 -0.249 1.00 0.00 O +HETATM 6 C5 UNL 1 0.170 -0.209 0.014 1.00 0.00 C +HETATM 7 O2 UNL 1 0.162 -1.428 -0.051 1.00 0.00 O +HETATM 8 N1 UNL 1 1.249 0.526 0.378 1.00 0.00 N +HETATM 9 C6 UNL 1 2.590 -0.028 0.577 1.00 0.00 C +HETATM 10 C7 UNL 1 2.658 -1.001 1.763 1.00 0.00 C +HETATM 11 O3 UNL 1 2.252 -2.319 1.391 1.00 0.00 O +HETATM 12 C8 UNL 1 3.596 1.104 0.787 1.00 0.00 C +HETATM 13 O4 UNL 1 4.788 0.988 1.023 1.00 0.00 O +HETATM 14 O5 UNL 1 3.057 2.341 0.663 1.00 0.00 O +HETATM 15 H1 UNL 1 -1.488 -1.584 -1.895 1.00 0.00 H +HETATM 16 H2 UNL 1 -3.043 -0.906 -2.379 1.00 0.00 H +HETATM 17 H3 UNL 1 -1.529 -0.044 -2.738 1.00 0.00 H +HETATM 18 H4 UNL 1 -4.048 1.071 -1.166 1.00 0.00 H +HETATM 19 H5 UNL 1 -2.603 2.006 -1.608 1.00 0.00 H +HETATM 20 H6 UNL 1 -3.099 1.921 0.073 1.00 0.00 H +HETATM 21 H7 UNL 1 -2.752 -0.254 1.408 1.00 0.00 H +HETATM 22 H8 UNL 1 -3.806 -1.037 0.208 1.00 0.00 H +HETATM 23 H9 UNL 1 -2.219 -1.710 0.582 1.00 0.00 H +HETATM 24 H10 UNL 1 1.159 1.533 0.305 1.00 0.00 H +HETATM 25 H11 UNL 1 2.856 -0.538 -0.357 1.00 0.00 H +HETATM 26 H12 UNL 1 3.678 -1.092 2.148 1.00 0.00 H +HETATM 27 H13 UNL 1 2.022 -0.667 2.591 1.00 0.00 H +HETATM 28 H14 UNL 1 1.395 -2.243 0.916 1.00 0.00 H +HETATM 29 H15 UNL 1 3.820 2.942 0.805 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 4 5 +CONECT 3 18 19 20 +CONECT 4 21 22 23 +CONECT 5 6 +CONECT 6 7 7 8 +CONECT 8 9 24 +CONECT 9 10 12 25 +CONECT 10 11 26 27 +CONECT 11 28 +CONECT 12 13 13 14 +CONECT 14 29 +END diff --git a/structures_3d/FHOAKXBXYSJBGX-YFKPBYRVSA-N.sdf b/structures_3d/FHOAKXBXYSJBGX-YFKPBYRVSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..811f2dc4910dc47e997be191a3f777fd536d170d --- /dev/null +++ b/structures_3d/FHOAKXBXYSJBGX-YFKPBYRVSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + -2.0513 -0.6512 -1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1508 0.0962 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0334 1.3380 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7691 -0.7746 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8607 0.6215 -0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1699 -0.2090 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1616 -1.4280 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2488 0.5255 0.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5903 -0.0283 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6578 -1.0006 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2518 -2.3192 1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5965 1.1035 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7879 0.9879 1.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0569 2.3405 0.6632 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4878 -1.5843 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0431 -0.9058 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5291 -0.0437 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0483 1.0708 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6029 2.0060 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0989 1.9207 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7517 -0.2539 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8061 -1.0371 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2185 -1.7099 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1587 1.5330 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8557 -0.5384 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6785 -1.0917 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0219 -0.6675 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3954 -2.2426 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8202 2.9421 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 9 12 1 0 + 12 13 2 0 + 12 14 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 3 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 4 22 1 0 + 4 23 1 0 + 8 24 1 0 + 9 25 1 0 + 10 26 1 0 + 10 27 1 0 + 11 28 1 0 + 14 29 1 0 +M END diff --git a/structures_3d/FHOAKXBXYSJBGX-YFKPBYRVSA-N.xyz b/structures_3d/FHOAKXBXYSJBGX-YFKPBYRVSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c86e4d34569a16868036527427ca4308079a6b34 --- /dev/null +++ b/structures_3d/FHOAKXBXYSJBGX-YFKPBYRVSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C -2.051306 -0.651167 -1.990377 +C -2.150839 0.096178 -0.655945 +C -3.033450 1.338026 -0.853256 +C -2.769091 -0.774616 0.443487 +O -0.860711 0.621452 -0.248724 +C 0.169911 -0.208995 0.013866 +O 0.161551 -1.427978 -0.050595 +N 1.248786 0.525524 0.377838 +C 2.590289 -0.028316 0.576616 +C 2.657791 -1.000593 1.762872 +O 2.251785 -2.319226 1.391235 +C 3.596468 1.103545 0.786576 +O 4.787943 0.987883 1.023410 +O 3.056888 2.340529 0.663229 +H -1.487837 -1.584271 -1.895390 +H -3.043114 -0.905824 -2.379318 +H -1.529074 -0.043717 -2.738097 +H -4.048275 1.070756 -1.166127 +H -2.602947 2.006029 -1.608466 +H -3.098902 1.920719 0.073074 +H -2.751720 -0.253947 1.407547 +H -3.806102 -1.037085 0.207852 +H -2.218512 -1.709920 0.582378 +H 1.158728 1.533050 0.304758 +H 2.855725 -0.538378 -0.356964 +H 3.678476 -1.091702 2.147656 +H 2.021916 -0.667450 2.590517 +H 1.395433 -2.242638 0.915574 +H 3.820189 2.942132 0.804875 diff --git a/structures_3d/FHQWMALYJBMVMD-STQMWFEESA-N.pdb b/structures_3d/FHQWMALYJBMVMD-STQMWFEESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..39ff7872950151a6a2b068f356168a0d4adb369a --- /dev/null +++ b/structures_3d/FHQWMALYJBMVMD-STQMWFEESA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 -4.134 0.314 -0.980 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.346 0.257 0.336 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.041 1.132 1.389 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.877 0.674 0.096 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.974 0.481 1.332 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.538 1.828 1.943 1.00 0.00 C +HETATM 7 O1 UNL 1 -1.229 2.839 1.949 1.00 0.00 O +HETATM 8 N1 UNL 1 0.659 1.810 2.611 1.00 0.00 N +HETATM 9 N2 UNL 1 0.213 -0.321 1.014 1.00 0.00 N +HETATM 10 C7 UNL 1 0.130 -1.684 0.821 1.00 0.00 C +HETATM 11 O2 UNL 1 -0.914 -2.318 0.993 1.00 0.00 O +HETATM 12 C8 UNL 1 1.453 -2.378 0.420 1.00 0.00 C +HETATM 13 C9 UNL 1 1.857 -2.041 -1.029 1.00 0.00 C +HETATM 14 C10 UNL 1 2.504 -0.680 -1.181 1.00 0.00 C +HETATM 15 C11 UNL 1 3.754 -0.416 -0.597 1.00 0.00 C +HETATM 16 C12 UNL 1 4.355 0.833 -0.737 1.00 0.00 C +HETATM 17 C13 UNL 1 3.701 1.835 -1.468 1.00 0.00 C +HETATM 18 C14 UNL 1 2.454 1.584 -2.057 1.00 0.00 C +HETATM 19 C15 UNL 1 1.858 0.334 -1.918 1.00 0.00 C +HETATM 20 N3 UNL 1 1.275 -3.842 0.563 1.00 0.00 N +HETATM 21 H1 UNL 1 -5.171 -0.024 -0.838 1.00 0.00 H +HETATM 22 H2 UNL 1 -4.164 1.337 -1.378 1.00 0.00 H +HETATM 23 H3 UNL 1 -3.673 -0.340 -1.736 1.00 0.00 H +HETATM 24 H4 UNL 1 -3.360 -0.782 0.687 1.00 0.00 H +HETATM 25 H5 UNL 1 -5.083 0.818 1.521 1.00 0.00 H +HETATM 26 H6 UNL 1 -3.547 1.054 2.366 1.00 0.00 H +HETATM 27 H7 UNL 1 -4.047 2.187 1.096 1.00 0.00 H +HETATM 28 H8 UNL 1 -1.487 0.071 -0.740 1.00 0.00 H +HETATM 29 H9 UNL 1 -1.848 1.717 -0.252 1.00 0.00 H +HETATM 30 H10 UNL 1 -1.507 -0.059 2.122 1.00 0.00 H +HETATM 31 H11 UNL 1 0.869 2.631 3.154 1.00 0.00 H +HETATM 32 H12 UNL 1 1.019 0.916 2.940 1.00 0.00 H +HETATM 33 H13 UNL 1 1.034 0.182 0.694 1.00 0.00 H +HETATM 34 H14 UNL 1 2.219 -2.071 1.131 1.00 0.00 H +HETATM 35 H15 UNL 1 2.586 -2.781 -1.408 1.00 0.00 H +HETATM 36 H16 UNL 1 0.981 -2.115 -1.687 1.00 0.00 H +HETATM 37 H17 UNL 1 4.276 -1.192 -0.048 1.00 0.00 H +HETATM 38 H18 UNL 1 5.336 1.020 -0.295 1.00 0.00 H +HETATM 39 H19 UNL 1 4.174 2.813 -1.593 1.00 0.00 H +HETATM 40 H20 UNL 1 1.954 2.360 -2.635 1.00 0.00 H +HETATM 41 H21 UNL 1 0.889 0.151 -2.396 1.00 0.00 H +HETATM 42 H22 UNL 1 0.510 -4.119 -0.054 1.00 0.00 H +HETATM 43 H23 UNL 1 0.883 -4.015 1.492 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 4 24 +CONECT 3 25 26 27 +CONECT 4 5 28 29 +CONECT 5 6 9 30 +CONECT 6 7 7 8 +CONECT 8 31 32 +CONECT 9 10 33 +CONECT 10 11 11 12 +CONECT 12 13 20 34 +CONECT 13 14 35 36 +CONECT 14 15 15 19 +CONECT 15 16 37 +CONECT 16 17 17 38 +CONECT 17 18 39 +CONECT 18 19 19 40 +CONECT 19 41 +CONECT 20 42 43 +END diff --git a/structures_3d/FHQWMALYJBMVMD-STQMWFEESA-N.sdf b/structures_3d/FHQWMALYJBMVMD-STQMWFEESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..689e3e0f45f001a0bd1bc440b50d3b7631166742 --- /dev/null +++ b/structures_3d/FHQWMALYJBMVMD-STQMWFEESA-N.sdf @@ -0,0 +1,91 @@ + + RDKit 3D + + 43 43 0 0 0 0 0 0 0 0999 V2000 + -4.1338 0.3141 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3461 0.2574 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0411 1.1325 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8772 0.6739 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9740 0.4806 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5383 1.8279 1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2288 2.8391 1.9485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6588 1.8096 2.6106 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2128 -0.3205 1.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1303 -1.6843 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9143 -2.3178 0.9928 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4530 -2.3783 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8571 -2.0410 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5039 -0.6796 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7541 -0.4161 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3551 0.8331 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7013 1.8350 -1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4544 1.5844 -2.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8578 0.3336 -1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2752 -3.8425 0.5627 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1708 -0.0238 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1645 1.3373 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6726 -0.3396 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3597 -0.7821 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0835 0.8178 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5473 1.0542 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0474 2.1865 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4869 0.0714 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8484 1.7165 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5070 -0.0592 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8693 2.6312 3.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0185 0.9157 2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0339 0.1820 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2186 -2.0708 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5857 -2.7809 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9811 -2.1153 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2759 -1.1922 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3358 1.0201 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1736 2.8129 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9538 2.3597 -2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8892 0.1513 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5097 -4.1185 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8826 -4.0152 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 12 20 1 0 + 19 14 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 2 24 1 0 + 3 25 1 0 + 3 26 1 0 + 3 27 1 0 + 4 28 1 0 + 4 29 1 0 + 5 30 1 0 + 8 31 1 0 + 8 32 1 0 + 9 33 1 0 + 12 34 1 0 + 13 35 1 0 + 13 36 1 0 + 15 37 1 0 + 16 38 1 0 + 17 39 1 0 + 18 40 1 0 + 19 41 1 0 + 20 42 1 0 + 20 43 1 0 +M END diff --git a/structures_3d/FHQWMALYJBMVMD-STQMWFEESA-N.xyz b/structures_3d/FHQWMALYJBMVMD-STQMWFEESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d4d1917d16de85c27981835f9f78b3c473325e76 --- /dev/null +++ b/structures_3d/FHQWMALYJBMVMD-STQMWFEESA-N.xyz @@ -0,0 +1,45 @@ +43 + +C -4.133751 0.314075 -0.980009 +C -3.346114 0.257395 0.336035 +C -4.041138 1.132486 1.388670 +C -1.877163 0.673857 0.096099 +C -0.974008 0.480564 1.332104 +C -0.538276 1.827869 1.943401 +O -1.228800 2.839104 1.948520 +N 0.658823 1.809633 2.610580 +N 0.212785 -0.320501 1.013684 +C 0.130304 -1.684345 0.820893 +O -0.914317 -2.317821 0.992810 +C 1.452991 -2.378288 0.420140 +C 1.857137 -2.041018 -1.028733 +C 2.503904 -0.679617 -1.180874 +C 3.754103 -0.416085 -0.597257 +C 4.355110 0.833053 -0.737339 +C 3.701316 1.834977 -1.467567 +C 2.454355 1.584353 -2.056909 +C 1.857768 0.333570 -1.918486 +N 1.275234 -3.842490 0.562730 +H -5.170848 -0.023751 -0.837683 +H -4.164491 1.337276 -1.378029 +H -3.672578 -0.339555 -1.735649 +H -3.359708 -0.782108 0.686840 +H -5.083475 0.817825 1.521203 +H -3.547299 1.054215 2.365972 +H -4.047356 2.186535 1.095908 +H -1.486855 0.071421 -0.739650 +H -1.848382 1.716546 -0.251832 +H -1.507037 -0.059177 2.122286 +H 0.869342 2.631191 3.153699 +H 1.018549 0.915737 2.940359 +H 1.033905 0.181985 0.694411 +H 2.218598 -2.070791 1.130692 +H 2.585704 -2.780865 -1.408143 +H 0.981075 -2.115256 -1.686742 +H 4.275899 -1.192195 -0.048011 +H 5.335795 1.020114 -0.295351 +H 4.173620 2.812921 -1.592816 +H 1.953812 2.359665 -2.634537 +H 0.889185 0.151252 -2.395622 +H 0.509671 -4.118540 -0.053672 +H 0.882609 -4.015215 1.492398 diff --git a/structures_3d/FIKAKWIAUPDISJ-UHFFFAOYSA-L.pdb b/structures_3d/FIKAKWIAUPDISJ-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..42f6abfdc5745a1dde269448e072a10da14d348b --- /dev/null +++ b/structures_3d/FIKAKWIAUPDISJ-UHFFFAOYSA-L.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 -5.011 0.030 0.104 1.00 0.00 C +HETATM 2 N1 UNL 1 -3.534 0.016 0.123 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -2.864 0.962 0.816 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.469 0.972 0.836 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.738 0.004 0.137 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.470 -0.955 -0.574 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.866 -0.930 -0.573 1.00 0.00 C +HETATM 8 C7 UNL 1 0.738 -0.005 0.147 1.00 0.00 C +HETATM 9 C8 UNL 1 1.460 -1.155 0.490 1.00 0.00 C +HETATM 10 C9 UNL 1 2.856 -1.143 0.495 1.00 0.00 C +HETATM 11 N2 UNL 1 3.534 -0.024 0.160 1.00 0.00 N1+ +HETATM 12 C10 UNL 1 2.874 1.107 -0.171 1.00 0.00 C +HETATM 13 C11 UNL 1 1.479 1.136 -0.184 1.00 0.00 C +HETATM 14 C12 UNL 1 5.011 -0.031 0.180 1.00 0.00 C +HETATM 15 H1 UNL 1 -5.375 0.441 1.049 1.00 0.00 H +HETATM 16 H2 UNL 1 -5.320 0.653 -0.738 1.00 0.00 H +HETATM 17 H3 UNL 1 -5.376 -0.993 -0.011 1.00 0.00 H +HETATM 18 H4 UNL 1 -3.451 1.705 1.351 1.00 0.00 H +HETATM 19 H5 UNL 1 -0.963 1.742 1.417 1.00 0.00 H +HETATM 20 H6 UNL 1 -0.965 -1.728 -1.153 1.00 0.00 H +HETATM 21 H7 UNL 1 -3.452 -1.658 -1.127 1.00 0.00 H +HETATM 22 H8 UNL 1 0.947 -2.073 0.773 1.00 0.00 H +HETATM 23 H9 UNL 1 3.435 -2.022 0.768 1.00 0.00 H +HETATM 24 H10 UNL 1 3.468 1.982 -0.423 1.00 0.00 H +HETATM 25 H11 UNL 1 0.981 2.063 -0.469 1.00 0.00 H +HETATM 26 H12 UNL 1 5.324 0.258 1.186 1.00 0.00 H +HETATM 27 H13 UNL 1 5.381 0.679 -0.564 1.00 0.00 H +HETATM 28 H14 UNL 1 5.366 -1.034 -0.068 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 3 7 +CONECT 3 4 18 +CONECT 4 5 5 19 +CONECT 5 6 8 +CONECT 6 7 7 20 +CONECT 7 21 +CONECT 8 9 9 13 +CONECT 9 10 22 +CONECT 10 11 11 23 +CONECT 11 12 14 +CONECT 12 13 13 24 +CONECT 13 25 +CONECT 14 26 27 28 +END diff --git a/structures_3d/FIKAKWIAUPDISJ-UHFFFAOYSA-L.sdf b/structures_3d/FIKAKWIAUPDISJ-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7bf7b43925567624bc0e1f9ecb9bfcb01951822b --- /dev/null +++ b/structures_3d/FIKAKWIAUPDISJ-UHFFFAOYSA-L.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + -5.0105 0.0301 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5340 0.0157 0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8644 0.9618 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4688 0.9722 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7384 0.0036 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4700 -0.9552 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8655 -0.9297 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7384 -0.0051 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4601 -1.1549 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8558 -1.1431 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5340 -0.0240 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8742 1.1072 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4788 1.1364 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0105 -0.0306 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3751 0.4411 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3200 0.6530 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3762 -0.9935 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4506 1.7047 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9628 1.7423 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9646 -1.7275 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4525 -1.6583 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9467 -2.0731 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4352 -2.0216 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4679 1.9823 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9807 2.0626 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3242 0.2583 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3810 0.6792 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3661 -1.0341 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 11 14 1 0 + 7 2 1 0 + 13 8 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 3 18 1 0 + 4 19 1 0 + 6 20 1 0 + 7 21 1 0 + 9 22 1 0 + 10 23 1 0 + 12 24 1 0 + 13 25 1 0 + 14 26 1 0 + 14 27 1 0 + 14 28 1 0 +M CHG 2 2 1 11 1 +M END diff --git a/structures_3d/FIKAKWIAUPDISJ-UHFFFAOYSA-L.xyz b/structures_3d/FIKAKWIAUPDISJ-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1eefd40aa33f39c037388cce9a0ed3959e774782 --- /dev/null +++ b/structures_3d/FIKAKWIAUPDISJ-UHFFFAOYSA-L.xyz @@ -0,0 +1,30 @@ +28 + +C -5.010546 0.030079 0.104437 +N -3.534011 0.015746 0.122593 +C -2.864412 0.961835 0.816053 +C -1.468840 0.972176 0.835989 +C -0.738448 0.003608 0.136930 +C -1.470035 -0.955179 -0.574304 +C -2.865539 -0.929691 -0.572815 +C 0.738443 -0.005073 0.146803 +C 1.460092 -1.154858 0.489679 +C 2.855761 -1.143107 0.494718 +N 3.533974 -0.024036 0.160002 +C 2.874174 1.107205 -0.170568 +C 1.478778 1.136424 -0.183619 +C 5.010542 -0.030610 0.179763 +H -5.375092 0.441119 1.049310 +H -5.320002 0.653007 -0.738299 +H -5.376244 -0.993454 -0.010789 +H -3.450568 1.704708 1.351424 +H -0.962827 1.742316 1.417238 +H -0.964621 -1.727528 -1.153176 +H -3.452460 -1.658255 -1.126693 +H 0.946718 -2.073076 0.773201 +H 3.435189 -2.021600 0.767826 +H 3.467876 1.982255 -0.423289 +H 0.980749 2.062607 -0.468534 +H 5.324218 0.258289 1.185816 +H 5.381027 0.679163 -0.564267 +H 5.366106 -1.034070 -0.067841 diff --git a/structures_3d/FILKGCRCWDMBKA-UHFFFAOYSA-N.pdb b/structures_3d/FILKGCRCWDMBKA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dca71937d93f09ffe869b8646c16163eb6f32553 --- /dev/null +++ b/structures_3d/FILKGCRCWDMBKA-UHFFFAOYSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 CL1 UNL 1 -2.140 -2.279 -0.131 1.00 0.00 CL +HETATM 2 C1 UNL 1 -0.935 -1.061 -0.063 1.00 0.00 C +HETATM 3 N1 UNL 1 0.329 -1.517 -0.141 1.00 0.00 N +HETATM 4 C2 UNL 1 1.290 -0.577 -0.089 1.00 0.00 C +HETATM 5 C3 UNL 1 1.057 0.785 0.035 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.264 1.217 0.113 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.286 0.274 0.063 1.00 0.00 C +HETATM 8 CL2 UNL 1 2.891 -1.184 -0.191 1.00 0.00 CL +HETATM 9 H1 UNL 1 1.878 1.492 0.071 1.00 0.00 H +HETATM 10 H2 UNL 1 -0.493 2.274 0.211 1.00 0.00 H +HETATM 11 H3 UNL 1 -2.326 0.576 0.121 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 7 7 +CONECT 3 4 4 +CONECT 4 5 8 +CONECT 5 6 6 9 +CONECT 6 7 10 +CONECT 7 11 +END diff --git a/structures_3d/FILKGCRCWDMBKA-UHFFFAOYSA-N.sdf b/structures_3d/FILKGCRCWDMBKA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f7e824d19b28d8f706060c423753746f94b0105c --- /dev/null +++ b/structures_3d/FILKGCRCWDMBKA-UHFFFAOYSA-N.sdf @@ -0,0 +1,27 @@ + + RDKit 3D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.1403 -2.2794 -0.1312 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9350 -1.0611 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3287 -1.5171 -0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2899 -0.5766 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0567 0.7847 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2637 1.2167 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2863 0.2744 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8907 -1.1837 -0.1908 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8783 1.4916 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4929 2.2744 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3263 0.5759 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 4 8 1 0 + 7 2 2 0 + 5 9 1 0 + 6 10 1 0 + 7 11 1 0 +M END diff --git a/structures_3d/FILKGCRCWDMBKA-UHFFFAOYSA-N.xyz b/structures_3d/FILKGCRCWDMBKA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b506d0bcad5940e27eb4bb423b35f8436c636169 --- /dev/null +++ b/structures_3d/FILKGCRCWDMBKA-UHFFFAOYSA-N.xyz @@ -0,0 +1,13 @@ +11 + +Cl -2.140315 -2.279397 -0.131162 +C -0.934994 -1.061118 -0.062931 +N 0.328749 -1.517125 -0.141044 +C 1.289865 -0.576556 -0.089318 +C 1.056745 0.784730 0.035339 +C -0.263660 1.216748 0.113122 +C -1.286258 0.274436 0.063136 +Cl 2.890732 -1.183663 -0.190809 +H 1.878314 1.491632 0.071166 +H -0.492851 2.274432 0.211451 +H -2.326329 0.575880 0.121051 diff --git a/structures_3d/FIUSXBMWQFBXLZ-FJXQXJEOSA-N.pdb b/structures_3d/FIUSXBMWQFBXLZ-FJXQXJEOSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f9ec339d1d1d3cdc5c4b4235e56bd97deb573ede --- /dev/null +++ b/structures_3d/FIUSXBMWQFBXLZ-FJXQXJEOSA-N.pdb @@ -0,0 +1,52 @@ +HETATM 1 C1 UNL 1 -2.752 2.228 1.139 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.126 0.890 0.892 1.00 0.00 C +HETATM 3 O1 UNL 1 -2.170 0.045 1.820 1.00 0.00 O +HETATM 4 N1 UNL 1 -1.524 0.659 -0.369 1.00 0.00 N +HETATM 5 C3 UNL 1 -0.882 -0.604 -0.727 1.00 0.00 C +HETATM 6 C4 UNL 1 0.493 -0.340 -1.244 1.00 0.00 C +HETATM 7 C5 UNL 1 1.335 0.352 -0.204 1.00 0.00 C +HETATM 8 C6 UNL 1 1.451 -0.512 1.012 1.00 0.00 C +HETATM 9 N2 UNL 1 2.263 0.110 2.050 1.00 0.00 N +HETATM 10 C7 UNL 1 3.550 0.087 1.855 1.00 0.00 C +HETATM 11 N3 UNL 1 4.108 -0.520 0.682 1.00 0.00 N +HETATM 12 N4 UNL 1 4.375 0.690 2.857 1.00 0.00 N +HETATM 13 C8 UNL 1 -1.731 -1.280 -1.781 1.00 0.00 C +HETATM 14 O2 UNL 1 -1.380 -2.406 -2.259 1.00 0.00 O +HETATM 15 O3 UNL 1 -2.909 -0.674 -2.238 1.00 0.00 O +HETATM 16 C9 UNL 1 -3.726 -1.282 -3.225 1.00 0.00 C +HETATM 17 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 18 H1 UNL 1 -2.045 2.887 1.694 1.00 0.00 H +HETATM 19 H2 UNL 1 -3.660 2.062 1.789 1.00 0.00 H +HETATM 20 H3 UNL 1 -3.064 2.676 0.172 1.00 0.00 H +HETATM 21 H4 UNL 1 -1.534 1.422 -1.086 1.00 0.00 H +HETATM 22 H5 UNL 1 -0.906 -1.303 0.123 1.00 0.00 H +HETATM 23 H6 UNL 1 0.949 -1.299 -1.580 1.00 0.00 H +HETATM 24 H7 UNL 1 0.446 0.358 -2.114 1.00 0.00 H +HETATM 25 H8 UNL 1 0.804 1.297 0.072 1.00 0.00 H +HETATM 26 H9 UNL 1 2.309 0.677 -0.605 1.00 0.00 H +HETATM 27 H10 UNL 1 1.843 -1.515 0.728 1.00 0.00 H +HETATM 28 H11 UNL 1 0.454 -0.656 1.470 1.00 0.00 H +HETATM 29 H12 UNL 1 4.644 0.045 -0.023 1.00 0.00 H +HETATM 30 H13 UNL 1 3.988 -1.554 0.508 1.00 0.00 H +HETATM 31 H14 UNL 1 4.509 1.733 2.785 1.00 0.00 H +HETATM 32 H15 UNL 1 4.824 0.139 3.619 1.00 0.00 H +HETATM 33 H16 UNL 1 -4.570 -1.761 -2.672 1.00 0.00 H +HETATM 34 H17 UNL 1 -3.186 -2.083 -3.765 1.00 0.00 H +HETATM 35 H18 UNL 1 -4.181 -0.568 -3.919 1.00 0.00 H +HETATM 36 H19 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 18 19 20 +CONECT 2 3 3 4 +CONECT 4 5 21 +CONECT 5 6 13 22 +CONECT 6 7 23 24 +CONECT 7 8 25 26 +CONECT 8 9 27 28 +CONECT 9 10 10 +CONECT 10 11 12 +CONECT 11 29 30 +CONECT 12 31 32 +CONECT 13 14 14 15 +CONECT 15 16 +CONECT 16 33 34 35 +CONECT 17 36 +END diff --git a/structures_3d/FIUSXBMWQFBXLZ-FJXQXJEOSA-N.sdf b/structures_3d/FIUSXBMWQFBXLZ-FJXQXJEOSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fbd1cbb058a6332918d1967175ca61e8393a716d --- /dev/null +++ b/structures_3d/FIUSXBMWQFBXLZ-FJXQXJEOSA-N.sdf @@ -0,0 +1,75 @@ + + RDKit 3D + + 36 34 0 0 0 0 0 0 0 0999 V2000 + -2.7518 2.2283 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1259 0.8903 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1704 0.0451 1.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5239 0.6591 -0.3692 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8816 -0.6044 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4933 -0.3397 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3349 0.3518 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4515 -0.5124 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2626 0.1098 2.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5501 0.0867 1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1082 -0.5203 0.6818 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3754 0.6902 2.8566 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7310 -1.2801 -1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3796 -2.4057 -2.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9086 -0.6736 -2.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7263 -1.2816 -3.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6833 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0454 2.8866 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6603 2.0620 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0643 2.6757 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5339 1.4217 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9059 -1.3030 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9491 -1.2992 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4461 0.3578 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8042 1.2971 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3086 0.6769 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8430 -1.5147 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4537 -0.6559 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6437 0.0449 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9878 -1.5537 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5090 1.7335 2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8242 0.1394 3.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5700 -1.7611 -2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1857 -2.0833 -3.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1809 -0.5679 -3.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6833 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 3 + 10 11 1 0 + 10 12 1 0 + 5 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 1 18 1 0 + 1 19 1 0 + 1 20 1 0 + 4 21 1 0 + 5 22 1 0 + 6 23 1 0 + 6 24 1 0 + 7 25 1 0 + 7 26 1 0 + 8 27 1 0 + 8 28 1 0 + 11 29 1 0 + 11 30 1 0 + 12 31 1 0 + 12 32 1 0 + 16 33 1 0 + 16 34 1 0 + 16 35 1 0 + 17 36 1 0 +M END diff --git a/structures_3d/FIUSXBMWQFBXLZ-FJXQXJEOSA-N.xyz b/structures_3d/FIUSXBMWQFBXLZ-FJXQXJEOSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..26c3c561c804bedfca0aeb618d43bf89fc2a10cb --- /dev/null +++ b/structures_3d/FIUSXBMWQFBXLZ-FJXQXJEOSA-N.xyz @@ -0,0 +1,38 @@ +36 + +C -2.751804 2.228304 1.139306 +C -2.125879 0.890289 0.891748 +O -2.170372 0.045091 1.820455 +N -1.523900 0.659059 -0.369157 +C -0.881595 -0.604355 -0.726533 +C 0.493318 -0.339674 -1.243735 +C 1.334903 0.351800 -0.204153 +C 1.451473 -0.512440 1.011685 +N 2.262553 0.109815 2.049626 +C 3.550078 0.086686 1.854543 +N 4.108166 -0.520310 0.681781 +N 4.375402 0.690211 2.856582 +C -1.730989 -1.280131 -1.780590 +O -1.379584 -2.405748 -2.258635 +O -2.908556 -0.673647 -2.237889 +C -3.726299 -1.281638 -3.224925 +Cl 0.683280 0.000000 0.000000 +H -2.045418 2.886569 1.693589 +H -3.660281 2.061977 1.789479 +H -3.064305 2.675657 0.171542 +H -1.533880 1.421668 -1.085669 +H -0.905949 -1.302979 0.122911 +H 0.949057 -1.299242 -1.579859 +H 0.446140 0.357817 -2.113818 +H 0.804235 1.297149 0.072018 +H 2.308572 0.676877 -0.604815 +H 1.842994 -1.514693 0.727886 +H 0.453742 -0.655857 1.470428 +H 4.643737 0.044853 -0.023045 +H 3.987779 -1.553724 0.508035 +H 4.509015 1.733451 2.785074 +H 4.824238 0.139435 3.618803 +H -4.570033 -1.761103 -2.671841 +H -3.185677 -2.083289 -3.764524 +H -4.180883 -0.567877 -3.918850 +H -0.683280 0.000000 0.000000 diff --git a/structures_3d/FJBFPHVGVWTDIP-UHFFFAOYSA-N.pdb b/structures_3d/FJBFPHVGVWTDIP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6b1d65d9b37449b9a52b2df0b930a1f2e77d7d9e --- /dev/null +++ b/structures_3d/FJBFPHVGVWTDIP-UHFFFAOYSA-N.pdb @@ -0,0 +1,7 @@ +HETATM 1 C1 UNL 1 -0.002 -0.176 0.008 1.00 0.00 C +HETATM 2 BR1 UNL 1 1.626 0.866 0.005 1.00 0.00 BR +HETATM 3 BR2 UNL 1 -1.604 0.903 -0.081 1.00 0.00 BR +HETATM 4 H1 UNL 1 0.013 -0.835 -0.862 1.00 0.00 H +HETATM 5 H2 UNL 1 -0.033 -0.757 0.931 1.00 0.00 H +CONECT 1 2 3 4 5 +END diff --git a/structures_3d/FJBFPHVGVWTDIP-UHFFFAOYSA-N.sdf b/structures_3d/FJBFPHVGVWTDIP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a1e2af82934c8cfe9d52ade21838628f0b2f39b5 --- /dev/null +++ b/structures_3d/FJBFPHVGVWTDIP-UHFFFAOYSA-N.sdf @@ -0,0 +1,14 @@ + + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.0022 -0.1763 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6262 0.8660 0.0051 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6040 0.9028 -0.0811 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0135 -0.8351 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0335 -0.7574 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 +M END diff --git a/structures_3d/FJBFPHVGVWTDIP-UHFFFAOYSA-N.xyz b/structures_3d/FJBFPHVGVWTDIP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..10eba9534539fae34a7074bf908dd8db6f3f1b8e --- /dev/null +++ b/structures_3d/FJBFPHVGVWTDIP-UHFFFAOYSA-N.xyz @@ -0,0 +1,7 @@ +5 + +C -0.002210 -0.176293 0.007578 +Br 1.626177 0.865994 0.005067 +Br -1.604000 0.902791 -0.081095 +H 0.013493 -0.835084 -0.862471 +H -0.033460 -0.757409 0.930922 diff --git a/structures_3d/FKKJJPMGAWGYPN-UHFFFAOYSA-O.pdb b/structures_3d/FKKJJPMGAWGYPN-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eb98aeacd5eb2c60564bde665c2ad8632243e13a --- /dev/null +++ b/structures_3d/FKKJJPMGAWGYPN-UHFFFAOYSA-O.pdb @@ -0,0 +1,22 @@ +HETATM 1 N1 UNL 1 -2.157 0.397 0.488 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 -1.353 -0.156 -0.625 1.00 0.00 C +HETATM 3 C2 UNL 1 0.102 -0.042 -0.337 1.00 0.00 C +HETATM 4 C3 UNL 1 1.004 -1.043 -0.035 1.00 0.00 C +HETATM 5 C4 UNL 1 2.318 -0.535 0.186 1.00 0.00 C +HETATM 6 C5 UNL 1 2.376 0.833 0.045 1.00 0.00 C +HETATM 7 S1 UNL 1 0.854 1.500 -0.351 1.00 0.00 S +HETATM 8 H1 UNL 1 -1.915 1.385 0.635 1.00 0.00 H +HETATM 9 H2 UNL 1 -3.163 0.333 0.302 1.00 0.00 H +HETATM 10 H3 UNL 1 -1.951 -0.100 1.364 1.00 0.00 H +HETATM 11 H4 UNL 1 -1.636 0.395 -1.528 1.00 0.00 H +HETATM 12 H5 UNL 1 -1.660 -1.200 -0.742 1.00 0.00 H +HETATM 13 H6 UNL 1 0.755 -2.098 0.020 1.00 0.00 H +HETATM 14 H7 UNL 1 3.183 -1.142 0.429 1.00 0.00 H +HETATM 15 H8 UNL 1 3.244 1.472 0.151 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 11 12 +CONECT 3 4 4 7 +CONECT 4 5 13 +CONECT 5 6 6 14 +CONECT 6 7 15 +END diff --git a/structures_3d/FKKJJPMGAWGYPN-UHFFFAOYSA-O.sdf b/structures_3d/FKKJJPMGAWGYPN-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1bd882f59b090b8b9b64c9dbd957dd98e9154524 --- /dev/null +++ b/structures_3d/FKKJJPMGAWGYPN-UHFFFAOYSA-O.sdf @@ -0,0 +1,36 @@ + + RDKit 3D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + -2.1566 0.3965 0.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3534 -0.1556 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1018 -0.0425 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0044 -1.0432 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3180 -0.5348 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3755 0.8334 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8537 1.5000 -0.3511 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9149 1.3849 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1631 0.3333 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9511 -0.1000 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6364 0.3954 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6602 -1.1997 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7549 -2.0978 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1834 -1.1422 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2439 1.4721 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 3 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 4 13 1 0 + 5 14 1 0 + 6 15 1 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/FKKJJPMGAWGYPN-UHFFFAOYSA-O.xyz b/structures_3d/FKKJJPMGAWGYPN-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6503fd8f7a2d2a2f4a33fe38e9512ffecdb48669 --- /dev/null +++ b/structures_3d/FKKJJPMGAWGYPN-UHFFFAOYSA-O.xyz @@ -0,0 +1,17 @@ +15 + +N -2.156554 0.396531 0.488359 +C -1.353388 -0.155589 -0.625475 +C 0.101764 -0.042450 -0.337391 +C 1.004439 -1.043207 -0.035442 +C 2.318026 -0.534802 0.185591 +C 2.375513 0.833397 0.044749 +S 0.853686 1.500038 -0.351133 +H -1.914912 1.384934 0.635312 +H -3.163110 0.333289 0.302397 +H -1.951112 -0.099982 1.363519 +H -1.636360 0.395449 -1.528085 +H -1.660210 -1.199698 -0.742379 +H 0.754917 -2.097808 0.020042 +H 3.183416 -1.142207 0.429199 +H 3.243886 1.472105 0.150736 diff --git a/structures_3d/FKNQCJSGGFJEIZ-UHFFFAOYSA-N.pdb b/structures_3d/FKNQCJSGGFJEIZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..31a398d5fc72f371d6f8ac110cebb403f6b95f89 --- /dev/null +++ b/structures_3d/FKNQCJSGGFJEIZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,22 @@ +HETATM 1 C1 UNL 1 -1.959 -0.426 -0.026 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.495 -0.107 -0.031 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.052 1.216 0.000 1.00 0.00 C +HETATM 4 C4 UNL 1 1.313 1.460 0.027 1.00 0.00 C +HETATM 5 N1 UNL 1 2.251 0.489 0.035 1.00 0.00 N +HETATM 6 C5 UNL 1 1.801 -0.783 0.019 1.00 0.00 C +HETATM 7 C6 UNL 1 0.458 -1.128 -0.009 1.00 0.00 C +HETATM 8 H1 UNL 1 -2.155 -1.368 -0.547 1.00 0.00 H +HETATM 9 H2 UNL 1 -2.530 0.355 -0.540 1.00 0.00 H +HETATM 10 H3 UNL 1 -2.321 -0.508 1.003 1.00 0.00 H +HETATM 11 H4 UNL 1 -0.750 2.046 0.003 1.00 0.00 H +HETATM 12 H5 UNL 1 1.699 2.475 0.047 1.00 0.00 H +HETATM 13 H6 UNL 1 2.573 -1.547 0.032 1.00 0.00 H +HETATM 14 H7 UNL 1 0.166 -2.173 -0.013 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 3 7 +CONECT 3 4 11 +CONECT 4 5 5 12 +CONECT 5 6 +CONECT 6 7 7 13 +CONECT 7 14 +END diff --git a/structures_3d/FKNQCJSGGFJEIZ-UHFFFAOYSA-N.sdf b/structures_3d/FKNQCJSGGFJEIZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..03d2e857e6e0b903353cec942ae9a758eaf61bc1 --- /dev/null +++ b/structures_3d/FKNQCJSGGFJEIZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + -1.9588 -0.4255 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4947 -0.1074 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0517 1.2163 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3133 1.4599 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2512 0.4890 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8007 -0.7835 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4576 -1.1280 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1552 -1.3684 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5296 0.3547 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3208 -0.5082 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7503 2.0462 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6990 2.4751 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5729 -1.5472 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1665 -2.1730 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 2 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 3 11 1 0 + 4 12 1 0 + 6 13 1 0 + 7 14 1 0 +M END diff --git a/structures_3d/FKNQCJSGGFJEIZ-UHFFFAOYSA-N.xyz b/structures_3d/FKNQCJSGGFJEIZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4e7aeb5ead2acda6d3d205e1304f6a687dfa776a --- /dev/null +++ b/structures_3d/FKNQCJSGGFJEIZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C -1.958810 -0.425506 -0.026075 +C -0.494673 -0.107361 -0.030903 +C -0.051725 1.216258 0.000372 +C 1.313297 1.459917 0.027488 +N 2.251162 0.488994 0.034762 +C 1.800742 -0.783484 0.018690 +C 0.457640 -1.128028 -0.008823 +H -2.155237 -1.368425 -0.547184 +H -2.529645 0.354745 -0.540461 +H -2.320832 -0.508183 1.003311 +H -0.750272 2.046176 0.003210 +H 1.698957 2.475115 0.047362 +H 2.572930 -1.547234 0.031591 +H 0.166465 -2.172985 -0.013338 diff --git a/structures_3d/FKNQFGJONOIPTF-UHFFFAOYSA-N.pdb b/structures_3d/FKNQFGJONOIPTF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d81cc9d87f34e2e03a673636ecb4385b8c0ba820 --- /dev/null +++ b/structures_3d/FKNQFGJONOIPTF-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +END diff --git a/structures_3d/FKNQFGJONOIPTF-UHFFFAOYSA-N.sdf b/structures_3d/FKNQFGJONOIPTF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f04e916d7e561ed8125425d622e8a62e90c77391 --- /dev/null +++ b/structures_3d/FKNQFGJONOIPTF-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/FKNQFGJONOIPTF-UHFFFAOYSA-N.xyz b/structures_3d/FKNQFGJONOIPTF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..88eb44aa340685899073a8fe3f7488356b366e16 --- /dev/null +++ b/structures_3d/FKNQFGJONOIPTF-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Na 0.000000 0.000000 0.000000 diff --git a/structures_3d/FKWNAVCXZSQYTA-BYPYZUCNSA-N.pdb b/structures_3d/FKWNAVCXZSQYTA-BYPYZUCNSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b467223a8f33b1c3034b58bb33f2eb4e476f2e25 --- /dev/null +++ b/structures_3d/FKWNAVCXZSQYTA-BYPYZUCNSA-N.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 -1.347 0.809 -0.714 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.842 -0.263 0.248 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.597 -0.270 1.572 1.00 0.00 C +HETATM 4 BR1 UNL 1 -3.374 -1.048 1.361 1.00 0.00 BR +HETATM 5 C4 UNL 1 0.623 -0.007 0.532 1.00 0.00 C +HETATM 6 O1 UNL 1 1.050 0.596 1.508 1.00 0.00 O +HETATM 7 O2 UNL 1 1.393 -0.528 -0.464 1.00 0.00 O +HETATM 8 C5 UNL 1 2.795 -0.319 -0.288 1.00 0.00 C +HETATM 9 H1 UNL 1 -0.753 0.818 -1.635 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.274 1.808 -0.270 1.00 0.00 H +HETATM 11 H3 UNL 1 -2.390 0.637 -0.997 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.924 -1.252 -0.221 1.00 0.00 H +HETATM 13 H5 UNL 1 -1.099 -0.889 2.326 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.740 0.734 1.981 1.00 0.00 H +HETATM 15 H7 UNL 1 3.141 -0.802 0.632 1.00 0.00 H +HETATM 16 H8 UNL 1 3.314 -0.775 -1.135 1.00 0.00 H +HETATM 17 H9 UNL 1 3.024 0.751 -0.275 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 5 12 +CONECT 3 4 13 14 +CONECT 5 6 6 7 +CONECT 7 8 +CONECT 8 15 16 17 +END diff --git a/structures_3d/FKWNAVCXZSQYTA-BYPYZUCNSA-N.sdf b/structures_3d/FKWNAVCXZSQYTA-BYPYZUCNSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0d6d4dea54c75f46fc8ca1330fe0c6ee33dc87e0 --- /dev/null +++ b/structures_3d/FKWNAVCXZSQYTA-BYPYZUCNSA-N.sdf @@ -0,0 +1,38 @@ + + RDKit 3D + + 17 16 0 0 0 0 0 0 0 0999 V2000 + -1.3474 0.8087 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8422 -0.2635 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5969 -0.2704 1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3739 -1.0480 1.3606 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6229 -0.0068 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0500 0.5955 1.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3927 -0.5277 -0.4643 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7947 -0.3192 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7526 0.8183 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2736 1.8076 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3902 0.6374 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9242 -1.2521 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0985 -0.8889 2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7403 0.7345 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1410 -0.8018 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3144 -0.7748 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0241 0.7509 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 8 15 1 0 + 8 16 1 0 + 8 17 1 0 +M END diff --git a/structures_3d/FKWNAVCXZSQYTA-BYPYZUCNSA-N.xyz b/structures_3d/FKWNAVCXZSQYTA-BYPYZUCNSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b5a8fee405c7395622c40f857812d4a1205ed9e8 --- /dev/null +++ b/structures_3d/FKWNAVCXZSQYTA-BYPYZUCNSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C -1.347400 0.808724 -0.714410 +C -0.842198 -0.263493 0.248417 +C -1.596874 -0.270416 1.572112 +Br -3.373903 -1.047958 1.360573 +C 0.622924 -0.006751 0.532006 +O 1.049968 0.595545 1.507513 +O 1.392663 -0.527683 -0.464344 +C 2.794743 -0.319168 -0.287567 +H -0.752593 0.818349 -1.634577 +H -1.273615 1.807603 -0.269770 +H -2.390186 0.637424 -0.997415 +H -0.924178 -1.252095 -0.221241 +H -1.098542 -0.888878 2.325504 +H -1.740299 0.734473 1.981128 +H 3.141034 -0.801849 0.631669 +H 3.314397 -0.774773 -1.134959 +H 3.024059 0.750946 -0.274965 diff --git a/structures_3d/FKWNAVCXZSQYTA-SCSAIBSYSA-N.pdb b/structures_3d/FKWNAVCXZSQYTA-SCSAIBSYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b467223a8f33b1c3034b58bb33f2eb4e476f2e25 --- /dev/null +++ b/structures_3d/FKWNAVCXZSQYTA-SCSAIBSYSA-N.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 -1.347 0.809 -0.714 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.842 -0.263 0.248 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.597 -0.270 1.572 1.00 0.00 C +HETATM 4 BR1 UNL 1 -3.374 -1.048 1.361 1.00 0.00 BR +HETATM 5 C4 UNL 1 0.623 -0.007 0.532 1.00 0.00 C +HETATM 6 O1 UNL 1 1.050 0.596 1.508 1.00 0.00 O +HETATM 7 O2 UNL 1 1.393 -0.528 -0.464 1.00 0.00 O +HETATM 8 C5 UNL 1 2.795 -0.319 -0.288 1.00 0.00 C +HETATM 9 H1 UNL 1 -0.753 0.818 -1.635 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.274 1.808 -0.270 1.00 0.00 H +HETATM 11 H3 UNL 1 -2.390 0.637 -0.997 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.924 -1.252 -0.221 1.00 0.00 H +HETATM 13 H5 UNL 1 -1.099 -0.889 2.326 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.740 0.734 1.981 1.00 0.00 H +HETATM 15 H7 UNL 1 3.141 -0.802 0.632 1.00 0.00 H +HETATM 16 H8 UNL 1 3.314 -0.775 -1.135 1.00 0.00 H +HETATM 17 H9 UNL 1 3.024 0.751 -0.275 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 5 12 +CONECT 3 4 13 14 +CONECT 5 6 6 7 +CONECT 7 8 +CONECT 8 15 16 17 +END diff --git a/structures_3d/FKWNAVCXZSQYTA-SCSAIBSYSA-N.sdf b/structures_3d/FKWNAVCXZSQYTA-SCSAIBSYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0d6d4dea54c75f46fc8ca1330fe0c6ee33dc87e0 --- /dev/null +++ b/structures_3d/FKWNAVCXZSQYTA-SCSAIBSYSA-N.sdf @@ -0,0 +1,38 @@ + + RDKit 3D + + 17 16 0 0 0 0 0 0 0 0999 V2000 + -1.3474 0.8087 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8422 -0.2635 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5969 -0.2704 1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3739 -1.0480 1.3606 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6229 -0.0068 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0500 0.5955 1.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3927 -0.5277 -0.4643 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7947 -0.3192 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7526 0.8183 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2736 1.8076 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3902 0.6374 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9242 -1.2521 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0985 -0.8889 2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7403 0.7345 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1410 -0.8018 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3144 -0.7748 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0241 0.7509 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 8 15 1 0 + 8 16 1 0 + 8 17 1 0 +M END diff --git a/structures_3d/FKWNAVCXZSQYTA-SCSAIBSYSA-N.xyz b/structures_3d/FKWNAVCXZSQYTA-SCSAIBSYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b5a8fee405c7395622c40f857812d4a1205ed9e8 --- /dev/null +++ b/structures_3d/FKWNAVCXZSQYTA-SCSAIBSYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C -1.347400 0.808724 -0.714410 +C -0.842198 -0.263493 0.248417 +C -1.596874 -0.270416 1.572112 +Br -3.373903 -1.047958 1.360573 +C 0.622924 -0.006751 0.532006 +O 1.049968 0.595545 1.507513 +O 1.392663 -0.527683 -0.464344 +C 2.794743 -0.319168 -0.287567 +H -0.752593 0.818349 -1.634577 +H -1.273615 1.807603 -0.269770 +H -2.390186 0.637424 -0.997415 +H -0.924178 -1.252095 -0.221241 +H -1.098542 -0.888878 2.325504 +H -1.740299 0.734473 1.981128 +H 3.141034 -0.801849 0.631669 +H 3.314397 -0.774773 -1.134959 +H 3.024059 0.750946 -0.274965 diff --git a/structures_3d/FLIQYTXJLWGVBG-UHFFFAOYSA-N.pdb b/structures_3d/FLIQYTXJLWGVBG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c884beb9e735abea45a8e870870533393fc3c9fa --- /dev/null +++ b/structures_3d/FLIQYTXJLWGVBG-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -1.137 -0.111 0.160 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.036 0.942 -0.090 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.417 0.776 0.069 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.929 -0.448 0.487 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.063 -1.504 0.751 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.684 -1.334 0.592 1.00 0.00 C +HETATM 7 C7 UNL 1 0.325 0.042 -0.008 1.00 0.00 C +HETATM 8 C8 UNL 1 0.897 0.891 -0.955 1.00 0.00 C +HETATM 9 C9 UNL 1 2.288 0.975 -1.056 1.00 0.00 C +HETATM 10 C10 UNL 1 3.097 0.187 -0.246 1.00 0.00 C +HETATM 11 C11 UNL 1 2.442 -0.588 0.706 1.00 0.00 C +HETATM 12 N1 UNL 1 1.096 -0.701 0.824 1.00 0.00 N +HETATM 13 N2 UNL 1 4.485 0.352 -0.247 1.00 0.00 N +HETATM 14 H1 UNL 1 -1.672 1.921 -0.395 1.00 0.00 H +HETATM 15 H2 UNL 1 -4.089 1.607 -0.127 1.00 0.00 H +HETATM 16 H3 UNL 1 -5.001 -0.578 0.614 1.00 0.00 H +HETATM 17 H4 UNL 1 -3.454 -2.461 1.086 1.00 0.00 H +HETATM 18 H5 UNL 1 -1.024 -2.173 0.808 1.00 0.00 H +HETATM 19 H6 UNL 1 0.282 1.485 -1.622 1.00 0.00 H +HETATM 20 H7 UNL 1 2.728 1.660 -1.775 1.00 0.00 H +HETATM 21 H8 UNL 1 3.004 -1.169 1.432 1.00 0.00 H +HETATM 22 H9 UNL 1 4.998 -0.441 0.128 1.00 0.00 H +HETATM 23 H10 UNL 1 4.863 0.669 -1.135 1.00 0.00 H +CONECT 1 2 2 6 7 +CONECT 2 3 14 +CONECT 3 4 4 15 +CONECT 4 5 16 +CONECT 5 6 6 17 +CONECT 6 18 +CONECT 7 8 8 12 +CONECT 8 9 19 +CONECT 9 10 10 20 +CONECT 10 11 13 +CONECT 11 12 12 21 +CONECT 13 22 23 +END diff --git a/structures_3d/FLIQYTXJLWGVBG-UHFFFAOYSA-N.sdf b/structures_3d/FLIQYTXJLWGVBG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ad89b4005139c43bd25b215adcd64f81b651037f --- /dev/null +++ b/structures_3d/FLIQYTXJLWGVBG-UHFFFAOYSA-N.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.1368 -0.1108 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0364 0.9425 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4168 0.7760 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9291 -0.4484 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0629 -1.5042 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6843 -1.3339 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3246 0.0419 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8968 0.8910 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2883 0.9753 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0970 0.1869 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4422 -0.5882 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0963 -0.7011 0.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4854 0.3517 -0.2472 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6718 1.9206 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0891 1.6073 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0006 -0.5777 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4537 -2.4615 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0238 -2.1727 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2816 1.4850 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7278 1.6605 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0037 -1.1685 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9984 -0.4408 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8634 0.6690 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 1 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 10 13 1 0 + 6 1 1 0 + 12 7 1 0 + 2 14 1 0 + 3 15 1 0 + 4 16 1 0 + 5 17 1 0 + 6 18 1 0 + 8 19 1 0 + 9 20 1 0 + 11 21 1 0 + 13 22 1 0 + 13 23 1 0 +M END diff --git a/structures_3d/FLIQYTXJLWGVBG-UHFFFAOYSA-N.xyz b/structures_3d/FLIQYTXJLWGVBG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b69ec881a502aaee4d39dd8c441eba0c84f7852f --- /dev/null +++ b/structures_3d/FLIQYTXJLWGVBG-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C -1.136785 -0.110792 0.160001 +C -2.036379 0.942484 -0.090401 +C -3.416762 0.776028 0.068853 +C -3.929142 -0.448416 0.486872 +C -3.062922 -1.504177 0.751443 +C -1.684290 -1.333875 0.591861 +C 0.324568 0.041946 -0.008424 +C 0.896827 0.890995 -0.955471 +C 2.288323 0.975332 -1.055795 +C 3.096963 0.186950 -0.245695 +C 2.442197 -0.588220 0.706034 +N 1.096257 -0.701067 0.823972 +N 4.485353 0.351701 -0.247190 +H -1.671799 1.920617 -0.394978 +H -4.089084 1.607297 -0.127134 +H -5.000550 -0.577680 0.613714 +H -3.453737 -2.461462 1.085798 +H -1.023848 -2.172724 0.808075 +H 0.281575 1.484974 -1.622440 +H 2.727784 1.660455 -1.774856 +H 3.003657 -1.168542 1.432481 +H 4.998361 -0.440844 0.127893 +H 4.863434 0.669021 -1.134614 diff --git a/structures_3d/FOIXSVOLVBLSDH-UHFFFAOYSA-N.pdb b/structures_3d/FOIXSVOLVBLSDH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3a4fbe3b9954bbd3affd26134134083b42b9883f --- /dev/null +++ b/structures_3d/FOIXSVOLVBLSDH-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 AG1 UNL 1 0.000 0.000 0.000 1.00 0.00 AG1+ +END diff --git a/structures_3d/FOIXSVOLVBLSDH-UHFFFAOYSA-N.sdf b/structures_3d/FOIXSVOLVBLSDH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..01f3d0607633e10f657e6e9197bc16c16c067bf6 --- /dev/null +++ b/structures_3d/FOIXSVOLVBLSDH-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Ag 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/FOIXSVOLVBLSDH-UHFFFAOYSA-N.xyz b/structures_3d/FOIXSVOLVBLSDH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6e8bde9f6878b3d646b945b41e8ebcde20783b1a --- /dev/null +++ b/structures_3d/FOIXSVOLVBLSDH-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Ag 0.000000 0.000000 0.000000 diff --git a/structures_3d/FPJQGFLUORYYPE-UHFFFAOYSA-N.pdb b/structures_3d/FPJQGFLUORYYPE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4a6cc534c22bfc60f9bf0e0889c71b3690385a03 --- /dev/null +++ b/structures_3d/FPJQGFLUORYYPE-UHFFFAOYSA-N.pdb @@ -0,0 +1,68 @@ +HETATM 1 C1 UNL 1 -6.031 -0.455 -1.362 1.00 0.00 C +HETATM 2 O1 UNL 1 -5.349 0.284 -0.358 1.00 0.00 O +HETATM 3 C2 UNL 1 -3.983 0.189 -0.297 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.363 0.876 0.762 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.969 0.824 0.905 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.161 0.098 0.009 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.802 -0.550 -1.065 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.198 -0.521 -1.205 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.959 -1.301 -2.059 1.00 0.00 C +HETATM 10 C9 UNL 1 0.341 -0.542 -2.257 1.00 0.00 C +HETATM 11 N1 UNL 1 1.019 -0.347 -0.948 1.00 0.00 N1+ +HETATM 12 C10 UNL 1 0.305 -0.007 0.166 1.00 0.00 C +HETATM 13 C11 UNL 1 0.987 0.180 1.381 1.00 0.00 C +HETATM 14 C12 UNL 1 2.377 0.049 1.455 1.00 0.00 C +HETATM 15 C13 UNL 1 3.091 0.235 2.664 1.00 0.00 C +HETATM 16 C14 UNL 1 4.483 0.101 2.710 1.00 0.00 C +HETATM 17 C15 UNL 1 5.137 -0.218 1.541 1.00 0.00 C +HETATM 18 C16 UNL 1 4.458 -0.404 0.361 1.00 0.00 C +HETATM 19 C17 UNL 1 3.076 -0.279 0.282 1.00 0.00 C +HETATM 20 C18 UNL 1 2.367 -0.469 -0.904 1.00 0.00 C +HETATM 21 O2 UNL 1 5.295 -0.714 -0.669 1.00 0.00 O +HETATM 22 C19 UNL 1 6.579 -0.700 0.002 1.00 0.00 C +HETATM 23 O3 UNL 1 6.477 -0.386 1.404 1.00 0.00 O +HETATM 24 O4 UNL 1 -4.204 1.564 1.599 1.00 0.00 O +HETATM 25 C20 UNL 1 -3.646 2.268 2.699 1.00 0.00 C +HETATM 26 H1 UNL 1 -5.760 -0.101 -2.362 1.00 0.00 H +HETATM 27 H2 UNL 1 -7.104 -0.289 -1.230 1.00 0.00 H +HETATM 28 H3 UNL 1 -5.844 -1.529 -1.258 1.00 0.00 H +HETATM 29 H4 UNL 1 -1.506 1.368 1.723 1.00 0.00 H +HETATM 30 H5 UNL 1 -3.654 -1.053 -2.035 1.00 0.00 H +HETATM 31 H6 UNL 1 -0.768 -2.309 -1.674 1.00 0.00 H +HETATM 32 H7 UNL 1 -1.474 -1.393 -3.021 1.00 0.00 H +HETATM 33 H8 UNL 1 1.005 -1.104 -2.923 1.00 0.00 H +HETATM 34 H9 UNL 1 0.185 0.461 -2.673 1.00 0.00 H +HETATM 35 H10 UNL 1 0.434 0.412 2.289 1.00 0.00 H +HETATM 36 H11 UNL 1 2.566 0.488 3.585 1.00 0.00 H +HETATM 37 H12 UNL 1 5.033 0.244 3.635 1.00 0.00 H +HETATM 38 H13 UNL 1 2.877 -0.719 -1.831 1.00 0.00 H +HETATM 39 H14 UNL 1 7.218 0.047 -0.483 1.00 0.00 H +HETATM 40 H15 UNL 1 7.041 -1.688 -0.107 1.00 0.00 H +HETATM 41 H16 UNL 1 -3.136 1.585 3.386 1.00 0.00 H +HETATM 42 H17 UNL 1 -2.973 3.062 2.358 1.00 0.00 H +HETATM 43 H18 UNL 1 -4.467 2.740 3.247 1.00 0.00 H +CONECT 1 2 26 27 28 +CONECT 2 3 +CONECT 3 4 8 8 +CONECT 4 5 5 24 +CONECT 5 6 29 +CONECT 6 7 7 12 +CONECT 7 8 9 +CONECT 8 30 +CONECT 9 10 31 32 +CONECT 10 11 33 34 +CONECT 11 12 20 20 +CONECT 12 13 13 +CONECT 13 14 35 +CONECT 14 15 15 19 +CONECT 15 16 36 +CONECT 16 17 17 37 +CONECT 17 18 23 +CONECT 18 19 19 21 +CONECT 19 20 +CONECT 20 38 +CONECT 21 22 +CONECT 22 23 39 40 +CONECT 24 25 +CONECT 25 41 42 43 +END diff --git a/structures_3d/FPJQGFLUORYYPE-UHFFFAOYSA-N.sdf b/structures_3d/FPJQGFLUORYYPE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3fb8ebf346aea8d388cf5e7c79542b44fd1b8973 --- /dev/null +++ b/structures_3d/FPJQGFLUORYYPE-UHFFFAOYSA-N.sdf @@ -0,0 +1,96 @@ + + RDKit 3D + + 43 47 0 0 0 0 0 0 0 0999 V2000 + -6.0309 -0.4548 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3490 0.2843 -0.3585 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9835 0.1885 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3633 0.8761 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9689 0.8244 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1611 0.0980 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8016 -0.5502 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1980 -0.5214 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9588 -1.3007 -2.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3414 -0.5420 -2.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0186 -0.3467 -0.9484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3051 -0.0071 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9872 0.1799 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3772 0.0492 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0908 0.2350 2.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4829 0.1010 2.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1369 -0.2180 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4581 -0.4035 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0755 -0.2792 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3666 -0.4689 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2954 -0.7139 -0.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5793 -0.6998 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4771 -0.3858 1.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2038 1.5644 1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6460 2.2682 2.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7599 -0.1012 -2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1043 -0.2886 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8441 -1.5286 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5057 1.3676 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6544 -1.0526 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7677 -2.3093 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4743 -1.3926 -3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0047 -1.1042 -2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1852 0.4610 -2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4338 0.4123 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5660 0.4878 3.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0328 0.2435 3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8774 -0.7189 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2184 0.0471 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0412 -1.6876 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1356 1.5854 3.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9734 3.0618 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4673 2.7400 3.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 22 23 1 0 + 4 24 1 0 + 24 25 1 0 + 8 3 2 0 + 12 6 1 0 + 20 11 2 0 + 19 14 1 0 + 23 17 1 0 + 1 26 1 0 + 1 27 1 0 + 1 28 1 0 + 5 29 1 0 + 8 30 1 0 + 9 31 1 0 + 9 32 1 0 + 10 33 1 0 + 10 34 1 0 + 13 35 1 0 + 15 36 1 0 + 16 37 1 0 + 20 38 1 0 + 22 39 1 0 + 22 40 1 0 + 25 41 1 0 + 25 42 1 0 + 25 43 1 0 +M CHG 1 11 1 +M END diff --git a/structures_3d/FPJQGFLUORYYPE-UHFFFAOYSA-N.xyz b/structures_3d/FPJQGFLUORYYPE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b73b222e9b3b99870a047c04c146fcb7725cedd1 --- /dev/null +++ b/structures_3d/FPJQGFLUORYYPE-UHFFFAOYSA-N.xyz @@ -0,0 +1,45 @@ +43 + +C -6.030912 -0.454762 -1.362055 +O -5.348993 0.284294 -0.358468 +C -3.983491 0.188537 -0.296560 +C -3.363259 0.876054 0.761870 +C -1.968914 0.824449 0.905261 +C -1.161133 0.097974 0.009061 +C -1.801648 -0.550166 -1.065309 +C -3.197995 -0.521426 -1.204781 +C -0.958782 -1.300744 -2.058673 +C 0.341385 -0.542018 -2.257142 +N 1.018586 -0.346652 -0.948398 +C 0.305104 -0.007108 0.165570 +C 0.987192 0.179927 1.380810 +C 2.377195 0.049240 1.455299 +C 3.090841 0.234954 2.664155 +C 4.482860 0.101044 2.709506 +C 5.136891 -0.217985 1.541109 +C 4.458106 -0.403521 0.361044 +C 3.075509 -0.279151 0.281760 +C 2.366631 -0.468927 -0.904014 +O 5.295358 -0.713885 -0.668879 +C 6.579288 -0.699762 0.002021 +O 6.477149 -0.385828 1.404231 +O -4.203757 1.564363 1.598960 +C -3.646009 2.268245 2.698773 +H -5.759871 -0.101210 -2.362114 +H -7.104287 -0.288632 -1.229548 +H -5.844129 -1.528621 -1.257921 +H -1.505670 1.367619 1.722618 +H -3.654438 -1.052628 -2.035355 +H -0.767727 -2.309318 -1.673785 +H -1.474264 -1.392567 -3.021041 +H 1.004657 -1.104192 -2.922536 +H 0.185161 0.460984 -2.672596 +H 0.433828 0.412322 2.288970 +H 2.566020 0.487758 3.585484 +H 5.032788 0.243544 3.634979 +H 2.877409 -0.718936 -1.831130 +H 7.218406 0.047102 -0.482552 +H 7.041178 -1.687608 -0.107015 +H -3.135605 1.585365 3.385700 +H -2.973384 3.061826 2.357566 +H -4.467272 2.740046 3.246656 diff --git a/structures_3d/FPPNZSSZRUTDAP-UWFZAAFLSA-N.pdb b/structures_3d/FPPNZSSZRUTDAP-UWFZAAFLSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ab10026623e3425cc6d1edd9d0b15eacd560ccf9 --- /dev/null +++ b/structures_3d/FPPNZSSZRUTDAP-UWFZAAFLSA-N.pdb @@ -0,0 +1,66 @@ +HETATM 1 C1 UNL 1 -5.238 0.811 1.230 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.137 0.866 0.165 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.893 -0.443 -0.633 1.00 0.00 C +HETATM 4 N1 UNL 1 -2.516 -0.333 -1.138 1.00 0.00 N +HETATM 5 C4 UNL 1 -1.585 0.589 -0.462 1.00 0.00 C +HETATM 6 S1 UNL 1 -2.507 1.173 1.004 1.00 0.00 S +HETATM 7 C5 UNL 1 -0.608 -0.598 -0.285 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.646 -1.379 -1.148 1.00 0.00 C +HETATM 9 O1 UNL 1 -1.747 -2.491 -1.613 1.00 0.00 O +HETATM 10 N2 UNL 1 0.735 -0.482 -0.926 1.00 0.00 N +HETATM 11 C7 UNL 1 1.575 0.584 -0.667 1.00 0.00 C +HETATM 12 O2 UNL 1 1.232 1.511 0.062 1.00 0.00 O +HETATM 13 C8 UNL 1 2.950 0.486 -1.323 1.00 0.00 C +HETATM 14 C9 UNL 1 3.936 -0.212 -0.391 1.00 0.00 C +HETATM 15 C10 UNL 1 4.617 -1.363 -0.819 1.00 0.00 C +HETATM 16 C11 UNL 1 5.515 -2.012 0.030 1.00 0.00 C +HETATM 17 C12 UNL 1 5.746 -1.520 1.313 1.00 0.00 C +HETATM 18 C13 UNL 1 5.081 -0.375 1.748 1.00 0.00 C +HETATM 19 C14 UNL 1 4.183 0.277 0.902 1.00 0.00 C +HETATM 20 C15 UNL 1 3.413 1.826 -1.855 1.00 0.00 C +HETATM 21 O3 UNL 1 2.700 2.691 -2.342 1.00 0.00 O +HETATM 22 O4 UNL 1 4.751 1.993 -1.886 1.00 0.00 O +HETATM 23 C16 UNL 1 -4.224 -1.674 0.232 1.00 0.00 C +HETATM 24 O5 UNL 1 -5.346 -2.136 0.389 1.00 0.00 O +HETATM 25 O6 UNL 1 -3.196 -2.177 0.943 1.00 0.00 O +HETATM 26 C17 UNL 1 -4.434 2.040 -0.786 1.00 0.00 C +HETATM 27 H1 UNL 1 -6.200 0.545 0.777 1.00 0.00 H +HETATM 28 H2 UNL 1 -5.369 1.784 1.718 1.00 0.00 H +HETATM 29 H3 UNL 1 -5.027 0.082 2.020 1.00 0.00 H +HETATM 30 H4 UNL 1 -4.538 -0.506 -1.517 1.00 0.00 H +HETATM 31 H5 UNL 1 -1.260 1.386 -1.140 1.00 0.00 H +HETATM 32 H6 UNL 1 -0.518 -0.999 0.731 1.00 0.00 H +HETATM 33 H7 UNL 1 1.104 -1.289 -1.418 1.00 0.00 H +HETATM 34 H8 UNL 1 2.837 -0.133 -2.225 1.00 0.00 H +HETATM 35 H9 UNL 1 4.464 -1.763 -1.819 1.00 0.00 H +HETATM 36 H10 UNL 1 6.040 -2.901 -0.311 1.00 0.00 H +HETATM 37 H11 UNL 1 6.446 -2.025 1.972 1.00 0.00 H +HETATM 38 H12 UNL 1 5.263 0.012 2.747 1.00 0.00 H +HETATM 39 H13 UNL 1 3.678 1.172 1.265 1.00 0.00 H +HETATM 40 H14 UNL 1 4.877 2.887 -2.265 1.00 0.00 H +HETATM 41 H15 UNL 1 -3.584 -2.934 1.431 1.00 0.00 H +HETATM 42 H16 UNL 1 -4.509 2.989 -0.243 1.00 0.00 H +HETATM 43 H17 UNL 1 -5.391 1.881 -1.298 1.00 0.00 H +HETATM 44 H18 UNL 1 -3.672 2.160 -1.563 1.00 0.00 H +CONECT 1 2 27 28 29 +CONECT 2 3 6 26 +CONECT 3 4 23 30 +CONECT 4 5 8 +CONECT 5 6 7 31 +CONECT 7 8 10 32 +CONECT 8 9 9 +CONECT 10 11 33 +CONECT 11 12 12 13 +CONECT 13 14 20 34 +CONECT 14 15 15 19 +CONECT 15 16 35 +CONECT 16 17 17 36 +CONECT 17 18 37 +CONECT 18 19 19 38 +CONECT 19 39 +CONECT 20 21 21 22 +CONECT 22 40 +CONECT 23 24 24 25 +CONECT 25 41 +CONECT 26 42 43 44 +END diff --git a/structures_3d/FPPNZSSZRUTDAP-UWFZAAFLSA-N.sdf b/structures_3d/FPPNZSSZRUTDAP-UWFZAAFLSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0895b63d9b9275bfe2950a06f273b203b260be83 --- /dev/null +++ b/structures_3d/FPPNZSSZRUTDAP-UWFZAAFLSA-N.sdf @@ -0,0 +1,95 @@ + + RDKit 3D + + 44 46 0 0 0 0 0 0 0 0999 V2000 + -5.2377 0.8109 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1374 0.8658 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8927 -0.4430 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5158 -0.3330 -1.1376 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5853 0.5895 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5069 1.1734 1.0038 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6081 -0.5977 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6456 -1.3794 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7465 -2.4913 -1.6128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7352 -0.4818 -0.9257 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5754 0.5842 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2320 1.5105 0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9498 0.4855 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9356 -0.2119 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6172 -1.3630 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5154 -2.0120 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7456 -1.5196 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0810 -0.3754 1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1830 0.2770 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4130 1.8257 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7002 2.6915 -2.3417 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7515 1.9925 -1.8858 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2236 -1.6745 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3458 -2.1358 0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1955 -2.1768 0.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4343 2.0398 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1997 0.5451 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3694 1.7840 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0267 0.0824 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5382 -0.5063 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2597 1.3863 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5181 -0.9989 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1044 -1.2894 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8368 -0.1334 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4635 -1.7630 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0402 -2.9011 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4462 -2.0248 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2625 0.0120 2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6775 1.1716 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8770 2.8873 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5840 -2.9337 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5087 2.9893 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3908 1.8814 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6723 2.1603 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 7 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 3 23 1 0 + 23 24 2 0 + 23 25 1 0 + 2 26 1 0 + 6 2 1 0 + 8 4 1 0 + 19 14 1 0 + 1 27 1 0 + 1 28 1 0 + 1 29 1 0 + 3 30 1 0 + 5 31 1 0 + 7 32 1 0 + 10 33 1 0 + 13 34 1 0 + 15 35 1 0 + 16 36 1 0 + 17 37 1 0 + 18 38 1 0 + 19 39 1 0 + 22 40 1 0 + 25 41 1 0 + 26 42 1 0 + 26 43 1 0 + 26 44 1 0 +M END diff --git a/structures_3d/FPPNZSSZRUTDAP-UWFZAAFLSA-N.xyz b/structures_3d/FPPNZSSZRUTDAP-UWFZAAFLSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1e386e4c1073f7f63684000c608ab8831a9e3cb8 --- /dev/null +++ b/structures_3d/FPPNZSSZRUTDAP-UWFZAAFLSA-N.xyz @@ -0,0 +1,46 @@ +44 + +C -5.237729 0.810857 1.229595 +C -4.137369 0.865767 0.164905 +C -3.892709 -0.442959 -0.632670 +N -2.515771 -0.333044 -1.137636 +C -1.585325 0.589457 -0.462216 +S -2.506930 1.173370 1.003800 +C -0.608139 -0.597683 -0.284564 +C -1.645648 -1.379404 -1.148137 +O -1.746517 -2.491279 -1.612801 +N 0.735216 -0.481824 -0.925652 +C 1.575429 0.584211 -0.667366 +O 1.231956 1.510542 0.062452 +C 2.949751 0.485526 -1.322568 +C 3.935577 -0.211870 -0.391391 +C 4.617205 -1.362970 -0.819033 +C 5.515416 -2.012030 0.030045 +C 5.745588 -1.519583 1.312687 +C 5.080988 -0.375435 1.747945 +C 4.182951 0.277043 0.902023 +C 3.412996 1.825652 -1.854505 +O 2.700202 2.691450 -2.341686 +O 4.751454 1.992520 -1.885761 +C -4.223600 -1.674464 0.231596 +O -5.345835 -2.135824 0.388926 +O -3.195521 -2.176827 0.942894 +C -4.434298 2.039769 -0.786066 +H -6.199678 0.545116 0.776588 +H -5.369394 1.783973 1.718328 +H -5.026693 0.082433 2.020411 +H -4.538194 -0.506274 -1.517109 +H -1.259694 1.386262 -1.139669 +H -0.518146 -0.998931 0.731446 +H 1.104449 -1.289426 -1.417765 +H 2.836790 -0.133383 -2.224559 +H 4.463540 -1.763048 -1.818845 +H 6.040167 -2.901065 -0.310623 +H 6.446152 -2.024836 1.972340 +H 5.262513 0.012027 2.747443 +H 3.677524 1.171608 1.264677 +H 4.877050 2.887287 -2.265269 +H -3.583951 -2.933708 1.430804 +H -4.508727 2.989258 -0.243109 +H -5.390787 1.881405 -1.298012 +H -3.672260 2.160334 -1.563415 diff --git a/structures_3d/FQTFHMSZCSUVEU-QRPNPIFTSA-N.pdb b/structures_3d/FQTFHMSZCSUVEU-QRPNPIFTSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..45c2e4b548046e76073d4a6f4ac92953949ddce8 --- /dev/null +++ b/structures_3d/FQTFHMSZCSUVEU-QRPNPIFTSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 0.551 0.462 -1.418 1.00 0.00 C +HETATM 2 C2 UNL 1 1.806 -0.103 -1.509 1.00 0.00 C +HETATM 3 C3 UNL 1 2.410 -0.653 -0.392 1.00 0.00 C +HETATM 4 C4 UNL 1 1.728 -0.621 0.808 1.00 0.00 C +HETATM 5 C5 UNL 1 0.473 -0.050 0.880 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.160 0.509 -0.221 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.512 1.120 -0.128 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.576 0.076 -0.292 1.00 0.00 C +HETATM 9 N1 UNL 1 -2.679 -0.831 0.815 1.00 0.00 N +HETATM 10 O1 UNL 1 -1.672 1.942 0.967 1.00 0.00 O +HETATM 11 O2 UNL 1 2.354 -1.181 1.929 1.00 0.00 O +HETATM 12 O3 UNL 1 3.673 -1.219 -0.497 1.00 0.00 O +HETATM 13 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 14 H1 UNL 1 0.068 0.896 -2.287 1.00 0.00 H +HETATM 15 H2 UNL 1 2.317 -0.111 -2.479 1.00 0.00 H +HETATM 16 H3 UNL 1 -0.008 -0.056 1.845 1.00 0.00 H +HETATM 17 H4 UNL 1 -1.595 1.785 -1.030 1.00 0.00 H +HETATM 18 H5 UNL 1 -2.250 -0.543 -1.173 1.00 0.00 H +HETATM 19 H6 UNL 1 -3.560 0.472 -0.531 1.00 0.00 H +HETATM 20 H7 UNL 1 -3.421 -1.537 0.526 1.00 0.00 H +HETATM 21 H8 UNL 1 -1.822 -1.381 1.001 1.00 0.00 H +HETATM 22 H9 UNL 1 -0.805 2.408 1.112 1.00 0.00 H +HETATM 23 H10 UNL 1 2.255 -0.778 2.852 1.00 0.00 H +HETATM 24 H11 UNL 1 4.427 -0.605 -0.777 1.00 0.00 H +HETATM 25 H12 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 2 6 14 +CONECT 2 3 15 +CONECT 3 4 4 12 +CONECT 4 5 11 +CONECT 5 6 6 16 +CONECT 6 7 +CONECT 7 8 10 17 +CONECT 8 9 18 19 +CONECT 9 20 21 +CONECT 10 22 +CONECT 11 23 +CONECT 12 24 +CONECT 13 25 +END diff --git a/structures_3d/FQTFHMSZCSUVEU-QRPNPIFTSA-N.sdf b/structures_3d/FQTFHMSZCSUVEU-QRPNPIFTSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..835adabbc021ecd791d2d1fd41da3477a35dde82 --- /dev/null +++ b/structures_3d/FQTFHMSZCSUVEU-QRPNPIFTSA-N.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 25 24 0 0 0 0 0 0 0 0999 V2000 + 0.5507 0.4622 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8056 -0.1034 -1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4096 -0.6529 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7280 -0.6205 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4735 -0.0504 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1603 0.5091 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5121 1.1197 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5758 0.0764 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6791 -0.8312 0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6716 1.9420 0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3538 -1.1813 1.9292 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6731 -1.2193 -0.4971 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0678 0.8958 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3166 -0.1110 -2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0076 -0.0559 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5954 1.7855 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2502 -0.5427 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5605 0.4717 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4212 -1.5374 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8219 -1.3807 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8048 2.4077 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2552 -0.7782 2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4266 -0.6052 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 7 10 1 0 + 4 11 1 0 + 3 12 1 0 + 6 1 1 0 + 1 14 1 0 + 2 15 1 0 + 5 16 1 0 + 7 17 1 0 + 8 18 1 0 + 8 19 1 0 + 9 20 1 0 + 9 21 1 0 + 10 22 1 0 + 11 23 1 0 + 12 24 1 0 + 13 25 1 0 +M END diff --git a/structures_3d/FQTFHMSZCSUVEU-QRPNPIFTSA-N.xyz b/structures_3d/FQTFHMSZCSUVEU-QRPNPIFTSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3ccf09b7903533aeb41cf923495ac15bedfcf975 --- /dev/null +++ b/structures_3d/FQTFHMSZCSUVEU-QRPNPIFTSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C 0.550749 0.462174 -1.417875 +C 1.805564 -0.103382 -1.509103 +C 2.409600 -0.652924 -0.392081 +C 1.728040 -0.620501 0.807792 +C 0.473450 -0.050428 0.879663 +C -0.160314 0.509071 -0.220786 +C -1.512116 1.119731 -0.128175 +C -2.575843 0.076362 -0.291892 +N -2.679053 -0.831207 0.814936 +O -1.671636 1.942048 0.966733 +O 2.353775 -1.181254 1.929244 +O 3.673136 -1.219275 -0.497066 +Cl 0.682834 0.000000 0.000000 +H 0.067807 0.895810 -2.286962 +H 2.316611 -0.110992 -2.478736 +H -0.007617 -0.055874 1.845170 +H -1.595428 1.785451 -1.030078 +H -2.250219 -0.542743 -1.173100 +H -3.560464 0.471707 -0.530662 +H -3.421168 -1.537364 0.525739 +H -1.821863 -1.380654 1.000617 +H -0.804779 2.407709 1.111578 +H 2.255213 -0.778222 2.852270 +H 4.426553 -0.605244 -0.777226 +H -0.682834 0.000000 0.000000 diff --git a/structures_3d/FQUYSHZXSKYCSY-UHFFFAOYSA-N.pdb b/structures_3d/FQUYSHZXSKYCSY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d98848ccbb1502acbf04b8222a306a3fbe3e552d --- /dev/null +++ b/structures_3d/FQUYSHZXSKYCSY-UHFFFAOYSA-N.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 1.538 0.544 -0.115 1.00 0.00 C +HETATM 2 C2 UNL 1 1.341 -0.953 -0.346 1.00 0.00 C +HETATM 3 N1 UNL 1 0.288 -1.559 0.469 1.00 0.00 N +HETATM 4 C3 UNL 1 -1.046 -1.258 -0.067 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.643 0.092 0.391 1.00 0.00 C +HETATM 6 N2 UNL 1 -0.702 1.172 0.715 1.00 0.00 N +HETATM 7 C5 UNL 1 0.292 1.399 -0.333 1.00 0.00 C +HETATM 8 H1 UNL 1 2.324 0.895 -0.795 1.00 0.00 H +HETATM 9 H2 UNL 1 1.922 0.709 0.901 1.00 0.00 H +HETATM 10 H3 UNL 1 1.179 -1.157 -1.411 1.00 0.00 H +HETATM 11 H4 UNL 1 2.282 -1.456 -0.091 1.00 0.00 H +HETATM 12 H5 UNL 1 0.338 -1.152 1.406 1.00 0.00 H +HETATM 13 H6 UNL 1 -1.725 -2.054 0.261 1.00 0.00 H +HETATM 14 H7 UNL 1 -1.040 -1.308 -1.164 1.00 0.00 H +HETATM 15 H8 UNL 1 -2.354 0.439 -0.369 1.00 0.00 H +HETATM 16 H9 UNL 1 -2.230 -0.090 1.300 1.00 0.00 H +HETATM 17 H10 UNL 1 -1.241 2.027 0.857 1.00 0.00 H +HETATM 18 H11 UNL 1 -0.126 1.261 -1.337 1.00 0.00 H +HETATM 19 H12 UNL 1 0.602 2.449 -0.272 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 10 11 +CONECT 3 4 12 +CONECT 4 5 13 14 +CONECT 5 6 15 16 +CONECT 6 7 17 +CONECT 7 18 19 +END diff --git a/structures_3d/FQUYSHZXSKYCSY-UHFFFAOYSA-N.sdf b/structures_3d/FQUYSHZXSKYCSY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c79b409cb8348e516e32ccca674262cf4e1cab41 --- /dev/null +++ b/structures_3d/FQUYSHZXSKYCSY-UHFFFAOYSA-N.sdf @@ -0,0 +1,43 @@ + + RDKit 3D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 1.5379 0.5440 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3412 -0.9529 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2875 -1.5594 0.4688 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0456 -1.2576 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6432 0.0920 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7016 1.1723 0.7146 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2919 1.3986 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3239 0.8949 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9221 0.7091 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1789 -1.1571 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2817 -1.4559 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3382 -1.1524 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7247 -2.0536 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0402 -1.3081 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3535 0.4395 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2297 -0.0898 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2405 2.0268 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1259 1.2607 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6018 2.4491 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 1 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 6 17 1 0 + 7 18 1 0 + 7 19 1 0 +M END diff --git a/structures_3d/FQUYSHZXSKYCSY-UHFFFAOYSA-N.xyz b/structures_3d/FQUYSHZXSKYCSY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..075902637fd10e3dcdb0008a05ad2d242130c7e4 --- /dev/null +++ b/structures_3d/FQUYSHZXSKYCSY-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C 1.537929 0.544049 -0.114695 +C 1.341199 -0.952868 -0.345631 +N 0.287513 -1.559397 0.468765 +C -1.045638 -1.257603 -0.067471 +C -1.643186 0.091979 0.391090 +N -0.701557 1.172267 0.714584 +C 0.291856 1.398620 -0.332541 +H 2.323886 0.894878 -0.795320 +H 1.922101 0.709069 0.900940 +H 1.178853 -1.157075 -1.411160 +H 2.281661 -1.455942 -0.090621 +H 0.338211 -1.152442 1.406316 +H -1.724687 -2.053596 0.260784 +H -1.040226 -1.308138 -1.163574 +H -2.353531 0.439495 -0.369235 +H -2.229684 -0.089826 1.299926 +H -1.240517 2.026755 0.856540 +H -0.125931 1.260682 -1.336979 +H 0.601751 2.449093 -0.271717 diff --git a/structures_3d/FQYOUPZRBADJMY-UHFFFAOYSA-N.pdb b/structures_3d/FQYOUPZRBADJMY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3c3553427d0086c43521b9e307670f1eb9831f22 --- /dev/null +++ b/structures_3d/FQYOUPZRBADJMY-UHFFFAOYSA-N.pdb @@ -0,0 +1,111 @@ +HETATM 1 BR1 UNL 1 -0.529 4.544 4.672 1.00 0.00 BR +HETATM 2 C1 UNL 1 -0.229 4.052 2.872 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.314 3.906 2.008 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.113 3.536 0.668 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.323 3.335 -0.224 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.884 1.926 -0.142 1.00 0.00 C +HETATM 7 C6 UNL 1 -3.806 1.608 0.865 1.00 0.00 C +HETATM 8 C7 UNL 1 -4.216 0.282 1.055 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.722 -0.750 0.251 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.807 -0.459 -0.767 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.428 0.883 -0.962 1.00 0.00 C +HETATM 12 O1 UNL 1 -1.488 1.145 -1.928 1.00 0.00 O +HETATM 13 C11 UNL 1 -2.219 -1.586 -1.598 1.00 0.00 C +HETATM 14 C12 UNL 1 -1.067 -2.376 -0.990 1.00 0.00 C +HETATM 15 C13 UNL 1 -1.048 -3.767 -1.185 1.00 0.00 C +HETATM 16 C14 UNL 1 0.024 -4.537 -0.717 1.00 0.00 C +HETATM 17 C15 UNL 1 1.112 -3.940 -0.073 1.00 0.00 C +HETATM 18 C16 UNL 1 1.138 -2.552 0.127 1.00 0.00 C +HETATM 19 C17 UNL 1 2.324 -1.933 0.856 1.00 0.00 C +HETATM 20 C18 UNL 1 2.900 -0.672 0.236 1.00 0.00 C +HETATM 21 C19 UNL 1 2.600 0.611 0.741 1.00 0.00 C +HETATM 22 C20 UNL 1 3.062 1.790 0.137 1.00 0.00 C +HETATM 23 C21 UNL 1 2.732 3.185 0.642 1.00 0.00 C +HETATM 24 C22 UNL 1 1.307 3.455 1.088 1.00 0.00 C +HETATM 25 C23 UNL 1 1.070 3.828 2.422 1.00 0.00 C +HETATM 26 C24 UNL 1 0.205 3.331 0.225 1.00 0.00 C +HETATM 27 O2 UNL 1 0.441 2.989 -1.078 1.00 0.00 O +HETATM 28 C25 UNL 1 3.899 1.661 -0.984 1.00 0.00 C +HETATM 29 C26 UNL 1 4.210 0.397 -1.497 1.00 0.00 C +HETATM 30 C27 UNL 1 3.717 -0.766 -0.898 1.00 0.00 C +HETATM 31 S1 UNL 1 5.248 0.252 -2.927 1.00 0.00 S +HETATM 32 O3 UNL 1 5.832 1.549 -3.203 1.00 0.00 O +HETATM 33 O4 UNL 1 6.060 -0.934 -2.780 1.00 0.00 O +HETATM 34 O5 UNL 1 4.202 0.002 -4.131 1.00 0.00 O +HETATM 35 O6 UNL 1 1.768 0.710 1.822 1.00 0.00 O +HETATM 36 C28 UNL 1 0.033 -1.802 -0.322 1.00 0.00 C +HETATM 37 O7 UNL 1 0.064 -0.459 -0.085 1.00 0.00 O +HETATM 38 S2 UNL 1 0.024 -6.285 -1.010 1.00 0.00 S +HETATM 39 O8 UNL 1 1.384 -6.770 -0.901 1.00 0.00 O +HETATM 40 O9 UNL 1 -0.780 -6.553 -2.182 1.00 0.00 O +HETATM 41 O10 UNL 1 -0.753 -6.893 0.265 1.00 0.00 O +HETATM 42 S3 UNL 1 -5.351 -0.072 2.368 1.00 0.00 S +HETATM 43 O11 UNL 1 -5.568 -1.502 2.427 1.00 0.00 O +HETATM 44 O12 UNL 1 -6.450 0.865 2.267 1.00 0.00 O +HETATM 45 O13 UNL 1 -4.524 0.288 3.705 1.00 0.00 O +HETATM 46 H1 UNL 1 -2.322 4.079 2.380 1.00 0.00 H +HETATM 47 H2 UNL 1 -3.106 4.052 0.057 1.00 0.00 H +HETATM 48 H3 UNL 1 -2.081 3.600 -1.260 1.00 0.00 H +HETATM 49 H4 UNL 1 -4.183 2.385 1.531 1.00 0.00 H +HETATM 50 H5 UNL 1 -4.031 -1.779 0.429 1.00 0.00 H +HETATM 51 H6 UNL 1 -1.890 1.821 -2.514 1.00 0.00 H +HETATM 52 H7 UNL 1 -3.045 -2.271 -1.835 1.00 0.00 H +HETATM 53 H8 UNL 1 -1.885 -1.207 -2.572 1.00 0.00 H +HETATM 54 H9 UNL 1 -1.870 -4.257 -1.710 1.00 0.00 H +HETATM 55 H10 UNL 1 1.943 -4.556 0.268 1.00 0.00 H +HETATM 56 H11 UNL 1 2.029 -1.760 1.898 1.00 0.00 H +HETATM 57 H12 UNL 1 3.141 -2.665 0.917 1.00 0.00 H +HETATM 58 H13 UNL 1 3.432 3.405 1.458 1.00 0.00 H +HETATM 59 H14 UNL 1 2.955 3.922 -0.141 1.00 0.00 H +HETATM 60 H15 UNL 1 1.903 3.922 3.115 1.00 0.00 H +HETATM 61 H16 UNL 1 -0.059 2.165 -1.225 1.00 0.00 H +HETATM 62 H17 UNL 1 4.297 2.555 -1.464 1.00 0.00 H +HETATM 63 H18 UNL 1 3.963 -1.741 -1.318 1.00 0.00 H +HETATM 64 H19 UNL 1 4.225 0.798 -4.701 1.00 0.00 H +HETATM 65 H20 UNL 1 0.969 0.203 1.567 1.00 0.00 H +HETATM 66 H21 UNL 1 -0.278 -0.029 -0.892 1.00 0.00 H +HETATM 67 H22 UNL 1 -0.251 -7.680 0.565 1.00 0.00 H +HETATM 68 H23 UNL 1 -4.589 -0.483 4.309 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 25 +CONECT 3 4 46 +CONECT 4 5 26 26 +CONECT 5 6 47 48 +CONECT 6 7 7 11 +CONECT 7 8 49 +CONECT 8 9 9 42 +CONECT 9 10 50 +CONECT 10 11 11 13 +CONECT 11 12 +CONECT 12 51 +CONECT 13 14 52 53 +CONECT 14 15 15 36 +CONECT 15 16 54 +CONECT 16 17 17 38 +CONECT 17 18 55 +CONECT 18 19 36 36 +CONECT 19 20 56 57 +CONECT 20 21 21 30 +CONECT 21 22 35 +CONECT 22 23 28 28 +CONECT 23 24 58 59 +CONECT 24 25 25 26 +CONECT 25 60 +CONECT 26 27 +CONECT 27 61 +CONECT 28 29 62 +CONECT 29 30 30 31 +CONECT 30 63 +CONECT 31 32 32 33 33 +CONECT 31 34 +CONECT 34 64 +CONECT 35 65 +CONECT 36 37 +CONECT 37 66 +CONECT 38 39 39 40 40 +CONECT 38 41 +CONECT 41 67 +CONECT 42 43 43 44 44 +CONECT 42 45 +CONECT 45 68 +END diff --git a/structures_3d/FQYOUPZRBADJMY-UHFFFAOYSA-N.sdf b/structures_3d/FQYOUPZRBADJMY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0ff732cb5da30988edf14aff5fc537efd54df1ee --- /dev/null +++ b/structures_3d/FQYOUPZRBADJMY-UHFFFAOYSA-N.sdf @@ -0,0 +1,145 @@ + + RDKit 3D + + 68 72 0 0 0 0 0 0 0 0999 V2000 + -0.5292 4.5444 4.6721 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2292 4.0524 2.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3135 3.9064 2.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1132 3.5357 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3229 3.3346 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8840 1.9263 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8061 1.6084 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2162 0.2821 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7221 -0.7501 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8068 -0.4593 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4278 0.8832 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4884 1.1448 -1.9278 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2189 -1.5859 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0672 -2.3757 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0485 -3.7669 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0237 -4.5365 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1121 -3.9402 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1376 -2.5523 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3238 -1.9334 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9002 -0.6723 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5999 0.6112 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0622 1.7901 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7323 3.1848 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3069 3.4553 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0698 3.8278 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2052 3.3308 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4409 2.9886 -1.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8992 1.6615 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2096 0.3968 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7169 -0.7665 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2477 0.2523 -2.9275 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8324 1.5487 -3.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0601 -0.9338 -2.7798 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2022 0.0015 -4.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7679 0.7104 1.8224 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0329 -1.8016 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0637 -0.4588 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0245 -6.2853 -1.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3842 -6.7700 -0.9011 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7802 -6.5528 -2.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7527 -6.8929 0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3515 -0.0725 2.3682 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5685 -1.5020 2.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4502 0.8645 2.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5244 0.2877 3.7054 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3216 4.0787 2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1064 4.0517 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0811 3.6003 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1833 2.3850 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0310 -1.7793 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8898 1.8207 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0455 -2.2705 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8849 -1.2071 -2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8697 -4.2566 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9433 -4.5559 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0290 -1.7600 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1408 -2.6650 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4321 3.4053 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9550 3.9218 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9032 3.9221 3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0593 2.1646 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2966 2.5548 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9629 -1.7409 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2247 0.7979 -4.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9687 0.2031 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2779 -0.0294 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2515 -7.6800 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5887 -0.4828 4.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 10 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 26 1 0 + 26 27 1 0 + 22 28 2 0 + 28 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 2 0 + 31 33 2 0 + 31 34 1 0 + 21 35 1 0 + 18 36 2 0 + 36 37 1 0 + 16 38 1 0 + 38 39 2 0 + 38 40 2 0 + 38 41 1 0 + 8 42 1 0 + 42 43 2 0 + 42 44 2 0 + 42 45 1 0 + 25 2 1 0 + 26 4 2 0 + 11 6 1 0 + 36 14 1 0 + 30 20 1 0 + 3 46 1 0 + 5 47 1 0 + 5 48 1 0 + 7 49 1 0 + 9 50 1 0 + 12 51 1 0 + 13 52 1 0 + 13 53 1 0 + 15 54 1 0 + 17 55 1 0 + 19 56 1 0 + 19 57 1 0 + 23 58 1 0 + 23 59 1 0 + 25 60 1 0 + 27 61 1 0 + 28 62 1 0 + 30 63 1 0 + 34 64 1 0 + 35 65 1 0 + 37 66 1 0 + 41 67 1 0 + 45 68 1 0 +M END diff --git a/structures_3d/FQYOUPZRBADJMY-UHFFFAOYSA-N.xyz b/structures_3d/FQYOUPZRBADJMY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1cce0efb179c0b4b3df84cf7d6c8c7de2e7f8d32 --- /dev/null +++ b/structures_3d/FQYOUPZRBADJMY-UHFFFAOYSA-N.xyz @@ -0,0 +1,70 @@ +68 + +Br -0.529215 4.544406 4.672133 +C -0.229199 4.052418 2.871766 +C -1.313503 3.906409 2.008326 +C -1.113189 3.535736 0.668156 +C -2.322895 3.334624 -0.224209 +C -2.884019 1.926252 -0.141681 +C -3.806142 1.608378 0.865385 +C -4.216249 0.282093 1.055113 +C -3.722111 -0.750141 0.251359 +C -2.806778 -0.459313 -0.767458 +C -2.427807 0.883194 -0.961578 +O -1.488389 1.144787 -1.927780 +C -2.218922 -1.585948 -1.597973 +C -1.067247 -2.375740 -0.989636 +C -1.048490 -3.766932 -1.185415 +C 0.023669 -4.536512 -0.717170 +C 1.112073 -3.940184 -0.073025 +C 1.137580 -2.552328 0.126831 +C 2.323773 -1.933369 0.856039 +C 2.900200 -0.672258 0.236345 +C 2.599929 0.611189 0.740865 +C 3.062237 1.790058 0.136977 +C 2.732297 3.184764 0.641921 +C 1.306884 3.455340 1.087975 +C 1.069825 3.827810 2.422045 +C 0.205235 3.330807 0.225381 +O 0.440889 2.988609 -1.077607 +C 3.899237 1.661473 -0.984279 +C 4.209650 0.396833 -1.496570 +C 3.716923 -0.766482 -0.897629 +S 5.247721 0.252292 -2.927494 +O 5.832433 1.548677 -3.202519 +O 6.060072 -0.933835 -2.779785 +O 4.202191 0.001511 -4.130859 +O 1.767889 0.710436 1.822407 +C 0.032851 -1.801568 -0.322224 +O 0.063654 -0.458846 -0.085039 +S 0.024491 -6.285334 -1.009822 +O 1.384246 -6.769970 -0.901114 +O -0.780231 -6.552750 -2.181805 +O -0.752734 -6.892907 0.264681 +S -5.351459 -0.072478 2.368156 +O -5.568462 -1.502000 2.427117 +O -6.450219 0.864505 2.267287 +O -4.524425 0.287748 3.705401 +H -2.321577 4.078718 2.380211 +H -3.106439 4.051722 0.056954 +H -2.081102 3.600343 -1.260119 +H -4.183349 2.385000 1.531167 +H -4.030968 -1.779279 0.428812 +H -1.889755 1.820693 -2.514422 +H -3.045459 -2.270521 -1.835228 +H -1.884884 -1.207102 -2.571773 +H -1.869748 -4.256623 -1.709630 +H 1.943274 -4.555907 0.268435 +H 2.029020 -1.759974 1.898146 +H 3.140792 -2.665034 0.916541 +H 3.432093 3.405293 1.458061 +H 2.954992 3.921772 -0.141068 +H 1.903238 3.922055 3.114572 +H -0.059275 2.164586 -1.225114 +H 4.296582 2.554805 -1.464054 +H 3.962855 -1.740916 -1.317701 +H 4.224749 0.797936 -4.701210 +H 0.968748 0.203147 1.567263 +H -0.277904 -0.029446 -0.892240 +H -0.251497 -7.679962 0.564626 +H -4.588653 -0.482764 4.308769 diff --git a/structures_3d/FRAALLYKYQKVNX-UHFFFAOYSA-N.pdb b/structures_3d/FRAALLYKYQKVNX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e903c8ac61afd37c04e25f5d54a8a593ddb3e49d --- /dev/null +++ b/structures_3d/FRAALLYKYQKVNX-UHFFFAOYSA-N.pdb @@ -0,0 +1,67 @@ +HETATM 1 C1 UNL 1 5.002 0.072 0.156 1.00 0.00 C +HETATM 2 N1 UNL 1 3.551 0.051 0.122 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 2.877 0.812 -0.776 1.00 0.00 C +HETATM 4 C3 UNL 1 1.481 0.804 -0.825 1.00 0.00 C +HETATM 5 C4 UNL 1 0.738 0.011 0.055 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.738 -0.011 0.019 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.439 -0.243 -1.167 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.837 -0.261 -1.181 1.00 0.00 C +HETATM 9 N2 UNL 1 -3.551 -0.051 -0.048 1.00 0.00 N1+ +HETATM 10 C8 UNL 1 -5.002 -0.072 -0.083 1.00 0.00 C +HETATM 11 C9 UNL 1 -5.677 0.485 -1.175 1.00 0.00 C +HETATM 12 C10 UNL 1 -7.072 0.463 -1.202 1.00 0.00 C +HETATM 13 C11 UNL 1 -7.784 -0.112 -0.149 1.00 0.00 C +HETATM 14 C12 UNL 1 -7.107 -0.668 0.936 1.00 0.00 C +HETATM 15 C13 UNL 1 -5.712 -0.650 0.977 1.00 0.00 C +HETATM 16 C14 UNL 1 -2.898 0.178 1.118 1.00 0.00 C +HETATM 17 C15 UNL 1 -1.502 0.200 1.171 1.00 0.00 C +HETATM 18 C16 UNL 1 1.460 -0.761 0.969 1.00 0.00 C +HETATM 19 C17 UNL 1 2.858 -0.730 0.987 1.00 0.00 C +HETATM 20 C18 UNL 1 5.666 0.028 1.388 1.00 0.00 C +HETATM 21 C19 UNL 1 7.062 0.050 1.415 1.00 0.00 C +HETATM 22 C20 UNL 1 7.784 0.112 0.223 1.00 0.00 C +HETATM 23 C21 UNL 1 7.118 0.155 -1.002 1.00 0.00 C +HETATM 24 C22 UNL 1 5.723 0.137 -1.042 1.00 0.00 C +HETATM 25 H1 UNL 1 3.450 1.463 -1.432 1.00 0.00 H +HETATM 26 H2 UNL 1 0.985 1.448 -1.550 1.00 0.00 H +HETATM 27 H3 UNL 1 -0.910 -0.437 -2.100 1.00 0.00 H +HETATM 28 H4 UNL 1 -3.378 -0.484 -2.098 1.00 0.00 H +HETATM 29 H5 UNL 1 -5.160 0.975 -1.995 1.00 0.00 H +HETATM 30 H6 UNL 1 -7.615 0.902 -2.039 1.00 0.00 H +HETATM 31 H7 UNL 1 -8.874 -0.128 -0.175 1.00 0.00 H +HETATM 32 H8 UNL 1 -7.677 -1.123 1.747 1.00 0.00 H +HETATM 33 H9 UNL 1 -5.221 -1.125 1.821 1.00 0.00 H +HETATM 34 H10 UNL 1 -3.489 0.385 2.007 1.00 0.00 H +HETATM 35 H11 UNL 1 -1.023 0.409 2.128 1.00 0.00 H +HETATM 36 H12 UNL 1 0.949 -1.420 1.670 1.00 0.00 H +HETATM 37 H13 UNL 1 3.417 -1.364 1.670 1.00 0.00 H +HETATM 38 H14 UNL 1 5.140 0.015 2.338 1.00 0.00 H +HETATM 39 H15 UNL 1 7.596 0.026 2.364 1.00 0.00 H +HETATM 40 H16 UNL 1 8.874 0.128 0.249 1.00 0.00 H +HETATM 41 H17 UNL 1 7.696 0.195 -1.925 1.00 0.00 H +HETATM 42 H18 UNL 1 5.242 0.135 -2.016 1.00 0.00 H +CONECT 1 2 20 20 24 +CONECT 2 3 3 19 +CONECT 3 4 25 +CONECT 4 5 5 26 +CONECT 5 6 18 +CONECT 6 7 7 17 +CONECT 7 8 27 +CONECT 8 9 9 28 +CONECT 9 10 16 +CONECT 10 11 11 15 +CONECT 11 12 29 +CONECT 12 13 13 30 +CONECT 13 14 31 +CONECT 14 15 15 32 +CONECT 15 33 +CONECT 16 17 17 34 +CONECT 17 35 +CONECT 18 19 19 36 +CONECT 19 37 +CONECT 20 21 38 +CONECT 21 22 22 39 +CONECT 22 23 40 +CONECT 23 24 24 41 +CONECT 24 42 +END diff --git a/structures_3d/FRAALLYKYQKVNX-UHFFFAOYSA-N.sdf b/structures_3d/FRAALLYKYQKVNX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..18005859cb54d3ab397b65bb0263c7ce9def829f --- /dev/null +++ b/structures_3d/FRAALLYKYQKVNX-UHFFFAOYSA-N.sdf @@ -0,0 +1,93 @@ + + RDKit 3D + + 42 45 0 0 0 0 0 0 0 0999 V2000 + 5.0023 0.0722 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5506 0.0513 0.1218 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8774 0.8124 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4807 0.8040 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7381 0.0107 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7381 -0.0107 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4394 -0.2429 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8368 -0.2609 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5506 -0.0513 -0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0023 -0.0722 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6769 0.4855 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0724 0.4634 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7837 -0.1124 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1072 -0.6682 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7120 -0.6499 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8981 0.1781 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5017 0.2004 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4604 -0.7615 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8575 -0.7296 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6662 0.0276 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0617 0.0495 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7837 0.1124 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1179 0.1552 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7227 0.1368 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4499 1.4631 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9846 1.4484 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9101 -0.4371 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3779 -0.4844 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1604 0.9748 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6153 0.9018 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8735 -0.1281 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6766 -1.1226 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2215 -1.1247 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4886 0.3852 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0235 0.4092 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9490 -1.4205 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4166 -1.3640 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1398 0.0151 2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5960 0.0258 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8736 0.1281 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6960 0.1950 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2421 0.1348 -2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 9 16 1 0 + 16 17 2 0 + 5 18 1 0 + 18 19 2 0 + 1 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 1 1 0 + 19 2 1 0 + 17 6 1 0 + 15 10 1 0 + 3 25 1 0 + 4 26 1 0 + 7 27 1 0 + 8 28 1 0 + 11 29 1 0 + 12 30 1 0 + 13 31 1 0 + 14 32 1 0 + 15 33 1 0 + 16 34 1 0 + 17 35 1 0 + 18 36 1 0 + 19 37 1 0 + 20 38 1 0 + 21 39 1 0 + 22 40 1 0 + 23 41 1 0 + 24 42 1 0 +M CHG 2 2 1 9 1 +M END diff --git a/structures_3d/FRAALLYKYQKVNX-UHFFFAOYSA-N.xyz b/structures_3d/FRAALLYKYQKVNX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c97fffa4dc063d505b8968d8f20fb851d2662f47 --- /dev/null +++ b/structures_3d/FRAALLYKYQKVNX-UHFFFAOYSA-N.xyz @@ -0,0 +1,44 @@ +42 + +C 5.002283 0.072236 0.156463 +N 3.550627 0.051282 0.121782 +C 2.877353 0.812424 -0.775692 +C 1.480688 0.803969 -0.824846 +C 0.738068 0.010666 0.054565 +C -0.738083 -0.010662 0.019265 +C -1.439400 -0.242896 -1.167496 +C -2.836770 -0.260928 -1.181386 +N -3.550633 -0.051277 -0.048016 +C -5.002280 -0.072227 -0.082748 +C -5.676905 0.485454 -1.175212 +C -7.072369 0.463443 -1.201904 +C -7.783674 -0.112390 -0.149313 +C -7.107206 -0.668184 0.936490 +C -5.712007 -0.649894 0.976586 +C -2.898115 0.178095 1.118044 +C -1.501739 0.200408 1.170984 +C 1.460422 -0.761475 0.968995 +C 2.857504 -0.729584 0.986608 +C 5.666231 0.027619 1.388042 +C 7.061700 0.049541 1.414648 +C 7.783688 0.112388 0.222900 +C 7.117902 0.155197 -1.001996 +C 5.722703 0.136835 -1.042047 +H 3.449895 1.463137 -1.432469 +H 0.984565 1.448427 -1.550251 +H -0.910132 -0.437110 -2.100142 +H -3.377871 -0.484431 -2.097817 +H -5.160447 0.974773 -1.995442 +H -7.615263 0.901770 -2.039037 +H -8.873540 -0.128132 -0.175397 +H -7.676643 -1.122589 1.746996 +H -5.221465 -1.124681 1.820914 +H -3.488633 0.385248 2.007405 +H -1.023486 0.409168 2.127731 +H 0.949023 -1.420483 1.670320 +H 3.416566 -1.363956 1.670428 +H 5.139850 0.015126 2.337621 +H 7.595957 0.025838 2.364208 +H 8.873555 0.128124 0.248935 +H 7.695971 0.194953 -1.924988 +H 5.242110 0.134782 -2.015680 diff --git a/structures_3d/FTRWSRDDPXURNC-UHFFFAOYSA-N.pdb b/structures_3d/FTRWSRDDPXURNC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..359ad8bc9e36a43998713d3f0945466967fab4f4 --- /dev/null +++ b/structures_3d/FTRWSRDDPXURNC-UHFFFAOYSA-N.pdb @@ -0,0 +1,63 @@ +HETATM 1 C1 UNL 1 -4.152 2.315 1.822 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.698 1.407 0.715 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.602 0.987 -0.265 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.175 0.186 -1.323 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.839 -0.202 -1.413 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.912 0.206 -0.441 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.353 1.027 0.611 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.466 -0.218 -0.531 1.00 0.00 C +HETATM 9 N1 UNL 1 -0.075 -1.510 0.217 1.00 0.00 N1+ +HETATM 10 C9 UNL 1 1.384 -1.890 -0.132 1.00 0.00 C +HETATM 11 C10 UNL 1 2.452 -0.879 0.205 1.00 0.00 C +HETATM 12 C11 UNL 1 3.058 -0.872 1.470 1.00 0.00 C +HETATM 13 C12 UNL 1 4.029 0.079 1.784 1.00 0.00 C +HETATM 14 C13 UNL 1 4.415 1.024 0.836 1.00 0.00 C +HETATM 15 C14 UNL 1 3.850 1.017 -0.442 1.00 0.00 C +HETATM 16 C15 UNL 1 2.864 0.069 -0.747 1.00 0.00 C +HETATM 17 C16 UNL 1 4.261 2.047 -1.455 1.00 0.00 C +HETATM 18 C17 UNL 1 -0.963 -2.672 -0.218 1.00 0.00 C +HETATM 19 C18 UNL 1 -0.229 -1.323 1.719 1.00 0.00 C +HETATM 20 H1 UNL 1 -3.558 2.152 2.727 1.00 0.00 H +HETATM 21 H2 UNL 1 -4.049 3.360 1.514 1.00 0.00 H +HETATM 22 H3 UNL 1 -5.198 2.122 2.081 1.00 0.00 H +HETATM 23 H4 UNL 1 -5.646 1.292 -0.217 1.00 0.00 H +HETATM 24 H5 UNL 1 -4.889 -0.125 -2.084 1.00 0.00 H +HETATM 25 H6 UNL 1 -2.534 -0.813 -2.260 1.00 0.00 H +HETATM 26 H7 UNL 1 -1.648 1.391 1.357 1.00 0.00 H +HETATM 27 H8 UNL 1 0.165 0.590 -0.143 1.00 0.00 H +HETATM 28 H9 UNL 1 -0.194 -0.368 -1.584 1.00 0.00 H +HETATM 29 H10 UNL 1 1.599 -2.836 0.383 1.00 0.00 H +HETATM 30 H11 UNL 1 1.403 -2.107 -1.208 1.00 0.00 H +HETATM 31 H12 UNL 1 2.793 -1.608 2.226 1.00 0.00 H +HETATM 32 H13 UNL 1 4.495 0.082 2.768 1.00 0.00 H +HETATM 33 H14 UNL 1 5.174 1.761 1.098 1.00 0.00 H +HETATM 34 H15 UNL 1 2.429 0.073 -1.746 1.00 0.00 H +HETATM 35 H16 UNL 1 5.303 2.348 -1.306 1.00 0.00 H +HETATM 36 H17 UNL 1 4.181 1.647 -2.472 1.00 0.00 H +HETATM 37 H18 UNL 1 3.620 2.930 -1.371 1.00 0.00 H +HETATM 38 H19 UNL 1 -0.594 -3.585 0.259 1.00 0.00 H +HETATM 39 H20 UNL 1 -1.990 -2.484 0.106 1.00 0.00 H +HETATM 40 H21 UNL 1 -0.907 -2.764 -1.306 1.00 0.00 H +HETATM 41 H22 UNL 1 0.286 -0.408 2.022 1.00 0.00 H +HETATM 42 H23 UNL 1 -1.292 -1.253 1.963 1.00 0.00 H +HETATM 43 H24 UNL 1 0.201 -2.195 2.222 1.00 0.00 H +CONECT 1 2 20 21 22 +CONECT 2 3 7 7 +CONECT 3 4 4 23 +CONECT 4 5 24 +CONECT 5 6 6 25 +CONECT 6 7 8 +CONECT 7 26 +CONECT 8 9 27 28 +CONECT 9 10 18 19 +CONECT 10 11 29 30 +CONECT 11 12 12 16 +CONECT 12 13 31 +CONECT 13 14 14 32 +CONECT 14 15 33 +CONECT 15 16 16 17 +CONECT 16 34 +CONECT 17 35 36 37 +CONECT 18 38 39 40 +CONECT 19 41 42 43 +END diff --git a/structures_3d/FTRWSRDDPXURNC-UHFFFAOYSA-N.sdf b/structures_3d/FTRWSRDDPXURNC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8abcde71c44ce76b76e700d2f924d9a665a89042 --- /dev/null +++ b/structures_3d/FTRWSRDDPXURNC-UHFFFAOYSA-N.sdf @@ -0,0 +1,93 @@ + + RDKit 3D + + 43 44 0 0 0 0 0 0 0 0999 V2000 + -4.1518 2.3147 1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6977 1.4073 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6020 0.9865 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1751 0.1857 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8386 -0.2018 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9122 0.2065 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3530 1.0272 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4657 -0.2176 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0750 -1.5097 0.2174 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3838 -1.8902 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4517 -0.8793 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0582 -0.8721 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0289 0.0785 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4151 1.0245 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8495 1.0173 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8639 0.0693 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2605 2.0468 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9628 -2.6716 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2287 -1.3234 1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5582 2.1515 2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0494 3.3599 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1982 2.1218 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6463 1.2917 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8885 -0.1246 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5335 -0.8130 -2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6475 1.3910 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1653 0.5903 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1937 -0.3679 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5986 -2.8360 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4034 -2.1072 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7934 -1.6082 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4951 0.0818 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1738 1.7607 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4292 0.0732 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3026 2.3484 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1808 1.6469 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6202 2.9301 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5940 -3.5851 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9900 -2.4844 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9068 -2.7636 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2860 -0.4080 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2923 -1.2532 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2012 -2.1949 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 9 18 1 0 + 9 19 1 0 + 7 2 2 0 + 16 11 1 0 + 1 20 1 0 + 1 21 1 0 + 1 22 1 0 + 3 23 1 0 + 4 24 1 0 + 5 25 1 0 + 7 26 1 0 + 8 27 1 0 + 8 28 1 0 + 10 29 1 0 + 10 30 1 0 + 12 31 1 0 + 13 32 1 0 + 14 33 1 0 + 16 34 1 0 + 17 35 1 0 + 17 36 1 0 + 17 37 1 0 + 18 38 1 0 + 18 39 1 0 + 18 40 1 0 + 19 41 1 0 + 19 42 1 0 + 19 43 1 0 +M CHG 1 9 1 +M END diff --git a/structures_3d/FTRWSRDDPXURNC-UHFFFAOYSA-N.xyz b/structures_3d/FTRWSRDDPXURNC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6e67c3757eedc267bdf8f95d2810c7c14e37cf28 --- /dev/null +++ b/structures_3d/FTRWSRDDPXURNC-UHFFFAOYSA-N.xyz @@ -0,0 +1,45 @@ +43 + +C -4.151850 2.314697 1.821832 +C -3.697654 1.407273 0.714778 +C -4.601961 0.986547 -0.265010 +C -4.175109 0.185717 -1.322697 +C -2.838639 -0.201783 -1.412686 +C -1.912161 0.206480 -0.440938 +C -2.352972 1.027175 0.611162 +C -0.465726 -0.217553 -0.531222 +N -0.075050 -1.509678 0.217419 +C 1.383790 -1.890170 -0.132020 +C 2.451726 -0.879314 0.204813 +C 3.058194 -0.872052 1.469788 +C 4.028910 0.078516 1.783972 +C 4.415060 1.024454 0.836418 +C 3.849538 1.017337 -0.441972 +C 2.863931 0.069266 -0.747446 +C 4.260509 2.046782 -1.455333 +C -0.962838 -2.671557 -0.217693 +C -0.228663 -1.323395 1.718666 +H -3.558191 2.151544 2.727447 +H -4.049420 3.359853 1.514240 +H -5.198249 2.121767 2.080690 +H -5.646311 1.291737 -0.216521 +H -4.888520 -0.124598 -2.083809 +H -2.533548 -0.812991 -2.259752 +H -1.647502 1.390954 1.357081 +H 0.165299 0.590283 -0.142937 +H -0.193716 -0.367918 -1.583848 +H 1.598635 -2.836025 0.382640 +H 1.403410 -2.107193 -1.208181 +H 2.793368 -1.608176 2.226145 +H 4.495110 0.081828 2.767510 +H 5.173847 1.760680 1.098067 +H 2.429185 0.073168 -1.746109 +H 5.302590 2.348429 -1.306155 +H 4.180807 1.646907 -2.471645 +H 3.620177 2.930124 -1.370752 +H -0.594019 -3.585125 0.259371 +H -1.990034 -2.484393 0.106142 +H -0.906765 -2.763567 -1.306326 +H 0.285963 -0.407996 2.021770 +H -1.292309 -1.253184 1.962698 +H 0.201151 -2.194851 2.221929 diff --git a/structures_3d/FUESBOMYALLFNI-VKHMYHEASA-N.pdb b/structures_3d/FUESBOMYALLFNI-VKHMYHEASA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6b39045d9b833c21c1d805ee0422ef564e53cf68 --- /dev/null +++ b/structures_3d/FUESBOMYALLFNI-VKHMYHEASA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 N1 UNL 1 -3.343 -0.181 0.481 1.00 0.00 N +HETATM 2 C1 UNL 1 -3.015 -0.615 -0.894 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.531 -0.394 -1.214 1.00 0.00 C +HETATM 4 O1 UNL 1 -1.069 -0.547 -2.341 1.00 0.00 O +HETATM 5 N2 UNL 1 -0.771 -0.021 -0.126 1.00 0.00 N +HETATM 6 C3 UNL 1 0.694 -0.077 -0.166 1.00 0.00 C +HETATM 7 C4 UNL 1 1.264 1.090 0.629 1.00 0.00 C +HETATM 8 C5 UNL 1 2.744 1.272 0.406 1.00 0.00 C +HETATM 9 N3 UNL 1 3.130 1.553 -0.869 1.00 0.00 N +HETATM 10 O2 UNL 1 3.563 1.219 1.316 1.00 0.00 O +HETATM 11 C6 UNL 1 1.192 -1.399 0.427 1.00 0.00 C +HETATM 12 O3 UNL 1 2.329 -1.837 0.358 1.00 0.00 O +HETATM 13 O4 UNL 1 0.259 -2.069 1.141 1.00 0.00 O +HETATM 14 H1 UNL 1 -4.329 -0.386 0.652 1.00 0.00 H +HETATM 15 H2 UNL 1 -3.269 0.837 0.516 1.00 0.00 H +HETATM 16 H3 UNL 1 -3.229 -1.683 -0.998 1.00 0.00 H +HETATM 17 H4 UNL 1 -3.617 -0.048 -1.611 1.00 0.00 H +HETATM 18 H5 UNL 1 -1.223 -0.256 0.759 1.00 0.00 H +HETATM 19 H6 UNL 1 1.015 -0.057 -1.213 1.00 0.00 H +HETATM 20 H7 UNL 1 0.770 2.028 0.349 1.00 0.00 H +HETATM 21 H8 UNL 1 1.092 0.950 1.704 1.00 0.00 H +HETATM 22 H9 UNL 1 4.116 1.721 -1.026 1.00 0.00 H +HETATM 23 H10 UNL 1 2.486 1.760 -1.620 1.00 0.00 H +HETATM 24 H11 UNL 1 0.740 -2.861 1.463 1.00 0.00 H +CONECT 1 2 14 15 +CONECT 2 3 16 17 +CONECT 3 4 4 5 +CONECT 5 6 18 +CONECT 6 7 11 19 +CONECT 7 8 20 21 +CONECT 8 9 10 10 +CONECT 9 22 23 +CONECT 11 12 12 13 +CONECT 13 24 +END diff --git a/structures_3d/FUESBOMYALLFNI-VKHMYHEASA-N.sdf b/structures_3d/FUESBOMYALLFNI-VKHMYHEASA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..56371c75659fe878b28c53bb679183d6fba8b240 --- /dev/null +++ b/structures_3d/FUESBOMYALLFNI-VKHMYHEASA-N.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 24 23 0 0 0 0 0 0 0 0999 V2000 + -3.3434 -0.1812 0.4811 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0152 -0.6147 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5307 -0.3944 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0694 -0.5469 -2.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7710 -0.0211 -0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6942 -0.0769 -0.1658 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2641 1.0896 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7442 1.2725 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1298 1.5535 -0.8686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5634 1.2190 1.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1923 -1.3994 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3293 -1.8372 0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2590 -2.0691 1.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3286 -0.3865 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2686 0.8374 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2286 -1.6826 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6172 -0.0483 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2231 -0.2557 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0148 -0.0570 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7701 2.0285 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0921 0.9502 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1162 1.7209 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4863 1.7603 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7402 -2.8608 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 6 11 1 0 + 11 12 2 0 + 11 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 2 17 1 0 + 5 18 1 0 + 6 19 1 6 + 7 20 1 0 + 7 21 1 0 + 9 22 1 0 + 9 23 1 0 + 13 24 1 0 +M END diff --git a/structures_3d/FUESBOMYALLFNI-VKHMYHEASA-N.xyz b/structures_3d/FUESBOMYALLFNI-VKHMYHEASA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..db07f80d53749cbd3e7db796cc3863a5d718559a --- /dev/null +++ b/structures_3d/FUESBOMYALLFNI-VKHMYHEASA-N.xyz @@ -0,0 +1,26 @@ +24 + +N -3.343382 -0.181181 0.481067 +C -3.015226 -0.614691 -0.894057 +C -1.530721 -0.394415 -1.213908 +O -1.069398 -0.546887 -2.340720 +N -0.771021 -0.021113 -0.126078 +C 0.694153 -0.076896 -0.165802 +C 1.264124 1.089612 0.629353 +C 2.744204 1.272464 0.406414 +N 3.129782 1.553496 -0.868613 +O 3.563416 1.218987 1.316439 +C 1.192272 -1.399358 0.427414 +O 2.329293 -1.837223 0.357782 +O 0.259033 -2.069076 1.140529 +H -4.328586 -0.386499 0.651970 +H -3.268571 0.837385 0.515882 +H -3.228623 -1.682644 -0.997532 +H -3.617225 -0.048341 -1.610806 +H -1.223142 -0.255673 0.758871 +H 1.014825 -0.056967 -1.212605 +H 0.770072 2.028469 0.348743 +H 1.092063 0.950216 1.704110 +H 4.116185 1.720909 -1.025673 +H 2.486295 1.760250 -1.620403 +H 0.740178 -2.860823 1.463317 diff --git a/structures_3d/FUKSLCXVXNNQLX-UHFFFAOYSA-M.pdb b/structures_3d/FUKSLCXVXNNQLX-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..984591b345f1c7ac576dfdb69a9c0257c2d7e1c2 --- /dev/null +++ b/structures_3d/FUKSLCXVXNNQLX-UHFFFAOYSA-M.pdb @@ -0,0 +1,61 @@ +HETATM 1 NA1 UNL 1 7.192 0.558 -2.875 1.00 0.00 NA +HETATM 2 O1 UNL 1 6.198 -0.112 -1.188 1.00 0.00 O +HETATM 3 C1 UNL 1 4.858 -0.569 -1.255 1.00 0.00 C +HETATM 4 O2 UNL 1 4.279 -0.564 -2.376 1.00 0.00 O +HETATM 5 C2 UNL 1 4.212 -1.023 0.005 1.00 0.00 C +HETATM 6 C3 UNL 1 2.884 -0.359 0.120 1.00 0.00 C +HETATM 7 C4 UNL 1 2.156 -0.708 1.402 1.00 0.00 C +HETATM 8 C5 UNL 1 0.885 0.060 1.354 1.00 0.00 C +HETATM 9 C6 UNL 1 0.854 1.270 2.062 1.00 0.00 C +HETATM 10 C7 UNL 1 -0.263 2.090 2.043 1.00 0.00 C +HETATM 11 C8 UNL 1 -1.353 1.668 1.295 1.00 0.00 C +HETATM 12 C9 UNL 1 -1.324 0.477 0.601 1.00 0.00 C +HETATM 13 C10 UNL 1 -0.213 -0.331 0.625 1.00 0.00 C +HETATM 14 C11 UNL 1 -0.181 -1.533 -0.069 1.00 0.00 C +HETATM 15 C12 UNL 1 -1.296 -1.906 -0.797 1.00 0.00 C +HETATM 16 C13 UNL 1 -2.436 -1.116 -0.848 1.00 0.00 C +HETATM 17 C14 UNL 1 -2.430 0.084 -0.135 1.00 0.00 C +HETATM 18 C15 UNL 1 -3.563 0.877 -0.180 1.00 0.00 C +HETATM 19 C16 UNL 1 -3.611 2.092 0.519 1.00 0.00 C +HETATM 20 C17 UNL 1 -2.500 2.460 1.244 1.00 0.00 C +HETATM 21 C18 UNL 1 -4.658 0.474 -0.919 1.00 0.00 C +HETATM 22 C19 UNL 1 -4.673 -0.724 -1.636 1.00 0.00 C +HETATM 23 C20 UNL 1 -3.544 -1.512 -1.589 1.00 0.00 C +HETATM 24 H1 UNL 1 4.150 -2.132 0.005 1.00 0.00 H +HETATM 25 H2 UNL 1 4.875 -0.753 0.838 1.00 0.00 H +HETATM 26 H3 UNL 1 2.261 -0.681 -0.728 1.00 0.00 H +HETATM 27 H4 UNL 1 3.027 0.729 0.056 1.00 0.00 H +HETATM 28 H5 UNL 1 2.761 -0.305 2.258 1.00 0.00 H +HETATM 29 H6 UNL 1 2.029 -1.780 1.443 1.00 0.00 H +HETATM 30 H7 UNL 1 1.720 1.594 2.644 1.00 0.00 H +HETATM 31 H8 UNL 1 -0.258 3.002 2.590 1.00 0.00 H +HETATM 32 H9 UNL 1 0.679 -2.197 -0.049 1.00 0.00 H +HETATM 33 H10 UNL 1 -1.240 -2.857 -1.332 1.00 0.00 H +HETATM 34 H11 UNL 1 -4.466 2.736 0.506 1.00 0.00 H +HETATM 35 H12 UNL 1 -2.461 3.389 1.817 1.00 0.00 H +HETATM 36 H13 UNL 1 -5.561 1.091 -0.965 1.00 0.00 H +HETATM 37 H14 UNL 1 -5.537 -1.035 -2.216 1.00 0.00 H +HETATM 38 H15 UNL 1 -3.452 -2.456 -2.106 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 24 25 +CONECT 6 7 26 27 +CONECT 7 8 28 29 +CONECT 8 9 13 13 +CONECT 9 10 10 30 +CONECT 10 11 31 +CONECT 11 12 20 20 +CONECT 12 13 17 17 +CONECT 13 14 +CONECT 14 15 15 32 +CONECT 15 16 33 +CONECT 16 17 23 23 +CONECT 17 18 +CONECT 18 19 19 21 +CONECT 19 20 34 +CONECT 20 35 +CONECT 21 22 22 36 +CONECT 22 23 37 +CONECT 23 38 +END diff --git a/structures_3d/FUKSLCXVXNNQLX-UHFFFAOYSA-M.sdf b/structures_3d/FUKSLCXVXNNQLX-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..349fd64a9286c1053b919a7e1ee110409292534e --- /dev/null +++ b/structures_3d/FUKSLCXVXNNQLX-UHFFFAOYSA-M.sdf @@ -0,0 +1,84 @@ + + RDKit 3D + + 38 41 0 0 0 0 0 0 0 0999 V2000 + 7.1916 0.5579 -2.8751 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1980 -0.1116 -1.1878 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8578 -0.5690 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2793 -0.5644 -2.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2115 -1.0228 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8845 -0.3585 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1564 -0.7077 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8848 0.0596 1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8544 1.2702 2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2634 2.0897 2.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3535 1.6680 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3236 0.4772 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2134 -0.3306 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1806 -1.5330 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2959 -1.9061 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4357 -1.1163 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4296 0.0844 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5629 0.8774 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6110 2.0919 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4995 2.4599 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6583 0.4740 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6733 -0.7237 -1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5444 -1.5115 -1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1500 -2.1321 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8749 -0.7534 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2607 -0.6809 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0269 0.7294 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7614 -0.3053 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0287 -1.7800 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7204 1.5944 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2580 3.0020 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6789 -2.1969 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2398 -2.8572 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4662 2.7357 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4610 3.3893 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5610 1.0906 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5373 -1.0349 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4517 -2.4557 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 2 0 + 22 23 1 0 + 13 8 2 0 + 23 16 2 0 + 20 11 2 0 + 17 12 2 0 + 5 24 1 0 + 5 25 1 0 + 6 26 1 0 + 6 27 1 0 + 7 28 1 0 + 7 29 1 0 + 9 30 1 0 + 10 31 1 0 + 14 32 1 0 + 15 33 1 0 + 19 34 1 0 + 20 35 1 0 + 21 36 1 0 + 22 37 1 0 + 23 38 1 0 +M END diff --git a/structures_3d/FUKSLCXVXNNQLX-UHFFFAOYSA-M.xyz b/structures_3d/FUKSLCXVXNNQLX-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6bc2fd9f4f74642966acf92d4cb2f4fdcfc70a9e --- /dev/null +++ b/structures_3d/FUKSLCXVXNNQLX-UHFFFAOYSA-M.xyz @@ -0,0 +1,40 @@ +38 + +Na 7.191636 0.557926 -2.875092 +O 6.198025 -0.111647 -1.187802 +C 4.857839 -0.568991 -1.254630 +O 4.279344 -0.564376 -2.375850 +C 4.211516 -1.022786 0.004984 +C 2.884483 -0.358514 0.119554 +C 2.156352 -0.707698 1.402176 +C 0.884774 0.059551 1.353592 +C 0.854366 1.270155 2.062143 +C -0.263433 2.089747 2.043118 +C -1.353459 1.667971 1.295485 +C -1.323641 0.477195 0.600791 +C -0.213405 -0.330630 0.624957 +C -0.180618 -1.533002 -0.069195 +C -1.295870 -1.906106 -0.796570 +C -2.435673 -1.116265 -0.848216 +C -2.429554 0.084437 -0.135089 +C -3.562866 0.877445 -0.180053 +C -3.610954 2.091902 0.519420 +C -2.499520 2.459857 1.244004 +C -4.658287 0.474045 -0.918677 +C -4.673336 -0.723729 -1.636218 +C -3.544362 -1.511531 -1.588576 +H 4.149955 -2.132118 0.005209 +H 4.874858 -0.753403 0.838400 +H 2.260660 -0.680883 -0.727757 +H 3.026851 0.729419 0.056128 +H 2.761400 -0.305280 2.258191 +H 2.028707 -1.779962 1.443457 +H 1.720432 1.594449 2.643990 +H -0.258035 3.002018 2.590472 +H 0.678872 -2.196896 -0.049180 +H -1.239838 -2.857232 -1.331797 +H -4.466231 2.735662 0.505685 +H -2.461015 3.389268 1.817369 +H -5.560997 1.090607 -0.965491 +H -5.537312 -1.034950 -2.215772 +H -3.451664 -2.455658 -2.105623 diff --git a/structures_3d/FUORNAZLBFNKKX-UHFFFAOYSA-N.pdb b/structures_3d/FUORNAZLBFNKKX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6395f4e3d3cfb25a88721efdb6542b81c5b2ee44 --- /dev/null +++ b/structures_3d/FUORNAZLBFNKKX-UHFFFAOYSA-N.pdb @@ -0,0 +1,85 @@ +HETATM 1 C1 UNL 1 -3.529 -0.062 0.430 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.491 1.035 0.399 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.566 0.912 -0.813 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.644 2.122 -0.994 1.00 0.00 C +HETATM 5 C5 UNL 1 0.384 2.338 0.122 1.00 0.00 C +HETATM 6 C6 UNL 1 1.451 1.246 0.257 1.00 0.00 C +HETATM 7 C7 UNL 1 2.347 1.124 -0.976 1.00 0.00 C +HETATM 8 C8 UNL 1 3.545 0.238 -0.723 1.00 0.00 C +HETATM 9 O1 UNL 1 3.730 -0.470 0.257 1.00 0.00 O +HETATM 10 O2 UNL 1 4.427 0.335 -1.761 1.00 0.00 O +HETATM 11 C9 UNL 1 5.566 -0.539 -1.664 1.00 0.00 C +HETATM 12 C10 UNL 1 6.598 -0.004 -0.654 1.00 0.00 C +HETATM 13 N1 UNL 1 7.468 -1.088 0.015 1.00 0.00 N1+ +HETATM 14 C11 UNL 1 8.530 -0.384 0.867 1.00 0.00 C +HETATM 15 C12 UNL 1 8.176 -1.957 -1.013 1.00 0.00 C +HETATM 16 C13 UNL 1 6.619 -1.957 0.945 1.00 0.00 C +HETATM 17 O3 UNL 1 -3.520 -1.074 -0.255 1.00 0.00 O +HETATM 18 O4 UNL 1 -4.505 0.247 1.332 1.00 0.00 O +HETATM 19 C14 UNL 1 -5.441 -0.801 1.643 1.00 0.00 C +HETATM 20 C15 UNL 1 -6.897 -0.344 1.465 1.00 0.00 C +HETATM 21 N2 UNL 1 -7.404 -0.233 0.006 1.00 0.00 N1+ +HETATM 22 C16 UNL 1 -8.910 0.058 0.061 1.00 0.00 C +HETATM 23 C17 UNL 1 -7.198 -1.532 -0.766 1.00 0.00 C +HETATM 24 C18 UNL 1 -6.736 0.912 -0.740 1.00 0.00 C +HETATM 25 H1 UNL 1 -3.014 1.997 0.359 1.00 0.00 H +HETATM 26 H2 UNL 1 -1.918 0.979 1.329 1.00 0.00 H +HETATM 27 H3 UNL 1 -2.177 0.815 -1.719 1.00 0.00 H +HETATM 28 H4 UNL 1 -0.979 -0.011 -0.746 1.00 0.00 H +HETATM 29 H5 UNL 1 -0.127 2.032 -1.956 1.00 0.00 H +HETATM 30 H6 UNL 1 -1.263 3.025 -1.070 1.00 0.00 H +HETATM 31 H7 UNL 1 0.888 3.296 -0.057 1.00 0.00 H +HETATM 32 H8 UNL 1 -0.133 2.447 1.083 1.00 0.00 H +HETATM 33 H9 UNL 1 0.985 0.279 0.478 1.00 0.00 H +HETATM 34 H10 UNL 1 2.072 1.488 1.129 1.00 0.00 H +HETATM 35 H11 UNL 1 2.716 2.116 -1.258 1.00 0.00 H +HETATM 36 H12 UNL 1 1.786 0.699 -1.814 1.00 0.00 H +HETATM 37 H13 UNL 1 6.021 -0.583 -2.659 1.00 0.00 H +HETATM 38 H14 UNL 1 5.216 -1.551 -1.441 1.00 0.00 H +HETATM 39 H15 UNL 1 6.128 0.567 0.154 1.00 0.00 H +HETATM 40 H16 UNL 1 7.283 0.680 -1.171 1.00 0.00 H +HETATM 41 H17 UNL 1 9.138 -1.146 1.362 1.00 0.00 H +HETATM 42 H18 UNL 1 9.150 0.231 0.208 1.00 0.00 H +HETATM 43 H19 UNL 1 8.020 0.240 1.608 1.00 0.00 H +HETATM 44 H20 UNL 1 8.746 -1.306 -1.682 1.00 0.00 H +HETATM 45 H21 UNL 1 8.845 -2.643 -0.484 1.00 0.00 H +HETATM 46 H22 UNL 1 7.428 -2.524 -1.573 1.00 0.00 H +HETATM 47 H23 UNL 1 6.104 -1.305 1.656 1.00 0.00 H +HETATM 48 H24 UNL 1 5.903 -2.527 0.349 1.00 0.00 H +HETATM 49 H25 UNL 1 7.287 -2.644 1.474 1.00 0.00 H +HETATM 50 H26 UNL 1 -5.290 -1.017 2.707 1.00 0.00 H +HETATM 51 H27 UNL 1 -5.241 -1.739 1.116 1.00 0.00 H +HETATM 52 H28 UNL 1 -7.049 0.642 1.920 1.00 0.00 H +HETATM 53 H29 UNL 1 -7.556 -1.068 1.958 1.00 0.00 H +HETATM 54 H30 UNL 1 -9.059 0.993 0.609 1.00 0.00 H +HETATM 55 H31 UNL 1 -9.404 -0.774 0.571 1.00 0.00 H +HETATM 56 H32 UNL 1 -9.285 0.152 -0.964 1.00 0.00 H +HETATM 57 H33 UNL 1 -7.698 -1.442 -1.735 1.00 0.00 H +HETATM 58 H34 UNL 1 -6.130 -1.691 -0.921 1.00 0.00 H +HETATM 59 H35 UNL 1 -7.636 -2.350 -0.185 1.00 0.00 H +HETATM 60 H36 UNL 1 -5.697 0.653 -0.939 1.00 0.00 H +HETATM 61 H37 UNL 1 -7.257 1.056 -1.691 1.00 0.00 H +HETATM 62 H38 UNL 1 -6.805 1.814 -0.128 1.00 0.00 H +CONECT 1 2 17 17 18 +CONECT 2 3 25 26 +CONECT 3 4 27 28 +CONECT 4 5 29 30 +CONECT 5 6 31 32 +CONECT 6 7 33 34 +CONECT 7 8 35 36 +CONECT 8 9 9 10 +CONECT 10 11 +CONECT 11 12 37 38 +CONECT 12 13 39 40 +CONECT 13 14 15 16 +CONECT 14 41 42 43 +CONECT 15 44 45 46 +CONECT 16 47 48 49 +CONECT 18 19 +CONECT 19 20 50 51 +CONECT 20 21 52 53 +CONECT 21 22 23 24 +CONECT 22 54 55 56 +CONECT 23 57 58 59 +CONECT 24 60 61 62 +END diff --git a/structures_3d/FUORNAZLBFNKKX-UHFFFAOYSA-N.sdf b/structures_3d/FUORNAZLBFNKKX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8f6949d56b775dee2e873a27450a175a2e97edef --- /dev/null +++ b/structures_3d/FUORNAZLBFNKKX-UHFFFAOYSA-N.sdf @@ -0,0 +1,129 @@ + + RDKit 3D + + 62 61 0 0 0 0 0 0 0 0999 V2000 + -3.5291 -0.0622 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4906 1.0354 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5655 0.9119 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6436 2.1220 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3836 2.3379 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4507 1.2461 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3466 1.1237 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5447 0.2380 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7301 -0.4696 0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4274 0.3354 -1.7614 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5663 -0.5391 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5984 -0.0038 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4680 -1.0877 0.0153 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5296 -0.3841 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1762 -1.9573 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6192 -1.9575 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5204 -1.0739 -0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5052 0.2472 1.3325 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4405 -0.8009 1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8974 -0.3441 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4037 -0.2334 0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9096 0.0578 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1984 -1.5323 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7360 0.9117 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0142 1.9966 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9177 0.9789 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1773 0.8147 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9787 -0.0109 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1274 2.0318 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2629 3.0251 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8878 3.2964 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1326 2.4474 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9850 0.2793 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0716 1.4883 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7156 2.1156 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7862 0.6988 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0208 -0.5825 -2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2164 -1.5514 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1276 0.5668 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2834 0.6801 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1384 -1.1464 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1500 0.2305 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0205 0.2398 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7457 -1.3058 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8447 -2.6432 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4283 -2.5242 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1041 -1.3052 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9034 -2.5274 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2869 -2.6436 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2904 -1.0173 2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2413 -1.7386 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0487 0.6418 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5564 -1.0678 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0587 0.9925 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4036 -0.7740 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2850 0.1517 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6978 -1.4416 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1296 -1.6907 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6355 -2.3499 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6969 0.6528 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2574 1.0561 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8054 1.8143 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 1 0 + 13 16 1 0 + 1 17 2 0 + 1 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 21 23 1 0 + 21 24 1 0 + 2 25 1 0 + 2 26 1 0 + 3 27 1 0 + 3 28 1 0 + 4 29 1 0 + 4 30 1 0 + 5 31 1 0 + 5 32 1 0 + 6 33 1 0 + 6 34 1 0 + 7 35 1 0 + 7 36 1 0 + 11 37 1 0 + 11 38 1 0 + 12 39 1 0 + 12 40 1 0 + 14 41 1 0 + 14 42 1 0 + 14 43 1 0 + 15 44 1 0 + 15 45 1 0 + 15 46 1 0 + 16 47 1 0 + 16 48 1 0 + 16 49 1 0 + 19 50 1 0 + 19 51 1 0 + 20 52 1 0 + 20 53 1 0 + 22 54 1 0 + 22 55 1 0 + 22 56 1 0 + 23 57 1 0 + 23 58 1 0 + 23 59 1 0 + 24 60 1 0 + 24 61 1 0 + 24 62 1 0 +M CHG 2 13 1 21 1 +M END diff --git a/structures_3d/FUORNAZLBFNKKX-UHFFFAOYSA-N.xyz b/structures_3d/FUORNAZLBFNKKX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..31fbed4513a7ec065ff442dac3392aa40edb207a --- /dev/null +++ b/structures_3d/FUORNAZLBFNKKX-UHFFFAOYSA-N.xyz @@ -0,0 +1,64 @@ +62 + +C -3.529091 -0.062216 0.429783 +C -2.490591 1.035358 0.398897 +C -1.565525 0.911944 -0.812862 +C -0.643613 2.121990 -0.993620 +C 0.383645 2.337870 0.122488 +C 1.450724 1.246051 0.256908 +C 2.346618 1.123669 -0.976285 +C 3.544684 0.237955 -0.723305 +O 3.730138 -0.469611 0.257309 +O 4.427436 0.335423 -1.761372 +C 5.566322 -0.539140 -1.663594 +C 6.598398 -0.003784 -0.654060 +N 7.467952 -1.087651 0.015326 +C 8.529631 -0.384104 0.867380 +C 8.176237 -1.957266 -1.012864 +C 6.619159 -1.957495 0.945476 +O -3.520395 -1.073893 -0.254523 +O -4.505169 0.247222 1.332481 +C -5.440518 -0.800902 1.642820 +C -6.897363 -0.344131 1.465309 +N -7.403683 -0.233389 0.005631 +C -8.909610 0.057797 0.060591 +C -7.198372 -1.532274 -0.765597 +C -6.736009 0.911687 -0.740356 +H -3.014187 1.996637 0.359089 +H -1.917692 0.978863 1.329258 +H -2.177279 0.814655 -1.719046 +H -0.978672 -0.010890 -0.745861 +H -0.127417 2.031806 -1.956249 +H -1.262910 3.025052 -1.069516 +H 0.887803 3.296437 -0.057177 +H -0.132623 2.447368 1.083239 +H 0.985031 0.279273 0.478125 +H 2.071585 1.488258 1.128793 +H 2.715640 2.115621 -1.258300 +H 1.786213 0.698849 -1.814495 +H 6.020849 -0.582528 -2.659427 +H 5.216448 -1.551392 -1.441283 +H 6.127620 0.566797 0.154468 +H 7.283395 0.680097 -1.170720 +H 9.138358 -1.146365 1.362201 +H 9.150048 0.230549 0.207975 +H 8.020499 0.239815 1.608338 +H 8.745719 -1.305820 -1.681944 +H 8.844667 -2.643196 -0.484490 +H 7.428334 -2.524216 -1.572552 +H 6.104059 -1.305162 1.656347 +H 5.903407 -2.527367 0.349238 +H 7.286929 -2.643644 1.473589 +H -5.290428 -1.017299 2.707101 +H -5.241336 -1.738556 1.115727 +H -7.048710 0.641751 1.920036 +H -7.556422 -1.067804 1.958428 +H -9.058713 0.992537 0.609314 +H -9.403632 -0.773984 0.571338 +H -9.285002 0.151747 -0.963696 +H -7.697804 -1.441625 -1.734643 +H -6.129566 -1.690735 -0.920962 +H -7.635542 -2.349888 -0.185353 +H -5.696898 0.652819 -0.938915 +H -7.257407 1.056130 -1.691040 +H -6.805366 1.814300 -0.128014 diff --git a/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-M.pdb b/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e282ffd0d6b97eb059db30d6be2367b5c4503f2e --- /dev/null +++ b/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-M.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 -3.011 -0.163 0.186 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.702 0.536 -0.147 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.496 -0.327 0.224 1.00 0.00 C +HETATM 4 C4 UNL 1 0.818 0.379 -0.112 1.00 0.00 C +HETATM 5 C5 UNL 1 2.023 -0.481 0.258 1.00 0.00 C +HETATM 6 C6 UNL 1 3.389 0.144 -0.043 1.00 0.00 C +HETATM 7 O1 UNL 1 4.371 -0.588 0.273 1.00 0.00 O +HETATM 8 O2 UNL 1 3.384 1.295 -0.560 1.00 0.00 O1- +HETATM 9 H1 UNL 1 -3.859 0.472 -0.088 1.00 0.00 H +HETATM 10 H2 UNL 1 -3.102 -1.106 -0.362 1.00 0.00 H +HETATM 11 H3 UNL 1 -3.079 -0.378 1.257 1.00 0.00 H +HETATM 12 H4 UNL 1 -1.657 1.490 0.391 1.00 0.00 H +HETATM 13 H5 UNL 1 -1.680 0.766 -1.218 1.00 0.00 H +HETATM 14 H6 UNL 1 -0.549 -1.282 -0.314 1.00 0.00 H +HETATM 15 H7 UNL 1 -0.526 -0.558 1.296 1.00 0.00 H +HETATM 16 H8 UNL 1 0.846 0.612 -1.183 1.00 0.00 H +HETATM 17 H9 UNL 1 0.869 1.335 0.424 1.00 0.00 H +HETATM 18 H10 UNL 1 1.970 -1.435 -0.282 1.00 0.00 H +HETATM 19 H11 UNL 1 1.992 -0.711 1.330 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 12 13 +CONECT 3 4 14 15 +CONECT 4 5 16 17 +CONECT 5 6 18 19 +CONECT 6 7 7 8 +END diff --git a/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-M.sdf b/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a2cc9382e5bf3c4143e2085c51180b77bc437a28 --- /dev/null +++ b/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-M.sdf @@ -0,0 +1,43 @@ + + RDKit 3D + + 19 18 0 0 0 0 0 0 0 0999 V2000 + -3.0108 -0.1625 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7020 0.5360 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4964 -0.3273 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8182 0.3789 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0227 -0.4810 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3889 0.1441 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3712 -0.5885 0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3840 1.2946 -0.5599 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8594 0.4724 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1022 -1.1060 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0792 -0.3785 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6568 1.4899 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6796 0.7664 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5488 -1.2818 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5260 -0.5583 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8458 0.6124 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8686 1.3349 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9696 -1.4350 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9924 -0.7106 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 +M CHG 1 8 -1 +M END diff --git a/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-M.xyz b/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..78caf7799151fbab44ab192fa3e2d8a7ed76893e --- /dev/null +++ b/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-M.xyz @@ -0,0 +1,21 @@ +19 + +C -3.010839 -0.162532 0.185702 +C -1.702019 0.535988 -0.146819 +C -0.496425 -0.327314 0.224140 +C 0.818187 0.378911 -0.111934 +C 2.022717 -0.481022 0.257528 +C 3.388919 0.144113 -0.042822 +O 4.371172 -0.588463 0.272542 +O 3.383981 1.294589 -0.559875 +H -3.859420 0.472367 -0.087655 +H -3.102158 -1.106007 -0.361885 +H -3.079225 -0.378474 1.256696 +H -1.656803 1.489948 0.391345 +H -1.679612 0.766429 -1.218313 +H -0.548847 -1.281821 -0.313675 +H -0.526033 -0.558292 1.295984 +H 0.845818 0.612377 -1.183476 +H 0.868598 1.334866 0.423865 +H 1.969576 -1.435038 -0.281686 +H 1.992413 -0.710626 1.329949 diff --git a/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-N.pdb b/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f7880d7da7c51c94f14b6142b10cc1436aefdeda --- /dev/null +++ b/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-N.pdb @@ -0,0 +1,28 @@ +HETATM 1 C1 UNL 1 -2.086 -0.002 1.189 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.794 -0.707 -0.126 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.020 0.157 -1.124 1.00 0.00 C +HETATM 4 C4 UNL 1 0.353 0.644 -0.652 1.00 0.00 C +HETATM 5 C5 UNL 1 1.315 -0.490 -0.318 1.00 0.00 C +HETATM 6 C6 UNL 1 2.689 0.045 -0.035 1.00 0.00 C +HETATM 7 O1 UNL 1 3.649 0.004 -0.786 1.00 0.00 O +HETATM 8 O2 UNL 1 2.787 0.615 1.180 1.00 0.00 O +HETATM 9 H1 UNL 1 -1.167 0.199 1.748 1.00 0.00 H +HETATM 10 H2 UNL 1 -2.725 -0.630 1.818 1.00 0.00 H +HETATM 11 H3 UNL 1 -2.604 0.947 1.020 1.00 0.00 H +HETATM 12 H4 UNL 1 -2.747 -0.993 -0.587 1.00 0.00 H +HETATM 13 H5 UNL 1 -1.254 -1.640 0.070 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.628 1.033 -1.382 1.00 0.00 H +HETATM 15 H7 UNL 1 -0.894 -0.414 -2.053 1.00 0.00 H +HETATM 16 H8 UNL 1 0.241 1.308 0.213 1.00 0.00 H +HETATM 17 H9 UNL 1 0.789 1.264 -1.446 1.00 0.00 H +HETATM 18 H10 UNL 1 0.984 -1.068 0.551 1.00 0.00 H +HETATM 19 H11 UNL 1 1.394 -1.192 -1.157 1.00 0.00 H +HETATM 20 H12 UNL 1 3.718 0.919 1.226 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 12 13 +CONECT 3 4 14 15 +CONECT 4 5 16 17 +CONECT 5 6 18 19 +CONECT 6 7 7 8 +CONECT 8 20 +END diff --git a/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-N.sdf b/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..841d777da8008c396f090a9be754f900796b7b12 --- /dev/null +++ b/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-N.sdf @@ -0,0 +1,44 @@ + + RDKit 3D + + 20 19 0 0 0 0 0 0 0 0999 V2000 + -2.0857 -0.0020 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7938 -0.7069 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0195 0.1571 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3529 0.6440 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3152 -0.4901 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6893 0.0446 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6488 0.0044 -0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7874 0.6154 1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1673 0.1994 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7249 -0.6300 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6044 0.9469 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7472 -0.9935 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2541 -1.6398 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6279 1.0330 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8938 -0.4138 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2406 1.3080 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7889 1.2640 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9837 -1.0679 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3935 -1.1919 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7182 0.9189 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 8 20 1 0 +M END diff --git a/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-N.xyz b/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4af1704eceab017137a801a00710bac882d1c538 --- /dev/null +++ b/structures_3d/FUZZWVXGSFPDMH-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C -2.085662 -0.001977 1.189232 +C -1.793809 -0.706931 -0.126102 +C -1.019538 0.157054 -1.124456 +C 0.352884 0.644047 -0.652228 +C 1.315230 -0.490104 -0.318212 +C 2.689301 0.044642 -0.034999 +O 3.648827 0.004436 -0.786188 +O 2.787366 0.615366 1.180165 +H -1.167278 0.199420 1.748489 +H -2.724947 -0.630015 1.818031 +H -2.604362 0.946892 1.020083 +H -2.747171 -0.993475 -0.586525 +H -1.254105 -1.639759 0.070416 +H -1.627886 1.032988 -1.382335 +H -0.893764 -0.413820 -2.052922 +H 0.240604 1.308022 0.213028 +H 0.788865 1.264045 -1.446462 +H 0.983688 -1.067865 0.551076 +H 1.393507 -1.191887 -1.156504 +H 3.718249 0.918924 1.225505 diff --git a/structures_3d/FVAUCKIRQBBSSJ-UHFFFAOYSA-M.pdb b/structures_3d/FVAUCKIRQBBSSJ-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d81cc9d87f34e2e03a673636ecb4385b8c0ba820 --- /dev/null +++ b/structures_3d/FVAUCKIRQBBSSJ-UHFFFAOYSA-M.pdb @@ -0,0 +1,2 @@ +HETATM 1 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +END diff --git a/structures_3d/FVAUCKIRQBBSSJ-UHFFFAOYSA-M.sdf b/structures_3d/FVAUCKIRQBBSSJ-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f04e916d7e561ed8125425d622e8a62e90c77391 --- /dev/null +++ b/structures_3d/FVAUCKIRQBBSSJ-UHFFFAOYSA-M.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/FVAUCKIRQBBSSJ-UHFFFAOYSA-M.xyz b/structures_3d/FVAUCKIRQBBSSJ-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..88eb44aa340685899073a8fe3f7488356b366e16 --- /dev/null +++ b/structures_3d/FVAUCKIRQBBSSJ-UHFFFAOYSA-M.xyz @@ -0,0 +1,3 @@ +1 + +Na 0.000000 0.000000 0.000000 diff --git a/structures_3d/FVFWICRKDMTBSF-UHFFFAOYSA-N.pdb b/structures_3d/FVFWICRKDMTBSF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b3c22ccefe54630aa01497a2495a2bc95f404f68 --- /dev/null +++ b/structures_3d/FVFWICRKDMTBSF-UHFFFAOYSA-N.pdb @@ -0,0 +1,59 @@ +HETATM 1 C1 UNL 1 1.566 -3.294 -0.918 1.00 0.00 C +HETATM 2 C2 UNL 1 0.109 -2.891 -0.754 1.00 0.00 C +HETATM 3 N1 UNL 1 -0.118 -1.375 -0.527 1.00 0.00 N1+ +HETATM 4 C3 UNL 1 0.447 -0.954 0.862 1.00 0.00 C +HETATM 5 C4 UNL 1 1.429 0.190 0.902 1.00 0.00 C +HETATM 6 C5 UNL 1 0.985 1.519 0.985 1.00 0.00 C +HETATM 7 C6 UNL 1 1.898 2.575 1.001 1.00 0.00 C +HETATM 8 C7 UNL 1 3.264 2.319 0.939 1.00 0.00 C +HETATM 9 C8 UNL 1 3.722 1.006 0.866 1.00 0.00 C +HETATM 10 C9 UNL 1 2.812 -0.052 0.849 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.669 -1.188 -0.549 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.234 0.194 -0.326 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.333 1.114 -1.382 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.864 2.388 -1.170 1.00 0.00 C +HETATM 15 C14 UNL 1 -3.319 2.754 0.093 1.00 0.00 C +HETATM 16 C15 UNL 1 -3.255 1.845 1.145 1.00 0.00 C +HETATM 17 C16 UNL 1 -2.723 0.571 0.936 1.00 0.00 C +HETATM 18 C17 UNL 1 0.496 -0.587 -1.682 1.00 0.00 C +HETATM 19 H1 UNL 1 1.631 -4.384 -1.005 1.00 0.00 H +HETATM 20 H2 UNL 1 2.007 -2.879 -1.829 1.00 0.00 H +HETATM 21 H3 UNL 1 2.183 -3.003 -0.066 1.00 0.00 H +HETATM 22 H4 UNL 1 -0.448 -3.170 -1.657 1.00 0.00 H +HETATM 23 H5 UNL 1 -0.337 -3.412 0.102 1.00 0.00 H +HETATM 24 H6 UNL 1 0.913 -1.839 1.309 1.00 0.00 H +HETATM 25 H7 UNL 1 -0.397 -0.740 1.524 1.00 0.00 H +HETATM 26 H8 UNL 1 -0.074 1.757 1.042 1.00 0.00 H +HETATM 27 H9 UNL 1 1.543 3.602 1.068 1.00 0.00 H +HETATM 28 H10 UNL 1 3.974 3.143 0.959 1.00 0.00 H +HETATM 29 H11 UNL 1 4.792 0.810 0.830 1.00 0.00 H +HETATM 30 H12 UNL 1 3.205 -1.066 0.802 1.00 0.00 H +HETATM 31 H13 UNL 1 -2.017 -1.560 -1.522 1.00 0.00 H +HETATM 32 H14 UNL 1 -2.070 -1.874 0.209 1.00 0.00 H +HETATM 33 H15 UNL 1 -2.015 0.853 -2.389 1.00 0.00 H +HETATM 34 H16 UNL 1 -2.936 3.095 -1.995 1.00 0.00 H +HETATM 35 H17 UNL 1 -3.740 3.745 0.254 1.00 0.00 H +HETATM 36 H18 UNL 1 -3.632 2.128 2.126 1.00 0.00 H +HETATM 37 H19 UNL 1 -2.709 -0.122 1.776 1.00 0.00 H +HETATM 38 H20 UNL 1 1.577 -0.742 -1.695 1.00 0.00 H +HETATM 39 H21 UNL 1 0.283 0.475 -1.560 1.00 0.00 H +HETATM 40 H22 UNL 1 0.058 -0.952 -2.616 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 22 23 +CONECT 3 4 11 18 +CONECT 4 5 24 25 +CONECT 5 6 6 10 +CONECT 6 7 26 +CONECT 7 8 8 27 +CONECT 8 9 28 +CONECT 9 10 10 29 +CONECT 10 30 +CONECT 11 12 31 32 +CONECT 12 13 13 17 +CONECT 13 14 33 +CONECT 14 15 15 34 +CONECT 15 16 35 +CONECT 16 17 17 36 +CONECT 17 37 +CONECT 18 38 39 40 +END diff --git a/structures_3d/FVFWICRKDMTBSF-UHFFFAOYSA-N.sdf b/structures_3d/FVFWICRKDMTBSF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f71e1554abb61f0de0eb547bb34d7b7cd4033416 --- /dev/null +++ b/structures_3d/FVFWICRKDMTBSF-UHFFFAOYSA-N.sdf @@ -0,0 +1,87 @@ + + RDKit 3D + + 40 41 0 0 0 0 0 0 0 0999 V2000 + 1.5663 -3.2935 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1085 -2.8910 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1183 -1.3751 -0.5271 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4466 -0.9540 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4294 0.1902 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9852 1.5189 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8975 2.5754 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2643 2.3190 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7218 1.0063 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8118 -0.0524 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6694 -1.1880 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2339 0.1939 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3333 1.1140 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8641 2.3880 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3192 2.7543 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2555 1.8447 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7229 0.5709 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4960 -0.5872 -1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6312 -4.3837 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0070 -2.8787 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1831 -3.0026 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4479 -3.1699 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3366 -3.4121 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9132 -1.8394 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3972 -0.7403 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0742 1.7571 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5425 3.6019 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9742 3.1433 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7916 0.8098 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2045 -1.0655 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0170 -1.5603 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0703 -1.8741 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0147 0.8528 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9363 3.0952 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7402 3.7448 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6321 2.1278 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7092 -0.1217 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5770 -0.7420 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2825 0.4755 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0580 -0.9521 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 3 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 3 18 1 0 + 10 5 1 0 + 17 12 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 2 23 1 0 + 4 24 1 0 + 4 25 1 0 + 6 26 1 0 + 7 27 1 0 + 8 28 1 0 + 9 29 1 0 + 10 30 1 0 + 11 31 1 0 + 11 32 1 0 + 13 33 1 0 + 14 34 1 0 + 15 35 1 0 + 16 36 1 0 + 17 37 1 0 + 18 38 1 0 + 18 39 1 0 + 18 40 1 0 +M CHG 1 3 1 +M END diff --git a/structures_3d/FVFWICRKDMTBSF-UHFFFAOYSA-N.xyz b/structures_3d/FVFWICRKDMTBSF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a71ab3ae13bec4420c0c0c1438f5126abdd756ca --- /dev/null +++ b/structures_3d/FVFWICRKDMTBSF-UHFFFAOYSA-N.xyz @@ -0,0 +1,42 @@ +40 + +C 1.566335 -3.293525 -0.918243 +C 0.108502 -2.890958 -0.754167 +N -0.118344 -1.375053 -0.527109 +C 0.446643 -0.954013 0.861755 +C 1.429448 0.190181 0.902120 +C 0.985179 1.518925 0.985112 +C 1.897511 2.575357 1.001147 +C 3.264278 2.318966 0.939404 +C 3.721795 1.006290 0.865735 +C 2.811838 -0.052419 0.848558 +C -1.669388 -1.188021 -0.548736 +C -2.233923 0.193894 -0.326174 +C -2.333347 1.113974 -1.382120 +C -2.864082 2.387970 -1.170463 +C -3.319156 2.754294 0.093044 +C -3.255470 1.844675 1.144535 +C -2.722862 0.570901 0.936431 +C 0.495987 -0.587248 -1.681781 +H 1.631174 -4.383729 -1.005401 +H 2.006961 -2.878652 -1.828880 +H 2.183136 -3.002558 -0.066178 +H -0.447899 -3.169945 -1.656862 +H -0.336622 -3.412115 0.101673 +H 0.913198 -1.839418 1.309268 +H -0.397203 -0.740254 1.524393 +H -0.074170 1.757111 1.041540 +H 1.542511 3.601943 1.068415 +H 3.974169 3.143347 0.958501 +H 4.791609 0.809808 0.829620 +H 3.204536 -1.065546 0.802086 +H -2.016962 -1.560309 -1.521743 +H -2.070310 -1.874097 0.209272 +H -2.014714 0.852755 -2.389212 +H -2.936266 3.095198 -1.994692 +H -3.740199 3.744758 0.254237 +H -3.632106 2.127836 2.125729 +H -2.709235 -0.121651 1.776304 +H 1.576957 -0.741986 -1.694794 +H 0.282514 0.475464 -1.559645 +H 0.057978 -0.952149 -2.615981 diff --git a/structures_3d/FVNAUOZKIPAYNA-BPNCWPANSA-N.pdb b/structures_3d/FVNAUOZKIPAYNA-BPNCWPANSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c5bfe97d9f3fedb4027296bf19c612cceca69039 --- /dev/null +++ b/structures_3d/FVNAUOZKIPAYNA-BPNCWPANSA-N.pdb @@ -0,0 +1,75 @@ +HETATM 1 N1 UNL 1 0.313 -3.984 -0.925 1.00 0.00 N +HETATM 2 C1 UNL 1 -0.786 -3.010 -0.803 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.308 -2.955 0.629 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.297 -1.613 -1.255 1.00 0.00 C +HETATM 5 O1 UNL 1 0.890 -1.340 -1.445 1.00 0.00 O +HETATM 6 N2 UNL 1 -1.297 -0.674 -1.399 1.00 0.00 N +HETATM 7 C4 UNL 1 -0.988 0.722 -1.709 1.00 0.00 C +HETATM 8 C5 UNL 1 -2.211 1.405 -2.334 1.00 0.00 C +HETATM 9 C6 UNL 1 -1.856 2.786 -2.886 1.00 0.00 C +HETATM 10 S1 UNL 1 -3.303 3.598 -3.642 1.00 0.00 S +HETATM 11 C7 UNL 1 -4.155 4.138 -2.138 1.00 0.00 C +HETATM 12 C8 UNL 1 -0.551 1.419 -0.401 1.00 0.00 C +HETATM 13 O2 UNL 1 -1.270 2.193 0.226 1.00 0.00 O +HETATM 14 N3 UNL 1 0.717 1.077 0.012 1.00 0.00 N +HETATM 15 C9 UNL 1 1.358 1.729 1.151 1.00 0.00 C +HETATM 16 C10 UNL 1 2.578 0.938 1.650 1.00 0.00 C +HETATM 17 C11 UNL 1 2.271 -0.454 2.156 1.00 0.00 C +HETATM 18 C12 UNL 1 1.497 -0.642 3.309 1.00 0.00 C +HETATM 19 C13 UNL 1 1.255 -1.929 3.795 1.00 0.00 C +HETATM 20 C14 UNL 1 1.793 -3.028 3.136 1.00 0.00 C +HETATM 21 C15 UNL 1 2.561 -2.864 1.989 1.00 0.00 C +HETATM 22 C16 UNL 1 2.796 -1.577 1.499 1.00 0.00 C +HETATM 23 O3 UNL 1 1.536 -4.265 3.648 1.00 0.00 O +HETATM 24 C17 UNL 1 1.850 3.141 0.800 1.00 0.00 C +HETATM 25 O4 UNL 1 2.357 3.931 1.584 1.00 0.00 O +HETATM 26 O5 UNL 1 1.743 3.476 -0.504 1.00 0.00 O +HETATM 27 H1 UNL 1 0.238 -4.690 -0.196 1.00 0.00 H +HETATM 28 H2 UNL 1 1.189 -3.484 -0.753 1.00 0.00 H +HETATM 29 H3 UNL 1 -1.592 -3.324 -1.476 1.00 0.00 H +HETATM 30 H4 UNL 1 -1.594 -3.950 0.987 1.00 0.00 H +HETATM 31 H5 UNL 1 -2.194 -2.315 0.704 1.00 0.00 H +HETATM 32 H6 UNL 1 -0.556 -2.546 1.310 1.00 0.00 H +HETATM 33 H7 UNL 1 -2.198 -0.866 -0.979 1.00 0.00 H +HETATM 34 H8 UNL 1 -0.149 0.747 -2.416 1.00 0.00 H +HETATM 35 H9 UNL 1 -3.015 1.475 -1.590 1.00 0.00 H +HETATM 36 H10 UNL 1 -2.593 0.776 -3.149 1.00 0.00 H +HETATM 37 H11 UNL 1 -1.098 2.682 -3.670 1.00 0.00 H +HETATM 38 H12 UNL 1 -1.439 3.445 -2.120 1.00 0.00 H +HETATM 39 H13 UNL 1 -3.497 4.764 -1.529 1.00 0.00 H +HETATM 40 H14 UNL 1 -4.495 3.280 -1.553 1.00 0.00 H +HETATM 41 H15 UNL 1 -5.031 4.729 -2.419 1.00 0.00 H +HETATM 42 H16 UNL 1 1.247 0.417 -0.559 1.00 0.00 H +HETATM 43 H17 UNL 1 0.603 1.842 1.938 1.00 0.00 H +HETATM 44 H18 UNL 1 3.075 1.483 2.464 1.00 0.00 H +HETATM 45 H19 UNL 1 3.324 0.877 0.845 1.00 0.00 H +HETATM 46 H20 UNL 1 1.086 0.209 3.847 1.00 0.00 H +HETATM 47 H21 UNL 1 0.657 -2.071 4.691 1.00 0.00 H +HETATM 48 H22 UNL 1 2.984 -3.716 1.467 1.00 0.00 H +HETATM 49 H23 UNL 1 3.398 -1.458 0.600 1.00 0.00 H +HETATM 50 H24 UNL 1 2.071 -4.916 3.164 1.00 0.00 H +HETATM 51 H25 UNL 1 2.086 4.393 -0.539 1.00 0.00 H +CONECT 1 2 27 28 +CONECT 2 3 4 29 +CONECT 3 30 31 32 +CONECT 4 5 5 6 +CONECT 6 7 33 +CONECT 7 8 12 34 +CONECT 8 9 35 36 +CONECT 9 10 37 38 +CONECT 10 11 +CONECT 11 39 40 41 +CONECT 12 13 13 14 +CONECT 14 15 42 +CONECT 15 16 24 43 +CONECT 16 17 44 45 +CONECT 17 18 22 22 +CONECT 18 19 19 46 +CONECT 19 20 47 +CONECT 20 21 21 23 +CONECT 21 22 48 +CONECT 22 49 +CONECT 23 50 +CONECT 24 25 25 26 +CONECT 26 51 +END diff --git a/structures_3d/FVNAUOZKIPAYNA-BPNCWPANSA-N.sdf b/structures_3d/FVNAUOZKIPAYNA-BPNCWPANSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a03596bee64422406765d6048221212e1466d252 --- /dev/null +++ b/structures_3d/FVNAUOZKIPAYNA-BPNCWPANSA-N.sdf @@ -0,0 +1,107 @@ + + RDKit 3D + + 51 51 0 0 0 0 0 0 0 0999 V2000 + 0.3132 -3.9843 -0.9248 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7863 -3.0095 -0.8031 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3078 -2.9551 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2966 -1.6131 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8900 -1.3398 -1.4448 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2973 -0.6739 -1.3991 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9882 0.7220 -1.7095 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2112 1.4051 -2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8565 2.7856 -2.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3026 3.5982 -3.6420 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1549 4.1381 -2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5509 1.4192 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2696 2.1931 0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 1.0769 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3581 1.7290 1.1515 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5779 0.9377 1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2711 -0.4540 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4970 -0.6425 3.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2553 -1.9289 3.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7926 -3.0278 3.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5612 -2.8640 1.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7961 -1.5775 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5362 -4.2652 3.6475 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8496 3.1407 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3567 3.9308 1.5839 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7428 3.4761 -0.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2376 -4.6899 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1892 -3.4835 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5921 -3.3239 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5936 -3.9504 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1936 -2.3154 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5563 -2.5464 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1984 -0.8661 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1487 0.7470 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0149 1.4751 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5931 0.7757 -3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0976 2.6819 -3.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4390 3.4454 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4974 4.7642 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4945 3.2800 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0308 4.7292 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2474 0.4171 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6025 1.8423 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0750 1.4831 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3238 0.8773 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0863 0.2093 3.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6575 -2.0714 4.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9835 -3.7160 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3975 -1.4585 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0706 -4.9161 3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0858 4.3932 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 7 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 20 23 1 0 + 15 24 1 0 + 24 25 2 0 + 24 26 1 0 + 22 17 2 0 + 1 27 1 0 + 1 28 1 0 + 2 29 1 6 + 3 30 1 0 + 3 31 1 0 + 3 32 1 0 + 6 33 1 0 + 7 34 1 6 + 8 35 1 0 + 8 36 1 0 + 9 37 1 0 + 9 38 1 0 + 11 39 1 0 + 11 40 1 0 + 11 41 1 0 + 14 42 1 0 + 15 43 1 1 + 16 44 1 0 + 16 45 1 0 + 18 46 1 0 + 19 47 1 0 + 21 48 1 0 + 22 49 1 0 + 23 50 1 0 + 26 51 1 0 +M END diff --git a/structures_3d/FVNAUOZKIPAYNA-BPNCWPANSA-N.xyz b/structures_3d/FVNAUOZKIPAYNA-BPNCWPANSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e5a5f232d6eb38bf6e89ae1d237b279a6e40cc8b --- /dev/null +++ b/structures_3d/FVNAUOZKIPAYNA-BPNCWPANSA-N.xyz @@ -0,0 +1,53 @@ +51 + +N 0.313187 -3.984346 -0.924761 +C -0.786340 -3.009549 -0.803080 +C -1.307835 -2.955089 0.628950 +C -0.296639 -1.613071 -1.255220 +O 0.890010 -1.339850 -1.444847 +N -1.297308 -0.673919 -1.399109 +C -0.988165 0.721968 -1.709471 +C -2.211242 1.405091 -2.333691 +C -1.856499 2.785630 -2.886072 +S -3.302567 3.598224 -3.641985 +C -4.154868 4.138058 -2.137692 +C -0.550851 1.419238 -0.400708 +O -1.269641 2.193118 0.226191 +N 0.717228 1.076917 0.011720 +C 1.358118 1.729034 1.151466 +C 2.577918 0.937729 1.650413 +C 2.271137 -0.453974 2.155807 +C 1.496955 -0.642489 3.309164 +C 1.255304 -1.928904 3.794788 +C 1.792649 -3.027810 3.135887 +C 2.561204 -2.864032 1.989459 +C 2.796055 -1.577452 1.498865 +O 1.536246 -4.265238 3.647511 +C 1.849646 3.140720 0.800407 +O 2.356656 3.930768 1.583930 +O 1.742805 3.476116 -0.504155 +H 0.237630 -4.689879 -0.195838 +H 1.189164 -3.483542 -0.752824 +H -1.592131 -3.323873 -1.475570 +H -1.593564 -3.950422 0.986555 +H -2.193602 -2.315382 0.703685 +H -0.556334 -2.546387 1.310132 +H -2.198363 -0.866107 -0.979042 +H -0.148747 0.747047 -2.415847 +H -3.014893 1.475134 -1.590383 +H -2.593117 0.775690 -3.148857 +H -1.097593 2.681883 -3.669643 +H -1.439001 3.445372 -2.119522 +H -3.497366 4.764173 -1.529064 +H -4.494524 3.279998 -1.553119 +H -5.030793 4.729183 -2.418949 +H 1.247425 0.417126 -0.558744 +H 0.602508 1.842314 1.937689 +H 3.075043 1.483079 2.464350 +H 3.323846 0.877282 0.845381 +H 1.086321 0.209272 3.846863 +H 0.657485 -2.071433 4.690645 +H 2.983530 -3.716010 1.466538 +H 3.397501 -1.458498 0.599619 +H 2.070601 -4.916069 3.163941 +H 2.085813 4.393158 -0.539016 diff --git a/structures_3d/FVPOYQYRUDHAKA-UHFFFAOYSA-L.pdb b/structures_3d/FVPOYQYRUDHAKA-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f1da41caa85f3a0cee24ff9b3b8fb6890c90b67f --- /dev/null +++ b/structures_3d/FVPOYQYRUDHAKA-UHFFFAOYSA-L.pdb @@ -0,0 +1,134 @@ +HETATM 1 O1 UNL 1 -1.201 -0.883 5.508 1.00 0.00 O1- +HETATM 2 C1 UNL 1 -0.457 -1.568 4.742 1.00 0.00 C +HETATM 3 O2 UNL 1 0.373 -2.476 5.052 1.00 0.00 O +HETATM 4 C2 UNL 1 -0.632 -1.309 3.233 1.00 0.00 C +HETATM 5 O3 UNL 1 0.347 -0.344 2.790 1.00 0.00 O +HETATM 6 C3 UNL 1 0.230 -0.140 1.454 1.00 0.00 C +HETATM 7 C4 UNL 1 -0.565 0.854 0.926 1.00 0.00 C +HETATM 8 C5 UNL 1 -0.650 1.099 -0.490 1.00 0.00 C +HETATM 9 C6 UNL 1 0.048 0.351 -1.414 1.00 0.00 C +HETATM 10 C7 UNL 1 0.870 -0.620 -0.885 1.00 0.00 C +HETATM 11 C8 UNL 1 0.961 -0.862 0.533 1.00 0.00 C +HETATM 12 C9 UNL 1 1.978 -1.969 0.725 1.00 0.00 C +HETATM 13 C10 UNL 1 1.631 -2.765 -0.565 1.00 0.00 C +HETATM 14 C11 UNL 1 1.831 -1.581 -1.554 1.00 0.00 C +HETATM 15 C12 UNL 1 3.254 -1.237 -1.142 1.00 0.00 C +HETATM 16 C13 UNL 1 3.345 -1.478 0.273 1.00 0.00 C +HETATM 17 C14 UNL 1 4.486 -1.211 1.004 1.00 0.00 C +HETATM 18 C15 UNL 1 5.543 -0.725 0.261 1.00 0.00 C +HETATM 19 C16 UNL 1 5.452 -0.483 -1.155 1.00 0.00 C +HETATM 20 C17 UNL 1 4.300 -0.720 -1.880 1.00 0.00 C +HETATM 21 C18 UNL 1 6.784 0.108 -1.583 1.00 0.00 C +HETATM 22 C19 UNL 1 7.674 -0.709 -0.604 1.00 0.00 C +HETATM 23 C20 UNL 1 6.929 -0.279 0.692 1.00 0.00 C +HETATM 24 C21 UNL 1 7.062 1.219 0.485 1.00 0.00 C +HETATM 25 C22 UNL 1 6.973 1.457 -0.912 1.00 0.00 C +HETATM 26 C23 UNL 1 6.996 2.734 -1.428 1.00 0.00 C +HETATM 27 C24 UNL 1 7.127 3.789 -0.520 1.00 0.00 C +HETATM 28 C25 UNL 1 7.216 3.552 0.868 1.00 0.00 C +HETATM 29 C26 UNL 1 7.176 2.254 1.386 1.00 0.00 C +HETATM 30 O4 UNL 1 -0.022 0.603 -2.744 1.00 0.00 O +HETATM 31 C27 UNL 1 -1.114 -0.135 -3.336 1.00 0.00 C +HETATM 32 C28 UNL 1 -1.530 0.527 -4.664 1.00 0.00 C +HETATM 33 O5 UNL 1 -2.403 1.442 -4.574 1.00 0.00 O +HETATM 34 O6 UNL 1 -0.994 0.046 -5.708 1.00 0.00 O1- +HETATM 35 C29 UNL 1 -1.639 2.232 -0.683 1.00 0.00 C +HETATM 36 C30 UNL 1 -1.281 3.017 0.611 1.00 0.00 C +HETATM 37 C31 UNL 1 -1.508 1.835 1.596 1.00 0.00 C +HETATM 38 C32 UNL 1 -2.935 1.516 1.176 1.00 0.00 C +HETATM 39 C33 UNL 1 -3.015 1.763 -0.239 1.00 0.00 C +HETATM 40 C34 UNL 1 -4.145 1.494 -0.985 1.00 0.00 C +HETATM 41 C35 UNL 1 -5.205 0.997 -0.255 1.00 0.00 C +HETATM 42 C36 UNL 1 -5.128 0.751 1.162 1.00 0.00 C +HETATM 43 C37 UNL 1 -3.987 0.992 1.901 1.00 0.00 C +HETATM 44 C38 UNL 1 -6.453 0.131 1.569 1.00 0.00 C +HETATM 45 C39 UNL 1 -7.347 0.932 0.579 1.00 0.00 C +HETATM 46 C40 UNL 1 -6.575 0.523 -0.707 1.00 0.00 C +HETATM 47 C41 UNL 1 -6.676 -0.979 -0.506 1.00 0.00 C +HETATM 48 C42 UNL 1 -6.602 -1.219 0.890 1.00 0.00 C +HETATM 49 C43 UNL 1 -6.596 -2.499 1.401 1.00 0.00 C +HETATM 50 C44 UNL 1 -6.684 -3.553 0.488 1.00 0.00 C +HETATM 51 C45 UNL 1 -6.757 -3.314 -0.901 1.00 0.00 C +HETATM 52 C46 UNL 1 -6.745 -2.013 -1.413 1.00 0.00 C +HETATM 53 H1 UNL 1 -1.645 -0.932 3.051 1.00 0.00 H +HETATM 54 H2 UNL 1 -0.505 -2.257 2.696 1.00 0.00 H +HETATM 55 H3 UNL 1 1.933 -2.551 1.645 1.00 0.00 H +HETATM 56 H4 UNL 1 2.319 -3.602 -0.752 1.00 0.00 H +HETATM 57 H5 UNL 1 0.605 -3.157 -0.565 1.00 0.00 H +HETATM 58 H6 UNL 1 1.658 -1.829 -2.601 1.00 0.00 H +HETATM 59 H7 UNL 1 4.528 -1.353 2.076 1.00 0.00 H +HETATM 60 H8 UNL 1 4.208 -0.498 -2.934 1.00 0.00 H +HETATM 61 H9 UNL 1 7.061 0.022 -2.633 1.00 0.00 H +HETATM 62 H10 UNL 1 7.632 -1.793 -0.786 1.00 0.00 H +HETATM 63 H11 UNL 1 8.728 -0.398 -0.618 1.00 0.00 H +HETATM 64 H12 UNL 1 7.333 -0.701 1.612 1.00 0.00 H +HETATM 65 H13 UNL 1 6.890 2.917 -2.491 1.00 0.00 H +HETATM 66 H14 UNL 1 7.133 4.812 -0.887 1.00 0.00 H +HETATM 67 H15 UNL 1 7.289 4.397 1.549 1.00 0.00 H +HETATM 68 H16 UNL 1 7.206 2.074 2.454 1.00 0.00 H +HETATM 69 H17 UNL 1 -0.784 -1.163 -3.526 1.00 0.00 H +HETATM 70 H18 UNL 1 -1.991 -0.170 -2.677 1.00 0.00 H +HETATM 71 H19 UNL 1 -1.576 2.814 -1.602 1.00 0.00 H +HETATM 72 H20 UNL 1 -1.954 3.866 0.798 1.00 0.00 H +HETATM 73 H21 UNL 1 -0.247 3.388 0.616 1.00 0.00 H +HETATM 74 H22 UNL 1 -1.333 2.074 2.645 1.00 0.00 H +HETATM 75 H23 UNL 1 -4.169 1.627 -2.061 1.00 0.00 H +HETATM 76 H24 UNL 1 -3.901 0.757 2.954 1.00 0.00 H +HETATM 77 H25 UNL 1 -6.748 0.207 2.615 1.00 0.00 H +HETATM 78 H26 UNL 1 -8.394 0.597 0.577 1.00 0.00 H +HETATM 79 H27 UNL 1 -7.332 2.015 0.765 1.00 0.00 H +HETATM 80 H28 UNL 1 -6.975 0.938 -1.632 1.00 0.00 H +HETATM 81 H29 UNL 1 -6.497 -2.683 2.465 1.00 0.00 H +HETATM 82 H30 UNL 1 -6.664 -4.578 0.851 1.00 0.00 H +HETATM 83 H31 UNL 1 -6.792 -4.157 -1.586 1.00 0.00 H +HETATM 84 H32 UNL 1 -6.757 -1.828 -2.481 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 53 54 +CONECT 5 6 +CONECT 6 7 11 11 +CONECT 7 8 8 37 +CONECT 8 9 35 +CONECT 9 10 10 30 +CONECT 10 11 14 +CONECT 11 12 +CONECT 12 13 16 55 +CONECT 13 14 56 57 +CONECT 14 15 58 +CONECT 15 16 16 20 +CONECT 16 17 +CONECT 17 18 18 59 +CONECT 18 19 23 +CONECT 19 20 20 21 +CONECT 20 60 +CONECT 21 22 25 61 +CONECT 22 23 62 63 +CONECT 23 24 64 +CONECT 24 25 29 29 +CONECT 25 26 26 +CONECT 26 27 65 +CONECT 27 28 28 66 +CONECT 28 29 67 +CONECT 29 68 +CONECT 30 31 +CONECT 31 32 69 70 +CONECT 32 33 33 34 +CONECT 35 36 39 71 +CONECT 36 37 72 73 +CONECT 37 38 74 +CONECT 38 39 39 43 +CONECT 39 40 +CONECT 40 41 41 75 +CONECT 41 42 46 +CONECT 42 43 43 44 +CONECT 43 76 +CONECT 44 45 48 77 +CONECT 45 46 78 79 +CONECT 46 47 80 +CONECT 47 48 52 52 +CONECT 48 49 49 +CONECT 49 50 81 +CONECT 50 51 51 82 +CONECT 51 52 83 +CONECT 52 84 +END diff --git a/structures_3d/FVPOYQYRUDHAKA-UHFFFAOYSA-L.sdf b/structures_3d/FVPOYQYRUDHAKA-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..db1becd28e08cd5b7e462978416f47748f9aa930 --- /dev/null +++ b/structures_3d/FVPOYQYRUDHAKA-UHFFFAOYSA-L.sdf @@ -0,0 +1,186 @@ + + RDKit 3D + + 84 96 0 0 0 0 0 0 0 0999 V2000 + -1.2013 -0.8832 5.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4567 -1.5677 4.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3727 -2.4757 5.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6316 -1.3088 3.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3467 -0.3442 2.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2303 -0.1403 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5653 0.8541 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6504 1.0990 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0481 0.3510 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8700 -0.6204 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9610 -0.8617 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9780 -1.9686 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6313 -2.7651 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8306 -1.5810 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2540 -1.2370 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3452 -1.4778 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4858 -1.2114 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5431 -0.7248 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4522 -0.4835 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3004 -0.7199 -1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7837 0.1082 -1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6738 -0.7094 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9293 -0.2793 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0622 1.2187 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9729 1.4566 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9958 2.7337 -1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1272 3.7888 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2159 3.5522 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1756 2.2543 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0223 0.6027 -2.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1142 -0.1348 -3.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5297 0.5266 -4.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4034 1.4417 -4.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9938 0.0458 -5.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6389 2.2318 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2814 3.0169 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5075 1.8348 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9351 1.5163 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0149 1.7630 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1446 1.4936 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2052 0.9965 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1284 0.7513 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9866 0.9924 1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4533 0.1306 1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3468 0.9319 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5747 0.5230 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6763 -0.9786 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6022 -1.2195 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5962 -2.4988 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6838 -3.5535 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7569 -3.3139 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7446 -2.0133 -1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6451 -0.9317 3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5048 -2.2572 2.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9328 -2.5511 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3194 -3.6015 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6045 -3.1575 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6579 -1.8293 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5285 -1.3534 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2079 -0.4981 -2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0613 0.0224 -2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6325 -1.7926 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7278 -0.3979 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3331 -0.7007 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8900 2.9170 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1333 4.8122 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2889 4.3971 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2059 2.0742 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7836 -1.1629 -3.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9912 -0.1699 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5760 2.8137 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9535 3.8662 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2470 3.3885 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3332 2.0743 2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1686 1.6272 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9011 0.7566 2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7479 0.2067 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3938 0.5972 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3319 2.0151 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9746 0.9383 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4973 -2.6828 2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6642 -4.5779 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7923 -4.1572 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7571 -1.8283 -2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 9 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 8 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 2 0 + 42 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 49 50 1 0 + 50 51 2 0 + 51 52 1 0 + 11 6 2 0 + 16 12 1 0 + 23 18 1 0 + 29 24 2 0 + 39 35 1 0 + 46 41 1 0 + 52 47 2 0 + 37 7 1 0 + 43 38 1 0 + 48 44 1 0 + 14 10 1 0 + 20 15 1 0 + 25 21 1 0 + 4 53 1 0 + 4 54 1 0 + 12 55 1 0 + 13 56 1 0 + 13 57 1 0 + 14 58 1 0 + 17 59 1 0 + 20 60 1 0 + 21 61 1 0 + 22 62 1 0 + 22 63 1 0 + 23 64 1 0 + 26 65 1 0 + 27 66 1 0 + 28 67 1 0 + 29 68 1 0 + 31 69 1 0 + 31 70 1 0 + 35 71 1 0 + 36 72 1 0 + 36 73 1 0 + 37 74 1 0 + 40 75 1 0 + 43 76 1 0 + 44 77 1 0 + 45 78 1 0 + 45 79 1 0 + 46 80 1 0 + 49 81 1 0 + 50 82 1 0 + 51 83 1 0 + 52 84 1 0 +M CHG 2 1 -1 34 -1 +M END diff --git a/structures_3d/FVPOYQYRUDHAKA-UHFFFAOYSA-L.xyz b/structures_3d/FVPOYQYRUDHAKA-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..58f598c358387ecc89653b56f79d09876f0ff0f5 --- /dev/null +++ b/structures_3d/FVPOYQYRUDHAKA-UHFFFAOYSA-L.xyz @@ -0,0 +1,86 @@ +84 + +O -1.201279 -0.883176 5.507564 +C -0.456702 -1.567731 4.742454 +O 0.372658 -2.475692 5.052456 +C -0.631563 -1.308756 3.233377 +O 0.346699 -0.344198 2.789722 +C 0.230258 -0.140262 1.454050 +C -0.565300 0.854094 0.926299 +C -0.650425 1.098977 -0.489780 +C 0.048123 0.351020 -1.413660 +C 0.870028 -0.620359 -0.884646 +C 0.960984 -0.861678 0.532985 +C 1.977962 -1.968642 0.725116 +C 1.631311 -2.765067 -0.565149 +C 1.830586 -1.580958 -1.554107 +C 3.253960 -1.236999 -1.141577 +C 3.345175 -1.477779 0.272940 +C 4.485762 -1.211358 1.004180 +C 5.543127 -0.724798 0.261280 +C 5.452197 -0.483463 -1.155128 +C 4.300380 -0.719863 -1.879500 +C 6.783657 0.108190 -1.582782 +C 7.673838 -0.709445 -0.603973 +C 6.929271 -0.279298 0.691983 +C 7.062220 1.218679 0.484729 +C 6.972871 1.456555 -0.911683 +C 6.995796 2.733661 -1.427707 +C 7.127212 3.788765 -0.520042 +C 7.215927 3.552221 0.868360 +C 7.175645 2.254283 1.386069 +O -0.022266 0.602707 -2.743894 +C -1.114207 -0.134785 -3.335617 +C -1.529746 0.526570 -4.663884 +O -2.403412 1.441682 -4.573948 +O -0.993790 0.045785 -5.707945 +C -1.638921 2.231772 -0.682635 +C -1.281405 3.016915 0.610998 +C -1.507501 1.834834 1.595775 +C -2.935138 1.516307 1.175800 +C -3.014911 1.762978 -0.238896 +C -4.144618 1.493601 -0.985160 +C -5.205246 0.996504 -0.255137 +C -5.128374 0.751336 1.162307 +C -3.986611 0.992434 1.901227 +C -6.453291 0.130625 1.568565 +C -7.346846 0.931909 0.579282 +C -6.574698 0.522976 -0.707346 +C -6.676308 -0.978627 -0.506330 +C -6.602171 -1.219466 0.890499 +C -6.596215 -2.498780 1.401484 +C -6.683844 -3.553495 0.487981 +C -6.756934 -3.313913 -0.900949 +C -6.744624 -2.013263 -1.413257 +H -1.645129 -0.931746 3.050697 +H -0.504846 -2.257247 2.695948 +H 1.932848 -2.551123 1.645138 +H 2.319399 -3.601545 -0.751931 +H 0.604526 -3.157456 -0.565451 +H 1.657928 -1.829304 -2.601142 +H 4.528473 -1.353369 2.075767 +H 4.207902 -0.498114 -2.933939 +H 7.061337 0.022400 -2.633206 +H 7.632486 -1.792639 -0.785848 +H 8.727847 -0.397902 -0.618381 +H 7.333081 -0.700669 1.612433 +H 6.890039 2.916990 -2.490642 +H 7.133282 4.812178 -0.886964 +H 7.288882 4.397122 1.548697 +H 7.205884 2.074192 2.454435 +H -0.783571 -1.162938 -3.526157 +H -1.991152 -0.169941 -2.676533 +H -1.576038 2.813664 -1.602028 +H -1.953545 3.866218 0.797705 +H -0.247014 3.388477 0.616022 +H -1.333174 2.074277 2.644655 +H -4.168648 1.627198 -2.060802 +H -3.901061 0.756612 2.954162 +H -6.747946 0.206658 2.615096 +H -8.393824 0.597222 0.577444 +H -7.331883 2.015080 0.765274 +H -6.974605 0.938323 -1.632208 +H -6.497258 -2.682792 2.465167 +H -6.664161 -4.577877 0.851413 +H -6.792269 -4.157174 -1.586103 +H -6.757093 -1.828312 -2.481469 diff --git a/structures_3d/FVQPPRICUCDQHG-UHFFFAOYSA-J.pdb b/structures_3d/FVQPPRICUCDQHG-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..00f017122ddfff8f504dbcf9b0ba9ae2dbec2117 --- /dev/null +++ b/structures_3d/FVQPPRICUCDQHG-UHFFFAOYSA-J.pdb @@ -0,0 +1,197 @@ +HETATM 1 C1 UNL 1 10.859 -1.056 -1.804 1.00 0.00 C +HETATM 2 O1 UNL 1 10.290 -2.225 -2.378 1.00 0.00 O +HETATM 3 P1 UNL 1 9.358 -2.020 -3.704 1.00 0.00 P +HETATM 4 O2 UNL 1 9.449 -3.299 -4.521 1.00 0.00 O +HETATM 5 C2 UNL 1 7.686 -2.002 -2.915 1.00 0.00 C +HETATM 6 C3 UNL 1 7.377 -0.927 -1.905 1.00 0.00 C +HETATM 7 C4 UNL 1 6.976 0.335 -2.394 1.00 0.00 C +HETATM 8 C5 UNL 1 6.670 1.401 -1.529 1.00 0.00 C +HETATM 9 C6 UNL 1 6.094 2.644 -2.152 1.00 0.00 C +HETATM 10 O3 UNL 1 4.672 2.446 -2.059 1.00 0.00 O +HETATM 11 C7 UNL 1 3.938 3.531 -2.336 1.00 0.00 C +HETATM 12 O4 UNL 1 4.041 4.270 -3.304 1.00 0.00 O +HETATM 13 C8 UNL 1 2.968 3.727 -1.217 1.00 0.00 C +HETATM 14 C9 UNL 1 1.942 4.691 -1.389 1.00 0.00 C +HETATM 15 C10 UNL 1 1.039 4.912 -0.329 1.00 0.00 C +HETATM 16 C11 UNL 1 1.169 4.264 0.927 1.00 0.00 C +HETATM 17 C12 UNL 1 2.209 3.305 1.052 1.00 0.00 C +HETATM 18 C13 UNL 1 3.082 3.033 0.000 1.00 0.00 C +HETATM 19 C14 UNL 1 0.211 4.476 1.995 1.00 0.00 C +HETATM 20 C15 UNL 1 -0.763 4.306 2.695 1.00 0.00 C +HETATM 21 C16 UNL 1 -2.001 3.798 3.239 1.00 0.00 C +HETATM 22 C17 UNL 1 -2.124 2.393 3.269 1.00 0.00 C +HETATM 23 C18 UNL 1 -3.435 1.813 3.208 1.00 0.00 C +HETATM 24 C19 UNL 1 -4.442 2.703 2.819 1.00 0.00 C +HETATM 25 C20 UNL 1 -4.407 3.957 3.531 1.00 0.00 C +HETATM 26 C21 UNL 1 -3.153 4.603 3.472 1.00 0.00 C +HETATM 27 C22 UNL 1 -4.429 2.822 1.288 1.00 0.00 C +HETATM 28 O5 UNL 1 -3.695 2.219 0.513 1.00 0.00 O +HETATM 29 O6 UNL 1 -5.570 3.449 0.972 1.00 0.00 O +HETATM 30 C23 UNL 1 -6.107 3.042 -0.314 1.00 0.00 C +HETATM 31 C24 UNL 1 -6.570 1.597 -0.279 1.00 0.00 C +HETATM 32 C25 UNL 1 -6.896 1.032 0.973 1.00 0.00 C +HETATM 33 C26 UNL 1 -7.185 -0.331 1.160 1.00 0.00 C +HETATM 34 C27 UNL 1 -7.241 -1.161 0.023 1.00 0.00 C +HETATM 35 C28 UNL 1 -7.554 -2.633 0.107 1.00 0.00 C +HETATM 36 O7 UNL 1 -6.324 -3.288 0.449 1.00 0.00 O +HETATM 37 C29 UNL 1 -6.082 -4.449 -0.164 1.00 0.00 C +HETATM 38 O8 UNL 1 -6.876 -5.232 -0.672 1.00 0.00 O +HETATM 39 C30 UNL 1 -4.637 -4.669 -0.082 1.00 0.00 C +HETATM 40 C31 UNL 1 -4.135 -5.797 0.587 1.00 0.00 C +HETATM 41 C32 UNL 1 -2.764 -5.985 0.644 1.00 0.00 C +HETATM 42 C33 UNL 1 -1.894 -5.057 0.043 1.00 0.00 C +HETATM 43 C34 UNL 1 -0.487 -5.209 0.148 1.00 0.00 C +HETATM 44 C35 UNL 1 0.723 -5.161 0.249 1.00 0.00 C +HETATM 45 C36 UNL 1 2.124 -4.986 0.410 1.00 0.00 C +HETATM 46 C37 UNL 1 2.684 -4.992 1.691 1.00 0.00 C +HETATM 47 C38 UNL 1 4.042 -4.733 1.871 1.00 0.00 C +HETATM 48 C39 UNL 1 4.841 -4.451 0.744 1.00 0.00 C +HETATM 49 C40 UNL 1 6.261 -4.072 0.937 1.00 0.00 C +HETATM 50 O9 UNL 1 6.947 -4.410 1.915 1.00 0.00 O +HETATM 51 O10 UNL 1 6.627 -3.270 -0.066 1.00 0.00 O +HETATM 52 C41 UNL 1 7.825 -2.484 0.080 1.00 0.00 C +HETATM 53 C42 UNL 1 7.478 -1.134 -0.512 1.00 0.00 C +HETATM 54 C43 UNL 1 7.207 -0.056 0.348 1.00 0.00 C +HETATM 55 C44 UNL 1 6.822 1.211 -0.133 1.00 0.00 C +HETATM 56 C45 UNL 1 6.545 2.283 0.891 1.00 0.00 C +HETATM 57 P2 UNL 1 7.905 2.888 1.979 1.00 0.00 P +HETATM 58 O11 UNL 1 8.407 1.776 2.878 1.00 0.00 O +HETATM 59 O12 UNL 1 9.033 3.215 0.833 1.00 0.00 O +HETATM 60 C46 UNL 1 9.980 2.213 0.499 1.00 0.00 C +HETATM 61 O13 UNL 1 7.440 4.204 2.556 1.00 0.00 O1- +HETATM 62 C47 UNL 1 4.282 -4.477 -0.547 1.00 0.00 C +HETATM 63 C48 UNL 1 2.923 -4.737 -0.724 1.00 0.00 C +HETATM 64 C49 UNL 1 -2.404 -3.934 -0.626 1.00 0.00 C +HETATM 65 C50 UNL 1 -3.779 -3.735 -0.673 1.00 0.00 C +HETATM 66 C51 UNL 1 -6.988 -0.592 -1.243 1.00 0.00 C +HETATM 67 C52 UNL 1 -6.657 0.767 -1.419 1.00 0.00 C +HETATM 68 C53 UNL 1 -6.401 1.216 -2.842 1.00 0.00 C +HETATM 69 P3 UNL 1 -7.795 1.210 -4.059 1.00 0.00 P +HETATM 70 O14 UNL 1 -8.542 -0.111 -4.007 1.00 0.00 O +HETATM 71 O15 UNL 1 -8.732 2.391 -3.472 1.00 0.00 O +HETATM 72 C54 UNL 1 -9.567 2.133 -2.361 1.00 0.00 C +HETATM 73 O16 UNL 1 -7.210 1.726 -5.362 1.00 0.00 O1- +HETATM 74 C55 UNL 1 -7.353 -0.812 2.576 1.00 0.00 C +HETATM 75 P4 UNL 1 -8.801 -0.227 3.568 1.00 0.00 P +HETATM 76 O17 UNL 1 -8.994 -1.216 4.695 1.00 0.00 O +HETATM 77 O18 UNL 1 -10.019 -0.439 2.501 1.00 0.00 O +HETATM 78 C56 UNL 1 -10.286 0.571 1.537 1.00 0.00 C +HETATM 79 O19 UNL 1 -8.649 1.260 3.863 1.00 0.00 O1- +HETATM 80 O20 UNL 1 9.640 -0.679 -4.335 1.00 0.00 O1- +HETATM 81 H1 UNL 1 11.097 -1.251 -0.756 1.00 0.00 H +HETATM 82 H2 UNL 1 10.181 -0.205 -1.833 1.00 0.00 H +HETATM 83 H3 UNL 1 11.779 -0.813 -2.351 1.00 0.00 H +HETATM 84 H4 UNL 1 7.487 -3.001 -2.506 1.00 0.00 H +HETATM 85 H5 UNL 1 6.973 -1.917 -3.748 1.00 0.00 H +HETATM 86 H6 UNL 1 6.921 0.490 -3.470 1.00 0.00 H +HETATM 87 H7 UNL 1 6.403 2.795 -3.177 1.00 0.00 H +HETATM 88 H8 UNL 1 6.354 3.541 -1.591 1.00 0.00 H +HETATM 89 H9 UNL 1 1.815 5.174 -2.367 1.00 0.00 H +HETATM 90 H10 UNL 1 0.210 5.575 -0.494 1.00 0.00 H +HETATM 91 H11 UNL 1 2.304 2.748 1.977 1.00 0.00 H +HETATM 92 H12 UNL 1 3.834 2.247 0.150 1.00 0.00 H +HETATM 93 H13 UNL 1 -1.290 1.737 3.656 1.00 0.00 H +HETATM 94 H14 UNL 1 -3.619 1.201 4.118 1.00 0.00 H +HETATM 95 H15 UNL 1 -5.329 4.374 3.959 1.00 0.00 H +HETATM 96 H16 UNL 1 -3.050 5.668 3.557 1.00 0.00 H +HETATM 97 H17 UNL 1 -6.978 3.676 -0.521 1.00 0.00 H +HETATM 98 H18 UNL 1 -5.357 3.238 -1.084 1.00 0.00 H +HETATM 99 H19 UNL 1 -6.907 1.664 1.865 1.00 0.00 H +HETATM 100 H20 UNL 1 -8.320 -2.852 0.846 1.00 0.00 H +HETATM 101 H21 UNL 1 -7.943 -2.990 -0.851 1.00 0.00 H +HETATM 102 H22 UNL 1 -4.807 -6.504 1.058 1.00 0.00 H +HETATM 103 H23 UNL 1 -2.340 -6.843 1.172 1.00 0.00 H +HETATM 104 H24 UNL 1 2.053 -5.173 2.564 1.00 0.00 H +HETATM 105 H25 UNL 1 4.457 -4.709 2.873 1.00 0.00 H +HETATM 106 H26 UNL 1 8.655 -2.960 -0.440 1.00 0.00 H +HETATM 107 H27 UNL 1 8.106 -2.382 1.128 1.00 0.00 H +HETATM 108 H28 UNL 1 7.328 -0.193 1.426 1.00 0.00 H +HETATM 109 H29 UNL 1 5.729 1.951 1.549 1.00 0.00 H +HETATM 110 H30 UNL 1 6.158 3.188 0.429 1.00 0.00 H +HETATM 111 H31 UNL 1 10.112 2.208 -0.584 1.00 0.00 H +HETATM 112 H32 UNL 1 9.669 1.216 0.815 1.00 0.00 H +HETATM 113 H33 UNL 1 10.936 2.484 0.969 1.00 0.00 H +HETATM 114 H34 UNL 1 4.896 -4.262 -1.431 1.00 0.00 H +HETATM 115 H35 UNL 1 2.491 -4.716 -1.722 1.00 0.00 H +HETATM 116 H36 UNL 1 -1.727 -3.212 -1.080 1.00 0.00 H +HETATM 117 H37 UNL 1 -4.172 -2.855 -1.176 1.00 0.00 H +HETATM 118 H38 UNL 1 -7.041 -1.235 -2.130 1.00 0.00 H +HETATM 119 H39 UNL 1 -5.637 0.551 -3.260 1.00 0.00 H +HETATM 120 H40 UNL 1 -5.945 2.215 -2.875 1.00 0.00 H +HETATM 121 H41 UNL 1 -10.546 2.614 -2.529 1.00 0.00 H +HETATM 122 H42 UNL 1 -9.732 1.057 -2.194 1.00 0.00 H +HETATM 123 H43 UNL 1 -9.106 2.566 -1.466 1.00 0.00 H +HETATM 124 H44 UNL 1 -7.343 -1.905 2.636 1.00 0.00 H +HETATM 125 H45 UNL 1 -6.465 -0.478 3.163 1.00 0.00 H +HETATM 126 H46 UNL 1 -9.948 1.564 1.858 1.00 0.00 H +HETATM 127 H47 UNL 1 -9.792 0.310 0.605 1.00 0.00 H +HETATM 128 H48 UNL 1 -11.374 0.614 1.360 1.00 0.00 H +CONECT 1 2 81 82 83 +CONECT 2 3 +CONECT 3 4 4 5 80 +CONECT 5 6 84 85 +CONECT 6 7 7 53 +CONECT 7 8 86 +CONECT 8 9 55 55 +CONECT 9 10 87 88 +CONECT 10 11 +CONECT 11 12 12 13 +CONECT 13 14 18 18 +CONECT 14 15 15 89 +CONECT 15 16 90 +CONECT 16 17 17 19 +CONECT 17 18 91 +CONECT 18 92 +CONECT 19 20 20 20 +CONECT 20 21 +CONECT 21 22 26 26 +CONECT 22 23 23 93 +CONECT 23 24 94 +CONECT 24 25 25 27 +CONECT 25 26 95 +CONECT 26 96 +CONECT 27 28 28 29 +CONECT 29 30 +CONECT 30 31 97 98 +CONECT 31 32 67 67 +CONECT 32 33 33 99 +CONECT 33 34 74 +CONECT 34 35 66 66 +CONECT 35 36 100 101 +CONECT 36 37 +CONECT 37 38 38 39 +CONECT 39 40 65 65 +CONECT 40 41 41 102 +CONECT 41 42 103 +CONECT 42 43 64 64 +CONECT 43 44 44 44 +CONECT 44 45 +CONECT 45 46 63 63 +CONECT 46 47 47 104 +CONECT 47 48 105 +CONECT 48 49 62 62 +CONECT 49 50 50 51 +CONECT 51 52 +CONECT 52 53 106 107 +CONECT 53 54 54 +CONECT 54 55 108 +CONECT 55 56 +CONECT 56 57 109 110 +CONECT 57 58 58 59 61 +CONECT 59 60 +CONECT 60 111 112 113 +CONECT 62 63 114 +CONECT 63 115 +CONECT 64 65 116 +CONECT 65 117 +CONECT 66 67 118 +CONECT 67 68 +CONECT 68 69 119 120 +CONECT 69 70 70 71 73 +CONECT 71 72 +CONECT 72 121 122 123 +CONECT 74 75 124 125 +CONECT 75 76 76 77 79 +CONECT 77 78 +CONECT 78 126 127 128 +END diff --git a/structures_3d/FVQPPRICUCDQHG-UHFFFAOYSA-J.sdf b/structures_3d/FVQPPRICUCDQHG-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..264eb8d09f1261540fe83bea4ba979bd7083ed07 --- /dev/null +++ b/structures_3d/FVQPPRICUCDQHG-UHFFFAOYSA-J.sdf @@ -0,0 +1,268 @@ + + RDKit 3D + +128134 0 0 0 0 0 0 0 0999 V2000 + 10.8594 -1.0559 -1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2905 -2.2250 -2.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3584 -2.0204 -3.7042 P 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4488 -3.2987 -4.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6859 -2.0018 -2.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3775 -0.9273 -1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9759 0.3351 -2.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6695 1.4013 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0942 2.6442 -2.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6724 2.4459 -2.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9379 3.5306 -2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0414 4.2695 -3.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9684 3.7271 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9419 4.6909 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0390 4.9118 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1688 4.2644 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2092 3.3049 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0822 3.0334 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2112 4.4763 1.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7632 4.3062 2.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0015 3.7985 3.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1239 2.3927 3.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4353 1.8127 3.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4416 2.7027 2.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4067 3.9574 3.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1527 4.6025 3.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4290 2.8221 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6945 2.2194 0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5699 3.4493 0.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1069 3.0420 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5695 1.5968 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8956 1.0320 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1853 -0.3308 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2410 -1.1610 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5539 -2.6327 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3244 -3.2876 0.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0815 -4.4491 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8760 -5.2319 -0.6717 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6371 -4.6694 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1347 -5.7973 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7642 -5.9854 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8937 -5.0570 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4868 -5.2089 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7230 -5.1605 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1243 -4.9858 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6841 -4.9922 1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0420 -4.7325 1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8414 -4.4506 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2608 -4.0715 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9470 -4.4095 1.9148 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6267 -3.2702 -0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8245 -2.4839 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4780 -1.1339 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2074 -0.0565 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8225 1.2110 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5450 2.2831 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9045 2.8880 1.9786 P 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4070 1.7760 2.8782 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0329 3.2148 0.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9796 2.2135 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4400 4.2044 2.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2819 -4.4768 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9232 -4.7368 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4045 -3.9345 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7791 -3.7348 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9879 -0.5917 -1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6571 0.7670 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4007 1.2160 -2.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7952 1.2104 -4.0589 P 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5421 -0.1114 -4.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7319 2.3913 -3.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5672 2.1326 -2.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2104 1.7263 -5.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3534 -0.8117 2.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8009 -0.2268 3.5677 P 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9937 -1.2162 4.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0192 -0.4386 2.5008 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2856 0.5711 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6486 1.2597 3.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6402 -0.6787 -4.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0965 -1.2512 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1805 -0.2047 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7790 -0.8126 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4870 -3.0007 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9727 -1.9173 -3.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9211 0.4900 -3.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4029 2.7949 -3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3544 3.5405 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8146 5.1744 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2102 5.5749 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3036 2.7475 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8338 2.2473 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2900 1.7368 3.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6190 1.2009 4.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3287 4.3744 3.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0503 5.6680 3.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9777 3.6761 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3573 3.2384 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9069 1.6640 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3199 -2.8522 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9427 -2.9895 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8067 -6.5044 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3400 -6.8433 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0527 -5.1728 2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4571 -4.7086 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6548 -2.9604 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1058 -2.3817 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3277 -0.1934 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7292 1.9507 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1582 3.1884 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1123 2.2083 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6688 1.2163 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9363 2.4841 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8960 -4.2623 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4913 -4.7160 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7274 -3.2121 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1723 -2.8554 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0407 -1.2348 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6372 0.5512 -3.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9446 2.2151 -2.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5461 2.6135 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7316 1.0570 -2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1065 2.5660 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3426 -1.9045 2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4655 -0.4782 3.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9484 1.5637 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7923 0.3103 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3740 0.6142 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 16 19 1 0 + 19 20 3 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 24 27 1 0 + 27 28 2 0 + 27 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 2 0 + 37 39 1 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 1 0 + 43 44 3 0 + 44 45 1 0 + 45 46 1 0 + 46 47 2 0 + 47 48 1 0 + 48 49 1 0 + 49 50 2 0 + 49 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 2 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 2 0 + 57 59 1 0 + 59 60 1 0 + 57 61 1 0 + 48 62 2 0 + 62 63 1 0 + 42 64 2 0 + 64 65 1 0 + 34 66 2 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 2 0 + 69 71 1 0 + 71 72 1 0 + 69 73 1 0 + 33 74 1 0 + 74 75 1 0 + 75 76 2 0 + 75 77 1 0 + 77 78 1 0 + 75 79 1 0 + 3 80 1 0 + 53 6 1 0 + 55 8 2 0 + 18 13 2 0 + 26 21 2 0 + 67 31 2 0 + 65 39 2 0 + 63 45 2 0 + 1 81 1 0 + 1 82 1 0 + 1 83 1 0 + 5 84 1 0 + 5 85 1 0 + 7 86 1 0 + 9 87 1 0 + 9 88 1 0 + 14 89 1 0 + 15 90 1 0 + 17 91 1 0 + 18 92 1 0 + 22 93 1 0 + 23 94 1 0 + 25 95 1 0 + 26 96 1 0 + 30 97 1 0 + 30 98 1 0 + 32 99 1 0 + 35100 1 0 + 35101 1 0 + 40102 1 0 + 41103 1 0 + 46104 1 0 + 47105 1 0 + 52106 1 0 + 52107 1 0 + 54108 1 0 + 56109 1 0 + 56110 1 0 + 60111 1 0 + 60112 1 0 + 60113 1 0 + 62114 1 0 + 63115 1 0 + 64116 1 0 + 65117 1 0 + 66118 1 0 + 68119 1 0 + 68120 1 0 + 72121 1 0 + 72122 1 0 + 72123 1 0 + 74124 1 0 + 74125 1 0 + 78126 1 0 + 78127 1 0 + 78128 1 0 +M CHG 4 61 -1 73 -1 79 -1 80 -1 +M END diff --git a/structures_3d/FVQPPRICUCDQHG-UHFFFAOYSA-J.xyz b/structures_3d/FVQPPRICUCDQHG-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..59d5ab856dc029941d00af2e54ca5ad33fed1223 --- /dev/null +++ b/structures_3d/FVQPPRICUCDQHG-UHFFFAOYSA-J.xyz @@ -0,0 +1,130 @@ +128 + +C 10.859421 -1.055897 -1.803716 +O 10.290451 -2.225019 -2.378355 +P 9.358417 -2.020374 -3.704211 +O 9.448848 -3.298748 -4.521389 +C 7.685885 -2.001843 -2.914891 +C 7.377470 -0.927320 -1.904570 +C 6.975930 0.335069 -2.393793 +C 6.669507 1.401343 -1.529204 +C 6.094158 2.644218 -2.152204 +O 4.672419 2.445906 -2.058690 +C 3.937907 3.530621 -2.336026 +O 4.041420 4.269543 -3.303779 +C 2.968363 3.727096 -1.217466 +C 1.941916 4.690866 -1.388953 +C 1.038955 4.911834 -0.329065 +C 1.168762 4.264399 0.927220 +C 2.209218 3.304903 1.052365 +C 3.082244 3.033414 0.000338 +C 0.211188 4.476285 1.994670 +C -0.763204 4.306173 2.695323 +C -2.001450 3.798465 3.239127 +C -2.123942 2.392705 3.268528 +C -3.435327 1.812701 3.208163 +C -4.441630 2.702651 2.819067 +C -4.406702 3.957377 3.530737 +C -3.152706 4.602518 3.472341 +C -4.428992 2.822059 1.288038 +O -3.694528 2.219414 0.512630 +O -5.569928 3.449297 0.971829 +C -6.106926 3.042000 -0.313998 +C -6.569501 1.596815 -0.278900 +C -6.895581 1.032041 0.973296 +C -7.185312 -0.330808 1.159789 +C -7.241014 -1.161026 0.023437 +C -7.553888 -2.632736 0.107157 +O -6.324380 -3.287638 0.448738 +C -6.081547 -4.449097 -0.164169 +O -6.875960 -5.231903 -0.671706 +C -4.637138 -4.669427 -0.082137 +C -4.134721 -5.797256 0.587092 +C -2.764170 -5.985357 0.643859 +C -1.893713 -5.056955 0.042770 +C -0.486795 -5.208887 0.147853 +C 0.723029 -5.160515 0.249379 +C 2.124323 -4.985759 0.410300 +C 2.684052 -4.992224 1.691486 +C 4.042011 -4.732517 1.871413 +C 4.841397 -4.450583 0.744484 +C 6.260810 -4.071550 0.937133 +O 6.946953 -4.409504 1.914817 +O 6.626680 -3.270245 -0.066228 +C 7.824523 -2.483874 0.079843 +C 7.477996 -1.133870 -0.511978 +C 7.207372 -0.056497 0.347720 +C 6.822495 1.210982 -0.133432 +C 6.544981 2.283123 0.891386 +P 7.904520 2.888047 1.978632 +O 8.406979 1.776047 2.878163 +O 9.032898 3.214769 0.833457 +C 9.979563 2.213484 0.499101 +O 7.440003 4.204412 2.556186 +C 4.281930 -4.476759 -0.547229 +C 2.923242 -4.736802 -0.724225 +C -2.404475 -3.934498 -0.626380 +C -3.779125 -3.734772 -0.673050 +C -6.987899 -0.591656 -1.243274 +C -6.657067 0.767030 -1.418595 +C -6.400686 1.216030 -2.841664 +P -7.795189 1.210371 -4.058922 +O -8.542138 -0.111439 -4.007204 +O -8.731882 2.391269 -3.471964 +C -9.567195 2.132563 -2.360876 +O -7.210430 1.726312 -5.362417 +C -7.353387 -0.811657 2.575666 +P -8.800933 -0.226841 3.567701 +O -8.993741 -1.216152 4.694971 +O -10.019163 -0.438642 2.500811 +C -10.285627 0.571084 1.536667 +O -8.648588 1.259724 3.862615 +O 9.640200 -0.678743 -4.335226 +H 11.096512 -1.251235 -0.756259 +H 10.180544 -0.204748 -1.832771 +H 11.778968 -0.812588 -2.350798 +H 7.486968 -3.000672 -2.506359 +H 6.972710 -1.917278 -3.748267 +H 6.921108 0.489992 -3.470074 +H 6.402904 2.794886 -3.177437 +H 6.354374 3.540542 -1.591126 +H 1.814554 5.174374 -2.366707 +H 0.210172 5.574882 -0.494068 +H 2.303624 2.747507 1.976780 +H 3.833752 2.247269 0.149844 +H -1.290033 1.736756 3.656460 +H -3.618961 1.200904 4.118331 +H -5.328737 4.374388 3.958981 +H -3.050264 5.668005 3.557014 +H -6.977688 3.676069 -0.520746 +H -5.357345 3.238355 -1.083839 +H -6.906931 1.663961 1.865114 +H -8.319866 -2.852211 0.845807 +H -7.942659 -2.989534 -0.850732 +H -4.806653 -6.504433 1.057895 +H -2.339999 -6.843288 1.172342 +H 2.052686 -5.172806 2.563640 +H 4.457117 -4.708618 2.872566 +H 8.654780 -2.960408 -0.439850 +H 8.105841 -2.381735 1.128265 +H 7.327708 -0.193370 1.425532 +H 5.729193 1.950709 1.548871 +H 6.158180 3.188378 0.428793 +H 10.112337 2.208305 -0.584372 +H 9.668782 1.216294 0.814670 +H 10.936334 2.484134 0.968857 +H 4.896013 -4.262346 -1.430760 +H 2.491329 -4.715957 -1.722095 +H -1.727441 -3.212150 -1.080379 +H -4.172308 -2.855422 -1.176147 +H -7.040741 -1.234839 -2.129992 +H -5.637245 0.551155 -3.260179 +H -5.944620 2.215131 -2.875190 +H -10.546127 2.613534 -2.529377 +H -9.731593 1.057020 -2.193592 +H -9.106473 2.565979 -1.466450 +H -7.342554 -1.904525 2.635788 +H -6.465474 -0.478162 3.162879 +H -9.948379 1.563739 1.858016 +H -9.792251 0.310306 0.604872 +H -11.374004 0.614183 1.359841 diff --git a/structures_3d/FVSKHRXBFJPNKK-UHFFFAOYSA-N.pdb b/structures_3d/FVSKHRXBFJPNKK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b7ebf2ae054b9febba2f3bde97545f64b191b1d7 --- /dev/null +++ b/structures_3d/FVSKHRXBFJPNKK-UHFFFAOYSA-N.pdb @@ -0,0 +1,13 @@ +HETATM 1 C1 UNL 1 1.487 -0.068 -0.327 1.00 0.00 C +HETATM 2 C2 UNL 1 0.268 0.528 0.232 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.940 -0.360 -0.010 1.00 0.00 C +HETATM 4 N1 UNL 1 2.452 -0.537 -0.768 1.00 0.00 N +HETATM 5 H1 UNL 1 0.095 1.511 -0.221 1.00 0.00 H +HETATM 6 H2 UNL 1 0.394 0.687 1.309 1.00 0.00 H +HETATM 7 H3 UNL 1 -1.840 0.098 0.412 1.00 0.00 H +HETATM 8 H4 UNL 1 -1.108 -0.516 -1.081 1.00 0.00 H +HETATM 9 H5 UNL 1 -0.808 -1.343 0.455 1.00 0.00 H +CONECT 1 2 4 4 4 +CONECT 2 3 5 6 +CONECT 3 7 8 9 +END diff --git a/structures_3d/FVSKHRXBFJPNKK-UHFFFAOYSA-N.sdf b/structures_3d/FVSKHRXBFJPNKK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e43c094ce974e96b315955a49721e02e5c5f5edc --- /dev/null +++ b/structures_3d/FVSKHRXBFJPNKK-UHFFFAOYSA-N.sdf @@ -0,0 +1,22 @@ + + RDKit 3D + + 9 8 0 0 0 0 0 0 0 0999 V2000 + 1.4873 -0.0676 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2681 0.5284 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9400 -0.3601 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4523 -0.5370 -0.7685 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0945 1.5105 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3936 0.6869 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8399 0.0980 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1082 -0.5161 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8079 -1.3431 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 1 4 3 0 + 2 5 1 0 + 2 6 1 0 + 3 7 1 0 + 3 8 1 0 + 3 9 1 0 +M END diff --git a/structures_3d/FVSKHRXBFJPNKK-UHFFFAOYSA-N.xyz b/structures_3d/FVSKHRXBFJPNKK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..16b635ebef27b98179ed7d568ded68c07824087c --- /dev/null +++ b/structures_3d/FVSKHRXBFJPNKK-UHFFFAOYSA-N.xyz @@ -0,0 +1,11 @@ +9 + +C 1.487325 -0.067583 -0.327126 +C 0.268148 0.528368 0.232005 +C -0.940010 -0.360060 -0.010067 +N 2.452349 -0.537004 -0.768464 +H 0.094514 1.510501 -0.221232 +H 0.393589 0.686928 1.308703 +H -1.839889 0.098024 0.412439 +H -1.108175 -0.516084 -1.081279 +H -0.807850 -1.343090 0.455019 diff --git a/structures_3d/FVTOCDRZMDMSRE-UHFFFAOYSA-N.pdb b/structures_3d/FVTOCDRZMDMSRE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b1491506b51fbf49d3173e30c3c25635eec8f78c --- /dev/null +++ b/structures_3d/FVTOCDRZMDMSRE-UHFFFAOYSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 1.210 -1.301 1.361 1.00 0.00 C +HETATM 2 C2 UNL 1 2.459 -0.827 0.947 1.00 0.00 C +HETATM 3 C3 UNL 1 2.539 0.147 -0.049 1.00 0.00 C +HETATM 4 C4 UNL 1 1.357 0.636 -0.619 1.00 0.00 C +HETATM 5 C5 UNL 1 0.104 0.161 -0.204 1.00 0.00 C +HETATM 6 O1 UNL 1 -0.957 0.736 -0.856 1.00 0.00 O +HETATM 7 C6 UNL 1 -2.251 0.383 -0.568 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.214 1.065 -1.325 1.00 0.00 C +HETATM 9 C8 UNL 1 -4.573 0.813 -1.144 1.00 0.00 C +HETATM 10 C9 UNL 1 -4.979 -0.127 -0.203 1.00 0.00 C +HETATM 11 C10 UNL 1 -4.024 -0.809 0.553 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.654 -0.560 0.377 1.00 0.00 C +HETATM 13 S1 UNL 1 -1.510 -1.468 1.376 1.00 0.00 S +HETATM 14 C12 UNL 1 0.025 -0.812 0.790 1.00 0.00 C +HETATM 15 C13 UNL 1 3.842 0.692 -0.533 1.00 0.00 C +HETATM 16 C14 UNL 1 5.120 0.174 0.073 1.00 0.00 C +HETATM 17 O2 UNL 1 3.858 1.550 -1.413 1.00 0.00 O +HETATM 18 H1 UNL 1 1.167 -2.061 2.140 1.00 0.00 H +HETATM 19 H2 UNL 1 3.347 -1.237 1.420 1.00 0.00 H +HETATM 20 H3 UNL 1 1.403 1.396 -1.398 1.00 0.00 H +HETATM 21 H4 UNL 1 -2.898 1.801 -2.062 1.00 0.00 H +HETATM 22 H5 UNL 1 -5.311 1.348 -1.737 1.00 0.00 H +HETATM 23 H6 UNL 1 -6.037 -0.330 -0.055 1.00 0.00 H +HETATM 24 H7 UNL 1 -4.360 -1.541 1.285 1.00 0.00 H +HETATM 25 H8 UNL 1 5.971 0.679 -0.396 1.00 0.00 H +HETATM 26 H9 UNL 1 5.147 0.391 1.144 1.00 0.00 H +HETATM 27 H10 UNL 1 5.220 -0.899 -0.112 1.00 0.00 H +CONECT 1 2 2 14 18 +CONECT 2 3 19 +CONECT 3 4 4 15 +CONECT 4 5 20 +CONECT 5 6 14 14 +CONECT 6 7 +CONECT 7 8 8 12 +CONECT 8 9 21 +CONECT 9 10 10 22 +CONECT 10 11 23 +CONECT 11 12 12 24 +CONECT 12 13 +CONECT 13 14 +CONECT 15 16 17 17 +CONECT 16 25 26 27 +END diff --git a/structures_3d/FVTOCDRZMDMSRE-UHFFFAOYSA-N.sdf b/structures_3d/FVTOCDRZMDMSRE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0fba5e0e9fb1254cd35bc029c44469c54e3f5433 --- /dev/null +++ b/structures_3d/FVTOCDRZMDMSRE-UHFFFAOYSA-N.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 1.2097 -1.3007 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4595 -0.8272 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5388 0.1474 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3565 0.6358 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1039 0.1611 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9574 0.7359 -0.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2515 0.3827 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2139 1.0654 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5732 0.8127 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9792 -0.1267 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0242 -0.8091 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6545 -0.5601 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5095 -1.4680 1.3756 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0255 -0.8116 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8421 0.6919 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1202 0.1740 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8578 1.5496 -1.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1674 -2.0610 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3471 -1.2374 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4026 1.3964 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8982 1.8006 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3105 1.3481 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0368 -0.3302 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3595 -1.5409 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9705 0.6789 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1471 0.3910 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2198 -0.8987 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 3 15 1 0 + 15 16 1 0 + 15 17 2 0 + 14 1 1 0 + 5 14 2 0 + 12 7 1 0 + 1 18 1 0 + 2 19 1 0 + 4 20 1 0 + 8 21 1 0 + 9 22 1 0 + 10 23 1 0 + 11 24 1 0 + 16 25 1 0 + 16 26 1 0 + 16 27 1 0 +M END diff --git a/structures_3d/FVTOCDRZMDMSRE-UHFFFAOYSA-N.xyz b/structures_3d/FVTOCDRZMDMSRE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c188ac5bc9808c457b0fd976c53118095a113642 --- /dev/null +++ b/structures_3d/FVTOCDRZMDMSRE-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C 1.209698 -1.300660 1.361252 +C 2.459475 -0.827205 0.947318 +C 2.538767 0.147447 -0.049253 +C 1.356504 0.635800 -0.619365 +C 0.103925 0.161082 -0.204294 +O -0.957440 0.735885 -0.856196 +C -2.251468 0.382746 -0.568388 +C -3.213945 1.065410 -1.325316 +C -4.573168 0.812729 -1.144470 +C -4.979206 -0.126717 -0.203033 +C -4.024156 -0.809104 0.553178 +C -2.654473 -0.560052 0.376675 +S -1.509535 -1.467985 1.375574 +C 0.025484 -0.811607 0.790295 +C 3.842104 0.691865 -0.533008 +C 5.120228 0.174009 0.072951 +O 3.857768 1.549613 -1.413206 +H 1.167434 -2.060983 2.139803 +H 3.347088 -1.237356 1.420034 +H 1.402568 1.396391 -1.397973 +H -2.898175 1.800569 -2.062154 +H -5.310509 1.348105 -1.737070 +H -6.036818 -0.330173 -0.055294 +H -4.359538 -1.540902 1.285422 +H 5.970520 0.678850 -0.396331 +H 5.147066 0.390950 1.143904 +H 5.219801 -0.898707 -0.111678 diff --git a/structures_3d/FWBHETKCLVMNFS-UHFFFAOYSA-P.pdb b/structures_3d/FWBHETKCLVMNFS-UHFFFAOYSA-P.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0f308fbf78d106a40ff24dfa54507a1a4cd6c021 --- /dev/null +++ b/structures_3d/FWBHETKCLVMNFS-UHFFFAOYSA-P.pdb @@ -0,0 +1,60 @@ +HETATM 1 C1 UNL 1 2.364 1.480 0.220 1.00 0.00 C +HETATM 2 C2 UNL 1 3.762 1.448 0.302 1.00 0.00 C +HETATM 3 C3 UNL 1 4.459 0.242 0.149 1.00 0.00 C +HETATM 4 C4 UNL 1 3.723 -0.930 -0.078 1.00 0.00 C +HETATM 5 C5 UNL 1 2.323 -0.894 -0.160 1.00 0.00 C +HETATM 6 C6 UNL 1 1.627 0.312 -0.013 1.00 0.00 C +HETATM 7 C7 UNL 1 0.167 0.374 -0.123 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.647 1.374 -0.629 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.003 0.970 -0.499 1.00 0.00 C +HETATM 10 C10 UNL 1 -2.000 -0.289 0.094 1.00 0.00 C +HETATM 11 N1 UNL 1 -0.680 -0.623 0.316 1.00 0.00 N +HETATM 12 C11 UNL 1 -3.181 -0.993 0.377 1.00 0.00 C +HETATM 13 C12 UNL 1 -4.409 -0.388 0.044 1.00 0.00 C +HETATM 14 C13 UNL 1 -4.423 0.879 -0.556 1.00 0.00 C +HETATM 15 C14 UNL 1 -3.233 1.564 -0.832 1.00 0.00 C +HETATM 16 C15 UNL 1 -5.677 -1.078 0.324 1.00 0.00 C +HETATM 17 N2 UNL 1 -6.582 -0.482 1.069 1.00 0.00 N1+ +HETATM 18 N3 UNL 1 -5.881 -2.277 -0.177 1.00 0.00 N +HETATM 19 C16 UNL 1 5.928 0.212 0.215 1.00 0.00 C +HETATM 20 N4 UNL 1 6.522 -0.626 1.036 1.00 0.00 N1+ +HETATM 21 N5 UNL 1 6.624 1.028 -0.548 1.00 0.00 N +HETATM 22 H1 UNL 1 1.854 2.433 0.350 1.00 0.00 H +HETATM 23 H2 UNL 1 4.291 2.380 0.498 1.00 0.00 H +HETATM 24 H3 UNL 1 4.227 -1.884 -0.227 1.00 0.00 H +HETATM 25 H4 UNL 1 1.790 -1.819 -0.374 1.00 0.00 H +HETATM 26 H5 UNL 1 -0.305 2.306 -1.060 1.00 0.00 H +HETATM 27 H6 UNL 1 -0.375 -1.476 0.765 1.00 0.00 H +HETATM 28 H7 UNL 1 -3.140 -1.968 0.856 1.00 0.00 H +HETATM 29 H8 UNL 1 -5.363 1.354 -0.834 1.00 0.00 H +HETATM 30 H9 UNL 1 -3.259 2.544 -1.302 1.00 0.00 H +HETATM 31 H10 UNL 1 -6.392 0.437 1.457 1.00 0.00 H +HETATM 32 H11 UNL 1 -7.472 -0.905 1.293 1.00 0.00 H +HETATM 33 H12 UNL 1 -5.182 -2.698 -0.781 1.00 0.00 H +HETATM 34 H13 UNL 1 -6.737 -2.793 -0.024 1.00 0.00 H +HETATM 35 H14 UNL 1 5.969 -1.230 1.637 1.00 0.00 H +HETATM 36 H15 UNL 1 7.528 -0.684 1.122 1.00 0.00 H +HETATM 37 H16 UNL 1 7.635 1.053 -0.542 1.00 0.00 H +HETATM 38 H17 UNL 1 6.148 1.648 -1.196 1.00 0.00 H +CONECT 1 2 2 6 22 +CONECT 2 3 23 +CONECT 3 4 4 19 +CONECT 4 5 24 +CONECT 5 6 6 25 +CONECT 6 7 +CONECT 7 8 8 11 +CONECT 8 9 26 +CONECT 9 10 15 15 +CONECT 10 11 12 12 +CONECT 11 27 +CONECT 12 13 28 +CONECT 13 14 14 16 +CONECT 14 15 29 +CONECT 15 30 +CONECT 16 17 17 18 +CONECT 17 31 32 +CONECT 18 33 34 +CONECT 19 20 20 21 +CONECT 20 35 36 +CONECT 21 37 38 +END diff --git a/structures_3d/FWBHETKCLVMNFS-UHFFFAOYSA-P.sdf b/structures_3d/FWBHETKCLVMNFS-UHFFFAOYSA-P.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6651f2f880ebf738d36c6547c33cc6c6323bd26b --- /dev/null +++ b/structures_3d/FWBHETKCLVMNFS-UHFFFAOYSA-P.sdf @@ -0,0 +1,84 @@ + + RDKit 3D + + 38 40 0 0 0 0 0 0 0 0999 V2000 + 2.3644 1.4798 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7618 1.4479 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4587 0.2420 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7226 -0.9302 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3230 -0.8943 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6269 0.3117 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1668 0.3740 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6473 1.3736 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0025 0.9695 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9996 -0.2892 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6797 -0.6235 0.3163 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1805 -0.9930 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4089 -0.3878 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4227 0.8794 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2327 1.5635 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6768 -1.0782 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5818 -0.4821 1.0688 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8810 -2.2767 -0.1773 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9281 0.2121 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5217 -0.6262 1.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6235 1.0276 -0.5475 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8535 2.4334 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2907 2.3796 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2270 -1.8840 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7902 -1.8187 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3048 2.3065 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3746 -1.4755 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1399 -1.9675 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3632 1.3536 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2589 2.5444 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3923 0.4373 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4724 -0.9054 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1820 -2.6983 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7373 -2.7925 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9691 -1.2296 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5280 -0.6839 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6346 1.0528 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1482 1.6478 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 3 19 1 0 + 19 20 2 0 + 19 21 1 0 + 6 1 1 0 + 11 7 1 0 + 15 9 2 0 + 1 22 1 0 + 2 23 1 0 + 4 24 1 0 + 5 25 1 0 + 8 26 1 0 + 11 27 1 0 + 12 28 1 0 + 14 29 1 0 + 15 30 1 0 + 17 31 1 0 + 17 32 1 0 + 18 33 1 0 + 18 34 1 0 + 20 35 1 0 + 20 36 1 0 + 21 37 1 0 + 21 38 1 0 +M CHG 2 17 1 20 1 +M END diff --git a/structures_3d/FWBHETKCLVMNFS-UHFFFAOYSA-P.xyz b/structures_3d/FWBHETKCLVMNFS-UHFFFAOYSA-P.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a1cd1039c44f01feb58acfcb2a8bed0d052e8dea --- /dev/null +++ b/structures_3d/FWBHETKCLVMNFS-UHFFFAOYSA-P.xyz @@ -0,0 +1,40 @@ +38 + +C 2.364440 1.479832 0.220379 +C 3.761824 1.447933 0.301517 +C 4.458674 0.241950 0.149344 +C 3.722563 -0.930153 -0.078334 +C 2.323047 -0.894343 -0.159864 +C 1.626944 0.311659 -0.012872 +C 0.166841 0.373970 -0.122592 +C -0.647339 1.373561 -0.628753 +C -2.002547 0.969529 -0.499089 +C -1.999594 -0.289163 0.094173 +N -0.679731 -0.623455 0.316332 +C -3.180538 -0.993013 0.376537 +C -4.408895 -0.387833 0.043975 +C -4.422725 0.879380 -0.555636 +C -3.232731 1.563524 -0.832412 +C -5.676751 -1.078216 0.323631 +N -6.581794 -0.482138 1.068791 +N -5.881030 -2.276732 -0.177308 +C 5.928120 0.212081 0.215004 +N 6.521726 -0.626153 1.036392 +N 6.623508 1.027617 -0.547539 +H 1.853514 2.433442 0.350437 +H 4.290657 2.379640 0.497678 +H 4.227027 -1.884009 -0.226724 +H 1.790150 -1.818708 -0.374363 +H -0.304789 2.306479 -1.059678 +H -0.374562 -1.475531 0.764756 +H -3.139860 -1.967501 0.855628 +H -5.363246 1.353647 -0.834094 +H -3.258868 2.544436 -1.302274 +H -6.392337 0.437255 1.456775 +H -7.472437 -0.905357 1.292501 +H -5.181961 -2.698266 -0.780636 +H -6.737269 -2.792526 -0.024436 +H 5.969149 -1.229597 1.636744 +H 7.527987 -0.683861 1.121898 +H 7.634607 1.052821 -0.542133 +H 6.148228 1.647799 -1.196221 diff --git a/structures_3d/FWEOQOXTVHGIFQ-UHFFFAOYSA-N.pdb b/structures_3d/FWEOQOXTVHGIFQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..704bb20ca01afcae169c4e50a644d8a8fce3c069 --- /dev/null +++ b/structures_3d/FWEOQOXTVHGIFQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,55 @@ +HETATM 1 C1 UNL 1 4.892 -0.246 -0.241 1.00 0.00 C +HETATM 2 C2 UNL 1 4.455 0.335 0.947 1.00 0.00 C +HETATM 3 C3 UNL 1 3.086 0.436 1.213 1.00 0.00 C +HETATM 4 C4 UNL 1 2.136 -0.047 0.303 1.00 0.00 C +HETATM 5 C5 UNL 1 2.593 -0.616 -0.892 1.00 0.00 C +HETATM 6 C6 UNL 1 3.961 -0.719 -1.162 1.00 0.00 C +HETATM 7 N1 UNL 1 0.766 0.074 0.608 1.00 0.00 N +HETATM 8 C7 UNL 1 -0.345 -0.714 0.225 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.134 -2.092 0.017 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.169 -2.937 -0.346 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.443 -2.416 -0.501 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.703 -1.054 -0.300 1.00 0.00 C +HETATM 13 C12 UNL 1 -1.666 -0.141 0.067 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.091 1.229 0.219 1.00 0.00 C +HETATM 15 C14 UNL 1 -3.433 1.624 0.044 1.00 0.00 C +HETATM 16 C15 UNL 1 -4.399 0.696 -0.302 1.00 0.00 C +HETATM 17 C16 UNL 1 -4.030 -0.629 -0.476 1.00 0.00 C +HETATM 18 S1 UNL 1 -0.971 2.548 0.648 1.00 0.00 S +HETATM 19 O1 UNL 1 -1.692 3.805 0.601 1.00 0.00 O +HETATM 20 O2 UNL 1 -0.253 2.165 1.847 1.00 0.00 O +HETATM 21 O3 UNL 1 0.066 2.649 -0.580 1.00 0.00 O +HETATM 22 H1 UNL 1 5.955 -0.324 -0.451 1.00 0.00 H +HETATM 23 H2 UNL 1 5.176 0.712 1.667 1.00 0.00 H +HETATM 24 H3 UNL 1 2.765 0.897 2.145 1.00 0.00 H +HETATM 25 H4 UNL 1 1.884 -0.964 -1.638 1.00 0.00 H +HETATM 26 H5 UNL 1 4.295 -1.161 -2.097 1.00 0.00 H +HETATM 27 H6 UNL 1 0.591 0.618 1.458 1.00 0.00 H +HETATM 28 H7 UNL 1 0.853 -2.523 0.170 1.00 0.00 H +HETATM 29 H8 UNL 1 -0.985 -3.997 -0.495 1.00 0.00 H +HETATM 30 H9 UNL 1 -3.244 -3.099 -0.781 1.00 0.00 H +HETATM 31 H10 UNL 1 -3.739 2.660 0.176 1.00 0.00 H +HETATM 32 H11 UNL 1 -5.433 1.001 -0.439 1.00 0.00 H +HETATM 33 H12 UNL 1 -4.806 -1.343 -0.752 1.00 0.00 H +HETATM 34 H13 UNL 1 0.063 3.573 -0.903 1.00 0.00 H +CONECT 1 2 2 6 22 +CONECT 2 3 23 +CONECT 3 4 4 24 +CONECT 4 5 7 +CONECT 5 6 6 25 +CONECT 6 26 +CONECT 7 8 27 +CONECT 8 9 13 13 +CONECT 9 10 10 28 +CONECT 10 11 29 +CONECT 11 12 12 30 +CONECT 12 13 17 +CONECT 13 14 +CONECT 14 15 15 18 +CONECT 15 16 31 +CONECT 16 17 17 32 +CONECT 17 33 +CONECT 18 19 19 20 20 +CONECT 18 21 +CONECT 21 34 +END diff --git a/structures_3d/FWEOQOXTVHGIFQ-UHFFFAOYSA-N.sdf b/structures_3d/FWEOQOXTVHGIFQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..44067f6193a6080f0c669619edb674f7e5841001 --- /dev/null +++ b/structures_3d/FWEOQOXTVHGIFQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,75 @@ + + RDKit 3D + + 34 36 0 0 0 0 0 0 0 0999 V2000 + 4.8915 -0.2464 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4546 0.3347 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0864 0.4364 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1359 -0.0475 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5931 -0.6158 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9607 -0.7186 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7655 0.0744 0.6082 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3445 -0.7141 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1342 -2.0925 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1694 -2.9369 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4429 -2.4161 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7033 -1.0535 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6660 -0.1408 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0907 1.2290 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4331 1.6238 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3985 0.6958 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0302 -0.6294 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9707 2.5484 0.6477 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6924 3.8051 0.6011 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2535 2.1655 1.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0663 2.6493 -0.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9548 -0.3243 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1757 0.7116 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7653 0.8966 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8837 -0.9640 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2949 -1.1607 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5910 0.6183 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8529 -2.5234 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9847 -3.9970 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2439 -3.0987 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7390 2.6604 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4328 1.0007 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8055 -1.3434 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0629 3.5731 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 14 18 1 0 + 18 19 2 0 + 18 20 2 0 + 18 21 1 0 + 6 1 1 0 + 13 8 2 0 + 17 12 1 0 + 1 22 1 0 + 2 23 1 0 + 3 24 1 0 + 5 25 1 0 + 6 26 1 0 + 7 27 1 0 + 9 28 1 0 + 10 29 1 0 + 11 30 1 0 + 15 31 1 0 + 16 32 1 0 + 17 33 1 0 + 21 34 1 0 +M END diff --git a/structures_3d/FWEOQOXTVHGIFQ-UHFFFAOYSA-N.xyz b/structures_3d/FWEOQOXTVHGIFQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..08e639826ed48e8429ee43ee8a6d7ac96f3f04e3 --- /dev/null +++ b/structures_3d/FWEOQOXTVHGIFQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,36 @@ +34 + +C 4.891529 -0.246383 -0.240747 +C 4.454619 0.334692 0.946743 +C 3.086447 0.436385 1.213195 +C 2.135911 -0.047474 0.303442 +C 2.593100 -0.615802 -0.891759 +C 3.960664 -0.718592 -1.162449 +N 0.765529 0.074407 0.608159 +C -0.344539 -0.714054 0.225018 +C -0.134169 -2.092478 0.016898 +C -1.169357 -2.936937 -0.345568 +C -2.442905 -2.416059 -0.501272 +C -2.703331 -1.053545 -0.300065 +C -1.665997 -0.140775 0.067019 +C -2.090711 1.229015 0.218649 +C -3.433105 1.623840 0.043889 +C -4.398500 0.695778 -0.302181 +C -4.030224 -0.629437 -0.475550 +S -0.970716 2.548394 0.647672 +O -1.692373 3.805122 0.601093 +O -0.253482 2.165475 1.847271 +O 0.066301 2.649326 -0.579883 +H 5.954778 -0.324317 -0.450738 +H 5.175682 0.711606 1.666990 +H 2.765337 0.896553 2.144780 +H 1.883672 -0.963970 -1.637607 +H 4.294934 -1.160705 -2.097017 +H 0.591016 0.618252 1.457942 +H 0.852903 -2.523421 0.170426 +H -0.984695 -3.996960 -0.494659 +H -3.243932 -3.098701 -0.781410 +H -3.738962 2.660364 0.175604 +H -5.432835 1.000726 -0.438561 +H -4.805518 -1.343441 -0.751964 +H 0.062929 3.573115 -0.903363 diff --git a/structures_3d/FYHBMPWRHCWNBC-UHFFFAOYSA-M.pdb b/structures_3d/FYHBMPWRHCWNBC-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0184365450f93ff56811f26558657dc9775e064a --- /dev/null +++ b/structures_3d/FYHBMPWRHCWNBC-UHFFFAOYSA-M.pdb @@ -0,0 +1,35 @@ +HETATM 1 O1 UNL 1 3.045 0.364 -1.582 1.00 0.00 O1- +HETATM 2 C1 UNL 1 2.707 1.186 -0.686 1.00 0.00 C +HETATM 3 O2 UNL 1 3.011 2.408 -0.562 1.00 0.00 O +HETATM 4 C2 UNL 1 1.816 0.639 0.433 1.00 0.00 C +HETATM 5 C3 UNL 1 0.882 -0.494 0.020 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.027 -0.975 1.174 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.433 -0.941 0.547 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.147 -1.317 -0.906 1.00 0.00 C +HETATM 9 C7 UNL 1 -0.143 -0.176 -1.099 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.013 1.043 -0.747 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.877 0.526 0.412 1.00 0.00 C +HETATM 12 H1 UNL 1 1.252 1.465 0.881 1.00 0.00 H +HETATM 13 H2 UNL 1 2.490 0.273 1.219 1.00 0.00 H +HETATM 14 H3 UNL 1 1.493 -1.348 -0.306 1.00 0.00 H +HETATM 15 H4 UNL 1 0.040 -0.350 2.071 1.00 0.00 H +HETATM 16 H5 UNL 1 0.241 -2.000 1.455 1.00 0.00 H +HETATM 17 H6 UNL 1 -2.158 -1.571 1.066 1.00 0.00 H +HETATM 18 H7 UNL 1 -2.025 -1.236 -1.555 1.00 0.00 H +HETATM 19 H8 UNL 1 -0.701 -2.311 -1.016 1.00 0.00 H +HETATM 20 H9 UNL 1 0.297 -0.122 -2.097 1.00 0.00 H +HETATM 21 H10 UNL 1 -0.439 1.933 -0.477 1.00 0.00 H +HETATM 22 H11 UNL 1 -1.654 1.311 -1.595 1.00 0.00 H +HETATM 23 H12 UNL 1 -2.939 0.591 0.148 1.00 0.00 H +HETATM 24 H13 UNL 1 -1.718 1.099 1.331 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 12 13 +CONECT 5 6 9 14 +CONECT 6 7 15 16 +CONECT 7 8 11 17 +CONECT 8 9 18 19 +CONECT 9 10 20 +CONECT 10 11 21 22 +CONECT 11 23 24 +END diff --git a/structures_3d/FYHBMPWRHCWNBC-UHFFFAOYSA-M.sdf b/structures_3d/FYHBMPWRHCWNBC-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c8aa0d438c36b7eff214792a184c07aa05461f77 --- /dev/null +++ b/structures_3d/FYHBMPWRHCWNBC-UHFFFAOYSA-M.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + 3.0448 0.3643 -1.5823 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7071 1.1864 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0109 2.4076 -0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8165 0.6391 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8815 -0.4942 0.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0274 -0.9746 1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4332 -0.9406 0.5468 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.1468 -1.3171 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1432 -0.1756 -1.0991 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0129 1.0428 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8771 0.5263 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2521 1.4651 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4904 0.2734 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4926 -1.3479 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0404 -0.3501 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2412 -1.9997 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1582 -1.5708 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0253 -1.2358 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7008 -2.3112 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2972 -0.1217 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4393 1.9328 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6540 1.3110 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9386 0.5912 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7181 1.0993 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 9 5 1 0 + 11 7 1 0 + 4 12 1 0 + 4 13 1 0 + 5 14 1 6 + 6 15 1 0 + 6 16 1 0 + 7 17 1 1 + 8 18 1 0 + 8 19 1 0 + 9 20 1 6 + 10 21 1 0 + 10 22 1 0 + 11 23 1 0 + 11 24 1 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/FYHBMPWRHCWNBC-UHFFFAOYSA-M.xyz b/structures_3d/FYHBMPWRHCWNBC-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..16e537a27e35dd5904ad4e7508aac648c6e3efff --- /dev/null +++ b/structures_3d/FYHBMPWRHCWNBC-UHFFFAOYSA-M.xyz @@ -0,0 +1,26 @@ +24 + +O 3.044799 0.364343 -1.582302 +C 2.707138 1.186445 -0.686422 +O 3.010944 2.407568 -0.562276 +C 1.816466 0.639147 0.432924 +C 0.881541 -0.494226 0.019608 +C -0.027424 -0.974580 1.173839 +C -1.433239 -0.940569 0.546774 +C -1.146833 -1.317091 -0.905932 +C -0.143164 -0.175625 -1.099118 +C -1.012907 1.042831 -0.746802 +C -1.877072 0.526331 0.412182 +H 1.252115 1.465058 0.881359 +H 2.490416 0.273353 1.218586 +H 1.492595 -1.347862 -0.306412 +H 0.040409 -0.350127 2.070717 +H 0.241185 -1.999724 1.454607 +H -2.158157 -1.570765 1.065554 +H -2.025252 -1.235828 -1.555007 +H -0.700800 -2.311196 -1.015968 +H 0.297207 -0.121740 -2.097012 +H -0.439287 1.932807 -0.477393 +H -1.653971 1.310967 -1.595170 +H -2.938593 0.591219 0.148144 +H -1.718119 1.099266 1.331212 diff --git a/structures_3d/FZCCKDYTOZQJJR-UHFFFAOYSA-M.pdb b/structures_3d/FZCCKDYTOZQJJR-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8822ebd4a7f4da595d2f503d5f4435b47b8c19e3 --- /dev/null +++ b/structures_3d/FZCCKDYTOZQJJR-UHFFFAOYSA-M.pdb @@ -0,0 +1,44 @@ +HETATM 1 C1 UNL 1 -2.457 1.158 -3.842 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.453 0.729 -2.783 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.108 -0.150 -1.716 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.113 -0.690 -0.681 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.454 0.409 0.151 1.00 0.00 C +HETATM 6 C6 UNL 1 0.185 -0.040 1.470 1.00 0.00 C +HETATM 7 N1 UNL 1 1.444 -0.920 1.372 1.00 0.00 N1+ +HETATM 8 C7 UNL 1 1.104 -2.381 1.099 1.00 0.00 C +HETATM 9 C8 UNL 1 2.427 -0.414 0.326 1.00 0.00 C +HETATM 10 C9 UNL 1 2.144 -0.867 2.741 1.00 0.00 C +HETATM 11 CL1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 CL1- +HETATM 12 H1 UNL 1 -2.884 0.289 -4.352 1.00 0.00 H +HETATM 13 H2 UNL 1 -3.276 1.731 -3.396 1.00 0.00 H +HETATM 14 H3 UNL 1 -1.970 1.787 -4.593 1.00 0.00 H +HETATM 15 H4 UNL 1 -1.022 1.626 -2.325 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.634 0.182 -3.265 1.00 0.00 H +HETATM 17 H6 UNL 1 -2.899 0.413 -1.207 1.00 0.00 H +HETATM 18 H7 UNL 1 -2.593 -1.005 -2.204 1.00 0.00 H +HETATM 19 H8 UNL 1 -0.350 -1.267 -1.213 1.00 0.00 H +HETATM 20 H9 UNL 1 -1.649 -1.381 -0.020 1.00 0.00 H +HETATM 21 H10 UNL 1 -1.229 1.140 0.419 1.00 0.00 H +HETATM 22 H11 UNL 1 0.270 0.961 -0.457 1.00 0.00 H +HETATM 23 H12 UNL 1 0.488 0.865 2.013 1.00 0.00 H +HETATM 24 H13 UNL 1 -0.537 -0.575 2.098 1.00 0.00 H +HETATM 25 H14 UNL 1 2.015 -2.976 1.219 1.00 0.00 H +HETATM 26 H15 UNL 1 0.744 -2.486 0.077 1.00 0.00 H +HETATM 27 H16 UNL 1 0.345 -2.704 1.817 1.00 0.00 H +HETATM 28 H17 UNL 1 3.350 -0.996 0.407 1.00 0.00 H +HETATM 29 H18 UNL 1 2.625 0.644 0.520 1.00 0.00 H +HETATM 30 H19 UNL 1 1.992 -0.554 -0.667 1.00 0.00 H +HETATM 31 H20 UNL 1 1.440 -1.222 3.500 1.00 0.00 H +HETATM 32 H21 UNL 1 3.028 -1.512 2.707 1.00 0.00 H +HETATM 33 H22 UNL 1 2.439 0.167 2.940 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 15 16 +CONECT 3 4 17 18 +CONECT 4 5 19 20 +CONECT 5 6 21 22 +CONECT 6 7 23 24 +CONECT 7 8 9 10 +CONECT 8 25 26 27 +CONECT 9 28 29 30 +CONECT 10 31 32 33 +END diff --git a/structures_3d/FZCCKDYTOZQJJR-UHFFFAOYSA-M.sdf b/structures_3d/FZCCKDYTOZQJJR-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d48ed8ffa2d2f5271a349c3152cc8073f058a6fa --- /dev/null +++ b/structures_3d/FZCCKDYTOZQJJR-UHFFFAOYSA-M.sdf @@ -0,0 +1,70 @@ + + RDKit 3D + + 33 31 0 0 0 0 0 0 0 0999 V2000 + -2.4572 1.1575 -3.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4527 0.7289 -2.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1076 -0.1501 -1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1130 -0.6905 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4545 0.4089 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1854 -0.0397 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4444 -0.9200 1.3724 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1043 -2.3811 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4270 -0.4137 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1441 -0.8674 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8845 0.2886 -4.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2758 1.7315 -3.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9705 1.7872 -4.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0216 1.6256 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6338 0.1825 -3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8995 0.4126 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5928 -1.0051 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3500 -1.2667 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6494 -1.3810 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2291 1.1402 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2701 0.9613 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4880 0.8648 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5374 -0.5748 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0155 -2.9760 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7437 -2.4864 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3451 -2.7036 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3501 -0.9960 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6248 0.6443 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9920 -0.5541 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4400 -1.2216 3.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0279 -1.5117 2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4395 0.1673 2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 7 10 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 6 23 1 0 + 6 24 1 0 + 8 25 1 0 + 8 26 1 0 + 8 27 1 0 + 9 28 1 0 + 9 29 1 0 + 9 30 1 0 + 10 31 1 0 + 10 32 1 0 + 10 33 1 0 +M CHG 2 7 1 11 -1 +M END diff --git a/structures_3d/FZCCKDYTOZQJJR-UHFFFAOYSA-M.xyz b/structures_3d/FZCCKDYTOZQJJR-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5896e364a80ddda50b057983b10a4a0deaa2d3f3 --- /dev/null +++ b/structures_3d/FZCCKDYTOZQJJR-UHFFFAOYSA-M.xyz @@ -0,0 +1,35 @@ +33 + +C -2.457241 1.157507 -3.841552 +C -1.452657 0.728852 -2.782967 +C -2.107592 -0.150076 -1.716417 +C -1.113020 -0.690467 -0.681461 +C -0.454465 0.408871 0.151197 +C 0.185359 -0.039705 1.470249 +N 1.444418 -0.920032 1.372356 +C 1.104313 -2.381071 1.099035 +C 2.427019 -0.413663 0.325623 +C 2.144109 -0.867356 2.740961 +Cl -4.990559 0.713629 -2.431906 +H -2.884461 0.288587 -4.352230 +H -3.275817 1.731468 -3.395623 +H -1.970470 1.787170 -4.592902 +H -1.021639 1.625600 -2.324902 +H -0.633806 0.182478 -3.265008 +H -2.899479 0.412581 -1.207063 +H -2.592818 -1.005126 -2.203508 +H -0.350012 -1.266655 -1.212800 +H -1.649439 -1.380980 -0.020080 +H -1.229144 1.140213 0.418701 +H 0.270071 0.961252 -0.456628 +H 0.488044 0.864759 2.012907 +H -0.537351 -0.574789 2.097648 +H 2.015457 -2.975979 1.218628 +H 0.743724 -2.486352 0.077226 +H 0.345104 -2.703616 1.817110 +H 3.350070 -0.996004 0.406712 +H 2.624804 0.644320 0.520437 +H 1.992024 -0.554053 -0.667058 +H 1.439972 -1.221633 3.499815 +H 3.027931 -1.511664 2.706671 +H 2.439473 0.167285 2.939887 diff --git a/structures_3d/FZIJIFCXUCZHOL-CIUDSAMLSA-N.pdb b/structures_3d/FZIJIFCXUCZHOL-CIUDSAMLSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9a3100144d41828f08160290033d6ccd014ad4ca --- /dev/null +++ b/structures_3d/FZIJIFCXUCZHOL-CIUDSAMLSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 -1.868 1.448 -2.611 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.415 0.530 -1.484 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.464 0.530 -0.350 1.00 0.00 C +HETATM 4 O1 UNL 1 -2.314 1.148 0.704 1.00 0.00 O +HETATM 5 N1 UNL 1 -3.608 -0.180 -0.638 1.00 0.00 N +HETATM 6 C4 UNL 1 -4.667 -0.370 0.354 1.00 0.00 C +HETATM 7 C5 UNL 1 -5.577 0.849 0.420 1.00 0.00 C +HETATM 8 C6 UNL 1 -5.497 -1.613 0.016 1.00 0.00 C +HETATM 9 O2 UNL 1 -6.461 -2.035 0.635 1.00 0.00 O +HETATM 10 O3 UNL 1 -5.067 -2.264 -1.092 1.00 0.00 O +HETATM 11 N2 UNL 1 -0.140 0.972 -0.947 1.00 0.00 N +HETATM 12 C7 UNL 1 0.669 0.072 -0.273 1.00 0.00 C +HETATM 13 O4 UNL 1 0.530 -1.144 -0.349 1.00 0.00 O +HETATM 14 C8 UNL 1 1.765 0.786 0.560 1.00 0.00 C +HETATM 15 C9 UNL 1 2.358 -0.112 1.656 1.00 0.00 C +HETATM 16 C10 UNL 1 3.302 -1.213 1.151 1.00 0.00 C +HETATM 17 C11 UNL 1 4.613 -0.670 0.574 1.00 0.00 C +HETATM 18 C12 UNL 1 5.552 -1.809 0.178 1.00 0.00 C +HETATM 19 N3 UNL 1 6.797 -1.272 -0.361 1.00 0.00 N +HETATM 20 N4 UNL 1 1.156 1.999 1.172 1.00 0.00 N +HETATM 21 H1 UNL 1 -2.016 2.473 -2.252 1.00 0.00 H +HETATM 22 H2 UNL 1 -1.120 1.479 -3.411 1.00 0.00 H +HETATM 23 H3 UNL 1 -2.815 1.108 -3.043 1.00 0.00 H +HETATM 24 H4 UNL 1 -1.309 -0.494 -1.860 1.00 0.00 H +HETATM 25 H5 UNL 1 -3.589 -0.856 -1.397 1.00 0.00 H +HETATM 26 H6 UNL 1 -4.191 -0.550 1.324 1.00 0.00 H +HETATM 27 H7 UNL 1 -6.061 1.032 -0.545 1.00 0.00 H +HETATM 28 H8 UNL 1 -6.366 0.710 1.166 1.00 0.00 H +HETATM 29 H9 UNL 1 -5.016 1.751 0.687 1.00 0.00 H +HETATM 30 H10 UNL 1 -5.680 -3.028 -1.159 1.00 0.00 H +HETATM 31 H11 UNL 1 -0.122 1.889 -0.498 1.00 0.00 H +HETATM 32 H12 UNL 1 2.539 1.124 -0.136 1.00 0.00 H +HETATM 33 H13 UNL 1 1.542 -0.591 2.214 1.00 0.00 H +HETATM 34 H14 UNL 1 2.911 0.499 2.381 1.00 0.00 H +HETATM 35 H15 UNL 1 2.804 -1.842 0.407 1.00 0.00 H +HETATM 36 H16 UNL 1 3.538 -1.868 2.000 1.00 0.00 H +HETATM 37 H17 UNL 1 5.100 -0.027 1.317 1.00 0.00 H +HETATM 38 H18 UNL 1 4.408 -0.050 -0.307 1.00 0.00 H +HETATM 39 H19 UNL 1 5.078 -2.441 -0.581 1.00 0.00 H +HETATM 40 H20 UNL 1 5.775 -2.439 1.046 1.00 0.00 H +HETATM 41 H21 UNL 1 7.422 -2.042 -0.595 1.00 0.00 H +HETATM 42 H22 UNL 1 7.273 -0.725 0.355 1.00 0.00 H +HETATM 43 H23 UNL 1 0.390 1.701 1.785 1.00 0.00 H +HETATM 44 H24 UNL 1 1.841 2.439 1.785 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 11 24 +CONECT 3 4 4 5 +CONECT 5 6 25 +CONECT 6 7 8 26 +CONECT 7 27 28 29 +CONECT 8 9 9 10 +CONECT 10 30 +CONECT 11 12 31 +CONECT 12 13 13 14 +CONECT 14 15 20 32 +CONECT 15 16 33 34 +CONECT 16 17 35 36 +CONECT 17 18 37 38 +CONECT 18 19 39 40 +CONECT 19 41 42 +CONECT 20 43 44 +END diff --git a/structures_3d/FZIJIFCXUCZHOL-CIUDSAMLSA-N.sdf b/structures_3d/FZIJIFCXUCZHOL-CIUDSAMLSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..401c3348e7b8c2c2012ef5dfa8a2c049fe1811d0 --- /dev/null +++ b/structures_3d/FZIJIFCXUCZHOL-CIUDSAMLSA-N.sdf @@ -0,0 +1,92 @@ + + RDKit 3D + + 44 43 0 0 0 0 0 0 0 0999 V2000 + -1.8680 1.4476 -2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4153 0.5298 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4639 0.5304 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3139 1.1483 0.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6083 -0.1797 -0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6670 -0.3704 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5765 0.8492 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4966 -1.6128 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4607 -2.0347 0.6346 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0670 -2.2644 -1.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1399 0.9721 -0.9470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6690 0.0722 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5301 -1.1436 -0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7653 0.7862 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3580 -0.1122 1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3025 -1.2131 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6128 -0.6700 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5524 -1.8091 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7966 -1.2716 -0.3606 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1557 1.9986 1.1723 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0161 2.4726 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1204 1.4795 -3.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8152 1.1084 -3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3091 -0.4945 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5894 -0.8556 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1910 -0.5500 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0612 1.0323 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3664 0.7095 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0158 1.7509 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6801 -3.0285 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1222 1.8888 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5387 1.1241 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5420 -0.5905 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9112 0.4994 2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8038 -1.8415 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5378 -1.8678 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1001 -0.0272 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4084 -0.0504 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0781 -2.4411 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7753 -2.4388 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4222 -2.0416 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2732 -0.7250 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3897 1.7010 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8412 2.4392 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 1 0 + 2 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 14 20 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 2 24 1 0 + 5 25 1 0 + 6 26 1 0 + 7 27 1 0 + 7 28 1 0 + 7 29 1 0 + 10 30 1 0 + 11 31 1 0 + 14 32 1 0 + 15 33 1 0 + 15 34 1 0 + 16 35 1 0 + 16 36 1 0 + 17 37 1 0 + 17 38 1 0 + 18 39 1 0 + 18 40 1 0 + 19 41 1 0 + 19 42 1 0 + 20 43 1 0 + 20 44 1 0 +M END diff --git a/structures_3d/FZIJIFCXUCZHOL-CIUDSAMLSA-N.xyz b/structures_3d/FZIJIFCXUCZHOL-CIUDSAMLSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..806dfd9e22b4659ae374f528c7513ef8e35d8ca8 --- /dev/null +++ b/structures_3d/FZIJIFCXUCZHOL-CIUDSAMLSA-N.xyz @@ -0,0 +1,46 @@ +44 + +C -1.868027 1.447609 -2.610984 +C -1.415329 0.529759 -1.484185 +C -2.463905 0.530374 -0.349754 +O -2.313860 1.148289 0.703632 +N -3.608337 -0.179666 -0.637530 +C -4.666988 -0.370359 0.353572 +C -5.576528 0.849152 0.420479 +C -5.496586 -1.612799 0.016341 +O -6.460665 -2.034709 0.634558 +O -5.066990 -2.264442 -1.091618 +N -0.139938 0.972112 -0.947048 +C 0.669027 0.072185 -0.272986 +O 0.530137 -1.143621 -0.349307 +C 1.765264 0.786186 0.560195 +C 2.357951 -0.112230 1.655625 +C 3.302467 -1.213069 1.151245 +C 4.612779 -0.670030 0.573680 +C 5.552410 -1.809102 0.177786 +N 6.796637 -1.271565 -0.360628 +N 1.155692 1.998627 1.172324 +H -2.016050 2.472567 -2.251930 +H -1.120440 1.479479 -3.410762 +H -2.815234 1.108404 -3.043092 +H -1.309090 -0.494478 -1.860069 +H -3.589425 -0.855621 -1.396559 +H -4.191007 -0.549974 1.324343 +H -6.061237 1.032281 -0.545390 +H -6.366424 0.709535 1.166176 +H -5.015780 1.750944 0.686649 +H -5.680128 -3.028456 -1.159166 +H -0.122196 1.888794 -0.497739 +H 2.538713 1.124061 -0.135828 +H 1.542031 -0.590547 2.213606 +H 2.911221 0.499382 2.380536 +H 2.803837 -1.841524 0.406504 +H 3.537791 -1.867807 2.000090 +H 5.100127 -0.027153 1.317409 +H 4.408446 -0.050448 -0.306745 +H 5.078112 -2.441092 -0.580666 +H 5.775270 -2.438799 1.046079 +H 7.422189 -2.041574 -0.594647 +H 7.273157 -0.725007 0.355452 +H 0.389715 1.700999 1.784926 +H 1.841193 2.439200 1.785426 diff --git a/structures_3d/FZZQNEVOYIYFPF-UHFFFAOYSA-N.pdb b/structures_3d/FZZQNEVOYIYFPF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9d3b32ad5d76d6f8a53acb930047f013c89cf3ff --- /dev/null +++ b/structures_3d/FZZQNEVOYIYFPF-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 -1.746 -1.942 -0.210 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.453 -1.856 0.308 1.00 0.00 C +HETATM 3 C3 UNL 1 0.258 -0.644 0.281 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.350 0.505 -0.282 1.00 0.00 C +HETATM 5 C5 UNL 1 0.378 1.713 -0.301 1.00 0.00 C +HETATM 6 C6 UNL 1 1.670 1.785 0.220 1.00 0.00 C +HETATM 7 C7 UNL 1 2.250 0.651 0.767 1.00 0.00 C +HETATM 8 C8 UNL 1 1.560 -0.558 0.803 1.00 0.00 C +HETATM 9 O1 UNL 1 3.515 0.763 1.266 1.00 0.00 O +HETATM 10 C9 UNL 1 -1.657 0.392 -0.799 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.351 -0.817 -0.765 1.00 0.00 C +HETATM 12 O2 UNL 1 -2.256 1.498 -1.346 1.00 0.00 O +HETATM 13 H1 UNL 1 -2.280 -2.888 -0.180 1.00 0.00 H +HETATM 14 H2 UNL 1 -0.001 -2.749 0.737 1.00 0.00 H +HETATM 15 H3 UNL 1 -0.068 2.609 -0.728 1.00 0.00 H +HETATM 16 H4 UNL 1 2.217 2.723 0.198 1.00 0.00 H +HETATM 17 H5 UNL 1 2.026 -1.438 1.234 1.00 0.00 H +HETATM 18 H6 UNL 1 3.790 -0.101 1.613 1.00 0.00 H +HETATM 19 H7 UNL 1 -3.357 -0.900 -1.164 1.00 0.00 H +HETATM 20 H8 UNL 1 -3.144 1.253 -1.652 1.00 0.00 H +CONECT 1 2 11 11 13 +CONECT 2 3 3 14 +CONECT 3 4 8 +CONECT 4 5 10 10 +CONECT 5 6 6 15 +CONECT 6 7 16 +CONECT 7 8 8 9 +CONECT 8 17 +CONECT 9 18 +CONECT 10 11 12 +CONECT 11 19 +CONECT 12 20 +END diff --git a/structures_3d/FZZQNEVOYIYFPF-UHFFFAOYSA-N.sdf b/structures_3d/FZZQNEVOYIYFPF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..52b3fa589da5d843cc5dffc48ee36da7a022518a --- /dev/null +++ b/structures_3d/FZZQNEVOYIYFPF-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.7463 -1.9416 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4531 -1.8561 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2576 -0.6442 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3496 0.5051 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3780 1.7129 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6701 1.7851 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2503 0.6511 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5602 -0.5576 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5146 0.7632 1.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6565 0.3924 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3509 -0.8172 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2562 1.4977 -1.3462 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2804 -2.8879 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0015 -2.7485 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0683 2.6088 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2169 2.7230 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0264 -1.4384 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7898 -0.1008 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3570 -0.9004 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1441 1.2533 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 4 10 2 0 + 10 11 1 0 + 10 12 1 0 + 11 1 2 0 + 8 3 1 0 + 1 13 1 0 + 2 14 1 0 + 5 15 1 0 + 6 16 1 0 + 8 17 1 0 + 9 18 1 0 + 11 19 1 0 + 12 20 1 0 +M END diff --git a/structures_3d/FZZQNEVOYIYFPF-UHFFFAOYSA-N.xyz b/structures_3d/FZZQNEVOYIYFPF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a8cc8bf314e4e2fb08dd7ca127fc6e721a134744 --- /dev/null +++ b/structures_3d/FZZQNEVOYIYFPF-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C -1.746311 -1.941555 -0.210224 +C -0.453074 -1.856089 0.308193 +C 0.257581 -0.644198 0.280611 +C -0.349556 0.505077 -0.281794 +C 0.377997 1.712925 -0.301218 +C 1.670093 1.785096 0.220286 +C 2.250256 0.651147 0.767290 +C 1.560163 -0.557645 0.802648 +O 3.514637 0.763200 1.266495 +C -1.656512 0.392364 -0.798646 +C -2.350927 -0.817159 -0.764901 +O -2.256176 1.497744 -1.346151 +H -2.280369 -2.887893 -0.179947 +H -0.001479 -2.748509 0.736595 +H -0.068264 2.608783 -0.728310 +H 2.216871 2.723029 0.197589 +H 2.026377 -1.438425 1.234047 +H 3.789797 -0.100787 1.613416 +H -3.356991 -0.900371 -1.163714 +H -3.144116 1.253267 -1.652265 diff --git a/structures_3d/GAWVEZJEYQKBTK-UHFFFAOYSA-N.pdb b/structures_3d/GAWVEZJEYQKBTK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7b7be46c364edc2a05ee70a399cb32edc4979315 --- /dev/null +++ b/structures_3d/GAWVEZJEYQKBTK-UHFFFAOYSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 -2.052 -0.087 -0.633 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.685 -1.456 -0.345 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.825 0.986 0.144 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.518 -0.056 -0.377 1.00 0.00 C +HETATM 5 N1 UNL 1 0.122 -1.063 -1.275 1.00 0.00 N +HETATM 6 N2 UNL 1 1.377 -1.148 -1.195 1.00 0.00 N +HETATM 7 C5 UNL 1 2.011 -0.205 -0.240 1.00 0.00 C +HETATM 8 C6 UNL 1 1.423 -0.495 1.151 1.00 0.00 C +HETATM 9 C7 UNL 1 -0.107 -0.418 1.068 1.00 0.00 C +HETATM 10 C8 UNL 1 1.630 1.214 -0.687 1.00 0.00 C +HETATM 11 C9 UNL 1 0.102 1.314 -0.749 1.00 0.00 C +HETATM 12 C10 UNL 1 3.520 -0.416 -0.267 1.00 0.00 C +HETATM 13 H1 UNL 1 -2.213 0.110 -1.702 1.00 0.00 H +HETATM 14 H2 UNL 1 -3.733 -1.467 -0.666 1.00 0.00 H +HETATM 15 H3 UNL 1 -2.670 -1.695 0.723 1.00 0.00 H +HETATM 16 H4 UNL 1 -2.173 -2.259 -0.885 1.00 0.00 H +HETATM 17 H5 UNL 1 -2.707 0.867 1.225 1.00 0.00 H +HETATM 18 H6 UNL 1 -2.498 1.994 -0.130 1.00 0.00 H +HETATM 19 H7 UNL 1 -3.896 0.927 -0.081 1.00 0.00 H +HETATM 20 H8 UNL 1 1.715 -1.495 1.494 1.00 0.00 H +HETATM 21 H9 UNL 1 1.799 0.220 1.892 1.00 0.00 H +HETATM 22 H10 UNL 1 -0.518 -1.389 1.366 1.00 0.00 H +HETATM 23 H11 UNL 1 -0.480 0.323 1.785 1.00 0.00 H +HETATM 24 H12 UNL 1 2.032 1.966 0.002 1.00 0.00 H +HETATM 25 H13 UNL 1 2.047 1.433 -1.678 1.00 0.00 H +HETATM 26 H14 UNL 1 -0.199 1.612 -1.761 1.00 0.00 H +HETATM 27 H15 UNL 1 -0.236 2.102 -0.067 1.00 0.00 H +HETATM 28 H16 UNL 1 3.925 -0.242 -1.270 1.00 0.00 H +HETATM 29 H17 UNL 1 4.027 0.264 0.426 1.00 0.00 H +HETATM 30 H18 UNL 1 3.780 -1.442 0.014 1.00 0.00 H +CONECT 1 2 3 4 13 +CONECT 2 14 15 16 +CONECT 3 17 18 19 +CONECT 4 5 9 11 +CONECT 5 6 6 +CONECT 6 7 +CONECT 7 8 10 12 +CONECT 8 9 20 21 +CONECT 9 22 23 +CONECT 10 11 24 25 +CONECT 11 26 27 +CONECT 12 28 29 30 +END diff --git a/structures_3d/GAWVEZJEYQKBTK-UHFFFAOYSA-N.sdf b/structures_3d/GAWVEZJEYQKBTK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..79a7fdc933739f2bd42411b9e6a9c7d2d1342339 --- /dev/null +++ b/structures_3d/GAWVEZJEYQKBTK-UHFFFAOYSA-N.sdf @@ -0,0 +1,66 @@ + + RDKit 3D + + 30 31 0 0 0 0 0 0 0 0999 V2000 + -2.0525 -0.0870 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6850 -1.4565 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8246 0.9862 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5183 -0.0556 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1221 -1.0634 -1.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3770 -1.1479 -1.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0112 -0.2054 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4230 -0.4950 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1072 -0.4176 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6302 1.2142 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1019 1.3144 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5196 -0.4155 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2130 0.1102 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7327 -1.4666 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6697 -1.6951 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1733 -2.2589 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7068 0.8668 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4983 1.9936 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8956 0.9267 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7152 -1.4954 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7992 0.2195 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5178 -1.3887 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4797 0.3227 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0322 1.9662 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0472 1.4332 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1994 1.6123 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2358 2.1023 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9247 -0.2419 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0265 0.2644 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7799 -1.4423 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 7 12 1 0 + 9 4 1 0 + 11 4 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 3 19 1 0 + 8 20 1 0 + 8 21 1 0 + 9 22 1 0 + 9 23 1 0 + 10 24 1 0 + 10 25 1 0 + 11 26 1 0 + 11 27 1 0 + 12 28 1 0 + 12 29 1 0 + 12 30 1 0 +M END diff --git a/structures_3d/GAWVEZJEYQKBTK-UHFFFAOYSA-N.xyz b/structures_3d/GAWVEZJEYQKBTK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cd7562dbf1f38067ebf52bbc7f5eefb1285a96f0 --- /dev/null +++ b/structures_3d/GAWVEZJEYQKBTK-UHFFFAOYSA-N.xyz @@ -0,0 +1,32 @@ +30 + +C -2.052494 -0.087011 -0.632841 +C -2.685019 -1.456477 -0.344619 +C -2.824586 0.986151 0.143678 +C -0.518288 -0.055617 -0.376837 +N 0.122116 -1.063429 -1.275009 +N 1.376982 -1.147918 -1.194843 +C 2.011202 -0.205398 -0.240003 +C 1.422953 -0.494983 1.150535 +C -0.107181 -0.417635 1.068261 +C 1.630213 1.214247 -0.687044 +C 0.101916 1.314389 -0.749037 +C 3.519596 -0.415519 -0.266557 +H -2.213011 0.110213 -1.702284 +H -3.732731 -1.466582 -0.665884 +H -2.669732 -1.695128 0.723397 +H -2.173256 -2.258924 -0.884588 +H -2.706797 0.866762 1.225119 +H -2.498337 1.993634 -0.129769 +H -3.895572 0.926705 -0.080740 +H 1.715198 -1.495391 1.493729 +H 1.799158 0.219548 1.892401 +H -0.517827 -1.388702 1.366282 +H -0.479696 0.322708 1.784966 +H 2.032158 1.966244 0.002365 +H 2.047200 1.433215 -1.678088 +H -0.199441 1.612347 -1.760940 +H -0.235844 2.102347 -0.066529 +H 3.924690 -0.241879 -1.269836 +H 4.026534 0.264411 0.426381 +H 3.779895 -1.442329 0.013992 diff --git a/structures_3d/GCIBCTHTLKTURR-UHFFFAOYSA-N.pdb b/structures_3d/GCIBCTHTLKTURR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e8d24488520021e34bbcc9f5096e619903825d16 --- /dev/null +++ b/structures_3d/GCIBCTHTLKTURR-UHFFFAOYSA-N.pdb @@ -0,0 +1,67 @@ +HETATM 1 C1 UNL 1 5.915 2.377 1.456 1.00 0.00 C +HETATM 2 O1 UNL 1 5.572 1.631 0.294 1.00 0.00 O +HETATM 3 C2 UNL 1 4.535 0.749 0.401 1.00 0.00 C +HETATM 4 C3 UNL 1 4.292 -0.005 -0.748 1.00 0.00 C +HETATM 5 C4 UNL 1 3.259 -0.945 -0.784 1.00 0.00 C +HETATM 6 C5 UNL 1 2.438 -1.139 0.335 1.00 0.00 C +HETATM 7 C6 UNL 1 2.697 -0.388 1.493 1.00 0.00 C +HETATM 8 C7 UNL 1 3.735 0.551 1.524 1.00 0.00 C +HETATM 9 C8 UNL 1 1.308 -2.138 0.298 1.00 0.00 C +HETATM 10 N1 UNL 1 -0.054 -1.636 -0.239 1.00 0.00 N1+ +HETATM 11 C9 UNL 1 -0.552 -0.463 0.631 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.947 0.045 0.351 1.00 0.00 C +HETATM 13 C11 UNL 1 -3.049 -0.475 1.043 1.00 0.00 C +HETATM 14 C12 UNL 1 -4.338 -0.012 0.769 1.00 0.00 C +HETATM 15 C13 UNL 1 -4.553 0.982 -0.186 1.00 0.00 C +HETATM 16 C14 UNL 1 -3.462 1.517 -0.867 1.00 0.00 C +HETATM 17 C15 UNL 1 -2.168 1.054 -0.599 1.00 0.00 C +HETATM 18 O2 UNL 1 -5.861 1.337 -0.353 1.00 0.00 O +HETATM 19 C16 UNL 1 -6.138 2.396 -1.262 1.00 0.00 C +HETATM 20 C17 UNL 1 0.075 -1.207 -1.693 1.00 0.00 C +HETATM 21 C18 UNL 1 -1.028 -2.809 -0.169 1.00 0.00 C +HETATM 22 H1 UNL 1 6.211 1.716 2.277 1.00 0.00 H +HETATM 23 H2 UNL 1 6.774 3.007 1.208 1.00 0.00 H +HETATM 24 H3 UNL 1 5.093 3.036 1.756 1.00 0.00 H +HETATM 25 H4 UNL 1 4.926 0.139 -1.622 1.00 0.00 H +HETATM 26 H5 UNL 1 3.123 -1.524 -1.695 1.00 0.00 H +HETATM 27 H6 UNL 1 2.103 -0.527 2.396 1.00 0.00 H +HETATM 28 H7 UNL 1 3.898 1.108 2.442 1.00 0.00 H +HETATM 29 H8 UNL 1 1.598 -2.997 -0.321 1.00 0.00 H +HETATM 30 H9 UNL 1 1.123 -2.527 1.309 1.00 0.00 H +HETATM 31 H10 UNL 1 0.157 0.363 0.504 1.00 0.00 H +HETATM 32 H11 UNL 1 -0.486 -0.793 1.675 1.00 0.00 H +HETATM 33 H12 UNL 1 -2.928 -1.239 1.809 1.00 0.00 H +HETATM 34 H13 UNL 1 -5.189 -0.422 1.312 1.00 0.00 H +HETATM 35 H14 UNL 1 -3.585 2.300 -1.610 1.00 0.00 H +HETATM 36 H15 UNL 1 -1.337 1.508 -1.138 1.00 0.00 H +HETATM 37 H16 UNL 1 -7.218 2.569 -1.255 1.00 0.00 H +HETATM 38 H17 UNL 1 -5.649 3.324 -0.948 1.00 0.00 H +HETATM 39 H18 UNL 1 -5.850 2.123 -2.283 1.00 0.00 H +HETATM 40 H19 UNL 1 0.653 -0.281 -1.744 1.00 0.00 H +HETATM 41 H20 UNL 1 -0.924 -1.046 -2.107 1.00 0.00 H +HETATM 42 H21 UNL 1 0.573 -2.007 -2.248 1.00 0.00 H +HETATM 43 H22 UNL 1 -1.973 -2.524 -0.637 1.00 0.00 H +HETATM 44 H23 UNL 1 -1.176 -3.076 0.882 1.00 0.00 H +HETATM 45 H24 UNL 1 -0.592 -3.652 -0.716 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 +CONECT 3 4 8 8 +CONECT 4 5 5 25 +CONECT 5 6 26 +CONECT 6 7 7 9 +CONECT 7 8 27 +CONECT 8 28 +CONECT 9 10 29 30 +CONECT 10 11 20 21 +CONECT 11 12 31 32 +CONECT 12 13 17 17 +CONECT 13 14 14 33 +CONECT 14 15 34 +CONECT 15 16 16 18 +CONECT 16 17 35 +CONECT 17 36 +CONECT 18 19 +CONECT 19 37 38 39 +CONECT 20 40 41 42 +CONECT 21 43 44 45 +END diff --git a/structures_3d/GCIBCTHTLKTURR-UHFFFAOYSA-N.sdf b/structures_3d/GCIBCTHTLKTURR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0412e638b8315f038cfce6f9382660370a00cd03 --- /dev/null +++ b/structures_3d/GCIBCTHTLKTURR-UHFFFAOYSA-N.sdf @@ -0,0 +1,97 @@ + + RDKit 3D + + 45 46 0 0 0 0 0 0 0 0999 V2000 + 5.9146 2.3771 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5717 1.6308 0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5348 0.7490 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2920 -0.0046 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2594 -0.9445 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4376 -1.1387 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6965 -0.3884 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7348 0.5509 1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3080 -2.1383 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0540 -1.6358 -0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5522 -0.4626 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9465 0.0452 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0491 -0.4753 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3381 -0.0124 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5533 0.9822 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4622 1.5169 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1680 1.0544 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8614 1.3366 -0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1380 2.3958 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0750 -1.2065 -1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0276 -2.8095 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2107 1.7155 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7742 3.0069 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0932 3.0360 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9256 0.1387 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1226 -1.5236 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1035 -0.5268 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8981 1.1085 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5983 -2.9974 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1233 -2.5269 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1573 0.3634 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4859 -0.7931 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9276 -1.2385 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1886 -0.4222 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5853 2.3001 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3374 1.5076 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2184 2.5691 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6485 3.3235 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8501 2.1226 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6535 -0.2806 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9242 -1.0462 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5735 -2.0070 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9733 -2.5244 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1758 -3.0759 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5924 -3.6518 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 15 18 1 0 + 18 19 1 0 + 10 20 1 0 + 10 21 1 0 + 8 3 2 0 + 17 12 2 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 4 25 1 0 + 5 26 1 0 + 7 27 1 0 + 8 28 1 0 + 9 29 1 0 + 9 30 1 0 + 11 31 1 0 + 11 32 1 0 + 13 33 1 0 + 14 34 1 0 + 16 35 1 0 + 17 36 1 0 + 19 37 1 0 + 19 38 1 0 + 19 39 1 0 + 20 40 1 0 + 20 41 1 0 + 20 42 1 0 + 21 43 1 0 + 21 44 1 0 + 21 45 1 0 +M CHG 1 10 1 +M END diff --git a/structures_3d/GCIBCTHTLKTURR-UHFFFAOYSA-N.xyz b/structures_3d/GCIBCTHTLKTURR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..568ba69fadbb707b04e8bde319d49cb5c63182f9 --- /dev/null +++ b/structures_3d/GCIBCTHTLKTURR-UHFFFAOYSA-N.xyz @@ -0,0 +1,47 @@ +45 + +C 5.914584 2.377101 1.456263 +O 5.571658 1.630836 0.294227 +C 4.534768 0.749030 0.401084 +C 4.292011 -0.004572 -0.748034 +C 3.259420 -0.944503 -0.783557 +C 2.437603 -1.138709 0.334771 +C 2.696546 -0.388407 1.492938 +C 3.734819 0.550878 1.524031 +C 1.307968 -2.138300 0.298381 +N -0.053971 -1.635765 -0.239220 +C -0.552158 -0.462579 0.630587 +C -1.946541 0.045245 0.350988 +C -3.049098 -0.475314 1.042706 +C -4.338080 -0.012386 0.768908 +C -4.553349 0.982216 -0.186166 +C -3.462188 1.516948 -0.867429 +C -2.168006 1.054426 -0.598865 +O -5.861440 1.336620 -0.352979 +C -6.138041 2.395754 -1.262090 +C 0.074995 -1.206534 -1.692620 +C -1.027568 -2.809484 -0.168976 +H 6.210743 1.715514 2.277021 +H 6.774221 3.006863 1.207861 +H 5.093196 3.036000 1.756253 +H 4.925635 0.138681 -1.622069 +H 3.122598 -1.523558 -1.694546 +H 2.103466 -0.526845 2.395528 +H 3.898081 1.108485 2.441779 +H 1.598254 -2.997393 -0.320754 +H 1.123275 -2.526869 1.308558 +H 0.157268 0.363436 0.504026 +H -0.485893 -0.793082 1.675120 +H -2.927616 -1.238526 1.808680 +H -5.188595 -0.422204 1.311528 +H -3.585316 2.300065 -1.609863 +H -1.337390 1.507596 -1.137653 +H -7.218410 2.569080 -1.255109 +H -5.648533 3.323528 -0.947956 +H -5.850065 2.122606 -2.282528 +H 0.653458 -0.280588 -1.743549 +H -0.924236 -1.046237 -2.107031 +H 0.573473 -2.006995 -2.247742 +H -1.973336 -2.524383 -0.637152 +H -1.175783 -3.075874 0.881621 +H -0.592430 -3.651803 -0.716109 diff --git a/structures_3d/GDIGBZCFCAVTGE-UHFFFAOYSA-N.pdb b/structures_3d/GDIGBZCFCAVTGE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8249e90ee0cab12e09bc61c52f8ab56c4501c38d --- /dev/null +++ b/structures_3d/GDIGBZCFCAVTGE-UHFFFAOYSA-N.pdb @@ -0,0 +1,79 @@ +HETATM 1 C1 UNL 1 -8.198 -1.735 0.115 1.00 0.00 C +HETATM 2 C2 UNL 1 -7.238 -1.758 -0.887 1.00 0.00 C +HETATM 3 C3 UNL 1 -6.470 -0.623 -1.121 1.00 0.00 C +HETATM 4 N1 UNL 1 -6.647 0.496 -0.379 1.00 0.00 N1+ +HETATM 5 C4 UNL 1 -7.585 0.534 0.597 1.00 0.00 C +HETATM 6 C5 UNL 1 -8.374 -0.579 0.864 1.00 0.00 C +HETATM 7 C6 UNL 1 -5.826 1.700 -0.664 1.00 0.00 C +HETATM 8 C7 UNL 1 -4.380 1.488 -0.285 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.369 1.620 -1.250 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.025 1.446 -0.900 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.658 1.132 0.414 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.665 1.018 1.376 1.00 0.00 C +HETATM 13 C12 UNL 1 -4.012 1.191 1.036 1.00 0.00 C +HETATM 14 N2 UNL 1 -0.313 1.001 0.808 1.00 0.00 N +HETATM 15 N3 UNL 1 0.264 0.105 0.153 1.00 0.00 N +HETATM 16 C13 UNL 1 1.604 -0.006 0.568 1.00 0.00 C +HETATM 17 C14 UNL 1 2.562 0.943 0.193 1.00 0.00 C +HETATM 18 C15 UNL 1 3.896 0.813 0.596 1.00 0.00 C +HETATM 19 C16 UNL 1 4.301 -0.282 1.375 1.00 0.00 C +HETATM 20 C17 UNL 1 3.341 -1.238 1.743 1.00 0.00 C +HETATM 21 C18 UNL 1 2.009 -1.101 1.336 1.00 0.00 C +HETATM 22 C19 UNL 1 5.736 -0.428 1.823 1.00 0.00 C +HETATM 23 N4 UNL 1 6.647 -0.617 0.668 1.00 0.00 N1+ +HETATM 24 C20 UNL 1 7.515 0.364 0.324 1.00 0.00 C +HETATM 25 C21 UNL 1 8.387 0.196 -0.746 1.00 0.00 C +HETATM 26 C22 UNL 1 8.366 -0.993 -1.462 1.00 0.00 C +HETATM 27 C23 UNL 1 7.476 -1.994 -1.096 1.00 0.00 C +HETATM 28 C24 UNL 1 6.622 -1.785 -0.019 1.00 0.00 C +HETATM 29 H1 UNL 1 -8.811 -2.615 0.310 1.00 0.00 H +HETATM 30 H2 UNL 1 -7.092 -2.655 -1.488 1.00 0.00 H +HETATM 31 H3 UNL 1 -5.711 -0.600 -1.899 1.00 0.00 H +HETATM 32 H4 UNL 1 -7.699 1.456 1.160 1.00 0.00 H +HETATM 33 H5 UNL 1 -9.127 -0.546 1.650 1.00 0.00 H +HETATM 34 H6 UNL 1 -5.944 1.905 -1.735 1.00 0.00 H +HETATM 35 H7 UNL 1 -6.236 2.555 -0.116 1.00 0.00 H +HETATM 36 H8 UNL 1 -3.603 1.875 -2.283 1.00 0.00 H +HETATM 37 H9 UNL 1 -1.251 1.567 -1.657 1.00 0.00 H +HETATM 38 H10 UNL 1 -2.392 0.799 2.408 1.00 0.00 H +HETATM 39 H11 UNL 1 -4.755 1.102 1.825 1.00 0.00 H +HETATM 40 H12 UNL 1 2.259 1.796 -0.411 1.00 0.00 H +HETATM 41 H13 UNL 1 4.600 1.586 0.295 1.00 0.00 H +HETATM 42 H14 UNL 1 3.605 -2.098 2.357 1.00 0.00 H +HETATM 43 H15 UNL 1 1.273 -1.848 1.628 1.00 0.00 H +HETATM 44 H16 UNL 1 6.047 0.458 2.388 1.00 0.00 H +HETATM 45 H17 UNL 1 5.875 -1.298 2.476 1.00 0.00 H +HETATM 46 H18 UNL 1 7.505 1.281 0.907 1.00 0.00 H +HETATM 47 H19 UNL 1 9.082 0.988 -1.021 1.00 0.00 H +HETATM 48 H20 UNL 1 9.045 -1.142 -2.302 1.00 0.00 H +HETATM 49 H21 UNL 1 7.450 -2.932 -1.646 1.00 0.00 H +HETATM 50 H22 UNL 1 5.912 -2.543 0.299 1.00 0.00 H +CONECT 1 2 2 6 29 +CONECT 2 3 30 +CONECT 3 4 4 31 +CONECT 4 5 7 +CONECT 5 6 6 32 +CONECT 6 33 +CONECT 7 8 34 35 +CONECT 8 9 13 13 +CONECT 9 10 10 36 +CONECT 10 11 37 +CONECT 11 12 12 14 +CONECT 12 13 38 +CONECT 13 39 +CONECT 14 15 15 +CONECT 15 16 +CONECT 16 17 21 21 +CONECT 17 18 18 40 +CONECT 18 19 41 +CONECT 19 20 20 22 +CONECT 20 21 42 +CONECT 21 43 +CONECT 22 23 44 45 +CONECT 23 24 24 28 +CONECT 24 25 46 +CONECT 25 26 26 47 +CONECT 26 27 48 +CONECT 27 28 28 49 +CONECT 28 50 +END diff --git a/structures_3d/GDIGBZCFCAVTGE-UHFFFAOYSA-N.sdf b/structures_3d/GDIGBZCFCAVTGE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ae6b399a54795539eed6b5ae7646077822d47ab4 --- /dev/null +++ b/structures_3d/GDIGBZCFCAVTGE-UHFFFAOYSA-N.sdf @@ -0,0 +1,109 @@ + + RDKit 3D + + 50 53 0 0 0 0 0 0 0 0999 V2000 + -8.1982 -1.7353 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2378 -1.7580 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4698 -0.6234 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6469 0.4963 -0.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5851 0.5339 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3743 -0.5792 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8262 1.6996 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3796 1.4883 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3689 1.6204 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0245 1.4460 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6579 1.1324 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6647 1.0180 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0115 1.1911 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3134 1.0006 0.8075 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2643 0.1045 0.1531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6037 -0.0059 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5617 0.9426 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8961 0.8128 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3012 -0.2821 1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3410 -1.2381 1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0087 -1.1008 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7356 -0.4279 1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6475 -0.6170 0.6676 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5150 0.3642 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3869 0.1962 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3664 -0.9934 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4762 -1.9935 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6218 -1.7849 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8111 -2.6153 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0925 -2.6549 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7108 -0.5997 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6987 1.4561 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1269 -0.5456 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9439 1.9051 -1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2360 2.5554 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6026 1.8747 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2513 1.5675 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3917 0.7994 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7552 1.1021 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2586 1.7955 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6005 1.5863 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6052 -2.0982 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2730 -1.8477 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0467 0.4582 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8752 -1.2979 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5051 1.2809 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0819 0.9880 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0445 -1.1415 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4502 -2.9322 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9124 -2.5435 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 19 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 6 1 1 0 + 13 8 2 0 + 21 16 2 0 + 28 23 1 0 + 1 29 1 0 + 2 30 1 0 + 3 31 1 0 + 5 32 1 0 + 6 33 1 0 + 7 34 1 0 + 7 35 1 0 + 9 36 1 0 + 10 37 1 0 + 12 38 1 0 + 13 39 1 0 + 17 40 1 0 + 18 41 1 0 + 20 42 1 0 + 21 43 1 0 + 22 44 1 0 + 22 45 1 0 + 24 46 1 0 + 25 47 1 0 + 26 48 1 0 + 27 49 1 0 + 28 50 1 0 +M CHG 2 4 1 23 1 +M END diff --git a/structures_3d/GDIGBZCFCAVTGE-UHFFFAOYSA-N.xyz b/structures_3d/GDIGBZCFCAVTGE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..eaef8463f9c2ad6cfa21ad21b7900508a72a949f --- /dev/null +++ b/structures_3d/GDIGBZCFCAVTGE-UHFFFAOYSA-N.xyz @@ -0,0 +1,52 @@ +50 + +C -8.198189 -1.735296 0.115375 +C -7.237801 -1.757985 -0.887317 +C -6.469825 -0.623430 -1.121361 +N -6.646869 0.496292 -0.378576 +C -7.585122 0.533856 0.597262 +C -8.374310 -0.579163 0.864385 +C -5.826185 1.699572 -0.663661 +C -4.379595 1.488253 -0.285231 +C -3.368864 1.620380 -1.249896 +C -2.024502 1.445983 -0.900358 +C -1.657942 1.132406 0.413724 +C -2.664672 1.017993 1.376469 +C -4.011529 1.191123 1.035711 +N -0.313369 1.000577 0.807523 +N 0.264344 0.104541 0.153092 +C 1.603721 -0.005899 0.567967 +C 2.561717 0.942603 0.193272 +C 3.896062 0.812763 0.595529 +C 4.301154 -0.282058 1.374673 +C 3.340975 -1.238076 1.742634 +C 2.008662 -1.100843 1.335886 +C 5.735644 -0.427875 1.823179 +N 6.647474 -0.617005 0.667577 +C 7.514976 0.364211 0.323593 +C 8.386853 0.196229 -0.746305 +C 8.366410 -0.993444 -1.462232 +C 7.476170 -1.993536 -1.095553 +C 6.621836 -1.784928 -0.019189 +H -8.811134 -2.615297 0.309513 +H -7.092479 -2.654858 -1.487554 +H -5.710840 -0.599662 -1.899055 +H -7.698682 1.456118 1.160313 +H -9.126860 -0.545617 1.650223 +H -5.943878 1.905075 -1.734510 +H -6.235954 2.555437 -0.116160 +H -3.602588 1.874722 -2.283352 +H -1.251306 1.567471 -1.656520 +H -2.391711 0.799403 2.407670 +H -4.755195 1.102098 1.825439 +H 2.258634 1.795515 -0.411034 +H 4.600477 1.586322 0.294501 +H 3.605244 -2.098245 2.357320 +H 1.272991 -1.847689 1.628381 +H 6.046710 0.458215 2.387747 +H 5.875151 -1.297907 2.476279 +H 7.505096 1.280898 0.906779 +H 9.081921 0.987958 -1.020570 +H 9.044509 -1.141520 -2.302439 +H 7.450237 -2.932190 -1.645599 +H 5.912434 -2.543495 0.299452 diff --git a/structures_3d/GDSRMADSINPKSL-HSEONFRVSA-N.pdb b/structures_3d/GDSRMADSINPKSL-HSEONFRVSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d3d8a9294f6c2a0257aa75032b0a87acef4bda2d --- /dev/null +++ b/structures_3d/GDSRMADSINPKSL-HSEONFRVSA-N.pdb @@ -0,0 +1,257 @@ +HETATM 1 O1 UNL 1 -2.815 -7.795 2.813 1.00 0.00 O +HETATM 2 C1 UNL 1 -2.939 -6.422 3.167 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.200 -5.543 1.923 1.00 0.00 C +HETATM 4 O2 UNL 1 -2.052 -5.522 1.054 1.00 0.00 O +HETATM 5 C3 UNL 1 -1.817 -6.708 0.297 1.00 0.00 C +HETATM 6 O3 UNL 1 -1.010 -6.358 -0.844 1.00 0.00 O +HETATM 7 C4 UNL 1 0.263 -5.761 -0.540 1.00 0.00 C +HETATM 8 C5 UNL 1 0.993 -5.451 -1.856 1.00 0.00 C +HETATM 9 C6 UNL 1 0.118 -4.650 -2.844 1.00 0.00 C +HETATM 10 O4 UNL 1 -0.630 -3.612 -2.206 1.00 0.00 O +HETATM 11 O5 UNL 1 2.202 -4.716 -1.627 1.00 0.00 O +HETATM 12 C7 UNL 1 2.967 -5.088 -0.488 1.00 0.00 C +HETATM 13 O6 UNL 1 4.360 -5.115 -0.832 1.00 0.00 O +HETATM 14 C8 UNL 1 5.071 -3.865 -0.838 1.00 0.00 C +HETATM 15 C9 UNL 1 5.149 -3.163 0.536 1.00 0.00 C +HETATM 16 C10 UNL 1 5.751 -4.076 1.617 1.00 0.00 C +HETATM 17 O7 UNL 1 7.135 -4.301 1.374 1.00 0.00 O +HETATM 18 O8 UNL 1 5.977 -1.988 0.478 1.00 0.00 O +HETATM 19 C11 UNL 1 5.736 -1.110 -0.622 1.00 0.00 C +HETATM 20 O9 UNL 1 5.521 0.210 -0.100 1.00 0.00 O +HETATM 21 C12 UNL 1 6.762 0.909 0.159 1.00 0.00 C +HETATM 22 C13 UNL 1 6.555 1.744 1.438 1.00 0.00 C +HETATM 23 C14 UNL 1 7.853 2.285 2.066 1.00 0.00 C +HETATM 24 O10 UNL 1 8.794 1.233 2.260 1.00 0.00 O +HETATM 25 O11 UNL 1 5.576 2.786 1.248 1.00 0.00 O +HETATM 26 C15 UNL 1 5.861 3.663 0.154 1.00 0.00 C +HETATM 27 O12 UNL 1 4.942 4.763 0.101 1.00 0.00 O +HETATM 28 C16 UNL 1 3.538 4.461 0.181 1.00 0.00 C +HETATM 29 C17 UNL 1 2.754 5.537 -0.613 1.00 0.00 C +HETATM 30 C18 UNL 1 3.118 5.520 -2.112 1.00 0.00 C +HETATM 31 O13 UNL 1 4.467 5.876 -2.391 1.00 0.00 O +HETATM 32 O14 UNL 1 1.320 5.451 -0.515 1.00 0.00 O +HETATM 33 C19 UNL 1 0.843 4.719 0.617 1.00 0.00 C +HETATM 34 O15 UNL 1 -0.560 4.912 0.834 1.00 0.00 O +HETATM 35 C20 UNL 1 -1.045 6.274 0.726 1.00 0.00 C +HETATM 36 C21 UNL 1 -2.025 6.486 1.892 1.00 0.00 C +HETATM 37 C22 UNL 1 -2.229 7.957 2.299 1.00 0.00 C +HETATM 38 O16 UNL 1 -0.986 8.559 2.637 1.00 0.00 O +HETATM 39 O17 UNL 1 -3.254 5.811 1.622 1.00 0.00 O +HETATM 40 C23 UNL 1 -3.990 6.290 0.504 1.00 0.00 C +HETATM 41 O18 UNL 1 -4.945 5.310 0.089 1.00 0.00 O +HETATM 42 C24 UNL 1 -4.433 4.064 -0.404 1.00 0.00 C +HETATM 43 C25 UNL 1 -5.513 3.419 -1.308 1.00 0.00 C +HETATM 44 C26 UNL 1 -5.778 4.248 -2.578 1.00 0.00 C +HETATM 45 O19 UNL 1 -6.291 5.548 -2.291 1.00 0.00 O +HETATM 46 O20 UNL 1 -5.097 2.122 -1.732 1.00 0.00 O +HETATM 47 C27 UNL 1 -4.849 1.186 -0.677 1.00 0.00 C +HETATM 48 O21 UNL 1 -5.787 0.115 -0.811 1.00 0.00 O +HETATM 49 C28 UNL 1 -5.439 -1.083 -0.106 1.00 0.00 C +HETATM 50 C29 UNL 1 -5.056 -2.267 -1.020 1.00 0.00 C +HETATM 51 C30 UNL 1 -3.889 -1.959 -1.974 1.00 0.00 C +HETATM 52 O22 UNL 1 -4.287 -1.097 -3.028 1.00 0.00 O +HETATM 53 O23 UNL 1 -4.656 -3.417 -0.243 1.00 0.00 O +HETATM 54 C31 UNL 1 -5.356 -3.609 0.985 1.00 0.00 C +HETATM 55 O24 UNL 1 -5.579 -4.990 1.286 1.00 0.00 O +HETATM 56 C32 UNL 1 -4.507 -5.937 1.189 1.00 0.00 C +HETATM 57 C33 UNL 1 -4.259 -6.400 -0.251 1.00 0.00 C +HETATM 58 O25 UNL 1 -5.428 -7.066 -0.762 1.00 0.00 O +HETATM 59 C34 UNL 1 -3.093 -7.381 -0.258 1.00 0.00 C +HETATM 60 O26 UNL 1 -2.909 -7.893 -1.593 1.00 0.00 O +HETATM 61 C35 UNL 1 -6.761 -2.973 1.000 1.00 0.00 C +HETATM 62 O27 UNL 1 -7.588 -3.610 0.005 1.00 0.00 O +HETATM 63 C36 UNL 1 -6.679 -1.475 0.723 1.00 0.00 C +HETATM 64 O28 UNL 1 -6.603 -0.774 1.975 1.00 0.00 O +HETATM 65 C37 UNL 1 -4.845 1.805 0.748 1.00 0.00 C +HETATM 66 O29 UNL 1 -6.178 2.057 1.237 1.00 0.00 O +HETATM 67 C38 UNL 1 -4.048 3.117 0.759 1.00 0.00 C +HETATM 68 O30 UNL 1 -2.647 2.798 0.713 1.00 0.00 O +HETATM 69 C39 UNL 1 -3.147 6.899 -0.651 1.00 0.00 C +HETATM 70 O31 UNL 1 -3.752 6.727 -1.943 1.00 0.00 O +HETATM 71 C40 UNL 1 -1.702 6.380 -0.666 1.00 0.00 C +HETATM 72 O32 UNL 1 -0.883 7.253 -1.468 1.00 0.00 O +HETATM 73 C41 UNL 1 1.681 4.983 1.884 1.00 0.00 C +HETATM 74 O33 UNL 1 1.779 6.379 2.224 1.00 0.00 O +HETATM 75 C42 UNL 1 3.102 4.445 1.667 1.00 0.00 C +HETATM 76 O34 UNL 1 3.140 3.088 2.141 1.00 0.00 O +HETATM 77 C43 UNL 1 6.002 2.912 -1.192 1.00 0.00 C +HETATM 78 O35 UNL 1 4.768 2.316 -1.621 1.00 0.00 O +HETATM 79 C44 UNL 1 7.068 1.806 -1.059 1.00 0.00 C +HETATM 80 O36 UNL 1 8.370 2.384 -0.961 1.00 0.00 O +HETATM 81 C45 UNL 1 4.507 -1.465 -1.475 1.00 0.00 C +HETATM 82 O37 UNL 1 3.298 -1.304 -0.714 1.00 0.00 O +HETATM 83 C46 UNL 1 4.617 -2.904 -1.968 1.00 0.00 C +HETATM 84 O38 UNL 1 5.576 -2.952 -3.039 1.00 0.00 O +HETATM 85 C47 UNL 1 2.640 -6.502 0.046 1.00 0.00 C +HETATM 86 O39 UNL 1 3.030 -7.488 -0.934 1.00 0.00 O +HETATM 87 C48 UNL 1 1.147 -6.658 0.353 1.00 0.00 C +HETATM 88 O40 UNL 1 0.930 -6.360 1.744 1.00 0.00 O +HETATM 89 H1 UNL 1 -2.631 -8.290 3.636 1.00 0.00 H +HETATM 90 H2 UNL 1 -2.003 -6.117 3.653 1.00 0.00 H +HETATM 91 H3 UNL 1 -3.764 -6.323 3.884 1.00 0.00 H +HETATM 92 H4 UNL 1 -3.278 -4.525 2.316 1.00 0.00 H +HETATM 93 H5 UNL 1 -1.269 -7.434 0.896 1.00 0.00 H +HETATM 94 H6 UNL 1 0.087 -4.814 -0.017 1.00 0.00 H +HETATM 95 H7 UNL 1 1.267 -6.377 -2.380 1.00 0.00 H +HETATM 96 H8 UNL 1 0.740 -4.175 -3.608 1.00 0.00 H +HETATM 97 H9 UNL 1 -0.598 -5.313 -3.349 1.00 0.00 H +HETATM 98 H10 UNL 1 -1.325 -4.046 -1.679 1.00 0.00 H +HETATM 99 H11 UNL 1 2.766 -4.362 0.302 1.00 0.00 H +HETATM 100 H12 UNL 1 6.100 -4.155 -1.092 1.00 0.00 H +HETATM 101 H13 UNL 1 4.158 -2.871 0.889 1.00 0.00 H +HETATM 102 H14 UNL 1 5.242 -5.043 1.665 1.00 0.00 H +HETATM 103 H15 UNL 1 5.667 -3.597 2.595 1.00 0.00 H +HETATM 104 H16 UNL 1 7.530 -3.413 1.254 1.00 0.00 H +HETATM 105 H17 UNL 1 6.624 -1.126 -1.262 1.00 0.00 H +HETATM 106 H18 UNL 1 7.576 0.190 0.323 1.00 0.00 H +HETATM 107 H19 UNL 1 6.109 1.067 2.181 1.00 0.00 H +HETATM 108 H20 UNL 1 7.623 2.734 3.037 1.00 0.00 H +HETATM 109 H21 UNL 1 8.325 3.064 1.464 1.00 0.00 H +HETATM 110 H22 UNL 1 9.563 1.626 2.712 1.00 0.00 H +HETATM 111 H23 UNL 1 6.818 4.150 0.363 1.00 0.00 H +HETATM 112 H24 UNL 1 3.317 3.485 -0.257 1.00 0.00 H +HETATM 113 H25 UNL 1 3.050 6.524 -0.231 1.00 0.00 H +HETATM 114 H26 UNL 1 2.473 6.221 -2.654 1.00 0.00 H +HETATM 115 H27 UNL 1 2.929 4.530 -2.545 1.00 0.00 H +HETATM 116 H28 UNL 1 4.868 6.244 -1.579 1.00 0.00 H +HETATM 117 H29 UNL 1 0.926 3.654 0.371 1.00 0.00 H +HETATM 118 H30 UNL 1 -0.217 6.979 0.812 1.00 0.00 H +HETATM 119 H31 UNL 1 -1.594 5.982 2.768 1.00 0.00 H +HETATM 120 H32 UNL 1 -2.897 8.015 3.167 1.00 0.00 H +HETATM 121 H33 UNL 1 -2.690 8.549 1.503 1.00 0.00 H +HETATM 122 H34 UNL 1 -1.152 9.508 2.795 1.00 0.00 H +HETATM 123 H35 UNL 1 -4.613 7.106 0.884 1.00 0.00 H +HETATM 124 H36 UNL 1 -3.552 4.247 -1.023 1.00 0.00 H +HETATM 125 H37 UNL 1 -6.471 3.357 -0.776 1.00 0.00 H +HETATM 126 H38 UNL 1 -6.494 3.731 -3.228 1.00 0.00 H +HETATM 127 H39 UNL 1 -4.859 4.359 -3.162 1.00 0.00 H +HETATM 128 H40 UNL 1 -7.168 5.416 -1.894 1.00 0.00 H +HETATM 129 H41 UNL 1 -3.847 0.794 -0.887 1.00 0.00 H +HETATM 130 H42 UNL 1 -4.600 -0.898 0.577 1.00 0.00 H +HETATM 131 H43 UNL 1 -5.920 -2.540 -1.643 1.00 0.00 H +HETATM 132 H44 UNL 1 -3.050 -1.500 -1.430 1.00 0.00 H +HETATM 133 H45 UNL 1 -3.519 -2.890 -2.419 1.00 0.00 H +HETATM 134 H46 UNL 1 -3.494 -0.889 -3.557 1.00 0.00 H +HETATM 135 H47 UNL 1 -4.765 -3.163 1.792 1.00 0.00 H +HETATM 136 H48 UNL 1 -4.938 -6.799 1.717 1.00 0.00 H +HETATM 137 H49 UNL 1 -4.061 -5.576 -0.941 1.00 0.00 H +HETATM 138 H50 UNL 1 -5.126 -7.507 -1.583 1.00 0.00 H +HETATM 139 H51 UNL 1 -3.354 -8.252 0.356 1.00 0.00 H +HETATM 140 H52 UNL 1 -2.111 -7.437 -1.936 1.00 0.00 H +HETATM 141 H53 UNL 1 -7.243 -3.170 1.965 1.00 0.00 H +HETATM 142 H54 UNL 1 -7.340 -4.558 0.023 1.00 0.00 H +HETATM 143 H55 UNL 1 -7.596 -1.143 0.218 1.00 0.00 H +HETATM 144 H56 UNL 1 -7.337 -0.119 1.966 1.00 0.00 H +HETATM 145 H57 UNL 1 -4.397 1.086 1.445 1.00 0.00 H +HETATM 146 H58 UNL 1 -6.094 2.228 2.192 1.00 0.00 H +HETATM 147 H59 UNL 1 -4.227 3.599 1.725 1.00 0.00 H +HETATM 148 H60 UNL 1 -2.153 3.642 0.743 1.00 0.00 H +HETATM 149 H61 UNL 1 -3.104 7.987 -0.513 1.00 0.00 H +HETATM 150 H62 UNL 1 -4.695 6.490 -1.828 1.00 0.00 H +HETATM 151 H63 UNL 1 -1.681 5.412 -1.182 1.00 0.00 H +HETATM 152 H64 UNL 1 -0.075 6.748 -1.673 1.00 0.00 H +HETATM 153 H65 UNL 1 1.209 4.495 2.744 1.00 0.00 H +HETATM 154 H66 UNL 1 1.626 6.907 1.423 1.00 0.00 H +HETATM 155 H67 UNL 1 3.811 5.014 2.282 1.00 0.00 H +HETATM 156 H68 UNL 1 4.090 2.837 2.126 1.00 0.00 H +HETATM 157 H69 UNL 1 6.291 3.630 -1.964 1.00 0.00 H +HETATM 158 H70 UNL 1 4.541 1.646 -0.945 1.00 0.00 H +HETATM 159 H71 UNL 1 7.042 1.195 -1.971 1.00 0.00 H +HETATM 160 H72 UNL 1 9.024 1.659 -1.009 1.00 0.00 H +HETATM 161 H73 UNL 1 4.441 -0.768 -2.319 1.00 0.00 H +HETATM 162 H74 UNL 1 3.401 -0.470 -0.213 1.00 0.00 H +HETATM 163 H75 UNL 1 3.668 -3.195 -2.417 1.00 0.00 H +HETATM 164 H76 UNL 1 5.493 -3.843 -3.440 1.00 0.00 H +HETATM 165 H77 UNL 1 3.244 -6.705 0.938 1.00 0.00 H +HETATM 166 H78 UNL 1 3.920 -7.207 -1.226 1.00 0.00 H +HETATM 167 H79 UNL 1 0.864 -7.707 0.214 1.00 0.00 H +HETATM 168 H80 UNL 1 0.140 -5.788 1.827 1.00 0.00 H +CONECT 1 2 89 +CONECT 2 3 90 91 +CONECT 3 4 56 92 +CONECT 4 5 +CONECT 5 6 59 93 +CONECT 6 7 +CONECT 7 8 87 94 +CONECT 8 9 11 95 +CONECT 9 10 96 97 +CONECT 10 98 +CONECT 11 12 +CONECT 12 13 85 99 +CONECT 13 14 +CONECT 14 15 83 100 +CONECT 15 16 18 101 +CONECT 16 17 102 103 +CONECT 17 104 +CONECT 18 19 +CONECT 19 20 81 105 +CONECT 20 21 +CONECT 21 22 79 106 +CONECT 22 23 25 107 +CONECT 23 24 108 109 +CONECT 24 110 +CONECT 25 26 +CONECT 26 27 77 111 +CONECT 27 28 +CONECT 28 29 75 112 +CONECT 29 30 32 113 +CONECT 30 31 114 115 +CONECT 31 116 +CONECT 32 33 +CONECT 33 34 73 117 +CONECT 34 35 +CONECT 35 36 71 118 +CONECT 36 37 39 119 +CONECT 37 38 120 121 +CONECT 38 122 +CONECT 39 40 +CONECT 40 41 69 123 +CONECT 41 42 +CONECT 42 43 67 124 +CONECT 43 44 46 125 +CONECT 44 45 126 127 +CONECT 45 128 +CONECT 46 47 +CONECT 47 48 65 129 +CONECT 48 49 +CONECT 49 50 63 130 +CONECT 50 51 53 131 +CONECT 51 52 132 133 +CONECT 52 134 +CONECT 53 54 +CONECT 54 55 61 135 +CONECT 55 56 +CONECT 56 57 136 +CONECT 57 58 59 137 +CONECT 58 138 +CONECT 59 60 139 +CONECT 60 140 +CONECT 61 62 63 141 +CONECT 62 142 +CONECT 63 64 143 +CONECT 64 144 +CONECT 65 66 67 145 +CONECT 66 146 +CONECT 67 68 147 +CONECT 68 148 +CONECT 69 70 71 149 +CONECT 70 150 +CONECT 71 72 151 +CONECT 72 152 +CONECT 73 74 75 153 +CONECT 74 154 +CONECT 75 76 155 +CONECT 76 156 +CONECT 77 78 79 157 +CONECT 78 158 +CONECT 79 80 159 +CONECT 80 160 +CONECT 81 82 83 161 +CONECT 82 162 +CONECT 83 84 163 +CONECT 84 164 +CONECT 85 86 87 165 +CONECT 86 166 +CONECT 87 88 167 +CONECT 88 168 +END diff --git a/structures_3d/GDSRMADSINPKSL-HSEONFRVSA-N.sdf b/structures_3d/GDSRMADSINPKSL-HSEONFRVSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1e82ccfcdcbf8822058494c3e1217299205a68ae --- /dev/null +++ b/structures_3d/GDSRMADSINPKSL-HSEONFRVSA-N.sdf @@ -0,0 +1,349 @@ + + RDKit 3D + +168176 0 0 0 0 0 0 0 0999 V2000 + -2.8155 -7.7954 2.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9390 -6.4221 3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1999 -5.5430 1.9234 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0516 -5.5218 1.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8168 -6.7079 0.2971 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0104 -6.3577 -0.8438 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2629 -5.7606 -0.5402 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9927 -5.4506 -1.8557 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1181 -4.6497 -2.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6304 -3.6115 -2.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2018 -4.7160 -1.6266 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9670 -5.0879 -0.4882 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3601 -5.1148 -0.8318 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0710 -3.8649 -0.8381 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.1491 -3.1627 0.5359 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.7509 -4.0760 1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1354 -4.3011 1.3738 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9766 -1.9880 0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7358 -1.1103 -0.6219 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.5211 0.2102 -0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7621 0.9090 0.1591 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.5549 1.7442 1.4376 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.8526 2.2846 2.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7941 1.2330 2.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5758 2.7857 1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8611 3.6630 0.1544 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.9419 4.7633 0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5378 4.4606 0.1808 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.7538 5.5367 -0.6127 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1180 5.5201 -2.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4672 5.8756 -2.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3199 5.4513 -0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8426 4.7192 0.6171 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5600 4.9121 0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0451 6.2745 0.7265 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0254 6.4863 1.8918 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2286 7.9574 2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9862 8.5585 2.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2541 5.8115 1.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9899 6.2904 0.5043 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.9445 5.3096 0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4327 4.0641 -0.4039 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.5132 3.4187 -1.3082 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.7781 4.2484 -2.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2910 5.5478 -2.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0970 2.1223 -1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8486 1.1858 -0.6765 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.7873 0.1148 -0.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4387 -1.0832 -0.1063 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.0563 -2.2669 -1.0202 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.8888 -1.9593 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2872 -1.0967 -3.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6561 -3.4173 -0.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3556 -3.6093 0.9849 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.5792 -4.9898 1.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5073 -5.9369 1.1890 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2589 -6.4001 -0.2510 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.4283 -7.0657 -0.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0926 -7.3815 -0.2576 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9086 -7.8928 -1.5931 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7614 -2.9732 0.9997 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.5880 -3.6099 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6786 -1.4750 0.7226 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.6025 -0.7737 1.9746 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8451 1.8054 0.7484 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.1781 2.0572 1.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0475 3.1166 0.7592 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6468 2.7984 0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1469 6.8993 -0.6510 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.7523 6.7268 -1.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7024 6.3801 -0.6659 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8835 7.2526 -1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6809 4.9830 1.8843 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7790 6.3793 2.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1018 4.4450 1.6673 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1395 3.0877 2.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0016 2.9122 -1.1916 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.7684 2.3162 -1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0681 1.8062 -1.0590 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.3697 2.3838 -0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5070 -1.4646 -1.4749 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2975 -1.3044 -0.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6165 -2.9042 -1.9678 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.5760 -2.9522 -3.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6396 -6.5021 0.0457 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0299 -7.4884 -0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1474 -6.6584 0.3526 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9301 -6.3597 1.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6314 -8.2902 3.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0029 -6.1169 3.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7638 -6.3227 3.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2784 -4.5251 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2686 -7.4343 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0868 -4.8141 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2668 -6.3771 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7404 -4.1752 -3.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5981 -5.3131 -3.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3254 -4.0461 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7658 -4.3624 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0996 -4.1548 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1582 -2.8708 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2420 -5.0427 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6667 -3.5967 2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5300 -3.4135 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6242 -1.1262 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5756 0.1900 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1093 1.0673 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6225 2.7342 3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3246 3.0636 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5629 1.6256 2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8184 4.1499 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3173 3.4851 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0497 6.5238 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4729 6.2205 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9288 4.5300 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8675 6.2436 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9264 3.6536 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2173 6.9793 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5943 5.9819 2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8968 8.0149 3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6903 8.5492 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1525 9.5084 2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6129 7.1055 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5521 4.2466 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4710 3.3570 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4939 3.7313 -3.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8590 4.3593 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1677 5.4164 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8474 0.7940 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6004 -0.8976 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9198 -2.5399 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0497 -1.5003 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5191 -2.8896 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4939 -0.8893 -3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7647 -3.1626 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9379 -6.7992 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0615 -5.5764 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1255 -7.5071 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3543 -8.2525 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1112 -7.4370 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2433 -3.1699 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3402 -4.5584 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5957 -1.1430 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3366 -0.1192 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3972 1.0865 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0936 2.2281 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2268 3.5994 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1531 3.6421 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1044 7.9872 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6953 6.4902 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6805 5.4116 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0753 6.7483 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2092 4.4946 2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6264 6.9071 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8114 5.0138 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0902 2.8366 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2906 3.6304 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5409 1.6462 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0422 1.1946 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0239 1.6589 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4409 -0.7677 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4006 -0.4704 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6678 -3.1946 -2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4926 -3.8426 -3.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2441 -6.7055 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9205 -7.2073 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8642 -7.7071 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1404 -5.7884 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 8 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 15 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 22 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 29 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 36 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 43 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 50 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 57 59 1 0 + 59 60 1 0 + 54 61 1 0 + 61 62 1 0 + 61 63 1 0 + 63 64 1 0 + 47 65 1 0 + 65 66 1 0 + 65 67 1 0 + 67 68 1 0 + 40 69 1 0 + 69 70 1 0 + 69 71 1 0 + 71 72 1 0 + 33 73 1 0 + 73 74 1 0 + 73 75 1 0 + 75 76 1 0 + 26 77 1 0 + 77 78 1 0 + 77 79 1 0 + 79 80 1 0 + 19 81 1 0 + 81 82 1 0 + 81 83 1 0 + 83 84 1 0 + 12 85 1 0 + 85 86 1 0 + 85 87 1 0 + 87 88 1 0 + 56 3 1 0 + 59 5 1 0 + 87 7 1 0 + 83 14 1 0 + 79 21 1 0 + 75 28 1 0 + 71 35 1 0 + 67 42 1 0 + 63 49 1 0 + 1 89 1 0 + 2 90 1 0 + 2 91 1 0 + 3 92 1 1 + 5 93 1 1 + 7 94 1 1 + 8 95 1 6 + 9 96 1 0 + 9 97 1 0 + 10 98 1 0 + 12 99 1 1 + 14100 1 6 + 15101 1 1 + 16102 1 0 + 16103 1 0 + 17104 1 0 + 19105 1 6 + 21106 1 1 + 22107 1 1 + 23108 1 0 + 23109 1 0 + 24110 1 0 + 26111 1 1 + 28112 1 6 + 29113 1 1 + 30114 1 0 + 30115 1 0 + 31116 1 0 + 33117 1 6 + 35118 1 6 + 36119 1 1 + 37120 1 0 + 37121 1 0 + 38122 1 0 + 40123 1 1 + 42124 1 6 + 43125 1 1 + 44126 1 0 + 44127 1 0 + 45128 1 0 + 47129 1 6 + 49130 1 1 + 50131 1 6 + 51132 1 0 + 51133 1 0 + 52134 1 0 + 54135 1 1 + 56136 1 1 + 57137 1 6 + 58138 1 0 + 59139 1 1 + 60140 1 0 + 61141 1 1 + 62142 1 0 + 63143 1 6 + 64144 1 0 + 65145 1 1 + 66146 1 0 + 67147 1 1 + 68148 1 0 + 69149 1 1 + 70150 1 0 + 71151 1 6 + 72152 1 0 + 73153 1 1 + 74154 1 0 + 75155 1 1 + 76156 1 0 + 77157 1 6 + 78158 1 0 + 79159 1 6 + 80160 1 0 + 81161 1 6 + 82162 1 0 + 83163 1 6 + 84164 1 0 + 85165 1 1 + 86166 1 0 + 87167 1 1 + 88168 1 0 +M END diff --git a/structures_3d/GDSRMADSINPKSL-HSEONFRVSA-N.xyz b/structures_3d/GDSRMADSINPKSL-HSEONFRVSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fc1f217b05e13b68c1f9e82ac58b564d5a8da2ed --- /dev/null +++ b/structures_3d/GDSRMADSINPKSL-HSEONFRVSA-N.xyz @@ -0,0 +1,170 @@ +168 + +O -2.815499 -7.795367 2.813155 +C -2.939015 -6.422132 3.167296 +C -3.199909 -5.543027 1.923423 +O -2.051615 -5.521754 1.053922 +C -1.816809 -6.707895 0.297116 +O -1.010351 -6.357717 -0.843808 +C 0.262904 -5.760632 -0.540190 +C 0.992744 -5.450622 -1.855725 +C 0.118056 -4.649674 -2.844016 +O -0.630409 -3.611517 -2.206319 +O 2.201814 -4.715967 -1.626578 +C 2.967040 -5.087922 -0.488224 +O 4.360061 -5.114842 -0.831785 +C 5.071025 -3.864931 -0.838126 +C 5.149142 -3.162706 0.535911 +C 5.750936 -4.075950 1.616933 +O 7.135375 -4.301148 1.373810 +O 5.976643 -1.987979 0.477725 +C 5.735838 -1.110259 -0.621924 +O 5.521121 0.210179 -0.100194 +C 6.762103 0.909020 0.159086 +C 6.554920 1.744189 1.437618 +C 7.852561 2.284621 2.065659 +O 8.794068 1.232969 2.259636 +O 5.575817 2.785721 1.248034 +C 5.861125 3.663020 0.154404 +O 4.941850 4.763251 0.100901 +C 3.537789 4.460641 0.180843 +C 2.753829 5.536740 -0.612712 +C 3.117963 5.520138 -2.112281 +O 4.467187 5.875593 -2.391327 +O 1.319859 5.451348 -0.514762 +C 0.842643 4.719193 0.617085 +O -0.560046 4.912056 0.834354 +C -1.045065 6.274469 0.726458 +C -2.025385 6.486259 1.891751 +C -2.228575 7.957398 2.299055 +O -0.986245 8.558502 2.636528 +O -3.254100 5.811476 1.622400 +C -3.989916 6.290421 0.504280 +O -4.944532 5.309609 0.089165 +C -4.432687 4.064147 -0.403888 +C -5.513217 3.418726 -1.308196 +C -5.778100 4.248356 -2.577555 +O -6.290973 5.547814 -2.291118 +O -5.097018 2.122281 -1.731672 +C -4.848601 1.185778 -0.676544 +O -5.787265 0.114802 -0.810638 +C -5.438654 -1.083177 -0.106295 +C -5.056313 -2.266948 -1.020152 +C -3.888787 -1.959330 -1.973926 +O -4.287222 -1.096728 -3.028366 +O -4.656106 -3.417331 -0.242768 +C -5.355614 -3.609346 0.984942 +O -5.579224 -4.989765 1.286071 +C -4.507291 -5.936886 1.189039 +C -4.258867 -6.400092 -0.251034 +O -5.428309 -7.065692 -0.761863 +C -3.092614 -7.381462 -0.257588 +O -2.908594 -7.892759 -1.593141 +C -6.761382 -2.973165 0.999711 +O -7.587981 -3.609921 0.004992 +C -6.678586 -1.474979 0.722600 +O -6.602543 -0.773678 1.974619 +C -4.845093 1.805369 0.748361 +O -6.178112 2.057186 1.236627 +C -4.047546 3.116561 0.759207 +O -2.646769 2.798401 0.712510 +C -3.146865 6.899270 -0.650999 +O -3.752346 6.726838 -1.942986 +C -1.702365 6.380142 -0.665872 +O -0.883488 7.252606 -1.467997 +C 1.680894 4.983012 1.884339 +O 1.779038 6.379294 2.224158 +C 3.101756 4.444971 1.667337 +O 3.139504 3.087745 2.140603 +C 6.001637 2.912195 -1.191582 +O 4.768358 2.316212 -1.621406 +C 7.068051 1.806176 -1.058983 +O 8.369668 2.383757 -0.960699 +C 4.507018 -1.464639 -1.474909 +O 3.297545 -1.304418 -0.713705 +C 4.616515 -2.904161 -1.967813 +O 5.575998 -2.952194 -3.038547 +C 2.639633 -6.502094 0.045671 +O 3.029898 -7.488367 -0.933678 +C 1.147416 -6.658422 0.352593 +O 0.930081 -6.359718 1.744332 +H -2.631409 -8.290170 3.636315 +H -2.002909 -6.116867 3.653161 +H -3.763850 -6.322734 3.884133 +H -3.278375 -4.525070 2.315864 +H -1.268596 -7.434308 0.896425 +H 0.086805 -4.814146 -0.016591 +H 1.266786 -6.377060 -2.379580 +H 0.740444 -4.175239 -3.608152 +H -0.598098 -5.313126 -3.348828 +H -1.325420 -4.046079 -1.678729 +H 2.765812 -4.362420 0.302244 +H 6.099629 -4.154783 -1.092162 +H 4.158197 -2.870765 0.888818 +H 5.241960 -5.042722 1.665094 +H 5.666687 -3.596681 2.595234 +H 7.529971 -3.413481 1.253799 +H 6.624198 -1.126194 -1.261630 +H 7.575645 0.189996 0.323292 +H 6.109346 1.067257 2.180694 +H 7.622543 2.734217 3.036778 +H 8.324576 3.063628 1.464201 +H 9.562900 1.625575 2.712051 +H 6.818355 4.149929 0.363390 +H 3.317342 3.485051 -0.257262 +H 3.049690 6.523796 -0.231109 +H 2.472936 6.220541 -2.654242 +H 2.928796 4.529954 -2.545006 +H 4.867505 6.243616 -1.579330 +H 0.926423 3.653568 0.370952 +H -0.217335 6.979285 0.811614 +H -1.594266 5.981879 2.768482 +H -2.896804 8.014870 3.166880 +H -2.690267 8.549162 1.503007 +H -1.152492 9.508444 2.795147 +H -4.612949 7.105528 0.884500 +H -3.552122 4.246587 -1.023152 +H -6.471015 3.357034 -0.776344 +H -6.493891 3.731283 -3.227570 +H -4.859029 4.359282 -3.161853 +H -7.167716 5.416387 -1.894374 +H -3.847372 0.794015 -0.886764 +H -4.600413 -0.897551 0.576685 +H -5.919774 -2.539912 -1.643083 +H -3.049651 -1.500334 -1.429980 +H -3.519074 -2.889630 -2.419267 +H -3.493919 -0.889307 -3.556918 +H -4.764660 -3.162556 1.792064 +H -4.937883 -6.799180 1.716641 +H -4.061458 -5.576395 -0.940652 +H -5.125550 -7.507051 -1.583374 +H -3.354334 -8.252452 0.355817 +H -2.111163 -7.436995 -1.935546 +H -7.243311 -3.169915 1.965332 +H -7.340172 -4.558419 0.022910 +H -7.595671 -1.143046 0.218104 +H -7.336553 -0.119224 1.965817 +H -4.397215 1.086459 1.444902 +H -6.093612 2.228056 2.192153 +H -4.226758 3.599353 1.724668 +H -2.153116 3.642093 0.743472 +H -3.104391 7.987227 -0.513057 +H -4.695312 6.490178 -1.827629 +H -1.680536 5.411570 -1.181741 +H -0.075303 6.748296 -1.673103 +H 1.209170 4.494614 2.744094 +H 1.626366 6.907055 1.423351 +H 3.811381 5.013799 2.281560 +H 4.090250 2.836590 2.125978 +H 6.290576 3.630406 -1.964357 +H 4.540882 1.646184 -0.945185 +H 7.042152 1.194558 -1.970768 +H 9.023930 1.658933 -1.008522 +H 4.440878 -0.767710 -2.318655 +H 3.400557 -0.470378 -0.213426 +H 3.667792 -3.194625 -2.416641 +H 5.492643 -3.842610 -3.439716 +H 3.244148 -6.705463 0.938178 +H 3.920477 -7.207348 -1.226302 +H 0.864173 -7.707060 0.213594 +H 0.140402 -5.788383 1.827257 diff --git a/structures_3d/GEDVVYWLPUPJJZ-UHFFFAOYSA-N.pdb b/structures_3d/GEDVVYWLPUPJJZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..594bcc2936f50ef32d4522784aaf620482fe7207 --- /dev/null +++ b/structures_3d/GEDVVYWLPUPJJZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,55 @@ +HETATM 1 C1 UNL 1 4.765 3.133 -0.758 1.00 0.00 C +HETATM 2 C2 UNL 1 3.814 1.971 -0.681 1.00 0.00 C +HETATM 3 C3 UNL 1 2.457 2.216 -0.409 1.00 0.00 C +HETATM 4 C4 UNL 1 1.527 1.177 -0.284 1.00 0.00 C +HETATM 5 C5 UNL 1 1.970 -0.140 -0.422 1.00 0.00 C +HETATM 6 C6 UNL 1 3.323 -0.389 -0.701 1.00 0.00 C +HETATM 7 C7 UNL 1 4.243 0.652 -0.883 1.00 0.00 C +HETATM 8 N1 UNL 1 5.599 0.337 -1.038 1.00 0.00 N +HETATM 9 S1 UNL 1 0.897 -1.547 -0.248 1.00 0.00 S +HETATM 10 C8 UNL 1 -0.617 -0.812 0.125 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.682 -1.595 0.363 1.00 0.00 C +HETATM 12 C10 UNL 1 -3.036 -1.057 0.694 1.00 0.00 C +HETATM 13 N2 UNL 1 -4.057 -1.829 0.945 1.00 0.00 N1+ +HETATM 14 C11 UNL 1 -5.385 -1.292 1.388 1.00 0.00 C +HETATM 15 C12 UNL 1 -3.995 -3.321 0.816 1.00 0.00 C +HETATM 16 C13 UNL 1 -3.134 0.430 0.713 1.00 0.00 C +HETATM 17 C14 UNL 1 -2.073 1.205 0.473 1.00 0.00 C +HETATM 18 C15 UNL 1 -0.722 0.670 0.175 1.00 0.00 C +HETATM 19 N3 UNL 1 0.205 1.551 -0.006 1.00 0.00 N +HETATM 20 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 21 H1 UNL 1 5.577 3.011 -0.034 1.00 0.00 H +HETATM 22 H2 UNL 1 5.182 3.214 -1.767 1.00 0.00 H +HETATM 23 H3 UNL 1 4.264 4.080 -0.530 1.00 0.00 H +HETATM 24 H4 UNL 1 2.109 3.239 -0.276 1.00 0.00 H +HETATM 25 H5 UNL 1 3.674 -1.416 -0.780 1.00 0.00 H +HETATM 26 H6 UNL 1 5.778 -0.564 -1.471 1.00 0.00 H +HETATM 27 H7 UNL 1 6.159 1.073 -1.457 1.00 0.00 H +HETATM 28 H8 UNL 1 -1.546 -2.672 0.327 1.00 0.00 H +HETATM 29 H9 UNL 1 -5.226 -0.559 2.184 1.00 0.00 H +HETATM 30 H10 UNL 1 -5.878 -0.846 0.521 1.00 0.00 H +HETATM 31 H11 UNL 1 -5.996 -2.105 1.791 1.00 0.00 H +HETATM 32 H12 UNL 1 -3.548 -3.576 -0.149 1.00 0.00 H +HETATM 33 H13 UNL 1 -3.407 -3.711 1.650 1.00 0.00 H +HETATM 34 H14 UNL 1 -5.006 -3.737 0.844 1.00 0.00 H +HETATM 35 H15 UNL 1 -4.082 0.920 0.912 1.00 0.00 H +HETATM 36 H16 UNL 1 -2.153 2.289 0.487 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 7 7 +CONECT 3 4 4 24 +CONECT 4 5 19 +CONECT 5 6 6 9 +CONECT 6 7 25 +CONECT 7 8 +CONECT 8 26 27 +CONECT 9 10 +CONECT 10 11 11 18 +CONECT 11 12 28 +CONECT 12 13 13 16 +CONECT 13 14 15 +CONECT 14 29 30 31 +CONECT 15 32 33 34 +CONECT 16 17 17 35 +CONECT 17 18 36 +CONECT 18 19 19 +END diff --git a/structures_3d/GEDVVYWLPUPJJZ-UHFFFAOYSA-N.sdf b/structures_3d/GEDVVYWLPUPJJZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b3ea9dd6e2e87b76e3204a0d55bfca1188e3b0ce --- /dev/null +++ b/structures_3d/GEDVVYWLPUPJJZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,79 @@ + + RDKit 3D + + 36 37 0 0 0 0 0 0 0 0999 V2000 + 4.7647 3.1335 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8136 1.9706 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4567 2.2156 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5266 1.1767 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9696 -0.1400 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3233 -0.3892 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2431 0.6518 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5991 0.3371 -1.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8973 -1.5469 -0.2476 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6173 -0.8124 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6817 -1.5947 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0360 -1.0570 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0574 -1.8289 0.9454 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3851 -1.2919 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9951 -3.3212 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1339 0.4303 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0728 1.2048 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7220 0.6702 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2045 1.5511 -0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5767 3.0108 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1825 3.2137 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2638 4.0804 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1094 3.2389 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6743 -1.4163 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7783 -0.5640 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1593 1.0729 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5458 -2.6715 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2265 -0.5594 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8781 -0.8460 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9959 -2.1046 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5484 -3.5755 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4066 -3.7114 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0058 -3.7368 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0816 0.9196 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1529 2.2895 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 12 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 7 2 2 0 + 19 4 1 0 + 18 10 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 3 24 1 0 + 6 25 1 0 + 8 26 1 0 + 8 27 1 0 + 11 28 1 0 + 14 29 1 0 + 14 30 1 0 + 14 31 1 0 + 15 32 1 0 + 15 33 1 0 + 15 34 1 0 + 16 35 1 0 + 17 36 1 0 +M CHG 2 13 1 20 -1 +M END diff --git a/structures_3d/GEDVVYWLPUPJJZ-UHFFFAOYSA-N.xyz b/structures_3d/GEDVVYWLPUPJJZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8bc5e7eb01423ba6b2689032452be79a12f56915 --- /dev/null +++ b/structures_3d/GEDVVYWLPUPJJZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,38 @@ +36 + +C 4.764663 3.133492 -0.758032 +C 3.813596 1.970648 -0.680732 +C 2.456654 2.215634 -0.409096 +C 1.526643 1.176690 -0.283524 +C 1.969551 -0.139957 -0.421703 +C 3.323258 -0.389179 -0.701288 +C 4.243137 0.651815 -0.882522 +N 5.599141 0.337100 -1.038357 +S 0.897252 -1.546892 -0.247560 +C -0.617312 -0.812416 0.125055 +C -1.681704 -1.594678 0.363386 +C -3.035965 -1.056962 0.694319 +N -4.057362 -1.828863 0.945378 +C -5.385105 -1.291898 1.388338 +C -3.995054 -3.321161 0.815702 +C -3.133851 0.430275 0.713261 +C -2.072820 1.204782 0.473043 +C -0.722002 0.670186 0.174628 +N 0.204500 1.551066 -0.005905 +Cl 0.000000 0.000000 0.000000 +H 5.576742 3.010775 -0.034107 +H 5.182480 3.213742 -1.766686 +H 4.263812 4.080444 -0.530131 +H 2.109402 3.238912 -0.275767 +H 3.674295 -1.416308 -0.779574 +H 5.778267 -0.563952 -1.470529 +H 6.159300 1.072927 -1.457263 +H -1.545784 -2.671543 0.327003 +H -5.226470 -0.559391 2.184307 +H -5.878068 -0.845989 0.520944 +H -5.995853 -2.104613 1.790603 +H -3.548416 -3.575501 -0.149271 +H -3.406567 -3.711401 1.649782 +H -5.005842 -3.736840 0.844093 +H -4.081640 0.919598 0.911619 +H -2.152877 2.289458 0.486678 diff --git a/structures_3d/GEJJWYZZKKKSEV-KGLIPLIRSA-N.pdb b/structures_3d/GEJJWYZZKKKSEV-KGLIPLIRSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bc17569d38da5ac2bd8e14a9d39a28422f4a69d5 --- /dev/null +++ b/structures_3d/GEJJWYZZKKKSEV-KGLIPLIRSA-N.pdb @@ -0,0 +1,48 @@ +HETATM 1 N1 UNL 1 0.064 0.946 -1.746 1.00 0.00 N +HETATM 2 C1 UNL 1 0.401 0.644 -0.341 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.409 -0.555 0.271 1.00 0.00 C +HETATM 4 O1 UNL 1 -0.151 -0.659 1.681 1.00 0.00 O +HETATM 5 C3 UNL 1 -1.915 -0.456 0.086 1.00 0.00 C +HETATM 6 C4 UNL 1 -2.605 -1.437 -0.643 1.00 0.00 C +HETATM 7 C5 UNL 1 -3.990 -1.363 -0.800 1.00 0.00 C +HETATM 8 C6 UNL 1 -4.703 -0.311 -0.229 1.00 0.00 C +HETATM 9 C7 UNL 1 -4.032 0.668 0.501 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.647 0.596 0.658 1.00 0.00 C +HETATM 11 C9 UNL 1 1.910 0.444 -0.223 1.00 0.00 C +HETATM 12 C10 UNL 1 2.684 1.374 0.490 1.00 0.00 C +HETATM 13 C11 UNL 1 4.068 1.220 0.595 1.00 0.00 C +HETATM 14 C12 UNL 1 4.699 0.138 -0.014 1.00 0.00 C +HETATM 15 C13 UNL 1 3.947 -0.792 -0.729 1.00 0.00 C +HETATM 16 C14 UNL 1 2.562 -0.640 -0.834 1.00 0.00 C +HETATM 17 H1 UNL 1 0.303 0.148 -2.328 1.00 0.00 H +HETATM 18 H2 UNL 1 0.661 1.712 -2.058 1.00 0.00 H +HETATM 19 H3 UNL 1 0.139 1.539 0.240 1.00 0.00 H +HETATM 20 H4 UNL 1 -0.062 -1.496 -0.172 1.00 0.00 H +HETATM 21 H5 UNL 1 -0.917 -1.106 2.079 1.00 0.00 H +HETATM 22 H6 UNL 1 -2.067 -2.266 -1.099 1.00 0.00 H +HETATM 23 H7 UNL 1 -4.514 -2.126 -1.371 1.00 0.00 H +HETATM 24 H8 UNL 1 -5.781 -0.252 -0.354 1.00 0.00 H +HETATM 25 H9 UNL 1 -4.586 1.491 0.945 1.00 0.00 H +HETATM 26 H10 UNL 1 -2.138 1.367 1.233 1.00 0.00 H +HETATM 27 H11 UNL 1 2.211 2.224 0.977 1.00 0.00 H +HETATM 28 H12 UNL 1 4.653 1.945 1.156 1.00 0.00 H +HETATM 29 H13 UNL 1 5.775 0.018 0.070 1.00 0.00 H +HETATM 30 H14 UNL 1 4.439 -1.637 -1.203 1.00 0.00 H +HETATM 31 H15 UNL 1 1.999 -1.378 -1.400 1.00 0.00 H +CONECT 1 2 17 18 +CONECT 2 3 11 19 +CONECT 3 4 5 20 +CONECT 4 21 +CONECT 5 6 6 10 +CONECT 6 7 22 +CONECT 7 8 8 23 +CONECT 8 9 24 +CONECT 9 10 10 25 +CONECT 10 26 +CONECT 11 12 12 16 +CONECT 12 13 27 +CONECT 13 14 14 28 +CONECT 14 15 29 +CONECT 15 16 16 30 +CONECT 16 31 +END diff --git a/structures_3d/GEJJWYZZKKKSEV-KGLIPLIRSA-N.sdf b/structures_3d/GEJJWYZZKKKSEV-KGLIPLIRSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4aca8d914b6289be1ba714c71711096ec14fc199 --- /dev/null +++ b/structures_3d/GEJJWYZZKKKSEV-KGLIPLIRSA-N.sdf @@ -0,0 +1,68 @@ + + RDKit 3D + + 31 32 0 0 0 0 0 0 0 0999 V2000 + 0.0638 0.9463 -1.7461 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4005 0.6445 -0.3405 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4089 -0.5550 0.2706 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1506 -0.6587 1.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9150 -0.4565 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6045 -1.4374 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9901 -1.3632 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7026 -0.3110 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0318 0.6683 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6469 0.5962 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9100 0.4438 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6840 1.3737 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0680 1.2202 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6986 0.1381 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9468 -0.7915 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5625 -0.6402 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3032 0.1477 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6609 1.7115 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1392 1.5391 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0619 -1.4964 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9167 -1.1062 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0674 -2.2660 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5136 -2.1255 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7805 -0.2524 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5859 1.4910 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1378 1.3674 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2108 2.2239 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6525 1.9450 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7754 0.0184 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4387 -1.6367 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9993 -1.3783 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 10 5 1 0 + 16 11 1 0 + 1 17 1 0 + 1 18 1 0 + 2 19 1 1 + 3 20 1 6 + 4 21 1 0 + 6 22 1 0 + 7 23 1 0 + 8 24 1 0 + 9 25 1 0 + 10 26 1 0 + 12 27 1 0 + 13 28 1 0 + 14 29 1 0 + 15 30 1 0 + 16 31 1 0 +M END diff --git a/structures_3d/GEJJWYZZKKKSEV-KGLIPLIRSA-N.xyz b/structures_3d/GEJJWYZZKKKSEV-KGLIPLIRSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7e6d85ea4e8977869a1279b1d25f0da82d6f191f --- /dev/null +++ b/structures_3d/GEJJWYZZKKKSEV-KGLIPLIRSA-N.xyz @@ -0,0 +1,33 @@ +31 + +N 0.063843 0.946340 -1.746091 +C 0.400511 0.644474 -0.340502 +C -0.408901 -0.555047 0.270624 +O -0.150623 -0.658709 1.680561 +C -1.914999 -0.456473 0.085549 +C -2.604528 -1.437434 -0.643358 +C -3.990061 -1.363161 -0.799943 +C -4.702648 -0.310977 -0.228516 +C -4.031772 0.668346 0.500514 +C -2.646877 0.596158 0.658345 +C 1.910039 0.443767 -0.222735 +C 2.684018 1.373675 0.490286 +C 4.067961 1.220225 0.595112 +C 4.698623 0.138091 -0.013949 +C 3.946849 -0.791547 -0.728508 +C 2.562496 -0.640249 -0.834495 +H 0.303210 0.147655 -2.328375 +H 0.660928 1.711501 -2.058076 +H 0.139195 1.539106 0.239961 +H -0.061907 -1.496386 -0.171973 +H -0.916743 -1.106187 2.079262 +H -2.067427 -2.266013 -1.099091 +H -4.513573 -2.125537 -1.370959 +H -5.780536 -0.252381 -0.353819 +H -4.585946 1.491004 0.944712 +H -2.137813 1.367425 1.232724 +H 2.210773 2.223885 0.976946 +H 4.652542 1.945045 1.155589 +H 5.775379 0.018372 0.070375 +H 4.438678 -1.636686 -1.202960 +H 1.999307 -1.378284 -1.399712 diff --git a/structures_3d/GEJJWYZZKKKSEV-UONOGXRCSA-N.pdb b/structures_3d/GEJJWYZZKKKSEV-UONOGXRCSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ead025033e5041aba22ddceb971008f49ca7a076 --- /dev/null +++ b/structures_3d/GEJJWYZZKKKSEV-UONOGXRCSA-N.pdb @@ -0,0 +1,48 @@ +HETATM 1 C1 UNL 1 -4.579 -0.241 -0.650 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.870 -1.143 0.140 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.530 -0.901 0.450 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.878 0.246 -0.034 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.611 1.151 -0.820 1.00 0.00 C +HETATM 6 C6 UNL 1 -3.950 0.906 -1.129 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.423 0.549 0.309 1.00 0.00 C +HETATM 8 C8 UNL 1 0.525 -0.688 0.096 1.00 0.00 C +HETATM 9 C9 UNL 1 1.946 -0.350 -0.326 1.00 0.00 C +HETATM 10 C10 UNL 1 2.662 0.721 0.231 1.00 0.00 C +HETATM 11 C11 UNL 1 3.972 0.992 -0.172 1.00 0.00 C +HETATM 12 C12 UNL 1 4.589 0.190 -1.129 1.00 0.00 C +HETATM 13 C13 UNL 1 3.900 -0.887 -1.679 1.00 0.00 C +HETATM 14 C14 UNL 1 2.591 -1.158 -1.277 1.00 0.00 C +HETATM 15 O1 UNL 1 0.611 -1.462 1.304 1.00 0.00 O +HETATM 16 N1 UNL 1 -0.359 1.070 1.697 1.00 0.00 N +HETATM 17 H1 UNL 1 -5.621 -0.432 -0.891 1.00 0.00 H +HETATM 18 H2 UNL 1 -4.360 -2.037 0.517 1.00 0.00 H +HETATM 19 H3 UNL 1 -2.000 -1.618 1.074 1.00 0.00 H +HETATM 20 H4 UNL 1 -2.142 2.056 -1.200 1.00 0.00 H +HETATM 21 H5 UNL 1 -4.504 1.612 -1.742 1.00 0.00 H +HETATM 22 H6 UNL 1 -0.090 1.346 -0.367 1.00 0.00 H +HETATM 23 H7 UNL 1 0.088 -1.342 -0.670 1.00 0.00 H +HETATM 24 H8 UNL 1 2.212 1.357 0.990 1.00 0.00 H +HETATM 25 H9 UNL 1 4.512 1.827 0.267 1.00 0.00 H +HETATM 26 H10 UNL 1 5.610 0.400 -1.439 1.00 0.00 H +HETATM 27 H11 UNL 1 4.384 -1.522 -2.417 1.00 0.00 H +HETATM 28 H12 UNL 1 2.075 -2.014 -1.708 1.00 0.00 H +HETATM 29 H13 UNL 1 1.011 -0.852 1.952 1.00 0.00 H +HETATM 30 H14 UNL 1 -0.997 1.865 1.757 1.00 0.00 H +HETATM 31 H15 UNL 1 -0.773 0.360 2.304 1.00 0.00 H +CONECT 1 2 2 6 17 +CONECT 2 3 18 +CONECT 3 4 4 19 +CONECT 4 5 7 +CONECT 5 6 6 20 +CONECT 6 21 +CONECT 7 8 16 22 +CONECT 8 9 15 23 +CONECT 9 10 10 14 +CONECT 10 11 24 +CONECT 11 12 12 25 +CONECT 12 13 26 +CONECT 13 14 14 27 +CONECT 14 28 +CONECT 15 29 +CONECT 16 30 31 +END diff --git a/structures_3d/GEJJWYZZKKKSEV-UONOGXRCSA-N.sdf b/structures_3d/GEJJWYZZKKKSEV-UONOGXRCSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c1ad7cd28165a15a981a23735e674bea8dec2977 --- /dev/null +++ b/structures_3d/GEJJWYZZKKKSEV-UONOGXRCSA-N.sdf @@ -0,0 +1,68 @@ + + RDKit 3D + + 31 32 0 0 0 0 0 0 0 0999 V2000 + -4.5787 -0.2412 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8700 -1.1432 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5305 -0.9005 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8783 0.2455 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6108 1.1507 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9504 0.9061 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4228 0.5486 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5254 -0.6884 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9459 -0.3498 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6621 0.7211 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9721 0.9917 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5895 0.1901 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9004 -0.8872 -1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5908 -1.1582 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6108 -1.4621 1.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3593 1.0705 1.6967 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6213 -0.4316 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3598 -2.0374 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 -1.6181 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1416 2.0561 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5041 1.6124 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0899 1.3464 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0883 -1.3420 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2120 1.3571 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5119 1.8267 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6097 0.3997 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3835 -1.5221 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0750 -2.0142 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0113 -0.8515 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9975 1.8651 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7735 0.3599 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 8 15 1 0 + 7 16 1 0 + 6 1 1 0 + 14 9 1 0 + 1 17 1 0 + 2 18 1 0 + 3 19 1 0 + 5 20 1 0 + 6 21 1 0 + 7 22 1 0 + 8 23 1 0 + 10 24 1 0 + 11 25 1 0 + 12 26 1 0 + 13 27 1 0 + 14 28 1 0 + 15 29 1 0 + 16 30 1 0 + 16 31 1 0 +M END diff --git a/structures_3d/GEJJWYZZKKKSEV-UONOGXRCSA-N.xyz b/structures_3d/GEJJWYZZKKKSEV-UONOGXRCSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..929c398091dd4ce3f3a3d960acbed9055aee141b --- /dev/null +++ b/structures_3d/GEJJWYZZKKKSEV-UONOGXRCSA-N.xyz @@ -0,0 +1,33 @@ +31 + +C -4.578735 -0.241234 -0.650355 +C -3.870034 -1.143174 0.139649 +C -2.530474 -0.900541 0.450020 +C -1.878278 0.245519 -0.033925 +C -2.610767 1.150692 -0.819874 +C -3.950392 0.906087 -1.128576 +C -0.422828 0.548634 0.309307 +C 0.525443 -0.688440 0.095696 +C 1.945894 -0.349801 -0.326133 +C 2.662078 0.721052 0.231128 +C 3.972107 0.991652 -0.171878 +C 4.589480 0.190096 -1.128761 +C 3.900379 -0.887189 -1.679165 +C 2.590762 -1.158208 -1.277323 +O 0.610764 -1.462067 1.304371 +N -0.359310 1.070499 1.696675 +H -5.621327 -0.431603 -0.891060 +H -4.359840 -2.037423 0.516743 +H -1.999987 -1.618102 1.073736 +H -2.141592 2.056055 -1.199823 +H -4.504139 1.612447 -1.741797 +H -0.089939 1.346424 -0.367416 +H 0.088303 -1.341960 -0.669618 +H 2.212027 1.357070 0.990264 +H 4.511915 1.826683 0.267286 +H 5.609665 0.399674 -1.438680 +H 4.383516 -1.522109 -2.417182 +H 2.074966 -2.014227 -1.708282 +H 1.011305 -0.851520 1.951576 +H -0.997463 1.865112 1.757035 +H -0.773497 0.359903 2.303862 diff --git a/structures_3d/GELKGHVAFRCJNA-UHFFFAOYSA-N.pdb b/structures_3d/GELKGHVAFRCJNA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..16dcb4421bb0a4eef955dd781aa458d5a750baeb --- /dev/null +++ b/structures_3d/GELKGHVAFRCJNA-UHFFFAOYSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 C1 UNL 1 1.317 0.340 0.505 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.048 -0.103 0.087 1.00 0.00 C +HETATM 3 O1 UNL 1 -0.523 -1.255 0.798 1.00 0.00 O +HETATM 4 C3 UNL 1 -0.224 -1.441 -0.594 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.084 0.960 -0.095 1.00 0.00 C +HETATM 6 H1 UNL 1 1.990 -0.508 0.667 1.00 0.00 H +HETATM 7 H2 UNL 1 1.760 0.979 -0.266 1.00 0.00 H +HETATM 8 H3 UNL 1 1.267 0.912 1.437 1.00 0.00 H +HETATM 9 H4 UNL 1 0.655 -2.024 -0.842 1.00 0.00 H +HETATM 10 H5 UNL 1 -1.058 -1.582 -1.270 1.00 0.00 H +HETATM 11 H6 UNL 1 -2.063 0.538 -0.345 1.00 0.00 H +HETATM 12 H7 UNL 1 -1.196 1.547 0.822 1.00 0.00 H +HETATM 13 H8 UNL 1 -0.793 1.638 -0.904 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 4 5 +CONECT 3 4 +CONECT 4 9 10 +CONECT 5 11 12 13 +END diff --git a/structures_3d/GELKGHVAFRCJNA-UHFFFAOYSA-N.sdf b/structures_3d/GELKGHVAFRCJNA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..065afe9b21c9effb41705562122deca99d8d2123 --- /dev/null +++ b/structures_3d/GELKGHVAFRCJNA-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3169 0.3402 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0483 -0.1031 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5232 -1.2550 0.7977 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2237 -1.4411 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0836 0.9599 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9903 -0.5082 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7603 0.9786 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2667 0.9117 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6545 -2.0243 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0583 -1.5821 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0630 0.5382 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1958 1.5475 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7928 1.6377 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 4 2 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 4 9 1 0 + 4 10 1 0 + 5 11 1 0 + 5 12 1 0 + 5 13 1 0 +M END diff --git a/structures_3d/GELKGHVAFRCJNA-UHFFFAOYSA-N.xyz b/structures_3d/GELKGHVAFRCJNA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..358c4e76ca4b2acd22a8c2dfc89fcfd709c89b1a --- /dev/null +++ b/structures_3d/GELKGHVAFRCJNA-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C 1.316873 0.340190 0.504552 +C -0.048287 -0.103144 0.086756 +O -0.523156 -1.255020 0.797740 +C -0.223727 -1.441150 -0.594095 +C -1.083561 0.959885 -0.094732 +H 1.990282 -0.508189 0.667089 +H 1.760280 0.978649 -0.266180 +H 1.266668 0.911742 1.437015 +H 0.654501 -2.024271 -0.842185 +H -1.058254 -1.582103 -1.269788 +H -2.062987 0.538200 -0.344831 +H -1.195833 1.547464 0.822233 +H -0.792798 1.637746 -0.903574 diff --git a/structures_3d/GEYOCULIXLDCMW-UHFFFAOYSA-N.pdb b/structures_3d/GEYOCULIXLDCMW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e78b42e476dc243148f8eb391b2d4ee1672436ec --- /dev/null +++ b/structures_3d/GEYOCULIXLDCMW-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 C1 UNL 1 1.548 -0.747 1.126 1.00 0.00 C +HETATM 2 C2 UNL 1 1.275 0.579 1.459 1.00 0.00 C +HETATM 3 C3 UNL 1 0.211 1.248 0.852 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.602 0.586 -0.074 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.273 -0.727 -0.470 1.00 0.00 C +HETATM 6 C6 UNL 1 0.770 -1.401 0.169 1.00 0.00 C +HETATM 7 N1 UNL 1 -1.118 -1.416 -1.362 1.00 0.00 N +HETATM 8 N2 UNL 1 -1.586 1.305 -0.801 1.00 0.00 N +HETATM 9 H1 UNL 1 2.364 -1.274 1.612 1.00 0.00 H +HETATM 10 H2 UNL 1 1.890 1.091 2.195 1.00 0.00 H +HETATM 11 H3 UNL 1 0.019 2.284 1.113 1.00 0.00 H +HETATM 12 H4 UNL 1 0.977 -2.440 -0.071 1.00 0.00 H +HETATM 13 H5 UNL 1 -0.638 -2.070 -1.967 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.725 -0.757 -1.847 1.00 0.00 H +HETATM 15 H7 UNL 1 -1.177 1.643 -1.670 1.00 0.00 H +HETATM 16 H8 UNL 1 -1.935 2.094 -0.264 1.00 0.00 H +CONECT 1 2 2 6 9 +CONECT 2 3 10 +CONECT 3 4 4 11 +CONECT 4 5 8 +CONECT 5 6 6 7 +CONECT 6 12 +CONECT 7 13 14 +CONECT 8 15 16 +END diff --git a/structures_3d/GEYOCULIXLDCMW-UHFFFAOYSA-N.sdf b/structures_3d/GEYOCULIXLDCMW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..afc073d7d7c0a1cf59c9eb8f49b66c66a0863028 --- /dev/null +++ b/structures_3d/GEYOCULIXLDCMW-UHFFFAOYSA-N.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.5477 -0.7470 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2750 0.5786 1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2111 1.2481 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6016 0.5864 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2732 -0.7273 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7696 -1.4008 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1181 -1.4155 -1.3615 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5858 1.3050 -0.8012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3639 -1.2744 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8896 1.0908 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0195 2.2845 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9768 -2.4395 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6381 -2.0696 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7245 -0.7566 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1769 1.6435 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9347 2.0939 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 1 0 + 6 1 1 0 + 1 9 1 0 + 2 10 1 0 + 3 11 1 0 + 6 12 1 0 + 7 13 1 0 + 7 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END diff --git a/structures_3d/GEYOCULIXLDCMW-UHFFFAOYSA-N.xyz b/structures_3d/GEYOCULIXLDCMW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e83d0ab19d10e078b336f4af170ccddb11217e76 --- /dev/null +++ b/structures_3d/GEYOCULIXLDCMW-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C 1.547724 -0.746993 1.125551 +C 1.274966 0.578641 1.459256 +C 0.211051 1.248147 0.851588 +C -0.601615 0.586351 -0.073878 +C -0.273236 -0.727330 -0.470305 +C 0.769626 -1.400839 0.168946 +N -1.118115 -1.415514 -1.361515 +N -1.585783 1.304981 -0.801227 +H 2.363857 -1.274402 1.612167 +H 1.889551 1.090803 2.194901 +H 0.019466 2.284497 1.113094 +H 0.976778 -2.439550 -0.071076 +H -0.638066 -2.069594 -1.966511 +H -1.724539 -0.756597 -1.847499 +H -1.176948 1.643467 -1.669880 +H -1.934718 2.093929 -0.263612 diff --git a/structures_3d/GFBVBBRNPGPROZ-ORUKMIDOSA-N.pdb b/structures_3d/GFBVBBRNPGPROZ-ORUKMIDOSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1fa4496ca31f125d2a5df70f040c836278026b84 --- /dev/null +++ b/structures_3d/GFBVBBRNPGPROZ-ORUKMIDOSA-N.pdb @@ -0,0 +1,49 @@ +HETATM 1 C1 UNL 1 -1.835 -1.974 -0.844 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.255 -0.650 -0.404 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.920 -0.040 0.851 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.878 0.998 1.310 1.00 0.00 C +HETATM 5 C5 UNL 1 0.203 0.948 0.192 1.00 0.00 C +HETATM 6 C6 UNL 1 0.282 -0.589 -0.107 1.00 0.00 C +HETATM 7 C7 UNL 1 0.700 -1.439 1.116 1.00 0.00 C +HETATM 8 C8 UNL 1 1.133 -1.040 -1.331 1.00 0.00 C +HETATM 9 S1 UNL 1 2.854 -0.570 -1.328 1.00 0.00 S +HETATM 10 O1 UNL 1 3.398 -1.206 -0.134 1.00 0.00 O +HETATM 11 O2 UNL 1 3.334 -1.127 -2.590 1.00 0.00 O +HETATM 12 O3 UNL 1 2.800 0.888 -1.288 1.00 0.00 O1- +HETATM 13 C9 UNL 1 -0.336 1.531 -1.138 1.00 0.00 C +HETATM 14 C10 UNL 1 -1.387 0.480 -1.438 1.00 0.00 C +HETATM 15 O4 UNL 1 -2.228 0.518 -2.326 1.00 0.00 O +HETATM 16 BR1 UNL 1 -1.142 3.276 -1.010 1.00 0.00 BR +HETATM 17 N1 UNL 1 -1.061 0.122 1.017 1.00 0.00 N1+ +HETATM 18 H1 UNL 1 -2.917 -1.896 -0.996 1.00 0.00 H +HETATM 19 H2 UNL 1 -1.401 -2.306 -1.793 1.00 0.00 H +HETATM 20 H3 UNL 1 -1.658 -2.754 -0.097 1.00 0.00 H +HETATM 21 H4 UNL 1 -2.876 0.445 0.619 1.00 0.00 H +HETATM 22 H5 UNL 1 -2.109 -0.781 1.634 1.00 0.00 H +HETATM 23 H6 UNL 1 -0.448 0.705 2.275 1.00 0.00 H +HETATM 24 H7 UNL 1 -1.323 1.983 1.465 1.00 0.00 H +HETATM 25 H8 UNL 1 1.135 1.411 0.523 1.00 0.00 H +HETATM 26 H9 UNL 1 0.902 -2.476 0.826 1.00 0.00 H +HETATM 27 H10 UNL 1 -0.057 -1.497 1.902 1.00 0.00 H +HETATM 28 H11 UNL 1 1.602 -1.032 1.583 1.00 0.00 H +HETATM 29 H12 UNL 1 0.731 -0.666 -2.279 1.00 0.00 H +HETATM 30 H13 UNL 1 1.116 -2.134 -1.416 1.00 0.00 H +HETATM 31 H14 UNL 1 0.405 1.560 -1.938 1.00 0.00 H +HETATM 32 H15 UNL 1 -1.749 0.801 1.365 1.00 0.00 H +HETATM 33 H16 UNL 1 -1.332 -0.822 1.314 1.00 0.00 H +HETATM 34 H17 UNL 1 -0.135 0.348 1.397 1.00 0.00 H +HETATM 35 H18 UNL 1 -1.029 0.163 -0.009 1.00 0.00 H +CONECT 1 2 18 19 20 +CONECT 2 3 6 14 +CONECT 3 4 21 22 +CONECT 4 5 23 24 +CONECT 5 6 13 25 +CONECT 6 7 8 +CONECT 7 26 27 28 +CONECT 8 9 29 30 +CONECT 9 10 10 11 11 +CONECT 9 12 +CONECT 13 14 16 31 +CONECT 14 15 15 +CONECT 17 32 33 34 35 +END diff --git a/structures_3d/GFBVBBRNPGPROZ-ORUKMIDOSA-N.sdf b/structures_3d/GFBVBBRNPGPROZ-ORUKMIDOSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5da8c521bb2e7fc58ca1eec95cd4d3b12f6a94da --- /dev/null +++ b/structures_3d/GFBVBBRNPGPROZ-ORUKMIDOSA-N.sdf @@ -0,0 +1,76 @@ + + RDKit 3D + + 35 35 0 0 0 0 0 0 0 0999 V2000 + -1.8347 -1.9744 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2552 -0.6499 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9197 -0.0397 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8783 0.9976 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2025 0.9485 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2820 -0.5890 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7001 -1.4387 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1335 -1.0405 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8536 -0.5702 -1.3285 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3976 -1.2065 -0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3341 -1.1266 -2.5904 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8004 0.8882 -1.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3364 1.5307 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3873 0.4803 -1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2283 0.5178 -2.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1421 3.2757 -1.0101 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0612 0.1224 1.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9169 -1.8958 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4014 -2.3065 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6576 -2.7541 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8757 0.4447 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1087 -0.7812 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4482 0.7047 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3232 1.9831 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1348 1.4113 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9022 -2.4760 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0567 -1.4974 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -1.0324 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7310 -0.6661 -2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1160 -2.1345 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4051 1.5596 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7486 0.8010 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3321 -0.8224 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1345 0.3481 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0295 0.1629 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 5 13 1 0 + 13 14 1 0 + 14 15 2 0 + 13 16 1 0 + 6 2 1 0 + 14 2 1 0 + 1 18 1 0 + 1 19 1 0 + 1 20 1 0 + 3 21 1 0 + 3 22 1 0 + 4 23 1 0 + 4 24 1 0 + 5 25 1 0 + 7 26 1 0 + 7 27 1 0 + 7 28 1 0 + 8 29 1 0 + 8 30 1 0 + 13 31 1 0 + 17 32 1 0 + 17 33 1 0 + 17 34 1 0 + 17 35 1 0 +M CHG 2 12 -1 17 1 +M END diff --git a/structures_3d/GFBVBBRNPGPROZ-ORUKMIDOSA-N.xyz b/structures_3d/GFBVBBRNPGPROZ-ORUKMIDOSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bac649085b4563d01f400626166ab76a5e0c2b19 --- /dev/null +++ b/structures_3d/GFBVBBRNPGPROZ-ORUKMIDOSA-N.xyz @@ -0,0 +1,37 @@ +35 + +C -1.834743 -1.974370 -0.843927 +C -1.255205 -0.649949 -0.404136 +C -1.919729 -0.039650 0.850744 +C -0.878337 0.997567 1.310432 +C 0.202519 0.948483 0.191631 +C 0.282007 -0.588966 -0.106553 +C 0.700068 -1.438741 1.116417 +C 1.133470 -1.040463 -1.331328 +S 2.853551 -0.570230 -1.328487 +O 3.397556 -1.206451 -0.134218 +O 3.334104 -1.126632 -2.590428 +O 2.800411 0.888201 -1.288478 +C -0.336377 1.530711 -1.138246 +C -1.387296 0.480302 -1.438164 +O -2.228315 0.517835 -2.326175 +Br -1.142145 3.275651 -1.010127 +N -1.061173 0.122412 1.016566 +H -2.916898 -1.895808 -0.996227 +H -1.401354 -2.306478 -1.792985 +H -1.657555 -2.754109 -0.096547 +H -2.875739 0.444747 0.618813 +H -2.108728 -0.781217 1.633734 +H -0.448224 0.704725 2.275132 +H -1.323250 1.983079 1.464974 +H 1.134782 1.411287 0.522504 +H 0.902160 -2.476031 0.826399 +H -0.056684 -1.497442 1.902137 +H 1.602479 -1.032386 1.583196 +H 0.731046 -0.666077 -2.278699 +H 1.115957 -2.134475 -1.415644 +H 0.405076 1.559581 -1.937779 +H -1.748564 0.800993 1.364786 +H -1.332143 -0.822358 1.313591 +H -0.134505 0.348140 1.396785 +H -1.029480 0.162879 -0.008906 diff --git a/structures_3d/GFFGJBXGBJISGV-UHFFFAOYSA-N.pdb b/structures_3d/GFFGJBXGBJISGV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..45083509c413ec9cf74423268c686c7860eb9ba7 --- /dev/null +++ b/structures_3d/GFFGJBXGBJISGV-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 2.200 -1.115 0.252 1.00 0.00 C +HETATM 2 N1 UNL 1 2.363 0.177 0.430 1.00 0.00 N +HETATM 3 C2 UNL 1 1.120 0.720 0.241 1.00 0.00 C +HETATM 4 N2 UNL 1 0.819 2.028 0.308 1.00 0.00 N +HETATM 5 C3 UNL 1 -0.477 2.266 0.068 1.00 0.00 C +HETATM 6 N3 UNL 1 -1.455 1.374 -0.203 1.00 0.00 N +HETATM 7 C4 UNL 1 -1.133 0.072 -0.255 1.00 0.00 C +HETATM 8 C5 UNL 1 0.186 -0.261 -0.034 1.00 0.00 C +HETATM 9 N4 UNL 1 0.899 -1.427 -0.034 1.00 0.00 N +HETATM 10 N5 UNL 1 -2.136 -0.849 -0.513 1.00 0.00 N +HETATM 11 H1 UNL 1 2.977 -1.866 0.312 1.00 0.00 H +HETATM 12 H2 UNL 1 -0.782 3.308 0.097 1.00 0.00 H +HETATM 13 H3 UNL 1 0.535 -2.347 -0.238 1.00 0.00 H +HETATM 14 H4 UNL 1 -2.077 -1.700 0.027 1.00 0.00 H +HETATM 15 H5 UNL 1 -3.037 -0.382 -0.459 1.00 0.00 H +CONECT 1 2 2 9 11 +CONECT 2 3 +CONECT 3 4 4 8 +CONECT 4 5 +CONECT 5 6 6 12 +CONECT 6 7 +CONECT 7 8 8 10 +CONECT 8 9 +CONECT 9 13 +CONECT 10 14 15 +END diff --git a/structures_3d/GFFGJBXGBJISGV-UHFFFAOYSA-N.sdf b/structures_3d/GFFGJBXGBJISGV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..773198bbbf81c6f907dc4bebf2eab4eda237cb8d --- /dev/null +++ b/structures_3d/GFFGJBXGBJISGV-UHFFFAOYSA-N.sdf @@ -0,0 +1,36 @@ + + RDKit 3D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 2.1996 -1.1155 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3631 0.1768 0.4298 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1198 0.7201 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8188 2.0284 0.3083 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4771 2.2665 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4550 1.3742 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1331 0.0722 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1855 -0.2615 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8985 -1.4271 -0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1356 -0.8486 -0.5134 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9775 -1.8655 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7824 3.3082 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5348 -2.3468 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0774 -1.6998 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0369 -0.3818 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 9 1 1 0 + 8 3 1 0 + 1 11 1 0 + 5 12 1 0 + 9 13 1 0 + 10 14 1 0 + 10 15 1 0 +M END diff --git a/structures_3d/GFFGJBXGBJISGV-UHFFFAOYSA-N.xyz b/structures_3d/GFFGJBXGBJISGV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..59ca493303349fbc586d4f890b2114d176ad40fc --- /dev/null +++ b/structures_3d/GFFGJBXGBJISGV-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +C 2.199551 -1.115455 0.252092 +N 2.363055 0.176842 0.429809 +C 1.119764 0.720088 0.241374 +N 0.818757 2.028444 0.308312 +C -0.477132 2.266466 0.067715 +N -1.455005 1.374243 -0.203172 +C -1.133119 0.072211 -0.254680 +C 0.185526 -0.261475 -0.033506 +N 0.898533 -1.427077 -0.034333 +N -2.135578 -0.848600 -0.513431 +H 2.977481 -1.865536 0.312412 +H -0.782382 3.308197 0.096642 +H 0.534838 -2.346779 -0.238053 +H -2.077360 -1.699752 0.027423 +H -3.036928 -0.381816 -0.458604 diff --git a/structures_3d/GFFIJCYHQYHUHB-UHFFFAOYSA-N.pdb b/structures_3d/GFFIJCYHQYHUHB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b47a8bf1123f0e184723247c6a8a6cd3a1539a09 --- /dev/null +++ b/structures_3d/GFFIJCYHQYHUHB-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 2.828 -0.497 -0.185 1.00 0.00 C +HETATM 2 C2 UNL 1 4.289 -0.818 -0.082 1.00 0.00 C +HETATM 3 O1 UNL 1 1.936 -1.337 -0.224 1.00 0.00 O +HETATM 4 S1 UNL 1 2.447 1.226 -0.225 1.00 0.00 S +HETATM 5 C3 UNL 1 0.691 1.113 -0.694 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.189 0.705 0.499 1.00 0.00 C +HETATM 7 N1 UNL 1 -1.556 0.101 0.095 1.00 0.00 N1+ +HETATM 8 C5 UNL 1 -2.321 1.009 -0.854 1.00 0.00 C +HETATM 9 C6 UNL 1 -1.362 -1.279 -0.538 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.384 -0.081 1.371 1.00 0.00 C +HETATM 11 H1 UNL 1 4.830 -0.396 -0.933 1.00 0.00 H +HETATM 12 H2 UNL 1 4.696 -0.428 0.855 1.00 0.00 H +HETATM 13 H3 UNL 1 4.422 -1.904 -0.094 1.00 0.00 H +HETATM 14 H4 UNL 1 0.382 2.102 -1.049 1.00 0.00 H +HETATM 15 H5 UNL 1 0.605 0.433 -1.545 1.00 0.00 H +HETATM 16 H6 UNL 1 0.286 -0.038 1.149 1.00 0.00 H +HETATM 17 H7 UNL 1 -0.408 1.591 1.109 1.00 0.00 H +HETATM 18 H8 UNL 1 -3.313 0.578 -1.021 1.00 0.00 H +HETATM 19 H9 UNL 1 -2.405 1.997 -0.393 1.00 0.00 H +HETATM 20 H10 UNL 1 -1.779 1.069 -1.801 1.00 0.00 H +HETATM 21 H11 UNL 1 -0.798 -1.905 0.159 1.00 0.00 H +HETATM 22 H12 UNL 1 -2.350 -1.711 -0.722 1.00 0.00 H +HETATM 23 H13 UNL 1 -0.828 -1.167 -1.484 1.00 0.00 H +HETATM 24 H14 UNL 1 -1.833 -0.735 2.052 1.00 0.00 H +HETATM 25 H15 UNL 1 -2.540 0.903 1.824 1.00 0.00 H +HETATM 26 H16 UNL 1 -3.344 -0.532 1.101 1.00 0.00 H +CONECT 1 2 3 3 4 +CONECT 2 11 12 13 +CONECT 4 5 +CONECT 5 6 14 15 +CONECT 6 7 16 17 +CONECT 7 8 9 10 +CONECT 8 18 19 20 +CONECT 9 21 22 23 +CONECT 10 24 25 26 +END diff --git a/structures_3d/GFFIJCYHQYHUHB-UHFFFAOYSA-N.sdf b/structures_3d/GFFIJCYHQYHUHB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6ebd1bff2f619cf7ae175ca0489d052b6a070d4f --- /dev/null +++ b/structures_3d/GFFIJCYHQYHUHB-UHFFFAOYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 25 0 0 0 0 0 0 0 0999 V2000 + 2.8277 -0.4970 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2894 -0.8178 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9357 -1.3367 -0.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4471 1.2262 -0.2248 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6908 1.1128 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1888 0.7050 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5564 0.1010 0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3213 1.0088 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3620 -1.2789 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3844 -0.0806 1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8305 -0.3958 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6955 -0.4284 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4216 -1.9038 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3823 2.1022 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6049 0.4333 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2855 -0.0381 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4077 1.5908 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3133 0.5785 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4048 1.9973 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7792 1.0685 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7980 -1.9049 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3503 -1.7114 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8280 -1.1672 -1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8325 -0.7351 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5403 0.9028 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3440 -0.5315 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 7 10 1 0 + 2 11 1 0 + 2 12 1 0 + 2 13 1 0 + 5 14 1 0 + 5 15 1 0 + 6 16 1 0 + 6 17 1 0 + 8 18 1 0 + 8 19 1 0 + 8 20 1 0 + 9 21 1 0 + 9 22 1 0 + 9 23 1 0 + 10 24 1 0 + 10 25 1 0 + 10 26 1 0 +M CHG 1 7 1 +M END diff --git a/structures_3d/GFFIJCYHQYHUHB-UHFFFAOYSA-N.xyz b/structures_3d/GFFIJCYHQYHUHB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1de50aa6eee0705940f3eaa6a12176afe3534142 --- /dev/null +++ b/structures_3d/GFFIJCYHQYHUHB-UHFFFAOYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C 2.827662 -0.497021 -0.184930 +C 4.289376 -0.817809 -0.081963 +O 1.935678 -1.336690 -0.224166 +S 2.447116 1.226223 -0.224811 +C 0.690800 1.112765 -0.694245 +C -0.188767 0.705035 0.498921 +N -1.556372 0.100966 0.095484 +C -2.321250 1.008793 -0.854092 +C -1.362043 -1.278888 -0.537851 +C -2.384351 -0.080647 1.370518 +H 4.830452 -0.395797 -0.933239 +H 4.695545 -0.428405 0.855459 +H 4.421603 -1.903768 -0.093541 +H 0.382253 2.102222 -1.048711 +H 0.604865 0.433319 -1.545492 +H 0.285516 -0.038096 1.148971 +H -0.407655 1.590834 1.108681 +H -3.313337 0.578494 -1.021030 +H -2.404772 1.997295 -0.393443 +H -1.779152 1.068524 -1.801391 +H -0.798002 -1.904879 0.159120 +H -2.350294 -1.711411 -0.722002 +H -0.828044 -1.167185 -1.483585 +H -1.832544 -0.735122 2.051804 +H -2.540253 0.902796 1.823792 +H -3.344031 -0.531549 1.100586 diff --git a/structures_3d/GFQIOEQJZQFVCM-UHFFFAOYSA-L.pdb b/structures_3d/GFQIOEQJZQFVCM-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..17459b2e0735a9f1ed678413f60ff83425be10b9 --- /dev/null +++ b/structures_3d/GFQIOEQJZQFVCM-UHFFFAOYSA-L.pdb @@ -0,0 +1,136 @@ +HETATM 1 O1 UNL 1 1.757 -4.617 3.346 1.00 0.00 O1- +HETATM 2 P1 UNL 1 0.412 -3.946 3.512 1.00 0.00 P +HETATM 3 O2 UNL 1 -0.890 -4.715 3.444 1.00 0.00 O +HETATM 4 O3 UNL 1 0.329 -2.589 2.617 1.00 0.00 O +HETATM 5 C1 UNL 1 0.267 -2.645 1.266 1.00 0.00 C +HETATM 6 C2 UNL 1 1.389 -2.537 0.473 1.00 0.00 C +HETATM 7 C3 UNL 1 1.326 -2.454 -0.970 1.00 0.00 C +HETATM 8 C4 UNL 1 0.127 -2.494 -1.649 1.00 0.00 C +HETATM 9 C5 UNL 1 -0.995 -2.613 -0.850 1.00 0.00 C +HETATM 10 C6 UNL 1 -0.928 -2.689 0.587 1.00 0.00 C +HETATM 11 C7 UNL 1 -2.355 -2.769 1.090 1.00 0.00 C +HETATM 12 C8 UNL 1 -2.919 -3.613 -0.088 1.00 0.00 C +HETATM 13 C9 UNL 1 -2.464 -2.648 -1.219 1.00 0.00 C +HETATM 14 C10 UNL 1 -3.151 -1.401 -0.684 1.00 0.00 C +HETATM 15 C11 UNL 1 -3.085 -1.476 0.749 1.00 0.00 C +HETATM 16 C12 UNL 1 -3.573 -0.479 1.571 1.00 0.00 C +HETATM 17 C13 UNL 1 -4.156 0.581 0.905 1.00 0.00 C +HETATM 18 C14 UNL 1 -4.218 0.657 -0.531 1.00 0.00 C +HETATM 19 C15 UNL 1 -3.701 -0.325 -1.352 1.00 0.00 C +HETATM 20 C16 UNL 1 -4.870 1.985 -0.870 1.00 0.00 C +HETATM 21 C17 UNL 1 -5.856 2.019 0.332 1.00 0.00 C +HETATM 22 C18 UNL 1 -4.772 1.863 1.436 1.00 0.00 C +HETATM 23 C19 UNL 1 -3.919 3.046 1.015 1.00 0.00 C +HETATM 24 C20 UNL 1 -3.978 3.120 -0.401 1.00 0.00 C +HETATM 25 C21 UNL 1 -3.253 4.056 -1.104 1.00 0.00 C +HETATM 26 C22 UNL 1 -2.466 4.944 -0.365 1.00 0.00 C +HETATM 27 C23 UNL 1 -2.407 4.871 1.043 1.00 0.00 C +HETATM 28 C24 UNL 1 -3.133 3.907 1.749 1.00 0.00 C +HETATM 29 O4 UNL 1 -0.016 -2.357 -2.988 1.00 0.00 O +HETATM 30 P2 UNL 1 0.360 -3.509 -4.078 1.00 0.00 P +HETATM 31 O5 UNL 1 1.857 -3.586 -4.282 1.00 0.00 O +HETATM 32 C25 UNL 1 -0.166 -5.033 -3.243 1.00 0.00 C +HETATM 33 O6 UNL 1 -0.556 -3.338 -5.275 1.00 0.00 O1- +HETATM 34 C26 UNL 1 2.751 -2.255 -1.448 1.00 0.00 C +HETATM 35 C27 UNL 1 3.437 -3.148 -0.375 1.00 0.00 C +HETATM 36 C28 UNL 1 2.850 -2.411 0.860 1.00 0.00 C +HETATM 37 C29 UNL 1 3.343 -1.018 0.497 1.00 0.00 C +HETATM 38 C30 UNL 1 3.276 -0.919 -0.934 1.00 0.00 C +HETATM 39 C31 UNL 1 3.598 0.236 -1.619 1.00 0.00 C +HETATM 40 C32 UNL 1 4.024 1.278 -0.819 1.00 0.00 C +HETATM 41 C33 UNL 1 4.095 1.178 0.615 1.00 0.00 C +HETATM 42 C34 UNL 1 3.738 0.033 1.300 1.00 0.00 C +HETATM 43 C35 UNL 1 4.555 2.532 1.124 1.00 0.00 C +HETATM 44 C36 UNL 1 5.506 2.863 -0.062 1.00 0.00 C +HETATM 45 C37 UNL 1 4.438 2.693 -1.180 1.00 0.00 C +HETATM 46 C38 UNL 1 3.429 3.675 -0.611 1.00 0.00 C +HETATM 47 C39 UNL 1 3.501 3.577 0.803 1.00 0.00 C +HETATM 48 C40 UNL 1 2.661 4.302 1.619 1.00 0.00 C +HETATM 49 C41 UNL 1 1.743 5.154 0.998 1.00 0.00 C +HETATM 50 C42 UNL 1 1.670 5.250 -0.408 1.00 0.00 C +HETATM 51 C43 UNL 1 2.514 4.498 -1.230 1.00 0.00 C +HETATM 52 C44 UNL 1 0.443 -3.144 5.147 1.00 0.00 C +HETATM 53 H1 UNL 1 -2.535 -3.190 2.077 1.00 0.00 H +HETATM 54 H2 UNL 1 -2.461 -4.610 -0.161 1.00 0.00 H +HETATM 55 H3 UNL 1 -4.010 -3.739 -0.043 1.00 0.00 H +HETATM 56 H4 UNL 1 -2.729 -2.972 -2.226 1.00 0.00 H +HETATM 57 H5 UNL 1 -3.483 -0.528 2.647 1.00 0.00 H +HETATM 58 H6 UNL 1 -3.704 -0.259 -2.432 1.00 0.00 H +HETATM 59 H7 UNL 1 -5.340 2.083 -1.849 1.00 0.00 H +HETATM 60 H8 UNL 1 -6.581 1.193 0.319 1.00 0.00 H +HETATM 61 H9 UNL 1 -6.413 2.965 0.405 1.00 0.00 H +HETATM 62 H10 UNL 1 -5.157 1.855 2.456 1.00 0.00 H +HETATM 63 H11 UNL 1 -3.266 4.084 -2.187 1.00 0.00 H +HETATM 64 H12 UNL 1 -1.865 5.684 -0.886 1.00 0.00 H +HETATM 65 H13 UNL 1 -1.762 5.557 1.585 1.00 0.00 H +HETATM 66 H14 UNL 1 -3.057 3.825 2.827 1.00 0.00 H +HETATM 67 H15 UNL 1 0.422 -5.212 -2.339 1.00 0.00 H +HETATM 68 H16 UNL 1 -1.226 -4.981 -2.981 1.00 0.00 H +HETATM 69 H17 UNL 1 -0.018 -5.881 -3.919 1.00 0.00 H +HETATM 70 H18 UNL 1 3.009 -2.512 -2.470 1.00 0.00 H +HETATM 71 H19 UNL 1 3.131 -4.202 -0.434 1.00 0.00 H +HETATM 72 H20 UNL 1 4.534 -3.105 -0.419 1.00 0.00 H +HETATM 73 H21 UNL 1 3.163 -2.814 1.822 1.00 0.00 H +HETATM 74 H22 UNL 1 3.505 0.307 -2.694 1.00 0.00 H +HETATM 75 H23 UNL 1 3.749 -0.042 2.378 1.00 0.00 H +HETATM 76 H24 UNL 1 5.021 2.571 2.108 1.00 0.00 H +HETATM 77 H25 UNL 1 5.918 3.881 -0.012 1.00 0.00 H +HETATM 78 H26 UNL 1 6.343 2.157 -0.154 1.00 0.00 H +HETATM 79 H27 UNL 1 4.803 2.872 -2.191 1.00 0.00 H +HETATM 80 H28 UNL 1 2.691 4.197 2.697 1.00 0.00 H +HETATM 81 H29 UNL 1 1.051 5.729 1.607 1.00 0.00 H +HETATM 82 H30 UNL 1 0.923 5.897 -0.860 1.00 0.00 H +HETATM 83 H31 UNL 1 2.432 4.541 -2.310 1.00 0.00 H +HETATM 84 H32 UNL 1 -0.465 -2.551 5.291 1.00 0.00 H +HETATM 85 H33 UNL 1 0.499 -3.905 5.930 1.00 0.00 H +HETATM 86 H34 UNL 1 1.313 -2.486 5.225 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 52 +CONECT 4 5 +CONECT 5 6 10 10 +CONECT 6 7 7 36 +CONECT 7 8 34 +CONECT 8 9 9 29 +CONECT 9 10 13 +CONECT 10 11 +CONECT 11 12 15 53 +CONECT 12 13 54 55 +CONECT 13 14 56 +CONECT 14 15 15 19 +CONECT 15 16 +CONECT 16 17 17 57 +CONECT 17 18 22 +CONECT 18 19 19 20 +CONECT 19 58 +CONECT 20 21 24 59 +CONECT 21 22 60 61 +CONECT 22 23 62 +CONECT 23 24 28 28 +CONECT 24 25 25 +CONECT 25 26 63 +CONECT 26 27 27 64 +CONECT 27 28 65 +CONECT 28 66 +CONECT 29 30 +CONECT 30 31 31 32 33 +CONECT 32 67 68 69 +CONECT 34 35 38 70 +CONECT 35 36 71 72 +CONECT 36 37 73 +CONECT 37 38 38 42 +CONECT 38 39 +CONECT 39 40 40 74 +CONECT 40 41 45 +CONECT 41 42 42 43 +CONECT 42 75 +CONECT 43 44 47 76 +CONECT 44 45 77 78 +CONECT 45 46 79 +CONECT 46 47 51 51 +CONECT 47 48 48 +CONECT 48 49 80 +CONECT 49 50 50 81 +CONECT 50 51 82 +CONECT 51 83 +CONECT 52 84 85 86 +END diff --git a/structures_3d/GFQIOEQJZQFVCM-UHFFFAOYSA-L.sdf b/structures_3d/GFQIOEQJZQFVCM-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fb02b7096713682fc725c5448f2c4335885619e0 --- /dev/null +++ b/structures_3d/GFQIOEQJZQFVCM-UHFFFAOYSA-L.sdf @@ -0,0 +1,190 @@ + + RDKit 3D + + 86 98 0 0 0 0 0 0 0 0999 V2000 + 1.7571 -4.6167 3.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4117 -3.9461 3.5125 P 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8897 -4.7152 3.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3293 -2.5889 2.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2665 -2.6453 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3893 -2.5366 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3256 -2.4543 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1274 -2.4942 -1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9945 -2.6128 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9285 -2.6891 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3555 -2.7688 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9194 -3.6133 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4642 -2.6484 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1508 -1.4013 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0854 -1.4757 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5726 -0.4786 1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1560 0.5815 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2182 0.6570 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7014 -0.3254 -1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8701 1.9849 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8563 2.0195 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7722 1.8632 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9187 3.0457 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9784 3.1199 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2525 4.0556 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4662 4.9439 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4075 4.8709 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1331 3.9073 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0162 -2.3571 -2.9879 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3603 -3.5085 -4.0780 P 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8575 -3.5859 -4.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1661 -5.0332 -3.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5555 -3.3384 -5.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7506 -2.2547 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4370 -3.1476 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8495 -2.4110 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3426 -1.0180 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2762 -0.9189 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5980 0.2362 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0237 1.2782 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0945 1.1782 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7380 0.0334 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5545 2.5322 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5056 2.8631 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4375 2.6930 -1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4288 3.6749 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5012 3.5769 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6614 4.3022 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7428 5.1535 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6701 5.2501 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5143 4.4985 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4426 -3.1439 5.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5355 -3.1901 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4608 -4.6096 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0103 -3.7392 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7289 -2.9723 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4835 -0.5281 2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7040 -0.2595 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3398 2.0826 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5814 1.1935 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4127 2.9646 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1571 1.8550 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2661 4.0844 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8649 5.6843 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7619 5.5570 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0572 3.8248 2.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4219 -5.2120 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2260 -4.9812 -2.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0184 -5.8805 -3.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0091 -2.5120 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1314 -4.2018 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5344 -3.1046 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1635 -2.8140 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5049 0.3072 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7488 -0.0417 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0214 2.5709 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9182 3.8807 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3426 2.1566 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8026 2.8718 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6911 4.1973 2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0511 5.7288 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9234 5.8975 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4319 4.5407 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4649 -2.5513 5.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4993 -3.9048 5.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3128 -2.4865 5.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 8 29 1 0 + 29 30 1 0 + 30 31 2 0 + 30 32 1 0 + 30 33 1 0 + 7 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 41 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 49 50 2 0 + 50 51 1 0 + 2 52 1 0 + 10 5 2 0 + 15 11 1 0 + 22 17 1 0 + 28 23 2 0 + 38 34 1 0 + 45 40 1 0 + 51 46 2 0 + 36 6 1 0 + 42 37 1 0 + 47 43 1 0 + 13 9 1 0 + 19 14 1 0 + 24 20 1 0 + 11 53 1 0 + 12 54 1 0 + 12 55 1 0 + 13 56 1 0 + 16 57 1 0 + 19 58 1 0 + 20 59 1 0 + 21 60 1 0 + 21 61 1 0 + 22 62 1 0 + 25 63 1 0 + 26 64 1 0 + 27 65 1 0 + 28 66 1 0 + 32 67 1 0 + 32 68 1 0 + 32 69 1 0 + 34 70 1 0 + 35 71 1 0 + 35 72 1 0 + 36 73 1 0 + 39 74 1 0 + 42 75 1 0 + 43 76 1 0 + 44 77 1 0 + 44 78 1 0 + 45 79 1 0 + 48 80 1 0 + 49 81 1 0 + 50 82 1 0 + 51 83 1 0 + 52 84 1 0 + 52 85 1 0 + 52 86 1 0 +M CHG 2 1 -1 33 -1 +M END diff --git a/structures_3d/GFQIOEQJZQFVCM-UHFFFAOYSA-L.xyz b/structures_3d/GFQIOEQJZQFVCM-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3f4c0e77859368ace95b82484c8bee511b4f6968 --- /dev/null +++ b/structures_3d/GFQIOEQJZQFVCM-UHFFFAOYSA-L.xyz @@ -0,0 +1,88 @@ +86 + +O 1.757069 -4.616662 3.345610 +P 0.411658 -3.946060 3.512492 +O -0.889697 -4.715154 3.443939 +O 0.329336 -2.588942 2.616530 +C 0.266524 -2.645256 1.266324 +C 1.389288 -2.536593 0.473051 +C 1.325608 -2.454274 -0.970190 +C 0.127408 -2.494181 -1.648544 +C -0.994504 -2.612787 -0.849610 +C -0.928488 -2.689099 0.586809 +C -2.355451 -2.768773 1.089602 +C -2.919362 -3.613291 -0.087957 +C -2.464227 -2.648444 -1.219494 +C -3.150848 -1.401325 -0.684387 +C -3.085383 -1.475661 0.749027 +C -3.572645 -0.478632 1.571156 +C -4.156018 0.581463 0.905481 +C -4.218181 0.656980 -0.530787 +C -3.701392 -0.325415 -1.352214 +C -4.870111 1.984912 -0.870491 +C -5.856290 2.019495 0.331894 +C -4.772164 1.863219 1.436365 +C -3.918673 3.045726 1.015411 +C -3.978385 3.119892 -0.400617 +C -3.252530 4.055613 -1.104187 +C -2.466250 4.943905 -0.365022 +C -2.407490 4.870923 1.042884 +C -3.133138 3.907267 1.749161 +O -0.016181 -2.357089 -2.987873 +P 0.360323 -3.508525 -4.078026 +O 1.857490 -3.585896 -4.281754 +C -0.166109 -5.033206 -3.243028 +O -0.555505 -3.338432 -5.275319 +C 2.750639 -2.254700 -1.447501 +C 3.436963 -3.147644 -0.375076 +C 2.849520 -2.410989 0.859713 +C 3.342601 -1.018016 0.496770 +C 3.276248 -0.918925 -0.934268 +C 3.598036 0.236173 -1.619086 +C 4.023733 1.278237 -0.819453 +C 4.094540 1.178196 0.614973 +C 3.737969 0.033364 1.300331 +C 4.554507 2.532175 1.123706 +C 5.505592 2.863069 -0.061967 +C 4.437535 2.692958 -1.179947 +C 3.428823 3.674947 -0.611210 +C 3.501204 3.576885 0.802738 +C 2.661359 4.302184 1.619038 +C 1.742843 5.153508 0.998124 +C 1.670145 5.250077 -0.407739 +C 2.514336 4.498456 -1.230086 +C 0.442646 -3.143918 5.146788 +H -2.535466 -3.190067 2.076929 +H -2.460769 -4.609568 -0.161497 +H -4.010323 -3.739186 -0.043382 +H -2.728921 -2.972347 -2.225970 +H -3.483455 -0.528136 2.647315 +H -3.703980 -0.259490 -2.431711 +H -5.339817 2.082558 -1.849122 +H -6.581356 1.193498 0.319132 +H -6.412662 2.964644 0.405364 +H -5.157111 1.854962 2.455990 +H -3.266131 4.084433 -2.187497 +H -1.864917 5.684290 -0.885859 +H -1.761897 5.556961 1.584578 +H -3.057211 3.824844 2.826875 +H 0.421908 -5.212035 -2.339128 +H -1.226013 -4.981171 -2.981293 +H -0.018422 -5.880542 -3.918735 +H 3.009127 -2.512016 -2.469668 +H 3.131366 -4.201814 -0.433983 +H 4.534361 -3.104572 -0.418733 +H 3.163466 -2.813999 1.821609 +H 3.504927 0.307161 -2.694402 +H 3.748837 -0.041695 2.378478 +H 5.021411 2.570855 2.107783 +H 5.918202 3.880669 -0.011899 +H 6.342600 2.156555 -0.153733 +H 4.802642 2.871796 -2.191177 +H 2.691061 4.197307 2.697040 +H 1.051114 5.728790 1.607499 +H 0.923424 5.897473 -0.859566 +H 2.431924 4.540700 -2.309900 +H -0.464900 -2.551308 5.290650 +H 0.499261 -3.904808 5.929596 +H 1.312798 -2.486473 5.225103 diff --git a/structures_3d/GHMLBKRAJCXXBS-UHFFFAOYSA-N.pdb b/structures_3d/GHMLBKRAJCXXBS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..351d1a82565b150960bee45be88840c05326e082 --- /dev/null +++ b/structures_3d/GHMLBKRAJCXXBS-UHFFFAOYSA-N.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 UNL 1 -0.129 1.707 0.303 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.267 0.965 -0.013 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.155 -0.401 -0.254 1.00 0.00 C +HETATM 4 C4 UNL 1 0.079 -1.044 -0.185 1.00 0.00 C +HETATM 5 C5 UNL 1 1.208 -0.291 0.131 1.00 0.00 C +HETATM 6 C6 UNL 1 1.113 1.076 0.374 1.00 0.00 C +HETATM 7 O1 UNL 1 2.444 -0.862 0.213 1.00 0.00 O +HETATM 8 O2 UNL 1 -2.297 -1.083 -0.558 1.00 0.00 O +HETATM 9 H1 UNL 1 -0.209 2.774 0.492 1.00 0.00 H +HETATM 10 H2 UNL 1 -2.238 1.450 -0.071 1.00 0.00 H +HETATM 11 H3 UNL 1 0.159 -2.107 -0.373 1.00 0.00 H +HETATM 12 H4 UNL 1 2.004 1.647 0.620 1.00 0.00 H +HETATM 13 H5 UNL 1 2.366 -1.811 0.022 1.00 0.00 H +HETATM 14 H6 UNL 1 -2.077 -2.018 -0.701 1.00 0.00 H +CONECT 1 2 6 6 9 +CONECT 2 3 3 10 +CONECT 3 4 8 +CONECT 4 5 5 11 +CONECT 5 6 7 +CONECT 6 12 +CONECT 7 13 +CONECT 8 14 +END diff --git a/structures_3d/GHMLBKRAJCXXBS-UHFFFAOYSA-N.sdf b/structures_3d/GHMLBKRAJCXXBS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..899634eece41f4d9b04733d105eeb2c071c52797 --- /dev/null +++ b/structures_3d/GHMLBKRAJCXXBS-UHFFFAOYSA-N.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + -0.1288 1.7069 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2671 0.9649 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1553 -0.4014 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0788 -1.0437 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2075 -0.2912 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1131 1.0759 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4440 -0.8624 0.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2971 -1.0834 -0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2093 2.7738 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2376 1.4497 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1590 -2.1074 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0039 1.6474 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3658 -1.8110 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0769 -2.0180 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 3 8 1 0 + 6 1 2 0 + 1 9 1 0 + 2 10 1 0 + 4 11 1 0 + 6 12 1 0 + 7 13 1 0 + 8 14 1 0 +M END diff --git a/structures_3d/GHMLBKRAJCXXBS-UHFFFAOYSA-N.xyz b/structures_3d/GHMLBKRAJCXXBS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4a21508bcf7bc32bd3e7c60c2d07249b97485799 --- /dev/null +++ b/structures_3d/GHMLBKRAJCXXBS-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C -0.128787 1.706895 0.302512 +C -1.267101 0.964939 -0.012795 +C -1.155262 -0.401355 -0.253596 +C 0.078751 -1.043740 -0.184981 +C 1.207517 -0.291216 0.130852 +C 1.113118 1.075891 0.374490 +O 2.443950 -0.862447 0.213276 +O -2.297130 -1.083447 -0.558148 +H -0.209284 2.773776 0.491595 +H -2.237588 1.449714 -0.070614 +H 0.159007 -2.107431 -0.373496 +H 2.003906 1.647428 0.619518 +H 2.365779 -1.810960 0.022130 +H -2.076877 -2.018048 -0.700742 diff --git a/structures_3d/GHVNFZFCNZKVNT-UHFFFAOYSA-N.pdb b/structures_3d/GHVNFZFCNZKVNT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f90192495e7846742cca3fe497020237483130d3 --- /dev/null +++ b/structures_3d/GHVNFZFCNZKVNT-UHFFFAOYSA-N.pdb @@ -0,0 +1,44 @@ +HETATM 1 C1 UNL 1 4.778 0.207 -0.143 1.00 0.00 C +HETATM 2 C2 UNL 1 4.188 -1.100 -0.591 1.00 0.00 C +HETATM 3 C3 UNL 1 2.876 -1.423 0.117 1.00 0.00 C +HETATM 4 C4 UNL 1 1.743 -0.477 -0.292 1.00 0.00 C +HETATM 5 C5 UNL 1 0.429 -0.856 0.395 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.704 0.088 -0.012 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.018 -0.296 0.674 1.00 0.00 C +HETATM 8 C8 UNL 1 -3.161 0.683 0.392 1.00 0.00 C +HETATM 9 C9 UNL 1 -3.601 0.699 -1.073 1.00 0.00 C +HETATM 10 C10 UNL 1 -4.810 1.599 -1.278 1.00 0.00 C +HETATM 11 O1 UNL 1 4.879 1.220 -0.814 1.00 0.00 O +HETATM 12 O2 UNL 1 5.220 0.176 1.128 1.00 0.00 O +HETATM 13 H1 UNL 1 4.044 -1.061 -1.677 1.00 0.00 H +HETATM 14 H2 UNL 1 4.929 -1.885 -0.401 1.00 0.00 H +HETATM 15 H3 UNL 1 3.013 -1.384 1.204 1.00 0.00 H +HETATM 16 H4 UNL 1 2.591 -2.452 -0.133 1.00 0.00 H +HETATM 17 H5 UNL 1 2.004 0.555 -0.029 1.00 0.00 H +HETATM 18 H6 UNL 1 1.611 -0.511 -1.380 1.00 0.00 H +HETATM 19 H7 UNL 1 0.562 -0.825 1.483 1.00 0.00 H +HETATM 20 H8 UNL 1 0.160 -1.887 0.131 1.00 0.00 H +HETATM 21 H9 UNL 1 -0.438 1.118 0.256 1.00 0.00 H +HETATM 22 H10 UNL 1 -0.825 0.055 -1.100 1.00 0.00 H +HETATM 23 H11 UNL 1 -2.315 -1.306 0.366 1.00 0.00 H +HETATM 24 H12 UNL 1 -1.858 -0.331 1.759 1.00 0.00 H +HETATM 25 H13 UNL 1 -4.015 0.400 1.019 1.00 0.00 H +HETATM 26 H14 UNL 1 -2.864 1.693 0.701 1.00 0.00 H +HETATM 27 H15 UNL 1 -3.851 -0.318 -1.398 1.00 0.00 H +HETATM 28 H16 UNL 1 -2.787 1.056 -1.712 1.00 0.00 H +HETATM 29 H17 UNL 1 -4.585 2.630 -0.988 1.00 0.00 H +HETATM 30 H18 UNL 1 -5.663 1.253 -0.685 1.00 0.00 H +HETATM 31 H19 UNL 1 -5.107 1.599 -2.332 1.00 0.00 H +HETATM 32 H20 UNL 1 5.574 1.077 1.278 1.00 0.00 H +CONECT 1 2 11 11 12 +CONECT 2 3 13 14 +CONECT 3 4 15 16 +CONECT 4 5 17 18 +CONECT 5 6 19 20 +CONECT 6 7 21 22 +CONECT 7 8 23 24 +CONECT 8 9 25 26 +CONECT 9 10 27 28 +CONECT 10 29 30 31 +CONECT 12 32 +END diff --git a/structures_3d/GHVNFZFCNZKVNT-UHFFFAOYSA-N.sdf b/structures_3d/GHVNFZFCNZKVNT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a544890a72a926f2efc35db8ba983a8d1f891496 --- /dev/null +++ b/structures_3d/GHVNFZFCNZKVNT-UHFFFAOYSA-N.sdf @@ -0,0 +1,68 @@ + + RDKit 3D + + 32 31 0 0 0 0 0 0 0 0999 V2000 + 4.7778 0.2075 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1884 -1.0997 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8759 -1.4228 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7428 -0.4770 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4290 -0.8564 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7045 0.0883 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0178 -0.2959 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1608 0.6835 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6011 0.6989 -1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8101 1.5989 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8794 1.2203 -0.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2204 0.1759 1.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0443 -1.0614 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9285 -1.8855 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0126 -1.3835 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5911 -2.4522 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0042 0.5548 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6108 -0.5106 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5618 -0.8249 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1603 -1.8865 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4376 1.1178 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8246 0.0552 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3147 -1.3060 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8584 -0.3308 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0152 0.4002 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8644 1.6933 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8505 -0.3175 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7869 1.0563 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5851 2.6302 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6628 1.2527 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1073 1.5995 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5745 1.0774 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 1 11 2 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 9 27 1 0 + 9 28 1 0 + 10 29 1 0 + 10 30 1 0 + 10 31 1 0 + 12 32 1 0 +M END diff --git a/structures_3d/GHVNFZFCNZKVNT-UHFFFAOYSA-N.xyz b/structures_3d/GHVNFZFCNZKVNT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2ed560b91e62f36a3fd82f6fa9261e2c127b6624 --- /dev/null +++ b/structures_3d/GHVNFZFCNZKVNT-UHFFFAOYSA-N.xyz @@ -0,0 +1,34 @@ +32 + +C 4.777811 0.207459 -0.142649 +C 4.188353 -1.099656 -0.591187 +C 2.875906 -1.422848 0.116520 +C 1.742762 -0.476973 -0.291797 +C 0.429038 -0.856398 0.394785 +C -0.704493 0.088345 -0.011509 +C -2.017774 -0.295938 0.673585 +C -3.160764 0.683451 0.391769 +C -3.601079 0.698942 -1.072535 +C -4.810149 1.598926 -1.278138 +O 4.879424 1.220305 -0.814024 +O 5.220403 0.175909 1.127949 +H 4.044318 -1.061385 -1.676979 +H 4.928500 -1.885450 -0.400860 +H 3.012607 -1.383530 1.203921 +H 2.591096 -2.452243 -0.132979 +H 2.004181 0.554846 -0.029076 +H 1.610800 -0.510622 -1.380094 +H 0.561781 -0.824903 1.483073 +H 0.160306 -1.886544 0.131005 +H -0.437590 1.117846 0.255912 +H -0.824574 0.055157 -1.100054 +H -2.314680 -1.305985 0.365927 +H -1.858372 -0.330802 1.758543 +H -4.015165 0.400233 1.019172 +H -2.864428 1.693343 0.700591 +H -3.850549 -0.317544 -1.397887 +H -2.786888 1.056280 -1.711806 +H -4.585148 2.630154 -0.987790 +H -5.662829 1.252703 -0.685346 +H -5.107256 1.599477 -2.331556 +H 5.574451 1.077446 1.278358 diff --git a/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-N.pdb b/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..af74200b31f566359ad7b47c3dd7f22a576c4551 --- /dev/null +++ b/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-N.pdb @@ -0,0 +1,69 @@ +HETATM 1 C1 UNL 1 -1.023 2.800 -0.317 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.571 1.621 0.490 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.792 2.015 1.954 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.657 0.378 0.411 1.00 0.00 C +HETATM 5 C5 UNL 1 0.747 0.361 0.832 1.00 0.00 C +HETATM 6 C6 UNL 1 1.603 0.716 -0.137 1.00 0.00 C +HETATM 7 C7 UNL 1 2.926 0.078 -0.191 1.00 0.00 C +HETATM 8 C8 UNL 1 3.063 -1.099 -0.990 1.00 0.00 C +HETATM 9 O1 UNL 1 2.108 -1.628 -1.660 1.00 0.00 O1- +HETATM 10 C9 UNL 1 4.355 -1.662 -0.995 1.00 0.00 C +HETATM 11 C10 UNL 1 5.431 -1.127 -0.276 1.00 0.00 C +HETATM 12 C11 UNL 1 5.236 0.021 0.489 1.00 0.00 C +HETATM 13 N1 UNL 1 6.351 0.588 1.251 1.00 0.00 N1+ +HETATM 14 O2 UNL 1 6.124 1.583 1.958 1.00 0.00 O1- +HETATM 15 O3 UNL 1 7.461 0.041 1.156 1.00 0.00 O +HETATM 16 C12 UNL 1 3.985 0.634 0.540 1.00 0.00 C +HETATM 17 N2 UNL 1 -1.291 -0.654 -0.059 1.00 0.00 N1+ +HETATM 18 C13 UNL 1 -0.818 -2.051 -0.182 1.00 0.00 C +HETATM 19 C14 UNL 1 -1.516 -2.942 0.844 1.00 0.00 C +HETATM 20 O4 UNL 1 -1.381 -2.398 2.158 1.00 0.00 O +HETATM 21 C15 UNL 1 -2.641 -0.254 -0.465 1.00 0.00 C +HETATM 22 C16 UNL 1 -3.616 -1.000 -1.103 1.00 0.00 C +HETATM 23 C17 UNL 1 -4.834 -0.372 -1.378 1.00 0.00 C +HETATM 24 C18 UNL 1 -5.046 0.971 -1.022 1.00 0.00 C +HETATM 25 C19 UNL 1 -4.042 1.713 -0.394 1.00 0.00 C +HETATM 26 C20 UNL 1 -2.837 1.084 -0.127 1.00 0.00 C +HETATM 27 H1 UNL 1 -0.823 2.516 -1.357 1.00 0.00 H +HETATM 28 H2 UNL 1 -0.085 3.174 0.109 1.00 0.00 H +HETATM 29 H3 UNL 1 -1.731 3.637 -0.335 1.00 0.00 H +HETATM 30 H4 UNL 1 -2.527 2.823 2.045 1.00 0.00 H +HETATM 31 H5 UNL 1 -0.860 2.356 2.417 1.00 0.00 H +HETATM 32 H6 UNL 1 -2.158 1.168 2.548 1.00 0.00 H +HETATM 33 H7 UNL 1 1.045 -0.281 1.655 1.00 0.00 H +HETATM 34 H8 UNL 1 1.304 1.179 -1.074 1.00 0.00 H +HETATM 35 H9 UNL 1 4.526 -2.559 -1.592 1.00 0.00 H +HETATM 36 H10 UNL 1 6.397 -1.621 -0.334 1.00 0.00 H +HETATM 37 H11 UNL 1 3.821 1.531 1.129 1.00 0.00 H +HETATM 38 H12 UNL 1 0.246 -2.072 0.044 1.00 0.00 H +HETATM 39 H13 UNL 1 -0.978 -2.394 -1.209 1.00 0.00 H +HETATM 40 H14 UNL 1 -2.583 -3.056 0.637 1.00 0.00 H +HETATM 41 H15 UNL 1 -1.060 -3.938 0.832 1.00 0.00 H +HETATM 42 H16 UNL 1 -1.561 -3.121 2.788 1.00 0.00 H +HETATM 43 H17 UNL 1 -3.463 -2.030 -1.402 1.00 0.00 H +HETATM 44 H18 UNL 1 -5.627 -0.923 -1.881 1.00 0.00 H +HETATM 45 H19 UNL 1 -6.002 1.441 -1.249 1.00 0.00 H +HETATM 46 H20 UNL 1 -4.209 2.755 -0.137 1.00 0.00 H +CONECT 1 2 27 28 29 +CONECT 2 3 4 26 +CONECT 3 30 31 32 +CONECT 4 5 17 17 +CONECT 5 6 6 33 +CONECT 6 7 34 +CONECT 7 8 8 16 +CONECT 8 9 10 +CONECT 10 11 11 35 +CONECT 11 12 36 +CONECT 12 13 16 16 +CONECT 13 14 15 15 +CONECT 16 37 +CONECT 17 18 21 +CONECT 18 19 38 39 +CONECT 19 20 40 41 +CONECT 20 42 +CONECT 21 22 22 26 +CONECT 22 23 43 +CONECT 23 24 24 44 +CONECT 24 25 45 +CONECT 25 26 26 46 +END diff --git a/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-N.sdf b/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c882214fe4544452b551930ff0eba298e37dda41 --- /dev/null +++ b/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-N.sdf @@ -0,0 +1,100 @@ + + RDKit 3D + + 46 48 0 0 0 0 0 0 0 0999 V2000 + -1.0230 2.7997 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5707 1.6210 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7925 2.0145 1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6571 0.3783 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7474 0.3609 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6033 0.7160 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9264 0.0781 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0630 -1.0989 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1081 -1.6279 -1.6599 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3553 -1.6619 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4315 -1.1266 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2361 0.0211 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3514 0.5877 1.2513 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1237 1.5825 1.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4607 0.0414 1.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9847 0.6337 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2906 -0.6542 -0.0589 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8184 -2.0508 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5157 -2.9417 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3811 -2.3984 2.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6415 -0.2539 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6157 -0.9998 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8338 -0.3723 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0457 0.9705 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0419 1.7126 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8367 1.0836 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8229 2.5164 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0854 3.1738 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7306 3.6366 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5270 2.8228 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8599 2.3563 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1577 1.1679 2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0451 -0.2806 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3043 1.1788 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5262 -2.5594 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3972 -1.6207 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8205 1.5315 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2464 -2.0723 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9779 -2.3937 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5834 -3.0560 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0598 -3.9375 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5614 -3.1212 2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4628 -2.0305 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6274 -0.9233 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0015 1.4411 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2092 2.7550 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 12 16 2 0 + 4 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 17 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 2 1 0 + 16 7 1 0 + 26 21 1 0 + 1 27 1 0 + 1 28 1 0 + 1 29 1 0 + 3 30 1 0 + 3 31 1 0 + 3 32 1 0 + 5 33 1 0 + 6 34 1 0 + 10 35 1 0 + 11 36 1 0 + 16 37 1 0 + 18 38 1 0 + 18 39 1 0 + 19 40 1 0 + 19 41 1 0 + 20 42 1 0 + 22 43 1 0 + 23 44 1 0 + 24 45 1 0 + 25 46 1 0 +M CHG 4 9 -1 13 1 14 -1 17 1 +M END diff --git a/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-N.xyz b/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..55084e56be350f61ffcd84f02bdcdc9da54cc5d8 --- /dev/null +++ b/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-N.xyz @@ -0,0 +1,48 @@ +46 + +C -1.022964 2.799669 -0.316615 +C -1.570725 1.621044 0.490496 +C -1.792499 2.014518 1.953892 +C -0.657051 0.378333 0.410824 +C 0.747377 0.360876 0.831778 +C 1.603259 0.715979 -0.136858 +C 2.926438 0.078091 -0.191264 +C 3.063011 -1.098931 -0.989594 +O 2.108098 -1.627909 -1.659889 +C 4.355296 -1.661892 -0.994543 +C 5.431480 -1.126610 -0.276075 +C 5.236144 0.021100 0.489459 +N 6.351373 0.587719 1.251341 +O 6.123711 1.582532 1.957922 +O 7.460677 0.041367 1.156041 +C 3.984722 0.633746 0.540097 +N -1.290557 -0.654231 -0.058857 +C -0.818433 -2.050816 -0.182379 +C -1.515735 -2.941667 0.844324 +O -1.381075 -2.398376 2.157766 +C -2.641496 -0.253913 -0.464565 +C -3.615701 -0.999792 -1.102973 +C -4.833842 -0.372319 -1.378018 +C -5.045735 0.970501 -1.021502 +C -4.041947 1.712558 -0.393979 +C -2.836679 1.083574 -0.126971 +H -0.822852 2.516381 -1.356783 +H -0.085399 3.173751 0.109065 +H -1.730554 3.636566 -0.335163 +H -2.527029 2.822775 2.044997 +H -0.859902 2.356284 2.416993 +H -2.157713 1.167919 2.547937 +H 1.045075 -0.280598 1.655181 +H 1.304341 1.178813 -1.073817 +H 4.526191 -2.559371 -1.591619 +H 6.397204 -1.620683 -0.334436 +H 3.820533 1.531500 1.128610 +H 0.246422 -2.072339 0.043515 +H -0.977947 -2.393698 -1.208982 +H -2.583429 -3.056006 0.637081 +H -1.059757 -3.937502 0.831801 +H -1.561395 -3.121188 2.787798 +H -3.462776 -2.030489 -1.402334 +H -5.627439 -0.923345 -1.880688 +H -6.001516 1.441067 -1.249081 +H -4.209207 2.755012 -0.136992 diff --git a/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-O.pdb b/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a9fdac8e012db33ef2fe7f654a56c22589ff5e10 --- /dev/null +++ b/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-O.pdb @@ -0,0 +1,71 @@ +HETATM 1 C1 UNL 1 -1.382 -1.620 -1.767 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.492 -1.443 -0.249 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.014 -2.679 0.521 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.789 -0.134 0.243 1.00 0.00 C +HETATM 5 C5 UNL 1 0.661 0.172 0.112 1.00 0.00 C +HETATM 6 C6 UNL 1 1.586 -0.657 -0.391 1.00 0.00 C +HETATM 7 C7 UNL 1 3.009 -0.295 -0.538 1.00 0.00 C +HETATM 8 C8 UNL 1 3.712 -0.659 -1.701 1.00 0.00 C +HETATM 9 O1 UNL 1 3.042 -1.313 -2.701 1.00 0.00 O +HETATM 10 C9 UNL 1 5.068 -0.360 -1.856 1.00 0.00 C +HETATM 11 C10 UNL 1 5.751 0.307 -0.838 1.00 0.00 C +HETATM 12 C11 UNL 1 5.067 0.662 0.331 1.00 0.00 C +HETATM 13 N1 UNL 1 5.777 1.363 1.409 1.00 0.00 N1+ +HETATM 14 O2 UNL 1 6.998 1.524 1.285 1.00 0.00 O1- +HETATM 15 O3 UNL 1 5.103 1.755 2.373 1.00 0.00 O +HETATM 16 C12 UNL 1 3.705 0.358 0.489 1.00 0.00 C +HETATM 17 N2 UNL 1 -1.655 0.679 0.782 1.00 0.00 N1+ +HETATM 18 C13 UNL 1 -1.458 1.997 1.413 1.00 0.00 C +HETATM 19 C14 UNL 1 -1.657 3.112 0.393 1.00 0.00 C +HETATM 20 O4 UNL 1 -1.433 4.354 1.040 1.00 0.00 O +HETATM 21 C15 UNL 1 -3.004 0.091 0.727 1.00 0.00 C +HETATM 22 C16 UNL 1 -4.204 0.624 1.169 1.00 0.00 C +HETATM 23 C17 UNL 1 -5.358 -0.143 0.989 1.00 0.00 C +HETATM 24 C18 UNL 1 -5.290 -1.405 0.378 1.00 0.00 C +HETATM 25 C19 UNL 1 -4.069 -1.921 -0.062 1.00 0.00 C +HETATM 26 C20 UNL 1 -2.928 -1.154 0.120 1.00 0.00 C +HETATM 27 H1 UNL 1 -2.030 -2.428 -2.125 1.00 0.00 H +HETATM 28 H2 UNL 1 -0.365 -1.864 -2.084 1.00 0.00 H +HETATM 29 H3 UNL 1 -1.673 -0.705 -2.297 1.00 0.00 H +HETATM 30 H4 UNL 1 -1.647 -3.550 0.316 1.00 0.00 H +HETATM 31 H5 UNL 1 0.008 -2.963 0.259 1.00 0.00 H +HETATM 32 H6 UNL 1 -1.032 -2.506 1.604 1.00 0.00 H +HETATM 33 H7 UNL 1 0.980 1.163 0.427 1.00 0.00 H +HETATM 34 H8 UNL 1 1.358 -1.648 -0.769 1.00 0.00 H +HETATM 35 H9 UNL 1 3.665 -1.520 -3.420 1.00 0.00 H +HETATM 36 H10 UNL 1 5.608 -0.639 -2.758 1.00 0.00 H +HETATM 37 H11 UNL 1 6.807 0.537 -0.967 1.00 0.00 H +HETATM 38 H12 UNL 1 3.197 0.615 1.416 1.00 0.00 H +HETATM 39 H13 UNL 1 -0.451 2.041 1.843 1.00 0.00 H +HETATM 40 H14 UNL 1 -2.137 2.103 2.267 1.00 0.00 H +HETATM 41 H15 UNL 1 -0.950 3.021 -0.439 1.00 0.00 H +HETATM 42 H16 UNL 1 -2.674 3.110 -0.013 1.00 0.00 H +HETATM 43 H17 UNL 1 -1.565 5.071 0.391 1.00 0.00 H +HETATM 44 H18 UNL 1 -4.286 1.596 1.642 1.00 0.00 H +HETATM 45 H19 UNL 1 -6.323 0.236 1.324 1.00 0.00 H +HETATM 46 H20 UNL 1 -6.202 -1.988 0.248 1.00 0.00 H +HETATM 47 H21 UNL 1 -4.032 -2.900 -0.534 1.00 0.00 H +CONECT 1 2 27 28 29 +CONECT 2 3 4 26 +CONECT 3 30 31 32 +CONECT 4 5 17 17 +CONECT 5 6 6 33 +CONECT 6 7 34 +CONECT 7 8 8 16 +CONECT 8 9 10 +CONECT 9 35 +CONECT 10 11 11 36 +CONECT 11 12 37 +CONECT 12 13 16 16 +CONECT 13 14 15 15 +CONECT 16 38 +CONECT 17 18 21 +CONECT 18 19 39 40 +CONECT 19 20 41 42 +CONECT 20 43 +CONECT 21 22 22 26 +CONECT 22 23 44 +CONECT 23 24 24 45 +CONECT 24 25 46 +CONECT 25 26 26 47 +END diff --git a/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-O.sdf b/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..351a847e00c829e1a977179b81f3b36ee870ee6c --- /dev/null +++ b/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-O.sdf @@ -0,0 +1,102 @@ + + RDKit 3D + + 47 49 0 0 0 0 0 0 0 0999 V2000 + -1.3820 -1.6198 -1.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4919 -1.4426 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0138 -2.6786 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7890 -0.1344 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6607 0.1723 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5858 -0.6571 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0092 -0.2949 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7118 -0.6590 -1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0421 -1.3128 -2.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0676 -0.3605 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7505 0.3069 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0669 0.6618 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7772 1.3627 1.4088 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9977 1.5243 1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1034 1.7545 2.3726 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7048 0.3577 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6551 0.6791 0.7819 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4578 1.9973 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6568 3.1122 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4330 4.3542 1.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0040 0.0914 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2037 0.6238 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3579 -0.1428 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2900 -1.4049 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0694 -1.9207 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9282 -1.1538 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0296 -2.4284 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3650 -1.8639 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6733 -0.7046 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6470 -3.5499 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0083 -2.9626 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0323 -2.5056 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9800 1.1628 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3577 -1.6477 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6651 -1.5202 -3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6076 -0.6387 -2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8073 0.5367 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1968 0.6152 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4510 2.0406 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1373 2.1028 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9502 3.0210 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6737 3.1099 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5653 5.0715 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2865 1.5964 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3233 0.2362 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2018 -1.9880 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0319 -2.9001 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 12 16 2 0 + 4 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 17 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 2 1 0 + 16 7 1 0 + 26 21 1 0 + 1 27 1 0 + 1 28 1 0 + 1 29 1 0 + 3 30 1 0 + 3 31 1 0 + 3 32 1 0 + 5 33 1 0 + 6 34 1 0 + 9 35 1 0 + 10 36 1 0 + 11 37 1 0 + 16 38 1 0 + 18 39 1 0 + 18 40 1 0 + 19 41 1 0 + 19 42 1 0 + 20 43 1 0 + 22 44 1 0 + 23 45 1 0 + 24 46 1 0 + 25 47 1 0 +M CHG 3 13 1 14 -1 17 1 +M END diff --git a/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-O.xyz b/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a77d92791d23678e92eaf86718160cb27882aafd --- /dev/null +++ b/structures_3d/GJBIYNNIWKRGPG-UHFFFAOYSA-O.xyz @@ -0,0 +1,49 @@ +47 + +C -1.382018 -1.619770 -1.766629 +C -1.491880 -1.442557 -0.248694 +C -1.013837 -2.678617 0.520763 +C -0.789006 -0.134431 0.243356 +C 0.660720 0.172339 0.111606 +C 1.585804 -0.657072 -0.391390 +C 3.009229 -0.294911 -0.538401 +C 3.711803 -0.658994 -1.700927 +O 3.042147 -1.312822 -2.701034 +C 5.067579 -0.360488 -1.855983 +C 5.750540 0.306887 -0.837695 +C 5.066934 0.661841 0.331279 +N 5.777242 1.362686 1.408826 +O 6.997673 1.524328 1.285279 +O 5.103396 1.754549 2.372580 +C 3.704809 0.357682 0.488679 +N -1.655150 0.679137 0.781906 +C -1.457825 1.997314 1.413452 +C -1.656789 3.112237 0.392792 +O -1.433045 4.354221 1.040016 +C -3.003966 0.091437 0.727169 +C -4.203725 0.623767 1.168765 +C -5.357854 -0.142788 0.988713 +C -5.289980 -1.404881 0.378324 +C -4.069386 -1.920729 -0.062353 +C -2.928156 -1.153848 0.120141 +H -2.029566 -2.428386 -2.125341 +H -0.365050 -1.863915 -2.083838 +H -1.673253 -0.704589 -2.296607 +H -1.646981 -3.549944 0.315808 +H 0.008331 -2.962560 0.259266 +H -1.032300 -2.505607 1.603767 +H 0.979954 1.162805 0.427204 +H 1.357747 -1.647717 -0.768977 +H 3.665147 -1.520178 -3.420185 +H 5.607554 -0.638672 -2.758028 +H 6.807278 0.536708 -0.967263 +H 3.196803 0.615209 1.415702 +H -0.451038 2.040629 1.843011 +H -2.137287 2.102836 2.266555 +H -0.950187 3.020977 -0.439028 +H -2.673674 3.109852 -0.013328 +H -1.565253 5.071462 0.390743 +H -4.286453 1.596403 1.642098 +H -6.323318 0.236198 1.323568 +H -6.201845 -1.987961 0.248024 +H -4.031869 -2.900070 -0.533691 diff --git a/structures_3d/GJBSJGPACOCCDZ-UHFFFAOYSA-N.pdb b/structures_3d/GJBSJGPACOCCDZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0df12a687b45d2f7d7ae04fee8d4fb4aebf89697 --- /dev/null +++ b/structures_3d/GJBSJGPACOCCDZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,175 @@ +HETATM 1 N1 UNL 1 15.959 2.104 0.112 1.00 0.00 N1- +HETATM 2 N2 UNL 1 15.996 1.372 0.983 1.00 0.00 N1+ +HETATM 3 N3 UNL 1 16.049 0.569 1.933 1.00 0.00 N +HETATM 4 C1 UNL 1 15.269 -0.671 1.766 1.00 0.00 C +HETATM 5 C2 UNL 1 13.789 -0.426 2.077 1.00 0.00 C +HETATM 6 O1 UNL 1 13.174 0.446 1.124 1.00 0.00 O +HETATM 7 C3 UNL 1 12.764 -0.225 -0.068 1.00 0.00 C +HETATM 8 C4 UNL 1 12.184 0.795 -1.042 1.00 0.00 C +HETATM 9 O2 UNL 1 11.802 0.128 -2.241 1.00 0.00 O +HETATM 10 C5 UNL 1 11.222 0.998 -3.219 1.00 0.00 C +HETATM 11 C6 UNL 1 9.739 1.277 -2.956 1.00 0.00 C +HETATM 12 O3 UNL 1 8.994 0.073 -3.148 1.00 0.00 O +HETATM 13 C7 UNL 1 7.591 0.211 -2.919 1.00 0.00 C +HETATM 14 C8 UNL 1 7.239 0.209 -1.427 1.00 0.00 C +HETATM 15 N4 UNL 1 5.804 0.239 -1.192 1.00 0.00 N +HETATM 16 C9 UNL 1 5.053 -0.917 -1.278 1.00 0.00 C +HETATM 17 O4 UNL 1 5.545 -2.019 -1.500 1.00 0.00 O +HETATM 18 C10 UNL 1 3.578 -0.781 -1.120 1.00 0.00 C +HETATM 19 C11 UNL 1 2.765 -1.779 -1.671 1.00 0.00 C +HETATM 20 C12 UNL 1 1.377 -1.716 -1.530 1.00 0.00 C +HETATM 21 C13 UNL 1 0.771 -0.662 -0.829 1.00 0.00 C +HETATM 22 C14 UNL 1 1.595 0.334 -0.279 1.00 0.00 C +HETATM 23 C15 UNL 1 2.987 0.275 -0.416 1.00 0.00 C +HETATM 24 C16 UNL 1 -0.686 -0.630 -0.651 1.00 0.00 C +HETATM 25 C17 UNL 1 -1.458 0.426 -1.144 1.00 0.00 C +HETATM 26 C18 UNL 1 -2.856 0.455 -0.985 1.00 0.00 C +HETATM 27 C19 UNL 1 -3.605 1.673 -1.490 1.00 0.00 C +HETATM 28 C20 UNL 1 -4.190 2.502 -0.361 1.00 0.00 C +HETATM 29 C21 UNL 1 -3.338 3.238 0.472 1.00 0.00 C +HETATM 30 C22 UNL 1 -3.854 3.879 1.601 1.00 0.00 C +HETATM 31 C23 UNL 1 -5.210 3.772 1.930 1.00 0.00 C +HETATM 32 C24 UNL 1 -6.087 3.042 1.109 1.00 0.00 C +HETATM 33 C25 UNL 1 -5.560 2.460 -0.053 1.00 0.00 C +HETATM 34 O5 UNL 1 -6.377 1.750 -0.886 1.00 0.00 O +HETATM 35 C26 UNL 1 -7.550 2.959 1.505 1.00 0.00 C +HETATM 36 C27 UNL 1 -8.241 1.618 1.356 1.00 0.00 C +HETATM 37 C28 UNL 1 -9.334 1.507 0.483 1.00 0.00 C +HETATM 38 C29 UNL 1 -9.982 0.279 0.317 1.00 0.00 C +HETATM 39 C30 UNL 1 -9.590 -0.841 1.049 1.00 0.00 C +HETATM 40 C31 UNL 1 -8.506 -0.755 1.936 1.00 0.00 C +HETATM 41 C32 UNL 1 -8.055 -2.000 2.674 1.00 0.00 C +HETATM 42 C33 UNL 1 -7.038 -2.791 1.876 1.00 0.00 C +HETATM 43 C34 UNL 1 -5.654 -2.566 1.975 1.00 0.00 C +HETATM 44 C35 UNL 1 -4.744 -3.136 1.064 1.00 0.00 C +HETATM 45 C36 UNL 1 -3.271 -2.797 1.107 1.00 0.00 C +HETATM 46 C37 UNL 1 -2.738 -1.675 0.225 1.00 0.00 C +HETATM 47 C38 UNL 1 -1.339 -1.657 0.043 1.00 0.00 C +HETATM 48 C39 UNL 1 -3.487 -0.619 -0.324 1.00 0.00 C +HETATM 49 O6 UNL 1 -4.846 -0.662 -0.194 1.00 0.00 O +HETATM 50 C40 UNL 1 -5.230 -3.990 0.064 1.00 0.00 C +HETATM 51 C41 UNL 1 -6.596 -4.263 -0.011 1.00 0.00 C +HETATM 52 C42 UNL 1 -7.495 -3.675 0.884 1.00 0.00 C +HETATM 53 S1 UNL 1 -7.234 -5.295 -1.301 1.00 0.00 S +HETATM 54 O7 UNL 1 -6.150 -5.658 -2.188 1.00 0.00 O +HETATM 55 O8 UNL 1 -8.452 -4.692 -1.793 1.00 0.00 O +HETATM 56 O9 UNL 1 -7.630 -6.662 -0.540 1.00 0.00 O +HETATM 57 O10 UNL 1 -5.150 -1.727 2.934 1.00 0.00 O +HETATM 58 C43 UNL 1 -7.833 0.475 2.058 1.00 0.00 C +HETATM 59 O11 UNL 1 -6.741 0.567 2.875 1.00 0.00 O +HETATM 60 S2 UNL 1 -11.316 0.143 -0.841 1.00 0.00 S +HETATM 61 O12 UNL 1 -12.152 -0.971 -0.446 1.00 0.00 O +HETATM 62 O13 UNL 1 -11.866 1.463 -1.056 1.00 0.00 O +HETATM 63 O14 UNL 1 -10.595 -0.315 -2.205 1.00 0.00 O +HETATM 64 S3 UNL 1 -2.759 4.773 2.673 1.00 0.00 S +HETATM 65 O15 UNL 1 -3.314 4.764 4.008 1.00 0.00 O +HETATM 66 O16 UNL 1 -1.403 4.347 2.413 1.00 0.00 O +HETATM 67 O17 UNL 1 -2.890 6.300 2.169 1.00 0.00 O +HETATM 68 H1 UNL 1 15.660 -1.412 2.471 1.00 0.00 H +HETATM 69 H2 UNL 1 15.412 -1.070 0.757 1.00 0.00 H +HETATM 70 H3 UNL 1 13.242 -1.374 2.126 1.00 0.00 H +HETATM 71 H4 UNL 1 13.701 0.062 3.054 1.00 0.00 H +HETATM 72 H5 UNL 1 12.009 -0.981 0.171 1.00 0.00 H +HETATM 73 H6 UNL 1 13.607 -0.739 -0.538 1.00 0.00 H +HETATM 74 H7 UNL 1 11.324 1.295 -0.585 1.00 0.00 H +HETATM 75 H8 UNL 1 12.935 1.560 -1.266 1.00 0.00 H +HETATM 76 H9 UNL 1 11.327 0.488 -4.184 1.00 0.00 H +HETATM 77 H10 UNL 1 11.791 1.932 -3.268 1.00 0.00 H +HETATM 78 H11 UNL 1 9.381 2.027 -3.668 1.00 0.00 H +HETATM 79 H12 UNL 1 9.589 1.643 -1.938 1.00 0.00 H +HETATM 80 H13 UNL 1 7.212 1.114 -3.412 1.00 0.00 H +HETATM 81 H14 UNL 1 7.110 -0.643 -3.406 1.00 0.00 H +HETATM 82 H15 UNL 1 7.670 -0.675 -0.944 1.00 0.00 H +HETATM 83 H16 UNL 1 7.664 1.082 -0.924 1.00 0.00 H +HETATM 84 H17 UNL 1 5.339 1.136 -1.201 1.00 0.00 H +HETATM 85 H18 UNL 1 3.210 -2.611 -2.215 1.00 0.00 H +HETATM 86 H19 UNL 1 0.767 -2.506 -1.967 1.00 0.00 H +HETATM 87 H20 UNL 1 1.156 1.151 0.294 1.00 0.00 H +HETATM 88 H21 UNL 1 3.589 1.038 0.071 1.00 0.00 H +HETATM 89 H22 UNL 1 -0.956 1.243 -1.661 1.00 0.00 H +HETATM 90 H23 UNL 1 -2.945 2.323 -2.079 1.00 0.00 H +HETATM 91 H24 UNL 1 -4.368 1.342 -2.204 1.00 0.00 H +HETATM 92 H25 UNL 1 -2.271 3.275 0.261 1.00 0.00 H +HETATM 93 H26 UNL 1 -5.582 4.243 2.840 1.00 0.00 H +HETATM 94 H27 UNL 1 -6.524 2.315 -1.668 1.00 0.00 H +HETATM 95 H28 UNL 1 -7.672 3.262 2.555 1.00 0.00 H +HETATM 96 H29 UNL 1 -8.084 3.722 0.919 1.00 0.00 H +HETATM 97 H30 UNL 1 -9.663 2.370 -0.089 1.00 0.00 H +HETATM 98 H31 UNL 1 -10.114 -1.787 0.920 1.00 0.00 H +HETATM 99 H32 UNL 1 -8.931 -2.633 2.882 1.00 0.00 H +HETATM 100 H33 UNL 1 -7.673 -1.739 3.667 1.00 0.00 H +HETATM 101 H34 UNL 1 -2.724 -3.717 0.851 1.00 0.00 H +HETATM 102 H35 UNL 1 -2.972 -2.574 2.141 1.00 0.00 H +HETATM 103 H36 UNL 1 -0.740 -2.458 0.477 1.00 0.00 H +HETATM 104 H37 UNL 1 -5.278 0.135 -0.538 1.00 0.00 H +HETATM 105 H38 UNL 1 -4.537 -4.415 -0.661 1.00 0.00 H +HETATM 106 H39 UNL 1 -8.562 -3.866 0.772 1.00 0.00 H +HETATM 107 H40 UNL 1 -7.091 -7.381 -0.932 1.00 0.00 H +HETATM 108 H41 UNL 1 -5.660 -1.844 3.754 1.00 0.00 H +HETATM 109 H42 UNL 1 -6.037 0.041 2.435 1.00 0.00 H +HETATM 110 H43 UNL 1 -11.042 -1.133 -2.513 1.00 0.00 H +HETATM 111 H44 UNL 1 -3.108 6.846 2.956 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 3 +CONECT 3 4 +CONECT 4 5 68 69 +CONECT 5 6 70 71 +CONECT 6 7 +CONECT 7 8 72 73 +CONECT 8 9 74 75 +CONECT 9 10 +CONECT 10 11 76 77 +CONECT 11 12 78 79 +CONECT 12 13 +CONECT 13 14 80 81 +CONECT 14 15 82 83 +CONECT 15 16 84 +CONECT 16 17 17 18 +CONECT 18 19 23 23 +CONECT 19 20 20 85 +CONECT 20 21 86 +CONECT 21 22 22 24 +CONECT 22 23 87 +CONECT 23 88 +CONECT 24 25 25 47 +CONECT 25 26 89 +CONECT 26 27 48 48 +CONECT 27 28 90 91 +CONECT 28 29 29 33 +CONECT 29 30 92 +CONECT 30 31 31 64 +CONECT 31 32 93 +CONECT 32 33 33 35 +CONECT 33 34 +CONECT 34 94 +CONECT 35 36 95 96 +CONECT 36 37 37 58 +CONECT 37 38 97 +CONECT 38 39 39 60 +CONECT 39 40 98 +CONECT 40 41 58 58 +CONECT 41 42 99 100 +CONECT 42 43 43 52 +CONECT 43 44 57 +CONECT 44 45 50 50 +CONECT 45 46 101 102 +CONECT 46 47 47 48 +CONECT 47 103 +CONECT 48 49 +CONECT 49 104 +CONECT 50 51 105 +CONECT 51 52 52 53 +CONECT 52 106 +CONECT 53 54 54 55 55 +CONECT 53 56 +CONECT 56 107 +CONECT 57 108 +CONECT 58 59 +CONECT 59 109 +CONECT 60 61 61 62 62 +CONECT 60 63 +CONECT 63 110 +CONECT 64 65 65 66 66 +CONECT 64 67 +CONECT 67 111 +END diff --git a/structures_3d/GJBSJGPACOCCDZ-UHFFFAOYSA-N.sdf b/structures_3d/GJBSJGPACOCCDZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dd64896ff26c06cbbb96467b77111e71729c760a --- /dev/null +++ b/structures_3d/GJBSJGPACOCCDZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,233 @@ + + RDKit 3D + +111116 0 0 0 0 0 0 0 0999 V2000 + 15.9590 2.1039 0.1117 N 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9956 1.3717 0.9834 N 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0486 0.5687 1.9333 N 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2686 -0.6711 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7889 -0.4260 2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1736 0.4460 1.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7640 -0.2245 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1836 0.7949 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8024 0.1277 -2.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2225 0.9976 -3.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7386 1.2770 -2.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9940 0.0733 -3.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5915 0.2106 -2.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2392 0.2091 -1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8040 0.2391 -1.1919 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0531 -0.9173 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5448 -2.0186 -1.5004 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5777 -0.7805 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7649 -1.7785 -1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3773 -1.7161 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7709 -0.6620 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5946 0.3338 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9871 0.2752 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6862 -0.6301 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4578 0.4261 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8564 0.4554 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6053 1.6729 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1903 2.5017 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3382 3.2377 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8539 3.8786 1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2099 3.7723 1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0866 3.0423 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5596 2.4598 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3773 1.7495 -0.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5500 2.9589 1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2413 1.6183 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3341 1.5065 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9824 0.2795 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5903 -0.8413 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5056 -0.7547 1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0554 -1.9997 2.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0378 -2.7913 1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6542 -2.5661 1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7441 -3.1356 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2706 -2.7965 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7378 -1.6748 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3392 -1.6569 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4867 -0.6194 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8463 -0.6624 -0.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2304 -3.9897 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5963 -4.2632 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4953 -3.6747 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2341 -5.2953 -1.3006 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1501 -5.6583 -2.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4519 -4.6918 -1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6298 -6.6617 -0.5402 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1501 -1.7275 2.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8334 0.4746 2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7408 0.5670 2.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3163 0.1433 -0.8410 S 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1519 -0.9706 -0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8664 1.4634 -1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5950 -0.3146 -2.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7590 4.7733 2.6729 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3142 4.7638 4.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4030 4.3474 2.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8902 6.2996 2.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6603 -1.4123 2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4121 -1.0703 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2415 -1.3743 2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7014 0.0622 3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0086 -0.9808 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6075 -0.7388 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3240 1.2955 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9350 1.5599 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3275 0.4885 -4.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7911 1.9317 -3.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3812 2.0272 -3.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5886 1.6428 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2124 1.1137 -3.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1095 -0.6429 -3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6696 -0.6754 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6645 1.0822 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3390 1.1358 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2103 -2.6114 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7671 -2.5058 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1562 1.1506 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5890 1.0375 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9564 1.2435 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9446 2.3234 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3685 1.3418 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2710 3.2754 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5818 4.2427 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5240 2.3148 -1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6723 3.2618 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0837 3.7217 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6634 2.3702 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1142 -1.7866 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9306 -2.6329 2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6730 -1.7387 3.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7241 -3.7172 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9721 -2.5744 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7401 -2.4579 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2780 0.1351 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5375 -4.4147 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5618 -3.8661 0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0914 -7.3809 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6599 -1.8444 3.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0367 0.0415 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0419 -1.1333 -2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1082 6.8460 2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 21 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 32 35 1 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 2 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 2 0 + 46 48 1 0 + 48 49 1 0 + 44 50 2 0 + 50 51 1 0 + 51 52 2 0 + 51 53 1 0 + 53 54 2 0 + 53 55 2 0 + 53 56 1 0 + 43 57 1 0 + 40 58 2 0 + 58 59 1 0 + 38 60 1 0 + 60 61 2 0 + 60 62 2 0 + 60 63 1 0 + 30 64 1 0 + 64 65 2 0 + 64 66 2 0 + 64 67 1 0 + 23 18 2 0 + 47 24 1 0 + 48 26 2 0 + 33 28 1 0 + 58 36 1 0 + 52 42 1 0 + 4 68 1 0 + 4 69 1 0 + 5 70 1 0 + 5 71 1 0 + 7 72 1 0 + 7 73 1 0 + 8 74 1 0 + 8 75 1 0 + 10 76 1 0 + 10 77 1 0 + 11 78 1 0 + 11 79 1 0 + 13 80 1 0 + 13 81 1 0 + 14 82 1 0 + 14 83 1 0 + 15 84 1 0 + 19 85 1 0 + 20 86 1 0 + 22 87 1 0 + 23 88 1 0 + 25 89 1 0 + 27 90 1 0 + 27 91 1 0 + 29 92 1 0 + 31 93 1 0 + 34 94 1 0 + 35 95 1 0 + 35 96 1 0 + 37 97 1 0 + 39 98 1 0 + 41 99 1 0 + 41100 1 0 + 45101 1 0 + 45102 1 0 + 47103 1 0 + 49104 1 0 + 50105 1 0 + 52106 1 0 + 56107 1 0 + 57108 1 0 + 59109 1 0 + 63110 1 0 + 67111 1 0 +M CHG 2 1 -1 2 1 +M END diff --git a/structures_3d/GJBSJGPACOCCDZ-UHFFFAOYSA-N.xyz b/structures_3d/GJBSJGPACOCCDZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2b81aed60fab80a9b9cebb258e4b9eb37147ac64 --- /dev/null +++ b/structures_3d/GJBSJGPACOCCDZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,113 @@ +111 + +N 15.958959 2.103891 0.111681 +N 15.995578 1.371741 0.983382 +N 16.048625 0.568659 1.933301 +C 15.268628 -0.671081 1.766427 +C 13.788894 -0.425977 2.077075 +O 13.173622 0.446024 1.123855 +C 12.763957 -0.224546 -0.067528 +C 12.183586 0.794942 -1.041848 +O 11.802361 0.127703 -2.241453 +C 11.222462 0.997628 -3.219272 +C 9.738629 1.277014 -2.955993 +O 8.994017 0.073317 -3.147932 +C 7.591477 0.210602 -2.919346 +C 7.239171 0.209110 -1.427323 +N 5.804001 0.239117 -1.191889 +C 5.053060 -0.917323 -1.277776 +O 5.544759 -2.018554 -1.500423 +C 3.577748 -0.780528 -1.120412 +C 2.764933 -1.778529 -1.671365 +C 1.377293 -1.716129 -1.529970 +C 0.770851 -0.661980 -0.829463 +C 1.594566 0.333833 -0.278682 +C 2.987062 0.275174 -0.416190 +C -0.686199 -0.630062 -0.651195 +C -1.457830 0.426117 -1.144134 +C -2.856396 0.455411 -0.984583 +C -3.605280 1.672924 -1.490322 +C -4.190338 2.501707 -0.361489 +C -3.338163 3.237671 0.471640 +C -3.853945 3.878582 1.600631 +C -5.209939 3.772251 1.929780 +C -6.086635 3.042322 1.108563 +C -5.559604 2.459824 -0.053061 +O -6.377316 1.749512 -0.886488 +C -7.550001 2.958860 1.505124 +C -8.241272 1.618281 1.355944 +C -9.334079 1.506515 0.483263 +C -9.982364 0.279466 0.316691 +C -9.590300 -0.841332 1.049310 +C -8.505597 -0.754669 1.936470 +C -8.055394 -1.999693 2.673531 +C -7.037785 -2.791271 1.875517 +C -5.654167 -2.566065 1.975043 +C -4.744086 -3.135585 1.064300 +C -3.270618 -2.796546 1.107139 +C -2.737772 -1.674800 0.224511 +C -1.339247 -1.656937 0.042899 +C -3.486703 -0.619387 -0.323554 +O -4.846281 -0.662372 -0.194099 +C -5.230350 -3.989710 0.063585 +C -6.596266 -4.263229 -0.010635 +C -7.495309 -3.674660 0.884221 +S -7.234083 -5.295286 -1.300604 +O -6.150109 -5.658327 -2.187667 +O -8.451938 -4.691793 -1.793262 +O -7.629816 -6.661659 -0.540173 +O -5.150073 -1.727489 2.934324 +C -7.833406 0.474562 2.058291 +O -6.740791 0.566958 2.874967 +S -11.316335 0.143337 -0.840963 +O -12.151871 -0.970551 -0.446277 +O -11.866358 1.463372 -1.055556 +O -10.594973 -0.314624 -2.205079 +S -2.759034 4.773294 2.672875 +O -3.314230 4.763837 4.007780 +O -1.403014 4.347441 2.412563 +O -2.890207 6.299580 2.169355 +H 15.660272 -1.412331 2.470956 +H 15.412145 -1.070320 0.756928 +H 13.241530 -1.374257 2.126451 +H 13.701366 0.062177 3.053938 +H 12.008636 -0.980761 0.170591 +H 13.607486 -0.738824 -0.538027 +H 11.323987 1.295476 -0.585307 +H 12.935023 1.559909 -1.266081 +H 11.327481 0.488458 -4.183727 +H 11.791104 1.931736 -3.268444 +H 9.381232 2.027221 -3.668399 +H 9.588583 1.642793 -1.937774 +H 7.212425 1.113691 -3.412232 +H 7.109546 -0.642894 -3.406306 +H 7.669563 -0.675356 -0.943886 +H 7.664476 1.082171 -0.924039 +H 5.338994 1.135822 -1.201475 +H 3.210294 -2.611368 -2.215071 +H 0.767083 -2.505818 -1.967301 +H 1.156152 1.150642 0.293527 +H 3.589038 1.037543 0.071254 +H -0.956419 1.243497 -1.660585 +H -2.944617 2.323375 -2.079273 +H -4.368460 1.341790 -2.204371 +H -2.271038 3.275409 0.261145 +H -5.581807 4.242739 2.840015 +H -6.523950 2.314840 -1.668171 +H -7.672281 3.261753 2.555200 +H -8.083652 3.721721 0.919329 +H -9.663381 2.370170 -0.089262 +H -10.114185 -1.786649 0.919591 +H -8.930592 -2.632867 2.882186 +H -7.672987 -1.738675 3.667081 +H -2.724101 -3.717221 0.851207 +H -2.972091 -2.574432 2.141318 +H -0.740072 -2.457946 0.477181 +H -5.278045 0.135080 -0.538104 +H -4.537469 -4.414668 -0.660590 +H -8.561750 -3.866069 0.772468 +H -7.091441 -7.380934 -0.932087 +H -5.659949 -1.844425 3.754021 +H -6.036708 0.041488 2.435009 +H -11.041950 -1.133279 -2.512539 +H -3.108233 6.845990 2.955623 diff --git a/structures_3d/GJDICGOCZGRDFM-LURJTMIESA-N.pdb b/structures_3d/GJDICGOCZGRDFM-LURJTMIESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d38e2b85ebc1c6d1e01fe4b083cab14b68890469 --- /dev/null +++ b/structures_3d/GJDICGOCZGRDFM-LURJTMIESA-N.pdb @@ -0,0 +1,44 @@ +HETATM 1 C1 UNL 1 2.406 -1.975 -0.675 1.00 0.00 C +HETATM 2 C2 UNL 1 2.075 -0.499 -0.866 1.00 0.00 C +HETATM 3 C3 UNL 1 3.307 0.347 -0.510 1.00 0.00 C +HETATM 4 O1 UNL 1 4.398 0.236 -1.057 1.00 0.00 O +HETATM 5 O2 UNL 1 3.038 1.224 0.504 1.00 0.00 O +HETATM 6 C4 UNL 1 4.150 2.038 0.878 1.00 0.00 C +HETATM 7 N1 UNL 1 0.906 -0.128 -0.080 1.00 0.00 N +HETATM 8 C5 UNL 1 -0.368 -0.376 -0.477 1.00 0.00 C +HETATM 9 O3 UNL 1 -0.676 -0.966 -1.499 1.00 0.00 O +HETATM 10 O4 UNL 1 -1.216 0.142 0.439 1.00 0.00 O +HETATM 11 C6 UNL 1 -2.652 0.022 0.269 1.00 0.00 C +HETATM 12 C7 UNL 1 -3.094 -1.445 0.278 1.00 0.00 C +HETATM 13 C8 UNL 1 -3.127 0.756 -0.990 1.00 0.00 C +HETATM 14 C9 UNL 1 -3.250 0.722 1.499 1.00 0.00 C +HETATM 15 H1 UNL 1 1.563 -2.612 -0.962 1.00 0.00 H +HETATM 16 H2 UNL 1 2.644 -2.191 0.373 1.00 0.00 H +HETATM 17 H3 UNL 1 3.271 -2.267 -1.280 1.00 0.00 H +HETATM 18 H4 UNL 1 1.841 -0.300 -1.919 1.00 0.00 H +HETATM 19 H5 UNL 1 3.827 2.703 1.684 1.00 0.00 H +HETATM 20 H6 UNL 1 4.971 1.417 1.250 1.00 0.00 H +HETATM 21 H7 UNL 1 4.478 2.652 0.033 1.00 0.00 H +HETATM 22 H8 UNL 1 1.027 0.423 0.760 1.00 0.00 H +HETATM 23 H9 UNL 1 -2.754 -1.981 -0.613 1.00 0.00 H +HETATM 24 H10 UNL 1 -4.185 -1.532 0.316 1.00 0.00 H +HETATM 25 H11 UNL 1 -2.672 -1.973 1.141 1.00 0.00 H +HETATM 26 H12 UNL 1 -2.788 0.261 -1.905 1.00 0.00 H +HETATM 27 H13 UNL 1 -4.220 0.808 -1.032 1.00 0.00 H +HETATM 28 H14 UNL 1 -2.728 1.776 -1.019 1.00 0.00 H +HETATM 29 H15 UNL 1 -2.925 1.768 1.548 1.00 0.00 H +HETATM 30 H16 UNL 1 -4.344 0.700 1.489 1.00 0.00 H +HETATM 31 H17 UNL 1 -2.902 0.248 2.424 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 7 18 +CONECT 3 4 4 5 +CONECT 5 6 +CONECT 6 19 20 21 +CONECT 7 8 22 +CONECT 8 9 9 10 +CONECT 10 11 +CONECT 11 12 13 14 +CONECT 12 23 24 25 +CONECT 13 26 27 28 +CONECT 14 29 30 31 +END diff --git a/structures_3d/GJDICGOCZGRDFM-LURJTMIESA-N.sdf b/structures_3d/GJDICGOCZGRDFM-LURJTMIESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..421ede72b3eafb50183da2b211496c8781994dd5 --- /dev/null +++ b/structures_3d/GJDICGOCZGRDFM-LURJTMIESA-N.sdf @@ -0,0 +1,66 @@ + + RDKit 3D + + 31 30 0 0 0 0 0 0 0 0999 V2000 + 2.4056 -1.9748 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0753 -0.4988 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3069 0.3471 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3978 0.2362 -1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0376 1.2241 0.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1505 2.0380 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9060 -0.1280 -0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3681 -0.3756 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6757 -0.9660 -1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2159 0.1417 0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6520 0.0224 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0941 -1.4452 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1270 0.7561 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2496 0.7224 1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5627 -2.6118 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6444 -2.1914 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2709 -2.2669 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8411 -0.2996 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8273 2.7027 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9713 1.4167 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4784 2.6518 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0269 0.4234 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7543 -1.9806 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1854 -1.5322 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6723 -1.9727 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7880 0.2606 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2203 0.8081 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7281 1.7763 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9251 1.7684 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3444 0.7000 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9024 0.2478 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 11 14 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 2 18 1 0 + 6 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 12 23 1 0 + 12 24 1 0 + 12 25 1 0 + 13 26 1 0 + 13 27 1 0 + 13 28 1 0 + 14 29 1 0 + 14 30 1 0 + 14 31 1 0 +M END diff --git a/structures_3d/GJDICGOCZGRDFM-LURJTMIESA-N.xyz b/structures_3d/GJDICGOCZGRDFM-LURJTMIESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..10aaac6c3b0b8cd628d8ae9996da8c48db392d01 --- /dev/null +++ b/structures_3d/GJDICGOCZGRDFM-LURJTMIESA-N.xyz @@ -0,0 +1,33 @@ +31 + +C 2.405608 -1.974783 -0.675040 +C 2.075322 -0.498778 -0.866447 +C 3.306933 0.347129 -0.510403 +O 4.397803 0.236174 -1.057461 +O 3.037645 1.224110 0.503536 +C 4.150487 2.037959 0.878006 +N 0.905984 -0.128012 -0.079712 +C -0.368058 -0.375634 -0.477059 +O -0.675691 -0.965992 -1.498994 +O -1.215948 0.141750 0.438946 +C -2.651962 0.022354 0.268960 +C -3.094150 -1.445206 0.278382 +C -3.127020 0.756069 -0.990109 +C -3.249551 0.722374 1.499186 +H 1.562678 -2.611824 -0.962372 +H 2.644432 -2.191365 0.372551 +H 3.270913 -2.266933 -1.279503 +H 1.841118 -0.299598 -1.918826 +H 3.827319 2.702687 1.683865 +H 4.971292 1.416674 1.249652 +H 4.478350 2.651838 0.033289 +H 1.026898 0.423440 0.760346 +H -2.754290 -1.980594 -0.613256 +H -4.185400 -1.532226 0.316137 +H -2.672330 -1.972746 1.141274 +H -2.787995 0.260553 -1.904806 +H -4.220341 0.808071 -1.032234 +H -2.728144 1.776292 -1.019280 +H -2.925122 1.768444 1.548186 +H -4.344352 0.699987 1.488697 +H -2.902429 0.247784 2.424490 diff --git a/structures_3d/GJDICGOCZGRDFM-ZCFIWIBFSA-N.pdb b/structures_3d/GJDICGOCZGRDFM-ZCFIWIBFSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d38e2b85ebc1c6d1e01fe4b083cab14b68890469 --- /dev/null +++ b/structures_3d/GJDICGOCZGRDFM-ZCFIWIBFSA-N.pdb @@ -0,0 +1,44 @@ +HETATM 1 C1 UNL 1 2.406 -1.975 -0.675 1.00 0.00 C +HETATM 2 C2 UNL 1 2.075 -0.499 -0.866 1.00 0.00 C +HETATM 3 C3 UNL 1 3.307 0.347 -0.510 1.00 0.00 C +HETATM 4 O1 UNL 1 4.398 0.236 -1.057 1.00 0.00 O +HETATM 5 O2 UNL 1 3.038 1.224 0.504 1.00 0.00 O +HETATM 6 C4 UNL 1 4.150 2.038 0.878 1.00 0.00 C +HETATM 7 N1 UNL 1 0.906 -0.128 -0.080 1.00 0.00 N +HETATM 8 C5 UNL 1 -0.368 -0.376 -0.477 1.00 0.00 C +HETATM 9 O3 UNL 1 -0.676 -0.966 -1.499 1.00 0.00 O +HETATM 10 O4 UNL 1 -1.216 0.142 0.439 1.00 0.00 O +HETATM 11 C6 UNL 1 -2.652 0.022 0.269 1.00 0.00 C +HETATM 12 C7 UNL 1 -3.094 -1.445 0.278 1.00 0.00 C +HETATM 13 C8 UNL 1 -3.127 0.756 -0.990 1.00 0.00 C +HETATM 14 C9 UNL 1 -3.250 0.722 1.499 1.00 0.00 C +HETATM 15 H1 UNL 1 1.563 -2.612 -0.962 1.00 0.00 H +HETATM 16 H2 UNL 1 2.644 -2.191 0.373 1.00 0.00 H +HETATM 17 H3 UNL 1 3.271 -2.267 -1.280 1.00 0.00 H +HETATM 18 H4 UNL 1 1.841 -0.300 -1.919 1.00 0.00 H +HETATM 19 H5 UNL 1 3.827 2.703 1.684 1.00 0.00 H +HETATM 20 H6 UNL 1 4.971 1.417 1.250 1.00 0.00 H +HETATM 21 H7 UNL 1 4.478 2.652 0.033 1.00 0.00 H +HETATM 22 H8 UNL 1 1.027 0.423 0.760 1.00 0.00 H +HETATM 23 H9 UNL 1 -2.754 -1.981 -0.613 1.00 0.00 H +HETATM 24 H10 UNL 1 -4.185 -1.532 0.316 1.00 0.00 H +HETATM 25 H11 UNL 1 -2.672 -1.973 1.141 1.00 0.00 H +HETATM 26 H12 UNL 1 -2.788 0.261 -1.905 1.00 0.00 H +HETATM 27 H13 UNL 1 -4.220 0.808 -1.032 1.00 0.00 H +HETATM 28 H14 UNL 1 -2.728 1.776 -1.019 1.00 0.00 H +HETATM 29 H15 UNL 1 -2.925 1.768 1.548 1.00 0.00 H +HETATM 30 H16 UNL 1 -4.344 0.700 1.489 1.00 0.00 H +HETATM 31 H17 UNL 1 -2.902 0.248 2.424 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 7 18 +CONECT 3 4 4 5 +CONECT 5 6 +CONECT 6 19 20 21 +CONECT 7 8 22 +CONECT 8 9 9 10 +CONECT 10 11 +CONECT 11 12 13 14 +CONECT 12 23 24 25 +CONECT 13 26 27 28 +CONECT 14 29 30 31 +END diff --git a/structures_3d/GJDICGOCZGRDFM-ZCFIWIBFSA-N.sdf b/structures_3d/GJDICGOCZGRDFM-ZCFIWIBFSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..421ede72b3eafb50183da2b211496c8781994dd5 --- /dev/null +++ b/structures_3d/GJDICGOCZGRDFM-ZCFIWIBFSA-N.sdf @@ -0,0 +1,66 @@ + + RDKit 3D + + 31 30 0 0 0 0 0 0 0 0999 V2000 + 2.4056 -1.9748 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0753 -0.4988 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3069 0.3471 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3978 0.2362 -1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0376 1.2241 0.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1505 2.0380 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9060 -0.1280 -0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3681 -0.3756 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6757 -0.9660 -1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2159 0.1417 0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6520 0.0224 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0941 -1.4452 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1270 0.7561 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2496 0.7224 1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5627 -2.6118 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6444 -2.1914 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2709 -2.2669 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8411 -0.2996 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8273 2.7027 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9713 1.4167 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4784 2.6518 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0269 0.4234 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7543 -1.9806 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1854 -1.5322 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6723 -1.9727 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7880 0.2606 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2203 0.8081 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7281 1.7763 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9251 1.7684 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3444 0.7000 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9024 0.2478 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 11 14 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 2 18 1 0 + 6 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 12 23 1 0 + 12 24 1 0 + 12 25 1 0 + 13 26 1 0 + 13 27 1 0 + 13 28 1 0 + 14 29 1 0 + 14 30 1 0 + 14 31 1 0 +M END diff --git a/structures_3d/GJDICGOCZGRDFM-ZCFIWIBFSA-N.xyz b/structures_3d/GJDICGOCZGRDFM-ZCFIWIBFSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..10aaac6c3b0b8cd628d8ae9996da8c48db392d01 --- /dev/null +++ b/structures_3d/GJDICGOCZGRDFM-ZCFIWIBFSA-N.xyz @@ -0,0 +1,33 @@ +31 + +C 2.405608 -1.974783 -0.675040 +C 2.075322 -0.498778 -0.866447 +C 3.306933 0.347129 -0.510403 +O 4.397803 0.236174 -1.057461 +O 3.037645 1.224110 0.503536 +C 4.150487 2.037959 0.878006 +N 0.905984 -0.128012 -0.079712 +C -0.368058 -0.375634 -0.477059 +O -0.675691 -0.965992 -1.498994 +O -1.215948 0.141750 0.438946 +C -2.651962 0.022354 0.268960 +C -3.094150 -1.445206 0.278382 +C -3.127020 0.756069 -0.990109 +C -3.249551 0.722374 1.499186 +H 1.562678 -2.611824 -0.962372 +H 2.644432 -2.191365 0.372551 +H 3.270913 -2.266933 -1.279503 +H 1.841118 -0.299598 -1.918826 +H 3.827319 2.702687 1.683865 +H 4.971292 1.416674 1.249652 +H 4.478350 2.651838 0.033289 +H 1.026898 0.423440 0.760346 +H -2.754290 -1.980594 -0.613256 +H -4.185400 -1.532226 0.316137 +H -2.672330 -1.972746 1.141274 +H -2.787995 0.260553 -1.904806 +H -4.220341 0.808071 -1.032234 +H -2.728144 1.776292 -1.019280 +H -2.925122 1.768444 1.548186 +H -4.344352 0.699987 1.488697 +H -2.902429 0.247784 2.424490 diff --git a/structures_3d/GJEZBVHHZQAEDB-UHFFFAOYSA-N.pdb b/structures_3d/GJEZBVHHZQAEDB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4de7b8e409de928de49b7ca355eef8d32bf98af4 --- /dev/null +++ b/structures_3d/GJEZBVHHZQAEDB-UHFFFAOYSA-N.pdb @@ -0,0 +1,20 @@ +HETATM 1 C1 UNL 1 -0.650 1.124 -0.278 1.00 0.00 C +HETATM 2 C2 UNL 1 0.832 0.935 -0.184 1.00 0.00 C +HETATM 3 C3 UNL 1 1.009 -0.449 0.460 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.245 -1.240 0.056 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.306 -0.200 -0.132 1.00 0.00 C +HETATM 6 O1 UNL 1 -1.407 0.795 0.894 1.00 0.00 O +HETATM 7 H1 UNL 1 -1.014 1.870 -0.964 1.00 0.00 H +HETATM 8 H2 UNL 1 1.267 0.942 -1.189 1.00 0.00 H +HETATM 9 H3 UNL 1 1.310 1.719 0.410 1.00 0.00 H +HETATM 10 H4 UNL 1 1.033 -0.341 1.552 1.00 0.00 H +HETATM 11 H5 UNL 1 1.936 -0.942 0.154 1.00 0.00 H +HETATM 12 H6 UNL 1 -0.072 -1.763 -0.891 1.00 0.00 H +HETATM 13 H7 UNL 1 -0.520 -1.976 0.817 1.00 0.00 H +HETATM 14 H8 UNL 1 -2.175 -0.475 -0.706 1.00 0.00 H +CONECT 1 2 5 6 7 +CONECT 2 3 8 9 +CONECT 3 4 10 11 +CONECT 4 5 12 13 +CONECT 5 6 14 +END diff --git a/structures_3d/GJEZBVHHZQAEDB-UHFFFAOYSA-N.sdf b/structures_3d/GJEZBVHHZQAEDB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ab507327aabf7eef9f2663b35d7232ca73704b90 --- /dev/null +++ b/structures_3d/GJEZBVHHZQAEDB-UHFFFAOYSA-N.sdf @@ -0,0 +1,34 @@ + + RDKit 3D + + 14 15 0 0 0 0 0 0 0 0999 V2000 + -0.6504 1.1242 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8323 0.9348 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0093 -0.4491 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2448 -1.2399 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3063 -0.2002 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4071 0.7954 0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0137 1.8697 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2674 0.9419 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3103 1.7195 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0334 -0.3408 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9364 -0.9420 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0722 -1.7631 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5197 -1.9758 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1748 -0.4747 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 1 1 0 + 5 1 1 0 + 1 7 1 0 + 2 8 1 0 + 2 9 1 0 + 3 10 1 0 + 3 11 1 0 + 4 12 1 0 + 4 13 1 0 + 5 14 1 0 +M END diff --git a/structures_3d/GJEZBVHHZQAEDB-UHFFFAOYSA-N.xyz b/structures_3d/GJEZBVHHZQAEDB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c94518a09d768c7cb123178be6b311dcaab0fa6b --- /dev/null +++ b/structures_3d/GJEZBVHHZQAEDB-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C -0.650423 1.124218 -0.277582 +C 0.832263 0.934832 -0.183826 +C 1.009345 -0.449137 0.460354 +C -0.244753 -1.239896 0.055837 +C -1.306349 -0.200239 -0.131621 +O -1.407114 0.795419 0.894322 +H -1.013749 1.869728 -0.964184 +H 1.267387 0.941947 -1.189083 +H 1.310294 1.719453 0.409641 +H 1.033447 -0.340769 1.552001 +H 1.936439 -0.942025 0.154073 +H -0.072246 -1.763062 -0.890981 +H -0.519747 -1.975797 0.816871 +H -2.174793 -0.474671 -0.705821 diff --git a/structures_3d/GJKFIJKSBFYMQK-UHFFFAOYSA-N.pdb b/structures_3d/GJKFIJKSBFYMQK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c5f536f0367a3c582cb2d8c93b0cee9e74d73dd --- /dev/null +++ b/structures_3d/GJKFIJKSBFYMQK-UHFFFAOYSA-N.pdb @@ -0,0 +1,6 @@ +HETATM 1 N1 UNL 1 0.000 0.000 0.096 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -0.265 0.998 0.786 1.00 0.00 O +HETATM 3 O2 UNL 1 -0.904 -0.584 -0.525 1.00 0.00 O1- +HETATM 4 O3 UNL 1 1.169 -0.414 0.027 1.00 0.00 O1- +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/GJKFIJKSBFYMQK-UHFFFAOYSA-N.sdf b/structures_3d/GJKFIJKSBFYMQK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bc451cb751e59c2ac508b49fc1b8fba7057f6865 --- /dev/null +++ b/structures_3d/GJKFIJKSBFYMQK-UHFFFAOYSA-N.sdf @@ -0,0 +1,13 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2653 0.9981 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9037 -0.5837 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1689 -0.4145 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 3 1 1 3 -1 4 -1 +M END diff --git a/structures_3d/GJKFIJKSBFYMQK-UHFFFAOYSA-N.xyz b/structures_3d/GJKFIJKSBFYMQK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..763a27c1a3234ea5fd0db2a7ee5bbf3db18d7a5e --- /dev/null +++ b/structures_3d/GJKFIJKSBFYMQK-UHFFFAOYSA-N.xyz @@ -0,0 +1,6 @@ +4 + +N 0.000000 0.000000 0.096019 +O -0.265293 0.998148 0.786191 +O -0.903657 -0.583656 -0.525083 +O 1.168950 -0.414492 0.026948 diff --git a/structures_3d/GJMPSRSMBJLKKB-UHFFFAOYSA-M.pdb b/structures_3d/GJMPSRSMBJLKKB-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..33a7f2786d32b35c361e14af1fbd6f226502850c --- /dev/null +++ b/structures_3d/GJMPSRSMBJLKKB-UHFFFAOYSA-M.pdb @@ -0,0 +1,31 @@ +HETATM 1 O1 UNL 1 2.955 1.645 1.118 1.00 0.00 O1- +HETATM 2 C1 UNL 1 2.790 0.406 1.323 1.00 0.00 C +HETATM 3 O2 UNL 1 3.030 -0.272 2.365 1.00 0.00 O +HETATM 4 C2 UNL 1 2.292 -0.395 0.120 1.00 0.00 C +HETATM 5 C3 UNL 1 0.786 -0.471 0.067 1.00 0.00 C +HETATM 6 C4 UNL 1 0.108 -1.554 0.635 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.284 -1.626 0.575 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.012 -0.608 -0.042 1.00 0.00 C +HETATM 9 C7 UNL 1 -1.354 0.501 -0.586 1.00 0.00 C +HETATM 10 C8 UNL 1 0.045 0.556 -0.535 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.126 1.598 -1.254 1.00 0.00 C +HETATM 12 H1 UNL 1 2.672 0.055 -0.806 1.00 0.00 H +HETATM 13 H2 UNL 1 2.717 -1.406 0.151 1.00 0.00 H +HETATM 14 H3 UNL 1 0.671 -2.337 1.139 1.00 0.00 H +HETATM 15 H4 UNL 1 -1.798 -2.472 1.021 1.00 0.00 H +HETATM 16 H5 UNL 1 -3.095 -0.677 -0.079 1.00 0.00 H +HETATM 17 H6 UNL 1 0.576 1.414 -0.945 1.00 0.00 H +HETATM 18 H7 UNL 1 -2.214 1.394 -2.326 1.00 0.00 H +HETATM 19 H8 UNL 1 -1.630 2.564 -1.117 1.00 0.00 H +HETATM 20 H9 UNL 1 -3.131 1.686 -0.828 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 12 13 +CONECT 5 6 6 10 +CONECT 6 7 14 +CONECT 7 8 8 15 +CONECT 8 9 16 +CONECT 9 10 10 11 +CONECT 10 17 +CONECT 11 18 19 20 +END diff --git a/structures_3d/GJMPSRSMBJLKKB-UHFFFAOYSA-M.sdf b/structures_3d/GJMPSRSMBJLKKB-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3c2d1e058ed69f3a6e77091694adb906c8cffa7e --- /dev/null +++ b/structures_3d/GJMPSRSMBJLKKB-UHFFFAOYSA-M.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.9551 1.6447 1.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7902 0.4058 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0300 -0.2724 2.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2922 -0.3951 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7865 -0.4705 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1078 -1.5542 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2839 -1.6262 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0120 -0.6081 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3542 0.5010 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0454 0.5562 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1261 1.5976 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6724 0.0550 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7174 -1.4064 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6712 -2.3365 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7976 -2.4721 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0953 -0.6765 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5764 1.4143 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2144 1.3936 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6302 2.5642 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1310 1.6856 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 10 5 1 0 + 4 12 1 0 + 4 13 1 0 + 6 14 1 0 + 7 15 1 0 + 8 16 1 0 + 10 17 1 0 + 11 18 1 0 + 11 19 1 0 + 11 20 1 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/GJMPSRSMBJLKKB-UHFFFAOYSA-M.xyz b/structures_3d/GJMPSRSMBJLKKB-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dab26efa9cdad5e9eaff4ae4e91fc6bbeed7eb8d --- /dev/null +++ b/structures_3d/GJMPSRSMBJLKKB-UHFFFAOYSA-M.xyz @@ -0,0 +1,22 @@ +20 + +O 2.955108 1.644653 1.118454 +C 2.790201 0.405829 1.322727 +O 3.029974 -0.272444 2.364586 +C 2.292238 -0.395098 0.120193 +C 0.786465 -0.470547 0.066985 +C 0.107772 -1.554199 0.635150 +C -1.283941 -1.626156 0.575453 +C -2.011979 -0.608074 -0.041555 +C -1.354172 0.501039 -0.585620 +C 0.045399 0.556157 -0.534563 +C -2.126067 1.597614 -1.254161 +H 2.672433 0.055002 -0.805767 +H 2.717436 -1.406364 0.151158 +H 0.671158 -2.336512 1.139016 +H -1.797584 -2.472146 1.021313 +H -3.095309 -0.676543 -0.078552 +H 0.576420 1.414323 -0.944593 +H -2.214375 1.393582 -2.325659 +H -1.630153 2.564250 -1.116507 +H -3.131023 1.685631 -0.828060 diff --git a/structures_3d/GJPJOGPIVSQUCN-UHFFFAOYSA-J.pdb b/structures_3d/GJPJOGPIVSQUCN-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c6c7746654da5f6edbe794e5f0b9b46acb42e347 --- /dev/null +++ b/structures_3d/GJPJOGPIVSQUCN-UHFFFAOYSA-J.pdb @@ -0,0 +1,185 @@ +HETATM 1 C1 UNL 1 -0.265 -5.066 4.240 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.176 -3.750 3.499 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.231 -3.972 1.983 1.00 0.00 C +HETATM 4 O1 UNL 1 -0.150 -2.716 1.311 1.00 0.00 O +HETATM 5 C4 UNL 1 -0.189 -2.780 -0.069 1.00 0.00 C +HETATM 6 C5 UNL 1 0.977 -2.893 -0.792 1.00 0.00 C +HETATM 7 C6 UNL 1 2.335 -2.848 -0.122 1.00 0.00 C +HETATM 8 C7 UNL 1 2.882 -1.483 -0.413 1.00 0.00 C +HETATM 9 C8 UNL 1 3.663 -1.394 -1.553 1.00 0.00 C +HETATM 10 C9 UNL 1 4.161 -0.189 -1.995 1.00 0.00 C +HETATM 11 P1 UNL 1 5.167 -0.059 -3.462 1.00 0.00 P +HETATM 12 O2 UNL 1 6.677 0.622 -3.121 1.00 0.00 O +HETATM 13 C10 UNL 1 7.104 0.093 -1.893 1.00 0.00 C +HETATM 14 O3 UNL 1 4.365 0.753 -4.703 1.00 0.00 O +HETATM 15 LI1 UNL 1 5.639 1.355 -5.913 1.00 0.00 LI +HETATM 16 O4 UNL 1 5.455 -1.472 -3.967 1.00 0.00 O +HETATM 17 C11 UNL 1 3.851 0.926 -1.266 1.00 0.00 C +HETATM 18 C12 UNL 1 3.074 0.838 -0.134 1.00 0.00 C +HETATM 19 C13 UNL 1 2.689 2.173 0.483 1.00 0.00 C +HETATM 20 C14 UNL 1 1.328 2.528 -0.046 1.00 0.00 C +HETATM 21 C15 UNL 1 0.171 2.412 0.707 1.00 0.00 C +HETATM 22 O5 UNL 1 0.134 2.085 2.033 1.00 0.00 O +HETATM 23 C16 UNL 1 0.110 2.955 3.116 1.00 0.00 C +HETATM 24 C17 UNL 1 1.235 3.913 3.276 1.00 0.00 C +HETATM 25 C18 UNL 1 0.963 4.763 4.535 1.00 0.00 C +HETATM 26 C19 UNL 1 -1.009 2.660 0.038 1.00 0.00 C +HETATM 27 C20 UNL 1 -2.369 2.480 0.653 1.00 0.00 C +HETATM 28 C21 UNL 1 -2.981 1.245 0.044 1.00 0.00 C +HETATM 29 C22 UNL 1 -2.598 -0.032 0.459 1.00 0.00 C +HETATM 30 O6 UNL 1 -1.766 -0.265 1.527 1.00 0.00 O +HETATM 31 C23 UNL 1 -2.083 -0.520 2.848 1.00 0.00 C +HETATM 32 C24 UNL 1 -2.857 0.494 3.613 1.00 0.00 C +HETATM 33 C25 UNL 1 -3.126 0.018 5.049 1.00 0.00 C +HETATM 34 C26 UNL 1 -3.104 -1.102 -0.253 1.00 0.00 C +HETATM 35 C27 UNL 1 -2.706 -2.522 -0.008 1.00 0.00 C +HETATM 36 C28 UNL 1 -1.396 -2.739 -0.724 1.00 0.00 C +HETATM 37 C29 UNL 1 -1.453 -2.820 -2.108 1.00 0.00 C +HETATM 38 C30 UNL 1 -0.297 -2.940 -2.861 1.00 0.00 C +HETATM 39 P2 UNL 1 -0.370 -3.059 -4.652 1.00 0.00 P +HETATM 40 O7 UNL 1 -0.285 -4.711 -5.035 1.00 0.00 O +HETATM 41 C31 UNL 1 -0.618 -5.501 -3.952 1.00 0.00 C +HETATM 42 O8 UNL 1 0.844 -2.198 -5.409 1.00 0.00 O +HETATM 43 LI2 UNL 1 1.684 -3.350 -6.632 1.00 0.00 LI +HETATM 44 O9 UNL 1 -1.747 -2.571 -5.086 1.00 0.00 O +HETATM 45 C32 UNL 1 0.914 -2.974 -2.184 1.00 0.00 C +HETATM 46 C33 UNL 1 -3.972 -0.919 -1.339 1.00 0.00 C +HETATM 47 C34 UNL 1 -4.351 0.341 -1.740 1.00 0.00 C +HETATM 48 P3 UNL 1 -5.451 0.604 -3.111 1.00 0.00 P +HETATM 49 O10 UNL 1 -6.978 0.035 -2.663 1.00 0.00 O +HETATM 50 C35 UNL 1 -7.711 1.005 -2.010 1.00 0.00 C +HETATM 51 O11 UNL 1 -4.896 -0.327 -4.408 1.00 0.00 O +HETATM 52 LI3 UNL 1 -5.811 -1.917 -4.597 1.00 0.00 LI +HETATM 53 O12 UNL 1 -5.477 2.053 -3.537 1.00 0.00 O +HETATM 54 C36 UNL 1 -3.836 1.403 -1.027 1.00 0.00 C +HETATM 55 C37 UNL 1 -1.040 3.016 -1.312 1.00 0.00 C +HETATM 56 C38 UNL 1 0.118 3.134 -2.048 1.00 0.00 C +HETATM 57 P4 UNL 1 0.108 3.591 -3.769 1.00 0.00 P +HETATM 58 O13 UNL 1 0.707 5.154 -3.983 1.00 0.00 O +HETATM 59 C39 UNL 1 0.630 5.922 -2.822 1.00 0.00 C +HETATM 60 O14 UNL 1 -1.503 3.536 -4.330 1.00 0.00 O +HETATM 61 LI4 UNL 1 -2.127 5.248 -4.734 1.00 0.00 LI +HETATM 62 O15 UNL 1 0.887 2.614 -4.628 1.00 0.00 O +HETATM 63 C40 UNL 1 1.300 2.883 -1.387 1.00 0.00 C +HETATM 64 C41 UNL 1 2.561 -0.355 0.348 1.00 0.00 C +HETATM 65 O16 UNL 1 1.797 -0.476 1.478 1.00 0.00 O +HETATM 66 C42 UNL 1 2.194 -0.770 2.783 1.00 0.00 C +HETATM 67 C43 UNL 1 3.150 0.149 3.461 1.00 0.00 C +HETATM 68 C44 UNL 1 3.501 -0.353 4.868 1.00 0.00 C +HETATM 69 H1 UNL 1 -1.157 -5.620 3.898 1.00 0.00 H +HETATM 70 H2 UNL 1 0.627 -5.649 4.009 1.00 0.00 H +HETATM 71 H3 UNL 1 -0.387 -4.811 5.319 1.00 0.00 H +HETATM 72 H4 UNL 1 -1.018 -3.099 3.781 1.00 0.00 H +HETATM 73 H5 UNL 1 0.746 -3.203 3.768 1.00 0.00 H +HETATM 74 H6 UNL 1 0.618 -4.632 1.712 1.00 0.00 H +HETATM 75 H7 UNL 1 -1.143 -4.521 1.704 1.00 0.00 H +HETATM 76 H8 UNL 1 2.180 -2.992 0.938 1.00 0.00 H +HETATM 77 H9 UNL 1 3.000 -3.617 -0.523 1.00 0.00 H +HETATM 78 H10 UNL 1 3.930 -2.264 -2.156 1.00 0.00 H +HETATM 79 H11 UNL 1 7.994 -0.555 -2.034 1.00 0.00 H +HETATM 80 H12 UNL 1 6.321 -0.518 -1.425 1.00 0.00 H +HETATM 81 H13 UNL 1 7.312 0.944 -1.201 1.00 0.00 H +HETATM 82 H14 UNL 1 4.256 1.870 -1.627 1.00 0.00 H +HETATM 83 H15 UNL 1 2.614 2.136 1.560 1.00 0.00 H +HETATM 84 H16 UNL 1 3.464 2.897 0.194 1.00 0.00 H +HETATM 85 H17 UNL 1 -0.846 3.556 3.196 1.00 0.00 H +HETATM 86 H18 UNL 1 0.084 2.345 4.069 1.00 0.00 H +HETATM 87 H19 UNL 1 2.219 3.465 3.457 1.00 0.00 H +HETATM 88 H20 UNL 1 1.198 4.631 2.433 1.00 0.00 H +HETATM 89 H21 UNL 1 -0.022 5.247 4.450 1.00 0.00 H +HETATM 90 H22 UNL 1 0.966 4.064 5.387 1.00 0.00 H +HETATM 91 H23 UNL 1 1.776 5.511 4.651 1.00 0.00 H +HETATM 92 H24 UNL 1 -2.979 3.334 0.296 1.00 0.00 H +HETATM 93 H25 UNL 1 -2.351 2.514 1.718 1.00 0.00 H +HETATM 94 H26 UNL 1 -2.638 -1.497 3.021 1.00 0.00 H +HETATM 95 H27 UNL 1 -1.108 -0.723 3.398 1.00 0.00 H +HETATM 96 H28 UNL 1 -3.770 0.831 3.102 1.00 0.00 H +HETATM 97 H29 UNL 1 -2.222 1.410 3.768 1.00 0.00 H +HETATM 98 H30 UNL 1 -2.269 0.264 5.707 1.00 0.00 H +HETATM 99 H31 UNL 1 -4.035 0.457 5.467 1.00 0.00 H +HETATM 100 H32 UNL 1 -3.196 -1.091 5.029 1.00 0.00 H +HETATM 101 H33 UNL 1 -2.629 -2.699 1.066 1.00 0.00 H +HETATM 102 H34 UNL 1 -3.450 -3.224 -0.423 1.00 0.00 H +HETATM 103 H35 UNL 1 -2.379 -2.797 -2.667 1.00 0.00 H +HETATM 104 H36 UNL 1 -1.508 -5.063 -3.428 1.00 0.00 H +HETATM 105 H37 UNL 1 0.238 -5.589 -3.263 1.00 0.00 H +HETATM 106 H38 UNL 1 -0.930 -6.526 -4.306 1.00 0.00 H +HETATM 107 H39 UNL 1 1.792 -3.070 -2.804 1.00 0.00 H +HETATM 108 H40 UNL 1 -4.376 -1.747 -1.897 1.00 0.00 H +HETATM 109 H41 UNL 1 -7.762 1.902 -2.657 1.00 0.00 H +HETATM 110 H42 UNL 1 -8.742 0.628 -1.875 1.00 0.00 H +HETATM 111 H43 UNL 1 -7.322 1.263 -1.005 1.00 0.00 H +HETATM 112 H44 UNL 1 -4.154 2.392 -1.362 1.00 0.00 H +HETATM 113 H45 UNL 1 -1.965 3.214 -1.835 1.00 0.00 H +HETATM 114 H46 UNL 1 1.648 6.209 -2.497 1.00 0.00 H +HETATM 115 H47 UNL 1 0.153 5.369 -1.986 1.00 0.00 H +HETATM 116 H48 UNL 1 0.055 6.860 -2.973 1.00 0.00 H +HETATM 117 H49 UNL 1 2.203 2.983 -1.987 1.00 0.00 H +HETATM 118 H50 UNL 1 2.610 -1.824 2.811 1.00 0.00 H +HETATM 119 H51 UNL 1 1.243 -0.876 3.408 1.00 0.00 H +HETATM 120 H52 UNL 1 4.086 0.242 2.898 1.00 0.00 H +HETATM 121 H53 UNL 1 2.697 1.147 3.649 1.00 0.00 H +HETATM 122 H54 UNL 1 2.778 0.013 5.597 1.00 0.00 H +HETATM 123 H55 UNL 1 3.593 -1.472 4.829 1.00 0.00 H +HETATM 124 H56 UNL 1 4.511 0.025 5.095 1.00 0.00 H +CONECT 1 2 69 70 71 +CONECT 2 3 72 73 +CONECT 3 4 74 75 +CONECT 4 5 +CONECT 5 6 6 36 +CONECT 6 7 45 +CONECT 7 8 76 77 +CONECT 8 9 9 64 +CONECT 9 10 78 +CONECT 10 11 17 17 +CONECT 11 12 14 16 16 +CONECT 12 13 +CONECT 13 79 80 81 +CONECT 14 15 +CONECT 17 18 82 +CONECT 18 19 64 64 +CONECT 19 20 83 84 +CONECT 20 21 21 63 +CONECT 21 22 26 +CONECT 22 23 +CONECT 23 24 85 86 +CONECT 24 25 87 88 +CONECT 25 89 90 91 +CONECT 26 27 55 55 +CONECT 27 28 92 93 +CONECT 28 29 29 54 +CONECT 29 30 34 +CONECT 30 31 +CONECT 31 32 94 95 +CONECT 32 33 96 97 +CONECT 33 98 99 100 +CONECT 34 35 46 46 +CONECT 35 36 101 102 +CONECT 36 37 37 +CONECT 37 38 103 +CONECT 38 39 45 45 +CONECT 39 40 42 44 44 +CONECT 40 41 +CONECT 41 104 105 106 +CONECT 42 43 +CONECT 45 107 +CONECT 46 47 108 +CONECT 47 48 54 54 +CONECT 48 49 51 53 53 +CONECT 49 50 +CONECT 50 109 110 111 +CONECT 51 52 +CONECT 54 112 +CONECT 55 56 113 +CONECT 56 57 63 63 +CONECT 57 58 60 62 62 +CONECT 58 59 +CONECT 59 114 115 116 +CONECT 60 61 +CONECT 63 117 +CONECT 64 65 +CONECT 65 66 +CONECT 66 67 118 119 +CONECT 67 68 120 121 +CONECT 68 122 123 124 +END diff --git a/structures_3d/GJPJOGPIVSQUCN-UHFFFAOYSA-J.sdf b/structures_3d/GJPJOGPIVSQUCN-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bbaf527d0ed130386949360be021363bae6dc849 --- /dev/null +++ b/structures_3d/GJPJOGPIVSQUCN-UHFFFAOYSA-J.sdf @@ -0,0 +1,257 @@ + + RDKit 3D + +124128 0 0 0 0 0 0 0 0999 V2000 + -0.2647 -5.0664 4.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1763 -3.7504 3.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2306 -3.9724 1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1496 -2.7155 1.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1893 -2.7798 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9769 -2.8933 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3350 -2.8484 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8819 -1.4833 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6635 -1.3937 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1605 -0.1887 -1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1667 -0.0586 -3.4617 P 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6771 0.6220 -3.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1043 0.0929 -1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3652 0.7535 -4.7033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6389 1.3551 -5.9133 Li 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4548 -1.4717 -3.9669 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8511 0.9263 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0740 0.8384 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6888 2.1728 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3282 2.5284 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1710 2.4118 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1340 2.0850 2.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1096 2.9548 3.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2350 3.9135 3.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9633 4.7635 4.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0089 2.6597 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3692 2.4802 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9806 1.2447 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5980 -0.0323 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7662 -0.2646 1.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0829 -0.5204 2.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8572 0.4936 3.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1261 0.0179 5.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1043 -1.1024 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7059 -2.5216 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3959 -2.7394 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4535 -2.8201 -2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2971 -2.9403 -2.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3702 -3.0590 -4.6518 P 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2853 -4.7107 -5.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6176 -5.5015 -3.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8439 -2.1983 -5.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6840 -3.3503 -6.6315 Li 0 0 0 0 0 1 0 0 0 0 0 0 + -1.7473 -2.5712 -5.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9139 -2.9743 -2.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9722 -0.9188 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3510 0.3412 -1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4512 0.6038 -3.1106 P 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9784 0.0353 -2.6635 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7107 1.0049 -2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8956 -0.3269 -4.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8107 -1.9166 -4.5972 Li 0 0 0 0 0 1 0 0 0 0 0 0 + -5.4770 2.0529 -3.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8364 1.4035 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0396 3.0156 -1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1176 3.1339 -2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1076 3.5906 -3.7691 P 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7072 5.1544 -3.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6303 5.9216 -2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5025 3.5361 -4.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1266 5.2479 -4.7335 Li 0 0 0 0 0 1 0 0 0 0 0 0 + 0.8867 2.6141 -4.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3002 2.8825 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5605 -0.3554 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7972 -0.4759 1.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1943 -0.7696 2.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1500 0.1488 3.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5006 -0.3526 4.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1570 -5.6204 3.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6268 -5.6489 4.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3872 -4.8114 5.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0175 -3.0994 3.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7460 -3.2030 3.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6180 -4.6319 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1432 -4.5206 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1803 -2.9918 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9998 -3.6174 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9303 -2.2639 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9938 -0.5546 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3214 -0.5181 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3118 0.9443 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2562 1.8701 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6144 2.1360 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4637 2.8974 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8460 3.5564 3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0837 2.3451 4.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2186 3.4655 3.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1980 4.6314 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0219 5.2466 4.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9662 4.0643 5.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7764 5.5106 4.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9794 3.3341 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3512 2.5136 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6381 -1.4973 3.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1079 -0.7229 3.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7703 0.8311 3.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2223 1.4096 3.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2689 0.2636 5.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0348 0.4571 5.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1955 -1.0906 5.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6291 -2.6990 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4501 -3.2239 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3785 -2.7974 -2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5077 -5.0632 -3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2379 -5.5891 -3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9300 -6.5261 -4.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7924 -3.0695 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3761 -1.7475 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7617 1.9016 -2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7417 0.6281 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3217 1.2626 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1538 2.3916 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9653 3.2139 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6483 6.2086 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1532 5.3693 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0554 6.8603 -2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2034 2.9833 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6095 -1.8242 2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2425 -0.8760 3.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0858 0.2421 2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6967 1.1465 3.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7780 0.0135 5.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5925 -1.4722 4.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5109 0.0252 5.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 11 14 1 0 + 14 15 1 0 + 11 16 2 0 + 10 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 21 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 29 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 39 42 1 0 + 42 43 1 0 + 39 44 2 0 + 38 45 2 0 + 34 46 2 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 48 51 1 0 + 51 52 1 0 + 48 53 2 0 + 47 54 2 0 + 26 55 2 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 57 60 1 0 + 60 61 1 0 + 57 62 2 0 + 56 63 2 0 + 18 64 2 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 36 5 1 0 + 45 6 1 0 + 64 8 1 0 + 63 20 1 0 + 54 28 1 0 + 1 69 1 0 + 1 70 1 0 + 1 71 1 0 + 2 72 1 0 + 2 73 1 0 + 3 74 1 0 + 3 75 1 0 + 7 76 1 0 + 7 77 1 0 + 9 78 1 0 + 13 79 1 0 + 13 80 1 0 + 13 81 1 0 + 17 82 1 0 + 19 83 1 0 + 19 84 1 0 + 23 85 1 0 + 23 86 1 0 + 24 87 1 0 + 24 88 1 0 + 25 89 1 0 + 25 90 1 0 + 25 91 1 0 + 27 92 1 0 + 27 93 1 0 + 31 94 1 0 + 31 95 1 0 + 32 96 1 0 + 32 97 1 0 + 33 98 1 0 + 33 99 1 0 + 33100 1 0 + 35101 1 0 + 35102 1 0 + 37103 1 0 + 41104 1 0 + 41105 1 0 + 41106 1 0 + 45107 1 0 + 46108 1 0 + 50109 1 0 + 50110 1 0 + 50111 1 0 + 54112 1 0 + 55113 1 0 + 59114 1 0 + 59115 1 0 + 59116 1 0 + 63117 1 0 + 66118 1 0 + 66119 1 0 + 67120 1 0 + 67121 1 0 + 68122 1 0 + 68123 1 0 + 68124 1 0 +M END diff --git a/structures_3d/GJPJOGPIVSQUCN-UHFFFAOYSA-J.xyz b/structures_3d/GJPJOGPIVSQUCN-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..703eeeae2638568544bd3d2449cb1667473ec20f --- /dev/null +++ b/structures_3d/GJPJOGPIVSQUCN-UHFFFAOYSA-J.xyz @@ -0,0 +1,126 @@ +124 + +C -0.264702 -5.066415 4.239791 +C -0.176271 -3.750386 3.498630 +C -0.230616 -3.972398 1.982711 +O -0.149641 -2.715504 1.310929 +C -0.189342 -2.779836 -0.069472 +C 0.976880 -2.893295 -0.792394 +C 2.334995 -2.848374 -0.122495 +C 2.881861 -1.483291 -0.413478 +C 3.663494 -1.393707 -1.552797 +C 4.160525 -0.188745 -1.995311 +P 5.166704 -0.058582 -3.461679 +O 6.677121 0.622035 -3.120917 +C 7.104265 0.092944 -1.893281 +O 4.365189 0.753496 -4.703309 +Li 5.638852 1.355104 -5.913273 +O 5.454826 -1.471660 -3.966915 +C 3.851141 0.926343 -1.265685 +C 3.073997 0.838371 -0.133709 +C 2.688792 2.172750 0.482636 +C 1.328189 2.528434 -0.045702 +C 0.170956 2.411793 0.706796 +O 0.134017 2.084974 2.032570 +C 0.109619 2.954816 3.115921 +C 1.234968 3.913491 3.275670 +C 0.963278 4.763458 4.535397 +C -1.008913 2.659664 0.037678 +C -2.369242 2.480167 0.652683 +C -2.980585 1.244692 0.043935 +C -2.598014 -0.032310 0.458988 +O -1.766206 -0.264566 1.526715 +C -2.082860 -0.520356 2.847561 +C -2.857221 0.493628 3.613043 +C -3.126123 0.017913 5.048925 +C -3.104290 -1.102370 -0.253282 +C -2.705889 -2.521599 -0.008083 +C -1.395882 -2.739408 -0.724086 +C -1.453484 -2.820133 -2.107945 +C -0.297135 -2.940294 -2.860724 +P -0.370247 -3.058959 -4.651764 +O -0.285330 -4.710682 -5.034943 +C -0.617575 -5.501463 -3.952350 +O 0.843948 -2.198334 -5.409282 +Li 1.683995 -3.350336 -6.631548 +O -1.747300 -2.571248 -5.086439 +C 0.913940 -2.974283 -2.184174 +C -3.972203 -0.918766 -1.339345 +C -4.350989 0.341204 -1.740174 +P -5.451176 0.603836 -3.110597 +O -6.978403 0.035300 -2.663496 +C -7.710668 1.004866 -2.010233 +O -4.895590 -0.326863 -4.407607 +Li -5.810671 -1.916648 -4.597164 +O -5.477048 2.052858 -3.537241 +C -3.836439 1.403465 -1.027186 +C -1.039552 3.015569 -1.312344 +C 0.117635 3.133929 -2.047874 +P 0.107616 3.590574 -3.769135 +O 0.707191 5.154388 -3.982797 +C 0.630293 5.921558 -2.822383 +O -1.502530 3.536121 -4.330118 +Li -2.126593 5.247855 -4.733548 +O 0.886711 2.614070 -4.628052 +C 1.300159 2.882532 -1.387214 +C 2.560529 -0.355385 0.348136 +O 1.797168 -0.475883 1.478263 +C 2.194345 -0.769573 2.782597 +C 3.149972 0.148822 3.461111 +C 3.500631 -0.352577 4.868447 +H -1.156964 -5.620363 3.898425 +H 0.626787 -5.648947 4.009152 +H -0.387189 -4.811364 5.319469 +H -1.017544 -3.099390 3.780516 +H 0.745991 -3.202953 3.768498 +H 0.617967 -4.631899 1.711697 +H -1.143205 -4.520611 1.703755 +H 2.180330 -2.991771 0.937763 +H 2.999765 -3.617382 -0.523084 +H 3.930343 -2.263882 -2.155989 +H 7.993834 -0.554630 -2.033768 +H 6.321414 -0.518119 -1.425411 +H 7.311752 0.944296 -1.201413 +H 4.256157 1.870071 -1.626533 +H 2.614442 2.136023 1.559972 +H 3.463730 2.897368 0.193504 +H -0.846030 3.556422 3.195612 +H 0.083682 2.345089 4.069479 +H 2.218595 3.465474 3.456839 +H 1.197982 4.631379 2.433272 +H -0.021874 5.246574 4.449908 +H 0.966223 4.064309 5.386909 +H 1.776427 5.510583 4.651484 +H -2.979406 3.334101 0.295917 +H -2.351235 2.513596 1.718153 +H -2.638085 -1.497311 3.020538 +H -1.107920 -0.722949 3.398358 +H -3.770279 0.831130 3.101766 +H -2.222272 1.409629 3.768093 +H -2.268882 0.263597 5.707274 +H -4.034848 0.457057 5.466794 +H -3.195527 -1.090606 5.028591 +H -2.629115 -2.698966 1.065562 +H -3.450064 -3.223917 -0.423082 +H -2.378507 -2.797380 -2.666948 +H -1.507738 -5.063212 -3.427904 +H 0.237859 -5.589085 -3.262669 +H -0.930004 -6.526054 -4.306224 +H 1.792371 -3.069536 -2.804497 +H -4.376150 -1.747489 -1.897418 +H -7.761728 1.901590 -2.656518 +H -8.741675 0.628149 -1.874756 +H -7.321731 1.262611 -1.005397 +H -4.153767 2.391648 -1.361637 +H -1.965260 3.213892 -1.835175 +H 1.648320 6.208592 -2.496970 +H 0.153158 5.369336 -1.985563 +H 0.055370 6.860320 -2.972854 +H 2.203427 2.983252 -1.987031 +H 2.609506 -1.824188 2.810784 +H 1.242513 -0.876004 3.408191 +H 4.085834 0.242113 2.897576 +H 2.696737 1.146520 3.649230 +H 2.778000 0.013475 5.596572 +H 3.592535 -1.472162 4.828962 +H 4.510875 0.025185 5.094639 diff --git a/structures_3d/GJVFLDWWRXIOCQ-GUEPXOIFSA-N.pdb b/structures_3d/GJVFLDWWRXIOCQ-GUEPXOIFSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..16d00727c27232ff238c06ce96a47d75681a5c52 --- /dev/null +++ b/structures_3d/GJVFLDWWRXIOCQ-GUEPXOIFSA-N.pdb @@ -0,0 +1,233 @@ +HETATM 1 C1 UNL 1 -7.107 0.265 -0.527 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.653 0.246 0.011 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.679 1.152 -0.795 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.612 0.287 -1.497 1.00 0.00 C +HETATM 5 C5 UNL 1 -4.289 -0.923 -2.140 1.00 0.00 C +HETATM 6 C6 UNL 1 -4.926 -1.807 -1.045 1.00 0.00 C +HETATM 7 O1 UNL 1 -5.161 -1.093 0.163 1.00 0.00 O +HETATM 8 O2 UNL 1 -4.011 -2.885 -0.786 1.00 0.00 O +HETATM 9 C7 UNL 1 -4.424 -3.751 0.290 1.00 0.00 C +HETATM 10 C8 UNL 1 -3.414 -3.549 1.440 1.00 0.00 C +HETATM 11 O3 UNL 1 -2.094 -4.006 1.052 1.00 0.00 O +HETATM 12 C9 UNL 1 -2.046 -5.377 0.644 1.00 0.00 C +HETATM 13 C10 UNL 1 -2.999 -5.678 -0.553 1.00 0.00 C +HETATM 14 C11 UNL 1 -4.420 -5.208 -0.214 1.00 0.00 C +HETATM 15 O4 UNL 1 -5.010 -6.062 0.769 1.00 0.00 O +HETATM 16 O5 UNL 1 -2.615 -5.040 -1.781 1.00 0.00 O +HETATM 17 O6 UNL 1 -0.690 -5.799 0.495 1.00 0.00 O +HETATM 18 C12 UNL 1 0.044 -5.432 -0.677 1.00 0.00 C +HETATM 19 C13 UNL 1 1.392 -6.197 -0.627 1.00 0.00 C +HETATM 20 O7 UNL 1 2.269 -5.837 -1.706 1.00 0.00 O +HETATM 21 C14 UNL 1 2.572 -4.436 -1.737 1.00 0.00 C +HETATM 22 C15 UNL 1 1.275 -3.637 -1.952 1.00 0.00 C +HETATM 23 C16 UNL 1 0.318 -3.916 -0.787 1.00 0.00 C +HETATM 24 O8 UNL 1 -0.884 -3.145 -1.019 1.00 0.00 O +HETATM 25 O9 UNL 1 1.528 -2.220 -2.025 1.00 0.00 O +HETATM 26 O10 UNL 1 3.131 -4.011 -0.499 1.00 0.00 O +HETATM 27 C17 UNL 1 4.527 -3.657 -0.421 1.00 0.00 C +HETATM 28 C18 UNL 1 4.607 -2.870 0.923 1.00 0.00 C +HETATM 29 O11 UNL 1 5.812 -2.124 1.143 1.00 0.00 O +HETATM 30 C19 UNL 1 6.146 -1.269 0.061 1.00 0.00 C +HETATM 31 C20 UNL 1 6.384 -2.109 -1.194 1.00 0.00 C +HETATM 32 C21 UNL 1 5.088 -2.821 -1.599 1.00 0.00 C +HETATM 33 O12 UNL 1 5.353 -3.673 -2.729 1.00 0.00 O +HETATM 34 O13 UNL 1 6.872 -1.346 -2.306 1.00 0.00 O +HETATM 35 O14 UNL 1 5.105 -0.318 -0.165 1.00 0.00 O +HETATM 36 C22 UNL 1 5.250 0.867 0.637 1.00 0.00 C +HETATM 37 C23 UNL 1 3.866 1.269 1.200 1.00 0.00 C +HETATM 38 O15 UNL 1 3.388 2.517 0.681 1.00 0.00 O +HETATM 39 C24 UNL 1 4.262 3.633 0.782 1.00 0.00 C +HETATM 40 C25 UNL 1 5.733 3.307 0.434 1.00 0.00 C +HETATM 41 C26 UNL 1 5.828 1.958 -0.270 1.00 0.00 C +HETATM 42 O16 UNL 1 7.203 1.657 -0.577 1.00 0.00 O +HETATM 43 O17 UNL 1 6.349 4.314 -0.382 1.00 0.00 O +HETATM 44 O18 UNL 1 3.748 4.580 -0.169 1.00 0.00 O +HETATM 45 C27 UNL 1 3.484 5.904 0.333 1.00 0.00 C +HETATM 46 C28 UNL 1 2.354 5.918 1.394 1.00 0.00 C +HETATM 47 O19 UNL 1 1.072 5.622 0.819 1.00 0.00 O +HETATM 48 C29 UNL 1 0.675 6.474 -0.251 1.00 0.00 C +HETATM 49 C30 UNL 1 1.686 6.387 -1.416 1.00 0.00 C +HETATM 50 C31 UNL 1 3.104 6.736 -0.913 1.00 0.00 C +HETATM 51 O20 UNL 1 3.231 8.129 -0.617 1.00 0.00 O +HETATM 52 O21 UNL 1 1.689 5.077 -2.005 1.00 0.00 O +HETATM 53 O22 UNL 1 -0.679 6.257 -0.681 1.00 0.00 O +HETATM 54 C32 UNL 1 -1.227 4.924 -0.612 1.00 0.00 C +HETATM 55 C33 UNL 1 -2.583 4.933 -1.377 1.00 0.00 C +HETATM 56 O23 UNL 1 -3.331 3.707 -1.314 1.00 0.00 O +HETATM 57 C34 UNL 1 -3.045 2.878 -0.193 1.00 0.00 C +HETATM 58 O24 UNL 1 -4.170 2.080 0.175 1.00 0.00 O +HETATM 59 C35 UNL 1 -2.751 3.718 1.063 1.00 0.00 C +HETATM 60 C36 UNL 1 -1.449 4.473 0.856 1.00 0.00 C +HETATM 61 O25 UNL 1 -0.384 3.573 1.248 1.00 0.00 O +HETATM 62 O26 UNL 1 -3.830 4.636 1.325 1.00 0.00 O +HETATM 63 C37 UNL 1 -2.387 5.279 -2.866 1.00 0.00 C +HETATM 64 O27 UNL 1 -1.974 6.625 -3.071 1.00 0.00 O +HETATM 65 C38 UNL 1 2.325 7.150 2.328 1.00 0.00 C +HETATM 66 O28 UNL 1 2.100 8.395 1.694 1.00 0.00 O +HETATM 67 C39 UNL 1 3.835 1.268 2.736 1.00 0.00 C +HETATM 68 O29 UNL 1 4.845 2.125 3.268 1.00 0.00 O +HETATM 69 C40 UNL 1 4.412 -3.802 2.135 1.00 0.00 C +HETATM 70 O30 UNL 1 5.464 -4.758 2.232 1.00 0.00 O +HETATM 71 C41 UNL 1 1.180 -7.718 -0.725 1.00 0.00 C +HETATM 72 O31 UNL 1 0.607 -8.071 -1.983 1.00 0.00 O +HETATM 73 C42 UNL 1 -3.889 -4.132 2.790 1.00 0.00 C +HETATM 74 O32 UNL 1 -3.051 -3.646 3.841 1.00 0.00 O +HETATM 75 O33 UNL 1 -3.331 -1.622 -2.950 1.00 0.00 O +HETATM 76 O34 UNL 1 -2.938 1.025 -2.524 1.00 0.00 O +HETATM 77 N1 UNL 1 -7.982 -0.719 0.137 1.00 0.00 N +HETATM 78 C43 UNL 1 -8.360 -0.327 1.513 1.00 0.00 C +HETATM 79 C44 UNL 1 -8.496 -1.578 2.376 1.00 0.00 C +HETATM 80 O35 UNL 1 -8.037 -2.684 2.129 1.00 0.00 O +HETATM 81 O36 UNL 1 -9.150 -1.350 3.532 1.00 0.00 O +HETATM 82 H1 UNL 1 -7.535 1.273 -0.458 1.00 0.00 H +HETATM 83 H2 UNL 1 -7.104 0.005 -1.592 1.00 0.00 H +HETATM 84 H3 UNL 1 -5.697 0.631 1.036 1.00 0.00 H +HETATM 85 H4 UNL 1 -5.229 1.756 -1.528 1.00 0.00 H +HETATM 86 H5 UNL 1 -2.834 -0.030 -0.793 1.00 0.00 H +HETATM 87 H6 UNL 1 -5.066 -0.570 -2.830 1.00 0.00 H +HETATM 88 H7 UNL 1 -5.860 -2.246 -1.418 1.00 0.00 H +HETATM 89 H8 UNL 1 -5.432 -3.494 0.639 1.00 0.00 H +HETATM 90 H9 UNL 1 -3.284 -2.468 1.602 1.00 0.00 H +HETATM 91 H10 UNL 1 -2.392 -5.977 1.490 1.00 0.00 H +HETATM 92 H11 UNL 1 -2.972 -6.758 -0.749 1.00 0.00 H +HETATM 93 H12 UNL 1 -5.047 -5.256 -1.113 1.00 0.00 H +HETATM 94 H13 UNL 1 -5.311 -6.871 0.315 1.00 0.00 H +HETATM 95 H14 UNL 1 -2.231 -4.169 -1.542 1.00 0.00 H +HETATM 96 H15 UNL 1 -0.484 -5.770 -1.574 1.00 0.00 H +HETATM 97 H16 UNL 1 1.897 -6.011 0.328 1.00 0.00 H +HETATM 98 H17 UNL 1 3.223 -4.260 -2.586 1.00 0.00 H +HETATM 99 H18 UNL 1 0.801 -3.921 -2.900 1.00 0.00 H +HETATM 100 H19 UNL 1 0.732 -3.533 0.156 1.00 0.00 H +HETATM 101 H20 UNL 1 -1.272 -3.046 -0.117 1.00 0.00 H +HETATM 102 H21 UNL 1 0.645 -1.803 -1.972 1.00 0.00 H +HETATM 103 H22 UNL 1 5.099 -4.594 -0.361 1.00 0.00 H +HETATM 104 H23 UNL 1 3.771 -2.158 0.953 1.00 0.00 H +HETATM 105 H24 UNL 1 7.085 -0.759 0.309 1.00 0.00 H +HETATM 106 H25 UNL 1 7.153 -2.864 -0.990 1.00 0.00 H +HETATM 107 H26 UNL 1 4.336 -2.098 -1.947 1.00 0.00 H +HETATM 108 H27 UNL 1 6.272 -3.494 -3.030 1.00 0.00 H +HETATM 109 H28 UNL 1 7.149 -0.464 -1.977 1.00 0.00 H +HETATM 110 H29 UNL 1 5.934 0.651 1.467 1.00 0.00 H +HETATM 111 H30 UNL 1 3.124 0.532 0.873 1.00 0.00 H +HETATM 112 H31 UNL 1 4.225 4.041 1.799 1.00 0.00 H +HETATM 113 H32 UNL 1 6.323 3.259 1.354 1.00 0.00 H +HETATM 114 H33 UNL 1 5.305 1.989 -1.231 1.00 0.00 H +HETATM 115 H34 UNL 1 7.597 2.510 -0.857 1.00 0.00 H +HETATM 116 H35 UNL 1 5.682 4.543 -1.062 1.00 0.00 H +HETATM 117 H36 UNL 1 4.409 6.293 0.775 1.00 0.00 H +HETATM 118 H37 UNL 1 2.506 5.076 2.078 1.00 0.00 H +HETATM 119 H38 UNL 1 0.657 7.505 0.107 1.00 0.00 H +HETATM 120 H39 UNL 1 1.376 7.080 -2.205 1.00 0.00 H +HETATM 121 H40 UNL 1 3.826 6.512 -1.706 1.00 0.00 H +HETATM 122 H41 UNL 1 3.184 8.608 -1.467 1.00 0.00 H +HETATM 123 H42 UNL 1 2.055 4.455 -1.343 1.00 0.00 H +HETATM 124 H43 UNL 1 -0.546 4.229 -1.120 1.00 0.00 H +HETATM 125 H44 UNL 1 -3.214 5.729 -0.954 1.00 0.00 H +HETATM 126 H45 UNL 1 -2.186 2.234 -0.411 1.00 0.00 H +HETATM 127 H46 UNL 1 -2.688 3.064 1.942 1.00 0.00 H +HETATM 128 H47 UNL 1 -1.409 5.333 1.537 1.00 0.00 H +HETATM 129 H48 UNL 1 0.427 4.107 1.157 1.00 0.00 H +HETATM 130 H49 UNL 1 -4.638 4.160 1.052 1.00 0.00 H +HETATM 131 H50 UNL 1 -1.637 4.618 -3.319 1.00 0.00 H +HETATM 132 H51 UNL 1 -3.317 5.125 -3.425 1.00 0.00 H +HETATM 133 H52 UNL 1 -1.400 6.860 -2.310 1.00 0.00 H +HETATM 134 H53 UNL 1 3.267 7.217 2.881 1.00 0.00 H +HETATM 135 H54 UNL 1 1.518 7.022 3.056 1.00 0.00 H +HETATM 136 H55 UNL 1 2.751 8.514 0.974 1.00 0.00 H +HETATM 137 H56 UNL 1 4.006 0.255 3.114 1.00 0.00 H +HETATM 138 H57 UNL 1 2.867 1.628 3.100 1.00 0.00 H +HETATM 139 H58 UNL 1 4.868 1.968 4.230 1.00 0.00 H +HETATM 140 H59 UNL 1 4.414 -3.208 3.053 1.00 0.00 H +HETATM 141 H60 UNL 1 3.460 -4.337 2.072 1.00 0.00 H +HETATM 142 H61 UNL 1 5.430 -5.115 3.133 1.00 0.00 H +HETATM 143 H62 UNL 1 0.526 -8.088 0.069 1.00 0.00 H +HETATM 144 H63 UNL 1 2.142 -8.239 -0.653 1.00 0.00 H +HETATM 145 H64 UNL 1 1.183 -7.659 -2.656 1.00 0.00 H +HETATM 146 H65 UNL 1 -4.916 -3.813 2.997 1.00 0.00 H +HETATM 147 H66 UNL 1 -3.843 -5.223 2.824 1.00 0.00 H +HETATM 148 H67 UNL 1 -3.505 -3.821 4.678 1.00 0.00 H +HETATM 149 H68 UNL 1 -3.103 -2.437 -2.462 1.00 0.00 H +HETATM 150 H69 UNL 1 -2.567 0.350 -3.129 1.00 0.00 H +HETATM 151 H70 UNL 1 -7.475 -1.607 0.209 1.00 0.00 H +HETATM 152 H71 UNL 1 -7.604 0.305 1.999 1.00 0.00 H +HETATM 153 H72 UNL 1 -9.316 0.205 1.484 1.00 0.00 H +HETATM 154 H73 UNL 1 -9.153 -2.225 3.972 1.00 0.00 H +CONECT 1 2 77 82 83 +CONECT 2 3 7 84 +CONECT 3 4 58 85 +CONECT 4 5 76 86 +CONECT 5 6 75 87 +CONECT 6 7 8 88 +CONECT 8 9 +CONECT 9 10 14 89 +CONECT 10 11 73 90 +CONECT 11 12 +CONECT 12 13 17 91 +CONECT 13 14 16 92 +CONECT 14 15 93 +CONECT 15 94 +CONECT 16 95 +CONECT 17 18 +CONECT 18 19 23 96 +CONECT 19 20 71 97 +CONECT 20 21 +CONECT 21 22 26 98 +CONECT 22 23 25 99 +CONECT 23 24 100 +CONECT 24 101 +CONECT 25 102 +CONECT 26 27 +CONECT 27 28 32 103 +CONECT 28 29 69 104 +CONECT 29 30 +CONECT 30 31 35 105 +CONECT 31 32 34 106 +CONECT 32 33 107 +CONECT 33 108 +CONECT 34 109 +CONECT 35 36 +CONECT 36 37 41 110 +CONECT 37 38 67 111 +CONECT 38 39 +CONECT 39 40 44 112 +CONECT 40 41 43 113 +CONECT 41 42 114 +CONECT 42 115 +CONECT 43 116 +CONECT 44 45 +CONECT 45 46 50 117 +CONECT 46 47 65 118 +CONECT 47 48 +CONECT 48 49 53 119 +CONECT 49 50 52 120 +CONECT 50 51 121 +CONECT 51 122 +CONECT 52 123 +CONECT 53 54 +CONECT 54 55 60 124 +CONECT 55 56 63 125 +CONECT 56 57 +CONECT 57 58 59 126 +CONECT 59 60 62 127 +CONECT 60 61 128 +CONECT 61 129 +CONECT 62 130 +CONECT 63 64 131 132 +CONECT 64 133 +CONECT 65 66 134 135 +CONECT 66 136 +CONECT 67 68 137 138 +CONECT 68 139 +CONECT 69 70 140 141 +CONECT 70 142 +CONECT 71 72 143 144 +CONECT 72 145 +CONECT 73 74 146 147 +CONECT 74 148 +CONECT 75 149 +CONECT 76 150 +CONECT 77 78 151 +CONECT 78 79 152 153 +CONECT 79 80 80 81 +CONECT 81 154 +END diff --git a/structures_3d/GJVFLDWWRXIOCQ-GUEPXOIFSA-N.sdf b/structures_3d/GJVFLDWWRXIOCQ-GUEPXOIFSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a298f1c74fa10ff0714e341e47e364eac363fac4 --- /dev/null +++ b/structures_3d/GJVFLDWWRXIOCQ-GUEPXOIFSA-N.sdf @@ -0,0 +1,320 @@ + + RDKit 3D + +154161 0 0 0 0 0 0 0 0999 V2000 + -7.1070 0.2648 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6531 0.2462 0.0106 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.6788 1.1520 -0.7953 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6120 0.2865 -1.4971 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2888 -0.9228 -2.1404 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.9256 -1.8073 -1.0452 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.1614 -1.0934 0.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0113 -2.8852 -0.7863 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4243 -3.7513 0.2902 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.4135 -3.5486 1.4404 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0945 -4.0056 1.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0458 -5.3768 0.6440 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9986 -5.6781 -0.5526 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.4201 -5.2083 -0.2144 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.0097 -6.0621 0.7686 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6151 -5.0400 -1.7808 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6897 -5.7994 0.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0437 -5.4324 -0.6769 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3925 -6.1965 -0.6275 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2694 -5.8368 -1.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5724 -4.4356 -1.7371 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2749 -3.6371 -1.9519 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3179 -3.9155 -0.7866 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8836 -3.1449 -1.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5279 -2.2197 -2.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1314 -4.0111 -0.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5270 -3.6568 -0.4213 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.6073 -2.8701 0.9234 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.8115 -2.1241 1.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1458 -1.2692 0.0607 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.3844 -2.1087 -1.1938 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.0877 -2.8208 -1.5992 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3534 -3.6735 -2.7292 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8720 -1.3458 -2.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1049 -0.3178 -0.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2503 0.8669 0.6374 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8662 1.2686 1.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3877 2.5171 0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2621 3.6330 0.7822 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.7327 3.3069 0.4339 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.8278 1.9584 -0.2698 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.2027 1.6568 -0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3487 4.3139 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7482 4.5801 -0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4843 5.9038 0.3330 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3543 5.9178 1.3944 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0721 5.6223 0.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6755 6.4743 -0.2507 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6858 6.3867 -1.4165 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1038 6.7365 -0.9128 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2307 8.1294 -0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6892 5.0767 -2.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6787 6.2570 -0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2265 4.9239 -0.6118 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.5828 4.9329 -1.3770 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3310 3.7068 -1.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0446 2.8777 -0.1925 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.1696 2.0801 0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7506 3.7178 1.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4486 4.4731 0.8563 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3841 3.5734 1.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8296 4.6363 1.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3869 5.2794 -2.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9739 6.6248 -3.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3249 7.1496 2.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0999 8.3945 1.6944 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8346 1.2680 2.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8450 2.1253 3.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4122 -3.8016 2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4642 -4.7583 2.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1795 -7.7182 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6071 -8.0708 -1.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8892 -4.1317 2.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0512 -3.6455 3.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3307 -1.6218 -2.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9384 1.0254 -2.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9825 -0.7188 0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3597 -0.3267 1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4961 -1.5778 2.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0365 -2.6837 2.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1495 -1.3504 3.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5346 1.2727 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1038 0.0049 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6973 0.6311 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2295 1.7559 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8344 -0.0302 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0663 -0.5701 -2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8603 -2.2457 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4321 -3.4944 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2836 -2.4680 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3918 -5.9771 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9723 -6.7578 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0465 -5.2557 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3109 -6.8706 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2307 -4.1694 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4837 -5.7697 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8974 -6.0112 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2234 -4.2604 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8005 -3.9210 -2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7320 -3.5327 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2724 -3.0461 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6454 -1.8035 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0988 -4.5944 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7707 -2.1582 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0850 -0.7593 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1526 -2.8643 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3359 -2.0975 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2716 -3.4939 -3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1487 -0.4644 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9345 0.6511 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1244 0.5320 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2247 4.0411 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3234 3.2592 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3052 1.9889 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5969 2.5100 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6817 4.5435 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4091 6.2935 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5056 5.0759 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6565 7.5051 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3757 7.0795 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8259 6.5116 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1840 8.6077 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0548 4.4551 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5462 4.2295 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2136 5.7295 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1855 2.2335 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6876 3.0639 1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4089 5.3333 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4275 4.1070 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6382 4.1595 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6369 4.6176 -3.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3172 5.1253 -3.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3997 6.8601 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2674 7.2171 2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5181 7.0221 3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7514 8.5145 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0061 0.2545 3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8668 1.6277 3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8679 1.9676 4.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4140 -3.2075 3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4605 -4.3366 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4305 -5.1148 3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5261 -8.0882 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1422 -8.2388 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1834 -7.6591 -2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9162 -3.8130 2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8430 -5.2226 2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5054 -3.8213 4.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1027 -2.4365 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5666 0.3502 -3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4747 -1.6068 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6040 0.3052 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3164 0.2046 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1534 -2.2249 3.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 22 25 1 0 + 21 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 31 34 1 0 + 30 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 40 43 1 0 + 39 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 49 52 1 0 + 48 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 57 59 1 0 + 59 60 1 0 + 60 61 1 0 + 59 62 1 0 + 55 63 1 0 + 63 64 1 0 + 46 65 1 0 + 65 66 1 0 + 37 67 1 0 + 67 68 1 0 + 28 69 1 0 + 69 70 1 0 + 19 71 1 0 + 71 72 1 0 + 10 73 1 0 + 73 74 1 0 + 5 75 1 0 + 4 76 1 0 + 1 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 2 0 + 79 81 1 0 + 7 2 1 0 + 58 3 1 0 + 14 9 1 0 + 23 18 1 0 + 32 27 1 0 + 41 36 1 0 + 50 45 1 0 + 60 54 1 0 + 1 82 1 0 + 1 83 1 0 + 2 84 1 1 + 3 85 1 6 + 4 86 1 1 + 5 87 1 6 + 6 88 1 6 + 9 89 1 1 + 10 90 1 1 + 12 91 1 1 + 13 92 1 6 + 14 93 1 6 + 15 94 1 0 + 16 95 1 0 + 18 96 1 6 + 19 97 1 1 + 21 98 1 6 + 22 99 1 6 + 23100 1 1 + 24101 1 0 + 25102 1 0 + 27103 1 1 + 28104 1 6 + 30105 1 1 + 31106 1 1 + 32107 1 6 + 33108 1 0 + 34109 1 0 + 36110 1 1 + 37111 1 6 + 39112 1 1 + 40113 1 1 + 41114 1 6 + 42115 1 0 + 43116 1 0 + 45117 1 1 + 46118 1 1 + 48119 1 1 + 49120 1 6 + 50121 1 6 + 51122 1 0 + 52123 1 0 + 54124 1 6 + 55125 1 1 + 57126 1 6 + 59127 1 1 + 60128 1 1 + 61129 1 0 + 62130 1 0 + 63131 1 0 + 63132 1 0 + 64133 1 0 + 65134 1 0 + 65135 1 0 + 66136 1 0 + 67137 1 0 + 67138 1 0 + 68139 1 0 + 69140 1 0 + 69141 1 0 + 70142 1 0 + 71143 1 0 + 71144 1 0 + 72145 1 0 + 73146 1 0 + 73147 1 0 + 74148 1 0 + 75149 1 0 + 76150 1 0 + 77151 1 0 + 78152 1 0 + 78153 1 0 + 81154 1 0 +M END diff --git a/structures_3d/GJVFLDWWRXIOCQ-GUEPXOIFSA-N.xyz b/structures_3d/GJVFLDWWRXIOCQ-GUEPXOIFSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..65bc114fef96ccd77ed607a4ffce9c11e7ff7320 --- /dev/null +++ b/structures_3d/GJVFLDWWRXIOCQ-GUEPXOIFSA-N.xyz @@ -0,0 +1,156 @@ +154 + +C -7.106996 0.264848 -0.527205 +C -5.653073 0.246203 0.010575 +C -4.678761 1.152029 -0.795262 +C -3.612000 0.286515 -1.497145 +C -4.288794 -0.922829 -2.140381 +C -4.925573 -1.807338 -1.045225 +O -5.161375 -1.093386 0.162811 +O -4.011293 -2.885171 -0.786345 +C -4.424253 -3.751345 0.290242 +C -3.413531 -3.548600 1.440364 +O -2.094451 -4.005559 1.051689 +C -2.045844 -5.376762 0.643952 +C -2.998551 -5.678051 -0.552573 +C -4.420132 -5.208338 -0.214377 +O -5.009729 -6.062050 0.768570 +O -2.615138 -5.039951 -1.780830 +O -0.689650 -5.799388 0.494662 +C 0.043657 -5.432389 -0.676927 +C 1.392492 -6.196502 -0.627475 +O 2.269395 -5.836814 -1.705965 +C 2.572359 -4.435624 -1.737084 +C 1.274919 -3.637054 -1.951853 +C 0.317856 -3.915529 -0.786589 +O -0.883636 -3.144899 -1.019071 +O 1.527917 -2.219741 -2.024808 +O 3.131376 -4.011106 -0.499311 +C 4.526982 -3.656838 -0.421313 +C 4.607253 -2.870126 0.923386 +O 5.811500 -2.124091 1.142879 +C 6.145806 -1.269163 0.060684 +C 6.384359 -2.108708 -1.193847 +C 5.087663 -2.820754 -1.599170 +O 5.353436 -3.673465 -2.729177 +O 6.871959 -1.345818 -2.306026 +O 5.104942 -0.317765 -0.164901 +C 5.250285 0.866926 0.637411 +C 3.866229 1.268576 1.200059 +O 3.387724 2.517123 0.680834 +C 4.262110 3.632984 0.782246 +C 5.732668 3.306852 0.433858 +C 5.827767 1.958403 -0.269758 +O 7.202655 1.656849 -0.577419 +O 6.348728 4.313945 -0.382035 +O 3.748243 4.580092 -0.168656 +C 3.484342 5.903815 0.333003 +C 2.354313 5.917785 1.394418 +O 1.072118 5.622254 0.819226 +C 0.675478 6.474318 -0.250683 +C 1.685799 6.386706 -1.416480 +C 3.103776 6.736460 -0.912838 +O 3.230693 8.129418 -0.616868 +O 1.689225 5.076731 -2.005256 +O -0.678698 6.256999 -0.680992 +C -1.226544 4.923879 -0.611833 +C -2.582786 4.932910 -1.376963 +O -3.330971 3.706787 -1.314302 +C -3.044580 2.877721 -0.192520 +O -4.169562 2.080106 0.174990 +C -2.750568 3.717765 1.063319 +C -1.448649 4.473061 0.856300 +O -0.384054 3.573403 1.248128 +O -3.829582 4.636349 1.325341 +C -2.386894 5.279385 -2.865989 +O -1.973909 6.624788 -3.071296 +C 2.324914 7.149593 2.327606 +O 2.099881 8.394532 1.694440 +C 3.834571 1.267989 2.736130 +O 4.845006 2.125312 3.267896 +C 4.412204 -3.801612 2.135493 +O 5.464248 -4.758333 2.231695 +C 1.179544 -7.718162 -0.725073 +O 0.607112 -8.070818 -1.982825 +C -3.889174 -4.131670 2.790462 +O -3.051192 -3.645518 3.841003 +O -3.330690 -1.621846 -2.950025 +O -2.938382 1.025385 -2.524064 +N -7.982471 -0.718788 0.136904 +C -8.359685 -0.326736 1.512629 +C -8.496069 -1.577803 2.376217 +O -8.036512 -2.683741 2.128789 +O -9.149550 -1.350372 3.532009 +H -7.534567 1.272746 -0.458362 +H -7.103817 0.004912 -1.592124 +H -5.697294 0.631102 1.036344 +H -5.229465 1.755942 -1.527739 +H -2.834353 -0.030159 -0.793051 +H -5.066275 -0.570085 -2.829662 +H -5.860342 -2.245710 -1.417800 +H -5.432113 -3.494350 0.638980 +H -3.283581 -2.467985 1.601605 +H -2.391793 -5.977124 1.490227 +H -2.972254 -6.757844 -0.748931 +H -5.046535 -5.255662 -1.112844 +H -5.310875 -6.870603 0.315168 +H -2.230666 -4.169442 -1.542206 +H -0.483674 -5.769660 -1.573941 +H 1.897411 -6.011161 0.327601 +H 3.223364 -4.260375 -2.585735 +H 0.800508 -3.921003 -2.900500 +H 0.731964 -3.532728 0.156437 +H -1.272442 -3.046111 -0.117128 +H 0.645367 -1.803450 -1.971541 +H 5.098752 -4.594447 -0.360585 +H 3.770720 -2.158185 0.953339 +H 7.085001 -0.759262 0.308707 +H 7.152637 -2.864265 -0.989858 +H 4.335918 -2.097527 -1.946932 +H 6.271605 -3.493853 -3.029550 +H 7.148683 -0.464449 -1.976827 +H 5.934491 0.651070 1.467475 +H 3.124375 0.532038 0.872672 +H 4.224665 4.041108 1.799456 +H 6.323351 3.259150 1.354453 +H 5.305184 1.988918 -1.231032 +H 7.596915 2.509991 -0.857277 +H 5.681656 4.543455 -1.062188 +H 4.409063 6.293475 0.775239 +H 2.505552 5.075892 2.077568 +H 0.656530 7.505065 0.106739 +H 1.375745 7.079523 -2.204803 +H 3.825884 6.511569 -1.706422 +H 3.184038 8.607723 -1.467451 +H 2.054811 4.455065 -1.342947 +H -0.546230 4.229496 -1.119925 +H -3.213583 5.729459 -0.954496 +H -2.185508 2.233541 -0.410642 +H -2.687566 3.063906 1.941908 +H -1.408887 5.333331 1.536605 +H 0.427489 4.106984 1.157228 +H -4.638239 4.159505 1.051906 +H -1.636896 4.617562 -3.318721 +H -3.317160 5.125284 -3.424968 +H -1.399740 6.860143 -2.309926 +H 3.267398 7.217060 2.881070 +H 1.518150 7.022129 3.055543 +H 2.751401 8.514464 0.974280 +H 4.006058 0.254530 3.114001 +H 2.866773 1.627697 3.099788 +H 4.867893 1.967642 4.230274 +H 4.413956 -3.207549 3.052689 +H 3.460487 -4.336647 2.072484 +H 5.430455 -5.114813 3.132666 +H 0.526079 -8.088172 0.069381 +H 2.142167 -8.238832 -0.652823 +H 1.183390 -7.659144 -2.656463 +H -4.916161 -3.813007 2.997488 +H -3.842982 -5.222553 2.824089 +H -3.505356 -3.821332 4.678200 +H -3.102715 -2.436539 -2.462181 +H -2.566564 0.350193 -3.129093 +H -7.474663 -1.606755 0.208634 +H -7.604033 0.305177 1.998616 +H -9.316395 0.204636 1.484104 +H -9.153366 -2.224942 3.972228 diff --git a/structures_3d/GJWSUKYXUMVMGX-VIFPVBQESA-N.pdb b/structures_3d/GJWSUKYXUMVMGX-VIFPVBQESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf49dd7d943eb40e6eaed4d05d1eddef6aab330c --- /dev/null +++ b/structures_3d/GJWSUKYXUMVMGX-VIFPVBQESA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 -1.629 -2.112 -0.057 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.783 -0.755 -0.750 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.589 0.188 -0.495 1.00 0.00 C +HETATM 4 C4 UNL 1 0.735 -0.351 -1.045 1.00 0.00 C +HETATM 5 C5 UNL 1 1.836 0.665 -0.906 1.00 0.00 C +HETATM 6 C6 UNL 1 2.798 0.707 0.037 1.00 0.00 C +HETATM 7 C7 UNL 1 2.921 -0.256 1.186 1.00 0.00 C +HETATM 8 C8 UNL 1 3.853 1.782 0.012 1.00 0.00 C +HETATM 9 C9 UNL 1 -3.124 -0.082 -0.401 1.00 0.00 C +HETATM 10 C10 UNL 1 -3.306 0.320 1.042 1.00 0.00 C +HETATM 11 O1 UNL 1 -2.642 -0.011 2.007 1.00 0.00 O +HETATM 12 O2 UNL 1 -4.375 1.127 1.199 1.00 0.00 O +HETATM 13 H1 UNL 1 -1.404 -2.005 1.008 1.00 0.00 H +HETATM 14 H2 UNL 1 -0.818 -2.691 -0.510 1.00 0.00 H +HETATM 15 H3 UNL 1 -2.543 -2.707 -0.156 1.00 0.00 H +HETATM 16 H4 UNL 1 -1.818 -0.955 -1.830 1.00 0.00 H +HETATM 17 H5 UNL 1 -0.801 1.159 -0.962 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.478 0.376 0.580 1.00 0.00 H +HETATM 19 H7 UNL 1 1.006 -1.291 -0.557 1.00 0.00 H +HETATM 20 H8 UNL 1 0.626 -0.587 -2.111 1.00 0.00 H +HETATM 21 H9 UNL 1 1.834 1.432 -1.680 1.00 0.00 H +HETATM 22 H10 UNL 1 2.075 -0.943 1.268 1.00 0.00 H +HETATM 23 H11 UNL 1 2.977 0.293 2.132 1.00 0.00 H +HETATM 24 H12 UNL 1 3.833 -0.853 1.080 1.00 0.00 H +HETATM 25 H13 UNL 1 3.735 2.460 -0.839 1.00 0.00 H +HETATM 26 H14 UNL 1 4.849 1.332 -0.056 1.00 0.00 H +HETATM 27 H15 UNL 1 3.804 2.383 0.926 1.00 0.00 H +HETATM 28 H16 UNL 1 -3.227 0.823 -1.013 1.00 0.00 H +HETATM 29 H17 UNL 1 -3.950 -0.755 -0.661 1.00 0.00 H +HETATM 30 H18 UNL 1 -4.394 1.306 2.163 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 9 16 +CONECT 3 4 17 18 +CONECT 4 5 19 20 +CONECT 5 6 6 21 +CONECT 6 7 8 +CONECT 7 22 23 24 +CONECT 8 25 26 27 +CONECT 9 10 28 29 +CONECT 10 11 11 12 +CONECT 12 30 +END diff --git a/structures_3d/GJWSUKYXUMVMGX-VIFPVBQESA-N.sdf b/structures_3d/GJWSUKYXUMVMGX-VIFPVBQESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2d31904131505ec6c450a9fa349328cd0dc40b0d --- /dev/null +++ b/structures_3d/GJWSUKYXUMVMGX-VIFPVBQESA-N.sdf @@ -0,0 +1,64 @@ + + RDKit 3D + + 30 29 0 0 0 0 0 0 0 0999 V2000 + -1.6288 -2.1117 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7830 -0.7548 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5891 0.1879 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7352 -0.3511 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8358 0.6651 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7977 0.7068 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9211 -0.2562 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8527 1.7815 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1242 -0.0815 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3056 0.3203 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6418 -0.0109 2.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3754 1.1271 1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4037 -2.0054 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8180 -2.6912 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5428 -2.7069 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8181 -0.9548 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8009 1.1589 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4784 0.3764 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0058 -1.2913 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6255 -0.5873 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8339 1.4323 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0755 -0.9430 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9767 0.2928 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8325 -0.8533 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7354 2.4601 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8488 1.3321 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8038 2.3830 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2270 0.8235 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9496 -0.7549 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3939 1.3062 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 3 + 6 7 1 0 + 6 8 1 0 + 2 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 4 20 1 0 + 5 21 1 0 + 7 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 8 27 1 0 + 9 28 1 0 + 9 29 1 0 + 12 30 1 0 +M END diff --git a/structures_3d/GJWSUKYXUMVMGX-VIFPVBQESA-N.xyz b/structures_3d/GJWSUKYXUMVMGX-VIFPVBQESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8510235b5f055a6dac643905d4117c5d2408680d --- /dev/null +++ b/structures_3d/GJWSUKYXUMVMGX-VIFPVBQESA-N.xyz @@ -0,0 +1,32 @@ +30 + +C -1.628792 -2.111669 -0.056925 +C -1.783009 -0.754782 -0.749645 +C -0.589079 0.187906 -0.494697 +C 0.735209 -0.351066 -1.045092 +C 1.835795 0.665145 -0.905754 +C 2.797650 0.706849 0.036862 +C 2.921059 -0.256201 1.185600 +C 3.852726 1.781532 0.012117 +C -3.124155 -0.081539 -0.401312 +C -3.305639 0.320300 1.041668 +O -2.641822 -0.010884 2.007135 +O -4.375411 1.127075 1.199386 +H -1.403713 -2.005401 1.008226 +H -0.817965 -2.691171 -0.509892 +H -2.542795 -2.706911 -0.155834 +H -1.818063 -0.954769 -1.829759 +H -0.800883 1.158916 -0.961998 +H -0.478423 0.376419 0.580093 +H 1.005754 -1.291347 -0.556647 +H 0.625503 -0.587266 -2.110805 +H 1.833858 1.432334 -1.680004 +H 2.075466 -0.942974 1.268487 +H 2.976737 0.292812 2.131858 +H 3.832534 -0.853299 1.079719 +H 3.735416 2.460144 -0.839335 +H 4.848820 1.332078 -0.056412 +H 3.803756 2.382990 0.925734 +H -3.226996 0.823469 -1.013074 +H -3.949591 -0.754935 -0.661174 +H -4.393945 1.306246 2.162982 diff --git a/structures_3d/GKAOGPIIYCISHV-UHFFFAOYSA-N.pdb b/structures_3d/GKAOGPIIYCISHV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f33ce2238fdaef62a940ab6ae56613d4063f9409 --- /dev/null +++ b/structures_3d/GKAOGPIIYCISHV-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 NE1 UNL 1 0.000 0.000 0.000 1.00 0.00 NE +END diff --git a/structures_3d/GKAOGPIIYCISHV-UHFFFAOYSA-N.sdf b/structures_3d/GKAOGPIIYCISHV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c32264df2d44fadc283a1a4ddc58e140c8d922f9 --- /dev/null +++ b/structures_3d/GKAOGPIIYCISHV-UHFFFAOYSA-N.sdf @@ -0,0 +1,6 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Ne 0 0 0 0 0 15 0 0 0 0 0 0 +M END diff --git a/structures_3d/GKAOGPIIYCISHV-UHFFFAOYSA-N.xyz b/structures_3d/GKAOGPIIYCISHV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..128a9336c668a99cfdc4c94c13e3114fa1a76b35 --- /dev/null +++ b/structures_3d/GKAOGPIIYCISHV-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Ne 0.000000 0.000000 0.000000 diff --git a/structures_3d/GKDLTXYXODKDEA-UHFFFAOYSA-N.pdb b/structures_3d/GKDLTXYXODKDEA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ae930168df5e4877728efbb43a00730513260dab --- /dev/null +++ b/structures_3d/GKDLTXYXODKDEA-UHFFFAOYSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 -3.861 0.655 0.223 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.781 -0.377 0.491 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.393 0.106 0.097 1.00 0.00 C +HETATM 4 O1 UNL 1 -1.211 1.223 -0.386 1.00 0.00 O +HETATM 5 C4 UNL 1 -0.271 -0.892 0.346 1.00 0.00 C +HETATM 6 C5 UNL 1 1.104 -0.410 -0.046 1.00 0.00 C +HETATM 7 C6 UNL 1 1.591 -0.627 -1.343 1.00 0.00 C +HETATM 8 C7 UNL 1 2.862 -0.178 -1.705 1.00 0.00 C +HETATM 9 C8 UNL 1 3.655 0.497 -0.779 1.00 0.00 C +HETATM 10 C9 UNL 1 3.176 0.727 0.509 1.00 0.00 C +HETATM 11 C10 UNL 1 1.905 0.279 0.874 1.00 0.00 C +HETATM 12 H1 UNL 1 -4.841 0.268 0.520 1.00 0.00 H +HETATM 13 H2 UNL 1 -3.673 1.577 0.783 1.00 0.00 H +HETATM 14 H3 UNL 1 -3.904 0.912 -0.841 1.00 0.00 H +HETATM 15 H4 UNL 1 -2.767 -0.620 1.559 1.00 0.00 H +HETATM 16 H5 UNL 1 -2.999 -1.289 -0.074 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.503 -1.811 -0.206 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.274 -1.149 1.412 1.00 0.00 H +HETATM 19 H8 UNL 1 0.981 -1.140 -2.082 1.00 0.00 H +HETATM 20 H9 UNL 1 3.230 -0.347 -2.713 1.00 0.00 H +HETATM 21 H10 UNL 1 4.641 0.852 -1.064 1.00 0.00 H +HETATM 22 H11 UNL 1 3.789 1.264 1.228 1.00 0.00 H +HETATM 23 H12 UNL 1 1.543 0.479 1.880 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 15 16 +CONECT 3 4 4 5 +CONECT 5 6 17 18 +CONECT 6 7 7 11 +CONECT 7 8 19 +CONECT 8 9 9 20 +CONECT 9 10 21 +CONECT 10 11 11 22 +CONECT 11 23 +END diff --git a/structures_3d/GKDLTXYXODKDEA-UHFFFAOYSA-N.sdf b/structures_3d/GKDLTXYXODKDEA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..11853711c1944175dec7de1b67b8bbc453477018 --- /dev/null +++ b/structures_3d/GKDLTXYXODKDEA-UHFFFAOYSA-N.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -3.8613 0.6554 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7808 -0.3766 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3927 0.1059 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2112 1.2226 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2709 -0.8921 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1035 -0.4103 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5908 -0.6270 -1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8617 -0.1775 -1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6546 0.4971 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1758 0.7275 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9053 0.2790 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8406 0.2682 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6730 1.5771 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9038 0.9125 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7665 -0.6204 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9985 -1.2886 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5035 -1.8108 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2741 -1.1494 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9812 -1.1404 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2300 -0.3469 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6414 0.8518 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7891 1.2641 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5432 0.4790 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 6 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 5 17 1 0 + 5 18 1 0 + 7 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 + 11 23 1 0 +M END diff --git a/structures_3d/GKDLTXYXODKDEA-UHFFFAOYSA-N.xyz b/structures_3d/GKDLTXYXODKDEA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5c37875de9b0128dece280e5bf6681c558a3bcd1 --- /dev/null +++ b/structures_3d/GKDLTXYXODKDEA-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C -3.861258 0.655421 0.222610 +C -2.780782 -0.376552 0.491353 +C -1.392677 0.105856 0.096709 +O -1.211213 1.222606 -0.386148 +C -0.270861 -0.892071 0.345686 +C 1.103548 -0.410343 -0.046126 +C 1.590847 -0.626998 -1.342613 +C 2.861740 -0.177513 -1.705062 +C 3.654590 0.497086 -0.778807 +C 3.175820 0.727489 0.509344 +C 1.905287 0.279042 0.874332 +H -4.840568 0.268215 0.520195 +H -3.673003 1.577052 0.783177 +H -3.903776 0.912486 -0.840965 +H -2.766503 -0.620424 1.558792 +H -2.998537 -1.288625 -0.074167 +H -0.503468 -1.810846 -0.206088 +H -0.274086 -1.149355 1.411756 +H 0.981226 -1.140418 -2.082382 +H 3.229986 -0.346894 -2.713381 +H 4.641371 0.851765 -1.063721 +H 3.789070 1.264056 1.228388 +H 1.543245 0.478966 1.880040 diff --git a/structures_3d/GLTKKFJPNYAQSC-UHFFFAOYSA-N.pdb b/structures_3d/GLTKKFJPNYAQSC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..45d62232f66d8cfa96e1e7b6793ef8e7d3611942 --- /dev/null +++ b/structures_3d/GLTKKFJPNYAQSC-UHFFFAOYSA-N.pdb @@ -0,0 +1,153 @@ +HETATM 1 C1 UNL 1 4.314 -2.969 0.054 1.00 0.00 C +HETATM 2 N1 UNL 1 3.660 -2.869 1.427 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 2.762 -1.620 1.552 1.00 0.00 C +HETATM 4 C3 UNL 1 1.680 -1.478 0.462 1.00 0.00 C +HETATM 5 O1 UNL 1 0.744 -0.479 0.876 1.00 0.00 O +HETATM 6 SI1 UNL 1 -0.584 -0.104 -0.109 1.00 0.00 SI +HETATM 7 O2 UNL 1 0.161 0.474 -1.517 1.00 0.00 O +HETATM 8 C4 UNL 1 1.183 1.486 -1.432 1.00 0.00 C +HETATM 9 C5 UNL 1 0.641 2.924 -1.582 1.00 0.00 C +HETATM 10 N2 UNL 1 1.705 4.037 -1.677 1.00 0.00 N1+ +HETATM 11 C6 UNL 1 2.549 4.117 -0.414 1.00 0.00 C +HETATM 12 C7 UNL 1 0.936 5.366 -1.811 1.00 0.00 C +HETATM 13 C8 UNL 1 2.587 3.880 -2.905 1.00 0.00 C +HETATM 14 N3 UNL 1 -1.569 1.308 0.615 1.00 0.00 N +HETATM 15 C9 UNL 1 -1.567 1.680 1.993 1.00 0.00 C +HETATM 16 N4 UNL 1 -0.788 1.185 3.006 1.00 0.00 N +HETATM 17 C10 UNL 1 -1.001 -0.045 3.325 1.00 0.00 C +HETATM 18 N5 UNL 1 -1.749 -0.881 2.534 1.00 0.00 N +HETATM 19 C11 UNL 1 -1.208 -2.034 2.695 1.00 0.00 C +HETATM 20 N6 UNL 1 -1.272 -3.001 1.765 1.00 0.00 N +HETATM 21 C12 UNL 1 -1.390 -2.712 0.510 1.00 0.00 C +HETATM 22 N7 UNL 1 -1.418 -1.599 -0.397 1.00 0.00 N +HETATM 23 C13 UNL 1 -1.750 -2.048 -1.714 1.00 0.00 C +HETATM 24 N8 UNL 1 -2.133 -1.587 -2.857 1.00 0.00 N +HETATM 25 C14 UNL 1 -2.482 -0.295 -2.958 1.00 0.00 C +HETATM 26 N9 UNL 1 -2.882 0.383 -1.939 1.00 0.00 N +HETATM 27 C15 UNL 1 -2.679 1.678 -2.298 1.00 0.00 C +HETATM 28 N10 UNL 1 -2.326 2.580 -1.453 1.00 0.00 N +HETATM 29 C16 UNL 1 -2.335 2.281 -0.113 1.00 0.00 C +HETATM 30 C17 UNL 1 -3.000 3.021 0.845 1.00 0.00 C +HETATM 31 C18 UNL 1 -2.521 2.668 2.122 1.00 0.00 C +HETATM 32 C19 UNL 1 -2.899 3.277 3.318 1.00 0.00 C +HETATM 33 C20 UNL 1 -3.843 4.302 3.087 1.00 0.00 C +HETATM 34 C21 UNL 1 -4.331 4.663 1.787 1.00 0.00 C +HETATM 35 C22 UNL 1 -3.916 4.042 0.588 1.00 0.00 C +HETATM 36 C23 UNL 1 -2.561 1.790 -3.746 1.00 0.00 C +HETATM 37 C24 UNL 1 -2.356 0.488 -4.170 1.00 0.00 C +HETATM 38 C25 UNL 1 -2.097 0.172 -5.484 1.00 0.00 C +HETATM 39 C26 UNL 1 -2.054 1.240 -6.386 1.00 0.00 C +HETATM 40 C27 UNL 1 -2.252 2.571 -5.954 1.00 0.00 C +HETATM 41 C28 UNL 1 -2.496 2.863 -4.608 1.00 0.00 C +HETATM 42 C29 UNL 1 -1.696 -3.533 -1.662 1.00 0.00 C +HETATM 43 C30 UNL 1 -1.528 -3.926 -0.348 1.00 0.00 C +HETATM 44 C31 UNL 1 -1.497 -5.266 0.008 1.00 0.00 C +HETATM 45 C32 UNL 1 -1.636 -6.216 -1.007 1.00 0.00 C +HETATM 46 C33 UNL 1 -1.807 -5.815 -2.345 1.00 0.00 C +HETATM 47 C34 UNL 1 -1.845 -4.459 -2.684 1.00 0.00 C +HETATM 48 C35 UNL 1 -0.367 -2.127 3.873 1.00 0.00 C +HETATM 49 C36 UNL 1 -0.249 -0.817 4.303 1.00 0.00 C +HETATM 50 C37 UNL 1 0.537 -0.465 5.378 1.00 0.00 C +HETATM 51 C38 UNL 1 1.178 -1.507 6.056 1.00 0.00 C +HETATM 52 C39 UNL 1 1.034 -2.848 5.634 1.00 0.00 C +HETATM 53 C40 UNL 1 0.252 -3.175 4.520 1.00 0.00 C +HETATM 54 C41 UNL 1 4.774 -2.751 2.479 1.00 0.00 C +HETATM 55 C42 UNL 1 2.876 -4.146 1.719 1.00 0.00 C +HETATM 56 H1 UNL 1 5.026 -3.799 0.068 1.00 0.00 H +HETATM 57 H2 UNL 1 3.536 -3.157 -0.694 1.00 0.00 H +HETATM 58 H3 UNL 1 4.831 -2.027 -0.154 1.00 0.00 H +HETATM 59 H4 UNL 1 2.310 -1.652 2.549 1.00 0.00 H +HETATM 60 H5 UNL 1 3.420 -0.739 1.524 1.00 0.00 H +HETATM 61 H6 UNL 1 1.176 -2.436 0.314 1.00 0.00 H +HETATM 62 H7 UNL 1 2.154 -1.180 -0.486 1.00 0.00 H +HETATM 63 H8 UNL 1 1.772 1.389 -0.513 1.00 0.00 H +HETATM 64 H9 UNL 1 1.867 1.271 -2.259 1.00 0.00 H +HETATM 65 H10 UNL 1 0.030 2.998 -2.488 1.00 0.00 H +HETATM 66 H11 UNL 1 0.039 3.186 -0.713 1.00 0.00 H +HETATM 67 H12 UNL 1 3.206 4.989 -0.489 1.00 0.00 H +HETATM 68 H13 UNL 1 3.146 3.206 -0.336 1.00 0.00 H +HETATM 69 H14 UNL 1 1.879 4.213 0.445 1.00 0.00 H +HETATM 70 H15 UNL 1 0.300 5.488 -0.930 1.00 0.00 H +HETATM 71 H16 UNL 1 1.664 6.180 -1.876 1.00 0.00 H +HETATM 72 H17 UNL 1 0.331 5.321 -2.722 1.00 0.00 H +HETATM 73 H18 UNL 1 3.217 4.772 -2.998 1.00 0.00 H +HETATM 74 H19 UNL 1 1.945 3.772 -3.786 1.00 0.00 H +HETATM 75 H20 UNL 1 3.217 2.995 -2.775 1.00 0.00 H +HETATM 76 H21 UNL 1 -2.529 3.017 4.300 1.00 0.00 H +HETATM 77 H22 UNL 1 -4.232 4.851 3.945 1.00 0.00 H +HETATM 78 H23 UNL 1 -5.060 5.471 1.724 1.00 0.00 H +HETATM 79 H24 UNL 1 -4.281 4.327 -0.389 1.00 0.00 H +HETATM 80 H25 UNL 1 -1.960 -0.854 -5.807 1.00 0.00 H +HETATM 81 H26 UNL 1 -1.881 1.045 -7.444 1.00 0.00 H +HETATM 82 H27 UNL 1 -2.224 3.379 -6.685 1.00 0.00 H +HETATM 83 H28 UNL 1 -2.648 3.880 -4.267 1.00 0.00 H +HETATM 84 H29 UNL 1 -1.393 -5.571 1.044 1.00 0.00 H +HETATM 85 H30 UNL 1 -1.637 -7.278 -0.763 1.00 0.00 H +HETATM 86 H31 UNL 1 -1.938 -6.570 -3.120 1.00 0.00 H +HETATM 87 H32 UNL 1 -2.007 -4.147 -3.712 1.00 0.00 H +HETATM 88 H33 UNL 1 0.635 0.568 5.692 1.00 0.00 H +HETATM 89 H34 UNL 1 1.777 -1.284 6.940 1.00 0.00 H +HETATM 90 H35 UNL 1 1.521 -3.637 6.206 1.00 0.00 H +HETATM 91 H36 UNL 1 0.114 -4.203 4.200 1.00 0.00 H +HETATM 92 H37 UNL 1 4.309 -2.677 3.466 1.00 0.00 H +HETATM 93 H38 UNL 1 5.404 -3.643 2.418 1.00 0.00 H +HETATM 94 H39 UNL 1 5.362 -1.851 2.258 1.00 0.00 H +HETATM 95 H40 UNL 1 2.104 -4.270 0.957 1.00 0.00 H +HETATM 96 H41 UNL 1 2.437 -4.055 2.712 1.00 0.00 H +HETATM 97 H42 UNL 1 3.572 -4.988 1.687 1.00 0.00 H +CONECT 1 2 56 57 58 +CONECT 2 3 54 55 +CONECT 3 4 59 60 +CONECT 4 5 61 62 +CONECT 5 6 +CONECT 6 7 14 22 +CONECT 7 8 +CONECT 8 9 63 64 +CONECT 9 10 65 66 +CONECT 10 11 12 13 +CONECT 11 67 68 69 +CONECT 12 70 71 72 +CONECT 13 73 74 75 +CONECT 14 15 29 +CONECT 15 16 31 31 +CONECT 16 17 17 +CONECT 17 18 49 +CONECT 18 19 19 +CONECT 19 20 48 +CONECT 20 21 21 +CONECT 21 22 43 +CONECT 22 23 +CONECT 23 24 24 42 +CONECT 24 25 +CONECT 25 26 26 37 +CONECT 26 27 +CONECT 27 28 28 36 +CONECT 28 29 +CONECT 29 30 30 +CONECT 30 31 35 +CONECT 31 32 +CONECT 32 33 33 76 +CONECT 33 34 77 +CONECT 34 35 35 78 +CONECT 35 79 +CONECT 36 37 41 41 +CONECT 37 38 38 +CONECT 38 39 80 +CONECT 39 40 40 81 +CONECT 40 41 82 +CONECT 41 83 +CONECT 42 43 47 47 +CONECT 43 44 44 +CONECT 44 45 84 +CONECT 45 46 46 85 +CONECT 46 47 86 +CONECT 47 87 +CONECT 48 49 53 53 +CONECT 49 50 50 +CONECT 50 51 88 +CONECT 51 52 52 89 +CONECT 52 53 90 +CONECT 53 91 +CONECT 54 92 93 94 +CONECT 55 95 96 97 +END diff --git a/structures_3d/GLTKKFJPNYAQSC-UHFFFAOYSA-N.sdf b/structures_3d/GLTKKFJPNYAQSC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ed47b086033d4461b33e0e80da7f3578811aa530 --- /dev/null +++ b/structures_3d/GLTKKFJPNYAQSC-UHFFFAOYSA-N.sdf @@ -0,0 +1,209 @@ + + RDKit 3D + + 97106 0 0 0 0 0 0 0 0999 V2000 + 4.3140 -2.9693 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6599 -2.8688 1.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7620 -1.6199 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6798 -1.4782 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7438 -0.4787 0.8764 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5843 -0.1042 -0.1092 Si 0 0 0 0 0 4 0 0 0 0 0 0 + 0.1606 0.4742 -1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1829 1.4865 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6406 2.9238 -1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7054 4.0368 -1.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5487 4.1170 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9360 5.3656 -1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5870 3.8797 -2.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5686 1.3082 0.6145 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5667 1.6796 1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7878 1.1846 3.0063 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0014 -0.0452 3.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7488 -0.8810 2.5341 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2080 -2.0339 2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2723 -3.0009 1.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3901 -2.7125 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4183 -1.5995 -0.3969 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7503 -2.0482 -1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1333 -1.5871 -2.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4816 -0.2949 -2.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8816 0.3827 -1.9386 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6793 1.6777 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3264 2.5799 -1.4535 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3351 2.2811 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0004 3.0213 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5211 2.6680 2.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8991 3.2773 3.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8434 4.3019 3.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3307 4.6632 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9158 4.0419 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5605 1.7903 -3.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3559 0.4882 -4.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0973 0.1719 -5.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0537 1.2399 -6.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2517 2.5712 -5.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4956 2.8627 -4.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6957 -3.5333 -1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5280 -3.9256 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4967 -5.2660 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6360 -6.2164 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -5.8151 -2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8448 -4.4595 -2.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3672 -2.1273 3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2495 -0.8167 4.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5370 -0.4652 5.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1780 -1.5074 6.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0342 -2.8484 5.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2524 -3.1754 4.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7744 -2.7507 2.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8764 -4.1461 1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0265 -3.7987 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5363 -3.1566 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8315 -2.0270 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3097 -1.6516 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4199 -0.7391 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1756 -2.4363 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1537 -1.1800 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7724 1.3892 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8670 1.2711 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0300 2.9980 -2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0391 3.1863 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2056 4.9886 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1460 3.2059 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8786 4.2126 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3000 5.4878 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6637 6.1800 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3307 5.3210 -2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2168 4.7716 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9448 3.7722 -3.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2174 2.9949 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5285 3.0170 4.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2324 4.8508 3.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0602 5.4711 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2809 4.3272 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9597 -0.8538 -5.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8812 1.0447 -7.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2240 3.3793 -6.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6477 3.8796 -4.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3934 -5.5710 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6367 -7.2779 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9384 -6.5698 -3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0075 -4.1470 -3.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6346 0.5679 5.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7768 -1.2843 6.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5214 -3.6372 6.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1140 -4.2029 4.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3090 -2.6766 3.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4044 -3.6428 2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3624 -1.8514 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1041 -4.2704 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4373 -4.0545 2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 -4.9878 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 1 0 + 10 13 1 0 + 6 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 27 36 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 23 42 1 0 + 42 43 1 0 + 43 44 2 0 + 44 45 1 0 + 45 46 2 0 + 46 47 1 0 + 19 48 1 0 + 48 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 2 0 + 52 53 1 0 + 2 54 1 0 + 2 55 1 0 + 22 6 1 0 + 37 25 1 0 + 47 42 2 0 + 53 48 2 0 + 29 14 1 0 + 35 30 1 0 + 41 36 2 0 + 31 15 2 0 + 49 17 1 0 + 43 21 1 0 + 1 56 1 0 + 1 57 1 0 + 1 58 1 0 + 3 59 1 0 + 3 60 1 0 + 4 61 1 0 + 4 62 1 0 + 8 63 1 0 + 8 64 1 0 + 9 65 1 0 + 9 66 1 0 + 11 67 1 0 + 11 68 1 0 + 11 69 1 0 + 12 70 1 0 + 12 71 1 0 + 12 72 1 0 + 13 73 1 0 + 13 74 1 0 + 13 75 1 0 + 32 76 1 0 + 33 77 1 0 + 34 78 1 0 + 35 79 1 0 + 38 80 1 0 + 39 81 1 0 + 40 82 1 0 + 41 83 1 0 + 44 84 1 0 + 45 85 1 0 + 46 86 1 0 + 47 87 1 0 + 50 88 1 0 + 51 89 1 0 + 52 90 1 0 + 53 91 1 0 + 54 92 1 0 + 54 93 1 0 + 54 94 1 0 + 55 95 1 0 + 55 96 1 0 + 55 97 1 0 +M CHG 2 2 1 10 1 +M END diff --git a/structures_3d/GLTKKFJPNYAQSC-UHFFFAOYSA-N.xyz b/structures_3d/GLTKKFJPNYAQSC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7b0d46723f32342e761294890c670e93465e1d5d --- /dev/null +++ b/structures_3d/GLTKKFJPNYAQSC-UHFFFAOYSA-N.xyz @@ -0,0 +1,99 @@ +97 + +C 4.314041 -2.969323 0.054479 +N 3.659883 -2.868832 1.426584 +C 2.762046 -1.619898 1.551523 +C 1.679795 -1.478210 0.462025 +O 0.743776 -0.478680 0.876404 +Si -0.584298 -0.104178 -0.109217 +O 0.160618 0.474197 -1.517145 +C 1.182912 1.486459 -1.431517 +C 0.640636 2.923752 -1.582461 +N 1.705370 4.036799 -1.677031 +C 2.548704 4.117020 -0.414399 +C 0.936047 5.365600 -1.811423 +C 2.587018 3.879738 -2.905340 +N -1.568613 1.308169 0.614504 +C -1.566693 1.679645 1.993399 +N -0.787782 1.184564 3.006344 +C -1.001357 -0.045220 3.324877 +N -1.748844 -0.880973 2.534100 +C -1.208026 -2.033934 2.695004 +N -1.272275 -3.000863 1.764999 +C -1.390141 -2.712496 0.509737 +N -1.418325 -1.599457 -0.396927 +C -1.750315 -2.048250 -1.713675 +N -2.133256 -1.587112 -2.857021 +C -2.481560 -0.294897 -2.957904 +N -2.881648 0.382695 -1.938576 +C -2.679301 1.677685 -2.298350 +N -2.326351 2.579864 -1.453458 +C -2.335061 2.281114 -0.112948 +C -3.000384 3.021252 0.844738 +C -2.521080 2.667992 2.121504 +C -2.899066 3.277269 3.318225 +C -3.843431 4.301947 3.086569 +C -4.330657 4.663193 1.786524 +C -3.915814 4.041942 0.587554 +C -2.560531 1.790335 -3.745746 +C -2.355899 0.488214 -4.170017 +C -2.097251 0.171939 -5.483583 +C -2.053683 1.239869 -6.386279 +C -2.251710 2.571194 -5.954001 +C -2.495610 2.862727 -4.608418 +C -1.695705 -3.533306 -1.662417 +C -1.527998 -3.925578 -0.347701 +C -1.496668 -5.265951 0.007630 +C -1.635961 -6.216417 -1.007371 +C -1.807451 -5.815066 -2.345011 +C -1.844823 -4.459465 -2.684153 +C -0.367210 -2.127321 3.873271 +C -0.249492 -0.816654 4.302729 +C 0.537003 -0.465185 5.377777 +C 1.178030 -1.507390 6.056140 +C 1.034190 -2.848420 5.634069 +C 0.252422 -3.175426 4.519708 +C 4.774438 -2.750735 2.478875 +C 2.876386 -4.146129 1.718818 +H 5.026465 -3.798676 0.067919 +H 3.536312 -3.156570 -0.693716 +H 4.831457 -2.027004 -0.154263 +H 2.309679 -1.651616 2.548509 +H 3.419874 -0.739060 1.523505 +H 1.175621 -2.436267 0.314409 +H 2.153743 -1.179967 -0.485677 +H 1.772397 1.389163 -0.513107 +H 1.866961 1.271122 -2.258732 +H 0.030046 2.997990 -2.487534 +H 0.039139 3.186283 -0.712553 +H 3.205562 4.988633 -0.489069 +H 3.145962 3.205929 -0.335657 +H 1.878622 4.212577 0.444724 +H 0.299992 5.487787 -0.930037 +H 1.663658 6.179991 -1.876167 +H 0.330665 5.320969 -2.721943 +H 3.216786 4.771579 -2.997656 +H 1.944761 3.772217 -3.786013 +H 3.217400 2.994876 -2.774784 +H -2.528502 3.017010 4.300117 +H -4.232421 4.850844 3.944718 +H -5.060190 5.471134 1.724137 +H -4.280940 4.327174 -0.388675 +H -1.959681 -0.853836 -5.807127 +H -1.881174 1.044739 -7.444487 +H -2.224031 3.379274 -6.685480 +H -2.647704 3.879648 -4.267018 +H -1.393424 -5.570972 1.043735 +H -1.636665 -7.277862 -0.763186 +H -1.938417 -6.569849 -3.119606 +H -2.007478 -4.146988 -3.712475 +H 0.634641 0.567872 5.692153 +H 1.776816 -1.284261 6.939871 +H 1.521422 -3.637232 6.206359 +H 0.114040 -4.202873 4.200269 +H 4.308966 -2.676569 3.466148 +H 5.404382 -3.642787 2.417683 +H 5.362359 -1.851416 2.258372 +H 2.104138 -4.270446 0.957197 +H 2.437306 -4.054541 2.712186 +H 3.572413 -4.987823 1.686933 diff --git a/structures_3d/GLUBLISJVJFHQS-UHFFFAOYSA-N.pdb b/structures_3d/GLUBLISJVJFHQS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7888373a1fd1babdda94c0366055194206511d6d --- /dev/null +++ b/structures_3d/GLUBLISJVJFHQS-UHFFFAOYSA-N.pdb @@ -0,0 +1,45 @@ +HETATM 1 C1 UNL 1 -4.860 0.041 -0.606 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.200 1.253 -0.800 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.894 1.420 -0.335 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.237 0.376 0.332 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.911 -0.838 0.519 1.00 0.00 C +HETATM 6 C6 UNL 1 -4.216 -1.004 0.052 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.820 0.557 0.828 1.00 0.00 C +HETATM 8 C8 UNL 1 0.234 -0.067 -0.107 1.00 0.00 C +HETATM 9 C9 UNL 1 1.616 0.570 0.148 1.00 0.00 C +HETATM 10 O1 UNL 1 1.939 1.107 1.202 1.00 0.00 O +HETATM 11 N1 UNL 1 2.491 0.403 -0.911 1.00 0.00 N +HETATM 12 C10 UNL 1 3.913 0.648 -0.730 1.00 0.00 C +HETATM 13 C11 UNL 1 4.587 -0.623 -0.241 1.00 0.00 C +HETATM 14 O2 UNL 1 4.109 -1.749 -0.254 1.00 0.00 O +HETATM 15 O3 UNL 1 5.850 -0.417 0.182 1.00 0.00 O +HETATM 16 N2 UNL 1 0.366 -1.531 0.096 1.00 0.00 N +HETATM 17 H1 UNL 1 -5.876 -0.089 -0.969 1.00 0.00 H +HETATM 18 H2 UNL 1 -4.701 2.068 -1.314 1.00 0.00 H +HETATM 19 H3 UNL 1 -2.394 2.373 -0.494 1.00 0.00 H +HETATM 20 H4 UNL 1 -2.417 -1.665 1.023 1.00 0.00 H +HETATM 21 H5 UNL 1 -4.727 -1.951 0.201 1.00 0.00 H +HETATM 22 H6 UNL 1 -0.736 0.148 1.844 1.00 0.00 H +HETATM 23 H7 UNL 1 -0.628 1.633 0.941 1.00 0.00 H +HETATM 24 H8 UNL 1 -0.037 0.121 -1.153 1.00 0.00 H +HETATM 25 H9 UNL 1 2.231 -0.278 -1.616 1.00 0.00 H +HETATM 26 H10 UNL 1 4.332 0.922 -1.702 1.00 0.00 H +HETATM 27 H11 UNL 1 4.068 1.451 -0.004 1.00 0.00 H +HETATM 28 H12 UNL 1 6.158 -1.301 0.473 1.00 0.00 H +HETATM 29 H13 UNL 1 1.188 -1.878 -0.401 1.00 0.00 H +HETATM 30 H14 UNL 1 0.570 -1.701 1.083 1.00 0.00 H +CONECT 1 2 2 6 17 +CONECT 2 3 18 +CONECT 3 4 4 19 +CONECT 4 5 7 +CONECT 5 6 6 20 +CONECT 6 21 +CONECT 7 8 22 23 +CONECT 8 9 16 24 +CONECT 9 10 10 11 +CONECT 11 12 25 +CONECT 12 13 26 27 +CONECT 13 14 14 15 +CONECT 15 28 +CONECT 16 29 30 +END diff --git a/structures_3d/GLUBLISJVJFHQS-UHFFFAOYSA-N.sdf b/structures_3d/GLUBLISJVJFHQS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5909d48598a07b9e27be1f5d883cae0a457e0a60 --- /dev/null +++ b/structures_3d/GLUBLISJVJFHQS-UHFFFAOYSA-N.sdf @@ -0,0 +1,65 @@ + + RDKit 3D + + 30 30 0 0 0 0 0 0 0 0999 V2000 + -4.8601 0.0413 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1995 1.2527 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8940 1.4202 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2374 0.3764 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9107 -0.8378 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2157 -1.0039 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8199 0.5571 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2338 -0.0666 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6162 0.5704 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9388 1.1071 1.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4913 0.4027 -0.9112 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9132 0.6483 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5873 -0.6234 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1093 -1.7490 -0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8499 -0.4167 0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3663 -1.5312 0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8760 -0.0891 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7013 2.0683 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3943 2.3729 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4168 -1.6654 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7269 -1.9511 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7364 0.1479 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6278 1.6327 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0371 0.1207 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2313 -0.2778 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3319 0.9218 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0683 1.4512 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1583 -1.3007 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1878 -1.8781 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5703 -1.7008 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 8 16 1 0 + 6 1 1 0 + 1 17 1 0 + 2 18 1 0 + 3 19 1 0 + 5 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 11 25 1 0 + 12 26 1 0 + 12 27 1 0 + 15 28 1 0 + 16 29 1 0 + 16 30 1 0 +M END diff --git a/structures_3d/GLUBLISJVJFHQS-UHFFFAOYSA-N.xyz b/structures_3d/GLUBLISJVJFHQS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1ddf0cc5b7e9baf3d92d61ad013983cb21f9d0ee --- /dev/null +++ b/structures_3d/GLUBLISJVJFHQS-UHFFFAOYSA-N.xyz @@ -0,0 +1,32 @@ +30 + +C -4.860130 0.041277 -0.606480 +C -4.199522 1.252722 -0.800497 +C -2.893976 1.420151 -0.335087 +C -2.237385 0.376426 0.332242 +C -2.910681 -0.837785 0.518636 +C -4.215657 -1.003877 0.052031 +C -0.819936 0.557072 0.827922 +C 0.233787 -0.066625 -0.106546 +C 1.616195 0.570393 0.147563 +O 1.938772 1.107148 1.202378 +N 2.491292 0.402711 -0.911234 +C 3.913183 0.648350 -0.729708 +C 4.587293 -0.623431 -0.241152 +O 4.109323 -1.748967 -0.253988 +O 5.849871 -0.416731 0.181963 +N 0.366273 -1.531237 0.095570 +H -5.876013 -0.089145 -0.969244 +H -4.701292 2.068276 -1.314186 +H -2.394349 2.372872 -0.494475 +H -2.416759 -1.665365 1.023178 +H -4.726857 -1.951094 0.201062 +H -0.736439 0.147883 1.844032 +H -0.627789 1.632719 0.941348 +H -0.037120 0.120724 -1.153038 +H 2.231343 -0.277835 -1.615647 +H 4.331895 0.921791 -1.701582 +H 4.068285 1.451182 -0.003738 +H 6.158312 -1.300697 0.472942 +H 1.187754 -1.878103 -0.401400 +H 0.570329 -1.700806 1.082793 diff --git a/structures_3d/GLUUGHFHXGJENI-UHFFFAOYSA-N.pdb b/structures_3d/GLUUGHFHXGJENI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d28322c9f44bfc9275c3638e4fe71c35a77099b5 --- /dev/null +++ b/structures_3d/GLUUGHFHXGJENI-UHFFFAOYSA-N.pdb @@ -0,0 +1,23 @@ +HETATM 1 N1 UNL 1 0.245 1.421 -0.357 1.00 0.00 N +HETATM 2 C1 UNL 1 1.344 0.476 -0.093 1.00 0.00 C +HETATM 3 C2 UNL 1 0.958 -0.991 -0.377 1.00 0.00 C +HETATM 4 N2 UNL 1 -0.245 -1.421 0.357 1.00 0.00 N +HETATM 5 C3 UNL 1 -1.344 -0.476 0.093 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.958 0.991 0.377 1.00 0.00 C +HETATM 7 H1 UNL 1 0.031 1.378 -1.354 1.00 0.00 H +HETATM 8 H2 UNL 1 2.202 0.752 -0.717 1.00 0.00 H +HETATM 9 H3 UNL 1 1.666 0.581 0.950 1.00 0.00 H +HETATM 10 H4 UNL 1 0.792 -1.131 -1.453 1.00 0.00 H +HETATM 11 H5 UNL 1 1.792 -1.645 -0.100 1.00 0.00 H +HETATM 12 H6 UNL 1 -0.031 -1.378 1.354 1.00 0.00 H +HETATM 13 H7 UNL 1 -2.202 -0.752 0.717 1.00 0.00 H +HETATM 14 H8 UNL 1 -1.666 -0.581 -0.950 1.00 0.00 H +HETATM 15 H9 UNL 1 -1.792 1.645 0.100 1.00 0.00 H +HETATM 16 H10 UNL 1 -0.792 1.131 1.453 1.00 0.00 H +CONECT 1 2 6 7 +CONECT 2 3 8 9 +CONECT 3 4 10 11 +CONECT 4 5 12 +CONECT 5 6 13 14 +CONECT 6 15 16 +END diff --git a/structures_3d/GLUUGHFHXGJENI-UHFFFAOYSA-N.sdf b/structures_3d/GLUUGHFHXGJENI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..03db501f869c1b1a1c74965b6e57a5607d56e25e --- /dev/null +++ b/structures_3d/GLUUGHFHXGJENI-UHFFFAOYSA-N.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.2449 1.4215 -0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3442 0.4764 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9580 -0.9912 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2449 -1.4215 0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3442 -0.4764 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9580 0.9912 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0314 1.3782 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2019 0.7523 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6661 0.5814 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7921 -1.1311 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7919 -1.6454 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0314 -1.3782 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2019 -0.7523 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6661 -0.5814 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7919 1.6454 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7921 1.1311 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 1 1 0 + 1 7 1 0 + 2 8 1 0 + 2 9 1 0 + 3 10 1 0 + 3 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 6 15 1 0 + 6 16 1 0 +M END diff --git a/structures_3d/GLUUGHFHXGJENI-UHFFFAOYSA-N.xyz b/structures_3d/GLUUGHFHXGJENI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f00e3208282180fd3be55cd826bcde9718ebe2cb --- /dev/null +++ b/structures_3d/GLUUGHFHXGJENI-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +N 0.244918 1.421474 -0.357025 +C 1.344228 0.476371 -0.093279 +C 0.958030 -0.991206 -0.377181 +N -0.244919 -1.421478 0.357017 +C -1.344228 -0.476369 0.093283 +C -0.958028 0.991209 0.377180 +H 0.031421 1.378188 -1.354445 +H 2.201941 0.752257 -0.716594 +H 1.666110 0.581426 0.950240 +H 0.792138 -1.131140 -1.452578 +H 1.791875 -1.645362 -0.099528 +H -0.031421 -1.378209 1.354439 +H -2.201940 -0.752255 0.716598 +H -1.666119 -0.581418 -0.950234 +H -1.791873 1.645367 0.099529 +H -0.792133 1.131146 1.452578 diff --git a/structures_3d/GMFGKKSHVIHUOO-UHFFFAOYSA-Q.pdb b/structures_3d/GMFGKKSHVIHUOO-UHFFFAOYSA-Q.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9140abb8b461738055c1d94759e318822123ef4b --- /dev/null +++ b/structures_3d/GMFGKKSHVIHUOO-UHFFFAOYSA-Q.pdb @@ -0,0 +1,187 @@ +HETATM 1 N1 UNL 1 3.881 3.732 1.895 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 3.131 2.938 2.891 1.00 0.00 C +HETATM 3 C2 UNL 1 1.634 3.260 2.811 1.00 0.00 C +HETATM 4 C3 UNL 1 0.947 2.724 1.540 1.00 0.00 C +HETATM 5 C4 UNL 1 0.587 1.238 1.658 1.00 0.00 C +HETATM 6 C5 UNL 1 0.042 0.566 0.373 1.00 0.00 C +HETATM 7 C6 UNL 1 1.225 0.111 -0.519 1.00 0.00 C +HETATM 8 O1 UNL 1 1.882 -0.877 -0.162 1.00 0.00 O +HETATM 9 N2 UNL 1 1.706 0.860 -1.571 1.00 0.00 N +HETATM 10 C7 UNL 1 1.146 2.077 -2.140 1.00 0.00 C +HETATM 11 C8 UNL 1 2.197 2.524 -3.144 1.00 0.00 C +HETATM 12 C9 UNL 1 2.627 1.195 -3.747 1.00 0.00 C +HETATM 13 C10 UNL 1 2.672 0.249 -2.521 1.00 0.00 C +HETATM 14 C11 UNL 1 4.150 0.054 -2.077 1.00 0.00 C +HETATM 15 O2 UNL 1 5.037 -0.063 -2.927 1.00 0.00 O +HETATM 16 N3 UNL 1 4.353 -0.171 -0.730 1.00 0.00 N +HETATM 17 C12 UNL 1 5.612 -0.284 -0.177 1.00 0.00 C +HETATM 18 O3 UNL 1 6.622 0.188 -0.708 1.00 0.00 O +HETATM 19 C13 UNL 1 5.719 -0.871 1.257 1.00 0.00 C +HETATM 20 N4 UNL 1 5.710 0.203 2.306 1.00 0.00 N +HETATM 21 C14 UNL 1 6.974 1.011 2.409 1.00 0.00 C +HETATM 22 C15 UNL 1 7.048 2.111 1.325 1.00 0.00 C +HETATM 23 O4 UNL 1 6.046 2.782 1.036 1.00 0.00 O +HETATM 24 N5 UNL 1 8.237 2.411 0.753 1.00 0.00 N +HETATM 25 C16 UNL 1 8.282 0.351 2.913 1.00 0.00 C +HETATM 26 C17 UNL 1 8.864 -0.883 2.262 1.00 0.00 C +HETATM 27 C18 UNL 1 9.103 -2.016 3.060 1.00 0.00 C +HETATM 28 C19 UNL 1 9.672 -3.170 2.515 1.00 0.00 C +HETATM 29 C20 UNL 1 10.017 -3.194 1.171 1.00 0.00 C +HETATM 30 C21 UNL 1 9.790 -2.093 0.360 1.00 0.00 C +HETATM 31 C22 UNL 1 9.224 -0.936 0.907 1.00 0.00 C +HETATM 32 O5 UNL 1 10.583 -4.336 0.685 1.00 0.00 O +HETATM 33 C23 UNL 1 4.689 -1.967 1.590 1.00 0.00 C +HETATM 34 C24 UNL 1 4.786 -3.199 0.748 1.00 0.00 C +HETATM 35 N6 UNL 1 3.739 -4.095 0.739 1.00 0.00 N +HETATM 36 C25 UNL 1 4.140 -5.105 -0.004 1.00 0.00 C +HETATM 37 N7 UNL 1 5.390 -4.887 -0.510 1.00 0.00 N +HETATM 38 C26 UNL 1 5.813 -3.668 -0.043 1.00 0.00 C +HETATM 39 N8 UNL 1 -1.054 1.273 -0.295 1.00 0.00 N +HETATM 40 C27 UNL 1 -2.285 1.367 0.331 1.00 0.00 C +HETATM 41 O6 UNL 1 -2.467 1.097 1.521 1.00 0.00 O +HETATM 42 C28 UNL 1 -3.446 1.888 -0.551 1.00 0.00 C +HETATM 43 N9 UNL 1 -4.641 1.202 -0.054 1.00 0.00 N +HETATM 44 C29 UNL 1 -5.207 0.172 -0.770 1.00 0.00 C +HETATM 45 O7 UNL 1 -4.953 0.011 -1.972 1.00 0.00 O +HETATM 46 C30 UNL 1 -6.171 -0.769 0.003 1.00 0.00 C +HETATM 47 C31 UNL 1 -7.521 -0.136 0.416 1.00 0.00 C +HETATM 48 C32 UNL 1 -7.370 0.947 1.484 1.00 0.00 C +HETATM 49 C33 UNL 1 -8.316 0.404 -0.777 1.00 0.00 C +HETATM 50 N10 UNL 1 -6.375 -1.942 -0.860 1.00 0.00 N +HETATM 51 C34 UNL 1 -6.807 -3.158 -0.402 1.00 0.00 C +HETATM 52 O8 UNL 1 -7.051 -3.389 0.782 1.00 0.00 O +HETATM 53 C35 UNL 1 -6.900 -4.251 -1.471 1.00 0.00 C +HETATM 54 N11 UNL 1 -7.692 -5.370 -0.962 1.00 0.00 N +HETATM 55 C36 UNL 1 -9.006 -5.532 -1.340 1.00 0.00 C +HETATM 56 O9 UNL 1 -9.544 -4.889 -2.239 1.00 0.00 O +HETATM 57 C37 UNL 1 -9.751 -6.692 -0.689 1.00 0.00 C +HETATM 58 N12 UNL 1 -9.961 -7.783 -1.697 1.00 0.00 N1+ +HETATM 59 C38 UNL 1 -3.537 3.412 -0.404 1.00 0.00 C +HETATM 60 C39 UNL 1 -4.378 4.131 -1.476 1.00 0.00 C +HETATM 61 C40 UNL 1 -5.890 3.940 -1.330 1.00 0.00 C +HETATM 62 C41 UNL 1 -6.715 4.774 -2.312 1.00 0.00 C +HETATM 63 N13 UNL 1 -6.681 6.213 -1.949 1.00 0.00 N1+ +HETATM 64 H1 UNL 1 4.119 4.678 2.205 1.00 0.00 H +HETATM 65 H2 UNL 1 4.798 3.277 1.672 1.00 0.00 H +HETATM 66 H3 UNL 1 3.420 3.805 0.979 1.00 0.00 H +HETATM 67 H4 UNL 1 3.331 1.880 2.696 1.00 0.00 H +HETATM 68 H5 UNL 1 3.532 3.200 3.875 1.00 0.00 H +HETATM 69 H6 UNL 1 1.506 4.350 2.848 1.00 0.00 H +HETATM 70 H7 UNL 1 1.133 2.846 3.697 1.00 0.00 H +HETATM 71 H8 UNL 1 1.583 2.891 0.670 1.00 0.00 H +HETATM 72 H9 UNL 1 0.022 3.298 1.390 1.00 0.00 H +HETATM 73 H10 UNL 1 1.469 0.676 1.998 1.00 0.00 H +HETATM 74 H11 UNL 1 -0.154 1.129 2.460 1.00 0.00 H +HETATM 75 H12 UNL 1 -0.414 -0.388 0.683 1.00 0.00 H +HETATM 76 H13 UNL 1 0.935 2.824 -1.374 1.00 0.00 H +HETATM 77 H14 UNL 1 0.221 1.819 -2.669 1.00 0.00 H +HETATM 78 H15 UNL 1 1.799 3.226 -3.876 1.00 0.00 H +HETATM 79 H16 UNL 1 3.047 2.986 -2.627 1.00 0.00 H +HETATM 80 H17 UNL 1 1.871 0.844 -4.463 1.00 0.00 H +HETATM 81 H18 UNL 1 3.578 1.301 -4.281 1.00 0.00 H +HETATM 82 H19 UNL 1 2.299 -0.748 -2.804 1.00 0.00 H +HETATM 83 H20 UNL 1 3.562 -0.610 -0.260 1.00 0.00 H +HETATM 84 H21 UNL 1 6.676 -1.384 1.286 1.00 0.00 H +HETATM 85 H22 UNL 1 5.620 -0.288 3.205 1.00 0.00 H +HETATM 86 H23 UNL 1 6.735 1.658 3.272 1.00 0.00 H +HETATM 87 H24 UNL 1 8.246 3.036 -0.045 1.00 0.00 H +HETATM 88 H25 UNL 1 9.104 1.916 0.941 1.00 0.00 H +HETATM 89 H26 UNL 1 9.082 1.104 2.940 1.00 0.00 H +HETATM 90 H27 UNL 1 8.108 0.111 3.970 1.00 0.00 H +HETATM 91 H28 UNL 1 8.857 -2.021 4.122 1.00 0.00 H +HETATM 92 H29 UNL 1 9.861 -4.039 3.140 1.00 0.00 H +HETATM 93 H30 UNL 1 10.034 -2.120 -0.697 1.00 0.00 H +HETATM 94 H31 UNL 1 9.039 -0.111 0.232 1.00 0.00 H +HETATM 95 H32 UNL 1 10.969 -4.150 -0.184 1.00 0.00 H +HETATM 96 H33 UNL 1 3.662 -1.578 1.552 1.00 0.00 H +HETATM 97 H34 UNL 1 4.844 -2.288 2.632 1.00 0.00 H +HETATM 98 H35 UNL 1 3.581 -6.013 -0.212 1.00 0.00 H +HETATM 99 H36 UNL 1 5.915 -5.528 -1.094 1.00 0.00 H +HETATM 100 H37 UNL 1 6.786 -3.273 -0.305 1.00 0.00 H +HETATM 101 H38 UNL 1 -1.130 1.081 -1.288 1.00 0.00 H +HETATM 102 H39 UNL 1 -3.247 1.618 -1.596 1.00 0.00 H +HETATM 103 H40 UNL 1 -4.657 1.097 0.961 1.00 0.00 H +HETATM 104 H41 UNL 1 -5.641 -1.123 0.896 1.00 0.00 H +HETATM 105 H42 UNL 1 -8.131 -0.928 0.866 1.00 0.00 H +HETATM 106 H43 UNL 1 -8.346 1.199 1.915 1.00 0.00 H +HETATM 107 H44 UNL 1 -6.948 1.874 1.080 1.00 0.00 H +HETATM 108 H45 UNL 1 -6.733 0.602 2.306 1.00 0.00 H +HETATM 109 H46 UNL 1 -9.285 0.797 -0.452 1.00 0.00 H +HETATM 110 H47 UNL 1 -7.782 1.212 -1.291 1.00 0.00 H +HETATM 111 H48 UNL 1 -8.514 -0.385 -1.512 1.00 0.00 H +HETATM 112 H49 UNL 1 -6.168 -1.811 -1.849 1.00 0.00 H +HETATM 113 H50 UNL 1 -5.892 -4.630 -1.659 1.00 0.00 H +HETATM 114 H51 UNL 1 -7.331 -3.852 -2.394 1.00 0.00 H +HETATM 115 H52 UNL 1 -7.443 -5.636 -0.013 1.00 0.00 H +HETATM 116 H53 UNL 1 -9.190 -7.123 0.148 1.00 0.00 H +HETATM 117 H54 UNL 1 -10.740 -6.364 -0.350 1.00 0.00 H +HETATM 118 H55 UNL 1 -10.434 -7.388 -2.526 1.00 0.00 H +HETATM 119 H56 UNL 1 -10.538 -8.553 -1.339 1.00 0.00 H +HETATM 120 H57 UNL 1 -9.055 -8.163 -2.011 1.00 0.00 H +HETATM 121 H58 UNL 1 -2.520 3.828 -0.464 1.00 0.00 H +HETATM 122 H59 UNL 1 -3.907 3.678 0.592 1.00 0.00 H +HETATM 123 H60 UNL 1 -4.142 5.203 -1.410 1.00 0.00 H +HETATM 124 H61 UNL 1 -4.062 3.801 -2.478 1.00 0.00 H +HETATM 125 H62 UNL 1 -6.195 4.162 -0.305 1.00 0.00 H +HETATM 126 H63 UNL 1 -6.130 2.886 -1.515 1.00 0.00 H +HETATM 127 H64 UNL 1 -6.344 4.686 -3.336 1.00 0.00 H +HETATM 128 H65 UNL 1 -7.769 4.475 -2.283 1.00 0.00 H +HETATM 129 H66 UNL 1 -7.039 6.378 -1.000 1.00 0.00 H +HETATM 130 H67 UNL 1 -5.742 6.618 -2.016 1.00 0.00 H +HETATM 131 H68 UNL 1 -7.284 6.758 -2.584 1.00 0.00 H +CONECT 1 2 64 65 66 +CONECT 2 3 67 68 +CONECT 3 4 69 70 +CONECT 4 5 71 72 +CONECT 5 6 73 74 +CONECT 6 7 39 75 +CONECT 7 8 8 9 +CONECT 9 10 13 +CONECT 10 11 76 77 +CONECT 11 12 78 79 +CONECT 12 13 80 81 +CONECT 13 14 82 +CONECT 14 15 15 16 +CONECT 16 17 83 +CONECT 17 18 18 19 +CONECT 19 20 33 84 +CONECT 20 21 85 +CONECT 21 22 25 86 +CONECT 22 23 23 24 +CONECT 24 87 88 +CONECT 25 26 89 90 +CONECT 26 27 31 31 +CONECT 27 28 28 91 +CONECT 28 29 92 +CONECT 29 30 30 32 +CONECT 30 31 93 +CONECT 31 94 +CONECT 32 95 +CONECT 33 34 96 97 +CONECT 34 35 38 38 +CONECT 35 36 36 +CONECT 36 37 98 +CONECT 37 38 99 +CONECT 38 100 +CONECT 39 40 101 +CONECT 40 41 41 42 +CONECT 42 43 59 102 +CONECT 43 44 103 +CONECT 44 45 45 46 +CONECT 46 47 50 104 +CONECT 47 48 49 105 +CONECT 48 106 107 108 +CONECT 49 109 110 111 +CONECT 50 51 112 +CONECT 51 52 52 53 +CONECT 53 54 113 114 +CONECT 54 55 115 +CONECT 55 56 56 57 +CONECT 57 58 116 117 +CONECT 58 118 119 120 +CONECT 59 60 121 122 +CONECT 60 61 123 124 +CONECT 61 62 125 126 +CONECT 62 63 127 128 +CONECT 63 129 130 131 +END diff --git a/structures_3d/GMFGKKSHVIHUOO-UHFFFAOYSA-Q.sdf b/structures_3d/GMFGKKSHVIHUOO-UHFFFAOYSA-Q.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b5db14feacec713747d535f68f239b480e2a649e --- /dev/null +++ b/structures_3d/GMFGKKSHVIHUOO-UHFFFAOYSA-Q.sdf @@ -0,0 +1,270 @@ + + RDKit 3D + +131133 0 0 0 0 0 0 0 0999 V2000 + 3.8807 3.7324 1.8952 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1308 2.9377 2.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6345 3.2601 2.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9466 2.7237 1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5875 1.2377 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0424 0.5665 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2251 0.1105 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8817 -0.8775 -0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7058 0.8596 -1.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1461 2.0771 -2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1968 2.5239 -3.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6272 1.1946 -3.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6724 0.2489 -2.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1504 0.0538 -2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0368 -0.0626 -2.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3529 -0.1706 -0.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6116 -0.2844 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6222 0.1883 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7193 -0.8707 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7100 0.2033 2.3059 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9743 1.0107 2.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0484 2.1110 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0461 2.7818 1.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2371 2.4105 0.7525 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2825 0.3512 2.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8645 -0.8827 2.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1029 -2.0159 3.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6718 -3.1701 2.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0173 -3.1936 1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7896 -2.0935 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2245 -0.9359 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5829 -4.3364 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6889 -1.9675 1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7859 -3.1994 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7389 -4.0947 0.7392 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1402 -5.1053 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3902 -4.8872 -0.5103 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8129 -3.6679 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0538 1.2732 -0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2847 1.3666 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4670 1.0970 1.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4456 1.8876 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6415 1.2015 -0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2075 0.1725 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9528 0.0106 -1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1711 -0.7691 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5211 -0.1360 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3705 0.9475 1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3156 0.4039 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3747 -1.9418 -0.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8068 -3.1580 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0513 -3.3891 0.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8996 -4.2510 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6921 -5.3701 -0.9616 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0063 -5.5321 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5444 -4.8893 -2.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7515 -6.6925 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9608 -7.7830 -1.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5369 3.4116 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3776 4.1305 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8896 3.9398 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7152 4.7741 -2.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6814 6.2133 -1.9493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1191 4.6780 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7985 3.2769 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4204 3.8054 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3314 1.8804 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5321 3.2003 3.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5065 4.3497 2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1333 2.8457 3.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5829 2.8914 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0223 3.2982 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4694 0.6761 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1545 1.1292 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4136 -0.3883 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9349 2.8235 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2206 1.8192 -2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7985 3.2256 -3.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0472 2.9859 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8708 0.8436 -4.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5783 1.3006 -4.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2993 -0.7477 -2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5619 -0.6096 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6758 -1.3837 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6202 -0.2877 3.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7353 1.6584 3.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2461 3.0362 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1041 1.9160 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0818 1.1041 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1076 0.1112 3.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8571 -2.0208 4.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8608 -4.0394 3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0339 -2.1200 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0391 -0.1112 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9692 -4.1504 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6616 -1.5776 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8437 -2.2884 2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5813 -6.0127 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9154 -5.5275 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7857 -3.2728 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1301 1.0811 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2474 1.6179 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6566 1.0965 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6407 -1.1231 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1305 -0.9281 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3462 1.1991 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9483 1.8738 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7332 0.6020 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2851 0.7972 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7818 1.2119 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5137 -0.3848 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1678 -1.8106 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8917 -4.6297 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3311 -3.8523 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4428 -5.6357 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1897 -7.1235 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7405 -6.3643 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4335 -7.3877 -2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5379 -8.5529 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0547 -8.1628 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5202 3.8277 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9071 3.6778 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1422 5.2032 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0619 3.8015 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1955 4.1620 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1301 2.8865 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3442 4.6858 -3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7688 4.4747 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0393 6.3779 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7418 6.6182 -2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2843 6.7582 -2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 22 24 1 0 + 21 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 29 32 1 0 + 19 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 1 0 + 6 39 1 0 + 39 40 1 0 + 40 41 2 0 + 40 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 2 0 + 44 46 1 0 + 46 47 1 0 + 47 48 1 0 + 47 49 1 0 + 46 50 1 0 + 50 51 1 0 + 51 52 2 0 + 51 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 2 0 + 55 57 1 0 + 57 58 1 0 + 42 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 13 9 1 0 + 31 26 2 0 + 38 34 2 0 + 1 64 1 0 + 1 65 1 0 + 1 66 1 0 + 2 67 1 0 + 2 68 1 0 + 3 69 1 0 + 3 70 1 0 + 4 71 1 0 + 4 72 1 0 + 5 73 1 0 + 5 74 1 0 + 6 75 1 0 + 10 76 1 0 + 10 77 1 0 + 11 78 1 0 + 11 79 1 0 + 12 80 1 0 + 12 81 1 0 + 13 82 1 0 + 16 83 1 0 + 19 84 1 0 + 20 85 1 0 + 21 86 1 0 + 24 87 1 0 + 24 88 1 0 + 25 89 1 0 + 25 90 1 0 + 27 91 1 0 + 28 92 1 0 + 30 93 1 0 + 31 94 1 0 + 32 95 1 0 + 33 96 1 0 + 33 97 1 0 + 36 98 1 0 + 37 99 1 0 + 38100 1 0 + 39101 1 0 + 42102 1 0 + 43103 1 0 + 46104 1 0 + 47105 1 0 + 48106 1 0 + 48107 1 0 + 48108 1 0 + 49109 1 0 + 49110 1 0 + 49111 1 0 + 50112 1 0 + 53113 1 0 + 53114 1 0 + 54115 1 0 + 57116 1 0 + 57117 1 0 + 58118 1 0 + 58119 1 0 + 58120 1 0 + 59121 1 0 + 59122 1 0 + 60123 1 0 + 60124 1 0 + 61125 1 0 + 61126 1 0 + 62127 1 0 + 62128 1 0 + 63129 1 0 + 63130 1 0 + 63131 1 0 +M CHG 3 1 1 58 1 63 1 +M END diff --git a/structures_3d/GMFGKKSHVIHUOO-UHFFFAOYSA-Q.xyz b/structures_3d/GMFGKKSHVIHUOO-UHFFFAOYSA-Q.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c392f47e72097a357512986eec4bd5c339f8055b --- /dev/null +++ b/structures_3d/GMFGKKSHVIHUOO-UHFFFAOYSA-Q.xyz @@ -0,0 +1,133 @@ +131 + +N 3.880666 3.732411 1.895169 +C 3.130808 2.937709 2.891403 +C 1.634469 3.260129 2.810575 +C 0.946569 2.723739 1.540368 +C 0.587489 1.237745 1.657993 +C 0.042421 0.566454 0.372755 +C 1.225134 0.110517 -0.518850 +O 1.881718 -0.877473 -0.162071 +N 1.705826 0.859563 -1.570653 +C 1.146139 2.077056 -2.139680 +C 2.196830 2.523857 -3.144055 +C 2.627217 1.194585 -3.746655 +C 2.672386 0.248856 -2.521071 +C 4.150373 0.053822 -2.076953 +O 5.036849 -0.062561 -2.926861 +N 4.352917 -0.170600 -0.730018 +C 5.611552 -0.284392 -0.177428 +O 6.622204 0.188322 -0.708045 +C 5.719336 -0.870666 1.256669 +N 5.709987 0.203265 2.305895 +C 6.974297 1.010745 2.408648 +C 7.048374 2.111036 1.325345 +O 6.046121 2.781775 1.036165 +N 8.237070 2.410541 0.752537 +C 8.282493 0.351207 2.912538 +C 8.864488 -0.882722 2.262135 +C 9.102931 -2.015927 3.060092 +C 9.671768 -3.170091 2.514977 +C 10.017339 -3.193561 1.170769 +C 9.789625 -2.093486 0.360427 +C 9.224465 -0.935876 0.906912 +O 10.582865 -4.336392 0.685085 +C 4.688905 -1.967495 1.590090 +C 4.785889 -3.199397 0.747584 +N 3.738931 -4.094728 0.739207 +C 4.140212 -5.105309 -0.003900 +N 5.390209 -4.887248 -0.510285 +C 5.812860 -3.667942 -0.043125 +N -1.053796 1.273223 -0.295325 +C -2.284718 1.366612 0.331396 +O -2.466965 1.097037 1.520527 +C -3.445550 1.887557 -0.550775 +N -4.641485 1.201536 -0.054132 +C -5.207471 0.172453 -0.769897 +O -4.952848 0.010600 -1.971984 +C -6.171143 -0.769073 0.002998 +C -7.521131 -0.136002 0.416087 +C -7.370470 0.947497 1.484216 +C -8.315585 0.403922 -0.777340 +N -6.374673 -1.941849 -0.860004 +C -6.806791 -3.158050 -0.401516 +O -7.051265 -3.389088 0.782188 +C -6.899576 -4.251029 -1.470805 +N -7.692077 -5.370113 -0.961565 +C -9.006298 -5.532083 -1.339718 +O -9.544351 -4.889285 -2.239486 +C -9.751469 -6.692478 -0.688505 +N -9.960768 -7.782970 -1.696955 +C -3.536882 3.411591 -0.404003 +C -4.377560 4.130534 -1.476308 +C -5.889573 3.939790 -1.329997 +C -6.715239 4.774144 -2.311913 +N -6.681401 6.213312 -1.949270 +H 4.119134 4.677966 2.204513 +H 4.798462 3.276900 1.672168 +H 3.420390 3.805395 0.979224 +H 3.331379 1.880448 2.696061 +H 3.532126 3.200299 3.874634 +H 1.506473 4.349700 2.848328 +H 1.133301 2.845657 3.696594 +H 1.582912 2.891406 0.669807 +H 0.022289 3.298165 1.389837 +H 1.469442 0.676133 1.998385 +H -0.154476 1.129150 2.459620 +H -0.413601 -0.388280 0.682502 +H 0.934880 2.823505 -1.374235 +H 0.220580 1.819172 -2.668624 +H 1.798526 3.225588 -3.876062 +H 3.047192 2.985890 -2.626730 +H 1.870798 0.843610 -4.462778 +H 3.578279 1.300622 -4.280628 +H 2.299287 -0.747672 -2.804231 +H 3.561945 -0.609614 -0.259943 +H 6.675788 -1.383731 1.286100 +H 5.620182 -0.287696 3.205443 +H 6.735347 1.658355 3.271616 +H 8.246141 3.036245 -0.045045 +H 9.104132 1.916047 0.941004 +H 9.081836 1.104124 2.939759 +H 8.107606 0.111178 3.970182 +H 8.857147 -2.020811 4.122052 +H 9.860757 -4.039411 3.140029 +H 10.033887 -2.120042 -0.696635 +H 9.039128 -0.111211 0.231721 +H 10.969177 -4.150438 -0.184338 +H 3.661644 -1.577628 1.551603 +H 4.843660 -2.288360 2.631890 +H 3.581304 -6.012666 -0.212438 +H 5.915434 -5.527541 -1.093705 +H 6.785746 -3.272826 -0.305470 +H -1.130091 1.081128 -1.288438 +H -3.247441 1.617918 -1.596330 +H -4.656607 1.096519 0.960562 +H -5.640654 -1.123121 0.896237 +H -8.130534 -0.928079 0.865819 +H -8.346239 1.199127 1.915067 +H -6.948318 1.873801 1.079919 +H -6.733156 0.601970 2.305691 +H -9.285122 0.797168 -0.452323 +H -7.781777 1.211857 -1.290784 +H -8.513684 -0.384798 -1.512124 +H -6.167835 -1.810630 -1.849281 +H -5.891709 -4.629742 -1.659439 +H -7.331098 -3.852290 -2.393760 +H -7.442822 -5.635710 -0.013495 +H -9.189670 -7.123494 0.148445 +H -10.740465 -6.364328 -0.350421 +H -10.433542 -7.387662 -2.526218 +H -10.537880 -8.552946 -1.338603 +H -9.054740 -8.162831 -2.010656 +H -2.520242 3.827675 -0.464500 +H -3.907140 3.677802 0.592397 +H -4.142183 5.203158 -1.409963 +H -4.061938 3.801451 -2.477908 +H -6.195491 4.162014 -0.304508 +H -6.130113 2.886484 -1.514579 +H -6.344182 4.685761 -3.336132 +H -7.768829 4.474656 -2.282798 +H -7.039291 6.377902 -1.000118 +H -5.741750 6.618170 -2.015577 +H -7.284344 6.758188 -2.583708 diff --git a/structures_3d/GMGXYJBQCBDVDN-UHFFFAOYSA-N.pdb b/structures_3d/GMGXYJBQCBDVDN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..02f1f836d818402958ff998a2cb768d6a45fa061 --- /dev/null +++ b/structures_3d/GMGXYJBQCBDVDN-UHFFFAOYSA-N.pdb @@ -0,0 +1,75 @@ +HETATM 1 C1 UNL 1 -4.989 -0.181 -0.357 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.635 -1.385 -0.654 1.00 0.00 C +HETATM 3 C3 UNL 1 -7.028 -1.411 -0.752 1.00 0.00 C +HETATM 4 C4 UNL 1 -7.776 -0.241 -0.569 1.00 0.00 C +HETATM 5 C5 UNL 1 -7.117 0.955 -0.259 1.00 0.00 C +HETATM 6 C6 UNL 1 -5.724 0.992 -0.156 1.00 0.00 C +HETATM 7 C7 UNL 1 -9.277 -0.281 -0.645 1.00 0.00 C +HETATM 8 N1 UNL 1 -3.542 -0.149 -0.253 1.00 0.00 N1+ +HETATM 9 C8 UNL 1 -2.941 0.606 0.700 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.549 0.647 0.816 1.00 0.00 C +HETATM 11 C10 UNL 1 -0.736 -0.087 -0.053 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.384 -0.853 -1.026 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.779 -0.873 -1.109 1.00 0.00 C +HETATM 14 C13 UNL 1 0.736 -0.055 0.052 1.00 0.00 C +HETATM 15 C14 UNL 1 1.390 -0.314 1.260 1.00 0.00 C +HETATM 16 C15 UNL 1 2.785 -0.281 1.340 1.00 0.00 C +HETATM 17 N2 UNL 1 3.542 0.008 0.252 1.00 0.00 N1+ +HETATM 18 C16 UNL 1 2.935 0.266 -0.933 1.00 0.00 C +HETATM 19 C17 UNL 1 1.543 0.237 -1.052 1.00 0.00 C +HETATM 20 C18 UNL 1 4.989 0.040 0.356 1.00 0.00 C +HETATM 21 C19 UNL 1 5.648 -0.908 1.146 1.00 0.00 C +HETATM 22 C20 UNL 1 7.041 -0.873 1.241 1.00 0.00 C +HETATM 23 C21 UNL 1 7.776 0.109 0.566 1.00 0.00 C +HETATM 24 C22 UNL 1 7.104 1.044 -0.232 1.00 0.00 C +HETATM 25 C23 UNL 1 5.712 1.017 -0.338 1.00 0.00 C +HETATM 26 C24 UNL 1 9.277 0.123 0.648 1.00 0.00 C +HETATM 27 H1 UNL 1 -5.100 -2.323 -0.773 1.00 0.00 H +HETATM 28 H2 UNL 1 -7.537 -2.352 -0.966 1.00 0.00 H +HETATM 29 H3 UNL 1 -7.693 1.868 -0.106 1.00 0.00 H +HETATM 30 H4 UNL 1 -5.255 1.950 0.045 1.00 0.00 H +HETATM 31 H5 UNL 1 -9.695 -0.501 0.342 1.00 0.00 H +HETATM 32 H6 UNL 1 -9.676 0.677 -0.994 1.00 0.00 H +HETATM 33 H7 UNL 1 -9.611 -1.049 -1.351 1.00 0.00 H +HETATM 34 H8 UNL 1 -3.571 1.152 1.398 1.00 0.00 H +HETATM 35 H9 UNL 1 -1.113 1.269 1.597 1.00 0.00 H +HETATM 36 H10 UNL 1 -0.815 -1.453 -1.735 1.00 0.00 H +HETATM 37 H11 UNL 1 -3.279 -1.445 -1.887 1.00 0.00 H +HETATM 38 H12 UNL 1 0.826 -0.552 2.161 1.00 0.00 H +HETATM 39 H13 UNL 1 3.289 -0.451 2.288 1.00 0.00 H +HETATM 40 H14 UNL 1 3.561 0.461 -1.801 1.00 0.00 H +HETATM 41 H15 UNL 1 1.102 0.453 -2.025 1.00 0.00 H +HETATM 42 H16 UNL 1 5.123 -1.706 1.662 1.00 0.00 H +HETATM 43 H17 UNL 1 7.559 -1.621 1.842 1.00 0.00 H +HETATM 44 H18 UNL 1 7.671 1.805 -0.768 1.00 0.00 H +HETATM 45 H19 UNL 1 5.233 1.787 -0.934 1.00 0.00 H +HETATM 46 H20 UNL 1 9.700 -0.500 -0.146 1.00 0.00 H +HETATM 47 H21 UNL 1 9.664 1.142 0.545 1.00 0.00 H +HETATM 48 H22 UNL 1 9.618 -0.257 1.617 1.00 0.00 H +CONECT 1 2 6 6 8 +CONECT 2 3 3 27 +CONECT 3 4 28 +CONECT 4 5 5 7 +CONECT 5 6 29 +CONECT 6 30 +CONECT 7 31 32 33 +CONECT 8 9 9 13 +CONECT 9 10 34 +CONECT 10 11 11 35 +CONECT 11 12 14 +CONECT 12 13 13 36 +CONECT 13 37 +CONECT 14 15 15 19 +CONECT 15 16 38 +CONECT 16 17 17 39 +CONECT 17 18 20 +CONECT 18 19 19 40 +CONECT 19 41 +CONECT 20 21 25 25 +CONECT 21 22 22 42 +CONECT 22 23 43 +CONECT 23 24 24 26 +CONECT 24 25 44 +CONECT 25 45 +CONECT 26 46 47 48 +END diff --git a/structures_3d/GMGXYJBQCBDVDN-UHFFFAOYSA-N.sdf b/structures_3d/GMGXYJBQCBDVDN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..88110d55172c29e1efbddc4bb33ddeb341f8a66f --- /dev/null +++ b/structures_3d/GMGXYJBQCBDVDN-UHFFFAOYSA-N.sdf @@ -0,0 +1,105 @@ + + RDKit 3D + + 48 51 0 0 0 0 0 0 0 0999 V2000 + -4.9894 -0.1809 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6351 -1.3855 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0281 -1.4110 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7758 -0.2410 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1166 0.9551 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7241 0.9919 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2771 -0.2813 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 -0.1490 -0.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9411 0.6055 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5490 0.6466 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7362 -0.0871 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3845 -0.8531 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7794 -0.8735 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7362 -0.0546 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3904 -0.3135 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7852 -0.2806 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5416 0.0077 0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9352 0.2657 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5430 0.2368 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9894 0.0403 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6475 -0.9080 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0405 -0.8730 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7757 0.1091 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1041 1.0439 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7116 1.0166 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2772 0.1225 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1002 -2.3229 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5371 -2.3515 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6935 1.8679 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2552 1.9505 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6950 -0.5011 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6756 0.6771 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6111 -1.0486 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5707 1.1519 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1131 1.2691 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8152 -1.4535 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2791 -1.4448 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8260 -0.5516 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2893 -0.4505 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5605 0.4607 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1022 0.4526 -2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1228 -1.7059 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5593 -1.6211 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6713 1.8055 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2326 1.7872 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6999 -0.5003 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6642 1.1417 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6179 -0.2575 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 4 7 1 0 + 1 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 17 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 23 26 1 0 + 6 1 2 0 + 13 8 1 0 + 19 14 1 0 + 25 20 2 0 + 2 27 1 0 + 3 28 1 0 + 5 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 7 33 1 0 + 9 34 1 0 + 10 35 1 0 + 12 36 1 0 + 13 37 1 0 + 15 38 1 0 + 16 39 1 0 + 18 40 1 0 + 19 41 1 0 + 21 42 1 0 + 22 43 1 0 + 24 44 1 0 + 25 45 1 0 + 26 46 1 0 + 26 47 1 0 + 26 48 1 0 +M CHG 2 8 1 17 1 +M END diff --git a/structures_3d/GMGXYJBQCBDVDN-UHFFFAOYSA-N.xyz b/structures_3d/GMGXYJBQCBDVDN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e402434965af1a8593707eb6e5b3e73f838db45f --- /dev/null +++ b/structures_3d/GMGXYJBQCBDVDN-UHFFFAOYSA-N.xyz @@ -0,0 +1,50 @@ +48 + +C -4.989438 -0.180883 -0.357096 +C -5.635054 -1.385461 -0.653938 +C -7.028133 -1.410981 -0.751831 +C -7.775768 -0.241016 -0.569112 +C -7.116586 0.955115 -0.259200 +C -5.724131 0.991899 -0.155618 +C -9.277086 -0.281254 -0.645327 +N -3.541591 -0.149012 -0.253045 +C -2.941078 0.605504 0.699864 +C -1.549017 0.646558 0.816095 +C -0.736216 -0.087148 -0.052906 +C -1.384476 -0.853120 -1.026123 +C -2.779371 -0.873488 -1.108743 +C 0.736197 -0.054569 0.052082 +C 1.390404 -0.313524 1.259999 +C 2.785229 -0.280553 1.339719 +N 3.541566 0.007719 0.252098 +C 2.935178 0.265720 -0.932668 +C 1.543048 0.236773 -1.051660 +C 4.989407 0.040256 0.355979 +C 5.647522 -0.907989 1.145698 +C 7.040549 -0.873026 1.241384 +C 7.775686 0.109062 0.565926 +C 7.104126 1.043873 -0.231842 +C 5.711616 1.016579 -0.337559 +C 9.277163 0.122528 0.648203 +H -5.100243 -2.322884 -0.773360 +H -7.537074 -2.351502 -0.965907 +H -7.693493 1.867916 -0.106211 +H -5.255151 1.950467 0.044760 +H -9.694965 -0.501143 0.341820 +H -9.675566 0.677111 -0.994425 +H -9.611150 -1.048640 -1.351484 +H -3.570725 1.151908 1.398082 +H -1.113082 1.269117 1.597134 +H -0.815244 -1.453481 -1.735471 +H -3.279114 -1.444805 -1.887487 +H 0.826037 -0.551610 2.161353 +H 3.289284 -0.450529 2.288205 +H 3.560528 0.460738 -1.800673 +H 1.102248 0.452576 -2.024679 +H 5.122780 -1.705904 1.662446 +H 7.559298 -1.621056 1.842031 +H 7.671311 1.805483 -0.768208 +H 5.232586 1.787247 -0.933838 +H 9.699880 -0.500289 -0.146048 +H 9.664176 1.141652 0.544563 +H 9.617932 -0.257493 1.617017 diff --git a/structures_3d/GNIDSOFZAKMQAO-VIFPVBQESA-N.pdb b/structures_3d/GNIDSOFZAKMQAO-VIFPVBQESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a7e8727f8d5d9fcf200beef51819855516b26cc7 --- /dev/null +++ b/structures_3d/GNIDSOFZAKMQAO-VIFPVBQESA-N.pdb @@ -0,0 +1,46 @@ +HETATM 1 C1 UNL 1 5.022 -0.432 -0.495 1.00 0.00 C +HETATM 2 C2 UNL 1 4.566 0.674 0.220 1.00 0.00 C +HETATM 3 C3 UNL 1 3.297 0.656 0.801 1.00 0.00 C +HETATM 4 C4 UNL 1 2.475 -0.474 0.679 1.00 0.00 C +HETATM 5 C5 UNL 1 2.939 -1.575 -0.053 1.00 0.00 C +HETATM 6 C6 UNL 1 4.209 -1.555 -0.634 1.00 0.00 C +HETATM 7 C7 UNL 1 1.098 -0.486 1.290 1.00 0.00 C +HETATM 8 O1 UNL 1 0.190 0.064 0.333 1.00 0.00 O +HETATM 9 C8 UNL 1 -1.091 0.098 0.760 1.00 0.00 C +HETATM 10 O2 UNL 1 -1.492 -0.297 1.843 1.00 0.00 O +HETATM 11 N1 UNL 1 -1.869 0.629 -0.224 1.00 0.00 N +HETATM 12 C9 UNL 1 -3.328 0.480 -0.180 1.00 0.00 C +HETATM 13 C10 UNL 1 -3.993 1.652 -0.903 1.00 0.00 C +HETATM 14 O3 UNL 1 -3.640 2.893 -0.288 1.00 0.00 O +HETATM 15 C11 UNL 1 -3.795 -0.819 -0.834 1.00 0.00 C +HETATM 16 O4 UNL 1 -4.946 -1.221 -0.893 1.00 0.00 O +HETATM 17 O5 UNL 1 -2.808 -1.525 -1.429 1.00 0.00 O +HETATM 18 H1 UNL 1 6.010 -0.416 -0.949 1.00 0.00 H +HETATM 19 H2 UNL 1 5.198 1.553 0.322 1.00 0.00 H +HETATM 20 H3 UNL 1 2.951 1.530 1.349 1.00 0.00 H +HETATM 21 H4 UNL 1 2.312 -2.455 -0.177 1.00 0.00 H +HETATM 22 H5 UNL 1 4.562 -2.415 -1.197 1.00 0.00 H +HETATM 23 H6 UNL 1 0.809 -1.514 1.542 1.00 0.00 H +HETATM 24 H7 UNL 1 1.091 0.114 2.209 1.00 0.00 H +HETATM 25 H8 UNL 1 -1.417 0.600 -1.130 1.00 0.00 H +HETATM 26 H9 UNL 1 -3.634 0.458 0.872 1.00 0.00 H +HETATM 27 H10 UNL 1 -5.084 1.566 -0.881 1.00 0.00 H +HETATM 28 H11 UNL 1 -3.682 1.699 -1.952 1.00 0.00 H +HETATM 29 H12 UNL 1 -2.689 2.845 -0.077 1.00 0.00 H +HETATM 30 H13 UNL 1 -3.261 -2.325 -1.774 1.00 0.00 H +CONECT 1 2 2 6 18 +CONECT 2 3 19 +CONECT 3 4 4 20 +CONECT 4 5 7 +CONECT 5 6 6 21 +CONECT 6 22 +CONECT 7 8 23 24 +CONECT 8 9 +CONECT 9 10 10 11 +CONECT 11 12 25 +CONECT 12 13 15 26 +CONECT 13 14 27 28 +CONECT 14 29 +CONECT 15 16 16 17 +CONECT 17 30 +END diff --git a/structures_3d/GNIDSOFZAKMQAO-VIFPVBQESA-N.sdf b/structures_3d/GNIDSOFZAKMQAO-VIFPVBQESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..56a240a2f5ddbcbccece0d4e902f5ac0678dd76f --- /dev/null +++ b/structures_3d/GNIDSOFZAKMQAO-VIFPVBQESA-N.sdf @@ -0,0 +1,65 @@ + + RDKit 3D + + 30 30 0 0 0 0 0 0 0 0999 V2000 + 5.0219 -0.4317 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5659 0.6741 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2971 0.6559 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4754 -0.4736 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9393 -1.5752 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2085 -1.5549 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0981 -0.4859 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1899 0.0642 0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0910 0.0982 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4916 -0.2965 1.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8694 0.6290 -0.2242 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3282 0.4798 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9927 1.6521 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6402 2.8930 -0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7947 -0.8194 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9465 -1.2207 -0.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8077 -1.5254 -1.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0096 -0.4164 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1975 1.5527 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9509 1.5296 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3123 -2.4554 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5618 -2.4148 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8093 -1.5140 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0915 0.1138 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4172 0.5997 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6344 0.4575 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0839 1.5656 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6817 1.6986 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6890 2.8446 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2607 -2.3246 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 12 15 1 0 + 15 16 2 0 + 15 17 1 0 + 6 1 1 0 + 1 18 1 0 + 2 19 1 0 + 3 20 1 0 + 5 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 11 25 1 0 + 12 26 1 0 + 13 27 1 0 + 13 28 1 0 + 14 29 1 0 + 17 30 1 0 +M END diff --git a/structures_3d/GNIDSOFZAKMQAO-VIFPVBQESA-N.xyz b/structures_3d/GNIDSOFZAKMQAO-VIFPVBQESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..874c3771c6dd92ebb9939ffa4b330bee71114cb1 --- /dev/null +++ b/structures_3d/GNIDSOFZAKMQAO-VIFPVBQESA-N.xyz @@ -0,0 +1,32 @@ +30 + +C 5.021872 -0.431743 -0.495440 +C 4.565890 0.674082 0.219737 +C 3.297079 0.655923 0.801282 +C 2.475384 -0.473569 0.679367 +C 2.939281 -1.575165 -0.053400 +C 4.208528 -1.554943 -0.634065 +C 1.098068 -0.485871 1.290296 +O 0.189929 0.064182 0.333486 +C -1.091042 0.098190 0.759947 +O -1.491580 -0.296505 1.842922 +N -1.869449 0.629035 -0.224235 +C -3.328170 0.479803 -0.179577 +C -3.992654 1.652073 -0.902560 +O -3.640240 2.893036 -0.287967 +C -3.794699 -0.819421 -0.834134 +O -4.946472 -1.220661 -0.893287 +O -2.807743 -1.525446 -1.428927 +H 6.009567 -0.416351 -0.948634 +H 5.197501 1.552688 0.322258 +H 2.950856 1.529649 1.349121 +H 2.312334 -2.455383 -0.177227 +H 4.561801 -2.414775 -1.197278 +H 0.809324 -1.513991 1.542156 +H 1.091477 0.113758 2.209092 +H -1.417189 0.599666 -1.129856 +H -3.634397 0.457547 0.872319 +H -5.083871 1.565592 -0.881446 +H -3.681746 1.698583 -1.952423 +H -2.688985 2.844586 -0.076746 +H -3.260653 -2.324573 -1.774257 diff --git a/structures_3d/GNVNKFUEUXUWDV-VIFPVBQESA-N.pdb b/structures_3d/GNVNKFUEUXUWDV-VIFPVBQESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4d6dde9c0a262dd8c2dbcebec2d874ca5959ecc5 --- /dev/null +++ b/structures_3d/GNVNKFUEUXUWDV-VIFPVBQESA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 0.517 -0.836 -0.893 1.00 0.00 C +HETATM 2 C2 UNL 1 1.892 -0.665 -0.721 1.00 0.00 C +HETATM 3 C3 UNL 1 2.403 0.524 -0.182 1.00 0.00 C +HETATM 4 C4 UNL 1 1.507 1.535 0.191 1.00 0.00 C +HETATM 5 C5 UNL 1 0.131 1.363 0.021 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.376 0.177 -0.525 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.868 -0.016 -0.689 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.565 -0.473 0.605 1.00 0.00 C +HETATM 9 C9 UNL 1 -4.095 -0.430 0.475 1.00 0.00 C +HETATM 10 O1 UNL 1 -4.888 -1.218 0.972 1.00 0.00 O +HETATM 11 O2 UNL 1 -4.562 0.654 -0.176 1.00 0.00 O +HETATM 12 N1 UNL 1 -2.145 -1.848 0.972 1.00 0.00 N +HETATM 13 C10 UNL 1 3.888 0.702 -0.002 1.00 0.00 C +HETATM 14 N2 UNL 1 4.400 -0.157 1.059 1.00 0.00 N +HETATM 15 H1 UNL 1 0.146 -1.772 -1.307 1.00 0.00 H +HETATM 16 H2 UNL 1 2.571 -1.468 -1.001 1.00 0.00 H +HETATM 17 H3 UNL 1 1.875 2.466 0.616 1.00 0.00 H +HETATM 18 H4 UNL 1 -0.543 2.164 0.316 1.00 0.00 H +HETATM 19 H5 UNL 1 -2.065 -0.731 -1.500 1.00 0.00 H +HETATM 20 H6 UNL 1 -2.287 0.934 -1.043 1.00 0.00 H +HETATM 21 H7 UNL 1 -2.310 0.196 1.436 1.00 0.00 H +HETATM 22 H8 UNL 1 -5.536 0.538 -0.141 1.00 0.00 H +HETATM 23 H9 UNL 1 -2.704 -2.157 1.770 1.00 0.00 H +HETATM 24 H10 UNL 1 -1.173 -1.822 1.281 1.00 0.00 H +HETATM 25 H11 UNL 1 4.120 1.747 0.235 1.00 0.00 H +HETATM 26 H12 UNL 1 4.397 0.471 -0.944 1.00 0.00 H +HETATM 27 H13 UNL 1 3.896 0.049 1.920 1.00 0.00 H +HETATM 28 H14 UNL 1 5.376 0.071 1.232 1.00 0.00 H +CONECT 1 2 2 6 15 +CONECT 2 3 16 +CONECT 3 4 4 13 +CONECT 4 5 17 +CONECT 5 6 6 18 +CONECT 6 7 +CONECT 7 8 19 20 +CONECT 8 9 12 21 +CONECT 9 10 10 11 +CONECT 11 22 +CONECT 12 23 24 +CONECT 13 14 25 26 +CONECT 14 27 28 +END diff --git a/structures_3d/GNVNKFUEUXUWDV-VIFPVBQESA-N.sdf b/structures_3d/GNVNKFUEUXUWDV-VIFPVBQESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..52bb58065ae7a5a89be0a7c70a1e23a6ca6c2fff --- /dev/null +++ b/structures_3d/GNVNKFUEUXUWDV-VIFPVBQESA-N.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 28 28 0 0 0 0 0 0 0 0999 V2000 + 0.5171 -0.8363 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8921 -0.6645 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4026 0.5244 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5071 1.5349 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1307 1.3632 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3759 0.1770 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8679 -0.0164 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5654 -0.4731 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0951 -0.4301 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8880 -1.2180 0.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5624 0.6540 -0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1451 -1.8477 0.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8877 0.7020 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3996 -0.1573 1.0587 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1460 -1.7719 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5713 -1.4675 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8750 2.4656 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5434 2.1644 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0652 -0.7308 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2872 0.9343 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3102 0.1960 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5357 0.5381 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7037 -2.1566 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1734 -1.8220 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1201 1.7469 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3975 0.4712 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8959 0.0488 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3759 0.0714 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 12 1 0 + 3 13 1 0 + 13 14 1 0 + 6 1 1 0 + 1 15 1 0 + 2 16 1 0 + 4 17 1 0 + 5 18 1 0 + 7 19 1 0 + 7 20 1 0 + 8 21 1 0 + 11 22 1 0 + 12 23 1 0 + 12 24 1 0 + 13 25 1 0 + 13 26 1 0 + 14 27 1 0 + 14 28 1 0 +M END diff --git a/structures_3d/GNVNKFUEUXUWDV-VIFPVBQESA-N.xyz b/structures_3d/GNVNKFUEUXUWDV-VIFPVBQESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..320314433d97b4a7651836e8f0eba65b76d70ec5 --- /dev/null +++ b/structures_3d/GNVNKFUEUXUWDV-VIFPVBQESA-N.xyz @@ -0,0 +1,30 @@ +28 + +C 0.517062 -0.836342 -0.892624 +C 1.892089 -0.664529 -0.720955 +C 2.402581 0.524427 -0.182442 +C 1.507097 1.534884 0.191215 +C 0.130709 1.363228 0.021211 +C -0.375863 0.177034 -0.524963 +C -1.867854 -0.016412 -0.689048 +C -2.565410 -0.473083 0.605008 +C -4.095132 -0.430105 0.474932 +O -4.888043 -1.217987 0.971791 +O -4.562362 0.654002 -0.175891 +N -2.145137 -1.847702 0.972033 +C 3.887722 0.702033 -0.001501 +N 4.399621 -0.157339 1.058678 +H 0.145965 -1.771925 -1.306573 +H 2.571295 -1.467517 -1.000956 +H 1.875049 2.465644 0.616481 +H -0.543421 2.164372 0.315928 +H -2.065164 -0.730784 -1.500084 +H -2.287202 0.934331 -1.042759 +H -2.310155 0.196021 1.435994 +H -5.535744 0.538066 -0.141259 +H -2.703694 -2.156572 1.769759 +H -1.173361 -1.822041 1.281380 +H 4.120123 1.746877 0.234758 +H 4.397482 0.471207 -0.943853 +H 3.895854 0.048786 1.919786 +H 5.375894 0.071427 1.231539 diff --git a/structures_3d/GNVWJXYVESPXOP-UHFFFAOYSA-N.pdb b/structures_3d/GNVWJXYVESPXOP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ccf6e97114011c1755f017237374837b3c5b107e --- /dev/null +++ b/structures_3d/GNVWJXYVESPXOP-UHFFFAOYSA-N.pdb @@ -0,0 +1,65 @@ +HETATM 1 C1 UNL 1 3.164 -0.844 0.823 1.00 0.00 C +HETATM 2 C2 UNL 1 4.105 -0.338 -0.283 1.00 0.00 C +HETATM 3 C3 UNL 1 3.422 -0.094 -1.629 1.00 0.00 C +HETATM 4 C4 UNL 1 4.424 0.346 -2.686 1.00 0.00 C +HETATM 5 C5 UNL 1 2.128 0.169 1.293 1.00 0.00 C +HETATM 6 C6 UNL 1 2.379 1.124 2.223 1.00 0.00 C +HETATM 7 C7 UNL 1 1.332 2.076 2.670 1.00 0.00 C +HETATM 8 O1 UNL 1 0.077 1.970 2.110 1.00 0.00 O +HETATM 9 C8 UNL 1 -0.212 0.979 1.161 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.534 0.969 0.686 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.971 0.037 -0.262 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.995 -0.875 -0.688 1.00 0.00 C +HETATM 13 C12 UNL 1 0.329 -0.859 -0.205 1.00 0.00 C +HETATM 14 C13 UNL 1 0.755 0.079 0.737 1.00 0.00 C +HETATM 15 N1 UNL 1 -3.275 0.016 -0.743 1.00 0.00 N +HETATM 16 C14 UNL 1 -3.640 -0.750 -1.944 1.00 0.00 C +HETATM 17 C15 UNL 1 -4.147 -2.138 -1.584 1.00 0.00 C +HETATM 18 C16 UNL 1 -4.356 0.782 -0.104 1.00 0.00 C +HETATM 19 C17 UNL 1 -4.786 0.159 1.217 1.00 0.00 C +HETATM 20 O2 UNL 1 1.567 2.939 3.512 1.00 0.00 O +HETATM 21 C18 UNL 1 3.714 1.310 2.880 1.00 0.00 C +HETATM 22 O3 UNL 1 4.742 0.708 2.594 1.00 0.00 O +HETATM 23 H1 UNL 1 2.702 -1.784 0.505 1.00 0.00 H +HETATM 24 H2 UNL 1 3.769 -1.171 1.678 1.00 0.00 H +HETATM 25 H3 UNL 1 4.603 0.586 0.037 1.00 0.00 H +HETATM 26 H4 UNL 1 4.898 -1.084 -0.419 1.00 0.00 H +HETATM 27 H5 UNL 1 2.655 0.681 -1.532 1.00 0.00 H +HETATM 28 H6 UNL 1 2.929 -1.011 -1.968 1.00 0.00 H +HETATM 29 H7 UNL 1 3.917 0.514 -3.641 1.00 0.00 H +HETATM 30 H8 UNL 1 5.193 -0.418 -2.840 1.00 0.00 H +HETATM 31 H9 UNL 1 4.918 1.278 -2.395 1.00 0.00 H +HETATM 32 H10 UNL 1 -2.204 1.726 1.079 1.00 0.00 H +HETATM 33 H11 UNL 1 -1.237 -1.652 -1.407 1.00 0.00 H +HETATM 34 H12 UNL 1 0.996 -1.614 -0.608 1.00 0.00 H +HETATM 35 H13 UNL 1 -2.805 -0.817 -2.651 1.00 0.00 H +HETATM 36 H14 UNL 1 -4.426 -0.221 -2.497 1.00 0.00 H +HETATM 37 H15 UNL 1 -5.068 -2.080 -0.995 1.00 0.00 H +HETATM 38 H16 UNL 1 -4.369 -2.705 -2.494 1.00 0.00 H +HETATM 39 H17 UNL 1 -3.413 -2.701 -1.001 1.00 0.00 H +HETATM 40 H18 UNL 1 -5.236 0.812 -0.760 1.00 0.00 H +HETATM 41 H19 UNL 1 -4.071 1.831 0.032 1.00 0.00 H +HETATM 42 H20 UNL 1 -5.117 -0.875 1.079 1.00 0.00 H +HETATM 43 H21 UNL 1 -5.619 0.725 1.646 1.00 0.00 H +HETATM 44 H22 UNL 1 -3.974 0.151 1.951 1.00 0.00 H +HETATM 45 H23 UNL 1 3.736 2.064 3.684 1.00 0.00 H +CONECT 1 2 5 23 24 +CONECT 2 3 25 26 +CONECT 3 4 27 28 +CONECT 4 29 30 31 +CONECT 5 6 6 14 +CONECT 6 7 21 +CONECT 7 8 20 20 +CONECT 8 9 +CONECT 9 10 14 14 +CONECT 10 11 11 32 +CONECT 11 12 15 +CONECT 12 13 13 33 +CONECT 13 14 34 +CONECT 15 16 18 +CONECT 16 17 35 36 +CONECT 17 37 38 39 +CONECT 18 19 40 41 +CONECT 19 42 43 44 +CONECT 21 22 22 45 +END diff --git a/structures_3d/GNVWJXYVESPXOP-UHFFFAOYSA-N.sdf b/structures_3d/GNVWJXYVESPXOP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e9888111919828a2b2f395ca1e2ed95ec8f67f25 --- /dev/null +++ b/structures_3d/GNVWJXYVESPXOP-UHFFFAOYSA-N.sdf @@ -0,0 +1,96 @@ + + RDKit 3D + + 45 46 0 0 0 0 0 0 0 0999 V2000 + 3.1643 -0.8444 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1053 -0.3375 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4222 -0.0937 -1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4239 0.3459 -2.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1285 0.1688 1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3785 1.1242 2.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3320 2.0764 2.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0772 1.9699 2.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2116 0.9791 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5336 0.9692 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9715 0.0375 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9951 -0.8745 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3293 -0.8592 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7548 0.0788 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2751 0.0159 -0.7432 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6400 -0.7499 -1.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1475 -2.1380 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3563 0.7822 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7858 0.1588 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5668 2.9387 3.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7144 1.3096 2.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7421 0.7075 2.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7025 -1.7845 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7686 -1.1711 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6026 0.5857 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8979 -1.0844 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6547 0.6813 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9294 -1.0112 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9167 0.5144 -3.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1930 -0.4177 -2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9181 1.2783 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2041 1.7263 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2373 -1.6521 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9962 -1.6144 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8053 -0.8167 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4260 -0.2210 -2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0680 -2.0801 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3685 -2.7055 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4127 -2.7012 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2358 0.8118 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0712 1.8313 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1167 -0.8749 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6185 0.7253 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9744 0.1511 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7360 2.0640 3.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 11 15 1 0 + 15 16 1 0 + 16 17 1 0 + 15 18 1 0 + 18 19 1 0 + 7 20 2 0 + 6 21 1 0 + 21 22 2 0 + 14 5 1 0 + 14 9 2 0 + 1 23 1 0 + 1 24 1 0 + 2 25 1 0 + 2 26 1 0 + 3 27 1 0 + 3 28 1 0 + 4 29 1 0 + 4 30 1 0 + 4 31 1 0 + 10 32 1 0 + 12 33 1 0 + 13 34 1 0 + 16 35 1 0 + 16 36 1 0 + 17 37 1 0 + 17 38 1 0 + 17 39 1 0 + 18 40 1 0 + 18 41 1 0 + 19 42 1 0 + 19 43 1 0 + 19 44 1 0 + 21 45 1 0 +M END diff --git a/structures_3d/GNVWJXYVESPXOP-UHFFFAOYSA-N.xyz b/structures_3d/GNVWJXYVESPXOP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..047f7cb5dae4c73f5097a9c67eef2270dcb96ac9 --- /dev/null +++ b/structures_3d/GNVWJXYVESPXOP-UHFFFAOYSA-N.xyz @@ -0,0 +1,47 @@ +45 + +C 3.164265 -0.844374 0.823184 +C 4.105279 -0.337520 -0.282529 +C 3.422193 -0.093729 -1.628570 +C 4.423916 0.345931 -2.686188 +C 2.128493 0.168799 1.293476 +C 2.378540 1.124160 2.223150 +C 1.331994 2.076370 2.670015 +O 0.077179 1.969945 2.109651 +C -0.211577 0.979067 1.161405 +C -1.533558 0.969167 0.685774 +C -1.971464 0.037469 -0.261580 +C -0.995119 -0.874515 -0.687501 +C 0.329281 -0.859215 -0.204831 +C 0.754825 0.078845 0.737084 +N -3.275080 0.015877 -0.743209 +C -3.640019 -0.749888 -1.943627 +C -4.147495 -2.137959 -1.584276 +C -4.356301 0.782232 -0.104418 +C -4.785778 0.158848 1.217065 +O 1.566809 2.938672 3.511725 +C 3.714434 1.309629 2.879577 +O 4.742124 0.707532 2.594118 +H 2.702462 -1.784451 0.505438 +H 3.768609 -1.171101 1.677710 +H 4.602610 0.585659 0.036531 +H 4.897873 -1.084364 -0.418792 +H 2.654657 0.681289 -1.532317 +H 2.929406 -1.011151 -1.968466 +H 3.916661 0.514369 -3.641324 +H 5.192968 -0.417713 -2.840226 +H 4.918094 1.278262 -2.394811 +H -2.204114 1.726295 1.079061 +H -1.237250 -1.652078 -1.406778 +H 0.996212 -1.614449 -0.608119 +H -2.805299 -0.816748 -2.650950 +H -4.426015 -0.221031 -2.497403 +H -5.067992 -2.080146 -0.995207 +H -4.368530 -2.705465 -2.493753 +H -3.412674 -2.701195 -1.001209 +H -5.235769 0.811843 -0.759799 +H -4.071224 1.831343 0.031790 +H -5.116720 -0.874929 1.078603 +H -5.618534 0.725331 1.645946 +H -3.974361 0.151103 1.950538 +H 3.735989 2.063982 3.683917 diff --git a/structures_3d/GOLORTLGFDVFDW-UHFFFAOYSA-N.pdb b/structures_3d/GOLORTLGFDVFDW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..32af576a5d9af389b780787774fd520f9346d8bf --- /dev/null +++ b/structures_3d/GOLORTLGFDVFDW-UHFFFAOYSA-N.pdb @@ -0,0 +1,68 @@ +HETATM 1 C1 UNL 1 -5.066 -0.191 -1.910 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.049 0.783 -0.739 1.00 0.00 C +HETATM 3 N1 UNL 1 -4.372 0.204 0.426 1.00 0.00 N +HETATM 4 C3 UNL 1 -5.194 -0.038 1.619 1.00 0.00 C +HETATM 5 C4 UNL 1 -5.956 -1.352 1.510 1.00 0.00 C +HETATM 6 C5 UNL 1 -3.000 -0.020 0.449 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.114 0.684 -0.383 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.737 0.449 -0.331 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.184 -0.491 0.520 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.038 -1.216 1.346 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.420 -0.971 1.310 1.00 0.00 C +HETATM 12 C11 UNL 1 1.254 -0.688 0.524 1.00 0.00 C +HETATM 13 C12 UNL 1 2.054 0.068 -0.246 1.00 0.00 C +HETATM 14 C13 UNL 1 1.471 1.119 -1.128 1.00 0.00 C +HETATM 15 O1 UNL 1 2.179 1.874 -1.794 1.00 0.00 O +HETATM 16 O2 UNL 1 0.084 1.225 -1.166 1.00 0.00 O +HETATM 17 C14 UNL 1 3.460 -0.165 -0.180 1.00 0.00 C +HETATM 18 N2 UNL 1 4.140 -1.058 0.521 1.00 0.00 N +HETATM 19 C15 UNL 1 5.464 -0.855 0.215 1.00 0.00 C +HETATM 20 C16 UNL 1 6.604 -1.528 0.678 1.00 0.00 C +HETATM 21 C17 UNL 1 7.858 -1.132 0.195 1.00 0.00 C +HETATM 22 C18 UNL 1 7.973 -0.081 -0.719 1.00 0.00 C +HETATM 23 C19 UNL 1 6.846 0.609 -1.184 1.00 0.00 C +HETATM 24 C20 UNL 1 5.610 0.186 -0.692 1.00 0.00 C +HETATM 25 N3 UNL 1 4.329 0.610 -0.925 1.00 0.00 N +HETATM 26 H1 UNL 1 -5.656 0.222 -2.735 1.00 0.00 H +HETATM 27 H2 UNL 1 -4.058 -0.394 -2.290 1.00 0.00 H +HETATM 28 H3 UNL 1 -5.511 -1.147 -1.617 1.00 0.00 H +HETATM 29 H4 UNL 1 -6.091 1.017 -0.486 1.00 0.00 H +HETATM 30 H5 UNL 1 -4.601 1.740 -1.028 1.00 0.00 H +HETATM 31 H6 UNL 1 -4.595 -0.019 2.538 1.00 0.00 H +HETATM 32 H7 UNL 1 -5.914 0.782 1.738 1.00 0.00 H +HETATM 33 H8 UNL 1 -6.644 -1.338 0.659 1.00 0.00 H +HETATM 34 H9 UNL 1 -5.280 -2.200 1.377 1.00 0.00 H +HETATM 35 H10 UNL 1 -6.546 -1.527 2.418 1.00 0.00 H +HETATM 36 H11 UNL 1 -2.470 1.448 -1.063 1.00 0.00 H +HETATM 37 H12 UNL 1 -0.651 -1.975 2.023 1.00 0.00 H +HETATM 38 H13 UNL 1 -3.044 -1.573 1.967 1.00 0.00 H +HETATM 39 H14 UNL 1 1.662 -1.450 1.183 1.00 0.00 H +HETATM 40 H15 UNL 1 6.507 -2.344 1.387 1.00 0.00 H +HETATM 41 H16 UNL 1 8.751 -1.650 0.539 1.00 0.00 H +HETATM 42 H17 UNL 1 8.958 0.209 -1.079 1.00 0.00 H +HETATM 43 H18 UNL 1 6.935 1.429 -1.892 1.00 0.00 H +HETATM 44 H19 UNL 1 4.051 1.354 -1.554 1.00 0.00 H +CONECT 1 2 26 27 28 +CONECT 2 3 29 30 +CONECT 3 4 6 +CONECT 4 5 31 32 +CONECT 5 33 34 35 +CONECT 6 7 7 11 +CONECT 7 8 36 +CONECT 8 9 9 16 +CONECT 9 10 12 +CONECT 10 11 11 37 +CONECT 11 38 +CONECT 12 13 13 39 +CONECT 13 14 17 +CONECT 14 15 15 16 +CONECT 17 18 18 25 +CONECT 18 19 +CONECT 19 20 20 24 +CONECT 20 21 40 +CONECT 21 22 22 41 +CONECT 22 23 42 +CONECT 23 24 24 43 +CONECT 24 25 +CONECT 25 44 +END diff --git a/structures_3d/GOLORTLGFDVFDW-UHFFFAOYSA-N.sdf b/structures_3d/GOLORTLGFDVFDW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..55b7d3e62adaeefcea24528c642a723e871b200e --- /dev/null +++ b/structures_3d/GOLORTLGFDVFDW-UHFFFAOYSA-N.sdf @@ -0,0 +1,96 @@ + + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + -5.0659 -0.1912 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0488 0.7834 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3720 0.2038 0.4256 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1939 -0.0381 1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9558 -1.3524 1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0005 -0.0195 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1143 0.6837 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7365 0.4494 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1844 -0.4914 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0375 -1.2160 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4196 -0.9708 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2536 -0.6879 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0536 0.0680 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4709 1.1188 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1789 1.8736 -1.7937 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0843 1.2247 -1.1658 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4602 -0.1654 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1395 -1.0583 0.5209 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 -0.8548 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6042 -1.5280 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8578 -1.1320 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9733 -0.0807 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8463 0.6092 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6101 0.1859 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3286 0.6099 -0.9245 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6562 0.2223 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0582 -0.3942 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5112 -1.1469 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0913 1.0174 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6006 1.7402 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5953 -0.0194 2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9137 0.7819 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6439 -1.3383 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2797 -2.2002 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5459 -1.5265 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4700 1.4477 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6512 -1.9746 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0437 -1.5730 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6618 -1.4497 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5068 -2.3443 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7512 -1.6504 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9583 0.2094 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9355 1.4289 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0513 1.3542 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 11 6 1 0 + 16 8 1 0 + 25 17 1 0 + 24 19 1 0 + 1 26 1 0 + 1 27 1 0 + 1 28 1 0 + 2 29 1 0 + 2 30 1 0 + 4 31 1 0 + 4 32 1 0 + 5 33 1 0 + 5 34 1 0 + 5 35 1 0 + 7 36 1 0 + 10 37 1 0 + 11 38 1 0 + 12 39 1 0 + 20 40 1 0 + 21 41 1 0 + 22 42 1 0 + 23 43 1 0 + 25 44 1 0 +M END diff --git a/structures_3d/GOLORTLGFDVFDW-UHFFFAOYSA-N.xyz b/structures_3d/GOLORTLGFDVFDW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f5a50afe24a03e90caaf85ee300f6bcd9456eff7 --- /dev/null +++ b/structures_3d/GOLORTLGFDVFDW-UHFFFAOYSA-N.xyz @@ -0,0 +1,46 @@ +44 + +C -5.065875 -0.191248 -1.909973 +C -5.048827 0.783414 -0.739225 +N -4.372024 0.203848 0.425606 +C -5.193946 -0.038087 1.619373 +C -5.955809 -1.352388 1.509705 +C -3.000474 -0.019503 0.449341 +C -2.114272 0.683689 -0.382585 +C -0.736540 0.449384 -0.330803 +C -0.184427 -0.491375 0.520095 +C -1.037512 -1.216029 1.345505 +C -2.419566 -0.970822 1.310108 +C 1.253557 -0.687866 0.523697 +C 2.053581 0.068005 -0.246490 +C 1.470901 1.118801 -1.127824 +O 2.178854 1.873587 -1.793747 +O 0.084289 1.224655 -1.165793 +C 3.460163 -0.165450 -0.179974 +N 4.139543 -1.058304 0.520883 +C 5.464064 -0.854799 0.214762 +C 6.604164 -1.527955 0.677756 +C 7.857837 -1.131989 0.195076 +C 7.973335 -0.080697 -0.719283 +C 6.846261 0.609179 -1.184169 +C 5.610078 0.185931 -0.692087 +N 4.328637 0.609887 -0.924541 +H -5.656162 0.222312 -2.735259 +H -4.058236 -0.394210 -2.290057 +H -5.511248 -1.146881 -1.616957 +H -6.091337 1.017389 -0.486104 +H -4.600621 1.740187 -1.028255 +H -4.595303 -0.019429 2.537726 +H -5.913679 0.781932 1.737926 +H -6.643901 -1.338349 0.659459 +H -5.279658 -2.200152 1.376691 +H -6.545854 -1.526511 2.418059 +H -2.470001 1.447743 -1.063285 +H -0.651232 -1.974560 2.022954 +H -3.043669 -1.573014 1.966675 +H 1.661797 -1.449656 1.183387 +H 6.506841 -2.344299 1.387400 +H 8.751183 -1.650379 0.539319 +H 8.958321 0.209387 -1.079291 +H 6.935471 1.428892 -1.891737 +H 4.051296 1.354210 -1.554063 diff --git a/structures_3d/GOLXRNDWAUTYKT-UHFFFAOYSA-N.pdb b/structures_3d/GOLXRNDWAUTYKT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c68e434d9b469b04b66069ff0311fe2ee6a020c2 --- /dev/null +++ b/structures_3d/GOLXRNDWAUTYKT-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 -2.250 1.971 -0.936 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.385 1.450 -0.322 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.346 0.216 0.334 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.127 -0.472 0.350 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.972 0.023 -0.256 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.039 1.270 -0.911 1.00 0.00 C +HETATM 7 C7 UNL 1 0.070 -0.935 -0.039 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.483 -1.973 0.685 1.00 0.00 C +HETATM 9 N1 UNL 1 -1.802 -1.685 0.912 1.00 0.00 N +HETATM 10 C9 UNL 1 1.488 -0.836 -0.503 1.00 0.00 C +HETATM 11 C10 UNL 1 2.345 -0.013 0.446 1.00 0.00 C +HETATM 12 C11 UNL 1 3.750 0.046 -0.067 1.00 0.00 C +HETATM 13 O1 UNL 1 4.635 -0.762 0.157 1.00 0.00 O +HETATM 14 O2 UNL 1 3.969 1.102 -0.873 1.00 0.00 O +HETATM 15 H1 UNL 1 -2.302 2.933 -1.442 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.317 2.010 -0.353 1.00 0.00 H +HETATM 17 H3 UNL 1 -4.233 -0.188 0.812 1.00 0.00 H +HETATM 18 H4 UNL 1 -0.160 1.686 -1.393 1.00 0.00 H +HETATM 19 H5 UNL 1 -0.049 -2.892 1.057 1.00 0.00 H +HETATM 20 H6 UNL 1 -2.449 -2.273 1.418 1.00 0.00 H +HETATM 21 H7 UNL 1 1.513 -0.399 -1.510 1.00 0.00 H +HETATM 22 H8 UNL 1 1.911 -1.844 -0.606 1.00 0.00 H +HETATM 23 H9 UNL 1 1.959 1.006 0.564 1.00 0.00 H +HETATM 24 H10 UNL 1 2.366 -0.451 1.451 1.00 0.00 H +HETATM 25 H11 UNL 1 4.909 1.011 -1.137 1.00 0.00 H +CONECT 1 2 2 6 15 +CONECT 2 3 16 +CONECT 3 4 4 17 +CONECT 4 5 9 +CONECT 5 6 6 7 +CONECT 6 18 +CONECT 7 8 8 10 +CONECT 8 9 19 +CONECT 9 20 +CONECT 10 11 21 22 +CONECT 11 12 23 24 +CONECT 12 13 13 14 +CONECT 14 25 +END diff --git a/structures_3d/GOLXRNDWAUTYKT-UHFFFAOYSA-N.sdf b/structures_3d/GOLXRNDWAUTYKT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3ecf23f7b407e9edd0205367d77b0bac167718e6 --- /dev/null +++ b/structures_3d/GOLXRNDWAUTYKT-UHFFFAOYSA-N.sdf @@ -0,0 +1,56 @@ + + RDKit 3D + + 25 26 0 0 0 0 0 0 0 0999 V2000 + -2.2498 1.9713 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3855 1.4497 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3465 0.2161 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1273 -0.4721 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9723 0.0225 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0390 1.2695 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0704 -0.9354 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4830 -1.9729 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8017 -1.6845 0.9115 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4881 -0.8362 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3449 -0.0134 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7496 0.0461 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6353 -0.7616 0.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9690 1.1020 -0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3017 2.9325 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3174 2.0096 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2331 -0.1875 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1600 1.6863 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0495 -2.8918 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4486 -2.2728 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5132 -0.3988 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9107 -1.8444 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9594 1.0063 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3659 -0.4510 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9089 1.0106 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 6 1 1 0 + 9 4 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 6 18 1 0 + 8 19 1 0 + 9 20 1 0 + 10 21 1 0 + 10 22 1 0 + 11 23 1 0 + 11 24 1 0 + 14 25 1 0 +M END diff --git a/structures_3d/GOLXRNDWAUTYKT-UHFFFAOYSA-N.xyz b/structures_3d/GOLXRNDWAUTYKT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..85806ca523f01cde1437eb65adf41f2b89c686b1 --- /dev/null +++ b/structures_3d/GOLXRNDWAUTYKT-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C -2.249829 1.971348 -0.936424 +C -3.385492 1.449732 -0.321896 +C -3.346479 0.216113 0.334398 +C -2.127298 -0.472148 0.350491 +C -0.972310 0.022526 -0.255665 +C -1.039001 1.269538 -0.910883 +C 0.070373 -0.935419 -0.039424 +C -0.482962 -1.972920 0.685205 +N -1.801662 -1.684516 0.911513 +C 1.488095 -0.836232 -0.503231 +C 2.344893 -0.013427 0.445988 +C 3.749645 0.046121 -0.067373 +O 4.635268 -0.761572 0.156880 +O 3.968994 1.101964 -0.873029 +H -2.301681 2.932507 -1.441695 +H -4.317415 2.009565 -0.352596 +H -4.233080 -0.187529 0.811981 +H -0.160014 1.686287 -1.393492 +H -0.049474 -2.891832 1.057463 +H -2.448580 -2.272822 1.417630 +H 1.513231 -0.398776 -1.509576 +H 1.910659 -1.844398 -0.606389 +H 1.959391 1.006292 0.563798 +H 2.365861 -0.451049 1.451135 +H 4.908866 1.010645 -1.136673 diff --git a/structures_3d/GOOHAUXETOMSMM-UHFFFAOYSA-N.pdb b/structures_3d/GOOHAUXETOMSMM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1114737ce364f0049ffbcad093bc765f8aa28f34 --- /dev/null +++ b/structures_3d/GOOHAUXETOMSMM-UHFFFAOYSA-N.pdb @@ -0,0 +1,14 @@ +HETATM 1 C1 UNL 1 -1.362 -0.127 0.274 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.060 -0.292 -0.462 1.00 0.00 C +HETATM 3 C3 UNL 1 1.211 0.248 0.087 1.00 0.00 C +HETATM 4 O1 UNL 1 -1.013 0.706 -0.842 1.00 0.00 O +HETATM 5 H1 UNL 1 -2.137 -0.867 0.119 1.00 0.00 H +HETATM 6 H2 UNL 1 -1.357 0.326 1.257 1.00 0.00 H +HETATM 7 H3 UNL 1 0.076 -1.143 -1.115 1.00 0.00 H +HETATM 8 H4 UNL 1 1.709 -0.512 0.698 1.00 0.00 H +HETATM 9 H5 UNL 1 1.886 0.526 -0.728 1.00 0.00 H +HETATM 10 H6 UNL 1 1.048 1.133 0.711 1.00 0.00 H +CONECT 1 2 4 5 6 +CONECT 2 3 4 7 +CONECT 3 8 9 10 +END diff --git a/structures_3d/GOOHAUXETOMSMM-UHFFFAOYSA-N.sdf b/structures_3d/GOOHAUXETOMSMM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4cbf6dcd3ead66fd7e024a1ed500e283446324ce --- /dev/null +++ b/structures_3d/GOOHAUXETOMSMM-UHFFFAOYSA-N.sdf @@ -0,0 +1,25 @@ + + RDKit 3D + + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.3621 -0.1273 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0602 -0.2915 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2114 0.2481 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0133 0.7065 -0.8423 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1373 -0.8671 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3574 0.3262 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0758 -1.1426 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7090 -0.5116 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8863 0.5265 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0477 1.1329 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 1 1 0 + 1 5 1 0 + 1 6 1 0 + 2 7 1 0 + 3 8 1 0 + 3 9 1 0 + 3 10 1 0 +M END diff --git a/structures_3d/GOOHAUXETOMSMM-UHFFFAOYSA-N.xyz b/structures_3d/GOOHAUXETOMSMM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..aed4e83c87a83b5c8e5edad0edef39e277f2a3a6 --- /dev/null +++ b/structures_3d/GOOHAUXETOMSMM-UHFFFAOYSA-N.xyz @@ -0,0 +1,12 @@ +10 + +C -1.362102 -0.127305 0.274101 +C -0.060154 -0.291506 -0.462000 +C 1.211436 0.248068 0.087438 +O -1.013342 0.706452 -0.842250 +H -2.137260 -0.867086 0.119132 +H -1.357395 0.326187 1.257105 +H 0.075843 -1.142567 -1.114942 +H 1.708994 -0.511628 0.697894 +H 1.886327 0.526476 -0.727775 +H 1.047654 1.132909 0.711298 diff --git a/structures_3d/GPWHFPWZAPOYNO-UHFFFAOYSA-O.pdb b/structures_3d/GPWHFPWZAPOYNO-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e523a5b6c8a124040765082d8672d4e50d55bff5 --- /dev/null +++ b/structures_3d/GPWHFPWZAPOYNO-UHFFFAOYSA-O.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 -1.988 -0.591 0.874 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.922 -0.128 -0.139 1.00 0.00 C +HETATM 3 C3 UNL 1 0.453 -0.107 0.579 1.00 0.00 C +HETATM 4 C4 UNL 1 1.632 0.332 -0.284 1.00 0.00 C +HETATM 5 N1 UNL 1 2.868 0.300 0.539 1.00 0.00 N1+ +HETATM 6 C5 UNL 1 -0.914 -1.108 -1.323 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.305 1.273 -0.644 1.00 0.00 C +HETATM 8 H1 UNL 1 -2.983 -0.624 0.416 1.00 0.00 H +HETATM 9 H2 UNL 1 -2.039 0.087 1.733 1.00 0.00 H +HETATM 10 H3 UNL 1 -1.763 -1.595 1.253 1.00 0.00 H +HETATM 11 H4 UNL 1 0.389 0.556 1.453 1.00 0.00 H +HETATM 12 H5 UNL 1 0.662 -1.110 0.977 1.00 0.00 H +HETATM 13 H6 UNL 1 1.529 1.359 -0.642 1.00 0.00 H +HETATM 14 H7 UNL 1 1.808 -0.340 -1.127 1.00 0.00 H +HETATM 15 H8 UNL 1 3.686 0.591 -0.011 1.00 0.00 H +HETATM 16 H9 UNL 1 2.802 0.932 1.348 1.00 0.00 H +HETATM 17 H10 UNL 1 3.060 -0.645 0.898 1.00 0.00 H +HETATM 18 H11 UNL 1 -0.602 -2.109 -1.005 1.00 0.00 H +HETATM 19 H12 UNL 1 -0.236 -0.780 -2.118 1.00 0.00 H +HETATM 20 H13 UNL 1 -1.913 -1.197 -1.767 1.00 0.00 H +HETATM 21 H14 UNL 1 -0.629 1.619 -1.433 1.00 0.00 H +HETATM 22 H15 UNL 1 -2.318 1.278 -1.061 1.00 0.00 H +HETATM 23 H16 UNL 1 -1.277 2.007 0.169 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 6 7 +CONECT 3 4 11 12 +CONECT 4 5 13 14 +CONECT 5 15 16 17 +CONECT 6 18 19 20 +CONECT 7 21 22 23 +END diff --git a/structures_3d/GPWHFPWZAPOYNO-UHFFFAOYSA-O.sdf b/structures_3d/GPWHFPWZAPOYNO-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7fe59d02b3735eeb307402e4c75be1b4688c756b --- /dev/null +++ b/structures_3d/GPWHFPWZAPOYNO-UHFFFAOYSA-O.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + -1.9877 -0.5912 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9221 -0.1278 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4533 -0.1074 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6318 0.3321 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8678 0.2996 0.5393 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9144 -1.1083 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3046 1.2733 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9832 -0.6239 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0390 0.0872 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7635 -1.5947 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3889 0.5564 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6620 -1.1102 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5292 1.3594 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8077 -0.3404 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6865 0.5908 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8019 0.9323 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0603 -0.6453 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6024 -2.1093 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2360 -0.7801 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9126 -1.1970 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6290 1.6189 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3181 1.2783 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2768 2.0072 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 2 6 1 0 + 2 7 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 7 23 1 0 +M CHG 1 5 1 +M END diff --git a/structures_3d/GPWHFPWZAPOYNO-UHFFFAOYSA-O.xyz b/structures_3d/GPWHFPWZAPOYNO-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..94a2a5bc54025a1f14b503e183864f741c6eb403 --- /dev/null +++ b/structures_3d/GPWHFPWZAPOYNO-UHFFFAOYSA-O.xyz @@ -0,0 +1,25 @@ +23 + +C -1.987664 -0.591247 0.873530 +C -0.922079 -0.127797 -0.138798 +C 0.453292 -0.107359 0.579242 +C 1.631762 0.332122 -0.284309 +N 2.867802 0.299599 0.539293 +C -0.914402 -1.108256 -1.323280 +C -1.304586 1.273318 -0.643692 +H -2.983186 -0.623918 0.416418 +H -2.039025 0.087183 1.732618 +H -1.763466 -1.594691 1.252703 +H 0.388938 0.556442 1.452528 +H 0.661984 -1.110190 0.976959 +H 1.529241 1.359415 -0.642301 +H 1.807718 -0.340418 -1.127356 +H 3.686496 0.590806 -0.011174 +H 2.801850 0.932274 1.347823 +H 3.060307 -0.645325 0.897636 +H -0.602385 -2.109261 -1.005298 +H -0.235992 -0.780090 -2.117536 +H -1.912622 -1.196977 -1.767383 +H -0.629016 1.618857 -1.432985 +H -2.318148 1.278263 -1.061075 +H -1.276820 2.007248 0.169361 diff --git a/structures_3d/GQPLZGRPYWLBPW-UHFFFAOYSA-N.pdb b/structures_3d/GQPLZGRPYWLBPW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c1ab58741a612780a84d6679df0668875b7b087b --- /dev/null +++ b/structures_3d/GQPLZGRPYWLBPW-UHFFFAOYSA-N.pdb @@ -0,0 +1,81 @@ +HETATM 1 C1 UNL 1 0.631 3.832 -0.039 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.779 3.313 -0.225 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.337 2.396 0.682 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.644 1.913 0.512 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.397 2.365 -0.579 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.859 3.286 -1.477 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.558 3.758 -1.301 1.00 0.00 C +HETATM 8 C8 UNL 1 -3.216 0.888 1.465 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.939 -0.538 1.047 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.763 -1.182 1.457 1.00 0.00 C +HETATM 11 C11 UNL 1 -1.463 -2.485 1.030 1.00 0.00 C +HETATM 12 C12 UNL 1 -2.362 -3.146 0.184 1.00 0.00 C +HETATM 13 C13 UNL 1 -3.539 -2.519 -0.221 1.00 0.00 C +HETATM 14 C14 UNL 1 -3.825 -1.221 0.204 1.00 0.00 C +HETATM 15 C15 UNL 1 -0.166 -3.147 1.441 1.00 0.00 C +HETATM 16 C16 UNL 1 0.932 -3.084 0.401 1.00 0.00 C +HETATM 17 C17 UNL 1 1.624 -4.243 0.028 1.00 0.00 C +HETATM 18 C18 UNL 1 2.662 -4.179 -0.902 1.00 0.00 C +HETATM 19 C19 UNL 1 3.031 -2.955 -1.462 1.00 0.00 C +HETATM 20 C20 UNL 1 2.372 -1.776 -1.092 1.00 0.00 C +HETATM 21 C21 UNL 1 1.316 -1.860 -0.169 1.00 0.00 C +HETATM 22 C22 UNL 1 2.755 -0.458 -1.733 1.00 0.00 C +HETATM 23 C23 UNL 1 2.764 0.729 -0.793 1.00 0.00 C +HETATM 24 C24 UNL 1 3.756 0.851 0.188 1.00 0.00 C +HETATM 25 C25 UNL 1 3.739 1.924 1.078 1.00 0.00 C +HETATM 26 C26 UNL 1 2.725 2.880 1.004 1.00 0.00 C +HETATM 27 C27 UNL 1 1.713 2.774 0.040 1.00 0.00 C +HETATM 28 C28 UNL 1 1.756 1.704 -0.867 1.00 0.00 C +HETATM 29 H1 UNL 1 0.633 4.441 0.875 1.00 0.00 H +HETATM 30 H2 UNL 1 0.897 4.511 -0.859 1.00 0.00 H +HETATM 31 H3 UNL 1 -0.739 2.043 1.520 1.00 0.00 H +HETATM 32 H4 UNL 1 -4.407 1.997 -0.740 1.00 0.00 H +HETATM 33 H5 UNL 1 -3.451 3.631 -2.321 1.00 0.00 H +HETATM 34 H6 UNL 1 -1.155 4.472 -2.015 1.00 0.00 H +HETATM 35 H7 UNL 1 -2.819 1.060 2.475 1.00 0.00 H +HETATM 36 H8 UNL 1 -4.300 1.040 1.564 1.00 0.00 H +HETATM 37 H9 UNL 1 -1.058 -0.653 2.097 1.00 0.00 H +HETATM 38 H10 UNL 1 -2.141 -4.150 -0.173 1.00 0.00 H +HETATM 39 H11 UNL 1 -4.229 -3.037 -0.883 1.00 0.00 H +HETATM 40 H12 UNL 1 -4.739 -0.741 -0.138 1.00 0.00 H +HETATM 41 H13 UNL 1 0.211 -2.693 2.367 1.00 0.00 H +HETATM 42 H14 UNL 1 -0.384 -4.192 1.699 1.00 0.00 H +HETATM 43 H15 UNL 1 1.358 -5.206 0.458 1.00 0.00 H +HETATM 44 H16 UNL 1 3.187 -5.086 -1.191 1.00 0.00 H +HETATM 45 H17 UNL 1 3.839 -2.928 -2.189 1.00 0.00 H +HETATM 46 H18 UNL 1 0.785 -0.953 0.113 1.00 0.00 H +HETATM 47 H19 UNL 1 3.755 -0.534 -2.179 1.00 0.00 H +HETATM 48 H20 UNL 1 2.067 -0.274 -2.568 1.00 0.00 H +HETATM 49 H21 UNL 1 4.540 0.101 0.269 1.00 0.00 H +HETATM 50 H22 UNL 1 4.513 2.011 1.836 1.00 0.00 H +HETATM 51 H23 UNL 1 2.730 3.708 1.709 1.00 0.00 H +HETATM 52 H24 UNL 1 0.980 1.611 -1.626 1.00 0.00 H +CONECT 1 2 27 29 30 +CONECT 2 3 7 7 +CONECT 3 4 4 31 +CONECT 4 5 8 +CONECT 5 6 6 32 +CONECT 6 7 33 +CONECT 7 34 +CONECT 8 9 35 36 +CONECT 9 10 10 14 +CONECT 10 11 37 +CONECT 11 12 12 15 +CONECT 12 13 38 +CONECT 13 14 14 39 +CONECT 14 40 +CONECT 15 16 41 42 +CONECT 16 17 21 21 +CONECT 17 18 18 43 +CONECT 18 19 44 +CONECT 19 20 20 45 +CONECT 20 21 22 +CONECT 21 46 +CONECT 22 23 47 48 +CONECT 23 24 24 28 +CONECT 24 25 49 +CONECT 25 26 26 50 +CONECT 26 27 51 +CONECT 27 28 28 +CONECT 28 52 +END diff --git a/structures_3d/GQPLZGRPYWLBPW-UHFFFAOYSA-N.sdf b/structures_3d/GQPLZGRPYWLBPW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f049eb2a1850947c5bac83257d746ca1f3f2950e --- /dev/null +++ b/structures_3d/GQPLZGRPYWLBPW-UHFFFAOYSA-N.sdf @@ -0,0 +1,113 @@ + + RDKit 3D + + 52 56 0 0 0 0 0 0 0 0999 V2000 + 0.6312 3.8320 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7795 3.3126 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3372 2.3964 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6442 1.9126 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3970 2.3651 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8585 3.2858 -1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5583 3.7582 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2163 0.8878 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9391 -0.5379 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7627 -1.1820 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4628 -2.4854 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3619 -3.1464 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5395 -2.5191 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8254 -1.2215 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1659 -3.1470 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9320 -3.0844 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6237 -4.2432 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6624 -4.1790 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0314 -2.9549 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3716 -1.7762 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3163 -1.8598 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7546 -0.4575 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7642 0.7294 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7561 0.8511 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7388 1.9238 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7252 2.8799 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7128 2.7741 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7559 1.7037 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6328 4.4414 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8971 4.5110 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7388 2.0433 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4075 1.9969 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4512 3.6307 -2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1547 4.4723 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8194 1.0605 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2995 1.0396 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0582 -0.6534 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1411 -4.1496 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2285 -3.0370 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7388 -0.7410 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2108 -2.6927 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3844 -4.1917 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3584 -5.2059 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1868 -5.0861 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8393 -2.9283 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7849 -0.9527 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7552 -0.5338 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0666 -0.2736 -2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5401 0.1015 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5130 2.0109 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7296 3.7081 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9798 1.6115 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 4 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 11 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 27 1 1 0 + 7 2 2 0 + 14 9 1 0 + 21 16 2 0 + 28 23 1 0 + 1 29 1 0 + 1 30 1 0 + 3 31 1 0 + 5 32 1 0 + 6 33 1 0 + 7 34 1 0 + 8 35 1 0 + 8 36 1 0 + 10 37 1 0 + 12 38 1 0 + 13 39 1 0 + 14 40 1 0 + 15 41 1 0 + 15 42 1 0 + 17 43 1 0 + 18 44 1 0 + 19 45 1 0 + 21 46 1 0 + 22 47 1 0 + 22 48 1 0 + 24 49 1 0 + 25 50 1 0 + 26 51 1 0 + 28 52 1 0 +M END diff --git a/structures_3d/GQPLZGRPYWLBPW-UHFFFAOYSA-N.xyz b/structures_3d/GQPLZGRPYWLBPW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..62a39404a0540433aff6127ef797550b704c8dc2 --- /dev/null +++ b/structures_3d/GQPLZGRPYWLBPW-UHFFFAOYSA-N.xyz @@ -0,0 +1,54 @@ +52 + +C 0.631214 3.831991 -0.038698 +C -0.779451 3.312551 -0.225004 +C -1.337249 2.396437 0.682058 +C -2.644182 1.912603 0.511865 +C -3.397035 2.365148 -0.579443 +C -2.858515 3.285830 -1.477485 +C -1.558291 3.758214 -1.301160 +C -3.216312 0.887765 1.465259 +C -2.939147 -0.537945 1.046645 +C -1.762727 -1.182049 1.457382 +C -1.462802 -2.485443 1.030097 +C -2.361923 -3.146436 0.184336 +C -3.539498 -2.519092 -0.221382 +C -3.825447 -1.221453 0.204116 +C -0.165890 -3.146981 1.440937 +C 0.931953 -3.084403 0.400511 +C 1.623689 -4.243157 0.027742 +C 2.662446 -4.179020 -0.902003 +C 3.031384 -2.954897 -1.461685 +C 2.371582 -1.776206 -1.092171 +C 1.316274 -1.859755 -0.169429 +C 2.754563 -0.457533 -1.733103 +C 2.764226 0.729447 -0.792973 +C 3.756075 0.851131 0.188335 +C 3.738768 1.923782 1.078354 +C 2.725223 2.879921 1.004142 +C 1.712837 2.774089 0.040310 +C 1.755894 1.703744 -0.867463 +H 0.632793 4.441374 0.874624 +H 0.897123 4.511045 -0.859119 +H -0.738752 2.043310 1.520226 +H -4.407464 1.996886 -0.739657 +H -3.451205 3.630663 -2.320687 +H -1.154728 4.472271 -2.015388 +H -2.819440 1.060485 2.474619 +H -4.299514 1.039561 1.564167 +H -1.058187 -0.653448 2.097166 +H -2.141095 -4.149552 -0.173057 +H -4.228519 -3.037036 -0.883169 +H -4.738842 -0.740971 -0.137743 +H 0.210801 -2.692661 2.366821 +H -0.384438 -4.191720 1.699219 +H 1.358419 -5.205868 0.458133 +H 3.186836 -5.086121 -1.191024 +H 3.839338 -2.928296 -2.189132 +H 0.784901 -0.952691 0.112867 +H 3.755202 -0.533849 -2.178972 +H 2.066602 -0.273570 -2.568335 +H 4.540122 0.101468 0.269295 +H 4.513019 2.010905 1.836063 +H 2.729587 3.708075 1.709282 +H 0.979784 1.611457 -1.626291 diff --git a/structures_3d/GRFACYXUEIAQGM-SYIFUDGMSA-N.pdb b/structures_3d/GRFACYXUEIAQGM-SYIFUDGMSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..369281089f8cd914f45b1c157c67309b15ea9e5f --- /dev/null +++ b/structures_3d/GRFACYXUEIAQGM-SYIFUDGMSA-N.pdb @@ -0,0 +1,256 @@ +HETATM 1 O1 UNL 1 1.783 -1.571 2.804 1.00 0.00 O +HETATM 2 C1 UNL 1 1.964 -2.561 3.490 1.00 0.00 C +HETATM 3 C2 UNL 1 2.845 -3.773 3.219 1.00 0.00 C +HETATM 4 O2 UNL 1 3.549 -3.785 1.988 1.00 0.00 O +HETATM 5 C3 UNL 1 2.855 -4.014 0.833 1.00 0.00 C +HETATM 6 C4 UNL 1 1.650 -4.713 0.770 1.00 0.00 C +HETATM 7 C5 UNL 1 1.027 -4.997 -0.459 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.213 -5.871 -0.467 1.00 0.00 C +HETATM 9 C7 UNL 1 -1.524 -5.119 -0.351 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.061 -4.758 0.893 1.00 0.00 C +HETATM 11 O3 UNL 1 -1.329 -5.106 2.000 1.00 0.00 O +HETATM 12 C9 UNL 1 -1.591 -4.409 3.211 1.00 0.00 C +HETATM 13 C10 UNL 1 -2.688 -5.026 4.058 1.00 0.00 C +HETATM 14 O4 UNL 1 -3.026 -4.248 5.111 1.00 0.00 O +HETATM 15 O5 UNL 1 -3.251 -6.098 3.881 1.00 0.00 O +HETATM 16 C11 UNL 1 -3.301 -4.122 0.941 1.00 0.00 C +HETATM 17 C12 UNL 1 -4.024 -3.824 -0.232 1.00 0.00 C +HETATM 18 C13 UNL 1 -3.466 -4.143 -1.481 1.00 0.00 C +HETATM 19 O6 UNL 1 -4.220 -3.833 -2.581 1.00 0.00 O +HETATM 20 C14 UNL 1 -3.554 -3.723 -3.834 1.00 0.00 C +HETATM 21 C15 UNL 1 -2.584 -2.558 -3.968 1.00 0.00 C +HETATM 22 O7 UNL 1 -3.045 -1.410 -3.430 1.00 0.00 O +HETATM 23 O8 UNL 1 -1.505 -2.572 -4.542 1.00 0.00 O +HETATM 24 C16 UNL 1 -2.231 -4.797 -1.528 1.00 0.00 C +HETATM 25 C17 UNL 1 -5.374 -3.144 -0.093 1.00 0.00 C +HETATM 26 C18 UNL 1 -5.305 -1.632 -0.146 1.00 0.00 C +HETATM 27 C19 UNL 1 -5.494 -0.993 -1.380 1.00 0.00 C +HETATM 28 C20 UNL 1 -5.381 0.401 -1.529 1.00 0.00 C +HETATM 29 C21 UNL 1 -5.607 0.994 -2.902 1.00 0.00 C +HETATM 30 O9 UNL 1 -6.750 1.849 -2.844 1.00 0.00 O +HETATM 31 C22 UNL 1 -6.943 2.556 -3.969 1.00 0.00 C +HETATM 32 O10 UNL 1 -7.992 3.375 -3.809 1.00 0.00 O +HETATM 33 O11 UNL 1 -6.303 2.520 -5.004 1.00 0.00 O +HETATM 34 C23 UNL 1 -5.056 1.178 -0.402 1.00 0.00 C +HETATM 35 C24 UNL 1 -4.874 2.686 -0.472 1.00 0.00 C +HETATM 36 C25 UNL 1 -4.920 0.536 0.849 1.00 0.00 C +HETATM 37 C26 UNL 1 -5.046 -0.852 0.989 1.00 0.00 C +HETATM 38 O12 UNL 1 -4.906 -1.521 2.176 1.00 0.00 O +HETATM 39 C27 UNL 1 -5.159 -0.802 3.375 1.00 0.00 C +HETATM 40 C28 UNL 1 -6.605 -0.388 3.596 1.00 0.00 C +HETATM 41 O13 UNL 1 -6.730 0.554 4.558 1.00 0.00 O +HETATM 42 O14 UNL 1 -7.603 -0.823 3.043 1.00 0.00 O +HETATM 43 C29 UNL 1 1.591 -4.504 -1.645 1.00 0.00 C +HETATM 44 O15 UNL 1 0.924 -4.818 -2.799 1.00 0.00 O +HETATM 45 C30 UNL 1 1.357 -4.211 -4.010 1.00 0.00 C +HETATM 46 C31 UNL 1 0.476 -4.679 -5.153 1.00 0.00 C +HETATM 47 O16 UNL 1 0.841 -4.124 -6.333 1.00 0.00 O +HETATM 48 O17 UNL 1 -0.457 -5.467 -5.113 1.00 0.00 O +HETATM 49 C32 UNL 1 2.801 -3.806 -1.585 1.00 0.00 C +HETATM 50 C33 UNL 1 3.466 -3.597 -0.357 1.00 0.00 C +HETATM 51 C34 UNL 1 4.874 -3.031 -0.368 1.00 0.00 C +HETATM 52 C35 UNL 1 5.037 -1.522 -0.387 1.00 0.00 C +HETATM 53 C36 UNL 1 4.927 -0.840 -1.548 1.00 0.00 C +HETATM 54 C37 UNL 1 5.291 0.611 -1.732 1.00 0.00 C +HETATM 55 O18 UNL 1 4.134 1.293 -2.226 1.00 0.00 O +HETATM 56 C38 UNL 1 4.180 1.577 -3.624 1.00 0.00 C +HETATM 57 C39 UNL 1 5.248 2.571 -4.094 1.00 0.00 C +HETATM 58 O19 UNL 1 4.908 3.218 -5.228 1.00 0.00 O +HETATM 59 O20 UNL 1 6.327 2.800 -3.566 1.00 0.00 O +HETATM 60 C40 UNL 1 5.907 1.291 -0.472 1.00 0.00 C +HETATM 61 C41 UNL 1 5.883 0.449 0.782 1.00 0.00 C +HETATM 62 C42 UNL 1 5.498 -0.835 0.811 1.00 0.00 C +HETATM 63 O21 UNL 1 5.492 -1.557 1.986 1.00 0.00 O +HETATM 64 C43 UNL 1 6.812 -1.818 2.460 1.00 0.00 C +HETATM 65 C44 UNL 1 6.781 -2.574 3.775 1.00 0.00 C +HETATM 66 O22 UNL 1 8.008 -3.026 4.124 1.00 0.00 O +HETATM 67 O23 UNL 1 5.830 -2.786 4.509 1.00 0.00 O +HETATM 68 C45 UNL 1 5.507 2.769 -0.234 1.00 0.00 C +HETATM 69 C46 UNL 1 4.077 3.156 0.104 1.00 0.00 C +HETATM 70 C47 UNL 1 3.369 2.493 1.120 1.00 0.00 C +HETATM 71 C48 UNL 1 2.099 2.920 1.561 1.00 0.00 C +HETATM 72 C49 UNL 1 1.415 2.112 2.639 1.00 0.00 C +HETATM 73 O24 UNL 1 1.360 2.842 3.867 1.00 0.00 O +HETATM 74 C50 UNL 1 2.421 2.678 4.680 1.00 0.00 C +HETATM 75 O25 UNL 1 2.269 3.456 5.764 1.00 0.00 O +HETATM 76 O26 UNL 1 3.388 1.954 4.544 1.00 0.00 O +HETATM 77 C51 UNL 1 1.546 4.087 1.006 1.00 0.00 C +HETATM 78 C52 UNL 1 2.234 4.731 -0.041 1.00 0.00 C +HETATM 79 C53 UNL 1 3.463 4.258 -0.514 1.00 0.00 C +HETATM 80 O27 UNL 1 4.151 4.874 -1.527 1.00 0.00 O +HETATM 81 C54 UNL 1 3.364 5.448 -2.568 1.00 0.00 C +HETATM 82 C55 UNL 1 3.252 6.955 -2.451 1.00 0.00 C +HETATM 83 O28 UNL 1 4.452 7.573 -2.382 1.00 0.00 O +HETATM 84 O29 UNL 1 2.219 7.605 -2.427 1.00 0.00 O +HETATM 85 C56 UNL 1 0.255 4.706 1.503 1.00 0.00 C +HETATM 86 C57 UNL 1 -1.033 4.091 1.008 1.00 0.00 C +HETATM 87 C58 UNL 1 -2.184 4.130 1.802 1.00 0.00 C +HETATM 88 O30 UNL 1 -2.124 4.659 3.063 1.00 0.00 O +HETATM 89 C59 UNL 1 -2.160 3.635 4.062 1.00 0.00 C +HETATM 90 C60 UNL 1 -3.521 3.524 4.727 1.00 0.00 C +HETATM 91 O31 UNL 1 -3.585 2.514 5.625 1.00 0.00 O +HETATM 92 O32 UNL 1 -4.507 4.220 4.532 1.00 0.00 O +HETATM 93 C61 UNL 1 -3.414 3.697 1.308 1.00 0.00 C +HETATM 94 C62 UNL 1 -3.521 3.171 0.012 1.00 0.00 C +HETATM 95 C63 UNL 1 -2.373 3.110 -0.798 1.00 0.00 C +HETATM 96 O33 UNL 1 -2.557 2.609 -2.061 1.00 0.00 O +HETATM 97 C64 UNL 1 -1.478 2.656 -2.980 1.00 0.00 C +HETATM 98 C65 UNL 1 -1.095 4.032 -3.502 1.00 0.00 C +HETATM 99 O34 UNL 1 -2.149 4.836 -3.748 1.00 0.00 O +HETATM 100 O35 UNL 1 0.045 4.414 -3.728 1.00 0.00 O +HETATM 101 C66 UNL 1 -1.146 3.572 -0.295 1.00 0.00 C +HETATM 102 O36 UNL 1 1.327 -2.664 4.682 1.00 0.00 O +HETATM 103 H1 UNL 1 3.605 -3.778 4.003 1.00 0.00 H +HETATM 104 H2 UNL 1 2.265 -4.688 3.361 1.00 0.00 H +HETATM 105 H3 UNL 1 1.192 -5.116 1.663 1.00 0.00 H +HETATM 106 H4 UNL 1 -0.223 -6.495 -1.370 1.00 0.00 H +HETATM 107 H5 UNL 1 -0.145 -6.612 0.341 1.00 0.00 H +HETATM 108 H6 UNL 1 -0.670 -4.464 3.801 1.00 0.00 H +HETATM 109 H7 UNL 1 -1.792 -3.349 3.027 1.00 0.00 H +HETATM 110 H8 UNL 1 -3.741 -4.759 5.542 1.00 0.00 H +HETATM 111 H9 UNL 1 -3.757 -3.862 1.890 1.00 0.00 H +HETATM 112 H10 UNL 1 -3.065 -4.663 -4.111 1.00 0.00 H +HETATM 113 H11 UNL 1 -4.328 -3.559 -4.589 1.00 0.00 H +HETATM 114 H12 UNL 1 -2.293 -0.788 -3.493 1.00 0.00 H +HETATM 115 H13 UNL 1 -1.792 -5.101 -2.474 1.00 0.00 H +HETATM 116 H14 UNL 1 -6.054 -3.516 -0.868 1.00 0.00 H +HETATM 117 H15 UNL 1 -5.855 -3.457 0.843 1.00 0.00 H +HETATM 118 H16 UNL 1 -5.724 -1.601 -2.254 1.00 0.00 H +HETATM 119 H17 UNL 1 -5.796 0.203 -3.636 1.00 0.00 H +HETATM 120 H18 UNL 1 -4.711 1.541 -3.216 1.00 0.00 H +HETATM 121 H19 UNL 1 -8.039 3.856 -4.657 1.00 0.00 H +HETATM 122 H20 UNL 1 -5.023 3.080 -1.482 1.00 0.00 H +HETATM 123 H21 UNL 1 -5.674 3.148 0.121 1.00 0.00 H +HETATM 124 H22 UNL 1 -4.687 1.156 1.707 1.00 0.00 H +HETATM 125 H23 UNL 1 -4.489 0.058 3.470 1.00 0.00 H +HETATM 126 H24 UNL 1 -4.908 -1.480 4.198 1.00 0.00 H +HETATM 127 H25 UNL 1 -7.697 0.717 4.576 1.00 0.00 H +HETATM 128 H26 UNL 1 2.383 -4.518 -4.246 1.00 0.00 H +HETATM 129 H27 UNL 1 1.270 -3.123 -3.935 1.00 0.00 H +HETATM 130 H28 UNL 1 0.163 -4.460 -6.955 1.00 0.00 H +HETATM 131 H29 UNL 1 3.289 -3.465 -2.493 1.00 0.00 H +HETATM 132 H30 UNL 1 5.457 -3.484 0.441 1.00 0.00 H +HETATM 133 H31 UNL 1 5.377 -3.431 -1.264 1.00 0.00 H +HETATM 134 H32 UNL 1 4.607 -1.359 -2.445 1.00 0.00 H +HETATM 135 H33 UNL 1 6.084 0.603 -2.495 1.00 0.00 H +HETATM 136 H34 UNL 1 4.313 0.649 -4.194 1.00 0.00 H +HETATM 137 H35 UNL 1 3.205 1.999 -3.883 1.00 0.00 H +HETATM 138 H36 UNL 1 5.691 3.802 -5.376 1.00 0.00 H +HETATM 139 H37 UNL 1 6.986 1.347 -0.694 1.00 0.00 H +HETATM 140 H38 UNL 1 6.208 0.932 1.699 1.00 0.00 H +HETATM 141 H39 UNL 1 7.351 -2.429 1.725 1.00 0.00 H +HETATM 142 H40 UNL 1 7.355 -0.887 2.651 1.00 0.00 H +HETATM 143 H41 UNL 1 7.855 -3.469 4.988 1.00 0.00 H +HETATM 144 H42 UNL 1 6.125 3.161 0.588 1.00 0.00 H +HETATM 145 H43 UNL 1 5.845 3.328 -1.114 1.00 0.00 H +HETATM 146 H44 UNL 1 3.808 1.626 1.611 1.00 0.00 H +HETATM 147 H45 UNL 1 0.385 1.894 2.329 1.00 0.00 H +HETATM 148 H46 UNL 1 1.888 1.132 2.777 1.00 0.00 H +HETATM 149 H47 UNL 1 3.095 3.300 6.265 1.00 0.00 H +HETATM 150 H48 UNL 1 1.791 5.631 -0.466 1.00 0.00 H +HETATM 151 H49 UNL 1 3.864 5.238 -3.520 1.00 0.00 H +HETATM 152 H50 UNL 1 2.367 5.003 -2.653 1.00 0.00 H +HETATM 153 H51 UNL 1 4.237 8.521 -2.260 1.00 0.00 H +HETATM 154 H52 UNL 1 0.232 5.767 1.223 1.00 0.00 H +HETATM 155 H53 UNL 1 0.289 4.714 2.598 1.00 0.00 H +HETATM 156 H54 UNL 1 -1.872 2.650 3.665 1.00 0.00 H +HETATM 157 H55 UNL 1 -1.438 3.914 4.838 1.00 0.00 H +HETATM 158 H56 UNL 1 -4.501 2.590 5.978 1.00 0.00 H +HETATM 159 H57 UNL 1 -4.305 3.792 1.926 1.00 0.00 H +HETATM 160 H58 UNL 1 -0.596 2.150 -2.575 1.00 0.00 H +HETATM 161 H59 UNL 1 -1.780 2.072 -3.857 1.00 0.00 H +HETATM 162 H60 UNL 1 -1.757 5.684 -4.041 1.00 0.00 H +HETATM 163 H61 UNL 1 -0.253 3.553 -0.913 1.00 0.00 H +HETATM 164 H62 UNL 1 0.873 -1.799 4.761 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 102 +CONECT 3 4 103 104 +CONECT 4 5 +CONECT 5 6 50 50 +CONECT 6 7 7 105 +CONECT 7 8 43 +CONECT 8 9 106 107 +CONECT 9 10 10 24 +CONECT 10 11 16 +CONECT 11 12 +CONECT 12 13 108 109 +CONECT 13 14 15 15 +CONECT 14 110 +CONECT 16 17 17 111 +CONECT 17 18 25 +CONECT 18 19 24 24 +CONECT 19 20 +CONECT 20 21 112 113 +CONECT 21 22 23 23 +CONECT 22 114 +CONECT 24 115 +CONECT 25 26 116 117 +CONECT 26 27 37 37 +CONECT 27 28 28 118 +CONECT 28 29 34 +CONECT 29 30 119 120 +CONECT 30 31 +CONECT 31 32 33 33 +CONECT 32 121 +CONECT 34 35 36 36 +CONECT 35 94 122 123 +CONECT 36 37 124 +CONECT 37 38 +CONECT 38 39 +CONECT 39 40 125 126 +CONECT 40 41 42 42 +CONECT 41 127 +CONECT 43 44 49 49 +CONECT 44 45 +CONECT 45 46 128 129 +CONECT 46 47 48 48 +CONECT 47 130 +CONECT 49 50 131 +CONECT 50 51 +CONECT 51 52 132 133 +CONECT 52 53 53 62 +CONECT 53 54 134 +CONECT 54 55 60 135 +CONECT 55 56 +CONECT 56 57 136 137 +CONECT 57 58 59 59 +CONECT 58 138 +CONECT 60 61 68 139 +CONECT 61 62 62 140 +CONECT 62 63 +CONECT 63 64 +CONECT 64 65 141 142 +CONECT 65 66 67 67 +CONECT 66 143 +CONECT 68 69 144 145 +CONECT 69 70 70 79 +CONECT 70 71 146 +CONECT 71 72 77 77 +CONECT 72 73 147 148 +CONECT 73 74 +CONECT 74 75 76 76 +CONECT 75 149 +CONECT 77 78 85 +CONECT 78 79 79 150 +CONECT 79 80 +CONECT 80 81 +CONECT 81 82 151 152 +CONECT 82 83 84 84 +CONECT 83 153 +CONECT 85 86 154 155 +CONECT 86 87 101 101 +CONECT 87 88 93 93 +CONECT 88 89 +CONECT 89 90 156 157 +CONECT 90 91 92 92 +CONECT 91 158 +CONECT 93 94 159 +CONECT 94 95 95 +CONECT 95 96 101 +CONECT 96 97 +CONECT 97 98 160 161 +CONECT 98 99 100 100 +CONECT 99 162 +CONECT 101 163 +CONECT 102 164 +END diff --git a/structures_3d/GRFACYXUEIAQGM-SYIFUDGMSA-N.sdf b/structures_3d/GRFACYXUEIAQGM-SYIFUDGMSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..836b0c8250aa6428d4a61df71a3029fbef056e06 --- /dev/null +++ b/structures_3d/GRFACYXUEIAQGM-SYIFUDGMSA-N.sdf @@ -0,0 +1,339 @@ + + RDKit 3D + +164170 0 0 0 0 0 0 0 0999 V2000 + 1.7830 -1.5710 2.8044 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9642 -2.5608 3.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8448 -3.7734 3.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5487 -3.7850 1.9877 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8550 -4.0137 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6497 -4.7129 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0269 -4.9972 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2128 -5.8714 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5235 -5.1185 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0612 -4.7585 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3293 -5.1058 1.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5911 -4.4092 3.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6876 -5.0265 4.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0262 -4.2481 5.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2506 -6.0984 3.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3006 -4.1218 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0240 -3.8240 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4664 -4.1433 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2199 -3.8326 -2.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5539 -3.7230 -3.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5845 -2.5579 -3.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0450 -1.4100 -3.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5053 -2.5721 -4.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2305 -4.7970 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3744 -3.1444 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3053 -1.6322 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4937 -0.9926 -1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3808 0.4013 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6071 0.9942 -2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7497 1.8490 -2.8442 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9426 2.5561 -3.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9924 3.3752 -3.8088 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3029 2.5205 -5.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0563 1.1783 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8738 2.6861 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9200 0.5360 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0464 -0.8520 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9057 -1.5206 2.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1586 -0.8019 3.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6054 -0.3875 3.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7302 0.5540 4.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6035 -0.8226 3.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5914 -4.5037 -1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9241 -4.8180 -2.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3574 -4.2112 -4.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4756 -4.6787 -5.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8413 -4.1243 -6.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4572 -5.4674 -5.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8006 -3.8060 -1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4664 -3.5973 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8742 -3.0315 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0367 -1.5218 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9273 -0.8405 -1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2912 0.6112 -1.7318 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.1342 1.2929 -2.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1804 1.5769 -3.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2480 2.5706 -4.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9081 3.2180 -5.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3272 2.8000 -3.5656 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9070 1.2911 -0.4718 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.8829 0.4492 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4977 -0.8348 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4922 -1.5574 1.9861 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8122 -1.8180 2.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7807 -2.5736 3.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0082 -3.0256 4.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8296 -2.7860 4.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5071 2.7691 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0772 3.1555 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3686 2.4932 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0992 2.9203 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4147 2.1116 2.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3598 2.8417 3.8666 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4208 2.6778 4.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2695 3.4563 5.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3876 1.9535 4.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5462 4.0873 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2339 4.7310 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4627 4.2582 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1506 4.8743 -1.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3640 5.4477 -2.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2522 6.9549 -2.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4519 7.5726 -2.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2193 7.6055 -2.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2547 4.7062 1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0333 4.0907 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1835 4.1296 1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1239 4.6586 3.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1599 3.6349 4.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5210 3.5244 4.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5855 2.5138 5.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5072 4.2198 4.5321 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4141 3.6967 1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5207 3.1715 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3729 3.1102 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5572 2.6089 -2.0614 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4776 2.6555 -2.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0952 4.0320 -3.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1493 4.8362 -3.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0448 4.4139 -3.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1465 3.5716 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3270 -2.6640 4.6817 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6052 -3.7780 4.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2653 -4.6878 3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1918 -5.1162 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2233 -6.4948 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1450 -6.6118 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6703 -4.4641 3.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7923 -3.3489 3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7411 -4.7592 5.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7567 -3.8616 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0652 -4.6632 -4.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3281 -3.5586 -4.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2932 -0.7880 -3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7921 -5.1005 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0543 -3.5158 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8547 -3.4565 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7242 -1.6007 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7962 0.2027 -3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7114 1.5408 -3.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0394 3.8559 -4.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0233 3.0798 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6737 3.1481 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6866 1.1556 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4888 0.0580 3.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9077 -1.4798 4.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6968 0.7173 4.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3826 -4.5183 -4.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2697 -3.1227 -3.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1630 -4.4597 -6.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2892 -3.4654 -2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4571 -3.4837 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3768 -3.4315 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6074 -1.3591 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0842 0.6026 -2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3130 0.6489 -4.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2047 1.9992 -3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6910 3.8024 -5.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9857 1.3466 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2083 0.9320 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3514 -2.4290 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3551 -0.8867 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8547 -3.4689 4.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1253 3.1612 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8446 3.3283 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8077 1.6256 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3847 1.8936 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8875 1.1318 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0946 3.2996 6.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7906 5.6305 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8642 5.2382 -3.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3671 5.0031 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2370 8.5214 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2324 5.7669 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2886 4.7145 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8721 2.6501 3.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4384 3.9143 4.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5006 2.5897 5.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3047 3.7920 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5955 2.1496 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7799 2.0717 -3.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7567 5.6838 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2535 3.5530 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8726 -1.7985 4.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 10 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 21 23 2 0 + 18 24 2 0 + 17 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 31 33 2 0 + 28 34 1 0 + 34 35 1 0 + 34 36 2 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 40 42 2 0 + 7 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 46 48 2 0 + 43 49 2 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 2 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 57 59 2 0 + 54 60 1 0 + 60 61 1 0 + 61 62 2 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 65 67 2 0 + 60 68 1 0 + 68 69 1 0 + 69 70 2 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 74 76 2 0 + 71 77 2 0 + 77 78 1 0 + 78 79 2 0 + 79 80 1 0 + 80 81 1 0 + 81 82 1 0 + 82 83 1 0 + 82 84 2 0 + 77 85 1 0 + 85 86 1 0 + 86 87 1 0 + 87 88 1 0 + 88 89 1 0 + 89 90 1 0 + 90 91 1 0 + 90 92 2 0 + 87 93 2 0 + 93 94 1 0 + 94 95 2 0 + 95 96 1 0 + 96 97 1 0 + 97 98 1 0 + 98 99 1 0 + 98100 2 0 + 95101 1 0 + 2102 1 0 + 50 5 2 0 + 24 9 1 0 + 37 26 2 0 + 94 35 1 0 + 62 52 1 0 + 79 69 1 0 +101 86 2 0 + 3103 1 0 + 3104 1 0 + 6105 1 0 + 8106 1 0 + 8107 1 0 + 12108 1 0 + 12109 1 0 + 14110 1 0 + 16111 1 0 + 20112 1 0 + 20113 1 0 + 22114 1 0 + 24115 1 0 + 25116 1 0 + 25117 1 0 + 27118 1 0 + 29119 1 0 + 29120 1 0 + 32121 1 0 + 35122 1 0 + 35123 1 0 + 36124 1 0 + 39125 1 0 + 39126 1 0 + 41127 1 0 + 45128 1 0 + 45129 1 0 + 47130 1 0 + 49131 1 0 + 51132 1 0 + 51133 1 0 + 53134 1 0 + 54135 1 6 + 56136 1 0 + 56137 1 0 + 58138 1 0 + 60139 1 6 + 61140 1 0 + 64141 1 0 + 64142 1 0 + 66143 1 0 + 68144 1 0 + 68145 1 0 + 70146 1 0 + 72147 1 0 + 72148 1 0 + 75149 1 0 + 78150 1 0 + 81151 1 0 + 81152 1 0 + 83153 1 0 + 85154 1 0 + 85155 1 0 + 89156 1 0 + 89157 1 0 + 91158 1 0 + 93159 1 0 + 97160 1 0 + 97161 1 0 + 99162 1 0 +101163 1 0 +102164 1 0 +M END diff --git a/structures_3d/GRFACYXUEIAQGM-SYIFUDGMSA-N.xyz b/structures_3d/GRFACYXUEIAQGM-SYIFUDGMSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..12284142bc1d59399981e6f0e6c61869e2673562 --- /dev/null +++ b/structures_3d/GRFACYXUEIAQGM-SYIFUDGMSA-N.xyz @@ -0,0 +1,166 @@ +164 + +O 1.783014 -1.571046 2.804433 +C 1.964184 -2.560757 3.489775 +C 2.844772 -3.773431 3.218668 +O 3.548745 -3.784994 1.987728 +C 2.855003 -4.013663 0.833246 +C 1.649691 -4.712865 0.769676 +C 1.026894 -4.997195 -0.458675 +C -0.212754 -5.871359 -0.466682 +C -1.523531 -5.118546 -0.350550 +C -2.061198 -4.758481 0.893296 +O -1.329327 -5.105798 1.999504 +C -1.591146 -4.409194 3.210949 +C -2.687551 -5.026491 4.058382 +O -3.026229 -4.248083 5.110909 +O -3.250638 -6.098371 3.880954 +C -3.300650 -4.121806 0.940565 +C -4.024026 -3.823984 -0.232442 +C -3.466405 -4.143339 -1.480649 +O -4.219926 -3.832621 -2.581401 +C -3.553934 -3.723010 -3.833747 +C -2.584469 -2.557861 -3.967624 +O -3.044984 -1.410000 -3.429607 +O -1.505348 -2.572119 -4.542393 +C -2.230503 -4.796999 -1.528398 +C -5.374393 -3.144416 -0.092835 +C -5.305279 -1.632180 -0.145967 +C -5.493744 -0.992565 -1.380061 +C -5.380779 0.401294 -1.528976 +C -5.607099 0.994223 -2.901977 +O -6.749690 1.849023 -2.844164 +C -6.942579 2.556107 -3.968897 +O -7.992378 3.375174 -3.808832 +O -6.302865 2.520471 -5.004326 +C -5.056261 1.178344 -0.401882 +C -4.873775 2.686150 -0.472475 +C -4.920013 0.535982 0.848578 +C -5.046445 -0.852007 0.988609 +O -4.905718 -1.520624 2.176437 +C -5.158570 -0.801903 3.375291 +C -6.605430 -0.387505 3.595861 +O -6.730163 0.553993 4.557663 +O -7.603456 -0.822640 3.043220 +C 1.591395 -4.503669 -1.645063 +O 0.924132 -4.818007 -2.798753 +C 1.357403 -4.211164 -4.010343 +C 0.475647 -4.678690 -5.153257 +O 0.841319 -4.124327 -6.332639 +O -0.457164 -5.467434 -5.112813 +C 2.800602 -3.806011 -1.585433 +C 3.466402 -3.597283 -0.356952 +C 4.874241 -3.031463 -0.368394 +C 5.036749 -1.521835 -0.387365 +C 4.927296 -0.840491 -1.547543 +C 5.291174 0.611218 -1.731761 +O 4.134168 1.292899 -2.226265 +C 4.180371 1.576935 -3.624381 +C 5.247975 2.570566 -4.094019 +O 4.908105 3.218030 -5.228078 +O 6.327164 2.800029 -3.565641 +C 5.907000 1.291147 -0.471791 +C 5.882852 0.449229 0.781728 +C 5.497740 -0.834805 0.811460 +O 5.492152 -1.557352 1.986131 +C 6.812176 -1.817970 2.459721 +C 6.780695 -2.573560 3.775125 +O 8.008214 -3.025555 4.124382 +O 5.829616 -2.785951 4.509019 +C 5.507111 2.769133 -0.234448 +C 4.077190 3.155536 0.104481 +C 3.368603 2.493176 1.119555 +C 2.099171 2.920260 1.561112 +C 1.414712 2.111592 2.638841 +O 1.359757 2.841678 3.866636 +C 2.420824 2.677833 4.680030 +O 2.269455 3.456329 5.764227 +O 3.387557 1.953522 4.543767 +C 1.546204 4.087284 1.006284 +C 2.233946 4.730982 -0.040803 +C 3.462735 4.258152 -0.514324 +O 4.150551 4.874343 -1.527246 +C 3.363997 5.447675 -2.567703 +C 3.252242 6.954895 -2.450661 +O 4.451864 7.572577 -2.382108 +O 2.219252 7.605467 -2.427209 +C 0.254687 4.706222 1.503340 +C -1.033272 4.090731 1.007903 +C -2.183503 4.129550 1.801605 +O -2.123880 4.658584 3.063413 +C -2.159897 3.634898 4.061765 +C -3.521036 3.524368 4.727129 +O -3.585463 2.513835 5.625475 +O -4.507235 4.219831 4.532124 +C -3.414072 3.696735 1.308400 +C -3.520740 3.171479 0.012089 +C -2.372915 3.110167 -0.798363 +O -2.557192 2.608920 -2.061434 +C -1.477638 2.655544 -2.980317 +C -1.095183 4.032021 -3.502406 +O -2.149302 4.836208 -3.747886 +O 0.044764 4.413872 -3.727594 +C -1.146491 3.571650 -0.294949 +O 1.327004 -2.664024 4.681675 +H 3.605220 -3.778038 4.002767 +H 2.265332 -4.687786 3.361356 +H 1.191824 -5.116246 1.663319 +H -0.223327 -6.494786 -1.370094 +H -0.144951 -6.611800 0.340529 +H -0.670318 -4.464147 3.800523 +H -1.792291 -3.348857 3.027189 +H -3.741099 -4.759167 5.542096 +H -3.756676 -3.861628 1.890311 +H -3.065164 -4.663210 -4.110911 +H -4.328092 -3.558608 -4.588979 +H -2.293180 -0.787998 -3.492937 +H -1.792145 -5.100515 -2.474490 +H -6.054261 -3.515828 -0.868428 +H -5.854717 -3.456514 0.842849 +H -5.724220 -1.600712 -2.254152 +H -5.796170 0.202713 -3.635507 +H -4.711352 1.540821 -3.216031 +H -8.039413 3.855944 -4.656981 +H -5.023349 3.079833 -1.481617 +H -5.673682 3.148061 0.120861 +H -4.686553 1.155557 1.706914 +H -4.488768 0.058016 3.470091 +H -4.907706 -1.479823 4.197668 +H -7.696811 0.717313 4.576029 +H 2.382580 -4.518330 -4.245890 +H 1.269666 -3.122692 -3.934982 +H 0.162999 -4.459735 -6.955469 +H 3.289219 -3.465439 -2.493288 +H 5.457076 -3.483670 0.441368 +H 5.376786 -3.431472 -1.264134 +H 4.607427 -1.359059 -2.445161 +H 6.084151 0.602566 -2.495187 +H 4.313021 0.648920 -4.194126 +H 3.204697 1.999187 -3.882673 +H 5.691039 3.802376 -5.375650 +H 6.985718 1.346646 -0.693806 +H 6.208302 0.931974 1.698958 +H 7.351360 -2.429018 1.725465 +H 7.355111 -0.886700 2.651067 +H 7.854670 -3.468947 4.987873 +H 6.125339 3.161183 0.588213 +H 5.844597 3.328278 -1.114108 +H 3.807741 1.625578 1.610923 +H 0.384731 1.893570 2.329489 +H 1.887548 1.131799 2.776735 +H 3.094633 3.299636 6.265384 +H 1.790632 5.630502 -0.465700 +H 3.864167 5.238171 -3.519784 +H 2.367139 5.003144 -2.653243 +H 4.237044 8.521441 -2.260213 +H 0.232412 5.766915 1.222629 +H 0.288618 4.714483 2.598159 +H -1.872125 2.650083 3.665435 +H -1.438433 3.914302 4.838435 +H -4.500569 2.589689 5.978498 +H -4.304662 3.792005 1.925888 +H -0.595525 2.149599 -2.574681 +H -1.779937 2.071674 -3.857324 +H -1.756731 5.683810 -4.040998 +H -0.253456 3.553041 -0.912550 +H 0.872601 -1.798526 4.761412 diff --git a/structures_3d/GRVFOGOEDUUMBP-UHFFFAOYSA-N.pdb b/structures_3d/GRVFOGOEDUUMBP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d81cc9d87f34e2e03a673636ecb4385b8c0ba820 --- /dev/null +++ b/structures_3d/GRVFOGOEDUUMBP-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +END diff --git a/structures_3d/GRVFOGOEDUUMBP-UHFFFAOYSA-N.sdf b/structures_3d/GRVFOGOEDUUMBP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f04e916d7e561ed8125425d622e8a62e90c77391 --- /dev/null +++ b/structures_3d/GRVFOGOEDUUMBP-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/GRVFOGOEDUUMBP-UHFFFAOYSA-N.xyz b/structures_3d/GRVFOGOEDUUMBP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..88eb44aa340685899073a8fe3f7488356b366e16 --- /dev/null +++ b/structures_3d/GRVFOGOEDUUMBP-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Na 0.000000 0.000000 0.000000 diff --git a/structures_3d/GRWQEXZZWRVXDZ-UHFFFAOYSA-N.pdb b/structures_3d/GRWQEXZZWRVXDZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c4abc6abddf18621b3ebd439134d827b646f7b56 --- /dev/null +++ b/structures_3d/GRWQEXZZWRVXDZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,61 @@ +HETATM 1 C1 UNL 1 -2.448 -2.537 1.504 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.862 -3.214 0.357 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.392 -2.823 -0.897 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.506 -1.751 -0.999 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.084 -1.058 0.145 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.562 -1.464 1.400 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.136 0.087 0.065 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.603 1.355 -0.100 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.040 1.648 -0.214 1.00 0.00 C +HETATM 10 C10 UNL 1 -2.497 2.895 -0.381 1.00 0.00 C +HETATM 11 C11 UNL 1 -1.545 4.038 -0.456 1.00 0.00 C +HETATM 12 O1 UNL 1 -1.970 5.180 -0.610 1.00 0.00 O +HETATM 13 C12 UNL 1 -0.105 3.748 -0.338 1.00 0.00 C +HETATM 14 C13 UNL 1 0.332 2.493 -0.171 1.00 0.00 C +HETATM 15 O2 UNL 1 1.699 2.288 -0.060 1.00 0.00 O +HETATM 16 C14 UNL 1 2.177 1.014 0.097 1.00 0.00 C +HETATM 17 C15 UNL 1 3.567 0.887 0.196 1.00 0.00 C +HETATM 18 C16 UNL 1 4.117 -0.372 0.364 1.00 0.00 C +HETATM 19 C17 UNL 1 3.300 -1.495 0.396 1.00 0.00 C +HETATM 20 C18 UNL 1 1.918 -1.369 0.314 1.00 0.00 C +HETATM 21 C19 UNL 1 1.334 -0.100 0.163 1.00 0.00 C +HETATM 22 O3 UNL 1 3.846 -2.744 0.479 1.00 0.00 O +HETATM 23 O4 UNL 1 5.467 -0.490 0.525 1.00 0.00 O +HETATM 24 O5 UNL 1 -3.847 3.167 -0.490 1.00 0.00 O +HETATM 25 O6 UNL 1 -1.041 -1.364 -2.226 1.00 0.00 O +HETATM 26 H1 UNL 1 -2.815 -2.845 2.480 1.00 0.00 H +HETATM 27 H2 UNL 1 -3.553 -4.050 0.442 1.00 0.00 H +HETATM 28 H3 UNL 1 -2.725 -3.364 -1.778 1.00 0.00 H +HETATM 29 H4 UNL 1 -1.244 -0.944 2.302 1.00 0.00 H +HETATM 30 H5 UNL 1 -2.766 0.844 -0.170 1.00 0.00 H +HETATM 31 H6 UNL 1 0.568 4.593 -0.392 1.00 0.00 H +HETATM 32 H7 UNL 1 4.204 1.764 0.159 1.00 0.00 H +HETATM 33 H8 UNL 1 1.310 -2.269 0.348 1.00 0.00 H +HETATM 34 H9 UNL 1 4.633 -2.731 -0.096 1.00 0.00 H +HETATM 35 H10 UNL 1 5.602 -1.224 1.153 1.00 0.00 H +HETATM 36 H11 UNL 1 -3.898 4.139 -0.608 1.00 0.00 H +HETATM 37 H12 UNL 1 -1.435 -1.932 -2.908 1.00 0.00 H +CONECT 1 2 2 6 26 +CONECT 2 3 27 +CONECT 3 4 4 28 +CONECT 4 5 25 +CONECT 5 6 6 7 +CONECT 6 29 +CONECT 7 8 8 21 +CONECT 8 9 14 +CONECT 9 10 10 30 +CONECT 10 11 24 +CONECT 11 12 12 13 +CONECT 13 14 14 31 +CONECT 14 15 +CONECT 15 16 +CONECT 16 17 21 21 +CONECT 17 18 18 32 +CONECT 18 19 23 +CONECT 19 20 20 22 +CONECT 20 21 33 +CONECT 22 34 +CONECT 23 35 +CONECT 24 36 +CONECT 25 37 +END diff --git a/structures_3d/GRWQEXZZWRVXDZ-UHFFFAOYSA-N.sdf b/structures_3d/GRWQEXZZWRVXDZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6d3e83f3ba1a22ec223e116224544d11d90b3f23 --- /dev/null +++ b/structures_3d/GRWQEXZZWRVXDZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,82 @@ + + RDKit 3D + + 37 40 0 0 0 0 0 0 0 0999 V2000 + -2.4482 -2.5373 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8624 -3.2144 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3921 -2.8232 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5062 -1.7506 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0840 -1.0582 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5617 -1.4640 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1364 0.0868 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6026 1.3547 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0398 1.6485 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4965 2.8952 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5453 4.0381 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9702 5.1798 -0.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1055 3.7481 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3317 2.4926 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6990 2.2876 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1774 1.0144 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5666 0.8868 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1174 -0.3722 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3001 -1.4953 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9179 -1.3693 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3343 -0.0995 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8462 -2.7437 0.4793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4669 -0.4899 0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8471 3.1669 -0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0413 -1.3640 -2.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8151 -2.8449 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5533 -4.0498 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7253 -3.3636 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2440 -0.9441 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7657 0.8435 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5685 4.5929 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2041 1.7644 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3103 -2.2691 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6335 -2.7312 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6025 -1.2236 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8981 4.1394 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4352 -1.9318 -2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 19 22 1 0 + 18 23 1 0 + 10 24 1 0 + 4 25 1 0 + 6 1 1 0 + 21 7 1 0 + 14 8 1 0 + 21 16 2 0 + 1 26 1 0 + 2 27 1 0 + 3 28 1 0 + 6 29 1 0 + 9 30 1 0 + 13 31 1 0 + 17 32 1 0 + 20 33 1 0 + 22 34 1 0 + 23 35 1 0 + 24 36 1 0 + 25 37 1 0 +M END diff --git a/structures_3d/GRWQEXZZWRVXDZ-UHFFFAOYSA-N.xyz b/structures_3d/GRWQEXZZWRVXDZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c43d9ddb53b2955c8146bb83484199993d22fd89 --- /dev/null +++ b/structures_3d/GRWQEXZZWRVXDZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,39 @@ +37 + +C -2.448168 -2.537325 1.504236 +C -2.862395 -3.214404 0.357487 +C -2.392115 -2.823220 -0.897049 +C -1.506218 -1.750591 -0.999390 +C -1.083982 -1.058152 0.145286 +C -1.561720 -1.464005 1.400433 +C -0.136398 0.086831 0.065329 +C -0.602579 1.354676 -0.099655 +C -2.039819 1.648496 -0.213934 +C -2.496522 2.895223 -0.381367 +C -1.545299 4.038105 -0.456392 +O -1.970247 5.179844 -0.609542 +C -0.105455 3.748116 -0.338085 +C 0.331696 2.492620 -0.171025 +O 1.698993 2.287611 -0.059857 +C 2.177353 1.014427 0.097073 +C 3.566566 0.886812 0.196453 +C 4.117363 -0.372188 0.364299 +C 3.300057 -1.495327 0.396349 +C 1.917899 -1.369259 0.314427 +C 1.334275 -0.099516 0.163283 +O 3.846212 -2.743716 0.479290 +O 5.466854 -0.489934 0.525234 +O -3.847059 3.166884 -0.489973 +O -1.041349 -1.363977 -2.226472 +H -2.815060 -2.844928 2.480433 +H -3.553277 -4.049810 0.442296 +H -2.725317 -3.363631 -1.777669 +H -1.244049 -0.944143 2.301680 +H -2.765705 0.843515 -0.170290 +H 0.568462 4.592925 -0.391757 +H 4.204148 1.764391 0.159282 +H 1.310289 -2.269079 0.348359 +H 4.633478 -2.731221 -0.096098 +H 5.602454 -1.223599 1.153119 +H -3.898148 4.139372 -0.607883 +H -1.435220 -1.931822 -2.907910 diff --git a/structures_3d/GRXKLBBBQUKJJZ-UHFFFAOYSA-N.pdb b/structures_3d/GRXKLBBBQUKJJZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fb63e6322b8c88156d13960413ca630813525b48 --- /dev/null +++ b/structures_3d/GRXKLBBBQUKJJZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 3.495 1.278 -0.255 1.00 0.00 C +HETATM 2 P1 UNL 1 2.435 -0.104 -0.605 1.00 0.00 P +HETATM 3 O1 UNL 1 1.087 0.246 0.217 1.00 0.00 O +HETATM 4 C2 UNL 1 0.027 -0.710 0.188 1.00 0.00 C +HETATM 5 C3 UNL 1 -1.310 0.016 -0.156 1.00 0.00 C +HETATM 6 C4 UNL 1 -2.474 -0.989 -0.225 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.175 0.691 -1.538 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.653 1.108 0.874 1.00 0.00 C +HETATM 9 C7 UNL 1 0.039 -1.435 1.533 1.00 0.00 C +HETATM 10 F1 UNL 1 1.930 -0.116 -2.093 1.00 0.00 F +HETATM 11 O2 UNL 1 3.016 -1.440 -0.245 1.00 0.00 O +HETATM 12 H1 UNL 1 3.732 1.324 0.812 1.00 0.00 H +HETATM 13 H2 UNL 1 4.431 1.192 -0.814 1.00 0.00 H +HETATM 14 H3 UNL 1 3.011 2.216 -0.541 1.00 0.00 H +HETATM 15 H4 UNL 1 0.230 -1.450 -0.596 1.00 0.00 H +HETATM 16 H5 UNL 1 -2.693 -1.426 0.755 1.00 0.00 H +HETATM 17 H6 UNL 1 -3.394 -0.504 -0.572 1.00 0.00 H +HETATM 18 H7 UNL 1 -2.249 -1.807 -0.918 1.00 0.00 H +HETATM 19 H8 UNL 1 -2.113 1.174 -1.836 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.920 -0.042 -2.311 1.00 0.00 H +HETATM 21 H10 UNL 1 -0.397 1.462 -1.537 1.00 0.00 H +HETATM 22 H11 UNL 1 -2.563 1.648 0.584 1.00 0.00 H +HETATM 23 H12 UNL 1 -1.834 0.685 1.868 1.00 0.00 H +HETATM 24 H13 UNL 1 -0.849 1.846 0.963 1.00 0.00 H +HETATM 25 H14 UNL 1 -0.727 -2.212 1.589 1.00 0.00 H +HETATM 26 H15 UNL 1 -0.095 -0.739 2.367 1.00 0.00 H +HETATM 27 H16 UNL 1 1.012 -1.913 1.694 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 10 11 11 +CONECT 3 4 +CONECT 4 5 9 15 +CONECT 5 6 7 8 +CONECT 6 16 17 18 +CONECT 7 19 20 21 +CONECT 8 22 23 24 +CONECT 9 25 26 27 +END diff --git a/structures_3d/GRXKLBBBQUKJJZ-UHFFFAOYSA-N.sdf b/structures_3d/GRXKLBBBQUKJJZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a9da20daa0c3574b297a40dc68beaf4e9e967032 --- /dev/null +++ b/structures_3d/GRXKLBBBQUKJJZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,58 @@ + + RDKit 3D + + 27 26 0 0 0 0 0 0 0 0999 V2000 + 3.4953 1.2784 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4349 -0.1043 -0.6052 P 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0873 0.2461 0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0270 -0.7099 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3095 0.0156 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4740 -0.9891 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1753 0.6912 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6534 1.1083 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0393 -1.4347 1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9296 -0.1156 -2.0926 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0159 -1.4397 -0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7323 1.3238 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4310 1.1923 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0108 2.2160 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2304 -1.4503 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6925 -1.4260 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3937 -0.5040 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2490 -1.8072 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1131 1.1740 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9202 -0.0422 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3973 1.4625 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5628 1.6477 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8337 0.6850 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8490 1.8465 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7272 -2.2116 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0948 -0.7391 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0117 -1.9135 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 5 8 1 0 + 4 9 1 0 + 2 10 1 0 + 2 11 2 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 4 15 1 0 + 6 16 1 0 + 6 17 1 0 + 6 18 1 0 + 7 19 1 0 + 7 20 1 0 + 7 21 1 0 + 8 22 1 0 + 8 23 1 0 + 8 24 1 0 + 9 25 1 0 + 9 26 1 0 + 9 27 1 0 +M END diff --git a/structures_3d/GRXKLBBBQUKJJZ-UHFFFAOYSA-N.xyz b/structures_3d/GRXKLBBBQUKJJZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dae48234738bdef31385d964e1b6e5a72e9b5087 --- /dev/null +++ b/structures_3d/GRXKLBBBQUKJJZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C 3.495333 1.278431 -0.254730 +P 2.434904 -0.104322 -0.605240 +O 1.087281 0.246069 0.216955 +C 0.027049 -0.709895 0.188496 +C -1.309536 0.015551 -0.155796 +C -2.474030 -0.989107 -0.224571 +C -1.175334 0.691217 -1.537776 +C -1.653382 1.108298 0.874161 +C 0.039339 -1.434722 1.532769 +F 1.929627 -0.115637 -2.092588 +O 3.015906 -1.439721 -0.244821 +H 3.732339 1.323842 0.811708 +H 4.431032 1.192323 -0.813591 +H 3.010846 2.215978 -0.540969 +H 0.230372 -1.450313 -0.596391 +H -2.692531 -1.426007 0.755156 +H -3.393704 -0.504018 -0.571837 +H -2.248990 -1.807161 -0.917811 +H -2.113134 1.173963 -1.835989 +H -0.920250 -0.042154 -2.311020 +H -0.397329 1.462498 -1.536847 +H -2.562806 1.647679 0.584359 +H -1.833670 0.684984 1.867557 +H -0.849026 1.846459 0.962587 +H -0.727196 -2.211650 1.588656 +H -0.094766 -0.739103 2.367074 +H 1.011654 -1.913479 1.693827 diff --git a/structures_3d/GRYLNZFGIOXLOG-UHFFFAOYSA-N.pdb b/structures_3d/GRYLNZFGIOXLOG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5312d3300632b21a5448367f84f010aadf3b7d89 --- /dev/null +++ b/structures_3d/GRYLNZFGIOXLOG-UHFFFAOYSA-N.pdb @@ -0,0 +1,8 @@ +HETATM 1 N1 UNL 1 -0.410 -0.068 -0.047 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -1.297 -0.889 0.150 1.00 0.00 O +HETATM 3 O2 UNL 1 0.849 -0.460 0.364 1.00 0.00 O +HETATM 4 O3 UNL 1 -0.414 1.053 -0.544 1.00 0.00 O1- +HETATM 5 H1 UNL 1 1.272 0.364 0.078 1.00 0.00 H +CONECT 1 2 2 3 4 +CONECT 3 5 +END diff --git a/structures_3d/GRYLNZFGIOXLOG-UHFFFAOYSA-N.sdf b/structures_3d/GRYLNZFGIOXLOG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cd59f50bf057403588f6f8120084e7272f17841d --- /dev/null +++ b/structures_3d/GRYLNZFGIOXLOG-UHFFFAOYSA-N.sdf @@ -0,0 +1,15 @@ + + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.4103 -0.0678 -0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2969 -0.8893 0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8494 -0.4602 0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4138 1.0531 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2716 0.3643 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 3 5 1 0 +M CHG 2 1 1 4 -1 +M END diff --git a/structures_3d/GRYLNZFGIOXLOG-UHFFFAOYSA-N.xyz b/structures_3d/GRYLNZFGIOXLOG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..668cedda593011671bf96176d47d7cdf5fcfd6ef --- /dev/null +++ b/structures_3d/GRYLNZFGIOXLOG-UHFFFAOYSA-N.xyz @@ -0,0 +1,7 @@ +5 + +N -0.410322 -0.067849 -0.047189 +O -1.296922 -0.889336 0.149580 +O 0.849424 -0.460210 0.363569 +O -0.413809 1.053135 -0.544041 +H 1.271630 0.364260 0.078081 diff --git a/structures_3d/GSDHBERFHGECTJ-UHFFFAOYSA-N.pdb b/structures_3d/GSDHBERFHGECTJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b7bfd43d0cfd59c542949cf354b6a4c6907701bc --- /dev/null +++ b/structures_3d/GSDHBERFHGECTJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,220 @@ +HETATM 1 C1 UNL 1 -1.547 -0.605 -7.030 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.381 -1.855 -6.788 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.972 -1.916 -5.383 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.939 -2.167 -4.285 1.00 0.00 C +HETATM 5 O1 UNL 1 -2.645 -2.181 -3.050 1.00 0.00 O +HETATM 6 C5 UNL 1 -1.950 -2.421 -1.896 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.627 -2.840 -1.848 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.010 -3.112 -0.622 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.680 -2.999 0.610 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.043 -2.560 0.559 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.672 -2.258 -0.698 1.00 0.00 C +HETATM 12 C11 UNL 1 -4.108 -1.748 -0.804 1.00 0.00 C +HETATM 13 O2 UNL 1 -4.121 -0.337 -1.045 1.00 0.00 O +HETATM 14 C12 UNL 1 -5.243 0.343 -0.472 1.00 0.00 C +HETATM 15 C13 UNL 1 -4.770 1.053 0.780 1.00 0.00 C +HETATM 16 C14 UNL 1 -4.934 0.404 2.020 1.00 0.00 C +HETATM 17 O3 UNL 1 -5.760 -0.692 2.040 1.00 0.00 O +HETATM 18 C15 UNL 1 -6.418 -1.029 3.262 1.00 0.00 C +HETATM 19 C16 UNL 1 -7.538 -0.050 3.612 1.00 0.00 C +HETATM 20 C17 UNL 1 -8.631 -0.018 2.541 1.00 0.00 C +HETATM 21 C18 UNL 1 -9.750 0.943 2.919 1.00 0.00 C +HETATM 22 C19 UNL 1 -4.240 0.859 3.132 1.00 0.00 C +HETATM 23 C20 UNL 1 -3.417 1.976 3.028 1.00 0.00 C +HETATM 24 C21 UNL 1 -3.316 2.722 1.837 1.00 0.00 C +HETATM 25 C22 UNL 1 -4.054 2.295 0.708 1.00 0.00 C +HETATM 26 C23 UNL 1 -4.044 3.148 -0.425 1.00 0.00 C +HETATM 27 C24 UNL 1 -3.429 4.408 -0.409 1.00 0.00 C +HETATM 28 C25 UNL 1 -2.684 4.788 0.691 1.00 0.00 C +HETATM 29 C26 UNL 1 -2.505 3.883 1.737 1.00 0.00 C +HETATM 30 C27 UNL 1 -1.385 4.233 2.692 1.00 0.00 C +HETATM 31 C28 UNL 1 -1.789 5.615 3.181 1.00 0.00 C +HETATM 32 C29 UNL 1 -1.562 6.503 1.965 1.00 0.00 C +HETATM 33 O4 UNL 1 -2.145 6.049 0.714 1.00 0.00 O +HETATM 34 O5 UNL 1 -0.141 6.716 1.868 1.00 0.00 O +HETATM 35 C30 UNL 1 0.555 5.539 1.737 1.00 0.00 C +HETATM 36 C31 UNL 1 -0.011 4.277 1.990 1.00 0.00 C +HETATM 37 C32 UNL 1 0.661 3.124 1.484 1.00 0.00 C +HETATM 38 C33 UNL 1 0.068 1.847 1.474 1.00 0.00 C +HETATM 39 C34 UNL 1 0.597 0.805 0.722 1.00 0.00 C +HETATM 40 C35 UNL 1 1.793 0.983 0.051 1.00 0.00 C +HETATM 41 C36 UNL 1 2.560 2.139 0.244 1.00 0.00 C +HETATM 42 C37 UNL 1 4.004 2.134 -0.214 1.00 0.00 C +HETATM 43 O6 UNL 1 4.840 1.870 0.918 1.00 0.00 O +HETATM 44 C38 UNL 1 5.744 0.772 0.725 1.00 0.00 C +HETATM 45 C39 UNL 1 5.059 -0.580 0.573 1.00 0.00 C +HETATM 46 C40 UNL 1 4.144 -1.072 1.556 1.00 0.00 C +HETATM 47 C41 UNL 1 3.379 -2.252 1.301 1.00 0.00 C +HETATM 48 C42 UNL 1 2.404 -2.682 2.252 1.00 0.00 C +HETATM 49 C43 UNL 1 1.395 -3.803 2.022 1.00 0.00 C +HETATM 50 C44 UNL 1 -0.062 -3.320 1.871 1.00 0.00 C +HETATM 51 C45 UNL 1 -0.837 -3.222 3.041 1.00 0.00 C +HETATM 52 C46 UNL 1 -2.151 -2.793 2.996 1.00 0.00 C +HETATM 53 C47 UNL 1 -2.732 -2.465 1.780 1.00 0.00 C +HETATM 54 O7 UNL 1 -0.413 -3.574 4.293 1.00 0.00 O +HETATM 55 C48 UNL 1 0.993 -3.795 4.406 1.00 0.00 C +HETATM 56 C49 UNL 1 1.494 -4.674 3.272 1.00 0.00 C +HETATM 57 O8 UNL 1 1.682 -2.555 4.585 1.00 0.00 O +HETATM 58 C50 UNL 1 2.374 -2.067 3.512 1.00 0.00 C +HETATM 59 C51 UNL 1 3.124 -0.931 3.770 1.00 0.00 C +HETATM 60 C52 UNL 1 3.965 -0.420 2.790 1.00 0.00 C +HETATM 61 C53 UNL 1 3.659 -2.957 0.114 1.00 0.00 C +HETATM 62 C54 UNL 1 4.616 -2.522 -0.803 1.00 0.00 C +HETATM 63 C55 UNL 1 5.323 -1.346 -0.578 1.00 0.00 C +HETATM 64 O9 UNL 1 6.257 -0.862 -1.456 1.00 0.00 O +HETATM 65 C56 UNL 1 6.997 -1.838 -2.189 1.00 0.00 C +HETATM 66 C57 UNL 1 8.301 -1.205 -2.677 1.00 0.00 C +HETATM 67 C58 UNL 1 9.206 -0.674 -1.559 1.00 0.00 C +HETATM 68 C59 UNL 1 9.672 -1.749 -0.589 1.00 0.00 C +HETATM 69 C60 UNL 1 1.953 3.256 0.885 1.00 0.00 C +HETATM 70 C61 UNL 1 2.557 4.528 0.889 1.00 0.00 C +HETATM 71 C62 UNL 1 1.852 5.664 1.270 1.00 0.00 C +HETATM 72 O10 UNL 1 2.243 -0.007 -0.784 1.00 0.00 O +HETATM 73 C63 UNL 1 1.549 -0.017 -2.038 1.00 0.00 C +HETATM 74 C64 UNL 1 2.075 1.057 -2.992 1.00 0.00 C +HETATM 75 C65 UNL 1 1.588 0.874 -4.430 1.00 0.00 C +HETATM 76 C66 UNL 1 2.340 -0.231 -5.163 1.00 0.00 C +HETATM 77 H1 UNL 1 -0.675 -0.573 -6.374 1.00 0.00 H +HETATM 78 H2 UNL 1 -2.141 0.297 -6.857 1.00 0.00 H +HETATM 79 H3 UNL 1 -1.189 -0.585 -8.063 1.00 0.00 H +HETATM 80 H4 UNL 1 -3.205 -1.866 -7.514 1.00 0.00 H +HETATM 81 H5 UNL 1 -1.776 -2.749 -6.981 1.00 0.00 H +HETATM 82 H6 UNL 1 -3.718 -2.722 -5.348 1.00 0.00 H +HETATM 83 H7 UNL 1 -3.529 -0.995 -5.165 1.00 0.00 H +HETATM 84 H8 UNL 1 -1.458 -3.136 -4.467 1.00 0.00 H +HETATM 85 H9 UNL 1 -1.189 -1.370 -4.269 1.00 0.00 H +HETATM 86 H10 UNL 1 -0.039 -2.968 -2.750 1.00 0.00 H +HETATM 87 H11 UNL 1 1.026 -3.425 -0.663 1.00 0.00 H +HETATM 88 H12 UNL 1 -4.621 -2.239 -1.644 1.00 0.00 H +HETATM 89 H13 UNL 1 -4.700 -2.023 0.071 1.00 0.00 H +HETATM 90 H14 UNL 1 -5.614 1.057 -1.211 1.00 0.00 H +HETATM 91 H15 UNL 1 -6.085 -0.337 -0.296 1.00 0.00 H +HETATM 92 H16 UNL 1 -5.709 -1.155 4.087 1.00 0.00 H +HETATM 93 H17 UNL 1 -6.857 -2.022 3.108 1.00 0.00 H +HETATM 94 H18 UNL 1 -7.130 0.960 3.739 1.00 0.00 H +HETATM 95 H19 UNL 1 -7.975 -0.343 4.574 1.00 0.00 H +HETATM 96 H20 UNL 1 -8.214 0.285 1.573 1.00 0.00 H +HETATM 97 H21 UNL 1 -9.049 -1.022 2.414 1.00 0.00 H +HETATM 98 H22 UNL 1 -9.380 1.970 2.982 1.00 0.00 H +HETATM 99 H23 UNL 1 -10.189 0.673 3.887 1.00 0.00 H +HETATM 100 H24 UNL 1 -10.545 0.913 2.168 1.00 0.00 H +HETATM 101 H25 UNL 1 -4.282 0.352 4.088 1.00 0.00 H +HETATM 102 H26 UNL 1 -2.883 2.275 3.927 1.00 0.00 H +HETATM 103 H27 UNL 1 -4.583 2.876 -1.330 1.00 0.00 H +HETATM 104 H28 UNL 1 -3.525 5.070 -1.264 1.00 0.00 H +HETATM 105 H29 UNL 1 -1.308 3.563 3.551 1.00 0.00 H +HETATM 106 H30 UNL 1 -2.838 5.642 3.505 1.00 0.00 H +HETATM 107 H31 UNL 1 -1.165 5.937 4.022 1.00 0.00 H +HETATM 108 H32 UNL 1 -1.999 7.487 2.163 1.00 0.00 H +HETATM 109 H33 UNL 1 -0.870 1.652 1.975 1.00 0.00 H +HETATM 110 H34 UNL 1 0.057 -0.133 0.649 1.00 0.00 H +HETATM 111 H35 UNL 1 4.292 3.096 -0.643 1.00 0.00 H +HETATM 112 H36 UNL 1 4.180 1.414 -1.018 1.00 0.00 H +HETATM 113 H37 UNL 1 6.396 1.027 -0.117 1.00 0.00 H +HETATM 114 H38 UNL 1 6.403 0.728 1.601 1.00 0.00 H +HETATM 115 H39 UNL 1 1.657 -4.448 1.182 1.00 0.00 H +HETATM 116 H40 UNL 1 -2.733 -2.719 3.910 1.00 0.00 H +HETATM 117 H41 UNL 1 -3.764 -2.146 1.821 1.00 0.00 H +HETATM 118 H42 UNL 1 1.128 -4.349 5.340 1.00 0.00 H +HETATM 119 H43 UNL 1 2.531 -4.991 3.449 1.00 0.00 H +HETATM 120 H44 UNL 1 0.872 -5.571 3.171 1.00 0.00 H +HETATM 121 H45 UNL 1 3.051 -0.434 4.734 1.00 0.00 H +HETATM 122 H46 UNL 1 4.507 0.491 3.027 1.00 0.00 H +HETATM 123 H47 UNL 1 3.157 -3.889 -0.118 1.00 0.00 H +HETATM 124 H48 UNL 1 4.771 -3.110 -1.702 1.00 0.00 H +HETATM 125 H49 UNL 1 7.221 -2.720 -1.577 1.00 0.00 H +HETATM 126 H50 UNL 1 6.410 -2.150 -3.060 1.00 0.00 H +HETATM 127 H51 UNL 1 8.853 -1.936 -3.278 1.00 0.00 H +HETATM 128 H52 UNL 1 8.059 -0.362 -3.333 1.00 0.00 H +HETATM 129 H53 UNL 1 10.088 -0.214 -2.020 1.00 0.00 H +HETATM 130 H54 UNL 1 8.695 0.122 -1.002 1.00 0.00 H +HETATM 131 H55 UNL 1 8.839 -2.142 0.005 1.00 0.00 H +HETATM 132 H56 UNL 1 10.405 -1.330 0.111 1.00 0.00 H +HETATM 133 H57 UNL 1 10.146 -2.579 -1.120 1.00 0.00 H +HETATM 134 H58 UNL 1 3.560 4.678 0.502 1.00 0.00 H +HETATM 135 H59 UNL 1 2.294 6.647 1.139 1.00 0.00 H +HETATM 136 H60 UNL 1 1.737 -1.007 -2.466 1.00 0.00 H +HETATM 137 H61 UNL 1 0.464 0.068 -1.906 1.00 0.00 H +HETATM 138 H62 UNL 1 1.740 2.040 -2.635 1.00 0.00 H +HETATM 139 H63 UNL 1 3.171 1.085 -2.976 1.00 0.00 H +HETATM 140 H64 UNL 1 1.748 1.812 -4.977 1.00 0.00 H +HETATM 141 H65 UNL 1 0.512 0.669 -4.448 1.00 0.00 H +HETATM 142 H66 UNL 1 2.176 -1.208 -4.699 1.00 0.00 H +HETATM 143 H67 UNL 1 3.418 -0.027 -5.168 1.00 0.00 H +HETATM 144 H68 UNL 1 2.006 -0.295 -6.204 1.00 0.00 H +CONECT 1 2 77 78 79 +CONECT 2 3 80 81 +CONECT 3 4 82 83 +CONECT 4 5 84 85 +CONECT 5 6 +CONECT 6 7 11 11 +CONECT 7 8 8 86 +CONECT 8 9 87 +CONECT 9 10 50 50 +CONECT 10 11 53 53 +CONECT 11 12 +CONECT 12 13 88 89 +CONECT 13 14 +CONECT 14 15 90 91 +CONECT 15 16 16 25 +CONECT 16 17 22 +CONECT 17 18 +CONECT 18 19 92 93 +CONECT 19 20 94 95 +CONECT 20 21 96 97 +CONECT 21 98 99 100 +CONECT 22 23 23 101 +CONECT 23 24 102 +CONECT 24 25 29 29 +CONECT 25 26 26 +CONECT 26 27 103 +CONECT 27 28 28 104 +CONECT 28 29 33 +CONECT 29 30 +CONECT 30 31 36 105 +CONECT 31 32 106 107 +CONECT 32 33 34 108 +CONECT 34 35 +CONECT 35 36 71 71 +CONECT 36 37 37 +CONECT 37 38 69 +CONECT 38 39 39 109 +CONECT 39 40 110 +CONECT 40 41 41 72 +CONECT 41 42 69 +CONECT 42 43 111 112 +CONECT 43 44 +CONECT 44 45 113 114 +CONECT 45 46 63 63 +CONECT 46 47 60 60 +CONECT 47 48 48 61 +CONECT 48 49 58 +CONECT 49 50 56 115 +CONECT 50 51 +CONECT 51 52 52 54 +CONECT 52 53 116 +CONECT 53 117 +CONECT 54 55 +CONECT 55 56 57 118 +CONECT 56 119 120 +CONECT 57 58 +CONECT 58 59 59 +CONECT 59 60 121 +CONECT 60 122 +CONECT 61 62 62 123 +CONECT 62 63 124 +CONECT 63 64 +CONECT 64 65 +CONECT 65 66 125 126 +CONECT 66 67 127 128 +CONECT 67 68 129 130 +CONECT 68 131 132 133 +CONECT 69 70 70 +CONECT 70 71 134 +CONECT 71 135 +CONECT 72 73 +CONECT 73 74 136 137 +CONECT 74 75 138 139 +CONECT 75 76 140 141 +CONECT 76 142 143 144 +END diff --git a/structures_3d/GSDHBERFHGECTJ-UHFFFAOYSA-N.sdf b/structures_3d/GSDHBERFHGECTJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a0025eb951e2df20159bda8d20bbfb9d6507c39b --- /dev/null +++ b/structures_3d/GSDHBERFHGECTJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,305 @@ + + RDKit 3D + +144156 0 0 0 0 0 0 0 0999 V2000 + -1.5471 -0.6055 -7.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3807 -1.8554 -6.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9724 -1.9155 -5.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9388 -2.1667 -4.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6449 -2.1805 -3.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9502 -2.4214 -1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6274 -2.8396 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0100 -3.1118 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6796 -2.9989 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0426 -2.5605 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6718 -2.2580 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1081 -1.7480 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1205 -0.3373 -1.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2433 0.3429 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7699 1.0535 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9339 0.4040 2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7599 -0.6921 2.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4181 -1.0293 3.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5378 -0.0500 3.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6312 -0.0177 2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7502 0.9429 2.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2398 0.8590 3.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4165 1.9758 3.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3160 2.7221 1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0542 2.2954 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0442 3.1476 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4292 4.4077 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6844 4.7881 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5053 3.8834 1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3848 4.2334 2.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7893 5.6151 3.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5622 6.5028 1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1445 6.0495 0.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1409 6.7156 1.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5550 5.5386 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0109 4.2768 1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6611 3.1236 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0682 1.8475 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5970 0.8051 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7931 0.9830 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5600 2.1389 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0037 2.1336 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8403 1.8704 0.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7442 0.7724 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0588 -0.5800 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1440 -1.0722 1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3789 -2.2524 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4042 -2.6819 2.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3945 -3.8030 2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0623 -3.3198 1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8373 -3.2219 3.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1506 -2.7927 2.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7325 -2.4654 1.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4125 -3.5739 4.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9927 -3.7952 4.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4945 -4.6739 3.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6817 -2.5552 4.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3740 -2.0673 3.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1241 -0.9308 3.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9648 -0.4203 2.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6592 -2.9567 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6163 -2.5217 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3229 -1.3461 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2571 -0.8618 -1.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9968 -1.8380 -2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3010 -1.2053 -2.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2059 -0.6736 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6725 -1.7490 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9529 3.2558 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5565 4.5284 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8521 5.6635 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2429 -0.0067 -0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5490 -0.0174 -2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0750 1.0570 -2.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5884 0.8742 -4.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3404 -0.2315 -5.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6748 -0.5734 -6.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1409 0.2969 -6.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1886 -0.5855 -8.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2051 -1.8657 -7.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7763 -2.7492 -6.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7181 -2.7219 -5.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5295 -0.9955 -5.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4583 -3.1357 -4.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1886 -1.3703 -4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0385 -2.9681 -2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0258 -3.4248 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6207 -2.2386 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7002 -2.0227 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6145 1.0572 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0854 -0.3368 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7086 -1.1554 4.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8571 -2.0217 3.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1301 0.9598 3.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9751 -0.3434 4.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2139 0.2851 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0487 -1.0220 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3796 1.9702 2.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1887 0.6732 3.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5451 0.9128 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2821 0.3517 4.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8829 2.2748 3.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5829 2.8759 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5248 5.0702 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3084 3.5627 3.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8381 5.6418 3.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1650 5.9370 4.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9993 7.4874 2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8702 1.6516 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0569 -0.1329 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2919 3.0959 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1797 1.4138 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3957 1.0266 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4032 0.7281 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6570 -4.4479 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7331 -2.7195 3.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7640 -2.1456 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1278 -4.3491 5.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5308 -4.9907 3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8720 -5.5708 3.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0508 -0.4335 4.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5072 0.4910 3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1570 -3.8889 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7709 -3.1099 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2211 -2.7202 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4102 -2.1504 -3.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8531 -1.9361 -3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0591 -0.3620 -3.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0883 -0.2140 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6948 0.1222 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8395 -2.1421 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4051 -1.3305 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1457 -2.5793 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5599 4.6779 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2938 6.6474 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7371 -1.0067 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4644 0.0680 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7400 2.0400 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1705 1.0850 -2.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7477 1.8118 -4.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5116 0.6687 -4.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1764 -1.2079 -4.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4184 -0.0270 -5.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0063 -0.2949 -6.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 16 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 32 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 2 0 + 52 53 1 0 + 51 54 1 0 + 54 55 1 0 + 55 56 1 0 + 55 57 1 0 + 57 58 1 0 + 58 59 2 0 + 59 60 1 0 + 47 61 1 0 + 61 62 2 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 41 69 1 0 + 69 70 2 0 + 70 71 1 0 + 40 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 11 6 2 0 + 25 15 1 0 + 33 28 1 0 + 71 35 2 0 + 50 9 2 0 + 53 10 2 0 + 29 24 2 0 + 36 30 1 0 + 69 37 1 0 + 63 45 2 0 + 60 46 2 0 + 58 48 1 0 + 56 49 1 0 + 1 77 1 0 + 1 78 1 0 + 1 79 1 0 + 2 80 1 0 + 2 81 1 0 + 3 82 1 0 + 3 83 1 0 + 4 84 1 0 + 4 85 1 0 + 7 86 1 0 + 8 87 1 0 + 12 88 1 0 + 12 89 1 0 + 14 90 1 0 + 14 91 1 0 + 18 92 1 0 + 18 93 1 0 + 19 94 1 0 + 19 95 1 0 + 20 96 1 0 + 20 97 1 0 + 21 98 1 0 + 21 99 1 0 + 21100 1 0 + 22101 1 0 + 23102 1 0 + 26103 1 0 + 27104 1 0 + 30105 1 0 + 31106 1 0 + 31107 1 0 + 32108 1 0 + 38109 1 0 + 39110 1 0 + 42111 1 0 + 42112 1 0 + 44113 1 0 + 44114 1 0 + 49115 1 0 + 52116 1 0 + 53117 1 0 + 55118 1 0 + 56119 1 0 + 56120 1 0 + 59121 1 0 + 60122 1 0 + 61123 1 0 + 62124 1 0 + 65125 1 0 + 65126 1 0 + 66127 1 0 + 66128 1 0 + 67129 1 0 + 67130 1 0 + 68131 1 0 + 68132 1 0 + 68133 1 0 + 70134 1 0 + 71135 1 0 + 73136 1 0 + 73137 1 0 + 74138 1 0 + 74139 1 0 + 75140 1 0 + 75141 1 0 + 76142 1 0 + 76143 1 0 + 76144 1 0 +M END diff --git a/structures_3d/GSDHBERFHGECTJ-UHFFFAOYSA-N.xyz b/structures_3d/GSDHBERFHGECTJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1615f8e3e9d4ab9aa63da37f20bf05668734cc2e --- /dev/null +++ b/structures_3d/GSDHBERFHGECTJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,146 @@ +144 + +C -1.547066 -0.605478 -7.029517 +C -2.380750 -1.855398 -6.788248 +C -2.972436 -1.915526 -5.382816 +C -1.938762 -2.166737 -4.284920 +O -2.644902 -2.180544 -3.049774 +C -1.950241 -2.421372 -1.896113 +C -0.627433 -2.839639 -1.848205 +C -0.009958 -3.111774 -0.622430 +C -0.679598 -2.998891 0.610445 +C -2.042631 -2.560467 0.558588 +C -2.671823 -2.258022 -0.697894 +C -4.108143 -1.748014 -0.804131 +O -4.120524 -0.337315 -1.045340 +C -5.243262 0.342872 -0.472159 +C -4.769937 1.053468 0.779822 +C -4.933945 0.404024 2.020365 +O -5.759931 -0.692057 2.039832 +C -6.418136 -1.029291 3.261772 +C -7.537843 -0.050010 3.612250 +C -8.631203 -0.017651 2.541000 +C -9.750162 0.942901 2.919209 +C -4.239776 0.859014 3.131906 +C -3.416530 1.975819 3.028252 +C -3.316046 2.722144 1.836717 +C -4.054198 2.295412 0.708491 +C -4.044222 3.147608 -0.425202 +C -3.429182 4.407742 -0.409076 +C -2.684408 4.788075 0.690757 +C -2.505259 3.883367 1.736815 +C -1.384762 4.233434 2.691757 +C -1.789342 5.615068 3.180841 +C -1.562190 6.502770 1.964706 +O -2.144504 6.049488 0.714051 +O -0.140895 6.715572 1.868049 +C 0.554956 5.538603 1.737334 +C -0.010948 4.276798 1.989980 +C 0.661070 3.123556 1.483726 +C 0.068186 1.847474 1.473631 +C 0.596983 0.805068 0.721568 +C 1.793062 0.983019 0.050961 +C 2.560032 2.138910 0.244441 +C 4.003661 2.133556 -0.213539 +O 4.840327 1.870395 0.917988 +C 5.744181 0.772414 0.725480 +C 5.058785 -0.579970 0.572895 +C 4.143991 -1.072151 1.555726 +C 3.378931 -2.252358 1.301102 +C 2.404227 -2.681890 2.252258 +C 1.394546 -3.802964 2.022438 +C -0.062253 -3.319763 1.870880 +C -0.837261 -3.221940 3.040546 +C -2.150637 -2.792664 2.996227 +C -2.732490 -2.465391 1.779751 +O -0.412541 -3.573863 4.292825 +C 0.992746 -3.795242 4.405579 +C 1.494479 -4.673880 3.271995 +O 1.681696 -2.555177 4.585204 +C 2.373977 -2.067341 3.512326 +C 3.124073 -0.930818 3.770132 +C 3.964809 -0.420258 2.790067 +C 3.659212 -2.956737 0.113707 +C 4.616278 -2.521691 -0.803173 +C 5.322875 -1.346120 -0.577884 +O 6.257092 -0.861793 -1.456476 +C 6.996763 -1.838043 -2.188897 +C 8.301006 -1.205302 -2.676875 +C 9.205916 -0.673608 -1.558647 +C 9.672466 -1.749033 -0.588568 +C 1.952856 3.255777 0.884702 +C 2.556539 4.528402 0.888825 +C 1.852072 5.663516 1.269869 +O 2.242942 -0.006694 -0.784320 +C 1.548963 -0.017377 -2.038441 +C 2.075048 1.056987 -2.992233 +C 1.588377 0.874187 -4.430317 +C 2.340425 -0.231480 -5.163161 +H -0.674848 -0.573427 -6.373984 +H -2.140920 0.296906 -6.856823 +H -1.188641 -0.585494 -8.063415 +H -3.205059 -1.865741 -7.513828 +H -1.776326 -2.749159 -6.981086 +H -3.718105 -2.721915 -5.348203 +H -3.529485 -0.995478 -5.164666 +H -1.458292 -3.135711 -4.466781 +H -1.188621 -1.370278 -4.269490 +H -0.038544 -2.968096 -2.749560 +H 1.025788 -3.424786 -0.662815 +H -4.620722 -2.238640 -1.644459 +H -4.700169 -2.022677 0.070900 +H -5.614454 1.057181 -1.211239 +H -6.085403 -0.336761 -0.296162 +H -5.708626 -1.155362 4.086823 +H -6.857108 -2.021701 3.108231 +H -7.130122 0.959794 3.739247 +H -7.975131 -0.343392 4.573665 +H -8.213858 0.285127 1.573493 +H -9.048710 -1.022008 2.414223 +H -9.379582 1.970160 2.982072 +H -10.188722 0.673215 3.886750 +H -10.545074 0.912825 2.167604 +H -4.282054 0.351672 4.087767 +H -2.882897 2.274807 3.926700 +H -4.582862 2.875903 -1.329650 +H -3.524804 5.070237 -1.263716 +H -1.308424 3.562681 3.551269 +H -2.838056 5.641766 3.504999 +H -1.164985 5.937032 4.021703 +H -1.999283 7.487377 2.163084 +H -0.870213 1.651615 1.975398 +H 0.056948 -0.132950 0.648808 +H 4.291904 3.095926 -0.643165 +H 4.179734 1.413823 -1.017916 +H 6.395659 1.026648 -0.116839 +H 6.403212 0.728065 1.600893 +H 1.656961 -4.447913 1.182014 +H -2.733095 -2.719499 3.910154 +H -3.763957 -2.145594 1.820911 +H 1.127763 -4.349124 5.340227 +H 2.530848 -4.990664 3.449155 +H 0.871955 -5.570778 3.170887 +H 3.050800 -0.433501 4.733934 +H 4.507221 0.490982 3.026873 +H 3.156954 -3.888856 -0.118310 +H 4.770914 -3.109874 -1.702363 +H 7.221102 -2.720224 -1.576976 +H 6.410168 -2.150370 -3.060481 +H 8.853080 -1.936138 -3.277737 +H 8.059078 -0.362002 -3.333086 +H 10.088254 -0.213959 -2.020119 +H 8.694847 0.122172 -1.001926 +H 8.839499 -2.142129 0.004823 +H 10.405102 -1.330460 0.110807 +H 10.145688 -2.579299 -1.120077 +H 3.559878 4.677869 0.501908 +H 2.293807 6.647414 1.139323 +H 1.737106 -1.006749 -2.465749 +H 0.464441 0.068023 -1.906120 +H 1.740032 2.039950 -2.634626 +H 3.170504 1.084976 -2.976072 +H 1.747749 1.811812 -4.976863 +H 0.511647 0.668728 -4.447931 +H 2.176371 -1.207854 -4.699235 +H 3.418410 -0.026969 -5.168496 +H 2.006311 -0.294864 -6.204116 diff --git a/structures_3d/GSOYBOSABZKPMC-UHFFFAOYSA-N.pdb b/structures_3d/GSOYBOSABZKPMC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aa29a1aaf75e647e9290f2e3a49d6221f34db6c3 --- /dev/null +++ b/structures_3d/GSOYBOSABZKPMC-UHFFFAOYSA-N.pdb @@ -0,0 +1,56 @@ +HETATM 1 I1 UNL 1 6.727 0.082 1.403 1.00 0.00 I +HETATM 2 C1 UNL 1 4.707 -0.170 0.997 1.00 0.00 C +HETATM 3 C2 UNL 1 3.780 0.747 1.490 1.00 0.00 C +HETATM 4 C3 UNL 1 2.420 0.578 1.216 1.00 0.00 C +HETATM 5 C4 UNL 1 1.975 -0.505 0.440 1.00 0.00 C +HETATM 6 C5 UNL 1 2.921 -1.428 -0.035 1.00 0.00 C +HETATM 7 C6 UNL 1 4.281 -1.259 0.239 1.00 0.00 C +HETATM 8 C7 UNL 1 0.505 -0.682 0.135 1.00 0.00 C +HETATM 9 N1 UNL 1 -0.032 0.025 -1.127 1.00 0.00 N1+ +HETATM 10 C8 UNL 1 -1.497 -0.407 -1.381 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.496 -0.111 -0.288 1.00 0.00 C +HETATM 12 C10 UNL 1 -3.168 1.121 -0.244 1.00 0.00 C +HETATM 13 C11 UNL 1 -4.084 1.397 0.776 1.00 0.00 C +HETATM 14 C12 UNL 1 -4.342 0.441 1.755 1.00 0.00 C +HETATM 15 C13 UNL 1 -3.697 -0.793 1.718 1.00 0.00 C +HETATM 16 C14 UNL 1 -2.782 -1.070 0.699 1.00 0.00 C +HETATM 17 I2 UNL 1 -5.701 0.853 3.270 1.00 0.00 I +HETATM 18 C15 UNL 1 0.056 1.536 -0.973 1.00 0.00 C +HETATM 19 C16 UNL 1 0.777 -0.381 -2.356 1.00 0.00 C +HETATM 20 H1 UNL 1 4.104 1.591 2.096 1.00 0.00 H +HETATM 21 H2 UNL 1 1.718 1.299 1.631 1.00 0.00 H +HETATM 22 H3 UNL 1 2.617 -2.297 -0.615 1.00 0.00 H +HETATM 23 H4 UNL 1 4.998 -1.987 -0.137 1.00 0.00 H +HETATM 24 H5 UNL 1 -0.079 -0.318 0.988 1.00 0.00 H +HETATM 25 H6 UNL 1 0.283 -1.750 0.018 1.00 0.00 H +HETATM 26 H7 UNL 1 -1.817 0.081 -2.311 1.00 0.00 H +HETATM 27 H8 UNL 1 -1.476 -1.486 -1.583 1.00 0.00 H +HETATM 28 H9 UNL 1 -3.003 1.880 -1.006 1.00 0.00 H +HETATM 29 H10 UNL 1 -4.596 2.358 0.789 1.00 0.00 H +HETATM 30 H11 UNL 1 -3.906 -1.550 2.471 1.00 0.00 H +HETATM 31 H12 UNL 1 -2.308 -2.050 0.686 1.00 0.00 H +HETATM 32 H13 UNL 1 -0.398 1.827 -0.022 1.00 0.00 H +HETATM 33 H14 UNL 1 -0.471 2.001 -1.813 1.00 0.00 H +HETATM 34 H15 UNL 1 1.107 1.836 -0.994 1.00 0.00 H +HETATM 35 H16 UNL 1 1.798 -0.002 -2.260 1.00 0.00 H +HETATM 36 H17 UNL 1 0.308 0.063 -3.240 1.00 0.00 H +HETATM 37 H18 UNL 1 0.771 -1.472 -2.431 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 7 7 +CONECT 3 4 4 20 +CONECT 4 5 21 +CONECT 5 6 6 8 +CONECT 6 7 22 +CONECT 7 23 +CONECT 8 9 24 25 +CONECT 9 10 18 19 +CONECT 10 11 26 27 +CONECT 11 12 16 16 +CONECT 12 13 13 28 +CONECT 13 14 29 +CONECT 14 15 15 17 +CONECT 15 16 30 +CONECT 16 31 +CONECT 18 32 33 34 +CONECT 19 35 36 37 +END diff --git a/structures_3d/GSOYBOSABZKPMC-UHFFFAOYSA-N.sdf b/structures_3d/GSOYBOSABZKPMC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..274067b1cafcf4b8ae6e3219a3823893e0118816 --- /dev/null +++ b/structures_3d/GSOYBOSABZKPMC-UHFFFAOYSA-N.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 37 38 0 0 0 0 0 0 0 0999 V2000 + 6.7273 0.0816 1.4031 I 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7066 -0.1699 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7805 0.7468 1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4204 0.5779 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9749 -0.5049 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9214 -1.4277 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2815 -1.2587 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5054 -0.6819 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0319 0.0254 -1.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4969 -0.4068 -1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4959 -0.1113 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1685 1.1207 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0841 1.3975 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3422 0.4414 1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6973 -0.7928 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7819 -1.0696 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7011 0.8532 3.2700 I 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0556 1.5362 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7771 -0.3809 -2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1037 1.5913 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7175 1.2986 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6168 -2.2971 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9982 -1.9868 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0789 -0.3182 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2826 -1.7502 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8167 0.0810 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4761 -1.4859 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0032 1.8800 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5963 2.3580 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9056 -1.5505 2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3083 -2.0500 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3978 1.8269 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4710 2.0010 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1069 1.8364 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7978 -0.0016 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3080 0.0628 -3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7712 -1.4722 -2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 9 18 1 0 + 9 19 1 0 + 7 2 2 0 + 16 11 2 0 + 3 20 1 0 + 4 21 1 0 + 6 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 10 26 1 0 + 10 27 1 0 + 12 28 1 0 + 13 29 1 0 + 15 30 1 0 + 16 31 1 0 + 18 32 1 0 + 18 33 1 0 + 18 34 1 0 + 19 35 1 0 + 19 36 1 0 + 19 37 1 0 +M CHG 1 9 1 +M END diff --git a/structures_3d/GSOYBOSABZKPMC-UHFFFAOYSA-N.xyz b/structures_3d/GSOYBOSABZKPMC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..409c753acc7f303c9b1f352a9a168c33b6d95edb --- /dev/null +++ b/structures_3d/GSOYBOSABZKPMC-UHFFFAOYSA-N.xyz @@ -0,0 +1,39 @@ +37 + +I 6.727343 0.081614 1.403096 +C 4.706623 -0.169917 0.997090 +C 3.780477 0.746826 1.489723 +C 2.420426 0.577910 1.215812 +C 1.974903 -0.504873 0.440398 +C 2.921402 -1.427677 -0.034992 +C 4.281494 -1.258671 0.238860 +C 0.505447 -0.681910 0.135089 +N -0.031903 0.025382 -1.126826 +C -1.496884 -0.406815 -1.380910 +C -2.495926 -0.111277 -0.287927 +C -3.168493 1.120750 -0.243653 +C -4.084114 1.397476 0.775529 +C -4.342184 0.441365 1.755245 +C -3.697265 -0.792819 1.718042 +C -2.781859 -1.069618 0.698742 +I -5.701061 0.853201 3.270022 +C 0.055571 1.536209 -0.973443 +C 0.777127 -0.380878 -2.356384 +H 4.103707 1.591339 2.095652 +H 1.717527 1.298623 1.630547 +H 2.616813 -2.297127 -0.615099 +H 4.998162 -1.986780 -0.136718 +H -0.078910 -0.318171 0.988186 +H 0.282565 -1.750151 0.017702 +H -1.816710 0.081035 -2.311137 +H -1.476099 -1.485875 -1.582778 +H -3.003165 1.879999 -1.006159 +H -4.596254 2.357950 0.789300 +H -3.905562 -1.550456 2.471467 +H -2.308306 -2.049995 0.685927 +H -0.397814 1.826889 -0.022345 +H -0.470963 2.001002 -1.812558 +H 1.106866 1.836423 -0.994422 +H 1.797791 -0.001565 -2.259614 +H 0.307992 0.062814 -3.240242 +H 0.771239 -1.472234 -2.431223 diff --git a/structures_3d/GTTBUPHLSQKZEG-UHFFFAOYSA-M.pdb b/structures_3d/GTTBUPHLSQKZEG-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..851795a9dd41ffac6af7f9c3e93ea0d6d54b64ba --- /dev/null +++ b/structures_3d/GTTBUPHLSQKZEG-UHFFFAOYSA-M.pdb @@ -0,0 +1,129 @@ +HETATM 1 CL1 UNL 1 -0.565 1.089 3.076 1.00 0.00 CL +HETATM 2 AL1 UNL 1 -0.081 0.375 0.962 1.00 0.00 AL +HETATM 3 N1 UNL 1 0.721 1.715 -0.098 1.00 0.00 N +HETATM 4 C1 UNL 1 2.021 1.815 -0.436 1.00 0.00 C +HETATM 5 N2 UNL 1 3.127 1.122 0.113 1.00 0.00 N +HETATM 6 C2 UNL 1 3.134 -0.039 0.487 1.00 0.00 C +HETATM 7 N3 UNL 1 1.965 -0.783 0.369 1.00 0.00 N +HETATM 8 C3 UNL 1 2.060 -1.891 0.848 1.00 0.00 C +HETATM 9 N4 UNL 1 1.061 -2.798 0.789 1.00 0.00 N +HETATM 10 C4 UNL 1 -0.154 -2.521 0.624 1.00 0.00 C +HETATM 11 N5 UNL 1 -0.759 -1.338 0.484 1.00 0.00 N +HETATM 12 C5 UNL 1 -2.010 -1.636 0.128 1.00 0.00 C +HETATM 13 N6 UNL 1 -2.966 -0.878 -0.148 1.00 0.00 N +HETATM 14 C6 UNL 1 -2.945 0.470 -0.149 1.00 0.00 C +HETATM 15 N7 UNL 1 -1.928 1.127 -0.426 1.00 0.00 N +HETATM 16 C7 UNL 1 -2.177 2.500 -0.346 1.00 0.00 C +HETATM 17 N8 UNL 1 -1.201 3.253 -0.487 1.00 0.00 N +HETATM 18 C8 UNL 1 0.123 2.747 -0.708 1.00 0.00 C +HETATM 19 C9 UNL 1 1.037 3.506 -1.466 1.00 0.00 C +HETATM 20 C10 UNL 1 2.229 2.920 -1.292 1.00 0.00 C +HETATM 21 C11 UNL 1 3.343 3.440 -1.920 1.00 0.00 C +HETATM 22 C12 UNL 1 3.261 4.554 -2.726 1.00 0.00 C +HETATM 23 C13 UNL 1 2.049 5.144 -2.900 1.00 0.00 C +HETATM 24 C14 UNL 1 0.943 4.618 -2.268 1.00 0.00 C +HETATM 25 S1 UNL 1 1.933 6.547 -3.917 1.00 0.00 S +HETATM 26 O1 UNL 1 0.717 7.375 -3.546 1.00 0.00 O +HETATM 27 O2 UNL 1 3.184 7.360 -3.757 1.00 0.00 O +HETATM 28 O3 UNL 1 1.827 6.084 -5.541 1.00 0.00 O +HETATM 29 C15 UNL 1 -3.575 2.710 0.033 1.00 0.00 C +HETATM 30 C16 UNL 1 -4.066 1.409 0.161 1.00 0.00 C +HETATM 31 C17 UNL 1 -5.389 1.171 0.522 1.00 0.00 C +HETATM 32 C18 UNL 1 -6.187 2.295 0.747 1.00 0.00 C +HETATM 33 C19 UNL 1 -5.693 3.573 0.617 1.00 0.00 C +HETATM 34 C20 UNL 1 -4.381 3.797 0.258 1.00 0.00 C +HETATM 35 S2 UNL 1 -7.852 1.953 1.197 1.00 0.00 S +HETATM 36 O4 UNL 1 -8.357 3.165 1.967 1.00 0.00 O +HETATM 37 O5 UNL 1 -7.978 0.754 2.069 1.00 0.00 O +HETATM 38 O6 UNL 1 -8.782 1.871 -0.197 1.00 0.00 O +HETATM 39 C21 UNL 1 -2.212 -3.045 0.048 1.00 0.00 C +HETATM 40 C22 UNL 1 -1.055 -3.590 0.361 1.00 0.00 C +HETATM 41 C23 UNL 1 -0.919 -4.968 0.390 1.00 0.00 C +HETATM 42 C24 UNL 1 -2.002 -5.798 0.091 1.00 0.00 C +HETATM 43 C25 UNL 1 -3.197 -5.207 -0.233 1.00 0.00 C +HETATM 44 C26 UNL 1 -3.306 -3.825 -0.255 1.00 0.00 C +HETATM 45 S3 UNL 1 -1.771 -7.531 0.164 1.00 0.00 S +HETATM 46 O7 UNL 1 -0.784 -7.899 1.237 1.00 0.00 O +HETATM 47 O8 UNL 1 -3.069 -8.180 0.539 1.00 0.00 O +HETATM 48 O9 UNL 1 -1.294 -8.153 -1.318 1.00 0.00 O +HETATM 49 C27 UNL 1 3.424 -2.075 1.407 1.00 0.00 C +HETATM 50 C28 UNL 1 4.118 -0.874 1.168 1.00 0.00 C +HETATM 51 C29 UNL 1 5.430 -0.741 1.575 1.00 0.00 C +HETATM 52 C30 UNL 1 6.014 -1.818 2.213 1.00 0.00 C +HETATM 53 C31 UNL 1 5.340 -2.989 2.447 1.00 0.00 C +HETATM 54 C32 UNL 1 4.035 -3.117 2.040 1.00 0.00 C +HETATM 55 S4 UNL 1 7.697 -1.692 2.742 1.00 0.00 S +HETATM 56 O10 UNL 1 7.938 -0.271 3.131 1.00 0.00 O +HETATM 57 O11 UNL 1 7.879 -2.562 3.946 1.00 0.00 O +HETATM 58 O12 UNL 1 8.730 -2.232 1.537 1.00 0.00 O +HETATM 59 H1 UNL 1 4.320 2.998 -1.807 1.00 0.00 H +HETATM 60 H2 UNL 1 4.130 4.944 -3.203 1.00 0.00 H +HETATM 61 H3 UNL 1 0.013 5.104 -2.424 1.00 0.00 H +HETATM 62 H4 UNL 1 1.740 6.836 -6.159 1.00 0.00 H +HETATM 63 H5 UNL 1 -5.758 0.177 0.618 1.00 0.00 H +HETATM 64 H6 UNL 1 -6.328 4.403 0.799 1.00 0.00 H +HETATM 65 H7 UNL 1 -3.940 4.771 0.135 1.00 0.00 H +HETATM 66 H8 UNL 1 -8.307 2.209 -1.010 1.00 0.00 H +HETATM 67 H9 UNL 1 0.007 -5.450 0.641 1.00 0.00 H +HETATM 68 H10 UNL 1 -4.039 -5.824 -0.469 1.00 0.00 H +HETATM 69 H11 UNL 1 -4.251 -3.418 -0.513 1.00 0.00 H +HETATM 70 H12 UNL 1 -1.159 -9.140 -1.178 1.00 0.00 H +HETATM 71 H13 UNL 1 5.928 0.190 1.374 1.00 0.00 H +HETATM 72 H14 UNL 1 5.799 -3.835 2.947 1.00 0.00 H +HETATM 73 H15 UNL 1 3.516 -4.059 2.238 1.00 0.00 H +HETATM 74 H16 UNL 1 9.642 -1.916 1.654 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 11 +CONECT 3 4 18 +CONECT 4 5 20 20 +CONECT 5 6 6 +CONECT 6 7 50 +CONECT 7 8 8 +CONECT 8 9 49 +CONECT 9 10 10 +CONECT 10 11 40 +CONECT 11 12 +CONECT 12 13 13 39 +CONECT 13 14 +CONECT 14 15 15 30 +CONECT 15 16 +CONECT 16 17 17 29 +CONECT 17 18 +CONECT 18 19 19 +CONECT 19 20 24 +CONECT 20 21 +CONECT 21 22 22 59 +CONECT 22 23 60 +CONECT 23 24 24 25 +CONECT 24 61 +CONECT 25 26 26 27 27 +CONECT 25 28 +CONECT 28 62 +CONECT 29 30 30 34 +CONECT 30 31 +CONECT 31 32 32 63 +CONECT 32 33 35 +CONECT 33 34 34 64 +CONECT 34 65 +CONECT 35 36 36 37 37 +CONECT 35 38 +CONECT 38 66 +CONECT 39 40 40 44 +CONECT 40 41 +CONECT 41 42 42 67 +CONECT 42 43 45 +CONECT 43 44 44 68 +CONECT 44 69 +CONECT 45 46 46 47 47 +CONECT 45 48 +CONECT 48 70 +CONECT 49 50 50 54 +CONECT 50 51 +CONECT 51 52 52 71 +CONECT 52 53 55 +CONECT 53 54 54 72 +CONECT 54 73 +CONECT 55 56 56 57 57 +CONECT 55 58 +CONECT 58 74 +END diff --git a/structures_3d/GTTBUPHLSQKZEG-UHFFFAOYSA-M.sdf b/structures_3d/GTTBUPHLSQKZEG-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5637f78b63d7a6a528a30c09c698b238bda22a71 --- /dev/null +++ b/structures_3d/GTTBUPHLSQKZEG-UHFFFAOYSA-M.sdf @@ -0,0 +1,162 @@ + + RDKit 3D + + 74 83 0 0 0 0 0 0 0 0999 V2000 + -0.5648 1.0893 3.0762 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0807 0.3750 0.9622 Al 0 0 0 0 0 3 0 0 0 0 0 0 + 0.7207 1.7154 -0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0206 1.8155 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1269 1.1218 0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1342 -0.0390 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9649 -0.7830 0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0600 -1.8906 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0609 -2.7984 0.7888 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1540 -2.5206 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7586 -1.3381 0.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0100 -1.6356 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9660 -0.8778 -0.1479 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9445 0.4698 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9276 1.1273 -0.4256 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1773 2.5003 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2011 3.2534 -0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1229 2.7468 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0374 3.5062 -1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2287 2.9205 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3431 3.4403 -1.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2606 4.5544 -2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0494 5.1443 -2.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9434 4.6180 -2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9331 6.5467 -3.9169 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7171 7.3746 -3.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1837 7.3595 -3.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8271 6.0839 -5.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5752 2.7103 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0665 1.4087 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3887 1.1710 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1872 2.2948 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6932 3.5731 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3813 3.7975 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8516 1.9527 1.1969 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3566 3.1653 1.9669 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9776 0.7536 2.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7818 1.8713 -0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2121 -3.0454 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0546 -3.5897 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9192 -4.9683 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0020 -5.7982 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1973 -5.2074 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3062 -3.8250 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7711 -7.5306 0.1638 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7838 -7.8987 1.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0691 -8.1800 0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2939 -8.1529 -1.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4244 -2.0746 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1181 -0.8742 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4297 -0.7413 1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0143 -1.8177 2.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3397 -2.9890 2.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0349 -3.1172 2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6965 -1.6923 2.7425 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9382 -0.2714 3.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8792 -2.5625 3.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7298 -2.2318 1.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3196 2.9984 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1296 4.9442 -3.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0129 5.1044 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7403 6.8358 -6.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7578 0.1772 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3279 4.4027 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9402 4.7711 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3074 2.2091 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0072 -5.4500 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0385 -5.8242 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2509 -3.4181 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1594 -9.1402 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9282 0.1900 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7995 -3.8350 2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5163 -4.0591 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6421 -1.9160 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 25 26 2 0 + 25 27 2 0 + 25 28 1 0 + 16 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 32 35 1 0 + 35 36 2 0 + 35 37 2 0 + 35 38 1 0 + 12 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 42 43 1 0 + 43 44 2 0 + 42 45 1 0 + 45 46 2 0 + 45 47 2 0 + 45 48 1 0 + 8 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 2 0 + 52 53 1 0 + 53 54 2 0 + 52 55 1 0 + 55 56 2 0 + 55 57 2 0 + 55 58 1 0 + 11 2 1 0 + 30 14 1 0 + 44 39 1 0 + 54 49 1 0 + 18 3 1 0 + 24 19 1 0 + 34 29 1 0 + 20 4 2 0 + 50 6 1 0 + 40 10 1 0 + 21 59 1 0 + 22 60 1 0 + 24 61 1 0 + 28 62 1 0 + 31 63 1 0 + 33 64 1 0 + 34 65 1 0 + 38 66 1 0 + 41 67 1 0 + 43 68 1 0 + 44 69 1 0 + 48 70 1 0 + 51 71 1 0 + 53 72 1 0 + 54 73 1 0 + 58 74 1 0 +M END diff --git a/structures_3d/GTTBUPHLSQKZEG-UHFFFAOYSA-M.xyz b/structures_3d/GTTBUPHLSQKZEG-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2f794afbdece4e28e8e57023222a698ed48dd048 --- /dev/null +++ b/structures_3d/GTTBUPHLSQKZEG-UHFFFAOYSA-M.xyz @@ -0,0 +1,76 @@ +74 + +Cl -0.564795 1.089337 3.076203 +Al -0.080654 0.375045 0.962192 +N 0.720673 1.715423 -0.097791 +C 2.020645 1.815463 -0.435916 +N 3.126944 1.121773 0.113108 +C 3.134204 -0.039040 0.486715 +N 1.964889 -0.783001 0.369103 +C 2.060050 -1.890618 0.847694 +N 1.060926 -2.798362 0.788822 +C -0.154030 -2.520578 0.624159 +N -0.758628 -1.338144 0.484229 +C -2.009993 -1.635637 0.128475 +N -2.965963 -0.877783 -0.147871 +C -2.944504 0.469762 -0.148526 +N -1.927610 1.127295 -0.425650 +C -2.177265 2.500289 -0.346231 +N -1.201119 3.253439 -0.487424 +C 0.122892 2.746757 -0.708383 +C 1.037437 3.506215 -1.465590 +C 2.228742 2.920476 -1.292325 +C 3.343122 3.440323 -1.919789 +C 3.260561 4.554351 -2.726498 +C 2.049425 5.144268 -2.899568 +C 0.943413 4.617971 -2.268306 +S 1.933057 6.546653 -3.916947 +O 0.717073 7.374604 -3.545593 +O 3.183717 7.359521 -3.756652 +O 1.827099 6.083863 -5.540957 +C -3.575172 2.710252 0.032536 +C -4.066476 1.408654 0.160944 +C -5.388720 1.170983 0.521891 +C -6.187206 2.294821 0.746581 +C -5.693239 3.573070 0.617475 +C -4.381270 3.797477 0.258144 +S -7.851642 1.952664 1.196897 +O -8.356561 3.165330 1.966878 +O -7.977583 0.753622 2.069299 +O -8.781807 1.871339 -0.196733 +C -2.212084 -3.045422 0.048371 +C -1.054623 -3.589747 0.360613 +C -0.919157 -4.968348 0.390118 +C -2.001971 -5.798180 0.090861 +C -3.197344 -5.207408 -0.232509 +C -3.306172 -3.824999 -0.255008 +S -1.771077 -7.530583 0.163841 +O -0.783786 -7.898738 1.237165 +O -3.069088 -8.180035 0.538832 +O -1.293900 -8.152907 -1.318249 +C 3.424360 -2.074597 1.407245 +C 4.118138 -0.874153 1.168461 +C 5.429665 -0.741298 1.575277 +C 6.014330 -1.817733 2.212688 +C 5.339727 -2.989014 2.446607 +C 4.034914 -3.117204 2.040285 +S 7.696546 -1.692299 2.742493 +O 7.938226 -0.271388 3.131483 +O 7.879241 -2.562470 3.945978 +O 8.729762 -2.231776 1.536731 +H 4.319637 2.998385 -1.806743 +H 4.129597 4.944207 -3.203444 +H 0.012913 5.104414 -2.423890 +H 1.740303 6.835831 -6.158653 +H -5.757754 0.177214 0.617727 +H -6.327878 4.402687 0.798857 +H -3.940229 4.771084 0.135047 +H -8.307416 2.209093 -1.009776 +H 0.007187 -5.449962 0.641165 +H -4.038500 -5.824191 -0.468680 +H -4.250906 -3.418115 -0.513186 +H -1.159400 -9.140208 -1.178414 +H 5.928183 0.190045 1.374012 +H 5.799483 -3.835008 2.947455 +H 3.516334 -4.059095 2.238243 +H 9.642111 -1.915958 1.654400 diff --git a/structures_3d/GTVVZTAFGPQSPC-MRVPVSSYSA-N.pdb b/structures_3d/GTVVZTAFGPQSPC-MRVPVSSYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..81cf771f47797b4a9981a630a44093159b47671c --- /dev/null +++ b/structures_3d/GTVVZTAFGPQSPC-MRVPVSSYSA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 N1 UNL 1 4.297 0.233 0.336 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 5.013 -0.029 -0.642 1.00 0.00 O +HETATM 3 O2 UNL 1 4.710 0.721 1.397 1.00 0.00 O1- +HETATM 4 C1 UNL 1 2.863 -0.062 0.231 1.00 0.00 C +HETATM 5 C2 UNL 1 2.354 -0.625 -0.945 1.00 0.00 C +HETATM 6 C3 UNL 1 0.988 -0.904 -1.040 1.00 0.00 C +HETATM 7 C4 UNL 1 0.127 -0.625 0.032 1.00 0.00 C +HETATM 8 C5 UNL 1 -1.353 -0.914 -0.083 1.00 0.00 C +HETATM 9 C6 UNL 1 -2.109 0.104 -0.952 1.00 0.00 C +HETATM 10 N2 UNL 1 -3.497 -0.348 -1.224 1.00 0.00 N +HETATM 11 C7 UNL 1 -2.144 1.467 -0.254 1.00 0.00 C +HETATM 12 O3 UNL 1 -1.408 2.417 -0.467 1.00 0.00 O +HETATM 13 O4 UNL 1 -3.088 1.543 0.716 1.00 0.00 O +HETATM 14 C8 UNL 1 0.651 -0.062 1.205 1.00 0.00 C +HETATM 15 C9 UNL 1 2.015 0.221 1.309 1.00 0.00 C +HETATM 16 H1 UNL 1 3.000 -0.849 -1.791 1.00 0.00 H +HETATM 17 H2 UNL 1 0.600 -1.340 -1.959 1.00 0.00 H +HETATM 18 H3 UNL 1 -1.796 -0.964 0.921 1.00 0.00 H +HETATM 19 H4 UNL 1 -1.462 -1.923 -0.505 1.00 0.00 H +HETATM 20 H5 UNL 1 -1.617 0.241 -1.922 1.00 0.00 H +HETATM 21 H6 UNL 1 -3.499 -1.335 -1.474 1.00 0.00 H +HETATM 22 H7 UNL 1 -4.031 -0.265 -0.355 1.00 0.00 H +HETATM 23 H8 UNL 1 -3.013 2.469 1.030 1.00 0.00 H +HETATM 24 H9 UNL 1 0.000 0.168 2.047 1.00 0.00 H +HETATM 25 H10 UNL 1 2.397 0.662 2.227 1.00 0.00 H +CONECT 1 2 2 3 4 +CONECT 4 5 15 15 +CONECT 5 6 6 16 +CONECT 6 7 17 +CONECT 7 8 14 14 +CONECT 8 9 18 19 +CONECT 9 10 11 20 +CONECT 10 21 22 +CONECT 11 12 12 13 +CONECT 13 23 +CONECT 14 15 24 +CONECT 15 25 +END diff --git a/structures_3d/GTVVZTAFGPQSPC-MRVPVSSYSA-N.sdf b/structures_3d/GTVVZTAFGPQSPC-MRVPVSSYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..234cec9c380d29da40b623c32433c24838334f12 --- /dev/null +++ b/structures_3d/GTVVZTAFGPQSPC-MRVPVSSYSA-N.sdf @@ -0,0 +1,56 @@ + + RDKit 3D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + 4.2970 0.2326 0.3356 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0129 -0.0290 -0.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7102 0.7208 1.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8627 -0.0616 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3536 -0.6252 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9882 -0.9045 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1273 -0.6255 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3533 -0.9141 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1088 0.1043 -0.9524 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.4967 -0.3484 -1.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1443 1.4671 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4077 2.4165 -0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0876 1.5432 0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6513 -0.0616 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0154 0.2214 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0003 -0.8488 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6003 -1.3403 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7959 -0.9642 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4624 -1.9226 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6170 0.2405 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4988 -1.3351 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0306 -0.2645 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0131 2.4690 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.1678 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3969 0.6622 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 11 13 1 0 + 7 14 2 0 + 14 15 1 0 + 15 4 2 0 + 5 16 1 0 + 6 17 1 0 + 8 18 1 0 + 8 19 1 0 + 9 20 1 6 + 10 21 1 0 + 10 22 1 0 + 13 23 1 0 + 14 24 1 0 + 15 25 1 0 +M CHG 2 1 1 3 -1 +M END diff --git a/structures_3d/GTVVZTAFGPQSPC-MRVPVSSYSA-N.xyz b/structures_3d/GTVVZTAFGPQSPC-MRVPVSSYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..585d7f182c4f8325ff59a89e920049f6c50be922 --- /dev/null +++ b/structures_3d/GTVVZTAFGPQSPC-MRVPVSSYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +N 4.297009 0.232637 0.335595 +O 5.012897 -0.029001 -0.641969 +O 4.710220 0.720795 1.397461 +C 2.862675 -0.061626 0.230772 +C 2.353637 -0.625212 -0.945446 +C 0.988205 -0.904491 -1.039923 +C 0.127270 -0.625450 0.032473 +C -1.353325 -0.914141 -0.082772 +C -2.108802 0.104330 -0.952424 +N -3.496673 -0.348438 -1.223961 +C -2.144297 1.467102 -0.253535 +O -1.407739 2.416504 -0.466976 +O -3.087606 1.543186 0.715689 +C 0.651293 -0.061602 1.205286 +C 2.015377 0.221385 1.308767 +H 3.000337 -0.848751 -1.791500 +H 0.600348 -1.340294 -1.959343 +H -1.795898 -0.964190 0.921196 +H -1.462353 -1.922611 -0.504668 +H -1.616991 0.240529 -1.922002 +H -3.498820 -1.335084 -1.474348 +H -4.030575 -0.264515 -0.354898 +H -3.013126 2.469001 1.030064 +H 0.000021 0.167755 2.047109 +H 2.396914 0.662183 2.227489 diff --git a/structures_3d/GUAKQRVBWHXVHT-UHFFFAOYSA-J.pdb b/structures_3d/GUAKQRVBWHXVHT-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..199704073af14550df1687e39e2e746fc7777cb4 --- /dev/null +++ b/structures_3d/GUAKQRVBWHXVHT-UHFFFAOYSA-J.pdb @@ -0,0 +1,265 @@ +HETATM 1 C1 UNL 1 -8.886 -0.149 0.179 1.00 0.00 C +HETATM 2 C2 UNL 1 -7.806 -1.245 0.093 1.00 0.00 C +HETATM 3 C3 UNL 1 -6.312 -0.628 0.057 1.00 0.00 C +HETATM 4 N1 UNL 1 -5.575 -1.496 0.978 1.00 0.00 N +HETATM 5 C4 UNL 1 -4.309 -1.188 1.612 1.00 0.00 C +HETATM 6 N2 UNL 1 -3.187 -1.002 0.722 1.00 0.00 N +HETATM 7 C5 UNL 1 -3.061 0.175 -0.072 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.547 0.396 -0.221 1.00 0.00 C +HETATM 9 N3 UNL 1 -0.961 -0.784 0.340 1.00 0.00 N +HETATM 10 C7 UNL 1 -1.930 -1.549 0.992 1.00 0.00 C +HETATM 11 O1 UNL 1 -1.701 -2.517 1.696 1.00 0.00 O +HETATM 12 C8 UNL 1 0.450 -1.094 0.395 1.00 0.00 C +HETATM 13 N4 UNL 1 1.372 0.015 0.497 1.00 0.00 N +HETATM 14 C9 UNL 1 1.329 1.222 -0.274 1.00 0.00 C +HETATM 15 C10 UNL 1 2.763 1.799 -0.193 1.00 0.00 C +HETATM 16 N5 UNL 1 3.412 0.984 0.786 1.00 0.00 N +HETATM 17 C11 UNL 1 2.650 -0.164 1.032 1.00 0.00 C +HETATM 18 O2 UNL 1 3.037 -1.170 1.602 1.00 0.00 O +HETATM 19 C12 UNL 1 4.835 0.955 1.014 1.00 0.00 C +HETATM 20 N6 UNL 1 5.500 2.238 1.146 1.00 0.00 N +HETATM 21 C13 UNL 1 6.627 2.232 2.003 1.00 0.00 C +HETATM 22 O3 UNL 1 6.682 1.653 3.075 1.00 0.00 O +HETATM 23 N7 UNL 1 7.658 2.952 1.409 1.00 0.00 N +HETATM 24 C14 UNL 1 9.009 3.005 1.935 1.00 0.00 C +HETATM 25 C15 UNL 1 9.718 1.672 2.105 1.00 0.00 C +HETATM 26 C16 UNL 1 10.271 1.444 3.398 1.00 0.00 C +HETATM 27 C17 UNL 1 10.788 0.207 3.746 1.00 0.00 C +HETATM 28 C18 UNL 1 10.819 -0.802 2.801 1.00 0.00 C +HETATM 29 C19 UNL 1 10.397 -0.583 1.485 1.00 0.00 C +HETATM 30 C20 UNL 1 9.867 0.673 1.054 1.00 0.00 C +HETATM 31 C21 UNL 1 9.594 0.769 -0.377 1.00 0.00 C +HETATM 32 C22 UNL 1 9.796 -0.346 -1.243 1.00 0.00 C +HETATM 33 C23 UNL 1 10.238 -1.557 -0.736 1.00 0.00 C +HETATM 34 C24 UNL 1 10.544 -1.664 0.611 1.00 0.00 C +HETATM 35 O4 UNL 1 9.539 -0.153 -2.577 1.00 0.00 O +HETATM 36 C25 UNL 1 10.108 -1.080 -3.513 1.00 0.00 C +HETATM 37 C26 UNL 1 9.914 -0.492 -4.909 1.00 0.00 C +HETATM 38 C27 UNL 1 10.187 -1.473 -6.042 1.00 0.00 C +HETATM 39 S1 UNL 1 11.862 -2.065 -6.135 1.00 0.00 S +HETATM 40 O5 UNL 1 11.890 -2.768 -7.417 1.00 0.00 O +HETATM 41 O6 UNL 1 11.987 -2.933 -4.967 1.00 0.00 O +HETATM 42 O7 UNL 1 12.667 -0.847 -6.093 1.00 0.00 O1- +HETATM 43 C28 UNL 1 9.198 2.069 -1.054 1.00 0.00 C +HETATM 44 N8 UNL 1 7.796 2.393 -0.902 1.00 0.00 N +HETATM 45 C29 UNL 1 7.325 3.336 0.075 1.00 0.00 C +HETATM 46 C30 UNL 1 5.761 3.129 0.015 1.00 0.00 C +HETATM 47 N9 UNL 1 5.572 2.517 -1.283 1.00 0.00 N +HETATM 48 C31 UNL 1 6.791 2.074 -1.810 1.00 0.00 C +HETATM 49 O8 UNL 1 6.934 1.545 -2.898 1.00 0.00 O +HETATM 50 C32 UNL 1 4.351 2.504 -2.049 1.00 0.00 C +HETATM 51 N10 UNL 1 3.268 1.700 -1.537 1.00 0.00 N +HETATM 52 C33 UNL 1 2.223 1.380 -2.412 1.00 0.00 C +HETATM 53 O9 UNL 1 2.288 1.388 -3.630 1.00 0.00 O +HETATM 54 N11 UNL 1 1.075 1.110 -1.677 1.00 0.00 N +HETATM 55 C34 UNL 1 -0.078 0.501 -2.290 1.00 0.00 C +HETATM 56 N12 UNL 1 -1.345 0.643 -1.616 1.00 0.00 N +HETATM 57 C35 UNL 1 -2.503 0.286 -2.318 1.00 0.00 C +HETATM 58 O10 UNL 1 -2.549 0.124 -3.528 1.00 0.00 O +HETATM 59 N13 UNL 1 -3.564 0.074 -1.418 1.00 0.00 N +HETATM 60 C36 UNL 1 -4.544 -0.919 -1.809 1.00 0.00 C +HETATM 61 N14 UNL 1 -5.908 -0.828 -1.333 1.00 0.00 N +HETATM 62 C37 UNL 1 -6.783 -1.740 -1.956 1.00 0.00 C +HETATM 63 O11 UNL 1 -6.549 -2.312 -3.012 1.00 0.00 O +HETATM 64 N15 UNL 1 -7.913 -1.952 -1.174 1.00 0.00 N +HETATM 65 C38 UNL 1 -8.736 -3.142 -1.401 1.00 0.00 C +HETATM 66 C39 UNL 1 -10.238 -3.006 -1.176 1.00 0.00 C +HETATM 67 C40 UNL 1 -11.063 -3.052 -2.334 1.00 0.00 C +HETATM 68 C41 UNL 1 -12.441 -2.900 -2.234 1.00 0.00 C +HETATM 69 C42 UNL 1 -13.022 -2.647 -1.004 1.00 0.00 C +HETATM 70 C43 UNL 1 -12.253 -2.578 0.157 1.00 0.00 C +HETATM 71 C44 UNL 1 -10.841 -2.803 0.133 1.00 0.00 C +HETATM 72 C45 UNL 1 -10.185 -2.750 1.421 1.00 0.00 C +HETATM 73 C46 UNL 1 -10.895 -2.351 2.580 1.00 0.00 C +HETATM 74 C47 UNL 1 -12.263 -2.138 2.543 1.00 0.00 C +HETATM 75 C48 UNL 1 -12.935 -2.270 1.341 1.00 0.00 C +HETATM 76 O12 UNL 1 -10.224 -2.245 3.776 1.00 0.00 O +HETATM 77 C49 UNL 1 -10.312 -0.922 4.338 1.00 0.00 C +HETATM 78 C50 UNL 1 -9.259 -0.783 5.438 1.00 0.00 C +HETATM 79 C51 UNL 1 -7.833 -0.681 4.902 1.00 0.00 C +HETATM 80 S2 UNL 1 -7.351 0.984 4.479 1.00 0.00 S +HETATM 81 O13 UNL 1 -7.394 1.691 5.757 1.00 0.00 O +HETATM 82 O14 UNL 1 -8.355 1.416 3.510 1.00 0.00 O +HETATM 83 O15 UNL 1 -6.012 0.817 3.915 1.00 0.00 O1- +HETATM 84 C52 UNL 1 -8.740 -3.124 1.609 1.00 0.00 C +HETATM 85 N16 UNL 1 -7.752 -2.134 1.239 1.00 0.00 N +HETATM 86 C53 UNL 1 -6.447 -2.324 1.679 1.00 0.00 C +HETATM 87 O16 UNL 1 -6.121 -3.120 2.551 1.00 0.00 O +HETATM 88 O17 UNL 1 -10.479 -3.338 -3.545 1.00 0.00 O +HETATM 89 C54 UNL 1 -10.948 -2.581 -4.669 1.00 0.00 C +HETATM 90 C55 UNL 1 -11.792 -3.455 -5.593 1.00 0.00 C +HETATM 91 C56 UNL 1 -12.359 -2.636 -6.745 1.00 0.00 C +HETATM 92 S3 UNL 1 -13.643 -3.488 -7.636 1.00 0.00 S +HETATM 93 O18 UNL 1 -14.686 -3.680 -6.630 1.00 0.00 O +HETATM 94 O19 UNL 1 -12.995 -4.711 -8.102 1.00 0.00 O +HETATM 95 O20 UNL 1 -13.991 -2.539 -8.694 1.00 0.00 O1- +HETATM 96 C57 UNL 1 5.009 4.459 0.214 1.00 0.00 C +HETATM 97 C58 UNL 1 7.784 4.763 -0.287 1.00 0.00 C +HETATM 98 O21 UNL 1 10.242 2.474 4.310 1.00 0.00 O +HETATM 99 C59 UNL 1 11.447 2.635 5.083 1.00 0.00 C +HETATM 100 C60 UNL 1 11.506 4.097 5.520 1.00 0.00 C +HETATM 101 C61 UNL 1 12.879 4.551 5.998 1.00 0.00 C +HETATM 102 S4 UNL 1 13.453 3.771 7.487 1.00 0.00 S +HETATM 103 O22 UNL 1 14.676 4.513 7.789 1.00 0.00 O +HETATM 104 O23 UNL 1 13.668 2.383 7.088 1.00 0.00 O +HETATM 105 O24 UNL 1 12.361 3.986 8.433 1.00 0.00 O1- +HETATM 106 C62 UNL 1 -6.308 0.858 0.444 1.00 0.00 C +HETATM 107 H1 UNL 1 -8.867 0.363 1.144 1.00 0.00 H +HETATM 108 H2 UNL 1 -9.902 -0.512 0.050 1.00 0.00 H +HETATM 109 H3 UNL 1 -8.766 0.589 -0.622 1.00 0.00 H +HETATM 110 H4 UNL 1 -4.423 -0.284 2.218 1.00 0.00 H +HETATM 111 H5 UNL 1 -4.054 -1.988 2.315 1.00 0.00 H +HETATM 112 H6 UNL 1 -3.469 1.051 0.431 1.00 0.00 H +HETATM 113 H7 UNL 1 -1.257 1.265 0.374 1.00 0.00 H +HETATM 114 H8 UNL 1 0.701 -1.648 -0.517 1.00 0.00 H +HETATM 115 H9 UNL 1 0.633 -1.787 1.223 1.00 0.00 H +HETATM 116 H10 UNL 1 0.634 1.930 0.185 1.00 0.00 H +HETATM 117 H11 UNL 1 2.706 2.838 0.127 1.00 0.00 H +HETATM 118 H12 UNL 1 5.000 0.372 1.929 1.00 0.00 H +HETATM 119 H13 UNL 1 5.314 0.376 0.215 1.00 0.00 H +HETATM 120 H14 UNL 1 8.878 3.513 2.896 1.00 0.00 H +HETATM 121 H15 UNL 1 9.639 3.675 1.345 1.00 0.00 H +HETATM 122 H16 UNL 1 11.148 0.009 4.751 1.00 0.00 H +HETATM 123 H17 UNL 1 11.216 -1.769 3.105 1.00 0.00 H +HETATM 124 H18 UNL 1 10.382 -2.427 -1.368 1.00 0.00 H +HETATM 125 H19 UNL 1 10.926 -2.620 0.967 1.00 0.00 H +HETATM 126 H20 UNL 1 9.581 -2.038 -3.439 1.00 0.00 H +HETATM 127 H21 UNL 1 11.175 -1.205 -3.304 1.00 0.00 H +HETATM 128 H22 UNL 1 10.542 0.401 -5.010 1.00 0.00 H +HETATM 129 H23 UNL 1 8.881 -0.133 -5.002 1.00 0.00 H +HETATM 130 H24 UNL 1 9.533 -2.348 -5.970 1.00 0.00 H +HETATM 131 H25 UNL 1 9.980 -0.977 -6.997 1.00 0.00 H +HETATM 132 H26 UNL 1 9.828 2.878 -0.675 1.00 0.00 H +HETATM 133 H27 UNL 1 9.418 2.058 -2.127 1.00 0.00 H +HETATM 134 H28 UNL 1 3.991 3.534 -2.149 1.00 0.00 H +HETATM 135 H29 UNL 1 4.575 2.164 -3.066 1.00 0.00 H +HETATM 136 H30 UNL 1 -0.178 0.904 -3.305 1.00 0.00 H +HETATM 137 H31 UNL 1 0.128 -0.569 -2.418 1.00 0.00 H +HETATM 138 H32 UNL 1 -4.603 -0.901 -2.905 1.00 0.00 H +HETATM 139 H33 UNL 1 -4.149 -1.914 -1.563 1.00 0.00 H +HETATM 140 H34 UNL 1 -8.326 -3.978 -0.832 1.00 0.00 H +HETATM 141 H35 UNL 1 -8.543 -3.468 -2.428 1.00 0.00 H +HETATM 142 H36 UNL 1 -13.088 -2.978 -3.102 1.00 0.00 H +HETATM 143 H37 UNL 1 -14.101 -2.504 -0.971 1.00 0.00 H +HETATM 144 H38 UNL 1 -12.814 -1.889 3.444 1.00 0.00 H +HETATM 145 H39 UNL 1 -14.011 -2.105 1.333 1.00 0.00 H +HETATM 146 H40 UNL 1 -11.299 -0.804 4.800 1.00 0.00 H +HETATM 147 H41 UNL 1 -10.197 -0.160 3.561 1.00 0.00 H +HETATM 148 H42 UNL 1 -9.315 -1.673 6.077 1.00 0.00 H +HETATM 149 H43 UNL 1 -9.499 0.085 6.062 1.00 0.00 H +HETATM 150 H44 UNL 1 -7.124 -1.011 5.669 1.00 0.00 H +HETATM 151 H45 UNL 1 -7.692 -1.304 4.019 1.00 0.00 H +HETATM 152 H46 UNL 1 -8.554 -3.398 2.656 1.00 0.00 H +HETATM 153 H47 UNL 1 -8.525 -4.069 1.102 1.00 0.00 H +HETATM 154 H48 UNL 1 -11.481 -1.672 -4.362 1.00 0.00 H +HETATM 155 H49 UNL 1 -10.057 -2.243 -5.211 1.00 0.00 H +HETATM 156 H50 UNL 1 -12.594 -3.938 -5.025 1.00 0.00 H +HETATM 157 H51 UNL 1 -11.180 -4.281 -5.977 1.00 0.00 H +HETATM 158 H52 UNL 1 -11.571 -2.383 -7.461 1.00 0.00 H +HETATM 159 H53 UNL 1 -12.806 -1.704 -6.381 1.00 0.00 H +HETATM 160 H54 UNL 1 3.931 4.333 0.291 1.00 0.00 H +HETATM 161 H55 UNL 1 5.175 5.151 -0.619 1.00 0.00 H +HETATM 162 H56 UNL 1 5.316 4.952 1.144 1.00 0.00 H +HETATM 163 H57 UNL 1 7.464 5.496 0.461 1.00 0.00 H +HETATM 164 H58 UNL 1 7.401 5.068 -1.267 1.00 0.00 H +HETATM 165 H59 UNL 1 8.874 4.846 -0.348 1.00 0.00 H +HETATM 166 H60 UNL 1 11.395 1.976 5.955 1.00 0.00 H +HETATM 167 H61 UNL 1 12.329 2.394 4.476 1.00 0.00 H +HETATM 168 H62 UNL 1 10.747 4.272 6.292 1.00 0.00 H +HETATM 169 H63 UNL 1 11.213 4.732 4.673 1.00 0.00 H +HETATM 170 H64 UNL 1 12.847 5.626 6.206 1.00 0.00 H +HETATM 171 H65 UNL 1 13.638 4.383 5.226 1.00 0.00 H +HETATM 172 H66 UNL 1 -5.323 1.301 0.500 1.00 0.00 H +HETATM 173 H67 UNL 1 -6.844 1.469 -0.289 1.00 0.00 H +HETATM 174 H68 UNL 1 -6.756 1.013 1.426 1.00 0.00 H +CONECT 1 2 107 108 109 +CONECT 2 3 64 85 +CONECT 3 4 61 106 +CONECT 4 5 86 +CONECT 5 6 110 111 +CONECT 6 7 10 +CONECT 7 8 59 112 +CONECT 8 9 56 113 +CONECT 9 10 12 +CONECT 10 11 11 +CONECT 12 13 114 115 +CONECT 13 14 17 +CONECT 14 15 54 116 +CONECT 15 16 51 117 +CONECT 16 17 19 +CONECT 17 18 18 +CONECT 19 20 118 119 +CONECT 20 21 46 +CONECT 21 22 22 23 +CONECT 23 24 45 +CONECT 24 25 120 121 +CONECT 25 26 26 30 +CONECT 26 27 98 +CONECT 27 28 28 122 +CONECT 28 29 123 +CONECT 29 30 34 34 +CONECT 30 31 31 +CONECT 31 32 43 +CONECT 32 33 33 35 +CONECT 33 34 124 +CONECT 34 125 +CONECT 35 36 +CONECT 36 37 126 127 +CONECT 37 38 128 129 +CONECT 38 39 130 131 +CONECT 39 40 40 41 41 +CONECT 39 42 +CONECT 43 44 132 133 +CONECT 44 45 48 +CONECT 45 46 97 +CONECT 46 47 96 +CONECT 47 48 50 +CONECT 48 49 49 +CONECT 50 51 134 135 +CONECT 51 52 +CONECT 52 53 53 54 +CONECT 54 55 +CONECT 55 56 136 137 +CONECT 56 57 +CONECT 57 58 58 59 +CONECT 59 60 +CONECT 60 61 138 139 +CONECT 61 62 +CONECT 62 63 63 64 +CONECT 64 65 +CONECT 65 66 140 141 +CONECT 66 67 71 71 +CONECT 67 68 68 88 +CONECT 68 69 142 +CONECT 69 70 70 143 +CONECT 70 71 75 +CONECT 71 72 +CONECT 72 73 73 84 +CONECT 73 74 76 +CONECT 74 75 75 144 +CONECT 75 145 +CONECT 76 77 +CONECT 77 78 146 147 +CONECT 78 79 148 149 +CONECT 79 80 150 151 +CONECT 80 81 81 82 82 +CONECT 80 83 +CONECT 84 85 152 153 +CONECT 85 86 +CONECT 86 87 87 +CONECT 88 89 +CONECT 89 90 154 155 +CONECT 90 91 156 157 +CONECT 91 92 158 159 +CONECT 92 93 93 94 94 +CONECT 92 95 +CONECT 96 160 161 162 +CONECT 97 163 164 165 +CONECT 98 99 +CONECT 99 100 166 167 +CONECT 100 101 168 169 +CONECT 101 102 170 171 +CONECT 102 103 103 104 104 +CONECT 102 105 +CONECT 106 172 173 174 +END diff --git a/structures_3d/GUAKQRVBWHXVHT-UHFFFAOYSA-J.sdf b/structures_3d/GUAKQRVBWHXVHT-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a5daa281e19cbfa1af0674f962ba19f017362780 --- /dev/null +++ b/structures_3d/GUAKQRVBWHXVHT-UHFFFAOYSA-J.sdf @@ -0,0 +1,370 @@ + + RDKit 3D + +174190 0 0 0 0 0 0 0 0999 V2000 + -8.8855 -0.1491 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8057 -1.2451 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3116 -0.6281 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5752 -1.4961 0.9777 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3095 -1.1878 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1867 -1.0024 0.7221 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0611 0.1750 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5471 0.3958 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9612 -0.7843 0.3396 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 -1.5485 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7008 -2.5170 1.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4500 -1.0943 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3724 0.0145 0.4966 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3292 1.2224 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7625 1.7991 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4116 0.9835 0.7855 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6497 -0.1643 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0373 -1.1702 1.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8354 0.9546 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5000 2.2382 1.1461 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6266 2.2324 2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6821 1.6535 3.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6577 2.9519 1.4095 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0092 3.0051 1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7179 1.6724 2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2712 1.4440 3.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7876 0.2075 3.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8192 -0.8020 2.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3968 -0.5835 1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8672 0.6726 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5935 0.7686 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7960 -0.3460 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2379 -1.5569 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5439 -1.6643 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5395 -0.1527 -2.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1076 -1.0800 -3.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9138 -0.4921 -4.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1868 -1.4726 -6.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8617 -2.0645 -6.1354 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8901 -2.7681 -7.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9868 -2.9325 -4.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6670 -0.8466 -6.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1976 2.0689 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7956 2.3935 -0.9025 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3246 3.3364 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7607 3.1295 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5716 2.5168 -1.2835 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7914 2.0739 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9337 1.5454 -2.8982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3513 2.5040 -2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2679 1.6997 -1.5367 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2225 1.3803 -2.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2879 1.3875 -3.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0749 1.1103 -1.6767 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0783 0.5006 -2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3453 0.6431 -1.6156 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5032 0.2860 -2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5486 0.1237 -3.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5637 0.0736 -1.4177 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5436 -0.9187 -1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9084 -0.8280 -1.3334 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7832 -1.7396 -1.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5486 -2.3118 -3.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9132 -1.9515 -1.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7356 -3.1419 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2379 -3.0057 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0634 -3.0515 -2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4413 -2.9002 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0223 -2.6465 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2527 -2.5785 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8411 -2.8026 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1849 -2.7496 1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8951 -2.3508 2.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2633 -2.1377 2.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9352 -2.2701 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2243 -2.2451 3.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3118 -0.9222 4.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2592 -0.7827 5.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8334 -0.6806 4.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3510 0.9844 4.4790 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3944 1.6910 5.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3550 1.4164 3.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0116 0.8175 3.9151 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7399 -3.1241 1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7516 -2.1343 1.2389 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4466 -2.3244 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1213 -3.1195 2.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4789 -3.3383 -3.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9483 -2.5809 -4.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7917 -3.4553 -5.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3594 -2.6364 -6.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.6434 -3.4877 -7.6362 S 0 0 0 0 0 0 0 0 0 0 0 0 + -14.6862 -3.6805 -6.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9954 -4.7107 -8.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 + -13.9911 -2.5394 -8.6936 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0086 4.4587 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7844 4.7629 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2424 2.4738 4.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4474 2.6351 5.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5061 4.0975 5.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8793 4.5507 5.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4527 3.7709 7.4873 S 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6762 4.5127 7.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6675 2.3828 7.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3612 3.9863 8.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3077 0.8579 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8674 0.3633 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9018 -0.5115 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7656 0.5887 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4231 -0.2839 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0541 -1.9884 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4688 1.0510 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2566 1.2650 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7006 -1.6480 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6335 -1.7870 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6342 1.9299 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7061 2.8376 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9996 0.3718 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3144 0.3759 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8779 3.5133 2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6394 3.6753 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1480 0.0086 4.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2162 -1.7688 3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3819 -2.4274 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9257 -2.6198 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5812 -2.0381 -3.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1750 -1.2053 -3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5421 0.4013 -5.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8808 -0.1325 -5.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5331 -2.3484 -5.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9798 -0.9774 -6.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8283 2.8779 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4177 2.0576 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9910 3.5344 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5752 2.1639 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1784 0.9041 -3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1280 -0.5685 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6029 -0.9007 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1486 -1.9138 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3258 -3.9784 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5429 -3.4683 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0883 -2.9783 -3.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.1009 -2.5042 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.8144 -1.8891 3.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.0108 -2.1051 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2989 -0.8038 4.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1969 -0.1604 3.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3148 -1.6728 6.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4986 0.0848 6.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1238 -1.0114 5.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6917 -1.3044 4.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5540 -3.3978 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5250 -4.0693 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4814 -1.6719 -4.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0569 -2.2430 -5.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5938 -3.9380 -5.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1804 -4.2811 -5.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5711 -2.3828 -7.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.8056 -1.7041 -6.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9305 4.3333 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1752 5.1506 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3158 4.9517 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4639 5.4958 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4010 5.0682 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8740 4.8457 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3947 1.9763 5.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3292 2.3941 4.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7469 4.2719 6.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2125 4.7317 4.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8470 5.6264 6.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6380 4.3829 5.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3229 1.3009 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8442 1.4695 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7565 1.0130 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 16 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 32 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 2 0 + 39 41 2 0 + 39 42 1 0 + 31 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 47 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 2 0 + 52 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 2 0 + 57 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 2 0 + 62 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 2 0 + 68 69 1 0 + 69 70 2 0 + 70 71 1 0 + 71 72 1 0 + 72 73 2 0 + 73 74 1 0 + 74 75 2 0 + 73 76 1 0 + 76 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 1 0 + 80 81 2 0 + 80 82 2 0 + 80 83 1 0 + 72 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 2 0 + 67 88 1 0 + 88 89 1 0 + 89 90 1 0 + 90 91 1 0 + 91 92 1 0 + 92 93 2 0 + 92 94 2 0 + 92 95 1 0 + 46 96 1 0 + 45 97 1 0 + 26 98 1 0 + 98 99 1 0 + 99100 1 0 +100101 1 0 +101102 1 0 +102103 2 0 +102104 2 0 +102105 1 0 + 3106 1 0 + 64 2 1 0 + 71 66 2 0 + 85 2 1 0 + 61 3 1 0 + 75 70 1 0 + 86 4 1 0 + 10 6 1 0 + 51 15 1 0 + 59 7 1 0 + 56 8 1 0 + 17 13 1 0 + 46 20 1 0 + 54 14 1 0 + 45 23 1 0 + 30 25 1 0 + 48 44 1 0 + 34 29 2 0 + 1107 1 0 + 1108 1 0 + 1109 1 0 + 5110 1 0 + 5111 1 0 + 7112 1 0 + 8113 1 0 + 12114 1 0 + 12115 1 0 + 14116 1 0 + 15117 1 0 + 19118 1 0 + 19119 1 0 + 24120 1 0 + 24121 1 0 + 27122 1 0 + 28123 1 0 + 33124 1 0 + 34125 1 0 + 36126 1 0 + 36127 1 0 + 37128 1 0 + 37129 1 0 + 38130 1 0 + 38131 1 0 + 43132 1 0 + 43133 1 0 + 50134 1 0 + 50135 1 0 + 55136 1 0 + 55137 1 0 + 60138 1 0 + 60139 1 0 + 65140 1 0 + 65141 1 0 + 68142 1 0 + 69143 1 0 + 74144 1 0 + 75145 1 0 + 77146 1 0 + 77147 1 0 + 78148 1 0 + 78149 1 0 + 79150 1 0 + 79151 1 0 + 84152 1 0 + 84153 1 0 + 89154 1 0 + 89155 1 0 + 90156 1 0 + 90157 1 0 + 91158 1 0 + 91159 1 0 + 96160 1 0 + 96161 1 0 + 96162 1 0 + 97163 1 0 + 97164 1 0 + 97165 1 0 + 99166 1 0 + 99167 1 0 +100168 1 0 +100169 1 0 +101170 1 0 +101171 1 0 +106172 1 0 +106173 1 0 +106174 1 0 +M CHG 4 42 -1 83 -1 95 -1 105 -1 +M END diff --git a/structures_3d/GUAKQRVBWHXVHT-UHFFFAOYSA-J.xyz b/structures_3d/GUAKQRVBWHXVHT-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d4acd810158f20d13d9e5ebebc6b9dd250e433c9 --- /dev/null +++ b/structures_3d/GUAKQRVBWHXVHT-UHFFFAOYSA-J.xyz @@ -0,0 +1,176 @@ +174 + +C -8.885537 -0.149135 0.178854 +C -7.805663 -1.245131 0.092691 +C -6.311638 -0.628130 0.057004 +N -5.575205 -1.496063 0.977658 +C -4.309476 -1.187835 1.612158 +N -3.186732 -1.002430 0.722065 +C -3.061143 0.174967 -0.072413 +C -1.547072 0.395789 -0.221189 +N -0.961225 -0.784341 0.339611 +C -1.929972 -1.548513 0.991976 +O -1.700845 -2.517020 1.696204 +C 0.450013 -1.094315 0.394510 +N 1.372393 0.014517 0.496619 +C 1.329199 1.222395 -0.274388 +C 2.762516 1.799138 -0.192867 +N 3.411613 0.983542 0.785500 +C 2.649666 -0.164282 1.031597 +O 3.037320 -1.170194 1.602312 +C 4.835380 0.954578 1.014495 +N 5.499957 2.238192 1.146122 +C 6.626580 2.232367 2.002562 +O 6.682119 1.653451 3.075034 +N 7.657665 2.951946 1.409462 +C 9.009184 3.005141 1.935011 +C 9.717896 1.672450 2.105067 +C 10.271221 1.444044 3.397810 +C 10.787570 0.207472 3.746103 +C 10.819152 -0.801981 2.801150 +C 10.396817 -0.583456 1.485065 +C 9.867183 0.672626 1.054291 +C 9.593540 0.768595 -0.377488 +C 9.795985 -0.345971 -1.242539 +C 10.237883 -1.556923 -0.735757 +C 10.543905 -1.664293 0.610580 +O 9.539469 -0.152686 -2.576514 +C 10.107610 -1.080043 -3.513404 +C 9.913814 -0.492107 -4.908559 +C 10.186849 -1.472618 -6.041772 +S 11.861746 -2.064523 -6.135421 +O 11.890134 -2.768122 -7.417002 +O 11.986769 -2.932514 -4.966695 +O 12.667030 -0.846553 -6.093414 +C 9.197629 2.068909 -1.053597 +N 7.795583 2.393474 -0.902457 +C 7.324567 3.336433 0.074777 +C 5.760660 3.129493 0.014576 +N 5.571570 2.516799 -1.283486 +C 6.791368 2.073949 -1.809966 +O 6.933732 1.545391 -2.898193 +C 4.351278 2.504027 -2.049025 +N 3.267900 1.699706 -1.536747 +C 2.222544 1.380318 -2.412001 +O 2.287884 1.387547 -3.630430 +N 1.074934 1.110334 -1.676683 +C -0.078333 0.500607 -2.290269 +N -1.345291 0.643137 -1.615624 +C -2.503188 0.286007 -2.317659 +O -2.548617 0.123749 -3.527686 +N -3.563744 0.073626 -1.417728 +C -4.543559 -0.918666 -1.809060 +N -5.908364 -0.828033 -1.333420 +C -6.783242 -1.739587 -1.955640 +O -6.548559 -2.311773 -3.012087 +N -7.913196 -1.951501 -1.173954 +C -8.735591 -3.141867 -1.401071 +C -10.237931 -3.005673 -1.175814 +C -11.063417 -3.051509 -2.333915 +C -12.441303 -2.900183 -2.234060 +C -13.022312 -2.646513 -1.003953 +C -12.252662 -2.578469 0.157344 +C -10.841057 -2.802596 0.132881 +C -10.184944 -2.749556 1.421188 +C -10.895053 -2.350797 2.580339 +C -12.263253 -2.137692 2.543397 +C -12.935175 -2.270128 1.340631 +O -10.224328 -2.245061 3.776051 +C -10.311800 -0.922235 4.337608 +C -9.259158 -0.782700 5.438153 +C -7.833389 -0.680649 4.902311 +S -7.351033 0.984430 4.478964 +O -7.394417 1.691019 5.756824 +O -8.355021 1.416379 3.510299 +O -6.011629 0.817461 3.915099 +C -8.739944 -3.124114 1.609344 +N -7.751582 -2.134253 1.238875 +C -6.446619 -2.324388 1.679035 +O -6.121322 -3.119521 2.550651 +O -10.478876 -3.338337 -3.544852 +C -10.948263 -2.580882 -4.668884 +C -11.791750 -3.455311 -5.592623 +C -12.359386 -2.636408 -6.744756 +S -13.643440 -3.487667 -7.636213 +O -14.686230 -3.680461 -6.629695 +O -12.995372 -4.710730 -8.101955 +O -13.991102 -2.539376 -8.693621 +C 5.008633 4.458710 0.213845 +C 7.784370 4.762858 -0.286994 +O 10.242418 2.473834 4.310012 +C 11.447440 2.635116 5.083073 +C 11.506062 4.097464 5.520213 +C 12.879279 4.550729 5.998000 +S 13.452719 3.770888 7.487301 +O 14.676198 4.512670 7.789305 +O 13.667538 2.382798 7.087535 +O 12.361180 3.986305 8.432906 +C -6.307725 0.857864 0.444174 +H -8.867404 0.363290 1.143608 +H -9.901792 -0.511515 0.049864 +H -8.765609 0.588708 -0.622241 +H -4.423092 -0.283858 2.217698 +H -4.054124 -1.988423 2.314651 +H -3.468771 1.050952 0.431030 +H -1.256648 1.264985 0.374104 +H 0.700633 -1.647960 -0.517014 +H 0.633473 -1.787038 1.223489 +H 0.634218 1.929889 0.184666 +H 2.706064 2.837577 0.126768 +H 4.999619 0.371830 1.928861 +H 5.314417 0.375873 0.215119 +H 8.877875 3.513316 2.895805 +H 9.639434 3.675347 1.344790 +H 11.148020 0.008594 4.750859 +H 11.216225 -1.768765 3.105327 +H 10.381936 -2.427446 -1.367853 +H 10.925686 -2.619800 0.966522 +H 9.581223 -2.038062 -3.438575 +H 11.174978 -1.205302 -3.303693 +H 10.542134 0.401271 -5.009994 +H 8.880833 -0.132549 -5.002213 +H 9.533111 -2.348434 -5.970338 +H 9.979845 -0.977370 -6.997342 +H 9.828259 2.877901 -0.675038 +H 9.417737 2.057598 -2.126575 +H 3.991028 3.534419 -2.149028 +H 4.575181 2.163863 -3.066332 +H -0.178449 0.904078 -3.305397 +H 0.127967 -0.568540 -2.418472 +H -4.602865 -0.900710 -2.904609 +H -4.148620 -1.913814 -1.562735 +H -8.325773 -3.978381 -0.831539 +H -8.542920 -3.468267 -2.428091 +H -13.088297 -2.978251 -3.102152 +H -14.100883 -2.504246 -0.971378 +H -12.814353 -1.889091 3.443820 +H -14.010800 -2.105106 1.333154 +H -11.298880 -0.803841 4.799817 +H -10.196918 -0.160374 3.561223 +H -9.314763 -1.672811 6.077120 +H -9.498560 0.084815 6.062422 +H -7.123755 -1.011354 5.669064 +H -7.691750 -1.304408 4.018813 +H -8.553988 -3.397801 2.655863 +H -8.525010 -4.069255 1.102492 +H -11.481395 -1.671893 -4.361820 +H -10.056945 -2.242953 -5.210737 +H -12.593849 -3.938032 -5.025431 +H -11.180392 -4.281149 -5.976920 +H -11.571112 -2.382835 -7.461410 +H -12.805603 -1.704128 -6.380617 +H 3.930526 4.333304 0.291168 +H 5.175248 5.150561 -0.618524 +H 5.315761 4.951714 1.143665 +H 7.463949 5.495752 0.460877 +H 7.400992 5.068227 -1.267248 +H 8.874022 4.845710 -0.348483 +H 11.394703 1.976319 5.955381 +H 12.329229 2.394078 4.476392 +H 10.746939 4.271920 6.292226 +H 11.212522 4.731720 4.673467 +H 12.847042 5.626436 6.205950 +H 13.638029 4.382944 5.226070 +H -5.322884 1.300863 0.500218 +H -6.844174 1.469495 -0.288770 +H -6.756460 1.012987 1.425519 diff --git a/structures_3d/GUBGYTABKSRVRQ-QRZGKKJRSA-N.pdb b/structures_3d/GUBGYTABKSRVRQ-QRZGKKJRSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e9b2657e75bffae8a79c8fea8ddebf71d2bfe055 --- /dev/null +++ b/structures_3d/GUBGYTABKSRVRQ-QRZGKKJRSA-N.pdb @@ -0,0 +1,68 @@ +HETATM 1 C1 UNL 1 -2.726 0.500 -2.152 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.527 0.158 -0.667 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.747 -0.511 0.008 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.359 -1.093 1.382 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.999 -0.594 1.873 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.900 -0.768 0.792 1.00 0.00 C +HETATM 7 O1 UNL 1 -1.407 -0.731 -0.536 1.00 0.00 O +HETATM 8 O2 UNL 1 0.073 0.261 1.003 1.00 0.00 O +HETATM 9 C7 UNL 1 1.295 0.108 0.272 1.00 0.00 C +HETATM 10 C8 UNL 1 2.370 0.932 1.022 1.00 0.00 C +HETATM 11 O3 UNL 1 3.501 1.317 0.212 1.00 0.00 O +HETATM 12 C9 UNL 1 3.730 0.429 -0.866 1.00 0.00 C +HETATM 13 C10 UNL 1 2.581 0.518 -1.888 1.00 0.00 C +HETATM 14 C11 UNL 1 1.206 0.588 -1.193 1.00 0.00 C +HETATM 15 O4 UNL 1 0.684 1.929 -1.255 1.00 0.00 O +HETATM 16 O5 UNL 1 2.647 -0.626 -2.753 1.00 0.00 O +HETATM 17 O6 UNL 1 4.936 0.800 -1.517 1.00 0.00 O +HETATM 18 C12 UNL 1 2.891 0.182 2.256 1.00 0.00 C +HETATM 19 O7 UNL 1 3.851 0.982 2.946 1.00 0.00 O +HETATM 20 O8 UNL 1 -1.659 -1.272 3.101 1.00 0.00 O +HETATM 21 O9 UNL 1 -4.358 -0.747 2.359 1.00 0.00 O +HETATM 22 O10 UNL 1 -4.274 -1.610 -0.757 1.00 0.00 O +HETATM 23 O11 UNL 1 -3.165 -0.636 -2.901 1.00 0.00 O +HETATM 24 H1 UNL 1 -3.479 1.286 -2.265 1.00 0.00 H +HETATM 25 H2 UNL 1 -1.782 0.842 -2.588 1.00 0.00 H +HETATM 26 H3 UNL 1 -2.286 1.101 -0.158 1.00 0.00 H +HETATM 27 H4 UNL 1 -4.559 0.219 0.097 1.00 0.00 H +HETATM 28 H5 UNL 1 -3.353 -2.190 1.348 1.00 0.00 H +HETATM 29 H6 UNL 1 -2.083 0.464 2.155 1.00 0.00 H +HETATM 30 H7 UNL 1 -0.408 -1.738 0.934 1.00 0.00 H +HETATM 31 H8 UNL 1 1.590 -0.951 0.277 1.00 0.00 H +HETATM 32 H9 UNL 1 1.936 1.876 1.377 1.00 0.00 H +HETATM 33 H10 UNL 1 3.866 -0.598 -0.505 1.00 0.00 H +HETATM 34 H11 UNL 1 2.712 1.401 -2.527 1.00 0.00 H +HETATM 35 H12 UNL 1 0.496 -0.027 -1.751 1.00 0.00 H +HETATM 36 H13 UNL 1 1.324 2.528 -0.830 1.00 0.00 H +HETATM 37 H14 UNL 1 3.492 -0.542 -3.237 1.00 0.00 H +HETATM 38 H15 UNL 1 5.640 0.653 -0.862 1.00 0.00 H +HETATM 39 H16 UNL 1 2.081 -0.060 2.951 1.00 0.00 H +HETATM 40 H17 UNL 1 3.395 -0.746 1.967 1.00 0.00 H +HETATM 41 H18 UNL 1 4.347 1.473 2.263 1.00 0.00 H +HETATM 42 H19 UNL 1 -1.594 -2.225 2.909 1.00 0.00 H +HETATM 43 H20 UNL 1 -3.977 -0.971 3.230 1.00 0.00 H +HETATM 44 H21 UNL 1 -3.976 -1.492 -1.686 1.00 0.00 H +HETATM 45 H22 UNL 1 -3.025 -0.417 -3.841 1.00 0.00 H +CONECT 1 2 23 24 25 +CONECT 2 3 7 26 +CONECT 3 4 22 27 +CONECT 4 5 21 28 +CONECT 5 6 20 29 +CONECT 6 7 8 30 +CONECT 8 9 +CONECT 9 10 14 31 +CONECT 10 11 18 32 +CONECT 11 12 +CONECT 12 13 17 33 +CONECT 13 14 16 34 +CONECT 14 15 35 +CONECT 15 36 +CONECT 16 37 +CONECT 17 38 +CONECT 18 19 39 40 +CONECT 19 41 +CONECT 20 42 +CONECT 21 43 +CONECT 22 44 +CONECT 23 45 +END diff --git a/structures_3d/GUBGYTABKSRVRQ-QRZGKKJRSA-N.sdf b/structures_3d/GUBGYTABKSRVRQ-QRZGKKJRSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1ffd4768a26ca3384b965dc5c497ba7830c183fb --- /dev/null +++ b/structures_3d/GUBGYTABKSRVRQ-QRZGKKJRSA-N.sdf @@ -0,0 +1,96 @@ + + RDKit 3D + + 45 46 0 0 0 0 0 0 0 0999 V2000 + -2.7261 0.4997 -2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5274 0.1583 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7466 -0.5108 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3592 -1.0935 1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9994 -0.5937 1.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8995 -0.7683 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4074 -0.7306 -0.5359 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0730 0.2611 1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2952 0.1075 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3699 0.9324 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5008 1.3171 0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7299 0.4294 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5808 0.5185 -1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2055 0.5875 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6836 1.9294 -1.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6471 -0.6259 -2.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9364 0.8004 -1.5165 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8906 0.1817 2.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8515 0.9817 2.9458 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6591 -1.2724 3.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3576 -0.7473 2.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2742 -1.6099 -0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1646 -0.6359 -2.9011 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4791 1.2856 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7820 0.8416 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2860 1.1008 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5589 0.2189 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3527 -2.1903 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0827 0.4636 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4082 -1.7381 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5897 -0.9507 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9357 1.8757 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8659 -0.5976 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7116 1.4009 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4963 -0.0274 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3244 2.5277 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4916 -0.5420 -3.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6396 0.6526 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0814 -0.0603 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3950 -0.7457 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3473 1.4728 2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5939 -2.2250 2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9773 -0.9711 3.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9761 -1.4917 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0250 -0.4172 -3.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 12 17 1 0 + 10 18 1 0 + 18 19 1 0 + 5 20 1 0 + 4 21 1 0 + 3 22 1 0 + 1 23 1 0 + 7 2 1 0 + 14 9 1 0 + 1 24 1 0 + 1 25 1 0 + 2 26 1 0 + 3 27 1 0 + 4 28 1 0 + 5 29 1 0 + 6 30 1 0 + 9 31 1 0 + 10 32 1 0 + 12 33 1 0 + 13 34 1 0 + 14 35 1 0 + 15 36 1 0 + 16 37 1 0 + 17 38 1 0 + 18 39 1 0 + 18 40 1 0 + 19 41 1 0 + 20 42 1 0 + 21 43 1 0 + 22 44 1 0 + 23 45 1 0 +M END diff --git a/structures_3d/GUBGYTABKSRVRQ-QRZGKKJRSA-N.xyz b/structures_3d/GUBGYTABKSRVRQ-QRZGKKJRSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ddf735c976d958188b480a0b21bd1b136de750d7 --- /dev/null +++ b/structures_3d/GUBGYTABKSRVRQ-QRZGKKJRSA-N.xyz @@ -0,0 +1,47 @@ +45 + +C -2.726058 0.499674 -2.151636 +C -2.527372 0.158330 -0.667343 +C -3.746574 -0.510767 0.008018 +C -3.359209 -1.093457 1.381905 +C -1.999404 -0.593665 1.873341 +C -0.899545 -0.768315 0.792075 +O -1.407368 -0.730581 -0.535876 +O 0.073045 0.261118 1.003320 +C 1.295244 0.107519 0.272495 +C 2.369935 0.932375 1.021730 +O 3.500784 1.317070 0.211871 +C 3.729875 0.429426 -0.866144 +C 2.580763 0.518484 -1.888235 +C 1.205543 0.587545 -1.193075 +O 0.683551 1.929392 -1.254817 +O 2.647095 -0.625925 -2.752999 +O 4.936365 0.800448 -1.516528 +C 2.890621 0.181740 2.256065 +O 3.851487 0.981661 2.945781 +O -1.659121 -1.272356 3.100579 +O -4.357621 -0.747334 2.359076 +O -4.274180 -1.609888 -0.756918 +O -3.164562 -0.635861 -2.901082 +H -3.479081 1.285558 -2.264745 +H -1.782011 0.841596 -2.587825 +H -2.285969 1.100848 -0.157583 +H -4.558892 0.218916 0.097045 +H -3.352661 -2.190256 1.347953 +H -2.082679 0.463593 2.155320 +H -0.408188 -1.738056 0.933823 +H 1.589702 -0.950698 0.277391 +H 1.935668 1.875749 1.376720 +H 3.865905 -0.597579 -0.505045 +H 2.711602 1.400868 -2.527089 +H 0.496289 -0.027362 -1.751407 +H 1.324353 2.527680 -0.830373 +H 3.491593 -0.541961 -3.237157 +H 5.639625 0.652617 -0.861991 +H 2.081407 -0.060261 2.951257 +H 3.395046 -0.745654 1.966873 +H 4.347345 1.472813 2.263077 +H -1.593902 -2.225021 2.908694 +H -3.977298 -0.971098 3.230128 +H -3.976119 -1.491692 -1.685836 +H -3.025031 -0.417235 -3.840832 diff --git a/structures_3d/GUJZLLJQAGDUHY-UHFFFAOYSA-N.pdb b/structures_3d/GUJZLLJQAGDUHY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0121d37056cc8a78d8652989a0c63c97bc255dfd --- /dev/null +++ b/structures_3d/GUJZLLJQAGDUHY-UHFFFAOYSA-N.pdb @@ -0,0 +1,138 @@ +HETATM 1 C1 UNL 1 8.584 -2.626 1.281 1.00 0.00 C +HETATM 2 O1 UNL 1 7.189 -2.325 1.297 1.00 0.00 O +HETATM 3 C2 UNL 1 6.839 -1.008 1.130 1.00 0.00 C +HETATM 4 C3 UNL 1 7.723 0.066 1.273 1.00 0.00 C +HETATM 5 C4 UNL 1 7.280 1.371 1.077 1.00 0.00 C +HETATM 6 C5 UNL 1 5.954 1.613 0.699 1.00 0.00 C +HETATM 7 C6 UNL 1 5.031 0.560 0.529 1.00 0.00 C +HETATM 8 C7 UNL 1 5.495 -0.756 0.783 1.00 0.00 C +HETATM 9 O2 UNL 1 4.639 -1.824 0.613 1.00 0.00 O +HETATM 10 C8 UNL 1 4.020 -2.169 1.845 1.00 0.00 C +HETATM 11 C9 UNL 1 3.656 0.849 0.051 1.00 0.00 C +HETATM 12 C10 UNL 1 2.858 1.852 0.634 1.00 0.00 C +HETATM 13 C11 UNL 1 1.555 2.151 0.170 1.00 0.00 C +HETATM 14 C12 UNL 1 0.806 3.280 0.860 1.00 0.00 C +HETATM 15 C13 UNL 1 -0.711 3.250 0.899 1.00 0.00 C +HETATM 16 C14 UNL 1 -1.394 4.308 0.268 1.00 0.00 C +HETATM 17 C15 UNL 1 -2.789 4.325 0.222 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.537 3.320 0.838 1.00 0.00 C +HETATM 19 C17 UNL 1 -2.884 2.259 1.489 1.00 0.00 C +HETATM 20 C18 UNL 1 -1.472 2.239 1.512 1.00 0.00 C +HETATM 21 O3 UNL 1 -0.884 1.155 2.115 1.00 0.00 O +HETATM 22 C19 UNL 1 -3.710 1.144 2.114 1.00 0.00 C +HETATM 23 C20 UNL 1 -4.336 0.203 1.092 1.00 0.00 C +HETATM 24 C21 UNL 1 -5.732 0.140 1.000 1.00 0.00 C +HETATM 25 C22 UNL 1 -6.336 -0.674 0.046 1.00 0.00 C +HETATM 26 C23 UNL 1 -5.568 -1.449 -0.825 1.00 0.00 C +HETATM 27 C24 UNL 1 -4.164 -1.425 -0.756 1.00 0.00 C +HETATM 28 C25 UNL 1 -3.440 -2.295 -1.772 1.00 0.00 C +HETATM 29 C26 UNL 1 -1.935 -2.411 -1.719 1.00 0.00 C +HETATM 30 C27 UNL 1 -1.060 -1.460 -2.276 1.00 0.00 C +HETATM 31 C28 UNL 1 0.331 -1.548 -2.103 1.00 0.00 C +HETATM 32 C29 UNL 1 1.265 -0.472 -2.623 1.00 0.00 C +HETATM 33 C30 UNL 1 1.815 0.391 -1.510 1.00 0.00 C +HETATM 34 C31 UNL 1 3.107 0.129 -1.021 1.00 0.00 C +HETATM 35 C32 UNL 1 1.068 1.436 -0.932 1.00 0.00 C +HETATM 36 O4 UNL 1 -0.146 1.780 -1.455 1.00 0.00 O +HETATM 37 C33 UNL 1 0.863 -2.626 -1.377 1.00 0.00 C +HETATM 38 C34 UNL 1 0.005 -3.580 -0.826 1.00 0.00 C +HETATM 39 C35 UNL 1 -1.379 -3.485 -1.005 1.00 0.00 C +HETATM 40 S1 UNL 1 0.664 -4.928 0.114 1.00 0.00 S +HETATM 41 O5 UNL 1 -0.291 -6.014 0.054 1.00 0.00 O +HETATM 42 O6 UNL 1 1.168 -4.396 1.360 1.00 0.00 O +HETATM 43 O7 UNL 1 1.918 -5.469 -0.763 1.00 0.00 O +HETATM 44 O8 UNL 1 -1.535 -0.353 -2.935 1.00 0.00 O +HETATM 45 C36 UNL 1 -3.563 -0.604 0.224 1.00 0.00 C +HETATM 46 O9 UNL 1 -2.206 -0.585 0.291 1.00 0.00 O +HETATM 47 S2 UNL 1 -8.105 -0.745 -0.087 1.00 0.00 S +HETATM 48 O10 UNL 1 -8.501 -2.132 -0.065 1.00 0.00 O +HETATM 49 O11 UNL 1 -8.664 0.231 0.819 1.00 0.00 O +HETATM 50 O12 UNL 1 -8.392 -0.139 -1.562 1.00 0.00 O +HETATM 51 S3 UNL 1 -3.634 5.639 -0.625 1.00 0.00 S +HETATM 52 O13 UNL 1 -2.644 6.608 -1.046 1.00 0.00 O +HETATM 53 O14 UNL 1 -4.800 6.007 0.156 1.00 0.00 O +HETATM 54 O15 UNL 1 -4.149 4.948 -1.990 1.00 0.00 O +HETATM 55 H1 UNL 1 9.082 -2.205 0.392 1.00 0.00 H +HETATM 56 H2 UNL 1 9.067 -2.274 2.203 1.00 0.00 H +HETATM 57 H3 UNL 1 8.692 -3.711 1.237 1.00 0.00 H +HETATM 58 H4 UNL 1 8.766 -0.082 1.544 1.00 0.00 H +HETATM 59 H5 UNL 1 7.975 2.198 1.188 1.00 0.00 H +HETATM 60 H6 UNL 1 5.652 2.644 0.513 1.00 0.00 H +HETATM 61 H7 UNL 1 3.454 -3.087 1.680 1.00 0.00 H +HETATM 62 H8 UNL 1 4.756 -2.383 2.637 1.00 0.00 H +HETATM 63 H9 UNL 1 3.324 -1.393 2.173 1.00 0.00 H +HETATM 64 H10 UNL 1 3.269 2.420 1.464 1.00 0.00 H +HETATM 65 H11 UNL 1 1.158 4.212 0.387 1.00 0.00 H +HETATM 66 H12 UNL 1 1.131 3.346 1.913 1.00 0.00 H +HETATM 67 H13 UNL 1 -0.831 5.115 -0.200 1.00 0.00 H +HETATM 68 H14 UNL 1 -4.627 3.347 0.796 1.00 0.00 H +HETATM 69 H15 UNL 1 0.078 1.195 1.983 1.00 0.00 H +HETATM 70 H16 UNL 1 -3.113 0.551 2.822 1.00 0.00 H +HETATM 71 H17 UNL 1 -4.493 1.601 2.738 1.00 0.00 H +HETATM 72 H18 UNL 1 -6.352 0.734 1.671 1.00 0.00 H +HETATM 73 H19 UNL 1 -6.072 -2.081 -1.561 1.00 0.00 H +HETATM 74 H20 UNL 1 -3.722 -1.955 -2.776 1.00 0.00 H +HETATM 75 H21 UNL 1 -3.855 -3.310 -1.704 1.00 0.00 H +HETATM 76 H22 UNL 1 0.792 0.164 -3.381 1.00 0.00 H +HETATM 77 H23 UNL 1 2.084 -0.952 -3.172 1.00 0.00 H +HETATM 78 H24 UNL 1 3.705 -0.653 -1.503 1.00 0.00 H +HETATM 79 H25 UNL 1 -0.668 0.954 -1.582 1.00 0.00 H +HETATM 80 H26 UNL 1 1.940 -2.699 -1.218 1.00 0.00 H +HETATM 81 H27 UNL 1 -2.037 -4.217 -0.540 1.00 0.00 H +HETATM 82 H28 UNL 1 1.703 -6.389 -1.039 1.00 0.00 H +HETATM 83 H29 UNL 1 -2.438 -0.538 -3.267 1.00 0.00 H +HETATM 84 H30 UNL 1 -1.905 -0.204 1.143 1.00 0.00 H +HETATM 85 H31 UNL 1 -8.880 0.702 -1.424 1.00 0.00 H +HETATM 86 H32 UNL 1 -3.507 5.189 -2.697 1.00 0.00 H +CONECT 1 2 55 56 57 +CONECT 2 3 +CONECT 3 4 8 8 +CONECT 4 5 5 58 +CONECT 5 6 59 +CONECT 6 7 7 60 +CONECT 7 8 11 +CONECT 8 9 +CONECT 9 10 +CONECT 10 61 62 63 +CONECT 11 12 12 34 +CONECT 12 13 64 +CONECT 13 14 35 35 +CONECT 14 15 65 66 +CONECT 15 16 16 20 +CONECT 16 17 67 +CONECT 17 18 18 51 +CONECT 18 19 68 +CONECT 19 20 20 22 +CONECT 20 21 +CONECT 21 69 +CONECT 22 23 70 71 +CONECT 23 24 24 45 +CONECT 24 25 72 +CONECT 25 26 26 47 +CONECT 26 27 73 +CONECT 27 28 45 45 +CONECT 28 29 74 75 +CONECT 29 30 30 39 +CONECT 30 31 44 +CONECT 31 32 37 37 +CONECT 32 33 76 77 +CONECT 33 34 34 35 +CONECT 34 78 +CONECT 35 36 +CONECT 36 79 +CONECT 37 38 80 +CONECT 38 39 39 40 +CONECT 39 81 +CONECT 40 41 41 42 42 +CONECT 40 43 +CONECT 43 82 +CONECT 44 83 +CONECT 45 46 +CONECT 46 84 +CONECT 47 48 48 49 49 +CONECT 47 50 +CONECT 50 85 +CONECT 51 52 52 53 53 +CONECT 51 54 +CONECT 54 86 +END diff --git a/structures_3d/GUJZLLJQAGDUHY-UHFFFAOYSA-N.sdf b/structures_3d/GUJZLLJQAGDUHY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..706303b5b4535471d7eb2db4c777ba3ac0d9836b --- /dev/null +++ b/structures_3d/GUJZLLJQAGDUHY-UHFFFAOYSA-N.sdf @@ -0,0 +1,182 @@ + + RDKit 3D + + 86 91 0 0 0 0 0 0 0 0999 V2000 + 8.5842 -2.6256 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1892 -2.3253 1.2975 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8389 -1.0079 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7226 0.0660 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2796 1.3714 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9545 1.6128 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0314 0.5600 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4954 -0.7556 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6385 -1.8241 0.6132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0202 -2.1686 1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6555 0.8492 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8578 1.8525 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5546 2.1508 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8058 3.2801 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7107 3.2499 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3935 4.3077 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7891 4.3250 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5372 3.3201 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8843 2.2593 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4725 2.2388 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8845 1.1553 2.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7102 1.1440 2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3361 0.2033 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7317 0.1397 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3355 -0.6740 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5677 -1.4486 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1642 -1.4247 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4395 -2.2950 -1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9353 -2.4115 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0602 -1.4603 -2.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3306 -1.5482 -2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2646 -0.4719 -2.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8151 0.3913 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1069 0.1287 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0684 1.4363 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1461 1.7798 -1.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8633 -2.6256 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0052 -3.5798 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3787 -3.4850 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6645 -4.9285 0.1140 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2914 -6.0136 0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1680 -4.3962 1.3601 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9180 -5.4691 -0.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5346 -0.3530 -2.9346 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5627 -0.6042 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2063 -0.5846 0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1048 -0.7446 -0.0868 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5005 -2.1317 -0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6642 0.2312 0.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3922 -0.1391 -1.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6336 5.6388 -0.6252 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6438 6.6076 -1.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8002 6.0072 0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1493 4.9484 -1.9903 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0823 -2.2046 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0670 -2.2742 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6919 -3.7106 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7661 -0.0825 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9751 2.1980 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6524 2.6436 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4537 -3.0869 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7556 -2.3826 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3238 -1.3929 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2691 2.4205 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1575 4.2125 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1314 3.3455 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8308 5.1152 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6266 3.3475 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0779 1.1954 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1129 0.5507 2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4934 1.6011 2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3520 0.7341 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0717 -2.0812 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7218 -1.9550 -2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8552 -3.3098 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7919 0.1639 -3.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0842 -0.9517 -3.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7045 -0.6526 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6680 0.9541 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9403 -2.6988 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0366 -4.2174 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7026 -6.3894 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4384 -0.5383 -3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9049 -0.2042 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8802 0.7018 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5070 5.1895 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 7 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 19 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 33 35 1 0 + 35 36 1 0 + 31 37 2 0 + 37 38 1 0 + 38 39 2 0 + 38 40 1 0 + 40 41 2 0 + 40 42 2 0 + 40 43 1 0 + 30 44 1 0 + 27 45 2 0 + 45 46 1 0 + 25 47 1 0 + 47 48 2 0 + 47 49 2 0 + 47 50 1 0 + 17 51 1 0 + 51 52 2 0 + 51 53 2 0 + 51 54 1 0 + 8 3 2 0 + 34 11 1 0 + 35 13 2 0 + 20 15 1 0 + 45 23 1 0 + 39 29 1 0 + 1 55 1 0 + 1 56 1 0 + 1 57 1 0 + 4 58 1 0 + 5 59 1 0 + 6 60 1 0 + 10 61 1 0 + 10 62 1 0 + 10 63 1 0 + 12 64 1 0 + 14 65 1 0 + 14 66 1 0 + 16 67 1 0 + 18 68 1 0 + 21 69 1 0 + 22 70 1 0 + 22 71 1 0 + 24 72 1 0 + 26 73 1 0 + 28 74 1 0 + 28 75 1 0 + 32 76 1 0 + 32 77 1 0 + 34 78 1 0 + 36 79 1 0 + 37 80 1 0 + 39 81 1 0 + 43 82 1 0 + 44 83 1 0 + 46 84 1 0 + 50 85 1 0 + 54 86 1 0 +M END diff --git a/structures_3d/GUJZLLJQAGDUHY-UHFFFAOYSA-N.xyz b/structures_3d/GUJZLLJQAGDUHY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bb05ca9310cc632ee5872f879cd400700584767c --- /dev/null +++ b/structures_3d/GUJZLLJQAGDUHY-UHFFFAOYSA-N.xyz @@ -0,0 +1,88 @@ +86 + +C 8.584219 -2.625601 1.280790 +O 7.189243 -2.325266 1.297472 +C 6.838898 -1.007860 1.130190 +C 7.722622 0.065994 1.272642 +C 7.279602 1.371409 1.076658 +C 5.954482 1.612835 0.699394 +C 5.031439 0.559992 0.529012 +C 5.495416 -0.755577 0.783031 +O 4.638548 -1.824120 0.613172 +C 4.020224 -2.168587 1.844939 +C 3.655507 0.849216 0.050532 +C 2.857774 1.852469 0.633512 +C 1.554579 2.150774 0.170245 +C 0.805815 3.280107 0.859900 +C -0.710684 3.249926 0.899386 +C -1.393516 4.307684 0.267928 +C -2.789066 4.325013 0.222062 +C -3.537242 3.320067 0.838358 +C -2.884348 2.259306 1.488647 +C -1.472482 2.238779 1.512352 +O -0.884462 1.155329 2.114546 +C -3.710248 1.143992 2.113723 +C -4.336051 0.203287 1.092341 +C -5.731657 0.139675 0.999892 +C -6.335518 -0.674023 0.046100 +C -5.567686 -1.448607 -0.825059 +C -4.164215 -1.424714 -0.756190 +C -3.439511 -2.295006 -1.771573 +C -1.935278 -2.411483 -1.719489 +C -1.060238 -1.460312 -2.276026 +C 0.330604 -1.548182 -2.102772 +C 1.264624 -0.471867 -2.623393 +C 1.815109 0.391280 -1.509516 +C 3.106852 0.128711 -1.021411 +C 1.068418 1.436339 -0.931515 +O -0.146106 1.779828 -1.454664 +C 0.863333 -2.625589 -1.377220 +C 0.005205 -3.579846 -0.826195 +C -1.378686 -3.484979 -1.004885 +S 0.664455 -4.928491 0.114027 +O -0.291379 -6.013553 0.054449 +O 1.167953 -4.396190 1.360103 +O 1.917953 -5.469128 -0.763034 +O -1.534622 -0.352993 -2.934632 +C -3.562693 -0.604174 0.224034 +O -2.206337 -0.584594 0.290685 +S -8.104830 -0.744599 -0.086847 +O -8.500545 -2.131712 -0.065116 +O -8.664249 0.231179 0.818613 +O -8.392192 -0.139058 -1.562309 +S -3.633583 5.638841 -0.625246 +O -2.643813 6.607637 -1.045966 +O -4.800166 6.007229 0.155945 +O -4.149294 4.948434 -1.990310 +H 9.082295 -2.204581 0.392192 +H 9.067039 -2.274227 2.203321 +H 8.691873 -3.710599 1.236682 +H 8.766087 -0.082479 1.543790 +H 7.975060 2.198003 1.187648 +H 5.652363 2.643632 0.513038 +H 3.453748 -3.086913 1.679598 +H 4.755568 -2.382637 2.637292 +H 3.323753 -1.392854 2.172798 +H 3.269138 2.420488 1.464136 +H 1.157539 4.212460 0.387262 +H 1.131427 3.345534 1.912860 +H -0.830815 5.115225 -0.200270 +H -4.626582 3.347493 0.796057 +H 0.077929 1.195390 1.982565 +H -3.112934 0.550708 2.822325 +H -4.493431 1.601138 2.737800 +H -6.351972 0.734130 1.670935 +H -6.071703 -2.081242 -1.561307 +H -3.721775 -1.954980 -2.776152 +H -3.855194 -3.309826 -1.704392 +H 0.791917 0.163922 -3.380815 +H 2.084239 -0.951697 -3.172128 +H 3.704545 -0.652618 -1.502961 +H -0.668025 0.954079 -1.582358 +H 1.940298 -2.698782 -1.218374 +H -2.036580 -4.217369 -0.539904 +H 1.702550 -6.389392 -1.039177 +H -2.438356 -0.538310 -3.266638 +H -1.904949 -0.204176 1.143428 +H -8.880207 0.701775 -1.423570 +H -3.507026 5.189486 -2.696991 diff --git a/structures_3d/GULIUBBXCYPDJU-UHFFFAOYSA-N.pdb b/structures_3d/GULIUBBXCYPDJU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d2027561d222c04560f4703471c1f27a7d61eda1 --- /dev/null +++ b/structures_3d/GULIUBBXCYPDJU-UHFFFAOYSA-N.pdb @@ -0,0 +1,77 @@ +HETATM 1 C1 UNL 1 -1.115 -4.770 0.280 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.983 -3.501 -0.565 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.864 -2.383 0.032 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.842 -1.053 -0.737 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.834 -0.076 -0.062 1.00 0.00 C +HETATM 6 O1 UNL 1 -4.052 -0.225 -0.137 1.00 0.00 O +HETATM 7 N1 UNL 1 -2.245 0.890 0.732 1.00 0.00 N +HETATM 8 C6 UNL 1 -3.046 2.006 1.242 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.942 3.218 0.306 1.00 0.00 C +HETATM 10 O2 UNL 1 -3.603 4.243 0.377 1.00 0.00 O +HETATM 11 O3 UNL 1 -1.951 3.113 -0.613 1.00 0.00 O +HETATM 12 C8 UNL 1 -2.559 2.397 2.631 1.00 0.00 C +HETATM 13 N2 UNL 1 -0.482 -0.505 -0.801 1.00 0.00 N +HETATM 14 C9 UNL 1 -0.060 0.251 -1.876 1.00 0.00 C +HETATM 15 O4 UNL 1 -0.807 0.589 -2.791 1.00 0.00 O +HETATM 16 C10 UNL 1 1.433 0.641 -1.832 1.00 0.00 C +HETATM 17 C11 UNL 1 1.642 1.810 -0.848 1.00 0.00 C +HETATM 18 C12 UNL 1 2.654 1.471 0.224 1.00 0.00 C +HETATM 19 C13 UNL 1 2.258 1.243 1.551 1.00 0.00 C +HETATM 20 C14 UNL 1 3.212 0.921 2.521 1.00 0.00 C +HETATM 21 C15 UNL 1 4.557 0.826 2.165 1.00 0.00 C +HETATM 22 C16 UNL 1 4.969 1.045 0.851 1.00 0.00 C +HETATM 23 C17 UNL 1 4.016 1.369 -0.115 1.00 0.00 C +HETATM 24 O5 UNL 1 5.452 0.513 3.146 1.00 0.00 O +HETATM 25 N3 UNL 1 1.894 0.993 -3.199 1.00 0.00 N +HETATM 26 C18 UNL 1 -1.328 -3.810 -2.022 1.00 0.00 C +HETATM 27 H1 UNL 1 -0.470 -5.568 -0.108 1.00 0.00 H +HETATM 28 H2 UNL 1 -0.820 -4.579 1.317 1.00 0.00 H +HETATM 29 H3 UNL 1 -2.146 -5.140 0.282 1.00 0.00 H +HETATM 30 H4 UNL 1 0.066 -3.185 -0.524 1.00 0.00 H +HETATM 31 H5 UNL 1 -2.900 -2.741 0.097 1.00 0.00 H +HETATM 32 H6 UNL 1 -1.548 -2.202 1.068 1.00 0.00 H +HETATM 33 H7 UNL 1 -2.207 -1.189 -1.762 1.00 0.00 H +HETATM 34 H8 UNL 1 -1.313 1.143 0.423 1.00 0.00 H +HETATM 35 H9 UNL 1 -4.102 1.713 1.279 1.00 0.00 H +HETATM 36 H10 UNL 1 -2.055 3.916 -1.170 1.00 0.00 H +HETATM 37 H11 UNL 1 -2.678 1.560 3.332 1.00 0.00 H +HETATM 38 H12 UNL 1 -1.496 2.674 2.621 1.00 0.00 H +HETATM 39 H13 UNL 1 -3.125 3.253 3.020 1.00 0.00 H +HETATM 40 H14 UNL 1 0.171 -0.738 -0.058 1.00 0.00 H +HETATM 41 H15 UNL 1 1.991 -0.257 -1.525 1.00 0.00 H +HETATM 42 H16 UNL 1 0.700 2.114 -0.376 1.00 0.00 H +HETATM 43 H17 UNL 1 2.001 2.708 -1.371 1.00 0.00 H +HETATM 44 H18 UNL 1 1.211 1.323 1.850 1.00 0.00 H +HETATM 45 H19 UNL 1 2.913 0.753 3.556 1.00 0.00 H +HETATM 46 H20 UNL 1 6.014 0.977 0.565 1.00 0.00 H +HETATM 47 H21 UNL 1 4.336 1.543 -1.145 1.00 0.00 H +HETATM 48 H22 UNL 1 6.340 0.468 2.749 1.00 0.00 H +HETATM 49 H23 UNL 1 1.260 1.715 -3.562 1.00 0.00 H +HETATM 50 H24 UNL 1 1.711 0.193 -3.812 1.00 0.00 H +HETATM 51 H25 UNL 1 -0.757 -4.674 -2.381 1.00 0.00 H +HETATM 52 H26 UNL 1 -1.078 -2.965 -2.677 1.00 0.00 H +HETATM 53 H27 UNL 1 -2.395 -4.032 -2.145 1.00 0.00 H +CONECT 1 2 27 28 29 +CONECT 2 3 26 30 +CONECT 3 4 31 32 +CONECT 4 5 13 33 +CONECT 5 6 6 7 +CONECT 7 8 34 +CONECT 8 9 12 35 +CONECT 9 10 10 11 +CONECT 11 36 +CONECT 12 37 38 39 +CONECT 13 14 40 +CONECT 14 15 15 16 +CONECT 16 17 25 41 +CONECT 17 18 42 43 +CONECT 18 19 23 23 +CONECT 19 20 20 44 +CONECT 20 21 45 +CONECT 21 22 22 24 +CONECT 22 23 46 +CONECT 23 47 +CONECT 24 48 +CONECT 25 49 50 +CONECT 26 51 52 53 +END diff --git a/structures_3d/GULIUBBXCYPDJU-UHFFFAOYSA-N.sdf b/structures_3d/GULIUBBXCYPDJU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..39699f2ebdce79b19cd10962ab136c8a206aa727 --- /dev/null +++ b/structures_3d/GULIUBBXCYPDJU-UHFFFAOYSA-N.sdf @@ -0,0 +1,111 @@ + + RDKit 3D + + 53 53 0 0 0 0 0 0 0 0999 V2000 + -1.1152 -4.7703 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9828 -3.5008 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8643 -2.3829 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8423 -1.0529 -0.7369 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8337 -0.0756 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0522 -0.2247 -0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2451 0.8899 0.7321 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0458 2.0065 1.2416 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9417 3.2183 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6035 4.2433 0.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9510 3.1126 -0.6132 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5593 2.3971 2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4819 -0.5051 -0.8011 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0600 0.2506 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8073 0.5893 -2.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4335 0.6408 -1.8321 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6422 1.8099 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6542 1.4705 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2583 1.2426 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2123 0.9210 2.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5575 0.8263 2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9693 1.0454 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0160 1.3686 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4521 0.5128 3.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8945 0.9933 -3.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3283 -3.8096 -2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4702 -5.5678 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8205 -4.5789 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1457 -5.1398 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0662 -3.1846 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9004 -2.7406 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5476 -2.2021 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2066 -1.1891 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3128 1.1431 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1017 1.7133 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0555 3.9160 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6785 1.5597 3.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4955 2.6743 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1253 3.2527 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1709 -0.7384 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9912 -0.2569 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6999 2.1137 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0013 2.7083 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2109 1.3226 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9134 0.7526 3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0141 0.9773 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3361 1.5427 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3400 0.4684 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2600 1.7145 -3.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7109 0.1929 -3.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7568 -4.6739 -2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0779 -2.9649 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3952 -4.0319 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 12 1 0 + 4 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 21 24 1 0 + 16 25 1 0 + 2 26 1 0 + 23 18 2 0 + 1 27 1 0 + 1 28 1 0 + 1 29 1 0 + 2 30 1 0 + 3 31 1 0 + 3 32 1 0 + 4 33 1 6 + 7 34 1 0 + 8 35 1 1 + 11 36 1 0 + 12 37 1 0 + 12 38 1 0 + 12 39 1 0 + 13 40 1 0 + 16 41 1 1 + 17 42 1 0 + 17 43 1 0 + 19 44 1 0 + 20 45 1 0 + 22 46 1 0 + 23 47 1 0 + 24 48 1 0 + 25 49 1 0 + 25 50 1 0 + 26 51 1 0 + 26 52 1 0 + 26 53 1 0 +M END diff --git a/structures_3d/GULIUBBXCYPDJU-UHFFFAOYSA-N.xyz b/structures_3d/GULIUBBXCYPDJU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..70c59955a460bd4d2ec4b410e4597ac4c9457ef9 --- /dev/null +++ b/structures_3d/GULIUBBXCYPDJU-UHFFFAOYSA-N.xyz @@ -0,0 +1,55 @@ +53 + +C -1.115157 -4.770299 0.280252 +C -0.982751 -3.500753 -0.564791 +C -1.864348 -2.382925 0.032250 +C -1.842279 -1.052940 -0.736862 +C -2.833704 -0.075646 -0.062465 +O -4.052242 -0.224715 -0.136612 +N -2.245090 0.889900 0.732086 +C -3.045801 2.006467 1.241578 +C -2.941678 3.218325 0.306030 +O -3.603475 4.243318 0.376605 +O -1.951050 3.112615 -0.613201 +C -2.559276 2.397135 2.630831 +N -0.481934 -0.505058 -0.801114 +C -0.059962 0.250593 -1.876315 +O -0.807344 0.589277 -2.791413 +C 1.433466 0.640844 -1.832134 +C 1.642248 1.809932 -0.848096 +C 2.654160 1.470518 0.223792 +C 2.258267 1.242569 1.551366 +C 3.212340 0.920954 2.520627 +C 4.557495 0.826320 2.164622 +C 4.969311 1.045447 0.850614 +C 4.015958 1.368633 -0.115260 +O 5.452093 0.512797 3.146035 +N 1.894481 0.993335 -3.199016 +C -1.328259 -3.809646 -2.022035 +H -0.470246 -5.567771 -0.108096 +H -0.820497 -4.578906 1.316610 +H -2.145733 -5.139808 0.282341 +H 0.066168 -3.184645 -0.524492 +H -2.900423 -2.740618 0.097213 +H -1.547585 -2.202130 1.067564 +H -2.206599 -1.189085 -1.762316 +H -1.312769 1.143072 0.422510 +H -4.101706 1.713285 1.278866 +H -2.055483 3.916029 -1.170038 +H -2.678476 1.559693 3.331813 +H -1.495550 2.674337 2.621472 +H -3.125328 3.252719 3.020372 +H 0.170921 -0.738428 -0.057641 +H 1.991150 -0.256872 -1.524682 +H 0.699901 2.113670 -0.375759 +H 2.001311 2.708270 -1.371269 +H 1.210931 1.322563 1.850249 +H 2.913400 0.752556 3.556470 +H 6.014094 0.977304 0.565156 +H 4.336071 1.542677 -1.144535 +H 6.340038 0.468379 2.749193 +H 1.259966 1.714545 -3.562371 +H 1.710916 0.192877 -3.812328 +H -0.756843 -4.673913 -2.381345 +H -1.077851 -2.964911 -2.677469 +H -2.395246 -4.031886 -2.144861 diff --git a/structures_3d/GUOSQNAUYHMCRU-UHFFFAOYSA-N.pdb b/structures_3d/GUOSQNAUYHMCRU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ef5f5ef57cab5362b6949f8480b032c66492f0d --- /dev/null +++ b/structures_3d/GUOSQNAUYHMCRU-UHFFFAOYSA-N.pdb @@ -0,0 +1,51 @@ +HETATM 1 C1 UNL 1 -0.587 0.001 1.230 1.00 0.00 C +HETATM 2 C2 UNL 1 0.811 -0.283 0.677 1.00 0.00 C +HETATM 3 C3 UNL 1 1.887 0.433 1.496 1.00 0.00 C +HETATM 4 C4 UNL 1 3.314 0.092 1.057 1.00 0.00 C +HETATM 5 C5 UNL 1 3.654 0.590 -0.350 1.00 0.00 C +HETATM 6 C6 UNL 1 5.121 0.325 -0.687 1.00 0.00 C +HETATM 7 N1 UNL 1 5.424 0.794 -2.034 1.00 0.00 N +HETATM 8 C7 UNL 1 -1.666 -0.711 0.410 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.063 -0.420 0.963 1.00 0.00 C +HETATM 10 C9 UNL 1 -4.176 -1.211 0.264 1.00 0.00 C +HETATM 11 C10 UNL 1 -4.362 -0.893 -1.219 1.00 0.00 C +HETATM 12 C11 UNL 1 -4.859 0.507 -1.463 1.00 0.00 C +HETATM 13 O1 UNL 1 -5.413 1.247 -0.668 1.00 0.00 O +HETATM 14 O2 UNL 1 -4.663 0.897 -2.738 1.00 0.00 O +HETATM 15 H1 UNL 1 -0.773 1.082 1.221 1.00 0.00 H +HETATM 16 H2 UNL 1 -0.643 -0.328 2.275 1.00 0.00 H +HETATM 17 H3 UNL 1 0.855 0.043 -0.368 1.00 0.00 H +HETATM 18 H4 UNL 1 0.997 -1.364 0.689 1.00 0.00 H +HETATM 19 H5 UNL 1 1.734 1.517 1.441 1.00 0.00 H +HETATM 20 H6 UNL 1 1.779 0.152 2.551 1.00 0.00 H +HETATM 21 H7 UNL 1 3.467 -0.993 1.114 1.00 0.00 H +HETATM 22 H8 UNL 1 4.009 0.547 1.775 1.00 0.00 H +HETATM 23 H9 UNL 1 3.018 0.087 -1.088 1.00 0.00 H +HETATM 24 H10 UNL 1 3.445 1.665 -0.418 1.00 0.00 H +HETATM 25 H11 UNL 1 5.334 -0.748 -0.627 1.00 0.00 H +HETATM 26 H12 UNL 1 5.773 0.835 0.030 1.00 0.00 H +HETATM 27 H13 UNL 1 6.416 0.658 -2.224 1.00 0.00 H +HETATM 28 H14 UNL 1 5.258 1.798 -2.093 1.00 0.00 H +HETATM 29 H15 UNL 1 -1.598 -0.380 -0.632 1.00 0.00 H +HETATM 30 H16 UNL 1 -1.483 -1.792 0.423 1.00 0.00 H +HETATM 31 H17 UNL 1 -3.267 0.655 0.901 1.00 0.00 H +HETATM 32 H18 UNL 1 -3.085 -0.678 2.029 1.00 0.00 H +HETATM 33 H19 UNL 1 -5.117 -1.024 0.796 1.00 0.00 H +HETATM 34 H20 UNL 1 -3.967 -2.283 0.368 1.00 0.00 H +HETATM 35 H21 UNL 1 -5.107 -1.577 -1.641 1.00 0.00 H +HETATM 36 H22 UNL 1 -3.425 -1.042 -1.764 1.00 0.00 H +HETATM 37 H23 UNL 1 -5.040 1.801 -2.769 1.00 0.00 H +CONECT 1 2 8 15 16 +CONECT 2 3 17 18 +CONECT 3 4 19 20 +CONECT 4 5 21 22 +CONECT 5 6 23 24 +CONECT 6 7 25 26 +CONECT 7 27 28 +CONECT 8 9 29 30 +CONECT 9 10 31 32 +CONECT 10 11 33 34 +CONECT 11 12 35 36 +CONECT 12 13 13 14 +CONECT 14 37 +END diff --git a/structures_3d/GUOSQNAUYHMCRU-UHFFFAOYSA-N.sdf b/structures_3d/GUOSQNAUYHMCRU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0fd3dd77fbb3da9be213bb1dae01c69cd18bb7c2 --- /dev/null +++ b/structures_3d/GUOSQNAUYHMCRU-UHFFFAOYSA-N.sdf @@ -0,0 +1,78 @@ + + RDKit 3D + + 37 36 0 0 0 0 0 0 0 0999 V2000 + -0.5874 0.0012 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8109 -0.2835 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8869 0.4327 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3140 0.0921 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6539 0.5896 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1212 0.3247 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4243 0.7942 -2.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6662 -0.7106 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0633 -0.4197 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1759 -1.2107 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3622 -0.8928 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8592 0.5072 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4126 1.2472 -0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6635 0.8970 -2.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7728 1.0822 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6429 -0.3284 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8549 0.0428 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9973 -1.3641 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7341 1.5174 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7787 0.1524 2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4672 -0.9925 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0087 0.5467 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0176 0.0875 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4450 1.6646 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3336 -0.7481 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7735 0.8352 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4162 0.6576 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2579 1.7980 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5977 -0.3795 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4827 -1.7917 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2673 0.6553 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0854 -0.6785 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1175 -1.0244 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9671 -2.2826 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1072 -1.5771 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4247 -1.0424 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0402 1.8013 -2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 1 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 2 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 4 22 1 0 + 5 23 1 0 + 5 24 1 0 + 6 25 1 0 + 6 26 1 0 + 7 27 1 0 + 7 28 1 0 + 8 29 1 0 + 8 30 1 0 + 9 31 1 0 + 9 32 1 0 + 10 33 1 0 + 10 34 1 0 + 11 35 1 0 + 11 36 1 0 + 14 37 1 0 +M END diff --git a/structures_3d/GUOSQNAUYHMCRU-UHFFFAOYSA-N.xyz b/structures_3d/GUOSQNAUYHMCRU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..19764e9ab1eaf05cb33520d8ec98564ad26eba3c --- /dev/null +++ b/structures_3d/GUOSQNAUYHMCRU-UHFFFAOYSA-N.xyz @@ -0,0 +1,39 @@ +37 + +C -0.587374 0.001179 1.230445 +C 0.810943 -0.283499 0.677041 +C 1.886884 0.432680 1.496257 +C 3.314040 0.092088 1.057484 +C 3.653908 0.589570 -0.349868 +C 5.121227 0.324667 -0.686774 +N 5.424262 0.794199 -2.033639 +C -1.666200 -0.710628 0.410411 +C -3.063320 -0.419720 0.963004 +C -4.175879 -1.210744 0.263976 +C -4.362226 -0.892765 -1.219482 +C -4.859168 0.507210 -1.462501 +O -5.412615 1.247205 -0.667988 +O -4.663485 0.896966 -2.737604 +H -0.772803 1.082200 1.221478 +H -0.642940 -0.328356 2.275085 +H 0.854877 0.042771 -0.367966 +H 0.997311 -1.364105 0.689485 +H 1.734114 1.517392 1.441000 +H 1.778720 0.152370 2.551476 +H 3.467191 -0.992516 1.114188 +H 4.008730 0.546684 1.774811 +H 3.017600 0.087457 -1.087919 +H 3.444973 1.664576 -0.417677 +H 5.333586 -0.748118 -0.626528 +H 5.773494 0.835195 0.030244 +H 6.416187 0.657622 -2.223704 +H 5.257864 1.798032 -2.092760 +H -1.597718 -0.379506 -0.631636 +H -1.482678 -1.791678 0.422770 +H -3.267327 0.655327 0.900968 +H -3.085414 -0.678493 2.029194 +H -5.117473 -1.024449 0.795615 +H -3.967135 -2.282640 0.368394 +H -5.107245 -1.577055 -1.641324 +H -3.424740 -1.042431 -1.763608 +H -5.040169 1.801313 -2.769066 diff --git a/structures_3d/GVEAYVLWDAFXET-XGHATYIMSA-N.pdb b/structures_3d/GVEAYVLWDAFXET-XGHATYIMSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..42fdfd39e1ec19e69f58d6c11a646b5b2db35853 --- /dev/null +++ b/structures_3d/GVEAYVLWDAFXET-XGHATYIMSA-N.pdb @@ -0,0 +1,141 @@ +HETATM 1 C1 UNL 1 -5.500 -4.429 -2.339 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.976 -3.695 -1.144 1.00 0.00 C +HETATM 3 O1 UNL 1 -5.025 -4.099 0.007 1.00 0.00 O +HETATM 4 O2 UNL 1 -4.447 -2.490 -1.514 1.00 0.00 O +HETATM 5 C3 UNL 1 -3.819 -1.738 -0.447 1.00 0.00 C +HETATM 6 C4 UNL 1 -2.383 -2.254 -0.315 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.736 -1.654 0.929 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.351 -2.268 1.200 1.00 0.00 C +HETATM 9 C7 UNL 1 0.780 -1.753 0.303 1.00 0.00 C +HETATM 10 C8 UNL 1 0.548 -0.323 -0.209 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.255 0.449 0.865 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.744 -0.086 0.935 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.608 0.553 -0.211 1.00 0.00 C +HETATM 14 C12 UNL 1 -3.807 -0.232 -0.817 1.00 0.00 C +HETATM 15 N1 UNL 1 -5.223 0.513 -0.608 1.00 0.00 N1+ +HETATM 16 C13 UNL 1 -5.523 0.765 0.875 1.00 0.00 C +HETATM 17 C14 UNL 1 -6.790 1.588 1.079 1.00 0.00 C +HETATM 18 C15 UNL 1 -6.723 2.912 0.332 1.00 0.00 C +HETATM 19 C16 UNL 1 -6.442 2.705 -1.148 1.00 0.00 C +HETATM 20 C17 UNL 1 -5.199 1.853 -1.391 1.00 0.00 C +HETATM 21 C18 UNL 1 -6.338 -0.368 -1.216 1.00 0.00 C +HETATM 22 C19 UNL 1 -2.330 0.354 2.303 1.00 0.00 C +HETATM 23 C20 UNL 1 -0.091 1.961 0.708 1.00 0.00 C +HETATM 24 C21 UNL 1 1.372 2.303 0.976 1.00 0.00 C +HETATM 25 C22 UNL 1 2.324 1.681 -0.070 1.00 0.00 C +HETATM 26 C23 UNL 1 1.772 0.430 -0.823 1.00 0.00 C +HETATM 27 C24 UNL 1 3.017 -0.431 -1.190 1.00 0.00 C +HETATM 28 C25 UNL 1 4.244 0.313 -0.632 1.00 0.00 C +HETATM 29 C26 UNL 1 3.664 1.156 0.540 1.00 0.00 C +HETATM 30 O3 UNL 1 3.343 0.361 1.697 1.00 0.00 O +HETATM 31 C27 UNL 1 4.104 0.605 2.804 1.00 0.00 C +HETATM 32 O4 UNL 1 5.150 1.235 2.794 1.00 0.00 O +HETATM 33 C28 UNL 1 3.514 -0.073 4.003 1.00 0.00 C +HETATM 34 N2 UNL 1 5.496 -0.587 -0.388 1.00 0.00 N1+ +HETATM 35 C29 UNL 1 5.944 -1.245 -1.724 1.00 0.00 C +HETATM 36 C30 UNL 1 6.513 -0.236 -2.712 1.00 0.00 C +HETATM 37 C31 UNL 1 7.555 0.690 -2.096 1.00 0.00 C +HETATM 38 C32 UNL 1 7.898 0.296 -0.668 1.00 0.00 C +HETATM 39 C33 UNL 1 6.654 0.279 0.211 1.00 0.00 C +HETATM 40 C34 UNL 1 5.252 -1.761 0.570 1.00 0.00 C +HETATM 41 C35 UNL 1 2.612 2.801 -1.113 1.00 0.00 C +HETATM 42 H1 UNL 1 -5.937 -5.378 -2.017 1.00 0.00 H +HETATM 43 H2 UNL 1 -4.681 -4.637 -3.033 1.00 0.00 H +HETATM 44 H3 UNL 1 -6.277 -3.835 -2.826 1.00 0.00 H +HETATM 45 H4 UNL 1 -4.364 -1.880 0.494 1.00 0.00 H +HETATM 46 H5 UNL 1 -2.385 -3.348 -0.236 1.00 0.00 H +HETATM 47 H6 UNL 1 -1.812 -2.031 -1.224 1.00 0.00 H +HETATM 48 H7 UNL 1 -2.359 -2.005 1.766 1.00 0.00 H +HETATM 49 H8 UNL 1 -0.394 -3.363 1.135 1.00 0.00 H +HETATM 50 H9 UNL 1 -0.084 -2.053 2.244 1.00 0.00 H +HETATM 51 H10 UNL 1 1.707 -1.812 0.885 1.00 0.00 H +HETATM 52 H11 UNL 1 0.892 -2.429 -0.554 1.00 0.00 H +HETATM 53 H12 UNL 1 -0.118 -0.451 -1.073 1.00 0.00 H +HETATM 54 H13 UNL 1 0.207 0.212 1.836 1.00 0.00 H +HETATM 55 H14 UNL 1 -2.887 1.566 0.090 1.00 0.00 H +HETATM 56 H15 UNL 1 -1.942 0.718 -1.068 1.00 0.00 H +HETATM 57 H16 UNL 1 -3.692 -0.180 -1.910 1.00 0.00 H +HETATM 58 H17 UNL 1 -5.599 -0.205 1.375 1.00 0.00 H +HETATM 59 H18 UNL 1 -4.680 1.321 1.288 1.00 0.00 H +HETATM 60 H19 UNL 1 -7.676 1.025 0.768 1.00 0.00 H +HETATM 61 H20 UNL 1 -6.917 1.787 2.150 1.00 0.00 H +HETATM 62 H21 UNL 1 -5.934 3.537 0.768 1.00 0.00 H +HETATM 63 H22 UNL 1 -7.665 3.458 0.458 1.00 0.00 H +HETATM 64 H23 UNL 1 -7.318 2.262 -1.636 1.00 0.00 H +HETATM 65 H24 UNL 1 -6.300 3.682 -1.625 1.00 0.00 H +HETATM 66 H25 UNL 1 -4.317 2.413 -1.073 1.00 0.00 H +HETATM 67 H26 UNL 1 -5.091 1.609 -2.454 1.00 0.00 H +HETATM 68 H27 UNL 1 -6.052 -0.621 -2.241 1.00 0.00 H +HETATM 69 H28 UNL 1 -7.281 0.178 -1.230 1.00 0.00 H +HETATM 70 H29 UNL 1 -6.461 -1.256 -0.592 1.00 0.00 H +HETATM 71 H30 UNL 1 -2.433 1.441 2.378 1.00 0.00 H +HETATM 72 H31 UNL 1 -3.319 -0.082 2.469 1.00 0.00 H +HETATM 73 H32 UNL 1 -1.692 0.025 3.132 1.00 0.00 H +HETATM 74 H33 UNL 1 -0.389 2.302 -0.290 1.00 0.00 H +HETATM 75 H34 UNL 1 -0.709 2.498 1.434 1.00 0.00 H +HETATM 76 H35 UNL 1 1.624 1.983 1.993 1.00 0.00 H +HETATM 77 H36 UNL 1 1.482 3.396 0.998 1.00 0.00 H +HETATM 78 H37 UNL 1 1.381 0.801 -1.784 1.00 0.00 H +HETATM 79 H38 UNL 1 3.094 -0.513 -2.281 1.00 0.00 H +HETATM 80 H39 UNL 1 2.946 -1.448 -0.816 1.00 0.00 H +HETATM 81 H40 UNL 1 4.587 1.022 -1.392 1.00 0.00 H +HETATM 82 H41 UNL 1 4.303 2.009 0.790 1.00 0.00 H +HETATM 83 H42 UNL 1 2.459 0.194 4.100 1.00 0.00 H +HETATM 84 H43 UNL 1 4.036 0.266 4.902 1.00 0.00 H +HETATM 85 H44 UNL 1 3.630 -1.155 3.909 1.00 0.00 H +HETATM 86 H45 UNL 1 6.704 -1.997 -1.479 1.00 0.00 H +HETATM 87 H46 UNL 1 5.085 -1.776 -2.147 1.00 0.00 H +HETATM 88 H47 UNL 1 5.712 0.359 -3.167 1.00 0.00 H +HETATM 89 H48 UNL 1 6.970 -0.788 -3.543 1.00 0.00 H +HETATM 90 H49 UNL 1 8.463 0.691 -2.712 1.00 0.00 H +HETATM 91 H50 UNL 1 7.175 1.719 -2.109 1.00 0.00 H +HETATM 92 H51 UNL 1 8.395 -0.682 -0.649 1.00 0.00 H +HETATM 93 H52 UNL 1 8.618 1.013 -0.257 1.00 0.00 H +HETATM 94 H53 UNL 1 6.288 1.302 0.320 1.00 0.00 H +HETATM 95 H54 UNL 1 6.895 -0.107 1.207 1.00 0.00 H +HETATM 96 H55 UNL 1 4.484 -2.417 0.157 1.00 0.00 H +HETATM 97 H56 UNL 1 4.965 -1.391 1.549 1.00 0.00 H +HETATM 98 H57 UNL 1 6.189 -2.320 0.669 1.00 0.00 H +HETATM 99 H58 UNL 1 1.676 3.226 -1.493 1.00 0.00 H +HETATM 100 H59 UNL 1 3.167 2.446 -1.986 1.00 0.00 H +HETATM 101 H60 UNL 1 3.189 3.616 -0.662 1.00 0.00 H +CONECT 1 2 42 43 44 +CONECT 2 3 3 4 +CONECT 4 5 +CONECT 5 6 14 45 +CONECT 6 7 46 47 +CONECT 7 8 12 48 +CONECT 8 9 49 50 +CONECT 9 10 51 52 +CONECT 10 11 26 53 +CONECT 11 12 23 54 +CONECT 12 13 22 +CONECT 13 14 55 56 +CONECT 14 15 57 +CONECT 15 16 20 21 +CONECT 16 17 58 59 +CONECT 17 18 60 61 +CONECT 18 19 62 63 +CONECT 19 20 64 65 +CONECT 20 66 67 +CONECT 21 68 69 70 +CONECT 22 71 72 73 +CONECT 23 24 74 75 +CONECT 24 25 76 77 +CONECT 25 26 29 41 +CONECT 26 27 78 +CONECT 27 28 79 80 +CONECT 28 29 34 81 +CONECT 29 30 82 +CONECT 30 31 +CONECT 31 32 32 33 +CONECT 33 83 84 85 +CONECT 34 35 39 40 +CONECT 35 36 86 87 +CONECT 36 37 88 89 +CONECT 37 38 90 91 +CONECT 38 39 92 93 +CONECT 39 94 95 +CONECT 40 96 97 98 +CONECT 41 99 100 101 +END diff --git a/structures_3d/GVEAYVLWDAFXET-XGHATYIMSA-N.sdf b/structures_3d/GVEAYVLWDAFXET-XGHATYIMSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f6894cf75e9e7ef8e89be16996f0503dae2ebdc5 --- /dev/null +++ b/structures_3d/GVEAYVLWDAFXET-XGHATYIMSA-N.sdf @@ -0,0 +1,213 @@ + + RDKit 3D + +101106 0 0 0 0 0 0 0 0999 V2000 + -5.4996 -4.4288 -2.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9762 -3.6950 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0254 -4.0989 0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4472 -2.4902 -1.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -1.7379 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3835 -2.2539 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7364 -1.6542 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3508 -2.2685 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7800 -1.7534 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5484 -0.3231 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2549 0.4492 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7435 -0.0859 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6081 0.5528 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8072 -0.2318 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2234 0.5133 -0.6082 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5228 0.7649 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7898 1.5880 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7230 2.9123 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4419 2.7048 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1992 1.8529 -1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3376 -0.3683 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3296 0.3540 2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0909 1.9609 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3721 2.3035 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3240 1.6812 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7718 0.4298 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0169 -0.4310 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2438 0.3135 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6642 1.1557 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3434 0.3614 1.6968 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1035 0.6047 2.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1499 1.2348 2.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5144 -0.0731 4.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4960 -0.5872 -0.3883 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9437 -1.2446 -1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5130 -0.2358 -2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5552 0.6899 -2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8978 0.2956 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6537 0.2790 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2521 -1.7608 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6124 2.8008 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9366 -5.3784 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6812 -4.6371 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2767 -3.8346 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3641 -1.8800 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3852 -3.3483 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8123 -2.0311 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3592 -2.0045 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3945 -3.3628 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0841 -2.0531 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7069 -1.8117 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8918 -2.4286 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1184 -0.4513 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2071 0.2119 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8873 1.5659 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9418 0.7183 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6920 -0.1799 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5991 -0.2051 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6804 1.3213 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6761 1.0252 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9175 1.7873 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9338 3.5371 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6649 3.4581 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3176 2.2624 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2999 3.6822 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3172 2.4134 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0913 1.6094 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0521 -0.6213 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2812 0.1785 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4614 -1.2556 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4326 1.4411 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3194 -0.0825 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6919 0.0247 3.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3894 2.3021 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7093 2.4979 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6235 1.9830 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4821 3.3956 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3814 0.8006 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0937 -0.5135 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9462 -1.4479 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5866 1.0222 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3032 2.0091 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4586 0.1941 4.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0362 0.2656 4.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6297 -1.1550 3.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7040 -1.9969 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0854 -1.7762 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7123 0.3593 -3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9696 -0.7878 -3.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4629 0.6906 -2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1749 1.7193 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3946 -0.6818 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6182 1.0129 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2881 1.3024 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8947 -0.1066 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4843 -2.4170 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9646 -1.3910 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1895 -2.3205 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6756 3.2261 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1670 2.4456 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1894 3.6164 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 15 21 1 0 + 12 22 1 0 + 11 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 2 0 + 31 33 1 0 + 28 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 34 40 1 0 + 25 41 1 0 + 14 5 1 0 + 12 7 1 0 + 26 10 1 0 + 20 15 1 0 + 29 25 1 0 + 39 34 1 0 + 1 42 1 0 + 1 43 1 0 + 1 44 1 0 + 5 45 1 0 + 6 46 1 0 + 6 47 1 0 + 7 48 1 0 + 8 49 1 0 + 8 50 1 0 + 9 51 1 0 + 9 52 1 0 + 10 53 1 0 + 11 54 1 0 + 13 55 1 0 + 13 56 1 0 + 14 57 1 0 + 16 58 1 0 + 16 59 1 0 + 17 60 1 0 + 17 61 1 0 + 18 62 1 0 + 18 63 1 0 + 19 64 1 0 + 19 65 1 0 + 20 66 1 0 + 20 67 1 0 + 21 68 1 0 + 21 69 1 0 + 21 70 1 0 + 22 71 1 0 + 22 72 1 0 + 22 73 1 0 + 23 74 1 0 + 23 75 1 0 + 24 76 1 0 + 24 77 1 0 + 26 78 1 0 + 27 79 1 0 + 27 80 1 0 + 28 81 1 0 + 29 82 1 0 + 33 83 1 0 + 33 84 1 0 + 33 85 1 0 + 35 86 1 0 + 35 87 1 0 + 36 88 1 0 + 36 89 1 0 + 37 90 1 0 + 37 91 1 0 + 38 92 1 0 + 38 93 1 0 + 39 94 1 0 + 39 95 1 0 + 40 96 1 0 + 40 97 1 0 + 40 98 1 0 + 41 99 1 0 + 41100 1 0 + 41101 1 0 +M CHG 2 15 1 34 1 +M END diff --git a/structures_3d/GVEAYVLWDAFXET-XGHATYIMSA-N.xyz b/structures_3d/GVEAYVLWDAFXET-XGHATYIMSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..52f8321ea8287e717dc14b305357675040378d88 --- /dev/null +++ b/structures_3d/GVEAYVLWDAFXET-XGHATYIMSA-N.xyz @@ -0,0 +1,103 @@ +101 + +C -5.499625 -4.428803 -2.338833 +C -4.976172 -3.694976 -1.143721 +O -5.025379 -4.098896 0.007372 +O -4.447184 -2.490226 -1.513665 +C -3.819376 -1.737850 -0.446791 +C -2.383463 -2.253926 -0.314890 +C -1.736381 -1.654176 0.928729 +C -0.350769 -2.268493 1.199984 +C 0.779954 -1.753354 0.303190 +C 0.548414 -0.323069 -0.208690 +C -0.254910 0.449162 0.864724 +C -1.743509 -0.085862 0.935062 +C -2.608144 0.552793 -0.211035 +C -3.807230 -0.231804 -0.817216 +N -5.223445 0.513329 -0.608199 +C -5.522803 0.764926 0.875066 +C -6.789755 1.588000 1.079107 +C -6.722952 2.912255 0.332045 +C -6.441874 2.704783 -1.147997 +C -5.199243 1.852918 -1.390790 +C -6.337585 -0.368253 -1.216485 +C -2.329560 0.353998 2.302836 +C -0.090929 1.960919 0.707557 +C 1.372109 2.303456 0.975502 +C 2.324008 1.681192 -0.069618 +C 1.771757 0.429803 -0.823280 +C 3.016882 -0.431029 -1.189901 +C 4.243786 0.313466 -0.631950 +C 3.664199 1.155703 0.539522 +O 3.343405 0.361390 1.696816 +C 4.103536 0.604653 2.804247 +O 5.149896 1.234755 2.794499 +C 3.514429 -0.073052 4.002634 +N 5.496015 -0.587225 -0.388291 +C 5.943739 -1.244630 -1.724288 +C 6.512994 -0.235809 -2.711692 +C 7.555229 0.689871 -2.096285 +C 7.897789 0.295602 -0.668429 +C 6.653665 0.279005 0.211375 +C 5.252127 -1.760800 0.570465 +C 2.612410 2.800774 -1.112592 +H -5.936603 -5.378400 -2.017200 +H -4.681242 -4.637064 -3.033001 +H -6.276682 -3.834638 -2.826453 +H -4.364070 -1.879991 0.493690 +H -2.385173 -3.348276 -0.236086 +H -1.812276 -2.031124 -1.224139 +H -2.359203 -2.004507 1.765522 +H -0.394461 -3.362822 1.135126 +H -0.084108 -2.053085 2.244240 +H 1.706946 -1.811684 0.885404 +H 0.891844 -2.428564 -0.554230 +H -0.118442 -0.451308 -1.073139 +H 0.207121 0.211907 1.836398 +H -2.887263 1.565868 0.090380 +H -1.941771 0.718251 -1.068406 +H -3.692008 -0.179938 -1.909956 +H -5.599132 -0.205138 1.374536 +H -4.680391 1.321345 1.287757 +H -7.676103 1.025151 0.767898 +H -6.917476 1.787311 2.149630 +H -5.933830 3.537101 0.768171 +H -7.664882 3.458061 0.457835 +H -7.317599 2.262426 -1.635593 +H -6.299924 3.682154 -1.625302 +H -4.317211 2.413431 -1.073421 +H -5.091300 1.609448 -2.453943 +H -6.052051 -0.621262 -2.241173 +H -7.281162 0.178492 -1.230486 +H -6.461384 -1.255582 -0.592136 +H -2.432596 1.441106 2.377683 +H -3.319361 -0.082496 2.469463 +H -1.691886 0.024666 3.131928 +H -0.389383 2.302089 -0.289825 +H -0.709316 2.497910 1.433721 +H 1.623520 1.982973 1.992946 +H 1.482118 3.395580 0.998166 +H 1.381408 0.800617 -1.784472 +H 3.093691 -0.513478 -2.280866 +H 2.946239 -1.447906 -0.815585 +H 4.586578 1.022235 -1.391963 +H 4.303250 2.009120 0.790221 +H 2.458620 0.194124 4.099842 +H 4.036187 0.265554 4.901695 +H 3.629700 -1.155043 3.908545 +H 6.704048 -1.996921 -1.478815 +H 5.085388 -1.776169 -2.146801 +H 5.712345 0.359282 -3.166955 +H 6.969576 -0.787845 -3.542838 +H 8.462880 0.690616 -2.711554 +H 7.174940 1.719308 -2.108624 +H 8.394555 -0.681803 -0.649241 +H 8.618202 1.012910 -0.256863 +H 6.288057 1.302351 0.320115 +H 6.894721 -0.106595 1.207151 +H 4.484251 -2.416967 0.157301 +H 4.964632 -1.390963 1.549232 +H 6.189477 -2.320461 0.668704 +H 1.675585 3.226068 -1.492882 +H 3.166980 2.445644 -1.986260 +H 3.189379 3.616411 -0.661558 diff --git a/structures_3d/GVGLGOZIDCSQPN-PVHGPHFFSA-N.pdb b/structures_3d/GVGLGOZIDCSQPN-PVHGPHFFSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9cee8cf67ce2edd6b561b76b461d6fd3277ce765 --- /dev/null +++ b/structures_3d/GVGLGOZIDCSQPN-PVHGPHFFSA-N.pdb @@ -0,0 +1,76 @@ +HETATM 1 C1 UNL 1 0.512 5.572 0.078 1.00 0.00 C +HETATM 2 C2 UNL 1 0.468 4.214 -0.552 1.00 0.00 C +HETATM 3 O1 UNL 1 1.323 3.785 -1.312 1.00 0.00 O +HETATM 4 O2 UNL 1 -0.640 3.547 -0.134 1.00 0.00 O +HETATM 5 C3 UNL 1 -0.781 2.191 -0.608 1.00 0.00 C +HETATM 6 C4 UNL 1 -2.275 1.936 -0.747 1.00 0.00 C +HETATM 7 C5 UNL 1 -2.774 0.685 -0.758 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.796 -0.456 -0.694 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.283 -1.924 -0.488 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.056 -2.916 -0.683 1.00 0.00 C +HETATM 11 C9 UNL 1 0.311 -2.318 -0.396 1.00 0.00 C +HETATM 12 C10 UNL 1 0.381 -1.010 0.068 1.00 0.00 C +HETATM 13 C11 UNL 1 -0.783 -0.173 0.422 1.00 0.00 C +HETATM 14 C12 UNL 1 -0.132 1.228 0.421 1.00 0.00 C +HETATM 15 O3 UNL 1 1.314 1.080 0.221 1.00 0.00 O +HETATM 16 C13 UNL 1 1.531 -0.260 0.034 1.00 0.00 C +HETATM 17 C14 UNL 1 2.726 -0.869 -0.287 1.00 0.00 C +HETATM 18 C15 UNL 1 2.727 -2.221 -0.656 1.00 0.00 C +HETATM 19 C16 UNL 1 1.516 -2.941 -0.727 1.00 0.00 C +HETATM 20 O4 UNL 1 3.908 -0.142 -0.368 1.00 0.00 O +HETATM 21 C17 UNL 1 4.378 0.259 0.876 1.00 0.00 C +HETATM 22 O5 UNL 1 3.971 -0.098 1.975 1.00 0.00 O +HETATM 23 C18 UNL 1 5.542 1.183 0.673 1.00 0.00 C +HETATM 24 C19 UNL 1 -1.350 -0.478 1.828 1.00 0.00 C +HETATM 25 C20 UNL 1 -2.057 -1.828 1.940 1.00 0.00 C +HETATM 26 N1 UNL 1 -2.973 -2.034 0.817 1.00 0.00 N +HETATM 27 C21 UNL 1 -3.713 -3.285 0.963 1.00 0.00 C +HETATM 28 H1 UNL 1 1.207 6.207 -0.479 1.00 0.00 H +HETATM 29 H2 UNL 1 -0.477 6.040 0.035 1.00 0.00 H +HETATM 30 H3 UNL 1 0.849 5.486 1.115 1.00 0.00 H +HETATM 31 H4 UNL 1 -0.322 2.089 -1.599 1.00 0.00 H +HETATM 32 H5 UNL 1 -2.938 2.789 -0.857 1.00 0.00 H +HETATM 33 H6 UNL 1 -3.835 0.488 -0.875 1.00 0.00 H +HETATM 34 H7 UNL 1 -1.310 -0.445 -1.685 1.00 0.00 H +HETATM 35 H8 UNL 1 -3.019 -2.146 -1.273 1.00 0.00 H +HETATM 36 H9 UNL 1 -1.058 -3.209 -1.741 1.00 0.00 H +HETATM 37 H10 UNL 1 -1.180 -3.837 -0.105 1.00 0.00 H +HETATM 38 H11 UNL 1 -0.219 1.691 1.414 1.00 0.00 H +HETATM 39 H12 UNL 1 3.658 -2.703 -0.939 1.00 0.00 H +HETATM 40 H13 UNL 1 1.526 -3.966 -1.091 1.00 0.00 H +HETATM 41 H14 UNL 1 5.832 1.616 1.634 1.00 0.00 H +HETATM 42 H15 UNL 1 5.258 1.999 0.004 1.00 0.00 H +HETATM 43 H16 UNL 1 6.388 0.626 0.265 1.00 0.00 H +HETATM 44 H17 UNL 1 -0.553 -0.438 2.583 1.00 0.00 H +HETATM 45 H18 UNL 1 -2.071 0.306 2.097 1.00 0.00 H +HETATM 46 H19 UNL 1 -1.319 -2.636 2.015 1.00 0.00 H +HETATM 47 H20 UNL 1 -2.617 -1.837 2.882 1.00 0.00 H +HETATM 48 H21 UNL 1 -3.064 -4.165 1.008 1.00 0.00 H +HETATM 49 H22 UNL 1 -4.314 -3.264 1.879 1.00 0.00 H +HETATM 50 H23 UNL 1 -4.417 -3.417 0.134 1.00 0.00 H +CONECT 1 2 28 29 30 +CONECT 2 3 3 4 +CONECT 4 5 +CONECT 5 6 14 31 +CONECT 6 7 7 32 +CONECT 7 8 33 +CONECT 8 9 13 34 +CONECT 9 10 26 35 +CONECT 10 11 36 37 +CONECT 11 12 12 19 +CONECT 12 13 16 +CONECT 13 14 24 +CONECT 14 15 38 +CONECT 15 16 +CONECT 16 17 17 +CONECT 17 18 20 +CONECT 18 19 19 39 +CONECT 19 40 +CONECT 20 21 +CONECT 21 22 22 23 +CONECT 23 41 42 43 +CONECT 24 25 44 45 +CONECT 25 26 46 47 +CONECT 26 27 +CONECT 27 48 49 50 +END diff --git a/structures_3d/GVGLGOZIDCSQPN-PVHGPHFFSA-N.sdf b/structures_3d/GVGLGOZIDCSQPN-PVHGPHFFSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f436aae03bbe8eca7897ce095c86244e115ef830 --- /dev/null +++ b/structures_3d/GVGLGOZIDCSQPN-PVHGPHFFSA-N.sdf @@ -0,0 +1,109 @@ + + RDKit 3D + + 50 54 0 0 0 0 0 0 0 0999 V2000 + 0.5116 5.5725 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4678 4.2138 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3233 3.7851 -1.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6403 3.5467 -0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7813 2.1912 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2754 1.9356 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7739 0.6846 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7964 -0.4558 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2830 -1.9244 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0557 -2.9159 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3106 -2.3180 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3814 -1.0103 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7828 -0.1731 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1320 1.2281 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3138 1.0799 0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5309 -0.2599 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7256 -0.8688 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7267 -2.2208 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5162 -2.9410 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9079 -0.1424 -0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3783 0.2589 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9707 -0.0976 1.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5423 1.1831 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3497 -0.4781 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0566 -1.8280 1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9733 -2.0345 0.8167 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7131 -3.2851 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2075 6.2069 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4766 6.0404 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8488 5.4863 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3219 2.0887 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9378 2.7891 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8346 0.4876 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3101 -0.4450 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0193 -2.1456 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0578 -3.2095 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1802 -3.8369 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2186 1.6909 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6582 -2.7033 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5262 -3.9658 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8319 1.6163 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2577 1.9994 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3884 0.6265 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5532 -0.4384 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0710 0.3057 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3188 -2.6358 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6174 -1.8373 2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0637 -4.1647 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3139 -3.2640 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4171 -3.4175 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 17 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 13 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 14 5 1 0 + 13 8 1 0 + 26 9 1 0 + 19 11 1 0 + 16 12 1 0 + 1 28 1 0 + 1 29 1 0 + 1 30 1 0 + 5 31 1 0 + 6 32 1 0 + 7 33 1 0 + 8 34 1 0 + 9 35 1 0 + 10 36 1 0 + 10 37 1 0 + 14 38 1 0 + 18 39 1 0 + 19 40 1 0 + 23 41 1 0 + 23 42 1 0 + 23 43 1 0 + 24 44 1 0 + 24 45 1 0 + 25 46 1 0 + 25 47 1 0 + 27 48 1 0 + 27 49 1 0 + 27 50 1 0 +M END diff --git a/structures_3d/GVGLGOZIDCSQPN-PVHGPHFFSA-N.xyz b/structures_3d/GVGLGOZIDCSQPN-PVHGPHFFSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7af9fd23484020dff70c9db33546ce888289b6d4 --- /dev/null +++ b/structures_3d/GVGLGOZIDCSQPN-PVHGPHFFSA-N.xyz @@ -0,0 +1,52 @@ +50 + +C 0.511624 5.572496 0.078412 +C 0.467759 4.213780 -0.552406 +O 1.323287 3.785129 -1.311633 +O -0.640300 3.546742 -0.134484 +C -0.781345 2.191249 -0.608256 +C -2.275387 1.935583 -0.746692 +C -2.773878 0.684551 -0.758346 +C -1.796439 -0.455801 -0.694010 +C -2.283045 -1.924399 -0.488472 +C -1.055699 -2.915947 -0.682915 +C 0.310633 -2.318005 -0.396097 +C 0.381436 -1.010252 0.067921 +C -0.782843 -0.173114 0.422300 +C -0.131964 1.228113 0.420918 +O 1.313827 1.079921 0.221045 +C 1.530865 -0.259872 0.033594 +C 2.725631 -0.868793 -0.287016 +C 2.726734 -2.220803 -0.655816 +C 1.516191 -2.941001 -0.727274 +O 3.907920 -0.142387 -0.367608 +C 4.378277 0.258941 0.876220 +O 3.970666 -0.097632 1.974903 +C 5.542274 1.183076 0.672689 +C -1.349703 -0.478072 1.827917 +C -2.056609 -1.827954 1.939559 +N -2.973348 -2.034474 0.816719 +C -3.713123 -3.285064 0.963298 +H 1.207488 6.206892 -0.479422 +H -0.476555 6.040387 0.035005 +H 0.848762 5.486278 1.114576 +H -0.321949 2.088748 -1.599190 +H -2.937837 2.789115 -0.857124 +H -3.834584 0.487575 -0.874836 +H -1.310088 -0.445043 -1.685150 +H -3.019317 -2.145599 -1.272965 +H -1.057794 -3.209470 -1.741357 +H -1.180184 -3.836910 -0.105320 +H -0.218621 1.690910 1.414320 +H 3.658184 -2.703328 -0.938976 +H 1.526250 -3.965770 -1.090947 +H 5.831905 1.616296 1.634443 +H 5.257650 1.999399 0.003571 +H 6.388449 0.626496 0.264597 +H -0.553219 -0.438392 2.583098 +H -2.071043 0.305695 2.097374 +H -1.318833 -2.635767 2.014537 +H -2.617417 -1.837270 2.882499 +H -3.063686 -4.164730 1.007939 +H -4.313889 -3.264042 1.879456 +H -4.417118 -3.417479 0.134401 diff --git a/structures_3d/GVQPZRBMHPIKFS-UHFFFAOYSA-N.pdb b/structures_3d/GVQPZRBMHPIKFS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fdeb02a416cc3621321bb93b4c9d1415cea37462 --- /dev/null +++ b/structures_3d/GVQPZRBMHPIKFS-UHFFFAOYSA-N.pdb @@ -0,0 +1,81 @@ +HETATM 1 N1 UNL 1 -8.063 -3.022 0.185 1.00 0.00 N +HETATM 2 C1 UNL 1 -7.278 -1.945 -0.230 1.00 0.00 C +HETATM 3 C2 UNL 1 -6.101 -2.164 -0.944 1.00 0.00 C +HETATM 4 C3 UNL 1 -5.241 -1.103 -1.241 1.00 0.00 C +HETATM 5 C4 UNL 1 -5.518 0.186 -0.782 1.00 0.00 C +HETATM 6 C5 UNL 1 -6.676 0.408 -0.040 1.00 0.00 C +HETATM 7 C6 UNL 1 -7.534 -0.660 0.253 1.00 0.00 C +HETATM 8 O1 UNL 1 -4.571 1.114 -1.105 1.00 0.00 O +HETATM 9 C7 UNL 1 -4.598 2.384 -0.454 1.00 0.00 C +HETATM 10 C8 UNL 1 -4.039 2.303 0.967 1.00 0.00 C +HETATM 11 N2 UNL 1 -2.634 1.814 0.934 1.00 0.00 N1+ +HETATM 12 C9 UNL 1 -1.617 2.692 0.777 1.00 0.00 C +HETATM 13 C10 UNL 1 -0.298 2.253 0.744 1.00 0.00 C +HETATM 14 C11 UNL 1 -0.017 0.893 0.864 1.00 0.00 C +HETATM 15 C12 UNL 1 -1.079 0.009 1.042 1.00 0.00 C +HETATM 16 C13 UNL 1 -2.383 0.490 1.069 1.00 0.00 C +HETATM 17 C14 UNL 1 1.355 0.371 0.867 1.00 0.00 C +HETATM 18 C15 UNL 1 2.337 0.840 0.079 1.00 0.00 C +HETATM 19 C16 UNL 1 3.708 0.311 0.099 1.00 0.00 C +HETATM 20 C17 UNL 1 3.986 -1.052 0.181 1.00 0.00 C +HETATM 21 C18 UNL 1 5.312 -1.515 0.174 1.00 0.00 C +HETATM 22 C19 UNL 1 6.413 -0.648 0.067 1.00 0.00 C +HETATM 23 C20 UNL 1 6.102 0.720 -0.019 1.00 0.00 C +HETATM 24 C21 UNL 1 4.780 1.194 -0.014 1.00 0.00 C +HETATM 25 N3 UNL 1 7.731 -1.112 0.085 1.00 0.00 N +HETATM 26 C22 UNL 1 7.991 -2.536 -0.125 1.00 0.00 C +HETATM 27 C23 UNL 1 8.814 -0.211 -0.307 1.00 0.00 C +HETATM 28 H1 UNL 1 -8.013 -3.835 -0.424 1.00 0.00 H +HETATM 29 H2 UNL 1 -9.025 -2.782 0.406 1.00 0.00 H +HETATM 30 H3 UNL 1 -5.846 -3.165 -1.283 1.00 0.00 H +HETATM 31 H4 UNL 1 -4.346 -1.296 -1.827 1.00 0.00 H +HETATM 32 H5 UNL 1 -6.961 1.386 0.329 1.00 0.00 H +HETATM 33 H6 UNL 1 -8.420 -0.478 0.858 1.00 0.00 H +HETATM 34 H7 UNL 1 -5.597 2.832 -0.476 1.00 0.00 H +HETATM 35 H8 UNL 1 -3.961 3.047 -1.051 1.00 0.00 H +HETATM 36 H9 UNL 1 -4.606 1.617 1.604 1.00 0.00 H +HETATM 37 H10 UNL 1 -4.036 3.287 1.448 1.00 0.00 H +HETATM 38 H11 UNL 1 -1.868 3.744 0.683 1.00 0.00 H +HETATM 39 H12 UNL 1 0.503 2.982 0.634 1.00 0.00 H +HETATM 40 H13 UNL 1 -0.902 -1.060 1.151 1.00 0.00 H +HETATM 41 H14 UNL 1 -3.231 -0.177 1.195 1.00 0.00 H +HETATM 42 H15 UNL 1 1.551 -0.447 1.558 1.00 0.00 H +HETATM 43 H16 UNL 1 2.171 1.655 -0.620 1.00 0.00 H +HETATM 44 H17 UNL 1 3.185 -1.784 0.245 1.00 0.00 H +HETATM 45 H18 UNL 1 5.455 -2.588 0.257 1.00 0.00 H +HETATM 46 H19 UNL 1 6.887 1.467 -0.089 1.00 0.00 H +HETATM 47 H20 UNL 1 4.613 2.266 -0.087 1.00 0.00 H +HETATM 48 H21 UNL 1 9.064 -2.755 -0.091 1.00 0.00 H +HETATM 49 H22 UNL 1 7.536 -3.142 0.665 1.00 0.00 H +HETATM 50 H23 UNL 1 7.618 -2.864 -1.102 1.00 0.00 H +HETATM 51 H24 UNL 1 8.873 0.653 0.364 1.00 0.00 H +HETATM 52 H25 UNL 1 8.685 0.133 -1.339 1.00 0.00 H +HETATM 53 H26 UNL 1 9.789 -0.707 -0.243 1.00 0.00 H +CONECT 1 2 28 29 +CONECT 2 3 7 7 +CONECT 3 4 4 30 +CONECT 4 5 31 +CONECT 5 6 6 8 +CONECT 6 7 32 +CONECT 7 33 +CONECT 8 9 +CONECT 9 10 34 35 +CONECT 10 11 36 37 +CONECT 11 12 12 16 +CONECT 12 13 38 +CONECT 13 14 14 39 +CONECT 14 15 17 +CONECT 15 16 16 40 +CONECT 16 41 +CONECT 17 18 18 42 +CONECT 18 19 43 +CONECT 19 20 24 24 +CONECT 20 21 21 44 +CONECT 21 22 45 +CONECT 22 23 23 25 +CONECT 23 24 46 +CONECT 24 47 +CONECT 25 26 27 +CONECT 26 48 49 50 +CONECT 27 51 52 53 +END diff --git a/structures_3d/GVQPZRBMHPIKFS-UHFFFAOYSA-N.sdf b/structures_3d/GVQPZRBMHPIKFS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..96f36b527ddca962ba0dc1722f6c888db5ab22e8 --- /dev/null +++ b/structures_3d/GVQPZRBMHPIKFS-UHFFFAOYSA-N.sdf @@ -0,0 +1,114 @@ + + RDKit 3D + + 53 55 0 0 0 0 0 0 0 0999 V2000 + -8.0630 -3.0225 0.1847 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2781 -1.9448 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1010 -2.1640 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2415 -1.1030 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5184 0.1859 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6759 0.4076 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5343 -0.6600 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5706 1.1145 -1.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5980 2.3844 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0385 2.3029 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6336 1.8135 0.9338 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6172 2.6916 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2983 2.2530 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0168 0.8931 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0787 0.0089 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3826 0.4901 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3546 0.3714 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3368 0.8398 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7075 0.3110 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9858 -1.0524 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3119 -1.5146 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4127 -0.6475 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1018 0.7202 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7799 1.1939 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7312 -1.1123 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9910 -2.5362 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8140 -0.2106 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0127 -3.8354 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0252 -2.7825 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8458 -3.1651 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3459 -1.2959 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9607 1.3859 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4197 -0.4780 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5973 2.8317 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9610 3.0465 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6062 1.6170 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0365 3.2871 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8677 3.7443 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5026 2.9816 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9019 -1.0599 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2309 -0.1774 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5513 -0.4470 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1706 1.6554 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1852 -1.7842 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4551 -2.5879 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8874 1.4667 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6132 2.2658 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0641 -2.7554 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5360 -3.1424 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6182 -2.8639 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8728 0.6528 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6853 0.1329 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7890 -0.7068 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 14 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 22 25 1 0 + 25 26 1 0 + 25 27 1 0 + 7 2 2 0 + 16 11 1 0 + 24 19 2 0 + 1 28 1 0 + 1 29 1 0 + 3 30 1 0 + 4 31 1 0 + 6 32 1 0 + 7 33 1 0 + 9 34 1 0 + 9 35 1 0 + 10 36 1 0 + 10 37 1 0 + 12 38 1 0 + 13 39 1 0 + 15 40 1 0 + 16 41 1 0 + 17 42 1 0 + 18 43 1 0 + 20 44 1 0 + 21 45 1 0 + 23 46 1 0 + 24 47 1 0 + 26 48 1 0 + 26 49 1 0 + 26 50 1 0 + 27 51 1 0 + 27 52 1 0 + 27 53 1 0 +M CHG 1 11 1 +M END diff --git a/structures_3d/GVQPZRBMHPIKFS-UHFFFAOYSA-N.xyz b/structures_3d/GVQPZRBMHPIKFS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..83d2d02a7274540ee0d271a63027d70f1aafd862 --- /dev/null +++ b/structures_3d/GVQPZRBMHPIKFS-UHFFFAOYSA-N.xyz @@ -0,0 +1,55 @@ +53 + +N -8.062978 -3.022500 0.184679 +C -7.278106 -1.944787 -0.229762 +C -6.100964 -2.163952 -0.943695 +C -5.241492 -1.103042 -1.240789 +C -5.518360 0.185862 -0.781939 +C -6.675914 0.407646 -0.040013 +C -7.534348 -0.660012 0.252517 +O -4.570586 1.114486 -1.104776 +C -4.598007 2.384406 -0.453500 +C -4.038543 2.302874 0.966873 +N -2.633597 1.813510 0.933803 +C -1.617184 2.691606 0.777480 +C -0.298317 2.253027 0.743672 +C -0.016829 0.893053 0.863623 +C -1.078701 0.008874 1.042426 +C -2.382551 0.490139 1.068952 +C 1.354561 0.371418 0.866581 +C 2.336767 0.839804 0.079373 +C 3.707503 0.311042 0.099191 +C 3.985829 -1.052373 0.181322 +C 5.311948 -1.514624 0.174445 +C 6.412737 -0.647544 0.066669 +C 6.101824 0.720240 -0.018683 +C 4.779940 1.193868 -0.014269 +N 7.731231 -1.112340 0.084676 +C 7.990950 -2.536154 -0.125139 +C 8.813989 -0.210618 -0.306917 +H -8.012721 -3.835382 -0.423730 +H -9.025205 -2.782495 0.406470 +H -5.845829 -3.165067 -1.283376 +H -4.345880 -1.295889 -1.827140 +H -6.960747 1.385937 0.329321 +H -8.419741 -0.477971 0.858332 +H -5.597279 2.831741 -0.475742 +H -3.961030 3.046532 -1.051338 +H -4.606230 1.617040 1.603814 +H -4.036490 3.287101 1.447566 +H -1.867661 3.744314 0.682962 +H 0.502563 2.981582 0.634265 +H -0.901882 -1.059890 1.150643 +H -3.230909 -0.177405 1.194716 +H 1.551293 -0.447027 1.557760 +H 2.170641 1.655413 -0.619652 +H 3.185185 -1.784231 0.245100 +H 5.455110 -2.587922 0.256768 +H 6.887422 1.466664 -0.089208 +H 4.613167 2.265806 -0.086939 +H 9.064107 -2.755367 -0.090741 +H 7.536014 -3.142426 0.665466 +H 7.618179 -2.863885 -1.101847 +H 8.872830 0.652781 0.364418 +H 8.685305 0.132906 -1.339251 +H 9.788985 -0.706770 -0.242796 diff --git a/structures_3d/GWQYPLXGJIXMMV-UHFFFAOYSA-M.pdb b/structures_3d/GWQYPLXGJIXMMV-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..016228c358ed919fa432bd4ecef7169c1f0db275 --- /dev/null +++ b/structures_3d/GWQYPLXGJIXMMV-UHFFFAOYSA-M.pdb @@ -0,0 +1,29 @@ +HETATM 1 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 2 C1 UNL 1 1.946 0.113 0.604 1.00 0.00 C +HETATM 3 C2 UNL 1 2.645 -0.407 -0.637 1.00 0.00 C +HETATM 4 N1 UNL 1 0.518 0.323 0.357 1.00 0.00 N +HETATM 5 C3 UNL 1 -0.427 -0.619 0.503 1.00 0.00 C +HETATM 6 N2 UNL 1 -1.607 -0.064 0.190 1.00 0.00 N1+ +HETATM 7 C4 UNL 1 -1.413 1.262 -0.163 1.00 0.00 C +HETATM 8 C5 UNL 1 -0.073 1.506 -0.057 1.00 0.00 C +HETATM 9 C6 UNL 1 -2.888 -0.757 0.219 1.00 0.00 C +HETATM 10 H1 UNL 1 2.049 -0.601 1.429 1.00 0.00 H +HETATM 11 H2 UNL 1 2.390 1.061 0.926 1.00 0.00 H +HETATM 12 H3 UNL 1 3.709 -0.565 -0.440 1.00 0.00 H +HETATM 13 H4 UNL 1 2.208 -1.357 -0.960 1.00 0.00 H +HETATM 14 H5 UNL 1 2.548 0.303 -1.464 1.00 0.00 H +HETATM 15 H6 UNL 1 -0.263 -1.645 0.816 1.00 0.00 H +HETATM 16 H7 UNL 1 -2.262 1.861 -0.445 1.00 0.00 H +HETATM 17 H8 UNL 1 0.542 2.373 -0.225 1.00 0.00 H +HETATM 18 H9 UNL 1 -3.562 -0.235 0.903 1.00 0.00 H +HETATM 19 H10 UNL 1 -3.312 -0.765 -0.789 1.00 0.00 H +HETATM 20 H11 UNL 1 -2.748 -1.785 0.562 1.00 0.00 H +CONECT 2 3 4 10 11 +CONECT 3 12 13 14 +CONECT 4 5 8 +CONECT 5 6 6 15 +CONECT 6 7 9 +CONECT 7 8 8 16 +CONECT 8 17 +CONECT 9 18 19 20 +END diff --git a/structures_3d/GWQYPLXGJIXMMV-UHFFFAOYSA-M.sdf b/structures_3d/GWQYPLXGJIXMMV-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cc6fabeb88c7a467609df0973578d892eec4207f --- /dev/null +++ b/structures_3d/GWQYPLXGJIXMMV-UHFFFAOYSA-M.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 19 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9458 0.1127 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6448 -0.4071 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5176 0.3230 0.3573 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4267 -0.6194 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6066 -0.0639 0.1902 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4133 1.2616 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0735 1.5064 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8880 -0.7570 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0495 -0.6011 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3900 1.0607 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7092 -0.5655 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2076 -1.3571 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5477 0.3026 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2632 -1.6445 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2620 1.8606 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5423 2.3734 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5619 -0.2350 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3117 -0.7651 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7475 -1.7853 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 6 9 1 0 + 8 4 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 3 13 1 0 + 3 14 1 0 + 5 15 1 0 + 7 16 1 0 + 8 17 1 0 + 9 18 1 0 + 9 19 1 0 + 9 20 1 0 +M CHG 2 1 -1 6 1 +M END diff --git a/structures_3d/GWQYPLXGJIXMMV-UHFFFAOYSA-M.xyz b/structures_3d/GWQYPLXGJIXMMV-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..accd3f31a16a52e38d0c615b45cbbe3fc8a32f12 --- /dev/null +++ b/structures_3d/GWQYPLXGJIXMMV-UHFFFAOYSA-M.xyz @@ -0,0 +1,22 @@ +20 + +Br 0.000000 0.000000 0.000000 +C 1.945766 0.112652 0.604169 +C 2.644791 -0.407133 -0.636565 +N 0.517577 0.323047 0.357291 +C -0.426717 -0.619416 0.502857 +N -1.606620 -0.063915 0.190190 +C -1.413294 1.261636 -0.162878 +C -0.073458 1.506435 -0.057134 +C -2.887979 -0.757016 0.218835 +H 2.049474 -0.601069 1.428764 +H 2.389964 1.060701 0.926449 +H 3.709191 -0.565466 -0.439767 +H 2.207581 -1.357121 -0.960194 +H 2.547731 0.302582 -1.464324 +H -0.263153 -1.644512 0.815645 +H -2.262049 1.860595 -0.445419 +H 0.542326 2.373375 -0.224975 +H -3.561920 -0.234976 0.903299 +H -3.311691 -0.765085 -0.788909 +H -2.747519 -1.785312 0.562275 diff --git a/structures_3d/GXAHVKOYBPXTKV-UHFFFAOYSA-N.pdb b/structures_3d/GXAHVKOYBPXTKV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..be4adcda31bf8ad418b172812cdebf0a902d87d5 --- /dev/null +++ b/structures_3d/GXAHVKOYBPXTKV-UHFFFAOYSA-N.pdb @@ -0,0 +1,53 @@ +HETATM 1 C1 UNL 1 -1.741 -0.950 1.225 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.215 -0.789 1.279 1.00 0.00 C +HETATM 3 C3 UNL 1 0.151 0.717 1.329 1.00 0.00 C +HETATM 4 C4 UNL 1 1.678 0.879 1.359 1.00 0.00 C +HETATM 5 C5 UNL 1 2.303 0.252 0.105 1.00 0.00 C +HETATM 6 C6 UNL 1 1.948 -1.241 0.057 1.00 0.00 C +HETATM 7 C7 UNL 1 0.423 -1.421 0.015 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.153 -0.720 -1.244 1.00 0.00 C +HETATM 9 C9 UNL 1 -1.679 -0.883 -1.276 1.00 0.00 C +HETATM 10 C10 UNL 1 -2.305 -0.255 -0.022 1.00 0.00 C +HETATM 11 C11 UNL 1 -1.950 1.239 0.030 1.00 0.00 C +HETATM 12 C12 UNL 1 -0.425 1.418 0.071 1.00 0.00 C +HETATM 13 C13 UNL 1 0.213 0.787 -1.193 1.00 0.00 C +HETATM 14 C14 UNL 1 1.739 0.950 -1.142 1.00 0.00 C +HETATM 15 O1 UNL 1 -3.715 -0.420 -0.047 1.00 0.00 O +HETATM 16 O2 UNL 1 3.712 0.417 0.157 1.00 0.00 O +HETATM 17 H1 UNL 1 -2.201 -0.533 2.131 1.00 0.00 H +HETATM 18 H2 UNL 1 -2.013 -2.014 1.220 1.00 0.00 H +HETATM 19 H3 UNL 1 0.167 -1.292 2.176 1.00 0.00 H +HETATM 20 H4 UNL 1 -0.275 1.171 2.232 1.00 0.00 H +HETATM 21 H5 UNL 1 1.948 1.941 1.425 1.00 0.00 H +HETATM 22 H6 UNL 1 2.094 0.413 2.262 1.00 0.00 H +HETATM 23 H7 UNL 1 2.370 -1.757 0.929 1.00 0.00 H +HETATM 24 H8 UNL 1 2.411 -1.713 -0.819 1.00 0.00 H +HETATM 25 H9 UNL 1 0.190 -2.492 -0.020 1.00 0.00 H +HETATM 26 H10 UNL 1 0.275 -1.173 -2.147 1.00 0.00 H +HETATM 27 H11 UNL 1 -2.093 -0.418 -2.179 1.00 0.00 H +HETATM 28 H12 UNL 1 -1.949 -1.945 -1.340 1.00 0.00 H +HETATM 29 H13 UNL 1 -2.371 1.758 -0.841 1.00 0.00 H +HETATM 30 H14 UNL 1 -2.415 1.707 0.907 1.00 0.00 H +HETATM 31 H15 UNL 1 -0.192 2.490 0.107 1.00 0.00 H +HETATM 32 H16 UNL 1 -0.171 1.289 -2.090 1.00 0.00 H +HETATM 33 H17 UNL 1 2.010 2.013 -1.135 1.00 0.00 H +HETATM 34 H18 UNL 1 2.197 0.533 -2.048 1.00 0.00 H +HETATM 35 H19 UNL 1 -4.057 0.035 -0.836 1.00 0.00 H +HETATM 36 H20 UNL 1 4.093 0.005 -0.637 1.00 0.00 H +CONECT 1 2 10 17 18 +CONECT 2 3 7 19 +CONECT 3 4 12 20 +CONECT 4 5 21 22 +CONECT 5 6 14 16 +CONECT 6 7 23 24 +CONECT 7 8 25 +CONECT 8 9 13 26 +CONECT 9 10 27 28 +CONECT 10 11 15 +CONECT 11 12 29 30 +CONECT 12 13 31 +CONECT 13 14 32 +CONECT 14 33 34 +CONECT 15 35 +CONECT 16 36 +END diff --git a/structures_3d/GXAHVKOYBPXTKV-UHFFFAOYSA-N.sdf b/structures_3d/GXAHVKOYBPXTKV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c1a554f1bae70f7934dfac7a07af545293765649 --- /dev/null +++ b/structures_3d/GXAHVKOYBPXTKV-UHFFFAOYSA-N.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 36 40 0 0 0 0 0 0 0 0999 V2000 + -1.7413 -0.9502 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2153 -0.7887 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1514 0.7173 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6780 0.8794 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3026 0.2524 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9477 -1.2410 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4232 -1.4205 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1528 -0.7200 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6794 -0.8834 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3046 -0.2547 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9498 1.2386 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4253 1.4182 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2125 0.7867 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7386 0.9496 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7145 -0.4198 -0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7119 0.4168 0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2012 -0.5330 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0127 -2.0139 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1668 -1.2917 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2748 1.1710 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9479 1.9415 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0936 0.4127 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3697 -1.7573 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4113 -1.7128 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1900 -2.4921 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2747 -1.1735 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0933 -0.4175 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9494 -1.9454 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3707 1.7582 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4147 1.7070 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1921 2.4897 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1709 1.2895 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0100 2.0132 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1968 0.5333 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0565 0.0353 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0926 0.0050 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 10 15 1 0 + 5 16 1 0 + 10 1 1 0 + 7 2 1 0 + 12 3 1 0 + 14 5 1 0 + 13 8 1 0 + 1 17 1 0 + 1 18 1 0 + 2 19 1 0 + 3 20 1 0 + 4 21 1 0 + 4 22 1 0 + 6 23 1 0 + 6 24 1 0 + 7 25 1 0 + 8 26 1 0 + 9 27 1 0 + 9 28 1 0 + 11 29 1 0 + 11 30 1 0 + 12 31 1 0 + 13 32 1 0 + 14 33 1 0 + 14 34 1 0 + 15 35 1 0 + 16 36 1 0 +M END diff --git a/structures_3d/GXAHVKOYBPXTKV-UHFFFAOYSA-N.xyz b/structures_3d/GXAHVKOYBPXTKV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2a9bb75094d36416c0e55470c723d9285ca61411 --- /dev/null +++ b/structures_3d/GXAHVKOYBPXTKV-UHFFFAOYSA-N.xyz @@ -0,0 +1,38 @@ +36 + +C -1.741330 -0.950210 1.225401 +C -0.215280 -0.788715 1.278670 +C 0.151414 0.717298 1.328898 +C 1.678026 0.879421 1.359261 +C 2.302562 0.252418 0.104968 +C 1.947693 -1.241041 0.057440 +C 0.423239 -1.420544 0.014526 +C -0.152809 -0.719986 -1.243689 +C -1.679357 -0.883426 -1.275765 +C -2.304600 -0.254697 -0.021761 +C -1.949833 1.238648 0.029897 +C -0.425346 1.418187 0.071490 +C 0.212502 0.786737 -1.193475 +C 1.738571 0.949645 -1.141845 +O -3.714547 -0.419821 -0.047476 +O 3.711856 0.416813 0.157328 +H -2.201181 -0.533011 2.130701 +H -2.012680 -2.013897 1.219781 +H 0.166838 -1.291696 2.175779 +H -0.274802 1.170968 2.232409 +H 1.947903 1.941456 1.425120 +H 2.093597 0.412701 2.261792 +H 2.369683 -1.757343 0.929346 +H 2.411292 -1.712775 -0.818609 +H 0.190032 -2.492092 -0.020406 +H 0.274667 -1.173456 -2.146706 +H -2.093263 -0.417544 -2.179404 +H -1.949400 -1.945397 -1.340389 +H -2.370663 1.758225 -0.840655 +H -2.414654 1.707041 0.907059 +H -0.192145 2.489727 0.106676 +H -0.170897 1.289494 -2.090164 +H 2.010027 2.013199 -1.134990 +H 2.196811 0.533346 -2.048288 +H -4.056520 0.035309 -0.835844 +H 4.092594 0.005020 -0.637074 diff --git a/structures_3d/GXXXUZIRGXYDFP-UHFFFAOYSA-M.pdb b/structures_3d/GXXXUZIRGXYDFP-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c8600eb67981b5ba91c204f78d2d54d68ce27b16 --- /dev/null +++ b/structures_3d/GXXXUZIRGXYDFP-UHFFFAOYSA-M.pdb @@ -0,0 +1,31 @@ +HETATM 1 O1 UNL 1 3.564 1.546 0.504 1.00 0.00 O1- +HETATM 2 C1 UNL 1 3.166 0.433 0.957 1.00 0.00 C +HETATM 3 O2 UNL 1 3.293 -0.049 2.121 1.00 0.00 O +HETATM 4 C2 UNL 1 2.494 -0.486 -0.062 1.00 0.00 C +HETATM 5 C3 UNL 1 1.000 -0.286 -0.114 1.00 0.00 C +HETATM 6 C4 UNL 1 0.154 -1.024 0.720 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.230 -0.840 0.671 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.791 0.101 -0.201 1.00 0.00 C +HETATM 9 C7 UNL 1 -0.945 0.842 -1.034 1.00 0.00 C +HETATM 10 C8 UNL 1 0.439 0.656 -0.984 1.00 0.00 C +HETATM 11 C9 UNL 1 -3.276 0.282 -0.271 1.00 0.00 C +HETATM 12 H1 UNL 1 2.928 -0.314 -1.055 1.00 0.00 H +HETATM 13 H2 UNL 1 2.721 -1.533 0.180 1.00 0.00 H +HETATM 14 H3 UNL 1 0.582 -1.734 1.425 1.00 0.00 H +HETATM 15 H4 UNL 1 -1.862 -1.427 1.331 1.00 0.00 H +HETATM 16 H5 UNL 1 -1.351 1.580 -1.719 1.00 0.00 H +HETATM 17 H6 UNL 1 1.091 1.261 -1.612 1.00 0.00 H +HETATM 18 H7 UNL 1 -3.702 -0.399 -1.014 1.00 0.00 H +HETATM 19 H8 UNL 1 -3.741 0.081 0.700 1.00 0.00 H +HETATM 20 H9 UNL 1 -3.533 1.310 -0.546 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 12 13 +CONECT 5 6 10 10 +CONECT 6 7 7 14 +CONECT 7 8 15 +CONECT 8 9 9 11 +CONECT 9 10 16 +CONECT 10 17 +CONECT 11 18 19 20 +END diff --git a/structures_3d/GXXXUZIRGXYDFP-UHFFFAOYSA-M.sdf b/structures_3d/GXXXUZIRGXYDFP-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e44f3ef237d865e49c9c7fa0b1b24e1c1530c7c7 --- /dev/null +++ b/structures_3d/GXXXUZIRGXYDFP-UHFFFAOYSA-M.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 3.5642 1.5461 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1661 0.4329 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2932 -0.0490 2.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4941 -0.4863 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0001 -0.2859 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1537 -1.0239 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2304 -0.8399 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7910 0.1007 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9448 0.8416 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4391 0.6563 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2765 0.2819 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9279 -0.3142 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7209 -1.5325 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5819 -1.7338 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8621 -1.4274 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3511 1.5805 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0906 1.2606 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7020 -0.3994 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7414 0.0814 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5326 1.3104 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 8 11 1 0 + 10 5 2 0 + 4 12 1 0 + 4 13 1 0 + 6 14 1 0 + 7 15 1 0 + 9 16 1 0 + 10 17 1 0 + 11 18 1 0 + 11 19 1 0 + 11 20 1 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/GXXXUZIRGXYDFP-UHFFFAOYSA-M.xyz b/structures_3d/GXXXUZIRGXYDFP-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ff993d2088996be13dee295aabfeb74c57b0c313 --- /dev/null +++ b/structures_3d/GXXXUZIRGXYDFP-UHFFFAOYSA-M.xyz @@ -0,0 +1,22 @@ +20 + +O 3.564231 1.546101 0.504049 +C 3.166118 0.432891 0.957433 +O 3.293175 -0.049012 2.121440 +C 2.494063 -0.486344 -0.061769 +C 1.000137 -0.285861 -0.114357 +C 0.153651 -1.023857 0.720387 +C -1.230442 -0.839926 0.671198 +C -1.790962 0.100662 -0.200807 +C -0.944766 0.841553 -1.034058 +C 0.439107 0.656322 -0.983555 +C -3.276467 0.281942 -0.270914 +H 2.927926 -0.314178 -1.055055 +H 2.720940 -1.532504 0.180252 +H 0.581860 -1.733827 1.425101 +H -1.862101 -1.427396 1.331494 +H -1.351077 1.580470 -1.718905 +H 1.090594 1.260562 -1.611649 +H -3.701991 -0.399443 -1.014007 +H -3.741399 0.081421 0.700112 +H -3.532596 1.310423 -0.546390 diff --git a/structures_3d/GZFGOTFRPZRKDS-UHFFFAOYSA-N.pdb b/structures_3d/GZFGOTFRPZRKDS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f45977397c61fa17cae77736169733b5f7e2e59d --- /dev/null +++ b/structures_3d/GZFGOTFRPZRKDS-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 0.349 1.223 -0.504 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.015 1.164 -0.213 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.557 -0.009 0.312 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.748 -1.121 0.547 1.00 0.00 C +HETATM 5 C5 UNL 1 0.617 -1.062 0.255 1.00 0.00 C +HETATM 6 C6 UNL 1 1.153 0.112 -0.268 1.00 0.00 C +HETATM 7 O1 UNL 1 2.479 0.215 -0.568 1.00 0.00 O +HETATM 8 BR1 UNL 1 -3.404 -0.093 0.708 1.00 0.00 BR +HETATM 9 H1 UNL 1 0.783 2.131 -0.913 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.640 2.033 -0.398 1.00 0.00 H +HETATM 11 H3 UNL 1 -1.170 -2.036 0.956 1.00 0.00 H +HETATM 12 H4 UNL 1 1.239 -1.931 0.441 1.00 0.00 H +HETATM 13 H5 UNL 1 2.913 -0.627 -0.355 1.00 0.00 H +CONECT 1 2 2 6 9 +CONECT 2 3 10 +CONECT 3 4 4 8 +CONECT 4 5 11 +CONECT 5 6 6 12 +CONECT 6 7 +CONECT 7 13 +END diff --git a/structures_3d/GZFGOTFRPZRKDS-UHFFFAOYSA-N.sdf b/structures_3d/GZFGOTFRPZRKDS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c4364e98f1b611d83b1d00cc9f25991487e633b0 --- /dev/null +++ b/structures_3d/GZFGOTFRPZRKDS-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 0.3490 1.2228 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0145 1.1642 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5568 -0.0087 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7478 -1.1214 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6168 -1.0615 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1528 0.1121 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4786 0.2151 -0.5679 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4035 -0.0927 0.7078 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7831 2.1309 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6399 2.0331 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1700 -2.0356 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2387 -1.9314 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9135 -0.6269 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 3 8 1 0 + 6 1 1 0 + 1 9 1 0 + 2 10 1 0 + 4 11 1 0 + 5 12 1 0 + 7 13 1 0 +M END diff --git a/structures_3d/GZFGOTFRPZRKDS-UHFFFAOYSA-N.xyz b/structures_3d/GZFGOTFRPZRKDS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..15bc4692f0f6d7ba80c90488b3a09e13e86aff37 --- /dev/null +++ b/structures_3d/GZFGOTFRPZRKDS-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C 0.348961 1.222809 -0.503990 +C -1.014519 1.164213 -0.212826 +C -1.556811 -0.008672 0.311742 +C -0.747808 -1.121411 0.547012 +C 0.616835 -1.061520 0.255156 +C 1.152847 0.112059 -0.268414 +O 2.478642 0.215054 -0.567892 +Br -3.403516 -0.092706 0.707758 +H 0.783093 2.130908 -0.912962 +H -1.639909 2.033135 -0.397802 +H -1.170013 -2.035584 0.955779 +H 1.238714 -1.931421 0.441178 +H 2.913485 -0.626862 -0.354739 diff --git a/structures_3d/GZHCKRASSPQMBW-UHFFFAOYSA-N.pdb b/structures_3d/GZHCKRASSPQMBW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..01d149674ca04d77c080390942d75ed8cad602ca --- /dev/null +++ b/structures_3d/GZHCKRASSPQMBW-UHFFFAOYSA-N.pdb @@ -0,0 +1,64 @@ +HETATM 1 C1 UNL 1 -1.302 2.805 -2.087 1.00 0.00 C +HETATM 2 O1 UNL 1 -1.057 1.625 -1.307 1.00 0.00 O +HETATM 3 C2 UNL 1 0.228 1.478 -0.905 1.00 0.00 C +HETATM 4 O2 UNL 1 1.132 2.271 -1.123 1.00 0.00 O +HETATM 5 C3 UNL 1 0.461 0.162 -0.168 1.00 0.00 C +HETATM 6 C4 UNL 1 1.516 0.313 0.955 1.00 0.00 C +HETATM 7 C5 UNL 1 2.936 0.769 0.554 1.00 0.00 C +HETATM 8 N1 UNL 1 3.520 -0.080 -0.512 1.00 0.00 N1+ +HETATM 9 C6 UNL 1 3.954 -1.330 -0.218 1.00 0.00 C +HETATM 10 C7 UNL 1 4.526 -2.132 -1.198 1.00 0.00 C +HETATM 11 C8 UNL 1 4.673 -1.635 -2.485 1.00 0.00 C +HETATM 12 C9 UNL 1 4.258 -0.340 -2.766 1.00 0.00 C +HETATM 13 C10 UNL 1 3.692 0.430 -1.757 1.00 0.00 C +HETATM 14 C11 UNL 1 -0.850 -0.486 0.355 1.00 0.00 C +HETATM 15 C12 UNL 1 -1.630 0.326 1.398 1.00 0.00 C +HETATM 16 N2 UNL 1 -2.978 -0.272 1.579 1.00 0.00 N1+ +HETATM 17 C13 UNL 1 -4.003 0.142 0.794 1.00 0.00 C +HETATM 18 C14 UNL 1 -5.276 -0.392 0.950 1.00 0.00 C +HETATM 19 C15 UNL 1 -5.496 -1.355 1.925 1.00 0.00 C +HETATM 20 C16 UNL 1 -4.441 -1.766 2.727 1.00 0.00 C +HETATM 21 C17 UNL 1 -3.182 -1.207 2.538 1.00 0.00 C +HETATM 22 H1 UNL 1 -2.348 2.787 -2.403 1.00 0.00 H +HETATM 23 H2 UNL 1 -0.668 2.813 -2.979 1.00 0.00 H +HETATM 24 H3 UNL 1 -1.133 3.699 -1.480 1.00 0.00 H +HETATM 25 H4 UNL 1 0.859 -0.527 -0.924 1.00 0.00 H +HETATM 26 H5 UNL 1 1.148 1.026 1.703 1.00 0.00 H +HETATM 27 H6 UNL 1 1.605 -0.653 1.468 1.00 0.00 H +HETATM 28 H7 UNL 1 2.973 1.815 0.243 1.00 0.00 H +HETATM 29 H8 UNL 1 3.607 0.685 1.418 1.00 0.00 H +HETATM 30 H9 UNL 1 3.844 -1.677 0.805 1.00 0.00 H +HETATM 31 H10 UNL 1 4.871 -3.136 -0.958 1.00 0.00 H +HETATM 32 H11 UNL 1 5.127 -2.247 -3.264 1.00 0.00 H +HETATM 33 H12 UNL 1 4.390 0.073 -3.765 1.00 0.00 H +HETATM 34 H13 UNL 1 3.379 1.455 -1.940 1.00 0.00 H +HETATM 35 H14 UNL 1 -0.613 -1.469 0.781 1.00 0.00 H +HETATM 36 H15 UNL 1 -1.504 -0.696 -0.502 1.00 0.00 H +HETATM 37 H16 UNL 1 -1.125 0.317 2.370 1.00 0.00 H +HETATM 38 H17 UNL 1 -1.774 1.372 1.111 1.00 0.00 H +HETATM 39 H18 UNL 1 -3.793 0.898 0.042 1.00 0.00 H +HETATM 40 H19 UNL 1 -6.097 -0.058 0.317 1.00 0.00 H +HETATM 41 H20 UNL 1 -6.490 -1.782 2.061 1.00 0.00 H +HETATM 42 H21 UNL 1 -4.602 -2.517 3.498 1.00 0.00 H +HETATM 43 H22 UNL 1 -2.335 -1.502 3.150 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 14 25 +CONECT 6 7 26 27 +CONECT 7 8 28 29 +CONECT 8 9 9 13 +CONECT 9 10 30 +CONECT 10 11 11 31 +CONECT 11 12 32 +CONECT 12 13 13 33 +CONECT 13 34 +CONECT 14 15 35 36 +CONECT 15 16 37 38 +CONECT 16 17 17 21 +CONECT 17 18 39 +CONECT 18 19 19 40 +CONECT 19 20 41 +CONECT 20 21 21 42 +CONECT 21 43 +END diff --git a/structures_3d/GZHCKRASSPQMBW-UHFFFAOYSA-N.sdf b/structures_3d/GZHCKRASSPQMBW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9a2c8f2bfa2f6f5b0c4e3634b8a9da7909dceb35 --- /dev/null +++ b/structures_3d/GZHCKRASSPQMBW-UHFFFAOYSA-N.sdf @@ -0,0 +1,93 @@ + + RDKit 3D + + 43 44 0 0 0 0 0 0 0 0999 V2000 + -1.3017 2.8046 -2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0572 1.6247 -1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2285 1.4778 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1321 2.2711 -1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4608 0.1624 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5162 0.3127 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9356 0.7688 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5201 -0.0797 -0.5118 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9537 -1.3300 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5258 -2.1322 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6726 -1.6349 -2.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2582 -0.3402 -2.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6916 0.4296 -1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8502 -0.4858 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6295 0.3256 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9778 -0.2715 1.5792 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0031 0.1421 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2765 -0.3917 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4965 -1.3550 1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4407 -1.7661 2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1824 -1.2070 2.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3481 2.7871 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6677 2.8126 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1334 3.6990 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8588 -0.5267 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1476 1.0255 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6047 -0.6535 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9734 1.8154 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6073 0.6855 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8441 -1.6770 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8710 -3.1364 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1274 -2.2470 -3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3900 0.0726 -3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3787 1.4546 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6133 -1.4693 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5037 -0.6960 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1250 0.3172 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7743 1.3715 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7931 0.8982 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0967 -0.0575 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4901 -1.7818 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6020 -2.5171 3.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3350 -1.5021 3.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 5 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 13 8 1 0 + 21 16 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 5 25 1 0 + 6 26 1 0 + 6 27 1 0 + 7 28 1 0 + 7 29 1 0 + 9 30 1 0 + 10 31 1 0 + 11 32 1 0 + 12 33 1 0 + 13 34 1 0 + 14 35 1 0 + 14 36 1 0 + 15 37 1 0 + 15 38 1 0 + 17 39 1 0 + 18 40 1 0 + 19 41 1 0 + 20 42 1 0 + 21 43 1 0 +M CHG 2 8 1 16 1 +M END diff --git a/structures_3d/GZHCKRASSPQMBW-UHFFFAOYSA-N.xyz b/structures_3d/GZHCKRASSPQMBW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..106ea257f7abe62a0ac1cbfe73e3dd18c79d28c2 --- /dev/null +++ b/structures_3d/GZHCKRASSPQMBW-UHFFFAOYSA-N.xyz @@ -0,0 +1,45 @@ +43 + +C -1.301666 2.804604 -2.087083 +O -1.057188 1.624703 -1.306668 +C 0.228452 1.477815 -0.904654 +O 1.132120 2.271081 -1.123358 +C 0.460759 0.162385 -0.167846 +C 1.516183 0.312695 0.954833 +C 2.935568 0.768793 0.554336 +N 3.520129 -0.079657 -0.511752 +C 3.953741 -1.330042 -0.218267 +C 4.525843 -2.132238 -1.198011 +C 4.672623 -1.634872 -2.485448 +C 4.258247 -0.340239 -2.766154 +C 3.691600 0.429592 -1.757319 +C -0.850194 -0.485762 0.354760 +C -1.629547 0.325589 1.397878 +N -2.977828 -0.271543 1.579198 +C -4.003084 0.142131 0.793701 +C -5.276491 -0.391666 0.949635 +C -5.496475 -1.355042 1.924511 +C -4.440731 -1.766070 2.726782 +C -3.182425 -1.207042 2.538092 +H -2.348115 2.787096 -2.403189 +H -0.667719 2.812573 -2.979165 +H -1.133425 3.699010 -1.479776 +H 0.858811 -0.526706 -0.924369 +H 1.147641 1.025541 1.703195 +H 1.604723 -0.653459 1.468083 +H 2.973405 1.815434 0.242617 +H 3.607259 0.685475 1.418439 +H 3.844095 -1.677033 0.805114 +H 4.871017 -3.136443 -0.958067 +H 5.127394 -2.246959 -3.264058 +H 4.389974 0.072598 -3.764793 +H 3.378654 1.454645 -1.939535 +H -0.613289 -1.469311 0.781337 +H -1.503724 -0.695968 -0.502168 +H -1.124997 0.317172 2.370215 +H -1.774283 1.371521 1.110857 +H -3.793125 0.898151 0.041922 +H -6.096736 -0.057513 0.316844 +H -6.490149 -1.781834 2.061332 +H -4.602031 -2.517055 3.498155 +H -2.335016 -1.502147 3.149841 diff --git a/structures_3d/GZPNIEYNWYONCE-UHFFFAOYSA-M.pdb b/structures_3d/GZPNIEYNWYONCE-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..72a0bb230b56decf0b8c57693d4bfb226649c5d9 --- /dev/null +++ b/structures_3d/GZPNIEYNWYONCE-UHFFFAOYSA-M.pdb @@ -0,0 +1,116 @@ +HETATM 1 C1 UNL 1 2.120 -1.777 2.242 1.00 0.00 C +HETATM 2 C2 UNL 1 2.900 -0.952 1.224 1.00 0.00 C +HETATM 3 C3 UNL 1 3.714 -1.637 0.301 1.00 0.00 C +HETATM 4 C4 UNL 1 4.120 -1.023 -0.877 1.00 0.00 C +HETATM 5 C5 UNL 1 3.846 0.327 -1.096 1.00 0.00 C +HETATM 6 C6 UNL 1 3.129 1.070 -0.137 1.00 0.00 C +HETATM 7 C7 UNL 1 2.668 0.414 1.018 1.00 0.00 C +HETATM 8 O1 UNL 1 1.941 1.123 1.934 1.00 0.00 O +HETATM 9 C8 UNL 1 2.872 2.542 -0.399 1.00 0.00 C +HETATM 10 C9 UNL 1 1.422 2.979 -0.336 1.00 0.00 C +HETATM 11 C10 UNL 1 1.017 3.878 0.663 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.326 4.220 0.789 1.00 0.00 C +HETATM 13 C12 UNL 1 -1.281 3.709 -0.091 1.00 0.00 C +HETATM 14 C13 UNL 1 -0.900 2.814 -1.107 1.00 0.00 C +HETATM 15 C14 UNL 1 0.455 2.463 -1.215 1.00 0.00 C +HETATM 16 O2 UNL 1 0.871 1.586 -2.175 1.00 0.00 O +HETATM 17 C15 UNL 1 -1.966 2.196 -1.989 1.00 0.00 C +HETATM 18 C16 UNL 1 -2.746 1.121 -1.257 1.00 0.00 C +HETATM 19 C17 UNL 1 -2.221 -0.175 -1.065 1.00 0.00 C +HETATM 20 C18 UNL 1 -2.885 -1.113 -0.252 1.00 0.00 C +HETATM 21 C19 UNL 1 -4.111 -0.729 0.337 1.00 0.00 C +HETATM 22 C20 UNL 1 -4.644 0.543 0.125 1.00 0.00 C +HETATM 23 C21 UNL 1 -3.974 1.466 -0.666 1.00 0.00 C +HETATM 24 S1 UNL 1 -6.198 0.991 0.839 1.00 0.00 S +HETATM 25 O3 UNL 1 -5.964 2.034 1.813 1.00 0.00 O +HETATM 26 O4 UNL 1 -6.929 -0.213 1.171 1.00 0.00 O +HETATM 27 O5 UNL 1 -7.021 1.650 -0.385 1.00 0.00 O +HETATM 28 C22 UNL 1 -2.460 -2.549 -0.028 1.00 0.00 C +HETATM 29 C23 UNL 1 -1.022 -2.897 0.296 1.00 0.00 C +HETATM 30 C24 UNL 1 -0.201 -2.187 1.195 1.00 0.00 C +HETATM 31 C25 UNL 1 1.096 -2.633 1.515 1.00 0.00 C +HETATM 32 C26 UNL 1 1.553 -3.832 0.950 1.00 0.00 C +HETATM 33 C27 UNL 1 0.808 -4.460 -0.039 1.00 0.00 C +HETATM 34 C28 UNL 1 -0.482 -4.031 -0.343 1.00 0.00 C +HETATM 35 S2 UNL 1 1.654 -5.686 -1.063 1.00 0.00 S +HETATM 36 O6 UNL 1 0.650 -6.037 -2.059 1.00 0.00 O +HETATM 37 O7 UNL 1 1.976 -6.724 -0.093 1.00 0.00 O +HETATM 38 O8 UNL 1 2.797 -4.913 -1.570 1.00 0.00 O1- +HETATM 39 O9 UNL 1 -0.664 -1.015 1.725 1.00 0.00 O +HETATM 40 O10 UNL 1 -1.045 -0.455 -1.706 1.00 0.00 O +HETATM 41 S3 UNL 1 -0.818 5.292 2.107 1.00 0.00 S +HETATM 42 O11 UNL 1 -2.060 5.940 1.734 1.00 0.00 O +HETATM 43 O12 UNL 1 -0.671 4.566 3.346 1.00 0.00 O +HETATM 44 O13 UNL 1 0.269 6.482 2.100 1.00 0.00 O +HETATM 45 S4 UNL 1 4.861 -1.992 -2.169 1.00 0.00 S +HETATM 46 O14 UNL 1 3.966 -1.948 -3.305 1.00 0.00 O +HETATM 47 O15 UNL 1 6.232 -1.540 -2.271 1.00 0.00 O +HETATM 48 O16 UNL 1 4.898 -3.503 -1.616 1.00 0.00 O +HETATM 49 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +HETATM 50 H1 UNL 1 2.822 -2.413 2.798 1.00 0.00 H +HETATM 51 H2 UNL 1 1.628 -1.158 2.998 1.00 0.00 H +HETATM 52 H3 UNL 1 3.929 -2.693 0.443 1.00 0.00 H +HETATM 53 H4 UNL 1 4.169 0.793 -2.028 1.00 0.00 H +HETATM 54 H5 UNL 1 2.238 0.855 2.821 1.00 0.00 H +HETATM 55 H6 UNL 1 3.269 2.833 -1.381 1.00 0.00 H +HETATM 56 H7 UNL 1 3.467 3.109 0.328 1.00 0.00 H +HETATM 57 H8 UNL 1 1.741 4.272 1.373 1.00 0.00 H +HETATM 58 H9 UNL 1 -2.323 3.982 0.029 1.00 0.00 H +HETATM 59 H10 UNL 1 0.200 0.874 -2.235 1.00 0.00 H +HETATM 60 H11 UNL 1 -1.553 1.795 -2.922 1.00 0.00 H +HETATM 61 H12 UNL 1 -2.646 2.992 -2.323 1.00 0.00 H +HETATM 62 H13 UNL 1 -4.654 -1.439 0.959 1.00 0.00 H +HETATM 63 H14 UNL 1 -4.395 2.463 -0.802 1.00 0.00 H +HETATM 64 H15 UNL 1 -7.969 1.467 -0.236 1.00 0.00 H +HETATM 65 H16 UNL 1 -2.776 -3.084 -0.933 1.00 0.00 H +HETATM 66 H17 UNL 1 -3.051 -2.981 0.789 1.00 0.00 H +HETATM 67 H18 UNL 1 2.545 -4.223 1.170 1.00 0.00 H +HETATM 68 H19 UNL 1 -1.047 -4.569 -1.103 1.00 0.00 H +HETATM 69 H20 UNL 1 -0.008 -0.322 1.517 1.00 0.00 H +HETATM 70 H21 UNL 1 -0.641 -1.239 -1.301 1.00 0.00 H +HETATM 71 H22 UNL 1 -0.235 7.322 2.096 1.00 0.00 H +HETATM 72 H23 UNL 1 4.045 -4.024 -1.760 1.00 0.00 H +CONECT 1 2 31 50 51 +CONECT 2 3 3 7 +CONECT 3 4 52 +CONECT 4 5 5 45 +CONECT 5 6 53 +CONECT 6 7 7 9 +CONECT 7 8 +CONECT 8 54 +CONECT 9 10 55 56 +CONECT 10 11 11 15 +CONECT 11 12 57 +CONECT 12 13 13 41 +CONECT 13 14 58 +CONECT 14 15 15 17 +CONECT 15 16 +CONECT 16 59 +CONECT 17 18 60 61 +CONECT 18 19 19 23 +CONECT 19 20 40 +CONECT 20 21 21 28 +CONECT 21 22 62 +CONECT 22 23 23 24 +CONECT 23 63 +CONECT 24 25 25 26 26 +CONECT 24 27 +CONECT 27 64 +CONECT 28 29 65 66 +CONECT 29 30 30 34 +CONECT 30 31 39 +CONECT 31 32 32 +CONECT 32 33 67 +CONECT 33 34 34 35 +CONECT 34 68 +CONECT 35 36 36 37 37 +CONECT 35 38 +CONECT 39 69 +CONECT 40 70 +CONECT 41 42 42 43 43 +CONECT 41 44 +CONECT 44 71 +CONECT 45 46 46 47 47 +CONECT 45 48 +CONECT 48 72 +END diff --git a/structures_3d/GZPNIEYNWYONCE-UHFFFAOYSA-M.sdf b/structures_3d/GZPNIEYNWYONCE-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5e062faa874a147202ee309b1aca9338544d5528 --- /dev/null +++ b/structures_3d/GZPNIEYNWYONCE-UHFFFAOYSA-M.sdf @@ -0,0 +1,153 @@ + + RDKit 3D + + 72 75 0 0 0 0 0 0 0 0999 V2000 + 2.1205 -1.7769 2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9001 -0.9521 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7138 -1.6365 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1196 -1.0226 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8460 0.3274 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1289 1.0702 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6679 0.4137 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9408 1.1230 1.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8723 2.5420 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4217 2.9793 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0169 3.8778 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3263 4.2198 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2807 3.7090 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8999 2.8136 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4546 2.4626 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8705 1.5856 -2.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9663 2.1965 -1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7462 1.1208 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2207 -0.1752 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8853 -1.1125 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1111 -0.7288 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6438 0.5427 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9741 1.4663 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1978 0.9908 0.8392 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9645 2.0343 1.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9293 -0.2134 1.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0207 1.6499 -0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4601 -2.5490 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0216 -2.8968 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2011 -2.1868 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0957 -2.6330 1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5533 -3.8318 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8080 -4.4603 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4816 -4.0309 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6541 -5.6863 -1.0629 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6499 -6.0367 -2.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9762 -6.7239 -0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7973 -4.9126 -1.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6643 -1.0147 1.7246 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0452 -0.4550 -1.7062 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8181 5.2922 2.1069 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0596 5.9403 1.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6705 4.5659 3.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2686 6.4819 2.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8606 -1.9917 -2.1694 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9665 -1.9482 -3.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2320 -1.5401 -2.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8982 -3.5032 -1.6156 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 + 2.8215 -2.4133 2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6282 -1.1576 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9286 -2.6930 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1692 0.7930 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2382 0.8552 2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2689 2.8328 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4669 3.1094 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7407 4.2721 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3229 3.9822 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1997 0.8744 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5533 1.7955 -2.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6456 2.9921 -2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6536 -1.4388 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3950 2.4628 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9693 1.4673 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7757 -3.0839 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0507 -2.9815 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5448 -4.2235 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0468 -4.5690 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0085 -0.3217 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6406 -1.2390 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2345 7.3220 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0446 -4.0240 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 22 24 1 0 + 24 25 2 0 + 24 26 2 0 + 24 27 1 0 + 20 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 33 35 1 0 + 35 36 2 0 + 35 37 2 0 + 35 38 1 0 + 30 39 1 0 + 19 40 1 0 + 12 41 1 0 + 41 42 2 0 + 41 43 2 0 + 41 44 1 0 + 4 45 1 0 + 45 46 2 0 + 45 47 2 0 + 45 48 1 0 + 31 1 1 0 + 7 2 1 0 + 15 10 1 0 + 23 18 1 0 + 34 29 1 0 + 1 50 1 0 + 1 51 1 0 + 3 52 1 0 + 5 53 1 0 + 8 54 1 0 + 9 55 1 0 + 9 56 1 0 + 11 57 1 0 + 13 58 1 0 + 16 59 1 0 + 17 60 1 0 + 17 61 1 0 + 21 62 1 0 + 23 63 1 0 + 27 64 1 0 + 28 65 1 0 + 28 66 1 0 + 32 67 1 0 + 34 68 1 0 + 39 69 1 0 + 40 70 1 0 + 44 71 1 0 + 48 72 1 0 +M CHG 2 38 -1 49 1 +M END diff --git a/structures_3d/GZPNIEYNWYONCE-UHFFFAOYSA-M.xyz b/structures_3d/GZPNIEYNWYONCE-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6c67c2d04842de7e3d4a2403bb6b3760a386035d --- /dev/null +++ b/structures_3d/GZPNIEYNWYONCE-UHFFFAOYSA-M.xyz @@ -0,0 +1,74 @@ +72 + +C 2.120498 -1.776937 2.242034 +C 2.900105 -0.952067 1.223675 +C 3.713817 -1.636540 0.301227 +C 4.119632 -1.022567 -0.877129 +C 3.846030 0.327354 -1.096279 +C 3.128876 1.070154 -0.136824 +C 2.667932 0.413687 1.018458 +O 1.940799 1.122994 1.934475 +C 2.872281 2.542009 -0.398670 +C 1.421664 2.979314 -0.336381 +C 1.016926 3.877840 0.662972 +C -0.326315 4.219835 0.789057 +C -1.280665 3.709019 -0.091173 +C -0.899864 2.813585 -1.107271 +C 0.454557 2.462609 -1.214579 +O 0.870510 1.585576 -2.174838 +C -1.966349 2.196478 -1.989330 +C -2.746165 1.120765 -1.256685 +C -2.220715 -0.175214 -1.065253 +C -2.885299 -1.112506 -0.251955 +C -4.111069 -0.728802 0.337293 +C -4.643750 0.542717 0.125284 +C -3.974091 1.466314 -0.665554 +S -6.197778 0.990813 0.839247 +O -5.964458 2.034277 1.812619 +O -6.929318 -0.213440 1.170541 +O -7.020702 1.649938 -0.385171 +C -2.460080 -2.549004 -0.028499 +C -1.021582 -2.896759 0.295695 +C -0.201116 -2.186802 1.195035 +C 1.095669 -2.633027 1.514615 +C 1.553269 -3.831758 0.949873 +C 0.807984 -4.460301 -0.039162 +C -0.481645 -4.030879 -0.343013 +S 1.654061 -5.686344 -1.062906 +O 0.649917 -6.036727 -2.058578 +O 1.976218 -6.723854 -0.092848 +O 2.797335 -4.912596 -1.569517 +O -0.664259 -1.014652 1.724620 +O -1.045190 -0.455007 -1.706191 +S -0.818132 5.292241 2.106890 +O -2.059648 5.940286 1.734472 +O -0.670531 4.565912 3.345873 +O 0.268562 6.481852 2.099549 +S 4.860606 -1.991727 -2.169445 +O 3.966499 -1.948171 -3.304864 +O 6.232016 -1.540106 -2.270580 +O 4.898185 -3.503206 -1.615634 +Na 0.000000 0.000000 0.000000 +H 2.821528 -2.413323 2.798117 +H 1.628202 -1.157613 2.998370 +H 3.928578 -2.693046 0.442719 +H 4.169205 0.793041 -2.027645 +H 2.238157 0.855241 2.820756 +H 3.268936 2.832819 -1.381297 +H 3.466869 3.109376 0.328243 +H 1.740664 4.272106 1.372695 +H -2.322947 3.982161 0.028973 +H 0.199689 0.874438 -2.234666 +H -1.553282 1.795459 -2.922064 +H -2.645561 2.992058 -2.322874 +H -4.653588 -1.438769 0.958995 +H -4.395016 2.462807 -0.801598 +H -7.969268 1.467269 -0.236166 +H -2.775690 -3.083947 -0.933052 +H -3.050670 -2.981461 0.788924 +H 2.544815 -4.223500 1.169788 +H -1.046753 -4.569029 -1.103071 +H -0.008481 -0.321670 1.516686 +H -0.640640 -1.239021 -1.301222 +H -0.234539 7.321986 2.095736 +H 4.044563 -4.023955 -1.760060 diff --git a/structures_3d/GZQYRTDDGGTGCN-UHFFFAOYSA-N.pdb b/structures_3d/GZQYRTDDGGTGCN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4085d5e305aa557b4410c08fd178e4505bcad1c4 --- /dev/null +++ b/structures_3d/GZQYRTDDGGTGCN-UHFFFAOYSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 F1 UNL 1 -2.841 -3.038 0.875 1.00 0.00 F +HETATM 2 C1 UNL 1 -2.673 -1.710 0.835 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.928 -1.156 -0.208 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.720 0.232 -0.274 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.910 0.838 -1.392 1.00 0.00 C +HETATM 6 N1 UNL 1 0.462 0.335 -1.313 1.00 0.00 N1+ +HETATM 7 C5 UNL 1 1.304 0.571 -0.291 1.00 0.00 C +HETATM 8 N2 UNL 1 2.478 -0.034 -0.555 1.00 0.00 N +HETATM 9 C6 UNL 1 2.374 -0.659 -1.796 1.00 0.00 C +HETATM 10 C7 UNL 1 1.114 -0.421 -2.270 1.00 0.00 C +HETATM 11 C8 UNL 1 3.627 -0.078 0.210 1.00 0.00 C +HETATM 12 C9 UNL 1 3.714 0.519 1.400 1.00 0.00 C +HETATM 13 C10 UNL 1 -2.285 1.042 0.725 1.00 0.00 C +HETATM 14 C11 UNL 1 -3.027 0.468 1.760 1.00 0.00 C +HETATM 15 C12 UNL 1 -3.222 -0.904 1.821 1.00 0.00 C +HETATM 16 F2 UNL 1 -3.925 -1.445 2.824 1.00 0.00 F +HETATM 17 F3 UNL 1 -3.543 1.266 2.704 1.00 0.00 F +HETATM 18 H1 UNL 1 -1.519 -1.827 -0.960 1.00 0.00 H +HETATM 19 H2 UNL 1 -0.872 1.931 -1.319 1.00 0.00 H +HETATM 20 H3 UNL 1 -1.352 0.579 -2.360 1.00 0.00 H +HETATM 21 H4 UNL 1 1.065 1.150 0.592 1.00 0.00 H +HETATM 22 H5 UNL 1 3.218 -1.200 -2.194 1.00 0.00 H +HETATM 23 H6 UNL 1 0.595 -0.700 -3.172 1.00 0.00 H +HETATM 24 H7 UNL 1 4.479 -0.625 -0.192 1.00 0.00 H +HETATM 25 H8 UNL 1 2.916 1.078 1.869 1.00 0.00 H +HETATM 26 H9 UNL 1 4.642 0.453 1.964 1.00 0.00 H +HETATM 27 H10 UNL 1 -2.170 2.124 0.718 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 15 +CONECT 3 4 18 +CONECT 4 5 13 13 +CONECT 5 6 19 20 +CONECT 6 7 7 10 +CONECT 7 8 21 +CONECT 8 9 11 +CONECT 9 10 10 22 +CONECT 10 23 +CONECT 11 12 12 24 +CONECT 12 25 26 +CONECT 13 14 27 +CONECT 14 15 15 17 +CONECT 15 16 +END diff --git a/structures_3d/GZQYRTDDGGTGCN-UHFFFAOYSA-N.sdf b/structures_3d/GZQYRTDDGGTGCN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fca2266fa0b051b2719770c83713317abd2fcc31 --- /dev/null +++ b/structures_3d/GZQYRTDDGGTGCN-UHFFFAOYSA-N.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 27 28 0 0 0 0 0 0 0 0999 V2000 + -2.8410 -3.0379 0.8748 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6725 -1.7100 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9281 -1.1560 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7197 0.2322 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9102 0.8383 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4618 0.3346 -1.3129 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3036 0.5713 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4778 -0.0339 -0.5551 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3741 -0.6591 -1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1137 -0.4213 -2.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6272 -0.0775 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7139 0.5191 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2854 1.0416 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0274 0.4677 1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2219 -0.9042 1.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9253 -1.4448 2.8237 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5426 1.2657 2.7037 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5190 -1.8267 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8722 1.9309 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3521 0.5790 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0647 1.1500 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2176 -1.1996 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5954 -0.6999 -3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4792 -0.6251 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9157 1.0779 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6422 0.4534 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1699 2.1237 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 11 12 2 0 + 4 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 2 15 1 0 + 10 6 1 0 + 3 18 1 0 + 5 19 1 0 + 5 20 1 0 + 7 21 1 0 + 9 22 1 0 + 10 23 1 0 + 11 24 1 0 + 12 25 1 0 + 12 26 1 0 + 13 27 1 0 +M CHG 1 6 1 +M END diff --git a/structures_3d/GZQYRTDDGGTGCN-UHFFFAOYSA-N.xyz b/structures_3d/GZQYRTDDGGTGCN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8dae8e0f1ef4805c81cda4d5820985f7d91728f7 --- /dev/null +++ b/structures_3d/GZQYRTDDGGTGCN-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +F -2.840953 -3.037865 0.874802 +C -2.672547 -1.710045 0.835093 +C -1.928102 -1.156025 -0.208014 +C -1.719686 0.232236 -0.273692 +C -0.910201 0.838280 -1.392003 +N 0.461809 0.334565 -1.312906 +C 1.303627 0.571335 -0.291359 +N 2.477824 -0.033885 -0.555079 +C 2.374148 -0.659067 -1.796353 +C 1.113662 -0.421332 -2.270349 +C 3.627243 -0.077545 0.209827 +C 3.713950 0.519134 1.400323 +C -2.285397 1.041635 0.724643 +C -3.027377 0.467741 1.759930 +C -3.221865 -0.904167 1.820631 +F -3.925306 -1.444805 2.823682 +F -3.542635 1.265737 2.703653 +H -1.518956 -1.826733 -0.960014 +H -0.872184 1.930861 -1.318696 +H -1.352051 0.579007 -2.360259 +H 1.064731 1.149984 0.592344 +H 3.217621 -1.199637 -2.193650 +H 0.595389 -0.699890 -3.172419 +H 4.479227 -0.625148 -0.191679 +H 2.915671 1.077942 1.869140 +H 4.642227 0.453372 1.964019 +H -2.169867 2.123694 0.718384 diff --git a/structures_3d/HACOCUMLBPNDIN-UHFFFAOYSA-M.pdb b/structures_3d/HACOCUMLBPNDIN-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..669bc32b3d08e3aaf9d968ddea43d872f21dc253 --- /dev/null +++ b/structures_3d/HACOCUMLBPNDIN-UHFFFAOYSA-M.pdb @@ -0,0 +1,85 @@ +HETATM 1 C1 UNL 1 6.091 -1.555 -0.101 1.00 0.00 C +HETATM 2 C2 UNL 1 4.913 -2.268 0.544 1.00 0.00 C +HETATM 3 C3 UNL 1 3.629 -1.487 0.393 1.00 0.00 C +HETATM 4 C4 UNL 1 3.647 -0.112 0.089 1.00 0.00 C +HETATM 5 C5 UNL 1 2.413 0.558 -0.039 1.00 0.00 C +HETATM 6 C6 UNL 1 1.204 -0.134 0.189 1.00 0.00 C +HETATM 7 C7 UNL 1 1.185 -1.489 0.515 1.00 0.00 C +HETATM 8 C8 UNL 1 2.412 -2.157 0.614 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.113 -2.157 0.738 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.253 -1.435 0.607 1.00 0.00 C +HETATM 11 C11 UNL 1 -2.573 -2.037 0.804 1.00 0.00 C +HETATM 12 C12 UNL 1 -3.713 -1.342 0.660 1.00 0.00 C +HETATM 13 C13 UNL 1 -5.057 -1.979 0.870 1.00 0.00 C +HETATM 14 C14 UNL 1 -6.056 -0.944 1.362 1.00 0.00 C +HETATM 15 C15 UNL 1 -6.115 0.222 0.392 1.00 0.00 C +HETATM 16 N1 UNL 1 -4.750 0.813 0.186 1.00 0.00 N1+ +HETATM 17 C16 UNL 1 -3.661 0.115 0.310 1.00 0.00 C +HETATM 18 C17 UNL 1 -2.305 0.733 0.116 1.00 0.00 C +HETATM 19 C18 UNL 1 -1.192 -0.014 0.256 1.00 0.00 C +HETATM 20 O1 UNL 1 0.044 0.592 0.078 1.00 0.00 O +HETATM 21 C19 UNL 1 -2.250 2.192 -0.253 1.00 0.00 C +HETATM 22 C20 UNL 1 -3.509 2.602 -1.001 1.00 0.00 C +HETATM 23 C21 UNL 1 -4.736 2.269 -0.174 1.00 0.00 C +HETATM 24 C22 UNL 1 -0.142 -3.546 1.082 1.00 0.00 C +HETATM 25 N2 UNL 1 -0.205 -4.669 1.364 1.00 0.00 N +HETATM 26 C23 UNL 1 2.378 2.034 -0.366 1.00 0.00 C +HETATM 27 C24 UNL 1 3.693 2.535 -0.943 1.00 0.00 C +HETATM 28 C25 UNL 1 4.843 2.013 -0.102 1.00 0.00 C +HETATM 29 N3 UNL 1 4.858 0.553 -0.142 1.00 0.00 N +HETATM 30 C26 UNL 1 6.085 -0.096 0.322 1.00 0.00 C +HETATM 31 H1 UNL 1 6.017 -1.626 -1.194 1.00 0.00 H +HETATM 32 H2 UNL 1 7.029 -2.038 0.195 1.00 0.00 H +HETATM 33 H3 UNL 1 4.807 -3.261 0.092 1.00 0.00 H +HETATM 34 H4 UNL 1 5.106 -2.407 1.615 1.00 0.00 H +HETATM 35 H5 UNL 1 2.455 -3.216 0.866 1.00 0.00 H +HETATM 36 H6 UNL 1 -2.639 -3.092 1.069 1.00 0.00 H +HETATM 37 H7 UNL 1 -5.403 -2.408 -0.078 1.00 0.00 H +HETATM 38 H8 UNL 1 -4.997 -2.797 1.598 1.00 0.00 H +HETATM 39 H9 UNL 1 -7.048 -1.399 1.454 1.00 0.00 H +HETATM 40 H10 UNL 1 -5.770 -0.592 2.362 1.00 0.00 H +HETATM 41 H11 UNL 1 -6.483 -0.080 -0.595 1.00 0.00 H +HETATM 42 H12 UNL 1 -6.765 1.007 0.792 1.00 0.00 H +HETATM 43 H13 UNL 1 -1.383 2.416 -0.884 1.00 0.00 H +HETATM 44 H14 UNL 1 -2.152 2.788 0.663 1.00 0.00 H +HETATM 45 H15 UNL 1 -3.552 2.088 -1.971 1.00 0.00 H +HETATM 46 H16 UNL 1 -3.484 3.677 -1.209 1.00 0.00 H +HETATM 47 H17 UNL 1 -5.643 2.484 -0.749 1.00 0.00 H +HETATM 48 H18 UNL 1 -4.766 2.831 0.765 1.00 0.00 H +HETATM 49 H19 UNL 1 1.582 2.247 -1.089 1.00 0.00 H +HETATM 50 H20 UNL 1 2.148 2.583 0.556 1.00 0.00 H +HETATM 51 H21 UNL 1 3.698 3.631 -0.967 1.00 0.00 H +HETATM 52 H22 UNL 1 3.801 2.186 -1.978 1.00 0.00 H +HETATM 53 H23 UNL 1 5.783 2.406 -0.507 1.00 0.00 H +HETATM 54 H24 UNL 1 4.763 2.364 0.935 1.00 0.00 H +HETATM 55 H25 UNL 1 6.173 -0.003 1.412 1.00 0.00 H +HETATM 56 H26 UNL 1 6.956 0.402 -0.120 1.00 0.00 H +CONECT 1 2 30 31 32 +CONECT 2 3 33 34 +CONECT 3 4 4 8 +CONECT 4 5 29 +CONECT 5 6 6 26 +CONECT 6 7 20 +CONECT 7 8 8 9 +CONECT 8 35 +CONECT 9 10 10 24 +CONECT 10 11 19 +CONECT 11 12 12 36 +CONECT 12 13 17 +CONECT 13 14 37 38 +CONECT 14 15 39 40 +CONECT 15 16 41 42 +CONECT 16 17 17 23 +CONECT 17 18 +CONECT 18 19 19 21 +CONECT 19 20 +CONECT 21 22 43 44 +CONECT 22 23 45 46 +CONECT 23 47 48 +CONECT 24 25 25 25 +CONECT 26 27 49 50 +CONECT 27 28 51 52 +CONECT 28 29 53 54 +CONECT 29 30 +CONECT 30 55 56 +END diff --git a/structures_3d/HACOCUMLBPNDIN-UHFFFAOYSA-M.sdf b/structures_3d/HACOCUMLBPNDIN-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8c2884c7432e28765c563fa316cfdd1d33f71273 --- /dev/null +++ b/structures_3d/HACOCUMLBPNDIN-UHFFFAOYSA-M.sdf @@ -0,0 +1,124 @@ + + RDKit 3D + + 56 62 0 0 0 0 0 0 0 0999 V2000 + 6.0910 -1.5551 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9131 -2.2679 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6287 -1.4873 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6473 -0.1118 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4126 0.5583 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2043 -0.1343 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1854 -1.4893 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4119 -2.1572 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1126 -2.1571 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2532 -1.4349 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5733 -2.0366 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7132 -1.3423 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0572 -1.9794 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0555 -0.9440 1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1147 0.2219 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7497 0.8131 0.1856 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6609 0.1151 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3046 0.7326 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1918 -0.0141 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0436 0.5924 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2502 2.1920 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5087 2.6016 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7356 2.2690 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1421 -3.5455 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2047 -4.6690 1.3638 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3775 2.0344 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6927 2.5354 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8431 2.0134 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8577 0.5530 -0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0847 -0.0963 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0171 -1.6258 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0289 -2.0377 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8073 -3.2610 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1061 -2.4070 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4554 -3.2164 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6390 -3.0918 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4034 -2.4082 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9974 -2.7972 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0483 -1.3989 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7695 -0.5921 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4833 -0.0802 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7654 1.0069 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3825 2.4156 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1525 2.7883 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5521 2.0879 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4837 3.6772 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6426 2.4841 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7659 2.8311 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5819 2.2468 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1482 2.5834 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6985 3.6305 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8014 2.1856 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7830 2.4058 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7632 2.3639 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1731 -0.0027 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9558 0.4017 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 22 23 1 0 + 9 24 1 0 + 24 25 3 0 + 5 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 1 1 0 + 8 3 1 0 + 29 4 1 0 + 20 6 1 0 + 19 10 1 0 + 17 12 1 0 + 23 16 1 0 + 1 31 1 0 + 1 32 1 0 + 2 33 1 0 + 2 34 1 0 + 8 35 1 0 + 11 36 1 0 + 13 37 1 0 + 13 38 1 0 + 14 39 1 0 + 14 40 1 0 + 15 41 1 0 + 15 42 1 0 + 21 43 1 0 + 21 44 1 0 + 22 45 1 0 + 22 46 1 0 + 23 47 1 0 + 23 48 1 0 + 26 49 1 0 + 26 50 1 0 + 27 51 1 0 + 27 52 1 0 + 28 53 1 0 + 28 54 1 0 + 30 55 1 0 + 30 56 1 0 +M CHG 1 16 1 +M END diff --git a/structures_3d/HACOCUMLBPNDIN-UHFFFAOYSA-M.xyz b/structures_3d/HACOCUMLBPNDIN-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..054124d7aa65dfbb4ef71168ed0ef67f3d8e1149 --- /dev/null +++ b/structures_3d/HACOCUMLBPNDIN-UHFFFAOYSA-M.xyz @@ -0,0 +1,58 @@ +56 + +C 6.090979 -1.555145 -0.100609 +C 4.913088 -2.267884 0.544187 +C 3.628695 -1.487302 0.393130 +C 3.647348 -0.111811 0.088855 +C 2.412607 0.558285 -0.038664 +C 1.204286 -0.134312 0.189079 +C 1.185414 -1.489270 0.514611 +C 2.411866 -2.157176 0.614381 +C -0.112641 -2.157139 0.737613 +C -1.253169 -1.434866 0.606619 +C -2.573333 -2.036586 0.804400 +C -3.713155 -1.342290 0.659780 +C -5.057192 -1.979385 0.870267 +C -6.055538 -0.944018 1.361620 +C -6.114651 0.221940 0.391535 +N -4.749718 0.813149 0.185584 +C -3.660898 0.115051 0.310381 +C -2.304624 0.732579 0.116345 +C -1.191776 -0.014140 0.256179 +O 0.043608 0.592433 0.078310 +C -2.250172 2.192027 -0.252860 +C -3.508680 2.601550 -1.000943 +C -4.735609 2.269047 -0.174257 +C -0.142079 -3.545502 1.081953 +N -0.204686 -4.669047 1.363815 +C 2.377508 2.034448 -0.365714 +C 3.692707 2.535367 -0.942959 +C 4.843064 2.013447 -0.101635 +N 4.857747 0.552976 -0.142419 +C 6.084697 -0.096350 0.321799 +H 6.017105 -1.625843 -1.193595 +H 7.028924 -2.037707 0.194937 +H 4.807275 -3.260962 0.091699 +H 5.106108 -2.406995 1.615213 +H 2.455430 -3.216428 0.865863 +H -2.639046 -3.091761 1.068927 +H -5.403408 -2.408195 -0.078262 +H -4.997400 -2.797208 1.597944 +H -7.048256 -1.398866 1.454050 +H -5.769501 -0.592053 2.361722 +H -6.483344 -0.080208 -0.594523 +H -6.765391 1.006891 0.791575 +H -1.382513 2.415582 -0.884110 +H -2.152500 2.788311 0.662845 +H -3.552092 2.087880 -1.970561 +H -3.483684 3.677153 -1.209384 +H -5.642620 2.484110 -0.749308 +H -4.765921 2.831067 0.765264 +H 1.581890 2.246839 -1.089500 +H 2.148184 2.583429 0.556181 +H 3.698496 3.630541 -0.967179 +H 3.801426 2.185621 -1.977890 +H 5.782975 2.405795 -0.507367 +H 4.763226 2.363926 0.935273 +H 6.173144 -0.002686 1.411705 +H 6.955800 0.401690 -0.119998 diff --git a/structures_3d/HAWSQZCWOQZXHI-FQEVSTJZSA-N.pdb b/structures_3d/HAWSQZCWOQZXHI-FQEVSTJZSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f527ed3db08179bdc2f98106d9938b22afa664a1 --- /dev/null +++ b/structures_3d/HAWSQZCWOQZXHI-FQEVSTJZSA-N.pdb @@ -0,0 +1,68 @@ +HETATM 1 C1 UNL 1 -4.291 -1.048 -0.025 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.447 -2.277 0.292 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.599 0.011 -0.912 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.648 1.103 -1.221 1.00 0.00 C +HETATM 5 O1 UNL 1 -4.790 2.121 -0.344 1.00 0.00 O +HETATM 6 C5 UNL 1 -3.803 2.427 0.665 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.500 1.738 0.467 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.311 2.340 1.150 1.00 0.00 C +HETATM 9 N1 UNL 1 -0.127 1.689 0.923 1.00 0.00 N +HETATM 10 C8 UNL 1 1.169 2.100 1.475 1.00 0.00 C +HETATM 11 C9 UNL 1 2.098 1.065 0.920 1.00 0.00 C +HETATM 12 C10 UNL 1 3.456 0.898 1.075 1.00 0.00 C +HETATM 13 C11 UNL 1 4.060 -0.188 0.420 1.00 0.00 C +HETATM 14 C12 UNL 1 5.439 -0.422 0.529 1.00 0.00 C +HETATM 15 C13 UNL 1 6.014 -1.503 -0.127 1.00 0.00 C +HETATM 16 C14 UNL 1 5.239 -2.360 -0.895 1.00 0.00 C +HETATM 17 C15 UNL 1 3.864 -2.127 -1.005 1.00 0.00 C +HETATM 18 C16 UNL 1 3.248 -1.059 -0.365 1.00 0.00 C +HETATM 19 N2 UNL 1 1.921 -0.893 -0.512 1.00 0.00 N +HETATM 20 C17 UNL 1 1.399 0.159 0.131 1.00 0.00 C +HETATM 21 C18 UNL 1 -0.003 0.559 0.137 1.00 0.00 C +HETATM 22 C19 UNL 1 -1.064 0.013 -0.465 1.00 0.00 C +HETATM 23 C20 UNL 1 -2.374 0.625 -0.282 1.00 0.00 C +HETATM 24 O2 UNL 1 7.357 -1.688 0.010 1.00 0.00 O +HETATM 25 O3 UNL 1 -1.423 3.334 1.859 1.00 0.00 O +HETATM 26 O4 UNL 1 -5.379 1.011 -2.209 1.00 0.00 O +HETATM 27 O5 UNL 1 -3.234 -0.606 -2.156 1.00 0.00 O +HETATM 28 H1 UNL 1 -5.197 -1.400 -0.538 1.00 0.00 H +HETATM 29 H2 UNL 1 -4.628 -0.596 0.917 1.00 0.00 H +HETATM 30 H3 UNL 1 -2.590 -2.023 0.921 1.00 0.00 H +HETATM 31 H4 UNL 1 -4.049 -3.009 0.839 1.00 0.00 H +HETATM 32 H5 UNL 1 -3.083 -2.760 -0.620 1.00 0.00 H +HETATM 33 H6 UNL 1 -3.673 3.514 0.627 1.00 0.00 H +HETATM 34 H7 UNL 1 -4.232 2.174 1.640 1.00 0.00 H +HETATM 35 H8 UNL 1 1.406 3.108 1.121 1.00 0.00 H +HETATM 36 H9 UNL 1 1.118 2.073 2.567 1.00 0.00 H +HETATM 37 H10 UNL 1 4.036 1.586 1.682 1.00 0.00 H +HETATM 38 H11 UNL 1 6.071 0.232 1.124 1.00 0.00 H +HETATM 39 H12 UNL 1 5.675 -3.208 -1.414 1.00 0.00 H +HETATM 40 H13 UNL 1 3.255 -2.798 -1.607 1.00 0.00 H +HETATM 41 H14 UNL 1 -0.960 -0.871 -1.088 1.00 0.00 H +HETATM 42 H15 UNL 1 7.620 -2.470 -0.502 1.00 0.00 H +HETATM 43 H16 UNL 1 -4.034 -0.576 -2.720 1.00 0.00 H +CONECT 1 2 3 28 29 +CONECT 2 30 31 32 +CONECT 3 4 23 27 +CONECT 4 5 26 26 +CONECT 5 6 +CONECT 6 7 33 34 +CONECT 7 8 23 23 +CONECT 8 9 25 25 +CONECT 9 10 21 +CONECT 10 11 35 36 +CONECT 11 12 12 20 +CONECT 12 13 37 +CONECT 13 14 14 18 +CONECT 14 15 38 +CONECT 15 16 16 24 +CONECT 16 17 39 +CONECT 17 18 18 40 +CONECT 18 19 +CONECT 19 20 20 +CONECT 20 21 +CONECT 21 22 22 +CONECT 22 23 41 +CONECT 24 42 +CONECT 27 43 +END diff --git a/structures_3d/HAWSQZCWOQZXHI-FQEVSTJZSA-N.sdf b/structures_3d/HAWSQZCWOQZXHI-FQEVSTJZSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..145c6249771374fa3d886556f21d71171b45bf9c --- /dev/null +++ b/structures_3d/HAWSQZCWOQZXHI-FQEVSTJZSA-N.sdf @@ -0,0 +1,95 @@ + + RDKit 3D + + 43 47 0 0 0 0 0 0 0 0999 V2000 + -4.2915 -1.0476 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4475 -2.2769 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5987 0.0110 -0.9118 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.6483 1.1032 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7903 2.1213 -0.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8034 2.4275 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5002 1.7375 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3109 2.3405 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1266 1.6888 0.9226 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1687 2.0996 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0976 1.0653 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4560 0.8985 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0597 -0.1877 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4389 -0.4223 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0139 -1.5028 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2387 -2.3598 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8638 -2.1269 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2484 -1.0594 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9213 -0.8932 -0.5122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3990 0.1592 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0034 0.5586 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0641 0.0134 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.6248 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3567 -1.6878 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4231 3.3344 1.8592 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3794 1.0114 -2.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2345 -0.6056 -2.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1968 -1.4004 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6280 -0.5960 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5898 -2.0233 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0494 -3.0095 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0830 -2.7597 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6734 3.5141 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2320 2.1737 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4059 3.1076 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1175 2.0727 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0358 1.5857 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0714 0.2323 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6747 -3.2077 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2547 -2.7976 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9601 -0.8708 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6203 -2.4704 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0343 -0.5759 -2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 15 24 1 0 + 8 25 2 0 + 4 26 2 0 + 3 27 1 6 + 23 3 1 0 + 7 23 2 0 + 21 9 1 0 + 11 20 1 0 + 18 13 1 0 + 1 28 1 0 + 1 29 1 0 + 2 30 1 0 + 2 31 1 0 + 2 32 1 0 + 6 33 1 0 + 6 34 1 0 + 10 35 1 0 + 10 36 1 0 + 12 37 1 0 + 14 38 1 0 + 16 39 1 0 + 17 40 1 0 + 22 41 1 0 + 24 42 1 0 + 27 43 1 0 +M END diff --git a/structures_3d/HAWSQZCWOQZXHI-FQEVSTJZSA-N.xyz b/structures_3d/HAWSQZCWOQZXHI-FQEVSTJZSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1261af1b20ed312778ed2ee39b621d8d44a8ac91 --- /dev/null +++ b/structures_3d/HAWSQZCWOQZXHI-FQEVSTJZSA-N.xyz @@ -0,0 +1,45 @@ +43 + +C -4.291453 -1.047592 -0.025193 +C -3.447468 -2.276900 0.291519 +C -3.598701 0.010971 -0.911827 +C -4.648343 1.103199 -1.221052 +O -4.790310 2.121257 -0.344399 +C -3.803436 2.427460 0.664882 +C -2.500214 1.737508 0.466832 +C -1.310850 2.340483 1.150046 +N -0.126569 1.688775 0.922582 +C 1.168710 2.099601 1.474804 +C 2.097576 1.065329 0.919944 +C 3.455968 0.898488 1.074607 +C 4.059702 -0.187742 0.420020 +C 5.438879 -0.422252 0.529498 +C 6.013891 -1.502841 -0.127306 +C 5.238744 -2.359786 -0.895259 +C 3.863799 -2.126924 -1.004576 +C 3.248440 -1.059356 -0.365237 +N 1.921294 -0.893153 -0.512184 +C 1.399017 0.159213 0.130700 +C -0.003414 0.558566 0.136780 +C -1.064108 0.013449 -0.464731 +C -2.374355 0.624768 -0.281844 +O 7.356735 -1.687811 0.009877 +O -1.423112 3.334441 1.859177 +O -5.379437 1.011440 -2.208679 +O -3.234468 -0.605645 -2.155876 +H -5.196824 -1.400380 -0.537664 +H -4.628000 -0.595962 0.916812 +H -2.589847 -2.023268 0.921042 +H -4.049359 -3.009490 0.839435 +H -3.083014 -2.759705 -0.620195 +H -3.673447 3.514102 0.627338 +H -4.232017 2.173739 1.640081 +H 1.405900 3.107623 1.121448 +H 1.117504 2.072668 2.567454 +H 4.035831 1.585743 1.682496 +H 6.071415 0.232261 1.123750 +H 5.674723 -3.207668 -1.414076 +H 3.254709 -2.797610 -1.606770 +H -0.960096 -0.870770 -1.087896 +H 7.620288 -2.470363 -0.502455 +H -4.034283 -0.575866 -2.719715 diff --git a/structures_3d/HBBGRARXTFLTSG-UHFFFAOYSA-N.pdb b/structures_3d/HBBGRARXTFLTSG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3caea1718b37a7a41a61fc1cca5fa9eaba50bb4c --- /dev/null +++ b/structures_3d/HBBGRARXTFLTSG-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 LI1 UNL 1 0.000 0.000 0.000 1.00 0.00 LI1+ +END diff --git a/structures_3d/HBBGRARXTFLTSG-UHFFFAOYSA-N.sdf b/structures_3d/HBBGRARXTFLTSG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6a7bf84bcec987789d98df311effcf2b0f9269c5 --- /dev/null +++ b/structures_3d/HBBGRARXTFLTSG-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Li 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/HBBGRARXTFLTSG-UHFFFAOYSA-N.xyz b/structures_3d/HBBGRARXTFLTSG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c638e1e7163a7d3711e3c708bf6ad59a49514093 --- /dev/null +++ b/structures_3d/HBBGRARXTFLTSG-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Li 0.000000 0.000000 0.000000 diff --git a/structures_3d/HBXNJMZWGSCKPW-UHFFFAOYSA-O.pdb b/structures_3d/HBXNJMZWGSCKPW-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..312c3a4ba96cde859deca2df911efc89131d4f25 --- /dev/null +++ b/structures_3d/HBXNJMZWGSCKPW-UHFFFAOYSA-O.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 4.414 0.741 0.049 1.00 0.00 C +HETATM 2 C2 UNL 1 3.093 -0.009 -0.022 1.00 0.00 C +HETATM 3 C3 UNL 1 1.982 0.750 0.705 1.00 0.00 C +HETATM 4 C4 UNL 1 0.657 -0.017 0.768 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.011 -0.188 -0.598 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.327 -0.977 -0.542 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.440 -0.371 0.320 1.00 0.00 C +HETATM 8 N1 UNL 1 -2.777 0.993 -0.171 1.00 0.00 N1+ +HETATM 9 C8 UNL 1 -3.708 -1.215 0.268 1.00 0.00 C +HETATM 10 H1 UNL 1 4.736 0.873 1.087 1.00 0.00 H +HETATM 11 H2 UNL 1 4.330 1.729 -0.414 1.00 0.00 H +HETATM 12 H3 UNL 1 5.195 0.184 -0.480 1.00 0.00 H +HETATM 13 H4 UNL 1 2.830 -0.155 -1.075 1.00 0.00 H +HETATM 14 H5 UNL 1 3.219 -1.003 0.424 1.00 0.00 H +HETATM 15 H6 UNL 1 2.306 0.955 1.733 1.00 0.00 H +HETATM 16 H7 UNL 1 1.822 1.723 0.225 1.00 0.00 H +HETATM 17 H8 UNL 1 -0.012 0.538 1.435 1.00 0.00 H +HETATM 18 H9 UNL 1 0.822 -0.999 1.228 1.00 0.00 H +HETATM 19 H10 UNL 1 -0.178 0.794 -1.056 1.00 0.00 H +HETATM 20 H11 UNL 1 0.664 -0.729 -1.271 1.00 0.00 H +HETATM 21 H12 UNL 1 -1.108 -1.988 -0.174 1.00 0.00 H +HETATM 22 H13 UNL 1 -1.690 -1.100 -1.571 1.00 0.00 H +HETATM 23 H14 UNL 1 -2.124 -0.255 1.361 1.00 0.00 H +HETATM 24 H15 UNL 1 -1.987 1.643 -0.061 1.00 0.00 H +HETATM 25 H16 UNL 1 -3.566 1.396 0.351 1.00 0.00 H +HETATM 26 H17 UNL 1 -3.038 0.988 -1.167 1.00 0.00 H +HETATM 27 H18 UNL 1 -3.515 -2.225 0.646 1.00 0.00 H +HETATM 28 H19 UNL 1 -4.090 -1.304 -0.755 1.00 0.00 H +HETATM 29 H20 UNL 1 -4.498 -0.775 0.886 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 13 14 +CONECT 3 4 15 16 +CONECT 4 5 17 18 +CONECT 5 6 19 20 +CONECT 6 7 21 22 +CONECT 7 8 9 23 +CONECT 8 24 25 26 +CONECT 9 27 28 29 +END diff --git a/structures_3d/HBXNJMZWGSCKPW-UHFFFAOYSA-O.sdf b/structures_3d/HBXNJMZWGSCKPW-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d428a757bf86ea0cb7ef970b75c366d48b2bdda8 --- /dev/null +++ b/structures_3d/HBXNJMZWGSCKPW-UHFFFAOYSA-O.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + 4.4145 0.7406 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0927 -0.0093 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9822 0.7500 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6570 -0.0169 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0111 -0.1876 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3265 -0.9768 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4402 -0.3710 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7768 0.9935 -0.1713 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7079 -1.2150 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7360 0.8728 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3296 1.7291 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1947 0.1838 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8304 -0.1547 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2192 -1.0026 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3058 0.9550 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8218 1.7234 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0120 0.5382 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8215 -0.9990 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1781 0.7938 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6637 -0.7293 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1081 -1.9878 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6898 -1.0997 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1239 -0.2550 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9874 1.6433 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5664 1.3962 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0380 0.9884 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5145 -2.2246 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0901 -1.3043 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4983 -0.7745 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 8 26 1 0 + 9 27 1 0 + 9 28 1 0 + 9 29 1 0 +M CHG 1 8 1 +M END diff --git a/structures_3d/HBXNJMZWGSCKPW-UHFFFAOYSA-O.xyz b/structures_3d/HBXNJMZWGSCKPW-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..22710cb2b0d77236b5c36db6e9a625d924936878 --- /dev/null +++ b/structures_3d/HBXNJMZWGSCKPW-UHFFFAOYSA-O.xyz @@ -0,0 +1,31 @@ +29 + +C 4.414457 0.740592 0.048688 +C 3.092721 -0.009321 -0.022074 +C 1.982171 0.750035 0.704976 +C 0.657023 -0.016929 0.768376 +C -0.011078 -0.187596 -0.598124 +C -1.326526 -0.976750 -0.541558 +C -2.440239 -0.370968 0.320341 +N -2.776809 0.993480 -0.171311 +C -3.707950 -1.215036 0.267947 +H 4.735979 0.872816 1.086704 +H 4.329561 1.729094 -0.413932 +H 5.194680 0.183813 -0.479723 +H 2.830410 -0.154707 -1.075136 +H 3.219245 -1.002556 0.423785 +H 2.305798 0.955008 1.733223 +H 1.821842 1.723402 0.225486 +H -0.012027 0.538162 1.435321 +H 0.821518 -0.999048 1.227593 +H -0.178114 0.793827 -1.056293 +H 0.663721 -0.729256 -1.270746 +H -1.108083 -1.987820 -0.173860 +H -1.689807 -1.099695 -1.570617 +H -2.123856 -0.254967 1.361280 +H -1.987366 1.643295 -0.061102 +H -3.566409 1.396177 0.351357 +H -3.037996 0.988368 -1.166534 +H -3.514520 -2.224631 0.645523 +H -4.090079 -1.304274 -0.754998 +H -4.498266 -0.774516 0.885511 diff --git a/structures_3d/HCBIBCJNVBAKAB-UHFFFAOYSA-N.pdb b/structures_3d/HCBIBCJNVBAKAB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8c63da1200878ec548f61e91a04b81d96883b743 --- /dev/null +++ b/structures_3d/HCBIBCJNVBAKAB-UHFFFAOYSA-N.pdb @@ -0,0 +1,57 @@ +HETATM 1 C1 UNL 1 -4.650 -1.099 1.858 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.306 -0.573 1.498 1.00 0.00 C +HETATM 3 N1 UNL 1 -3.011 -0.594 0.076 1.00 0.00 N +HETATM 4 C3 UNL 1 -3.786 0.315 -0.680 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.467 0.197 -2.149 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.616 -0.465 -0.187 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.021 0.883 0.136 1.00 0.00 C +HETATM 8 O1 UNL 1 0.362 0.916 -0.153 1.00 0.00 O +HETATM 9 C7 UNL 1 1.305 0.126 0.417 1.00 0.00 C +HETATM 10 O2 UNL 1 1.000 -0.742 1.298 1.00 0.00 O +HETATM 11 C8 UNL 1 2.734 0.190 0.086 1.00 0.00 C +HETATM 12 C9 UNL 1 3.617 -0.680 0.726 1.00 0.00 C +HETATM 13 C10 UNL 1 4.981 -0.666 0.457 1.00 0.00 C +HETATM 14 C11 UNL 1 5.473 0.235 -0.469 1.00 0.00 C +HETATM 15 C12 UNL 1 4.597 1.085 -1.091 1.00 0.00 C +HETATM 16 C13 UNL 1 3.239 1.082 -0.834 1.00 0.00 C +HETATM 17 N2 UNL 1 6.876 0.216 -0.719 1.00 0.00 N +HETATM 18 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 19 H1 UNL 1 -5.134 -1.672 1.035 1.00 0.00 H +HETATM 20 H2 UNL 1 -4.533 -1.822 2.692 1.00 0.00 H +HETATM 21 H3 UNL 1 -5.294 -0.265 2.222 1.00 0.00 H +HETATM 22 H4 UNL 1 -3.177 0.426 1.955 1.00 0.00 H +HETATM 23 H5 UNL 1 -2.533 -1.210 1.973 1.00 0.00 H +HETATM 24 H6 UNL 1 -3.579 1.361 -0.357 1.00 0.00 H +HETATM 25 H7 UNL 1 -4.886 0.189 -0.555 1.00 0.00 H +HETATM 26 H8 UNL 1 -4.405 0.229 -2.766 1.00 0.00 H +HETATM 27 H9 UNL 1 -2.819 1.046 -2.520 1.00 0.00 H +HETATM 28 H10 UNL 1 -2.950 -0.734 -2.439 1.00 0.00 H +HETATM 29 H11 UNL 1 -1.401 -0.788 -1.219 1.00 0.00 H +HETATM 30 H12 UNL 1 -1.088 -1.205 0.490 1.00 0.00 H +HETATM 31 H13 UNL 1 -1.275 1.230 1.138 1.00 0.00 H +HETATM 32 H14 UNL 1 -1.571 1.596 -0.551 1.00 0.00 H +HETATM 33 H15 UNL 1 3.283 -1.405 1.460 1.00 0.00 H +HETATM 34 H16 UNL 1 5.628 -1.354 0.968 1.00 0.00 H +HETATM 35 H17 UNL 1 5.038 1.777 -1.815 1.00 0.00 H +HETATM 36 H18 UNL 1 2.580 1.771 -1.348 1.00 0.00 H +HETATM 37 H19 UNL 1 7.205 -0.143 -1.660 1.00 0.00 H +HETATM 38 H20 UNL 1 7.583 0.548 0.004 1.00 0.00 H +HETATM 39 H21 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 22 23 +CONECT 3 4 6 +CONECT 4 5 24 25 +CONECT 5 26 27 28 +CONECT 6 7 29 30 +CONECT 7 8 31 32 +CONECT 8 9 +CONECT 9 10 10 11 +CONECT 11 12 16 16 +CONECT 12 13 13 33 +CONECT 13 14 34 +CONECT 14 15 15 17 +CONECT 15 16 35 +CONECT 16 36 +CONECT 17 37 38 +CONECT 18 39 +END diff --git a/structures_3d/HCBIBCJNVBAKAB-UHFFFAOYSA-N.sdf b/structures_3d/HCBIBCJNVBAKAB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8bd0d24fd48370fa826d2b4c375912bc1d5d9ff2 --- /dev/null +++ b/structures_3d/HCBIBCJNVBAKAB-UHFFFAOYSA-N.sdf @@ -0,0 +1,82 @@ + + RDKit 3D + + 39 38 0 0 0 0 0 0 0 0999 V2000 + -4.6505 -1.0990 1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3064 -0.5726 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0108 -0.5944 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7860 0.3149 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4672 0.1973 -2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6162 -0.4648 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0209 0.8833 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3624 0.9162 -0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3053 0.1262 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9998 -0.7423 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7341 0.1900 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6171 -0.6805 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9806 -0.6659 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4732 0.2349 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5968 1.0850 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2393 1.0816 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8761 0.2163 -0.7189 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1336 -1.6722 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5334 -1.8224 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2943 -0.2654 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1766 0.4260 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5327 -1.2102 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5785 1.3614 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8861 0.1891 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4047 0.2293 -2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8195 1.0456 -2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9503 -0.7344 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4007 -0.7875 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0882 -1.2049 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2750 1.2298 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5711 1.5960 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2834 -1.4053 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6282 -1.3538 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0376 1.7771 -1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5804 1.7707 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2053 -0.1430 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5831 0.5478 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 16 11 2 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 2 23 1 0 + 4 24 1 0 + 4 25 1 0 + 5 26 1 0 + 5 27 1 0 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 12 33 1 0 + 13 34 1 0 + 15 35 1 0 + 16 36 1 0 + 17 37 1 0 + 17 38 1 0 + 18 39 1 0 +M END diff --git a/structures_3d/HCBIBCJNVBAKAB-UHFFFAOYSA-N.xyz b/structures_3d/HCBIBCJNVBAKAB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..71d0b08a169ed14dadfb4e0a7b839dd07828b83d --- /dev/null +++ b/structures_3d/HCBIBCJNVBAKAB-UHFFFAOYSA-N.xyz @@ -0,0 +1,41 @@ +39 + +C -4.650493 -1.098979 1.857951 +C -3.306421 -0.572577 1.498313 +N -3.010798 -0.594377 0.075879 +C -3.785962 0.314888 -0.679937 +C -3.467165 0.197274 -2.149013 +C -1.616191 -0.464773 -0.187108 +C -1.020942 0.883341 0.136287 +O 0.362362 0.916162 -0.152827 +C 1.305328 0.126157 0.417056 +O 0.999770 -0.742301 1.297636 +C 2.734140 0.190023 0.085560 +C 3.617113 -0.680457 0.725540 +C 4.980583 -0.665912 0.456692 +C 5.473220 0.234861 -0.468669 +C 4.596838 1.085022 -1.091351 +C 3.239302 1.081573 -0.834043 +N 6.876068 0.216300 -0.718936 +Cl 0.682825 0.000000 0.000000 +H -5.133609 -1.672225 1.034844 +H -4.533444 -1.822366 2.692305 +H -5.294293 -0.265379 2.222374 +H -3.176620 0.425959 1.954500 +H -2.532656 -1.210158 1.972545 +H -3.578532 1.361430 -0.357239 +H -4.886079 0.189125 -0.555398 +H -4.404659 0.229297 -2.766281 +H -2.819485 1.045594 -2.520188 +H -2.950350 -0.734358 -2.438731 +H -1.400712 -0.787543 -1.218564 +H -1.088200 -1.204931 0.490219 +H -1.275045 1.229772 1.138081 +H -1.571125 1.596032 -0.550597 +H 3.283449 -1.405263 1.460063 +H 5.628214 -1.353847 0.967591 +H 5.037613 1.777122 -1.815068 +H 2.580359 1.770717 -1.348163 +H 7.205303 -0.142984 -1.660448 +H 7.583118 0.547781 0.004354 +H -0.682825 0.000000 0.000000 diff --git a/structures_3d/HCERWCFJXPUQGC-UHFFFAOYSA-J.pdb b/structures_3d/HCERWCFJXPUQGC-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c2e6f03950379a6b769b457eae5d1312e5fd0303 --- /dev/null +++ b/structures_3d/HCERWCFJXPUQGC-UHFFFAOYSA-J.pdb @@ -0,0 +1,141 @@ +HETATM 1 O1 UNL 1 -5.901 -3.965 2.725 1.00 0.00 O1- +HETATM 2 S1 UNL 1 -4.718 -4.064 3.579 1.00 0.00 S +HETATM 3 O2 UNL 1 -4.099 -5.390 3.599 1.00 0.00 O +HETATM 4 O3 UNL 1 -4.865 -3.433 4.885 1.00 0.00 O +HETATM 5 C1 UNL 1 -3.493 -3.019 2.712 1.00 0.00 C +HETATM 6 C2 UNL 1 -2.227 -3.524 2.426 1.00 0.00 C +HETATM 7 C3 UNL 1 -1.432 -2.891 1.463 1.00 0.00 C +HETATM 8 C4 UNL 1 -0.064 -3.460 1.129 1.00 0.00 C +HETATM 9 C5 UNL 1 1.153 -2.646 1.591 1.00 0.00 C +HETATM 10 C6 UNL 1 1.584 -2.716 2.929 1.00 0.00 C +HETATM 11 C7 UNL 1 2.699 -1.973 3.335 1.00 0.00 C +HETATM 12 C8 UNL 1 3.352 -1.108 2.445 1.00 0.00 C +HETATM 13 C9 UNL 1 2.958 -1.000 1.090 1.00 0.00 C +HETATM 14 C10 UNL 1 1.907 -1.851 0.671 1.00 0.00 C +HETATM 15 O4 UNL 1 1.481 -1.920 -0.637 1.00 0.00 O +HETATM 16 C11 UNL 1 2.410 -2.549 -1.546 1.00 0.00 C +HETATM 17 C12 UNL 1 1.861 -2.320 -2.948 1.00 0.00 C +HETATM 18 O5 UNL 1 2.718 -1.580 -3.831 1.00 0.00 O +HETATM 19 C13 UNL 1 2.972 -0.213 -3.481 1.00 0.00 C +HETATM 20 C14 UNL 1 1.782 0.646 -3.041 1.00 0.00 C +HETATM 21 O6 UNL 1 1.481 0.504 -1.627 1.00 0.00 O +HETATM 22 C15 UNL 1 1.992 1.540 -0.885 1.00 0.00 C +HETATM 23 C16 UNL 1 3.198 1.318 -0.189 1.00 0.00 C +HETATM 24 C17 UNL 1 3.747 -0.051 0.195 1.00 0.00 C +HETATM 25 C18 UNL 1 4.034 2.440 -0.027 1.00 0.00 C +HETATM 26 C19 UNL 1 3.608 3.725 -0.433 1.00 0.00 C +HETATM 27 C20 UNL 1 2.288 3.936 -0.858 1.00 0.00 C +HETATM 28 C21 UNL 1 1.435 2.842 -1.042 1.00 0.00 C +HETATM 29 C22 UNL 1 0.010 3.087 -1.505 1.00 0.00 C +HETATM 30 C23 UNL 1 -1.088 2.851 -0.471 1.00 0.00 C +HETATM 31 C24 UNL 1 -1.920 1.716 -0.487 1.00 0.00 C +HETATM 32 C25 UNL 1 -2.859 1.447 0.548 1.00 0.00 C +HETATM 33 C26 UNL 1 -3.689 0.178 0.616 1.00 0.00 C +HETATM 34 C27 UNL 1 -3.137 -1.104 1.235 1.00 0.00 C +HETATM 35 C28 UNL 1 -3.919 -1.787 2.185 1.00 0.00 C +HETATM 36 C29 UNL 1 -1.976 -1.771 0.785 1.00 0.00 C +HETATM 37 O7 UNL 1 -1.431 -1.449 -0.436 1.00 0.00 O +HETATM 38 C30 UNL 1 -2.129 -2.154 -1.477 1.00 0.00 C +HETATM 39 C31 UNL 1 -1.711 -1.614 -2.865 1.00 0.00 C +HETATM 40 O8 UNL 1 -2.786 -1.089 -3.680 1.00 0.00 O +HETATM 41 C32 UNL 1 -3.529 -0.006 -3.103 1.00 0.00 C +HETATM 42 C33 UNL 1 -2.707 1.212 -2.648 1.00 0.00 C +HETATM 43 O9 UNL 1 -1.846 0.861 -1.559 1.00 0.00 O +HETATM 44 C34 UNL 1 -3.094 2.466 1.483 1.00 0.00 C +HETATM 45 C35 UNL 1 -2.393 3.678 1.405 1.00 0.00 C +HETATM 46 C36 UNL 1 -1.358 3.854 0.481 1.00 0.00 C +HETATM 47 S2 UNL 1 -3.029 5.103 2.364 1.00 0.00 S +HETATM 48 O10 UNL 1 -4.484 4.965 2.236 1.00 0.00 O +HETATM 49 O11 UNL 1 -2.480 6.257 1.663 1.00 0.00 O +HETATM 50 O12 UNL 1 -2.487 4.880 3.696 1.00 0.00 O1- +HETATM 51 S3 UNL 1 4.852 5.003 -0.790 1.00 0.00 S +HETATM 52 O13 UNL 1 6.021 4.214 -1.191 1.00 0.00 O +HETATM 53 O14 UNL 1 4.251 5.775 -1.882 1.00 0.00 O +HETATM 54 O15 UNL 1 4.999 5.723 0.462 1.00 0.00 O1- +HETATM 55 S4 UNL 1 3.388 -2.184 5.012 1.00 0.00 S +HETATM 56 O16 UNL 1 2.996 -3.544 5.372 1.00 0.00 O +HETATM 57 O17 UNL 1 4.832 -2.002 4.803 1.00 0.00 O +HETATM 58 O18 UNL 1 2.727 -1.113 5.768 1.00 0.00 O1- +HETATM 59 H1 UNL 1 -1.894 -4.445 2.900 1.00 0.00 H +HETATM 60 H2 UNL 1 -0.018 -3.648 0.044 1.00 0.00 H +HETATM 61 H3 UNL 1 0.041 -4.460 1.572 1.00 0.00 H +HETATM 62 H4 UNL 1 1.070 -3.345 3.668 1.00 0.00 H +HETATM 63 H5 UNL 1 4.194 -0.522 2.827 1.00 0.00 H +HETATM 64 H6 UNL 1 2.526 -3.613 -1.297 1.00 0.00 H +HETATM 65 H7 UNL 1 3.385 -2.083 -1.471 1.00 0.00 H +HETATM 66 H8 UNL 1 1.664 -3.269 -3.438 1.00 0.00 H +HETATM 67 H9 UNL 1 0.902 -1.803 -2.888 1.00 0.00 H +HETATM 68 H10 UNL 1 3.385 0.230 -4.396 1.00 0.00 H +HETATM 69 H11 UNL 1 3.791 -0.195 -2.769 1.00 0.00 H +HETATM 70 H12 UNL 1 1.971 1.707 -3.300 1.00 0.00 H +HETATM 71 H13 UNL 1 0.886 0.345 -3.581 1.00 0.00 H +HETATM 72 H14 UNL 1 4.108 -0.551 -0.690 1.00 0.00 H +HETATM 73 H15 UNL 1 4.699 0.123 0.726 1.00 0.00 H +HETATM 74 H16 UNL 1 5.055 2.321 0.329 1.00 0.00 H +HETATM 75 H17 UNL 1 1.951 4.934 -1.096 1.00 0.00 H +HETATM 76 H18 UNL 1 -0.096 4.117 -1.868 1.00 0.00 H +HETATM 77 H19 UNL 1 -0.180 2.486 -2.406 1.00 0.00 H +HETATM 78 H20 UNL 1 -4.047 -0.063 -0.384 1.00 0.00 H +HETATM 79 H21 UNL 1 -4.598 0.441 1.159 1.00 0.00 H +HETATM 80 H22 UNL 1 -4.886 -1.414 2.471 1.00 0.00 H +HETATM 81 H23 UNL 1 -3.216 -2.093 -1.352 1.00 0.00 H +HETATM 82 H24 UNL 1 -1.827 -3.218 -1.422 1.00 0.00 H +HETATM 83 H25 UNL 1 -1.316 -2.458 -3.436 1.00 0.00 H +HETATM 84 H26 UNL 1 -0.906 -0.880 -2.818 1.00 0.00 H +HETATM 85 H27 UNL 1 -4.216 0.322 -3.886 1.00 0.00 H +HETATM 86 H28 UNL 1 -4.168 -0.405 -2.312 1.00 0.00 H +HETATM 87 H29 UNL 1 -2.081 1.547 -3.473 1.00 0.00 H +HETATM 88 H30 UNL 1 -3.404 2.020 -2.388 1.00 0.00 H +HETATM 89 H31 UNL 1 -3.865 2.363 2.243 1.00 0.00 H +HETATM 90 H32 UNL 1 -0.794 4.775 0.488 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 4 +CONECT 2 5 +CONECT 5 6 6 35 +CONECT 6 7 59 +CONECT 7 8 36 36 +CONECT 8 9 60 61 +CONECT 9 10 14 14 +CONECT 10 11 11 62 +CONECT 11 12 55 +CONECT 12 13 13 63 +CONECT 13 14 24 +CONECT 14 15 +CONECT 15 16 +CONECT 16 17 64 65 +CONECT 17 18 66 67 +CONECT 18 19 +CONECT 19 20 68 69 +CONECT 20 21 70 71 +CONECT 21 22 +CONECT 22 23 28 28 +CONECT 23 24 25 25 +CONECT 24 72 73 +CONECT 25 26 74 +CONECT 26 27 27 51 +CONECT 27 28 75 +CONECT 28 29 +CONECT 29 30 76 77 +CONECT 30 31 31 46 +CONECT 31 32 43 +CONECT 32 33 44 44 +CONECT 33 34 78 79 +CONECT 34 35 35 36 +CONECT 35 80 +CONECT 36 37 +CONECT 37 38 +CONECT 38 39 81 82 +CONECT 39 40 83 84 +CONECT 40 41 +CONECT 41 42 85 86 +CONECT 42 43 87 88 +CONECT 44 45 89 +CONECT 45 46 46 47 +CONECT 46 90 +CONECT 47 48 48 49 49 +CONECT 47 50 +CONECT 51 52 52 53 53 +CONECT 51 54 +CONECT 55 56 56 57 57 +CONECT 55 58 +END diff --git a/structures_3d/HCERWCFJXPUQGC-UHFFFAOYSA-J.sdf b/structures_3d/HCERWCFJXPUQGC-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b2508b3ea7811e53c7f0a3d7e955898d00acef05 --- /dev/null +++ b/structures_3d/HCERWCFJXPUQGC-UHFFFAOYSA-J.sdf @@ -0,0 +1,192 @@ + + RDKit 3D + + 90 96 0 0 0 0 0 0 0 0999 V2000 + -5.9009 -3.9651 2.7246 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7182 -4.0641 3.5793 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0987 -5.3902 3.5992 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8646 -3.4327 4.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4935 -3.0190 2.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2270 -3.5240 2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4321 -2.8914 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0641 -3.4595 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1535 -2.6457 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5841 -2.7162 2.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6987 -1.9731 3.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3522 -1.1076 2.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9580 -1.0002 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9073 -1.8514 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4813 -1.9199 -0.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4098 -2.5488 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8607 -2.3203 -2.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7175 -1.5796 -3.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9719 -0.2125 -3.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7825 0.6460 -3.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4815 0.5042 -1.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9917 1.5402 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1975 1.3177 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7472 -0.0511 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0337 2.4403 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6076 3.7248 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2877 3.9363 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4346 2.8420 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0104 3.0874 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0884 2.8514 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9204 1.7161 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8590 1.4467 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6887 0.1777 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1367 -1.1044 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9190 -1.7867 2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9759 -1.7706 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4307 -1.4489 -0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1291 -2.1544 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7107 -1.6144 -2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7860 -1.0894 -3.6802 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5291 -0.0059 -3.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7067 1.2119 -2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8456 0.8614 -1.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0944 2.4658 1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3930 3.6783 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3582 3.8538 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0290 5.1035 2.3642 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4844 4.9653 2.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4801 6.2567 1.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4867 4.8801 3.6959 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8524 5.0033 -0.7903 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0214 4.2137 -1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2507 5.7748 -1.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9995 5.7232 0.4623 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3877 -2.1836 5.0118 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9957 -3.5438 5.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8318 -2.0021 4.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7270 -1.1127 5.7685 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8942 -4.4451 2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0182 -3.6483 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0410 -4.4601 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0695 -3.3449 3.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1936 -0.5220 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5255 -3.6125 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3851 -2.0834 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6640 -3.2690 -3.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9022 -1.8026 -2.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3849 0.2300 -4.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7910 -0.1953 -2.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9714 1.7070 -3.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8865 0.3454 -3.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1078 -0.5508 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6992 0.1230 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0552 2.3211 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9512 4.9339 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0957 4.1174 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1796 2.4856 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0468 -0.0627 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5979 0.4406 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8861 -1.4135 2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2163 -2.0929 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8274 -3.2184 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3163 -2.4578 -3.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9058 -0.8801 -2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2160 0.3223 -3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1684 -0.4052 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0814 1.5466 -3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4037 2.0203 -2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8655 2.3630 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7935 4.7748 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 23 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 2 0 + 34 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 32 44 2 0 + 44 45 1 0 + 45 46 2 0 + 45 47 1 0 + 47 48 2 0 + 47 49 2 0 + 47 50 1 0 + 26 51 1 0 + 51 52 2 0 + 51 53 2 0 + 51 54 1 0 + 11 55 1 0 + 55 56 2 0 + 55 57 2 0 + 55 58 1 0 + 35 5 1 0 + 36 7 2 0 + 14 9 2 0 + 28 22 2 0 + 46 30 1 0 + 24 13 1 0 + 43 31 1 0 + 6 59 1 0 + 8 60 1 0 + 8 61 1 0 + 10 62 1 0 + 12 63 1 0 + 16 64 1 0 + 16 65 1 0 + 17 66 1 0 + 17 67 1 0 + 19 68 1 0 + 19 69 1 0 + 20 70 1 0 + 20 71 1 0 + 24 72 1 0 + 24 73 1 0 + 25 74 1 0 + 27 75 1 0 + 29 76 1 0 + 29 77 1 0 + 33 78 1 0 + 33 79 1 0 + 35 80 1 0 + 38 81 1 0 + 38 82 1 0 + 39 83 1 0 + 39 84 1 0 + 41 85 1 0 + 41 86 1 0 + 42 87 1 0 + 42 88 1 0 + 44 89 1 0 + 46 90 1 0 +M CHG 4 1 -1 50 -1 54 -1 58 -1 +M END diff --git a/structures_3d/HCERWCFJXPUQGC-UHFFFAOYSA-J.xyz b/structures_3d/HCERWCFJXPUQGC-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..36414138b50ed10aa3a437a32105facacad26cb0 --- /dev/null +++ b/structures_3d/HCERWCFJXPUQGC-UHFFFAOYSA-J.xyz @@ -0,0 +1,92 @@ +90 + +O -5.900948 -3.965093 2.724626 +S -4.718237 -4.064077 3.579326 +O -4.098722 -5.390228 3.599174 +O -4.864615 -3.432671 4.885382 +C -3.493454 -3.019027 2.712287 +C -2.227001 -3.524010 2.425622 +C -1.432059 -2.891387 1.462579 +C -0.064081 -3.459519 1.128840 +C 1.153476 -2.645672 1.590743 +C 1.584131 -2.716215 2.928718 +C 2.698683 -1.973053 3.335196 +C 3.352179 -1.107556 2.444808 +C 2.958004 -1.000239 1.089543 +C 1.907273 -1.851379 0.670961 +O 1.481324 -1.919884 -0.637286 +C 2.409809 -2.548796 -1.546311 +C 1.860718 -2.320257 -2.948480 +O 2.717513 -1.579581 -3.831031 +C 2.971854 -0.212515 -3.480781 +C 1.782472 0.646012 -3.041351 +O 1.481475 0.504241 -1.626678 +C 1.991726 1.540245 -0.885035 +C 3.197527 1.317739 -0.189494 +C 3.747155 -0.051062 0.195140 +C 4.033700 2.440343 -0.027173 +C 3.607604 3.724776 -0.432998 +C 2.287714 3.936274 -0.858455 +C 1.434629 2.842039 -1.041940 +C 0.010357 3.087412 -1.505140 +C -1.088433 2.851368 -0.470708 +C -1.920412 1.716095 -0.486839 +C -2.859015 1.446714 0.548153 +C -3.688668 0.177676 0.615722 +C -3.136703 -1.104438 1.235253 +C -3.918969 -1.786678 2.184868 +C -1.975850 -1.770630 0.784849 +O -1.430684 -1.448929 -0.436191 +C -2.129132 -2.154442 -1.476941 +C -1.710724 -1.614372 -2.864919 +O -2.786007 -1.089374 -3.680178 +C -3.529078 -0.005936 -3.102841 +C -2.706653 1.211936 -2.648146 +O -1.845565 0.861399 -1.559229 +C -3.094371 2.465751 1.483332 +C -2.393022 3.678295 1.404509 +C -1.358194 3.853756 0.481008 +S -3.029006 5.103498 2.364158 +O -4.484389 4.965331 2.236109 +O -2.480089 6.256710 1.662573 +O -2.486693 4.880112 3.695920 +S 4.852417 5.003348 -0.790308 +O 6.021362 4.213709 -1.191247 +O 4.250738 5.774774 -1.882374 +O 4.999479 5.723183 0.462268 +S 3.387678 -2.183598 5.011828 +O 2.995677 -3.543812 5.371856 +O 4.831819 -2.002124 4.803314 +O 2.726990 -1.112659 5.768491 +H -1.894206 -4.445057 2.900400 +H -0.018188 -3.648311 0.043597 +H 0.041031 -4.460096 1.572290 +H 1.069515 -3.344874 3.668279 +H 4.193636 -0.522047 2.827039 +H 2.525506 -3.612506 -1.296561 +H 3.385059 -2.083439 -1.471346 +H 1.664040 -3.268963 -3.438291 +H 0.902181 -1.802565 -2.887732 +H 3.384899 0.230026 -4.395674 +H 3.791037 -0.195288 -2.769210 +H 1.971357 1.707006 -3.300484 +H 0.886465 0.345408 -3.581086 +H 4.107813 -0.550844 -0.690413 +H 4.699230 0.122988 0.725925 +H 5.055216 2.321094 0.329268 +H 1.951247 4.933904 -1.096177 +H -0.095744 4.117397 -1.868187 +H -0.179644 2.485613 -2.405727 +H -4.046760 -0.062721 -0.383503 +H -4.597944 0.440594 1.158883 +H -4.886126 -1.413517 2.471168 +H -3.216265 -2.092852 -1.352383 +H -1.827394 -3.218364 -1.421646 +H -1.316332 -2.457789 -3.436105 +H -0.905766 -0.880118 -2.818457 +H -4.216019 0.322343 -3.886455 +H -4.168448 -0.405230 -2.311992 +H -2.081359 1.546608 -3.472919 +H -3.403739 2.020270 -2.388426 +H -3.865479 2.362967 2.242735 +H -0.793527 4.774840 0.488108 diff --git a/structures_3d/HCFDWZZGGLSKEP-UHFFFAOYSA-N.pdb b/structures_3d/HCFDWZZGGLSKEP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..338b17079e521f855f5d06a5259eb4a9620e0864 --- /dev/null +++ b/structures_3d/HCFDWZZGGLSKEP-UHFFFAOYSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 -0.890 -1.272 2.051 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.633 -0.638 0.665 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.961 0.866 0.567 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.533 1.598 1.623 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.815 2.960 1.481 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.534 3.615 0.285 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.971 2.911 -0.774 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.689 1.552 -0.634 1.00 0.00 C +HETATM 9 C9 UNL 1 -1.490 -1.481 -0.326 1.00 0.00 C +HETATM 10 C10 UNL 1 -2.831 -1.161 -0.576 1.00 0.00 C +HETATM 11 C11 UNL 1 -3.579 -1.962 -1.438 1.00 0.00 C +HETATM 12 C12 UNL 1 -2.987 -3.071 -2.024 1.00 0.00 C +HETATM 13 C13 UNL 1 -1.666 -3.341 -1.718 1.00 0.00 C +HETATM 14 N1 UNL 1 -0.919 -2.586 -0.885 1.00 0.00 N +HETATM 15 O1 UNL 1 0.756 -0.819 0.288 1.00 0.00 O +HETATM 16 C14 UNL 1 1.742 -0.305 1.177 1.00 0.00 C +HETATM 17 C15 UNL 1 3.161 -0.552 0.620 1.00 0.00 C +HETATM 18 N2 UNL 1 3.601 0.172 -0.587 1.00 0.00 N +HETATM 19 C16 UNL 1 3.471 1.619 -0.460 1.00 0.00 C +HETATM 20 C17 UNL 1 2.930 -0.308 -1.793 1.00 0.00 C +HETATM 21 H1 UNL 1 -1.956 -1.286 2.307 1.00 0.00 H +HETATM 22 H2 UNL 1 -0.372 -0.737 2.854 1.00 0.00 H +HETATM 23 H3 UNL 1 -0.525 -2.306 2.081 1.00 0.00 H +HETATM 24 H4 UNL 1 -1.772 1.128 2.573 1.00 0.00 H +HETATM 25 H5 UNL 1 -2.256 3.511 2.309 1.00 0.00 H +HETATM 26 H6 UNL 1 -1.754 4.674 0.179 1.00 0.00 H +HETATM 27 H7 UNL 1 -0.749 3.417 -1.710 1.00 0.00 H +HETATM 28 H8 UNL 1 -0.247 1.015 -1.473 1.00 0.00 H +HETATM 29 H9 UNL 1 -3.300 -0.299 -0.113 1.00 0.00 H +HETATM 30 H10 UNL 1 -4.617 -1.719 -1.647 1.00 0.00 H +HETATM 31 H11 UNL 1 -3.541 -3.713 -2.699 1.00 0.00 H +HETATM 32 H12 UNL 1 -1.155 -4.198 -2.145 1.00 0.00 H +HETATM 33 H13 UNL 1 1.585 0.760 1.373 1.00 0.00 H +HETATM 34 H14 UNL 1 1.681 -0.836 2.133 1.00 0.00 H +HETATM 35 H15 UNL 1 3.283 -1.628 0.439 1.00 0.00 H +HETATM 36 H16 UNL 1 3.874 -0.309 1.419 1.00 0.00 H +HETATM 37 H17 UNL 1 3.982 1.977 0.441 1.00 0.00 H +HETATM 38 H18 UNL 1 2.429 1.950 -0.422 1.00 0.00 H +HETATM 39 H19 UNL 1 3.951 2.119 -1.309 1.00 0.00 H +HETATM 40 H20 UNL 1 1.868 -0.048 -1.824 1.00 0.00 H +HETATM 41 H21 UNL 1 3.403 0.125 -2.682 1.00 0.00 H +HETATM 42 H22 UNL 1 3.026 -1.395 -1.889 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 9 15 +CONECT 3 4 4 8 +CONECT 4 5 24 +CONECT 5 6 6 25 +CONECT 6 7 26 +CONECT 7 8 8 27 +CONECT 8 28 +CONECT 9 10 10 14 +CONECT 10 11 29 +CONECT 11 12 12 30 +CONECT 12 13 31 +CONECT 13 14 14 32 +CONECT 15 16 +CONECT 16 17 33 34 +CONECT 17 18 35 36 +CONECT 18 19 20 +CONECT 19 37 38 39 +CONECT 20 40 41 42 +END diff --git a/structures_3d/HCFDWZZGGLSKEP-UHFFFAOYSA-N.sdf b/structures_3d/HCFDWZZGGLSKEP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fd4a07681431d755dd14bfe1a6bce4dd358930c8 --- /dev/null +++ b/structures_3d/HCFDWZZGGLSKEP-UHFFFAOYSA-N.sdf @@ -0,0 +1,90 @@ + + RDKit 3D + + 42 43 0 0 0 0 0 0 0 0999 V2000 + -0.8900 -1.2720 2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6333 -0.6378 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9614 0.8658 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5328 1.5976 1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8153 2.9598 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5344 3.6153 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9710 2.9112 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6887 1.5516 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4902 -1.4805 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8306 -1.1613 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5788 -1.9619 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9869 -3.0714 -2.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6662 -3.3406 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9190 -2.5856 -0.8845 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7558 -0.8191 0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7425 -0.3047 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1613 -0.5524 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6009 0.1722 -0.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4713 1.6194 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9296 -0.3077 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9564 -1.2860 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3721 -0.7370 2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5247 -2.3061 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7718 1.1283 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2561 3.5106 2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7544 4.6743 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7493 3.4169 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2473 1.0152 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2998 -0.2989 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6166 -1.7185 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5408 -3.7127 -2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1549 -4.1983 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5851 0.7600 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6810 -0.8358 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2826 -1.6285 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8743 -0.3093 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9820 1.9765 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4286 1.9505 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9508 2.1190 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8683 -0.0480 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4028 0.1247 -2.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0259 -1.3947 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 2 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 2 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 1 0 + 8 3 1 0 + 14 9 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 4 24 1 0 + 5 25 1 0 + 6 26 1 0 + 7 27 1 0 + 8 28 1 0 + 10 29 1 0 + 11 30 1 0 + 12 31 1 0 + 13 32 1 0 + 16 33 1 0 + 16 34 1 0 + 17 35 1 0 + 17 36 1 0 + 19 37 1 0 + 19 38 1 0 + 19 39 1 0 + 20 40 1 0 + 20 41 1 0 + 20 42 1 0 +M END diff --git a/structures_3d/HCFDWZZGGLSKEP-UHFFFAOYSA-N.xyz b/structures_3d/HCFDWZZGGLSKEP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..793ff91e1470f539219461909658264020856487 --- /dev/null +++ b/structures_3d/HCFDWZZGGLSKEP-UHFFFAOYSA-N.xyz @@ -0,0 +1,44 @@ +42 + +C -0.890016 -1.272026 2.050923 +C -0.633332 -0.637802 0.665496 +C -0.961423 0.865829 0.567221 +C -1.532839 1.597636 1.622517 +C -1.815310 2.959841 1.481050 +C -1.534371 3.615315 0.285118 +C -0.970964 2.911222 -0.773954 +C -0.688653 1.551630 -0.634134 +C -1.490184 -1.480531 -0.326477 +C -2.830595 -1.161298 -0.576499 +C -3.578823 -1.961950 -1.437564 +C -2.986912 -3.071445 -2.023765 +C -1.666219 -3.340582 -1.717802 +N -0.918973 -2.585616 -0.884547 +O 0.755845 -0.819136 0.288292 +C 1.742493 -0.304699 1.177359 +C 3.161321 -0.552444 0.620480 +N 3.600853 0.172203 -0.587036 +C 3.471300 1.619353 -0.459754 +C 2.929556 -0.307652 -1.792929 +H -1.956359 -1.285977 2.306593 +H -0.372146 -0.736998 2.854361 +H -0.524707 -2.306111 2.080866 +H -1.771842 1.128344 2.573018 +H -2.256056 3.510574 2.308551 +H -1.754431 4.674265 0.178855 +H -0.749297 3.416910 -1.710126 +H -0.247311 1.015198 -1.473336 +H -3.299782 -0.298877 -0.113306 +H -4.616550 -1.718515 -1.646594 +H -3.540799 -3.712713 -2.699382 +H -1.154890 -4.198309 -2.144805 +H 1.585107 0.760010 1.372632 +H 1.681049 -0.835813 2.132621 +H 3.282598 -1.628455 0.439107 +H 3.874281 -0.309338 1.419090 +H 3.981966 1.976511 0.441326 +H 2.428567 1.950478 -0.421590 +H 3.950842 2.118997 -1.309069 +H 1.868271 -0.048048 -1.824255 +H 3.402850 0.124735 -2.681951 +H 3.025886 -1.394717 -1.889409 diff --git a/structures_3d/HDLXPNDSLDLJHF-UHFFFAOYSA-N.pdb b/structures_3d/HDLXPNDSLDLJHF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..755a37ccae3d834ff0d8a8df310c26d7cfaecadf --- /dev/null +++ b/structures_3d/HDLXPNDSLDLJHF-UHFFFAOYSA-N.pdb @@ -0,0 +1,79 @@ +HETATM 1 C1 UNL 1 2.123 -1.515 1.082 1.00 0.00 C +HETATM 2 C2 UNL 1 0.835 -1.304 1.906 1.00 0.00 C +HETATM 3 O1 UNL 1 0.814 -0.006 2.503 1.00 0.00 O +HETATM 4 C3 UNL 1 -0.490 0.355 2.963 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.199 1.302 1.971 1.00 0.00 C +HETATM 6 N1 UNL 1 -1.714 0.649 0.742 1.00 0.00 N +HETATM 7 C5 UNL 1 -1.811 1.616 -0.376 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.451 2.162 -0.864 1.00 0.00 C +HETATM 9 O2 UNL 1 -0.163 3.420 -0.244 1.00 0.00 O +HETATM 10 C7 UNL 1 1.130 3.934 -0.599 1.00 0.00 C +HETATM 11 C8 UNL 1 2.275 3.194 0.102 1.00 0.00 C +HETATM 12 O3 UNL 1 2.638 2.050 -0.670 1.00 0.00 O +HETATM 13 C9 UNL 1 3.509 1.159 0.033 1.00 0.00 C +HETATM 14 C10 UNL 1 3.390 -0.245 -0.590 1.00 0.00 C +HETATM 15 N2 UNL 1 2.096 -0.872 -0.251 1.00 0.00 N +HETATM 16 C11 UNL 1 1.626 -1.763 -1.331 1.00 0.00 C +HETATM 17 C12 UNL 1 0.161 -2.187 -1.173 1.00 0.00 C +HETATM 18 O4 UNL 1 -0.332 -2.841 -2.347 1.00 0.00 O +HETATM 19 C13 UNL 1 -1.638 -3.409 -2.140 1.00 0.00 C +HETATM 20 C14 UNL 1 -2.729 -2.369 -1.836 1.00 0.00 C +HETATM 21 O5 UNL 1 -2.660 -1.973 -0.459 1.00 0.00 O +HETATM 22 C15 UNL 1 -3.557 -0.904 -0.152 1.00 0.00 C +HETATM 23 C16 UNL 1 -3.001 -0.039 1.006 1.00 0.00 C +HETATM 24 H1 UNL 1 2.952 -1.114 1.681 1.00 0.00 H +HETATM 25 H2 UNL 1 2.319 -2.590 0.973 1.00 0.00 H +HETATM 26 H3 UNL 1 -0.062 -1.463 1.311 1.00 0.00 H +HETATM 27 H4 UNL 1 0.823 -2.033 2.718 1.00 0.00 H +HETATM 28 H5 UNL 1 -1.091 -0.524 3.218 1.00 0.00 H +HETATM 29 H6 UNL 1 -0.334 0.907 3.896 1.00 0.00 H +HETATM 30 H7 UNL 1 -0.454 2.060 1.718 1.00 0.00 H +HETATM 31 H8 UNL 1 -2.016 1.826 2.484 1.00 0.00 H +HETATM 32 H9 UNL 1 -2.232 1.099 -1.242 1.00 0.00 H +HETATM 33 H10 UNL 1 -2.488 2.439 -0.116 1.00 0.00 H +HETATM 34 H11 UNL 1 -0.504 2.327 -1.947 1.00 0.00 H +HETATM 35 H12 UNL 1 0.329 1.425 -0.667 1.00 0.00 H +HETATM 36 H13 UNL 1 1.134 4.975 -0.263 1.00 0.00 H +HETATM 37 H14 UNL 1 1.243 3.928 -1.687 1.00 0.00 H +HETATM 38 H15 UNL 1 3.153 3.844 0.167 1.00 0.00 H +HETATM 39 H16 UNL 1 1.959 2.895 1.107 1.00 0.00 H +HETATM 40 H17 UNL 1 3.276 1.135 1.103 1.00 0.00 H +HETATM 41 H18 UNL 1 4.531 1.532 -0.087 1.00 0.00 H +HETATM 42 H19 UNL 1 4.223 -0.882 -0.274 1.00 0.00 H +HETATM 43 H20 UNL 1 3.474 -0.118 -1.675 1.00 0.00 H +HETATM 44 H21 UNL 1 1.695 -1.236 -2.291 1.00 0.00 H +HETATM 45 H22 UNL 1 2.266 -2.647 -1.430 1.00 0.00 H +HETATM 46 H23 UNL 1 0.061 -2.872 -0.325 1.00 0.00 H +HETATM 47 H24 UNL 1 -0.427 -1.282 -1.010 1.00 0.00 H +HETATM 48 H25 UNL 1 -1.892 -3.922 -3.074 1.00 0.00 H +HETATM 49 H26 UNL 1 -1.576 -4.164 -1.346 1.00 0.00 H +HETATM 50 H27 UNL 1 -3.717 -2.806 -2.014 1.00 0.00 H +HETATM 51 H28 UNL 1 -2.590 -1.492 -2.478 1.00 0.00 H +HETATM 52 H29 UNL 1 -3.769 -0.290 -1.032 1.00 0.00 H +HETATM 53 H30 UNL 1 -4.509 -1.351 0.159 1.00 0.00 H +HETATM 54 H31 UNL 1 -3.765 0.696 1.290 1.00 0.00 H +HETATM 55 H32 UNL 1 -2.866 -0.715 1.857 1.00 0.00 H +CONECT 1 2 15 24 25 +CONECT 2 3 26 27 +CONECT 3 4 +CONECT 4 5 28 29 +CONECT 5 6 30 31 +CONECT 6 7 23 +CONECT 7 8 32 33 +CONECT 8 9 34 35 +CONECT 9 10 +CONECT 10 11 36 37 +CONECT 11 12 38 39 +CONECT 12 13 +CONECT 13 14 40 41 +CONECT 14 15 42 43 +CONECT 15 16 +CONECT 16 17 44 45 +CONECT 17 18 46 47 +CONECT 18 19 +CONECT 19 20 48 49 +CONECT 20 21 50 51 +CONECT 21 22 +CONECT 22 23 52 53 +CONECT 23 54 55 +END diff --git a/structures_3d/HDLXPNDSLDLJHF-UHFFFAOYSA-N.sdf b/structures_3d/HDLXPNDSLDLJHF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e977bdda902e88f957a87228f278531741130f42 --- /dev/null +++ b/structures_3d/HDLXPNDSLDLJHF-UHFFFAOYSA-N.sdf @@ -0,0 +1,116 @@ + + RDKit 3D + + 55 56 0 0 0 0 0 0 0 0999 V2000 + 2.1226 -1.5153 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8351 -1.3044 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8142 -0.0060 2.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4904 0.3546 2.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1986 1.3018 1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7137 0.6488 0.7423 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8107 1.6164 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4508 2.1618 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1629 3.4205 -0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1297 3.9344 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2751 3.1943 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6382 2.0504 -0.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5087 1.1592 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3897 -0.2447 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0962 -0.8724 -0.2513 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6263 -1.7626 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1613 -2.1868 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3316 -2.8410 -2.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6385 -3.4085 -2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7292 -2.3691 -1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6599 -1.9733 -0.4594 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5575 -0.9036 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0013 -0.0394 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9520 -1.1144 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3191 -2.5904 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0619 -1.4635 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8229 -2.0333 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0913 -0.5242 3.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3340 0.9073 3.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4540 2.0601 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0161 1.8257 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2319 1.0993 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4878 2.4390 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5038 2.3275 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3287 1.4254 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1340 4.9746 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2434 3.9278 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1531 3.8438 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9591 2.8948 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2763 1.1347 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5315 1.5321 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2234 -0.8822 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4738 -0.1182 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6949 -1.2362 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2661 -2.6470 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0610 -2.8724 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4270 -1.2815 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8922 -3.9218 -3.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5761 -4.1636 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7167 -2.8064 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5903 -1.4915 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7689 -0.2901 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5092 -1.3508 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7646 0.6958 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8661 -0.7155 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 15 1 1 0 + 23 6 1 0 + 1 24 1 0 + 1 25 1 0 + 2 26 1 0 + 2 27 1 0 + 4 28 1 0 + 4 29 1 0 + 5 30 1 0 + 5 31 1 0 + 7 32 1 0 + 7 33 1 0 + 8 34 1 0 + 8 35 1 0 + 10 36 1 0 + 10 37 1 0 + 11 38 1 0 + 11 39 1 0 + 13 40 1 0 + 13 41 1 0 + 14 42 1 0 + 14 43 1 0 + 16 44 1 0 + 16 45 1 0 + 17 46 1 0 + 17 47 1 0 + 19 48 1 0 + 19 49 1 0 + 20 50 1 0 + 20 51 1 0 + 22 52 1 0 + 22 53 1 0 + 23 54 1 0 + 23 55 1 0 +M END diff --git a/structures_3d/HDLXPNDSLDLJHF-UHFFFAOYSA-N.xyz b/structures_3d/HDLXPNDSLDLJHF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..85c9b04a8883f38c5c3572b5adb2a467e6239793 --- /dev/null +++ b/structures_3d/HDLXPNDSLDLJHF-UHFFFAOYSA-N.xyz @@ -0,0 +1,57 @@ +55 + +C 2.122619 -1.515296 1.081790 +C 0.835140 -1.304404 1.905899 +O 0.814208 -0.005955 2.502759 +C -0.490438 0.354648 2.962802 +C -1.198583 1.301765 1.971253 +N -1.713695 0.648826 0.742273 +C -1.810697 1.616449 -0.375727 +C -0.450766 2.161751 -0.864444 +O -0.162936 3.420488 -0.244052 +C 1.129660 3.934405 -0.598552 +C 2.275110 3.194340 0.101904 +O 2.638167 2.050350 -0.670160 +C 3.508719 1.159199 0.033273 +C 3.389745 -0.244685 -0.590212 +N 2.096175 -0.872379 -0.251331 +C 1.626335 -1.762641 -1.331153 +C 0.161329 -2.186799 -1.172613 +O -0.331627 -2.841014 -2.347055 +C -1.638467 -3.408518 -2.139922 +C -2.729188 -2.369105 -1.835879 +O -2.659862 -1.973264 -0.459447 +C -3.557459 -0.903593 -0.151785 +C -3.001274 -0.039355 1.005780 +H 2.951964 -1.114404 1.680770 +H 2.319145 -2.590422 0.973327 +H -0.061862 -1.463481 1.310501 +H 0.822926 -2.033319 2.718085 +H -1.091302 -0.524226 3.217549 +H -0.333950 0.907283 3.895655 +H -0.454010 2.060130 1.718313 +H -2.016093 1.825656 2.484207 +H -2.231860 1.099286 -1.242056 +H -2.487797 2.439035 -0.115818 +H -0.503789 2.327494 -1.947132 +H 0.328688 1.425442 -0.667056 +H 1.133971 4.974648 -0.262999 +H 1.243433 3.927819 -1.687077 +H 3.153144 3.843759 0.167341 +H 1.959146 2.894751 1.106760 +H 3.276350 1.134651 1.102985 +H 4.531457 1.532087 -0.086546 +H 4.223385 -0.882162 -0.273837 +H 3.473819 -0.118216 -1.675424 +H 1.694874 -1.236174 -2.290940 +H 2.266119 -2.647045 -1.429722 +H 0.061028 -2.872396 -0.324753 +H -0.426996 -1.281544 -1.009501 +H -1.892161 -3.921753 -3.073612 +H -1.576108 -4.163606 -1.346218 +H -3.716666 -2.806411 -2.013899 +H -2.590312 -1.491544 -2.478084 +H -3.768891 -0.290099 -1.032452 +H -4.509228 -1.350774 0.158837 +H -3.764574 0.695793 1.290322 +H -2.866062 -0.715470 1.857069 diff --git a/structures_3d/HDQFCOCYZDPBTO-UHFFFAOYSA-N.pdb b/structures_3d/HDQFCOCYZDPBTO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..33e86a929d1c1aaaf319df1c46124e5d06c6cdb1 --- /dev/null +++ b/structures_3d/HDQFCOCYZDPBTO-UHFFFAOYSA-N.pdb @@ -0,0 +1,115 @@ +HETATM 1 C1 UNL 1 -7.836 3.511 -2.023 1.00 0.00 C +HETATM 2 C2 UNL 1 -6.350 3.205 -2.108 1.00 0.00 C +HETATM 3 O1 UNL 1 -5.809 2.911 -0.818 1.00 0.00 O +HETATM 4 C3 UNL 1 -5.938 1.651 -0.307 1.00 0.00 C +HETATM 5 C4 UNL 1 -5.440 1.520 0.994 1.00 0.00 C +HETATM 6 C5 UNL 1 -5.482 0.291 1.664 1.00 0.00 C +HETATM 7 C6 UNL 1 -6.040 -0.808 1.003 1.00 0.00 C +HETATM 8 C7 UNL 1 -6.550 -0.687 -0.295 1.00 0.00 C +HETATM 9 C8 UNL 1 -6.489 0.543 -0.951 1.00 0.00 C +HETATM 10 O2 UNL 1 -7.046 -1.854 -0.804 1.00 0.00 O +HETATM 11 C9 UNL 1 -7.861 -1.801 -1.978 1.00 0.00 C +HETATM 12 C10 UNL 1 -7.020 -2.040 -3.219 1.00 0.00 C +HETATM 13 C11 UNL 1 -4.904 0.148 3.044 1.00 0.00 C +HETATM 14 N1 UNL 1 -3.459 -0.197 2.960 1.00 0.00 N1+ +HETATM 15 C12 UNL 1 -2.534 0.789 2.936 1.00 0.00 C +HETATM 16 C13 UNL 1 -1.175 0.487 2.839 1.00 0.00 C +HETATM 17 C14 UNL 1 -0.744 -0.843 2.759 1.00 0.00 C +HETATM 18 C15 UNL 1 -1.731 -1.835 2.788 1.00 0.00 C +HETATM 19 C16 UNL 1 -3.080 -1.492 2.890 1.00 0.00 C +HETATM 20 C17 UNL 1 0.688 -1.181 2.640 1.00 0.00 C +HETATM 21 C18 UNL 1 1.638 -0.670 3.532 1.00 0.00 C +HETATM 22 C19 UNL 1 2.989 -0.992 3.393 1.00 0.00 C +HETATM 23 N2 UNL 1 3.405 -1.800 2.394 1.00 0.00 N1+ +HETATM 24 C20 UNL 1 2.515 -2.316 1.515 1.00 0.00 C +HETATM 25 C21 UNL 1 1.156 -2.021 1.623 1.00 0.00 C +HETATM 26 C22 UNL 1 4.852 -2.116 2.246 1.00 0.00 C +HETATM 27 C23 UNL 1 5.450 -1.306 1.130 1.00 0.00 C +HETATM 28 C24 UNL 1 5.711 0.060 1.293 1.00 0.00 C +HETATM 29 C25 UNL 1 6.244 0.821 0.248 1.00 0.00 C +HETATM 30 O3 UNL 1 6.427 2.139 0.562 1.00 0.00 O +HETATM 31 C26 UNL 1 7.242 2.943 -0.296 1.00 0.00 C +HETATM 32 C27 UNL 1 6.381 3.680 -1.307 1.00 0.00 C +HETATM 33 C28 UNL 1 6.508 0.220 -0.983 1.00 0.00 C +HETATM 34 C29 UNL 1 6.258 -1.141 -1.164 1.00 0.00 C +HETATM 35 C30 UNL 1 5.735 -1.895 -0.108 1.00 0.00 C +HETATM 36 O4 UNL 1 6.463 -1.864 -2.304 1.00 0.00 O +HETATM 37 C31 UNL 1 7.063 -1.235 -3.438 1.00 0.00 C +HETATM 38 C32 UNL 1 8.577 -1.214 -3.317 1.00 0.00 C +HETATM 39 H1 UNL 1 -8.223 3.819 -2.999 1.00 0.00 H +HETATM 40 H2 UNL 1 -8.406 2.641 -1.683 1.00 0.00 H +HETATM 41 H3 UNL 1 -8.021 4.314 -1.302 1.00 0.00 H +HETATM 42 H4 UNL 1 -5.833 4.105 -2.460 1.00 0.00 H +HETATM 43 H5 UNL 1 -6.123 2.424 -2.841 1.00 0.00 H +HETATM 44 H6 UNL 1 -5.030 2.408 1.472 1.00 0.00 H +HETATM 45 H7 UNL 1 -6.109 -1.782 1.487 1.00 0.00 H +HETATM 46 H8 UNL 1 -6.866 0.633 -1.961 1.00 0.00 H +HETATM 47 H9 UNL 1 -8.449 -0.879 -2.042 1.00 0.00 H +HETATM 48 H10 UNL 1 -8.587 -2.617 -1.888 1.00 0.00 H +HETATM 49 H11 UNL 1 -7.648 -2.061 -4.113 1.00 0.00 H +HETATM 50 H12 UNL 1 -6.485 -2.992 -3.141 1.00 0.00 H +HETATM 51 H13 UNL 1 -6.261 -1.261 -3.344 1.00 0.00 H +HETATM 52 H14 UNL 1 -5.003 1.074 3.622 1.00 0.00 H +HETATM 53 H15 UNL 1 -5.409 -0.640 3.615 1.00 0.00 H +HETATM 54 H16 UNL 1 -2.887 1.816 2.985 1.00 0.00 H +HETATM 55 H17 UNL 1 -0.461 1.309 2.804 1.00 0.00 H +HETATM 56 H18 UNL 1 -1.465 -2.890 2.738 1.00 0.00 H +HETATM 57 H19 UNL 1 -3.860 -2.249 2.909 1.00 0.00 H +HETATM 58 H20 UNL 1 1.340 -0.018 4.352 1.00 0.00 H +HETATM 59 H21 UNL 1 3.740 -0.600 4.074 1.00 0.00 H +HETATM 60 H22 UNL 1 2.900 -2.955 0.724 1.00 0.00 H +HETATM 61 H23 UNL 1 0.474 -2.440 0.884 1.00 0.00 H +HETATM 62 H24 UNL 1 4.931 -3.195 2.063 1.00 0.00 H +HETATM 63 H25 UNL 1 5.360 -1.911 3.195 1.00 0.00 H +HETATM 64 H26 UNL 1 5.522 0.560 2.241 1.00 0.00 H +HETATM 65 H27 UNL 1 8.048 2.372 -0.770 1.00 0.00 H +HETATM 66 H28 UNL 1 7.732 3.682 0.348 1.00 0.00 H +HETATM 67 H29 UNL 1 5.851 2.984 -1.964 1.00 0.00 H +HETATM 68 H30 UNL 1 5.618 4.277 -0.797 1.00 0.00 H +HETATM 69 H31 UNL 1 6.993 4.344 -1.924 1.00 0.00 H +HETATM 70 H32 UNL 1 6.903 0.812 -1.799 1.00 0.00 H +HETATM 71 H33 UNL 1 5.564 -2.958 -0.278 1.00 0.00 H +HETATM 72 H34 UNL 1 6.643 -0.242 -3.633 1.00 0.00 H +HETATM 73 H35 UNL 1 6.796 -1.848 -4.306 1.00 0.00 H +HETATM 74 H36 UNL 1 8.962 -2.226 -3.150 1.00 0.00 H +HETATM 75 H37 UNL 1 9.032 -0.810 -4.226 1.00 0.00 H +HETATM 76 H38 UNL 1 8.904 -0.607 -2.467 1.00 0.00 H +CONECT 1 2 39 40 41 +CONECT 2 3 42 43 +CONECT 3 4 +CONECT 4 5 9 9 +CONECT 5 6 6 44 +CONECT 6 7 13 +CONECT 7 8 8 45 +CONECT 8 9 10 +CONECT 9 46 +CONECT 10 11 +CONECT 11 12 47 48 +CONECT 12 49 50 51 +CONECT 13 14 52 53 +CONECT 14 15 15 19 +CONECT 15 16 54 +CONECT 16 17 17 55 +CONECT 17 18 20 +CONECT 18 19 19 56 +CONECT 19 57 +CONECT 20 21 21 25 +CONECT 21 22 58 +CONECT 22 23 23 59 +CONECT 23 24 26 +CONECT 24 25 25 60 +CONECT 25 61 +CONECT 26 27 62 63 +CONECT 27 28 28 35 +CONECT 28 29 64 +CONECT 29 30 33 33 +CONECT 30 31 +CONECT 31 32 65 66 +CONECT 32 67 68 69 +CONECT 33 34 70 +CONECT 34 35 35 36 +CONECT 35 71 +CONECT 36 37 +CONECT 37 38 72 73 +CONECT 38 74 75 76 +END diff --git a/structures_3d/HDQFCOCYZDPBTO-UHFFFAOYSA-N.sdf b/structures_3d/HDQFCOCYZDPBTO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0e809a7d35fa13e3db1ba0c386252670c1080814 --- /dev/null +++ b/structures_3d/HDQFCOCYZDPBTO-UHFFFAOYSA-N.sdf @@ -0,0 +1,161 @@ + + RDKit 3D + + 76 79 0 0 0 0 0 0 0 0999 V2000 + -7.8358 3.5109 -2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3505 3.2049 -2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8090 2.9111 -0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9379 1.6511 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4402 1.5197 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4817 0.2912 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0405 -0.8085 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5497 -0.6874 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4890 0.5427 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0462 -1.8538 -0.8038 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8611 -1.8010 -1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0199 -2.0395 -3.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9042 0.1476 3.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4588 -0.1966 2.9598 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5339 0.7888 2.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1752 0.4867 2.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7442 -0.8425 2.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7310 -1.8345 2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0800 -1.4924 2.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6878 -1.1812 2.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6379 -0.6699 3.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9887 -0.9916 3.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4050 -1.8002 2.3935 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5155 -2.3164 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1564 -2.0206 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8522 -2.1162 2.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4504 -1.3062 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7112 0.0596 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2442 0.8214 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4268 2.1386 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2417 2.9427 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3815 3.6796 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5083 0.2196 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2583 -1.1411 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7348 -1.8951 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4633 -1.8643 -2.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0634 -1.2346 -3.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5773 -1.2142 -3.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2230 3.8186 -2.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4059 2.6412 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0209 4.3135 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8331 4.1049 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1225 2.4240 -2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0300 2.4078 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1093 -1.7815 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8660 0.6330 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4491 -0.8788 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5872 -2.6170 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6482 -2.0612 -4.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4854 -2.9922 -3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2614 -1.2611 -3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0027 1.0740 3.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4090 -0.6405 3.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8872 1.8157 2.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4611 1.3088 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4646 -2.8897 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8602 -2.2491 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3399 -0.0184 4.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7400 -0.5996 4.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8999 -2.9549 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4736 -2.4400 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9306 -3.1946 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3598 -1.9106 3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5215 0.5602 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0479 2.3720 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7325 3.6819 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8510 2.9839 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6183 4.2768 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9933 4.3440 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9028 0.8116 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5636 -2.9577 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6431 -0.2423 -3.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7960 -1.8480 -4.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9617 -2.2259 -3.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0319 -0.8104 -4.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9037 -0.6067 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 6 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 17 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 23 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 29 33 2 0 + 33 34 1 0 + 34 35 2 0 + 34 36 1 0 + 36 37 1 0 + 37 38 1 0 + 9 4 2 0 + 19 14 1 0 + 25 20 1 0 + 35 27 1 0 + 1 39 1 0 + 1 40 1 0 + 1 41 1 0 + 2 42 1 0 + 2 43 1 0 + 5 44 1 0 + 7 45 1 0 + 9 46 1 0 + 11 47 1 0 + 11 48 1 0 + 12 49 1 0 + 12 50 1 0 + 12 51 1 0 + 13 52 1 0 + 13 53 1 0 + 15 54 1 0 + 16 55 1 0 + 18 56 1 0 + 19 57 1 0 + 21 58 1 0 + 22 59 1 0 + 24 60 1 0 + 25 61 1 0 + 26 62 1 0 + 26 63 1 0 + 28 64 1 0 + 31 65 1 0 + 31 66 1 0 + 32 67 1 0 + 32 68 1 0 + 32 69 1 0 + 33 70 1 0 + 35 71 1 0 + 37 72 1 0 + 37 73 1 0 + 38 74 1 0 + 38 75 1 0 + 38 76 1 0 +M CHG 2 14 1 23 1 +M END diff --git a/structures_3d/HDQFCOCYZDPBTO-UHFFFAOYSA-N.xyz b/structures_3d/HDQFCOCYZDPBTO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c3060bcabedb6e91cd4b3a1a69a358c53b3efadf --- /dev/null +++ b/structures_3d/HDQFCOCYZDPBTO-UHFFFAOYSA-N.xyz @@ -0,0 +1,78 @@ +76 + +C -7.835802 3.510861 -2.023136 +C -6.350470 3.204865 -2.108338 +O -5.808985 2.911110 -0.818439 +C -5.937924 1.651126 -0.307266 +C -5.440156 1.519684 0.993838 +C -5.481711 0.291243 1.664198 +C -6.040451 -0.808470 1.002615 +C -6.549688 -0.687440 -0.294520 +C -6.489027 0.542735 -0.950777 +O -7.046162 -1.853821 -0.803835 +C -7.861055 -1.801050 -1.977604 +C -7.019855 -2.039525 -3.218764 +C -4.904209 0.147581 3.044164 +N -3.458843 -0.196562 2.959835 +C -2.533876 0.788824 2.936043 +C -1.175238 0.486691 2.838856 +C -0.744240 -0.842538 2.759437 +C -1.731023 -1.834545 2.788048 +C -3.079964 -1.492354 2.889712 +C 0.687846 -1.181185 2.639816 +C 1.637883 -0.669864 3.531525 +C 2.988745 -0.991602 3.393136 +N 3.405029 -1.800202 2.393541 +C 2.515465 -2.316444 1.515161 +C 1.156445 -2.020559 1.622573 +C 4.852181 -2.116201 2.245936 +C 5.450371 -1.306170 1.129922 +C 5.711164 0.059583 1.292791 +C 6.244232 0.821359 0.247826 +O 6.426812 2.138590 0.561642 +C 7.241668 2.942668 -0.295736 +C 6.381481 3.679625 -1.306882 +C 6.508314 0.219595 -0.983470 +C 6.258327 -1.141117 -1.164007 +C 5.734837 -1.895055 -0.107923 +O 6.463293 -1.864299 -2.304217 +C 7.063363 -1.234631 -3.438355 +C 8.577270 -1.214207 -3.316737 +H -8.223016 3.818638 -2.998681 +H -8.405935 2.641233 -1.683396 +H -8.020869 4.313507 -1.301643 +H -5.833067 4.104916 -2.459615 +H -6.122510 2.423992 -2.841431 +H -5.029983 2.407775 1.472213 +H -6.109295 -1.781546 1.486585 +H -6.865988 0.632981 -1.961088 +H -8.449108 -0.878839 -2.042451 +H -8.587242 -2.616951 -1.887677 +H -7.648209 -2.061228 -4.113480 +H -6.485433 -2.992158 -3.141316 +H -6.261436 -1.261133 -3.343693 +H -5.002730 1.074018 3.622035 +H -5.408996 -0.640461 3.615200 +H -2.887212 1.815694 2.984555 +H -0.461080 1.308807 2.804436 +H -1.464586 -2.889719 2.737947 +H -3.860223 -2.249064 2.908937 +H 1.339878 -0.018356 4.352383 +H 3.739969 -0.599630 4.074214 +H 2.899910 -2.954921 0.723507 +H 0.473576 -2.439999 0.884333 +H 4.930575 -3.194609 2.063119 +H 5.359757 -1.910601 3.195188 +H 5.521503 0.560159 2.240545 +H 8.047896 2.372005 -0.770132 +H 7.732450 3.681873 0.347536 +H 5.851033 2.983928 -1.963658 +H 5.618308 4.276825 -0.796906 +H 6.993301 4.343983 -1.923824 +H 6.902827 0.811594 -1.798913 +H 5.563588 -2.957731 -0.277822 +H 6.643055 -0.242260 -3.632769 +H 6.795955 -1.848019 -4.306350 +H 8.961717 -2.225904 -3.149768 +H 9.031888 -0.810376 -4.225894 +H 8.903681 -0.606721 -2.467478 diff --git a/structures_3d/HEDRZPFGACZZDS-MICDWDOJSA-N.pdb b/structures_3d/HEDRZPFGACZZDS-MICDWDOJSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a271f426f21c361733f2b57b9c04c9a188463026 --- /dev/null +++ b/structures_3d/HEDRZPFGACZZDS-MICDWDOJSA-N.pdb @@ -0,0 +1,7 @@ +HETATM 1 C1 UNL 1 0.000 -0.006 0.116 1.00 0.00 C +HETATM 2 CL1 UNL 1 -0.047 1.700 -0.361 1.00 0.00 CL +HETATM 3 CL2 UNL 1 -1.433 -0.859 -0.482 1.00 0.00 CL +HETATM 4 CL3 UNL 1 1.479 -0.778 -0.480 1.00 0.00 CL +HETATM 5 H1 UNL 1 0.000 -0.057 1.207 1.00 0.00 H +CONECT 1 2 3 4 5 +END diff --git a/structures_3d/HEDRZPFGACZZDS-MICDWDOJSA-N.sdf b/structures_3d/HEDRZPFGACZZDS-MICDWDOJSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..aef2b98e06e217f277aa64715dce800a8d966893 --- /dev/null +++ b/structures_3d/HEDRZPFGACZZDS-MICDWDOJSA-N.sdf @@ -0,0 +1,14 @@ + + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -0.0055 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0469 1.7001 -0.3612 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4327 -0.8590 -0.4823 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4790 -0.7782 -0.4797 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0005 -0.0574 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 +M END diff --git a/structures_3d/HEDRZPFGACZZDS-MICDWDOJSA-N.xyz b/structures_3d/HEDRZPFGACZZDS-MICDWDOJSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..705fe3225736fa3ff6e3fdfa6365392e5c4f2ca3 --- /dev/null +++ b/structures_3d/HEDRZPFGACZZDS-MICDWDOJSA-N.xyz @@ -0,0 +1,7 @@ +5 + +C 0.000047 -0.005503 0.115683 +Cl -0.046891 1.700140 -0.361154 +Cl -1.432661 -0.859033 -0.482339 +Cl 1.479016 -0.778160 -0.479672 +H 0.000490 -0.057443 1.207483 diff --git a/structures_3d/HELAFFZHUIFFAR-UHFFFAOYSA-N.pdb b/structures_3d/HELAFFZHUIFFAR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..640e634a33d6075fb93c9902f70792ee50859885 --- /dev/null +++ b/structures_3d/HELAFFZHUIFFAR-UHFFFAOYSA-N.pdb @@ -0,0 +1,125 @@ +HETATM 1 O1 UNL 1 -2.063 -1.654 -3.830 1.00 0.00 O +HETATM 2 C1 UNL 1 -2.269 -1.749 -2.488 1.00 0.00 C +HETATM 3 O2 UNL 1 -2.763 -2.766 -2.024 1.00 0.00 O +HETATM 4 C2 UNL 1 -1.855 -0.469 -1.772 1.00 0.00 C +HETATM 5 O3 UNL 1 -1.540 -0.533 -0.390 1.00 0.00 O +HETATM 6 C3 UNL 1 -2.605 -0.434 0.463 1.00 0.00 C +HETATM 7 C4 UNL 1 -2.873 -1.559 1.273 1.00 0.00 C +HETATM 8 C5 UNL 1 -3.982 -1.528 2.130 1.00 0.00 C +HETATM 9 C6 UNL 1 -4.774 -0.388 2.225 1.00 0.00 C +HETATM 10 C7 UNL 1 -4.434 0.755 1.504 1.00 0.00 C +HETATM 11 C8 UNL 1 -3.325 0.765 0.641 1.00 0.00 C +HETATM 12 C9 UNL 1 -2.914 2.097 0.028 1.00 0.00 C +HETATM 13 C10 UNL 1 -1.556 2.594 0.480 1.00 0.00 C +HETATM 14 C11 UNL 1 -1.368 2.920 1.833 1.00 0.00 C +HETATM 15 C12 UNL 1 -0.115 3.296 2.306 1.00 0.00 C +HETATM 16 C13 UNL 1 0.978 3.310 1.442 1.00 0.00 C +HETATM 17 C14 UNL 1 0.833 2.977 0.084 1.00 0.00 C +HETATM 18 C15 UNL 1 -0.459 2.696 -0.398 1.00 0.00 C +HETATM 19 O4 UNL 1 -0.674 2.461 -1.732 1.00 0.00 O +HETATM 20 C16 UNL 1 -0.737 3.689 -2.457 1.00 0.00 C +HETATM 21 C17 UNL 1 -1.779 3.580 -3.549 1.00 0.00 C +HETATM 22 O5 UNL 1 -1.564 3.393 -4.737 1.00 0.00 O +HETATM 23 O6 UNL 1 -3.045 3.717 -3.101 1.00 0.00 O +HETATM 24 C18 UNL 1 2.082 2.838 -0.767 1.00 0.00 C +HETATM 25 C19 UNL 1 2.389 1.406 -1.167 1.00 0.00 C +HETATM 26 C20 UNL 1 2.792 0.439 -0.224 1.00 0.00 C +HETATM 27 C21 UNL 1 2.847 -0.926 -0.570 1.00 0.00 C +HETATM 28 C22 UNL 1 3.007 -2.035 0.455 1.00 0.00 C +HETATM 29 C23 UNL 1 1.827 -2.184 1.396 1.00 0.00 C +HETATM 30 C24 UNL 1 0.562 -2.596 0.941 1.00 0.00 C +HETATM 31 C25 UNL 1 -0.571 -2.550 1.778 1.00 0.00 C +HETATM 32 C26 UNL 1 -1.978 -2.788 1.261 1.00 0.00 C +HETATM 33 C27 UNL 1 -0.385 -2.217 3.130 1.00 0.00 C +HETATM 34 C28 UNL 1 0.880 -1.894 3.617 1.00 0.00 C +HETATM 35 C29 UNL 1 1.975 -1.861 2.752 1.00 0.00 C +HETATM 36 O7 UNL 1 0.439 -2.967 -0.375 1.00 0.00 O +HETATM 37 C30 UNL 1 0.376 -4.389 -0.519 1.00 0.00 C +HETATM 38 C31 UNL 1 -0.474 -4.647 -1.742 1.00 0.00 C +HETATM 39 O8 UNL 1 -0.290 -4.207 -2.867 1.00 0.00 O +HETATM 40 O9 UNL 1 -1.591 -5.358 -1.458 1.00 0.00 O +HETATM 41 C32 UNL 1 2.651 -1.281 -1.917 1.00 0.00 C +HETATM 42 C33 UNL 1 2.351 -0.317 -2.877 1.00 0.00 C +HETATM 43 C34 UNL 1 2.200 1.014 -2.501 1.00 0.00 C +HETATM 44 O10 UNL 1 3.065 0.867 1.052 1.00 0.00 O +HETATM 45 C35 UNL 1 4.452 0.772 1.369 1.00 0.00 C +HETATM 46 C36 UNL 1 5.026 2.096 1.842 1.00 0.00 C +HETATM 47 O11 UNL 1 4.528 3.206 1.780 1.00 0.00 O +HETATM 48 O12 UNL 1 6.256 1.948 2.391 1.00 0.00 O +HETATM 49 H1 UNL 1 -2.186 -2.570 -4.158 1.00 0.00 H +HETATM 50 H2 UNL 1 -0.934 -0.135 -2.265 1.00 0.00 H +HETATM 51 H3 UNL 1 -2.635 0.265 -1.996 1.00 0.00 H +HETATM 52 H4 UNL 1 -4.231 -2.392 2.740 1.00 0.00 H +HETATM 53 H5 UNL 1 -5.631 -0.374 2.890 1.00 0.00 H +HETATM 54 H6 UNL 1 -5.026 1.656 1.645 1.00 0.00 H +HETATM 55 H7 UNL 1 -3.646 2.872 0.296 1.00 0.00 H +HETATM 56 H8 UNL 1 -2.988 2.041 -1.057 1.00 0.00 H +HETATM 57 H9 UNL 1 -2.201 2.853 2.528 1.00 0.00 H +HETATM 58 H10 UNL 1 0.021 3.533 3.358 1.00 0.00 H +HETATM 59 H11 UNL 1 1.963 3.542 1.842 1.00 0.00 H +HETATM 60 H12 UNL 1 0.226 3.864 -2.950 1.00 0.00 H +HETATM 61 H13 UNL 1 -0.968 4.566 -1.837 1.00 0.00 H +HETATM 62 H14 UNL 1 -3.596 3.606 -3.905 1.00 0.00 H +HETATM 63 H15 UNL 1 1.983 3.472 -1.655 1.00 0.00 H +HETATM 64 H16 UNL 1 2.958 3.247 -0.249 1.00 0.00 H +HETATM 65 H17 UNL 1 3.164 -2.999 -0.047 1.00 0.00 H +HETATM 66 H18 UNL 1 3.935 -1.875 1.016 1.00 0.00 H +HETATM 67 H19 UNL 1 -2.420 -3.583 1.876 1.00 0.00 H +HETATM 68 H20 UNL 1 -1.971 -3.195 0.251 1.00 0.00 H +HETATM 69 H21 UNL 1 -1.238 -2.176 3.807 1.00 0.00 H +HETATM 70 H22 UNL 1 1.010 -1.625 4.662 1.00 0.00 H +HETATM 71 H23 UNL 1 2.941 -1.549 3.140 1.00 0.00 H +HETATM 72 H24 UNL 1 1.377 -4.801 -0.680 1.00 0.00 H +HETATM 73 H25 UNL 1 -0.078 -4.887 0.344 1.00 0.00 H +HETATM 74 H26 UNL 1 -2.229 -5.043 -2.135 1.00 0.00 H +HETATM 75 H27 UNL 1 2.679 -2.326 -2.222 1.00 0.00 H +HETATM 76 H28 UNL 1 2.175 -0.613 -3.908 1.00 0.00 H +HETATM 77 H29 UNL 1 1.896 1.741 -3.249 1.00 0.00 H +HETATM 78 H30 UNL 1 5.068 0.417 0.531 1.00 0.00 H +HETATM 79 H31 UNL 1 4.545 0.066 2.202 1.00 0.00 H +HETATM 80 H32 UNL 1 6.503 2.862 2.651 1.00 0.00 H +CONECT 1 2 49 +CONECT 2 3 3 4 +CONECT 4 5 50 51 +CONECT 5 6 +CONECT 6 7 11 11 +CONECT 7 8 8 32 +CONECT 8 9 52 +CONECT 9 10 10 53 +CONECT 10 11 54 +CONECT 11 12 +CONECT 12 13 55 56 +CONECT 13 14 18 18 +CONECT 14 15 15 57 +CONECT 15 16 58 +CONECT 16 17 17 59 +CONECT 17 18 24 +CONECT 18 19 +CONECT 19 20 +CONECT 20 21 60 61 +CONECT 21 22 22 23 +CONECT 23 62 +CONECT 24 25 63 64 +CONECT 25 26 26 43 +CONECT 26 27 44 +CONECT 27 28 41 41 +CONECT 28 29 65 66 +CONECT 29 30 35 35 +CONECT 30 31 31 36 +CONECT 31 32 33 +CONECT 32 67 68 +CONECT 33 34 34 69 +CONECT 34 35 70 +CONECT 35 71 +CONECT 36 37 +CONECT 37 38 72 73 +CONECT 38 39 39 40 +CONECT 40 74 +CONECT 41 42 75 +CONECT 42 43 43 76 +CONECT 43 77 +CONECT 44 45 +CONECT 45 46 78 79 +CONECT 46 47 47 48 +CONECT 48 80 +END diff --git a/structures_3d/HELAFFZHUIFFAR-UHFFFAOYSA-N.sdf b/structures_3d/HELAFFZHUIFFAR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..76624d40958eaef59c510abcfeac2ac7e3ff8ac6 --- /dev/null +++ b/structures_3d/HELAFFZHUIFFAR-UHFFFAOYSA-N.sdf @@ -0,0 +1,169 @@ + + RDKit 3D + + 80 84 0 0 0 0 0 0 0 0999 V2000 + -2.0633 -1.6543 -3.8305 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2695 -1.7493 -2.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7632 -2.7662 -2.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8551 -0.4687 -1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5399 -0.5333 -0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6052 -0.4344 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8728 -1.5587 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9820 -1.5280 2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7738 -0.3884 2.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4341 0.7546 1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3252 0.7654 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9141 2.0974 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5556 2.5938 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3679 2.9195 1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1146 3.2959 2.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9780 3.3097 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8331 2.9771 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4595 2.6960 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6739 2.4614 -1.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7368 3.6887 -2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7786 3.5801 -3.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5639 3.3934 -4.7368 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0449 3.7170 -3.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0825 2.8378 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3892 1.4063 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7919 0.4387 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8470 -0.9265 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0069 -2.0351 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8272 -2.1835 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5619 -2.5963 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5710 -2.5497 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9785 -2.7878 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3853 -2.2166 3.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8805 -1.8936 3.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9746 -1.8606 2.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4390 -2.9665 -0.3745 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3763 -4.3891 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4738 -4.6474 -1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2896 -4.2067 -2.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5913 -5.3578 -1.4581 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6508 -1.2809 -1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3512 -0.3171 -2.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2004 1.0143 -2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0655 0.8668 1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4516 0.7720 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0259 2.0958 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5276 3.2064 1.7795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2560 1.9483 2.3906 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1863 -2.5698 -4.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9340 -0.1353 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6349 0.2648 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2310 -2.3923 2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6314 -0.3745 2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0259 1.6557 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6463 2.8724 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9879 2.0406 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2006 2.8530 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0213 3.5333 3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9627 3.5419 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2262 3.8645 -2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9676 4.5658 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5962 3.6062 -3.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9826 3.4720 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9580 3.2475 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1638 -2.9987 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9351 -1.8751 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4203 -3.5833 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9711 -3.1952 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2375 -2.1764 3.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0102 -1.6245 4.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9415 -1.5493 3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3772 -4.8012 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0778 -4.8868 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2286 -5.0426 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6789 -2.3257 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1745 -0.6133 -3.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8959 1.7412 -3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0679 0.4171 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5451 0.0663 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5027 2.8623 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 17 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 31 33 1 0 + 33 34 2 0 + 34 35 1 0 + 30 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 2 0 + 38 40 1 0 + 27 41 2 0 + 41 42 1 0 + 42 43 2 0 + 26 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 2 0 + 46 48 1 0 + 11 6 2 0 + 18 13 2 0 + 43 25 1 0 + 32 7 1 0 + 35 29 2 0 + 1 49 1 0 + 4 50 1 0 + 4 51 1 0 + 8 52 1 0 + 9 53 1 0 + 10 54 1 0 + 12 55 1 0 + 12 56 1 0 + 14 57 1 0 + 15 58 1 0 + 16 59 1 0 + 20 60 1 0 + 20 61 1 0 + 23 62 1 0 + 24 63 1 0 + 24 64 1 0 + 28 65 1 0 + 28 66 1 0 + 32 67 1 0 + 32 68 1 0 + 33 69 1 0 + 34 70 1 0 + 35 71 1 0 + 37 72 1 0 + 37 73 1 0 + 40 74 1 0 + 41 75 1 0 + 42 76 1 0 + 43 77 1 0 + 45 78 1 0 + 45 79 1 0 + 48 80 1 0 +M END diff --git a/structures_3d/HELAFFZHUIFFAR-UHFFFAOYSA-N.xyz b/structures_3d/HELAFFZHUIFFAR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d8a0331dd48ff1f640713030dbdc25ba9d7bbdbc --- /dev/null +++ b/structures_3d/HELAFFZHUIFFAR-UHFFFAOYSA-N.xyz @@ -0,0 +1,82 @@ +80 + +O -2.063347 -1.654257 -3.830494 +C -2.269482 -1.749325 -2.488295 +O -2.763151 -2.766249 -2.024376 +C -1.855135 -0.468699 -1.771769 +O -1.539891 -0.533321 -0.389518 +C -2.605150 -0.434356 0.462761 +C -2.872846 -1.558699 1.272530 +C -3.981998 -1.527973 2.129981 +C -4.773763 -0.388448 2.224547 +C -4.434107 0.754558 1.503698 +C -3.325153 0.765382 0.640522 +C -2.914107 2.097395 0.028399 +C -1.555641 2.593767 0.480023 +C -1.367949 2.919516 1.832652 +C -0.114623 3.295869 2.306241 +C 0.977973 3.309685 1.441657 +C 0.833129 2.977110 0.084495 +C -0.459484 2.696040 -0.397595 +O -0.673915 2.461396 -1.732342 +C -0.736754 3.688734 -2.457313 +C -1.778614 3.580147 -3.549359 +O -1.563864 3.393368 -4.736809 +O -3.044948 3.717007 -3.100823 +C 2.082456 2.837754 -0.766599 +C 2.389222 1.406309 -1.166933 +C 2.791900 0.438661 -0.223897 +C 2.846998 -0.926479 -0.569616 +C 3.006865 -2.035090 0.455093 +C 1.827166 -2.183533 1.396300 +C 0.561909 -2.596295 0.940761 +C -0.570989 -2.549692 1.778397 +C -1.978461 -2.787764 1.260917 +C -0.385330 -2.216636 3.130475 +C 0.880468 -1.893551 3.616795 +C 1.974617 -1.860648 2.752431 +O 0.438998 -2.966502 -0.374512 +C 0.376296 -4.389099 -0.518771 +C -0.473789 -4.647379 -1.742371 +O -0.289647 -4.206748 -2.866651 +O -1.591250 -5.357849 -1.458129 +C 2.650819 -1.280879 -1.917450 +C 2.351212 -0.317078 -2.877104 +C 2.200418 1.014328 -2.500971 +O 3.065463 0.866763 1.052325 +C 4.451587 0.771974 1.368691 +C 5.025892 2.095781 1.842442 +O 4.527646 3.206415 1.779510 +O 6.256042 1.948325 2.390602 +H -2.186281 -2.569806 -4.157855 +H -0.934000 -0.135320 -2.264878 +H -2.634914 0.264782 -1.996225 +H -4.231000 -2.392272 2.739810 +H -5.631433 -0.374456 2.889813 +H -5.025889 1.655731 1.645213 +H -3.646330 2.872362 0.295873 +H -2.987883 2.040553 -1.057351 +H -2.200569 2.853002 2.527573 +H 0.021336 3.533259 3.357732 +H 1.962704 3.541866 1.841622 +H 0.226233 3.864469 -2.950411 +H -0.967572 4.565754 -1.836721 +H -3.596209 3.606167 -3.904679 +H 1.982576 3.472010 -1.654609 +H 2.957988 3.247475 -0.248764 +H 3.163830 -2.998750 -0.046928 +H 3.935126 -1.875117 1.015568 +H -2.420265 -3.583305 1.876330 +H -1.971132 -3.195176 0.250772 +H -1.237513 -2.176389 3.807133 +H 1.010200 -1.624544 4.662311 +H 2.941458 -1.549348 3.139688 +H 1.377193 -4.801205 -0.680152 +H -0.077765 -4.886786 0.344211 +H -2.228620 -5.042642 -2.134853 +H 2.678948 -2.325653 -2.222031 +H 2.174533 -0.613276 -3.907797 +H 1.895871 1.741151 -3.249126 +H 5.067915 0.417115 0.531189 +H 4.545080 0.066297 2.201805 +H 6.502698 2.862317 2.651397 diff --git a/structures_3d/HEWZVZIVELJPQZ-UHFFFAOYSA-N.pdb b/structures_3d/HEWZVZIVELJPQZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1f075d4474b4315df993bb0ef8b09636cf8de40f --- /dev/null +++ b/structures_3d/HEWZVZIVELJPQZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 -0.592 -0.337 1.281 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.283 -0.082 -0.200 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.699 -1.299 -1.035 1.00 0.00 C +HETATM 4 O1 UNL 1 1.092 0.244 -0.423 1.00 0.00 O +HETATM 5 C4 UNL 1 2.050 -0.727 -0.038 1.00 0.00 C +HETATM 6 O2 UNL 1 -1.111 0.988 -0.690 1.00 0.00 O +HETATM 7 C5 UNL 1 -0.801 2.270 -0.164 1.00 0.00 C +HETATM 8 H1 UNL 1 -0.151 0.440 1.915 1.00 0.00 H +HETATM 9 H2 UNL 1 -1.672 -0.344 1.464 1.00 0.00 H +HETATM 10 H3 UNL 1 -0.179 -1.291 1.623 1.00 0.00 H +HETATM 11 H4 UNL 1 -0.218 -2.221 -0.694 1.00 0.00 H +HETATM 12 H5 UNL 1 -1.785 -1.448 -1.002 1.00 0.00 H +HETATM 13 H6 UNL 1 -0.423 -1.154 -2.085 1.00 0.00 H +HETATM 14 H7 UNL 1 1.937 -1.650 -0.612 1.00 0.00 H +HETATM 15 H8 UNL 1 2.003 -0.933 1.034 1.00 0.00 H +HETATM 16 H9 UNL 1 3.043 -0.321 -0.255 1.00 0.00 H +HETATM 17 H10 UNL 1 -0.975 2.310 0.914 1.00 0.00 H +HETATM 18 H11 UNL 1 0.230 2.556 -0.394 1.00 0.00 H +HETATM 19 H12 UNL 1 -1.466 2.998 -0.638 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 4 6 +CONECT 3 11 12 13 +CONECT 4 5 +CONECT 5 14 15 16 +CONECT 6 7 +CONECT 7 17 18 19 +END diff --git a/structures_3d/HEWZVZIVELJPQZ-UHFFFAOYSA-N.sdf b/structures_3d/HEWZVZIVELJPQZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3191cef581830efa2a086ef1f2859c44b3bec405 --- /dev/null +++ b/structures_3d/HEWZVZIVELJPQZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 19 18 0 0 0 0 0 0 0 0999 V2000 + -0.5920 -0.3367 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2825 -0.0816 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6995 -1.2990 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0918 0.2443 -0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0503 -0.7268 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1114 0.9881 -0.6898 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8005 2.2699 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1509 0.4400 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6720 -0.3442 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1787 -1.2913 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2181 -2.2209 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7848 -1.4476 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4228 -1.1536 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9371 -1.6498 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0028 -0.9330 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0430 -0.3213 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9753 2.3099 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2295 2.5562 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4659 2.9975 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 2 6 1 0 + 6 7 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 3 11 1 0 + 3 12 1 0 + 3 13 1 0 + 5 14 1 0 + 5 15 1 0 + 5 16 1 0 + 7 17 1 0 + 7 18 1 0 + 7 19 1 0 +M END diff --git a/structures_3d/HEWZVZIVELJPQZ-UHFFFAOYSA-N.xyz b/structures_3d/HEWZVZIVELJPQZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d75d75c5ad5c6da1117b1d52dd10f511841513c4 --- /dev/null +++ b/structures_3d/HEWZVZIVELJPQZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C -0.592015 -0.336657 1.280913 +C -0.282509 -0.081589 -0.199999 +C -0.699485 -1.298999 -1.034580 +O 1.091829 0.244299 -0.423217 +C 2.050304 -0.726831 -0.038490 +O -1.111423 0.988115 -0.689816 +C -0.800549 2.269912 -0.163849 +H -0.150901 0.439986 1.914934 +H -1.671961 -0.344202 1.463712 +H -0.178663 -1.291300 1.622977 +H -0.218141 -2.220926 -0.694143 +H -1.784790 -1.447564 -1.001797 +H -0.422835 -1.153636 -2.085322 +H 1.937081 -1.649800 -0.612205 +H 2.002757 -0.933015 1.033636 +H 3.042963 -0.321346 -0.255353 +H -0.975271 2.309875 0.914269 +H 0.229508 2.556159 -0.394112 +H -1.465899 2.997518 -0.637559 diff --git a/structures_3d/HFACYLZERDEVSX-UHFFFAOYSA-N.pdb b/structures_3d/HFACYLZERDEVSX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..34e1cf33c7d21b45e6d50297f768c92b9e2fc63d --- /dev/null +++ b/structures_3d/HFACYLZERDEVSX-UHFFFAOYSA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 1.324 -0.862 -1.013 1.00 0.00 C +HETATM 2 C2 UNL 1 2.714 -1.015 -1.082 1.00 0.00 C +HETATM 3 C3 UNL 1 3.549 -0.370 -0.169 1.00 0.00 C +HETATM 4 C4 UNL 1 2.965 0.347 0.874 1.00 0.00 C +HETATM 5 C5 UNL 1 1.575 0.504 0.945 1.00 0.00 C +HETATM 6 C6 UNL 1 0.730 -0.091 -0.004 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.731 0.072 0.071 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.584 -1.042 0.093 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.973 -0.885 0.166 1.00 0.00 C +HETATM 10 C10 UNL 1 -3.549 0.385 0.173 1.00 0.00 C +HETATM 11 C11 UNL 1 -2.707 1.496 0.212 1.00 0.00 C +HETATM 12 C12 UNL 1 -1.317 1.344 0.141 1.00 0.00 C +HETATM 13 N1 UNL 1 -4.927 0.536 0.363 1.00 0.00 N +HETATM 14 N2 UNL 1 4.926 -0.622 -0.170 1.00 0.00 N +HETATM 15 H1 UNL 1 0.706 -1.355 -1.760 1.00 0.00 H +HETATM 16 H2 UNL 1 3.137 -1.644 -1.861 1.00 0.00 H +HETATM 17 H3 UNL 1 3.584 0.793 1.648 1.00 0.00 H +HETATM 18 H4 UNL 1 1.154 1.078 1.768 1.00 0.00 H +HETATM 19 H5 UNL 1 -1.169 -2.048 0.081 1.00 0.00 H +HETATM 20 H6 UNL 1 -3.600 -1.771 0.218 1.00 0.00 H +HETATM 21 H7 UNL 1 -3.123 2.496 0.295 1.00 0.00 H +HETATM 22 H8 UNL 1 -0.692 2.235 0.143 1.00 0.00 H +HETATM 23 H9 UNL 1 -5.476 -0.245 0.018 1.00 0.00 H +HETATM 24 H10 UNL 1 -5.288 1.430 0.048 1.00 0.00 H +HETATM 25 H11 UNL 1 5.297 -0.861 -1.084 1.00 0.00 H +HETATM 26 H12 UNL 1 5.473 0.096 0.293 1.00 0.00 H +CONECT 1 2 2 6 15 +CONECT 2 3 16 +CONECT 3 4 4 14 +CONECT 4 5 17 +CONECT 5 6 6 18 +CONECT 6 7 +CONECT 7 8 12 12 +CONECT 8 9 9 19 +CONECT 9 10 20 +CONECT 10 11 11 13 +CONECT 11 12 21 +CONECT 12 22 +CONECT 13 23 24 +CONECT 14 25 26 +END diff --git a/structures_3d/HFACYLZERDEVSX-UHFFFAOYSA-N.sdf b/structures_3d/HFACYLZERDEVSX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..74af904e680bf679151ad47d183badec67cf7c89 --- /dev/null +++ b/structures_3d/HFACYLZERDEVSX-UHFFFAOYSA-N.sdf @@ -0,0 +1,58 @@ + + RDKit 3D + + 26 27 0 0 0 0 0 0 0 0999 V2000 + 1.3244 -0.8620 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7145 -1.0154 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5494 -0.3702 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9646 0.3474 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5751 0.5045 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7302 -0.0906 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7305 0.0716 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5838 -1.0417 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9733 -0.8855 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5491 0.3849 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7068 1.4961 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3167 1.3440 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9271 0.5356 0.3633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9257 -0.6220 -0.1700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7059 -1.3548 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1367 -1.6441 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5844 0.7926 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1539 1.0778 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1694 -2.0477 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6001 -1.7715 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1231 2.4963 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6918 2.2346 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4757 -0.2453 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2884 1.4302 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2975 -0.8610 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4733 0.0961 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 10 13 1 0 + 3 14 1 0 + 6 1 1 0 + 12 7 2 0 + 1 15 1 0 + 2 16 1 0 + 4 17 1 0 + 5 18 1 0 + 8 19 1 0 + 9 20 1 0 + 11 21 1 0 + 12 22 1 0 + 13 23 1 0 + 13 24 1 0 + 14 25 1 0 + 14 26 1 0 +M END diff --git a/structures_3d/HFACYLZERDEVSX-UHFFFAOYSA-N.xyz b/structures_3d/HFACYLZERDEVSX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5ee58bfb3176fb0d07ba9c13d540dab43555d6cb --- /dev/null +++ b/structures_3d/HFACYLZERDEVSX-UHFFFAOYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C 1.324419 -0.861977 -1.013317 +C 2.714464 -1.015365 -1.081629 +C 3.549370 -0.370191 -0.169254 +C 2.964628 0.347393 0.874189 +C 1.575143 0.504493 0.945007 +C 0.730236 -0.090648 -0.003509 +C -0.730541 0.071573 0.070549 +C -1.583751 -1.041651 0.093074 +C -2.973252 -0.885479 0.165629 +C -3.549134 0.384926 0.172916 +C -2.706759 1.496064 0.211937 +C -1.316692 1.344038 0.141077 +N -4.927100 0.535560 0.363281 +N 4.925715 -0.621974 -0.170038 +H 0.705852 -1.354821 -1.760396 +H 3.136742 -1.644072 -1.860743 +H 3.584382 0.792618 1.647704 +H 1.153876 1.077778 1.768322 +H -1.169421 -2.047707 0.080906 +H -3.600071 -1.771469 0.218237 +H -3.123083 2.496278 0.294734 +H -0.691752 2.234595 0.142723 +H -5.475669 -0.245347 0.017546 +H -5.288377 1.430198 0.048117 +H 5.297499 -0.860959 -1.083761 +H 5.473277 0.096145 0.293380 diff --git a/structures_3d/HFHDHCJBZVLPGP-RWMJIURBSA-N.pdb b/structures_3d/HFHDHCJBZVLPGP-RWMJIURBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0b41684cc5b542bdf86e06bea74b0b3446796f37 --- /dev/null +++ b/structures_3d/HFHDHCJBZVLPGP-RWMJIURBSA-N.pdb @@ -0,0 +1,193 @@ +HETATM 1 O1 UNL 1 -6.803 3.190 0.157 1.00 0.00 O +HETATM 2 C1 UNL 1 -5.520 3.805 0.133 1.00 0.00 C +HETATM 3 C2 UNL 1 -4.403 2.748 0.056 1.00 0.00 C +HETATM 4 O2 UNL 1 -3.118 3.365 -0.087 1.00 0.00 O +HETATM 5 C3 UNL 1 -2.665 4.133 1.021 1.00 0.00 C +HETATM 6 O3 UNL 1 -1.234 4.222 1.017 1.00 0.00 O +HETATM 7 C4 UNL 1 -0.682 4.731 -0.214 1.00 0.00 C +HETATM 8 C5 UNL 1 -0.115 3.541 -1.018 1.00 0.00 C +HETATM 9 C6 UNL 1 0.172 3.863 -2.496 1.00 0.00 C +HETATM 10 O4 UNL 1 -1.004 4.284 -3.176 1.00 0.00 O +HETATM 11 O5 UNL 1 1.024 2.966 -0.354 1.00 0.00 O +HETATM 12 C7 UNL 1 2.104 3.868 -0.167 1.00 0.00 C +HETATM 13 O6 UNL 1 3.186 3.245 0.539 1.00 0.00 O +HETATM 14 C8 UNL 1 3.570 1.951 0.064 1.00 0.00 C +HETATM 15 C9 UNL 1 4.360 1.249 1.187 1.00 0.00 C +HETATM 16 C10 UNL 1 3.546 1.165 2.498 1.00 0.00 C +HETATM 17 O7 UNL 1 3.307 2.429 3.116 1.00 0.00 O +HETATM 18 O8 UNL 1 4.786 -0.083 0.850 1.00 0.00 O +HETATM 19 C11 UNL 1 4.914 -0.358 -0.547 1.00 0.00 C +HETATM 20 O9 UNL 1 5.944 -1.335 -0.720 1.00 0.00 O +HETATM 21 C12 UNL 1 5.625 -2.734 -0.627 1.00 0.00 C +HETATM 22 C13 UNL 1 4.672 -3.208 -1.753 1.00 0.00 C +HETATM 23 C14 UNL 1 5.117 -4.534 -2.407 1.00 0.00 C +HETATM 24 O10 UNL 1 5.502 -5.509 -1.432 1.00 0.00 O +HETATM 25 O11 UNL 1 3.301 -3.290 -1.347 1.00 0.00 O +HETATM 26 C15 UNL 1 3.058 -4.046 -0.157 1.00 0.00 C +HETATM 27 O12 UNL 1 1.678 -4.397 -0.018 1.00 0.00 O +HETATM 28 C16 UNL 1 0.735 -3.390 0.343 1.00 0.00 C +HETATM 29 C17 UNL 1 -0.611 -4.055 0.727 1.00 0.00 C +HETATM 30 C18 UNL 1 -0.544 -4.765 2.090 1.00 0.00 C +HETATM 31 O13 UNL 1 0.230 -5.958 2.064 1.00 0.00 O +HETATM 32 O14 UNL 1 -1.613 -3.037 0.847 1.00 0.00 O +HETATM 33 C19 UNL 1 -1.988 -2.469 -0.405 1.00 0.00 C +HETATM 34 O15 UNL 1 -3.030 -3.279 -0.971 1.00 0.00 O +HETATM 35 C20 UNL 1 -4.377 -2.801 -0.803 1.00 0.00 C +HETATM 36 C21 UNL 1 -4.674 -1.666 -1.820 1.00 0.00 C +HETATM 37 C22 UNL 1 -5.916 -1.959 -2.688 1.00 0.00 C +HETATM 38 O16 UNL 1 -5.732 -3.079 -3.549 1.00 0.00 O +HETATM 39 O17 UNL 1 -4.799 -0.344 -1.290 1.00 0.00 O +HETATM 40 C23 UNL 1 -5.306 -0.161 0.024 1.00 0.00 C +HETATM 41 O18 UNL 1 -4.236 0.375 0.809 1.00 0.00 O +HETATM 42 C24 UNL 1 -4.439 1.741 1.238 1.00 0.00 C +HETATM 43 C25 UNL 1 -3.328 2.039 2.263 1.00 0.00 C +HETATM 44 O19 UNL 1 -3.732 1.538 3.554 1.00 0.00 O +HETATM 45 C26 UNL 1 -3.068 3.537 2.387 1.00 0.00 C +HETATM 46 O20 UNL 1 -2.082 3.780 3.406 1.00 0.00 O +HETATM 47 C27 UNL 1 -5.853 -1.433 0.700 1.00 0.00 C +HETATM 48 O21 UNL 1 -6.242 -1.236 2.073 1.00 0.00 O +HETATM 49 C28 UNL 1 -4.781 -2.511 0.649 1.00 0.00 C +HETATM 50 O22 UNL 1 -5.315 -3.706 1.252 1.00 0.00 O +HETATM 51 C29 UNL 1 -0.838 -2.417 -1.436 1.00 0.00 C +HETATM 52 O23 UNL 1 -0.861 -3.580 -2.297 1.00 0.00 O +HETATM 53 C30 UNL 1 0.533 -2.323 -0.765 1.00 0.00 C +HETATM 54 O24 UNL 1 0.737 -1.014 -0.217 1.00 0.00 O +HETATM 55 C31 UNL 1 3.714 -3.325 1.038 1.00 0.00 C +HETATM 56 O25 UNL 1 3.135 -2.018 1.213 1.00 0.00 O +HETATM 57 C32 UNL 1 5.236 -3.213 0.793 1.00 0.00 C +HETATM 58 O26 UNL 1 5.846 -4.489 1.060 1.00 0.00 O +HETATM 59 C33 UNL 1 5.389 0.874 -1.353 1.00 0.00 C +HETATM 60 O27 UNL 1 6.709 1.257 -0.919 1.00 0.00 O +HETATM 61 C34 UNL 1 4.459 2.077 -1.184 1.00 0.00 C +HETATM 62 O28 UNL 1 3.636 2.227 -2.352 1.00 0.00 O +HETATM 63 C35 UNL 1 1.678 5.066 0.715 1.00 0.00 C +HETATM 64 O29 UNL 1 1.449 4.657 2.079 1.00 0.00 O +HETATM 65 C36 UNL 1 0.421 5.743 0.159 1.00 0.00 C +HETATM 66 O30 UNL 1 0.768 6.545 -0.976 1.00 0.00 O +HETATM 67 H1 UNL 1 -7.461 3.910 0.138 1.00 0.00 H +HETATM 68 H2 UNL 1 -5.463 4.467 -0.738 1.00 0.00 H +HETATM 69 H3 UNL 1 -5.426 4.435 1.023 1.00 0.00 H +HETATM 70 H4 UNL 1 -4.559 2.201 -0.878 1.00 0.00 H +HETATM 71 H5 UNL 1 -3.058 5.155 0.943 1.00 0.00 H +HETATM 72 H6 UNL 1 -1.458 5.251 -0.787 1.00 0.00 H +HETATM 73 H7 UNL 1 -0.869 2.746 -1.013 1.00 0.00 H +HETATM 74 H8 UNL 1 0.562 2.966 -2.994 1.00 0.00 H +HETATM 75 H9 UNL 1 0.928 4.641 -2.611 1.00 0.00 H +HETATM 76 H10 UNL 1 -0.750 4.432 -4.104 1.00 0.00 H +HETATM 77 H11 UNL 1 2.483 4.223 -1.130 1.00 0.00 H +HETATM 78 H12 UNL 1 2.683 1.346 -0.167 1.00 0.00 H +HETATM 79 H13 UNL 1 5.259 1.842 1.405 1.00 0.00 H +HETATM 80 H14 UNL 1 2.573 0.690 2.314 1.00 0.00 H +HETATM 81 H15 UNL 1 4.066 0.530 3.223 1.00 0.00 H +HETATM 82 H16 UNL 1 4.159 2.895 3.174 1.00 0.00 H +HETATM 83 H17 UNL 1 3.957 -0.713 -0.941 1.00 0.00 H +HETATM 84 H18 UNL 1 6.603 -3.183 -0.850 1.00 0.00 H +HETATM 85 H19 UNL 1 4.674 -2.459 -2.556 1.00 0.00 H +HETATM 86 H20 UNL 1 4.303 -4.954 -3.007 1.00 0.00 H +HETATM 87 H21 UNL 1 5.981 -4.362 -3.056 1.00 0.00 H +HETATM 88 H22 UNL 1 5.604 -6.349 -1.925 1.00 0.00 H +HETATM 89 H23 UNL 1 3.532 -5.025 -0.269 1.00 0.00 H +HETATM 90 H24 UNL 1 1.076 -2.902 1.261 1.00 0.00 H +HETATM 91 H25 UNL 1 -0.903 -4.804 -0.020 1.00 0.00 H +HETATM 92 H26 UNL 1 -1.559 -5.034 2.414 1.00 0.00 H +HETATM 93 H27 UNL 1 -0.134 -4.097 2.855 1.00 0.00 H +HETATM 94 H28 UNL 1 0.144 -6.358 2.945 1.00 0.00 H +HETATM 95 H29 UNL 1 -2.332 -1.448 -0.217 1.00 0.00 H +HETATM 96 H30 UNL 1 -4.962 -3.676 -1.114 1.00 0.00 H +HETATM 97 H31 UNL 1 -3.832 -1.617 -2.522 1.00 0.00 H +HETATM 98 H32 UNL 1 -6.128 -1.093 -3.329 1.00 0.00 H +HETATM 99 H33 UNL 1 -6.813 -2.121 -2.079 1.00 0.00 H +HETATM 100 H34 UNL 1 -5.789 -3.896 -3.021 1.00 0.00 H +HETATM 101 H35 UNL 1 -6.128 0.560 -0.039 1.00 0.00 H +HETATM 102 H36 UNL 1 -5.411 1.762 1.749 1.00 0.00 H +HETATM 103 H37 UNL 1 -2.402 1.507 2.009 1.00 0.00 H +HETATM 104 H38 UNL 1 -3.029 1.846 4.161 1.00 0.00 H +HETATM 105 H39 UNL 1 -3.989 4.015 2.744 1.00 0.00 H +HETATM 106 H40 UNL 1 -1.229 3.903 2.924 1.00 0.00 H +HETATM 107 H41 UNL 1 -6.750 -1.782 0.178 1.00 0.00 H +HETATM 108 H42 UNL 1 -6.601 -0.333 2.160 1.00 0.00 H +HETATM 109 H43 UNL 1 -3.935 -2.228 1.280 1.00 0.00 H +HETATM 110 H44 UNL 1 -5.626 -3.414 2.134 1.00 0.00 H +HETATM 111 H45 UNL 1 -1.008 -1.558 -2.096 1.00 0.00 H +HETATM 112 H46 UNL 1 -1.774 -3.926 -2.229 1.00 0.00 H +HETATM 113 H47 UNL 1 1.265 -2.441 -1.562 1.00 0.00 H +HETATM 114 H48 UNL 1 1.591 -1.067 0.263 1.00 0.00 H +HETATM 115 H49 UNL 1 3.512 -3.887 1.957 1.00 0.00 H +HETATM 116 H50 UNL 1 3.815 -1.457 1.637 1.00 0.00 H +HETATM 117 H51 UNL 1 5.668 -2.524 1.530 1.00 0.00 H +HETATM 118 H52 UNL 1 5.759 -5.053 0.261 1.00 0.00 H +HETATM 119 H53 UNL 1 5.492 0.596 -2.408 1.00 0.00 H +HETATM 120 H54 UNL 1 7.158 0.415 -0.682 1.00 0.00 H +HETATM 121 H55 UNL 1 5.046 3.001 -1.109 1.00 0.00 H +HETATM 122 H56 UNL 1 4.220 2.533 -3.068 1.00 0.00 H +HETATM 123 H57 UNL 1 2.510 5.778 0.754 1.00 0.00 H +HETATM 124 H58 UNL 1 1.968 3.833 2.211 1.00 0.00 H +HETATM 125 H59 UNL 1 0.012 6.419 0.925 1.00 0.00 H +HETATM 126 H60 UNL 1 1.144 7.376 -0.630 1.00 0.00 H +CONECT 1 2 67 +CONECT 2 3 68 69 +CONECT 3 4 42 70 +CONECT 4 5 +CONECT 5 6 45 71 +CONECT 6 7 +CONECT 7 8 65 72 +CONECT 8 9 11 73 +CONECT 9 10 74 75 +CONECT 10 76 +CONECT 11 12 +CONECT 12 13 63 77 +CONECT 13 14 +CONECT 14 15 61 78 +CONECT 15 16 18 79 +CONECT 16 17 80 81 +CONECT 17 82 +CONECT 18 19 +CONECT 19 20 59 83 +CONECT 20 21 +CONECT 21 22 57 84 +CONECT 22 23 25 85 +CONECT 23 24 86 87 +CONECT 24 88 +CONECT 25 26 +CONECT 26 27 55 89 +CONECT 27 28 +CONECT 28 29 53 90 +CONECT 29 30 32 91 +CONECT 30 31 92 93 +CONECT 31 94 +CONECT 32 33 +CONECT 33 34 51 95 +CONECT 34 35 +CONECT 35 36 49 96 +CONECT 36 37 39 97 +CONECT 37 38 98 99 +CONECT 38 100 +CONECT 39 40 +CONECT 40 41 47 101 +CONECT 41 42 +CONECT 42 43 102 +CONECT 43 44 45 103 +CONECT 44 104 +CONECT 45 46 105 +CONECT 46 106 +CONECT 47 48 49 107 +CONECT 48 108 +CONECT 49 50 109 +CONECT 50 110 +CONECT 51 52 53 111 +CONECT 52 112 +CONECT 53 54 113 +CONECT 54 114 +CONECT 55 56 57 115 +CONECT 56 116 +CONECT 57 58 117 +CONECT 58 118 +CONECT 59 60 61 119 +CONECT 60 120 +CONECT 61 62 121 +CONECT 62 122 +CONECT 63 64 65 123 +CONECT 64 124 +CONECT 65 66 125 +CONECT 66 126 +END diff --git a/structures_3d/HFHDHCJBZVLPGP-RWMJIURBSA-N.sdf b/structures_3d/HFHDHCJBZVLPGP-RWMJIURBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c3c32213800674842c5c661a6818605ce83fdf47 --- /dev/null +++ b/structures_3d/HFHDHCJBZVLPGP-RWMJIURBSA-N.sdf @@ -0,0 +1,263 @@ + + RDKit 3D + +126132 0 0 0 0 0 0 0 0999 V2000 + -6.8030 3.1903 0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5200 3.8054 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4031 2.7477 0.0562 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1185 3.3647 -0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6650 4.1327 1.0206 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2338 4.2218 1.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6817 4.7315 -0.2137 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1154 3.5413 -1.0180 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1719 3.8625 -2.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0040 4.2838 -3.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0240 2.9661 -0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1042 3.8684 -0.1666 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.1856 3.2448 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5697 1.9507 0.0636 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3601 1.2490 1.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5458 1.1652 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3067 2.4286 3.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7861 -0.0830 0.8497 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9135 -0.3580 -0.5471 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.9438 -1.3349 -0.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6252 -2.7337 -0.6272 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.6721 -3.2081 -1.7528 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1166 -4.5344 -2.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5024 -5.5089 -1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3015 -3.2898 -1.3466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0583 -4.0460 -0.1570 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6775 -4.3974 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7351 -3.3900 0.3431 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6108 -4.0548 0.7268 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5445 -4.7651 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2299 -5.9576 2.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6126 -3.0366 0.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9880 -2.4695 -0.4046 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.0302 -3.2787 -0.9707 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3769 -2.8015 -0.8033 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.6742 -1.6657 -1.8199 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.9162 -1.9591 -2.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7321 -3.0794 -3.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7993 -0.3442 -1.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3059 -0.1608 0.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.2355 0.3750 0.8095 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4387 1.7411 1.2385 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.3280 2.0387 2.2625 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.7318 1.5375 3.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0683 3.5374 2.3872 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0821 3.7797 3.4062 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8530 -1.4327 0.7003 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.2420 -1.2364 2.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7807 -2.5109 0.6490 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.3149 -3.7064 1.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8378 -2.4169 -1.4362 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8609 -3.5803 -2.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5329 -2.3229 -0.7651 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7372 -1.0142 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7138 -3.3249 1.0381 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.1354 -2.0180 1.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2365 -3.2127 0.7927 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.8463 -4.4894 1.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3888 0.8738 -1.3530 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.7090 1.2567 -0.9187 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4595 2.0772 -1.1844 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6359 2.2274 -2.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6783 5.0659 0.7149 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4495 4.6570 2.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4205 5.7428 0.1592 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7679 6.5447 -0.9759 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4612 3.9105 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4633 4.4674 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4265 4.4346 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5590 2.2013 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0577 5.1548 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4584 5.2507 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8690 2.7463 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5622 2.9664 -2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9278 4.6415 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7503 4.4319 -4.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4834 4.2225 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6834 1.3465 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2588 1.8424 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5734 0.6902 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0661 0.5299 3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1587 2.8949 3.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9566 -0.7135 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6031 -3.1831 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6740 -2.4589 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3029 -4.9539 -3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9809 -4.3621 -3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6037 -6.3489 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5324 -5.0253 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0755 -2.9015 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9034 -4.8045 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5587 -5.0340 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1341 -4.0967 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1445 -6.3576 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3322 -1.4480 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9625 -3.6762 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8317 -1.6174 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1276 -1.0935 -3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8133 -2.1212 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7886 -3.8964 -3.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1276 0.5603 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4110 1.7625 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4022 1.5074 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0288 1.8464 4.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9889 4.0149 2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2291 3.9027 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7505 -1.7822 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6012 -0.3333 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9350 -2.2285 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6257 -3.4139 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0079 -1.5582 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7744 -3.9263 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2646 -2.4407 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5914 -1.0674 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5122 -3.8870 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8153 -1.4566 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6677 -2.5240 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7588 -5.0529 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4924 0.5955 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1585 0.4147 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0461 3.0006 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2203 2.5331 -3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5096 5.7784 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9682 3.8334 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0116 6.4194 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1439 7.3760 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 8 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 15 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 22 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 29 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 36 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 43 45 1 0 + 45 46 1 0 + 40 47 1 0 + 47 48 1 0 + 47 49 1 0 + 49 50 1 0 + 33 51 1 0 + 51 52 1 0 + 51 53 1 0 + 53 54 1 0 + 26 55 1 0 + 55 56 1 0 + 55 57 1 0 + 57 58 1 0 + 19 59 1 0 + 59 60 1 0 + 59 61 1 0 + 61 62 1 0 + 12 63 1 0 + 63 64 1 0 + 63 65 1 0 + 65 66 1 0 + 42 3 1 0 + 45 5 1 0 + 65 7 1 0 + 61 14 1 0 + 57 21 1 0 + 53 28 1 0 + 49 35 1 0 + 1 67 1 0 + 2 68 1 0 + 2 69 1 0 + 3 70 1 6 + 5 71 1 6 + 7 72 1 6 + 8 73 1 6 + 9 74 1 0 + 9 75 1 0 + 10 76 1 0 + 12 77 1 6 + 14 78 1 6 + 15 79 1 1 + 16 80 1 0 + 16 81 1 0 + 17 82 1 0 + 19 83 1 6 + 21 84 1 6 + 22 85 1 6 + 23 86 1 0 + 23 87 1 0 + 24 88 1 0 + 26 89 1 6 + 28 90 1 1 + 29 91 1 6 + 30 92 1 0 + 30 93 1 0 + 31 94 1 0 + 33 95 1 1 + 35 96 1 6 + 36 97 1 6 + 37 98 1 0 + 37 99 1 0 + 38100 1 0 + 40101 1 6 + 42102 1 1 + 43103 1 6 + 44104 1 0 + 45105 1 1 + 46106 1 0 + 47107 1 6 + 48108 1 0 + 49109 1 1 + 50110 1 0 + 51111 1 6 + 52112 1 0 + 53113 1 6 + 54114 1 0 + 55115 1 1 + 56116 1 0 + 57117 1 1 + 58118 1 0 + 59119 1 6 + 60120 1 0 + 61121 1 1 + 62122 1 0 + 63123 1 1 + 64124 1 0 + 65125 1 1 + 66126 1 0 +M END diff --git a/structures_3d/HFHDHCJBZVLPGP-RWMJIURBSA-N.xyz b/structures_3d/HFHDHCJBZVLPGP-RWMJIURBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8db255034a7982d7345890c8ff7c15a19788cd8f --- /dev/null +++ b/structures_3d/HFHDHCJBZVLPGP-RWMJIURBSA-N.xyz @@ -0,0 +1,128 @@ +126 + +O -6.802994 3.190275 0.157466 +C -5.520020 3.805419 0.132565 +C -4.403052 2.747717 0.056207 +O -3.118474 3.364667 -0.087119 +C -2.665029 4.132669 1.020619 +O -1.233783 4.221801 1.017461 +C -0.681724 4.731458 -0.213718 +C -0.115419 3.541279 -1.018030 +C 0.171884 3.862520 -2.496036 +O -1.004041 4.283842 -3.176221 +O 1.023951 2.966149 -0.354162 +C 2.104243 3.868374 -0.166598 +O 3.185624 3.244801 0.539209 +C 3.569674 1.950672 0.063646 +C 4.360068 1.249030 1.187114 +C 3.545764 1.165196 2.498350 +O 3.306736 2.428558 3.115966 +O 4.786122 -0.083006 0.849677 +C 4.913518 -0.358018 -0.547062 +O 5.943787 -1.334868 -0.720451 +C 5.625167 -2.733699 -0.627158 +C 4.672056 -3.208115 -1.752825 +C 5.116627 -4.534369 -2.407275 +O 5.502400 -5.508870 -1.432361 +O 3.301484 -3.289782 -1.346553 +C 3.058336 -4.045996 -0.157009 +O 1.677503 -4.397382 -0.017965 +C 0.735051 -3.389972 0.343139 +C -0.610844 -4.054767 0.726755 +C -0.544462 -4.765149 2.089945 +O 0.229893 -5.957592 2.063742 +O -1.612566 -3.036633 0.847498 +C -1.988041 -2.469468 -0.404621 +O -3.030229 -3.278706 -0.970704 +C -4.376915 -2.801456 -0.803279 +C -4.674211 -1.665708 -1.819889 +C -5.916211 -1.959081 -2.687963 +O -5.732146 -3.079407 -3.548733 +O -4.799302 -0.344249 -1.290355 +C -5.305920 -0.160754 0.024354 +O -4.235503 0.375013 0.809485 +C -4.438711 1.741126 1.238464 +C -3.328042 2.038744 2.262544 +O -3.731786 1.537521 3.553579 +C -3.068307 3.537373 2.387186 +O -2.082149 3.779749 3.406232 +C -5.852982 -1.432732 0.700278 +O -6.241966 -1.236448 2.072674 +C -4.780749 -2.510869 0.649038 +O -5.314938 -3.706448 1.252378 +C -0.837850 -2.416891 -1.436230 +O -0.860934 -3.580335 -2.297017 +C 0.532888 -2.322897 -0.765121 +O 0.737204 -1.014190 -0.217120 +C 3.713804 -3.324928 1.038076 +O 3.135390 -2.017958 1.212767 +C 5.236498 -3.212741 0.792685 +O 5.846296 -4.489387 1.060277 +C 5.388771 0.873819 -1.352990 +O 6.708950 1.256696 -0.918689 +C 4.459460 2.077188 -1.184394 +O 3.635911 2.227405 -2.351637 +C 1.678257 5.065917 0.714883 +O 1.449477 4.657044 2.078937 +C 0.420514 5.742794 0.159172 +O 0.767879 6.544701 -0.975852 +H -7.461226 3.910463 0.137566 +H -5.463267 4.467365 -0.738034 +H -5.426496 4.434647 1.023161 +H -4.558990 2.201329 -0.878163 +H -3.057739 5.154829 0.943363 +H -1.458444 5.250667 -0.787195 +H -0.869014 2.746261 -1.012671 +H 0.562185 2.966392 -2.994072 +H 0.927789 4.641480 -2.611458 +H -0.750341 4.431866 -4.104214 +H 2.483400 4.222533 -1.129521 +H 2.683416 1.346483 -0.166690 +H 5.258799 1.842403 1.404548 +H 2.573407 0.690226 2.314329 +H 4.066079 0.529940 3.223129 +H 4.158715 2.894869 3.174316 +H 3.956636 -0.713466 -0.940726 +H 6.603118 -3.183140 -0.849784 +H 4.674008 -2.458909 -2.555797 +H 4.302911 -4.953888 -3.007458 +H 5.980863 -4.362129 -3.055929 +H 5.603672 -6.348916 -1.925494 +H 3.532430 -5.025345 -0.268930 +H 1.075535 -2.901529 1.261061 +H -0.903362 -4.804478 -0.020283 +H -1.558667 -5.034014 2.414179 +H -0.134074 -4.096685 2.855482 +H 0.144464 -6.357617 2.945457 +H -2.332186 -1.448044 -0.216801 +H -4.962453 -3.676245 -1.113696 +H -3.831674 -1.617377 -2.521524 +H -6.127559 -1.093480 -3.329100 +H -6.813346 -2.121183 -2.079209 +H -5.788647 -3.896384 -3.020933 +H -6.127625 0.560309 -0.038813 +H -5.410996 1.762497 1.748579 +H -2.402170 1.507407 2.009345 +H -3.028836 1.846447 4.160784 +H -3.988879 4.014914 2.743626 +H -1.229135 3.902675 2.923620 +H -6.750466 -1.782198 0.178276 +H -6.601157 -0.333345 2.159833 +H -3.935033 -2.228469 1.280353 +H -5.625742 -3.413874 2.134417 +H -1.007877 -1.558153 -2.096227 +H -1.774375 -3.926322 -2.228795 +H 1.264584 -2.440706 -1.561859 +H 1.591403 -1.067380 0.262964 +H 3.512160 -3.886998 1.956551 +H 3.815323 -1.456627 1.636578 +H 5.667657 -2.524043 1.530184 +H 5.758771 -5.052943 0.260509 +H 5.492372 0.595548 -2.408170 +H 7.158471 0.414718 -0.681626 +H 5.046095 3.000627 -1.109500 +H 4.220306 2.533081 -3.067730 +H 2.509571 5.778417 0.754378 +H 1.968250 3.833445 2.210774 +H 0.011580 6.419371 0.925428 +H 1.143918 7.376028 -0.629623 diff --git a/structures_3d/HGTRVNHMNGQPOQ-UHFFFAOYSA-N.pdb b/structures_3d/HGTRVNHMNGQPOQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ed8d9b1a7447951b7c67dd10edf9310726566ed --- /dev/null +++ b/structures_3d/HGTRVNHMNGQPOQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,47 @@ +HETATM 1 C1 UNL 1 -4.989 -0.498 -0.159 1.00 0.00 C +HETATM 2 N1 UNL 1 -3.513 -0.465 -0.132 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -2.875 0.725 -0.117 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.474 0.800 -0.099 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.699 -0.383 -0.103 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.419 -1.597 -0.128 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.814 -1.617 -0.144 1.00 0.00 C +HETATM 8 C7 UNL 1 0.745 -0.284 -0.084 1.00 0.00 C +HETATM 9 C8 UNL 1 1.626 -1.387 -0.082 1.00 0.00 C +HETATM 10 C9 UNL 1 3.010 -1.215 -0.064 1.00 0.00 C +HETATM 11 N2 UNL 1 3.543 0.022 -0.053 1.00 0.00 N1+ +HETATM 12 C10 UNL 1 5.010 0.192 -0.025 1.00 0.00 C +HETATM 13 C11 UNL 1 2.748 1.112 -0.047 1.00 0.00 C +HETATM 14 C12 UNL 1 1.350 0.994 -0.064 1.00 0.00 C +HETATM 15 C13 UNL 1 0.551 2.142 -0.061 1.00 0.00 C +HETATM 16 C14 UNL 1 -0.840 2.046 -0.079 1.00 0.00 C +HETATM 17 H1 UNL 1 -5.369 0.301 0.483 1.00 0.00 H +HETATM 18 H2 UNL 1 -5.300 -0.349 -1.196 1.00 0.00 H +HETATM 19 H3 UNL 1 -5.339 -1.462 0.216 1.00 0.00 H +HETATM 20 H4 UNL 1 -3.502 1.613 -0.120 1.00 0.00 H +HETATM 21 H5 UNL 1 -0.911 -2.559 -0.136 1.00 0.00 H +HETATM 22 H6 UNL 1 -3.374 -2.549 -0.168 1.00 0.00 H +HETATM 23 H7 UNL 1 1.255 -2.410 -0.092 1.00 0.00 H +HETATM 24 H8 UNL 1 3.692 -2.062 -0.057 1.00 0.00 H +HETATM 25 H9 UNL 1 5.489 -0.709 -0.417 1.00 0.00 H +HETATM 26 H10 UNL 1 5.275 1.047 -0.652 1.00 0.00 H +HETATM 27 H11 UNL 1 5.299 0.363 1.015 1.00 0.00 H +HETATM 28 H12 UNL 1 3.247 2.078 -0.026 1.00 0.00 H +HETATM 29 H13 UNL 1 0.996 3.139 -0.046 1.00 0.00 H +HETATM 30 H14 UNL 1 -1.418 2.972 -0.076 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 7 7 +CONECT 3 4 4 20 +CONECT 4 5 16 +CONECT 5 6 6 8 +CONECT 6 7 21 +CONECT 7 22 +CONECT 8 9 9 14 +CONECT 9 10 23 +CONECT 10 11 11 24 +CONECT 11 12 13 +CONECT 12 25 26 27 +CONECT 13 14 14 28 +CONECT 14 15 +CONECT 15 16 16 29 +CONECT 16 30 +END diff --git a/structures_3d/HGTRVNHMNGQPOQ-UHFFFAOYSA-N.sdf b/structures_3d/HGTRVNHMNGQPOQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..25870ef9753e72b2c09e87138d5cbb529f2ed981 --- /dev/null +++ b/structures_3d/HGTRVNHMNGQPOQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,68 @@ + + RDKit 3D + + 30 32 0 0 0 0 0 0 0 0999 V2000 + -4.9889 -0.4976 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5128 -0.4650 -0.1321 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8747 0.7245 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4740 0.7995 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6985 -0.3831 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4194 -1.5973 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8145 -1.6165 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7446 -0.2836 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6255 -1.3875 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0100 -1.2151 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5435 0.0215 -0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0100 0.1917 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7479 1.1121 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 0.9942 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5507 2.1423 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8400 2.0464 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3685 0.3012 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2996 -0.3487 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3388 -1.4625 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5017 1.6133 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9114 -2.5591 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3737 -2.5487 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2545 -2.4100 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6921 -2.0618 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4889 -0.7089 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2754 1.0467 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2986 0.3628 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2467 2.0784 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9962 3.1386 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4182 2.9722 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 11 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 7 2 2 0 + 16 4 1 0 + 14 8 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 3 20 1 0 + 6 21 1 0 + 7 22 1 0 + 9 23 1 0 + 10 24 1 0 + 12 25 1 0 + 12 26 1 0 + 12 27 1 0 + 13 28 1 0 + 15 29 1 0 + 16 30 1 0 +M CHG 2 2 1 11 1 +M END diff --git a/structures_3d/HGTRVNHMNGQPOQ-UHFFFAOYSA-N.xyz b/structures_3d/HGTRVNHMNGQPOQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4b25c3d8f51763344ce13b91f2ec89d19a7acbe9 --- /dev/null +++ b/structures_3d/HGTRVNHMNGQPOQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,32 @@ +30 + +C -4.988916 -0.497593 -0.159198 +N -3.512831 -0.464982 -0.132112 +C -2.874689 0.724513 -0.116711 +C -1.474023 0.799532 -0.099443 +C -0.698514 -0.383084 -0.103108 +C -1.419396 -1.597323 -0.127642 +C -2.814495 -1.616520 -0.144148 +C 0.744555 -0.283611 -0.084253 +C 1.625523 -1.387486 -0.082091 +C 3.010041 -1.215064 -0.064115 +N 3.543454 0.021546 -0.053108 +C 5.010042 0.191658 -0.024744 +C 2.747854 1.112114 -0.046507 +C 1.350150 0.994222 -0.064180 +C 0.550694 2.142269 -0.061467 +C -0.839955 2.046405 -0.079049 +H -5.368530 0.301224 0.483326 +H -5.299606 -0.348711 -1.196229 +H -5.338849 -1.462479 0.215960 +H -3.501655 1.613255 -0.119514 +H -0.911381 -2.559137 -0.136479 +H -3.373679 -2.548702 -0.168421 +H 1.254540 -2.409987 -0.092403 +H 3.692068 -2.061840 -0.057018 +H 5.488854 -0.708917 -0.417041 +H 5.275385 1.046702 -0.652079 +H 5.298628 0.362846 1.015225 +H 3.246726 2.078373 -0.025818 +H 0.996238 3.138611 -0.045864 +H -1.418233 2.972167 -0.076110 diff --git a/structures_3d/HHCOMFILBCIADW-UHFFFAOYSA-N.pdb b/structures_3d/HHCOMFILBCIADW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b07cf2e3aa4828fa8668b5a6d5cc3aee1c361196 --- /dev/null +++ b/structures_3d/HHCOMFILBCIADW-UHFFFAOYSA-N.pdb @@ -0,0 +1,137 @@ +HETATM 1 C1 UNL 1 3.851 1.937 3.251 1.00 0.00 C +HETATM 2 C2 UNL 1 4.013 1.026 2.041 1.00 0.00 C +HETATM 3 C3 UNL 1 2.761 0.986 1.135 1.00 0.00 C +HETATM 4 C4 UNL 1 2.242 2.274 0.479 1.00 0.00 C +HETATM 5 C5 UNL 1 0.888 2.294 0.079 1.00 0.00 C +HETATM 6 C6 UNL 1 0.257 3.405 -0.539 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.178 3.217 -1.086 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.047 4.452 -1.450 1.00 0.00 C +HETATM 9 C9 UNL 1 -1.924 4.851 -2.919 1.00 0.00 C +HETATM 10 C10 UNL 1 -2.029 2.252 -0.239 1.00 0.00 C +HETATM 11 C11 UNL 1 -2.281 0.958 -0.738 1.00 0.00 C +HETATM 12 C12 UNL 1 -2.983 -0.013 0.001 1.00 0.00 C +HETATM 13 C13 UNL 1 -3.095 -1.420 -0.595 1.00 0.00 C +HETATM 14 C14 UNL 1 -2.262 -2.467 0.163 1.00 0.00 C +HETATM 15 C15 UNL 1 -0.909 -2.640 -0.222 1.00 0.00 C +HETATM 16 C16 UNL 1 -0.046 -3.540 0.430 1.00 0.00 C +HETATM 17 C17 UNL 1 1.419 -3.728 -0.011 1.00 0.00 C +HETATM 18 C18 UNL 1 2.111 -2.439 -0.508 1.00 0.00 C +HETATM 19 C19 UNL 1 2.203 -1.373 0.416 1.00 0.00 C +HETATM 20 C20 UNL 1 2.865 -0.163 0.126 1.00 0.00 C +HETATM 21 C21 UNL 1 3.547 -0.057 -1.092 1.00 0.00 C +HETATM 22 O1 UNL 1 4.313 1.067 -1.294 1.00 0.00 O +HETATM 23 C22 UNL 1 3.434 -1.074 -2.054 1.00 0.00 C +HETATM 24 C23 UNL 1 2.686 -2.238 -1.773 1.00 0.00 C +HETATM 25 O2 UNL 1 2.487 -3.193 -2.734 1.00 0.00 O +HETATM 26 C24 UNL 1 4.069 -0.923 -3.327 1.00 0.00 C +HETATM 27 N1 UNL 1 4.576 -0.788 -4.361 1.00 0.00 N +HETATM 28 C25 UNL 1 1.517 -5.021 -0.860 1.00 0.00 C +HETATM 29 C26 UNL 1 2.920 -5.619 -0.887 1.00 0.00 C +HETATM 30 C27 UNL 1 -0.571 -4.309 1.484 1.00 0.00 C +HETATM 31 O3 UNL 1 0.292 -5.177 2.111 1.00 0.00 O +HETATM 32 C28 UNL 1 -1.913 -4.187 1.871 1.00 0.00 C +HETATM 33 C29 UNL 1 -2.738 -3.262 1.216 1.00 0.00 C +HETATM 34 O4 UNL 1 -4.027 -3.149 1.656 1.00 0.00 O +HETATM 35 C30 UNL 1 -2.432 -4.978 2.947 1.00 0.00 C +HETATM 36 N2 UNL 1 -2.751 -5.651 3.838 1.00 0.00 N +HETATM 37 C31 UNL 1 -4.477 -1.873 -1.147 1.00 0.00 C +HETATM 38 C32 UNL 1 -5.750 -1.341 -0.507 1.00 0.00 C +HETATM 39 C33 UNL 1 -3.473 0.366 1.264 1.00 0.00 C +HETATM 40 C34 UNL 1 -3.252 1.662 1.777 1.00 0.00 C +HETATM 41 C35 UNL 1 -2.520 2.593 1.028 1.00 0.00 C +HETATM 42 O5 UNL 1 -2.234 3.853 1.484 1.00 0.00 O +HETATM 43 C36 UNL 1 -3.759 2.023 3.064 1.00 0.00 C +HETATM 44 N3 UNL 1 -4.178 2.297 4.109 1.00 0.00 N +HETATM 45 O6 UNL 1 -4.171 -0.575 1.981 1.00 0.00 O +HETATM 46 C37 UNL 1 1.044 4.555 -0.713 1.00 0.00 C +HETATM 47 C38 UNL 1 2.408 4.562 -0.354 1.00 0.00 C +HETATM 48 C39 UNL 1 2.997 3.410 0.186 1.00 0.00 C +HETATM 49 O7 UNL 1 4.358 3.396 0.328 1.00 0.00 O +HETATM 50 C40 UNL 1 3.218 5.719 -0.605 1.00 0.00 C +HETATM 51 N4 UNL 1 3.790 6.699 -0.853 1.00 0.00 N +HETATM 52 O8 UNL 1 0.472 5.659 -1.286 1.00 0.00 O +HETATM 53 H1 UNL 1 3.009 1.615 3.873 1.00 0.00 H +HETATM 54 H2 UNL 1 3.686 2.979 2.963 1.00 0.00 H +HETATM 55 H3 UNL 1 4.756 1.903 3.868 1.00 0.00 H +HETATM 56 H4 UNL 1 4.919 1.295 1.490 1.00 0.00 H +HETATM 57 H5 UNL 1 4.205 0.014 2.421 1.00 0.00 H +HETATM 58 H6 UNL 1 1.949 0.713 1.829 1.00 0.00 H +HETATM 59 H7 UNL 1 0.317 1.379 0.238 1.00 0.00 H +HETATM 60 H8 UNL 1 -0.999 2.698 -2.041 1.00 0.00 H +HETATM 61 H9 UNL 1 -3.112 4.231 -1.295 1.00 0.00 H +HETATM 62 H10 UNL 1 -1.831 5.305 -0.798 1.00 0.00 H +HETATM 63 H11 UNL 1 -2.497 5.765 -3.110 1.00 0.00 H +HETATM 64 H12 UNL 1 -2.328 4.063 -3.565 1.00 0.00 H +HETATM 65 H13 UNL 1 -0.889 5.030 -3.222 1.00 0.00 H +HETATM 66 H14 UNL 1 -1.885 0.696 -1.720 1.00 0.00 H +HETATM 67 H15 UNL 1 -2.539 -1.354 -1.544 1.00 0.00 H +HETATM 68 H16 UNL 1 -0.518 -2.053 -1.054 1.00 0.00 H +HETATM 69 H17 UNL 1 1.984 -3.947 0.910 1.00 0.00 H +HETATM 70 H18 UNL 1 1.727 -1.489 1.392 1.00 0.00 H +HETATM 71 H19 UNL 1 4.656 1.103 -2.208 1.00 0.00 H +HETATM 72 H20 UNL 1 2.952 -3.002 -3.567 1.00 0.00 H +HETATM 73 H21 UNL 1 0.863 -5.799 -0.441 1.00 0.00 H +HETATM 74 H22 UNL 1 1.136 -4.865 -1.875 1.00 0.00 H +HETATM 75 H23 UNL 1 2.931 -6.515 -1.514 1.00 0.00 H +HETATM 76 H24 UNL 1 3.231 -5.915 0.119 1.00 0.00 H +HETATM 77 H25 UNL 1 3.669 -4.926 -1.278 1.00 0.00 H +HETATM 78 H26 UNL 1 -0.157 -5.695 2.804 1.00 0.00 H +HETATM 79 H27 UNL 1 -4.250 -2.198 1.617 1.00 0.00 H +HETATM 80 H28 UNL 1 -4.524 -1.540 -2.196 1.00 0.00 H +HETATM 81 H29 UNL 1 -4.525 -2.968 -1.193 1.00 0.00 H +HETATM 82 H30 UNL 1 -6.615 -1.651 -1.104 1.00 0.00 H +HETATM 83 H31 UNL 1 -5.915 -1.733 0.497 1.00 0.00 H +HETATM 84 H32 UNL 1 -5.765 -0.248 -0.475 1.00 0.00 H +HETATM 85 H33 UNL 1 -2.607 4.030 2.365 1.00 0.00 H +HETATM 86 H34 UNL 1 -4.486 -0.217 2.834 1.00 0.00 H +HETATM 87 H35 UNL 1 4.653 2.550 -0.067 1.00 0.00 H +HETATM 88 H36 UNL 1 1.062 6.432 -1.264 1.00 0.00 H +CONECT 1 2 53 54 55 +CONECT 2 3 56 57 +CONECT 3 4 20 58 +CONECT 4 5 5 48 +CONECT 5 6 59 +CONECT 6 7 46 46 +CONECT 7 8 10 60 +CONECT 8 9 61 62 +CONECT 9 63 64 65 +CONECT 10 11 41 41 +CONECT 11 12 12 66 +CONECT 12 13 39 +CONECT 13 14 37 67 +CONECT 14 15 33 33 +CONECT 15 16 16 68 +CONECT 16 17 30 +CONECT 17 18 28 69 +CONECT 18 19 19 24 +CONECT 19 20 70 +CONECT 20 21 21 +CONECT 21 22 23 +CONECT 22 71 +CONECT 23 24 24 26 +CONECT 24 25 +CONECT 25 72 +CONECT 26 27 27 27 +CONECT 28 29 73 74 +CONECT 29 75 76 77 +CONECT 30 31 32 32 +CONECT 31 78 +CONECT 32 33 35 +CONECT 33 34 +CONECT 34 79 +CONECT 35 36 36 36 +CONECT 37 38 80 81 +CONECT 38 82 83 84 +CONECT 39 40 40 45 +CONECT 40 41 43 +CONECT 41 42 +CONECT 42 85 +CONECT 43 44 44 44 +CONECT 45 86 +CONECT 46 47 52 +CONECT 47 48 48 50 +CONECT 48 49 +CONECT 49 87 +CONECT 50 51 51 51 +CONECT 52 88 +END diff --git a/structures_3d/HHCOMFILBCIADW-UHFFFAOYSA-N.sdf b/structures_3d/HHCOMFILBCIADW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..68dfe24ed67b2b730de343fecd7a6619bf430510 --- /dev/null +++ b/structures_3d/HHCOMFILBCIADW-UHFFFAOYSA-N.sdf @@ -0,0 +1,185 @@ + + RDKit 3D + + 88 92 0 0 0 0 0 0 0 0999 V2000 + 3.8508 1.9374 3.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0130 1.0257 2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7613 0.9855 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2420 2.2741 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8880 2.2941 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2574 3.4049 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1776 3.2170 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0468 4.4515 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9242 4.8509 -2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0286 2.2522 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2810 0.9584 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9830 -0.0126 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0946 -1.4204 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2622 -2.4675 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9094 -2.6399 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0464 -3.5397 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4189 -3.7275 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1107 -2.4393 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2032 -1.3733 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8651 -0.1630 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5472 -0.0566 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3131 1.0672 -1.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4335 -1.0739 -2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6857 -2.2376 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4867 -3.1935 -2.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0694 -0.9229 -3.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5763 -0.7881 -4.3613 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5166 -5.0211 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9200 -5.6190 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5709 -4.3091 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2918 -5.1774 2.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9127 -4.1873 1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7377 -3.2619 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0269 -3.1493 1.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4321 -4.9784 2.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7513 -5.6514 3.8378 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4771 -1.8726 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7500 -1.3405 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4730 0.3662 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2520 1.6622 1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5197 2.5931 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2344 3.8531 1.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7592 2.0234 3.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1781 2.2965 4.1095 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1710 -0.5749 1.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0440 4.5548 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4075 4.5622 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9968 3.4101 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3584 3.3964 0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2178 5.7193 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7899 6.6985 -0.8531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4720 5.6589 -1.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0094 1.6153 3.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6857 2.9789 2.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7556 1.9030 3.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9192 1.2951 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2046 0.0137 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9490 0.7127 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3170 1.3791 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9987 2.6983 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1125 4.2309 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8314 5.3049 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4972 5.7648 -3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3280 4.0628 -3.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8891 5.0304 -3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8850 0.6960 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5386 -1.3543 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5178 -2.0535 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9837 -3.9471 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7267 -1.4895 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6556 1.1031 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9517 -3.0023 -3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8631 -5.7985 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1361 -4.8651 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9312 -6.5148 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2309 -5.9150 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6692 -4.9262 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1567 -5.6946 2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2497 -2.1975 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5243 -1.5403 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5251 -2.9678 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6146 -1.6512 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9146 -1.7333 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7647 -0.2475 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6067 4.0298 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4865 -0.2167 2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6535 2.5497 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0618 6.4318 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 23 26 1 0 + 26 27 3 0 + 17 28 1 0 + 28 29 1 0 + 16 30 1 0 + 30 31 1 0 + 30 32 2 0 + 32 33 1 0 + 33 34 1 0 + 32 35 1 0 + 35 36 3 0 + 13 37 1 0 + 37 38 1 0 + 12 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 1 0 + 40 43 1 0 + 43 44 3 0 + 39 45 1 0 + 6 46 2 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 47 50 1 0 + 50 51 3 0 + 46 52 1 0 + 20 3 1 0 + 48 4 1 0 + 41 10 2 0 + 33 14 2 0 + 24 18 1 0 + 1 53 1 0 + 1 54 1 0 + 1 55 1 0 + 2 56 1 0 + 2 57 1 0 + 3 58 1 0 + 5 59 1 0 + 7 60 1 0 + 8 61 1 0 + 8 62 1 0 + 9 63 1 0 + 9 64 1 0 + 9 65 1 0 + 11 66 1 0 + 13 67 1 0 + 15 68 1 0 + 17 69 1 0 + 19 70 1 0 + 22 71 1 0 + 25 72 1 0 + 28 73 1 0 + 28 74 1 0 + 29 75 1 0 + 29 76 1 0 + 29 77 1 0 + 31 78 1 0 + 34 79 1 0 + 37 80 1 0 + 37 81 1 0 + 38 82 1 0 + 38 83 1 0 + 38 84 1 0 + 42 85 1 0 + 45 86 1 0 + 49 87 1 0 + 52 88 1 0 +M END diff --git a/structures_3d/HHCOMFILBCIADW-UHFFFAOYSA-N.xyz b/structures_3d/HHCOMFILBCIADW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5800a9be827ed0252db75ee98aed60341db0c6f1 --- /dev/null +++ b/structures_3d/HHCOMFILBCIADW-UHFFFAOYSA-N.xyz @@ -0,0 +1,90 @@ +88 + +C 3.850761 1.937365 3.250558 +C 4.012993 1.025734 2.040548 +C 2.761266 0.985512 1.135233 +C 2.241988 2.274106 0.479493 +C 0.887961 2.294092 0.079444 +C 0.257387 3.404870 -0.538773 +C -1.177607 3.217016 -1.085859 +C -2.046836 4.451502 -1.449508 +C -1.924208 4.850894 -2.919420 +C -2.028636 2.252206 -0.238661 +C -2.281048 0.958376 -0.738462 +C -2.982980 -0.012643 0.001210 +C -3.094633 -1.420352 -0.595075 +C -2.262206 -2.467467 0.163119 +C -0.909371 -2.639887 -0.222159 +C -0.046360 -3.539692 0.429597 +C 1.418932 -3.727531 -0.010528 +C 2.110653 -2.439329 -0.507791 +C 2.203210 -1.373282 0.416204 +C 2.865101 -0.163038 0.125751 +C 3.547161 -0.056553 -1.091769 +O 4.313144 1.067157 -1.294373 +C 3.433538 -1.073942 -2.054020 +C 2.685679 -2.237609 -1.773009 +O 2.486701 -3.193467 -2.734410 +C 4.069417 -0.922877 -3.326524 +N 4.576269 -0.788075 -4.361341 +C 1.516617 -5.021061 -0.860317 +C 2.919972 -5.618964 -0.886899 +C -0.570882 -4.309107 1.484430 +O 0.291848 -5.177405 2.110693 +C -1.912672 -4.187266 1.870927 +C -2.737687 -3.261923 1.215642 +O -4.026931 -3.149324 1.655889 +C -2.432091 -4.978449 2.947123 +N -2.751299 -5.651393 3.837764 +C -4.477100 -1.872639 -1.147169 +C -5.749989 -1.340541 -0.506541 +C -3.472976 0.366165 1.263511 +C -3.251994 1.662234 1.776625 +C -2.519692 2.593097 1.028290 +O -2.234369 3.853068 1.484108 +C -3.759163 2.023427 3.063538 +N -4.178097 2.296514 4.109487 +O -4.171029 -0.574943 1.981187 +C 1.044025 4.554849 -0.712875 +C 2.407521 4.562173 -0.353851 +C 2.996830 3.410136 0.185744 +O 4.358362 3.396415 0.327829 +C 3.217848 5.719293 -0.604616 +N 3.789928 6.698511 -0.853095 +O 0.471994 5.658895 -1.285810 +H 3.009382 1.615268 3.872678 +H 3.685732 2.978860 2.963364 +H 4.755568 1.903034 3.868405 +H 4.919183 1.295120 1.490077 +H 4.204610 0.013676 2.420965 +H 1.949007 0.712677 1.829241 +H 0.316983 1.379094 0.237764 +H -0.998717 2.698293 -2.040519 +H -3.112459 4.230929 -1.295121 +H -1.831396 5.304873 -0.798191 +H -2.497173 5.764838 -3.109897 +H -2.328020 4.062841 -3.565295 +H -0.889111 5.030444 -3.222264 +H -1.884967 0.696012 -1.720427 +H -2.538623 -1.354349 -1.544440 +H -0.517798 -2.053463 -1.054026 +H 1.983716 -3.947104 0.909673 +H 1.726687 -1.489466 1.391967 +H 4.655586 1.103121 -2.208009 +H 2.951750 -3.002310 -3.567088 +H 0.863127 -5.798547 -0.440589 +H 1.136062 -4.865093 -1.875059 +H 2.931210 -6.514765 -1.513689 +H 3.230877 -5.914973 0.118555 +H 3.669163 -4.926182 -1.277970 +H -0.156654 -5.694617 2.804125 +H -4.249711 -2.197508 1.617004 +H -4.524317 -1.540257 -2.195531 +H -4.525054 -2.967769 -1.193426 +H -6.614590 -1.651247 -1.104236 +H -5.914649 -1.733322 0.497309 +H -5.764707 -0.247541 -0.474842 +H -2.606669 4.029801 2.365413 +H -4.486495 -0.216746 2.834317 +H 4.653468 2.549685 -0.067108 +H 1.061752 6.431844 -1.264217 diff --git a/structures_3d/HIYMHQJFHVEJNB-UHFFFAOYSA-N.pdb b/structures_3d/HIYMHQJFHVEJNB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..15d510512c06aa9d01df67f5bed949af479f5e46 --- /dev/null +++ b/structures_3d/HIYMHQJFHVEJNB-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -1.502 -1.266 -0.178 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.208 0.191 -0.500 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -2.112 0.632 -1.646 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.507 1.048 0.722 1.00 0.00 C +HETATM 5 C4 UNL 1 0.258 0.377 -0.945 1.00 0.00 C +HETATM 6 C5 UNL 1 1.303 0.035 0.059 1.00 0.00 C +HETATM 7 C6 UNL 1 2.024 0.855 0.846 1.00 0.00 C +HETATM 8 C7 UNL 1 2.976 0.076 1.617 1.00 0.00 C +HETATM 9 C8 UNL 1 2.861 -1.220 1.291 1.00 0.00 C +HETATM 10 C9 UNL 1 1.822 -1.297 0.295 1.00 0.00 C1- +HETATM 11 H1 UNL 1 -2.575 -1.367 0.012 1.00 0.00 H +HETATM 12 H2 UNL 1 -1.209 -1.878 -1.036 1.00 0.00 H +HETATM 13 H3 UNL 1 -0.945 -1.556 0.717 1.00 0.00 H +HETATM 14 H4 UNL 1 -3.154 0.507 -1.336 1.00 0.00 H +HETATM 15 H5 UNL 1 -1.906 1.684 -1.867 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.897 0.007 -2.518 1.00 0.00 H +HETATM 17 H7 UNL 1 -2.574 0.962 0.949 1.00 0.00 H +HETATM 18 H8 UNL 1 -1.251 2.086 0.490 1.00 0.00 H +HETATM 19 H9 UNL 1 -0.919 0.683 1.569 1.00 0.00 H +HETATM 20 H10 UNL 1 0.393 -0.222 -1.854 1.00 0.00 H +HETATM 21 H11 UNL 1 0.356 1.432 -1.236 1.00 0.00 H +HETATM 22 H12 UNL 1 1.955 1.931 0.911 1.00 0.00 H +HETATM 23 H13 UNL 1 3.679 0.496 2.323 1.00 0.00 H +HETATM 24 H14 UNL 1 3.449 -2.044 1.665 1.00 0.00 H +HETATM 25 H15 UNL 1 1.683 -2.152 -0.349 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 4 5 +CONECT 3 14 15 16 +CONECT 4 17 18 19 +CONECT 5 6 20 21 +CONECT 6 7 7 10 +CONECT 7 8 22 +CONECT 8 9 9 23 +CONECT 9 10 24 +CONECT 10 25 +END diff --git a/structures_3d/HIYMHQJFHVEJNB-UHFFFAOYSA-N.sdf b/structures_3d/HIYMHQJFHVEJNB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d40a27800e26733663ad8c946c0e69167622d067 --- /dev/null +++ b/structures_3d/HIYMHQJFHVEJNB-UHFFFAOYSA-N.sdf @@ -0,0 +1,56 @@ + + RDKit 3D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + -1.5017 -1.2662 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2076 0.1910 -0.5003 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1122 0.6320 -1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5072 1.0481 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2584 0.3775 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3034 0.0349 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0239 0.8550 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9762 0.0760 1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8613 -1.2200 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8224 -1.2967 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5749 -1.3672 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2095 -1.8780 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9452 -1.5562 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1541 0.5065 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9064 1.6837 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8967 0.0073 -2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5743 0.9623 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2508 2.0859 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9193 0.6833 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3933 -0.2219 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3556 1.4315 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9549 1.9313 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6787 0.4955 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4490 -2.0437 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6827 -2.1520 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 6 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 3 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 7 22 1 0 + 8 23 1 0 + 9 24 1 0 + 10 25 1 0 +M CHG 2 2 1 10 -1 +M END diff --git a/structures_3d/HIYMHQJFHVEJNB-UHFFFAOYSA-N.xyz b/structures_3d/HIYMHQJFHVEJNB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..45834515c23728594b58eeb67b725b42d20df5a5 --- /dev/null +++ b/structures_3d/HIYMHQJFHVEJNB-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C -1.501709 -1.266225 -0.178011 +N -1.207556 0.191042 -0.500261 +C -2.112220 0.632045 -1.646010 +C -1.507183 1.048105 0.722196 +C 0.258424 0.377493 -0.945056 +C 1.303381 0.034880 0.058645 +C 2.023863 0.855040 0.846437 +C 2.976199 0.075998 1.616805 +C 2.861334 -1.220005 1.290791 +C 1.822423 -1.296685 0.295185 +H -2.574934 -1.367217 0.011615 +H -1.209465 -1.878041 -1.036393 +H -0.945182 -1.556200 0.716578 +H -3.154081 0.506509 -1.336098 +H -1.906446 1.683736 -1.866607 +H -1.896684 0.007258 -2.517917 +H -2.574318 0.962307 0.949288 +H -1.250764 2.085937 0.489977 +H -0.919310 0.683292 1.568706 +H 0.393312 -0.221908 -1.854291 +H 0.355586 1.431523 -1.235888 +H 1.954917 1.931321 0.911094 +H 3.678745 0.495501 2.322703 +H 3.449013 -2.043659 1.665178 +H 1.682655 -2.152047 -0.348668 diff --git a/structures_3d/HIZVCIIORGCREW-UHFFFAOYSA-N.pdb b/structures_3d/HIZVCIIORGCREW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..66823651ac23752888b4a2ede425663d0fbe1f32 --- /dev/null +++ b/structures_3d/HIZVCIIORGCREW-UHFFFAOYSA-N.pdb @@ -0,0 +1,18 @@ +HETATM 1 C1 UNL 1 -1.090 0.535 -0.151 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.785 -0.891 0.295 1.00 0.00 C +HETATM 3 O1 UNL 1 0.445 -1.366 -0.277 1.00 0.00 O +HETATM 4 C3 UNL 1 1.417 -0.397 -0.236 1.00 0.00 C +HETATM 5 C4 UNL 1 1.193 0.893 0.036 1.00 0.00 C +HETATM 6 O2 UNL 1 -0.048 1.441 0.247 1.00 0.00 O +HETATM 7 H1 UNL 1 -1.191 0.590 -1.242 1.00 0.00 H +HETATM 8 H2 UNL 1 -2.026 0.884 0.296 1.00 0.00 H +HETATM 9 H3 UNL 1 -1.585 -1.569 -0.018 1.00 0.00 H +HETATM 10 H4 UNL 1 -0.696 -0.949 1.387 1.00 0.00 H +HETATM 11 H5 UNL 1 2.394 -0.809 -0.452 1.00 0.00 H +HETATM 12 H6 UNL 1 1.973 1.638 0.116 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 9 10 +CONECT 3 4 +CONECT 4 5 5 11 +CONECT 5 6 12 +END diff --git a/structures_3d/HIZVCIIORGCREW-UHFFFAOYSA-N.sdf b/structures_3d/HIZVCIIORGCREW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2a5a9d06c28526de58a02752122e9dcddabb4562 --- /dev/null +++ b/structures_3d/HIZVCIIORGCREW-UHFFFAOYSA-N.sdf @@ -0,0 +1,29 @@ + + RDKit 3D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + -1.0902 0.5349 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7852 -0.8909 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4445 -1.3658 -0.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4172 -0.3971 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1932 0.8927 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0481 1.4410 0.2467 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1908 0.5904 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0262 0.8838 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5846 -1.5694 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6965 -0.9487 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3939 -0.8088 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9729 1.6379 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 1 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 4 11 1 0 + 5 12 1 0 +M END diff --git a/structures_3d/HIZVCIIORGCREW-UHFFFAOYSA-N.xyz b/structures_3d/HIZVCIIORGCREW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bcdc7e2bc52b313588a3ed76fe63f2ca3f77de99 --- /dev/null +++ b/structures_3d/HIZVCIIORGCREW-UHFFFAOYSA-N.xyz @@ -0,0 +1,14 @@ +12 + +C -1.090224 0.534873 -0.151212 +C -0.785187 -0.890940 0.295383 +O 0.444507 -1.365763 -0.277210 +C 1.417173 -0.397128 -0.236452 +C 1.193206 0.892736 0.035780 +O -0.048112 1.441022 0.246736 +H -1.190826 0.590358 -1.242275 +H -2.026250 0.883807 0.295860 +H -1.584639 -1.569372 -0.018273 +H -0.696467 -0.948680 1.387361 +H 2.393871 -0.808826 -0.451534 +H 1.972946 1.637914 0.115835 diff --git a/structures_3d/HJPJNDWJYRVAIR-UHFFFAOYSA-N.pdb b/structures_3d/HJPJNDWJYRVAIR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c459e03a8ef8cb40d2ec1bf3d59f134a0bc49e51 --- /dev/null +++ b/structures_3d/HJPJNDWJYRVAIR-UHFFFAOYSA-N.pdb @@ -0,0 +1,146 @@ +HETATM 1 C1 UNL 1 -0.620 -3.723 -1.901 1.00 0.00 C +HETATM 2 C2 UNL 1 0.429 -3.643 -0.809 1.00 0.00 C +HETATM 3 C3 UNL 1 1.080 -4.819 -0.401 1.00 0.00 C +HETATM 4 C4 UNL 1 2.034 -4.769 0.615 1.00 0.00 C +HETATM 5 C5 UNL 1 2.343 -3.561 1.251 1.00 0.00 C +HETATM 6 C6 UNL 1 1.696 -2.371 0.874 1.00 0.00 C +HETATM 7 C7 UNL 1 0.771 -2.425 -0.187 1.00 0.00 C +HETATM 8 O1 UNL 1 0.161 -1.297 -0.669 1.00 0.00 O +HETATM 9 C8 UNL 1 1.988 -1.112 1.665 1.00 0.00 C +HETATM 10 C9 UNL 1 3.000 -0.177 1.035 1.00 0.00 C +HETATM 11 C10 UNL 1 4.368 -0.370 1.272 1.00 0.00 C +HETATM 12 C11 UNL 1 5.297 0.499 0.702 1.00 0.00 C +HETATM 13 C12 UNL 1 4.886 1.547 -0.130 1.00 0.00 C +HETATM 14 C13 UNL 1 3.523 1.758 -0.402 1.00 0.00 C +HETATM 15 C14 UNL 1 2.603 0.889 0.208 1.00 0.00 C +HETATM 16 O2 UNL 1 1.258 1.025 0.002 1.00 0.00 O +HETATM 17 C15 UNL 1 3.167 2.805 -1.445 1.00 0.00 C +HETATM 18 C16 UNL 1 1.957 3.668 -1.170 1.00 0.00 C +HETATM 19 C17 UNL 1 2.090 4.790 -0.336 1.00 0.00 C +HETATM 20 C18 UNL 1 0.988 5.615 -0.092 1.00 0.00 C +HETATM 21 C19 UNL 1 -0.254 5.342 -0.669 1.00 0.00 C +HETATM 22 C20 UNL 1 -0.419 4.209 -1.483 1.00 0.00 C +HETATM 23 C21 UNL 1 0.693 3.390 -1.727 1.00 0.00 C +HETATM 24 O3 UNL 1 0.496 2.275 -2.493 1.00 0.00 O +HETATM 25 C22 UNL 1 -1.793 3.863 -2.029 1.00 0.00 C +HETATM 26 C23 UNL 1 -2.558 2.842 -1.204 1.00 0.00 C +HETATM 27 C24 UNL 1 -3.090 1.677 -1.780 1.00 0.00 C +HETATM 28 C25 UNL 1 -3.868 0.762 -1.045 1.00 0.00 C +HETATM 29 C26 UNL 1 -4.052 0.993 0.326 1.00 0.00 C +HETATM 30 C27 UNL 1 -3.505 2.132 0.919 1.00 0.00 C +HETATM 31 C28 UNL 1 -2.789 3.065 0.164 1.00 0.00 C +HETATM 32 S1 UNL 1 -3.728 2.389 2.658 1.00 0.00 S +HETATM 33 O4 UNL 1 -5.141 2.293 2.952 1.00 0.00 O +HETATM 34 O5 UNL 1 -2.948 3.540 3.063 1.00 0.00 O +HETATM 35 O6 UNL 1 -3.039 1.097 3.340 1.00 0.00 O +HETATM 36 C29 UNL 1 -4.529 -0.438 -1.695 1.00 0.00 C +HETATM 37 C30 UNL 1 -3.901 -1.769 -1.346 1.00 0.00 C +HETATM 38 C31 UNL 1 -2.607 -2.112 -1.764 1.00 0.00 C +HETATM 39 C32 UNL 1 -2.017 -3.350 -1.445 1.00 0.00 C +HETATM 40 C33 UNL 1 -2.748 -4.252 -0.659 1.00 0.00 C +HETATM 41 C34 UNL 1 -4.033 -3.917 -0.229 1.00 0.00 C +HETATM 42 C35 UNL 1 -4.616 -2.694 -0.573 1.00 0.00 C +HETATM 43 S2 UNL 1 -4.957 -5.034 0.792 1.00 0.00 S +HETATM 44 O7 UNL 1 -4.245 -6.290 0.870 1.00 0.00 O +HETATM 45 O8 UNL 1 -5.359 -4.309 1.976 1.00 0.00 O +HETATM 46 O9 UNL 1 -6.278 -5.354 -0.076 1.00 0.00 O +HETATM 47 O10 UNL 1 -1.887 -1.177 -2.463 1.00 0.00 O +HETATM 48 O11 UNL 1 -2.813 1.418 -3.094 1.00 0.00 O +HETATM 49 S3 UNL 1 1.187 7.040 0.948 1.00 0.00 S +HETATM 50 O12 UNL 1 2.553 7.496 0.825 1.00 0.00 O +HETATM 51 O13 UNL 1 0.063 7.923 0.736 1.00 0.00 O +HETATM 52 O14 UNL 1 0.997 6.447 2.438 1.00 0.00 O +HETATM 53 S4 UNL 1 7.028 0.282 1.016 1.00 0.00 S +HETATM 54 O15 UNL 1 7.673 0.020 -0.249 1.00 0.00 O +HETATM 55 O16 UNL 1 7.181 -0.597 2.156 1.00 0.00 O +HETATM 56 O17 UNL 1 7.517 1.729 1.537 1.00 0.00 O +HETATM 57 S5 UNL 1 2.897 -6.241 1.100 1.00 0.00 S +HETATM 58 O18 UNL 1 4.285 -5.895 1.312 1.00 0.00 O +HETATM 59 O19 UNL 1 2.520 -7.323 0.217 1.00 0.00 O +HETATM 60 O20 UNL 1 2.285 -6.600 2.549 1.00 0.00 O +HETATM 61 H1 UNL 1 -0.297 -3.100 -2.744 1.00 0.00 H +HETATM 62 H2 UNL 1 -0.663 -4.740 -2.314 1.00 0.00 H +HETATM 63 H3 UNL 1 0.845 -5.769 -0.882 1.00 0.00 H +HETATM 64 H4 UNL 1 3.077 -3.554 2.055 1.00 0.00 H +HETATM 65 H5 UNL 1 0.582 -0.508 -0.278 1.00 0.00 H +HETATM 66 H6 UNL 1 1.045 -0.587 1.867 1.00 0.00 H +HETATM 67 H7 UNL 1 2.346 -1.383 2.669 1.00 0.00 H +HETATM 68 H8 UNL 1 4.703 -1.193 1.901 1.00 0.00 H +HETATM 69 H9 UNL 1 5.642 2.181 -0.591 1.00 0.00 H +HETATM 70 H10 UNL 1 1.019 1.924 0.305 1.00 0.00 H +HETATM 71 H11 UNL 1 3.064 2.302 -2.414 1.00 0.00 H +HETATM 72 H12 UNL 1 4.017 3.488 -1.580 1.00 0.00 H +HETATM 73 H13 UNL 1 3.052 5.032 0.116 1.00 0.00 H +HETATM 74 H14 UNL 1 -1.103 5.998 -0.474 1.00 0.00 H +HETATM 75 H15 UNL 1 1.055 1.553 -2.153 1.00 0.00 H +HETATM 76 H16 UNL 1 -2.407 4.772 -2.084 1.00 0.00 H +HETATM 77 H17 UNL 1 -1.681 3.544 -3.072 1.00 0.00 H +HETATM 78 H18 UNL 1 -4.630 0.292 0.925 1.00 0.00 H +HETATM 79 H19 UNL 1 -2.408 3.964 0.641 1.00 0.00 H +HETATM 80 H20 UNL 1 -3.543 0.893 4.157 1.00 0.00 H +HETATM 81 H21 UNL 1 -5.588 -0.430 -1.403 1.00 0.00 H +HETATM 82 H22 UNL 1 -4.557 -0.345 -2.789 1.00 0.00 H +HETATM 83 H23 UNL 1 -2.312 -5.209 -0.379 1.00 0.00 H +HETATM 84 H24 UNL 1 -5.622 -2.463 -0.223 1.00 0.00 H +HETATM 85 H25 UNL 1 -6.327 -6.327 -0.192 1.00 0.00 H +HETATM 86 H26 UNL 1 -1.008 -1.164 -2.018 1.00 0.00 H +HETATM 87 H27 UNL 1 -2.553 0.474 -3.136 1.00 0.00 H +HETATM 88 H28 UNL 1 0.257 6.937 2.860 1.00 0.00 H +HETATM 89 H29 UNL 1 8.000 1.589 2.379 1.00 0.00 H +HETATM 90 H30 UNL 1 2.773 -7.378 2.897 1.00 0.00 H +CONECT 1 2 39 61 62 +CONECT 2 3 7 7 +CONECT 3 4 4 63 +CONECT 4 5 57 +CONECT 5 6 6 64 +CONECT 6 7 9 +CONECT 7 8 +CONECT 8 65 +CONECT 9 10 66 67 +CONECT 10 11 11 15 +CONECT 11 12 68 +CONECT 12 13 13 53 +CONECT 13 14 69 +CONECT 14 15 15 17 +CONECT 15 16 +CONECT 16 70 +CONECT 17 18 71 72 +CONECT 18 19 19 23 +CONECT 19 20 73 +CONECT 20 21 21 49 +CONECT 21 22 74 +CONECT 22 23 23 25 +CONECT 23 24 +CONECT 24 75 +CONECT 25 26 76 77 +CONECT 26 27 27 31 +CONECT 27 28 48 +CONECT 28 29 29 36 +CONECT 29 30 78 +CONECT 30 31 31 32 +CONECT 31 79 +CONECT 32 33 33 34 34 +CONECT 32 35 +CONECT 35 80 +CONECT 36 37 81 82 +CONECT 37 38 38 42 +CONECT 38 39 47 +CONECT 39 40 40 +CONECT 40 41 83 +CONECT 41 42 42 43 +CONECT 42 84 +CONECT 43 44 44 45 45 +CONECT 43 46 +CONECT 46 85 +CONECT 47 86 +CONECT 48 87 +CONECT 49 50 50 51 51 +CONECT 49 52 +CONECT 52 88 +CONECT 53 54 54 55 55 +CONECT 53 56 +CONECT 56 89 +CONECT 57 58 58 59 59 +CONECT 57 60 +CONECT 60 90 +END diff --git a/structures_3d/HJPJNDWJYRVAIR-UHFFFAOYSA-N.sdf b/structures_3d/HJPJNDWJYRVAIR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b547af405076ebf40f1b160cf0b25532fe758fd4 --- /dev/null +++ b/structures_3d/HJPJNDWJYRVAIR-UHFFFAOYSA-N.sdf @@ -0,0 +1,190 @@ + + RDKit 3D + + 90 95 0 0 0 0 0 0 0 0999 V2000 + -0.6201 -3.7227 -1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4295 -3.6433 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0799 -4.8188 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0340 -4.7687 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3426 -3.5611 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6961 -2.3709 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7715 -2.4245 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1608 -1.2972 -0.6693 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9883 -1.1119 1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0002 -0.1774 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3680 -0.3698 1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2970 0.4990 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8858 1.5468 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5227 1.7581 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6035 0.8895 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2579 1.0247 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1669 2.8050 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9567 3.6679 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0897 4.7897 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9883 5.6150 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2545 5.3421 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4192 4.2093 -1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6935 3.3904 -1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4961 2.2749 -2.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7931 3.8631 -2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5584 2.8424 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0903 1.6772 -1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8684 0.7625 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0522 0.9931 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5053 2.1323 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7889 3.0648 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7281 2.3886 2.6575 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1409 2.2925 2.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9476 3.5403 3.0626 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0391 1.0965 3.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5287 -0.4382 -1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9015 -1.7685 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6068 -2.1121 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0173 -3.3496 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7478 -4.2525 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0334 -3.9172 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6158 -2.6936 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9565 -5.0336 0.7920 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2445 -6.2900 0.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3594 -4.3093 1.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2777 -5.3540 -0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8868 -1.1766 -2.4629 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8128 1.4176 -3.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1874 7.0398 0.9479 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5526 7.4957 0.8247 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0634 7.9226 0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9971 6.4474 2.4376 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0283 0.2822 1.0155 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6731 0.0201 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1808 -0.5966 2.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5170 1.7291 1.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8971 -6.2405 1.1004 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2851 -5.8952 1.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5199 -7.3226 0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2845 -6.5997 2.5493 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2971 -3.1002 -2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6629 -4.7405 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8447 -5.7685 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0771 -3.5539 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5822 -0.5076 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0452 -0.5867 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3460 -1.3830 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7035 -1.1935 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6419 2.1807 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0194 1.9245 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0638 2.3018 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0174 3.4885 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0521 5.0320 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1028 5.9985 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0545 1.5527 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4070 4.7721 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6812 3.5436 -3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6303 0.2920 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4083 3.9642 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5426 0.8930 4.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5880 -0.4295 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5569 -0.3448 -2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3116 -5.2090 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6217 -2.4627 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3266 -6.3272 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0084 -1.1635 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5525 0.4744 -3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2573 6.9374 2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0002 1.5891 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7728 -7.3779 2.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 22 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 30 32 1 0 + 32 33 2 0 + 32 34 2 0 + 32 35 1 0 + 28 36 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 41 43 1 0 + 43 44 2 0 + 43 45 2 0 + 43 46 1 0 + 38 47 1 0 + 27 48 1 0 + 20 49 1 0 + 49 50 2 0 + 49 51 2 0 + 49 52 1 0 + 12 53 1 0 + 53 54 2 0 + 53 55 2 0 + 53 56 1 0 + 4 57 1 0 + 57 58 2 0 + 57 59 2 0 + 57 60 1 0 + 39 1 1 0 + 7 2 2 0 + 15 10 1 0 + 23 18 1 0 + 31 26 1 0 + 42 37 1 0 + 1 61 1 0 + 1 62 1 0 + 3 63 1 0 + 5 64 1 0 + 8 65 1 0 + 9 66 1 0 + 9 67 1 0 + 11 68 1 0 + 13 69 1 0 + 16 70 1 0 + 17 71 1 0 + 17 72 1 0 + 19 73 1 0 + 21 74 1 0 + 24 75 1 0 + 25 76 1 0 + 25 77 1 0 + 29 78 1 0 + 31 79 1 0 + 35 80 1 0 + 36 81 1 0 + 36 82 1 0 + 40 83 1 0 + 42 84 1 0 + 46 85 1 0 + 47 86 1 0 + 48 87 1 0 + 52 88 1 0 + 56 89 1 0 + 60 90 1 0 +M END diff --git a/structures_3d/HJPJNDWJYRVAIR-UHFFFAOYSA-N.xyz b/structures_3d/HJPJNDWJYRVAIR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3b95f9ca99818bee225a222bede80975ae9dba14 --- /dev/null +++ b/structures_3d/HJPJNDWJYRVAIR-UHFFFAOYSA-N.xyz @@ -0,0 +1,92 @@ +90 + +C -0.620081 -3.722736 -1.901102 +C 0.429454 -3.643289 -0.808639 +C 1.079868 -4.818793 -0.401459 +C 2.033981 -4.768749 0.615181 +C 2.342642 -3.561061 1.250611 +C 1.696150 -2.370948 0.874191 +C 0.771472 -2.424536 -0.186617 +O 0.160816 -1.297182 -0.669329 +C 1.988347 -1.111871 1.664817 +C 3.000167 -0.177404 1.035066 +C 4.367955 -0.369834 1.272443 +C 5.296954 0.499048 0.702032 +C 4.885805 1.546786 -0.129774 +C 3.522705 1.758137 -0.402261 +C 2.603491 0.889483 0.208326 +O 1.257895 1.024658 0.001796 +C 3.166899 2.805035 -1.444909 +C 1.956680 3.667921 -1.169748 +C 2.089684 4.789711 -0.335596 +C 0.988292 5.615023 -0.092457 +C -0.254486 5.342133 -0.669014 +C -0.419234 4.209334 -1.483392 +C 0.693455 3.390385 -1.726654 +O 0.496126 2.274850 -2.493033 +C -1.793138 3.863106 -2.029052 +C -2.558445 2.842392 -1.204204 +C -3.090297 1.677190 -1.779685 +C -3.868368 0.762492 -1.044827 +C -4.052249 0.993052 0.326273 +C -3.505331 2.132308 0.919314 +C -2.788868 3.064804 0.163550 +S -3.728063 2.388578 2.657537 +O -5.140937 2.292509 2.951673 +O -2.947610 3.540316 3.062611 +O -3.039096 1.096536 3.340023 +C -4.528711 -0.438189 -1.695324 +C -3.901470 -1.768519 -1.346363 +C -2.606752 -2.112087 -1.764400 +C -2.017292 -3.349597 -1.444612 +C -2.747799 -4.252456 -0.658682 +C -4.033443 -3.917232 -0.229286 +C -4.615809 -2.693563 -0.572622 +S -4.956525 -5.033601 0.792044 +O -4.244545 -6.290036 0.870403 +O -5.359425 -4.309299 1.976358 +O -6.277671 -5.354006 -0.076019 +O -1.886790 -1.176585 -2.462883 +O -2.812840 1.417565 -3.093813 +S 1.187371 7.039758 0.947900 +O 2.552643 7.495688 0.824737 +O 0.063423 7.922553 0.735599 +O 0.997056 6.447399 2.437606 +S 7.028269 0.282214 1.015545 +O 7.673054 0.020073 -0.249374 +O 7.180759 -0.596627 2.156271 +O 7.516993 1.729125 1.536691 +S 2.897064 -6.240504 1.100421 +O 4.285133 -5.895218 1.312423 +O 2.519941 -7.322622 0.216904 +O 2.284535 -6.599692 2.549294 +H -0.297059 -3.100172 -2.744053 +H -0.662879 -4.740469 -2.314122 +H 0.844705 -5.768529 -0.881819 +H 3.077147 -3.553890 2.055348 +H 0.582249 -0.507574 -0.278357 +H 1.045171 -0.586746 1.866533 +H 2.345957 -1.383014 2.669220 +H 4.703464 -1.193490 1.901479 +H 5.641946 2.180722 -0.590935 +H 1.019366 1.924499 0.305291 +H 3.063753 2.301834 -2.414424 +H 4.017414 3.488464 -1.580186 +H 3.052110 5.031968 0.115595 +H -1.102829 5.998456 -0.474085 +H 1.054510 1.552651 -2.152594 +H -2.406959 4.772084 -2.083690 +H -1.681208 3.543615 -3.071710 +H -4.630297 0.292007 0.925199 +H -2.408329 3.964229 0.641048 +H -3.542631 0.893015 4.156900 +H -5.587988 -0.429518 -1.402914 +H -4.556856 -0.344790 -2.788715 +H -2.311610 -5.209002 -0.378679 +H -5.621708 -2.462693 -0.223214 +H -6.326639 -6.327185 -0.192223 +H -1.008396 -1.163537 -2.018048 +H -2.552542 0.474446 -3.135683 +H 0.257323 6.937436 2.859877 +H 8.000230 1.589146 2.379118 +H 2.772781 -7.377885 2.897333 diff --git a/structures_3d/HKCRVXUAKWXBLE-UHFFFAOYSA-N.pdb b/structures_3d/HKCRVXUAKWXBLE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..403ba6fd0f5ba26a4de8d9f7bc7ddc9604985a48 --- /dev/null +++ b/structures_3d/HKCRVXUAKWXBLE-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 TB1 UNL 1 0.000 0.000 0.000 1.00 0.00 TB3+ +END diff --git a/structures_3d/HKCRVXUAKWXBLE-UHFFFAOYSA-N.sdf b/structures_3d/HKCRVXUAKWXBLE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4568d8d7d4c78129d0f2add0e11e5391804d5703 --- /dev/null +++ b/structures_3d/HKCRVXUAKWXBLE-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Tb 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 3 +M END diff --git a/structures_3d/HKCRVXUAKWXBLE-UHFFFAOYSA-N.xyz b/structures_3d/HKCRVXUAKWXBLE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d93efb2268065eb9834dd818663ec32fe0691b51 --- /dev/null +++ b/structures_3d/HKCRVXUAKWXBLE-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Tb 0.000000 0.000000 0.000000 diff --git a/structures_3d/HKPSMSTXAHJIQM-UHFFFAOYSA-N.pdb b/structures_3d/HKPSMSTXAHJIQM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..84b907dbbbf25d6bdc48d039e0a5aba88ba62aae --- /dev/null +++ b/structures_3d/HKPSMSTXAHJIQM-UHFFFAOYSA-N.pdb @@ -0,0 +1,71 @@ +HETATM 1 O1 UNL 1 8.354 -1.285 -0.982 1.00 0.00 O +HETATM 2 C1 UNL 1 7.901 -0.001 -1.409 1.00 0.00 C +HETATM 3 C2 UNL 1 7.183 0.697 -0.259 1.00 0.00 C +HETATM 4 O2 UNL 1 6.065 -0.114 0.121 1.00 0.00 O +HETATM 5 C3 UNL 1 5.330 0.468 1.200 1.00 0.00 C +HETATM 6 C4 UNL 1 4.163 -0.446 1.588 1.00 0.00 C +HETATM 7 O3 UNL 1 3.221 -0.695 0.543 1.00 0.00 O +HETATM 8 C5 UNL 1 2.559 0.437 -0.021 1.00 0.00 C +HETATM 9 C6 UNL 1 1.757 1.283 0.974 1.00 0.00 C +HETATM 10 O4 UNL 1 0.794 0.508 1.688 1.00 0.00 O +HETATM 11 C7 UNL 1 -0.443 0.316 1.142 1.00 0.00 C +HETATM 12 C8 UNL 1 -1.320 -0.415 1.948 1.00 0.00 C +HETATM 13 C9 UNL 1 -2.623 -0.688 1.523 1.00 0.00 C +HETATM 14 C10 UNL 1 -3.074 -0.229 0.284 1.00 0.00 C +HETATM 15 C11 UNL 1 -2.187 0.488 -0.529 1.00 0.00 C +HETATM 16 C12 UNL 1 -0.881 0.763 -0.103 1.00 0.00 C +HETATM 17 N1 UNL 1 -4.381 -0.544 -0.132 1.00 0.00 N +HETATM 18 N2 UNL 1 -5.034 0.496 -0.370 1.00 0.00 N +HETATM 19 C13 UNL 1 -6.344 0.179 -0.774 1.00 0.00 C +HETATM 20 C14 UNL 1 -7.424 0.668 -0.031 1.00 0.00 C +HETATM 21 C15 UNL 1 -8.738 0.397 -0.422 1.00 0.00 C +HETATM 22 C16 UNL 1 -8.982 -0.359 -1.567 1.00 0.00 C +HETATM 23 C17 UNL 1 -7.915 -0.842 -2.324 1.00 0.00 C +HETATM 24 C18 UNL 1 -6.603 -0.569 -1.931 1.00 0.00 C +HETATM 25 H1 UNL 1 7.573 -1.704 -0.570 1.00 0.00 H +HETATM 26 H2 UNL 1 7.225 -0.154 -2.256 1.00 0.00 H +HETATM 27 H3 UNL 1 8.765 0.579 -1.741 1.00 0.00 H +HETATM 28 H4 UNL 1 7.857 0.793 0.600 1.00 0.00 H +HETATM 29 H5 UNL 1 6.837 1.687 -0.574 1.00 0.00 H +HETATM 30 H6 UNL 1 5.993 0.588 2.064 1.00 0.00 H +HETATM 31 H7 UNL 1 4.968 1.456 0.897 1.00 0.00 H +HETATM 32 H8 UNL 1 3.643 -0.057 2.468 1.00 0.00 H +HETATM 33 H9 UNL 1 4.566 -1.427 1.864 1.00 0.00 H +HETATM 34 H10 UNL 1 3.287 1.060 -0.552 1.00 0.00 H +HETATM 35 H11 UNL 1 1.884 0.032 -0.782 1.00 0.00 H +HETATM 36 H12 UNL 1 2.434 1.693 1.732 1.00 0.00 H +HETATM 37 H13 UNL 1 1.304 2.155 0.490 1.00 0.00 H +HETATM 38 H14 UNL 1 -0.985 -0.778 2.917 1.00 0.00 H +HETATM 39 H15 UNL 1 -3.290 -1.262 2.160 1.00 0.00 H +HETATM 40 H16 UNL 1 -2.517 0.833 -1.505 1.00 0.00 H +HETATM 41 H17 UNL 1 -0.240 1.320 -0.776 1.00 0.00 H +HETATM 42 H18 UNL 1 -7.236 1.260 0.860 1.00 0.00 H +HETATM 43 H19 UNL 1 -9.568 0.778 0.167 1.00 0.00 H +HETATM 44 H20 UNL 1 -10.004 -0.570 -1.872 1.00 0.00 H +HETATM 45 H21 UNL 1 -8.103 -1.428 -3.219 1.00 0.00 H +HETATM 46 H22 UNL 1 -5.773 -0.942 -2.526 1.00 0.00 H +CONECT 1 2 25 +CONECT 2 3 26 27 +CONECT 3 4 28 29 +CONECT 4 5 +CONECT 5 6 30 31 +CONECT 6 7 32 33 +CONECT 7 8 +CONECT 8 9 34 35 +CONECT 9 10 36 37 +CONECT 10 11 +CONECT 11 12 16 16 +CONECT 12 13 13 38 +CONECT 13 14 39 +CONECT 14 15 15 17 +CONECT 15 16 40 +CONECT 16 41 +CONECT 17 18 18 +CONECT 18 19 +CONECT 19 20 20 24 +CONECT 20 21 42 +CONECT 21 22 22 43 +CONECT 22 23 44 +CONECT 23 24 24 45 +CONECT 24 46 +END diff --git a/structures_3d/HKPSMSTXAHJIQM-UHFFFAOYSA-N.sdf b/structures_3d/HKPSMSTXAHJIQM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cca5bf482d3f995c0c26513a56430cc2e04998da --- /dev/null +++ b/structures_3d/HKPSMSTXAHJIQM-UHFFFAOYSA-N.sdf @@ -0,0 +1,98 @@ + + RDKit 3D + + 46 47 0 0 0 0 0 0 0 0999 V2000 + 8.3544 -1.2846 -0.9824 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9006 -0.0013 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1833 0.6969 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0651 -0.1137 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3297 0.4679 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1635 -0.4463 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2213 -0.6947 0.5433 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5591 0.4369 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7574 1.2834 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7942 0.5076 1.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4425 0.3157 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3200 -0.4147 1.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6231 -0.6885 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0744 -0.2293 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1870 0.4876 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8809 0.7633 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3805 -0.5445 -0.1324 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0336 0.4957 -0.3703 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3438 0.1787 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4239 0.6676 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7377 0.3973 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9817 -0.3588 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9150 -0.8415 -2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6025 -0.5693 -1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5733 -1.7044 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2248 -0.1540 -2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7654 0.5794 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8568 0.7933 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8366 1.6865 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9930 0.5879 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9683 1.4557 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6430 -0.0570 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5656 -1.4275 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2868 1.0595 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8840 0.0323 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4336 1.6933 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3039 2.1555 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9851 -0.7782 2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2903 -1.2619 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5174 0.8333 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2404 1.3204 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2361 1.2603 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5680 0.7778 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0038 -0.5701 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1027 -1.4280 -3.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7732 -0.9424 -2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 16 11 2 0 + 24 19 1 0 + 1 25 1 0 + 2 26 1 0 + 2 27 1 0 + 3 28 1 0 + 3 29 1 0 + 5 30 1 0 + 5 31 1 0 + 6 32 1 0 + 6 33 1 0 + 8 34 1 0 + 8 35 1 0 + 9 36 1 0 + 9 37 1 0 + 12 38 1 0 + 13 39 1 0 + 15 40 1 0 + 16 41 1 0 + 20 42 1 0 + 21 43 1 0 + 22 44 1 0 + 23 45 1 0 + 24 46 1 0 +M END diff --git a/structures_3d/HKPSMSTXAHJIQM-UHFFFAOYSA-N.xyz b/structures_3d/HKPSMSTXAHJIQM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..65a4394461f1191be2a63c219f4939c122134718 --- /dev/null +++ b/structures_3d/HKPSMSTXAHJIQM-UHFFFAOYSA-N.xyz @@ -0,0 +1,48 @@ +46 + +O 8.354373 -1.284625 -0.982378 +C 7.900615 -0.001259 -1.408954 +C 7.183288 0.696870 -0.258862 +O 6.065139 -0.113680 0.120696 +C 5.329743 0.467906 1.199707 +C 4.163492 -0.446331 1.587515 +O 3.221334 -0.694696 0.543255 +C 2.559130 0.436902 -0.021228 +C 1.757424 1.283435 0.974171 +O 0.794155 0.507600 1.688034 +C -0.442512 0.315724 1.142334 +C -1.320039 -0.414695 1.948399 +C -2.623141 -0.688488 1.522586 +C -3.074402 -0.229254 0.284193 +C -2.187013 0.487561 -0.528591 +C -0.880925 0.763257 -0.102769 +N -4.380522 -0.544489 -0.132375 +N -5.033589 0.495701 -0.370270 +C -6.343800 0.178742 -0.774122 +C -7.423931 0.667579 -0.031444 +C -8.737681 0.397317 -0.421869 +C -8.981731 -0.358837 -1.567420 +C -7.914969 -0.841512 -2.323970 +C -6.602547 -0.569320 -1.930957 +H 7.573280 -1.704389 -0.570026 +H 7.224824 -0.154037 -2.256258 +H 8.765430 0.579356 -1.741270 +H 7.856848 0.793315 0.599849 +H 6.836584 1.686542 -0.573930 +H 5.993035 0.587862 2.063849 +H 4.968280 1.455673 0.896748 +H 3.642953 -0.057042 2.468175 +H 4.565551 -1.427483 1.863622 +H 3.286824 1.059509 -0.551768 +H 1.884021 0.032350 -0.781825 +H 2.433635 1.693261 1.731715 +H 1.303940 2.155470 0.489687 +H -0.985131 -0.778157 2.917067 +H -3.290294 -1.261897 2.160489 +H -2.517434 0.833267 -1.505015 +H -0.240364 1.320369 -0.776339 +H -7.236136 1.260293 0.860020 +H -9.568046 0.777788 0.167192 +H -10.003756 -0.570109 -1.872001 +H -8.102690 -1.428035 -3.219488 +H -5.773247 -0.942368 -2.526173 diff --git a/structures_3d/HKQMWSYPBZQCRU-UHFFFAOYSA-N.pdb b/structures_3d/HKQMWSYPBZQCRU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..81802d1263b0828b133af02b8e93c225c6f5af4e --- /dev/null +++ b/structures_3d/HKQMWSYPBZQCRU-UHFFFAOYSA-N.pdb @@ -0,0 +1,81 @@ +HETATM 1 C1 UNL 1 -0.331 0.163 0.892 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.850 -0.049 1.040 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.637 0.209 -0.248 1.00 0.00 C +HETATM 4 N1 UNL 1 -4.149 0.080 -0.085 1.00 0.00 N1+ +HETATM 5 C4 UNL 1 -4.758 1.122 0.899 1.00 0.00 C +HETATM 6 C5 UNL 1 -6.303 0.965 0.929 1.00 0.00 C +HETATM 7 N2 UNL 1 -6.807 -0.109 0.037 1.00 0.00 N +HETATM 8 C6 UNL 1 -6.157 -1.383 0.437 1.00 0.00 C +HETATM 9 C7 UNL 1 -4.606 -1.330 0.387 1.00 0.00 C +HETATM 10 C8 UNL 1 -6.367 0.208 -1.343 1.00 0.00 C +HETATM 11 C9 UNL 1 -4.829 0.330 -1.479 1.00 0.00 C +HETATM 12 C10 UNL 1 0.338 -0.809 -0.085 1.00 0.00 C +HETATM 13 C11 UNL 1 1.861 -0.939 0.111 1.00 0.00 C +HETATM 14 C12 UNL 1 2.631 0.356 -0.158 1.00 0.00 C +HETATM 15 N3 UNL 1 4.146 0.210 -0.046 1.00 0.00 N1+ +HETATM 16 C13 UNL 1 4.754 -0.770 -1.092 1.00 0.00 C +HETATM 17 C14 UNL 1 6.301 -0.784 -0.952 1.00 0.00 C +HETATM 18 N4 UNL 1 6.807 0.117 0.115 1.00 0.00 N +HETATM 19 C15 UNL 1 6.175 -0.286 1.397 1.00 0.00 C +HETATM 20 C16 UNL 1 4.623 -0.253 1.361 1.00 0.00 C +HETATM 21 C17 UNL 1 6.349 1.491 -0.201 1.00 0.00 C +HETATM 22 C18 UNL 1 4.808 1.610 -0.307 1.00 0.00 C +HETATM 23 H1 UNL 1 -0.135 1.196 0.581 1.00 0.00 H +HETATM 24 H2 UNL 1 0.117 0.041 1.886 1.00 0.00 H +HETATM 25 H3 UNL 1 -2.021 -1.071 1.394 1.00 0.00 H +HETATM 26 H4 UNL 1 -2.193 0.625 1.831 1.00 0.00 H +HETATM 27 H5 UNL 1 -2.346 -0.506 -1.025 1.00 0.00 H +HETATM 28 H6 UNL 1 -2.444 1.222 -0.617 1.00 0.00 H +HETATM 29 H7 UNL 1 -4.336 0.926 1.888 1.00 0.00 H +HETATM 30 H8 UNL 1 -4.457 2.113 0.544 1.00 0.00 H +HETATM 31 H9 UNL 1 -6.771 1.920 0.658 1.00 0.00 H +HETATM 32 H10 UNL 1 -6.628 0.768 1.959 1.00 0.00 H +HETATM 33 H11 UNL 1 -6.479 -1.655 1.450 1.00 0.00 H +HETATM 34 H12 UNL 1 -6.514 -2.197 -0.207 1.00 0.00 H +HETATM 35 H13 UNL 1 -4.197 -2.055 -0.324 1.00 0.00 H +HETATM 36 H14 UNL 1 -4.186 -1.494 1.384 1.00 0.00 H +HETATM 37 H15 UNL 1 -6.735 -0.562 -2.033 1.00 0.00 H +HETATM 38 H16 UNL 1 -6.839 1.141 -1.676 1.00 0.00 H +HETATM 39 H17 UNL 1 -4.534 1.335 -1.800 1.00 0.00 H +HETATM 40 H18 UNL 1 -4.427 -0.420 -2.167 1.00 0.00 H +HETATM 41 H19 UNL 1 -0.098 -1.807 0.044 1.00 0.00 H +HETATM 42 H20 UNL 1 0.127 -0.502 -1.116 1.00 0.00 H +HETATM 43 H21 UNL 1 2.205 -1.729 -0.564 1.00 0.00 H +HETATM 44 H22 UNL 1 2.047 -1.289 1.132 1.00 0.00 H +HETATM 45 H23 UNL 1 2.423 0.720 -1.171 1.00 0.00 H +HETATM 46 H24 UNL 1 2.339 1.132 0.558 1.00 0.00 H +HETATM 47 H25 UNL 1 4.439 -0.422 -2.081 1.00 0.00 H +HETATM 48 H26 UNL 1 4.345 -1.764 -0.889 1.00 0.00 H +HETATM 49 H27 UNL 1 6.640 -1.809 -0.755 1.00 0.00 H +HETATM 50 H28 UNL 1 6.756 -0.509 -1.912 1.00 0.00 H +HETATM 51 H29 UNL 1 6.511 -1.295 1.668 1.00 0.00 H +HETATM 52 H30 UNL 1 6.534 0.363 2.205 1.00 0.00 H +HETATM 53 H31 UNL 1 4.216 -1.254 1.532 1.00 0.00 H +HETATM 54 H32 UNL 1 4.214 0.455 2.088 1.00 0.00 H +HETATM 55 H33 UNL 1 6.717 2.188 0.563 1.00 0.00 H +HETATM 56 H34 UNL 1 6.807 1.827 -1.140 1.00 0.00 H +HETATM 57 H35 UNL 1 4.498 1.925 -1.310 1.00 0.00 H +HETATM 58 H36 UNL 1 4.407 2.297 0.446 1.00 0.00 H +CONECT 1 2 12 23 24 +CONECT 2 3 25 26 +CONECT 3 4 27 28 +CONECT 4 5 9 11 +CONECT 5 6 29 30 +CONECT 6 7 31 32 +CONECT 7 8 10 +CONECT 8 9 33 34 +CONECT 9 35 36 +CONECT 10 11 37 38 +CONECT 11 39 40 +CONECT 12 13 41 42 +CONECT 13 14 43 44 +CONECT 14 15 45 46 +CONECT 15 16 20 22 +CONECT 16 17 47 48 +CONECT 17 18 49 50 +CONECT 18 19 21 +CONECT 19 20 51 52 +CONECT 20 53 54 +CONECT 21 22 55 56 +CONECT 22 57 58 +END diff --git a/structures_3d/HKQMWSYPBZQCRU-UHFFFAOYSA-N.sdf b/structures_3d/HKQMWSYPBZQCRU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4dd5fc190fcd5da1d4348dd1cbb59f27300dc582 --- /dev/null +++ b/structures_3d/HKQMWSYPBZQCRU-UHFFFAOYSA-N.sdf @@ -0,0 +1,125 @@ + + RDKit 3D + + 58 61 0 0 0 0 0 0 0 0999 V2000 + -0.3314 0.1630 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8499 -0.0491 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6375 0.2087 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1488 0.0804 -0.0853 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7579 1.1222 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3029 0.9654 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8070 -0.1093 0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1571 -1.3834 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6057 -1.3302 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3675 0.2076 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8289 0.3304 -1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3384 -0.8091 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8606 -0.9392 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6313 0.3562 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1457 0.2101 -0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7540 -0.7704 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3009 -0.7837 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8069 0.1172 0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1753 -0.2864 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6229 -0.2533 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3490 1.4914 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8078 1.6099 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1346 1.1956 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1173 0.0411 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0210 -1.0713 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1930 0.6247 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3460 -0.5064 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4439 1.2225 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3355 0.9264 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4571 2.1135 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7711 1.9199 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6281 0.7679 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4792 -1.6554 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5144 -2.1970 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1968 -2.0554 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1857 -1.4940 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7347 -0.5623 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8392 1.1409 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5337 1.3351 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4270 -0.4204 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0981 -1.8074 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1270 -0.5024 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2050 -1.7291 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0467 -1.2889 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4228 0.7204 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3391 1.1322 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4386 -0.4220 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3447 -1.7638 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6395 -1.8088 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7557 -0.5092 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5112 -1.2954 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5343 0.3635 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2156 -1.2539 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2143 0.4555 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7169 2.1877 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8070 1.8265 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4984 1.9253 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4066 2.2965 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 1 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 9 4 1 0 + 20 15 1 0 + 11 4 1 0 + 22 15 1 0 + 1 23 1 0 + 1 24 1 0 + 2 25 1 0 + 2 26 1 0 + 3 27 1 0 + 3 28 1 0 + 5 29 1 0 + 5 30 1 0 + 6 31 1 0 + 6 32 1 0 + 8 33 1 0 + 8 34 1 0 + 9 35 1 0 + 9 36 1 0 + 10 37 1 0 + 10 38 1 0 + 11 39 1 0 + 11 40 1 0 + 12 41 1 0 + 12 42 1 0 + 13 43 1 0 + 13 44 1 0 + 14 45 1 0 + 14 46 1 0 + 16 47 1 0 + 16 48 1 0 + 17 49 1 0 + 17 50 1 0 + 19 51 1 0 + 19 52 1 0 + 20 53 1 0 + 20 54 1 0 + 21 55 1 0 + 21 56 1 0 + 22 57 1 0 + 22 58 1 0 +M CHG 2 4 1 15 1 +M END diff --git a/structures_3d/HKQMWSYPBZQCRU-UHFFFAOYSA-N.xyz b/structures_3d/HKQMWSYPBZQCRU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9f75ed94fc84e65a450f509edeb8a86ae61e8bac --- /dev/null +++ b/structures_3d/HKQMWSYPBZQCRU-UHFFFAOYSA-N.xyz @@ -0,0 +1,60 @@ +58 + +C -0.331429 0.162954 0.892439 +C -1.849897 -0.049116 1.039518 +C -2.637480 0.208656 -0.248096 +N -4.148806 0.080414 -0.085300 +C -4.757865 1.122229 0.898898 +C -6.302904 0.965422 0.929445 +N -6.806959 -0.109316 0.036931 +C -6.157143 -1.383444 0.437044 +C -4.605656 -1.330216 0.387086 +C -6.367469 0.207625 -1.343007 +C -4.828859 0.330435 -1.478530 +C 0.338447 -0.809142 -0.084604 +C 1.860641 -0.939206 0.111281 +C 2.631332 0.356163 -0.158383 +N 4.145653 0.210096 -0.046130 +C 4.754038 -0.770414 -1.091825 +C 6.300939 -0.783657 -0.951833 +N 6.806878 0.117190 0.115044 +C 6.175283 -0.286441 1.397194 +C 4.622864 -0.253327 1.360725 +C 6.349008 1.491414 -0.200709 +C 4.807783 1.609902 -0.307314 +H -0.134600 1.195603 0.581055 +H 0.117292 0.041067 1.886212 +H -2.021033 -1.071327 1.393806 +H -2.193040 0.624652 1.831341 +H -2.345964 -0.506392 -1.025339 +H -2.443908 1.222453 -0.617191 +H -4.335520 0.926384 1.888280 +H -4.457139 2.113472 0.544264 +H -6.771110 1.919896 0.657555 +H -6.628077 0.767920 1.958752 +H -6.479159 -1.655400 1.450233 +H -6.514384 -2.197047 -0.206857 +H -4.196784 -2.055401 -0.324053 +H -4.185749 -1.494026 1.383646 +H -6.734687 -0.562312 -2.033294 +H -6.839185 1.140921 -1.675525 +H -4.533704 1.335058 -1.800046 +H -4.427003 -0.420427 -2.167356 +H -0.098086 -1.807421 0.044481 +H 0.127042 -0.502435 -1.115764 +H 2.205011 -1.729053 -0.564172 +H 2.046734 -1.288879 1.132464 +H 2.422793 0.720359 -1.170981 +H 2.339150 1.132163 0.557742 +H 4.438640 -0.421977 -2.080711 +H 4.344705 -1.763775 -0.888615 +H 6.639506 -1.808808 -0.755270 +H 6.755692 -0.509218 -1.912050 +H 6.511151 -1.295360 1.668274 +H 6.534332 0.363476 2.205195 +H 4.215557 -1.253883 1.531840 +H 4.214252 0.455452 2.088376 +H 6.716918 2.187700 0.563459 +H 6.807038 1.826545 -1.139856 +H 4.498369 1.925273 -1.309606 +H 4.406553 2.296526 0.445915 diff --git a/structures_3d/HKZLPVFGJNLROG-UHFFFAOYSA-M.pdb b/structures_3d/HKZLPVFGJNLROG-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..22b235064a55c34fd296db7b41f55f1fe2f9a486 --- /dev/null +++ b/structures_3d/HKZLPVFGJNLROG-UHFFFAOYSA-M.pdb @@ -0,0 +1,4 @@ +HETATM 1 CL1 UNL 1 0.488 0.000 0.000 1.00 0.00 CL +HETATM 2 AG1 UNL 1 -0.488 0.000 0.000 1.00 0.00 AG +CONECT 1 2 +END diff --git a/structures_3d/HKZLPVFGJNLROG-UHFFFAOYSA-M.sdf b/structures_3d/HKZLPVFGJNLROG-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5abd67d2638666f12015c67ee6c1068a3fb098a2 --- /dev/null +++ b/structures_3d/HKZLPVFGJNLROG-UHFFFAOYSA-M.sdf @@ -0,0 +1,8 @@ + + RDKit 3D + + 2 1 0 0 0 0 0 0 0 0999 V2000 + 0.4884 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4884 0.0000 0.0000 Ag 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 +M END diff --git a/structures_3d/HKZLPVFGJNLROG-UHFFFAOYSA-M.xyz b/structures_3d/HKZLPVFGJNLROG-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f0ad5c50f5f1f9188ade1f5607e0255811ce097b --- /dev/null +++ b/structures_3d/HKZLPVFGJNLROG-UHFFFAOYSA-M.xyz @@ -0,0 +1,4 @@ +2 + +Cl 0.488420 0.000000 0.000000 +Ag -0.488420 0.000000 0.000000 diff --git a/structures_3d/HLMNGNITCLNFFJ-UHFFFAOYSA-N.pdb b/structures_3d/HLMNGNITCLNFFJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a97a46e321f4512ef72414c40f98c42838f41b64 --- /dev/null +++ b/structures_3d/HLMNGNITCLNFFJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,51 @@ +HETATM 1 C1 UNL 1 1.765 0.430 -1.595 1.00 0.00 C +HETATM 2 C2 UNL 1 2.415 0.342 -0.207 1.00 0.00 C +HETATM 3 C3 UNL 1 1.819 1.430 0.698 1.00 0.00 C +HETATM 4 C4 UNL 1 0.300 1.239 0.829 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.363 1.327 -0.571 1.00 0.00 C +HETATM 6 C6 UNL 1 0.245 0.230 -1.483 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.059 -1.161 -0.870 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.577 -1.352 -0.740 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.170 -0.264 0.167 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.878 1.115 -0.442 1.00 0.00 C +HETATM 11 C11 UNL 1 -1.522 -0.349 1.556 1.00 0.00 C +HETATM 12 C12 UNL 1 -0.004 -0.151 1.444 1.00 0.00 C +HETATM 13 C13 UNL 1 0.603 -1.247 0.530 1.00 0.00 C +HETATM 14 C14 UNL 1 2.120 -1.036 0.402 1.00 0.00 C +HETATM 15 O1 UNL 1 -3.576 -0.434 0.274 1.00 0.00 O +HETATM 16 H1 UNL 1 2.193 -0.332 -2.258 1.00 0.00 H +HETATM 17 H2 UNL 1 1.981 1.404 -2.049 1.00 0.00 H +HETATM 18 H3 UNL 1 3.498 0.485 -0.295 1.00 0.00 H +HETATM 19 H4 UNL 1 2.036 2.422 0.283 1.00 0.00 H +HETATM 20 H5 UNL 1 2.287 1.391 1.689 1.00 0.00 H +HETATM 21 H6 UNL 1 -0.105 2.026 1.478 1.00 0.00 H +HETATM 22 H7 UNL 1 -0.176 2.316 -1.007 1.00 0.00 H +HETATM 23 H8 UNL 1 -0.199 0.297 -2.485 1.00 0.00 H +HETATM 24 H9 UNL 1 0.347 -1.947 -1.519 1.00 0.00 H +HETATM 25 H10 UNL 1 -1.802 -2.347 -0.335 1.00 0.00 H +HETATM 26 H11 UNL 1 -2.052 -1.320 -1.729 1.00 0.00 H +HETATM 27 H12 UNL 1 -2.361 1.204 -1.424 1.00 0.00 H +HETATM 28 H13 UNL 1 -2.323 1.904 0.178 1.00 0.00 H +HETATM 29 H14 UNL 1 -1.746 -1.319 2.019 1.00 0.00 H +HETATM 30 H15 UNL 1 -1.959 0.405 2.224 1.00 0.00 H +HETATM 31 H16 UNL 1 0.441 -0.217 2.445 1.00 0.00 H +HETATM 32 H17 UNL 1 0.415 -2.236 0.966 1.00 0.00 H +HETATM 33 H18 UNL 1 2.593 -1.119 1.388 1.00 0.00 H +HETATM 34 H19 UNL 1 2.555 -1.824 -0.226 1.00 0.00 H +HETATM 35 H20 UNL 1 -3.742 -1.311 0.661 1.00 0.00 H +CONECT 1 2 6 16 17 +CONECT 2 3 14 18 +CONECT 3 4 19 20 +CONECT 4 5 12 21 +CONECT 5 6 10 22 +CONECT 6 7 23 +CONECT 7 8 13 24 +CONECT 8 9 25 26 +CONECT 9 10 11 15 +CONECT 10 27 28 +CONECT 11 12 29 30 +CONECT 12 13 31 +CONECT 13 14 32 +CONECT 14 33 34 +CONECT 15 35 +END diff --git a/structures_3d/HLMNGNITCLNFFJ-UHFFFAOYSA-N.sdf b/structures_3d/HLMNGNITCLNFFJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6e1963dec755dde57374c29f0cd0aae2d4aef8f0 --- /dev/null +++ b/structures_3d/HLMNGNITCLNFFJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,79 @@ + + RDKit 3D + + 35 39 0 0 0 0 0 0 0 0999 V2000 + 1.7648 0.4295 -1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4150 0.3422 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8191 1.4303 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2997 1.2395 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3628 1.3268 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2450 0.2304 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0586 -1.1608 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5766 -1.3518 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1703 -0.2637 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8781 1.1148 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5222 -0.3495 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0038 -0.1510 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6031 -1.2471 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1201 -1.0362 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5761 -0.4345 0.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1932 -0.3322 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9810 1.4043 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4977 0.4849 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0363 2.4224 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2867 1.3906 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1046 2.0262 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1756 2.3159 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1985 0.2966 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3466 -1.9470 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8020 -2.3468 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0523 -1.3203 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3607 1.2043 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3227 1.9037 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7462 -1.3192 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9586 0.4048 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4405 -0.2169 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4155 -2.2363 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -1.1190 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5546 -1.8237 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7423 -1.3112 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 9 15 1 0 + 6 1 1 0 + 14 2 1 0 + 12 4 1 0 + 10 5 1 0 + 13 7 1 0 + 1 16 1 0 + 1 17 1 0 + 2 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 5 22 1 0 + 6 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 10 27 1 0 + 10 28 1 0 + 11 29 1 0 + 11 30 1 0 + 12 31 1 0 + 13 32 1 0 + 14 33 1 0 + 14 34 1 0 + 15 35 1 0 +M END diff --git a/structures_3d/HLMNGNITCLNFFJ-UHFFFAOYSA-N.xyz b/structures_3d/HLMNGNITCLNFFJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7155cf3b6c4977c486729e6ef020447e19089a59 --- /dev/null +++ b/structures_3d/HLMNGNITCLNFFJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,37 @@ +35 + +C 1.764795 0.429543 -1.594700 +C 2.414956 0.342183 -0.206584 +C 1.819126 1.430276 0.697988 +C 0.299744 1.239464 0.828600 +C -0.362763 1.326759 -0.570516 +C 0.244964 0.230436 -1.483096 +C -0.058605 -1.160796 -0.869683 +C -1.576635 -1.351776 -0.740139 +C -2.170272 -0.263689 0.166527 +C -1.878086 1.114807 -0.442094 +C -1.522220 -0.349473 1.556149 +C -0.003784 -0.151009 1.443753 +C 0.603128 -1.247138 0.530072 +C 2.120131 -1.036211 0.402058 +O -3.576082 -0.434495 0.274398 +H 2.193200 -0.332219 -2.257592 +H 1.981015 1.404296 -2.048948 +H 3.497704 0.484879 -0.294530 +H 2.036292 2.422368 0.283464 +H 2.286731 1.390616 1.689455 +H -0.104621 2.026163 1.477838 +H -0.175555 2.315935 -1.006717 +H -0.198513 0.296640 -2.484525 +H 0.346586 -1.947017 -1.518894 +H -1.801956 -2.346792 -0.335046 +H -2.052302 -1.320346 -1.728888 +H -2.360680 1.204274 -1.424021 +H -2.322710 1.903713 0.178404 +H -1.746163 -1.319162 2.019267 +H -1.958639 0.404844 2.223545 +H 0.440508 -0.216926 2.444782 +H 0.415458 -2.236288 0.966270 +H 2.592888 -1.119035 1.388404 +H 2.554627 -1.823666 -0.225925 +H -3.742272 -1.311159 0.660923 diff --git a/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-N.pdb b/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9a300694465a7fece89fae3c15344c5e53e81483 --- /dev/null +++ b/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-N.pdb @@ -0,0 +1,30 @@ +HETATM 1 C1 UNL 1 3.205 0.262 0.243 1.00 0.00 C +HETATM 2 C2 UNL 1 1.725 0.090 0.069 1.00 0.00 C +HETATM 3 C3 UNL 1 1.040 0.801 -0.923 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.333 0.617 -1.107 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.041 -0.296 -0.314 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.526 -0.475 -0.495 1.00 0.00 C +HETATM 7 N1 UNL 1 -3.276 0.453 0.344 1.00 0.00 N +HETATM 8 C7 UNL 1 -0.352 -1.011 0.674 1.00 0.00 C +HETATM 9 C8 UNL 1 1.020 -0.826 0.858 1.00 0.00 C +HETATM 10 H1 UNL 1 3.498 0.091 1.284 1.00 0.00 H +HETATM 11 H2 UNL 1 3.512 1.281 -0.017 1.00 0.00 H +HETATM 12 H3 UNL 1 3.742 -0.444 -0.397 1.00 0.00 H +HETATM 13 H4 UNL 1 1.571 1.506 -1.558 1.00 0.00 H +HETATM 14 H5 UNL 1 -0.846 1.188 -1.877 1.00 0.00 H +HETATM 15 H6 UNL 1 -2.799 -0.322 -1.545 1.00 0.00 H +HETATM 16 H7 UNL 1 -2.813 -1.504 -0.251 1.00 0.00 H +HETATM 17 H8 UNL 1 -2.983 1.402 0.119 1.00 0.00 H +HETATM 18 H9 UNL 1 -2.996 0.310 1.314 1.00 0.00 H +HETATM 19 H10 UNL 1 -0.882 -1.721 1.305 1.00 0.00 H +HETATM 20 H11 UNL 1 1.536 -1.401 1.623 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 9 9 +CONECT 3 4 4 13 +CONECT 4 5 14 +CONECT 5 6 8 8 +CONECT 6 7 15 16 +CONECT 7 17 18 +CONECT 8 9 19 +CONECT 9 20 +END diff --git a/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-N.sdf b/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f9bd90e04400f9faa6cc0a26aec0b80f6966671b --- /dev/null +++ b/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 3.2046 0.2625 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7250 0.0896 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0400 0.8009 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3326 0.6167 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0415 -0.2957 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5263 -0.4749 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2763 0.4526 0.3444 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3525 -1.0109 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0201 -0.8261 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4978 0.0913 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5123 1.2807 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7419 -0.4442 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5711 1.5062 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8462 1.1877 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7990 -0.3217 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8134 -1.5043 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9827 1.4023 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9961 0.3097 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8818 -1.7211 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5355 -1.4013 1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 2 0 + 8 9 1 0 + 9 2 2 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 3 13 1 0 + 4 14 1 0 + 6 15 1 0 + 6 16 1 0 + 7 17 1 0 + 7 18 1 0 + 8 19 1 0 + 9 20 1 0 +M END diff --git a/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-N.xyz b/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3f462a3cef1f74d488ca644580a465d6fba6b411 --- /dev/null +++ b/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 3.204584 0.262495 0.243162 +C 1.724957 0.089571 0.068592 +C 1.039968 0.800898 -0.922656 +C -0.332569 0.616679 -1.106951 +C -1.041463 -0.295658 -0.314384 +C -2.526276 -0.474887 -0.494773 +N -3.276261 0.452570 0.344439 +C -0.352471 -1.010882 0.673946 +C 1.020074 -0.826067 0.857587 +H 3.497788 0.091337 1.284297 +H 3.512329 1.280716 -0.017120 +H 3.741885 -0.444198 -0.396689 +H 1.571074 1.506206 -1.557984 +H -0.846205 1.187697 -1.877343 +H -2.798965 -0.321719 -1.545272 +H -2.813427 -1.504271 -0.251296 +H -2.982708 1.402259 0.118516 +H -2.996063 0.309660 1.314072 +H -0.881773 -1.721084 1.305482 +H 1.535521 -1.401321 1.623466 diff --git a/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-O.pdb b/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..195fa79ae5cee31a2cd2f44b872b447c26f3c3f4 --- /dev/null +++ b/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-O.pdb @@ -0,0 +1,31 @@ +HETATM 1 N1 UNL 1 -3.004 0.198 -0.887 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 -2.340 -0.446 0.266 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.854 -0.271 0.186 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.064 -1.201 -0.504 1.00 0.00 C +HETATM 5 C4 UNL 1 1.314 -1.011 -0.619 1.00 0.00 C +HETATM 6 C5 UNL 1 1.928 0.105 -0.043 1.00 0.00 C +HETATM 7 C6 UNL 1 1.139 1.044 0.630 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.240 0.858 0.747 1.00 0.00 C +HETATM 9 C8 UNL 1 3.407 0.320 -0.190 1.00 0.00 C +HETATM 10 H1 UNL 1 -4.024 0.089 -0.851 1.00 0.00 H +HETATM 11 H2 UNL 1 -2.784 1.201 -0.913 1.00 0.00 H +HETATM 12 H3 UNL 1 -2.664 -0.206 -1.768 1.00 0.00 H +HETATM 13 H4 UNL 1 -2.752 0.009 1.172 1.00 0.00 H +HETATM 14 H5 UNL 1 -2.623 -1.504 0.253 1.00 0.00 H +HETATM 15 H6 UNL 1 -0.500 -2.092 -0.954 1.00 0.00 H +HETATM 16 H7 UNL 1 1.915 -1.746 -1.155 1.00 0.00 H +HETATM 17 H8 UNL 1 1.602 1.924 1.075 1.00 0.00 H +HETATM 18 H9 UNL 1 -0.815 1.605 1.292 1.00 0.00 H +HETATM 19 H10 UNL 1 3.937 -0.636 -0.243 1.00 0.00 H +HETATM 20 H11 UNL 1 3.809 0.867 0.670 1.00 0.00 H +HETATM 21 H12 UNL 1 3.613 0.891 -1.100 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 13 14 +CONECT 3 4 8 8 +CONECT 4 5 5 15 +CONECT 5 6 16 +CONECT 6 7 7 9 +CONECT 7 8 17 +CONECT 8 18 +CONECT 9 19 20 21 +END diff --git a/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-O.sdf b/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e56840e066c42be9eab3ac19e8675523ed1cd669 --- /dev/null +++ b/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-O.sdf @@ -0,0 +1,48 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -3.0043 0.1982 -0.8871 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3398 -0.4460 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8545 -0.2707 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0645 -1.2013 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3144 -1.0114 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9280 0.1054 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1393 1.0438 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2399 0.8579 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4070 0.3205 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0235 0.0895 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7838 1.2012 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6640 -0.2059 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7523 0.0094 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6234 -1.5035 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5002 -2.0919 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9148 -1.7456 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6023 1.9240 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8151 1.6046 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9373 -0.6362 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8093 0.8667 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6129 0.8913 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 8 3 2 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 4 15 1 0 + 5 16 1 0 + 7 17 1 0 + 8 18 1 0 + 9 19 1 0 + 9 20 1 0 + 9 21 1 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-O.xyz b/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..92473c82cb2f8621c2daf0b86d3258f24cfc9980 --- /dev/null +++ b/structures_3d/HMTSWYPNXFHGEP-UHFFFAOYSA-O.xyz @@ -0,0 +1,23 @@ +21 + +N -3.004269 0.198196 -0.887136 +C -2.339813 -0.446033 0.266151 +C -0.854460 -0.270671 0.185762 +C -0.064475 -1.201252 -0.504406 +C 1.314354 -1.011364 -0.619038 +C 1.927962 0.105366 -0.043061 +C 1.139311 1.043779 0.629815 +C -0.239863 0.857946 0.746910 +C 3.407025 0.320460 -0.189715 +H -4.023548 0.089491 -0.851107 +H -2.783800 1.201163 -0.913080 +H -2.663962 -0.205900 -1.768113 +H -2.752274 0.009367 1.172424 +H -2.623419 -1.503502 0.253093 +H -0.500245 -2.091948 -0.954261 +H 1.914841 -1.745584 -1.155154 +H 1.602293 1.923991 1.074742 +H -0.815094 1.604632 1.292046 +H 3.937262 -0.636183 -0.243315 +H 3.809256 0.866708 0.669944 +H 3.612919 0.891337 -1.100311 diff --git a/structures_3d/HMWKYNUJIAKBTR-UHFFFAOYSA-N.pdb b/structures_3d/HMWKYNUJIAKBTR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..40f70ee05a37f3a9516308544872a2b03a0bd87c --- /dev/null +++ b/structures_3d/HMWKYNUJIAKBTR-UHFFFAOYSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 -3.767 0.363 0.177 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.302 0.108 -0.012 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.365 0.656 0.870 1.00 0.00 C +HETATM 4 C4 UNL 1 0.005 0.445 0.677 1.00 0.00 C +HETATM 5 C5 UNL 1 0.459 -0.309 -0.407 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.477 -0.844 -1.297 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.846 -0.634 -1.105 1.00 0.00 C +HETATM 8 S1 UNL 1 2.193 -0.640 -0.749 1.00 0.00 S1+ +HETATM 9 C8 UNL 1 2.735 -1.208 0.878 1.00 0.00 C +HETATM 10 C9 UNL 1 2.867 1.030 -0.625 1.00 0.00 C +HETATM 11 H1 UNL 1 -4.011 0.472 1.239 1.00 0.00 H +HETATM 12 H2 UNL 1 -4.059 1.278 -0.348 1.00 0.00 H +HETATM 13 H3 UNL 1 -4.362 -0.471 -0.208 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.694 1.253 1.718 1.00 0.00 H +HETATM 15 H5 UNL 1 0.696 0.884 1.388 1.00 0.00 H +HETATM 16 H6 UNL 1 -0.147 -1.429 -2.151 1.00 0.00 H +HETATM 17 H7 UNL 1 -2.551 -1.056 -1.817 1.00 0.00 H +HETATM 18 H8 UNL 1 2.505 -0.489 1.667 1.00 0.00 H +HETATM 19 H9 UNL 1 2.251 -2.162 1.100 1.00 0.00 H +HETATM 20 H10 UNL 1 3.817 -1.362 0.847 1.00 0.00 H +HETATM 21 H11 UNL 1 2.476 1.633 -1.448 1.00 0.00 H +HETATM 22 H12 UNL 1 2.623 1.508 0.326 1.00 0.00 H +HETATM 23 H13 UNL 1 3.955 0.972 -0.720 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 7 7 +CONECT 3 4 4 14 +CONECT 4 5 15 +CONECT 5 6 6 8 +CONECT 6 7 16 +CONECT 7 17 +CONECT 8 9 10 +CONECT 9 18 19 20 +CONECT 10 21 22 23 +END diff --git a/structures_3d/HMWKYNUJIAKBTR-UHFFFAOYSA-N.sdf b/structures_3d/HMWKYNUJIAKBTR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..deb2a1220737f06f176ff65510bab8c52328c3cb --- /dev/null +++ b/structures_3d/HMWKYNUJIAKBTR-UHFFFAOYSA-N.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -3.7672 0.3634 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3017 0.1081 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3648 0.6564 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0047 0.4452 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4586 -0.3086 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4775 -0.8438 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8459 -0.6340 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1927 -0.6402 -0.7486 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7348 -1.2076 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8671 1.0304 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0107 0.4722 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0586 1.2781 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3621 -0.4713 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6944 1.2533 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6961 0.8842 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1466 -1.4293 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5511 -1.0564 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 -0.4895 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2511 -2.1624 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8167 -1.3617 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4755 1.6333 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6233 1.5085 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9547 0.9717 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 8 10 1 0 + 7 2 2 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 3 14 1 0 + 4 15 1 0 + 6 16 1 0 + 7 17 1 0 + 9 18 1 0 + 9 19 1 0 + 9 20 1 0 + 10 21 1 0 + 10 22 1 0 + 10 23 1 0 +M CHG 1 8 1 +M END diff --git a/structures_3d/HMWKYNUJIAKBTR-UHFFFAOYSA-N.xyz b/structures_3d/HMWKYNUJIAKBTR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0d3aaeea0156b6cb90fbe163b04a1df98b42ea6a --- /dev/null +++ b/structures_3d/HMWKYNUJIAKBTR-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C -3.767169 0.363450 0.177378 +C -2.301661 0.108138 -0.011856 +C -1.364783 0.656434 0.870150 +C 0.004720 0.445226 0.676770 +C 0.458587 -0.308553 -0.407343 +C -0.477456 -0.843825 -1.296568 +C -1.845921 -0.634033 -1.105287 +S 2.192690 -0.640196 -0.748644 +C 2.734752 -1.207612 0.877851 +C 2.867116 1.030444 -0.624798 +H -4.010702 0.472199 1.239492 +H -4.058589 1.278055 -0.348062 +H -4.362132 -0.471291 -0.207923 +H -1.694379 1.253260 1.717741 +H 0.696055 0.884215 1.388157 +H -0.146558 -1.429341 -2.151423 +H -2.551061 -1.056402 -1.817386 +H 2.505042 -0.489452 1.667191 +H 2.251127 -2.162414 1.100050 +H 3.816746 -1.361691 0.846883 +H 2.475542 1.633265 -1.448321 +H 2.623296 1.508455 0.325795 +H 3.954738 0.971670 -0.719848 diff --git a/structures_3d/HNBQRTNZRFXNKL-UHFFFAOYSA-N.pdb b/structures_3d/HNBQRTNZRFXNKL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a45a5305ae9038ff39a4d3ea6ff5395c86f72c58 --- /dev/null +++ b/structures_3d/HNBQRTNZRFXNKL-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -2.715 1.744 -0.195 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.471 0.635 0.114 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.801 -0.559 0.336 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.403 -0.610 0.243 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.691 0.572 -0.079 1.00 0.00 C +HETATM 6 N1 UNL 1 -1.369 1.730 -0.292 1.00 0.00 N +HETATM 7 C6 UNL 1 0.714 0.521 -0.171 1.00 0.00 C +HETATM 8 N2 UNL 1 1.441 1.627 -0.477 1.00 0.00 N +HETATM 9 C7 UNL 1 2.785 1.544 -0.558 1.00 0.00 C +HETATM 10 C8 UNL 1 3.492 0.381 -0.346 1.00 0.00 C +HETATM 11 C9 UNL 1 2.773 -0.762 -0.033 1.00 0.00 C +HETATM 12 C10 UNL 1 1.375 -0.711 0.060 1.00 0.00 C +HETATM 13 C11 UNL 1 0.652 -1.865 0.376 1.00 0.00 C +HETATM 14 C12 UNL 1 -0.731 -1.815 0.467 1.00 0.00 C +HETATM 15 H1 UNL 1 -3.178 2.709 -0.380 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.550 0.698 0.180 1.00 0.00 H +HETATM 17 H3 UNL 1 -3.376 -1.449 0.581 1.00 0.00 H +HETATM 18 H4 UNL 1 3.289 2.473 -0.807 1.00 0.00 H +HETATM 19 H5 UNL 1 4.573 0.365 -0.423 1.00 0.00 H +HETATM 20 H6 UNL 1 3.309 -1.693 0.139 1.00 0.00 H +HETATM 21 H7 UNL 1 1.161 -2.811 0.553 1.00 0.00 H +HETATM 22 H8 UNL 1 -1.279 -2.722 0.714 1.00 0.00 H +CONECT 1 2 6 6 15 +CONECT 2 3 3 16 +CONECT 3 4 17 +CONECT 4 5 5 14 +CONECT 5 6 7 +CONECT 7 8 8 12 +CONECT 8 9 +CONECT 9 10 10 18 +CONECT 10 11 19 +CONECT 11 12 12 20 +CONECT 12 13 +CONECT 13 14 14 21 +CONECT 14 22 +END diff --git a/structures_3d/HNBQRTNZRFXNKL-UHFFFAOYSA-N.sdf b/structures_3d/HNBQRTNZRFXNKL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..626753368d7b7c724dfc0df1216d950ebd3b9a68 --- /dev/null +++ b/structures_3d/HNBQRTNZRFXNKL-UHFFFAOYSA-N.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -2.7149 1.7441 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4707 0.6350 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8012 -0.5592 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4029 -0.6100 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6906 0.5718 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3692 1.7295 -0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7139 0.5206 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4408 1.6270 -0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7850 1.5436 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4924 0.3811 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7730 -0.7625 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3747 -0.7112 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6523 -1.8654 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7308 -1.8150 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1782 2.7089 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5505 0.6977 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3760 -1.4491 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2888 2.4731 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5731 0.3650 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3090 -1.6928 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1610 -2.8106 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2790 -2.7216 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 6 1 2 0 + 12 7 1 0 + 14 4 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 9 18 1 0 + 10 19 1 0 + 11 20 1 0 + 13 21 1 0 + 14 22 1 0 +M END diff --git a/structures_3d/HNBQRTNZRFXNKL-UHFFFAOYSA-N.xyz b/structures_3d/HNBQRTNZRFXNKL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ab54ab5d434ab24cb6180ae320141aee0434f79d --- /dev/null +++ b/structures_3d/HNBQRTNZRFXNKL-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C -2.714891 1.744139 -0.194784 +C -3.470728 0.634981 0.113689 +C -2.801239 -0.559213 0.335529 +C -1.402879 -0.609952 0.243070 +C -0.690575 0.571806 -0.078681 +N -1.369236 1.729504 -0.291506 +C 0.713882 0.520589 -0.171488 +N 1.440846 1.627027 -0.477196 +C 2.785033 1.543582 -0.558171 +C 3.492405 0.381064 -0.346384 +C 2.773042 -0.762493 -0.032819 +C 1.374694 -0.711245 0.059524 +C 0.652312 -1.865413 0.375734 +C -0.730831 -1.814973 0.467131 +H -3.178239 2.708901 -0.379702 +H -4.550462 0.697703 0.179757 +H -3.375981 -1.449078 0.580609 +H 3.288787 2.473073 -0.807027 +H 4.573136 0.364973 -0.423110 +H 3.308952 -1.692849 0.138907 +H 1.160965 -2.810550 0.552851 +H -1.278991 -2.721575 0.714067 diff --git a/structures_3d/HNCJGWDJPQORCM-AATRIKPKSA-N.pdb b/structures_3d/HNCJGWDJPQORCM-AATRIKPKSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f84f5e17eb6264ab5ecbaaa8cd1c8e5a96f9707 --- /dev/null +++ b/structures_3d/HNCJGWDJPQORCM-AATRIKPKSA-N.pdb @@ -0,0 +1,71 @@ +HETATM 1 C1 UNL 1 -0.314 -1.196 0.272 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.597 -2.091 1.241 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.981 -2.609 1.512 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.081 -1.730 0.971 1.00 0.00 C +HETATM 5 C5 UNL 1 -4.388 -1.875 1.447 1.00 0.00 C +HETATM 6 C6 UNL 1 -5.402 -1.028 0.997 1.00 0.00 C +HETATM 7 C7 UNL 1 -5.123 0.005 0.092 1.00 0.00 C +HETATM 8 C8 UNL 1 -6.126 0.893 -0.329 1.00 0.00 C +HETATM 9 C9 UNL 1 -5.829 1.945 -1.195 1.00 0.00 C +HETATM 10 C10 UNL 1 -4.522 2.132 -1.640 1.00 0.00 C +HETATM 11 C11 UNL 1 -3.509 1.253 -1.241 1.00 0.00 C +HETATM 12 C12 UNL 1 -2.120 1.511 -1.638 1.00 0.00 C +HETATM 13 C13 UNL 1 -1.157 0.624 -1.348 1.00 0.00 C +HETATM 14 C14 UNL 1 -1.423 -0.706 -0.667 1.00 0.00 C +HETATM 15 C15 UNL 1 -2.801 -0.747 0.003 1.00 0.00 C +HETATM 16 C16 UNL 1 -3.805 0.165 -0.394 1.00 0.00 C +HETATM 17 C17 UNL 1 1.067 -0.814 0.017 1.00 0.00 C +HETATM 18 C18 UNL 1 1.890 -0.304 0.948 1.00 0.00 C +HETATM 19 C19 UNL 1 3.271 0.114 0.729 1.00 0.00 C +HETATM 20 C20 UNL 1 4.094 -0.580 -0.087 1.00 0.00 C +HETATM 21 C21 UNL 1 5.546 -0.257 -0.327 1.00 0.00 C +HETATM 22 N1 UNL 1 5.960 0.974 0.359 1.00 0.00 N +HETATM 23 C22 UNL 1 5.123 1.594 1.267 1.00 0.00 C +HETATM 24 C23 UNL 1 3.855 1.222 1.474 1.00 0.00 C +HETATM 25 C24 UNL 1 7.375 1.305 0.262 1.00 0.00 C +HETATM 26 H1 UNL 1 0.194 -2.501 1.864 1.00 0.00 H +HETATM 27 H2 UNL 1 -2.079 -3.619 1.098 1.00 0.00 H +HETATM 28 H3 UNL 1 -2.100 -2.678 2.601 1.00 0.00 H +HETATM 29 H4 UNL 1 -4.624 -2.644 2.179 1.00 0.00 H +HETATM 30 H5 UNL 1 -6.410 -1.164 1.383 1.00 0.00 H +HETATM 31 H6 UNL 1 -7.147 0.777 0.027 1.00 0.00 H +HETATM 32 H7 UNL 1 -6.613 2.630 -1.506 1.00 0.00 H +HETATM 33 H8 UNL 1 -4.299 2.974 -2.290 1.00 0.00 H +HETATM 34 H9 UNL 1 -1.890 2.436 -2.158 1.00 0.00 H +HETATM 35 H10 UNL 1 -0.147 0.845 -1.679 1.00 0.00 H +HETATM 36 H11 UNL 1 -1.461 -1.444 -1.484 1.00 0.00 H +HETATM 37 H12 UNL 1 1.404 -0.930 -1.011 1.00 0.00 H +HETATM 38 H13 UNL 1 1.514 -0.138 1.957 1.00 0.00 H +HETATM 39 H14 UNL 1 3.732 -1.456 -0.618 1.00 0.00 H +HETATM 40 H15 UNL 1 5.708 -0.142 -1.405 1.00 0.00 H +HETATM 41 H16 UNL 1 6.157 -1.098 0.023 1.00 0.00 H +HETATM 42 H17 UNL 1 5.562 2.424 1.813 1.00 0.00 H +HETATM 43 H18 UNL 1 3.240 1.745 2.197 1.00 0.00 H +HETATM 44 H19 UNL 1 7.528 2.389 0.325 1.00 0.00 H +HETATM 45 H20 UNL 1 7.797 0.968 -0.691 1.00 0.00 H +HETATM 46 H21 UNL 1 7.932 0.826 1.074 1.00 0.00 H +CONECT 1 2 2 14 17 +CONECT 2 3 26 +CONECT 3 4 27 28 +CONECT 4 5 15 15 +CONECT 5 6 6 29 +CONECT 6 7 30 +CONECT 7 8 8 16 +CONECT 8 9 31 +CONECT 9 10 10 32 +CONECT 10 11 33 +CONECT 11 12 16 16 +CONECT 12 13 13 34 +CONECT 13 14 35 +CONECT 14 15 36 +CONECT 15 16 +CONECT 17 18 18 37 +CONECT 18 19 38 +CONECT 19 20 20 24 +CONECT 20 21 39 +CONECT 21 22 40 41 +CONECT 22 23 25 +CONECT 23 24 24 42 +CONECT 24 43 +CONECT 25 44 45 46 +END diff --git a/structures_3d/HNCJGWDJPQORCM-AATRIKPKSA-N.sdf b/structures_3d/HNCJGWDJPQORCM-AATRIKPKSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8600a38a4bbfd881790899e209c1b710a35211e6 --- /dev/null +++ b/structures_3d/HNCJGWDJPQORCM-AATRIKPKSA-N.sdf @@ -0,0 +1,101 @@ + + RDKit 3D + + 46 50 0 0 0 0 0 0 0 0999 V2000 + -0.3139 -1.1958 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5974 -2.0911 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9814 -2.6093 1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0809 -1.7299 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3884 -1.8748 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4024 -1.0284 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1235 0.0055 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1261 0.8928 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8289 1.9449 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5221 2.1322 -1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5087 1.2528 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1203 1.5114 -1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1567 0.6241 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4227 -0.7064 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8006 -0.7468 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8046 0.1649 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0671 -0.8138 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8902 -0.3041 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2714 0.1136 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0936 -0.5803 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5456 -0.2567 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9602 0.9736 0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1235 1.5941 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8549 1.2221 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3750 1.3054 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1941 -2.5010 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0794 -3.6191 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0998 -2.6778 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6242 -2.6440 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4102 -1.1645 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1474 0.7769 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6129 2.6298 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2993 2.9740 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8900 2.4355 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1469 0.8446 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4610 -1.4439 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4038 -0.9297 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5138 -0.1378 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7325 -1.4559 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7085 -0.1419 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1565 -1.0975 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5624 2.4245 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2398 1.7453 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5283 2.3886 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7966 0.9683 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9319 0.8257 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 1 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 22 25 1 0 + 14 1 1 0 + 15 4 2 0 + 16 7 1 0 + 24 19 1 0 + 16 11 2 0 + 2 26 1 0 + 3 27 1 0 + 3 28 1 0 + 5 29 1 0 + 6 30 1 0 + 8 31 1 0 + 9 32 1 0 + 10 33 1 0 + 12 34 1 0 + 13 35 1 0 + 14 36 1 0 + 17 37 1 0 + 18 38 1 0 + 20 39 1 0 + 21 40 1 0 + 21 41 1 0 + 23 42 1 0 + 24 43 1 0 + 25 44 1 0 + 25 45 1 0 + 25 46 1 0 +M END diff --git a/structures_3d/HNCJGWDJPQORCM-AATRIKPKSA-N.xyz b/structures_3d/HNCJGWDJPQORCM-AATRIKPKSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..83e1142c9552859838fdfafa3a926954eec51a22 --- /dev/null +++ b/structures_3d/HNCJGWDJPQORCM-AATRIKPKSA-N.xyz @@ -0,0 +1,48 @@ +46 + +C -0.313916 -1.195781 0.271980 +C -0.597378 -2.091064 1.241028 +C -1.981442 -2.609339 1.512193 +C -3.080896 -1.729909 0.971062 +C -4.388380 -1.874816 1.447249 +C -5.402442 -1.028422 0.996870 +C -5.123485 0.005473 0.092203 +C -6.126054 0.892757 -0.328574 +C -5.828904 1.944941 -1.194615 +C -4.522107 2.132189 -1.639922 +C -3.508653 1.252761 -1.240929 +C -2.120347 1.511370 -1.638181 +C -1.156699 0.624063 -1.348110 +C -1.422735 -0.706353 -0.666819 +C -2.800614 -0.746752 0.003244 +C -3.804611 0.164936 -0.393502 +C 1.067125 -0.813841 0.016579 +C 1.890217 -0.304062 0.948263 +C 3.271402 0.113612 0.728831 +C 4.093649 -0.580286 -0.087343 +C 5.545638 -0.256699 -0.326638 +N 5.960246 0.973616 0.358682 +C 5.123477 1.594146 1.266683 +C 3.854868 1.222061 1.473509 +C 7.374963 1.305421 0.262390 +H 0.194138 -2.501005 1.863886 +H -2.079389 -3.619130 1.097547 +H -2.099805 -2.677801 2.600618 +H -4.624196 -2.643995 2.179404 +H -6.410162 -1.164461 1.382893 +H -7.147429 0.776932 0.027094 +H -6.612924 2.629794 -1.506293 +H -4.299278 2.974027 -2.290196 +H -1.890041 2.435514 -2.158017 +H -0.146915 0.844595 -1.679407 +H -1.460974 -1.443916 -1.484406 +H 1.403813 -0.929675 -1.011106 +H 1.513796 -0.137784 1.956650 +H 3.732453 -1.455942 -0.617996 +H 5.708463 -0.141895 -1.404515 +H 6.156526 -1.097535 0.022544 +H 5.562426 2.424457 1.813172 +H 3.239781 1.745264 2.197238 +H 7.528289 2.388563 0.324727 +H 7.796588 0.968257 -0.691202 +H 7.931912 0.825715 1.074179 diff --git a/structures_3d/HNDVDQJCIGZPNO-UHFFFAOYSA-N.pdb b/structures_3d/HNDVDQJCIGZPNO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e75c0849a1e730be7e742ca490350371a40227f1 --- /dev/null +++ b/structures_3d/HNDVDQJCIGZPNO-UHFFFAOYSA-N.pdb @@ -0,0 +1,30 @@ +HETATM 1 N1 UNL 1 2.747 -1.113 0.011 1.00 0.00 N +HETATM 2 C1 UNL 1 1.503 -0.318 -0.176 1.00 0.00 C +HETATM 3 C2 UNL 1 1.678 1.036 0.514 1.00 0.00 C +HETATM 4 O1 UNL 1 2.133 1.218 1.636 1.00 0.00 O +HETATM 5 O2 UNL 1 1.286 2.080 -0.244 1.00 0.00 O +HETATM 6 C3 UNL 1 0.281 -1.035 0.411 1.00 0.00 C +HETATM 7 C4 UNL 1 -1.004 -0.375 0.047 1.00 0.00 C +HETATM 8 C5 UNL 1 -1.811 -0.584 -1.051 1.00 0.00 C +HETATM 9 N2 UNL 1 -2.856 0.286 -0.899 1.00 0.00 N +HETATM 10 C6 UNL 1 -2.652 0.974 0.262 1.00 0.00 C +HETATM 11 N3 UNL 1 -1.544 0.596 0.855 1.00 0.00 N +HETATM 12 H1 UNL 1 2.991 -1.087 1.005 1.00 0.00 H +HETATM 13 H2 UNL 1 2.570 -2.089 -0.217 1.00 0.00 H +HETATM 14 H3 UNL 1 1.381 -0.155 -1.253 1.00 0.00 H +HETATM 15 H4 UNL 1 1.400 2.847 0.354 1.00 0.00 H +HETATM 16 H5 UNL 1 0.250 -2.072 0.049 1.00 0.00 H +HETATM 17 H6 UNL 1 0.356 -1.090 1.505 1.00 0.00 H +HETATM 18 H7 UNL 1 -1.734 -1.249 -1.900 1.00 0.00 H +HETATM 19 H8 UNL 1 -3.639 0.404 -1.528 1.00 0.00 H +HETATM 20 H9 UNL 1 -3.338 1.729 0.620 1.00 0.00 H +CONECT 1 2 12 13 +CONECT 2 3 6 14 +CONECT 3 4 4 5 +CONECT 5 15 +CONECT 6 7 16 17 +CONECT 7 8 8 11 +CONECT 8 9 18 +CONECT 9 10 19 +CONECT 10 11 11 20 +END diff --git a/structures_3d/HNDVDQJCIGZPNO-UHFFFAOYSA-N.sdf b/structures_3d/HNDVDQJCIGZPNO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2d7d1a26cce9e861fbea71aa121c39862927e1f0 --- /dev/null +++ b/structures_3d/HNDVDQJCIGZPNO-UHFFFAOYSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.7472 -1.1131 0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5031 -0.3181 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6780 1.0360 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1333 1.2177 1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2864 2.0797 -0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2809 -1.0354 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0041 -0.3753 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8113 -0.5839 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8558 0.2857 -0.8995 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6521 0.9735 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5435 0.5964 0.8552 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9914 -1.0871 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5698 -2.0888 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3812 -0.1551 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4003 2.8465 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2500 -2.0716 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3564 -1.0904 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7343 -1.2494 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6385 0.4035 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3385 1.7291 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 7 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 5 15 1 0 + 6 16 1 0 + 6 17 1 0 + 8 18 1 0 + 9 19 1 0 + 10 20 1 0 +M END diff --git a/structures_3d/HNDVDQJCIGZPNO-UHFFFAOYSA-N.xyz b/structures_3d/HNDVDQJCIGZPNO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..49e935c32bfcdaa84faae5da654a8226e67b70d2 --- /dev/null +++ b/structures_3d/HNDVDQJCIGZPNO-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +N 2.747229 -1.113051 0.010837 +C 1.503101 -0.318118 -0.175682 +C 1.678008 1.035989 0.514409 +O 2.133338 1.217682 1.635525 +O 1.286362 2.079686 -0.244272 +C 0.280940 -1.035426 0.411113 +C -1.004117 -0.375281 0.046566 +C -1.811258 -0.583899 -1.051370 +N -2.855765 0.285689 -0.899470 +C -2.652053 0.973541 0.261918 +N -1.543545 0.596371 0.855237 +H 2.991361 -1.087055 1.004770 +H 2.569775 -2.088799 -0.217472 +H 1.381202 -0.155126 -1.252807 +H 1.400324 2.846528 0.353602 +H 0.250011 -2.071608 0.049371 +H 0.356383 -1.090387 1.505047 +H -1.734325 -1.249363 -1.899539 +H -3.638510 0.403505 -1.527880 +H -3.338462 1.729120 0.620096 diff --git a/structures_3d/HNDVDQJCIGZPNO-YFKPBYRVSA-N.pdb b/structures_3d/HNDVDQJCIGZPNO-YFKPBYRVSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..95402b08cf75d5e7c97341727dd8d1e2628d6a99 --- /dev/null +++ b/structures_3d/HNDVDQJCIGZPNO-YFKPBYRVSA-N.pdb @@ -0,0 +1,30 @@ +HETATM 1 C1 UNL 1 -1.577 1.409 0.008 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.152 0.133 0.312 1.00 0.00 C +HETATM 3 N1 UNL 1 -2.237 -0.664 0.040 1.00 0.00 N +HETATM 4 C3 UNL 1 -3.238 0.142 -0.421 1.00 0.00 C +HETATM 5 N2 UNL 1 -2.866 1.399 -0.455 1.00 0.00 N +HETATM 6 C4 UNL 1 0.143 -0.398 0.835 1.00 0.00 C +HETATM 7 C5 UNL 1 1.223 -0.497 -0.259 1.00 0.00 C +HETATM 8 C6 UNL 1 2.211 0.682 -0.232 1.00 0.00 C +HETATM 9 O1 UNL 1 3.405 0.614 -0.497 1.00 0.00 O +HETATM 10 O2 UNL 1 1.656 1.879 0.028 1.00 0.00 O +HETATM 11 N3 UNL 1 1.989 -1.759 -0.080 1.00 0.00 N +HETATM 12 H1 UNL 1 -1.021 2.335 0.095 1.00 0.00 H +HETATM 13 H2 UNL 1 -2.296 -1.666 0.163 1.00 0.00 H +HETATM 14 H3 UNL 1 -4.208 -0.241 -0.711 1.00 0.00 H +HETATM 15 H4 UNL 1 -0.056 -1.391 1.262 1.00 0.00 H +HETATM 16 H5 UNL 1 0.482 0.222 1.674 1.00 0.00 H +HETATM 17 H6 UNL 1 0.785 -0.512 -1.264 1.00 0.00 H +HETATM 18 H7 UNL 1 2.409 2.505 -0.031 1.00 0.00 H +HETATM 19 H8 UNL 1 2.868 -1.670 -0.600 1.00 0.00 H +HETATM 20 H9 UNL 1 1.479 -2.524 -0.518 1.00 0.00 H +CONECT 1 2 2 5 12 +CONECT 2 3 6 +CONECT 3 4 13 +CONECT 4 5 5 14 +CONECT 6 7 15 16 +CONECT 7 8 11 17 +CONECT 8 9 9 10 +CONECT 10 18 +CONECT 11 19 20 +END diff --git a/structures_3d/HNDVDQJCIGZPNO-YFKPBYRVSA-N.sdf b/structures_3d/HNDVDQJCIGZPNO-YFKPBYRVSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f5c7126440615125149673571231f9fdc3af2ec6 --- /dev/null +++ b/structures_3d/HNDVDQJCIGZPNO-YFKPBYRVSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -1.5766 1.4094 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1522 0.1334 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2371 -0.6641 0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2384 0.1416 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8663 1.3993 -0.4552 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 -0.3980 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2235 -0.4967 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2112 0.6821 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4046 0.6145 -0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6562 1.8794 0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9891 -1.7594 -0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0209 2.3349 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2959 -1.6657 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2078 -0.2413 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0560 -1.3911 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4821 0.2223 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7853 -0.5117 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4087 2.5054 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8681 -1.6701 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4791 -2.5242 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 2 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 11 1 0 + 5 1 1 0 + 1 12 1 0 + 3 13 1 0 + 4 14 1 0 + 6 15 1 0 + 6 16 1 0 + 7 17 1 0 + 10 18 1 0 + 11 19 1 0 + 11 20 1 0 +M END diff --git a/structures_3d/HNDVDQJCIGZPNO-YFKPBYRVSA-N.xyz b/structures_3d/HNDVDQJCIGZPNO-YFKPBYRVSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..91739585710ee500db129aa9c07e7df3f935dfb5 --- /dev/null +++ b/structures_3d/HNDVDQJCIGZPNO-YFKPBYRVSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C -1.576575 1.409422 0.008185 +C -1.152221 0.133425 0.312350 +N -2.237078 -0.664115 0.039616 +C -3.238432 0.141551 -0.420974 +N -2.866324 1.399275 -0.455238 +C 0.143373 -0.397979 0.835058 +C 1.223483 -0.496743 -0.258920 +C 2.211185 0.682099 -0.231877 +O 3.404648 0.614499 -0.496942 +O 1.656195 1.879442 0.027942 +N 1.989066 -1.759354 -0.079858 +H -1.020876 2.334851 0.094593 +H -2.295928 -1.665651 0.163100 +H -4.207766 -0.241291 -0.710999 +H -0.055982 -1.391074 1.261787 +H 0.482085 0.222268 1.674369 +H 0.785334 -0.511681 -1.264436 +H 2.408668 2.505414 -0.031400 +H 2.868052 -1.670112 -0.599670 +H 1.479091 -2.524246 -0.517591 diff --git a/structures_3d/HNGIZKAMDMBRKJ-LBPRGKRZSA-N.pdb b/structures_3d/HNGIZKAMDMBRKJ-LBPRGKRZSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb185b2c475b8e31f466e144ee384f8af09166d9 --- /dev/null +++ b/structures_3d/HNGIZKAMDMBRKJ-LBPRGKRZSA-N.pdb @@ -0,0 +1,49 @@ +HETATM 1 C1 UNL 1 4.273 2.233 0.617 1.00 0.00 C +HETATM 2 C2 UNL 1 2.899 1.621 0.634 1.00 0.00 C +HETATM 3 O1 UNL 1 1.987 2.078 1.316 1.00 0.00 O +HETATM 4 N1 UNL 1 2.757 0.520 -0.167 1.00 0.00 N +HETATM 5 C3 UNL 1 1.503 -0.234 -0.236 1.00 0.00 C +HETATM 6 C4 UNL 1 0.493 0.452 -1.169 1.00 0.00 C +HETATM 7 C5 UNL 1 -0.903 -0.085 -1.056 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.581 -0.822 -2.008 1.00 0.00 C +HETATM 9 N2 UNL 1 -2.825 -1.117 -1.519 1.00 0.00 N +HETATM 10 C7 UNL 1 -2.974 -0.597 -0.255 1.00 0.00 C +HETATM 11 C8 UNL 1 -4.064 -0.658 0.622 1.00 0.00 C +HETATM 12 C9 UNL 1 -3.938 -0.013 1.856 1.00 0.00 C +HETATM 13 C10 UNL 1 -2.772 0.668 2.194 1.00 0.00 C +HETATM 14 C11 UNL 1 -1.692 0.720 1.305 1.00 0.00 C +HETATM 15 C12 UNL 1 -1.791 0.072 0.057 1.00 0.00 C +HETATM 16 C13 UNL 1 1.864 -1.640 -0.743 1.00 0.00 C +HETATM 17 O2 UNL 1 2.914 -1.889 -1.336 1.00 0.00 O +HETATM 18 N3 UNL 1 0.956 -2.629 -0.501 1.00 0.00 N +HETATM 19 H1 UNL 1 4.928 1.742 -0.108 1.00 0.00 H +HETATM 20 H2 UNL 1 4.189 3.290 0.347 1.00 0.00 H +HETATM 21 H3 UNL 1 4.718 2.140 1.611 1.00 0.00 H +HETATM 22 H4 UNL 1 3.553 0.123 -0.660 1.00 0.00 H +HETATM 23 H5 UNL 1 1.114 -0.324 0.785 1.00 0.00 H +HETATM 24 H6 UNL 1 0.833 0.365 -2.210 1.00 0.00 H +HETATM 25 H7 UNL 1 0.455 1.528 -0.957 1.00 0.00 H +HETATM 26 H8 UNL 1 -1.285 -1.154 -2.995 1.00 0.00 H +HETATM 27 H9 UNL 1 -3.539 -1.635 -2.013 1.00 0.00 H +HETATM 28 H10 UNL 1 -4.978 -1.180 0.359 1.00 0.00 H +HETATM 29 H11 UNL 1 -4.767 -0.039 2.560 1.00 0.00 H +HETATM 30 H12 UNL 1 -2.696 1.170 3.156 1.00 0.00 H +HETATM 31 H13 UNL 1 -0.790 1.264 1.579 1.00 0.00 H +HETATM 32 H14 UNL 1 0.016 -2.427 -0.179 1.00 0.00 H +HETATM 33 H15 UNL 1 1.143 -3.544 -0.887 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 3 4 +CONECT 4 5 22 +CONECT 5 6 16 23 +CONECT 6 7 24 25 +CONECT 7 8 8 15 +CONECT 8 9 26 +CONECT 9 10 27 +CONECT 10 11 11 15 +CONECT 11 12 28 +CONECT 12 13 13 29 +CONECT 13 14 30 +CONECT 14 15 15 31 +CONECT 16 17 17 18 +CONECT 18 32 33 +END diff --git a/structures_3d/HNGIZKAMDMBRKJ-LBPRGKRZSA-N.sdf b/structures_3d/HNGIZKAMDMBRKJ-LBPRGKRZSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b47c6d2f06aa3dab1562806d1146b327ffe7263d --- /dev/null +++ b/structures_3d/HNGIZKAMDMBRKJ-LBPRGKRZSA-N.sdf @@ -0,0 +1,72 @@ + + RDKit 3D + + 33 34 0 0 0 0 0 0 0 0999 V2000 + 4.2730 2.2335 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8992 1.6209 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9872 2.0783 1.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7566 0.5196 -0.1672 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5029 -0.2335 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 0.4519 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9029 -0.0854 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5807 -0.8221 -2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8249 -1.1171 -1.5191 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9743 -0.5972 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0635 -0.6582 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9382 -0.0134 1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7716 0.6681 2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6923 0.7203 1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7906 0.0716 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8639 -1.6402 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9138 -1.8888 -1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9562 -2.6287 -0.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9278 1.7422 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1891 3.2895 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7178 2.1400 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5525 0.1232 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1139 -0.3237 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8331 0.3650 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4551 1.5284 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2853 -1.1536 -2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5392 -1.6346 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9778 -1.1800 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7670 -0.0386 2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6959 1.1702 3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7904 1.2636 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0164 -2.4271 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1434 -3.5442 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 5 16 1 0 + 16 17 2 0 + 16 18 1 0 + 15 7 1 0 + 15 10 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 4 22 1 0 + 5 23 1 0 + 6 24 1 0 + 6 25 1 0 + 8 26 1 0 + 9 27 1 0 + 11 28 1 0 + 12 29 1 0 + 13 30 1 0 + 14 31 1 0 + 18 32 1 0 + 18 33 1 0 +M END diff --git a/structures_3d/HNGIZKAMDMBRKJ-LBPRGKRZSA-N.xyz b/structures_3d/HNGIZKAMDMBRKJ-LBPRGKRZSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..20823cbb0414f3a215e32995ef92e6960d4088e6 --- /dev/null +++ b/structures_3d/HNGIZKAMDMBRKJ-LBPRGKRZSA-N.xyz @@ -0,0 +1,35 @@ +33 + +C 4.272973 2.233466 0.617009 +C 2.899169 1.620926 0.634241 +O 1.987160 2.078315 1.315871 +N 2.756607 0.519602 -0.167173 +C 1.502920 -0.233523 -0.236456 +C 0.492616 0.451891 -1.169335 +C -0.902907 -0.085366 -1.055567 +C -1.580716 -0.822138 -2.007810 +N -2.824916 -1.117148 -1.519122 +C -2.974251 -0.597196 -0.255070 +C -4.063523 -0.658183 0.622274 +C -3.938154 -0.013362 1.856275 +C -2.771639 0.668102 2.194375 +C -1.692342 0.720254 1.305122 +C -1.790556 0.071629 0.056983 +C 1.863920 -1.640187 -0.743151 +O 2.913831 -1.888831 -1.335679 +N 0.956215 -2.628664 -0.500980 +H 4.927766 1.742234 -0.107967 +H 4.189119 3.289540 0.346537 +H 4.717797 2.140037 1.611235 +H 3.552510 0.123239 -0.660008 +H 1.113937 -0.323656 0.784568 +H 0.833092 0.364954 -2.210042 +H 0.455126 1.528369 -0.957102 +H -1.285329 -1.153603 -2.995100 +H -3.539171 -1.634641 -2.012849 +H -4.977802 -1.179959 0.359308 +H -4.766996 -0.038599 2.560165 +H -2.695892 1.170178 3.155972 +H -0.790395 1.263598 1.579175 +H 0.016442 -2.427093 -0.178871 +H 1.143388 -3.544185 -0.886827 diff --git a/structures_3d/HNVRWFFXWFXICS-UHFFFAOYSA-N.pdb b/structures_3d/HNVRWFFXWFXICS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..701b9e992570d76ae8ab1f4dae7053abd8f18fbb --- /dev/null +++ b/structures_3d/HNVRWFFXWFXICS-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 -2.993 0.452 -0.514 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.476 -0.496 0.375 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.555 -1.228 1.097 1.00 0.00 C +HETATM 4 N1 UNL 1 -1.219 -1.071 0.986 1.00 0.00 N +HETATM 5 C4 UNL 1 -0.733 -0.142 0.115 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.615 0.632 -0.647 1.00 0.00 C +HETATM 7 C6 UNL 1 0.754 -0.019 0.039 1.00 0.00 C +HETATM 8 C7 UNL 1 1.415 0.883 -0.801 1.00 0.00 C +HETATM 9 C8 UNL 1 2.811 0.933 -0.810 1.00 0.00 C +HETATM 10 C9 UNL 1 3.530 0.085 0.018 1.00 0.00 C +HETATM 11 C10 UNL 1 2.819 -0.782 0.823 1.00 0.00 C +HETATM 12 N2 UNL 1 1.471 -0.848 0.848 1.00 0.00 N +HETATM 13 H1 UNL 1 -3.682 1.051 -1.103 1.00 0.00 H +HETATM 14 H2 UNL 1 -4.539 -0.661 0.502 1.00 0.00 H +HETATM 15 H3 UNL 1 -2.870 -1.985 1.809 1.00 0.00 H +HETATM 16 H4 UNL 1 -1.262 1.379 -1.348 1.00 0.00 H +HETATM 17 H5 UNL 1 0.876 1.556 -1.457 1.00 0.00 H +HETATM 18 H6 UNL 1 3.329 1.632 -1.461 1.00 0.00 H +HETATM 19 H7 UNL 1 4.613 0.098 0.036 1.00 0.00 H +HETATM 20 H8 UNL 1 3.325 -1.471 1.494 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 15 +CONECT 4 5 +CONECT 5 6 6 7 +CONECT 6 16 +CONECT 7 8 8 12 +CONECT 8 9 17 +CONECT 9 10 10 18 +CONECT 10 11 19 +CONECT 11 12 12 20 +END diff --git a/structures_3d/HNVRWFFXWFXICS-UHFFFAOYSA-N.sdf b/structures_3d/HNVRWFFXWFXICS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..07246c8ff9ab0d28244278940a70a0d079b44084 --- /dev/null +++ b/structures_3d/HNVRWFFXWFXICS-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -2.9935 0.4520 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4757 -0.4958 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5549 -1.2275 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2189 -1.0709 0.9856 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7330 -0.1421 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6148 0.6320 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7542 -0.0187 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4153 0.8832 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8111 0.9333 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5298 0.0851 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8195 -0.7818 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4715 -0.8477 0.8485 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6824 1.0507 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5391 -0.6609 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8704 -1.9845 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2623 1.3785 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8759 1.5557 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3292 1.6320 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6132 0.0981 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3253 -1.4707 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 6 1 1 0 + 12 7 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 6 16 1 0 + 8 17 1 0 + 9 18 1 0 + 10 19 1 0 + 11 20 1 0 +M END diff --git a/structures_3d/HNVRWFFXWFXICS-UHFFFAOYSA-N.xyz b/structures_3d/HNVRWFFXWFXICS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5a11780b0002300ad35992bcac356fb9d6d2d240 --- /dev/null +++ b/structures_3d/HNVRWFFXWFXICS-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C -2.993467 0.452029 -0.514123 +C -3.475706 -0.495797 0.374887 +C -2.554938 -1.227536 1.097364 +N -1.218853 -1.070881 0.985575 +C -0.733044 -0.142057 0.114749 +C -1.614764 0.631960 -0.646917 +C 0.754212 -0.018718 0.038931 +C 1.415277 0.883182 -0.801448 +C 2.811073 0.933298 -0.810136 +C 3.529778 0.085117 0.017704 +C 2.819493 -0.781813 0.823406 +N 1.471462 -0.847738 0.848462 +H -3.682353 1.050676 -1.103404 +H -4.539137 -0.660860 0.502301 +H -2.870354 -1.984513 1.809331 +H -1.262251 1.378531 -1.347868 +H 0.875912 1.555718 -1.456997 +H 3.329170 1.631987 -1.460985 +H 4.613233 0.098101 0.035642 +H 3.325257 -1.470685 1.493523 diff --git a/structures_3d/HORNXRXVQWOLPJ-UHFFFAOYSA-N.pdb b/structures_3d/HORNXRXVQWOLPJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..140a10a005be40f4048df576c3d01de460c44cba --- /dev/null +++ b/structures_3d/HORNXRXVQWOLPJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,22 @@ +HETATM 1 CL1 UNL 1 2.533 -1.677 0.823 1.00 0.00 CL +HETATM 2 C1 UNL 1 1.228 -0.648 0.373 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.043 -1.190 0.180 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.087 -0.346 -0.184 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.877 1.019 -0.355 1.00 0.00 C +HETATM 6 C5 UNL 1 0.396 1.555 -0.161 1.00 0.00 C +HETATM 7 C6 UNL 1 1.453 0.719 0.205 1.00 0.00 C +HETATM 8 O1 UNL 1 -2.349 -0.821 -0.385 1.00 0.00 O +HETATM 9 H1 UNL 1 -0.203 -2.254 0.314 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.705 1.664 -0.639 1.00 0.00 H +HETATM 11 H3 UNL 1 0.564 2.621 -0.293 1.00 0.00 H +HETATM 12 H4 UNL 1 2.444 1.137 0.356 1.00 0.00 H +HETATM 13 H5 UNL 1 -2.353 -1.781 -0.233 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 7 +CONECT 3 4 9 +CONECT 4 5 5 8 +CONECT 5 6 10 +CONECT 6 7 7 11 +CONECT 7 12 +CONECT 8 13 +END diff --git a/structures_3d/HORNXRXVQWOLPJ-UHFFFAOYSA-N.sdf b/structures_3d/HORNXRXVQWOLPJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ce0dd3a9d66446a6dc83f7b48035e062bdc8860c --- /dev/null +++ b/structures_3d/HORNXRXVQWOLPJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 2.5327 -1.6765 0.8232 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2277 -0.6478 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0429 -1.1898 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0871 -0.3456 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8772 1.0195 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3962 1.5548 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4528 0.7192 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3494 -0.8211 -0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2028 -2.2542 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7045 1.6643 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5636 2.6205 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4443 1.1375 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3533 -1.7807 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 4 8 1 0 + 2 7 1 0 + 3 9 1 0 + 5 10 1 0 + 6 11 1 0 + 7 12 1 0 + 8 13 1 0 +M END diff --git a/structures_3d/HORNXRXVQWOLPJ-UHFFFAOYSA-N.xyz b/structures_3d/HORNXRXVQWOLPJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0a62a084dac4f33a2aca2465d711105ed35306bb --- /dev/null +++ b/structures_3d/HORNXRXVQWOLPJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +Cl 2.532658 -1.676509 0.823234 +C 1.227657 -0.647760 0.372792 +C -0.042879 -1.189820 0.180034 +C -1.087146 -0.345612 -0.183757 +C -0.877190 1.019462 -0.354998 +C 0.396243 1.554816 -0.160535 +C 1.452757 0.719157 0.204584 +O -2.349406 -0.821129 -0.385293 +H -0.202799 -2.254196 0.314386 +H -1.704522 1.664331 -0.639401 +H 0.563649 2.620536 -0.293456 +H 2.444296 1.137454 0.355768 +H -2.353317 -1.780730 -0.233358 diff --git a/structures_3d/HOTNHEUETJELDL-BPNCWPANSA-N.pdb b/structures_3d/HOTNHEUETJELDL-BPNCWPANSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6c7cc2e3d4edde627af4cf1131e5a915cb1f3aec --- /dev/null +++ b/structures_3d/HOTNHEUETJELDL-BPNCWPANSA-N.pdb @@ -0,0 +1,75 @@ +HETATM 1 N1 UNL 1 2.335 0.327 0.876 1.00 0.00 N +HETATM 2 C1 UNL 1 2.352 1.067 -0.399 1.00 0.00 C +HETATM 3 C2 UNL 1 3.527 0.648 -1.297 1.00 0.00 C +HETATM 4 C3 UNL 1 3.413 -0.704 -2.012 1.00 0.00 C +HETATM 5 S1 UNL 1 3.278 -2.177 -0.944 1.00 0.00 S +HETATM 6 C4 UNL 1 4.922 -2.149 -0.185 1.00 0.00 C +HETATM 7 C5 UNL 1 1.018 0.977 -1.171 1.00 0.00 C +HETATM 8 O1 UNL 1 0.784 1.682 -2.150 1.00 0.00 O +HETATM 9 N2 UNL 1 0.109 0.063 -0.704 1.00 0.00 N +HETATM 10 C6 UNL 1 -1.211 -0.149 -1.311 1.00 0.00 C +HETATM 11 C7 UNL 1 -1.666 -1.620 -1.197 1.00 0.00 C +HETATM 12 C8 UNL 1 -1.555 -2.215 0.193 1.00 0.00 C +HETATM 13 C9 UNL 1 -2.552 -1.996 1.154 1.00 0.00 C +HETATM 14 C10 UNL 1 -2.424 -2.517 2.444 1.00 0.00 C +HETATM 15 C11 UNL 1 -1.298 -3.263 2.773 1.00 0.00 C +HETATM 16 C12 UNL 1 -0.304 -3.501 1.833 1.00 0.00 C +HETATM 17 C13 UNL 1 -0.434 -2.983 0.544 1.00 0.00 C +HETATM 18 O2 UNL 1 -1.132 -3.787 4.020 1.00 0.00 O +HETATM 19 C14 UNL 1 -2.281 0.837 -0.777 1.00 0.00 C +HETATM 20 O3 UNL 1 -3.470 0.546 -0.668 1.00 0.00 O +HETATM 21 N3 UNL 1 -1.831 2.123 -0.570 1.00 0.00 N +HETATM 22 C15 UNL 1 -2.740 3.218 -0.230 1.00 0.00 C +HETATM 23 C16 UNL 1 -3.137 3.160 1.240 1.00 0.00 C +HETATM 24 C17 UNL 1 -2.098 4.575 -0.531 1.00 0.00 C +HETATM 25 O4 UNL 1 -2.598 5.673 -0.342 1.00 0.00 O +HETATM 26 O5 UNL 1 -0.856 4.480 -1.059 1.00 0.00 O +HETATM 27 H1 UNL 1 2.273 -0.678 0.694 1.00 0.00 H +HETATM 28 H2 UNL 1 1.550 0.613 1.455 1.00 0.00 H +HETATM 29 H3 UNL 1 2.479 2.125 -0.136 1.00 0.00 H +HETATM 30 H4 UNL 1 3.634 1.411 -2.080 1.00 0.00 H +HETATM 31 H5 UNL 1 4.462 0.692 -0.724 1.00 0.00 H +HETATM 32 H6 UNL 1 4.283 -0.842 -2.664 1.00 0.00 H +HETATM 33 H7 UNL 1 2.539 -0.703 -2.670 1.00 0.00 H +HETATM 34 H8 UNL 1 5.699 -2.137 -0.954 1.00 0.00 H +HETATM 35 H9 UNL 1 5.049 -3.051 0.420 1.00 0.00 H +HETATM 36 H10 UNL 1 5.034 -1.281 0.469 1.00 0.00 H +HETATM 37 H11 UNL 1 0.272 -0.348 0.207 1.00 0.00 H +HETATM 38 H12 UNL 1 -1.126 0.084 -2.381 1.00 0.00 H +HETATM 39 H13 UNL 1 -1.051 -2.225 -1.877 1.00 0.00 H +HETATM 40 H14 UNL 1 -2.696 -1.739 -1.555 1.00 0.00 H +HETATM 41 H15 UNL 1 -3.442 -1.421 0.906 1.00 0.00 H +HETATM 42 H16 UNL 1 -3.210 -2.332 3.169 1.00 0.00 H +HETATM 43 H17 UNL 1 0.567 -4.093 2.099 1.00 0.00 H +HETATM 44 H18 UNL 1 0.348 -3.186 -0.186 1.00 0.00 H +HETATM 45 H19 UNL 1 -1.920 -3.581 4.548 1.00 0.00 H +HETATM 46 H20 UNL 1 -0.970 2.395 -1.046 1.00 0.00 H +HETATM 47 H21 UNL 1 -3.624 3.129 -0.872 1.00 0.00 H +HETATM 48 H22 UNL 1 -3.633 2.215 1.485 1.00 0.00 H +HETATM 49 H23 UNL 1 -3.822 3.976 1.494 1.00 0.00 H +HETATM 50 H24 UNL 1 -2.258 3.252 1.889 1.00 0.00 H +HETATM 51 H25 UNL 1 -0.590 5.410 -1.219 1.00 0.00 H +CONECT 1 2 27 28 +CONECT 2 3 7 29 +CONECT 3 4 30 31 +CONECT 4 5 32 33 +CONECT 5 6 +CONECT 6 34 35 36 +CONECT 7 8 8 9 +CONECT 9 10 37 +CONECT 10 11 19 38 +CONECT 11 12 39 40 +CONECT 12 13 17 17 +CONECT 13 14 14 41 +CONECT 14 15 42 +CONECT 15 16 16 18 +CONECT 16 17 43 +CONECT 17 44 +CONECT 18 45 +CONECT 19 20 20 21 +CONECT 21 22 46 +CONECT 22 23 24 47 +CONECT 23 48 49 50 +CONECT 24 25 25 26 +CONECT 26 51 +END diff --git a/structures_3d/HOTNHEUETJELDL-BPNCWPANSA-N.sdf b/structures_3d/HOTNHEUETJELDL-BPNCWPANSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7d3fe38aff32f981b2bec95c5e1aa6d1b792971a --- /dev/null +++ b/structures_3d/HOTNHEUETJELDL-BPNCWPANSA-N.sdf @@ -0,0 +1,107 @@ + + RDKit 3D + + 51 51 0 0 0 0 0 0 0 0999 V2000 + 2.3354 0.3266 0.8757 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3518 1.0673 -0.3988 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5267 0.6476 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4132 -0.7040 -2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2778 -2.1772 -0.9440 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9224 -2.1493 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0185 0.9771 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7841 1.6822 -2.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1095 0.0626 -0.7036 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2106 -0.1493 -1.3105 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6657 -1.6198 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5552 -2.2152 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5517 -1.9959 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4239 -2.5173 2.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2976 -3.2631 2.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3037 -3.5008 1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4339 -2.9829 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1316 -3.7868 4.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2810 0.8372 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4705 0.5456 -0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8308 2.1234 -0.5695 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7399 3.2177 -0.2298 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1371 3.1604 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0977 4.5752 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5982 5.6726 -0.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8561 4.4803 -1.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2726 -0.6778 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5498 0.6133 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4787 2.1248 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6340 1.4107 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4617 0.6921 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2828 -0.8418 -2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5386 -0.7034 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6988 -2.1369 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0494 -3.0512 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0339 -1.2815 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2724 -0.3478 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1261 0.0843 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0506 -2.2252 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6959 -1.7391 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4423 -1.4210 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2100 -2.3319 3.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5673 -4.0931 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3475 -3.1857 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9201 -3.5806 4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9698 2.3952 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6240 3.1286 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6328 2.2154 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8222 3.9762 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2581 3.2516 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5900 5.4105 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 15 18 1 0 + 10 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 24 26 1 0 + 17 12 2 0 + 1 27 1 0 + 1 28 1 0 + 2 29 1 1 + 3 30 1 0 + 3 31 1 0 + 4 32 1 0 + 4 33 1 0 + 6 34 1 0 + 6 35 1 0 + 6 36 1 0 + 9 37 1 0 + 10 38 1 6 + 11 39 1 0 + 11 40 1 0 + 13 41 1 0 + 14 42 1 0 + 16 43 1 0 + 17 44 1 0 + 18 45 1 0 + 21 46 1 0 + 22 47 1 6 + 23 48 1 0 + 23 49 1 0 + 23 50 1 0 + 26 51 1 0 +M END diff --git a/structures_3d/HOTNHEUETJELDL-BPNCWPANSA-N.xyz b/structures_3d/HOTNHEUETJELDL-BPNCWPANSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..822c47887e6b4fac911f47c4c0841b16a2f4c207 --- /dev/null +++ b/structures_3d/HOTNHEUETJELDL-BPNCWPANSA-N.xyz @@ -0,0 +1,53 @@ +51 + +N 2.335445 0.326581 0.875749 +C 2.351811 1.067341 -0.398790 +C 3.526657 0.647643 -1.296633 +C 3.413172 -0.704011 -2.011510 +S 3.277764 -2.177169 -0.944032 +C 4.922428 -2.149258 -0.185229 +C 1.018483 0.977065 -1.170660 +O 0.784057 1.682156 -2.150297 +N 0.109498 0.062554 -0.703578 +C -1.210594 -0.149287 -1.310531 +C -1.665674 -1.619765 -1.196622 +C -1.555170 -2.215196 0.192944 +C -2.551702 -1.995884 1.153910 +C -2.423860 -2.517317 2.443684 +C -1.297597 -3.263146 2.772612 +C -0.303713 -3.500806 1.832545 +C -0.433903 -2.982927 0.543650 +O -1.131568 -3.786802 4.020155 +C -2.281040 0.837173 -0.777323 +O -3.470477 0.545597 -0.668357 +N -1.830757 2.123435 -0.569525 +C -2.739903 3.217675 -0.229806 +C -3.137114 3.160384 1.240085 +C -2.097675 4.575205 -0.530865 +O -2.598194 5.672641 -0.341525 +O -0.856128 4.480313 -1.058942 +H 2.272596 -0.677780 0.693889 +H 1.549849 0.613302 1.454946 +H 2.478679 2.124824 -0.136110 +H 3.633963 1.410675 -2.080192 +H 4.461737 0.692093 -0.724302 +H 4.282844 -0.841782 -2.663789 +H 2.538574 -0.703409 -2.670490 +H 5.698799 -2.136890 -0.954455 +H 5.049449 -3.051165 0.419652 +H 5.033909 -1.281486 0.468778 +H 0.272384 -0.347833 0.206709 +H -1.126067 0.084335 -2.380564 +H -1.050591 -2.225203 -1.876521 +H -2.695931 -1.739063 -1.555198 +H -3.442303 -1.420965 0.905606 +H -3.209963 -2.331915 3.168847 +H 0.567322 -4.093124 2.098656 +H 0.347538 -3.185687 -0.185990 +H -1.920072 -3.580621 4.548451 +H -0.969814 2.395193 -1.045890 +H -3.623963 3.128602 -0.871513 +H -3.632788 2.215422 1.484617 +H -3.822210 3.976233 1.494179 +H -2.258137 3.251579 1.888575 +H -0.590049 5.410470 -1.218997 diff --git a/structures_3d/HOZSKYZXBJWURK-UHFFFAOYSA-N.pdb b/structures_3d/HOZSKYZXBJWURK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e56571058e66267368b2d8dc97796259ce1ed845 --- /dev/null +++ b/structures_3d/HOZSKYZXBJWURK-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 -3.491 -1.379 0.673 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.795 -0.028 0.717 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.530 -0.022 -0.143 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.831 1.339 -0.090 1.00 0.00 C +HETATM 5 C5 UNL 1 0.379 1.427 -1.015 1.00 0.00 C +HETATM 6 N1 UNL 1 1.467 0.530 -0.552 1.00 0.00 N1+ +HETATM 7 C6 UNL 1 1.692 -0.643 -1.190 1.00 0.00 C +HETATM 8 C7 UNL 1 2.716 -1.488 -0.780 1.00 0.00 C +HETATM 9 C8 UNL 1 3.518 -1.116 0.291 1.00 0.00 C +HETATM 10 C9 UNL 1 3.283 0.093 0.931 1.00 0.00 C +HETATM 11 C10 UNL 1 2.248 0.908 0.488 1.00 0.00 C +HETATM 12 H1 UNL 1 -4.392 -1.362 1.294 1.00 0.00 H +HETATM 13 H2 UNL 1 -2.835 -2.171 1.049 1.00 0.00 H +HETATM 14 H3 UNL 1 -3.787 -1.635 -0.349 1.00 0.00 H +HETATM 15 H4 UNL 1 -3.488 0.745 0.366 1.00 0.00 H +HETATM 16 H5 UNL 1 -2.540 0.211 1.756 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.851 -0.805 0.213 1.00 0.00 H +HETATM 18 H7 UNL 1 -1.791 -0.262 -1.180 1.00 0.00 H +HETATM 19 H8 UNL 1 -1.544 2.118 -0.388 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.536 1.558 0.943 1.00 0.00 H +HETATM 21 H10 UNL 1 0.121 1.163 -2.046 1.00 0.00 H +HETATM 22 H11 UNL 1 0.790 2.443 -1.026 1.00 0.00 H +HETATM 23 H12 UNL 1 1.043 -0.899 -2.023 1.00 0.00 H +HETATM 24 H13 UNL 1 2.890 -2.432 -1.293 1.00 0.00 H +HETATM 25 H14 UNL 1 4.326 -1.767 0.625 1.00 0.00 H +HETATM 26 H15 UNL 1 3.905 0.400 1.769 1.00 0.00 H +HETATM 27 H16 UNL 1 2.033 1.864 0.959 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 15 16 +CONECT 3 4 17 18 +CONECT 4 5 19 20 +CONECT 5 6 21 22 +CONECT 6 7 7 11 +CONECT 7 8 23 +CONECT 8 9 9 24 +CONECT 9 10 25 +CONECT 10 11 11 26 +CONECT 11 27 +END diff --git a/structures_3d/HOZSKYZXBJWURK-UHFFFAOYSA-N.sdf b/structures_3d/HOZSKYZXBJWURK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..200b25de479d3c007a0b7d487b06cbe05014ad5e --- /dev/null +++ b/structures_3d/HOZSKYZXBJWURK-UHFFFAOYSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 27 27 0 0 0 0 0 0 0 0999 V2000 + -3.4906 -1.3794 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7947 -0.0284 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5302 -0.0216 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8313 1.3390 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3794 1.4267 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4667 0.5301 -0.5519 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6917 -0.6430 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7164 -1.4878 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5182 -1.1164 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2830 0.0933 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2479 0.9083 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3919 -1.3619 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8346 -2.1711 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7871 -1.6347 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4883 0.7446 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5397 0.2112 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8512 -0.8048 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7908 -0.2623 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5442 2.1178 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5357 1.5576 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1212 1.1630 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7895 2.4433 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0429 -0.8994 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8897 -2.4316 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3256 -1.7671 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9049 0.4001 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0331 1.8638 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 6 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 7 23 1 0 + 8 24 1 0 + 9 25 1 0 + 10 26 1 0 + 11 27 1 0 +M CHG 1 6 1 +M END diff --git a/structures_3d/HOZSKYZXBJWURK-UHFFFAOYSA-N.xyz b/structures_3d/HOZSKYZXBJWURK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..272d3f4de50ad7c21de0a17b39cbab6d5a857c0d --- /dev/null +++ b/structures_3d/HOZSKYZXBJWURK-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C -3.490645 -1.379394 0.673198 +C -2.794678 -0.028352 0.717277 +C -1.530174 -0.021593 -0.142545 +C -0.831273 1.339029 -0.090145 +C 0.379425 1.426734 -1.015155 +N 1.466694 0.530112 -0.551896 +C 1.691710 -0.643016 -1.190208 +C 2.716374 -1.487827 -0.779790 +C 3.518215 -1.116434 0.291170 +C 3.283022 0.093338 0.930562 +C 2.247861 0.908290 0.488180 +H -4.391872 -1.361937 1.293988 +H -2.834609 -2.171110 1.048900 +H -3.787128 -1.634742 -0.349164 +H -3.488295 0.744627 0.366477 +H -2.539724 0.211237 1.756179 +H -0.851198 -0.804754 0.213159 +H -1.790829 -0.262334 -1.180251 +H -1.544155 2.117808 -0.387560 +H -0.535658 1.557637 0.942707 +H 0.121221 1.162970 -2.046451 +H 0.789514 2.443330 -1.025752 +H 1.042927 -0.899390 -2.022959 +H 2.889681 -2.431636 -1.292683 +H 4.325625 -1.767113 0.625199 +H 3.904860 0.400139 1.769020 +H 2.033109 1.863758 0.958541 diff --git a/structures_3d/HPJFXFRNEJHDFR-UHFFFAOYSA-P.pdb b/structures_3d/HPJFXFRNEJHDFR-UHFFFAOYSA-P.pdb new file mode 100644 index 0000000000000000000000000000000000000000..292d853bee850b1782ccbb8deb70b0c0c08c00be --- /dev/null +++ b/structures_3d/HPJFXFRNEJHDFR-UHFFFAOYSA-P.pdb @@ -0,0 +1,84 @@ +HETATM 1 O1 UNL 1 -3.383 -2.588 -1.392 1.00 0.00 O +HETATM 2 C1 UNL 1 -2.878 -1.873 -0.535 1.00 0.00 C +HETATM 3 N1 UNL 1 -3.634 -1.174 0.404 1.00 0.00 N +HETATM 4 C2 UNL 1 -5.067 -1.483 0.469 1.00 0.00 C +HETATM 5 C3 UNL 1 -5.928 -0.632 -0.484 1.00 0.00 C +HETATM 6 N2 UNL 1 -6.199 0.756 0.085 1.00 0.00 N1+ +HETATM 7 C4 UNL 1 -6.374 1.789 -0.989 1.00 0.00 C +HETATM 8 C5 UNL 1 -7.342 0.784 1.062 1.00 0.00 C +HETATM 9 C6 UNL 1 -1.410 -1.674 -0.494 1.00 0.00 C +HETATM 10 C7 UNL 1 -0.873 -0.683 0.337 1.00 0.00 C +HETATM 11 C8 UNL 1 -1.699 0.152 1.102 1.00 0.00 C +HETATM 12 C9 UNL 1 -3.168 -0.037 1.050 1.00 0.00 C +HETATM 13 O2 UNL 1 -3.931 0.819 1.495 1.00 0.00 O +HETATM 14 C10 UNL 1 -1.153 1.160 1.904 1.00 0.00 C +HETATM 15 C11 UNL 1 0.231 1.331 1.957 1.00 0.00 C +HETATM 16 C12 UNL 1 1.069 0.496 1.208 1.00 0.00 C +HETATM 17 C13 UNL 1 2.539 0.675 1.276 1.00 0.00 C +HETATM 18 O3 UNL 1 3.025 1.650 1.841 1.00 0.00 O +HETATM 19 C14 UNL 1 0.534 -0.508 0.390 1.00 0.00 C +HETATM 20 C15 UNL 1 1.358 -1.332 -0.391 1.00 0.00 C +HETATM 21 C16 UNL 1 2.829 -1.163 -0.327 1.00 0.00 C +HETATM 22 N3 UNL 1 3.319 -0.281 0.632 1.00 0.00 N +HETATM 23 C17 UNL 1 4.771 -0.166 0.757 1.00 0.00 C +HETATM 24 C18 UNL 1 5.368 0.807 -0.274 1.00 0.00 C +HETATM 25 N4 UNL 1 6.882 0.913 -0.219 1.00 0.00 N1+ +HETATM 26 C19 UNL 1 7.408 1.493 1.065 1.00 0.00 C +HETATM 27 C20 UNL 1 7.595 -0.352 -0.615 1.00 0.00 C +HETATM 28 O4 UNL 1 3.562 -1.747 -1.118 1.00 0.00 O +HETATM 29 C21 UNL 1 0.806 -2.308 -1.228 1.00 0.00 C +HETATM 30 C22 UNL 1 -0.577 -2.479 -1.280 1.00 0.00 C +HETATM 31 H1 UNL 1 -5.396 -1.362 1.507 1.00 0.00 H +HETATM 32 H2 UNL 1 -5.207 -2.540 0.214 1.00 0.00 H +HETATM 33 H3 UNL 1 -6.904 -1.098 -0.659 1.00 0.00 H +HETATM 34 H4 UNL 1 -5.421 -0.503 -1.447 1.00 0.00 H +HETATM 35 H5 UNL 1 -5.360 1.038 0.633 1.00 0.00 H +HETATM 36 H6 UNL 1 -7.243 1.518 -1.595 1.00 0.00 H +HETATM 37 H7 UNL 1 -6.518 2.761 -0.509 1.00 0.00 H +HETATM 38 H8 UNL 1 -5.463 1.808 -1.593 1.00 0.00 H +HETATM 39 H9 UNL 1 -7.136 0.065 1.858 1.00 0.00 H +HETATM 40 H10 UNL 1 -8.262 0.525 0.531 1.00 0.00 H +HETATM 41 H11 UNL 1 -7.405 1.792 1.482 1.00 0.00 H +HETATM 42 H12 UNL 1 -1.795 1.810 2.498 1.00 0.00 H +HETATM 43 H13 UNL 1 0.652 2.113 2.591 1.00 0.00 H +HETATM 44 H14 UNL 1 5.007 0.168 1.774 1.00 0.00 H +HETATM 45 H15 UNL 1 5.206 -1.164 0.638 1.00 0.00 H +HETATM 46 H16 UNL 1 5.116 0.508 -1.297 1.00 0.00 H +HETATM 47 H17 UNL 1 4.981 1.822 -0.129 1.00 0.00 H +HETATM 48 H18 UNL 1 7.126 1.599 -0.947 1.00 0.00 H +HETATM 49 H19 UNL 1 6.865 2.419 1.268 1.00 0.00 H +HETATM 50 H20 UNL 1 7.265 0.765 1.867 1.00 0.00 H +HETATM 51 H21 UNL 1 8.471 1.706 0.924 1.00 0.00 H +HETATM 52 H22 UNL 1 8.654 -0.113 -0.739 1.00 0.00 H +HETATM 53 H23 UNL 1 7.177 -0.696 -1.565 1.00 0.00 H +HETATM 54 H24 UNL 1 7.458 -1.097 0.171 1.00 0.00 H +HETATM 55 H25 UNL 1 1.448 -2.945 -1.837 1.00 0.00 H +HETATM 56 H26 UNL 1 -0.999 -3.248 -1.928 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 9 +CONECT 3 4 12 +CONECT 4 5 31 32 +CONECT 5 6 33 34 +CONECT 6 7 8 35 +CONECT 7 36 37 38 +CONECT 8 39 40 41 +CONECT 9 10 30 30 +CONECT 10 11 11 19 +CONECT 11 12 14 +CONECT 12 13 13 +CONECT 14 15 15 42 +CONECT 15 16 43 +CONECT 16 17 19 19 +CONECT 17 18 18 22 +CONECT 19 20 +CONECT 20 21 29 29 +CONECT 21 22 28 28 +CONECT 22 23 +CONECT 23 24 44 45 +CONECT 24 25 46 47 +CONECT 25 26 27 48 +CONECT 26 49 50 51 +CONECT 27 52 53 54 +CONECT 29 30 55 +CONECT 30 56 +END diff --git a/structures_3d/HPJFXFRNEJHDFR-UHFFFAOYSA-P.sdf b/structures_3d/HPJFXFRNEJHDFR-UHFFFAOYSA-P.sdf new file mode 100644 index 0000000000000000000000000000000000000000..83819e8efd72ad0b07606f55f51a8fe1a04a09ab --- /dev/null +++ b/structures_3d/HPJFXFRNEJHDFR-UHFFFAOYSA-P.sdf @@ -0,0 +1,121 @@ + + RDKit 3D + + 56 59 0 0 0 0 0 0 0 0999 V2000 + -3.3830 -2.5884 -1.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8776 -1.8730 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6336 -1.1744 0.4036 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0673 -1.4830 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9283 -0.6318 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1993 0.7559 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3743 1.7895 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3423 0.7839 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4099 -1.6736 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8725 -0.6827 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6991 0.1521 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1683 -0.0374 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9314 0.8190 1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1528 1.1601 1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2313 1.3313 1.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0695 0.4964 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5394 0.6750 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0249 1.6496 1.8414 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5344 -0.5081 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3578 -1.3316 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8287 -1.1628 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3185 -0.2807 0.6319 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7708 -0.1658 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3677 0.8073 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8816 0.9128 -0.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4083 1.4929 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5947 -0.3517 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5621 -1.7467 -1.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8064 -2.3083 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5771 -2.4789 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3959 -1.3620 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2066 -2.5403 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9041 -1.0975 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4209 -0.5026 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3599 1.0383 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2425 1.5179 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5180 2.7610 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4632 1.8084 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1361 0.0654 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2618 0.5249 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4045 1.7916 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7950 1.8100 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6518 2.1130 2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0071 0.1675 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2063 -1.1638 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1164 0.5079 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9810 1.8224 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1259 1.5990 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8652 2.4192 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2650 0.7653 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4713 1.7063 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6545 -0.1127 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1769 -0.6959 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4582 -1.0972 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4483 -2.9453 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9990 -3.2476 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 2 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 10 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 25 27 1 0 + 21 28 2 0 + 20 29 2 0 + 29 30 1 0 + 30 9 2 0 + 19 16 2 0 + 12 3 1 0 + 22 17 1 0 + 4 31 1 0 + 4 32 1 0 + 5 33 1 0 + 5 34 1 0 + 6 35 1 0 + 7 36 1 0 + 7 37 1 0 + 7 38 1 0 + 8 39 1 0 + 8 40 1 0 + 8 41 1 0 + 14 42 1 0 + 15 43 1 0 + 23 44 1 0 + 23 45 1 0 + 24 46 1 0 + 24 47 1 0 + 25 48 1 0 + 26 49 1 0 + 26 50 1 0 + 26 51 1 0 + 27 52 1 0 + 27 53 1 0 + 27 54 1 0 + 29 55 1 0 + 30 56 1 0 +M CHG 2 6 1 25 1 +M END diff --git a/structures_3d/HPJFXFRNEJHDFR-UHFFFAOYSA-P.xyz b/structures_3d/HPJFXFRNEJHDFR-UHFFFAOYSA-P.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ed01ebb30aa58d5716d9c31431fa8c8fcb70727a --- /dev/null +++ b/structures_3d/HPJFXFRNEJHDFR-UHFFFAOYSA-P.xyz @@ -0,0 +1,58 @@ +56 + +O -3.382978 -2.588426 -1.392293 +C -2.877600 -1.873006 -0.534867 +N -3.633617 -1.174444 0.403600 +C -5.067285 -1.483025 0.468744 +C -5.928264 -0.631826 -0.484482 +N -6.199255 0.755861 0.084668 +C -6.374283 1.789468 -0.988832 +C -7.342299 0.783911 1.062237 +C -1.409917 -1.673592 -0.494442 +C -0.872541 -0.682713 0.337434 +C -1.699068 0.152086 1.101947 +C -3.168279 -0.037450 1.050473 +O -3.931364 0.818983 1.494715 +C -1.152765 1.160101 1.904172 +C 0.231324 1.331333 1.957435 +C 1.069452 0.496366 1.208028 +C 2.539440 0.674964 1.276295 +O 3.024913 1.649577 1.841391 +C 0.534398 -0.508064 0.390112 +C 1.357837 -1.331619 -0.390586 +C 2.828716 -1.162836 -0.326694 +N 3.318501 -0.280695 0.631898 +C 4.770829 -0.165761 0.757298 +C 5.367722 0.807322 -0.273571 +N 6.881600 0.912842 -0.218950 +C 7.408322 1.492894 1.064671 +C 7.594735 -0.351672 -0.615325 +O 3.562098 -1.746674 -1.118188 +C 0.806415 -2.308282 -1.227892 +C -0.577073 -2.478893 -1.280059 +H -5.395906 -1.361964 1.506862 +H -5.206626 -2.540263 0.213725 +H -6.904057 -1.097533 -0.658565 +H -5.420922 -0.502555 -1.446686 +H -5.359929 1.038340 0.633354 +H -7.242519 1.517913 -1.595041 +H -6.518012 2.761013 -0.508642 +H -5.463185 1.808371 -1.592729 +H -7.136072 0.065442 1.858359 +H -8.261754 0.524904 0.530528 +H -7.404549 1.791586 1.481765 +H -1.794978 1.809989 2.497933 +H 0.651767 2.113010 2.590684 +H 5.007104 0.167541 1.774013 +H 5.206306 -1.163835 0.637664 +H 5.116435 0.507887 -1.297261 +H 4.981023 1.822424 -0.128525 +H 7.125892 1.599012 -0.946943 +H 6.865174 2.419170 1.268290 +H 7.264954 0.765336 1.866978 +H 8.471308 1.706268 0.924026 +H 8.654456 -0.112701 -0.738542 +H 7.176899 -0.695909 -1.564718 +H 7.458186 -1.097244 0.171322 +H 1.448276 -2.945347 -1.836695 +H -0.998986 -3.247583 -1.928191 diff --git a/structures_3d/HPXRVTGHNJAIIH-UHFFFAOYSA-N.pdb b/structures_3d/HPXRVTGHNJAIIH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0b741668a982b7cc95bbc7b11092083c2e874995 --- /dev/null +++ b/structures_3d/HPXRVTGHNJAIIH-UHFFFAOYSA-N.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 -1.475 -0.744 0.153 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.400 0.654 -0.454 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.175 1.416 0.041 1.00 0.00 C +HETATM 4 C4 UNL 1 1.113 0.630 -0.200 1.00 0.00 C +HETATM 5 C5 UNL 1 1.036 -0.768 0.412 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.188 -1.532 -0.082 1.00 0.00 C +HETATM 7 O1 UNL 1 2.198 1.347 0.379 1.00 0.00 O +HETATM 8 H1 UNL 1 -2.324 -1.288 -0.276 1.00 0.00 H +HETATM 9 H2 UNL 1 -1.659 -0.663 1.232 1.00 0.00 H +HETATM 10 H3 UNL 1 -2.308 1.214 -0.204 1.00 0.00 H +HETATM 11 H4 UNL 1 -1.363 0.575 -1.548 1.00 0.00 H +HETATM 12 H5 UNL 1 -0.280 1.635 1.111 1.00 0.00 H +HETATM 13 H6 UNL 1 -0.112 2.391 -0.456 1.00 0.00 H +HETATM 14 H7 UNL 1 1.298 0.556 -1.278 1.00 0.00 H +HETATM 15 H8 UNL 1 1.948 -1.328 0.175 1.00 0.00 H +HETATM 16 H9 UNL 1 1.012 -0.691 1.507 1.00 0.00 H +HETATM 17 H10 UNL 1 -0.250 -2.500 0.428 1.00 0.00 H +HETATM 18 H11 UNL 1 -0.080 -1.741 -1.153 1.00 0.00 H +HETATM 19 H12 UNL 1 3.008 0.836 0.213 1.00 0.00 H +CONECT 1 2 6 8 9 +CONECT 2 3 10 11 +CONECT 3 4 12 13 +CONECT 4 5 7 14 +CONECT 5 6 15 16 +CONECT 6 17 18 +CONECT 7 19 +END diff --git a/structures_3d/HPXRVTGHNJAIIH-UHFFFAOYSA-N.sdf b/structures_3d/HPXRVTGHNJAIIH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bbb802dbc1a368e2cd63683e068a81405a4deb51 --- /dev/null +++ b/structures_3d/HPXRVTGHNJAIIH-UHFFFAOYSA-N.sdf @@ -0,0 +1,43 @@ + + RDKit 3D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -1.4747 -0.7443 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3999 0.6543 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1746 1.4158 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1127 0.6302 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0359 -0.7679 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1882 -1.5319 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1978 1.3471 0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3237 -1.2880 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6595 -0.6631 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3083 1.2140 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3631 0.5754 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2796 1.6354 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1119 2.3913 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2984 0.5557 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9484 -1.3281 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0116 -0.6911 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2499 -2.4999 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0795 -1.7409 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0081 0.8357 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 4 7 1 0 + 6 1 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 3 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 6 17 1 0 + 6 18 1 0 + 7 19 1 0 +M END diff --git a/structures_3d/HPXRVTGHNJAIIH-UHFFFAOYSA-N.xyz b/structures_3d/HPXRVTGHNJAIIH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..68838407edce86b70b3c38d66a185b2d188d1314 --- /dev/null +++ b/structures_3d/HPXRVTGHNJAIIH-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C -1.474719 -0.744271 0.153470 +C -1.399893 0.654335 -0.454069 +C -0.174635 1.415789 0.040721 +C 1.112748 0.630187 -0.199906 +C 1.035920 -0.767886 0.412105 +C -0.188190 -1.531860 -0.081736 +O 2.197751 1.347118 0.378766 +H -2.323689 -1.287954 -0.275994 +H -1.659500 -0.663060 1.231765 +H -2.308273 1.214029 -0.204475 +H -1.363077 0.575362 -1.547555 +H -0.279645 1.635387 1.111326 +H -0.111905 2.391322 -0.456438 +H 1.298434 0.555707 -1.278084 +H 1.948355 -1.328054 0.174788 +H 1.011621 -0.691069 1.506981 +H -0.249854 -2.499859 0.428053 +H -0.079542 -1.740891 -1.153097 +H 3.008093 0.835670 0.213379 diff --git a/structures_3d/HPYDSVWYXXKHRD-VIFPVBQESA-N.pdb b/structures_3d/HPYDSVWYXXKHRD-VIFPVBQESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dbefc3918e6dc78d175d21da03fc5618458a91f6 --- /dev/null +++ b/structures_3d/HPYDSVWYXXKHRD-VIFPVBQESA-N.pdb @@ -0,0 +1,47 @@ +HETATM 1 C1 UNL 1 -2.073 0.514 -0.782 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.223 1.260 -0.515 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.127 0.806 0.439 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.898 -0.377 1.129 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.747 -1.121 0.865 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.824 -0.684 -0.096 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.570 -1.483 -0.369 1.00 0.00 C +HETATM 8 C8 UNL 1 0.623 -1.033 0.490 1.00 0.00 C +HETATM 9 C9 UNL 1 1.274 0.236 -0.103 1.00 0.00 C +HETATM 10 O1 UNL 1 1.034 1.370 0.295 1.00 0.00 O +HETATM 11 N1 UNL 1 2.148 -0.039 -1.138 1.00 0.00 N +HETATM 12 C10 UNL 1 3.060 0.984 -1.614 1.00 0.00 C +HETATM 13 C11 UNL 1 4.302 1.033 -0.738 1.00 0.00 C +HETATM 14 O2 UNL 1 4.650 0.206 0.092 1.00 0.00 O +HETATM 15 O3 UNL 1 5.076 2.107 -0.997 1.00 0.00 O +HETATM 16 N2 UNL 1 1.659 -2.109 0.521 1.00 0.00 N +HETATM 17 O4 UNL 1 -5.261 1.504 0.732 1.00 0.00 O +HETATM 18 H1 UNL 1 -1.365 0.881 -1.523 1.00 0.00 H +HETATM 19 H2 UNL 1 -3.389 2.186 -1.055 1.00 0.00 H +HETATM 20 H3 UNL 1 -4.612 -0.718 1.873 1.00 0.00 H +HETATM 21 H4 UNL 1 -2.578 -2.043 1.416 1.00 0.00 H +HETATM 22 H5 UNL 1 -0.797 -2.540 -0.174 1.00 0.00 H +HETATM 23 H6 UNL 1 -0.333 -1.427 -1.440 1.00 0.00 H +HETATM 24 H7 UNL 1 0.327 -0.819 1.523 1.00 0.00 H +HETATM 25 H8 UNL 1 2.479 -1.003 -1.122 1.00 0.00 H +HETATM 26 H9 UNL 1 2.563 1.958 -1.601 1.00 0.00 H +HETATM 27 H10 UNL 1 3.355 0.718 -2.632 1.00 0.00 H +HETATM 28 H11 UNL 1 5.822 2.022 -0.366 1.00 0.00 H +HETATM 29 H12 UNL 1 1.265 -2.919 1.002 1.00 0.00 H +HETATM 30 H13 UNL 1 2.425 -1.787 1.120 1.00 0.00 H +HETATM 31 H14 UNL 1 -5.264 2.318 0.202 1.00 0.00 H +CONECT 1 2 2 6 18 +CONECT 2 3 19 +CONECT 3 4 4 17 +CONECT 4 5 20 +CONECT 5 6 6 21 +CONECT 6 7 +CONECT 7 8 22 23 +CONECT 8 9 16 24 +CONECT 9 10 10 11 +CONECT 11 12 25 +CONECT 12 13 26 27 +CONECT 13 14 14 15 +CONECT 15 28 +CONECT 16 29 30 +CONECT 17 31 +END diff --git a/structures_3d/HPYDSVWYXXKHRD-VIFPVBQESA-N.sdf b/structures_3d/HPYDSVWYXXKHRD-VIFPVBQESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c28f3f1876d097a891e7d7d9f52a161a9525b089 --- /dev/null +++ b/structures_3d/HPYDSVWYXXKHRD-VIFPVBQESA-N.sdf @@ -0,0 +1,67 @@ + + RDKit 3D + + 31 31 0 0 0 0 0 0 0 0999 V2000 + -2.0727 0.5136 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2229 1.2596 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1267 0.8060 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8980 -0.3775 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7467 -1.1209 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8240 -0.6837 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5698 -1.4828 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6229 -1.0333 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2736 0.2356 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0339 1.3703 0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1478 -0.0391 -1.1383 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0596 0.9839 -1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3023 1.0331 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6497 0.2058 0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0764 2.1071 -0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6587 -2.1090 0.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2610 1.5040 0.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3654 0.8810 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3895 2.1862 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6119 -0.7183 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5776 -2.0433 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7973 -2.5399 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3331 -1.4268 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3269 -0.8189 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4788 -1.0034 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5633 1.9585 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3555 0.7178 -2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8215 2.0222 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2647 -2.9186 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4249 -1.7870 1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2637 2.3179 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 8 16 1 0 + 3 17 1 0 + 6 1 1 0 + 1 18 1 0 + 2 19 1 0 + 4 20 1 0 + 5 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 11 25 1 0 + 12 26 1 0 + 12 27 1 0 + 15 28 1 0 + 16 29 1 0 + 16 30 1 0 + 17 31 1 0 +M END diff --git a/structures_3d/HPYDSVWYXXKHRD-VIFPVBQESA-N.xyz b/structures_3d/HPYDSVWYXXKHRD-VIFPVBQESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1a95e38b7f2cbd93916563a7a2c5620e56e27a16 --- /dev/null +++ b/structures_3d/HPYDSVWYXXKHRD-VIFPVBQESA-N.xyz @@ -0,0 +1,33 @@ +31 + +C -2.072686 0.513605 -0.782373 +C -3.222922 1.259648 -0.515147 +C -4.126716 0.806037 0.439327 +C -3.897967 -0.377457 1.129343 +C -2.746709 -1.120876 0.865381 +C -1.824009 -0.683664 -0.096265 +C -0.569805 -1.482850 -0.368925 +C 0.622923 -1.033306 0.490136 +C 1.273650 0.235597 -0.102718 +O 1.033879 1.370295 0.295470 +N 2.147795 -0.039069 -1.138295 +C 3.059596 0.983873 -1.613716 +C 4.302286 1.033062 -0.737779 +O 4.649670 0.205795 0.092296 +O 5.076353 2.107081 -0.996939 +N 1.658650 -2.109015 0.520586 +O -5.260993 1.504021 0.732027 +H -1.365366 0.880987 -1.523362 +H -3.389482 2.186183 -1.054913 +H -4.611941 -0.718319 1.873397 +H -2.577597 -2.043325 1.415700 +H -0.797292 -2.539918 -0.173903 +H -0.333079 -1.426775 -1.439745 +H 0.326854 -0.818922 1.523443 +H 2.478796 -1.003409 -1.121666 +H 2.563266 1.958470 -1.600536 +H 3.355459 0.717778 -2.631789 +H 5.821522 2.022237 -0.365629 +H 1.264682 -2.918647 1.001599 +H 2.424879 -1.787024 1.120253 +H -5.263698 2.317909 0.202243 diff --git a/structures_3d/HQABUPZFAYXKJW-UHFFFAOYSA-O.pdb b/structures_3d/HQABUPZFAYXKJW-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..48c1fef5d75ecd71552d3aa50a5195caa1ac1f31 --- /dev/null +++ b/structures_3d/HQABUPZFAYXKJW-UHFFFAOYSA-O.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 UNL 1 -2.158 -0.408 0.358 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.248 0.357 -0.590 1.00 0.00 C +HETATM 3 C3 UNL 1 0.106 0.719 0.026 1.00 0.00 C +HETATM 4 C4 UNL 1 0.958 -0.501 0.345 1.00 0.00 C +HETATM 5 N1 UNL 1 2.279 -0.048 0.849 1.00 0.00 N1+ +HETATM 6 H1 UNL 1 -2.305 0.143 1.292 1.00 0.00 H +HETATM 7 H2 UNL 1 -1.750 -1.394 0.598 1.00 0.00 H +HETATM 8 H3 UNL 1 -3.139 -0.559 -0.104 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.753 1.284 -0.887 1.00 0.00 H +HETATM 10 H5 UNL 1 -1.097 -0.229 -1.503 1.00 0.00 H +HETATM 11 H6 UNL 1 -0.052 1.314 0.934 1.00 0.00 H +HETATM 12 H7 UNL 1 0.643 1.364 -0.682 1.00 0.00 H +HETATM 13 H8 UNL 1 1.150 -1.110 -0.542 1.00 0.00 H +HETATM 14 H9 UNL 1 0.522 -1.121 1.133 1.00 0.00 H +HETATM 15 H10 UNL 1 2.882 -0.850 1.077 1.00 0.00 H +HETATM 16 H11 UNL 1 2.185 0.517 1.703 1.00 0.00 H +HETATM 17 H12 UNL 1 2.777 0.521 0.152 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 5 13 14 +CONECT 5 15 16 17 +END diff --git a/structures_3d/HQABUPZFAYXKJW-UHFFFAOYSA-O.sdf b/structures_3d/HQABUPZFAYXKJW-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..83945ea682fde0709c3065a305db740b2a074aee --- /dev/null +++ b/structures_3d/HQABUPZFAYXKJW-UHFFFAOYSA-O.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 16 0 0 0 0 0 0 0 0999 V2000 + -2.1583 -0.4079 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2475 0.3574 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1056 0.7192 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9584 -0.5006 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2788 -0.0483 0.8491 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3053 0.1429 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7503 -1.3942 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1393 -0.5586 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7532 1.2838 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0967 -0.2290 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0519 1.3142 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6427 1.3636 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1505 -1.1103 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5224 -1.1206 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8819 -0.8497 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1854 0.5174 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7769 0.5206 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 5 17 1 0 +M CHG 1 5 1 +M END diff --git a/structures_3d/HQABUPZFAYXKJW-UHFFFAOYSA-O.xyz b/structures_3d/HQABUPZFAYXKJW-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..41d2e4800d6d034b9bdc643128ff4b6921c92292 --- /dev/null +++ b/structures_3d/HQABUPZFAYXKJW-UHFFFAOYSA-O.xyz @@ -0,0 +1,19 @@ +17 + +C -2.158344 -0.407890 0.358091 +C -1.247523 0.357429 -0.589514 +C 0.105553 0.719212 0.025927 +C 0.958395 -0.500556 0.345279 +N 2.278818 -0.048304 0.849057 +H -2.305282 0.142896 1.292492 +H -1.750273 -1.394155 0.597676 +H -3.139302 -0.558631 -0.103997 +H -1.753236 1.283779 -0.887091 +H -1.096664 -0.228999 -1.503350 +H -0.051891 1.314175 0.934218 +H 0.642725 1.363646 -0.681534 +H 1.150453 -1.110278 -0.542334 +H 0.522356 -1.120573 1.132901 +H 2.881929 -0.849746 1.077118 +H 2.185360 0.517390 1.703234 +H 2.776929 0.520607 0.151502 diff --git a/structures_3d/HQLUTBNTVOCXTI-UHFFFAOYSA-N.pdb b/structures_3d/HQLUTBNTVOCXTI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9946076d2c8f9ecdf52e741ffbce31c615df9d12 --- /dev/null +++ b/structures_3d/HQLUTBNTVOCXTI-UHFFFAOYSA-N.pdb @@ -0,0 +1,61 @@ +HETATM 1 O1 UNL 1 -7.776 0.672 -0.023 1.00 0.00 O +HETATM 2 C1 UNL 1 -7.181 0.120 -1.196 1.00 0.00 C +HETATM 3 C2 UNL 1 -5.882 -0.590 -0.829 1.00 0.00 C +HETATM 4 O2 UNL 1 -4.992 0.378 -0.257 1.00 0.00 O +HETATM 5 C3 UNL 1 -3.748 -0.215 0.116 1.00 0.00 C +HETATM 6 C4 UNL 1 -2.847 0.850 0.740 1.00 0.00 C +HETATM 7 O3 UNL 1 -1.591 0.303 1.138 1.00 0.00 O +HETATM 8 C5 UNL 1 -0.613 0.285 0.097 1.00 0.00 C +HETATM 9 C6 UNL 1 0.152 1.608 0.028 1.00 0.00 C +HETATM 10 O4 UNL 1 1.145 1.578 -0.995 1.00 0.00 O +HETATM 11 C7 UNL 1 2.391 1.105 -0.689 1.00 0.00 C +HETATM 12 C8 UNL 1 2.794 0.552 0.528 1.00 0.00 C +HETATM 13 C9 UNL 1 4.112 0.092 0.711 1.00 0.00 C +HETATM 14 C10 UNL 1 4.529 -0.465 1.932 1.00 0.00 C +HETATM 15 C11 UNL 1 5.839 -0.918 2.101 1.00 0.00 C +HETATM 16 C12 UNL 1 6.750 -0.820 1.053 1.00 0.00 C +HETATM 17 C13 UNL 1 6.352 -0.269 -0.166 1.00 0.00 C +HETATM 18 C14 UNL 1 5.038 0.190 -0.351 1.00 0.00 C +HETATM 19 C15 UNL 1 4.623 0.744 -1.570 1.00 0.00 C +HETATM 20 C16 UNL 1 3.312 1.194 -1.733 1.00 0.00 C +HETATM 21 H1 UNL 1 -7.053 1.145 0.433 1.00 0.00 H +HETATM 22 H2 UNL 1 -7.892 -0.574 -1.651 1.00 0.00 H +HETATM 23 H3 UNL 1 -6.992 0.945 -1.890 1.00 0.00 H +HETATM 24 H4 UNL 1 -6.079 -1.371 -0.086 1.00 0.00 H +HETATM 25 H5 UNL 1 -5.427 -1.031 -1.722 1.00 0.00 H +HETATM 26 H6 UNL 1 -3.916 -1.024 0.837 1.00 0.00 H +HETATM 27 H7 UNL 1 -3.269 -0.652 -0.768 1.00 0.00 H +HETATM 28 H8 UNL 1 -3.335 1.242 1.640 1.00 0.00 H +HETATM 29 H9 UNL 1 -2.721 1.705 0.066 1.00 0.00 H +HETATM 30 H10 UNL 1 -1.060 0.040 -0.874 1.00 0.00 H +HETATM 31 H11 UNL 1 0.079 -0.533 0.323 1.00 0.00 H +HETATM 32 H12 UNL 1 0.550 1.913 1.003 1.00 0.00 H +HETATM 33 H13 UNL 1 -0.547 2.407 -0.243 1.00 0.00 H +HETATM 34 H14 UNL 1 2.101 0.460 1.358 1.00 0.00 H +HETATM 35 H15 UNL 1 3.834 -0.551 2.764 1.00 0.00 H +HETATM 36 H16 UNL 1 6.147 -1.346 3.051 1.00 0.00 H +HETATM 37 H17 UNL 1 7.770 -1.171 1.184 1.00 0.00 H +HETATM 38 H18 UNL 1 7.078 -0.200 -0.973 1.00 0.00 H +HETATM 39 H19 UNL 1 5.317 0.831 -2.403 1.00 0.00 H +HETATM 40 H20 UNL 1 3.007 1.622 -2.686 1.00 0.00 H +CONECT 1 2 21 +CONECT 2 3 22 23 +CONECT 3 4 24 25 +CONECT 4 5 +CONECT 5 6 26 27 +CONECT 6 7 28 29 +CONECT 7 8 +CONECT 8 9 30 31 +CONECT 9 10 32 33 +CONECT 10 11 +CONECT 11 12 12 20 +CONECT 12 13 34 +CONECT 13 14 14 18 +CONECT 14 15 35 +CONECT 15 16 16 36 +CONECT 16 17 37 +CONECT 17 18 18 38 +CONECT 18 19 +CONECT 19 20 20 39 +CONECT 20 40 +END diff --git a/structures_3d/HQLUTBNTVOCXTI-UHFFFAOYSA-N.sdf b/structures_3d/HQLUTBNTVOCXTI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1f04c4014d07ab80a03f3715a098b1220c060217 --- /dev/null +++ b/structures_3d/HQLUTBNTVOCXTI-UHFFFAOYSA-N.sdf @@ -0,0 +1,86 @@ + + RDKit 3D + + 40 41 0 0 0 0 0 0 0 0999 V2000 + -7.7758 0.6722 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1806 0.1202 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8822 -0.5903 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9923 0.3780 -0.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7477 -0.2153 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8473 0.8500 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5905 0.3026 1.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6130 0.2848 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1518 1.6077 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1454 1.5783 -0.9951 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3905 1.1046 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7936 0.5525 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1119 0.0924 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5294 -0.4653 1.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8392 -0.9177 2.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7497 -0.8195 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3525 -0.2689 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0384 0.1903 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6233 0.7442 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3117 1.1944 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0526 1.1452 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8921 -0.5744 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9918 0.9451 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0793 -1.3709 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4272 -1.0313 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9161 -1.0237 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2690 -0.6520 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3348 1.2416 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7213 1.7054 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0601 0.0398 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0793 -0.5325 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5505 1.9134 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5467 2.4074 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1006 0.4597 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8340 -0.5512 2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1469 -1.3462 3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7699 -1.1711 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0780 -0.2004 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3170 0.8305 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0070 1.6215 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 11 1 0 + 18 13 1 0 + 1 21 1 0 + 2 22 1 0 + 2 23 1 0 + 3 24 1 0 + 3 25 1 0 + 5 26 1 0 + 5 27 1 0 + 6 28 1 0 + 6 29 1 0 + 8 30 1 0 + 8 31 1 0 + 9 32 1 0 + 9 33 1 0 + 12 34 1 0 + 14 35 1 0 + 15 36 1 0 + 16 37 1 0 + 17 38 1 0 + 19 39 1 0 + 20 40 1 0 +M END diff --git a/structures_3d/HQLUTBNTVOCXTI-UHFFFAOYSA-N.xyz b/structures_3d/HQLUTBNTVOCXTI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2c1df76809e4859b1f92ad189ca8e3293b8f3205 --- /dev/null +++ b/structures_3d/HQLUTBNTVOCXTI-UHFFFAOYSA-N.xyz @@ -0,0 +1,42 @@ +40 + +O -7.775834 0.672211 -0.022634 +C -7.180607 0.120201 -1.195788 +C -5.882218 -0.590332 -0.828836 +O -4.992328 0.377995 -0.256515 +C -3.747660 -0.215343 0.115902 +C -2.847331 0.849998 0.739635 +O -1.590550 0.302584 1.138260 +C -0.612986 0.284825 0.096956 +C 0.151775 1.607739 0.028277 +O 1.145351 1.578283 -0.995126 +C 2.390547 1.104558 -0.689185 +C 2.793595 0.552494 0.527812 +C 4.111919 0.092373 0.711449 +C 4.529401 -0.465254 1.931606 +C 5.839178 -0.917724 2.100803 +C 6.749731 -0.819511 1.053214 +C 6.352490 -0.268916 -0.165975 +C 5.038400 0.190349 -0.351260 +C 4.623325 0.744190 -1.569532 +C 3.311663 1.194359 -1.733273 +H -7.052639 1.145163 0.433181 +H -7.892116 -0.574379 -1.650525 +H -6.991750 0.945086 -1.889876 +H -6.079285 -1.370895 -0.085637 +H -5.427225 -1.031293 -1.721888 +H -3.916095 -1.023701 0.837462 +H -3.269045 -0.651959 -0.767587 +H -3.334775 1.241644 1.639719 +H -2.721279 1.705421 0.065999 +H -1.060127 0.039821 -0.873515 +H 0.079328 -0.532525 0.322803 +H 0.550455 1.913351 1.002912 +H -0.546719 2.407434 -0.243430 +H 2.100647 0.459717 1.357727 +H 3.834043 -0.551234 2.763800 +H 6.146912 -1.346222 3.051097 +H 7.769856 -1.171070 1.183593 +H 7.078025 -0.200449 -0.973430 +H 5.316951 0.830512 -2.402504 +H 3.006978 1.621545 -2.685691 diff --git a/structures_3d/HQSKKSLNLSTONK-UHFFFAOYSA-N.pdb b/structures_3d/HQSKKSLNLSTONK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..23bb1e478a9e693dbad943b3f1b60b27e3462452 --- /dev/null +++ b/structures_3d/HQSKKSLNLSTONK-UHFFFAOYSA-N.pdb @@ -0,0 +1,57 @@ +HETATM 1 C1 UNL 1 1.414 -2.346 -0.554 1.00 0.00 C +HETATM 2 C2 UNL 1 2.543 -2.762 0.153 1.00 0.00 C +HETATM 3 C3 UNL 1 3.473 -1.823 0.576 1.00 0.00 C +HETATM 4 C4 UNL 1 3.298 -0.472 0.299 1.00 0.00 C +HETATM 5 C5 UNL 1 2.169 -0.055 -0.411 1.00 0.00 C +HETATM 6 C6 UNL 1 1.212 -0.986 -0.838 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.037 -0.545 -1.574 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.108 0.134 -0.695 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.753 1.608 -0.419 1.00 0.00 C +HETATM 10 O1 UNL 1 -0.378 2.015 0.680 1.00 0.00 O +HETATM 11 N1 UNL 1 -0.853 2.436 -1.522 1.00 0.00 N +HETATM 12 C10 UNL 1 -0.722 3.879 -1.360 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.056 4.562 -1.089 1.00 0.00 C +HETATM 14 O2 UNL 1 -2.214 5.740 -0.811 1.00 0.00 O +HETATM 15 O3 UNL 1 -3.129 3.757 -1.262 1.00 0.00 O +HETATM 16 N2 UNL 1 -1.342 -0.550 0.565 1.00 0.00 N +HETATM 17 C12 UNL 1 -1.901 -1.801 0.644 1.00 0.00 C +HETATM 18 O4 UNL 1 -2.429 -2.365 -0.311 1.00 0.00 O +HETATM 19 C13 UNL 1 -1.824 -2.426 2.041 1.00 0.00 C +HETATM 20 N3 UNL 1 -0.701 -1.856 2.813 1.00 0.00 N +HETATM 21 O5 UNL 1 4.557 -2.271 1.272 1.00 0.00 O +HETATM 22 H1 UNL 1 0.688 -3.090 -0.876 1.00 0.00 H +HETATM 23 H2 UNL 1 2.695 -3.815 0.370 1.00 0.00 H +HETATM 24 H3 UNL 1 4.019 0.270 0.627 1.00 0.00 H +HETATM 25 H4 UNL 1 2.042 1.006 -0.617 1.00 0.00 H +HETATM 26 H5 UNL 1 -0.486 -1.426 -2.052 1.00 0.00 H +HETATM 27 H6 UNL 1 0.262 0.109 -2.403 1.00 0.00 H +HETATM 28 H7 UNL 1 -2.059 0.131 -1.243 1.00 0.00 H +HETATM 29 H8 UNL 1 -1.493 2.140 -2.250 1.00 0.00 H +HETATM 30 H9 UNL 1 -0.327 4.269 -2.302 1.00 0.00 H +HETATM 31 H10 UNL 1 -0.034 4.107 -0.540 1.00 0.00 H +HETATM 32 H11 UNL 1 -3.891 4.333 -1.037 1.00 0.00 H +HETATM 33 H12 UNL 1 -0.825 -0.240 1.390 1.00 0.00 H +HETATM 34 H13 UNL 1 -2.767 -2.233 2.559 1.00 0.00 H +HETATM 35 H14 UNL 1 -1.678 -3.505 1.933 1.00 0.00 H +HETATM 36 H15 UNL 1 -0.656 -2.328 3.716 1.00 0.00 H +HETATM 37 H16 UNL 1 0.174 -2.094 2.336 1.00 0.00 H +HETATM 38 H17 UNL 1 5.116 -1.508 1.494 1.00 0.00 H +CONECT 1 2 2 6 22 +CONECT 2 3 23 +CONECT 3 4 4 21 +CONECT 4 5 24 +CONECT 5 6 6 25 +CONECT 6 7 +CONECT 7 8 26 27 +CONECT 8 9 16 28 +CONECT 9 10 10 11 +CONECT 11 12 29 +CONECT 12 13 30 31 +CONECT 13 14 14 15 +CONECT 15 32 +CONECT 16 17 33 +CONECT 17 18 18 19 +CONECT 19 20 34 35 +CONECT 20 36 37 +CONECT 21 38 +END diff --git a/structures_3d/HQSKKSLNLSTONK-UHFFFAOYSA-N.sdf b/structures_3d/HQSKKSLNLSTONK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f0f5b0338203425497dcc2c914477cfce453d44a --- /dev/null +++ b/structures_3d/HQSKKSLNLSTONK-UHFFFAOYSA-N.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 38 38 0 0 0 0 0 0 0 0999 V2000 + 1.4144 -2.3457 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5430 -2.7623 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4734 -1.8229 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2979 -0.4716 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1689 -0.0547 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2120 -0.9858 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0369 -0.5453 -1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1080 0.1343 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7528 1.6084 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3782 2.0145 0.6796 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8530 2.4364 -1.5223 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7215 3.8793 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0563 4.5617 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2139 5.7401 -0.8114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1292 3.7570 -1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3421 -0.5503 0.5654 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9013 -1.8007 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4289 -2.3645 -0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8235 -2.4259 2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7006 -1.8563 2.8129 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5572 -2.2707 1.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6880 -3.0895 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6952 -3.8155 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0194 0.2699 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0418 1.0059 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4862 -1.4260 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2619 0.1089 -2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0594 0.1308 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4931 2.1396 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3273 4.2691 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0342 4.1067 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8907 4.3333 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8247 -0.2404 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7672 -2.2331 2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6782 -3.5051 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6559 -2.3277 3.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1737 -2.0939 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1159 -1.5080 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 8 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 3 21 1 0 + 6 1 1 0 + 1 22 1 0 + 2 23 1 0 + 4 24 1 0 + 5 25 1 0 + 7 26 1 0 + 7 27 1 0 + 8 28 1 0 + 11 29 1 0 + 12 30 1 0 + 12 31 1 0 + 15 32 1 0 + 16 33 1 0 + 19 34 1 0 + 19 35 1 0 + 20 36 1 0 + 20 37 1 0 + 21 38 1 0 +M END diff --git a/structures_3d/HQSKKSLNLSTONK-UHFFFAOYSA-N.xyz b/structures_3d/HQSKKSLNLSTONK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d681ac3fc886f395df7701128417eb563e465afb --- /dev/null +++ b/structures_3d/HQSKKSLNLSTONK-UHFFFAOYSA-N.xyz @@ -0,0 +1,40 @@ +38 + +C 1.414429 -2.345694 -0.553662 +C 2.542976 -2.762334 0.152663 +C 3.473441 -1.822885 0.576355 +C 3.297904 -0.471613 0.298829 +C 2.168916 -0.054672 -0.410894 +C 1.211994 -0.985830 -0.837694 +C -0.036851 -0.545280 -1.574208 +C -1.107951 0.134336 -0.694528 +C -0.752773 1.608444 -0.418880 +O -0.378200 2.014527 0.679637 +N -0.852992 2.436368 -1.522339 +C -0.721510 3.879265 -1.359868 +C -2.056252 4.561674 -1.089478 +O -2.213865 5.740058 -0.811377 +O -3.129163 3.757042 -1.262112 +N -1.342107 -0.550279 0.565439 +C -1.901282 -1.800674 0.643608 +O -2.428942 -2.364544 -0.310738 +C -1.823542 -2.425938 2.040640 +N -0.700551 -1.856349 2.812927 +O 4.557193 -2.270739 1.271747 +H 0.687997 -3.089532 -0.876290 +H 2.695190 -3.815499 0.370335 +H 4.019350 0.269907 0.627102 +H 2.041803 1.005912 -0.616763 +H -0.486156 -1.425989 -2.052138 +H 0.261922 0.108900 -2.403093 +H -2.059397 0.130788 -1.242536 +H -1.493051 2.139626 -2.249978 +H -0.327329 4.269135 -2.302491 +H -0.034181 4.106698 -0.540439 +H -3.890661 4.333343 -1.036886 +H -0.824670 -0.240388 1.389700 +H -2.767174 -2.233104 2.558877 +H -1.678181 -3.505067 1.932908 +H -0.655947 -2.327687 3.715995 +H 0.173682 -2.093919 2.336125 +H 5.115930 -1.508008 1.494386 diff --git a/structures_3d/HRQXLWVJPDYJQM-UHFFFAOYSA-N.pdb b/structures_3d/HRQXLWVJPDYJQM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..10e0239b122eb16a45e3cea34f75e82fde3c46f3 --- /dev/null +++ b/structures_3d/HRQXLWVJPDYJQM-UHFFFAOYSA-N.pdb @@ -0,0 +1,113 @@ +HETATM 1 O1 UNL 1 0.950 -2.470 -1.494 1.00 0.00 O +HETATM 2 C1 UNL 1 0.370 -2.844 -0.314 1.00 0.00 C +HETATM 3 C2 UNL 1 1.202 -3.031 0.802 1.00 0.00 C +HETATM 4 C3 UNL 1 2.705 -2.827 0.753 1.00 0.00 C +HETATM 5 C4 UNL 1 3.202 -1.525 0.149 1.00 0.00 C +HETATM 6 C5 UNL 1 4.085 -1.586 -0.941 1.00 0.00 C +HETATM 7 C6 UNL 1 4.561 -0.414 -1.521 1.00 0.00 C +HETATM 8 C7 UNL 1 4.162 0.835 -1.039 1.00 0.00 C +HETATM 9 C8 UNL 1 3.261 0.929 0.040 1.00 0.00 C +HETATM 10 C9 UNL 1 2.819 -0.264 0.645 1.00 0.00 C +HETATM 11 O2 UNL 1 2.016 -0.260 1.752 1.00 0.00 O +HETATM 12 C10 UNL 1 2.846 2.316 0.494 1.00 0.00 C +HETATM 13 C11 UNL 1 1.361 2.637 0.444 1.00 0.00 C +HETATM 14 C12 UNL 1 0.792 3.245 1.581 1.00 0.00 C +HETATM 15 C13 UNL 1 -0.568 3.569 1.609 1.00 0.00 C +HETATM 16 C14 UNL 1 -1.391 3.300 0.516 1.00 0.00 C +HETATM 17 C15 UNL 1 -0.852 2.708 -0.634 1.00 0.00 C +HETATM 18 C16 UNL 1 -1.777 2.350 -1.785 1.00 0.00 C +HETATM 19 C17 UNL 1 -2.514 1.047 -1.548 1.00 0.00 C +HETATM 20 C18 UNL 1 -1.911 -0.218 -1.688 1.00 0.00 C +HETATM 21 C19 UNL 1 -2.602 -1.403 -1.367 1.00 0.00 C +HETATM 22 C20 UNL 1 -1.934 -2.762 -1.431 1.00 0.00 C +HETATM 23 C21 UNL 1 -1.023 -3.023 -0.247 1.00 0.00 C +HETATM 24 C22 UNL 1 -1.588 -3.420 0.977 1.00 0.00 C +HETATM 25 C23 UNL 1 -0.769 -3.635 2.092 1.00 0.00 C +HETATM 26 C24 UNL 1 0.615 -3.445 2.010 1.00 0.00 C +HETATM 27 N1 UNL 1 -1.369 -4.063 3.363 1.00 0.00 N1+ +HETATM 28 O3 UNL 1 -0.610 -4.258 4.324 1.00 0.00 O +HETATM 29 O4 UNL 1 -2.601 -4.207 3.400 1.00 0.00 O1- +HETATM 30 C25 UNL 1 -3.929 -1.314 -0.923 1.00 0.00 C +HETATM 31 C26 UNL 1 -4.546 -0.066 -0.813 1.00 0.00 C +HETATM 32 C27 UNL 1 -3.850 1.106 -1.115 1.00 0.00 C +HETATM 33 S1 UNL 1 -6.218 0.007 -0.231 1.00 0.00 S +HETATM 34 O5 UNL 1 -7.025 -0.812 -1.109 1.00 0.00 O +HETATM 35 O6 UNL 1 -6.549 1.389 0.044 1.00 0.00 O +HETATM 36 O7 UNL 1 -6.159 -0.715 1.211 1.00 0.00 O +HETATM 37 O8 UNL 1 -0.625 -0.358 -2.142 1.00 0.00 O +HETATM 38 C28 UNL 1 0.523 2.403 -0.664 1.00 0.00 C +HETATM 39 O9 UNL 1 0.980 1.848 -1.830 1.00 0.00 O +HETATM 40 S2 UNL 1 -1.284 4.313 3.051 1.00 0.00 S +HETATM 41 O10 UNL 1 -2.370 3.466 3.491 1.00 0.00 O +HETATM 42 O11 UNL 1 -0.215 4.711 3.941 1.00 0.00 O +HETATM 43 O12 UNL 1 -1.921 5.694 2.512 1.00 0.00 O +HETATM 44 S3 UNL 1 5.689 -0.525 -2.885 1.00 0.00 S +HETATM 45 O13 UNL 1 6.247 0.793 -3.114 1.00 0.00 O +HETATM 46 O14 UNL 1 5.036 -1.266 -3.939 1.00 0.00 O +HETATM 47 O15 UNL 1 6.913 -1.411 -2.321 1.00 0.00 O +HETATM 48 H1 UNL 1 0.396 -1.749 -1.860 1.00 0.00 H +HETATM 49 H2 UNL 1 3.126 -3.683 0.209 1.00 0.00 H +HETATM 50 H3 UNL 1 3.128 -2.889 1.765 1.00 0.00 H +HETATM 51 H4 UNL 1 4.388 -2.553 -1.345 1.00 0.00 H +HETATM 52 H5 UNL 1 4.553 1.737 -1.508 1.00 0.00 H +HETATM 53 H6 UNL 1 1.683 0.632 1.934 1.00 0.00 H +HETATM 54 H7 UNL 1 3.231 2.441 1.515 1.00 0.00 H +HETATM 55 H8 UNL 1 3.354 3.082 -0.105 1.00 0.00 H +HETATM 56 H9 UNL 1 1.409 3.465 2.453 1.00 0.00 H +HETATM 57 H10 UNL 1 -2.452 3.539 0.567 1.00 0.00 H +HETATM 58 H11 UNL 1 -2.495 3.171 -1.925 1.00 0.00 H +HETATM 59 H12 UNL 1 -1.240 2.308 -2.740 1.00 0.00 H +HETATM 60 H13 UNL 1 -1.397 -2.868 -2.381 1.00 0.00 H +HETATM 61 H14 UNL 1 -2.695 -3.553 -1.470 1.00 0.00 H +HETATM 62 H15 UNL 1 -2.666 -3.558 1.047 1.00 0.00 H +HETATM 63 H16 UNL 1 1.246 -3.604 2.882 1.00 0.00 H +HETATM 64 H17 UNL 1 -4.484 -2.214 -0.663 1.00 0.00 H +HETATM 65 H18 UNL 1 -4.344 2.072 -1.004 1.00 0.00 H +HETATM 66 H19 UNL 1 -6.634 -0.143 1.850 1.00 0.00 H +HETATM 67 H20 UNL 1 -0.193 0.520 -2.178 1.00 0.00 H +HETATM 68 H21 UNL 1 1.949 1.837 -1.830 1.00 0.00 H +HETATM 69 H22 UNL 1 -1.739 6.386 3.184 1.00 0.00 H +HETATM 70 H23 UNL 1 7.744 -0.921 -2.501 1.00 0.00 H +CONECT 1 2 48 +CONECT 2 3 3 23 +CONECT 3 4 26 +CONECT 4 5 49 50 +CONECT 5 6 6 10 +CONECT 6 7 51 +CONECT 7 8 8 44 +CONECT 8 9 52 +CONECT 9 10 10 12 +CONECT 10 11 +CONECT 11 53 +CONECT 12 13 54 55 +CONECT 13 14 14 38 +CONECT 14 15 56 +CONECT 15 16 16 40 +CONECT 16 17 57 +CONECT 17 18 38 38 +CONECT 18 19 58 59 +CONECT 19 20 20 32 +CONECT 20 21 37 +CONECT 21 22 30 30 +CONECT 22 23 60 61 +CONECT 23 24 24 +CONECT 24 25 62 +CONECT 25 26 26 27 +CONECT 26 63 +CONECT 27 28 28 29 +CONECT 30 31 64 +CONECT 31 32 32 33 +CONECT 32 65 +CONECT 33 34 34 35 35 +CONECT 33 36 +CONECT 36 66 +CONECT 37 67 +CONECT 38 39 +CONECT 39 68 +CONECT 40 41 41 42 42 +CONECT 40 43 +CONECT 43 69 +CONECT 44 45 45 46 46 +CONECT 44 47 +CONECT 47 70 +END diff --git a/structures_3d/HRQXLWVJPDYJQM-UHFFFAOYSA-N.sdf b/structures_3d/HRQXLWVJPDYJQM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..20446f2ad6305bf945ebcce5dbfd1b427cb63126 --- /dev/null +++ b/structures_3d/HRQXLWVJPDYJQM-UHFFFAOYSA-N.sdf @@ -0,0 +1,150 @@ + + RDKit 3D + + 70 74 0 0 0 0 0 0 0 0999 V2000 + 0.9499 -2.4704 -1.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3700 -2.8441 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2018 -3.0311 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7045 -2.8274 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2018 -1.5246 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0852 -1.5864 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5612 -0.4136 -1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1624 0.8346 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2606 0.9287 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8187 -0.2635 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0159 -0.2601 1.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8456 2.3156 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3610 2.6369 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7918 3.2451 1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5679 3.5689 1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3907 3.3003 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8517 2.7083 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7766 2.3503 -1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5142 1.0472 -1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9112 -0.2182 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6018 -1.4029 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9336 -2.7623 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0233 -3.0228 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5881 -3.4200 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7693 -3.6352 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6149 -3.4445 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3693 -4.0628 3.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6104 -4.2577 4.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6008 -4.2074 3.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9288 -1.3138 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5458 -0.0659 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8504 1.1064 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2179 0.0068 -0.2314 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0251 -0.8119 -1.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5491 1.3889 0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1586 -0.7147 1.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6253 -0.3582 -2.1421 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5227 2.4033 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9801 1.8477 -1.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2842 4.3132 3.0513 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3701 3.4659 3.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2152 4.7114 3.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9214 5.6944 2.5123 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6886 -0.5246 -2.8847 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2471 0.7927 -3.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0361 -1.2663 -3.9389 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9130 -1.4110 -2.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3955 -1.7491 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1259 -3.6830 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1277 -2.8892 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3877 -2.5525 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5527 1.7372 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6832 0.6324 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2306 2.4406 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3542 3.0817 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4093 3.4647 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4519 3.5389 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4945 3.1705 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2402 2.3082 -2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3965 -2.8681 -2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6951 -3.5530 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6659 -3.5575 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2461 -3.6039 2.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4838 -2.2138 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3441 2.0722 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6336 -0.1432 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1930 0.5200 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9491 1.8375 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7389 6.3857 3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7437 -0.9214 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 25 27 1 0 + 27 28 2 0 + 27 29 1 0 + 21 30 2 0 + 30 31 1 0 + 31 32 2 0 + 31 33 1 0 + 33 34 2 0 + 33 35 2 0 + 33 36 1 0 + 20 37 1 0 + 17 38 2 0 + 38 39 1 0 + 15 40 1 0 + 40 41 2 0 + 40 42 2 0 + 40 43 1 0 + 7 44 1 0 + 44 45 2 0 + 44 46 2 0 + 44 47 1 0 + 23 2 1 0 + 26 3 1 0 + 10 5 1 0 + 38 13 1 0 + 32 19 1 0 + 1 48 1 0 + 4 49 1 0 + 4 50 1 0 + 6 51 1 0 + 8 52 1 0 + 11 53 1 0 + 12 54 1 0 + 12 55 1 0 + 14 56 1 0 + 16 57 1 0 + 18 58 1 0 + 18 59 1 0 + 22 60 1 0 + 22 61 1 0 + 24 62 1 0 + 26 63 1 0 + 30 64 1 0 + 32 65 1 0 + 36 66 1 0 + 37 67 1 0 + 39 68 1 0 + 43 69 1 0 + 47 70 1 0 +M CHG 2 27 1 29 -1 +M END diff --git a/structures_3d/HRQXLWVJPDYJQM-UHFFFAOYSA-N.xyz b/structures_3d/HRQXLWVJPDYJQM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1865a9a9693196e0a55669e2426271999399efca --- /dev/null +++ b/structures_3d/HRQXLWVJPDYJQM-UHFFFAOYSA-N.xyz @@ -0,0 +1,72 @@ +70 + +O 0.949874 -2.470417 -1.494065 +C 0.370001 -2.844086 -0.314294 +C 1.201831 -3.031112 0.801512 +C 2.704516 -2.827382 0.753063 +C 3.201788 -1.524590 0.148859 +C 4.085240 -1.586405 -0.940922 +C 4.561191 -0.413643 -1.521050 +C 4.162380 0.834593 -1.038730 +C 3.260623 0.928662 0.040489 +C 2.818686 -0.263531 0.645267 +O 2.015858 -0.260091 1.751716 +C 2.845581 2.315565 0.494421 +C 1.360967 2.636881 0.444054 +C 0.791794 3.245120 1.581097 +C -0.567912 3.568888 1.609090 +C -1.390655 3.300282 0.515855 +C -0.851685 2.708260 -0.634301 +C -1.776636 2.350344 -1.785366 +C -2.514203 1.047209 -1.548220 +C -1.911169 -0.218166 -1.687814 +C -2.601794 -1.402895 -1.366648 +C -1.933621 -2.762299 -1.430904 +C -1.023281 -3.022832 -0.246994 +C -1.588127 -3.419993 0.976786 +C -0.769275 -3.635178 2.092355 +C 0.614851 -3.444531 2.009815 +N -1.369295 -4.062836 3.362912 +O -0.610435 -4.257710 4.324221 +O -2.600833 -4.207410 3.400326 +C -3.928834 -1.313801 -0.923113 +C -4.545768 -0.065909 -0.813053 +C -3.850379 1.106450 -1.114771 +S -6.217949 0.006848 -0.231391 +O -7.025103 -0.811890 -1.109207 +O -6.549116 1.388868 0.044314 +O -6.158574 -0.714658 1.210919 +O -0.625308 -0.358235 -2.142059 +C 0.522742 2.403315 -0.663835 +O 0.980076 1.847708 -1.830329 +S -1.284180 4.313227 3.051287 +O -2.370084 3.465895 3.490582 +O -0.215235 4.711358 3.940911 +O -1.921445 5.694421 2.512272 +S 5.688553 -0.524586 -2.884651 +O 6.247147 0.792680 -3.114271 +O 5.036107 -1.266301 -3.938901 +O 6.912951 -1.410981 -2.321460 +H 0.395545 -1.749091 -1.860085 +H 3.125923 -3.682969 0.208667 +H 3.127657 -2.889238 1.764502 +H 4.387737 -2.552524 -1.345150 +H 4.552705 1.737232 -1.508355 +H 1.683165 0.632388 1.933886 +H 3.230628 2.440624 1.515206 +H 3.354223 3.081686 -0.105455 +H 1.409270 3.464659 2.452647 +H -2.451897 3.538867 0.567027 +H -2.494538 3.170548 -1.924949 +H -1.240248 2.308190 -2.740473 +H -1.396539 -2.868053 -2.380896 +H -2.695138 -3.553018 -1.469843 +H -2.665947 -3.557537 1.046912 +H 1.246106 -3.603872 2.881809 +H -4.483793 -2.213835 -0.663204 +H -4.344096 2.072178 -1.003622 +H -6.633564 -0.143178 1.849867 +H -0.193001 0.520012 -2.177642 +H 1.949131 1.837464 -1.829961 +H -1.738854 6.385749 3.184226 +H 7.743665 -0.921392 -2.500891 diff --git a/structures_3d/HSFWRNGVRCDJHI-UHFFFAOYSA-N.pdb b/structures_3d/HSFWRNGVRCDJHI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb48a1841f90b5068c7e0dbf03b83bdae9d867c0 --- /dev/null +++ b/structures_3d/HSFWRNGVRCDJHI-UHFFFAOYSA-N.pdb @@ -0,0 +1,7 @@ +HETATM 1 C1 UNL 1 0.572 0.448 0.004 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.572 0.084 -0.004 1.00 0.00 C +HETATM 3 H1 UNL 1 1.588 0.770 0.012 1.00 0.00 H +HETATM 4 H2 UNL 1 -1.588 -0.238 -0.012 1.00 0.00 H +CONECT 1 2 2 2 3 +CONECT 2 4 +END diff --git a/structures_3d/HSFWRNGVRCDJHI-UHFFFAOYSA-N.sdf b/structures_3d/HSFWRNGVRCDJHI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..42e074ab7df8b713f7b07eed94ff1ec8e1cf5c7a --- /dev/null +++ b/structures_3d/HSFWRNGVRCDJHI-UHFFFAOYSA-N.sdf @@ -0,0 +1,12 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.5720 0.4476 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5720 0.0844 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5878 0.7701 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5878 -0.2381 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 1 3 1 0 + 2 4 1 0 +M END diff --git a/structures_3d/HSFWRNGVRCDJHI-UHFFFAOYSA-N.xyz b/structures_3d/HSFWRNGVRCDJHI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a62ec34fe74f321427dfc80b2568083f30ccc662 --- /dev/null +++ b/structures_3d/HSFWRNGVRCDJHI-UHFFFAOYSA-N.xyz @@ -0,0 +1,6 @@ +4 + +C 0.572004 0.447586 0.004487 +C -0.572004 0.084421 -0.004487 +H 1.587823 0.770057 0.012457 +H -1.587823 -0.238050 -0.012457 diff --git a/structures_3d/HSQGMTRYSIHDAC-BQBZGAKWSA-N.pdb b/structures_3d/HSQGMTRYSIHDAC-BQBZGAKWSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cdaaacbd8d30d9b49ac30fa29f034eeff368de24 --- /dev/null +++ b/structures_3d/HSQGMTRYSIHDAC-BQBZGAKWSA-N.pdb @@ -0,0 +1,45 @@ +HETATM 1 N1 UNL 1 -0.871 -1.206 -1.441 1.00 0.00 N +HETATM 2 C1 UNL 1 -0.879 0.152 -0.862 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.316 0.138 0.612 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.753 -0.367 0.865 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.809 0.509 0.190 1.00 0.00 C +HETATM 6 C5 UNL 1 -3.020 -0.424 2.372 1.00 0.00 C +HETATM 7 C6 UNL 1 0.517 0.790 -1.052 1.00 0.00 C +HETATM 8 O1 UNL 1 0.735 1.640 -1.911 1.00 0.00 O +HETATM 9 N2 UNL 1 1.509 0.276 -0.240 1.00 0.00 N +HETATM 10 C7 UNL 1 2.914 0.567 -0.526 1.00 0.00 C +HETATM 11 C8 UNL 1 3.738 0.503 0.750 1.00 0.00 C +HETATM 12 C9 UNL 1 3.419 -0.475 -1.523 1.00 0.00 C +HETATM 13 O2 UNL 1 2.913 -1.567 -1.743 1.00 0.00 O +HETATM 14 O3 UNL 1 4.552 -0.104 -2.152 1.00 0.00 O +HETATM 15 H1 UNL 1 -0.656 -1.124 -2.437 1.00 0.00 H +HETATM 16 H2 UNL 1 -0.108 -1.757 -1.051 1.00 0.00 H +HETATM 17 H3 UNL 1 -1.577 0.769 -1.439 1.00 0.00 H +HETATM 18 H4 UNL 1 -1.212 1.153 1.020 1.00 0.00 H +HETATM 19 H5 UNL 1 -0.627 -0.487 1.196 1.00 0.00 H +HETATM 20 H6 UNL 1 -2.850 -1.387 0.474 1.00 0.00 H +HETATM 21 H7 UNL 1 -3.733 0.458 -0.900 1.00 0.00 H +HETATM 22 H8 UNL 1 -4.818 0.176 0.458 1.00 0.00 H +HETATM 23 H9 UNL 1 -3.708 1.557 0.492 1.00 0.00 H +HETATM 24 H10 UNL 1 -2.947 0.569 2.828 1.00 0.00 H +HETATM 25 H11 UNL 1 -4.023 -0.817 2.575 1.00 0.00 H +HETATM 26 H12 UNL 1 -2.300 -1.081 2.871 1.00 0.00 H +HETATM 27 H13 UNL 1 1.322 -0.634 0.164 1.00 0.00 H +HETATM 28 H14 UNL 1 2.989 1.559 -0.985 1.00 0.00 H +HETATM 29 H15 UNL 1 3.693 -0.494 1.204 1.00 0.00 H +HETATM 30 H16 UNL 1 4.791 0.726 0.549 1.00 0.00 H +HETATM 31 H17 UNL 1 3.370 1.223 1.488 1.00 0.00 H +HETATM 32 H18 UNL 1 4.745 -0.843 -2.766 1.00 0.00 H +CONECT 1 2 15 16 +CONECT 2 3 7 17 +CONECT 3 4 18 19 +CONECT 4 5 6 20 +CONECT 5 21 22 23 +CONECT 6 24 25 26 +CONECT 7 8 8 9 +CONECT 9 10 27 +CONECT 10 11 12 28 +CONECT 11 29 30 31 +CONECT 12 13 13 14 +CONECT 14 32 +END diff --git a/structures_3d/HSQGMTRYSIHDAC-BQBZGAKWSA-N.sdf b/structures_3d/HSQGMTRYSIHDAC-BQBZGAKWSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..690d4e6966ec838730f3797ef8297aea2d22ae66 --- /dev/null +++ b/structures_3d/HSQGMTRYSIHDAC-BQBZGAKWSA-N.sdf @@ -0,0 +1,68 @@ + + RDKit 3D + + 32 31 0 0 0 0 0 0 0 0999 V2000 + -0.8710 -1.2056 -1.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8795 0.1519 -0.8621 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3160 0.1381 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7526 -0.3668 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8090 0.5088 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0204 -0.4241 2.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5165 0.7896 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7349 1.6404 -1.9108 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5090 0.2758 -0.2395 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9136 0.5671 -0.5258 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.7384 0.5027 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4189 -0.4746 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9128 -1.5666 -1.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5519 -0.1041 -2.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6558 -1.1239 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1079 -1.7567 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5767 0.7690 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2119 1.1531 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6269 -0.4869 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8503 -1.3869 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7327 0.4576 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8179 0.1762 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7083 1.5568 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9469 0.5694 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0226 -0.8166 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2997 -1.0806 2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3221 -0.6337 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9890 1.5585 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6926 -0.4937 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7914 0.7264 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3699 1.2228 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7448 -0.8433 -2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 12 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 6 + 3 18 1 0 + 3 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 5 23 1 0 + 6 24 1 0 + 6 25 1 0 + 6 26 1 0 + 9 27 1 0 + 10 28 1 6 + 11 29 1 0 + 11 30 1 0 + 11 31 1 0 + 14 32 1 0 +M END diff --git a/structures_3d/HSQGMTRYSIHDAC-BQBZGAKWSA-N.xyz b/structures_3d/HSQGMTRYSIHDAC-BQBZGAKWSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7bbac29ed7179d0e0e4c34f98359e7b9558a4388 --- /dev/null +++ b/structures_3d/HSQGMTRYSIHDAC-BQBZGAKWSA-N.xyz @@ -0,0 +1,34 @@ +32 + +N -0.871043 -1.205623 -1.440950 +C -0.879467 0.151907 -0.862086 +C -1.315962 0.138085 0.612424 +C -2.752559 -0.366756 0.865353 +C -3.808990 0.508789 0.189929 +C -3.020410 -0.424141 2.372345 +C 0.516506 0.789574 -1.052081 +O 0.734861 1.640447 -1.910828 +N 1.509011 0.275826 -0.239517 +C 2.913594 0.567128 -0.525840 +C 3.738407 0.502656 0.749826 +C 3.418855 -0.474583 -1.523450 +O 2.912764 -1.566637 -1.743140 +O 4.551949 -0.104116 -2.151777 +H -0.655805 -1.123947 -2.437456 +H -0.107888 -1.756706 -1.051359 +H -1.576716 0.769023 -1.439215 +H -1.211869 1.153103 1.019679 +H -0.626877 -0.486887 1.195917 +H -2.850282 -1.386865 0.474360 +H -3.732672 0.457590 -0.900158 +H -4.817872 0.176189 0.457576 +H -3.708259 1.556762 0.491704 +H -2.946859 0.569444 2.827586 +H -4.022606 -0.816566 2.575139 +H -2.299667 -1.080613 2.871309 +H 1.322103 -0.633741 0.164209 +H 2.989012 1.558535 -0.985318 +H 3.692574 -0.493730 1.204329 +H 4.791402 0.726416 0.549007 +H 3.369930 1.222755 1.488137 +H 4.744837 -0.843318 -2.766069 diff --git a/structures_3d/HTHMFUMPYTVPLT-UHFFFAOYSA-J.pdb b/structures_3d/HTHMFUMPYTVPLT-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..be3cc8006e7b35340e2d8ad8a0728354def0213e --- /dev/null +++ b/structures_3d/HTHMFUMPYTVPLT-UHFFFAOYSA-J.pdb @@ -0,0 +1,155 @@ +HETATM 1 NA1 UNL 1 -0.283 11.250 2.533 1.00 0.00 NA +HETATM 2 O1 UNL 1 0.428 9.961 1.141 1.00 0.00 O +HETATM 3 S1 UNL 1 1.708 9.073 1.812 1.00 0.00 S +HETATM 4 O2 UNL 1 1.760 9.281 3.298 1.00 0.00 O +HETATM 5 O3 UNL 1 2.957 9.621 1.182 1.00 0.00 O +HETATM 6 C1 UNL 1 1.481 7.369 1.426 1.00 0.00 C +HETATM 7 C2 UNL 1 0.759 6.568 2.304 1.00 0.00 C +HETATM 8 C3 UNL 1 0.573 5.231 2.015 1.00 0.00 C +HETATM 9 C4 UNL 1 1.104 4.703 0.857 1.00 0.00 C +HETATM 10 C5 UNL 1 1.810 5.480 -0.004 1.00 0.00 C +HETATM 11 C6 UNL 1 2.003 6.822 0.277 1.00 0.00 C +HETATM 12 C7 UNL 1 0.856 3.236 0.537 1.00 0.00 C +HETATM 13 C8 UNL 1 1.981 2.631 0.300 1.00 0.00 C +HETATM 14 C9 UNL 1 3.427 3.064 0.276 1.00 0.00 C +HETATM 15 C10 UNL 1 4.131 1.905 0.049 1.00 0.00 C +HETATM 16 C11 UNL 1 3.106 0.795 -0.051 1.00 0.00 C +HETATM 17 N1 UNL 1 2.106 1.356 0.089 1.00 0.00 N +HETATM 18 ZN1 UNL 1 0.185 0.192 -0.203 1.00 0.00 ZN +HETATM 19 N2 UNL 1 -0.972 1.480 0.113 1.00 0.00 N +HETATM 20 C12 UNL 1 -0.493 2.726 0.490 1.00 0.00 C +HETATM 21 C13 UNL 1 -1.594 3.573 0.730 1.00 0.00 C +HETATM 22 C14 UNL 1 -2.711 2.871 0.500 1.00 0.00 C +HETATM 23 C15 UNL 1 -2.318 1.593 0.118 1.00 0.00 C +HETATM 24 C16 UNL 1 -3.309 0.620 -0.348 1.00 0.00 C +HETATM 25 C17 UNL 1 -3.126 -0.675 -0.362 1.00 0.00 C +HETATM 26 C18 UNL 1 -3.972 -1.812 -0.788 1.00 0.00 C +HETATM 27 C19 UNL 1 -3.181 -2.855 -0.556 1.00 0.00 C +HETATM 28 C20 UNL 1 -1.889 -2.373 -0.004 1.00 0.00 C +HETATM 29 N3 UNL 1 -1.917 -1.151 0.085 1.00 0.00 N +HETATM 30 C21 UNL 1 -0.765 -3.164 0.315 1.00 0.00 C +HETATM 31 C22 UNL 1 0.457 -2.657 0.303 1.00 0.00 C +HETATM 32 N4 UNL 1 0.898 -1.428 0.045 1.00 0.00 N +HETATM 33 C23 UNL 1 2.254 -1.533 -0.064 1.00 0.00 C +HETATM 34 C24 UNL 1 3.196 -0.637 -0.118 1.00 0.00 C +HETATM 35 C25 UNL 1 4.627 -1.080 -0.331 1.00 0.00 C +HETATM 36 C26 UNL 1 5.098 -1.097 -1.630 1.00 0.00 C +HETATM 37 C27 UNL 1 6.396 -1.494 -1.881 1.00 0.00 C +HETATM 38 C28 UNL 1 7.177 -1.861 -0.812 1.00 0.00 C +HETATM 39 C29 UNL 1 6.699 -1.842 0.488 1.00 0.00 C +HETATM 40 C30 UNL 1 5.392 -1.445 0.756 1.00 0.00 C +HETATM 41 S2 UNL 1 8.829 -2.360 -1.182 1.00 0.00 S +HETATM 42 O4 UNL 1 9.677 -2.015 -0.001 1.00 0.00 O +HETATM 43 O5 UNL 1 9.325 -1.657 -2.416 1.00 0.00 O +HETATM 44 O6 UNL 1 8.854 -4.009 -1.457 1.00 0.00 O +HETATM 45 NA2 UNL 1 8.059 -4.451 -3.275 1.00 0.00 NA +HETATM 46 C31 UNL 1 2.630 -2.887 0.137 1.00 0.00 C +HETATM 47 C32 UNL 1 1.524 -3.587 0.370 1.00 0.00 C +HETATM 48 C33 UNL 1 -1.052 -4.580 0.697 1.00 0.00 C +HETATM 49 C34 UNL 1 -1.470 -4.894 1.973 1.00 0.00 C +HETATM 50 C35 UNL 1 -1.745 -6.177 2.370 1.00 0.00 C +HETATM 51 C36 UNL 1 -1.595 -7.200 1.443 1.00 0.00 C +HETATM 52 C37 UNL 1 -1.178 -6.900 0.165 1.00 0.00 C +HETATM 53 C38 UNL 1 -0.899 -5.589 -0.234 1.00 0.00 C +HETATM 54 S3 UNL 1 -1.923 -8.873 1.857 1.00 0.00 S +HETATM 55 O7 UNL 1 -2.909 -8.872 2.990 1.00 0.00 O +HETATM 56 O8 UNL 1 -2.527 -9.636 0.731 1.00 0.00 O +HETATM 57 O9 UNL 1 -0.511 -9.556 2.431 1.00 0.00 O +HETATM 58 NA3 UNL 1 -0.140 -8.959 4.356 1.00 0.00 NA +HETATM 59 C39 UNL 1 -4.624 1.035 -0.914 1.00 0.00 C +HETATM 60 C40 UNL 1 -5.562 1.722 -0.224 1.00 0.00 C +HETATM 61 C41 UNL 1 -6.733 2.086 -0.888 1.00 0.00 C +HETATM 62 C42 UNL 1 -6.926 1.749 -2.223 1.00 0.00 C +HETATM 63 C43 UNL 1 -5.962 1.051 -2.904 1.00 0.00 C +HETATM 64 C44 UNL 1 -4.804 0.692 -2.246 1.00 0.00 C +HETATM 65 S4 UNL 1 -8.419 2.225 -3.034 1.00 0.00 S +HETATM 66 O10 UNL 1 -8.096 2.293 -4.516 1.00 0.00 O +HETATM 67 O11 UNL 1 -8.907 3.526 -2.520 1.00 0.00 O +HETATM 68 O12 UNL 1 -9.534 0.995 -2.827 1.00 0.00 O +HETATM 69 NA4 UNL 1 -9.974 0.069 -4.585 1.00 0.00 NA +HETATM 70 H1 UNL 1 0.346 6.999 3.212 1.00 0.00 H +HETATM 71 H2 UNL 1 0.012 4.655 2.738 1.00 0.00 H +HETATM 72 H3 UNL 1 2.232 5.116 -0.923 1.00 0.00 H +HETATM 73 H4 UNL 1 2.562 7.480 -0.384 1.00 0.00 H +HETATM 74 H5 UNL 1 3.816 4.040 0.411 1.00 0.00 H +HETATM 75 H6 UNL 1 5.187 1.801 -0.041 1.00 0.00 H +HETATM 76 H7 UNL 1 -1.604 4.616 1.044 1.00 0.00 H +HETATM 77 H8 UNL 1 -3.706 3.292 0.608 1.00 0.00 H +HETATM 78 H9 UNL 1 -4.974 -1.786 -1.184 1.00 0.00 H +HETATM 79 H10 UNL 1 -3.495 -3.863 -0.762 1.00 0.00 H +HETATM 80 H11 UNL 1 4.431 -0.793 -2.448 1.00 0.00 H +HETATM 81 H12 UNL 1 6.743 -1.499 -2.906 1.00 0.00 H +HETATM 82 H13 UNL 1 7.366 -2.144 1.285 1.00 0.00 H +HETATM 83 H14 UNL 1 5.003 -1.425 1.767 1.00 0.00 H +HETATM 84 H15 UNL 1 3.625 -3.328 0.116 1.00 0.00 H +HETATM 85 H16 UNL 1 1.506 -4.647 0.567 1.00 0.00 H +HETATM 86 H17 UNL 1 -1.588 -4.089 2.705 1.00 0.00 H +HETATM 87 H18 UNL 1 -2.074 -6.453 3.365 1.00 0.00 H +HETATM 88 H19 UNL 1 -1.063 -7.712 -0.558 1.00 0.00 H +HETATM 89 H20 UNL 1 -0.569 -5.368 -1.253 1.00 0.00 H +HETATM 90 H21 UNL 1 -5.491 1.988 0.809 1.00 0.00 H +HETATM 91 H22 UNL 1 -7.497 2.629 -0.380 1.00 0.00 H +HETATM 92 H23 UNL 1 -6.160 0.812 -3.940 1.00 0.00 H +HETATM 93 H24 UNL 1 -4.051 0.138 -2.807 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 5 +CONECT 3 6 +CONECT 6 7 11 11 +CONECT 7 8 8 70 +CONECT 8 9 71 +CONECT 9 10 10 12 +CONECT 10 11 72 +CONECT 11 73 +CONECT 12 13 13 20 +CONECT 13 14 17 +CONECT 14 15 15 74 +CONECT 15 16 75 +CONECT 16 17 17 34 +CONECT 17 18 +CONECT 18 19 32 +CONECT 19 20 23 +CONECT 20 21 21 +CONECT 21 22 76 +CONECT 22 23 23 77 +CONECT 23 24 +CONECT 24 25 25 59 +CONECT 25 26 29 +CONECT 26 27 27 78 +CONECT 27 28 79 +CONECT 28 29 29 30 +CONECT 30 31 31 48 +CONECT 31 32 47 +CONECT 32 33 +CONECT 33 34 34 46 +CONECT 34 35 +CONECT 35 36 40 40 +CONECT 36 37 37 80 +CONECT 37 38 81 +CONECT 38 39 39 41 +CONECT 39 40 82 +CONECT 40 83 +CONECT 41 42 42 43 43 +CONECT 41 44 +CONECT 44 45 +CONECT 46 47 47 84 +CONECT 47 85 +CONECT 48 49 53 53 +CONECT 49 50 50 86 +CONECT 50 51 87 +CONECT 51 52 52 54 +CONECT 52 53 88 +CONECT 53 89 +CONECT 54 55 55 56 56 +CONECT 54 57 +CONECT 57 58 +CONECT 59 60 64 64 +CONECT 60 61 61 90 +CONECT 61 62 91 +CONECT 62 63 63 65 +CONECT 63 64 92 +CONECT 64 93 +CONECT 65 66 66 67 67 +CONECT 65 68 +CONECT 68 69 +END diff --git a/structures_3d/HTHMFUMPYTVPLT-UHFFFAOYSA-J.sdf b/structures_3d/HTHMFUMPYTVPLT-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4d450eca30ce805496ef0f362e7198c399c8cc1d --- /dev/null +++ b/structures_3d/HTHMFUMPYTVPLT-UHFFFAOYSA-J.sdf @@ -0,0 +1,208 @@ + + RDKit 3D + + 0 0 0 0 0 0 0 0 0 0999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 93 103 0 0 0 +M V30 BEGIN ATOM +M V30 1 Na -0.282875 11.249668 2.532961 0 VAL=1 +M V30 2 O 0.428159 9.960884 1.140550 0 +M V30 3 S 1.708120 9.073462 1.811569 0 +M V30 4 O 1.760065 9.281440 3.298126 0 +M V30 5 O 2.956940 9.620890 1.181520 0 +M V30 6 C 1.481106 7.369442 1.426301 0 +M V30 7 C 0.758846 6.568252 2.304177 0 +M V30 8 C 0.572642 5.231269 2.014585 0 +M V30 9 C 1.104178 4.703208 0.857392 0 +M V30 10 C 1.809899 5.479951 -0.003685 0 +M V30 11 C 2.003003 6.822065 0.277408 0 +M V30 12 C 0.855815 3.235822 0.537102 0 +M V30 13 C 1.980603 2.630787 0.300432 0 +M V30 14 C 3.427335 3.064431 0.276118 0 +M V30 15 C 4.131042 1.905254 0.048965 0 +M V30 16 C 3.106201 0.794946 -0.051492 0 +M V30 17 N 2.106492 1.355905 0.088776 0 +M V30 18 Zn 0.184740 0.191714 -0.202979 0 VAL=3 +M V30 19 N -0.971532 1.479592 0.113050 0 +M V30 20 C -0.492820 2.726204 0.490009 0 +M V30 21 C -1.593538 3.573047 0.730067 0 +M V30 22 C -2.711300 2.871065 0.499701 0 +M V30 23 C -2.318067 1.592704 0.117839 0 +M V30 24 C -3.308708 0.620310 -0.348166 0 +M V30 25 C -3.126109 -0.674514 -0.362463 0 +M V30 26 C -3.971781 -1.812429 -0.787925 0 +M V30 27 C -3.181372 -2.854566 -0.555895 0 +M V30 28 C -1.889142 -2.373423 -0.003801 0 +M V30 29 N -1.917377 -1.151022 0.085336 0 +M V30 30 C -0.765232 -3.164067 0.314926 0 +M V30 31 C 0.456678 -2.656618 0.303221 0 +M V30 32 N 0.897699 -1.428173 0.044918 0 +M V30 33 C 2.253758 -1.533356 -0.064468 0 +M V30 34 C 3.196055 -0.637475 -0.117844 0 +M V30 35 C 4.626530 -1.080360 -0.331381 0 +M V30 36 C 5.097580 -1.096764 -1.629845 0 +M V30 37 C 6.395887 -1.493559 -1.880698 0 +M V30 38 C 7.176806 -1.860978 -0.812433 0 +M V30 39 C 6.698567 -1.842378 0.487781 0 +M V30 40 C 5.392356 -1.444930 0.756430 0 +M V30 41 S 8.828598 -2.360282 -1.182403 0 +M V30 42 O 9.676651 -2.015084 -0.000943 0 +M V30 43 O 9.324634 -1.656603 -2.416052 0 +M V30 44 O 8.854435 -4.009126 -1.456947 0 +M V30 45 Na 8.058619 -4.450967 -3.275406 0 VAL=1 +M V30 46 C 2.629871 -2.886905 0.137182 0 +M V30 47 C 1.523936 -3.586574 0.369732 0 +M V30 48 C -1.051935 -4.579830 0.697266 0 +M V30 49 C -1.469637 -4.894472 1.972716 0 +M V30 50 C -1.744910 -6.176745 2.369772 0 +M V30 51 C -1.594957 -7.199665 1.443182 0 +M V30 52 C -1.178403 -6.900209 0.165123 0 +M V30 53 C -0.898944 -5.589201 -0.234115 0 +M V30 54 S -1.923277 -8.872529 1.856528 0 +M V30 55 O -2.908966 -8.871643 2.990243 0 +M V30 56 O -2.526640 -9.636167 0.731497 0 +M V30 57 O -0.511499 -9.555741 2.430791 0 +M V30 58 Na -0.139851 -8.958923 4.356130 0 VAL=1 +M V30 59 C -4.623608 1.035389 -0.914452 0 +M V30 60 C -5.561582 1.721688 -0.224321 0 +M V30 61 C -6.733207 2.086144 -0.888212 0 +M V30 62 C -6.926128 1.748918 -2.222678 0 +M V30 63 C -5.961926 1.051091 -2.903725 0 +M V30 64 C -4.803992 0.692263 -2.245709 0 +M V30 65 S -8.419208 2.225289 -3.033877 0 +M V30 66 O -8.095962 2.292628 -4.516434 0 +M V30 67 O -8.907273 3.526374 -2.520428 0 +M V30 68 O -9.534297 0.994915 -2.826862 0 +M V30 69 Na -9.974453 0.068663 -4.584755 0 VAL=1 +M V30 70 H 0.345798 6.999209 3.211814 0 +M V30 71 H 0.012331 4.655065 2.738278 0 +M V30 72 H 2.231828 5.115740 -0.923320 0 +M V30 73 H 2.562200 7.480146 -0.384181 0 +M V30 74 H 3.816215 4.040057 0.410515 0 +M V30 75 H 5.186654 1.800807 -0.041091 0 +M V30 76 H -1.604111 4.616055 1.044476 0 +M V30 77 H -3.705654 3.291947 0.608415 0 +M V30 78 H -4.973588 -1.785956 -1.183897 0 +M V30 79 H -3.494694 -3.862744 -0.761915 0 +M V30 80 H 4.430565 -0.792515 -2.447867 0 +M V30 81 H 6.743289 -1.498770 -2.905832 0 +M V30 82 H 7.365617 -2.143911 1.284641 0 +M V30 83 H 5.003041 -1.424949 1.767355 0 +M V30 84 H 3.625221 -3.327949 0.116269 0 +M V30 85 H 1.505811 -4.647498 0.566920 0 +M V30 86 H -1.588351 -4.088873 2.705149 0 +M V30 87 H -2.074351 -6.452818 3.364550 0 +M V30 88 H -1.063242 -7.712237 -0.558356 0 +M V30 89 H -0.568794 -5.367932 -1.253280 0 +M V30 90 H -5.491273 1.987931 0.808838 0 +M V30 91 H -7.496993 2.628542 -0.379637 0 +M V30 92 H -6.160226 0.812493 -3.940300 0 +M V30 93 H -4.050628 0.137759 -2.806570 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 2 3 4 +M V30 4 2 3 5 +M V30 5 1 3 6 +M V30 6 1 6 7 +M V30 7 2 7 8 +M V30 8 1 8 9 +M V30 9 2 9 10 +M V30 10 1 10 11 +M V30 11 1 9 12 +M V30 12 2 12 13 CFG=2 +M V30 13 1 13 14 +M V30 14 2 14 15 +M V30 15 1 15 16 +M V30 16 2 16 17 +M V30 17 9 17 18 +M V30 18 1 18 19 +M V30 19 1 19 20 +M V30 20 2 20 21 +M V30 21 1 21 22 +M V30 22 2 22 23 +M V30 23 1 23 24 +M V30 24 2 24 25 +M V30 25 1 25 26 +M V30 26 2 26 27 +M V30 27 1 27 28 +M V30 28 2 28 29 +M V30 29 1 28 30 +M V30 30 2 30 31 +M V30 31 1 31 32 +M V30 32 1 32 33 +M V30 33 2 33 34 CFG=2 +M V30 34 1 34 35 +M V30 35 1 35 36 +M V30 36 2 36 37 +M V30 37 1 37 38 +M V30 38 2 38 39 +M V30 39 1 39 40 +M V30 40 1 38 41 +M V30 41 2 41 42 +M V30 42 2 41 43 +M V30 43 1 41 44 +M V30 44 1 44 45 +M V30 45 1 33 46 +M V30 46 2 46 47 +M V30 47 1 30 48 +M V30 48 1 48 49 +M V30 49 2 49 50 +M V30 50 1 50 51 +M V30 51 2 51 52 +M V30 52 1 52 53 +M V30 53 1 51 54 +M V30 54 2 54 55 +M V30 55 2 54 56 +M V30 56 1 54 57 +M V30 57 1 57 58 +M V30 58 1 24 59 +M V30 59 1 59 60 +M V30 60 2 60 61 +M V30 61 1 61 62 +M V30 62 2 62 63 +M V30 63 1 63 64 +M V30 64 1 62 65 +M V30 65 2 65 66 +M V30 66 2 65 67 +M V30 67 1 65 68 +M V30 68 1 68 69 +M V30 69 2 11 6 +M V30 70 1 20 12 +M V30 71 1 29 25 +M V30 72 1 47 31 +M V30 73 2 53 48 +M V30 74 2 64 59 +M V30 75 1 17 13 +M V30 76 1 32 18 +M V30 77 2 40 35 +M V30 78 1 34 16 +M V30 79 1 23 19 +M V30 80 1 7 70 +M V30 81 1 8 71 +M V30 82 1 10 72 +M V30 83 1 11 73 +M V30 84 1 14 74 +M V30 85 1 15 75 +M V30 86 1 21 76 +M V30 87 1 22 77 +M V30 88 1 26 78 +M V30 89 1 27 79 +M V30 90 1 36 80 +M V30 91 1 37 81 +M V30 92 1 39 82 +M V30 93 1 40 83 +M V30 94 1 46 84 +M V30 95 1 47 85 +M V30 96 1 49 86 +M V30 97 1 50 87 +M V30 98 1 52 88 +M V30 99 1 53 89 +M V30 100 1 60 90 +M V30 101 1 61 91 +M V30 102 1 63 92 +M V30 103 1 64 93 +M V30 END BOND +M V30 END CTAB +M END diff --git a/structures_3d/HTHMFUMPYTVPLT-UHFFFAOYSA-J.xyz b/structures_3d/HTHMFUMPYTVPLT-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0395222ff131d12f68a51933d042d9e55a0b5dc2 --- /dev/null +++ b/structures_3d/HTHMFUMPYTVPLT-UHFFFAOYSA-J.xyz @@ -0,0 +1,95 @@ +93 + +Na -0.282875 11.249668 2.532961 +O 0.428159 9.960884 1.140550 +S 1.708120 9.073462 1.811569 +O 1.760065 9.281440 3.298126 +O 2.956940 9.620890 1.181520 +C 1.481106 7.369442 1.426301 +C 0.758846 6.568252 2.304177 +C 0.572642 5.231269 2.014585 +C 1.104178 4.703208 0.857392 +C 1.809899 5.479951 -0.003685 +C 2.003003 6.822065 0.277408 +C 0.855815 3.235822 0.537102 +C 1.980603 2.630787 0.300432 +C 3.427335 3.064431 0.276118 +C 4.131042 1.905254 0.048965 +C 3.106201 0.794946 -0.051492 +N 2.106492 1.355905 0.088776 +Zn 0.184740 0.191714 -0.202979 +N -0.971532 1.479592 0.113050 +C -0.492820 2.726204 0.490009 +C -1.593538 3.573047 0.730067 +C -2.711300 2.871065 0.499701 +C -2.318067 1.592704 0.117839 +C -3.308708 0.620310 -0.348166 +C -3.126109 -0.674514 -0.362463 +C -3.971781 -1.812429 -0.787925 +C -3.181372 -2.854566 -0.555895 +C -1.889142 -2.373423 -0.003801 +N -1.917377 -1.151022 0.085336 +C -0.765232 -3.164067 0.314926 +C 0.456678 -2.656618 0.303221 +N 0.897699 -1.428173 0.044918 +C 2.253758 -1.533356 -0.064468 +C 3.196055 -0.637475 -0.117844 +C 4.626530 -1.080360 -0.331381 +C 5.097580 -1.096764 -1.629845 +C 6.395887 -1.493559 -1.880698 +C 7.176806 -1.860978 -0.812433 +C 6.698567 -1.842378 0.487781 +C 5.392356 -1.444930 0.756430 +S 8.828598 -2.360282 -1.182403 +O 9.676651 -2.015084 -0.000943 +O 9.324634 -1.656603 -2.416052 +O 8.854435 -4.009126 -1.456947 +Na 8.058619 -4.450967 -3.275406 +C 2.629871 -2.886905 0.137182 +C 1.523936 -3.586574 0.369732 +C -1.051935 -4.579830 0.697266 +C -1.469637 -4.894472 1.972716 +C -1.744910 -6.176745 2.369772 +C -1.594957 -7.199665 1.443182 +C -1.178403 -6.900209 0.165123 +C -0.898944 -5.589201 -0.234115 +S -1.923277 -8.872529 1.856528 +O -2.908966 -8.871643 2.990243 +O -2.526640 -9.636167 0.731497 +O -0.511499 -9.555741 2.430791 +Na -0.139851 -8.958923 4.356130 +C -4.623608 1.035389 -0.914452 +C -5.561582 1.721688 -0.224321 +C -6.733207 2.086144 -0.888212 +C -6.926128 1.748918 -2.222678 +C -5.961926 1.051091 -2.903725 +C -4.803992 0.692263 -2.245709 +S -8.419208 2.225289 -3.033877 +O -8.095962 2.292628 -4.516434 +O -8.907273 3.526374 -2.520428 +O -9.534297 0.994915 -2.826862 +Na -9.974453 0.068663 -4.584755 +H 0.345798 6.999209 3.211814 +H 0.012331 4.655065 2.738278 +H 2.231828 5.115740 -0.923320 +H 2.562200 7.480146 -0.384181 +H 3.816215 4.040057 0.410515 +H 5.186654 1.800807 -0.041091 +H -1.604111 4.616055 1.044476 +H -3.705654 3.291947 0.608415 +H -4.973588 -1.785956 -1.183897 +H -3.494694 -3.862744 -0.761915 +H 4.430565 -0.792515 -2.447867 +H 6.743289 -1.498770 -2.905832 +H 7.365617 -2.143911 1.284641 +H 5.003041 -1.424949 1.767355 +H 3.625221 -3.327949 0.116269 +H 1.505811 -4.647498 0.566920 +H -1.588351 -4.088873 2.705149 +H -2.074351 -6.452818 3.364550 +H -1.063242 -7.712237 -0.558356 +H -0.568794 -5.367932 -1.253280 +H -5.491273 1.987931 0.808838 +H -7.496993 2.628542 -0.379637 +H -6.160226 0.812493 -3.940300 +H -4.050628 0.137759 -2.806570 diff --git a/structures_3d/HTSABYAWKQAHBT-UHFFFAOYSA-N.pdb b/structures_3d/HTSABYAWKQAHBT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f472538004849e9947cb2a63bff0f352a2672b95 --- /dev/null +++ b/structures_3d/HTSABYAWKQAHBT-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 2.443 0.499 -0.375 1.00 0.00 C +HETATM 2 C2 UNL 1 1.098 0.152 0.260 1.00 0.00 C +HETATM 3 C3 UNL 1 0.652 -1.259 -0.150 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.716 -1.612 0.429 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.768 -0.573 0.057 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.333 0.834 0.462 1.00 0.00 C +HETATM 7 C7 UNL 1 0.035 1.190 -0.119 1.00 0.00 C +HETATM 8 O1 UNL 1 -2.301 1.779 0.018 1.00 0.00 O +HETATM 9 H1 UNL 1 3.210 -0.224 -0.078 1.00 0.00 H +HETATM 10 H2 UNL 1 2.777 1.492 -0.057 1.00 0.00 H +HETATM 11 H3 UNL 1 2.380 0.496 -1.468 1.00 0.00 H +HETATM 12 H4 UNL 1 1.225 0.170 1.351 1.00 0.00 H +HETATM 13 H5 UNL 1 0.610 -1.333 -1.244 1.00 0.00 H +HETATM 14 H6 UNL 1 1.389 -1.997 0.190 1.00 0.00 H +HETATM 15 H7 UNL 1 -1.027 -2.598 0.065 1.00 0.00 H +HETATM 16 H8 UNL 1 -0.643 -1.684 1.521 1.00 0.00 H +HETATM 17 H9 UNL 1 -2.725 -0.817 0.535 1.00 0.00 H +HETATM 18 H10 UNL 1 -1.959 -0.607 -1.023 1.00 0.00 H +HETATM 19 H11 UNL 1 -1.293 0.903 1.556 1.00 0.00 H +HETATM 20 H12 UNL 1 0.332 2.186 0.234 1.00 0.00 H +HETATM 21 H13 UNL 1 -0.040 1.276 -1.211 1.00 0.00 H +HETATM 22 H14 UNL 1 -2.346 1.728 -0.952 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 7 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 8 19 +CONECT 7 20 21 +CONECT 8 22 +END diff --git a/structures_3d/HTSABYAWKQAHBT-UHFFFAOYSA-N.sdf b/structures_3d/HTSABYAWKQAHBT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6e7b3ac227946b90b9e70b76bbb67a9e7f4f3746 --- /dev/null +++ b/structures_3d/HTSABYAWKQAHBT-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 2.4428 0.4987 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0978 0.1515 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6524 -1.2593 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7164 -1.6122 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7679 -0.5730 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3332 0.8341 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0352 1.1903 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3012 1.7789 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2102 -0.2240 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7772 1.4919 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3800 0.4964 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2253 0.1699 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6101 -1.3334 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3890 -1.9971 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0273 -2.5979 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6430 -1.6836 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7245 -0.8169 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9587 -0.6070 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2930 0.9026 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3316 2.1862 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0400 1.2758 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3462 1.7282 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 7 2 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 + 8 22 1 0 +M END diff --git a/structures_3d/HTSABYAWKQAHBT-UHFFFAOYSA-N.xyz b/structures_3d/HTSABYAWKQAHBT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5d5b6d53da6df7e6079c62448c0661d8d41840a8 --- /dev/null +++ b/structures_3d/HTSABYAWKQAHBT-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C 2.442796 0.498726 -0.374892 +C 1.097779 0.151506 0.260247 +C 0.652381 -1.259288 -0.150047 +C -0.716391 -1.612221 0.428965 +C -1.767946 -0.572972 0.057479 +C -1.333170 0.834085 0.462326 +C 0.035234 1.190261 -0.118872 +O -2.301159 1.778884 0.018142 +H 3.210161 -0.224013 -0.078259 +H 2.777195 1.491878 -0.057037 +H 2.379959 0.496381 -1.468381 +H 1.225303 0.169912 1.350873 +H 0.610057 -1.333390 -1.244350 +H 1.389006 -1.997150 0.189574 +H -1.027261 -2.597902 0.064845 +H -0.642999 -1.683572 1.521114 +H -2.724544 -0.816888 0.534947 +H -1.958722 -0.607025 -1.023084 +H -1.293040 0.902627 1.555658 +H 0.331589 2.186157 0.234057 +H -0.040018 1.275803 -1.211380 +H -2.346210 1.728198 -0.951924 diff --git a/structures_3d/HTSQWLLKIZBMEO-UHFFFAOYSA-N.pdb b/structures_3d/HTSQWLLKIZBMEO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bab2336e53116caa4d200dc0c2f3034d108ef023 --- /dev/null +++ b/structures_3d/HTSQWLLKIZBMEO-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 -1.572 -0.370 -0.653 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.119 -1.375 0.416 1.00 0.00 C +HETATM 3 N1 UNL 1 0.224 -1.249 0.978 1.00 0.00 N +HETATM 4 C3 UNL 1 1.264 -1.019 -0.015 1.00 0.00 C +HETATM 5 C4 UNL 1 1.874 0.374 0.137 1.00 0.00 C +HETATM 6 C5 UNL 1 0.892 1.525 0.380 1.00 0.00 C +HETATM 7 N2 UNL 1 -0.127 1.706 -0.650 1.00 0.00 N +HETATM 8 C6 UNL 1 -1.419 1.112 -0.303 1.00 0.00 C +HETATM 9 H1 UNL 1 -1.090 -0.583 -1.615 1.00 0.00 H +HETATM 10 H2 UNL 1 -2.640 -0.559 -0.828 1.00 0.00 H +HETATM 11 H3 UNL 1 -1.226 -2.383 -0.006 1.00 0.00 H +HETATM 12 H4 UNL 1 -1.824 -1.324 1.254 1.00 0.00 H +HETATM 13 H5 UNL 1 0.437 -2.087 1.519 1.00 0.00 H +HETATM 14 H6 UNL 1 2.063 -1.756 0.135 1.00 0.00 H +HETATM 15 H7 UNL 1 0.925 -1.183 -1.043 1.00 0.00 H +HETATM 16 H8 UNL 1 2.578 0.358 0.980 1.00 0.00 H +HETATM 17 H9 UNL 1 2.476 0.589 -0.755 1.00 0.00 H +HETATM 18 H10 UNL 1 1.486 2.448 0.398 1.00 0.00 H +HETATM 19 H11 UNL 1 0.452 1.455 1.382 1.00 0.00 H +HETATM 20 H12 UNL 1 0.201 1.361 -1.549 1.00 0.00 H +HETATM 21 H13 UNL 1 -1.695 1.306 0.740 1.00 0.00 H +HETATM 22 H14 UNL 1 -2.160 1.656 -0.902 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 +CONECT 4 5 14 15 +CONECT 5 6 16 17 +CONECT 6 7 18 19 +CONECT 7 8 20 +CONECT 8 21 22 +END diff --git a/structures_3d/HTSQWLLKIZBMEO-UHFFFAOYSA-N.sdf b/structures_3d/HTSQWLLKIZBMEO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d8b0dd0cf088be427b4559ff15d6a8a5b4c08540 --- /dev/null +++ b/structures_3d/HTSQWLLKIZBMEO-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -1.5722 -0.3701 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1185 -1.3752 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2245 -1.2494 0.9777 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2641 -1.0189 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8738 0.3735 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8923 1.5251 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1271 1.7058 -0.6497 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4194 1.1115 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0895 -0.5826 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6403 -0.5591 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2259 -2.3828 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8241 -1.3236 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4374 -2.0874 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0632 -1.7558 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9248 -1.1831 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5776 0.3575 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4760 0.5892 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4855 2.4480 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4524 1.4553 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2007 1.3606 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6948 1.3056 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1605 1.6560 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 1 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 7 20 1 0 + 8 21 1 0 + 8 22 1 0 +M END diff --git a/structures_3d/HTSQWLLKIZBMEO-UHFFFAOYSA-N.xyz b/structures_3d/HTSQWLLKIZBMEO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c8c094e3d56d8e35caa1c5fa51b94d17f3f08f5f --- /dev/null +++ b/structures_3d/HTSQWLLKIZBMEO-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C -1.572206 -0.370073 -0.652976 +C -1.118510 -1.375229 0.416176 +N 0.224472 -1.249421 0.977706 +C 1.264071 -1.018924 -0.015309 +C 1.873822 0.373540 0.137061 +C 0.892255 1.525119 0.379513 +N -0.127050 1.705757 -0.649744 +C -1.419433 1.111540 -0.303344 +H -1.089521 -0.582593 -1.614604 +H -2.640345 -0.559138 -0.828160 +H -1.225903 -2.382798 -0.005513 +H -1.824064 -1.323554 1.254171 +H 0.437408 -2.087447 1.518620 +H 2.063240 -1.755830 0.135299 +H 0.924825 -1.183055 -1.043413 +H 2.577588 0.357514 0.980033 +H 2.476028 0.589204 -0.754806 +H 1.485539 2.447956 0.397850 +H 0.452407 1.455260 1.382064 +H 0.200684 1.360552 -1.548732 +H -1.694840 1.305583 0.740245 +H -2.160467 1.656037 -0.902135 diff --git a/structures_3d/HTWIZMNMTWYQRN-UHFFFAOYSA-N.pdb b/structures_3d/HTWIZMNMTWYQRN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d395876e0b6cea520766375aa6f661cbb4c9f480 --- /dev/null +++ b/structures_3d/HTWIZMNMTWYQRN-UHFFFAOYSA-N.pdb @@ -0,0 +1,20 @@ +HETATM 1 C1 UNL 1 1.893 -0.309 0.225 1.00 0.00 C +HETATM 2 C2 UNL 1 0.683 0.338 -0.421 1.00 0.00 C +HETATM 3 O1 UNL 1 -0.054 1.065 0.571 1.00 0.00 O +HETATM 4 C3 UNL 1 -1.417 0.740 0.301 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.335 -0.671 -0.213 1.00 0.00 C +HETATM 6 O2 UNL 1 -0.152 -0.667 -1.012 1.00 0.00 O +HETATM 7 H1 UNL 1 1.584 -1.003 1.015 1.00 0.00 H +HETATM 8 H2 UNL 1 2.467 -0.883 -0.509 1.00 0.00 H +HETATM 9 H3 UNL 1 2.540 0.444 0.686 1.00 0.00 H +HETATM 10 H4 UNL 1 0.996 1.033 -1.208 1.00 0.00 H +HETATM 11 H5 UNL 1 -2.026 0.840 1.203 1.00 0.00 H +HETATM 12 H6 UNL 1 -1.787 1.429 -0.466 1.00 0.00 H +HETATM 13 H7 UNL 1 -2.203 -0.968 -0.806 1.00 0.00 H +HETATM 14 H8 UNL 1 -1.190 -1.388 0.603 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 6 10 +CONECT 3 4 +CONECT 4 5 11 12 +CONECT 5 6 13 14 +END diff --git a/structures_3d/HTWIZMNMTWYQRN-UHFFFAOYSA-N.sdf b/structures_3d/HTWIZMNMTWYQRN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..df4da0fdffe0d90ace3158517aee44777647dea7 --- /dev/null +++ b/structures_3d/HTWIZMNMTWYQRN-UHFFFAOYSA-N.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 1.8928 -0.3090 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.3383 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0543 1.0651 0.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4166 0.7402 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3349 -0.6711 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1522 -0.6667 -1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5843 -1.0029 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4674 -0.8827 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5399 0.4438 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9955 1.0327 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0255 0.8397 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7865 1.4290 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2027 -0.9685 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1900 -1.3882 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 2 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 +M END diff --git a/structures_3d/HTWIZMNMTWYQRN-UHFFFAOYSA-N.xyz b/structures_3d/HTWIZMNMTWYQRN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f661d36b3fec3c80459c073e19ce6de74df659eb --- /dev/null +++ b/structures_3d/HTWIZMNMTWYQRN-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C 1.892770 -0.308973 0.225089 +C 0.682753 0.338285 -0.420645 +O -0.054284 1.065143 0.571009 +C -1.416567 0.740234 0.301378 +C -1.334904 -0.671057 -0.212672 +O -0.152176 -0.666683 -1.011696 +H 1.584322 -1.002919 1.015028 +H 2.467383 -0.882661 -0.508552 +H 2.539936 0.443845 0.685563 +H 0.995549 1.032732 -1.207718 +H -2.025535 0.839727 1.203160 +H -1.786532 1.428978 -0.465979 +H -2.202699 -0.968460 -0.806394 +H -1.190015 -1.388192 0.602561 diff --git a/structures_3d/HVPFXCBJHIIJGS-LURJTMIESA-N.pdb b/structures_3d/HVPFXCBJHIIJGS-LURJTMIESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..18c1cea5e445a4231524762ab86d882381741d5f --- /dev/null +++ b/structures_3d/HVPFXCBJHIIJGS-LURJTMIESA-N.pdb @@ -0,0 +1,46 @@ +HETATM 1 C1 UNL 1 2.809 1.441 -1.339 1.00 0.00 C +HETATM 2 N1 UNL 1 2.149 0.171 -1.574 1.00 0.00 N +HETATM 3 C2 UNL 1 1.953 -0.697 -0.536 1.00 0.00 C +HETATM 4 N2 UNL 1 2.819 -1.361 0.140 1.00 0.00 N +HETATM 5 C3 UNL 1 4.218 -1.283 -0.242 1.00 0.00 C +HETATM 6 N3 UNL 1 0.614 -0.804 -0.291 1.00 0.00 N +HETATM 7 C4 UNL 1 0.107 -1.556 0.843 1.00 0.00 C +HETATM 8 C5 UNL 1 -1.418 -1.445 0.896 1.00 0.00 C +HETATM 9 C6 UNL 1 -1.894 -0.094 1.462 1.00 0.00 C +HETATM 10 C7 UNL 1 -3.032 0.518 0.635 1.00 0.00 C +HETATM 11 C8 UNL 1 -2.508 1.120 -0.680 1.00 0.00 C +HETATM 12 O1 UNL 1 -1.376 1.044 -1.135 1.00 0.00 O +HETATM 13 O2 UNL 1 -3.476 1.777 -1.361 1.00 0.00 O +HETATM 14 N4 UNL 1 -3.684 1.586 1.422 1.00 0.00 N +HETATM 15 H1 UNL 1 2.252 2.034 -0.607 1.00 0.00 H +HETATM 16 H2 UNL 1 2.851 2.008 -2.274 1.00 0.00 H +HETATM 17 H3 UNL 1 3.834 1.310 -0.984 1.00 0.00 H +HETATM 18 H4 UNL 1 1.291 0.305 -2.097 1.00 0.00 H +HETATM 19 H5 UNL 1 4.367 -1.157 -1.320 1.00 0.00 H +HETATM 20 H6 UNL 1 4.719 -0.473 0.296 1.00 0.00 H +HETATM 21 H7 UNL 1 4.713 -2.218 0.037 1.00 0.00 H +HETATM 22 H8 UNL 1 0.068 0.022 -0.528 1.00 0.00 H +HETATM 23 H9 UNL 1 0.548 -1.195 1.779 1.00 0.00 H +HETATM 24 H10 UNL 1 0.381 -2.610 0.724 1.00 0.00 H +HETATM 25 H11 UNL 1 -1.802 -2.240 1.547 1.00 0.00 H +HETATM 26 H12 UNL 1 -1.836 -1.632 -0.101 1.00 0.00 H +HETATM 27 H13 UNL 1 -2.234 -0.269 2.491 1.00 0.00 H +HETATM 28 H14 UNL 1 -1.062 0.619 1.532 1.00 0.00 H +HETATM 29 H15 UNL 1 -3.775 -0.248 0.384 1.00 0.00 H +HETATM 30 H16 UNL 1 -3.017 2.132 -2.151 1.00 0.00 H +HETATM 31 H17 UNL 1 -4.186 1.170 2.205 1.00 0.00 H +HETATM 32 H18 UNL 1 -4.392 2.025 0.828 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 18 +CONECT 3 4 4 6 +CONECT 4 5 +CONECT 5 19 20 21 +CONECT 6 7 22 +CONECT 7 8 23 24 +CONECT 8 9 25 26 +CONECT 9 10 27 28 +CONECT 10 11 14 29 +CONECT 11 12 12 13 +CONECT 13 30 +CONECT 14 31 32 +END diff --git a/structures_3d/HVPFXCBJHIIJGS-LURJTMIESA-N.sdf b/structures_3d/HVPFXCBJHIIJGS-LURJTMIESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..60ccf7e857e22edfd92d4bd83aacf01469595649 --- /dev/null +++ b/structures_3d/HVPFXCBJHIIJGS-LURJTMIESA-N.sdf @@ -0,0 +1,68 @@ + + RDKit 3D + + 32 31 0 0 0 0 0 0 0 0999 V2000 + 2.8091 1.4409 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1493 0.1713 -1.5739 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9526 -0.6971 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8188 -1.3609 0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2178 -1.2829 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6145 -0.8038 -0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1069 -1.5556 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4181 -1.4453 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8938 -0.0941 1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0322 0.5179 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5079 1.1201 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3759 1.0436 -1.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4762 1.7774 -1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6840 1.5862 1.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2524 2.0340 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8507 2.0080 -2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8339 1.3099 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2906 0.3052 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3671 -1.1566 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7189 -0.4731 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7134 -2.2185 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0676 0.0221 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5478 -1.1947 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3812 -2.6102 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8025 -2.2403 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8361 -1.6321 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2339 -0.2690 2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0618 0.6188 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7752 -0.2478 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0174 2.1319 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1856 1.1699 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3919 2.0247 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 3 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 10 14 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 2 18 1 0 + 5 19 1 0 + 5 20 1 0 + 5 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 9 27 1 0 + 9 28 1 0 + 10 29 1 0 + 13 30 1 0 + 14 31 1 0 + 14 32 1 0 +M END diff --git a/structures_3d/HVPFXCBJHIIJGS-LURJTMIESA-N.xyz b/structures_3d/HVPFXCBJHIIJGS-LURJTMIESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4fa5133a4cb85e409096c92127dd826eb507e597 --- /dev/null +++ b/structures_3d/HVPFXCBJHIIJGS-LURJTMIESA-N.xyz @@ -0,0 +1,34 @@ +32 + +C 2.809089 1.440858 -1.339267 +N 2.149273 0.171279 -1.573894 +C 1.952621 -0.697092 -0.536217 +N 2.818796 -1.360910 0.139969 +C 4.217791 -1.282857 -0.242427 +N 0.614451 -0.803828 -0.291476 +C 0.106857 -1.555606 0.842853 +C -1.418054 -1.445254 0.895595 +C -1.893811 -0.094102 1.461632 +C -3.032196 0.517948 0.635389 +C -2.507860 1.120051 -0.679909 +O -1.375944 1.043623 -1.134781 +O -3.476160 1.777424 -1.361187 +N -3.683975 1.586228 1.422034 +H 2.252413 2.034000 -0.606981 +H 2.850723 2.007965 -2.274162 +H 3.833855 1.309892 -0.984196 +H 1.290610 0.305232 -2.096595 +H 4.367099 -1.156606 -1.319662 +H 4.718944 -0.473052 0.296212 +H 4.713421 -2.218494 0.036540 +H 0.067603 0.022064 -0.527966 +H 0.547770 -1.194673 1.779409 +H 0.381221 -2.610212 0.724292 +H -1.802474 -2.240285 1.546656 +H -1.836114 -1.632071 -0.101114 +H -2.233945 -0.268991 2.491414 +H -1.061786 0.618794 1.532083 +H -3.775239 -0.247823 0.383701 +H -3.017414 2.131871 -2.150718 +H -4.185626 1.169922 2.204985 +H -4.391939 2.024704 0.827787 diff --git a/structures_3d/HVRUZEIOOAFDET-UHFFFAOYSA-N.pdb b/structures_3d/HVRUZEIOOAFDET-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..72a3012adf8e85bfdaf9c6ea0683ee521f68eed0 --- /dev/null +++ b/structures_3d/HVRUZEIOOAFDET-UHFFFAOYSA-N.pdb @@ -0,0 +1,105 @@ +HETATM 1 C1 UNL 1 -5.545 1.651 -3.100 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.890 0.695 -1.957 1.00 0.00 C +HETATM 3 C3 UNL 1 -5.826 1.378 -0.578 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.460 1.970 -0.193 1.00 0.00 C +HETATM 5 C5 UNL 1 -4.429 2.523 1.242 1.00 0.00 C +HETATM 6 O1 UNL 1 -3.467 2.486 2.001 1.00 0.00 O +HETATM 7 O2 UNL 1 -5.559 3.161 1.610 1.00 0.00 O +HETATM 8 N1 UNL 1 -3.307 1.077 -0.335 1.00 0.00 N +HETATM 9 C6 UNL 1 -3.264 -0.173 0.265 1.00 0.00 C +HETATM 10 O3 UNL 1 -4.261 -0.803 0.597 1.00 0.00 O +HETATM 11 C7 UNL 1 -1.828 -0.703 0.430 1.00 0.00 C +HETATM 12 N2 UNL 1 -1.053 0.373 1.072 1.00 0.00 N +HETATM 13 C8 UNL 1 0.282 0.563 0.795 1.00 0.00 C +HETATM 14 O4 UNL 1 0.842 0.078 -0.189 1.00 0.00 O +HETATM 15 C9 UNL 1 1.029 1.443 1.811 1.00 0.00 C +HETATM 16 N3 UNL 1 2.453 1.264 1.580 1.00 0.00 N +HETATM 17 C10 UNL 1 3.387 1.368 2.583 1.00 0.00 C +HETATM 18 O5 UNL 1 3.118 1.795 3.702 1.00 0.00 O +HETATM 19 C11 UNL 1 4.812 0.977 2.170 1.00 0.00 C +HETATM 20 N4 UNL 1 4.869 0.372 0.847 1.00 0.00 N +HETATM 21 C12 UNL 1 4.948 -0.988 0.648 1.00 0.00 C +HETATM 22 O6 UNL 1 5.003 -1.795 1.571 1.00 0.00 O +HETATM 23 C13 UNL 1 4.940 -1.421 -0.834 1.00 0.00 C +HETATM 24 C14 UNL 1 6.093 -0.723 -1.596 1.00 0.00 C +HETATM 25 O7 UNL 1 5.832 0.692 -1.697 1.00 0.00 O +HETATM 26 C15 UNL 1 6.279 -1.277 -3.004 1.00 0.00 C +HETATM 27 N5 UNL 1 3.624 -1.129 -1.437 1.00 0.00 N +HETATM 28 C16 UNL 1 0.626 2.904 1.670 1.00 0.00 C +HETATM 29 C17 UNL 1 -1.824 -2.003 1.258 1.00 0.00 C +HETATM 30 C18 UNL 1 -0.441 -2.557 1.510 1.00 0.00 C +HETATM 31 C19 UNL 1 0.205 -2.319 2.731 1.00 0.00 C +HETATM 32 C20 UNL 1 1.508 -2.767 2.938 1.00 0.00 C +HETATM 33 C21 UNL 1 2.174 -3.468 1.934 1.00 0.00 C +HETATM 34 C22 UNL 1 1.536 -3.725 0.723 1.00 0.00 C +HETATM 35 C23 UNL 1 0.235 -3.268 0.510 1.00 0.00 C +HETATM 36 C24 UNL 1 -7.288 0.109 -2.178 1.00 0.00 C +HETATM 37 H1 UNL 1 -4.504 1.986 -3.034 1.00 0.00 H +HETATM 38 H2 UNL 1 -5.666 1.149 -4.065 1.00 0.00 H +HETATM 39 H3 UNL 1 -6.191 2.535 -3.090 1.00 0.00 H +HETATM 40 H4 UNL 1 -5.179 -0.138 -1.983 1.00 0.00 H +HETATM 41 H5 UNL 1 -6.155 0.672 0.192 1.00 0.00 H +HETATM 42 H6 UNL 1 -6.573 2.184 -0.554 1.00 0.00 H +HETATM 43 H7 UNL 1 -4.247 2.824 -0.845 1.00 0.00 H +HETATM 44 H8 UNL 1 -5.397 3.448 2.533 1.00 0.00 H +HETATM 45 H9 UNL 1 -2.403 1.541 -0.353 1.00 0.00 H +HETATM 46 H10 UNL 1 -1.419 -0.891 -0.570 1.00 0.00 H +HETATM 47 H11 UNL 1 -1.442 0.768 1.925 1.00 0.00 H +HETATM 48 H12 UNL 1 0.790 1.085 2.820 1.00 0.00 H +HETATM 49 H13 UNL 1 2.711 0.701 0.775 1.00 0.00 H +HETATM 50 H14 UNL 1 5.210 0.284 2.918 1.00 0.00 H +HETATM 51 H15 UNL 1 5.426 1.882 2.143 1.00 0.00 H +HETATM 52 H16 UNL 1 4.928 0.969 0.021 1.00 0.00 H +HETATM 53 H17 UNL 1 5.099 -2.505 -0.853 1.00 0.00 H +HETATM 54 H18 UNL 1 7.025 -0.834 -1.030 1.00 0.00 H +HETATM 55 H19 UNL 1 6.615 1.100 -2.114 1.00 0.00 H +HETATM 56 H20 UNL 1 7.166 -0.828 -3.468 1.00 0.00 H +HETATM 57 H21 UNL 1 6.414 -2.364 -2.991 1.00 0.00 H +HETATM 58 H22 UNL 1 5.432 -1.024 -3.650 1.00 0.00 H +HETATM 59 H23 UNL 1 2.866 -1.436 -0.818 1.00 0.00 H +HETATM 60 H24 UNL 1 3.512 -0.119 -1.529 1.00 0.00 H +HETATM 61 H25 UNL 1 1.139 3.526 2.410 1.00 0.00 H +HETATM 62 H26 UNL 1 0.884 3.290 0.679 1.00 0.00 H +HETATM 63 H27 UNL 1 -0.453 3.034 1.807 1.00 0.00 H +HETATM 64 H28 UNL 1 -2.417 -2.769 0.743 1.00 0.00 H +HETATM 65 H29 UNL 1 -2.326 -1.839 2.221 1.00 0.00 H +HETATM 66 H30 UNL 1 -0.296 -1.768 3.521 1.00 0.00 H +HETATM 67 H31 UNL 1 2.016 -2.559 3.877 1.00 0.00 H +HETATM 68 H32 UNL 1 3.195 -3.803 2.097 1.00 0.00 H +HETATM 69 H33 UNL 1 2.062 -4.266 -0.061 1.00 0.00 H +HETATM 70 H34 UNL 1 -0.242 -3.457 -0.447 1.00 0.00 H +HETATM 71 H35 UNL 1 -7.551 -0.589 -1.378 1.00 0.00 H +HETATM 72 H36 UNL 1 -7.337 -0.439 -3.124 1.00 0.00 H +HETATM 73 H37 UNL 1 -8.047 0.896 -2.203 1.00 0.00 H +CONECT 1 2 37 38 39 +CONECT 2 3 36 40 +CONECT 3 4 41 42 +CONECT 4 5 8 43 +CONECT 5 6 6 7 +CONECT 7 44 +CONECT 8 9 45 +CONECT 9 10 10 11 +CONECT 11 12 29 46 +CONECT 12 13 47 +CONECT 13 14 14 15 +CONECT 15 16 28 48 +CONECT 16 17 49 +CONECT 17 18 18 19 +CONECT 19 20 50 51 +CONECT 20 21 52 +CONECT 21 22 22 23 +CONECT 23 24 27 53 +CONECT 24 25 26 54 +CONECT 25 55 +CONECT 26 56 57 58 +CONECT 27 59 60 +CONECT 28 61 62 63 +CONECT 29 30 64 65 +CONECT 30 31 31 35 +CONECT 31 32 66 +CONECT 32 33 33 67 +CONECT 33 34 68 +CONECT 34 35 35 69 +CONECT 35 70 +CONECT 36 71 72 73 +END diff --git a/structures_3d/HVRUZEIOOAFDET-UHFFFAOYSA-N.sdf b/structures_3d/HVRUZEIOOAFDET-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cd1c1b83af8873529b54bf91d37d6ce111edcfa0 --- /dev/null +++ b/structures_3d/HVRUZEIOOAFDET-UHFFFAOYSA-N.sdf @@ -0,0 +1,151 @@ + + RDKit 3D + + 73 73 0 0 0 0 0 0 0 0999 V2000 + -5.5446 1.6505 -3.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8901 0.6947 -1.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8259 1.3780 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4603 1.9696 -0.1933 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.4292 2.5230 1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4674 2.4864 2.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5593 3.1610 1.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3075 1.0768 -0.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2638 -0.1733 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2613 -0.8033 0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8276 -0.7033 0.4305 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0532 0.3731 1.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2822 0.5631 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8419 0.0775 -0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0293 1.4434 1.8112 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4534 1.2636 1.5799 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3871 1.3676 2.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1180 1.7949 3.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8120 0.9766 2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8692 0.3719 0.8474 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9485 -0.9880 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0029 -1.7952 1.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9401 -1.4207 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0930 -0.7228 -1.5963 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.8317 0.6922 -1.6975 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2792 -1.2773 -3.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6237 -1.1293 -1.4373 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6265 2.9040 1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8237 -2.0032 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4415 -2.5574 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2049 -2.3186 2.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5082 -2.7667 2.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1739 -3.4680 1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5357 -3.7247 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2346 -3.2682 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2882 0.1090 -2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5037 1.9861 -3.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6657 1.1491 -4.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1914 2.5347 -3.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1789 -0.1384 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1551 0.6720 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5727 2.1841 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2469 2.8236 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3967 3.4478 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4031 1.5412 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4190 -0.8909 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4420 0.7678 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7904 1.0846 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7114 0.7005 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2101 0.2839 2.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4257 1.8821 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9283 0.9694 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0987 -2.5055 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0252 -0.8345 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6148 1.1002 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1664 -0.8278 -3.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4138 -2.3637 -2.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4322 -1.0243 -3.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8656 -1.4358 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5124 -0.1193 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1391 3.5262 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8841 3.2897 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4527 3.0344 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4173 -2.7694 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3258 -1.8391 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2964 -1.7678 3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0165 -2.5594 3.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1955 -3.8033 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0617 -4.2663 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2425 -3.4571 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5506 -0.5892 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3367 -0.4389 -3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0470 0.8961 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 24 25 1 0 + 24 26 1 0 + 23 27 1 0 + 15 28 1 0 + 11 29 1 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 2 36 1 0 + 35 30 1 0 + 1 37 1 0 + 1 38 1 0 + 1 39 1 0 + 2 40 1 0 + 3 41 1 0 + 3 42 1 0 + 4 43 1 6 + 7 44 1 0 + 8 45 1 0 + 11 46 1 6 + 12 47 1 0 + 15 48 1 1 + 16 49 1 0 + 19 50 1 0 + 19 51 1 0 + 20 52 1 0 + 23 53 1 0 + 24 54 1 1 + 25 55 1 0 + 26 56 1 0 + 26 57 1 0 + 26 58 1 0 + 27 59 1 0 + 27 60 1 0 + 28 61 1 0 + 28 62 1 0 + 28 63 1 0 + 29 64 1 0 + 29 65 1 0 + 31 66 1 0 + 32 67 1 0 + 33 68 1 0 + 34 69 1 0 + 35 70 1 0 + 36 71 1 0 + 36 72 1 0 + 36 73 1 0 +M END diff --git a/structures_3d/HVRUZEIOOAFDET-UHFFFAOYSA-N.xyz b/structures_3d/HVRUZEIOOAFDET-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c90dbfdf203939a0e37ed02ac109c4e19d1c9e1e --- /dev/null +++ b/structures_3d/HVRUZEIOOAFDET-UHFFFAOYSA-N.xyz @@ -0,0 +1,75 @@ +73 + +C -5.544598 1.650519 -3.100094 +C -5.890053 0.694654 -1.957298 +C -5.825919 1.378027 -0.577559 +C -4.460317 1.969614 -0.193275 +C -4.429232 2.523015 1.241818 +O -3.467430 2.486422 2.000868 +O -5.559321 3.160962 1.609787 +N -3.307492 1.076839 -0.335012 +C -3.263845 -0.173338 0.264661 +O -4.261343 -0.803299 0.597135 +C -1.827561 -0.703254 0.430476 +N -1.053203 0.373087 1.071970 +C 0.282181 0.563071 0.795484 +O 0.841860 0.077518 -0.189235 +C 1.029343 1.443383 1.811216 +N 2.453388 1.263606 1.579916 +C 3.387082 1.367595 2.583285 +O 3.118028 1.794862 3.701785 +C 4.811998 0.976593 2.169729 +N 4.869196 0.371922 0.847448 +C 4.948491 -0.987980 0.648426 +O 5.002890 -1.795207 1.571037 +C 4.940142 -1.420691 -0.833761 +C 6.093046 -0.722754 -1.596262 +O 5.831727 0.692222 -1.697500 +C 6.279234 -1.277255 -3.004345 +N 3.623671 -1.129308 -1.437333 +C 0.626463 2.904033 1.670028 +C -1.823713 -2.003209 1.258042 +C -0.441485 -2.557384 1.510075 +C 0.204910 -2.318564 2.730800 +C 1.508168 -2.766718 2.937549 +C 2.173933 -3.467996 1.934338 +C 1.535727 -3.724654 0.722541 +C 0.234628 -3.268211 0.510072 +C -7.288198 0.109028 -2.178006 +H -4.503737 1.986091 -3.034230 +H -5.665716 1.149105 -4.065408 +H -6.191360 2.534698 -3.090156 +H -5.178902 -0.138433 -1.983004 +H -6.155077 0.671962 0.192236 +H -6.572685 2.184134 -0.554222 +H -4.246934 2.823618 -0.844963 +H -5.396670 3.447833 2.533262 +H -2.403075 1.541170 -0.353008 +H -1.418954 -0.890892 -0.569553 +H -1.442032 0.767783 1.924669 +H 0.790444 1.084567 2.819638 +H 2.711412 0.700507 0.775357 +H 5.210072 0.283947 2.918418 +H 5.425655 1.882088 2.142924 +H 4.928321 0.969442 0.021236 +H 5.098732 -2.505465 -0.852625 +H 7.025171 -0.834489 -1.029773 +H 6.614790 1.100209 -2.113849 +H 7.166350 -0.827781 -3.468296 +H 6.413808 -2.363708 -2.991389 +H 5.432193 -1.024260 -3.650345 +H 2.865573 -1.435782 -0.818317 +H 3.512361 -0.119341 -1.528646 +H 1.139126 3.526220 2.409767 +H 0.884097 3.289666 0.678722 +H -0.452650 3.034402 1.806874 +H -2.417268 -2.769360 0.743405 +H -2.325835 -1.839113 2.221255 +H -0.296438 -1.767821 3.521446 +H 2.016453 -2.559360 3.877197 +H 3.195479 -3.803346 2.096818 +H 2.061686 -4.266289 -0.060800 +H -0.242464 -3.457123 -0.447245 +H -7.550565 -0.589163 -1.377782 +H -7.336709 -0.438947 -3.123747 +H -8.047044 0.896084 -2.202964 diff --git a/structures_3d/HVRZYSHVZOELOH-UHFFFAOYSA-N.pdb b/structures_3d/HVRZYSHVZOELOH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7413c27e860102291e989caf95d6b611dd4ae8c2 --- /dev/null +++ b/structures_3d/HVRZYSHVZOELOH-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 -1.693 -1.221 0.324 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.542 -0.221 0.410 1.00 0.00 C +HETATM 3 C3 UNL 1 0.412 -0.388 -0.783 1.00 0.00 C +HETATM 4 C4 UNL 1 1.676 0.416 -0.636 1.00 0.00 C +HETATM 5 C5 UNL 1 2.889 -0.119 -0.445 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.124 1.173 0.461 1.00 0.00 C +HETATM 7 O1 UNL 1 -1.308 1.933 -0.475 1.00 0.00 O +HETATM 8 O2 UNL 1 -1.482 1.534 1.710 1.00 0.00 O +HETATM 9 H1 UNL 1 -1.319 -2.250 0.325 1.00 0.00 H +HETATM 10 H2 UNL 1 -2.374 -1.110 1.175 1.00 0.00 H +HETATM 11 H3 UNL 1 -2.282 -1.072 -0.589 1.00 0.00 H +HETATM 12 H4 UNL 1 0.018 -0.394 1.338 1.00 0.00 H +HETATM 13 H5 UNL 1 -0.079 -0.089 -1.717 1.00 0.00 H +HETATM 14 H6 UNL 1 0.665 -1.450 -0.896 1.00 0.00 H +HETATM 15 H7 UNL 1 1.585 1.498 -0.713 1.00 0.00 H +HETATM 16 H8 UNL 1 3.767 0.514 -0.359 1.00 0.00 H +HETATM 17 H9 UNL 1 3.037 -1.192 -0.373 1.00 0.00 H +HETATM 18 H10 UNL 1 -1.847 2.437 1.601 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 6 12 +CONECT 3 4 13 14 +CONECT 4 5 5 15 +CONECT 5 16 17 +CONECT 6 7 7 8 +CONECT 8 18 +END diff --git a/structures_3d/HVRZYSHVZOELOH-UHFFFAOYSA-N.sdf b/structures_3d/HVRZYSHVZOELOH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..21f6959b221ba5cd7e82d1514dc00630dbf2b07e --- /dev/null +++ b/structures_3d/HVRZYSHVZOELOH-UHFFFAOYSA-N.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 18 17 0 0 0 0 0 0 0 0999 V2000 + -1.6934 -1.2207 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5424 -0.2212 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4118 -0.3880 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6765 0.4159 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8890 -0.1191 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1240 1.1730 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3076 1.9331 -0.4746 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4816 1.5336 1.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3187 -2.2495 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3741 -1.1096 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2817 -1.0722 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0178 -0.3940 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0794 -0.0885 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6653 -1.4502 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5849 1.4985 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7669 0.5143 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0372 -1.1920 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8465 2.4367 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 2 6 1 0 + 6 7 2 0 + 6 8 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 8 18 1 0 +M END diff --git a/structures_3d/HVRZYSHVZOELOH-UHFFFAOYSA-N.xyz b/structures_3d/HVRZYSHVZOELOH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4ddf05690580d1502f3034044762dfc7c8165d93 --- /dev/null +++ b/structures_3d/HVRZYSHVZOELOH-UHFFFAOYSA-N.xyz @@ -0,0 +1,20 @@ +18 + +C -1.693419 -1.220750 0.323843 +C -0.542412 -0.221238 0.409572 +C 0.411833 -0.388004 -0.782517 +C 1.676483 0.415906 -0.635540 +C 2.888959 -0.119076 -0.445051 +C -1.124044 1.173003 0.461087 +O -1.307600 1.933100 -0.474634 +O -1.481557 1.533623 1.710264 +H -1.318695 -2.249545 0.325498 +H -2.374064 -1.109597 1.175044 +H -2.281714 -1.072196 -0.588664 +H 0.017784 -0.393984 1.337736 +H -0.079449 -0.088518 -1.716901 +H 0.665336 -1.450152 -0.895595 +H 1.584948 1.498468 -0.713391 +H 3.766915 0.514278 -0.359171 +H 3.037231 -1.192023 -0.372808 +H -1.846535 2.436705 1.601239 diff --git a/structures_3d/HVVRUQBMAZRKPJ-UHFFFAOYSA-N.pdb b/structures_3d/HVVRUQBMAZRKPJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..53d9bcbb2d23775cd3cc1d60be861e9da8fcb447 --- /dev/null +++ b/structures_3d/HVVRUQBMAZRKPJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 2.464 -0.439 0.034 1.00 0.00 C +HETATM 2 N1 UNL 1 1.082 0.020 -0.030 1.00 0.00 N +HETATM 3 C2 UNL 1 0.006 -0.758 0.157 1.00 0.00 C +HETATM 4 N2 UNL 1 -1.082 0.015 0.022 1.00 0.00 N1+ +HETATM 5 C3 UNL 1 -0.692 1.315 -0.257 1.00 0.00 C +HETATM 6 C4 UNL 1 0.673 1.318 -0.290 1.00 0.00 C +HETATM 7 C5 UNL 1 -2.457 -0.450 0.151 1.00 0.00 C +HETATM 8 H1 UNL 1 2.950 -0.241 -0.925 1.00 0.00 H +HETATM 9 H2 UNL 1 2.981 0.098 0.833 1.00 0.00 H +HETATM 10 H3 UNL 1 2.490 -1.512 0.240 1.00 0.00 H +HETATM 11 H4 UNL 1 0.013 -1.820 0.378 1.00 0.00 H +HETATM 12 H5 UNL 1 -1.445 2.072 -0.397 1.00 0.00 H +HETATM 13 H6 UNL 1 1.415 2.079 -0.465 1.00 0.00 H +HETATM 14 H7 UNL 1 -2.985 -0.269 -0.789 1.00 0.00 H +HETATM 15 H8 UNL 1 -2.469 -1.521 0.373 1.00 0.00 H +HETATM 16 H9 UNL 1 -2.944 0.094 0.964 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 6 +CONECT 3 4 4 11 +CONECT 4 5 7 +CONECT 5 6 6 12 +CONECT 6 13 +CONECT 7 14 15 16 +END diff --git a/structures_3d/HVVRUQBMAZRKPJ-UHFFFAOYSA-N.sdf b/structures_3d/HVVRUQBMAZRKPJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6e64dbbb1b0d27f8c7c169028340c1e721cbd867 --- /dev/null +++ b/structures_3d/HVVRUQBMAZRKPJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,38 @@ + + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 2.4636 -0.4388 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0820 0.0199 -0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0055 -0.7582 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0822 0.0149 0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6924 1.3147 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6733 1.3179 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4571 -0.4504 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9503 -0.2414 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9814 0.0979 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4905 -1.5120 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0132 -1.8197 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4449 2.0718 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4147 2.0785 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9851 -0.2689 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4688 -1.5207 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9439 0.0945 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 6 2 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 3 11 1 0 + 5 12 1 0 + 6 13 1 0 + 7 14 1 0 + 7 15 1 0 + 7 16 1 0 +M CHG 1 4 1 +M END diff --git a/structures_3d/HVVRUQBMAZRKPJ-UHFFFAOYSA-N.xyz b/structures_3d/HVVRUQBMAZRKPJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..859f1018312ff27128d6708767b16bba15df87d1 --- /dev/null +++ b/structures_3d/HVVRUQBMAZRKPJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C 2.463551 -0.438812 0.034054 +N 1.081987 0.019944 -0.029557 +C 0.005517 -0.758221 0.157429 +N -1.082247 0.014893 0.021943 +C -0.692432 1.314708 -0.257272 +C 0.673275 1.317919 -0.289653 +C -2.457082 -0.450395 0.150627 +H 2.950285 -0.241437 -0.924764 +H 2.981395 0.097923 0.833376 +H 2.490460 -1.512005 0.240452 +H 0.013246 -1.819692 0.378073 +H -1.444903 2.071802 -0.397093 +H 1.414708 2.078533 -0.464868 +H -2.985069 -0.268897 -0.789304 +H -2.468764 -1.520723 0.372727 +H -2.943926 0.094459 0.963829 diff --git a/structures_3d/HVYWMOMLDIMFJA-DPAQBDIFSA-N.pdb b/structures_3d/HVYWMOMLDIMFJA-DPAQBDIFSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..db5cf123e329a6b433909c30c58c292cff528d56 --- /dev/null +++ b/structures_3d/HVYWMOMLDIMFJA-DPAQBDIFSA-N.pdb @@ -0,0 +1,103 @@ +HETATM 1 C1 UNL 1 7.505 -0.625 2.121 1.00 0.00 C +HETATM 2 C2 UNL 1 6.562 -0.279 0.965 1.00 0.00 C +HETATM 3 C3 UNL 1 7.297 0.584 -0.061 1.00 0.00 C +HETATM 4 C4 UNL 1 5.297 0.407 1.516 1.00 0.00 C +HETATM 5 C5 UNL 1 4.247 0.823 0.476 1.00 0.00 C +HETATM 6 C6 UNL 1 3.650 -0.360 -0.294 1.00 0.00 C +HETATM 7 C7 UNL 1 2.630 0.012 -1.409 1.00 0.00 C +HETATM 8 C8 UNL 1 3.423 0.647 -2.568 1.00 0.00 C +HETATM 9 C9 UNL 1 1.414 0.892 -0.935 1.00 0.00 C +HETATM 10 C10 UNL 1 0.685 1.592 -2.101 1.00 0.00 C +HETATM 11 C11 UNL 1 -0.346 0.595 -2.604 1.00 0.00 C +HETATM 12 C12 UNL 1 -0.580 -0.424 -1.468 1.00 0.00 C +HETATM 13 C13 UNL 1 0.213 0.130 -0.246 1.00 0.00 C +HETATM 14 C14 UNL 1 -0.639 1.127 0.589 1.00 0.00 C +HETATM 15 C15 UNL 1 -2.074 0.662 0.850 1.00 0.00 C +HETATM 16 C16 UNL 1 -2.819 0.408 -0.473 1.00 0.00 C +HETATM 17 C17 UNL 1 -2.090 -0.707 -1.268 1.00 0.00 C +HETATM 18 C18 UNL 1 -2.333 -2.109 -0.670 1.00 0.00 C +HETATM 19 C19 UNL 1 -3.682 -2.310 -0.049 1.00 0.00 C +HETATM 20 C20 UNL 1 -4.596 -1.340 0.116 1.00 0.00 C +HETATM 21 C21 UNL 1 -4.360 0.098 -0.334 1.00 0.00 C +HETATM 22 C22 UNL 1 -5.080 1.091 0.632 1.00 0.00 C +HETATM 23 C23 UNL 1 -5.255 0.541 2.052 1.00 0.00 C +HETATM 24 C24 UNL 1 -6.090 -0.747 2.064 1.00 0.00 C +HETATM 25 C25 UNL 1 -5.917 -1.601 0.798 1.00 0.00 C +HETATM 26 O1 UNL 1 -7.475 -0.415 2.190 1.00 0.00 O +HETATM 27 C26 UNL 1 -5.023 0.273 -1.729 1.00 0.00 C +HETATM 28 C27 UNL 1 0.661 -0.986 0.708 1.00 0.00 C +HETATM 29 H1 UNL 1 7.007 -1.275 2.848 1.00 0.00 H +HETATM 30 H2 UNL 1 8.391 -1.155 1.755 1.00 0.00 H +HETATM 31 H3 UNL 1 7.842 0.275 2.646 1.00 0.00 H +HETATM 32 H4 UNL 1 6.281 -1.222 0.484 1.00 0.00 H +HETATM 33 H5 UNL 1 8.228 0.101 -0.378 1.00 0.00 H +HETATM 34 H6 UNL 1 7.551 1.565 0.355 1.00 0.00 H +HETATM 35 H7 UNL 1 6.692 0.738 -0.959 1.00 0.00 H +HETATM 36 H8 UNL 1 4.819 -0.259 2.245 1.00 0.00 H +HETATM 37 H9 UNL 1 5.593 1.307 2.072 1.00 0.00 H +HETATM 38 H10 UNL 1 4.677 1.556 -0.213 1.00 0.00 H +HETATM 39 H11 UNL 1 3.450 1.340 1.021 1.00 0.00 H +HETATM 40 H12 UNL 1 4.460 -0.931 -0.765 1.00 0.00 H +HETATM 41 H13 UNL 1 3.208 -1.058 0.420 1.00 0.00 H +HETATM 42 H14 UNL 1 2.238 -0.936 -1.801 1.00 0.00 H +HETATM 43 H15 UNL 1 3.681 1.689 -2.356 1.00 0.00 H +HETATM 44 H16 UNL 1 4.354 0.101 -2.761 1.00 0.00 H +HETATM 45 H17 UNL 1 2.854 0.609 -3.502 1.00 0.00 H +HETATM 46 H18 UNL 1 1.791 1.675 -0.270 1.00 0.00 H +HETATM 47 H19 UNL 1 1.325 1.960 -2.905 1.00 0.00 H +HETATM 48 H20 UNL 1 0.169 2.488 -1.736 1.00 0.00 H +HETATM 49 H21 UNL 1 0.038 0.070 -3.487 1.00 0.00 H +HETATM 50 H22 UNL 1 -1.257 1.116 -2.917 1.00 0.00 H +HETATM 51 H23 UNL 1 -0.109 -1.361 -1.799 1.00 0.00 H +HETATM 52 H24 UNL 1 -0.145 1.317 1.551 1.00 0.00 H +HETATM 53 H25 UNL 1 -0.699 2.107 0.106 1.00 0.00 H +HETATM 54 H26 UNL 1 -2.561 1.459 1.420 1.00 0.00 H +HETATM 55 H27 UNL 1 -2.082 -0.227 1.488 1.00 0.00 H +HETATM 56 H28 UNL 1 -2.738 1.340 -1.052 1.00 0.00 H +HETATM 57 H29 UNL 1 -2.529 -0.741 -2.274 1.00 0.00 H +HETATM 58 H30 UNL 1 -1.590 -2.354 0.091 1.00 0.00 H +HETATM 59 H31 UNL 1 -2.202 -2.854 -1.466 1.00 0.00 H +HETATM 60 H32 UNL 1 -3.895 -3.319 0.299 1.00 0.00 H +HETATM 61 H33 UNL 1 -6.083 1.332 0.253 1.00 0.00 H +HETATM 62 H34 UNL 1 -4.553 2.052 0.661 1.00 0.00 H +HETATM 63 H35 UNL 1 -5.723 1.310 2.678 1.00 0.00 H +HETATM 64 H36 UNL 1 -4.274 0.330 2.490 1.00 0.00 H +HETATM 65 H37 UNL 1 -5.823 -1.338 2.947 1.00 0.00 H +HETATM 66 H38 UNL 1 -6.031 -2.659 1.066 1.00 0.00 H +HETATM 67 H39 UNL 1 -6.730 -1.401 0.088 1.00 0.00 H +HETATM 68 H40 UNL 1 -7.575 0.130 2.989 1.00 0.00 H +HETATM 69 H41 UNL 1 -4.653 -0.449 -2.463 1.00 0.00 H +HETATM 70 H42 UNL 1 -4.841 1.279 -2.124 1.00 0.00 H +HETATM 71 H43 UNL 1 -6.110 0.135 -1.680 1.00 0.00 H +HETATM 72 H44 UNL 1 1.367 -0.599 1.450 1.00 0.00 H +HETATM 73 H45 UNL 1 1.127 -1.820 0.174 1.00 0.00 H +HETATM 74 H46 UNL 1 -0.169 -1.403 1.283 1.00 0.00 H +CONECT 1 2 29 30 31 +CONECT 2 3 4 32 +CONECT 3 33 34 35 +CONECT 4 5 36 37 +CONECT 5 6 38 39 +CONECT 6 7 40 41 +CONECT 7 8 9 42 +CONECT 8 43 44 45 +CONECT 9 10 13 46 +CONECT 10 11 47 48 +CONECT 11 12 49 50 +CONECT 12 13 17 51 +CONECT 13 14 28 +CONECT 14 15 52 53 +CONECT 15 16 54 55 +CONECT 16 17 21 56 +CONECT 17 18 57 +CONECT 18 19 58 59 +CONECT 19 20 20 60 +CONECT 20 21 25 +CONECT 21 22 27 +CONECT 22 23 61 62 +CONECT 23 24 63 64 +CONECT 24 25 26 65 +CONECT 25 66 67 +CONECT 26 68 +CONECT 27 69 70 71 +CONECT 28 72 73 74 +END diff --git a/structures_3d/HVYWMOMLDIMFJA-DPAQBDIFSA-N.sdf b/structures_3d/HVYWMOMLDIMFJA-DPAQBDIFSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..868ae0c53998e15f5c1921211978b17cc1fac440 --- /dev/null +++ b/structures_3d/HVYWMOMLDIMFJA-DPAQBDIFSA-N.sdf @@ -0,0 +1,156 @@ + + RDKit 3D + + 74 77 0 0 0 0 0 0 0 0999 V2000 + 7.5049 -0.6254 2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5619 -0.2789 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2975 0.5837 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2975 0.4074 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2472 0.8232 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6499 -0.3603 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6297 0.0118 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4233 0.6469 -2.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4142 0.8921 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6849 1.5924 -2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3460 0.5951 -2.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5799 -0.4241 -1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2132 0.1305 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6389 1.1268 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0735 0.6623 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8187 0.4082 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0898 -0.7072 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3331 -2.1093 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6817 -2.3103 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5959 -1.3402 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3605 0.0979 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0799 1.0913 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2550 0.5412 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0900 -0.7474 2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9167 -1.6011 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4749 -0.4153 2.1903 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0232 0.2730 -1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6615 -0.9862 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0070 -1.2752 2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3910 -1.1545 1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8423 0.2753 2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2812 -1.2224 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2284 0.1009 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5506 1.5650 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6919 0.7382 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8190 -0.2594 2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5928 1.3068 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6771 1.5564 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4499 1.3399 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4597 -0.9313 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2082 -1.0576 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2377 -0.9357 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6814 1.6893 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3539 0.1014 -2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8537 0.6094 -3.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7910 1.6752 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3250 1.9598 -2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1688 2.4882 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0381 0.0700 -3.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2569 1.1160 -2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1090 -1.3609 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1446 1.3174 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6993 2.1073 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5608 1.4589 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0815 -0.2267 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7381 1.3397 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5289 -0.7410 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5903 -2.3541 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2019 -2.8540 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8955 -3.3188 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0829 1.3324 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5525 2.0521 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7227 1.3099 2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2739 0.3305 2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8226 -1.3378 2.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0306 -2.6588 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7296 -1.4013 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5752 0.1297 2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6533 -0.4494 -2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8409 1.2788 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1104 0.1349 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3671 -0.5991 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1265 -1.8205 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1687 -1.4032 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 24 26 1 0 + 21 27 1 0 + 13 28 1 0 + 13 9 1 0 + 17 12 1 0 + 21 16 1 0 + 25 20 1 0 + 1 29 1 0 + 1 30 1 0 + 1 31 1 0 + 2 32 1 0 + 3 33 1 0 + 3 34 1 0 + 3 35 1 0 + 4 36 1 0 + 4 37 1 0 + 5 38 1 0 + 5 39 1 0 + 6 40 1 0 + 6 41 1 0 + 7 42 1 0 + 8 43 1 0 + 8 44 1 0 + 8 45 1 0 + 9 46 1 0 + 10 47 1 0 + 10 48 1 0 + 11 49 1 0 + 11 50 1 0 + 12 51 1 0 + 14 52 1 0 + 14 53 1 0 + 15 54 1 0 + 15 55 1 0 + 16 56 1 0 + 17 57 1 0 + 18 58 1 0 + 18 59 1 0 + 19 60 1 0 + 22 61 1 0 + 22 62 1 0 + 23 63 1 0 + 23 64 1 0 + 24 65 1 0 + 25 66 1 0 + 25 67 1 0 + 26 68 1 0 + 27 69 1 0 + 27 70 1 0 + 27 71 1 0 + 28 72 1 0 + 28 73 1 0 + 28 74 1 0 +M END diff --git a/structures_3d/HVYWMOMLDIMFJA-DPAQBDIFSA-N.xyz b/structures_3d/HVYWMOMLDIMFJA-DPAQBDIFSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e4cf7bee57225ac0917dc9eed62f7721e82783fc --- /dev/null +++ b/structures_3d/HVYWMOMLDIMFJA-DPAQBDIFSA-N.xyz @@ -0,0 +1,76 @@ +74 + +C 7.504931 -0.625384 2.120870 +C 6.561928 -0.278883 0.965106 +C 7.297488 0.583676 -0.060838 +C 5.297458 0.407442 1.515686 +C 4.247193 0.823237 0.475743 +C 3.649856 -0.360328 -0.294307 +C 2.629689 0.011810 -1.409312 +C 3.423269 0.646863 -2.567593 +C 1.414194 0.892119 -0.935369 +C 0.684925 1.592381 -2.101223 +C -0.346000 0.595137 -2.604241 +C -0.579879 -0.424057 -1.467927 +C 0.213191 0.130454 -0.246260 +C -0.638938 1.126809 0.589467 +C -2.073509 0.662345 0.850040 +C -2.818657 0.408173 -0.473234 +C -2.089832 -0.707185 -1.267785 +C -2.333124 -2.109259 -0.670035 +C -3.681684 -2.310296 -0.049237 +C -4.595943 -1.340190 0.116348 +C -4.360489 0.097917 -0.334363 +C -5.079853 1.091288 0.632212 +C -5.255006 0.541240 2.052308 +C -6.089988 -0.747368 2.063677 +C -5.916654 -1.601137 0.797987 +O -7.474879 -0.415315 2.190268 +C -5.023197 0.272979 -1.728661 +C 0.661486 -0.986165 0.707662 +H 7.006969 -1.275191 2.848066 +H 8.391029 -1.154523 1.754713 +H 7.842308 0.275336 2.645936 +H 6.281153 -1.222378 0.483708 +H 8.228377 0.100888 -0.377753 +H 7.550648 1.565014 0.354634 +H 6.691870 0.738239 -0.959036 +H 4.819006 -0.259405 2.245270 +H 5.592788 1.306765 2.072459 +H 4.677076 1.556417 -0.213339 +H 3.449860 1.339949 1.021337 +H 4.459710 -0.931282 -0.764559 +H 3.208218 -1.057551 0.419735 +H 2.237716 -0.935739 -1.800739 +H 3.681434 1.689322 -2.355680 +H 4.353927 0.101430 -2.760655 +H 2.853664 0.609352 -3.501584 +H 1.791042 1.675154 -0.269524 +H 1.324977 1.959801 -2.905040 +H 0.168801 2.488180 -1.736339 +H 0.038053 0.070016 -3.487033 +H -1.256876 1.115970 -2.917105 +H -0.108991 -1.360906 -1.798871 +H -0.144586 1.317360 1.551370 +H -0.699326 2.107346 0.106421 +H -2.560796 1.458901 1.420176 +H -2.081529 -0.226735 1.488023 +H -2.738089 1.339651 -1.052213 +H -2.528900 -0.741034 -2.273989 +H -1.590273 -2.354069 0.090720 +H -2.201891 -2.853969 -1.465640 +H -3.895457 -3.318849 0.298942 +H -6.082941 1.332368 0.252876 +H -4.552535 2.052089 0.661120 +H -5.722741 1.309879 2.678379 +H -4.273911 0.330482 2.489733 +H -5.822620 -1.337763 2.947245 +H -6.030564 -2.658790 1.065800 +H -6.729641 -1.401258 0.088189 +H -7.575220 0.129662 2.989327 +H -4.653344 -0.449391 -2.463488 +H -4.840915 1.278792 -2.124195 +H -6.110368 0.134906 -1.680046 +H 1.367086 -0.599085 1.450358 +H 1.126524 -1.820481 0.174408 +H -0.168699 -1.403173 1.282583 diff --git a/structures_3d/HWCKGOZZJDHMNC-UHFFFAOYSA-M.pdb b/structures_3d/HWCKGOZZJDHMNC-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ff5db3c5d83e90e538ed192b0b60224bc5f41b8c --- /dev/null +++ b/structures_3d/HWCKGOZZJDHMNC-UHFFFAOYSA-M.pdb @@ -0,0 +1,40 @@ +HETATM 1 BR1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 BR1- +HETATM 2 C1 UNL 1 0.338 0.658 -1.506 1.00 0.00 C +HETATM 3 C2 UNL 1 0.640 2.041 -0.949 1.00 0.00 C +HETATM 4 N1 UNL 1 -0.079 -0.410 -0.445 1.00 0.00 N1+ +HETATM 5 C3 UNL 1 -1.634 -0.457 -0.337 1.00 0.00 C +HETATM 6 C4 UNL 1 -2.278 0.822 0.163 1.00 0.00 C +HETATM 7 C5 UNL 1 0.588 -0.158 0.927 1.00 0.00 C +HETATM 8 C6 UNL 1 0.238 -1.191 1.988 1.00 0.00 C +HETATM 9 C7 UNL 1 0.322 -1.813 -1.020 1.00 0.00 C +HETATM 10 C8 UNL 1 1.818 -2.102 -0.997 1.00 0.00 C +HETATM 11 H1 UNL 1 1.234 0.296 -2.015 1.00 0.00 H +HETATM 12 H2 UNL 1 -0.463 0.702 -2.252 1.00 0.00 H +HETATM 13 H3 UNL 1 -0.172 2.455 -0.350 1.00 0.00 H +HETATM 14 H4 UNL 1 0.818 2.735 -1.779 1.00 0.00 H +HETATM 15 H5 UNL 1 1.551 2.037 -0.342 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.892 -1.291 0.323 1.00 0.00 H +HETATM 17 H7 UNL 1 -2.015 -0.699 -1.337 1.00 0.00 H +HETATM 18 H8 UNL 1 -2.181 1.634 -0.563 1.00 0.00 H +HETATM 19 H9 UNL 1 -3.353 0.655 0.299 1.00 0.00 H +HETATM 20 H10 UNL 1 -1.881 1.149 1.126 1.00 0.00 H +HETATM 21 H11 UNL 1 0.274 0.828 1.279 1.00 0.00 H +HETATM 22 H12 UNL 1 1.670 -0.123 0.761 1.00 0.00 H +HETATM 23 H13 UNL 1 0.498 -2.210 1.691 1.00 0.00 H +HETATM 24 H14 UNL 1 0.796 -0.970 2.905 1.00 0.00 H +HETATM 25 H15 UNL 1 -0.823 -1.164 2.249 1.00 0.00 H +HETATM 26 H16 UNL 1 -0.057 -1.848 -2.048 1.00 0.00 H +HETATM 27 H17 UNL 1 -0.211 -2.572 -0.437 1.00 0.00 H +HETATM 28 H18 UNL 1 2.412 -1.340 -1.505 1.00 0.00 H +HETATM 29 H19 UNL 1 2.008 -3.054 -1.505 1.00 0.00 H +HETATM 30 H20 UNL 1 2.200 -2.209 0.022 1.00 0.00 H +CONECT 2 3 4 11 12 +CONECT 3 13 14 15 +CONECT 4 5 7 9 +CONECT 5 6 16 17 +CONECT 6 18 19 20 +CONECT 7 8 21 22 +CONECT 8 23 24 25 +CONECT 9 10 26 27 +CONECT 10 28 29 30 +END diff --git a/structures_3d/HWCKGOZZJDHMNC-UHFFFAOYSA-M.sdf b/structures_3d/HWCKGOZZJDHMNC-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..db6125dd3c41037de2f97d5db3e5824ff251636f --- /dev/null +++ b/structures_3d/HWCKGOZZJDHMNC-UHFFFAOYSA-M.sdf @@ -0,0 +1,64 @@ + + RDKit 3D + + 30 28 0 0 0 0 0 0 0 0999 V2000 + -4.9906 0.7136 -2.4319 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3382 0.6583 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6403 2.0413 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0785 -0.4103 -0.4447 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6338 -0.4568 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2784 0.8224 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5883 -0.1580 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2382 -1.1910 1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3223 -1.8132 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8177 -2.1020 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2342 0.2962 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4634 0.7018 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1719 2.4547 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8178 2.7345 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5512 2.0373 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8916 -1.2912 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0146 -0.6988 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1814 1.6340 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3526 0.6547 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8806 1.1490 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2741 0.8281 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6699 -0.1227 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4981 -2.2097 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7957 -0.9697 2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8234 -1.1643 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0571 -1.8476 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2110 -2.5724 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4116 -1.3399 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0078 -3.0536 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1997 -2.2091 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 4 9 1 0 + 9 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 3 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 + 8 24 1 0 + 8 25 1 0 + 9 26 1 0 + 9 27 1 0 + 10 28 1 0 + 10 29 1 0 + 10 30 1 0 +M CHG 2 1 -1 4 1 +M END diff --git a/structures_3d/HWCKGOZZJDHMNC-UHFFFAOYSA-M.xyz b/structures_3d/HWCKGOZZJDHMNC-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8e78bbcfbeb50e6eea681ce9cf4562b571de82d3 --- /dev/null +++ b/structures_3d/HWCKGOZZJDHMNC-UHFFFAOYSA-M.xyz @@ -0,0 +1,32 @@ +30 + +Br -4.990559 0.713629 -2.431906 +C 0.338231 0.658259 -1.506140 +C 0.640321 2.041290 -0.949415 +N -0.078512 -0.410273 -0.444741 +C -1.633849 -0.456789 -0.337074 +C -2.278369 0.822368 0.162512 +C 0.588335 -0.157982 0.926613 +C 0.238166 -1.191012 1.988010 +C 0.322307 -1.813185 -1.019762 +C 1.817747 -2.102026 -0.996508 +H 1.234233 0.296156 -2.015398 +H -0.463444 0.701815 -2.251759 +H -0.171923 2.454691 -0.350044 +H 0.817760 2.734510 -1.778964 +H 1.551193 2.037278 -0.342431 +H -1.891563 -1.291228 0.323022 +H -2.014590 -0.698772 -1.336838 +H -2.181431 1.633951 -0.562701 +H -3.352580 0.654659 0.298927 +H -1.880622 1.149030 1.125870 +H 0.274095 0.828070 1.278633 +H 1.669942 -0.122695 0.761127 +H 0.498113 -2.209679 1.691487 +H 0.795682 -0.969687 2.904732 +H -0.823351 -1.164264 2.249001 +H -0.057057 -1.847576 -2.048122 +H -0.211048 -2.572350 -0.437299 +H 2.411561 -1.339919 -1.505492 +H 2.007842 -3.053642 -1.504995 +H 2.199748 -2.209052 0.022308 diff --git a/structures_3d/HWQSZPUCHJKWLS-UHFFFAOYSA-N.pdb b/structures_3d/HWQSZPUCHJKWLS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c29fd1f5b8fc9ed21e76d2afdefc8cccd628b41e --- /dev/null +++ b/structures_3d/HWQSZPUCHJKWLS-UHFFFAOYSA-N.pdb @@ -0,0 +1,49 @@ +HETATM 1 C1 UNL 1 -3.537 -1.841 0.367 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.198 -0.544 -0.355 1.00 0.00 C +HETATM 3 N1 UNL 1 -2.083 0.150 0.303 1.00 0.00 N +HETATM 4 C3 UNL 1 -2.464 1.138 1.323 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.604 2.526 0.714 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.754 -0.104 -0.020 1.00 0.00 C +HETATM 7 C6 UNL 1 0.305 0.650 0.512 1.00 0.00 C +HETATM 8 C7 UNL 1 1.636 0.380 0.176 1.00 0.00 C +HETATM 9 C8 UNL 1 1.981 -0.639 -0.694 1.00 0.00 C +HETATM 10 C9 UNL 1 0.960 -1.406 -1.238 1.00 0.00 C +HETATM 11 C10 UNL 1 -0.379 -1.136 -0.903 1.00 0.00 C +HETATM 12 C11 UNL 1 3.383 -0.865 -1.000 1.00 0.00 C +HETATM 13 C12 UNL 1 4.330 -0.090 -0.444 1.00 0.00 C +HETATM 14 C13 UNL 1 3.987 1.009 0.489 1.00 0.00 C +HETATM 15 O1 UNL 1 4.819 1.736 1.015 1.00 0.00 O +HETATM 16 O2 UNL 1 2.629 1.191 0.756 1.00 0.00 O +HETATM 17 C14 UNL 1 5.727 -0.406 -0.823 1.00 0.00 C +HETATM 18 O3 UNL 1 6.716 0.189 -0.418 1.00 0.00 O +HETATM 19 H1 UNL 1 -2.692 -2.536 0.370 1.00 0.00 H +HETATM 20 H2 UNL 1 -3.813 -1.650 1.409 1.00 0.00 H +HETATM 21 H3 UNL 1 -4.381 -2.336 -0.122 1.00 0.00 H +HETATM 22 H4 UNL 1 -2.995 -0.727 -1.416 1.00 0.00 H +HETATM 23 H5 UNL 1 -4.089 0.098 -0.348 1.00 0.00 H +HETATM 24 H6 UNL 1 -1.761 1.148 2.164 1.00 0.00 H +HETATM 25 H7 UNL 1 -3.427 0.857 1.768 1.00 0.00 H +HETATM 26 H8 UNL 1 -3.361 2.534 -0.077 1.00 0.00 H +HETATM 27 H9 UNL 1 -1.664 2.875 0.276 1.00 0.00 H +HETATM 28 H10 UNL 1 -2.908 3.246 1.481 1.00 0.00 H +HETATM 29 H11 UNL 1 0.127 1.475 1.194 1.00 0.00 H +HETATM 30 H12 UNL 1 1.174 -2.221 -1.925 1.00 0.00 H +HETATM 31 H13 UNL 1 -1.127 -1.780 -1.355 1.00 0.00 H +HETATM 32 H14 UNL 1 3.617 -1.674 -1.685 1.00 0.00 H +HETATM 33 H15 UNL 1 5.847 -1.248 -1.526 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 22 23 +CONECT 3 4 6 +CONECT 4 5 24 25 +CONECT 5 26 27 28 +CONECT 6 7 7 11 +CONECT 7 8 29 +CONECT 8 9 9 16 +CONECT 9 10 12 +CONECT 10 11 11 30 +CONECT 11 31 +CONECT 12 13 13 32 +CONECT 13 14 17 +CONECT 14 15 15 16 +CONECT 17 18 18 33 +END diff --git a/structures_3d/HWQSZPUCHJKWLS-UHFFFAOYSA-N.sdf b/structures_3d/HWQSZPUCHJKWLS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..19a25c9fff396468ac0c8f0c033195cf9fb6932c --- /dev/null +++ b/structures_3d/HWQSZPUCHJKWLS-UHFFFAOYSA-N.sdf @@ -0,0 +1,72 @@ + + RDKit 3D + + 33 34 0 0 0 0 0 0 0 0999 V2000 + -3.5366 -1.8407 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1983 -0.5443 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0830 0.1502 0.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4635 1.1385 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6042 2.5263 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7543 -0.1038 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3051 0.6499 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6357 0.3802 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9807 -0.6386 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9599 -1.4056 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3787 -1.1363 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3830 -0.8646 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3295 -0.0903 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9870 1.0090 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8192 1.7362 1.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6291 1.1908 0.7558 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7273 -0.4060 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7159 0.1887 -0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6919 -2.5361 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8127 -1.6497 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3815 -2.3358 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9954 -0.7270 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0885 0.0977 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7611 1.1476 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4268 0.8568 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3614 2.5338 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6643 2.8750 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9083 3.2458 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1273 1.4747 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1743 -2.2206 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1274 -1.7803 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6169 -1.6736 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8469 -1.2478 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 11 6 1 0 + 16 8 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 2 23 1 0 + 4 24 1 0 + 4 25 1 0 + 5 26 1 0 + 5 27 1 0 + 5 28 1 0 + 7 29 1 0 + 10 30 1 0 + 11 31 1 0 + 12 32 1 0 + 17 33 1 0 +M END diff --git a/structures_3d/HWQSZPUCHJKWLS-UHFFFAOYSA-N.xyz b/structures_3d/HWQSZPUCHJKWLS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a19aaa6a889243840f2ddd62c2d08b508135d09f --- /dev/null +++ b/structures_3d/HWQSZPUCHJKWLS-UHFFFAOYSA-N.xyz @@ -0,0 +1,35 @@ +33 + +C -3.536645 -1.840695 0.367013 +C -3.198254 -0.544258 -0.354984 +N -2.082979 0.150175 0.303119 +C -2.463519 1.138461 1.323285 +C -2.604246 2.526346 0.714491 +C -0.754279 -0.103813 -0.019681 +C 0.305121 0.649896 0.512149 +C 1.635665 0.380177 0.175554 +C 1.980651 -0.638571 -0.693683 +C 0.959928 -1.405564 -1.238494 +C -0.378693 -1.136339 -0.902901 +C 3.382993 -0.864631 -0.999621 +C 4.329529 -0.090283 -0.443891 +C 3.987044 1.009031 0.489171 +O 4.819238 1.736235 1.014957 +O 2.629066 1.190811 0.755844 +C 5.727333 -0.405994 -0.823050 +O 6.715872 0.188653 -0.417515 +H -2.691949 -2.536098 0.370476 +H -3.812666 -1.649714 1.409345 +H -4.381461 -2.335753 -0.121952 +H -2.995447 -0.727041 -1.416116 +H -4.088545 0.097687 -0.347886 +H -1.761098 1.147582 2.164184 +H -3.426751 0.856778 1.767832 +H -3.361356 2.533803 -0.076599 +H -1.664318 2.875002 0.276235 +H -2.908272 3.245805 1.481193 +H 0.127310 1.474673 1.193870 +H 1.174339 -2.220624 -1.925126 +H -1.127360 -1.780315 -1.355246 +H 3.616856 -1.673577 -1.684805 +H 5.846892 -1.247845 -1.526447 diff --git a/structures_3d/HWYNRVXFYFQSID-UHFFFAOYSA-M.pdb b/structures_3d/HWYNRVXFYFQSID-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..44cb52c0ad427d4b5ca871e9506af8a2ecd5e296 --- /dev/null +++ b/structures_3d/HWYNRVXFYFQSID-UHFFFAOYSA-M.pdb @@ -0,0 +1,58 @@ +HETATM 1 C1 UNL 1 -5.444 -1.071 1.056 1.00 0.00 C +HETATM 2 N1 UNL 1 -4.496 -0.235 0.250 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -3.200 -0.325 0.374 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.552 -1.185 1.411 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.223 -1.269 1.530 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.303 -0.525 0.649 1.00 0.00 C +HETATM 7 N2 UNL 1 0.972 -0.649 0.812 1.00 0.00 N +HETATM 8 C6 UNL 1 1.804 0.089 -0.064 1.00 0.00 C +HETATM 9 C7 UNL 1 1.255 0.914 -1.062 1.00 0.00 C +HETATM 10 C8 UNL 1 2.068 1.641 -1.927 1.00 0.00 C +HETATM 11 C9 UNL 1 3.453 1.555 -1.805 1.00 0.00 C +HETATM 12 C10 UNL 1 4.038 0.743 -0.822 1.00 0.00 C +HETATM 13 C11 UNL 1 5.435 0.661 -0.706 1.00 0.00 C +HETATM 14 C12 UNL 1 6.027 -0.143 0.268 1.00 0.00 C +HETATM 15 C13 UNL 1 5.231 -0.876 1.139 1.00 0.00 C +HETATM 16 C14 UNL 1 3.840 -0.805 1.036 1.00 0.00 C +HETATM 17 C15 UNL 1 3.213 -0.000 0.061 1.00 0.00 C +HETATM 18 O1 UNL 1 -0.104 1.050 -1.243 1.00 0.00 O +HETATM 19 C16 UNL 1 -0.926 0.334 -0.387 1.00 0.00 C +HETATM 20 C17 UNL 1 -2.256 0.424 -0.510 1.00 0.00 C +HETATM 21 C18 UNL 1 -5.152 0.711 -0.710 1.00 0.00 C +HETATM 22 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 23 H1 UNL 1 -5.112 -2.112 1.030 1.00 0.00 H +HETATM 24 H2 UNL 1 -6.444 -1.021 0.617 1.00 0.00 H +HETATM 25 H3 UNL 1 -5.461 -0.677 2.075 1.00 0.00 H +HETATM 26 H4 UNL 1 -3.156 -1.755 2.109 1.00 0.00 H +HETATM 27 H5 UNL 1 -0.754 -1.890 2.288 1.00 0.00 H +HETATM 28 H6 UNL 1 1.632 2.275 -2.694 1.00 0.00 H +HETATM 29 H7 UNL 1 4.078 2.128 -2.487 1.00 0.00 H +HETATM 30 H8 UNL 1 6.080 1.226 -1.377 1.00 0.00 H +HETATM 31 H9 UNL 1 7.111 -0.196 0.345 1.00 0.00 H +HETATM 32 H10 UNL 1 5.688 -1.504 1.899 1.00 0.00 H +HETATM 33 H11 UNL 1 3.237 -1.388 1.730 1.00 0.00 H +HETATM 34 H12 UNL 1 -2.641 1.061 -1.299 1.00 0.00 H +HETATM 35 H13 UNL 1 -6.215 0.801 -0.470 1.00 0.00 H +HETATM 36 H14 UNL 1 -5.028 0.312 -1.720 1.00 0.00 H +HETATM 37 H15 UNL 1 -4.694 1.698 -0.606 1.00 0.00 H +CONECT 1 2 23 24 25 +CONECT 2 3 3 21 +CONECT 3 4 20 +CONECT 4 5 5 26 +CONECT 5 6 27 +CONECT 6 7 7 19 +CONECT 7 8 +CONECT 8 9 9 17 +CONECT 9 10 18 +CONECT 10 11 11 28 +CONECT 11 12 29 +CONECT 12 13 13 17 +CONECT 13 14 30 +CONECT 14 15 15 31 +CONECT 15 16 32 +CONECT 16 17 17 33 +CONECT 18 19 +CONECT 19 20 20 +CONECT 20 34 +CONECT 21 35 36 37 +END diff --git a/structures_3d/HWYNRVXFYFQSID-UHFFFAOYSA-M.sdf b/structures_3d/HWYNRVXFYFQSID-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..df8f34e1b4d4eff32ce543fdf5a9c0afeae17738 --- /dev/null +++ b/structures_3d/HWYNRVXFYFQSID-UHFFFAOYSA-M.sdf @@ -0,0 +1,82 @@ + + RDKit 3D + + 37 39 0 0 0 0 0 0 0 0999 V2000 + -5.4436 -1.0706 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4957 -0.2353 0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2002 -0.3249 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5518 -1.1848 1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2232 -1.2690 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3034 -0.5247 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9716 -0.6485 0.8116 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8043 0.0891 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2547 0.9136 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0677 1.6411 -1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4525 1.5546 -1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0379 0.7430 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4352 0.6610 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0274 -0.1428 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2309 -0.8758 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8405 -0.8049 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2134 -0.0001 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1044 1.0500 -1.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9262 0.3342 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2560 0.4241 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1519 0.7109 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1119 -2.1120 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4438 -1.0206 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4614 -0.6771 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1564 -1.7548 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7538 -1.8899 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6316 2.2746 -2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0777 2.1285 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0797 1.2259 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1107 -0.1956 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6884 -1.5036 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2372 -1.3880 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6409 1.0611 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2148 0.8012 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0282 0.3118 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6941 1.6983 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 3 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 9 18 1 0 + 18 19 1 0 + 19 20 2 0 + 2 21 1 0 + 20 3 1 0 + 19 6 1 0 + 17 8 1 0 + 17 12 1 0 + 1 23 1 0 + 1 24 1 0 + 1 25 1 0 + 4 26 1 0 + 5 27 1 0 + 10 28 1 0 + 11 29 1 0 + 13 30 1 0 + 14 31 1 0 + 15 32 1 0 + 16 33 1 0 + 20 34 1 0 + 21 35 1 0 + 21 36 1 0 + 21 37 1 0 +M CHG 2 2 1 22 -1 +M END diff --git a/structures_3d/HWYNRVXFYFQSID-UHFFFAOYSA-M.xyz b/structures_3d/HWYNRVXFYFQSID-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1bdb0773c2b4ced830f285568b6ec9e2bb28322d --- /dev/null +++ b/structures_3d/HWYNRVXFYFQSID-UHFFFAOYSA-M.xyz @@ -0,0 +1,39 @@ +37 + +C -5.443645 -1.070556 1.055970 +N -4.495668 -0.235268 0.249615 +C -3.200196 -0.324903 0.373599 +C -2.551781 -1.184818 1.410987 +C -1.223153 -1.268992 1.529813 +C -0.303442 -0.524728 0.648744 +N 0.971576 -0.648545 0.811593 +C 1.804347 0.089143 -0.064081 +C 1.254678 0.913551 -1.062021 +C 2.067677 1.641079 -1.926638 +C 3.452503 1.554627 -1.805309 +C 4.037932 0.742992 -0.822117 +C 5.435247 0.661027 -0.706008 +C 6.027447 -0.142845 0.267827 +C 5.230897 -0.875785 1.138887 +C 3.840469 -0.804856 1.036137 +C 3.213424 -0.000135 0.060908 +O -0.104398 1.049967 -1.242777 +C -0.926203 0.334217 -0.387471 +C -2.255987 0.424061 -0.510016 +C -5.151944 0.710943 -0.710070 +Cl 0.000000 0.000000 0.000000 +H -5.111906 -2.111981 1.030021 +H -6.443800 -1.020576 0.617162 +H -5.461369 -0.677087 2.075336 +H -3.156380 -1.754786 2.108703 +H -0.753760 -1.889945 2.288111 +H 1.631569 2.274627 -2.693841 +H 4.077715 2.128485 -2.487436 +H 6.079709 1.225866 -1.376959 +H 7.110658 -0.195625 0.344885 +H 5.688447 -1.503550 1.899272 +H 3.237246 -1.387988 1.729525 +H -2.640854 1.061055 -1.299176 +H -6.214778 0.801213 -0.470109 +H -5.028211 0.311810 -1.719835 +H -4.694067 1.698309 -0.606309 diff --git a/structures_3d/HXDOZKJGKXYMEW-UHFFFAOYSA-N.pdb b/structures_3d/HXDOZKJGKXYMEW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..88dd196b06e6549c832220335d5a1da53b832c85 --- /dev/null +++ b/structures_3d/HXDOZKJGKXYMEW-UHFFFAOYSA-N.pdb @@ -0,0 +1,29 @@ +HETATM 1 C1 UNL 1 -2.661 -0.458 -0.572 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.875 -0.069 0.671 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.403 0.073 0.380 1.00 0.00 C +HETATM 4 C4 UNL 1 0.454 -1.031 0.489 1.00 0.00 C +HETATM 5 C5 UNL 1 1.816 -0.904 0.205 1.00 0.00 C +HETATM 6 C6 UNL 1 2.319 0.330 -0.194 1.00 0.00 C +HETATM 7 C7 UNL 1 1.485 1.433 -0.314 1.00 0.00 C +HETATM 8 C8 UNL 1 0.124 1.306 -0.029 1.00 0.00 C +HETATM 9 O1 UNL 1 3.642 0.498 -0.481 1.00 0.00 O +HETATM 10 H1 UNL 1 -2.558 0.297 -1.359 1.00 0.00 H +HETATM 11 H2 UNL 1 -3.725 -0.554 -0.332 1.00 0.00 H +HETATM 12 H3 UNL 1 -2.317 -1.415 -0.977 1.00 0.00 H +HETATM 13 H4 UNL 1 -2.025 -0.822 1.454 1.00 0.00 H +HETATM 14 H5 UNL 1 -2.264 0.873 1.076 1.00 0.00 H +HETATM 15 H6 UNL 1 0.063 -1.999 0.797 1.00 0.00 H +HETATM 16 H7 UNL 1 2.461 -1.772 0.298 1.00 0.00 H +HETATM 17 H8 UNL 1 1.891 2.390 -0.629 1.00 0.00 H +HETATM 18 H9 UNL 1 -0.522 2.175 -0.131 1.00 0.00 H +HETATM 19 H10 UNL 1 4.095 -0.351 -0.353 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 13 14 +CONECT 3 4 8 8 +CONECT 4 5 5 15 +CONECT 5 6 16 +CONECT 6 7 7 9 +CONECT 7 8 17 +CONECT 8 18 +CONECT 9 19 +END diff --git a/structures_3d/HXDOZKJGKXYMEW-UHFFFAOYSA-N.sdf b/structures_3d/HXDOZKJGKXYMEW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ca6fd755cb43a02403e22d6ef2e2c2708216b0fb --- /dev/null +++ b/structures_3d/HXDOZKJGKXYMEW-UHFFFAOYSA-N.sdf @@ -0,0 +1,43 @@ + + RDKit 3D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -2.6613 -0.4576 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8749 -0.0693 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4026 0.0734 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4544 -1.0313 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8162 -0.9043 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3195 0.3295 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4846 1.4334 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1241 1.3061 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6417 0.4982 -0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5580 0.2968 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7249 -0.5538 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3168 -1.4151 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0250 -0.8217 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2639 0.8726 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0632 -1.9987 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4606 -1.7723 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8906 2.3901 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5222 2.1748 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0948 -0.3509 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 8 3 2 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 4 15 1 0 + 5 16 1 0 + 7 17 1 0 + 8 18 1 0 + 9 19 1 0 +M END diff --git a/structures_3d/HXDOZKJGKXYMEW-UHFFFAOYSA-N.xyz b/structures_3d/HXDOZKJGKXYMEW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..271089bcc965a8c9ab1bb4d8334ad6f0813dee26 --- /dev/null +++ b/structures_3d/HXDOZKJGKXYMEW-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C -2.661287 -0.457553 -0.572119 +C -1.874912 -0.069291 0.670558 +C -0.402596 0.073362 0.380304 +C 0.454424 -1.031327 0.489412 +C 1.816209 -0.904305 0.205127 +C 2.319462 0.329544 -0.193557 +C 1.484607 1.433386 -0.313520 +C 0.124129 1.306130 -0.029426 +O 3.641723 0.498186 -0.481256 +H -2.558042 0.296808 -1.359492 +H -3.724878 -0.553845 -0.332100 +H -2.316818 -1.415074 -0.977298 +H -2.025015 -0.821655 1.454427 +H -2.263926 0.872584 1.076246 +H 0.063157 -1.998666 0.796551 +H 2.460623 -1.772285 0.298402 +H 1.890600 2.390118 -0.628749 +H -0.522215 2.174801 -0.130591 +H 4.094756 -0.350920 -0.352918 diff --git a/structures_3d/HXHWSAZORRCQMX-UHFFFAOYSA-N.pdb b/structures_3d/HXHWSAZORRCQMX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..24265447eba94c433afacdb5af983858cab50ad4 --- /dev/null +++ b/structures_3d/HXHWSAZORRCQMX-UHFFFAOYSA-N.pdb @@ -0,0 +1,50 @@ +HETATM 1 C1 UNL 1 -3.848 1.367 -1.060 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.033 0.478 -0.714 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.656 -0.948 -0.312 1.00 0.00 C +HETATM 4 S1 UNL 1 -3.811 -1.046 1.308 1.00 0.00 S +HETATM 5 C4 UNL 1 -2.095 -1.053 0.807 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.593 -2.043 -0.048 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.243 -2.055 -0.431 1.00 0.00 C +HETATM 8 C7 UNL 1 0.607 -1.062 0.072 1.00 0.00 C +HETATM 9 C8 UNL 1 0.094 -0.104 0.936 1.00 0.00 C +HETATM 10 N1 UNL 1 1.174 0.685 1.236 1.00 0.00 N +HETATM 11 C9 UNL 1 2.269 0.201 0.563 1.00 0.00 C +HETATM 12 N2 UNL 1 3.487 0.811 0.685 1.00 0.00 N +HETATM 13 C10 UNL 1 4.607 0.376 0.039 1.00 0.00 C +HETATM 14 O1 UNL 1 5.629 1.210 0.391 1.00 0.00 O +HETATM 15 C11 UNL 1 6.881 0.877 -0.213 1.00 0.00 C +HETATM 16 O2 UNL 1 4.741 -0.568 -0.721 1.00 0.00 O +HETATM 17 N3 UNL 1 1.944 -0.854 -0.146 1.00 0.00 N +HETATM 18 C12 UNL 1 -1.245 -0.067 1.335 1.00 0.00 C +HETATM 19 H1 UNL 1 -4.202 2.311 -1.487 1.00 0.00 H +HETATM 20 H2 UNL 1 -3.195 0.888 -1.796 1.00 0.00 H +HETATM 21 H3 UNL 1 -3.256 1.613 -0.174 1.00 0.00 H +HETATM 22 H4 UNL 1 -5.678 0.418 -1.599 1.00 0.00 H +HETATM 23 H5 UNL 1 -5.633 0.953 0.072 1.00 0.00 H +HETATM 24 H6 UNL 1 -4.072 -1.430 -1.102 1.00 0.00 H +HETATM 25 H7 UNL 1 -5.579 -1.530 -0.210 1.00 0.00 H +HETATM 26 H8 UNL 1 -2.243 -2.830 -0.423 1.00 0.00 H +HETATM 27 H9 UNL 1 0.147 -2.818 -1.095 1.00 0.00 H +HETATM 28 H10 UNL 1 1.165 1.485 1.848 1.00 0.00 H +HETATM 29 H11 UNL 1 3.609 1.621 1.270 1.00 0.00 H +HETATM 30 H12 UNL 1 6.812 0.946 -1.303 1.00 0.00 H +HETATM 31 H13 UNL 1 7.625 1.599 0.133 1.00 0.00 H +HETATM 32 H14 UNL 1 7.202 -0.124 0.095 1.00 0.00 H +HETATM 33 H15 UNL 1 -1.614 0.693 2.016 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 22 23 +CONECT 3 4 24 25 +CONECT 4 5 +CONECT 5 6 6 18 +CONECT 6 7 26 +CONECT 7 8 8 27 +CONECT 8 9 17 +CONECT 9 10 18 18 +CONECT 10 11 28 +CONECT 11 12 17 17 +CONECT 12 13 29 +CONECT 13 14 16 16 +CONECT 14 15 +CONECT 15 30 31 32 +CONECT 18 33 +END diff --git a/structures_3d/HXHWSAZORRCQMX-UHFFFAOYSA-N.sdf b/structures_3d/HXHWSAZORRCQMX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3ad91381d63fd9632033b862a57a6a131af44feb --- /dev/null +++ b/structures_3d/HXHWSAZORRCQMX-UHFFFAOYSA-N.sdf @@ -0,0 +1,72 @@ + + RDKit 3D + + 33 34 0 0 0 0 0 0 0 0999 V2000 + -3.8478 1.3670 -1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0326 0.4780 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6559 -0.9484 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8113 -1.0456 1.3079 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0946 -1.0531 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5926 -2.0430 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2429 -2.0554 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6067 -1.0615 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0936 -0.1038 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1739 0.6848 1.2364 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2689 0.2011 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4867 0.8112 0.6854 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6072 0.3763 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6293 1.2095 0.3907 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8811 0.8766 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7412 -0.5680 -0.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9440 -0.8538 -0.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2453 -0.0672 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2016 2.3111 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1948 0.8875 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2565 1.6131 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6782 0.4176 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6326 0.9526 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0717 -1.4296 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5789 -1.5299 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2428 -2.8299 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1475 -2.8182 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1650 1.4850 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6085 1.6211 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8124 0.9463 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6254 1.5994 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2022 -0.1235 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6137 0.6928 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 2 0 + 11 17 2 0 + 9 18 2 0 + 18 5 1 0 + 17 8 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 2 23 1 0 + 3 24 1 0 + 3 25 1 0 + 6 26 1 0 + 7 27 1 0 + 10 28 1 0 + 12 29 1 0 + 15 30 1 0 + 15 31 1 0 + 15 32 1 0 + 18 33 1 0 +M END diff --git a/structures_3d/HXHWSAZORRCQMX-UHFFFAOYSA-N.xyz b/structures_3d/HXHWSAZORRCQMX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..88ca052ee0d214ecf0ffe4668a3df0ec6657694f --- /dev/null +++ b/structures_3d/HXHWSAZORRCQMX-UHFFFAOYSA-N.xyz @@ -0,0 +1,35 @@ +33 + +C -3.847758 1.367045 -1.059941 +C -5.032593 0.477958 -0.714051 +C -4.655913 -0.948398 -0.312221 +S -3.811344 -1.045609 1.307866 +C -2.094604 -1.053064 0.807222 +C -1.592566 -2.042983 -0.047916 +C -0.242902 -2.055378 -0.430545 +C 0.606727 -1.061523 0.072023 +C 0.093555 -0.103844 0.935934 +N 1.173937 0.684807 1.236357 +C 2.268905 0.201087 0.562854 +N 3.486711 0.811219 0.685426 +C 4.607155 0.376303 0.039362 +O 5.629308 1.209538 0.390681 +C 6.881144 0.876601 -0.213119 +O 4.741228 -0.568021 -0.721457 +N 1.943980 -0.853826 -0.145786 +C -1.245279 -0.067245 1.334862 +H -4.201626 2.311070 -1.487187 +H -3.194841 0.887510 -1.795936 +H -3.256490 1.613072 -0.174152 +H -5.678152 0.417643 -1.599242 +H -5.632606 0.952575 0.071729 +H -4.071703 -1.429645 -1.102093 +H -5.578910 -1.529899 -0.209811 +H -2.242788 -2.829879 -0.422883 +H 0.147496 -2.818219 -1.095289 +H 1.165036 1.484981 1.848301 +H 3.608517 1.621066 1.270016 +H 6.812412 0.946333 -1.303277 +H 7.625379 1.599432 0.132542 +H 7.202235 -0.123507 0.094654 +H -1.613651 0.692799 2.015799 diff --git a/structures_3d/HXKUNMZSOVDSNR-UHFFFAOYSA-Q.pdb b/structures_3d/HXKUNMZSOVDSNR-UHFFFAOYSA-Q.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5f6931c3c7b6c15f9eb1af72843de6670e37d84a --- /dev/null +++ b/structures_3d/HXKUNMZSOVDSNR-UHFFFAOYSA-Q.pdb @@ -0,0 +1,183 @@ +HETATM 1 N1 UNL 1 -0.269 4.219 5.674 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 -1.697 3.935 5.397 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.787 2.505 4.886 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.174 2.054 4.447 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.260 0.537 4.149 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.378 -0.010 2.991 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.880 -0.000 3.374 1.00 0.00 C +HETATM 8 O1 UNL 1 -0.454 -0.310 4.490 1.00 0.00 O +HETATM 9 N2 UNL 1 -0.019 0.320 2.351 1.00 0.00 N +HETATM 10 C7 UNL 1 1.439 0.339 2.534 1.00 0.00 C +HETATM 11 C8 UNL 1 2.070 0.419 1.133 1.00 0.00 C +HETATM 12 O2 UNL 1 1.406 0.814 0.169 1.00 0.00 O +HETATM 13 N3 UNL 1 3.375 0.004 1.035 1.00 0.00 N +HETATM 14 C9 UNL 1 4.159 0.112 -0.202 1.00 0.00 C +HETATM 15 C10 UNL 1 4.992 1.411 -0.106 1.00 0.00 C +HETATM 16 O3 UNL 1 4.754 2.402 -0.785 1.00 0.00 O +HETATM 17 N4 UNL 1 6.006 1.362 0.823 1.00 0.00 N +HETATM 18 C11 UNL 1 6.980 2.435 1.011 1.00 0.00 C +HETATM 19 C12 UNL 1 8.433 1.975 0.838 1.00 0.00 C +HETATM 20 O4 UNL 1 9.409 2.684 1.103 1.00 0.00 O +HETATM 21 N5 UNL 1 8.577 0.694 0.368 1.00 0.00 N +HETATM 22 C13 UNL 1 9.856 0.060 0.091 1.00 0.00 C +HETATM 23 C14 UNL 1 9.660 -1.455 0.327 1.00 0.00 C +HETATM 24 O5 UNL 1 8.544 -1.969 0.472 1.00 0.00 O +HETATM 25 N6 UNL 1 10.800 -2.201 0.333 1.00 0.00 N +HETATM 26 C15 UNL 1 10.371 0.379 -1.334 1.00 0.00 C +HETATM 27 C16 UNL 1 9.431 -0.115 -2.417 1.00 0.00 C +HETATM 28 C17 UNL 1 9.527 -1.444 -2.884 1.00 0.00 C +HETATM 29 C18 UNL 1 8.574 -1.963 -3.759 1.00 0.00 C +HETATM 30 C19 UNL 1 7.535 -1.139 -4.178 1.00 0.00 C +HETATM 31 C20 UNL 1 7.439 0.182 -3.766 1.00 0.00 C +HETATM 32 C21 UNL 1 8.394 0.701 -2.899 1.00 0.00 C +HETATM 33 O6 UNL 1 6.575 -1.633 -5.010 1.00 0.00 O +HETATM 34 C22 UNL 1 5.098 -1.097 -0.427 1.00 0.00 C +HETATM 35 O7 UNL 1 5.788 -1.403 0.797 1.00 0.00 O +HETATM 36 C23 UNL 1 4.344 -2.339 -0.892 1.00 0.00 C +HETATM 37 C24 UNL 1 1.910 1.492 3.457 1.00 0.00 C +HETATM 38 O8 UNL 1 1.256 2.755 3.202 1.00 0.00 O +HETATM 39 N7 UNL 1 -2.694 0.590 1.684 1.00 0.00 N +HETATM 40 C25 UNL 1 -3.822 0.179 1.001 1.00 0.00 C +HETATM 41 O9 UNL 1 -4.547 -0.712 1.446 1.00 0.00 O +HETATM 42 C26 UNL 1 -4.152 0.934 -0.323 1.00 0.00 C +HETATM 43 N8 UNL 1 -5.527 0.580 -0.817 1.00 0.00 N +HETATM 44 C27 UNL 1 -5.656 -0.854 -1.233 1.00 0.00 C +HETATM 45 C28 UNL 1 -6.719 -1.565 -0.340 1.00 0.00 C +HETATM 46 O10 UNL 1 -6.673 -2.775 -0.095 1.00 0.00 O +HETATM 47 N9 UNL 1 -7.738 -0.746 0.103 1.00 0.00 N +HETATM 48 C29 UNL 1 -8.936 -1.263 -0.308 1.00 0.00 C +HETATM 49 O11 UNL 1 -9.296 -1.244 -1.484 1.00 0.00 O +HETATM 50 C30 UNL 1 -9.746 -1.952 0.819 1.00 0.00 C +HETATM 51 C31 UNL 1 -11.250 -2.134 0.443 1.00 0.00 C +HETATM 52 O12 UNL 1 -11.421 -3.222 -0.454 1.00 0.00 O +HETATM 53 C32 UNL 1 -11.956 -0.891 -0.101 1.00 0.00 C +HETATM 54 N10 UNL 1 -9.643 -1.198 2.138 1.00 0.00 N1+ +HETATM 55 C33 UNL 1 -6.100 -0.917 -2.702 1.00 0.00 C +HETATM 56 C34 UNL 1 -3.079 0.945 -1.435 1.00 0.00 C +HETATM 57 C35 UNL 1 -2.164 -0.268 -1.686 1.00 0.00 C +HETATM 58 C36 UNL 1 -2.452 -1.164 -2.903 1.00 0.00 C +HETATM 59 N11 UNL 1 -2.571 -0.422 -4.177 1.00 0.00 N +HETATM 60 C37 UNL 1 -2.644 -0.979 -5.405 1.00 0.00 C +HETATM 61 N12 UNL 1 -2.511 -2.292 -5.606 1.00 0.00 N1+ +HETATM 62 N13 UNL 1 -2.869 -0.182 -6.456 1.00 0.00 N +HETATM 63 H1 UNL 1 -0.120 5.199 5.955 1.00 0.00 H +HETATM 64 H2 UNL 1 0.338 4.036 4.849 1.00 0.00 H +HETATM 65 H3 UNL 1 0.081 3.631 6.445 1.00 0.00 H +HETATM 66 H4 UNL 1 -2.244 4.069 6.339 1.00 0.00 H +HETATM 67 H5 UNL 1 -2.052 4.663 4.656 1.00 0.00 H +HETATM 68 H6 UNL 1 -1.423 1.826 5.663 1.00 0.00 H +HETATM 69 H7 UNL 1 -1.120 2.420 4.026 1.00 0.00 H +HETATM 70 H8 UNL 1 -3.505 2.633 3.573 1.00 0.00 H +HETATM 71 H9 UNL 1 -3.898 2.267 5.257 1.00 0.00 H +HETATM 72 H10 UNL 1 -2.994 -0.004 5.072 1.00 0.00 H +HETATM 73 H11 UNL 1 -4.312 0.292 3.951 1.00 0.00 H +HETATM 74 H12 UNL 1 -2.613 -1.082 2.907 1.00 0.00 H +HETATM 75 H13 UNL 1 -0.352 0.323 1.392 1.00 0.00 H +HETATM 76 H14 UNL 1 1.730 -0.625 2.972 1.00 0.00 H +HETATM 77 H15 UNL 1 3.865 -0.407 1.823 1.00 0.00 H +HETATM 78 H16 UNL 1 3.485 0.228 -1.059 1.00 0.00 H +HETATM 79 H17 UNL 1 6.201 0.466 1.276 1.00 0.00 H +HETATM 80 H18 UNL 1 6.851 2.809 2.032 1.00 0.00 H +HETATM 81 H19 UNL 1 6.791 3.241 0.302 1.00 0.00 H +HETATM 82 H20 UNL 1 7.746 0.213 0.025 1.00 0.00 H +HETATM 83 H21 UNL 1 10.580 0.428 0.828 1.00 0.00 H +HETATM 84 H22 UNL 1 11.735 -1.801 0.376 1.00 0.00 H +HETATM 85 H23 UNL 1 10.721 -3.193 0.505 1.00 0.00 H +HETATM 86 H24 UNL 1 10.491 1.463 -1.451 1.00 0.00 H +HETATM 87 H25 UNL 1 11.361 -0.061 -1.491 1.00 0.00 H +HETATM 88 H26 UNL 1 10.340 -2.082 -2.555 1.00 0.00 H +HETATM 89 H27 UNL 1 8.640 -2.999 -4.065 1.00 0.00 H +HETATM 90 H28 UNL 1 6.650 0.832 -4.155 1.00 0.00 H +HETATM 91 H29 UNL 1 8.326 1.740 -2.583 1.00 0.00 H +HETATM 92 H30 UNL 1 7.054 -2.154 -5.684 1.00 0.00 H +HETATM 93 H31 UNL 1 5.861 -0.856 -1.183 1.00 0.00 H +HETATM 94 H32 UNL 1 6.571 -1.949 0.552 1.00 0.00 H +HETATM 95 H33 UNL 1 3.796 -2.147 -1.824 1.00 0.00 H +HETATM 96 H34 UNL 1 5.042 -3.168 -1.059 1.00 0.00 H +HETATM 97 H35 UNL 1 3.637 -2.692 -0.135 1.00 0.00 H +HETATM 98 H36 UNL 1 2.995 1.648 3.379 1.00 0.00 H +HETATM 99 H37 UNL 1 1.688 1.236 4.494 1.00 0.00 H +HETATM 100 H38 UNL 1 1.571 3.027 2.312 1.00 0.00 H +HETATM 101 H39 UNL 1 -2.248 1.462 1.441 1.00 0.00 H +HETATM 102 H40 UNL 1 -4.242 1.978 -0.026 1.00 0.00 H +HETATM 103 H41 UNL 1 -5.750 1.201 -1.609 1.00 0.00 H +HETATM 104 H42 UNL 1 -4.720 -1.398 -1.098 1.00 0.00 H +HETATM 105 H43 UNL 1 -7.522 0.180 -0.296 1.00 0.00 H +HETATM 106 H44 UNL 1 -9.295 -2.938 1.037 1.00 0.00 H +HETATM 107 H45 UNL 1 -11.783 -2.426 1.355 1.00 0.00 H +HETATM 108 H46 UNL 1 -11.128 -2.974 -1.359 1.00 0.00 H +HETATM 109 H47 UNL 1 -13.040 -1.044 -0.112 1.00 0.00 H +HETATM 110 H48 UNL 1 -11.667 -0.680 -1.142 1.00 0.00 H +HETATM 111 H49 UNL 1 -11.730 -0.019 0.516 1.00 0.00 H +HETATM 112 H50 UNL 1 -8.661 -1.183 2.466 1.00 0.00 H +HETATM 113 H51 UNL 1 -9.987 -0.230 2.067 1.00 0.00 H +HETATM 114 H52 UNL 1 -10.186 -1.687 2.865 1.00 0.00 H +HETATM 115 H53 UNL 1 -6.123 -1.952 -3.054 1.00 0.00 H +HETATM 116 H54 UNL 1 -7.103 -0.484 -2.832 1.00 0.00 H +HETATM 117 H55 UNL 1 -5.427 -0.339 -3.357 1.00 0.00 H +HETATM 118 H56 UNL 1 -3.538 1.258 -2.380 1.00 0.00 H +HETATM 119 H57 UNL 1 -2.398 1.767 -1.208 1.00 0.00 H +HETATM 120 H58 UNL 1 -1.158 0.140 -1.867 1.00 0.00 H +HETATM 121 H59 UNL 1 -2.050 -0.893 -0.788 1.00 0.00 H +HETATM 122 H60 UNL 1 -1.634 -1.890 -3.011 1.00 0.00 H +HETATM 123 H61 UNL 1 -3.384 -1.722 -2.760 1.00 0.00 H +HETATM 124 H62 UNL 1 -2.566 0.588 -4.159 1.00 0.00 H +HETATM 125 H63 UNL 1 -2.629 -2.705 -6.529 1.00 0.00 H +HETATM 126 H64 UNL 1 -2.255 -2.916 -4.854 1.00 0.00 H +HETATM 127 H65 UNL 1 -3.014 0.810 -6.331 1.00 0.00 H +HETATM 128 H66 UNL 1 -2.894 -0.532 -7.405 1.00 0.00 H +CONECT 1 2 63 64 65 +CONECT 2 3 66 67 +CONECT 3 4 68 69 +CONECT 4 5 70 71 +CONECT 5 6 72 73 +CONECT 6 7 39 74 +CONECT 7 8 8 9 +CONECT 9 10 75 +CONECT 10 11 37 76 +CONECT 11 12 12 13 +CONECT 13 14 77 +CONECT 14 15 34 78 +CONECT 15 16 16 17 +CONECT 17 18 79 +CONECT 18 19 80 81 +CONECT 19 20 20 21 +CONECT 21 22 82 +CONECT 22 23 26 83 +CONECT 23 24 24 25 +CONECT 25 84 85 +CONECT 26 27 86 87 +CONECT 27 28 32 32 +CONECT 28 29 29 88 +CONECT 29 30 89 +CONECT 30 31 31 33 +CONECT 31 32 90 +CONECT 32 91 +CONECT 33 92 +CONECT 34 35 36 93 +CONECT 35 94 +CONECT 36 95 96 97 +CONECT 37 38 98 99 +CONECT 38 100 +CONECT 39 40 101 +CONECT 40 41 41 42 +CONECT 42 43 56 102 +CONECT 43 44 103 +CONECT 44 45 55 104 +CONECT 45 46 46 47 +CONECT 47 48 105 +CONECT 48 49 49 50 +CONECT 50 51 54 106 +CONECT 51 52 53 107 +CONECT 52 108 +CONECT 53 109 110 111 +CONECT 54 112 113 114 +CONECT 55 115 116 117 +CONECT 56 57 118 119 +CONECT 57 58 120 121 +CONECT 58 59 122 123 +CONECT 59 60 124 +CONECT 60 61 61 62 +CONECT 61 125 126 +CONECT 62 127 128 +END diff --git a/structures_3d/HXKUNMZSOVDSNR-UHFFFAOYSA-Q.sdf b/structures_3d/HXKUNMZSOVDSNR-UHFFFAOYSA-Q.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0636ce57b91a6858a7b26488c31a4047c4a07c76 --- /dev/null +++ b/structures_3d/HXKUNMZSOVDSNR-UHFFFAOYSA-Q.sdf @@ -0,0 +1,262 @@ + + RDKit 3D + +128128 0 0 0 0 0 0 0 0999 V2000 + -0.2686 4.2191 5.6735 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6968 3.9348 5.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7870 2.5054 4.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1738 2.0541 4.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2604 0.5372 4.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3783 -0.0102 2.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8798 -0.0004 3.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4542 -0.3105 4.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0188 0.3199 2.3506 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4392 0.3389 2.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0700 0.4185 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4057 0.8138 0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3751 0.0035 1.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1589 0.1124 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9925 1.4112 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7536 2.4022 -0.7854 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0057 1.3621 0.8231 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9801 2.4354 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4328 1.9750 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4092 2.6841 1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5767 0.6943 0.3681 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8559 0.0601 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6601 -1.4555 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5441 -1.9689 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8005 -2.2009 0.3329 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3711 0.3794 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4309 -0.1153 -2.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5273 -1.4444 -2.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5739 -1.9630 -3.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5351 -1.1393 -4.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4394 0.1816 -3.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3937 0.7006 -2.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5754 -1.6328 -5.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0984 -1.0973 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7876 -1.4033 0.7974 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3443 -2.3390 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9095 1.4920 3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2558 2.7555 3.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6942 0.5901 1.6843 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8217 0.1794 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5465 -0.7116 1.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1524 0.9342 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5273 0.5798 -0.8174 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6556 -0.8536 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7186 -1.5652 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6733 -2.7755 -0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7378 -0.7457 0.1031 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9357 -1.2633 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2960 -1.2436 -1.4837 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7465 -1.9520 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2499 -2.1339 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4206 -3.2220 -0.4543 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9559 -0.8909 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6430 -1.1976 2.1381 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1004 -0.9173 -2.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0785 0.9447 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1638 -0.2678 -1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4519 -1.1641 -2.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5713 -0.4221 -4.1771 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6438 -0.9792 -5.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5107 -2.2917 -5.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8690 -0.1821 -6.4561 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1200 5.1985 5.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3376 4.0356 4.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0808 3.6311 6.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2442 4.0687 6.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0523 4.6631 4.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4233 1.8262 5.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1202 2.4201 4.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5050 2.6327 3.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8984 2.2669 5.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9944 -0.0038 5.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3120 0.2925 3.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6135 -1.0821 2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3521 0.3233 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7304 -0.6255 2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8653 -0.4069 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4855 0.2283 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2013 0.4663 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8508 2.8091 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7915 3.2409 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7460 0.2132 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5796 0.4280 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7350 -1.8008 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7211 -3.1935 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4908 1.4626 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3610 -0.0606 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3396 -2.0817 -2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6403 -2.9988 -4.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6503 0.8324 -4.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3261 1.7397 -2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0541 -2.1544 -5.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8611 -0.8560 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5709 -1.9493 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7957 -2.1466 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0417 -3.1684 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6374 -2.6917 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9948 1.6484 3.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6878 1.2359 4.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5712 3.0274 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2479 1.4623 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2423 1.9776 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7502 1.2010 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7202 -1.3979 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5224 0.1797 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2953 -2.9375 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7826 -2.4261 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1280 -2.9740 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0403 -1.0439 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6674 -0.6802 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7300 -0.0194 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6609 -1.1833 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9869 -0.2298 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1857 -1.6874 2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1229 -1.9520 -3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1026 -0.4843 -2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4273 -0.3393 -3.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5384 1.2576 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3980 1.7674 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1583 0.1398 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0501 -0.8935 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6335 -1.8902 -3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3837 -1.7218 -2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5664 0.5883 -4.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6289 -2.7050 -6.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2548 -2.9158 -4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0138 0.8096 -6.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8940 -0.5323 -7.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 22 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 30 33 1 0 + 14 34 1 0 + 34 35 1 0 + 34 36 1 0 + 10 37 1 0 + 37 38 1 0 + 6 39 1 0 + 39 40 1 0 + 40 41 2 0 + 40 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 2 0 + 45 47 1 0 + 47 48 1 0 + 48 49 2 0 + 48 50 1 0 + 50 51 1 0 + 51 52 1 0 + 51 53 1 0 + 50 54 1 0 + 44 55 1 0 + 42 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 2 0 + 60 62 1 0 + 32 27 2 0 + 1 63 1 0 + 1 64 1 0 + 1 65 1 0 + 2 66 1 0 + 2 67 1 0 + 3 68 1 0 + 3 69 1 0 + 4 70 1 0 + 4 71 1 0 + 5 72 1 0 + 5 73 1 0 + 6 74 1 0 + 9 75 1 0 + 10 76 1 0 + 13 77 1 0 + 14 78 1 0 + 17 79 1 0 + 18 80 1 0 + 18 81 1 0 + 21 82 1 0 + 22 83 1 0 + 25 84 1 0 + 25 85 1 0 + 26 86 1 0 + 26 87 1 0 + 28 88 1 0 + 29 89 1 0 + 31 90 1 0 + 32 91 1 0 + 33 92 1 0 + 34 93 1 0 + 35 94 1 0 + 36 95 1 0 + 36 96 1 0 + 36 97 1 0 + 37 98 1 0 + 37 99 1 0 + 38100 1 0 + 39101 1 0 + 42102 1 0 + 43103 1 0 + 44104 1 0 + 47105 1 0 + 50106 1 0 + 51107 1 0 + 52108 1 0 + 53109 1 0 + 53110 1 0 + 53111 1 0 + 54112 1 0 + 54113 1 0 + 54114 1 0 + 55115 1 0 + 55116 1 0 + 55117 1 0 + 56118 1 0 + 56119 1 0 + 57120 1 0 + 57121 1 0 + 58122 1 0 + 58123 1 0 + 59124 1 0 + 61125 1 0 + 61126 1 0 + 62127 1 0 + 62128 1 0 +M CHG 3 1 1 54 1 61 1 +M END diff --git a/structures_3d/HXKUNMZSOVDSNR-UHFFFAOYSA-Q.xyz b/structures_3d/HXKUNMZSOVDSNR-UHFFFAOYSA-Q.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d4a9838f7f3c7867d396626628090033991947ec --- /dev/null +++ b/structures_3d/HXKUNMZSOVDSNR-UHFFFAOYSA-Q.xyz @@ -0,0 +1,130 @@ +128 + +N -0.268597 4.219107 5.673540 +C -1.696766 3.934837 5.397349 +C -1.787003 2.505371 4.885690 +C -3.173784 2.054072 4.446623 +C -3.260429 0.537196 4.149336 +C -2.378251 -0.010206 2.990870 +C -0.879751 -0.000393 3.374197 +O -0.454241 -0.310476 4.490144 +N -0.018773 0.319949 2.350567 +C 1.439154 0.338867 2.534445 +C 2.070020 0.418547 1.132614 +O 1.405692 0.813833 0.169385 +N 3.375098 0.003511 1.035288 +C 4.158854 0.112435 -0.202175 +C 4.992499 1.411196 -0.105609 +O 4.753643 2.402195 -0.785392 +N 6.005730 1.362112 0.823071 +C 6.980117 2.435434 1.011089 +C 8.432788 1.975029 0.837658 +O 9.409211 2.684095 1.103379 +N 8.576681 0.694309 0.368055 +C 9.855919 0.060088 0.090573 +C 9.660097 -1.455463 0.327349 +O 8.544132 -1.968857 0.471504 +N 10.800487 -2.200924 0.332931 +C 10.371067 0.379400 -1.333507 +C 9.430906 -0.115254 -2.416883 +C 9.527329 -1.444387 -2.884440 +C 8.573890 -1.963010 -3.758624 +C 7.535053 -1.139304 -4.178103 +C 7.439370 0.181615 -3.765585 +C 8.393692 0.700568 -2.899256 +O 6.575366 -1.632821 -5.010418 +C 5.098418 -1.097252 -0.427122 +O 5.787583 -1.403299 0.797439 +C 4.344316 -2.339023 -0.892251 +C 1.909502 1.491971 3.456677 +O 1.255841 2.755458 3.202475 +N -2.694206 0.590140 1.684321 +C -3.821660 0.179354 1.000766 +O -4.546502 -0.711620 1.446474 +C -4.152370 0.934201 -0.323243 +N -5.527285 0.579762 -0.817408 +C -5.655565 -0.853587 -1.233474 +C -6.718600 -1.565224 -0.339666 +O -6.673333 -2.775481 -0.095099 +N -7.737786 -0.745697 0.103099 +C -8.935716 -1.263252 -0.308128 +O -9.296033 -1.243628 -1.483656 +C -9.746478 -1.951983 0.818987 +C -11.249888 -2.133909 0.442844 +O -11.420579 -3.222022 -0.454307 +C -11.955928 -0.890900 -0.100624 +N -9.643036 -1.197649 2.138078 +C -6.100352 -0.917274 -2.702430 +C -3.078505 0.944655 -1.435027 +C -2.163847 -0.267827 -1.685619 +C -2.451897 -1.164053 -2.902523 +N -2.571309 -0.422090 -4.177129 +C -2.643768 -0.979204 -5.404657 +N -2.510711 -2.291707 -5.606259 +N -2.869015 -0.182081 -6.456137 +H -0.120027 5.198546 5.955213 +H 0.337627 4.035643 4.848794 +H 0.080820 3.631092 6.445042 +H -2.244201 4.068654 6.338588 +H -2.052299 4.663083 4.655771 +H -1.423302 1.826162 5.662629 +H -1.120192 2.420072 4.026046 +H -3.505012 2.632727 3.572513 +H -3.898378 2.266926 5.256723 +H -2.994441 -0.003827 5.071895 +H -4.312035 0.292453 3.950786 +H -2.613466 -1.082105 2.907221 +H -0.352145 0.323330 1.392025 +H 1.730389 -0.625467 2.971720 +H 3.865300 -0.406923 1.823482 +H 3.485480 0.228349 -1.059110 +H 6.201322 0.466313 1.276006 +H 6.850791 2.809136 2.031816 +H 6.791479 3.240859 0.302368 +H 7.746006 0.213209 0.024960 +H 10.579569 0.428033 0.828390 +H 11.735045 -1.800831 0.376471 +H 10.721145 -3.193487 0.505098 +H 10.490750 1.462600 -1.450699 +H 11.361027 -0.060559 -1.491281 +H 10.339589 -2.081652 -2.555404 +H 8.640256 -2.998772 -4.065041 +H 6.650343 0.832432 -4.155442 +H 8.326055 1.739662 -2.582958 +H 7.054095 -2.154359 -5.683967 +H 5.861104 -0.855954 -1.183021 +H 6.570907 -1.949272 0.551843 +H 3.795737 -2.146554 -1.824418 +H 5.041681 -3.168443 -1.058988 +H 3.637403 -2.691718 -0.135123 +H 2.994829 1.648352 3.379085 +H 1.687807 1.235857 4.493749 +H 1.571232 3.027364 2.311678 +H -2.247900 1.462318 1.440695 +H -4.242340 1.977558 -0.026389 +H -5.750218 1.201024 -1.609047 +H -4.720203 -1.397948 -1.098343 +H -7.522397 0.179708 -0.295809 +H -9.295319 -2.937521 1.036800 +H -11.782619 -2.426127 1.355428 +H -11.128003 -2.974007 -1.358815 +H -13.040343 -1.043857 -0.111517 +H -11.667383 -0.680176 -1.141572 +H -11.730036 -0.019400 0.515671 +H -8.660921 -1.183275 2.466468 +H -9.986859 -0.229823 2.066524 +H -10.185656 -1.687390 2.865271 +H -6.122903 -1.952001 -3.054105 +H -7.102563 -0.484308 -2.832342 +H -5.427325 -0.339307 -3.356916 +H -3.538444 1.257581 -2.380052 +H -2.397978 1.767431 -1.207737 +H -1.158278 0.139818 -1.867172 +H -2.050090 -0.893479 -0.787759 +H -1.633541 -1.890221 -3.011217 +H -3.383697 -1.721757 -2.760062 +H -2.566356 0.588314 -4.158997 +H -2.628857 -2.705031 -6.528937 +H -2.254824 -2.915817 -4.853899 +H -3.013763 0.809631 -6.331040 +H -2.893970 -0.532317 -7.404877 diff --git a/structures_3d/HXUCKOMMWUWSCA-UHFFFAOYSA-O.pdb b/structures_3d/HXUCKOMMWUWSCA-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..04d91ecebff273792dc2141bd051c91c85ed6d89 --- /dev/null +++ b/structures_3d/HXUCKOMMWUWSCA-UHFFFAOYSA-O.pdb @@ -0,0 +1,198 @@ +HETATM 1 O1 UNL 1 0.098 -3.609 -3.888 1.00 0.00 O +HETATM 2 C1 UNL 1 -0.043 -2.186 -4.039 1.00 0.00 C +HETATM 3 C2 UNL 1 0.535 -1.425 -2.827 1.00 0.00 C +HETATM 4 C3 UNL 1 2.044 -1.733 -2.735 1.00 0.00 C +HETATM 5 O2 UNL 1 2.738 -1.931 -3.730 1.00 0.00 O +HETATM 6 N1 UNL 1 2.561 -1.743 -1.462 1.00 0.00 N +HETATM 7 C4 UNL 1 3.950 -2.099 -1.162 1.00 0.00 C +HETATM 8 C5 UNL 1 4.106 -1.987 0.369 1.00 0.00 C +HETATM 9 O3 UNL 1 3.103 -2.066 1.090 1.00 0.00 O +HETATM 10 N2 UNL 1 5.371 -1.882 0.892 1.00 0.00 N +HETATM 11 C6 UNL 1 5.587 -1.952 2.330 1.00 0.00 C +HETATM 12 C7 UNL 1 7.064 -1.652 2.529 1.00 0.00 C +HETATM 13 C8 UNL 1 7.691 -2.050 1.195 1.00 0.00 C +HETATM 14 C9 UNL 1 6.626 -1.629 0.178 1.00 0.00 C +HETATM 15 C10 UNL 1 6.800 -0.134 -0.181 1.00 0.00 C +HETATM 16 O4 UNL 1 5.996 0.735 0.139 1.00 0.00 O +HETATM 17 N3 UNL 1 7.946 0.140 -0.893 1.00 0.00 N +HETATM 18 C11 UNL 1 8.495 1.504 -0.996 1.00 0.00 C +HETATM 19 C12 UNL 1 8.864 1.775 -2.466 1.00 0.00 C +HETATM 20 O5 UNL 1 9.884 2.341 -2.842 1.00 0.00 O +HETATM 21 N4 UNL 1 7.897 1.427 -3.374 1.00 0.00 N +HETATM 22 C13 UNL 1 9.702 1.624 -0.049 1.00 0.00 C +HETATM 23 C14 UNL 1 10.006 3.025 0.421 1.00 0.00 C +HETATM 24 C15 UNL 1 11.187 3.665 0.025 1.00 0.00 C +HETATM 25 C16 UNL 1 11.502 4.933 0.515 1.00 0.00 C +HETATM 26 C17 UNL 1 10.636 5.566 1.399 1.00 0.00 C +HETATM 27 C18 UNL 1 9.451 4.953 1.793 1.00 0.00 C +HETATM 28 C19 UNL 1 9.138 3.682 1.307 1.00 0.00 C +HETATM 29 O6 UNL 1 10.990 6.798 1.865 1.00 0.00 O +HETATM 30 C20 UNL 1 4.258 -3.544 -1.567 1.00 0.00 C +HETATM 31 N5 UNL 1 -0.154 -1.753 -1.568 1.00 0.00 N +HETATM 32 C21 UNL 1 -1.475 -1.442 -1.367 1.00 0.00 C +HETATM 33 O7 UNL 1 -2.171 -0.922 -2.234 1.00 0.00 O +HETATM 34 C22 UNL 1 -2.053 -1.864 -0.001 1.00 0.00 C +HETATM 35 N6 UNL 1 -3.324 -1.148 0.140 1.00 0.00 N +HETATM 36 C23 UNL 1 -3.406 0.076 0.773 1.00 0.00 C +HETATM 37 O8 UNL 1 -2.467 0.592 1.373 1.00 0.00 O +HETATM 38 C24 UNL 1 -4.811 0.710 0.708 1.00 0.00 C +HETATM 39 N7 UNL 1 -4.777 2.081 1.198 1.00 0.00 N +HETATM 40 C25 UNL 1 -5.789 2.966 0.896 1.00 0.00 C +HETATM 41 O9 UNL 1 -6.822 2.612 0.330 1.00 0.00 O +HETATM 42 C26 UNL 1 -5.572 4.410 1.389 1.00 0.00 C +HETATM 43 N8 UNL 1 -6.589 5.248 0.758 1.00 0.00 N +HETATM 44 C27 UNL 1 -6.319 5.901 -0.428 1.00 0.00 C +HETATM 45 O10 UNL 1 -5.181 6.011 -0.888 1.00 0.00 O +HETATM 46 C28 UNL 1 -7.558 6.494 -1.130 1.00 0.00 C +HETATM 47 N9 UNL 1 -7.147 6.989 -2.437 1.00 0.00 N +HETATM 48 C29 UNL 1 -8.005 7.023 -3.506 1.00 0.00 C +HETATM 49 O11 UNL 1 -9.181 6.676 -3.440 1.00 0.00 O +HETATM 50 C30 UNL 1 -7.375 7.491 -4.788 1.00 0.00 C +HETATM 51 C31 UNL 1 -8.181 7.606 -0.296 1.00 0.00 C +HETATM 52 C32 UNL 1 -5.702 4.475 2.904 1.00 0.00 C +HETATM 53 C33 UNL 1 -5.845 -0.170 1.439 1.00 0.00 C +HETATM 54 C34 UNL 1 -5.520 -0.533 2.895 1.00 0.00 C +HETATM 55 C35 UNL 1 -5.621 0.640 3.867 1.00 0.00 C +HETATM 56 N10 UNL 1 -5.442 0.192 5.236 1.00 0.00 N +HETATM 57 C36 UNL 1 -6.328 -0.554 5.929 1.00 0.00 C +HETATM 58 N11 UNL 1 -7.549 -0.807 5.652 1.00 0.00 N +HETATM 59 N12 UNL 1 -5.785 -1.058 7.052 1.00 0.00 N +HETATM 60 C37 UNL 1 -2.356 -3.372 0.049 1.00 0.00 C +HETATM 61 C38 UNL 1 -1.181 -4.293 0.402 1.00 0.00 C +HETATM 62 C39 UNL 1 -0.450 -4.986 -0.751 1.00 0.00 C +HETATM 63 C40 UNL 1 -1.251 -5.655 -1.878 1.00 0.00 C +HETATM 64 N13 UNL 1 -2.065 -6.911 -1.497 1.00 0.00 N1+ +HETATM 65 C41 UNL 1 -3.384 -6.565 -0.820 1.00 0.00 C +HETATM 66 C42 UNL 1 -1.274 -7.871 -0.622 1.00 0.00 C +HETATM 67 C43 UNL 1 -2.409 -7.637 -2.808 1.00 0.00 C +HETATM 68 H1 UNL 1 1.015 -3.799 -4.172 1.00 0.00 H +HETATM 69 H2 UNL 1 -1.107 -1.982 -4.172 1.00 0.00 H +HETATM 70 H3 UNL 1 0.457 -1.895 -4.969 1.00 0.00 H +HETATM 71 H4 UNL 1 0.426 -0.346 -2.989 1.00 0.00 H +HETATM 72 H5 UNL 1 2.093 -1.199 -0.741 1.00 0.00 H +HETATM 73 H6 UNL 1 4.597 -1.385 -1.680 1.00 0.00 H +HETATM 74 H7 UNL 1 5.345 -2.970 2.653 1.00 0.00 H +HETATM 75 H8 UNL 1 4.932 -1.251 2.855 1.00 0.00 H +HETATM 76 H9 UNL 1 7.218 -0.582 2.712 1.00 0.00 H +HETATM 77 H10 UNL 1 7.490 -2.203 3.373 1.00 0.00 H +HETATM 78 H11 UNL 1 8.669 -1.585 1.049 1.00 0.00 H +HETATM 79 H12 UNL 1 7.826 -3.139 1.162 1.00 0.00 H +HETATM 80 H13 UNL 1 6.680 -2.211 -0.746 1.00 0.00 H +HETATM 81 H14 UNL 1 8.547 -0.612 -1.207 1.00 0.00 H +HETATM 82 H15 UNL 1 7.714 2.223 -0.724 1.00 0.00 H +HETATM 83 H16 UNL 1 6.940 1.354 -3.056 1.00 0.00 H +HETATM 84 H17 UNL 1 8.044 1.776 -4.314 1.00 0.00 H +HETATM 85 H18 UNL 1 9.521 1.025 0.856 1.00 0.00 H +HETATM 86 H19 UNL 1 10.593 1.176 -0.513 1.00 0.00 H +HETATM 87 H20 UNL 1 11.875 3.183 -0.667 1.00 0.00 H +HETATM 88 H21 UNL 1 12.424 5.424 0.215 1.00 0.00 H +HETATM 89 H22 UNL 1 8.770 5.442 2.484 1.00 0.00 H +HETATM 90 H23 UNL 1 8.218 3.203 1.636 1.00 0.00 H +HETATM 91 H24 UNL 1 10.283 7.120 2.444 1.00 0.00 H +HETATM 92 H25 UNL 1 5.285 -3.825 -1.321 1.00 0.00 H +HETATM 93 H26 UNL 1 4.112 -3.714 -2.635 1.00 0.00 H +HETATM 94 H27 UNL 1 3.599 -4.241 -1.036 1.00 0.00 H +HETATM 95 H28 UNL 1 0.396 -2.131 -0.803 1.00 0.00 H +HETATM 96 H29 UNL 1 -1.372 -1.559 0.800 1.00 0.00 H +HETATM 97 H30 UNL 1 -3.961 -1.254 -0.648 1.00 0.00 H +HETATM 98 H31 UNL 1 -5.088 0.766 -0.354 1.00 0.00 H +HETATM 99 H32 UNL 1 -3.866 2.441 1.481 1.00 0.00 H +HETATM 100 H33 UNL 1 -4.574 4.740 1.082 1.00 0.00 H +HETATM 101 H34 UNL 1 -7.540 4.900 0.851 1.00 0.00 H +HETATM 102 H35 UNL 1 -8.283 5.683 -1.275 1.00 0.00 H +HETATM 103 H36 UNL 1 -6.150 7.129 -2.575 1.00 0.00 H +HETATM 104 H37 UNL 1 -8.049 8.198 -5.282 1.00 0.00 H +HETATM 105 H38 UNL 1 -6.422 7.997 -4.608 1.00 0.00 H +HETATM 106 H39 UNL 1 -7.204 6.630 -5.438 1.00 0.00 H +HETATM 107 H40 UNL 1 -9.056 8.032 -0.799 1.00 0.00 H +HETATM 108 H41 UNL 1 -8.500 7.242 0.685 1.00 0.00 H +HETATM 109 H42 UNL 1 -7.466 8.420 -0.130 1.00 0.00 H +HETATM 110 H43 UNL 1 -4.914 3.897 3.395 1.00 0.00 H +HETATM 111 H44 UNL 1 -5.634 5.510 3.256 1.00 0.00 H +HETATM 112 H45 UNL 1 -6.668 4.074 3.239 1.00 0.00 H +HETATM 113 H46 UNL 1 -5.947 -1.113 0.884 1.00 0.00 H +HETATM 114 H47 UNL 1 -6.837 0.299 1.406 1.00 0.00 H +HETATM 115 H48 UNL 1 -4.529 -0.996 2.967 1.00 0.00 H +HETATM 116 H49 UNL 1 -6.228 -1.316 3.198 1.00 0.00 H +HETATM 117 H50 UNL 1 -6.579 1.162 3.760 1.00 0.00 H +HETATM 118 H51 UNL 1 -4.832 1.368 3.659 1.00 0.00 H +HETATM 119 H52 UNL 1 -4.480 -0.050 5.455 1.00 0.00 H +HETATM 120 H53 UNL 1 -7.813 -0.325 4.791 1.00 0.00 H +HETATM 121 H54 UNL 1 -5.327 -0.346 7.609 1.00 0.00 H +HETATM 122 H55 UNL 1 -6.523 -1.488 7.602 1.00 0.00 H +HETATM 123 H56 UNL 1 -2.852 -3.682 -0.874 1.00 0.00 H +HETATM 124 H57 UNL 1 -3.103 -3.522 0.841 1.00 0.00 H +HETATM 125 H58 UNL 1 -0.445 -3.739 0.998 1.00 0.00 H +HETATM 126 H59 UNL 1 -1.550 -5.074 1.076 1.00 0.00 H +HETATM 127 H60 UNL 1 0.254 -5.712 -0.322 1.00 0.00 H +HETATM 128 H61 UNL 1 0.201 -4.249 -1.230 1.00 0.00 H +HETATM 129 H62 UNL 1 -0.528 -5.992 -2.632 1.00 0.00 H +HETATM 130 H63 UNL 1 -1.936 -4.957 -2.372 1.00 0.00 H +HETATM 131 H64 UNL 1 -3.924 -5.855 -1.453 1.00 0.00 H +HETATM 132 H65 UNL 1 -3.185 -6.139 0.163 1.00 0.00 H +HETATM 133 H66 UNL 1 -3.964 -7.484 -0.702 1.00 0.00 H +HETATM 134 H67 UNL 1 -0.318 -8.078 -1.109 1.00 0.00 H +HETATM 135 H68 UNL 1 -1.853 -8.793 -0.508 1.00 0.00 H +HETATM 136 H69 UNL 1 -1.123 -7.416 0.360 1.00 0.00 H +HETATM 137 H70 UNL 1 -1.476 -7.916 -3.306 1.00 0.00 H +HETATM 138 H71 UNL 1 -2.994 -6.958 -3.433 1.00 0.00 H +HETATM 139 H72 UNL 1 -2.989 -8.533 -2.566 1.00 0.00 H +CONECT 1 2 68 +CONECT 2 3 69 70 +CONECT 3 4 31 71 +CONECT 4 5 5 6 +CONECT 6 7 72 +CONECT 7 8 30 73 +CONECT 8 9 9 10 +CONECT 10 11 14 +CONECT 11 12 74 75 +CONECT 12 13 76 77 +CONECT 13 14 78 79 +CONECT 14 15 80 +CONECT 15 16 16 17 +CONECT 17 18 81 +CONECT 18 19 22 82 +CONECT 19 20 20 21 +CONECT 21 83 84 +CONECT 22 23 85 86 +CONECT 23 24 28 28 +CONECT 24 25 25 87 +CONECT 25 26 88 +CONECT 26 27 27 29 +CONECT 27 28 89 +CONECT 28 90 +CONECT 29 91 +CONECT 30 92 93 94 +CONECT 31 32 95 +CONECT 32 33 33 34 +CONECT 34 35 60 96 +CONECT 35 36 97 +CONECT 36 37 37 38 +CONECT 38 39 53 98 +CONECT 39 40 99 +CONECT 40 41 41 42 +CONECT 42 43 52 100 +CONECT 43 44 101 +CONECT 44 45 45 46 +CONECT 46 47 51 102 +CONECT 47 48 103 +CONECT 48 49 49 50 +CONECT 50 104 105 106 +CONECT 51 107 108 109 +CONECT 52 110 111 112 +CONECT 53 54 113 114 +CONECT 54 55 115 116 +CONECT 55 56 117 118 +CONECT 56 57 119 +CONECT 57 58 58 59 +CONECT 58 120 +CONECT 59 121 122 +CONECT 60 61 123 124 +CONECT 61 62 125 126 +CONECT 62 63 127 128 +CONECT 63 64 129 130 +CONECT 64 65 66 67 +CONECT 65 131 132 133 +CONECT 66 134 135 136 +CONECT 67 137 138 139 +END diff --git a/structures_3d/HXUCKOMMWUWSCA-UHFFFAOYSA-O.sdf b/structures_3d/HXUCKOMMWUWSCA-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ba47aeed65fb8678def72b26757442dfe7404903 --- /dev/null +++ b/structures_3d/HXUCKOMMWUWSCA-UHFFFAOYSA-O.sdf @@ -0,0 +1,285 @@ + + RDKit 3D + +139140 0 0 0 0 0 0 0 0999 V2000 + 0.0979 -3.6091 -3.8879 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0434 -2.1857 -4.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5354 -1.4250 -2.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0439 -1.7326 -2.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7378 -1.9311 -3.7304 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5608 -1.7434 -1.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9501 -2.0991 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1057 -1.9866 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1031 -2.0664 1.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3713 -1.8819 0.8924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5869 -1.9518 2.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0644 -1.6519 2.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6910 -2.0505 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6263 -1.6293 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8000 -0.1337 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9955 0.7347 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9460 0.1404 -0.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4952 1.5040 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8639 1.7747 -2.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8840 2.3408 -2.8424 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8966 1.4269 -3.3743 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7015 1.6243 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0063 3.0248 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1873 3.6649 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5023 4.9327 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6363 5.5655 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4510 4.9527 1.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1376 3.6817 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9898 6.7979 1.8647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2583 -3.5442 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1538 -1.7526 -1.5684 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4747 -1.4425 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1715 -0.9218 -2.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0530 -1.8639 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3244 -1.1476 0.1398 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4059 0.0761 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4670 0.5915 1.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8110 0.7103 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7770 2.0813 1.1977 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7889 2.9663 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8222 2.6121 0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5716 4.4103 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5893 5.2480 0.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3188 5.9011 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1809 6.0109 -0.8877 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5579 6.4943 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1469 6.9886 -2.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0049 7.0235 -3.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1808 6.6765 -3.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3747 7.4914 -4.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1814 7.6064 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7016 4.4748 2.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8452 -0.1695 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5202 -0.5334 2.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6208 0.6395 3.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4416 0.1921 5.2364 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3280 -0.5540 5.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5495 -0.8072 5.6517 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7847 -1.0577 7.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3559 -3.3716 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1806 -4.2932 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4504 -4.9863 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2515 -5.6552 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0646 -6.9106 -1.4966 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3837 -6.5646 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2744 -7.8715 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4087 -7.6373 -2.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0146 -3.7987 -4.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1071 -1.9823 -4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4569 -1.8949 -4.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4257 -0.3459 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0931 -1.1988 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5970 -1.3853 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3454 -2.9695 2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9320 -1.2512 2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2175 -0.5816 2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4899 -2.2029 3.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6688 -1.5848 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8258 -3.1393 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6804 -2.2106 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5466 -0.6117 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7135 2.2232 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9399 1.3543 -3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0441 1.7762 -4.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5207 1.0252 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5931 1.1763 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8751 3.1831 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4236 5.4235 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7702 5.4421 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2177 3.2026 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2829 7.1200 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2854 -3.8253 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1117 -3.7139 -2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5993 -4.2408 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3963 -2.1306 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3724 -1.5585 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9614 -1.2543 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0876 0.7657 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8659 2.4408 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5738 4.7402 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5401 4.8997 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2831 5.6832 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1501 7.1290 -2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0489 8.1985 -5.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4219 7.9975 -4.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2044 6.6304 -5.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0561 8.0323 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5000 7.2421 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4659 8.4201 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9135 3.8974 3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6340 5.5102 3.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6675 4.0738 3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9469 -1.1127 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8367 0.2991 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5288 -0.9956 2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2283 -1.3163 3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5790 1.1617 3.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8317 1.3682 3.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4805 -0.0502 5.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8129 -0.3246 4.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3269 -0.3461 7.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5230 -1.4877 7.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8525 -3.6822 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1031 -3.5224 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4451 -3.7393 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5497 -5.0745 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2540 -5.7115 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2011 -4.2488 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5277 -5.9922 -2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9359 -4.9573 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9241 -5.8551 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1852 -6.1385 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9638 -7.4845 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3178 -8.0778 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8526 -8.7934 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1229 -7.4163 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4758 -7.9163 -3.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9938 -6.9578 -3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9889 -8.5326 -2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 18 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 26 29 1 0 + 7 30 1 0 + 3 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 2 0 + 40 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 2 0 + 44 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 48 50 1 0 + 46 51 1 0 + 42 52 1 0 + 38 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 2 3 + 57 59 1 0 + 34 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 64 66 1 0 + 64 67 1 0 + 14 10 1 0 + 28 23 2 0 + 1 68 1 0 + 2 69 1 0 + 2 70 1 0 + 3 71 1 0 + 6 72 1 0 + 7 73 1 0 + 11 74 1 0 + 11 75 1 0 + 12 76 1 0 + 12 77 1 0 + 13 78 1 0 + 13 79 1 0 + 14 80 1 0 + 17 81 1 0 + 18 82 1 0 + 21 83 1 0 + 21 84 1 0 + 22 85 1 0 + 22 86 1 0 + 24 87 1 0 + 25 88 1 0 + 27 89 1 0 + 28 90 1 0 + 29 91 1 0 + 30 92 1 0 + 30 93 1 0 + 30 94 1 0 + 31 95 1 0 + 34 96 1 0 + 35 97 1 0 + 38 98 1 0 + 39 99 1 0 + 42100 1 0 + 43101 1 0 + 46102 1 0 + 47103 1 0 + 50104 1 0 + 50105 1 0 + 50106 1 0 + 51107 1 0 + 51108 1 0 + 51109 1 0 + 52110 1 0 + 52111 1 0 + 52112 1 0 + 53113 1 0 + 53114 1 0 + 54115 1 0 + 54116 1 0 + 55117 1 0 + 55118 1 0 + 56119 1 0 + 58120 1 0 + 59121 1 0 + 59122 1 0 + 60123 1 0 + 60124 1 0 + 61125 1 0 + 61126 1 0 + 62127 1 0 + 62128 1 0 + 63129 1 0 + 63130 1 0 + 65131 1 0 + 65132 1 0 + 65133 1 0 + 66134 1 0 + 66135 1 0 + 66136 1 0 + 67137 1 0 + 67138 1 0 + 67139 1 0 +M CHG 1 64 1 +M END diff --git a/structures_3d/HXUCKOMMWUWSCA-UHFFFAOYSA-O.xyz b/structures_3d/HXUCKOMMWUWSCA-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..91120d0f8617574c02037616262d38b6a0ec7833 --- /dev/null +++ b/structures_3d/HXUCKOMMWUWSCA-UHFFFAOYSA-O.xyz @@ -0,0 +1,141 @@ +139 + +O 0.097878 -3.609104 -3.887933 +C -0.043383 -2.185693 -4.039338 +C 0.535432 -1.425002 -2.826731 +C 2.043945 -1.732606 -2.734990 +O 2.737811 -1.931135 -3.730378 +N 2.560813 -1.743427 -1.462181 +C 3.950075 -2.099133 -1.161668 +C 4.105700 -1.986613 0.368888 +O 3.103148 -2.066407 1.090497 +N 5.371278 -1.881922 0.892448 +C 5.586930 -1.951794 2.329752 +C 7.064359 -1.651932 2.529323 +C 7.690981 -2.050466 1.194560 +C 6.626338 -1.629301 0.177738 +C 6.800020 -0.133728 -0.180872 +O 5.995536 0.734666 0.139427 +N 7.946010 0.140446 -0.892978 +C 8.495188 1.504027 -0.996137 +C 8.863879 1.774657 -2.466185 +O 9.883965 2.340848 -2.842394 +N 7.896580 1.426900 -3.374315 +C 9.701543 1.624282 -0.049496 +C 10.006258 3.024843 0.421321 +C 11.187250 3.664901 0.024567 +C 11.502333 4.932748 0.515002 +C 10.636324 5.565544 1.399108 +C 9.450992 4.952695 1.793291 +C 9.137623 3.681654 1.306586 +O 10.989839 6.797903 1.864682 +C 4.258339 -3.544248 -1.566752 +N -0.153825 -1.752612 -1.568386 +C -1.474704 -1.442462 -1.367017 +O -2.171484 -0.921786 -2.233960 +C -2.053023 -1.863905 -0.000522 +N -3.324373 -1.147568 0.139766 +C -3.405862 0.076105 0.772784 +O -2.466970 0.591544 1.372849 +C -4.810997 0.710267 0.708273 +N -4.776993 2.081267 1.197743 +C -5.788888 2.966276 0.896353 +O -6.822216 2.612052 0.330323 +C -5.571637 4.410327 1.389388 +N -6.589314 5.247953 0.758382 +C -6.318796 5.901149 -0.427804 +O -5.180935 6.010881 -0.887708 +C -7.557892 6.494276 -1.130185 +N -7.146873 6.988593 -2.437017 +C -8.004889 7.023470 -3.506187 +O -9.180832 6.676459 -3.440325 +C -7.374670 7.491399 -4.787934 +C -8.181370 7.606365 -0.295630 +C -5.701596 4.474767 2.903774 +C -5.845225 -0.169509 1.438587 +C -5.520150 -0.533446 2.894592 +C -5.620782 0.639538 3.866826 +N -5.441577 0.192091 5.236394 +C -6.328020 -0.553961 5.928515 +N -7.549478 -0.807169 5.651736 +N -5.784745 -1.057743 7.051986 +C -2.355940 -3.371614 0.049027 +C -1.180628 -4.293237 0.401817 +C -0.450359 -4.986292 -0.751286 +C -1.251499 -5.655219 -1.878160 +N -2.064608 -6.910576 -1.496583 +C -3.383715 -6.564556 -0.819791 +C -1.274399 -7.871471 -0.621706 +C -2.408727 -7.637263 -2.807725 +H 1.014598 -3.798652 -4.171780 +H -1.107121 -1.982314 -4.172058 +H 0.456872 -1.894874 -4.968573 +H 0.425696 -0.345944 -2.988607 +H 2.093091 -1.198782 -0.740679 +H 4.597030 -1.385322 -1.679908 +H 5.345401 -2.969549 2.653027 +H 4.932024 -1.251217 2.855132 +H 7.217506 -0.581579 2.711880 +H 7.489945 -2.202943 3.373306 +H 8.668793 -1.584804 1.048848 +H 7.825786 -3.139350 1.161737 +H 6.680366 -2.210577 -0.745842 +H 8.546585 -0.611714 -1.206907 +H 7.713540 2.223223 -0.723780 +H 6.939890 1.354287 -3.056011 +H 8.044105 1.776230 -4.314469 +H 9.520707 1.025238 0.855926 +H 10.593121 1.176322 -0.513361 +H 11.875078 3.183118 -0.667472 +H 12.423576 5.423502 0.214725 +H 8.770244 5.442066 2.483874 +H 8.217714 3.202581 1.635648 +H 10.282921 7.120007 2.443583 +H 5.285405 -3.825302 -1.320866 +H 4.111693 -3.713924 -2.634652 +H 3.599259 -4.240797 -1.035901 +H 0.396267 -2.130558 -0.802947 +H -1.372375 -1.558506 0.799790 +H -3.961401 -1.254288 -0.647949 +H -5.087642 0.765745 -0.353515 +H -3.865868 2.440834 1.481435 +H -4.573751 4.740160 1.081811 +H -7.540072 4.899736 0.850876 +H -8.283140 5.683237 -1.274591 +H -6.150123 7.129038 -2.575143 +H -8.048890 8.198471 -5.281513 +H -6.421862 7.997456 -4.607956 +H -7.204442 6.630407 -5.437999 +H -9.056112 8.032312 -0.799138 +H -8.499967 7.242138 0.684801 +H -7.465946 8.420093 -0.130351 +H -4.913520 3.897354 3.394617 +H -5.633987 5.510197 3.255501 +H -6.667511 4.073838 3.238843 +H -5.946873 -1.112724 0.883778 +H -6.836715 0.299143 1.405964 +H -4.528833 -0.995583 2.967159 +H -6.228260 -1.316261 3.197620 +H -6.579040 1.161655 3.759897 +H -4.831679 1.368209 3.659357 +H -4.480467 -0.050245 5.454804 +H -7.812882 -0.324634 4.791496 +H -5.326943 -0.346103 7.608692 +H -6.523012 -1.487665 7.602102 +H -2.852490 -3.682177 -0.874202 +H -3.103064 -3.522391 0.841366 +H -0.445127 -3.739265 0.997687 +H -1.549709 -5.074468 1.076093 +H 0.253996 -5.711549 -0.321868 +H 0.201121 -4.248754 -1.229657 +H -0.527679 -5.992172 -2.631809 +H -1.935939 -4.957308 -2.372177 +H -3.924117 -5.855138 -1.452986 +H -3.185183 -6.138517 0.162738 +H -3.963752 -7.484459 -0.702123 +H -0.317767 -8.077762 -1.109430 +H -1.852566 -8.793422 -0.508266 +H -1.122931 -7.416325 0.359854 +H -1.475813 -7.916320 -3.306101 +H -2.993838 -6.957752 -3.433270 +H -2.988917 -8.532596 -2.566138 diff --git a/structures_3d/HYOCSVGEQMCOGE-UHFFFAOYSA-N.pdb b/structures_3d/HYOCSVGEQMCOGE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..40a3cec03fdbe3cc756bc8f94f86a24fb28e1a1f --- /dev/null +++ b/structures_3d/HYOCSVGEQMCOGE-UHFFFAOYSA-N.pdb @@ -0,0 +1,23 @@ +HETATM 1 N1 UNL 1 -2.279 -0.267 0.419 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 -1.259 0.228 -0.540 1.00 0.00 C +HETATM 3 C2 UNL 1 0.054 0.621 0.155 1.00 0.00 C +HETATM 4 C3 UNL 1 1.086 -0.509 0.206 1.00 0.00 C +HETATM 5 N2 UNL 1 2.373 -0.011 0.760 1.00 0.00 N1+ +HETATM 6 H1 UNL 1 -2.532 0.432 1.137 1.00 0.00 H +HETATM 7 H2 UNL 1 -2.054 -1.149 0.899 1.00 0.00 H +HETATM 8 H3 UNL 1 -3.167 -0.451 -0.082 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.708 1.106 -1.013 1.00 0.00 H +HETATM 10 H5 UNL 1 -1.118 -0.551 -1.295 1.00 0.00 H +HETATM 11 H6 UNL 1 -0.140 1.007 1.162 1.00 0.00 H +HETATM 12 H7 UNL 1 0.494 1.448 -0.417 1.00 0.00 H +HETATM 13 H8 UNL 1 1.307 -0.900 -0.791 1.00 0.00 H +HETATM 14 H9 UNL 1 0.755 -1.325 0.855 1.00 0.00 H +HETATM 15 H10 UNL 1 3.080 -0.765 0.797 1.00 0.00 H +HETATM 16 H11 UNL 1 2.305 0.354 1.722 1.00 0.00 H +HETATM 17 H12 UNL 1 2.802 0.733 0.186 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 5 13 14 +CONECT 5 15 16 17 +END diff --git a/structures_3d/HYOCSVGEQMCOGE-UHFFFAOYSA-N.sdf b/structures_3d/HYOCSVGEQMCOGE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..73a7c11f6c23108ce4f6e906ca5ca1bf13353928 --- /dev/null +++ b/structures_3d/HYOCSVGEQMCOGE-UHFFFAOYSA-N.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 16 0 0 0 0 0 0 0 0999 V2000 + -2.2794 -0.2667 0.4192 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2586 0.2276 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0541 0.6205 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0859 -0.5088 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3731 -0.0112 0.7599 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5319 0.4319 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0543 -1.1493 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1666 -0.4510 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7082 1.1061 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1181 -0.5509 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1399 1.0069 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4940 1.4483 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3073 -0.8996 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7552 -1.3254 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0800 -0.7651 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3053 0.3539 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8020 0.7329 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 5 17 1 0 +M CHG 2 1 1 5 1 +M END diff --git a/structures_3d/HYOCSVGEQMCOGE-UHFFFAOYSA-N.xyz b/structures_3d/HYOCSVGEQMCOGE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..59c4b1105fa4f7aeeffdff99c6bee7be29ae71ee --- /dev/null +++ b/structures_3d/HYOCSVGEQMCOGE-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +N -2.279359 -0.266729 0.419239 +C -1.258597 0.227587 -0.539518 +C 0.054120 0.620515 0.154523 +C 1.085940 -0.508772 0.206397 +N 2.373143 -0.011237 0.759882 +H -2.531945 0.431893 1.136663 +H -2.054310 -1.149319 0.898843 +H -3.166579 -0.450986 -0.082162 +H -1.708184 1.106077 -1.012993 +H -1.118057 -0.550857 -1.295112 +H -0.139922 1.006867 1.162444 +H 0.493962 1.448267 -0.417278 +H 1.307260 -0.899622 -0.791142 +H 0.755152 -1.325396 0.854564 +H 3.080006 -0.765064 0.796788 +H 2.305322 0.353912 1.722146 +H 2.802049 0.732864 0.186390 diff --git a/structures_3d/HYZJCKYKOHLVJF-UHFFFAOYSA-N.pdb b/structures_3d/HYZJCKYKOHLVJF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ae5f1505c7402fd487557c02b9cc63f08813f0f1 --- /dev/null +++ b/structures_3d/HYZJCKYKOHLVJF-UHFFFAOYSA-N.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 0.363 -0.859 -0.141 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.921 -1.400 -0.292 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.027 -0.547 -0.182 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.856 0.817 0.073 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.582 1.376 0.226 1.00 0.00 C +HETATM 6 C6 UNL 1 0.502 0.502 0.112 1.00 0.00 C +HETATM 7 N1 UNL 1 1.857 0.691 0.202 1.00 0.00 N +HETATM 8 C7 UNL 1 2.466 -0.517 0.007 1.00 0.00 C +HETATM 9 N2 UNL 1 1.591 -1.474 -0.203 1.00 0.00 N +HETATM 10 H1 UNL 1 -1.045 -2.459 -0.490 1.00 0.00 H +HETATM 11 H2 UNL 1 -3.029 -0.953 -0.297 1.00 0.00 H +HETATM 12 H3 UNL 1 -2.732 1.458 0.153 1.00 0.00 H +HETATM 13 H4 UNL 1 -0.451 2.434 0.424 1.00 0.00 H +HETATM 14 H5 UNL 1 2.324 1.568 0.380 1.00 0.00 H +HETATM 15 H6 UNL 1 3.541 -0.636 0.029 1.00 0.00 H +CONECT 1 2 2 6 9 +CONECT 2 3 10 +CONECT 3 4 4 11 +CONECT 4 5 12 +CONECT 5 6 6 13 +CONECT 6 7 +CONECT 7 8 14 +CONECT 8 9 9 15 +END diff --git a/structures_3d/HYZJCKYKOHLVJF-UHFFFAOYSA-N.sdf b/structures_3d/HYZJCKYKOHLVJF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3c0e75692dbe16081f1374f6fb8e0ee2b0b0a903 --- /dev/null +++ b/structures_3d/HYZJCKYKOHLVJF-UHFFFAOYSA-N.sdf @@ -0,0 +1,36 @@ + + RDKit 3D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 0.3634 -0.8588 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9213 -1.3999 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0269 -0.5465 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8564 0.8169 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5818 1.3756 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5019 0.5023 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8574 0.6908 0.2017 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4656 -0.5172 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5907 -1.4737 -0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0450 -2.4586 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0287 -0.9535 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7324 1.4575 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4514 2.4336 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3242 1.5676 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5405 -0.6363 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 6 1 1 0 + 9 1 1 0 + 2 10 1 0 + 3 11 1 0 + 4 12 1 0 + 5 13 1 0 + 7 14 1 0 + 8 15 1 0 +M END diff --git a/structures_3d/HYZJCKYKOHLVJF-UHFFFAOYSA-N.xyz b/structures_3d/HYZJCKYKOHLVJF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b82ac4e3e5ae5e9c6175d920415902c49b8c00c0 --- /dev/null +++ b/structures_3d/HYZJCKYKOHLVJF-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +C 0.363381 -0.858801 -0.141404 +C -0.921304 -1.399853 -0.292400 +C -2.026866 -0.546516 -0.182357 +C -1.856367 0.816862 0.072695 +C -0.581771 1.375566 0.226496 +C 0.501899 0.502304 0.111926 +N 1.857410 0.690844 0.201683 +C 2.465586 -0.517167 0.006754 +N 1.590742 -1.473672 -0.203079 +H -1.044973 -2.458557 -0.490089 +H -3.028681 -0.953500 -0.297390 +H -2.732418 1.457507 0.153431 +H -0.451350 2.433627 0.424358 +H 2.324170 1.567610 0.380313 +H 3.540540 -0.636256 0.029063 diff --git a/structures_3d/HZAXFHJVJLSVMW-UHFFFAOYSA-N.pdb b/structures_3d/HZAXFHJVJLSVMW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e5655599fcc9075e8fa9f1676ca68d6690b998f --- /dev/null +++ b/structures_3d/HZAXFHJVJLSVMW-UHFFFAOYSA-N.pdb @@ -0,0 +1,16 @@ +HETATM 1 C1 UNL 1 -0.747 0.187 -0.438 1.00 0.00 C +HETATM 2 O1 UNL 1 -1.984 0.375 0.239 1.00 0.00 O +HETATM 3 C2 UNL 1 0.397 0.006 0.566 1.00 0.00 C +HETATM 4 N1 UNL 1 1.695 -0.194 -0.073 1.00 0.00 N +HETATM 5 H1 UNL 1 -0.842 -0.687 -1.091 1.00 0.00 H +HETATM 6 H2 UNL 1 -0.572 1.065 -1.067 1.00 0.00 H +HETATM 7 H3 UNL 1 -2.147 -0.417 0.780 1.00 0.00 H +HETATM 8 H4 UNL 1 0.181 -0.849 1.216 1.00 0.00 H +HETATM 9 H5 UNL 1 0.447 0.879 1.227 1.00 0.00 H +HETATM 10 H6 UNL 1 1.649 -0.985 -0.715 1.00 0.00 H +HETATM 11 H7 UNL 1 1.923 0.620 -0.644 1.00 0.00 H +CONECT 1 2 3 5 6 +CONECT 2 7 +CONECT 3 4 8 9 +CONECT 4 10 11 +END diff --git a/structures_3d/HZAXFHJVJLSVMW-UHFFFAOYSA-N.sdf b/structures_3d/HZAXFHJVJLSVMW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..791c7d9762b8e203756d6f4ab4a606a2df10c468 --- /dev/null +++ b/structures_3d/HZAXFHJVJLSVMW-UHFFFAOYSA-N.sdf @@ -0,0 +1,26 @@ + + RDKit 3D + + 11 10 0 0 0 0 0 0 0 0999 V2000 + -0.7472 0.1872 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9843 0.3753 0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3972 0.0060 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6946 -0.1944 -0.0732 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8420 -0.6868 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5724 1.0654 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1470 -0.4168 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1812 -0.8492 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4474 0.8787 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6493 -0.9852 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9231 0.6198 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 1 5 1 0 + 1 6 1 0 + 2 7 1 0 + 3 8 1 0 + 3 9 1 0 + 4 10 1 0 + 4 11 1 0 +M END diff --git a/structures_3d/HZAXFHJVJLSVMW-UHFFFAOYSA-N.xyz b/structures_3d/HZAXFHJVJLSVMW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..447577ce7fc533367f3ed22c55dfd4f0be3c90f6 --- /dev/null +++ b/structures_3d/HZAXFHJVJLSVMW-UHFFFAOYSA-N.xyz @@ -0,0 +1,13 @@ +11 + +C -0.747173 0.187160 -0.437548 +O -1.984334 0.375317 0.239027 +C 0.397249 0.006042 0.565672 +N 1.694646 -0.194394 -0.073188 +H -0.841950 -0.686753 -1.090767 +H -0.572426 1.065401 -1.067423 +H -2.147024 -0.416779 0.779836 +H 0.181225 -0.849244 1.216044 +H 0.447428 0.878665 1.226815 +H 1.649276 -0.985165 -0.714737 +H 1.923082 0.619750 -0.643729 diff --git a/structures_3d/IAIHUHQCLTYTSF-UHFFFAOYSA-N.pdb b/structures_3d/IAIHUHQCLTYTSF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f441413c93eb7fc12bcf07c5f2a86cf31c4c883a --- /dev/null +++ b/structures_3d/IAIHUHQCLTYTSF-UHFFFAOYSA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 1.847 -0.327 -1.422 1.00 0.00 C +HETATM 2 C2 UNL 1 1.161 0.107 -0.118 1.00 0.00 C +HETATM 3 C3 UNL 1 0.179 1.313 -0.295 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.798 1.074 -1.462 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.672 -0.078 -0.948 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.168 -0.276 0.501 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.783 1.153 0.894 1.00 0.00 C +HETATM 8 C8 UNL 1 0.220 -0.971 0.505 1.00 0.00 C +HETATM 9 O1 UNL 1 0.185 -2.196 -0.204 1.00 0.00 O +HETATM 10 C9 UNL 1 -2.187 -0.946 1.400 1.00 0.00 C +HETATM 11 C10 UNL 1 2.273 0.481 0.884 1.00 0.00 C +HETATM 12 H1 UNL 1 1.145 -0.749 -2.147 1.00 0.00 H +HETATM 13 H2 UNL 1 2.603 -1.097 -1.230 1.00 0.00 H +HETATM 14 H3 UNL 1 2.351 0.522 -1.897 1.00 0.00 H +HETATM 15 H4 UNL 1 0.676 2.285 -0.349 1.00 0.00 H +HETATM 16 H5 UNL 1 -1.418 1.965 -1.622 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.315 0.848 -2.415 1.00 0.00 H +HETATM 18 H7 UNL 1 -1.565 -0.977 -1.563 1.00 0.00 H +HETATM 19 H8 UNL 1 -2.727 0.219 -0.973 1.00 0.00 H +HETATM 20 H9 UNL 1 -1.625 1.854 0.863 1.00 0.00 H +HETATM 21 H10 UNL 1 -0.301 1.223 1.874 1.00 0.00 H +HETATM 22 H11 UNL 1 0.514 -1.198 1.538 1.00 0.00 H +HETATM 23 H12 UNL 1 1.069 -2.597 -0.136 1.00 0.00 H +HETATM 24 H13 UNL 1 -1.817 -1.023 2.428 1.00 0.00 H +HETATM 25 H14 UNL 1 -2.417 -1.957 1.048 1.00 0.00 H +HETATM 26 H15 UNL 1 -3.124 -0.378 1.428 1.00 0.00 H +HETATM 27 H16 UNL 1 2.892 1.296 0.493 1.00 0.00 H +HETATM 28 H17 UNL 1 2.928 -0.376 1.077 1.00 0.00 H +HETATM 29 H18 UNL 1 1.875 0.807 1.850 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 8 11 +CONECT 3 4 7 15 +CONECT 4 5 16 17 +CONECT 5 6 18 19 +CONECT 6 7 8 10 +CONECT 7 20 21 +CONECT 8 9 22 +CONECT 9 23 +CONECT 10 24 25 26 +CONECT 11 27 28 29 +END diff --git a/structures_3d/IAIHUHQCLTYTSF-UHFFFAOYSA-N.sdf b/structures_3d/IAIHUHQCLTYTSF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b4fd99c0d8862759965dd1cba64b74dd747a2551 --- /dev/null +++ b/structures_3d/IAIHUHQCLTYTSF-UHFFFAOYSA-N.sdf @@ -0,0 +1,64 @@ + + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 1.8467 -0.3270 -1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1611 0.1067 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1786 1.3132 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7978 1.0745 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6720 -0.0779 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1681 -0.2759 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7825 1.1529 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2198 -0.9712 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1854 -2.1964 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1875 -0.9465 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2730 0.4811 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1450 -0.7494 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6035 -1.0965 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3505 0.5220 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6758 2.2850 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4184 1.9650 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3151 0.8482 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5649 -0.9766 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7272 0.2187 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6249 1.8535 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3011 1.2233 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5137 -1.1980 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0687 -2.5970 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8173 -1.0232 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 -1.9574 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1235 -0.3784 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8922 1.2960 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9285 -0.3760 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8751 0.8071 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 6 10 1 0 + 2 11 1 0 + 8 2 1 0 + 7 3 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 7 20 1 0 + 7 21 1 0 + 8 22 1 0 + 9 23 1 0 + 10 24 1 0 + 10 25 1 0 + 10 26 1 0 + 11 27 1 0 + 11 28 1 0 + 11 29 1 0 +M END diff --git a/structures_3d/IAIHUHQCLTYTSF-UHFFFAOYSA-N.xyz b/structures_3d/IAIHUHQCLTYTSF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..58c3737e4f0f900838ada3f709c28618990c2208 --- /dev/null +++ b/structures_3d/IAIHUHQCLTYTSF-UHFFFAOYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C 1.846727 -0.326970 -1.421645 +C 1.161140 0.106685 -0.117789 +C 0.178578 1.313186 -0.295239 +C -0.797825 1.074450 -1.461903 +C -1.672019 -0.077850 -0.948177 +C -1.168069 -0.275868 0.501143 +C -0.782500 1.152857 0.893878 +C 0.219820 -0.971231 0.504695 +O 0.185411 -2.196430 -0.203763 +C -2.187460 -0.946468 1.399933 +C 2.272981 0.481113 0.884463 +H 1.145038 -0.749391 -2.147027 +H 2.603484 -1.096528 -1.230271 +H 2.350527 0.522048 -1.896913 +H 0.675783 2.285019 -0.349426 +H -1.418380 1.965047 -1.621560 +H -0.315064 0.848225 -2.415123 +H -1.564914 -0.976620 -1.563271 +H -2.727215 0.218731 -0.973311 +H -1.624883 1.853512 0.863392 +H -0.301117 1.223341 1.873505 +H 0.513702 -1.197995 1.537634 +H 1.068687 -2.596986 -0.135985 +H -1.817343 -1.023185 2.427855 +H -2.417428 -1.957395 1.047562 +H -3.123501 -0.378415 1.427618 +H 2.892225 1.296050 0.492828 +H 2.928482 -0.376040 1.076583 +H 1.875135 0.807110 1.850316 diff --git a/structures_3d/IAOZJIPTCAWIRG-QWRGUYRKSA-N.pdb b/structures_3d/IAOZJIPTCAWIRG-QWRGUYRKSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..be3092f77c77911a0c04aed13d39b8f56bccd2df --- /dev/null +++ b/structures_3d/IAOZJIPTCAWIRG-QWRGUYRKSA-N.pdb @@ -0,0 +1,58 @@ +HETATM 1 C1 UNL 1 0.080 4.569 0.225 1.00 0.00 C +HETATM 2 O1 UNL 1 -0.364 3.254 0.557 1.00 0.00 O +HETATM 3 C2 UNL 1 -0.039 2.309 -0.368 1.00 0.00 C +HETATM 4 O2 UNL 1 0.539 2.527 -1.428 1.00 0.00 O +HETATM 5 C3 UNL 1 -0.551 0.934 0.057 1.00 0.00 C +HETATM 6 C4 UNL 1 -1.969 0.763 -0.503 1.00 0.00 C +HETATM 7 C5 UNL 1 -2.629 -0.526 -0.072 1.00 0.00 C +HETATM 8 C6 UNL 1 -3.062 -0.695 1.251 1.00 0.00 C +HETATM 9 C7 UNL 1 -3.661 -1.890 1.651 1.00 0.00 C +HETATM 10 C8 UNL 1 -3.835 -2.926 0.736 1.00 0.00 C +HETATM 11 C9 UNL 1 -3.410 -2.768 -0.581 1.00 0.00 C +HETATM 12 C10 UNL 1 -2.809 -1.574 -0.984 1.00 0.00 C +HETATM 13 N1 UNL 1 0.375 -0.071 -0.479 1.00 0.00 N +HETATM 14 C11 UNL 1 1.334 -0.652 0.322 1.00 0.00 C +HETATM 15 O3 UNL 1 1.393 -0.478 1.537 1.00 0.00 O +HETATM 16 C12 UNL 1 2.332 -1.551 -0.438 1.00 0.00 C +HETATM 17 C13 UNL 1 3.430 -0.719 -1.092 1.00 0.00 C +HETATM 18 C14 UNL 1 4.086 0.220 -0.120 1.00 0.00 C +HETATM 19 O4 UNL 1 4.957 -0.060 0.685 1.00 0.00 O +HETATM 20 O5 UNL 1 3.590 1.470 -0.188 1.00 0.00 O +HETATM 21 N2 UNL 1 2.875 -2.589 0.463 1.00 0.00 N +HETATM 22 H1 UNL 1 1.170 4.592 0.119 1.00 0.00 H +HETATM 23 H2 UNL 1 -0.201 5.239 1.043 1.00 0.00 H +HETATM 24 H3 UNL 1 -0.407 4.917 -0.691 1.00 0.00 H +HETATM 25 H4 UNL 1 -0.546 0.881 1.151 1.00 0.00 H +HETATM 26 H5 UNL 1 -2.605 1.598 -0.183 1.00 0.00 H +HETATM 27 H6 UNL 1 -1.949 0.817 -1.600 1.00 0.00 H +HETATM 28 H7 UNL 1 -2.933 0.101 1.981 1.00 0.00 H +HETATM 29 H8 UNL 1 -3.991 -2.014 2.680 1.00 0.00 H +HETATM 30 H9 UNL 1 -4.301 -3.856 1.050 1.00 0.00 H +HETATM 31 H10 UNL 1 -3.545 -3.576 -1.295 1.00 0.00 H +HETATM 32 H11 UNL 1 -2.481 -1.471 -2.016 1.00 0.00 H +HETATM 33 H12 UNL 1 0.559 -0.017 -1.474 1.00 0.00 H +HETATM 34 H13 UNL 1 1.779 -2.080 -1.223 1.00 0.00 H +HETATM 35 H14 UNL 1 4.206 -1.352 -1.537 1.00 0.00 H +HETATM 36 H15 UNL 1 3.017 -0.127 -1.919 1.00 0.00 H +HETATM 37 H16 UNL 1 4.072 1.953 0.516 1.00 0.00 H +HETATM 38 H17 UNL 1 2.092 -3.026 0.955 1.00 0.00 H +HETATM 39 H18 UNL 1 3.398 -2.121 1.212 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 13 25 +CONECT 6 7 26 27 +CONECT 7 8 8 12 +CONECT 8 9 28 +CONECT 9 10 10 29 +CONECT 10 11 30 +CONECT 11 12 12 31 +CONECT 12 32 +CONECT 13 14 33 +CONECT 14 15 15 16 +CONECT 16 17 21 34 +CONECT 17 18 35 36 +CONECT 18 19 19 20 +CONECT 20 37 +CONECT 21 38 39 +END diff --git a/structures_3d/IAOZJIPTCAWIRG-QWRGUYRKSA-N.sdf b/structures_3d/IAOZJIPTCAWIRG-QWRGUYRKSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6e1a903985b598288ca90c8844530d5ebfc6cf2a --- /dev/null +++ b/structures_3d/IAOZJIPTCAWIRG-QWRGUYRKSA-N.sdf @@ -0,0 +1,83 @@ + + RDKit 3D + + 39 39 0 0 0 0 0 0 0 0999 V2000 + 0.0805 4.5693 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3642 3.2536 0.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0386 2.3086 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5394 2.5266 -1.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5510 0.9335 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9687 0.7627 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6288 -0.5260 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0618 -0.6951 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6614 -1.8900 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8353 -2.9256 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4097 -2.7679 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8089 -1.5742 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3753 -0.0714 -0.4787 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3336 -0.6525 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3932 -0.4781 1.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3325 -1.5508 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4301 -0.7186 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0860 0.2201 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9574 -0.0604 0.6852 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5904 1.4695 -0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8752 -2.5893 0.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1696 4.5918 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2010 5.2385 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4067 4.9169 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5463 0.8808 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6054 1.5983 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9489 0.8168 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9325 0.1005 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9905 -2.0136 2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3012 -3.8560 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5448 -3.5763 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4815 -1.4713 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5595 -0.0173 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7785 -2.0799 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2064 -1.3522 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0175 -0.1269 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0720 1.9531 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0920 -3.0264 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3983 -2.1211 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 5 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 16 21 1 0 + 12 7 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 5 25 1 0 + 6 26 1 0 + 6 27 1 0 + 8 28 1 0 + 9 29 1 0 + 10 30 1 0 + 11 31 1 0 + 12 32 1 0 + 13 33 1 0 + 16 34 1 0 + 17 35 1 0 + 17 36 1 0 + 20 37 1 0 + 21 38 1 0 + 21 39 1 0 +M END diff --git a/structures_3d/IAOZJIPTCAWIRG-QWRGUYRKSA-N.xyz b/structures_3d/IAOZJIPTCAWIRG-QWRGUYRKSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..71a9e31dfc8ac37ce15d7ea74248974a6d47be4a --- /dev/null +++ b/structures_3d/IAOZJIPTCAWIRG-QWRGUYRKSA-N.xyz @@ -0,0 +1,41 @@ +39 + +C 0.080453 4.569328 0.224865 +O -0.364249 3.253570 0.557011 +C -0.038601 2.308623 -0.368305 +O 0.539437 2.526579 -1.428372 +C -0.551041 0.933536 0.056938 +C -1.968727 0.762690 -0.502990 +C -2.628785 -0.526007 -0.071578 +C -3.061765 -0.695076 1.250851 +C -3.661359 -1.889973 1.651486 +C -3.835298 -2.925631 0.735899 +C -3.409707 -2.767854 -0.581368 +C -2.808868 -1.574191 -0.984391 +N 0.375321 -0.071417 -0.478680 +C 1.333589 -0.652488 0.322230 +O 1.393179 -0.478067 1.536888 +C 2.332454 -1.550790 -0.437715 +C 3.430120 -0.718565 -1.091765 +C 4.085967 0.220063 -0.119898 +O 4.957357 -0.060351 0.685247 +O 3.590418 1.469525 -0.188238 +N 2.875190 -2.589307 0.462971 +H 1.169638 4.591817 0.118513 +H -0.200970 5.238546 1.042502 +H -0.406725 4.916884 -0.691440 +H -0.546270 0.880846 1.151370 +H -2.605448 1.598343 -0.182505 +H -1.948949 0.816813 -1.600084 +H -2.932549 0.100534 1.981384 +H -3.990533 -2.013581 2.680001 +H -4.301165 -3.856005 1.049671 +H -3.544824 -3.576261 -1.295199 +H -2.481495 -1.471336 -2.016173 +H 0.559486 -0.017315 -1.474205 +H 1.778500 -2.079903 -1.222686 +H 4.206427 -1.352242 -1.536500 +H 3.017456 -0.126867 -1.918637 +H 4.071963 1.953063 0.516315 +H 2.092044 -3.026426 0.954962 +H 3.398332 -2.121108 1.211625 diff --git a/structures_3d/IAZDPXIOMUYVGZ-UHFFFAOYSA-N.pdb b/structures_3d/IAZDPXIOMUYVGZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..63b460eb37c251eb58b81f0b69c18db203e48459 --- /dev/null +++ b/structures_3d/IAZDPXIOMUYVGZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,14 @@ +HETATM 1 C1 UNL 1 -1.320 -0.098 -0.309 1.00 0.00 C +HETATM 2 S1 UNL 1 -0.097 -0.273 1.013 1.00 0.00 S +HETATM 3 O1 UNL 1 0.197 -1.736 1.165 1.00 0.00 O +HETATM 4 C2 UNL 1 1.274 0.464 0.091 1.00 0.00 C +HETATM 5 H1 UNL 1 -2.264 -0.530 0.031 1.00 0.00 H +HETATM 6 H2 UNL 1 -1.467 0.962 -0.531 1.00 0.00 H +HETATM 7 H3 UNL 1 -0.981 -0.626 -1.203 1.00 0.00 H +HETATM 8 H4 UNL 1 1.451 -0.099 -0.828 1.00 0.00 H +HETATM 9 H5 UNL 1 2.170 0.431 0.715 1.00 0.00 H +HETATM 10 H6 UNL 1 1.037 1.504 -0.145 1.00 0.00 H +CONECT 1 2 5 6 7 +CONECT 2 3 3 4 +CONECT 4 8 9 10 +END diff --git a/structures_3d/IAZDPXIOMUYVGZ-UHFFFAOYSA-N.sdf b/structures_3d/IAZDPXIOMUYVGZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0525992577ec7db7d44dd47578b0ea952215e724 --- /dev/null +++ b/structures_3d/IAZDPXIOMUYVGZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,24 @@ + + RDKit 3D + + 10 9 0 0 0 0 0 0 0 0999 V2000 + -1.3198 -0.0977 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0971 -0.2731 1.0133 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1966 -1.7363 1.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2738 0.4643 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2640 -0.5299 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4667 0.9617 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9807 -0.6256 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4509 -0.0987 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1703 0.4310 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0366 1.5042 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 1 5 1 0 + 1 6 1 0 + 1 7 1 0 + 4 8 1 0 + 4 9 1 0 + 4 10 1 0 +M END diff --git a/structures_3d/IAZDPXIOMUYVGZ-UHFFFAOYSA-N.xyz b/structures_3d/IAZDPXIOMUYVGZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..24694c73ac370aebbf6ac18e54e9f28993266a59 --- /dev/null +++ b/structures_3d/IAZDPXIOMUYVGZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,12 @@ +10 + +C -1.319786 -0.097711 -0.308527 +S -0.097081 -0.273095 1.013273 +O 0.196614 -1.736258 1.164823 +C 1.273819 0.464321 0.091442 +H -2.263979 -0.529876 0.031164 +H -1.466672 0.961721 -0.531057 +H -0.980702 -0.625616 -1.203036 +H 1.450881 -0.098695 -0.828053 +H 2.170330 0.431036 0.714995 +H 1.036576 1.504172 -0.145025 diff --git a/structures_3d/ICLWTJIMXVISSR-UHFFFAOYSA-N.pdb b/structures_3d/ICLWTJIMXVISSR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e7ba77178412f1afe7f5b69f412ec3750590d182 --- /dev/null +++ b/structures_3d/ICLWTJIMXVISSR-UHFFFAOYSA-N.pdb @@ -0,0 +1,106 @@ +HETATM 1 C1 UNL 1 7.693 0.286 2.202 1.00 0.00 C +HETATM 2 C2 UNL 1 6.222 0.007 1.913 1.00 0.00 C +HETATM 3 N1 UNL 1 5.866 0.097 0.487 1.00 0.00 N +HETATM 4 C3 UNL 1 6.618 -0.821 -0.383 1.00 0.00 C +HETATM 5 C4 UNL 1 6.409 -2.312 -0.137 1.00 0.00 C +HETATM 6 C5 UNL 1 4.401 0.003 0.329 1.00 0.00 C +HETATM 7 C6 UNL 1 3.877 0.377 -1.068 1.00 0.00 C +HETATM 8 O1 UNL 1 2.453 0.506 -1.052 1.00 0.00 O +HETATM 9 C7 UNL 1 1.669 -0.605 -1.208 1.00 0.00 C +HETATM 10 C8 UNL 1 0.283 -0.393 -1.094 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.636 -1.440 -1.269 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.154 -2.727 -1.501 1.00 0.00 C +HETATM 13 C11 UNL 1 1.222 -2.953 -1.598 1.00 0.00 C +HETATM 14 C12 UNL 1 2.129 -1.897 -1.457 1.00 0.00 C +HETATM 15 O2 UNL 1 -1.961 -1.124 -1.139 1.00 0.00 O +HETATM 16 C13 UNL 1 -2.911 -1.897 -1.873 1.00 0.00 C +HETATM 17 C14 UNL 1 -3.660 -2.896 -0.969 1.00 0.00 C +HETATM 18 N2 UNL 1 -4.592 -2.369 0.053 1.00 0.00 N +HETATM 19 C15 UNL 1 -5.677 -1.539 -0.494 1.00 0.00 C +HETATM 20 C16 UNL 1 -6.527 -2.249 -1.543 1.00 0.00 C +HETATM 21 C17 UNL 1 -3.864 -1.662 1.123 1.00 0.00 C +HETATM 22 C18 UNL 1 -4.657 -1.612 2.426 1.00 0.00 C +HETATM 23 O3 UNL 1 -0.178 0.886 -0.868 1.00 0.00 O +HETATM 24 C19 UNL 1 -0.354 1.106 0.537 1.00 0.00 C +HETATM 25 C20 UNL 1 -0.301 2.615 0.845 1.00 0.00 C +HETATM 26 N3 UNL 1 -1.578 3.349 0.655 1.00 0.00 N +HETATM 27 C21 UNL 1 -1.960 3.403 -0.768 1.00 0.00 C +HETATM 28 C22 UNL 1 -3.165 2.506 -1.021 1.00 0.00 C +HETATM 29 C23 UNL 1 -1.467 4.696 1.244 1.00 0.00 C +HETATM 30 C24 UNL 1 -2.827 5.368 1.417 1.00 0.00 C +HETATM 31 H1 UNL 1 7.849 0.380 3.281 1.00 0.00 H +HETATM 32 H2 UNL 1 8.016 1.223 1.736 1.00 0.00 H +HETATM 33 H3 UNL 1 8.338 -0.523 1.847 1.00 0.00 H +HETATM 34 H4 UNL 1 5.941 -0.965 2.335 1.00 0.00 H +HETATM 35 H5 UNL 1 5.649 0.764 2.465 1.00 0.00 H +HETATM 36 H6 UNL 1 7.689 -0.601 -0.306 1.00 0.00 H +HETATM 37 H7 UNL 1 6.383 -0.602 -1.431 1.00 0.00 H +HETATM 38 H8 UNL 1 7.049 -2.889 -0.814 1.00 0.00 H +HETATM 39 H9 UNL 1 5.376 -2.613 -0.327 1.00 0.00 H +HETATM 40 H10 UNL 1 6.672 -2.597 0.885 1.00 0.00 H +HETATM 41 H11 UNL 1 3.922 0.700 1.032 1.00 0.00 H +HETATM 42 H12 UNL 1 4.034 -0.988 0.621 1.00 0.00 H +HETATM 43 H13 UNL 1 4.216 -0.295 -1.864 1.00 0.00 H +HETATM 44 H14 UNL 1 4.264 1.370 -1.330 1.00 0.00 H +HETATM 45 H15 UNL 1 -0.823 -3.575 -1.597 1.00 0.00 H +HETATM 46 H16 UNL 1 1.589 -3.960 -1.781 1.00 0.00 H +HETATM 47 H17 UNL 1 3.185 -2.126 -1.546 1.00 0.00 H +HETATM 48 H18 UNL 1 -2.450 -2.420 -2.720 1.00 0.00 H +HETATM 49 H19 UNL 1 -3.616 -1.192 -2.326 1.00 0.00 H +HETATM 50 H20 UNL 1 -4.215 -3.587 -1.614 1.00 0.00 H +HETATM 51 H21 UNL 1 -2.928 -3.532 -0.455 1.00 0.00 H +HETATM 52 H22 UNL 1 -6.361 -1.260 0.315 1.00 0.00 H +HETATM 53 H23 UNL 1 -5.292 -0.601 -0.911 1.00 0.00 H +HETATM 54 H24 UNL 1 -5.980 -2.400 -2.479 1.00 0.00 H +HETATM 55 H25 UNL 1 -6.873 -3.222 -1.179 1.00 0.00 H +HETATM 56 H26 UNL 1 -7.410 -1.644 -1.776 1.00 0.00 H +HETATM 57 H27 UNL 1 -2.929 -2.190 1.349 1.00 0.00 H +HETATM 58 H28 UNL 1 -3.593 -0.643 0.822 1.00 0.00 H +HETATM 59 H29 UNL 1 -4.032 -1.197 3.224 1.00 0.00 H +HETATM 60 H30 UNL 1 -4.973 -2.614 2.736 1.00 0.00 H +HETATM 61 H31 UNL 1 -5.545 -0.977 2.346 1.00 0.00 H +HETATM 62 H32 UNL 1 0.451 0.622 1.107 1.00 0.00 H +HETATM 63 H33 UNL 1 -1.306 0.677 0.870 1.00 0.00 H +HETATM 64 H34 UNL 1 0.500 3.090 0.265 1.00 0.00 H +HETATM 65 H35 UNL 1 -0.027 2.692 1.904 1.00 0.00 H +HETATM 66 H36 UNL 1 -2.232 4.418 -1.079 1.00 0.00 H +HETATM 67 H37 UNL 1 -1.135 3.124 -1.434 1.00 0.00 H +HETATM 68 H38 UNL 1 -3.434 2.531 -2.082 1.00 0.00 H +HETATM 69 H39 UNL 1 -4.031 2.846 -0.445 1.00 0.00 H +HETATM 70 H40 UNL 1 -2.967 1.464 -0.750 1.00 0.00 H +HETATM 71 H41 UNL 1 -1.033 4.621 2.250 1.00 0.00 H +HETATM 72 H42 UNL 1 -0.796 5.335 0.655 1.00 0.00 H +HETATM 73 H43 UNL 1 -3.504 4.737 2.002 1.00 0.00 H +HETATM 74 H44 UNL 1 -2.706 6.317 1.950 1.00 0.00 H +HETATM 75 H45 UNL 1 -3.306 5.589 0.459 1.00 0.00 H +CONECT 1 2 31 32 33 +CONECT 2 3 34 35 +CONECT 3 4 6 +CONECT 4 5 36 37 +CONECT 5 38 39 40 +CONECT 6 7 41 42 +CONECT 7 8 43 44 +CONECT 8 9 +CONECT 9 10 14 14 +CONECT 10 11 11 23 +CONECT 11 12 15 +CONECT 12 13 13 45 +CONECT 13 14 46 +CONECT 14 47 +CONECT 15 16 +CONECT 16 17 48 49 +CONECT 17 18 50 51 +CONECT 18 19 21 +CONECT 19 20 52 53 +CONECT 20 54 55 56 +CONECT 21 22 57 58 +CONECT 22 59 60 61 +CONECT 23 24 +CONECT 24 25 62 63 +CONECT 25 26 64 65 +CONECT 26 27 29 +CONECT 27 28 66 67 +CONECT 28 68 69 70 +CONECT 29 30 71 72 +CONECT 30 73 74 75 +END diff --git a/structures_3d/ICLWTJIMXVISSR-UHFFFAOYSA-N.sdf b/structures_3d/ICLWTJIMXVISSR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e8b66b216ebcbb9d2d87134ef5839511980de377 --- /dev/null +++ b/structures_3d/ICLWTJIMXVISSR-UHFFFAOYSA-N.sdf @@ -0,0 +1,155 @@ + + RDKit 3D + + 75 75 0 0 0 0 0 0 0 0999 V2000 + 7.6927 0.2862 2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2216 0.0070 1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8660 0.0971 0.4867 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6176 -0.8212 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4092 -2.3122 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4007 0.0031 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8773 0.3774 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4534 0.5063 -1.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6687 -0.6046 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2826 -0.3927 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6362 -1.4397 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1537 -2.7266 -1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2217 -2.9526 -1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1290 -1.8974 -1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9606 -1.1235 -1.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9107 -1.8968 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6596 -2.8961 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5918 -2.3694 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6768 -1.5388 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5268 -2.2488 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8644 -1.6617 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6571 -1.6116 2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1779 0.8860 -0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3540 1.1064 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3014 2.6151 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5780 3.3493 0.6554 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9600 3.4028 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1645 2.5058 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4670 4.6960 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8265 5.3682 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8493 0.3799 3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0163 1.2231 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3378 -0.5233 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9410 -0.9654 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6494 0.7638 2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6888 -0.6011 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3834 -0.6019 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0488 -2.8890 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3755 -2.6132 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6724 -2.5966 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9218 0.6996 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0339 -0.9880 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2158 -0.2951 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2642 1.3703 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8233 -3.5752 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5894 -3.9596 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1848 -2.1264 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4503 -2.4203 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6155 -1.1917 -2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2150 -3.5869 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9277 -3.5317 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3607 -1.2601 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2918 -0.6006 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9798 -2.3996 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8730 -3.2218 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4098 -1.6438 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9294 -2.1902 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5933 -0.6433 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0316 -1.1974 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9727 -2.6143 2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5450 -0.9774 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4510 0.6219 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3062 0.6768 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4998 3.0899 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0267 2.6919 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2322 4.4183 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1351 3.1244 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4343 2.5307 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0311 2.8462 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9667 1.4643 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0331 4.6209 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7963 5.3354 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5043 4.7374 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7061 6.3167 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3056 5.5893 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 11 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 10 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 26 29 1 0 + 29 30 1 0 + 14 9 2 0 + 1 31 1 0 + 1 32 1 0 + 1 33 1 0 + 2 34 1 0 + 2 35 1 0 + 4 36 1 0 + 4 37 1 0 + 5 38 1 0 + 5 39 1 0 + 5 40 1 0 + 6 41 1 0 + 6 42 1 0 + 7 43 1 0 + 7 44 1 0 + 12 45 1 0 + 13 46 1 0 + 14 47 1 0 + 16 48 1 0 + 16 49 1 0 + 17 50 1 0 + 17 51 1 0 + 19 52 1 0 + 19 53 1 0 + 20 54 1 0 + 20 55 1 0 + 20 56 1 0 + 21 57 1 0 + 21 58 1 0 + 22 59 1 0 + 22 60 1 0 + 22 61 1 0 + 24 62 1 0 + 24 63 1 0 + 25 64 1 0 + 25 65 1 0 + 27 66 1 0 + 27 67 1 0 + 28 68 1 0 + 28 69 1 0 + 28 70 1 0 + 29 71 1 0 + 29 72 1 0 + 30 73 1 0 + 30 74 1 0 + 30 75 1 0 +M END diff --git a/structures_3d/ICLWTJIMXVISSR-UHFFFAOYSA-N.xyz b/structures_3d/ICLWTJIMXVISSR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ba48fd835d79db67ce70f92cfc86906456fe6257 --- /dev/null +++ b/structures_3d/ICLWTJIMXVISSR-UHFFFAOYSA-N.xyz @@ -0,0 +1,77 @@ +75 + +C 7.692739 0.286200 2.201667 +C 6.221640 0.007015 1.913329 +N 5.865961 0.097135 0.486653 +C 6.617558 -0.821211 -0.383052 +C 6.409164 -2.312237 -0.137405 +C 4.400739 0.003103 0.329359 +C 3.877306 0.377438 -1.068394 +O 2.453377 0.506348 -1.052245 +C 1.668690 -0.604622 -1.208319 +C 0.282592 -0.392736 -1.094251 +C -0.636176 -1.439670 -1.269332 +C -0.153651 -2.726567 -1.500886 +C 1.221667 -2.952584 -1.597636 +C 2.129044 -1.897371 -1.457163 +O -1.960593 -1.123547 -1.138673 +C -2.910662 -1.896822 -1.872931 +C -3.659604 -2.896098 -0.968753 +N -4.591796 -2.369442 0.053190 +C -5.676786 -1.538757 -0.493644 +C -6.526849 -2.248792 -1.543014 +C -3.864357 -1.661676 1.122974 +C -4.657129 -1.611610 2.426490 +O -0.177898 0.885963 -0.868198 +C -0.353974 1.106384 0.536995 +C -0.301435 2.615067 0.845387 +N -1.577997 3.349325 0.655434 +C -1.960015 3.402760 -0.768374 +C -3.164532 2.505767 -1.021044 +C -1.467018 4.696034 1.243909 +C -2.826524 5.368240 1.416717 +H 7.849286 0.379908 3.281250 +H 8.016276 1.223077 1.736449 +H 8.337831 -0.523277 1.846798 +H 5.940959 -0.965450 2.335103 +H 5.649375 0.763766 2.465360 +H 7.688794 -0.601114 -0.305580 +H 6.383441 -0.601861 -1.431403 +H 7.048829 -2.888994 -0.813791 +H 5.375513 -2.613209 -0.326551 +H 6.672390 -2.596599 0.884519 +H 3.921774 0.699604 1.031738 +H 4.033911 -0.987955 0.620874 +H 4.215840 -0.295082 -1.864193 +H 4.264226 1.370273 -1.330321 +H -0.823339 -3.575245 -1.597251 +H 1.589446 -3.959647 -1.780747 +H 3.184775 -2.126375 -1.545622 +H -2.450307 -2.420314 -2.720220 +H -3.615532 -1.191693 -2.325850 +H -4.214988 -3.586937 -1.614446 +H -2.927705 -3.531713 -0.455121 +H -6.360690 -1.260059 0.314971 +H -5.291796 -0.600594 -0.911274 +H -5.979788 -2.399637 -2.478574 +H -6.872998 -3.221804 -1.178629 +H -7.409763 -1.643766 -1.776060 +H -2.929431 -2.190204 1.348755 +H -3.593343 -0.643255 0.821557 +H -4.031606 -1.197404 3.224387 +H -4.972750 -2.614337 2.735537 +H -5.545049 -0.977403 2.345808 +H 0.450988 0.621925 1.107354 +H -1.306182 0.676833 0.870278 +H 0.499758 3.089910 0.264772 +H -0.026688 2.691938 1.904183 +H -2.232229 4.418345 -1.079346 +H -1.135147 3.124400 -1.433566 +H -3.434285 2.530709 -2.081771 +H -4.031149 2.846200 -0.444577 +H -2.966706 1.464304 -0.750284 +H -1.033103 4.620891 2.249894 +H -0.796282 5.335381 0.655032 +H -3.504337 4.737376 2.002410 +H -2.706113 6.316744 1.950305 +H -3.305589 5.589304 0.459050 diff --git a/structures_3d/ICSNLGPSRYBMBD-UHFFFAOYSA-N.pdb b/structures_3d/ICSNLGPSRYBMBD-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ec25db654a7afd9d3a2987d2c00f0ffad6c1c5ef --- /dev/null +++ b/structures_3d/ICSNLGPSRYBMBD-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 -1.238 0.322 0.896 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.768 -0.063 -0.328 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.886 -0.366 -1.351 1.00 0.00 C +HETATM 4 N1 UNL 1 0.460 -0.314 -1.227 1.00 0.00 N +HETATM 5 C4 UNL 1 0.952 0.055 -0.034 1.00 0.00 C +HETATM 6 C5 UNL 1 0.145 0.386 1.046 1.00 0.00 C +HETATM 7 N2 UNL 1 2.339 0.123 0.072 1.00 0.00 N +HETATM 8 H1 UNL 1 -1.891 0.579 1.724 1.00 0.00 H +HETATM 9 H2 UNL 1 -2.839 -0.119 -0.484 1.00 0.00 H +HETATM 10 H3 UNL 1 -1.247 -0.667 -2.330 1.00 0.00 H +HETATM 11 H4 UNL 1 0.583 0.700 1.986 1.00 0.00 H +HETATM 12 H5 UNL 1 2.677 -0.435 0.847 1.00 0.00 H +HETATM 13 H6 UNL 1 2.713 -0.201 -0.817 1.00 0.00 H +CONECT 1 2 2 6 8 +CONECT 2 3 9 +CONECT 3 4 4 10 +CONECT 4 5 +CONECT 5 6 6 7 +CONECT 6 11 +CONECT 7 12 13 +END diff --git a/structures_3d/ICSNLGPSRYBMBD-UHFFFAOYSA-N.sdf b/structures_3d/ICSNLGPSRYBMBD-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..65873fdae811991e3976597ec1cea8ef1499a7c4 --- /dev/null +++ b/structures_3d/ICSNLGPSRYBMBD-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + -1.2379 0.3225 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7682 -0.0625 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8856 -0.3658 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4598 -0.3142 -1.2273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9524 0.0546 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1449 0.3856 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3393 0.1226 0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8914 0.5790 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8393 -0.1192 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2468 -0.6668 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5827 0.7000 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6775 -0.4350 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7127 -0.2009 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 6 1 1 0 + 1 8 1 0 + 2 9 1 0 + 3 10 1 0 + 6 11 1 0 + 7 12 1 0 + 7 13 1 0 +M END diff --git a/structures_3d/ICSNLGPSRYBMBD-UHFFFAOYSA-N.xyz b/structures_3d/ICSNLGPSRYBMBD-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dbf2e2b13370096c9697f0c0f54d4c36480f5f2b --- /dev/null +++ b/structures_3d/ICSNLGPSRYBMBD-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C -1.237888 0.322494 0.895600 +C -1.768204 -0.062521 -0.328390 +C -0.885620 -0.365760 -1.350979 +N 0.459755 -0.314223 -1.227292 +C 0.952394 0.054620 -0.033506 +C 0.144877 0.385638 1.045810 +N 2.339339 0.122588 0.072460 +H -1.891385 0.578986 1.723940 +H -2.839282 -0.119156 -0.484483 +H -1.246840 -0.666774 -2.330090 +H 0.582713 0.700049 1.986425 +H 2.677461 -0.435031 0.847275 +H 2.712680 -0.200912 -0.816770 diff --git a/structures_3d/IDGQXGPQOGUGIX-SECBINFHSA-N.pdb b/structures_3d/IDGQXGPQOGUGIX-SECBINFHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..91ce952fe7ffdc0940f9be56a09c2dbf5b04ef5b --- /dev/null +++ b/structures_3d/IDGQXGPQOGUGIX-SECBINFHSA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 -3.690 -0.587 -1.106 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.722 -0.857 0.261 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.685 -0.416 1.085 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.601 0.294 0.549 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.589 0.572 -0.825 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.625 0.128 -1.649 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.499 0.791 1.453 1.00 0.00 C +HETATM 8 O1 UNL 1 0.793 0.722 0.844 1.00 0.00 O +HETATM 9 C8 UNL 1 1.320 -0.616 0.819 1.00 0.00 C +HETATM 10 C9 UNL 1 2.737 -0.594 0.231 1.00 0.00 C +HETATM 11 C10 UNL 1 2.671 -0.251 -1.261 1.00 0.00 C +HETATM 12 O2 UNL 1 1.897 -0.712 -2.085 1.00 0.00 O +HETATM 13 O3 UNL 1 3.635 0.615 -1.658 1.00 0.00 O +HETATM 14 N1 UNL 1 3.598 0.370 0.973 1.00 0.00 N +HETATM 15 H1 UNL 1 -4.496 -0.932 -1.748 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.555 -1.410 0.685 1.00 0.00 H +HETATM 17 H3 UNL 1 -2.730 -0.631 2.151 1.00 0.00 H +HETATM 18 H4 UNL 1 -0.762 1.129 -1.263 1.00 0.00 H +HETATM 19 H5 UNL 1 -2.597 0.340 -2.715 1.00 0.00 H +HETATM 20 H6 UNL 1 -0.695 1.846 1.678 1.00 0.00 H +HETATM 21 H7 UNL 1 -0.485 0.252 2.408 1.00 0.00 H +HETATM 22 H8 UNL 1 0.667 -1.263 0.223 1.00 0.00 H +HETATM 23 H9 UNL 1 1.357 -1.004 1.844 1.00 0.00 H +HETATM 24 H10 UNL 1 3.195 -1.586 0.306 1.00 0.00 H +HETATM 25 H11 UNL 1 3.466 0.721 -2.617 1.00 0.00 H +HETATM 26 H12 UNL 1 4.353 0.642 0.336 1.00 0.00 H +HETATM 27 H13 UNL 1 3.040 1.223 1.082 1.00 0.00 H +CONECT 1 2 2 6 15 +CONECT 2 3 16 +CONECT 3 4 4 17 +CONECT 4 5 7 +CONECT 5 6 6 18 +CONECT 6 19 +CONECT 7 8 20 21 +CONECT 8 9 +CONECT 9 10 22 23 +CONECT 10 11 14 24 +CONECT 11 12 12 13 +CONECT 13 25 +CONECT 14 26 27 +END diff --git a/structures_3d/IDGQXGPQOGUGIX-SECBINFHSA-N.sdf b/structures_3d/IDGQXGPQOGUGIX-SECBINFHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8c1b8d4481bb1099743844544ea7db91bc7286a1 --- /dev/null +++ b/structures_3d/IDGQXGPQOGUGIX-SECBINFHSA-N.sdf @@ -0,0 +1,59 @@ + + RDKit 3D + + 27 27 0 0 0 0 0 0 0 0999 V2000 + -3.6901 -0.5866 -1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7217 -0.8567 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6850 -0.4155 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6009 0.2941 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5891 0.5722 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6248 0.1285 -1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4986 0.7913 1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7934 0.7221 0.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3201 -0.6155 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7372 -0.5942 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6713 -0.2508 -1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8974 -0.7121 -2.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6354 0.6149 -1.6577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5981 0.3701 0.9734 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4959 -0.9318 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5553 -1.4105 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7298 -0.6313 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7622 1.1288 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5972 0.3404 -2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6950 1.8455 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4845 0.2523 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6667 -1.2626 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3567 -1.0037 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1948 -1.5864 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4660 0.7213 -2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3526 0.6421 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0403 1.2233 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 10 14 1 0 + 6 1 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 5 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 + 9 22 1 0 + 9 23 1 0 + 10 24 1 0 + 13 25 1 0 + 14 26 1 0 + 14 27 1 0 +M END diff --git a/structures_3d/IDGQXGPQOGUGIX-SECBINFHSA-N.xyz b/structures_3d/IDGQXGPQOGUGIX-SECBINFHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a09e9831333f243dec4bf471411b1064a9ed413c --- /dev/null +++ b/structures_3d/IDGQXGPQOGUGIX-SECBINFHSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C -3.690072 -0.586608 -1.106060 +C -3.721726 -0.856696 0.260621 +C -2.685010 -0.415531 1.085410 +C -1.600923 0.294127 0.549083 +C -1.589110 0.572243 -0.825400 +C -2.624753 0.128493 -1.648976 +C -0.498579 0.791304 1.452846 +O 0.793419 0.722144 0.844132 +C 1.320141 -0.615513 0.818735 +C 2.737185 -0.594226 0.231040 +C 2.671308 -0.250843 -1.260830 +O 1.897440 -0.712109 -2.084956 +O 3.635387 0.614934 -1.657685 +N 3.598133 0.370145 0.973369 +H -4.495860 -0.931831 -1.748266 +H -4.555302 -1.410452 0.684657 +H -2.729828 -0.631267 2.150521 +H -0.762241 1.128800 -1.262537 +H -2.597215 0.340443 -2.714566 +H -0.695024 1.845544 1.677918 +H -0.484536 0.252339 2.407748 +H 0.666696 -1.262573 0.223263 +H 1.356681 -1.003674 1.843923 +H 3.194850 -1.586439 0.306225 +H 3.466015 0.721319 -2.617396 +H 4.352580 0.642053 0.335569 +H 3.040343 1.223251 1.081612 diff --git a/structures_3d/IDGQXGPQOGUGIX-VIFPVBQESA-N.pdb b/structures_3d/IDGQXGPQOGUGIX-VIFPVBQESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..91ce952fe7ffdc0940f9be56a09c2dbf5b04ef5b --- /dev/null +++ b/structures_3d/IDGQXGPQOGUGIX-VIFPVBQESA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 -3.690 -0.587 -1.106 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.722 -0.857 0.261 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.685 -0.416 1.085 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.601 0.294 0.549 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.589 0.572 -0.825 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.625 0.128 -1.649 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.499 0.791 1.453 1.00 0.00 C +HETATM 8 O1 UNL 1 0.793 0.722 0.844 1.00 0.00 O +HETATM 9 C8 UNL 1 1.320 -0.616 0.819 1.00 0.00 C +HETATM 10 C9 UNL 1 2.737 -0.594 0.231 1.00 0.00 C +HETATM 11 C10 UNL 1 2.671 -0.251 -1.261 1.00 0.00 C +HETATM 12 O2 UNL 1 1.897 -0.712 -2.085 1.00 0.00 O +HETATM 13 O3 UNL 1 3.635 0.615 -1.658 1.00 0.00 O +HETATM 14 N1 UNL 1 3.598 0.370 0.973 1.00 0.00 N +HETATM 15 H1 UNL 1 -4.496 -0.932 -1.748 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.555 -1.410 0.685 1.00 0.00 H +HETATM 17 H3 UNL 1 -2.730 -0.631 2.151 1.00 0.00 H +HETATM 18 H4 UNL 1 -0.762 1.129 -1.263 1.00 0.00 H +HETATM 19 H5 UNL 1 -2.597 0.340 -2.715 1.00 0.00 H +HETATM 20 H6 UNL 1 -0.695 1.846 1.678 1.00 0.00 H +HETATM 21 H7 UNL 1 -0.485 0.252 2.408 1.00 0.00 H +HETATM 22 H8 UNL 1 0.667 -1.263 0.223 1.00 0.00 H +HETATM 23 H9 UNL 1 1.357 -1.004 1.844 1.00 0.00 H +HETATM 24 H10 UNL 1 3.195 -1.586 0.306 1.00 0.00 H +HETATM 25 H11 UNL 1 3.466 0.721 -2.617 1.00 0.00 H +HETATM 26 H12 UNL 1 4.353 0.642 0.336 1.00 0.00 H +HETATM 27 H13 UNL 1 3.040 1.223 1.082 1.00 0.00 H +CONECT 1 2 2 6 15 +CONECT 2 3 16 +CONECT 3 4 4 17 +CONECT 4 5 7 +CONECT 5 6 6 18 +CONECT 6 19 +CONECT 7 8 20 21 +CONECT 8 9 +CONECT 9 10 22 23 +CONECT 10 11 14 24 +CONECT 11 12 12 13 +CONECT 13 25 +CONECT 14 26 27 +END diff --git a/structures_3d/IDGQXGPQOGUGIX-VIFPVBQESA-N.sdf b/structures_3d/IDGQXGPQOGUGIX-VIFPVBQESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8c1b8d4481bb1099743844544ea7db91bc7286a1 --- /dev/null +++ b/structures_3d/IDGQXGPQOGUGIX-VIFPVBQESA-N.sdf @@ -0,0 +1,59 @@ + + RDKit 3D + + 27 27 0 0 0 0 0 0 0 0999 V2000 + -3.6901 -0.5866 -1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7217 -0.8567 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6850 -0.4155 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6009 0.2941 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5891 0.5722 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6248 0.1285 -1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4986 0.7913 1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7934 0.7221 0.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3201 -0.6155 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7372 -0.5942 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6713 -0.2508 -1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8974 -0.7121 -2.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6354 0.6149 -1.6577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5981 0.3701 0.9734 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4959 -0.9318 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5553 -1.4105 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7298 -0.6313 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7622 1.1288 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5972 0.3404 -2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6950 1.8455 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4845 0.2523 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6667 -1.2626 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3567 -1.0037 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1948 -1.5864 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4660 0.7213 -2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3526 0.6421 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0403 1.2233 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 10 14 1 0 + 6 1 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 5 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 + 9 22 1 0 + 9 23 1 0 + 10 24 1 0 + 13 25 1 0 + 14 26 1 0 + 14 27 1 0 +M END diff --git a/structures_3d/IDGQXGPQOGUGIX-VIFPVBQESA-N.xyz b/structures_3d/IDGQXGPQOGUGIX-VIFPVBQESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a09e9831333f243dec4bf471411b1064a9ed413c --- /dev/null +++ b/structures_3d/IDGQXGPQOGUGIX-VIFPVBQESA-N.xyz @@ -0,0 +1,29 @@ +27 + +C -3.690072 -0.586608 -1.106060 +C -3.721726 -0.856696 0.260621 +C -2.685010 -0.415531 1.085410 +C -1.600923 0.294127 0.549083 +C -1.589110 0.572243 -0.825400 +C -2.624753 0.128493 -1.648976 +C -0.498579 0.791304 1.452846 +O 0.793419 0.722144 0.844132 +C 1.320141 -0.615513 0.818735 +C 2.737185 -0.594226 0.231040 +C 2.671308 -0.250843 -1.260830 +O 1.897440 -0.712109 -2.084956 +O 3.635387 0.614934 -1.657685 +N 3.598133 0.370145 0.973369 +H -4.495860 -0.931831 -1.748266 +H -4.555302 -1.410452 0.684657 +H -2.729828 -0.631267 2.150521 +H -0.762241 1.128800 -1.262537 +H -2.597215 0.340443 -2.714566 +H -0.695024 1.845544 1.677918 +H -0.484536 0.252339 2.407748 +H 0.666696 -1.262573 0.223263 +H 1.356681 -1.003674 1.843923 +H 3.194850 -1.586439 0.306225 +H 3.466015 0.721319 -2.617396 +H 4.352580 0.642053 0.335569 +H 3.040343 1.223251 1.081612 diff --git a/structures_3d/IEHDJWSAXBGJIP-RYUDHWBXSA-N.pdb b/structures_3d/IEHDJWSAXBGJIP-RYUDHWBXSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..14943d4d84374fd1f8015ef8dfb7a2cd551b5b5e --- /dev/null +++ b/structures_3d/IEHDJWSAXBGJIP-RYUDHWBXSA-N.pdb @@ -0,0 +1,57 @@ +HETATM 1 C1 UNL 1 -2.334 -1.398 1.194 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.035 -1.656 -0.289 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.190 -2.468 -0.884 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.808 -0.324 -1.043 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.501 -0.570 -2.525 1.00 0.00 C +HETATM 6 O1 UNL 1 -0.413 -0.877 -2.995 1.00 0.00 O +HETATM 7 O2 UNL 1 -2.579 -0.446 -3.325 1.00 0.00 O +HETATM 8 N1 UNL 1 -0.642 0.398 -0.513 1.00 0.00 N +HETATM 9 C6 UNL 1 -0.628 1.777 -0.457 1.00 0.00 C +HETATM 10 O3 UNL 1 -1.639 2.459 -0.635 1.00 0.00 O +HETATM 11 C7 UNL 1 0.760 2.418 -0.190 1.00 0.00 C +HETATM 12 C8 UNL 1 1.288 2.084 1.217 1.00 0.00 C +HETATM 13 C9 UNL 1 2.125 0.824 1.248 1.00 0.00 C +HETATM 14 C10 UNL 1 3.413 0.828 0.676 1.00 0.00 C +HETATM 15 C11 UNL 1 4.196 -0.330 0.677 1.00 0.00 C +HETATM 16 C12 UNL 1 3.707 -1.500 1.254 1.00 0.00 C +HETATM 17 C13 UNL 1 2.435 -1.513 1.835 1.00 0.00 C +HETATM 18 C14 UNL 1 1.648 -0.355 1.838 1.00 0.00 C +HETATM 19 N2 UNL 1 0.645 3.894 -0.343 1.00 0.00 N +HETATM 20 H1 UNL 1 -2.518 -2.337 1.729 1.00 0.00 H +HETATM 21 H2 UNL 1 -1.491 -0.901 1.687 1.00 0.00 H +HETATM 22 H3 UNL 1 -3.219 -0.757 1.317 1.00 0.00 H +HETATM 23 H4 UNL 1 -1.125 -2.272 -0.352 1.00 0.00 H +HETATM 24 H5 UNL 1 -2.987 -2.758 -1.919 1.00 0.00 H +HETATM 25 H6 UNL 1 -3.341 -3.393 -0.321 1.00 0.00 H +HETATM 26 H7 UNL 1 -4.129 -1.899 -0.866 1.00 0.00 H +HETATM 27 H8 UNL 1 -2.694 0.317 -0.971 1.00 0.00 H +HETATM 28 H9 UNL 1 -2.239 -0.627 -4.227 1.00 0.00 H +HETATM 29 H10 UNL 1 0.258 -0.058 -0.644 1.00 0.00 H +HETATM 30 H11 UNL 1 1.441 2.064 -0.978 1.00 0.00 H +HETATM 31 H12 UNL 1 0.469 2.011 1.939 1.00 0.00 H +HETATM 32 H13 UNL 1 1.935 2.891 1.575 1.00 0.00 H +HETATM 33 H14 UNL 1 3.813 1.736 0.224 1.00 0.00 H +HETATM 34 H15 UNL 1 5.190 -0.322 0.222 1.00 0.00 H +HETATM 35 H16 UNL 1 4.317 -2.398 1.250 1.00 0.00 H +HETATM 36 H17 UNL 1 2.058 -2.428 2.286 1.00 0.00 H +HETATM 37 H18 UNL 1 0.660 -0.388 2.299 1.00 0.00 H +HETATM 38 H19 UNL 1 0.265 4.068 -1.276 1.00 0.00 H +HETATM 39 H20 UNL 1 -0.112 4.207 0.284 1.00 0.00 H +CONECT 1 2 20 21 22 +CONECT 2 3 4 23 +CONECT 3 24 25 26 +CONECT 4 5 8 27 +CONECT 5 6 6 7 +CONECT 7 28 +CONECT 8 9 29 +CONECT 9 10 10 11 +CONECT 11 12 19 30 +CONECT 12 13 31 32 +CONECT 13 14 14 18 +CONECT 14 15 33 +CONECT 15 16 16 34 +CONECT 16 17 35 +CONECT 17 18 18 36 +CONECT 18 37 +CONECT 19 38 39 +END diff --git a/structures_3d/IEHDJWSAXBGJIP-RYUDHWBXSA-N.sdf b/structures_3d/IEHDJWSAXBGJIP-RYUDHWBXSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2982c21f5a7ce88cd41e98c13ad09d238a101a04 --- /dev/null +++ b/structures_3d/IEHDJWSAXBGJIP-RYUDHWBXSA-N.sdf @@ -0,0 +1,83 @@ + + RDKit 3D + + 39 39 0 0 0 0 0 0 0 0999 V2000 + -2.3342 -1.3977 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0346 -1.6561 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1900 -2.4676 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8076 -0.3237 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5008 -0.5695 -2.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4126 -0.8767 -2.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5791 -0.4465 -3.3245 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6419 0.3977 -0.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6283 1.7771 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6386 2.4587 -0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 2.4184 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2883 2.0837 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1249 0.8237 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4126 0.8284 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1961 -0.3301 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7068 -1.5004 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4349 -1.5126 1.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6476 -0.3554 1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6453 3.8941 -0.3425 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5181 -2.3372 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4908 -0.9012 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2193 -0.7568 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1249 -2.2718 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9869 -2.7584 -1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3411 -3.3929 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1286 -1.8990 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6941 0.3174 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2392 -0.6271 -4.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2579 -0.0582 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4409 2.0638 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4688 2.0107 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9351 2.8906 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8129 1.7363 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1899 -0.3224 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3170 -2.3984 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0583 -2.4283 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6604 -0.3880 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2651 4.0685 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1116 4.2069 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 11 19 1 0 + 18 13 1 0 + 1 20 1 0 + 1 21 1 0 + 1 22 1 0 + 2 23 1 0 + 3 24 1 0 + 3 25 1 0 + 3 26 1 0 + 4 27 1 0 + 7 28 1 0 + 8 29 1 0 + 11 30 1 0 + 12 31 1 0 + 12 32 1 0 + 14 33 1 0 + 15 34 1 0 + 16 35 1 0 + 17 36 1 0 + 18 37 1 0 + 19 38 1 0 + 19 39 1 0 +M END diff --git a/structures_3d/IEHDJWSAXBGJIP-RYUDHWBXSA-N.xyz b/structures_3d/IEHDJWSAXBGJIP-RYUDHWBXSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ad15ba65ea240d53436cb68beb696307d0c6854f --- /dev/null +++ b/structures_3d/IEHDJWSAXBGJIP-RYUDHWBXSA-N.xyz @@ -0,0 +1,41 @@ +39 + +C -2.334193 -1.397659 1.194063 +C -2.034643 -1.656134 -0.288707 +C -3.189990 -2.467620 -0.883991 +C -1.807627 -0.323742 -1.042998 +C -1.500815 -0.569502 -2.525015 +O -0.412555 -0.876711 -2.994608 +O -2.579088 -0.446484 -3.324506 +N -0.641890 0.397740 -0.512977 +C -0.628325 1.777147 -0.457034 +O -1.638558 2.458702 -0.635302 +C 0.759657 2.418377 -0.190196 +C 1.288292 2.083660 1.217376 +C 2.124939 0.823728 1.248493 +C 3.412622 0.828409 0.675919 +C 4.196115 -0.330101 0.676677 +C 3.706774 -1.500354 1.254069 +C 2.434914 -1.512593 1.834588 +C 1.647564 -0.355395 1.837867 +N 0.645298 3.894119 -0.342525 +H -2.518141 -2.337203 1.728958 +H -1.490762 -0.901232 1.687215 +H -3.219330 -0.756751 1.317369 +H -1.124937 -2.271755 -0.352384 +H -2.986854 -2.758385 -1.919179 +H -3.341115 -3.392945 -0.321022 +H -4.128629 -1.899048 -0.865617 +H -2.694116 0.317357 -0.970631 +H -2.239210 -0.627096 -4.227088 +H 0.257884 -0.058193 -0.644151 +H 1.440900 2.063847 -0.978115 +H 0.468751 2.010719 1.939367 +H 1.935067 2.890606 1.574724 +H 3.812861 1.736252 0.224250 +H 5.189851 -0.322448 0.222236 +H 4.316977 -2.398412 1.249946 +H 2.058331 -2.428262 2.285877 +H 0.660388 -0.388020 2.298743 +H 0.265145 4.068481 -1.275502 +H -0.111555 4.206900 0.283810 diff --git a/structures_3d/IEJIGPNLZYLLBP-UHFFFAOYSA-N.pdb b/structures_3d/IEJIGPNLZYLLBP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e2db6015924eb698803ee95b7d1ca1cc9bb19d73 --- /dev/null +++ b/structures_3d/IEJIGPNLZYLLBP-UHFFFAOYSA-N.pdb @@ -0,0 +1,18 @@ +HETATM 1 C1 UNL 1 2.318 0.217 0.070 1.00 0.00 C +HETATM 2 O1 UNL 1 1.078 0.081 0.761 1.00 0.00 O +HETATM 3 C2 UNL 1 -0.000 -0.000 -0.059 1.00 0.00 C +HETATM 4 O2 UNL 1 0.024 0.034 -1.280 1.00 0.00 O +HETATM 5 O3 UNL 1 -1.110 -0.126 0.711 1.00 0.00 O +HETATM 6 C3 UNL 1 -2.321 -0.222 -0.035 1.00 0.00 C +HETATM 7 H1 UNL 1 2.330 1.139 -0.520 1.00 0.00 H +HETATM 8 H2 UNL 1 3.116 0.274 0.815 1.00 0.00 H +HETATM 9 H3 UNL 1 2.501 -0.654 -0.567 1.00 0.00 H +HETATM 10 H4 UNL 1 -2.479 0.684 -0.629 1.00 0.00 H +HETATM 11 H5 UNL 1 -2.309 -1.109 -0.676 1.00 0.00 H +HETATM 12 H6 UNL 1 -3.149 -0.319 0.673 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 +CONECT 6 10 11 12 +END diff --git a/structures_3d/IEJIGPNLZYLLBP-UHFFFAOYSA-N.sdf b/structures_3d/IEJIGPNLZYLLBP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f07bc73a58d440d58d954845ecd6564421b88309 --- /dev/null +++ b/structures_3d/IEJIGPNLZYLLBP-UHFFFAOYSA-N.sdf @@ -0,0 +1,28 @@ + + RDKit 3D + + 12 11 0 0 0 0 0 0 0 0999 V2000 + 2.3176 0.2174 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0777 0.0812 0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0000 -0.0001 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0244 0.0341 -1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1096 -0.1258 0.7112 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3208 -0.2218 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3301 1.1390 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1164 0.2740 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5009 -0.6537 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4794 0.6837 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3086 -1.1090 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1486 -0.3191 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 6 10 1 0 + 6 11 1 0 + 6 12 1 0 +M END diff --git a/structures_3d/IEJIGPNLZYLLBP-UHFFFAOYSA-N.xyz b/structures_3d/IEJIGPNLZYLLBP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a2d9c2b01aa6eabfb7905e80f60de1104057346f --- /dev/null +++ b/structures_3d/IEJIGPNLZYLLBP-UHFFFAOYSA-N.xyz @@ -0,0 +1,14 @@ +12 + +C 2.317636 0.217353 0.070272 +O 1.077656 0.081224 0.760713 +C -0.000047 -0.000066 -0.058913 +O 0.024380 0.034105 -1.280011 +O -1.109550 -0.125841 0.711166 +C -2.320797 -0.221775 -0.034803 +H 2.330085 1.139049 -0.520083 +H 3.116423 0.274024 0.815007 +H 2.500864 -0.653690 -0.566838 +H -2.479395 0.683727 -0.629034 +H -2.308612 -1.109012 -0.675786 +H -3.148642 -0.319099 0.673084 diff --git a/structures_3d/IFTFRLXTQVDMFS-UHFFFAOYSA-N.pdb b/structures_3d/IFTFRLXTQVDMFS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4626044787fdd60b866af4c74425314352d822b0 --- /dev/null +++ b/structures_3d/IFTFRLXTQVDMFS-UHFFFAOYSA-N.pdb @@ -0,0 +1,56 @@ +HETATM 1 C1 UNL 1 -2.402 -1.928 -0.058 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.644 -0.714 0.482 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.324 0.578 0.062 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.290 1.126 0.929 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.970 2.307 0.610 1.00 0.00 C +HETATM 6 C6 UNL 1 -3.707 2.971 -0.586 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.765 2.454 -1.471 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.093 1.266 -1.145 1.00 0.00 C +HETATM 9 N1 UNL 1 -1.116 0.797 -2.108 1.00 0.00 N1+ +HETATM 10 O1 UNL 1 -0.102 1.496 -2.259 1.00 0.00 O +HETATM 11 O2 UNL 1 -1.359 -0.254 -2.714 1.00 0.00 O1- +HETATM 12 O3 UNL 1 -0.271 -0.706 0.064 1.00 0.00 O +HETATM 13 C9 UNL 1 0.558 -1.605 0.802 1.00 0.00 C +HETATM 14 C10 UNL 1 1.955 -1.726 0.164 1.00 0.00 C +HETATM 15 N2 UNL 1 2.864 -0.478 0.286 1.00 0.00 N1+ +HETATM 16 C11 UNL 1 4.220 -0.830 -0.331 1.00 0.00 C +HETATM 17 C12 UNL 1 2.287 0.696 -0.501 1.00 0.00 C +HETATM 18 C13 UNL 1 3.079 -0.064 1.730 1.00 0.00 C +HETATM 19 H1 UNL 1 -3.466 -1.882 0.198 1.00 0.00 H +HETATM 20 H2 UNL 1 -2.003 -2.859 0.355 1.00 0.00 H +HETATM 21 H3 UNL 1 -2.317 -2.012 -1.145 1.00 0.00 H +HETATM 22 H4 UNL 1 -1.654 -0.751 1.580 1.00 0.00 H +HETATM 23 H5 UNL 1 -3.532 0.634 1.871 1.00 0.00 H +HETATM 24 H6 UNL 1 -4.713 2.708 1.297 1.00 0.00 H +HETATM 25 H7 UNL 1 -4.241 3.888 -0.828 1.00 0.00 H +HETATM 26 H8 UNL 1 -2.564 2.975 -2.405 1.00 0.00 H +HETATM 27 H9 UNL 1 0.112 -2.604 0.790 1.00 0.00 H +HETATM 28 H10 UNL 1 0.618 -1.280 1.845 1.00 0.00 H +HETATM 29 H11 UNL 1 2.500 -2.547 0.643 1.00 0.00 H +HETATM 30 H12 UNL 1 1.863 -1.936 -0.908 1.00 0.00 H +HETATM 31 H13 UNL 1 4.871 0.047 -0.268 1.00 0.00 H +HETATM 32 H14 UNL 1 4.062 -1.115 -1.375 1.00 0.00 H +HETATM 33 H15 UNL 1 4.650 -1.663 0.234 1.00 0.00 H +HETATM 34 H16 UNL 1 3.034 1.495 -0.522 1.00 0.00 H +HETATM 35 H17 UNL 1 1.392 1.057 0.009 1.00 0.00 H +HETATM 36 H18 UNL 1 2.075 0.352 -1.515 1.00 0.00 H +HETATM 37 H19 UNL 1 3.438 -0.932 2.290 1.00 0.00 H +HETATM 38 H20 UNL 1 2.133 0.299 2.142 1.00 0.00 H +HETATM 39 H21 UNL 1 3.822 0.740 1.754 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 12 22 +CONECT 3 4 4 8 +CONECT 4 5 23 +CONECT 5 6 6 24 +CONECT 6 7 25 +CONECT 7 8 8 26 +CONECT 8 9 +CONECT 9 10 10 11 +CONECT 12 13 +CONECT 13 14 27 28 +CONECT 14 15 29 30 +CONECT 15 16 17 18 +CONECT 16 31 32 33 +CONECT 17 34 35 36 +CONECT 18 37 38 39 +END diff --git a/structures_3d/IFTFRLXTQVDMFS-UHFFFAOYSA-N.sdf b/structures_3d/IFTFRLXTQVDMFS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..04d07a64426e72fd39cdc8bd2533876c877e13d3 --- /dev/null +++ b/structures_3d/IFTFRLXTQVDMFS-UHFFFAOYSA-N.sdf @@ -0,0 +1,84 @@ + + RDKit 3D + + 39 39 0 0 0 0 0 0 0 0999 V2000 + -2.4024 -1.9279 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6438 -0.7140 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3245 0.5775 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2901 1.1263 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9700 2.3070 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7070 2.9714 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7653 2.4543 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0933 1.2658 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1156 0.7965 -2.1081 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1016 1.4956 -2.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3593 -0.2537 -2.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2706 -0.7062 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5581 -1.6049 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9554 -1.7260 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8643 -0.4779 0.2861 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2198 -0.8301 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2867 0.6959 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0788 -0.0636 1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4665 -1.8817 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0034 -2.8592 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3167 -2.0120 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6539 -0.7513 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5317 0.6341 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7132 2.7079 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2407 3.8883 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5638 2.9747 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1123 -2.6044 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6177 -1.2802 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5003 -2.5474 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8625 -1.9362 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8712 0.0469 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0622 -1.1149 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6498 -1.6626 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0344 1.4954 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3920 1.0575 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0752 0.3516 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4377 -0.9321 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1335 0.2993 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8216 0.7402 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 2 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 15 18 1 0 + 8 3 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 4 23 1 0 + 5 24 1 0 + 6 25 1 0 + 7 26 1 0 + 13 27 1 0 + 13 28 1 0 + 14 29 1 0 + 14 30 1 0 + 16 31 1 0 + 16 32 1 0 + 16 33 1 0 + 17 34 1 0 + 17 35 1 0 + 17 36 1 0 + 18 37 1 0 + 18 38 1 0 + 18 39 1 0 +M CHG 3 9 1 11 -1 15 1 +M END diff --git a/structures_3d/IFTFRLXTQVDMFS-UHFFFAOYSA-N.xyz b/structures_3d/IFTFRLXTQVDMFS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..aa05be74001f30cf4c4038fac4161d57cca93563 --- /dev/null +++ b/structures_3d/IFTFRLXTQVDMFS-UHFFFAOYSA-N.xyz @@ -0,0 +1,41 @@ +39 + +C -2.402405 -1.927911 -0.057938 +C -1.643813 -0.713966 0.481975 +C -2.324463 0.577547 0.061630 +C -3.290091 1.126290 0.929243 +C -3.970004 2.306955 0.609629 +C -3.707000 2.971415 -0.585836 +C -2.765304 2.454301 -1.470508 +C -2.093314 1.265799 -1.144704 +N -1.115632 0.796532 -2.108097 +O -0.101558 1.495610 -2.259231 +O -1.359329 -0.253668 -2.714063 +O -0.270553 -0.706223 0.063779 +C 0.558107 -1.604905 0.802366 +C 1.955374 -1.725981 0.164199 +N 2.864278 -0.477877 0.286121 +C 4.219801 -0.830068 -0.330555 +C 2.286696 0.695895 -0.500593 +C 3.078808 -0.063593 1.730322 +H -3.466467 -1.881738 0.197829 +H -2.003390 -2.859226 0.355004 +H -2.316713 -2.011965 -1.144792 +H -1.653870 -0.751276 1.579604 +H -3.531739 0.634110 1.871228 +H -4.713173 2.707878 1.297361 +H -4.240657 3.888278 -0.828109 +H -2.563796 2.974742 -2.404911 +H 0.112334 -2.604413 0.790361 +H 0.617650 -1.280174 1.845091 +H 2.500264 -2.547400 0.643445 +H 1.862533 -1.936237 -0.907680 +H 4.871203 0.046909 -0.268054 +H 4.062171 -1.114855 -1.375080 +H 4.649827 -1.662574 0.234249 +H 3.034370 1.495353 -0.522359 +H 1.391980 1.057490 0.008695 +H 2.075159 0.351649 -1.515407 +H 3.437687 -0.932150 2.290118 +H 2.133477 0.299268 2.141650 +H 3.821554 0.740178 1.754017 diff --git a/structures_3d/IFTSUBSPNLKFLQ-KNTRFNDTSA-N.pdb b/structures_3d/IFTSUBSPNLKFLQ-KNTRFNDTSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7ce6e0918facd83aa1efff3f20bae19500685f15 --- /dev/null +++ b/structures_3d/IFTSUBSPNLKFLQ-KNTRFNDTSA-N.pdb @@ -0,0 +1,114 @@ +HETATM 1 N1 UNL 1 -5.047 2.114 0.117 1.00 0.00 N +HETATM 2 C1 UNL 1 -4.783 1.216 1.251 1.00 0.00 C +HETATM 3 C2 UNL 1 -6.014 0.382 1.649 1.00 0.00 C +HETATM 4 C3 UNL 1 -7.240 1.209 2.042 1.00 0.00 C +HETATM 5 S1 UNL 1 -8.377 1.562 0.648 1.00 0.00 S +HETATM 6 C4 UNL 1 -9.128 -0.071 0.445 1.00 0.00 C +HETATM 7 C5 UNL 1 -3.617 0.261 0.912 1.00 0.00 C +HETATM 8 O1 UNL 1 -2.641 0.095 1.640 1.00 0.00 O +HETATM 9 N2 UNL 1 -3.766 -0.399 -0.285 1.00 0.00 N +HETATM 10 C6 UNL 1 -2.785 -1.349 -0.818 1.00 0.00 C +HETATM 11 C7 UNL 1 -3.453 -2.418 -1.710 1.00 0.00 C +HETATM 12 C8 UNL 1 -4.700 -1.980 -2.486 1.00 0.00 C +HETATM 13 C9 UNL 1 -4.470 -0.811 -3.450 1.00 0.00 C +HETATM 14 C10 UNL 1 -5.770 -0.122 -3.875 1.00 0.00 C +HETATM 15 N3 UNL 1 -6.391 0.575 -2.740 1.00 0.00 N +HETATM 16 C11 UNL 1 -1.628 -0.609 -1.535 1.00 0.00 C +HETATM 17 O2 UNL 1 -1.328 -0.796 -2.711 1.00 0.00 O +HETATM 18 N4 UNL 1 -0.922 0.254 -0.722 1.00 0.00 N +HETATM 19 C12 UNL 1 0.114 1.139 -1.250 1.00 0.00 C +HETATM 20 C13 UNL 1 -0.510 2.376 -1.889 1.00 0.00 C +HETATM 21 C14 UNL 1 1.120 1.537 -0.150 1.00 0.00 C +HETATM 22 O3 UNL 1 1.776 2.577 -0.182 1.00 0.00 O +HETATM 23 N5 UNL 1 1.316 0.567 0.815 1.00 0.00 N +HETATM 24 C15 UNL 1 2.396 0.684 1.774 1.00 0.00 C +HETATM 25 C16 UNL 1 3.641 -0.050 1.266 1.00 0.00 C +HETATM 26 O4 UNL 1 3.577 -1.032 0.531 1.00 0.00 O +HETATM 27 N6 UNL 1 4.832 0.459 1.744 1.00 0.00 N +HETATM 28 C17 UNL 1 6.103 -0.240 1.509 1.00 0.00 C +HETATM 29 C18 UNL 1 7.249 0.772 1.380 1.00 0.00 C +HETATM 30 C19 UNL 1 8.572 0.143 1.017 1.00 0.00 C +HETATM 31 C20 UNL 1 8.824 -0.260 -0.304 1.00 0.00 C +HETATM 32 C21 UNL 1 10.027 -0.887 -0.634 1.00 0.00 C +HETATM 33 C22 UNL 1 10.981 -1.110 0.357 1.00 0.00 C +HETATM 34 C23 UNL 1 10.751 -0.710 1.667 1.00 0.00 C +HETATM 35 C24 UNL 1 9.548 -0.083 2.000 1.00 0.00 C +HETATM 36 O5 UNL 1 12.164 -1.733 0.081 1.00 0.00 O +HETATM 37 C25 UNL 1 6.344 -1.148 2.713 1.00 0.00 C +HETATM 38 O6 UNL 1 6.109 -0.855 3.879 1.00 0.00 O +HETATM 39 O7 UNL 1 6.887 -2.338 2.391 1.00 0.00 O +HETATM 40 H1 UNL 1 -4.179 2.442 -0.303 1.00 0.00 H +HETATM 41 H2 UNL 1 -5.605 1.675 -0.617 1.00 0.00 H +HETATM 42 H3 UNL 1 -4.459 1.830 2.099 1.00 0.00 H +HETATM 43 H4 UNL 1 -5.725 -0.220 2.523 1.00 0.00 H +HETATM 44 H5 UNL 1 -6.260 -0.354 0.871 1.00 0.00 H +HETATM 45 H6 UNL 1 -6.940 2.163 2.491 1.00 0.00 H +HETATM 46 H7 UNL 1 -7.818 0.675 2.806 1.00 0.00 H +HETATM 47 H8 UNL 1 -9.921 -0.010 -0.307 1.00 0.00 H +HETATM 48 H9 UNL 1 -9.567 -0.419 1.386 1.00 0.00 H +HETATM 49 H10 UNL 1 -8.389 -0.797 0.091 1.00 0.00 H +HETATM 50 H11 UNL 1 -4.397 0.045 -0.943 1.00 0.00 H +HETATM 51 H12 UNL 1 -2.315 -1.871 0.027 1.00 0.00 H +HETATM 52 H13 UNL 1 -2.726 -2.848 -2.408 1.00 0.00 H +HETATM 53 H14 UNL 1 -3.766 -3.246 -1.058 1.00 0.00 H +HETATM 54 H15 UNL 1 -5.488 -1.750 -1.762 1.00 0.00 H +HETATM 55 H16 UNL 1 -5.075 -2.836 -3.062 1.00 0.00 H +HETATM 56 H17 UNL 1 -3.945 -1.187 -4.339 1.00 0.00 H +HETATM 57 H18 UNL 1 -3.822 -0.042 -3.012 1.00 0.00 H +HETATM 58 H19 UNL 1 -5.543 0.617 -4.652 1.00 0.00 H +HETATM 59 H20 UNL 1 -6.471 -0.848 -4.304 1.00 0.00 H +HETATM 60 H21 UNL 1 -7.127 1.195 -3.108 1.00 0.00 H +HETATM 61 H22 UNL 1 -6.891 -0.103 -2.169 1.00 0.00 H +HETATM 62 H23 UNL 1 -1.234 0.386 0.240 1.00 0.00 H +HETATM 63 H24 UNL 1 0.679 0.588 -2.011 1.00 0.00 H +HETATM 64 H25 UNL 1 0.255 3.007 -2.353 1.00 0.00 H +HETATM 65 H26 UNL 1 -1.240 2.102 -2.658 1.00 0.00 H +HETATM 66 H27 UNL 1 -1.028 2.981 -1.138 1.00 0.00 H +HETATM 67 H28 UNL 1 1.034 -0.375 0.560 1.00 0.00 H +HETATM 68 H29 UNL 1 2.626 1.737 1.966 1.00 0.00 H +HETATM 69 H30 UNL 1 2.072 0.207 2.705 1.00 0.00 H +HETATM 70 H31 UNL 1 4.787 1.042 2.575 1.00 0.00 H +HETATM 71 H32 UNL 1 6.009 -0.856 0.608 1.00 0.00 H +HETATM 72 H33 UNL 1 6.998 1.517 0.613 1.00 0.00 H +HETATM 73 H34 UNL 1 7.358 1.350 2.307 1.00 0.00 H +HETATM 74 H35 UNL 1 8.077 -0.102 -1.079 1.00 0.00 H +HETATM 75 H36 UNL 1 10.199 -1.197 -1.658 1.00 0.00 H +HETATM 76 H37 UNL 1 11.503 -0.893 2.430 1.00 0.00 H +HETATM 77 H38 UNL 1 9.378 0.220 3.030 1.00 0.00 H +HETATM 78 H39 UNL 1 12.178 -1.948 -0.865 1.00 0.00 H +HETATM 79 H40 UNL 1 7.018 -2.798 3.244 1.00 0.00 H +CONECT 1 2 40 41 +CONECT 2 3 7 42 +CONECT 3 4 43 44 +CONECT 4 5 45 46 +CONECT 5 6 +CONECT 6 47 48 49 +CONECT 7 8 8 9 +CONECT 9 10 50 +CONECT 10 11 16 51 +CONECT 11 12 52 53 +CONECT 12 13 54 55 +CONECT 13 14 56 57 +CONECT 14 15 58 59 +CONECT 15 60 61 +CONECT 16 17 17 18 +CONECT 18 19 62 +CONECT 19 20 21 63 +CONECT 20 64 65 66 +CONECT 21 22 22 23 +CONECT 23 24 67 +CONECT 24 25 68 69 +CONECT 25 26 26 27 +CONECT 27 28 70 +CONECT 28 29 37 71 +CONECT 29 30 72 73 +CONECT 30 31 35 35 +CONECT 31 32 32 74 +CONECT 32 33 75 +CONECT 33 34 34 36 +CONECT 34 35 76 +CONECT 35 77 +CONECT 36 78 +CONECT 37 38 38 39 +CONECT 39 79 +END diff --git a/structures_3d/IFTSUBSPNLKFLQ-KNTRFNDTSA-N.sdf b/structures_3d/IFTSUBSPNLKFLQ-KNTRFNDTSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..352df9b452ad9bf4ca2101eedd5075d84c225d11 --- /dev/null +++ b/structures_3d/IFTSUBSPNLKFLQ-KNTRFNDTSA-N.sdf @@ -0,0 +1,163 @@ + + RDKit 3D + + 79 79 0 0 0 0 0 0 0 0999 V2000 + -5.0465 2.1140 0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7835 1.2156 1.2509 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.0141 0.3819 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2402 1.2089 2.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3769 1.5624 0.6481 S 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1277 -0.0713 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6172 0.2608 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6406 0.0954 1.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7655 -0.3993 -0.2847 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7849 -1.3490 -0.8183 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.4530 -2.4185 -1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7003 -1.9797 -2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4704 -0.8107 -3.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7699 -0.1221 -3.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3913 0.5752 -2.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6279 -0.6087 -1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3277 -0.7961 -2.7105 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9220 0.2539 -0.7221 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1136 1.1389 -1.2501 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5097 2.3756 -1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1199 1.5372 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7757 2.5771 -0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3157 0.5667 0.8147 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3959 0.6842 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6411 -0.0500 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5768 -1.0318 0.5314 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8320 0.4585 1.7444 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1033 -0.2397 1.5091 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.2488 0.7723 1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5719 0.1434 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8237 -0.2604 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0271 -0.8869 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9806 -1.1104 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7506 -0.7102 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5481 -0.0825 1.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1642 -1.7331 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3436 -1.1476 2.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1093 -0.8554 3.8786 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8872 -2.3385 2.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1787 2.4422 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6051 1.6755 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4587 1.8301 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7245 -0.2195 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2596 -0.3537 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9397 2.1627 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8181 0.6750 2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9206 -0.0099 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5673 -0.4191 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3891 -0.7967 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3974 0.0453 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3150 -1.8708 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7257 -2.8479 -2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7659 -3.2462 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4884 -1.7496 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0746 -2.8356 -3.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9448 -1.1874 -4.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8220 -0.0420 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5430 0.6170 -4.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4709 -0.8482 -4.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1265 1.1951 -3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8914 -0.1027 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2344 0.3861 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6785 0.5883 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2554 3.0074 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2400 2.1018 -2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0283 2.9807 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0342 -0.3754 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6263 1.7370 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0722 0.2074 2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7865 1.0419 2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0092 -0.8562 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9976 1.5165 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3579 1.3497 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0768 -0.1022 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1990 -1.1971 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5030 -0.8933 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3780 0.2197 3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1776 -1.9483 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0181 -2.7978 3.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 10 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 25 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 33 36 1 0 + 28 37 1 0 + 37 38 2 0 + 37 39 1 0 + 35 30 2 0 + 1 40 1 0 + 1 41 1 0 + 2 42 1 1 + 3 43 1 0 + 3 44 1 0 + 4 45 1 0 + 4 46 1 0 + 6 47 1 0 + 6 48 1 0 + 6 49 1 0 + 9 50 1 0 + 10 51 1 1 + 11 52 1 0 + 11 53 1 0 + 12 54 1 0 + 12 55 1 0 + 13 56 1 0 + 13 57 1 0 + 14 58 1 0 + 14 59 1 0 + 15 60 1 0 + 15 61 1 0 + 18 62 1 0 + 19 63 1 6 + 20 64 1 0 + 20 65 1 0 + 20 66 1 0 + 23 67 1 0 + 24 68 1 0 + 24 69 1 0 + 27 70 1 0 + 28 71 1 6 + 29 72 1 0 + 29 73 1 0 + 31 74 1 0 + 32 75 1 0 + 34 76 1 0 + 35 77 1 0 + 36 78 1 0 + 39 79 1 0 +M END diff --git a/structures_3d/IFTSUBSPNLKFLQ-KNTRFNDTSA-N.xyz b/structures_3d/IFTSUBSPNLKFLQ-KNTRFNDTSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0c5bc1bce2e235531ac8afc4a4704b3aae5d1466 --- /dev/null +++ b/structures_3d/IFTSUBSPNLKFLQ-KNTRFNDTSA-N.xyz @@ -0,0 +1,81 @@ +79 + +N -5.046544 2.113983 0.116635 +C -4.783451 1.215618 1.250928 +C -6.014114 0.381869 1.649184 +C -7.240210 1.208921 2.042307 +S -8.376927 1.562364 0.648052 +C -9.127654 -0.071338 0.444703 +C -3.617227 0.260807 0.912068 +O -2.640635 0.095430 1.640303 +N -3.765522 -0.399276 -0.284736 +C -2.784858 -1.349038 -0.818299 +C -3.453011 -2.418492 -1.709919 +C -4.700256 -1.979669 -2.486086 +C -4.470433 -0.810746 -3.450186 +C -5.769911 -0.122061 -3.875065 +N -6.391339 0.575187 -2.740006 +C -1.627939 -0.608663 -1.534620 +O -1.327703 -0.796101 -2.710525 +N -0.921969 0.253948 -0.722094 +C 0.113626 1.138939 -1.250071 +C -0.509675 2.375613 -1.888648 +C 1.119942 1.537233 -0.149913 +O 1.775716 2.577076 -0.181986 +N 1.315688 0.566668 0.814665 +C 2.395888 0.684216 1.774217 +C 3.641140 -0.049959 1.265564 +O 3.576777 -1.031759 0.531383 +N 4.831951 0.458501 1.744367 +C 6.103251 -0.239710 1.509097 +C 7.248796 0.772304 1.380485 +C 8.571877 0.143431 1.016941 +C 8.823745 -0.260449 -0.303707 +C 10.027131 -0.886893 -0.634121 +C 10.980551 -1.110422 0.356515 +C 10.750555 -0.710205 1.667178 +C 9.548125 -0.082501 1.999630 +O 12.164172 -1.733060 0.081237 +C 6.343570 -1.147632 2.712552 +O 6.109342 -0.855395 3.878605 +O 6.887186 -2.338463 2.391391 +H -4.178664 2.442179 -0.303451 +H -5.605091 1.675496 -0.617002 +H -4.458714 1.830079 2.099466 +H -5.724504 -0.219540 2.522558 +H -6.259633 -0.353699 0.871167 +H -6.939709 2.162654 2.491474 +H -7.818071 0.675026 2.805507 +H -9.920577 -0.009861 -0.307211 +H -9.567268 -0.419074 1.385605 +H -8.389074 -0.796671 0.090974 +H -4.397373 0.045272 -0.942563 +H -2.314967 -1.870769 0.027385 +H -2.725736 -2.847888 -2.407804 +H -3.765904 -3.246178 -1.058156 +H -5.488446 -1.749645 -1.761980 +H -5.074642 -2.835562 -3.062137 +H -3.944780 -1.187448 -4.338627 +H -3.822011 -0.042029 -3.012118 +H -5.542999 0.616985 -4.651890 +H -6.470946 -0.848190 -4.303669 +H -7.126540 1.195073 -3.108429 +H -6.891405 -0.102657 -2.168931 +H -1.234441 0.386060 0.239555 +H 0.678548 0.588254 -2.011045 +H 0.255391 3.007379 -2.352844 +H -1.239987 2.101819 -2.657747 +H -1.028334 2.980679 -1.138262 +H 1.034224 -0.375369 0.559596 +H 2.626271 1.736976 1.965924 +H 2.072230 0.207402 2.704658 +H 4.786532 1.041904 2.574557 +H 6.009194 -0.856190 0.607816 +H 6.997590 1.516502 0.613022 +H 7.357852 1.349724 2.306556 +H 8.076795 -0.102238 -1.079002 +H 10.198969 -1.197073 -1.658355 +H 11.502998 -0.893267 2.430030 +H 9.377962 0.219690 3.030455 +H 12.177557 -1.948283 -0.865219 +H 7.018050 -2.797798 3.243759 diff --git a/structures_3d/IFUKSXPDXVXBTN-UHFFFAOYSA-M.pdb b/structures_3d/IFUKSXPDXVXBTN-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b6ac8ad10b10fce6267b54401a233a62458cc0f --- /dev/null +++ b/structures_3d/IFUKSXPDXVXBTN-UHFFFAOYSA-M.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 -1.168 -1.815 -0.301 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.960 -0.748 -1.355 1.00 0.00 C +HETATM 3 C3 UNL 1 0.102 0.202 -0.785 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.219 1.682 -1.022 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.102 2.072 0.152 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.435 1.386 1.329 1.00 0.00 C +HETATM 7 N1 UNL 1 -0.012 0.024 0.771 1.00 0.00 N1+ +HETATM 8 C7 UNL 1 -1.092 -1.046 1.000 1.00 0.00 C +HETATM 9 C8 UNL 1 1.371 -0.422 1.253 1.00 0.00 C +HETATM 10 C9 UNL 1 2.019 -1.053 0.038 1.00 0.00 C +HETATM 11 C10 UNL 1 1.549 -0.183 -1.115 1.00 0.00 C +HETATM 12 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 13 H1 UNL 1 -0.392 -2.584 -0.356 1.00 0.00 H +HETATM 14 H2 UNL 1 -2.132 -2.321 -0.416 1.00 0.00 H +HETATM 15 H3 UNL 1 -1.908 -0.222 -1.524 1.00 0.00 H +HETATM 16 H4 UNL 1 -0.664 -1.181 -2.316 1.00 0.00 H +HETATM 17 H5 UNL 1 -0.713 1.857 -1.984 1.00 0.00 H +HETATM 18 H6 UNL 1 0.688 2.298 -1.006 1.00 0.00 H +HETATM 19 H7 UNL 1 -1.155 3.156 0.286 1.00 0.00 H +HETATM 20 H8 UNL 1 -2.124 1.700 0.012 1.00 0.00 H +HETATM 21 H9 UNL 1 -1.087 1.242 2.196 1.00 0.00 H +HETATM 22 H10 UNL 1 0.462 1.935 1.632 1.00 0.00 H +HETATM 23 H11 UNL 1 -2.040 -0.534 1.195 1.00 0.00 H +HETATM 24 H12 UNL 1 -0.827 -1.661 1.865 1.00 0.00 H +HETATM 25 H13 UNL 1 1.268 -1.099 2.106 1.00 0.00 H +HETATM 26 H14 UNL 1 1.934 0.466 1.560 1.00 0.00 H +HETATM 27 H15 UNL 1 1.694 -2.089 -0.091 1.00 0.00 H +HETATM 28 H16 UNL 1 3.110 -1.065 0.121 1.00 0.00 H +HETATM 29 H17 UNL 1 2.192 0.704 -1.171 1.00 0.00 H +HETATM 30 H18 UNL 1 1.640 -0.701 -2.075 1.00 0.00 H +CONECT 1 2 8 13 14 +CONECT 2 3 15 16 +CONECT 3 4 7 11 +CONECT 4 5 17 18 +CONECT 5 6 19 20 +CONECT 6 7 21 22 +CONECT 7 8 9 +CONECT 8 23 24 +CONECT 9 10 25 26 +CONECT 10 11 27 28 +CONECT 11 29 30 +END diff --git a/structures_3d/IFUKSXPDXVXBTN-UHFFFAOYSA-M.sdf b/structures_3d/IFUKSXPDXVXBTN-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8ae074eae12a0f474bc0fc12446e8c3a71bbf30d --- /dev/null +++ b/structures_3d/IFUKSXPDXVXBTN-UHFFFAOYSA-M.sdf @@ -0,0 +1,67 @@ + + RDKit 3D + + 30 31 0 0 0 0 0 0 0 0999 V2000 + -1.1683 -1.8153 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9603 -0.7484 -1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1022 0.2022 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2192 1.6818 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1025 2.0719 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4353 1.3855 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0115 0.0242 0.7707 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0916 -1.0461 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3713 -0.4216 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0187 -1.0528 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5494 -0.1834 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3922 -2.5836 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1321 -2.3209 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9083 -0.2224 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6640 -1.1805 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7128 1.8571 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6882 2.2976 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1546 3.1563 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1237 1.7001 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0866 1.2417 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4623 1.9346 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0403 -0.5339 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8268 -1.6610 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2682 -1.0987 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9338 0.4663 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6942 -2.0892 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1099 -1.0647 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1918 0.7038 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6404 -0.7008 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 8 1 1 0 + 7 3 1 0 + 11 3 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 8 23 1 0 + 8 24 1 0 + 9 25 1 0 + 9 26 1 0 + 10 27 1 0 + 10 28 1 0 + 11 29 1 0 + 11 30 1 0 +M CHG 2 7 1 12 -1 +M END diff --git a/structures_3d/IFUKSXPDXVXBTN-UHFFFAOYSA-M.xyz b/structures_3d/IFUKSXPDXVXBTN-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d126f031966da70c5987b00b197152a76f6e9147 --- /dev/null +++ b/structures_3d/IFUKSXPDXVXBTN-UHFFFAOYSA-M.xyz @@ -0,0 +1,32 @@ +30 + +C -1.168330 -1.815281 -0.300824 +C -0.960299 -0.748354 -1.355191 +C 0.102175 0.202237 -0.785149 +C -0.219164 1.681846 -1.022493 +C -1.102479 2.071922 0.151713 +C -0.435348 1.385501 1.329419 +N -0.011500 0.024241 0.770660 +C -1.091552 -1.046113 1.000222 +C 1.371340 -0.421625 1.253282 +C 2.018678 -1.052826 0.037617 +C 1.549362 -0.183383 -1.114518 +Cl 0.000000 0.000000 0.000000 +H -0.392220 -2.583627 -0.355555 +H -2.132096 -2.320863 -0.415841 +H -1.908321 -0.222408 -1.523841 +H -0.664044 -1.180506 -2.316440 +H -0.712829 1.857109 -1.983709 +H 0.688181 2.297642 -1.005831 +H -1.154619 3.156273 0.285962 +H -2.123709 1.700051 0.011784 +H -1.086626 1.241661 2.196369 +H 0.462333 1.934635 1.631796 +H -2.040346 -0.533863 1.195428 +H -0.826792 -1.660953 1.864758 +H 1.268210 -1.098703 2.105574 +H 1.933775 0.466335 1.560175 +H 1.694181 -2.089249 -0.090540 +H 3.109914 -1.064691 0.120689 +H 2.191752 0.703800 -1.170598 +H 1.640370 -0.700807 -2.074917 diff --git a/structures_3d/IGEIPFLJVCPEKU-UHFFFAOYSA-O.pdb b/structures_3d/IGEIPFLJVCPEKU-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..76676982079c7e65bb1c7e061de2cfe3cd48b8a9 --- /dev/null +++ b/structures_3d/IGEIPFLJVCPEKU-UHFFFAOYSA-O.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 2.774 -0.434 0.026 1.00 0.00 C +HETATM 2 C2 UNL 1 1.363 -0.367 0.590 1.00 0.00 C +HETATM 3 C3 UNL 1 0.389 0.255 -0.414 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.021 0.436 0.157 1.00 0.00 C +HETATM 5 N1 UNL 1 -1.840 1.154 -0.865 1.00 0.00 N1+ +HETATM 6 C5 UNL 1 -1.729 -0.871 0.484 1.00 0.00 C +HETATM 7 H1 UNL 1 2.804 -1.041 -0.885 1.00 0.00 H +HETATM 8 H2 UNL 1 3.453 -0.884 0.756 1.00 0.00 H +HETATM 9 H3 UNL 1 3.149 0.566 -0.215 1.00 0.00 H +HETATM 10 H4 UNL 1 1.043 -1.380 0.853 1.00 0.00 H +HETATM 11 H5 UNL 1 1.373 0.224 1.513 1.00 0.00 H +HETATM 12 H6 UNL 1 0.779 1.233 -0.725 1.00 0.00 H +HETATM 13 H7 UNL 1 0.352 -0.368 -1.317 1.00 0.00 H +HETATM 14 H8 UNL 1 -1.002 1.088 1.037 1.00 0.00 H +HETATM 15 H9 UNL 1 -1.920 0.615 -1.738 1.00 0.00 H +HETATM 16 H10 UNL 1 -2.794 1.333 -0.524 1.00 0.00 H +HETATM 17 H11 UNL 1 -1.428 2.067 -1.103 1.00 0.00 H +HETATM 18 H12 UNL 1 -1.229 -1.396 1.304 1.00 0.00 H +HETATM 19 H13 UNL 1 -2.763 -0.690 0.797 1.00 0.00 H +HETATM 20 H14 UNL 1 -1.753 -1.541 -0.383 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 10 11 +CONECT 3 4 12 13 +CONECT 4 5 6 14 +CONECT 5 15 16 17 +CONECT 6 18 19 20 +END diff --git a/structures_3d/IGEIPFLJVCPEKU-UHFFFAOYSA-O.sdf b/structures_3d/IGEIPFLJVCPEKU-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7ea23d293b06a25f16ea46418caf107ff7bae2fc --- /dev/null +++ b/structures_3d/IGEIPFLJVCPEKU-UHFFFAOYSA-O.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 19 0 0 0 0 0 0 0 0999 V2000 + 2.7741 -0.4336 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3629 -0.3665 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3893 0.2549 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0209 0.4362 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8397 1.1539 -0.8651 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7289 -0.8715 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8037 -1.0405 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4533 -0.8837 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1489 0.5664 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0430 -1.3803 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3732 0.2239 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7794 1.2330 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3518 -0.3680 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0017 1.0884 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9202 0.6149 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7938 1.3331 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4285 2.0665 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2295 -1.3964 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7629 -0.6896 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7533 -1.5410 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 3 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 6 20 1 0 +M CHG 1 5 1 +M END diff --git a/structures_3d/IGEIPFLJVCPEKU-UHFFFAOYSA-O.xyz b/structures_3d/IGEIPFLJVCPEKU-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0ff789c5ef7318d20e254b81da8e5612955ef6bd --- /dev/null +++ b/structures_3d/IGEIPFLJVCPEKU-UHFFFAOYSA-O.xyz @@ -0,0 +1,22 @@ +20 + +C 2.774052 -0.433637 0.025676 +C 1.362941 -0.366518 0.589961 +C 0.389288 0.254857 -0.413857 +C -1.020869 0.436246 0.157070 +N -1.839714 1.153872 -0.865147 +C -1.728913 -0.871499 0.483836 +H 2.803691 -1.040523 -0.884903 +H 3.453260 -0.883737 0.756458 +H 3.148853 0.566361 -0.214850 +H 1.043000 -1.380316 0.853283 +H 1.373151 0.223945 1.513351 +H 0.779377 1.233042 -0.724593 +H 0.351753 -0.368021 -1.317052 +H -1.001712 1.088409 1.036810 +H -1.920151 0.614858 -1.738008 +H -2.793822 1.333086 -0.524225 +H -1.428469 2.066540 -1.102912 +H -1.229465 -1.396354 1.303867 +H -2.762949 -0.689576 0.797230 +H -1.753300 -1.541036 -0.382902 diff --git a/structures_3d/IGGJWDZJSZMEKV-UHFFFAOYSA-N.pdb b/structures_3d/IGGJWDZJSZMEKV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3b97d18f19986af318adcb8466a7b7b9b6adf95a --- /dev/null +++ b/structures_3d/IGGJWDZJSZMEKV-UHFFFAOYSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 2.818 0.176 -0.733 1.00 0.00 C +HETATM 2 C2 UNL 1 1.451 -0.047 -0.134 1.00 0.00 C +HETATM 3 C3 UNL 1 1.337 -1.134 0.908 1.00 0.00 C +HETATM 4 C4 UNL 1 0.074 -1.586 0.854 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.596 -0.748 -0.186 1.00 0.00 C +HETATM 6 O1 UNL 1 0.514 -0.565 -1.113 1.00 0.00 O +HETATM 7 C6 UNL 1 -1.904 -1.105 -0.872 1.00 0.00 C +HETATM 8 N1 UNL 1 -2.701 0.155 -0.910 1.00 0.00 N +HETATM 9 C7 UNL 1 -1.726 1.247 -0.710 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.767 0.686 0.325 1.00 0.00 C +HETATM 11 C9 UNL 1 0.680 1.217 0.302 1.00 0.00 C +HETATM 12 H1 UNL 1 3.236 -0.761 -1.118 1.00 0.00 H +HETATM 13 H2 UNL 1 2.764 0.863 -1.585 1.00 0.00 H +HETATM 14 H3 UNL 1 3.514 0.588 0.004 1.00 0.00 H +HETATM 15 H4 UNL 1 2.115 -1.453 1.584 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.382 -2.335 1.479 1.00 0.00 H +HETATM 17 H6 UNL 1 -2.469 -1.862 -0.319 1.00 0.00 H +HETATM 18 H7 UNL 1 -1.742 -1.460 -1.895 1.00 0.00 H +HETATM 19 H8 UNL 1 -3.342 0.149 -0.116 1.00 0.00 H +HETATM 20 H9 UNL 1 -1.232 1.477 -1.661 1.00 0.00 H +HETATM 21 H10 UNL 1 -2.221 2.158 -0.359 1.00 0.00 H +HETATM 22 H11 UNL 1 -1.210 0.727 1.329 1.00 0.00 H +HETATM 23 H12 UNL 1 0.785 2.030 -0.425 1.00 0.00 H +HETATM 24 H13 UNL 1 1.004 1.581 1.283 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 6 11 +CONECT 3 4 4 15 +CONECT 4 5 16 +CONECT 5 6 7 10 +CONECT 7 8 17 18 +CONECT 8 9 19 +CONECT 9 10 20 21 +CONECT 10 11 22 +CONECT 11 23 24 +END diff --git a/structures_3d/IGGJWDZJSZMEKV-UHFFFAOYSA-N.sdf b/structures_3d/IGGJWDZJSZMEKV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..640b072fc9efd1c3133ee289fe50917430646603 --- /dev/null +++ b/structures_3d/IGGJWDZJSZMEKV-UHFFFAOYSA-N.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 2.8184 0.1757 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4508 -0.0466 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3375 -1.1339 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0742 -1.5856 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5962 -0.7477 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5141 -0.5652 -1.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9044 -1.1047 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7011 0.1555 -0.9102 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7262 1.2469 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7674 0.6865 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6803 1.2169 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2361 -0.7615 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7639 0.8628 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5144 0.5880 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1146 -1.4529 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3824 -2.3347 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4686 -1.8624 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7421 -1.4596 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3420 0.1489 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2320 1.4770 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2205 2.1580 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2101 0.7273 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7846 2.0305 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0041 1.5807 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 2 1 0 + 6 2 1 0 + 10 5 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 3 15 1 0 + 4 16 1 0 + 7 17 1 0 + 7 18 1 0 + 8 19 1 0 + 9 20 1 0 + 9 21 1 0 + 10 22 1 0 + 11 23 1 0 + 11 24 1 0 +M END diff --git a/structures_3d/IGGJWDZJSZMEKV-UHFFFAOYSA-N.xyz b/structures_3d/IGGJWDZJSZMEKV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d2e7ecc020724540bd95c7309ee97995751ea5aa --- /dev/null +++ b/structures_3d/IGGJWDZJSZMEKV-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C 2.818432 0.175662 -0.733198 +C 1.450768 -0.046569 -0.134457 +C 1.337470 -1.133867 0.908298 +C 0.074235 -1.585595 0.853785 +C -0.596230 -0.747732 -0.186367 +O 0.514069 -0.565228 -1.112801 +C -1.904421 -1.104675 -0.872048 +N -2.701051 0.155468 -0.910192 +C -1.726239 1.246921 -0.709943 +C -0.767386 0.686499 0.325210 +C 0.680254 1.216934 0.301755 +H 3.236123 -0.761494 -1.118148 +H 2.763942 0.862813 -1.584667 +H 3.514406 0.588027 0.003992 +H 2.114612 -1.452874 1.584242 +H -0.382426 -2.334741 1.478940 +H -2.468561 -1.862360 -0.318822 +H -1.742103 -1.459646 -1.894804 +H -3.342022 0.148918 -0.115744 +H -1.231961 1.476996 -1.661170 +H -2.220505 2.158032 -0.359313 +H -1.210064 0.727347 1.328772 +H 0.784585 2.030487 -0.424706 +H 1.004071 1.580678 1.282521 diff --git a/structures_3d/IGMNYECMUMZDDF-UHFFFAOYSA-N.pdb b/structures_3d/IGMNYECMUMZDDF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..64cb2162158138d1779e2d6a59bd57ed950431a8 --- /dev/null +++ b/structures_3d/IGMNYECMUMZDDF-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 2.639 0.353 0.081 1.00 0.00 C +HETATM 2 C2 UNL 1 2.029 -0.342 -0.961 1.00 0.00 C +HETATM 3 C3 UNL 1 0.666 -0.626 -0.899 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.112 -0.250 0.205 1.00 0.00 C +HETATM 5 C5 UNL 1 0.520 0.449 1.250 1.00 0.00 C +HETATM 6 C6 UNL 1 1.881 0.746 1.175 1.00 0.00 C +HETATM 7 O1 UNL 1 2.515 1.423 2.174 1.00 0.00 O +HETATM 8 C7 UNL 1 -1.569 -0.631 0.346 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.466 -0.084 -0.735 1.00 0.00 C +HETATM 10 O2 UNL 1 -2.177 0.077 -1.912 1.00 0.00 O +HETATM 11 O3 UNL 1 -3.715 0.171 -0.298 1.00 0.00 O +HETATM 12 O4 UNL 1 0.132 -1.288 -1.967 1.00 0.00 O +HETATM 13 H1 UNL 1 3.699 0.584 0.038 1.00 0.00 H +HETATM 14 H2 UNL 1 2.611 -0.654 -1.823 1.00 0.00 H +HETATM 15 H3 UNL 1 -0.052 0.748 2.124 1.00 0.00 H +HETATM 16 H4 UNL 1 1.873 1.626 2.874 1.00 0.00 H +HETATM 17 H5 UNL 1 -1.661 -1.723 0.349 1.00 0.00 H +HETATM 18 H6 UNL 1 -1.948 -0.274 1.311 1.00 0.00 H +HETATM 19 H7 UNL 1 -4.196 0.489 -1.091 1.00 0.00 H +HETATM 20 H8 UNL 1 -0.672 -0.797 -2.242 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 12 +CONECT 4 5 8 +CONECT 5 6 6 15 +CONECT 6 7 +CONECT 7 16 +CONECT 8 9 17 18 +CONECT 9 10 10 11 +CONECT 11 19 +CONECT 12 20 +END diff --git a/structures_3d/IGMNYECMUMZDDF-UHFFFAOYSA-N.sdf b/structures_3d/IGMNYECMUMZDDF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a63ce8a283b8c9087235c9e7eedf8fbea107f9f7 --- /dev/null +++ b/structures_3d/IGMNYECMUMZDDF-UHFFFAOYSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.6389 0.3528 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0289 -0.3416 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6662 -0.6256 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1118 -0.2501 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5199 0.4491 1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8807 0.7464 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5154 1.4232 2.1745 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5690 -0.6312 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4657 -0.0839 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1771 0.0775 -1.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7148 0.1715 -0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1322 -1.2880 -1.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6989 0.5841 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6112 -0.6540 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0517 0.7480 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8732 1.6262 2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6607 -1.7233 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9475 -0.2737 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1956 0.4890 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6715 -0.7966 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 4 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 3 12 1 0 + 6 1 1 0 + 1 13 1 0 + 2 14 1 0 + 5 15 1 0 + 7 16 1 0 + 8 17 1 0 + 8 18 1 0 + 11 19 1 0 + 12 20 1 0 +M END diff --git a/structures_3d/IGMNYECMUMZDDF-UHFFFAOYSA-N.xyz b/structures_3d/IGMNYECMUMZDDF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6cb26eac612e57e71a579328121fc415feef188e --- /dev/null +++ b/structures_3d/IGMNYECMUMZDDF-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 2.638856 0.352843 0.080657 +C 2.028908 -0.341642 -0.960552 +C 0.666159 -0.625640 -0.899173 +C -0.111830 -0.250121 0.205261 +C 0.519936 0.449100 1.249924 +C 1.880681 0.746448 1.175174 +O 2.515429 1.423247 2.174483 +C -1.568958 -0.631170 0.345784 +C -2.465717 -0.083893 -0.734871 +O -2.177094 0.077471 -1.911899 +O -3.714820 0.171493 -0.297832 +O 0.132183 -1.287966 -1.967461 +H 3.698942 0.584137 0.037806 +H 2.611206 -0.653971 -1.822750 +H -0.051742 0.747987 2.124160 +H 1.873187 1.626244 2.873535 +H -1.660658 -1.723313 0.349429 +H -1.947501 -0.273659 1.311410 +H -4.195636 0.488962 -1.091467 +H -0.671532 -0.796557 -2.241618 diff --git a/structures_3d/IGSKHXTUVXSOMB-UHFFFAOYSA-O.pdb b/structures_3d/IGSKHXTUVXSOMB-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8f712c48778ae079c04d60f00aa53db97aefe375 --- /dev/null +++ b/structures_3d/IGSKHXTUVXSOMB-UHFFFAOYSA-O.pdb @@ -0,0 +1,21 @@ +HETATM 1 N1 UNL 1 1.532 0.283 0.676 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 0.991 -0.598 -0.379 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.476 -0.488 -0.628 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.483 -0.253 0.473 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.229 0.820 -0.553 1.00 0.00 C +HETATM 6 H1 UNL 1 2.544 0.150 0.789 1.00 0.00 H +HETATM 7 H2 UNL 1 1.368 1.270 0.450 1.00 0.00 H +HETATM 8 H3 UNL 1 1.087 0.088 1.580 1.00 0.00 H +HETATM 9 H4 UNL 1 1.245 -1.621 -0.083 1.00 0.00 H +HETATM 10 H5 UNL 1 1.545 -0.357 -1.292 1.00 0.00 H +HETATM 11 H6 UNL 1 -0.773 -1.174 -1.419 1.00 0.00 H +HETATM 12 H7 UNL 1 -2.431 -0.785 0.415 1.00 0.00 H +HETATM 13 H8 UNL 1 -1.170 -0.066 1.492 1.00 0.00 H +HETATM 14 H9 UNL 1 -0.743 1.730 -0.227 1.00 0.00 H +HETATM 15 H10 UNL 1 -2.007 0.999 -1.291 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 9 10 +CONECT 3 4 5 11 +CONECT 4 5 12 13 +CONECT 5 14 15 +END diff --git a/structures_3d/IGSKHXTUVXSOMB-UHFFFAOYSA-O.sdf b/structures_3d/IGSKHXTUVXSOMB-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3def727e2949908b6936a2ebe9d2eb4079465da7 --- /dev/null +++ b/structures_3d/IGSKHXTUVXSOMB-UHFFFAOYSA-O.sdf @@ -0,0 +1,36 @@ + + RDKit 3D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 1.5324 0.2830 0.6761 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9908 -0.5979 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4759 -0.4879 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4832 -0.2531 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2286 0.8196 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5443 0.1503 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3677 1.2700 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0872 0.0883 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2447 -1.6207 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5447 -0.3567 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7734 -1.1739 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4306 -0.7846 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1696 -0.0662 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7432 1.7303 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0072 0.9994 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 3 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 4 12 1 0 + 4 13 1 0 + 5 14 1 0 + 5 15 1 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/IGSKHXTUVXSOMB-UHFFFAOYSA-O.xyz b/structures_3d/IGSKHXTUVXSOMB-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ffa8c00ca65f796c52d425577ce2c9f049ec5cd6 --- /dev/null +++ b/structures_3d/IGSKHXTUVXSOMB-UHFFFAOYSA-O.xyz @@ -0,0 +1,17 @@ +15 + +N 1.532369 0.282967 0.676116 +C 0.990834 -0.597927 -0.379253 +C -0.475890 -0.487893 -0.628194 +C -1.483208 -0.253059 0.472661 +C -1.228603 0.819598 -0.553301 +H 2.544279 0.150347 0.788581 +H 1.367725 1.269990 0.449573 +H 1.087246 0.088340 1.579793 +H 1.244663 -1.620703 -0.083150 +H 1.544674 -0.356748 -1.292089 +H -0.773372 -1.173935 -1.419284 +H -2.430640 -0.784567 0.414828 +H -1.169645 -0.066153 1.491743 +H -0.743237 1.730325 -0.226528 +H -2.007196 0.999418 -1.291496 diff --git a/structures_3d/IIDJRNMFWXDHID-UHFFFAOYSA-N.pdb b/structures_3d/IIDJRNMFWXDHID-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4546aaa89e2d394f0a65c78bb1f80f0e681490be --- /dev/null +++ b/structures_3d/IIDJRNMFWXDHID-UHFFFAOYSA-N.pdb @@ -0,0 +1,44 @@ +HETATM 1 O1 UNL 1 0.091 2.159 1.213 1.00 0.00 O +HETATM 2 P1 UNL 1 -0.715 1.975 -0.168 1.00 0.00 P +HETATM 3 O2 UNL 1 -0.087 2.660 -1.333 1.00 0.00 O +HETATM 4 C1 UNL 1 -0.993 0.180 -0.302 1.00 0.00 C +HETATM 5 P2 UNL 1 -2.471 -0.268 -1.277 1.00 0.00 P +HETATM 6 O3 UNL 1 -2.720 0.362 -2.603 1.00 0.00 O +HETATM 7 O4 UNL 1 -2.489 -1.872 -1.382 1.00 0.00 O +HETATM 8 O5 UNL 1 -3.704 -0.074 -0.261 1.00 0.00 O +HETATM 9 C2 UNL 1 0.232 -0.548 -0.884 1.00 0.00 C +HETATM 10 C3 UNL 1 1.515 -0.391 -0.110 1.00 0.00 C +HETATM 11 C4 UNL 1 1.757 -1.140 1.045 1.00 0.00 C +HETATM 12 C5 UNL 1 2.952 -0.977 1.739 1.00 0.00 C +HETATM 13 C6 UNL 1 3.874 -0.068 1.249 1.00 0.00 C +HETATM 14 N1 UNL 1 3.678 0.671 0.138 1.00 0.00 N +HETATM 15 C7 UNL 1 2.508 0.498 -0.515 1.00 0.00 C +HETATM 16 O6 UNL 1 -1.250 -0.287 1.063 1.00 0.00 O +HETATM 17 O7 UNL 1 -2.119 2.607 0.283 1.00 0.00 O +HETATM 18 H1 UNL 1 0.122 1.339 1.751 1.00 0.00 H +HETATM 19 H2 UNL 1 -3.159 -2.210 -2.005 1.00 0.00 H +HETATM 20 H3 UNL 1 -4.570 -0.080 -0.712 1.00 0.00 H +HETATM 21 H4 UNL 1 0.388 -0.214 -1.918 1.00 0.00 H +HETATM 22 H5 UNL 1 0.027 -1.624 -0.950 1.00 0.00 H +HETATM 23 H6 UNL 1 1.019 -1.853 1.408 1.00 0.00 H +HETATM 24 H7 UNL 1 3.162 -1.548 2.636 1.00 0.00 H +HETATM 25 H8 UNL 1 4.823 0.094 1.752 1.00 0.00 H +HETATM 26 H9 UNL 1 2.390 1.121 -1.400 1.00 0.00 H +HETATM 27 H10 UNL 1 -2.209 -0.118 1.210 1.00 0.00 H +HETATM 28 H11 UNL 1 -2.053 3.582 0.335 1.00 0.00 H +CONECT 1 2 18 +CONECT 2 3 3 4 17 +CONECT 4 5 9 16 +CONECT 5 6 6 7 8 +CONECT 7 19 +CONECT 8 20 +CONECT 9 10 21 22 +CONECT 10 11 15 15 +CONECT 11 12 12 23 +CONECT 12 13 24 +CONECT 13 14 14 25 +CONECT 14 15 +CONECT 15 26 +CONECT 16 27 +CONECT 17 28 +END diff --git a/structures_3d/IIDJRNMFWXDHID-UHFFFAOYSA-N.sdf b/structures_3d/IIDJRNMFWXDHID-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3f0c7de5ab8a01f1197e35240bd48c77fffb8d99 --- /dev/null +++ b/structures_3d/IIDJRNMFWXDHID-UHFFFAOYSA-N.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 28 28 0 0 0 0 0 0 0 0999 V2000 + 0.0908 2.1592 1.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7153 1.9747 -0.1678 P 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0871 2.6602 -1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9928 0.1797 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4710 -0.2678 -1.2775 P 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7197 0.3625 -2.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4885 -1.8715 -1.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7037 -0.0740 -0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2324 -0.5476 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5151 -0.3909 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7573 -1.1397 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9522 -0.9769 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8740 -0.0684 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6784 0.6706 0.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5077 0.4979 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2500 -0.2870 1.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1189 2.6069 0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1221 1.3391 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1592 -2.2100 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5704 -0.0803 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3879 -0.2142 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0269 -1.6236 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0195 -1.8525 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1616 -1.5479 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8229 0.0945 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3899 1.1213 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2090 -0.1179 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0533 3.5816 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 5 8 1 0 + 4 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 4 16 1 0 + 2 17 1 0 + 15 10 2 0 + 1 18 1 0 + 7 19 1 0 + 8 20 1 0 + 9 21 1 0 + 9 22 1 0 + 11 23 1 0 + 12 24 1 0 + 13 25 1 0 + 15 26 1 0 + 16 27 1 0 + 17 28 1 0 +M END diff --git a/structures_3d/IIDJRNMFWXDHID-UHFFFAOYSA-N.xyz b/structures_3d/IIDJRNMFWXDHID-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8fbda8dd4580a4de8ce47f540c637a9d73284d3e --- /dev/null +++ b/structures_3d/IIDJRNMFWXDHID-UHFFFAOYSA-N.xyz @@ -0,0 +1,30 @@ +28 + +O 0.090821 2.159228 1.212717 +P -0.715282 1.974651 -0.167802 +O -0.087072 2.660199 -1.333012 +C -0.992798 0.179663 -0.302186 +P -2.470962 -0.267841 -1.277490 +O -2.719657 0.362456 -2.602772 +O -2.488539 -1.871537 -1.382146 +O -3.703681 -0.074037 -0.261059 +C 0.232371 -0.547615 -0.884440 +C 1.515131 -0.390913 -0.110491 +C 1.757271 -1.139696 1.045320 +C 2.952190 -0.976914 1.738790 +C 3.874006 -0.068442 1.249456 +N 3.678449 0.670610 0.137986 +C 2.507719 0.497864 -0.515432 +O -1.249952 -0.286966 1.063066 +O -2.118918 2.606872 0.283008 +H 0.122055 1.339086 1.750616 +H -3.159233 -2.209992 -2.005267 +H -4.570438 -0.080328 -0.712411 +H 0.387949 -0.214157 -1.918213 +H 0.026936 -1.623589 -0.949642 +H 1.019465 -1.852503 1.407860 +H 3.161616 -1.547930 2.636160 +H 4.822941 0.094471 1.752050 +H 2.389910 1.121268 -1.399665 +H -2.209040 -0.117881 1.209669 +H -2.053257 3.581560 0.335330 diff --git a/structures_3d/IIMIOEBMYPRQGU-UHFFFAOYSA-L.pdb b/structures_3d/IIMIOEBMYPRQGU-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eb8afbeb112d056a4d92d19fe7690d3fd1a537ef --- /dev/null +++ b/structures_3d/IIMIOEBMYPRQGU-UHFFFAOYSA-L.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 2.179 -0.432 -0.086 1.00 0.00 C +HETATM 2 C2 UNL 1 0.695 -0.217 -0.074 1.00 0.00 C +HETATM 3 C3 UNL 1 0.158 0.909 0.544 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.224 1.082 0.540 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.027 0.132 -0.078 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.411 -0.958 -0.669 1.00 0.00 C +HETATM 7 N1 UNL 1 -0.074 -1.152 -0.680 1.00 0.00 N +HETATM 8 H1 UNL 1 2.559 -0.503 0.938 1.00 0.00 H +HETATM 9 H2 UNL 1 2.677 0.396 -0.599 1.00 0.00 H +HETATM 10 H3 UNL 1 2.434 -1.359 -0.609 1.00 0.00 H +HETATM 11 H4 UNL 1 0.801 1.641 1.022 1.00 0.00 H +HETATM 12 H5 UNL 1 -1.668 1.952 1.014 1.00 0.00 H +HETATM 13 H6 UNL 1 -3.105 0.237 -0.099 1.00 0.00 H +HETATM 14 H7 UNL 1 -1.993 -1.729 -1.165 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 3 7 +CONECT 3 4 11 +CONECT 4 5 5 12 +CONECT 5 6 13 +CONECT 6 7 7 14 +END diff --git a/structures_3d/IIMIOEBMYPRQGU-UHFFFAOYSA-L.sdf b/structures_3d/IIMIOEBMYPRQGU-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1be65cfa5fb9f48287cc3610920e12ba1fd5af80 --- /dev/null +++ b/structures_3d/IIMIOEBMYPRQGU-UHFFFAOYSA-L.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 2.1786 -0.4321 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6951 -0.2167 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1576 0.9093 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2237 1.0825 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0267 0.1319 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4107 -0.9580 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0736 -1.1523 -0.6799 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5590 -0.5027 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6767 0.3965 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4337 -1.3594 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8006 1.6412 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6685 1.9521 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1052 0.2368 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9930 -1.7292 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 2 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 3 11 1 0 + 4 12 1 0 + 5 13 1 0 + 6 14 1 0 +M END diff --git a/structures_3d/IIMIOEBMYPRQGU-UHFFFAOYSA-L.xyz b/structures_3d/IIMIOEBMYPRQGU-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..87c21bb26ea10f8721cbcceb91291a4ee6c58bae --- /dev/null +++ b/structures_3d/IIMIOEBMYPRQGU-UHFFFAOYSA-L.xyz @@ -0,0 +1,16 @@ +14 + +C 2.178638 -0.432091 -0.085905 +C 0.695130 -0.216728 -0.073554 +C 0.157560 0.909324 0.544153 +C -1.223687 1.082498 0.539651 +C -2.026674 0.131913 -0.078101 +C -1.410688 -0.958045 -0.668676 +N -0.073586 -1.152257 -0.679863 +H 2.558976 -0.502687 0.937866 +H 2.676717 0.396497 -0.598840 +H 2.433682 -1.359389 -0.608965 +H 0.800621 1.641242 1.021703 +H -1.668496 1.952129 1.014427 +H -3.105207 0.236781 -0.099378 +H -1.992986 -1.729186 -1.164515 diff --git a/structures_3d/IIPYXGDZVMZOAP-UHFFFAOYSA-N.pdb b/structures_3d/IIPYXGDZVMZOAP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..edd14c7f348dcab8a6cbbccae12f02646f8d117c --- /dev/null +++ b/structures_3d/IIPYXGDZVMZOAP-UHFFFAOYSA-N.pdb @@ -0,0 +1,7 @@ +HETATM 1 N1 UNL 1 -2.123 -0.581 1.268 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -1.706 0.582 1.137 1.00 0.00 O +HETATM 3 O2 UNL 1 -2.871 -0.869 2.218 1.00 0.00 O1- +HETATM 4 O3 UNL 1 -1.792 -1.455 0.450 1.00 0.00 O1- +HETATM 5 LI1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 LI1+ +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/IIPYXGDZVMZOAP-UHFFFAOYSA-N.sdf b/structures_3d/IIPYXGDZVMZOAP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..19fcca410188750a3d945e773047386cbeccbcf2 --- /dev/null +++ b/structures_3d/IIPYXGDZVMZOAP-UHFFFAOYSA-N.sdf @@ -0,0 +1,14 @@ + + RDKit 3D + + 5 3 0 0 0 0 0 0 0 0999 V2000 + -2.1230 -0.5809 1.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7064 0.5820 1.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8706 -0.8695 2.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7921 -1.4551 0.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Li 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 4 1 1 3 -1 4 -1 5 1 +M END diff --git a/structures_3d/IIPYXGDZVMZOAP-UHFFFAOYSA-N.xyz b/structures_3d/IIPYXGDZVMZOAP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ee3c5e359185f41fee1bd6d8e8b95d82c27216d2 --- /dev/null +++ b/structures_3d/IIPYXGDZVMZOAP-UHFFFAOYSA-N.xyz @@ -0,0 +1,7 @@ +5 + +N -2.123026 -0.580861 1.268474 +O -1.706428 0.582013 1.137370 +O -2.870573 -0.869496 2.217621 +O -1.792077 -1.455100 0.450429 +Li -4.990559 0.713629 -2.431906 diff --git a/structures_3d/IISBACLAFKSPIT-UHFFFAOYSA-N.pdb b/structures_3d/IISBACLAFKSPIT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ad3eeb7020e2d7ab24090a31e28cb1f224fa2d4b --- /dev/null +++ b/structures_3d/IISBACLAFKSPIT-UHFFFAOYSA-N.pdb @@ -0,0 +1,51 @@ +HETATM 1 C1 UNL 1 -0.445 -2.222 -0.962 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.034 -1.166 0.099 1.00 0.00 C +HETATM 3 C3 UNL 1 0.307 -1.963 1.385 1.00 0.00 C +HETATM 4 C4 UNL 1 1.245 -0.377 -0.273 1.00 0.00 C +HETATM 5 C5 UNL 1 1.648 0.715 0.526 1.00 0.00 C +HETATM 6 C6 UNL 1 2.798 1.452 0.230 1.00 0.00 C +HETATM 7 C7 UNL 1 3.566 1.101 -0.871 1.00 0.00 C +HETATM 8 C8 UNL 1 3.202 0.030 -1.674 1.00 0.00 C +HETATM 9 C9 UNL 1 2.050 -0.706 -1.378 1.00 0.00 C +HETATM 10 O1 UNL 1 4.696 1.789 -1.200 1.00 0.00 O +HETATM 11 C10 UNL 1 -1.247 -0.217 0.259 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.580 0.669 -0.789 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.670 1.536 -0.688 1.00 0.00 C +HETATM 14 C13 UNL 1 -3.447 1.529 0.460 1.00 0.00 C +HETATM 15 C14 UNL 1 -3.152 0.668 1.509 1.00 0.00 C +HETATM 16 C15 UNL 1 -2.059 -0.200 1.407 1.00 0.00 C +HETATM 17 O2 UNL 1 -4.503 2.389 0.520 1.00 0.00 O +HETATM 18 H1 UNL 1 -1.375 -2.728 -0.675 1.00 0.00 H +HETATM 19 H2 UNL 1 0.320 -2.999 -1.077 1.00 0.00 H +HETATM 20 H3 UNL 1 -0.613 -1.775 -1.949 1.00 0.00 H +HETATM 21 H4 UNL 1 0.520 -1.305 2.237 1.00 0.00 H +HETATM 22 H5 UNL 1 1.193 -2.593 1.237 1.00 0.00 H +HETATM 23 H6 UNL 1 -0.514 -2.628 1.679 1.00 0.00 H +HETATM 24 H7 UNL 1 1.053 1.007 1.390 1.00 0.00 H +HETATM 25 H8 UNL 1 3.070 2.288 0.866 1.00 0.00 H +HETATM 26 H9 UNL 1 3.813 -0.236 -2.532 1.00 0.00 H +HETATM 27 H10 UNL 1 1.805 -1.537 -2.033 1.00 0.00 H +HETATM 28 H11 UNL 1 4.811 2.513 -0.563 1.00 0.00 H +HETATM 29 H12 UNL 1 -0.981 0.695 -1.697 1.00 0.00 H +HETATM 30 H13 UNL 1 -2.906 2.213 -1.503 1.00 0.00 H +HETATM 31 H14 UNL 1 -3.756 0.653 2.411 1.00 0.00 H +HETATM 32 H15 UNL 1 -1.863 -0.861 2.247 1.00 0.00 H +HETATM 33 H16 UNL 1 -4.952 2.267 1.372 1.00 0.00 H +CONECT 1 2 18 19 20 +CONECT 2 3 4 11 +CONECT 3 21 22 23 +CONECT 4 5 9 9 +CONECT 5 6 6 24 +CONECT 6 7 25 +CONECT 7 8 8 10 +CONECT 8 9 26 +CONECT 9 27 +CONECT 10 28 +CONECT 11 12 16 16 +CONECT 12 13 13 29 +CONECT 13 14 30 +CONECT 14 15 15 17 +CONECT 15 16 31 +CONECT 16 32 +CONECT 17 33 +END diff --git a/structures_3d/IISBACLAFKSPIT-UHFFFAOYSA-N.sdf b/structures_3d/IISBACLAFKSPIT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9f99731916cfa068f8a1dae34538e248c841d945 --- /dev/null +++ b/structures_3d/IISBACLAFKSPIT-UHFFFAOYSA-N.sdf @@ -0,0 +1,72 @@ + + RDKit 3D + + 33 34 0 0 0 0 0 0 0 0999 V2000 + -0.4448 -2.2219 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0340 -1.1663 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3070 -1.9628 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2451 -0.3767 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6475 0.7151 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7979 1.4518 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5663 1.1009 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2022 0.0297 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0501 -0.7056 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6958 1.7893 -1.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2471 -0.2169 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5797 0.6686 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6696 1.5358 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4474 1.5290 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1521 0.6678 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0587 -0.2004 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5028 2.3895 0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3752 -2.7282 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3199 -2.9994 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6127 -1.7755 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5199 -1.3052 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1927 -2.5933 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5136 -2.6283 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0533 1.0073 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0696 2.2878 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8131 -0.2360 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8051 -1.5367 -2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8105 2.5131 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9808 0.6946 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9063 2.2129 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7562 0.6533 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8628 -0.8612 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9522 2.2675 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 2 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 9 4 2 0 + 16 11 2 0 + 1 18 1 0 + 1 19 1 0 + 1 20 1 0 + 3 21 1 0 + 3 22 1 0 + 3 23 1 0 + 5 24 1 0 + 6 25 1 0 + 8 26 1 0 + 9 27 1 0 + 10 28 1 0 + 12 29 1 0 + 13 30 1 0 + 15 31 1 0 + 16 32 1 0 + 17 33 1 0 +M END diff --git a/structures_3d/IISBACLAFKSPIT-UHFFFAOYSA-N.xyz b/structures_3d/IISBACLAFKSPIT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f8c2b799b8a240051111807d72081d269435768f --- /dev/null +++ b/structures_3d/IISBACLAFKSPIT-UHFFFAOYSA-N.xyz @@ -0,0 +1,35 @@ +33 + +C -0.444793 -2.221898 -0.961543 +C -0.033974 -1.166292 0.098537 +C 0.306951 -1.962829 1.385395 +C 1.245064 -0.376661 -0.273432 +C 1.647548 0.715139 0.526056 +C 2.797867 1.451771 0.230069 +C 3.566334 1.100899 -0.870943 +C 3.202244 0.029737 -1.673842 +C 2.050069 -0.705585 -1.377888 +O 4.695811 1.789331 -1.199982 +C -1.247098 -0.216915 0.258571 +C -1.579731 0.668625 -0.788574 +C -2.669583 1.535849 -0.687522 +C -3.447372 1.529038 0.459861 +C -3.152135 0.667811 1.508848 +C -2.058715 -0.200411 1.407045 +O -4.502769 2.389477 0.520262 +H -1.375209 -2.728154 -0.674622 +H 0.319896 -2.999389 -1.076582 +H -0.612707 -1.775476 -1.948863 +H 0.519904 -1.305246 2.236613 +H 1.192730 -2.593330 1.236502 +H -0.513632 -2.628284 1.679152 +H 1.053251 1.007327 1.390429 +H 3.069614 2.287834 0.866045 +H 3.813107 -0.235952 -2.532082 +H 1.805142 -1.536725 -2.032792 +H 4.810547 2.513149 -0.562885 +H -0.980793 0.694636 -1.697489 +H -2.906310 2.212893 -1.503075 +H -3.756214 0.653328 2.410524 +H -1.862797 -0.861158 2.246820 +H -4.952248 2.267458 1.372109 diff --git a/structures_3d/IJDUBDHNOXAHCQ-UHFFFAOYSA-N.pdb b/structures_3d/IJDUBDHNOXAHCQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..71153ef829cb7a69dd3d7f36019a1990f42c08d8 --- /dev/null +++ b/structures_3d/IJDUBDHNOXAHCQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,22 @@ +HETATM 1 C1 UNL 1 -0.861 0.928 -0.275 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.149 -0.579 -0.149 1.00 0.00 C +HETATM 3 C3 UNL 1 0.209 -1.108 0.336 1.00 0.00 C +HETATM 4 C4 UNL 1 1.206 -0.267 -0.438 1.00 0.00 C +HETATM 5 C5 UNL 1 0.611 0.993 0.161 1.00 0.00 C +HETATM 6 N1 UNL 1 0.640 0.658 1.608 1.00 0.00 N +HETATM 7 N2 UNL 1 0.403 -0.582 1.712 1.00 0.00 N +HETATM 8 H1 UNL 1 -0.987 1.259 -1.311 1.00 0.00 H +HETATM 9 H2 UNL 1 -1.516 1.521 0.371 1.00 0.00 H +HETATM 10 H3 UNL 1 -1.956 -0.779 0.563 1.00 0.00 H +HETATM 11 H4 UNL 1 -1.419 -1.001 -1.123 1.00 0.00 H +HETATM 12 H5 UNL 1 0.338 -2.190 0.270 1.00 0.00 H +HETATM 13 H6 UNL 1 2.241 -0.439 -0.126 1.00 0.00 H +HETATM 14 H7 UNL 1 1.113 -0.340 -1.526 1.00 0.00 H +HETATM 15 H8 UNL 1 1.126 1.926 -0.072 1.00 0.00 H +CONECT 1 2 5 8 9 +CONECT 2 3 10 11 +CONECT 3 4 7 12 +CONECT 4 5 13 14 +CONECT 5 6 15 +CONECT 6 7 7 +END diff --git a/structures_3d/IJDUBDHNOXAHCQ-UHFFFAOYSA-N.sdf b/structures_3d/IJDUBDHNOXAHCQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b63070cc792abff719d4c21b3dad370482eae877 --- /dev/null +++ b/structures_3d/IJDUBDHNOXAHCQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,36 @@ + + RDKit 3D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + -0.8609 0.9281 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1492 -0.5789 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2091 -1.1084 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2060 -0.2672 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6111 0.9927 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6405 0.6584 1.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4032 -0.5818 1.7115 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9867 1.2589 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5158 1.5211 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9559 -0.7792 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4191 -1.0012 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3382 -2.1899 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2413 -0.4393 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1126 -0.3398 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1257 1.9264 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 5 1 1 0 + 7 3 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 +M END diff --git a/structures_3d/IJDUBDHNOXAHCQ-UHFFFAOYSA-N.xyz b/structures_3d/IJDUBDHNOXAHCQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dc6e7e14484a839776134f38ef70d21706e269b4 --- /dev/null +++ b/structures_3d/IJDUBDHNOXAHCQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +C -0.860866 0.928096 -0.274894 +C -1.149168 -0.578865 -0.149490 +C 0.209133 -1.108356 0.335592 +C 1.205965 -0.267186 -0.438232 +C 0.611101 0.992738 0.160746 +N 0.640483 0.658413 1.608328 +N 0.403210 -0.581817 1.711536 +H -0.986747 1.258910 -1.311205 +H -1.515820 1.521087 0.371326 +H -1.955894 -0.779169 0.562742 +H -1.419135 -1.001211 -1.123126 +H 0.338179 -2.189900 0.270496 +H 2.241291 -0.439290 -0.126196 +H 1.112594 -0.339808 -1.525579 +H 1.125675 1.926359 -0.072044 diff --git a/structures_3d/IJGRMHOSHXDMSA-UHFFFAOYSA-N.pdb b/structures_3d/IJGRMHOSHXDMSA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..57f8b971e7544651fb4da4cbb30c7ba60f4229c7 --- /dev/null +++ b/structures_3d/IJGRMHOSHXDMSA-UHFFFAOYSA-N.pdb @@ -0,0 +1,4 @@ +HETATM 1 N1 UNL 1 0.730 0.000 0.000 1.00 0.00 N +HETATM 2 N2 UNL 1 -0.730 0.000 0.000 1.00 0.00 N +CONECT 1 2 2 2 +END diff --git a/structures_3d/IJGRMHOSHXDMSA-UHFFFAOYSA-N.sdf b/structures_3d/IJGRMHOSHXDMSA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8f853906c7f926db03724776d070096d538681b2 --- /dev/null +++ b/structures_3d/IJGRMHOSHXDMSA-UHFFFAOYSA-N.sdf @@ -0,0 +1,8 @@ + + RDKit 3D + + 2 1 0 0 0 0 0 0 0 0999 V2000 + 0.7300 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7300 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 +M END diff --git a/structures_3d/IJGRMHOSHXDMSA-UHFFFAOYSA-N.xyz b/structures_3d/IJGRMHOSHXDMSA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7b4e9a697a605b3ab7af655ca31ce8a01a8b32c9 --- /dev/null +++ b/structures_3d/IJGRMHOSHXDMSA-UHFFFAOYSA-N.xyz @@ -0,0 +1,4 @@ +2 + +N 0.730000 0.000000 0.000000 +N -0.730000 0.000000 0.000000 diff --git a/structures_3d/IKIIZLYTISPENI-ZFORQUDYSA-N.pdb b/structures_3d/IKIIZLYTISPENI-ZFORQUDYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ce5d5729d875af06be6ff74d88b2cadc1fa67074 --- /dev/null +++ b/structures_3d/IKIIZLYTISPENI-ZFORQUDYSA-N.pdb @@ -0,0 +1,79 @@ +HETATM 1 C1 UNL 1 -7.817 1.565 -1.130 1.00 0.00 C +HETATM 2 C2 UNL 1 -7.726 0.179 -1.022 1.00 0.00 C +HETATM 3 C3 UNL 1 -6.584 -0.408 -0.469 1.00 0.00 C +HETATM 4 C4 UNL 1 -5.520 0.386 -0.012 1.00 0.00 C +HETATM 5 C5 UNL 1 -5.623 1.779 -0.138 1.00 0.00 C +HETATM 6 C6 UNL 1 -6.765 2.365 -0.690 1.00 0.00 C +HETATM 7 C7 UNL 1 -4.301 -0.214 0.564 1.00 0.00 C +HETATM 8 C8 UNL 1 -4.362 -1.227 1.442 1.00 0.00 C +HETATM 9 C9 UNL 1 -3.111 -1.772 1.985 1.00 0.00 C +HETATM 10 O1 UNL 1 -3.100 -2.699 2.787 1.00 0.00 O +HETATM 11 C10 UNL 1 -1.861 -1.160 1.528 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.619 -1.599 1.985 1.00 0.00 C +HETATM 13 C12 UNL 1 0.553 -0.988 1.527 1.00 0.00 C +HETATM 14 C13 UNL 1 0.494 0.055 0.600 1.00 0.00 C +HETATM 15 C14 UNL 1 -0.761 0.502 0.165 1.00 0.00 C +HETATM 16 C15 UNL 1 -1.932 -0.108 0.621 1.00 0.00 C +HETATM 17 O2 UNL 1 -3.121 0.379 0.139 1.00 0.00 O +HETATM 18 O3 UNL 1 1.548 0.758 0.088 1.00 0.00 O +HETATM 19 C16 UNL 1 2.769 0.041 -0.136 1.00 0.00 C +HETATM 20 C17 UNL 1 3.801 0.517 0.902 1.00 0.00 C +HETATM 21 C18 UNL 1 5.109 -0.261 0.735 1.00 0.00 C +HETATM 22 C19 UNL 1 5.330 -0.756 -0.704 1.00 0.00 C +HETATM 23 C20 UNL 1 4.594 0.102 -1.747 1.00 0.00 C +HETATM 24 O4 UNL 1 3.216 0.382 -1.457 1.00 0.00 O +HETATM 25 C21 UNL 1 5.348 1.403 -2.020 1.00 0.00 C +HETATM 26 O5 UNL 1 4.902 2.539 -1.956 1.00 0.00 O +HETATM 27 O6 UNL 1 6.623 1.210 -2.419 1.00 0.00 O +HETATM 28 O7 UNL 1 4.841 -2.109 -0.807 1.00 0.00 O +HETATM 29 O8 UNL 1 6.219 0.550 1.146 1.00 0.00 O +HETATM 30 O9 UNL 1 4.113 1.925 0.754 1.00 0.00 O +HETATM 31 O10 UNL 1 1.741 -1.436 2.043 1.00 0.00 O +HETATM 32 O11 UNL 1 -0.466 -2.618 2.895 1.00 0.00 O +HETATM 33 H1 UNL 1 -8.704 2.021 -1.561 1.00 0.00 H +HETATM 34 H2 UNL 1 -8.542 -0.447 -1.373 1.00 0.00 H +HETATM 35 H3 UNL 1 -6.533 -1.493 -0.414 1.00 0.00 H +HETATM 36 H4 UNL 1 -4.814 2.424 0.199 1.00 0.00 H +HETATM 37 H5 UNL 1 -6.831 3.447 -0.778 1.00 0.00 H +HETATM 38 H6 UNL 1 -5.284 -1.673 1.791 1.00 0.00 H +HETATM 39 H7 UNL 1 -0.820 1.326 -0.543 1.00 0.00 H +HETATM 40 H8 UNL 1 2.616 -1.043 -0.126 1.00 0.00 H +HETATM 41 H9 UNL 1 3.429 0.419 1.926 1.00 0.00 H +HETATM 42 H10 UNL 1 5.087 -1.128 1.406 1.00 0.00 H +HETATM 43 H11 UNL 1 6.401 -0.802 -0.931 1.00 0.00 H +HETATM 44 H12 UNL 1 4.573 -0.435 -2.704 1.00 0.00 H +HETATM 45 H13 UNL 1 6.963 2.119 -2.563 1.00 0.00 H +HETATM 46 H14 UNL 1 5.468 -2.676 -0.320 1.00 0.00 H +HETATM 47 H15 UNL 1 5.859 1.463 1.219 1.00 0.00 H +HETATM 48 H16 UNL 1 3.482 2.289 0.097 1.00 0.00 H +HETATM 49 H17 UNL 1 1.485 -2.143 2.674 1.00 0.00 H +HETATM 50 H18 UNL 1 -1.366 -2.950 3.125 1.00 0.00 H +CONECT 1 2 2 6 33 +CONECT 2 3 34 +CONECT 3 4 4 35 +CONECT 4 5 7 +CONECT 5 6 6 36 +CONECT 6 37 +CONECT 7 8 8 17 +CONECT 8 9 38 +CONECT 9 10 10 11 +CONECT 11 12 16 16 +CONECT 12 13 13 32 +CONECT 13 14 31 +CONECT 14 15 15 18 +CONECT 15 16 39 +CONECT 16 17 +CONECT 18 19 +CONECT 19 20 24 40 +CONECT 20 21 30 41 +CONECT 21 22 29 42 +CONECT 22 23 28 43 +CONECT 23 24 25 44 +CONECT 25 26 26 27 +CONECT 27 45 +CONECT 28 46 +CONECT 29 47 +CONECT 30 48 +CONECT 31 49 +CONECT 32 50 +END diff --git a/structures_3d/IKIIZLYTISPENI-ZFORQUDYSA-N.sdf b/structures_3d/IKIIZLYTISPENI-ZFORQUDYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..218ce03ac567e4d80da4b68cbe633904d18d5ef7 --- /dev/null +++ b/structures_3d/IKIIZLYTISPENI-ZFORQUDYSA-N.sdf @@ -0,0 +1,108 @@ + + RDKit 3D + + 50 53 0 0 0 0 0 0 0 0999 V2000 + -7.8166 1.5647 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7259 0.1790 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5840 -0.4076 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5200 0.3857 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6230 1.7794 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7651 2.3653 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3009 -0.2141 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3621 -1.2272 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1109 -1.7720 1.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0999 -2.6994 2.7874 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8609 -1.1598 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6187 -1.5985 1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5533 -0.9882 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4937 0.0550 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7608 0.5019 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9320 -0.1078 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1210 0.3790 0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5475 0.7580 0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7695 0.0412 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8005 0.5173 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1093 -0.2609 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3304 -0.7562 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5936 0.1017 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2163 0.3816 -1.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3481 1.4035 -2.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9016 2.5389 -1.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6229 1.2096 -2.4185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8408 -2.1087 -0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2194 0.5500 1.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1129 1.9251 0.7543 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7411 -1.4357 2.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4662 -2.6184 2.8945 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7041 2.0206 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5422 -0.4472 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5330 -1.4927 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8138 2.4245 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8313 3.4468 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2842 -1.6727 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8203 1.3264 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6164 -1.0427 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4286 0.4186 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0865 -1.1279 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4014 -0.8023 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5727 -0.4352 -2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9634 2.1185 -2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4676 -2.6760 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8589 1.4628 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4818 2.2895 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4850 -2.1428 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3663 -2.9504 3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 14 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 23 25 1 0 + 25 26 2 0 + 25 27 1 0 + 22 28 1 0 + 21 29 1 0 + 20 30 1 0 + 13 31 1 0 + 12 32 1 0 + 6 1 1 0 + 17 7 1 0 + 16 11 2 0 + 24 19 1 0 + 1 33 1 0 + 2 34 1 0 + 3 35 1 0 + 5 36 1 0 + 6 37 1 0 + 8 38 1 0 + 15 39 1 0 + 19 40 1 0 + 20 41 1 0 + 21 42 1 0 + 22 43 1 0 + 23 44 1 0 + 27 45 1 0 + 28 46 1 0 + 29 47 1 0 + 30 48 1 0 + 31 49 1 0 + 32 50 1 0 +M END diff --git a/structures_3d/IKIIZLYTISPENI-ZFORQUDYSA-N.xyz b/structures_3d/IKIIZLYTISPENI-ZFORQUDYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..abeec04577e642aa9d169b85d8053522c52a1e85 --- /dev/null +++ b/structures_3d/IKIIZLYTISPENI-ZFORQUDYSA-N.xyz @@ -0,0 +1,52 @@ +50 + +C -7.816552 1.564735 -1.129626 +C -7.725918 0.179047 -1.021509 +C -6.583978 -0.407635 -0.469077 +C -5.519992 0.385663 -0.012327 +C -5.622966 1.779373 -0.138246 +C -6.765076 2.365251 -0.690096 +C -4.300879 -0.214097 0.564422 +C -4.362098 -1.227211 1.441561 +C -3.110884 -1.772033 1.985321 +O -3.099895 -2.699402 2.787413 +C -1.860866 -1.159846 1.527604 +C -0.618700 -1.598539 1.984980 +C 0.553273 -0.988169 1.526913 +C 0.493658 0.054959 0.600113 +C -0.760776 0.501948 0.165252 +C -1.932024 -0.107768 0.621185 +O -3.121026 0.379041 0.138808 +O 1.547508 0.757986 0.088211 +C 2.769500 0.041219 -0.136137 +C 3.800518 0.517290 0.902279 +C 5.109265 -0.260899 0.734764 +C 5.330368 -0.756165 -0.703601 +C 4.593644 0.101677 -1.747013 +O 3.216305 0.381565 -1.456558 +C 5.348146 1.403478 -2.020173 +O 4.901550 2.538945 -1.956044 +O 6.622927 1.209557 -2.418513 +O 4.840753 -2.108746 -0.806667 +O 6.219377 0.550017 1.145638 +O 4.112943 1.925130 0.754317 +O 1.741073 -1.435708 2.043451 +O -0.466179 -2.618426 2.894504 +H -8.704106 2.020571 -1.561069 +H -8.542248 -0.447158 -1.372768 +H -6.533009 -1.492713 -0.414389 +H -4.813812 2.424487 0.198525 +H -6.831255 3.446790 -0.777845 +H -5.284250 -1.672679 1.791365 +H -0.820308 1.326370 -0.542544 +H 2.616390 -1.042658 -0.126273 +H 3.428584 0.418555 1.925819 +H 5.086502 -1.127919 1.405786 +H 6.401434 -0.802312 -0.931381 +H 4.572675 -0.435190 -2.703684 +H 6.963415 2.118501 -2.562933 +H 5.467591 -2.675983 -0.320318 +H 5.858866 1.462759 1.218719 +H 3.481808 2.289489 0.097351 +H 1.484994 -2.142778 2.674498 +H -1.366270 -2.950368 3.124993 diff --git a/structures_3d/ILKDRRCBGRMMGU-VHRLUWJWSA-N.pdb b/structures_3d/ILKDRRCBGRMMGU-VHRLUWJWSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0f44ac475385460ecc1491df11c15d59e8cb884d --- /dev/null +++ b/structures_3d/ILKDRRCBGRMMGU-VHRLUWJWSA-N.pdb @@ -0,0 +1,154 @@ +HETATM 1 O1 UNL 1 7.467 -2.315 -1.440 1.00 0.00 O +HETATM 2 C1 UNL 1 7.287 -1.728 -0.387 1.00 0.00 C +HETATM 3 N1 UNL 1 6.056 -1.269 0.100 1.00 0.00 N +HETATM 4 C2 UNL 1 6.208 -0.764 1.444 1.00 0.00 C +HETATM 5 C3 UNL 1 7.720 -0.885 1.746 1.00 0.00 C +HETATM 6 N2 UNL 1 8.263 -1.468 0.558 1.00 0.00 N +HETATM 7 C4 UNL 1 9.682 -1.558 0.305 1.00 0.00 C +HETATM 8 C5 UNL 1 10.236 -0.226 -0.143 1.00 0.00 C +HETATM 9 C6 UNL 1 10.801 -0.106 -1.422 1.00 0.00 C +HETATM 10 C7 UNL 1 11.284 1.120 -1.875 1.00 0.00 C +HETATM 11 C8 UNL 1 11.203 2.243 -1.059 1.00 0.00 C +HETATM 12 C9 UNL 1 10.639 2.142 0.212 1.00 0.00 C +HETATM 13 C10 UNL 1 10.154 0.913 0.688 1.00 0.00 C +HETATM 14 C11 UNL 1 9.536 0.837 2.068 1.00 0.00 C +HETATM 15 N3 UNL 1 8.144 0.448 2.034 1.00 0.00 N +HETATM 16 C12 UNL 1 7.113 1.351 1.833 1.00 0.00 C +HETATM 17 N4 UNL 1 5.926 0.642 1.596 1.00 0.00 N +HETATM 18 C13 UNL 1 4.876 1.322 0.888 1.00 0.00 C +HETATM 19 N5 UNL 1 3.540 0.828 1.110 1.00 0.00 N +HETATM 20 C14 UNL 1 2.486 1.696 0.810 1.00 0.00 C +HETATM 21 N6 UNL 1 1.309 0.961 0.652 1.00 0.00 N +HETATM 22 C15 UNL 1 0.278 1.533 -0.179 1.00 0.00 C +HETATM 23 N7 UNL 1 -1.067 1.121 0.117 1.00 0.00 N +HETATM 24 C16 UNL 1 -2.130 1.911 -0.315 1.00 0.00 C +HETATM 25 N8 UNL 1 -3.307 1.156 -0.307 1.00 0.00 N +HETATM 26 C17 UNL 1 -4.536 1.881 -0.103 1.00 0.00 C +HETATM 27 N9 UNL 1 -5.771 1.187 -0.353 1.00 0.00 N +HETATM 28 C18 UNL 1 -6.925 1.953 -0.569 1.00 0.00 C +HETATM 29 N10 UNL 1 -8.037 1.192 -0.250 1.00 0.00 N +HETATM 30 C19 UNL 1 -9.383 1.730 -0.203 1.00 0.00 C +HETATM 31 C20 UNL 1 -10.460 0.782 0.293 1.00 0.00 C +HETATM 32 C21 UNL 1 -11.494 1.311 1.086 1.00 0.00 C +HETATM 33 C22 UNL 1 -12.515 0.495 1.571 1.00 0.00 C +HETATM 34 C23 UNL 1 -12.529 -0.861 1.262 1.00 0.00 C +HETATM 35 C24 UNL 1 -11.521 -1.402 0.467 1.00 0.00 C +HETATM 36 C25 UNL 1 -10.485 -0.596 -0.031 1.00 0.00 C +HETATM 37 C26 UNL 1 -9.416 -1.228 -0.892 1.00 0.00 C +HETATM 38 O2 UNL 1 -6.955 3.124 -0.912 1.00 0.00 O +HETATM 39 C27 UNL 1 -6.120 -0.046 0.306 1.00 0.00 C +HETATM 40 C28 UNL 1 -7.655 -0.016 0.414 1.00 0.00 C +HETATM 41 N11 UNL 1 -8.105 -1.186 -0.277 1.00 0.00 N +HETATM 42 C29 UNL 1 -7.031 -1.806 -0.910 1.00 0.00 C +HETATM 43 O3 UNL 1 -7.129 -2.673 -1.765 1.00 0.00 O +HETATM 44 N12 UNL 1 -5.834 -1.241 -0.448 1.00 0.00 N +HETATM 45 C30 UNL 1 -4.664 -1.389 -1.275 1.00 0.00 C +HETATM 46 O4 UNL 1 -2.054 3.092 -0.607 1.00 0.00 O +HETATM 47 C31 UNL 1 -1.485 -0.232 0.320 1.00 0.00 C +HETATM 48 C32 UNL 1 -3.033 -0.145 0.237 1.00 0.00 C +HETATM 49 N13 UNL 1 -3.393 -1.245 -0.608 1.00 0.00 N +HETATM 50 C33 UNL 1 -2.259 -1.794 -1.208 1.00 0.00 C +HETATM 51 O5 UNL 1 -2.253 -2.714 -2.008 1.00 0.00 O +HETATM 52 N14 UNL 1 -1.116 -1.149 -0.723 1.00 0.00 N +HETATM 53 C34 UNL 1 0.129 -1.878 -0.777 1.00 0.00 C +HETATM 54 O6 UNL 1 2.583 2.902 0.663 1.00 0.00 O +HETATM 55 C35 UNL 1 3.139 -0.530 0.878 1.00 0.00 C +HETATM 56 C36 UNL 1 1.607 -0.445 0.679 1.00 0.00 C +HETATM 57 N15 UNL 1 1.348 -1.143 -0.543 1.00 0.00 N +HETATM 58 C37 UNL 1 2.542 -1.660 -1.048 1.00 0.00 C +HETATM 59 O7 UNL 1 2.623 -2.519 -1.910 1.00 0.00 O +HETATM 60 N16 UNL 1 3.628 -1.137 -0.329 1.00 0.00 N +HETATM 61 C38 UNL 1 4.856 -1.896 -0.390 1.00 0.00 C +HETATM 62 O8 UNL 1 7.231 2.566 1.845 1.00 0.00 O +HETATM 63 H1 UNL 1 5.614 -1.356 2.150 1.00 0.00 H +HETATM 64 H2 UNL 1 7.928 -1.533 2.601 1.00 0.00 H +HETATM 65 H3 UNL 1 9.855 -2.320 -0.463 1.00 0.00 H +HETATM 66 H4 UNL 1 10.188 -1.899 1.216 1.00 0.00 H +HETATM 67 H5 UNL 1 10.844 -0.966 -2.086 1.00 0.00 H +HETATM 68 H6 UNL 1 11.713 1.200 -2.870 1.00 0.00 H +HETATM 69 H7 UNL 1 11.560 3.204 -1.421 1.00 0.00 H +HETATM 70 H8 UNL 1 10.559 3.039 0.824 1.00 0.00 H +HETATM 71 H9 UNL 1 10.087 0.122 2.689 1.00 0.00 H +HETATM 72 H10 UNL 1 9.606 1.811 2.566 1.00 0.00 H +HETATM 73 H11 UNL 1 4.900 2.381 1.173 1.00 0.00 H +HETATM 74 H12 UNL 1 5.094 1.297 -0.187 1.00 0.00 H +HETATM 75 H13 UNL 1 0.493 1.302 -1.230 1.00 0.00 H +HETATM 76 H14 UNL 1 0.320 2.626 -0.099 1.00 0.00 H +HETATM 77 H15 UNL 1 -4.509 2.780 -0.729 1.00 0.00 H +HETATM 78 H16 UNL 1 -4.551 2.229 0.937 1.00 0.00 H +HETATM 79 H17 UNL 1 -9.339 2.613 0.446 1.00 0.00 H +HETATM 80 H18 UNL 1 -9.640 2.089 -1.209 1.00 0.00 H +HETATM 81 H19 UNL 1 -11.506 2.371 1.336 1.00 0.00 H +HETATM 82 H20 UNL 1 -13.301 0.921 2.185 1.00 0.00 H +HETATM 83 H21 UNL 1 -13.326 -1.495 1.640 1.00 0.00 H +HETATM 84 H22 UNL 1 -11.553 -2.463 0.235 1.00 0.00 H +HETATM 85 H23 UNL 1 -9.657 -2.274 -1.121 1.00 0.00 H +HETATM 86 H24 UNL 1 -9.369 -0.708 -1.859 1.00 0.00 H +HETATM 87 H25 UNL 1 -5.669 -0.103 1.302 1.00 0.00 H +HETATM 88 H26 UNL 1 -7.997 -0.014 1.455 1.00 0.00 H +HETATM 89 H27 UNL 1 -4.713 -0.661 -2.096 1.00 0.00 H +HETATM 90 H28 UNL 1 -4.693 -2.380 -1.746 1.00 0.00 H +HETATM 91 H29 UNL 1 -1.169 -0.613 1.298 1.00 0.00 H +HETATM 92 H30 UNL 1 -3.469 -0.246 1.236 1.00 0.00 H +HETATM 93 H31 UNL 1 0.194 -2.362 -1.757 1.00 0.00 H +HETATM 94 H32 UNL 1 0.081 -2.688 -0.038 1.00 0.00 H +HETATM 95 H33 UNL 1 3.380 -1.157 1.743 1.00 0.00 H +HETATM 96 H34 UNL 1 1.085 -0.913 1.519 1.00 0.00 H +HETATM 97 H35 UNL 1 4.711 -2.826 0.173 1.00 0.00 H +HETATM 98 H36 UNL 1 5.018 -2.195 -1.432 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 6 +CONECT 3 4 61 +CONECT 4 5 17 63 +CONECT 5 6 15 64 +CONECT 6 7 +CONECT 7 8 65 66 +CONECT 8 9 9 13 +CONECT 9 10 67 +CONECT 10 11 11 68 +CONECT 11 12 69 +CONECT 12 13 13 70 +CONECT 13 14 +CONECT 14 15 71 72 +CONECT 15 16 +CONECT 16 17 62 62 +CONECT 17 18 +CONECT 18 19 73 74 +CONECT 19 20 55 +CONECT 20 21 54 54 +CONECT 21 22 56 +CONECT 22 23 75 76 +CONECT 23 24 47 +CONECT 24 25 46 46 +CONECT 25 26 48 +CONECT 26 27 77 78 +CONECT 27 28 39 +CONECT 28 29 38 38 +CONECT 29 30 40 +CONECT 30 31 79 80 +CONECT 31 32 32 36 +CONECT 32 33 81 +CONECT 33 34 34 82 +CONECT 34 35 83 +CONECT 35 36 36 84 +CONECT 36 37 +CONECT 37 41 85 86 +CONECT 39 40 44 87 +CONECT 40 41 88 +CONECT 41 42 +CONECT 42 43 43 44 +CONECT 44 45 +CONECT 45 49 89 90 +CONECT 47 48 52 91 +CONECT 48 49 92 +CONECT 49 50 +CONECT 50 51 51 52 +CONECT 52 53 +CONECT 53 57 93 94 +CONECT 55 56 60 95 +CONECT 56 57 96 +CONECT 57 58 +CONECT 58 59 59 60 +CONECT 60 61 +CONECT 61 97 98 +END diff --git a/structures_3d/ILKDRRCBGRMMGU-VHRLUWJWSA-N.sdf b/structures_3d/ILKDRRCBGRMMGU-VHRLUWJWSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..55f61e41ae807d1dd3549b6787a59979c64f413d --- /dev/null +++ b/structures_3d/ILKDRRCBGRMMGU-VHRLUWJWSA-N.sdf @@ -0,0 +1,215 @@ + + RDKit 3D + + 98112 0 0 0 0 0 0 0 0999 V2000 + 7.4674 -2.3153 -1.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2872 -1.7280 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0563 -1.2689 0.1002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2076 -0.7636 1.4437 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.7196 -0.8854 1.7460 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.2634 -1.4678 0.5582 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6817 -1.5580 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2357 -0.2263 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8014 -0.1062 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2839 1.1204 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2025 2.2433 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 2.1420 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1540 0.9129 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5364 0.8373 2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1439 0.4476 2.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1132 1.3508 1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9264 0.6421 1.5959 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8756 1.3222 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5404 0.8281 1.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4855 1.6964 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3090 0.9611 0.6522 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2778 1.5332 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0671 1.1209 0.1175 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1297 1.9106 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3072 1.1560 -0.3066 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5365 1.8815 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7712 1.1869 -0.3534 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9248 1.9531 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0368 1.1920 -0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3829 1.7297 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4600 0.7816 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4936 1.3107 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5146 0.4948 1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5288 -0.8608 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5215 -1.4016 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4848 -0.5959 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4159 -1.2278 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9549 3.1236 -0.9122 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1198 -0.0460 0.3060 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.6549 -0.0157 0.4136 C 0 0 2 0 0 0 0 0 0 0 0 0 + -8.1052 -1.1859 -0.2766 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0315 -1.8063 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1287 -2.6726 -1.7651 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8339 -1.2408 -0.4477 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6638 -1.3888 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0536 3.0917 -0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4849 -0.2324 0.3196 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.0334 -0.1453 0.2375 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3930 -1.2453 -0.6081 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2593 -1.7941 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2528 -2.7135 -2.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1157 -1.1489 -0.7234 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1287 -1.8776 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5834 2.9022 0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1390 -0.5297 0.8785 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6071 -0.4454 0.6793 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3479 -1.1430 -0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5418 -1.6602 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6229 -2.5193 -1.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6275 -1.1366 -0.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8563 -1.8958 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2311 2.5655 1.8448 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6136 -1.3556 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9283 -1.5331 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8548 -2.3203 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1876 -1.8991 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8443 -0.9661 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7135 1.2002 -2.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5602 3.2036 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5588 3.0393 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0868 0.1218 2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6058 1.8108 2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8999 2.3807 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0935 1.2970 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4931 1.3025 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3195 2.6261 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5093 2.7802 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5511 2.2291 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3390 2.6125 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6402 2.0889 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5061 2.3706 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.3008 0.9213 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.3258 -1.4952 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5529 -2.4633 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6573 -2.2739 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3692 -0.7082 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6690 -0.1029 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9965 -0.0144 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7128 -0.6613 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6931 -2.3802 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1690 -0.6128 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4690 -0.2456 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1942 -2.3618 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0813 -2.6881 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3797 -1.1566 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0851 -0.9133 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7105 -2.8265 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0180 -2.1953 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 31 36 1 0 + 36 37 1 0 + 28 38 2 0 + 27 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 2 0 + 39 44 1 0 + 44 45 1 0 + 24 46 2 0 + 23 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 2 0 + 47 52 1 0 + 52 53 1 0 + 20 54 2 0 + 19 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 2 0 + 55 60 1 0 + 60 61 1 0 + 16 62 2 0 + 6 2 1 0 + 61 3 1 0 + 17 4 1 0 + 15 5 1 0 + 13 8 1 0 + 56 21 1 0 + 48 25 1 0 + 40 29 1 0 + 36 35 2 0 + 41 37 1 0 + 44 42 1 0 + 49 45 1 0 + 52 50 1 0 + 57 53 1 0 + 60 58 1 0 + 4 63 1 1 + 5 64 1 1 + 7 65 1 0 + 7 66 1 0 + 9 67 1 0 + 10 68 1 0 + 11 69 1 0 + 12 70 1 0 + 14 71 1 0 + 14 72 1 0 + 18 73 1 0 + 18 74 1 0 + 22 75 1 0 + 22 76 1 0 + 26 77 1 0 + 26 78 1 0 + 30 79 1 0 + 30 80 1 0 + 32 81 1 0 + 33 82 1 0 + 34 83 1 0 + 35 84 1 0 + 37 85 1 0 + 37 86 1 0 + 39 87 1 1 + 40 88 1 1 + 45 89 1 0 + 45 90 1 0 + 47 91 1 1 + 48 92 1 1 + 53 93 1 0 + 53 94 1 0 + 55 95 1 1 + 56 96 1 1 + 61 97 1 0 + 61 98 1 0 +M END diff --git a/structures_3d/ILKDRRCBGRMMGU-VHRLUWJWSA-N.xyz b/structures_3d/ILKDRRCBGRMMGU-VHRLUWJWSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f5c7eeca61e614c41e050c09cd15db1cb8525829 --- /dev/null +++ b/structures_3d/ILKDRRCBGRMMGU-VHRLUWJWSA-N.xyz @@ -0,0 +1,100 @@ +98 + +O 7.467381 -2.315341 -1.440351 +C 7.287196 -1.727989 -0.386550 +N 6.056300 -1.268927 0.100235 +C 6.207564 -0.763650 1.443717 +C 7.719599 -0.885401 1.746000 +N 8.263371 -1.467825 0.558168 +C 9.681704 -1.557979 0.305318 +C 10.235678 -0.226254 -0.142715 +C 10.801386 -0.106222 -1.422028 +C 11.283918 1.120370 -1.874635 +C 11.202543 2.243327 -1.058720 +C 10.639019 2.142031 0.212466 +C 10.154034 0.912860 0.688036 +C 9.536420 0.837331 2.068033 +N 8.143931 0.447616 2.034290 +C 7.113206 1.350805 1.832603 +N 5.926442 0.642122 1.595873 +C 4.875571 1.322154 0.887727 +N 3.540372 0.828143 1.109658 +C 2.485520 1.696366 0.809752 +N 1.308992 0.961070 0.652244 +C 0.277793 1.533208 -0.179406 +N -1.067086 1.120938 0.117450 +C -2.129722 1.910587 -0.315187 +N -3.307182 1.155953 -0.306584 +C -4.536486 1.881459 -0.102681 +N -5.771217 1.186941 -0.353386 +C -6.924800 1.953092 -0.568838 +N -8.036801 1.191968 -0.250034 +C -9.382887 1.729702 -0.203139 +C -10.459966 0.781551 0.292973 +C -11.493636 1.310746 1.085898 +C -12.514573 0.494757 1.571307 +C -12.528825 -0.860769 1.261870 +C -11.521484 -1.401560 0.466637 +C -10.484754 -0.595946 -0.031484 +C -9.415909 -1.227846 -0.891595 +O -6.954852 3.123551 -0.912152 +C -6.119809 -0.045973 0.305953 +C -7.654909 -0.015731 0.413608 +N -8.105220 -1.185913 -0.276606 +C -7.031451 -1.806345 -0.910317 +O -7.128713 -2.672646 -1.765079 +N -5.833938 -1.240817 -0.447688 +C -4.663793 -1.388773 -1.274506 +O -2.053572 3.091739 -0.607000 +C -1.484940 -0.232413 0.319558 +C -3.033440 -0.145299 0.237491 +N -3.393011 -1.245316 -0.608052 +C -2.259307 -1.794126 -1.208259 +O -2.252760 -2.713538 -2.007843 +N -1.115659 -1.148893 -0.723403 +C 0.128719 -1.877638 -0.776627 +O 2.583412 2.902154 0.663109 +C 3.138979 -0.529667 0.878488 +C 1.607146 -0.445427 0.679350 +N 1.347880 -1.143046 -0.543140 +C 2.541820 -1.660217 -1.047752 +O 2.622892 -2.519318 -1.910291 +N 3.627503 -1.136571 -0.329134 +C 4.856277 -1.895831 -0.390024 +O 7.231057 2.565508 1.844849 +H 5.613628 -1.355584 2.149790 +H 7.928270 -1.533144 2.601046 +H 9.854764 -2.320263 -0.463426 +H 10.187640 -1.899054 1.216205 +H 10.844275 -0.966108 -2.086334 +H 11.713482 1.200183 -2.869580 +H 11.560156 3.203640 -1.420640 +H 10.558837 3.039296 0.823803 +H 10.086751 0.121818 2.688883 +H 9.605787 1.810792 2.565882 +H 4.899850 2.380704 1.173494 +H 5.093508 1.297025 -0.187153 +H 0.493095 1.302470 -1.230324 +H 0.319504 2.626137 -0.098527 +H -4.509336 2.780187 -0.728711 +H -4.551116 2.229061 0.936882 +H -9.338975 2.612547 0.446191 +H -9.640234 2.088903 -1.208576 +H -11.506120 2.370551 1.336218 +H -13.300804 0.921288 2.185316 +H -13.325775 -1.495225 1.640211 +H -11.552898 -2.463301 0.234610 +H -9.657327 -2.273908 -1.120979 +H -9.369209 -0.708169 -1.859171 +H -5.668999 -0.102879 1.301670 +H -7.996530 -0.014439 1.455079 +H -4.712801 -0.661287 -2.095818 +H -4.693127 -2.380162 -1.745871 +H -1.169008 -0.612768 1.297859 +H -3.468995 -0.245600 1.235708 +H 0.194196 -2.361823 -1.756985 +H 0.081305 -2.688057 -0.038034 +H 3.379667 -1.156612 1.743042 +H 1.085124 -0.913286 1.518758 +H 4.710523 -2.826465 0.173098 +H 5.017966 -2.195308 -1.431760 diff --git a/structures_3d/ILZSSCVGGYJLOG-UHFFFAOYSA-N.pdb b/structures_3d/ILZSSCVGGYJLOG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..074d6cb87e51b115d9f66cfb332df49d08eb0bc9 --- /dev/null +++ b/structures_3d/ILZSSCVGGYJLOG-UHFFFAOYSA-N.pdb @@ -0,0 +1,16 @@ +HETATM 1 C1 UNL 1 1.159 0.212 -0.023 1.00 0.00 C1- +HETATM 2 C2 UNL 1 0.126 1.214 0.024 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.039 0.548 0.037 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.779 -0.880 -0.001 1.00 0.00 C +HETATM 5 C5 UNL 1 0.547 -1.091 -0.037 1.00 0.00 C +HETATM 6 H1 UNL 1 2.219 0.406 -0.043 1.00 0.00 H +HETATM 7 H2 UNL 1 0.276 2.280 0.044 1.00 0.00 H +HETATM 8 H3 UNL 1 -2.026 0.984 0.070 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.548 -1.637 0.000 1.00 0.00 H +HETATM 10 H5 UNL 1 1.063 -2.035 -0.070 1.00 0.00 H +CONECT 1 2 5 6 +CONECT 2 3 3 7 +CONECT 3 4 8 +CONECT 4 5 5 9 +CONECT 5 10 +END diff --git a/structures_3d/ILZSSCVGGYJLOG-UHFFFAOYSA-N.sdf b/structures_3d/ILZSSCVGGYJLOG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0f8e44c536822f3dec6db0a9326209ac2ed2df82 --- /dev/null +++ b/structures_3d/ILZSSCVGGYJLOG-UHFFFAOYSA-N.sdf @@ -0,0 +1,26 @@ + + RDKit 3D + + 10 10 0 0 0 0 0 0 0 0999 V2000 + 1.1593 0.2120 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1263 1.2137 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0391 0.5480 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7786 -0.8804 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5466 -1.0906 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2188 0.4058 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2763 2.2801 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0255 0.9837 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5475 -1.6372 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0634 -2.0351 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 1 1 0 + 1 6 1 0 + 2 7 1 0 + 3 8 1 0 + 4 9 1 0 + 5 10 1 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/ILZSSCVGGYJLOG-UHFFFAOYSA-N.xyz b/structures_3d/ILZSSCVGGYJLOG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bc831e74b39fd9f256dcdf6aab0ba1db21f6d067 --- /dev/null +++ b/structures_3d/ILZSSCVGGYJLOG-UHFFFAOYSA-N.xyz @@ -0,0 +1,12 @@ +10 + +C 1.159300 0.212034 -0.022728 +C 0.126321 1.213698 0.023824 +C -1.039069 0.547959 0.036630 +C -0.778564 -0.880400 -0.001073 +C 0.546585 -1.090625 -0.037017 +H 2.218824 0.405819 -0.043454 +H 0.276343 2.280102 0.043884 +H -2.025544 0.983687 0.069575 +H -1.547546 -1.637197 0.000409 +H 1.063351 -2.035077 -0.070050 diff --git a/structures_3d/IMCLVNVDKMRSKI-UHFFFAOYSA-N.pdb b/structures_3d/IMCLVNVDKMRSKI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7a2b873f46ea60d2b87880835e82f15dd9289925 --- /dev/null +++ b/structures_3d/IMCLVNVDKMRSKI-UHFFFAOYSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 N1 UNL 1 -4.318 -1.948 -0.590 1.00 0.00 N +HETATM 2 C1 UNL 1 -3.447 -3.123 -0.351 1.00 0.00 C +HETATM 3 C2 UNL 1 -2.071 -2.645 0.118 1.00 0.00 C +HETATM 4 O1 UNL 1 -1.443 -3.184 1.020 1.00 0.00 O +HETATM 5 N2 UNL 1 -1.627 -1.546 -0.592 1.00 0.00 N +HETATM 6 C3 UNL 1 -0.510 -0.728 -0.103 1.00 0.00 C +HETATM 7 C4 UNL 1 -1.045 0.246 0.978 1.00 0.00 C +HETATM 8 O2 UNL 1 -0.339 0.705 1.872 1.00 0.00 O +HETATM 9 N3 UNL 1 -2.345 0.684 0.775 1.00 0.00 N +HETATM 10 C5 UNL 1 -3.057 1.408 1.817 1.00 0.00 C +HETATM 11 C6 UNL 1 -4.002 0.449 2.521 1.00 0.00 C +HETATM 12 O3 UNL 1 -4.468 -0.579 2.045 1.00 0.00 O +HETATM 13 O4 UNL 1 -4.365 0.869 3.748 1.00 0.00 O +HETATM 14 C7 UNL 1 0.107 0.060 -1.267 1.00 0.00 C +HETATM 15 C8 UNL 1 1.550 0.440 -1.031 1.00 0.00 C +HETATM 16 C9 UNL 1 2.579 -0.425 -1.422 1.00 0.00 C +HETATM 17 C10 UNL 1 3.915 -0.085 -1.194 1.00 0.00 C +HETATM 18 C11 UNL 1 4.248 1.121 -0.564 1.00 0.00 C +HETATM 19 C12 UNL 1 3.217 1.983 -0.172 1.00 0.00 C +HETATM 20 C13 UNL 1 1.880 1.645 -0.402 1.00 0.00 C +HETATM 21 C14 UNL 1 5.690 1.475 -0.307 1.00 0.00 C +HETATM 22 N4 UNL 1 6.416 1.692 -1.553 1.00 0.00 N +HETATM 23 H1 UNL 1 -4.539 -1.557 0.341 1.00 0.00 H +HETATM 24 H2 UNL 1 -5.219 -2.297 -0.925 1.00 0.00 H +HETATM 25 H3 UNL 1 -3.891 -3.762 0.419 1.00 0.00 H +HETATM 26 H4 UNL 1 -3.324 -3.696 -1.274 1.00 0.00 H +HETATM 27 H5 UNL 1 -2.319 -1.142 -1.219 1.00 0.00 H +HETATM 28 H6 UNL 1 0.215 -1.396 0.376 1.00 0.00 H +HETATM 29 H7 UNL 1 -2.922 0.081 0.198 1.00 0.00 H +HETATM 30 H8 UNL 1 -2.359 1.843 2.537 1.00 0.00 H +HETATM 31 H9 UNL 1 -3.648 2.193 1.338 1.00 0.00 H +HETATM 32 H10 UNL 1 -4.947 0.162 4.097 1.00 0.00 H +HETATM 33 H11 UNL 1 -0.476 0.965 -1.484 1.00 0.00 H +HETATM 34 H12 UNL 1 0.063 -0.537 -2.188 1.00 0.00 H +HETATM 35 H13 UNL 1 2.352 -1.371 -1.908 1.00 0.00 H +HETATM 36 H14 UNL 1 4.703 -0.766 -1.510 1.00 0.00 H +HETATM 37 H15 UNL 1 3.443 2.922 0.327 1.00 0.00 H +HETATM 38 H16 UNL 1 1.101 2.327 -0.070 1.00 0.00 H +HETATM 39 H17 UNL 1 5.756 2.379 0.309 1.00 0.00 H +HETATM 40 H18 UNL 1 6.164 0.667 0.263 1.00 0.00 H +HETATM 41 H19 UNL 1 7.343 2.052 -1.338 1.00 0.00 H +HETATM 42 H20 UNL 1 5.938 2.418 -2.085 1.00 0.00 H +CONECT 1 2 23 24 +CONECT 2 3 25 26 +CONECT 3 4 4 5 +CONECT 5 6 27 +CONECT 6 7 14 28 +CONECT 7 8 8 9 +CONECT 9 10 29 +CONECT 10 11 30 31 +CONECT 11 12 12 13 +CONECT 13 32 +CONECT 14 15 33 34 +CONECT 15 16 20 20 +CONECT 16 17 17 35 +CONECT 17 18 36 +CONECT 18 19 19 21 +CONECT 19 20 37 +CONECT 20 38 +CONECT 21 22 39 40 +CONECT 22 41 42 +END diff --git a/structures_3d/IMCLVNVDKMRSKI-UHFFFAOYSA-N.sdf b/structures_3d/IMCLVNVDKMRSKI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0e3d273442ac44fbb7f6e6487b4a427a637e049c --- /dev/null +++ b/structures_3d/IMCLVNVDKMRSKI-UHFFFAOYSA-N.sdf @@ -0,0 +1,89 @@ + + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + -4.3182 -1.9477 -0.5896 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4470 -3.1232 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0713 -2.6453 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4427 -3.1838 1.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6269 -1.5457 -0.5923 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5105 -0.7276 -0.1030 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0452 0.2457 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3390 0.7054 1.8724 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3448 0.6836 0.7745 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0570 1.4083 1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0021 0.4488 2.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4680 -0.5789 2.0447 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3654 0.8687 3.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1075 0.0601 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5497 0.4397 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5795 -0.4249 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9147 -0.0855 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2483 1.1208 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2169 1.9831 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8805 1.6454 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6898 1.4746 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4163 1.6921 -1.5531 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5394 -1.5566 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2185 -2.2967 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8910 -3.7617 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3243 -3.6962 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3189 -1.1424 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2153 -1.3955 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9220 0.0809 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3593 1.8426 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6482 2.1931 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9473 0.1619 4.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4755 0.9650 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0631 -0.5373 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3523 -1.3713 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7033 -0.7656 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4434 2.9222 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1005 2.3268 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7560 2.3789 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1642 0.6672 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3430 2.0524 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9385 2.4183 -2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 6 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 20 15 2 0 + 1 23 1 0 + 1 24 1 0 + 2 25 1 0 + 2 26 1 0 + 5 27 1 0 + 6 28 1 1 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 13 32 1 0 + 14 33 1 0 + 14 34 1 0 + 16 35 1 0 + 17 36 1 0 + 19 37 1 0 + 20 38 1 0 + 21 39 1 0 + 21 40 1 0 + 22 41 1 0 + 22 42 1 0 +M END diff --git a/structures_3d/IMCLVNVDKMRSKI-UHFFFAOYSA-N.xyz b/structures_3d/IMCLVNVDKMRSKI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e24f2cd72ba3769d99a14630de6d2818587bd5fa --- /dev/null +++ b/structures_3d/IMCLVNVDKMRSKI-UHFFFAOYSA-N.xyz @@ -0,0 +1,44 @@ +42 + +N -4.318212 -1.947725 -0.589582 +C -3.446992 -3.123224 -0.350681 +C -2.071333 -2.645252 0.117568 +O -1.442692 -3.183818 1.019596 +N -1.626905 -1.545685 -0.592260 +C -0.510461 -0.727573 -0.102952 +C -1.045247 0.245735 0.978470 +O -0.338957 0.705448 1.872397 +N -2.344849 0.683589 0.774537 +C -3.056961 1.408290 1.816547 +C -4.002120 0.448774 2.521187 +O -4.468048 -0.578885 2.044653 +O -4.365422 0.868747 3.747872 +C 0.107465 0.060065 -1.266896 +C 1.549719 0.439741 -1.031265 +C 2.579493 -0.424859 -1.422322 +C 3.914725 -0.085471 -1.193829 +C 4.248325 1.120848 -0.564039 +C 3.216851 1.983088 -0.172212 +C 1.880465 1.645410 -0.402420 +C 5.689834 1.474619 -0.306949 +N 6.416304 1.692053 -1.553149 +H -4.539381 -1.556580 0.340725 +H -5.218531 -2.296733 -0.924507 +H -3.891024 -3.761713 0.418671 +H -3.324261 -3.696207 -1.274305 +H -2.318867 -1.142389 -1.218683 +H 0.215255 -1.395523 0.375538 +H -2.922026 0.080932 0.197942 +H -2.359350 1.842633 2.537078 +H -3.648249 2.193105 1.337802 +H -4.947341 0.161890 4.097172 +H -0.475513 0.964986 -1.484318 +H 0.063056 -0.537262 -2.188184 +H 2.352308 -1.371332 -1.907644 +H 4.703344 -0.765606 -1.510006 +H 3.443371 2.922182 0.326642 +H 1.100507 2.326835 -0.069934 +H 5.756041 2.378892 0.309474 +H 6.164168 0.667195 0.262691 +H 7.343020 2.052437 -1.337854 +H 5.938491 2.418342 -2.084518 diff --git a/structures_3d/IMNIMPAHZVJRPE-UHFFFAOYSA-N.pdb b/structures_3d/IMNIMPAHZVJRPE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..79c4cc79d8afbbfb13cb140f6071c6969d96a926 --- /dev/null +++ b/structures_3d/IMNIMPAHZVJRPE-UHFFFAOYSA-N.pdb @@ -0,0 +1,29 @@ +HETATM 1 C1 UNL 1 1.507 0.075 -0.478 1.00 0.00 C +HETATM 2 C2 UNL 1 0.764 1.384 -0.089 1.00 0.00 C +HETATM 3 N1 UNL 1 -0.642 1.130 0.336 1.00 0.00 N +HETATM 4 C3 UNL 1 -1.304 0.418 -0.794 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.561 -0.890 -1.183 1.00 0.00 C +HETATM 6 N2 UNL 1 0.642 -1.130 -0.336 1.00 0.00 N +HETATM 7 C5 UNL 1 0.169 -1.148 1.078 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.575 0.161 1.466 1.00 0.00 C +HETATM 9 H1 UNL 1 2.401 -0.045 0.148 1.00 0.00 H +HETATM 10 H2 UNL 1 1.865 0.144 -1.513 1.00 0.00 H +HETATM 11 H3 UNL 1 1.301 1.890 0.723 1.00 0.00 H +HETATM 12 H4 UNL 1 0.765 2.079 -0.938 1.00 0.00 H +HETATM 13 H5 UNL 1 -1.358 1.088 -1.661 1.00 0.00 H +HETATM 14 H6 UNL 1 -2.341 0.189 -0.519 1.00 0.00 H +HETATM 15 H7 UNL 1 -1.242 -1.746 -1.094 1.00 0.00 H +HETATM 16 H8 UNL 1 -0.258 -0.847 -2.237 1.00 0.00 H +HETATM 17 H9 UNL 1 1.026 -1.300 1.744 1.00 0.00 H +HETATM 18 H10 UNL 1 -0.493 -2.010 1.226 1.00 0.00 H +HETATM 19 H11 UNL 1 -1.593 -0.075 1.801 1.00 0.00 H +HETATM 20 H12 UNL 1 -0.073 0.635 2.319 1.00 0.00 H +CONECT 1 2 6 9 10 +CONECT 2 3 11 12 +CONECT 3 4 8 +CONECT 4 5 13 14 +CONECT 5 6 15 16 +CONECT 6 7 +CONECT 7 8 17 18 +CONECT 8 19 20 +END diff --git a/structures_3d/IMNIMPAHZVJRPE-UHFFFAOYSA-N.sdf b/structures_3d/IMNIMPAHZVJRPE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a690230bfbce6628fbf8d9dae6633a2b9423a3e6 --- /dev/null +++ b/structures_3d/IMNIMPAHZVJRPE-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 1.5075 0.0752 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7642 1.3837 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6416 1.1296 0.3356 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3043 0.4182 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5610 -0.8904 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6417 -1.1296 -0.3356 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1685 -1.1476 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5748 0.1610 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4006 -0.0454 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8646 0.1436 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3014 1.8897 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7655 2.0787 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3576 1.0877 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3414 0.1893 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2421 -1.7458 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2585 -0.8474 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0264 -1.3004 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4933 -2.0099 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5926 -0.0747 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0729 0.6347 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 6 1 1 0 + 8 3 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 7 17 1 0 + 7 18 1 0 + 8 19 1 0 + 8 20 1 0 +M END diff --git a/structures_3d/IMNIMPAHZVJRPE-UHFFFAOYSA-N.xyz b/structures_3d/IMNIMPAHZVJRPE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4ecd240ad29ffea6cd647d1c4101035a1c27a9f3 --- /dev/null +++ b/structures_3d/IMNIMPAHZVJRPE-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 1.507482 0.075153 -0.477972 +C 0.764153 1.383748 -0.089153 +N -0.641648 1.129582 0.335634 +C -1.304328 0.418170 -0.793990 +C -0.561014 -0.890418 -1.182830 +N 0.641652 -1.129590 -0.335640 +C 0.168532 -1.147633 1.077573 +C -0.574816 0.160963 1.466400 +H 2.400640 -0.045364 0.147646 +H 1.864605 0.143553 -1.513073 +H 1.301353 1.889748 0.722652 +H 0.765467 2.078688 -0.938096 +H -1.357583 1.087682 -1.661495 +H -2.341360 0.189272 -0.518650 +H -1.242148 -1.745847 -1.093655 +H -0.258484 -0.847428 -2.236532 +H 1.026371 -1.300431 1.744220 +H -0.493347 -2.009853 1.226381 +H -1.592617 -0.074705 1.801351 +H -0.072910 0.634710 2.319228 diff --git a/structures_3d/INCIMLINXXICKS-UHFFFAOYSA-M.pdb b/structures_3d/INCIMLINXXICKS-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..03cbf14aa66047254ed8ac1138aa8d80b0236496 --- /dev/null +++ b/structures_3d/INCIMLINXXICKS-UHFFFAOYSA-M.pdb @@ -0,0 +1,60 @@ +HETATM 1 C1 UNL 1 6.106 0.363 -0.195 1.00 0.00 C +HETATM 2 N1 UNL 1 4.796 1.016 -0.199 1.00 0.00 N +HETATM 3 C2 UNL 1 4.725 2.276 -0.937 1.00 0.00 C +HETATM 4 C3 UNL 1 3.640 0.242 -0.057 1.00 0.00 C +HETATM 5 C4 UNL 1 2.355 0.791 -0.220 1.00 0.00 C +HETATM 6 C5 UNL 1 1.196 0.022 -0.055 1.00 0.00 C +HETATM 7 C6 UNL 1 1.274 -1.325 0.285 1.00 0.00 C +HETATM 8 C7 UNL 1 2.529 -1.896 0.465 1.00 0.00 C +HETATM 9 C8 UNL 1 3.686 -1.119 0.301 1.00 0.00 C +HETATM 10 C9 UNL 1 0.045 -2.091 0.450 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.136 -1.476 0.276 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.371 -2.219 0.438 1.00 0.00 C +HETATM 13 C12 UNL 1 -3.564 -1.627 0.281 1.00 0.00 C +HETATM 14 C13 UNL 1 -3.670 -0.167 -0.073 1.00 0.00 C +HETATM 15 N2 UNL 1 -4.820 0.429 -0.223 1.00 0.00 N1+ +HETATM 16 C14 UNL 1 -6.123 -0.254 0.054 1.00 0.00 C +HETATM 17 C15 UNL 1 -4.935 1.850 -0.682 1.00 0.00 C +HETATM 18 C16 UNL 1 -2.366 0.559 -0.244 1.00 0.00 C +HETATM 19 C17 UNL 1 -1.190 -0.063 -0.077 1.00 0.00 C +HETATM 20 O1 UNL 1 -0.011 0.659 -0.239 1.00 0.00 O +HETATM 21 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 22 H1 UNL 1 6.204 -0.325 -1.042 1.00 0.00 H +HETATM 23 H2 UNL 1 6.916 1.098 -0.268 1.00 0.00 H +HETATM 24 H3 UNL 1 6.277 -0.178 0.742 1.00 0.00 H +HETATM 25 H4 UNL 1 4.079 2.998 -0.425 1.00 0.00 H +HETATM 26 H5 UNL 1 5.708 2.753 -1.013 1.00 0.00 H +HETATM 27 H6 UNL 1 4.359 2.114 -1.957 1.00 0.00 H +HETATM 28 H7 UNL 1 2.225 1.838 -0.469 1.00 0.00 H +HETATM 29 H8 UNL 1 2.634 -2.943 0.739 1.00 0.00 H +HETATM 30 H9 UNL 1 4.636 -1.620 0.464 1.00 0.00 H +HETATM 31 H10 UNL 1 0.130 -3.140 0.713 1.00 0.00 H +HETATM 32 H11 UNL 1 -2.315 -3.276 0.688 1.00 0.00 H +HETATM 33 H12 UNL 1 -4.457 -2.231 0.401 1.00 0.00 H +HETATM 34 H13 UNL 1 -6.925 0.488 0.104 1.00 0.00 H +HETATM 35 H14 UNL 1 -6.064 -0.757 1.022 1.00 0.00 H +HETATM 36 H15 UNL 1 -6.317 -0.959 -0.758 1.00 0.00 H +HETATM 37 H16 UNL 1 -5.971 2.065 -0.960 1.00 0.00 H +HETATM 38 H17 UNL 1 -4.309 1.991 -1.567 1.00 0.00 H +HETATM 39 H18 UNL 1 -4.627 2.501 0.140 1.00 0.00 H +HETATM 40 H19 UNL 1 -2.350 1.614 -0.492 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 4 +CONECT 3 25 26 27 +CONECT 4 5 5 9 +CONECT 5 6 28 +CONECT 6 7 7 20 +CONECT 7 8 10 +CONECT 8 9 9 29 +CONECT 9 30 +CONECT 10 11 11 31 +CONECT 11 12 19 +CONECT 12 13 13 32 +CONECT 13 14 33 +CONECT 14 15 15 18 +CONECT 15 16 17 +CONECT 16 34 35 36 +CONECT 17 37 38 39 +CONECT 18 19 19 40 +CONECT 19 20 +END diff --git a/structures_3d/INCIMLINXXICKS-UHFFFAOYSA-M.sdf b/structures_3d/INCIMLINXXICKS-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a12e2f5579f40198e3e9efb71c67aca128a17124 --- /dev/null +++ b/structures_3d/INCIMLINXXICKS-UHFFFAOYSA-M.sdf @@ -0,0 +1,87 @@ + + RDKit 3D + + 40 41 0 0 0 0 0 0 0 0999 V2000 + 6.1058 0.3630 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7964 1.0155 -0.1986 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7246 2.2762 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6395 0.2425 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3546 0.7905 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1957 0.0216 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2745 -1.3247 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5288 -1.8960 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6858 -1.1185 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0447 -2.0908 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1365 -1.4762 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3714 -2.2185 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5642 -1.6272 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6696 -0.1672 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8197 0.4293 -0.2227 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1231 -0.2536 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9354 1.8503 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3655 0.5591 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1898 -0.0631 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0108 0.6586 -0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2039 -0.3251 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9157 1.0976 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2766 -0.1780 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0792 2.9979 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7085 2.7529 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3588 2.1138 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2254 1.8384 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6341 -2.9428 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6359 -1.6200 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1304 -3.1401 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3145 -3.2761 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4565 -2.2313 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9252 0.4877 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0635 -0.7575 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3172 -0.9592 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9706 2.0654 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3085 1.9907 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6268 2.5010 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3503 1.6139 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 3 + 15 16 1 0 + 15 17 1 0 + 14 18 1 0 + 18 19 2 0 + 19 20 1 0 + 9 4 1 0 + 20 6 1 0 + 19 11 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 3 25 1 0 + 3 26 1 0 + 3 27 1 0 + 5 28 1 0 + 8 29 1 0 + 9 30 1 0 + 10 31 1 0 + 12 32 1 0 + 13 33 1 0 + 16 34 1 0 + 16 35 1 0 + 16 36 1 0 + 17 37 1 0 + 17 38 1 0 + 17 39 1 0 + 18 40 1 0 +M CHG 2 15 1 21 -1 +M END diff --git a/structures_3d/INCIMLINXXICKS-UHFFFAOYSA-M.xyz b/structures_3d/INCIMLINXXICKS-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1c917d2aed231576b7df5b09cc3d5b447ab4f66e --- /dev/null +++ b/structures_3d/INCIMLINXXICKS-UHFFFAOYSA-M.xyz @@ -0,0 +1,42 @@ +40 + +C 6.105825 0.362964 -0.194867 +N 4.796392 1.015515 -0.198611 +C 4.724641 2.276190 -0.937198 +C 3.639504 0.242465 -0.057300 +C 2.354643 0.790513 -0.220018 +C 1.195724 0.021559 -0.055096 +C 1.274479 -1.324652 0.285260 +C 2.528784 -1.896004 0.465444 +C 3.685825 -1.118512 0.300993 +C 0.044749 -2.090816 0.450098 +C -1.136488 -1.476167 0.275994 +C -2.371391 -2.218526 0.438024 +C -3.564186 -1.627210 0.280648 +C -3.669559 -0.167223 -0.073257 +N -4.819652 0.429340 -0.222746 +C -6.123111 -0.253560 0.053628 +C -4.935414 1.850294 -0.682201 +C -2.365512 0.559071 -0.243885 +C -1.189827 -0.063073 -0.076731 +O -0.010821 0.658586 -0.238969 +Cl 0.000000 0.000000 0.000000 +H 6.203856 -0.325055 -1.041714 +H 6.915707 1.097560 -0.268084 +H 6.276633 -0.177970 0.742166 +H 4.079209 2.997889 -0.425457 +H 5.708468 2.752899 -1.012594 +H 4.358784 2.113806 -1.957111 +H 2.225441 1.838386 -0.469463 +H 2.634149 -2.942837 0.739083 +H 4.635933 -1.619974 0.463729 +H 0.130395 -3.140075 0.713095 +H -2.314512 -3.276065 0.688457 +H -4.456528 -2.231328 0.400862 +H -6.925153 0.487721 0.104332 +H -6.063542 -0.757482 1.022080 +H -6.317185 -0.959249 -0.757961 +H -5.970618 2.065439 -0.960397 +H -4.308524 1.990702 -1.566912 +H -4.626830 2.500968 0.139858 +H -2.350288 1.613910 -0.492131 diff --git a/structures_3d/INFDPOAKFNIJBF-UHFFFAOYSA-N.pdb b/structures_3d/INFDPOAKFNIJBF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..42f6abfdc5745a1dde269448e072a10da14d348b --- /dev/null +++ b/structures_3d/INFDPOAKFNIJBF-UHFFFAOYSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 -5.011 0.030 0.104 1.00 0.00 C +HETATM 2 N1 UNL 1 -3.534 0.016 0.123 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -2.864 0.962 0.816 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.469 0.972 0.836 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.738 0.004 0.137 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.470 -0.955 -0.574 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.866 -0.930 -0.573 1.00 0.00 C +HETATM 8 C7 UNL 1 0.738 -0.005 0.147 1.00 0.00 C +HETATM 9 C8 UNL 1 1.460 -1.155 0.490 1.00 0.00 C +HETATM 10 C9 UNL 1 2.856 -1.143 0.495 1.00 0.00 C +HETATM 11 N2 UNL 1 3.534 -0.024 0.160 1.00 0.00 N1+ +HETATM 12 C10 UNL 1 2.874 1.107 -0.171 1.00 0.00 C +HETATM 13 C11 UNL 1 1.479 1.136 -0.184 1.00 0.00 C +HETATM 14 C12 UNL 1 5.011 -0.031 0.180 1.00 0.00 C +HETATM 15 H1 UNL 1 -5.375 0.441 1.049 1.00 0.00 H +HETATM 16 H2 UNL 1 -5.320 0.653 -0.738 1.00 0.00 H +HETATM 17 H3 UNL 1 -5.376 -0.993 -0.011 1.00 0.00 H +HETATM 18 H4 UNL 1 -3.451 1.705 1.351 1.00 0.00 H +HETATM 19 H5 UNL 1 -0.963 1.742 1.417 1.00 0.00 H +HETATM 20 H6 UNL 1 -0.965 -1.728 -1.153 1.00 0.00 H +HETATM 21 H7 UNL 1 -3.452 -1.658 -1.127 1.00 0.00 H +HETATM 22 H8 UNL 1 0.947 -2.073 0.773 1.00 0.00 H +HETATM 23 H9 UNL 1 3.435 -2.022 0.768 1.00 0.00 H +HETATM 24 H10 UNL 1 3.468 1.982 -0.423 1.00 0.00 H +HETATM 25 H11 UNL 1 0.981 2.063 -0.469 1.00 0.00 H +HETATM 26 H12 UNL 1 5.324 0.258 1.186 1.00 0.00 H +HETATM 27 H13 UNL 1 5.381 0.679 -0.564 1.00 0.00 H +HETATM 28 H14 UNL 1 5.366 -1.034 -0.068 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 3 7 +CONECT 3 4 18 +CONECT 4 5 5 19 +CONECT 5 6 8 +CONECT 6 7 7 20 +CONECT 7 21 +CONECT 8 9 9 13 +CONECT 9 10 22 +CONECT 10 11 11 23 +CONECT 11 12 14 +CONECT 12 13 13 24 +CONECT 13 25 +CONECT 14 26 27 28 +END diff --git a/structures_3d/INFDPOAKFNIJBF-UHFFFAOYSA-N.sdf b/structures_3d/INFDPOAKFNIJBF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7bf7b43925567624bc0e1f9ecb9bfcb01951822b --- /dev/null +++ b/structures_3d/INFDPOAKFNIJBF-UHFFFAOYSA-N.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + -5.0105 0.0301 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5340 0.0157 0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8644 0.9618 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4688 0.9722 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7384 0.0036 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4700 -0.9552 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8655 -0.9297 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7384 -0.0051 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4601 -1.1549 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8558 -1.1431 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5340 -0.0240 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8742 1.1072 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4788 1.1364 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0105 -0.0306 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3751 0.4411 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3200 0.6530 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3762 -0.9935 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4506 1.7047 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9628 1.7423 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9646 -1.7275 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4525 -1.6583 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9467 -2.0731 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4352 -2.0216 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4679 1.9823 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9807 2.0626 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3242 0.2583 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3810 0.6792 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3661 -1.0341 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 11 14 1 0 + 7 2 1 0 + 13 8 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 3 18 1 0 + 4 19 1 0 + 6 20 1 0 + 7 21 1 0 + 9 22 1 0 + 10 23 1 0 + 12 24 1 0 + 13 25 1 0 + 14 26 1 0 + 14 27 1 0 + 14 28 1 0 +M CHG 2 2 1 11 1 +M END diff --git a/structures_3d/INFDPOAKFNIJBF-UHFFFAOYSA-N.xyz b/structures_3d/INFDPOAKFNIJBF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1eefd40aa33f39c037388cce9a0ed3959e774782 --- /dev/null +++ b/structures_3d/INFDPOAKFNIJBF-UHFFFAOYSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -5.010546 0.030079 0.104437 +N -3.534011 0.015746 0.122593 +C -2.864412 0.961835 0.816053 +C -1.468840 0.972176 0.835989 +C -0.738448 0.003608 0.136930 +C -1.470035 -0.955179 -0.574304 +C -2.865539 -0.929691 -0.572815 +C 0.738443 -0.005073 0.146803 +C 1.460092 -1.154858 0.489679 +C 2.855761 -1.143107 0.494718 +N 3.533974 -0.024036 0.160002 +C 2.874174 1.107205 -0.170568 +C 1.478778 1.136424 -0.183619 +C 5.010542 -0.030610 0.179763 +H -5.375092 0.441119 1.049310 +H -5.320002 0.653007 -0.738299 +H -5.376244 -0.993454 -0.010789 +H -3.450568 1.704708 1.351424 +H -0.962827 1.742316 1.417238 +H -0.964621 -1.727528 -1.153176 +H -3.452460 -1.658255 -1.126693 +H 0.946718 -2.073076 0.773201 +H 3.435189 -2.021600 0.767826 +H 3.467876 1.982255 -0.423289 +H 0.980749 2.062607 -0.468534 +H 5.324218 0.258289 1.185816 +H 5.381027 0.679163 -0.564267 +H 5.366106 -1.034070 -0.067841 diff --git a/structures_3d/INQOMBQAUSQDDS-UHFFFAOYSA-N.pdb b/structures_3d/INQOMBQAUSQDDS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf35e6cfe8d91241b0c629e1943b4cdc759b0630 --- /dev/null +++ b/structures_3d/INQOMBQAUSQDDS-UHFFFAOYSA-N.pdb @@ -0,0 +1,7 @@ +HETATM 1 C1 UNL 1 -0.186 -0.004 -0.004 1.00 0.00 C +HETATM 2 I1 UNL 1 1.925 0.042 0.038 1.00 0.00 I +HETATM 3 H1 UNL 1 -0.550 -0.758 -0.709 1.00 0.00 H +HETATM 4 H2 UNL 1 -0.595 0.964 -0.308 1.00 0.00 H +HETATM 5 H3 UNL 1 -0.594 -0.244 0.983 1.00 0.00 H +CONECT 1 2 3 4 5 +END diff --git a/structures_3d/INQOMBQAUSQDDS-UHFFFAOYSA-N.sdf b/structures_3d/INQOMBQAUSQDDS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0e01b83ed23d4d423cce80b05927c38574412f67 --- /dev/null +++ b/structures_3d/INQOMBQAUSQDDS-UHFFFAOYSA-N.sdf @@ -0,0 +1,14 @@ + + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.1861 -0.0041 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9251 0.0420 0.0380 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5497 -0.7578 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5951 0.9640 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5943 -0.2441 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 +M END diff --git a/structures_3d/INQOMBQAUSQDDS-UHFFFAOYSA-N.xyz b/structures_3d/INQOMBQAUSQDDS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1ec07ab0e698475637fbc697859b5cae45200271 --- /dev/null +++ b/structures_3d/INQOMBQAUSQDDS-UHFFFAOYSA-N.xyz @@ -0,0 +1,7 @@ +5 + +C -0.186097 -0.004058 -0.003675 +I 1.925124 0.041983 0.038015 +H -0.549658 -0.757812 -0.708665 +H -0.595110 0.964004 -0.308462 +H -0.594261 -0.244117 0.982787 diff --git a/structures_3d/INVGWHRKADIJHF-UHFFFAOYSA-N.pdb b/structures_3d/INVGWHRKADIJHF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..489e2dc96cb93f1a39f3df7d40592630cc422fd4 --- /dev/null +++ b/structures_3d/INVGWHRKADIJHF-UHFFFAOYSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 -1.279 -1.837 1.456 1.00 0.00 C +HETATM 2 N1 UNL 1 -0.301 -0.782 1.106 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -0.238 -0.193 -0.139 1.00 0.00 C +HETATM 4 C3 UNL 1 1.003 0.453 -0.481 1.00 0.00 C +HETATM 5 C4 UNL 1 2.024 0.662 0.502 1.00 0.00 C +HETATM 6 C5 UNL 1 3.264 1.351 0.292 1.00 0.00 C +HETATM 7 C6 UNL 1 4.210 1.541 1.309 1.00 0.00 C +HETATM 8 C7 UNL 1 3.918 1.038 2.550 1.00 0.00 C +HETATM 9 C8 UNL 1 2.746 0.370 2.788 1.00 0.00 C +HETATM 10 C9 UNL 1 1.791 0.168 1.793 1.00 0.00 C +HETATM 11 C10 UNL 1 0.637 -0.548 2.051 1.00 0.00 C +HETATM 12 O1 UNL 1 2.657 -0.058 4.080 1.00 0.00 O +HETATM 13 C11 UNL 1 3.907 0.433 4.625 1.00 0.00 C +HETATM 14 O2 UNL 1 4.709 1.123 3.648 1.00 0.00 O +HETATM 15 C12 UNL 1 1.180 0.871 -1.812 1.00 0.00 C +HETATM 16 C13 UNL 1 0.189 0.716 -2.775 1.00 0.00 C +HETATM 17 C14 UNL 1 -1.062 0.216 -2.439 1.00 0.00 C +HETATM 18 C15 UNL 1 -2.040 0.176 -3.450 1.00 0.00 C +HETATM 19 C16 UNL 1 -3.310 -0.224 -3.125 1.00 0.00 C +HETATM 20 C17 UNL 1 -3.630 -0.558 -1.844 1.00 0.00 C +HETATM 21 C18 UNL 1 -2.691 -0.540 -0.829 1.00 0.00 C +HETATM 22 C19 UNL 1 -1.331 -0.204 -1.098 1.00 0.00 C +HETATM 23 O3 UNL 1 -4.942 -0.882 -1.699 1.00 0.00 O +HETATM 24 C20 UNL 1 -5.413 -0.716 -3.058 1.00 0.00 C +HETATM 25 O4 UNL 1 -4.371 -0.299 -3.966 1.00 0.00 O +HETATM 26 H1 UNL 1 -0.814 -2.540 2.155 1.00 0.00 H +HETATM 27 H2 UNL 1 -1.545 -2.411 0.567 1.00 0.00 H +HETATM 28 H3 UNL 1 -2.132 -1.360 1.943 1.00 0.00 H +HETATM 29 H4 UNL 1 3.517 1.772 -0.680 1.00 0.00 H +HETATM 30 H5 UNL 1 5.139 2.070 1.123 1.00 0.00 H +HETATM 31 H6 UNL 1 0.466 -0.988 3.032 1.00 0.00 H +HETATM 32 H7 UNL 1 3.683 1.120 5.449 1.00 0.00 H +HETATM 33 H8 UNL 1 4.476 -0.418 5.015 1.00 0.00 H +HETATM 34 H9 UNL 1 2.109 1.324 -2.152 1.00 0.00 H +HETATM 35 H10 UNL 1 0.402 1.048 -3.793 1.00 0.00 H +HETATM 36 H11 UNL 1 -1.825 0.478 -4.472 1.00 0.00 H +HETATM 37 H12 UNL 1 -3.073 -0.740 0.162 1.00 0.00 H +HETATM 38 H13 UNL 1 -5.824 -1.670 -3.406 1.00 0.00 H +HETATM 39 H14 UNL 1 -6.209 0.038 -3.063 1.00 0.00 H +CONECT 1 2 26 27 28 +CONECT 2 3 11 11 +CONECT 3 4 22 22 +CONECT 4 5 15 15 +CONECT 5 6 6 10 +CONECT 6 7 29 +CONECT 7 8 8 30 +CONECT 8 9 14 +CONECT 9 10 10 12 +CONECT 10 11 +CONECT 11 31 +CONECT 12 13 +CONECT 13 14 32 33 +CONECT 15 16 34 +CONECT 16 17 17 35 +CONECT 17 18 22 +CONECT 18 19 19 36 +CONECT 19 20 25 +CONECT 20 21 21 23 +CONECT 21 22 37 +CONECT 23 24 +CONECT 24 25 38 39 +END diff --git a/structures_3d/INVGWHRKADIJHF-UHFFFAOYSA-N.sdf b/structures_3d/INVGWHRKADIJHF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cb190ad180f2eabbc913491055ade154cc613a01 --- /dev/null +++ b/structures_3d/INVGWHRKADIJHF-UHFFFAOYSA-N.sdf @@ -0,0 +1,89 @@ + + RDKit 3D + + 39 44 0 0 0 0 0 0 0 0999 V2000 + -1.2791 -1.8367 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3006 -0.7821 1.1057 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2378 -0.1926 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0033 0.4533 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0236 0.6616 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2640 1.3514 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2095 1.5409 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9184 1.0382 2.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7458 0.3699 2.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7914 0.1682 1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6375 -0.5477 2.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6575 -0.0583 4.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9067 0.4332 4.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7094 1.1230 3.6485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1797 0.8708 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1889 0.7159 -2.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0616 0.2159 -2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0396 0.1762 -3.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3102 -0.2242 -3.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6300 -0.5585 -1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6909 -0.5399 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3306 -0.2040 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9417 -0.8818 -1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4132 -0.7157 -3.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3715 -0.2990 -3.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8136 -2.5399 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5449 -2.4108 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1320 -1.3599 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5165 1.7719 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1393 2.0701 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4660 -0.9882 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6829 1.1196 5.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4765 -0.4178 5.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1092 1.3235 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4018 1.0476 -3.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8248 0.4781 -4.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0728 -0.7398 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8242 -1.6702 -3.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2089 0.0380 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 4 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 20 23 1 0 + 23 24 1 0 + 24 25 1 0 + 11 2 2 0 + 22 3 2 0 + 10 5 1 0 + 14 8 1 0 + 22 17 1 0 + 25 19 1 0 + 1 26 1 0 + 1 27 1 0 + 1 28 1 0 + 6 29 1 0 + 7 30 1 0 + 11 31 1 0 + 13 32 1 0 + 13 33 1 0 + 15 34 1 0 + 16 35 1 0 + 18 36 1 0 + 21 37 1 0 + 24 38 1 0 + 24 39 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/INVGWHRKADIJHF-UHFFFAOYSA-N.xyz b/structures_3d/INVGWHRKADIJHF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..65e884417a9d02cc9c30728f13c4fc2a48d0d4ce --- /dev/null +++ b/structures_3d/INVGWHRKADIJHF-UHFFFAOYSA-N.xyz @@ -0,0 +1,41 @@ +39 + +C -1.279086 -1.836669 1.456301 +N -0.300606 -0.782133 1.105651 +C -0.237795 -0.192614 -0.139296 +C 1.003328 0.453266 -0.481457 +C 2.023606 0.661592 0.501632 +C 3.263977 1.351406 0.291573 +C 4.209534 1.540923 1.308686 +C 3.918430 1.038159 2.549866 +C 2.745777 0.369895 2.787553 +C 1.791439 0.168162 1.793152 +C 0.637474 -0.547702 2.050662 +O 2.657472 -0.058333 4.080462 +C 3.906690 0.433212 4.624650 +O 4.709357 1.123010 3.648477 +C 1.179658 0.870757 -1.811666 +C 0.188945 0.715867 -2.774713 +C -1.061575 0.215925 -2.439067 +C -2.039581 0.176217 -3.450217 +C -3.310185 -0.224168 -3.124983 +C -3.629975 -0.558496 -1.843560 +C -2.690883 -0.539947 -0.829471 +C -1.330610 -0.204008 -1.097516 +O -4.941705 -0.881783 -1.699416 +C -5.413196 -0.715671 -3.057590 +O -4.371451 -0.298997 -3.965991 +H -0.813586 -2.539895 2.155329 +H -1.544943 -2.410776 0.567221 +H -2.132028 -1.359894 1.943156 +H 3.516516 1.771867 -0.680274 +H 5.139269 2.070102 1.122868 +H 0.466046 -0.988185 3.032076 +H 3.682904 1.119558 5.449266 +H 4.476480 -0.417780 5.014703 +H 2.109239 1.323525 -2.151887 +H 0.401761 1.047565 -3.792545 +H -1.824805 0.478103 -4.472495 +H -3.072776 -0.739825 0.161937 +H -5.824180 -1.670214 -3.405634 +H -6.208935 0.037979 -3.063182 diff --git a/structures_3d/IOOMXAQUNPWDLL-UHFFFAOYSA-N.pdb b/structures_3d/IOOMXAQUNPWDLL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f9bf1ef8fe6cf6bdf147fc2c69ca40b35835d24d --- /dev/null +++ b/structures_3d/IOOMXAQUNPWDLL-UHFFFAOYSA-N.pdb @@ -0,0 +1,103 @@ +HETATM 1 C1 UNL 1 6.080 -1.497 -2.175 1.00 0.00 C +HETATM 2 C2 UNL 1 6.186 -1.275 -0.673 1.00 0.00 C +HETATM 3 N1 UNL 1 5.029 -1.845 0.031 1.00 0.00 N +HETATM 4 C3 UNL 1 5.201 -3.213 0.537 1.00 0.00 C +HETATM 5 C4 UNL 1 5.532 -3.202 2.022 1.00 0.00 C +HETATM 6 C5 UNL 1 3.819 -1.164 0.134 1.00 0.00 C +HETATM 7 C6 UNL 1 2.697 -1.710 0.779 1.00 0.00 C +HETATM 8 C7 UNL 1 1.483 -1.015 0.890 1.00 0.00 C +HETATM 9 C8 UNL 1 1.332 0.272 0.376 1.00 0.00 C +HETATM 10 C9 UNL 1 2.423 0.828 -0.289 1.00 0.00 C +HETATM 11 C10 UNL 1 3.633 0.123 -0.400 1.00 0.00 C +HETATM 12 C11 UNL 1 0.061 1.008 0.595 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.913 0.350 1.265 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.150 0.970 1.733 1.00 0.00 C +HETATM 15 C14 UNL 1 -3.290 0.263 1.751 1.00 0.00 C +HETATM 16 C15 UNL 1 -3.245 -1.133 1.204 1.00 0.00 C +HETATM 17 N2 UNL 1 -4.262 -1.710 0.628 1.00 0.00 N1+ +HETATM 18 C16 UNL 1 -5.671 -1.167 0.672 1.00 0.00 C +HETATM 19 C17 UNL 1 -6.028 -0.379 -0.572 1.00 0.00 C +HETATM 20 C18 UNL 1 -4.102 -2.977 -0.178 1.00 0.00 C +HETATM 21 C19 UNL 1 -4.429 -4.189 0.677 1.00 0.00 C +HETATM 22 C20 UNL 1 -1.920 -1.829 1.394 1.00 0.00 C +HETATM 23 C21 UNL 1 -0.804 -1.090 1.441 1.00 0.00 C +HETATM 24 O1 UNL 1 0.445 -1.679 1.507 1.00 0.00 O +HETATM 25 C22 UNL 1 -0.241 2.348 0.036 1.00 0.00 C +HETATM 26 C23 UNL 1 -1.114 2.560 -1.057 1.00 0.00 C +HETATM 27 C24 UNL 1 -1.379 3.863 -1.512 1.00 0.00 C +HETATM 28 C25 UNL 1 -0.775 4.948 -0.878 1.00 0.00 C +HETATM 29 C26 UNL 1 0.103 4.756 0.192 1.00 0.00 C +HETATM 30 C27 UNL 1 0.364 3.462 0.646 1.00 0.00 C +HETATM 31 S1 UNL 1 -1.090 6.598 -1.435 1.00 0.00 S +HETATM 32 O2 UNL 1 -1.828 7.276 -0.392 1.00 0.00 O +HETATM 33 O3 UNL 1 -1.548 6.558 -2.806 1.00 0.00 O +HETATM 34 O4 UNL 1 0.379 7.267 -1.518 1.00 0.00 O +HETATM 35 S2 UNL 1 -1.936 1.196 -1.961 1.00 0.00 S +HETATM 36 O5 UNL 1 -0.993 0.087 -1.934 1.00 0.00 O +HETATM 37 O6 UNL 1 -2.170 1.768 -3.281 1.00 0.00 O +HETATM 38 O7 UNL 1 -3.142 0.978 -1.166 1.00 0.00 O1- +HETATM 39 H1 UNL 1 6.946 -1.067 -2.686 1.00 0.00 H +HETATM 40 H2 UNL 1 5.181 -1.035 -2.592 1.00 0.00 H +HETATM 41 H3 UNL 1 6.039 -2.567 -2.412 1.00 0.00 H +HETATM 42 H4 UNL 1 6.316 -0.212 -0.438 1.00 0.00 H +HETATM 43 H5 UNL 1 7.108 -1.752 -0.317 1.00 0.00 H +HETATM 44 H6 UNL 1 6.025 -3.706 0.007 1.00 0.00 H +HETATM 45 H7 UNL 1 4.326 -3.836 0.329 1.00 0.00 H +HETATM 46 H8 UNL 1 5.725 -4.221 2.372 1.00 0.00 H +HETATM 47 H9 UNL 1 4.710 -2.797 2.618 1.00 0.00 H +HETATM 48 H10 UNL 1 6.421 -2.596 2.227 1.00 0.00 H +HETATM 49 H11 UNL 1 2.729 -2.704 1.210 1.00 0.00 H +HETATM 50 H12 UNL 1 2.358 1.813 -0.743 1.00 0.00 H +HETATM 51 H13 UNL 1 4.432 0.629 -0.933 1.00 0.00 H +HETATM 52 H14 UNL 1 -2.140 2.014 2.029 1.00 0.00 H +HETATM 53 H15 UNL 1 -4.216 0.747 2.023 1.00 0.00 H +HETATM 54 H16 UNL 1 -6.341 -2.029 0.771 1.00 0.00 H +HETATM 55 H17 UNL 1 -5.804 -0.575 1.581 1.00 0.00 H +HETATM 56 H18 UNL 1 -5.446 0.541 -0.649 1.00 0.00 H +HETATM 57 H19 UNL 1 -7.083 -0.087 -0.531 1.00 0.00 H +HETATM 58 H20 UNL 1 -5.883 -0.969 -1.485 1.00 0.00 H +HETATM 59 H21 UNL 1 -3.083 -3.026 -0.577 1.00 0.00 H +HETATM 60 H22 UNL 1 -4.776 -2.918 -1.039 1.00 0.00 H +HETATM 61 H23 UNL 1 -5.480 -4.188 0.990 1.00 0.00 H +HETATM 62 H24 UNL 1 -4.249 -5.111 0.112 1.00 0.00 H +HETATM 63 H25 UNL 1 -3.814 -4.231 1.582 1.00 0.00 H +HETATM 64 H26 UNL 1 -1.857 -2.908 1.424 1.00 0.00 H +HETATM 65 H27 UNL 1 -2.058 4.012 -2.349 1.00 0.00 H +HETATM 66 H28 UNL 1 0.577 5.606 0.677 1.00 0.00 H +HETATM 67 H29 UNL 1 1.046 3.324 1.482 1.00 0.00 H +HETATM 68 H30 UNL 1 0.558 7.446 -2.467 1.00 0.00 H +CONECT 1 2 39 40 41 +CONECT 2 3 42 43 +CONECT 3 4 6 +CONECT 4 5 44 45 +CONECT 5 46 47 48 +CONECT 6 7 7 11 +CONECT 7 8 49 +CONECT 8 9 9 24 +CONECT 9 10 12 +CONECT 10 11 11 50 +CONECT 11 51 +CONECT 12 13 13 25 +CONECT 13 14 23 +CONECT 14 15 15 52 +CONECT 15 16 53 +CONECT 16 17 17 22 +CONECT 17 18 20 +CONECT 18 19 54 55 +CONECT 19 56 57 58 +CONECT 20 21 59 60 +CONECT 21 61 62 63 +CONECT 22 23 23 64 +CONECT 23 24 +CONECT 25 26 26 30 +CONECT 26 27 35 +CONECT 27 28 28 65 +CONECT 28 29 31 +CONECT 29 30 30 66 +CONECT 30 67 +CONECT 31 32 32 33 33 +CONECT 31 34 +CONECT 34 68 +CONECT 35 36 36 37 37 +CONECT 35 38 +END diff --git a/structures_3d/IOOMXAQUNPWDLL-UHFFFAOYSA-N.sdf b/structures_3d/IOOMXAQUNPWDLL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..db899e1e4db048e1b276a740677027386f8e69e5 --- /dev/null +++ b/structures_3d/IOOMXAQUNPWDLL-UHFFFAOYSA-N.sdf @@ -0,0 +1,145 @@ + + RDKit 3D + + 68 71 0 0 0 0 0 0 0 0999 V2000 + 6.0802 -1.4973 -2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 -1.2745 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0294 -1.8448 0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2014 -3.2125 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5322 -3.2022 2.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8186 -1.1642 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6969 -1.7103 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4825 -1.0148 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3320 0.2717 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4228 0.8277 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6334 0.1228 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0613 1.0082 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9134 0.3496 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1501 0.9702 1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2900 0.2632 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2452 -1.1331 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2623 -1.7101 0.6282 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6706 -1.1674 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0276 -0.3789 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1021 -2.9774 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4289 -4.1886 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9204 -1.8287 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8038 -1.0901 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4454 -1.6791 1.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2413 2.3479 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1139 2.5604 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3793 3.8631 -1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7749 4.9478 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1025 4.7561 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3635 3.4616 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0895 6.5982 -1.4345 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8280 7.2756 -0.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5481 6.5577 -2.8056 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3789 7.2672 -1.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9358 1.1958 -1.9607 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9926 0.0872 -1.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1696 1.7680 -3.2808 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1425 0.9781 -1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9458 -1.0668 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1805 -1.0351 -2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0389 -2.5667 -2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3163 -0.2122 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1081 -1.7519 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0246 -3.7059 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3256 -3.8359 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7253 -4.2215 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7098 -2.7967 2.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4208 -2.5959 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7288 -2.7039 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3577 1.8129 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4319 0.6292 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1398 2.0137 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2157 0.7467 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3412 -2.0290 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8036 -0.5745 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4458 0.5406 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0833 -0.0875 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8832 -0.9689 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0832 -3.0262 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7758 -2.9183 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4801 -4.1882 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2495 -5.1108 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8145 -4.2314 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8573 -2.9077 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0583 4.0121 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5772 5.6059 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0457 3.3239 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5576 7.4458 -2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 3 + 17 18 1 0 + 18 19 1 0 + 17 20 1 0 + 20 21 1 0 + 16 22 1 0 + 22 23 2 0 + 23 24 1 0 + 12 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 28 31 1 0 + 31 32 2 0 + 31 33 2 0 + 31 34 1 0 + 26 35 1 0 + 35 36 2 0 + 35 37 2 0 + 35 38 1 0 + 11 6 1 0 + 24 8 1 0 + 23 13 1 0 + 30 25 1 0 + 1 39 1 0 + 1 40 1 0 + 1 41 1 0 + 2 42 1 0 + 2 43 1 0 + 4 44 1 0 + 4 45 1 0 + 5 46 1 0 + 5 47 1 0 + 5 48 1 0 + 7 49 1 0 + 10 50 1 0 + 11 51 1 0 + 14 52 1 0 + 15 53 1 0 + 18 54 1 0 + 18 55 1 0 + 19 56 1 0 + 19 57 1 0 + 19 58 1 0 + 20 59 1 0 + 20 60 1 0 + 21 61 1 0 + 21 62 1 0 + 21 63 1 0 + 22 64 1 0 + 27 65 1 0 + 29 66 1 0 + 30 67 1 0 + 34 68 1 0 +M CHG 2 17 1 38 -1 +M END diff --git a/structures_3d/IOOMXAQUNPWDLL-UHFFFAOYSA-N.xyz b/structures_3d/IOOMXAQUNPWDLL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f7eaab6708ea8488f9237f59bf6de7da2902cf9f --- /dev/null +++ b/structures_3d/IOOMXAQUNPWDLL-UHFFFAOYSA-N.xyz @@ -0,0 +1,70 @@ +68 + +C 6.080194 -1.497253 -2.174692 +C 6.185903 -1.274514 -0.672868 +N 5.029383 -1.844781 0.031078 +C 5.201390 -3.212523 0.536545 +C 5.532182 -3.202220 2.022250 +C 3.818611 -1.164168 0.134118 +C 2.696859 -1.710309 0.778518 +C 1.482533 -1.014752 0.889554 +C 1.331988 0.271662 0.376175 +C 2.422796 0.827748 -0.289387 +C 3.633382 0.122798 -0.399851 +C 0.061278 1.008238 0.595037 +C -0.913370 0.349648 1.264961 +C -2.150145 0.970246 1.732777 +C -3.290027 0.263181 1.750517 +C -3.245177 -1.133147 1.204064 +N -4.262328 -1.710079 0.628237 +C -5.670564 -1.167375 0.672126 +C -6.027568 -0.378887 -0.571862 +C -4.102130 -2.977409 -0.178349 +C -4.428927 -4.188603 0.676725 +C -1.920434 -1.828708 1.393540 +C -0.803815 -1.090108 1.441391 +O 0.445386 -1.679097 1.506803 +C -0.241252 2.347923 0.036353 +C -1.113941 2.560433 -1.056516 +C -1.379268 3.863094 -1.511800 +C -0.774876 4.947784 -0.877663 +C 0.102542 4.756139 0.191584 +C 0.363515 3.461592 0.645835 +S -1.089533 6.598160 -1.434545 +O -1.828039 7.275594 -0.392078 +O -1.548142 6.557724 -2.805645 +O 0.378867 7.267199 -1.518170 +S -1.935807 1.195841 -1.960684 +O -0.992617 0.087211 -1.934044 +O -2.169618 1.768045 -3.280829 +O -3.142471 0.978072 -1.166349 +H 6.945751 -1.066839 -2.686004 +H 5.180539 -1.035139 -2.592310 +H 6.038886 -2.566686 -2.412316 +H 6.316271 -0.212249 -0.438098 +H 7.108094 -1.751884 -0.316958 +H 6.024604 -3.705940 0.007052 +H 4.325615 -3.835902 0.328621 +H 5.725339 -4.221454 2.372493 +H 4.709774 -2.796729 2.617667 +H 6.420805 -2.595911 2.227155 +H 2.728770 -2.703872 1.210214 +H 2.357739 1.812946 -0.743370 +H 4.431940 0.629167 -0.933304 +H -2.139821 2.013667 2.028880 +H -4.215734 0.746671 2.022997 +H -6.341249 -2.028970 0.771224 +H -5.803649 -0.574529 1.581053 +H -5.445776 0.540552 -0.649127 +H -7.083307 -0.087466 -0.530677 +H -5.883174 -0.968855 -1.485222 +H -3.083219 -3.026249 -0.576593 +H -4.775829 -2.918325 -1.038576 +H -5.480135 -4.188194 0.990494 +H -4.249451 -5.110801 0.112042 +H -3.814488 -4.231432 1.581576 +H -1.857265 -2.907715 1.424375 +H -2.058323 4.012078 -2.349171 +H 0.577250 5.605932 0.677098 +H 1.045699 3.323938 1.481519 +H 0.557585 7.445788 -2.467118 diff --git a/structures_3d/IOQPZZOEVPZRBK-UHFFFAOYSA-O.pdb b/structures_3d/IOQPZZOEVPZRBK-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..47de9d2203feadb48a587d3aaad2eab49189d286 --- /dev/null +++ b/structures_3d/IOQPZZOEVPZRBK-UHFFFAOYSA-O.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 -4.537 0.327 -0.463 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.084 -0.096 -0.318 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.135 1.084 -0.534 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.656 0.688 -0.507 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.191 0.177 0.859 1.00 0.00 C +HETATM 6 C6 UNL 1 1.328 -0.009 0.950 1.00 0.00 C +HETATM 7 C7 UNL 1 1.861 -1.097 0.012 1.00 0.00 C +HETATM 8 C8 UNL 1 3.329 -1.432 0.250 1.00 0.00 C +HETATM 9 N1 UNL 1 4.189 -0.268 -0.067 1.00 0.00 N1+ +HETATM 10 H1 UNL 1 -5.199 -0.529 -0.302 1.00 0.00 H +HETATM 11 H2 UNL 1 -4.733 0.724 -1.465 1.00 0.00 H +HETATM 12 H3 UNL 1 -4.796 1.099 0.269 1.00 0.00 H +HETATM 13 H4 UNL 1 -2.866 -0.887 -1.044 1.00 0.00 H +HETATM 14 H5 UNL 1 -2.941 -0.521 0.681 1.00 0.00 H +HETATM 15 H6 UNL 1 -2.349 1.542 -1.508 1.00 0.00 H +HETATM 16 H7 UNL 1 -2.324 1.854 0.224 1.00 0.00 H +HETATM 17 H8 UNL 1 -0.061 1.567 -0.783 1.00 0.00 H +HETATM 18 H9 UNL 1 -0.475 -0.072 -1.276 1.00 0.00 H +HETATM 19 H10 UNL 1 -0.683 -0.774 1.095 1.00 0.00 H +HETATM 20 H11 UNL 1 -0.495 0.892 1.633 1.00 0.00 H +HETATM 21 H12 UNL 1 1.578 -0.274 1.985 1.00 0.00 H +HETATM 22 H13 UNL 1 1.820 0.948 0.740 1.00 0.00 H +HETATM 23 H14 UNL 1 1.724 -0.793 -1.032 1.00 0.00 H +HETATM 24 H15 UNL 1 1.274 -2.013 0.156 1.00 0.00 H +HETATM 25 H16 UNL 1 3.527 -1.705 1.291 1.00 0.00 H +HETATM 26 H17 UNL 1 3.653 -2.247 -0.404 1.00 0.00 H +HETATM 27 H18 UNL 1 5.185 -0.513 0.018 1.00 0.00 H +HETATM 28 H19 UNL 1 4.019 0.522 0.568 1.00 0.00 H +HETATM 29 H20 UNL 1 4.038 0.065 -1.029 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 13 14 +CONECT 3 4 15 16 +CONECT 4 5 17 18 +CONECT 5 6 19 20 +CONECT 6 7 21 22 +CONECT 7 8 23 24 +CONECT 8 9 25 26 +CONECT 9 27 28 29 +END diff --git a/structures_3d/IOQPZZOEVPZRBK-UHFFFAOYSA-O.sdf b/structures_3d/IOQPZZOEVPZRBK-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1f1e8f7052ecd9f9165f7a9caa1ccee855ae7638 --- /dev/null +++ b/structures_3d/IOQPZZOEVPZRBK-UHFFFAOYSA-O.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + -4.5373 0.3275 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0836 -0.0960 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1353 1.0841 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6556 0.6876 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1909 0.1767 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3281 -0.0092 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8608 -1.0970 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3287 -1.4324 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1891 -0.2685 -0.0671 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1994 -0.5291 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7329 0.7235 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7958 1.0995 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8657 -0.8873 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9412 -0.5212 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3487 1.5419 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3235 1.8545 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0612 1.5674 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4747 -0.0720 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6825 -0.7740 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4946 0.8922 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5781 -0.2737 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8196 0.9475 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7239 -0.7926 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2742 -2.0126 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5267 -1.7046 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6527 -2.2470 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1846 -0.5135 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0185 0.5217 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0379 0.0650 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 9 27 1 0 + 9 28 1 0 + 9 29 1 0 +M CHG 1 9 1 +M END diff --git a/structures_3d/IOQPZZOEVPZRBK-UHFFFAOYSA-O.xyz b/structures_3d/IOQPZZOEVPZRBK-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9adc178bd2ba74516f5868f1bed3d7c7d14ae891 --- /dev/null +++ b/structures_3d/IOQPZZOEVPZRBK-UHFFFAOYSA-O.xyz @@ -0,0 +1,31 @@ +29 + +C -4.537348 0.327482 -0.463185 +C -3.083556 -0.095967 -0.317966 +C -2.135284 1.084098 -0.533815 +C -0.655628 0.687572 -0.507175 +C -0.190902 0.176658 0.859172 +C 1.328070 -0.009234 0.950318 +C 1.860817 -1.097048 0.012185 +C 3.328703 -1.432406 0.250362 +N 4.189078 -0.268483 -0.067145 +H -5.199360 -0.529070 -0.301884 +H -4.732879 0.723507 -1.464817 +H -4.795785 1.099488 0.268644 +H -2.865654 -0.887327 -1.044344 +H -2.941217 -0.521206 0.681207 +H -2.348662 1.541899 -1.507837 +H -2.323506 1.854472 0.223926 +H -0.061228 1.567391 -0.782713 +H -0.474684 -0.072044 -1.276163 +H -0.682534 -0.774029 1.094680 +H -0.494605 0.892197 1.633162 +H 1.578124 -0.273688 1.985197 +H 1.819570 0.947543 0.739618 +H 1.723933 -0.792628 -1.031983 +H 1.274184 -2.012588 0.155924 +H 3.526661 -1.704567 1.291296 +H 3.652705 -2.246976 -0.404154 +H 5.184571 -0.513459 0.017614 +H 4.018503 0.521734 0.568378 +H 4.037919 0.064982 -1.028501 diff --git a/structures_3d/IPDSUNXWZZKUIQ-UHFFFAOYSA-J.pdb b/structures_3d/IPDSUNXWZZKUIQ-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5aec422521e3f62a93789de62bd5be44e78e9b7f --- /dev/null +++ b/structures_3d/IPDSUNXWZZKUIQ-UHFFFAOYSA-J.pdb @@ -0,0 +1,125 @@ +HETATM 1 O1 UNL 1 0.558 0.071 1.353 1.00 0.00 O +HETATM 2 C1 UNL 1 1.877 -0.282 1.347 1.00 0.00 C +HETATM 3 C2 UNL 1 2.868 0.710 1.196 1.00 0.00 C +HETATM 4 C3 UNL 1 2.534 2.197 1.093 1.00 0.00 C +HETATM 5 C4 UNL 1 1.671 2.597 -0.095 1.00 0.00 C +HETATM 6 C5 UNL 1 2.247 2.682 -1.379 1.00 0.00 C +HETATM 7 C6 UNL 1 1.466 2.996 -2.498 1.00 0.00 C +HETATM 8 C7 UNL 1 0.083 3.157 -2.323 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.537 3.050 -1.059 1.00 0.00 C +HETATM 10 C9 UNL 1 0.288 2.844 0.052 1.00 0.00 C +HETATM 11 O2 UNL 1 -0.201 2.845 1.331 1.00 0.00 O +HETATM 12 C10 UNL 1 -2.047 3.199 -1.005 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.840 2.127 -0.268 1.00 0.00 C +HETATM 14 C12 UNL 1 -3.782 2.544 0.692 1.00 0.00 C +HETATM 15 C13 UNL 1 -4.607 1.636 1.375 1.00 0.00 C +HETATM 16 C14 UNL 1 -4.437 0.274 1.098 1.00 0.00 C +HETATM 17 C15 UNL 1 -3.501 -0.196 0.144 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.489 -1.698 -0.126 1.00 0.00 C +HETATM 19 C17 UNL 1 -2.167 -2.440 -0.132 1.00 0.00 C +HETATM 20 C18 UNL 1 -1.180 -2.262 0.843 1.00 0.00 C +HETATM 21 C19 UNL 1 0.062 -2.917 0.775 1.00 0.00 C +HETATM 22 C20 UNL 1 1.135 -2.694 1.828 1.00 0.00 C +HETATM 23 C21 UNL 1 2.190 -1.634 1.552 1.00 0.00 C +HETATM 24 C22 UNL 1 3.552 -1.987 1.620 1.00 0.00 C +HETATM 25 C23 UNL 1 4.575 -1.032 1.471 1.00 0.00 C +HETATM 26 C24 UNL 1 4.219 0.309 1.266 1.00 0.00 C +HETATM 27 C25 UNL 1 6.035 -1.443 1.498 1.00 0.00 C +HETATM 28 S1 UNL 1 6.680 -1.729 3.144 1.00 0.00 S +HETATM 29 O3 UNL 1 6.454 -0.484 3.872 1.00 0.00 O +HETATM 30 O4 UNL 1 8.099 -2.014 2.892 1.00 0.00 O +HETATM 31 O5 UNL 1 5.936 -2.890 3.641 1.00 0.00 O1- +HETATM 32 C26 UNL 1 0.269 -3.857 -0.255 1.00 0.00 C +HETATM 33 C27 UNL 1 -0.749 -4.152 -1.189 1.00 0.00 C +HETATM 34 C28 UNL 1 -1.942 -3.417 -1.119 1.00 0.00 C +HETATM 35 C29 UNL 1 -0.629 -5.373 -2.080 1.00 0.00 C +HETATM 36 S2 UNL 1 -0.814 -5.086 -3.834 1.00 0.00 S +HETATM 37 O6 UNL 1 -0.714 -6.443 -4.399 1.00 0.00 O +HETATM 38 O7 UNL 1 0.302 -4.212 -4.200 1.00 0.00 O +HETATM 39 O8 UNL 1 -2.147 -4.495 -4.003 1.00 0.00 O1- +HETATM 40 O9 UNL 1 -1.460 -1.451 1.907 1.00 0.00 O +HETATM 41 C30 UNL 1 -2.738 0.754 -0.556 1.00 0.00 C +HETATM 42 O10 UNL 1 -1.903 0.395 -1.575 1.00 0.00 O +HETATM 43 C31 UNL 1 -5.750 2.184 2.210 1.00 0.00 C +HETATM 44 S3 UNL 1 -6.067 1.398 3.779 1.00 0.00 S +HETATM 45 O11 UNL 1 -7.068 2.286 4.387 1.00 0.00 O +HETATM 46 O12 UNL 1 -4.784 1.404 4.476 1.00 0.00 O +HETATM 47 O13 UNL 1 -6.599 0.082 3.442 1.00 0.00 O1- +HETATM 48 C32 UNL 1 2.082 3.104 -3.881 1.00 0.00 C +HETATM 49 S4 UNL 1 2.449 4.807 -4.342 1.00 0.00 S +HETATM 50 O14 UNL 1 2.910 4.683 -5.732 1.00 0.00 O +HETATM 51 O15 UNL 1 3.506 5.224 -3.417 1.00 0.00 O +HETATM 52 O16 UNL 1 1.188 5.538 -4.218 1.00 0.00 O1- +HETATM 53 H1 UNL 1 0.384 0.465 0.476 1.00 0.00 H +HETATM 54 H2 UNL 1 3.464 2.783 1.046 1.00 0.00 H +HETATM 55 H3 UNL 1 2.075 2.505 2.039 1.00 0.00 H +HETATM 56 H4 UNL 1 3.314 2.502 -1.508 1.00 0.00 H +HETATM 57 H5 UNL 1 -0.527 3.364 -3.202 1.00 0.00 H +HETATM 58 H6 UNL 1 -1.170 2.733 1.317 1.00 0.00 H +HETATM 59 H7 UNL 1 -2.467 3.228 -2.021 1.00 0.00 H +HETATM 60 H8 UNL 1 -2.259 4.188 -0.567 1.00 0.00 H +HETATM 61 H9 UNL 1 -3.906 3.610 0.885 1.00 0.00 H +HETATM 62 H10 UNL 1 -5.068 -0.453 1.609 1.00 0.00 H +HETATM 63 H11 UNL 1 -3.974 -1.827 -1.099 1.00 0.00 H +HETATM 64 H12 UNL 1 -4.128 -2.214 0.595 1.00 0.00 H +HETATM 65 H13 UNL 1 0.681 -2.473 2.807 1.00 0.00 H +HETATM 66 H14 UNL 1 1.634 -3.661 1.994 1.00 0.00 H +HETATM 67 H15 UNL 1 3.840 -3.016 1.822 1.00 0.00 H +HETATM 68 H16 UNL 1 5.001 1.064 1.183 1.00 0.00 H +HETATM 69 H17 UNL 1 6.660 -0.671 1.051 1.00 0.00 H +HETATM 70 H18 UNL 1 6.182 -2.363 0.923 1.00 0.00 H +HETATM 71 H19 UNL 1 1.213 -4.399 -0.295 1.00 0.00 H +HETATM 72 H20 UNL 1 -2.739 -3.643 -1.832 1.00 0.00 H +HETATM 73 H21 UNL 1 -1.398 -6.101 -1.788 1.00 0.00 H +HETATM 74 H22 UNL 1 0.352 -5.847 -1.955 1.00 0.00 H +HETATM 75 H23 UNL 1 -0.763 -0.757 1.901 1.00 0.00 H +HETATM 76 H24 UNL 1 -1.654 -0.540 -1.485 1.00 0.00 H +HETATM 77 H25 UNL 1 -5.559 3.234 2.451 1.00 0.00 H +HETATM 78 H26 UNL 1 -6.682 2.142 1.635 1.00 0.00 H +HETATM 79 H27 UNL 1 1.393 2.702 -4.632 1.00 0.00 H +HETATM 80 H28 UNL 1 3.014 2.532 -3.953 1.00 0.00 H +CONECT 1 2 53 +CONECT 2 3 23 23 +CONECT 3 4 26 26 +CONECT 4 5 54 55 +CONECT 5 6 6 10 +CONECT 6 7 56 +CONECT 7 8 8 48 +CONECT 8 9 57 +CONECT 9 10 10 12 +CONECT 10 11 +CONECT 11 58 +CONECT 12 13 59 60 +CONECT 13 14 14 41 +CONECT 14 15 61 +CONECT 15 16 16 43 +CONECT 16 17 62 +CONECT 17 18 41 41 +CONECT 18 19 63 64 +CONECT 19 20 20 34 +CONECT 20 21 40 +CONECT 21 22 32 32 +CONECT 22 23 65 66 +CONECT 23 24 +CONECT 24 25 25 67 +CONECT 25 26 27 +CONECT 26 68 +CONECT 27 28 69 70 +CONECT 28 29 29 30 30 +CONECT 28 31 +CONECT 32 33 71 +CONECT 33 34 34 35 +CONECT 34 72 +CONECT 35 36 73 74 +CONECT 36 37 37 38 38 +CONECT 36 39 +CONECT 40 75 +CONECT 41 42 +CONECT 42 76 +CONECT 43 44 77 78 +CONECT 44 45 45 46 46 +CONECT 44 47 +CONECT 48 49 79 80 +CONECT 49 50 50 51 51 +CONECT 49 52 +END diff --git a/structures_3d/IPDSUNXWZZKUIQ-UHFFFAOYSA-J.sdf b/structures_3d/IPDSUNXWZZKUIQ-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e132aa105325b240137f2e8a02c4b9aa206efe94 --- /dev/null +++ b/structures_3d/IPDSUNXWZZKUIQ-UHFFFAOYSA-J.sdf @@ -0,0 +1,170 @@ + + RDKit 3D + + 80 84 0 0 0 0 0 0 0 0999 V2000 + 0.5579 0.0711 1.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8765 -0.2817 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8682 0.7103 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5343 2.1966 1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6712 2.5966 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2469 2.6815 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4661 2.9957 -2.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0827 3.1572 -2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5370 3.0499 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2880 2.8443 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2012 2.8451 1.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0466 3.1992 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8398 2.1275 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7821 2.5438 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6068 1.6362 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4372 0.2737 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5011 -0.1961 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4889 -1.6977 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1666 -2.4398 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1799 -2.2617 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0615 -2.9175 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1348 -2.6937 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1903 -1.6339 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5518 -1.9874 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5746 -1.0321 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2191 0.3089 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0346 -1.4433 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6804 -1.7290 3.1438 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4538 -0.4835 3.8717 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0986 -2.0135 2.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9363 -2.8897 3.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2686 -3.8568 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7489 -4.1516 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9417 -3.4169 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6293 -5.3732 -2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8141 -5.0862 -3.8344 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7137 -6.4434 -4.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3022 -4.2119 -4.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1466 -4.4946 -4.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4600 -1.4515 1.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7375 0.7540 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9029 0.3953 -1.5753 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7499 2.1837 2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0671 1.3977 3.7795 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0684 2.2863 4.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7844 1.4045 4.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5995 0.0817 3.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0824 3.1042 -3.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4494 4.8073 -4.3417 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9098 4.6830 -5.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5058 5.2236 -3.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1879 5.5380 -4.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3844 0.4653 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4643 2.7825 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0753 2.5050 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3137 2.5017 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5274 3.3643 -3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1696 2.7331 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4667 3.2283 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2586 4.1880 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9056 3.6100 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0675 -0.4526 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9735 -1.8265 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1276 -2.2135 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6814 -2.4725 2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6344 -3.6608 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8404 -3.0158 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0006 1.0640 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6599 -0.6711 1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1817 -2.3634 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2132 -4.3995 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7391 -3.6430 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3975 -6.1007 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3517 -5.8470 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7634 -0.7571 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6539 -0.5398 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5587 3.2342 2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6820 2.1424 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3932 2.7018 -4.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0145 2.5323 -3.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 25 27 1 0 + 27 28 1 0 + 28 29 2 0 + 28 30 2 0 + 28 31 1 0 + 21 32 2 0 + 32 33 1 0 + 33 34 2 0 + 33 35 1 0 + 35 36 1 0 + 36 37 2 0 + 36 38 2 0 + 36 39 1 0 + 20 40 1 0 + 17 41 2 0 + 41 42 1 0 + 15 43 1 0 + 43 44 1 0 + 44 45 2 0 + 44 46 2 0 + 44 47 1 0 + 7 48 1 0 + 48 49 1 0 + 49 50 2 0 + 49 51 2 0 + 49 52 1 0 + 23 2 2 0 + 26 3 2 0 + 10 5 1 0 + 41 13 1 0 + 34 19 1 0 + 1 53 1 0 + 4 54 1 0 + 4 55 1 0 + 6 56 1 0 + 8 57 1 0 + 11 58 1 0 + 12 59 1 0 + 12 60 1 0 + 14 61 1 0 + 16 62 1 0 + 18 63 1 0 + 18 64 1 0 + 22 65 1 0 + 22 66 1 0 + 24 67 1 0 + 26 68 1 0 + 27 69 1 0 + 27 70 1 0 + 32 71 1 0 + 34 72 1 0 + 35 73 1 0 + 35 74 1 0 + 40 75 1 0 + 42 76 1 0 + 43 77 1 0 + 43 78 1 0 + 48 79 1 0 + 48 80 1 0 +M CHG 4 31 -1 39 -1 47 -1 52 -1 +M END diff --git a/structures_3d/IPDSUNXWZZKUIQ-UHFFFAOYSA-J.xyz b/structures_3d/IPDSUNXWZZKUIQ-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..beaadff7553a785643f867307eed717ba8f66375 --- /dev/null +++ b/structures_3d/IPDSUNXWZZKUIQ-UHFFFAOYSA-J.xyz @@ -0,0 +1,82 @@ +80 + +O 0.557908 0.071131 1.352780 +C 1.876512 -0.281663 1.347360 +C 2.868156 0.710336 1.196477 +C 2.534312 2.196624 1.093271 +C 1.671226 2.596603 -0.095444 +C 2.246881 2.681530 -1.378964 +C 1.466087 2.995700 -2.497804 +C 0.082685 3.157218 -2.322579 +C -0.536983 3.049937 -1.058723 +C 0.287984 2.844304 0.052258 +O -0.201222 2.845090 1.330702 +C -2.046610 3.199221 -1.005013 +C -2.839762 2.127457 -0.268362 +C -3.782124 2.543809 0.691996 +C -4.606789 1.636175 1.374962 +C -4.437162 0.273709 1.097754 +C -3.501142 -0.196077 0.144323 +C -3.488865 -1.697692 -0.126056 +C -2.166625 -2.439753 -0.131543 +C -1.179922 -2.261704 0.843234 +C 0.061523 -2.917494 0.775433 +C 1.134803 -2.693652 1.828469 +C 2.190349 -1.633877 1.551636 +C 3.551761 -1.987398 1.619533 +C 4.574636 -1.032082 1.471498 +C 4.219109 0.308924 1.265570 +C 6.034555 -1.443350 1.498023 +S 6.680387 -1.729031 3.143845 +O 6.453785 -0.483509 3.871691 +O 8.098641 -2.013517 2.891521 +O 5.936271 -2.889656 3.641363 +C 0.268620 -3.856848 -0.254846 +C -0.748945 -4.151623 -1.188555 +C -1.941712 -3.416944 -1.119181 +C -0.629338 -5.373235 -2.079887 +S -0.814076 -5.086158 -3.834427 +O -0.713665 -6.443421 -4.399416 +O 0.302175 -4.211920 -4.199883 +O -2.146608 -4.494599 -4.002692 +O -1.460042 -1.451477 1.906894 +C -2.737538 0.753971 -0.555679 +O -1.902896 0.395274 -1.575327 +C -5.749934 2.183722 2.210228 +S -6.067132 1.397669 3.779483 +O -7.068376 2.286270 4.387376 +O -4.784403 1.404499 4.476202 +O -6.599482 0.081722 3.442343 +C 2.082430 3.104204 -3.880668 +S 2.449428 4.807316 -4.341716 +O 2.909764 4.683023 -5.732028 +O 3.505757 5.223646 -3.416966 +O 1.187914 5.537988 -4.217648 +H 0.384442 0.465287 0.475812 +H 3.464288 2.782546 1.045724 +H 2.075301 2.504961 2.039385 +H 3.313653 2.501681 -1.507530 +H -0.527415 3.364294 -3.201862 +H -1.169556 2.733081 1.316829 +H -2.466679 3.228349 -2.020507 +H -2.258557 4.188027 -0.566679 +H -3.905587 3.609965 0.885480 +H -5.067511 -0.452583 1.609422 +H -3.973523 -1.826529 -1.099375 +H -4.127579 -2.213526 0.595438 +H 0.681362 -2.472535 2.807406 +H 1.634354 -3.660784 1.993736 +H 3.840409 -3.015767 1.822281 +H 5.000569 1.064012 1.183083 +H 6.659948 -0.671107 1.050948 +H 6.181747 -2.363397 0.922894 +H 1.213194 -4.399491 -0.295229 +H -2.739075 -3.643044 -1.832463 +H -1.397536 -6.100681 -1.788430 +H 0.351723 -5.846979 -1.955464 +H -0.763405 -0.757125 1.901424 +H -1.653893 -0.539776 -1.485262 +H -5.558722 3.234238 2.450806 +H -6.682002 2.142352 1.634626 +H 1.393250 2.701834 -4.632328 +H 3.014492 2.532306 -3.952981 diff --git a/structures_3d/IQLQXLWUDUABAJ-UHFFFAOYSA-N.pdb b/structures_3d/IQLQXLWUDUABAJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e456c97f98abb66f4a623edbb0e45c51b82614ad --- /dev/null +++ b/structures_3d/IQLQXLWUDUABAJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,133 @@ +HETATM 1 O1 UNL 1 -5.249 1.077 1.529 1.00 0.00 O +HETATM 2 C1 UNL 1 -5.278 -0.030 1.009 1.00 0.00 C +HETATM 3 C2 UNL 1 -6.364 -0.975 1.406 1.00 0.00 C +HETATM 4 C3 UNL 1 -6.947 -1.864 0.486 1.00 0.00 C +HETATM 5 C4 UNL 1 -7.980 -2.715 0.890 1.00 0.00 C +HETATM 6 C5 UNL 1 -8.443 -2.665 2.206 1.00 0.00 C +HETATM 7 C6 UNL 1 -7.874 -1.774 3.121 1.00 0.00 C +HETATM 8 C7 UNL 1 -6.840 -0.926 2.720 1.00 0.00 C +HETATM 9 N1 UNL 1 -4.393 -0.539 0.074 1.00 0.00 N +HETATM 10 C8 UNL 1 -3.282 0.111 -0.506 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.543 -0.627 -1.432 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.399 -0.094 -2.048 1.00 0.00 C +HETATM 13 C11 UNL 1 -0.521 -0.999 -2.886 1.00 0.00 C +HETATM 14 C12 UNL 1 0.140 -2.074 -2.044 1.00 0.00 C +HETATM 15 C13 UNL 1 -0.340 -3.386 -2.149 1.00 0.00 C +HETATM 16 C14 UNL 1 0.191 -4.392 -1.341 1.00 0.00 C +HETATM 17 C15 UNL 1 1.191 -4.104 -0.408 1.00 0.00 C +HETATM 18 C16 UNL 1 1.697 -2.793 -0.272 1.00 0.00 C +HETATM 19 C17 UNL 1 1.175 -1.796 -1.122 1.00 0.00 C +HETATM 20 O2 UNL 1 1.726 -0.549 -1.068 1.00 0.00 O +HETATM 21 C18 UNL 1 2.729 -2.594 0.834 1.00 0.00 C +HETATM 22 C19 UNL 1 3.463 -1.276 0.962 1.00 0.00 C +HETATM 23 C20 UNL 1 4.748 -1.176 0.399 1.00 0.00 C +HETATM 24 C21 UNL 1 5.456 0.027 0.459 1.00 0.00 C +HETATM 25 C22 UNL 1 4.909 1.150 1.082 1.00 0.00 C +HETATM 26 C23 UNL 1 3.621 1.086 1.640 1.00 0.00 C +HETATM 27 C24 UNL 1 2.988 2.352 2.191 1.00 0.00 C +HETATM 28 C25 UNL 1 2.216 3.118 1.138 1.00 0.00 C +HETATM 29 C26 UNL 1 0.834 2.938 0.922 1.00 0.00 C +HETATM 30 C27 UNL 1 0.155 3.609 -0.109 1.00 0.00 C +HETATM 31 C28 UNL 1 -1.317 3.379 -0.382 1.00 0.00 C +HETATM 32 C29 UNL 1 -1.732 1.978 -0.795 1.00 0.00 C +HETATM 33 C30 UNL 1 -2.871 1.409 -0.192 1.00 0.00 C +HETATM 34 C31 UNL 1 -1.046 1.229 -1.760 1.00 0.00 C +HETATM 35 O3 UNL 1 0.032 1.793 -2.383 1.00 0.00 O +HETATM 36 C32 UNL 1 0.880 4.483 -0.935 1.00 0.00 C +HETATM 37 C33 UNL 1 2.250 4.668 -0.728 1.00 0.00 C +HETATM 38 C34 UNL 1 2.917 3.996 0.297 1.00 0.00 C +HETATM 39 S1 UNL 1 3.192 5.707 -1.801 1.00 0.00 S +HETATM 40 O4 UNL 1 2.310 6.286 -2.795 1.00 0.00 O +HETATM 41 O5 UNL 1 4.381 4.984 -2.182 1.00 0.00 O +HETATM 42 O6 UNL 1 3.645 6.942 -0.868 1.00 0.00 O +HETATM 43 O7 UNL 1 0.112 2.083 1.709 1.00 0.00 O +HETATM 44 C35 UNL 1 2.918 -0.132 1.584 1.00 0.00 C +HETATM 45 O8 UNL 1 1.656 -0.135 2.126 1.00 0.00 O +HETATM 46 S2 UNL 1 7.069 0.099 -0.268 1.00 0.00 S +HETATM 47 O9 UNL 1 7.773 -1.112 0.104 1.00 0.00 O +HETATM 48 O10 UNL 1 6.916 0.491 -1.648 1.00 0.00 O +HETATM 49 O11 UNL 1 7.842 1.280 0.512 1.00 0.00 O +HETATM 50 S3 UNL 1 -0.428 -6.043 -1.534 1.00 0.00 S +HETATM 51 O12 UNL 1 0.120 -6.882 -0.493 1.00 0.00 O +HETATM 52 O13 UNL 1 -0.321 -6.396 -2.933 1.00 0.00 O +HETATM 53 O14 UNL 1 -2.001 -5.920 -1.188 1.00 0.00 O +HETATM 54 H1 UNL 1 -6.632 -1.883 -0.558 1.00 0.00 H +HETATM 55 H2 UNL 1 -8.449 -3.390 0.172 1.00 0.00 H +HETATM 56 H3 UNL 1 -9.263 -3.308 2.522 1.00 0.00 H +HETATM 57 H4 UNL 1 -8.253 -1.721 4.140 1.00 0.00 H +HETATM 58 H5 UNL 1 -6.404 -0.218 3.432 1.00 0.00 H +HETATM 59 H6 UNL 1 -4.497 -1.514 -0.161 1.00 0.00 H +HETATM 60 H7 UNL 1 -2.822 -1.657 -1.648 1.00 0.00 H +HETATM 61 H8 UNL 1 -1.145 -1.445 -3.672 1.00 0.00 H +HETATM 62 H9 UNL 1 0.257 -0.448 -3.426 1.00 0.00 H +HETATM 63 H10 UNL 1 -1.124 -3.632 -2.865 1.00 0.00 H +HETATM 64 H11 UNL 1 1.583 -4.900 0.224 1.00 0.00 H +HETATM 65 H12 UNL 1 1.094 0.146 -1.333 1.00 0.00 H +HETATM 66 H13 UNL 1 2.237 -2.803 1.793 1.00 0.00 H +HETATM 67 H14 UNL 1 3.476 -3.392 0.729 1.00 0.00 H +HETATM 68 H15 UNL 1 5.193 -2.037 -0.097 1.00 0.00 H +HETATM 69 H16 UNL 1 5.467 2.083 1.098 1.00 0.00 H +HETATM 70 H17 UNL 1 2.348 2.129 3.052 1.00 0.00 H +HETATM 71 H18 UNL 1 3.772 3.000 2.612 1.00 0.00 H +HETATM 72 H19 UNL 1 -1.656 4.062 -1.169 1.00 0.00 H +HETATM 73 H20 UNL 1 -1.857 3.686 0.523 1.00 0.00 H +HETATM 74 H21 UNL 1 -3.417 1.995 0.544 1.00 0.00 H +HETATM 75 H22 UNL 1 -0.041 1.614 -3.343 1.00 0.00 H +HETATM 76 H23 UNL 1 0.379 4.996 -1.753 1.00 0.00 H +HETATM 77 H24 UNL 1 3.990 4.141 0.423 1.00 0.00 H +HETATM 78 H25 UNL 1 3.333 7.760 -1.304 1.00 0.00 H +HETATM 79 H26 UNL 1 0.687 1.323 1.927 1.00 0.00 H +HETATM 80 H27 UNL 1 1.265 -1.020 2.016 1.00 0.00 H +HETATM 81 H28 UNL 1 8.677 0.895 0.858 1.00 0.00 H +HETATM 82 H29 UNL 1 -2.276 -6.770 -0.787 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 9 +CONECT 3 4 4 8 +CONECT 4 5 54 +CONECT 5 6 6 55 +CONECT 6 7 56 +CONECT 7 8 8 57 +CONECT 8 58 +CONECT 9 10 59 +CONECT 10 11 11 33 +CONECT 11 12 60 +CONECT 12 13 34 34 +CONECT 13 14 61 62 +CONECT 14 15 15 19 +CONECT 15 16 63 +CONECT 16 17 17 50 +CONECT 17 18 64 +CONECT 18 19 19 21 +CONECT 19 20 +CONECT 20 65 +CONECT 21 22 66 67 +CONECT 22 23 23 44 +CONECT 23 24 68 +CONECT 24 25 25 46 +CONECT 25 26 69 +CONECT 26 27 44 44 +CONECT 27 28 70 71 +CONECT 28 29 29 38 +CONECT 29 30 43 +CONECT 30 31 36 36 +CONECT 31 32 72 73 +CONECT 32 33 33 34 +CONECT 33 74 +CONECT 34 35 +CONECT 35 75 +CONECT 36 37 76 +CONECT 37 38 38 39 +CONECT 38 77 +CONECT 39 40 40 41 41 +CONECT 39 42 +CONECT 42 78 +CONECT 43 79 +CONECT 44 45 +CONECT 45 80 +CONECT 46 47 47 48 48 +CONECT 46 49 +CONECT 49 81 +CONECT 50 51 51 52 52 +CONECT 50 53 +CONECT 53 82 +END diff --git a/structures_3d/IQLQXLWUDUABAJ-UHFFFAOYSA-N.sdf b/structures_3d/IQLQXLWUDUABAJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2c4373c015dc504b1418a71e68b11fb63f482ecf --- /dev/null +++ b/structures_3d/IQLQXLWUDUABAJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,174 @@ + + RDKit 3D + + 82 87 0 0 0 0 0 0 0 0999 V2000 + -5.2492 1.0773 1.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2783 -0.0298 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3637 -0.9749 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9468 -1.8636 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9799 -2.7153 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4426 -2.6651 2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8739 -1.7737 3.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8400 -0.9259 2.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3929 -0.5387 0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2822 0.1114 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5428 -0.6270 -1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3994 -0.0937 -2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5212 -0.9990 -2.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1403 -2.0742 -2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3403 -3.3865 -2.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1905 -4.3915 -1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1911 -4.1036 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6966 -2.7932 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1746 -1.7961 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7261 -0.5486 -1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7293 -2.5945 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4629 -1.2756 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7475 -1.1763 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4563 0.0266 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9086 1.1497 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6206 1.0861 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9882 2.3515 2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2158 3.1178 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8338 2.9381 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1547 3.6090 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3175 3.3794 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7316 1.9776 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8706 1.4085 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0458 1.2294 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0317 1.7930 -2.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8795 4.4832 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2496 4.6680 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9166 3.9959 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1920 5.7071 -1.8012 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3099 6.2865 -2.7952 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3810 4.9839 -2.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6451 6.9421 -0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1118 2.0830 1.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9175 -0.1325 1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6561 -0.1352 2.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0690 0.0986 -0.2682 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7729 -1.1121 0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9163 0.4909 -1.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8417 1.2803 0.5125 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4277 -6.0434 -1.5344 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1199 -6.8821 -0.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3212 -6.3964 -2.9334 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0005 -5.9201 -1.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6324 -1.8828 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4491 -3.3903 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2627 -3.3076 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2531 -1.7205 4.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4036 -0.2181 3.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4965 -1.5138 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8218 -1.6570 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1449 -1.4453 -3.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2565 -0.4482 -3.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1244 -3.6316 -2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5826 -4.9001 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0937 0.1461 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2366 -2.8031 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4761 -3.3924 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1925 -2.0370 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4666 2.0834 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3479 2.1290 3.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7717 2.9998 2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6561 4.0617 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8567 3.6861 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4166 1.9953 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0414 1.6143 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3792 4.9958 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9904 4.1412 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3331 7.7604 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6870 1.3228 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2655 -1.0201 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6765 0.8954 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2762 -6.7700 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 2 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 34 35 1 0 + 30 36 2 0 + 36 37 1 0 + 37 38 2 0 + 37 39 1 0 + 39 40 2 0 + 39 41 2 0 + 39 42 1 0 + 29 43 1 0 + 26 44 2 0 + 44 45 1 0 + 24 46 1 0 + 46 47 2 0 + 46 48 2 0 + 46 49 1 0 + 16 50 1 0 + 50 51 2 0 + 50 52 2 0 + 50 53 1 0 + 8 3 1 0 + 33 10 1 0 + 34 12 2 0 + 19 14 1 0 + 44 22 1 0 + 38 28 1 0 + 4 54 1 0 + 5 55 1 0 + 6 56 1 0 + 7 57 1 0 + 8 58 1 0 + 9 59 1 0 + 11 60 1 0 + 13 61 1 0 + 13 62 1 0 + 15 63 1 0 + 17 64 1 0 + 20 65 1 0 + 21 66 1 0 + 21 67 1 0 + 23 68 1 0 + 25 69 1 0 + 27 70 1 0 + 27 71 1 0 + 31 72 1 0 + 31 73 1 0 + 33 74 1 0 + 35 75 1 0 + 36 76 1 0 + 38 77 1 0 + 42 78 1 0 + 43 79 1 0 + 45 80 1 0 + 49 81 1 0 + 53 82 1 0 +M END diff --git a/structures_3d/IQLQXLWUDUABAJ-UHFFFAOYSA-N.xyz b/structures_3d/IQLQXLWUDUABAJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9bb41242ff4a70641e8ff673a721aa18e71b5400 --- /dev/null +++ b/structures_3d/IQLQXLWUDUABAJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,84 @@ +82 + +O -5.249153 1.077311 1.528916 +C -5.278349 -0.029824 1.008928 +C -6.363682 -0.974882 1.406375 +C -6.946815 -1.863615 0.485870 +C -7.979921 -2.715327 0.890223 +C -8.442637 -2.665082 2.205649 +C -7.873856 -1.773726 3.120980 +C -6.839969 -0.925862 2.720424 +N -4.392868 -0.538656 0.073580 +C -3.282159 0.111439 -0.506155 +C -2.542798 -0.626991 -1.432490 +C -1.399377 -0.093682 -2.048216 +C -0.521165 -0.998995 -2.885703 +C 0.140342 -2.074247 -2.043621 +C -0.340256 -3.386494 -2.149346 +C 0.190502 -4.391519 -1.341163 +C 1.191061 -4.103600 -0.407662 +C 1.696639 -2.793165 -0.272260 +C 1.174572 -1.796093 -1.121947 +O 1.726150 -0.548574 -1.068007 +C 2.729337 -2.594457 0.833912 +C 3.462915 -1.275578 0.962417 +C 4.747522 -1.176262 0.399483 +C 5.456335 0.026599 0.459162 +C 4.908582 1.149665 1.082478 +C 3.620584 1.086057 1.640071 +C 2.988206 2.351516 2.191307 +C 2.215847 3.117806 1.137988 +C 0.833763 2.938092 0.922427 +C 0.154650 3.609011 -0.108627 +C -1.317479 3.379411 -0.382090 +C -1.731557 1.977585 -0.794542 +C -2.870570 1.408527 -0.192054 +C -1.045802 1.229430 -1.759692 +O 0.031662 1.793043 -2.382680 +C 0.879533 4.483169 -0.934554 +C 2.249625 4.667952 -0.728282 +C 2.916600 3.995886 0.297371 +S 3.192048 5.707118 -1.801207 +O 2.309888 6.286459 -2.795156 +O 4.380998 4.983876 -2.181865 +O 3.645115 6.942085 -0.868229 +O 0.111825 2.083005 1.708970 +C 2.917524 -0.132453 1.583749 +O 1.656050 -0.135187 2.125617 +S 7.068985 0.098613 -0.268159 +O 7.772908 -1.112072 0.104342 +O 6.916316 0.490936 -1.648259 +O 7.841651 1.280311 0.512451 +S -0.427667 -6.043352 -1.534380 +O 0.119940 -6.882146 -0.493414 +O -0.321235 -6.396354 -2.933446 +O -2.000509 -5.920078 -1.188287 +H -6.632449 -1.882813 -0.557891 +H -8.449111 -3.390319 0.171906 +H -9.262728 -3.307572 2.521974 +H -8.253112 -1.720535 4.139876 +H -6.403592 -0.218132 3.431893 +H -4.496505 -1.513763 -0.161262 +H -2.821818 -1.656957 -1.648028 +H -1.144896 -1.445273 -3.671539 +H 0.256501 -0.448232 -3.425934 +H -1.124416 -3.631626 -2.864619 +H 1.582650 -4.900076 0.224197 +H 1.093680 0.146088 -1.333036 +H 2.236570 -2.803126 1.792923 +H 3.476142 -3.392372 0.728899 +H 5.192538 -2.036967 -0.097113 +H 5.466569 2.083432 1.098222 +H 2.347876 2.129018 3.051718 +H 3.771651 2.999794 2.612130 +H -1.656135 4.061680 -1.168639 +H -1.856732 3.686139 0.523451 +H -3.416574 1.995262 0.543660 +H -0.041362 1.614315 -3.342749 +H 0.379189 4.995754 -1.753243 +H 3.990401 4.141186 0.423016 +H 3.333067 7.760403 -1.304200 +H 0.686978 1.322811 1.926524 +H 1.265457 -1.020082 2.016283 +H 8.676522 0.895357 0.858150 +H -2.276209 -6.770030 -0.786841 diff --git a/structures_3d/IRPKBYJYVJOQHQ-UHFFFAOYSA-M.pdb b/structures_3d/IRPKBYJYVJOQHQ-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8e3e504973ce5ffd9fd99eacebcf9b6f99ae3eb3 --- /dev/null +++ b/structures_3d/IRPKBYJYVJOQHQ-UHFFFAOYSA-M.pdb @@ -0,0 +1,123 @@ +HETATM 1 C1 UNL 1 -2.856 -2.708 -0.274 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.397 -2.334 -1.578 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.879 -0.989 -1.912 1.00 0.00 C +HETATM 4 N1 UNL 1 -4.927 -0.391 -1.154 1.00 0.00 N +HETATM 5 C4 UNL 1 -6.327 -0.312 -1.544 1.00 0.00 C +HETATM 6 C5 UNL 1 -6.977 -0.621 -2.741 1.00 0.00 C +HETATM 7 C6 UNL 1 -8.324 -0.376 -2.919 1.00 0.00 C +HETATM 8 C7 UNL 1 -9.062 0.185 -1.899 1.00 0.00 C +HETATM 9 C8 UNL 1 -8.452 0.500 -0.704 1.00 0.00 C +HETATM 10 C9 UNL 1 -7.085 0.237 -0.558 1.00 0.00 C +HETATM 11 C10 UNL 1 -6.277 0.406 0.663 1.00 0.00 C +HETATM 12 C11 UNL 1 -4.904 0.176 0.143 1.00 0.00 C +HETATM 13 C12 UNL 1 -3.826 0.527 0.786 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.464 0.411 0.307 1.00 0.00 C +HETATM 15 C14 UNL 1 -1.447 0.834 1.078 1.00 0.00 C +HETATM 16 C15 UNL 1 -1.735 1.417 2.404 1.00 0.00 C +HETATM 17 C16 UNL 1 -0.499 2.298 2.716 1.00 0.00 C +HETATM 18 C17 UNL 1 0.636 1.310 2.826 1.00 0.00 C +HETATM 19 C18 UNL 1 0.983 0.914 1.394 1.00 0.00 C +HETATM 20 C19 UNL 1 -0.047 0.706 0.626 1.00 0.00 C +HETATM 21 CL1 UNL 1 0.191 0.265 -1.037 1.00 0.00 CL +HETATM 22 C20 UNL 1 2.379 0.810 1.107 1.00 0.00 C +HETATM 23 C21 UNL 1 3.004 0.487 0.021 1.00 0.00 C +HETATM 24 C22 UNL 1 4.480 0.434 -0.094 1.00 0.00 C +HETATM 25 N2 UNL 1 5.166 0.107 -1.147 1.00 0.00 N1+ +HETATM 26 C23 UNL 1 4.530 -0.265 -2.389 1.00 0.00 C +HETATM 27 C24 UNL 1 4.332 -1.739 -2.560 1.00 0.00 C +HETATM 28 C25 UNL 1 5.620 -2.506 -2.526 1.00 0.00 C +HETATM 29 C26 UNL 1 6.558 0.148 -0.863 1.00 0.00 C +HETATM 30 C27 UNL 1 6.752 0.517 0.434 1.00 0.00 C +HETATM 31 C28 UNL 1 5.409 0.749 1.039 1.00 0.00 C +HETATM 32 C29 UNL 1 5.184 -0.279 2.128 1.00 0.00 C +HETATM 33 C30 UNL 1 5.271 2.164 1.537 1.00 0.00 C +HETATM 34 C31 UNL 1 7.987 0.653 1.020 1.00 0.00 C +HETATM 35 C32 UNL 1 9.129 0.411 0.291 1.00 0.00 C +HETATM 36 C33 UNL 1 8.978 0.030 -1.047 1.00 0.00 C +HETATM 37 C34 UNL 1 7.712 -0.099 -1.611 1.00 0.00 C +HETATM 38 C35 UNL 1 -6.568 -0.671 1.685 1.00 0.00 C +HETATM 39 C36 UNL 1 -6.416 1.769 1.289 1.00 0.00 C +HETATM 40 I1 UNL 1 0.000 0.000 0.000 1.00 0.00 I1- +HETATM 41 H1 UNL 1 -1.738 -2.532 -0.277 1.00 0.00 H +HETATM 42 H2 UNL 1 -2.899 -3.836 -0.143 1.00 0.00 H +HETATM 43 H3 UNL 1 -3.352 -2.326 0.615 1.00 0.00 H +HETATM 44 H4 UNL 1 -4.176 -3.140 -1.834 1.00 0.00 H +HETATM 45 H5 UNL 1 -2.605 -2.581 -2.373 1.00 0.00 H +HETATM 46 H6 UNL 1 -4.397 -1.178 -2.943 1.00 0.00 H +HETATM 47 H7 UNL 1 -3.118 -0.265 -2.338 1.00 0.00 H +HETATM 48 H8 UNL 1 -6.433 -1.078 -3.570 1.00 0.00 H +HETATM 49 H9 UNL 1 -8.824 -0.616 -3.846 1.00 0.00 H +HETATM 50 H10 UNL 1 -10.117 0.352 -2.090 1.00 0.00 H +HETATM 51 H11 UNL 1 -9.019 0.937 0.105 1.00 0.00 H +HETATM 52 H12 UNL 1 -3.985 0.942 1.789 1.00 0.00 H +HETATM 53 H13 UNL 1 -2.134 0.017 -0.621 1.00 0.00 H +HETATM 54 H14 UNL 1 -1.685 0.617 3.191 1.00 0.00 H +HETATM 55 H15 UNL 1 -2.622 2.045 2.485 1.00 0.00 H +HETATM 56 H16 UNL 1 -0.296 2.916 1.802 1.00 0.00 H +HETATM 57 H17 UNL 1 -0.653 2.931 3.587 1.00 0.00 H +HETATM 58 H18 UNL 1 0.399 0.384 3.365 1.00 0.00 H +HETATM 59 H19 UNL 1 1.525 1.769 3.316 1.00 0.00 H +HETATM 60 H20 UNL 1 3.058 1.039 1.962 1.00 0.00 H +HETATM 61 H21 UNL 1 2.460 0.238 -0.852 1.00 0.00 H +HETATM 62 H22 UNL 1 3.555 0.251 -2.551 1.00 0.00 H +HETATM 63 H23 UNL 1 5.164 0.122 -3.250 1.00 0.00 H +HETATM 64 H24 UNL 1 3.673 -2.074 -1.729 1.00 0.00 H +HETATM 65 H25 UNL 1 3.859 -1.924 -3.551 1.00 0.00 H +HETATM 66 H26 UNL 1 6.338 -2.199 -3.302 1.00 0.00 H +HETATM 67 H27 UNL 1 5.403 -3.607 -2.730 1.00 0.00 H +HETATM 68 H28 UNL 1 6.151 -2.443 -1.543 1.00 0.00 H +HETATM 69 H29 UNL 1 6.100 -0.941 2.204 1.00 0.00 H +HETATM 70 H30 UNL 1 4.364 -0.982 1.907 1.00 0.00 H +HETATM 71 H31 UNL 1 4.979 0.218 3.096 1.00 0.00 H +HETATM 72 H32 UNL 1 5.044 2.132 2.628 1.00 0.00 H +HETATM 73 H33 UNL 1 4.476 2.659 0.963 1.00 0.00 H +HETATM 74 H34 UNL 1 6.268 2.660 1.375 1.00 0.00 H +HETATM 75 H35 UNL 1 8.064 0.952 2.055 1.00 0.00 H +HETATM 76 H36 UNL 1 10.104 0.516 0.748 1.00 0.00 H +HETATM 77 H37 UNL 1 9.829 -0.180 -1.681 1.00 0.00 H +HETATM 78 H38 UNL 1 7.626 -0.383 -2.628 1.00 0.00 H +HETATM 79 H39 UNL 1 -7.408 -0.330 2.341 1.00 0.00 H +HETATM 80 H40 UNL 1 -6.818 -1.599 1.172 1.00 0.00 H +HETATM 81 H41 UNL 1 -5.639 -0.844 2.253 1.00 0.00 H +HETATM 82 H42 UNL 1 -6.127 1.659 2.362 1.00 0.00 H +HETATM 83 H43 UNL 1 -5.754 2.482 0.740 1.00 0.00 H +HETATM 84 H44 UNL 1 -7.474 2.047 1.284 1.00 0.00 H +CONECT 1 2 41 42 43 +CONECT 2 3 44 45 +CONECT 3 4 46 47 +CONECT 4 5 12 +CONECT 5 6 6 10 +CONECT 6 7 48 +CONECT 7 8 8 49 +CONECT 8 9 50 +CONECT 9 10 10 51 +CONECT 10 11 +CONECT 11 12 38 39 +CONECT 12 13 13 +CONECT 13 14 52 +CONECT 14 15 15 53 +CONECT 15 16 20 +CONECT 16 17 54 55 +CONECT 17 18 56 57 +CONECT 18 19 58 59 +CONECT 19 20 20 22 +CONECT 20 21 +CONECT 22 23 23 60 +CONECT 23 24 61 +CONECT 24 25 25 31 +CONECT 25 26 29 +CONECT 26 27 62 63 +CONECT 27 28 64 65 +CONECT 28 66 67 68 +CONECT 29 30 37 37 +CONECT 30 31 34 34 +CONECT 31 32 33 +CONECT 32 69 70 71 +CONECT 33 72 73 74 +CONECT 34 35 75 +CONECT 35 36 36 76 +CONECT 36 37 77 +CONECT 37 78 +CONECT 38 79 80 81 +CONECT 39 82 83 84 +END diff --git a/structures_3d/IRPKBYJYVJOQHQ-UHFFFAOYSA-M.sdf b/structures_3d/IRPKBYJYVJOQHQ-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4154d065456bafe10590987434922bad7c798c05 --- /dev/null +++ b/structures_3d/IRPKBYJYVJOQHQ-UHFFFAOYSA-M.sdf @@ -0,0 +1,177 @@ + + RDKit 3D + + 84 87 0 0 0 0 0 0 0 0999 V2000 + -2.8556 -2.7083 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3970 -2.3337 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8788 -0.9890 -1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9266 -0.3912 -1.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3268 -0.3121 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9765 -0.6207 -2.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3237 -0.3760 -2.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0617 0.1849 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4518 0.4996 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0848 0.2371 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2767 0.4062 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9036 0.1760 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8264 0.5275 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4641 0.4110 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4472 0.8337 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7349 1.4169 2.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4995 2.2984 2.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6362 1.3096 2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9830 0.9136 1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0467 0.7060 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1906 0.2655 -1.0370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3786 0.8105 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0037 0.4872 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4799 0.4339 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1660 0.1068 -1.1466 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5296 -0.2648 -2.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3323 -1.7388 -2.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6195 -2.5064 -2.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5584 0.1480 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7525 0.5172 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4089 0.7486 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1841 -0.2789 2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2708 2.1635 1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9869 0.6531 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1293 0.4109 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9785 0.0299 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7119 -0.0991 -1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5680 -0.6714 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4162 1.7695 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7379 -2.5318 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8987 -3.8359 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3520 -2.3264 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1757 -3.1404 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6053 -2.5806 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3968 -1.1783 -2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1185 -0.2651 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4332 -1.0783 -3.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8244 -0.6160 -3.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1167 0.3524 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0185 0.9372 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9849 0.9415 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1339 0.0165 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6854 0.6173 3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6222 2.0446 2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2964 2.9164 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6534 2.9307 3.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3994 0.3836 3.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5250 1.7692 3.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0582 1.0393 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4595 0.2381 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5553 0.2510 -2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1642 0.1220 -3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6730 -2.0738 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8593 -1.9243 -3.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3382 -2.1987 -3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4034 -3.6075 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1513 -2.4428 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1005 -0.9407 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3638 -0.9823 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9789 0.2179 3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0439 2.1324 2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4762 2.6594 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2678 2.6596 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0638 0.9519 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1036 0.5157 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8287 -0.1797 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6261 -0.3833 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4081 -0.3298 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8179 -1.5990 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6390 -0.8437 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1271 1.6587 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7543 2.4820 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4735 2.0465 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 19 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 25 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 31 33 1 0 + 30 34 2 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 11 38 1 0 + 11 39 1 0 + 12 4 1 0 + 20 15 1 0 + 31 24 1 0 + 10 5 1 0 + 37 29 2 0 + 1 41 1 0 + 1 42 1 0 + 1 43 1 0 + 2 44 1 0 + 2 45 1 0 + 3 46 1 0 + 3 47 1 0 + 6 48 1 0 + 7 49 1 0 + 8 50 1 0 + 9 51 1 0 + 13 52 1 0 + 14 53 1 0 + 16 54 1 0 + 16 55 1 0 + 17 56 1 0 + 17 57 1 0 + 18 58 1 0 + 18 59 1 0 + 22 60 1 0 + 23 61 1 0 + 26 62 1 0 + 26 63 1 0 + 27 64 1 0 + 27 65 1 0 + 28 66 1 0 + 28 67 1 0 + 28 68 1 0 + 32 69 1 0 + 32 70 1 0 + 32 71 1 0 + 33 72 1 0 + 33 73 1 0 + 33 74 1 0 + 34 75 1 0 + 35 76 1 0 + 36 77 1 0 + 37 78 1 0 + 38 79 1 0 + 38 80 1 0 + 38 81 1 0 + 39 82 1 0 + 39 83 1 0 + 39 84 1 0 +M CHG 2 25 1 40 -1 +M END diff --git a/structures_3d/IRPKBYJYVJOQHQ-UHFFFAOYSA-M.xyz b/structures_3d/IRPKBYJYVJOQHQ-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9cc5f97a3663671f6605f7988fea02336a927213 --- /dev/null +++ b/structures_3d/IRPKBYJYVJOQHQ-UHFFFAOYSA-M.xyz @@ -0,0 +1,86 @@ +84 + +C -2.855600 -2.708338 -0.273721 +C -3.397007 -2.333744 -1.577615 +C -3.878819 -0.988984 -1.911979 +N -4.926580 -0.391174 -1.153970 +C -6.326770 -0.312132 -1.543677 +C -6.976508 -0.620663 -2.740576 +C -8.323742 -0.376016 -2.919124 +C -9.061678 0.184950 -1.899174 +C -8.451833 0.499557 -0.703932 +C -7.084801 0.237059 -0.558413 +C -6.276734 0.406178 0.663091 +C -4.903623 0.176049 0.143054 +C -3.826396 0.527488 0.786277 +C -2.464149 0.411013 0.306647 +C -1.447207 0.833742 1.078428 +C -1.734880 1.416914 2.404364 +C -0.499478 2.298375 2.716290 +C 0.636200 1.309560 2.826056 +C 0.982964 0.913560 1.393929 +C -0.046705 0.706014 0.626026 +Cl 0.190631 0.265479 -1.036991 +C 2.378643 0.810485 1.106790 +C 3.003733 0.487242 0.020882 +C 4.479899 0.433881 -0.093673 +N 5.166005 0.106768 -1.146641 +C 4.529646 -0.264790 -2.389252 +C 4.332315 -1.738839 -2.559676 +C 5.619530 -2.506400 -2.525761 +C 6.558351 0.147989 -0.863013 +C 6.752486 0.517211 0.433778 +C 5.408900 0.748560 1.039284 +C 5.184134 -0.278866 2.127834 +C 5.270766 2.163510 1.537314 +C 7.986895 0.653104 1.020037 +C 9.129291 0.410917 0.290760 +C 8.978457 0.029899 -1.046976 +C 7.711893 -0.099139 -1.610537 +C -6.568043 -0.671375 1.684684 +C -6.416215 1.769474 1.289022 +I 0.000000 0.000000 0.000000 +H -1.737932 -2.531790 -0.276846 +H -2.898736 -3.835870 -0.143276 +H -3.352027 -2.326370 0.615099 +H -4.175746 -3.140435 -1.833865 +H -2.605290 -2.580638 -2.372844 +H -4.396810 -1.178266 -2.943225 +H -3.118454 -0.265138 -2.337976 +H -6.433179 -1.078269 -3.570097 +H -8.824354 -0.616008 -3.846265 +H -10.116655 0.352378 -2.090193 +H -9.018548 0.937181 0.105017 +H -3.984924 0.941516 1.789136 +H -2.133915 0.016538 -0.621092 +H -1.685361 0.617311 3.191391 +H -2.622215 2.044561 2.485079 +H -0.296384 2.916397 1.801756 +H -0.653432 2.930672 3.586975 +H 0.399418 0.383569 3.365487 +H 1.524962 1.769222 3.316055 +H 3.058237 1.039318 1.961766 +H 2.459504 0.238100 -0.852088 +H 3.555277 0.251005 -2.551283 +H 5.164246 0.121981 -3.249622 +H 3.673043 -2.073773 -1.729241 +H 3.859254 -1.924282 -3.551317 +H 6.338227 -2.198735 -3.301972 +H 5.403411 -3.607486 -2.730383 +H 6.151260 -2.442824 -1.542604 +H 6.100479 -0.940700 2.204150 +H 4.363753 -0.982322 1.906869 +H 4.978895 0.217950 3.095608 +H 5.043895 2.132393 2.628268 +H 4.476186 2.659370 0.963262 +H 6.267773 2.659569 1.375418 +H 8.063825 0.951909 2.054561 +H 10.103555 0.515741 0.747989 +H 9.828665 -0.179668 -1.681056 +H 7.626099 -0.383298 -2.627954 +H -7.408085 -0.329810 2.340805 +H -6.817948 -1.599038 1.172054 +H -5.639012 -0.843659 2.252858 +H -6.127061 1.658656 2.361967 +H -5.754332 2.482012 0.740306 +H -7.473536 2.046509 1.284458 diff --git a/structures_3d/IRZSXXANDDTGDD-UHFFFAOYSA-N.pdb b/structures_3d/IRZSXXANDDTGDD-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..308d35895e14959ca981a999266767688679f4bf --- /dev/null +++ b/structures_3d/IRZSXXANDDTGDD-UHFFFAOYSA-N.pdb @@ -0,0 +1,52 @@ +HETATM 1 C1 UNL 1 -2.033 0.421 -1.422 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.545 0.287 0.019 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.886 1.366 0.890 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.358 1.205 0.870 1.00 0.00 C +HETATM 5 C5 UNL 1 0.165 1.339 -0.583 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.506 0.253 -1.461 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.118 -1.144 -0.914 1.00 0.00 C +HETATM 8 C8 UNL 1 1.411 -1.309 -0.937 1.00 0.00 C +HETATM 9 C9 UNL 1 2.077 -0.227 -0.064 1.00 0.00 C +HETATM 10 C10 UNL 1 1.692 1.162 -0.608 1.00 0.00 C +HETATM 11 C11 UNL 1 1.558 -0.362 1.381 1.00 0.00 C +HETATM 12 C12 UNL 1 0.030 -0.192 1.416 1.00 0.00 C +HETATM 13 C13 UNL 1 -0.640 -1.279 0.538 1.00 0.00 C +HETATM 14 C14 UNL 1 -2.166 -1.099 0.561 1.00 0.00 C +HETATM 15 N1 UNL 1 3.529 -0.388 -0.102 1.00 0.00 N +HETATM 16 H1 UNL 1 -2.508 -0.334 -2.060 1.00 0.00 H +HETATM 17 H2 UNL 1 -2.311 1.401 -1.829 1.00 0.00 H +HETATM 18 H3 UNL 1 -3.634 0.408 0.039 1.00 0.00 H +HETATM 19 H4 UNL 1 -2.161 2.362 0.524 1.00 0.00 H +HETATM 20 H5 UNL 1 -2.255 1.292 1.921 1.00 0.00 H +HETATM 21 H6 UNL 1 0.092 1.984 1.498 1.00 0.00 H +HETATM 22 H7 UNL 1 -0.084 2.334 -0.973 1.00 0.00 H +HETATM 23 H8 UNL 1 -0.162 0.352 -2.498 1.00 0.00 H +HETATM 24 H9 UNL 1 -0.568 -1.924 -1.542 1.00 0.00 H +HETATM 25 H10 UNL 1 1.676 -2.312 -0.577 1.00 0.00 H +HETATM 26 H11 UNL 1 1.770 -1.241 -1.973 1.00 0.00 H +HETATM 27 H12 UNL 1 2.058 1.288 -1.635 1.00 0.00 H +HETATM 28 H13 UNL 1 2.161 1.953 -0.008 1.00 0.00 H +HETATM 29 H14 UNL 1 1.827 -1.342 1.797 1.00 0.00 H +HETATM 30 H15 UNL 1 2.024 0.393 2.029 1.00 0.00 H +HETATM 31 H16 UNL 1 -0.315 -0.292 2.453 1.00 0.00 H +HETATM 32 H17 UNL 1 -0.392 -2.274 0.929 1.00 0.00 H +HETATM 33 H18 UNL 1 -2.540 -1.215 1.586 1.00 0.00 H +HETATM 34 H19 UNL 1 -2.644 -1.881 -0.042 1.00 0.00 H +HETATM 35 H20 UNL 1 3.788 -1.295 0.282 1.00 0.00 H +HETATM 36 H21 UNL 1 3.970 0.309 0.497 1.00 0.00 H +CONECT 1 2 6 16 17 +CONECT 2 3 14 18 +CONECT 3 4 19 20 +CONECT 4 5 12 21 +CONECT 5 6 10 22 +CONECT 6 7 23 +CONECT 7 8 13 24 +CONECT 8 9 25 26 +CONECT 9 10 11 15 +CONECT 10 27 28 +CONECT 11 12 29 30 +CONECT 12 13 31 +CONECT 13 14 32 +CONECT 14 33 34 +CONECT 15 35 36 +END diff --git a/structures_3d/IRZSXXANDDTGDD-UHFFFAOYSA-N.sdf b/structures_3d/IRZSXXANDDTGDD-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a263c5080436ac74bb5f5f2255d9ef09eb029f39 --- /dev/null +++ b/structures_3d/IRZSXXANDDTGDD-UHFFFAOYSA-N.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 36 40 0 0 0 0 0 0 0 0999 V2000 + -2.0329 0.4210 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5450 0.2868 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8861 1.3658 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3577 1.2048 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1647 1.3390 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5057 0.2525 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1176 -1.1445 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4111 -1.3085 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0766 -0.2275 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6920 1.1620 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5580 -0.3615 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0301 -0.1925 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6401 -1.2794 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1663 -1.0989 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5292 -0.3876 -0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5079 -0.3342 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3106 1.4012 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6338 0.4079 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1613 2.3625 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2553 1.2924 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0918 1.9845 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0845 2.3337 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1619 0.3519 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5685 -1.9237 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6759 -2.3115 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7703 -1.2411 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0578 1.2876 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1608 1.9534 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8266 -1.3417 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0238 0.3932 2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3154 -0.2916 2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3924 -2.2743 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5404 -1.2154 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6436 -1.8805 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7878 -1.2954 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9703 0.3094 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 9 15 1 0 + 6 1 1 0 + 14 2 1 0 + 12 4 1 0 + 10 5 1 0 + 13 7 1 0 + 1 16 1 0 + 1 17 1 0 + 2 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 5 22 1 0 + 6 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 10 27 1 0 + 10 28 1 0 + 11 29 1 0 + 11 30 1 0 + 12 31 1 0 + 13 32 1 0 + 14 33 1 0 + 14 34 1 0 + 15 35 1 0 + 15 36 1 0 +M END diff --git a/structures_3d/IRZSXXANDDTGDD-UHFFFAOYSA-N.xyz b/structures_3d/IRZSXXANDDTGDD-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..569d1484a9887d0553cacb9d1a783b0664a7d6f2 --- /dev/null +++ b/structures_3d/IRZSXXANDDTGDD-UHFFFAOYSA-N.xyz @@ -0,0 +1,38 @@ +36 + +C -2.032880 0.420961 -1.421991 +C -2.545042 0.286775 0.019156 +C -1.886093 1.365754 0.890280 +C -0.357695 1.204844 0.869850 +C 0.164735 1.339014 -0.582792 +C -0.505666 0.252532 -1.460929 +C -0.117601 -1.144491 -0.914364 +C 1.411128 -1.308548 -0.937414 +C 2.076579 -0.227498 -0.064270 +C 1.691996 1.162037 -0.607562 +C 1.557978 -0.361548 1.381360 +C 0.030123 -0.192463 1.415904 +C -0.640114 -1.279396 0.538179 +C -2.166280 -1.098855 0.561225 +N 3.529170 -0.387555 -0.102304 +H -2.507941 -0.334172 -2.060216 +H -2.310646 1.401175 -1.828520 +H -3.633785 0.407931 0.038766 +H -2.161271 2.362473 0.524125 +H -2.255266 1.292395 1.920605 +H 0.091788 1.984493 1.497514 +H -0.084490 2.333694 -0.973388 +H -0.161889 0.351921 -2.498133 +H -0.568483 -1.923662 -1.541791 +H 1.675918 -2.311528 -0.577170 +H 1.770326 -1.241111 -1.972929 +H 2.057811 1.287641 -1.635308 +H 2.160779 1.953446 -0.007749 +H 1.826584 -1.341736 1.797032 +H 2.023829 0.393226 2.028660 +H -0.315381 -0.291603 2.452660 +H -0.392367 -2.274277 0.928931 +H -2.540363 -1.215364 1.585788 +H -2.643634 -1.880547 -0.042373 +H 3.787849 -1.295406 0.282496 +H 3.970292 0.309448 0.496674 diff --git a/structures_3d/ISAKRJDGNUQOIC-UHFFFAOYSA-N.pdb b/structures_3d/ISAKRJDGNUQOIC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..34c95406180c8497c444a97784400ee5a11d25d5 --- /dev/null +++ b/structures_3d/ISAKRJDGNUQOIC-UHFFFAOYSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 N1 UNL 1 -1.287 0.373 0.063 1.00 0.00 N +HETATM 2 C1 UNL 1 -1.006 -0.966 0.123 1.00 0.00 C +HETATM 3 O1 UNL 1 -1.888 -1.811 0.230 1.00 0.00 O +HETATM 4 N2 UNL 1 0.319 -1.294 0.054 1.00 0.00 N +HETATM 5 C2 UNL 1 1.347 -0.401 -0.065 1.00 0.00 C +HETATM 6 O2 UNL 1 2.523 -0.739 -0.123 1.00 0.00 O +HETATM 7 C3 UNL 1 0.963 1.024 -0.123 1.00 0.00 C +HETATM 8 C4 UNL 1 -0.332 1.343 -0.057 1.00 0.00 C +HETATM 9 H1 UNL 1 -2.270 0.618 0.114 1.00 0.00 H +HETATM 10 H2 UNL 1 0.555 -2.272 0.096 1.00 0.00 H +HETATM 11 H3 UNL 1 1.755 1.755 -0.218 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.679 2.370 -0.094 1.00 0.00 H +CONECT 1 2 8 9 +CONECT 2 3 3 4 +CONECT 4 5 10 +CONECT 5 6 6 7 +CONECT 7 8 8 11 +CONECT 8 12 +END diff --git a/structures_3d/ISAKRJDGNUQOIC-UHFFFAOYSA-N.sdf b/structures_3d/ISAKRJDGNUQOIC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..695e38573e4b3636565af7ac5e520ef04d4f71f2 --- /dev/null +++ b/structures_3d/ISAKRJDGNUQOIC-UHFFFAOYSA-N.sdf @@ -0,0 +1,29 @@ + + RDKit 3D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + -1.2870 0.3730 0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0056 -0.9661 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8879 -1.8107 0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3192 -1.2938 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3467 -0.4009 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5231 -0.7389 -0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9629 1.0242 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3317 1.3427 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2696 0.6180 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5545 -2.2724 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7545 1.7548 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6792 2.3702 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 1 1 0 + 1 9 1 0 + 4 10 1 0 + 7 11 1 0 + 8 12 1 0 +M END diff --git a/structures_3d/ISAKRJDGNUQOIC-UHFFFAOYSA-N.xyz b/structures_3d/ISAKRJDGNUQOIC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2fcd47b063fb2d509e3431766bc53d55b83e9633 --- /dev/null +++ b/structures_3d/ISAKRJDGNUQOIC-UHFFFAOYSA-N.xyz @@ -0,0 +1,14 @@ +12 + +N -1.287014 0.372984 0.063156 +C -1.005566 -0.966112 0.122798 +O -1.887932 -1.810686 0.230372 +N 0.319230 -1.293775 0.054495 +C 1.346726 -0.400918 -0.065470 +O 2.523082 -0.738852 -0.123373 +C 0.962926 1.024185 -0.123373 +C -0.331732 1.342720 -0.056532 +H -2.269627 0.617951 0.113701 +H 0.554549 -2.272432 0.096127 +H 1.754517 1.754770 -0.218288 +H -0.679158 2.370165 -0.093612 diff --git a/structures_3d/ISDNRMKSXGICTM-UHFFFAOYSA-N.pdb b/structures_3d/ISDNRMKSXGICTM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bd3a1c5f2035a58bb9e9324fd9bd82f2314eae12 --- /dev/null +++ b/structures_3d/ISDNRMKSXGICTM-UHFFFAOYSA-N.pdb @@ -0,0 +1,47 @@ +HETATM 1 C1 UNL 1 -2.559 -1.045 0.659 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.220 -0.455 0.699 1.00 0.00 N +HETATM 3 C2 UNL 1 -1.283 0.881 1.297 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.647 -0.410 -0.659 1.00 0.00 C +HETATM 5 C4 UNL 1 0.803 -0.054 -0.694 1.00 0.00 C +HETATM 6 C5 UNL 1 1.427 0.938 -1.354 1.00 0.00 C +HETATM 7 C6 UNL 1 2.854 0.877 -1.085 1.00 0.00 C +HETATM 8 C7 UNL 1 3.111 -0.155 -0.266 1.00 0.00 C +HETATM 9 C8 UNL 1 1.841 -0.778 0.007 1.00 0.00 C1- +HETATM 10 C9 UNL 1 0.273 -1.145 -0.064 1.00 0.00 C1- +HETATM 11 C10 UNL 1 -1.058 -0.599 -0.113 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.919 0.732 -0.008 1.00 0.00 C +HETATM 13 C12 UNL 1 0.490 1.063 0.108 1.00 0.00 C +HETATM 14 C13 UNL 1 1.216 -0.066 0.076 1.00 0.00 C +HETATM 15 FE1 UNL 1 0.000 0.000 0.000 1.00 0.00 FE2+ +HETATM 16 H1 UNL 1 -3.250 -0.463 0.039 1.00 0.00 H +HETATM 17 H2 UNL 1 -2.978 -1.118 1.669 1.00 0.00 H +HETATM 18 H3 UNL 1 -2.519 -2.067 0.265 1.00 0.00 H +HETATM 19 H4 UNL 1 -1.890 1.573 0.701 1.00 0.00 H +HETATM 20 H5 UNL 1 -1.714 0.829 2.303 1.00 0.00 H +HETATM 21 H6 UNL 1 -0.284 1.313 1.416 1.00 0.00 H +HETATM 22 H7 UNL 1 -1.221 0.279 -1.295 1.00 0.00 H +HETATM 23 H8 UNL 1 -0.740 -1.402 -1.120 1.00 0.00 H +HETATM 24 H9 UNL 1 0.965 1.678 -1.988 1.00 0.00 H +HETATM 25 H10 UNL 1 3.576 1.571 -1.485 1.00 0.00 H +HETATM 26 H11 UNL 1 4.063 -0.459 0.134 1.00 0.00 H +HETATM 27 H12 UNL 1 1.663 -1.531 0.758 1.00 0.00 H +HETATM 28 H13 UNL 1 0.523 -2.191 -0.122 1.00 0.00 H +HETATM 29 H14 UNL 1 -1.971 -1.160 -0.213 1.00 0.00 H +HETATM 30 H15 UNL 1 -1.715 1.461 -0.009 1.00 0.00 H +HETATM 31 H16 UNL 1 0.872 2.067 0.205 1.00 0.00 H +HETATM 32 H17 UNL 1 2.287 -0.163 0.139 1.00 0.00 H +CONECT 1 2 16 17 18 +CONECT 2 3 4 +CONECT 3 19 20 21 +CONECT 4 5 22 23 +CONECT 5 6 6 9 +CONECT 6 7 24 +CONECT 7 8 8 25 +CONECT 8 9 26 +CONECT 9 27 +CONECT 10 11 14 28 +CONECT 11 12 12 29 +CONECT 12 13 30 +CONECT 13 14 14 31 +CONECT 14 32 +END diff --git a/structures_3d/ISDNRMKSXGICTM-UHFFFAOYSA-N.sdf b/structures_3d/ISDNRMKSXGICTM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1a1b28d0ae45010d50fb81b4ccceeb83db36dd18 --- /dev/null +++ b/structures_3d/ISDNRMKSXGICTM-UHFFFAOYSA-N.sdf @@ -0,0 +1,69 @@ + + RDKit 3D + + 32 31 0 0 0 0 0 0 0 0999 V2000 + -2.5586 -1.0451 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2196 -0.4549 0.6985 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2832 0.8811 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6475 -0.4096 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8033 -0.0544 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4274 0.9378 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8537 0.8766 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1105 -0.1552 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8415 -0.7781 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2735 -1.1448 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0576 -0.5986 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9192 0.7323 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4904 1.0626 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2164 -0.0659 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Fe 0 0 0 0 0 15 0 0 0 0 0 0 + -3.2502 -0.4626 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9777 -1.1179 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5186 -2.0668 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8902 1.5726 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7138 0.8289 2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2839 1.3129 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2207 0.2787 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7395 -1.4025 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9649 1.6783 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5763 1.5706 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0634 -0.4590 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6626 -1.5314 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5234 -2.1911 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9712 -1.1603 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7146 1.4612 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8717 2.0672 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2872 -0.1627 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 9 5 1 0 + 14 10 1 0 + 1 16 1 0 + 1 17 1 0 + 1 18 1 0 + 3 19 1 0 + 3 20 1 0 + 3 21 1 0 + 4 22 1 0 + 4 23 1 0 + 6 24 1 0 + 7 25 1 0 + 8 26 1 0 + 9 27 1 0 + 10 28 1 0 + 11 29 1 0 + 12 30 1 0 + 13 31 1 0 + 14 32 1 0 +M CHG 3 9 -1 10 -1 15 2 +M END diff --git a/structures_3d/ISDNRMKSXGICTM-UHFFFAOYSA-N.xyz b/structures_3d/ISDNRMKSXGICTM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6f07772a27691e3286257fcbcd60cec9ad214adf --- /dev/null +++ b/structures_3d/ISDNRMKSXGICTM-UHFFFAOYSA-N.xyz @@ -0,0 +1,34 @@ +32 + +C -2.558570 -1.045102 0.658906 +N -1.219646 -0.454900 0.698550 +C -1.283158 0.881137 1.296671 +C -0.647479 -0.409568 -0.659247 +C 0.803308 -0.054378 -0.693964 +C 1.427355 0.937812 -1.354137 +C 2.853658 0.876632 -1.084864 +C 3.110513 -0.155167 -0.265899 +C 1.841491 -0.778128 0.007173 +C 0.273481 -1.144810 -0.063811 +C -1.057624 -0.598619 -0.112581 +C -0.919166 0.732345 -0.008315 +C 0.490390 1.062572 0.108288 +C 1.216364 -0.065876 0.075543 +Fe 0.000000 0.000000 0.000000 +H -3.250186 -0.462638 0.039292 +H -2.977736 -1.117919 1.668782 +H -2.518571 -2.066847 0.265015 +H -1.890218 1.572606 0.700919 +H -1.713773 0.828883 2.303294 +H -0.283944 1.312867 1.416357 +H -1.220698 0.278740 -1.295063 +H -0.739524 -1.402495 -1.120207 +H 0.964938 1.678318 -1.987932 +H 3.576276 1.570557 -1.485138 +H 4.063376 -0.459001 0.133663 +H 1.662588 -1.531408 0.757828 +H 0.523418 -2.191092 -0.122085 +H -1.971173 -1.160295 -0.212965 +H -1.714637 1.461249 -0.008665 +H 0.871747 2.067182 0.205273 +H 2.287201 -0.162656 0.139320 diff --git a/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-N.pdb b/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1887cd016b73c5a978ce0efe2f3f77469840dff1 --- /dev/null +++ b/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 -0.980 0.310 -1.062 1.00 0.00 C +HETATM 2 C2 UNL 1 0.354 0.713 -1.171 1.00 0.00 C +HETATM 3 C3 UNL 1 1.282 0.378 -0.177 1.00 0.00 C +HETATM 4 C4 UNL 1 0.848 -0.367 0.928 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.484 -0.771 1.037 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.410 -0.443 0.038 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.853 -0.855 0.167 1.00 0.00 C +HETATM 8 N1 UNL 1 -3.631 0.154 0.877 1.00 0.00 N +HETATM 9 C8 UNL 1 2.721 0.816 -0.285 1.00 0.00 C +HETATM 10 N2 UNL 1 3.621 -0.326 -0.391 1.00 0.00 N +HETATM 11 H1 UNL 1 -1.684 0.586 -1.845 1.00 0.00 H +HETATM 12 H2 UNL 1 0.661 1.292 -2.039 1.00 0.00 H +HETATM 13 H3 UNL 1 1.557 -0.642 1.707 1.00 0.00 H +HETATM 14 H4 UNL 1 -0.794 -1.349 1.905 1.00 0.00 H +HETATM 15 H5 UNL 1 -3.288 -1.021 -0.826 1.00 0.00 H +HETATM 16 H6 UNL 1 -2.925 -1.813 0.696 1.00 0.00 H +HETATM 17 H7 UNL 1 -3.205 0.304 1.792 1.00 0.00 H +HETATM 18 H8 UNL 1 -3.532 1.042 0.387 1.00 0.00 H +HETATM 19 H9 UNL 1 2.858 1.463 -1.159 1.00 0.00 H +HETATM 20 H10 UNL 1 2.982 1.413 0.597 1.00 0.00 H +HETATM 21 H11 UNL 1 3.340 -0.890 -1.193 1.00 0.00 H +HETATM 22 H12 UNL 1 4.562 0.007 -0.587 1.00 0.00 H +CONECT 1 2 2 6 11 +CONECT 2 3 12 +CONECT 3 4 4 9 +CONECT 4 5 13 +CONECT 5 6 6 14 +CONECT 6 7 +CONECT 7 8 15 16 +CONECT 8 17 18 +CONECT 9 10 19 20 +CONECT 10 21 22 +END diff --git a/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-N.sdf b/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8dbe18cca142f26e1cf8cd82033412742b2260ff --- /dev/null +++ b/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -0.9799 0.3100 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3540 0.7131 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2825 0.3784 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8482 -0.3674 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4845 -0.7713 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4104 -0.4426 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8535 -0.8554 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6305 0.1541 0.8773 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7208 0.8159 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6205 -0.3264 -0.3911 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6835 0.5856 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6614 1.2921 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5575 -0.6425 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7941 -1.3488 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2875 -1.0207 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9254 -1.8129 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2055 0.3038 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5316 1.0424 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8581 1.4625 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9821 1.4125 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3397 -0.8897 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5616 0.0072 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 3 9 1 0 + 9 10 1 0 + 6 1 1 0 + 1 11 1 0 + 2 12 1 0 + 4 13 1 0 + 5 14 1 0 + 7 15 1 0 + 7 16 1 0 + 8 17 1 0 + 8 18 1 0 + 9 19 1 0 + 9 20 1 0 + 10 21 1 0 + 10 22 1 0 +M END diff --git a/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-N.xyz b/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c962f4d6df62a04705aff2a597ab0d1e70ceed6b --- /dev/null +++ b/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C -0.979924 0.310028 -1.062498 +C 0.354038 0.713053 -1.170940 +C 1.282481 0.378395 -0.176715 +C 0.848186 -0.367394 0.927955 +C -0.484479 -0.771333 1.036688 +C -1.410398 -0.442587 0.038335 +C -2.853467 -0.855355 0.167181 +N -3.630516 0.154123 0.877285 +C 2.720776 0.815931 -0.284642 +N 3.620539 -0.326416 -0.391133 +H -1.683524 0.585596 -1.845154 +H 0.661372 1.292125 -2.038664 +H 1.557458 -0.642450 1.706532 +H -0.794117 -1.348824 1.904901 +H -3.287524 -1.020731 -0.825598 +H -2.925370 -1.812885 0.695712 +H -3.205484 0.303758 1.791742 +H -3.531588 1.042364 0.387344 +H 2.858107 1.462521 -1.158952 +H 2.982123 1.412505 0.596679 +H 3.339732 -0.889663 -1.192683 +H 4.561580 0.007240 -0.587493 diff --git a/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-P.pdb b/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-P.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4636d7198d574b6808c0abcb576b3db4c1f34c6d --- /dev/null +++ b/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-P.pdb @@ -0,0 +1,35 @@ +HETATM 1 N1 UNL 1 -3.577 -0.527 -0.599 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 -2.906 0.291 0.433 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.405 0.208 0.345 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.681 1.116 -0.441 1.00 0.00 C +HETATM 5 C4 UNL 1 0.720 1.082 -0.470 1.00 0.00 C +HETATM 6 C5 UNL 1 1.431 0.138 0.286 1.00 0.00 C +HETATM 7 C6 UNL 1 0.705 -0.802 1.032 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.696 -0.767 1.061 1.00 0.00 C +HETATM 9 C8 UNL 1 2.937 0.147 0.312 1.00 0.00 C +HETATM 10 N2 UNL 1 3.523 -0.702 -0.746 1.00 0.00 N1+ +HETATM 11 H1 UNL 1 -4.600 -0.454 -0.519 1.00 0.00 H +HETATM 12 H2 UNL 1 -3.331 -1.520 -0.511 1.00 0.00 H +HETATM 13 H3 UNL 1 -3.320 -0.222 -1.546 1.00 0.00 H +HETATM 14 H4 UNL 1 -3.254 1.321 0.300 1.00 0.00 H +HETATM 15 H5 UNL 1 -3.265 -0.064 1.405 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.191 1.896 -1.008 1.00 0.00 H +HETATM 17 H7 UNL 1 1.244 1.836 -1.059 1.00 0.00 H +HETATM 18 H8 UNL 1 1.216 -1.549 1.640 1.00 0.00 H +HETATM 19 H9 UNL 1 -1.219 -1.488 1.691 1.00 0.00 H +HETATM 20 H10 UNL 1 3.317 -0.227 1.269 1.00 0.00 H +HETATM 21 H11 UNL 1 3.329 1.158 0.164 1.00 0.00 H +HETATM 22 H12 UNL 1 4.551 -0.680 -0.708 1.00 0.00 H +HETATM 23 H13 UNL 1 3.232 -1.682 -0.646 1.00 0.00 H +HETATM 24 H14 UNL 1 3.243 -0.384 -1.681 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 14 15 +CONECT 3 4 8 8 +CONECT 4 5 5 16 +CONECT 5 6 17 +CONECT 6 7 7 9 +CONECT 7 8 18 +CONECT 8 19 +CONECT 9 10 20 21 +CONECT 10 22 23 24 +END diff --git a/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-P.sdf b/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-P.sdf new file mode 100644 index 0000000000000000000000000000000000000000..82ad7bed2dd77915435baf4299e01657e6d6e8c8 --- /dev/null +++ b/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-P.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -3.5769 -0.5266 -0.5993 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9065 0.2909 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4052 0.2082 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6809 1.1162 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7202 1.0816 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4306 0.1382 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7047 -0.8018 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6963 -0.7672 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9366 0.1465 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5226 -0.7021 -0.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6001 -0.4541 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3311 -1.5196 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3205 -0.2220 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2538 1.3211 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2652 -0.0640 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1910 1.8962 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2443 1.8360 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2165 -1.5486 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2188 -1.4884 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3172 -0.2266 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3286 1.1584 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5505 -0.6803 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2319 -1.6819 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2426 -0.3843 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 8 3 2 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 4 16 1 0 + 5 17 1 0 + 7 18 1 0 + 8 19 1 0 + 9 20 1 0 + 9 21 1 0 + 10 22 1 0 + 10 23 1 0 + 10 24 1 0 +M CHG 2 1 1 10 1 +M END diff --git a/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-P.xyz b/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-P.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e9c5db24b97d8e6d49a00a550baa75419dc9a7a1 --- /dev/null +++ b/structures_3d/ISKQADXMHQSTHK-UHFFFAOYSA-P.xyz @@ -0,0 +1,26 @@ +24 + +N -3.576942 -0.526597 -0.599264 +C -2.906495 0.290912 0.432723 +C -1.405179 0.208234 0.344528 +C -0.680854 1.116199 -0.441359 +C 0.720173 1.081575 -0.470334 +C 1.430637 0.138152 0.285880 +C 0.704691 -0.801794 1.031649 +C -0.696335 -0.767170 1.060624 +C 2.936564 0.146512 0.311883 +N 3.522615 -0.702108 -0.746044 +H -4.600091 -0.454134 -0.518946 +H -3.331129 -1.519641 -0.510834 +H -3.320463 -0.221973 -1.545733 +H -3.253818 1.321063 0.300169 +H -3.265203 -0.063958 1.404738 +H -1.190957 1.896173 -1.008488 +H 1.244296 1.835988 -1.058853 +H 1.216474 -1.548616 1.640364 +H -1.218779 -1.488433 1.690727 +H 3.317166 -0.226576 1.268630 +H 3.328555 1.158384 0.163982 +H 4.550537 -0.680323 -0.708153 +H 3.231944 -1.681890 -0.646454 +H 3.242592 -0.384287 -1.681436 diff --git a/structures_3d/ISPYQTSUDJAMAB-UHFFFAOYSA-N.pdb b/structures_3d/ISPYQTSUDJAMAB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..86a18e90d4387e27ccce5ccdb68f0c64bd9afa0c --- /dev/null +++ b/structures_3d/ISPYQTSUDJAMAB-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 -1.175 -1.022 -0.503 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.670 0.178 0.013 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.789 1.155 0.484 1.00 0.00 C +HETATM 4 C4 UNL 1 0.586 0.925 0.437 1.00 0.00 C +HETATM 5 C5 UNL 1 1.076 -0.276 -0.080 1.00 0.00 C +HETATM 6 C6 UNL 1 0.201 -1.250 -0.550 1.00 0.00 C +HETATM 7 O1 UNL 1 2.415 -0.546 -0.147 1.00 0.00 O +HETATM 8 CL1 UNL 1 1.670 2.133 1.019 1.00 0.00 CL +HETATM 9 H1 UNL 1 -1.862 -1.781 -0.870 1.00 0.00 H +HETATM 10 H2 UNL 1 -2.743 0.352 0.048 1.00 0.00 H +HETATM 11 H3 UNL 1 -1.180 2.086 0.884 1.00 0.00 H +HETATM 12 H4 UNL 1 0.589 -2.183 -0.951 1.00 0.00 H +HETATM 13 H5 UNL 1 2.881 0.229 0.217 1.00 0.00 H +CONECT 1 2 2 6 9 +CONECT 2 3 10 +CONECT 3 4 4 11 +CONECT 4 5 8 +CONECT 5 6 6 7 +CONECT 6 12 +CONECT 7 13 +END diff --git a/structures_3d/ISPYQTSUDJAMAB-UHFFFAOYSA-N.sdf b/structures_3d/ISPYQTSUDJAMAB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dded47a2aad1fb4f66c46105532d54480dd8c9ec --- /dev/null +++ b/structures_3d/ISPYQTSUDJAMAB-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + -1.1751 -1.0218 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6698 0.1782 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7887 1.1545 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5859 0.9254 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0760 -0.2762 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2011 -1.2502 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4153 -0.5465 -0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6699 2.1331 1.0190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8622 -1.7809 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7427 0.3522 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1800 2.0858 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5892 -2.1825 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8812 0.2290 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 1 0 + 6 1 1 0 + 1 9 1 0 + 2 10 1 0 + 3 11 1 0 + 6 12 1 0 + 7 13 1 0 +M END diff --git a/structures_3d/ISPYQTSUDJAMAB-UHFFFAOYSA-N.xyz b/structures_3d/ISPYQTSUDJAMAB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a53e3a7db17ab480a0fd11cec498de2a8ad832e5 --- /dev/null +++ b/structures_3d/ISPYQTSUDJAMAB-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C -1.175082 -1.021821 -0.503167 +C -1.669831 0.178235 0.012780 +C -0.788742 1.154500 0.483850 +C 0.585909 0.925368 0.436543 +C 1.076007 -0.276234 -0.080280 +C 0.201064 -1.250228 -0.550089 +O 2.415320 -0.546486 -0.147359 +Cl 1.669888 2.133058 1.019042 +H -1.862191 -1.780918 -0.869532 +H -2.742734 0.352250 0.047549 +H -1.179955 2.085844 0.883977 +H 0.589187 -2.182533 -0.950772 +H 2.881161 0.228964 0.217458 diff --git a/structures_3d/ISRINZIWHMWKBM-UHFFFAOYSA-N.pdb b/structures_3d/ISRINZIWHMWKBM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8fd54bc98c1badcd5963ec03c4a8b111f22a9602 --- /dev/null +++ b/structures_3d/ISRINZIWHMWKBM-UHFFFAOYSA-N.pdb @@ -0,0 +1,52 @@ +HETATM 1 C1 UNL 1 1.723 -1.569 -0.620 1.00 0.00 C +HETATM 2 C2 UNL 1 2.284 -0.331 0.092 1.00 0.00 C +HETATM 3 C3 UNL 1 1.673 -0.248 1.499 1.00 0.00 C +HETATM 4 C4 UNL 1 0.139 -0.114 1.410 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.428 -1.370 0.689 1.00 0.00 C +HETATM 6 C6 UNL 1 0.195 -1.467 -0.726 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.195 -0.201 -1.531 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.724 -0.109 -1.636 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.347 -0.031 -0.237 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.956 -1.273 0.573 1.00 0.00 C +HETATM 11 C11 UNL 1 -1.814 1.216 0.476 1.00 0.00 C +HETATM 12 C12 UNL 1 -0.275 1.158 0.607 1.00 0.00 C +HETATM 13 C13 UNL 1 0.372 1.055 -0.809 1.00 0.00 C +HETATM 14 C14 UNL 1 1.906 0.920 -0.716 1.00 0.00 C +HETATM 15 N1 UNL 1 0.135 2.382 1.305 1.00 0.00 N +HETATM 16 H1 UNL 1 2.163 -1.658 -1.621 1.00 0.00 H +HETATM 17 H2 UNL 1 2.000 -2.477 -0.070 1.00 0.00 H +HETATM 18 H3 UNL 1 3.374 -0.410 0.165 1.00 0.00 H +HETATM 19 H4 UNL 1 2.107 0.593 2.050 1.00 0.00 H +HETATM 20 H5 UNL 1 1.931 -1.151 2.068 1.00 0.00 H +HETATM 21 H6 UNL 1 -0.273 -0.067 2.427 1.00 0.00 H +HETATM 22 H7 UNL 1 -0.174 -2.270 1.265 1.00 0.00 H +HETATM 23 H8 UNL 1 -0.185 -2.360 -1.237 1.00 0.00 H +HETATM 24 H9 UNL 1 0.226 -0.263 -2.542 1.00 0.00 H +HETATM 25 H10 UNL 1 -2.006 0.773 -2.223 1.00 0.00 H +HETATM 26 H11 UNL 1 -2.114 -0.984 -2.170 1.00 0.00 H +HETATM 27 H12 UNL 1 -3.438 0.028 -0.321 1.00 0.00 H +HETATM 28 H13 UNL 1 -2.405 -1.227 1.572 1.00 0.00 H +HETATM 29 H14 UNL 1 -2.351 -2.174 0.088 1.00 0.00 H +HETATM 30 H15 UNL 1 -2.279 1.294 1.469 1.00 0.00 H +HETATM 31 H16 UNL 1 -2.118 2.111 -0.083 1.00 0.00 H +HETATM 32 H17 UNL 1 0.130 1.949 -1.399 1.00 0.00 H +HETATM 33 H18 UNL 1 2.349 1.812 -0.259 1.00 0.00 H +HETATM 34 H19 UNL 1 2.332 0.852 -1.725 1.00 0.00 H +HETATM 35 H20 UNL 1 1.144 2.412 1.430 1.00 0.00 H +HETATM 36 H21 UNL 1 -0.102 3.197 0.739 1.00 0.00 H +CONECT 1 2 6 16 17 +CONECT 2 3 14 18 +CONECT 3 4 19 20 +CONECT 4 5 12 21 +CONECT 5 6 10 22 +CONECT 6 7 23 +CONECT 7 8 13 24 +CONECT 8 9 25 26 +CONECT 9 10 11 27 +CONECT 10 28 29 +CONECT 11 12 30 31 +CONECT 12 13 15 +CONECT 13 14 32 +CONECT 14 33 34 +CONECT 15 35 36 +END diff --git a/structures_3d/ISRINZIWHMWKBM-UHFFFAOYSA-N.sdf b/structures_3d/ISRINZIWHMWKBM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f24a0534a879a4335d034e0b422f8b39700c06e6 --- /dev/null +++ b/structures_3d/ISRINZIWHMWKBM-UHFFFAOYSA-N.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 36 40 0 0 0 0 0 0 0 0999 V2000 + 1.7232 -1.5689 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2835 -0.3308 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6732 -0.2484 1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1386 -0.1141 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4281 -1.3704 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1952 -1.4666 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1946 -0.2005 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7237 -0.1091 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3468 -0.0310 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9559 -1.2731 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8141 1.2162 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2748 1.1582 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3723 1.0551 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9062 0.9202 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1347 2.3824 1.3051 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 -1.6584 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9999 -2.4765 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3739 -0.4101 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1075 0.5933 2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9311 -1.1506 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2730 -0.0667 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1739 -2.2695 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1851 -2.3602 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2264 -0.2635 -2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0056 0.7734 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1139 -0.9840 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4378 0.0278 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4047 -1.2271 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3512 -2.1744 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2792 1.2944 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1178 2.1114 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1298 1.9489 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3488 1.8121 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3315 0.8517 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1437 2.4123 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1021 3.1966 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 12 15 1 0 + 6 1 1 0 + 14 2 1 0 + 12 4 1 0 + 10 5 1 0 + 13 7 1 0 + 1 16 1 0 + 1 17 1 0 + 2 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 5 22 1 0 + 6 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 9 27 1 0 + 10 28 1 0 + 10 29 1 0 + 11 30 1 0 + 11 31 1 0 + 13 32 1 0 + 14 33 1 0 + 14 34 1 0 + 15 35 1 0 + 15 36 1 0 +M END diff --git a/structures_3d/ISRINZIWHMWKBM-UHFFFAOYSA-N.xyz b/structures_3d/ISRINZIWHMWKBM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1fcd31257d64292c476bef1c9797dfd6a1955b1b --- /dev/null +++ b/structures_3d/ISRINZIWHMWKBM-UHFFFAOYSA-N.xyz @@ -0,0 +1,38 @@ +36 + +C 1.723206 -1.568894 -0.619905 +C 2.283527 -0.330827 0.091919 +C 1.673157 -0.248419 1.499237 +C 0.138597 -0.114146 1.410318 +C -0.428122 -1.370374 0.689292 +C 0.195162 -1.466595 -0.726455 +C -0.194598 -0.200539 -1.530803 +C -1.723710 -0.109121 -1.635811 +C -2.346793 -0.030992 -0.236944 +C -1.955945 -1.273106 0.572531 +C -1.814089 1.216232 0.476431 +C -0.274849 1.158187 0.607432 +C 0.372271 1.055085 -0.809154 +C 1.906249 0.920201 -0.715910 +N 0.134672 2.382428 1.305055 +H 2.162898 -1.658382 -1.620863 +H 1.999892 -2.476523 -0.069532 +H 3.373914 -0.410067 0.164876 +H 2.107450 0.593345 2.049845 +H 1.931085 -1.150590 2.068455 +H -0.273004 -0.066706 2.427296 +H -0.173877 -2.269506 1.264825 +H -0.185089 -2.360217 -1.237334 +H 0.226380 -0.263452 -2.542301 +H -2.005572 0.773449 -2.223022 +H -2.113891 -0.984021 -2.170239 +H -3.437758 0.027778 -0.320665 +H -2.404711 -1.227140 1.572373 +H -2.351245 -2.174426 0.088113 +H -2.279205 1.294353 1.468561 +H -2.117762 2.111392 -0.083245 +H 0.129806 1.948886 -1.399184 +H 2.348779 1.812072 -0.258548 +H 2.331542 0.851700 -1.725284 +H 1.143689 2.412346 1.429703 +H -0.102057 3.196588 0.738938 diff --git a/structures_3d/ISWSIDIOOBJBQZ-UHFFFAOYSA-N.pdb b/structures_3d/ISWSIDIOOBJBQZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..22ab27a20f8e4de5e2f7ec72c2c514f2df060cd2 --- /dev/null +++ b/structures_3d/ISWSIDIOOBJBQZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 -1.600 0.265 0.316 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.239 -0.975 -0.212 1.00 0.00 C +HETATM 3 C3 UNL 1 0.099 -1.248 -0.496 1.00 0.00 C +HETATM 4 C4 UNL 1 1.066 -0.280 -0.251 1.00 0.00 C +HETATM 5 C5 UNL 1 0.716 0.961 0.276 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.623 1.232 0.560 1.00 0.00 C +HETATM 7 O1 UNL 1 2.362 -0.588 -0.543 1.00 0.00 O +HETATM 8 H1 UNL 1 -2.643 0.477 0.538 1.00 0.00 H +HETATM 9 H2 UNL 1 -1.998 -1.729 -0.402 1.00 0.00 H +HETATM 10 H3 UNL 1 0.386 -2.211 -0.907 1.00 0.00 H +HETATM 11 H4 UNL 1 1.465 1.722 0.470 1.00 0.00 H +HETATM 12 H5 UNL 1 -0.907 2.197 0.971 1.00 0.00 H +HETATM 13 H6 UNL 1 2.917 0.177 -0.321 1.00 0.00 H +CONECT 1 2 2 6 8 +CONECT 2 3 9 +CONECT 3 4 4 10 +CONECT 4 5 7 +CONECT 5 6 6 11 +CONECT 6 12 +CONECT 7 13 +END diff --git a/structures_3d/ISWSIDIOOBJBQZ-UHFFFAOYSA-N.sdf b/structures_3d/ISWSIDIOOBJBQZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..64e5841c53d979f21848363f8192a1a5d14f32a6 --- /dev/null +++ b/structures_3d/ISWSIDIOOBJBQZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + -1.6001 0.2649 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2391 -0.9753 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0987 -1.2481 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0657 -0.2796 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7164 0.9608 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6232 1.2318 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3617 -0.5875 -0.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6428 0.4774 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9984 -1.7290 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3863 -2.2114 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4652 1.7217 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9073 2.1969 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9170 0.1774 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 6 1 1 0 + 1 8 1 0 + 2 9 1 0 + 3 10 1 0 + 5 11 1 0 + 6 12 1 0 + 7 13 1 0 +M END diff --git a/structures_3d/ISWSIDIOOBJBQZ-UHFFFAOYSA-N.xyz b/structures_3d/ISWSIDIOOBJBQZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9d56a9d9340094455485e050c60a914fb927e2df --- /dev/null +++ b/structures_3d/ISWSIDIOOBJBQZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C -1.600116 0.264854 0.316376 +C -1.239129 -0.975274 -0.211672 +C 0.098719 -1.248112 -0.496077 +C 1.065714 -0.279645 -0.250659 +C 0.716440 0.960768 0.275934 +C -0.623198 1.231839 0.559895 +O 2.361667 -0.587514 -0.543015 +H -2.642849 0.477409 0.538005 +H -1.998395 -1.729033 -0.401793 +H 0.386267 -2.211368 -0.907190 +H 1.465199 1.721683 0.470227 +H -0.907332 2.196943 0.971266 +H 2.917014 0.177449 -0.321298 diff --git a/structures_3d/ITATYELQCJRCCK-MRVPVSSYSA-N.pdb b/structures_3d/ITATYELQCJRCCK-MRVPVSSYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fbd85973fb3545921332a08f93f134a41f850841 --- /dev/null +++ b/structures_3d/ITATYELQCJRCCK-MRVPVSSYSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 3.910 -0.191 0.061 1.00 0.00 C +HETATM 2 O1 UNL 1 2.708 -0.446 -0.668 1.00 0.00 O +HETATM 3 C2 UNL 1 1.583 -0.490 0.117 1.00 0.00 C +HETATM 4 O2 UNL 1 1.588 -0.379 1.336 1.00 0.00 O +HETATM 5 C3 UNL 1 0.354 -0.783 -0.772 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.917 -0.167 -0.222 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.318 1.129 -0.586 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.479 1.692 -0.054 1.00 0.00 C +HETATM 9 C7 UNL 1 -3.251 0.972 0.855 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.862 -0.311 1.234 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.702 -0.877 0.701 1.00 0.00 C +HETATM 12 O3 UNL 1 0.532 -0.363 -2.127 1.00 0.00 O +HETATM 13 H1 UNL 1 4.107 -1.003 0.768 1.00 0.00 H +HETATM 14 H2 UNL 1 3.848 0.771 0.579 1.00 0.00 H +HETATM 15 H3 UNL 1 4.736 -0.147 -0.654 1.00 0.00 H +HETATM 16 H4 UNL 1 0.243 -1.873 -0.805 1.00 0.00 H +HETATM 17 H5 UNL 1 -0.728 1.704 -1.297 1.00 0.00 H +HETATM 18 H6 UNL 1 -2.780 2.693 -0.349 1.00 0.00 H +HETATM 19 H7 UNL 1 -4.153 1.412 1.271 1.00 0.00 H +HETATM 20 H8 UNL 1 -3.460 -0.871 1.948 1.00 0.00 H +HETATM 21 H9 UNL 1 -1.410 -1.875 1.020 1.00 0.00 H +HETATM 22 H10 UNL 1 1.451 -0.596 -2.357 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 12 16 +CONECT 6 7 7 11 +CONECT 7 8 17 +CONECT 8 9 9 18 +CONECT 9 10 19 +CONECT 10 11 11 20 +CONECT 11 21 +CONECT 12 22 +END diff --git a/structures_3d/ITATYELQCJRCCK-MRVPVSSYSA-N.sdf b/structures_3d/ITATYELQCJRCCK-MRVPVSSYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5e3398f59fc5e89a6d6623639f13f8befbd1d638 --- /dev/null +++ b/structures_3d/ITATYELQCJRCCK-MRVPVSSYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 3.9096 -0.1913 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7079 -0.4462 -0.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5827 -0.4905 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5880 -0.3791 1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3543 -0.7827 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9167 -0.1665 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3179 1.1287 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4792 1.6919 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2508 0.9717 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8619 -0.3114 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7015 -0.8769 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5325 -0.3626 -2.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1065 -1.0028 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8481 0.7709 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7360 -0.1467 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2435 -1.8734 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7283 1.7044 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7800 2.6934 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1534 1.4115 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4599 -0.8710 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4100 -1.8755 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4505 -0.5959 -2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 5 12 1 0 + 11 6 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 5 16 1 0 + 7 17 1 0 + 8 18 1 0 + 9 19 1 0 + 10 20 1 0 + 11 21 1 0 + 12 22 1 0 +M END diff --git a/structures_3d/ITATYELQCJRCCK-MRVPVSSYSA-N.xyz b/structures_3d/ITATYELQCJRCCK-MRVPVSSYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d27dc24a3c898ab09b00477e2e87d1d735c2e2cc --- /dev/null +++ b/structures_3d/ITATYELQCJRCCK-MRVPVSSYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C 3.909608 -0.191253 0.061083 +O 2.707885 -0.446195 -0.668483 +C 1.582696 -0.490498 0.117298 +O 1.587952 -0.379116 1.335970 +C 0.354323 -0.782748 -0.771686 +C -0.916689 -0.166508 -0.221720 +C -1.317915 1.128656 -0.586128 +C -2.479161 1.691915 -0.053649 +C -3.250843 0.971668 0.855229 +C -2.861906 -0.311354 1.233731 +C -1.701504 -0.876927 0.701158 +O 0.532463 -0.362563 -2.127317 +H 4.106523 -1.002812 0.768419 +H 3.848139 0.770867 0.579267 +H 4.736035 -0.146731 -0.653586 +H 0.243488 -1.873396 -0.804587 +H -0.728283 1.704406 -1.296922 +H -2.780047 2.693440 -0.349330 +H -4.153423 1.411526 1.270724 +H -3.459874 -0.870966 1.948233 +H -1.409971 -1.875494 1.019543 +H 1.450504 -0.595917 -2.357247 diff --git a/structures_3d/ITATYELQCJRCCK-QMMMGPOBSA-N.pdb b/structures_3d/ITATYELQCJRCCK-QMMMGPOBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fbd85973fb3545921332a08f93f134a41f850841 --- /dev/null +++ b/structures_3d/ITATYELQCJRCCK-QMMMGPOBSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 3.910 -0.191 0.061 1.00 0.00 C +HETATM 2 O1 UNL 1 2.708 -0.446 -0.668 1.00 0.00 O +HETATM 3 C2 UNL 1 1.583 -0.490 0.117 1.00 0.00 C +HETATM 4 O2 UNL 1 1.588 -0.379 1.336 1.00 0.00 O +HETATM 5 C3 UNL 1 0.354 -0.783 -0.772 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.917 -0.167 -0.222 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.318 1.129 -0.586 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.479 1.692 -0.054 1.00 0.00 C +HETATM 9 C7 UNL 1 -3.251 0.972 0.855 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.862 -0.311 1.234 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.702 -0.877 0.701 1.00 0.00 C +HETATM 12 O3 UNL 1 0.532 -0.363 -2.127 1.00 0.00 O +HETATM 13 H1 UNL 1 4.107 -1.003 0.768 1.00 0.00 H +HETATM 14 H2 UNL 1 3.848 0.771 0.579 1.00 0.00 H +HETATM 15 H3 UNL 1 4.736 -0.147 -0.654 1.00 0.00 H +HETATM 16 H4 UNL 1 0.243 -1.873 -0.805 1.00 0.00 H +HETATM 17 H5 UNL 1 -0.728 1.704 -1.297 1.00 0.00 H +HETATM 18 H6 UNL 1 -2.780 2.693 -0.349 1.00 0.00 H +HETATM 19 H7 UNL 1 -4.153 1.412 1.271 1.00 0.00 H +HETATM 20 H8 UNL 1 -3.460 -0.871 1.948 1.00 0.00 H +HETATM 21 H9 UNL 1 -1.410 -1.875 1.020 1.00 0.00 H +HETATM 22 H10 UNL 1 1.451 -0.596 -2.357 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 12 16 +CONECT 6 7 7 11 +CONECT 7 8 17 +CONECT 8 9 9 18 +CONECT 9 10 19 +CONECT 10 11 11 20 +CONECT 11 21 +CONECT 12 22 +END diff --git a/structures_3d/ITATYELQCJRCCK-QMMMGPOBSA-N.sdf b/structures_3d/ITATYELQCJRCCK-QMMMGPOBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5e3398f59fc5e89a6d6623639f13f8befbd1d638 --- /dev/null +++ b/structures_3d/ITATYELQCJRCCK-QMMMGPOBSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 3.9096 -0.1913 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7079 -0.4462 -0.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5827 -0.4905 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5880 -0.3791 1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3543 -0.7827 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9167 -0.1665 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3179 1.1287 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4792 1.6919 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2508 0.9717 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8619 -0.3114 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7015 -0.8769 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5325 -0.3626 -2.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1065 -1.0028 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8481 0.7709 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7360 -0.1467 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2435 -1.8734 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7283 1.7044 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7800 2.6934 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1534 1.4115 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4599 -0.8710 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4100 -1.8755 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4505 -0.5959 -2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 5 12 1 0 + 11 6 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 5 16 1 0 + 7 17 1 0 + 8 18 1 0 + 9 19 1 0 + 10 20 1 0 + 11 21 1 0 + 12 22 1 0 +M END diff --git a/structures_3d/ITATYELQCJRCCK-QMMMGPOBSA-N.xyz b/structures_3d/ITATYELQCJRCCK-QMMMGPOBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d27dc24a3c898ab09b00477e2e87d1d735c2e2cc --- /dev/null +++ b/structures_3d/ITATYELQCJRCCK-QMMMGPOBSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C 3.909608 -0.191253 0.061083 +O 2.707885 -0.446195 -0.668483 +C 1.582696 -0.490498 0.117298 +O 1.587952 -0.379116 1.335970 +C 0.354323 -0.782748 -0.771686 +C -0.916689 -0.166508 -0.221720 +C -1.317915 1.128656 -0.586128 +C -2.479161 1.691915 -0.053649 +C -3.250843 0.971668 0.855229 +C -2.861906 -0.311354 1.233731 +C -1.701504 -0.876927 0.701158 +O 0.532463 -0.362563 -2.127317 +H 4.106523 -1.002812 0.768419 +H 3.848139 0.770867 0.579267 +H 4.736035 -0.146731 -0.653586 +H 0.243488 -1.873396 -0.804587 +H -0.728283 1.704406 -1.296922 +H -2.780047 2.693440 -0.349330 +H -4.153423 1.411526 1.270724 +H -3.459874 -0.870966 1.948233 +H -1.409971 -1.875494 1.019543 +H 1.450504 -0.595917 -2.357247 diff --git a/structures_3d/IVHBBMHQKZBJEU-UHFFFAOYSA-N.pdb b/structures_3d/IVHBBMHQKZBJEU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bf8a155c274d08c575100abfa57b094d39dcc39d --- /dev/null +++ b/structures_3d/IVHBBMHQKZBJEU-UHFFFAOYSA-N.pdb @@ -0,0 +1,82 @@ +HETATM 1 C1 UNL 1 6.576 3.720 -0.652 1.00 0.00 C +HETATM 2 C2 UNL 1 5.745 2.454 -0.666 1.00 0.00 C +HETATM 3 C3 UNL 1 6.041 1.582 0.529 1.00 0.00 C +HETATM 4 C4 UNL 1 5.184 0.343 0.430 1.00 0.00 C +HETATM 5 O1 UNL 1 3.813 0.694 0.412 1.00 0.00 O +HETATM 6 C5 UNL 1 2.864 -0.345 0.320 1.00 0.00 C +HETATM 7 N1 UNL 1 3.295 -1.615 0.255 1.00 0.00 N +HETATM 8 C6 UNL 1 2.471 -2.657 0.168 1.00 0.00 C +HETATM 9 C7 UNL 1 2.949 -3.932 0.103 1.00 0.00 C +HETATM 10 C8 UNL 1 2.128 -5.044 0.010 1.00 0.00 C +HETATM 11 C9 UNL 1 0.754 -4.787 -0.014 1.00 0.00 C +HETATM 12 C10 UNL 1 0.276 -3.496 0.052 1.00 0.00 C +HETATM 13 C11 UNL 1 1.117 -2.419 0.143 1.00 0.00 C +HETATM 14 C12 UNL 1 0.632 -1.115 0.209 1.00 0.00 C +HETATM 15 C13 UNL 1 1.505 -0.056 0.299 1.00 0.00 C +HETATM 16 C14 UNL 1 -0.818 -0.973 0.182 1.00 0.00 C +HETATM 17 O2 UNL 1 -1.409 -1.050 1.293 1.00 0.00 O +HETATM 18 N2 UNL 1 -1.525 -0.759 -1.036 1.00 0.00 N +HETATM 19 C15 UNL 1 -2.960 -0.612 -1.119 1.00 0.00 C +HETATM 20 C16 UNL 1 -3.388 0.566 -0.332 1.00 0.00 C +HETATM 21 N3 UNL 1 -4.812 0.805 -0.341 1.00 0.00 N +HETATM 22 C17 UNL 1 -5.032 1.998 0.492 1.00 0.00 C +HETATM 23 C18 UNL 1 -4.462 3.204 -0.188 1.00 0.00 C +HETATM 24 C19 UNL 1 -5.563 -0.281 0.250 1.00 0.00 C +HETATM 25 C20 UNL 1 -7.039 0.059 0.186 1.00 0.00 C +HETATM 26 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 27 H1 UNL 1 6.898 3.912 -1.701 1.00 0.00 H +HETATM 28 H2 UNL 1 5.959 4.579 -0.318 1.00 0.00 H +HETATM 29 H3 UNL 1 7.464 3.536 0.001 1.00 0.00 H +HETATM 30 H4 UNL 1 5.960 1.868 -1.575 1.00 0.00 H +HETATM 31 H5 UNL 1 4.656 2.691 -0.598 1.00 0.00 H +HETATM 32 H6 UNL 1 7.117 1.303 0.495 1.00 0.00 H +HETATM 33 H7 UNL 1 5.802 2.147 1.455 1.00 0.00 H +HETATM 34 H8 UNL 1 5.457 -0.149 -0.545 1.00 0.00 H +HETATM 35 H9 UNL 1 5.396 -0.368 1.274 1.00 0.00 H +HETATM 36 H10 UNL 1 4.028 -4.135 0.123 1.00 0.00 H +HETATM 37 H11 UNL 1 2.514 -6.055 -0.041 1.00 0.00 H +HETATM 38 H12 UNL 1 0.036 -5.589 -0.083 1.00 0.00 H +HETATM 39 H13 UNL 1 -0.787 -3.319 0.034 1.00 0.00 H +HETATM 40 H14 UNL 1 1.131 0.945 0.349 1.00 0.00 H +HETATM 41 H15 UNL 1 -0.909 -0.714 -1.902 1.00 0.00 H +HETATM 42 H16 UNL 1 -3.221 -0.563 -2.195 1.00 0.00 H +HETATM 43 H17 UNL 1 -3.437 -1.536 -0.673 1.00 0.00 H +HETATM 44 H18 UNL 1 -2.929 1.495 -0.781 1.00 0.00 H +HETATM 45 H19 UNL 1 -2.981 0.510 0.692 1.00 0.00 H +HETATM 46 H20 UNL 1 -4.464 1.795 1.448 1.00 0.00 H +HETATM 47 H21 UNL 1 -6.083 2.124 0.779 1.00 0.00 H +HETATM 48 H22 UNL 1 -3.443 3.399 0.239 1.00 0.00 H +HETATM 49 H23 UNL 1 -5.116 4.108 -0.051 1.00 0.00 H +HETATM 50 H24 UNL 1 -4.348 3.049 -1.269 1.00 0.00 H +HETATM 51 H25 UNL 1 -5.425 -1.219 -0.325 1.00 0.00 H +HETATM 52 H26 UNL 1 -5.277 -0.390 1.316 1.00 0.00 H +HETATM 53 H27 UNL 1 -7.656 -0.873 0.016 1.00 0.00 H +HETATM 54 H28 UNL 1 -7.438 0.454 1.151 1.00 0.00 H +HETATM 55 H29 UNL 1 -7.249 0.708 -0.674 1.00 0.00 H +HETATM 56 H30 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 27 28 29 +CONECT 2 3 30 31 +CONECT 3 4 32 33 +CONECT 4 5 34 35 +CONECT 5 6 +CONECT 6 7 7 15 +CONECT 7 8 +CONECT 8 9 9 13 +CONECT 9 10 36 +CONECT 10 11 11 37 +CONECT 11 12 38 +CONECT 12 13 13 39 +CONECT 13 14 +CONECT 14 15 15 16 +CONECT 15 40 +CONECT 16 17 17 18 +CONECT 18 19 41 +CONECT 19 20 42 43 +CONECT 20 21 44 45 +CONECT 21 22 24 +CONECT 22 23 46 47 +CONECT 23 48 49 50 +CONECT 24 25 51 52 +CONECT 25 53 54 55 +CONECT 26 56 +END diff --git a/structures_3d/IVHBBMHQKZBJEU-UHFFFAOYSA-N.sdf b/structures_3d/IVHBBMHQKZBJEU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7f7db0fba829ca751f87471656fe8033573b4024 --- /dev/null +++ b/structures_3d/IVHBBMHQKZBJEU-UHFFFAOYSA-N.sdf @@ -0,0 +1,117 @@ + + RDKit 3D + + 56 56 0 0 0 0 0 0 0 0999 V2000 + 6.5755 3.7198 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7449 2.4539 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0407 1.5821 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1844 0.3425 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8133 0.6940 0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8641 -0.3451 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2951 -1.6148 0.2554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4711 -2.6568 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9485 -3.9317 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1284 -5.0438 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7536 -4.7873 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2762 -3.4959 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1174 -2.4192 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6323 -1.1151 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5052 -0.0559 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8180 -0.9726 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4089 -1.0497 1.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5246 -0.7586 -1.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9600 -0.6118 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3885 0.5662 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8119 0.8048 -0.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0319 1.9985 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4624 3.2041 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5629 -0.2811 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0387 0.0592 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6829 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8983 3.9124 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9592 4.5786 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4644 3.5363 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9603 1.8683 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6555 2.6910 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1174 1.3026 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8017 2.1472 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4575 -0.1490 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3962 -0.3678 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0276 -4.1355 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5140 -6.0552 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0359 -5.5885 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7873 -3.3185 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1314 0.9450 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9088 -0.7139 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2206 -0.5630 -2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4369 -1.5356 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9287 1.4952 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9809 0.5100 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4641 1.7947 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0834 2.1241 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4426 3.3986 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1164 4.1079 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3476 3.0486 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4249 -1.2190 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2770 -0.3895 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6560 -0.8732 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4384 0.4544 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2491 0.7081 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6829 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 21 24 1 0 + 24 25 1 0 + 15 6 1 0 + 13 8 1 0 + 1 27 1 0 + 1 28 1 0 + 1 29 1 0 + 2 30 1 0 + 2 31 1 0 + 3 32 1 0 + 3 33 1 0 + 4 34 1 0 + 4 35 1 0 + 9 36 1 0 + 10 37 1 0 + 11 38 1 0 + 12 39 1 0 + 15 40 1 0 + 18 41 1 0 + 19 42 1 0 + 19 43 1 0 + 20 44 1 0 + 20 45 1 0 + 22 46 1 0 + 22 47 1 0 + 23 48 1 0 + 23 49 1 0 + 23 50 1 0 + 24 51 1 0 + 24 52 1 0 + 25 53 1 0 + 25 54 1 0 + 25 55 1 0 + 26 56 1 0 +M END diff --git a/structures_3d/IVHBBMHQKZBJEU-UHFFFAOYSA-N.xyz b/structures_3d/IVHBBMHQKZBJEU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f8015f7b232a6c80199be74034397f35a98a9473 --- /dev/null +++ b/structures_3d/IVHBBMHQKZBJEU-UHFFFAOYSA-N.xyz @@ -0,0 +1,58 @@ +56 + +C 6.575541 3.719798 -0.651934 +C 5.744880 2.453886 -0.665773 +C 6.040682 1.582079 0.529471 +C 5.184445 0.342550 0.429541 +O 3.813320 0.694028 0.411590 +C 2.864133 -0.345075 0.320472 +N 3.295065 -1.614796 0.255418 +C 2.471143 -2.656833 0.167905 +C 2.948529 -3.931664 0.102590 +C 2.128399 -5.043757 0.009910 +C 0.753592 -4.787309 -0.013771 +C 0.276194 -3.495853 0.052280 +C 1.117370 -2.419164 0.143367 +C 0.632339 -1.115082 0.208930 +C 1.505198 -0.055925 0.298833 +C -0.817967 -0.972568 0.182426 +O -1.408856 -1.049717 1.292807 +N -1.524562 -0.758637 -1.035540 +C -2.960017 -0.611845 -1.118505 +C -3.388473 0.566181 -0.332089 +N -4.811884 0.804785 -0.340961 +C -5.031904 1.998470 0.491838 +C -4.462370 3.204115 -0.188225 +C -5.562940 -0.281099 0.249930 +C -7.038714 0.059209 0.186246 +Cl 0.682853 0.000000 0.000000 +H 6.898311 3.912375 -1.700963 +H 5.959158 4.578568 -0.317779 +H 7.464402 3.536258 0.001379 +H 5.960330 1.868317 -1.575044 +H 4.655542 2.690995 -0.597929 +H 7.117371 1.302648 0.494787 +H 5.801663 2.147197 1.454920 +H 5.457485 -0.149002 -0.544748 +H 5.396218 -0.367774 1.273803 +H 4.027639 -4.135465 0.123132 +H 2.514024 -6.055229 -0.040679 +H 0.035873 -5.588518 -0.083317 +H -0.787300 -3.318520 0.033618 +H 1.131433 0.944957 0.349299 +H -0.908788 -0.713870 -1.902303 +H -3.220563 -0.563044 -2.195165 +H -3.436921 -1.535555 -0.672773 +H -2.928703 1.495186 -0.780818 +H -2.980868 0.509977 0.692140 +H -4.464062 1.794735 1.448043 +H -6.083412 2.124068 0.778879 +H -3.442602 3.398573 0.238777 +H -5.116387 4.107914 -0.051478 +H -4.347572 3.048573 -1.269125 +H -5.424910 -1.218955 -0.324716 +H -5.277044 -0.389530 1.316144 +H -7.655992 -0.873159 0.015535 +H -7.438377 0.454437 1.151293 +H -7.249094 0.708068 -0.673710 +H -0.682853 0.000000 0.000000 diff --git a/structures_3d/IVHDZUFNZLETBM-UHFFFAOYSA-N.pdb b/structures_3d/IVHDZUFNZLETBM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..33e7c22d752346a6cb42a56f7767837c14af9e6b --- /dev/null +++ b/structures_3d/IVHDZUFNZLETBM-UHFFFAOYSA-N.pdb @@ -0,0 +1,52 @@ +HETATM 1 C1 UNL 1 -5.132 2.048 0.853 1.00 0.00 C +HETATM 2 N1 UNL 1 -5.015 0.726 0.265 1.00 0.00 N +HETATM 3 C2 UNL 1 -3.769 0.100 0.190 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.552 0.789 0.222 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.340 0.110 0.059 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.314 -1.266 -0.162 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.519 -1.963 -0.233 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.730 -1.279 -0.072 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.029 -1.935 -0.330 1.00 0.00 C +HETATM 10 C9 UNL 1 1.099 -1.209 -0.278 1.00 0.00 C +HETATM 11 C10 UNL 1 2.388 -1.857 -0.446 1.00 0.00 C +HETATM 12 C11 UNL 1 3.531 -1.156 -0.410 1.00 0.00 C +HETATM 13 C12 UNL 1 3.498 0.320 -0.192 1.00 0.00 C +HETATM 14 N2 UNL 1 4.556 1.061 -0.154 1.00 0.00 N1+ +HETATM 15 C13 UNL 1 5.985 0.723 -0.299 1.00 0.00 C +HETATM 16 C14 UNL 1 2.163 0.964 -0.010 1.00 0.00 C +HETATM 17 C15 UNL 1 1.041 0.232 -0.053 1.00 0.00 C +HETATM 18 O1 UNL 1 -0.188 0.862 0.118 1.00 0.00 O +HETATM 19 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 20 H1 UNL 1 -4.737 2.067 1.874 1.00 0.00 H +HETATM 21 H2 UNL 1 -4.622 2.802 0.246 1.00 0.00 H +HETATM 22 H3 UNL 1 -6.190 2.329 0.898 1.00 0.00 H +HETATM 23 H4 UNL 1 -5.748 0.092 0.576 1.00 0.00 H +HETATM 24 H5 UNL 1 -2.526 1.864 0.367 1.00 0.00 H +HETATM 25 H6 UNL 1 -2.539 -3.033 -0.423 1.00 0.00 H +HETATM 26 H7 UNL 1 -4.659 -1.839 -0.158 1.00 0.00 H +HETATM 27 H8 UNL 1 -0.032 -3.008 -0.496 1.00 0.00 H +HETATM 28 H9 UNL 1 2.413 -2.934 -0.606 1.00 0.00 H +HETATM 29 H10 UNL 1 4.471 -1.679 -0.540 1.00 0.00 H +HETATM 30 H11 UNL 1 4.415 2.064 0.003 1.00 0.00 H +HETATM 31 H12 UNL 1 6.122 -0.343 -0.479 1.00 0.00 H +HETATM 32 H13 UNL 1 6.376 1.298 -1.142 1.00 0.00 H +HETATM 33 H14 UNL 1 6.490 1.017 0.623 1.00 0.00 H +HETATM 34 H15 UNL 1 2.092 2.034 0.157 1.00 0.00 H +CONECT 1 2 20 21 22 +CONECT 2 3 23 +CONECT 3 4 4 8 +CONECT 4 5 24 +CONECT 5 6 6 18 +CONECT 6 7 9 +CONECT 7 8 8 25 +CONECT 8 26 +CONECT 9 10 10 27 +CONECT 10 11 17 +CONECT 11 12 12 28 +CONECT 12 13 29 +CONECT 13 14 14 16 +CONECT 14 15 30 +CONECT 15 31 32 33 +CONECT 16 17 17 34 +CONECT 17 18 +END diff --git a/structures_3d/IVHDZUFNZLETBM-UHFFFAOYSA-N.sdf b/structures_3d/IVHDZUFNZLETBM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..32161d5bf190271ee53a6622d7091bcc364ad230 --- /dev/null +++ b/structures_3d/IVHDZUFNZLETBM-UHFFFAOYSA-N.sdf @@ -0,0 +1,75 @@ + + RDKit 3D + + 34 35 0 0 0 0 0 0 0 0999 V2000 + -5.1325 2.0482 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0147 0.7257 0.2654 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7685 0.0999 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5519 0.7892 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3400 0.1100 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3143 -1.2665 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5187 -1.9627 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7295 -1.2787 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0288 -1.9352 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0993 -1.2087 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3882 -1.8572 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5310 -1.1563 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4981 0.3203 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5563 1.0605 -0.1536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9850 0.7227 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1631 0.9640 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0407 0.2323 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1881 0.8616 0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7371 2.0665 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6223 2.8023 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1897 2.3286 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7482 0.0920 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5260 1.8639 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5388 -3.0327 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6585 -1.8393 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0316 -3.0077 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4126 -2.9335 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4708 -1.6794 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4152 2.0641 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1220 -0.3433 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3757 1.2981 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4897 1.0173 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0915 2.0339 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 3 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 8 3 1 0 + 18 5 1 0 + 17 10 1 0 + 1 20 1 0 + 1 21 1 0 + 1 22 1 0 + 2 23 1 0 + 4 24 1 0 + 7 25 1 0 + 8 26 1 0 + 9 27 1 0 + 11 28 1 0 + 12 29 1 0 + 14 30 1 0 + 15 31 1 0 + 15 32 1 0 + 15 33 1 0 + 16 34 1 0 +M CHG 2 14 1 19 -1 +M END diff --git a/structures_3d/IVHDZUFNZLETBM-UHFFFAOYSA-N.xyz b/structures_3d/IVHDZUFNZLETBM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dc7145205706166f006682e7725d26c16a377abe --- /dev/null +++ b/structures_3d/IVHDZUFNZLETBM-UHFFFAOYSA-N.xyz @@ -0,0 +1,36 @@ +34 + +C -5.132454 2.048221 0.853069 +N -5.014678 0.725653 0.265375 +C -3.768538 0.099857 0.190474 +C -2.551878 0.789170 0.222181 +C -1.339980 0.109993 0.059482 +C -1.314311 -1.266473 -0.162084 +C -2.518684 -1.962739 -0.232652 +C -3.729502 -1.278717 -0.071837 +C -0.028817 -1.935243 -0.329801 +C 1.099332 -1.208666 -0.277635 +C 2.388158 -1.857176 -0.446171 +C 3.530964 -1.156340 -0.409606 +C 3.498115 0.320291 -0.192146 +N 4.556303 1.060545 -0.153646 +C 5.985029 0.722739 -0.299416 +C 2.163138 0.964020 -0.010276 +C 1.040744 0.232333 -0.053094 +O -0.188084 0.861566 0.118332 +Cl 0.000000 0.000000 0.000000 +H -4.737072 2.066542 1.873981 +H -4.622281 2.802346 0.245553 +H -6.189716 2.328622 0.897678 +H -5.748209 0.091973 0.576197 +H -2.526011 1.863927 0.367147 +H -2.538847 -3.032655 -0.423466 +H -4.658525 -1.839262 -0.157853 +H -0.031615 -3.007688 -0.495773 +H 2.412589 -2.933529 -0.605509 +H 4.470768 -1.679352 -0.540399 +H 4.415154 2.064111 0.002898 +H 6.122045 -0.343308 -0.478669 +H 6.375663 1.298074 -1.141824 +H 6.489688 1.017274 0.623484 +H 2.091513 2.033890 0.156726 diff --git a/structures_3d/IWOUKMZUPDVPGQ-UHFFFAOYSA-N.pdb b/structures_3d/IWOUKMZUPDVPGQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c5f536f0367a3c582cb2d8c93b0cee9e74d73dd --- /dev/null +++ b/structures_3d/IWOUKMZUPDVPGQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,6 @@ +HETATM 1 N1 UNL 1 0.000 0.000 0.096 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -0.265 0.998 0.786 1.00 0.00 O +HETATM 3 O2 UNL 1 -0.904 -0.584 -0.525 1.00 0.00 O1- +HETATM 4 O3 UNL 1 1.169 -0.414 0.027 1.00 0.00 O1- +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/IWOUKMZUPDVPGQ-UHFFFAOYSA-N.sdf b/structures_3d/IWOUKMZUPDVPGQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bc451cb751e59c2ac508b49fc1b8fba7057f6865 --- /dev/null +++ b/structures_3d/IWOUKMZUPDVPGQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,13 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2653 0.9981 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9037 -0.5837 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1689 -0.4145 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 3 1 1 3 -1 4 -1 +M END diff --git a/structures_3d/IWOUKMZUPDVPGQ-UHFFFAOYSA-N.xyz b/structures_3d/IWOUKMZUPDVPGQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..763a27c1a3234ea5fd0db2a7ee5bbf3db18d7a5e --- /dev/null +++ b/structures_3d/IWOUKMZUPDVPGQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,6 @@ +4 + +N 0.000000 0.000000 0.096019 +O -0.265293 0.998148 0.786191 +O -0.903657 -0.583656 -0.525083 +O 1.168950 -0.414492 0.026948 diff --git a/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-M.pdb b/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..53f67a3561fadaa6e832ff4d6e7f85d1f0f18c6c --- /dev/null +++ b/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-M.pdb @@ -0,0 +1,28 @@ +HETATM 1 O1 UNL 1 2.147 0.590 -1.404 1.00 0.00 O +HETATM 2 C1 UNL 1 1.594 -0.390 -0.481 1.00 0.00 C +HETATM 3 C2 UNL 1 0.120 -0.132 -0.244 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.668 -1.117 0.372 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.031 -0.910 0.599 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.628 0.287 0.213 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.861 1.279 -0.395 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.497 1.071 -0.619 1.00 0.00 C +HETATM 9 C8 UNL 1 2.439 -0.370 0.837 1.00 0.00 C +HETATM 10 O2 UNL 1 3.271 0.595 0.883 1.00 0.00 O1- +HETATM 11 O3 UNL 1 2.263 -1.321 1.651 1.00 0.00 O +HETATM 12 H1 UNL 1 2.862 0.988 -0.847 1.00 0.00 H +HETATM 13 H2 UNL 1 1.720 -1.365 -0.967 1.00 0.00 H +HETATM 14 H3 UNL 1 -0.204 -2.047 0.698 1.00 0.00 H +HETATM 15 H4 UNL 1 -2.616 -1.683 1.089 1.00 0.00 H +HETATM 16 H5 UNL 1 -3.685 0.451 0.395 1.00 0.00 H +HETATM 17 H6 UNL 1 -2.316 2.218 -0.691 1.00 0.00 H +HETATM 18 H7 UNL 1 0.091 1.855 -1.090 1.00 0.00 H +CONECT 1 2 12 +CONECT 2 3 9 13 +CONECT 3 4 4 8 +CONECT 4 5 14 +CONECT 5 6 6 15 +CONECT 6 7 16 +CONECT 7 8 8 17 +CONECT 8 18 +CONECT 9 10 11 11 +END diff --git a/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-M.sdf b/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2f5ab700d74ecb272eda27a7d67df134799b3f60 --- /dev/null +++ b/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-M.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 2.1467 0.5902 -1.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5942 -0.3902 -0.4814 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1201 -0.1316 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6683 -1.1169 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0307 -0.9104 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6279 0.2872 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8609 1.2786 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4974 1.0708 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4386 -0.3704 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2708 0.5949 0.8832 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2626 -1.3209 1.6506 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8618 0.9884 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7201 -1.3647 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2038 -2.0469 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6158 -1.6831 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6852 0.4512 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3162 2.2184 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0911 1.8553 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 2 9 1 0 + 9 10 1 0 + 9 11 2 0 + 8 3 1 0 + 1 12 1 0 + 2 13 1 6 + 4 14 1 0 + 5 15 1 0 + 6 16 1 0 + 7 17 1 0 + 8 18 1 0 +M CHG 1 10 -1 +M END diff --git a/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-M.xyz b/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8ba608fffbd4abe06f8a69449c9792329927c5e3 --- /dev/null +++ b/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-M.xyz @@ -0,0 +1,20 @@ +18 + +O 2.146703 0.590243 -1.403632 +C 1.594245 -0.390206 -0.481379 +C 0.120064 -0.131587 -0.243688 +C -0.668259 -1.116939 0.372023 +C -2.030732 -0.910404 0.599459 +C -2.627899 0.287204 0.213329 +C -1.860881 1.278614 -0.394703 +C -0.497395 1.070824 -0.619299 +C 2.438612 -0.370388 0.837212 +O 3.270821 0.594920 0.883153 +O 2.262631 -1.320907 1.650589 +H 2.861821 0.988391 -0.846841 +H 1.720102 -1.364728 -0.966887 +H -0.203826 -2.046898 0.698396 +H -2.615752 -1.683082 1.088607 +H -3.685230 0.451220 0.394802 +H -2.316166 2.218389 -0.691331 +H 0.091144 1.855331 -1.089808 diff --git a/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-N.pdb b/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..47c8f848f53c1cd9f4aec7ccddce649199299021 --- /dev/null +++ b/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-N.pdb @@ -0,0 +1,30 @@ +HETATM 1 C1 UNL 1 -2.779 -0.093 -0.013 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.077 -1.119 -0.642 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.691 -1.208 -0.502 1.00 0.00 C +HETATM 4 C4 UNL 1 0.012 -0.271 0.273 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.709 0.761 0.896 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.095 0.847 0.755 1.00 0.00 C +HETATM 7 C7 UNL 1 1.518 -0.358 0.395 1.00 0.00 C +HETATM 8 C8 UNL 1 2.247 0.551 -0.601 1.00 0.00 C +HETATM 9 O1 UNL 1 3.114 1.363 -0.303 1.00 0.00 O +HETATM 10 O2 UNL 1 1.919 0.351 -1.893 1.00 0.00 O +HETATM 11 O3 UNL 1 1.899 -0.051 1.740 1.00 0.00 O +HETATM 12 H1 UNL 1 -3.858 -0.026 -0.121 1.00 0.00 H +HETATM 13 H2 UNL 1 -2.610 -1.851 -1.243 1.00 0.00 H +HETATM 14 H3 UNL 1 -0.160 -2.012 -1.007 1.00 0.00 H +HETATM 15 H4 UNL 1 -0.190 1.499 1.505 1.00 0.00 H +HETATM 16 H5 UNL 1 -2.641 1.647 1.249 1.00 0.00 H +HETATM 17 H6 UNL 1 1.860 -1.383 0.210 1.00 0.00 H +HETATM 18 H7 UNL 1 2.454 1.008 -2.387 1.00 0.00 H +HETATM 19 H8 UNL 1 2.789 0.347 1.688 1.00 0.00 H +CONECT 1 2 2 6 12 +CONECT 2 3 13 +CONECT 3 4 4 14 +CONECT 4 5 7 +CONECT 5 6 6 15 +CONECT 6 16 +CONECT 7 8 11 17 +CONECT 8 9 9 10 +CONECT 10 18 +CONECT 11 19 +END diff --git a/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-N.sdf b/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0167faa31276fbfd20b68a85fac5d49ec021052e --- /dev/null +++ b/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-N.sdf @@ -0,0 +1,43 @@ + + RDKit 3D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -2.7786 -0.0928 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0772 -1.1193 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6907 -1.2079 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0115 -0.2712 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7091 0.7606 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0953 0.8469 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5183 -0.3584 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2467 0.5515 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1140 1.3627 -0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9192 0.3513 -1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8988 -0.0507 1.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8579 -0.0257 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6099 -1.8515 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1604 -2.0123 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1904 1.4988 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6409 1.6466 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8596 -1.3834 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4535 1.0077 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7886 0.3469 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 11 1 0 + 6 1 1 0 + 1 12 1 0 + 2 13 1 0 + 3 14 1 0 + 5 15 1 0 + 6 16 1 0 + 7 17 1 0 + 10 18 1 0 + 11 19 1 0 +M END diff --git a/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-N.xyz b/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bef07be776301610bdcbd9054471d1d83856ffe8 --- /dev/null +++ b/structures_3d/IWYDHOAUDWTVEP-SSDOTTSWSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C -2.778610 -0.092824 -0.012994 +C -2.077161 -1.119307 -0.641831 +C -0.690650 -1.207856 -0.501761 +C 0.011545 -0.271245 0.273302 +C -0.709055 0.760630 0.895813 +C -2.095302 0.846943 0.755479 +C 1.518289 -0.358376 0.394676 +C 2.246680 0.551453 -0.601448 +O 3.114038 1.362701 -0.302622 +O 1.919172 0.351337 -1.893343 +O 1.898847 -0.050650 1.740348 +H -3.857877 -0.025674 -0.120680 +H -2.609877 -1.851478 -1.243032 +H -0.160431 -2.012289 -1.007046 +H -0.190449 1.498808 1.504979 +H -2.640940 1.646633 1.249417 +H 1.859632 -1.383388 0.210154 +H 2.453521 1.007652 -2.387330 +H 2.788629 0.346931 1.687920 diff --git a/structures_3d/IWYDHOAUDWTVEP-UHFFFAOYSA-N.pdb b/structures_3d/IWYDHOAUDWTVEP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..47c8f848f53c1cd9f4aec7ccddce649199299021 --- /dev/null +++ b/structures_3d/IWYDHOAUDWTVEP-UHFFFAOYSA-N.pdb @@ -0,0 +1,30 @@ +HETATM 1 C1 UNL 1 -2.779 -0.093 -0.013 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.077 -1.119 -0.642 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.691 -1.208 -0.502 1.00 0.00 C +HETATM 4 C4 UNL 1 0.012 -0.271 0.273 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.709 0.761 0.896 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.095 0.847 0.755 1.00 0.00 C +HETATM 7 C7 UNL 1 1.518 -0.358 0.395 1.00 0.00 C +HETATM 8 C8 UNL 1 2.247 0.551 -0.601 1.00 0.00 C +HETATM 9 O1 UNL 1 3.114 1.363 -0.303 1.00 0.00 O +HETATM 10 O2 UNL 1 1.919 0.351 -1.893 1.00 0.00 O +HETATM 11 O3 UNL 1 1.899 -0.051 1.740 1.00 0.00 O +HETATM 12 H1 UNL 1 -3.858 -0.026 -0.121 1.00 0.00 H +HETATM 13 H2 UNL 1 -2.610 -1.851 -1.243 1.00 0.00 H +HETATM 14 H3 UNL 1 -0.160 -2.012 -1.007 1.00 0.00 H +HETATM 15 H4 UNL 1 -0.190 1.499 1.505 1.00 0.00 H +HETATM 16 H5 UNL 1 -2.641 1.647 1.249 1.00 0.00 H +HETATM 17 H6 UNL 1 1.860 -1.383 0.210 1.00 0.00 H +HETATM 18 H7 UNL 1 2.454 1.008 -2.387 1.00 0.00 H +HETATM 19 H8 UNL 1 2.789 0.347 1.688 1.00 0.00 H +CONECT 1 2 2 6 12 +CONECT 2 3 13 +CONECT 3 4 4 14 +CONECT 4 5 7 +CONECT 5 6 6 15 +CONECT 6 16 +CONECT 7 8 11 17 +CONECT 8 9 9 10 +CONECT 10 18 +CONECT 11 19 +END diff --git a/structures_3d/IWYDHOAUDWTVEP-UHFFFAOYSA-N.sdf b/structures_3d/IWYDHOAUDWTVEP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0167faa31276fbfd20b68a85fac5d49ec021052e --- /dev/null +++ b/structures_3d/IWYDHOAUDWTVEP-UHFFFAOYSA-N.sdf @@ -0,0 +1,43 @@ + + RDKit 3D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -2.7786 -0.0928 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0772 -1.1193 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6907 -1.2079 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0115 -0.2712 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7091 0.7606 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0953 0.8469 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5183 -0.3584 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2467 0.5515 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1140 1.3627 -0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9192 0.3513 -1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8988 -0.0507 1.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8579 -0.0257 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6099 -1.8515 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1604 -2.0123 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1904 1.4988 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6409 1.6466 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8596 -1.3834 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4535 1.0077 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7886 0.3469 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 11 1 0 + 6 1 1 0 + 1 12 1 0 + 2 13 1 0 + 3 14 1 0 + 5 15 1 0 + 6 16 1 0 + 7 17 1 0 + 10 18 1 0 + 11 19 1 0 +M END diff --git a/structures_3d/IWYDHOAUDWTVEP-UHFFFAOYSA-N.xyz b/structures_3d/IWYDHOAUDWTVEP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bef07be776301610bdcbd9054471d1d83856ffe8 --- /dev/null +++ b/structures_3d/IWYDHOAUDWTVEP-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C -2.778610 -0.092824 -0.012994 +C -2.077161 -1.119307 -0.641831 +C -0.690650 -1.207856 -0.501761 +C 0.011545 -0.271245 0.273302 +C -0.709055 0.760630 0.895813 +C -2.095302 0.846943 0.755479 +C 1.518289 -0.358376 0.394676 +C 2.246680 0.551453 -0.601448 +O 3.114038 1.362701 -0.302622 +O 1.919172 0.351337 -1.893343 +O 1.898847 -0.050650 1.740348 +H -3.857877 -0.025674 -0.120680 +H -2.609877 -1.851478 -1.243032 +H -0.160431 -2.012289 -1.007046 +H -0.190449 1.498808 1.504979 +H -2.640940 1.646633 1.249417 +H 1.859632 -1.383388 0.210154 +H 2.453521 1.007652 -2.387330 +H 2.788629 0.346931 1.687920 diff --git a/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-M.pdb b/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..279053b44e24edcf94e11f38cb02d52d125ce50a --- /dev/null +++ b/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-M.pdb @@ -0,0 +1,28 @@ +HETATM 1 O1 UNL 1 2.199 -1.401 -0.360 1.00 0.00 O +HETATM 2 C1 UNL 1 1.616 -0.082 -0.553 1.00 0.00 C +HETATM 3 C2 UNL 1 0.131 -0.102 -0.252 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.480 -1.171 0.420 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.854 -1.166 0.677 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.637 -0.088 0.269 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.046 0.986 -0.393 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.673 0.978 -0.651 1.00 0.00 C +HETATM 9 C8 UNL 1 2.404 0.948 0.325 1.00 0.00 C +HETATM 10 O2 UNL 1 2.203 2.174 0.099 1.00 0.00 O1- +HETATM 11 O3 UNL 1 3.225 0.394 1.129 1.00 0.00 O +HETATM 12 H1 UNL 1 2.886 -1.204 0.324 1.00 0.00 H +HETATM 13 H2 UNL 1 1.771 0.164 -1.610 1.00 0.00 H +HETATM 14 H3 UNL 1 0.121 -2.016 0.748 1.00 0.00 H +HETATM 15 H4 UNL 1 -2.304 -2.003 1.201 1.00 0.00 H +HETATM 16 H5 UNL 1 -3.702 -0.080 0.476 1.00 0.00 H +HETATM 17 H6 UNL 1 -2.644 1.838 -0.700 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.215 1.832 -1.148 1.00 0.00 H +CONECT 1 2 12 +CONECT 2 3 9 13 +CONECT 3 4 4 8 +CONECT 4 5 14 +CONECT 5 6 6 15 +CONECT 6 7 16 +CONECT 7 8 8 17 +CONECT 8 18 +CONECT 9 10 11 11 +END diff --git a/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-M.sdf b/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..35835158ec5082e114f82d052177ca26eea9bcc2 --- /dev/null +++ b/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-M.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 2.1985 -1.4013 -0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6165 -0.0818 -0.5532 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1314 -0.1017 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4803 -1.1708 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8538 -1.1657 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6370 -0.0880 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0461 0.9857 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6735 0.9775 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4044 0.9476 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2027 2.1741 0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2255 0.3936 1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8861 -1.2040 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7712 0.1641 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1206 -2.0159 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3045 -2.0029 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7024 -0.0801 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6443 1.8378 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2150 1.8318 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 2 9 1 0 + 9 10 1 0 + 9 11 2 0 + 8 3 1 0 + 1 12 1 0 + 2 13 1 6 + 4 14 1 0 + 5 15 1 0 + 6 16 1 0 + 7 17 1 0 + 8 18 1 0 +M CHG 1 10 -1 +M END diff --git a/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-M.xyz b/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7eef0d06b03e423d9b9c3e64e70c7816f902280c --- /dev/null +++ b/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-M.xyz @@ -0,0 +1,20 @@ +18 + +O 2.198542 -1.401256 -0.360302 +C 1.616450 -0.081783 -0.553179 +C 0.131356 -0.101718 -0.252032 +C -0.480313 -1.170844 0.419507 +C -1.853812 -1.165681 0.676777 +C -2.636970 -0.087958 0.269238 +C -2.046060 0.985705 -0.392610 +C -0.673465 0.977530 -0.650740 +C 2.404412 0.947595 0.325184 +O 2.202686 2.174089 0.099227 +O 3.225488 0.393609 1.128579 +H 2.886103 -1.204001 0.324007 +H 1.771201 0.164096 -1.609991 +H 0.120567 -2.015923 0.748109 +H -2.304473 -2.002906 1.200616 +H -3.702396 -0.080135 0.475599 +H -2.644313 1.837798 -0.700144 +H -0.215003 1.831782 -1.147843 diff --git a/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-N.pdb b/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..47c8f848f53c1cd9f4aec7ccddce649199299021 --- /dev/null +++ b/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-N.pdb @@ -0,0 +1,30 @@ +HETATM 1 C1 UNL 1 -2.779 -0.093 -0.013 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.077 -1.119 -0.642 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.691 -1.208 -0.502 1.00 0.00 C +HETATM 4 C4 UNL 1 0.012 -0.271 0.273 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.709 0.761 0.896 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.095 0.847 0.755 1.00 0.00 C +HETATM 7 C7 UNL 1 1.518 -0.358 0.395 1.00 0.00 C +HETATM 8 C8 UNL 1 2.247 0.551 -0.601 1.00 0.00 C +HETATM 9 O1 UNL 1 3.114 1.363 -0.303 1.00 0.00 O +HETATM 10 O2 UNL 1 1.919 0.351 -1.893 1.00 0.00 O +HETATM 11 O3 UNL 1 1.899 -0.051 1.740 1.00 0.00 O +HETATM 12 H1 UNL 1 -3.858 -0.026 -0.121 1.00 0.00 H +HETATM 13 H2 UNL 1 -2.610 -1.851 -1.243 1.00 0.00 H +HETATM 14 H3 UNL 1 -0.160 -2.012 -1.007 1.00 0.00 H +HETATM 15 H4 UNL 1 -0.190 1.499 1.505 1.00 0.00 H +HETATM 16 H5 UNL 1 -2.641 1.647 1.249 1.00 0.00 H +HETATM 17 H6 UNL 1 1.860 -1.383 0.210 1.00 0.00 H +HETATM 18 H7 UNL 1 2.454 1.008 -2.387 1.00 0.00 H +HETATM 19 H8 UNL 1 2.789 0.347 1.688 1.00 0.00 H +CONECT 1 2 2 6 12 +CONECT 2 3 13 +CONECT 3 4 4 14 +CONECT 4 5 7 +CONECT 5 6 6 15 +CONECT 6 16 +CONECT 7 8 11 17 +CONECT 8 9 9 10 +CONECT 10 18 +CONECT 11 19 +END diff --git a/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-N.sdf b/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0167faa31276fbfd20b68a85fac5d49ec021052e --- /dev/null +++ b/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-N.sdf @@ -0,0 +1,43 @@ + + RDKit 3D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -2.7786 -0.0928 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0772 -1.1193 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6907 -1.2079 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0115 -0.2712 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7091 0.7606 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0953 0.8469 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5183 -0.3584 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2467 0.5515 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1140 1.3627 -0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9192 0.3513 -1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8988 -0.0507 1.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8579 -0.0257 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6099 -1.8515 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1604 -2.0123 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1904 1.4988 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6409 1.6466 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8596 -1.3834 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4535 1.0077 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7886 0.3469 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 11 1 0 + 6 1 1 0 + 1 12 1 0 + 2 13 1 0 + 3 14 1 0 + 5 15 1 0 + 6 16 1 0 + 7 17 1 0 + 10 18 1 0 + 11 19 1 0 +M END diff --git a/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-N.xyz b/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bef07be776301610bdcbd9054471d1d83856ffe8 --- /dev/null +++ b/structures_3d/IWYDHOAUDWTVEP-ZETCQYMHSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C -2.778610 -0.092824 -0.012994 +C -2.077161 -1.119307 -0.641831 +C -0.690650 -1.207856 -0.501761 +C 0.011545 -0.271245 0.273302 +C -0.709055 0.760630 0.895813 +C -2.095302 0.846943 0.755479 +C 1.518289 -0.358376 0.394676 +C 2.246680 0.551453 -0.601448 +O 3.114038 1.362701 -0.302622 +O 1.919172 0.351337 -1.893343 +O 1.898847 -0.050650 1.740348 +H -3.857877 -0.025674 -0.120680 +H -2.609877 -1.851478 -1.243032 +H -0.160431 -2.012289 -1.007046 +H -0.190449 1.498808 1.504979 +H -2.640940 1.646633 1.249417 +H 1.859632 -1.383388 0.210154 +H 2.453521 1.007652 -2.387330 +H 2.788629 0.346931 1.687920 diff --git a/structures_3d/IXBPPZBJIFNGJJ-UHFFFAOYSA-N.pdb b/structures_3d/IXBPPZBJIFNGJJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..88ce66b4a9ee742c7358991336cb34cc89d9e18f --- /dev/null +++ b/structures_3d/IXBPPZBJIFNGJJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,10 @@ +HETATM 1 C1 UNL 1 1.168 0.005 -0.314 1.00 0.00 C +HETATM 2 N1 UNL 1 2.170 -0.542 -0.101 1.00 0.00 N +HETATM 3 N2 UNL 1 -0.067 0.728 -0.615 1.00 0.00 N1- +HETATM 4 C2 UNL 1 -1.181 0.128 0.119 1.00 0.00 C +HETATM 5 N3 UNL 1 -2.091 -0.319 0.684 1.00 0.00 N +HETATM 6 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +CONECT 1 2 2 2 3 +CONECT 3 4 +CONECT 4 5 5 5 +END diff --git a/structures_3d/IXBPPZBJIFNGJJ-UHFFFAOYSA-N.sdf b/structures_3d/IXBPPZBJIFNGJJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7b040cd1402249d443c52d8c4497867fe7665847 --- /dev/null +++ b/structures_3d/IXBPPZBJIFNGJJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,16 @@ + + RDKit 3D + + 6 4 0 0 0 0 0 0 0 0999 V2000 + 1.1684 0.0051 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1702 -0.5422 -0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0666 0.7276 -0.6146 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1806 0.1283 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0913 -0.3188 0.6836 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 3 0 + 1 3 1 0 + 3 4 1 0 + 4 5 3 0 +M CHG 2 3 -1 6 1 +M END diff --git a/structures_3d/IXBPPZBJIFNGJJ-UHFFFAOYSA-N.xyz b/structures_3d/IXBPPZBJIFNGJJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e735154f430176ec2122166f12efd47c120b0529 --- /dev/null +++ b/structures_3d/IXBPPZBJIFNGJJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,8 @@ +6 + +C 1.168427 0.005121 -0.313718 +N 2.170178 -0.542186 -0.100785 +N -0.066622 0.727604 -0.614554 +C -1.180639 0.128259 0.118643 +N -2.091343 -0.318797 0.683576 +Na 0.000000 0.000000 0.000000 diff --git a/structures_3d/IXQYBUDWDLYNMA-UHFFFAOYSA-N.pdb b/structures_3d/IXQYBUDWDLYNMA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..778edc5b5f78673a3297c556bd7213d178a779a7 --- /dev/null +++ b/structures_3d/IXQYBUDWDLYNMA-UHFFFAOYSA-N.pdb @@ -0,0 +1,46 @@ +HETATM 1 C1 UNL 1 -3.982 0.908 -0.052 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.963 -0.186 0.200 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.549 0.292 -0.141 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.624 -0.871 0.147 1.00 0.00 C +HETATM 5 N1 UNL 1 0.754 -0.582 -0.125 1.00 0.00 N +HETATM 6 C5 UNL 1 1.321 -0.810 -1.344 1.00 0.00 C +HETATM 7 C6 UNL 1 2.630 -0.448 -1.319 1.00 0.00 C +HETATM 8 N2 UNL 1 2.865 0.008 -0.066 1.00 0.00 N1+ +HETATM 9 C7 UNL 1 1.717 -0.074 0.665 1.00 0.00 C +HETATM 10 C8 UNL 1 4.148 0.499 0.394 1.00 0.00 C +HETATM 11 F1 UNL 1 0.034 -1.198 -0.807 1.00 0.00 F +HETATM 12 P1 UNL 1 0.183 0.251 0.001 1.00 0.00 P1- +HETATM 13 F2 UNL 1 1.729 0.778 -0.342 1.00 0.00 F +HETATM 14 F3 UNL 1 -1.106 -0.162 0.956 1.00 0.00 F +HETATM 15 F4 UNL 1 1.095 -0.498 1.180 1.00 0.00 F +HETATM 16 F5 UNL 1 -0.945 1.454 -0.166 1.00 0.00 F +HETATM 17 F6 UNL 1 -0.990 -0.625 -0.822 1.00 0.00 F +HETATM 18 H1 UNL 1 -3.994 1.137 -1.137 1.00 0.00 H +HETATM 19 H2 UNL 1 -4.967 0.461 0.191 1.00 0.00 H +HETATM 20 H3 UNL 1 -3.834 1.774 0.592 1.00 0.00 H +HETATM 21 H4 UNL 1 -3.156 -1.030 -0.486 1.00 0.00 H +HETATM 22 H5 UNL 1 -2.979 -0.488 1.262 1.00 0.00 H +HETATM 23 H6 UNL 1 -1.486 0.684 -1.155 1.00 0.00 H +HETATM 24 H7 UNL 1 -1.361 1.130 0.571 1.00 0.00 H +HETATM 25 H8 UNL 1 -0.722 -1.063 1.242 1.00 0.00 H +HETATM 26 H9 UNL 1 -1.006 -1.782 -0.356 1.00 0.00 H +HETATM 27 H10 UNL 1 0.809 -1.224 -2.224 1.00 0.00 H +HETATM 28 H11 UNL 1 3.306 -0.528 -2.160 1.00 0.00 H +HETATM 29 H12 UNL 1 1.568 0.210 1.705 1.00 0.00 H +HETATM 30 H13 UNL 1 4.748 0.840 -0.496 1.00 0.00 H +HETATM 31 H14 UNL 1 4.001 1.391 1.012 1.00 0.00 H +HETATM 32 H15 UNL 1 4.756 -0.248 0.915 1.00 0.00 H +CONECT 1 2 18 19 20 +CONECT 2 3 21 22 +CONECT 3 4 23 24 +CONECT 4 5 25 26 +CONECT 5 6 9 +CONECT 6 7 7 27 +CONECT 7 8 28 +CONECT 8 9 9 10 +CONECT 9 29 +CONECT 10 30 31 32 +CONECT 11 12 +CONECT 12 13 14 15 16 +CONECT 12 17 +END diff --git a/structures_3d/IXQYBUDWDLYNMA-UHFFFAOYSA-N.sdf b/structures_3d/IXQYBUDWDLYNMA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5d10b3dafd4c9d36222e6c085052a32c1b97f764 --- /dev/null +++ b/structures_3d/IXQYBUDWDLYNMA-UHFFFAOYSA-N.sdf @@ -0,0 +1,69 @@ + + RDKit 3D + + 32 31 0 0 0 0 0 0 0 0999 V2000 + -3.9817 0.9077 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9633 -0.1857 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5487 0.2917 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6241 -0.8707 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7535 -0.5824 -0.1247 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3207 -0.8100 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6302 -0.4477 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8651 0.0076 -0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7173 -0.0745 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1480 0.4990 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0336 -1.1982 -0.8071 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1831 0.2510 0.0006 P 0 0 0 0 0 6 0 0 0 0 0 0 + 1.7292 0.7779 -0.3419 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1061 -0.1624 0.9564 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0952 -0.4980 1.1803 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9447 1.4545 -0.1660 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9903 -0.6247 -0.8223 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9944 1.1368 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9673 0.4606 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8342 1.7744 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1556 -1.0303 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9786 -0.4885 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4861 0.6845 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3612 1.1295 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7215 -1.0627 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0060 -1.7822 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8092 -1.2236 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3056 -0.5276 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5682 0.2103 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7483 0.8401 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0008 1.3913 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7559 -0.2477 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 11 12 1 0 + 12 13 1 0 + 12 14 1 0 + 12 15 1 0 + 12 16 1 0 + 12 17 1 0 + 9 5 1 0 + 1 18 1 0 + 1 19 1 0 + 1 20 1 0 + 2 21 1 0 + 2 22 1 0 + 3 23 1 0 + 3 24 1 0 + 4 25 1 0 + 4 26 1 0 + 6 27 1 0 + 7 28 1 0 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 10 32 1 0 +M CHG 2 8 1 12 -1 +M END diff --git a/structures_3d/IXQYBUDWDLYNMA-UHFFFAOYSA-N.xyz b/structures_3d/IXQYBUDWDLYNMA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2ee092afe55ac405f6a4e76acb66c27585b1c4fa --- /dev/null +++ b/structures_3d/IXQYBUDWDLYNMA-UHFFFAOYSA-N.xyz @@ -0,0 +1,34 @@ +32 + +C -3.981672 0.907711 -0.052055 +C -2.963331 -0.185653 0.200100 +C -1.548728 0.291659 -0.141089 +C -0.624084 -0.870723 0.146577 +N 0.753512 -0.582440 -0.124668 +C 1.320727 -0.809956 -1.343764 +C 2.630172 -0.447731 -1.319355 +N 2.865085 0.007594 -0.066369 +C 1.717326 -0.074479 0.665298 +C 4.148037 0.499005 0.394288 +F 0.033627 -1.198184 -0.807053 +P 0.183148 0.250954 0.000573 +F 1.729183 0.777940 -0.341869 +F -1.106133 -0.162426 0.956368 +F 1.095194 -0.498035 1.180304 +F -0.944696 1.454453 -0.166014 +F -0.990323 -0.624701 -0.822310 +H -3.994403 1.136833 -1.136579 +H -4.967330 0.460628 0.191496 +H -3.834230 1.774383 0.591583 +H -3.155563 -1.030326 -0.485597 +H -2.978578 -0.488466 1.261837 +H -1.486074 0.684485 -1.154832 +H -1.361158 1.129504 0.571471 +H -0.721522 -1.062688 1.242308 +H -1.006011 -1.782238 -0.355734 +H 0.809155 -1.223573 -2.223675 +H 3.305562 -0.527570 -2.159794 +H 1.568196 0.210309 1.705441 +H 4.748250 0.840129 -0.496196 +H 4.000796 1.391286 1.011995 +H 4.755868 -0.247685 0.915449 diff --git a/structures_3d/IYBJGKAWHHFZSQ-UHFFFAOYSA-N.pdb b/structures_3d/IYBJGKAWHHFZSQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..30b35f93d8863b240bcbf7a9335778ba2bf537de --- /dev/null +++ b/structures_3d/IYBJGKAWHHFZSQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,67 @@ +HETATM 1 C1 UNL 1 6.596 1.356 -1.813 1.00 0.00 C +HETATM 2 C2 UNL 1 5.739 1.114 -0.579 1.00 0.00 C +HETATM 3 C3 UNL 1 5.913 -0.311 -0.051 1.00 0.00 C +HETATM 4 C4 UNL 1 5.151 -0.565 1.247 1.00 0.00 C +HETATM 5 N1 UNL 1 3.681 -0.524 1.015 1.00 0.00 N1+ +HETATM 6 C5 UNL 1 3.062 -1.587 0.454 1.00 0.00 C +HETATM 7 C6 UNL 1 1.683 -1.576 0.240 1.00 0.00 C +HETATM 8 C7 UNL 1 0.913 -0.468 0.611 1.00 0.00 C +HETATM 9 C8 UNL 1 1.587 0.608 1.200 1.00 0.00 C +HETATM 10 C9 UNL 1 2.969 0.561 1.395 1.00 0.00 C +HETATM 11 C10 UNL 1 -0.548 -0.436 0.393 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.105 -0.700 -0.864 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.487 -0.663 -1.051 1.00 0.00 C +HETATM 14 N2 UNL 1 -3.313 -0.374 -0.021 1.00 0.00 N1+ +HETATM 15 C13 UNL 1 -2.813 -0.117 1.209 1.00 0.00 C +HETATM 16 C14 UNL 1 -1.436 -0.141 1.434 1.00 0.00 C +HETATM 17 C15 UNL 1 -4.785 -0.347 -0.239 1.00 0.00 C +HETATM 18 C16 UNL 1 -5.207 1.070 -0.611 1.00 0.00 C +HETATM 19 C17 UNL 1 -6.691 1.181 -0.963 1.00 0.00 C +HETATM 20 C18 UNL 1 -7.614 0.890 0.211 1.00 0.00 C +HETATM 21 H1 UNL 1 6.455 2.379 -2.177 1.00 0.00 H +HETATM 22 H2 UNL 1 7.658 1.220 -1.586 1.00 0.00 H +HETATM 23 H3 UNL 1 6.325 0.668 -2.619 1.00 0.00 H +HETATM 24 H4 UNL 1 4.691 1.297 -0.839 1.00 0.00 H +HETATM 25 H5 UNL 1 6.015 1.837 0.197 1.00 0.00 H +HETATM 26 H6 UNL 1 6.978 -0.494 0.138 1.00 0.00 H +HETATM 27 H7 UNL 1 5.600 -1.026 -0.821 1.00 0.00 H +HETATM 28 H8 UNL 1 5.380 -1.560 1.646 1.00 0.00 H +HETATM 29 H9 UNL 1 5.405 0.170 2.018 1.00 0.00 H +HETATM 30 H10 UNL 1 3.677 -2.441 0.181 1.00 0.00 H +HETATM 31 H11 UNL 1 1.220 -2.454 -0.209 1.00 0.00 H +HETATM 32 H12 UNL 1 1.050 1.506 1.504 1.00 0.00 H +HETATM 33 H13 UNL 1 3.510 1.389 1.845 1.00 0.00 H +HETATM 34 H14 UNL 1 -0.470 -0.923 -1.720 1.00 0.00 H +HETATM 35 H15 UNL 1 -2.939 -0.856 -2.021 1.00 0.00 H +HETATM 36 H16 UNL 1 -3.520 0.108 2.003 1.00 0.00 H +HETATM 37 H17 UNL 1 -1.070 0.062 2.440 1.00 0.00 H +HETATM 38 H18 UNL 1 -5.259 -0.695 0.684 1.00 0.00 H +HETATM 39 H19 UNL 1 -5.020 -1.064 -1.033 1.00 0.00 H +HETATM 40 H20 UNL 1 -4.969 1.758 0.210 1.00 0.00 H +HETATM 41 H21 UNL 1 -4.620 1.409 -1.473 1.00 0.00 H +HETATM 42 H22 UNL 1 -6.929 0.504 -1.791 1.00 0.00 H +HETATM 43 H23 UNL 1 -6.889 2.200 -1.318 1.00 0.00 H +HETATM 44 H24 UNL 1 -7.379 1.534 1.064 1.00 0.00 H +HETATM 45 H25 UNL 1 -7.537 -0.153 0.532 1.00 0.00 H +HETATM 46 H26 UNL 1 -8.654 1.073 -0.076 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 24 25 +CONECT 3 4 26 27 +CONECT 4 5 28 29 +CONECT 5 6 6 10 +CONECT 6 7 30 +CONECT 7 8 8 31 +CONECT 8 9 11 +CONECT 9 10 10 32 +CONECT 10 33 +CONECT 11 12 12 16 +CONECT 12 13 34 +CONECT 13 14 14 35 +CONECT 14 15 17 +CONECT 15 16 16 36 +CONECT 16 37 +CONECT 17 18 38 39 +CONECT 18 19 40 41 +CONECT 19 20 42 43 +CONECT 20 44 45 46 +END diff --git a/structures_3d/IYBJGKAWHHFZSQ-UHFFFAOYSA-N.sdf b/structures_3d/IYBJGKAWHHFZSQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a40b5f7e3c3b984633910a7a312d677fffa6c4a6 --- /dev/null +++ b/structures_3d/IYBJGKAWHHFZSQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,99 @@ + + RDKit 3D + + 46 47 0 0 0 0 0 0 0 0999 V2000 + 6.5955 1.3564 -1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7391 1.1140 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9126 -0.3107 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1507 -0.5652 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6813 -0.5238 1.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0618 -1.5870 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6831 -1.5758 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9127 -0.4678 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5874 0.6080 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9685 0.5608 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5477 -0.4362 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1046 -0.6996 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4870 -0.6625 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3133 -0.3743 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8128 -0.1170 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4359 -0.1407 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7851 -0.3467 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2072 1.0704 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6909 1.1814 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6137 0.8902 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4546 2.3789 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6578 1.2201 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3246 0.6680 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6910 1.2971 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0151 1.8367 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9776 -0.4938 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5998 -1.0259 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3796 -1.5600 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4049 0.1698 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6770 -2.4407 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2195 -2.4538 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0501 1.5059 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5099 1.3895 1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4697 -0.9234 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9389 -0.8560 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5198 0.1079 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0704 0.0624 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2593 -0.6955 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0197 -1.0643 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9688 1.7583 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6203 1.4089 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9294 0.5044 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8891 2.1996 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3790 1.5339 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5374 -0.1527 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6543 1.0734 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 14 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 10 5 1 0 + 16 11 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 2 24 1 0 + 2 25 1 0 + 3 26 1 0 + 3 27 1 0 + 4 28 1 0 + 4 29 1 0 + 6 30 1 0 + 7 31 1 0 + 9 32 1 0 + 10 33 1 0 + 12 34 1 0 + 13 35 1 0 + 15 36 1 0 + 16 37 1 0 + 17 38 1 0 + 17 39 1 0 + 18 40 1 0 + 18 41 1 0 + 19 42 1 0 + 19 43 1 0 + 20 44 1 0 + 20 45 1 0 + 20 46 1 0 +M CHG 2 5 1 14 1 +M END diff --git a/structures_3d/IYBJGKAWHHFZSQ-UHFFFAOYSA-N.xyz b/structures_3d/IYBJGKAWHHFZSQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..665547fd66ebd0637a99922f052ff75d02a9d60f --- /dev/null +++ b/structures_3d/IYBJGKAWHHFZSQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,48 @@ +46 + +C 6.595531 1.356405 -1.812611 +C 5.739098 1.114031 -0.579184 +C 5.912646 -0.310678 -0.050761 +C 5.150746 -0.565169 1.246613 +N 3.681322 -0.523764 1.015429 +C 3.061767 -1.587024 0.454478 +C 1.683114 -1.575770 0.239879 +C 0.912651 -0.467831 0.611330 +C 1.587419 0.607997 1.200003 +C 2.968521 0.560848 1.394740 +C -0.547652 -0.436154 0.393366 +C -1.104595 -0.699561 -0.863738 +C -2.486988 -0.662503 -1.050920 +N -3.313336 -0.374251 -0.020598 +C -2.812842 -0.116959 1.208624 +C -1.435942 -0.140671 1.434238 +C -4.785081 -0.346724 -0.238871 +C -5.207214 1.070369 -0.610547 +C -6.690870 1.181365 -0.962516 +C -7.613676 0.890247 0.210820 +H 6.454630 2.378930 -2.176662 +H 7.657802 1.220148 -1.586070 +H 6.324608 0.667961 -2.619458 +H 4.691013 1.297057 -0.839237 +H 6.015123 1.836677 0.197324 +H 6.977578 -0.493804 0.137904 +H 5.599824 -1.025927 -0.820546 +H 5.379604 -1.559985 1.646100 +H 5.404860 0.169784 2.017954 +H 3.677006 -2.440718 0.180890 +H 1.219526 -2.453757 -0.208740 +H 1.050136 1.505892 1.503616 +H 3.509881 1.389480 1.844517 +H -0.469737 -0.923408 -1.720419 +H -2.938928 -0.856003 -2.020628 +H -3.519803 0.107944 2.003423 +H -1.070352 0.062414 2.440279 +H -5.259291 -0.695469 0.684471 +H -5.019677 -1.064285 -1.032884 +H -4.968830 1.758299 0.209813 +H -4.620296 1.408938 -1.473375 +H -6.929411 0.504359 -1.791032 +H -6.889104 2.199572 -1.317935 +H -7.379032 1.533923 1.064459 +H -7.537420 -0.152660 0.532009 +H -8.654330 1.073379 -0.075548 diff --git a/structures_3d/IYBQHJMYDGVZRY-UHFFFAOYSA-N.pdb b/structures_3d/IYBQHJMYDGVZRY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..036bdb845a94d4a2e743a055514360f2f52185f1 --- /dev/null +++ b/structures_3d/IYBQHJMYDGVZRY-UHFFFAOYSA-N.pdb @@ -0,0 +1,59 @@ +HETATM 1 C1 UNL 1 2.249 1.947 -0.822 1.00 0.00 C +HETATM 2 C2 UNL 1 3.015 0.709 -0.494 1.00 0.00 C +HETATM 3 N1 UNL 1 2.498 -0.112 0.556 1.00 0.00 N +HETATM 4 C3 UNL 1 3.589 -1.127 0.789 1.00 0.00 C +HETATM 5 C4 UNL 1 4.780 -0.447 1.378 1.00 0.00 C +HETATM 6 C5 UNL 1 1.314 -0.837 0.316 1.00 0.00 C +HETATM 7 C6 UNL 1 0.029 -0.190 0.213 1.00 0.00 C +HETATM 8 O1 UNL 1 -0.264 1.020 0.318 1.00 0.00 O +HETATM 9 N2 UNL 1 -1.117 -1.049 -0.052 1.00 0.00 N +HETATM 10 C7 UNL 1 -2.359 -0.359 -0.148 1.00 0.00 C +HETATM 11 C8 UNL 1 -3.111 -0.124 0.976 1.00 0.00 C +HETATM 12 C9 UNL 1 -4.308 0.544 0.854 1.00 0.00 C +HETATM 13 C10 UNL 1 -4.766 0.985 -0.392 1.00 0.00 C +HETATM 14 C11 UNL 1 -3.987 0.734 -1.508 1.00 0.00 C +HETATM 15 C12 UNL 1 -2.805 0.075 -1.399 1.00 0.00 C +HETATM 16 C13 UNL 1 -1.964 -0.201 -2.607 1.00 0.00 C +HETATM 17 C14 UNL 1 -2.612 -0.596 2.303 1.00 0.00 C +HETATM 18 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 19 H1 UNL 1 1.896 2.504 0.074 1.00 0.00 H +HETATM 20 H2 UNL 1 2.972 2.676 -1.353 1.00 0.00 H +HETATM 21 H3 UNL 1 1.462 1.730 -1.568 1.00 0.00 H +HETATM 22 H4 UNL 1 4.073 1.019 -0.253 1.00 0.00 H +HETATM 23 H5 UNL 1 3.163 0.109 -1.451 1.00 0.00 H +HETATM 24 H6 UNL 1 3.862 -1.614 -0.164 1.00 0.00 H +HETATM 25 H7 UNL 1 3.154 -1.903 1.448 1.00 0.00 H +HETATM 26 H8 UNL 1 5.619 -0.282 0.649 1.00 0.00 H +HETATM 27 H9 UNL 1 4.507 0.562 1.756 1.00 0.00 H +HETATM 28 H10 UNL 1 5.146 -1.020 2.276 1.00 0.00 H +HETATM 29 H11 UNL 1 1.314 -1.709 1.037 1.00 0.00 H +HETATM 30 H12 UNL 1 1.453 -1.386 -0.679 1.00 0.00 H +HETATM 31 H13 UNL 1 -1.012 -2.079 -0.159 1.00 0.00 H +HETATM 32 H14 UNL 1 -4.868 0.709 1.764 1.00 0.00 H +HETATM 33 H15 UNL 1 -5.699 1.501 -0.468 1.00 0.00 H +HETATM 34 H16 UNL 1 -4.325 1.069 -2.489 1.00 0.00 H +HETATM 35 H17 UNL 1 -2.610 -0.133 -3.498 1.00 0.00 H +HETATM 36 H18 UNL 1 -1.489 -1.204 -2.496 1.00 0.00 H +HETATM 37 H19 UNL 1 -1.190 0.607 -2.692 1.00 0.00 H +HETATM 38 H20 UNL 1 -2.018 -1.524 2.242 1.00 0.00 H +HETATM 39 H21 UNL 1 -3.515 -0.833 2.903 1.00 0.00 H +HETATM 40 H22 UNL 1 -2.075 0.226 2.839 1.00 0.00 H +HETATM 41 H23 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 22 23 +CONECT 3 4 6 +CONECT 4 5 24 25 +CONECT 5 26 27 28 +CONECT 6 7 29 30 +CONECT 7 8 8 9 +CONECT 9 10 31 +CONECT 10 11 11 15 +CONECT 11 12 17 +CONECT 12 13 13 32 +CONECT 13 14 33 +CONECT 14 15 15 34 +CONECT 15 16 +CONECT 16 35 36 37 +CONECT 17 38 39 40 +CONECT 18 41 +END diff --git a/structures_3d/IYBQHJMYDGVZRY-UHFFFAOYSA-N.sdf b/structures_3d/IYBQHJMYDGVZRY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..619ce98abb4c2f8ee60b31ffd1b699a044d87b7b --- /dev/null +++ b/structures_3d/IYBQHJMYDGVZRY-UHFFFAOYSA-N.sdf @@ -0,0 +1,86 @@ + + RDKit 3D + + 41 40 0 0 0 0 0 0 0 0999 V2000 + 2.2486 1.9472 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0149 0.7086 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4983 -0.1123 0.5555 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5891 -1.1269 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7804 -0.4468 1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3136 -0.8367 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0286 -0.1903 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2641 1.0203 0.3184 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1169 -1.0486 -0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3590 -0.3588 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1107 -0.1239 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3079 0.5438 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7662 0.9848 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9868 0.7338 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8050 0.0754 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9636 -0.2006 -2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6119 -0.5957 2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8955 2.5035 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9715 2.6760 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4623 1.7296 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0726 1.0191 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1626 0.1094 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8623 -1.6135 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1536 -1.9029 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6191 -0.2823 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5068 0.5622 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1462 -1.0201 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3135 -1.7089 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4529 -1.3856 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0115 -2.0788 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8680 0.7093 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6987 1.5013 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3252 1.0689 -2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6100 -0.1326 -3.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4892 -1.2037 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1895 0.6073 -2.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0185 -1.5243 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5149 -0.8330 2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0751 0.2258 2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 11 17 1 0 + 15 10 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 2 23 1 0 + 4 24 1 0 + 4 25 1 0 + 5 26 1 0 + 5 27 1 0 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 9 31 1 0 + 12 32 1 0 + 13 33 1 0 + 14 34 1 0 + 16 35 1 0 + 16 36 1 0 + 16 37 1 0 + 17 38 1 0 + 17 39 1 0 + 17 40 1 0 + 18 41 1 0 +M END diff --git a/structures_3d/IYBQHJMYDGVZRY-UHFFFAOYSA-N.xyz b/structures_3d/IYBQHJMYDGVZRY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0d4fbb717b24d6eedbe5a2e872a776e5e369903f --- /dev/null +++ b/structures_3d/IYBQHJMYDGVZRY-UHFFFAOYSA-N.xyz @@ -0,0 +1,43 @@ +41 + +C 2.248610 1.947180 -0.821794 +C 3.014922 0.708594 -0.494126 +N 2.498312 -0.112299 0.555540 +C 3.589096 -1.126885 0.788871 +C 4.780360 -0.446847 1.378075 +C 1.313575 -0.836660 0.316111 +C 0.028605 -0.190326 0.213293 +O -0.264083 1.020301 0.318364 +N -1.116913 -1.048565 -0.051515 +C -2.359023 -0.358751 -0.148176 +C -3.110717 -0.123870 0.975744 +C -4.307888 0.543803 0.854025 +C -4.766181 0.984775 -0.392467 +C -3.986840 0.733820 -1.507859 +C -2.805044 0.075417 -1.398644 +C -1.963577 -0.200606 -2.606563 +C -2.611858 -0.595743 2.303158 +Cl 0.682825 0.000000 0.000000 +H 1.895545 2.503546 0.073649 +H 2.971526 2.676029 -1.352663 +H 1.462327 1.729603 -1.567602 +H 4.072647 1.019072 -0.253049 +H 3.162613 0.109430 -1.451138 +H 3.862337 -1.613528 -0.164013 +H 3.153562 -1.902872 1.448267 +H 5.619091 -0.282253 0.648579 +H 4.506840 0.562172 1.755835 +H 5.146190 -1.020146 2.275905 +H 1.313532 -1.708940 1.036823 +H 1.452904 -1.385599 -0.678967 +H -1.011501 -2.078839 -0.158713 +H -4.867975 0.709347 1.764405 +H -5.698689 1.501269 -0.467977 +H -4.325150 1.068928 -2.488962 +H -2.609984 -0.132624 -3.498134 +H -1.489205 -1.203693 -2.495849 +H -1.189510 0.607324 -2.692237 +H -2.018476 -1.524343 2.241704 +H -3.514881 -0.833041 2.903363 +H -2.075098 0.225817 2.838740 +H -0.682825 0.000000 0.000000 diff --git a/structures_3d/IYKFYARMMIESOX-UHFFFAOYSA-N.pdb b/structures_3d/IYKFYARMMIESOX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..174ac008b0afffc0cf28ef06cd0e11099e803a8e --- /dev/null +++ b/structures_3d/IYKFYARMMIESOX-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -0.217 -0.041 1.682 1.00 0.00 C +HETATM 2 C2 UNL 1 0.120 1.221 0.869 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.991 1.469 -0.172 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.125 0.256 -1.101 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.438 -1.009 -0.290 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.328 -1.260 0.751 1.00 0.00 C +HETATM 7 C7 UNL 1 1.011 -1.465 0.014 1.00 0.00 C +HETATM 8 C8 UNL 1 1.368 -0.209 -0.791 1.00 0.00 C +HETATM 9 C9 UNL 1 1.458 1.012 0.133 1.00 0.00 C +HETATM 10 C10 UNL 1 0.228 0.043 -1.766 1.00 0.00 C +HETATM 11 O1 UNL 1 0.384 0.073 -2.983 1.00 0.00 O +HETATM 12 H1 UNL 1 0.560 -0.218 2.437 1.00 0.00 H +HETATM 13 H2 UNL 1 -1.160 0.103 2.223 1.00 0.00 H +HETATM 14 H3 UNL 1 0.197 2.085 1.539 1.00 0.00 H +HETATM 15 H4 UNL 1 -0.753 2.366 -0.756 1.00 0.00 H +HETATM 16 H5 UNL 1 -1.944 1.658 0.337 1.00 0.00 H +HETATM 17 H6 UNL 1 -1.889 0.430 -1.864 1.00 0.00 H +HETATM 18 H7 UNL 1 -1.518 -1.874 -0.959 1.00 0.00 H +HETATM 19 H8 UNL 1 -2.405 -0.899 0.214 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.568 -2.155 1.336 1.00 0.00 H +HETATM 21 H10 UNL 1 0.935 -2.332 -0.654 1.00 0.00 H +HETATM 22 H11 UNL 1 1.806 -1.684 0.738 1.00 0.00 H +HETATM 23 H12 UNL 1 2.303 -0.351 -1.343 1.00 0.00 H +HETATM 24 H13 UNL 1 2.267 0.873 0.860 1.00 0.00 H +HETATM 25 H14 UNL 1 1.700 1.909 -0.452 1.00 0.00 H +CONECT 1 2 6 12 13 +CONECT 2 3 9 14 +CONECT 3 4 15 16 +CONECT 4 5 10 17 +CONECT 5 6 18 19 +CONECT 6 7 20 +CONECT 7 8 21 22 +CONECT 8 9 10 23 +CONECT 9 24 25 +CONECT 10 11 11 +END diff --git a/structures_3d/IYKFYARMMIESOX-UHFFFAOYSA-N.sdf b/structures_3d/IYKFYARMMIESOX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..23396064b5d77d362ae1bd8415a9a073499f54c6 --- /dev/null +++ b/structures_3d/IYKFYARMMIESOX-UHFFFAOYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + -0.2168 -0.0413 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1195 1.2207 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9907 1.4689 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1245 0.2556 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4378 -1.0085 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3283 -1.2605 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0110 -1.4650 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3683 -0.2091 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4581 1.0124 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2276 0.0434 -1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3843 0.0732 -2.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5597 -0.2175 2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1601 0.1031 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1974 2.0846 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7529 2.3663 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9440 1.6576 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8895 0.4301 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5183 -1.8744 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4054 -0.8989 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5678 -2.1552 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9347 -2.3317 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8057 -1.6839 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3027 -0.3514 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2671 0.8725 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7000 1.9090 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 6 1 1 0 + 9 2 1 0 + 10 4 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 + 9 24 1 0 + 9 25 1 0 +M END diff --git a/structures_3d/IYKFYARMMIESOX-UHFFFAOYSA-N.xyz b/structures_3d/IYKFYARMMIESOX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..926a93e0a14227f5e5038e5461636dc0c6bfc4e8 --- /dev/null +++ b/structures_3d/IYKFYARMMIESOX-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C -0.216752 -0.041303 1.682401 +C 0.119548 1.220714 0.869313 +C -0.990675 1.468912 -0.171688 +C -1.124505 0.255591 -1.101152 +C -1.437814 -1.008536 -0.290112 +C -0.328266 -1.260486 0.750708 +C 1.010969 -1.465043 0.014171 +C 1.368333 -0.209130 -0.791394 +C 1.458107 1.012401 0.132600 +C 0.227552 0.043359 -1.766216 +O 0.384290 0.073226 -2.982799 +H 0.559743 -0.217511 2.436853 +H -1.160114 0.103110 2.223144 +H 0.197417 2.084640 1.538706 +H -0.752892 2.366334 -0.756444 +H -1.944035 1.657567 0.336540 +H -1.889494 0.430128 -1.864082 +H -1.518268 -1.874414 -0.959161 +H -2.405439 -0.898894 0.214336 +H -0.567796 -2.155214 1.336035 +H 0.934650 -2.331695 -0.654359 +H 1.805653 -1.683936 0.737599 +H 2.302705 -0.351390 -1.343161 +H 2.267051 0.872523 0.859805 +H 1.700030 1.909047 -0.451643 diff --git a/structures_3d/IYMAXBFPHPZYIK-BQBZGAKWSA-N.pdb b/structures_3d/IYMAXBFPHPZYIK-BQBZGAKWSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ae468c31ca5f861124500e9a7c77e8ab3458ee4d --- /dev/null +++ b/structures_3d/IYMAXBFPHPZYIK-BQBZGAKWSA-N.pdb @@ -0,0 +1,67 @@ +HETATM 1 C1 UNL 1 -1.492 0.207 -1.142 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.195 1.492 -1.595 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.245 2.705 -1.686 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.684 3.078 -0.289 1.00 0.00 C +HETATM 5 O1 UNL 1 -1.342 3.003 0.742 1.00 0.00 O +HETATM 6 N1 UNL 1 0.635 3.468 -0.315 1.00 0.00 N +HETATM 7 C5 UNL 1 1.437 3.701 0.878 1.00 0.00 C +HETATM 8 C6 UNL 1 2.275 2.471 1.272 1.00 0.00 C +HETATM 9 O2 UNL 1 3.352 2.564 1.857 1.00 0.00 O +HETATM 10 N2 UNL 1 1.660 1.262 1.025 1.00 0.00 N +HETATM 11 C7 UNL 1 2.340 -0.030 1.160 1.00 0.00 C +HETATM 12 C8 UNL 1 1.319 -1.091 1.547 1.00 0.00 C +HETATM 13 C9 UNL 1 1.930 -2.436 1.790 1.00 0.00 C +HETATM 14 O3 UNL 1 1.546 -3.492 1.306 1.00 0.00 O +HETATM 15 O4 UNL 1 2.944 -2.407 2.671 1.00 0.00 O +HETATM 16 C10 UNL 1 2.983 -0.423 -0.176 1.00 0.00 C +HETATM 17 O5 UNL 1 3.782 -1.331 -0.353 1.00 0.00 O +HETATM 18 O6 UNL 1 2.524 0.273 -1.244 1.00 0.00 O +HETATM 19 N3 UNL 1 -0.133 2.485 -2.650 1.00 0.00 N +HETATM 20 C11 UNL 1 -2.461 -0.924 -0.806 1.00 0.00 C +HETATM 21 N4 UNL 1 -1.659 -1.998 -0.227 1.00 0.00 N +HETATM 22 C12 UNL 1 -2.248 -3.004 0.296 1.00 0.00 C +HETATM 23 N5 UNL 1 -1.522 -3.988 0.872 1.00 0.00 N +HETATM 24 N6 UNL 1 -3.567 -3.283 0.394 1.00 0.00 N +HETATM 25 H1 UNL 1 -0.894 0.414 -0.248 1.00 0.00 H +HETATM 26 H2 UNL 1 -0.794 -0.141 -1.914 1.00 0.00 H +HETATM 27 H3 UNL 1 -3.004 1.728 -0.892 1.00 0.00 H +HETATM 28 H4 UNL 1 -2.671 1.320 -2.570 1.00 0.00 H +HETATM 29 H5 UNL 1 -1.814 3.580 -2.028 1.00 0.00 H +HETATM 30 H6 UNL 1 1.085 3.426 -1.229 1.00 0.00 H +HETATM 31 H7 UNL 1 2.113 4.534 0.654 1.00 0.00 H +HETATM 32 H8 UNL 1 0.790 3.963 1.724 1.00 0.00 H +HETATM 33 H9 UNL 1 0.891 1.300 0.371 1.00 0.00 H +HETATM 34 H10 UNL 1 3.142 0.073 1.900 1.00 0.00 H +HETATM 35 H11 UNL 1 0.766 -0.798 2.446 1.00 0.00 H +HETATM 36 H12 UNL 1 0.590 -1.210 0.739 1.00 0.00 H +HETATM 37 H13 UNL 1 3.248 -3.336 2.729 1.00 0.00 H +HETATM 38 H14 UNL 1 3.015 -0.129 -1.990 1.00 0.00 H +HETATM 39 H15 UNL 1 0.361 1.625 -2.402 1.00 0.00 H +HETATM 40 H16 UNL 1 -0.539 2.300 -3.569 1.00 0.00 H +HETATM 41 H17 UNL 1 -3.204 -0.557 -0.089 1.00 0.00 H +HETATM 42 H18 UNL 1 -2.974 -1.264 -1.715 1.00 0.00 H +HETATM 43 H19 UNL 1 -1.793 -4.912 0.559 1.00 0.00 H +HETATM 44 H20 UNL 1 -0.524 -3.851 0.704 1.00 0.00 H +HETATM 45 H21 UNL 1 -4.175 -2.489 0.228 1.00 0.00 H +HETATM 46 H22 UNL 1 -3.797 -3.753 1.263 1.00 0.00 H +CONECT 1 2 20 25 26 +CONECT 2 3 27 28 +CONECT 3 4 19 29 +CONECT 4 5 5 6 +CONECT 6 7 30 +CONECT 7 8 31 32 +CONECT 8 9 9 10 +CONECT 10 11 33 +CONECT 11 12 16 34 +CONECT 12 13 35 36 +CONECT 13 14 14 15 +CONECT 15 37 +CONECT 16 17 17 18 +CONECT 18 38 +CONECT 19 39 40 +CONECT 20 21 41 42 +CONECT 21 22 22 +CONECT 22 23 24 +CONECT 23 43 44 +CONECT 24 45 46 +END diff --git a/structures_3d/IYMAXBFPHPZYIK-BQBZGAKWSA-N.sdf b/structures_3d/IYMAXBFPHPZYIK-BQBZGAKWSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f974e437cf0477670cb0df2c82aa1d40fe1e82b9 --- /dev/null +++ b/structures_3d/IYMAXBFPHPZYIK-BQBZGAKWSA-N.sdf @@ -0,0 +1,96 @@ + + RDKit 3D + + 46 45 0 0 0 0 0 0 0 0999 V2000 + -1.4917 0.2070 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1949 1.4918 -1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2454 2.7054 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6837 3.0777 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3416 3.0034 0.7425 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6351 3.4684 -0.3149 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4367 3.7011 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2753 2.4708 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3517 2.5639 1.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6596 1.2616 1.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3405 -0.0297 1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3195 -1.0910 1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9304 -2.4363 1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5462 -3.4916 1.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9444 -2.4068 2.6712 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9829 -0.4225 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7816 -1.3308 -0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5243 0.2733 -1.2441 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1331 2.4852 -2.6497 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4612 -0.9243 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6593 -1.9984 -0.2272 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2478 -3.0044 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5216 -3.9877 0.8717 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5671 -3.2832 0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8940 0.4138 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7937 -0.1412 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0042 1.7284 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6711 1.3196 -2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8140 3.5805 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0853 3.4260 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1127 4.5342 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7904 3.9629 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8913 1.3002 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1418 0.0733 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7659 -0.7983 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5904 -1.2097 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2480 -3.3361 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0148 -0.1294 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3612 1.6249 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5390 2.2998 -3.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2036 -0.5568 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9742 -1.2644 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7929 -4.9121 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5239 -3.8511 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1747 -2.4894 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7973 -3.7527 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 11 16 1 0 + 16 17 2 0 + 16 18 1 0 + 3 19 1 0 + 1 20 1 0 + 20 21 1 0 + 21 22 2 3 + 22 23 1 0 + 22 24 1 0 + 1 25 1 0 + 1 26 1 0 + 2 27 1 0 + 2 28 1 0 + 3 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 10 33 1 0 + 11 34 1 0 + 12 35 1 0 + 12 36 1 0 + 15 37 1 0 + 18 38 1 0 + 19 39 1 0 + 19 40 1 0 + 20 41 1 0 + 20 42 1 0 + 23 43 1 0 + 23 44 1 0 + 24 45 1 0 + 24 46 1 0 +M END diff --git a/structures_3d/IYMAXBFPHPZYIK-BQBZGAKWSA-N.xyz b/structures_3d/IYMAXBFPHPZYIK-BQBZGAKWSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..83b63c2c8ebdd414d2f30b95bf658e2957fe96e9 --- /dev/null +++ b/structures_3d/IYMAXBFPHPZYIK-BQBZGAKWSA-N.xyz @@ -0,0 +1,48 @@ +46 + +C -1.491703 0.207003 -1.141792 +C -2.194949 1.491804 -1.595370 +C -1.245430 2.705412 -1.686056 +C -0.683701 3.077652 -0.289115 +O -1.341566 3.003382 0.742495 +N 0.635141 3.468367 -0.314865 +C 1.436676 3.701070 0.878431 +C 2.275275 2.470817 1.271684 +O 3.351704 2.563924 1.856967 +N 1.659592 1.261557 1.024866 +C 2.340475 -0.029713 1.160272 +C 1.319460 -1.090989 1.547201 +C 1.930444 -2.436259 1.789864 +O 1.546200 -3.491600 1.306309 +O 2.944433 -2.406783 2.671174 +C 2.982866 -0.422530 -0.176286 +O 3.781590 -1.330758 -0.352903 +O 2.524345 0.273267 -1.244107 +N -0.133141 2.485199 -2.649681 +C -2.461165 -0.924325 -0.805710 +N -1.659260 -1.998400 -0.227248 +C -2.247810 -3.004378 0.296269 +N -1.521555 -3.987670 0.871736 +N -3.567112 -3.283187 0.394221 +H -0.893960 0.413766 -0.247631 +H -0.793740 -0.141212 -1.913749 +H -3.004189 1.728389 -0.892254 +H -2.671051 1.319567 -2.570325 +H -1.813984 3.580495 -2.028472 +H 1.085283 3.426038 -1.228541 +H 2.112720 4.534222 0.653841 +H 0.790427 3.962908 1.723506 +H 0.891262 1.300203 0.371021 +H 3.141781 0.073256 1.900495 +H 0.765907 -0.798347 2.446260 +H 0.590356 -1.209682 0.738873 +H 3.248008 -3.336050 2.729071 +H 3.014845 -0.129398 -1.990297 +H 0.361229 1.624925 -2.401864 +H -0.539046 2.299844 -3.569060 +H -3.203647 -0.556773 -0.088684 +H -2.974217 -1.264372 -1.714695 +H -1.792913 -4.912149 0.558805 +H -0.523936 -3.851098 0.703666 +H -4.174668 -2.489447 0.228466 +H -3.797275 -3.752702 1.263216 diff --git a/structures_3d/IYNWNVBNEOSFKJ-UHFFFAOYSA-N.pdb b/structures_3d/IYNWNVBNEOSFKJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..387fd021a15294e33f358bb7b446196da67ba6d1 --- /dev/null +++ b/structures_3d/IYNWNVBNEOSFKJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,129 @@ +HETATM 1 N1 UNL 1 -10.263 2.468 -1.797 1.00 0.00 N +HETATM 2 C1 UNL 1 -9.204 2.140 -1.453 1.00 0.00 C +HETATM 3 C2 UNL 1 -7.895 1.728 -1.041 1.00 0.00 C +HETATM 4 C3 UNL 1 -6.843 1.722 -1.959 1.00 0.00 C +HETATM 5 C4 UNL 1 -5.568 1.303 -1.565 1.00 0.00 C +HETATM 6 C5 UNL 1 -5.324 0.892 -0.247 1.00 0.00 C +HETATM 7 C6 UNL 1 -6.386 0.913 0.670 1.00 0.00 C +HETATM 8 C7 UNL 1 -7.664 1.327 0.278 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.996 0.419 0.160 1.00 0.00 C +HETATM 10 C9 UNL 1 -3.529 -0.832 -0.262 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.276 -1.335 0.140 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.912 -2.730 -0.330 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.474 -3.097 -0.650 1.00 0.00 C +HETATM 14 C13 UNL 1 -0.039 -4.358 -0.187 1.00 0.00 C +HETATM 15 C14 UNL 1 1.242 -4.824 -0.475 1.00 0.00 C +HETATM 16 C15 UNL 1 2.121 -4.055 -1.229 1.00 0.00 C +HETATM 17 C16 UNL 1 1.724 -2.796 -1.703 1.00 0.00 C +HETATM 18 C17 UNL 1 0.422 -2.334 -1.424 1.00 0.00 C +HETATM 19 O1 UNL 1 0.098 -1.102 -1.931 1.00 0.00 O +HETATM 20 C18 UNL 1 2.752 -1.926 -2.400 1.00 0.00 C +HETATM 21 C19 UNL 1 3.521 -1.081 -1.400 1.00 0.00 C +HETATM 22 C20 UNL 1 4.588 -1.666 -0.698 1.00 0.00 C +HETATM 23 C21 UNL 1 5.262 -0.944 0.285 1.00 0.00 C +HETATM 24 C22 UNL 1 4.913 0.377 0.568 1.00 0.00 C +HETATM 25 C23 UNL 1 3.850 0.987 -0.117 1.00 0.00 C +HETATM 26 C24 UNL 1 3.529 2.433 0.199 1.00 0.00 C +HETATM 27 C25 UNL 1 2.088 2.816 0.474 1.00 0.00 C +HETATM 28 C26 UNL 1 1.216 2.074 1.286 1.00 0.00 C +HETATM 29 C27 UNL 1 -0.113 2.469 1.514 1.00 0.00 C +HETATM 30 C28 UNL 1 -1.076 1.609 2.305 1.00 0.00 C +HETATM 31 C29 UNL 1 -1.920 0.717 1.423 1.00 0.00 C +HETATM 32 C30 UNL 1 -3.175 1.187 0.993 1.00 0.00 C +HETATM 33 C31 UNL 1 -1.495 -0.554 1.002 1.00 0.00 C +HETATM 34 O2 UNL 1 -0.309 -1.067 1.443 1.00 0.00 O +HETATM 35 C32 UNL 1 -0.564 3.665 0.941 1.00 0.00 C +HETATM 36 C33 UNL 1 0.297 4.426 0.152 1.00 0.00 C +HETATM 37 C34 UNL 1 1.609 4.012 -0.085 1.00 0.00 C +HETATM 38 S1 UNL 1 -0.299 5.939 -0.548 1.00 0.00 S +HETATM 39 O3 UNL 1 0.824 6.684 -1.074 1.00 0.00 O +HETATM 40 O4 UNL 1 -1.464 5.635 -1.346 1.00 0.00 O +HETATM 41 O5 UNL 1 -0.792 6.793 0.732 1.00 0.00 O +HETATM 42 O6 UNL 1 1.641 0.909 1.864 1.00 0.00 O +HETATM 43 C35 UNL 1 3.168 0.247 -1.098 1.00 0.00 C +HETATM 44 O7 UNL 1 2.137 0.855 -1.757 1.00 0.00 O +HETATM 45 S2 UNL 1 6.585 -1.716 1.170 1.00 0.00 S +HETATM 46 O8 UNL 1 7.518 -0.681 1.565 1.00 0.00 O +HETATM 47 O9 UNL 1 5.994 -2.629 2.120 1.00 0.00 O +HETATM 48 O10 UNL 1 7.370 -2.577 0.054 1.00 0.00 O +HETATM 49 S3 UNL 1 1.802 -6.379 0.161 1.00 0.00 S +HETATM 50 O11 UNL 1 0.924 -6.773 1.243 1.00 0.00 O +HETATM 51 O12 UNL 1 2.067 -7.240 -0.971 1.00 0.00 O +HETATM 52 O13 UNL 1 3.210 -6.020 0.863 1.00 0.00 O +HETATM 53 H1 UNL 1 -7.003 2.036 -2.989 1.00 0.00 H +HETATM 54 H2 UNL 1 -4.761 1.304 -2.296 1.00 0.00 H +HETATM 55 H3 UNL 1 -6.222 0.591 1.697 1.00 0.00 H +HETATM 56 H4 UNL 1 -8.470 1.321 1.009 1.00 0.00 H +HETATM 57 H5 UNL 1 -4.173 -1.439 -0.900 1.00 0.00 H +HETATM 58 H6 UNL 1 -2.479 -2.961 -1.240 1.00 0.00 H +HETATM 59 H7 UNL 1 -2.298 -3.405 0.445 1.00 0.00 H +HETATM 60 H8 UNL 1 -0.708 -4.978 0.408 1.00 0.00 H +HETATM 61 H9 UNL 1 3.121 -4.430 -1.431 1.00 0.00 H +HETATM 62 H10 UNL 1 -0.783 -0.851 -1.600 1.00 0.00 H +HETATM 63 H11 UNL 1 3.458 -2.560 -2.953 1.00 0.00 H +HETATM 64 H12 UNL 1 2.285 -1.307 -3.176 1.00 0.00 H +HETATM 65 H13 UNL 1 4.881 -2.695 -0.901 1.00 0.00 H +HETATM 66 H14 UNL 1 5.465 0.930 1.327 1.00 0.00 H +HETATM 67 H15 UNL 1 3.920 3.021 -0.644 1.00 0.00 H +HETATM 68 H16 UNL 1 4.106 2.756 1.078 1.00 0.00 H +HETATM 69 H17 UNL 1 -0.544 1.010 3.054 1.00 0.00 H +HETATM 70 H18 UNL 1 -1.726 2.261 2.905 1.00 0.00 H +HETATM 71 H19 UNL 1 -3.522 2.168 1.316 1.00 0.00 H +HETATM 72 H20 UNL 1 0.369 -0.357 1.428 1.00 0.00 H +HETATM 73 H21 UNL 1 -1.591 3.994 1.089 1.00 0.00 H +HETATM 74 H22 UNL 1 2.261 4.617 -0.715 1.00 0.00 H +HETATM 75 H23 UNL 1 -0.396 7.687 0.655 1.00 0.00 H +HETATM 76 H24 UNL 1 2.189 1.177 2.630 1.00 0.00 H +HETATM 77 H25 UNL 1 1.443 0.178 -1.913 1.00 0.00 H +HETATM 78 H26 UNL 1 8.223 -2.121 -0.120 1.00 0.00 H +HETATM 79 H27 UNL 1 3.065 -5.977 1.830 1.00 0.00 H +CONECT 1 2 2 2 +CONECT 2 3 +CONECT 3 4 8 8 +CONECT 4 5 5 53 +CONECT 5 6 54 +CONECT 6 7 7 9 +CONECT 7 8 55 +CONECT 8 56 +CONECT 9 10 10 32 +CONECT 10 11 57 +CONECT 11 12 33 33 +CONECT 12 13 58 59 +CONECT 13 14 14 18 +CONECT 14 15 60 +CONECT 15 16 16 49 +CONECT 16 17 61 +CONECT 17 18 18 20 +CONECT 18 19 +CONECT 19 62 +CONECT 20 21 63 64 +CONECT 21 22 22 43 +CONECT 22 23 65 +CONECT 23 24 24 45 +CONECT 24 25 66 +CONECT 25 26 43 43 +CONECT 26 27 67 68 +CONECT 27 28 28 37 +CONECT 28 29 42 +CONECT 29 30 35 35 +CONECT 30 31 69 70 +CONECT 31 32 32 33 +CONECT 32 71 +CONECT 33 34 +CONECT 34 72 +CONECT 35 36 73 +CONECT 36 37 37 38 +CONECT 37 74 +CONECT 38 39 39 40 40 +CONECT 38 41 +CONECT 41 75 +CONECT 42 76 +CONECT 43 44 +CONECT 44 77 +CONECT 45 46 46 47 47 +CONECT 45 48 +CONECT 48 78 +CONECT 49 50 50 51 51 +CONECT 49 52 +CONECT 52 79 +END diff --git a/structures_3d/IYNWNVBNEOSFKJ-UHFFFAOYSA-N.sdf b/structures_3d/IYNWNVBNEOSFKJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..286cdd845559fd6f77c6dc160cfa84ed9dfa82f5 --- /dev/null +++ b/structures_3d/IYNWNVBNEOSFKJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,168 @@ + + RDKit 3D + + 79 84 0 0 0 0 0 0 0 0999 V2000 + -10.2632 2.4685 -1.7968 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2043 2.1400 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8951 1.7284 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8434 1.7218 -1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5685 1.3029 -1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3238 0.8915 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3857 0.9134 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6635 1.3268 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9960 0.4194 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5290 -0.8323 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2761 -1.3349 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9119 -2.7301 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4742 -3.0973 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0392 -4.3580 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2419 -4.8238 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1208 -4.0545 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7238 -2.7960 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4221 -2.3342 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0977 -1.1021 -1.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7517 -1.9261 -2.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5206 -1.0809 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5884 -1.6663 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2616 -0.9437 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9133 0.3766 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8505 0.9873 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5291 2.4333 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0884 2.8155 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2165 2.0741 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1126 2.4685 1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0755 1.6095 2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9204 0.7167 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1753 1.1874 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4949 -0.5536 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3088 -1.0666 1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5642 3.6649 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2974 4.4264 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6091 4.0121 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2988 5.9395 -0.5483 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8239 6.6836 -1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4642 5.6347 -1.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7924 6.7932 0.7315 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6407 0.9092 1.8644 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1676 0.2466 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1365 0.8552 -1.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5855 -1.7157 1.1705 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5176 -0.6807 1.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9936 -2.6287 2.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3704 -2.5770 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8021 -6.3789 0.1609 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9239 -6.7734 1.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0669 -7.2398 -0.9713 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2100 -6.0202 0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0035 2.0357 -2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7614 1.3040 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2218 0.5908 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4703 1.3207 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1726 -1.4388 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4794 -2.9614 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2980 -3.4048 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7079 -4.9784 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1209 -4.4301 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7832 -0.8510 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4585 -2.5604 -2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2848 -1.3073 -3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8812 -2.6949 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4655 0.9298 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9203 3.0215 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1060 2.7561 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5435 1.0101 3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7264 2.2610 2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5225 2.1675 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3686 -0.3575 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5907 3.9940 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2611 4.6169 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3959 7.6872 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1891 1.1771 2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4431 0.1777 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2230 -2.1210 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0645 -5.9772 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 17 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 2 0 + 31 33 1 0 + 33 34 1 0 + 29 35 2 0 + 35 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 2 0 + 38 40 2 0 + 38 41 1 0 + 28 42 1 0 + 25 43 2 0 + 43 44 1 0 + 23 45 1 0 + 45 46 2 0 + 45 47 2 0 + 45 48 1 0 + 15 49 1 0 + 49 50 2 0 + 49 51 2 0 + 49 52 1 0 + 8 3 2 0 + 32 9 1 0 + 33 11 2 0 + 18 13 1 0 + 43 21 1 0 + 37 27 1 0 + 4 53 1 0 + 5 54 1 0 + 7 55 1 0 + 8 56 1 0 + 10 57 1 0 + 12 58 1 0 + 12 59 1 0 + 14 60 1 0 + 16 61 1 0 + 19 62 1 0 + 20 63 1 0 + 20 64 1 0 + 22 65 1 0 + 24 66 1 0 + 26 67 1 0 + 26 68 1 0 + 30 69 1 0 + 30 70 1 0 + 32 71 1 0 + 34 72 1 0 + 35 73 1 0 + 37 74 1 0 + 41 75 1 0 + 42 76 1 0 + 44 77 1 0 + 48 78 1 0 + 52 79 1 0 +M END diff --git a/structures_3d/IYNWNVBNEOSFKJ-UHFFFAOYSA-N.xyz b/structures_3d/IYNWNVBNEOSFKJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..91ebd6af3c3bfe318412100426f22d2ce2b523b1 --- /dev/null +++ b/structures_3d/IYNWNVBNEOSFKJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,81 @@ +79 + +N -10.263188 2.468493 -1.796788 +C -9.204287 2.139995 -1.452857 +C -7.895142 1.728449 -1.040518 +C -6.843380 1.721781 -1.958677 +C -5.568461 1.302864 -1.565394 +C -5.323754 0.891510 -0.247018 +C -6.385734 0.913380 0.669741 +C -7.663519 1.326845 0.278429 +C -3.996035 0.419374 0.159707 +C -3.529011 -0.832256 -0.261818 +C -2.276125 -1.334853 0.139598 +C -1.911921 -2.730081 -0.329509 +C -0.474190 -3.097308 -0.650477 +C -0.039193 -4.357970 -0.187000 +C 1.241873 -4.823827 -0.474950 +C 2.120799 -4.054503 -1.228781 +C 1.723810 -2.795953 -1.702875 +C 0.422129 -2.334205 -1.423812 +O 0.097734 -1.102121 -1.931028 +C 2.751731 -1.926080 -2.399926 +C 3.520642 -1.080887 -1.400403 +C 4.588370 -1.666286 -0.698180 +C 5.261600 -0.943694 0.284777 +C 4.913300 0.376616 0.567897 +C 3.850490 0.987327 -0.117092 +C 3.529106 2.433324 0.198640 +C 2.088380 2.815549 0.473942 +C 1.216488 2.074064 1.285615 +C -0.112633 2.468508 1.514003 +C -1.075504 1.609495 2.305397 +C -1.920429 0.716660 1.423020 +C -3.175281 1.187418 0.993118 +C -1.494937 -0.553586 1.002473 +O -0.308791 -1.066591 1.443233 +C -0.564232 3.664926 0.941380 +C 0.297444 4.426353 0.151656 +C 1.609119 4.012142 -0.084595 +S -0.298824 5.939495 -0.548346 +O 0.823941 6.683585 -1.073795 +O -1.464184 5.634700 -1.346032 +O -0.792444 6.793170 0.731519 +O 1.640676 0.909238 1.864444 +C 3.167635 0.246620 -1.097908 +O 2.136508 0.855196 -1.757380 +S 6.585486 -1.715714 1.170488 +O 7.517622 -0.680698 1.565077 +O 5.993605 -2.628712 2.120370 +O 7.370381 -2.576954 0.053976 +S 1.802140 -6.378939 0.160941 +O 0.923859 -6.773402 1.242687 +O 2.066916 -7.239782 -0.971274 +O 3.209992 -6.020211 0.863160 +H -7.003466 2.035696 -2.989320 +H -4.761359 1.303978 -2.295920 +H -6.221835 0.590829 1.696668 +H -8.470339 1.320680 1.009086 +H -4.172606 -1.438824 -0.900451 +H -2.479394 -2.961361 -1.240328 +H -2.297977 -3.404796 0.444721 +H -0.707896 -4.978377 0.407844 +H 3.120878 -4.430100 -1.430714 +H -0.783235 -0.851003 -1.599652 +H 3.458458 -2.560392 -2.953311 +H 2.284758 -1.307275 -3.175588 +H 4.881164 -2.694896 -0.900506 +H 5.465452 0.929827 1.326559 +H 3.920276 3.021475 -0.644027 +H 4.106027 2.756097 1.077844 +H -0.543515 1.010069 3.054015 +H -1.726414 2.260972 2.905258 +H -3.522488 2.167531 1.316025 +H 0.368600 -0.357460 1.428215 +H -1.590686 3.994025 1.089019 +H 2.261082 4.616895 -0.714666 +H -0.395856 7.687250 0.655435 +H 2.189076 1.177139 2.629830 +H 1.443142 0.177732 -1.913256 +H 8.223036 -2.121018 -0.120483 +H 3.064543 -5.977155 1.830494 diff --git a/structures_3d/IYXMNTLBLQNMLM-UHFFFAOYSA-N.pdb b/structures_3d/IYXMNTLBLQNMLM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e6f5dffb24ee589feb2e17fb802c979b5fc338b0 --- /dev/null +++ b/structures_3d/IYXMNTLBLQNMLM-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 C1 UNL 1 -0.661 -0.890 -0.836 1.00 0.00 C +HETATM 2 C2 UNL 1 0.720 -0.700 -0.958 1.00 0.00 C +HETATM 3 C3 UNL 1 1.400 0.160 -0.095 1.00 0.00 C +HETATM 4 C4 UNL 1 0.661 0.890 0.836 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.720 0.700 0.958 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.400 -0.160 0.095 1.00 0.00 C +HETATM 7 N1 UNL 1 -2.757 -0.437 0.295 1.00 0.00 N +HETATM 8 N2 UNL 1 2.757 0.437 -0.295 1.00 0.00 N +HETATM 9 H1 UNL 1 -1.153 -1.606 -1.488 1.00 0.00 H +HETATM 10 H2 UNL 1 1.261 -1.244 -1.728 1.00 0.00 H +HETATM 11 H3 UNL 1 1.153 1.606 1.488 1.00 0.00 H +HETATM 12 H4 UNL 1 -1.261 1.244 1.728 1.00 0.00 H +HETATM 13 H5 UNL 1 -3.227 -0.795 -0.530 1.00 0.00 H +HETATM 14 H6 UNL 1 -3.269 0.323 0.731 1.00 0.00 H +HETATM 15 H7 UNL 1 3.269 -0.323 -0.731 1.00 0.00 H +HETATM 16 H8 UNL 1 3.227 0.795 0.530 1.00 0.00 H +CONECT 1 2 2 6 9 +CONECT 2 3 10 +CONECT 3 4 4 8 +CONECT 4 5 11 +CONECT 5 6 6 12 +CONECT 6 7 +CONECT 7 13 14 +CONECT 8 15 16 +END diff --git a/structures_3d/IYXMNTLBLQNMLM-UHFFFAOYSA-N.sdf b/structures_3d/IYXMNTLBLQNMLM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..63f5ba0195ca1c0bdf394e3bdbf0140376733953 --- /dev/null +++ b/structures_3d/IYXMNTLBLQNMLM-UHFFFAOYSA-N.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -0.6607 -0.8899 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7205 -0.6996 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4005 0.1596 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6607 0.8899 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7205 0.6997 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4005 -0.1596 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7571 -0.4372 0.2954 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7571 0.4372 -0.2954 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1535 -1.6055 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2606 -1.2436 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1535 1.6055 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2606 1.2436 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2270 -0.7946 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2690 0.3232 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2690 -0.3232 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2270 0.7946 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 3 8 1 0 + 6 1 1 0 + 1 9 1 0 + 2 10 1 0 + 4 11 1 0 + 5 12 1 0 + 7 13 1 0 + 7 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END diff --git a/structures_3d/IYXMNTLBLQNMLM-UHFFFAOYSA-N.xyz b/structures_3d/IYXMNTLBLQNMLM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4441ec600fd89580d7f56c229592ac49a722810d --- /dev/null +++ b/structures_3d/IYXMNTLBLQNMLM-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C -0.660687 -0.889903 -0.835824 +C 0.720477 -0.699650 -0.958352 +C 1.400466 0.159603 -0.094731 +C 0.660687 0.889903 0.835824 +C -0.720477 0.699650 0.958352 +C -1.400466 -0.159603 0.094730 +N -2.757116 -0.437167 0.295429 +N 2.757116 0.437167 -0.295429 +H -1.153475 -1.605509 -1.487806 +H 1.260641 -1.243562 -1.728024 +H 1.153475 1.605508 1.487808 +H -1.260641 1.243562 1.728025 +H -3.226991 -0.794577 -0.530246 +H -3.269035 0.323181 0.731404 +H 3.269035 -0.323181 -0.731404 +H 3.226991 0.794577 0.530246 diff --git a/structures_3d/IZZPJNHNACZYOG-MGCOHNPYSA-N.pdb b/structures_3d/IZZPJNHNACZYOG-MGCOHNPYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e34e61a189f0efac99332bcda7d267144be14f77 --- /dev/null +++ b/structures_3d/IZZPJNHNACZYOG-MGCOHNPYSA-N.pdb @@ -0,0 +1,45 @@ +HETATM 1 C1 UNL 1 3.575 -0.407 1.084 1.00 0.00 C +HETATM 2 C2 UNL 1 2.479 -0.124 0.055 1.00 0.00 C +HETATM 3 C3 UNL 1 1.836 1.245 0.327 1.00 0.00 C +HETATM 4 C4 UNL 1 0.409 1.312 -0.209 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.502 0.319 0.541 1.00 0.00 C +HETATM 6 C6 UNL 1 0.231 -0.995 0.897 1.00 0.00 C +HETATM 7 C7 UNL 1 1.444 -1.262 0.006 1.00 0.00 C +HETATM 8 N1 UNL 1 -1.855 0.080 -0.214 1.00 0.00 N1+ +HETATM 9 C8 UNL 1 -1.700 -0.767 -1.474 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.489 1.422 -0.610 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.857 -0.615 0.723 1.00 0.00 C +HETATM 12 H1 UNL 1 4.098 -1.340 0.848 1.00 0.00 H +HETATM 13 H2 UNL 1 4.317 0.399 1.091 1.00 0.00 H +HETATM 14 H3 UNL 1 3.161 -0.497 2.094 1.00 0.00 H +HETATM 15 H4 UNL 1 2.965 -0.086 -0.929 1.00 0.00 H +HETATM 16 H5 UNL 1 2.445 2.030 -0.137 1.00 0.00 H +HETATM 17 H6 UNL 1 1.822 1.461 1.403 1.00 0.00 H +HETATM 18 H7 UNL 1 0.429 1.118 -1.286 1.00 0.00 H +HETATM 19 H8 UNL 1 0.034 2.334 -0.076 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.803 0.792 1.486 1.00 0.00 H +HETATM 21 H10 UNL 1 0.585 -0.916 1.933 1.00 0.00 H +HETATM 22 H11 UNL 1 -0.423 -1.870 0.882 1.00 0.00 H +HETATM 23 H12 UNL 1 1.104 -1.383 -1.030 1.00 0.00 H +HETATM 24 H13 UNL 1 1.906 -2.217 0.284 1.00 0.00 H +HETATM 25 H14 UNL 1 -0.997 -0.277 -2.150 1.00 0.00 H +HETATM 26 H15 UNL 1 -2.680 -0.849 -1.953 1.00 0.00 H +HETATM 27 H16 UNL 1 -1.345 -1.762 -1.196 1.00 0.00 H +HETATM 28 H17 UNL 1 -2.546 2.052 0.282 1.00 0.00 H +HETATM 29 H18 UNL 1 -1.878 1.889 -1.386 1.00 0.00 H +HETATM 30 H19 UNL 1 -3.492 1.229 -1.005 1.00 0.00 H +HETATM 31 H20 UNL 1 -3.819 -0.690 0.205 1.00 0.00 H +HETATM 32 H21 UNL 1 -2.960 -0.010 1.628 1.00 0.00 H +HETATM 33 H22 UNL 1 -2.496 -1.616 0.964 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 7 15 +CONECT 3 4 16 17 +CONECT 4 5 18 19 +CONECT 5 6 8 20 +CONECT 6 7 21 22 +CONECT 7 23 24 +CONECT 8 9 10 11 +CONECT 9 25 26 27 +CONECT 10 28 29 30 +CONECT 11 31 32 33 +END diff --git a/structures_3d/IZZPJNHNACZYOG-MGCOHNPYSA-N.sdf b/structures_3d/IZZPJNHNACZYOG-MGCOHNPYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7418e5bb5a0b1d68795bd9693740b171513cdfd6 --- /dev/null +++ b/structures_3d/IZZPJNHNACZYOG-MGCOHNPYSA-N.sdf @@ -0,0 +1,72 @@ + + RDKit 3D + + 33 33 0 0 0 0 0 0 0 0999 V2000 + 3.5747 -0.4068 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4786 -0.1242 0.0555 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8362 1.2453 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4092 1.3121 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5022 0.3187 0.5414 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2313 -0.9950 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4445 -1.2618 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8548 0.0798 -0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6998 -0.7668 -1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4894 1.4217 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8572 -0.6146 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0975 -1.3398 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3168 0.3986 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1610 -0.4972 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9648 -0.0860 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4454 2.0302 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8219 1.4608 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4295 1.1177 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0338 2.3336 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8029 0.7921 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5855 -0.9161 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4230 -1.8695 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1043 -1.3835 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9063 -2.2167 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9969 -0.2767 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6803 -0.8494 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3445 -1.7615 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5456 2.0523 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8780 1.8892 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4919 1.2294 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8187 -0.6900 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9602 -0.0098 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4958 -1.6158 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 8 10 1 0 + 8 11 1 0 + 7 2 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 6 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 1 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 9 25 1 0 + 9 26 1 0 + 9 27 1 0 + 10 28 1 0 + 10 29 1 0 + 10 30 1 0 + 11 31 1 0 + 11 32 1 0 + 11 33 1 0 +M CHG 1 8 1 +M END diff --git a/structures_3d/IZZPJNHNACZYOG-MGCOHNPYSA-N.xyz b/structures_3d/IZZPJNHNACZYOG-MGCOHNPYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a0dd79aa93698183dabc4643506ffc57e313cfb9 --- /dev/null +++ b/structures_3d/IZZPJNHNACZYOG-MGCOHNPYSA-N.xyz @@ -0,0 +1,35 @@ +33 + +C 3.574735 -0.406835 1.084131 +C 2.478581 -0.124189 0.055453 +C 1.836161 1.245262 0.327093 +C 0.409171 1.312148 -0.209065 +C -0.502169 0.318672 0.541400 +C 0.231326 -0.994970 0.896689 +C 1.444456 -1.261849 0.005914 +N -1.854789 0.079823 -0.213568 +C -1.699826 -0.766772 -1.473648 +C -2.489438 1.421740 -0.609536 +C -2.857191 -0.614606 0.722564 +H 4.097546 -1.339793 0.848336 +H 4.316837 0.398575 1.091165 +H 3.160991 -0.497236 2.094086 +H 2.964752 -0.086010 -0.928696 +H 2.445413 2.030211 -0.136975 +H 1.821949 1.460757 1.403411 +H 0.429494 1.117727 -1.286382 +H 0.033815 2.333563 -0.075557 +H -0.802905 0.792121 1.486095 +H 0.585461 -0.916055 1.933469 +H -0.423013 -1.869522 0.881686 +H 1.104253 -1.383500 -1.029780 +H 1.906299 -2.216681 0.283929 +H -0.996922 -0.276742 -2.150208 +H -2.680252 -0.849426 -1.953487 +H -1.344546 -1.761549 -1.196025 +H -2.545580 2.052261 0.282453 +H -1.878018 1.889151 -1.385633 +H -3.491922 1.229377 -1.004607 +H -3.818661 -0.690047 0.204872 +H -2.960179 -0.009814 1.628095 +H -2.495830 -1.615789 0.963753 diff --git a/structures_3d/JADVWWSKYZXRGX-UHFFFAOYSA-M.pdb b/structures_3d/JADVWWSKYZXRGX-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..96f540b705b241e27a6fd54645985d6ef976abc8 --- /dev/null +++ b/structures_3d/JADVWWSKYZXRGX-UHFFFAOYSA-M.pdb @@ -0,0 +1,61 @@ +HETATM 1 C1 UNL 1 6.836 1.063 0.476 1.00 0.00 C +HETATM 2 C2 UNL 1 5.423 0.549 0.431 1.00 0.00 C +HETATM 3 C3 UNL 1 5.158 -0.797 0.698 1.00 0.00 C +HETATM 4 C4 UNL 1 3.849 -1.295 0.691 1.00 0.00 C +HETATM 5 C5 UNL 1 2.786 -0.411 0.421 1.00 0.00 C +HETATM 6 C6 UNL 1 3.056 0.931 0.166 1.00 0.00 C +HETATM 7 C7 UNL 1 4.366 1.435 0.173 1.00 0.00 C +HETATM 8 S1 UNL 1 1.580 1.767 -0.134 1.00 0.00 S +HETATM 9 C8 UNL 1 0.659 0.339 0.066 1.00 0.00 C +HETATM 10 N1 UNL 1 1.428 -0.693 0.370 1.00 0.00 N1+ +HETATM 11 C9 UNL 1 0.903 -2.031 0.621 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.785 0.348 -0.105 1.00 0.00 C +HETATM 13 C11 UNL 1 -1.621 0.811 0.910 1.00 0.00 C +HETATM 14 C12 UNL 1 -3.013 0.787 0.745 1.00 0.00 C +HETATM 15 C13 UNL 1 -3.627 0.302 -0.423 1.00 0.00 C +HETATM 16 C14 UNL 1 -2.755 -0.144 -1.432 1.00 0.00 C +HETATM 17 C15 UNL 1 -1.361 -0.128 -1.283 1.00 0.00 C +HETATM 18 N2 UNL 1 -5.009 0.300 -0.587 1.00 0.00 N +HETATM 19 C16 UNL 1 -5.621 -0.401 -1.715 1.00 0.00 C +HETATM 20 C17 UNL 1 -5.889 0.575 0.549 1.00 0.00 C +HETATM 21 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 22 H1 UNL 1 6.965 1.913 -0.202 1.00 0.00 H +HETATM 23 H2 UNL 1 7.085 1.380 1.494 1.00 0.00 H +HETATM 24 H3 UNL 1 7.543 0.288 0.163 1.00 0.00 H +HETATM 25 H4 UNL 1 5.983 -1.478 0.914 1.00 0.00 H +HETATM 26 H5 UNL 1 3.693 -2.350 0.896 1.00 0.00 H +HETATM 27 H6 UNL 1 4.558 2.489 -0.021 1.00 0.00 H +HETATM 28 H7 UNL 1 -0.173 -2.023 0.812 1.00 0.00 H +HETATM 29 H8 UNL 1 1.108 -2.662 -0.249 1.00 0.00 H +HETATM 30 H9 UNL 1 1.384 -2.458 1.507 1.00 0.00 H +HETATM 31 H10 UNL 1 -1.217 1.207 1.841 1.00 0.00 H +HETATM 32 H11 UNL 1 -3.613 1.175 1.565 1.00 0.00 H +HETATM 33 H12 UNL 1 -3.147 -0.510 -2.378 1.00 0.00 H +HETATM 34 H13 UNL 1 -0.749 -0.477 -2.113 1.00 0.00 H +HETATM 35 H14 UNL 1 -5.389 -1.471 -1.681 1.00 0.00 H +HETATM 36 H15 UNL 1 -6.712 -0.301 -1.710 1.00 0.00 H +HETATM 37 H16 UNL 1 -5.283 0.017 -2.669 1.00 0.00 H +HETATM 38 H17 UNL 1 -6.945 0.551 0.258 1.00 0.00 H +HETATM 39 H18 UNL 1 -5.749 -0.171 1.340 1.00 0.00 H +HETATM 40 H19 UNL 1 -5.709 1.577 0.954 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 3 7 +CONECT 3 4 25 +CONECT 4 5 5 26 +CONECT 5 6 10 +CONECT 6 7 7 8 +CONECT 7 27 +CONECT 8 9 +CONECT 9 10 10 12 +CONECT 10 11 +CONECT 11 28 29 30 +CONECT 12 13 17 17 +CONECT 13 14 14 31 +CONECT 14 15 32 +CONECT 15 16 16 18 +CONECT 16 17 33 +CONECT 17 34 +CONECT 18 19 20 +CONECT 19 35 36 37 +CONECT 20 38 39 40 +END diff --git a/structures_3d/JADVWWSKYZXRGX-UHFFFAOYSA-M.sdf b/structures_3d/JADVWWSKYZXRGX-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d235abdd92fa0514d352a960596aa7e36052b8ef --- /dev/null +++ b/structures_3d/JADVWWSKYZXRGX-UHFFFAOYSA-M.sdf @@ -0,0 +1,87 @@ + + RDKit 3D + + 40 41 0 0 0 0 0 0 0 0999 V2000 + 6.8364 1.0627 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4230 0.5486 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1585 -0.7975 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8486 -1.2949 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7862 -0.4112 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0563 0.9306 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3663 1.4349 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5803 1.7666 -0.1338 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6593 0.3391 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4283 -0.6932 0.3704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9034 -2.0306 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7846 0.3478 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6207 0.8113 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0134 0.7875 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6269 0.3021 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7552 -0.1443 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3606 -0.1282 -1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0093 0.3003 -0.5866 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6210 -0.4011 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8889 0.5747 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9645 1.9127 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0851 1.3800 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5434 0.2875 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9834 -1.4780 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6926 -2.3502 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5579 2.4888 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1726 -2.0234 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1083 -2.6619 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3837 -2.4576 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2172 1.2071 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6133 1.1746 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1465 -0.5098 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7489 -0.4770 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3889 -1.4712 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7120 -0.3010 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2827 0.0175 -2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9448 0.5507 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7489 -0.1708 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7090 1.5767 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 15 18 1 0 + 18 19 1 0 + 18 20 1 0 + 7 2 1 0 + 17 12 2 0 + 10 5 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 3 25 1 0 + 4 26 1 0 + 7 27 1 0 + 11 28 1 0 + 11 29 1 0 + 11 30 1 0 + 13 31 1 0 + 14 32 1 0 + 16 33 1 0 + 17 34 1 0 + 19 35 1 0 + 19 36 1 0 + 19 37 1 0 + 20 38 1 0 + 20 39 1 0 + 20 40 1 0 +M CHG 2 10 1 21 -1 +M END diff --git a/structures_3d/JADVWWSKYZXRGX-UHFFFAOYSA-M.xyz b/structures_3d/JADVWWSKYZXRGX-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1eacf55d1dc515f39730cca16a0223a72a1baa9d --- /dev/null +++ b/structures_3d/JADVWWSKYZXRGX-UHFFFAOYSA-M.xyz @@ -0,0 +1,42 @@ +40 + +C 6.836377 1.062676 0.476417 +C 5.422970 0.548633 0.430900 +C 5.158488 -0.797454 0.697872 +C 3.848569 -1.294894 0.691313 +C 2.786203 -0.411237 0.421372 +C 3.056297 0.930608 0.166017 +C 4.366348 1.434920 0.173492 +S 1.580327 1.766583 -0.133797 +C 0.659252 0.339111 0.066294 +N 1.428346 -0.693247 0.370367 +C 0.903419 -2.030568 0.621268 +C -0.784569 0.347803 -0.104912 +C -1.620733 0.811293 0.910214 +C -3.013380 0.787464 0.745041 +C -3.626901 0.302061 -0.423109 +C -2.755185 -0.144316 -1.431757 +C -1.360606 -0.128159 -1.282889 +N -5.009335 0.300306 -0.586555 +C -5.620990 -0.401121 -1.714703 +C -5.888888 0.574706 0.549466 +Cl 0.000000 0.000000 0.000000 +H 6.964543 1.912710 -0.201974 +H 7.085104 1.379984 1.493728 +H 7.543444 0.287519 0.162784 +H 5.983394 -1.477999 0.914151 +H 3.692562 -2.350196 0.896138 +H 4.557881 2.488817 -0.020528 +H -0.172604 -2.023438 0.811552 +H 1.108269 -2.661881 -0.248720 +H 1.383663 -2.457577 1.507174 +H -1.217203 1.207120 1.840645 +H -3.613324 1.174648 1.565207 +H -3.146508 -0.509786 -2.378196 +H -0.748907 -0.476982 -2.112835 +H -5.388920 -1.471217 -1.680541 +H -6.712044 -0.301015 -1.709718 +H -5.282707 0.017477 -2.668704 +H -6.944834 0.550740 0.258162 +H -5.748857 -0.170792 1.339875 +H -5.708960 1.576696 0.953746 diff --git a/structures_3d/JAGGEZACYAAMIL-CQDKDKBSSA-N.pdb b/structures_3d/JAGGEZACYAAMIL-CQDKDKBSSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..006abe4f8d453a85bf0792f679880c1724b47141 --- /dev/null +++ b/structures_3d/JAGGEZACYAAMIL-CQDKDKBSSA-N.pdb @@ -0,0 +1,80 @@ +HETATM 1 N1 UNL 1 1.222 3.313 0.837 1.00 0.00 N +HETATM 2 C1 UNL 1 2.032 2.260 0.178 1.00 0.00 C +HETATM 3 C2 UNL 1 2.975 1.596 1.194 1.00 0.00 C +HETATM 4 C3 UNL 1 3.905 0.580 0.572 1.00 0.00 C +HETATM 5 C4 UNL 1 5.015 1.004 -0.172 1.00 0.00 C +HETATM 6 C5 UNL 1 5.870 0.071 -0.759 1.00 0.00 C +HETATM 7 C6 UNL 1 5.617 -1.286 -0.609 1.00 0.00 C +HETATM 8 C7 UNL 1 4.521 -1.729 0.124 1.00 0.00 C +HETATM 9 C8 UNL 1 3.666 -0.795 0.715 1.00 0.00 C +HETATM 10 O1 UNL 1 6.477 -2.163 -1.201 1.00 0.00 O +HETATM 11 C9 UNL 1 1.077 1.257 -0.506 1.00 0.00 C +HETATM 12 O2 UNL 1 1.034 1.115 -1.725 1.00 0.00 O +HETATM 13 N2 UNL 1 0.204 0.595 0.346 1.00 0.00 N +HETATM 14 C10 UNL 1 -0.686 -0.445 -0.201 1.00 0.00 C +HETATM 15 C11 UNL 1 -1.260 -1.290 0.944 1.00 0.00 C +HETATM 16 C12 UNL 1 -1.974 -2.552 0.447 1.00 0.00 C +HETATM 17 C13 UNL 1 -2.480 -3.400 1.618 1.00 0.00 C +HETATM 18 C14 UNL 1 -3.109 -4.726 1.182 1.00 0.00 C +HETATM 19 N3 UNL 1 -4.316 -4.553 0.384 1.00 0.00 N +HETATM 20 C15 UNL 1 -1.829 0.236 -0.995 1.00 0.00 C +HETATM 21 O3 UNL 1 -2.421 -0.319 -1.917 1.00 0.00 O +HETATM 22 N4 UNL 1 -2.234 1.447 -0.462 1.00 0.00 N +HETATM 23 C16 UNL 1 -3.012 2.389 -1.265 1.00 0.00 C +HETATM 24 C17 UNL 1 -4.132 2.997 -0.438 1.00 0.00 C +HETATM 25 C18 UNL 1 -2.050 3.488 -1.713 1.00 0.00 C +HETATM 26 O4 UNL 1 -1.049 3.849 -1.106 1.00 0.00 O +HETATM 27 O5 UNL 1 -2.425 4.097 -2.854 1.00 0.00 O +HETATM 28 H1 UNL 1 0.630 3.747 0.114 1.00 0.00 H +HETATM 29 H2 UNL 1 0.568 2.893 1.492 1.00 0.00 H +HETATM 30 H3 UNL 1 2.621 2.740 -0.613 1.00 0.00 H +HETATM 31 H4 UNL 1 3.591 2.364 1.681 1.00 0.00 H +HETATM 32 H5 UNL 1 2.412 1.121 2.008 1.00 0.00 H +HETATM 33 H6 UNL 1 5.223 2.064 -0.300 1.00 0.00 H +HETATM 34 H7 UNL 1 6.729 0.402 -1.336 1.00 0.00 H +HETATM 35 H8 UNL 1 4.318 -2.788 0.246 1.00 0.00 H +HETATM 36 H9 UNL 1 2.813 -1.152 1.287 1.00 0.00 H +HETATM 37 H10 UNL 1 6.150 -3.065 -1.055 1.00 0.00 H +HETATM 38 H11 UNL 1 0.465 0.531 1.320 1.00 0.00 H +HETATM 39 H12 UNL 1 -0.100 -1.059 -0.894 1.00 0.00 H +HETATM 40 H13 UNL 1 -0.442 -1.591 1.613 1.00 0.00 H +HETATM 41 H14 UNL 1 -1.952 -0.690 1.549 1.00 0.00 H +HETATM 42 H15 UNL 1 -2.817 -2.269 -0.191 1.00 0.00 H +HETATM 43 H16 UNL 1 -1.284 -3.145 -0.165 1.00 0.00 H +HETATM 44 H17 UNL 1 -3.205 -2.822 2.205 1.00 0.00 H +HETATM 45 H18 UNL 1 -1.641 -3.625 2.288 1.00 0.00 H +HETATM 46 H19 UNL 1 -3.367 -5.307 2.074 1.00 0.00 H +HETATM 47 H20 UNL 1 -2.384 -5.319 0.614 1.00 0.00 H +HETATM 48 H21 UNL 1 -4.963 -3.927 0.861 1.00 0.00 H +HETATM 49 H22 UNL 1 -4.089 -4.100 -0.501 1.00 0.00 H +HETATM 50 H23 UNL 1 -1.535 1.874 0.137 1.00 0.00 H +HETATM 51 H24 UNL 1 -3.410 1.883 -2.151 1.00 0.00 H +HETATM 52 H25 UNL 1 -4.813 2.221 -0.074 1.00 0.00 H +HETATM 53 H26 UNL 1 -3.739 3.530 0.436 1.00 0.00 H +HETATM 54 H27 UNL 1 -4.711 3.714 -1.029 1.00 0.00 H +HETATM 55 H28 UNL 1 -1.708 4.739 -3.043 1.00 0.00 H +CONECT 1 2 28 29 +CONECT 2 3 11 30 +CONECT 3 4 31 32 +CONECT 4 5 9 9 +CONECT 5 6 6 33 +CONECT 6 7 34 +CONECT 7 8 8 10 +CONECT 8 9 35 +CONECT 9 36 +CONECT 10 37 +CONECT 11 12 12 13 +CONECT 13 14 38 +CONECT 14 15 20 39 +CONECT 15 16 40 41 +CONECT 16 17 42 43 +CONECT 17 18 44 45 +CONECT 18 19 46 47 +CONECT 19 48 49 +CONECT 20 21 21 22 +CONECT 22 23 50 +CONECT 23 24 25 51 +CONECT 24 52 53 54 +CONECT 25 26 26 27 +CONECT 27 55 +END diff --git a/structures_3d/JAGGEZACYAAMIL-CQDKDKBSSA-N.sdf b/structures_3d/JAGGEZACYAAMIL-CQDKDKBSSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9447804ade7a0ea849195d2a9931543f40718317 --- /dev/null +++ b/structures_3d/JAGGEZACYAAMIL-CQDKDKBSSA-N.sdf @@ -0,0 +1,115 @@ + + RDKit 3D + + 55 55 0 0 0 0 0 0 0 0999 V2000 + 1.2223 3.3131 0.8373 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0319 2.2596 0.1779 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9750 1.5958 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9047 0.5800 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0155 1.0038 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8704 0.0706 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6169 -1.2863 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5209 -1.7286 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6658 -0.7947 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4766 -2.1628 -1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0775 1.2571 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0342 1.1154 -1.7252 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2038 0.5947 0.3456 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6864 -0.4445 -0.2012 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2596 -1.2900 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9738 -2.5517 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4801 -3.4001 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1094 -4.7259 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3157 -4.5533 0.3837 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8290 0.2357 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4207 -0.3188 -1.9169 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2343 1.4471 -0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0125 2.3886 -1.2652 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.1318 2.9971 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0498 3.4880 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0489 3.8492 -1.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4248 4.0972 -2.8537 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6297 3.7473 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5684 2.8928 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6212 2.7398 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5912 2.3643 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4115 1.1215 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2234 2.0641 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7294 0.4022 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3181 -2.7876 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8134 -1.1524 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1495 -3.0651 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4653 0.5313 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0998 -1.0587 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4419 -1.5908 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9522 -0.6905 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8170 -2.2692 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2841 -3.1454 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2046 -2.8220 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6414 -3.6250 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3667 -5.3068 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3842 -5.3193 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9627 -3.9268 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0890 -4.1000 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5347 1.8741 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4101 1.8831 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8133 2.2205 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7387 3.5301 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7113 3.7137 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7082 4.7387 -3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 2 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 14 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 23 25 1 0 + 25 26 2 0 + 25 27 1 0 + 9 4 2 0 + 1 28 1 0 + 1 29 1 0 + 2 30 1 6 + 3 31 1 0 + 3 32 1 0 + 5 33 1 0 + 6 34 1 0 + 8 35 1 0 + 9 36 1 0 + 10 37 1 0 + 13 38 1 0 + 14 39 1 6 + 15 40 1 0 + 15 41 1 0 + 16 42 1 0 + 16 43 1 0 + 17 44 1 0 + 17 45 1 0 + 18 46 1 0 + 18 47 1 0 + 19 48 1 0 + 19 49 1 0 + 22 50 1 0 + 23 51 1 6 + 24 52 1 0 + 24 53 1 0 + 24 54 1 0 + 27 55 1 0 +M END diff --git a/structures_3d/JAGGEZACYAAMIL-CQDKDKBSSA-N.xyz b/structures_3d/JAGGEZACYAAMIL-CQDKDKBSSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d58e2ed880cfb554726767414e276babde1068fd --- /dev/null +++ b/structures_3d/JAGGEZACYAAMIL-CQDKDKBSSA-N.xyz @@ -0,0 +1,57 @@ +55 + +N 1.222340 3.313084 0.837325 +C 2.031918 2.259581 0.177883 +C 2.974961 1.595805 1.194325 +C 3.904706 0.580009 0.571904 +C 5.015466 1.003768 -0.171838 +C 5.870427 0.070627 -0.759326 +C 5.616881 -1.286344 -0.608661 +C 4.520886 -1.728563 0.124364 +C 3.665844 -0.794711 0.715056 +O 6.476573 -2.162829 -1.201285 +C 1.077450 1.257091 -0.506414 +O 1.034247 1.115375 -1.725243 +N 0.203834 0.594726 0.345632 +C -0.686369 -0.444549 -0.201204 +C -1.259581 -1.289974 0.944324 +C -1.973829 -2.551701 0.446993 +C -2.480069 -3.400104 1.617712 +C -3.109429 -4.725879 1.181909 +N -4.315720 -4.553293 0.383678 +C -1.829037 0.235684 -0.995073 +O -2.420678 -0.318821 -1.916867 +N -2.234290 1.447116 -0.462015 +C -3.012464 2.388556 -1.265202 +C -4.131800 2.997132 -0.437700 +C -2.049831 3.487987 -1.713301 +O -1.048876 3.849243 -1.105665 +O -2.424813 4.097158 -2.853726 +H 0.629730 3.747296 0.114150 +H 0.568362 2.892806 1.492403 +H 2.621212 2.739794 -0.612794 +H 3.591193 2.364303 1.681251 +H 2.411548 1.121463 2.007771 +H 5.223410 2.064056 -0.300031 +H 6.729356 0.402168 -1.335915 +H 4.318089 -2.787615 0.246484 +H 2.813365 -1.152413 1.286720 +H 6.149505 -3.065057 -1.054575 +H 0.465252 0.531315 1.319843 +H -0.099764 -1.058711 -0.894424 +H -0.441901 -1.590798 1.612529 +H -1.952202 -0.690476 1.549035 +H -2.817011 -2.269245 -0.191302 +H -1.284138 -3.145422 -0.164861 +H -3.204617 -2.821951 2.204997 +H -1.641365 -3.624956 2.288368 +H -3.366699 -5.306839 2.074365 +H -2.384216 -5.319268 0.614379 +H -4.962711 -3.926776 0.860510 +H -4.088955 -4.099953 -0.501445 +H -1.534666 1.874056 0.137146 +H -3.410072 1.883107 -2.151100 +H -4.813297 2.220526 -0.074338 +H -3.738669 3.530080 0.435788 +H -4.711316 3.713671 -1.029406 +H -1.708170 4.738660 -3.042977 diff --git a/structures_3d/JAJWGJBVLPIOOH-IZYKLYLVSA-M.pdb b/structures_3d/JAJWGJBVLPIOOH-IZYKLYLVSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3f036037d410f5388d62c04566053ad581599d67 --- /dev/null +++ b/structures_3d/JAJWGJBVLPIOOH-IZYKLYLVSA-M.pdb @@ -0,0 +1,113 @@ +HETATM 1 C1 UNL 1 2.022 0.314 1.560 1.00 0.00 C +HETATM 2 C2 UNL 1 2.325 0.239 0.059 1.00 0.00 C +HETATM 3 C3 UNL 1 3.751 -0.330 -0.185 1.00 0.00 C +HETATM 4 C4 UNL 1 4.867 0.579 0.338 1.00 0.00 C +HETATM 5 C5 UNL 1 6.248 0.092 -0.069 1.00 0.00 C +HETATM 6 O1 UNL 1 6.443 -0.953 -0.678 1.00 0.00 O +HETATM 7 N1 UNL 1 7.243 0.962 0.326 1.00 0.00 N +HETATM 8 C6 UNL 1 8.663 0.631 0.182 1.00 0.00 C +HETATM 9 C7 UNL 1 9.515 1.884 0.193 1.00 0.00 C +HETATM 10 S1 UNL 1 11.243 1.507 0.279 1.00 0.00 S +HETATM 11 O2 UNL 1 11.861 2.831 0.255 1.00 0.00 O +HETATM 12 O3 UNL 1 11.367 0.800 1.552 1.00 0.00 O +HETATM 13 O4 UNL 1 11.480 0.696 -0.911 1.00 0.00 O1- +HETATM 14 C8 UNL 1 1.278 -0.559 -0.781 1.00 0.00 C +HETATM 15 C9 UNL 1 1.203 -2.056 -0.351 1.00 0.00 C +HETATM 16 C10 UNL 1 -0.252 -2.369 0.010 1.00 0.00 C +HETATM 17 C11 UNL 1 -0.899 -1.004 0.202 1.00 0.00 C +HETATM 18 C12 UNL 1 -0.237 -0.116 -0.884 1.00 0.00 C +HETATM 19 C13 UNL 1 -0.670 1.379 -0.710 1.00 0.00 C +HETATM 20 C14 UNL 1 -1.967 1.559 0.114 1.00 0.00 C +HETATM 21 C15 UNL 1 -2.987 0.453 -0.178 1.00 0.00 C +HETATM 22 C16 UNL 1 -2.442 -0.902 0.359 1.00 0.00 C +HETATM 23 C17 UNL 1 -3.315 -2.060 -0.151 1.00 0.00 C +HETATM 24 C18 UNL 1 -4.791 -1.839 0.211 1.00 0.00 C +HETATM 25 C19 UNL 1 -5.328 -0.468 -0.219 1.00 0.00 C +HETATM 26 C20 UNL 1 -4.461 0.728 0.280 1.00 0.00 C +HETATM 27 C21 UNL 1 -4.995 2.036 -0.389 1.00 0.00 C +HETATM 28 C22 UNL 1 -6.453 1.975 -0.859 1.00 0.00 C +HETATM 29 C23 UNL 1 -7.336 1.113 0.031 1.00 0.00 C +HETATM 30 C24 UNL 1 -6.815 -0.323 0.154 1.00 0.00 C +HETATM 31 O5 UNL 1 -8.655 1.098 -0.507 1.00 0.00 O +HETATM 32 C25 UNL 1 -4.537 0.899 1.817 1.00 0.00 C +HETATM 33 O6 UNL 1 -2.921 -3.285 0.460 1.00 0.00 O +HETATM 34 O7 UNL 1 0.310 2.207 -0.109 1.00 0.00 O +HETATM 35 C26 UNL 1 -0.689 -0.556 -2.321 1.00 0.00 C +HETATM 36 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +HETATM 37 H1 UNL 1 2.095 -0.665 2.042 1.00 0.00 H +HETATM 38 H2 UNL 1 2.726 0.982 2.067 1.00 0.00 H +HETATM 39 H3 UNL 1 1.028 0.717 1.761 1.00 0.00 H +HETATM 40 H4 UNL 1 2.355 1.259 -0.338 1.00 0.00 H +HETATM 41 H5 UNL 1 3.857 -1.320 0.274 1.00 0.00 H +HETATM 42 H6 UNL 1 3.898 -0.473 -1.263 1.00 0.00 H +HETATM 43 H7 UNL 1 4.843 0.623 1.432 1.00 0.00 H +HETATM 44 H8 UNL 1 4.735 1.595 -0.054 1.00 0.00 H +HETATM 45 H9 UNL 1 7.012 1.631 1.048 1.00 0.00 H +HETATM 46 H10 UNL 1 8.805 0.064 -0.744 1.00 0.00 H +HETATM 47 H11 UNL 1 8.911 -0.035 1.015 1.00 0.00 H +HETATM 48 H12 UNL 1 9.343 2.478 -0.711 1.00 0.00 H +HETATM 49 H13 UNL 1 9.279 2.513 1.058 1.00 0.00 H +HETATM 50 H14 UNL 1 1.686 -0.539 -1.803 1.00 0.00 H +HETATM 51 H15 UNL 1 1.844 -2.284 0.505 1.00 0.00 H +HETATM 52 H16 UNL 1 1.534 -2.707 -1.169 1.00 0.00 H +HETATM 53 H17 UNL 1 -0.717 -2.938 -0.802 1.00 0.00 H +HETATM 54 H18 UNL 1 -0.307 -2.979 0.918 1.00 0.00 H +HETATM 55 H19 UNL 1 -0.518 -0.640 1.167 1.00 0.00 H +HETATM 56 H20 UNL 1 -0.843 1.810 -1.704 1.00 0.00 H +HETATM 57 H21 UNL 1 -1.724 1.581 1.185 1.00 0.00 H +HETATM 58 H22 UNL 1 -2.374 2.552 -0.107 1.00 0.00 H +HETATM 59 H23 UNL 1 -3.057 0.385 -1.269 1.00 0.00 H +HETATM 60 H24 UNL 1 -2.572 -0.913 1.451 1.00 0.00 H +HETATM 61 H25 UNL 1 -3.201 -2.166 -1.236 1.00 0.00 H +HETATM 62 H26 UNL 1 -5.391 -2.634 -0.253 1.00 0.00 H +HETATM 63 H27 UNL 1 -4.927 -1.980 1.292 1.00 0.00 H +HETATM 64 H28 UNL 1 -5.282 -0.464 -1.319 1.00 0.00 H +HETATM 65 H29 UNL 1 -4.881 2.880 0.303 1.00 0.00 H +HETATM 66 H30 UNL 1 -4.392 2.294 -1.269 1.00 0.00 H +HETATM 67 H31 UNL 1 -6.863 2.990 -0.930 1.00 0.00 H +HETATM 68 H32 UNL 1 -6.490 1.586 -1.886 1.00 0.00 H +HETATM 69 H33 UNL 1 -7.405 1.575 1.022 1.00 0.00 H +HETATM 70 H34 UNL 1 -7.406 -1.000 -0.477 1.00 0.00 H +HETATM 71 H35 UNL 1 -6.986 -0.664 1.183 1.00 0.00 H +HETATM 72 H36 UNL 1 -9.208 0.570 0.094 1.00 0.00 H +HETATM 73 H37 UNL 1 -3.856 1.684 2.162 1.00 0.00 H +HETATM 74 H38 UNL 1 -4.283 -0.017 2.357 1.00 0.00 H +HETATM 75 H39 UNL 1 -5.536 1.189 2.151 1.00 0.00 H +HETATM 76 H40 UNL 1 -3.415 -4.002 0.028 1.00 0.00 H +HETATM 77 H41 UNL 1 -0.010 3.125 -0.138 1.00 0.00 H +HETATM 78 H42 UNL 1 -1.764 -0.492 -2.484 1.00 0.00 H +HETATM 79 H43 UNL 1 -0.211 0.080 -3.076 1.00 0.00 H +HETATM 80 H44 UNL 1 -0.400 -1.585 -2.560 1.00 0.00 H +CONECT 1 2 37 38 39 +CONECT 2 3 14 40 +CONECT 3 4 41 42 +CONECT 4 5 43 44 +CONECT 5 6 6 7 +CONECT 7 8 45 +CONECT 8 9 46 47 +CONECT 9 10 48 49 +CONECT 10 11 11 12 12 +CONECT 10 13 +CONECT 14 15 18 50 +CONECT 15 16 51 52 +CONECT 16 17 53 54 +CONECT 17 18 22 55 +CONECT 18 19 35 +CONECT 19 20 34 56 +CONECT 20 21 57 58 +CONECT 21 22 26 59 +CONECT 22 23 60 +CONECT 23 24 33 61 +CONECT 24 25 62 63 +CONECT 25 26 30 64 +CONECT 26 27 32 +CONECT 27 28 65 66 +CONECT 28 29 67 68 +CONECT 29 30 31 69 +CONECT 30 70 71 +CONECT 31 72 +CONECT 32 73 74 75 +CONECT 33 76 +CONECT 34 77 +CONECT 35 78 79 80 +END diff --git a/structures_3d/JAJWGJBVLPIOOH-IZYKLYLVSA-M.sdf b/structures_3d/JAJWGJBVLPIOOH-IZYKLYLVSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e2148b0ee5ed4b88655ba60f4bb13f4dd1daeabc --- /dev/null +++ b/structures_3d/JAJWGJBVLPIOOH-IZYKLYLVSA-M.sdf @@ -0,0 +1,168 @@ + + RDKit 3D + + 80 82 0 0 0 0 0 0 0 0999 V2000 + 2.0224 0.3144 1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3246 0.2387 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7515 -0.3298 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8674 0.5793 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2483 0.0918 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4431 -0.9529 -0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2432 0.9625 0.3257 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6629 0.6312 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5148 1.8841 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2425 1.5065 0.2795 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8614 2.8307 0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3669 0.7998 1.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4798 0.6959 -0.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2779 -0.5593 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2025 -2.0561 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2523 -2.3687 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8990 -1.0038 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2371 -0.1157 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6697 1.3787 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9674 1.5589 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9869 0.4525 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4421 -0.9016 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3151 -2.0597 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7914 -1.8392 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3282 -0.4684 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4606 0.7276 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9953 2.0357 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4532 1.9748 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3358 1.1132 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8148 -0.3229 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6555 1.0983 -0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5368 0.8989 1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9208 -3.2847 0.4599 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3104 2.2074 -0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6887 -0.5565 -2.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 + 2.0949 -0.6650 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7258 0.9822 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0280 0.7169 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3547 1.2586 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8566 -1.3202 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8977 -0.4726 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8431 0.6229 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7352 1.5945 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0115 1.6313 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8053 0.0636 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9114 -0.0349 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3431 2.4782 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2787 2.5135 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6856 -0.5386 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8435 -2.2838 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5343 -2.7069 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7170 -2.9375 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3069 -2.9787 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5179 -0.6400 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8434 1.8101 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7239 1.5812 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3743 2.5521 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0570 0.3848 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5718 -0.9130 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2012 -2.1656 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3906 -2.6340 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9266 -1.9800 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2820 -0.4636 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8805 2.8804 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3921 2.2940 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8630 2.9901 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4898 1.5859 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4055 1.5753 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4063 -1.0000 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9856 -0.6645 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2083 0.5697 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8559 1.6842 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2830 -0.0166 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5364 1.1892 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4146 -4.0024 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0098 3.1247 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7639 -0.4917 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2105 0.0799 -3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4003 -1.5854 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 2 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 29 31 1 0 + 26 32 1 0 + 23 33 1 0 + 19 34 1 0 + 18 35 1 0 + 18 14 1 0 + 22 17 1 0 + 26 21 1 0 + 30 25 1 0 + 1 37 1 0 + 1 38 1 0 + 1 39 1 0 + 2 40 1 0 + 3 41 1 0 + 3 42 1 0 + 4 43 1 0 + 4 44 1 0 + 7 45 1 0 + 8 46 1 0 + 8 47 1 0 + 9 48 1 0 + 9 49 1 0 + 14 50 1 0 + 15 51 1 0 + 15 52 1 0 + 16 53 1 0 + 16 54 1 0 + 17 55 1 0 + 19 56 1 0 + 20 57 1 0 + 20 58 1 0 + 21 59 1 0 + 22 60 1 0 + 23 61 1 0 + 24 62 1 0 + 24 63 1 0 + 25 64 1 0 + 27 65 1 0 + 27 66 1 0 + 28 67 1 0 + 28 68 1 0 + 29 69 1 0 + 30 70 1 0 + 30 71 1 0 + 31 72 1 0 + 32 73 1 0 + 32 74 1 0 + 32 75 1 0 + 33 76 1 0 + 34 77 1 0 + 35 78 1 0 + 35 79 1 0 + 35 80 1 0 +M CHG 2 13 -1 36 1 +M END diff --git a/structures_3d/JAJWGJBVLPIOOH-IZYKLYLVSA-M.xyz b/structures_3d/JAJWGJBVLPIOOH-IZYKLYLVSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1abb6bba86fa8f641e0efba700897a89c923a5d7 --- /dev/null +++ b/structures_3d/JAJWGJBVLPIOOH-IZYKLYLVSA-M.xyz @@ -0,0 +1,82 @@ +80 + +C 2.022364 0.314404 1.559672 +C 2.324607 0.238665 0.058653 +C 3.751481 -0.329803 -0.184585 +C 4.867396 0.579265 0.338158 +C 6.248294 0.091820 -0.068948 +O 6.443129 -0.952906 -0.677895 +N 7.243223 0.962476 0.325665 +C 8.662883 0.631212 0.181940 +C 9.514801 1.884116 0.192535 +S 11.242505 1.506535 0.279467 +O 11.861350 2.830708 0.255019 +O 11.366904 0.799802 1.552270 +O 11.479781 0.695894 -0.911017 +C 1.277864 -0.559306 -0.781385 +C 1.202500 -2.056136 -0.351415 +C -0.252316 -2.368744 0.009787 +C -0.899013 -1.003786 0.201608 +C -0.237067 -0.115713 -0.884237 +C -0.669696 1.378699 -0.710086 +C -1.967366 1.558855 0.114021 +C -2.986918 0.452526 -0.177559 +C -2.442055 -0.901627 0.359439 +C -3.315134 -2.059652 -0.150840 +C -4.791407 -1.839209 0.211432 +C -5.328192 -0.468389 -0.219043 +C -4.460623 0.727613 0.279638 +C -4.995302 2.035735 -0.388893 +C -6.453217 1.974773 -0.859121 +C -7.335785 1.113244 0.031344 +C -6.814845 -0.322881 0.153765 +O -8.655464 1.098317 -0.506758 +C -4.536773 0.898870 1.816877 +O -2.920820 -3.284748 0.459852 +O 0.310436 2.207404 -0.109293 +C -0.688739 -0.556487 -2.321155 +Na 0.000000 0.000000 0.000000 +H 2.094897 -0.665000 2.041597 +H 2.725822 0.982159 2.066879 +H 1.028011 0.716885 1.761091 +H 2.354750 1.258578 -0.338326 +H 3.856566 -1.320169 0.274080 +H 3.897723 -0.472608 -1.263276 +H 4.843104 0.622882 1.432225 +H 4.735188 1.594545 -0.053742 +H 7.011545 1.631278 1.047695 +H 8.805316 0.063595 -0.744145 +H 8.911392 -0.034900 1.015192 +H 9.343117 2.478178 -0.711463 +H 9.278670 2.513491 1.058062 +H 1.685566 -0.538573 -1.803103 +H 1.843526 -2.283759 0.504732 +H 1.534269 -2.706894 -1.169012 +H -0.716971 -2.937522 -0.802029 +H -0.306889 -2.978686 0.917518 +H -0.517862 -0.640001 1.166511 +H -0.843382 1.810082 -1.703995 +H -1.723902 1.581238 1.184526 +H -2.374281 2.552098 -0.107399 +H -3.057002 0.384789 -1.268790 +H -2.571802 -0.912994 1.451249 +H -3.201238 -2.165588 -1.235647 +H -5.390629 -2.634011 -0.252586 +H -4.926632 -1.979979 1.291949 +H -5.281987 -0.463550 -1.319438 +H -4.880545 2.880375 0.302773 +H -4.392102 2.294002 -1.268669 +H -6.862967 2.990074 -0.930114 +H -6.489835 1.585863 -1.885996 +H -7.405492 1.575279 1.022087 +H -7.406302 -0.999990 -0.476653 +H -6.985631 -0.664460 1.182971 +H -9.208345 0.569678 0.093938 +H -3.855908 1.684240 2.161872 +H -4.283022 -0.016644 2.357020 +H -5.536434 1.189150 2.150855 +H -3.414572 -4.002442 0.028126 +H -0.009818 3.124699 -0.137568 +H -1.763888 -0.491678 -2.483910 +H -0.210536 0.079907 -3.076260 +H -0.400274 -1.585366 -2.559743 diff --git a/structures_3d/JBCLFWXMTIKCCB-SECBINFHSA-N.pdb b/structures_3d/JBCLFWXMTIKCCB-SECBINFHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..363029930a5adbe756dd8a8400d4390647a4d500 --- /dev/null +++ b/structures_3d/JBCLFWXMTIKCCB-SECBINFHSA-N.pdb @@ -0,0 +1,45 @@ +HETATM 1 C1 UNL 1 3.402 1.438 -0.586 1.00 0.00 C +HETATM 2 C2 UNL 1 3.402 0.095 -0.957 1.00 0.00 C +HETATM 3 C3 UNL 1 2.518 -0.799 -0.351 1.00 0.00 C +HETATM 4 C4 UNL 1 1.623 -0.355 0.632 1.00 0.00 C +HETATM 5 C5 UNL 1 1.636 0.997 1.001 1.00 0.00 C +HETATM 6 C6 UNL 1 2.520 1.889 0.393 1.00 0.00 C +HETATM 7 C7 UNL 1 0.650 -1.318 1.277 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.730 -1.399 0.606 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.635 -1.896 -0.839 1.00 0.00 C +HETATM 10 O1 UNL 1 -0.971 -1.294 -1.849 1.00 0.00 O +HETATM 11 O2 UNL 1 -0.138 -3.148 -0.938 1.00 0.00 O +HETATM 12 N1 UNL 1 -1.432 -0.119 0.625 1.00 0.00 N +HETATM 13 C10 UNL 1 -2.811 -0.069 0.617 1.00 0.00 C +HETATM 14 O3 UNL 1 -3.530 -1.020 0.905 1.00 0.00 O +HETATM 15 C11 UNL 1 -3.363 1.310 0.240 1.00 0.00 C +HETATM 16 N2 UNL 1 -2.413 2.026 -0.638 1.00 0.00 N +HETATM 17 H1 UNL 1 4.091 2.133 -1.059 1.00 0.00 H +HETATM 18 H2 UNL 1 4.093 -0.257 -1.720 1.00 0.00 H +HETATM 19 H3 UNL 1 2.536 -1.844 -0.652 1.00 0.00 H +HETATM 20 H4 UNL 1 0.954 1.366 1.765 1.00 0.00 H +HETATM 21 H5 UNL 1 2.520 2.936 0.684 1.00 0.00 H +HETATM 22 H6 UNL 1 1.109 -2.315 1.304 1.00 0.00 H +HETATM 23 H7 UNL 1 0.523 -1.028 2.328 1.00 0.00 H +HETATM 24 H8 UNL 1 -1.345 -2.127 1.150 1.00 0.00 H +HETATM 25 H9 UNL 1 -0.183 -3.338 -1.899 1.00 0.00 H +HETATM 26 H10 UNL 1 -1.014 0.655 0.106 1.00 0.00 H +HETATM 27 H11 UNL 1 -3.526 1.881 1.159 1.00 0.00 H +HETATM 28 H12 UNL 1 -4.314 1.178 -0.284 1.00 0.00 H +HETATM 29 H13 UNL 1 -2.828 2.923 -0.892 1.00 0.00 H +HETATM 30 H14 UNL 1 -2.339 1.504 -1.516 1.00 0.00 H +CONECT 1 2 2 6 17 +CONECT 2 3 18 +CONECT 3 4 4 19 +CONECT 4 5 7 +CONECT 5 6 6 20 +CONECT 6 21 +CONECT 7 8 22 23 +CONECT 8 9 12 24 +CONECT 9 10 10 11 +CONECT 11 25 +CONECT 12 13 26 +CONECT 13 14 14 15 +CONECT 15 16 27 28 +CONECT 16 29 30 +END diff --git a/structures_3d/JBCLFWXMTIKCCB-SECBINFHSA-N.sdf b/structures_3d/JBCLFWXMTIKCCB-SECBINFHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b96a7d8fd3473185b4b186bbfa46516e69e96f9a --- /dev/null +++ b/structures_3d/JBCLFWXMTIKCCB-SECBINFHSA-N.sdf @@ -0,0 +1,65 @@ + + RDKit 3D + + 30 30 0 0 0 0 0 0 0 0999 V2000 + 3.4023 1.4378 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4023 0.0947 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5177 -0.7987 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6225 -0.3555 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6356 0.9969 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5200 1.8886 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6496 -1.3184 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7301 -1.3994 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6353 -1.8965 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9713 -1.2937 -1.8486 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1382 -3.1484 -0.9378 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4323 -0.1186 0.6247 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8108 -0.0693 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5298 -1.0201 0.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3633 1.3096 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4132 2.0261 -0.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0908 2.1329 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0926 -0.2574 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5356 -1.8442 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9535 1.3658 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5200 2.9358 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1087 -2.3153 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5227 -1.0280 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3452 -2.1271 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1826 -3.3382 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0143 0.6548 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5261 1.8810 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3144 1.1777 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8279 2.9229 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3392 1.5041 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 6 1 1 0 + 1 17 1 0 + 2 18 1 0 + 3 19 1 0 + 5 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 11 25 1 0 + 12 26 1 0 + 15 27 1 0 + 15 28 1 0 + 16 29 1 0 + 16 30 1 0 +M END diff --git a/structures_3d/JBCLFWXMTIKCCB-SECBINFHSA-N.xyz b/structures_3d/JBCLFWXMTIKCCB-SECBINFHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5f04318c9c925c87a8b0d37f5829696676c59536 --- /dev/null +++ b/structures_3d/JBCLFWXMTIKCCB-SECBINFHSA-N.xyz @@ -0,0 +1,32 @@ +30 + +C 3.402272 1.437778 -0.586375 +C 3.402290 0.094703 -0.957359 +C 2.517706 -0.798743 -0.351329 +C 1.622527 -0.355476 0.631874 +C 1.635555 0.996851 1.001043 +C 2.520040 1.888596 0.393116 +C 0.649551 -1.318378 1.276655 +C -0.730125 -1.399353 0.606481 +C -0.635329 -1.896477 -0.838881 +O -0.971310 -1.293708 -1.848625 +O -0.138178 -3.148362 -0.937757 +N -1.432302 -0.118587 0.624725 +C -2.810758 -0.069287 0.616862 +O -3.529827 -1.020079 0.905334 +C -3.363266 1.309609 0.240424 +N -2.413160 2.026128 -0.637959 +H 4.090831 2.132876 -1.059389 +H 4.092553 -0.257403 -1.719509 +H 2.535632 -1.844199 -0.651607 +H 0.953527 1.365837 1.764732 +H 2.520001 2.935808 0.684191 +H 1.108741 -2.315334 1.303597 +H 0.522723 -1.028031 2.328376 +H -1.345199 -2.127080 1.149951 +H -0.182564 -3.338183 -1.898953 +H -1.014329 0.654819 0.105920 +H -3.526110 1.880999 1.158682 +H -4.314383 1.177661 -0.283987 +H -2.827872 2.922896 -0.892316 +H -2.339238 1.504119 -1.516409 diff --git a/structures_3d/JBCLFWXMTIKCCB-UHFFFAOYSA-N.pdb b/structures_3d/JBCLFWXMTIKCCB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..363029930a5adbe756dd8a8400d4390647a4d500 --- /dev/null +++ b/structures_3d/JBCLFWXMTIKCCB-UHFFFAOYSA-N.pdb @@ -0,0 +1,45 @@ +HETATM 1 C1 UNL 1 3.402 1.438 -0.586 1.00 0.00 C +HETATM 2 C2 UNL 1 3.402 0.095 -0.957 1.00 0.00 C +HETATM 3 C3 UNL 1 2.518 -0.799 -0.351 1.00 0.00 C +HETATM 4 C4 UNL 1 1.623 -0.355 0.632 1.00 0.00 C +HETATM 5 C5 UNL 1 1.636 0.997 1.001 1.00 0.00 C +HETATM 6 C6 UNL 1 2.520 1.889 0.393 1.00 0.00 C +HETATM 7 C7 UNL 1 0.650 -1.318 1.277 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.730 -1.399 0.606 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.635 -1.896 -0.839 1.00 0.00 C +HETATM 10 O1 UNL 1 -0.971 -1.294 -1.849 1.00 0.00 O +HETATM 11 O2 UNL 1 -0.138 -3.148 -0.938 1.00 0.00 O +HETATM 12 N1 UNL 1 -1.432 -0.119 0.625 1.00 0.00 N +HETATM 13 C10 UNL 1 -2.811 -0.069 0.617 1.00 0.00 C +HETATM 14 O3 UNL 1 -3.530 -1.020 0.905 1.00 0.00 O +HETATM 15 C11 UNL 1 -3.363 1.310 0.240 1.00 0.00 C +HETATM 16 N2 UNL 1 -2.413 2.026 -0.638 1.00 0.00 N +HETATM 17 H1 UNL 1 4.091 2.133 -1.059 1.00 0.00 H +HETATM 18 H2 UNL 1 4.093 -0.257 -1.720 1.00 0.00 H +HETATM 19 H3 UNL 1 2.536 -1.844 -0.652 1.00 0.00 H +HETATM 20 H4 UNL 1 0.954 1.366 1.765 1.00 0.00 H +HETATM 21 H5 UNL 1 2.520 2.936 0.684 1.00 0.00 H +HETATM 22 H6 UNL 1 1.109 -2.315 1.304 1.00 0.00 H +HETATM 23 H7 UNL 1 0.523 -1.028 2.328 1.00 0.00 H +HETATM 24 H8 UNL 1 -1.345 -2.127 1.150 1.00 0.00 H +HETATM 25 H9 UNL 1 -0.183 -3.338 -1.899 1.00 0.00 H +HETATM 26 H10 UNL 1 -1.014 0.655 0.106 1.00 0.00 H +HETATM 27 H11 UNL 1 -3.526 1.881 1.159 1.00 0.00 H +HETATM 28 H12 UNL 1 -4.314 1.178 -0.284 1.00 0.00 H +HETATM 29 H13 UNL 1 -2.828 2.923 -0.892 1.00 0.00 H +HETATM 30 H14 UNL 1 -2.339 1.504 -1.516 1.00 0.00 H +CONECT 1 2 2 6 17 +CONECT 2 3 18 +CONECT 3 4 4 19 +CONECT 4 5 7 +CONECT 5 6 6 20 +CONECT 6 21 +CONECT 7 8 22 23 +CONECT 8 9 12 24 +CONECT 9 10 10 11 +CONECT 11 25 +CONECT 12 13 26 +CONECT 13 14 14 15 +CONECT 15 16 27 28 +CONECT 16 29 30 +END diff --git a/structures_3d/JBCLFWXMTIKCCB-UHFFFAOYSA-N.sdf b/structures_3d/JBCLFWXMTIKCCB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b96a7d8fd3473185b4b186bbfa46516e69e96f9a --- /dev/null +++ b/structures_3d/JBCLFWXMTIKCCB-UHFFFAOYSA-N.sdf @@ -0,0 +1,65 @@ + + RDKit 3D + + 30 30 0 0 0 0 0 0 0 0999 V2000 + 3.4023 1.4378 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4023 0.0947 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5177 -0.7987 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6225 -0.3555 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6356 0.9969 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5200 1.8886 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6496 -1.3184 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7301 -1.3994 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6353 -1.8965 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9713 -1.2937 -1.8486 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1382 -3.1484 -0.9378 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4323 -0.1186 0.6247 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8108 -0.0693 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5298 -1.0201 0.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3633 1.3096 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4132 2.0261 -0.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0908 2.1329 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0926 -0.2574 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5356 -1.8442 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9535 1.3658 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5200 2.9358 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1087 -2.3153 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5227 -1.0280 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3452 -2.1271 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1826 -3.3382 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0143 0.6548 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5261 1.8810 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3144 1.1777 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8279 2.9229 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3392 1.5041 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 6 1 1 0 + 1 17 1 0 + 2 18 1 0 + 3 19 1 0 + 5 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 11 25 1 0 + 12 26 1 0 + 15 27 1 0 + 15 28 1 0 + 16 29 1 0 + 16 30 1 0 +M END diff --git a/structures_3d/JBCLFWXMTIKCCB-UHFFFAOYSA-N.xyz b/structures_3d/JBCLFWXMTIKCCB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5f04318c9c925c87a8b0d37f5829696676c59536 --- /dev/null +++ b/structures_3d/JBCLFWXMTIKCCB-UHFFFAOYSA-N.xyz @@ -0,0 +1,32 @@ +30 + +C 3.402272 1.437778 -0.586375 +C 3.402290 0.094703 -0.957359 +C 2.517706 -0.798743 -0.351329 +C 1.622527 -0.355476 0.631874 +C 1.635555 0.996851 1.001043 +C 2.520040 1.888596 0.393116 +C 0.649551 -1.318378 1.276655 +C -0.730125 -1.399353 0.606481 +C -0.635329 -1.896477 -0.838881 +O -0.971310 -1.293708 -1.848625 +O -0.138178 -3.148362 -0.937757 +N -1.432302 -0.118587 0.624725 +C -2.810758 -0.069287 0.616862 +O -3.529827 -1.020079 0.905334 +C -3.363266 1.309609 0.240424 +N -2.413160 2.026128 -0.637959 +H 4.090831 2.132876 -1.059389 +H 4.092553 -0.257403 -1.719509 +H 2.535632 -1.844199 -0.651607 +H 0.953527 1.365837 1.764732 +H 2.520001 2.935808 0.684191 +H 1.108741 -2.315334 1.303597 +H 0.522723 -1.028031 2.328376 +H -1.345199 -2.127080 1.149951 +H -0.182564 -3.338183 -1.898953 +H -1.014329 0.654819 0.105920 +H -3.526110 1.880999 1.158682 +H -4.314383 1.177661 -0.283987 +H -2.827872 2.922896 -0.892316 +H -2.339238 1.504119 -1.516409 diff --git a/structures_3d/JBCLFWXMTIKCCB-VIFPVBQESA-N.pdb b/structures_3d/JBCLFWXMTIKCCB-VIFPVBQESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..363029930a5adbe756dd8a8400d4390647a4d500 --- /dev/null +++ b/structures_3d/JBCLFWXMTIKCCB-VIFPVBQESA-N.pdb @@ -0,0 +1,45 @@ +HETATM 1 C1 UNL 1 3.402 1.438 -0.586 1.00 0.00 C +HETATM 2 C2 UNL 1 3.402 0.095 -0.957 1.00 0.00 C +HETATM 3 C3 UNL 1 2.518 -0.799 -0.351 1.00 0.00 C +HETATM 4 C4 UNL 1 1.623 -0.355 0.632 1.00 0.00 C +HETATM 5 C5 UNL 1 1.636 0.997 1.001 1.00 0.00 C +HETATM 6 C6 UNL 1 2.520 1.889 0.393 1.00 0.00 C +HETATM 7 C7 UNL 1 0.650 -1.318 1.277 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.730 -1.399 0.606 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.635 -1.896 -0.839 1.00 0.00 C +HETATM 10 O1 UNL 1 -0.971 -1.294 -1.849 1.00 0.00 O +HETATM 11 O2 UNL 1 -0.138 -3.148 -0.938 1.00 0.00 O +HETATM 12 N1 UNL 1 -1.432 -0.119 0.625 1.00 0.00 N +HETATM 13 C10 UNL 1 -2.811 -0.069 0.617 1.00 0.00 C +HETATM 14 O3 UNL 1 -3.530 -1.020 0.905 1.00 0.00 O +HETATM 15 C11 UNL 1 -3.363 1.310 0.240 1.00 0.00 C +HETATM 16 N2 UNL 1 -2.413 2.026 -0.638 1.00 0.00 N +HETATM 17 H1 UNL 1 4.091 2.133 -1.059 1.00 0.00 H +HETATM 18 H2 UNL 1 4.093 -0.257 -1.720 1.00 0.00 H +HETATM 19 H3 UNL 1 2.536 -1.844 -0.652 1.00 0.00 H +HETATM 20 H4 UNL 1 0.954 1.366 1.765 1.00 0.00 H +HETATM 21 H5 UNL 1 2.520 2.936 0.684 1.00 0.00 H +HETATM 22 H6 UNL 1 1.109 -2.315 1.304 1.00 0.00 H +HETATM 23 H7 UNL 1 0.523 -1.028 2.328 1.00 0.00 H +HETATM 24 H8 UNL 1 -1.345 -2.127 1.150 1.00 0.00 H +HETATM 25 H9 UNL 1 -0.183 -3.338 -1.899 1.00 0.00 H +HETATM 26 H10 UNL 1 -1.014 0.655 0.106 1.00 0.00 H +HETATM 27 H11 UNL 1 -3.526 1.881 1.159 1.00 0.00 H +HETATM 28 H12 UNL 1 -4.314 1.178 -0.284 1.00 0.00 H +HETATM 29 H13 UNL 1 -2.828 2.923 -0.892 1.00 0.00 H +HETATM 30 H14 UNL 1 -2.339 1.504 -1.516 1.00 0.00 H +CONECT 1 2 2 6 17 +CONECT 2 3 18 +CONECT 3 4 4 19 +CONECT 4 5 7 +CONECT 5 6 6 20 +CONECT 6 21 +CONECT 7 8 22 23 +CONECT 8 9 12 24 +CONECT 9 10 10 11 +CONECT 11 25 +CONECT 12 13 26 +CONECT 13 14 14 15 +CONECT 15 16 27 28 +CONECT 16 29 30 +END diff --git a/structures_3d/JBCLFWXMTIKCCB-VIFPVBQESA-N.sdf b/structures_3d/JBCLFWXMTIKCCB-VIFPVBQESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b96a7d8fd3473185b4b186bbfa46516e69e96f9a --- /dev/null +++ b/structures_3d/JBCLFWXMTIKCCB-VIFPVBQESA-N.sdf @@ -0,0 +1,65 @@ + + RDKit 3D + + 30 30 0 0 0 0 0 0 0 0999 V2000 + 3.4023 1.4378 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4023 0.0947 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5177 -0.7987 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6225 -0.3555 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6356 0.9969 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5200 1.8886 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6496 -1.3184 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7301 -1.3994 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6353 -1.8965 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9713 -1.2937 -1.8486 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1382 -3.1484 -0.9378 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4323 -0.1186 0.6247 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8108 -0.0693 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5298 -1.0201 0.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3633 1.3096 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4132 2.0261 -0.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0908 2.1329 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0926 -0.2574 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5356 -1.8442 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9535 1.3658 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5200 2.9358 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1087 -2.3153 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5227 -1.0280 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3452 -2.1271 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1826 -3.3382 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0143 0.6548 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5261 1.8810 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3144 1.1777 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8279 2.9229 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3392 1.5041 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 6 1 1 0 + 1 17 1 0 + 2 18 1 0 + 3 19 1 0 + 5 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 11 25 1 0 + 12 26 1 0 + 15 27 1 0 + 15 28 1 0 + 16 29 1 0 + 16 30 1 0 +M END diff --git a/structures_3d/JBCLFWXMTIKCCB-VIFPVBQESA-N.xyz b/structures_3d/JBCLFWXMTIKCCB-VIFPVBQESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5f04318c9c925c87a8b0d37f5829696676c59536 --- /dev/null +++ b/structures_3d/JBCLFWXMTIKCCB-VIFPVBQESA-N.xyz @@ -0,0 +1,32 @@ +30 + +C 3.402272 1.437778 -0.586375 +C 3.402290 0.094703 -0.957359 +C 2.517706 -0.798743 -0.351329 +C 1.622527 -0.355476 0.631874 +C 1.635555 0.996851 1.001043 +C 2.520040 1.888596 0.393116 +C 0.649551 -1.318378 1.276655 +C -0.730125 -1.399353 0.606481 +C -0.635329 -1.896477 -0.838881 +O -0.971310 -1.293708 -1.848625 +O -0.138178 -3.148362 -0.937757 +N -1.432302 -0.118587 0.624725 +C -2.810758 -0.069287 0.616862 +O -3.529827 -1.020079 0.905334 +C -3.363266 1.309609 0.240424 +N -2.413160 2.026128 -0.637959 +H 4.090831 2.132876 -1.059389 +H 4.092553 -0.257403 -1.719509 +H 2.535632 -1.844199 -0.651607 +H 0.953527 1.365837 1.764732 +H 2.520001 2.935808 0.684191 +H 1.108741 -2.315334 1.303597 +H 0.522723 -1.028031 2.328376 +H -1.345199 -2.127080 1.149951 +H -0.182564 -3.338183 -1.898953 +H -1.014329 0.654819 0.105920 +H -3.526110 1.880999 1.158682 +H -4.314383 1.177661 -0.283987 +H -2.827872 2.922896 -0.892316 +H -2.339238 1.504119 -1.516409 diff --git a/structures_3d/JBDSSBMEKXHSJF-UHFFFAOYSA-N.pdb b/structures_3d/JBDSSBMEKXHSJF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..98e64e5aec80e62d90444704c65f8787bbfc1c5c --- /dev/null +++ b/structures_3d/JBDSSBMEKXHSJF-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 -1.690 -0.257 0.329 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.162 1.045 -0.247 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.003 0.591 -1.124 1.00 0.00 C +HETATM 4 C4 UNL 1 0.613 -0.601 -0.382 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.430 -1.053 0.648 1.00 0.00 C +HETATM 6 C6 UNL 1 1.927 -0.270 0.285 1.00 0.00 C +HETATM 7 O1 UNL 1 2.919 -0.981 0.290 1.00 0.00 O +HETATM 8 O2 UNL 1 1.927 0.897 0.953 1.00 0.00 O +HETATM 9 H1 UNL 1 -2.316 -0.100 1.212 1.00 0.00 H +HETATM 10 H2 UNL 1 -2.287 -0.787 -0.422 1.00 0.00 H +HETATM 11 H3 UNL 1 -1.923 1.588 -0.815 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.801 1.698 0.556 1.00 0.00 H +HETATM 13 H5 UNL 1 0.702 1.405 -1.323 1.00 0.00 H +HETATM 14 H6 UNL 1 -0.395 0.252 -2.091 1.00 0.00 H +HETATM 15 H7 UNL 1 0.816 -1.401 -1.104 1.00 0.00 H +HETATM 16 H8 UNL 1 -0.104 -0.844 1.674 1.00 0.00 H +HETATM 17 H9 UNL 1 -0.619 -2.129 0.582 1.00 0.00 H +HETATM 18 H10 UNL 1 2.825 0.948 1.342 1.00 0.00 H +CONECT 1 2 5 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 6 15 +CONECT 5 16 17 +CONECT 6 7 7 8 +CONECT 8 18 +END diff --git a/structures_3d/JBDSSBMEKXHSJF-UHFFFAOYSA-N.sdf b/structures_3d/JBDSSBMEKXHSJF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e715316db9f7033a49102850b0f3aa985da0bbcb --- /dev/null +++ b/structures_3d/JBDSSBMEKXHSJF-UHFFFAOYSA-N.sdf @@ -0,0 +1,41 @@ + + RDKit 3D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -1.6896 -0.2571 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1619 1.0447 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0028 0.5914 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6133 -0.6010 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4299 -1.0525 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9274 -0.2704 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9195 -0.9815 0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9269 0.8972 0.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3156 -0.1001 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2875 -0.7871 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9231 1.5877 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8011 1.6980 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7016 1.4050 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3947 0.2519 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8157 -1.4009 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1042 -0.8435 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6193 -2.1292 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8254 0.9475 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 1 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 8 18 1 0 +M END diff --git a/structures_3d/JBDSSBMEKXHSJF-UHFFFAOYSA-N.xyz b/structures_3d/JBDSSBMEKXHSJF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..18e1dca4965daded887763f12c8c236f20f4b235 --- /dev/null +++ b/structures_3d/JBDSSBMEKXHSJF-UHFFFAOYSA-N.xyz @@ -0,0 +1,20 @@ +18 + +C -1.689591 -0.257100 0.328745 +C -1.161853 1.044696 -0.247278 +C -0.002809 0.591392 -1.124207 +C 0.613305 -0.600990 -0.381562 +C -0.429878 -1.052545 0.647753 +C 1.927395 -0.270429 0.284660 +O 2.919456 -0.981499 0.289666 +O 1.926890 0.897214 0.953125 +H -2.315613 -0.100084 1.211789 +H -2.287459 -0.787061 -0.422374 +H -1.923104 1.587661 -0.814642 +H -0.801143 1.697980 0.555592 +H 0.701568 1.405026 -1.323274 +H -0.394696 0.251876 -2.091268 +H 0.815666 -1.400892 -1.104465 +H -0.104168 -0.843516 1.673792 +H -0.619329 -2.129232 0.582336 +H 2.825366 0.947504 1.341624 diff --git a/structures_3d/JCKYGMPEJWAADB-UHFFFAOYSA-N.pdb b/structures_3d/JCKYGMPEJWAADB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1dac240d0f540ac7581115636f7c8c4affde541c --- /dev/null +++ b/structures_3d/JCKYGMPEJWAADB-UHFFFAOYSA-N.pdb @@ -0,0 +1,56 @@ +HETATM 1 CL1 UNL 1 -3.851 2.809 -1.134 1.00 0.00 CL +HETATM 2 C1 UNL 1 -2.976 2.591 0.407 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.397 1.299 1.115 1.00 0.00 C +HETATM 4 N1 UNL 1 -2.890 0.089 0.437 1.00 0.00 N +HETATM 5 C3 UNL 1 -1.519 -0.203 0.479 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.654 0.265 1.477 1.00 0.00 C +HETATM 7 C5 UNL 1 0.713 -0.047 1.471 1.00 0.00 C +HETATM 8 C6 UNL 1 1.259 -0.838 0.458 1.00 0.00 C +HETATM 9 C7 UNL 1 0.416 -1.301 -0.553 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.948 -0.987 -0.536 1.00 0.00 C +HETATM 11 C9 UNL 1 2.732 -1.154 0.435 1.00 0.00 C +HETATM 12 C10 UNL 1 3.527 -0.081 -0.309 1.00 0.00 C +HETATM 13 C11 UNL 1 5.014 -0.410 -0.327 1.00 0.00 C +HETATM 14 C12 UNL 1 5.784 0.669 -1.028 1.00 0.00 C +HETATM 15 O1 UNL 1 6.336 1.620 -0.500 1.00 0.00 O +HETATM 16 O2 UNL 1 5.798 0.515 -2.365 1.00 0.00 O +HETATM 17 C13 UNL 1 -3.774 -1.098 0.483 1.00 0.00 C +HETATM 18 C14 UNL 1 -4.936 -1.010 -0.514 1.00 0.00 C +HETATM 19 CL2 UNL 1 -4.408 -1.240 -2.200 1.00 0.00 CL +HETATM 20 H1 UNL 1 -1.905 2.623 0.190 1.00 0.00 H +HETATM 21 H2 UNL 1 -3.226 3.453 1.033 1.00 0.00 H +HETATM 22 H3 UNL 1 -4.493 1.272 1.159 1.00 0.00 H +HETATM 23 H4 UNL 1 -3.078 1.318 2.163 1.00 0.00 H +HETATM 24 H5 UNL 1 -1.016 0.869 2.302 1.00 0.00 H +HETATM 25 H6 UNL 1 1.347 0.337 2.267 1.00 0.00 H +HETATM 26 H7 UNL 1 0.808 -1.901 -1.370 1.00 0.00 H +HETATM 27 H8 UNL 1 -1.566 -1.342 -1.357 1.00 0.00 H +HETATM 28 H9 UNL 1 3.098 -1.251 1.465 1.00 0.00 H +HETATM 29 H10 UNL 1 2.889 -2.134 -0.034 1.00 0.00 H +HETATM 30 H11 UNL 1 3.373 0.898 0.163 1.00 0.00 H +HETATM 31 H12 UNL 1 3.157 0.016 -1.338 1.00 0.00 H +HETATM 32 H13 UNL 1 5.410 -0.500 0.691 1.00 0.00 H +HETATM 33 H14 UNL 1 5.207 -1.368 -0.824 1.00 0.00 H +HETATM 34 H15 UNL 1 6.305 1.288 -2.691 1.00 0.00 H +HETATM 35 H16 UNL 1 -4.188 -1.177 1.497 1.00 0.00 H +HETATM 36 H17 UNL 1 -3.230 -2.036 0.315 1.00 0.00 H +HETATM 37 H18 UNL 1 -5.661 -1.801 -0.302 1.00 0.00 H +HETATM 38 H19 UNL 1 -5.456 -0.050 -0.459 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 20 21 +CONECT 3 4 22 23 +CONECT 4 5 17 +CONECT 5 6 10 10 +CONECT 6 7 7 24 +CONECT 7 8 25 +CONECT 8 9 9 11 +CONECT 9 10 26 +CONECT 10 27 +CONECT 11 12 28 29 +CONECT 12 13 30 31 +CONECT 13 14 32 33 +CONECT 14 15 15 16 +CONECT 16 34 +CONECT 17 18 35 36 +CONECT 18 19 37 38 +END diff --git a/structures_3d/JCKYGMPEJWAADB-UHFFFAOYSA-N.sdf b/structures_3d/JCKYGMPEJWAADB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6d9d358c0f2816db805e6c14cf217f99e4e2793c --- /dev/null +++ b/structures_3d/JCKYGMPEJWAADB-UHFFFAOYSA-N.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 38 38 0 0 0 0 0 0 0 0999 V2000 + -3.8506 2.8089 -1.1343 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9763 2.5905 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3969 1.2986 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8902 0.0893 0.4369 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5194 -0.2030 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6536 0.2648 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7133 -0.0470 1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2592 -0.8384 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4159 -1.3012 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9478 -0.9869 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7324 -1.1539 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5272 -0.0807 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0140 -0.4104 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7838 0.6695 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3361 1.6197 -0.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7979 0.5151 -2.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7741 -1.0978 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9360 -1.0098 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4083 -1.2399 -2.2002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9055 2.6227 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2256 3.4529 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4932 1.2719 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0781 1.3178 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0163 0.8689 2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3466 0.3368 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8085 -1.9014 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5659 -1.3420 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0984 -1.2509 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8886 -2.1337 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3728 0.8984 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1571 0.0161 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4095 -0.5003 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2071 -1.3677 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3052 1.2880 -2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1880 -1.1770 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2300 -2.0363 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6613 -1.8013 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4562 -0.0501 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 8 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 4 17 1 0 + 17 18 1 0 + 18 19 1 0 + 10 5 2 0 + 2 20 1 0 + 2 21 1 0 + 3 22 1 0 + 3 23 1 0 + 6 24 1 0 + 7 25 1 0 + 9 26 1 0 + 10 27 1 0 + 11 28 1 0 + 11 29 1 0 + 12 30 1 0 + 12 31 1 0 + 13 32 1 0 + 13 33 1 0 + 16 34 1 0 + 17 35 1 0 + 17 36 1 0 + 18 37 1 0 + 18 38 1 0 +M END diff --git a/structures_3d/JCKYGMPEJWAADB-UHFFFAOYSA-N.xyz b/structures_3d/JCKYGMPEJWAADB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2cf3fb73f14a3c4d7e4b51689215a26ba1080c51 --- /dev/null +++ b/structures_3d/JCKYGMPEJWAADB-UHFFFAOYSA-N.xyz @@ -0,0 +1,40 @@ +38 + +Cl -3.850584 2.808855 -1.134284 +C -2.976349 2.590528 0.407127 +C -3.396919 1.298612 1.115339 +N -2.890166 0.089336 0.436923 +C -1.519401 -0.202954 0.479498 +C -0.653640 0.264831 1.477308 +C 0.713283 -0.046991 1.470628 +C 1.259193 -0.838433 0.457742 +C 0.415920 -1.301180 -0.552904 +C -0.947804 -0.986866 -0.536022 +C 2.732359 -1.153854 0.435411 +C 3.527190 -0.080748 -0.308592 +C 5.013968 -0.410389 -0.326808 +C 5.783828 0.669479 -1.028314 +O 6.336073 1.619673 -0.500344 +O 5.797869 0.515053 -2.364937 +C -3.774054 -1.097838 0.482571 +C -4.935962 -1.009825 -0.513767 +Cl -4.408347 -1.239936 -2.200190 +H -1.905480 2.622729 0.189801 +H -3.225609 3.452864 1.032584 +H -4.493204 1.271878 1.159053 +H -3.078130 1.317791 2.163401 +H -1.016309 0.868937 2.301509 +H 1.346561 0.336780 2.267409 +H 0.808479 -1.901381 -1.370302 +H -1.565917 -1.342035 -1.356948 +H 3.098404 -1.250925 1.465474 +H 2.888620 -2.133703 -0.033533 +H 3.372755 0.898398 0.163425 +H 3.157074 0.016059 -1.337589 +H 5.409500 -0.500341 0.691472 +H 5.207136 -1.367683 -0.824323 +H 6.305190 1.287981 -2.690594 +H -4.188029 -1.176962 1.496534 +H -3.230008 -2.036345 0.314723 +H -5.661322 -1.801334 -0.302371 +H -5.456167 -0.050061 -0.458577 diff --git a/structures_3d/JCPDHZIRSKZEAN-UHFFFAOYSA-N.pdb b/structures_3d/JCPDHZIRSKZEAN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0bb9aa6147115d4c29acfdd93abd8fc6f895ee22 --- /dev/null +++ b/structures_3d/JCPDHZIRSKZEAN-UHFFFAOYSA-N.pdb @@ -0,0 +1,257 @@ +HETATM 1 C1 UNL 1 0.351 -1.514 9.218 1.00 0.00 C +HETATM 2 C2 UNL 1 0.858 -0.971 7.896 1.00 0.00 C +HETATM 3 O1 UNL 1 -0.050 -1.385 6.869 1.00 0.00 O +HETATM 4 C3 UNL 1 0.308 -0.984 5.609 1.00 0.00 C +HETATM 5 O2 UNL 1 1.310 -0.327 5.355 1.00 0.00 O +HETATM 6 C4 UNL 1 -0.749 -1.467 4.618 1.00 0.00 C +HETATM 7 O3 UNL 1 -0.486 -1.276 3.231 1.00 0.00 O +HETATM 8 C5 UNL 1 -0.961 -0.081 2.759 1.00 0.00 C +HETATM 9 C6 UNL 1 -2.339 0.139 2.569 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.764 1.424 2.190 1.00 0.00 C +HETATM 11 C8 UNL 1 -1.844 2.441 1.951 1.00 0.00 C +HETATM 12 C9 UNL 1 -0.481 2.175 2.034 1.00 0.00 C +HETATM 13 C10 UNL 1 -0.019 0.903 2.406 1.00 0.00 C +HETATM 14 C11 UNL 1 1.467 0.602 2.356 1.00 0.00 C +HETATM 15 C12 UNL 1 1.973 0.274 0.960 1.00 0.00 C +HETATM 16 C13 UNL 1 2.292 1.344 0.107 1.00 0.00 C +HETATM 17 C14 UNL 1 2.637 1.114 -1.225 1.00 0.00 C +HETATM 18 C15 UNL 1 2.586 -0.179 -1.743 1.00 0.00 C +HETATM 19 C16 UNL 1 2.279 -1.275 -0.917 1.00 0.00 C +HETATM 20 C17 UNL 1 2.073 -1.043 0.457 1.00 0.00 C +HETATM 21 O4 UNL 1 1.946 -2.144 1.265 1.00 0.00 O +HETATM 22 C18 UNL 1 2.978 -2.262 2.239 1.00 0.00 C +HETATM 23 C19 UNL 1 4.034 -3.326 1.967 1.00 0.00 C +HETATM 24 O5 UNL 1 4.335 -4.220 2.752 1.00 0.00 O +HETATM 25 O6 UNL 1 4.687 -3.079 0.793 1.00 0.00 O +HETATM 26 C20 UNL 1 5.869 -3.854 0.555 1.00 0.00 C +HETATM 27 C21 UNL 1 5.537 -5.180 -0.104 1.00 0.00 C +HETATM 28 C22 UNL 1 2.298 -2.651 -1.552 1.00 0.00 C +HETATM 29 C23 UNL 1 1.223 -3.652 -1.175 1.00 0.00 C +HETATM 30 C24 UNL 1 -0.150 -3.446 -1.410 1.00 0.00 C +HETATM 31 C25 UNL 1 -1.101 -4.418 -1.042 1.00 0.00 C +HETATM 32 C26 UNL 1 -2.589 -4.245 -1.246 1.00 0.00 C +HETATM 33 C27 UNL 1 -3.286 -3.075 -0.580 1.00 0.00 C +HETATM 34 C28 UNL 1 -3.056 -2.656 0.747 1.00 0.00 C +HETATM 35 C29 UNL 1 -3.737 -1.549 1.298 1.00 0.00 C +HETATM 36 C30 UNL 1 -3.372 -0.971 2.653 1.00 0.00 C +HETATM 37 C31 UNL 1 -4.756 -0.941 0.547 1.00 0.00 C +HETATM 38 C32 UNL 1 -5.032 -1.388 -0.742 1.00 0.00 C +HETATM 39 C33 UNL 1 -4.298 -2.429 -1.312 1.00 0.00 C +HETATM 40 C34 UNL 1 -6.145 -0.787 -1.500 1.00 0.00 C +HETATM 41 O7 UNL 1 -7.294 -0.947 -1.116 1.00 0.00 O +HETATM 42 N1 UNL 1 -5.763 -0.106 -2.629 1.00 0.00 N +HETATM 43 C35 UNL 1 -6.719 0.546 -3.494 1.00 0.00 C +HETATM 44 C36 UNL 1 -6.786 2.037 -3.245 1.00 0.00 C +HETATM 45 C37 UNL 1 -5.766 2.826 -3.805 1.00 0.00 C +HETATM 46 C38 UNL 1 -5.762 4.209 -3.652 1.00 0.00 C +HETATM 47 C39 UNL 1 -6.783 4.845 -2.943 1.00 0.00 C +HETATM 48 C40 UNL 1 -7.818 4.074 -2.358 1.00 0.00 C +HETATM 49 C41 UNL 1 -7.820 2.659 -2.488 1.00 0.00 C +HETATM 50 C42 UNL 1 -8.868 1.955 -1.857 1.00 0.00 C +HETATM 51 C43 UNL 1 -9.883 2.608 -1.152 1.00 0.00 C +HETATM 52 C44 UNL 1 -9.895 3.999 -1.046 1.00 0.00 C +HETATM 53 C45 UNL 1 -8.853 4.740 -1.646 1.00 0.00 C +HETATM 54 C46 UNL 1 -8.852 6.152 -1.531 1.00 0.00 C +HETATM 55 C47 UNL 1 -7.814 6.886 -2.116 1.00 0.00 C +HETATM 56 C48 UNL 1 -6.791 6.240 -2.810 1.00 0.00 C +HETATM 57 C49 UNL 1 -9.888 6.794 -0.836 1.00 0.00 C +HETATM 58 C50 UNL 1 -10.916 6.055 -0.253 1.00 0.00 C +HETATM 59 C51 UNL 1 -10.918 4.666 -0.355 1.00 0.00 C +HETATM 60 O8 UNL 1 -2.138 -3.309 1.530 1.00 0.00 O +HETATM 61 C52 UNL 1 -2.730 -4.437 2.173 1.00 0.00 C +HETATM 62 C53 UNL 1 -1.729 -5.160 3.063 1.00 0.00 C +HETATM 63 O9 UNL 1 -0.676 -4.710 3.491 1.00 0.00 O +HETATM 64 O10 UNL 1 -2.211 -6.408 3.356 1.00 0.00 O +HETATM 65 C54 UNL 1 -1.368 -7.216 4.191 1.00 0.00 C +HETATM 66 C55 UNL 1 -0.322 -7.926 3.351 1.00 0.00 C +HETATM 67 C56 UNL 1 -0.649 -5.631 -0.492 1.00 0.00 C +HETATM 68 C57 UNL 1 0.704 -5.855 -0.271 1.00 0.00 C +HETATM 69 C58 UNL 1 1.628 -4.872 -0.607 1.00 0.00 C +HETATM 70 O11 UNL 1 -0.573 -2.252 -1.932 1.00 0.00 O +HETATM 71 C59 UNL 1 -0.632 -2.282 -3.353 1.00 0.00 C +HETATM 72 C60 UNL 1 -0.718 -0.893 -3.971 1.00 0.00 C +HETATM 73 O12 UNL 1 -0.869 -0.708 -5.175 1.00 0.00 O +HETATM 74 O13 UNL 1 -0.615 0.093 -3.041 1.00 0.00 O +HETATM 75 C61 UNL 1 -0.595 1.440 -3.529 1.00 0.00 C +HETATM 76 C62 UNL 1 -2.010 1.945 -3.744 1.00 0.00 C +HETATM 77 C63 UNL 1 3.072 2.225 -2.108 1.00 0.00 C +HETATM 78 O14 UNL 1 2.766 2.234 -3.294 1.00 0.00 O +HETATM 79 N2 UNL 1 3.875 3.168 -1.499 1.00 0.00 N +HETATM 80 C64 UNL 1 4.600 4.145 -2.279 1.00 0.00 C +HETATM 81 C65 UNL 1 6.010 3.672 -2.562 1.00 0.00 C +HETATM 82 C66 UNL 1 6.242 3.032 -3.791 1.00 0.00 C +HETATM 83 C67 UNL 1 7.512 2.576 -4.133 1.00 0.00 C +HETATM 84 C68 UNL 1 8.586 2.738 -3.254 1.00 0.00 C +HETATM 85 C69 UNL 1 8.372 3.352 -1.996 1.00 0.00 C +HETATM 86 C70 UNL 1 7.079 3.817 -1.633 1.00 0.00 C +HETATM 87 C71 UNL 1 6.931 4.399 -0.355 1.00 0.00 C +HETATM 88 C72 UNL 1 8.009 4.530 0.525 1.00 0.00 C +HETATM 89 C73 UNL 1 9.285 4.091 0.162 1.00 0.00 C +HETATM 90 C74 UNL 1 9.472 3.497 -1.106 1.00 0.00 C +HETATM 91 C75 UNL 1 10.762 3.051 -1.480 1.00 0.00 C +HETATM 92 C76 UNL 1 10.943 2.454 -2.733 1.00 0.00 C +HETATM 93 C77 UNL 1 9.867 2.294 -3.606 1.00 0.00 C +HETATM 94 C78 UNL 1 11.837 3.211 -0.594 1.00 0.00 C +HETATM 95 C79 UNL 1 11.645 3.798 0.656 1.00 0.00 C +HETATM 96 C80 UNL 1 10.376 4.233 1.033 1.00 0.00 C +HETATM 97 H1 UNL 1 0.299 -2.609 9.188 1.00 0.00 H +HETATM 98 H2 UNL 1 1.007 -1.215 10.040 1.00 0.00 H +HETATM 99 H3 UNL 1 -0.661 -1.152 9.422 1.00 0.00 H +HETATM 100 H4 UNL 1 0.895 0.124 7.936 1.00 0.00 H +HETATM 101 H5 UNL 1 1.858 -1.368 7.690 1.00 0.00 H +HETATM 102 H6 UNL 1 -1.702 -1.019 4.925 1.00 0.00 H +HETATM 103 H7 UNL 1 -0.836 -2.549 4.765 1.00 0.00 H +HETATM 104 H8 UNL 1 -3.822 1.636 2.052 1.00 0.00 H +HETATM 105 H9 UNL 1 -2.189 3.426 1.652 1.00 0.00 H +HETATM 106 H10 UNL 1 0.224 2.964 1.790 1.00 0.00 H +HETATM 107 H11 UNL 1 2.020 1.467 2.746 1.00 0.00 H +HETATM 108 H12 UNL 1 1.718 -0.202 3.043 1.00 0.00 H +HETATM 109 H13 UNL 1 2.247 2.362 0.483 1.00 0.00 H +HETATM 110 H14 UNL 1 2.814 -0.332 -2.796 1.00 0.00 H +HETATM 111 H15 UNL 1 2.498 -2.520 3.188 1.00 0.00 H +HETATM 112 H16 UNL 1 3.532 -1.331 2.408 1.00 0.00 H +HETATM 113 H17 UNL 1 6.435 -4.003 1.483 1.00 0.00 H +HETATM 114 H18 UNL 1 6.506 -3.266 -0.115 1.00 0.00 H +HETATM 115 H19 UNL 1 4.999 -5.020 -1.045 1.00 0.00 H +HETATM 116 H20 UNL 1 4.893 -5.790 0.539 1.00 0.00 H +HETATM 117 H21 UNL 1 6.451 -5.743 -0.317 1.00 0.00 H +HETATM 118 H22 UNL 1 2.254 -2.550 -2.645 1.00 0.00 H +HETATM 119 H23 UNL 1 3.290 -3.078 -1.363 1.00 0.00 H +HETATM 120 H24 UNL 1 -3.120 -5.150 -0.921 1.00 0.00 H +HETATM 121 H25 UNL 1 -2.751 -4.206 -2.331 1.00 0.00 H +HETATM 122 H26 UNL 1 -4.277 -0.575 3.135 1.00 0.00 H +HETATM 123 H27 UNL 1 -3.054 -1.772 3.324 1.00 0.00 H +HETATM 124 H28 UNL 1 -5.331 -0.114 0.957 1.00 0.00 H +HETATM 125 H29 UNL 1 -4.545 -2.762 -2.318 1.00 0.00 H +HETATM 126 H30 UNL 1 -4.778 0.053 -2.794 1.00 0.00 H +HETATM 127 H31 UNL 1 -6.383 0.369 -4.524 1.00 0.00 H +HETATM 128 H32 UNL 1 -7.699 0.063 -3.420 1.00 0.00 H +HETATM 129 H33 UNL 1 -4.967 2.362 -4.379 1.00 0.00 H +HETATM 130 H34 UNL 1 -4.957 4.786 -4.103 1.00 0.00 H +HETATM 131 H35 UNL 1 -8.914 0.869 -1.888 1.00 0.00 H +HETATM 132 H36 UNL 1 -10.664 2.009 -0.687 1.00 0.00 H +HETATM 133 H37 UNL 1 -7.793 7.970 -2.037 1.00 0.00 H +HETATM 134 H38 UNL 1 -5.999 6.840 -3.253 1.00 0.00 H +HETATM 135 H39 UNL 1 -9.901 7.878 -0.744 1.00 0.00 H +HETATM 136 H40 UNL 1 -11.715 6.562 0.282 1.00 0.00 H +HETATM 137 H41 UNL 1 -11.727 4.104 0.107 1.00 0.00 H +HETATM 138 H42 UNL 1 -3.562 -4.119 2.813 1.00 0.00 H +HETATM 139 H43 UNL 1 -3.094 -5.151 1.427 1.00 0.00 H +HETATM 140 H44 UNL 1 -0.908 -6.623 4.988 1.00 0.00 H +HETATM 141 H45 UNL 1 -2.014 -7.957 4.674 1.00 0.00 H +HETATM 142 H46 UNL 1 0.353 -7.208 2.875 1.00 0.00 H +HETATM 143 H47 UNL 1 0.273 -8.607 3.967 1.00 0.00 H +HETATM 144 H48 UNL 1 -0.797 -8.499 2.548 1.00 0.00 H +HETATM 145 H49 UNL 1 -1.354 -6.411 -0.217 1.00 0.00 H +HETATM 146 H50 UNL 1 1.041 -6.786 0.175 1.00 0.00 H +HETATM 147 H51 UNL 1 2.678 -5.061 -0.409 1.00 0.00 H +HETATM 148 H52 UNL 1 0.251 -2.769 -3.782 1.00 0.00 H +HETATM 149 H53 UNL 1 -1.535 -2.819 -3.663 1.00 0.00 H +HETATM 150 H54 UNL 1 0.006 1.522 -4.442 1.00 0.00 H +HETATM 151 H55 UNL 1 -0.105 2.050 -2.762 1.00 0.00 H +HETATM 152 H56 UNL 1 -2.007 3.008 -4.006 1.00 0.00 H +HETATM 153 H57 UNL 1 -2.614 1.802 -2.841 1.00 0.00 H +HETATM 154 H58 UNL 1 -2.504 1.389 -4.549 1.00 0.00 H +HETATM 155 H59 UNL 1 4.273 2.927 -0.603 1.00 0.00 H +HETATM 156 H60 UNL 1 4.069 4.352 -3.216 1.00 0.00 H +HETATM 157 H61 UNL 1 4.605 5.088 -1.723 1.00 0.00 H +HETATM 158 H62 UNL 1 5.421 2.884 -4.492 1.00 0.00 H +HETATM 159 H63 UNL 1 7.652 2.092 -5.098 1.00 0.00 H +HETATM 160 H64 UNL 1 5.967 4.766 -0.015 1.00 0.00 H +HETATM 161 H65 UNL 1 7.840 4.986 1.498 1.00 0.00 H +HETATM 162 H66 UNL 1 11.926 2.104 -3.040 1.00 0.00 H +HETATM 163 H67 UNL 1 10.042 1.822 -4.570 1.00 0.00 H +HETATM 164 H68 UNL 1 12.835 2.878 -0.870 1.00 0.00 H +HETATM 165 H69 UNL 1 12.485 3.918 1.335 1.00 0.00 H +HETATM 166 H70 UNL 1 10.246 4.689 2.012 1.00 0.00 H +CONECT 1 2 97 98 99 +CONECT 2 3 100 101 +CONECT 3 4 +CONECT 4 5 5 6 +CONECT 6 7 102 103 +CONECT 7 8 +CONECT 8 9 9 13 +CONECT 9 10 36 +CONECT 10 11 11 104 +CONECT 11 12 105 +CONECT 12 13 13 106 +CONECT 13 14 +CONECT 14 15 107 108 +CONECT 15 16 20 20 +CONECT 16 17 17 109 +CONECT 17 18 77 +CONECT 18 19 19 110 +CONECT 19 20 28 +CONECT 20 21 +CONECT 21 22 +CONECT 22 23 111 112 +CONECT 23 24 24 25 +CONECT 25 26 +CONECT 26 27 113 114 +CONECT 27 115 116 117 +CONECT 28 29 118 119 +CONECT 29 30 69 69 +CONECT 30 31 31 70 +CONECT 31 32 67 +CONECT 32 33 120 121 +CONECT 33 34 39 39 +CONECT 34 35 35 60 +CONECT 35 36 37 +CONECT 36 122 123 +CONECT 37 38 38 124 +CONECT 38 39 40 +CONECT 39 125 +CONECT 40 41 41 42 +CONECT 42 43 126 +CONECT 43 44 127 128 +CONECT 44 45 49 49 +CONECT 45 46 46 129 +CONECT 46 47 130 +CONECT 47 48 56 56 +CONECT 48 49 53 53 +CONECT 49 50 +CONECT 50 51 51 131 +CONECT 51 52 132 +CONECT 52 53 59 59 +CONECT 53 54 +CONECT 54 55 55 57 +CONECT 55 56 133 +CONECT 56 134 +CONECT 57 58 58 135 +CONECT 58 59 136 +CONECT 59 137 +CONECT 60 61 +CONECT 61 62 138 139 +CONECT 62 63 63 64 +CONECT 64 65 +CONECT 65 66 140 141 +CONECT 66 142 143 144 +CONECT 67 68 68 145 +CONECT 68 69 146 +CONECT 69 147 +CONECT 70 71 +CONECT 71 72 148 149 +CONECT 72 73 73 74 +CONECT 74 75 +CONECT 75 76 150 151 +CONECT 76 152 153 154 +CONECT 77 78 78 79 +CONECT 79 80 155 +CONECT 80 81 156 157 +CONECT 81 82 86 86 +CONECT 82 83 83 158 +CONECT 83 84 159 +CONECT 84 85 93 93 +CONECT 85 86 90 90 +CONECT 86 87 +CONECT 87 88 88 160 +CONECT 88 89 161 +CONECT 89 90 96 96 +CONECT 90 91 +CONECT 91 92 92 94 +CONECT 92 93 162 +CONECT 93 163 +CONECT 94 95 95 164 +CONECT 95 96 165 +CONECT 96 166 +END diff --git a/structures_3d/JCPDHZIRSKZEAN-UHFFFAOYSA-N.sdf b/structures_3d/JCPDHZIRSKZEAN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..474db8164ae27de57abad2b5049b59cc61270123 --- /dev/null +++ b/structures_3d/JCPDHZIRSKZEAN-UHFFFAOYSA-N.sdf @@ -0,0 +1,349 @@ + + RDKit 3D + +166178 0 0 0 0 0 0 0 0999 V2000 + 0.3512 -1.5144 9.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8578 -0.9714 7.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0503 -1.3849 6.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3084 -0.9836 5.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3098 -0.3270 5.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7491 -1.4675 4.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4856 -1.2764 3.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9612 -0.0812 2.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3393 0.1389 2.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7643 1.4240 2.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8440 2.4409 1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4810 2.1748 2.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0192 0.9025 2.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4667 0.6023 2.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9728 0.2738 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2921 1.3435 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6369 1.1140 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5864 -0.1789 -1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2789 -1.2754 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0730 -1.0434 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9464 -2.1439 1.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9779 -2.2621 2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0338 -3.3263 1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3346 -4.2200 2.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6866 -3.0787 0.7927 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8693 -3.8543 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5367 -5.1796 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2983 -2.6512 -1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2235 -3.6518 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1496 -3.4464 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1010 -4.4182 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5887 -4.2445 -1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2857 -3.0751 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0559 -2.6558 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7371 -1.5487 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3719 -0.9708 2.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7558 -0.9408 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0324 -1.3884 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2978 -2.4293 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1448 -0.7872 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2941 -0.9473 -1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7635 -0.1062 -2.6285 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7193 0.5459 -3.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7863 2.0366 -3.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7660 2.8259 -3.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7620 4.2087 -3.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7832 4.8455 -2.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8177 4.0742 -2.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8203 2.6588 -2.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8675 1.9550 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8829 2.6080 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8951 3.9994 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8531 4.7404 -1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8522 6.1518 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8141 6.8857 -2.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7912 6.2403 -2.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8879 6.7940 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9162 6.0554 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9181 4.6659 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1381 -3.3092 1.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7302 -4.4367 2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7291 -5.1598 3.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6763 -4.7100 3.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2114 -6.4077 3.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3675 -7.2163 4.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3219 -7.9259 3.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6488 -5.6313 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7041 -5.8548 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6281 -4.8720 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5728 -2.2516 -1.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6324 -2.2823 -3.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7176 -0.8930 -3.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8686 -0.7081 -5.1753 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6145 0.0927 -3.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5946 1.4405 -3.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0096 1.9452 -3.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0716 2.2247 -2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7659 2.2340 -3.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8747 3.1678 -1.4993 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5996 4.1455 -2.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0101 3.6720 -2.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2420 3.0320 -3.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5123 2.5758 -4.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5856 2.7377 -3.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3722 3.3521 -1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0790 3.8166 -1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9309 4.3986 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0091 4.5295 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2846 4.0912 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4716 3.4973 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7623 3.0509 -1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9433 2.4540 -2.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8675 2.2942 -3.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8368 3.2113 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6449 3.7979 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3761 4.2333 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2989 -2.6087 9.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0071 -1.2149 10.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6615 -1.1518 9.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8949 0.1238 7.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8584 -1.3680 7.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7024 -1.0192 4.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8362 -2.5487 4.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8222 1.6359 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1887 3.4265 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2239 2.9645 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0204 1.4674 2.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7185 -0.2016 3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2468 2.3616 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8142 -0.3324 -2.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4978 -2.5197 3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5316 -1.3311 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4346 -4.0027 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5057 -3.2661 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9986 -5.0203 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8932 -5.7898 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4508 -5.7434 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2537 -2.5501 -2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2903 -3.0782 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1200 -5.1495 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7509 -4.2061 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2767 -0.5751 3.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0543 -1.7719 3.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3309 -0.1143 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5452 -2.7623 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7780 0.0532 -2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3830 0.3688 -4.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6987 0.0634 -3.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9674 2.3617 -4.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9573 4.7863 -4.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9145 0.8694 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6640 2.0088 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7926 7.9696 -2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9985 6.8400 -3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9008 7.8776 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7145 6.5623 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7268 4.1042 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5621 -4.1185 2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0939 -5.1509 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9078 -6.6225 4.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0139 -7.9565 4.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3532 -7.2081 2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2731 -8.6072 3.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7970 -8.4986 2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3544 -6.4115 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0415 -6.7865 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6781 -5.0613 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2509 -2.7691 -3.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5354 -2.8188 -3.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0057 1.5220 -4.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1048 2.0502 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0065 3.0076 -4.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6137 1.8023 -2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5035 1.3892 -4.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2727 2.9268 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0692 4.3520 -3.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6053 5.0881 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4213 2.8839 -4.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6524 2.0921 -5.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9672 4.7660 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8402 4.9864 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9262 2.1044 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0420 1.8217 -4.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8354 2.8784 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4847 3.9184 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2455 4.6892 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 25 26 1 0 + 26 27 1 0 + 19 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 35 37 1 0 + 37 38 2 0 + 38 39 1 0 + 38 40 1 0 + 40 41 2 0 + 40 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 2 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 2 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 2 0 + 55 56 1 0 + 54 57 1 0 + 57 58 2 0 + 58 59 1 0 + 34 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 2 0 + 62 64 1 0 + 64 65 1 0 + 65 66 1 0 + 31 67 1 0 + 67 68 2 0 + 68 69 1 0 + 30 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 2 0 + 72 74 1 0 + 74 75 1 0 + 75 76 1 0 + 17 77 1 0 + 77 78 2 0 + 77 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 1 0 + 82 83 2 0 + 83 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 1 0 + 87 88 2 0 + 88 89 1 0 + 89 90 1 0 + 90 91 1 0 + 91 92 2 0 + 92 93 1 0 + 91 94 1 0 + 94 95 2 0 + 95 96 1 0 + 13 8 1 0 + 20 15 2 0 + 69 29 2 0 + 86 81 2 0 + 96 89 2 0 + 36 9 1 0 + 49 44 2 0 + 59 52 2 0 + 93 84 2 0 + 39 33 2 0 + 56 47 2 0 + 90 85 2 0 + 53 48 2 0 + 1 97 1 0 + 1 98 1 0 + 1 99 1 0 + 2100 1 0 + 2101 1 0 + 6102 1 0 + 6103 1 0 + 10104 1 0 + 11105 1 0 + 12106 1 0 + 14107 1 0 + 14108 1 0 + 16109 1 0 + 18110 1 0 + 22111 1 0 + 22112 1 0 + 26113 1 0 + 26114 1 0 + 27115 1 0 + 27116 1 0 + 27117 1 0 + 28118 1 0 + 28119 1 0 + 32120 1 0 + 32121 1 0 + 36122 1 0 + 36123 1 0 + 37124 1 0 + 39125 1 0 + 42126 1 0 + 43127 1 0 + 43128 1 0 + 45129 1 0 + 46130 1 0 + 50131 1 0 + 51132 1 0 + 55133 1 0 + 56134 1 0 + 57135 1 0 + 58136 1 0 + 59137 1 0 + 61138 1 0 + 61139 1 0 + 65140 1 0 + 65141 1 0 + 66142 1 0 + 66143 1 0 + 66144 1 0 + 67145 1 0 + 68146 1 0 + 69147 1 0 + 71148 1 0 + 71149 1 0 + 75150 1 0 + 75151 1 0 + 76152 1 0 + 76153 1 0 + 76154 1 0 + 79155 1 0 + 80156 1 0 + 80157 1 0 + 82158 1 0 + 83159 1 0 + 87160 1 0 + 88161 1 0 + 92162 1 0 + 93163 1 0 + 94164 1 0 + 95165 1 0 + 96166 1 0 +M END diff --git a/structures_3d/JCPDHZIRSKZEAN-UHFFFAOYSA-N.xyz b/structures_3d/JCPDHZIRSKZEAN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..97de231890ffdff4b3cfc8a0c88940913a50d4d1 --- /dev/null +++ b/structures_3d/JCPDHZIRSKZEAN-UHFFFAOYSA-N.xyz @@ -0,0 +1,168 @@ +166 + +C 0.351211 -1.514409 9.217549 +C 0.857753 -0.971356 7.896196 +O -0.050318 -1.384883 6.869441 +C 0.308390 -0.983586 5.608862 +O 1.309760 -0.327048 5.354804 +C -0.749096 -1.467476 4.618093 +O -0.485562 -1.276377 3.230567 +C -0.961228 -0.081233 2.758548 +C -2.339302 0.138938 2.569033 +C -2.764344 1.424042 2.189723 +C -1.844043 2.440885 1.950532 +C -0.480999 2.174769 2.034365 +C -0.019212 0.902542 2.406170 +C 1.466706 0.602307 2.355533 +C 1.972770 0.273790 0.960135 +C 2.292098 1.343524 0.107133 +C 2.636936 1.113959 -1.225138 +C 2.586448 -0.178868 -1.743178 +C 2.278900 -1.275392 -0.917415 +C 2.073036 -1.043354 0.457421 +O 1.946433 -2.143874 1.265301 +C 2.977914 -2.262098 2.239183 +C 4.033792 -3.326330 1.966692 +O 4.334608 -4.220045 2.751979 +O 4.686635 -3.078675 0.792748 +C 5.869255 -3.854319 0.555174 +C 5.536741 -5.179618 -0.103984 +C 2.298285 -2.651200 -1.551626 +C 1.223460 -3.651825 -1.174913 +C -0.149625 -3.446443 -1.410072 +C -1.100985 -4.418227 -1.041922 +C -2.588720 -4.244514 -1.246460 +C -3.285672 -3.075074 -0.580434 +C -3.055921 -2.655762 0.746549 +C -3.737117 -1.548708 1.298014 +C -3.371906 -0.970793 2.653020 +C -4.755793 -0.940785 0.547268 +C -5.032414 -1.388373 -0.741532 +C -4.297832 -2.429251 -1.311612 +C -6.144751 -0.787160 -1.499547 +O -7.294147 -0.947348 -1.116447 +N -5.763489 -0.106203 -2.628519 +C -6.719293 0.545867 -3.493648 +C -6.786270 2.036632 -3.244509 +C -5.765955 2.825930 -3.804739 +C -5.762044 4.208698 -3.652193 +C -6.783184 4.845479 -2.942631 +C -7.817717 4.074241 -2.358276 +C -7.820341 2.658811 -2.488417 +C -8.867533 1.955015 -1.856975 +C -9.882881 2.608035 -1.152182 +C -9.895136 3.999371 -1.046409 +C -8.853133 4.740369 -1.645517 +C -8.852237 6.151796 -1.530772 +C -7.814126 6.885709 -2.115755 +C -6.791153 6.240350 -2.810260 +C -9.887900 6.794042 -0.835949 +C -10.916235 6.055405 -0.253396 +C -10.918096 4.665896 -0.355200 +O -2.138071 -3.309165 1.530486 +C -2.730210 -4.436684 2.173079 +C -1.729103 -5.159788 3.062756 +O -0.676275 -4.710022 3.490893 +O -2.211434 -6.407658 3.356138 +C -1.367514 -7.216270 4.190848 +C -0.321942 -7.925860 3.351124 +C -0.648790 -5.631318 -0.491821 +C 0.704054 -5.854814 -0.270882 +C 1.628102 -4.872043 -0.606648 +O -0.572835 -2.251560 -1.931975 +C -0.632357 -2.282304 -3.353482 +C -0.717626 -0.893027 -3.970944 +O -0.868552 -0.708089 -5.175314 +O -0.614520 0.092676 -3.040799 +C -0.594557 1.440467 -3.528775 +C -2.009558 1.945167 -3.744137 +C 3.071633 2.224655 -2.107885 +O 2.765892 2.234016 -3.294442 +N 3.874722 3.167750 -1.499315 +C 4.599635 4.145491 -2.279320 +C 6.010128 3.672041 -2.561546 +C 6.242005 3.031989 -3.790714 +C 7.512329 2.575781 -4.133440 +C 8.585605 2.737673 -3.253553 +C 8.372155 3.352055 -1.996149 +C 7.078995 3.816584 -1.632833 +C 6.930924 4.398589 -0.354967 +C 8.009140 4.529543 0.525475 +C 9.284577 4.091242 0.162375 +C 9.471588 3.497331 -1.105833 +C 10.762284 3.050948 -1.480312 +C 10.943345 2.454047 -2.732900 +C 9.867500 2.294182 -3.605761 +C 11.836822 3.211327 -0.593744 +C 11.644861 3.797932 0.656081 +C 10.376071 4.233264 1.032542 +H 0.298870 -2.608689 9.188129 +H 1.007063 -1.214873 10.039811 +H -0.661478 -1.151765 9.421510 +H 0.894878 0.123757 7.935737 +H 1.858426 -1.367980 7.690037 +H -1.702394 -1.019151 4.924897 +H -0.836208 -2.548749 4.765144 +H -3.822170 1.635947 2.051716 +H -2.188713 3.426462 1.651803 +H 0.223875 2.964477 1.790126 +H 2.020414 1.467429 2.745773 +H 1.718469 -0.201649 3.042710 +H 2.246752 2.361606 0.482821 +H 2.814200 -0.332420 -2.796356 +H 2.497757 -2.519686 3.188280 +H 3.531570 -1.331061 2.408130 +H 6.434619 -4.002749 1.483060 +H 6.505723 -3.266061 -0.114697 +H 4.998557 -5.020346 -1.045364 +H 4.893180 -5.789780 0.538690 +H 6.450810 -5.743368 -0.317479 +H 2.253654 -2.550134 -2.644743 +H 3.290344 -3.078225 -1.362940 +H -3.120017 -5.149522 -0.921379 +H -2.750931 -4.206111 -2.331365 +H -4.276740 -0.575083 3.134545 +H -3.054289 -1.771898 3.323815 +H -5.330879 -0.114349 0.957494 +H -4.545198 -2.762342 -2.317784 +H -4.777958 0.053239 -2.793787 +H -6.382969 0.368774 -4.523508 +H -7.698745 0.063393 -3.419724 +H -4.967425 2.361687 -4.379479 +H -4.957277 4.786297 -4.103101 +H -8.914454 0.869400 -1.887961 +H -10.663954 2.008778 -0.687410 +H -7.792597 7.969631 -2.036773 +H -5.998546 6.840024 -3.253165 +H -9.900788 7.877616 -0.743983 +H -11.714517 6.562252 0.281711 +H -11.726806 4.104226 0.107465 +H -3.562124 -4.118515 2.813076 +H -3.093919 -5.150906 1.426832 +H -0.907829 -6.622524 4.988360 +H -2.013878 -7.956518 4.674424 +H 0.353189 -7.208072 2.875033 +H 0.273125 -8.607181 3.966900 +H -0.796951 -8.498571 2.547750 +H -1.354354 -6.411464 -0.216614 +H 1.041466 -6.786498 0.175286 +H 2.678127 -5.061285 -0.409419 +H 0.250931 -2.769110 -3.782449 +H -1.535440 -2.818823 -3.663446 +H 0.005682 1.522026 -4.442135 +H -0.104817 2.050196 -2.761917 +H -2.006506 3.007559 -4.005647 +H -2.613726 1.802255 -2.840976 +H -2.503514 1.389165 -4.548641 +H 4.272663 2.926810 -0.603333 +H 4.069188 4.351964 -3.216483 +H 4.605260 5.088117 -1.723238 +H 5.421277 2.883879 -4.491975 +H 7.652354 2.092123 -5.097792 +H 5.967230 4.766039 -0.014591 +H 7.840210 4.986411 1.498013 +H 11.926185 2.104359 -3.040127 +H 10.042046 1.821702 -4.570151 +H 12.835386 2.878350 -0.870075 +H 12.484679 3.918396 1.334706 +H 10.245501 4.689167 2.011516 diff --git a/structures_3d/JCSZAFPDYSCWCG-UHFFFAOYSA-N.pdb b/structures_3d/JCSZAFPDYSCWCG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ede2612515e10324714f7a9cc6f6aca4c2760f8f --- /dev/null +++ b/structures_3d/JCSZAFPDYSCWCG-UHFFFAOYSA-N.pdb @@ -0,0 +1,54 @@ +HETATM 1 C1 UNL 1 2.327 1.124 -0.554 1.00 0.00 C +HETATM 2 C2 UNL 1 2.709 -0.252 0.011 1.00 0.00 C +HETATM 3 C3 UNL 1 2.068 -1.347 -0.855 1.00 0.00 C +HETATM 4 C4 UNL 1 0.539 -1.196 -0.855 1.00 0.00 C +HETATM 5 C5 UNL 1 0.148 0.191 -1.424 1.00 0.00 C +HETATM 6 C6 UNL 1 0.800 1.293 -0.552 1.00 0.00 C +HETATM 7 C7 UNL 1 0.259 1.171 0.894 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.269 1.320 0.893 1.00 0.00 C +HETATM 9 C9 UNL 1 -1.925 0.223 0.026 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.380 0.349 -1.411 1.00 0.00 C +HETATM 11 C11 UNL 1 -1.528 -1.152 0.598 1.00 0.00 C +HETATM 12 C12 UNL 1 0.000 -1.316 0.594 1.00 0.00 C +HETATM 13 C13 UNL 1 0.652 -0.214 1.465 1.00 0.00 C +HETATM 14 C14 UNL 1 2.180 -0.372 1.447 1.00 0.00 C +HETATM 15 C15 UNL 1 -3.436 0.384 0.035 1.00 0.00 C +HETATM 16 O1 UNL 1 -4.078 1.237 0.625 1.00 0.00 O +HETATM 17 O2 UNL 1 -4.077 -0.542 -0.705 1.00 0.00 O +HETATM 18 H1 UNL 1 2.791 1.916 0.046 1.00 0.00 H +HETATM 19 H2 UNL 1 2.713 1.230 -1.575 1.00 0.00 H +HETATM 20 H3 UNL 1 3.799 -0.366 0.006 1.00 0.00 H +HETATM 21 H4 UNL 1 2.450 -1.284 -1.881 1.00 0.00 H +HETATM 22 H5 UNL 1 2.346 -2.337 -0.473 1.00 0.00 H +HETATM 23 H6 UNL 1 0.102 -1.987 -1.478 1.00 0.00 H +HETATM 24 H7 UNL 1 0.507 0.280 -2.457 1.00 0.00 H +HETATM 25 H8 UNL 1 0.550 2.282 -0.958 1.00 0.00 H +HETATM 26 H9 UNL 1 0.694 1.963 1.518 1.00 0.00 H +HETATM 27 H10 UNL 1 -1.542 2.316 0.519 1.00 0.00 H +HETATM 28 H11 UNL 1 -1.645 1.266 1.924 1.00 0.00 H +HETATM 29 H12 UNL 1 -1.829 -0.411 -2.063 1.00 0.00 H +HETATM 30 H13 UNL 1 -1.659 1.321 -1.839 1.00 0.00 H +HETATM 31 H14 UNL 1 -1.981 -1.961 0.010 1.00 0.00 H +HETATM 32 H15 UNL 1 -1.913 -1.264 1.620 1.00 0.00 H +HETATM 33 H16 UNL 1 0.253 -2.304 1.000 1.00 0.00 H +HETATM 34 H17 UNL 1 0.296 -0.302 2.499 1.00 0.00 H +HETATM 35 H18 UNL 1 2.460 -1.344 1.870 1.00 0.00 H +HETATM 36 H19 UNL 1 2.642 0.395 2.081 1.00 0.00 H +HETATM 37 H20 UNL 1 -5.024 -0.311 -0.601 1.00 0.00 H +CONECT 1 2 6 18 19 +CONECT 2 3 14 20 +CONECT 3 4 21 22 +CONECT 4 5 12 23 +CONECT 5 6 10 24 +CONECT 6 7 25 +CONECT 7 8 13 26 +CONECT 8 9 27 28 +CONECT 9 10 11 15 +CONECT 10 29 30 +CONECT 11 12 31 32 +CONECT 12 13 33 +CONECT 13 14 34 +CONECT 14 35 36 +CONECT 15 16 16 17 +CONECT 17 37 +END diff --git a/structures_3d/JCSZAFPDYSCWCG-UHFFFAOYSA-N.sdf b/structures_3d/JCSZAFPDYSCWCG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2e46e2ac705fa8649735692cb85b53ba344992db --- /dev/null +++ b/structures_3d/JCSZAFPDYSCWCG-UHFFFAOYSA-N.sdf @@ -0,0 +1,83 @@ + + RDKit 3D + + 37 41 0 0 0 0 0 0 0 0999 V2000 + 2.3273 1.1238 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7092 -0.2521 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0685 -1.3468 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5388 -1.1965 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1483 0.1914 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7998 1.2933 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2595 1.1712 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2692 1.3200 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9249 0.2234 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3803 0.3494 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5279 -1.1523 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0001 -1.3164 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6516 -0.2142 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1803 -0.3715 1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4360 0.3843 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0779 1.2375 0.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0769 -0.5423 -0.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7913 1.9165 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7134 1.2302 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7989 -0.3657 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4496 -1.2838 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3461 -2.3368 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1023 -1.9872 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5066 0.2798 -2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5497 2.2815 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6942 1.9626 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5418 2.3158 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6450 1.2660 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8289 -0.4114 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6592 1.3213 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9812 -1.9611 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9133 -1.2639 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2527 -2.3040 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2957 -0.3023 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4604 -1.3442 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6418 0.3955 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0238 -0.3109 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 9 15 1 0 + 15 16 2 0 + 15 17 1 0 + 6 1 1 0 + 14 2 1 0 + 12 4 1 0 + 10 5 1 0 + 13 7 1 0 + 1 18 1 0 + 1 19 1 0 + 2 20 1 0 + 3 21 1 0 + 3 22 1 0 + 4 23 1 0 + 5 24 1 0 + 6 25 1 0 + 7 26 1 0 + 8 27 1 0 + 8 28 1 0 + 10 29 1 0 + 10 30 1 0 + 11 31 1 0 + 11 32 1 0 + 12 33 1 0 + 13 34 1 0 + 14 35 1 0 + 14 36 1 0 + 17 37 1 0 +M END diff --git a/structures_3d/JCSZAFPDYSCWCG-UHFFFAOYSA-N.xyz b/structures_3d/JCSZAFPDYSCWCG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..89f447e84255027e80d77973ac45ad03c2f5e3bd --- /dev/null +++ b/structures_3d/JCSZAFPDYSCWCG-UHFFFAOYSA-N.xyz @@ -0,0 +1,39 @@ +37 + +C 2.327305 1.123794 -0.553605 +C 2.709190 -0.252110 0.010576 +C 2.068471 -1.346755 -0.854649 +C 0.538777 -1.196474 -0.854693 +C 0.148302 0.191352 -1.423649 +C 0.799758 1.293292 -0.551894 +C 0.259490 1.171201 0.894441 +C -1.269200 1.320041 0.893394 +C -1.924869 0.223361 0.025549 +C -1.380304 0.349361 -1.411436 +C -1.527887 -1.152294 0.597680 +C 0.000117 -1.316420 0.593652 +C 0.651601 -0.214205 1.465038 +C 2.180347 -0.371501 1.447002 +C -3.436039 0.384277 0.034814 +O -4.077905 1.237489 0.625357 +O -4.076868 -0.542293 -0.704780 +H 2.791336 1.916481 0.046032 +H 2.713413 1.230228 -1.574796 +H 3.798915 -0.365662 0.005752 +H 2.449620 -1.283810 -1.881294 +H 2.346135 -2.336761 -0.472514 +H 0.102327 -1.987168 -1.477735 +H 0.506619 0.279772 -2.457024 +H 0.549669 2.281515 -0.957768 +H 0.694212 1.962625 1.517901 +H -1.541803 2.315792 0.519236 +H -1.644977 1.266006 1.923782 +H -1.828916 -0.411441 -2.063234 +H -1.659225 1.321261 -1.839199 +H -1.981214 -1.961080 0.010082 +H -1.913299 -1.263933 1.619621 +H 0.252686 -2.303979 0.999866 +H 0.295732 -0.302285 2.499187 +H 2.460394 -1.344220 1.869647 +H 2.641849 0.395457 2.081062 +H -5.023757 -0.310913 -0.601403 diff --git a/structures_3d/JDSHMPZPIAZGSV-UHFFFAOYSA-N.pdb b/structures_3d/JDSHMPZPIAZGSV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..44ae9c866ad81110a9af0579c709fc8c45cc84e2 --- /dev/null +++ b/structures_3d/JDSHMPZPIAZGSV-UHFFFAOYSA-N.pdb @@ -0,0 +1,24 @@ +HETATM 1 N1 UNL 1 -0.820 2.302 -1.078 1.00 0.00 N +HETATM 2 C1 UNL 1 -0.375 1.083 -0.606 1.00 0.00 C +HETATM 3 N2 UNL 1 0.897 0.995 -0.254 1.00 0.00 N +HETATM 4 C2 UNL 1 1.268 -0.194 0.189 1.00 0.00 C +HETATM 5 N3 UNL 1 2.586 -0.347 0.570 1.00 0.00 N +HETATM 6 N4 UNL 1 0.466 -1.235 0.341 1.00 0.00 N +HETATM 7 C3 UNL 1 -0.783 -1.033 -0.042 1.00 0.00 C +HETATM 8 N5 UNL 1 -1.265 0.112 -0.496 1.00 0.00 N +HETATM 9 N6 UNL 1 -1.666 -2.085 0.093 1.00 0.00 N +HETATM 10 H1 UNL 1 -0.222 3.052 -0.762 1.00 0.00 H +HETATM 11 H2 UNL 1 -1.816 2.400 -0.941 1.00 0.00 H +HETATM 12 H3 UNL 1 3.002 0.545 0.798 1.00 0.00 H +HETATM 13 H4 UNL 1 2.684 -1.099 1.236 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.340 -2.745 0.784 1.00 0.00 H +HETATM 15 H6 UNL 1 -2.617 -1.752 0.167 1.00 0.00 H +CONECT 1 2 10 11 +CONECT 2 3 3 8 +CONECT 3 4 +CONECT 4 5 6 6 +CONECT 5 12 13 +CONECT 6 7 +CONECT 7 8 8 9 +CONECT 9 14 15 +END diff --git a/structures_3d/JDSHMPZPIAZGSV-UHFFFAOYSA-N.sdf b/structures_3d/JDSHMPZPIAZGSV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c5c7eb1c2230dd783354667be8887c2be3620da5 --- /dev/null +++ b/structures_3d/JDSHMPZPIAZGSV-UHFFFAOYSA-N.sdf @@ -0,0 +1,35 @@ + + RDKit 3D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + -0.8201 2.3021 -1.0778 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3748 1.0833 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8965 0.9951 -0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2680 -0.1942 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5862 -0.3467 0.5704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4664 -1.2347 0.3412 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7830 -1.0327 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2647 0.1115 -0.4964 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6664 -2.0853 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2219 3.0518 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8157 2.4002 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0016 0.5451 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6844 -1.0992 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3400 -2.7445 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6166 -1.7518 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 8 2 1 0 + 1 10 1 0 + 1 11 1 0 + 5 12 1 0 + 5 13 1 0 + 9 14 1 0 + 9 15 1 0 +M END diff --git a/structures_3d/JDSHMPZPIAZGSV-UHFFFAOYSA-N.xyz b/structures_3d/JDSHMPZPIAZGSV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ae8460d5bd753632da71b94d15f599b060cfc6b6 --- /dev/null +++ b/structures_3d/JDSHMPZPIAZGSV-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +N -0.820089 2.302094 -1.077803 +C -0.374806 1.083301 -0.606035 +N 0.896549 0.995109 -0.253640 +C 1.268031 -0.194205 0.188898 +N 2.586170 -0.346687 0.570414 +N 0.466434 -1.234658 0.341228 +C -0.782982 -1.032723 -0.041511 +N -1.264710 0.111518 -0.496434 +N -1.666401 -2.085273 0.092682 +H -0.221931 3.051793 -0.762020 +H -1.815696 2.400214 -0.941054 +H 3.001626 0.545082 0.797799 +H 2.684449 -1.099199 1.236468 +H -1.340030 -2.744534 0.784359 +H -2.616615 -1.751833 0.166649 diff --git a/structures_3d/JFJZZMVDLULRGK-URLMMPGGSA-O.pdb b/structures_3d/JFJZZMVDLULRGK-URLMMPGGSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..868f3f54fc754289a893578afdcc56354217e7eb --- /dev/null +++ b/structures_3d/JFJZZMVDLULRGK-URLMMPGGSA-O.pdb @@ -0,0 +1,131 @@ +HETATM 1 C1 UNL 1 6.156 -1.635 -2.878 1.00 0.00 C +HETATM 2 N1 UNL 1 5.758 -0.898 -1.685 1.00 0.00 N +HETATM 3 C2 UNL 1 6.459 -1.388 -0.492 1.00 0.00 C +HETATM 4 C3 UNL 1 6.256 -0.451 0.708 1.00 0.00 C +HETATM 5 C4 UNL 1 4.864 0.120 0.819 1.00 0.00 C +HETATM 6 C5 UNL 1 4.496 0.835 1.975 1.00 0.00 C +HETATM 7 C6 UNL 1 3.240 1.447 2.075 1.00 0.00 C +HETATM 8 C7 UNL 1 2.359 1.379 0.986 1.00 0.00 C +HETATM 9 C8 UNL 1 2.736 0.686 -0.173 1.00 0.00 C +HETATM 10 C9 UNL 1 3.968 0.018 -0.255 1.00 0.00 C +HETATM 11 C10 UNL 1 4.289 -0.854 -1.473 1.00 0.00 C +HETATM 12 C11 UNL 1 3.601 -2.257 -1.358 1.00 0.00 C +HETATM 13 C12 UNL 1 2.085 -2.226 -1.357 1.00 0.00 C +HETATM 14 C13 UNL 1 1.362 -2.136 -2.551 1.00 0.00 C +HETATM 15 C14 UNL 1 -0.033 -2.034 -2.526 1.00 0.00 C +HETATM 16 C15 UNL 1 -0.725 -1.999 -1.311 1.00 0.00 C +HETATM 17 C16 UNL 1 -0.004 -2.097 -0.119 1.00 0.00 C +HETATM 18 C17 UNL 1 1.386 -2.234 -0.143 1.00 0.00 C +HETATM 19 O1 UNL 1 -2.096 -1.823 -1.422 1.00 0.00 O +HETATM 20 C18 UNL 1 -2.860 -1.749 -0.280 1.00 0.00 C +HETATM 21 C19 UNL 1 -3.599 -0.577 0.009 1.00 0.00 C +HETATM 22 C20 UNL 1 -3.740 0.597 -0.983 1.00 0.00 C +HETATM 23 C21 UNL 1 -2.588 0.998 -1.968 1.00 0.00 C +HETATM 24 C22 UNL 1 -1.412 1.826 -1.506 1.00 0.00 C +HETATM 25 C23 UNL 1 -0.672 1.516 -0.360 1.00 0.00 C +HETATM 26 C24 UNL 1 0.424 2.306 0.008 1.00 0.00 C +HETATM 27 C25 UNL 1 0.779 3.426 -0.745 1.00 0.00 C +HETATM 28 C26 UNL 1 0.076 3.729 -1.903 1.00 0.00 C +HETATM 29 C27 UNL 1 -1.002 2.926 -2.286 1.00 0.00 C +HETATM 30 O2 UNL 1 1.814 4.213 -0.338 1.00 0.00 O +HETATM 31 O3 UNL 1 1.111 1.961 1.147 1.00 0.00 O +HETATM 32 N2 UNL 1 -4.471 1.890 -0.379 1.00 0.00 N1+ +HETATM 33 C28 UNL 1 -5.702 1.403 0.395 1.00 0.00 C +HETATM 34 C29 UNL 1 -5.303 0.534 1.575 1.00 0.00 C +HETATM 35 C30 UNL 1 -4.409 -0.612 1.179 1.00 0.00 C +HETATM 36 C31 UNL 1 -4.429 -1.742 2.031 1.00 0.00 C +HETATM 37 C32 UNL 1 -3.744 -2.898 1.694 1.00 0.00 C +HETATM 38 C33 UNL 1 -2.997 -2.901 0.520 1.00 0.00 C +HETATM 39 O4 UNL 1 -2.393 -4.073 0.134 1.00 0.00 O +HETATM 40 O5 UNL 1 -3.740 -4.074 2.393 1.00 0.00 O +HETATM 41 C34 UNL 1 -4.436 -4.096 3.635 1.00 0.00 C +HETATM 42 C35 UNL 1 -4.982 2.807 -1.492 1.00 0.00 C +HETATM 43 C36 UNL 1 -3.576 2.715 0.547 1.00 0.00 C +HETATM 44 O6 UNL 1 2.785 2.120 3.181 1.00 0.00 O +HETATM 45 C37 UNL 1 3.719 2.363 4.224 1.00 0.00 C +HETATM 46 H1 UNL 1 7.216 -1.457 -3.093 1.00 0.00 H +HETATM 47 H2 UNL 1 5.599 -1.289 -3.756 1.00 0.00 H +HETATM 48 H3 UNL 1 6.016 -2.716 -2.779 1.00 0.00 H +HETATM 49 H4 UNL 1 7.537 -1.455 -0.682 1.00 0.00 H +HETATM 50 H5 UNL 1 6.132 -2.403 -0.231 1.00 0.00 H +HETATM 51 H6 UNL 1 6.510 -0.992 1.627 1.00 0.00 H +HETATM 52 H7 UNL 1 6.951 0.394 0.614 1.00 0.00 H +HETATM 53 H8 UNL 1 5.215 0.895 2.785 1.00 0.00 H +HETATM 54 H9 UNL 1 2.054 0.617 -1.015 1.00 0.00 H +HETATM 55 H10 UNL 1 3.870 -0.334 -2.347 1.00 0.00 H +HETATM 56 H11 UNL 1 3.900 -2.898 -2.196 1.00 0.00 H +HETATM 57 H12 UNL 1 3.937 -2.778 -0.452 1.00 0.00 H +HETATM 58 H13 UNL 1 1.878 -2.138 -3.509 1.00 0.00 H +HETATM 59 H14 UNL 1 -0.579 -1.970 -3.464 1.00 0.00 H +HETATM 60 H15 UNL 1 -0.485 -2.068 0.852 1.00 0.00 H +HETATM 61 H16 UNL 1 1.926 -2.301 0.800 1.00 0.00 H +HETATM 62 H17 UNL 1 -4.515 0.203 -1.661 1.00 0.00 H +HETATM 63 H18 UNL 1 -3.068 1.547 -2.791 1.00 0.00 H +HETATM 64 H19 UNL 1 -2.188 0.129 -2.491 1.00 0.00 H +HETATM 65 H20 UNL 1 -0.911 0.655 0.258 1.00 0.00 H +HETATM 66 H21 UNL 1 0.353 4.581 -2.518 1.00 0.00 H +HETATM 67 H22 UNL 1 -1.521 3.175 -3.211 1.00 0.00 H +HETATM 68 H23 UNL 1 2.074 4.814 -1.054 1.00 0.00 H +HETATM 69 H24 UNL 1 -6.258 2.283 0.739 1.00 0.00 H +HETATM 70 H25 UNL 1 -6.333 0.850 -0.312 1.00 0.00 H +HETATM 71 H26 UNL 1 -4.802 1.124 2.351 1.00 0.00 H +HETATM 72 H27 UNL 1 -6.226 0.144 2.023 1.00 0.00 H +HETATM 73 H28 UNL 1 -5.039 -1.707 2.931 1.00 0.00 H +HETATM 74 H29 UNL 1 -2.599 -4.729 0.829 1.00 0.00 H +HETATM 75 H30 UNL 1 -4.023 -3.359 4.331 1.00 0.00 H +HETATM 76 H31 UNL 1 -5.509 -3.943 3.485 1.00 0.00 H +HETATM 77 H32 UNL 1 -4.298 -5.088 4.077 1.00 0.00 H +HETATM 78 H33 UNL 1 -4.134 3.269 -2.000 1.00 0.00 H +HETATM 79 H34 UNL 1 -5.599 3.589 -1.038 1.00 0.00 H +HETATM 80 H35 UNL 1 -5.577 2.211 -2.189 1.00 0.00 H +HETATM 81 H36 UNL 1 -2.922 3.351 -0.051 1.00 0.00 H +HETATM 82 H37 UNL 1 -4.218 3.363 1.153 1.00 0.00 H +HETATM 83 H38 UNL 1 -3.002 2.046 1.191 1.00 0.00 H +HETATM 84 H39 UNL 1 3.221 2.974 4.983 1.00 0.00 H +HETATM 85 H40 UNL 1 4.026 1.427 4.702 1.00 0.00 H +HETATM 86 H41 UNL 1 4.585 2.926 3.861 1.00 0.00 H +CONECT 1 2 46 47 48 +CONECT 2 3 11 +CONECT 3 4 49 50 +CONECT 4 5 51 52 +CONECT 5 6 10 10 +CONECT 6 7 7 53 +CONECT 7 8 44 +CONECT 8 9 9 31 +CONECT 9 10 54 +CONECT 10 11 +CONECT 11 12 55 +CONECT 12 13 56 57 +CONECT 13 14 18 18 +CONECT 14 15 15 58 +CONECT 15 16 59 +CONECT 16 17 17 19 +CONECT 17 18 60 +CONECT 18 61 +CONECT 19 20 +CONECT 20 21 38 38 +CONECT 21 22 35 35 +CONECT 22 23 32 62 +CONECT 23 24 63 64 +CONECT 24 25 25 29 +CONECT 25 26 65 +CONECT 26 27 27 31 +CONECT 27 28 30 +CONECT 28 29 29 66 +CONECT 29 67 +CONECT 30 68 +CONECT 32 33 42 43 +CONECT 33 34 69 70 +CONECT 34 35 71 72 +CONECT 35 36 +CONECT 36 37 37 73 +CONECT 37 38 40 +CONECT 38 39 +CONECT 39 74 +CONECT 40 41 +CONECT 41 75 76 77 +CONECT 42 78 79 80 +CONECT 43 81 82 83 +CONECT 44 45 +CONECT 45 84 85 86 +END diff --git a/structures_3d/JFJZZMVDLULRGK-URLMMPGGSA-O.sdf b/structures_3d/JFJZZMVDLULRGK-URLMMPGGSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..61c70ff8ab8c61a3b7a15bdf00908af0b8d5156d --- /dev/null +++ b/structures_3d/JFJZZMVDLULRGK-URLMMPGGSA-O.sdf @@ -0,0 +1,184 @@ + + RDKit 3D + + 86 92 0 0 0 0 0 0 0 0999 V2000 + 6.1563 -1.6351 -2.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7582 -0.8984 -1.6849 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4585 -1.3883 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2561 -0.4515 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8637 0.1201 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4957 0.8348 1.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2404 1.4465 2.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3594 1.3787 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7360 0.6860 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9678 0.0178 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2889 -0.8536 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6009 -2.2572 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0847 -2.2262 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3616 -2.1360 -2.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0335 -2.0341 -2.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7253 -1.9991 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0038 -2.0967 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3856 -2.2338 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0957 -1.8234 -1.4217 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8605 -1.7494 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5992 -0.5766 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7401 0.5968 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5877 0.9984 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4119 1.8258 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6724 1.5157 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4240 2.3056 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7786 3.4255 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0758 3.7293 -1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0025 2.9258 -2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8143 4.2134 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1109 1.9606 1.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4715 1.8898 -0.3791 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7021 1.4029 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3035 0.5340 1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4086 -0.6124 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4293 -1.7416 2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7442 -2.8978 1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9971 -2.9014 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3930 -4.0731 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7401 -4.0743 2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4357 -4.0964 3.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9823 2.8068 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5756 2.7153 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7851 2.1204 3.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7191 2.3631 4.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2161 -1.4567 -3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5990 -1.2889 -3.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0163 -2.7164 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5374 -1.4549 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1320 -2.4026 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5104 -0.9916 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9507 0.3937 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2151 0.8945 2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0539 0.6167 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8696 -0.3341 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9002 -2.8983 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9373 -2.7775 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8782 -2.1384 -3.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5791 -1.9698 -3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4851 -2.0684 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9255 -2.3006 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5150 0.2030 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0677 1.5466 -2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1877 0.1290 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9112 0.6555 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3528 4.5814 -2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5214 3.1746 -3.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0743 4.8142 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2580 2.2835 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3326 0.8496 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8021 1.1239 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2262 0.1441 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0385 -1.7067 2.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5987 -4.7287 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0233 -3.3590 4.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5093 -3.9425 3.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2985 -5.0877 4.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1335 3.2691 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5987 3.5893 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5775 2.2107 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9222 3.3510 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2177 3.3628 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0023 2.0457 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2205 2.9740 4.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0262 1.4270 4.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5848 2.9265 3.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 16 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 27 30 1 0 + 26 31 1 0 + 22 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 1 0 + 37 40 1 0 + 40 41 1 0 + 32 42 1 0 + 32 43 1 0 + 7 44 1 0 + 44 45 1 0 + 11 2 1 0 + 10 5 2 0 + 31 8 1 0 + 18 13 2 0 + 38 20 2 0 + 35 21 2 0 + 29 24 1 0 + 1 46 1 0 + 1 47 1 0 + 1 48 1 0 + 3 49 1 0 + 3 50 1 0 + 4 51 1 0 + 4 52 1 0 + 6 53 1 0 + 9 54 1 0 + 11 55 1 0 + 12 56 1 0 + 12 57 1 0 + 14 58 1 0 + 15 59 1 0 + 17 60 1 0 + 18 61 1 0 + 22 62 1 0 + 23 63 1 0 + 23 64 1 0 + 25 65 1 0 + 28 66 1 0 + 29 67 1 0 + 30 68 1 0 + 33 69 1 0 + 33 70 1 0 + 34 71 1 0 + 34 72 1 0 + 36 73 1 0 + 39 74 1 0 + 41 75 1 0 + 41 76 1 0 + 41 77 1 0 + 42 78 1 0 + 42 79 1 0 + 42 80 1 0 + 43 81 1 0 + 43 82 1 0 + 43 83 1 0 + 45 84 1 0 + 45 85 1 0 + 45 86 1 0 +M CHG 1 32 1 +M END diff --git a/structures_3d/JFJZZMVDLULRGK-URLMMPGGSA-O.xyz b/structures_3d/JFJZZMVDLULRGK-URLMMPGGSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ee1924bbe60d4a67c06195e111d9496095c3f2e2 --- /dev/null +++ b/structures_3d/JFJZZMVDLULRGK-URLMMPGGSA-O.xyz @@ -0,0 +1,88 @@ +86 + +C 6.156349 -1.635127 -2.878390 +N 5.758226 -0.898383 -1.684945 +C 6.458528 -1.388322 -0.491508 +C 6.256148 -0.451451 0.707776 +C 4.863679 0.120061 0.819451 +C 4.495745 0.834761 1.974509 +C 3.240385 1.446522 2.075425 +C 2.359351 1.378738 0.985685 +C 2.736012 0.685988 -0.172832 +C 3.967807 0.017818 -0.255182 +C 4.288895 -0.853572 -1.473265 +C 3.600871 -2.257214 -1.358496 +C 2.084675 -2.226244 -1.356936 +C 1.361614 -2.136008 -2.551493 +C -0.033471 -2.034050 -2.525995 +C -0.725303 -1.999101 -1.310742 +C -0.003820 -2.096669 -0.118909 +C 1.385646 -2.233806 -0.143407 +O -2.095721 -1.823445 -1.421673 +C -2.860476 -1.749354 -0.279954 +C -3.599221 -0.576634 0.009389 +C -3.740062 0.596782 -0.983147 +C -2.587662 0.998364 -1.968227 +C -1.411876 1.825820 -1.506088 +C -0.672353 1.515711 -0.360047 +C 0.424048 2.305625 0.007800 +C 0.778599 3.425550 -0.745014 +C 0.075798 3.729293 -1.903270 +C -1.002498 2.925834 -2.286410 +O 1.814281 4.213409 -0.338061 +O 1.110889 1.960645 1.146822 +N -4.471499 1.889807 -0.379070 +C -5.702132 1.402910 0.395270 +C -5.303473 0.534031 1.575062 +C -4.408551 -0.612360 1.178757 +C -4.429344 -1.741577 2.030809 +C -3.744210 -2.897850 1.694050 +C -2.997112 -2.901436 0.519539 +O -2.393044 -4.073076 0.133959 +O -3.740083 -4.074344 2.392546 +C -4.435692 -4.096385 3.634559 +C -4.982339 2.806815 -1.491944 +C -3.575607 2.715306 0.546804 +O 2.785082 2.120407 3.180886 +C 3.719059 2.363108 4.224286 +H 7.216143 -1.456737 -3.092877 +H 5.598968 -1.288921 -3.755619 +H 6.016276 -2.716436 -2.778946 +H 7.537365 -1.454914 -0.682359 +H 6.131961 -2.402631 -0.231279 +H 6.510374 -0.991628 1.627468 +H 6.950658 0.393682 0.614442 +H 5.215137 0.894505 2.785369 +H 2.053916 0.616658 -1.015100 +H 3.869581 -0.334136 -2.346632 +H 3.900217 -2.898294 -2.196054 +H 3.937267 -2.777523 -0.452492 +H 1.878240 -2.138449 -3.508843 +H -0.579127 -1.969762 -3.463697 +H -0.485131 -2.068422 0.852455 +H 1.925538 -2.300628 0.800028 +H -4.515043 0.203022 -1.660882 +H -3.067678 1.546648 -2.790678 +H -2.187661 0.128953 -2.490504 +H -0.911238 0.655499 0.257675 +H 0.352783 4.581363 -2.517678 +H -1.521368 3.174629 -3.211313 +H 2.074306 4.814168 -1.054396 +H -6.257992 2.283461 0.738829 +H -6.332604 0.849596 -0.312275 +H -4.802136 1.123884 2.350925 +H -6.226240 0.144087 2.023402 +H -5.038521 -1.706700 2.930923 +H -2.598711 -4.728705 0.828984 +H -4.023282 -3.358962 4.331072 +H -5.509291 -3.942535 3.484968 +H -4.298475 -5.087713 4.076860 +H -4.133534 3.269140 -2.000121 +H -5.598670 3.589307 -1.037938 +H -5.577484 2.210683 -2.189389 +H -2.922237 3.350989 -0.051435 +H -4.217702 3.362840 1.152862 +H -3.002307 2.045658 1.190523 +H 3.220500 2.973965 4.983083 +H 4.026219 1.426970 4.701690 +H 4.584844 2.926488 3.860573 diff --git a/structures_3d/JFTZUZWJGUCSTE-UHFFFAOYSA-M.pdb b/structures_3d/JFTZUZWJGUCSTE-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a2e3350e3f764ed0af251092b06bd792a03935f3 --- /dev/null +++ b/structures_3d/JFTZUZWJGUCSTE-UHFFFAOYSA-M.pdb @@ -0,0 +1,13 @@ +HETATM 1 C1 UNL 1 -0.948 -0.058 0.014 1.00 0.00 C +HETATM 2 S1 UNL 1 0.824 -0.138 0.055 1.00 0.00 S +HETATM 3 O1 UNL 1 1.241 -0.240 1.439 1.00 0.00 O +HETATM 4 S2 UNL 1 1.525 1.687 -0.593 1.00 0.00 S +HETATM 5 O2 UNL 1 1.258 -1.094 -0.942 1.00 0.00 O1- +HETATM 6 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +HETATM 7 H1 UNL 1 -1.289 0.735 0.683 1.00 0.00 H +HETATM 8 H2 UNL 1 -1.276 0.128 -1.011 1.00 0.00 H +HETATM 9 H3 UNL 1 -1.336 -1.020 0.356 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 3 4 4 +CONECT 2 5 +END diff --git a/structures_3d/JFTZUZWJGUCSTE-UHFFFAOYSA-M.sdf b/structures_3d/JFTZUZWJGUCSTE-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..46dcb76fe3c120900c57e1321b961aff602f5ddc --- /dev/null +++ b/structures_3d/JFTZUZWJGUCSTE-UHFFFAOYSA-M.sdf @@ -0,0 +1,22 @@ + + RDKit 3D + + 9 7 0 0 0 0 0 0 0 0999 V2000 + -0.9477 -0.0576 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8238 -0.1377 0.0554 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2410 -0.2404 1.4391 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5254 1.6868 -0.5934 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2585 -1.0940 -0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 + -1.2888 0.7349 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2764 0.1279 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3358 -1.0198 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 +M CHG 2 5 -1 6 1 +M END diff --git a/structures_3d/JFTZUZWJGUCSTE-UHFFFAOYSA-M.xyz b/structures_3d/JFTZUZWJGUCSTE-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1c9ead089f4be3f0b75e430a2e0ae1da400d8d71 --- /dev/null +++ b/structures_3d/JFTZUZWJGUCSTE-UHFFFAOYSA-M.xyz @@ -0,0 +1,11 @@ +9 + +C -0.947674 -0.057602 0.013675 +S 0.823829 -0.137688 0.055410 +O 1.240968 -0.240433 1.439130 +S 1.525404 1.686818 -0.593373 +O 1.258485 -1.094039 -0.942440 +Na 0.000000 0.000000 0.000000 +H -1.288820 0.734871 0.682733 +H -1.276362 0.127869 -1.010823 +H -1.335830 -1.019798 0.355688 diff --git a/structures_3d/JFYBCAFLVNKHHG-UHFFFAOYSA-N.pdb b/structures_3d/JFYBCAFLVNKHHG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0fcf1f34bcc7e1683aef487dc81937d4ca578ce3 --- /dev/null +++ b/structures_3d/JFYBCAFLVNKHHG-UHFFFAOYSA-N.pdb @@ -0,0 +1,117 @@ +HETATM 1 C1 UNL 1 0.404 3.298 1.859 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.949 2.772 1.415 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.760 3.581 0.600 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.979 3.097 0.115 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.409 1.801 0.409 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.621 0.975 1.219 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.407 1.482 1.722 1.00 0.00 C +HETATM 8 O1 UNL 1 -0.654 0.609 2.470 1.00 0.00 O +HETATM 9 C8 UNL 1 -3.057 -0.455 1.484 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.743 -1.472 0.395 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.772 -2.323 -0.041 1.00 0.00 C +HETATM 12 C11 UNL 1 -3.516 -3.303 -1.004 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.234 -3.479 -1.535 1.00 0.00 C +HETATM 14 C13 UNL 1 -1.175 -2.666 -1.104 1.00 0.00 C +HETATM 15 C14 UNL 1 -1.460 -1.659 -0.162 1.00 0.00 C +HETATM 16 O2 UNL 1 -0.431 -0.838 0.186 1.00 0.00 O +HETATM 17 C15 UNL 1 0.198 -2.875 -1.732 1.00 0.00 C +HETATM 18 C16 UNL 1 1.409 -2.679 -0.833 1.00 0.00 C +HETATM 19 C17 UNL 1 2.135 -1.469 -0.829 1.00 0.00 C +HETATM 20 C18 UNL 1 3.219 -1.238 0.031 1.00 0.00 C +HETATM 21 C19 UNL 1 3.610 -2.286 0.878 1.00 0.00 C +HETATM 22 C20 UNL 1 2.901 -3.494 0.885 1.00 0.00 C +HETATM 23 C21 UNL 1 1.801 -3.695 0.047 1.00 0.00 C +HETATM 24 S1 UNL 1 3.417 -4.767 2.006 1.00 0.00 S +HETATM 25 O3 UNL 1 2.647 -5.963 1.742 1.00 0.00 O +HETATM 26 O4 UNL 1 3.498 -4.175 3.324 1.00 0.00 O +HETATM 27 O5 UNL 1 4.917 -5.118 1.525 1.00 0.00 O +HETATM 28 C22 UNL 1 4.002 0.062 0.056 1.00 0.00 C +HETATM 29 C23 UNL 1 3.214 1.364 0.042 1.00 0.00 C +HETATM 30 C24 UNL 1 2.246 1.727 1.000 1.00 0.00 C +HETATM 31 C25 UNL 1 1.521 2.933 0.898 1.00 0.00 C +HETATM 32 C26 UNL 1 1.808 3.809 -0.162 1.00 0.00 C +HETATM 33 C27 UNL 1 2.785 3.474 -1.098 1.00 0.00 C +HETATM 34 C28 UNL 1 3.479 2.268 -1.007 1.00 0.00 C +HETATM 35 S2 UNL 1 3.148 4.616 -2.402 1.00 0.00 S +HETATM 36 O6 UNL 1 4.369 4.200 -3.057 1.00 0.00 O +HETATM 37 O7 UNL 1 1.923 4.867 -3.130 1.00 0.00 O +HETATM 38 O8 UNL 1 3.544 5.974 -1.622 1.00 0.00 O +HETATM 39 O9 UNL 1 1.959 0.923 2.074 1.00 0.00 O +HETATM 40 O10 UNL 1 1.713 -0.449 -1.635 1.00 0.00 O +HETATM 41 S3 UNL 1 -4.824 -4.350 -1.586 1.00 0.00 S +HETATM 42 O11 UNL 1 -4.416 -5.721 -1.376 1.00 0.00 O +HETATM 43 O12 UNL 1 -6.083 -3.837 -1.092 1.00 0.00 O +HETATM 44 O13 UNL 1 -4.859 -4.078 -3.177 1.00 0.00 O +HETATM 45 S4 UNL 1 -4.010 4.120 -0.901 1.00 0.00 S +HETATM 46 O14 UNL 1 -3.474 5.465 -0.895 1.00 0.00 O +HETATM 47 O15 UNL 1 -4.275 3.404 -2.129 1.00 0.00 O +HETATM 48 O16 UNL 1 -5.394 4.215 -0.076 1.00 0.00 O +HETATM 49 H1 UNL 1 0.355 4.391 1.954 1.00 0.00 H +HETATM 50 H2 UNL 1 0.636 2.963 2.877 1.00 0.00 H +HETATM 51 H3 UNL 1 -1.434 4.585 0.334 1.00 0.00 H +HETATM 52 H4 UNL 1 -4.347 1.436 -0.004 1.00 0.00 H +HETATM 53 H5 UNL 1 0.260 0.958 2.560 1.00 0.00 H +HETATM 54 H6 UNL 1 -4.140 -0.431 1.667 1.00 0.00 H +HETATM 55 H7 UNL 1 -2.630 -0.824 2.425 1.00 0.00 H +HETATM 56 H8 UNL 1 -4.775 -2.217 0.368 1.00 0.00 H +HETATM 57 H9 UNL 1 -2.062 -4.254 -2.281 1.00 0.00 H +HETATM 58 H10 UNL 1 -0.535 -0.606 1.132 1.00 0.00 H +HETATM 59 H11 UNL 1 0.261 -3.901 -2.124 1.00 0.00 H +HETATM 60 H12 UNL 1 0.267 -2.231 -2.618 1.00 0.00 H +HETATM 61 H13 UNL 1 4.464 -2.167 1.543 1.00 0.00 H +HETATM 62 H14 UNL 1 1.247 -4.632 0.078 1.00 0.00 H +HETATM 63 H15 UNL 1 4.939 -6.077 1.315 1.00 0.00 H +HETATM 64 H16 UNL 1 4.645 0.094 0.945 1.00 0.00 H +HETATM 65 H17 UNL 1 4.690 0.028 -0.799 1.00 0.00 H +HETATM 66 H18 UNL 1 1.266 4.748 -0.265 1.00 0.00 H +HETATM 67 H19 UNL 1 4.218 2.016 -1.765 1.00 0.00 H +HETATM 68 H20 UNL 1 4.416 6.264 -1.968 1.00 0.00 H +HETATM 69 H21 UNL 1 2.543 0.143 2.048 1.00 0.00 H +HETATM 70 H22 UNL 1 0.772 -0.310 -1.383 1.00 0.00 H +HETATM 71 H23 UNL 1 -5.767 -3.787 -3.408 1.00 0.00 H +HETATM 72 H24 UNL 1 -5.651 5.161 -0.042 1.00 0.00 H +CONECT 1 2 31 49 50 +CONECT 2 3 7 7 +CONECT 3 4 4 51 +CONECT 4 5 45 +CONECT 5 6 6 52 +CONECT 6 7 9 +CONECT 7 8 +CONECT 8 53 +CONECT 9 10 54 55 +CONECT 10 11 11 15 +CONECT 11 12 56 +CONECT 12 13 13 41 +CONECT 13 14 57 +CONECT 14 15 15 17 +CONECT 15 16 +CONECT 16 58 +CONECT 17 18 59 60 +CONECT 18 19 23 23 +CONECT 19 20 20 40 +CONECT 20 21 28 +CONECT 21 22 22 61 +CONECT 22 23 24 +CONECT 23 62 +CONECT 24 25 25 26 26 +CONECT 24 27 +CONECT 27 63 +CONECT 28 29 64 65 +CONECT 29 30 30 34 +CONECT 30 31 39 +CONECT 31 32 32 +CONECT 32 33 66 +CONECT 33 34 34 35 +CONECT 34 67 +CONECT 35 36 36 37 37 +CONECT 35 38 +CONECT 38 68 +CONECT 39 69 +CONECT 40 70 +CONECT 41 42 42 43 43 +CONECT 41 44 +CONECT 44 71 +CONECT 45 46 46 47 47 +CONECT 45 48 +CONECT 48 72 +END diff --git a/structures_3d/JFYBCAFLVNKHHG-UHFFFAOYSA-N.sdf b/structures_3d/JFYBCAFLVNKHHG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c7fdd06074b970b62523e2f35895d620560ed8f0 --- /dev/null +++ b/structures_3d/JFYBCAFLVNKHHG-UHFFFAOYSA-N.sdf @@ -0,0 +1,153 @@ + + RDKit 3D + + 72 76 0 0 0 0 0 0 0 0999 V2000 + 0.4038 3.2977 1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9486 2.7725 1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7597 3.5813 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9794 3.0969 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4094 1.8014 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6212 0.9746 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4068 1.4818 1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6541 0.6090 2.4699 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0570 -0.4545 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7430 -1.4717 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7718 -2.3226 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5160 -3.3031 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2336 -3.4789 -1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1748 -2.6659 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4605 -1.6590 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4308 -0.8383 0.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1976 -2.8755 -1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4092 -2.6788 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1354 -1.4690 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2190 -1.2384 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6099 -2.2859 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9008 -3.4942 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8010 -3.6951 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4170 -4.7668 2.0063 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6472 -5.9629 1.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4977 -4.1752 3.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9168 -5.1183 1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0017 0.0621 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2141 1.3642 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2463 1.7266 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5210 2.9331 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8075 3.8088 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7855 3.4743 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4790 2.2675 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1477 4.6158 -2.4024 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3691 4.2003 -3.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9227 4.8667 -3.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5436 5.9741 -1.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9588 0.9233 2.0742 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7126 -0.4487 -1.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8236 -4.3500 -1.5861 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4160 -5.7208 -1.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0830 -3.8366 -1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8589 -4.0779 -3.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0096 4.1195 -0.9013 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4741 5.4651 -0.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2750 3.4037 -2.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3944 4.2153 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3546 4.3913 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6357 2.9629 2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4341 4.5849 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3475 1.4364 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2602 0.9583 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1401 -0.4310 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6298 -0.8236 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7752 -2.2166 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0624 -4.2542 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5351 -0.6056 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2608 -3.9006 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2668 -2.2314 -2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4637 -2.1672 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2466 -4.6315 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9388 -6.0770 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6451 0.0938 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6900 0.0281 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2661 4.7484 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2182 2.0156 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4161 6.2642 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5434 0.1433 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7716 -0.3097 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7668 -3.7875 -3.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6509 5.1609 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 24 26 2 0 + 24 27 1 0 + 20 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 33 35 1 0 + 35 36 2 0 + 35 37 2 0 + 35 38 1 0 + 30 39 1 0 + 19 40 1 0 + 12 41 1 0 + 41 42 2 0 + 41 43 2 0 + 41 44 1 0 + 4 45 1 0 + 45 46 2 0 + 45 47 2 0 + 45 48 1 0 + 31 1 1 0 + 7 2 2 0 + 15 10 1 0 + 23 18 2 0 + 34 29 1 0 + 1 49 1 0 + 1 50 1 0 + 3 51 1 0 + 5 52 1 0 + 8 53 1 0 + 9 54 1 0 + 9 55 1 0 + 11 56 1 0 + 13 57 1 0 + 16 58 1 0 + 17 59 1 0 + 17 60 1 0 + 21 61 1 0 + 23 62 1 0 + 27 63 1 0 + 28 64 1 0 + 28 65 1 0 + 32 66 1 0 + 34 67 1 0 + 38 68 1 0 + 39 69 1 0 + 40 70 1 0 + 44 71 1 0 + 48 72 1 0 +M END diff --git a/structures_3d/JFYBCAFLVNKHHG-UHFFFAOYSA-N.xyz b/structures_3d/JFYBCAFLVNKHHG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..09820d8e83f0017b3b0e8b7941019a7c6e13194b --- /dev/null +++ b/structures_3d/JFYBCAFLVNKHHG-UHFFFAOYSA-N.xyz @@ -0,0 +1,74 @@ +72 + +C 0.403788 3.297729 1.859042 +C -0.948633 2.772471 1.415364 +C -1.759663 3.581319 0.600085 +C -2.979417 3.096912 0.115060 +C -3.409366 1.801387 0.408973 +C -2.621245 0.974602 1.218531 +C -1.406815 1.481789 1.721779 +O -0.654106 0.609025 2.469912 +C -3.056989 -0.454541 1.483859 +C -2.742960 -1.471735 0.394815 +C -3.771821 -2.322571 -0.041025 +C -3.515955 -3.303145 -1.004125 +C -2.233629 -3.478864 -1.534604 +C -1.174815 -2.665886 -1.104395 +C -1.460479 -1.658989 -0.162270 +O -0.430769 -0.838261 0.185658 +C 0.197575 -2.875464 -1.731759 +C 1.409187 -2.678834 -0.833284 +C 2.135443 -1.468963 -0.828512 +C 3.219040 -1.238362 0.030908 +C 3.609903 -2.285901 0.877774 +C 2.900849 -3.494242 0.884705 +C 1.801021 -3.695133 0.047235 +S 3.417024 -4.766751 2.006304 +O 2.647241 -5.962854 1.741831 +O 3.497662 -4.175179 3.324221 +O 4.916817 -5.118314 1.525258 +C 4.001656 0.062146 0.055780 +C 3.214134 1.364206 0.041712 +C 2.246283 1.726587 0.999572 +C 1.521018 2.933093 0.897916 +C 1.807536 3.808844 -0.162420 +C 2.785473 3.474276 -1.097514 +C 3.478958 2.267519 -1.006634 +S 3.147656 4.615837 -2.402366 +O 4.369117 4.200277 -3.057202 +O 1.922700 4.866666 -3.129615 +O 3.543649 5.974106 -1.622074 +O 1.958827 0.923326 2.074214 +O 1.712573 -0.448732 -1.634880 +S -4.823562 -4.350045 -1.586146 +O -4.416015 -5.720759 -1.375984 +O -6.082972 -3.836627 -1.091510 +O -4.858876 -4.077904 -3.176702 +S -4.009626 4.119533 -0.901265 +O -3.474057 5.465145 -0.894949 +O -4.274951 3.403665 -2.129292 +O -5.394420 4.215260 -0.076231 +H 0.354623 4.391327 1.953781 +H 0.635711 2.962933 2.877390 +H -1.434058 4.584909 0.333730 +H -4.347470 1.436421 -0.003923 +H 0.260233 0.958286 2.559884 +H -4.140099 -0.430968 1.667425 +H -2.629763 -0.823624 2.425017 +H -4.775199 -2.216620 0.367994 +H -2.062394 -4.254171 -2.280868 +H -0.535087 -0.605647 1.131682 +H 0.260790 -3.900610 -2.123876 +H 0.266786 -2.231358 -2.618054 +H 4.463737 -2.167229 1.542942 +H 1.246598 -4.631503 0.078192 +H 4.938775 -6.076991 1.315004 +H 4.645134 0.093797 0.945062 +H 4.690049 0.028149 -0.798947 +H 1.266120 4.748407 -0.265000 +H 4.218205 2.015571 -1.765244 +H 4.416055 6.264205 -1.968470 +H 2.543399 0.143336 2.048063 +H 0.771568 -0.309702 -1.382745 +H -5.766796 -3.787496 -3.407761 +H -5.650907 5.160911 -0.042375 diff --git a/structures_3d/JGSARLDLIJGVTE-MBNYWOFBSA-N.pdb b/structures_3d/JGSARLDLIJGVTE-MBNYWOFBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6b1492f39ebfa960af6871d3a3ca5baca7e875b2 --- /dev/null +++ b/structures_3d/JGSARLDLIJGVTE-MBNYWOFBSA-N.pdb @@ -0,0 +1,61 @@ +HETATM 1 C1 UNL 1 -5.111 -1.350 -0.304 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.718 -0.759 -0.563 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.339 0.284 0.505 1.00 0.00 C +HETATM 4 N1 UNL 1 -1.891 0.247 0.697 1.00 0.00 N +HETATM 5 C4 UNL 1 -1.294 -1.104 0.651 1.00 0.00 C +HETATM 6 S1 UNL 1 -2.475 -2.132 -0.331 1.00 0.00 S +HETATM 7 C5 UNL 1 -0.123 -0.509 -0.174 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.034 0.741 -0.253 1.00 0.00 C +HETATM 9 O1 UNL 1 -1.074 1.748 -0.921 1.00 0.00 O +HETATM 10 N2 UNL 1 1.168 -0.287 0.538 1.00 0.00 N +HETATM 11 C7 UNL 1 1.863 -1.333 1.106 1.00 0.00 C +HETATM 12 O2 UNL 1 1.399 -2.469 1.168 1.00 0.00 O +HETATM 13 C8 UNL 1 3.204 -0.969 1.721 1.00 0.00 C +HETATM 14 C9 UNL 1 4.099 -0.165 0.806 1.00 0.00 C +HETATM 15 C10 UNL 1 4.585 -0.734 -0.381 1.00 0.00 C +HETATM 16 C11 UNL 1 5.403 0.005 -1.236 1.00 0.00 C +HETATM 17 C12 UNL 1 5.743 1.318 -0.914 1.00 0.00 C +HETATM 18 C13 UNL 1 5.269 1.890 0.266 1.00 0.00 C +HETATM 19 C14 UNL 1 4.450 1.153 1.123 1.00 0.00 C +HETATM 20 C15 UNL 1 -3.961 1.672 0.346 1.00 0.00 C +HETATM 21 O3 UNL 1 -5.060 1.917 -0.129 1.00 0.00 O +HETATM 22 O4 UNL 1 -3.249 2.662 0.925 1.00 0.00 O +HETATM 23 C16 UNL 1 -3.625 -0.282 -2.018 1.00 0.00 C +HETATM 24 H1 UNL 1 -5.344 -2.160 -1.005 1.00 0.00 H +HETATM 25 H2 UNL 1 -5.204 -1.750 0.712 1.00 0.00 H +HETATM 26 H3 UNL 1 -5.889 -0.588 -0.425 1.00 0.00 H +HETATM 27 H4 UNL 1 -3.730 -0.056 1.477 1.00 0.00 H +HETATM 28 H5 UNL 1 -1.063 -1.492 1.647 1.00 0.00 H +HETATM 29 H6 UNL 1 0.053 -0.971 -1.152 1.00 0.00 H +HETATM 30 H7 UNL 1 1.676 0.577 0.364 1.00 0.00 H +HETATM 31 H8 UNL 1 3.006 -0.428 2.656 1.00 0.00 H +HETATM 32 H9 UNL 1 3.726 -1.894 1.992 1.00 0.00 H +HETATM 33 H10 UNL 1 4.331 -1.763 -0.642 1.00 0.00 H +HETATM 34 H11 UNL 1 5.776 -0.442 -2.154 1.00 0.00 H +HETATM 35 H12 UNL 1 6.384 1.894 -1.581 1.00 0.00 H +HETATM 36 H13 UNL 1 5.542 2.912 0.519 1.00 0.00 H +HETATM 37 H14 UNL 1 4.096 1.617 2.041 1.00 0.00 H +HETATM 38 H15 UNL 1 -3.753 3.480 0.738 1.00 0.00 H +HETATM 39 H16 UNL 1 -2.636 0.104 -2.281 1.00 0.00 H +HETATM 40 H17 UNL 1 -3.848 -1.098 -2.716 1.00 0.00 H +HETATM 41 H18 UNL 1 -4.351 0.513 -2.223 1.00 0.00 H +CONECT 1 2 24 25 26 +CONECT 2 3 6 23 +CONECT 3 4 20 27 +CONECT 4 5 8 +CONECT 5 6 7 28 +CONECT 7 8 10 29 +CONECT 8 9 9 +CONECT 10 11 30 +CONECT 11 12 12 13 +CONECT 13 14 31 32 +CONECT 14 15 15 19 +CONECT 15 16 33 +CONECT 16 17 17 34 +CONECT 17 18 35 +CONECT 18 19 19 36 +CONECT 19 37 +CONECT 20 21 21 22 +CONECT 22 38 +CONECT 23 39 40 41 +END diff --git a/structures_3d/JGSARLDLIJGVTE-MBNYWOFBSA-N.sdf b/structures_3d/JGSARLDLIJGVTE-MBNYWOFBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5fd9492502879f5838d4857a7bba8967f535800f --- /dev/null +++ b/structures_3d/JGSARLDLIJGVTE-MBNYWOFBSA-N.sdf @@ -0,0 +1,89 @@ + + RDKit 3D + + 41 43 0 0 0 0 0 0 0 0999 V2000 + -5.1110 -1.3496 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7182 -0.7589 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3390 0.2841 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8911 0.2472 0.6972 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2937 -1.1038 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4746 -2.1315 -0.3314 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1231 -0.5092 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0338 0.7408 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0744 1.7475 -0.9211 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1683 -0.2870 0.5379 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8631 -1.3327 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3986 -2.4690 1.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2037 -0.9687 1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0987 -0.1655 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5851 -0.7342 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4026 0.0054 -1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7427 1.3185 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2692 1.8904 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4498 1.1534 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9611 1.6724 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0600 1.9165 -0.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2488 2.6621 0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6250 -0.2821 -2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3440 -2.1598 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2036 -1.7501 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8889 -0.5885 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7300 -0.0561 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0633 -1.4921 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0530 -0.9709 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6756 0.5766 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0062 -0.4284 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7256 -1.8941 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3311 -1.7626 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7756 -0.4422 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3844 1.8936 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5423 2.9120 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0956 1.6173 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7529 3.4800 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6363 0.1040 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8477 -1.0980 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3506 0.5130 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 7 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 3 20 1 0 + 20 21 2 0 + 20 22 1 0 + 2 23 1 0 + 6 2 1 0 + 8 4 1 0 + 19 14 1 0 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 3 27 1 0 + 5 28 1 0 + 7 29 1 0 + 10 30 1 0 + 13 31 1 0 + 13 32 1 0 + 15 33 1 0 + 16 34 1 0 + 17 35 1 0 + 18 36 1 0 + 19 37 1 0 + 22 38 1 0 + 23 39 1 0 + 23 40 1 0 + 23 41 1 0 +M END diff --git a/structures_3d/JGSARLDLIJGVTE-MBNYWOFBSA-N.xyz b/structures_3d/JGSARLDLIJGVTE-MBNYWOFBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..43dcb0ed71a7ba79dcabeb2fbbb59e22a39d061d --- /dev/null +++ b/structures_3d/JGSARLDLIJGVTE-MBNYWOFBSA-N.xyz @@ -0,0 +1,43 @@ +41 + +C -5.111019 -1.349618 -0.304140 +C -3.718248 -0.758906 -0.563266 +C -3.339007 0.284064 0.505408 +N -1.891075 0.247175 0.697158 +C -1.293736 -1.103825 0.650515 +S -2.474590 -2.131503 -0.331372 +C -0.123077 -0.509158 -0.174417 +C -1.033761 0.740809 -0.252528 +O -1.074358 1.747532 -0.921097 +N 1.168258 -0.287010 0.537874 +C 1.863092 -1.332694 1.105606 +O 1.398558 -2.468953 1.168329 +C 3.203708 -0.968684 1.720927 +C 4.098738 -0.165462 0.805753 +C 4.585077 -0.734243 -0.380688 +C 5.402586 0.005435 -1.236252 +C 5.742684 1.318472 -0.914335 +C 5.269226 1.890382 0.265555 +C 4.449757 1.153446 1.123022 +C -3.961060 1.672435 0.346213 +O -5.060020 1.916502 -0.129273 +O -3.248820 2.662092 0.925351 +C -3.625002 -0.282096 -2.017942 +H -5.343973 -2.159772 -1.004853 +H -5.203600 -1.750060 0.711509 +H -5.888897 -0.588478 -0.424849 +H -3.730028 -0.056134 1.476820 +H -1.063255 -1.492111 1.646698 +H 0.052951 -0.970856 -1.152156 +H 1.675588 0.576611 0.363946 +H 3.006236 -0.428416 2.655950 +H 3.725570 -1.894110 1.992261 +H 4.331109 -1.762572 -0.642468 +H 5.775552 -0.442203 -2.154375 +H 6.384374 1.893581 -1.580658 +H 5.542298 2.911974 0.518956 +H 4.095581 1.617281 2.041368 +H -3.752859 3.480032 0.738353 +H -2.636255 0.104035 -2.281326 +H -3.847686 -1.097952 -2.715980 +H -4.350618 0.512959 -2.222728 diff --git a/structures_3d/JGWLQJYSDUSUAG-UHFFFAOYSA-P.pdb b/structures_3d/JGWLQJYSDUSUAG-UHFFFAOYSA-P.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c3e161582d92096b05513bb445803677157d8437 --- /dev/null +++ b/structures_3d/JGWLQJYSDUSUAG-UHFFFAOYSA-P.pdb @@ -0,0 +1,57 @@ +HETATM 1 C1 UNL 1 -5.050 -1.768 -0.621 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.206 -0.652 -1.218 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.724 0.370 -0.186 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.746 -0.223 0.823 1.00 0.00 C +HETATM 5 N1 UNL 1 -2.309 0.812 1.813 1.00 0.00 N1+ +HETATM 6 C5 UNL 1 -1.404 1.902 1.330 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.064 1.398 0.880 1.00 0.00 C +HETATM 8 C7 UNL 1 0.915 1.032 1.813 1.00 0.00 C +HETATM 9 C8 UNL 1 2.143 0.508 1.388 1.00 0.00 C +HETATM 10 C9 UNL 1 2.431 0.332 0.025 1.00 0.00 C +HETATM 11 C10 UNL 1 1.438 0.709 -0.897 1.00 0.00 C +HETATM 12 C11 UNL 1 0.213 1.238 -0.482 1.00 0.00 C +HETATM 13 C12 UNL 1 3.708 -0.242 -0.445 1.00 0.00 C +HETATM 14 C13 UNL 1 4.928 -0.004 0.187 1.00 0.00 C +HETATM 15 C14 UNL 1 6.085 -0.590 -0.324 1.00 0.00 C +HETATM 16 C15 UNL 1 6.000 -1.396 -1.451 1.00 0.00 C +HETATM 17 C16 UNL 1 4.756 -1.581 -2.025 1.00 0.00 C +HETATM 18 N2 UNL 1 3.618 -1.025 -1.551 1.00 0.00 N +HETATM 19 H1 UNL 1 -5.444 -2.407 -1.417 1.00 0.00 H +HETATM 20 H2 UNL 1 -5.898 -1.363 -0.060 1.00 0.00 H +HETATM 21 H3 UNL 1 -4.462 -2.401 0.050 1.00 0.00 H +HETATM 22 H4 UNL 1 -3.347 -1.085 -1.744 1.00 0.00 H +HETATM 23 H5 UNL 1 -4.807 -0.128 -1.971 1.00 0.00 H +HETATM 24 H6 UNL 1 -3.246 1.190 -0.733 1.00 0.00 H +HETATM 25 H7 UNL 1 -4.587 0.800 0.337 1.00 0.00 H +HETATM 26 H8 UNL 1 -1.857 -0.648 0.349 1.00 0.00 H +HETATM 27 H9 UNL 1 -3.225 -1.006 1.418 1.00 0.00 H +HETATM 28 H10 UNL 1 -3.137 1.236 2.249 1.00 0.00 H +HETATM 29 H11 UNL 1 -1.814 0.323 2.570 1.00 0.00 H +HETATM 30 H12 UNL 1 -1.279 2.590 2.174 1.00 0.00 H +HETATM 31 H13 UNL 1 -1.927 2.454 0.543 1.00 0.00 H +HETATM 32 H14 UNL 1 0.748 1.147 2.883 1.00 0.00 H +HETATM 33 H15 UNL 1 2.873 0.216 2.142 1.00 0.00 H +HETATM 34 H16 UNL 1 1.628 0.587 -1.965 1.00 0.00 H +HETATM 35 H17 UNL 1 -0.513 1.514 -1.246 1.00 0.00 H +HETATM 36 H18 UNL 1 4.998 0.641 1.056 1.00 0.00 H +HETATM 37 H19 UNL 1 7.047 -0.413 0.151 1.00 0.00 H +HETATM 38 H20 UNL 1 6.882 -1.865 -1.874 1.00 0.00 H +HETATM 39 H21 UNL 1 4.636 -2.200 -2.910 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 22 23 +CONECT 3 4 24 25 +CONECT 4 5 26 27 +CONECT 5 6 28 29 +CONECT 6 7 30 31 +CONECT 7 8 12 12 +CONECT 8 9 9 32 +CONECT 9 10 33 +CONECT 10 11 11 13 +CONECT 11 12 34 +CONECT 12 35 +CONECT 13 14 14 18 +CONECT 14 15 36 +CONECT 15 16 16 37 +CONECT 16 17 38 +CONECT 17 18 18 39 +END diff --git a/structures_3d/JGWLQJYSDUSUAG-UHFFFAOYSA-P.sdf b/structures_3d/JGWLQJYSDUSUAG-UHFFFAOYSA-P.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f3ed218d2f6cceeb64f929e6d9b577846f5ae936 --- /dev/null +++ b/structures_3d/JGWLQJYSDUSUAG-UHFFFAOYSA-P.sdf @@ -0,0 +1,85 @@ + + RDKit 3D + + 39 40 0 0 0 0 0 0 0 0999 V2000 + -5.0497 -1.7682 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2064 -0.6523 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7236 0.3700 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7457 -0.2231 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3087 0.8117 1.8135 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4043 1.9018 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0643 1.3977 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9150 1.0317 1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1427 0.5082 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4305 0.3323 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4383 0.7095 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2125 1.2381 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7076 -0.2419 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9284 -0.0041 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0853 -0.5899 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0000 -1.3961 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7558 -1.5811 -2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6177 -1.0249 -1.5512 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4445 -2.4073 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8980 -1.3629 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4616 -2.4014 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3473 -1.0852 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8071 -0.1279 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2458 1.1902 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5870 0.7996 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8566 -0.6479 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2248 -1.0058 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1367 1.2358 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8137 0.3232 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2792 2.5898 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9271 2.4537 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7478 1.1471 2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8727 0.2163 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6284 0.5870 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5132 1.5135 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9984 0.6413 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0465 -0.4131 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8817 -1.8650 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6358 -2.2003 -2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 12 7 2 0 + 18 13 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 2 23 1 0 + 3 24 1 0 + 3 25 1 0 + 4 26 1 0 + 4 27 1 0 + 5 28 1 0 + 5 29 1 0 + 6 30 1 0 + 6 31 1 0 + 8 32 1 0 + 9 33 1 0 + 11 34 1 0 + 12 35 1 0 + 14 36 1 0 + 15 37 1 0 + 16 38 1 0 + 17 39 1 0 +M CHG 1 5 1 +M END diff --git a/structures_3d/JGWLQJYSDUSUAG-UHFFFAOYSA-P.xyz b/structures_3d/JGWLQJYSDUSUAG-UHFFFAOYSA-P.xyz new file mode 100644 index 0000000000000000000000000000000000000000..332975c5ee15f25398e78ca45e53ff2ab19a7550 --- /dev/null +++ b/structures_3d/JGWLQJYSDUSUAG-UHFFFAOYSA-P.xyz @@ -0,0 +1,41 @@ +39 + +C -5.049744 -1.768186 -0.620589 +C -4.206365 -0.652342 -1.217824 +C -3.723623 0.369966 -0.185587 +C -2.745739 -0.223088 0.822581 +N -2.308701 0.811690 1.813461 +C -1.404290 1.901821 1.330173 +C -0.064266 1.397737 0.880097 +C 0.914986 1.031716 1.813227 +C 2.142720 0.508220 1.388250 +C 2.430514 0.332289 0.024539 +C 1.438334 0.709458 -0.897294 +C 0.212518 1.238105 -0.482336 +C 3.707642 -0.241939 -0.445145 +C 4.928385 -0.004127 0.186715 +C 6.085278 -0.589944 -0.324415 +C 6.000033 -1.396147 -1.450979 +C 4.755769 -1.581126 -2.024995 +N 3.617739 -1.024925 -1.551166 +H -5.444492 -2.407329 -1.416986 +H -5.898014 -1.362934 -0.060034 +H -4.461629 -2.401433 0.049903 +H -3.347286 -1.085209 -1.743602 +H -4.807125 -0.127877 -1.970549 +H -3.245759 1.190167 -0.732620 +H -4.586996 0.799613 0.337097 +H -1.856620 -0.647902 0.348571 +H -3.224806 -1.005754 1.418481 +H -3.136693 1.235846 2.248865 +H -1.813656 0.323227 2.569943 +H -1.279200 2.589847 2.174317 +H -1.927124 2.453722 0.542916 +H 0.747767 1.147121 2.882705 +H 2.872743 0.216346 2.142266 +H 1.628380 0.586966 -1.964833 +H -0.513170 1.513508 -1.245784 +H 4.998428 0.641270 1.055643 +H 7.046521 -0.413067 0.150761 +H 6.881714 -1.865016 -1.874151 +H 4.635827 -2.200288 -2.909804 diff --git a/structures_3d/JHIVVAPYMSGYDF-UHFFFAOYSA-N.pdb b/structures_3d/JHIVVAPYMSGYDF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..27af143ac69a84a3b39a5f292f3a7bbca148416b --- /dev/null +++ b/structures_3d/JHIVVAPYMSGYDF-UHFFFAOYSA-N.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 -0.547 -1.307 -0.036 1.00 0.00 C +HETATM 2 C2 UNL 1 0.939 -1.012 -0.256 1.00 0.00 C +HETATM 3 C3 UNL 1 1.401 0.231 0.492 1.00 0.00 C +HETATM 4 C4 UNL 1 0.600 1.434 0.040 1.00 0.00 C +HETATM 5 O1 UNL 1 1.075 2.569 0.071 1.00 0.00 O +HETATM 6 C5 UNL 1 -0.810 1.182 -0.453 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.385 -0.053 0.226 1.00 0.00 C +HETATM 8 H1 UNL 1 -0.668 -1.994 0.810 1.00 0.00 H +HETATM 9 H2 UNL 1 -0.934 -1.835 -0.916 1.00 0.00 H +HETATM 10 H3 UNL 1 1.114 -0.868 -1.330 1.00 0.00 H +HETATM 11 H4 UNL 1 1.536 -1.881 0.044 1.00 0.00 H +HETATM 12 H5 UNL 1 1.270 0.111 1.572 1.00 0.00 H +HETATM 13 H6 UNL 1 2.460 0.416 0.284 1.00 0.00 H +HETATM 14 H7 UNL 1 -1.426 2.055 -0.215 1.00 0.00 H +HETATM 15 H8 UNL 1 -0.782 1.056 -1.540 1.00 0.00 H +HETATM 16 H9 UNL 1 -1.427 0.121 1.309 1.00 0.00 H +HETATM 17 H10 UNL 1 -2.417 -0.223 -0.103 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 10 11 +CONECT 3 4 12 13 +CONECT 4 5 5 6 +CONECT 6 7 14 15 +CONECT 7 16 17 +END diff --git a/structures_3d/JHIVVAPYMSGYDF-UHFFFAOYSA-N.sdf b/structures_3d/JHIVVAPYMSGYDF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6cc0b08a98c83fd0c6afc5037694e5597a14e434 --- /dev/null +++ b/structures_3d/JHIVVAPYMSGYDF-UHFFFAOYSA-N.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.5466 -1.3065 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9392 -1.0124 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4008 0.2307 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5998 1.4338 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0745 2.5687 0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8100 1.1818 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3851 -0.0535 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6679 -1.9938 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9337 -1.8347 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1140 -0.8685 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5362 -1.8810 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2700 0.1108 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4596 0.4160 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4258 2.0552 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7821 1.0557 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4267 0.1210 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4165 -0.2234 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 1 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 3 13 1 0 + 6 14 1 0 + 6 15 1 0 + 7 16 1 0 + 7 17 1 0 +M END diff --git a/structures_3d/JHIVVAPYMSGYDF-UHFFFAOYSA-N.xyz b/structures_3d/JHIVVAPYMSGYDF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..04e59ef5a88c8332953873bbb1aa0db75d84bbde --- /dev/null +++ b/structures_3d/JHIVVAPYMSGYDF-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C -0.546550 -1.306537 -0.036310 +C 0.939196 -1.012386 -0.255594 +C 1.400834 0.230704 0.491807 +C 0.599800 1.433833 0.039849 +O 1.074535 2.568696 0.071388 +C -0.809967 1.181770 -0.452554 +C -1.385070 -0.053483 0.225972 +H -0.667907 -1.993849 0.809769 +H -0.933658 -1.834718 -0.916166 +H 1.114044 -0.868475 -1.329927 +H 1.536230 -1.880954 0.044127 +H 1.270043 0.110779 1.572210 +H 2.459611 0.416021 0.283512 +H -1.425838 2.055230 -0.214835 +H -0.782077 1.055706 -1.539792 +H -1.426716 0.121031 1.309154 +H -2.416509 -0.223369 -0.102611 diff --git a/structures_3d/JHJKKUSOQRGUOG-UHFFFAOYSA-N.pdb b/structures_3d/JHJKKUSOQRGUOG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..75a58dc1a07ada1637933ce6543f1dbf5e2a46f5 --- /dev/null +++ b/structures_3d/JHJKKUSOQRGUOG-UHFFFAOYSA-N.pdb @@ -0,0 +1,83 @@ +HETATM 1 C1 UNL 1 10.421 0.321 0.315 1.00 0.00 C +HETATM 2 N1 UNL 1 8.944 0.231 0.329 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 8.349 -0.952 0.589 1.00 0.00 C +HETATM 4 C3 UNL 1 6.954 -1.058 0.598 1.00 0.00 C +HETATM 5 C4 UNL 1 6.145 0.057 0.337 1.00 0.00 C +HETATM 6 C5 UNL 1 6.806 1.262 0.066 1.00 0.00 C +HETATM 7 C6 UNL 1 8.204 1.329 0.062 1.00 0.00 C +HETATM 8 C7 UNL 1 4.666 -0.036 0.354 1.00 0.00 C +HETATM 9 C8 UNL 1 3.882 0.853 1.097 1.00 0.00 C +HETATM 10 C9 UNL 1 2.489 0.734 1.128 1.00 0.00 C +HETATM 11 N2 UNL 1 1.856 -0.239 0.423 1.00 0.00 N1+ +HETATM 12 C10 UNL 1 2.587 -1.122 -0.305 1.00 0.00 C +HETATM 13 C11 UNL 1 3.982 -1.031 -0.353 1.00 0.00 C +HETATM 14 C12 UNL 1 0.367 -0.399 0.527 1.00 0.00 C +HETATM 15 C13 UNL 1 -0.367 0.397 -0.561 1.00 0.00 C +HETATM 16 N3 UNL 1 -1.856 0.239 -0.457 1.00 0.00 N1+ +HETATM 17 C14 UNL 1 -2.490 -0.734 -1.162 1.00 0.00 C +HETATM 18 C15 UNL 1 -3.882 -0.853 -1.129 1.00 0.00 C +HETATM 19 C16 UNL 1 -4.666 0.036 -0.385 1.00 0.00 C +HETATM 20 C17 UNL 1 -3.981 1.031 0.322 1.00 0.00 C +HETATM 21 C18 UNL 1 -2.586 1.120 0.272 1.00 0.00 C +HETATM 22 C19 UNL 1 -6.145 -0.056 -0.366 1.00 0.00 C +HETATM 23 C20 UNL 1 -6.954 1.059 -0.626 1.00 0.00 C +HETATM 24 C21 UNL 1 -8.348 0.954 -0.614 1.00 0.00 C +HETATM 25 N4 UNL 1 -8.944 -0.226 -0.341 1.00 0.00 N1+ +HETATM 26 C22 UNL 1 -8.204 -1.328 -0.091 1.00 0.00 C +HETATM 27 C23 UNL 1 -6.807 -1.262 -0.098 1.00 0.00 C +HETATM 28 C24 UNL 1 -10.421 -0.319 -0.342 1.00 0.00 C +HETATM 29 H1 UNL 1 10.750 0.097 -0.703 1.00 0.00 H +HETATM 30 H2 UNL 1 10.828 -0.402 1.026 1.00 0.00 H +HETATM 31 H3 UNL 1 10.720 1.329 0.611 1.00 0.00 H +HETATM 32 H4 UNL 1 8.992 -1.806 0.790 1.00 0.00 H +HETATM 33 H5 UNL 1 6.516 -2.029 0.829 1.00 0.00 H +HETATM 34 H6 UNL 1 6.249 2.170 -0.161 1.00 0.00 H +HETATM 35 H7 UNL 1 8.735 2.253 -0.155 1.00 0.00 H +HETATM 36 H8 UNL 1 4.352 1.638 1.692 1.00 0.00 H +HETATM 37 H9 UNL 1 1.884 1.406 1.732 1.00 0.00 H +HETATM 38 H10 UNL 1 2.060 -1.910 -0.838 1.00 0.00 H +HETATM 39 H11 UNL 1 4.532 -1.757 -0.955 1.00 0.00 H +HETATM 40 H12 UNL 1 0.069 -0.070 1.529 1.00 0.00 H +HETATM 41 H13 UNL 1 0.144 -1.469 0.455 1.00 0.00 H +HETATM 42 H14 UNL 1 -0.143 1.468 -0.489 1.00 0.00 H +HETATM 43 H15 UNL 1 -0.069 0.069 -1.563 1.00 0.00 H +HETATM 44 H16 UNL 1 -1.886 -1.406 -1.767 1.00 0.00 H +HETATM 45 H17 UNL 1 -4.353 -1.637 -1.725 1.00 0.00 H +HETATM 46 H18 UNL 1 -4.530 1.756 0.925 1.00 0.00 H +HETATM 47 H19 UNL 1 -2.059 1.908 0.806 1.00 0.00 H +HETATM 48 H20 UNL 1 -6.515 2.028 -0.862 1.00 0.00 H +HETATM 49 H21 UNL 1 -8.991 1.806 -0.824 1.00 0.00 H +HETATM 50 H22 UNL 1 -8.735 -2.255 0.114 1.00 0.00 H +HETATM 51 H23 UNL 1 -6.250 -2.172 0.120 1.00 0.00 H +HETATM 52 H24 UNL 1 -10.730 -1.100 0.357 1.00 0.00 H +HETATM 53 H25 UNL 1 -10.838 0.640 -0.023 1.00 0.00 H +HETATM 54 H26 UNL 1 -10.731 -0.561 -1.362 1.00 0.00 H +CONECT 1 2 29 30 31 +CONECT 2 3 3 7 +CONECT 3 4 32 +CONECT 4 5 5 33 +CONECT 5 6 8 +CONECT 6 7 7 34 +CONECT 7 35 +CONECT 8 9 9 13 +CONECT 9 10 36 +CONECT 10 11 11 37 +CONECT 11 12 14 +CONECT 12 13 13 38 +CONECT 13 39 +CONECT 14 15 40 41 +CONECT 15 16 42 43 +CONECT 16 17 17 21 +CONECT 17 18 44 +CONECT 18 19 19 45 +CONECT 19 20 22 +CONECT 20 21 21 46 +CONECT 21 47 +CONECT 22 23 23 27 +CONECT 23 24 48 +CONECT 24 25 25 49 +CONECT 25 26 28 +CONECT 26 27 27 50 +CONECT 27 51 +CONECT 28 52 53 54 +END diff --git a/structures_3d/JHJKKUSOQRGUOG-UHFFFAOYSA-N.sdf b/structures_3d/JHJKKUSOQRGUOG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..96c4c09786790fcf78aa907cf1c4bb1683c7ec8e --- /dev/null +++ b/structures_3d/JHJKKUSOQRGUOG-UHFFFAOYSA-N.sdf @@ -0,0 +1,117 @@ + + RDKit 3D + + 54 57 0 0 0 0 0 0 0 0999 V2000 + 10.4211 0.3206 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9442 0.2313 0.3294 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3485 -0.9523 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9538 -1.0584 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1452 0.0566 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8065 1.2619 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2040 1.3288 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6659 -0.0362 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8816 0.8535 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4887 0.7336 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8560 -0.2393 0.4232 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5874 -1.1215 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9819 -1.0313 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3672 -0.3988 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3671 0.3974 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8559 0.2385 -0.4569 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4896 -0.7336 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8825 -0.8531 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6659 0.0361 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9809 1.0305 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5864 1.1205 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1452 -0.0562 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9536 1.0591 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3484 0.9542 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9444 -0.2263 -0.3407 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2043 -1.3279 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8067 -1.2622 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4211 -0.3187 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7502 0.0972 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8280 -0.4024 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7200 1.3294 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9916 -1.8062 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5159 -2.0289 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2493 2.1700 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7350 2.2529 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3516 1.6381 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8844 1.4065 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0604 -1.9097 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5315 -1.7575 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0687 -0.0705 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1439 -1.4692 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1435 1.4677 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0690 0.0686 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8860 -1.4062 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3532 -1.6371 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5298 1.7563 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0588 1.9081 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5154 2.0282 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9912 1.8058 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7353 -2.2549 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2497 -2.1724 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7300 -1.1000 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8375 0.6401 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7307 -0.5607 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 11 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 19 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 25 28 1 0 + 7 2 1 0 + 13 8 1 0 + 21 16 1 0 + 27 22 1 0 + 1 29 1 0 + 1 30 1 0 + 1 31 1 0 + 3 32 1 0 + 4 33 1 0 + 6 34 1 0 + 7 35 1 0 + 9 36 1 0 + 10 37 1 0 + 12 38 1 0 + 13 39 1 0 + 14 40 1 0 + 14 41 1 0 + 15 42 1 0 + 15 43 1 0 + 17 44 1 0 + 18 45 1 0 + 20 46 1 0 + 21 47 1 0 + 23 48 1 0 + 24 49 1 0 + 26 50 1 0 + 27 51 1 0 + 28 52 1 0 + 28 53 1 0 + 28 54 1 0 +M CHG 4 2 1 11 1 16 1 25 1 +M END diff --git a/structures_3d/JHJKKUSOQRGUOG-UHFFFAOYSA-N.xyz b/structures_3d/JHJKKUSOQRGUOG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9e3c801f01c81c327b135e3e0d8cc301d7e951e1 --- /dev/null +++ b/structures_3d/JHJKKUSOQRGUOG-UHFFFAOYSA-N.xyz @@ -0,0 +1,56 @@ +54 + +C 10.421067 0.320631 0.315066 +N 8.944230 0.231337 0.329429 +C 8.348511 -0.952313 0.589227 +C 6.953833 -1.058417 0.598088 +C 6.145213 0.056567 0.337246 +C 6.806494 1.261936 0.066199 +C 8.204018 1.328829 0.062369 +C 4.665919 -0.036183 0.353864 +C 3.881577 0.853472 1.096690 +C 2.488685 0.733610 1.127790 +N 1.855957 -0.239308 0.423240 +C 2.587362 -1.121541 -0.304678 +C 3.981876 -1.031305 -0.353477 +C 0.367182 -0.398792 0.526885 +C -0.367119 0.397373 -0.561279 +N -1.855921 0.238522 -0.456942 +C -2.489568 -0.733612 -1.161748 +C -3.882495 -0.853104 -1.129485 +C -4.665885 0.036068 -0.385104 +C -3.980880 1.030522 0.322273 +C -2.586417 1.120456 0.272219 +C -6.145201 -0.056229 -0.366173 +C -6.953625 1.059095 -0.626303 +C -8.348351 0.954167 -0.613576 +N -8.944437 -0.226345 -0.340670 +C -8.204317 -1.327887 -0.090523 +C -6.806734 -1.262160 -0.098245 +C -10.421149 -0.318736 -0.341983 +H 10.750208 0.097162 -0.702592 +H 10.828041 -0.402438 1.026468 +H 10.719973 1.329427 0.610853 +H 8.991588 -1.806167 0.790294 +H 6.515852 -2.028873 0.829188 +H 6.249313 2.170029 -0.160514 +H 8.734958 2.252897 -0.154743 +H 4.351620 1.638098 1.691937 +H 1.884367 1.406454 1.732201 +H 2.060430 -1.909708 -0.837889 +H 4.531531 -1.757490 -0.954601 +H 0.068666 -0.070455 1.528791 +H 0.143939 -1.469163 0.454506 +H -0.143495 1.467686 -0.489270 +H -0.069046 0.068619 -1.563174 +H -1.885977 -1.406178 -1.767186 +H -4.353247 -1.637148 -1.724913 +H -4.529787 1.756331 0.924542 +H -2.058792 1.908067 0.805560 +H -6.515376 2.028233 -0.862451 +H -8.991222 1.805822 -0.824444 +H -8.735302 -2.254859 0.113760 +H -6.249747 -2.172365 0.120317 +H -10.730044 -1.099997 0.357100 +H -10.837544 0.640093 -0.022843 +H -10.730733 -0.560732 -1.361548 diff --git a/structures_3d/JHJLBTNAGRQEKS-UHFFFAOYSA-M.pdb b/structures_3d/JHJLBTNAGRQEKS-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d81cc9d87f34e2e03a673636ecb4385b8c0ba820 --- /dev/null +++ b/structures_3d/JHJLBTNAGRQEKS-UHFFFAOYSA-M.pdb @@ -0,0 +1,2 @@ +HETATM 1 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +END diff --git a/structures_3d/JHJLBTNAGRQEKS-UHFFFAOYSA-M.sdf b/structures_3d/JHJLBTNAGRQEKS-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f04e916d7e561ed8125425d622e8a62e90c77391 --- /dev/null +++ b/structures_3d/JHJLBTNAGRQEKS-UHFFFAOYSA-M.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/JHJLBTNAGRQEKS-UHFFFAOYSA-M.xyz b/structures_3d/JHJLBTNAGRQEKS-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..88eb44aa340685899073a8fe3f7488356b366e16 --- /dev/null +++ b/structures_3d/JHJLBTNAGRQEKS-UHFFFAOYSA-M.xyz @@ -0,0 +1,3 @@ +1 + +Na 0.000000 0.000000 0.000000 diff --git a/structures_3d/JIAARYAFYJHUJI-UHFFFAOYSA-L.pdb b/structures_3d/JIAARYAFYJHUJI-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..182f87e6e3773e348031865868312876e263d9ab --- /dev/null +++ b/structures_3d/JIAARYAFYJHUJI-UHFFFAOYSA-L.pdb @@ -0,0 +1,6 @@ +HETATM 1 CL1 UNL 1 -1.862 0.092 0.000 1.00 0.00 CL +HETATM 2 ZN1 UNL 1 -0.087 -0.308 0.000 1.00 0.00 ZN +HETATM 3 CL2 UNL 1 1.949 -0.921 0.000 1.00 0.00 CL +CONECT 1 2 +CONECT 2 3 +END diff --git a/structures_3d/JIAARYAFYJHUJI-UHFFFAOYSA-L.sdf b/structures_3d/JIAARYAFYJHUJI-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fb74bbda61772aef6bed119cb9a8375ddeaa33ba --- /dev/null +++ b/structures_3d/JIAARYAFYJHUJI-UHFFFAOYSA-L.sdf @@ -0,0 +1,10 @@ + + RDKit 3D + + 3 2 0 0 0 0 0 0 0 0999 V2000 + -1.8619 0.0920 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0872 -0.3083 0.0000 Zn 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9491 -0.9213 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 +M END diff --git a/structures_3d/JIAARYAFYJHUJI-UHFFFAOYSA-L.xyz b/structures_3d/JIAARYAFYJHUJI-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2dd12f4267fb091378f54ca63eb8e6b495bab4f9 --- /dev/null +++ b/structures_3d/JIAARYAFYJHUJI-UHFFFAOYSA-L.xyz @@ -0,0 +1,5 @@ +3 + +Cl -1.861883 0.091975 0.000000 +Zn -0.087184 -0.308279 0.000000 +Cl 1.949067 -0.921263 0.000000 diff --git a/structures_3d/JIMXXGFJRDUSRO-MSJOFSJJSA-M.pdb b/structures_3d/JIMXXGFJRDUSRO-MSJOFSJJSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..090a855e61a628999b13dfe0be1ab138e821c6e2 --- /dev/null +++ b/structures_3d/JIMXXGFJRDUSRO-MSJOFSJJSA-M.pdb @@ -0,0 +1,41 @@ +HETATM 1 O1 UNL 1 3.228 1.572 -0.169 1.00 0.00 O +HETATM 2 C1 UNL 1 2.614 0.692 -0.837 1.00 0.00 C +HETATM 3 O2 UNL 1 3.010 0.057 -1.857 1.00 0.00 O1- +HETATM 4 C2 UNL 1 1.186 0.343 -0.345 1.00 0.00 C +HETATM 5 C3 UNL 1 1.137 -1.164 -0.006 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.285 -1.571 0.421 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.262 -1.274 -0.730 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.238 0.227 -1.068 1.00 0.00 C +HETATM 9 C7 UNL 1 0.188 0.627 -1.490 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.646 1.033 0.176 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.672 0.746 1.330 1.00 0.00 C +HETATM 12 C10 UNL 1 0.750 1.144 0.901 1.00 0.00 C +HETATM 13 C11 UNL 1 -0.697 -0.756 1.658 1.00 0.00 C +HETATM 14 H1 UNL 1 1.442 -1.771 -0.868 1.00 0.00 H +HETATM 15 H2 UNL 1 1.848 -1.393 0.798 1.00 0.00 H +HETATM 16 H3 UNL 1 -0.307 -2.640 0.659 1.00 0.00 H +HETATM 17 H4 UNL 1 -2.277 -1.577 -0.447 1.00 0.00 H +HETATM 18 H5 UNL 1 -0.988 -1.862 -1.614 1.00 0.00 H +HETATM 19 H6 UNL 1 -1.936 0.433 -1.887 1.00 0.00 H +HETATM 20 H7 UNL 1 0.213 1.691 -1.757 1.00 0.00 H +HETATM 21 H8 UNL 1 0.463 0.075 -2.398 1.00 0.00 H +HETATM 22 H9 UNL 1 -2.668 0.770 0.474 1.00 0.00 H +HETATM 23 H10 UNL 1 -1.647 2.105 -0.056 1.00 0.00 H +HETATM 24 H11 UNL 1 -0.966 1.322 2.215 1.00 0.00 H +HETATM 25 H12 UNL 1 1.447 0.968 1.731 1.00 0.00 H +HETATM 26 H13 UNL 1 0.782 2.222 0.692 1.00 0.00 H +HETATM 27 H14 UNL 1 -0.017 -0.970 2.491 1.00 0.00 H +HETATM 28 H15 UNL 1 -1.702 -1.051 1.983 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 4 +CONECT 4 5 9 12 +CONECT 5 6 14 15 +CONECT 6 7 13 16 +CONECT 7 8 17 18 +CONECT 8 9 10 19 +CONECT 9 20 21 +CONECT 10 11 22 23 +CONECT 11 12 13 24 +CONECT 12 25 26 +CONECT 13 27 28 +END diff --git a/structures_3d/JIMXXGFJRDUSRO-MSJOFSJJSA-M.sdf b/structures_3d/JIMXXGFJRDUSRO-MSJOFSJJSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fd062513179a8c8b0a528223ec0e36ad515f7455 --- /dev/null +++ b/structures_3d/JIMXXGFJRDUSRO-MSJOFSJJSA-M.sdf @@ -0,0 +1,64 @@ + + RDKit 3D + + 28 30 0 0 0 0 0 0 0 0999 V2000 + 3.2282 1.5716 -0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6137 0.6924 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0099 0.0574 -1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1859 0.3430 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1372 -1.1635 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2847 -1.5707 0.4210 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2617 -1.2736 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2379 0.2270 -1.0684 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1878 0.6269 -1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6455 1.0327 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6716 0.7462 1.3305 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7505 1.1443 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6972 -0.7558 1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4419 -1.7706 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8483 -1.3930 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3071 -2.6401 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2770 -1.5774 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9885 -1.8617 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9364 0.4326 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2128 1.6914 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4633 0.0750 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6678 0.7696 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6474 2.1048 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9662 1.3224 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4468 0.9680 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7820 2.2218 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0171 -0.9697 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7024 -1.0512 1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 9 4 1 0 + 12 4 1 0 + 13 6 1 0 + 5 14 1 0 + 5 15 1 0 + 6 16 1 1 + 7 17 1 0 + 7 18 1 0 + 8 19 1 6 + 9 20 1 0 + 9 21 1 0 + 10 22 1 0 + 10 23 1 0 + 11 24 1 1 + 12 25 1 0 + 12 26 1 0 + 13 27 1 0 + 13 28 1 0 +M CHG 1 3 -1 +M END diff --git a/structures_3d/JIMXXGFJRDUSRO-MSJOFSJJSA-M.xyz b/structures_3d/JIMXXGFJRDUSRO-MSJOFSJJSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3e3cc6f994c3cce2723b957bfd9d1ac64aa3b241 --- /dev/null +++ b/structures_3d/JIMXXGFJRDUSRO-MSJOFSJJSA-M.xyz @@ -0,0 +1,30 @@ +28 + +O 3.228229 1.571646 -0.169064 +C 2.613657 0.692428 -0.836991 +O 3.009882 0.057425 -1.857056 +C 1.185904 0.343041 -0.344939 +C 1.137205 -1.163515 -0.006197 +C -0.284689 -1.570664 0.420980 +C -1.261661 -1.273551 -0.729718 +C -1.237883 0.226989 -1.068357 +C 0.187845 0.626907 -1.489547 +C -1.645540 1.032657 0.175924 +C -0.671612 0.746170 1.330475 +C 0.750484 1.144319 0.900889 +C -0.697223 -0.755798 1.657640 +H 1.441906 -1.770647 -0.868468 +H 1.848341 -1.393043 0.798202 +H -0.307128 -2.640078 0.658519 +H -2.276967 -1.577352 -0.446603 +H -0.988465 -1.861677 -1.614445 +H -1.936382 0.432572 -1.887142 +H 0.212831 1.691412 -1.757246 +H 0.463270 0.074982 -2.397557 +H -2.667805 0.769578 0.474287 +H -1.647363 2.104800 -0.055908 +H -0.966218 1.322443 2.214598 +H 1.446839 0.968026 1.731211 +H 0.782030 2.221811 0.692465 +H -0.017126 -0.969698 2.491281 +H -1.702357 -1.051181 1.982768 diff --git a/structures_3d/JIMXXGFJRDUSRO-UHFFFAOYSA-N.pdb b/structures_3d/JIMXXGFJRDUSRO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..43ef4b1ac34125dcdb5cb353bd35227222e8e000 --- /dev/null +++ b/structures_3d/JIMXXGFJRDUSRO-UHFFFAOYSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 -1.567 1.325 -0.254 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.782 1.185 1.061 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.134 -0.158 1.722 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.772 -1.319 0.780 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.555 -1.167 -0.535 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.207 0.173 -1.207 1.00 0.00 C +HETATM 7 C7 UNL 1 0.302 0.213 -1.505 1.00 0.00 C +HETATM 8 C8 UNL 1 1.112 0.061 -0.198 1.00 0.00 C +HETATM 9 C9 UNL 1 0.724 1.218 0.756 1.00 0.00 C +HETATM 10 C10 UNL 1 0.736 -1.276 0.480 1.00 0.00 C +HETATM 11 C11 UNL 1 2.602 0.104 -0.491 1.00 0.00 C +HETATM 12 O1 UNL 1 3.410 0.912 -0.062 1.00 0.00 O +HETATM 13 O2 UNL 1 3.013 -0.878 -1.318 1.00 0.00 O +HETATM 14 H1 UNL 1 -1.337 2.288 -0.727 1.00 0.00 H +HETATM 15 H2 UNL 1 -2.644 1.320 -0.050 1.00 0.00 H +HETATM 16 H3 UNL 1 -1.042 2.009 1.735 1.00 0.00 H +HETATM 17 H4 UNL 1 -2.205 -0.189 1.960 1.00 0.00 H +HETATM 18 H5 UNL 1 -0.593 -0.262 2.670 1.00 0.00 H +HETATM 19 H6 UNL 1 -1.028 -2.273 1.255 1.00 0.00 H +HETATM 20 H7 UNL 1 -2.633 -1.217 -0.337 1.00 0.00 H +HETATM 21 H8 UNL 1 -1.317 -1.997 -1.211 1.00 0.00 H +HETATM 22 H9 UNL 1 -1.771 0.276 -2.141 1.00 0.00 H +HETATM 23 H10 UNL 1 0.561 1.156 -2.004 1.00 0.00 H +HETATM 24 H11 UNL 1 0.555 -0.588 -2.212 1.00 0.00 H +HETATM 25 H12 UNL 1 0.990 2.185 0.308 1.00 0.00 H +HETATM 26 H13 UNL 1 1.293 1.146 1.692 1.00 0.00 H +HETATM 27 H14 UNL 1 1.308 -1.406 1.408 1.00 0.00 H +HETATM 28 H15 UNL 1 1.003 -2.124 -0.165 1.00 0.00 H +HETATM 29 H16 UNL 1 3.976 -0.719 -1.410 1.00 0.00 H +CONECT 1 2 6 14 15 +CONECT 2 3 9 16 +CONECT 3 4 17 18 +CONECT 4 5 10 19 +CONECT 5 6 20 21 +CONECT 6 7 22 +CONECT 7 8 23 24 +CONECT 8 9 10 11 +CONECT 9 25 26 +CONECT 10 27 28 +CONECT 11 12 12 13 +CONECT 13 29 +END diff --git a/structures_3d/JIMXXGFJRDUSRO-UHFFFAOYSA-N.sdf b/structures_3d/JIMXXGFJRDUSRO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..804ae8f35108ebab5c278f0b81f00fbb121130c3 --- /dev/null +++ b/structures_3d/JIMXXGFJRDUSRO-UHFFFAOYSA-N.sdf @@ -0,0 +1,65 @@ + + RDKit 3D + + 29 31 0 0 0 0 0 0 0 0999 V2000 + -1.5666 1.3253 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7825 1.1851 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1343 -0.1578 1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7723 -1.3185 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5550 -1.1666 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2071 0.1732 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3020 0.2130 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1122 0.0610 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7245 1.2179 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7362 -1.2765 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6025 0.1043 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4101 0.9118 -0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0130 -0.8776 -1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3367 2.2880 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6443 1.3201 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0416 2.0086 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2045 -0.1888 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5934 -0.2619 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0279 -2.2725 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6327 -1.2167 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3167 -1.9973 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7709 0.2762 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5613 1.1557 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5550 -0.5878 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9900 2.1850 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2928 1.1461 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3079 -1.4055 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0029 -2.1243 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9760 -0.7193 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 8 11 1 0 + 11 12 2 0 + 11 13 1 0 + 6 1 1 0 + 9 2 1 0 + 10 4 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 9 25 1 0 + 9 26 1 0 + 10 27 1 0 + 10 28 1 0 + 13 29 1 0 +M END diff --git a/structures_3d/JIMXXGFJRDUSRO-UHFFFAOYSA-N.xyz b/structures_3d/JIMXXGFJRDUSRO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bf7c1f6d3a916be7133cf7023d534ed0c355101f --- /dev/null +++ b/structures_3d/JIMXXGFJRDUSRO-UHFFFAOYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C -1.566584 1.325254 -0.254409 +C -0.782481 1.185094 1.060661 +C -1.134288 -0.157792 1.721540 +C -0.772310 -1.318525 0.780491 +C -1.554980 -1.166607 -0.535398 +C -1.207141 0.173214 -1.207040 +C 0.302003 0.212982 -1.504912 +C 1.112209 0.061003 -0.197543 +C 0.724471 1.217886 0.755583 +C 0.736168 -1.276474 0.479578 +C 2.602486 0.104285 -0.491104 +O 3.410144 0.911770 -0.061781 +O 3.013046 -0.877590 -1.317836 +H -1.336688 2.288006 -0.727182 +H -2.644334 1.320067 -0.050218 +H -1.041573 2.008573 1.735407 +H -2.204514 -0.188788 1.960122 +H -0.593422 -0.261869 2.670165 +H -1.027925 -2.272549 1.254893 +H -2.632724 -1.216689 -0.337198 +H -1.316674 -1.997294 -1.211005 +H -1.770864 0.276191 -2.140941 +H 0.561304 1.155655 -2.004424 +H 0.555040 -0.587752 -2.211825 +H 0.989994 2.184983 0.308309 +H 1.292807 1.146135 1.692430 +H 1.307865 -1.405505 1.407962 +H 1.002938 -2.124316 -0.164569 +H 3.976027 -0.719348 -1.409757 diff --git a/structures_3d/JIQFFACVQXXHMY-UHFFFAOYSA-N.pdb b/structures_3d/JIQFFACVQXXHMY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..49b28faf0c6676788afa47f421a2dc396504abe2 --- /dev/null +++ b/structures_3d/JIQFFACVQXXHMY-UHFFFAOYSA-N.pdb @@ -0,0 +1,70 @@ +HETATM 1 C1 UNL 1 0.174 -2.305 -2.426 1.00 0.00 C +HETATM 2 O1 UNL 1 -0.135 -1.351 -1.460 1.00 0.00 O +HETATM 3 C2 UNL 1 0.222 -0.028 -1.456 1.00 0.00 C +HETATM 4 O2 UNL 1 0.919 0.372 -2.453 1.00 0.00 O +HETATM 5 C3 UNL 1 -0.099 0.981 -0.438 1.00 0.00 C +HETATM 6 N1 UNL 1 0.548 2.256 -0.719 1.00 0.00 N +HETATM 7 S1 UNL 1 1.646 2.573 0.570 1.00 0.00 S +HETATM 8 O3 UNL 1 0.934 2.547 1.905 1.00 0.00 O +HETATM 9 O4 UNL 1 2.244 3.946 0.463 1.00 0.00 O +HETATM 10 C4 UNL 1 2.871 1.336 0.654 1.00 0.00 C +HETATM 11 C5 UNL 1 2.795 0.237 1.480 1.00 0.00 C +HETATM 12 C6 UNL 1 3.829 -0.679 1.450 1.00 0.00 C +HETATM 13 C7 UNL 1 4.933 -0.545 0.632 1.00 0.00 C +HETATM 14 C8 UNL 1 5.003 0.571 -0.201 1.00 0.00 C +HETATM 15 C9 UNL 1 3.977 1.499 -0.185 1.00 0.00 C +HETATM 16 C10 UNL 1 5.996 -1.579 0.667 1.00 0.00 C +HETATM 17 C11 UNL 1 -1.573 1.226 -0.383 1.00 0.00 C +HETATM 18 C12 UNL 1 -2.319 -0.020 -0.028 1.00 0.00 C +HETATM 19 C13 UNL 1 -3.794 0.384 0.027 1.00 0.00 C +HETATM 20 N2 UNL 1 -4.610 -0.765 0.367 1.00 0.00 N +HETATM 21 C14 UNL 1 -6.018 -0.644 0.478 1.00 0.00 C +HETATM 22 N3 UNL 1 -6.624 0.273 -0.191 1.00 0.00 N +HETATM 23 N4 UNL 1 -6.811 -1.492 1.300 1.00 0.00 N +HETATM 24 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 25 H1 UNL 1 -0.597 -3.121 -2.318 1.00 0.00 H +HETATM 26 H2 UNL 1 0.109 -1.924 -3.455 1.00 0.00 H +HETATM 27 H3 UNL 1 1.137 -2.787 -2.173 1.00 0.00 H +HETATM 28 H4 UNL 1 0.296 0.585 0.525 1.00 0.00 H +HETATM 29 H5 UNL 1 0.975 2.328 -1.644 1.00 0.00 H +HETATM 30 H6 UNL 1 1.966 0.100 2.127 1.00 0.00 H +HETATM 31 H7 UNL 1 3.789 -1.558 2.097 1.00 0.00 H +HETATM 32 H8 UNL 1 5.849 0.697 -0.844 1.00 0.00 H +HETATM 33 H9 UNL 1 4.055 2.351 -0.838 1.00 0.00 H +HETATM 34 H10 UNL 1 6.945 -1.189 0.217 1.00 0.00 H +HETATM 35 H11 UNL 1 6.211 -1.788 1.746 1.00 0.00 H +HETATM 36 H12 UNL 1 5.653 -2.491 0.158 1.00 0.00 H +HETATM 37 H13 UNL 1 -1.723 2.040 0.378 1.00 0.00 H +HETATM 38 H14 UNL 1 -1.897 1.651 -1.359 1.00 0.00 H +HETATM 39 H15 UNL 1 -2.042 -0.436 0.953 1.00 0.00 H +HETATM 40 H16 UNL 1 -2.164 -0.793 -0.792 1.00 0.00 H +HETATM 41 H17 UNL 1 -4.131 0.789 -0.944 1.00 0.00 H +HETATM 42 H18 UNL 1 -3.919 1.176 0.781 1.00 0.00 H +HETATM 43 H19 UNL 1 -4.200 -1.723 0.543 1.00 0.00 H +HETATM 44 H20 UNL 1 -6.167 0.953 -0.823 1.00 0.00 H +HETATM 45 H21 UNL 1 -7.505 -2.154 0.862 1.00 0.00 H +HETATM 46 H22 UNL 1 -6.748 -1.499 2.349 1.00 0.00 H +HETATM 47 H23 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 25 26 27 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 17 28 +CONECT 6 7 29 +CONECT 7 8 8 9 9 +CONECT 7 10 +CONECT 10 11 15 15 +CONECT 11 12 12 30 +CONECT 12 13 31 +CONECT 13 14 14 16 +CONECT 14 15 32 +CONECT 15 33 +CONECT 16 34 35 36 +CONECT 17 18 37 38 +CONECT 18 19 39 40 +CONECT 19 20 41 42 +CONECT 20 21 43 +CONECT 21 22 22 23 +CONECT 22 44 +CONECT 23 45 46 +CONECT 24 47 +END diff --git a/structures_3d/JIQFFACVQXXHMY-UHFFFAOYSA-N.sdf b/structures_3d/JIQFFACVQXXHMY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..adc54b867a7ee42acb6dfa30f370876d76fa52d6 --- /dev/null +++ b/structures_3d/JIQFFACVQXXHMY-UHFFFAOYSA-N.sdf @@ -0,0 +1,98 @@ + + RDKit 3D + + 47 46 0 0 0 0 0 0 0 0999 V2000 + 0.1744 -2.3054 -2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1352 -1.3514 -1.4599 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2224 -0.0280 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9187 0.3724 -2.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0990 0.9811 -0.4379 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5480 2.2560 -0.7188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6463 2.5733 0.5702 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9338 2.5469 1.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2444 3.9460 0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8711 1.3363 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7955 0.2373 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8292 -0.6787 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9331 -0.5450 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0031 0.5706 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9773 1.4987 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9955 -1.5790 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5731 1.2262 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3186 -0.0197 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7943 0.3841 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6097 -0.7653 0.3668 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0181 -0.6444 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6243 0.2726 -0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8115 -1.4918 1.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5970 -3.1212 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1092 -1.9236 -3.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1368 -2.7867 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2964 0.5852 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9748 2.3284 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9657 0.0998 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7887 -1.5581 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8486 0.6967 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0551 2.3513 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9450 -1.1895 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2110 -1.7877 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6529 -2.4908 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7232 2.0399 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8972 1.6514 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0418 -0.4363 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1641 -0.7927 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1308 0.7894 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9192 1.1756 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2005 -1.7233 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1668 0.9527 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5046 -2.1539 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7481 -1.4995 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 13 16 1 0 + 5 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 3 + 21 23 1 0 + 15 10 2 0 + 1 25 1 0 + 1 26 1 0 + 1 27 1 0 + 5 28 1 1 + 6 29 1 0 + 11 30 1 0 + 12 31 1 0 + 14 32 1 0 + 15 33 1 0 + 16 34 1 0 + 16 35 1 0 + 16 36 1 0 + 17 37 1 0 + 17 38 1 0 + 18 39 1 0 + 18 40 1 0 + 19 41 1 0 + 19 42 1 0 + 20 43 1 0 + 22 44 1 0 + 23 45 1 0 + 23 46 1 0 + 24 47 1 0 +M END diff --git a/structures_3d/JIQFFACVQXXHMY-UHFFFAOYSA-N.xyz b/structures_3d/JIQFFACVQXXHMY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e9160117ff50c38af8eb68c922d5df082ad60482 --- /dev/null +++ b/structures_3d/JIQFFACVQXXHMY-UHFFFAOYSA-N.xyz @@ -0,0 +1,49 @@ +47 + +C 0.174370 -2.305421 -2.425634 +O -0.135182 -1.351371 -1.459919 +C 0.222387 -0.028030 -1.455844 +O 0.918723 0.372410 -2.452671 +C -0.099041 0.981113 -0.437890 +N 0.547983 2.255958 -0.718845 +S 1.646349 2.573279 0.570245 +O 0.933782 2.546917 1.905310 +O 2.244379 3.946025 0.462624 +C 2.871066 1.336348 0.653779 +C 2.795451 0.237266 1.479826 +C 3.829226 -0.678669 1.449696 +C 4.933083 -0.544976 0.632396 +C 5.003146 0.570614 -0.201335 +C 3.977301 1.498664 -0.185120 +C 5.995519 -1.578985 0.666845 +C -1.573128 1.226181 -0.382878 +C -2.318605 -0.019714 -0.027759 +C -3.794296 0.384115 0.026684 +N -4.609690 -0.765307 0.366838 +C -6.018088 -0.644369 0.478360 +N -6.624251 0.272636 -0.190596 +N -6.811496 -1.491780 1.300007 +Cl 0.682825 0.000000 0.000000 +H -0.597027 -3.121168 -2.317843 +H 0.109172 -1.923614 -3.455081 +H 1.136786 -2.786734 -2.173185 +H 0.296369 0.585240 0.525134 +H 0.974757 2.328351 -1.643549 +H 1.965704 0.099838 2.126994 +H 3.788676 -1.558094 2.097318 +H 5.848633 0.696651 -0.843902 +H 4.055120 2.351322 -0.838237 +H 6.944963 -1.189453 0.217145 +H 6.211012 -1.787684 1.746242 +H 5.652943 -2.490837 0.157744 +H -1.723167 2.039909 0.377520 +H -1.897165 1.651383 -1.358948 +H -2.041769 -0.436330 0.952823 +H -2.164068 -0.792690 -0.791836 +H -4.130846 0.789365 -0.943562 +H -3.919208 1.175627 0.781025 +H -4.200468 -1.723335 0.543027 +H -6.166756 0.952700 -0.823078 +H -7.504578 -2.153888 0.862368 +H -6.748068 -1.499467 2.349187 +H -0.682825 0.000000 0.000000 diff --git a/structures_3d/JIVLDFFWTQYGSR-UHFFFAOYSA-N.pdb b/structures_3d/JIVLDFFWTQYGSR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..92ba6690ded9e734435b7e9eebb9fa697dc9ce2f --- /dev/null +++ b/structures_3d/JIVLDFFWTQYGSR-UHFFFAOYSA-N.pdb @@ -0,0 +1,44 @@ +HETATM 1 C1 UNL 1 -3.739 -1.174 0.503 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.830 0.020 0.378 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.403 1.292 0.375 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.571 2.382 0.261 1.00 0.00 C +HETATM 5 N1 UNL 1 -1.233 2.289 0.153 1.00 0.00 N +HETATM 6 C5 UNL 1 -0.635 1.072 0.152 1.00 0.00 C +HETATM 7 C6 UNL 1 0.767 0.976 0.038 1.00 0.00 C +HETATM 8 N2 UNL 1 1.516 2.102 -0.070 1.00 0.00 N +HETATM 9 C7 UNL 1 2.854 2.013 -0.179 1.00 0.00 C +HETATM 10 C8 UNL 1 3.538 0.820 -0.188 1.00 0.00 C +HETATM 11 C9 UNL 1 2.808 -0.363 -0.079 1.00 0.00 C +HETATM 12 C10 UNL 1 3.556 -1.670 -0.088 1.00 0.00 C +HETATM 13 C11 UNL 1 1.394 -0.296 0.037 1.00 0.00 C +HETATM 14 C12 UNL 1 0.601 -1.448 0.150 1.00 0.00 C +HETATM 15 C13 UNL 1 -0.781 -1.354 0.262 1.00 0.00 C +HETATM 16 C14 UNL 1 -1.420 -0.105 0.265 1.00 0.00 C +HETATM 17 H1 UNL 1 -3.646 -1.817 -0.378 1.00 0.00 H +HETATM 18 H2 UNL 1 -3.496 -1.745 1.405 1.00 0.00 H +HETATM 19 H3 UNL 1 -4.790 -0.875 0.579 1.00 0.00 H +HETATM 20 H4 UNL 1 -4.474 1.438 0.459 1.00 0.00 H +HETATM 21 H5 UNL 1 -2.965 3.394 0.254 1.00 0.00 H +HETATM 22 H6 UNL 1 3.374 2.963 -0.261 1.00 0.00 H +HETATM 23 H7 UNL 1 4.619 0.819 -0.278 1.00 0.00 H +HETATM 24 H8 UNL 1 4.636 -1.516 -0.185 1.00 0.00 H +HETATM 25 H9 UNL 1 3.237 -2.285 -0.936 1.00 0.00 H +HETATM 26 H10 UNL 1 3.387 -2.213 0.847 1.00 0.00 H +HETATM 27 H11 UNL 1 1.045 -2.440 0.153 1.00 0.00 H +HETATM 28 H12 UNL 1 -1.348 -2.277 0.347 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 3 16 +CONECT 3 4 20 +CONECT 4 5 5 21 +CONECT 5 6 +CONECT 6 7 16 16 +CONECT 7 8 8 13 +CONECT 8 9 +CONECT 9 10 10 22 +CONECT 10 11 23 +CONECT 11 12 13 13 +CONECT 12 24 25 26 +CONECT 13 14 +CONECT 14 15 15 27 +CONECT 15 16 28 +END diff --git a/structures_3d/JIVLDFFWTQYGSR-UHFFFAOYSA-N.sdf b/structures_3d/JIVLDFFWTQYGSR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..02c0c32226c9758a6909bf554633e691c2c3ad65 --- /dev/null +++ b/structures_3d/JIVLDFFWTQYGSR-UHFFFAOYSA-N.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 28 30 0 0 0 0 0 0 0 0999 V2000 + -3.7388 -1.1744 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8304 0.0201 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4027 1.2918 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5712 2.3819 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2335 2.2894 0.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6352 1.0716 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7669 0.9763 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5157 2.1025 -0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8537 2.0131 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5384 0.8200 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8083 -0.3632 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5560 -1.6703 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3943 -0.2965 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6007 -1.4476 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7807 -1.3537 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4202 -0.1052 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6458 -1.8173 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4964 -1.7454 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7899 -0.8752 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4742 1.4375 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9650 3.3939 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3736 2.9630 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6192 0.8193 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6362 -1.5160 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2373 -2.2853 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3867 -2.2133 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0452 -2.4398 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3484 -2.2771 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 7 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 2 1 0 + 16 6 2 0 + 13 11 2 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 3 20 1 0 + 4 21 1 0 + 9 22 1 0 + 10 23 1 0 + 12 24 1 0 + 12 25 1 0 + 12 26 1 0 + 14 27 1 0 + 15 28 1 0 +M END diff --git a/structures_3d/JIVLDFFWTQYGSR-UHFFFAOYSA-N.xyz b/structures_3d/JIVLDFFWTQYGSR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5f23f4fc47c5950614c9646b971265fe2272eb3e --- /dev/null +++ b/structures_3d/JIVLDFFWTQYGSR-UHFFFAOYSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -3.738842 -1.174389 0.502707 +C -2.830378 0.020104 0.378447 +C -3.402657 1.291834 0.375094 +C -2.571179 2.381901 0.261410 +N -1.233458 2.289399 0.153011 +C -0.635235 1.071587 0.152040 +C 0.766861 0.976270 0.038355 +N 1.515736 2.102499 -0.069962 +C 2.853654 2.013101 -0.178520 +C 3.538387 0.819963 -0.187672 +C 2.808328 -0.363221 -0.078613 +C 3.556002 -1.670293 -0.088403 +C 1.394345 -0.296495 0.037206 +C 0.600708 -1.447594 0.150248 +C -0.780739 -1.353684 0.262211 +C -1.420154 -0.105162 0.265347 +H -3.645767 -1.817330 -0.378452 +H -3.496426 -1.745430 1.404715 +H -4.789940 -0.875206 0.578662 +H -4.474166 1.437522 0.459016 +H -2.965022 3.393880 0.253576 +H 3.373584 2.962953 -0.260530 +H 4.619216 0.819327 -0.278260 +H 4.636244 -1.516001 -0.185113 +H 3.237339 -2.285341 -0.936135 +H 3.386705 -2.213254 0.847016 +H 1.045223 -2.439826 0.153095 +H -1.348370 -2.277111 0.347091 diff --git a/structures_3d/JIXIGMAACRMMNM-UHFFFAOYSA-M.pdb b/structures_3d/JIXIGMAACRMMNM-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4947b87b916e8361b280a6fa2a653cd9977a09ed --- /dev/null +++ b/structures_3d/JIXIGMAACRMMNM-UHFFFAOYSA-M.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -1.477 -1.268 -0.143 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.190 0.183 -0.498 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -2.090 0.591 -1.660 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.504 1.067 0.701 1.00 0.00 C +HETATM 5 C4 UNL 1 0.278 0.369 -0.939 1.00 0.00 C +HETATM 6 C5 UNL 1 1.323 0.052 0.078 1.00 0.00 C +HETATM 7 C6 UNL 1 1.988 0.914 0.871 1.00 0.00 C +HETATM 8 C7 UNL 1 2.927 0.129 1.629 1.00 0.00 C1- +HETATM 9 C8 UNL 1 2.822 -1.247 1.223 1.00 0.00 C +HETATM 10 C9 UNL 1 1.862 -1.290 0.286 1.00 0.00 C +HETATM 11 H1 UNL 1 -2.551 -1.370 0.046 1.00 0.00 H +HETATM 12 H2 UNL 1 -1.179 -1.897 -0.986 1.00 0.00 H +HETATM 13 H3 UNL 1 -0.921 -1.533 0.759 1.00 0.00 H +HETATM 14 H4 UNL 1 -3.133 0.466 -1.354 1.00 0.00 H +HETATM 15 H5 UNL 1 -1.890 1.638 -1.904 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.865 -0.053 -2.516 1.00 0.00 H +HETATM 17 H7 UNL 1 -2.573 0.981 0.921 1.00 0.00 H +HETATM 18 H8 UNL 1 -1.251 2.100 0.447 1.00 0.00 H +HETATM 19 H9 UNL 1 -0.922 0.724 1.561 1.00 0.00 H +HETATM 20 H10 UNL 1 0.420 -0.246 -1.836 1.00 0.00 H +HETATM 21 H11 UNL 1 0.370 1.418 -1.250 1.00 0.00 H +HETATM 22 H12 UNL 1 1.885 1.985 0.939 1.00 0.00 H +HETATM 23 H13 UNL 1 3.680 0.523 2.294 1.00 0.00 H +HETATM 24 H14 UNL 1 3.431 -2.060 1.585 1.00 0.00 H +HETATM 25 H15 UNL 1 1.562 -2.176 -0.254 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 4 5 +CONECT 3 14 15 16 +CONECT 4 17 18 19 +CONECT 5 6 20 21 +CONECT 6 7 7 10 +CONECT 7 8 22 +CONECT 8 9 23 +CONECT 9 10 10 24 +CONECT 10 25 +END diff --git a/structures_3d/JIXIGMAACRMMNM-UHFFFAOYSA-M.sdf b/structures_3d/JIXIGMAACRMMNM-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d6bf86fbaafb6ac35206730256c2ddbc66d7ac79 --- /dev/null +++ b/structures_3d/JIXIGMAACRMMNM-UHFFFAOYSA-M.sdf @@ -0,0 +1,56 @@ + + RDKit 3D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + -1.4774 -1.2675 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1903 0.1830 -0.4982 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0904 0.5909 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5044 1.0668 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2775 0.3694 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3229 0.0519 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9878 0.9135 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9271 0.1288 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8221 -1.2467 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8625 -1.2902 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5505 -1.3702 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1794 -1.8974 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9213 -1.5334 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1334 0.4655 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8901 1.6385 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8650 -0.0528 -2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5730 0.9811 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2509 2.1002 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9225 0.7242 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4203 -0.2457 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3699 1.4182 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8853 1.9852 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6799 0.5226 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4314 -2.0599 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5618 -2.1761 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 6 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 3 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 7 22 1 0 + 8 23 1 0 + 9 24 1 0 + 10 25 1 0 +M CHG 2 2 1 8 -1 +M END diff --git a/structures_3d/JIXIGMAACRMMNM-UHFFFAOYSA-M.xyz b/structures_3d/JIXIGMAACRMMNM-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1cdb41c3c7ab722588a81a603764609af8aa4372 --- /dev/null +++ b/structures_3d/JIXIGMAACRMMNM-UHFFFAOYSA-M.xyz @@ -0,0 +1,27 @@ +25 + +C -1.477389 -1.267516 -0.143186 +N -1.190273 0.183023 -0.498231 +C -2.090361 0.590883 -1.660029 +C -1.504375 1.066763 0.701335 +C 0.277545 0.369435 -0.938818 +C 1.322878 0.051932 0.077986 +C 1.987850 0.913536 0.871219 +C 2.927126 0.128769 1.628568 +C 2.822097 -1.246739 1.222637 +C 1.862455 -1.290176 0.285526 +H -2.550538 -1.370222 0.045934 +H -1.179446 -1.897434 -0.986376 +H -0.921279 -1.533365 0.759221 +H -3.133395 0.465525 -1.354003 +H -1.890061 1.638472 -1.903946 +H -1.864965 -0.052761 -2.515571 +H -2.573018 0.981120 0.921364 +H -1.250921 2.100206 0.447355 +H -0.922493 0.724200 1.561116 +H 0.420330 -0.245653 -1.836396 +H 0.369861 1.418235 -1.249829 +H 1.885254 1.985181 0.938538 +H 3.679900 0.522571 2.294263 +H 3.431414 -2.059893 1.585280 +H 1.561805 -2.176091 -0.253955 diff --git a/structures_3d/JJCZGVLYNIVKKD-UHFFFAOYSA-N.pdb b/structures_3d/JJCZGVLYNIVKKD-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..14945bfb56db91c5207bb340ab30c139d9b9f554 --- /dev/null +++ b/structures_3d/JJCZGVLYNIVKKD-UHFFFAOYSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 -1.844 0.581 -0.767 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.897 0.176 0.367 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.258 -1.234 0.860 1.00 0.00 C +HETATM 4 O1 UNL 1 -2.485 -1.208 1.600 1.00 0.00 O +HETATM 5 C4 UNL 1 0.579 0.260 0.005 1.00 0.00 C +HETATM 6 C5 UNL 1 1.125 -0.497 -1.044 1.00 0.00 C +HETATM 7 C6 UNL 1 2.488 -0.426 -1.339 1.00 0.00 C +HETATM 8 C7 UNL 1 3.324 0.398 -0.589 1.00 0.00 C +HETATM 9 C8 UNL 1 2.797 1.155 0.455 1.00 0.00 C +HETATM 10 C9 UNL 1 1.434 1.087 0.751 1.00 0.00 C +HETATM 11 O2 UNL 1 -1.529 0.763 -1.937 1.00 0.00 O +HETATM 12 N1 UNL 1 -3.149 0.746 -0.382 1.00 0.00 N +HETATM 13 H1 UNL 1 -1.094 0.888 1.181 1.00 0.00 H +HETATM 14 H2 UNL 1 -1.381 -1.935 0.027 1.00 0.00 H +HETATM 15 H3 UNL 1 -0.484 -1.622 1.531 1.00 0.00 H +HETATM 16 H4 UNL 1 -2.597 -2.099 1.979 1.00 0.00 H +HETATM 17 H5 UNL 1 0.489 -1.132 -1.657 1.00 0.00 H +HETATM 18 H6 UNL 1 2.895 -1.007 -2.162 1.00 0.00 H +HETATM 19 H7 UNL 1 4.383 0.456 -0.823 1.00 0.00 H +HETATM 20 H8 UNL 1 3.447 1.803 1.038 1.00 0.00 H +HETATM 21 H9 UNL 1 1.045 1.688 1.570 1.00 0.00 H +HETATM 22 H10 UNL 1 -3.821 0.889 -1.124 1.00 0.00 H +HETATM 23 H11 UNL 1 -3.466 0.268 0.459 1.00 0.00 H +CONECT 1 2 11 11 12 +CONECT 2 3 5 13 +CONECT 3 4 14 15 +CONECT 4 16 +CONECT 5 6 6 10 +CONECT 6 7 17 +CONECT 7 8 8 18 +CONECT 8 9 19 +CONECT 9 10 10 20 +CONECT 10 21 +CONECT 12 22 23 +END diff --git a/structures_3d/JJCZGVLYNIVKKD-UHFFFAOYSA-N.sdf b/structures_3d/JJCZGVLYNIVKKD-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f8673a349ff11e417ad487483e6eecb6b13da69a --- /dev/null +++ b/structures_3d/JJCZGVLYNIVKKD-UHFFFAOYSA-N.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -1.8440 0.5815 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8969 0.1760 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2584 -1.2335 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4852 -1.2077 1.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5787 0.2600 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1253 -0.4966 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4881 -0.4257 -1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3235 0.3980 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7967 1.1549 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4337 1.0869 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5286 0.7633 -1.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1490 0.7463 -0.3815 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0943 0.8884 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3808 -1.9352 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4843 -1.6218 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5967 -2.0992 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4890 -1.1323 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8946 -1.0071 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3831 0.4562 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4467 1.8026 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0453 1.6884 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 0.8889 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4658 0.2679 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 1 11 2 0 + 1 12 1 0 + 10 5 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 6 17 1 0 + 7 18 1 0 + 8 19 1 0 + 9 20 1 0 + 10 21 1 0 + 12 22 1 0 + 12 23 1 0 +M END diff --git a/structures_3d/JJCZGVLYNIVKKD-UHFFFAOYSA-N.xyz b/structures_3d/JJCZGVLYNIVKKD-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1713b859a17cab5dd9254447831a01d0198cf265 --- /dev/null +++ b/structures_3d/JJCZGVLYNIVKKD-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C -1.843979 0.581483 -0.766759 +C -0.896888 0.175985 0.366936 +C -1.258427 -1.233525 0.859754 +O -2.485213 -1.207721 1.599759 +C 0.578699 0.260005 0.004823 +C 1.125279 -0.496637 -1.043859 +C 2.488072 -0.425734 -1.338936 +C 3.323545 0.398037 -0.588559 +C 2.796702 1.154864 0.455193 +C 1.433716 1.086947 0.750929 +O -1.528598 0.763344 -1.937480 +N -3.148977 0.746266 -0.381508 +H -1.094327 0.888357 1.181041 +H -1.380797 -1.935201 0.027135 +H -0.484262 -1.621814 1.531334 +H -2.596679 -2.099196 1.978697 +H 0.489037 -1.132251 -1.656785 +H 2.894561 -1.007145 -2.162345 +H 4.383052 0.456199 -0.822671 +H 3.446704 1.802551 1.037651 +H 1.045290 1.688355 1.570158 +H -3.820755 0.888908 -1.123546 +H -3.465756 0.267922 0.459038 diff --git a/structures_3d/JJMDCOVWQOJGCB-UHFFFAOYSA-N.pdb b/structures_3d/JJMDCOVWQOJGCB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..77c6984bb209b9795affa10981861c570f97aba0 --- /dev/null +++ b/structures_3d/JJMDCOVWQOJGCB-UHFFFAOYSA-N.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 -0.159 -0.971 -0.742 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.948 0.272 -0.310 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.333 0.260 1.170 1.00 0.00 C +HETATM 4 N1 UNL 1 -2.150 1.421 1.506 1.00 0.00 N +HETATM 5 C4 UNL 1 1.209 -1.126 -0.085 1.00 0.00 C +HETATM 6 C5 UNL 1 2.150 -0.020 -0.470 1.00 0.00 C +HETATM 7 O1 UNL 1 2.411 0.967 0.196 1.00 0.00 O +HETATM 8 O2 UNL 1 2.696 -0.199 -1.686 1.00 0.00 O +HETATM 9 H1 UNL 1 -0.033 -0.934 -1.832 1.00 0.00 H +HETATM 10 H2 UNL 1 -0.757 -1.865 -0.528 1.00 0.00 H +HETATM 11 H3 UNL 1 -1.860 0.318 -0.918 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.375 1.178 -0.543 1.00 0.00 H +HETATM 13 H5 UNL 1 -0.442 0.271 1.805 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.895 -0.650 1.407 1.00 0.00 H +HETATM 15 H7 UNL 1 -1.621 2.273 1.319 1.00 0.00 H +HETATM 16 H8 UNL 1 -2.966 1.457 0.895 1.00 0.00 H +HETATM 17 H9 UNL 1 1.664 -2.078 -0.383 1.00 0.00 H +HETATM 18 H10 UNL 1 1.136 -1.159 1.007 1.00 0.00 H +HETATM 19 H11 UNL 1 3.272 0.585 -1.808 1.00 0.00 H +CONECT 1 2 5 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 15 16 +CONECT 5 6 17 18 +CONECT 6 7 7 8 +CONECT 8 19 +END diff --git a/structures_3d/JJMDCOVWQOJGCB-UHFFFAOYSA-N.sdf b/structures_3d/JJMDCOVWQOJGCB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..990a15788cd2a12f501012d525b4d6ea89d17f3a --- /dev/null +++ b/structures_3d/JJMDCOVWQOJGCB-UHFFFAOYSA-N.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 19 18 0 0 0 0 0 0 0 0999 V2000 + -0.1591 -0.9710 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9476 0.2717 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3327 0.2598 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1501 1.4206 1.5056 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2089 -1.1256 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1500 -0.0202 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4114 0.9674 0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6962 -0.1986 -1.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0333 -0.9338 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7566 -1.8654 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8605 0.3176 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3754 1.1778 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4420 0.2708 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 -0.6499 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6211 2.2726 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9655 1.4574 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6635 -2.0781 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1364 -1.1587 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2721 0.5854 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 8 19 1 0 +M END diff --git a/structures_3d/JJMDCOVWQOJGCB-UHFFFAOYSA-N.xyz b/structures_3d/JJMDCOVWQOJGCB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2902206a98e88d90d13c45b2f93abd6c4cede258 --- /dev/null +++ b/structures_3d/JJMDCOVWQOJGCB-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C -0.159063 -0.970999 -0.742335 +C -0.947622 0.271688 -0.310075 +C -1.332691 0.259779 1.169962 +N -2.150119 1.420642 1.505646 +C 1.208891 -1.125576 -0.084788 +C 2.149972 -0.020181 -0.469739 +O 2.411364 0.967404 0.195658 +O 2.696242 -0.198635 -1.686390 +H -0.033318 -0.933819 -1.831729 +H -0.756595 -1.865350 -0.527508 +H -1.860452 0.317645 -0.918422 +H -0.375377 1.177825 -0.542944 +H -0.442013 0.270814 1.805186 +H -1.894574 -0.649886 1.407062 +H -1.621124 2.272622 1.318567 +H -2.965541 1.457426 0.895404 +H 1.663511 -2.078062 -0.382854 +H 1.136389 -1.158728 1.006911 +H 3.272119 0.585392 -1.807611 diff --git a/structures_3d/JJYKJUXBWFATTE-SECBINFHSA-N.pdb b/structures_3d/JJYKJUXBWFATTE-SECBINFHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..54314aead4018bc4c9d9e8d9b20c353f043673bc --- /dev/null +++ b/structures_3d/JJYKJUXBWFATTE-SECBINFHSA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 -1.915 -1.446 1.113 1.00 0.00 C +HETATM 2 O1 UNL 1 -1.624 -0.057 1.046 1.00 0.00 O +HETATM 3 C2 UNL 1 -0.951 0.380 -0.171 1.00 0.00 C +HETATM 4 C3 UNL 1 0.547 0.059 -0.006 1.00 0.00 C +HETATM 5 C4 UNL 1 1.183 0.358 1.218 1.00 0.00 C +HETATM 6 C5 UNL 1 2.538 0.089 1.414 1.00 0.00 C +HETATM 7 C6 UNL 1 3.289 -0.480 0.391 1.00 0.00 C +HETATM 8 C7 UNL 1 2.685 -0.777 -0.827 1.00 0.00 C +HETATM 9 C8 UNL 1 1.327 -0.510 -1.027 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.141 1.902 -0.288 1.00 0.00 C +HETATM 11 O2 UNL 1 -0.377 2.700 -0.815 1.00 0.00 O +HETATM 12 O3 UNL 1 -2.292 2.369 0.247 1.00 0.00 O +HETATM 13 C10 UNL 1 -1.620 -0.111 -1.472 1.00 0.00 C +HETATM 14 F1 UNL 1 -2.956 0.125 -1.487 1.00 0.00 F +HETATM 15 F2 UNL 1 -1.473 -1.453 -1.637 1.00 0.00 F +HETATM 16 F3 UNL 1 -1.109 0.464 -2.586 1.00 0.00 F +HETATM 17 H1 UNL 1 -1.034 -2.054 0.892 1.00 0.00 H +HETATM 18 H2 UNL 1 -2.736 -1.698 0.436 1.00 0.00 H +HETATM 19 H3 UNL 1 -2.241 -1.673 2.132 1.00 0.00 H +HETATM 20 H4 UNL 1 0.617 0.804 2.035 1.00 0.00 H +HETATM 21 H5 UNL 1 3.007 0.327 2.366 1.00 0.00 H +HETATM 22 H6 UNL 1 4.346 -0.687 0.541 1.00 0.00 H +HETATM 23 H7 UNL 1 3.274 -1.216 -1.629 1.00 0.00 H +HETATM 24 H8 UNL 1 0.910 -0.755 -2.001 1.00 0.00 H +HETATM 25 H9 UNL 1 -2.252 3.340 0.116 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 +CONECT 3 4 10 13 +CONECT 4 5 5 9 +CONECT 5 6 20 +CONECT 6 7 7 21 +CONECT 7 8 22 +CONECT 8 9 9 23 +CONECT 9 24 +CONECT 10 11 11 12 +CONECT 12 25 +CONECT 13 14 15 16 +END diff --git a/structures_3d/JJYKJUXBWFATTE-SECBINFHSA-N.sdf b/structures_3d/JJYKJUXBWFATTE-SECBINFHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4b4b702136738cc661556d6dabf326fcff8af97a --- /dev/null +++ b/structures_3d/JJYKJUXBWFATTE-SECBINFHSA-N.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + -1.9150 -1.4460 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6238 -0.0566 1.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9514 0.3803 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5466 0.0592 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1825 0.3578 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5382 0.0892 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2891 -0.4796 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6849 -0.7773 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3269 -0.5097 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1405 1.9015 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3775 2.7001 -0.8147 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2924 2.3690 0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6205 -0.1112 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9558 0.1245 -1.4870 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4734 -1.4534 -1.6372 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1087 0.4644 -2.5862 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0336 -2.0543 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7355 -1.6984 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2413 -1.6731 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6168 0.8038 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0066 0.3273 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3455 -0.6867 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2737 -1.2158 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9100 -0.7547 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2516 3.3397 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 3 10 1 0 + 10 11 2 0 + 10 12 1 0 + 3 13 1 0 + 13 14 1 0 + 13 15 1 0 + 13 16 1 0 + 9 4 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 5 20 1 0 + 6 21 1 0 + 7 22 1 0 + 8 23 1 0 + 9 24 1 0 + 12 25 1 0 +M END diff --git a/structures_3d/JJYKJUXBWFATTE-SECBINFHSA-N.xyz b/structures_3d/JJYKJUXBWFATTE-SECBINFHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..00c2513c7d5308d45cf675dcaa5eab6ce3c6034b --- /dev/null +++ b/structures_3d/JJYKJUXBWFATTE-SECBINFHSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C -1.914982 -1.446009 1.113153 +O -1.623828 -0.056605 1.046354 +C -0.951372 0.380300 -0.170935 +C 0.546612 0.059245 -0.006034 +C 1.182537 0.357759 1.217573 +C 2.538237 0.089193 1.414164 +C 3.289129 -0.479623 0.391188 +C 2.684914 -0.777265 -0.826933 +C 1.326941 -0.509723 -1.026733 +C -1.140505 1.901516 -0.288495 +O -0.377476 2.700124 -0.814742 +O -2.292384 2.369028 0.246796 +C -1.620485 -0.111194 -1.471725 +F -2.955841 0.124520 -1.487044 +F -1.473440 -1.453442 -1.637158 +F -1.108654 0.464415 -2.586217 +H -1.033575 -2.054312 0.891741 +H -2.735520 -1.698356 0.436249 +H -2.241315 -1.673097 2.131985 +H 0.616786 0.803796 2.035196 +H 3.006617 0.327290 2.365761 +H 4.345512 -0.686690 0.540621 +H 3.273735 -1.215816 -1.629325 +H 0.909979 -0.754715 -2.001190 +H -2.251622 3.339665 0.115752 diff --git a/structures_3d/JJYKJUXBWFATTE-VIFPVBQESA-N.pdb b/structures_3d/JJYKJUXBWFATTE-VIFPVBQESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..54314aead4018bc4c9d9e8d9b20c353f043673bc --- /dev/null +++ b/structures_3d/JJYKJUXBWFATTE-VIFPVBQESA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 -1.915 -1.446 1.113 1.00 0.00 C +HETATM 2 O1 UNL 1 -1.624 -0.057 1.046 1.00 0.00 O +HETATM 3 C2 UNL 1 -0.951 0.380 -0.171 1.00 0.00 C +HETATM 4 C3 UNL 1 0.547 0.059 -0.006 1.00 0.00 C +HETATM 5 C4 UNL 1 1.183 0.358 1.218 1.00 0.00 C +HETATM 6 C5 UNL 1 2.538 0.089 1.414 1.00 0.00 C +HETATM 7 C6 UNL 1 3.289 -0.480 0.391 1.00 0.00 C +HETATM 8 C7 UNL 1 2.685 -0.777 -0.827 1.00 0.00 C +HETATM 9 C8 UNL 1 1.327 -0.510 -1.027 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.141 1.902 -0.288 1.00 0.00 C +HETATM 11 O2 UNL 1 -0.377 2.700 -0.815 1.00 0.00 O +HETATM 12 O3 UNL 1 -2.292 2.369 0.247 1.00 0.00 O +HETATM 13 C10 UNL 1 -1.620 -0.111 -1.472 1.00 0.00 C +HETATM 14 F1 UNL 1 -2.956 0.125 -1.487 1.00 0.00 F +HETATM 15 F2 UNL 1 -1.473 -1.453 -1.637 1.00 0.00 F +HETATM 16 F3 UNL 1 -1.109 0.464 -2.586 1.00 0.00 F +HETATM 17 H1 UNL 1 -1.034 -2.054 0.892 1.00 0.00 H +HETATM 18 H2 UNL 1 -2.736 -1.698 0.436 1.00 0.00 H +HETATM 19 H3 UNL 1 -2.241 -1.673 2.132 1.00 0.00 H +HETATM 20 H4 UNL 1 0.617 0.804 2.035 1.00 0.00 H +HETATM 21 H5 UNL 1 3.007 0.327 2.366 1.00 0.00 H +HETATM 22 H6 UNL 1 4.346 -0.687 0.541 1.00 0.00 H +HETATM 23 H7 UNL 1 3.274 -1.216 -1.629 1.00 0.00 H +HETATM 24 H8 UNL 1 0.910 -0.755 -2.001 1.00 0.00 H +HETATM 25 H9 UNL 1 -2.252 3.340 0.116 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 +CONECT 3 4 10 13 +CONECT 4 5 5 9 +CONECT 5 6 20 +CONECT 6 7 7 21 +CONECT 7 8 22 +CONECT 8 9 9 23 +CONECT 9 24 +CONECT 10 11 11 12 +CONECT 12 25 +CONECT 13 14 15 16 +END diff --git a/structures_3d/JJYKJUXBWFATTE-VIFPVBQESA-N.sdf b/structures_3d/JJYKJUXBWFATTE-VIFPVBQESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4b4b702136738cc661556d6dabf326fcff8af97a --- /dev/null +++ b/structures_3d/JJYKJUXBWFATTE-VIFPVBQESA-N.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + -1.9150 -1.4460 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6238 -0.0566 1.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9514 0.3803 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5466 0.0592 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1825 0.3578 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5382 0.0892 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2891 -0.4796 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6849 -0.7773 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3269 -0.5097 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1405 1.9015 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3775 2.7001 -0.8147 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2924 2.3690 0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6205 -0.1112 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9558 0.1245 -1.4870 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4734 -1.4534 -1.6372 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1087 0.4644 -2.5862 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0336 -2.0543 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7355 -1.6984 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2413 -1.6731 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6168 0.8038 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0066 0.3273 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3455 -0.6867 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2737 -1.2158 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9100 -0.7547 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2516 3.3397 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 3 10 1 0 + 10 11 2 0 + 10 12 1 0 + 3 13 1 0 + 13 14 1 0 + 13 15 1 0 + 13 16 1 0 + 9 4 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 5 20 1 0 + 6 21 1 0 + 7 22 1 0 + 8 23 1 0 + 9 24 1 0 + 12 25 1 0 +M END diff --git a/structures_3d/JJYKJUXBWFATTE-VIFPVBQESA-N.xyz b/structures_3d/JJYKJUXBWFATTE-VIFPVBQESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..00c2513c7d5308d45cf675dcaa5eab6ce3c6034b --- /dev/null +++ b/structures_3d/JJYKJUXBWFATTE-VIFPVBQESA-N.xyz @@ -0,0 +1,27 @@ +25 + +C -1.914982 -1.446009 1.113153 +O -1.623828 -0.056605 1.046354 +C -0.951372 0.380300 -0.170935 +C 0.546612 0.059245 -0.006034 +C 1.182537 0.357759 1.217573 +C 2.538237 0.089193 1.414164 +C 3.289129 -0.479623 0.391188 +C 2.684914 -0.777265 -0.826933 +C 1.326941 -0.509723 -1.026733 +C -1.140505 1.901516 -0.288495 +O -0.377476 2.700124 -0.814742 +O -2.292384 2.369028 0.246796 +C -1.620485 -0.111194 -1.471725 +F -2.955841 0.124520 -1.487044 +F -1.473440 -1.453442 -1.637158 +F -1.108654 0.464415 -2.586217 +H -1.033575 -2.054312 0.891741 +H -2.735520 -1.698356 0.436249 +H -2.241315 -1.673097 2.131985 +H 0.616786 0.803796 2.035196 +H 3.006617 0.327290 2.365761 +H 4.345512 -0.686690 0.540621 +H 3.273735 -1.215816 -1.629325 +H 0.909979 -0.754715 -2.001190 +H -2.251622 3.339665 0.115752 diff --git a/structures_3d/JLDLVFWRWCPHLI-UHFFFAOYSA-N.pdb b/structures_3d/JLDLVFWRWCPHLI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5a418b019931bbec0af0f793e8d682bfa5248185 --- /dev/null +++ b/structures_3d/JLDLVFWRWCPHLI-UHFFFAOYSA-N.pdb @@ -0,0 +1,119 @@ +HETATM 1 O1 UNL 1 -0.697 -1.285 3.152 1.00 0.00 O +HETATM 2 C1 UNL 1 -1.611 -1.284 4.247 1.00 0.00 C +HETATM 3 C2 UNL 1 -2.997 -1.845 3.896 1.00 0.00 C +HETATM 4 O2 UNL 1 -3.569 -1.323 2.696 1.00 0.00 O +HETATM 5 C3 UNL 1 -3.816 0.081 2.730 1.00 0.00 C +HETATM 6 C4 UNL 1 -4.363 0.586 1.380 1.00 0.00 C +HETATM 7 N1 UNL 1 -3.320 0.599 0.336 1.00 0.00 N +HETATM 8 C5 UNL 1 -3.249 -0.680 -0.390 1.00 0.00 C +HETATM 9 C6 UNL 1 -1.858 -0.891 -1.001 1.00 0.00 C +HETATM 10 O3 UNL 1 -1.752 -2.204 -1.571 1.00 0.00 O +HETATM 11 C7 UNL 1 -0.433 -2.397 -2.081 1.00 0.00 C +HETATM 12 C8 UNL 1 -0.226 -3.829 -2.571 1.00 0.00 C +HETATM 13 O4 UNL 1 1.161 -4.109 -2.780 1.00 0.00 O +HETATM 14 C9 UNL 1 1.693 -3.535 -3.975 1.00 0.00 C +HETATM 15 C10 UNL 1 3.191 -3.253 -3.797 1.00 0.00 C +HETATM 16 O5 UNL 1 3.507 -2.362 -2.720 1.00 0.00 O +HETATM 17 C11 UNL 1 2.995 -1.041 -2.874 1.00 0.00 C +HETATM 18 C12 UNL 1 3.434 -0.113 -1.720 1.00 0.00 C +HETATM 19 N2 UNL 1 2.801 -0.379 -0.399 1.00 0.00 N +HETATM 20 C13 UNL 1 3.263 -1.695 0.119 1.00 0.00 C +HETATM 21 C14 UNL 1 3.257 -2.007 1.637 1.00 0.00 C +HETATM 22 O6 UNL 1 2.038 -1.817 2.349 1.00 0.00 O +HETATM 23 C15 UNL 1 0.908 -2.471 1.774 1.00 0.00 C +HETATM 24 C16 UNL 1 -0.205 -2.585 2.819 1.00 0.00 C +HETATM 25 C17 UNL 1 3.043 0.730 0.547 1.00 0.00 C +HETATM 26 C18 UNL 1 2.342 2.057 0.180 1.00 0.00 C +HETATM 27 O7 UNL 1 2.564 3.001 1.236 1.00 0.00 O +HETATM 28 C19 UNL 1 2.282 4.352 0.864 1.00 0.00 C +HETATM 29 C20 UNL 1 0.793 4.657 0.669 1.00 0.00 C +HETATM 30 O8 UNL 1 0.371 4.250 -0.638 1.00 0.00 O +HETATM 31 C21 UNL 1 -0.593 5.123 -1.237 1.00 0.00 C +HETATM 32 C22 UNL 1 -1.956 5.164 -0.533 1.00 0.00 C +HETATM 33 O9 UNL 1 -2.781 4.054 -0.898 1.00 0.00 O +HETATM 34 C23 UNL 1 -2.600 2.926 -0.039 1.00 0.00 C +HETATM 35 C24 UNL 1 -3.442 1.754 -0.564 1.00 0.00 C +HETATM 36 H1 UNL 1 -1.183 -1.828 5.097 1.00 0.00 H +HETATM 37 H2 UNL 1 -1.707 -0.242 4.567 1.00 0.00 H +HETATM 38 H3 UNL 1 -3.692 -1.685 4.728 1.00 0.00 H +HETATM 39 H4 UNL 1 -2.921 -2.927 3.749 1.00 0.00 H +HETATM 40 H5 UNL 1 -2.903 0.635 2.969 1.00 0.00 H +HETATM 41 H6 UNL 1 -4.557 0.284 3.513 1.00 0.00 H +HETATM 42 H7 UNL 1 -5.229 -0.007 1.061 1.00 0.00 H +HETATM 43 H8 UNL 1 -4.723 1.607 1.560 1.00 0.00 H +HETATM 44 H9 UNL 1 -4.024 -0.747 -1.165 1.00 0.00 H +HETATM 45 H10 UNL 1 -3.435 -1.530 0.276 1.00 0.00 H +HETATM 46 H11 UNL 1 -1.660 -0.152 -1.785 1.00 0.00 H +HETATM 47 H12 UNL 1 -1.100 -0.777 -0.217 1.00 0.00 H +HETATM 48 H13 UNL 1 -0.277 -1.693 -2.905 1.00 0.00 H +HETATM 49 H14 UNL 1 0.308 -2.175 -1.307 1.00 0.00 H +HETATM 50 H15 UNL 1 -0.805 -4.032 -3.479 1.00 0.00 H +HETATM 51 H16 UNL 1 -0.587 -4.527 -1.807 1.00 0.00 H +HETATM 52 H17 UNL 1 1.166 -2.618 -4.252 1.00 0.00 H +HETATM 53 H18 UNL 1 1.549 -4.255 -4.787 1.00 0.00 H +HETATM 54 H19 UNL 1 3.618 -2.858 -4.726 1.00 0.00 H +HETATM 55 H20 UNL 1 3.704 -4.193 -3.570 1.00 0.00 H +HETATM 56 H21 UNL 1 3.374 -0.629 -3.817 1.00 0.00 H +HETATM 57 H22 UNL 1 1.905 -1.049 -2.921 1.00 0.00 H +HETATM 58 H23 UNL 1 4.528 -0.139 -1.623 1.00 0.00 H +HETATM 59 H24 UNL 1 3.167 0.894 -2.052 1.00 0.00 H +HETATM 60 H25 UNL 1 4.299 -1.872 -0.200 1.00 0.00 H +HETATM 61 H26 UNL 1 2.646 -2.459 -0.367 1.00 0.00 H +HETATM 62 H27 UNL 1 3.569 -3.049 1.782 1.00 0.00 H +HETATM 63 H28 UNL 1 4.016 -1.393 2.136 1.00 0.00 H +HETATM 64 H29 UNL 1 1.187 -3.475 1.435 1.00 0.00 H +HETATM 65 H30 UNL 1 0.562 -1.874 0.929 1.00 0.00 H +HETATM 66 H31 UNL 1 -1.022 -3.187 2.411 1.00 0.00 H +HETATM 67 H32 UNL 1 0.190 -3.063 3.722 1.00 0.00 H +HETATM 68 H33 UNL 1 4.119 0.905 0.677 1.00 0.00 H +HETATM 69 H34 UNL 1 2.660 0.473 1.540 1.00 0.00 H +HETATM 70 H35 UNL 1 2.743 2.464 -0.752 1.00 0.00 H +HETATM 71 H36 UNL 1 1.265 1.889 0.072 1.00 0.00 H +HETATM 72 H37 UNL 1 2.651 4.966 1.693 1.00 0.00 H +HETATM 73 H38 UNL 1 2.864 4.615 -0.027 1.00 0.00 H +HETATM 74 H39 UNL 1 0.645 5.736 0.792 1.00 0.00 H +HETATM 75 H40 UNL 1 0.187 4.121 1.407 1.00 0.00 H +HETATM 76 H41 UNL 1 -0.162 6.130 -1.282 1.00 0.00 H +HETATM 77 H42 UNL 1 -0.726 4.777 -2.267 1.00 0.00 H +HETATM 78 H43 UNL 1 -2.489 6.055 -0.884 1.00 0.00 H +HETATM 79 H44 UNL 1 -1.870 5.240 0.556 1.00 0.00 H +HETATM 80 H45 UNL 1 -2.912 3.201 0.976 1.00 0.00 H +HETATM 81 H46 UNL 1 -1.544 2.636 -0.018 1.00 0.00 H +HETATM 82 H47 UNL 1 -3.080 1.528 -1.574 1.00 0.00 H +HETATM 83 H48 UNL 1 -4.488 2.054 -0.708 1.00 0.00 H +CONECT 1 2 24 +CONECT 2 3 36 37 +CONECT 3 4 38 39 +CONECT 4 5 +CONECT 5 6 40 41 +CONECT 6 7 42 43 +CONECT 7 8 35 +CONECT 8 9 44 45 +CONECT 9 10 46 47 +CONECT 10 11 +CONECT 11 12 48 49 +CONECT 12 13 50 51 +CONECT 13 14 +CONECT 14 15 52 53 +CONECT 15 16 54 55 +CONECT 16 17 +CONECT 17 18 56 57 +CONECT 18 19 58 59 +CONECT 19 20 25 +CONECT 20 21 60 61 +CONECT 21 22 62 63 +CONECT 22 23 +CONECT 23 24 64 65 +CONECT 24 66 67 +CONECT 25 26 68 69 +CONECT 26 27 70 71 +CONECT 27 28 +CONECT 28 29 72 73 +CONECT 29 30 74 75 +CONECT 30 31 +CONECT 31 32 76 77 +CONECT 32 33 78 79 +CONECT 33 34 +CONECT 34 35 80 81 +CONECT 35 82 83 +END diff --git a/structures_3d/JLDLVFWRWCPHLI-UHFFFAOYSA-N.sdf b/structures_3d/JLDLVFWRWCPHLI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c163a2b4d83f11a957a061cdbbe18e88d9c648a2 --- /dev/null +++ b/structures_3d/JLDLVFWRWCPHLI-UHFFFAOYSA-N.sdf @@ -0,0 +1,172 @@ + + RDKit 3D + + 83 84 0 0 0 0 0 0 0 0999 V2000 + -0.6973 -1.2855 3.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6110 -1.2840 4.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9969 -1.8449 3.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5689 -1.3231 2.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8161 0.0809 2.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3627 0.5860 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3201 0.5990 0.3359 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2494 -0.6805 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8580 -0.8908 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7523 -2.2040 -1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4332 -2.3974 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2263 -3.8293 -2.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1609 -4.1092 -2.7797 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6931 -3.5350 -3.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1910 -3.2530 -3.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5073 -2.3623 -2.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9949 -1.0409 -2.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4345 -0.1134 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8009 -0.3792 -0.3988 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2628 -1.6948 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2571 -2.0070 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0381 -1.8165 2.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9076 -2.4713 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2050 -2.5849 2.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0425 0.7299 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3420 2.0570 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5637 3.0006 1.2357 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2822 4.3521 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7928 4.6568 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3712 4.2502 -0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5929 5.1233 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9558 5.1643 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7811 4.0539 -0.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5999 2.9261 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4421 1.7536 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1831 -1.8284 5.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 -0.2419 4.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6921 -1.6848 4.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9212 -2.9271 3.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9027 0.6350 2.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5565 0.2836 3.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2288 -0.0066 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7226 1.6070 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0241 -0.7470 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4347 -1.5305 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6598 -0.1517 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1002 -0.7765 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2769 -1.6931 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3076 -2.1749 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8052 -4.0322 -3.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5872 -4.5271 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1661 -2.6183 -4.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5493 -4.2554 -4.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6181 -2.8580 -4.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7044 -4.1934 -3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3741 -0.6286 -3.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9049 -1.0489 -2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5278 -0.1393 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1672 0.8940 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2987 -1.8718 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6458 -2.4588 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5694 -3.0488 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0157 -1.3934 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1870 -3.4750 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5622 -1.8744 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0223 -3.1874 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1897 -3.0633 3.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1185 0.9054 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6604 0.4730 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7433 2.4637 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2652 1.8885 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6508 4.9661 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8643 4.6154 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6447 5.7358 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1872 4.1214 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1623 6.1303 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7263 4.7766 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4887 6.0545 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8696 5.2404 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9121 3.2012 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5443 2.6355 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0796 1.5284 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4882 2.0540 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 19 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 24 1 1 0 + 35 7 1 0 + 2 36 1 0 + 2 37 1 0 + 3 38 1 0 + 3 39 1 0 + 5 40 1 0 + 5 41 1 0 + 6 42 1 0 + 6 43 1 0 + 8 44 1 0 + 8 45 1 0 + 9 46 1 0 + 9 47 1 0 + 11 48 1 0 + 11 49 1 0 + 12 50 1 0 + 12 51 1 0 + 14 52 1 0 + 14 53 1 0 + 15 54 1 0 + 15 55 1 0 + 17 56 1 0 + 17 57 1 0 + 18 58 1 0 + 18 59 1 0 + 20 60 1 0 + 20 61 1 0 + 21 62 1 0 + 21 63 1 0 + 23 64 1 0 + 23 65 1 0 + 24 66 1 0 + 24 67 1 0 + 25 68 1 0 + 25 69 1 0 + 26 70 1 0 + 26 71 1 0 + 28 72 1 0 + 28 73 1 0 + 29 74 1 0 + 29 75 1 0 + 31 76 1 0 + 31 77 1 0 + 32 78 1 0 + 32 79 1 0 + 34 80 1 0 + 34 81 1 0 + 35 82 1 0 + 35 83 1 0 +M END diff --git a/structures_3d/JLDLVFWRWCPHLI-UHFFFAOYSA-N.xyz b/structures_3d/JLDLVFWRWCPHLI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ad1ed7a1362d223dd4cfe3fe9858a23aff0ac18d --- /dev/null +++ b/structures_3d/JLDLVFWRWCPHLI-UHFFFAOYSA-N.xyz @@ -0,0 +1,85 @@ +83 + +O -0.697347 -1.285466 3.151907 +C -1.611047 -1.284048 4.246869 +C -2.996879 -1.844895 3.895857 +O -3.568851 -1.323092 2.695557 +C -3.816104 0.080881 2.730084 +C -4.362668 0.586032 1.379821 +N -3.320062 0.598979 0.335932 +C -3.249384 -0.680472 -0.389792 +C -1.857998 -0.890791 -1.000723 +O -1.752281 -2.204020 -1.571461 +C -0.433219 -2.397408 -2.081266 +C -0.226334 -3.829279 -2.570521 +O 1.160869 -4.109228 -2.779736 +C 1.693073 -3.535018 -3.974551 +C 3.190999 -3.252963 -3.797171 +O 3.507292 -2.362284 -2.719538 +C 2.994889 -1.040919 -2.874355 +C 3.434472 -0.113443 -1.719955 +N 2.800949 -0.379236 -0.398810 +C 3.262750 -1.694811 0.119171 +C 3.257138 -2.007000 1.637098 +O 2.038063 -1.816544 2.349244 +C 0.907555 -2.471318 1.774179 +C -0.204979 -2.584908 2.818899 +C 3.042549 0.729853 0.547079 +C 2.341997 2.056963 0.180500 +O 2.563728 3.000647 1.235729 +C 2.282222 4.352106 0.864327 +C 0.792789 4.656831 0.668970 +O 0.371220 4.250221 -0.638371 +C -0.592948 5.123340 -1.237060 +C -1.955825 5.164311 -0.533121 +O -2.781149 4.053866 -0.897972 +C -2.599856 2.926117 -0.038780 +C -3.442084 1.753555 -0.563575 +H -1.183099 -1.828374 5.096872 +H -1.707368 -0.241919 4.567236 +H -3.692051 -1.684802 4.727861 +H -2.921237 -2.927090 3.748874 +H -2.902669 0.635042 2.969244 +H -4.556549 0.283554 3.512701 +H -5.228811 -0.006596 1.060756 +H -4.722606 1.606990 1.560433 +H -4.024087 -0.747028 -1.164564 +H -3.434736 -1.530469 0.275538 +H -1.659761 -0.151673 -1.785015 +H -1.100238 -0.776512 -0.217212 +H -0.276867 -1.693071 -2.904620 +H 0.307589 -2.174919 -1.307207 +H -0.805245 -4.032160 -3.479265 +H -0.587182 -4.527090 -1.807005 +H 1.166124 -2.618293 -4.251632 +H 1.549331 -4.255430 -4.787039 +H 3.618061 -2.858040 -4.725588 +H 3.704357 -4.193374 -3.569559 +H 3.374082 -0.628557 -3.817023 +H 1.904888 -1.048851 -2.921006 +H 4.527800 -0.139278 -1.623321 +H 3.167231 0.894012 -2.052410 +H 4.298700 -1.871843 -0.200118 +H 2.645769 -2.458793 -0.366930 +H 3.569430 -3.048838 1.781795 +H 4.015721 -1.393439 2.136240 +H 1.187014 -3.474974 1.435272 +H 0.562156 -1.874364 0.928894 +H -1.022275 -3.187374 2.410645 +H 0.189711 -3.063297 3.722366 +H 4.118538 0.905356 0.677479 +H 2.660380 0.472967 1.540418 +H 2.743260 2.463741 -0.752135 +H 1.265246 1.888540 0.071907 +H 2.650780 4.966089 1.693149 +H 2.864261 4.615356 -0.026707 +H 0.644652 5.735812 0.791690 +H 0.187245 4.121434 1.407088 +H -0.162325 6.130336 -1.282018 +H -0.726282 4.776626 -2.267386 +H -2.488746 6.054540 -0.884196 +H -1.869571 5.240382 0.555882 +H -2.912067 3.201169 0.975507 +H -1.544257 2.635546 -0.017958 +H -3.079622 1.528369 -1.574281 +H -4.488216 2.054032 -0.708115 diff --git a/structures_3d/JLSKPBDKNIXMBS-VIFPVBQESA-N.pdb b/structures_3d/JLSKPBDKNIXMBS-VIFPVBQESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1329593c61ed54a0229b5057de05702afde9f8df --- /dev/null +++ b/structures_3d/JLSKPBDKNIXMBS-VIFPVBQESA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 -1.993 2.527 0.922 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.836 1.799 1.756 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.836 0.402 1.736 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.954 -0.236 0.854 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.085 0.462 0.015 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.116 1.873 0.047 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.325 -0.509 -0.722 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.802 -1.750 -0.345 1.00 0.00 C +HETATM 9 N1 UNL 1 -1.760 -1.575 0.615 1.00 0.00 N +HETATM 10 C9 UNL 1 0.752 -0.228 -1.731 1.00 0.00 C +HETATM 11 C10 UNL 1 2.169 -0.700 -1.354 1.00 0.00 C +HETATM 12 C11 UNL 1 2.607 -0.357 0.090 1.00 0.00 C +HETATM 13 O1 UNL 1 3.154 -1.170 0.835 1.00 0.00 O +HETATM 14 N2 UNL 1 2.452 0.935 0.501 1.00 0.00 N +HETATM 15 N3 UNL 1 2.348 -2.159 -1.581 1.00 0.00 N +HETATM 16 H1 UNL 1 -2.019 3.614 0.945 1.00 0.00 H +HETATM 17 H2 UNL 1 -3.512 2.323 2.428 1.00 0.00 H +HETATM 18 H3 UNL 1 -3.502 -0.164 2.379 1.00 0.00 H +HETATM 19 H4 UNL 1 -0.480 2.460 -0.608 1.00 0.00 H +HETATM 20 H5 UNL 1 -0.538 -2.746 -0.676 1.00 0.00 H +HETATM 21 H6 UNL 1 -2.267 -2.319 1.074 1.00 0.00 H +HETATM 22 H7 UNL 1 0.791 0.852 -1.919 1.00 0.00 H +HETATM 23 H8 UNL 1 0.459 -0.674 -2.691 1.00 0.00 H +HETATM 24 H9 UNL 1 2.881 -0.199 -2.022 1.00 0.00 H +HETATM 25 H10 UNL 1 2.655 1.080 1.483 1.00 0.00 H +HETATM 26 H11 UNL 1 1.688 1.487 0.138 1.00 0.00 H +HETATM 27 H12 UNL 1 3.299 -2.389 -1.279 1.00 0.00 H +HETATM 28 H13 UNL 1 1.770 -2.641 -0.889 1.00 0.00 H +CONECT 1 2 2 6 16 +CONECT 2 3 17 +CONECT 3 4 4 18 +CONECT 4 5 9 +CONECT 5 6 6 7 +CONECT 6 19 +CONECT 7 8 8 10 +CONECT 8 9 20 +CONECT 9 21 +CONECT 10 11 22 23 +CONECT 11 12 15 24 +CONECT 12 13 13 14 +CONECT 14 25 26 +CONECT 15 27 28 +END diff --git a/structures_3d/JLSKPBDKNIXMBS-VIFPVBQESA-N.sdf b/structures_3d/JLSKPBDKNIXMBS-VIFPVBQESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2da5f47bc148da10bac4972adff7a5d3008242e2 --- /dev/null +++ b/structures_3d/JLSKPBDKNIXMBS-VIFPVBQESA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + -1.9928 2.5268 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8362 1.7986 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8357 0.4016 1.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9545 -0.2355 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0846 0.4621 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1164 1.8732 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3247 -0.5087 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8015 -1.7496 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7600 -1.5748 0.6149 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7524 -0.2283 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1691 -0.7000 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6068 -0.3570 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1540 -1.1698 0.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4521 0.9349 0.5006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3475 -2.1586 -1.5813 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0190 3.6136 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5123 2.3229 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5018 -0.1636 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4800 2.4598 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5380 -2.7457 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2675 -2.3185 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7912 0.8523 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4586 -0.6742 -2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8811 -0.1987 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6551 1.0799 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6876 1.4866 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2993 -2.3887 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7701 -2.6407 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 11 15 1 0 + 6 1 1 0 + 9 4 1 0 + 1 16 1 0 + 2 17 1 0 + 3 18 1 0 + 6 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 + 10 23 1 0 + 11 24 1 0 + 14 25 1 0 + 14 26 1 0 + 15 27 1 0 + 15 28 1 0 +M END diff --git a/structures_3d/JLSKPBDKNIXMBS-VIFPVBQESA-N.xyz b/structures_3d/JLSKPBDKNIXMBS-VIFPVBQESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7c4c8087d0174930e893575396c9ab062fc719cd --- /dev/null +++ b/structures_3d/JLSKPBDKNIXMBS-VIFPVBQESA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -1.992754 2.526795 0.921978 +C -2.836244 1.798649 1.756028 +C -2.835711 0.401623 1.735509 +C -1.954458 -0.235503 0.853559 +C -1.084626 0.462124 0.014868 +C -1.116383 1.873223 0.047400 +C -0.324715 -0.508687 -0.722211 +C -0.801521 -1.749622 -0.345458 +N -1.759993 -1.574787 0.614913 +C 0.752434 -0.228293 -1.730835 +C 2.169122 -0.699968 -1.353827 +C 2.606781 -0.356955 0.090064 +O 3.154032 -1.169761 0.835147 +N 2.452099 0.934941 0.500558 +N 2.347510 -2.158618 -1.581306 +H -2.019040 3.613577 0.944714 +H -3.512328 2.322882 2.427782 +H -3.501805 -0.163628 2.379316 +H -0.480011 2.459791 -0.607755 +H -0.537960 -2.745684 -0.675983 +H -2.267500 -2.318546 1.073846 +H 0.791228 0.852256 -1.918822 +H 0.458573 -0.674160 -2.690810 +H 2.881101 -0.198749 -2.021570 +H 2.655137 1.079915 1.482660 +H 1.687621 1.486564 0.137638 +H 3.299293 -2.388729 -1.278693 +H 1.770118 -2.640650 -0.888708 diff --git a/structures_3d/JLVVSXFLKOJNIY-UHFFFAOYSA-N.pdb b/structures_3d/JLVVSXFLKOJNIY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..baa3e4a08e2277219c2d9208cb95d9b89b75942b --- /dev/null +++ b/structures_3d/JLVVSXFLKOJNIY-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 MG1 UNL 1 0.000 0.000 0.000 1.00 0.00 MG2+ +END diff --git a/structures_3d/JLVVSXFLKOJNIY-UHFFFAOYSA-N.sdf b/structures_3d/JLVVSXFLKOJNIY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..47c7128acf0afc94b66a40721a3b7eec430c5526 --- /dev/null +++ b/structures_3d/JLVVSXFLKOJNIY-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Mg 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 2 +M END diff --git a/structures_3d/JLVVSXFLKOJNIY-UHFFFAOYSA-N.xyz b/structures_3d/JLVVSXFLKOJNIY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8728859b1c255d4801011043cedb71685be7cb7a --- /dev/null +++ b/structures_3d/JLVVSXFLKOJNIY-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Mg 0.000000 0.000000 0.000000 diff --git a/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-N.pdb b/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..28f86380f841841c724e1b5ba056d7fb34a2a43b --- /dev/null +++ b/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 1.459 0.354 0.043 1.00 0.00 C +HETATM 2 C2 UNL 1 1.013 -1.105 -0.103 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.462 -1.206 0.310 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.333 -0.337 -0.606 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.886 1.123 -0.460 1.00 0.00 C +HETATM 6 C6 UNL 1 0.268 1.180 0.549 1.00 0.00 C +HETATM 7 N1 UNL 1 -0.209 0.547 1.805 1.00 0.00 N +HETATM 8 N2 UNL 1 -0.576 -0.655 1.685 1.00 0.00 N +HETATM 9 H1 UNL 1 1.823 0.741 -0.915 1.00 0.00 H +HETATM 10 H2 UNL 1 2.291 0.414 0.755 1.00 0.00 H +HETATM 11 H3 UNL 1 1.631 -1.744 0.539 1.00 0.00 H +HETATM 12 H4 UNL 1 1.153 -1.448 -1.134 1.00 0.00 H +HETATM 13 H5 UNL 1 -0.800 -2.247 0.298 1.00 0.00 H +HETATM 14 H6 UNL 1 -2.388 -0.428 -0.324 1.00 0.00 H +HETATM 15 H7 UNL 1 -1.246 -0.662 -1.649 1.00 0.00 H +HETATM 16 H8 UNL 1 -0.576 1.527 -1.430 1.00 0.00 H +HETATM 17 H9 UNL 1 -1.728 1.730 -0.108 1.00 0.00 H +HETATM 18 H10 UNL 1 0.565 2.214 0.744 1.00 0.00 H +CONECT 1 2 6 9 10 +CONECT 2 3 11 12 +CONECT 3 4 8 13 +CONECT 4 5 14 15 +CONECT 5 6 16 17 +CONECT 6 7 18 +CONECT 7 8 8 +END diff --git a/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-N.sdf b/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a820674efc71e6a205a3c0240f18cd1515ea1d58 --- /dev/null +++ b/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-N.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 1.4595 0.3545 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0127 -1.1052 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4617 -1.2063 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3329 -0.3370 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8861 1.1227 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2685 1.1795 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2085 0.5466 1.8048 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5763 -0.6551 1.6848 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8231 0.7415 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2914 0.4141 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6309 -1.7439 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1531 -1.4475 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7999 -2.2469 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3885 -0.4275 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2463 -0.6617 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5764 1.5273 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7280 1.7305 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5654 2.2144 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 6 1 1 0 + 8 3 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 +M END diff --git a/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-N.xyz b/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a7ed1111b7bac3d404b0a0be12ce5a00f249194f --- /dev/null +++ b/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-N.xyz @@ -0,0 +1,20 @@ +18 + +C 1.459463 0.354491 0.043326 +C 1.012726 -1.105190 -0.102534 +C -0.461704 -1.206265 0.310376 +C -1.332875 -0.336988 -0.606179 +C -0.886140 1.122693 -0.460316 +C 0.268477 1.179549 0.548784 +N -0.208525 0.546571 1.804833 +N -0.576294 -0.655083 1.684754 +H 1.823062 0.741455 -0.915234 +H 2.291411 0.414111 0.755098 +H 1.630945 -1.743910 0.539458 +H 1.153116 -1.447550 -1.133971 +H -0.799947 -2.246855 0.298466 +H -2.388458 -0.427529 -0.323586 +H -1.246318 -0.661714 -1.649177 +H -0.576377 1.527291 -1.430434 +H -1.727995 1.730493 -0.107937 +H 0.565433 2.214430 0.744274 diff --git a/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-O.pdb b/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..53ee158c70f9ee00cc1984ff08d8f3e23232bc8e --- /dev/null +++ b/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-O.pdb @@ -0,0 +1,28 @@ +HETATM 1 C1 UNL 1 -0.749 -1.003 -0.166 1.00 0.00 C +HETATM 2 N1 UNL 1 -0.794 -0.815 1.311 1.00 0.00 N1+ +HETATM 3 N2 UNL 1 -0.075 0.206 1.827 1.00 0.00 N +HETATM 4 C2 UNL 1 0.639 0.957 0.752 1.00 0.00 C +HETATM 5 C3 UNL 1 -0.419 1.492 -0.230 1.00 0.00 C +HETATM 6 C4 UNL 1 -1.255 0.315 -0.770 1.00 0.00 C +HETATM 7 C5 UNL 1 1.566 -0.034 0.024 1.00 0.00 C +HETATM 8 C6 UNL 1 0.731 -1.212 -0.516 1.00 0.00 C +HETATM 9 H1 UNL 1 -1.374 -1.860 -0.429 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.337 -1.419 1.935 1.00 0.00 H +HETATM 11 H3 UNL 1 1.213 1.777 1.195 1.00 0.00 H +HETATM 12 H4 UNL 1 -1.079 2.205 0.278 1.00 0.00 H +HETATM 13 H5 UNL 1 0.059 2.027 -1.058 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.192 0.282 -1.864 1.00 0.00 H +HETATM 15 H7 UNL 1 -2.312 0.474 -0.519 1.00 0.00 H +HETATM 16 H8 UNL 1 2.092 0.464 -0.799 1.00 0.00 H +HETATM 17 H9 UNL 1 2.329 -0.414 0.714 1.00 0.00 H +HETATM 18 H10 UNL 1 0.858 -1.293 -1.602 1.00 0.00 H +HETATM 19 H11 UNL 1 1.101 -2.149 -0.083 1.00 0.00 H +CONECT 1 2 6 8 9 +CONECT 2 3 3 10 +CONECT 3 4 +CONECT 4 5 7 11 +CONECT 5 6 12 13 +CONECT 6 14 15 +CONECT 7 8 16 17 +CONECT 8 18 19 +END diff --git a/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-O.sdf b/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2abca4efd37689a8883303ee035e77d48653ed3d --- /dev/null +++ b/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-O.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.7495 -1.0029 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7940 -0.8153 1.3109 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0752 0.2059 1.8271 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6394 0.9572 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4193 1.4917 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2555 0.3147 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5659 -0.0338 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7307 -1.2115 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3744 -1.8599 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3373 -1.4186 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2129 1.7772 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0792 2.2053 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0590 2.0265 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1919 0.2817 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3119 0.4736 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0921 0.4642 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3291 -0.4137 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8576 -1.2932 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1013 -2.1492 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 6 1 1 0 + 8 1 1 0 + 1 9 1 0 + 2 10 1 0 + 4 11 1 0 + 5 12 1 0 + 5 13 1 0 + 6 14 1 0 + 6 15 1 0 + 7 16 1 0 + 7 17 1 0 + 8 18 1 0 + 8 19 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-O.xyz b/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ac9f49952692effefe586c2d26fea1d154958307 --- /dev/null +++ b/structures_3d/JOHCCHGNXMXHPU-UHFFFAOYSA-O.xyz @@ -0,0 +1,21 @@ +19 + +C -0.749483 -1.002866 -0.165535 +N -0.793972 -0.815276 1.310854 +N -0.075218 0.205924 1.827131 +C 0.639449 0.957193 0.752050 +C -0.419311 1.491734 -0.229741 +C -1.255461 0.314714 -0.770160 +C 1.565929 -0.033793 0.023908 +C 0.730708 -1.211521 -0.516388 +H -1.374376 -1.859949 -0.429383 +H -1.337340 -1.418586 1.935205 +H 1.212922 1.777157 1.195241 +H -1.079161 2.205278 0.278310 +H 0.059014 2.026527 -1.058275 +H -1.191913 0.281743 -1.864184 +H -2.311924 0.473622 -0.519037 +H 2.092142 0.464199 -0.798510 +H 2.329085 -0.413737 0.713758 +H 0.857633 -1.293175 -1.602315 +H 1.101275 -2.149188 -0.082927 diff --git a/structures_3d/JOXNRESHSOXCPN-UHFFFAOYSA-N.pdb b/structures_3d/JOXNRESHSOXCPN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e23884983fabaecb7ad7a6d2d38b1d196edd51f --- /dev/null +++ b/structures_3d/JOXNRESHSOXCPN-UHFFFAOYSA-N.pdb @@ -0,0 +1,127 @@ +HETATM 1 C1 UNL 1 -7.360 -0.065 -1.713 1.00 0.00 C +HETATM 2 N1 UNL 1 -8.587 -0.067 -0.809 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -9.061 -1.500 -0.619 1.00 0.00 C +HETATM 4 C3 UNL 1 -8.253 0.616 0.551 1.00 0.00 C +HETATM 5 C4 UNL 1 -7.303 -0.148 1.504 1.00 0.00 C +HETATM 6 N2 UNL 1 -5.877 -0.144 1.173 1.00 0.00 N +HETATM 7 C5 UNL 1 -5.252 -1.360 0.928 1.00 0.00 C +HETATM 8 O1 UNL 1 -5.876 -2.400 0.736 1.00 0.00 O +HETATM 9 C6 UNL 1 -3.772 -1.357 0.849 1.00 0.00 C +HETATM 10 C7 UNL 1 -3.052 -0.164 0.936 1.00 0.00 C +HETATM 11 C8 UNL 1 -3.733 1.043 1.102 1.00 0.00 C +HETATM 12 C9 UNL 1 -3.032 2.240 1.173 1.00 0.00 C +HETATM 13 C10 UNL 1 -1.642 2.233 1.084 1.00 0.00 C +HETATM 14 C11 UNL 1 -0.892 1.042 0.930 1.00 0.00 C +HETATM 15 C12 UNL 1 -1.619 -0.177 0.856 1.00 0.00 C +HETATM 16 C13 UNL 1 -0.927 -1.410 0.709 1.00 0.00 C +HETATM 17 C14 UNL 1 -1.715 -2.585 0.625 1.00 0.00 C +HETATM 18 C15 UNL 1 -3.107 -2.565 0.689 1.00 0.00 C +HETATM 19 C16 UNL 1 0.506 -1.427 0.658 1.00 0.00 C +HETATM 20 C17 UNL 1 1.232 -0.207 0.734 1.00 0.00 C +HETATM 21 C18 UNL 1 0.540 1.029 0.855 1.00 0.00 C +HETATM 22 C19 UNL 1 1.325 2.209 0.898 1.00 0.00 C +HETATM 23 C20 UNL 1 2.717 2.190 0.836 1.00 0.00 C +HETATM 24 C21 UNL 1 3.381 0.976 0.739 1.00 0.00 C +HETATM 25 C22 UNL 1 2.665 -0.223 0.688 1.00 0.00 C +HETATM 26 C23 UNL 1 3.351 -1.435 0.580 1.00 0.00 C +HETATM 27 C24 UNL 1 2.653 -2.633 0.499 1.00 0.00 C +HETATM 28 C25 UNL 1 1.261 -2.621 0.537 1.00 0.00 C +HETATM 29 C26 UNL 1 4.832 -1.465 0.559 1.00 0.00 C +HETATM 30 O2 UNL 1 5.438 -2.501 0.301 1.00 0.00 O +HETATM 31 N3 UNL 1 5.486 -0.263 0.790 1.00 0.00 N +HETATM 32 C27 UNL 1 4.861 0.972 0.691 1.00 0.00 C +HETATM 33 O3 UNL 1 5.490 2.013 0.526 1.00 0.00 O +HETATM 34 C28 UNL 1 6.947 -0.278 0.825 1.00 0.00 C +HETATM 35 C29 UNL 1 7.556 -0.262 -0.591 1.00 0.00 C +HETATM 36 N4 UNL 1 9.107 -0.108 -0.637 1.00 0.00 N1+ +HETATM 37 C30 UNL 1 9.774 -1.204 0.188 1.00 0.00 C +HETATM 38 C31 UNL 1 9.520 -0.276 -2.103 1.00 0.00 C +HETATM 39 C32 UNL 1 9.494 1.300 -0.126 1.00 0.00 C +HETATM 40 C33 UNL 1 10.979 1.665 -0.283 1.00 0.00 C +HETATM 41 O4 UNL 1 11.209 2.906 0.369 1.00 0.00 O +HETATM 42 C34 UNL 1 -5.207 1.073 1.233 1.00 0.00 C +HETATM 43 O5 UNL 1 -5.794 2.142 1.368 1.00 0.00 O +HETATM 44 C35 UNL 1 -9.682 0.786 -1.542 1.00 0.00 C +HETATM 45 C36 UNL 1 -11.131 0.576 -1.059 1.00 0.00 C +HETATM 46 O6 UNL 1 -11.285 0.862 0.323 1.00 0.00 O +HETATM 47 H1 UNL 1 -7.651 -0.454 -2.693 1.00 0.00 H +HETATM 48 H2 UNL 1 -6.994 0.962 -1.803 1.00 0.00 H +HETATM 49 H3 UNL 1 -6.595 -0.713 -1.290 1.00 0.00 H +HETATM 50 H4 UNL 1 -9.476 -1.853 -1.568 1.00 0.00 H +HETATM 51 H5 UNL 1 -8.210 -2.125 -0.337 1.00 0.00 H +HETATM 52 H6 UNL 1 -9.819 -1.520 0.168 1.00 0.00 H +HETATM 53 H7 UNL 1 -9.196 0.724 1.087 1.00 0.00 H +HETATM 54 H8 UNL 1 -7.889 1.619 0.311 1.00 0.00 H +HETATM 55 H9 UNL 1 -7.380 0.343 2.484 1.00 0.00 H +HETATM 56 H10 UNL 1 -7.662 -1.169 1.666 1.00 0.00 H +HETATM 57 H11 UNL 1 -3.552 3.188 1.308 1.00 0.00 H +HETATM 58 H12 UNL 1 -1.159 3.205 1.156 1.00 0.00 H +HETATM 59 H13 UNL 1 -1.260 -3.566 0.507 1.00 0.00 H +HETATM 60 H14 UNL 1 -3.657 -3.503 0.623 1.00 0.00 H +HETATM 61 H15 UNL 1 0.869 3.193 0.980 1.00 0.00 H +HETATM 62 H16 UNL 1 3.269 3.128 0.875 1.00 0.00 H +HETATM 63 H17 UNL 1 3.180 -3.582 0.414 1.00 0.00 H +HETATM 64 H18 UNL 1 0.778 -3.594 0.476 1.00 0.00 H +HETATM 65 H19 UNL 1 7.282 0.585 1.408 1.00 0.00 H +HETATM 66 H20 UNL 1 7.269 -1.177 1.363 1.00 0.00 H +HETATM 67 H21 UNL 1 7.319 -1.199 -1.109 1.00 0.00 H +HETATM 68 H22 UNL 1 7.144 0.561 -1.188 1.00 0.00 H +HETATM 69 H23 UNL 1 9.600 -1.001 1.249 1.00 0.00 H +HETATM 70 H24 UNL 1 9.338 -2.166 -0.102 1.00 0.00 H +HETATM 71 H25 UNL 1 10.846 -1.201 -0.024 1.00 0.00 H +HETATM 72 H26 UNL 1 9.073 0.538 -2.683 1.00 0.00 H +HETATM 73 H27 UNL 1 9.155 -1.246 -2.456 1.00 0.00 H +HETATM 74 H28 UNL 1 10.611 -0.248 -2.172 1.00 0.00 H +HETATM 75 H29 UNL 1 9.218 1.353 0.934 1.00 0.00 H +HETATM 76 H30 UNL 1 8.874 2.027 -0.667 1.00 0.00 H +HETATM 77 H31 UNL 1 11.628 0.918 0.181 1.00 0.00 H +HETATM 78 H32 UNL 1 11.252 1.777 -1.337 1.00 0.00 H +HETATM 79 H33 UNL 1 12.138 3.165 0.220 1.00 0.00 H +HETATM 80 H34 UNL 1 -9.629 0.524 -2.606 1.00 0.00 H +HETATM 81 H35 UNL 1 -9.384 1.833 -1.424 1.00 0.00 H +HETATM 82 H36 UNL 1 -11.788 1.248 -1.621 1.00 0.00 H +HETATM 83 H37 UNL 1 -11.467 -0.449 -1.244 1.00 0.00 H +HETATM 84 H38 UNL 1 -12.241 0.847 0.523 1.00 0.00 H +CONECT 1 2 47 48 49 +CONECT 2 3 4 44 +CONECT 3 50 51 52 +CONECT 4 5 53 54 +CONECT 5 6 55 56 +CONECT 6 7 42 +CONECT 7 8 8 9 +CONECT 9 10 18 18 +CONECT 10 11 15 15 +CONECT 11 12 12 42 +CONECT 12 13 57 +CONECT 13 14 14 58 +CONECT 14 15 21 +CONECT 15 16 +CONECT 16 17 17 19 +CONECT 17 18 59 +CONECT 18 60 +CONECT 19 20 20 28 +CONECT 20 21 25 +CONECT 21 22 22 +CONECT 22 23 61 +CONECT 23 24 24 62 +CONECT 24 25 32 +CONECT 25 26 26 +CONECT 26 27 29 +CONECT 27 28 28 63 +CONECT 28 64 +CONECT 29 30 30 31 +CONECT 31 32 34 +CONECT 32 33 33 +CONECT 34 35 65 66 +CONECT 35 36 67 68 +CONECT 36 37 38 39 +CONECT 37 69 70 71 +CONECT 38 72 73 74 +CONECT 39 40 75 76 +CONECT 40 41 77 78 +CONECT 41 79 +CONECT 42 43 43 +CONECT 44 45 80 81 +CONECT 45 46 82 83 +CONECT 46 84 +END diff --git a/structures_3d/JOXNRESHSOXCPN-UHFFFAOYSA-N.sdf b/structures_3d/JOXNRESHSOXCPN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..176afd9d099feb1dd0d70d3e3602a15f255ba2ef --- /dev/null +++ b/structures_3d/JOXNRESHSOXCPN-UHFFFAOYSA-N.sdf @@ -0,0 +1,180 @@ + + RDKit 3D + + 84 90 0 0 0 0 0 0 0 0999 V2000 + -7.3602 -0.0648 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5870 -0.0669 -0.8087 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0607 -1.5001 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2532 0.6159 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3034 -0.1479 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8773 -0.1436 1.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2523 -1.3597 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8763 -2.3997 0.7362 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7720 -1.3567 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0524 -0.1636 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7326 1.0433 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0322 2.2403 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6424 2.2335 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8921 1.0419 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6189 -0.1773 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9275 -1.4100 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7148 -2.5852 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1067 -2.5654 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5065 -1.4267 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2318 -0.2068 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5401 1.0290 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3253 2.2090 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7168 2.1899 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3812 0.9756 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6654 -0.2226 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3507 -1.4353 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6535 -2.6325 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2605 -2.6214 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8321 -1.4650 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4382 -2.5011 0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4859 -0.2634 0.7897 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8609 0.9718 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4900 2.0130 0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9469 -0.2779 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5555 -0.2619 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1074 -0.1080 -0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7736 -1.2037 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5203 -0.2755 -2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4938 1.3000 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9790 1.6647 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2094 2.9060 0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2070 1.0726 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7938 2.1418 1.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6821 0.7858 -1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1309 0.5755 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2846 0.8624 0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6511 -0.4544 -2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9945 0.9616 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5949 -0.7134 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4756 -1.8534 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2101 -2.1247 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8189 -1.5203 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1956 0.7242 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8885 1.6187 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3798 0.3426 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6624 -1.1690 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5523 3.1880 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1587 3.2048 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2602 -3.5659 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6570 -3.5033 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8694 3.1931 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2687 3.1281 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1799 -3.5822 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7784 -3.5943 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2821 0.5847 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2689 -1.1766 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3192 -1.1993 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1440 0.5610 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6004 -1.0010 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3384 -2.1658 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8460 -1.2008 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0725 0.5383 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1551 -1.2458 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6114 -0.2476 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2181 1.3531 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8738 2.0270 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6282 0.9183 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2520 1.7773 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1383 3.1654 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6292 0.5238 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3836 1.8330 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7883 1.2482 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4672 -0.4486 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2413 0.8465 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 16 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 26 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 2 0 + 31 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 36 38 1 0 + 36 39 1 0 + 39 40 1 0 + 40 41 1 0 + 11 42 1 0 + 42 43 2 0 + 2 44 1 0 + 44 45 1 0 + 45 46 1 0 + 42 6 1 0 + 18 9 2 0 + 15 10 2 0 + 21 14 1 0 + 28 19 1 0 + 25 20 1 0 + 32 24 1 0 + 1 47 1 0 + 1 48 1 0 + 1 49 1 0 + 3 50 1 0 + 3 51 1 0 + 3 52 1 0 + 4 53 1 0 + 4 54 1 0 + 5 55 1 0 + 5 56 1 0 + 12 57 1 0 + 13 58 1 0 + 17 59 1 0 + 18 60 1 0 + 22 61 1 0 + 23 62 1 0 + 27 63 1 0 + 28 64 1 0 + 34 65 1 0 + 34 66 1 0 + 35 67 1 0 + 35 68 1 0 + 37 69 1 0 + 37 70 1 0 + 37 71 1 0 + 38 72 1 0 + 38 73 1 0 + 38 74 1 0 + 39 75 1 0 + 39 76 1 0 + 40 77 1 0 + 40 78 1 0 + 41 79 1 0 + 44 80 1 0 + 44 81 1 0 + 45 82 1 0 + 45 83 1 0 + 46 84 1 0 +M CHG 2 2 1 36 1 +M END diff --git a/structures_3d/JOXNRESHSOXCPN-UHFFFAOYSA-N.xyz b/structures_3d/JOXNRESHSOXCPN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8c88672ed9e585ef0e871179235be56c9105ce53 --- /dev/null +++ b/structures_3d/JOXNRESHSOXCPN-UHFFFAOYSA-N.xyz @@ -0,0 +1,86 @@ +84 + +C -7.360208 -0.064849 -1.712846 +N -8.587023 -0.066866 -0.808747 +C -9.060699 -1.500106 -0.618809 +C -8.253216 0.615865 0.551259 +C -7.303414 -0.147928 1.503960 +N -5.877304 -0.143637 1.173358 +C -5.252287 -1.359742 0.927639 +O -5.876264 -2.399659 0.736222 +C -3.772014 -1.356680 0.848874 +C -3.052408 -0.163643 0.935641 +C -3.732590 1.043335 1.102418 +C -3.032211 2.240321 1.173377 +C -1.642417 2.233450 1.083987 +C -0.892129 1.041860 0.929634 +C -1.618871 -0.177328 0.856162 +C -0.927461 -1.410013 0.709108 +C -1.714795 -2.585180 0.624871 +C -3.106703 -2.565423 0.688949 +C 0.506456 -1.426698 0.658344 +C 1.231828 -0.206765 0.734025 +C 0.540061 1.028951 0.854707 +C 1.325300 2.208964 0.897512 +C 2.716803 2.189914 0.836008 +C 3.381161 0.975624 0.738622 +C 2.665352 -0.222616 0.688227 +C 3.350741 -1.435333 0.580417 +C 2.653485 -2.632526 0.499131 +C 1.260521 -2.621438 0.536740 +C 4.832072 -1.465033 0.558590 +O 5.438170 -2.501101 0.300998 +N 5.485941 -0.263413 0.789695 +C 4.860943 0.971759 0.690916 +O 5.490039 2.013029 0.525741 +C 6.946892 -0.277943 0.825444 +C 7.555524 -0.261928 -0.590802 +N 9.107369 -0.107969 -0.637480 +C 9.773640 -1.203710 0.187586 +C 9.520286 -0.275539 -2.103296 +C 9.493773 1.300008 -0.125918 +C 10.978966 1.664720 -0.283119 +O 11.209413 2.906005 0.368600 +C -5.207007 1.072601 1.232897 +O -5.793834 2.141815 1.368279 +C -9.682087 0.785809 -1.542235 +C -11.130886 0.575502 -1.059146 +O -11.284643 0.862385 0.323121 +H -7.651148 -0.454404 -2.692935 +H -6.994494 0.961557 -1.802568 +H -6.594855 -0.713429 -1.289694 +H -9.475564 -1.853404 -1.567793 +H -8.210105 -2.124672 -0.337037 +H -9.818923 -1.520333 0.167608 +H -9.195625 0.724212 1.086624 +H -7.888514 1.618727 0.311119 +H -7.379807 0.342618 2.484071 +H -7.662398 -1.168990 1.665604 +H -3.552282 3.188019 1.308241 +H -1.158663 3.204812 1.155528 +H -1.260187 -3.565853 0.507215 +H -3.657033 -3.503316 0.622752 +H 0.869438 3.193145 0.979804 +H 3.268741 3.128067 0.874583 +H 3.179876 -3.582218 0.413667 +H 0.778379 -3.594341 0.475789 +H 7.282122 0.584742 1.408494 +H 7.268938 -1.176641 1.363155 +H 7.319171 -1.199339 -1.109191 +H 7.144049 0.560965 -1.188206 +H 9.600401 -1.000964 1.248533 +H 9.338433 -2.165780 -0.102169 +H 10.846037 -1.200776 -0.024123 +H 9.072517 0.538255 -2.682573 +H 9.155127 -1.245808 -2.456019 +H 10.611358 -0.247594 -2.172463 +H 9.218101 1.353073 0.933522 +H 8.873822 2.026981 -0.666812 +H 11.628240 0.918317 0.181173 +H 11.251957 1.777257 -1.336569 +H 12.138293 3.165377 0.219951 +H -9.629213 0.523763 -2.605864 +H -9.383614 1.833023 -1.423600 +H -11.788286 1.248224 -1.621008 +H -11.467212 -0.448645 -1.244477 +H -12.241342 0.846517 0.522808 diff --git a/structures_3d/JPEOUSFBWXVGFX-UHFFFAOYSA-N.pdb b/structures_3d/JPEOUSFBWXVGFX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b2fcb605bd1ae3c095029fc26404393f4a134285 --- /dev/null +++ b/structures_3d/JPEOUSFBWXVGFX-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -1.615 0.693 0.367 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.322 0.886 1.184 1.00 0.00 C +HETATM 3 C3 UNL 1 0.717 1.617 0.310 1.00 0.00 C +HETATM 4 C4 UNL 1 1.041 0.782 -0.935 1.00 0.00 C +HETATM 5 C5 UNL 1 1.577 -0.599 -0.532 1.00 0.00 C +HETATM 6 C6 UNL 1 0.536 -1.333 0.342 1.00 0.00 C +HETATM 7 C7 UNL 1 0.233 -0.490 1.595 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.761 -1.524 -0.475 1.00 0.00 C +HETATM 9 C9 UNL 1 -1.333 -0.158 -0.877 1.00 0.00 C +HETATM 10 C10 UNL 1 -0.263 0.560 -1.686 1.00 0.00 C +HETATM 11 O1 UNL 1 -0.435 0.923 -2.845 1.00 0.00 O +HETATM 12 CL1 UNL 1 1.179 -2.926 0.828 1.00 0.00 CL +HETATM 13 H1 UNL 1 -2.379 0.208 0.986 1.00 0.00 H +HETATM 14 H2 UNL 1 -2.013 1.672 0.071 1.00 0.00 H +HETATM 15 H3 UNL 1 -0.536 1.482 2.078 1.00 0.00 H +HETATM 16 H4 UNL 1 0.324 2.597 0.014 1.00 0.00 H +HETATM 17 H5 UNL 1 1.631 1.796 0.889 1.00 0.00 H +HETATM 18 H6 UNL 1 1.755 1.305 -1.579 1.00 0.00 H +HETATM 19 H7 UNL 1 2.522 -0.480 0.014 1.00 0.00 H +HETATM 20 H8 UNL 1 1.797 -1.186 -1.433 1.00 0.00 H +HETATM 21 H9 UNL 1 -0.497 -1.002 2.236 1.00 0.00 H +HETATM 22 H10 UNL 1 1.141 -0.353 2.196 1.00 0.00 H +HETATM 23 H11 UNL 1 -0.557 -2.118 -1.376 1.00 0.00 H +HETATM 24 H12 UNL 1 -1.507 -2.075 0.111 1.00 0.00 H +HETATM 25 H13 UNL 1 -2.237 -0.276 -1.482 1.00 0.00 H +CONECT 1 2 9 13 14 +CONECT 2 3 7 15 +CONECT 3 4 16 17 +CONECT 4 5 10 18 +CONECT 5 6 19 20 +CONECT 6 7 8 12 +CONECT 7 21 22 +CONECT 8 9 23 24 +CONECT 9 10 25 +CONECT 10 11 11 +END diff --git a/structures_3d/JPEOUSFBWXVGFX-UHFFFAOYSA-N.sdf b/structures_3d/JPEOUSFBWXVGFX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5934167180a1a4e5168b1ca5890a6462dd6f11f1 --- /dev/null +++ b/structures_3d/JPEOUSFBWXVGFX-UHFFFAOYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + -1.6152 0.6930 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3221 0.8860 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7171 1.6166 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0414 0.7820 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5771 -0.5987 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5363 -1.3333 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2327 -0.4896 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7608 -1.5245 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3326 -0.1580 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2630 0.5605 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4347 0.9230 -2.8449 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1788 -2.9259 0.8281 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3795 0.2080 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0127 1.6718 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5365 1.4823 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3242 2.5972 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6314 1.7963 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7553 1.3046 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5221 -0.4798 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7971 -1.1865 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4971 -1.0019 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1414 -0.3530 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5566 -2.1185 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5073 -2.0754 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2369 -0.2763 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 6 12 1 0 + 9 1 1 0 + 7 2 1 0 + 10 4 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 + 8 24 1 0 + 9 25 1 0 +M END diff --git a/structures_3d/JPEOUSFBWXVGFX-UHFFFAOYSA-N.xyz b/structures_3d/JPEOUSFBWXVGFX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a7cc1232f2246ae0fcd4754b8b50597843e9318e --- /dev/null +++ b/structures_3d/JPEOUSFBWXVGFX-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C -1.615192 0.693025 0.367093 +C -0.322084 0.886047 1.183868 +C 0.717074 1.616586 0.310388 +C 1.041403 0.782028 -0.935087 +C 1.577080 -0.598702 -0.531782 +C 0.536274 -1.333267 0.341728 +C 0.232679 -0.489630 1.595349 +C -0.760789 -1.524484 -0.474938 +C -1.332565 -0.158048 -0.877366 +C -0.262951 0.560486 -1.686292 +O -0.434692 0.923042 -2.844888 +Cl 1.178774 -2.925897 0.828148 +H -2.379488 0.207975 0.986243 +H -2.012671 1.671836 0.070801 +H -0.536457 1.482290 2.077824 +H 0.324209 2.597223 0.013983 +H 1.631413 1.796269 0.888720 +H 1.755255 1.304561 -1.579488 +H 2.522144 -0.479791 0.013524 +H 1.797052 -1.186451 -1.432820 +H -0.497141 -1.001881 2.235677 +H 1.141421 -0.353018 2.195834 +H -0.556603 -2.118485 -1.375593 +H -1.507258 -2.075411 0.111498 +H -2.236887 -0.276304 -1.482424 diff --git a/structures_3d/JPOXNPPZZKNXOV-UHFFFAOYSA-N.pdb b/structures_3d/JPOXNPPZZKNXOV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2ee7f5644ee0fc4cb9ca891b5656d6b437f35349 --- /dev/null +++ b/structures_3d/JPOXNPPZZKNXOV-UHFFFAOYSA-N.pdb @@ -0,0 +1,7 @@ +HETATM 1 C1 UNL 1 -0.063 -0.165 0.018 1.00 0.00 C +HETATM 2 CL1 UNL 1 -1.335 1.050 -0.060 1.00 0.00 CL +HETATM 3 BR1 UNL 1 1.676 0.672 -0.118 1.00 0.00 BR +HETATM 4 H1 UNL 1 -0.167 -0.865 -0.814 1.00 0.00 H +HETATM 5 H2 UNL 1 -0.111 -0.692 0.973 1.00 0.00 H +CONECT 1 2 3 4 5 +END diff --git a/structures_3d/JPOXNPPZZKNXOV-UHFFFAOYSA-N.sdf b/structures_3d/JPOXNPPZZKNXOV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ec77f979b7410df2776234a7cf7c148cb83387b1 --- /dev/null +++ b/structures_3d/JPOXNPPZZKNXOV-UHFFFAOYSA-N.sdf @@ -0,0 +1,14 @@ + + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.0631 -0.1652 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3355 1.0505 -0.0601 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6762 0.6721 -0.1177 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1668 -0.8653 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1108 -0.6920 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 +M END diff --git a/structures_3d/JPOXNPPZZKNXOV-UHFFFAOYSA-N.xyz b/structures_3d/JPOXNPPZZKNXOV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f8e2f487b50916a56f3aba79ebf5843a46d14614 --- /dev/null +++ b/structures_3d/JPOXNPPZZKNXOV-UHFFFAOYSA-N.xyz @@ -0,0 +1,7 @@ +5 + +C -0.063136 -0.165241 0.018008 +Cl -1.335461 1.050485 -0.060128 +Br 1.676194 0.672059 -0.117663 +H -0.166762 -0.865340 -0.813591 +H -0.110836 -0.691963 0.973374 diff --git a/structures_3d/JPQISYOHPZZTTM-UHFFFAOYSA-N.pdb b/structures_3d/JPQISYOHPZZTTM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1260ff92d088f80e9df1f9c93c4d9cd24f0d2c4b --- /dev/null +++ b/structures_3d/JPQISYOHPZZTTM-UHFFFAOYSA-N.pdb @@ -0,0 +1,148 @@ +HETATM 1 O1 UNL 1 -0.219 3.077 1.112 1.00 0.00 O +HETATM 2 C1 UNL 1 -0.180 3.810 0.137 1.00 0.00 C +HETATM 3 N1 UNL 1 0.855 3.890 -0.808 1.00 0.00 N +HETATM 4 C2 UNL 1 0.451 4.751 -1.907 1.00 0.00 C +HETATM 5 C3 UNL 1 -0.935 5.266 -1.541 1.00 0.00 C +HETATM 6 N2 UNL 1 -1.200 4.682 -0.254 1.00 0.00 N +HETATM 7 C4 UNL 1 -2.529 4.531 0.265 1.00 0.00 C +HETATM 8 N3 UNL 1 -3.436 3.663 -0.480 1.00 0.00 N +HETATM 9 C5 UNL 1 -2.965 2.511 -1.136 1.00 0.00 C +HETATM 10 O2 UNL 1 -1.898 2.371 -1.707 1.00 0.00 O +HETATM 11 N4 UNL 1 -3.956 1.530 -1.051 1.00 0.00 N +HETATM 12 C6 UNL 1 -5.217 2.113 -0.667 1.00 0.00 C +HETATM 13 C7 UNL 1 -4.756 3.383 0.082 1.00 0.00 C +HETATM 14 C8 UNL 1 -5.721 4.547 -0.085 1.00 0.00 C +HETATM 15 C9 UNL 1 -6.116 1.218 0.173 1.00 0.00 C +HETATM 16 C10 UNL 1 -3.809 0.273 -1.739 1.00 0.00 C +HETATM 17 N5 UNL 1 -3.776 -0.880 -0.868 1.00 0.00 N +HETATM 18 C11 UNL 1 -3.665 -2.142 -1.481 1.00 0.00 C +HETATM 19 O3 UNL 1 -3.821 -2.382 -2.665 1.00 0.00 O +HETATM 20 N6 UNL 1 -3.268 -3.047 -0.501 1.00 0.00 N +HETATM 21 C12 UNL 1 -3.250 -2.411 0.808 1.00 0.00 C +HETATM 22 C13 UNL 1 -3.131 -0.916 0.452 1.00 0.00 C +HETATM 23 C14 UNL 1 -1.692 -0.409 0.461 1.00 0.00 C +HETATM 24 C15 UNL 1 -2.262 -2.941 1.832 1.00 0.00 C +HETATM 25 C16 UNL 1 -2.754 -4.365 -0.812 1.00 0.00 C +HETATM 26 N7 UNL 1 -1.321 -4.366 -0.956 1.00 0.00 N +HETATM 27 C17 UNL 1 -0.445 -5.000 -0.089 1.00 0.00 C +HETATM 28 O4 UNL 1 -0.743 -5.833 0.747 1.00 0.00 O +HETATM 29 N8 UNL 1 0.835 -4.540 -0.371 1.00 0.00 N +HETATM 30 C18 UNL 1 2.016 -4.969 0.345 1.00 0.00 C +HETATM 31 N9 UNL 1 2.933 -3.902 0.687 1.00 0.00 N +HETATM 32 C19 UNL 1 2.543 -2.914 1.592 1.00 0.00 C +HETATM 33 O5 UNL 1 1.590 -2.963 2.357 1.00 0.00 O +HETATM 34 N10 UNL 1 3.410 -1.838 1.439 1.00 0.00 N +HETATM 35 C20 UNL 1 3.236 -0.582 2.105 1.00 0.00 C +HETATM 36 N11 UNL 1 3.408 0.584 1.255 1.00 0.00 N +HETATM 37 C21 UNL 1 2.518 0.770 0.182 1.00 0.00 C +HETATM 38 O6 UNL 1 1.974 -0.112 -0.466 1.00 0.00 O +HETATM 39 N12 UNL 1 2.388 2.140 -0.040 1.00 0.00 N +HETATM 40 C22 UNL 1 1.575 2.670 -1.106 1.00 0.00 C +HETATM 41 C23 UNL 1 3.250 2.929 0.817 1.00 0.00 C +HETATM 42 C24 UNL 1 4.363 3.622 0.032 1.00 0.00 C +HETATM 43 C25 UNL 1 3.713 1.880 1.867 1.00 0.00 C +HETATM 44 C26 UNL 1 5.178 1.956 2.280 1.00 0.00 C +HETATM 45 C27 UNL 1 4.516 -2.159 0.565 1.00 0.00 C +HETATM 46 C28 UNL 1 5.779 -2.435 1.377 1.00 0.00 C +HETATM 47 C29 UNL 1 3.952 -3.376 -0.215 1.00 0.00 C +HETATM 48 C30 UNL 1 4.968 -4.407 -0.688 1.00 0.00 C +HETATM 49 C31 UNL 1 0.840 -3.666 -1.517 1.00 0.00 C +HETATM 50 C32 UNL 1 -0.626 -3.538 -1.914 1.00 0.00 C +HETATM 51 H1 UNL 1 1.184 5.564 -2.005 1.00 0.00 H +HETATM 52 H2 UNL 1 0.400 4.177 -2.841 1.00 0.00 H +HETATM 53 H3 UNL 1 -1.672 4.938 -2.285 1.00 0.00 H +HETATM 54 H4 UNL 1 -0.981 6.359 -1.442 1.00 0.00 H +HETATM 55 H5 UNL 1 -2.448 4.140 1.284 1.00 0.00 H +HETATM 56 H6 UNL 1 -2.985 5.522 0.319 1.00 0.00 H +HETATM 57 H7 UNL 1 -5.729 2.379 -1.591 1.00 0.00 H +HETATM 58 H8 UNL 1 -4.619 3.161 1.147 1.00 0.00 H +HETATM 59 H9 UNL 1 -5.785 4.865 -1.129 1.00 0.00 H +HETATM 60 H10 UNL 1 -6.723 4.282 0.255 1.00 0.00 H +HETATM 61 H11 UNL 1 -5.395 5.414 0.501 1.00 0.00 H +HETATM 62 H12 UNL 1 -7.051 1.734 0.419 1.00 0.00 H +HETATM 63 H13 UNL 1 -5.635 0.929 1.108 1.00 0.00 H +HETATM 64 H14 UNL 1 -6.373 0.298 -0.358 1.00 0.00 H +HETATM 65 H15 UNL 1 -4.629 0.159 -2.463 1.00 0.00 H +HETATM 66 H16 UNL 1 -2.879 0.258 -2.325 1.00 0.00 H +HETATM 67 H17 UNL 1 -4.258 -2.584 1.216 1.00 0.00 H +HETATM 68 H18 UNL 1 -3.716 -0.314 1.155 1.00 0.00 H +HETATM 69 H19 UNL 1 -1.226 -0.539 1.451 1.00 0.00 H +HETATM 70 H20 UNL 1 -1.648 0.655 0.239 1.00 0.00 H +HETATM 71 H21 UNL 1 -1.071 -0.925 -0.279 1.00 0.00 H +HETATM 72 H22 UNL 1 -2.466 -3.987 2.074 1.00 0.00 H +HETATM 73 H23 UNL 1 -1.228 -2.876 1.488 1.00 0.00 H +HETATM 74 H24 UNL 1 -2.344 -2.373 2.763 1.00 0.00 H +HETATM 75 H25 UNL 1 -3.177 -4.699 -1.767 1.00 0.00 H +HETATM 76 H26 UNL 1 -3.063 -5.073 -0.032 1.00 0.00 H +HETATM 77 H27 UNL 1 1.704 -5.460 1.277 1.00 0.00 H +HETATM 78 H28 UNL 1 2.530 -5.710 -0.266 1.00 0.00 H +HETATM 79 H29 UNL 1 2.233 -0.530 2.561 1.00 0.00 H +HETATM 80 H30 UNL 1 3.981 -0.566 2.911 1.00 0.00 H +HETATM 81 H31 UNL 1 0.861 1.911 -1.437 1.00 0.00 H +HETATM 82 H32 UNL 1 2.249 2.866 -1.953 1.00 0.00 H +HETATM 83 H33 UNL 1 2.636 3.686 1.312 1.00 0.00 H +HETATM 84 H34 UNL 1 3.923 4.315 -0.692 1.00 0.00 H +HETATM 85 H35 UNL 1 5.009 4.201 0.697 1.00 0.00 H +HETATM 86 H36 UNL 1 4.982 2.909 -0.525 1.00 0.00 H +HETATM 87 H37 UNL 1 3.087 1.972 2.765 1.00 0.00 H +HETATM 88 H38 UNL 1 5.853 1.740 1.437 1.00 0.00 H +HETATM 89 H39 UNL 1 5.409 1.231 3.064 1.00 0.00 H +HETATM 90 H40 UNL 1 5.423 2.938 2.687 1.00 0.00 H +HETATM 91 H41 UNL 1 4.703 -1.334 -0.131 1.00 0.00 H +HETATM 92 H42 UNL 1 6.625 -2.685 0.725 1.00 0.00 H +HETATM 93 H43 UNL 1 6.068 -1.557 1.961 1.00 0.00 H +HETATM 94 H44 UNL 1 5.625 -3.256 2.081 1.00 0.00 H +HETATM 95 H45 UNL 1 3.428 -2.988 -1.093 1.00 0.00 H +HETATM 96 H46 UNL 1 4.483 -5.160 -1.307 1.00 0.00 H +HETATM 97 H47 UNL 1 5.439 -4.926 0.149 1.00 0.00 H +HETATM 98 H48 UNL 1 5.750 -3.930 -1.290 1.00 0.00 H +HETATM 99 H49 UNL 1 1.446 -4.102 -2.322 1.00 0.00 H +HETATM 100 H50 UNL 1 1.244 -2.690 -1.242 1.00 0.00 H +HETATM 101 H51 UNL 1 -0.813 -3.908 -2.921 1.00 0.00 H +HETATM 102 H52 UNL 1 -0.961 -2.503 -1.837 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 6 +CONECT 3 4 40 +CONECT 4 5 51 52 +CONECT 5 6 53 54 +CONECT 6 7 +CONECT 7 8 55 56 +CONECT 8 9 13 +CONECT 9 10 10 11 +CONECT 11 12 16 +CONECT 12 13 15 57 +CONECT 13 14 58 +CONECT 14 59 60 61 +CONECT 15 62 63 64 +CONECT 16 17 65 66 +CONECT 17 18 22 +CONECT 18 19 19 20 +CONECT 20 21 25 +CONECT 21 22 24 67 +CONECT 22 23 68 +CONECT 23 69 70 71 +CONECT 24 72 73 74 +CONECT 25 26 75 76 +CONECT 26 27 50 +CONECT 27 28 28 29 +CONECT 29 30 49 +CONECT 30 31 77 78 +CONECT 31 32 47 +CONECT 32 33 33 34 +CONECT 34 35 45 +CONECT 35 36 79 80 +CONECT 36 37 43 +CONECT 37 38 38 39 +CONECT 39 40 41 +CONECT 40 81 82 +CONECT 41 42 43 83 +CONECT 42 84 85 86 +CONECT 43 44 87 +CONECT 44 88 89 90 +CONECT 45 46 47 91 +CONECT 46 92 93 94 +CONECT 47 48 95 +CONECT 48 96 97 98 +CONECT 49 50 99 100 +CONECT 50 101 102 +END diff --git a/structures_3d/JPQISYOHPZZTTM-UHFFFAOYSA-N.sdf b/structures_3d/JPQISYOHPZZTTM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4c58e9fb33cd040ac82339f2c289457797a7e534 --- /dev/null +++ b/structures_3d/JPQISYOHPZZTTM-UHFFFAOYSA-N.sdf @@ -0,0 +1,215 @@ + + RDKit 3D + +102108 0 0 0 0 0 0 0 0999 V2000 + -0.2187 3.0770 1.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1801 3.8097 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8552 3.8905 -0.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4506 4.7505 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9348 5.2658 -1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1999 4.6818 -0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5292 4.5305 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4364 3.6629 -0.4799 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9651 2.5109 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8982 2.3708 -1.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9557 1.5295 -1.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2170 2.1129 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7559 3.3833 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7210 4.5473 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1158 1.2183 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8087 0.2732 -1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7761 -0.8798 -0.8680 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6647 -2.1417 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8209 -2.3822 -2.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2684 -3.0467 -0.5012 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2498 -2.4114 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1306 -0.9164 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6923 -0.4095 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2620 -2.9406 1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7544 -4.3650 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3210 -4.3658 -0.9565 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4448 -4.9995 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7431 -5.8333 0.7468 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8348 -4.5404 -0.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0164 -4.9692 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9333 -3.9016 0.6874 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5430 -2.9135 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5899 -2.9634 2.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4096 -1.8378 1.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2358 -0.5816 2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4083 0.5836 1.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5180 0.7699 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9745 -0.1123 -0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3881 2.1401 -0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5748 2.6702 -1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2503 2.9291 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3629 3.6219 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7129 1.8797 1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1782 1.9558 2.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5161 -2.1589 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7786 -2.4352 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9522 -3.3760 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9682 -4.4071 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8399 -3.6656 -1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6264 -3.5379 -1.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1838 5.5636 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4000 4.1773 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6723 4.9379 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9807 6.3590 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4478 4.1398 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9848 5.5218 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7291 2.3791 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6187 3.1612 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7852 4.8651 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7235 4.2819 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3950 5.4138 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0511 1.7341 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6347 0.9286 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3725 0.2976 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6290 0.1586 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8793 0.2576 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2582 -2.5838 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7156 -0.3142 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2258 -0.5393 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6477 0.6551 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0715 -0.9251 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4663 -3.9869 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2284 -2.8762 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3444 -2.3731 2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1767 -4.6995 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0629 -5.0726 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7038 -5.4598 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5303 -5.7100 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2329 -0.5302 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9811 -0.5656 2.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8614 1.9111 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2485 2.8658 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6365 3.6865 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9228 4.3151 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0088 4.2013 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9815 2.9095 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0870 1.9716 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8525 1.7405 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4088 1.2311 3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4230 2.9380 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7029 -1.3344 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6248 -2.6854 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0683 -1.5570 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6251 -3.2557 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4278 -2.9875 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4834 -5.1604 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4392 -4.9256 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7502 -3.9305 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4455 -4.1017 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2440 -2.6902 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8132 -3.9077 -2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9607 -2.5030 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 12 15 1 0 + 11 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 21 24 1 0 + 20 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 27 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 2 0 + 37 39 1 0 + 39 40 1 0 + 39 41 1 0 + 41 42 1 0 + 41 43 1 0 + 43 44 1 0 + 34 45 1 0 + 45 46 1 0 + 45 47 1 0 + 47 48 1 0 + 29 49 1 0 + 49 50 1 0 + 6 2 1 0 + 13 8 1 0 + 22 17 1 0 + 50 26 1 0 + 40 3 1 0 + 47 31 1 0 + 43 36 1 0 + 4 51 1 0 + 4 52 1 0 + 5 53 1 0 + 5 54 1 0 + 7 55 1 0 + 7 56 1 0 + 12 57 1 0 + 13 58 1 0 + 14 59 1 0 + 14 60 1 0 + 14 61 1 0 + 15 62 1 0 + 15 63 1 0 + 15 64 1 0 + 16 65 1 0 + 16 66 1 0 + 21 67 1 0 + 22 68 1 0 + 23 69 1 0 + 23 70 1 0 + 23 71 1 0 + 24 72 1 0 + 24 73 1 0 + 24 74 1 0 + 25 75 1 0 + 25 76 1 0 + 30 77 1 0 + 30 78 1 0 + 35 79 1 0 + 35 80 1 0 + 40 81 1 0 + 40 82 1 0 + 41 83 1 0 + 42 84 1 0 + 42 85 1 0 + 42 86 1 0 + 43 87 1 0 + 44 88 1 0 + 44 89 1 0 + 44 90 1 0 + 45 91 1 0 + 46 92 1 0 + 46 93 1 0 + 46 94 1 0 + 47 95 1 0 + 48 96 1 0 + 48 97 1 0 + 48 98 1 0 + 49 99 1 0 + 49100 1 0 + 50101 1 0 + 50102 1 0 +M END diff --git a/structures_3d/JPQISYOHPZZTTM-UHFFFAOYSA-N.xyz b/structures_3d/JPQISYOHPZZTTM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..556b8554b4c01f06e0d62aa427ff2fce0aad031b --- /dev/null +++ b/structures_3d/JPQISYOHPZZTTM-UHFFFAOYSA-N.xyz @@ -0,0 +1,104 @@ +102 + +O -0.218749 3.077023 1.111886 +C -0.180055 3.809682 0.136522 +N 0.855175 3.890467 -0.808002 +C 0.450628 4.750514 -1.906942 +C -0.934826 5.265817 -1.540599 +N -1.199941 4.681841 -0.253954 +C -2.529162 4.530513 0.265498 +N -3.436366 3.662914 -0.479850 +C -2.965082 2.510925 -1.136249 +O -1.898209 2.370797 -1.706692 +N -3.955696 1.529519 -1.051072 +C -5.217041 2.112879 -0.666970 +C -4.755912 3.383323 0.081735 +C -5.721032 4.547332 -0.084594 +C -6.115817 1.218317 0.172622 +C -3.808731 0.273206 -1.739471 +N -3.776050 -0.879767 -0.868008 +C -3.664687 -2.141660 -1.481261 +O -3.820887 -2.382221 -2.665202 +N -3.268353 -3.046735 -0.501241 +C -3.249766 -2.411404 0.807996 +C -3.130598 -0.916391 0.451613 +C -1.692308 -0.409483 0.461143 +C -2.262031 -2.940602 1.831993 +C -2.754441 -4.364977 -0.812105 +N -1.320990 -4.365771 -0.956479 +C -0.444827 -4.999542 -0.088645 +O -0.743074 -5.833306 0.746801 +N 0.834764 -4.540356 -0.370956 +C 2.016411 -4.969228 0.345311 +N 2.933348 -3.901562 0.687420 +C 2.543034 -2.913542 1.591543 +O 1.589919 -2.963400 2.357038 +N 3.409595 -1.837830 1.439015 +C 3.235800 -0.581632 2.104961 +N 3.408262 0.583579 1.254778 +C 2.517956 0.769913 0.181617 +O 1.974480 -0.112344 -0.466253 +N 2.388099 2.140057 -0.040449 +C 1.574756 2.670159 -1.106051 +C 3.250287 2.929142 0.816593 +C 4.362919 3.621932 0.031828 +C 3.712947 1.879700 1.867116 +C 5.178217 1.955806 2.279997 +C 4.516148 -2.158894 0.565051 +C 5.778564 -2.435214 1.377217 +C 3.952158 -3.376030 -0.214677 +C 4.968225 -4.407123 -0.688120 +C 0.839949 -3.665586 -1.517002 +C -0.626353 -3.537904 -1.913575 +H 1.183850 5.563571 -2.004785 +H 0.399973 4.177287 -2.841099 +H -1.672262 4.937903 -2.285309 +H -0.980750 6.359015 -1.442310 +H -2.447817 4.139828 1.284453 +H -2.984765 5.521821 0.318816 +H -5.729104 2.379068 -1.591403 +H -4.618695 3.161242 1.146970 +H -5.785167 4.865075 -1.129495 +H -6.723463 4.281906 0.254760 +H -5.395033 5.413849 0.500555 +H -7.051092 1.734136 0.418680 +H -5.634660 0.928615 1.107814 +H -6.372521 0.297565 -0.358282 +H -4.628953 0.158644 -2.462724 +H -2.879330 0.257599 -2.324709 +H -4.258205 -2.583833 1.216157 +H -3.715609 -0.314196 1.154748 +H -1.225784 -0.539333 1.450537 +H -1.647653 0.655070 0.238990 +H -1.071457 -0.925076 -0.279209 +H -2.466255 -3.986856 2.073843 +H -1.228432 -2.876184 1.488157 +H -2.344435 -2.373117 2.763027 +H -3.176660 -4.699466 -1.767249 +H -3.062866 -5.072552 -0.032448 +H 1.703822 -5.459757 1.276946 +H 2.530297 -5.709992 -0.266280 +H 2.232947 -0.530220 2.561050 +H 3.981104 -0.565577 2.910789 +H 0.861352 1.911075 -1.437368 +H 2.248513 2.865824 -1.953194 +H 2.636476 3.686462 1.312025 +H 3.922805 4.315124 -0.692293 +H 5.008844 4.201349 0.696531 +H 4.981528 2.909450 -0.525086 +H 3.087038 1.971585 2.765402 +H 5.852519 1.740464 1.437114 +H 5.408797 1.231063 3.064156 +H 5.422987 2.937986 2.686727 +H 4.702887 -1.334427 -0.130762 +H 6.624836 -2.685356 0.724776 +H 6.068340 -1.557005 1.961369 +H 5.625091 -3.255738 2.081057 +H 3.427839 -2.987516 -1.093096 +H 4.483445 -5.160419 -1.307259 +H 5.439153 -4.925630 0.149002 +H 5.750217 -3.930481 -1.290116 +H 1.445503 -4.101727 -2.322044 +H 1.244032 -2.690221 -1.242113 +H -0.813204 -3.907715 -2.921499 +H -0.960679 -2.503034 -1.837392 diff --git a/structures_3d/JPVYNHNXODAKFH-UHFFFAOYSA-N.pdb b/structures_3d/JPVYNHNXODAKFH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a34ec6e1d91137f74fed223fee7dee18e158016f --- /dev/null +++ b/structures_3d/JPVYNHNXODAKFH-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 CU1 UNL 1 0.000 0.000 0.000 1.00 0.00 CU2+ +END diff --git a/structures_3d/JPVYNHNXODAKFH-UHFFFAOYSA-N.sdf b/structures_3d/JPVYNHNXODAKFH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..85447bfe0073a1a8d33628286112d25beb3572df --- /dev/null +++ b/structures_3d/JPVYNHNXODAKFH-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Cu 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 2 +M END diff --git a/structures_3d/JPVYNHNXODAKFH-UHFFFAOYSA-N.xyz b/structures_3d/JPVYNHNXODAKFH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d6afd7eea33d4cbd93bd0f7cc66affe8e138efdb --- /dev/null +++ b/structures_3d/JPVYNHNXODAKFH-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Cu 0.000000 0.000000 0.000000 diff --git a/structures_3d/JQFZHHSQMKZLRU-IUCAKERBSA-N.pdb b/structures_3d/JQFZHHSQMKZLRU-IUCAKERBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b3b4e09dcff860032d7db4f54ac27a2f4572b565 --- /dev/null +++ b/structures_3d/JQFZHHSQMKZLRU-IUCAKERBSA-N.pdb @@ -0,0 +1,67 @@ +HETATM 1 C1 UNL 1 -4.081 0.159 -0.597 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.460 0.695 -0.994 1.00 0.00 C +HETATM 3 C3 UNL 1 -6.360 1.006 0.204 1.00 0.00 C +HETATM 4 N1 UNL 1 -6.725 -0.193 0.946 1.00 0.00 N +HETATM 5 C4 UNL 1 -3.195 -0.056 -1.830 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.819 -0.624 -1.462 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.079 -1.011 -2.750 1.00 0.00 C +HETATM 8 O1 UNL 1 -1.412 -1.880 -3.541 1.00 0.00 O +HETATM 9 O2 UNL 1 -0.002 -0.236 -3.022 1.00 0.00 O +HETATM 10 N2 UNL 1 -1.041 0.363 -0.707 1.00 0.00 N +HETATM 11 C7 UNL 1 -0.110 -0.059 0.226 1.00 0.00 C +HETATM 12 O3 UNL 1 -0.065 -1.219 0.629 1.00 0.00 O +HETATM 13 C8 UNL 1 0.815 1.061 0.766 1.00 0.00 C +HETATM 14 C9 UNL 1 2.157 0.499 1.260 1.00 0.00 C +HETATM 15 C10 UNL 1 3.041 -0.098 0.153 1.00 0.00 C +HETATM 16 C11 UNL 1 4.277 -0.801 0.717 1.00 0.00 C +HETATM 17 N3 UNL 1 5.160 0.192 1.321 1.00 0.00 N +HETATM 18 C12 UNL 1 6.267 -0.206 1.820 1.00 0.00 C +HETATM 19 N4 UNL 1 6.791 -1.449 1.897 1.00 0.00 N +HETATM 20 N5 UNL 1 7.116 0.688 2.370 1.00 0.00 N +HETATM 21 N6 UNL 1 1.012 2.147 -0.216 1.00 0.00 N +HETATM 22 H1 UNL 1 -4.185 -0.792 -0.063 1.00 0.00 H +HETATM 23 H2 UNL 1 -3.602 0.867 0.089 1.00 0.00 H +HETATM 24 H3 UNL 1 -5.960 -0.024 -1.655 1.00 0.00 H +HETATM 25 H4 UNL 1 -5.332 1.617 -1.574 1.00 0.00 H +HETATM 26 H5 UNL 1 -5.867 1.718 0.874 1.00 0.00 H +HETATM 27 H6 UNL 1 -7.278 1.483 -0.159 1.00 0.00 H +HETATM 28 H7 UNL 1 -5.898 -0.602 1.378 1.00 0.00 H +HETATM 29 H8 UNL 1 -7.344 0.061 1.716 1.00 0.00 H +HETATM 30 H9 UNL 1 -3.704 -0.742 -2.518 1.00 0.00 H +HETATM 31 H10 UNL 1 -3.076 0.894 -2.368 1.00 0.00 H +HETATM 32 H11 UNL 1 -1.925 -1.537 -0.866 1.00 0.00 H +HETATM 33 H12 UNL 1 0.348 -0.622 -3.854 1.00 0.00 H +HETATM 34 H13 UNL 1 -0.753 1.170 -1.242 1.00 0.00 H +HETATM 35 H14 UNL 1 0.293 1.491 1.630 1.00 0.00 H +HETATM 36 H15 UNL 1 2.710 1.299 1.770 1.00 0.00 H +HETATM 37 H16 UNL 1 1.964 -0.271 2.017 1.00 0.00 H +HETATM 38 H17 UNL 1 2.467 -0.830 -0.427 1.00 0.00 H +HETATM 39 H18 UNL 1 3.356 0.690 -0.541 1.00 0.00 H +HETATM 40 H19 UNL 1 3.968 -1.552 1.454 1.00 0.00 H +HETATM 41 H20 UNL 1 4.791 -1.313 -0.105 1.00 0.00 H +HETATM 42 H21 UNL 1 7.283 -1.597 2.772 1.00 0.00 H +HETATM 43 H22 UNL 1 6.120 -2.189 1.736 1.00 0.00 H +HETATM 44 H23 UNL 1 6.789 1.629 2.168 1.00 0.00 H +HETATM 45 H24 UNL 1 8.064 0.567 2.034 1.00 0.00 H +HETATM 46 H25 UNL 1 0.151 2.667 -0.354 1.00 0.00 H +HETATM 47 H26 UNL 1 1.331 1.764 -1.104 1.00 0.00 H +CONECT 1 2 5 22 23 +CONECT 2 3 24 25 +CONECT 3 4 26 27 +CONECT 4 28 29 +CONECT 5 6 30 31 +CONECT 6 7 10 32 +CONECT 7 8 8 9 +CONECT 9 33 +CONECT 10 11 34 +CONECT 11 12 12 13 +CONECT 13 14 21 35 +CONECT 14 15 36 37 +CONECT 15 16 38 39 +CONECT 16 17 40 41 +CONECT 17 18 18 +CONECT 18 19 20 +CONECT 19 42 43 +CONECT 20 44 45 +CONECT 21 46 47 +END diff --git a/structures_3d/JQFZHHSQMKZLRU-IUCAKERBSA-N.sdf b/structures_3d/JQFZHHSQMKZLRU-IUCAKERBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..555352ae0eb7a4cb0cfe5c122e41acd5d10b3b00 --- /dev/null +++ b/structures_3d/JQFZHHSQMKZLRU-IUCAKERBSA-N.sdf @@ -0,0 +1,98 @@ + + RDKit 3D + + 47 46 0 0 0 0 0 0 0 0999 V2000 + -4.0807 0.1592 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4600 0.6950 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3605 1.0064 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7253 -0.1935 0.9461 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1948 -0.0557 -1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8191 -0.6237 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0791 -1.0111 -2.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4116 -1.8800 -3.5412 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0018 -0.2356 -3.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0414 0.3630 -0.7068 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1102 -0.0593 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0655 -1.2186 0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8149 1.0614 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1574 0.4990 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0409 -0.0981 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2769 -0.8013 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1601 0.1916 1.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2674 -0.2061 1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7911 -1.4492 1.8974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1165 0.6881 2.3697 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0122 2.1469 -0.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1848 -0.7922 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6019 0.8673 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9600 -0.0241 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3318 1.6174 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8667 1.7182 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2779 1.4827 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8975 -0.6023 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3437 0.0607 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7039 -0.7424 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0760 0.8939 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9245 -1.5371 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3477 -0.6218 -3.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7525 1.1704 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2928 1.4908 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7095 1.2990 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9636 -0.2714 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4672 -0.8295 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3563 0.6899 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9684 -1.5521 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7913 -1.3127 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2826 -1.5972 2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1200 -2.1892 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7885 1.6285 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0640 0.5675 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1510 2.6667 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3313 1.7635 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 3 + 18 19 1 0 + 18 20 1 0 + 13 21 1 0 + 1 22 1 0 + 1 23 1 0 + 2 24 1 0 + 2 25 1 0 + 3 26 1 0 + 3 27 1 0 + 4 28 1 0 + 4 29 1 0 + 5 30 1 0 + 5 31 1 0 + 6 32 1 0 + 9 33 1 0 + 10 34 1 0 + 13 35 1 0 + 14 36 1 0 + 14 37 1 0 + 15 38 1 0 + 15 39 1 0 + 16 40 1 0 + 16 41 1 0 + 19 42 1 0 + 19 43 1 0 + 20 44 1 0 + 20 45 1 0 + 21 46 1 0 + 21 47 1 0 +M END diff --git a/structures_3d/JQFZHHSQMKZLRU-IUCAKERBSA-N.xyz b/structures_3d/JQFZHHSQMKZLRU-IUCAKERBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..af164573d4bbbdc045100d4bfc6aa13e564ba5d1 --- /dev/null +++ b/structures_3d/JQFZHHSQMKZLRU-IUCAKERBSA-N.xyz @@ -0,0 +1,49 @@ +47 + +C -4.080709 0.159177 -0.597133 +C -5.460013 0.695005 -0.993605 +C -6.360465 1.006362 0.203820 +N -6.725325 -0.193482 0.946067 +C -3.194805 -0.055688 -1.829734 +C -1.819131 -0.623675 -1.462016 +C -1.079100 -1.011119 -2.750221 +O -1.411553 -1.880046 -3.541204 +O -0.001834 -0.235617 -3.021536 +N -1.041356 0.363006 -0.706780 +C -0.110247 -0.059283 0.225577 +O -0.065462 -1.218628 0.628914 +C 0.814913 1.061403 0.766294 +C 2.157364 0.499016 1.259869 +C 3.040877 -0.098101 0.153186 +C 4.276882 -0.801252 0.717288 +N 5.160141 0.191551 1.321039 +C 6.267372 -0.206127 1.819942 +N 6.791102 -1.449171 1.897446 +N 7.116455 0.688141 2.369723 +N 1.012188 2.146864 -0.215949 +H -4.184818 -0.792215 -0.063234 +H -3.601934 0.867274 0.089343 +H -5.959962 -0.024080 -1.654848 +H -5.331823 1.617360 -1.573929 +H -5.866709 1.718228 0.874454 +H -7.277928 1.482721 -0.158615 +H -5.897504 -0.602279 1.377653 +H -7.343734 0.060726 1.715714 +H -3.703883 -0.742431 -2.518107 +H -3.075986 0.893867 -2.368018 +H -1.924521 -1.537127 -0.866058 +H 0.347706 -0.621769 -3.853674 +H -0.752513 1.170364 -1.241877 +H 0.292752 1.490848 1.630420 +H 2.709547 1.299045 1.769697 +H 1.963551 -0.271385 2.017329 +H 2.467181 -0.829540 -0.427067 +H 3.356310 0.689856 -0.540860 +H 3.968353 -1.552112 1.454361 +H 4.791267 -1.312690 -0.105242 +H 7.282569 -1.597225 2.771500 +H 6.119991 -2.189197 1.735809 +H 6.788518 1.628516 2.168062 +H 8.064012 0.567453 2.033971 +H 0.150964 2.666706 -0.353760 +H 1.331301 1.763548 -1.104009 diff --git a/structures_3d/JQRILFSKMMBYBO-UHFFFAOYSA-J.pdb b/structures_3d/JQRILFSKMMBYBO-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6ee9fa7114b94eb1007df5b0c08d25b9d79b7bca --- /dev/null +++ b/structures_3d/JQRILFSKMMBYBO-UHFFFAOYSA-J.pdb @@ -0,0 +1,205 @@ +HETATM 1 C1 UNL 1 2.646 6.863 5.102 1.00 0.00 C +HETATM 2 C2 UNL 1 1.674 7.283 4.008 1.00 0.00 C +HETATM 3 C3 UNL 1 1.252 6.134 3.090 1.00 0.00 C +HETATM 4 C4 UNL 1 0.498 5.021 3.826 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.141 3.990 2.896 1.00 0.00 C +HETATM 6 C6 UNL 1 0.853 3.293 1.968 1.00 0.00 C +HETATM 7 O1 UNL 1 0.220 2.165 1.359 1.00 0.00 O +HETATM 8 C7 UNL 1 0.142 2.233 -0.007 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.149 2.377 -0.573 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.420 2.534 0.248 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.761 1.535 1.334 1.00 0.00 C +HETATM 12 C11 UNL 1 -3.243 2.034 2.557 1.00 0.00 C +HETATM 13 C12 UNL 1 -3.610 1.167 3.589 1.00 0.00 C +HETATM 14 C13 UNL 1 -3.396 -0.209 3.469 1.00 0.00 C +HETATM 15 C14 UNL 1 -2.949 -0.748 2.246 1.00 0.00 C +HETATM 16 C15 UNL 1 -2.746 0.137 1.158 1.00 0.00 C +HETATM 17 O2 UNL 1 -2.601 -0.340 -0.123 1.00 0.00 O +HETATM 18 C16 UNL 1 -3.849 -0.806 -0.661 1.00 0.00 C +HETATM 19 C17 UNL 1 -4.333 0.129 -1.767 1.00 0.00 C +HETATM 20 C18 UNL 1 -5.469 -0.438 -2.624 1.00 0.00 C +HETATM 21 C19 UNL 1 -6.720 -0.808 -1.820 1.00 0.00 C +HETATM 22 C20 UNL 1 -7.901 -1.220 -2.701 1.00 0.00 C +HETATM 23 C21 UNL 1 -8.503 -0.062 -3.486 1.00 0.00 C +HETATM 24 C22 UNL 1 -2.779 -2.252 2.127 1.00 0.00 C +HETATM 25 C23 UNL 1 -1.425 -2.841 2.488 1.00 0.00 C +HETATM 26 C24 UNL 1 -1.323 -3.611 3.665 1.00 0.00 C +HETATM 27 C25 UNL 1 -0.103 -4.192 4.032 1.00 0.00 C +HETATM 28 C26 UNL 1 1.068 -3.897 3.328 1.00 0.00 C +HETATM 29 C27 UNL 1 1.006 -3.137 2.148 1.00 0.00 C +HETATM 30 C28 UNL 1 2.283 -2.878 1.362 1.00 0.00 C +HETATM 31 C29 UNL 1 2.872 -1.479 1.444 1.00 0.00 C +HETATM 32 C30 UNL 1 2.650 -0.491 0.453 1.00 0.00 C +HETATM 33 C31 UNL 1 3.049 0.846 0.646 1.00 0.00 C +HETATM 34 C32 UNL 1 2.714 1.979 -0.303 1.00 0.00 C +HETATM 35 C33 UNL 1 1.295 2.143 -0.824 1.00 0.00 C +HETATM 36 C34 UNL 1 1.138 2.311 -2.218 1.00 0.00 C +HETATM 37 C35 UNL 1 -0.123 2.526 -2.778 1.00 0.00 C +HETATM 38 C36 UNL 1 -1.260 2.533 -1.971 1.00 0.00 C +HETATM 39 S1 UNL 1 -0.274 2.819 -4.564 1.00 0.00 S +HETATM 40 O3 UNL 1 0.809 2.026 -5.140 1.00 0.00 O +HETATM 41 O4 UNL 1 -1.619 2.347 -4.887 1.00 0.00 O +HETATM 42 O5 UNL 1 -0.092 4.266 -4.659 1.00 0.00 O1- +HETATM 43 C37 UNL 1 3.914 1.122 1.719 1.00 0.00 C +HETATM 44 C38 UNL 1 4.279 0.116 2.619 1.00 0.00 C +HETATM 45 C39 UNL 1 3.709 -1.157 2.531 1.00 0.00 C +HETATM 46 S2 UNL 1 5.589 0.491 3.819 1.00 0.00 S +HETATM 47 O6 UNL 1 5.067 1.651 4.538 1.00 0.00 O +HETATM 48 O7 UNL 1 5.722 -0.731 4.609 1.00 0.00 O +HETATM 49 O8 UNL 1 6.731 0.773 2.946 1.00 0.00 O1- +HETATM 50 O9 UNL 1 2.086 -0.817 -0.758 1.00 0.00 O +HETATM 51 C40 UNL 1 2.999 -1.526 -1.607 1.00 0.00 C +HETATM 52 C41 UNL 1 3.767 -0.592 -2.541 1.00 0.00 C +HETATM 53 C42 UNL 1 4.569 -1.374 -3.583 1.00 0.00 C +HETATM 54 C43 UNL 1 5.356 -0.478 -4.546 1.00 0.00 C +HETATM 55 C44 UNL 1 6.477 0.307 -3.861 1.00 0.00 C +HETATM 56 C45 UNL 1 7.334 1.056 -4.871 1.00 0.00 C +HETATM 57 C46 UNL 1 -0.265 -2.715 1.687 1.00 0.00 C +HETATM 58 O10 UNL 1 -0.317 -2.207 0.415 1.00 0.00 O +HETATM 59 C47 UNL 1 -0.955 -3.080 -0.526 1.00 0.00 C +HETATM 60 C48 UNL 1 -0.001 -4.126 -1.110 1.00 0.00 C +HETATM 61 C49 UNL 1 -0.687 -5.126 -2.047 1.00 0.00 C +HETATM 62 C50 UNL 1 -1.259 -4.544 -3.345 1.00 0.00 C +HETATM 63 C51 UNL 1 -0.313 -4.615 -4.548 1.00 0.00 C +HETATM 64 C52 UNL 1 0.925 -3.742 -4.431 1.00 0.00 C +HETATM 65 S3 UNL 1 -0.060 -5.404 5.385 1.00 0.00 S +HETATM 66 O11 UNL 1 1.313 -5.337 5.884 1.00 0.00 O +HETATM 67 O12 UNL 1 -1.082 -4.940 6.317 1.00 0.00 O +HETATM 68 O13 UNL 1 -0.390 -6.648 4.686 1.00 0.00 O1- +HETATM 69 S4 UNL 1 -4.480 1.869 5.020 1.00 0.00 S +HETATM 70 O14 UNL 1 -4.613 0.752 5.953 1.00 0.00 O +HETATM 71 O15 UNL 1 -3.596 2.948 5.457 1.00 0.00 O +HETATM 72 O16 UNL 1 -5.739 2.313 4.420 1.00 0.00 O1- +HETATM 73 H1 UNL 1 2.992 7.743 5.654 1.00 0.00 H +HETATM 74 H2 UNL 1 3.524 6.360 4.681 1.00 0.00 H +HETATM 75 H3 UNL 1 2.171 6.188 5.822 1.00 0.00 H +HETATM 76 H4 UNL 1 0.787 7.739 4.467 1.00 0.00 H +HETATM 77 H5 UNL 1 2.148 8.061 3.397 1.00 0.00 H +HETATM 78 H6 UNL 1 2.145 5.721 2.601 1.00 0.00 H +HETATM 79 H7 UNL 1 0.611 6.544 2.297 1.00 0.00 H +HETATM 80 H8 UNL 1 1.179 4.501 4.512 1.00 0.00 H +HETATM 81 H9 UNL 1 -0.294 5.464 4.443 1.00 0.00 H +HETATM 82 H10 UNL 1 -0.658 3.239 3.507 1.00 0.00 H +HETATM 83 H11 UNL 1 -0.918 4.473 2.290 1.00 0.00 H +HETATM 84 H12 UNL 1 1.698 2.916 2.555 1.00 0.00 H +HETATM 85 H13 UNL 1 1.238 4.010 1.229 1.00 0.00 H +HETATM 86 H14 UNL 1 -3.287 2.573 -0.420 1.00 0.00 H +HETATM 87 H15 UNL 1 -2.363 3.540 0.685 1.00 0.00 H +HETATM 88 H16 UNL 1 -3.372 3.103 2.714 1.00 0.00 H +HETATM 89 H17 UNL 1 -3.630 -0.856 4.311 1.00 0.00 H +HETATM 90 H18 UNL 1 -4.628 -0.921 0.107 1.00 0.00 H +HETATM 91 H19 UNL 1 -3.663 -1.800 -1.084 1.00 0.00 H +HETATM 92 H20 UNL 1 -3.489 0.384 -2.422 1.00 0.00 H +HETATM 93 H21 UNL 1 -4.665 1.073 -1.317 1.00 0.00 H +HETATM 94 H22 UNL 1 -5.717 0.319 -3.377 1.00 0.00 H +HETATM 95 H23 UNL 1 -5.107 -1.321 -3.169 1.00 0.00 H +HETATM 96 H24 UNL 1 -6.482 -1.652 -1.159 1.00 0.00 H +HETATM 97 H25 UNL 1 -7.017 0.029 -1.173 1.00 0.00 H +HETATM 98 H26 UNL 1 -7.597 -2.015 -3.396 1.00 0.00 H +HETATM 99 H27 UNL 1 -8.684 -1.641 -2.058 1.00 0.00 H +HETATM 100 H28 UNL 1 -7.805 0.325 -4.234 1.00 0.00 H +HETATM 101 H29 UNL 1 -9.402 -0.393 -4.013 1.00 0.00 H +HETATM 102 H30 UNL 1 -8.788 0.760 -2.820 1.00 0.00 H +HETATM 103 H31 UNL 1 -3.084 -2.589 1.137 1.00 0.00 H +HETATM 104 H32 UNL 1 -3.545 -2.714 2.770 1.00 0.00 H +HETATM 105 H33 UNL 1 -2.197 -3.803 4.285 1.00 0.00 H +HETATM 106 H34 UNL 1 2.013 -4.305 3.680 1.00 0.00 H +HETATM 107 H35 UNL 1 2.123 -3.165 0.320 1.00 0.00 H +HETATM 108 H36 UNL 1 3.057 -3.585 1.691 1.00 0.00 H +HETATM 109 H37 UNL 1 3.405 1.889 -1.150 1.00 0.00 H +HETATM 110 H38 UNL 1 2.983 2.937 0.160 1.00 0.00 H +HETATM 111 H39 UNL 1 2.001 2.293 -2.879 1.00 0.00 H +HETATM 112 H40 UNL 1 -2.230 2.690 -2.436 1.00 0.00 H +HETATM 113 H41 UNL 1 4.342 2.115 1.853 1.00 0.00 H +HETATM 114 H42 UNL 1 3.955 -1.904 3.282 1.00 0.00 H +HETATM 115 H43 UNL 1 3.702 -2.153 -1.044 1.00 0.00 H +HETATM 116 H44 UNL 1 2.389 -2.202 -2.213 1.00 0.00 H +HETATM 117 H45 UNL 1 3.068 0.086 -3.042 1.00 0.00 H +HETATM 118 H46 UNL 1 4.440 0.028 -1.940 1.00 0.00 H +HETATM 119 H47 UNL 1 3.880 -1.988 -4.176 1.00 0.00 H +HETATM 120 H48 UNL 1 5.258 -2.068 -3.082 1.00 0.00 H +HETATM 121 H49 UNL 1 5.793 -1.116 -5.327 1.00 0.00 H +HETATM 122 H50 UNL 1 4.674 0.217 -5.050 1.00 0.00 H +HETATM 123 H51 UNL 1 6.058 1.033 -3.157 1.00 0.00 H +HETATM 124 H52 UNL 1 7.117 -0.376 -3.287 1.00 0.00 H +HETATM 125 H53 UNL 1 6.731 1.754 -5.461 1.00 0.00 H +HETATM 126 H54 UNL 1 8.111 1.631 -4.356 1.00 0.00 H +HETATM 127 H55 UNL 1 7.830 0.363 -5.558 1.00 0.00 H +HETATM 128 H56 UNL 1 -1.825 -3.587 -0.104 1.00 0.00 H +HETATM 129 H57 UNL 1 -1.318 -2.434 -1.330 1.00 0.00 H +HETATM 130 H58 UNL 1 0.825 -3.623 -1.617 1.00 0.00 H +HETATM 131 H59 UNL 1 0.452 -4.697 -0.292 1.00 0.00 H +HETATM 132 H60 UNL 1 -1.508 -5.597 -1.490 1.00 0.00 H +HETATM 133 H61 UNL 1 0.018 -5.933 -2.283 1.00 0.00 H +HETATM 134 H62 UNL 1 -1.613 -3.517 -3.208 1.00 0.00 H +HETATM 135 H63 UNL 1 -2.146 -5.137 -3.606 1.00 0.00 H +HETATM 136 H64 UNL 1 -0.873 -4.303 -5.439 1.00 0.00 H +HETATM 137 H65 UNL 1 -0.008 -5.656 -4.720 1.00 0.00 H +HETATM 138 H66 UNL 1 1.612 -4.128 -3.670 1.00 0.00 H +HETATM 139 H67 UNL 1 0.657 -2.711 -4.178 1.00 0.00 H +HETATM 140 H68 UNL 1 1.466 -3.730 -5.382 1.00 0.00 H +CONECT 1 2 73 74 75 +CONECT 2 3 76 77 +CONECT 3 4 78 79 +CONECT 4 5 80 81 +CONECT 5 6 82 83 +CONECT 6 7 84 85 +CONECT 7 8 +CONECT 8 9 35 35 +CONECT 9 10 38 38 +CONECT 10 11 86 87 +CONECT 11 12 12 16 +CONECT 12 13 88 +CONECT 13 14 14 69 +CONECT 14 15 89 +CONECT 15 16 16 24 +CONECT 16 17 +CONECT 17 18 +CONECT 18 19 90 91 +CONECT 19 20 92 93 +CONECT 20 21 94 95 +CONECT 21 22 96 97 +CONECT 22 23 98 99 +CONECT 23 100 101 102 +CONECT 24 25 103 104 +CONECT 25 26 26 57 +CONECT 26 27 105 +CONECT 27 28 28 65 +CONECT 28 29 106 +CONECT 29 30 57 57 +CONECT 30 31 107 108 +CONECT 31 32 32 45 +CONECT 32 33 50 +CONECT 33 34 43 43 +CONECT 34 35 109 110 +CONECT 35 36 +CONECT 36 37 37 111 +CONECT 37 38 39 +CONECT 38 112 +CONECT 39 40 40 41 41 +CONECT 39 42 +CONECT 43 44 113 +CONECT 44 45 45 46 +CONECT 45 114 +CONECT 46 47 47 48 48 +CONECT 46 49 +CONECT 50 51 +CONECT 51 52 115 116 +CONECT 52 53 117 118 +CONECT 53 54 119 120 +CONECT 54 55 121 122 +CONECT 55 56 123 124 +CONECT 56 125 126 127 +CONECT 57 58 +CONECT 58 59 +CONECT 59 60 128 129 +CONECT 60 61 130 131 +CONECT 61 62 132 133 +CONECT 62 63 134 135 +CONECT 63 64 136 137 +CONECT 64 138 139 140 +CONECT 65 66 66 67 67 +CONECT 65 68 +CONECT 69 70 70 71 71 +CONECT 69 72 +END diff --git a/structures_3d/JQRILFSKMMBYBO-UHFFFAOYSA-J.sdf b/structures_3d/JQRILFSKMMBYBO-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3bb95bfb5b6f1e3a3312048469a7b703e334207e --- /dev/null +++ b/structures_3d/JQRILFSKMMBYBO-UHFFFAOYSA-J.sdf @@ -0,0 +1,290 @@ + + RDKit 3D + +140144 0 0 0 0 0 0 0 0999 V2000 + 2.6463 6.8633 5.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6738 7.2828 4.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2525 6.1340 3.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4984 5.0214 3.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1406 3.9901 2.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8531 3.2934 1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2197 2.1649 1.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1417 2.2330 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1491 2.3775 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4198 2.5338 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7612 1.5346 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2430 2.0344 2.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6097 1.1671 3.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3958 -0.2095 3.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9485 -0.7482 2.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7457 0.1374 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6010 -0.3402 -0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8492 -0.8062 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3325 0.1294 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4686 -0.4380 -2.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7196 -0.8081 -1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9013 -1.2205 -2.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5031 -0.0619 -3.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7792 -2.2522 2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4249 -2.8411 2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3228 -3.6106 3.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1029 -4.1925 4.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0682 -3.8970 3.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0064 -3.1371 2.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2825 -2.8776 1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8715 -1.4793 1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6503 -0.4909 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0490 0.8465 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7139 1.9790 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2945 2.1425 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1383 2.3111 -2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1226 2.5259 -2.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2604 2.5329 -1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2744 2.8192 -4.5636 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8089 2.0261 -5.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6190 2.3467 -4.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0922 4.2661 -4.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9143 1.1222 1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2787 0.1163 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7094 -1.1571 2.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5890 0.4908 3.8191 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0671 1.6507 4.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7222 -0.7314 4.6088 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7313 0.7735 2.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0859 -0.8166 -0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9988 -1.5255 -1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7666 -0.5925 -2.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5686 -1.3737 -3.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3565 -0.4784 -4.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4766 0.3073 -3.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3335 1.0562 -4.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2649 -2.7155 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3173 -2.2069 0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9546 -3.0803 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0014 -4.1255 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6867 -5.1261 -2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2590 -4.5438 -3.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3125 -4.6153 -4.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9248 -3.7421 -4.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0597 -5.4041 5.3848 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3128 -5.3371 5.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0818 -4.9398 6.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3904 -6.6483 4.6859 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4797 1.8692 5.0204 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6127 0.7522 5.9526 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5962 2.9484 5.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7394 2.3130 4.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9921 7.7430 5.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5236 6.3601 4.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1707 6.1875 5.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7868 7.7387 4.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1482 8.0606 3.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1446 5.7208 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6115 6.5435 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1794 4.5011 4.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2935 5.4638 4.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6577 3.2386 3.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9184 4.4731 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6983 2.9159 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2382 4.0097 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2873 2.5733 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3630 3.5400 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3723 3.1029 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6296 -0.8558 4.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6276 -0.9213 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6631 -1.8001 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4894 0.3843 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6655 1.0727 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7167 0.3187 -3.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1071 -1.3207 -3.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4825 -1.6521 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0173 0.0295 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5974 -2.0149 -3.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6839 -1.6410 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8052 0.3247 -4.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4020 -0.3932 -4.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7881 0.7598 -2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0844 -2.5894 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5445 -2.7138 2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1973 -3.8025 4.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0130 -4.3048 3.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1227 -3.1649 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0575 -3.5855 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4050 1.8888 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9828 2.9370 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0012 2.2928 -2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2303 2.6902 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3416 2.1146 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9552 -1.9039 3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7018 -2.1533 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3894 -2.2015 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0675 0.0863 -3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4401 0.0276 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8799 -1.9884 -4.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2577 -2.0682 -3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7935 -1.1159 -5.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6742 0.2174 -5.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0583 1.0332 -3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1167 -0.3759 -3.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7306 1.7541 -5.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1113 1.6311 -4.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8300 0.3628 -5.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8248 -3.5874 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3183 -2.4343 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8251 -3.6226 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4521 -4.6968 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5082 -5.5973 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0180 -5.9332 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6129 -3.5167 -3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1459 -5.1371 -3.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8733 -4.3026 -5.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0080 -5.6563 -4.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6121 -4.1278 -3.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6572 -2.7108 -4.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4663 -3.7303 -5.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 15 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 37 39 1 0 + 39 40 2 0 + 39 41 2 0 + 39 42 1 0 + 33 43 2 0 + 43 44 1 0 + 44 45 2 0 + 44 46 1 0 + 46 47 2 0 + 46 48 2 0 + 46 49 1 0 + 32 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 29 57 2 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 27 65 1 0 + 65 66 2 0 + 65 67 2 0 + 65 68 1 0 + 13 69 1 0 + 69 70 2 0 + 69 71 2 0 + 69 72 1 0 + 35 8 2 0 + 38 9 2 0 + 16 11 1 0 + 57 25 1 0 + 45 31 1 0 + 1 73 1 0 + 1 74 1 0 + 1 75 1 0 + 2 76 1 0 + 2 77 1 0 + 3 78 1 0 + 3 79 1 0 + 4 80 1 0 + 4 81 1 0 + 5 82 1 0 + 5 83 1 0 + 6 84 1 0 + 6 85 1 0 + 10 86 1 0 + 10 87 1 0 + 12 88 1 0 + 14 89 1 0 + 18 90 1 0 + 18 91 1 0 + 19 92 1 0 + 19 93 1 0 + 20 94 1 0 + 20 95 1 0 + 21 96 1 0 + 21 97 1 0 + 22 98 1 0 + 22 99 1 0 + 23100 1 0 + 23101 1 0 + 23102 1 0 + 24103 1 0 + 24104 1 0 + 26105 1 0 + 28106 1 0 + 30107 1 0 + 30108 1 0 + 34109 1 0 + 34110 1 0 + 36111 1 0 + 38112 1 0 + 43113 1 0 + 45114 1 0 + 51115 1 0 + 51116 1 0 + 52117 1 0 + 52118 1 0 + 53119 1 0 + 53120 1 0 + 54121 1 0 + 54122 1 0 + 55123 1 0 + 55124 1 0 + 56125 1 0 + 56126 1 0 + 56127 1 0 + 59128 1 0 + 59129 1 0 + 60130 1 0 + 60131 1 0 + 61132 1 0 + 61133 1 0 + 62134 1 0 + 62135 1 0 + 63136 1 0 + 63137 1 0 + 64138 1 0 + 64139 1 0 + 64140 1 0 +M CHG 4 42 -1 49 -1 68 -1 72 -1 +M END diff --git a/structures_3d/JQRILFSKMMBYBO-UHFFFAOYSA-J.xyz b/structures_3d/JQRILFSKMMBYBO-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c83821400f7b7f5706796371d2174bf89cb94f79 --- /dev/null +++ b/structures_3d/JQRILFSKMMBYBO-UHFFFAOYSA-J.xyz @@ -0,0 +1,142 @@ +140 + +C 2.646344 6.863301 5.101580 +C 1.673825 7.282784 4.007958 +C 1.252470 6.133975 3.089773 +C 0.498373 5.021371 3.826107 +C -0.140561 3.990124 2.895781 +C 0.853122 3.293441 1.967751 +O 0.219715 2.164858 1.359235 +C 0.141720 2.232977 -0.007135 +C -1.149130 2.377479 -0.573164 +C -2.419818 2.533829 0.247928 +C -2.761223 1.534556 1.334409 +C -3.242999 2.034424 2.557160 +C -3.609676 1.167069 3.588839 +C -3.395844 -0.209462 3.468748 +C -2.948509 -0.748235 2.245674 +C -2.745734 0.137415 1.158381 +O -2.601024 -0.340227 -0.122696 +C -3.849177 -0.806204 -0.661410 +C -4.332524 0.129445 -1.767039 +C -5.468596 -0.437956 -2.623931 +C -6.719604 -0.808095 -1.819688 +C -7.901276 -1.220472 -2.701405 +C -8.503107 -0.061927 -3.486438 +C -2.779226 -2.252250 2.127071 +C -1.424943 -2.841084 2.487987 +C -1.322751 -3.610568 3.665094 +C -0.102944 -4.192463 4.031720 +C 1.068156 -3.897029 3.328377 +C 1.006358 -3.137067 2.147901 +C 2.282547 -2.877627 1.361574 +C 2.871538 -1.479275 1.444005 +C 2.650336 -0.490915 0.452654 +C 3.048984 0.846455 0.645869 +C 2.713854 1.979010 -0.302683 +C 1.294521 2.142506 -0.823749 +C 1.138257 2.311111 -2.218086 +C -0.122638 2.525857 -2.777628 +C -1.260443 2.532884 -1.970908 +S -0.274432 2.819212 -4.563617 +O 0.808917 2.026141 -5.139836 +O -1.619025 2.346706 -4.887480 +O -0.092232 4.266141 -4.658629 +C 3.914341 1.122249 1.718959 +C 4.278700 0.116260 2.619142 +C 3.709415 -1.157098 2.530597 +S 5.588981 0.490843 3.819117 +O 5.067105 1.650686 4.537984 +O 5.722235 -0.731424 4.608787 +O 6.731323 0.773463 2.946448 +O 2.085900 -0.816562 -0.757504 +C 2.998811 -1.525532 -1.606674 +C 3.766562 -0.592478 -2.541252 +C 4.568594 -1.373721 -3.583200 +C 5.356475 -0.478369 -4.546371 +C 6.476568 0.307258 -3.860583 +C 7.333543 1.056154 -4.871436 +C -0.264890 -2.715485 1.687217 +O -0.317282 -2.206918 0.415414 +C -0.954573 -3.080252 -0.525673 +C -0.001363 -4.125501 -1.110078 +C -0.686701 -5.126086 -2.046834 +C -1.259043 -4.543800 -3.344780 +C -0.312518 -4.615343 -4.548074 +C 0.924813 -3.742078 -4.430592 +S -0.059722 -5.404101 5.384835 +O 1.312798 -5.337137 5.884035 +O -1.081767 -4.939790 6.317167 +O -0.390401 -6.648260 4.685915 +S -4.479737 1.869226 5.020399 +O -4.612745 0.752217 5.952613 +O -3.596222 2.948398 5.456828 +O -5.739398 2.313017 4.420398 +H 2.992053 7.743048 5.654406 +H 3.523564 6.360145 4.681238 +H 2.170704 6.187513 5.821965 +H 0.786760 7.738701 4.466635 +H 2.148194 8.060645 3.396907 +H 2.144621 5.720797 2.601019 +H 0.611467 6.543515 2.297119 +H 1.179425 4.501055 4.512138 +H -0.293520 5.463755 4.442967 +H -0.657720 3.238572 3.507017 +H -0.918433 4.473078 2.290395 +H 1.698268 2.915941 2.555024 +H 1.238168 4.009657 1.229309 +H -3.287292 2.573295 -0.419721 +H -2.363017 3.540036 0.684946 +H -3.372269 3.102927 2.713671 +H -3.629639 -0.855825 4.311357 +H -4.627591 -0.921267 0.106989 +H -3.663087 -1.800130 -1.084376 +H -3.489411 0.384317 -2.421623 +H -4.665466 1.072735 -1.316769 +H -5.716728 0.318713 -3.377437 +H -5.107060 -1.320680 -3.168585 +H -6.482482 -1.652118 -1.159220 +H -7.017315 0.029491 -1.173475 +H -7.597363 -2.014908 -3.395990 +H -8.683862 -1.640985 -2.057531 +H -7.805167 0.324748 -4.234034 +H -9.402006 -0.393153 -4.013351 +H -8.788141 0.759804 -2.819597 +H -3.084436 -2.589379 1.136502 +H -3.544519 -2.713811 2.770031 +H -2.197256 -3.802501 4.284586 +H 2.013039 -4.304821 3.679609 +H 2.122736 -3.164873 0.319539 +H 3.057473 -3.585496 1.691158 +H 3.405010 1.888781 -1.150280 +H 2.982847 2.936962 0.160048 +H 2.001245 2.292815 -2.878741 +H -2.230348 2.690227 -2.436451 +H 4.341605 2.114608 1.852751 +H 3.955221 -1.903871 3.282222 +H 3.701774 -2.153333 -1.043666 +H 2.389427 -2.201536 -2.212661 +H 3.067502 0.086254 -3.041780 +H 4.440126 0.027571 -1.939713 +H 3.879863 -1.988443 -4.175989 +H 5.257674 -2.068218 -3.082187 +H 5.793450 -1.115898 -5.326571 +H 4.674161 0.217370 -5.050319 +H 6.058257 1.033205 -3.157252 +H 7.116689 -0.375875 -3.287409 +H 6.730637 1.754067 -5.461262 +H 8.111271 1.631103 -4.355578 +H 7.829997 0.362838 -5.557732 +H -1.824809 -3.587379 -0.103944 +H -1.318251 -2.434316 -1.330032 +H 0.825129 -3.622633 -1.616939 +H 0.452119 -4.696811 -0.292322 +H -1.508155 -5.597275 -1.490064 +H 0.017951 -5.933186 -2.282851 +H -1.612871 -3.516734 -3.208431 +H -2.145918 -5.137096 -3.606259 +H -0.873336 -4.302566 -5.438784 +H -0.007960 -5.656275 -4.719754 +H 1.612090 -4.127754 -3.670303 +H 0.657209 -2.710848 -4.177874 +H 1.466298 -3.730348 -5.381552 diff --git a/structures_3d/JRKICGRDRMAZLK-UHFFFAOYSA-L.pdb b/structures_3d/JRKICGRDRMAZLK-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b00d5546ab9896d99155f5a00f2854851c236033 --- /dev/null +++ b/structures_3d/JRKICGRDRMAZLK-UHFFFAOYSA-L.pdb @@ -0,0 +1,18 @@ +HETATM 1 O1 UNL 1 -1.960 -0.937 1.252 1.00 0.00 O1- +HETATM 2 S1 UNL 1 -1.959 0.306 0.482 1.00 0.00 S +HETATM 3 O2 UNL 1 -1.975 1.517 1.307 1.00 0.00 O +HETATM 4 O3 UNL 1 -2.956 0.331 -0.593 1.00 0.00 O +HETATM 5 O4 UNL 1 -0.523 0.351 -0.302 1.00 0.00 O +HETATM 6 O5 UNL 1 0.616 0.237 0.615 1.00 0.00 O +HETATM 7 S2 UNL 1 1.952 -0.354 -0.124 1.00 0.00 S +HETATM 8 O6 UNL 1 2.319 0.667 -1.109 1.00 0.00 O +HETATM 9 O7 UNL 1 1.554 -1.632 -0.714 1.00 0.00 O +HETATM 10 O8 UNL 1 2.931 -0.487 0.958 1.00 0.00 O1- +CONECT 1 2 +CONECT 2 3 3 4 4 +CONECT 2 5 +CONECT 5 6 +CONECT 6 7 +CONECT 7 8 8 9 9 +CONECT 7 10 +END diff --git a/structures_3d/JRKICGRDRMAZLK-UHFFFAOYSA-L.sdf b/structures_3d/JRKICGRDRMAZLK-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..53bb4b2e7a3deb4fbbae880447e694337ba71eef --- /dev/null +++ b/structures_3d/JRKICGRDRMAZLK-UHFFFAOYSA-L.sdf @@ -0,0 +1,25 @@ + + RDKit 3D + + 10 9 0 0 0 0 0 0 0 0999 V2000 + -1.9595 -0.9370 1.2519 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9592 0.3064 0.4818 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9748 1.5172 1.3069 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9556 0.3309 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5230 0.3507 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6157 0.2367 0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9518 -0.3537 -0.1239 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3193 0.6672 -1.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5544 -1.6318 -0.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9311 -0.4866 0.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 +M CHG 2 1 -1 10 -1 +M END diff --git a/structures_3d/JRKICGRDRMAZLK-UHFFFAOYSA-L.xyz b/structures_3d/JRKICGRDRMAZLK-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..58957e9d920dc26bb453319bff288fb834123016 --- /dev/null +++ b/structures_3d/JRKICGRDRMAZLK-UHFFFAOYSA-L.xyz @@ -0,0 +1,12 @@ +10 + +O -1.959532 -0.937042 1.251932 +S -1.959215 0.306439 0.481821 +O -1.974809 1.517172 1.306862 +O -2.955630 0.330900 -0.592788 +O -0.523023 0.350664 -0.302469 +O 0.615658 0.236699 0.614985 +S 1.951764 -0.353680 -0.123925 +O 2.319310 0.667204 -1.108561 +O 1.554395 -1.631793 -0.713711 +O 2.931081 -0.486564 0.958436 diff --git a/structures_3d/JRMUNVKIHCOMHV-UHFFFAOYSA-M.pdb b/structures_3d/JRMUNVKIHCOMHV-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e302405feab8f1bccf050ed42410cdf25a2d2e16 --- /dev/null +++ b/structures_3d/JRMUNVKIHCOMHV-UHFFFAOYSA-M.pdb @@ -0,0 +1,72 @@ +HETATM 1 C1 UNL 1 -3.077 2.498 0.412 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.149 1.311 0.633 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.220 0.329 -0.533 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.348 -0.933 -0.420 1.00 0.00 C +HETATM 5 N1 UNL 1 0.197 -0.762 -0.509 1.00 0.00 N1+ +HETATM 6 C5 UNL 1 0.879 -0.333 0.819 1.00 0.00 C +HETATM 7 C6 UNL 1 0.249 -0.873 2.104 1.00 0.00 C +HETATM 8 C7 UNL 1 1.146 -0.571 3.309 1.00 0.00 C +HETATM 9 C8 UNL 1 0.528 -1.074 4.604 1.00 0.00 C +HETATM 10 C9 UNL 1 0.832 -2.085 -1.054 1.00 0.00 C +HETATM 11 C10 UNL 1 0.770 -3.345 -0.186 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.580 -4.053 -0.104 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.439 -5.445 0.497 1.00 0.00 C +HETATM 14 C13 UNL 1 0.494 0.347 -1.593 1.00 0.00 C +HETATM 15 C14 UNL 1 1.979 0.547 -1.924 1.00 0.00 C +HETATM 16 C15 UNL 1 2.227 1.823 -2.738 1.00 0.00 C +HETATM 17 C16 UNL 1 1.559 1.810 -4.105 1.00 0.00 C +HETATM 18 BR1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 BR1- +HETATM 19 H1 UNL 1 -3.021 3.185 1.261 1.00 0.00 H +HETATM 20 H2 UNL 1 -2.799 3.050 -0.492 1.00 0.00 H +HETATM 21 H3 UNL 1 -4.117 2.170 0.309 1.00 0.00 H +HETATM 22 H4 UNL 1 -2.445 0.807 1.559 1.00 0.00 H +HETATM 23 H5 UNL 1 -1.134 1.691 0.767 1.00 0.00 H +HETATM 24 H6 UNL 1 -3.260 -0.019 -0.604 1.00 0.00 H +HETATM 25 H7 UNL 1 -2.039 0.848 -1.481 1.00 0.00 H +HETATM 26 H8 UNL 1 -1.623 -1.585 -1.258 1.00 0.00 H +HETATM 27 H9 UNL 1 -1.584 -1.461 0.503 1.00 0.00 H +HETATM 28 H10 UNL 1 1.926 -0.650 0.748 1.00 0.00 H +HETATM 29 H11 UNL 1 0.871 0.761 0.849 1.00 0.00 H +HETATM 30 H12 UNL 1 0.070 -1.948 2.058 1.00 0.00 H +HETATM 31 H13 UNL 1 -0.721 -0.401 2.279 1.00 0.00 H +HETATM 32 H14 UNL 1 2.125 -1.045 3.172 1.00 0.00 H +HETATM 33 H15 UNL 1 1.315 0.509 3.387 1.00 0.00 H +HETATM 34 H16 UNL 1 -0.439 -0.596 4.789 1.00 0.00 H +HETATM 35 H17 UNL 1 0.375 -2.158 4.571 1.00 0.00 H +HETATM 36 H18 UNL 1 1.185 -0.849 5.450 1.00 0.00 H +HETATM 37 H19 UNL 1 1.895 -1.874 -1.200 1.00 0.00 H +HETATM 38 H20 UNL 1 0.388 -2.269 -2.040 1.00 0.00 H +HETATM 39 H21 UNL 1 1.181 -3.165 0.811 1.00 0.00 H +HETATM 40 H22 UNL 1 1.473 -4.054 -0.646 1.00 0.00 H +HETATM 41 H23 UNL 1 -1.279 -3.495 0.522 1.00 0.00 H +HETATM 42 H24 UNL 1 -1.022 -4.139 -1.103 1.00 0.00 H +HETATM 43 H25 UNL 1 0.212 -6.075 -0.117 1.00 0.00 H +HETATM 44 H26 UNL 1 -0.017 -5.395 1.506 1.00 0.00 H +HETATM 45 H27 UNL 1 -1.417 -5.931 0.561 1.00 0.00 H +HETATM 46 H28 UNL 1 0.090 1.285 -1.202 1.00 0.00 H +HETATM 47 H29 UNL 1 -0.063 0.054 -2.490 1.00 0.00 H +HETATM 48 H30 UNL 1 2.362 -0.301 -2.502 1.00 0.00 H +HETATM 49 H31 UNL 1 2.578 0.617 -1.011 1.00 0.00 H +HETATM 50 H32 UNL 1 3.308 1.941 -2.878 1.00 0.00 H +HETATM 51 H33 UNL 1 1.884 2.698 -2.173 1.00 0.00 H +HETATM 52 H34 UNL 1 1.863 0.931 -4.682 1.00 0.00 H +HETATM 53 H35 UNL 1 1.844 2.703 -4.671 1.00 0.00 H +HETATM 54 H36 UNL 1 0.468 1.808 -4.017 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 22 23 +CONECT 3 4 24 25 +CONECT 4 5 26 27 +CONECT 5 6 10 14 +CONECT 6 7 28 29 +CONECT 7 8 30 31 +CONECT 8 9 32 33 +CONECT 9 34 35 36 +CONECT 10 11 37 38 +CONECT 11 12 39 40 +CONECT 12 13 41 42 +CONECT 13 43 44 45 +CONECT 14 15 46 47 +CONECT 15 16 48 49 +CONECT 16 17 50 51 +CONECT 17 52 53 54 +END diff --git a/structures_3d/JRMUNVKIHCOMHV-UHFFFAOYSA-M.sdf b/structures_3d/JRMUNVKIHCOMHV-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1cc19f8a4182f8efc78a48abc107eb34f669e298 --- /dev/null +++ b/structures_3d/JRMUNVKIHCOMHV-UHFFFAOYSA-M.sdf @@ -0,0 +1,112 @@ + + RDKit 3D + + 54 52 0 0 0 0 0 0 0 0999 V2000 + -3.0772 2.4976 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1491 1.3109 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2197 0.3289 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3484 -0.9325 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1974 -0.7622 -0.5085 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8794 -0.3332 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2490 -0.8727 2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1460 -0.5714 3.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5279 -1.0742 4.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8322 -2.0851 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7701 -3.3445 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5804 -4.0531 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4387 -5.4454 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4945 0.3475 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9791 0.5469 -1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2270 1.8231 -2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5590 1.8100 -4.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0209 3.1855 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7988 3.0497 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1166 2.1699 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4447 0.8072 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1342 1.6909 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2601 -0.0188 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0394 0.8484 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6229 -1.5848 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5841 -1.4614 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9261 -0.6502 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8714 0.7614 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0700 -1.9480 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7208 -0.4008 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1249 -1.0453 3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3147 0.5090 3.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4393 -0.5959 4.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3750 -2.1577 4.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1851 -0.8495 5.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8954 -1.8740 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3880 -2.2689 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1808 -3.1655 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4729 -4.0541 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2785 -3.4953 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0219 -4.1394 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2124 -6.0753 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0174 -5.3950 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4174 -5.9314 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0897 1.2853 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0625 0.0540 -2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3617 -0.3014 -2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5777 0.6167 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3081 1.9414 -2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8838 2.6976 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8627 0.9312 -4.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8444 2.7026 -4.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4685 1.8077 -4.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 5 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 5 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 2 23 1 0 + 3 24 1 0 + 3 25 1 0 + 4 26 1 0 + 4 27 1 0 + 6 28 1 0 + 6 29 1 0 + 7 30 1 0 + 7 31 1 0 + 8 32 1 0 + 8 33 1 0 + 9 34 1 0 + 9 35 1 0 + 9 36 1 0 + 10 37 1 0 + 10 38 1 0 + 11 39 1 0 + 11 40 1 0 + 12 41 1 0 + 12 42 1 0 + 13 43 1 0 + 13 44 1 0 + 13 45 1 0 + 14 46 1 0 + 14 47 1 0 + 15 48 1 0 + 15 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 17 53 1 0 + 17 54 1 0 +M CHG 2 5 1 18 -1 +M END diff --git a/structures_3d/JRMUNVKIHCOMHV-UHFFFAOYSA-M.xyz b/structures_3d/JRMUNVKIHCOMHV-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6632aeaa2cc0fa3371e865c40cffc514c74b3b41 --- /dev/null +++ b/structures_3d/JRMUNVKIHCOMHV-UHFFFAOYSA-M.xyz @@ -0,0 +1,56 @@ +54 + +C -3.077187 2.497553 0.411774 +C -2.149054 1.310931 0.632895 +C -2.219702 0.328937 -0.533498 +C -1.348386 -0.932526 -0.420049 +N 0.197414 -0.762206 -0.508539 +C 0.879352 -0.333222 0.818793 +C 0.249023 -0.872733 2.104495 +C 1.145969 -0.571388 3.309141 +C 0.527867 -1.074213 4.604263 +C 0.832195 -2.085051 -1.054211 +C 0.770126 -3.344537 -0.185561 +C -0.580443 -4.053074 -0.104066 +C -0.438738 -5.445443 0.497049 +C 0.494474 0.347484 -1.592820 +C 1.979121 0.546926 -1.923967 +C 2.226982 1.823082 -2.738051 +C 1.559021 1.810005 -4.104531 +Br -4.990559 0.713629 -2.431906 +H -3.020911 3.185470 1.261261 +H -2.798750 3.049749 -0.491539 +H -4.116605 2.169943 0.308673 +H -2.444650 0.807230 1.559116 +H -1.134157 1.690941 0.767191 +H -3.260066 -0.018763 -0.603833 +H -2.039401 0.848420 -1.480801 +H -1.622856 -1.584753 -1.257738 +H -1.584123 -1.461429 0.502635 +H 1.926067 -0.650223 0.747859 +H 0.871383 0.761423 0.849422 +H 0.069996 -1.948036 2.058277 +H -0.720835 -0.400752 2.279072 +H 2.124883 -1.045349 3.171839 +H 1.314749 0.509034 3.386789 +H -0.439331 -0.595944 4.788956 +H 0.375047 -2.157683 4.571107 +H 1.185055 -0.849477 5.450111 +H 1.895448 -1.873992 -1.200133 +H 0.388013 -2.268913 -2.039821 +H 1.180787 -3.165496 0.811013 +H 1.472905 -4.054130 -0.645949 +H -1.278520 -3.495292 0.521769 +H -1.021854 -4.139429 -1.103171 +H 0.212358 -6.075345 -0.117457 +H -0.017400 -5.395006 1.506216 +H -1.417419 -5.931448 0.560804 +H 0.089684 1.285259 -1.201646 +H -0.062541 0.053988 -2.489793 +H 2.361716 -0.301414 -2.501532 +H 2.577675 0.616713 -1.010503 +H 3.308114 1.941369 -2.878300 +H 1.883759 2.697582 -2.172989 +H 1.862653 0.931161 -4.681991 +H 1.844412 2.702563 -4.670524 +H 0.468458 1.807696 -4.017491 diff --git a/structures_3d/JRNGUTKWMSBIBF-UHFFFAOYSA-N.pdb b/structures_3d/JRNGUTKWMSBIBF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..883686901caf1235bc8f16eb41d876482edd1518 --- /dev/null +++ b/structures_3d/JRNGUTKWMSBIBF-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 -2.928 -0.016 0.326 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.684 0.838 -0.746 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.375 1.072 -1.169 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.290 0.454 -0.526 1.00 0.00 C +HETATM 5 C5 UNL 1 1.033 0.683 -0.945 1.00 0.00 C +HETATM 6 C6 UNL 1 2.084 0.055 -0.285 1.00 0.00 C +HETATM 7 C7 UNL 1 1.834 -0.797 0.785 1.00 0.00 C +HETATM 8 C8 UNL 1 0.538 -1.038 1.216 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.540 -0.416 0.566 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.863 -0.639 0.978 1.00 0.00 C +HETATM 11 O1 UNL 1 2.874 -1.409 1.425 1.00 0.00 O +HETATM 12 O2 UNL 1 3.387 0.245 -0.655 1.00 0.00 O +HETATM 13 H1 UNL 1 -3.947 -0.198 0.657 1.00 0.00 H +HETATM 14 H2 UNL 1 -3.514 1.323 -1.253 1.00 0.00 H +HETATM 15 H3 UNL 1 -1.209 1.743 -2.009 1.00 0.00 H +HETATM 16 H4 UNL 1 1.227 1.348 -1.780 1.00 0.00 H +HETATM 17 H5 UNL 1 0.375 -1.709 2.055 1.00 0.00 H +HETATM 18 H6 UNL 1 -2.073 -1.303 1.814 1.00 0.00 H +HETATM 19 H7 UNL 1 3.671 -1.093 0.955 1.00 0.00 H +HETATM 20 H8 UNL 1 3.402 0.859 -1.409 1.00 0.00 H +CONECT 1 2 2 10 13 +CONECT 2 3 14 +CONECT 3 4 4 15 +CONECT 4 5 9 +CONECT 5 6 6 16 +CONECT 6 7 12 +CONECT 7 8 8 11 +CONECT 8 9 17 +CONECT 9 10 10 +CONECT 10 18 +CONECT 11 19 +CONECT 12 20 +END diff --git a/structures_3d/JRNGUTKWMSBIBF-UHFFFAOYSA-N.sdf b/structures_3d/JRNGUTKWMSBIBF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..40fc62dad98a1207ce30d12c0cc151bf52c8b5ed --- /dev/null +++ b/structures_3d/JRNGUTKWMSBIBF-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -2.9278 -0.0158 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6843 0.8379 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3749 1.0718 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2902 0.4541 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0330 0.6825 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0836 0.0546 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8341 -0.7973 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5377 -1.0382 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5398 -0.4160 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8629 -0.6391 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8740 -1.4089 1.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3871 0.2446 -0.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9472 -0.1982 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5143 1.3229 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2091 1.7429 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2271 1.3478 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3750 -1.7088 2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0734 -1.3030 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6707 -1.0928 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4016 0.8587 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 7 11 1 0 + 6 12 1 0 + 10 1 1 0 + 9 4 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 5 16 1 0 + 8 17 1 0 + 10 18 1 0 + 11 19 1 0 + 12 20 1 0 +M END diff --git a/structures_3d/JRNGUTKWMSBIBF-UHFFFAOYSA-N.xyz b/structures_3d/JRNGUTKWMSBIBF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..38f8a96ceef87f27b5feaf3155558a066e994699 --- /dev/null +++ b/structures_3d/JRNGUTKWMSBIBF-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C -2.927803 -0.015839 0.326278 +C -2.684323 0.837921 -0.745589 +C -1.374910 1.071824 -1.169494 +C -0.290186 0.454133 -0.526157 +C 1.033020 0.682543 -0.944778 +C 2.083616 0.054626 -0.285334 +C 1.834071 -0.797256 0.784867 +C 0.537729 -1.038159 1.215983 +C -0.539839 -0.416014 0.566439 +C -1.862929 -0.639056 0.978466 +O 2.874024 -1.408879 1.425455 +O 3.387141 0.244625 -0.654819 +H -3.947169 -0.198215 0.656634 +H -3.514253 1.322945 -1.253036 +H -1.209123 1.742868 -2.009285 +H 1.227065 1.347786 -1.780423 +H 0.374994 -1.708768 2.054921 +H -2.073434 -1.303016 1.814262 +H 3.670691 -1.092769 0.954539 +H 3.401617 0.858701 -1.408930 diff --git a/structures_3d/JSDLOLMVNKROEB-UHFFFAOYSA-N.pdb b/structures_3d/JSDLOLMVNKROEB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..48fdc3a963fc8f77c297a835d656f1cb2f90f79e --- /dev/null +++ b/structures_3d/JSDLOLMVNKROEB-UHFFFAOYSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 -1.899 0.659 1.245 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.965 -0.051 -0.100 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -1.857 0.979 -1.215 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.320 -0.749 -0.213 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.866 -1.125 -0.221 1.00 0.00 C +HETATM 6 C5 UNL 1 0.567 -0.647 -0.135 1.00 0.00 C +HETATM 7 C6 UNL 1 1.267 -0.273 -1.295 1.00 0.00 C +HETATM 8 C7 UNL 1 2.592 0.171 -1.219 1.00 0.00 C +HETATM 9 C8 UNL 1 3.230 0.237 0.025 1.00 0.00 C +HETATM 10 N2 UNL 1 4.619 0.708 0.110 1.00 0.00 N1+ +HETATM 11 O1 UNL 1 5.177 1.037 -0.946 1.00 0.00 O1- +HETATM 12 O2 UNL 1 5.140 0.753 1.232 1.00 0.00 O +HETATM 13 C9 UNL 1 2.551 -0.143 1.189 1.00 0.00 C +HETATM 14 C10 UNL 1 1.227 -0.586 1.105 1.00 0.00 C +HETATM 15 H1 UNL 1 -1.926 -0.095 2.038 1.00 0.00 H +HETATM 16 H2 UNL 1 -0.977 1.244 1.296 1.00 0.00 H +HETATM 17 H3 UNL 1 -2.762 1.326 1.327 1.00 0.00 H +HETATM 18 H4 UNL 1 -1.856 0.454 -2.174 1.00 0.00 H +HETATM 19 H5 UNL 1 -2.720 1.649 -1.151 1.00 0.00 H +HETATM 20 H6 UNL 1 -0.937 1.554 -1.083 1.00 0.00 H +HETATM 21 H7 UNL 1 -3.402 -1.480 0.597 1.00 0.00 H +HETATM 22 H8 UNL 1 -4.109 0.004 -0.128 1.00 0.00 H +HETATM 23 H9 UNL 1 -3.372 -1.247 -1.186 1.00 0.00 H +HETATM 24 H10 UNL 1 -1.027 -1.636 -1.179 1.00 0.00 H +HETATM 25 H11 UNL 1 -1.056 -1.864 0.568 1.00 0.00 H +HETATM 26 H12 UNL 1 0.799 -0.333 -2.277 1.00 0.00 H +HETATM 27 H13 UNL 1 3.113 0.453 -2.133 1.00 0.00 H +HETATM 28 H14 UNL 1 3.041 -0.107 2.161 1.00 0.00 H +HETATM 29 H15 UNL 1 0.727 -0.893 2.022 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 4 5 +CONECT 3 18 19 20 +CONECT 4 21 22 23 +CONECT 5 6 24 25 +CONECT 6 7 14 14 +CONECT 7 8 8 26 +CONECT 8 9 27 +CONECT 9 10 13 13 +CONECT 10 11 12 12 +CONECT 13 14 28 +CONECT 14 29 +END diff --git a/structures_3d/JSDLOLMVNKROEB-UHFFFAOYSA-N.sdf b/structures_3d/JSDLOLMVNKROEB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6d1a344f2f6d2fd4053bf5b67672670dd28b18b1 --- /dev/null +++ b/structures_3d/JSDLOLMVNKROEB-UHFFFAOYSA-N.sdf @@ -0,0 +1,64 @@ + + RDKit 3D + + 29 29 0 0 0 0 0 0 0 0999 V2000 + -1.8985 0.6586 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9653 -0.0507 -0.0996 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8573 0.9794 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3197 -0.7494 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8656 -1.1247 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5665 -0.6472 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2673 -0.2729 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5916 0.1709 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2300 0.2375 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6195 0.7078 0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1767 1.0373 -0.9458 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1402 0.7534 1.2319 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5513 -0.1429 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2271 -0.5857 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9264 -0.0953 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9767 1.2438 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7619 1.3264 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8558 0.4538 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7204 1.6494 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9369 1.5539 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4020 -1.4795 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1091 0.0037 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3721 -1.2470 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0267 -1.6359 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0560 -1.8637 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7988 -0.3328 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1133 0.4526 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0413 -0.1073 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7268 -0.8932 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 2 0 + 9 13 2 0 + 13 14 1 0 + 14 6 2 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 3 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 4 22 1 0 + 4 23 1 0 + 5 24 1 0 + 5 25 1 0 + 7 26 1 0 + 8 27 1 0 + 13 28 1 0 + 14 29 1 0 +M CHG 3 2 1 10 1 11 -1 +M END diff --git a/structures_3d/JSDLOLMVNKROEB-UHFFFAOYSA-N.xyz b/structures_3d/JSDLOLMVNKROEB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dff37b35d47743c64939b8956d2b5df03713c8b7 --- /dev/null +++ b/structures_3d/JSDLOLMVNKROEB-UHFFFAOYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C -1.898524 0.658637 1.245471 +N -1.965297 -0.050657 -0.099568 +C -1.857335 0.979374 -1.214945 +C -3.319746 -0.749352 -0.213324 +C -0.865556 -1.124707 -0.221170 +C 0.566521 -0.647236 -0.134949 +C 1.267280 -0.272946 -1.294830 +C 2.591582 0.170946 -1.219004 +C 3.229985 0.237465 0.024979 +N 4.619454 0.707803 0.109557 +O 5.176666 1.037292 -0.945800 +O 5.140211 0.753384 1.231859 +C 2.551266 -0.142910 1.188650 +C 1.227103 -0.585724 1.104539 +H -1.926351 -0.095286 2.037523 +H -0.976711 1.243796 1.295517 +H -2.761874 1.326378 1.326894 +H -1.855849 0.453754 -2.174238 +H -2.720393 1.649380 -1.150880 +H -0.936891 1.553850 -1.082985 +H -3.401961 -1.479544 0.597293 +H -4.109061 0.003673 -0.128368 +H -3.372108 -1.247033 -1.186263 +H -1.026697 -1.635943 -1.179278 +H -1.055953 -1.863728 0.568069 +H 0.798816 -0.332792 -2.276648 +H 3.113254 0.452579 -2.133360 +H 3.041338 -0.107261 2.161308 +H 0.726832 -0.893191 2.022253 diff --git a/structures_3d/JSTAVQJNWSCMLF-UHFFFAOYSA-O.pdb b/structures_3d/JSTAVQJNWSCMLF-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3449a6957d2a69306a208169f4ae9d6bc949befb --- /dev/null +++ b/structures_3d/JSTAVQJNWSCMLF-UHFFFAOYSA-O.pdb @@ -0,0 +1,45 @@ +HETATM 1 C1 UNL 1 3.889 -1.450 -0.685 1.00 0.00 C +HETATM 2 C2 UNL 1 4.986 -0.554 -1.232 1.00 0.00 C +HETATM 3 N1 UNL 1 2.640 -0.732 -0.503 1.00 0.00 N +HETATM 4 C3 UNL 1 2.452 0.069 0.606 1.00 0.00 C +HETATM 5 O1 UNL 1 3.266 0.157 1.516 1.00 0.00 O +HETATM 6 C4 UNL 1 1.202 0.799 0.597 1.00 0.00 C +HETATM 7 C5 UNL 1 0.940 2.042 1.142 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.421 2.342 0.910 1.00 0.00 C +HETATM 9 C7 UNL 1 -1.004 1.244 0.299 1.00 0.00 C +HETATM 10 N2 UNL 1 0.014 0.340 0.073 1.00 0.00 N +HETATM 11 C8 UNL 1 -2.384 1.082 -0.067 1.00 0.00 C +HETATM 12 O2 UNL 1 -3.123 1.958 -0.491 1.00 0.00 O +HETATM 13 N3 UNL 1 -2.885 -0.223 0.158 1.00 0.00 N +HETATM 14 C9 UNL 1 -4.138 -0.620 -0.091 1.00 0.00 C +HETATM 15 N4 UNL 1 -5.043 0.190 -0.638 1.00 0.00 N1+ +HETATM 16 N5 UNL 1 -4.505 -1.873 0.209 1.00 0.00 N +HETATM 17 H1 UNL 1 4.197 -1.884 0.272 1.00 0.00 H +HETATM 18 H2 UNL 1 3.689 -2.268 -1.384 1.00 0.00 H +HETATM 19 H3 UNL 1 4.689 -0.114 -2.190 1.00 0.00 H +HETATM 20 H4 UNL 1 5.210 0.267 -0.544 1.00 0.00 H +HETATM 21 H5 UNL 1 5.904 -1.129 -1.388 1.00 0.00 H +HETATM 22 H6 UNL 1 2.148 -0.476 -1.347 1.00 0.00 H +HETATM 23 H7 UNL 1 1.671 2.669 1.642 1.00 0.00 H +HETATM 24 H8 UNL 1 -0.934 3.252 1.203 1.00 0.00 H +HETATM 25 H9 UNL 1 -0.071 -0.552 -0.398 1.00 0.00 H +HETATM 26 H10 UNL 1 -2.277 -0.875 0.626 1.00 0.00 H +HETATM 27 H11 UNL 1 -4.784 1.159 -0.845 1.00 0.00 H +HETATM 28 H12 UNL 1 -5.996 -0.086 -0.833 1.00 0.00 H +HETATM 29 H13 UNL 1 -3.880 -2.542 0.638 1.00 0.00 H +HETATM 30 H14 UNL 1 -5.451 -2.191 0.030 1.00 0.00 H +CONECT 1 2 3 17 18 +CONECT 2 19 20 21 +CONECT 3 4 22 +CONECT 4 5 5 6 +CONECT 6 7 7 10 +CONECT 7 8 23 +CONECT 8 9 9 24 +CONECT 9 10 11 +CONECT 10 25 +CONECT 11 12 12 13 +CONECT 13 14 26 +CONECT 14 15 15 16 +CONECT 15 27 28 +CONECT 16 29 30 +END diff --git a/structures_3d/JSTAVQJNWSCMLF-UHFFFAOYSA-O.sdf b/structures_3d/JSTAVQJNWSCMLF-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..de0772d76ea34a57b747b7586843a44c7517aa05 --- /dev/null +++ b/structures_3d/JSTAVQJNWSCMLF-UHFFFAOYSA-O.sdf @@ -0,0 +1,66 @@ + + RDKit 3D + + 30 30 0 0 0 0 0 0 0 0999 V2000 + 3.8887 -1.4505 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9861 -0.5543 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6396 -0.7322 -0.5032 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4516 0.0687 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2656 0.1568 1.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2017 0.7992 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9400 2.0420 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4212 2.3422 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0037 1.2443 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0136 0.3396 0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3845 1.0820 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1226 1.9578 -0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8847 -0.2228 0.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1375 -0.6202 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0434 0.1900 -0.6378 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5054 -1.8727 0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1975 -1.8844 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6888 -2.2683 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6888 -0.1142 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2100 0.2672 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9042 -1.1287 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1482 -0.4760 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6715 2.6687 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9339 3.2524 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0711 -0.5520 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2772 -0.8746 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7840 1.1585 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9957 -0.0856 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8799 -2.5422 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4512 -2.1908 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 10 6 1 0 + 1 17 1 0 + 1 18 1 0 + 2 19 1 0 + 2 20 1 0 + 2 21 1 0 + 3 22 1 0 + 7 23 1 0 + 8 24 1 0 + 10 25 1 0 + 13 26 1 0 + 15 27 1 0 + 15 28 1 0 + 16 29 1 0 + 16 30 1 0 +M CHG 1 15 1 +M END diff --git a/structures_3d/JSTAVQJNWSCMLF-UHFFFAOYSA-O.xyz b/structures_3d/JSTAVQJNWSCMLF-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9c576c2fb77d334b40c105ba5e17a9bc311e9deb --- /dev/null +++ b/structures_3d/JSTAVQJNWSCMLF-UHFFFAOYSA-O.xyz @@ -0,0 +1,32 @@ +30 + +C 3.888684 -1.450468 -0.684660 +C 4.986102 -0.554262 -1.231886 +N 2.639615 -0.732198 -0.503153 +C 2.451649 0.068687 0.606133 +O 3.265628 0.156829 1.515522 +C 1.201689 0.799206 0.596892 +C 0.940004 2.042014 1.141983 +C -0.421249 2.342167 0.909992 +C -1.003668 1.244286 0.298911 +N 0.013561 0.339553 0.072633 +C -2.384454 1.082011 -0.067101 +O -3.122616 1.957763 -0.491012 +N -2.884683 -0.222850 0.157806 +C -4.137543 -0.620179 -0.091472 +N -5.043413 0.190037 -0.637781 +N -4.505373 -1.872749 0.209075 +H 4.197483 -1.884392 0.272338 +H 3.688843 -2.268287 -1.384100 +H 4.688796 -0.114155 -2.189554 +H 5.209984 0.267155 -0.543733 +H 5.904226 -1.128726 -1.388138 +H 2.148231 -0.475977 -1.346818 +H 1.671486 2.668698 1.642104 +H -0.933887 3.252436 1.203074 +H -0.071113 -0.551971 -0.397923 +H -2.277221 -0.874552 0.626164 +H -4.784038 1.158526 -0.844749 +H -5.995654 -0.085574 -0.833438 +H -3.879892 -2.542190 0.638369 +H -5.451177 -2.190837 0.030180 diff --git a/structures_3d/JSZMPNBCMSNMSV-UHFFFAOYSA-N.pdb b/structures_3d/JSZMPNBCMSNMSV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..55cc519d92b012e5b7a6a02626dd5c3bb024a217 --- /dev/null +++ b/structures_3d/JSZMPNBCMSNMSV-UHFFFAOYSA-N.pdb @@ -0,0 +1,139 @@ +HETATM 1 O1 UNL 1 0.116 0.587 3.021 1.00 0.00 O +HETATM 2 C1 UNL 1 1.000 0.918 2.027 1.00 0.00 C +HETATM 3 C2 UNL 1 1.212 2.240 1.607 1.00 0.00 C +HETATM 4 C3 UNL 1 2.146 2.457 0.570 1.00 0.00 C +HETATM 5 C4 UNL 1 2.814 1.403 -0.056 1.00 0.00 C +HETATM 6 C5 UNL 1 2.597 0.107 0.396 1.00 0.00 C +HETATM 7 C6 UNL 1 1.679 -0.155 1.427 1.00 0.00 C +HETATM 8 C7 UNL 1 1.379 -1.599 1.781 1.00 0.00 C +HETATM 9 C8 UNL 1 0.392 -2.216 0.809 1.00 0.00 C +HETATM 10 C9 UNL 1 0.898 -2.961 -0.271 1.00 0.00 C +HETATM 11 C10 UNL 1 0.033 -3.465 -1.244 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.344 -3.242 -1.163 1.00 0.00 C +HETATM 13 C12 UNL 1 -1.876 -2.505 -0.092 1.00 0.00 C +HETATM 14 C13 UNL 1 -0.997 -2.005 0.887 1.00 0.00 C +HETATM 15 O2 UNL 1 -1.556 -1.288 1.914 1.00 0.00 O +HETATM 16 C14 UNL 1 -3.358 -2.189 -0.068 1.00 0.00 C +HETATM 17 C15 UNL 1 -3.680 -0.843 -0.693 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.787 0.343 0.060 1.00 0.00 C +HETATM 19 C17 UNL 1 -4.034 1.588 -0.544 1.00 0.00 C +HETATM 20 C18 UNL 1 -4.164 2.893 0.225 1.00 0.00 C +HETATM 21 C19 UNL 1 -3.206 3.134 1.377 1.00 0.00 C +HETATM 22 C20 UNL 1 -1.811 3.216 1.232 1.00 0.00 C +HETATM 23 C21 UNL 1 -0.967 3.439 2.335 1.00 0.00 C +HETATM 24 C22 UNL 1 0.545 3.467 2.208 1.00 0.00 C +HETATM 25 C23 UNL 1 -1.545 3.638 3.600 1.00 0.00 C +HETATM 26 C24 UNL 1 -2.929 3.563 3.757 1.00 0.00 C +HETATM 27 C25 UNL 1 -3.755 3.316 2.661 1.00 0.00 C +HETATM 28 S1 UNL 1 -3.635 3.800 5.366 1.00 0.00 S +HETATM 29 O3 UNL 1 -5.052 4.051 5.216 1.00 0.00 O +HETATM 30 O4 UNL 1 -2.775 4.698 6.105 1.00 0.00 O +HETATM 31 O5 UNL 1 -3.526 2.339 6.043 1.00 0.00 O +HETATM 32 O6 UNL 1 -1.211 3.098 0.010 1.00 0.00 O +HETATM 33 C26 UNL 1 -4.229 1.623 -1.935 1.00 0.00 C +HETATM 34 C27 UNL 1 -4.141 0.452 -2.692 1.00 0.00 C +HETATM 35 C28 UNL 1 -3.853 -0.771 -2.086 1.00 0.00 C +HETATM 36 S2 UNL 1 -4.420 0.544 -4.441 1.00 0.00 S +HETATM 37 O7 UNL 1 -3.583 1.597 -4.971 1.00 0.00 O +HETATM 38 O8 UNL 1 -4.409 -0.798 -4.984 1.00 0.00 O +HETATM 39 O9 UNL 1 -5.955 1.029 -4.558 1.00 0.00 O +HETATM 40 O10 UNL 1 -3.663 0.307 1.421 1.00 0.00 O +HETATM 41 S3 UNL 1 0.685 -4.345 -2.638 1.00 0.00 S +HETATM 42 O11 UNL 1 2.125 -4.416 -2.514 1.00 0.00 O +HETATM 43 O12 UNL 1 0.054 -3.834 -3.835 1.00 0.00 O +HETATM 44 O13 UNL 1 0.125 -5.847 -2.455 1.00 0.00 O +HETATM 45 N1 UNL 1 3.765 1.719 -1.069 1.00 0.00 N +HETATM 46 S4 UNL 1 3.916 0.794 -2.470 1.00 0.00 S +HETATM 47 O14 UNL 1 2.629 0.221 -2.800 1.00 0.00 O +HETATM 48 O15 UNL 1 4.649 1.612 -3.413 1.00 0.00 O +HETATM 49 C29 UNL 1 5.013 -0.518 -1.988 1.00 0.00 C +HETATM 50 C30 UNL 1 4.667 -1.845 -2.259 1.00 0.00 C +HETATM 51 C31 UNL 1 5.511 -2.878 -1.842 1.00 0.00 C +HETATM 52 C32 UNL 1 6.699 -2.583 -1.158 1.00 0.00 C +HETATM 53 C33 UNL 1 7.041 -1.247 -0.901 1.00 0.00 C +HETATM 54 C34 UNL 1 6.200 -0.212 -1.316 1.00 0.00 C +HETATM 55 C35 UNL 1 7.622 -3.646 -0.689 1.00 0.00 C +HETATM 56 O16 UNL 1 8.685 -3.464 -0.126 1.00 0.00 O +HETATM 57 O17 UNL 1 7.160 -4.884 -0.931 1.00 0.00 O +HETATM 58 H1 UNL 1 -0.378 1.383 3.270 1.00 0.00 H +HETATM 59 H2 UNL 1 2.330 3.474 0.229 1.00 0.00 H +HETATM 60 H3 UNL 1 3.119 -0.730 -0.051 1.00 0.00 H +HETATM 61 H4 UNL 1 2.316 -2.171 1.775 1.00 0.00 H +HETATM 62 H5 UNL 1 1.017 -1.703 2.811 1.00 0.00 H +HETATM 63 H6 UNL 1 1.970 -3.127 -0.365 1.00 0.00 H +HETATM 64 H7 UNL 1 -1.998 -3.618 -1.947 1.00 0.00 H +HETATM 65 H8 UNL 1 -0.842 -0.810 2.389 1.00 0.00 H +HETATM 66 H9 UNL 1 -3.750 -2.254 0.955 1.00 0.00 H +HETATM 67 H10 UNL 1 -3.907 -2.975 -0.606 1.00 0.00 H +HETATM 68 H11 UNL 1 -5.202 2.951 0.575 1.00 0.00 H +HETATM 69 H12 UNL 1 -4.037 3.742 -0.462 1.00 0.00 H +HETATM 70 H13 UNL 1 0.797 4.365 1.628 1.00 0.00 H +HETATM 71 H14 UNL 1 1.004 3.621 3.194 1.00 0.00 H +HETATM 72 H15 UNL 1 -0.916 3.841 4.466 1.00 0.00 H +HETATM 73 H16 UNL 1 -4.834 3.262 2.798 1.00 0.00 H +HETATM 74 H17 UNL 1 -4.439 2.040 6.241 1.00 0.00 H +HETATM 75 H18 UNL 1 -1.761 2.542 -0.567 1.00 0.00 H +HETATM 76 H19 UNL 1 -4.451 2.565 -2.436 1.00 0.00 H +HETATM 77 H20 UNL 1 -3.772 -1.672 -2.692 1.00 0.00 H +HETATM 78 H21 UNL 1 -6.410 0.412 -5.170 1.00 0.00 H +HETATM 79 H22 UNL 1 -3.001 -0.383 1.642 1.00 0.00 H +HETATM 80 H23 UNL 1 0.024 -6.236 -3.350 1.00 0.00 H +HETATM 81 H24 UNL 1 3.953 2.702 -1.264 1.00 0.00 H +HETATM 82 H25 UNL 1 3.749 -2.088 -2.791 1.00 0.00 H +HETATM 83 H26 UNL 1 5.231 -3.908 -2.059 1.00 0.00 H +HETATM 84 H27 UNL 1 7.964 -1.011 -0.376 1.00 0.00 H +HETATM 85 H28 UNL 1 6.472 0.821 -1.112 1.00 0.00 H +HETATM 86 H29 UNL 1 7.856 -5.474 -0.575 1.00 0.00 H +CONECT 1 2 58 +CONECT 2 3 7 7 +CONECT 3 4 4 24 +CONECT 4 5 59 +CONECT 5 6 6 45 +CONECT 6 7 60 +CONECT 7 8 +CONECT 8 9 61 62 +CONECT 9 10 10 14 +CONECT 10 11 63 +CONECT 11 12 12 41 +CONECT 12 13 64 +CONECT 13 14 14 16 +CONECT 14 15 +CONECT 15 65 +CONECT 16 17 66 67 +CONECT 17 18 35 35 +CONECT 18 19 19 40 +CONECT 19 20 33 +CONECT 20 21 68 69 +CONECT 21 22 22 27 +CONECT 22 23 32 +CONECT 23 24 25 25 +CONECT 24 70 71 +CONECT 25 26 72 +CONECT 26 27 27 28 +CONECT 27 73 +CONECT 28 29 29 30 30 +CONECT 28 31 +CONECT 31 74 +CONECT 32 75 +CONECT 33 34 34 76 +CONECT 34 35 36 +CONECT 35 77 +CONECT 36 37 37 38 38 +CONECT 36 39 +CONECT 39 78 +CONECT 40 79 +CONECT 41 42 42 43 43 +CONECT 41 44 +CONECT 44 80 +CONECT 45 46 81 +CONECT 46 47 47 48 48 +CONECT 46 49 +CONECT 49 50 54 54 +CONECT 50 51 51 82 +CONECT 51 52 83 +CONECT 52 53 53 55 +CONECT 53 54 84 +CONECT 54 85 +CONECT 55 56 56 57 +CONECT 57 86 +END diff --git a/structures_3d/JSZMPNBCMSNMSV-UHFFFAOYSA-N.sdf b/structures_3d/JSZMPNBCMSNMSV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2baa4ea289629ecbbfae8addebd329998ded9a63 --- /dev/null +++ b/structures_3d/JSZMPNBCMSNMSV-UHFFFAOYSA-N.sdf @@ -0,0 +1,182 @@ + + RDKit 3D + + 86 91 0 0 0 0 0 0 0 0999 V2000 + 0.1161 0.5872 3.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0005 0.9179 2.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2122 2.2404 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1456 2.4575 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8140 1.4026 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5967 0.1067 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6789 -0.1554 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3789 -1.5988 1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3921 -2.2163 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8978 -2.9612 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0326 -3.4648 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3436 -3.2418 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8756 -2.5051 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9972 -2.0052 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5561 -1.2878 1.9139 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3579 -2.1891 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6799 -0.8435 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7873 0.3429 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0343 1.5885 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1636 2.8931 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2064 3.1340 1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8107 3.2162 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9669 3.4392 2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5452 3.4675 2.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5448 3.6384 3.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9287 3.5634 3.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7553 3.3163 2.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6349 3.8004 5.3663 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0521 4.0513 5.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7747 4.6980 6.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5262 2.3394 6.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2109 3.0978 0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2288 1.6225 -1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1409 0.4517 -2.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8529 -0.7712 -2.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4200 0.5442 -4.4410 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5832 1.5972 -4.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4089 -0.7976 -4.9842 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9546 1.0290 -4.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6626 0.3067 1.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6847 -4.3446 -2.6382 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1251 -4.4156 -2.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0539 -3.8337 -3.8346 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1253 -5.8467 -2.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7652 1.7187 -1.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9159 0.7939 -2.4701 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6294 0.2208 -2.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6487 1.6116 -3.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0132 -0.5183 -1.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6674 -1.8452 -2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5115 -2.8780 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6987 -2.5834 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0410 -1.2475 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1997 -0.2119 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6215 -3.6456 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6852 -3.4639 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1595 -4.8842 -0.9315 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3784 1.3834 3.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3296 3.4739 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1186 -0.7301 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3161 -2.1706 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0170 -1.7027 2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9700 -3.1267 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9977 -3.6184 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8423 -0.8099 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7497 -2.2541 0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9073 -2.9746 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2024 2.9514 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0373 3.7417 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7972 4.3647 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0041 3.6209 3.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9159 3.8406 4.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8337 3.2622 2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4391 2.0401 6.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7605 2.5425 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4510 2.5648 -2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7720 -1.6718 -2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4099 0.4117 -5.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0008 -0.3826 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0239 -6.2365 -3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9526 2.7021 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7485 -2.0879 -2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2310 -3.9083 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9642 -1.0114 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4724 0.8212 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8555 -5.4742 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 23 25 2 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 2 0 + 28 30 2 0 + 28 31 1 0 + 22 32 1 0 + 19 33 1 0 + 33 34 2 0 + 34 35 1 0 + 34 36 1 0 + 36 37 2 0 + 36 38 2 0 + 36 39 1 0 + 18 40 1 0 + 11 41 1 0 + 41 42 2 0 + 41 43 2 0 + 41 44 1 0 + 5 45 1 0 + 45 46 1 0 + 46 47 2 0 + 46 48 2 0 + 46 49 1 0 + 49 50 1 0 + 50 51 2 0 + 51 52 1 0 + 52 53 2 0 + 53 54 1 0 + 52 55 1 0 + 55 56 2 0 + 55 57 1 0 + 7 2 2 0 + 14 9 1 0 + 35 17 2 0 + 54 49 2 0 + 24 3 1 0 + 27 21 1 0 + 1 58 1 0 + 4 59 1 0 + 6 60 1 0 + 8 61 1 0 + 8 62 1 0 + 10 63 1 0 + 12 64 1 0 + 15 65 1 0 + 16 66 1 0 + 16 67 1 0 + 20 68 1 0 + 20 69 1 0 + 24 70 1 0 + 24 71 1 0 + 25 72 1 0 + 27 73 1 0 + 31 74 1 0 + 32 75 1 0 + 33 76 1 0 + 35 77 1 0 + 39 78 1 0 + 40 79 1 0 + 44 80 1 0 + 45 81 1 0 + 50 82 1 0 + 51 83 1 0 + 53 84 1 0 + 54 85 1 0 + 57 86 1 0 +M END diff --git a/structures_3d/JSZMPNBCMSNMSV-UHFFFAOYSA-N.xyz b/structures_3d/JSZMPNBCMSNMSV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..48a489446032e24e630c663e3bf5669dd5539ac0 --- /dev/null +++ b/structures_3d/JSZMPNBCMSNMSV-UHFFFAOYSA-N.xyz @@ -0,0 +1,88 @@ +86 + +O 0.116068 0.587215 3.021219 +C 1.000478 0.917902 2.027171 +C 1.212228 2.240354 1.606637 +C 2.145554 2.457452 0.569722 +C 2.813982 1.402648 -0.055645 +C 2.596655 0.106673 0.395680 +C 1.678929 -0.155371 1.426982 +C 1.378904 -1.598771 1.780775 +C 0.392094 -2.216346 0.808549 +C 0.897818 -2.961222 -0.271041 +C 0.032598 -3.464843 -1.243848 +C -1.343620 -3.241758 -1.162909 +C -1.875636 -2.505052 -0.091880 +C -0.997237 -2.005161 0.886763 +O -1.556093 -1.287823 1.913853 +C -3.357886 -2.189074 -0.068159 +C -3.679876 -0.843466 -0.693323 +C -3.787310 0.342949 0.060404 +C -4.034285 1.588456 -0.543687 +C -4.163579 2.893100 0.224634 +C -3.206436 3.133967 1.377443 +C -1.810659 3.216159 1.231634 +C -0.966910 3.439221 2.335034 +C 0.545235 3.467477 2.208498 +C -1.544820 3.638382 3.600081 +C -2.928713 3.563430 3.756618 +C -3.755298 3.316281 2.660685 +S -3.634935 3.800377 5.366345 +O -5.052102 4.051347 5.216146 +O -2.774654 4.698042 6.104506 +O -3.526201 2.339405 6.042677 +O -1.210928 3.097795 0.010435 +C -4.228827 1.622527 -1.935291 +C -4.140935 0.451736 -2.692227 +C -3.852945 -0.771234 -2.086244 +S -4.419988 0.544185 -4.441003 +O -3.583196 1.597231 -4.970826 +O -4.408892 -0.797559 -4.984172 +O -5.954638 1.028965 -4.557555 +O -3.662635 0.306668 1.421388 +S 0.684667 -4.344555 -2.638182 +O 2.125062 -4.415597 -2.514220 +O 0.053866 -3.833725 -3.834575 +O 0.125312 -5.846663 -2.455185 +N 3.765185 1.718717 -1.068642 +S 3.915898 0.793850 -2.470068 +O 2.629449 0.220758 -2.799689 +O 4.648734 1.611622 -3.412973 +C 5.013228 -0.518257 -1.987604 +C 4.667353 -1.845220 -2.259397 +C 5.511455 -2.878036 -1.842381 +C 6.698703 -2.583362 -1.158252 +C 7.040995 -1.247465 -0.901342 +C 6.199744 -0.211919 -1.316279 +C 7.621536 -3.645618 -0.689488 +O 8.685171 -3.463898 -0.126355 +O 7.159521 -4.884213 -0.931459 +H -0.378410 1.383357 3.269647 +H 2.329646 3.473891 0.229217 +H 3.118614 -0.730065 -0.050519 +H 2.316149 -2.170642 1.775107 +H 1.016953 -1.702679 2.810841 +H 1.970036 -3.126734 -0.364740 +H -1.997682 -3.618402 -1.947368 +H -0.842275 -0.809949 2.389177 +H -3.749746 -2.254067 0.954921 +H -3.907346 -2.974582 -0.606017 +H -5.202369 2.951396 0.574637 +H -4.037293 3.741678 -0.462112 +H 0.797155 4.364703 1.627798 +H 1.004133 3.620947 3.194099 +H -0.915913 3.840635 4.466124 +H -4.833707 3.262151 2.797848 +H -4.439104 2.040084 6.241252 +H -1.760507 2.542451 -0.567426 +H -4.451022 2.564778 -2.436062 +H -3.772012 -1.671761 -2.691936 +H -6.409940 0.411700 -5.169825 +H -3.000783 -0.382635 1.641940 +H 0.023943 -6.236474 -3.349550 +H 3.952578 2.702115 -1.263685 +H 3.748526 -2.087947 -2.790872 +H 5.231010 -3.908287 -2.059422 +H 7.964229 -1.011364 -0.375972 +H 6.472408 0.821190 -1.112185 +H 7.855542 -5.474172 -0.574893 diff --git a/structures_3d/JTGRGVHZSMTDPE-UHFFFAOYSA-N.pdb b/structures_3d/JTGRGVHZSMTDPE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d9a7e8235a283067d1ba5d073f10d371d03460b6 --- /dev/null +++ b/structures_3d/JTGRGVHZSMTDPE-UHFFFAOYSA-N.pdb @@ -0,0 +1,185 @@ +HETATM 1 C1 UNL 1 2.015 5.315 -0.816 1.00 0.00 C +HETATM 2 O1 UNL 1 2.137 4.409 -1.904 1.00 0.00 O +HETATM 3 C2 UNL 1 2.789 3.226 -1.678 1.00 0.00 C +HETATM 4 C3 UNL 1 2.683 2.224 -2.648 1.00 0.00 C +HETATM 5 C4 UNL 1 3.444 1.054 -2.531 1.00 0.00 C +HETATM 6 C5 UNL 1 4.255 0.803 -1.408 1.00 0.00 C +HETATM 7 C6 UNL 1 5.073 -0.471 -1.379 1.00 0.00 C +HETATM 8 C7 UNL 1 4.319 -1.718 -0.963 1.00 0.00 C +HETATM 9 C8 UNL 1 3.675 -2.463 -1.979 1.00 0.00 C +HETATM 10 C9 UNL 1 2.970 -3.643 -1.711 1.00 0.00 C +HETATM 11 C10 UNL 1 2.864 -4.062 -0.384 1.00 0.00 C +HETATM 12 C11 UNL 1 3.524 -3.355 0.628 1.00 0.00 C +HETATM 13 C12 UNL 1 4.257 -2.182 0.364 1.00 0.00 C +HETATM 14 C13 UNL 1 4.937 -1.493 1.533 1.00 0.00 C +HETATM 15 C14 UNL 1 4.054 -0.493 2.252 1.00 0.00 C +HETATM 16 C15 UNL 1 3.167 -0.987 3.237 1.00 0.00 C +HETATM 17 C16 UNL 1 2.247 -0.160 3.891 1.00 0.00 C +HETATM 18 C17 UNL 1 2.203 1.195 3.554 1.00 0.00 C +HETATM 19 C18 UNL 1 3.127 1.709 2.641 1.00 0.00 C +HETATM 20 C19 UNL 1 4.056 0.886 1.972 1.00 0.00 C +HETATM 21 C20 UNL 1 4.969 1.537 0.951 1.00 0.00 C +HETATM 22 C21 UNL 1 4.279 1.762 -0.379 1.00 0.00 C +HETATM 23 C22 UNL 1 3.576 2.977 -0.551 1.00 0.00 C +HETATM 24 O2 UNL 1 1.315 2.125 4.036 1.00 0.00 O +HETATM 25 C23 UNL 1 -0.023 1.642 4.212 1.00 0.00 C +HETATM 26 C24 UNL 1 -1.014 2.740 3.820 1.00 0.00 C +HETATM 27 O3 UNL 1 -2.359 2.442 4.225 1.00 0.00 O +HETATM 28 C25 UNL 1 -2.962 1.546 3.382 1.00 0.00 C +HETATM 29 C26 UNL 1 -3.036 0.201 3.724 1.00 0.00 C +HETATM 30 C27 UNL 1 -3.652 -0.704 2.865 1.00 0.00 C +HETATM 31 C28 UNL 1 -4.260 -0.272 1.666 1.00 0.00 C +HETATM 32 C29 UNL 1 -4.887 -1.330 0.780 1.00 0.00 C +HETATM 33 C30 UNL 1 -3.927 -1.940 -0.220 1.00 0.00 C +HETATM 34 C31 UNL 1 -3.097 -2.987 0.224 1.00 0.00 C +HETATM 35 C32 UNL 1 -2.176 -3.591 -0.630 1.00 0.00 C +HETATM 36 C33 UNL 1 -2.084 -3.207 -1.968 1.00 0.00 C +HETATM 37 C34 UNL 1 -2.895 -2.162 -2.415 1.00 0.00 C +HETATM 38 C35 UNL 1 -3.816 -1.512 -1.559 1.00 0.00 C +HETATM 39 C36 UNL 1 -4.637 -0.378 -2.141 1.00 0.00 C +HETATM 40 C37 UNL 1 -3.933 0.963 -2.124 1.00 0.00 C +HETATM 41 C38 UNL 1 -3.116 1.287 -3.226 1.00 0.00 C +HETATM 42 C39 UNL 1 -2.435 2.503 -3.290 1.00 0.00 C +HETATM 43 C40 UNL 1 -2.570 3.448 -2.271 1.00 0.00 C +HETATM 44 C41 UNL 1 -3.370 3.131 -1.170 1.00 0.00 C +HETATM 45 C42 UNL 1 -4.063 1.901 -1.078 1.00 0.00 C +HETATM 46 C43 UNL 1 -4.947 1.682 0.134 1.00 0.00 C +HETATM 47 C44 UNL 1 -4.251 1.106 1.351 1.00 0.00 C +HETATM 48 C45 UNL 1 -3.594 2.000 2.225 1.00 0.00 C +HETATM 49 O4 UNL 1 -1.888 4.625 -2.439 1.00 0.00 O +HETATM 50 C46 UNL 1 -2.040 5.621 -1.440 1.00 0.00 C +HETATM 51 O5 UNL 1 -1.706 2.802 -4.414 1.00 0.00 O +HETATM 52 C47 UNL 1 -0.433 2.141 -4.430 1.00 0.00 C +HETATM 53 C48 UNL 1 0.594 2.853 -3.553 1.00 0.00 C +HETATM 54 O6 UNL 1 1.887 2.271 -3.768 1.00 0.00 O +HETATM 55 O7 UNL 1 -1.190 -3.900 -2.740 1.00 0.00 O +HETATM 56 C49 UNL 1 -1.159 -3.603 -4.128 1.00 0.00 C +HETATM 57 O8 UNL 1 -1.430 -4.619 -0.115 1.00 0.00 O +HETATM 58 C50 UNL 1 -0.067 -4.222 0.102 1.00 0.00 C +HETATM 59 C51 UNL 1 0.855 -5.343 -0.376 1.00 0.00 C +HETATM 60 O9 UNL 1 2.216 -5.191 0.046 1.00 0.00 O +HETATM 61 O10 UNL 1 -2.434 -0.263 4.862 1.00 0.00 O +HETATM 62 C52 UNL 1 -3.385 -0.339 5.924 1.00 0.00 C +HETATM 63 O11 UNL 1 1.428 -0.601 4.897 1.00 0.00 O +HETATM 64 C53 UNL 1 1.017 -1.963 4.820 1.00 0.00 C +HETATM 65 O12 UNL 1 2.399 -4.431 -2.673 1.00 0.00 O +HETATM 66 C54 UNL 1 2.652 -4.107 -4.033 1.00 0.00 C +HETATM 67 H1 UNL 1 2.986 5.750 -0.559 1.00 0.00 H +HETATM 68 H2 UNL 1 1.358 6.132 -1.133 1.00 0.00 H +HETATM 69 H3 UNL 1 1.551 4.834 0.052 1.00 0.00 H +HETATM 70 H4 UNL 1 3.381 0.322 -3.333 1.00 0.00 H +HETATM 71 H5 UNL 1 5.481 -0.631 -2.388 1.00 0.00 H +HETATM 72 H6 UNL 1 5.983 -0.351 -0.785 1.00 0.00 H +HETATM 73 H7 UNL 1 3.755 -2.098 -2.998 1.00 0.00 H +HETATM 74 H8 UNL 1 3.459 -3.740 1.644 1.00 0.00 H +HETATM 75 H9 UNL 1 5.890 -1.053 1.232 1.00 0.00 H +HETATM 76 H10 UNL 1 5.251 -2.260 2.257 1.00 0.00 H +HETATM 77 H11 UNL 1 3.219 -2.042 3.490 1.00 0.00 H +HETATM 78 H12 UNL 1 3.092 2.776 2.428 1.00 0.00 H +HETATM 79 H13 UNL 1 5.303 2.506 1.353 1.00 0.00 H +HETATM 80 H14 UNL 1 5.910 0.994 0.832 1.00 0.00 H +HETATM 81 H15 UNL 1 3.657 3.723 0.233 1.00 0.00 H +HETATM 82 H16 UNL 1 -0.168 1.374 5.264 1.00 0.00 H +HETATM 83 H17 UNL 1 -0.225 0.765 3.586 1.00 0.00 H +HETATM 84 H18 UNL 1 -0.954 2.954 2.745 1.00 0.00 H +HETATM 85 H19 UNL 1 -0.732 3.673 4.322 1.00 0.00 H +HETATM 86 H20 UNL 1 -3.643 -1.759 3.127 1.00 0.00 H +HETATM 87 H21 UNL 1 -5.275 -2.137 1.419 1.00 0.00 H +HETATM 88 H22 UNL 1 -5.797 -0.961 0.300 1.00 0.00 H +HETATM 89 H23 UNL 1 -3.160 -3.344 1.249 1.00 0.00 H +HETATM 90 H24 UNL 1 -2.832 -1.828 -3.445 1.00 0.00 H +HETATM 91 H25 UNL 1 -4.885 -0.629 -3.184 1.00 0.00 H +HETATM 92 H26 UNL 1 -5.625 -0.314 -1.679 1.00 0.00 H +HETATM 93 H27 UNL 1 -3.020 0.597 -4.060 1.00 0.00 H +HETATM 94 H28 UNL 1 -3.490 3.843 -0.359 1.00 0.00 H +HETATM 95 H29 UNL 1 -5.837 1.104 -0.126 1.00 0.00 H +HETATM 96 H30 UNL 1 -5.385 2.650 0.421 1.00 0.00 H +HETATM 97 H31 UNL 1 -3.582 3.066 2.012 1.00 0.00 H +HETATM 98 H32 UNL 1 -3.085 5.936 -1.351 1.00 0.00 H +HETATM 99 H33 UNL 1 -1.646 5.278 -0.478 1.00 0.00 H +HETATM 100 H34 UNL 1 -1.454 6.493 -1.746 1.00 0.00 H +HETATM 101 H35 UNL 1 -0.082 2.154 -5.470 1.00 0.00 H +HETATM 102 H36 UNL 1 -0.512 1.079 -4.162 1.00 0.00 H +HETATM 103 H37 UNL 1 0.627 3.915 -3.824 1.00 0.00 H +HETATM 104 H38 UNL 1 0.276 2.762 -2.506 1.00 0.00 H +HETATM 105 H39 UNL 1 -0.452 -4.291 -4.600 1.00 0.00 H +HETATM 106 H40 UNL 1 -0.800 -2.584 -4.303 1.00 0.00 H +HETATM 107 H41 UNL 1 -2.137 -3.765 -4.593 1.00 0.00 H +HETATM 108 H42 UNL 1 0.190 -3.273 -0.388 1.00 0.00 H +HETATM 109 H43 UNL 1 0.069 -4.066 1.179 1.00 0.00 H +HETATM 110 H44 UNL 1 0.510 -6.285 0.070 1.00 0.00 H +HETATM 111 H45 UNL 1 0.767 -5.511 -1.454 1.00 0.00 H +HETATM 112 H46 UNL 1 -4.114 0.481 5.900 1.00 0.00 H +HETATM 113 H47 UNL 1 -3.904 -1.303 5.883 1.00 0.00 H +HETATM 114 H48 UNL 1 -2.840 -0.281 6.872 1.00 0.00 H +HETATM 115 H49 UNL 1 0.679 -2.231 3.810 1.00 0.00 H +HETATM 116 H50 UNL 1 0.170 -2.093 5.502 1.00 0.00 H +HETATM 117 H51 UNL 1 1.819 -2.629 5.158 1.00 0.00 H +HETATM 118 H52 UNL 1 2.194 -4.884 -4.652 1.00 0.00 H +HETATM 119 H53 UNL 1 2.189 -3.152 -4.301 1.00 0.00 H +HETATM 120 H54 UNL 1 3.726 -4.103 -4.249 1.00 0.00 H +CONECT 1 2 67 68 69 +CONECT 2 3 +CONECT 3 4 23 23 +CONECT 4 5 5 54 +CONECT 5 6 70 +CONECT 6 7 22 22 +CONECT 7 8 71 72 +CONECT 8 9 13 13 +CONECT 9 10 10 73 +CONECT 10 11 65 +CONECT 11 12 12 60 +CONECT 12 13 74 +CONECT 13 14 +CONECT 14 15 75 76 +CONECT 15 16 20 20 +CONECT 16 17 17 77 +CONECT 17 18 63 +CONECT 18 19 19 24 +CONECT 19 20 78 +CONECT 20 21 +CONECT 21 22 79 80 +CONECT 22 23 +CONECT 23 81 +CONECT 24 25 +CONECT 25 26 82 83 +CONECT 26 27 84 85 +CONECT 27 28 +CONECT 28 29 48 48 +CONECT 29 30 30 61 +CONECT 30 31 86 +CONECT 31 32 47 47 +CONECT 32 33 87 88 +CONECT 33 34 38 38 +CONECT 34 35 35 89 +CONECT 35 36 57 +CONECT 36 37 37 55 +CONECT 37 38 90 +CONECT 38 39 +CONECT 39 40 91 92 +CONECT 40 41 45 45 +CONECT 41 42 42 93 +CONECT 42 43 51 +CONECT 43 44 44 49 +CONECT 44 45 94 +CONECT 45 46 +CONECT 46 47 95 96 +CONECT 47 48 +CONECT 48 97 +CONECT 49 50 +CONECT 50 98 99 100 +CONECT 51 52 +CONECT 52 53 101 102 +CONECT 53 54 103 104 +CONECT 55 56 +CONECT 56 105 106 107 +CONECT 57 58 +CONECT 58 59 108 109 +CONECT 59 60 110 111 +CONECT 61 62 +CONECT 62 112 113 114 +CONECT 63 64 +CONECT 64 115 116 117 +CONECT 65 66 +CONECT 66 118 119 120 +END diff --git a/structures_3d/JTGRGVHZSMTDPE-UHFFFAOYSA-N.sdf b/structures_3d/JTGRGVHZSMTDPE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e0081e699bfbef320453ebbc553a28d7b12c474f --- /dev/null +++ b/structures_3d/JTGRGVHZSMTDPE-UHFFFAOYSA-N.sdf @@ -0,0 +1,254 @@ + + RDKit 3D + +120129 0 0 0 0 0 0 0 0999 V2000 + 2.0145 5.3152 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1371 4.4090 -1.9037 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7894 3.2265 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6830 2.2242 -2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4435 1.0543 -2.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2545 0.8034 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0725 -0.4712 -1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3191 -1.7175 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6750 -2.4631 -1.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9699 -3.6427 -1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8643 -4.0622 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5244 -3.3551 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2572 -2.1815 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9365 -1.4926 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0539 -0.4930 2.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1672 -0.9869 3.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2468 -0.1597 3.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2027 1.1953 3.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1275 1.7088 2.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0560 0.8856 1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9692 1.5375 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2786 1.7619 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5755 2.9767 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3150 2.1255 4.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0232 1.6423 4.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0140 2.7402 3.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3595 2.4423 4.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9618 1.5463 3.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0361 0.2008 3.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6522 -0.7043 2.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2599 -0.2723 1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8869 -1.3300 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9266 -1.9402 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0972 -2.9874 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1759 -3.5911 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0836 -3.2070 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8945 -2.1619 -2.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8161 -1.5124 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6365 -0.3782 -2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9327 0.9631 -2.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1159 1.2874 -3.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4352 2.5031 -3.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5704 3.4483 -2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3699 3.1314 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0628 1.9007 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9469 1.6824 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2512 1.1059 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5937 2.0005 2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8878 4.6246 -2.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0401 5.6209 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7059 2.8024 -4.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4329 2.1413 -4.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5943 2.8533 -3.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8870 2.2708 -3.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1904 -3.8999 -2.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1592 -3.6034 -4.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4300 -4.6189 -0.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0673 -4.2220 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8554 -5.3431 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2157 -5.1909 0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4345 -0.2628 4.8621 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3855 -0.3386 5.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4282 -0.6012 4.8975 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0167 -1.9627 4.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3988 -4.4308 -2.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6522 -4.1070 -4.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9858 5.7496 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3579 6.1315 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5510 4.8336 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3813 0.3219 -3.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4806 -0.6305 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9831 -0.3508 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7550 -2.0979 -2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4591 -3.7398 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8898 -1.0530 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2511 -2.2597 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2192 -2.0418 3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0921 2.7758 2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3028 2.5057 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9099 0.9939 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6573 3.7227 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1683 1.3744 5.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2255 0.7654 3.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9536 2.9541 2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7318 3.6728 4.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6431 -1.7592 3.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2746 -2.1370 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7968 -0.9615 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1597 -3.3445 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8321 -1.8276 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8848 -0.6294 -3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6245 -0.3141 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0202 0.5965 -4.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4895 3.8432 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8370 1.1036 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3850 2.6501 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5818 3.0661 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0851 5.9360 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6459 5.2779 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4544 6.4927 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0825 2.1537 -5.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5123 1.0788 -4.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6268 3.9148 -3.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2758 2.7623 -2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4516 -4.2914 -4.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8002 -2.5840 -4.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1369 -3.7652 -4.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1901 -3.2733 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0690 -4.0663 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5095 -6.2845 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7667 -5.5114 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1136 0.4808 5.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9043 -1.3031 5.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8403 -0.2815 6.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6788 -2.2308 3.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1698 -2.0931 5.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8187 -2.6287 5.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1938 -4.8837 -4.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1888 -3.1520 -4.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7262 -4.1026 -4.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 18 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 2 0 + 42 43 1 0 + 43 44 2 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 43 49 1 0 + 49 50 1 0 + 42 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 36 55 1 0 + 55 56 1 0 + 35 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 29 61 1 0 + 61 62 1 0 + 17 63 1 0 + 63 64 1 0 + 10 65 1 0 + 65 66 1 0 + 23 3 2 0 + 45 40 2 0 + 54 4 1 0 + 22 6 2 0 + 13 8 2 0 + 60 11 1 0 + 20 15 2 0 + 48 28 2 0 + 47 31 2 0 + 38 33 2 0 + 1 67 1 0 + 1 68 1 0 + 1 69 1 0 + 5 70 1 0 + 7 71 1 0 + 7 72 1 0 + 9 73 1 0 + 12 74 1 0 + 14 75 1 0 + 14 76 1 0 + 16 77 1 0 + 19 78 1 0 + 21 79 1 0 + 21 80 1 0 + 23 81 1 0 + 25 82 1 0 + 25 83 1 0 + 26 84 1 0 + 26 85 1 0 + 30 86 1 0 + 32 87 1 0 + 32 88 1 0 + 34 89 1 0 + 37 90 1 0 + 39 91 1 0 + 39 92 1 0 + 41 93 1 0 + 44 94 1 0 + 46 95 1 0 + 46 96 1 0 + 48 97 1 0 + 50 98 1 0 + 50 99 1 0 + 50100 1 0 + 52101 1 0 + 52102 1 0 + 53103 1 0 + 53104 1 0 + 56105 1 0 + 56106 1 0 + 56107 1 0 + 58108 1 0 + 58109 1 0 + 59110 1 0 + 59111 1 0 + 62112 1 0 + 62113 1 0 + 62114 1 0 + 64115 1 0 + 64116 1 0 + 64117 1 0 + 66118 1 0 + 66119 1 0 + 66120 1 0 +M END diff --git a/structures_3d/JTGRGVHZSMTDPE-UHFFFAOYSA-N.xyz b/structures_3d/JTGRGVHZSMTDPE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..40ac9472fce60c66480a54ff67de2a63e948a4a5 --- /dev/null +++ b/structures_3d/JTGRGVHZSMTDPE-UHFFFAOYSA-N.xyz @@ -0,0 +1,122 @@ +120 + +C 2.014501 5.315201 -0.816196 +O 2.137147 4.409030 -1.903710 +C 2.789436 3.226467 -1.678026 +C 2.682999 2.224234 -2.648174 +C 3.443504 1.054329 -2.531095 +C 4.254547 0.803391 -1.408141 +C 5.072520 -0.471172 -1.378746 +C 4.319114 -1.717500 -0.962727 +C 3.674982 -2.463140 -1.979349 +C 2.969932 -3.642675 -1.711225 +C 2.864295 -4.062175 -0.384103 +C 3.524425 -3.355132 0.627732 +C 4.257193 -2.181513 0.364177 +C 4.936503 -1.492631 1.533462 +C 4.053907 -0.493044 2.252412 +C 3.167203 -0.986850 3.237413 +C 2.246786 -0.159651 3.891071 +C 2.202725 1.195309 3.553947 +C 3.127464 1.708795 2.640584 +C 4.056001 0.885621 1.971844 +C 4.969180 1.537452 0.950943 +C 4.278644 1.761922 -0.379342 +C 3.575523 2.976661 -0.551080 +O 1.314965 2.125477 4.035742 +C -0.023249 1.642253 4.211978 +C -1.014024 2.740163 3.819806 +O -2.359459 2.442276 4.224958 +C -2.961774 1.546325 3.381641 +C -3.036066 0.200831 3.723569 +C -3.652160 -0.704268 2.865210 +C -4.259888 -0.272276 1.666310 +C -4.886856 -1.329975 0.779679 +C -3.926616 -1.940165 -0.220239 +C -3.097192 -2.987446 0.223686 +C -2.175910 -3.591102 -0.629592 +C -2.083572 -3.206967 -1.968213 +C -2.894531 -2.161873 -2.414833 +C -3.816148 -1.512361 -1.559008 +C -4.636535 -0.378179 -2.140975 +C -3.932667 0.963128 -2.124006 +C -3.115865 1.287375 -3.225958 +C -2.435159 2.503070 -3.289585 +C -2.570398 3.448310 -2.270998 +C -3.369887 3.131354 -1.169609 +C -4.062781 1.900655 -1.077848 +C -4.946920 1.682396 0.134166 +C -4.251247 1.105938 1.351102 +C -3.593727 2.000469 2.225476 +O -1.887829 4.624605 -2.439344 +C -2.040073 5.620890 -1.440285 +O -1.705862 2.802369 -4.414410 +C -0.432899 2.141259 -4.429793 +C 0.594347 2.853349 -3.552563 +O 1.886996 2.270822 -3.768373 +O -1.190414 -3.899871 -2.740337 +C -1.159201 -3.603405 -4.127893 +O -1.429965 -4.618882 -0.115489 +C -0.067334 -4.222014 0.101543 +C 0.855403 -5.343110 -0.376247 +O 2.215705 -5.190908 0.046227 +O -2.434489 -0.262835 4.862149 +C -3.385453 -0.338620 5.923983 +O 1.428173 -0.601227 4.897471 +C 1.016666 -1.962698 4.819824 +O 2.398760 -4.430838 -2.672879 +C 2.652153 -4.106977 -4.032616 +H 2.985767 5.749610 -0.558734 +H 1.357920 6.131524 -1.133269 +H 1.550993 4.833587 0.051807 +H 3.381263 0.321947 -3.332693 +H 5.480603 -0.630513 -2.388477 +H 5.983079 -0.350848 -0.784583 +H 3.755034 -2.097925 -2.998398 +H 3.459135 -3.739818 1.643788 +H 5.889773 -1.052981 1.232073 +H 5.251074 -2.259669 2.256817 +H 3.219231 -2.041780 3.490288 +H 3.092109 2.775816 2.427655 +H 5.302778 2.505749 1.353309 +H 5.909871 0.993886 0.832282 +H 3.657259 3.722748 0.232982 +H -0.168274 1.374413 5.264401 +H -0.225481 0.765420 3.586476 +H -0.953636 2.954070 2.744739 +H -0.731814 3.672826 4.321753 +H -3.643074 -1.759226 3.126862 +H -5.274609 -2.136990 1.419427 +H -5.796790 -0.961472 0.300259 +H -3.159728 -3.344482 1.248727 +H -2.832053 -1.827554 -3.445129 +H -4.884769 -0.629447 -3.183958 +H -5.624531 -0.314101 -1.679438 +H -3.020169 0.596526 -4.060379 +H -3.489543 3.843188 -0.359031 +H -5.836959 1.103641 -0.126415 +H -5.384997 2.650103 0.420671 +H -3.581814 3.066066 2.012215 +H -3.085104 5.935968 -1.350565 +H -1.645928 5.277923 -0.477645 +H -1.454404 6.492709 -1.745839 +H -0.082494 2.153657 -5.469662 +H -0.512288 1.078800 -4.161684 +H 0.626753 3.914819 -3.824443 +H 0.275810 2.762340 -2.506133 +H -0.451550 -4.291367 -4.599931 +H -0.800185 -2.584029 -4.303254 +H -2.136934 -3.765153 -4.593216 +H 0.190063 -3.273262 -0.387547 +H 0.068963 -4.066319 1.178960 +H 0.509540 -6.284530 0.070474 +H 0.766683 -5.511357 -1.453562 +H -4.113604 0.480778 5.899995 +H -3.904323 -1.303137 5.883452 +H -2.840283 -0.281469 6.871527 +H 0.678822 -2.230806 3.810402 +H 0.169827 -2.093070 5.501748 +H 1.818688 -2.628733 5.157888 +H 2.193821 -4.883725 -4.651932 +H 2.188775 -3.151985 -4.301053 +H 3.726150 -4.102611 -4.249115 diff --git a/structures_3d/JTTXEPHLLQSBNH-UHFFFAOYSA-N.pdb b/structures_3d/JTTXEPHLLQSBNH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d668325500c6bf71b5bc436159ac1587a9478e15 --- /dev/null +++ b/structures_3d/JTTXEPHLLQSBNH-UHFFFAOYSA-N.pdb @@ -0,0 +1,51 @@ +HETATM 1 C1 UNL 1 5.427 -1.305 0.410 1.00 0.00 C +HETATM 2 O1 UNL 1 4.305 -0.620 0.947 1.00 0.00 O +HETATM 3 C2 UNL 1 4.122 0.690 0.396 1.00 0.00 C +HETATM 4 C3 UNL 1 3.426 0.653 -0.967 1.00 0.00 C +HETATM 5 O2 UNL 1 2.109 0.082 -0.860 1.00 0.00 O +HETATM 6 C4 UNL 1 1.136 0.928 -0.424 1.00 0.00 C +HETATM 7 O3 UNL 1 1.327 2.107 -0.172 1.00 0.00 O +HETATM 8 N1 UNL 1 -0.024 0.214 -0.340 1.00 0.00 N +HETATM 9 C5 UNL 1 -1.314 0.640 0.052 1.00 0.00 C +HETATM 10 C6 UNL 1 -1.556 1.974 0.406 1.00 0.00 C +HETATM 11 C7 UNL 1 -2.827 2.394 0.788 1.00 0.00 C +HETATM 12 C8 UNL 1 -3.879 1.487 0.821 1.00 0.00 C +HETATM 13 C9 UNL 1 -3.679 0.145 0.474 1.00 0.00 C +HETATM 14 C10 UNL 1 -2.390 -0.306 0.082 1.00 0.00 C +HETATM 15 C11 UNL 1 -2.272 -1.682 -0.252 1.00 0.00 C +HETATM 16 C12 UNL 1 -3.362 -2.556 -0.202 1.00 0.00 C +HETATM 17 C13 UNL 1 -4.609 -2.088 0.183 1.00 0.00 C +HETATM 18 C14 UNL 1 -4.764 -0.745 0.518 1.00 0.00 C +HETATM 19 H1 UNL 1 6.345 -0.736 0.584 1.00 0.00 H +HETATM 20 H2 UNL 1 5.298 -1.495 -0.659 1.00 0.00 H +HETATM 21 H3 UNL 1 5.516 -2.268 0.920 1.00 0.00 H +HETATM 22 H4 UNL 1 5.086 1.206 0.327 1.00 0.00 H +HETATM 23 H5 UNL 1 3.506 1.237 1.116 1.00 0.00 H +HETATM 24 H6 UNL 1 3.377 1.654 -1.410 1.00 0.00 H +HETATM 25 H7 UNL 1 3.977 0.020 -1.668 1.00 0.00 H +HETATM 26 H8 UNL 1 0.111 -0.752 -0.588 1.00 0.00 H +HETATM 27 H9 UNL 1 -0.770 2.721 0.396 1.00 0.00 H +HETATM 28 H10 UNL 1 -2.994 3.434 1.060 1.00 0.00 H +HETATM 29 H11 UNL 1 -4.863 1.840 1.122 1.00 0.00 H +HETATM 30 H12 UNL 1 -1.323 -2.110 -0.558 1.00 0.00 H +HETATM 31 H13 UNL 1 -3.232 -3.603 -0.464 1.00 0.00 H +HETATM 32 H14 UNL 1 -5.460 -2.762 0.224 1.00 0.00 H +HETATM 33 H15 UNL 1 -5.750 -0.396 0.819 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 +CONECT 3 4 22 23 +CONECT 4 5 24 25 +CONECT 5 6 +CONECT 6 7 7 8 +CONECT 8 9 26 +CONECT 9 10 10 14 +CONECT 10 11 27 +CONECT 11 12 12 28 +CONECT 12 13 29 +CONECT 13 14 18 18 +CONECT 14 15 15 +CONECT 15 16 30 +CONECT 16 17 17 31 +CONECT 17 18 32 +CONECT 18 33 +END diff --git a/structures_3d/JTTXEPHLLQSBNH-UHFFFAOYSA-N.sdf b/structures_3d/JTTXEPHLLQSBNH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8a91fbb035d32ac53dcf04994b286b0381624185 --- /dev/null +++ b/structures_3d/JTTXEPHLLQSBNH-UHFFFAOYSA-N.sdf @@ -0,0 +1,72 @@ + + RDKit 3D + + 33 34 0 0 0 0 0 0 0 0999 V2000 + 5.4273 -1.3052 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3046 -0.6204 0.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1222 0.6895 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4261 0.6525 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1087 0.0823 -0.8597 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1357 0.9280 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3267 2.1070 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0240 0.2142 -0.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3144 0.6400 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5563 1.9739 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8273 2.3945 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8789 1.4870 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6787 0.1454 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3895 -0.3064 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2719 -1.6822 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3624 -2.5565 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6089 -2.0875 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7644 -0.7455 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3452 -0.7358 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2984 -1.4948 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5157 -2.2682 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0865 1.2056 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5057 1.2375 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3767 1.6538 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9775 0.0197 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 -0.7521 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7696 2.7213 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9943 3.4336 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8629 1.8401 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3226 -2.1097 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2317 -3.6033 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4597 -2.7622 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7504 -0.3961 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 14 9 1 0 + 18 13 2 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 3 22 1 0 + 3 23 1 0 + 4 24 1 0 + 4 25 1 0 + 8 26 1 0 + 10 27 1 0 + 11 28 1 0 + 12 29 1 0 + 15 30 1 0 + 16 31 1 0 + 17 32 1 0 + 18 33 1 0 +M END diff --git a/structures_3d/JTTXEPHLLQSBNH-UHFFFAOYSA-N.xyz b/structures_3d/JTTXEPHLLQSBNH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..041370e7dfc505e7b074a7c8e5b113d16678d5f3 --- /dev/null +++ b/structures_3d/JTTXEPHLLQSBNH-UHFFFAOYSA-N.xyz @@ -0,0 +1,35 @@ +33 + +C 5.427291 -1.305187 0.409502 +O 4.304575 -0.620350 0.946589 +C 4.122212 0.689526 0.396400 +C 3.426111 0.652504 -0.966651 +O 2.108685 0.082285 -0.859663 +C 1.135735 0.928027 -0.424497 +O 1.326650 2.106980 -0.171883 +N -0.023969 0.214211 -0.339984 +C -1.314397 0.640017 0.051800 +C -1.556346 1.973856 0.406434 +C -2.827342 2.394464 0.788077 +C -3.878863 1.487043 0.820747 +C -3.678658 0.145404 0.473882 +C -2.389537 -0.306415 0.082121 +C -2.271909 -1.682235 -0.251524 +C -3.362439 -2.556454 -0.202006 +C -4.608933 -2.087546 0.182733 +C -4.764428 -0.745478 0.518353 +H 6.345175 -0.735803 0.584240 +H 5.298401 -1.494756 -0.659128 +H 5.515722 -2.268172 0.919935 +H 5.086475 1.205588 0.327079 +H 3.505721 1.237462 1.115620 +H 3.376675 1.653776 -1.410384 +H 3.977480 0.019663 -1.667924 +H 0.111007 -0.752063 -0.587760 +H -0.769578 2.721347 0.396217 +H -2.994254 3.433586 1.060054 +H -4.862905 1.840076 1.122442 +H -1.322552 -2.109710 -0.557811 +H -3.231677 -3.603295 -0.464160 +H -5.459716 -2.762218 0.223605 +H -5.750413 -0.396132 0.818971 diff --git a/structures_3d/JTZXWLHAKGIYPG-UHFFFAOYSA-H.pdb b/structures_3d/JTZXWLHAKGIYPG-UHFFFAOYSA-H.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ba2dcc0c313992e1fc4c709339e1a7e655b73586 --- /dev/null +++ b/structures_3d/JTZXWLHAKGIYPG-UHFFFAOYSA-H.pdb @@ -0,0 +1,307 @@ +HETATM 1 C1 UNL 1 -3.187 -5.694 6.680 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.128 -4.512 6.501 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.591 -3.439 5.549 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.368 -3.954 4.128 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.103 -2.816 3.139 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.822 -3.361 1.741 1.00 0.00 C +HETATM 7 O1 UNL 1 -2.902 -2.296 0.790 1.00 0.00 O +HETATM 8 C7 UNL 1 -3.253 -2.783 -0.448 1.00 0.00 C +HETATM 9 C8 UNL 1 -4.610 -2.995 -0.741 1.00 0.00 C +HETATM 10 C9 UNL 1 -5.778 -2.604 0.146 1.00 0.00 C +HETATM 11 C10 UNL 1 -5.933 -1.311 0.939 1.00 0.00 C +HETATM 12 C11 UNL 1 -7.028 -1.310 1.839 1.00 0.00 C +HETATM 13 C12 UNL 1 -7.305 -0.213 2.655 1.00 0.00 C +HETATM 14 C13 UNL 1 -6.445 0.883 2.664 1.00 0.00 C +HETATM 15 C14 UNL 1 -5.348 0.937 1.779 1.00 0.00 C +HETATM 16 C15 UNL 1 -5.171 -0.125 0.848 1.00 0.00 C +HETATM 17 O2 UNL 1 -4.217 -0.024 -0.130 1.00 0.00 O +HETATM 18 C16 UNL 1 -4.582 0.837 -1.211 1.00 0.00 C +HETATM 19 C17 UNL 1 -5.314 0.071 -2.312 1.00 0.00 C +HETATM 20 C18 UNL 1 -5.670 0.918 -3.537 1.00 0.00 C +HETATM 21 C19 UNL 1 -6.467 2.196 -3.268 1.00 0.00 C +HETATM 22 C20 UNL 1 -7.757 1.972 -2.475 1.00 0.00 C +HETATM 23 C21 UNL 1 -8.546 3.268 -2.333 1.00 0.00 C +HETATM 24 C22 UNL 1 -4.447 2.162 1.844 1.00 0.00 C +HETATM 25 C23 UNL 1 -2.975 1.944 2.145 1.00 0.00 C +HETATM 26 C24 UNL 1 -2.594 1.322 3.345 1.00 0.00 C +HETATM 27 C25 UNL 1 -1.237 1.130 3.636 1.00 0.00 C +HETATM 28 C26 UNL 1 -0.245 1.463 2.697 1.00 0.00 C +HETATM 29 C27 UNL 1 -0.592 2.106 1.491 1.00 0.00 C +HETATM 30 C28 UNL 1 -1.960 2.411 1.275 1.00 0.00 C +HETATM 31 O3 UNL 1 -2.372 3.136 0.179 1.00 0.00 O +HETATM 32 C29 UNL 1 -1.886 4.490 0.180 1.00 0.00 C +HETATM 33 C30 UNL 1 -3.064 5.466 0.231 1.00 0.00 C +HETATM 34 C31 UNL 1 -3.469 5.869 1.652 1.00 0.00 C +HETATM 35 C32 UNL 1 -2.482 6.770 2.405 1.00 0.00 C +HETATM 36 C33 UNL 1 -2.385 8.204 1.865 1.00 0.00 C +HETATM 37 C34 UNL 1 -1.187 8.430 0.952 1.00 0.00 C +HETATM 38 C35 UNL 1 0.431 2.269 0.370 1.00 0.00 C +HETATM 39 C36 UNL 1 1.858 2.703 0.689 1.00 0.00 C +HETATM 40 C37 UNL 1 2.144 3.637 1.700 1.00 0.00 C +HETATM 41 C38 UNL 1 3.469 3.992 1.945 1.00 0.00 C +HETATM 42 C39 UNL 1 4.512 3.351 1.263 1.00 0.00 C +HETATM 43 C40 UNL 1 4.266 2.417 0.229 1.00 0.00 C +HETATM 44 C41 UNL 1 5.518 1.783 -0.354 1.00 0.00 C +HETATM 45 C42 UNL 1 5.638 0.609 -1.321 1.00 0.00 C +HETATM 46 C43 UNL 1 4.791 -0.518 -1.417 1.00 0.00 C +HETATM 47 C44 UNL 1 4.964 -1.473 -2.457 1.00 0.00 C +HETATM 48 C45 UNL 1 3.982 -2.588 -2.799 1.00 0.00 C +HETATM 49 C46 UNL 1 2.518 -2.226 -2.953 1.00 0.00 C +HETATM 50 C47 UNL 1 1.514 -2.791 -2.139 1.00 0.00 C +HETATM 51 C48 UNL 1 0.171 -2.343 -2.185 1.00 0.00 C +HETATM 52 C49 UNL 1 -0.793 -2.677 -1.053 1.00 0.00 C +HETATM 53 C50 UNL 1 -2.219 -3.093 -1.370 1.00 0.00 C +HETATM 54 C51 UNL 1 -2.543 -3.877 -2.486 1.00 0.00 C +HETATM 55 C52 UNL 1 -3.873 -4.253 -2.709 1.00 0.00 C +HETATM 56 C53 UNL 1 -4.896 -3.780 -1.876 1.00 0.00 C +HETATM 57 S1 UNL 1 -4.298 -5.466 -3.998 1.00 0.00 S +HETATM 58 O4 UNL 1 -4.887 -4.649 -5.051 1.00 0.00 O +HETATM 59 O5 UNL 1 -3.025 -6.104 -4.326 1.00 0.00 O +HETATM 60 O6 UNL 1 -5.240 -6.366 -3.323 1.00 0.00 O1- +HETATM 61 C54 UNL 1 -0.191 -1.442 -3.204 1.00 0.00 C +HETATM 62 C55 UNL 1 0.773 -0.993 -4.121 1.00 0.00 C +HETATM 63 C56 UNL 1 2.122 -1.341 -3.968 1.00 0.00 C +HETATM 64 S2 UNL 1 0.311 0.074 -5.523 1.00 0.00 S +HETATM 65 O7 UNL 1 1.385 1.068 -5.572 1.00 0.00 O +HETATM 66 O8 UNL 1 -0.998 0.614 -5.162 1.00 0.00 O +HETATM 67 O9 UNL 1 0.306 -0.864 -6.645 1.00 0.00 O1- +HETATM 68 O10 UNL 1 1.873 -3.809 -1.279 1.00 0.00 O +HETATM 69 C57 UNL 1 1.392 -5.080 -1.757 1.00 0.00 C +HETATM 70 C58 UNL 1 2.537 -5.905 -2.346 1.00 0.00 C +HETATM 71 C59 UNL 1 3.619 -6.250 -1.319 1.00 0.00 C +HETATM 72 C60 UNL 1 4.850 -6.859 -1.997 1.00 0.00 C +HETATM 73 C61 UNL 1 5.896 -7.293 -0.972 1.00 0.00 C +HETATM 74 C62 UNL 1 7.166 -7.784 -1.653 1.00 0.00 C +HETATM 75 C63 UNL 1 6.161 -1.438 -3.201 1.00 0.00 C +HETATM 76 C64 UNL 1 7.105 -0.438 -2.980 1.00 0.00 C +HETATM 77 C65 UNL 1 6.822 0.600 -2.094 1.00 0.00 C +HETATM 78 S3 UNL 1 8.718 -0.478 -3.811 1.00 0.00 S +HETATM 79 O11 UNL 1 8.568 -1.488 -4.858 1.00 0.00 O +HETATM 80 O12 UNL 1 8.887 0.892 -4.299 1.00 0.00 O +HETATM 81 O13 UNL 1 9.626 -0.858 -2.728 1.00 0.00 O1- +HETATM 82 O14 UNL 1 3.804 -0.638 -0.476 1.00 0.00 O +HETATM 83 C66 UNL 1 3.933 -1.752 0.407 1.00 0.00 C +HETATM 84 C67 UNL 1 5.106 -1.642 1.384 1.00 0.00 C +HETATM 85 C68 UNL 1 4.860 -0.607 2.486 1.00 0.00 C +HETATM 86 C69 UNL 1 6.115 -0.322 3.318 1.00 0.00 C +HETATM 87 C70 UNL 1 6.227 -1.139 4.609 1.00 0.00 C +HETATM 88 C71 UNL 1 6.350 -2.638 4.398 1.00 0.00 C +HETATM 89 C72 UNL 1 2.925 2.248 -0.144 1.00 0.00 C +HETATM 90 O15 UNL 1 2.533 1.656 -1.318 1.00 0.00 O +HETATM 91 C73 UNL 1 3.035 2.265 -2.515 1.00 0.00 C +HETATM 92 C74 UNL 1 2.122 3.367 -3.059 1.00 0.00 C +HETATM 93 C75 UNL 1 2.240 4.736 -2.377 1.00 0.00 C +HETATM 94 C76 UNL 1 3.649 5.340 -2.305 1.00 0.00 C +HETATM 95 C77 UNL 1 4.369 5.511 -3.645 1.00 0.00 C +HETATM 96 C78 UNL 1 3.700 6.517 -4.567 1.00 0.00 C +HETATM 97 S4 UNL 1 3.889 5.369 3.058 1.00 0.00 S +HETATM 98 O16 UNL 1 2.659 6.154 3.150 1.00 0.00 O +HETATM 99 O17 UNL 1 4.973 6.057 2.349 1.00 0.00 O +HETATM 100 O18 UNL 1 4.307 4.704 4.289 1.00 0.00 O1- +HETATM 101 S5 UNL 1 -0.776 0.389 5.235 1.00 0.00 S +HETATM 102 O19 UNL 1 0.497 -0.281 4.977 1.00 0.00 O +HETATM 103 O20 UNL 1 -1.880 -0.522 5.537 1.00 0.00 O +HETATM 104 O21 UNL 1 -0.705 1.551 6.126 1.00 0.00 O1- +HETATM 105 S6 UNL 1 -8.793 -0.246 3.696 1.00 0.00 S +HETATM 106 O22 UNL 1 -8.756 -1.570 4.311 1.00 0.00 O +HETATM 107 O23 UNL 1 -8.617 0.867 4.628 1.00 0.00 O +HETATM 108 O24 UNL 1 -9.870 -0.055 2.724 1.00 0.00 O1- +HETATM 109 H1 UNL 1 -2.196 -5.360 7.005 1.00 0.00 H +HETATM 110 H2 UNL 1 -3.078 -6.262 5.753 1.00 0.00 H +HETATM 111 H3 UNL 1 -3.582 -6.374 7.442 1.00 0.00 H +HETATM 112 H4 UNL 1 -5.101 -4.872 6.143 1.00 0.00 H +HETATM 113 H5 UNL 1 -4.302 -4.049 7.480 1.00 0.00 H +HETATM 114 H6 UNL 1 -4.307 -2.606 5.531 1.00 0.00 H +HETATM 115 H7 UNL 1 -2.649 -3.044 5.946 1.00 0.00 H +HETATM 116 H8 UNL 1 -4.254 -4.512 3.798 1.00 0.00 H +HETATM 117 H9 UNL 1 -2.521 -4.649 4.111 1.00 0.00 H +HETATM 118 H10 UNL 1 -3.963 -2.138 3.114 1.00 0.00 H +HETATM 119 H11 UNL 1 -2.246 -2.213 3.461 1.00 0.00 H +HETATM 120 H12 UNL 1 -1.813 -3.787 1.709 1.00 0.00 H +HETATM 121 H13 UNL 1 -3.533 -4.164 1.513 1.00 0.00 H +HETATM 122 H14 UNL 1 -6.680 -2.650 -0.480 1.00 0.00 H +HETATM 123 H15 UNL 1 -5.866 -3.429 0.868 1.00 0.00 H +HETATM 124 H16 UNL 1 -7.691 -2.172 1.899 1.00 0.00 H +HETATM 125 H17 UNL 1 -6.643 1.699 3.355 1.00 0.00 H +HETATM 126 H18 UNL 1 -3.653 1.250 -1.615 1.00 0.00 H +HETATM 127 H19 UNL 1 -5.184 1.683 -0.869 1.00 0.00 H +HETATM 128 H20 UNL 1 -4.687 -0.766 -2.641 1.00 0.00 H +HETATM 129 H21 UNL 1 -6.223 -0.387 -1.906 1.00 0.00 H +HETATM 130 H22 UNL 1 -4.742 1.190 -4.060 1.00 0.00 H +HETATM 131 H23 UNL 1 -6.235 0.287 -4.234 1.00 0.00 H +HETATM 132 H24 UNL 1 -5.832 2.920 -2.742 1.00 0.00 H +HETATM 133 H25 UNL 1 -6.713 2.651 -4.235 1.00 0.00 H +HETATM 134 H26 UNL 1 -8.384 1.220 -2.971 1.00 0.00 H +HETATM 135 H27 UNL 1 -7.524 1.595 -1.471 1.00 0.00 H +HETATM 136 H28 UNL 1 -9.441 3.103 -1.724 1.00 0.00 H +HETATM 137 H29 UNL 1 -8.864 3.635 -3.317 1.00 0.00 H +HETATM 138 H30 UNL 1 -7.939 4.044 -1.852 1.00 0.00 H +HETATM 139 H31 UNL 1 -4.819 2.837 2.629 1.00 0.00 H +HETATM 140 H32 UNL 1 -4.593 2.732 0.921 1.00 0.00 H +HETATM 141 H33 UNL 1 -3.339 0.994 4.064 1.00 0.00 H +HETATM 142 H34 UNL 1 0.789 1.201 2.912 1.00 0.00 H +HETATM 143 H35 UNL 1 -1.377 4.631 -0.780 1.00 0.00 H +HETATM 144 H36 UNL 1 -1.156 4.693 0.970 1.00 0.00 H +HETATM 145 H37 UNL 1 -3.935 5.007 -0.257 1.00 0.00 H +HETATM 146 H38 UNL 1 -2.825 6.366 -0.345 1.00 0.00 H +HETATM 147 H39 UNL 1 -3.632 4.964 2.249 1.00 0.00 H +HETATM 148 H40 UNL 1 -4.441 6.378 1.602 1.00 0.00 H +HETATM 149 H41 UNL 1 -2.847 6.837 3.438 1.00 0.00 H +HETATM 150 H42 UNL 1 -1.489 6.308 2.466 1.00 0.00 H +HETATM 151 H43 UNL 1 -2.281 8.888 2.717 1.00 0.00 H +HETATM 152 H44 UNL 1 -3.305 8.486 1.344 1.00 0.00 H +HETATM 153 H45 UNL 1 -0.250 8.224 1.480 1.00 0.00 H +HETATM 154 H46 UNL 1 -1.224 7.799 0.062 1.00 0.00 H +HETATM 155 H47 UNL 1 -1.164 9.473 0.622 1.00 0.00 H +HETATM 156 H48 UNL 1 0.075 2.981 -0.382 1.00 0.00 H +HETATM 157 H49 UNL 1 0.454 1.291 -0.132 1.00 0.00 H +HETATM 158 H50 UNL 1 1.349 4.104 2.274 1.00 0.00 H +HETATM 159 H51 UNL 1 5.533 3.615 1.532 1.00 0.00 H +HETATM 160 H52 UNL 1 6.032 2.627 -0.839 1.00 0.00 H +HETATM 161 H53 UNL 1 6.145 1.490 0.502 1.00 0.00 H +HETATM 162 H54 UNL 1 4.135 -3.399 -2.084 1.00 0.00 H +HETATM 163 H55 UNL 1 4.272 -3.033 -3.762 1.00 0.00 H +HETATM 164 H56 UNL 1 -0.811 -1.773 -0.430 1.00 0.00 H +HETATM 165 H57 UNL 1 -0.380 -3.473 -0.421 1.00 0.00 H +HETATM 166 H58 UNL 1 -1.774 -4.222 -3.173 1.00 0.00 H +HETATM 167 H59 UNL 1 -5.919 -4.075 -2.108 1.00 0.00 H +HETATM 168 H60 UNL 1 -1.213 -1.073 -3.284 1.00 0.00 H +HETATM 169 H61 UNL 1 2.855 -0.921 -4.652 1.00 0.00 H +HETATM 170 H62 UNL 1 0.600 -4.981 -2.509 1.00 0.00 H +HETATM 171 H63 UNL 1 0.957 -5.606 -0.902 1.00 0.00 H +HETATM 172 H64 UNL 1 2.130 -6.833 -2.763 1.00 0.00 H +HETATM 173 H65 UNL 1 2.986 -5.351 -3.179 1.00 0.00 H +HETATM 174 H66 UNL 1 3.209 -6.956 -0.587 1.00 0.00 H +HETATM 175 H67 UNL 1 3.922 -5.354 -0.764 1.00 0.00 H +HETATM 176 H68 UNL 1 4.554 -7.720 -2.608 1.00 0.00 H +HETATM 177 H69 UNL 1 5.286 -6.118 -2.679 1.00 0.00 H +HETATM 178 H70 UNL 1 5.488 -8.097 -0.349 1.00 0.00 H +HETATM 179 H71 UNL 1 6.145 -6.457 -0.308 1.00 0.00 H +HETATM 180 H72 UNL 1 7.636 -6.979 -2.227 1.00 0.00 H +HETATM 181 H73 UNL 1 7.887 -8.133 -0.907 1.00 0.00 H +HETATM 182 H74 UNL 1 6.951 -8.615 -2.336 1.00 0.00 H +HETATM 183 H75 UNL 1 6.370 -2.198 -3.950 1.00 0.00 H +HETATM 184 H76 UNL 1 7.561 1.391 -1.980 1.00 0.00 H +HETATM 185 H77 UNL 1 2.995 -1.822 0.971 1.00 0.00 H +HETATM 186 H78 UNL 1 4.022 -2.692 -0.141 1.00 0.00 H +HETATM 187 H79 UNL 1 6.025 -1.393 0.840 1.00 0.00 H +HETATM 188 H80 UNL 1 5.264 -2.623 1.837 1.00 0.00 H +HETATM 189 H81 UNL 1 4.028 -0.926 3.126 1.00 0.00 H +HETATM 190 H82 UNL 1 4.542 0.330 2.022 1.00 0.00 H +HETATM 191 H83 UNL 1 6.093 0.737 3.609 1.00 0.00 H +HETATM 192 H84 UNL 1 7.022 -0.452 2.712 1.00 0.00 H +HETATM 193 H85 UNL 1 5.364 -0.931 5.255 1.00 0.00 H +HETATM 194 H86 UNL 1 7.115 -0.792 5.155 1.00 0.00 H +HETATM 195 H87 UNL 1 6.557 -3.134 5.353 1.00 0.00 H +HETATM 196 H88 UNL 1 5.415 -3.057 4.009 1.00 0.00 H +HETATM 197 H89 UNL 1 7.164 -2.876 3.704 1.00 0.00 H +HETATM 198 H90 UNL 1 3.061 1.461 -3.260 1.00 0.00 H +HETATM 199 H91 UNL 1 4.066 2.614 -2.425 1.00 0.00 H +HETATM 200 H92 UNL 1 1.077 3.038 -2.987 1.00 0.00 H +HETATM 201 H93 UNL 1 2.336 3.498 -4.128 1.00 0.00 H +HETATM 202 H94 UNL 1 1.843 4.675 -1.360 1.00 0.00 H +HETATM 203 H95 UNL 1 1.579 5.438 -2.904 1.00 0.00 H +HETATM 204 H96 UNL 1 4.277 4.726 -1.651 1.00 0.00 H +HETATM 205 H97 UNL 1 3.579 6.320 -1.814 1.00 0.00 H +HETATM 206 H98 UNL 1 5.392 5.856 -3.442 1.00 0.00 H +HETATM 207 H99 UNL 1 4.466 4.546 -4.158 1.00 0.00 H +HETATM 208 HA0 UNL 1 2.705 6.180 -4.871 1.00 0.00 H +HETATM 209 HA1 UNL 1 4.301 6.650 -5.474 1.00 0.00 H +HETATM 210 HA2 UNL 1 3.606 7.492 -4.077 1.00 0.00 H +CONECT 1 2 109 110 111 +CONECT 2 3 112 113 +CONECT 3 4 114 115 +CONECT 4 5 116 117 +CONECT 5 6 118 119 +CONECT 6 7 120 121 +CONECT 7 8 +CONECT 8 9 53 53 +CONECT 9 10 56 56 +CONECT 10 11 122 123 +CONECT 11 12 12 16 +CONECT 12 13 124 +CONECT 13 14 14 105 +CONECT 14 15 125 +CONECT 15 16 16 24 +CONECT 16 17 +CONECT 17 18 +CONECT 18 19 126 127 +CONECT 19 20 128 129 +CONECT 20 21 130 131 +CONECT 21 22 132 133 +CONECT 22 23 134 135 +CONECT 23 136 137 138 +CONECT 24 25 139 140 +CONECT 25 26 26 30 +CONECT 26 27 141 +CONECT 27 28 28 101 +CONECT 28 29 142 +CONECT 29 30 30 38 +CONECT 30 31 +CONECT 31 32 +CONECT 32 33 143 144 +CONECT 33 34 145 146 +CONECT 34 35 147 148 +CONECT 35 36 149 150 +CONECT 36 37 151 152 +CONECT 37 153 154 155 +CONECT 38 39 156 157 +CONECT 39 40 40 89 +CONECT 40 41 158 +CONECT 41 42 42 97 +CONECT 42 43 159 +CONECT 43 44 89 89 +CONECT 44 45 160 161 +CONECT 45 46 46 77 +CONECT 46 47 82 +CONECT 47 48 75 75 +CONECT 48 49 162 163 +CONECT 49 50 50 63 +CONECT 50 51 68 +CONECT 51 52 61 61 +CONECT 52 53 164 165 +CONECT 53 54 +CONECT 54 55 55 166 +CONECT 55 56 57 +CONECT 56 167 +CONECT 57 58 58 59 59 +CONECT 57 60 +CONECT 61 62 168 +CONECT 62 63 63 64 +CONECT 63 169 +CONECT 64 65 65 66 66 +CONECT 64 67 +CONECT 68 69 +CONECT 69 70 170 171 +CONECT 70 71 172 173 +CONECT 71 72 174 175 +CONECT 72 73 176 177 +CONECT 73 74 178 179 +CONECT 74 180 181 182 +CONECT 75 76 183 +CONECT 76 77 77 78 +CONECT 77 184 +CONECT 78 79 79 80 80 +CONECT 78 81 +CONECT 82 83 +CONECT 83 84 185 186 +CONECT 84 85 187 188 +CONECT 85 86 189 190 +CONECT 86 87 191 192 +CONECT 87 88 193 194 +CONECT 88 195 196 197 +CONECT 89 90 +CONECT 90 91 +CONECT 91 92 198 199 +CONECT 92 93 200 201 +CONECT 93 94 202 203 +CONECT 94 95 204 205 +CONECT 95 96 206 207 +CONECT 96 208 209 210 +CONECT 97 98 98 99 99 +CONECT 97 100 +CONECT 101 102 102 103 103 +CONECT 101 104 +CONECT 105 106 106 107 107 +CONECT 105 108 +END diff --git a/structures_3d/JTZXWLHAKGIYPG-UHFFFAOYSA-H.sdf b/structures_3d/JTZXWLHAKGIYPG-UHFFFAOYSA-H.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9c499780a035cf346626d56cd2447bf10198d7c5 --- /dev/null +++ b/structures_3d/JTZXWLHAKGIYPG-UHFFFAOYSA-H.sdf @@ -0,0 +1,432 @@ + + RDKit 3D + +210216 0 0 0 0 0 0 0 0999 V2000 + -3.1867 -5.6941 6.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1280 -4.5122 6.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5910 -3.4386 5.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3680 -3.9541 4.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1028 -2.8157 3.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8219 -3.3612 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9025 -2.2962 0.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2529 -2.7829 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6095 -2.9955 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7781 -2.6045 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9325 -1.3109 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0280 -1.3105 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3054 -0.2127 2.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4453 0.8826 2.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3483 0.9365 1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1710 -0.1251 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2171 -0.0238 -0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5817 0.8371 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3145 0.0708 -2.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6695 0.9180 -3.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4674 2.1959 -3.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7573 1.9724 -2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5460 3.2679 -2.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4472 2.1618 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9746 1.9437 2.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5935 1.3223 3.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2368 1.1302 3.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2449 1.4627 2.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5921 2.1056 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9601 2.4115 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3725 3.1358 0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8864 4.4902 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0645 5.4662 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4695 5.8686 1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4815 6.7700 2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3850 8.2035 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1866 8.4304 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4312 2.2691 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8583 2.7025 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1445 3.6371 1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4693 3.9915 1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5119 3.3511 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2655 2.4169 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5181 1.7829 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6377 0.6091 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7912 -0.5178 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9643 -1.4727 -2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9822 -2.5880 -2.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5175 -2.2262 -2.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5141 -2.7911 -2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1710 -2.3428 -2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7933 -2.6768 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2187 -3.0933 -1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5433 -3.8772 -2.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8725 -4.2526 -2.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8960 -3.7798 -1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2982 -5.4658 -3.9979 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8867 -4.6494 -5.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0248 -6.1043 -4.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2396 -6.3660 -3.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1906 -1.4419 -3.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7732 -0.9925 -4.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1223 -1.3414 -3.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3112 0.0745 -5.5235 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3849 1.0679 -5.5722 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9978 0.6144 -5.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3065 -0.8642 -6.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8728 -3.8088 -1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3922 -5.0797 -1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5371 -5.9045 -2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6187 -6.2501 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8498 -6.8586 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8958 -7.2926 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1660 -7.7842 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1607 -1.4382 -3.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1048 -0.4385 -2.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8222 0.6005 -2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7183 -0.4782 -3.8107 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5675 -1.4879 -4.8583 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8867 0.8916 -4.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6256 -0.8584 -2.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8036 -0.6381 -0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9329 -1.7520 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1060 -1.6423 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8600 -0.6072 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1146 -0.3221 3.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2266 -1.1394 4.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3497 -2.6381 4.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9247 2.2476 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5331 1.6556 -1.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0347 2.2646 -2.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1217 3.3667 -3.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2399 4.7360 -2.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6489 5.3396 -2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3693 5.5108 -3.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6999 6.5172 -4.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8890 5.3688 3.0581 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6589 6.1542 3.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9729 6.0566 2.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3073 4.7043 4.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7762 0.3892 5.2348 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4974 -0.2809 4.9773 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8803 -0.5223 5.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7053 1.5505 6.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7931 -0.2455 3.6961 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7559 -1.5704 4.3114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6171 0.8668 4.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8701 -0.0553 2.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1962 -5.3600 7.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0779 -6.2618 5.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5818 -6.3741 7.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1006 -4.8723 6.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3023 -4.0492 7.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3074 -2.6062 5.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6490 -3.0439 5.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2543 -4.5124 3.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5206 -4.6487 4.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9633 -2.1384 3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2457 -2.2134 3.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8126 -3.7867 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5335 -4.1640 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6796 -2.6505 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8664 -3.4290 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6906 -2.1723 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6426 1.6990 3.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6532 1.2499 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1841 1.6828 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6875 -0.7661 -2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2232 -0.3867 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7418 1.1895 -4.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2353 0.2868 -4.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8324 2.9200 -2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7135 2.6509 -4.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3841 1.2199 -2.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5236 1.5948 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4406 3.1027 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8642 3.6354 -3.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9392 4.0436 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8188 2.8367 2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5928 2.7320 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3389 0.9941 4.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7888 1.2006 2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3774 4.6306 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1565 4.6925 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9352 5.0071 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8248 6.3660 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6325 4.9638 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4406 6.3783 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8470 6.8367 3.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4893 6.3079 2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2807 8.8880 2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3047 8.4863 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2496 8.2240 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2236 7.7991 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1637 9.4734 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0754 2.9810 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4537 1.2909 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3492 4.1038 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5327 3.6153 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0323 2.6272 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1453 1.4899 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1354 -3.3987 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2723 -3.0329 -3.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8111 -1.7732 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3804 -3.4727 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7743 -4.2222 -3.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9186 -4.0750 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2131 -1.0733 -3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8547 -0.9209 -4.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5998 -4.9813 -2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9568 -5.6055 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1295 -6.8333 -2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9859 -5.3514 -3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2092 -6.9562 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9216 -5.3539 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5535 -7.7199 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2861 -6.1179 -2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4881 -8.0973 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1449 -6.4569 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6357 -6.9788 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8871 -8.1326 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9511 -8.6146 -2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3697 -2.1984 -3.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5609 1.3914 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9950 -1.8218 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0225 -2.6924 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0249 -1.3928 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2640 -2.6231 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0284 -0.9259 3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5417 0.3299 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0929 0.7371 3.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0217 -0.4523 2.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3636 -0.9309 5.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1149 -0.7915 5.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5566 -3.1337 5.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4153 -3.0569 4.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1643 -2.8765 3.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0614 1.4608 -3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0663 2.6142 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0773 3.0383 -2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3361 3.4983 -4.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8429 4.6751 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5795 5.4378 -2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2772 4.7259 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5790 6.3202 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3924 5.8565 -3.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4663 4.5458 -4.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7049 6.1804 -4.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3010 6.6496 -5.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6064 7.4922 -4.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 15 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 29 38 1 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 2 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 2 0 + 55 56 1 0 + 55 57 1 0 + 57 58 2 0 + 57 59 2 0 + 57 60 1 0 + 51 61 2 0 + 61 62 1 0 + 62 63 2 0 + 62 64 1 0 + 64 65 2 0 + 64 66 2 0 + 64 67 1 0 + 50 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 47 75 2 0 + 75 76 1 0 + 76 77 2 0 + 76 78 1 0 + 78 79 2 0 + 78 80 2 0 + 78 81 1 0 + 46 82 1 0 + 82 83 1 0 + 83 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 1 0 + 87 88 1 0 + 43 89 2 0 + 89 90 1 0 + 90 91 1 0 + 91 92 1 0 + 92 93 1 0 + 93 94 1 0 + 94 95 1 0 + 95 96 1 0 + 41 97 1 0 + 97 98 2 0 + 97 99 2 0 + 97100 1 0 + 27101 1 0 +101102 2 0 +101103 2 0 +101104 1 0 + 13105 1 0 +105106 2 0 +105107 2 0 +105108 1 0 + 53 8 2 0 + 56 9 2 0 + 16 11 1 0 + 30 25 1 0 + 89 39 1 0 + 77 45 1 0 + 63 49 1 0 + 1109 1 0 + 1110 1 0 + 1111 1 0 + 2112 1 0 + 2113 1 0 + 3114 1 0 + 3115 1 0 + 4116 1 0 + 4117 1 0 + 5118 1 0 + 5119 1 0 + 6120 1 0 + 6121 1 0 + 10122 1 0 + 10123 1 0 + 12124 1 0 + 14125 1 0 + 18126 1 0 + 18127 1 0 + 19128 1 0 + 19129 1 0 + 20130 1 0 + 20131 1 0 + 21132 1 0 + 21133 1 0 + 22134 1 0 + 22135 1 0 + 23136 1 0 + 23137 1 0 + 23138 1 0 + 24139 1 0 + 24140 1 0 + 26141 1 0 + 28142 1 0 + 32143 1 0 + 32144 1 0 + 33145 1 0 + 33146 1 0 + 34147 1 0 + 34148 1 0 + 35149 1 0 + 35150 1 0 + 36151 1 0 + 36152 1 0 + 37153 1 0 + 37154 1 0 + 37155 1 0 + 38156 1 0 + 38157 1 0 + 40158 1 0 + 42159 1 0 + 44160 1 0 + 44161 1 0 + 48162 1 0 + 48163 1 0 + 52164 1 0 + 52165 1 0 + 54166 1 0 + 56167 1 0 + 61168 1 0 + 63169 1 0 + 69170 1 0 + 69171 1 0 + 70172 1 0 + 70173 1 0 + 71174 1 0 + 71175 1 0 + 72176 1 0 + 72177 1 0 + 73178 1 0 + 73179 1 0 + 74180 1 0 + 74181 1 0 + 74182 1 0 + 75183 1 0 + 77184 1 0 + 83185 1 0 + 83186 1 0 + 84187 1 0 + 84188 1 0 + 85189 1 0 + 85190 1 0 + 86191 1 0 + 86192 1 0 + 87193 1 0 + 87194 1 0 + 88195 1 0 + 88196 1 0 + 88197 1 0 + 91198 1 0 + 91199 1 0 + 92200 1 0 + 92201 1 0 + 93202 1 0 + 93203 1 0 + 94204 1 0 + 94205 1 0 + 95206 1 0 + 95207 1 0 + 96208 1 0 + 96209 1 0 + 96210 1 0 +M CHG 6 60 -1 67 -1 81 -1 100 -1 104 -1 108 -1 +M END diff --git a/structures_3d/JTZXWLHAKGIYPG-UHFFFAOYSA-H.xyz b/structures_3d/JTZXWLHAKGIYPG-UHFFFAOYSA-H.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ccb7cce5893d23e96b72f5dc50bcf724a3824da5 --- /dev/null +++ b/structures_3d/JTZXWLHAKGIYPG-UHFFFAOYSA-H.xyz @@ -0,0 +1,212 @@ +210 + +C -3.186657 -5.694062 6.680163 +C -4.127960 -4.512209 6.501096 +C -3.591015 -3.438606 5.549376 +C -3.367975 -3.954092 4.127567 +C -3.102802 -2.815678 3.138611 +C -2.821853 -3.361162 1.740674 +O -2.902467 -2.296154 0.789699 +C -3.252918 -2.782904 -0.447886 +C -4.609529 -2.995459 -0.741262 +C -5.778109 -2.604495 0.145923 +C -5.932533 -1.310946 0.939243 +C -7.027990 -1.310467 1.838786 +C -7.305351 -0.212728 2.654804 +C -6.445287 0.882643 2.663768 +C -5.348258 0.936533 1.778501 +C -5.170978 -0.125145 0.848040 +O -4.217132 -0.023774 -0.129560 +C -4.581673 0.837132 -1.211275 +C -5.314479 0.070839 -2.311944 +C -5.669507 0.918017 -3.536723 +C -6.467380 2.195936 -3.267910 +C -7.757324 1.972377 -2.474845 +C -8.546031 3.267929 -2.333426 +C -4.447241 2.161840 1.843539 +C -2.974637 1.943683 2.145175 +C -2.593517 1.322309 3.345117 +C -1.236765 1.130174 3.635690 +C -0.244943 1.462694 2.697476 +C -0.592091 2.105613 1.491045 +C -1.960090 2.411465 1.275136 +O -2.372466 3.135816 0.179277 +C -1.886428 4.490178 0.179779 +C -3.064485 5.466191 0.231046 +C -3.469488 5.868612 1.651860 +C -2.481502 6.769961 2.404879 +C -2.384967 8.203546 1.865147 +C -1.186584 8.430387 0.952432 +C 0.431169 2.269100 0.369856 +C 1.858308 2.702537 0.689449 +C 2.144457 3.637096 1.699563 +C 3.469304 3.991501 1.944863 +C 4.511854 3.351136 1.262602 +C 4.265507 2.416902 0.228759 +C 5.518099 1.782945 -0.353853 +C 5.637692 0.609076 -1.320882 +C 4.791220 -0.517826 -1.417197 +C 4.964270 -1.472740 -2.456687 +C 3.982175 -2.587997 -2.798768 +C 2.517507 -2.226233 -2.953053 +C 1.514118 -2.791081 -2.139187 +C 0.171031 -2.342833 -2.185495 +C -0.793330 -2.676796 -1.053149 +C -2.218664 -3.093328 -1.369509 +C -2.543254 -3.877224 -2.486472 +C -3.872514 -4.252638 -2.709246 +C -4.895967 -3.779755 -1.876245 +S -4.298157 -5.465836 -3.997896 +O -4.886688 -4.649394 -5.051341 +O -3.024815 -6.104307 -4.326316 +O -5.239629 -6.366009 -3.322825 +C -0.190565 -1.441880 -3.204392 +C 0.773189 -0.992517 -4.120998 +C 2.122265 -1.341385 -3.967920 +S 0.311150 0.074483 -5.523477 +O 1.384880 1.067892 -5.572207 +O -0.997801 0.614396 -5.162137 +O 0.306469 -0.864156 -6.645258 +O 1.872805 -3.808802 -1.279473 +C 1.392246 -5.079676 -1.756757 +C 2.537086 -5.904513 -2.346489 +C 3.618742 -6.250072 -1.318692 +C 4.849808 -6.858568 -1.996553 +C 5.895848 -7.292610 -0.971500 +C 7.165963 -7.784248 -1.653010 +C 6.160673 -1.438182 -3.201225 +C 7.104760 -0.438476 -2.979785 +C 6.822209 0.600456 -2.093948 +S 8.718297 -0.478196 -3.810714 +O 8.567549 -1.487899 -4.858298 +O 8.886704 0.891590 -4.298738 +O 9.625638 -0.858376 -2.728403 +O 3.803551 -0.638133 -0.476308 +C 3.932919 -1.752033 0.407335 +C 5.106034 -1.642347 1.383601 +C 4.860031 -0.607216 2.485510 +C 6.114584 -0.322051 3.318271 +C 6.226570 -1.139352 4.609325 +C 6.349698 -2.638109 4.397694 +C 2.924746 2.247632 -0.144341 +O 2.533093 1.655631 -1.317733 +C 3.034685 2.264550 -2.515352 +C 2.121737 3.366688 -3.059294 +C 2.239866 4.736019 -2.376804 +C 3.648877 5.339594 -2.304643 +C 4.369277 5.510828 -3.645054 +C 3.699896 6.517204 -4.567292 +S 3.889036 5.368770 3.058143 +O 2.658900 6.154236 3.150249 +O 4.972851 6.056620 2.349098 +O 4.307268 4.704337 4.288553 +S -0.776185 0.389157 5.234839 +O 0.497365 -0.280893 4.977272 +O -1.880318 -0.522257 5.536534 +O -0.705327 1.550537 6.125695 +S -8.793121 -0.245538 3.696140 +O -8.755865 -1.570363 4.311446 +O -8.617125 0.866763 4.628039 +O -9.870079 -0.055337 2.723581 +H -2.196224 -5.360008 7.005257 +H -3.077949 -6.261839 5.752697 +H -3.581840 -6.374137 7.441972 +H -5.100620 -4.872322 6.142828 +H -4.302305 -4.049234 7.480252 +H -4.307449 -2.606157 5.531178 +H -2.648958 -3.043906 5.945727 +H -4.254279 -4.512381 3.797653 +H -2.520551 -4.648715 4.111433 +H -3.963333 -2.138427 3.114137 +H -2.245656 -2.213393 3.461092 +H -1.812571 -3.786680 1.709125 +H -3.533463 -4.164025 1.513174 +H -6.679613 -2.650478 -0.480463 +H -5.866390 -3.428974 0.867736 +H -7.690616 -2.172255 1.898835 +H -6.642581 1.699035 3.355016 +H -3.653228 1.249890 -1.615463 +H -5.184056 1.682807 -0.868788 +H -4.687471 -0.766064 -2.641398 +H -6.223162 -0.386671 -1.906145 +H -4.741805 1.189537 -4.059848 +H -6.235279 0.286775 -4.233636 +H -5.832353 2.920015 -2.741986 +H -6.713462 2.650936 -4.234610 +H -8.384053 1.219885 -2.970667 +H -7.523649 1.594773 -1.470879 +H -9.440570 3.102668 -1.723927 +H -8.864244 3.635393 -3.317068 +H -7.939194 4.043616 -1.851925 +H -4.818750 2.836697 2.629186 +H -4.592759 2.732039 0.921471 +H -3.338937 0.994081 4.064210 +H 0.788765 1.200611 2.911765 +H -1.377380 4.630563 -0.780488 +H -1.156487 4.692509 0.969955 +H -3.935248 5.007129 -0.256953 +H -2.824775 6.365989 -0.345124 +H -3.632462 4.963770 2.249174 +H -4.440607 6.378255 1.601911 +H -2.847024 6.836713 3.438496 +H -1.489283 6.307861 2.465820 +H -2.280718 8.888002 2.716680 +H -3.304748 8.486278 1.343909 +H -0.249627 8.223990 1.480369 +H -1.223555 7.799136 0.061561 +H -1.163704 9.473396 0.622349 +H 0.075359 2.980988 -0.381755 +H 0.453729 1.290912 -0.132465 +H 1.349168 4.103771 2.273782 +H 5.532707 3.615275 1.531852 +H 6.032340 2.627196 -0.839029 +H 6.145319 1.489873 0.501553 +H 4.135391 -3.398662 -2.083871 +H 4.272267 -3.032913 -3.761739 +H -0.811061 -1.773234 -0.429761 +H -0.380430 -3.472652 -0.420756 +H -1.774297 -4.222227 -3.173320 +H -5.918589 -4.074992 -2.108059 +H -1.213086 -1.073331 -3.284484 +H 2.854725 -0.920866 -4.651603 +H 0.599821 -4.981271 -2.509368 +H 0.956783 -5.605532 -0.901629 +H 2.129520 -6.833332 -2.763080 +H 2.985940 -5.351442 -3.179445 +H 3.209243 -6.956170 -0.586523 +H 3.921635 -5.353878 -0.764368 +H 4.553530 -7.719945 -2.607659 +H 5.286083 -6.117855 -2.678939 +H 5.488123 -8.097257 -0.348621 +H 6.144867 -6.456867 -0.307560 +H 7.635726 -6.978803 -2.227143 +H 7.887060 -8.132590 -0.906910 +H 6.951137 -8.614561 -2.335627 +H 6.369731 -2.198372 -3.949938 +H 7.560904 1.391421 -1.980340 +H 2.995001 -1.821763 0.970784 +H 4.022460 -2.692356 -0.141328 +H 6.024894 -1.392831 0.840167 +H 5.264015 -2.623056 1.836984 +H 4.028398 -0.925898 3.125617 +H 4.541722 0.329899 2.021853 +H 6.092947 0.737057 3.608752 +H 7.021659 -0.452348 2.712486 +H 5.363575 -0.930907 5.254556 +H 7.114948 -0.791509 5.155221 +H 6.556617 -3.133748 5.352698 +H 5.415262 -3.056919 4.008848 +H 7.164298 -2.876452 3.703821 +H 3.061428 1.460846 -3.260036 +H 4.066319 2.614155 -2.425238 +H 1.077292 3.038344 -2.986562 +H 2.336081 3.498254 -4.127964 +H 1.842850 4.675074 -1.359568 +H 1.579457 5.437846 -2.903655 +H 4.277234 4.725861 -1.650651 +H 3.579036 6.320221 -1.813843 +H 5.392447 5.856468 -3.442412 +H 4.466250 4.545763 -4.157607 +H 2.704893 6.180379 -4.870823 +H 4.300965 6.649578 -5.474136 +H 3.606370 7.492180 -4.077283 diff --git a/structures_3d/JTZZTZFRUHWXDF-UHFFFAOYSA-N.pdb b/structures_3d/JTZZTZFRUHWXDF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3bdf948ec54cd39e1f4aa1cdca0f77f005e39d1f --- /dev/null +++ b/structures_3d/JTZZTZFRUHWXDF-UHFFFAOYSA-N.pdb @@ -0,0 +1,94 @@ +HETATM 1 C1 UNL 1 10.574 -0.476 -1.130 1.00 0.00 C +HETATM 2 N1 UNL 1 9.117 -0.471 -0.914 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 8.605 -0.025 0.254 1.00 0.00 C +HETATM 4 C3 UNL 1 7.231 -0.020 0.468 1.00 0.00 C +HETATM 5 C4 UNL 1 8.305 -0.932 -1.891 1.00 0.00 C +HETATM 6 C5 UNL 1 6.926 -0.943 -1.720 1.00 0.00 C +HETATM 7 C6 UNL 1 6.372 -0.470 -0.532 1.00 0.00 C +HETATM 8 C7 UNL 1 4.917 -0.522 -0.352 1.00 0.00 C +HETATM 9 C8 UNL 1 4.206 0.430 0.275 1.00 0.00 C +HETATM 10 C9 UNL 1 2.750 0.357 0.463 1.00 0.00 C +HETATM 11 C10 UNL 1 2.199 0.794 1.668 1.00 0.00 C +HETATM 12 C11 UNL 1 0.814 0.746 1.878 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.075 0.279 0.896 1.00 0.00 C +HETATM 14 N2 UNL 1 -1.448 0.225 1.149 1.00 0.00 N +HETATM 15 C13 UNL 1 -2.090 1.443 1.696 1.00 0.00 C +HETATM 16 C14 UNL 1 -2.181 2.606 0.692 1.00 0.00 C +HETATM 17 S1 UNL 1 -3.505 2.440 -0.565 1.00 0.00 S +HETATM 18 C15 UNL 1 -4.977 2.783 0.474 1.00 0.00 C +HETATM 19 C16 UNL 1 -6.008 1.652 0.427 1.00 0.00 C +HETATM 20 O1 UNL 1 -6.829 1.750 -0.737 1.00 0.00 O +HETATM 21 C17 UNL 1 -6.582 0.761 -1.738 1.00 0.00 C +HETATM 22 C18 UNL 1 -7.237 -0.586 -1.405 1.00 0.00 C +HETATM 23 O2 UNL 1 -6.520 -1.353 -0.428 1.00 0.00 O +HETATM 24 C19 UNL 1 -5.356 -1.994 -0.958 1.00 0.00 C +HETATM 25 C20 UNL 1 -4.728 -2.844 0.144 1.00 0.00 C +HETATM 26 S2 UNL 1 -3.025 -3.339 -0.286 1.00 0.00 S +HETATM 27 C21 UNL 1 -2.071 -2.149 0.731 1.00 0.00 C +HETATM 28 C22 UNL 1 -2.317 -0.677 0.367 1.00 0.00 C +HETATM 29 C23 UNL 1 0.499 -0.143 -0.312 1.00 0.00 C +HETATM 30 C24 UNL 1 1.884 -0.098 -0.532 1.00 0.00 C +HETATM 31 H1 UNL 1 11.074 0.071 -0.327 1.00 0.00 H +HETATM 32 H2 UNL 1 10.903 -1.518 -1.142 1.00 0.00 H +HETATM 33 H3 UNL 1 10.777 0.011 -2.088 1.00 0.00 H +HETATM 34 H4 UNL 1 9.299 0.321 1.015 1.00 0.00 H +HETATM 35 H5 UNL 1 6.843 0.325 1.424 1.00 0.00 H +HETATM 36 H6 UNL 1 8.772 -1.290 -2.805 1.00 0.00 H +HETATM 37 H7 UNL 1 6.289 -1.314 -2.519 1.00 0.00 H +HETATM 38 H8 UNL 1 4.416 -1.396 -0.766 1.00 0.00 H +HETATM 39 H9 UNL 1 4.679 1.312 0.698 1.00 0.00 H +HETATM 40 H10 UNL 1 2.835 1.156 2.473 1.00 0.00 H +HETATM 41 H11 UNL 1 0.442 1.047 2.854 1.00 0.00 H +HETATM 42 H12 UNL 1 -1.539 1.794 2.576 1.00 0.00 H +HETATM 43 H13 UNL 1 -3.083 1.189 2.087 1.00 0.00 H +HETATM 44 H14 UNL 1 -2.356 3.543 1.232 1.00 0.00 H +HETATM 45 H15 UNL 1 -1.236 2.727 0.155 1.00 0.00 H +HETATM 46 H16 UNL 1 -5.421 3.716 0.112 1.00 0.00 H +HETATM 47 H17 UNL 1 -4.660 2.938 1.509 1.00 0.00 H +HETATM 48 H18 UNL 1 -6.686 1.781 1.278 1.00 0.00 H +HETATM 49 H19 UNL 1 -5.538 0.672 0.544 1.00 0.00 H +HETATM 50 H20 UNL 1 -5.510 0.674 -1.930 1.00 0.00 H +HETATM 51 H21 UNL 1 -7.047 1.143 -2.652 1.00 0.00 H +HETATM 52 H22 UNL 1 -8.233 -0.408 -0.987 1.00 0.00 H +HETATM 53 H23 UNL 1 -7.358 -1.188 -2.313 1.00 0.00 H +HETATM 54 H24 UNL 1 -4.657 -1.229 -1.305 1.00 0.00 H +HETATM 55 H25 UNL 1 -5.637 -2.626 -1.808 1.00 0.00 H +HETATM 56 H26 UNL 1 -4.748 -2.328 1.110 1.00 0.00 H +HETATM 57 H27 UNL 1 -5.325 -3.753 0.279 1.00 0.00 H +HETATM 58 H28 UNL 1 -2.305 -2.325 1.787 1.00 0.00 H +HETATM 59 H29 UNL 1 -1.016 -2.409 0.600 1.00 0.00 H +HETATM 60 H30 UNL 1 -2.209 -0.499 -0.708 1.00 0.00 H +HETATM 61 H31 UNL 1 -3.360 -0.448 0.607 1.00 0.00 H +HETATM 62 H32 UNL 1 -0.120 -0.498 -1.130 1.00 0.00 H +HETATM 63 H33 UNL 1 2.263 -0.417 -1.500 1.00 0.00 H +CONECT 1 2 31 32 33 +CONECT 2 3 3 5 +CONECT 3 4 34 +CONECT 4 7 7 35 +CONECT 5 6 6 36 +CONECT 6 7 37 +CONECT 7 8 +CONECT 8 9 9 38 +CONECT 9 10 39 +CONECT 10 11 30 30 +CONECT 11 12 12 40 +CONECT 12 13 41 +CONECT 13 14 29 29 +CONECT 14 15 28 +CONECT 15 16 42 43 +CONECT 16 17 44 45 +CONECT 17 18 +CONECT 18 19 46 47 +CONECT 19 20 48 49 +CONECT 20 21 +CONECT 21 22 50 51 +CONECT 22 23 52 53 +CONECT 23 24 +CONECT 24 25 54 55 +CONECT 25 26 56 57 +CONECT 26 27 +CONECT 27 28 58 59 +CONECT 28 60 61 +CONECT 29 30 62 +CONECT 30 63 +END diff --git a/structures_3d/JTZZTZFRUHWXDF-UHFFFAOYSA-N.sdf b/structures_3d/JTZZTZFRUHWXDF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1111a6d6e7000108dcb2ec6776cb8fb232aef352 --- /dev/null +++ b/structures_3d/JTZZTZFRUHWXDF-UHFFFAOYSA-N.sdf @@ -0,0 +1,134 @@ + + RDKit 3D + + 63 65 0 0 0 0 0 0 0 0999 V2000 + 10.5743 -0.4760 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1173 -0.4710 -0.9138 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6054 -0.0245 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2311 -0.0196 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3053 -0.9317 -1.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9262 -0.9429 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3718 -0.4702 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9166 -0.5218 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2058 0.4297 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7502 0.3566 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1992 0.7936 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8137 0.7462 1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0747 0.2790 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4480 0.2250 1.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0897 1.4431 1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1812 2.6063 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5046 2.4402 -0.5651 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9774 2.7835 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0075 1.6517 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8289 1.7498 -0.7368 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5816 0.7611 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2369 -0.5864 -1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5200 -1.3530 -0.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3563 -1.9937 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7285 -2.8445 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0251 -3.3390 -0.2863 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0708 -2.1485 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3170 -0.6771 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4991 -0.1427 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8844 -0.0982 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0735 0.0712 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9032 -1.5180 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7774 0.0110 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2990 0.3209 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8430 0.3255 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7716 -1.2903 -2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2893 -1.3143 -2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4161 -1.3961 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6791 1.3122 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8348 1.1558 2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4423 1.0472 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5388 1.7937 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0827 1.1891 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3560 3.5431 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2359 2.7272 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4214 3.7160 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6598 2.9382 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6865 1.7811 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5379 0.6717 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5098 0.6743 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0473 1.1433 -2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2334 -0.4080 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3577 -1.1875 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6568 -1.2289 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6372 -2.6261 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7484 -2.3279 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3253 -3.7531 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3046 -2.3250 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0161 -2.4092 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2087 -0.4991 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3602 -0.4482 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1200 -0.4981 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2629 -0.4169 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 13 29 2 0 + 29 30 1 0 + 7 4 2 0 + 30 10 2 0 + 28 14 1 0 + 1 31 1 0 + 1 32 1 0 + 1 33 1 0 + 3 34 1 0 + 4 35 1 0 + 5 36 1 0 + 6 37 1 0 + 8 38 1 0 + 9 39 1 0 + 11 40 1 0 + 12 41 1 0 + 15 42 1 0 + 15 43 1 0 + 16 44 1 0 + 16 45 1 0 + 18 46 1 0 + 18 47 1 0 + 19 48 1 0 + 19 49 1 0 + 21 50 1 0 + 21 51 1 0 + 22 52 1 0 + 22 53 1 0 + 24 54 1 0 + 24 55 1 0 + 25 56 1 0 + 25 57 1 0 + 27 58 1 0 + 27 59 1 0 + 28 60 1 0 + 28 61 1 0 + 29 62 1 0 + 30 63 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/JTZZTZFRUHWXDF-UHFFFAOYSA-N.xyz b/structures_3d/JTZZTZFRUHWXDF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..06ddcfc058d085079f89abd216fd4f9de9e17d76 --- /dev/null +++ b/structures_3d/JTZZTZFRUHWXDF-UHFFFAOYSA-N.xyz @@ -0,0 +1,65 @@ +63 + +C 10.574297 -0.475992 -1.130423 +N 9.117271 -0.470950 -0.913832 +C 8.605397 -0.024523 0.253905 +C 7.231135 -0.019597 0.468257 +C 8.305259 -0.931654 -1.891361 +C 6.926217 -0.942865 -1.719529 +C 6.371781 -0.470192 -0.531949 +C 4.916602 -0.521832 -0.352097 +C 4.205825 0.429678 0.274606 +C 2.750247 0.356605 0.463104 +C 2.199151 0.793587 1.667829 +C 0.813663 0.746207 1.878128 +C -0.074748 0.278969 0.896488 +N -1.448014 0.225039 1.148535 +C -2.089678 1.443095 1.696464 +C -2.181201 2.606296 0.692416 +S -3.504573 2.440180 -0.565112 +C -4.977393 2.783477 0.474240 +C -6.007513 1.651692 0.426559 +O -6.828855 1.749826 -0.736783 +C -6.581571 0.761079 -1.737560 +C -7.236878 -0.586436 -1.404765 +O -6.520041 -1.352957 -0.428392 +C -5.356291 -1.993747 -0.957976 +C -4.728467 -2.844480 0.144489 +S -3.025079 -3.338953 -0.286292 +C -2.070807 -2.148510 0.731287 +C -2.317002 -0.677121 0.367108 +C 0.499134 -0.142690 -0.311590 +C 1.884407 -0.098179 -0.532423 +H 11.073506 0.071165 -0.327320 +H 10.903204 -1.517993 -1.142057 +H 10.777353 0.010975 -2.087869 +H 9.299033 0.320924 1.015130 +H 6.843028 0.325495 1.424167 +H 8.771570 -1.290251 -2.804649 +H 6.289293 -1.314282 -2.519368 +H 4.416129 -1.396118 -0.766170 +H 4.679127 1.312194 0.697550 +H 2.834757 1.155839 2.472602 +H 0.442283 1.047200 2.854245 +H -1.538832 1.793670 2.576043 +H -3.082714 1.189111 2.087249 +H -2.356025 3.543102 1.232355 +H -1.235909 2.727213 0.154625 +H -5.421368 3.716011 0.111829 +H -4.659773 2.938219 1.509325 +H -6.686483 1.781111 1.277873 +H -5.537918 0.671672 0.543719 +H -5.509830 0.674338 -1.929605 +H -7.047312 1.143256 -2.652176 +H -8.233396 -0.407959 -0.987341 +H -7.357655 -1.187532 -2.313080 +H -4.656765 -1.228858 -1.304924 +H -5.637212 -2.626068 -1.807789 +H -4.748402 -2.327899 1.109954 +H -5.325277 -3.753119 0.279479 +H -2.304579 -2.324952 1.786795 +H -1.016093 -2.409203 0.599725 +H -2.208667 -0.499142 -0.708415 +H -3.360175 -0.448195 0.607474 +H -0.120039 -0.498096 -1.130070 +H 2.262865 -0.416878 -1.500178 diff --git a/structures_3d/JUGOREOARAHOCO-UHFFFAOYSA-M.pdb b/structures_3d/JUGOREOARAHOCO-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a55b76eefb40bcc0fb0735718f7b992e82af63e7 --- /dev/null +++ b/structures_3d/JUGOREOARAHOCO-UHFFFAOYSA-M.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 4.055 -0.514 0.308 1.00 0.00 C +HETATM 2 C2 UNL 1 2.562 -0.595 0.246 1.00 0.00 C +HETATM 3 O1 UNL 1 1.823 -0.799 1.200 1.00 0.00 O +HETATM 4 O2 UNL 1 2.116 -0.377 -1.025 1.00 0.00 O +HETATM 5 C3 UNL 1 0.696 -0.534 -1.191 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.075 0.673 -0.625 1.00 0.00 C +HETATM 7 N1 UNL 1 -1.458 0.334 -0.025 1.00 0.00 N1+ +HETATM 8 C5 UNL 1 -2.340 -0.399 -1.023 1.00 0.00 C +HETATM 9 C6 UNL 1 -2.141 1.649 0.357 1.00 0.00 C +HETATM 10 C7 UNL 1 -1.300 -0.500 1.249 1.00 0.00 C +HETATM 11 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 12 H1 UNL 1 4.495 -1.233 -0.388 1.00 0.00 H +HETATM 13 H2 UNL 1 4.389 -0.763 1.319 1.00 0.00 H +HETATM 14 H3 UNL 1 4.380 0.501 0.068 1.00 0.00 H +HETATM 15 H4 UNL 1 0.395 -1.494 -0.759 1.00 0.00 H +HETATM 16 H5 UNL 1 0.509 -0.610 -2.268 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.251 1.394 -1.433 1.00 0.00 H +HETATM 18 H7 UNL 1 0.488 1.197 0.156 1.00 0.00 H +HETATM 19 H8 UNL 1 -2.407 0.204 -1.933 1.00 0.00 H +HETATM 20 H9 UNL 1 -3.331 -0.531 -0.577 1.00 0.00 H +HETATM 21 H10 UNL 1 -1.898 -1.375 -1.239 1.00 0.00 H +HETATM 22 H11 UNL 1 -1.506 2.173 1.078 1.00 0.00 H +HETATM 23 H12 UNL 1 -3.114 1.419 0.802 1.00 0.00 H +HETATM 24 H13 UNL 1 -2.269 2.248 -0.549 1.00 0.00 H +HETATM 25 H14 UNL 1 -0.652 0.044 1.941 1.00 0.00 H +HETATM 26 H15 UNL 1 -0.874 -1.472 0.991 1.00 0.00 H +HETATM 27 H16 UNL 1 -2.292 -0.639 1.689 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 3 4 +CONECT 4 5 +CONECT 5 6 15 16 +CONECT 6 7 17 18 +CONECT 7 8 9 10 +CONECT 8 19 20 21 +CONECT 9 22 23 24 +CONECT 10 25 26 27 +END diff --git a/structures_3d/JUGOREOARAHOCO-UHFFFAOYSA-M.sdf b/structures_3d/JUGOREOARAHOCO-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c6c8d9f52393387e4f47a94743925f7a6a809c28 --- /dev/null +++ b/structures_3d/JUGOREOARAHOCO-UHFFFAOYSA-M.sdf @@ -0,0 +1,58 @@ + + RDKit 3D + + 27 25 0 0 0 0 0 0 0 0999 V2000 + 4.0551 -0.5141 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5621 -0.5950 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8233 -0.7992 1.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1165 -0.3774 -1.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6962 -0.5343 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0750 0.6730 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4575 0.3341 -0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3404 -0.3992 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1413 1.6490 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2998 -0.5000 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4946 -1.2333 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3893 -0.7634 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3804 0.5012 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3951 -1.4940 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5090 -0.6102 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2513 1.3939 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4882 1.1972 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4066 0.2041 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3311 -0.5306 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8983 -1.3749 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5064 2.1729 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1144 1.4186 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2692 2.2482 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6518 0.0443 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8744 -1.4719 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2920 -0.6390 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 7 10 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 5 15 1 0 + 5 16 1 0 + 6 17 1 0 + 6 18 1 0 + 8 19 1 0 + 8 20 1 0 + 8 21 1 0 + 9 22 1 0 + 9 23 1 0 + 9 24 1 0 + 10 25 1 0 + 10 26 1 0 + 10 27 1 0 +M CHG 2 7 1 11 -1 +M END diff --git a/structures_3d/JUGOREOARAHOCO-UHFFFAOYSA-M.xyz b/structures_3d/JUGOREOARAHOCO-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..996c6c747c64f19c1518f53b7ee088cd4928d4f0 --- /dev/null +++ b/structures_3d/JUGOREOARAHOCO-UHFFFAOYSA-M.xyz @@ -0,0 +1,29 @@ +27 + +C 4.055104 -0.514057 0.307504 +C 2.562110 -0.594977 0.245906 +O 1.823278 -0.799245 1.199902 +O 2.116473 -0.377401 -1.024582 +C 0.696164 -0.534304 -1.190549 +C -0.075026 0.672975 -0.624849 +N -1.457538 0.334057 -0.025348 +C -2.340365 -0.399180 -1.022800 +C -2.141348 1.648999 0.357368 +C -1.299772 -0.500042 1.248926 +Cl 0.000000 0.000000 0.000000 +H 4.494579 -1.233280 -0.388250 +H 4.389265 -0.763399 1.318597 +H 4.380448 0.501224 0.068351 +H 0.395124 -1.493970 -0.759153 +H 0.508972 -0.610199 -2.267500 +H -0.251347 1.393917 -1.432983 +H 0.488212 1.197160 0.155544 +H -2.406600 0.204057 -1.932818 +H -3.331130 -0.530580 -0.577398 +H -1.898326 -1.374895 -1.239440 +H -1.506443 2.172909 1.078074 +H -3.114391 1.418646 0.801556 +H -2.269189 2.248168 -0.549059 +H -0.651844 0.044283 1.941357 +H -0.874428 -1.471888 0.991130 +H -2.291981 -0.638980 1.689356 diff --git a/structures_3d/JUJWROOIHBZHMG-UHFFFAOYSA-N.pdb b/structures_3d/JUJWROOIHBZHMG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b72f32d828795a388defb12be85c717db499b1bc --- /dev/null +++ b/structures_3d/JUJWROOIHBZHMG-UHFFFAOYSA-N.pdb @@ -0,0 +1,18 @@ +HETATM 1 C1 UNL 1 -0.096 1.180 0.010 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.236 0.382 0.010 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.072 -0.994 -0.001 1.00 0.00 C +HETATM 4 N1 UNL 1 0.131 -1.608 -0.013 1.00 0.00 N +HETATM 5 C4 UNL 1 1.219 -0.807 -0.013 1.00 0.00 C +HETATM 6 C5 UNL 1 1.157 0.577 -0.002 1.00 0.00 C +HETATM 7 H1 UNL 1 -0.185 2.262 0.019 1.00 0.00 H +HETATM 8 H2 UNL 1 -2.227 0.821 0.019 1.00 0.00 H +HETATM 9 H3 UNL 1 -1.930 -1.660 -0.002 1.00 0.00 H +HETATM 10 H4 UNL 1 2.174 -1.324 -0.023 1.00 0.00 H +HETATM 11 H5 UNL 1 2.064 1.171 -0.003 1.00 0.00 H +CONECT 1 2 2 6 7 +CONECT 2 3 8 +CONECT 3 4 4 9 +CONECT 4 5 +CONECT 5 6 6 10 +CONECT 6 11 +END diff --git a/structures_3d/JUJWROOIHBZHMG-UHFFFAOYSA-N.sdf b/structures_3d/JUJWROOIHBZHMG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..35cf37f354fc6a1ae834bf1fe6d3214849f968dc --- /dev/null +++ b/structures_3d/JUJWROOIHBZHMG-UHFFFAOYSA-N.sdf @@ -0,0 +1,27 @@ + + RDKit 3D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + -0.0963 1.1799 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2356 0.3819 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0721 -0.9942 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1313 -1.6079 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2192 -0.8070 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1573 0.5774 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1847 2.2624 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2268 0.8205 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9305 -1.6597 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1742 -1.3244 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0642 1.1711 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 1 1 0 + 1 7 1 0 + 2 8 1 0 + 3 9 1 0 + 5 10 1 0 + 6 11 1 0 +M END diff --git a/structures_3d/JUJWROOIHBZHMG-UHFFFAOYSA-N.xyz b/structures_3d/JUJWROOIHBZHMG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..61bfbc123a8d8531eae45816658ec368932f82ce --- /dev/null +++ b/structures_3d/JUJWROOIHBZHMG-UHFFFAOYSA-N.xyz @@ -0,0 +1,13 @@ +11 + +C -0.096348 1.179913 0.009774 +C -1.235602 0.381866 0.010233 +C -1.072106 -0.994213 -0.001466 +N 0.131295 -1.607892 -0.013318 +C 1.219189 -0.807014 -0.013454 +C 1.157274 0.577364 -0.002287 +H -0.184740 2.262400 0.018741 +H -2.226827 0.820531 0.019474 +H -1.930494 -1.659708 -0.001622 +H 2.174164 -1.324356 -0.023096 +H 2.064196 1.171109 -0.002978 diff --git a/structures_3d/JURKNVYFZMSNLP-UHFFFAOYSA-N.pdb b/structures_3d/JURKNVYFZMSNLP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8ef83f2e6a2a90025663ba9de1f902500bd56abb --- /dev/null +++ b/structures_3d/JURKNVYFZMSNLP-UHFFFAOYSA-N.pdb @@ -0,0 +1,63 @@ +HETATM 1 C1 UNL 1 4.122 1.260 0.668 1.00 0.00 C +HETATM 2 N1 UNL 1 4.093 -0.202 0.754 1.00 0.00 N +HETATM 3 C2 UNL 1 5.206 -0.762 -0.018 1.00 0.00 C +HETATM 4 C3 UNL 1 2.815 -0.756 0.266 1.00 0.00 C +HETATM 5 C4 UNL 1 1.612 -0.411 1.161 1.00 0.00 C +HETATM 6 C5 UNL 1 0.366 -1.121 0.700 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.706 -0.561 0.121 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.976 -1.404 -0.218 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.940 -2.343 -1.254 1.00 0.00 C +HETATM 10 C9 UNL 1 -3.098 -3.039 -1.601 1.00 0.00 C +HETATM 11 C10 UNL 1 -4.293 -2.789 -0.925 1.00 0.00 C +HETATM 12 C11 UNL 1 -4.333 -1.844 0.102 1.00 0.00 C +HETATM 13 C12 UNL 1 -3.177 -1.144 0.461 1.00 0.00 C +HETATM 14 C13 UNL 1 -3.259 -0.124 1.651 1.00 0.00 C +HETATM 15 C14 UNL 1 -2.683 1.087 1.675 1.00 0.00 C +HETATM 16 C15 UNL 1 -1.827 1.706 0.515 1.00 0.00 C +HETATM 17 C16 UNL 1 -2.019 3.053 0.191 1.00 0.00 C +HETATM 18 C17 UNL 1 -1.260 3.648 -0.819 1.00 0.00 C +HETATM 19 C18 UNL 1 -0.310 2.901 -1.514 1.00 0.00 C +HETATM 20 C19 UNL 1 -0.115 1.556 -1.202 1.00 0.00 C +HETATM 21 C20 UNL 1 -0.861 0.961 -0.179 1.00 0.00 C +HETATM 22 H1 UNL 1 3.385 1.713 1.338 1.00 0.00 H +HETATM 23 H2 UNL 1 3.936 1.619 -0.350 1.00 0.00 H +HETATM 24 H3 UNL 1 5.096 1.645 0.993 1.00 0.00 H +HETATM 25 H4 UNL 1 6.164 -0.392 0.362 1.00 0.00 H +HETATM 26 H5 UNL 1 5.137 -0.512 -1.084 1.00 0.00 H +HETATM 27 H6 UNL 1 5.233 -1.853 0.080 1.00 0.00 H +HETATM 28 H7 UNL 1 2.900 -1.851 0.236 1.00 0.00 H +HETATM 29 H8 UNL 1 2.621 -0.429 -0.764 1.00 0.00 H +HETATM 30 H9 UNL 1 1.818 -0.723 2.193 1.00 0.00 H +HETATM 31 H10 UNL 1 1.451 0.670 1.195 1.00 0.00 H +HETATM 32 H11 UNL 1 0.347 -2.192 0.898 1.00 0.00 H +HETATM 33 H12 UNL 1 -1.017 -2.525 -1.797 1.00 0.00 H +HETATM 34 H13 UNL 1 -3.072 -3.770 -2.405 1.00 0.00 H +HETATM 35 H14 UNL 1 -5.195 -3.328 -1.201 1.00 0.00 H +HETATM 36 H15 UNL 1 -5.270 -1.658 0.620 1.00 0.00 H +HETATM 37 H16 UNL 1 -3.803 -0.443 2.537 1.00 0.00 H +HETATM 38 H17 UNL 1 -2.793 1.683 2.578 1.00 0.00 H +HETATM 39 H18 UNL 1 -2.761 3.644 0.720 1.00 0.00 H +HETATM 40 H19 UNL 1 -1.416 4.695 -1.067 1.00 0.00 H +HETATM 41 H20 UNL 1 0.271 3.364 -2.308 1.00 0.00 H +HETATM 42 H21 UNL 1 0.609 0.972 -1.762 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 4 +CONECT 3 25 26 27 +CONECT 4 5 28 29 +CONECT 5 6 30 31 +CONECT 6 7 7 32 +CONECT 7 8 21 +CONECT 8 9 9 13 +CONECT 9 10 33 +CONECT 10 11 11 34 +CONECT 11 12 35 +CONECT 12 13 13 36 +CONECT 13 14 +CONECT 14 15 15 37 +CONECT 15 16 38 +CONECT 16 17 17 21 +CONECT 17 18 39 +CONECT 18 19 19 40 +CONECT 19 20 41 +CONECT 20 21 21 42 +END diff --git a/structures_3d/JURKNVYFZMSNLP-UHFFFAOYSA-N.sdf b/structures_3d/JURKNVYFZMSNLP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..49d7ae59b27a4371f8a64e2a9d97fcab86747bdd --- /dev/null +++ b/structures_3d/JURKNVYFZMSNLP-UHFFFAOYSA-N.sdf @@ -0,0 +1,91 @@ + + RDKit 3D + + 42 44 0 0 0 0 0 0 0 0999 V2000 + 4.1223 1.2604 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0931 -0.2017 0.7536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2057 -0.7619 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8149 -0.7563 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6121 -0.4114 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3661 -1.1211 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7056 -0.5608 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9764 -1.4038 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9403 -2.3432 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0981 -3.0392 -1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2925 -2.7889 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3330 -1.8437 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1766 -1.1444 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2588 -0.1241 1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6832 1.0874 1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8272 1.7057 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0191 3.0525 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2600 3.6482 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3095 2.9011 -1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1148 1.5558 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8610 0.9613 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3848 1.7129 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9361 1.6192 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0964 1.6446 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1644 -0.3920 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1372 -0.5122 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2333 -1.8529 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8998 -1.8513 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6214 -0.4290 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8176 -0.7233 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4512 0.6701 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3472 -2.1916 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0173 -2.5255 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0715 -3.7697 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1952 -3.3283 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2705 -1.6576 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8034 -0.4434 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7933 1.6834 2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7611 3.6444 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4157 4.6949 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2715 3.3638 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6093 0.9715 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 3 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 7 1 0 + 13 8 1 0 + 21 16 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 3 25 1 0 + 3 26 1 0 + 3 27 1 0 + 4 28 1 0 + 4 29 1 0 + 5 30 1 0 + 5 31 1 0 + 6 32 1 0 + 9 33 1 0 + 10 34 1 0 + 11 35 1 0 + 12 36 1 0 + 14 37 1 0 + 15 38 1 0 + 17 39 1 0 + 18 40 1 0 + 19 41 1 0 + 20 42 1 0 +M END diff --git a/structures_3d/JURKNVYFZMSNLP-UHFFFAOYSA-N.xyz b/structures_3d/JURKNVYFZMSNLP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..64283db608ab9b702d349b45110e4983dae8f22d --- /dev/null +++ b/structures_3d/JURKNVYFZMSNLP-UHFFFAOYSA-N.xyz @@ -0,0 +1,44 @@ +42 + +C 4.122332 1.260444 0.668348 +N 4.093096 -0.201715 0.753557 +C 5.205729 -0.761932 -0.018481 +C 2.814923 -0.756266 0.266495 +C 1.612052 -0.411438 1.161362 +C 0.366093 -1.121051 0.700437 +C -0.705560 -0.560824 0.121110 +C -1.976416 -1.403814 -0.218446 +C -1.940301 -2.343176 -1.253624 +C -3.098129 -3.039195 -1.601088 +C -4.292534 -2.788903 -0.925234 +C -4.333041 -1.843735 0.102416 +C -3.176554 -1.144365 0.461335 +C -3.258831 -0.124055 1.650946 +C -2.683191 1.087417 1.674822 +C -1.827214 1.705666 0.514701 +C -2.019150 3.052536 0.190813 +C -1.260035 3.648197 -0.818986 +C -0.309530 2.901052 -1.514345 +C -0.114838 1.555782 -1.201681 +C -0.861013 0.961345 -0.178732 +H 3.384784 1.712871 1.338096 +H 3.936085 1.619157 -0.350416 +H 5.096374 1.644619 0.992994 +H 6.164352 -0.391959 0.362355 +H 5.137160 -0.512156 -1.083570 +H 5.233332 -1.852926 0.079938 +H 2.899784 -1.851293 0.236018 +H 2.621423 -0.428972 -0.764009 +H 1.817622 -0.723309 2.193106 +H 1.451232 0.670141 1.194878 +H 0.347232 -2.191625 0.898181 +H -1.017284 -2.525463 -1.796824 +H -3.071522 -3.769681 -2.405376 +H -5.195182 -3.328303 -1.200592 +H -5.270476 -1.657584 0.619776 +H -3.803428 -0.443424 2.536655 +H -2.793340 1.683388 2.577958 +H -2.761130 3.644357 0.720313 +H -1.415706 4.694903 -1.067352 +H 0.271474 3.363759 -2.307692 +H 0.609325 0.971528 -1.762108 diff --git a/structures_3d/JUVIOZPCNVVQFO-HBGVWJBISA-N.pdb b/structures_3d/JUVIOZPCNVVQFO-HBGVWJBISA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c11380c303ce9f9e993cf45e00f57c767adbff62 --- /dev/null +++ b/structures_3d/JUVIOZPCNVVQFO-HBGVWJBISA-N.pdb @@ -0,0 +1,79 @@ +HETATM 1 C1 UNL 1 -7.059 1.019 -1.149 1.00 0.00 C +HETATM 2 C2 UNL 1 -6.469 0.448 0.112 1.00 0.00 C +HETATM 3 C3 UNL 1 -7.004 0.735 1.312 1.00 0.00 C +HETATM 4 C4 UNL 1 -5.272 -0.468 -0.086 1.00 0.00 C +HETATM 5 C5 UNL 1 -4.023 0.274 -0.600 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.970 -0.507 0.092 1.00 0.00 C +HETATM 7 C7 UNL 1 -3.554 -1.274 1.087 1.00 0.00 C +HETATM 8 O1 UNL 1 -4.917 -1.153 1.149 1.00 0.00 O +HETATM 9 C8 UNL 1 -2.808 -2.060 1.940 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.424 -2.083 1.761 1.00 0.00 C +HETATM 11 C10 UNL 1 -0.825 -1.308 0.747 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.598 -0.497 -0.083 1.00 0.00 C +HETATM 13 O2 UNL 1 -1.098 0.298 -1.067 1.00 0.00 O +HETATM 14 C12 UNL 1 0.290 0.621 -0.949 1.00 0.00 C +HETATM 15 C13 UNL 1 0.535 1.751 0.052 1.00 0.00 C +HETATM 16 O3 UNL 1 1.879 2.233 0.008 1.00 0.00 O +HETATM 17 C14 UNL 1 2.849 1.269 -0.071 1.00 0.00 C +HETATM 18 C15 UNL 1 4.157 1.721 0.127 1.00 0.00 C +HETATM 19 C16 UNL 1 5.235 0.834 0.054 1.00 0.00 C +HETATM 20 C17 UNL 1 4.992 -0.526 -0.217 1.00 0.00 C +HETATM 21 C18 UNL 1 3.682 -0.965 -0.441 1.00 0.00 C +HETATM 22 C19 UNL 1 2.599 -0.072 -0.373 1.00 0.00 C +HETATM 23 C20 UNL 1 1.192 -0.567 -0.629 1.00 0.00 C +HETATM 24 C21 UNL 1 0.634 -1.365 0.537 1.00 0.00 C +HETATM 25 O4 UNL 1 1.317 -2.092 1.254 1.00 0.00 O +HETATM 26 O5 UNL 1 6.094 -1.343 -0.274 1.00 0.00 O +HETATM 27 C22 UNL 1 5.864 -2.739 -0.132 1.00 0.00 C +HETATM 28 O6 UNL 1 6.548 1.189 0.239 1.00 0.00 O +HETATM 29 C23 UNL 1 6.826 2.550 0.535 1.00 0.00 C +HETATM 30 H1 UNL 1 -7.363 0.212 -1.824 1.00 0.00 H +HETATM 31 H2 UNL 1 -6.328 1.649 -1.665 1.00 0.00 H +HETATM 32 H3 UNL 1 -7.943 1.634 -0.949 1.00 0.00 H +HETATM 33 H4 UNL 1 -7.867 1.387 1.412 1.00 0.00 H +HETATM 34 H5 UNL 1 -6.597 0.325 2.232 1.00 0.00 H +HETATM 35 H6 UNL 1 -5.555 -1.259 -0.796 1.00 0.00 H +HETATM 36 H7 UNL 1 -3.991 1.318 -0.270 1.00 0.00 H +HETATM 37 H8 UNL 1 -3.948 0.226 -1.690 1.00 0.00 H +HETATM 38 H9 UNL 1 -3.285 -2.647 2.718 1.00 0.00 H +HETATM 39 H10 UNL 1 -0.809 -2.707 2.408 1.00 0.00 H +HETATM 40 H11 UNL 1 0.586 0.999 -1.938 1.00 0.00 H +HETATM 41 H12 UNL 1 -0.126 2.594 -0.179 1.00 0.00 H +HETATM 42 H13 UNL 1 0.296 1.457 1.081 1.00 0.00 H +HETATM 43 H14 UNL 1 4.300 2.774 0.340 1.00 0.00 H +HETATM 44 H15 UNL 1 3.477 -2.007 -0.669 1.00 0.00 H +HETATM 45 H16 UNL 1 1.192 -1.246 -1.492 1.00 0.00 H +HETATM 46 H17 UNL 1 5.411 -3.153 -1.038 1.00 0.00 H +HETATM 47 H18 UNL 1 5.256 -2.959 0.752 1.00 0.00 H +HETATM 48 H19 UNL 1 6.836 -3.225 0.004 1.00 0.00 H +HETATM 49 H20 UNL 1 7.909 2.651 0.654 1.00 0.00 H +HETATM 50 H21 UNL 1 6.520 3.203 -0.289 1.00 0.00 H +HETATM 51 H22 UNL 1 6.358 2.853 1.477 1.00 0.00 H +CONECT 1 2 30 31 32 +CONECT 2 3 3 4 +CONECT 3 33 34 +CONECT 4 5 8 35 +CONECT 5 6 36 37 +CONECT 6 7 7 12 +CONECT 7 8 9 +CONECT 9 10 10 38 +CONECT 10 11 39 +CONECT 11 12 12 24 +CONECT 12 13 +CONECT 13 14 +CONECT 14 15 23 40 +CONECT 15 16 41 42 +CONECT 16 17 +CONECT 17 18 22 22 +CONECT 18 19 19 43 +CONECT 19 20 28 +CONECT 20 21 21 26 +CONECT 21 22 44 +CONECT 22 23 +CONECT 23 24 45 +CONECT 24 25 25 +CONECT 26 27 +CONECT 27 46 47 48 +CONECT 28 29 +CONECT 29 49 50 51 +END diff --git a/structures_3d/JUVIOZPCNVVQFO-HBGVWJBISA-N.sdf b/structures_3d/JUVIOZPCNVVQFO-HBGVWJBISA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2613d0a8ee73591bdbb0b2ff473cf98b9df4d96f --- /dev/null +++ b/structures_3d/JUVIOZPCNVVQFO-HBGVWJBISA-N.sdf @@ -0,0 +1,111 @@ + + RDKit 3D + + 51 55 0 0 0 0 0 0 0 0999 V2000 + -7.0591 1.0188 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4688 0.4481 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0043 0.7354 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2722 -0.4685 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0227 0.2736 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9702 -0.5074 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5545 -1.2741 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9168 -1.1533 1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8081 -2.0601 1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4235 -2.0831 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8250 -1.3084 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5980 -0.4970 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0979 0.2983 -1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2902 0.6210 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5352 1.7508 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8790 2.2327 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8492 1.2692 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1565 1.7205 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2345 0.8336 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9923 -0.5256 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6817 -0.9648 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5987 -0.0721 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1917 -0.5669 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6341 -1.3646 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3171 -2.0922 1.2538 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0942 -1.3433 -0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8645 -2.7388 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5480 1.1887 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8259 2.5496 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3629 0.2123 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3280 1.6489 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9432 1.6336 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8666 1.3875 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5970 0.3251 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5555 -1.2592 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9910 1.3181 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9485 0.2258 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2847 -2.6473 2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8094 -2.7074 2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5857 0.9993 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1256 2.5944 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2959 1.4568 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3004 2.7742 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4774 -2.0069 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1915 -1.2463 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4107 -3.1527 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2560 -2.9595 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8356 -3.2248 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9089 2.6514 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5203 3.2034 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3581 2.8531 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 20 26 1 0 + 26 27 1 0 + 19 28 1 0 + 28 29 1 0 + 8 4 1 0 + 12 6 1 0 + 24 11 1 0 + 23 14 1 0 + 22 17 2 0 + 1 30 1 0 + 1 31 1 0 + 1 32 1 0 + 3 33 1 0 + 3 34 1 0 + 4 35 1 0 + 5 36 1 0 + 5 37 1 0 + 9 38 1 0 + 10 39 1 0 + 14 40 1 0 + 15 41 1 0 + 15 42 1 0 + 18 43 1 0 + 21 44 1 0 + 23 45 1 0 + 27 46 1 0 + 27 47 1 0 + 27 48 1 0 + 29 49 1 0 + 29 50 1 0 + 29 51 1 0 +M END diff --git a/structures_3d/JUVIOZPCNVVQFO-HBGVWJBISA-N.xyz b/structures_3d/JUVIOZPCNVVQFO-HBGVWJBISA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..562f7129fac9a1e7c9859e8db8ef01d5eeb18e7d --- /dev/null +++ b/structures_3d/JUVIOZPCNVVQFO-HBGVWJBISA-N.xyz @@ -0,0 +1,53 @@ +51 + +C -7.059061 1.018808 -1.149061 +C -6.468753 0.448109 0.112306 +C -7.004261 0.735420 1.311984 +C -5.272204 -0.468472 -0.086409 +C -4.022732 0.273646 -0.599553 +C -2.970225 -0.507417 0.091617 +C -3.554474 -1.274137 1.087025 +O -4.916826 -1.153304 1.148714 +C -2.808107 -2.060078 1.940429 +C -1.423516 -2.083127 1.760958 +C -0.824990 -1.308398 0.746546 +C -1.597955 -0.497004 -0.083078 +O -1.097872 0.298339 -1.066577 +C 0.290152 0.621030 -0.948893 +C 0.535157 1.750757 0.051879 +O 1.878982 2.232690 0.007891 +C 2.849223 1.269191 -0.071242 +C 4.156521 1.720509 0.127291 +C 5.234546 0.833570 0.054381 +C 4.992258 -0.525623 -0.217274 +C 3.681747 -0.964819 -0.441012 +C 2.598713 -0.072132 -0.373384 +C 1.191682 -0.566882 -0.628962 +C 0.634148 -1.364595 0.537388 +O 1.317104 -2.092207 1.253782 +O 6.094201 -1.343298 -0.274128 +C 5.864489 -2.738849 -0.131544 +O 6.547959 1.188701 0.238733 +C 6.825913 2.549639 0.534526 +H -7.362894 0.212331 -1.824366 +H -6.328045 1.648930 -1.665367 +H -7.943177 1.633632 -0.949239 +H -7.866591 1.387484 1.412399 +H -6.596957 0.325134 2.231949 +H -5.555471 -1.259243 -0.796289 +H -3.991008 1.318148 -0.270342 +H -3.948469 0.225775 -1.689931 +H -3.284705 -2.647257 2.718218 +H -0.809390 -2.707423 2.407895 +H 0.585656 0.999310 -1.937889 +H -0.125636 2.594394 -0.179023 +H 0.295860 1.456795 1.081275 +H 4.300420 2.774196 0.340292 +H 3.477448 -2.006942 -0.669260 +H 1.191540 -1.246254 -1.492430 +H 5.410691 -3.152673 -1.037625 +H 5.255989 -2.959483 0.752175 +H 6.835572 -3.224819 0.003904 +H 7.908893 2.651360 0.654143 +H 6.520319 3.203398 -0.288962 +H 6.358138 2.853141 1.476886 diff --git a/structures_3d/JVFGXECLSQXABC-COVCRBTKSA-N.pdb b/structures_3d/JVFGXECLSQXABC-COVCRBTKSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e01a7a8c28e28cc70bb493e524411475d4371cdd --- /dev/null +++ b/structures_3d/JVFGXECLSQXABC-COVCRBTKSA-N.pdb @@ -0,0 +1,365 @@ +HETATM 1 O1 UNL 1 3.484 -7.585 -0.852 1.00 0.00 O +HETATM 2 C1 UNL 1 2.342 -7.397 -0.002 1.00 0.00 C +HETATM 3 C2 UNL 1 1.080 -7.232 -0.847 1.00 0.00 C +HETATM 4 O2 UNL 1 0.771 -8.499 -1.478 1.00 0.00 O +HETATM 5 C3 UNL 1 -0.145 -6.798 -0.011 1.00 0.00 C +HETATM 6 O3 UNL 1 -0.612 -5.540 -0.542 1.00 0.00 O +HETATM 7 C4 UNL 1 -2.036 -5.412 -0.525 1.00 0.00 C +HETATM 8 C5 UNL 1 -2.539 -4.325 -1.510 1.00 0.00 C +HETATM 9 O4 UNL 1 -1.534 -3.778 -2.372 1.00 0.00 O +HETATM 10 C6 UNL 1 -3.230 -3.185 -0.752 1.00 0.00 C +HETATM 11 O5 UNL 1 -3.766 -2.258 -1.711 1.00 0.00 O +HETATM 12 C7 UNL 1 -4.361 -3.727 0.132 1.00 0.00 C +HETATM 13 O6 UNL 1 -4.743 -2.621 0.987 1.00 0.00 O +HETATM 14 C8 UNL 1 -6.160 -2.517 1.168 1.00 0.00 C +HETATM 15 C9 UNL 1 -6.479 -1.940 2.552 1.00 0.00 C +HETATM 16 O7 UNL 1 -5.978 -2.758 3.621 1.00 0.00 O +HETATM 17 C10 UNL 1 -5.850 -0.557 2.636 1.00 0.00 C +HETATM 18 O8 UNL 1 -6.254 0.026 3.893 1.00 0.00 O +HETATM 19 C11 UNL 1 -6.272 0.350 1.472 1.00 0.00 C +HETATM 20 O9 UNL 1 -5.071 0.917 0.905 1.00 0.00 O +HETATM 21 C12 UNL 1 -5.131 2.343 0.725 1.00 0.00 C +HETATM 22 C13 UNL 1 -4.307 2.987 1.863 1.00 0.00 C +HETATM 23 O10 UNL 1 -2.982 2.425 1.929 1.00 0.00 O +HETATM 24 C14 UNL 1 -4.240 4.501 1.671 1.00 0.00 C +HETATM 25 O11 UNL 1 -5.495 5.060 2.074 1.00 0.00 O +HETATM 26 C15 UNL 1 -3.805 4.906 0.234 1.00 0.00 C +HETATM 27 O12 UNL 1 -2.390 4.675 0.047 1.00 0.00 O +HETATM 28 C16 UNL 1 -1.524 5.679 0.595 1.00 0.00 C +HETATM 29 C17 UNL 1 -0.160 5.003 0.846 1.00 0.00 C +HETATM 30 O13 UNL 1 0.061 3.911 -0.061 1.00 0.00 O +HETATM 31 C18 UNL 1 0.977 6.007 0.710 1.00 0.00 C +HETATM 32 O14 UNL 1 0.833 7.055 1.687 1.00 0.00 O +HETATM 33 C19 UNL 1 1.003 6.613 -0.709 1.00 0.00 C +HETATM 34 O15 UNL 1 1.661 5.848 -1.732 1.00 0.00 O +HETATM 35 C20 UNL 1 -0.455 6.835 -1.236 1.00 0.00 C +HETATM 36 C21 UNL 1 -0.558 8.150 -2.050 1.00 0.00 C +HETATM 37 O16 UNL 1 0.037 9.270 -1.386 1.00 0.00 O +HETATM 38 C22 UNL 1 -0.816 9.930 -0.450 1.00 0.00 C +HETATM 39 C23 UNL 1 0.038 10.886 0.409 1.00 0.00 C +HETATM 40 O17 UNL 1 0.954 10.149 1.220 1.00 0.00 O +HETATM 41 C24 UNL 1 -0.837 11.733 1.320 1.00 0.00 C +HETATM 42 O18 UNL 1 -1.473 6.848 -0.223 1.00 0.00 O +HETATM 43 C25 UNL 1 -4.502 4.055 -0.865 1.00 0.00 C +HETATM 44 C26 UNL 1 -5.888 4.555 -1.312 1.00 0.00 C +HETATM 45 O19 UNL 1 -6.711 4.875 -0.186 1.00 0.00 O +HETATM 46 C27 UNL 1 -8.115 4.702 -0.437 1.00 0.00 C +HETATM 47 C28 UNL 1 -8.746 5.876 -1.198 1.00 0.00 C +HETATM 48 O20 UNL 1 -10.076 5.570 -1.611 1.00 0.00 O +HETATM 49 C29 UNL 1 -8.768 7.140 -0.346 1.00 0.00 C +HETATM 50 O21 UNL 1 -4.527 2.649 -0.536 1.00 0.00 O +HETATM 51 C30 UNL 1 -7.041 -0.380 0.341 1.00 0.00 C +HETATM 52 C31 UNL 1 -8.573 -0.309 0.512 1.00 0.00 C +HETATM 53 O22 UNL 1 -9.024 1.045 0.407 1.00 0.00 O +HETATM 54 C32 UNL 1 -10.448 1.158 0.574 1.00 0.00 C +HETATM 55 C33 UNL 1 -11.153 1.687 -0.682 1.00 0.00 C +HETATM 56 O23 UNL 1 -10.898 3.092 -0.831 1.00 0.00 O +HETATM 57 C34 UNL 1 -10.758 0.956 -1.957 1.00 0.00 C +HETATM 58 O24 UNL 1 -6.678 -1.749 0.091 1.00 0.00 O +HETATM 59 C35 UNL 1 -3.878 -4.923 0.979 1.00 0.00 C +HETATM 60 C36 UNL 1 -4.688 -6.218 0.747 1.00 0.00 C +HETATM 61 O25 UNL 1 -6.068 -6.028 1.039 1.00 0.00 O +HETATM 62 C37 UNL 1 -6.693 -7.178 1.622 1.00 0.00 C +HETATM 63 C38 UNL 1 -7.409 -8.081 0.601 1.00 0.00 C +HETATM 64 O26 UNL 1 -8.052 -9.139 1.312 1.00 0.00 O +HETATM 65 C39 UNL 1 -6.482 -8.698 -0.435 1.00 0.00 C +HETATM 66 O27 UNL 1 -2.479 -5.175 0.810 1.00 0.00 O +HETATM 67 C40 UNL 1 0.131 -6.713 1.516 1.00 0.00 C +HETATM 68 C41 UNL 1 -0.059 -8.080 2.230 1.00 0.00 C +HETATM 69 O28 UNL 1 -1.413 -8.479 2.395 1.00 0.00 O +HETATM 70 C42 UNL 1 -2.009 -9.343 1.425 1.00 0.00 C +HETATM 71 C43 UNL 1 -1.195 -10.593 1.047 1.00 0.00 C +HETATM 72 O29 UNL 1 -0.831 -11.336 2.207 1.00 0.00 O +HETATM 73 C44 UNL 1 -1.984 -11.502 0.120 1.00 0.00 C +HETATM 74 O30 UNL 1 1.419 -6.195 1.919 1.00 0.00 O +HETATM 75 C45 UNL 1 2.450 -6.171 0.924 1.00 0.00 C +HETATM 76 O31 UNL 1 2.392 -4.916 0.259 1.00 0.00 O +HETATM 77 C46 UNL 1 3.506 -4.557 -0.583 1.00 0.00 C +HETATM 78 C47 UNL 1 3.035 -3.398 -1.464 1.00 0.00 C +HETATM 79 O32 UNL 1 2.087 -3.880 -2.427 1.00 0.00 O +HETATM 80 C48 UNL 1 4.189 -2.769 -2.242 1.00 0.00 C +HETATM 81 O33 UNL 1 3.704 -1.585 -2.912 1.00 0.00 O +HETATM 82 C49 UNL 1 5.421 -2.484 -1.349 1.00 0.00 C +HETATM 83 O34 UNL 1 5.735 -1.096 -1.505 1.00 0.00 O +HETATM 84 C50 UNL 1 7.062 -0.705 -1.090 1.00 0.00 C +HETATM 85 C51 UNL 1 6.996 -0.184 0.361 1.00 0.00 C +HETATM 86 O35 UNL 1 8.295 -0.183 0.951 1.00 0.00 O +HETATM 87 C52 UNL 1 6.342 1.207 0.466 1.00 0.00 C +HETATM 88 O36 UNL 1 4.923 1.088 0.301 1.00 0.00 O +HETATM 89 C53 UNL 1 6.970 2.155 -0.592 1.00 0.00 C +HETATM 90 O37 UNL 1 6.537 3.520 -0.517 1.00 0.00 O +HETATM 91 C54 UNL 1 5.186 3.880 -0.846 1.00 0.00 C +HETATM 92 C55 UNL 1 4.908 4.005 -2.360 1.00 0.00 C +HETATM 93 O38 UNL 1 4.819 2.720 -2.995 1.00 0.00 O +HETATM 94 C56 UNL 1 3.579 4.722 -2.669 1.00 0.00 C +HETATM 95 O39 UNL 1 3.875 5.849 -3.523 1.00 0.00 O +HETATM 96 C57 UNL 1 2.872 5.173 -1.378 1.00 0.00 C +HETATM 97 O40 UNL 1 3.768 5.990 -0.633 1.00 0.00 O +HETATM 98 C58 UNL 1 4.929 5.274 -0.185 1.00 0.00 C +HETATM 99 C59 UNL 1 4.853 5.141 1.358 1.00 0.00 C +HETATM 100 O41 UNL 1 4.413 6.341 2.003 1.00 0.00 O +HETATM 101 C60 UNL 1 5.439 7.334 2.110 1.00 0.00 C +HETATM 102 C61 UNL 1 5.015 8.614 1.370 1.00 0.00 C +HETATM 103 O42 UNL 1 5.081 8.414 -0.042 1.00 0.00 O +HETATM 104 C62 UNL 1 5.945 9.775 1.700 1.00 0.00 C +HETATM 105 O43 UNL 1 6.874 1.643 -1.912 1.00 0.00 O +HETATM 106 C63 UNL 1 7.494 0.368 -2.118 1.00 0.00 C +HETATM 107 C64 UNL 1 9.008 0.490 -2.377 1.00 0.00 C +HETATM 108 O44 UNL 1 9.763 0.859 -1.230 1.00 0.00 O +HETATM 109 C65 UNL 1 11.136 1.093 -1.574 1.00 0.00 C +HETATM 110 C66 UNL 1 11.933 1.502 -0.328 1.00 0.00 C +HETATM 111 O45 UNL 1 11.466 2.769 0.133 1.00 0.00 O +HETATM 112 C67 UNL 1 13.418 1.626 -0.640 1.00 0.00 C +HETATM 113 O46 UNL 1 5.191 -2.800 0.017 1.00 0.00 O +HETATM 114 C68 UNL 1 4.755 -4.157 0.253 1.00 0.00 C +HETATM 115 C69 UNL 1 5.943 -5.138 0.095 1.00 0.00 C +HETATM 116 O47 UNL 1 5.584 -6.447 0.532 1.00 0.00 O +HETATM 117 C70 UNL 1 6.689 -7.217 1.007 1.00 0.00 C +HETATM 118 C71 UNL 1 7.684 -7.632 -0.085 1.00 0.00 C +HETATM 119 O48 UNL 1 8.816 -8.286 0.509 1.00 0.00 O +HETATM 120 C72 UNL 1 7.064 -8.595 -1.092 1.00 0.00 C +HETATM 121 H1 UNL 1 4.275 -7.592 -0.275 1.00 0.00 H +HETATM 122 H2 UNL 1 2.276 -8.311 0.595 1.00 0.00 H +HETATM 123 H3 UNL 1 1.271 -6.524 -1.665 1.00 0.00 H +HETATM 124 H4 UNL 1 0.617 -8.266 -2.416 1.00 0.00 H +HETATM 125 H5 UNL 1 -0.926 -7.531 -0.196 1.00 0.00 H +HETATM 126 H6 UNL 1 -2.463 -6.353 -0.874 1.00 0.00 H +HETATM 127 H7 UNL 1 -3.266 -4.781 -2.182 1.00 0.00 H +HETATM 128 H8 UNL 1 -1.962 -3.020 -2.820 1.00 0.00 H +HETATM 129 H9 UNL 1 -2.498 -2.616 -0.168 1.00 0.00 H +HETATM 130 H10 UNL 1 -4.307 -1.631 -1.186 1.00 0.00 H +HETATM 131 H11 UNL 1 -5.206 -4.000 -0.514 1.00 0.00 H +HETATM 132 H12 UNL 1 -6.607 -3.523 1.117 1.00 0.00 H +HETATM 133 H13 UNL 1 -7.560 -1.891 2.701 1.00 0.00 H +HETATM 134 H14 UNL 1 -5.997 -2.186 4.417 1.00 0.00 H +HETATM 135 H15 UNL 1 -4.762 -0.645 2.705 1.00 0.00 H +HETATM 136 H16 UNL 1 -5.597 0.718 4.097 1.00 0.00 H +HETATM 137 H17 UNL 1 -6.897 1.165 1.881 1.00 0.00 H +HETATM 138 H18 UNL 1 -6.161 2.686 0.706 1.00 0.00 H +HETATM 139 H19 UNL 1 -4.804 2.746 2.815 1.00 0.00 H +HETATM 140 H20 UNL 1 -2.955 1.713 1.254 1.00 0.00 H +HETATM 141 H21 UNL 1 -3.505 4.889 2.386 1.00 0.00 H +HETATM 142 H22 UNL 1 -5.847 5.597 1.328 1.00 0.00 H +HETATM 143 H23 UNL 1 -4.009 5.968 0.037 1.00 0.00 H +HETATM 144 H24 UNL 1 -1.911 6.035 1.559 1.00 0.00 H +HETATM 145 H25 UNL 1 -0.181 4.562 1.853 1.00 0.00 H +HETATM 146 H26 UNL 1 -0.816 3.467 -0.131 1.00 0.00 H +HETATM 147 H27 UNL 1 1.905 5.482 0.953 1.00 0.00 H +HETATM 148 H28 UNL 1 1.725 7.442 1.786 1.00 0.00 H +HETATM 149 H29 UNL 1 1.538 7.570 -0.652 1.00 0.00 H +HETATM 150 H30 UNL 1 -0.725 6.028 -1.931 1.00 0.00 H +HETATM 151 H31 UNL 1 -1.595 8.385 -2.307 1.00 0.00 H +HETATM 152 H32 UNL 1 0.008 8.024 -2.984 1.00 0.00 H +HETATM 153 H33 UNL 1 -1.574 10.489 -1.016 1.00 0.00 H +HETATM 154 H34 UNL 1 -1.327 9.210 0.190 1.00 0.00 H +HETATM 155 H35 UNL 1 0.641 11.529 -0.237 1.00 0.00 H +HETATM 156 H36 UNL 1 0.508 9.341 1.547 1.00 0.00 H +HETATM 157 H37 UNL 1 -0.219 12.414 1.916 1.00 0.00 H +HETATM 158 H38 UNL 1 -1.395 11.110 2.025 1.00 0.00 H +HETATM 159 H39 UNL 1 -1.552 12.322 0.741 1.00 0.00 H +HETATM 160 H40 UNL 1 -3.867 4.094 -1.766 1.00 0.00 H +HETATM 161 H41 UNL 1 -5.769 5.462 -1.914 1.00 0.00 H +HETATM 162 H42 UNL 1 -6.368 3.782 -1.927 1.00 0.00 H +HETATM 163 H43 UNL 1 -8.288 3.752 -0.956 1.00 0.00 H +HETATM 164 H44 UNL 1 -8.600 4.605 0.543 1.00 0.00 H +HETATM 165 H45 UNL 1 -8.171 6.087 -2.105 1.00 0.00 H +HETATM 166 H46 UNL 1 -10.531 5.154 -0.840 1.00 0.00 H +HETATM 167 H47 UNL 1 -7.779 7.390 0.039 1.00 0.00 H +HETATM 168 H48 UNL 1 -9.455 7.031 0.500 1.00 0.00 H +HETATM 169 H49 UNL 1 -9.133 7.988 -0.936 1.00 0.00 H +HETATM 170 H50 UNL 1 -6.816 0.149 -0.595 1.00 0.00 H +HETATM 171 H51 UNL 1 -9.057 -0.910 -0.267 1.00 0.00 H +HETATM 172 H52 UNL 1 -8.880 -0.723 1.478 1.00 0.00 H +HETATM 173 H53 UNL 1 -10.888 0.200 0.880 1.00 0.00 H +HETATM 174 H54 UNL 1 -10.603 1.862 1.400 1.00 0.00 H +HETATM 175 H55 UNL 1 -12.235 1.590 -0.535 1.00 0.00 H +HETATM 176 H56 UNL 1 -11.179 3.325 -1.741 1.00 0.00 H +HETATM 177 H57 UNL 1 -9.716 1.159 -2.235 1.00 0.00 H +HETATM 178 H58 UNL 1 -10.903 -0.124 -1.866 1.00 0.00 H +HETATM 179 H59 UNL 1 -11.362 1.312 -2.799 1.00 0.00 H +HETATM 180 H60 UNL 1 -4.011 -4.654 2.039 1.00 0.00 H +HETATM 181 H61 UNL 1 -4.599 -6.536 -0.297 1.00 0.00 H +HETATM 182 H62 UNL 1 -4.243 -7.008 1.367 1.00 0.00 H +HETATM 183 H63 UNL 1 -5.993 -7.758 2.248 1.00 0.00 H +HETATM 184 H64 UNL 1 -7.455 -6.801 2.321 1.00 0.00 H +HETATM 185 H65 UNL 1 -8.180 -7.499 0.089 1.00 0.00 H +HETATM 186 H66 UNL 1 -8.587 -9.642 0.674 1.00 0.00 H +HETATM 187 H67 UNL 1 -6.989 -9.489 -0.995 1.00 0.00 H +HETATM 188 H68 UNL 1 -5.614 -9.169 0.037 1.00 0.00 H +HETATM 189 H69 UNL 1 -6.128 -7.957 -1.159 1.00 0.00 H +HETATM 190 H70 UNL 1 -0.587 -6.025 1.967 1.00 0.00 H +HETATM 191 H71 UNL 1 0.343 -7.966 3.244 1.00 0.00 H +HETATM 192 H72 UNL 1 0.550 -8.859 1.779 1.00 0.00 H +HETATM 193 H73 UNL 1 -2.280 -8.762 0.538 1.00 0.00 H +HETATM 194 H74 UNL 1 -2.954 -9.662 1.872 1.00 0.00 H +HETATM 195 H75 UNL 1 -0.263 -10.321 0.550 1.00 0.00 H +HETATM 196 H76 UNL 1 -1.569 -11.286 2.841 1.00 0.00 H +HETATM 197 H77 UNL 1 -2.912 -11.845 0.594 1.00 0.00 H +HETATM 198 H78 UNL 1 -1.398 -12.397 -0.139 1.00 0.00 H +HETATM 199 H79 UNL 1 -2.244 -10.986 -0.808 1.00 0.00 H +HETATM 200 H80 UNL 1 3.379 -6.220 1.489 1.00 0.00 H +HETATM 201 H81 UNL 1 3.746 -5.384 -1.250 1.00 0.00 H +HETATM 202 H82 UNL 1 2.509 -2.639 -0.860 1.00 0.00 H +HETATM 203 H83 UNL 1 1.716 -3.088 -2.860 1.00 0.00 H +HETATM 204 H84 UNL 1 4.496 -3.444 -3.055 1.00 0.00 H +HETATM 205 H85 UNL 1 4.216 -0.828 -2.547 1.00 0.00 H +HETATM 206 H86 UNL 1 6.258 -3.079 -1.719 1.00 0.00 H +HETATM 207 H87 UNL 1 7.743 -1.562 -1.171 1.00 0.00 H +HETATM 208 H88 UNL 1 6.410 -0.888 0.959 1.00 0.00 H +HETATM 209 H89 UNL 1 8.200 0.058 1.889 1.00 0.00 H +HETATM 210 H90 UNL 1 6.508 1.637 1.463 1.00 0.00 H +HETATM 211 H91 UNL 1 4.597 0.413 0.928 1.00 0.00 H +HETATM 212 H92 UNL 1 8.032 2.237 -0.351 1.00 0.00 H +HETATM 213 H93 UNL 1 4.491 3.165 -0.407 1.00 0.00 H +HETATM 214 H94 UNL 1 5.757 4.522 -2.834 1.00 0.00 H +HETATM 215 H95 UNL 1 5.553 2.187 -2.629 1.00 0.00 H +HETATM 216 H96 UNL 1 2.886 4.097 -3.261 1.00 0.00 H +HETATM 217 H97 UNL 1 4.182 5.485 -4.373 1.00 0.00 H +HETATM 218 H98 UNL 1 2.584 4.295 -0.795 1.00 0.00 H +HETATM 219 H99 UNL 1 5.785 5.925 -0.407 1.00 0.00 H +HETATM 220 HA0 UNL 1 4.112 4.370 1.625 1.00 0.00 H +HETATM 221 HA1 UNL 1 5.816 4.809 1.776 1.00 0.00 H +HETATM 222 HA2 UNL 1 6.408 6.970 1.739 1.00 0.00 H +HETATM 223 HA3 UNL 1 5.548 7.550 3.177 1.00 0.00 H +HETATM 224 HA4 UNL 1 3.990 8.879 1.621 1.00 0.00 H +HETATM 225 HA5 UNL 1 4.372 7.774 -0.273 1.00 0.00 H +HETATM 226 HA6 UNL 1 5.628 10.683 1.170 1.00 0.00 H +HETATM 227 HA7 UNL 1 6.959 9.557 1.352 1.00 0.00 H +HETATM 228 HA8 UNL 1 5.979 9.973 2.778 1.00 0.00 H +HETATM 229 HA9 UNL 1 7.087 0.046 -3.085 1.00 0.00 H +HETATM 230 HB0 UNL 1 9.385 -0.470 -2.747 1.00 0.00 H +HETATM 231 HB1 UNL 1 9.163 1.247 -3.157 1.00 0.00 H +HETATM 232 HB2 UNL 1 11.177 1.896 -2.313 1.00 0.00 H +HETATM 233 HB3 UNL 1 11.558 0.186 -2.015 1.00 0.00 H +HETATM 234 HB4 UNL 1 11.775 0.776 0.474 1.00 0.00 H +HETATM 235 HB5 UNL 1 10.588 2.603 0.529 1.00 0.00 H +HETATM 236 HB6 UNL 1 13.844 0.667 -0.965 1.00 0.00 H +HETATM 237 HB7 UNL 1 13.962 1.965 0.249 1.00 0.00 H +HETATM 238 HB8 UNL 1 13.587 2.375 -1.423 1.00 0.00 H +HETATM 239 HB9 UNL 1 4.471 -4.174 1.313 1.00 0.00 H +HETATM 240 HC0 UNL 1 6.246 -5.195 -0.951 1.00 0.00 H +HETATM 241 HC1 UNL 1 6.794 -4.746 0.669 1.00 0.00 H +HETATM 242 HC2 UNL 1 6.283 -8.106 1.489 1.00 0.00 H +HETATM 243 HC3 UNL 1 7.197 -6.674 1.814 1.00 0.00 H +HETATM 244 HC4 UNL 1 8.048 -6.758 -0.620 1.00 0.00 H +HETATM 245 HC5 UNL 1 9.206 -7.697 1.182 1.00 0.00 H +HETATM 246 HC6 UNL 1 7.807 -8.894 -1.837 1.00 0.00 H +HETATM 247 HC7 UNL 1 6.213 -8.141 -1.603 1.00 0.00 H +HETATM 248 HC8 UNL 1 6.730 -9.511 -0.596 1.00 0.00 H +CONECT 1 2 121 +CONECT 2 3 75 122 +CONECT 3 4 5 123 +CONECT 4 124 +CONECT 5 6 67 125 +CONECT 6 7 +CONECT 7 8 66 126 +CONECT 8 9 10 127 +CONECT 9 128 +CONECT 10 11 12 129 +CONECT 11 130 +CONECT 12 13 59 131 +CONECT 13 14 +CONECT 14 15 58 132 +CONECT 15 16 17 133 +CONECT 16 134 +CONECT 17 18 19 135 +CONECT 18 136 +CONECT 19 20 51 137 +CONECT 20 21 +CONECT 21 22 50 138 +CONECT 22 23 24 139 +CONECT 23 140 +CONECT 24 25 26 141 +CONECT 25 142 +CONECT 26 27 43 143 +CONECT 27 28 +CONECT 28 29 42 144 +CONECT 29 30 31 145 +CONECT 30 146 +CONECT 31 32 33 147 +CONECT 32 148 +CONECT 33 34 35 149 +CONECT 34 96 +CONECT 35 36 42 150 +CONECT 36 37 151 152 +CONECT 37 38 +CONECT 38 39 153 154 +CONECT 39 40 41 155 +CONECT 40 156 +CONECT 41 157 158 159 +CONECT 43 44 50 160 +CONECT 44 45 161 162 +CONECT 45 46 +CONECT 46 47 163 164 +CONECT 47 48 49 165 +CONECT 48 166 +CONECT 49 167 168 169 +CONECT 51 52 58 170 +CONECT 52 53 171 172 +CONECT 53 54 +CONECT 54 55 173 174 +CONECT 55 56 57 175 +CONECT 56 176 +CONECT 57 177 178 179 +CONECT 59 60 66 180 +CONECT 60 61 181 182 +CONECT 61 62 +CONECT 62 63 183 184 +CONECT 63 64 65 185 +CONECT 64 186 +CONECT 65 187 188 189 +CONECT 67 68 74 190 +CONECT 68 69 191 192 +CONECT 69 70 +CONECT 70 71 193 194 +CONECT 71 72 73 195 +CONECT 72 196 +CONECT 73 197 198 199 +CONECT 74 75 +CONECT 75 76 200 +CONECT 76 77 +CONECT 77 78 114 201 +CONECT 78 79 80 202 +CONECT 79 203 +CONECT 80 81 82 204 +CONECT 81 205 +CONECT 82 83 113 206 +CONECT 83 84 +CONECT 84 85 106 207 +CONECT 85 86 87 208 +CONECT 86 209 +CONECT 87 88 89 210 +CONECT 88 211 +CONECT 89 90 105 212 +CONECT 90 91 +CONECT 91 92 98 213 +CONECT 92 93 94 214 +CONECT 93 215 +CONECT 94 95 96 216 +CONECT 95 217 +CONECT 96 97 218 +CONECT 97 98 +CONECT 98 99 219 +CONECT 99 100 220 221 +CONECT 100 101 +CONECT 101 102 222 223 +CONECT 102 103 104 224 +CONECT 103 225 +CONECT 104 226 227 228 +CONECT 105 106 +CONECT 106 107 229 +CONECT 107 108 230 231 +CONECT 108 109 +CONECT 109 110 232 233 +CONECT 110 111 112 234 +CONECT 111 235 +CONECT 112 236 237 238 +CONECT 113 114 +CONECT 114 115 239 +CONECT 115 116 240 241 +CONECT 116 117 +CONECT 117 118 242 243 +CONECT 118 119 120 244 +CONECT 119 245 +CONECT 120 246 247 248 +END diff --git a/structures_3d/JVFGXECLSQXABC-COVCRBTKSA-N.sdf b/structures_3d/JVFGXECLSQXABC-COVCRBTKSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..694f05cd44f255c9672a00ab2132a3b7be6cfcc7 --- /dev/null +++ b/structures_3d/JVFGXECLSQXABC-COVCRBTKSA-N.sdf @@ -0,0 +1,509 @@ + + RDKit 3D + +248256 0 0 0 0 0 0 0 0999 V2000 + 3.4840 -7.5847 -0.8521 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3415 -7.3965 -0.0022 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0798 -7.2320 -0.8465 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7714 -8.4989 -1.4778 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1445 -6.7980 -0.0113 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6120 -5.5405 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0364 -5.4116 -0.5249 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.5388 -4.3252 -1.5096 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5343 -3.7775 -2.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2302 -3.1853 -0.7520 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.7658 -2.2583 -1.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3609 -3.7266 0.1320 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.7428 -2.6205 0.9868 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1601 -2.5172 1.1680 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.4795 -1.9404 2.5522 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.9778 -2.7583 3.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8497 -0.5570 2.6365 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.2545 0.0264 3.8934 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2722 0.3496 1.4716 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.0710 0.9166 0.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1311 2.3434 0.7253 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3070 2.9869 1.8629 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9821 2.4250 1.9291 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2397 4.5009 1.6712 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.4948 5.0605 2.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8047 4.9062 0.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3897 4.6751 0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5236 5.6788 0.5950 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1600 5.0025 0.8463 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0610 3.9106 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9771 6.0068 0.7095 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8325 7.0554 1.6865 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0028 6.6126 -0.7090 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6613 5.8485 -1.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4546 6.8351 -1.2356 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5578 8.1501 -2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0371 9.2695 -1.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8160 9.9305 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0377 10.8856 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9538 10.1493 1.2203 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8366 11.7328 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4733 6.8479 -0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5019 4.0554 -0.8650 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.8883 4.5553 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7113 4.8752 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1147 4.7023 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7456 5.8760 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0758 5.5702 -1.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7680 7.1404 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5274 2.6493 -0.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0410 -0.3798 0.3413 C 0 0 2 0 0 0 0 0 0 0 0 0 + -8.5727 -0.3094 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0237 1.0454 0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4480 1.1579 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1531 1.6865 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8981 3.0916 -0.8305 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7581 0.9563 -1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6779 -1.7493 0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8781 -4.9226 0.9794 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.6877 -6.2177 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0675 -6.0284 1.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6925 -7.1778 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4088 -8.0807 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0521 -9.1387 1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4815 -8.6977 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4789 -5.1750 0.8099 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1314 -6.7134 1.5159 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0590 -8.0804 2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4130 -8.4790 2.3954 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0089 -9.3430 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1954 -10.5933 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8308 -11.3358 2.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9837 -11.5022 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4187 -6.1955 1.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4495 -6.1709 0.9244 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3917 -4.9155 0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5058 -4.5568 -0.5832 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0351 -3.3980 -1.4639 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0874 -3.8798 -2.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1892 -2.7695 -2.2425 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.7041 -1.5851 -2.9122 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4210 -2.4839 -1.3487 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.7354 -1.0960 -1.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0618 -0.7055 -1.0897 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.9963 -0.1839 0.3613 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.2951 -0.1830 0.9507 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3422 1.2075 0.4660 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.9233 1.0879 0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9704 2.1545 -0.5918 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.5366 3.5203 -0.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1861 3.8804 -0.8456 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.9084 4.0051 -2.3605 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8193 2.7198 -2.9955 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5786 4.7216 -2.6689 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8746 5.8494 -3.5228 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8723 5.1730 -1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7677 5.9896 -0.6332 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9295 5.2742 -0.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8528 5.1406 1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4130 6.3413 2.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4390 7.3341 2.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0152 8.6136 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0813 8.4136 -0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9450 9.7750 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8737 1.6427 -1.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4941 0.3678 -2.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.0079 0.4897 -2.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7629 0.8593 -1.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1360 1.0935 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9333 1.5020 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4665 2.7694 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4176 1.6258 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1915 -2.7995 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7552 -4.1573 0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.9427 -5.1380 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5843 -6.4473 0.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6886 -7.2167 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6838 -7.6321 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8155 -8.2865 0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0636 -8.5950 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2747 -7.5921 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2759 -8.3111 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2711 -6.5245 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6171 -8.2664 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9255 -7.5313 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4628 -6.3533 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2657 -4.7808 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9617 -3.0199 -2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4981 -2.6160 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3075 -1.6314 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2063 -4.0002 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6069 -3.5233 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5597 -1.8910 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9967 -2.1865 4.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7620 -0.6450 2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5965 0.7178 4.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8967 1.1648 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1609 2.6855 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8037 2.7458 2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9552 1.7131 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5049 4.8887 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8466 5.5967 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0089 5.9676 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9109 6.0355 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1808 4.5622 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8159 3.4674 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9045 5.4823 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7253 7.4424 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5376 7.5698 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7246 6.0280 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5952 8.3850 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0075 8.0245 -2.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5742 10.4891 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3269 9.2098 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6408 11.5289 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5077 9.3410 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2186 12.4139 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3953 11.1105 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5520 12.3224 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8673 4.0936 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7695 5.4623 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3682 3.7823 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2879 3.7521 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6005 4.6048 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1706 6.0866 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5307 5.1541 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7790 7.3900 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4547 7.0306 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1334 7.9884 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8160 0.1491 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0574 -0.9103 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8798 -0.7233 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8876 0.2000 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6028 1.8620 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2352 1.5896 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1794 3.3250 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7164 1.1591 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9027 -0.1239 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3623 1.3124 -2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0112 -4.6541 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5991 -6.5362 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2428 -7.0075 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9935 -7.7584 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4547 -6.8008 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1801 -7.4993 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5869 -9.6419 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9894 -9.4888 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6143 -9.1692 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1280 -7.9574 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5870 -6.0248 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3432 -7.9665 3.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5502 -8.8589 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2802 -8.7621 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9544 -9.6618 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2629 -10.3212 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5689 -11.2858 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9119 -11.8451 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3984 -12.3970 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2441 -10.9863 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3790 -6.2198 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7464 -5.3842 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5093 -2.6394 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7158 -3.0884 -2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4964 -3.4443 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2158 -0.8281 -2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2582 -3.0785 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7431 -1.5623 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4099 -0.8881 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2004 0.0580 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5082 1.6366 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5973 0.4125 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0321 2.2374 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4915 3.1645 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7566 4.5225 -2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5534 2.1867 -2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8856 4.0970 -3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1818 5.4850 -4.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5841 4.2946 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7850 5.9247 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1118 4.3697 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8161 4.8094 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4082 6.9699 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5476 7.5499 3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9898 8.8785 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3718 7.7738 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6282 10.6831 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9593 9.5567 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9792 9.9733 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0867 0.0462 -3.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3855 -0.4699 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1629 1.2466 -3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1773 1.8958 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5584 0.1864 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7753 0.7763 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5883 2.6026 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8440 0.6674 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9624 1.9654 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5869 2.3751 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4713 -4.1739 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2455 -5.1949 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7936 -4.7455 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2827 -8.1064 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1969 -6.6739 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0483 -6.7577 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2061 -7.6972 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8075 -8.8944 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2127 -8.1413 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7302 -9.5105 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 17 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 22 24 1 0 + 24 25 1 0 + 24 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 29 31 1 0 + 31 32 1 0 + 31 33 1 0 + 33 34 1 0 + 33 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 39 41 1 0 + 35 42 1 0 + 26 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 47 49 1 0 + 43 50 1 0 + 19 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 55 57 1 0 + 51 58 1 0 + 12 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 63 65 1 0 + 59 66 1 0 + 5 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 71 73 1 0 + 67 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 77 78 1 0 + 78 79 1 0 + 78 80 1 0 + 80 81 1 0 + 80 82 1 0 + 82 83 1 0 + 83 84 1 0 + 84 85 1 0 + 85 86 1 0 + 85 87 1 0 + 87 88 1 0 + 87 89 1 0 + 89 90 1 0 + 90 91 1 0 + 91 92 1 0 + 92 93 1 0 + 92 94 1 0 + 94 95 1 0 + 94 96 1 0 + 96 97 1 0 + 97 98 1 0 + 98 99 1 0 + 99100 1 0 +100101 1 0 +101102 1 0 +102103 1 0 +102104 1 0 + 89105 1 0 +105106 1 0 +106107 1 0 +107108 1 0 +108109 1 0 +109110 1 0 +110111 1 0 +110112 1 0 + 82113 1 0 +113114 1 0 +114115 1 0 +115116 1 0 +116117 1 0 +117118 1 0 +118119 1 0 +118120 1 0 + 75 2 1 0 + 66 7 1 0 + 58 14 1 0 + 50 21 1 0 + 42 28 1 0 + 96 34 1 0 +114 77 1 0 +106 84 1 0 + 98 91 1 0 + 1121 1 0 + 2122 1 1 + 3123 1 6 + 4124 1 0 + 5125 1 1 + 7126 1 6 + 8127 1 6 + 9128 1 0 + 10129 1 1 + 11130 1 0 + 12131 1 6 + 14132 1 1 + 15133 1 1 + 16134 1 0 + 17135 1 1 + 18136 1 0 + 19137 1 1 + 21138 1 6 + 22139 1 1 + 23140 1 0 + 24141 1 1 + 25142 1 0 + 26143 1 6 + 28144 1 1 + 29145 1 1 + 30146 1 0 + 31147 1 1 + 32148 1 0 + 33149 1 1 + 35150 1 6 + 36151 1 0 + 36152 1 0 + 38153 1 0 + 38154 1 0 + 39155 1 0 + 40156 1 0 + 41157 1 0 + 41158 1 0 + 41159 1 0 + 43160 1 6 + 44161 1 0 + 44162 1 0 + 46163 1 0 + 46164 1 0 + 47165 1 0 + 48166 1 0 + 49167 1 0 + 49168 1 0 + 49169 1 0 + 51170 1 6 + 52171 1 0 + 52172 1 0 + 54173 1 0 + 54174 1 0 + 55175 1 0 + 56176 1 0 + 57177 1 0 + 57178 1 0 + 57179 1 0 + 59180 1 1 + 60181 1 0 + 60182 1 0 + 62183 1 0 + 62184 1 0 + 63185 1 0 + 64186 1 0 + 65187 1 0 + 65188 1 0 + 65189 1 0 + 67190 1 1 + 68191 1 0 + 68192 1 0 + 70193 1 0 + 70194 1 0 + 71195 1 0 + 72196 1 0 + 73197 1 0 + 73198 1 0 + 73199 1 0 + 75200 1 1 + 77201 1 6 + 78202 1 1 + 79203 1 0 + 80204 1 6 + 81205 1 0 + 82206 1 6 + 84207 1 1 + 85208 1 1 + 86209 1 0 + 87210 1 1 + 88211 1 0 + 89212 1 1 + 91213 1 1 + 92214 1 6 + 93215 1 0 + 94216 1 6 + 95217 1 0 + 96218 1 0 + 98219 1 1 + 99220 1 0 + 99221 1 0 +101222 1 0 +101223 1 0 +102224 1 0 +103225 1 0 +104226 1 0 +104227 1 0 +104228 1 0 +106229 1 6 +107230 1 0 +107231 1 0 +109232 1 0 +109233 1 0 +110234 1 0 +111235 1 0 +112236 1 0 +112237 1 0 +112238 1 0 +114239 1 1 +115240 1 0 +115241 1 0 +117242 1 0 +117243 1 0 +118244 1 0 +119245 1 0 +120246 1 0 +120247 1 0 +120248 1 0 +M END diff --git a/structures_3d/JVFGXECLSQXABC-COVCRBTKSA-N.xyz b/structures_3d/JVFGXECLSQXABC-COVCRBTKSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1dc802bc96f346abcbcac5a241b007f087246f69 --- /dev/null +++ b/structures_3d/JVFGXECLSQXABC-COVCRBTKSA-N.xyz @@ -0,0 +1,250 @@ +248 + +O 3.484034 -7.584733 -0.852142 +C 2.341511 -7.396535 -0.002248 +C 1.079765 -7.232026 -0.846503 +O 0.771444 -8.498897 -1.477791 +C -0.144500 -6.797971 -0.011316 +O -0.612038 -5.540460 -0.542097 +C -2.036442 -5.411619 -0.524920 +C -2.538848 -4.325166 -1.509643 +O -1.534337 -3.777542 -2.372029 +C -3.230214 -3.185318 -0.752036 +O -3.765757 -2.258291 -1.711128 +C -4.360889 -3.726641 0.132025 +O -4.742821 -2.620521 0.986756 +C -6.160065 -2.517221 1.167983 +C -6.479498 -1.940398 2.552231 +O -5.977797 -2.758279 3.620728 +C -5.849693 -0.556959 2.636487 +O -6.254491 0.026351 3.893431 +C -6.272208 0.349590 1.471616 +O -5.071011 0.916562 0.904886 +C -5.131110 2.343439 0.725338 +C -4.306982 2.986935 1.862869 +O -2.982150 2.424954 1.929070 +C -4.239713 4.500894 1.671219 +O -5.494784 5.060452 2.073549 +C -3.804671 4.906209 0.234189 +O -2.389736 4.675102 0.047381 +C -1.523630 5.678756 0.595012 +C -0.159952 5.002521 0.846342 +O 0.061050 3.910601 -0.061036 +C 0.977070 6.006782 0.709503 +O 0.832532 7.055397 1.686545 +C 1.002798 6.612576 -0.709018 +O 1.661303 5.848489 -1.732195 +C -0.454578 6.835093 -1.235575 +C -0.557817 8.150102 -2.049820 +O 0.037067 9.269510 -1.386457 +C -0.815975 9.930470 -0.449751 +C 0.037659 10.885592 0.409272 +O 0.953821 10.149306 1.220293 +C -0.836636 11.732848 1.320200 +O -1.473284 6.847891 -0.223306 +C -4.501939 4.055448 -0.864988 +C -5.888278 4.555336 -1.312217 +O -6.711349 4.875187 -0.185970 +C -8.114741 4.702336 -0.436859 +C -8.745553 5.876008 -1.198002 +O -10.075847 5.570241 -1.610524 +C -8.767958 7.140449 -0.345848 +O -4.527448 2.649323 -0.536146 +C -7.041008 -0.379789 0.341312 +C -8.572692 -0.309411 0.512498 +O -9.023653 1.045396 0.406673 +C -10.447969 1.157913 0.574444 +C -11.153064 1.686516 -0.682127 +O -10.898100 3.091594 -0.830529 +C -10.758149 0.956254 -1.956849 +O -6.677945 -1.749309 0.090601 +C -3.878115 -4.922592 0.979424 +C -4.687729 -6.217679 0.747352 +O -6.067509 -6.028388 1.039482 +C -6.692527 -7.177801 1.621774 +C -7.408782 -8.080661 0.600650 +O -8.052088 -9.138743 1.311699 +C -6.481546 -8.697744 -0.435215 +O -2.478899 -5.175050 0.809878 +C 0.131404 -6.713351 1.515888 +C -0.059008 -8.080379 2.229940 +O -1.413017 -8.479019 2.395357 +C -2.008871 -9.342967 1.424647 +C -1.195390 -10.593278 1.047147 +O -0.830765 -11.335841 2.206842 +C -1.983748 -11.502184 0.119750 +O 1.418739 -6.195452 1.918962 +C 2.449549 -6.170891 0.924450 +O 2.391699 -4.915535 0.258740 +C 3.505833 -4.556831 -0.583179 +C 3.035071 -3.397968 -1.463935 +O 2.087424 -3.879773 -2.426922 +C 4.189213 -2.769458 -2.242484 +O 3.704111 -1.585072 -2.912180 +C 5.420977 -2.483875 -1.348689 +O 5.735363 -1.096033 -1.504900 +C 7.061791 -0.705452 -1.089740 +C 6.996265 -0.183930 0.361270 +O 8.295057 -0.183018 0.950684 +C 6.342210 1.207488 0.466035 +O 4.923335 1.087882 0.300614 +C 6.970433 2.154533 -0.591812 +O 6.536573 3.520336 -0.516626 +C 5.186118 3.880367 -0.845583 +C 4.908424 4.005101 -2.360485 +O 4.819319 2.719846 -2.995465 +C 3.578627 4.721589 -2.668937 +O 3.874580 5.849367 -3.522785 +C 2.872252 5.172970 -1.377639 +O 3.767681 5.989576 -0.633172 +C 4.929468 5.274234 -0.184978 +C 4.852821 5.140561 1.358294 +O 4.413012 6.341315 2.002783 +C 5.439001 7.334131 2.109767 +C 5.015200 8.613586 1.370425 +O 5.081345 8.413626 -0.041919 +C 5.945022 9.775034 1.699982 +O 6.873734 1.642748 -1.911518 +C 7.494139 0.367837 -2.117549 +C 9.007855 0.489742 -2.376827 +O 9.762940 0.859333 -1.229600 +C 11.136013 1.093492 -1.573667 +C 11.933317 1.502024 -0.328062 +O 11.466482 2.769380 0.132810 +C 13.417603 1.625843 -0.640357 +O 5.191487 -2.799510 0.017037 +C 4.755208 -4.157251 0.253212 +C 5.942692 -5.137998 0.094690 +O 5.584264 -6.447344 0.531860 +C 6.688636 -7.216696 1.007114 +C 7.683846 -7.632118 -0.084771 +O 8.815545 -8.286454 0.508678 +C 7.063618 -8.594952 -1.091605 +H 4.274695 -7.592082 -0.274508 +H 2.275903 -8.311091 0.594549 +H 1.271133 -6.524455 -1.665060 +H 0.617112 -8.266437 -2.416132 +H -0.925543 -7.531332 -0.196272 +H -2.462791 -6.353349 -0.873892 +H -3.265711 -4.780789 -2.182087 +H -1.961654 -3.019946 -2.820244 +H -2.498137 -2.616047 -0.167731 +H -4.307497 -1.631399 -1.185942 +H -5.206293 -4.000201 -0.514111 +H -6.606923 -3.523346 1.116886 +H -7.559654 -1.890954 2.700783 +H -5.996719 -2.186493 4.417476 +H -4.761997 -0.645026 2.705404 +H -5.596521 0.717825 4.097270 +H -6.896709 1.164844 1.880715 +H -6.160885 2.685532 0.706085 +H -4.803671 2.745825 2.814818 +H -2.955210 1.713124 1.253739 +H -3.504913 4.888654 2.385698 +H -5.846623 5.596654 1.328471 +H -4.008854 5.967628 0.036556 +H -1.910851 6.035471 1.559167 +H -0.180785 4.562213 1.852825 +H -0.815943 3.467444 -0.130772 +H 1.904502 5.482291 0.952681 +H 1.725328 7.442381 1.786155 +H 1.537598 7.569811 -0.652046 +H -0.724584 6.027970 -1.931286 +H -1.595216 8.385008 -2.307084 +H 0.007538 8.024475 -2.983867 +H -1.574152 10.489094 -1.015544 +H -1.326922 9.209772 0.189932 +H 0.640835 11.528934 -0.236854 +H 0.507685 9.340971 1.546948 +H -0.218592 12.413925 1.915611 +H -1.395313 11.110494 2.024631 +H -1.552041 12.322382 0.741057 +H -3.867322 4.093569 -1.766319 +H -5.769463 5.462283 -1.914220 +H -6.368162 3.782321 -1.926932 +H -8.287912 3.752146 -0.955999 +H -8.600484 4.604843 0.542572 +H -8.170625 6.086569 -2.105386 +H -10.530686 5.154106 -0.839673 +H -7.778965 7.390031 0.038859 +H -9.454664 7.030585 0.499897 +H -9.133434 7.988405 -0.935611 +H -6.816009 0.149069 -0.595263 +H -9.057437 -0.910305 -0.266733 +H -8.879836 -0.723263 1.478080 +H -10.887608 0.199972 0.879592 +H -10.602807 1.862003 1.399701 +H -12.235163 1.589629 -0.535275 +H -11.179358 3.324983 -1.741070 +H -9.716402 1.159120 -2.235209 +H -10.902699 -0.123872 -1.866343 +H -11.362275 1.312425 -2.798755 +H -4.011168 -4.654111 2.038977 +H -4.599105 -6.536237 -0.296875 +H -4.242777 -7.007548 1.366536 +H -5.993462 -7.758394 2.247794 +H -7.454739 -6.800760 2.320786 +H -8.180129 -7.499251 0.088723 +H -8.586878 -9.641943 0.673859 +H -6.989430 -9.488825 -0.995022 +H -5.614309 -9.169193 0.037118 +H -6.128015 -7.957422 -1.158941 +H -0.587036 -6.024810 1.966906 +H 0.343175 -7.966496 3.244367 +H 0.550179 -8.858948 1.778811 +H -2.280209 -8.762118 0.538323 +H -2.954352 -9.661813 1.872399 +H -0.262920 -10.321195 0.549876 +H -1.568936 -11.285780 2.841121 +H -2.911858 -11.845093 0.594318 +H -1.398382 -12.397039 -0.138981 +H -2.244141 -10.986294 -0.808169 +H 3.378983 -6.219792 1.489259 +H 3.746373 -5.384168 -1.249744 +H 2.509251 -2.639411 -0.859516 +H 1.715763 -3.088439 -2.860061 +H 4.496390 -3.444291 -3.055227 +H 4.215826 -0.828067 -2.547267 +H 6.258248 -3.078540 -1.718980 +H 7.743057 -1.562305 -1.170759 +H 6.409877 -0.888097 0.958701 +H 8.200363 0.057984 1.889128 +H 6.508174 1.636628 1.463299 +H 4.597259 0.412532 0.927905 +H 8.032145 2.237432 -0.351474 +H 4.491481 3.164514 -0.406698 +H 5.756619 4.522470 -2.833964 +H 5.553434 2.186734 -2.629057 +H 2.885643 4.097013 -3.260821 +H 4.181844 5.484958 -4.373280 +H 2.584071 4.294557 -0.795038 +H 5.785038 5.924673 -0.407334 +H 4.111768 4.369736 1.624921 +H 5.816093 4.809356 1.776145 +H 6.408227 6.969866 1.738857 +H 5.547598 7.549854 3.176894 +H 3.989793 8.878528 1.620668 +H 4.371821 7.773763 -0.272746 +H 5.628204 10.683066 1.170293 +H 6.959293 9.556720 1.352468 +H 5.979192 9.973278 2.777578 +H 7.086749 0.046220 -3.084524 +H 9.385483 -0.469929 -2.747125 +H 9.162898 1.246624 -3.157451 +H 11.177277 1.895846 -2.312694 +H 11.558438 0.186443 -2.015315 +H 11.775294 0.776300 0.473526 +H 10.588280 2.602629 0.529074 +H 13.843951 0.667444 -0.965322 +H 13.962354 1.965365 0.249062 +H 13.586942 2.375137 -1.422595 +H 4.471263 -4.173892 1.312565 +H 6.245532 -5.194914 -0.951348 +H 6.793594 -4.745509 0.669434 +H 6.282733 -8.106408 1.488514 +H 7.196858 -6.673893 1.814227 +H 8.048256 -6.757693 -0.619795 +H 9.206051 -7.697196 1.182051 +H 7.807484 -8.894386 -1.836846 +H 6.212676 -8.141318 -1.602511 +H 6.730204 -9.510537 -0.596183 diff --git a/structures_3d/JVTHMUDOKPQBOT-NSHDSACASA-N.pdb b/structures_3d/JVTHMUDOKPQBOT-NSHDSACASA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d62ca9a4da279861d0b1cb3f9832b12794fff562 --- /dev/null +++ b/structures_3d/JVTHMUDOKPQBOT-NSHDSACASA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 -5.239 2.119 0.209 1.00 0.00 C +HETATM 2 C2 UNL 1 -6.240 1.207 0.532 1.00 0.00 C +HETATM 3 C3 UNL 1 -5.936 -0.135 0.780 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.594 -0.524 0.692 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.567 0.365 0.374 1.00 0.00 C +HETATM 6 C6 UNL 1 -3.902 1.712 0.127 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.340 -0.373 0.381 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.662 -1.679 0.697 1.00 0.00 C +HETATM 9 N1 UNL 1 -4.016 -1.758 0.877 1.00 0.00 N +HETATM 10 C9 UNL 1 -0.961 0.153 0.115 1.00 0.00 C +HETATM 11 C10 UNL 1 -0.612 0.221 -1.384 1.00 0.00 C +HETATM 12 C11 UNL 1 0.907 0.032 -1.575 1.00 0.00 C +HETATM 13 O1 UNL 1 1.388 -0.955 -2.128 1.00 0.00 O +HETATM 14 N2 UNL 1 1.684 1.070 -1.088 1.00 0.00 N +HETATM 15 C12 UNL 1 3.124 0.907 -1.013 1.00 0.00 C +HETATM 16 C13 UNL 1 3.486 0.309 0.348 1.00 0.00 C +HETATM 17 O2 UNL 1 2.813 0.517 1.356 1.00 0.00 O +HETATM 18 N3 UNL 1 4.647 -0.423 0.362 1.00 0.00 N +HETATM 19 C14 UNL 1 5.082 -1.113 1.566 1.00 0.00 C +HETATM 20 C15 UNL 1 6.348 -1.923 1.335 1.00 0.00 C +HETATM 21 O3 UNL 1 6.964 -2.554 2.179 1.00 0.00 O +HETATM 22 O4 UNL 1 6.766 -1.923 0.047 1.00 0.00 O +HETATM 23 N4 UNL 1 -1.017 1.506 -2.011 1.00 0.00 N +HETATM 24 H1 UNL 1 -5.496 3.157 0.014 1.00 0.00 H +HETATM 25 H2 UNL 1 -7.273 1.540 0.590 1.00 0.00 H +HETATM 26 H3 UNL 1 -6.717 -0.845 1.029 1.00 0.00 H +HETATM 27 H4 UNL 1 -3.131 2.430 -0.136 1.00 0.00 H +HETATM 28 H5 UNL 1 -2.041 -2.557 0.811 1.00 0.00 H +HETATM 29 H6 UNL 1 -4.525 -2.598 1.116 1.00 0.00 H +HETATM 30 H7 UNL 1 -0.242 -0.496 0.634 1.00 0.00 H +HETATM 31 H8 UNL 1 -0.850 1.140 0.584 1.00 0.00 H +HETATM 32 H9 UNL 1 -1.109 -0.592 -1.927 1.00 0.00 H +HETATM 33 H10 UNL 1 1.277 1.622 -0.340 1.00 0.00 H +HETATM 34 H11 UNL 1 3.487 0.275 -1.829 1.00 0.00 H +HETATM 35 H12 UNL 1 3.579 1.899 -1.086 1.00 0.00 H +HETATM 36 H13 UNL 1 5.066 -0.731 -0.511 1.00 0.00 H +HETATM 37 H14 UNL 1 4.282 -1.790 1.880 1.00 0.00 H +HETATM 38 H15 UNL 1 5.268 -0.363 2.340 1.00 0.00 H +HETATM 39 H16 UNL 1 7.567 -2.491 0.066 1.00 0.00 H +HETATM 40 H17 UNL 1 -0.362 2.235 -1.735 1.00 0.00 H +HETATM 41 H18 UNL 1 -0.905 1.408 -3.021 1.00 0.00 H +CONECT 1 2 2 6 24 +CONECT 2 3 25 +CONECT 3 4 4 26 +CONECT 4 5 9 +CONECT 5 6 6 7 +CONECT 6 27 +CONECT 7 8 8 10 +CONECT 8 9 28 +CONECT 9 29 +CONECT 10 11 30 31 +CONECT 11 12 23 32 +CONECT 12 13 13 14 +CONECT 14 15 33 +CONECT 15 16 34 35 +CONECT 16 17 17 18 +CONECT 18 19 36 +CONECT 19 20 37 38 +CONECT 20 21 21 22 +CONECT 22 39 +CONECT 23 40 41 +END diff --git a/structures_3d/JVTHMUDOKPQBOT-NSHDSACASA-N.sdf b/structures_3d/JVTHMUDOKPQBOT-NSHDSACASA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..91b35afa809b82ea9fbbf2ffaf2d1c92fff17fcc --- /dev/null +++ b/structures_3d/JVTHMUDOKPQBOT-NSHDSACASA-N.sdf @@ -0,0 +1,88 @@ + + RDKit 3D + + 41 42 0 0 0 0 0 0 0 0999 V2000 + -5.2394 2.1194 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2396 1.2066 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9360 -0.1353 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5936 -0.5245 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5670 0.3653 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9025 1.7124 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3398 -0.3729 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6621 -1.6794 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0159 -1.7583 0.8772 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9606 0.1530 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6121 0.2212 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9069 0.0316 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3875 -0.9548 -2.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6837 1.0697 -1.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1242 0.9068 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4863 0.3091 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8129 0.5170 1.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6468 -0.4235 0.3618 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0821 -1.1132 1.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3484 -1.9226 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9643 -2.5536 2.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7656 -1.9230 0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0173 1.5057 -2.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4956 3.1573 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2727 1.5404 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7175 -0.8453 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1306 2.4296 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0406 -2.5575 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5247 -2.5979 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2415 -0.4963 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8503 1.1395 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1091 -0.5917 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2774 1.6217 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4873 0.2751 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5789 1.8990 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0659 -0.7306 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2823 -1.7904 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2683 -0.3629 2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5670 -2.4905 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3619 2.2352 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9052 1.4084 -3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 11 23 1 0 + 6 1 1 0 + 9 4 1 0 + 1 24 1 0 + 2 25 1 0 + 3 26 1 0 + 6 27 1 0 + 8 28 1 0 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 11 32 1 0 + 14 33 1 0 + 15 34 1 0 + 15 35 1 0 + 18 36 1 0 + 19 37 1 0 + 19 38 1 0 + 22 39 1 0 + 23 40 1 0 + 23 41 1 0 +M END diff --git a/structures_3d/JVTHMUDOKPQBOT-NSHDSACASA-N.xyz b/structures_3d/JVTHMUDOKPQBOT-NSHDSACASA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8e04419cf1ced52ee865b6178bf4057a2726d447 --- /dev/null +++ b/structures_3d/JVTHMUDOKPQBOT-NSHDSACASA-N.xyz @@ -0,0 +1,43 @@ +41 + +C -5.239360 2.119374 0.208821 +C -6.239621 1.206561 0.532457 +C -5.936034 -0.135327 0.779559 +C -4.593646 -0.524493 0.691711 +C -3.567040 0.365345 0.373891 +C -3.902473 1.712445 0.126741 +C -2.339759 -0.372920 0.381077 +C -2.662121 -1.679361 0.697183 +N -4.015946 -1.758262 0.877176 +C -0.960561 0.152969 0.114563 +C -0.612116 0.221223 -1.383510 +C 0.906881 0.031593 -1.575333 +O 1.387500 -0.954794 -2.127865 +N 1.683724 1.069729 -1.087680 +C 3.124220 0.906774 -1.013314 +C 3.486251 0.309066 0.348019 +O 2.812890 0.517029 1.356468 +N 4.646806 -0.423496 0.361811 +C 5.082146 -1.113225 1.565784 +C 6.348370 -1.922605 1.335273 +O 6.964314 -2.553646 2.178873 +O 6.765640 -1.922956 0.047438 +N -1.017294 1.505718 -2.010773 +H -5.495586 3.157325 0.013903 +H -7.272738 1.540385 0.590464 +H -6.717473 -0.845279 1.028955 +H -3.130643 2.429578 -0.135953 +H -2.040583 -2.557450 0.811104 +H -4.524728 -2.597906 1.116052 +H -0.241511 -0.496317 0.633551 +H -0.850324 1.139539 0.584167 +H -1.109055 -0.591690 -1.927372 +H 1.277441 1.621720 -0.340131 +H 3.487250 0.275119 -1.828994 +H 3.578866 1.899035 -1.085537 +H 5.065856 -0.730574 -0.511291 +H 4.282280 -1.790352 1.880291 +H 5.268320 -0.362881 2.339594 +H 7.567032 -2.490541 0.065819 +H -0.361937 2.235168 -1.735286 +H -0.905239 1.408381 -3.020642 diff --git a/structures_3d/JVZFLXJZSIBFED-UHFFFAOYSA-N.pdb b/structures_3d/JVZFLXJZSIBFED-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5d920e5bc506469ed2c248a0573c121a6637346b --- /dev/null +++ b/structures_3d/JVZFLXJZSIBFED-UHFFFAOYSA-N.pdb @@ -0,0 +1,68 @@ +HETATM 1 N1 UNL 1 -2.520 -3.274 2.800 1.00 0.00 N +HETATM 2 C1 UNL 1 -3.142 -3.275 1.461 1.00 0.00 C +HETATM 3 C2 UNL 1 -2.273 -2.526 0.445 1.00 0.00 C +HETATM 4 O1 UNL 1 -2.357 -2.713 -0.765 1.00 0.00 O +HETATM 5 N2 UNL 1 -1.434 -1.598 1.012 1.00 0.00 N +HETATM 6 C3 UNL 1 -0.471 -0.820 0.253 1.00 0.00 C +HETATM 7 C4 UNL 1 0.856 -0.798 1.039 1.00 0.00 C +HETATM 8 O2 UNL 1 0.951 -1.175 2.207 1.00 0.00 O +HETATM 9 N3 UNL 1 1.928 -0.294 0.342 1.00 0.00 N +HETATM 10 C5 UNL 1 3.245 -0.199 0.940 1.00 0.00 C +HETATM 11 C6 UNL 1 4.170 0.595 0.021 1.00 0.00 C +HETATM 12 O3 UNL 1 3.851 0.906 -1.126 1.00 0.00 O +HETATM 13 N4 UNL 1 5.384 0.919 0.587 1.00 0.00 N +HETATM 14 C7 UNL 1 6.440 1.515 -0.220 1.00 0.00 C +HETATM 15 C8 UNL 1 7.383 0.479 -0.817 1.00 0.00 C +HETATM 16 O4 UNL 1 8.295 0.708 -1.595 1.00 0.00 O +HETATM 17 O5 UNL 1 7.186 -0.777 -0.358 1.00 0.00 O +HETATM 18 C9 UNL 1 -0.969 0.612 0.005 1.00 0.00 C +HETATM 19 C10 UNL 1 -2.263 0.664 -0.811 1.00 0.00 C +HETATM 20 C11 UNL 1 -2.635 2.100 -1.179 1.00 0.00 C +HETATM 21 N5 UNL 1 -3.881 2.131 -1.924 1.00 0.00 N +HETATM 22 C12 UNL 1 -5.111 2.030 -1.373 1.00 0.00 C +HETATM 23 N6 UNL 1 -5.453 2.145 -0.145 1.00 0.00 N +HETATM 24 N7 UNL 1 -6.057 1.806 -2.303 1.00 0.00 N +HETATM 25 H1 UNL 1 -1.668 -3.836 2.760 1.00 0.00 H +HETATM 26 H2 UNL 1 -3.144 -3.763 3.441 1.00 0.00 H +HETATM 27 H3 UNL 1 -4.116 -2.777 1.507 1.00 0.00 H +HETATM 28 H4 UNL 1 -3.278 -4.305 1.119 1.00 0.00 H +HETATM 29 H5 UNL 1 -1.357 -1.628 2.029 1.00 0.00 H +HETATM 30 H6 UNL 1 -0.282 -1.322 -0.704 1.00 0.00 H +HETATM 31 H7 UNL 1 1.856 -0.072 -0.646 1.00 0.00 H +HETATM 32 H8 UNL 1 3.640 -1.211 1.073 1.00 0.00 H +HETATM 33 H9 UNL 1 3.164 0.296 1.912 1.00 0.00 H +HETATM 34 H10 UNL 1 5.688 0.366 1.381 1.00 0.00 H +HETATM 35 H11 UNL 1 7.023 2.159 0.446 1.00 0.00 H +HETATM 36 H12 UNL 1 6.005 2.105 -1.032 1.00 0.00 H +HETATM 37 H13 UNL 1 7.861 -1.304 -0.838 1.00 0.00 H +HETATM 38 H14 UNL 1 -0.194 1.183 -0.521 1.00 0.00 H +HETATM 39 H15 UNL 1 -1.128 1.119 0.966 1.00 0.00 H +HETATM 40 H16 UNL 1 -2.148 0.072 -1.728 1.00 0.00 H +HETATM 41 H17 UNL 1 -3.081 0.210 -0.240 1.00 0.00 H +HETATM 42 H18 UNL 1 -1.849 2.529 -1.812 1.00 0.00 H +HETATM 43 H19 UNL 1 -2.696 2.735 -0.288 1.00 0.00 H +HETATM 44 H20 UNL 1 -3.823 1.629 -2.805 1.00 0.00 H +HETATM 45 H21 UNL 1 -4.627 2.326 0.423 1.00 0.00 H +HETATM 46 H22 UNL 1 -6.970 1.873 -1.864 1.00 0.00 H +HETATM 47 H23 UNL 1 -5.996 2.456 -3.077 1.00 0.00 H +CONECT 1 2 25 26 +CONECT 2 3 27 28 +CONECT 3 4 4 5 +CONECT 5 6 29 +CONECT 6 7 18 30 +CONECT 7 8 8 9 +CONECT 9 10 31 +CONECT 10 11 32 33 +CONECT 11 12 12 13 +CONECT 13 14 34 +CONECT 14 15 35 36 +CONECT 15 16 16 17 +CONECT 17 37 +CONECT 18 19 38 39 +CONECT 19 20 40 41 +CONECT 20 21 42 43 +CONECT 21 22 44 +CONECT 22 23 23 24 +CONECT 23 45 +CONECT 24 46 47 +END diff --git a/structures_3d/JVZFLXJZSIBFED-UHFFFAOYSA-N.sdf b/structures_3d/JVZFLXJZSIBFED-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b809698da17c0993d0d4934cbe08dcfb058873cf --- /dev/null +++ b/structures_3d/JVZFLXJZSIBFED-UHFFFAOYSA-N.sdf @@ -0,0 +1,98 @@ + + RDKit 3D + + 47 46 0 0 0 0 0 0 0 0999 V2000 + -2.5195 -3.2742 2.8003 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1425 -3.2746 1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2729 -2.5263 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3574 -2.7126 -0.7647 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4343 -1.5976 1.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4710 -0.8202 0.2525 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8562 -0.7979 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9515 -1.1749 2.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9282 -0.2942 0.3424 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2445 -0.1995 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1703 0.5953 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8505 0.9064 -1.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3841 0.9191 0.5874 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4402 1.5151 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3826 0.4788 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2949 0.7080 -1.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1861 -0.7775 -0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9689 0.6118 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2635 0.6641 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6350 2.1001 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8814 2.1312 -1.9241 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1108 2.0305 -1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4535 2.1453 -0.1455 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0571 1.8057 -2.3034 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6679 -3.8365 2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1444 -3.7633 3.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1155 -2.7774 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2778 -4.3049 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3572 -1.6284 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2817 -1.3221 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8561 -0.0717 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6404 -1.2109 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1635 0.2963 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6883 0.3660 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0225 2.1591 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0050 2.1055 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8605 -1.3043 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1936 1.1828 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1278 1.1195 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1484 0.0724 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0814 0.2098 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8489 2.5289 -1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6964 2.7346 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8229 1.6287 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6274 2.3255 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9701 1.8726 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9963 2.4560 -3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 6 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 3 + 22 24 1 0 + 1 25 1 0 + 1 26 1 0 + 2 27 1 0 + 2 28 1 0 + 5 29 1 0 + 6 30 1 6 + 9 31 1 0 + 10 32 1 0 + 10 33 1 0 + 13 34 1 0 + 14 35 1 0 + 14 36 1 0 + 17 37 1 0 + 18 38 1 0 + 18 39 1 0 + 19 40 1 0 + 19 41 1 0 + 20 42 1 0 + 20 43 1 0 + 21 44 1 0 + 23 45 1 0 + 24 46 1 0 + 24 47 1 0 +M END diff --git a/structures_3d/JVZFLXJZSIBFED-UHFFFAOYSA-N.xyz b/structures_3d/JVZFLXJZSIBFED-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..81df89c348f82482eb3599b1268c7852ae7c750f --- /dev/null +++ b/structures_3d/JVZFLXJZSIBFED-UHFFFAOYSA-N.xyz @@ -0,0 +1,49 @@ +47 + +N -2.519536 -3.274167 2.800336 +C -3.142463 -3.274636 1.460907 +C -2.272875 -2.526323 0.445102 +O -2.357394 -2.712576 -0.764714 +N -1.434308 -1.597633 1.011679 +C -0.471047 -0.820214 0.252550 +C 0.856199 -0.797889 1.038927 +O 0.951468 -1.174859 2.207184 +N 1.928226 -0.294240 0.342433 +C 3.244521 -0.199465 0.940499 +C 4.170284 0.595262 0.020602 +O 3.850531 0.906375 -1.125870 +N 5.384128 0.919084 0.587393 +C 6.440186 1.515064 -0.219733 +C 7.382577 0.478838 -0.816965 +O 8.294946 0.707962 -1.595329 +O 7.186120 -0.777465 -0.358149 +C -0.968876 0.611786 0.005481 +C -2.263452 0.664103 -0.811388 +C -2.635003 2.100121 -1.179427 +N -3.881399 2.131231 -1.924108 +C -5.110778 2.030463 -1.372502 +N -5.453460 2.145336 -0.145475 +N -6.057052 1.805685 -2.303447 +H -1.667897 -3.836451 2.759736 +H -3.144439 -3.763258 3.441499 +H -4.115543 -2.777425 1.507000 +H -3.277848 -4.304939 1.119332 +H -1.357154 -1.628413 2.029445 +H -0.281674 -1.322136 -0.703730 +H 1.856128 -0.071720 -0.646228 +H 3.640401 -1.210891 1.073074 +H 3.163530 0.296302 1.912377 +H 5.688263 0.366035 1.381282 +H 7.022540 2.159090 0.445661 +H 6.004971 2.105458 -1.031612 +H 7.860543 -1.304271 -0.837735 +H -0.193629 1.182772 -0.520515 +H -1.127804 1.119461 0.965788 +H -2.148424 0.072413 -1.728161 +H -3.081435 0.209772 -0.240307 +H -1.848899 2.528939 -1.811731 +H -2.696405 2.734640 -0.287970 +H -3.822873 1.628673 -2.805359 +H -4.627446 2.325519 0.423208 +H -6.970119 1.872582 -1.863637 +H -5.996330 2.456003 -3.077400 diff --git a/structures_3d/JXLSDVPUYOTZDQ-UHFFFAOYSA-N.pdb b/structures_3d/JXLSDVPUYOTZDQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d9facc7248bd1e2db17679ff83449c227becfae --- /dev/null +++ b/structures_3d/JXLSDVPUYOTZDQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,184 @@ +HETATM 1 O1 UNL 1 -4.361 -0.506 -2.253 1.00 0.00 O +HETATM 2 C1 UNL 1 -3.062 -0.174 -2.396 1.00 0.00 C +HETATM 3 O2 UNL 1 -2.336 -0.823 -3.131 1.00 0.00 O +HETATM 4 C2 UNL 1 -2.664 1.043 -1.577 1.00 0.00 C +HETATM 5 O3 UNL 1 -2.411 0.844 -0.193 1.00 0.00 O +HETATM 6 C3 UNL 1 -3.543 0.659 0.555 1.00 0.00 C +HETATM 7 C4 UNL 1 -4.490 1.681 0.789 1.00 0.00 C +HETATM 8 C5 UNL 1 -4.390 3.129 0.335 1.00 0.00 C +HETATM 9 C6 UNL 1 -3.046 3.841 0.294 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.846 4.711 -0.793 1.00 0.00 C +HETATM 11 C8 UNL 1 -1.667 5.452 -0.909 1.00 0.00 C +HETATM 12 C9 UNL 1 -0.669 5.356 0.054 1.00 0.00 C +HETATM 13 C10 UNL 1 -0.828 4.481 1.139 1.00 0.00 C +HETATM 14 C11 UNL 1 -2.043 3.772 1.275 1.00 0.00 C +HETATM 15 O4 UNL 1 -2.163 3.008 2.403 1.00 0.00 O +HETATM 16 C12 UNL 1 0.311 4.307 2.140 1.00 0.00 C +HETATM 17 C13 UNL 1 1.670 4.108 1.487 1.00 0.00 C +HETATM 18 C14 UNL 1 2.688 5.033 1.759 1.00 0.00 C +HETATM 19 C15 UNL 1 3.931 4.924 1.130 1.00 0.00 C +HETATM 20 C16 UNL 1 4.182 3.909 0.210 1.00 0.00 C +HETATM 21 C17 UNL 1 3.178 2.980 -0.093 1.00 0.00 C +HETATM 22 C18 UNL 1 1.946 3.066 0.583 1.00 0.00 C +HETATM 23 O5 UNL 1 1.026 2.082 0.304 1.00 0.00 O +HETATM 24 C19 UNL 1 3.407 1.972 -1.197 1.00 0.00 C +HETATM 25 C20 UNL 1 4.239 0.759 -0.847 1.00 0.00 C +HETATM 26 C21 UNL 1 5.455 0.567 -1.520 1.00 0.00 C +HETATM 27 C22 UNL 1 6.178 -0.618 -1.354 1.00 0.00 C +HETATM 28 C23 UNL 1 5.709 -1.639 -0.529 1.00 0.00 C +HETATM 29 C24 UNL 1 4.512 -1.463 0.179 1.00 0.00 C +HETATM 30 C25 UNL 1 3.982 -2.585 1.050 1.00 0.00 C +HETATM 31 C26 UNL 1 3.081 -3.652 0.439 1.00 0.00 C +HETATM 32 C27 UNL 1 2.191 -3.453 -0.634 1.00 0.00 C +HETATM 33 C28 UNL 1 1.263 -4.442 -1.049 1.00 0.00 C +HETATM 34 C29 UNL 1 0.206 -4.189 -2.116 1.00 0.00 C +HETATM 35 C30 UNL 1 -1.150 -3.872 -1.507 1.00 0.00 C +HETATM 36 C31 UNL 1 -1.343 -2.736 -0.698 1.00 0.00 C +HETATM 37 C32 UNL 1 -2.486 -2.584 0.106 1.00 0.00 C +HETATM 38 C33 UNL 1 -2.551 -1.596 1.246 1.00 0.00 C +HETATM 39 C34 UNL 1 -3.669 -0.581 1.219 1.00 0.00 C +HETATM 40 C35 UNL 1 -4.837 -0.868 1.953 1.00 0.00 C +HETATM 41 C36 UNL 1 -5.839 0.085 2.059 1.00 0.00 C +HETATM 42 C37 UNL 1 -5.662 1.353 1.506 1.00 0.00 C +HETATM 43 S1 UNL 1 -7.314 -0.261 2.972 1.00 0.00 S +HETATM 44 O6 UNL 1 -7.709 0.948 3.659 1.00 0.00 O +HETATM 45 O7 UNL 1 -7.139 -1.509 3.683 1.00 0.00 O +HETATM 46 O8 UNL 1 -8.409 -0.566 1.830 1.00 0.00 O +HETATM 47 C38 UNL 1 -3.523 -3.524 -0.048 1.00 0.00 C +HETATM 48 C39 UNL 1 -3.392 -4.591 -0.942 1.00 0.00 C +HETATM 49 C40 UNL 1 -2.203 -4.788 -1.639 1.00 0.00 C +HETATM 50 S2 UNL 1 -4.693 -5.784 -1.091 1.00 0.00 S +HETATM 51 O9 UNL 1 -5.611 -5.623 0.018 1.00 0.00 O +HETATM 52 O10 UNL 1 -4.105 -7.068 -1.394 1.00 0.00 O +HETATM 53 O11 UNL 1 -5.481 -5.336 -2.424 1.00 0.00 O +HETATM 54 O12 UNL 1 -0.358 -1.777 -0.728 1.00 0.00 O +HETATM 55 C41 UNL 1 1.234 -5.654 -0.351 1.00 0.00 C +HETATM 56 C42 UNL 1 2.097 -5.864 0.724 1.00 0.00 C +HETATM 57 C43 UNL 1 3.015 -4.885 1.116 1.00 0.00 C +HETATM 58 S3 UNL 1 1.957 -7.374 1.647 1.00 0.00 S +HETATM 59 O13 UNL 1 0.638 -7.397 2.243 1.00 0.00 O +HETATM 60 O14 UNL 1 3.159 -7.551 2.436 1.00 0.00 O +HETATM 61 O15 UNL 1 2.015 -8.529 0.520 1.00 0.00 O +HETATM 62 O16 UNL 1 2.215 -2.248 -1.283 1.00 0.00 O +HETATM 63 C44 UNL 1 3.811 -0.248 0.035 1.00 0.00 C +HETATM 64 O17 UNL 1 2.663 -0.110 0.777 1.00 0.00 O +HETATM 65 S4 UNL 1 7.710 -0.806 -2.227 1.00 0.00 S +HETATM 66 O18 UNL 1 8.403 -1.975 -1.735 1.00 0.00 O +HETATM 67 O19 UNL 1 7.448 -0.602 -3.636 1.00 0.00 O +HETATM 68 O20 UNL 1 8.596 0.447 -1.724 1.00 0.00 O +HETATM 69 S5 UNL 1 5.209 6.107 1.466 1.00 0.00 S +HETATM 70 O21 UNL 1 5.643 6.654 0.200 1.00 0.00 O +HETATM 71 O22 UNL 1 4.771 6.952 2.558 1.00 0.00 O +HETATM 72 O23 UNL 1 6.411 5.223 2.077 1.00 0.00 O +HETATM 73 S6 UNL 1 -1.408 6.488 -2.322 1.00 0.00 S +HETATM 74 O24 UNL 1 -0.420 5.840 -3.146 1.00 0.00 O +HETATM 75 O25 UNL 1 -2.710 6.832 -2.871 1.00 0.00 O +HETATM 76 O26 UNL 1 -0.792 7.856 -1.738 1.00 0.00 O +HETATM 77 H1 UNL 1 -4.465 -1.314 -2.801 1.00 0.00 H +HETATM 78 H2 UNL 1 -1.729 1.417 -2.012 1.00 0.00 H +HETATM 79 H3 UNL 1 -3.399 1.835 -1.771 1.00 0.00 H +HETATM 80 H4 UNL 1 -5.027 3.752 0.979 1.00 0.00 H +HETATM 81 H5 UNL 1 -4.859 3.165 -0.664 1.00 0.00 H +HETATM 82 H6 UNL 1 -3.607 4.810 -1.566 1.00 0.00 H +HETATM 83 H7 UNL 1 0.252 5.925 -0.067 1.00 0.00 H +HETATM 84 H8 UNL 1 -3.033 2.578 2.433 1.00 0.00 H +HETATM 85 H9 UNL 1 0.145 3.448 2.801 1.00 0.00 H +HETATM 86 H10 UNL 1 0.318 5.195 2.790 1.00 0.00 H +HETATM 87 H11 UNL 1 2.507 5.847 2.465 1.00 0.00 H +HETATM 88 H12 UNL 1 5.142 3.860 -0.302 1.00 0.00 H +HETATM 89 H13 UNL 1 0.230 2.198 0.866 1.00 0.00 H +HETATM 90 H14 UNL 1 2.458 1.626 -1.623 1.00 0.00 H +HETATM 91 H15 UNL 1 3.873 2.510 -2.035 1.00 0.00 H +HETATM 92 H16 UNL 1 5.825 1.320 -2.214 1.00 0.00 H +HETATM 93 H17 UNL 1 6.259 -2.578 -0.440 1.00 0.00 H +HETATM 94 H18 UNL 1 4.861 -3.085 1.482 1.00 0.00 H +HETATM 95 H19 UNL 1 3.455 -2.157 1.914 1.00 0.00 H +HETATM 96 H20 UNL 1 0.498 -3.395 -2.812 1.00 0.00 H +HETATM 97 H21 UNL 1 0.138 -5.088 -2.744 1.00 0.00 H +HETATM 98 H22 UNL 1 -2.621 -2.185 2.170 1.00 0.00 H +HETATM 99 H23 UNL 1 -1.599 -1.065 1.387 1.00 0.00 H +HETATM 100 H24 UNL 1 -4.944 -1.833 2.453 1.00 0.00 H +HETATM 101 H25 UNL 1 -6.444 2.103 1.652 1.00 0.00 H +HETATM 102 H26 UNL 1 -8.941 -1.336 2.123 1.00 0.00 H +HETATM 103 H27 UNL 1 -4.422 -3.444 0.562 1.00 0.00 H +HETATM 104 H28 UNL 1 -2.077 -5.668 -2.270 1.00 0.00 H +HETATM 105 H29 UNL 1 -5.903 -6.138 -2.800 1.00 0.00 H +HETATM 106 H30 UNL 1 -0.669 -0.962 -0.308 1.00 0.00 H +HETATM 107 H31 UNL 1 0.504 -6.420 -0.613 1.00 0.00 H +HETATM 108 H32 UNL 1 3.649 -5.055 1.983 1.00 0.00 H +HETATM 109 H33 UNL 1 2.601 -9.240 0.862 1.00 0.00 H +HETATM 110 H34 UNL 1 1.296 -2.047 -1.569 1.00 0.00 H +HETATM 111 H35 UNL 1 2.109 0.586 0.375 1.00 0.00 H +HETATM 112 H36 UNL 1 9.513 0.126 -1.604 1.00 0.00 H +HETATM 113 H37 UNL 1 6.524 5.487 3.016 1.00 0.00 H +HETATM 114 H38 UNL 1 -1.245 8.605 -2.183 1.00 0.00 H +CONECT 1 2 77 +CONECT 2 3 3 4 +CONECT 4 5 78 79 +CONECT 5 6 +CONECT 6 7 39 39 +CONECT 7 8 42 42 +CONECT 8 9 80 81 +CONECT 9 10 14 14 +CONECT 10 11 11 82 +CONECT 11 12 73 +CONECT 12 13 13 83 +CONECT 13 14 16 +CONECT 14 15 +CONECT 15 84 +CONECT 16 17 85 86 +CONECT 17 18 22 22 +CONECT 18 19 19 87 +CONECT 19 20 69 +CONECT 20 21 21 88 +CONECT 21 22 24 +CONECT 22 23 +CONECT 23 89 +CONECT 24 25 90 91 +CONECT 25 26 26 63 +CONECT 26 27 92 +CONECT 27 28 28 65 +CONECT 28 29 93 +CONECT 29 30 63 63 +CONECT 30 31 94 95 +CONECT 31 32 57 57 +CONECT 32 33 33 62 +CONECT 33 34 55 +CONECT 34 35 96 97 +CONECT 35 36 49 49 +CONECT 36 37 37 54 +CONECT 37 38 47 +CONECT 38 39 98 99 +CONECT 39 40 +CONECT 40 41 41 100 +CONECT 41 42 43 +CONECT 42 101 +CONECT 43 44 44 45 45 +CONECT 43 46 +CONECT 46 102 +CONECT 47 48 48 103 +CONECT 48 49 50 +CONECT 49 104 +CONECT 50 51 51 52 52 +CONECT 50 53 +CONECT 53 105 +CONECT 54 106 +CONECT 55 56 56 107 +CONECT 56 57 58 +CONECT 57 108 +CONECT 58 59 59 60 60 +CONECT 58 61 +CONECT 61 109 +CONECT 62 110 +CONECT 63 64 +CONECT 64 111 +CONECT 65 66 66 67 67 +CONECT 65 68 +CONECT 68 112 +CONECT 69 70 70 71 71 +CONECT 69 72 +CONECT 72 113 +CONECT 73 74 74 75 75 +CONECT 73 76 +CONECT 76 114 +END diff --git a/structures_3d/JXLSDVPUYOTZDQ-UHFFFAOYSA-N.sdf b/structures_3d/JXLSDVPUYOTZDQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d9183c6b70dfb74feb8314c72388fd65dc2c1350 --- /dev/null +++ b/structures_3d/JXLSDVPUYOTZDQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,239 @@ + + RDKit 3D + +114120 0 0 0 0 0 0 0 0999 V2000 + -4.3615 -0.5057 -2.2534 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0624 -0.1740 -2.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3363 -0.8230 -3.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6640 1.0433 -1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4111 0.8437 -0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5431 0.6591 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4903 1.6814 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3896 3.1288 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0460 3.8410 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8462 4.7112 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6675 5.4518 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6687 5.3555 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8277 4.4806 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0426 3.7724 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1626 3.0078 2.4029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3108 4.3067 2.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6700 4.1078 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6877 5.0330 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9305 4.9239 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1817 3.9086 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1776 2.9800 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9459 3.0661 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0261 2.0821 0.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4066 1.9715 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2393 0.7594 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4549 0.5672 -1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1780 -0.6182 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7094 -1.6389 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5124 -1.4630 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9825 -2.5848 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0811 -3.6525 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1912 -3.4532 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2631 -4.4418 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2064 -4.1890 -2.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1499 -3.8725 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3426 -2.7360 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4860 -2.5845 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5509 -1.5956 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6686 -0.5810 1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8368 -0.8676 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8391 0.0851 2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6619 1.3532 1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3137 -0.2608 2.9724 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7087 0.9483 3.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1394 -1.5088 3.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4086 -0.5663 1.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5227 -3.5241 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3918 -4.5913 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2027 -4.7884 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6935 -5.7842 -1.0915 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6107 -5.6228 0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1049 -7.0683 -1.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4815 -5.3356 -2.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3585 -1.7774 -0.7279 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2337 -5.6541 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0975 -5.8635 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0147 -4.8849 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9565 -7.3745 1.6474 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6378 -7.3971 2.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1593 -7.5513 2.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0155 -8.5295 0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2155 -2.2476 -1.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8106 -0.2484 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6634 -0.1099 0.7767 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7099 -0.8057 -2.2274 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4031 -1.9755 -1.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4484 -0.6025 -3.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5958 0.4470 -1.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2089 6.1075 1.4660 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6425 6.6544 0.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7705 6.9517 2.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4111 5.2234 2.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4080 6.4882 -2.3219 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4201 5.8400 -3.1462 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7098 6.8318 -2.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7923 7.8557 -1.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4651 -1.3145 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7293 1.4171 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3995 1.8351 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0268 3.7523 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8591 3.1649 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6075 4.8098 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2516 5.9254 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0326 2.5778 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1447 3.4481 2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3183 5.1946 2.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5074 5.8471 2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1425 3.8604 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2302 2.1976 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4577 1.6263 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8728 2.5097 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8251 1.3205 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2592 -2.5784 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8608 -3.0852 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4553 -2.1565 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4975 -3.3948 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1385 -5.0882 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6207 -2.1853 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5992 -1.0646 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9440 -1.8326 2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4439 2.1030 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9413 -1.3358 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4220 -3.4436 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0772 -5.6680 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9033 -6.1377 -2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6694 -0.9621 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5043 -6.4198 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6486 -5.0554 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6008 -9.2397 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2960 -2.0472 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1090 0.5863 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5131 0.1261 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5243 5.4870 3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2447 8.6047 -2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 21 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 41 43 1 0 + 43 44 2 0 + 43 45 2 0 + 43 46 1 0 + 37 47 1 0 + 47 48 2 0 + 48 49 1 0 + 48 50 1 0 + 50 51 2 0 + 50 52 2 0 + 50 53 1 0 + 36 54 1 0 + 33 55 1 0 + 55 56 2 0 + 56 57 1 0 + 56 58 1 0 + 58 59 2 0 + 58 60 2 0 + 58 61 1 0 + 32 62 1 0 + 29 63 2 0 + 63 64 1 0 + 27 65 1 0 + 65 66 2 0 + 65 67 2 0 + 65 68 1 0 + 19 69 1 0 + 69 70 2 0 + 69 71 2 0 + 69 72 1 0 + 11 73 1 0 + 73 74 2 0 + 73 75 2 0 + 73 76 1 0 + 39 6 2 0 + 42 7 2 0 + 14 9 2 0 + 22 17 2 0 + 63 25 1 0 + 57 31 2 0 + 49 35 2 0 + 1 77 1 0 + 4 78 1 0 + 4 79 1 0 + 8 80 1 0 + 8 81 1 0 + 10 82 1 0 + 12 83 1 0 + 15 84 1 0 + 16 85 1 0 + 16 86 1 0 + 18 87 1 0 + 20 88 1 0 + 23 89 1 0 + 24 90 1 0 + 24 91 1 0 + 26 92 1 0 + 28 93 1 0 + 30 94 1 0 + 30 95 1 0 + 34 96 1 0 + 34 97 1 0 + 38 98 1 0 + 38 99 1 0 + 40100 1 0 + 42101 1 0 + 46102 1 0 + 47103 1 0 + 49104 1 0 + 53105 1 0 + 54106 1 0 + 55107 1 0 + 57108 1 0 + 61109 1 0 + 62110 1 0 + 64111 1 0 + 68112 1 0 + 72113 1 0 + 76114 1 0 +M END diff --git a/structures_3d/JXLSDVPUYOTZDQ-UHFFFAOYSA-N.xyz b/structures_3d/JXLSDVPUYOTZDQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9527e01c741d7a23e789d452caa947470fb6d550 --- /dev/null +++ b/structures_3d/JXLSDVPUYOTZDQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,116 @@ +114 + +O -4.361471 -0.505738 -2.253380 +C -3.062441 -0.173972 -2.395651 +O -2.336303 -0.823050 -3.130639 +C -2.664017 1.043282 -1.577440 +O -2.411119 0.843723 -0.193175 +C -3.543096 0.659050 0.555310 +C -4.490283 1.681380 0.788646 +C -4.389609 3.128796 0.334683 +C -3.045961 3.840997 0.294402 +C -2.846180 4.711203 -0.792985 +C -1.667482 5.451798 -0.908833 +C -0.668687 5.355509 0.053540 +C -0.827743 4.480569 1.139428 +C -2.042648 3.772445 1.274714 +O -2.162585 3.007783 2.402923 +C 0.310791 4.306747 2.140346 +C 1.669967 4.107777 1.487193 +C 2.687658 5.032999 1.759478 +C 3.930542 4.923940 1.130431 +C 4.181697 3.908610 0.209702 +C 3.177596 2.980036 -0.092616 +C 1.945946 3.066111 0.583381 +O 1.026082 2.082139 0.303725 +C 3.406629 1.971549 -1.197037 +C 4.239302 0.759388 -0.847475 +C 5.454876 0.567197 -1.520145 +C 6.177972 -0.618232 -1.354014 +C 5.709432 -1.638936 -0.528990 +C 4.512403 -1.462998 0.179300 +C 3.982460 -2.584823 1.050254 +C 3.081146 -3.652492 0.438675 +C 2.191212 -3.453210 -0.633512 +C 1.263102 -4.441778 -1.049038 +C 0.206384 -4.188983 -2.116171 +C -1.149877 -3.872489 -1.507194 +C -1.342605 -2.735977 -0.698052 +C -2.485964 -2.584470 0.106242 +C -2.550917 -1.595595 1.246287 +C -3.668614 -0.580971 1.218566 +C -4.836838 -0.867560 1.953384 +C -5.839085 0.085081 2.059373 +C -5.661890 1.353203 1.506277 +S -7.313698 -0.260765 2.972427 +O -7.708682 0.948254 3.658982 +O -7.139386 -1.508771 3.682671 +O -8.408556 -0.566307 1.830154 +C -3.522672 -3.524113 -0.048136 +C -3.391846 -4.591267 -0.941929 +C -2.202654 -4.788435 -1.638930 +S -4.693482 -5.784172 -1.091475 +O -5.610699 -5.622785 0.017578 +O -4.104916 -7.068349 -1.394467 +O -5.481458 -5.335626 -2.424243 +O -0.358483 -1.777388 -0.727939 +C 1.233742 -5.654058 -0.350920 +C 2.097492 -5.863507 0.723812 +C 3.014657 -4.884943 1.115660 +S 1.956512 -7.374500 1.647415 +O 0.637767 -7.397058 2.243456 +O 3.159300 -7.551270 2.436416 +O 2.015485 -8.529494 0.520027 +O 2.215471 -2.247555 -1.282977 +C 3.810615 -0.248439 0.034547 +O 2.663354 -0.109851 0.776742 +S 7.709925 -0.805656 -2.227358 +O 8.403075 -1.975498 -1.734530 +O 7.448398 -0.602488 -3.635587 +O 8.595833 0.447026 -1.724439 +S 5.208894 6.107468 1.466004 +O 5.642518 6.654357 0.200149 +O 4.770511 6.951743 2.558295 +O 6.411078 5.223357 2.077029 +S -1.407963 6.488164 -2.321926 +O -0.420100 5.840037 -3.146169 +O -2.709772 6.831835 -2.870682 +O -0.792325 7.855679 -1.738183 +H -4.465071 -1.314495 -2.800531 +H -1.729261 1.417093 -2.012124 +H -3.399453 1.835074 -1.770874 +H -5.026759 3.752306 0.978958 +H -4.859051 3.164905 -0.663887 +H -3.607499 4.809815 -1.566162 +H 0.251584 5.925411 -0.067259 +H -3.032639 2.577815 2.433262 +H 0.144714 3.448135 2.801407 +H 0.318299 5.194590 2.790112 +H 2.507394 5.847094 2.464667 +H 5.142456 3.860441 -0.301515 +H 0.230224 2.197593 0.866381 +H 2.457678 1.626270 -1.623040 +H 3.872817 2.509672 -2.034811 +H 5.825072 1.320496 -2.213935 +H 6.259156 -2.578383 -0.440468 +H 4.860797 -3.085178 1.481963 +H 3.455336 -2.156500 1.914210 +H 0.497537 -3.394845 -2.811691 +H 0.138472 -5.088229 -2.743822 +H -2.620668 -2.185280 2.170123 +H -1.599194 -1.064578 1.387409 +H -4.944042 -1.832614 2.453128 +H -6.443854 2.103033 1.652289 +H -8.941257 -1.335768 2.123182 +H -4.421959 -3.443646 0.561882 +H -2.077177 -5.668025 -2.270473 +H -5.903267 -6.137701 -2.799964 +H -0.669429 -0.962140 -0.307535 +H 0.504291 -6.419777 -0.612677 +H 3.648620 -5.055432 1.983271 +H 2.600763 -9.239737 0.862280 +H 1.295953 -2.047183 -1.568987 +H 2.109016 0.586268 0.375197 +H 9.513130 0.126086 -1.604240 +H 6.524258 5.487004 3.015750 +H -1.244710 8.604746 -2.182866 diff --git a/structures_3d/JYDWOQDVWXCQOB-UHFFFAOYSA-N.pdb b/structures_3d/JYDWOQDVWXCQOB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ba339243662194b79a3adf4421847a6900103835 --- /dev/null +++ b/structures_3d/JYDWOQDVWXCQOB-UHFFFAOYSA-N.pdb @@ -0,0 +1,66 @@ +HETATM 1 N1 UNL 1 -5.356 3.093 0.298 1.00 0.00 N +HETATM 2 C1 UNL 1 -4.627 2.568 -0.850 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.874 1.312 -0.495 1.00 0.00 C +HETATM 4 C3 UNL 1 -4.269 0.070 -1.006 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.563 -1.090 -0.675 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.453 -1.031 0.177 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.062 0.210 0.693 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.767 1.369 0.362 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.683 -2.286 0.516 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.725 -2.726 -0.604 1.00 0.00 C +HETATM 11 C10 UNL 1 0.425 -1.728 -0.868 1.00 0.00 C +HETATM 12 O1 UNL 1 0.766 -1.413 -2.006 1.00 0.00 O +HETATM 13 N2 UNL 1 1.111 -1.313 0.258 1.00 0.00 N +HETATM 14 C11 UNL 1 2.374 -0.574 0.125 1.00 0.00 C +HETATM 15 C12 UNL 1 3.471 -1.629 -0.035 1.00 0.00 C +HETATM 16 O2 UNL 1 3.448 -2.761 0.432 1.00 0.00 O +HETATM 17 O3 UNL 1 4.542 -1.197 -0.725 1.00 0.00 O +HETATM 18 C13 UNL 1 2.609 0.265 1.387 1.00 0.00 C +HETATM 19 C14 UNL 1 3.804 1.217 1.323 1.00 0.00 C +HETATM 20 S1 UNL 1 3.549 2.554 0.117 1.00 0.00 S +HETATM 21 C15 UNL 1 5.143 3.390 0.294 1.00 0.00 C +HETATM 22 N3 UNL 1 -0.134 -4.052 -0.297 1.00 0.00 N +HETATM 23 H1 UNL 1 -5.978 2.366 0.649 1.00 0.00 H +HETATM 24 H2 UNL 1 -5.950 3.860 -0.009 1.00 0.00 H +HETATM 25 H3 UNL 1 -3.921 3.322 -1.217 1.00 0.00 H +HETATM 26 H4 UNL 1 -5.331 2.371 -1.667 1.00 0.00 H +HETATM 27 H5 UNL 1 -5.127 -0.005 -1.669 1.00 0.00 H +HETATM 28 H6 UNL 1 -3.887 -2.043 -1.089 1.00 0.00 H +HETATM 29 H7 UNL 1 -1.204 0.290 1.356 1.00 0.00 H +HETATM 30 H8 UNL 1 -2.453 2.325 0.776 1.00 0.00 H +HETATM 31 H9 UNL 1 -2.411 -3.085 0.712 1.00 0.00 H +HETATM 32 H10 UNL 1 -1.151 -2.144 1.466 1.00 0.00 H +HETATM 33 H11 UNL 1 -1.289 -2.822 -1.540 1.00 0.00 H +HETATM 34 H12 UNL 1 1.030 -1.908 1.073 1.00 0.00 H +HETATM 35 H13 UNL 1 2.323 0.035 -0.782 1.00 0.00 H +HETATM 36 H14 UNL 1 5.124 -1.983 -0.799 1.00 0.00 H +HETATM 37 H15 UNL 1 2.763 -0.410 2.241 1.00 0.00 H +HETATM 38 H16 UNL 1 1.701 0.836 1.623 1.00 0.00 H +HETATM 39 H17 UNL 1 3.939 1.676 2.308 1.00 0.00 H +HETATM 40 H18 UNL 1 4.724 0.676 1.083 1.00 0.00 H +HETATM 41 H19 UNL 1 5.959 2.714 0.025 1.00 0.00 H +HETATM 42 H20 UNL 1 5.277 3.741 1.320 1.00 0.00 H +HETATM 43 H21 UNL 1 5.173 4.254 -0.375 1.00 0.00 H +HETATM 44 H22 UNL 1 0.565 -3.965 0.440 1.00 0.00 H +HETATM 45 H23 UNL 1 0.393 -4.353 -1.121 1.00 0.00 H +CONECT 1 2 23 24 +CONECT 2 3 25 26 +CONECT 3 4 8 8 +CONECT 4 5 5 27 +CONECT 5 6 28 +CONECT 6 7 7 9 +CONECT 7 8 29 +CONECT 8 30 +CONECT 9 10 31 32 +CONECT 10 11 22 33 +CONECT 11 12 12 13 +CONECT 13 14 34 +CONECT 14 15 18 35 +CONECT 15 16 16 17 +CONECT 17 36 +CONECT 18 19 37 38 +CONECT 19 20 39 40 +CONECT 20 21 +CONECT 21 41 42 43 +CONECT 22 44 45 +END diff --git a/structures_3d/JYDWOQDVWXCQOB-UHFFFAOYSA-N.sdf b/structures_3d/JYDWOQDVWXCQOB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..897e6ad32a174ae3143c0a0851f624351019a533 --- /dev/null +++ b/structures_3d/JYDWOQDVWXCQOB-UHFFFAOYSA-N.sdf @@ -0,0 +1,95 @@ + + RDKit 3D + + 45 45 0 0 0 0 0 0 0 0999 V2000 + -5.3565 3.0933 0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6267 2.5682 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8743 1.3125 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2685 0.0695 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5632 -1.0904 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4531 -1.0309 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0616 0.2100 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7666 1.3690 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6827 -2.2860 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7250 -2.7256 -0.6037 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4248 -1.7277 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7659 -1.4128 -2.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1112 -1.3129 0.2581 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3745 -0.5743 0.1253 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4709 -1.6290 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4481 -2.7605 0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5425 -1.1971 -0.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6086 0.2645 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8043 1.2168 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5491 2.5542 0.1171 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1432 3.3903 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1337 -4.0515 -0.2967 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9783 2.3664 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9505 3.8604 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9208 3.3222 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3306 2.3714 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1266 -0.0054 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8871 -2.0430 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2038 0.2903 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4528 2.3250 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4110 -3.0852 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1510 -2.1436 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2891 -2.8221 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0297 -1.9079 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3230 0.0349 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1236 -1.9827 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7634 -0.4100 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7006 0.8362 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9391 1.6765 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7235 0.6755 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9591 2.7144 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2775 3.7407 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1729 4.2543 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5651 -3.9647 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3929 -4.3529 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 14 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 10 22 1 0 + 8 3 2 0 + 1 23 1 0 + 1 24 1 0 + 2 25 1 0 + 2 26 1 0 + 4 27 1 0 + 5 28 1 0 + 7 29 1 0 + 8 30 1 0 + 9 31 1 0 + 9 32 1 0 + 10 33 1 6 + 13 34 1 0 + 14 35 1 6 + 17 36 1 0 + 18 37 1 0 + 18 38 1 0 + 19 39 1 0 + 19 40 1 0 + 21 41 1 0 + 21 42 1 0 + 21 43 1 0 + 22 44 1 0 + 22 45 1 0 +M END diff --git a/structures_3d/JYDWOQDVWXCQOB-UHFFFAOYSA-N.xyz b/structures_3d/JYDWOQDVWXCQOB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1b8530c7aaad1c891364f99b1840089baadbbdfd --- /dev/null +++ b/structures_3d/JYDWOQDVWXCQOB-UHFFFAOYSA-N.xyz @@ -0,0 +1,47 @@ +45 + +N -5.356476 3.093346 0.297648 +C -4.626690 2.568200 -0.850350 +C -3.874296 1.312495 -0.494622 +C -4.268516 0.069536 -1.005554 +C -3.563151 -1.090434 -0.674997 +C -2.453093 -1.030855 0.177201 +C -2.061602 0.209994 0.693426 +C -2.766568 1.368953 0.361585 +C -1.682698 -2.285974 0.516316 +C -0.725000 -2.725620 -0.603682 +C 0.424784 -1.727747 -0.868203 +O 0.765914 -1.412777 -2.005760 +N 1.111190 -1.312939 0.258099 +C 2.374451 -0.574322 0.125346 +C 3.470885 -1.628994 -0.034650 +O 3.448082 -2.760537 0.432024 +O 4.542498 -1.197144 -0.725302 +C 2.608617 0.264514 1.387046 +C 3.804305 1.216757 1.323406 +S 3.549099 2.554220 0.117053 +C 5.143155 3.390287 0.293709 +N -0.133673 -4.051540 -0.296732 +H -5.978278 2.366422 0.648525 +H -5.950455 3.860419 -0.008797 +H -3.920783 3.322160 -1.216903 +H -5.330633 2.371449 -1.667237 +H -5.126574 -0.005438 -1.669311 +H -3.887075 -2.043015 -1.089229 +H -1.203804 0.290306 1.356498 +H -2.452769 2.324983 0.776369 +H -2.411039 -3.085181 0.712350 +H -1.150961 -2.143632 1.465664 +H -1.289111 -2.822140 -1.539748 +H 1.029741 -1.907916 1.072729 +H 2.322969 0.034922 -0.781930 +H 5.123592 -1.982692 -0.799454 +H 2.763386 -0.409994 2.240584 +H 1.700600 0.836171 1.622865 +H 3.939058 1.676460 2.308476 +H 4.723531 0.675506 1.082869 +H 5.959096 2.714389 0.024986 +H 5.277457 3.740732 1.320315 +H 5.172865 4.254271 -0.375414 +H 0.565052 -3.964718 0.440300 +H 0.392918 -4.352887 -1.120721 diff --git a/structures_3d/JYGXADMDTFJGBT-VWUMJDOOSA-N.pdb b/structures_3d/JYGXADMDTFJGBT-VWUMJDOOSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2bd1bcf8a4938802208f70cbee1c14da8aadca28 --- /dev/null +++ b/structures_3d/JYGXADMDTFJGBT-VWUMJDOOSA-N.pdb @@ -0,0 +1,81 @@ +HETATM 1 C1 UNL 1 -3.173 1.649 -0.741 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.688 0.261 -0.236 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.424 -0.831 -1.069 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.907 -0.954 -0.743 1.00 0.00 C +HETATM 5 C5 UNL 1 -5.090 -1.201 0.732 1.00 0.00 C +HETATM 6 O1 UNL 1 -6.035 -1.851 1.175 1.00 0.00 O +HETATM 7 C6 UNL 1 -4.144 -0.554 1.672 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.083 0.151 1.238 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.254 0.931 2.228 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.758 0.735 2.024 1.00 0.00 C +HETATM 11 C10 UNL 1 -0.335 1.039 0.577 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.115 0.173 -0.456 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.523 -1.254 -0.554 1.00 0.00 C +HETATM 14 C13 UNL 1 0.990 -1.250 -0.813 1.00 0.00 C +HETATM 15 C14 UNL 1 1.842 -0.406 0.175 1.00 0.00 C +HETATM 16 C15 UNL 1 1.200 0.983 0.404 1.00 0.00 C +HETATM 17 C16 UNL 1 1.662 1.829 -0.805 1.00 0.00 C +HETATM 18 C17 UNL 1 2.878 1.133 -1.411 1.00 0.00 C +HETATM 19 C18 UNL 1 3.224 -0.026 -0.463 1.00 0.00 C +HETATM 20 C19 UNL 1 4.283 0.461 0.564 1.00 0.00 C +HETATM 21 O2 UNL 1 4.285 1.605 1.033 1.00 0.00 O +HETATM 22 C20 UNL 1 5.360 -0.532 0.995 1.00 0.00 C +HETATM 23 O3 UNL 1 6.169 -0.004 2.040 1.00 0.00 O +HETATM 24 O4 UNL 1 3.749 -1.114 -1.220 1.00 0.00 O +HETATM 25 C21 UNL 1 2.045 -1.202 1.477 1.00 0.00 C +HETATM 26 O5 UNL 1 -0.841 -2.028 0.590 1.00 0.00 O +HETATM 27 H1 UNL 1 -2.990 1.759 -1.816 1.00 0.00 H +HETATM 28 H2 UNL 1 -2.667 2.479 -0.239 1.00 0.00 H +HETATM 29 H3 UNL 1 -4.247 1.794 -0.575 1.00 0.00 H +HETATM 30 H4 UNL 1 -2.996 -1.819 -0.870 1.00 0.00 H +HETATM 31 H5 UNL 1 -3.296 -0.643 -2.142 1.00 0.00 H +HETATM 32 H6 UNL 1 -5.324 -1.806 -1.291 1.00 0.00 H +HETATM 33 H7 UNL 1 -5.470 -0.060 -1.028 1.00 0.00 H +HETATM 34 H8 UNL 1 -4.409 -0.632 2.720 1.00 0.00 H +HETATM 35 H9 UNL 1 -2.496 1.996 2.128 1.00 0.00 H +HETATM 36 H10 UNL 1 -2.506 0.657 3.260 1.00 0.00 H +HETATM 37 H11 UNL 1 -0.223 1.403 2.711 1.00 0.00 H +HETATM 38 H12 UNL 1 -0.494 -0.281 2.321 1.00 0.00 H +HETATM 39 H13 UNL 1 -0.614 2.088 0.405 1.00 0.00 H +HETATM 40 H14 UNL 1 -0.927 0.617 -1.445 1.00 0.00 H +HETATM 41 H15 UNL 1 -0.970 -1.766 -1.414 1.00 0.00 H +HETATM 42 H16 UNL 1 1.357 -2.285 -0.810 1.00 0.00 H +HETATM 43 H17 UNL 1 1.133 -0.883 -1.837 1.00 0.00 H +HETATM 44 H18 UNL 1 1.653 1.441 1.295 1.00 0.00 H +HETATM 45 H19 UNL 1 1.919 2.843 -0.474 1.00 0.00 H +HETATM 46 H20 UNL 1 0.885 1.938 -1.568 1.00 0.00 H +HETATM 47 H21 UNL 1 3.709 1.836 -1.541 1.00 0.00 H +HETATM 48 H22 UNL 1 2.635 0.766 -2.416 1.00 0.00 H +HETATM 49 H23 UNL 1 6.009 -0.744 0.141 1.00 0.00 H +HETATM 50 H24 UNL 1 4.904 -1.455 1.354 1.00 0.00 H +HETATM 51 H25 UNL 1 5.942 0.946 2.111 1.00 0.00 H +HETATM 52 H26 UNL 1 4.351 -0.756 -1.897 1.00 0.00 H +HETATM 53 H27 UNL 1 1.113 -1.554 1.917 1.00 0.00 H +HETATM 54 H28 UNL 1 2.654 -2.094 1.293 1.00 0.00 H +HETATM 55 H29 UNL 1 2.545 -0.604 2.247 1.00 0.00 H +HETATM 56 H30 UNL 1 -0.497 -2.927 0.451 1.00 0.00 H +CONECT 1 2 27 28 29 +CONECT 2 3 8 12 +CONECT 3 4 30 31 +CONECT 4 5 32 33 +CONECT 5 6 6 7 +CONECT 7 8 8 34 +CONECT 8 9 +CONECT 9 10 35 36 +CONECT 10 11 37 38 +CONECT 11 12 16 39 +CONECT 12 13 40 +CONECT 13 14 26 41 +CONECT 14 15 42 43 +CONECT 15 16 19 25 +CONECT 16 17 44 +CONECT 17 18 45 46 +CONECT 18 19 47 48 +CONECT 19 20 24 +CONECT 20 21 21 22 +CONECT 22 23 49 50 +CONECT 23 51 +CONECT 24 52 +CONECT 25 53 54 55 +CONECT 26 56 +END diff --git a/structures_3d/JYGXADMDTFJGBT-VWUMJDOOSA-N.sdf b/structures_3d/JYGXADMDTFJGBT-VWUMJDOOSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bd9e815a0b667eabb32c4d3c6a4918e2f62d3709 --- /dev/null +++ b/structures_3d/JYGXADMDTFJGBT-VWUMJDOOSA-N.sdf @@ -0,0 +1,120 @@ + + RDKit 3D + + 56 59 0 0 0 0 0 0 0 0999 V2000 + -3.1735 1.6489 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6879 0.2615 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4242 -0.8306 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9067 -0.9539 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0901 -1.2015 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0351 -1.8507 1.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1440 -0.5542 1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0831 0.1514 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2535 0.9310 2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7580 0.7347 2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3355 1.0389 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1155 0.1734 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5228 -1.2544 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9897 -1.2503 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8416 -0.4056 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2003 0.9831 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6617 1.8295 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8782 1.1330 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2243 -0.0259 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2831 0.4614 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2849 1.6052 1.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3601 -0.5315 0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1687 -0.0037 2.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7486 -1.1135 -1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0455 -1.2022 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8411 -2.0275 0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9896 1.7588 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6673 2.4790 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2466 1.7942 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9960 -1.8191 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2959 -0.6426 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3238 -1.8062 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4696 -0.0603 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4087 -0.6321 2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4957 1.9965 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5058 0.6566 3.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2234 1.4028 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4942 -0.2811 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6143 2.0879 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9268 0.6172 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9703 -1.7661 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3575 -2.2850 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1326 -0.8825 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6534 1.4413 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9192 2.8426 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8848 1.9381 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7093 1.8357 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6351 0.7660 -2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0088 -0.7444 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9040 -1.4551 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9416 0.9463 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3512 -0.7561 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1131 -1.5536 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6543 -2.0943 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5448 -0.6043 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4972 -2.9269 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 19 24 1 0 + 15 25 1 0 + 13 26 1 0 + 8 2 1 0 + 12 2 1 0 + 16 11 1 0 + 19 15 1 0 + 1 27 1 0 + 1 28 1 0 + 1 29 1 0 + 3 30 1 0 + 3 31 1 0 + 4 32 1 0 + 4 33 1 0 + 7 34 1 0 + 9 35 1 0 + 9 36 1 0 + 10 37 1 0 + 10 38 1 0 + 11 39 1 0 + 12 40 1 0 + 13 41 1 0 + 14 42 1 0 + 14 43 1 0 + 16 44 1 0 + 17 45 1 0 + 17 46 1 0 + 18 47 1 0 + 18 48 1 0 + 22 49 1 0 + 22 50 1 0 + 23 51 1 0 + 24 52 1 0 + 25 53 1 0 + 25 54 1 0 + 25 55 1 0 + 26 56 1 0 +M END diff --git a/structures_3d/JYGXADMDTFJGBT-VWUMJDOOSA-N.xyz b/structures_3d/JYGXADMDTFJGBT-VWUMJDOOSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2e6b706d1b5f5545933da91825220bd7c7f75351 --- /dev/null +++ b/structures_3d/JYGXADMDTFJGBT-VWUMJDOOSA-N.xyz @@ -0,0 +1,58 @@ +56 + +C -3.173468 1.648856 -0.741257 +C -2.687905 0.261479 -0.235778 +C -3.424169 -0.830628 -1.069107 +C -4.906651 -0.953897 -0.743313 +C -5.090131 -1.201484 0.732346 +O -6.035117 -1.850705 1.174794 +C -4.143966 -0.554176 1.671734 +C -3.083140 0.151362 1.238330 +C -2.253537 0.931050 2.228036 +C -0.758042 0.734737 2.024035 +C -0.335468 1.038888 0.577178 +C -1.115463 0.173416 -0.456079 +C -0.522818 -1.254360 -0.554137 +C 0.989698 -1.250324 -0.813032 +C 1.841564 -0.405611 0.175306 +C 1.200315 0.983115 0.404406 +C 1.661723 1.829485 -0.804741 +C 2.878209 1.132951 -1.411287 +C 3.224258 -0.025894 -0.463166 +C 4.283114 0.461377 0.564321 +O 4.284867 1.605249 1.032700 +C 5.360063 -0.531548 0.994630 +O 6.168705 -0.003734 2.039723 +O 3.748551 -1.113533 -1.219903 +C 2.045499 -1.202163 1.476888 +O -0.841062 -2.027521 0.590458 +H -2.989609 1.758846 -1.816288 +H -2.667315 2.479049 -0.239088 +H -4.246648 1.794208 -0.575155 +H -2.995953 -1.819061 -0.870192 +H -3.295906 -0.642568 -2.142126 +H -5.323820 -1.806196 -1.291350 +H -5.469643 -0.060286 -1.027631 +H -4.408694 -0.632074 2.720415 +H -2.495744 1.996484 2.128062 +H -2.505826 0.656646 3.259892 +H -0.223399 1.402763 2.710917 +H -0.494211 -0.281067 2.321206 +H -0.614255 2.087855 0.404886 +H -0.926751 0.617240 -1.444696 +H -0.970339 -1.766085 -1.413768 +H 1.357455 -2.285048 -0.809968 +H 1.132589 -0.882510 -1.836672 +H 1.653388 1.441311 1.294763 +H 1.919206 2.842570 -0.474291 +H 0.884801 1.938067 -1.568416 +H 3.709269 1.835692 -1.541454 +H 2.635056 0.766024 -2.416168 +H 6.008850 -0.744355 0.141056 +H 4.903977 -1.455119 1.354135 +H 5.941641 0.946326 2.110838 +H 4.351232 -0.756072 -1.897252 +H 1.113137 -1.553577 1.916849 +H 2.654271 -2.094304 1.292847 +H 2.544764 -0.604277 2.246545 +H -0.497151 -2.926865 0.450920 diff --git a/structures_3d/JYMNQRQQBJIMCV-UHFFFAOYSA-N.pdb b/structures_3d/JYMNQRQQBJIMCV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..32a661c098a417da387b8bede5605f60c43f7d3e --- /dev/null +++ b/structures_3d/JYMNQRQQBJIMCV-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 -2.547 -0.695 -0.396 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.556 0.380 -0.433 1.00 0.00 N +HETATM 3 C2 UNL 1 -2.036 1.694 -0.006 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.202 0.066 -0.281 1.00 0.00 C +HETATM 5 C4 UNL 1 0.280 -1.250 -0.410 1.00 0.00 C +HETATM 6 C5 UNL 1 1.639 -1.570 -0.277 1.00 0.00 C +HETATM 7 C6 UNL 1 2.572 -0.570 -0.018 1.00 0.00 C +HETATM 8 C7 UNL 1 2.134 0.747 0.101 1.00 0.00 C +HETATM 9 C8 UNL 1 0.772 1.052 -0.035 1.00 0.00 C +HETATM 10 C9 UNL 1 3.962 -0.889 0.119 1.00 0.00 C +HETATM 11 N2 UNL 1 5.088 -1.148 0.231 1.00 0.00 N +HETATM 12 H1 UNL 1 -2.513 -1.228 0.561 1.00 0.00 H +HETATM 13 H2 UNL 1 -2.394 -1.403 -1.218 1.00 0.00 H +HETATM 14 H3 UNL 1 -3.563 -0.305 -0.521 1.00 0.00 H +HETATM 15 H4 UNL 1 -1.561 2.496 -0.582 1.00 0.00 H +HETATM 16 H5 UNL 1 -3.113 1.800 -0.178 1.00 0.00 H +HETATM 17 H6 UNL 1 -1.855 1.851 1.063 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.396 -2.073 -0.624 1.00 0.00 H +HETATM 19 H8 UNL 1 1.954 -2.606 -0.384 1.00 0.00 H +HETATM 20 H9 UNL 1 2.842 1.550 0.295 1.00 0.00 H +HETATM 21 H10 UNL 1 0.495 2.099 0.056 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 4 +CONECT 3 15 16 17 +CONECT 4 5 9 9 +CONECT 5 6 6 18 +CONECT 6 7 19 +CONECT 7 8 8 10 +CONECT 8 9 20 +CONECT 9 21 +CONECT 10 11 11 11 +END diff --git a/structures_3d/JYMNQRQQBJIMCV-UHFFFAOYSA-N.sdf b/structures_3d/JYMNQRQQBJIMCV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bc0aade54a6dcfdd7c73685a55553cb288663318 --- /dev/null +++ b/structures_3d/JYMNQRQQBJIMCV-UHFFFAOYSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -2.5466 -0.6948 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5562 0.3804 -0.4332 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0361 1.6942 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2016 0.0661 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2795 -1.2502 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6393 -1.5701 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5716 -0.5695 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1345 0.7466 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7717 1.0525 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9616 -0.8889 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0876 -1.1478 0.2309 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5131 -1.2276 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3944 -1.4025 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5631 -0.3048 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5613 2.4959 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1132 1.8001 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8552 1.8506 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3963 -2.0731 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9537 -2.6064 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8421 1.5503 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4954 2.0990 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 3 0 + 9 4 2 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 3 15 1 0 + 3 16 1 0 + 3 17 1 0 + 5 18 1 0 + 6 19 1 0 + 8 20 1 0 + 9 21 1 0 +M END diff --git a/structures_3d/JYMNQRQQBJIMCV-UHFFFAOYSA-N.xyz b/structures_3d/JYMNQRQQBJIMCV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d6079b2bfddc15ed4b0b5bb913fc460c458d24e7 --- /dev/null +++ b/structures_3d/JYMNQRQQBJIMCV-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C -2.546647 -0.694818 -0.395901 +N -1.556184 0.380446 -0.433198 +C -2.036051 1.694198 -0.006134 +C -0.201579 0.066143 -0.281252 +C 0.279538 -1.250211 -0.410260 +C 1.639344 -1.570066 -0.277066 +C 2.571557 -0.569504 -0.017928 +C 2.134480 0.746610 0.100837 +C 0.771683 1.052474 -0.034638 +C 3.961617 -0.888883 0.118692 +N 5.087574 -1.147839 0.230935 +H -2.513094 -1.227568 0.560860 +H -2.394420 -1.402500 -1.217845 +H -3.563086 -0.304842 -0.521221 +H -1.561254 2.495885 -0.581848 +H -3.113203 1.800118 -0.177767 +H -1.855181 1.850607 1.063054 +H -0.396259 -2.073123 -0.624326 +H 1.953666 -2.606415 -0.383549 +H 2.842073 1.550326 0.294510 +H 0.495426 2.098960 0.056236 diff --git a/structures_3d/JYVPKRHOTGQJSE-UHFFFAOYSA-M.pdb b/structures_3d/JYVPKRHOTGQJSE-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8a82c8264b7f7cc4ad5158c8fdc36fa6b9a596bf --- /dev/null +++ b/structures_3d/JYVPKRHOTGQJSE-UHFFFAOYSA-M.pdb @@ -0,0 +1,44 @@ +HETATM 1 C1 UNL 1 -2.457 1.158 -3.842 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.453 0.729 -2.783 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.108 -0.150 -1.716 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.113 -0.690 -0.681 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.454 0.409 0.151 1.00 0.00 C +HETATM 6 C6 UNL 1 0.185 -0.040 1.470 1.00 0.00 C +HETATM 7 N1 UNL 1 1.444 -0.920 1.372 1.00 0.00 N1+ +HETATM 8 C7 UNL 1 1.104 -2.381 1.099 1.00 0.00 C +HETATM 9 C8 UNL 1 2.427 -0.414 0.326 1.00 0.00 C +HETATM 10 C9 UNL 1 2.144 -0.867 2.741 1.00 0.00 C +HETATM 11 BR1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 BR1- +HETATM 12 H1 UNL 1 -2.884 0.289 -4.352 1.00 0.00 H +HETATM 13 H2 UNL 1 -3.276 1.731 -3.396 1.00 0.00 H +HETATM 14 H3 UNL 1 -1.970 1.787 -4.593 1.00 0.00 H +HETATM 15 H4 UNL 1 -1.022 1.626 -2.325 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.634 0.182 -3.265 1.00 0.00 H +HETATM 17 H6 UNL 1 -2.899 0.413 -1.207 1.00 0.00 H +HETATM 18 H7 UNL 1 -2.593 -1.005 -2.204 1.00 0.00 H +HETATM 19 H8 UNL 1 -0.350 -1.267 -1.213 1.00 0.00 H +HETATM 20 H9 UNL 1 -1.649 -1.381 -0.020 1.00 0.00 H +HETATM 21 H10 UNL 1 -1.229 1.140 0.419 1.00 0.00 H +HETATM 22 H11 UNL 1 0.270 0.961 -0.457 1.00 0.00 H +HETATM 23 H12 UNL 1 0.488 0.865 2.013 1.00 0.00 H +HETATM 24 H13 UNL 1 -0.537 -0.575 2.098 1.00 0.00 H +HETATM 25 H14 UNL 1 2.015 -2.976 1.219 1.00 0.00 H +HETATM 26 H15 UNL 1 0.744 -2.486 0.077 1.00 0.00 H +HETATM 27 H16 UNL 1 0.345 -2.704 1.817 1.00 0.00 H +HETATM 28 H17 UNL 1 3.350 -0.996 0.407 1.00 0.00 H +HETATM 29 H18 UNL 1 2.625 0.644 0.520 1.00 0.00 H +HETATM 30 H19 UNL 1 1.992 -0.554 -0.667 1.00 0.00 H +HETATM 31 H20 UNL 1 1.440 -1.222 3.500 1.00 0.00 H +HETATM 32 H21 UNL 1 3.028 -1.512 2.707 1.00 0.00 H +HETATM 33 H22 UNL 1 2.439 0.167 2.940 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 15 16 +CONECT 3 4 17 18 +CONECT 4 5 19 20 +CONECT 5 6 21 22 +CONECT 6 7 23 24 +CONECT 7 8 9 10 +CONECT 8 25 26 27 +CONECT 9 28 29 30 +CONECT 10 31 32 33 +END diff --git a/structures_3d/JYVPKRHOTGQJSE-UHFFFAOYSA-M.sdf b/structures_3d/JYVPKRHOTGQJSE-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0f40848e4de606243cf48b7a8dbe60a8a38d2d0d --- /dev/null +++ b/structures_3d/JYVPKRHOTGQJSE-UHFFFAOYSA-M.sdf @@ -0,0 +1,70 @@ + + RDKit 3D + + 33 31 0 0 0 0 0 0 0 0999 V2000 + -2.4572 1.1575 -3.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4527 0.7289 -2.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1076 -0.1501 -1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1130 -0.6905 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4545 0.4089 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1854 -0.0397 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4444 -0.9200 1.3724 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1043 -2.3811 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4270 -0.4137 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1441 -0.8674 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8845 0.2886 -4.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2758 1.7315 -3.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9705 1.7872 -4.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0216 1.6256 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6338 0.1825 -3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8995 0.4126 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5928 -1.0051 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3500 -1.2667 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6494 -1.3810 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2291 1.1402 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2701 0.9613 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4880 0.8648 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5374 -0.5748 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0155 -2.9760 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7437 -2.4864 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3451 -2.7036 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3501 -0.9960 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6248 0.6443 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9920 -0.5541 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4400 -1.2216 3.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0279 -1.5117 2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4395 0.1673 2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 7 10 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 6 23 1 0 + 6 24 1 0 + 8 25 1 0 + 8 26 1 0 + 8 27 1 0 + 9 28 1 0 + 9 29 1 0 + 9 30 1 0 + 10 31 1 0 + 10 32 1 0 + 10 33 1 0 +M CHG 2 7 1 11 -1 +M END diff --git a/structures_3d/JYVPKRHOTGQJSE-UHFFFAOYSA-M.xyz b/structures_3d/JYVPKRHOTGQJSE-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..156fdddaf1afd53cb0947a077e401615d74f96c0 --- /dev/null +++ b/structures_3d/JYVPKRHOTGQJSE-UHFFFAOYSA-M.xyz @@ -0,0 +1,35 @@ +33 + +C -2.457241 1.157507 -3.841552 +C -1.452657 0.728852 -2.782967 +C -2.107592 -0.150076 -1.716417 +C -1.113020 -0.690467 -0.681461 +C -0.454465 0.408871 0.151197 +C 0.185359 -0.039705 1.470249 +N 1.444418 -0.920032 1.372356 +C 1.104313 -2.381071 1.099035 +C 2.427019 -0.413663 0.325623 +C 2.144109 -0.867356 2.740961 +Br -4.990559 0.713629 -2.431906 +H -2.884461 0.288587 -4.352230 +H -3.275817 1.731468 -3.395623 +H -1.970470 1.787170 -4.592902 +H -1.021639 1.625600 -2.324902 +H -0.633806 0.182478 -3.265008 +H -2.899479 0.412581 -1.207063 +H -2.592818 -1.005126 -2.203508 +H -0.350012 -1.266655 -1.212800 +H -1.649439 -1.380980 -0.020080 +H -1.229144 1.140213 0.418701 +H 0.270071 0.961252 -0.456628 +H 0.488044 0.864759 2.012907 +H -0.537351 -0.574789 2.097648 +H 2.015457 -2.975979 1.218628 +H 0.743724 -2.486352 0.077226 +H 0.345104 -2.703616 1.817110 +H 3.350070 -0.996004 0.406712 +H 2.624804 0.644320 0.520437 +H 1.992024 -0.554053 -0.667058 +H 1.439972 -1.221633 3.499815 +H 3.027931 -1.511664 2.706671 +H 2.439473 0.167285 2.939887 diff --git a/structures_3d/JZJYLEZXAOZBSH-FHWLQOOXSA-N.pdb b/structures_3d/JZJYLEZXAOZBSH-FHWLQOOXSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2ca3bac56b688ee5a4ab1c4b983d6dd035148b2d --- /dev/null +++ b/structures_3d/JZJYLEZXAOZBSH-FHWLQOOXSA-N.pdb @@ -0,0 +1,107 @@ +HETATM 1 N1 UNL 1 -5.984 2.252 -2.503 1.00 0.00 N +HETATM 2 C1 UNL 1 -6.026 1.685 -1.130 1.00 0.00 C +HETATM 3 C2 UNL 1 -7.419 1.089 -0.891 1.00 0.00 C +HETATM 4 C3 UNL 1 -7.703 0.511 0.500 1.00 0.00 C +HETATM 5 S1 UNL 1 -7.360 1.669 1.864 1.00 0.00 S +HETATM 6 C4 UNL 1 -8.032 0.686 3.227 1.00 0.00 C +HETATM 7 C5 UNL 1 -4.891 0.638 -0.993 1.00 0.00 C +HETATM 8 O1 UNL 1 -4.362 0.118 -1.973 1.00 0.00 O +HETATM 9 N2 UNL 1 -4.536 0.355 0.312 1.00 0.00 N +HETATM 10 C6 UNL 1 -3.270 -0.296 0.650 1.00 0.00 C +HETATM 11 C7 UNL 1 -2.997 -1.658 -0.018 1.00 0.00 C +HETATM 12 C8 UNL 1 -4.002 -2.805 0.234 1.00 0.00 C +HETATM 13 C9 UNL 1 -5.212 -2.766 -0.697 1.00 0.00 C +HETATM 14 C10 UNL 1 -4.446 -2.914 1.692 1.00 0.00 C +HETATM 15 C11 UNL 1 -2.125 0.740 0.442 1.00 0.00 C +HETATM 16 O2 UNL 1 -2.335 1.908 0.109 1.00 0.00 O +HETATM 17 N3 UNL 1 -0.859 0.304 0.747 1.00 0.00 N +HETATM 18 C12 UNL 1 0.293 1.172 0.600 1.00 0.00 C +HETATM 19 C13 UNL 1 1.534 0.500 1.189 1.00 0.00 C +HETATM 20 O3 UNL 1 1.497 -0.608 1.723 1.00 0.00 O +HETATM 21 N4 UNL 1 2.683 1.254 1.079 1.00 0.00 N +HETATM 22 C14 UNL 1 3.972 0.671 1.404 1.00 0.00 C +HETATM 23 C15 UNL 1 4.593 0.056 0.147 1.00 0.00 C +HETATM 24 O4 UNL 1 4.215 0.347 -0.986 1.00 0.00 O +HETATM 25 N5 UNL 1 5.646 -0.794 0.402 1.00 0.00 N +HETATM 26 C16 UNL 1 6.310 -1.539 -0.676 1.00 0.00 C +HETATM 27 C17 UNL 1 7.776 -1.110 -0.841 1.00 0.00 C +HETATM 28 C18 UNL 1 7.968 0.353 -1.172 1.00 0.00 C +HETATM 29 C19 UNL 1 7.442 0.896 -2.352 1.00 0.00 C +HETATM 30 C20 UNL 1 7.622 2.247 -2.651 1.00 0.00 C +HETATM 31 C21 UNL 1 8.335 3.059 -1.777 1.00 0.00 C +HETATM 32 C22 UNL 1 8.874 2.540 -0.606 1.00 0.00 C +HETATM 33 C23 UNL 1 8.691 1.187 -0.305 1.00 0.00 C +HETATM 34 O5 UNL 1 8.485 4.373 -2.109 1.00 0.00 O +HETATM 35 C24 UNL 1 6.283 -3.037 -0.365 1.00 0.00 C +HETATM 36 O6 UNL 1 6.684 -3.933 -1.090 1.00 0.00 O +HETATM 37 O7 UNL 1 5.809 -3.330 0.869 1.00 0.00 O +HETATM 38 H1 UNL 1 -5.066 2.691 -2.620 1.00 0.00 H +HETATM 39 H2 UNL 1 -5.944 1.459 -3.151 1.00 0.00 H +HETATM 40 H3 UNL 1 -5.825 2.512 -0.441 1.00 0.00 H +HETATM 41 H4 UNL 1 -8.175 1.860 -1.098 1.00 0.00 H +HETATM 42 H5 UNL 1 -7.600 0.287 -1.620 1.00 0.00 H +HETATM 43 H6 UNL 1 -7.119 -0.398 0.663 1.00 0.00 H +HETATM 44 H7 UNL 1 -8.760 0.229 0.546 1.00 0.00 H +HETATM 45 H8 UNL 1 -9.108 0.540 3.098 1.00 0.00 H +HETATM 46 H9 UNL 1 -7.864 1.215 4.169 1.00 0.00 H +HETATM 47 H10 UNL 1 -7.531 -0.285 3.280 1.00 0.00 H +HETATM 48 H11 UNL 1 -4.838 1.055 0.982 1.00 0.00 H +HETATM 49 H12 UNL 1 -3.313 -0.444 1.737 1.00 0.00 H +HETATM 50 H13 UNL 1 -2.033 -2.025 0.359 1.00 0.00 H +HETATM 51 H14 UNL 1 -2.835 -1.538 -1.095 1.00 0.00 H +HETATM 52 H15 UNL 1 -3.466 -3.734 -0.008 1.00 0.00 H +HETATM 53 H16 UNL 1 -5.796 -3.688 -0.603 1.00 0.00 H +HETATM 54 H17 UNL 1 -4.901 -2.679 -1.743 1.00 0.00 H +HETATM 55 H18 UNL 1 -5.881 -1.936 -0.465 1.00 0.00 H +HETATM 56 H19 UNL 1 -5.072 -2.067 1.990 1.00 0.00 H +HETATM 57 H20 UNL 1 -3.579 -2.956 2.360 1.00 0.00 H +HETATM 58 H21 UNL 1 -5.030 -3.828 1.848 1.00 0.00 H +HETATM 59 H22 UNL 1 -0.680 -0.632 1.093 1.00 0.00 H +HETATM 60 H23 UNL 1 0.103 2.114 1.122 1.00 0.00 H +HETATM 61 H24 UNL 1 0.446 1.364 -0.467 1.00 0.00 H +HETATM 62 H25 UNL 1 2.700 1.942 0.333 1.00 0.00 H +HETATM 63 H26 UNL 1 3.868 -0.087 2.186 1.00 0.00 H +HETATM 64 H27 UNL 1 4.623 1.478 1.752 1.00 0.00 H +HETATM 65 H28 UNL 1 5.708 -1.212 1.326 1.00 0.00 H +HETATM 66 H29 UNL 1 5.748 -1.401 -1.606 1.00 0.00 H +HETATM 67 H30 UNL 1 8.254 -1.701 -1.634 1.00 0.00 H +HETATM 68 H31 UNL 1 8.330 -1.352 0.077 1.00 0.00 H +HETATM 69 H32 UNL 1 6.877 0.278 -3.045 1.00 0.00 H +HETATM 70 H33 UNL 1 7.204 2.665 -3.562 1.00 0.00 H +HETATM 71 H34 UNL 1 9.434 3.167 0.081 1.00 0.00 H +HETATM 72 H35 UNL 1 9.117 0.791 0.613 1.00 0.00 H +HETATM 73 H36 UNL 1 9.010 4.809 -1.418 1.00 0.00 H +HETATM 74 H37 UNL 1 5.837 -4.311 0.904 1.00 0.00 H +CONECT 1 2 38 39 +CONECT 2 3 7 40 +CONECT 3 4 41 42 +CONECT 4 5 43 44 +CONECT 5 6 +CONECT 6 45 46 47 +CONECT 7 8 8 9 +CONECT 9 10 48 +CONECT 10 11 15 49 +CONECT 11 12 50 51 +CONECT 12 13 14 52 +CONECT 13 53 54 55 +CONECT 14 56 57 58 +CONECT 15 16 16 17 +CONECT 17 18 59 +CONECT 18 19 60 61 +CONECT 19 20 20 21 +CONECT 21 22 62 +CONECT 22 23 63 64 +CONECT 23 24 24 25 +CONECT 25 26 65 +CONECT 26 27 35 66 +CONECT 27 28 67 68 +CONECT 28 29 33 33 +CONECT 29 30 30 69 +CONECT 30 31 70 +CONECT 31 32 32 34 +CONECT 32 33 71 +CONECT 33 72 +CONECT 34 73 +CONECT 35 36 36 37 +CONECT 37 74 +END diff --git a/structures_3d/JZJYLEZXAOZBSH-FHWLQOOXSA-N.sdf b/structures_3d/JZJYLEZXAOZBSH-FHWLQOOXSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..df57000317cae205d370274ce47de462369c7ac6 --- /dev/null +++ b/structures_3d/JZJYLEZXAOZBSH-FHWLQOOXSA-N.sdf @@ -0,0 +1,153 @@ + + RDKit 3D + + 74 74 0 0 0 0 0 0 0 0999 V2000 + -5.9840 2.2522 -2.5026 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0261 1.6850 -1.1302 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.4195 1.0893 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7026 0.5110 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3597 1.6690 1.8644 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0318 0.6856 3.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8910 0.6379 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3625 0.1182 -1.9732 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5363 0.3545 0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2696 -0.2955 0.6500 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9965 -1.6579 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0019 -2.8050 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2119 -2.7655 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4457 -2.9142 1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1248 0.7401 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3345 1.9077 0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8587 0.3036 0.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2935 1.1716 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5342 0.4997 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4974 -0.6079 1.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6828 1.2544 1.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9718 0.6711 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5930 0.0557 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2145 0.3473 -0.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6461 -0.7941 0.4024 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3099 -1.5388 -0.6757 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.7764 -1.1102 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9685 0.3528 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4417 0.8964 -2.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6225 2.2475 -2.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3349 3.0586 -1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8736 2.5398 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6912 1.1874 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4853 4.3730 -2.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2831 -3.0371 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6843 -3.9334 -1.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8088 -3.3299 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0662 2.6908 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9440 1.4590 -3.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8255 2.5120 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1749 1.8603 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5996 0.2868 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1191 -0.3982 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7599 0.2287 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1077 0.5401 3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8637 1.2151 4.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5308 -0.2847 3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8379 1.0551 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3125 -0.4444 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0333 -2.0249 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8349 -1.5380 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4657 -3.7336 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7959 -3.6880 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9013 -2.6791 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8814 -1.9358 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0724 -2.0673 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5795 -2.9561 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0299 -3.8277 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6798 -0.6324 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1028 2.1143 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4463 1.3635 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7000 1.9422 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8675 -0.0866 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6233 1.4778 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7080 -1.2125 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7480 -1.4011 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2544 -1.7013 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3298 -1.3520 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8767 0.2775 -3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2041 2.6646 -3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4336 3.1667 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1175 0.7911 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0104 4.8089 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8374 -4.3106 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 12 14 1 0 + 10 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 31 34 1 0 + 26 35 1 0 + 35 36 2 0 + 35 37 1 0 + 33 28 2 0 + 1 38 1 0 + 1 39 1 0 + 2 40 1 1 + 3 41 1 0 + 3 42 1 0 + 4 43 1 0 + 4 44 1 0 + 6 45 1 0 + 6 46 1 0 + 6 47 1 0 + 9 48 1 0 + 10 49 1 1 + 11 50 1 0 + 11 51 1 0 + 12 52 1 0 + 13 53 1 0 + 13 54 1 0 + 13 55 1 0 + 14 56 1 0 + 14 57 1 0 + 14 58 1 0 + 17 59 1 0 + 18 60 1 0 + 18 61 1 0 + 21 62 1 0 + 22 63 1 0 + 22 64 1 0 + 25 65 1 0 + 26 66 1 6 + 27 67 1 0 + 27 68 1 0 + 29 69 1 0 + 30 70 1 0 + 32 71 1 0 + 33 72 1 0 + 34 73 1 0 + 37 74 1 0 +M END diff --git a/structures_3d/JZJYLEZXAOZBSH-FHWLQOOXSA-N.xyz b/structures_3d/JZJYLEZXAOZBSH-FHWLQOOXSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bd87b8eae390cecbc2e46d6e0a635ec22328df73 --- /dev/null +++ b/structures_3d/JZJYLEZXAOZBSH-FHWLQOOXSA-N.xyz @@ -0,0 +1,76 @@ +74 + +N -5.984017 2.252217 -2.502577 +C -6.026126 1.684954 -1.130152 +C -7.419482 1.089323 -0.890923 +C -7.702559 0.511000 0.499650 +S -7.359735 1.668975 1.864423 +C -8.031762 0.685629 3.226935 +C -4.891041 0.637948 -0.992718 +O -4.362488 0.118241 -1.973249 +N -4.536285 0.354522 0.311634 +C -3.269629 -0.295550 0.649963 +C -2.996518 -1.657948 -0.017932 +C -4.001893 -2.804971 0.233595 +C -5.211942 -2.765502 -0.696830 +C -4.445734 -2.914225 1.691517 +C -2.124762 0.740117 0.442340 +O -2.334511 1.907709 0.109029 +N -0.858725 0.303563 0.746960 +C 0.293477 1.171598 0.600005 +C 1.534163 0.499662 1.188571 +O 1.497351 -0.607928 1.722974 +N 2.682774 1.254442 1.079441 +C 3.971805 0.671095 1.404130 +C 4.592971 0.055748 0.146748 +O 4.214549 0.347263 -0.985926 +N 5.646076 -0.794101 0.402416 +C 6.309897 -1.538779 -0.675650 +C 7.776398 -1.110206 -0.841084 +C 7.968480 0.352800 -1.171618 +C 7.441744 0.896351 -2.351698 +C 7.622481 2.247478 -2.651097 +C 8.334931 3.058629 -1.777417 +C 8.873569 2.539847 -0.605613 +C 8.691160 1.187417 -0.305049 +O 8.485301 4.373011 -2.108851 +C 6.283082 -3.037105 -0.365453 +O 6.684323 -3.933387 -1.089635 +O 5.808759 -3.329918 0.868979 +H -5.066248 2.690821 -2.619535 +H -5.943979 1.459005 -3.150855 +H -5.825485 2.511970 -0.441463 +H -8.174909 1.860276 -1.098338 +H -7.599642 0.286803 -1.620158 +H -7.119073 -0.398231 0.663406 +H -8.759921 0.228743 0.545946 +H -9.107683 0.540073 3.098274 +H -7.863741 1.215079 4.169438 +H -7.530785 -0.284732 3.280415 +H -4.837927 1.055144 0.982114 +H -3.312522 -0.444372 1.736562 +H -2.033270 -2.024933 0.358883 +H -2.834901 -1.538022 -1.095350 +H -3.465672 -3.733627 -0.008430 +H -5.795865 -3.688023 -0.602703 +H -4.901274 -2.679051 -1.742713 +H -5.881414 -1.935837 -0.464656 +H -5.072356 -2.067302 1.990357 +H -3.579470 -2.956081 2.359742 +H -5.029921 -3.827722 1.847970 +H -0.679838 -0.632434 1.093329 +H 0.102818 2.114267 1.122072 +H 0.446264 1.363540 -0.466619 +H 2.699998 1.942205 0.333195 +H 3.867520 -0.086570 2.186198 +H 4.623277 1.477826 1.752147 +H 5.707992 -1.212472 1.325863 +H 5.747997 -1.401054 -1.605954 +H 8.254403 -1.701309 -1.634087 +H 8.329808 -1.352032 0.076879 +H 6.876725 0.277508 -3.045475 +H 7.204137 2.664568 -3.562456 +H 9.433589 3.166673 0.081233 +H 9.117492 0.791072 0.613349 +H 9.010439 4.808921 -1.418238 +H 5.837353 -4.310607 0.903820 diff --git a/structures_3d/JZLZVBMQJMQNJU-UHFFFAOYSA-L.pdb b/structures_3d/JZLZVBMQJMQNJU-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..42f6abfdc5745a1dde269448e072a10da14d348b --- /dev/null +++ b/structures_3d/JZLZVBMQJMQNJU-UHFFFAOYSA-L.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 -5.011 0.030 0.104 1.00 0.00 C +HETATM 2 N1 UNL 1 -3.534 0.016 0.123 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -2.864 0.962 0.816 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.469 0.972 0.836 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.738 0.004 0.137 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.470 -0.955 -0.574 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.866 -0.930 -0.573 1.00 0.00 C +HETATM 8 C7 UNL 1 0.738 -0.005 0.147 1.00 0.00 C +HETATM 9 C8 UNL 1 1.460 -1.155 0.490 1.00 0.00 C +HETATM 10 C9 UNL 1 2.856 -1.143 0.495 1.00 0.00 C +HETATM 11 N2 UNL 1 3.534 -0.024 0.160 1.00 0.00 N1+ +HETATM 12 C10 UNL 1 2.874 1.107 -0.171 1.00 0.00 C +HETATM 13 C11 UNL 1 1.479 1.136 -0.184 1.00 0.00 C +HETATM 14 C12 UNL 1 5.011 -0.031 0.180 1.00 0.00 C +HETATM 15 H1 UNL 1 -5.375 0.441 1.049 1.00 0.00 H +HETATM 16 H2 UNL 1 -5.320 0.653 -0.738 1.00 0.00 H +HETATM 17 H3 UNL 1 -5.376 -0.993 -0.011 1.00 0.00 H +HETATM 18 H4 UNL 1 -3.451 1.705 1.351 1.00 0.00 H +HETATM 19 H5 UNL 1 -0.963 1.742 1.417 1.00 0.00 H +HETATM 20 H6 UNL 1 -0.965 -1.728 -1.153 1.00 0.00 H +HETATM 21 H7 UNL 1 -3.452 -1.658 -1.127 1.00 0.00 H +HETATM 22 H8 UNL 1 0.947 -2.073 0.773 1.00 0.00 H +HETATM 23 H9 UNL 1 3.435 -2.022 0.768 1.00 0.00 H +HETATM 24 H10 UNL 1 3.468 1.982 -0.423 1.00 0.00 H +HETATM 25 H11 UNL 1 0.981 2.063 -0.469 1.00 0.00 H +HETATM 26 H12 UNL 1 5.324 0.258 1.186 1.00 0.00 H +HETATM 27 H13 UNL 1 5.381 0.679 -0.564 1.00 0.00 H +HETATM 28 H14 UNL 1 5.366 -1.034 -0.068 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 3 7 +CONECT 3 4 18 +CONECT 4 5 5 19 +CONECT 5 6 8 +CONECT 6 7 7 20 +CONECT 7 21 +CONECT 8 9 9 13 +CONECT 9 10 22 +CONECT 10 11 11 23 +CONECT 11 12 14 +CONECT 12 13 13 24 +CONECT 13 25 +CONECT 14 26 27 28 +END diff --git a/structures_3d/JZLZVBMQJMQNJU-UHFFFAOYSA-L.sdf b/structures_3d/JZLZVBMQJMQNJU-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7bf7b43925567624bc0e1f9ecb9bfcb01951822b --- /dev/null +++ b/structures_3d/JZLZVBMQJMQNJU-UHFFFAOYSA-L.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + -5.0105 0.0301 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5340 0.0157 0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8644 0.9618 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4688 0.9722 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7384 0.0036 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4700 -0.9552 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8655 -0.9297 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7384 -0.0051 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4601 -1.1549 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8558 -1.1431 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5340 -0.0240 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8742 1.1072 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4788 1.1364 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0105 -0.0306 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3751 0.4411 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3200 0.6530 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3762 -0.9935 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4506 1.7047 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9628 1.7423 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9646 -1.7275 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4525 -1.6583 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9467 -2.0731 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4352 -2.0216 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4679 1.9823 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9807 2.0626 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3242 0.2583 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3810 0.6792 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3661 -1.0341 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 11 14 1 0 + 7 2 1 0 + 13 8 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 3 18 1 0 + 4 19 1 0 + 6 20 1 0 + 7 21 1 0 + 9 22 1 0 + 10 23 1 0 + 12 24 1 0 + 13 25 1 0 + 14 26 1 0 + 14 27 1 0 + 14 28 1 0 +M CHG 2 2 1 11 1 +M END diff --git a/structures_3d/JZLZVBMQJMQNJU-UHFFFAOYSA-L.xyz b/structures_3d/JZLZVBMQJMQNJU-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1eefd40aa33f39c037388cce9a0ed3959e774782 --- /dev/null +++ b/structures_3d/JZLZVBMQJMQNJU-UHFFFAOYSA-L.xyz @@ -0,0 +1,30 @@ +28 + +C -5.010546 0.030079 0.104437 +N -3.534011 0.015746 0.122593 +C -2.864412 0.961835 0.816053 +C -1.468840 0.972176 0.835989 +C -0.738448 0.003608 0.136930 +C -1.470035 -0.955179 -0.574304 +C -2.865539 -0.929691 -0.572815 +C 0.738443 -0.005073 0.146803 +C 1.460092 -1.154858 0.489679 +C 2.855761 -1.143107 0.494718 +N 3.533974 -0.024036 0.160002 +C 2.874174 1.107205 -0.170568 +C 1.478778 1.136424 -0.183619 +C 5.010542 -0.030610 0.179763 +H -5.375092 0.441119 1.049310 +H -5.320002 0.653007 -0.738299 +H -5.376244 -0.993454 -0.010789 +H -3.450568 1.704708 1.351424 +H -0.962827 1.742316 1.417238 +H -0.964621 -1.727528 -1.153176 +H -3.452460 -1.658255 -1.126693 +H 0.946718 -2.073076 0.773201 +H 3.435189 -2.021600 0.767826 +H 3.467876 1.982255 -0.423289 +H 0.980749 2.062607 -0.468534 +H 5.324218 0.258289 1.185816 +H 5.381027 0.679163 -0.564267 +H 5.366106 -1.034070 -0.067841 diff --git a/structures_3d/JZWLSJBQEKMWNN-UHFFFAOYSA-N.pdb b/structures_3d/JZWLSJBQEKMWNN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a07be0e780f4ed57c83979d3cf11cad64f101fda --- /dev/null +++ b/structures_3d/JZWLSJBQEKMWNN-UHFFFAOYSA-N.pdb @@ -0,0 +1,185 @@ +HETATM 1 O1 UNL 1 4.709 -6.648 4.271 1.00 0.00 O1- +HETATM 2 C1 UNL 1 4.215 -5.568 4.720 1.00 0.00 C +HETATM 3 O2 UNL 1 3.458 -5.414 5.721 1.00 0.00 O +HETATM 4 C2 UNL 1 4.664 -4.293 3.973 1.00 0.00 C +HETATM 5 O3 UNL 1 3.600 -3.323 3.800 1.00 0.00 O +HETATM 6 C3 UNL 1 2.896 -3.565 2.649 1.00 0.00 C +HETATM 7 C4 UNL 1 1.745 -4.329 2.757 1.00 0.00 C +HETATM 8 C5 UNL 1 0.972 -4.589 1.626 1.00 0.00 C +HETATM 9 C6 UNL 1 1.338 -4.130 0.343 1.00 0.00 C +HETATM 10 C7 UNL 1 2.555 -3.389 0.239 1.00 0.00 C +HETATM 11 C8 UNL 1 3.282 -3.021 1.416 1.00 0.00 C +HETATM 12 C9 UNL 1 4.429 -2.029 1.363 1.00 0.00 C +HETATM 13 N1 UNL 1 3.990 -0.761 0.815 1.00 0.00 N +HETATM 14 C10 UNL 1 4.831 0.308 0.612 1.00 0.00 C +HETATM 15 O4 UNL 1 5.988 0.380 1.003 1.00 0.00 O +HETATM 16 C11 UNL 1 4.159 1.444 -0.073 1.00 0.00 C +HETATM 17 C12 UNL 1 4.063 1.412 -1.473 1.00 0.00 C +HETATM 18 O5 UNL 1 4.726 0.407 -2.123 1.00 0.00 O +HETATM 19 C13 UNL 1 4.572 0.258 -3.548 1.00 0.00 C +HETATM 20 C14 UNL 1 5.628 1.068 -4.333 1.00 0.00 C +HETATM 21 O6 UNL 1 5.271 2.226 -4.701 1.00 0.00 O +HETATM 22 O7 UNL 1 6.713 0.462 -4.585 1.00 0.00 O1- +HETATM 23 C15 UNL 1 3.312 2.403 -2.089 1.00 0.00 C +HETATM 24 C16 UNL 1 2.640 3.372 -1.328 1.00 0.00 C +HETATM 25 C17 UNL 1 2.719 3.433 0.080 1.00 0.00 C +HETATM 26 C18 UNL 1 3.544 2.460 0.713 1.00 0.00 C +HETATM 27 C19 UNL 1 3.730 2.534 2.108 1.00 0.00 C +HETATM 28 C20 UNL 1 3.164 3.550 2.863 1.00 0.00 C +HETATM 29 C21 UNL 1 2.336 4.482 2.254 1.00 0.00 C +HETATM 30 C22 UNL 1 2.049 4.418 0.877 1.00 0.00 C +HETATM 31 C23 UNL 1 0.994 5.388 0.325 1.00 0.00 C +HETATM 32 C24 UNL 1 1.073 6.681 1.128 1.00 0.00 C +HETATM 33 C25 UNL 1 0.830 6.271 2.570 1.00 0.00 C +HETATM 34 O8 UNL 1 1.884 5.465 3.093 1.00 0.00 O +HETATM 35 O9 UNL 1 -0.440 5.668 2.815 1.00 0.00 O +HETATM 36 C26 UNL 1 -0.985 4.946 1.790 1.00 0.00 C +HETATM 37 C27 UNL 1 -0.431 4.858 0.500 1.00 0.00 C +HETATM 38 C28 UNL 1 -1.211 4.276 -0.550 1.00 0.00 C +HETATM 39 C29 UNL 1 -0.857 4.335 -1.918 1.00 0.00 C +HETATM 40 C30 UNL 1 -1.659 3.787 -2.926 1.00 0.00 C +HETATM 41 C31 UNL 1 -2.835 3.129 -2.602 1.00 0.00 C +HETATM 42 C32 UNL 1 -3.201 3.005 -1.260 1.00 0.00 C +HETATM 43 C33 UNL 1 -4.348 2.128 -0.907 1.00 0.00 C +HETATM 44 O10 UNL 1 -5.507 2.468 -1.102 1.00 0.00 O +HETATM 45 N2 UNL 1 -3.959 0.952 -0.310 1.00 0.00 N +HETATM 46 C34 UNL 1 -4.887 -0.038 0.204 1.00 0.00 C +HETATM 47 C35 UNL 1 -4.135 -1.313 0.560 1.00 0.00 C +HETATM 48 C36 UNL 1 -3.463 -2.076 -0.454 1.00 0.00 C +HETATM 49 C37 UNL 1 -2.597 -3.155 -0.098 1.00 0.00 C +HETATM 50 C38 UNL 1 -1.905 -3.889 -1.119 1.00 0.00 C +HETATM 51 C39 UNL 1 -0.846 -4.966 -0.835 1.00 0.00 C +HETATM 52 C40 UNL 1 0.576 -4.405 -0.836 1.00 0.00 C +HETATM 53 C41 UNL 1 1.145 -4.131 -2.092 1.00 0.00 C +HETATM 54 C42 UNL 1 2.345 -3.447 -2.198 1.00 0.00 C +HETATM 55 C43 UNL 1 3.017 -3.051 -1.050 1.00 0.00 C +HETATM 56 O11 UNL 1 0.620 -4.549 -3.284 1.00 0.00 O +HETATM 57 C44 UNL 1 -0.643 -5.211 -3.231 1.00 0.00 C +HETATM 58 C45 UNL 1 -0.899 -5.997 -1.957 1.00 0.00 C +HETATM 59 O12 UNL 1 -1.707 -4.311 -3.532 1.00 0.00 O +HETATM 60 C46 UNL 1 -2.185 -3.597 -2.467 1.00 0.00 C +HETATM 61 C47 UNL 1 -3.035 -2.559 -2.815 1.00 0.00 C +HETATM 62 C48 UNL 1 -3.639 -1.797 -1.824 1.00 0.00 C +HETATM 63 C49 UNL 1 -2.488 -3.448 1.275 1.00 0.00 C +HETATM 64 C50 UNL 1 -3.208 -2.756 2.254 1.00 0.00 C +HETATM 65 C51 UNL 1 -4.055 -1.709 1.907 1.00 0.00 C +HETATM 66 O13 UNL 1 -4.815 -1.018 2.818 1.00 0.00 O +HETATM 67 C52 UNL 1 -5.119 -1.701 4.051 1.00 0.00 C +HETATM 68 C53 UNL 1 -6.354 -1.068 4.726 1.00 0.00 C +HETATM 69 O14 UNL 1 -6.117 -0.151 5.568 1.00 0.00 O +HETATM 70 O15 UNL 1 -7.471 -1.588 4.422 1.00 0.00 O1- +HETATM 71 C54 UNL 1 -2.443 3.630 -0.229 1.00 0.00 C +HETATM 72 C55 UNL 1 -2.890 3.653 1.108 1.00 0.00 C +HETATM 73 C56 UNL 1 -2.191 4.333 2.095 1.00 0.00 C +HETATM 74 O16 UNL 1 -3.548 2.567 -3.626 1.00 0.00 O +HETATM 75 C57 UNL 1 -4.630 3.436 -4.043 1.00 0.00 C +HETATM 76 C58 UNL 1 -4.345 4.055 -5.428 1.00 0.00 C +HETATM 77 O17 UNL 1 -3.550 5.043 -5.441 1.00 0.00 O +HETATM 78 O18 UNL 1 -4.984 3.550 -6.400 1.00 0.00 O1- +HETATM 79 H1 UNL 1 5.137 -4.541 3.013 1.00 0.00 H +HETATM 80 H2 UNL 1 5.430 -3.807 4.589 1.00 0.00 H +HETATM 81 H3 UNL 1 1.454 -4.725 3.728 1.00 0.00 H +HETATM 82 H4 UNL 1 0.102 -5.217 1.777 1.00 0.00 H +HETATM 83 H5 UNL 1 4.851 -1.818 2.351 1.00 0.00 H +HETATM 84 H6 UNL 1 5.249 -2.422 0.750 1.00 0.00 H +HETATM 85 H7 UNL 1 3.053 -0.708 0.435 1.00 0.00 H +HETATM 86 H8 UNL 1 4.739 -0.805 -3.762 1.00 0.00 H +HETATM 87 H9 UNL 1 3.550 0.466 -3.883 1.00 0.00 H +HETATM 88 H10 UNL 1 3.230 2.466 -3.171 1.00 0.00 H +HETATM 89 H11 UNL 1 2.082 4.111 -1.891 1.00 0.00 H +HETATM 90 H12 UNL 1 4.359 1.809 2.625 1.00 0.00 H +HETATM 91 H13 UNL 1 3.358 3.602 3.930 1.00 0.00 H +HETATM 92 H14 UNL 1 1.212 5.661 -0.708 1.00 0.00 H +HETATM 93 H15 UNL 1 0.312 7.396 0.791 1.00 0.00 H +HETATM 94 H16 UNL 1 2.060 7.146 1.018 1.00 0.00 H +HETATM 95 H17 UNL 1 0.839 7.186 3.174 1.00 0.00 H +HETATM 96 H18 UNL 1 0.031 4.860 -2.251 1.00 0.00 H +HETATM 97 H19 UNL 1 -1.372 3.886 -3.972 1.00 0.00 H +HETATM 98 H20 UNL 1 -2.975 0.806 -0.121 1.00 0.00 H +HETATM 99 H21 UNL 1 -5.390 0.418 1.062 1.00 0.00 H +HETATM 100 H22 UNL 1 -5.669 -0.236 -0.537 1.00 0.00 H +HETATM 101 H23 UNL 1 -1.081 -5.510 0.081 1.00 0.00 H +HETATM 102 H24 UNL 1 2.760 -3.211 -3.174 1.00 0.00 H +HETATM 103 H25 UNL 1 3.949 -2.505 -1.192 1.00 0.00 H +HETATM 104 H26 UNL 1 -0.629 -5.930 -4.058 1.00 0.00 H +HETATM 105 H27 UNL 1 -0.133 -6.769 -1.813 1.00 0.00 H +HETATM 106 H28 UNL 1 -1.881 -6.484 -1.991 1.00 0.00 H +HETATM 107 H29 UNL 1 -3.220 -2.325 -3.860 1.00 0.00 H +HETATM 108 H30 UNL 1 -4.279 -0.982 -2.157 1.00 0.00 H +HETATM 109 H31 UNL 1 -1.858 -4.254 1.628 1.00 0.00 H +HETATM 110 H32 UNL 1 -3.073 -3.048 3.291 1.00 0.00 H +HETATM 111 H33 UNL 1 -4.260 -1.623 4.727 1.00 0.00 H +HETATM 112 H34 UNL 1 -5.348 -2.759 3.869 1.00 0.00 H +HETATM 113 H35 UNL 1 -3.831 3.183 1.393 1.00 0.00 H +HETATM 114 H36 UNL 1 -2.592 4.378 3.104 1.00 0.00 H +HETATM 115 H37 UNL 1 -5.532 2.816 -4.099 1.00 0.00 H +HETATM 116 H38 UNL 1 -4.834 4.239 -3.322 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 79 80 +CONECT 5 6 +CONECT 6 7 11 11 +CONECT 7 8 8 81 +CONECT 8 9 82 +CONECT 9 10 52 52 +CONECT 10 11 55 55 +CONECT 11 12 +CONECT 12 13 83 84 +CONECT 13 14 85 +CONECT 14 15 15 16 +CONECT 16 17 17 26 +CONECT 17 18 23 +CONECT 18 19 +CONECT 19 20 86 87 +CONECT 20 21 21 22 +CONECT 23 24 24 88 +CONECT 24 25 89 +CONECT 25 26 30 30 +CONECT 26 27 27 +CONECT 27 28 90 +CONECT 28 29 29 91 +CONECT 29 30 34 +CONECT 30 31 +CONECT 31 32 37 92 +CONECT 32 33 93 94 +CONECT 33 34 35 95 +CONECT 35 36 +CONECT 36 37 73 73 +CONECT 37 38 38 +CONECT 38 39 71 +CONECT 39 40 40 96 +CONECT 40 41 97 +CONECT 41 42 42 74 +CONECT 42 43 71 +CONECT 43 44 44 45 +CONECT 45 46 98 +CONECT 46 47 99 100 +CONECT 47 48 65 65 +CONECT 48 49 62 62 +CONECT 49 50 50 63 +CONECT 50 51 60 +CONECT 51 52 58 101 +CONECT 52 53 +CONECT 53 54 54 56 +CONECT 54 55 102 +CONECT 55 103 +CONECT 56 57 +CONECT 57 58 59 104 +CONECT 58 105 106 +CONECT 59 60 +CONECT 60 61 61 +CONECT 61 62 107 +CONECT 62 108 +CONECT 63 64 64 109 +CONECT 64 65 110 +CONECT 65 66 +CONECT 66 67 +CONECT 67 68 111 112 +CONECT 68 69 69 70 +CONECT 71 72 72 +CONECT 72 73 113 +CONECT 73 114 +CONECT 74 75 +CONECT 75 76 115 116 +CONECT 76 77 77 78 +END diff --git a/structures_3d/JZWLSJBQEKMWNN-UHFFFAOYSA-N.sdf b/structures_3d/JZWLSJBQEKMWNN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..16b7ce12d61130393f895677b0be4deb5032abea --- /dev/null +++ b/structures_3d/JZWLSJBQEKMWNN-UHFFFAOYSA-N.sdf @@ -0,0 +1,250 @@ + + RDKit 3D + +116128 0 0 0 0 0 0 0 0999 V2000 + 4.7089 -6.6481 4.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2152 -5.5676 4.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4576 -5.4137 5.7213 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6642 -4.2926 3.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5995 -3.3232 3.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8962 -3.5655 2.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7445 -4.3290 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9716 -4.5887 1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3377 -4.1295 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5555 -3.3893 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2820 -3.0207 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4294 -2.0288 1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9904 -0.7605 0.8147 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8307 0.3079 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9881 0.3804 1.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1592 1.4439 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0629 1.4117 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7263 0.4073 -2.1231 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5724 0.2584 -3.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6284 1.0675 -4.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2710 2.2263 -4.7011 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7131 0.4619 -4.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3122 2.4029 -2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 3.3723 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7192 3.4328 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5438 2.4598 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7305 2.5336 2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1640 3.5503 2.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3365 4.4823 2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0488 4.4177 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9941 5.3880 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0728 6.6806 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8299 6.2709 2.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8845 5.4653 3.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4402 5.6682 2.8153 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9855 4.9455 1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4310 4.8579 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2114 4.2764 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8571 4.3352 -1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6587 3.7874 -2.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8348 3.1287 -2.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2010 3.0046 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3481 2.1280 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5068 2.4680 -1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9588 0.9521 -0.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8867 -0.0381 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1350 -1.3126 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4629 -2.0764 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5968 -3.1549 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9049 -3.8888 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8465 -4.9661 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5759 -4.4048 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1448 -4.1307 -2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3447 -3.4474 -2.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0173 -3.0513 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6195 -4.5485 -3.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6432 -5.2113 -3.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8986 -5.9966 -1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7069 -4.3111 -3.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1855 -3.5966 -2.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0349 -2.5590 -2.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6385 -1.7970 -1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4881 -3.4484 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2084 -2.7557 2.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0545 -1.7092 1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8146 -1.0180 2.8176 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1192 -1.7011 4.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3543 -1.0675 4.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1166 -0.1510 5.5678 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4709 -1.5875 4.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4427 3.6301 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8901 3.6534 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1909 4.3327 2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5477 2.5666 -3.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6300 3.4358 -4.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3449 4.0546 -5.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5503 5.0431 -5.4408 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9842 3.5500 -6.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1367 -4.5414 3.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4297 -3.8074 4.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4536 -4.7254 3.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1022 -5.2171 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8513 -1.8176 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2486 -2.4217 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0527 -0.7083 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7386 -0.8046 -3.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5503 0.4660 -3.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2300 2.4659 -3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0816 4.1106 -1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3591 1.8094 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3577 3.6018 3.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2117 5.6611 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3121 7.3958 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0600 7.1464 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8386 7.1856 3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0314 4.8595 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3717 3.8857 -3.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9745 0.8056 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3899 0.4180 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6687 -0.2358 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0809 -5.5098 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7601 -3.2114 -3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9490 -2.5050 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6290 -5.9296 -4.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1333 -6.7694 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8811 -6.4837 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2204 -2.3254 -3.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2789 -0.9820 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8583 -4.2540 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0734 -3.0484 3.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2600 -1.6231 4.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3480 -2.7590 3.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8312 3.1826 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5923 4.3783 3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5317 2.8156 -4.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8340 4.2392 -3.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 17 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 33 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 42 43 1 0 + 43 44 2 0 + 43 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 2 0 + 54 55 1 0 + 53 56 1 0 + 56 57 1 0 + 57 58 1 0 + 57 59 1 0 + 59 60 1 0 + 60 61 2 0 + 61 62 1 0 + 49 63 1 0 + 63 64 2 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 2 0 + 68 70 1 0 + 42 71 1 0 + 71 72 2 0 + 72 73 1 0 + 41 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 2 0 + 76 78 1 0 + 11 6 2 0 + 26 16 1 0 + 34 29 1 0 + 73 36 2 0 + 52 9 2 0 + 55 10 2 0 + 30 25 2 0 + 37 31 1 0 + 71 38 1 0 + 65 47 2 0 + 62 48 2 0 + 60 50 1 0 + 58 51 1 0 + 4 79 1 0 + 4 80 1 0 + 7 81 1 0 + 8 82 1 0 + 12 83 1 0 + 12 84 1 0 + 13 85 1 0 + 19 86 1 0 + 19 87 1 0 + 23 88 1 0 + 24 89 1 0 + 27 90 1 0 + 28 91 1 0 + 31 92 1 0 + 32 93 1 0 + 32 94 1 0 + 33 95 1 0 + 39 96 1 0 + 40 97 1 0 + 45 98 1 0 + 46 99 1 0 + 46100 1 0 + 51101 1 0 + 54102 1 0 + 55103 1 0 + 57104 1 0 + 58105 1 0 + 58106 1 0 + 61107 1 0 + 62108 1 0 + 63109 1 0 + 64110 1 0 + 67111 1 0 + 67112 1 0 + 72113 1 0 + 73114 1 0 + 75115 1 0 + 75116 1 0 +M CHG 4 1 -1 22 -1 70 -1 78 -1 +M END diff --git a/structures_3d/JZWLSJBQEKMWNN-UHFFFAOYSA-N.xyz b/structures_3d/JZWLSJBQEKMWNN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c0c9724971cee322a54c3458b1f58ade8ef98ce0 --- /dev/null +++ b/structures_3d/JZWLSJBQEKMWNN-UHFFFAOYSA-N.xyz @@ -0,0 +1,118 @@ +116 + +O 4.708876 -6.648066 4.270577 +C 4.215249 -5.567599 4.719943 +O 3.457604 -5.413721 5.721267 +C 4.664205 -4.292598 3.972503 +O 3.599544 -3.323159 3.800462 +C 2.896200 -3.565468 2.649294 +C 1.744502 -4.329010 2.757224 +C 0.971569 -4.588750 1.626108 +C 1.337694 -4.129542 0.342862 +C 2.555455 -3.389278 0.239081 +C 3.282000 -3.020741 1.416315 +C 4.429419 -2.028827 1.363404 +N 3.990436 -0.760520 0.814670 +C 4.830738 0.307947 0.612094 +O 5.988062 0.380418 1.003074 +C 4.159217 1.443860 -0.073265 +C 4.062912 1.411653 -1.473366 +O 4.726319 0.407346 -2.123087 +C 4.572396 0.258429 -3.548445 +C 5.628417 1.067536 -4.332552 +O 5.271044 2.226335 -4.701114 +O 6.713086 0.461920 -4.584832 +C 3.312244 2.402874 -2.088587 +C 2.639988 3.372291 -1.327625 +C 2.719243 3.432776 0.080310 +C 3.543750 2.459768 0.712907 +C 3.730453 2.533560 2.107936 +C 3.164012 3.550272 2.862576 +C 2.336467 4.482299 2.254160 +C 2.048781 4.417746 0.876736 +C 0.994067 5.387997 0.325435 +C 1.072802 6.680597 1.128194 +C 0.829923 6.270902 2.569976 +O 1.884490 5.465333 3.093199 +O -0.440166 5.668200 2.815327 +C -0.985494 4.945530 1.789770 +C -0.430982 4.857909 0.499640 +C -1.211447 4.276367 -0.550163 +C -0.857140 4.335163 -1.918210 +C -1.658673 3.787399 -2.925824 +C -2.834769 3.128685 -2.601702 +C -3.200989 3.004577 -1.260315 +C -4.348117 2.127971 -0.907303 +O -5.506751 2.468037 -1.101536 +N -3.958805 0.952059 -0.310323 +C -4.886683 -0.038067 0.204302 +C -4.135028 -1.312562 0.559890 +C -3.462870 -2.076442 -0.453530 +C -2.596752 -3.154922 -0.097783 +C -1.904927 -3.888806 -1.119374 +C -0.846491 -4.966092 -0.835146 +C 0.575923 -4.404775 -0.836442 +C 1.144816 -4.130708 -2.092184 +C 2.344714 -3.447435 -2.198373 +C 3.017344 -3.051259 -1.050155 +O 0.619502 -4.548517 -3.283695 +C -0.643199 -5.211310 -3.230791 +C -0.898638 -5.996613 -1.956748 +O -1.706913 -4.311072 -3.532266 +C -2.185468 -3.596595 -2.467282 +C -3.034850 -2.558975 -2.814519 +C -3.638526 -1.796968 -1.823688 +C -2.488134 -3.448415 1.274700 +C -3.208350 -2.755691 2.253766 +C -4.054545 -1.709230 1.907177 +O -4.814621 -1.017993 2.817555 +C -5.119153 -1.701091 4.051080 +C -6.354279 -1.067515 4.725881 +O -6.116603 -0.150970 5.567774 +O -7.470917 -1.587533 4.421983 +C -2.442682 3.630134 -0.229461 +C -2.890126 3.653443 1.107659 +C -2.190923 4.332699 2.095386 +O -3.547669 2.566576 -3.626211 +C -4.630040 3.435831 -4.042573 +C -4.344916 4.054630 -5.427718 +O -3.550316 5.043071 -5.440847 +O -4.984170 3.549960 -6.400275 +H 5.136738 -4.541363 3.013386 +H 5.429650 -3.807440 4.588701 +H 1.453614 -4.725401 3.728353 +H 0.102177 -5.217096 1.777199 +H 4.851261 -1.817606 2.351193 +H 5.248580 -2.421721 0.750303 +H 3.052693 -0.708345 0.435061 +H 4.738621 -0.804607 -3.761714 +H 3.550270 0.465967 -3.883254 +H 3.229956 2.465899 -3.170620 +H 2.081596 4.110624 -1.891099 +H 4.359121 1.809386 2.624983 +H 3.357734 3.601761 3.929916 +H 1.211746 5.661120 -0.708078 +H 0.312138 7.395751 0.791051 +H 2.059961 7.146433 1.018076 +H 0.838639 7.185580 3.173546 +H 0.031449 4.859504 -2.251171 +H -1.371667 3.885726 -3.971505 +H -2.974529 0.805554 -0.121331 +H -5.389862 0.418049 1.062403 +H -5.668699 -0.235840 -0.537460 +H -1.080935 -5.509796 0.081198 +H 2.760147 -3.211383 -3.174443 +H 3.948974 -2.505005 -1.191862 +H -0.629045 -5.929637 -4.058317 +H -0.133330 -6.769444 -1.812523 +H -1.881085 -6.483712 -1.991151 +H -3.220405 -2.325409 -3.859540 +H -4.278921 -0.982013 -2.156848 +H -1.858297 -4.254045 1.628131 +H -3.073393 -3.048362 3.290622 +H -4.260043 -1.623083 4.727377 +H -5.348015 -2.759042 3.869143 +H -3.831198 3.182614 1.392506 +H -2.592307 4.378338 3.104212 +H -5.531718 2.815590 -4.099498 +H -4.833955 4.239191 -3.321834 diff --git a/structures_3d/KADWUHKRWOKIDX-UHFFFAOYSA-J.pdb b/structures_3d/KADWUHKRWOKIDX-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a2871289eccef87b6088f3c8af253d986d42d61c --- /dev/null +++ b/structures_3d/KADWUHKRWOKIDX-UHFFFAOYSA-J.pdb @@ -0,0 +1,262 @@ +HETATM 1 NA1 UNL 1 11.410 -8.444 -0.818 1.00 0.00 NA +HETATM 2 O1 UNL 1 12.687 -6.887 -0.489 1.00 0.00 O +HETATM 3 S1 UNL 1 11.876 -5.520 0.040 1.00 0.00 S +HETATM 4 O2 UNL 1 11.694 -5.686 1.531 1.00 0.00 O +HETATM 5 O3 UNL 1 10.525 -5.493 -0.569 1.00 0.00 O +HETATM 6 C1 UNL 1 12.792 -4.046 -0.211 1.00 0.00 C +HETATM 7 C2 UNL 1 13.121 -3.792 -1.662 1.00 0.00 C +HETATM 8 C3 UNL 1 11.918 -3.660 -2.524 1.00 0.00 C +HETATM 9 O4 UNL 1 11.018 -2.671 -2.244 1.00 0.00 O +HETATM 10 C4 UNL 1 11.061 -1.323 -2.202 1.00 0.00 C +HETATM 11 C5 UNL 1 12.141 -0.520 -2.473 1.00 0.00 C +HETATM 12 C6 UNL 1 12.096 0.856 -2.407 1.00 0.00 C +HETATM 13 C7 UNL 1 10.941 1.515 -2.060 1.00 0.00 C +HETATM 14 C8 UNL 1 9.816 0.721 -1.778 1.00 0.00 C +HETATM 15 C9 UNL 1 9.872 -0.656 -1.846 1.00 0.00 C +HETATM 16 C10 UNL 1 8.825 -1.674 -1.584 1.00 0.00 C +HETATM 17 N1 UNL 1 7.971 -1.324 -0.452 1.00 0.00 N +HETATM 18 C11 UNL 1 6.975 -2.212 0.021 1.00 0.00 C +HETATM 19 O5 UNL 1 6.965 -3.437 -0.241 1.00 0.00 O +HETATM 20 N2 UNL 1 6.012 -1.474 0.826 1.00 0.00 N +HETATM 21 C12 UNL 1 6.685 -0.264 1.167 1.00 0.00 C +HETATM 22 C13 UNL 1 7.921 -0.122 0.361 1.00 0.00 C +HETATM 23 N3 UNL 1 7.736 1.037 -0.530 1.00 0.00 N +HETATM 24 C14 UNL 1 8.696 1.613 -1.425 1.00 0.00 C +HETATM 25 C15 UNL 1 6.400 1.500 -0.367 1.00 0.00 C +HETATM 26 O6 UNL 1 5.760 2.244 -1.123 1.00 0.00 O +HETATM 27 N4 UNL 1 5.934 0.935 0.850 1.00 0.00 N +HETATM 28 C16 UNL 1 4.869 1.615 1.528 1.00 0.00 C +HETATM 29 N5 UNL 1 3.594 0.938 1.491 1.00 0.00 N +HETATM 30 C17 UNL 1 3.127 -0.306 2.004 1.00 0.00 C +HETATM 31 N6 UNL 1 3.595 -1.473 1.263 1.00 0.00 N +HETATM 32 C18 UNL 1 4.785 -2.213 1.002 1.00 0.00 C +HETATM 33 C19 UNL 1 2.425 -2.037 0.612 1.00 0.00 C +HETATM 34 O7 UNL 1 2.418 -3.112 -0.085 1.00 0.00 O +HETATM 35 N7 UNL 1 1.288 -1.241 0.851 1.00 0.00 N +HETATM 36 C20 UNL 1 1.631 -0.287 1.848 1.00 0.00 C +HETATM 37 N8 UNL 1 1.264 1.040 1.398 1.00 0.00 N +HETATM 38 C21 UNL 1 2.484 1.566 0.828 1.00 0.00 C +HETATM 39 O8 UNL 1 2.600 2.423 -0.089 1.00 0.00 O +HETATM 40 C22 UNL 1 0.127 1.927 1.352 1.00 0.00 C +HETATM 41 N9 UNL 1 -1.144 1.218 1.394 1.00 0.00 N +HETATM 42 C23 UNL 1 -1.461 -0.156 1.628 1.00 0.00 C +HETATM 43 N10 UNL 1 -1.086 -1.008 0.517 1.00 0.00 N +HETATM 44 C24 UNL 1 0.128 -1.592 0.054 1.00 0.00 C +HETATM 45 C25 UNL 1 -2.264 -1.249 -0.204 1.00 0.00 C +HETATM 46 O9 UNL 1 -2.309 -1.560 -1.441 1.00 0.00 O +HETATM 47 N11 UNL 1 -3.404 -1.089 0.671 1.00 0.00 N +HETATM 48 C26 UNL 1 -2.969 -0.224 1.734 1.00 0.00 C +HETATM 49 C27 UNL 1 -3.334 -0.767 3.125 1.00 0.00 C +HETATM 50 N12 UNL 1 -3.478 1.110 1.613 1.00 0.00 N +HETATM 51 C28 UNL 1 -2.347 1.896 1.175 1.00 0.00 C +HETATM 52 O10 UNL 1 -2.428 3.052 0.657 1.00 0.00 O +HETATM 53 C29 UNL 1 -4.702 1.813 1.802 1.00 0.00 C +HETATM 54 N13 UNL 1 -5.896 1.177 1.291 1.00 0.00 N +HETATM 55 C30 UNL 1 -6.503 -0.093 1.053 1.00 0.00 C +HETATM 56 N14 UNL 1 -5.761 -0.928 0.128 1.00 0.00 N +HETATM 57 C31 UNL 1 -4.599 -1.777 0.302 1.00 0.00 C +HETATM 58 C32 UNL 1 -6.348 -0.853 -1.149 1.00 0.00 C +HETATM 59 O11 UNL 1 -5.773 -1.028 -2.249 1.00 0.00 O +HETATM 60 N15 UNL 1 -7.720 -0.542 -0.950 1.00 0.00 N +HETATM 61 C33 UNL 1 -7.802 0.122 0.341 1.00 0.00 C +HETATM 62 C34 UNL 1 -9.014 -0.286 1.108 1.00 0.00 C +HETATM 63 N16 UNL 1 -7.839 1.540 0.030 1.00 0.00 N +HETATM 64 C35 UNL 1 -6.883 2.147 0.853 1.00 0.00 C +HETATM 65 O12 UNL 1 -6.902 3.385 1.159 1.00 0.00 O +HETATM 66 C36 UNL 1 -8.698 2.216 -0.956 1.00 0.00 C +HETATM 67 C37 UNL 1 -9.869 1.422 -1.344 1.00 0.00 C +HETATM 68 C38 UNL 1 -9.918 0.114 -1.733 1.00 0.00 C +HETATM 69 C39 UNL 1 -8.780 -0.828 -1.862 1.00 0.00 C +HETATM 70 C40 UNL 1 -11.110 -0.541 -2.073 1.00 0.00 C +HETATM 71 O13 UNL 1 -11.001 -1.846 -2.444 1.00 0.00 O +HETATM 72 C41 UNL 1 -12.029 -2.716 -2.798 1.00 0.00 C +HETATM 73 C42 UNL 1 -13.009 -3.044 -1.700 1.00 0.00 C +HETATM 74 C43 UNL 1 -14.103 -3.956 -2.144 1.00 0.00 C +HETATM 75 S2 UNL 1 -13.593 -5.525 -2.736 1.00 0.00 S +HETATM 76 O14 UNL 1 -12.777 -5.480 -3.988 1.00 0.00 O +HETATM 77 O15 UNL 1 -14.811 -6.380 -3.081 1.00 0.00 O +HETATM 78 O16 UNL 1 -12.747 -6.389 -1.579 1.00 0.00 O +HETATM 79 NA2 UNL 1 -12.423 -8.278 -2.237 1.00 0.00 NA +HETATM 80 C44 UNL 1 -12.257 0.197 -2.001 1.00 0.00 C +HETATM 81 C45 UNL 1 -12.202 1.509 -1.610 1.00 0.00 C +HETATM 82 C46 UNL 1 -11.059 2.185 -1.269 1.00 0.00 C +HETATM 83 O17 UNL 1 -10.925 3.458 -0.884 1.00 0.00 O +HETATM 84 C47 UNL 1 -11.602 4.582 -0.622 1.00 0.00 C +HETATM 85 C48 UNL 1 -12.545 4.648 0.543 1.00 0.00 C +HETATM 86 C49 UNL 1 -13.670 3.698 0.602 1.00 0.00 C +HETATM 87 S3 UNL 1 -14.693 3.990 2.051 1.00 0.00 S +HETATM 88 O18 UNL 1 -15.770 2.930 2.131 1.00 0.00 O +HETATM 89 O19 UNL 1 -15.373 5.315 1.978 1.00 0.00 O +HETATM 90 O20 UNL 1 -13.732 3.799 3.394 1.00 0.00 O +HETATM 91 NA3 UNL 1 -13.908 1.940 4.184 1.00 0.00 NA +HETATM 92 C50 UNL 1 -6.847 -0.866 2.315 1.00 0.00 C +HETATM 93 C51 UNL 1 3.461 -0.514 3.489 1.00 0.00 C +HETATM 94 C52 UNL 1 9.178 0.097 1.142 1.00 0.00 C +HETATM 95 C53 UNL 1 7.114 -0.248 2.631 1.00 0.00 C +HETATM 96 O21 UNL 1 10.783 2.860 -1.966 1.00 0.00 O +HETATM 97 C54 UNL 1 11.640 3.916 -2.152 1.00 0.00 C +HETATM 98 C55 UNL 1 12.823 4.014 -1.249 1.00 0.00 C +HETATM 99 C56 UNL 1 13.592 5.267 -1.678 1.00 0.00 C +HETATM 100 S4 UNL 1 15.032 5.500 -0.665 1.00 0.00 S +HETATM 101 O22 UNL 1 15.773 6.715 -1.145 1.00 0.00 O +HETATM 102 O23 UNL 1 14.635 5.793 0.765 1.00 0.00 O +HETATM 103 O24 UNL 1 16.063 4.204 -0.785 1.00 0.00 O +HETATM 104 NA4 UNL 1 17.597 4.491 0.530 1.00 0.00 NA +HETATM 105 H1 UNL 1 13.718 -4.090 0.386 1.00 0.00 H +HETATM 106 H2 UNL 1 12.196 -3.202 0.143 1.00 0.00 H +HETATM 107 H3 UNL 1 13.791 -2.945 -1.792 1.00 0.00 H +HETATM 108 H4 UNL 1 13.698 -4.687 -2.018 1.00 0.00 H +HETATM 109 H5 UNL 1 11.375 -4.634 -2.584 1.00 0.00 H +HETATM 110 H6 UNL 1 12.310 -3.495 -3.577 1.00 0.00 H +HETATM 111 H7 UNL 1 13.062 -0.969 -2.756 1.00 0.00 H +HETATM 112 H8 UNL 1 12.984 1.412 -2.643 1.00 0.00 H +HETATM 113 H9 UNL 1 8.120 -1.688 -2.462 1.00 0.00 H +HETATM 114 H10 UNL 1 9.268 -2.670 -1.382 1.00 0.00 H +HETATM 115 H11 UNL 1 9.065 2.588 -1.000 1.00 0.00 H +HETATM 116 H12 UNL 1 8.191 1.914 -2.374 1.00 0.00 H +HETATM 117 H13 UNL 1 4.747 2.627 1.084 1.00 0.00 H +HETATM 118 H14 UNL 1 5.105 1.788 2.601 1.00 0.00 H +HETATM 119 H15 UNL 1 4.632 -2.847 0.076 1.00 0.00 H +HETATM 120 H16 UNL 1 4.914 -2.924 1.878 1.00 0.00 H +HETATM 121 H17 UNL 1 1.200 -0.416 2.837 1.00 0.00 H +HETATM 122 H18 UNL 1 0.212 2.674 2.138 1.00 0.00 H +HETATM 123 H19 UNL 1 0.152 2.429 0.343 1.00 0.00 H +HETATM 124 H20 UNL 1 -1.064 -0.613 2.527 1.00 0.00 H +HETATM 125 H21 UNL 1 0.277 -1.372 -1.022 1.00 0.00 H +HETATM 126 H22 UNL 1 0.004 -2.707 0.113 1.00 0.00 H +HETATM 127 H23 UNL 1 -4.209 -0.228 3.519 1.00 0.00 H +HETATM 128 H24 UNL 1 -2.464 -0.605 3.782 1.00 0.00 H +HETATM 129 H25 UNL 1 -3.584 -1.863 3.012 1.00 0.00 H +HETATM 130 H26 UNL 1 -4.576 2.841 1.341 1.00 0.00 H +HETATM 131 H27 UNL 1 -4.828 2.044 2.903 1.00 0.00 H +HETATM 132 H28 UNL 1 -4.434 -2.323 -0.656 1.00 0.00 H +HETATM 133 H29 UNL 1 -4.830 -2.605 1.039 1.00 0.00 H +HETATM 134 H30 UNL 1 -9.867 0.377 0.790 1.00 0.00 H +HETATM 135 H31 UNL 1 -8.881 -0.024 2.182 1.00 0.00 H +HETATM 136 H32 UNL 1 -9.301 -1.325 0.917 1.00 0.00 H +HETATM 137 H33 UNL 1 -8.055 2.325 -1.853 1.00 0.00 H +HETATM 138 H34 UNL 1 -8.966 3.241 -0.625 1.00 0.00 H +HETATM 139 H35 UNL 1 -9.174 -1.852 -1.667 1.00 0.00 H +HETATM 140 H36 UNL 1 -8.472 -0.844 -2.936 1.00 0.00 H +HETATM 141 H37 UNL 1 -12.667 -2.278 -3.627 1.00 0.00 H +HETATM 142 H38 UNL 1 -11.628 -3.683 -3.175 1.00 0.00 H +HETATM 143 H39 UNL 1 -13.436 -2.178 -1.179 1.00 0.00 H +HETATM 144 H40 UNL 1 -12.461 -3.633 -0.878 1.00 0.00 H +HETATM 145 H41 UNL 1 -14.790 -4.143 -1.267 1.00 0.00 H +HETATM 146 H42 UNL 1 -14.781 -3.483 -2.903 1.00 0.00 H +HETATM 147 H43 UNL 1 -13.217 -0.212 -2.262 1.00 0.00 H +HETATM 148 H44 UNL 1 -13.136 2.050 -1.587 1.00 0.00 H +HETATM 149 H45 UNL 1 -12.110 5.039 -1.541 1.00 0.00 H +HETATM 150 H46 UNL 1 -10.829 5.407 -0.401 1.00 0.00 H +HETATM 151 H47 UNL 1 -11.977 4.583 1.522 1.00 0.00 H +HETATM 152 H48 UNL 1 -12.994 5.694 0.617 1.00 0.00 H +HETATM 153 H49 UNL 1 -13.243 2.659 0.710 1.00 0.00 H +HETATM 154 H50 UNL 1 -14.338 3.694 -0.268 1.00 0.00 H +HETATM 155 H51 UNL 1 -7.659 -1.578 2.047 1.00 0.00 H +HETATM 156 H52 UNL 1 -5.984 -1.548 2.559 1.00 0.00 H +HETATM 157 H53 UNL 1 -7.080 -0.159 3.101 1.00 0.00 H +HETATM 158 H54 UNL 1 2.537 -0.875 3.980 1.00 0.00 H +HETATM 159 H55 UNL 1 3.738 0.439 3.950 1.00 0.00 H +HETATM 160 H56 UNL 1 4.232 -1.307 3.594 1.00 0.00 H +HETATM 161 H57 UNL 1 9.292 -0.540 2.043 1.00 0.00 H +HETATM 162 H58 UNL 1 9.221 1.161 1.450 1.00 0.00 H +HETATM 163 H59 UNL 1 10.060 -0.045 0.483 1.00 0.00 H +HETATM 164 H60 UNL 1 7.813 0.574 2.764 1.00 0.00 H +HETATM 165 H61 UNL 1 6.241 -0.038 3.283 1.00 0.00 H +HETATM 166 H62 UNL 1 7.598 -1.202 2.850 1.00 0.00 H +HETATM 167 H63 UNL 1 11.045 4.864 -1.980 1.00 0.00 H +HETATM 168 H64 UNL 1 12.014 4.011 -3.204 1.00 0.00 H +HETATM 169 H65 UNL 1 12.472 4.272 -0.202 1.00 0.00 H +HETATM 170 H66 UNL 1 13.469 3.153 -1.167 1.00 0.00 H +HETATM 171 H67 UNL 1 13.859 5.207 -2.744 1.00 0.00 H +HETATM 172 H68 UNL 1 12.960 6.148 -1.542 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 5 +CONECT 3 6 +CONECT 6 7 105 106 +CONECT 7 8 107 108 +CONECT 8 9 109 110 +CONECT 9 10 +CONECT 10 11 15 15 +CONECT 11 12 12 111 +CONECT 12 13 112 +CONECT 13 14 14 96 +CONECT 14 15 24 +CONECT 15 16 +CONECT 16 17 113 114 +CONECT 17 18 22 +CONECT 18 19 19 20 +CONECT 20 21 32 +CONECT 21 22 27 95 +CONECT 22 23 94 +CONECT 23 24 25 +CONECT 24 115 116 +CONECT 25 26 26 27 +CONECT 27 28 +CONECT 28 29 117 118 +CONECT 29 30 38 +CONECT 30 31 36 93 +CONECT 31 32 33 +CONECT 32 119 120 +CONECT 33 34 34 35 +CONECT 35 36 44 +CONECT 36 37 121 +CONECT 37 38 40 +CONECT 38 39 39 +CONECT 40 41 122 123 +CONECT 41 42 51 +CONECT 42 43 48 124 +CONECT 43 44 45 +CONECT 44 125 126 +CONECT 45 46 46 47 +CONECT 47 48 57 +CONECT 48 49 50 +CONECT 49 127 128 129 +CONECT 50 51 53 +CONECT 51 52 52 +CONECT 53 54 130 131 +CONECT 54 55 64 +CONECT 55 56 61 92 +CONECT 56 57 58 +CONECT 57 132 133 +CONECT 58 59 59 60 +CONECT 60 61 69 +CONECT 61 62 63 +CONECT 62 134 135 136 +CONECT 63 64 66 +CONECT 64 65 65 +CONECT 66 67 137 138 +CONECT 67 68 82 82 +CONECT 68 69 70 70 +CONECT 69 139 140 +CONECT 70 71 80 +CONECT 71 72 +CONECT 72 73 141 142 +CONECT 73 74 143 144 +CONECT 74 75 145 146 +CONECT 75 76 76 77 77 +CONECT 75 78 +CONECT 78 79 +CONECT 80 81 81 147 +CONECT 81 82 148 +CONECT 82 83 +CONECT 83 84 +CONECT 84 85 149 150 +CONECT 85 86 151 152 +CONECT 86 87 153 154 +CONECT 87 88 88 89 89 +CONECT 87 90 +CONECT 90 91 +CONECT 92 155 156 157 +CONECT 93 158 159 160 +CONECT 94 161 162 163 +CONECT 95 164 165 166 +CONECT 96 97 +CONECT 97 98 167 168 +CONECT 98 99 169 170 +CONECT 99 100 171 172 +CONECT 100 101 101 102 102 +CONECT 100 103 +CONECT 103 104 +END diff --git a/structures_3d/KADWUHKRWOKIDX-UHFFFAOYSA-J.sdf b/structures_3d/KADWUHKRWOKIDX-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..37f0331c8de8c3dbf77aeed24dcf3c19ad67935a --- /dev/null +++ b/structures_3d/KADWUHKRWOKIDX-UHFFFAOYSA-J.sdf @@ -0,0 +1,363 @@ + + RDKit 3D + +172186 0 0 0 0 0 0 0 0999 V2000 + 11.4099 -8.4443 -0.8180 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 12.6874 -6.8866 -0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8760 -5.5195 0.0396 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6941 -5.6855 1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5255 -5.4930 -0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7922 -4.0461 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1214 -3.7916 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9176 -3.6603 -2.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0181 -2.6714 -2.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0613 -1.3232 -2.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1415 -0.5204 -2.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0959 0.8557 -2.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9411 1.5147 -2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8159 0.7210 -1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8722 -0.6562 -1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8253 -1.6743 -1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9707 -1.3235 -0.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9746 -2.2123 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9647 -3.4370 -0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0119 -1.4736 0.8261 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6847 -0.2643 1.1672 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.9209 -0.1217 0.3610 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.7359 1.0366 -0.5298 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6959 1.6129 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4002 1.4998 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7603 2.2442 -1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9336 0.9353 0.8499 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8691 1.6154 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5940 0.9381 1.4913 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1273 -0.3065 2.0039 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.5948 -1.4733 1.2629 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7852 -2.2129 1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4250 -2.0373 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4183 -3.1123 -0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2883 -1.2413 0.8509 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6309 -0.2866 1.8484 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2642 1.0402 1.3977 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4840 1.5656 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6001 2.4226 -0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1269 1.9269 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1441 1.2180 1.3935 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4606 -0.1558 1.6275 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0864 -1.0085 0.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1282 -1.5924 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2645 -1.2494 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3086 -1.5603 -1.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4039 -1.0890 0.6714 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9689 -0.2237 1.7338 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.3341 -0.7669 3.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4775 1.1100 1.6128 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3468 1.8965 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4279 3.0521 0.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7025 1.8131 1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8957 1.1768 1.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5030 -0.0933 1.0535 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.7612 -0.9277 0.1276 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5993 -1.7773 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3479 -0.8533 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7727 -1.0283 -2.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7195 -0.5423 -0.9504 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8021 0.1224 0.3406 C 0 0 1 0 0 0 0 0 0 0 0 0 + -9.0145 -0.2857 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8385 1.5400 0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8827 2.1468 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9022 3.3852 1.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6979 2.2155 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8686 1.4217 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9184 0.1144 -1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7797 -0.8276 -1.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1097 -0.5408 -2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0012 -1.8455 -2.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.0289 -2.7159 -2.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0093 -3.0441 -1.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.1028 -3.9556 -2.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.5931 -5.5250 -2.7364 S 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7768 -5.4803 -3.9876 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.8113 -6.3799 -3.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7468 -6.3893 -1.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4229 -8.2781 -2.2373 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -12.2568 0.1972 -2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2016 1.5091 -1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0594 2.1853 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9246 3.4583 -0.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6016 4.5817 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5446 4.6477 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.6696 3.6977 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.6929 3.9897 2.0515 S 0 0 0 0 0 0 0 0 0 0 0 0 + -15.7699 2.9302 2.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 + -15.3728 5.3154 1.9782 O 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7321 3.7994 3.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 + -13.9080 1.9399 4.1841 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -6.8475 -0.8664 2.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4611 -0.5137 3.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1784 0.0965 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1143 -0.2482 2.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7825 2.8597 -1.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6403 3.9164 -2.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8235 4.0141 -1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5919 5.2666 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0323 5.5004 -0.6650 S 0 0 0 0 0 0 0 0 0 0 0 0 + 15.7727 6.7153 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6345 5.7931 0.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0626 4.2044 -0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 + 17.5967 4.4912 0.5300 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 13.7176 -4.0905 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1961 -3.2023 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7910 -2.9449 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6982 -4.6867 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3747 -4.6341 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3102 -3.4951 -3.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0615 -0.9690 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9838 1.4124 -2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1199 -1.6880 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2679 -2.6697 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0651 2.5884 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1913 1.9145 -2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7473 2.6270 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1049 1.7885 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6323 -2.8473 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9141 -2.9241 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1996 -0.4155 2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2121 2.6741 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1517 2.4293 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0642 -0.6129 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2772 -1.3716 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0039 -2.7073 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2085 -0.2279 3.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4642 -0.6047 3.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5838 -1.8632 3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5757 2.8408 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8285 2.0436 2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4340 -2.3232 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8298 -2.6049 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8671 0.3766 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8807 -0.0237 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3009 -1.3252 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0550 2.3248 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9656 3.2405 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1744 -1.8523 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4720 -0.8442 -2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.6668 -2.2777 -3.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6277 -3.6827 -3.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.4360 -2.1782 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4605 -3.6328 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.7903 -4.1426 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.7805 -3.4835 -2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.2168 -0.2122 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1358 2.0500 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1101 5.0394 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8289 5.4072 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9770 4.5826 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9940 5.6939 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.2432 2.6594 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.3383 3.6938 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6588 -1.5781 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9839 -1.5479 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0801 -0.1587 3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5366 -0.8754 3.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7384 0.4393 3.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2319 -1.3067 3.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2916 -0.5402 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2206 1.1612 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0597 -0.0448 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8135 0.5740 2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2414 -0.0376 3.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5980 -1.2020 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0453 4.8641 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0138 4.0112 -3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 4.2719 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4693 3.1533 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8589 5.2075 -2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9599 6.1484 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 2 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 23 25 1 0 + 25 26 2 0 + 25 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 31 33 1 0 + 33 34 2 0 + 33 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 2 0 + 37 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 43 45 1 0 + 45 46 2 0 + 45 47 1 0 + 47 48 1 0 + 48 49 1 1 + 48 50 1 0 + 50 51 1 0 + 51 52 2 0 + 50 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 56 58 1 0 + 58 59 2 0 + 58 60 1 0 + 60 61 1 0 + 61 62 1 1 + 61 63 1 0 + 63 64 1 0 + 64 65 2 0 + 63 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 68 70 2 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 2 0 + 75 77 2 0 + 75 78 1 0 + 78 79 1 0 + 70 80 1 0 + 80 81 2 0 + 81 82 1 0 + 82 83 1 0 + 83 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 1 0 + 87 88 2 0 + 87 89 2 0 + 87 90 1 0 + 90 91 1 0 + 55 92 1 1 + 30 93 1 1 + 22 94 1 1 + 21 95 1 1 + 13 96 1 0 + 96 97 1 0 + 97 98 1 0 + 98 99 1 0 + 99100 1 0 +100101 2 0 +100102 2 0 +100103 1 0 +103104 1 0 + 15 10 2 0 + 22 17 1 0 + 38 29 1 0 + 51 41 1 0 + 64 54 1 0 + 82 67 2 0 + 24 14 1 0 + 36 30 1 0 + 48 42 1 0 + 61 55 1 0 + 32 20 1 0 + 44 35 1 0 + 57 47 1 0 + 69 60 1 0 + 27 21 1 0 + 6105 1 0 + 6106 1 0 + 7107 1 0 + 7108 1 0 + 8109 1 0 + 8110 1 0 + 11111 1 0 + 12112 1 0 + 16113 1 0 + 16114 1 0 + 24115 1 0 + 24116 1 0 + 28117 1 0 + 28118 1 0 + 32119 1 0 + 32120 1 0 + 36121 1 1 + 40122 1 0 + 40123 1 0 + 42124 1 1 + 44125 1 0 + 44126 1 0 + 49127 1 0 + 49128 1 0 + 49129 1 0 + 53130 1 0 + 53131 1 0 + 57132 1 0 + 57133 1 0 + 62134 1 0 + 62135 1 0 + 62136 1 0 + 66137 1 0 + 66138 1 0 + 69139 1 0 + 69140 1 0 + 72141 1 0 + 72142 1 0 + 73143 1 0 + 73144 1 0 + 74145 1 0 + 74146 1 0 + 80147 1 0 + 81148 1 0 + 84149 1 0 + 84150 1 0 + 85151 1 0 + 85152 1 0 + 86153 1 0 + 86154 1 0 + 92155 1 0 + 92156 1 0 + 92157 1 0 + 93158 1 0 + 93159 1 0 + 93160 1 0 + 94161 1 0 + 94162 1 0 + 94163 1 0 + 95164 1 0 + 95165 1 0 + 95166 1 0 + 97167 1 0 + 97168 1 0 + 98169 1 0 + 98170 1 0 + 99171 1 0 + 99172 1 0 +M END diff --git a/structures_3d/KADWUHKRWOKIDX-UHFFFAOYSA-J.xyz b/structures_3d/KADWUHKRWOKIDX-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c5cb967d21fe2e90a2a88348f2f1e9b517fec1f7 --- /dev/null +++ b/structures_3d/KADWUHKRWOKIDX-UHFFFAOYSA-J.xyz @@ -0,0 +1,174 @@ +172 + +Na 11.409935 -8.444327 -0.818019 +O 12.687437 -6.886641 -0.488519 +S 11.876021 -5.519522 0.039555 +O 11.694118 -5.685523 1.531132 +O 10.525457 -5.493026 -0.569120 +C 12.792194 -4.046081 -0.210695 +C 13.121393 -3.791596 -1.661606 +C 11.917555 -3.660309 -2.524229 +O 11.018116 -2.671392 -2.243617 +C 11.061262 -1.323189 -2.202464 +C 12.141484 -0.520440 -2.473045 +C 12.095880 0.855652 -2.407357 +C 10.941103 1.514723 -2.060359 +C 9.815900 0.721039 -1.777924 +C 9.872249 -0.656163 -1.845750 +C 8.825273 -1.674286 -1.583843 +N 7.970730 -1.323536 -0.452019 +C 6.974565 -2.212325 0.020610 +O 6.964734 -3.437026 -0.240704 +N 6.011922 -1.473554 0.826077 +C 6.684699 -0.264259 1.167230 +C 7.920883 -0.121719 0.361019 +N 7.735873 1.036567 -0.529759 +C 8.695926 1.612887 -1.425040 +C 6.400219 1.499793 -0.366737 +O 5.760265 2.244179 -1.122670 +N 5.933582 0.935336 0.849896 +C 4.869056 1.615375 1.527586 +N 3.594018 0.938116 1.491292 +C 3.127309 -0.306453 2.003877 +N 3.594786 -1.473281 1.262936 +C 4.785249 -2.212901 1.002364 +C 2.425036 -2.037304 0.612366 +O 2.418282 -3.112272 -0.084667 +N 1.288269 -1.241300 0.850858 +C 1.630916 -0.286559 1.848432 +N 1.264241 1.040176 1.397686 +C 2.483979 1.565589 0.827947 +O 2.600094 2.422581 -0.088871 +C 0.126866 1.926880 1.351980 +N -1.144073 1.217961 1.393519 +C -1.460611 -0.155771 1.627504 +N -1.086398 -1.008488 0.516979 +C 0.128151 -1.592368 0.053967 +C -2.264458 -1.249430 -0.203956 +O -2.308559 -1.560317 -1.440899 +N -3.403935 -1.088964 0.671351 +C -2.968941 -0.223727 1.733796 +C -3.334139 -0.766868 3.125275 +N -3.477546 1.109991 1.612816 +C -2.346812 1.896489 1.174710 +O -2.427870 3.052118 0.657138 +C -4.702497 1.813116 1.801607 +N -5.895687 1.176817 1.290973 +C -6.502996 -0.093256 1.053496 +N -5.761202 -0.927721 0.127581 +C -4.599271 -1.777331 0.301837 +C -6.347892 -0.853347 -1.149364 +O -5.772703 -1.028286 -2.248948 +N -7.719523 -0.542252 -0.950376 +C -7.802119 0.122389 0.340596 +C -9.014493 -0.285739 1.108446 +N -7.838540 1.539964 0.029876 +C -6.882667 2.146795 0.853073 +O -6.902165 3.385182 1.159096 +C -8.697911 2.215511 -0.955896 +C -9.868630 1.421692 -1.344354 +C -9.918372 0.114392 -1.732847 +C -8.779654 -0.827598 -1.862405 +C -11.109728 -0.540765 -2.072726 +O -11.001174 -1.845542 -2.444053 +C -12.028877 -2.715906 -2.798165 +C -13.009262 -3.044105 -1.700126 +C -14.102790 -3.955619 -2.143803 +S -13.593095 -5.524982 -2.736358 +O -12.776792 -5.480328 -3.987596 +O -14.811306 -6.379921 -3.081385 +O -12.746835 -6.389347 -1.579038 +Na -12.422908 -8.278084 -2.237323 +C -12.256785 0.197238 -2.001133 +C -12.201620 1.509145 -1.610407 +C -11.059401 2.185324 -1.269189 +O -10.924619 3.458340 -0.883744 +C -11.601621 4.581718 -0.622017 +C -12.544603 4.647727 0.542695 +C -13.669578 3.697746 0.601660 +S -14.692921 3.989746 2.051461 +O -15.769948 2.930243 2.131294 +O -15.372847 5.315414 1.978158 +O -13.732128 3.799363 3.394389 +Na -13.908008 1.939942 4.184099 +C -6.847494 -0.866380 2.314594 +C 3.461088 -0.513723 3.489376 +C 9.178373 0.096511 1.141541 +C 7.114272 -0.248239 2.631477 +O 10.782512 2.859749 -1.965982 +C 11.640315 3.916375 -2.151513 +C 12.823454 4.014101 -1.248556 +C 13.591943 5.266644 -1.678025 +S 15.032282 5.500417 -0.665019 +O 15.772741 6.715252 -1.144956 +O 14.634537 5.793111 0.764768 +O 16.062594 4.204424 -0.785491 +Na 17.596653 4.491198 0.530003 +H 13.717640 -4.090473 0.386293 +H 12.196060 -3.202307 0.143155 +H 13.791000 -2.944887 -1.792070 +H 13.698221 -4.686726 -2.017975 +H 11.374720 -4.634097 -2.584143 +H 12.310204 -3.495094 -3.577284 +H 13.061546 -0.969008 -2.755832 +H 12.983844 1.412371 -2.642947 +H 8.119852 -1.688002 -2.461862 +H 9.267855 -2.669661 -1.382068 +H 9.065111 2.588374 -1.000269 +H 8.191266 1.914485 -2.374488 +H 4.747307 2.627038 1.084074 +H 5.104855 1.788460 2.600508 +H 4.632332 -2.847341 0.075910 +H 4.914095 -2.924101 1.878292 +H 1.199616 -0.415521 2.837153 +H 0.212132 2.674104 2.138349 +H 0.151659 2.429288 0.342846 +H -1.064172 -0.612857 2.526706 +H 0.277247 -1.371604 -1.021787 +H 0.003868 -2.707283 0.112737 +H -4.208514 -0.227858 3.519427 +H -2.464237 -0.604688 3.781708 +H -3.583754 -1.863196 3.012478 +H -4.575704 2.840776 1.341137 +H -4.828475 2.043642 2.903342 +H -4.434038 -2.323204 -0.656321 +H -4.829831 -2.604914 1.038691 +H -9.867076 0.376558 0.789581 +H -8.880718 -0.023735 2.182380 +H -9.300884 -1.325224 0.917384 +H -8.055024 2.324758 -1.852966 +H -8.965635 3.240508 -0.624562 +H -9.174350 -1.852342 -1.666623 +H -8.471978 -0.844183 -2.936488 +H -12.666752 -2.277687 -3.626862 +H -11.627718 -3.682664 -3.175380 +H -13.436032 -2.178195 -1.179172 +H -12.460536 -3.632834 -0.877686 +H -14.790347 -4.142594 -1.267334 +H -14.780521 -3.483479 -2.903447 +H -13.216835 -0.212193 -2.262251 +H -13.135763 2.050021 -1.587211 +H -12.110074 5.039438 -1.541355 +H -10.828917 5.407241 -0.400962 +H -11.976989 4.582639 1.522174 +H -12.994044 5.693918 0.616721 +H -13.243171 2.659413 0.709835 +H -14.338334 3.693813 -0.267737 +H -7.658808 -1.578087 2.046782 +H -5.983910 -1.547891 2.558716 +H -7.080053 -0.158657 3.101279 +H 2.536581 -0.875398 3.980386 +H 3.738433 0.439310 3.950103 +H 4.231940 -1.306718 3.593526 +H 9.291600 -0.540229 2.043429 +H 9.220647 1.161190 1.449611 +H 10.059653 -0.044840 0.483102 +H 7.813469 0.574027 2.763771 +H 6.241433 -0.037622 3.283387 +H 7.597978 -1.201965 2.849672 +H 11.045279 4.864095 -1.980348 +H 12.013819 4.011184 -3.204108 +H 12.471991 4.271874 -0.201761 +H 13.469322 3.153257 -1.166835 +H 13.858948 5.207497 -2.744399 +H 12.959888 6.148434 -1.542256 diff --git a/structures_3d/KAESVJOAVNADME-UHFFFAOYSA-N.pdb b/structures_3d/KAESVJOAVNADME-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b4a4e59a44d697046a239e65a7213b42a8a4f166 --- /dev/null +++ b/structures_3d/KAESVJOAVNADME-UHFFFAOYSA-N.pdb @@ -0,0 +1,16 @@ +HETATM 1 C1 UNL 1 1.190 0.101 -0.040 1.00 0.00 C +HETATM 2 C2 UNL 1 0.285 1.137 0.009 1.00 0.00 C +HETATM 3 N1 UNL 1 -0.975 0.598 0.044 1.00 0.00 N +HETATM 4 C3 UNL 1 -0.884 -0.770 0.018 1.00 0.00 C +HETATM 5 C4 UNL 1 0.451 -1.106 -0.034 1.00 0.00 C +HETATM 6 H1 UNL 1 2.267 0.202 -0.076 1.00 0.00 H +HETATM 7 H2 UNL 1 0.428 2.209 0.022 1.00 0.00 H +HETATM 8 H3 UNL 1 -1.837 1.126 0.083 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.774 -1.384 0.039 1.00 0.00 H +HETATM 10 H5 UNL 1 0.849 -2.112 -0.065 1.00 0.00 H +CONECT 1 2 2 5 6 +CONECT 2 3 7 +CONECT 3 4 8 +CONECT 4 5 5 9 +CONECT 5 10 +END diff --git a/structures_3d/KAESVJOAVNADME-UHFFFAOYSA-N.sdf b/structures_3d/KAESVJOAVNADME-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a89354ab397366be55f7e248e0b17dba0caaf122 --- /dev/null +++ b/structures_3d/KAESVJOAVNADME-UHFFFAOYSA-N.sdf @@ -0,0 +1,25 @@ + + RDKit 3D + + 10 10 0 0 0 0 0 0 0 0999 V2000 + 1.1901 0.1005 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2847 1.1369 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9748 0.5976 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8837 -0.7697 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4505 -1.1063 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2670 0.2023 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4282 2.2090 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8368 1.1261 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7738 -1.3841 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8485 -2.1123 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 1 1 0 + 1 6 1 0 + 2 7 1 0 + 3 8 1 0 + 4 9 1 0 + 5 10 1 0 +M END diff --git a/structures_3d/KAESVJOAVNADME-UHFFFAOYSA-N.xyz b/structures_3d/KAESVJOAVNADME-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d2c3c666f84513548c4da8eccf6d3e2dfb642851 --- /dev/null +++ b/structures_3d/KAESVJOAVNADME-UHFFFAOYSA-N.xyz @@ -0,0 +1,12 @@ +10 + +C 1.190141 0.100515 -0.039861 +C 0.284720 1.136944 0.008880 +N -0.974771 0.597584 0.043900 +C -0.883743 -0.769712 0.018093 +C 0.450542 -1.106338 -0.034031 +H 2.267048 0.202331 -0.075740 +H 0.428157 2.208995 0.021624 +H -1.836846 1.126082 0.082728 +H -1.773785 -1.384057 0.038976 +H 0.848538 -2.112344 -0.064569 diff --git a/structures_3d/KBJMLQFLOWQJNF-UHFFFAOYSA-N.pdb b/structures_3d/KBJMLQFLOWQJNF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c5f536f0367a3c582cb2d8c93b0cee9e74d73dd --- /dev/null +++ b/structures_3d/KBJMLQFLOWQJNF-UHFFFAOYSA-N.pdb @@ -0,0 +1,6 @@ +HETATM 1 N1 UNL 1 0.000 0.000 0.096 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -0.265 0.998 0.786 1.00 0.00 O +HETATM 3 O2 UNL 1 -0.904 -0.584 -0.525 1.00 0.00 O1- +HETATM 4 O3 UNL 1 1.169 -0.414 0.027 1.00 0.00 O1- +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/KBJMLQFLOWQJNF-UHFFFAOYSA-N.sdf b/structures_3d/KBJMLQFLOWQJNF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bc451cb751e59c2ac508b49fc1b8fba7057f6865 --- /dev/null +++ b/structures_3d/KBJMLQFLOWQJNF-UHFFFAOYSA-N.sdf @@ -0,0 +1,13 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2653 0.9981 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9037 -0.5837 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1689 -0.4145 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 3 1 1 3 -1 4 -1 +M END diff --git a/structures_3d/KBJMLQFLOWQJNF-UHFFFAOYSA-N.xyz b/structures_3d/KBJMLQFLOWQJNF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..763a27c1a3234ea5fd0db2a7ee5bbf3db18d7a5e --- /dev/null +++ b/structures_3d/KBJMLQFLOWQJNF-UHFFFAOYSA-N.xyz @@ -0,0 +1,6 @@ +4 + +N 0.000000 0.000000 0.096019 +O -0.265293 0.998148 0.786191 +O -0.903657 -0.583656 -0.525083 +O 1.168950 -0.414492 0.026948 diff --git a/structures_3d/KBZOBZZJRDLBOX-UHFFFAOYSA-K.pdb b/structures_3d/KBZOBZZJRDLBOX-UHFFFAOYSA-K.pdb new file mode 100644 index 0000000000000000000000000000000000000000..05612fbac038df8a037254c8ca87b81587f3eadc --- /dev/null +++ b/structures_3d/KBZOBZZJRDLBOX-UHFFFAOYSA-K.pdb @@ -0,0 +1,139 @@ +HETATM 1 C1 UNL 1 -3.170 0.283 4.273 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.144 -0.556 5.032 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.699 -0.094 4.831 1.00 0.00 C +HETATM 4 C4 UNL 1 0.072 -0.862 3.751 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.412 -0.684 2.310 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.368 0.749 1.776 1.00 0.00 C +HETATM 7 C7 UNL 1 1.015 1.408 1.714 1.00 0.00 C +HETATM 8 C8 UNL 1 1.968 0.795 0.680 1.00 0.00 C +HETATM 9 C9 UNL 1 2.951 -0.209 1.283 1.00 0.00 C +HETATM 10 C10 UNL 1 3.826 -0.928 0.249 1.00 0.00 C +HETATM 11 C11 UNL 1 4.782 -0.017 -0.532 1.00 0.00 C +HETATM 12 C12 UNL 1 4.242 0.368 -1.914 1.00 0.00 C +HETATM 13 C13 UNL 1 5.206 1.266 -2.698 1.00 0.00 C +HETATM 14 C14 UNL 1 6.048 0.538 -3.754 1.00 0.00 C +HETATM 15 C15 UNL 1 7.011 -0.499 -3.177 1.00 0.00 C +HETATM 16 C16 UNL 1 7.893 -1.168 -4.238 1.00 0.00 C +HETATM 17 C17 UNL 1 8.833 -0.237 -5.012 1.00 0.00 C +HETATM 18 C18 UNL 1 9.776 0.617 -4.159 1.00 0.00 C +HETATM 19 C19 UNL 1 10.722 -0.210 -3.288 1.00 0.00 C +HETATM 20 C20 UNL 1 11.704 0.679 -2.539 1.00 0.00 C +HETATM 21 O1 UNL 1 -4.469 -0.255 4.562 1.00 0.00 O +HETATM 22 C21 UNL 1 -5.392 0.299 3.700 1.00 0.00 C +HETATM 23 C22 UNL 1 -5.903 1.548 4.011 1.00 0.00 C +HETATM 24 C23 UNL 1 -6.814 2.152 3.143 1.00 0.00 C +HETATM 25 C24 UNL 1 -7.247 1.497 1.951 1.00 0.00 C +HETATM 26 C25 UNL 1 -8.155 2.044 1.033 1.00 0.00 C +HETATM 27 C26 UNL 1 -8.543 1.357 -0.124 1.00 0.00 C +HETATM 28 C27 UNL 1 -8.055 0.074 -0.448 1.00 0.00 C +HETATM 29 C28 UNL 1 -8.425 -0.652 -1.619 1.00 0.00 C +HETATM 30 C29 UNL 1 -7.899 -1.922 -1.886 1.00 0.00 C +HETATM 31 C30 UNL 1 -6.996 -2.500 -0.990 1.00 0.00 C +HETATM 32 C31 UNL 1 -6.600 -1.818 0.195 1.00 0.00 C +HETATM 33 C32 UNL 1 -5.700 -2.362 1.130 1.00 0.00 C +HETATM 34 C33 UNL 1 -5.315 -1.675 2.277 1.00 0.00 C +HETATM 35 C34 UNL 1 -5.810 -0.399 2.553 1.00 0.00 C +HETATM 36 C35 UNL 1 -6.736 0.197 1.655 1.00 0.00 C +HETATM 37 C36 UNL 1 -7.133 -0.518 0.464 1.00 0.00 C +HETATM 38 S1 UNL 1 -6.329 -4.160 -1.396 1.00 0.00 S +HETATM 39 O2 UNL 1 -6.771 -4.983 -0.269 1.00 0.00 O +HETATM 40 O3 UNL 1 -4.885 -3.932 -1.465 1.00 0.00 O +HETATM 41 O4 UNL 1 -6.940 -4.516 -2.674 1.00 0.00 O1- +HETATM 42 S2 UNL 1 -9.603 0.045 -2.839 1.00 0.00 S +HETATM 43 O5 UNL 1 -9.723 -0.979 -3.875 1.00 0.00 O +HETATM 44 O6 UNL 1 -10.821 0.242 -2.055 1.00 0.00 O +HETATM 45 O7 UNL 1 -8.938 1.268 -3.286 1.00 0.00 O1- +HETATM 46 S3 UNL 1 -7.386 3.824 3.611 1.00 0.00 S +HETATM 47 O8 UNL 1 -8.827 3.655 3.772 1.00 0.00 O +HETATM 48 O9 UNL 1 -6.675 4.107 4.860 1.00 0.00 O +HETATM 49 O10 UNL 1 -6.955 4.653 2.488 1.00 0.00 O1- +HETATM 50 H1 UNL 1 -2.973 0.249 3.197 1.00 0.00 H +HETATM 51 H2 UNL 1 -3.118 1.324 4.613 1.00 0.00 H +HETATM 52 H3 UNL 1 -2.259 -1.617 4.776 1.00 0.00 H +HETATM 53 H4 UNL 1 -2.388 -0.490 6.101 1.00 0.00 H +HETATM 54 H5 UNL 1 -0.652 0.986 4.653 1.00 0.00 H +HETATM 55 H6 UNL 1 -0.166 -0.265 5.776 1.00 0.00 H +HETATM 56 H7 UNL 1 0.041 -1.933 3.992 1.00 0.00 H +HETATM 57 H8 UNL 1 1.128 -0.575 3.818 1.00 0.00 H +HETATM 58 H9 UNL 1 -1.438 -1.061 2.226 1.00 0.00 H +HETATM 59 H10 UNL 1 0.182 -1.331 1.655 1.00 0.00 H +HETATM 60 H11 UNL 1 -0.806 0.755 0.770 1.00 0.00 H +HETATM 61 H12 UNL 1 -1.021 1.385 2.385 1.00 0.00 H +HETATM 62 H13 UNL 1 0.847 2.454 1.423 1.00 0.00 H +HETATM 63 H14 UNL 1 1.478 1.446 2.706 1.00 0.00 H +HETATM 64 H15 UNL 1 2.547 1.617 0.244 1.00 0.00 H +HETATM 65 H16 UNL 1 1.402 0.335 -0.138 1.00 0.00 H +HETATM 66 H17 UNL 1 2.408 -0.976 1.842 1.00 0.00 H +HETATM 67 H18 UNL 1 3.595 0.304 2.008 1.00 0.00 H +HETATM 68 H19 UNL 1 4.435 -1.656 0.801 1.00 0.00 H +HETATM 69 H20 UNL 1 3.197 -1.512 -0.434 1.00 0.00 H +HETATM 70 H21 UNL 1 5.014 0.882 0.051 1.00 0.00 H +HETATM 71 H22 UNL 1 5.728 -0.553 -0.659 1.00 0.00 H +HETATM 72 H23 UNL 1 3.999 -0.531 -2.493 1.00 0.00 H +HETATM 73 H24 UNL 1 3.301 0.914 -1.787 1.00 0.00 H +HETATM 74 H25 UNL 1 5.860 1.825 -2.018 1.00 0.00 H +HETATM 75 H26 UNL 1 4.607 2.016 -3.231 1.00 0.00 H +HETATM 76 H27 UNL 1 5.383 0.055 -4.480 1.00 0.00 H +HETATM 77 H28 UNL 1 6.611 1.300 -4.303 1.00 0.00 H +HETATM 78 H29 UNL 1 6.435 -1.294 -2.689 1.00 0.00 H +HETATM 79 H30 UNL 1 7.635 -0.042 -2.402 1.00 0.00 H +HETATM 80 H31 UNL 1 7.248 -1.683 -4.961 1.00 0.00 H +HETATM 81 H32 UNL 1 8.484 -1.954 -3.752 1.00 0.00 H +HETATM 82 H33 UNL 1 8.241 0.428 -5.651 1.00 0.00 H +HETATM 83 H34 UNL 1 9.434 -0.850 -5.696 1.00 0.00 H +HETATM 84 H35 UNL 1 10.369 1.244 -4.835 1.00 0.00 H +HETATM 85 H36 UNL 1 9.197 1.305 -3.532 1.00 0.00 H +HETATM 86 H37 UNL 1 10.155 -0.797 -2.558 1.00 0.00 H +HETATM 87 H38 UNL 1 11.281 -0.916 -3.912 1.00 0.00 H +HETATM 88 H39 UNL 1 11.177 1.379 -1.883 1.00 0.00 H +HETATM 89 H40 UNL 1 12.321 1.257 -3.235 1.00 0.00 H +HETATM 90 H41 UNL 1 12.371 0.070 -1.921 1.00 0.00 H +HETATM 91 H42 UNL 1 -5.585 2.053 4.918 1.00 0.00 H +HETATM 92 H43 UNL 1 -8.588 3.030 1.195 1.00 0.00 H +HETATM 93 H44 UNL 1 -9.252 1.862 -0.780 1.00 0.00 H +HETATM 94 H45 UNL 1 -8.191 -2.457 -2.786 1.00 0.00 H +HETATM 95 H46 UNL 1 -5.270 -3.350 0.981 1.00 0.00 H +HETATM 96 H47 UNL 1 -4.618 -2.161 2.953 1.00 0.00 H +CONECT 1 2 21 50 51 +CONECT 2 3 52 53 +CONECT 3 4 54 55 +CONECT 4 5 56 57 +CONECT 5 6 58 59 +CONECT 6 7 60 61 +CONECT 7 8 62 63 +CONECT 8 9 64 65 +CONECT 9 10 66 67 +CONECT 10 11 68 69 +CONECT 11 12 70 71 +CONECT 12 13 72 73 +CONECT 13 14 74 75 +CONECT 14 15 76 77 +CONECT 15 16 78 79 +CONECT 16 17 80 81 +CONECT 17 18 82 83 +CONECT 18 19 84 85 +CONECT 19 20 86 87 +CONECT 20 88 89 90 +CONECT 21 22 +CONECT 22 23 23 35 +CONECT 23 24 91 +CONECT 24 25 25 46 +CONECT 25 26 36 +CONECT 26 27 27 92 +CONECT 27 28 93 +CONECT 28 29 29 37 +CONECT 29 30 42 +CONECT 30 31 31 94 +CONECT 31 32 38 +CONECT 32 33 33 37 +CONECT 33 34 95 +CONECT 34 35 35 96 +CONECT 35 36 +CONECT 36 37 37 +CONECT 38 39 39 40 40 +CONECT 38 41 +CONECT 42 43 43 44 44 +CONECT 42 45 +CONECT 46 47 47 48 48 +CONECT 46 49 +END diff --git a/structures_3d/KBZOBZZJRDLBOX-UHFFFAOYSA-K.sdf b/structures_3d/KBZOBZZJRDLBOX-UHFFFAOYSA-K.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5af15df0dcb93ae1ffb2bc8cc93fb18865453dbe --- /dev/null +++ b/structures_3d/KBZOBZZJRDLBOX-UHFFFAOYSA-K.sdf @@ -0,0 +1,201 @@ + + RDKit 3D + + 96 99 0 0 0 0 0 0 0 0999 V2000 + -3.1697 0.2827 4.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1440 -0.5564 5.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6990 -0.0939 4.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0721 -0.8623 3.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4122 -0.6839 2.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3683 0.7493 1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0147 1.4084 1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9677 0.7948 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9513 -0.2086 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8263 -0.9281 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7815 -0.0173 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2418 0.3676 -1.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2062 1.2659 -2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0478 0.5380 -3.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0114 -0.4994 -3.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8933 -1.1679 -4.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8331 -0.2374 -5.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7755 0.6166 -4.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7225 -0.2098 -3.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7042 0.6787 -2.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4694 -0.2548 4.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3916 0.2994 3.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9026 1.5484 4.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8140 2.1524 3.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2469 1.4966 1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1553 2.0439 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5432 1.3570 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0550 0.0743 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4245 -0.6519 -1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8994 -1.9225 -1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9963 -2.5000 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6002 -1.8183 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6995 -2.3616 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3155 -1.6748 2.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8104 -0.3988 2.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7364 0.1969 1.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1335 -0.5176 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3291 -4.1597 -1.3956 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7705 -4.9825 -0.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8853 -3.9325 -1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9401 -4.5161 -2.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6030 0.0451 -2.8393 S 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7226 -0.9794 -3.8754 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8207 0.2420 -2.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9381 1.2679 -3.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3862 3.8244 3.6106 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8267 3.6549 3.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6752 4.1069 4.8604 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9549 4.6525 2.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9726 0.2487 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1178 1.3243 4.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2591 -1.6168 4.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3882 -0.4898 6.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6516 0.9860 4.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1663 -0.2649 5.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0413 -1.9325 3.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1276 -0.5753 3.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4376 -1.0614 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1822 -1.3308 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8061 0.7548 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0214 1.3848 2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8473 2.4541 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4780 1.4456 2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5470 1.6174 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4022 0.3345 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4077 -0.9756 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5953 0.3039 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4351 -1.6564 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1975 -1.5117 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0145 0.8822 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7281 -0.5533 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9987 -0.5313 -2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3015 0.9140 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8600 1.8250 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6075 2.0161 -3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3826 0.0555 -4.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6111 1.3005 -4.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4354 -1.2937 -2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6351 -0.0420 -2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2483 -1.6833 -4.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4845 -1.9535 -3.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2410 0.4282 -5.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4338 -0.8498 -5.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3690 1.2445 -4.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1969 1.3047 -3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1552 -0.7968 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2812 -0.9165 -3.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1773 1.3789 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3206 1.2566 -3.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3709 0.0696 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5848 2.0535 4.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5878 3.0299 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2515 1.8615 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1915 -2.4568 -2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2702 -3.3504 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6179 -2.1611 2.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 1 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 2 0 + 31 38 1 0 + 38 39 2 0 + 38 40 2 0 + 38 41 1 0 + 29 42 1 0 + 42 43 2 0 + 42 44 2 0 + 42 45 1 0 + 24 46 1 0 + 46 47 2 0 + 46 48 2 0 + 46 49 1 0 + 22 35 1 0 + 25 36 1 0 + 37 28 1 0 + 32 37 1 0 + 1 50 1 0 + 1 51 1 0 + 2 52 1 0 + 2 53 1 0 + 3 54 1 0 + 3 55 1 0 + 4 56 1 0 + 4 57 1 0 + 5 58 1 0 + 5 59 1 0 + 6 60 1 0 + 6 61 1 0 + 7 62 1 0 + 7 63 1 0 + 8 64 1 0 + 8 65 1 0 + 9 66 1 0 + 9 67 1 0 + 10 68 1 0 + 10 69 1 0 + 11 70 1 0 + 11 71 1 0 + 12 72 1 0 + 12 73 1 0 + 13 74 1 0 + 13 75 1 0 + 14 76 1 0 + 14 77 1 0 + 15 78 1 0 + 15 79 1 0 + 16 80 1 0 + 16 81 1 0 + 17 82 1 0 + 17 83 1 0 + 18 84 1 0 + 18 85 1 0 + 19 86 1 0 + 19 87 1 0 + 20 88 1 0 + 20 89 1 0 + 20 90 1 0 + 23 91 1 0 + 26 92 1 0 + 27 93 1 0 + 30 94 1 0 + 33 95 1 0 + 34 96 1 0 +M CHG 3 41 -1 45 -1 49 -1 +M END diff --git a/structures_3d/KBZOBZZJRDLBOX-UHFFFAOYSA-K.xyz b/structures_3d/KBZOBZZJRDLBOX-UHFFFAOYSA-K.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5017b9b63289bdf2159c0487090d8b8e6b8304b6 --- /dev/null +++ b/structures_3d/KBZOBZZJRDLBOX-UHFFFAOYSA-K.xyz @@ -0,0 +1,98 @@ +96 + +C -3.169667 0.282667 4.273217 +C -2.144004 -0.556433 5.031902 +C -0.698982 -0.093860 4.830710 +C 0.072120 -0.862279 3.750889 +C -0.412236 -0.683876 2.310158 +C -0.368350 0.749312 1.776236 +C 1.014653 1.408358 1.714473 +C 1.967714 0.794845 0.680217 +C 2.951342 -0.208612 1.282912 +C 3.826306 -0.928059 0.249090 +C 4.781526 -0.017302 -0.531503 +C 4.241802 0.367590 -1.914490 +C 5.206214 1.265925 -2.698355 +C 6.047792 0.537969 -3.753846 +C 7.011423 -0.499390 -3.177473 +C 7.893317 -1.167866 -4.237985 +C 8.833133 -0.237414 -5.011892 +C 9.775516 0.616603 -4.158787 +C 10.722461 -0.209769 -3.288108 +C 11.704166 0.678715 -2.539431 +O -4.469365 -0.254847 4.561624 +C -5.391604 0.299364 3.700349 +C -5.902629 1.548393 4.011352 +C -6.814035 2.152418 3.143242 +C -7.246882 1.496584 1.951416 +C -8.155271 2.043906 1.032560 +C -8.543245 1.357038 -0.123572 +C -8.054976 0.074285 -0.447757 +C -8.424515 -0.651944 -1.619389 +C -7.899399 -1.922484 -1.885786 +C -6.996314 -2.499974 -0.989617 +C -6.600217 -1.818332 0.194688 +C -5.699547 -2.361562 1.130410 +C -5.315482 -1.674790 2.276626 +C -5.810433 -0.398834 2.553259 +C -6.736373 0.196896 1.654788 +C -7.133484 -0.517578 0.464021 +S -6.329098 -4.159743 -1.395618 +O -6.770511 -4.982538 -0.269437 +O -4.885317 -3.932492 -1.465187 +O -6.940086 -4.516135 -2.673589 +S -9.602957 0.045135 -2.839318 +O -9.722573 -0.979391 -3.875429 +O -10.820652 0.242018 -2.054806 +O -8.938103 1.267945 -3.286342 +S -7.386160 3.824373 3.610577 +O -8.826737 3.654888 3.772118 +O -6.675226 4.106889 4.860402 +O -6.954902 4.652508 2.488375 +H -2.972610 0.248747 3.197366 +H -3.117750 1.324275 4.613316 +H -2.259122 -1.616839 4.776200 +H -2.388206 -0.489819 6.100576 +H -0.651604 0.986048 4.653298 +H -0.166251 -0.264886 5.775664 +H 0.041271 -1.932511 3.992414 +H 1.127574 -0.575257 3.817758 +H -1.437594 -1.061438 2.226021 +H 0.182231 -1.330817 1.655083 +H -0.806118 0.754773 0.769787 +H -1.021391 1.384791 2.384825 +H 0.847284 2.454090 1.423383 +H 1.478048 1.445643 2.706284 +H 2.547011 1.617374 0.244344 +H 1.402210 0.334513 -0.137994 +H 2.407707 -0.975609 1.841982 +H 3.595264 0.303902 2.008459 +H 4.435094 -1.656442 0.800670 +H 3.197476 -1.511710 -0.433637 +H 5.014484 0.882176 0.050594 +H 5.728057 -0.553288 -0.658902 +H 3.998678 -0.531263 -2.493289 +H 3.301472 0.914043 -1.787355 +H 5.859960 1.824987 -2.018392 +H 4.607452 2.016140 -3.231266 +H 5.382588 0.055493 -4.480444 +H 6.611121 1.300461 -4.303400 +H 6.435419 -1.293735 -2.689386 +H 7.635115 -0.041995 -2.401598 +H 7.248268 -1.683319 -4.960925 +H 8.484499 -1.953541 -3.752289 +H 8.240985 0.428215 -5.650879 +H 9.433843 -0.849833 -5.696451 +H 10.369016 1.244496 -4.835435 +H 9.196916 1.304663 -3.531823 +H 10.155150 -0.796842 -2.558079 +H 11.281235 -0.916462 -3.912384 +H 11.177267 1.378937 -1.883344 +H 12.320595 1.256559 -3.235438 +H 12.370861 0.069587 -1.921028 +H -5.584762 2.053461 4.917501 +H -8.587800 3.029917 1.195254 +H -9.251507 1.861538 -0.779639 +H -8.191499 -2.456850 -2.786366 +H -5.270180 -3.350423 0.981281 +H -4.617907 -2.161069 2.953148 diff --git a/structures_3d/KCCIMXJIZJBZPX-UHFFFAOYSA-N.pdb b/structures_3d/KCCIMXJIZJBZPX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eee56bead0333e3a4454e6c2bfb3e450eaec005b --- /dev/null +++ b/structures_3d/KCCIMXJIZJBZPX-UHFFFAOYSA-N.pdb @@ -0,0 +1,28 @@ +HETATM 1 C1 UNL 1 3.521 0.159 1.128 1.00 0.00 C +HETATM 2 C2 UNL 1 2.726 -0.232 0.124 1.00 0.00 C +HETATM 3 C3 UNL 1 1.474 0.488 -0.288 1.00 0.00 C +HETATM 4 C4 UNL 1 0.241 -0.400 -0.121 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.030 0.326 -0.563 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.236 -0.545 -0.409 1.00 0.00 C +HETATM 7 C7 UNL 1 -3.591 0.049 -0.129 1.00 0.00 C +HETATM 8 O1 UNL 1 -2.802 -0.556 0.906 1.00 0.00 O +HETATM 9 H1 UNL 1 3.298 1.039 1.723 1.00 0.00 H +HETATM 10 H2 UNL 1 4.417 -0.401 1.377 1.00 0.00 H +HETATM 11 H3 UNL 1 2.995 -1.120 -0.445 1.00 0.00 H +HETATM 12 H4 UNL 1 1.577 0.788 -1.338 1.00 0.00 H +HETATM 13 H5 UNL 1 1.348 1.408 0.295 1.00 0.00 H +HETATM 14 H6 UNL 1 0.141 -0.709 0.927 1.00 0.00 H +HETATM 15 H7 UNL 1 0.359 -1.321 -0.708 1.00 0.00 H +HETATM 16 H8 UNL 1 -1.147 1.251 0.016 1.00 0.00 H +HETATM 17 H9 UNL 1 -0.942 0.617 -1.617 1.00 0.00 H +HETATM 18 H10 UNL 1 -2.180 -1.478 -0.954 1.00 0.00 H +HETATM 19 H11 UNL 1 -4.468 -0.489 -0.465 1.00 0.00 H +HETATM 20 H12 UNL 1 -3.700 1.126 -0.110 1.00 0.00 H +CONECT 1 2 2 9 10 +CONECT 2 3 11 +CONECT 3 4 12 13 +CONECT 4 5 14 15 +CONECT 5 6 16 17 +CONECT 6 7 8 18 +CONECT 7 8 19 20 +END diff --git a/structures_3d/KCCIMXJIZJBZPX-UHFFFAOYSA-N.sdf b/structures_3d/KCCIMXJIZJBZPX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bfec2a2034365b799902ed8b0c6b931f92fc486e --- /dev/null +++ b/structures_3d/KCCIMXJIZJBZPX-UHFFFAOYSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 3.5209 0.1592 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7262 -0.2321 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4743 0.4878 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2408 -0.4004 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0302 0.3264 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2363 -0.5451 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5911 0.0493 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8018 -0.5558 0.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2982 1.0391 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4167 -0.4010 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9945 -1.1204 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5772 0.7880 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3478 1.4082 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1415 -0.7090 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3593 -1.3210 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1467 1.2509 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9425 0.6174 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1803 -1.4783 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4683 -0.4895 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7002 1.1262 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 6 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 3 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 7 19 1 0 + 7 20 1 0 +M END diff --git a/structures_3d/KCCIMXJIZJBZPX-UHFFFAOYSA-N.xyz b/structures_3d/KCCIMXJIZJBZPX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4d8c0611dfb2c5b19122cddd368a3158a92d5907 --- /dev/null +++ b/structures_3d/KCCIMXJIZJBZPX-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 3.520865 0.159218 1.127533 +C 2.726244 -0.232077 0.123520 +C 1.474319 0.487805 -0.288023 +C 0.240797 -0.400431 -0.121339 +C -1.030225 0.326361 -0.563280 +C -2.236350 -0.545078 -0.409219 +C -3.591090 0.049317 -0.129486 +O -2.801780 -0.555756 0.906057 +H 3.298216 1.039139 1.723106 +H 4.416721 -0.401015 1.377354 +H 2.994543 -1.120365 -0.445075 +H 1.577176 0.788014 -1.337696 +H 1.347784 1.408204 0.295117 +H 0.141476 -0.709046 0.927420 +H 0.359303 -1.320987 -0.707582 +H -1.146729 1.250908 0.015613 +H -0.942451 0.617412 -1.616591 +H -2.180296 -1.478314 -0.953608 +H -4.468279 -0.489484 -0.464841 +H -3.700244 1.126176 -0.109887 diff --git a/structures_3d/KCEGJGDGMRAJEP-UHFFFAOYSA-F.pdb b/structures_3d/KCEGJGDGMRAJEP-UHFFFAOYSA-F.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ff0b19f481da446a698cbb972c657c56b78863e2 --- /dev/null +++ b/structures_3d/KCEGJGDGMRAJEP-UHFFFAOYSA-F.pdb @@ -0,0 +1,217 @@ +HETATM 1 O1 UNL 1 -3.930 2.193 0.741 1.00 0.00 O +HETATM 2 C1 UNL 1 -5.124 1.933 0.126 1.00 0.00 C +HETATM 3 C2 UNL 1 -5.613 2.867 -0.799 1.00 0.00 C +HETATM 4 C3 UNL 1 -4.928 4.143 -1.248 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.946 4.918 -0.392 1.00 0.00 C +HETATM 6 C5 UNL 1 -4.402 5.729 0.653 1.00 0.00 C +HETATM 7 C6 UNL 1 -3.529 6.640 1.275 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.185 6.757 0.868 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.687 5.938 -0.156 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.586 5.023 -0.751 1.00 0.00 C +HETATM 11 O2 UNL 1 -2.138 4.232 -1.786 1.00 0.00 O +HETATM 12 C10 UNL 1 -0.336 6.203 -0.803 1.00 0.00 C +HETATM 13 C11 UNL 1 0.902 6.399 0.045 1.00 0.00 C +HETATM 14 C12 UNL 1 1.426 7.696 0.228 1.00 0.00 C +HETATM 15 C13 UNL 1 2.676 7.880 0.835 1.00 0.00 C +HETATM 16 C14 UNL 1 3.397 6.783 1.320 1.00 0.00 C +HETATM 17 C15 UNL 1 2.881 5.474 1.192 1.00 0.00 C +HETATM 18 C16 UNL 1 1.647 5.305 0.530 1.00 0.00 C +HETATM 19 O3 UNL 1 1.132 4.055 0.302 1.00 0.00 O +HETATM 20 C17 UNL 1 3.676 4.321 1.779 1.00 0.00 C +HETATM 21 C18 UNL 1 4.697 3.691 0.854 1.00 0.00 C +HETATM 22 C19 UNL 1 6.035 4.117 0.899 1.00 0.00 C +HETATM 23 C20 UNL 1 6.986 3.528 0.059 1.00 0.00 C +HETATM 24 C21 UNL 1 6.617 2.564 -0.888 1.00 0.00 C +HETATM 25 C22 UNL 1 5.282 2.129 -0.970 1.00 0.00 C +HETATM 26 C23 UNL 1 4.358 2.664 -0.047 1.00 0.00 C +HETATM 27 O4 UNL 1 3.078 2.163 0.005 1.00 0.00 O +HETATM 28 C24 UNL 1 4.847 1.185 -2.080 1.00 0.00 C +HETATM 29 C25 UNL 1 5.237 -0.273 -1.940 1.00 0.00 C +HETATM 30 C26 UNL 1 6.110 -0.828 -2.892 1.00 0.00 C +HETATM 31 C27 UNL 1 6.482 -2.170 -2.817 1.00 0.00 C +HETATM 32 C28 UNL 1 6.026 -2.974 -1.764 1.00 0.00 C +HETATM 33 C29 UNL 1 5.172 -2.440 -0.775 1.00 0.00 C +HETATM 34 C30 UNL 1 4.946 -3.243 0.490 1.00 0.00 C +HETATM 35 C31 UNL 1 4.099 -4.499 0.443 1.00 0.00 C +HETATM 36 C32 UNL 1 2.691 -4.466 0.493 1.00 0.00 C +HETATM 37 C33 UNL 1 1.911 -5.625 0.738 1.00 0.00 C +HETATM 38 C34 UNL 1 0.446 -5.522 1.152 1.00 0.00 C +HETATM 39 C35 UNL 1 -0.699 -5.952 0.246 1.00 0.00 C +HETATM 40 C36 UNL 1 -1.752 -5.046 -0.071 1.00 0.00 C +HETATM 41 C37 UNL 1 -2.972 -5.470 -0.635 1.00 0.00 C +HETATM 42 C38 UNL 1 -4.121 -4.556 -1.003 1.00 0.00 C +HETATM 43 C39 UNL 1 -4.864 -3.837 0.114 1.00 0.00 C +HETATM 44 C40 UNL 1 -4.739 -2.444 0.299 1.00 0.00 C +HETATM 45 C41 UNL 1 -5.467 -1.732 1.265 1.00 0.00 C +HETATM 46 C42 UNL 1 -5.274 -0.238 1.480 1.00 0.00 C +HETATM 47 C43 UNL 1 -5.805 0.713 0.412 1.00 0.00 C +HETATM 48 C44 UNL 1 -7.017 0.450 -0.260 1.00 0.00 C +HETATM 49 C45 UNL 1 -7.502 1.355 -1.205 1.00 0.00 C +HETATM 50 C46 UNL 1 -6.810 2.539 -1.470 1.00 0.00 C +HETATM 51 S1 UNL 1 -9.022 1.041 -2.144 1.00 0.00 S +HETATM 52 O5 UNL 1 -9.470 -0.275 -1.693 1.00 0.00 O +HETATM 53 O6 UNL 1 -9.890 2.149 -1.746 1.00 0.00 O +HETATM 54 O7 UNL 1 -8.564 1.095 -3.533 1.00 0.00 O1- +HETATM 55 C47 UNL 1 -6.349 -2.454 2.090 1.00 0.00 C +HETATM 56 C48 UNL 1 -6.471 -3.842 1.940 1.00 0.00 C +HETATM 57 C49 UNL 1 -5.742 -4.535 0.963 1.00 0.00 C +HETATM 58 S2 UNL 1 -7.612 -4.777 3.017 1.00 0.00 S +HETATM 59 O8 UNL 1 -8.311 -3.745 3.789 1.00 0.00 O +HETATM 60 O9 UNL 1 -8.459 -5.498 2.067 1.00 0.00 O +HETATM 61 O10 UNL 1 -6.704 -5.612 3.799 1.00 0.00 O1- +HETATM 62 O11 UNL 1 -3.838 -1.756 -0.472 1.00 0.00 O +HETATM 63 C50 UNL 1 -3.104 -6.838 -0.945 1.00 0.00 C +HETATM 64 C51 UNL 1 -2.061 -7.738 -0.704 1.00 0.00 C +HETATM 65 C52 UNL 1 -0.869 -7.310 -0.100 1.00 0.00 C +HETATM 66 S3 UNL 1 -2.314 -9.502 -1.104 1.00 0.00 S +HETATM 67 O12 UNL 1 -3.767 -9.661 -1.100 1.00 0.00 O +HETATM 68 O13 UNL 1 -1.634 -10.207 -0.020 1.00 0.00 O +HETATM 69 O14 UNL 1 -1.701 -9.628 -2.424 1.00 0.00 O1- +HETATM 70 O15 UNL 1 -1.523 -3.723 0.206 1.00 0.00 O +HETATM 71 C53 UNL 1 2.588 -6.858 0.865 1.00 0.00 C +HETATM 72 C54 UNL 1 3.988 -6.905 0.803 1.00 0.00 C +HETATM 73 C55 UNL 1 4.736 -5.747 0.568 1.00 0.00 C +HETATM 74 S4 UNL 1 4.866 -8.465 1.145 1.00 0.00 S +HETATM 75 O16 UNL 1 6.156 -8.302 0.473 1.00 0.00 O +HETATM 76 O17 UNL 1 4.009 -9.494 0.568 1.00 0.00 O +HETATM 77 O18 UNL 1 4.949 -8.481 2.606 1.00 0.00 O1- +HETATM 78 O19 UNL 1 2.079 -3.240 0.425 1.00 0.00 O +HETATM 79 C56 UNL 1 4.726 -1.106 -0.922 1.00 0.00 C +HETATM 80 O20 UNL 1 3.758 -0.568 -0.110 1.00 0.00 O +HETATM 81 S5 UNL 1 7.559 -2.874 -4.107 1.00 0.00 S +HETATM 82 O21 UNL 1 7.306 -2.021 -5.270 1.00 0.00 O +HETATM 83 O22 UNL 1 7.076 -4.242 -4.254 1.00 0.00 O +HETATM 84 O23 UNL 1 8.892 -2.737 -3.524 1.00 0.00 O1- +HETATM 85 S6 UNL 1 8.730 4.061 0.146 1.00 0.00 S +HETATM 86 O24 UNL 1 9.112 4.214 -1.255 1.00 0.00 O +HETATM 87 O25 UNL 1 8.685 5.309 0.902 1.00 0.00 O +HETATM 88 O26 UNL 1 9.372 2.956 0.857 1.00 0.00 O1- +HETATM 89 S7 UNL 1 3.376 9.557 0.994 1.00 0.00 S +HETATM 90 O27 UNL 1 3.976 9.551 2.329 1.00 0.00 O +HETATM 91 O28 UNL 1 2.226 10.446 0.853 1.00 0.00 O +HETATM 92 O29 UNL 1 4.324 9.621 -0.113 1.00 0.00 O1- +HETATM 93 S8 UNL 1 -4.217 7.806 2.496 1.00 0.00 S +HETATM 94 O30 UNL 1 -3.321 8.960 2.444 1.00 0.00 O +HETATM 95 O31 UNL 1 -5.565 8.078 1.986 1.00 0.00 O +HETATM 96 O32 UNL 1 -4.172 7.044 3.743 1.00 0.00 O1- +HETATM 97 H1 UNL 1 -4.150 2.573 1.616 1.00 0.00 H +HETATM 98 H2 UNL 1 -4.488 3.948 -2.240 1.00 0.00 H +HETATM 99 H3 UNL 1 -5.731 4.871 -1.461 1.00 0.00 H +HETATM 100 H4 UNL 1 -5.449 5.716 0.948 1.00 0.00 H +HETATM 101 H5 UNL 1 -1.559 7.527 1.315 1.00 0.00 H +HETATM 102 H6 UNL 1 -1.646 3.522 -1.325 1.00 0.00 H +HETATM 103 H7 UNL 1 -0.091 5.407 -1.518 1.00 0.00 H +HETATM 104 H8 UNL 1 -0.469 7.091 -1.438 1.00 0.00 H +HETATM 105 H9 UNL 1 0.890 8.565 -0.156 1.00 0.00 H +HETATM 106 H10 UNL 1 4.360 6.960 1.796 1.00 0.00 H +HETATM 107 H11 UNL 1 1.885 3.427 0.230 1.00 0.00 H +HETATM 108 H12 UNL 1 4.186 4.664 2.690 1.00 0.00 H +HETATM 109 H13 UNL 1 2.985 3.550 2.156 1.00 0.00 H +HETATM 110 H14 UNL 1 6.341 4.894 1.596 1.00 0.00 H +HETATM 111 H15 UNL 1 7.371 2.168 -1.559 1.00 0.00 H +HETATM 112 H16 UNL 1 3.175 1.196 -0.162 1.00 0.00 H +HETATM 113 H17 UNL 1 3.762 1.239 -2.247 1.00 0.00 H +HETATM 114 H18 UNL 1 5.272 1.589 -3.008 1.00 0.00 H +HETATM 115 H19 UNL 1 6.498 -0.223 -3.709 1.00 0.00 H +HETATM 116 H20 UNL 1 6.365 -4.005 -1.708 1.00 0.00 H +HETATM 117 H21 UNL 1 4.568 -2.614 1.303 1.00 0.00 H +HETATM 118 H22 UNL 1 5.947 -3.514 0.863 1.00 0.00 H +HETATM 119 H23 UNL 1 0.342 -6.120 2.075 1.00 0.00 H +HETATM 120 H24 UNL 1 0.269 -4.504 1.517 1.00 0.00 H +HETATM 121 H25 UNL 1 -4.880 -5.124 -1.566 1.00 0.00 H +HETATM 122 H26 UNL 1 -3.743 -3.842 -1.743 1.00 0.00 H +HETATM 123 H27 UNL 1 -5.747 0.049 2.426 1.00 0.00 H +HETATM 124 H28 UNL 1 -4.198 -0.081 1.629 1.00 0.00 H +HETATM 125 H29 UNL 1 -7.574 -0.466 -0.061 1.00 0.00 H +HETATM 126 H30 UNL 1 -7.208 3.205 -2.232 1.00 0.00 H +HETATM 127 H31 UNL 1 -6.926 -1.947 2.857 1.00 0.00 H +HETATM 128 H32 UNL 1 -5.869 -5.612 0.876 1.00 0.00 H +HETATM 129 H33 UNL 1 -4.265 -1.652 -1.349 1.00 0.00 H +HETATM 130 H34 UNL 1 -4.023 -7.221 -1.386 1.00 0.00 H +HETATM 131 H35 UNL 1 -0.109 -8.053 0.132 1.00 0.00 H +HETATM 132 H36 UNL 1 -2.354 -3.215 0.154 1.00 0.00 H +HETATM 133 H37 UNL 1 2.050 -7.772 1.103 1.00 0.00 H +HETATM 134 H38 UNL 1 5.820 -5.817 0.564 1.00 0.00 H +HETATM 135 H39 UNL 1 1.824 -3.136 -0.520 1.00 0.00 H +HETATM 136 H40 UNL 1 3.432 -1.261 0.504 1.00 0.00 H +CONECT 1 2 97 +CONECT 2 3 47 47 +CONECT 3 4 50 50 +CONECT 4 5 98 99 +CONECT 5 6 6 10 +CONECT 6 7 100 +CONECT 7 8 8 93 +CONECT 8 9 101 +CONECT 9 10 10 12 +CONECT 10 11 +CONECT 11 102 +CONECT 12 13 103 104 +CONECT 13 14 14 18 +CONECT 14 15 105 +CONECT 15 16 16 89 +CONECT 16 17 106 +CONECT 17 18 18 20 +CONECT 18 19 +CONECT 19 107 +CONECT 20 21 108 109 +CONECT 21 22 22 26 +CONECT 22 23 110 +CONECT 23 24 24 85 +CONECT 24 25 111 +CONECT 25 26 26 28 +CONECT 26 27 +CONECT 27 112 +CONECT 28 29 113 114 +CONECT 29 30 30 79 +CONECT 30 31 115 +CONECT 31 32 32 81 +CONECT 32 33 116 +CONECT 33 34 79 79 +CONECT 34 35 117 118 +CONECT 35 36 36 73 +CONECT 36 37 78 +CONECT 37 38 71 71 +CONECT 38 39 119 120 +CONECT 39 40 40 65 +CONECT 40 41 70 +CONECT 41 42 63 63 +CONECT 42 43 121 122 +CONECT 43 44 44 57 +CONECT 44 45 62 +CONECT 45 46 55 55 +CONECT 46 47 123 124 +CONECT 47 48 +CONECT 48 49 49 125 +CONECT 49 50 51 +CONECT 50 126 +CONECT 51 52 52 53 53 +CONECT 51 54 +CONECT 55 56 127 +CONECT 56 57 57 58 +CONECT 57 128 +CONECT 58 59 59 60 60 +CONECT 58 61 +CONECT 62 129 +CONECT 63 64 130 +CONECT 64 65 65 66 +CONECT 65 131 +CONECT 66 67 67 68 68 +CONECT 66 69 +CONECT 70 132 +CONECT 71 72 133 +CONECT 72 73 73 74 +CONECT 73 134 +CONECT 74 75 75 76 76 +CONECT 74 77 +CONECT 78 135 +CONECT 79 80 +CONECT 80 136 +CONECT 81 82 82 83 83 +CONECT 81 84 +CONECT 85 86 86 87 87 +CONECT 85 88 +CONECT 89 90 90 91 91 +CONECT 89 92 +CONECT 93 94 94 95 95 +CONECT 93 96 +END diff --git a/structures_3d/KCEGJGDGMRAJEP-UHFFFAOYSA-F.sdf b/structures_3d/KCEGJGDGMRAJEP-UHFFFAOYSA-F.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f5bc2f1e0978cc49d0c9dbc60770675aaedbd6d7 --- /dev/null +++ b/structures_3d/KCEGJGDGMRAJEP-UHFFFAOYSA-F.sdf @@ -0,0 +1,286 @@ + + RDKit 3D + +136144 0 0 0 0 0 0 0 0999 V2000 + -3.9295 2.1929 0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1236 1.9328 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6131 2.8669 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9281 4.1434 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9456 4.9180 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4023 5.7290 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5290 6.6398 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1854 6.7567 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6868 5.9385 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5861 5.0229 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1383 4.2322 -1.7863 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3361 6.2028 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9021 6.3991 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4257 7.6962 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6764 7.8796 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3969 6.7834 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8813 5.4737 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6469 5.3055 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1320 4.0551 0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6758 4.3209 1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6973 3.6913 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0352 4.1169 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9856 3.5276 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6166 2.5641 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2818 2.1288 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3583 2.6637 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0784 2.1629 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8473 1.1852 -2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2374 -0.2725 -1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1095 -0.8284 -2.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4816 -2.1701 -2.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0255 -2.9742 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1722 -2.4404 -0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9456 -3.2429 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0986 -4.4993 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6911 -4.4661 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9111 -5.6248 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4458 -5.5218 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6994 -5.9517 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7521 -5.0464 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9718 -5.4702 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1215 -4.5563 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8637 -3.8371 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7393 -2.4437 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4672 -1.7319 1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2742 -0.2385 1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8049 0.7131 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0167 0.4503 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5015 1.3547 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8099 2.5394 -1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0218 1.0410 -2.1436 S 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4696 -0.2752 -1.6929 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8901 2.1495 -1.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5645 1.0949 -3.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3487 -2.4540 2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4715 -3.8415 1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7419 -4.5348 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6116 -4.7769 3.0174 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3109 -3.7455 3.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4595 -5.4978 2.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7040 -5.6116 3.7987 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8383 -1.7562 -0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1042 -6.8375 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0607 -7.7384 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8689 -7.3103 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3145 -9.5016 -1.1037 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7674 -9.6607 -1.0999 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6344 -10.2073 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7009 -9.6279 -2.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5226 -3.7228 0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5885 -6.8579 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9879 -6.9046 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7358 -5.7470 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8655 -8.4650 1.1452 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1559 -8.3025 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0093 -9.4939 0.5678 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9491 -8.4811 2.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0791 -3.2402 0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7259 -1.1061 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7576 -0.5676 -0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5593 -2.8744 -4.1069 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3064 -2.0214 -5.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0758 -4.2421 -4.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8921 -2.7374 -3.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7296 4.0608 0.1457 S 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1116 4.2140 -1.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6854 5.3092 0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3719 2.9559 0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3762 9.5575 0.9941 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9756 9.5507 2.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2261 10.4461 0.8532 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3244 9.6213 -0.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2171 7.8063 2.4965 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3209 8.9596 2.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5654 8.0783 1.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1722 7.0444 3.7434 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1499 2.5731 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4875 3.9476 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7314 4.8705 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4486 5.7160 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5590 7.5274 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6463 3.5215 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0914 5.4071 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4695 7.0909 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8899 8.5647 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3602 6.9598 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8846 3.4268 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1858 4.6639 2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9847 3.5500 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3409 4.8941 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3712 2.1684 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1752 1.1955 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7623 1.2391 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2725 1.5885 -3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4981 -0.2235 -3.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3652 -4.0048 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5676 -2.6144 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9470 -3.5142 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3422 -6.1202 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2691 -4.5044 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8799 -5.1236 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7433 -3.8424 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7474 0.0495 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1978 -0.0805 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5741 -0.4658 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2081 3.2053 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9257 -1.9469 2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8689 -5.6120 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2654 -1.6517 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0235 -7.2208 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1091 -8.0531 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3536 -3.2149 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0500 -7.7720 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8198 -5.8169 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8245 -3.1364 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4325 -1.2607 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 17 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 25 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 2 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 49 50 1 0 + 49 51 1 0 + 51 52 2 0 + 51 53 2 0 + 51 54 1 0 + 45 55 2 0 + 55 56 1 0 + 56 57 2 0 + 56 58 1 0 + 58 59 2 0 + 58 60 2 0 + 58 61 1 0 + 44 62 1 0 + 41 63 2 0 + 63 64 1 0 + 64 65 2 0 + 64 66 1 0 + 66 67 2 0 + 66 68 2 0 + 66 69 1 0 + 40 70 1 0 + 37 71 2 0 + 71 72 1 0 + 72 73 2 0 + 72 74 1 0 + 74 75 2 0 + 74 76 2 0 + 74 77 1 0 + 36 78 1 0 + 33 79 2 0 + 79 80 1 0 + 31 81 1 0 + 81 82 2 0 + 81 83 2 0 + 81 84 1 0 + 23 85 1 0 + 85 86 2 0 + 85 87 2 0 + 85 88 1 0 + 15 89 1 0 + 89 90 2 0 + 89 91 2 0 + 89 92 1 0 + 7 93 1 0 + 93 94 2 0 + 93 95 2 0 + 93 96 1 0 + 47 2 2 0 + 50 3 2 0 + 10 5 1 0 + 18 13 1 0 + 26 21 1 0 + 79 29 1 0 + 73 35 1 0 + 65 39 1 0 + 57 43 1 0 + 1 97 1 0 + 4 98 1 0 + 4 99 1 0 + 6100 1 0 + 8101 1 0 + 11102 1 0 + 12103 1 0 + 12104 1 0 + 14105 1 0 + 16106 1 0 + 19107 1 0 + 20108 1 0 + 20109 1 0 + 22110 1 0 + 24111 1 0 + 27112 1 0 + 28113 1 0 + 28114 1 0 + 30115 1 0 + 32116 1 0 + 34117 1 0 + 34118 1 0 + 38119 1 0 + 38120 1 0 + 42121 1 0 + 42122 1 0 + 46123 1 0 + 46124 1 0 + 48125 1 0 + 50126 1 0 + 55127 1 0 + 57128 1 0 + 62129 1 0 + 63130 1 0 + 65131 1 0 + 70132 1 0 + 71133 1 0 + 73134 1 0 + 78135 1 0 + 80136 1 0 +M CHG 8 54 -1 61 -1 69 -1 77 -1 84 -1 88 -1 92 -1 96 -1 +M END diff --git a/structures_3d/KCEGJGDGMRAJEP-UHFFFAOYSA-F.xyz b/structures_3d/KCEGJGDGMRAJEP-UHFFFAOYSA-F.xyz new file mode 100644 index 0000000000000000000000000000000000000000..76585ba05be57c6da0685b0f8c495f401aeb1305 --- /dev/null +++ b/structures_3d/KCEGJGDGMRAJEP-UHFFFAOYSA-F.xyz @@ -0,0 +1,138 @@ +136 + +O -3.929519 2.192934 0.741017 +C -5.123577 1.932822 0.125776 +C -5.613124 2.866867 -0.798592 +C -4.928086 4.143380 -1.248422 +C -3.945647 4.917961 -0.391563 +C -4.402333 5.729039 0.653280 +C -3.528971 6.639820 1.275223 +C -2.185405 6.756749 0.868487 +C -1.686760 5.938454 -0.155864 +C -2.586112 5.022911 -0.750931 +O -2.138298 4.232193 -1.786259 +C -0.336079 6.202773 -0.802854 +C 0.902080 6.399088 0.045308 +C 1.425712 7.696172 0.227605 +C 2.676364 7.879638 0.834770 +C 3.396935 6.783442 1.319689 +C 2.881317 5.473689 1.191621 +C 1.646937 5.305479 0.530166 +O 1.131986 4.055122 0.301848 +C 3.675827 4.320922 1.778791 +C 4.697258 3.691258 0.854229 +C 6.035240 4.116876 0.899329 +C 6.985611 3.527632 0.058887 +C 6.616566 2.564139 -0.888417 +C 5.281792 2.128813 -0.969885 +C 4.358347 2.663661 -0.047295 +O 3.078376 2.162911 0.004540 +C 4.847347 1.185170 -2.079802 +C 5.237410 -0.272548 -1.940366 +C 6.109533 -0.828386 -2.892047 +C 6.481574 -2.170130 -2.816802 +C 6.025537 -2.974201 -1.764367 +C 5.172241 -2.440378 -0.774718 +C 4.945608 -3.242859 0.490228 +C 4.098571 -4.499329 0.443010 +C 2.691053 -4.466073 0.493099 +C 1.911147 -5.624822 0.737542 +C 0.445849 -5.521783 1.152148 +C -0.699427 -5.951721 0.245582 +C -1.752139 -5.046354 -0.071199 +C -2.971846 -5.470233 -0.634992 +C -4.121499 -4.556277 -1.003224 +C -4.863671 -3.837145 0.114407 +C -4.739313 -2.443686 0.298817 +C -5.467198 -1.731859 1.265350 +C -5.274175 -0.238468 1.479552 +C -5.804891 0.713088 0.411643 +C -7.016698 0.450345 -0.260321 +C -7.501504 1.354666 -1.205087 +C -6.809894 2.539421 -1.470260 +S -9.021782 1.041016 -2.143581 +O -9.469626 -0.275242 -1.692922 +O -9.890096 2.149480 -1.746049 +O -8.564491 1.094886 -3.532515 +C -6.348738 -2.453956 2.089632 +C -6.471486 -3.841550 1.939587 +C -5.741918 -4.534786 0.963331 +S -7.611611 -4.776928 3.017372 +O -8.310890 -3.745452 3.789358 +O -8.459479 -5.497813 2.067256 +O -6.703988 -5.611566 3.798705 +O -3.838265 -1.756212 -0.471937 +C -3.104247 -6.837526 -0.944974 +C -2.060718 -7.738375 -0.704021 +C -0.868869 -7.310267 -0.099866 +S -2.314483 -9.501621 -1.103652 +O -3.767433 -9.660707 -1.099923 +O -1.634379 -10.207263 -0.020164 +O -1.700897 -9.627885 -2.423968 +O -1.522581 -3.722827 0.206429 +C 2.588489 -6.857912 0.864761 +C 3.987852 -6.904626 0.802700 +C 4.735799 -5.747029 0.568443 +S 4.865519 -8.465008 1.145230 +O 6.155884 -8.302453 0.472664 +O 4.009331 -9.493877 0.567756 +O 4.949065 -8.481121 2.606409 +O 2.079120 -3.240195 0.424673 +C 4.725920 -1.106076 -0.922082 +O 3.757598 -0.567560 -0.110053 +S 7.559266 -2.874390 -4.106921 +O 7.306449 -2.021438 -5.269931 +O 7.075836 -4.242066 -4.253954 +O 8.892111 -2.737425 -3.524405 +S 8.729586 4.060830 0.145720 +O 9.111559 4.213961 -1.255396 +O 8.685362 5.309155 0.901911 +O 9.371917 2.955942 0.856871 +S 3.376160 9.557463 0.994119 +O 3.975595 9.550701 2.328625 +O 2.226141 10.446140 0.853186 +O 4.324378 9.621290 -0.113404 +S -4.217054 7.806295 2.496499 +O -3.320861 8.959637 2.443587 +O -5.565373 8.078315 1.986256 +O -4.172153 7.044374 3.743354 +H -4.149902 2.573102 1.616314 +H -4.487549 3.947555 -2.240267 +H -5.731390 4.870527 -1.461420 +H -5.448623 5.716013 0.948001 +H -1.558999 7.527448 1.315292 +H -1.646252 3.521519 -1.325164 +H -0.091424 5.407069 -1.518104 +H -0.469484 7.090858 -1.438331 +H 0.889942 8.564669 -0.155772 +H 4.360157 6.959830 1.796044 +H 1.884613 3.426800 0.229785 +H 4.185786 4.663873 2.689522 +H 2.984694 3.549966 2.155508 +H 6.340878 4.894056 1.595925 +H 7.371163 2.168419 -1.558602 +H 3.175186 1.195523 -0.161603 +H 3.762273 1.239117 -2.246586 +H 5.272493 1.588532 -3.008255 +H 6.498060 -0.223499 -3.708668 +H 6.365189 -4.004827 -1.708370 +H 4.567632 -2.614358 1.303452 +H 5.946998 -3.514202 0.862684 +H 0.342233 -6.120227 2.074661 +H 0.269071 -4.504382 1.516805 +H -4.879927 -5.123611 -1.566149 +H -3.743339 -3.842397 -1.742866 +H -5.747449 0.049458 2.426256 +H -4.197839 -0.080547 1.629387 +H -7.574139 -0.465758 -0.061215 +H -7.208081 3.205278 -2.231646 +H -6.925719 -1.946862 2.856645 +H -5.868892 -5.611951 0.876290 +H -4.265425 -1.651681 -1.348866 +H -4.023469 -7.220811 -1.386220 +H -0.109091 -8.053061 0.132327 +H -2.353641 -3.214915 0.154183 +H 2.050017 -7.772004 1.103290 +H 5.819758 -5.816926 0.563776 +H 1.824459 -3.136363 -0.520322 +H 3.432461 -1.260744 0.504192 diff --git a/structures_3d/KCUNTYMNJVXYKZ-JTQLQIEISA-N.pdb b/structures_3d/KCUNTYMNJVXYKZ-JTQLQIEISA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a0a21ecc3aa6bb2bf21633fc115b39afbe7fc44b --- /dev/null +++ b/structures_3d/KCUNTYMNJVXYKZ-JTQLQIEISA-N.pdb @@ -0,0 +1,45 @@ +HETATM 1 C1 UNL 1 -2.728 2.144 0.169 1.00 0.00 C +HETATM 2 O1 UNL 1 -2.649 0.722 0.074 1.00 0.00 O +HETATM 3 C2 UNL 1 -1.905 0.141 1.059 1.00 0.00 C +HETATM 4 O2 UNL 1 -1.429 0.747 2.015 1.00 0.00 O +HETATM 5 C3 UNL 1 -1.785 -1.381 0.883 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.310 -1.815 0.940 1.00 0.00 C +HETATM 7 C5 UNL 1 0.554 -1.297 -0.174 1.00 0.00 C +HETATM 8 C6 UNL 1 0.693 -1.861 -1.428 1.00 0.00 C +HETATM 9 N1 UNL 1 1.561 -1.095 -2.155 1.00 0.00 N +HETATM 10 C7 UNL 1 2.015 -0.041 -1.398 1.00 0.00 C +HETATM 11 C8 UNL 1 2.912 0.983 -1.727 1.00 0.00 C +HETATM 12 C9 UNL 1 3.195 1.937 -0.745 1.00 0.00 C +HETATM 13 C10 UNL 1 2.602 1.866 0.512 1.00 0.00 C +HETATM 14 C11 UNL 1 1.708 0.835 0.823 1.00 0.00 C +HETATM 15 C12 UNL 1 1.403 -0.141 -0.148 1.00 0.00 C +HETATM 16 N2 UNL 1 -2.486 -1.891 -0.325 1.00 0.00 N +HETATM 17 H1 UNL 1 -3.261 2.437 1.078 1.00 0.00 H +HETATM 18 H2 UNL 1 -1.728 2.589 0.145 1.00 0.00 H +HETATM 19 H3 UNL 1 -3.289 2.510 -0.695 1.00 0.00 H +HETATM 20 H4 UNL 1 -2.312 -1.811 1.744 1.00 0.00 H +HETATM 21 H5 UNL 1 0.123 -1.504 1.900 1.00 0.00 H +HETATM 22 H6 UNL 1 -0.260 -2.913 0.938 1.00 0.00 H +HETATM 23 H7 UNL 1 0.230 -2.736 -1.866 1.00 0.00 H +HETATM 24 H8 UNL 1 1.833 -1.272 -3.112 1.00 0.00 H +HETATM 25 H9 UNL 1 3.374 1.039 -2.706 1.00 0.00 H +HETATM 26 H10 UNL 1 3.887 2.745 -0.969 1.00 0.00 H +HETATM 27 H11 UNL 1 2.832 2.618 1.263 1.00 0.00 H +HETATM 28 H12 UNL 1 1.251 0.797 1.808 1.00 0.00 H +HETATM 29 H13 UNL 1 -3.405 -1.454 -0.379 1.00 0.00 H +HETATM 30 H14 UNL 1 -2.624 -2.895 -0.239 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 16 20 +CONECT 6 7 21 22 +CONECT 7 8 8 15 +CONECT 8 9 23 +CONECT 9 10 24 +CONECT 10 11 11 15 +CONECT 11 12 25 +CONECT 12 13 13 26 +CONECT 13 14 27 +CONECT 14 15 15 28 +CONECT 16 29 30 +END diff --git a/structures_3d/KCUNTYMNJVXYKZ-JTQLQIEISA-N.sdf b/structures_3d/KCUNTYMNJVXYKZ-JTQLQIEISA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..53fdc5bcaeabd8f0bd5a9895816a24adc22e6b75 --- /dev/null +++ b/structures_3d/KCUNTYMNJVXYKZ-JTQLQIEISA-N.sdf @@ -0,0 +1,66 @@ + + RDKit 3D + + 30 31 0 0 0 0 0 0 0 0999 V2000 + -2.7276 2.1438 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6488 0.7224 0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9053 0.1407 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4292 0.7467 2.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7853 -1.3814 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3100 -1.8155 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5536 -1.2968 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6932 -1.8615 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5610 -1.0952 -2.1552 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0148 -0.0415 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9119 0.9826 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1945 1.9366 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6023 1.8663 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7081 0.8350 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4027 -0.1411 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4859 -1.8914 -0.3246 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2614 2.4367 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7277 2.5887 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2889 2.5103 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3123 -1.8113 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1233 -1.5037 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2601 -2.9129 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2301 -2.7355 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8330 -1.2723 -3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3744 1.0393 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8865 2.7451 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8321 2.6182 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2508 0.7967 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4055 -1.4540 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6245 -2.8950 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 5 16 1 0 + 15 7 1 0 + 15 10 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 8 23 1 0 + 9 24 1 0 + 11 25 1 0 + 12 26 1 0 + 13 27 1 0 + 14 28 1 0 + 16 29 1 0 + 16 30 1 0 +M END diff --git a/structures_3d/KCUNTYMNJVXYKZ-JTQLQIEISA-N.xyz b/structures_3d/KCUNTYMNJVXYKZ-JTQLQIEISA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1c5adfbd3c5afd9f04ea04e2e22f808f4c2febb5 --- /dev/null +++ b/structures_3d/KCUNTYMNJVXYKZ-JTQLQIEISA-N.xyz @@ -0,0 +1,32 @@ +30 + +C -2.727648 2.143797 0.168907 +O -2.648767 0.722436 0.074432 +C -1.905267 0.140669 1.059063 +O -1.429249 0.746735 2.014784 +C -1.785252 -1.381432 0.882591 +C -0.309969 -1.815452 0.940437 +C 0.553629 -1.296813 -0.174460 +C 0.693158 -1.861468 -1.428057 +N 1.561044 -1.095180 -2.155223 +C 2.014800 -0.041489 -1.398436 +C 2.911897 0.982558 -1.726631 +C 3.194518 1.936587 -0.745346 +C 2.602258 1.866273 0.512466 +C 1.708116 0.835009 0.823231 +C 1.402692 -0.141092 -0.148180 +N -2.485858 -1.891363 -0.324626 +H -3.261367 2.436698 1.078317 +H -1.727684 2.588696 0.144638 +H -3.288950 2.510269 -0.695023 +H -2.312286 -1.811280 1.744111 +H 0.123271 -1.503696 1.899677 +H -0.260059 -2.912898 0.937997 +H 0.230069 -2.735522 -1.866010 +H 1.832991 -1.272289 -3.111647 +H 3.374382 1.039275 -2.706303 +H 3.886530 2.745108 -0.968511 +H 2.832145 2.618209 1.263043 +H 1.250815 0.796692 1.808006 +H -3.405459 -1.454002 -0.378665 +H -2.624500 -2.895037 -0.238924 diff --git a/structures_3d/KCXVZYZYPLLWCC-UHFFFAOYSA-N.pdb b/structures_3d/KCXVZYZYPLLWCC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..620d889ccdfe8a34499c6b853f2d4ac4ae8f4c8b --- /dev/null +++ b/structures_3d/KCXVZYZYPLLWCC-UHFFFAOYSA-N.pdb @@ -0,0 +1,53 @@ +HETATM 1 C1 UNL 1 -0.736 -0.628 0.215 1.00 0.00 C +HETATM 2 C2 UNL 1 0.474 0.286 -0.110 1.00 0.00 C +HETATM 3 N1 UNL 1 1.739 -0.478 -0.124 1.00 0.00 N +HETATM 4 C3 UNL 1 2.321 -0.554 1.238 1.00 0.00 C +HETATM 5 C4 UNL 1 3.384 -1.643 1.367 1.00 0.00 C +HETATM 6 O1 UNL 1 3.850 -2.365 0.502 1.00 0.00 O +HETATM 7 O2 UNL 1 3.834 -1.747 2.638 1.00 0.00 O +HETATM 8 C5 UNL 1 2.705 0.110 -1.085 1.00 0.00 C +HETATM 9 C6 UNL 1 2.309 -0.178 -2.533 1.00 0.00 C +HETATM 10 O3 UNL 1 1.385 -0.857 -2.949 1.00 0.00 O +HETATM 11 O4 UNL 1 3.131 0.444 -3.409 1.00 0.00 O +HETATM 12 N2 UNL 1 -2.047 0.030 0.406 1.00 0.00 N +HETATM 13 C7 UNL 1 -2.067 0.836 1.647 1.00 0.00 C +HETATM 14 C8 UNL 1 -3.479 1.142 2.140 1.00 0.00 C +HETATM 15 O5 UNL 1 -4.551 0.883 1.619 1.00 0.00 O +HETATM 16 O6 UNL 1 -3.456 1.813 3.315 1.00 0.00 O +HETATM 17 C9 UNL 1 -2.486 0.830 -0.764 1.00 0.00 C +HETATM 18 C10 UNL 1 -2.578 0.039 -2.061 1.00 0.00 C +HETATM 19 O7 UNL 1 -2.266 0.468 -3.164 1.00 0.00 O +HETATM 20 O8 UNL 1 -3.104 -1.195 -1.940 1.00 0.00 O +HETATM 21 H1 UNL 1 -0.525 -1.218 1.116 1.00 0.00 H +HETATM 22 H2 UNL 1 -0.825 -1.378 -0.581 1.00 0.00 H +HETATM 23 H3 UNL 1 0.543 1.122 0.597 1.00 0.00 H +HETATM 24 H4 UNL 1 0.289 0.735 -1.092 1.00 0.00 H +HETATM 25 H5 UNL 1 1.540 -0.814 1.961 1.00 0.00 H +HETATM 26 H6 UNL 1 2.762 0.408 1.528 1.00 0.00 H +HETATM 27 H7 UNL 1 4.488 -2.476 2.588 1.00 0.00 H +HETATM 28 H8 UNL 1 3.702 -0.325 -0.959 1.00 0.00 H +HETATM 29 H9 UNL 1 2.779 1.195 -0.942 1.00 0.00 H +HETATM 30 H10 UNL 1 2.774 0.170 -4.280 1.00 0.00 H +HETATM 31 H11 UNL 1 -1.532 1.784 1.513 1.00 0.00 H +HETATM 32 H12 UNL 1 -1.588 0.272 2.456 1.00 0.00 H +HETATM 33 H13 UNL 1 -4.407 1.933 3.524 1.00 0.00 H +HETATM 34 H14 UNL 1 -3.487 1.244 -0.603 1.00 0.00 H +HETATM 35 H15 UNL 1 -1.808 1.675 -0.930 1.00 0.00 H +HETATM 36 H16 UNL 1 -3.069 -1.563 -2.845 1.00 0.00 H +CONECT 1 2 12 21 22 +CONECT 2 3 23 24 +CONECT 3 4 8 +CONECT 4 5 25 26 +CONECT 5 6 6 7 +CONECT 7 27 +CONECT 8 9 28 29 +CONECT 9 10 10 11 +CONECT 11 30 +CONECT 12 13 17 +CONECT 13 14 31 32 +CONECT 14 15 15 16 +CONECT 16 33 +CONECT 17 18 34 35 +CONECT 18 19 19 20 +CONECT 20 36 +END diff --git a/structures_3d/KCXVZYZYPLLWCC-UHFFFAOYSA-N.sdf b/structures_3d/KCXVZYZYPLLWCC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7c89de15ae37b2c54ae870e21114f15181f144f7 --- /dev/null +++ b/structures_3d/KCXVZYZYPLLWCC-UHFFFAOYSA-N.sdf @@ -0,0 +1,76 @@ + + RDKit 3D + + 36 35 0 0 0 0 0 0 0 0999 V2000 + -0.7357 -0.6278 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4741 0.2862 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7395 -0.4783 -0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3211 -0.5536 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3840 -1.6426 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8495 -2.3650 0.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8337 -1.7469 2.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7054 0.1103 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3094 -0.1778 -2.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3848 -0.8570 -2.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1313 0.4436 -3.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0468 0.0297 0.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0668 0.8364 1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4794 1.1424 2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5508 0.8829 1.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4559 1.8130 3.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4860 0.8298 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5779 0.0387 -2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2657 0.4683 -3.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1041 -1.1949 -1.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5249 -1.2183 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8248 -1.3780 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5433 1.1224 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2887 0.7354 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5401 -0.8136 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7616 0.4077 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4882 -2.4760 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7020 -0.3247 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7789 1.1949 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7736 0.1695 -4.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5324 1.7837 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5877 0.2717 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4070 1.9326 3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4866 1.2435 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8076 1.6748 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0693 -1.5631 -2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 3 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 1 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 12 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 1 21 1 0 + 1 22 1 0 + 2 23 1 0 + 2 24 1 0 + 4 25 1 0 + 4 26 1 0 + 7 27 1 0 + 8 28 1 0 + 8 29 1 0 + 11 30 1 0 + 13 31 1 0 + 13 32 1 0 + 16 33 1 0 + 17 34 1 0 + 17 35 1 0 + 20 36 1 0 +M END diff --git a/structures_3d/KCXVZYZYPLLWCC-UHFFFAOYSA-N.xyz b/structures_3d/KCXVZYZYPLLWCC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e2b34fd305407bff8748145141494c0386554318 --- /dev/null +++ b/structures_3d/KCXVZYZYPLLWCC-UHFFFAOYSA-N.xyz @@ -0,0 +1,38 @@ +36 + +C -0.735741 -0.627785 0.214961 +C 0.474063 0.286191 -0.109829 +N 1.739488 -0.478292 -0.123939 +C 2.321147 -0.553566 1.237809 +C 3.384020 -1.642636 1.367023 +O 3.849509 -2.365025 0.501721 +O 3.833679 -1.746931 2.638439 +C 2.705411 0.110315 -1.085278 +C 2.309391 -0.177834 -2.533108 +O 1.384836 -0.856965 -2.948856 +O 3.131328 0.443649 -3.408768 +N -2.046770 0.029700 0.406039 +C -2.066754 0.836435 1.646945 +C -3.479432 1.142412 2.140007 +O -4.550760 0.882945 1.619160 +O -3.455904 1.812965 3.315447 +C -2.485951 0.829776 -0.764011 +C -2.577929 0.038708 -2.061483 +O -2.265662 0.468338 -3.163540 +O -3.104090 -1.194867 -1.939549 +H -0.524899 -1.218272 1.115642 +H -0.824761 -1.378044 -0.580900 +H 0.543284 1.122445 0.596628 +H 0.288718 0.735367 -1.092209 +H 1.540050 -0.813638 1.961429 +H 2.761640 0.407702 1.527600 +H 4.488160 -2.476048 2.588466 +H 3.701988 -0.324676 -0.958833 +H 2.778949 1.194939 -0.941807 +H 2.773602 0.169514 -4.280180 +H -1.532373 1.783677 1.512543 +H -1.587746 0.271699 2.456339 +H -4.407012 1.932599 3.524196 +H -3.486572 1.243542 -0.603031 +H -1.807610 1.674802 -0.929991 +H -3.069297 -1.563139 -2.845080 diff --git a/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-N.pdb b/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5d79e11e92857732096fef6b07e16214a7fbc652 --- /dev/null +++ b/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 -0.598 0.689 0.085 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.511 -0.404 -0.482 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.915 -0.401 0.127 1.00 0.00 C +HETATM 4 N1 UNL 1 -3.665 0.806 -0.205 1.00 0.00 N +HETATM 5 C4 UNL 1 0.830 0.649 -0.479 1.00 0.00 C +HETATM 6 C5 UNL 1 1.813 -0.218 0.323 1.00 0.00 C +HETATM 7 C6 UNL 1 3.236 -0.054 -0.232 1.00 0.00 C +HETATM 8 O1 UNL 1 3.920 -0.929 -0.741 1.00 0.00 O +HETATM 9 O2 UNL 1 3.727 1.192 -0.083 1.00 0.00 O +HETATM 10 N2 UNL 1 1.433 -1.647 0.293 1.00 0.00 N +HETATM 11 H1 UNL 1 -0.575 0.640 1.180 1.00 0.00 H +HETATM 12 H2 UNL 1 -1.025 1.666 -0.175 1.00 0.00 H +HETATM 13 H3 UNL 1 -1.582 -0.294 -1.571 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.075 -1.391 -0.298 1.00 0.00 H +HETATM 15 H5 UNL 1 -3.467 -1.267 -0.255 1.00 0.00 H +HETATM 16 H6 UNL 1 -2.856 -0.508 1.216 1.00 0.00 H +HETATM 17 H7 UNL 1 -4.598 0.741 0.202 1.00 0.00 H +HETATM 18 H8 UNL 1 -3.226 1.614 0.232 1.00 0.00 H +HETATM 19 H9 UNL 1 0.818 0.346 -1.534 1.00 0.00 H +HETATM 20 H10 UNL 1 1.207 1.681 -0.476 1.00 0.00 H +HETATM 21 H11 UNL 1 1.834 0.098 1.372 1.00 0.00 H +HETATM 22 H12 UNL 1 4.629 1.141 -0.463 1.00 0.00 H +HETATM 23 H13 UNL 1 1.481 -1.968 -0.677 1.00 0.00 H +HETATM 24 H14 UNL 1 2.166 -2.181 0.766 1.00 0.00 H +CONECT 1 2 5 11 12 +CONECT 2 3 13 14 +CONECT 3 4 15 16 +CONECT 4 17 18 +CONECT 5 6 19 20 +CONECT 6 7 10 21 +CONECT 7 8 8 9 +CONECT 9 22 +CONECT 10 23 24 +END diff --git a/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-N.sdf b/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..833de33ab68bbd4ce815ea7c4d7c38caaea122d8 --- /dev/null +++ b/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-N.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 24 23 0 0 0 0 0 0 0 0999 V2000 + -0.5982 0.6895 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5107 -0.4044 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9153 -0.4009 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6653 0.8058 -0.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8297 0.6494 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8129 -0.2180 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2359 -0.0540 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9203 -0.9293 -0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7265 1.1921 -0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4329 -1.6471 0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5755 0.6397 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0250 1.6658 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5819 -0.2941 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0753 -1.3910 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4674 -1.2666 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8556 -0.5082 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5976 0.7412 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2256 1.6144 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8175 0.3455 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2075 1.6807 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8342 0.0984 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6287 1.1405 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4813 -1.9683 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1662 -2.1809 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 9 22 1 0 + 10 23 1 0 + 10 24 1 0 +M END diff --git a/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-N.xyz b/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4b94c4c26659958b53f256e67f3f5e56f5365434 --- /dev/null +++ b/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -0.598234 0.689468 0.084817 +C -1.510725 -0.404398 -0.481766 +C -2.915340 -0.400933 0.127055 +N -3.665269 0.805763 -0.204554 +C 0.829709 0.649378 -0.479180 +C 1.812879 -0.218027 0.322539 +C 3.235858 -0.053969 -0.231744 +O 3.920292 -0.929347 -0.741003 +O 3.726526 1.192069 -0.082513 +N 1.432880 -1.647129 0.293372 +H -0.575474 0.639696 1.179816 +H -1.024969 1.665825 -0.175342 +H -1.581889 -0.294141 -1.571305 +H -1.075345 -1.391036 -0.297528 +H -3.467379 -1.266595 -0.255143 +H -2.855566 -0.508175 1.215802 +H -4.597649 0.741223 0.202339 +H -3.225620 1.614408 0.231845 +H 0.817511 0.345504 -1.534027 +H 1.207469 1.680658 -0.475735 +H 1.834166 0.098426 1.371749 +H 4.628668 1.140529 -0.462838 +H 1.481340 -1.968257 -0.676623 +H 2.166162 -2.180940 0.765660 diff --git a/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-O.pdb b/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ce00946d23080ec4209aa3f2b4fb2f7d9e64d7ce --- /dev/null +++ b/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-O.pdb @@ -0,0 +1,34 @@ +HETATM 1 N1 UNL 1 1.986 -1.875 -0.085 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 2.536 -0.589 -0.545 1.00 0.00 C +HETATM 3 C2 UNL 1 1.634 0.565 -0.103 1.00 0.00 C +HETATM 4 C3 UNL 1 0.479 0.857 -1.086 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.810 1.334 -0.388 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.851 0.230 -0.146 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.228 -0.955 0.642 1.00 0.00 C +HETATM 8 O1 UNL 1 -0.422 -1.708 0.033 1.00 0.00 O +HETATM 9 O2 UNL 1 -1.603 -0.944 1.851 1.00 0.00 O1- +HETATM 10 N2 UNL 1 -2.991 0.824 0.665 1.00 0.00 N1+ +HETATM 11 H1 UNL 1 2.033 -1.996 0.933 1.00 0.00 H +HETATM 12 H2 UNL 1 0.942 -1.931 -0.245 1.00 0.00 H +HETATM 13 H3 UNL 1 2.382 -2.704 -0.534 1.00 0.00 H +HETATM 14 H4 UNL 1 3.530 -0.506 -0.094 1.00 0.00 H +HETATM 15 H5 UNL 1 2.637 -0.642 -1.633 1.00 0.00 H +HETATM 16 H6 UNL 1 2.246 1.474 -0.039 1.00 0.00 H +HETATM 17 H7 UNL 1 1.262 0.382 0.912 1.00 0.00 H +HETATM 18 H8 UNL 1 0.267 0.001 -1.736 1.00 0.00 H +HETATM 19 H9 UNL 1 0.820 1.656 -1.756 1.00 0.00 H +HETATM 20 H10 UNL 1 -1.278 2.094 -1.029 1.00 0.00 H +HETATM 21 H11 UNL 1 -0.558 1.843 0.551 1.00 0.00 H +HETATM 22 H12 UNL 1 -2.290 -0.119 -1.086 1.00 0.00 H +HETATM 23 H13 UNL 1 -2.762 0.502 1.637 1.00 0.00 H +HETATM 24 H14 UNL 1 -3.078 1.841 0.658 1.00 0.00 H +HETATM 25 H15 UNL 1 -3.883 0.365 0.458 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 14 15 +CONECT 3 4 16 17 +CONECT 4 5 18 19 +CONECT 5 6 20 21 +CONECT 6 7 10 22 +CONECT 7 8 8 9 +CONECT 10 23 24 25 +END diff --git a/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-O.sdf b/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..26604d25da33c792574fb9177ea834294c23b8c9 --- /dev/null +++ b/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-O.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 25 24 0 0 0 0 0 0 0 0999 V2000 + 1.9858 -1.8751 -0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5364 -0.5887 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6337 0.5654 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4793 0.8566 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8100 1.3343 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8515 0.2301 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2281 -0.9554 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4220 -1.7083 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6030 -0.9442 1.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9910 0.8237 0.6652 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0331 -1.9957 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9418 -1.9311 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3821 -2.7038 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5299 -0.5056 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6370 -0.6417 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2462 1.4742 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2622 0.3819 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2669 0.0011 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8201 1.6564 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2777 2.0941 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5581 1.8427 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2902 -0.1187 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7623 0.5020 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0776 1.8413 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8830 0.3646 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 6 22 1 0 + 10 23 1 0 + 10 24 1 0 + 10 25 1 0 +M CHG 3 1 1 9 -1 10 1 +M END diff --git a/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-O.xyz b/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0dc03976f8902a58cb27bab7d1e4e229e336b21b --- /dev/null +++ b/structures_3d/KDXKERNSBIXSRK-UHFFFAOYSA-O.xyz @@ -0,0 +1,27 @@ +25 + +N 1.985778 -1.875082 -0.084703 +C 2.536447 -0.588701 -0.544813 +C 1.633686 0.565425 -0.102647 +C 0.479274 0.856580 -1.085645 +C -0.810017 1.334260 -0.388124 +C -1.851498 0.230108 -0.145511 +C -1.228112 -0.955417 0.642378 +O -0.421978 -1.708272 0.032624 +O -1.603040 -0.944153 1.850966 +N -2.991003 0.823742 0.665224 +H 2.033127 -1.995683 0.933244 +H 0.941848 -1.931148 -0.244510 +H 2.382113 -2.703841 -0.533546 +H 3.529885 -0.505611 -0.094389 +H 2.637049 -0.641728 -1.632950 +H 2.246210 1.474207 -0.038828 +H 1.262213 0.381860 0.912445 +H 0.266875 0.001097 -1.736279 +H 0.820087 1.656392 -1.756339 +H -1.277739 2.094074 -1.028504 +H -0.558134 1.842688 0.551392 +H -2.290170 -0.118715 -1.085719 +H -2.762294 0.502019 1.637131 +H -3.077560 1.841342 0.657590 +H -3.883047 0.364556 0.457651 diff --git a/structures_3d/KDXKERNSBIXSRK-YFKPBYRVSA-N.pdb b/structures_3d/KDXKERNSBIXSRK-YFKPBYRVSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5d79e11e92857732096fef6b07e16214a7fbc652 --- /dev/null +++ b/structures_3d/KDXKERNSBIXSRK-YFKPBYRVSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 -0.598 0.689 0.085 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.511 -0.404 -0.482 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.915 -0.401 0.127 1.00 0.00 C +HETATM 4 N1 UNL 1 -3.665 0.806 -0.205 1.00 0.00 N +HETATM 5 C4 UNL 1 0.830 0.649 -0.479 1.00 0.00 C +HETATM 6 C5 UNL 1 1.813 -0.218 0.323 1.00 0.00 C +HETATM 7 C6 UNL 1 3.236 -0.054 -0.232 1.00 0.00 C +HETATM 8 O1 UNL 1 3.920 -0.929 -0.741 1.00 0.00 O +HETATM 9 O2 UNL 1 3.727 1.192 -0.083 1.00 0.00 O +HETATM 10 N2 UNL 1 1.433 -1.647 0.293 1.00 0.00 N +HETATM 11 H1 UNL 1 -0.575 0.640 1.180 1.00 0.00 H +HETATM 12 H2 UNL 1 -1.025 1.666 -0.175 1.00 0.00 H +HETATM 13 H3 UNL 1 -1.582 -0.294 -1.571 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.075 -1.391 -0.298 1.00 0.00 H +HETATM 15 H5 UNL 1 -3.467 -1.267 -0.255 1.00 0.00 H +HETATM 16 H6 UNL 1 -2.856 -0.508 1.216 1.00 0.00 H +HETATM 17 H7 UNL 1 -4.598 0.741 0.202 1.00 0.00 H +HETATM 18 H8 UNL 1 -3.226 1.614 0.232 1.00 0.00 H +HETATM 19 H9 UNL 1 0.818 0.346 -1.534 1.00 0.00 H +HETATM 20 H10 UNL 1 1.207 1.681 -0.476 1.00 0.00 H +HETATM 21 H11 UNL 1 1.834 0.098 1.372 1.00 0.00 H +HETATM 22 H12 UNL 1 4.629 1.141 -0.463 1.00 0.00 H +HETATM 23 H13 UNL 1 1.481 -1.968 -0.677 1.00 0.00 H +HETATM 24 H14 UNL 1 2.166 -2.181 0.766 1.00 0.00 H +CONECT 1 2 5 11 12 +CONECT 2 3 13 14 +CONECT 3 4 15 16 +CONECT 4 17 18 +CONECT 5 6 19 20 +CONECT 6 7 10 21 +CONECT 7 8 8 9 +CONECT 9 22 +CONECT 10 23 24 +END diff --git a/structures_3d/KDXKERNSBIXSRK-YFKPBYRVSA-N.sdf b/structures_3d/KDXKERNSBIXSRK-YFKPBYRVSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..833de33ab68bbd4ce815ea7c4d7c38caaea122d8 --- /dev/null +++ b/structures_3d/KDXKERNSBIXSRK-YFKPBYRVSA-N.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 24 23 0 0 0 0 0 0 0 0999 V2000 + -0.5982 0.6895 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5107 -0.4044 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9153 -0.4009 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6653 0.8058 -0.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8297 0.6494 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8129 -0.2180 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2359 -0.0540 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9203 -0.9293 -0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7265 1.1921 -0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4329 -1.6471 0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5755 0.6397 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0250 1.6658 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5819 -0.2941 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0753 -1.3910 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4674 -1.2666 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8556 -0.5082 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5976 0.7412 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2256 1.6144 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8175 0.3455 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2075 1.6807 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8342 0.0984 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6287 1.1405 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4813 -1.9683 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1662 -2.1809 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 9 22 1 0 + 10 23 1 0 + 10 24 1 0 +M END diff --git a/structures_3d/KDXKERNSBIXSRK-YFKPBYRVSA-N.xyz b/structures_3d/KDXKERNSBIXSRK-YFKPBYRVSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4b94c4c26659958b53f256e67f3f5e56f5365434 --- /dev/null +++ b/structures_3d/KDXKERNSBIXSRK-YFKPBYRVSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -0.598234 0.689468 0.084817 +C -1.510725 -0.404398 -0.481766 +C -2.915340 -0.400933 0.127055 +N -3.665269 0.805763 -0.204554 +C 0.829709 0.649378 -0.479180 +C 1.812879 -0.218027 0.322539 +C 3.235858 -0.053969 -0.231744 +O 3.920292 -0.929347 -0.741003 +O 3.726526 1.192069 -0.082513 +N 1.432880 -1.647129 0.293372 +H -0.575474 0.639696 1.179816 +H -1.024969 1.665825 -0.175342 +H -1.581889 -0.294141 -1.571305 +H -1.075345 -1.391036 -0.297528 +H -3.467379 -1.266595 -0.255143 +H -2.855566 -0.508175 1.215802 +H -4.597649 0.741223 0.202339 +H -3.225620 1.614408 0.231845 +H 0.817511 0.345504 -1.534027 +H 1.207469 1.680658 -0.475735 +H 1.834166 0.098426 1.371749 +H 4.628668 1.140529 -0.462838 +H 1.481340 -1.968257 -0.676623 +H 2.166162 -2.180940 0.765660 diff --git a/structures_3d/KEPQDDAACZRRIT-UHFFFAOYSA-J.pdb b/structures_3d/KEPQDDAACZRRIT-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eeded3c7860c9df3cd3a84e2d5ec955dbd1e8da8 --- /dev/null +++ b/structures_3d/KEPQDDAACZRRIT-UHFFFAOYSA-J.pdb @@ -0,0 +1,128 @@ +HETATM 1 O1 UNL 1 -0.278 -1.122 -4.288 1.00 0.00 O1- +HETATM 2 P1 UNL 1 -0.543 -2.342 -3.411 1.00 0.00 P +HETATM 3 O2 UNL 1 -2.011 -2.593 -3.078 1.00 0.00 O +HETATM 4 O3 UNL 1 0.216 -2.059 -1.982 1.00 0.00 O +HETATM 5 C1 UNL 1 0.008 -1.004 -1.148 1.00 0.00 C +HETATM 6 C2 UNL 1 -0.858 -1.060 -0.076 1.00 0.00 C +HETATM 7 C3 UNL 1 -0.808 -0.122 1.039 1.00 0.00 C +HETATM 8 C4 UNL 1 0.111 0.904 1.119 1.00 0.00 C +HETATM 9 C5 UNL 1 0.928 1.004 0.012 1.00 0.00 C +HETATM 10 C6 UNL 1 0.878 0.067 -1.102 1.00 0.00 C +HETATM 11 C7 UNL 1 2.014 0.438 -2.030 1.00 0.00 C +HETATM 12 C8 UNL 1 1.950 1.976 -1.804 1.00 0.00 C +HETATM 13 C9 UNL 1 2.094 1.931 -0.256 1.00 0.00 C +HETATM 14 C10 UNL 1 3.391 1.129 -0.218 1.00 0.00 C +HETATM 15 C11 UNL 1 3.341 0.205 -1.317 1.00 0.00 C +HETATM 16 C12 UNL 1 4.313 -0.752 -1.533 1.00 0.00 C +HETATM 17 C13 UNL 1 5.340 -0.745 -0.610 1.00 0.00 C +HETATM 18 C14 UNL 1 5.390 0.181 0.491 1.00 0.00 C +HETATM 19 C15 UNL 1 4.415 1.135 0.709 1.00 0.00 C +HETATM 20 C16 UNL 1 6.623 -0.168 1.299 1.00 0.00 C +HETATM 21 C17 UNL 1 6.556 -1.707 1.086 1.00 0.00 C +HETATM 22 C18 UNL 1 6.543 -1.656 -0.469 1.00 0.00 C +HETATM 23 C19 UNL 1 7.816 -0.839 -0.629 1.00 0.00 C +HETATM 24 C20 UNL 1 7.865 0.073 0.456 1.00 0.00 C +HETATM 25 C21 UNL 1 8.875 1.004 0.569 1.00 0.00 C +HETATM 26 C22 UNL 1 9.862 1.002 -0.421 1.00 0.00 C +HETATM 27 C23 UNL 1 9.813 0.094 -1.501 1.00 0.00 C +HETATM 28 C24 UNL 1 8.776 -0.836 -1.618 1.00 0.00 C +HETATM 29 O4 UNL 1 0.410 1.534 2.288 1.00 0.00 O +HETATM 30 P2 UNL 1 -0.260 2.925 2.850 1.00 0.00 P +HETATM 31 O5 UNL 1 -1.731 2.618 3.119 1.00 0.00 O +HETATM 32 O6 UNL 1 -0.004 3.986 1.784 1.00 0.00 O1- +HETATM 33 O7 UNL 1 0.522 3.196 4.141 1.00 0.00 O1- +HETATM 34 C25 UNL 1 -1.863 -0.568 2.028 1.00 0.00 C +HETATM 35 C26 UNL 1 -1.712 -2.099 1.790 1.00 0.00 C +HETATM 36 C27 UNL 1 -1.944 -2.063 0.251 1.00 0.00 C +HETATM 37 C28 UNL 1 -3.286 -1.347 0.289 1.00 0.00 C +HETATM 38 C29 UNL 1 -3.237 -0.423 1.388 1.00 0.00 C +HETATM 39 C30 UNL 1 -4.227 0.508 1.627 1.00 0.00 C +HETATM 40 C31 UNL 1 -5.279 0.468 0.733 1.00 0.00 C +HETATM 41 C32 UNL 1 -5.329 -0.459 -0.368 1.00 0.00 C +HETATM 42 C33 UNL 1 -4.329 -1.378 -0.615 1.00 0.00 C +HETATM 43 C34 UNL 1 -6.561 -0.109 -1.177 1.00 0.00 C +HETATM 44 C35 UNL 1 -6.494 1.430 -0.964 1.00 0.00 C +HETATM 45 C36 UNL 1 -6.481 1.379 0.591 1.00 0.00 C +HETATM 46 C37 UNL 1 -7.755 0.563 0.751 1.00 0.00 C +HETATM 47 C38 UNL 1 -7.804 -0.350 -0.334 1.00 0.00 C +HETATM 48 C39 UNL 1 -8.815 -1.279 -0.449 1.00 0.00 C +HETATM 49 C40 UNL 1 -9.805 -1.275 0.540 1.00 0.00 C +HETATM 50 C41 UNL 1 -9.756 -0.367 1.619 1.00 0.00 C +HETATM 51 C42 UNL 1 -8.716 0.561 1.738 1.00 0.00 C +HETATM 52 O8 UNL 1 0.156 -3.601 -3.939 1.00 0.00 O1- +HETATM 53 H1 UNL 1 1.947 0.130 -3.073 1.00 0.00 H +HETATM 54 H2 UNL 1 2.772 2.516 -2.296 1.00 0.00 H +HETATM 55 H3 UNL 1 1.001 2.419 -2.135 1.00 0.00 H +HETATM 56 H4 UNL 1 2.096 2.907 0.227 1.00 0.00 H +HETATM 57 H5 UNL 1 4.225 -1.475 -2.334 1.00 0.00 H +HETATM 58 H6 UNL 1 4.401 1.802 1.560 1.00 0.00 H +HETATM 59 H7 UNL 1 6.654 0.149 2.342 1.00 0.00 H +HETATM 60 H8 UNL 1 5.650 -2.163 1.510 1.00 0.00 H +HETATM 61 H9 UNL 1 7.430 -2.237 1.492 1.00 0.00 H +HETATM 62 H10 UNL 1 6.504 -2.629 -0.959 1.00 0.00 H +HETATM 63 H11 UNL 1 8.886 1.723 1.380 1.00 0.00 H +HETATM 64 H12 UNL 1 10.666 1.731 -0.373 1.00 0.00 H +HETATM 65 H13 UNL 1 10.580 0.136 -2.269 1.00 0.00 H +HETATM 66 H14 UNL 1 8.711 -1.511 -2.463 1.00 0.00 H +HETATM 67 H15 UNL 1 -1.758 -0.261 3.068 1.00 0.00 H +HETATM 68 H16 UNL 1 -2.468 -2.692 2.323 1.00 0.00 H +HETATM 69 H17 UNL 1 -0.718 -2.480 2.065 1.00 0.00 H +HETATM 70 H18 UNL 1 -1.907 -3.038 -0.233 1.00 0.00 H +HETATM 71 H19 UNL 1 -4.108 1.267 2.393 1.00 0.00 H +HETATM 72 H20 UNL 1 -4.284 -2.007 -1.498 1.00 0.00 H +HETATM 73 H21 UNL 1 -6.592 -0.427 -2.219 1.00 0.00 H +HETATM 74 H22 UNL 1 -7.367 1.960 -1.370 1.00 0.00 H +HETATM 75 H23 UNL 1 -5.587 1.885 -1.387 1.00 0.00 H +HETATM 76 H24 UNL 1 -6.443 2.351 1.082 1.00 0.00 H +HETATM 77 H25 UNL 1 -8.824 -1.995 -1.262 1.00 0.00 H +HETATM 78 H26 UNL 1 -10.611 -2.001 0.488 1.00 0.00 H +HETATM 79 H27 UNL 1 -10.525 -0.405 2.385 1.00 0.00 H +HETATM 80 H28 UNL 1 -8.650 1.239 2.581 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 52 +CONECT 4 5 +CONECT 5 6 10 10 +CONECT 6 7 7 36 +CONECT 7 8 34 +CONECT 8 9 9 29 +CONECT 9 10 13 +CONECT 10 11 +CONECT 11 12 15 53 +CONECT 12 13 54 55 +CONECT 13 14 56 +CONECT 14 15 15 19 +CONECT 15 16 +CONECT 16 17 17 57 +CONECT 17 18 22 +CONECT 18 19 19 20 +CONECT 19 58 +CONECT 20 21 24 59 +CONECT 21 22 60 61 +CONECT 22 23 62 +CONECT 23 24 28 28 +CONECT 24 25 25 +CONECT 25 26 63 +CONECT 26 27 27 64 +CONECT 27 28 65 +CONECT 28 66 +CONECT 29 30 +CONECT 30 31 31 32 33 +CONECT 34 35 38 67 +CONECT 35 36 68 69 +CONECT 36 37 70 +CONECT 37 38 38 42 +CONECT 38 39 +CONECT 39 40 40 71 +CONECT 40 41 45 +CONECT 41 42 42 43 +CONECT 42 72 +CONECT 43 44 47 73 +CONECT 44 45 74 75 +CONECT 45 46 76 +CONECT 46 47 51 51 +CONECT 47 48 48 +CONECT 48 49 77 +CONECT 49 50 50 78 +CONECT 50 51 79 +CONECT 51 80 +END diff --git a/structures_3d/KEPQDDAACZRRIT-UHFFFAOYSA-J.sdf b/structures_3d/KEPQDDAACZRRIT-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cc690e532dba6e581b1d5e3f55153676db971e33 --- /dev/null +++ b/structures_3d/KEPQDDAACZRRIT-UHFFFAOYSA-J.sdf @@ -0,0 +1,178 @@ + + RDKit 3D + + 80 92 0 0 0 0 0 0 0 0999 V2000 + -0.2784 -1.1217 -4.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5429 -2.3420 -3.4111 P 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0114 -2.5929 -3.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2162 -2.0585 -1.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0081 -1.0039 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8583 -1.0601 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8078 -0.1222 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1109 0.9037 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9283 1.0035 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8778 0.0670 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0141 0.4379 -2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9503 1.9756 -1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0944 1.9308 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3911 1.1292 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3413 0.2046 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3132 -0.7520 -1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3399 -0.7455 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3899 0.1814 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4148 1.1345 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6234 -0.1677 1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5564 -1.7072 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5432 -1.6558 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8158 -0.8395 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8650 0.0735 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8748 1.0039 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8619 1.0024 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8130 0.0941 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7756 -0.8362 -1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4098 1.5339 2.2878 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2596 2.9246 2.8501 P 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7308 2.6182 3.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0044 3.9865 1.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5216 3.1957 4.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8635 -0.5681 2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7118 -2.0989 1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9438 -2.0630 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2865 -1.3471 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2368 -0.4231 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2274 0.5081 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2792 0.4678 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3290 -0.4592 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3288 -1.3783 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5608 -0.1093 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4936 1.4303 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4808 1.3789 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7550 0.5626 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8040 -0.3502 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8154 -1.2787 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8046 -1.2754 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7557 -0.3669 1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7165 0.5612 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1556 -3.6008 -3.9386 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9470 0.1304 -3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7717 2.5157 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0005 2.4194 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0964 2.9072 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2246 -1.4745 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4010 1.8019 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6541 0.1489 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6503 -2.1626 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4300 -2.2367 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5044 -2.6286 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8855 1.7225 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6659 1.7315 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5800 0.1361 -2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7113 -1.5114 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7579 -0.2608 3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4676 -2.6924 2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7183 -2.4798 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9072 -3.0384 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1082 1.2668 2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2842 -2.0069 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5923 -0.4270 -2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3670 1.9599 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5873 1.8854 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4429 2.3513 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8240 -1.9947 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6105 -2.0015 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5248 -0.4050 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6502 1.2390 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 8 29 1 0 + 29 30 1 0 + 30 31 2 0 + 30 32 1 0 + 30 33 1 0 + 7 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 41 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 49 50 2 0 + 50 51 1 0 + 2 52 1 0 + 10 5 2 0 + 15 11 1 0 + 22 17 1 0 + 28 23 2 0 + 38 34 1 0 + 45 40 1 0 + 51 46 2 0 + 36 6 1 0 + 42 37 1 0 + 47 43 1 0 + 13 9 1 0 + 19 14 1 0 + 24 20 1 0 + 11 53 1 0 + 12 54 1 0 + 12 55 1 0 + 13 56 1 0 + 16 57 1 0 + 19 58 1 0 + 20 59 1 0 + 21 60 1 0 + 21 61 1 0 + 22 62 1 0 + 25 63 1 0 + 26 64 1 0 + 27 65 1 0 + 28 66 1 0 + 34 67 1 0 + 35 68 1 0 + 35 69 1 0 + 36 70 1 0 + 39 71 1 0 + 42 72 1 0 + 43 73 1 0 + 44 74 1 0 + 44 75 1 0 + 45 76 1 0 + 48 77 1 0 + 49 78 1 0 + 50 79 1 0 + 51 80 1 0 +M CHG 4 1 -1 32 -1 33 -1 52 -1 +M END diff --git a/structures_3d/KEPQDDAACZRRIT-UHFFFAOYSA-J.xyz b/structures_3d/KEPQDDAACZRRIT-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..13681ca3faa7fbaaa5bae282de64c3f92df7652c --- /dev/null +++ b/structures_3d/KEPQDDAACZRRIT-UHFFFAOYSA-J.xyz @@ -0,0 +1,82 @@ +80 + +O -0.278391 -1.121653 -4.288285 +P -0.542889 -2.341974 -3.411121 +O -2.011417 -2.592914 -3.077804 +O 0.216223 -2.058520 -1.982249 +C 0.008150 -1.003898 -1.147906 +C -0.858282 -1.060090 -0.075959 +C -0.807820 -0.122210 1.038767 +C 0.110856 0.903682 1.119445 +C 0.928261 1.003514 0.011659 +C 0.877842 0.066975 -1.101514 +C 2.014066 0.437865 -2.030426 +C 1.950286 1.975622 -1.804192 +C 2.094427 1.930830 -0.255920 +C 3.391058 1.129198 -0.217773 +C 3.341280 0.204602 -1.316685 +C 4.313175 -0.752005 -1.533311 +C 5.339938 -0.745480 -0.610081 +C 5.389870 0.181364 0.491407 +C 4.414767 1.134542 0.708827 +C 6.623429 -0.167734 1.299487 +C 6.556400 -1.707246 1.085905 +C 6.543226 -1.655805 -0.468892 +C 7.815821 -0.839492 -0.629142 +C 7.865022 0.073489 0.455781 +C 8.874772 1.003900 0.569057 +C 9.861898 1.002442 -0.421230 +C 9.812953 0.094069 -1.500643 +C 8.775616 -0.836174 -1.617510 +O 0.409847 1.533923 2.287797 +P -0.259555 2.924583 2.850109 +O -1.730837 2.618160 3.118650 +O -0.004362 3.986485 1.784387 +O 0.521586 3.195734 4.141262 +C -1.863454 -0.568148 2.027649 +C -1.711830 -2.098896 1.789747 +C -1.943836 -2.062964 0.251032 +C -3.286455 -1.347144 0.289497 +C -3.236771 -0.423100 1.387704 +C -4.227412 0.508092 1.626822 +C -5.279195 0.467760 0.733418 +C -5.329034 -0.459181 -0.368182 +C -4.328836 -1.378256 -0.615010 +C -6.560838 -0.109313 -1.177241 +C -6.493600 1.430298 -0.963509 +C -6.480829 1.378947 0.591423 +C -7.754951 0.562612 0.751195 +C -7.804014 -0.350178 -0.333554 +C -8.815364 -1.278699 -0.448553 +C -9.804562 -1.275374 0.539838 +C -9.755748 -0.366875 1.619446 +C -8.716486 0.561212 1.737930 +O 0.155567 -3.600823 -3.938567 +H 1.946993 0.130365 -3.073360 +H 2.771653 2.515730 -2.295801 +H 1.000513 2.419395 -2.134541 +H 2.096433 2.907243 0.227195 +H 4.224580 -1.474537 -2.333763 +H 4.401016 1.801933 1.560310 +H 6.654144 0.148905 2.341944 +H 5.650349 -2.162554 1.510125 +H 7.429981 -2.236692 1.491812 +H 6.504421 -2.628649 -0.958785 +H 8.885534 1.722527 1.380181 +H 10.665923 1.731456 -0.373087 +H 10.579959 0.136062 -2.268874 +H 8.711262 -1.511423 -2.462707 +H -1.757883 -0.260844 3.067775 +H -2.467582 -2.692439 2.323339 +H -0.718258 -2.479791 2.065285 +H -1.907229 -3.038365 -0.233427 +H -4.108173 1.266828 2.392767 +H -4.284200 -2.006855 -1.497863 +H -6.592282 -0.427035 -2.219359 +H -7.366977 1.959882 -1.369632 +H -5.587314 1.885395 -1.387456 +H -6.442918 2.351285 1.082411 +H -8.823976 -1.994719 -1.261958 +H -10.610546 -2.001454 0.488260 +H -10.524781 -0.405018 2.385340 +H -8.650210 1.239020 2.580886 diff --git a/structures_3d/KEPTWXGUWBXXTF-UHFFFAOYSA-M.pdb b/structures_3d/KEPTWXGUWBXXTF-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..42cde8bebd2e9fa3230d0e7eede57d2f8309e696 --- /dev/null +++ b/structures_3d/KEPTWXGUWBXXTF-UHFFFAOYSA-M.pdb @@ -0,0 +1,45 @@ +HETATM 1 NA1 UNL 1 6.911 0.106 1.019 1.00 0.00 NA +HETATM 2 O1 UNL 1 4.877 0.063 0.726 1.00 0.00 O +HETATM 3 C1 UNL 1 4.311 -0.120 -0.513 1.00 0.00 C +HETATM 4 O2 UNL 1 5.022 -0.275 -1.563 1.00 0.00 O +HETATM 5 C2 UNL 1 2.865 -0.147 -0.695 1.00 0.00 C +HETATM 6 C3 UNL 1 2.349 -0.336 -1.970 1.00 0.00 C +HETATM 7 C4 UNL 1 0.967 -0.366 -2.175 1.00 0.00 C +HETATM 8 C5 UNL 1 0.129 -0.206 -1.091 1.00 0.00 C +HETATM 9 C6 UNL 1 0.675 -0.021 0.162 1.00 0.00 C +HETATM 10 C7 UNL 1 2.032 0.015 0.401 1.00 0.00 C +HETATM 11 C8 UNL 1 -0.216 0.135 1.220 1.00 0.00 C +HETATM 12 C9 UNL 1 -1.576 0.111 1.057 1.00 0.00 C +HETATM 13 C10 UNL 1 -2.130 -0.075 -0.206 1.00 0.00 C +HETATM 14 C11 UNL 1 -1.237 -0.229 -1.245 1.00 0.00 C +HETATM 15 C12 UNL 1 -3.491 -0.107 -0.417 1.00 0.00 C +HETATM 16 C13 UNL 1 -4.294 0.060 0.714 1.00 0.00 C +HETATM 17 C14 UNL 1 -3.741 0.245 1.962 1.00 0.00 C +HETATM 18 C15 UNL 1 -2.366 0.276 2.172 1.00 0.00 C +HETATM 19 H1 UNL 1 2.999 -0.463 -2.834 1.00 0.00 H +HETATM 20 H2 UNL 1 0.575 -0.515 -3.184 1.00 0.00 H +HETATM 21 H3 UNL 1 2.461 0.159 1.380 1.00 0.00 H +HETATM 22 H4 UNL 1 0.201 0.281 2.204 1.00 0.00 H +HETATM 23 H5 UNL 1 -1.674 -0.375 -2.235 1.00 0.00 H +HETATM 24 H6 UNL 1 -3.881 -0.251 -1.394 1.00 0.00 H +HETATM 25 H7 UNL 1 -5.361 0.035 0.542 1.00 0.00 H +HETATM 26 H8 UNL 1 -4.400 0.369 2.803 1.00 0.00 H +HETATM 27 H9 UNL 1 -2.005 0.422 3.161 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 10 10 +CONECT 6 7 7 19 +CONECT 7 8 20 +CONECT 8 9 14 14 +CONECT 9 10 11 11 +CONECT 10 21 +CONECT 11 12 22 +CONECT 12 13 18 18 +CONECT 13 14 15 15 +CONECT 14 23 +CONECT 15 16 24 +CONECT 16 17 17 25 +CONECT 17 18 26 +CONECT 18 27 +END diff --git a/structures_3d/KEPTWXGUWBXXTF-UHFFFAOYSA-M.sdf b/structures_3d/KEPTWXGUWBXXTF-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0fcbbb1347282f67104155372747797b369eff3a --- /dev/null +++ b/structures_3d/KEPTWXGUWBXXTF-UHFFFAOYSA-M.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 6.9110 0.1063 1.0193 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8769 0.0629 0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3109 -0.1202 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0217 -0.2753 -1.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8646 -0.1473 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3487 -0.3356 -1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9668 -0.3660 -2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1286 -0.2059 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6750 -0.0209 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0324 0.0146 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2163 0.1354 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5762 0.1112 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1297 -0.0754 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2370 -0.2289 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4913 -0.1068 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2936 0.0603 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7415 0.2446 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3656 0.2758 2.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9994 -0.4633 -2.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5749 -0.5152 -3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4610 0.1592 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2010 0.2808 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6739 -0.3751 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8808 -0.2511 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3613 0.0347 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4001 0.3688 2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0053 0.4219 3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 10 5 2 0 + 18 12 2 0 + 14 8 2 0 + 6 19 1 0 + 7 20 1 0 + 10 21 1 0 + 11 22 1 0 + 14 23 1 0 + 15 24 1 0 + 16 25 1 0 + 17 26 1 0 + 18 27 1 0 +M END diff --git a/structures_3d/KEPTWXGUWBXXTF-UHFFFAOYSA-M.xyz b/structures_3d/KEPTWXGUWBXXTF-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..00a22e42f6de1242fb3a428964ab5fc38607062e --- /dev/null +++ b/structures_3d/KEPTWXGUWBXXTF-UHFFFAOYSA-M.xyz @@ -0,0 +1,29 @@ +27 + +Na 6.910960 0.106333 1.019325 +O 4.876911 0.062866 0.726037 +C 4.310934 -0.120206 -0.512774 +O 5.021650 -0.275341 -1.563125 +C 2.864641 -0.147298 -0.695436 +C 2.348660 -0.335633 -1.969868 +C 0.966814 -0.366026 -2.174731 +C 0.128555 -0.205916 -1.090514 +C 0.674966 -0.020887 0.161504 +C 2.032360 0.014598 0.400847 +C -0.216344 0.135370 1.219746 +C -1.576233 0.111214 1.057170 +C -2.129674 -0.075409 -0.205621 +C -1.237001 -0.228949 -1.245481 +C -3.491310 -0.106790 -0.417041 +C -4.293645 0.060280 0.714368 +C -3.741475 0.244622 1.961712 +C -2.365616 0.275835 2.172005 +H 2.999397 -0.463295 -2.834383 +H 0.574883 -0.515173 -3.183994 +H 2.460964 0.159244 1.379652 +H 0.201014 0.280775 2.203660 +H -1.673898 -0.375129 -2.234609 +H -3.880817 -0.251119 -1.393661 +H -5.361313 0.034695 0.541961 +H -4.400068 0.368776 2.802552 +H -2.005314 0.421940 3.160698 diff --git a/structures_3d/KEVYYIMVELOXCT-UHFFFAOYSA-N.pdb b/structures_3d/KEVYYIMVELOXCT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f189d89cdaa96338b76889d47a8840d21e20244d --- /dev/null +++ b/structures_3d/KEVYYIMVELOXCT-UHFFFAOYSA-N.pdb @@ -0,0 +1,71 @@ +HETATM 1 N1 UNL 1 4.454 0.073 2.517 1.00 0.00 N +HETATM 2 C1 UNL 1 3.558 -0.122 1.359 1.00 0.00 C +HETATM 3 C2 UNL 1 4.215 0.376 0.061 1.00 0.00 C +HETATM 4 C3 UNL 1 5.558 -0.294 -0.298 1.00 0.00 C +HETATM 5 C4 UNL 1 6.133 0.349 -1.564 1.00 0.00 C +HETATM 6 C5 UNL 1 5.418 -1.803 -0.504 1.00 0.00 C +HETATM 7 C6 UNL 1 2.228 0.631 1.608 1.00 0.00 C +HETATM 8 O1 UNL 1 2.072 1.422 2.537 1.00 0.00 O +HETATM 9 N2 UNL 1 1.229 0.340 0.715 1.00 0.00 N +HETATM 10 C7 UNL 1 -0.091 0.922 0.839 1.00 0.00 C +HETATM 11 C8 UNL 1 -0.967 0.474 -0.330 1.00 0.00 C +HETATM 12 O2 UNL 1 -0.587 -0.346 -1.164 1.00 0.00 O +HETATM 13 N3 UNL 1 -2.217 1.056 -0.348 1.00 0.00 N +HETATM 14 C9 UNL 1 -3.117 0.842 -1.489 1.00 0.00 C +HETATM 15 C10 UNL 1 -4.591 0.917 -1.064 1.00 0.00 C +HETATM 16 C11 UNL 1 -4.989 -0.173 -0.096 1.00 0.00 C +HETATM 17 C12 UNL 1 -5.213 0.119 1.256 1.00 0.00 C +HETATM 18 C13 UNL 1 -5.571 -0.892 2.149 1.00 0.00 C +HETATM 19 C14 UNL 1 -5.708 -2.204 1.700 1.00 0.00 C +HETATM 20 C15 UNL 1 -5.490 -2.506 0.358 1.00 0.00 C +HETATM 21 C16 UNL 1 -5.132 -1.496 -0.537 1.00 0.00 C +HETATM 22 C17 UNL 1 -2.885 1.899 -2.573 1.00 0.00 C +HETATM 23 O3 UNL 1 -3.412 1.926 -3.674 1.00 0.00 O +HETATM 24 O4 UNL 1 -2.065 2.907 -2.198 1.00 0.00 O +HETATM 25 H1 UNL 1 3.938 -0.197 3.357 1.00 0.00 H +HETATM 26 H2 UNL 1 4.584 1.081 2.637 1.00 0.00 H +HETATM 27 H3 UNL 1 3.317 -1.189 1.287 1.00 0.00 H +HETATM 28 H4 UNL 1 3.517 0.235 -0.775 1.00 0.00 H +HETATM 29 H5 UNL 1 4.368 1.462 0.135 1.00 0.00 H +HETATM 30 H6 UNL 1 6.277 -0.122 0.512 1.00 0.00 H +HETATM 31 H7 UNL 1 6.276 1.425 -1.423 1.00 0.00 H +HETATM 32 H8 UNL 1 5.467 0.204 -2.422 1.00 0.00 H +HETATM 33 H9 UNL 1 7.106 -0.087 -1.814 1.00 0.00 H +HETATM 34 H10 UNL 1 5.131 -2.307 0.424 1.00 0.00 H +HETATM 35 H11 UNL 1 6.369 -2.240 -0.828 1.00 0.00 H +HETATM 36 H12 UNL 1 4.664 -2.032 -1.265 1.00 0.00 H +HETATM 37 H13 UNL 1 1.347 -0.386 0.013 1.00 0.00 H +HETATM 38 H14 UNL 1 0.002 2.012 0.843 1.00 0.00 H +HETATM 39 H15 UNL 1 -0.536 0.585 1.780 1.00 0.00 H +HETATM 40 H16 UNL 1 -2.311 1.942 0.134 1.00 0.00 H +HETATM 41 H17 UNL 1 -2.886 -0.131 -1.939 1.00 0.00 H +HETATM 42 H18 UNL 1 -4.802 1.899 -0.619 1.00 0.00 H +HETATM 43 H19 UNL 1 -5.245 0.849 -1.943 1.00 0.00 H +HETATM 44 H20 UNL 1 -5.111 1.137 1.627 1.00 0.00 H +HETATM 45 H21 UNL 1 -5.743 -0.657 3.196 1.00 0.00 H +HETATM 46 H22 UNL 1 -5.986 -2.991 2.396 1.00 0.00 H +HETATM 47 H23 UNL 1 -5.596 -3.529 0.007 1.00 0.00 H +HETATM 48 H24 UNL 1 -4.966 -1.751 -1.582 1.00 0.00 H +HETATM 49 H25 UNL 1 -2.011 3.473 -2.998 1.00 0.00 H +CONECT 1 2 25 26 +CONECT 2 3 7 27 +CONECT 3 4 28 29 +CONECT 4 5 6 30 +CONECT 5 31 32 33 +CONECT 6 34 35 36 +CONECT 7 8 8 9 +CONECT 9 10 37 +CONECT 10 11 38 39 +CONECT 11 12 12 13 +CONECT 13 14 40 +CONECT 14 15 22 41 +CONECT 15 16 42 43 +CONECT 16 17 17 21 +CONECT 17 18 44 +CONECT 18 19 19 45 +CONECT 19 20 46 +CONECT 20 21 21 47 +CONECT 21 48 +CONECT 22 23 23 24 +CONECT 24 49 +END diff --git a/structures_3d/KEVYYIMVELOXCT-UHFFFAOYSA-N.sdf b/structures_3d/KEVYYIMVELOXCT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3dd9d20214d261c026b6a9c44a6602dbde7a3028 --- /dev/null +++ b/structures_3d/KEVYYIMVELOXCT-UHFFFAOYSA-N.sdf @@ -0,0 +1,103 @@ + + RDKit 3D + + 49 49 0 0 0 0 0 0 0 0999 V2000 + 4.4543 0.0729 2.5165 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5576 -0.1224 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2150 0.3755 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5580 -0.2937 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1327 0.3486 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4183 -1.8026 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2281 0.6311 1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0722 1.4222 2.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2286 0.3395 0.7147 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0913 0.9216 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9671 0.4740 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5865 -0.3458 -1.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2166 1.0559 -0.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1166 0.8418 -1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5905 0.9168 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9893 -0.1733 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2134 0.1195 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5712 -0.8922 2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7085 -2.2040 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4895 -2.5058 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1322 -1.4962 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8848 1.8991 -2.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4123 1.9257 -3.6742 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0647 2.9075 -2.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9382 -0.1972 3.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5836 1.0812 2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3174 -1.1888 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5170 0.2347 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3677 1.4616 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2767 -0.1218 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2763 1.4251 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4667 0.2039 -2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1061 -0.0868 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1313 -2.3066 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3688 -2.2398 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6644 -2.0315 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3473 -0.3861 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0017 2.0121 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5360 0.5846 1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3108 1.9418 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8860 -0.1310 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8015 1.8992 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2453 0.8487 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1114 1.1366 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7431 -0.6572 3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9864 -2.9913 2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5963 -3.5290 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9656 -1.7515 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0110 3.4734 -2.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 14 22 1 0 + 22 23 2 0 + 22 24 1 0 + 21 16 1 0 + 1 25 1 0 + 1 26 1 0 + 2 27 1 0 + 3 28 1 0 + 3 29 1 0 + 4 30 1 0 + 5 31 1 0 + 5 32 1 0 + 5 33 1 0 + 6 34 1 0 + 6 35 1 0 + 6 36 1 0 + 9 37 1 0 + 10 38 1 0 + 10 39 1 0 + 13 40 1 0 + 14 41 1 0 + 15 42 1 0 + 15 43 1 0 + 17 44 1 0 + 18 45 1 0 + 19 46 1 0 + 20 47 1 0 + 21 48 1 0 + 24 49 1 0 +M END diff --git a/structures_3d/KEVYYIMVELOXCT-UHFFFAOYSA-N.xyz b/structures_3d/KEVYYIMVELOXCT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ec941e2756b964002bcd2589d10963ea5c2ba344 --- /dev/null +++ b/structures_3d/KEVYYIMVELOXCT-UHFFFAOYSA-N.xyz @@ -0,0 +1,51 @@ +49 + +N 4.454277 0.072928 2.516501 +C 3.557579 -0.122434 1.358745 +C 4.214985 0.375529 0.060753 +C 5.558016 -0.293749 -0.298157 +C 6.132715 0.348557 -1.564003 +C 5.418299 -1.802640 -0.503814 +C 2.228101 0.631078 1.608090 +O 2.072195 1.422155 2.537386 +N 1.228565 0.339529 0.714687 +C -0.091289 0.921572 0.838944 +C -0.967101 0.474040 -0.330076 +O -0.586532 -0.345802 -1.163932 +N -2.216636 1.055869 -0.347959 +C -3.116594 0.841775 -1.488911 +C -4.590518 0.916828 -1.063521 +C -4.989339 -0.173342 -0.095797 +C -5.213417 0.119472 1.256396 +C -5.571180 -0.892166 2.149174 +C -5.708490 -2.203989 1.700018 +C -5.489510 -2.505832 0.357583 +C -5.132157 -1.496190 -0.537236 +C -2.884817 1.899110 -2.572827 +O -3.412260 1.925706 -3.674210 +O -2.064686 2.907493 -2.198077 +H 3.938167 -0.197213 3.357143 +H 4.583637 1.081231 2.636687 +H 3.317368 -1.188799 1.286764 +H 3.516957 0.234742 -0.775299 +H 4.367748 1.461575 0.134621 +H 6.276689 -0.121840 0.512258 +H 6.276284 1.425083 -1.423254 +H 5.466691 0.203873 -2.421521 +H 7.106124 -0.086825 -1.813870 +H 5.131302 -2.306590 0.423894 +H 6.368794 -2.239810 -0.828413 +H 4.664425 -2.031542 -1.264624 +H 1.347296 -0.386054 0.012860 +H 0.001713 2.012083 0.843448 +H -0.535952 0.584576 1.780496 +H -2.310801 1.941824 0.133641 +H -2.886028 -0.130996 -1.938574 +H -4.801531 1.899216 -0.619286 +H -5.245343 0.848706 -1.942635 +H -5.111372 1.136551 1.626796 +H -5.743102 -0.657206 3.196406 +H -5.986396 -2.991283 2.395802 +H -5.596276 -3.529048 0.006614 +H -4.965582 -1.751467 -1.581608 +H -2.011015 3.473384 -2.998102 diff --git a/structures_3d/KEWLVUBYGUZFKX-UHFFFAOYSA-O.pdb b/structures_3d/KEWLVUBYGUZFKX-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..71f40c7c9083915c7b0a9620b38fe502e6635c46 --- /dev/null +++ b/structures_3d/KEWLVUBYGUZFKX-UHFFFAOYSA-O.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 UNL 1 1.959 -1.462 0.185 1.00 0.00 C +HETATM 2 C2 UNL 1 1.205 -0.146 0.131 1.00 0.00 C +HETATM 3 N1 UNL 1 -0.238 -0.375 -0.035 1.00 0.00 N +HETATM 4 C3 UNL 1 -1.157 0.599 -0.115 1.00 0.00 C +HETATM 5 N2 UNL 1 -0.826 1.890 -0.049 1.00 0.00 N1+ +HETATM 6 N3 UNL 1 -2.445 0.276 -0.266 1.00 0.00 N +HETATM 7 H1 UNL 1 1.804 -2.035 -0.735 1.00 0.00 H +HETATM 8 H2 UNL 1 3.031 -1.287 0.309 1.00 0.00 H +HETATM 9 H3 UNL 1 1.608 -2.076 1.021 1.00 0.00 H +HETATM 10 H4 UNL 1 1.363 0.403 1.064 1.00 0.00 H +HETATM 11 H5 UNL 1 1.562 0.444 -0.719 1.00 0.00 H +HETATM 12 H6 UNL 1 -0.567 -1.331 -0.094 1.00 0.00 H +HETATM 13 H7 UNL 1 0.136 2.180 0.065 1.00 0.00 H +HETATM 14 H8 UNL 1 -1.521 2.622 -0.110 1.00 0.00 H +HETATM 15 H9 UNL 1 -2.751 -0.687 -0.323 1.00 0.00 H +HETATM 16 H10 UNL 1 -3.163 0.986 -0.330 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 10 11 +CONECT 3 4 12 +CONECT 4 5 5 6 +CONECT 5 13 14 +CONECT 6 15 16 +END diff --git a/structures_3d/KEWLVUBYGUZFKX-UHFFFAOYSA-O.sdf b/structures_3d/KEWLVUBYGUZFKX-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6778ecfadc13390e0f168b5884c10cbea9873ccf --- /dev/null +++ b/structures_3d/KEWLVUBYGUZFKX-UHFFFAOYSA-O.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 15 0 0 0 0 0 0 0 0999 V2000 + 1.9585 -1.4624 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2046 -0.1464 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2381 -0.3752 -0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1570 0.5987 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8258 1.8902 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4451 0.2757 -0.2664 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8037 -2.0353 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0312 -1.2870 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6078 -2.0755 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3634 0.4029 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5622 0.4437 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5672 -1.3312 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1364 2.1802 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5205 2.6225 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7512 -0.6872 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1629 0.9864 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 5 13 1 0 + 5 14 1 0 + 6 15 1 0 + 6 16 1 0 +M CHG 1 5 1 +M END diff --git a/structures_3d/KEWLVUBYGUZFKX-UHFFFAOYSA-O.xyz b/structures_3d/KEWLVUBYGUZFKX-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2729a298fd684d2dd008f3d0e4a284ef11c1470e --- /dev/null +++ b/structures_3d/KEWLVUBYGUZFKX-UHFFFAOYSA-O.xyz @@ -0,0 +1,18 @@ +16 + +C 1.958538 -1.462408 0.184989 +C 1.204640 -0.146366 0.131020 +N -0.238053 -0.375242 -0.035137 +C -1.157026 0.598702 -0.115355 +N -0.825795 1.890153 -0.048856 +N -2.445148 0.275724 -0.266425 +H 1.803690 -2.035329 -0.734927 +H 3.031219 -1.287001 0.308653 +H 1.607790 -2.075527 1.021365 +H 1.363352 0.402880 1.064314 +H 1.562221 0.443687 -0.718611 +H -0.567174 -1.331168 -0.093724 +H 0.136398 2.180234 0.065108 +H -1.520540 2.622453 -0.109593 +H -2.751225 -0.687229 -0.322599 +H -3.162888 0.986437 -0.330222 diff --git a/structures_3d/KFKWRHQBZQICHA-STQMWFEESA-N.pdb b/structures_3d/KFKWRHQBZQICHA-STQMWFEESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2fd663c5fc0f2522440759709655bcd4841a6fe5 --- /dev/null +++ b/structures_3d/KFKWRHQBZQICHA-STQMWFEESA-N.pdb @@ -0,0 +1,61 @@ +HETATM 1 C1 UNL 1 5.471 1.147 1.605 1.00 0.00 C +HETATM 2 C2 UNL 1 4.616 0.120 0.855 1.00 0.00 C +HETATM 3 C3 UNL 1 5.400 -0.412 -0.344 1.00 0.00 C +HETATM 4 C4 UNL 1 3.262 0.758 0.477 1.00 0.00 C +HETATM 5 C5 UNL 1 2.225 -0.207 -0.123 1.00 0.00 C +HETATM 6 C6 UNL 1 0.801 0.392 -0.040 1.00 0.00 C +HETATM 7 O1 UNL 1 0.568 1.593 0.045 1.00 0.00 O +HETATM 8 N1 UNL 1 -0.190 -0.569 -0.151 1.00 0.00 N +HETATM 9 C7 UNL 1 -1.575 -0.177 -0.458 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.550 -1.142 0.230 1.00 0.00 C +HETATM 11 C9 UNL 1 -3.899 -0.526 0.515 1.00 0.00 C +HETATM 12 C10 UNL 1 -4.074 0.302 1.634 1.00 0.00 C +HETATM 13 C11 UNL 1 -5.315 0.881 1.898 1.00 0.00 C +HETATM 14 C12 UNL 1 -6.392 0.643 1.048 1.00 0.00 C +HETATM 15 C13 UNL 1 -6.228 -0.174 -0.069 1.00 0.00 C +HETATM 16 C14 UNL 1 -4.988 -0.756 -0.336 1.00 0.00 C +HETATM 17 C15 UNL 1 -1.784 -0.221 -1.980 1.00 0.00 C +HETATM 18 O2 UNL 1 -2.780 0.124 -2.596 1.00 0.00 O +HETATM 19 O3 UNL 1 -0.746 -0.767 -2.663 1.00 0.00 O +HETATM 20 N2 UNL 1 2.505 -0.509 -1.542 1.00 0.00 N +HETATM 21 H1 UNL 1 6.419 0.704 1.929 1.00 0.00 H +HETATM 22 H2 UNL 1 4.953 1.508 2.499 1.00 0.00 H +HETATM 23 H3 UNL 1 5.700 2.012 0.972 1.00 0.00 H +HETATM 24 H4 UNL 1 4.429 -0.717 1.539 1.00 0.00 H +HETATM 25 H5 UNL 1 5.511 0.354 -1.120 1.00 0.00 H +HETATM 26 H6 UNL 1 6.403 -0.732 -0.042 1.00 0.00 H +HETATM 27 H7 UNL 1 4.911 -1.285 -0.784 1.00 0.00 H +HETATM 28 H8 UNL 1 3.426 1.606 -0.202 1.00 0.00 H +HETATM 29 H9 UNL 1 2.833 1.194 1.390 1.00 0.00 H +HETATM 30 H10 UNL 1 2.228 -1.144 0.449 1.00 0.00 H +HETATM 31 H11 UNL 1 0.107 -1.460 -0.533 1.00 0.00 H +HETATM 32 H12 UNL 1 -1.724 0.859 -0.135 1.00 0.00 H +HETATM 33 H13 UNL 1 -2.133 -1.478 1.190 1.00 0.00 H +HETATM 34 H14 UNL 1 -2.677 -2.056 -0.364 1.00 0.00 H +HETATM 35 H15 UNL 1 -3.242 0.502 2.306 1.00 0.00 H +HETATM 36 H16 UNL 1 -5.441 1.523 2.767 1.00 0.00 H +HETATM 37 H17 UNL 1 -7.358 1.098 1.251 1.00 0.00 H +HETATM 38 H18 UNL 1 -7.065 -0.353 -0.739 1.00 0.00 H +HETATM 39 H19 UNL 1 -4.878 -1.380 -1.220 1.00 0.00 H +HETATM 40 H20 UNL 1 -1.044 -0.704 -3.597 1.00 0.00 H +HETATM 41 H21 UNL 1 1.681 -0.929 -1.976 1.00 0.00 H +HETATM 42 H22 UNL 1 2.634 0.377 -2.035 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 4 24 +CONECT 3 25 26 27 +CONECT 4 5 28 29 +CONECT 5 6 20 30 +CONECT 6 7 7 8 +CONECT 8 9 31 +CONECT 9 10 17 32 +CONECT 10 11 33 34 +CONECT 11 12 12 16 +CONECT 12 13 35 +CONECT 13 14 14 36 +CONECT 14 15 37 +CONECT 15 16 16 38 +CONECT 16 39 +CONECT 17 18 18 19 +CONECT 19 40 +CONECT 20 41 42 +END diff --git a/structures_3d/KFKWRHQBZQICHA-STQMWFEESA-N.sdf b/structures_3d/KFKWRHQBZQICHA-STQMWFEESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a3f86685b04e87fa5ef563db4bab7056acff538f --- /dev/null +++ b/structures_3d/KFKWRHQBZQICHA-STQMWFEESA-N.sdf @@ -0,0 +1,89 @@ + + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + 5.4714 1.1474 1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6162 0.1204 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4001 -0.4118 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2619 0.7578 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2252 -0.2074 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8009 0.3922 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5676 1.5927 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1897 -0.5688 -0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5748 -0.1769 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5497 -1.1418 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8990 -0.5260 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0738 0.3016 1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3153 0.8814 1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3923 0.6428 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2281 -0.1741 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9876 -0.7561 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7842 -0.2206 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7798 0.1236 -2.5964 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7458 -0.7666 -2.6633 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5049 -0.5090 -1.5423 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4191 0.7040 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9528 1.5083 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6998 2.0120 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4285 -0.7168 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5112 0.3536 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4034 -0.7322 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9105 -1.2852 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4258 1.6058 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8329 1.1939 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2278 -1.1435 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1075 -1.4596 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7245 0.8589 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1327 -1.4779 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6773 -2.0564 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2424 0.5024 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4409 1.5226 2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3580 1.0975 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0654 -0.3534 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8776 -1.3802 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0438 -0.7036 -3.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6811 -0.9286 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6338 0.3775 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 9 17 1 0 + 17 18 2 0 + 17 19 1 0 + 5 20 1 0 + 16 11 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 2 24 1 0 + 3 25 1 0 + 3 26 1 0 + 3 27 1 0 + 4 28 1 0 + 4 29 1 0 + 5 30 1 0 + 8 31 1 0 + 9 32 1 0 + 10 33 1 0 + 10 34 1 0 + 12 35 1 0 + 13 36 1 0 + 14 37 1 0 + 15 38 1 0 + 16 39 1 0 + 19 40 1 0 + 20 41 1 0 + 20 42 1 0 +M END diff --git a/structures_3d/KFKWRHQBZQICHA-STQMWFEESA-N.xyz b/structures_3d/KFKWRHQBZQICHA-STQMWFEESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..59ae6748becb5e430fddad18b079c9947d952805 --- /dev/null +++ b/structures_3d/KFKWRHQBZQICHA-STQMWFEESA-N.xyz @@ -0,0 +1,44 @@ +42 + +C 5.471427 1.147409 1.604787 +C 4.616180 0.120399 0.854516 +C 5.400101 -0.411784 -0.344444 +C 3.261917 0.757837 0.476982 +C 2.225186 -0.207433 -0.122567 +C 0.800891 0.392202 -0.040021 +O 0.567603 1.592741 0.045078 +N -0.189679 -0.568751 -0.151494 +C -1.574763 -0.176945 -0.458150 +C -2.549655 -1.141782 0.230455 +C -3.899026 -0.526017 0.515149 +C -4.073774 0.301564 1.633691 +C -5.315269 0.881366 1.898460 +C -6.392272 0.642791 1.047574 +C -6.228105 -0.174096 -0.069337 +C -4.987554 -0.756094 -0.335555 +C -1.784241 -0.220639 -1.980329 +O -2.779768 0.123568 -2.596441 +O -0.745822 -0.766627 -2.663330 +N 2.504949 -0.509000 -1.542261 +H 6.419147 0.704025 1.928561 +H 4.952799 1.508330 2.499307 +H 5.699773 2.011961 0.972225 +H 4.428541 -0.716769 1.539025 +H 5.511151 0.353626 -1.119732 +H 6.403363 -0.732184 -0.042302 +H 4.910542 -1.285169 -0.784164 +H 3.425788 1.605842 -0.202189 +H 2.832912 1.193850 1.389915 +H 2.227824 -1.143501 0.448775 +H 0.107470 -1.459588 -0.533176 +H -1.724473 0.858944 -0.134899 +H -2.132674 -1.477938 1.190126 +H -2.677345 -2.056353 -0.364087 +H -3.242400 0.502443 2.306412 +H -5.440890 1.522586 2.767013 +H -7.357975 1.097524 1.251468 +H -7.065380 -0.353440 -0.738804 +H -4.877625 -1.380209 -1.219759 +H -1.043804 -0.703553 -3.597408 +H 1.681144 -0.928588 -1.975856 +H 2.633787 0.377454 -2.035167 diff --git a/structures_3d/KFRYDVQQKHEVSQ-UHFFFAOYSA-N.pdb b/structures_3d/KFRYDVQQKHEVSQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9fdf813b3e681c4e1807460aefe449c22c9b9f3a --- /dev/null +++ b/structures_3d/KFRYDVQQKHEVSQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,81 @@ +HETATM 1 O1 UNL 1 -0.823 -0.562 1.048 1.00 0.00 O +HETATM 2 C1 UNL 1 -1.458 0.060 0.191 1.00 0.00 C +HETATM 3 C2 UNL 1 -2.985 -0.058 0.063 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.337 -0.962 -1.140 1.00 0.00 C +HETATM 5 C4 UNL 1 -4.863 -1.115 -1.269 1.00 0.00 C +HETATM 6 C5 UNL 1 -5.498 0.272 -1.465 1.00 0.00 C +HETATM 7 C6 UNL 1 -5.177 1.175 -0.261 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.651 1.324 -0.136 1.00 0.00 C +HETATM 9 C8 UNL 1 -5.733 0.531 1.018 1.00 0.00 C +HETATM 10 C9 UNL 1 -5.100 -0.854 1.225 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.576 -0.699 1.345 1.00 0.00 C +HETATM 12 C11 UNL 1 -5.421 -1.748 0.016 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.713 0.937 -0.798 1.00 0.00 C +HETATM 14 N1 UNL 1 0.753 0.770 -0.593 1.00 0.00 N1+ +HETATM 15 C13 UNL 1 1.400 1.556 0.297 1.00 0.00 C +HETATM 16 C14 UNL 1 2.761 1.376 0.548 1.00 0.00 C +HETATM 17 C15 UNL 1 3.478 0.367 -0.104 1.00 0.00 C +HETATM 18 C16 UNL 1 2.774 -0.429 -1.015 1.00 0.00 C +HETATM 19 C17 UNL 1 1.414 -0.215 -1.243 1.00 0.00 C +HETATM 20 C18 UNL 1 4.909 0.138 0.174 1.00 0.00 C +HETATM 21 C19 UNL 1 5.851 1.167 0.066 1.00 0.00 C +HETATM 22 C20 UNL 1 7.198 0.927 0.340 1.00 0.00 C +HETATM 23 N2 UNL 1 7.615 -0.302 0.714 1.00 0.00 N1+ +HETATM 24 C21 UNL 1 6.734 -1.318 0.840 1.00 0.00 C +HETATM 25 C22 UNL 1 5.380 -1.120 0.571 1.00 0.00 C +HETATM 26 C23 UNL 1 9.042 -0.531 1.014 1.00 0.00 C +HETATM 27 H1 UNL 1 -2.870 -1.948 -1.023 1.00 0.00 H +HETATM 28 H2 UNL 1 -2.935 -0.542 -2.071 1.00 0.00 H +HETATM 29 H3 UNL 1 -5.099 -1.754 -2.128 1.00 0.00 H +HETATM 30 H4 UNL 1 -5.120 0.730 -2.388 1.00 0.00 H +HETATM 31 H5 UNL 1 -6.584 0.174 -1.580 1.00 0.00 H +HETATM 32 H6 UNL 1 -5.633 2.161 -0.407 1.00 0.00 H +HETATM 33 H7 UNL 1 -3.404 1.987 0.703 1.00 0.00 H +HETATM 34 H8 UNL 1 -3.268 1.813 -1.040 1.00 0.00 H +HETATM 35 H9 UNL 1 -5.523 1.172 1.883 1.00 0.00 H +HETATM 36 H10 UNL 1 -6.824 0.438 0.948 1.00 0.00 H +HETATM 37 H11 UNL 1 -5.499 -1.310 2.138 1.00 0.00 H +HETATM 38 H12 UNL 1 -3.332 -0.085 2.222 1.00 0.00 H +HETATM 39 H13 UNL 1 -3.124 -1.684 1.523 1.00 0.00 H +HETATM 40 H14 UNL 1 -4.988 -2.745 0.162 1.00 0.00 H +HETATM 41 H15 UNL 1 -6.507 -1.882 -0.073 1.00 0.00 H +HETATM 42 H16 UNL 1 -0.939 0.652 -1.829 1.00 0.00 H +HETATM 43 H17 UNL 1 -0.952 1.992 -0.640 1.00 0.00 H +HETATM 44 H18 UNL 1 0.820 2.312 0.820 1.00 0.00 H +HETATM 45 H19 UNL 1 3.243 2.016 1.287 1.00 0.00 H +HETATM 46 H20 UNL 1 3.273 -1.231 -1.557 1.00 0.00 H +HETATM 47 H21 UNL 1 0.848 -0.837 -1.930 1.00 0.00 H +HETATM 48 H22 UNL 1 5.552 2.168 -0.244 1.00 0.00 H +HETATM 49 H23 UNL 1 7.947 1.712 0.263 1.00 0.00 H +HETATM 50 H24 UNL 1 7.119 -2.283 1.161 1.00 0.00 H +HETATM 51 H25 UNL 1 4.695 -1.959 0.693 1.00 0.00 H +HETATM 52 H26 UNL 1 9.296 -1.566 0.773 1.00 0.00 H +HETATM 53 H27 UNL 1 9.188 -0.330 2.078 1.00 0.00 H +HETATM 54 H28 UNL 1 9.648 0.142 0.402 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 13 +CONECT 3 4 8 11 +CONECT 4 5 27 28 +CONECT 5 6 12 29 +CONECT 6 7 30 31 +CONECT 7 8 9 32 +CONECT 8 33 34 +CONECT 9 10 35 36 +CONECT 10 11 12 37 +CONECT 11 38 39 +CONECT 12 40 41 +CONECT 13 14 42 43 +CONECT 14 15 15 19 +CONECT 15 16 44 +CONECT 16 17 17 45 +CONECT 17 18 20 +CONECT 18 19 19 46 +CONECT 19 47 +CONECT 20 21 21 25 +CONECT 21 22 48 +CONECT 22 23 23 49 +CONECT 23 24 26 +CONECT 24 25 25 50 +CONECT 25 51 +CONECT 26 52 53 54 +END diff --git a/structures_3d/KFRYDVQQKHEVSQ-UHFFFAOYSA-N.sdf b/structures_3d/KFRYDVQQKHEVSQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..474051b8ca0a9fea7ef075784575adb617d7720d --- /dev/null +++ b/structures_3d/KFRYDVQQKHEVSQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,118 @@ + + RDKit 3D + + 54 58 0 0 0 0 0 0 0 0999 V2000 + -0.8235 -0.5618 1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4581 0.0602 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9850 -0.0576 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3372 -0.9615 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8634 -1.1154 -1.2691 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.4979 0.2723 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1772 1.1751 -0.2613 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6506 1.3235 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7330 0.5308 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1004 -0.8541 1.2252 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.5756 -0.6994 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4215 -1.7480 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7132 0.9369 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7528 0.7696 -0.5927 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4001 1.5562 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7607 1.3761 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4779 0.3674 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7740 -0.4288 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4142 -0.2147 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9089 0.1377 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8509 1.1670 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1982 0.9274 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6149 -0.3020 0.7139 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7342 -1.3183 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3798 -1.1198 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0424 -0.5310 1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8701 -1.9481 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9349 -0.5416 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0987 -1.7542 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1203 0.7298 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5844 0.1741 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6332 2.1608 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4041 1.9869 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2684 1.8135 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5230 1.1724 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8237 0.4378 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4990 -1.3099 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3315 -0.0852 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1238 -1.6842 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9884 -2.7453 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5066 -1.8819 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9394 0.6519 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9524 1.9919 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8203 2.3124 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2429 2.0158 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2731 -1.2311 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8477 -0.8373 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5516 2.1678 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9467 1.7121 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1191 -2.2832 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6954 -1.9589 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2960 -1.5664 0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1882 -0.3303 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6485 0.1425 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 1 0 + 2 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 17 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 23 26 1 0 + 11 3 1 0 + 19 14 1 0 + 25 20 1 0 + 8 3 1 0 + 12 5 1 0 + 4 27 1 0 + 4 28 1 0 + 5 29 1 6 + 6 30 1 0 + 6 31 1 0 + 7 32 1 6 + 8 33 1 0 + 8 34 1 0 + 9 35 1 0 + 9 36 1 0 + 10 37 1 1 + 11 38 1 0 + 11 39 1 0 + 12 40 1 0 + 12 41 1 0 + 13 42 1 0 + 13 43 1 0 + 15 44 1 0 + 16 45 1 0 + 18 46 1 0 + 19 47 1 0 + 21 48 1 0 + 22 49 1 0 + 24 50 1 0 + 25 51 1 0 + 26 52 1 0 + 26 53 1 0 + 26 54 1 0 +M CHG 2 14 1 23 1 +M END diff --git a/structures_3d/KFRYDVQQKHEVSQ-UHFFFAOYSA-N.xyz b/structures_3d/KFRYDVQQKHEVSQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5e2368ed735c284dd61fc921fe986f640df8c3e0 --- /dev/null +++ b/structures_3d/KFRYDVQQKHEVSQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,56 @@ +54 + +O -0.823491 -0.561814 1.048030 +C -1.458145 0.060159 0.191243 +C -2.985035 -0.057635 0.062615 +C -3.337190 -0.961539 -1.140290 +C -4.863393 -1.115376 -1.269068 +C -5.497875 0.272309 -1.465121 +C -5.177202 1.175118 -0.261252 +C -3.650578 1.323505 -0.135847 +C -5.732969 0.530780 1.018123 +C -5.100370 -0.854064 1.225222 +C -3.575618 -0.699354 1.344829 +C -5.421473 -1.747962 0.016255 +C -0.713180 0.936863 -0.798099 +N 0.752767 0.769647 -0.592686 +C 1.400098 1.556230 0.297283 +C 2.760723 1.376147 0.548403 +C 3.477917 0.367399 -0.104190 +C 2.773984 -0.428816 -1.014615 +C 1.414196 -0.214709 -1.242667 +C 4.908871 0.137739 0.174385 +C 5.850934 1.167010 0.065571 +C 7.198194 0.927351 0.339880 +N 7.614928 -0.301960 0.713890 +C 6.734226 -1.318258 0.840077 +C 5.379758 -1.119829 0.570666 +C 9.042435 -0.530959 1.013729 +H -2.870062 -1.948147 -1.022895 +H -2.934908 -0.541610 -2.070557 +H -5.098695 -1.754180 -2.127641 +H -5.120330 0.729808 -2.387856 +H -6.584367 0.174132 -1.580069 +H -5.633231 2.160763 -0.406744 +H -3.404113 1.986900 0.703277 +H -3.268417 1.813474 -1.039982 +H -5.523042 1.172358 1.882727 +H -6.823675 0.437833 0.947761 +H -5.498987 -1.309916 2.138384 +H -3.331535 -0.085205 2.221763 +H -3.123843 -1.684170 1.523397 +H -4.988433 -2.745268 0.161572 +H -6.506568 -1.881907 -0.072639 +H -0.939415 0.651911 -1.828543 +H -0.952363 1.991872 -0.640013 +H 0.820254 2.312374 0.820472 +H 3.242857 2.015821 1.286787 +H 3.273144 -1.231052 -1.556925 +H 0.847718 -0.837288 -1.930470 +H 5.551597 2.167816 -0.243517 +H 7.946665 1.712139 0.263353 +H 7.119136 -2.283220 1.160567 +H 4.695427 -1.958946 0.693344 +H 9.296002 -1.566428 0.772517 +H 9.188204 -0.330340 2.077921 +H 9.648465 0.142496 0.402335 diff --git a/structures_3d/KFVHGHHBBSXKDS-UHFFFAOYSA-K.pdb b/structures_3d/KFVHGHHBBSXKDS-UHFFFAOYSA-K.pdb new file mode 100644 index 0000000000000000000000000000000000000000..857000252ed1608af00dd302fc7c1bf41d8ecab7 --- /dev/null +++ b/structures_3d/KFVHGHHBBSXKDS-UHFFFAOYSA-K.pdb @@ -0,0 +1,203 @@ +HETATM 1 O1 UNL 1 -8.379 -2.064 0.572 1.00 0.00 O +HETATM 2 C1 UNL 1 -9.173 -1.814 1.662 1.00 0.00 C +HETATM 3 C2 UNL 1 -8.552 -1.794 2.922 1.00 0.00 C +HETATM 4 C3 UNL 1 -7.063 -1.973 3.108 1.00 0.00 C +HETATM 5 C4 UNL 1 -6.101 -1.034 2.400 1.00 0.00 C +HETATM 6 C5 UNL 1 -6.335 0.334 2.174 1.00 0.00 C +HETATM 7 C6 UNL 1 -5.389 1.134 1.514 1.00 0.00 C +HETATM 8 C7 UNL 1 -5.650 2.582 1.147 1.00 0.00 C +HETATM 9 C8 UNL 1 -6.217 2.713 -0.253 1.00 0.00 C +HETATM 10 C9 UNL 1 -7.603 2.698 -0.509 1.00 0.00 C +HETATM 11 O2 UNL 1 -8.428 2.664 0.590 1.00 0.00 O +HETATM 12 C10 UNL 1 -8.105 2.659 -1.825 1.00 0.00 C +HETATM 13 C11 UNL 1 -9.571 2.674 -2.215 1.00 0.00 C +HETATM 14 C12 UNL 1 -10.612 1.806 -1.527 1.00 0.00 C +HETATM 15 C13 UNL 1 -11.938 2.288 -1.574 1.00 0.00 C +HETATM 16 C14 UNL 1 -12.996 1.542 -1.055 1.00 0.00 C +HETATM 17 S1 UNL 1 -14.704 2.133 -1.281 1.00 0.00 S +HETATM 18 O3 UNL 1 -15.442 0.905 -1.570 1.00 0.00 O +HETATM 19 O4 UNL 1 -14.993 2.765 0.001 1.00 0.00 O1- +HETATM 20 O5 UNL 1 -14.592 3.054 -2.414 1.00 0.00 O +HETATM 21 C15 UNL 1 -12.770 0.290 -0.485 1.00 0.00 C +HETATM 22 C16 UNL 1 -11.466 -0.238 -0.433 1.00 0.00 C +HETATM 23 C17 UNL 1 -11.254 -1.612 0.167 1.00 0.00 C +HETATM 24 C18 UNL 1 -10.563 -1.620 1.517 1.00 0.00 C +HETATM 25 C19 UNL 1 -11.338 -1.455 2.682 1.00 0.00 C +HETATM 26 C20 UNL 1 -10.410 0.524 -0.983 1.00 0.00 C +HETATM 27 O6 UNL 1 -9.165 -0.044 -0.997 1.00 0.00 O +HETATM 28 C21 UNL 1 -7.173 2.715 -2.888 1.00 0.00 C +HETATM 29 C22 UNL 1 -5.801 2.781 -2.640 1.00 0.00 C +HETATM 30 S2 UNL 1 -4.614 2.839 -4.013 1.00 0.00 S +HETATM 31 O7 UNL 1 -5.390 2.357 -5.154 1.00 0.00 O +HETATM 32 O8 UNL 1 -4.261 4.254 -4.046 1.00 0.00 O1- +HETATM 33 O9 UNL 1 -3.551 1.942 -3.567 1.00 0.00 O +HETATM 34 C23 UNL 1 -5.323 2.767 -1.336 1.00 0.00 C +HETATM 35 C24 UNL 1 -4.169 0.551 1.115 1.00 0.00 C +HETATM 36 C25 UNL 1 -3.891 -0.798 1.356 1.00 0.00 C +HETATM 37 C26 UNL 1 -2.623 -1.397 0.936 1.00 0.00 C +HETATM 38 C27 UNL 1 -2.529 -2.087 -0.281 1.00 0.00 C +HETATM 39 C28 UNL 1 -1.327 -2.678 -0.677 1.00 0.00 C +HETATM 40 C29 UNL 1 -0.192 -2.578 0.137 1.00 0.00 C +HETATM 41 C30 UNL 1 1.111 -3.197 -0.242 1.00 0.00 C +HETATM 42 N1 UNL 1 1.344 -3.331 -1.597 1.00 0.00 N +HETATM 43 C31 UNL 1 2.618 -3.818 -2.100 1.00 0.00 C +HETATM 44 C32 UNL 1 3.546 -2.699 -2.575 1.00 0.00 C +HETATM 45 O10 UNL 1 3.891 -1.833 -1.490 1.00 0.00 O +HETATM 46 C33 UNL 1 4.887 -0.878 -1.831 1.00 0.00 C +HETATM 47 C34 UNL 1 6.164 -1.181 -1.044 1.00 0.00 C +HETATM 48 O11 UNL 1 7.305 -0.411 -1.441 1.00 0.00 O +HETATM 49 C35 UNL 1 7.207 1.002 -1.237 1.00 0.00 C +HETATM 50 C36 UNL 1 7.264 1.427 0.236 1.00 0.00 C +HETATM 51 O12 UNL 1 8.589 1.397 0.786 1.00 0.00 O +HETATM 52 C37 UNL 1 9.101 0.080 0.983 1.00 0.00 C +HETATM 53 C38 UNL 1 10.257 0.121 1.981 1.00 0.00 C +HETATM 54 N2 UNL 1 11.483 0.671 1.440 1.00 0.00 N +HETATM 55 C39 UNL 1 12.250 0.183 0.419 1.00 0.00 C +HETATM 56 C40 UNL 1 13.359 1.002 0.414 1.00 0.00 C +HETATM 57 C41 UNL 1 14.549 1.008 -0.473 1.00 0.00 C +HETATM 58 O13 UNL 1 15.433 -0.084 -0.176 1.00 0.00 O +HETATM 59 C42 UNL 1 16.745 0.147 -0.482 1.00 0.00 C +HETATM 60 C43 UNL 1 17.778 -0.333 0.372 1.00 0.00 C +HETATM 61 N3 UNL 1 17.695 -1.013 1.523 1.00 0.00 N +HETATM 62 O14 UNL 1 18.993 -1.205 1.949 1.00 0.00 O +HETATM 63 N4 UNL 1 19.911 -0.651 1.075 1.00 0.00 N +HETATM 64 C44 UNL 1 19.194 -0.114 0.078 1.00 0.00 C +HETATM 65 C45 UNL 1 17.190 0.824 -1.643 1.00 0.00 C +HETATM 66 C46 UNL 1 18.557 1.051 -1.933 1.00 0.00 C +HETATM 67 C47 UNL 1 19.575 0.580 -1.082 1.00 0.00 C +HETATM 68 N5 UNL 1 20.965 0.808 -1.367 1.00 0.00 N1+ +HETATM 69 O15 UNL 1 21.270 1.942 -1.763 1.00 0.00 O1- +HETATM 70 O16 UNL 1 21.746 -0.143 -1.253 1.00 0.00 O +HETATM 71 N6 UNL 1 13.233 1.927 1.417 1.00 0.00 N +HETATM 72 N7 UNL 1 12.090 1.703 2.048 1.00 0.00 N +HETATM 73 O17 UNL 1 1.913 -3.521 0.630 1.00 0.00 O +HETATM 74 C48 UNL 1 -0.280 -1.900 1.358 1.00 0.00 C +HETATM 75 C49 UNL 1 -1.484 -1.308 1.751 1.00 0.00 C +HETATM 76 C50 UNL 1 -4.864 -1.573 1.994 1.00 0.00 C +HETATM 77 O18 UNL 1 -7.503 0.874 2.627 1.00 0.00 O +HETATM 78 C51 UNL 1 -9.351 -1.642 4.063 1.00 0.00 C +HETATM 79 C52 UNL 1 -10.734 -1.483 3.943 1.00 0.00 C +HETATM 80 S3 UNL 1 -11.732 -1.435 5.458 1.00 0.00 S +HETATM 81 O19 UNL 1 -13.040 -1.928 5.026 1.00 0.00 O +HETATM 82 O20 UNL 1 -11.678 -0.026 5.833 1.00 0.00 O1- +HETATM 83 O21 UNL 1 -11.014 -2.344 6.355 1.00 0.00 O +HETATM 84 H1 UNL 1 -8.760 -1.580 -0.190 1.00 0.00 H +HETATM 85 H2 UNL 1 -6.848 -3.008 2.805 1.00 0.00 H +HETATM 86 H3 UNL 1 -6.810 -1.920 4.178 1.00 0.00 H +HETATM 87 H4 UNL 1 -4.709 3.147 1.211 1.00 0.00 H +HETATM 88 H5 UNL 1 -6.295 3.069 1.886 1.00 0.00 H +HETATM 89 H6 UNL 1 -9.356 2.774 0.312 1.00 0.00 H +HETATM 90 H7 UNL 1 -9.876 3.726 -2.111 1.00 0.00 H +HETATM 91 H8 UNL 1 -9.660 2.441 -3.288 1.00 0.00 H +HETATM 92 H9 UNL 1 -12.159 3.245 -2.041 1.00 0.00 H +HETATM 93 H10 UNL 1 -13.617 -0.270 -0.091 1.00 0.00 H +HETATM 94 H11 UNL 1 -12.223 -2.122 0.277 1.00 0.00 H +HETATM 95 H12 UNL 1 -10.717 -2.243 -0.553 1.00 0.00 H +HETATM 96 H13 UNL 1 -12.417 -1.320 2.622 1.00 0.00 H +HETATM 97 H14 UNL 1 -8.636 0.526 -0.390 1.00 0.00 H +HETATM 98 H15 UNL 1 -7.512 2.711 -3.922 1.00 0.00 H +HETATM 99 H16 UNL 1 -4.245 2.781 -1.174 1.00 0.00 H +HETATM 100 H17 UNL 1 -3.434 1.156 0.587 1.00 0.00 H +HETATM 101 H18 UNL 1 -3.411 -2.172 -0.921 1.00 0.00 H +HETATM 102 H19 UNL 1 -1.307 -3.236 -1.609 1.00 0.00 H +HETATM 103 H20 UNL 1 0.771 -2.780 -2.222 1.00 0.00 H +HETATM 104 H21 UNL 1 3.113 -4.408 -1.322 1.00 0.00 H +HETATM 105 H22 UNL 1 2.387 -4.478 -2.942 1.00 0.00 H +HETATM 106 H23 UNL 1 3.050 -2.104 -3.354 1.00 0.00 H +HETATM 107 H24 UNL 1 4.460 -3.144 -2.993 1.00 0.00 H +HETATM 108 H25 UNL 1 4.498 0.104 -1.544 1.00 0.00 H +HETATM 109 H26 UNL 1 5.085 -0.838 -2.909 1.00 0.00 H +HETATM 110 H27 UNL 1 5.988 -1.090 0.032 1.00 0.00 H +HETATM 111 H28 UNL 1 6.434 -2.233 -1.208 1.00 0.00 H +HETATM 112 H29 UNL 1 8.059 1.444 -1.766 1.00 0.00 H +HETATM 113 H30 UNL 1 6.298 1.380 -1.711 1.00 0.00 H +HETATM 114 H31 UNL 1 6.940 2.474 0.308 1.00 0.00 H +HETATM 115 H32 UNL 1 6.595 0.837 0.873 1.00 0.00 H +HETATM 116 H33 UNL 1 8.313 -0.561 1.397 1.00 0.00 H +HETATM 117 H34 UNL 1 9.423 -0.333 0.022 1.00 0.00 H +HETATM 118 H35 UNL 1 9.981 0.723 2.852 1.00 0.00 H +HETATM 119 H36 UNL 1 10.500 -0.890 2.319 1.00 0.00 H +HETATM 120 H37 UNL 1 11.961 -0.667 -0.181 1.00 0.00 H +HETATM 121 H38 UNL 1 14.223 0.919 -1.519 1.00 0.00 H +HETATM 122 H39 UNL 1 15.064 1.970 -0.355 1.00 0.00 H +HETATM 123 H40 UNL 1 16.457 1.188 -2.366 1.00 0.00 H +HETATM 124 H41 UNL 1 18.819 1.596 -2.841 1.00 0.00 H +HETATM 125 H42 UNL 1 0.592 -1.825 2.005 1.00 0.00 H +HETATM 126 H43 UNL 1 -1.538 -0.785 2.703 1.00 0.00 H +HETATM 127 H44 UNL 1 -4.662 -2.629 2.174 1.00 0.00 H +HETATM 128 H45 UNL 1 -7.786 1.597 2.032 1.00 0.00 H +HETATM 129 H46 UNL 1 -8.914 -1.652 5.059 1.00 0.00 H +CONECT 1 2 84 +CONECT 2 3 24 24 +CONECT 3 4 78 78 +CONECT 4 5 85 86 +CONECT 5 6 6 76 +CONECT 6 7 77 +CONECT 7 8 35 35 +CONECT 8 9 87 88 +CONECT 9 10 34 34 +CONECT 10 11 12 12 +CONECT 11 89 +CONECT 12 13 28 +CONECT 13 14 90 91 +CONECT 14 15 26 26 +CONECT 15 16 16 92 +CONECT 16 17 21 +CONECT 17 18 18 19 20 +CONECT 17 20 +CONECT 21 22 22 93 +CONECT 22 23 26 +CONECT 23 24 94 95 +CONECT 24 25 +CONECT 25 79 79 96 +CONECT 26 27 +CONECT 27 97 +CONECT 28 29 29 98 +CONECT 29 30 34 +CONECT 30 31 31 32 33 +CONECT 30 33 +CONECT 34 99 +CONECT 35 36 100 +CONECT 36 37 76 76 +CONECT 37 38 75 75 +CONECT 38 39 39 101 +CONECT 39 40 102 +CONECT 40 41 74 74 +CONECT 41 42 73 73 +CONECT 42 43 103 +CONECT 43 44 104 105 +CONECT 44 45 106 107 +CONECT 45 46 +CONECT 46 47 108 109 +CONECT 47 48 110 111 +CONECT 48 49 +CONECT 49 50 112 113 +CONECT 50 51 114 115 +CONECT 51 52 +CONECT 52 53 116 117 +CONECT 53 54 118 119 +CONECT 54 55 72 +CONECT 55 56 56 120 +CONECT 56 57 71 +CONECT 57 58 121 122 +CONECT 58 59 +CONECT 59 60 65 65 +CONECT 60 61 61 64 +CONECT 61 62 +CONECT 62 63 +CONECT 63 64 64 +CONECT 64 67 +CONECT 65 66 123 +CONECT 66 67 67 124 +CONECT 67 68 +CONECT 68 69 70 70 +CONECT 71 72 72 +CONECT 74 75 125 +CONECT 75 126 +CONECT 76 127 +CONECT 77 128 +CONECT 78 79 129 +CONECT 79 80 +CONECT 80 81 81 82 83 +CONECT 80 83 +END diff --git a/structures_3d/KFVHGHHBBSXKDS-UHFFFAOYSA-K.sdf b/structures_3d/KFVHGHHBBSXKDS-UHFFFAOYSA-K.sdf new file mode 100644 index 0000000000000000000000000000000000000000..74859e9e2ce9a07380f2d7a5667daada512686a1 --- /dev/null +++ b/structures_3d/KFVHGHHBBSXKDS-UHFFFAOYSA-K.sdf @@ -0,0 +1,272 @@ + + RDKit 3D + +129137 0 0 0 0 0 0 0 0999 V2000 + -8.3794 -2.0635 0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1735 -1.8140 1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5518 -1.7939 2.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0628 -1.9732 3.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1006 -1.0336 2.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3347 0.3336 2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3894 1.1345 1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6505 2.5823 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2173 2.7132 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6034 2.6984 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4276 2.6642 0.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1052 2.6587 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5711 2.6742 -2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6117 1.8063 -1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9375 2.2879 -1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9960 1.5420 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.7036 2.1334 -1.2815 S 0 0 0 0 0 0 0 0 0 0 0 0 + -15.4420 0.9053 -1.5702 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.9932 2.7652 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.5920 3.0542 -2.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7701 0.2896 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4663 -0.2384 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2544 -1.6119 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5626 -1.6202 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3382 -1.4553 2.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4100 0.5238 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1654 -0.0445 -0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1729 2.7148 -2.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8009 2.7807 -2.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6140 2.8394 -4.0130 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3901 2.3569 -5.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2606 4.2543 -4.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5506 1.9415 -3.5675 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3228 2.7666 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1693 0.5514 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8913 -0.7979 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6233 -1.3969 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5291 -2.0870 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3270 -2.6779 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1920 -2.5778 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1111 -3.1969 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3438 -3.3314 -1.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6175 -3.8179 -2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5455 -2.6986 -2.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8912 -1.8327 -1.4896 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8873 -0.8776 -1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1643 -1.1809 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3049 -0.4106 -1.4408 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2072 1.0024 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2639 1.4269 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5890 1.3967 0.7858 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1013 0.0803 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2568 0.1213 1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4825 0.6707 1.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2499 0.1831 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3586 1.0021 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5487 1.0083 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4334 -0.0838 -0.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7451 0.1467 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.7775 -0.3331 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6946 -1.0127 1.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 18.9935 -1.2050 1.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 + 19.9106 -0.6510 1.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 + 19.1944 -0.1144 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.1903 0.8241 -1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5570 1.0509 -1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.5753 0.5804 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.9651 0.8081 -1.3665 N 0 0 0 0 0 0 0 0 0 0 0 0 + 21.2703 1.9421 -1.7629 O 0 0 0 0 0 0 0 0 0 0 0 0 + 21.7455 -0.1434 -1.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2335 1.9272 1.4167 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0903 1.7034 2.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9130 -3.5213 0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2799 -1.9002 1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4844 -1.3079 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8640 -1.5734 1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5033 0.8741 2.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3505 -1.6422 4.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7339 -1.4829 3.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7317 -1.4352 5.4577 S 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0397 -1.9277 5.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6782 -0.0258 5.8334 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0138 -2.3443 6.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7602 -1.5801 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8475 -3.0082 2.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8104 -1.9204 4.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7091 3.1472 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2950 3.0693 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3559 2.7735 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8760 3.7257 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6601 2.4414 -3.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1592 3.2449 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.6169 -0.2705 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2226 -2.1218 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7174 -2.2430 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4167 -1.3198 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6361 0.5263 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5118 2.7112 -3.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2452 2.7806 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4335 1.1563 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4107 -2.1719 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3075 -3.2363 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7706 -2.7800 -2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1132 -4.4083 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3875 -4.4781 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0505 -2.1043 -3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4598 -3.1442 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4985 0.1041 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0846 -0.8376 -2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9882 -1.0898 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4335 -2.2332 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0592 1.4438 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2981 1.3797 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9405 2.4743 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5952 0.8367 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3126 -0.5613 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4229 -0.3328 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9812 0.7226 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4997 -0.8904 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9611 -0.6670 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2226 0.9186 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0642 1.9696 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4575 1.1877 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.8195 1.5955 -2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5917 -1.8246 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5380 -0.7850 2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6624 -2.6293 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7855 1.5969 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9135 -1.6524 5.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 17 20 2 0 + 16 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 22 26 1 0 + 26 27 1 0 + 12 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 30 32 1 0 + 30 33 2 0 + 29 34 1 0 + 7 35 2 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 2 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 2 0 + 61 62 1 0 + 62 63 1 0 + 63 64 2 0 + 59 65 2 0 + 65 66 1 0 + 66 67 2 0 + 67 68 1 0 + 68 69 1 0 + 68 70 2 0 + 56 71 1 0 + 71 72 2 0 + 41 73 2 0 + 40 74 2 0 + 74 75 1 0 + 36 76 2 0 + 6 77 1 0 + 3 78 2 0 + 78 79 1 0 + 79 80 1 0 + 80 81 2 0 + 80 82 1 0 + 80 83 2 0 + 24 2 2 0 + 76 5 1 0 + 34 9 2 0 + 26 14 2 0 + 79 25 2 0 + 75 37 2 0 + 72 54 1 0 + 64 60 1 0 + 67 64 1 0 + 1 84 1 0 + 4 85 1 0 + 4 86 1 0 + 8 87 1 0 + 8 88 1 0 + 11 89 1 0 + 13 90 1 0 + 13 91 1 0 + 15 92 1 0 + 21 93 1 0 + 23 94 1 0 + 23 95 1 0 + 25 96 1 0 + 27 97 1 0 + 28 98 1 0 + 34 99 1 0 + 35100 1 0 + 38101 1 0 + 39102 1 0 + 42103 1 0 + 43104 1 0 + 43105 1 0 + 44106 1 0 + 44107 1 0 + 46108 1 0 + 46109 1 0 + 47110 1 0 + 47111 1 0 + 49112 1 0 + 49113 1 0 + 50114 1 0 + 50115 1 0 + 52116 1 0 + 52117 1 0 + 53118 1 0 + 53119 1 0 + 55120 1 0 + 57121 1 0 + 57122 1 0 + 65123 1 0 + 66124 1 0 + 74125 1 0 + 75126 1 0 + 76127 1 0 + 77128 1 0 + 78129 1 0 +M CHG 5 19 -1 32 -1 68 1 69 -1 82 -1 +M END diff --git a/structures_3d/KFVHGHHBBSXKDS-UHFFFAOYSA-K.xyz b/structures_3d/KFVHGHHBBSXKDS-UHFFFAOYSA-K.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3867087f90b3b8f6330bd639d6322dc1d9f4b43b --- /dev/null +++ b/structures_3d/KFVHGHHBBSXKDS-UHFFFAOYSA-K.xyz @@ -0,0 +1,131 @@ +129 + +O -8.379432 -2.063549 0.571909 +C -9.173457 -1.813964 1.662074 +C -8.551792 -1.793871 2.921574 +C -7.062751 -1.973181 3.108286 +C -6.100630 -1.033630 2.400186 +C -6.334660 0.333555 2.174436 +C -5.389368 1.134478 1.513698 +C -5.650495 2.582340 1.146925 +C -6.217320 2.713166 -0.252775 +C -7.603402 2.698373 -0.508964 +O -8.427638 2.664171 0.589559 +C -8.105220 2.658737 -1.824540 +C -9.571131 2.674185 -2.215044 +C -10.611727 1.806332 -1.527359 +C -11.937545 2.287867 -1.574017 +C -12.995961 1.541965 -1.054970 +S -14.703612 2.133389 -1.281453 +O -15.441980 0.905294 -1.570236 +O -14.993174 2.765206 0.000976 +O -14.592034 3.054239 -2.413905 +C -12.770145 0.289568 -0.484592 +C -11.466314 -0.238445 -0.433220 +C -11.254432 -1.611879 0.166614 +C -10.562637 -1.620218 1.516783 +C -11.338218 -1.455312 2.682172 +C -10.409970 0.523816 -0.982772 +O -9.165353 -0.044496 -0.996917 +C -7.172902 2.714833 -2.887507 +C -5.800866 2.780657 -2.640369 +S -4.614008 2.839428 -4.013013 +O -5.390132 2.356866 -5.153897 +O -4.260606 4.254290 -4.046417 +O -3.550619 1.941532 -3.567480 +C -5.322820 2.766627 -1.335559 +C -4.169313 0.551353 1.115154 +C -3.891310 -0.797894 1.355938 +C -2.623309 -1.396945 0.936015 +C -2.529129 -2.086950 -0.281297 +C -1.326952 -2.677876 -0.677490 +C -0.191994 -2.577754 0.136536 +C 1.111133 -3.196928 -0.241614 +N 1.343840 -3.331369 -1.596958 +C 2.617512 -3.817912 -2.099786 +C 3.545540 -2.698606 -2.575483 +O 3.891220 -1.832743 -1.489582 +C 4.887297 -0.877621 -1.830592 +C 6.164283 -1.180941 -1.044275 +O 7.304899 -0.410637 -1.440841 +C 7.207164 1.002378 -1.236578 +C 7.263915 1.426933 0.236111 +O 8.589000 1.396724 0.785811 +C 9.101333 0.080278 0.983495 +C 10.256823 0.121328 1.980879 +N 11.482503 0.670713 1.439972 +C 12.249886 0.183135 0.419179 +C 13.358593 1.002091 0.414062 +C 14.548740 1.008349 -0.473458 +O 15.433433 -0.083768 -0.176415 +C 16.745053 0.146651 -0.481981 +C 17.777539 -0.333119 0.371614 +N 17.694566 -1.012702 1.523022 +O 18.993494 -1.205043 1.949429 +N 19.910607 -0.650965 1.074556 +C 19.194423 -0.114416 0.077557 +C 17.190302 0.824104 -1.643425 +C 18.557013 1.050937 -1.933229 +C 19.575259 0.580416 -1.081552 +N 20.965118 0.808128 -1.366533 +O 21.270261 1.942129 -1.762932 +O 21.745506 -0.143413 -1.252773 +N 13.233469 1.927210 1.416651 +N 12.090322 1.703398 2.048028 +O 1.912973 -3.521278 0.630427 +C -0.279924 -1.900180 1.358133 +C -1.484394 -1.307911 1.751134 +C -4.863993 -1.573403 1.993952 +O -7.503309 0.874094 2.627201 +C -9.350539 -1.642188 4.063454 +C -10.733945 -1.482861 3.942855 +S -11.731660 -1.435206 5.457724 +O -13.039679 -1.927670 5.026049 +O -11.678228 -0.025804 5.833440 +O -11.013847 -2.344284 6.354790 +H -8.760223 -1.580121 -0.189815 +H -6.847544 -3.008152 2.804794 +H -6.810391 -1.920394 4.177873 +H -4.709067 3.147207 1.211249 +H -6.295000 3.069285 1.886203 +H -9.355906 2.773543 0.312017 +H -9.876039 3.725672 -2.111408 +H -9.660135 2.441386 -3.288312 +H -12.159222 3.244871 -2.041410 +H -13.616941 -0.270491 -0.090776 +H -12.222634 -2.121766 0.276802 +H -10.717357 -2.243007 -0.552919 +H -12.416701 -1.319828 2.622044 +H -8.636064 0.526346 -0.389834 +H -7.511789 2.711171 -3.922229 +H -4.245160 2.780618 -1.174482 +H -3.433542 1.156252 0.586970 +H -3.410734 -2.171950 -0.920914 +H -1.307463 -3.236346 -1.609324 +H 0.770638 -2.780016 -2.222342 +H 3.113235 -4.408347 -1.322474 +H 2.387452 -4.478138 -2.941926 +H 3.050484 -2.104297 -3.353654 +H 4.459781 -3.144174 -2.992688 +H 4.498472 0.104136 -1.543557 +H 5.084628 -0.837550 -2.909250 +H 5.988161 -1.089781 0.031901 +H 6.433522 -2.233208 -1.207788 +H 8.059164 1.443784 -1.766287 +H 6.298087 1.379658 -1.710978 +H 6.940453 2.474306 0.308161 +H 6.595192 0.836685 0.872701 +H 8.312630 -0.561286 1.396546 +H 9.422889 -0.332769 0.021945 +H 9.981195 0.722597 2.852036 +H 10.499725 -0.890370 2.318878 +H 11.961072 -0.667002 -0.181398 +H 14.222608 0.918588 -1.518637 +H 15.064186 1.969585 -0.354911 +H 16.457488 1.187740 -2.366158 +H 18.819456 1.595506 -2.841362 +H 0.591671 -1.824568 2.005114 +H -1.537987 -0.784953 2.703459 +H -4.662359 -2.629257 2.174240 +H -7.785542 1.596919 2.031733 +H -8.913528 -1.652411 5.059161 diff --git a/structures_3d/KFZMGEQAYNKOFK-UHFFFAOYSA-N.pdb b/structures_3d/KFZMGEQAYNKOFK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..43284a94d06749f4f81713d3af1069b801f983ee --- /dev/null +++ b/structures_3d/KFZMGEQAYNKOFK-UHFFFAOYSA-N.pdb @@ -0,0 +1,17 @@ +HETATM 1 C1 UNL 1 1.236 -0.136 0.428 1.00 0.00 C +HETATM 2 C2 UNL 1 0.087 0.277 -0.479 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.144 -0.590 -0.266 1.00 0.00 C +HETATM 4 O1 UNL 1 -0.248 1.637 -0.221 1.00 0.00 O +HETATM 5 H1 UNL 1 2.100 0.518 0.269 1.00 0.00 H +HETATM 6 H2 UNL 1 0.959 -0.041 1.483 1.00 0.00 H +HETATM 7 H3 UNL 1 1.540 -1.170 0.237 1.00 0.00 H +HETATM 8 H4 UNL 1 0.404 0.211 -1.525 1.00 0.00 H +HETATM 9 H5 UNL 1 -1.962 -0.258 -0.915 1.00 0.00 H +HETATM 10 H6 UNL 1 -0.932 -1.642 -0.483 1.00 0.00 H +HETATM 11 H7 UNL 1 -1.508 -0.512 0.764 1.00 0.00 H +HETATM 12 H8 UNL 1 -0.531 1.705 0.707 1.00 0.00 H +CONECT 1 2 5 6 7 +CONECT 2 3 4 8 +CONECT 3 9 10 11 +CONECT 4 12 +END diff --git a/structures_3d/KFZMGEQAYNKOFK-UHFFFAOYSA-N.sdf b/structures_3d/KFZMGEQAYNKOFK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6c7ca4b2b1ae8e54409865c5191940ff334365a4 --- /dev/null +++ b/structures_3d/KFZMGEQAYNKOFK-UHFFFAOYSA-N.sdf @@ -0,0 +1,28 @@ + + RDKit 3D + + 12 11 0 0 0 0 0 0 0 0999 V2000 + 1.2358 -0.1362 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0867 0.2774 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1442 -0.5904 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2481 1.6375 -0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1003 0.5175 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9590 -0.0408 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5398 -1.1699 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4042 0.2107 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9619 -0.2577 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9317 -1.6416 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 -0.5117 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5314 1.7050 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 1 5 1 0 + 1 6 1 0 + 1 7 1 0 + 2 8 1 0 + 3 9 1 0 + 3 10 1 0 + 3 11 1 0 + 4 12 1 0 +M END diff --git a/structures_3d/KFZMGEQAYNKOFK-UHFFFAOYSA-N.xyz b/structures_3d/KFZMGEQAYNKOFK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b7d57f34d1c72d7b2b70820ab11779fa7e71d9af --- /dev/null +++ b/structures_3d/KFZMGEQAYNKOFK-UHFFFAOYSA-N.xyz @@ -0,0 +1,14 @@ +12 + +C 1.235842 -0.136151 0.427531 +C 0.086704 0.277369 -0.479177 +C -1.144248 -0.590371 -0.266051 +O -0.248108 1.637482 -0.220964 +H 2.100324 0.517538 0.269235 +H 0.958961 -0.040771 1.483276 +H 1.539783 -1.169927 0.237334 +H 0.404171 0.210732 -1.524954 +H -1.961867 -0.257698 -0.914528 +H -0.931676 -1.641585 -0.482873 +H -1.508482 -0.511661 0.764239 +H -0.531404 1.705043 0.706930 diff --git a/structures_3d/KGPOHEGJOWTNSQ-UHFFFAOYSA-M.pdb b/structures_3d/KGPOHEGJOWTNSQ-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..167673d299c1c22995cacc8ed610171bf8dacc92 --- /dev/null +++ b/structures_3d/KGPOHEGJOWTNSQ-UHFFFAOYSA-M.pdb @@ -0,0 +1,46 @@ +HETATM 1 O1 UNL 1 4.674 0.210 -0.076 1.00 0.00 O1- +HETATM 2 C1 UNL 1 3.485 0.592 0.134 1.00 0.00 C +HETATM 3 O2 UNL 1 3.077 1.677 0.625 1.00 0.00 O +HETATM 4 C2 UNL 1 2.421 -0.435 -0.278 1.00 0.00 C +HETATM 5 C3 UNL 1 0.906 -0.193 -0.117 1.00 0.00 C +HETATM 6 C4 UNL 1 0.149 -1.448 -0.640 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.373 -1.271 -0.508 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.811 -0.046 -1.325 1.00 0.00 C +HETATM 9 C7 UNL 1 -1.096 1.212 -0.807 1.00 0.00 C +HETATM 10 C8 UNL 1 0.426 1.026 -0.945 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.449 1.422 0.675 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.014 0.200 1.501 1.00 0.00 C +HETATM 13 C11 UNL 1 0.509 0.013 1.367 1.00 0.00 C +HETATM 14 C12 UNL 1 -1.729 -1.052 0.970 1.00 0.00 C +HETATM 15 K1 UNL 1 0.000 0.000 0.000 1.00 0.00 K1+ +HETATM 16 H1 UNL 1 2.678 -1.355 0.268 1.00 0.00 H +HETATM 17 H2 UNL 1 2.621 -0.651 -1.337 1.00 0.00 H +HETATM 18 H3 UNL 1 0.462 -2.339 -0.080 1.00 0.00 H +HETATM 19 H4 UNL 1 0.404 -1.633 -1.692 1.00 0.00 H +HETATM 20 H5 UNL 1 -1.883 -2.166 -0.882 1.00 0.00 H +HETATM 21 H6 UNL 1 -2.898 0.084 -1.252 1.00 0.00 H +HETATM 22 H7 UNL 1 -1.579 -0.199 -2.386 1.00 0.00 H +HETATM 23 H8 UNL 1 -1.415 2.083 -1.389 1.00 0.00 H +HETATM 24 H9 UNL 1 0.686 0.891 -2.002 1.00 0.00 H +HETATM 25 H10 UNL 1 0.922 1.946 -0.616 1.00 0.00 H +HETATM 26 H11 UNL 1 -2.529 1.581 0.784 1.00 0.00 H +HETATM 27 H12 UNL 1 -0.955 2.326 1.054 1.00 0.00 H +HETATM 28 H13 UNL 1 -1.274 0.354 2.554 1.00 0.00 H +HETATM 29 H14 UNL 1 0.828 -0.849 1.966 1.00 0.00 H +HETATM 30 H15 UNL 1 1.009 0.891 1.790 1.00 0.00 H +HETATM 31 H16 UNL 1 -1.437 -1.929 1.561 1.00 0.00 H +HETATM 32 H17 UNL 1 -2.814 -0.939 1.082 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 16 17 +CONECT 5 6 10 13 +CONECT 6 7 18 19 +CONECT 7 8 14 20 +CONECT 8 9 21 22 +CONECT 9 10 11 23 +CONECT 10 24 25 +CONECT 11 12 26 27 +CONECT 12 13 14 28 +CONECT 13 29 30 +CONECT 14 31 32 +END diff --git a/structures_3d/KGPOHEGJOWTNSQ-UHFFFAOYSA-M.sdf b/structures_3d/KGPOHEGJOWTNSQ-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..293efcd9cd7acaef48a1a6eb2f89a5f93b6132a1 --- /dev/null +++ b/structures_3d/KGPOHEGJOWTNSQ-UHFFFAOYSA-M.sdf @@ -0,0 +1,71 @@ + + RDKit 3D + + 32 33 0 0 0 0 0 0 0 0999 V2000 + 4.6742 0.2096 -0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4855 0.5916 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0766 1.6770 0.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4209 -0.4355 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 -0.1928 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1485 -1.4482 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3730 -1.2711 -0.5079 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8111 -0.0459 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0963 1.2116 -0.8066 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4257 1.0261 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4489 1.4222 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0136 0.2001 1.5011 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5087 0.0131 1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7288 -1.0518 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 K 0 0 0 0 0 15 0 0 0 0 0 0 + 2.6782 -1.3551 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6206 -0.6515 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4620 -2.3392 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4042 -1.6329 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8832 -2.1658 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8980 0.0839 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5790 -0.1992 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4153 2.0831 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6860 0.8907 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9222 1.9455 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5289 1.5809 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9551 2.3257 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2738 0.3544 2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8284 -0.8489 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0086 0.8908 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4374 -1.9291 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8142 -0.9393 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 12 14 1 0 + 13 5 1 0 + 10 5 1 0 + 14 7 1 0 + 4 16 1 0 + 4 17 1 0 + 6 18 1 0 + 6 19 1 0 + 7 20 1 6 + 8 21 1 0 + 8 22 1 0 + 9 23 1 6 + 10 24 1 0 + 10 25 1 0 + 11 26 1 0 + 11 27 1 0 + 12 28 1 1 + 13 29 1 0 + 13 30 1 0 + 14 31 1 0 + 14 32 1 0 +M CHG 2 1 -1 15 1 +M END diff --git a/structures_3d/KGPOHEGJOWTNSQ-UHFFFAOYSA-M.xyz b/structures_3d/KGPOHEGJOWTNSQ-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..24739f5205e0b86668d31911786b3f417c4119cf --- /dev/null +++ b/structures_3d/KGPOHEGJOWTNSQ-UHFFFAOYSA-M.xyz @@ -0,0 +1,34 @@ +32 + +O 4.674156 0.209574 -0.075811 +C 3.485466 0.591618 0.134289 +O 3.076609 1.676994 0.624723 +C 2.420901 -0.435465 -0.277748 +C 0.906463 -0.192823 -0.117049 +C 0.148503 -1.448162 -0.640137 +C -1.373007 -1.271097 -0.507928 +C -1.811138 -0.045851 -1.324541 +C -1.096349 1.211649 -0.806557 +C 0.425748 1.026149 -0.944569 +C -1.448930 1.422210 0.675417 +C -1.013551 0.200081 1.501094 +C 0.508671 0.013050 1.366576 +C -1.728798 -1.051836 0.970376 +K 0.000000 0.000000 0.000000 +H 2.678168 -1.355097 0.267714 +H 2.620580 -0.651467 -1.337423 +H 0.461971 -2.339190 -0.080498 +H 0.404160 -1.632891 -1.691758 +H -1.883176 -2.165837 -0.881836 +H -2.897963 0.083927 -1.252133 +H -1.578958 -0.199204 -2.385585 +H -1.415267 2.083097 -1.389344 +H 0.685967 0.890651 -2.002262 +H 0.922241 1.945532 -0.616077 +H -2.528942 1.580916 0.783739 +H -0.955107 2.325692 1.053744 +H -1.273770 0.354384 2.554302 +H 0.828354 -0.848942 1.966210 +H 1.008573 0.890775 1.790103 +H -1.437363 -1.929135 1.560843 +H -2.814211 -0.939303 1.082126 diff --git a/structures_3d/KHIWWQKSHDUIBK-UHFFFAOYSA-M.pdb b/structures_3d/KHIWWQKSHDUIBK-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fb70fe01eec5615790c90d6f3716811e14e0fd44 --- /dev/null +++ b/structures_3d/KHIWWQKSHDUIBK-UHFFFAOYSA-M.pdb @@ -0,0 +1,8 @@ +HETATM 1 O1 UNL 1 1.423 0.496 -1.358 1.00 0.00 O1- +HETATM 2 I1 UNL 1 -0.013 0.002 -0.007 1.00 0.00 I3+ +HETATM 3 O2 UNL 1 -1.003 1.671 0.582 1.00 0.00 O1- +HETATM 4 O3 UNL 1 0.918 -0.840 1.596 1.00 0.00 O1- +HETATM 5 O4 UNL 1 -1.325 -1.329 -0.812 1.00 0.00 O1- +CONECT 1 2 +CONECT 2 3 4 5 +END diff --git a/structures_3d/KHIWWQKSHDUIBK-UHFFFAOYSA-M.sdf b/structures_3d/KHIWWQKSHDUIBK-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..863e83cd2763a701b6fa1694b3911d4a162cfeb1 --- /dev/null +++ b/structures_3d/KHIWWQKSHDUIBK-UHFFFAOYSA-M.sdf @@ -0,0 +1,15 @@ + + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 1.4230 0.4962 -1.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0129 0.0016 -0.0074 I 0 0 0 0 0 4 0 0 0 0 0 0 + -1.0032 1.6711 0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9178 -0.8399 1.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3246 -1.3291 -0.8116 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 +M CHG 5 1 -1 2 3 3 -1 4 -1 5 -1 +M END diff --git a/structures_3d/KHIWWQKSHDUIBK-UHFFFAOYSA-M.xyz b/structures_3d/KHIWWQKSHDUIBK-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..67813e9e1e778de5cb1687e6c296c364d4c02ae3 --- /dev/null +++ b/structures_3d/KHIWWQKSHDUIBK-UHFFFAOYSA-M.xyz @@ -0,0 +1,7 @@ +5 + +O 1.422959 0.496205 -1.358145 +I -0.012922 0.001615 -0.007397 +O -1.003200 1.671125 0.581552 +O 0.917805 -0.839893 1.595547 +O -1.324642 -1.329052 -0.811557 diff --git a/structures_3d/KHSYYLCXQKCYQX-SECBINFHSA-O.pdb b/structures_3d/KHSYYLCXQKCYQX-SECBINFHSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b55cfeba35067cf02d593fdef20b230a874888a0 --- /dev/null +++ b/structures_3d/KHSYYLCXQKCYQX-SECBINFHSA-O.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 -2.962 -1.353 -0.555 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.498 0.061 -0.217 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.011 0.287 -0.338 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.073 -0.620 0.188 1.00 0.00 C +HETATM 5 C5 UNL 1 1.310 -0.373 0.110 1.00 0.00 C +HETATM 6 C6 UNL 1 2.248 -1.280 0.630 1.00 0.00 C +HETATM 7 C7 UNL 1 3.616 -1.018 0.546 1.00 0.00 C +HETATM 8 C8 UNL 1 4.065 0.152 -0.058 1.00 0.00 C +HETATM 9 C9 UNL 1 3.147 1.063 -0.581 1.00 0.00 C +HETATM 10 C10 UNL 1 1.768 0.814 -0.504 1.00 0.00 C +HETATM 11 C11 UNL 1 0.833 1.718 -1.026 1.00 0.00 C +HETATM 12 C12 UNL 1 -0.537 1.461 -0.942 1.00 0.00 C +HETATM 13 N1 UNL 1 -2.945 0.386 1.164 1.00 0.00 N1+ +HETATM 14 H1 UNL 1 -2.581 -2.098 0.152 1.00 0.00 H +HETATM 15 H2 UNL 1 -2.628 -1.641 -1.558 1.00 0.00 H +HETATM 16 H3 UNL 1 -4.056 -1.415 -0.537 1.00 0.00 H +HETATM 17 H4 UNL 1 -3.034 0.761 -0.869 1.00 0.00 H +HETATM 18 H5 UNL 1 -0.400 -1.543 0.664 1.00 0.00 H +HETATM 19 H6 UNL 1 1.927 -2.205 1.104 1.00 0.00 H +HETATM 20 H7 UNL 1 4.334 -1.729 0.949 1.00 0.00 H +HETATM 21 H8 UNL 1 5.132 0.354 -0.127 1.00 0.00 H +HETATM 22 H9 UNL 1 3.521 1.969 -1.053 1.00 0.00 H +HETATM 23 H10 UNL 1 1.173 2.634 -1.508 1.00 0.00 H +HETATM 24 H11 UNL 1 -1.220 2.195 -1.369 1.00 0.00 H +HETATM 25 H12 UNL 1 -2.669 1.346 1.406 1.00 0.00 H +HETATM 26 H13 UNL 1 -3.963 0.310 1.269 1.00 0.00 H +HETATM 27 H14 UNL 1 -2.498 -0.233 1.851 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 13 17 +CONECT 3 4 4 12 +CONECT 4 5 18 +CONECT 5 6 6 10 +CONECT 6 7 19 +CONECT 7 8 8 20 +CONECT 8 9 21 +CONECT 9 10 10 22 +CONECT 10 11 +CONECT 11 12 12 23 +CONECT 12 24 +CONECT 13 25 26 27 +END diff --git a/structures_3d/KHSYYLCXQKCYQX-SECBINFHSA-O.sdf b/structures_3d/KHSYYLCXQKCYQX-SECBINFHSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3b8619db9a4ac3abeb2d30f80e90674359d15684 --- /dev/null +++ b/structures_3d/KHSYYLCXQKCYQX-SECBINFHSA-O.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 27 28 0 0 0 0 0 0 0 0999 V2000 + -2.9616 -1.3529 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4981 0.0609 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0105 0.2866 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0728 -0.6200 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3099 -0.3727 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2478 -1.2801 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6162 -1.0183 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0650 0.1516 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1468 1.0626 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7675 0.8135 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8334 1.7180 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5372 1.4608 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9447 0.3859 1.1639 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5809 -2.0978 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6285 -1.6414 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0556 -1.4146 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0340 0.7608 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3995 -1.5431 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9267 -2.2055 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3338 -1.7294 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1315 0.3544 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.9690 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1729 2.6341 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2202 2.1946 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6687 1.3461 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9626 0.3098 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4981 -0.2330 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 2 13 1 0 + 12 3 1 0 + 10 5 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 4 18 1 0 + 6 19 1 0 + 7 20 1 0 + 8 21 1 0 + 9 22 1 0 + 11 23 1 0 + 12 24 1 0 + 13 25 1 0 + 13 26 1 0 + 13 27 1 0 +M CHG 1 13 1 +M END diff --git a/structures_3d/KHSYYLCXQKCYQX-SECBINFHSA-O.xyz b/structures_3d/KHSYYLCXQKCYQX-SECBINFHSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7fec10c162f976f8f4698a73ee241b22acf890c4 --- /dev/null +++ b/structures_3d/KHSYYLCXQKCYQX-SECBINFHSA-O.xyz @@ -0,0 +1,29 @@ +27 + +C -2.961594 -1.352929 -0.555473 +C -2.498096 0.060895 -0.216977 +C -1.010535 0.286613 -0.338414 +C -0.072795 -0.620033 0.187824 +C 1.309914 -0.372653 0.110299 +C 2.247795 -1.280074 0.630329 +C 3.616246 -1.018268 0.546273 +C 4.065015 0.151583 -0.058297 +C 3.146843 1.062580 -0.581220 +C 1.767545 0.813545 -0.503836 +C 0.833423 1.718009 -1.025885 +C -0.537247 1.460766 -0.942301 +N -2.944695 0.385891 1.163851 +H -2.580923 -2.097838 0.151525 +H -2.628461 -1.641432 -1.558494 +H -4.055556 -1.414576 -0.536892 +H -3.033983 0.760822 -0.869194 +H -0.399535 -1.543136 0.663821 +H 1.926653 -2.205466 1.103523 +H 4.333834 -1.729400 0.949483 +H 5.131515 0.354399 -0.126649 +H 3.521448 1.969031 -1.053022 +H 1.172910 2.634052 -1.508407 +H -1.220191 2.194635 -1.368825 +H -2.668742 1.346148 1.405854 +H -3.962643 0.309818 1.269301 +H -2.498145 -0.232981 1.851181 diff --git a/structures_3d/KIBOHRIGZMLNNS-BYPYZUCNSA-N.pdb b/structures_3d/KIBOHRIGZMLNNS-BYPYZUCNSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e94ef60ea19e9208cca4f3da522952e2086a5dcc --- /dev/null +++ b/structures_3d/KIBOHRIGZMLNNS-BYPYZUCNSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 -0.888 -1.196 0.018 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.295 0.164 0.404 1.00 0.00 C +HETATM 3 C3 UNL 1 1.225 0.057 0.588 1.00 0.00 C +HETATM 4 O1 UNL 1 1.869 -0.350 -0.612 1.00 0.00 O +HETATM 5 C4 UNL 1 -0.677 1.199 -0.656 1.00 0.00 C +HETATM 6 BR1 UNL 1 -0.463 3.014 0.030 1.00 0.00 BR +HETATM 7 H1 UNL 1 -1.982 -1.146 -0.004 1.00 0.00 H +HETATM 8 H2 UNL 1 -0.549 -1.520 -0.971 1.00 0.00 H +HETATM 9 H3 UNL 1 -0.605 -1.964 0.746 1.00 0.00 H +HETATM 10 H4 UNL 1 -0.730 0.450 1.370 1.00 0.00 H +HETATM 11 H5 UNL 1 1.655 1.017 0.888 1.00 0.00 H +HETATM 12 H6 UNL 1 1.473 -0.665 1.375 1.00 0.00 H +HETATM 13 H7 UNL 1 1.779 -1.315 -0.684 1.00 0.00 H +HETATM 14 H8 UNL 1 -0.075 1.128 -1.566 1.00 0.00 H +HETATM 15 H9 UNL 1 -1.736 1.127 -0.925 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 5 10 +CONECT 3 4 11 12 +CONECT 4 13 +CONECT 5 6 14 15 +END diff --git a/structures_3d/KIBOHRIGZMLNNS-BYPYZUCNSA-N.sdf b/structures_3d/KIBOHRIGZMLNNS-BYPYZUCNSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ddcee0e828c81821facced580e01ef8f81d1b8de --- /dev/null +++ b/structures_3d/KIBOHRIGZMLNNS-BYPYZUCNSA-N.sdf @@ -0,0 +1,34 @@ + + RDKit 3D + + 15 14 0 0 0 0 0 0 0 0999 V2000 + -0.8879 -1.1956 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2949 0.1641 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2252 0.0567 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8691 -0.3496 -0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6772 1.1993 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4632 3.0140 0.0304 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9820 -1.1460 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5488 -1.5204 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6054 -1.9638 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7304 0.4496 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6547 1.0172 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4725 -0.6653 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7793 -1.3154 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0755 1.1281 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7355 1.1271 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 5 14 1 0 + 5 15 1 0 +M END diff --git a/structures_3d/KIBOHRIGZMLNNS-BYPYZUCNSA-N.xyz b/structures_3d/KIBOHRIGZMLNNS-BYPYZUCNSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a67b2758291d66a45d0e655d63176a8b5dc63893 --- /dev/null +++ b/structures_3d/KIBOHRIGZMLNNS-BYPYZUCNSA-N.xyz @@ -0,0 +1,17 @@ +15 + +C -0.887917 -1.195586 0.018011 +C -0.294916 0.164057 0.403503 +C 1.225231 0.056680 0.588453 +O 1.869141 -0.349631 -0.612139 +C -0.677164 1.199332 -0.656037 +Br -0.463247 3.013994 0.030364 +H -1.982012 -1.146024 -0.004094 +H -0.548829 -1.520383 -0.971336 +H -0.605417 -1.963796 0.745550 +H -0.730402 0.449609 1.369879 +H 1.654717 1.017206 0.888048 +H 1.472544 -0.665259 1.374937 +H 1.779293 -1.315433 -0.683815 +H -0.075495 1.128116 -1.566210 +H -1.735527 1.127118 -0.925114 diff --git a/structures_3d/KIBOHRIGZMLNNS-SCSAIBSYSA-N.pdb b/structures_3d/KIBOHRIGZMLNNS-SCSAIBSYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e94ef60ea19e9208cca4f3da522952e2086a5dcc --- /dev/null +++ b/structures_3d/KIBOHRIGZMLNNS-SCSAIBSYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 -0.888 -1.196 0.018 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.295 0.164 0.404 1.00 0.00 C +HETATM 3 C3 UNL 1 1.225 0.057 0.588 1.00 0.00 C +HETATM 4 O1 UNL 1 1.869 -0.350 -0.612 1.00 0.00 O +HETATM 5 C4 UNL 1 -0.677 1.199 -0.656 1.00 0.00 C +HETATM 6 BR1 UNL 1 -0.463 3.014 0.030 1.00 0.00 BR +HETATM 7 H1 UNL 1 -1.982 -1.146 -0.004 1.00 0.00 H +HETATM 8 H2 UNL 1 -0.549 -1.520 -0.971 1.00 0.00 H +HETATM 9 H3 UNL 1 -0.605 -1.964 0.746 1.00 0.00 H +HETATM 10 H4 UNL 1 -0.730 0.450 1.370 1.00 0.00 H +HETATM 11 H5 UNL 1 1.655 1.017 0.888 1.00 0.00 H +HETATM 12 H6 UNL 1 1.473 -0.665 1.375 1.00 0.00 H +HETATM 13 H7 UNL 1 1.779 -1.315 -0.684 1.00 0.00 H +HETATM 14 H8 UNL 1 -0.075 1.128 -1.566 1.00 0.00 H +HETATM 15 H9 UNL 1 -1.736 1.127 -0.925 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 5 10 +CONECT 3 4 11 12 +CONECT 4 13 +CONECT 5 6 14 15 +END diff --git a/structures_3d/KIBOHRIGZMLNNS-SCSAIBSYSA-N.sdf b/structures_3d/KIBOHRIGZMLNNS-SCSAIBSYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ddcee0e828c81821facced580e01ef8f81d1b8de --- /dev/null +++ b/structures_3d/KIBOHRIGZMLNNS-SCSAIBSYSA-N.sdf @@ -0,0 +1,34 @@ + + RDKit 3D + + 15 14 0 0 0 0 0 0 0 0999 V2000 + -0.8879 -1.1956 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2949 0.1641 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2252 0.0567 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8691 -0.3496 -0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6772 1.1993 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4632 3.0140 0.0304 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9820 -1.1460 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5488 -1.5204 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6054 -1.9638 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7304 0.4496 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6547 1.0172 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4725 -0.6653 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7793 -1.3154 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0755 1.1281 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7355 1.1271 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 5 14 1 0 + 5 15 1 0 +M END diff --git a/structures_3d/KIBOHRIGZMLNNS-SCSAIBSYSA-N.xyz b/structures_3d/KIBOHRIGZMLNNS-SCSAIBSYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a67b2758291d66a45d0e655d63176a8b5dc63893 --- /dev/null +++ b/structures_3d/KIBOHRIGZMLNNS-SCSAIBSYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +C -0.887917 -1.195586 0.018011 +C -0.294916 0.164057 0.403503 +C 1.225231 0.056680 0.588453 +O 1.869141 -0.349631 -0.612139 +C -0.677164 1.199332 -0.656037 +Br -0.463247 3.013994 0.030364 +H -1.982012 -1.146024 -0.004094 +H -0.548829 -1.520383 -0.971336 +H -0.605417 -1.963796 0.745550 +H -0.730402 0.449609 1.369879 +H 1.654717 1.017206 0.888048 +H 1.472544 -0.665259 1.374937 +H 1.779293 -1.315433 -0.683815 +H -0.075495 1.128116 -1.566210 +H -1.735527 1.127118 -0.925114 diff --git a/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-N.pdb b/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..34ddd8b9d15aa032d64e8274dddecbc3839a715e --- /dev/null +++ b/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 N1 UNL 1 2.540 -0.447 0.624 1.00 0.00 N +HETATM 2 C1 UNL 1 1.997 0.488 -0.354 1.00 0.00 C +HETATM 3 C2 UNL 1 0.554 0.886 -0.037 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.437 -0.277 -0.144 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.869 0.201 0.089 1.00 0.00 C +HETATM 6 N2 UNL 1 -2.800 -0.916 -0.031 1.00 0.00 N +HETATM 7 H1 UNL 1 2.042 -1.334 0.565 1.00 0.00 H +HETATM 8 H2 UNL 1 3.508 -0.657 0.385 1.00 0.00 H +HETATM 9 H3 UNL 1 2.620 1.389 -0.356 1.00 0.00 H +HETATM 10 H4 UNL 1 2.057 0.049 -1.356 1.00 0.00 H +HETATM 11 H5 UNL 1 0.256 1.676 -0.737 1.00 0.00 H +HETATM 12 H6 UNL 1 0.504 1.323 0.969 1.00 0.00 H +HETATM 13 H7 UNL 1 -0.188 -1.051 0.592 1.00 0.00 H +HETATM 14 H8 UNL 1 -0.355 -0.736 -1.137 1.00 0.00 H +HETATM 15 H9 UNL 1 -1.963 0.647 1.085 1.00 0.00 H +HETATM 16 H10 UNL 1 -2.136 0.966 -0.647 1.00 0.00 H +HETATM 17 H11 UNL 1 -3.744 -0.590 0.171 1.00 0.00 H +HETATM 18 H12 UNL 1 -2.585 -1.616 0.679 1.00 0.00 H +CONECT 1 2 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 5 13 14 +CONECT 5 6 15 16 +CONECT 6 17 18 +END diff --git a/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-N.sdf b/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5b0dfaa811f84ae6bf5f99ca5a73bcc98aa5c36d --- /dev/null +++ b/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-N.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 18 17 0 0 0 0 0 0 0 0999 V2000 + 2.5396 -0.4470 0.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9967 0.4880 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5544 0.8857 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4367 -0.2774 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8692 0.2006 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7997 -0.9162 -0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0416 -1.3343 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5083 -0.6567 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6196 1.3892 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0574 0.0487 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2561 1.6762 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5037 1.3226 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1881 -1.0514 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3555 -0.7357 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9634 0.6474 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1359 0.9662 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7441 -0.5897 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5849 -1.6162 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 6 17 1 0 + 6 18 1 0 +M END diff --git a/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-N.xyz b/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f47826e8a986a94fcb9ea7f2245347debd44cae7 --- /dev/null +++ b/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-N.xyz @@ -0,0 +1,20 @@ +18 + +N 2.539633 -0.447023 0.624049 +C 1.996718 0.488044 -0.354232 +C 0.554359 0.885718 -0.036737 +C -0.436743 -0.277366 -0.143707 +C -1.869168 0.200585 0.089062 +N -2.799731 -0.916187 -0.030601 +H 2.041618 -1.334332 0.564950 +H 3.508309 -0.656712 0.384746 +H 2.619550 1.389223 -0.355567 +H 2.057449 0.048669 -1.356029 +H 0.256122 1.676162 -0.736928 +H 0.503728 1.322622 0.968699 +H -0.188058 -1.051372 0.592124 +H -0.355451 -0.735679 -1.137398 +H -1.963423 0.647383 1.084910 +H -2.135925 0.966215 -0.647291 +H -3.744056 -0.589732 0.171220 +H -2.584930 -1.616219 0.678739 diff --git a/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-P.pdb b/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-P.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7b99dccec0526a28b1d26ffb40202df3a6d1aca8 --- /dev/null +++ b/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-P.pdb @@ -0,0 +1,27 @@ +HETATM 1 N1 UNL 1 3.128 0.273 0.051 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 1.883 -0.528 -0.034 1.00 0.00 C +HETATM 3 C2 UNL 1 0.661 0.393 0.010 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.661 -0.393 -0.075 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.883 0.528 -0.031 1.00 0.00 C +HETATM 6 N2 UNL 1 -3.128 -0.273 -0.116 1.00 0.00 N1+ +HETATM 7 H1 UNL 1 3.236 0.935 -0.731 1.00 0.00 H +HETATM 8 H2 UNL 1 3.960 -0.338 0.022 1.00 0.00 H +HETATM 9 H3 UNL 1 3.203 0.812 0.926 1.00 0.00 H +HETATM 10 H4 UNL 1 1.931 -1.090 -0.971 1.00 0.00 H +HETATM 11 H5 UNL 1 1.895 -1.222 0.811 1.00 0.00 H +HETATM 12 H6 UNL 1 0.710 1.109 -0.820 1.00 0.00 H +HETATM 13 H7 UNL 1 0.675 0.978 0.938 1.00 0.00 H +HETATM 14 H8 UNL 1 -0.710 -1.109 0.755 1.00 0.00 H +HETATM 15 H9 UNL 1 -0.675 -0.978 -1.003 1.00 0.00 H +HETATM 16 H10 UNL 1 -1.931 1.090 0.906 1.00 0.00 H +HETATM 17 H11 UNL 1 -1.895 1.222 -0.877 1.00 0.00 H +HETATM 18 H12 UNL 1 -3.236 -0.935 0.666 1.00 0.00 H +HETATM 19 H13 UNL 1 -3.960 0.338 -0.088 1.00 0.00 H +HETATM 20 H14 UNL 1 -3.203 -0.812 -0.991 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 10 11 +CONECT 3 4 12 13 +CONECT 4 5 14 15 +CONECT 5 6 16 17 +CONECT 6 18 19 20 +END diff --git a/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-P.sdf b/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-P.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9c757ebcd10614ee33114429f27d9373d434b9c4 --- /dev/null +++ b/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-P.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 19 0 0 0 0 0 0 0 0999 V2000 + 3.1283 0.2731 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8833 -0.5276 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6607 0.3932 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6607 -0.3932 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8833 0.5276 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1283 -0.2731 -0.1161 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2365 0.9352 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9601 -0.3376 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2029 0.8121 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9313 -1.0897 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8953 -1.2223 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7101 1.1087 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6746 0.9780 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7101 -1.1087 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6746 -0.9780 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9313 1.0898 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8953 1.2222 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2364 -0.9352 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9601 0.3376 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2030 -0.8121 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 6 20 1 0 +M CHG 2 1 1 6 1 +M END diff --git a/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-P.xyz b/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-P.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9a7da88600a0faac9c73d3f3bd4d903f1bb95546 --- /dev/null +++ b/structures_3d/KIDHWZJUCRJVML-UHFFFAOYSA-P.xyz @@ -0,0 +1,22 @@ +20 + +N 3.128253 0.273053 0.051011 +C 1.883345 -0.527631 -0.033694 +C 0.660679 0.393226 0.010031 +C -0.660678 -0.393225 -0.075138 +C -1.883345 0.527633 -0.031418 +N -3.128253 -0.273057 -0.116074 +H 3.236476 0.935225 -0.730867 +H 3.960085 -0.337627 0.022483 +H 3.202925 0.812132 0.925844 +H 1.931329 -1.089749 -0.970975 +H 1.895276 -1.222251 0.811371 +H 0.710115 1.108711 -0.820137 +H 0.674566 0.978021 0.938129 +H -0.710114 -1.108706 0.755036 +H -0.674564 -0.978026 -1.003233 +H -1.931312 1.089782 0.905848 +H -1.895293 1.222227 -0.876507 +H -3.236444 -0.935231 0.665804 +H -3.960085 0.337621 -0.087511 +H -3.202961 -0.812129 -0.990909 diff --git a/structures_3d/KJCVRFUGPWSIIH-UHFFFAOYSA-N.pdb b/structures_3d/KJCVRFUGPWSIIH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f0608cbe5ce37a63da6ca908211aa36fa3ba1758 --- /dev/null +++ b/structures_3d/KJCVRFUGPWSIIH-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 2.550 -0.484 0.372 1.00 0.00 C +HETATM 2 C2 UNL 1 2.370 0.883 0.206 1.00 0.00 C +HETATM 3 C3 UNL 1 1.090 1.397 -0.013 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.046 0.553 -0.067 1.00 0.00 C +HETATM 5 C5 UNL 1 0.157 -0.841 0.088 1.00 0.00 C +HETATM 6 C6 UNL 1 1.452 -1.340 0.310 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.936 -1.721 0.012 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.226 -1.247 -0.218 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.443 0.117 -0.364 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.371 1.005 -0.277 1.00 0.00 C +HETATM 11 O1 UNL 1 -1.701 2.329 -0.401 1.00 0.00 O +HETATM 12 H1 UNL 1 3.545 -0.887 0.542 1.00 0.00 H +HETATM 13 H2 UNL 1 3.226 1.552 0.242 1.00 0.00 H +HETATM 14 H3 UNL 1 1.000 2.469 -0.160 1.00 0.00 H +HETATM 15 H4 UNL 1 1.615 -2.408 0.433 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.787 -2.793 0.127 1.00 0.00 H +HETATM 17 H6 UNL 1 -3.060 -1.941 -0.280 1.00 0.00 H +HETATM 18 H7 UNL 1 -3.447 0.496 -0.536 1.00 0.00 H +HETATM 19 H8 UNL 1 -0.989 2.861 -0.015 1.00 0.00 H +CONECT 1 2 2 6 12 +CONECT 2 3 13 +CONECT 3 4 4 14 +CONECT 4 5 10 +CONECT 5 6 6 7 +CONECT 6 15 +CONECT 7 8 8 16 +CONECT 8 9 17 +CONECT 9 10 10 18 +CONECT 10 11 +CONECT 11 19 +END diff --git a/structures_3d/KJCVRFUGPWSIIH-UHFFFAOYSA-N.sdf b/structures_3d/KJCVRFUGPWSIIH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9d8fb80d58aa14a43b8303d7f53c111456be4a0e --- /dev/null +++ b/structures_3d/KJCVRFUGPWSIIH-UHFFFAOYSA-N.sdf @@ -0,0 +1,44 @@ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.5503 -0.4838 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3702 0.8832 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0896 1.3970 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0459 0.5531 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1574 -0.8413 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4518 -1.3396 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9355 -1.7214 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2261 -1.2469 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4431 0.1174 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3712 1.0045 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7009 2.3291 -0.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5450 -0.8872 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2261 1.5525 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0003 2.4692 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6152 -2.4083 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7869 -2.7933 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0601 -1.9406 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4470 0.4956 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9892 2.8610 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 6 1 1 0 + 10 4 1 0 + 1 12 1 0 + 2 13 1 0 + 3 14 1 0 + 6 15 1 0 + 7 16 1 0 + 8 17 1 0 + 9 18 1 0 + 11 19 1 0 +M END diff --git a/structures_3d/KJCVRFUGPWSIIH-UHFFFAOYSA-N.xyz b/structures_3d/KJCVRFUGPWSIIH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f0f59514d9a828b60f48dccaf649fed4d7e7cd7a --- /dev/null +++ b/structures_3d/KJCVRFUGPWSIIH-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C 2.550287 -0.483769 0.372372 +C 2.370221 0.883161 0.206411 +C 1.089602 1.397050 -0.013318 +C -0.045916 0.553068 -0.066704 +C 0.157372 -0.841260 0.087815 +C 1.451786 -1.339614 0.310227 +C -0.935517 -1.721436 0.012258 +C -2.226113 -1.246944 -0.218238 +C -2.443116 0.117414 -0.364342 +C -1.371175 1.004525 -0.277451 +O -1.700911 2.329058 -0.401279 +H 3.545043 -0.887208 0.542197 +H 3.226055 1.552490 0.241516 +H 1.000337 2.469210 -0.160043 +H 1.615186 -2.408344 0.433470 +H -0.786850 -2.793306 0.126938 +H -3.060098 -1.940637 -0.280021 +H -3.447035 0.495573 -0.536497 +H -0.989158 2.860969 -0.015310 diff --git a/structures_3d/KJFMBFZCATUALV-UHFFFAOYSA-N.pdb b/structures_3d/KJFMBFZCATUALV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..06ef7b606e04d613720dafc35acd5e3511b60bfe --- /dev/null +++ b/structures_3d/KJFMBFZCATUALV-UHFFFAOYSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 -0.769 4.320 0.147 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.182 3.673 -0.952 1.00 0.00 C +HETATM 3 C3 UNL 1 0.045 2.293 -0.932 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.331 1.570 0.195 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.892 2.228 1.271 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.128 3.593 1.281 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.128 1.275 2.340 1.00 0.00 C +HETATM 8 O1 UNL 1 -1.600 1.516 3.433 1.00 0.00 O +HETATM 9 O2 UNL 1 -0.677 0.070 1.897 1.00 0.00 O +HETATM 10 C8 UNL 1 -0.218 0.106 0.509 1.00 0.00 C +HETATM 11 C9 UNL 1 1.247 -0.366 0.443 1.00 0.00 C +HETATM 12 C10 UNL 1 2.078 -0.346 1.581 1.00 0.00 C +HETATM 13 C11 UNL 1 3.414 -0.751 1.506 1.00 0.00 C +HETATM 14 C12 UNL 1 3.935 -1.176 0.290 1.00 0.00 C +HETATM 15 C13 UNL 1 3.144 -1.200 -0.850 1.00 0.00 C +HETATM 16 C14 UNL 1 1.809 -0.795 -0.776 1.00 0.00 C +HETATM 17 O3 UNL 1 5.231 -1.579 0.173 1.00 0.00 O +HETATM 18 C15 UNL 1 -1.188 -0.833 -0.231 1.00 0.00 C +HETATM 19 C16 UNL 1 -1.280 -2.182 0.178 1.00 0.00 C +HETATM 20 C17 UNL 1 -2.138 -3.082 -0.460 1.00 0.00 C +HETATM 21 C18 UNL 1 -2.921 -2.641 -1.517 1.00 0.00 C +HETATM 22 C19 UNL 1 -2.862 -1.320 -1.939 1.00 0.00 C +HETATM 23 C20 UNL 1 -2.004 -0.420 -1.299 1.00 0.00 C +HETATM 24 O4 UNL 1 -3.773 -3.480 -2.172 1.00 0.00 O +HETATM 25 H1 UNL 1 -0.936 5.395 0.116 1.00 0.00 H +HETATM 26 H2 UNL 1 0.103 4.254 -1.827 1.00 0.00 H +HETATM 27 H3 UNL 1 0.507 1.806 -1.786 1.00 0.00 H +HETATM 28 H4 UNL 1 -1.567 4.077 2.148 1.00 0.00 H +HETATM 29 H5 UNL 1 1.693 -0.015 2.544 1.00 0.00 H +HETATM 30 H6 UNL 1 4.025 -0.726 2.403 1.00 0.00 H +HETATM 31 H7 UNL 1 3.563 -1.535 -1.794 1.00 0.00 H +HETATM 32 H8 UNL 1 1.210 -0.825 -1.685 1.00 0.00 H +HETATM 33 H9 UNL 1 5.655 -1.517 1.045 1.00 0.00 H +HETATM 34 H10 UNL 1 -0.674 -2.540 1.010 1.00 0.00 H +HETATM 35 H11 UNL 1 -2.178 -4.111 -0.117 1.00 0.00 H +HETATM 36 H12 UNL 1 -3.487 -0.987 -2.763 1.00 0.00 H +HETATM 37 H13 UNL 1 -2.001 0.606 -1.657 1.00 0.00 H +HETATM 38 H14 UNL 1 -3.726 -4.355 -1.753 1.00 0.00 H +CONECT 1 2 2 6 25 +CONECT 2 3 26 +CONECT 3 4 4 27 +CONECT 4 5 10 +CONECT 5 6 6 7 +CONECT 6 28 +CONECT 7 8 8 9 +CONECT 9 10 +CONECT 10 11 18 +CONECT 11 12 16 16 +CONECT 12 13 13 29 +CONECT 13 14 30 +CONECT 14 15 15 17 +CONECT 15 16 31 +CONECT 16 32 +CONECT 17 33 +CONECT 18 19 23 23 +CONECT 19 20 20 34 +CONECT 20 21 35 +CONECT 21 22 22 24 +CONECT 22 23 36 +CONECT 23 37 +CONECT 24 38 +END diff --git a/structures_3d/KJFMBFZCATUALV-UHFFFAOYSA-N.sdf b/structures_3d/KJFMBFZCATUALV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3cff69273d7a49d1f9882e8bbd6ecba37d0cdeaf --- /dev/null +++ b/structures_3d/KJFMBFZCATUALV-UHFFFAOYSA-N.sdf @@ -0,0 +1,84 @@ + + RDKit 3D + + 38 41 0 0 0 0 0 0 0 0999 V2000 + -0.7694 4.3200 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1822 3.6732 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0454 2.2925 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3306 1.5696 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8916 2.2282 1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1277 3.5932 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1280 1.2753 2.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5999 1.5159 3.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6772 0.0703 1.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2176 0.1057 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2465 -0.3665 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0778 -0.3461 1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4140 -0.7514 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9346 -1.1759 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1437 -1.2003 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8091 -0.7954 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2313 -1.5790 0.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1883 -0.8327 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2798 -2.1823 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1376 -3.0820 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9213 -2.6408 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8618 -1.3200 -1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0038 -0.4195 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7728 -3.4798 -2.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9361 5.3946 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1028 4.2542 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5070 1.8057 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5675 4.0771 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6931 -0.0148 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0252 -0.7265 2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5633 -1.5345 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2100 -0.8248 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6549 -1.5167 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6737 -2.5395 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1778 -4.1108 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4870 -0.9871 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0007 0.6063 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7262 -4.3551 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 10 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 21 24 1 0 + 6 1 1 0 + 10 4 1 0 + 16 11 2 0 + 23 18 2 0 + 1 25 1 0 + 2 26 1 0 + 3 27 1 0 + 6 28 1 0 + 12 29 1 0 + 13 30 1 0 + 15 31 1 0 + 16 32 1 0 + 17 33 1 0 + 19 34 1 0 + 20 35 1 0 + 22 36 1 0 + 23 37 1 0 + 24 38 1 0 +M END diff --git a/structures_3d/KJFMBFZCATUALV-UHFFFAOYSA-N.xyz b/structures_3d/KJFMBFZCATUALV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ddf86c39e954c0c9c2d4e736bd34461393214d2a --- /dev/null +++ b/structures_3d/KJFMBFZCATUALV-UHFFFAOYSA-N.xyz @@ -0,0 +1,40 @@ +38 + +C -0.769407 4.319979 0.146716 +C -0.182154 3.673157 -0.952165 +C 0.045376 2.292541 -0.931540 +C -0.330616 1.569568 0.195411 +C -0.891573 2.228223 1.270921 +C -1.127673 3.593171 1.281306 +C -1.128025 1.275265 2.340242 +O -1.599865 1.515901 3.432956 +O -0.677168 0.070315 1.897319 +C -0.217581 0.105651 0.508828 +C 1.246507 -0.366493 0.443168 +C 2.077769 -0.346107 1.580508 +C 3.414024 -0.751427 1.506204 +C 3.934592 -1.175882 0.290238 +C 3.143664 -1.200311 -0.849618 +C 1.809149 -0.795409 -0.776201 +O 5.231269 -1.579019 0.173116 +C -1.188334 -0.832653 -0.230503 +C -1.279829 -2.182327 0.177868 +C -2.137631 -3.082028 -0.460346 +C -2.921348 -2.640767 -1.517182 +C -2.861776 -1.319994 -1.938865 +C -2.003848 -0.419528 -1.299452 +O -3.772809 -3.479771 -2.171600 +H -0.936136 5.394553 0.115556 +H 0.102758 4.254173 -1.827383 +H 0.506952 1.805675 -1.786188 +H -1.567495 4.077135 2.147931 +H 1.693128 -0.014754 2.543679 +H 4.025206 -0.726497 2.403081 +H 3.563274 -1.534527 -1.794442 +H 1.210037 -0.824803 -1.684588 +H 5.654942 -1.516733 1.044891 +H -0.673663 -2.539550 1.010356 +H -2.177828 -4.110848 -0.117074 +H -3.487035 -0.987074 -2.763042 +H -2.000696 0.606276 -1.657006 +H -3.726155 -4.355079 -1.753100 diff --git a/structures_3d/KKADPXVIOXHVKN-UHFFFAOYSA-N.pdb b/structures_3d/KKADPXVIOXHVKN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..84bb39de232e4158968d40986a2bee396ad1632f --- /dev/null +++ b/structures_3d/KKADPXVIOXHVKN-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 -0.701 -1.204 0.633 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.910 -0.747 1.162 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.539 0.350 0.583 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.979 0.995 -0.512 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.772 0.539 -1.043 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.124 -0.568 -0.477 1.00 0.00 C +HETATM 7 C7 UNL 1 1.193 -1.051 -1.028 1.00 0.00 C +HETATM 8 C8 UNL 1 2.359 -0.649 -0.163 1.00 0.00 C +HETATM 9 O1 UNL 1 2.979 -1.431 0.549 1.00 0.00 O +HETATM 10 C9 UNL 1 2.733 0.836 -0.212 1.00 0.00 C +HETATM 11 O2 UNL 1 2.544 1.549 -1.178 1.00 0.00 O +HETATM 12 O3 UNL 1 3.285 1.281 0.921 1.00 0.00 O +HETATM 13 O4 UNL 1 -3.719 0.830 1.069 1.00 0.00 O +HETATM 14 H1 UNL 1 -0.210 -2.060 1.093 1.00 0.00 H +HETATM 15 H2 UNL 1 -2.339 -1.255 2.021 1.00 0.00 H +HETATM 16 H3 UNL 1 -2.481 1.852 -0.952 1.00 0.00 H +HETATM 17 H4 UNL 1 -0.342 1.058 -1.897 1.00 0.00 H +HETATM 18 H5 UNL 1 1.359 -0.687 -2.049 1.00 0.00 H +HETATM 19 H6 UNL 1 1.177 -2.145 -1.104 1.00 0.00 H +HETATM 20 H7 UNL 1 3.480 2.226 0.762 1.00 0.00 H +HETATM 21 H8 UNL 1 -3.990 0.282 1.823 1.00 0.00 H +CONECT 1 2 2 6 14 +CONECT 2 3 15 +CONECT 3 4 4 13 +CONECT 4 5 16 +CONECT 5 6 6 17 +CONECT 6 7 +CONECT 7 8 18 19 +CONECT 8 9 9 10 +CONECT 10 11 11 12 +CONECT 12 20 +CONECT 13 21 +END diff --git a/structures_3d/KKADPXVIOXHVKN-UHFFFAOYSA-N.sdf b/structures_3d/KKADPXVIOXHVKN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1e81e7936e4e00177cb0c57a11382a606a7b57ef --- /dev/null +++ b/structures_3d/KKADPXVIOXHVKN-UHFFFAOYSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.7014 -1.2041 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9101 -0.7471 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5392 0.3496 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9793 0.9946 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7717 0.5387 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1238 -0.5681 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1929 -1.0508 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3585 -0.6487 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9786 -1.4307 0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7328 0.8361 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5441 1.5491 -1.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2850 1.2808 0.9209 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7190 0.8303 1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2103 -2.0601 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3391 -1.2548 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4811 1.8519 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3419 1.0581 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3586 -0.6873 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1767 -2.1452 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4796 2.2262 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9899 0.2816 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 2 0 + 10 12 1 0 + 3 13 1 0 + 6 1 1 0 + 1 14 1 0 + 2 15 1 0 + 4 16 1 0 + 5 17 1 0 + 7 18 1 0 + 7 19 1 0 + 12 20 1 0 + 13 21 1 0 +M END diff --git a/structures_3d/KKADPXVIOXHVKN-UHFFFAOYSA-N.xyz b/structures_3d/KKADPXVIOXHVKN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b8931ccd55cfd8b934319b7548b414cedfe97f25 --- /dev/null +++ b/structures_3d/KKADPXVIOXHVKN-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C -0.701426 -1.204060 0.632673 +C -1.910131 -0.747120 1.162370 +C -2.539176 0.349633 0.583375 +C -1.979288 0.994631 -0.512416 +C -0.771672 0.538651 -1.042618 +C -0.123789 -0.568091 -0.476773 +C 1.192895 -1.050827 -1.027951 +C 2.358530 -0.648674 -0.163261 +O 2.978554 -1.430714 0.548665 +C 2.732807 0.836145 -0.211914 +O 2.544070 1.549050 -1.178349 +O 3.285041 1.280808 0.920888 +O -3.718995 0.830251 1.068699 +H -0.210290 -2.060103 1.093428 +H -2.339082 -1.254816 2.020519 +H -2.481138 1.851929 -0.952417 +H -0.341893 1.058057 -1.897380 +H 1.358566 -0.687348 -2.048714 +H 1.176683 -2.145232 -1.103716 +H 3.479624 2.226239 0.762034 +H -3.989891 0.281590 1.822860 diff --git a/structures_3d/KKXBPUAYFJQMLN-UHFFFAOYSA-N.pdb b/structures_3d/KKXBPUAYFJQMLN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..599f6c393543c1bd1969f0e18805366be9824cf2 --- /dev/null +++ b/structures_3d/KKXBPUAYFJQMLN-UHFFFAOYSA-N.pdb @@ -0,0 +1,53 @@ +HETATM 1 C1 UNL 1 2.338 1.617 -0.567 1.00 0.00 C +HETATM 2 N1 UNL 1 1.929 0.264 0.038 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 2.488 0.231 1.470 1.00 0.00 C +HETATM 4 C3 UNL 1 2.676 -0.821 -0.756 1.00 0.00 C +HETATM 5 C4 UNL 1 0.345 0.047 0.007 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.020 -1.414 0.400 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.548 -1.618 0.375 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.070 -1.340 -1.043 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.748 0.107 -1.445 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.222 0.322 -1.416 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.412 1.072 -0.451 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.891 0.802 0.968 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.212 -0.648 1.362 1.00 0.00 C +HETATM 14 C13 UNL 1 -0.364 1.009 1.004 1.00 0.00 C +HETATM 15 H1 UNL 1 2.123 1.608 -1.638 1.00 0.00 H +HETATM 16 H2 UNL 1 1.799 2.417 -0.058 1.00 0.00 H +HETATM 17 H3 UNL 1 3.416 1.748 -0.419 1.00 0.00 H +HETATM 18 H4 UNL 1 2.186 -0.700 1.952 1.00 0.00 H +HETATM 19 H5 UNL 1 2.121 1.102 2.016 1.00 0.00 H +HETATM 20 H6 UNL 1 3.581 0.278 1.413 1.00 0.00 H +HETATM 21 H7 UNL 1 2.560 -1.779 -0.245 1.00 0.00 H +HETATM 22 H8 UNL 1 2.281 -0.859 -1.772 1.00 0.00 H +HETATM 23 H9 UNL 1 3.738 -0.556 -0.784 1.00 0.00 H +HETATM 24 H10 UNL 1 0.349 -1.659 1.401 1.00 0.00 H +HETATM 25 H11 UNL 1 0.426 -2.133 -0.295 1.00 0.00 H +HETATM 26 H12 UNL 1 -1.784 -2.651 0.658 1.00 0.00 H +HETATM 27 H13 UNL 1 -3.153 -1.508 -1.082 1.00 0.00 H +HETATM 28 H14 UNL 1 -1.614 -2.038 -1.755 1.00 0.00 H +HETATM 29 H15 UNL 1 -2.127 0.301 -2.455 1.00 0.00 H +HETATM 30 H16 UNL 1 0.238 -0.337 -2.161 1.00 0.00 H +HETATM 31 H17 UNL 1 -0.023 1.353 -1.729 1.00 0.00 H +HETATM 32 H18 UNL 1 -2.202 2.110 -0.737 1.00 0.00 H +HETATM 33 H19 UNL 1 -3.501 0.948 -0.479 1.00 0.00 H +HETATM 34 H20 UNL 1 -2.371 1.490 1.674 1.00 0.00 H +HETATM 35 H21 UNL 1 -3.298 -0.803 1.367 1.00 0.00 H +HETATM 36 H22 UNL 1 -1.858 -0.848 2.381 1.00 0.00 H +HETATM 37 H23 UNL 1 -0.026 0.832 2.031 1.00 0.00 H +HETATM 38 H24 UNL 1 -0.147 2.056 0.768 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 4 5 +CONECT 3 18 19 20 +CONECT 4 21 22 23 +CONECT 5 6 10 14 +CONECT 6 7 24 25 +CONECT 7 8 13 26 +CONECT 8 9 27 28 +CONECT 9 10 11 29 +CONECT 10 30 31 +CONECT 11 12 32 33 +CONECT 12 13 14 34 +CONECT 13 35 36 +CONECT 14 37 38 +END diff --git a/structures_3d/KKXBPUAYFJQMLN-UHFFFAOYSA-N.sdf b/structures_3d/KKXBPUAYFJQMLN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9c5bfb9401304688c21d8ff513ff337fd9d8a920 --- /dev/null +++ b/structures_3d/KKXBPUAYFJQMLN-UHFFFAOYSA-N.sdf @@ -0,0 +1,84 @@ + + RDKit 3D + + 38 40 0 0 0 0 0 0 0 0999 V2000 + 2.3384 1.6171 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9285 0.2640 0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4884 0.2306 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6758 -0.8208 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3450 0.0472 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0204 -1.4135 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5477 -1.6185 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0701 -1.3401 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7482 0.1066 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2224 0.3216 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4118 1.0717 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8906 0.8019 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2119 -0.6478 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3638 1.0089 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1231 1.6082 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7986 2.4169 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4155 1.7484 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1860 -0.7000 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1209 1.1024 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5810 0.2775 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5595 -1.7794 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2807 -0.8593 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7381 -0.5565 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3490 -1.6593 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4257 -2.1333 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7842 -2.6505 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1534 -1.5078 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6141 -2.0383 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1273 0.3010 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2376 -0.3367 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0234 1.3527 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2018 2.1096 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5014 0.9482 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3708 1.4895 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2978 -0.8027 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8580 -0.8479 2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0257 0.8321 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1472 2.0561 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 12 14 1 0 + 10 5 1 0 + 14 5 1 0 + 13 7 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 3 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 4 22 1 0 + 4 23 1 0 + 6 24 1 0 + 6 25 1 0 + 7 26 1 0 + 8 27 1 0 + 8 28 1 0 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 11 32 1 0 + 11 33 1 0 + 12 34 1 0 + 13 35 1 0 + 13 36 1 0 + 14 37 1 0 + 14 38 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/KKXBPUAYFJQMLN-UHFFFAOYSA-N.xyz b/structures_3d/KKXBPUAYFJQMLN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..36f654db35b2b4fbe9f96ac914ed6c5d82179a91 --- /dev/null +++ b/structures_3d/KKXBPUAYFJQMLN-UHFFFAOYSA-N.xyz @@ -0,0 +1,40 @@ +38 + +C 2.338405 1.617136 -0.567108 +N 1.928512 0.263981 0.037712 +C 2.488367 0.230649 1.469596 +C 2.675812 -0.820801 -0.755786 +C 0.344952 0.047216 0.006746 +C -0.020389 -1.413543 0.400227 +C -1.547702 -1.618470 0.375009 +C -2.070075 -1.340148 -1.042645 +C -1.748246 0.106591 -1.444903 +C -0.222374 0.321575 -1.416273 +C -2.411787 1.071659 -0.450703 +C -1.890617 0.801928 0.968473 +C -2.211880 -0.647775 1.362457 +C -0.363794 1.008937 1.004188 +H 2.123117 1.608205 -1.638143 +H 1.798627 2.416946 -0.057737 +H 3.415501 1.748379 -0.419248 +H 2.186020 -0.699995 1.952289 +H 2.120859 1.102431 2.015923 +H 3.581009 0.277519 1.413377 +H 2.559536 -1.779389 -0.244778 +H 2.280674 -0.859310 -1.772094 +H 3.738138 -0.556455 -0.784153 +H 0.349011 -1.659284 1.401441 +H 0.425734 -2.133312 -0.295087 +H -1.784184 -2.650503 0.657842 +H -3.153419 -1.507849 -1.082176 +H -1.614116 -2.038285 -1.755325 +H -2.127341 0.301019 -2.454605 +H 0.237633 -0.336672 -2.160839 +H -0.023397 1.352718 -1.728847 +H -2.201805 2.109561 -0.736829 +H -3.501397 0.948199 -0.479448 +H -2.370760 1.489549 1.673917 +H -3.297833 -0.802705 1.367001 +H -1.857953 -0.847941 2.381218 +H -0.025677 0.832132 2.031304 +H -0.147164 2.056106 0.768005 diff --git a/structures_3d/KKZJGLLVHKMTCM-UHFFFAOYSA-N.pdb b/structures_3d/KKZJGLLVHKMTCM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..306f20df6ac1eaab4f98674b614765812cbacd9f --- /dev/null +++ b/structures_3d/KKZJGLLVHKMTCM-UHFFFAOYSA-N.pdb @@ -0,0 +1,91 @@ +HETATM 1 C1 UNL 1 0.854 0.117 3.053 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.496 0.370 2.810 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.148 -0.158 1.689 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.411 -1.029 0.847 1.00 0.00 C +HETATM 5 C5 UNL 1 0.941 -1.313 1.110 1.00 0.00 C +HETATM 6 C6 UNL 1 1.602 -0.701 2.202 1.00 0.00 C +HETATM 7 N1 UNL 1 2.970 -0.908 2.479 1.00 0.00 N +HETATM 8 C7 UNL 1 3.821 0.292 2.587 1.00 0.00 C +HETATM 9 C8 UNL 1 3.831 1.155 1.302 1.00 0.00 C +HETATM 10 N2 UNL 1 4.227 0.387 0.116 1.00 0.00 N +HETATM 11 C9 UNL 1 4.123 1.153 -1.131 1.00 0.00 C +HETATM 12 C10 UNL 1 2.694 1.519 -1.568 1.00 0.00 C +HETATM 13 O1 UNL 1 1.851 0.366 -1.608 1.00 0.00 O +HETATM 14 C11 UNL 1 1.677 -2.243 0.212 1.00 0.00 C +HETATM 15 O2 UNL 1 2.878 -2.463 0.366 1.00 0.00 O +HETATM 16 C12 UNL 1 0.986 -2.932 -0.889 1.00 0.00 C +HETATM 17 C13 UNL 1 1.654 -3.887 -1.673 1.00 0.00 C +HETATM 18 C14 UNL 1 1.002 -4.535 -2.720 1.00 0.00 C +HETATM 19 C15 UNL 1 -0.325 -4.226 -3.002 1.00 0.00 C +HETATM 20 C16 UNL 1 -0.989 -3.273 -2.235 1.00 0.00 C +HETATM 21 C17 UNL 1 -0.339 -2.625 -1.170 1.00 0.00 C +HETATM 22 C18 UNL 1 -1.042 -1.612 -0.366 1.00 0.00 C +HETATM 23 O3 UNL 1 -2.154 -1.255 -0.750 1.00 0.00 O +HETATM 24 O4 UNL 1 -2.288 -3.019 -2.587 1.00 0.00 O +HETATM 25 O5 UNL 1 2.961 -4.243 -1.472 1.00 0.00 O +HETATM 26 N3 UNL 1 -2.527 0.058 1.510 1.00 0.00 N +HETATM 27 C19 UNL 1 -3.092 1.359 1.876 1.00 0.00 C +HETATM 28 C20 UNL 1 -4.473 1.544 1.204 1.00 0.00 C +HETATM 29 N4 UNL 1 -4.501 1.293 -0.245 1.00 0.00 N +HETATM 30 C21 UNL 1 -3.656 2.183 -1.044 1.00 0.00 C +HETATM 31 C22 UNL 1 -4.099 3.651 -1.072 1.00 0.00 C +HETATM 32 O6 UNL 1 -3.235 4.394 -1.926 1.00 0.00 O +HETATM 33 H1 UNL 1 1.311 0.543 3.943 1.00 0.00 H +HETATM 34 H2 UNL 1 -1.035 0.977 3.532 1.00 0.00 H +HETATM 35 H3 UNL 1 3.381 -1.558 1.795 1.00 0.00 H +HETATM 36 H4 UNL 1 4.843 -0.048 2.796 1.00 0.00 H +HETATM 37 H5 UNL 1 3.522 0.904 3.445 1.00 0.00 H +HETATM 38 H6 UNL 1 4.532 1.984 1.449 1.00 0.00 H +HETATM 39 H7 UNL 1 2.835 1.589 1.168 1.00 0.00 H +HETATM 40 H8 UNL 1 3.614 -0.431 0.029 1.00 0.00 H +HETATM 41 H9 UNL 1 4.739 2.058 -1.074 1.00 0.00 H +HETATM 42 H10 UNL 1 4.563 0.525 -1.915 1.00 0.00 H +HETATM 43 H11 UNL 1 2.724 1.955 -2.572 1.00 0.00 H +HETATM 44 H12 UNL 1 2.244 2.252 -0.892 1.00 0.00 H +HETATM 45 H13 UNL 1 1.034 0.649 -2.059 1.00 0.00 H +HETATM 46 H14 UNL 1 1.531 -5.274 -3.316 1.00 0.00 H +HETATM 47 H15 UNL 1 -0.841 -4.723 -3.820 1.00 0.00 H +HETATM 48 H16 UNL 1 -2.625 -2.299 -2.005 1.00 0.00 H +HETATM 49 H17 UNL 1 3.322 -3.676 -0.752 1.00 0.00 H +HETATM 50 H18 UNL 1 -2.825 -0.195 0.552 1.00 0.00 H +HETATM 51 H19 UNL 1 -2.426 2.174 1.566 1.00 0.00 H +HETATM 52 H20 UNL 1 -3.222 1.420 2.962 1.00 0.00 H +HETATM 53 H21 UNL 1 -5.166 0.827 1.663 1.00 0.00 H +HETATM 54 H22 UNL 1 -4.867 2.540 1.435 1.00 0.00 H +HETATM 55 H23 UNL 1 -5.462 1.334 -0.580 1.00 0.00 H +HETATM 56 H24 UNL 1 -3.661 1.806 -2.075 1.00 0.00 H +HETATM 57 H25 UNL 1 -2.605 2.113 -0.738 1.00 0.00 H +HETATM 58 H26 UNL 1 -5.122 3.737 -1.454 1.00 0.00 H +HETATM 59 H27 UNL 1 -4.051 4.099 -0.075 1.00 0.00 H +HETATM 60 H28 UNL 1 -3.587 5.300 -1.969 1.00 0.00 H +CONECT 1 2 2 6 33 +CONECT 2 3 34 +CONECT 3 4 4 26 +CONECT 4 5 22 +CONECT 5 6 6 14 +CONECT 6 7 +CONECT 7 8 35 +CONECT 8 9 36 37 +CONECT 9 10 38 39 +CONECT 10 11 40 +CONECT 11 12 41 42 +CONECT 12 13 43 44 +CONECT 13 45 +CONECT 14 15 15 16 +CONECT 16 17 17 21 +CONECT 17 18 25 +CONECT 18 19 19 46 +CONECT 19 20 47 +CONECT 20 21 21 24 +CONECT 21 22 +CONECT 22 23 23 +CONECT 24 48 +CONECT 25 49 +CONECT 26 27 50 +CONECT 27 28 51 52 +CONECT 28 29 53 54 +CONECT 29 30 55 +CONECT 30 31 56 57 +CONECT 31 32 58 59 +CONECT 32 60 +END diff --git a/structures_3d/KKZJGLLVHKMTCM-UHFFFAOYSA-N.sdf b/structures_3d/KKZJGLLVHKMTCM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e8b846e98e1fccc5a6489fb8d9c1a2c19e3f958b --- /dev/null +++ b/structures_3d/KKZJGLLVHKMTCM-UHFFFAOYSA-N.sdf @@ -0,0 +1,127 @@ + + RDKit 3D + + 60 62 0 0 0 0 0 0 0 0999 V2000 + 0.8538 0.1172 3.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4960 0.3697 2.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1485 -0.1582 1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4110 -1.0294 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9412 -1.3133 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6023 -0.7015 2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9695 -0.9081 2.4788 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8213 0.2916 2.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8305 1.1547 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2268 0.3866 0.1161 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1230 1.1532 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6939 1.5188 -1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8511 0.3664 -1.6083 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6772 -2.2425 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8785 -2.4628 0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9864 -2.9316 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6543 -3.8873 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0025 -4.5349 -2.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3249 -4.2262 -3.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9888 -3.2729 -2.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3392 -2.6246 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0422 -1.6123 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1544 -1.2549 -0.7504 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2882 -3.0185 -2.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9614 -4.2427 -1.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5266 0.0580 1.5103 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0919 1.3594 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4729 1.5436 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5008 1.2926 -0.2446 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6556 2.1825 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0986 3.6509 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2347 4.3937 -1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3112 0.5432 3.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0353 0.9775 3.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3814 -1.5585 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8432 -0.0482 2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5223 0.9045 3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5315 1.9845 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8345 1.5891 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6145 -0.4306 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7389 2.0579 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5625 0.5253 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7239 1.9549 -2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2435 2.2516 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0344 0.6489 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5314 -5.2743 -3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8406 -4.7231 -3.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6254 -2.2987 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3217 -3.6760 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8247 -0.1954 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4262 2.1739 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2222 1.4198 2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1657 0.8268 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8665 2.5397 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4624 1.3341 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6607 1.8062 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6050 2.1134 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1216 3.7375 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0510 4.0994 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5874 5.2997 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 5 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 20 24 1 0 + 17 25 1 0 + 3 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 6 1 1 0 + 22 4 1 0 + 21 16 1 0 + 1 33 1 0 + 2 34 1 0 + 7 35 1 0 + 8 36 1 0 + 8 37 1 0 + 9 38 1 0 + 9 39 1 0 + 10 40 1 0 + 11 41 1 0 + 11 42 1 0 + 12 43 1 0 + 12 44 1 0 + 13 45 1 0 + 18 46 1 0 + 19 47 1 0 + 24 48 1 0 + 25 49 1 0 + 26 50 1 0 + 27 51 1 0 + 27 52 1 0 + 28 53 1 0 + 28 54 1 0 + 29 55 1 0 + 30 56 1 0 + 30 57 1 0 + 31 58 1 0 + 31 59 1 0 + 32 60 1 0 +M END diff --git a/structures_3d/KKZJGLLVHKMTCM-UHFFFAOYSA-N.xyz b/structures_3d/KKZJGLLVHKMTCM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b0fa50301bdd934a8be8a641cdb3470402e8baf8 --- /dev/null +++ b/structures_3d/KKZJGLLVHKMTCM-UHFFFAOYSA-N.xyz @@ -0,0 +1,62 @@ +60 + +C 0.853846 0.117233 3.052776 +C -0.495972 0.369739 2.810190 +C -1.148481 -0.158162 1.689438 +C -0.411031 -1.029358 0.846613 +C 0.941167 -1.313303 1.109937 +C 1.602342 -0.701471 2.202296 +N 2.969538 -0.908086 2.478816 +C 3.821336 0.291632 2.587490 +C 3.830534 1.154734 1.302464 +N 4.226795 0.386580 0.116142 +C 4.122976 1.153157 -1.131071 +C 2.693932 1.518801 -1.567685 +O 1.851060 0.366442 -1.608298 +C 1.677161 -2.242523 0.212159 +O 2.878494 -2.462777 0.365590 +C 0.986405 -2.931593 -0.889156 +C 1.654319 -3.887346 -1.673212 +C 1.002476 -4.534898 -2.719833 +C -0.324868 -4.226250 -3.002027 +C -0.988768 -3.272938 -2.234663 +C -0.339226 -2.624580 -1.170054 +C -1.042165 -1.612342 -0.366357 +O -2.154438 -1.254916 -0.750441 +O -2.288221 -3.018534 -2.586703 +O 2.961449 -4.242726 -1.471706 +N -2.526570 0.058016 1.510330 +C -3.091880 1.359372 1.875993 +C -4.472873 1.543613 1.204350 +N -4.500810 1.292572 -0.244558 +C -3.655580 2.182519 -1.043824 +C -4.098571 3.650903 -1.072035 +O -3.234703 4.393673 -1.926266 +H 1.311155 0.543238 3.942571 +H -1.035253 0.977480 3.531556 +H 3.381388 -1.558464 1.794746 +H 4.843165 -0.048208 2.796089 +H 3.522302 0.904484 3.445304 +H 4.531509 1.984461 1.448904 +H 2.834545 1.589086 1.168300 +H 3.614457 -0.430629 0.029186 +H 4.738904 2.057870 -1.073649 +H 4.562513 0.525292 -1.915322 +H 2.723869 1.954869 -2.571875 +H 2.243524 2.251551 -0.891924 +H 1.034446 0.648887 -2.058859 +H 1.531395 -5.274284 -3.316303 +H -0.840642 -4.723134 -3.819952 +H -2.625424 -2.298656 -2.005023 +H 3.321684 -3.676006 -0.752015 +H -2.824664 -0.195385 0.552472 +H -2.426155 2.173925 1.566119 +H -3.222171 1.419799 2.962378 +H -5.165705 0.826782 1.662542 +H -4.866543 2.539688 1.434770 +H -5.462382 1.334117 -0.580453 +H -3.660702 1.806192 -2.074781 +H -2.604969 2.113376 -0.738467 +H -5.121561 3.737459 -1.453544 +H -4.051005 4.099367 -0.075353 +H -3.587351 5.299662 -1.968700 diff --git a/structures_3d/KLKUOIXSIDDDCN-UHFFFAOYSA-N.pdb b/structures_3d/KLKUOIXSIDDDCN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dc87e24d48480e484125eab40b2a51c1d533fe3b --- /dev/null +++ b/structures_3d/KLKUOIXSIDDDCN-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 0.110 2.303 -1.142 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.811 1.390 -0.355 1.00 0.00 C +HETATM 3 N1 UNL 1 -0.151 0.091 0.195 1.00 0.00 N1+ +HETATM 4 C3 UNL 1 0.190 -0.857 -0.977 1.00 0.00 C +HETATM 5 C4 UNL 1 0.620 -2.247 -0.533 1.00 0.00 C +HETATM 6 C5 UNL 1 1.081 0.428 1.089 1.00 0.00 C +HETATM 7 C6 UNL 1 2.412 0.566 0.364 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.195 -0.564 1.168 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.512 -0.949 0.511 1.00 0.00 C +HETATM 10 H1 UNL 1 0.625 1.784 -1.953 1.00 0.00 H +HETATM 11 H2 UNL 1 -0.481 3.106 -1.597 1.00 0.00 H +HETATM 12 H3 UNL 1 0.842 2.791 -0.493 1.00 0.00 H +HETATM 13 H4 UNL 1 -1.637 1.080 -1.004 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.224 1.931 0.504 1.00 0.00 H +HETATM 15 H6 UNL 1 -0.696 -0.923 -1.617 1.00 0.00 H +HETATM 16 H7 UNL 1 0.980 -0.386 -1.567 1.00 0.00 H +HETATM 17 H8 UNL 1 0.991 -2.807 -1.399 1.00 0.00 H +HETATM 18 H9 UNL 1 1.417 -2.226 0.213 1.00 0.00 H +HETATM 19 H10 UNL 1 -0.217 -2.820 -0.123 1.00 0.00 H +HETATM 20 H11 UNL 1 1.178 -0.379 1.825 1.00 0.00 H +HETATM 21 H12 UNL 1 0.834 1.346 1.634 1.00 0.00 H +HETATM 22 H13 UNL 1 2.397 1.283 -0.456 1.00 0.00 H +HETATM 23 H14 UNL 1 2.764 -0.391 -0.031 1.00 0.00 H +HETATM 24 H15 UNL 1 3.173 0.906 1.075 1.00 0.00 H +HETATM 25 H16 UNL 1 -1.372 0.161 1.972 1.00 0.00 H +HETATM 26 H17 UNL 1 -0.721 -1.446 1.612 1.00 0.00 H +HETATM 27 H18 UNL 1 -2.380 -1.642 -0.323 1.00 0.00 H +HETATM 28 H19 UNL 1 -3.148 -1.451 1.249 1.00 0.00 H +HETATM 29 H20 UNL 1 -3.068 -0.077 0.159 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 13 14 +CONECT 3 4 6 8 +CONECT 4 5 15 16 +CONECT 5 17 18 19 +CONECT 6 7 20 21 +CONECT 7 22 23 24 +CONECT 8 9 25 26 +CONECT 9 27 28 29 +END diff --git a/structures_3d/KLKUOIXSIDDDCN-UHFFFAOYSA-N.sdf b/structures_3d/KLKUOIXSIDDDCN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fb4de52ec0472fb55a4c26dd4fd8d4fe6bf44190 --- /dev/null +++ b/structures_3d/KLKUOIXSIDDDCN-UHFFFAOYSA-N.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + 0.1096 2.3031 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8114 1.3902 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1513 0.0911 0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1896 -0.8567 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6198 -2.2475 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0811 0.4279 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4124 0.5660 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1946 -0.5641 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5119 -0.9493 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6251 1.7837 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4813 3.1057 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8424 2.7907 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6366 1.0798 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2242 1.9313 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6962 -0.9229 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9798 -0.3856 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9909 -2.8070 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4174 -2.2262 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2171 -2.8199 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1777 -0.3792 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8338 1.3461 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3974 1.2828 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7637 -0.3910 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1734 0.9064 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3724 0.1609 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7214 -1.4460 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3796 -1.6421 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1479 -1.4513 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0683 -0.0769 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 3 8 1 0 + 8 9 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 9 27 1 0 + 9 28 1 0 + 9 29 1 0 +M CHG 1 3 1 +M END diff --git a/structures_3d/KLKUOIXSIDDDCN-UHFFFAOYSA-N.xyz b/structures_3d/KLKUOIXSIDDDCN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..da51638de56ea6d6fa5925b0722984a2d85c9e1a --- /dev/null +++ b/structures_3d/KLKUOIXSIDDDCN-UHFFFAOYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C 0.109574 2.303074 -1.141580 +C -0.811362 1.390187 -0.354971 +N -0.151280 0.091112 0.195007 +C 0.189597 -0.856665 -0.976791 +C 0.619821 -2.247460 -0.533199 +C 1.081133 0.427928 1.089280 +C 2.412384 0.565958 0.364068 +C -1.194551 -0.564141 1.167976 +C -2.511897 -0.949304 0.511358 +H 0.625129 1.783689 -1.952747 +H -0.481251 3.105661 -1.597238 +H 0.842423 2.790734 -0.493467 +H -1.636621 1.079830 -1.003551 +H -1.224209 1.931252 0.504177 +H -0.696175 -0.922865 -1.617439 +H 0.979835 -0.385553 -1.567490 +H 0.990888 -2.806967 -1.398592 +H 1.417356 -2.226160 0.213270 +H -0.217059 -2.819928 -0.123073 +H 1.177658 -0.379217 1.824641 +H 0.833784 1.346102 1.634087 +H 2.397379 1.282815 -0.455985 +H 2.763696 -0.390964 -0.031233 +H 3.173401 0.906377 1.075154 +H -1.372429 0.160863 1.971501 +H -0.721384 -1.446044 1.612280 +H -2.379595 -1.642081 -0.322973 +H -3.147939 -1.451325 1.248772 +H -3.068307 -0.076910 0.158760 diff --git a/structures_3d/KLNPWTHGTVSSEU-UHFFFAOYSA-N.pdb b/structures_3d/KLNPWTHGTVSSEU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0b14393d399b64ef264fd89ec05cbf2f5a37e36e --- /dev/null +++ b/structures_3d/KLNPWTHGTVSSEU-UHFFFAOYSA-N.pdb @@ -0,0 +1,53 @@ +HETATM 1 N1 UNL 1 -6.526 0.117 -1.336 1.00 0.00 N +HETATM 2 C1 UNL 1 -5.291 -0.490 -1.817 1.00 0.00 C +HETATM 3 C2 UNL 1 -4.032 0.155 -1.229 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.887 -0.059 0.281 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.633 0.595 0.869 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.328 -0.046 0.391 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.118 0.566 1.102 1.00 0.00 C +HETATM 8 C7 UNL 1 1.189 -0.070 0.624 1.00 0.00 C +HETATM 9 C8 UNL 1 2.397 0.546 1.333 1.00 0.00 C +HETATM 10 C9 UNL 1 3.725 -0.134 0.983 1.00 0.00 C +HETATM 11 C10 UNL 1 4.147 0.072 -0.475 1.00 0.00 C +HETATM 12 C11 UNL 1 5.481 -0.593 -0.824 1.00 0.00 C +HETATM 13 N2 UNL 1 6.607 0.022 -0.133 1.00 0.00 N +HETATM 14 H1 UNL 1 -6.487 1.127 -1.472 1.00 0.00 H +HETATM 15 H2 UNL 1 -6.618 -0.028 -0.332 1.00 0.00 H +HETATM 16 H3 UNL 1 -5.263 -0.392 -2.908 1.00 0.00 H +HETATM 17 H4 UNL 1 -5.306 -1.562 -1.594 1.00 0.00 H +HETATM 18 H5 UNL 1 -4.027 1.229 -1.453 1.00 0.00 H +HETATM 19 H6 UNL 1 -3.168 -0.278 -1.746 1.00 0.00 H +HETATM 20 H7 UNL 1 -3.881 -1.133 0.504 1.00 0.00 H +HETATM 21 H8 UNL 1 -4.755 0.367 0.797 1.00 0.00 H +HETATM 22 H9 UNL 1 -2.629 1.666 0.631 1.00 0.00 H +HETATM 23 H10 UNL 1 -2.689 0.516 1.962 1.00 0.00 H +HETATM 24 H11 UNL 1 -1.214 0.093 -0.689 1.00 0.00 H +HETATM 25 H12 UNL 1 -1.357 -1.125 0.581 1.00 0.00 H +HETATM 26 H13 UNL 1 -0.090 1.646 0.916 1.00 0.00 H +HETATM 27 H14 UNL 1 -0.219 0.426 2.185 1.00 0.00 H +HETATM 28 H15 UNL 1 1.163 -1.150 0.813 1.00 0.00 H +HETATM 29 H16 UNL 1 1.278 0.068 -0.459 1.00 0.00 H +HETATM 30 H17 UNL 1 2.458 1.616 1.100 1.00 0.00 H +HETATM 31 H18 UNL 1 2.251 0.467 2.418 1.00 0.00 H +HETATM 32 H19 UNL 1 3.658 -1.206 1.201 1.00 0.00 H +HETATM 33 H20 UNL 1 4.492 0.277 1.649 1.00 0.00 H +HETATM 34 H21 UNL 1 4.200 1.145 -0.697 1.00 0.00 H +HETATM 35 H22 UNL 1 3.384 -0.349 -1.140 1.00 0.00 H +HETATM 36 H23 UNL 1 5.444 -1.662 -0.587 1.00 0.00 H +HETATM 37 H24 UNL 1 5.648 -0.504 -1.903 1.00 0.00 H +HETATM 38 H25 UNL 1 7.470 -0.441 -0.417 1.00 0.00 H +HETATM 39 H26 UNL 1 6.525 -0.131 0.871 1.00 0.00 H +CONECT 1 2 14 15 +CONECT 2 3 16 17 +CONECT 3 4 18 19 +CONECT 4 5 20 21 +CONECT 5 6 22 23 +CONECT 6 7 24 25 +CONECT 7 8 26 27 +CONECT 8 9 28 29 +CONECT 9 10 30 31 +CONECT 10 11 32 33 +CONECT 11 12 34 35 +CONECT 12 13 36 37 +CONECT 13 38 39 +END diff --git a/structures_3d/KLNPWTHGTVSSEU-UHFFFAOYSA-N.sdf b/structures_3d/KLNPWTHGTVSSEU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8efd4feadc0407c35d696649a15e61fb9229f626 --- /dev/null +++ b/structures_3d/KLNPWTHGTVSSEU-UHFFFAOYSA-N.sdf @@ -0,0 +1,82 @@ + + RDKit 3D + + 39 38 0 0 0 0 0 0 0 0999 V2000 + -6.5259 0.1174 -1.3361 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2907 -0.4898 -1.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0317 0.1549 -1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8870 -0.0588 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6325 0.5954 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3277 -0.0456 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1179 0.5658 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1895 -0.0705 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3970 0.5458 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7252 -0.1338 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1466 0.0721 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4809 -0.5931 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6073 0.0223 -0.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4872 1.1268 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6175 -0.0284 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2632 -0.3919 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3055 -1.5622 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0270 1.2291 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1677 -0.2776 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8809 -1.1325 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7551 0.3672 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6295 1.6660 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6887 0.5158 1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2140 0.0929 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3571 -1.1253 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0900 1.6464 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2192 0.4262 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1626 -1.1503 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2781 0.0681 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4585 1.6158 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2508 0.4672 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6579 -1.2064 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4925 0.2773 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1996 1.1454 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3843 -0.3492 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4437 -1.6623 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6477 -0.5042 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4697 -0.4413 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5246 -0.1305 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 2 17 1 0 + 3 18 1 0 + 3 19 1 0 + 4 20 1 0 + 4 21 1 0 + 5 22 1 0 + 5 23 1 0 + 6 24 1 0 + 6 25 1 0 + 7 26 1 0 + 7 27 1 0 + 8 28 1 0 + 8 29 1 0 + 9 30 1 0 + 9 31 1 0 + 10 32 1 0 + 10 33 1 0 + 11 34 1 0 + 11 35 1 0 + 12 36 1 0 + 12 37 1 0 + 13 38 1 0 + 13 39 1 0 +M END diff --git a/structures_3d/KLNPWTHGTVSSEU-UHFFFAOYSA-N.xyz b/structures_3d/KLNPWTHGTVSSEU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f0f5a1aca0cd33430de7f7dd5d1d28b40d95e316 --- /dev/null +++ b/structures_3d/KLNPWTHGTVSSEU-UHFFFAOYSA-N.xyz @@ -0,0 +1,41 @@ +39 + +N -6.525913 0.117438 -1.336089 +C -5.290706 -0.489759 -1.817218 +C -4.031748 0.154936 -1.229377 +C -3.887027 -0.058837 0.280877 +C -2.632529 0.595426 0.869452 +C -1.327730 -0.045551 0.391324 +C -0.117852 0.565807 1.102209 +C 1.189452 -0.070499 0.623647 +C 2.397025 0.545789 1.333489 +C 3.725166 -0.133762 0.983328 +C 4.146619 0.072132 -0.475486 +C 5.480850 -0.593133 -0.824037 +N 6.607342 0.022313 -0.132919 +H -6.487249 1.126811 -1.472496 +H -6.617534 -0.028420 -0.332189 +H -5.263156 -0.391867 -2.908030 +H -5.305505 -1.562173 -1.594116 +H -4.027037 1.229069 -1.452916 +H -3.167745 -0.277573 -1.746278 +H -3.880894 -1.132511 0.504289 +H -4.755146 0.367178 0.796886 +H -2.629475 1.666041 0.631231 +H -2.688727 0.515751 1.962346 +H -1.214008 0.092894 -0.689423 +H -1.357124 -1.125315 0.580597 +H -0.089979 1.646391 0.916135 +H -0.219198 0.426153 2.185351 +H 1.162594 -1.150264 0.813280 +H 1.278107 0.068102 -0.459428 +H 2.458462 1.615793 1.100462 +H 2.250782 0.467229 2.418092 +H 3.657869 -1.206433 1.201497 +H 4.492453 0.277282 1.649399 +H 4.199581 1.145413 -0.697248 +H 3.384300 -0.349233 -1.140435 +H 5.443721 -1.662252 -0.587417 +H 5.647652 -0.504222 -1.903124 +H 7.469734 -0.441341 -0.416504 +H 6.524571 -0.130541 0.870840 diff --git a/structures_3d/KMADQUOCJBLXRP-UHFFFAOYSA-N.pdb b/structures_3d/KMADQUOCJBLXRP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5f8a822256e1ce168513a6d11c89695e102ff2da --- /dev/null +++ b/structures_3d/KMADQUOCJBLXRP-UHFFFAOYSA-N.pdb @@ -0,0 +1,12 @@ +HETATM 1 F1 UNL 1 -0.712 -0.177 1.014 1.00 0.00 F +HETATM 2 P1 UNL 1 -0.293 1.447 1.046 1.00 0.00 P1- +HETATM 3 F2 UNL 1 -1.130 0.378 2.042 1.00 0.00 F +HETATM 4 F3 UNL 1 -0.181 0.017 1.906 1.00 0.00 F +HETATM 5 F4 UNL 1 0.557 -0.006 1.057 1.00 0.00 F +HETATM 6 F5 UNL 1 -0.583 1.034 2.632 1.00 0.00 F +HETATM 7 F6 UNL 1 0.464 0.705 2.355 1.00 0.00 F +HETATM 8 NA1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 NA1+ +CONECT 1 2 +CONECT 2 3 4 5 6 +CONECT 2 7 +END diff --git a/structures_3d/KMADQUOCJBLXRP-UHFFFAOYSA-N.sdf b/structures_3d/KMADQUOCJBLXRP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8b7365a04397a946d25373441fed47cfb21e542e --- /dev/null +++ b/structures_3d/KMADQUOCJBLXRP-UHFFFAOYSA-N.sdf @@ -0,0 +1,20 @@ + + RDKit 3D + + 8 6 0 0 0 0 0 0 0 0999 V2000 + -0.7123 -0.1775 1.0136 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2926 1.4465 1.0461 P 0 0 0 0 0 6 0 0 0 0 0 0 + -1.1302 0.3784 2.0421 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1812 0.0166 1.9061 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5566 -0.0060 1.0569 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5830 1.0345 2.6320 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4642 0.7048 2.3545 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Na 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 2 6 1 0 + 2 7 1 0 +M CHG 2 2 -1 8 1 +M END diff --git a/structures_3d/KMADQUOCJBLXRP-UHFFFAOYSA-N.xyz b/structures_3d/KMADQUOCJBLXRP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c40e14b932f4ac7abedfeac84cace2835d434b69 --- /dev/null +++ b/structures_3d/KMADQUOCJBLXRP-UHFFFAOYSA-N.xyz @@ -0,0 +1,10 @@ +8 + +F -0.712327 -0.177465 1.013591 +P -0.292562 1.446512 1.046071 +F -1.130155 0.378364 2.042134 +F -0.181235 0.016603 1.906137 +F 0.556619 -0.005996 1.056853 +F -0.583043 1.034488 2.631982 +F 0.464213 0.704814 2.354516 +Na -4.990559 0.713629 -2.431906 diff --git a/structures_3d/KMISVFTVBOPTAI-UHFFFAOYSA-N.pdb b/structures_3d/KMISVFTVBOPTAI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f24f7b90595c20271e4b35fee300b69bc124ac23 --- /dev/null +++ b/structures_3d/KMISVFTVBOPTAI-UHFFFAOYSA-N.pdb @@ -0,0 +1,10 @@ +HETATM 1 O1 UNL 1 -2.390 -0.853 0.142 1.00 0.00 O1- +HETATM 2 RE1 UNL 1 -1.039 0.119 1.047 1.00 0.00 RE +HETATM 3 O2 UNL 1 -1.667 1.589 1.641 1.00 0.00 O +HETATM 4 O3 UNL 1 -0.387 -0.781 2.324 1.00 0.00 O +HETATM 5 O4 UNL 1 0.178 0.537 -0.071 1.00 0.00 O +HETATM 6 NA1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 NA1+ +CONECT 1 2 +CONECT 2 3 3 4 4 +CONECT 2 5 5 +END diff --git a/structures_3d/KMISVFTVBOPTAI-UHFFFAOYSA-N.sdf b/structures_3d/KMISVFTVBOPTAI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..84f8c6e73b4245678394bd336022d4416d2d906d --- /dev/null +++ b/structures_3d/KMISVFTVBOPTAI-UHFFFAOYSA-N.sdf @@ -0,0 +1,16 @@ + + RDKit 3D + + 6 4 0 0 0 0 0 0 0 0999 V2000 + -2.3902 -0.8527 0.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0392 0.1192 1.0471 Re 0 0 0 0 0 7 0 0 0 0 0 0 + -1.6671 1.5892 1.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3870 -0.7807 2.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1776 0.5371 -0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Na 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 2 0 +M CHG 2 1 -1 6 1 +M END diff --git a/structures_3d/KMISVFTVBOPTAI-UHFFFAOYSA-N.xyz b/structures_3d/KMISVFTVBOPTAI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4ac1daf6009f0bbbf7896b0f4ddc09d05fcd1cf1 --- /dev/null +++ b/structures_3d/KMISVFTVBOPTAI-UHFFFAOYSA-N.xyz @@ -0,0 +1,8 @@ +6 + +O -2.390238 -0.852709 0.141886 +Re -1.039155 0.119189 1.047107 +O -1.667124 1.589198 1.640582 +O -0.386966 -0.780685 2.324025 +O 0.177619 0.537074 -0.070778 +Na -4.990559 0.713629 -2.431906 diff --git a/structures_3d/KMLGFOAKCYHXCQ-UHFFFAOYSA-N.pdb b/structures_3d/KMLGFOAKCYHXCQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fd291b408c08988364dae21fb0ca41f66c162461 --- /dev/null +++ b/structures_3d/KMLGFOAKCYHXCQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 -1.526 -2.336 -0.655 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.399 -1.624 0.685 1.00 0.00 C +HETATM 3 N1 UNL 1 -1.009 -0.211 0.519 1.00 0.00 N +HETATM 4 C3 UNL 1 -2.087 0.698 0.097 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.019 2.021 0.847 1.00 0.00 C +HETATM 6 C5 UNL 1 0.320 0.042 0.166 1.00 0.00 C +HETATM 7 C6 UNL 1 0.685 0.899 -0.884 1.00 0.00 C +HETATM 8 C7 UNL 1 2.027 1.137 -1.214 1.00 0.00 C +HETATM 9 C8 UNL 1 3.047 0.525 -0.488 1.00 0.00 C +HETATM 10 C9 UNL 1 2.716 -0.319 0.569 1.00 0.00 C +HETATM 11 C10 UNL 1 1.372 -0.550 0.888 1.00 0.00 C +HETATM 12 C11 UNL 1 4.420 0.767 -0.822 1.00 0.00 C +HETATM 13 N2 UNL 1 5.531 0.962 -1.093 1.00 0.00 N +HETATM 14 H1 UNL 1 -2.259 -1.841 -1.301 1.00 0.00 H +HETATM 15 H2 UNL 1 -0.570 -2.360 -1.188 1.00 0.00 H +HETATM 16 H3 UNL 1 -1.853 -3.370 -0.503 1.00 0.00 H +HETATM 17 H4 UNL 1 -0.700 -2.170 1.327 1.00 0.00 H +HETATM 18 H5 UNL 1 -2.362 -1.674 1.208 1.00 0.00 H +HETATM 19 H6 UNL 1 -2.089 0.851 -0.987 1.00 0.00 H +HETATM 20 H7 UNL 1 -3.061 0.248 0.331 1.00 0.00 H +HETATM 21 H8 UNL 1 -2.047 1.858 1.929 1.00 0.00 H +HETATM 22 H9 UNL 1 -1.105 2.577 0.617 1.00 0.00 H +HETATM 23 H10 UNL 1 -2.871 2.652 0.576 1.00 0.00 H +HETATM 24 H11 UNL 1 -0.069 1.393 -1.489 1.00 0.00 H +HETATM 25 H12 UNL 1 2.259 1.803 -2.043 1.00 0.00 H +HETATM 26 H13 UNL 1 3.493 -0.797 1.162 1.00 0.00 H +HETATM 27 H14 UNL 1 1.157 -1.182 1.746 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 17 18 +CONECT 3 4 6 +CONECT 4 5 19 20 +CONECT 5 21 22 23 +CONECT 6 7 11 11 +CONECT 7 8 8 24 +CONECT 8 9 25 +CONECT 9 10 10 12 +CONECT 10 11 26 +CONECT 11 27 +CONECT 12 13 13 13 +END diff --git a/structures_3d/KMLGFOAKCYHXCQ-UHFFFAOYSA-N.sdf b/structures_3d/KMLGFOAKCYHXCQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..61fcec3078c5275cc9a616e5cbcd488c6b67b353 --- /dev/null +++ b/structures_3d/KMLGFOAKCYHXCQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,59 @@ + + RDKit 3D + + 27 27 0 0 0 0 0 0 0 0999 V2000 + -1.5263 -2.3361 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3986 -1.6241 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0094 -0.2108 0.5193 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0874 0.6976 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0187 2.0212 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3195 0.0421 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6848 0.8986 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0268 1.1366 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0471 0.5253 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7165 -0.3187 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3717 -0.5497 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4196 0.7671 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5311 0.9624 -1.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2589 -1.8411 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5704 -2.3601 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8532 -3.3696 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7001 -2.1704 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3619 -1.6736 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0886 0.8515 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0612 0.2484 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0469 1.8576 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1049 2.5769 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8710 2.6523 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0690 1.3927 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2595 1.8026 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4932 -0.7968 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1566 -1.1819 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 9 12 1 0 + 12 13 3 0 + 11 6 2 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 2 18 1 0 + 4 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 5 23 1 0 + 7 24 1 0 + 8 25 1 0 + 10 26 1 0 + 11 27 1 0 +M END diff --git a/structures_3d/KMLGFOAKCYHXCQ-UHFFFAOYSA-N.xyz b/structures_3d/KMLGFOAKCYHXCQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a1c721ab9b11d62cbe05feba5c82dfd73f4aedcf --- /dev/null +++ b/structures_3d/KMLGFOAKCYHXCQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C -1.526334 -2.336149 -0.655148 +C -1.398643 -1.624060 0.685325 +N -1.009381 -0.210812 0.519326 +C -2.087438 0.697552 0.097166 +C -2.018686 2.021206 0.846727 +C 0.319502 0.042119 0.166394 +C 0.684783 0.898557 -0.884241 +C 2.026832 1.136610 -1.214370 +C 3.047143 0.525280 -0.488238 +C 2.716490 -0.318655 0.569253 +C 1.371721 -0.549681 0.887796 +C 4.419619 0.767119 -0.821573 +N 5.531138 0.962438 -1.093265 +H -2.258944 -1.841079 -1.300675 +H -0.570413 -2.360050 -1.188080 +H -1.853183 -3.369628 -0.502894 +H -0.700078 -2.170381 1.327407 +H -2.361868 -1.673636 1.208408 +H -2.088565 0.851480 -0.987416 +H -3.061177 0.248381 0.330576 +H -2.046874 1.857590 1.929318 +H -1.104939 2.576893 0.616870 +H -2.870955 2.652335 0.575560 +H -0.069012 1.392700 -1.489386 +H 2.259486 1.802608 -2.042941 +H 3.493163 -0.796815 1.162419 +H 1.156612 -1.181923 1.745682 diff --git a/structures_3d/KMPWYEUPVWOPIM-KODHJQJWSA-N.pdb b/structures_3d/KMPWYEUPVWOPIM-KODHJQJWSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6e04b7413faffd9bd215f131f5986d8312b8b3cb --- /dev/null +++ b/structures_3d/KMPWYEUPVWOPIM-KODHJQJWSA-N.pdb @@ -0,0 +1,66 @@ +HETATM 1 C1 UNL 1 1.628 0.416 -3.011 1.00 0.00 C +HETATM 2 C2 UNL 1 2.863 -0.295 -2.508 1.00 0.00 C +HETATM 3 C3 UNL 1 4.061 -0.225 -3.101 1.00 0.00 C +HETATM 4 C4 UNL 1 1.140 1.516 -2.038 1.00 0.00 C +HETATM 5 C5 UNL 1 0.616 0.898 -0.727 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.419 -0.207 -1.043 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.693 -0.199 -0.128 1.00 0.00 C +HETATM 8 O1 UNL 1 -2.192 1.110 0.143 1.00 0.00 O +HETATM 9 C8 UNL 1 -1.515 -1.028 1.142 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.872 -2.384 1.049 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.714 -3.202 2.148 1.00 0.00 C +HETATM 12 N1 UNL 1 -1.224 -2.778 3.324 1.00 0.00 N +HETATM 13 C11 UNL 1 -0.868 -1.489 3.436 1.00 0.00 C +HETATM 14 C12 UNL 1 -0.359 -1.079 4.660 1.00 0.00 C +HETATM 15 C13 UNL 1 0.044 0.235 4.891 1.00 0.00 C +HETATM 16 C14 UNL 1 -0.065 1.169 3.875 1.00 0.00 C +HETATM 17 C15 UNL 1 -0.575 0.780 2.635 1.00 0.00 C +HETATM 18 C16 UNL 1 -0.987 -0.552 2.378 1.00 0.00 C +HETATM 19 N2 UNL 1 -0.766 -0.191 -2.506 1.00 0.00 N +HETATM 20 C17 UNL 1 0.453 -0.563 -3.271 1.00 0.00 C +HETATM 21 C18 UNL 1 -1.182 1.168 -2.920 1.00 0.00 C +HETATM 22 C19 UNL 1 -0.070 2.203 -2.698 1.00 0.00 C +HETATM 23 H1 UNL 1 1.872 0.901 -3.967 1.00 0.00 H +HETATM 24 H2 UNL 1 2.763 -0.905 -1.612 1.00 0.00 H +HETATM 25 H3 UNL 1 4.224 0.365 -3.998 1.00 0.00 H +HETATM 26 H4 UNL 1 4.914 -0.761 -2.695 1.00 0.00 H +HETATM 27 H5 UNL 1 1.929 2.248 -1.833 1.00 0.00 H +HETATM 28 H6 UNL 1 0.187 1.704 -0.126 1.00 0.00 H +HETATM 29 H7 UNL 1 1.441 0.477 -0.142 1.00 0.00 H +HETATM 30 H8 UNL 1 0.069 -1.178 -0.871 1.00 0.00 H +HETATM 31 H9 UNL 1 -2.502 -0.680 -0.696 1.00 0.00 H +HETATM 32 H10 UNL 1 -2.884 1.006 0.819 1.00 0.00 H +HETATM 33 H11 UNL 1 -2.265 -2.804 0.127 1.00 0.00 H +HETATM 34 H12 UNL 1 -1.981 -4.254 2.108 1.00 0.00 H +HETATM 35 H13 UNL 1 -0.272 -1.810 5.461 1.00 0.00 H +HETATM 36 H14 UNL 1 0.439 0.521 5.863 1.00 0.00 H +HETATM 37 H15 UNL 1 0.242 2.198 4.039 1.00 0.00 H +HETATM 38 H16 UNL 1 -0.650 1.549 1.873 1.00 0.00 H +HETATM 39 H17 UNL 1 0.727 -1.600 -3.038 1.00 0.00 H +HETATM 40 H18 UNL 1 0.213 -0.568 -4.343 1.00 0.00 H +HETATM 41 H19 UNL 1 -2.094 1.469 -2.393 1.00 0.00 H +HETATM 42 H20 UNL 1 -1.463 1.153 -3.981 1.00 0.00 H +HETATM 43 H21 UNL 1 0.226 2.651 -3.655 1.00 0.00 H +HETATM 44 H22 UNL 1 -0.438 3.016 -2.061 1.00 0.00 H +CONECT 1 2 4 20 23 +CONECT 2 3 3 24 +CONECT 3 25 26 +CONECT 4 5 22 27 +CONECT 5 6 28 29 +CONECT 6 7 19 30 +CONECT 7 8 9 31 +CONECT 8 32 +CONECT 9 10 10 18 +CONECT 10 11 33 +CONECT 11 12 12 34 +CONECT 12 13 +CONECT 13 14 14 18 +CONECT 14 15 35 +CONECT 15 16 16 36 +CONECT 16 17 37 +CONECT 17 18 18 38 +CONECT 19 20 21 +CONECT 20 39 40 +CONECT 21 22 41 42 +CONECT 22 43 44 +END diff --git a/structures_3d/KMPWYEUPVWOPIM-KODHJQJWSA-N.sdf b/structures_3d/KMPWYEUPVWOPIM-KODHJQJWSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a7f668d7967f6d85f0ae9e202ca469710ea04f8f --- /dev/null +++ b/structures_3d/KMPWYEUPVWOPIM-KODHJQJWSA-N.sdf @@ -0,0 +1,96 @@ + + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + 1.6281 0.4160 -3.0109 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.8629 -0.2951 -2.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0615 -0.2250 -3.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1397 1.5158 -2.0379 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6159 0.8983 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4190 -0.2073 -1.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6927 -0.1992 -0.1283 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.1924 1.1099 0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5145 -1.0284 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8723 -2.3845 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7136 -3.2024 2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2238 -2.7776 3.3244 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8681 -1.4893 3.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3587 -1.0788 4.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0443 0.2354 4.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0653 1.1686 3.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5753 0.7802 2.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9874 -0.5517 2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7660 -0.1914 -2.5064 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4534 -0.5630 -3.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1821 1.1676 -2.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0695 2.2034 -2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8720 0.9012 -3.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7628 -0.9049 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2237 0.3652 -3.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9141 -0.7609 -2.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9289 2.2478 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1866 1.7043 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4412 0.4766 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0685 -1.1780 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5022 -0.6795 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8843 1.0059 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2650 -2.8044 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9809 -4.2544 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2722 -1.8095 5.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4390 0.5211 5.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2418 2.1983 4.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6501 1.5486 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7270 -1.6002 -3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2133 -0.5680 -4.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0939 1.4687 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4628 1.1533 -3.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2255 2.6511 -3.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4381 3.0164 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 6 19 1 0 + 19 20 1 6 + 19 21 1 0 + 21 22 1 0 + 20 1 1 0 + 22 4 1 0 + 18 9 1 0 + 18 13 1 0 + 1 23 1 6 + 2 24 1 0 + 3 25 1 0 + 3 26 1 0 + 4 27 1 1 + 5 28 1 0 + 5 29 1 0 + 6 30 1 6 + 7 31 1 6 + 8 32 1 0 + 10 33 1 0 + 11 34 1 0 + 14 35 1 0 + 15 36 1 0 + 16 37 1 0 + 17 38 1 0 + 20 39 1 0 + 20 40 1 0 + 21 41 1 0 + 21 42 1 0 + 22 43 1 0 + 22 44 1 0 +M END diff --git a/structures_3d/KMPWYEUPVWOPIM-KODHJQJWSA-N.xyz b/structures_3d/KMPWYEUPVWOPIM-KODHJQJWSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..34b05dc69ba1330de478127889a0a03d2297294a --- /dev/null +++ b/structures_3d/KMPWYEUPVWOPIM-KODHJQJWSA-N.xyz @@ -0,0 +1,46 @@ +44 + +C 1.628054 0.415967 -3.010866 +C 2.862866 -0.295150 -2.507621 +C 4.061472 -0.224966 -3.101253 +C 1.139683 1.515836 -2.037894 +C 0.615877 0.898335 -0.727146 +C -0.419029 -0.207291 -1.043017 +C -1.692723 -0.199196 -0.128326 +O -2.192442 1.109912 0.142830 +C -1.514532 -1.028378 1.142453 +C -1.872279 -2.384463 1.049159 +C -1.713555 -3.202386 2.147572 +N -1.223783 -2.777640 3.324404 +C -0.868092 -1.489321 3.435521 +C -0.358654 -1.078797 4.659791 +C 0.044338 0.235428 4.891451 +C -0.065307 1.168581 3.874620 +C -0.575316 0.780155 2.634736 +C -0.987362 -0.551687 2.377698 +N -0.766017 -0.191439 -2.506433 +C 0.453359 -0.562985 -3.271224 +C -1.182082 1.167616 -2.920090 +C -0.069549 2.203402 -2.698390 +H 1.871988 0.901181 -3.966946 +H 2.762843 -0.904939 -1.611553 +H 4.223749 0.365166 -3.997886 +H 4.914063 -0.760853 -2.694688 +H 1.928917 2.247832 -1.832989 +H 0.186593 1.704271 -0.126015 +H 1.441210 0.476592 -0.142283 +H 0.068535 -1.177970 -0.870639 +H -2.502220 -0.679550 -0.695604 +H -2.884291 1.005934 0.819289 +H -2.264976 -2.804412 0.127082 +H -1.980878 -4.254441 2.108220 +H -0.272164 -1.809506 5.461248 +H 0.439022 0.521079 5.862536 +H 0.241825 2.198271 4.039270 +H -0.650122 1.548556 1.872564 +H 0.727006 -1.600190 -3.037748 +H 0.213293 -0.568030 -4.342864 +H -2.093892 1.468656 -2.393062 +H -1.462830 1.153295 -3.981060 +H 0.225540 2.651104 -3.654870 +H -0.438136 3.016426 -2.061500 diff --git a/structures_3d/KMPWYEUPVWOPIM-QAMTZSDWSA-N.pdb b/structures_3d/KMPWYEUPVWOPIM-QAMTZSDWSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7b55c1f1bb5c1211d8842493b6cb719c3151ff50 --- /dev/null +++ b/structures_3d/KMPWYEUPVWOPIM-QAMTZSDWSA-N.pdb @@ -0,0 +1,66 @@ +HETATM 1 C1 UNL 1 2.856 0.840 0.374 1.00 0.00 C +HETATM 2 C2 UNL 1 3.024 2.332 0.166 1.00 0.00 C +HETATM 3 C3 UNL 1 2.202 3.322 0.540 1.00 0.00 C +HETATM 4 C4 UNL 1 3.187 0.046 -0.918 1.00 0.00 C +HETATM 5 C5 UNL 1 1.982 0.136 -1.874 1.00 0.00 C +HETATM 6 C6 UNL 1 0.775 -0.618 -1.254 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.574 0.112 -1.558 1.00 0.00 C +HETATM 8 O1 UNL 1 -0.706 0.281 -2.981 1.00 0.00 O +HETATM 9 C8 UNL 1 -1.804 -0.631 -1.056 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.122 -1.859 -1.658 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.234 -2.551 -1.228 1.00 0.00 C +HETATM 12 N1 UNL 1 -4.053 -2.114 -0.254 1.00 0.00 N +HETATM 13 C11 UNL 1 -3.763 -0.946 0.339 1.00 0.00 C +HETATM 14 C12 UNL 1 -4.617 -0.516 1.345 1.00 0.00 C +HETATM 15 C13 UNL 1 -4.415 0.685 2.026 1.00 0.00 C +HETATM 16 C14 UNL 1 -3.331 1.481 1.694 1.00 0.00 C +HETATM 17 C15 UNL 1 -2.457 1.072 0.686 1.00 0.00 C +HETATM 18 C16 UNL 1 -2.648 -0.146 -0.016 1.00 0.00 C +HETATM 19 N2 UNL 1 1.033 -0.901 0.193 1.00 0.00 N +HETATM 20 C17 UNL 1 1.473 0.342 0.880 1.00 0.00 C +HETATM 21 C18 UNL 1 2.130 -1.892 0.279 1.00 0.00 C +HETATM 22 C19 UNL 1 3.360 -1.432 -0.521 1.00 0.00 C +HETATM 23 H1 UNL 1 3.608 0.564 1.129 1.00 0.00 H +HETATM 24 H2 UNL 1 3.951 2.622 -0.330 1.00 0.00 H +HETATM 25 H3 UNL 1 2.464 4.356 0.331 1.00 0.00 H +HETATM 26 H4 UNL 1 1.271 3.157 1.069 1.00 0.00 H +HETATM 27 H5 UNL 1 4.096 0.418 -1.405 1.00 0.00 H +HETATM 28 H6 UNL 1 2.239 -0.321 -2.837 1.00 0.00 H +HETATM 29 H7 UNL 1 1.741 1.187 -2.073 1.00 0.00 H +HETATM 30 H8 UNL 1 0.716 -1.587 -1.772 1.00 0.00 H +HETATM 31 H9 UNL 1 -0.531 1.128 -1.163 1.00 0.00 H +HETATM 32 H10 UNL 1 -1.640 0.499 -3.151 1.00 0.00 H +HETATM 33 H11 UNL 1 -1.509 -2.270 -2.454 1.00 0.00 H +HETATM 34 H12 UNL 1 -3.506 -3.505 -1.670 1.00 0.00 H +HETATM 35 H13 UNL 1 -5.469 -1.139 1.609 1.00 0.00 H +HETATM 36 H14 UNL 1 -5.103 0.988 2.809 1.00 0.00 H +HETATM 37 H15 UNL 1 -3.160 2.418 2.219 1.00 0.00 H +HETATM 38 H16 UNL 1 -1.621 1.727 0.464 1.00 0.00 H +HETATM 39 H17 UNL 1 1.534 0.150 1.959 1.00 0.00 H +HETATM 40 H18 UNL 1 0.690 1.096 0.771 1.00 0.00 H +HETATM 41 H19 UNL 1 1.786 -2.865 -0.092 1.00 0.00 H +HETATM 42 H20 UNL 1 2.400 -2.057 1.330 1.00 0.00 H +HETATM 43 H21 UNL 1 4.266 -1.561 0.084 1.00 0.00 H +HETATM 44 H22 UNL 1 3.479 -2.048 -1.420 1.00 0.00 H +CONECT 1 2 4 20 23 +CONECT 2 3 3 24 +CONECT 3 25 26 +CONECT 4 5 22 27 +CONECT 5 6 28 29 +CONECT 6 7 19 30 +CONECT 7 8 9 31 +CONECT 8 32 +CONECT 9 10 10 18 +CONECT 10 11 33 +CONECT 11 12 12 34 +CONECT 12 13 +CONECT 13 14 14 18 +CONECT 14 15 35 +CONECT 15 16 16 36 +CONECT 16 17 37 +CONECT 17 18 18 38 +CONECT 19 20 21 +CONECT 20 39 40 +CONECT 21 22 41 42 +CONECT 22 43 44 +END diff --git a/structures_3d/KMPWYEUPVWOPIM-QAMTZSDWSA-N.sdf b/structures_3d/KMPWYEUPVWOPIM-QAMTZSDWSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dc314694e1e7aaf99181d686b6852497cae07476 --- /dev/null +++ b/structures_3d/KMPWYEUPVWOPIM-QAMTZSDWSA-N.sdf @@ -0,0 +1,96 @@ + + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + 2.8564 0.8399 0.3741 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0239 2.3319 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2023 3.3217 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1875 0.0461 -0.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9815 0.1364 -1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7749 -0.6179 -1.2540 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5739 0.1120 -1.5585 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7063 0.2813 -2.9815 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8042 -0.6305 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1219 -1.8586 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2339 -2.5509 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0526 -2.1144 -0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7632 -0.9459 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6168 -0.5157 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4148 0.6847 2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3310 1.4812 1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4573 1.0722 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6476 -0.1458 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0331 -0.9009 0.1934 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4725 0.3420 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1303 -1.8916 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3603 -1.4320 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6076 0.5639 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9506 2.6224 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4641 4.3558 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2710 3.1566 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0960 0.4176 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2388 -0.3213 -2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7407 1.1871 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7165 -1.5867 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5306 1.1278 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6398 0.4989 -3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5093 -2.2699 -2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5064 -3.5045 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4685 -1.1391 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1033 0.9877 2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1603 2.4179 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6211 1.7269 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5341 0.1499 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6898 1.0956 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7863 -2.8650 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4003 -2.0567 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2657 -1.5613 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4787 -2.0485 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 6 19 1 0 + 19 20 1 1 + 19 21 1 0 + 21 22 1 0 + 20 1 1 0 + 22 4 1 0 + 18 9 1 0 + 18 13 1 0 + 1 23 1 1 + 2 24 1 0 + 3 25 1 0 + 3 26 1 0 + 4 27 1 6 + 5 28 1 0 + 5 29 1 0 + 6 30 1 6 + 7 31 1 1 + 8 32 1 0 + 10 33 1 0 + 11 34 1 0 + 14 35 1 0 + 15 36 1 0 + 16 37 1 0 + 17 38 1 0 + 20 39 1 0 + 20 40 1 0 + 21 41 1 0 + 21 42 1 0 + 22 43 1 0 + 22 44 1 0 +M END diff --git a/structures_3d/KMPWYEUPVWOPIM-QAMTZSDWSA-N.xyz b/structures_3d/KMPWYEUPVWOPIM-QAMTZSDWSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..eedf3985d20b7ecec2c21b66e215924223a5efe0 --- /dev/null +++ b/structures_3d/KMPWYEUPVWOPIM-QAMTZSDWSA-N.xyz @@ -0,0 +1,46 @@ +44 + +C 2.856432 0.839921 0.374100 +C 3.023862 2.331906 0.166496 +C 2.202323 3.321738 0.540092 +C 3.187479 0.046124 -0.918392 +C 1.981548 0.136398 -1.873916 +C 0.774937 -0.617918 -1.253992 +C -0.573891 0.111958 -1.558469 +O -0.706261 0.281288 -2.981492 +C -1.804246 -0.630542 -1.055888 +C -2.121949 -1.858647 -1.657635 +C -3.233936 -2.550861 -1.227509 +N -4.052553 -2.114448 -0.253996 +C -3.763173 -0.945946 0.338543 +C -4.616796 -0.515695 1.345037 +C -4.414818 0.684661 2.025528 +C -3.331010 1.481167 1.694499 +C -2.457344 1.072182 0.685743 +C -2.647610 -0.145809 -0.016023 +N 1.033056 -0.900893 0.193415 +C 1.472512 0.341977 0.879557 +C 2.130298 -1.891571 0.278858 +C 3.360300 -1.431986 -0.520592 +H 3.607609 0.563851 1.128679 +H 3.950570 2.622399 -0.330246 +H 2.464127 4.355803 0.330972 +H 1.271011 3.156621 1.068580 +H 4.095962 0.417580 -1.405477 +H 2.238779 -0.321320 -2.837224 +H 1.740669 1.187081 -2.073002 +H 0.716483 -1.586727 -1.772250 +H -0.530603 1.127817 -1.162644 +H -1.639769 0.498931 -3.151274 +H -1.509265 -2.269899 -2.454233 +H -3.506369 -3.504523 -1.669915 +H -5.468520 -1.139076 1.608633 +H -5.103346 0.987683 2.809416 +H -3.160288 2.417898 2.218620 +H -1.621053 1.726864 0.464472 +H 1.534066 0.149872 1.958799 +H 0.689761 1.095631 0.770934 +H 1.786284 -2.865046 -0.091752 +H 2.400297 -2.056651 1.329679 +H 4.265730 -1.561346 0.083700 +H 3.478705 -2.048452 -1.419951 diff --git a/structures_3d/KMSKQZKKOZQFFG-HSUXVGOQSA-N.pdb b/structures_3d/KMSKQZKKOZQFFG-HSUXVGOQSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a7caef97cb1078ea3b75b9537cac21c9028db589 --- /dev/null +++ b/structures_3d/KMSKQZKKOZQFFG-HSUXVGOQSA-N.pdb @@ -0,0 +1,123 @@ +HETATM 1 C1 UNL 1 1.562 -1.462 -0.442 1.00 0.00 C +HETATM 2 C2 UNL 1 1.539 0.064 -0.527 1.00 0.00 C +HETATM 3 C3 UNL 1 2.910 0.776 -0.529 1.00 0.00 C +HETATM 4 C4 UNL 1 3.401 1.140 0.902 1.00 0.00 C +HETATM 5 C5 UNL 1 2.584 0.439 1.979 1.00 0.00 C +HETATM 6 C6 UNL 1 1.075 0.589 1.792 1.00 0.00 C +HETATM 7 O1 UNL 1 0.659 0.649 0.430 1.00 0.00 O +HETATM 8 O2 UNL 1 0.456 -0.504 2.480 1.00 0.00 O +HETATM 9 C7 UNL 1 -0.885 -0.234 2.900 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.208 -1.201 4.047 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.205 -2.680 3.618 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.353 -2.927 2.102 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.108 -1.825 1.390 1.00 0.00 C +HETATM 14 C12 UNL 1 -1.870 -0.493 1.780 1.00 0.00 C +HETATM 15 C13 UNL 1 -2.534 0.547 1.118 1.00 0.00 C +HETATM 16 C14 UNL 1 -3.419 0.280 0.056 1.00 0.00 C +HETATM 17 C15 UNL 1 -3.640 -1.038 -0.336 1.00 0.00 C +HETATM 18 C16 UNL 1 -2.975 -2.086 0.323 1.00 0.00 C +HETATM 19 O3 UNL 1 -3.135 -3.396 -0.047 1.00 0.00 O +HETATM 20 C17 UNL 1 -4.580 -1.326 -1.433 1.00 0.00 C +HETATM 21 O4 UNL 1 -4.724 -2.484 -1.820 1.00 0.00 O +HETATM 22 C18 UNL 1 -5.351 -0.234 -2.051 1.00 0.00 C +HETATM 23 C19 UNL 1 -5.132 1.097 -1.684 1.00 0.00 C +HETATM 24 C20 UNL 1 -4.100 1.388 -0.652 1.00 0.00 C +HETATM 25 O5 UNL 1 -3.770 2.532 -0.357 1.00 0.00 O +HETATM 26 C21 UNL 1 -5.894 2.116 -2.298 1.00 0.00 C +HETATM 27 C22 UNL 1 -6.854 1.771 -3.261 1.00 0.00 C +HETATM 28 C23 UNL 1 -7.065 0.438 -3.615 1.00 0.00 C +HETATM 29 C24 UNL 1 -6.313 -0.563 -3.014 1.00 0.00 C +HETATM 30 O6 UNL 1 -5.645 3.410 -1.926 1.00 0.00 O +HETATM 31 C25 UNL 1 -6.503 4.434 -2.407 1.00 0.00 C +HETATM 32 O7 UNL 1 -2.296 1.824 1.561 1.00 0.00 O +HETATM 33 C26 UNL 1 0.016 -3.478 4.117 1.00 0.00 C +HETATM 34 O8 UNL 1 -0.133 -4.615 4.591 1.00 0.00 O +HETATM 35 C27 UNL 1 1.418 -2.908 3.933 1.00 0.00 C +HETATM 36 O9 UNL 1 2.400 -3.753 4.526 1.00 0.00 O +HETATM 37 O10 UNL 1 -2.349 -3.276 4.281 1.00 0.00 O +HETATM 38 N1 UNL 1 3.382 2.598 1.147 1.00 0.00 N +HETATM 39 O11 UNL 1 3.873 -0.029 -1.218 1.00 0.00 O +HETATM 40 C28 UNL 1 4.825 0.729 -1.965 1.00 0.00 C +HETATM 41 C29 UNL 1 5.783 -0.269 -2.622 1.00 0.00 C +HETATM 42 C30 UNL 1 7.123 0.357 -2.999 1.00 0.00 C +HETATM 43 C31 UNL 1 6.998 1.865 -3.154 1.00 0.00 C +HETATM 44 C32 UNL 1 6.409 2.500 -1.894 1.00 0.00 C +HETATM 45 O12 UNL 1 5.564 1.623 -1.144 1.00 0.00 O +HETATM 46 H1 UNL 1 0.540 -1.853 -0.416 1.00 0.00 H +HETATM 47 H2 UNL 1 2.066 -1.898 -1.311 1.00 0.00 H +HETATM 48 H3 UNL 1 2.065 -1.832 0.452 1.00 0.00 H +HETATM 49 H4 UNL 1 1.084 0.279 -1.503 1.00 0.00 H +HETATM 50 H5 UNL 1 2.764 1.708 -1.094 1.00 0.00 H +HETATM 51 H6 UNL 1 4.442 0.820 1.031 1.00 0.00 H +HETATM 52 H7 UNL 1 2.862 0.791 2.983 1.00 0.00 H +HETATM 53 H8 UNL 1 2.863 -0.621 1.994 1.00 0.00 H +HETATM 54 H9 UNL 1 0.771 1.534 2.257 1.00 0.00 H +HETATM 55 H10 UNL 1 -0.962 0.781 3.303 1.00 0.00 H +HETATM 56 H11 UNL 1 -0.500 -1.044 4.868 1.00 0.00 H +HETATM 57 H12 UNL 1 -2.194 -0.937 4.453 1.00 0.00 H +HETATM 58 H13 UNL 1 -0.372 -3.002 1.620 1.00 0.00 H +HETATM 59 H14 UNL 1 -1.850 -3.892 1.947 1.00 0.00 H +HETATM 60 H15 UNL 1 -3.737 -3.439 -0.824 1.00 0.00 H +HETATM 61 H16 UNL 1 -7.459 2.521 -3.764 1.00 0.00 H +HETATM 62 H17 UNL 1 -7.815 0.183 -4.361 1.00 0.00 H +HETATM 63 H18 UNL 1 -6.483 -1.602 -3.295 1.00 0.00 H +HETATM 64 H19 UNL 1 -6.423 4.539 -3.495 1.00 0.00 H +HETATM 65 H20 UNL 1 -6.176 5.381 -1.961 1.00 0.00 H +HETATM 66 H21 UNL 1 -7.540 4.259 -2.098 1.00 0.00 H +HETATM 67 H22 UNL 1 -2.728 2.448 0.933 1.00 0.00 H +HETATM 68 H23 UNL 1 1.642 -2.831 2.868 1.00 0.00 H +HETATM 69 H24 UNL 1 1.500 -1.933 4.413 1.00 0.00 H +HETATM 70 H25 UNL 1 2.014 -4.652 4.542 1.00 0.00 H +HETATM 71 H26 UNL 1 -2.164 -4.236 4.351 1.00 0.00 H +HETATM 72 H27 UNL 1 4.094 3.019 0.545 1.00 0.00 H +HETATM 73 H28 UNL 1 2.491 2.993 0.845 1.00 0.00 H +HETATM 74 H29 UNL 1 4.286 1.295 -2.736 1.00 0.00 H +HETATM 75 H30 UNL 1 5.295 -0.694 -3.507 1.00 0.00 H +HETATM 76 H31 UNL 1 5.967 -1.122 -1.956 1.00 0.00 H +HETATM 77 H32 UNL 1 7.855 0.139 -2.211 1.00 0.00 H +HETATM 78 H33 UNL 1 7.507 -0.096 -3.920 1.00 0.00 H +HETATM 79 H34 UNL 1 7.966 2.322 -3.390 1.00 0.00 H +HETATM 80 H35 UNL 1 6.338 2.078 -4.005 1.00 0.00 H +HETATM 81 H36 UNL 1 7.216 2.809 -1.224 1.00 0.00 H +HETATM 82 H37 UNL 1 5.842 3.402 -2.151 1.00 0.00 H +CONECT 1 2 46 47 48 +CONECT 2 3 7 49 +CONECT 3 4 39 50 +CONECT 4 5 38 51 +CONECT 5 6 52 53 +CONECT 6 7 8 54 +CONECT 8 9 +CONECT 9 10 14 55 +CONECT 10 11 56 57 +CONECT 11 12 33 37 +CONECT 12 13 58 59 +CONECT 13 14 14 18 +CONECT 14 15 +CONECT 15 16 16 32 +CONECT 16 17 24 +CONECT 17 18 18 20 +CONECT 18 19 +CONECT 19 60 +CONECT 20 21 21 22 +CONECT 22 23 29 29 +CONECT 23 24 26 26 +CONECT 24 25 25 +CONECT 26 27 30 +CONECT 27 28 28 61 +CONECT 28 29 62 +CONECT 29 63 +CONECT 30 31 +CONECT 31 64 65 66 +CONECT 32 67 +CONECT 33 34 34 35 +CONECT 35 36 68 69 +CONECT 36 70 +CONECT 37 71 +CONECT 38 72 73 +CONECT 39 40 +CONECT 40 41 45 74 +CONECT 41 42 75 76 +CONECT 42 43 77 78 +CONECT 43 44 79 80 +CONECT 44 45 81 82 +END diff --git a/structures_3d/KMSKQZKKOZQFFG-HSUXVGOQSA-N.sdf b/structures_3d/KMSKQZKKOZQFFG-HSUXVGOQSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f8630ffc9250721828591c5c61ac3b27629ecaf1 --- /dev/null +++ b/structures_3d/KMSKQZKKOZQFFG-HSUXVGOQSA-N.sdf @@ -0,0 +1,174 @@ + + RDKit 3D + + 82 87 0 0 0 0 0 0 0 0999 V2000 + 1.5616 -1.4624 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5388 0.0638 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9101 0.7759 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4010 1.1403 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5842 0.4393 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0752 0.5887 1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6590 0.6485 0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4564 -0.5043 2.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8848 -0.2344 2.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2084 -1.2011 4.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2055 -2.6795 3.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3530 -2.9270 2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1082 -1.8252 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8698 -0.4927 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5344 0.5473 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4194 0.2804 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6398 -1.0383 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9748 -2.0864 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1347 -3.3962 -0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5799 -1.3263 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7241 -2.4839 -1.8204 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3507 -0.2339 -2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1317 1.0975 -1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1003 1.3880 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7698 2.5324 -0.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8941 2.1162 -2.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8545 1.7708 -3.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0653 0.4383 -3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3132 -0.5634 -3.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6453 3.4104 -1.9264 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5033 4.4339 -2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2956 1.8236 1.5606 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0164 -3.4778 4.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1329 -4.6148 4.5908 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4182 -2.9078 3.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3999 -3.7526 4.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3493 -3.2762 4.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3816 2.5981 1.1474 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8727 -0.0293 -1.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8255 0.7288 -1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7827 -0.2691 -2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1231 0.3573 -2.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9978 1.8652 -3.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4087 2.4996 -1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5644 1.6230 -1.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5396 -1.8532 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0658 -1.8979 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0645 -1.8322 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0840 0.2791 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7640 1.7082 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4422 0.8202 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8622 0.7912 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8632 -0.6214 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7705 1.5338 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9622 0.7813 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5001 -1.0443 4.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1941 -0.9365 4.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3719 -3.0021 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8503 -3.8924 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7374 -3.4385 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4590 2.5208 -3.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8147 0.1832 -4.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4826 -1.6020 -3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4234 4.5393 -3.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1763 5.3807 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5398 4.2586 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7278 2.4480 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6420 -2.8310 2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4996 -1.9325 4.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0145 -4.6524 4.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1644 -4.2364 4.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0939 3.0190 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4906 2.9926 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2857 1.2945 -2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2952 -0.6943 -3.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9671 -1.1219 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8551 0.1392 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5072 -0.0961 -3.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9662 2.3217 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3380 2.0784 -4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2163 2.8086 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8422 3.4018 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 17 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 23 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 26 30 1 0 + 30 31 1 0 + 15 32 1 0 + 11 33 1 0 + 33 34 2 0 + 33 35 1 0 + 35 36 1 0 + 11 37 1 0 + 4 38 1 0 + 3 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 7 2 1 0 + 14 9 1 0 + 18 13 1 0 + 24 16 1 0 + 29 22 2 0 + 45 40 1 0 + 1 46 1 0 + 1 47 1 0 + 1 48 1 0 + 2 49 1 0 + 3 50 1 0 + 4 51 1 0 + 5 52 1 0 + 5 53 1 0 + 6 54 1 0 + 9 55 1 0 + 10 56 1 0 + 10 57 1 0 + 12 58 1 0 + 12 59 1 0 + 19 60 1 0 + 27 61 1 0 + 28 62 1 0 + 29 63 1 0 + 31 64 1 0 + 31 65 1 0 + 31 66 1 0 + 32 67 1 0 + 35 68 1 0 + 35 69 1 0 + 36 70 1 0 + 37 71 1 0 + 38 72 1 0 + 38 73 1 0 + 40 74 1 0 + 41 75 1 0 + 41 76 1 0 + 42 77 1 0 + 42 78 1 0 + 43 79 1 0 + 43 80 1 0 + 44 81 1 0 + 44 82 1 0 +M END diff --git a/structures_3d/KMSKQZKKOZQFFG-HSUXVGOQSA-N.xyz b/structures_3d/KMSKQZKKOZQFFG-HSUXVGOQSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..726bc421708d458cf65bc79f2a27ab28f557487a --- /dev/null +++ b/structures_3d/KMSKQZKKOZQFFG-HSUXVGOQSA-N.xyz @@ -0,0 +1,84 @@ +82 + +C 1.561551 -1.462387 -0.442260 +C 1.538804 0.063814 -0.526893 +C 2.910054 0.775939 -0.528815 +C 3.400976 1.140308 0.902168 +C 2.584229 0.439350 1.978741 +C 1.075159 0.588709 1.791784 +O 0.658971 0.648541 0.430036 +O 0.456438 -0.504295 2.479658 +C -0.884751 -0.234385 2.900175 +C -1.208360 -1.201080 4.046950 +C -1.205457 -2.679538 3.617672 +C -1.352996 -2.926954 2.101945 +C -2.108239 -1.825150 1.390254 +C -1.869834 -0.492745 1.779736 +C -2.534420 0.547333 1.117984 +C -3.419408 0.280380 0.055549 +C -3.639779 -1.038318 -0.335847 +C -2.974815 -2.086393 0.323271 +O -3.134658 -3.396227 -0.047392 +C -4.579876 -1.326318 -1.433320 +O -4.724118 -2.483879 -1.820357 +C -5.350707 -0.233871 -2.051139 +C -5.131747 1.097454 -1.684364 +C -4.100324 1.388009 -0.652416 +O -3.769784 2.532413 -0.356859 +C -5.894131 2.116248 -2.298084 +C -6.854472 1.770796 -3.261393 +C -7.065340 0.438321 -3.614812 +C -6.313208 -0.563417 -3.013608 +O -5.645279 3.410383 -1.926375 +C -6.503264 4.433884 -2.406864 +O -2.295589 1.823624 1.560574 +C 0.016442 -3.477805 4.116728 +O -0.132872 -4.614758 4.590814 +C 1.418189 -2.907844 3.932756 +O 2.399941 -3.752624 4.526024 +O -2.349263 -3.276189 4.281281 +N 3.381562 2.598101 1.147395 +O 3.872695 -0.029265 -1.217745 +C 4.825478 0.728809 -1.965361 +C 5.782720 -0.269073 -2.622491 +C 7.123129 0.357292 -2.999444 +C 6.997805 1.865167 -3.153551 +C 6.408729 2.499603 -1.894480 +O 5.564369 1.622997 -1.144330 +H 0.539579 -1.853155 -0.415866 +H 2.065829 -1.897898 -1.311117 +H 2.064513 -1.832154 0.452465 +H 1.083972 0.279062 -1.502922 +H 2.764043 1.708152 -1.094043 +H 4.442187 0.820152 1.030596 +H 2.862170 0.791210 2.982768 +H 2.863190 -0.621389 1.993752 +H 0.770547 1.533792 2.256618 +H -0.962241 0.781297 3.303152 +H -0.500146 -1.044269 4.868265 +H -2.194085 -0.936542 4.453373 +H -0.371881 -3.002089 1.619740 +H -1.850273 -3.892378 1.947438 +H -3.737397 -3.438502 -0.823754 +H -7.459030 2.520807 -3.763720 +H -7.814741 0.183221 -4.361296 +H -6.482625 -1.602009 -3.294966 +H -6.423364 4.539255 -3.495011 +H -6.176294 5.380718 -1.960776 +H -7.539808 4.258573 -2.097579 +H -2.727791 2.447973 0.932625 +H 1.642049 -2.830991 2.867629 +H 1.499555 -1.932535 4.412660 +H 2.014454 -4.652381 4.541672 +H -2.164374 -4.236378 4.350857 +H 4.093876 3.018990 0.544973 +H 2.490551 2.992598 0.844861 +H 4.285737 1.294505 -2.736297 +H 5.295183 -0.694304 -3.507238 +H 5.967115 -1.121915 -1.956052 +H 7.855097 0.139170 -2.211262 +H 7.507156 -0.096120 -3.919756 +H 7.966152 2.321723 -3.390432 +H 6.337987 2.078401 -4.005219 +H 7.216319 2.808625 -1.224078 +H 5.842235 3.401828 -2.151397 diff --git a/structures_3d/KNEZENUHQTXVRP-UHFFFAOYSA-L.pdb b/structures_3d/KNEZENUHQTXVRP-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4f605b2a949dc033d9e37d199538c7fdcfc21495 --- /dev/null +++ b/structures_3d/KNEZENUHQTXVRP-UHFFFAOYSA-L.pdb @@ -0,0 +1,143 @@ +HETATM 1 O1 UNL 1 -13.181 0.180 0.058 1.00 0.00 O +HETATM 2 C1 UNL 1 -12.342 -0.580 -0.801 1.00 0.00 C +HETATM 3 C2 UNL 1 -10.920 -0.576 -0.218 1.00 0.00 C +HETATM 4 N1 UNL 1 -9.896 -1.446 -0.977 1.00 0.00 N1+ +HETATM 5 C3 UNL 1 -8.471 -1.197 -0.410 1.00 0.00 C +HETATM 6 C4 UNL 1 -8.319 -1.562 1.073 1.00 0.00 C +HETATM 7 C5 UNL 1 -6.869 -1.406 1.551 1.00 0.00 C +HETATM 8 C6 UNL 1 -6.436 0.059 1.695 1.00 0.00 C +HETATM 9 N2 UNL 1 -5.031 0.244 1.356 1.00 0.00 N +HETATM 10 C7 UNL 1 -4.703 0.317 0.006 1.00 0.00 C +HETATM 11 O2 UNL 1 -5.534 0.167 -0.890 1.00 0.00 O +HETATM 12 C8 UNL 1 -3.278 0.554 -0.323 1.00 0.00 C +HETATM 13 C9 UNL 1 -2.918 0.731 -1.653 1.00 0.00 C +HETATM 14 C10 UNL 1 -1.585 0.972 -1.981 1.00 0.00 C +HETATM 15 C11 UNL 1 -0.558 1.048 -1.008 1.00 0.00 C +HETATM 16 C12 UNL 1 -0.935 0.857 0.348 1.00 0.00 C +HETATM 17 C13 UNL 1 -2.309 0.608 0.682 1.00 0.00 C +HETATM 18 C14 UNL 1 -2.681 0.414 2.013 1.00 0.00 C +HETATM 19 C15 UNL 1 -4.095 0.166 2.381 1.00 0.00 C +HETATM 20 O3 UNL 1 -4.385 -0.108 3.541 1.00 0.00 O +HETATM 21 C16 UNL 1 -1.728 0.457 3.022 1.00 0.00 C +HETATM 22 C17 UNL 1 -0.395 0.705 2.704 1.00 0.00 C +HETATM 23 C18 UNL 1 0.046 0.917 1.375 1.00 0.00 C +HETATM 24 C19 UNL 1 1.416 1.188 1.044 1.00 0.00 C +HETATM 25 C20 UNL 1 1.791 1.388 -0.311 1.00 0.00 C +HETATM 26 C21 UNL 1 0.813 1.311 -1.340 1.00 0.00 C +HETATM 27 C22 UNL 1 1.258 1.510 -2.670 1.00 0.00 C +HETATM 28 C23 UNL 1 2.586 1.785 -2.985 1.00 0.00 C +HETATM 29 C24 UNL 1 3.531 1.874 -1.971 1.00 0.00 C +HETATM 30 C25 UNL 1 3.158 1.675 -0.641 1.00 0.00 C +HETATM 31 C26 UNL 1 4.122 1.755 0.365 1.00 0.00 C +HETATM 32 C27 UNL 1 3.767 1.554 1.692 1.00 0.00 C +HETATM 33 C28 UNL 1 2.441 1.277 2.018 1.00 0.00 C +HETATM 34 C29 UNL 1 5.536 2.062 0.041 1.00 0.00 C +HETATM 35 O4 UNL 1 6.397 1.961 0.913 1.00 0.00 O +HETATM 36 N3 UNL 1 5.822 2.392 -1.275 1.00 0.00 N +HETATM 37 C30 UNL 1 4.930 2.206 -2.327 1.00 0.00 C +HETATM 38 O5 UNL 1 5.256 2.280 -3.507 1.00 0.00 O +HETATM 39 C31 UNL 1 7.146 2.916 -1.599 1.00 0.00 C +HETATM 40 C32 UNL 1 8.145 1.873 -2.117 1.00 0.00 C +HETATM 41 C33 UNL 1 8.866 1.077 -1.020 1.00 0.00 C +HETATM 42 C34 UNL 1 8.206 -0.275 -0.741 1.00 0.00 C +HETATM 43 N4 UNL 1 8.877 -1.071 0.408 1.00 0.00 N1+ +HETATM 44 C35 UNL 1 10.390 -1.265 0.115 1.00 0.00 C +HETATM 45 C36 UNL 1 11.124 -2.262 1.030 1.00 0.00 C +HETATM 46 O6 UNL 1 11.081 -1.847 2.388 1.00 0.00 O +HETATM 47 C37 UNL 1 8.667 -0.335 1.737 1.00 0.00 C +HETATM 48 C38 UNL 1 8.165 -2.418 0.500 1.00 0.00 C +HETATM 49 C39 UNL 1 -9.844 -1.040 -2.456 1.00 0.00 C +HETATM 50 C40 UNL 1 -10.258 -2.924 -0.889 1.00 0.00 C +HETATM 51 H1 UNL 1 -14.084 0.179 -0.313 1.00 0.00 H +HETATM 52 H2 UNL 1 -12.369 -0.119 -1.792 1.00 0.00 H +HETATM 53 H3 UNL 1 -12.749 -1.593 -0.861 1.00 0.00 H +HETATM 54 H4 UNL 1 -10.956 -0.936 0.815 1.00 0.00 H +HETATM 55 H5 UNL 1 -10.528 0.448 -0.198 1.00 0.00 H +HETATM 56 H6 UNL 1 -7.783 -1.795 -1.020 1.00 0.00 H +HETATM 57 H7 UNL 1 -8.256 -0.137 -0.582 1.00 0.00 H +HETATM 58 H8 UNL 1 -8.608 -2.605 1.235 1.00 0.00 H +HETATM 59 H9 UNL 1 -8.967 -0.943 1.702 1.00 0.00 H +HETATM 60 H10 UNL 1 -6.209 -1.953 0.866 1.00 0.00 H +HETATM 61 H11 UNL 1 -6.761 -1.896 2.527 1.00 0.00 H +HETATM 62 H12 UNL 1 -6.624 0.397 2.721 1.00 0.00 H +HETATM 63 H13 UNL 1 -7.023 0.716 1.045 1.00 0.00 H +HETATM 64 H14 UNL 1 -3.664 0.693 -2.444 1.00 0.00 H +HETATM 65 H15 UNL 1 -1.376 1.109 -3.039 1.00 0.00 H +HETATM 66 H16 UNL 1 -2.011 0.306 4.063 1.00 0.00 H +HETATM 67 H17 UNL 1 0.293 0.733 3.545 1.00 0.00 H +HETATM 68 H18 UNL 1 0.572 1.465 -3.513 1.00 0.00 H +HETATM 69 H19 UNL 1 2.868 1.943 -4.025 1.00 0.00 H +HETATM 70 H20 UNL 1 4.508 1.626 2.487 1.00 0.00 H +HETATM 71 H21 UNL 1 2.231 1.144 3.077 1.00 0.00 H +HETATM 72 H22 UNL 1 7.013 3.677 -2.379 1.00 0.00 H +HETATM 73 H23 UNL 1 7.557 3.440 -0.728 1.00 0.00 H +HETATM 74 H24 UNL 1 8.919 2.431 -2.661 1.00 0.00 H +HETATM 75 H25 UNL 1 7.680 1.201 -2.847 1.00 0.00 H +HETATM 76 H26 UNL 1 8.956 1.682 -0.114 1.00 0.00 H +HETATM 77 H27 UNL 1 9.886 0.898 -1.380 1.00 0.00 H +HETATM 78 H28 UNL 1 7.150 -0.166 -0.478 1.00 0.00 H +HETATM 79 H29 UNL 1 8.266 -0.910 -1.633 1.00 0.00 H +HETATM 80 H30 UNL 1 10.467 -1.598 -0.927 1.00 0.00 H +HETATM 81 H31 UNL 1 10.854 -0.279 0.219 1.00 0.00 H +HETATM 82 H32 UNL 1 12.176 -2.309 0.726 1.00 0.00 H +HETATM 83 H33 UNL 1 10.710 -3.271 0.951 1.00 0.00 H +HETATM 84 H34 UNL 1 11.704 -2.408 2.889 1.00 0.00 H +HETATM 85 H35 UNL 1 8.899 -1.008 2.565 1.00 0.00 H +HETATM 86 H36 UNL 1 9.310 0.548 1.765 1.00 0.00 H +HETATM 87 H37 UNL 1 7.613 -0.056 1.809 1.00 0.00 H +HETATM 88 H38 UNL 1 8.522 -2.957 1.382 1.00 0.00 H +HETATM 89 H39 UNL 1 7.090 -2.236 0.596 1.00 0.00 H +HETATM 90 H40 UNL 1 8.377 -2.983 -0.412 1.00 0.00 H +HETATM 91 H41 UNL 1 -9.038 -1.600 -2.940 1.00 0.00 H +HETATM 92 H42 UNL 1 -10.798 -1.291 -2.927 1.00 0.00 H +HETATM 93 H43 UNL 1 -9.655 0.036 -2.512 1.00 0.00 H +HETATM 94 H44 UNL 1 -9.423 -3.509 -1.286 1.00 0.00 H +HETATM 95 H45 UNL 1 -11.154 -3.104 -1.489 1.00 0.00 H +HETATM 96 H46 UNL 1 -10.452 -3.181 0.155 1.00 0.00 H +CONECT 1 2 51 +CONECT 2 3 52 53 +CONECT 3 4 54 55 +CONECT 4 5 49 50 +CONECT 5 6 56 57 +CONECT 6 7 58 59 +CONECT 7 8 60 61 +CONECT 8 9 62 63 +CONECT 9 10 19 +CONECT 10 11 11 12 +CONECT 12 13 13 17 +CONECT 13 14 64 +CONECT 14 15 15 65 +CONECT 15 16 26 +CONECT 16 17 23 23 +CONECT 17 18 18 +CONECT 18 19 21 +CONECT 19 20 20 +CONECT 21 22 22 66 +CONECT 22 23 67 +CONECT 23 24 +CONECT 24 25 33 33 +CONECT 25 26 30 30 +CONECT 26 27 27 +CONECT 27 28 68 +CONECT 28 29 29 69 +CONECT 29 30 37 +CONECT 30 31 +CONECT 31 32 32 34 +CONECT 32 33 70 +CONECT 33 71 +CONECT 34 35 35 36 +CONECT 36 37 39 +CONECT 37 38 38 +CONECT 39 40 72 73 +CONECT 40 41 74 75 +CONECT 41 42 76 77 +CONECT 42 43 78 79 +CONECT 43 44 47 48 +CONECT 44 45 80 81 +CONECT 45 46 82 83 +CONECT 46 84 +CONECT 47 85 86 87 +CONECT 48 88 89 90 +CONECT 49 91 92 93 +CONECT 50 94 95 96 +END diff --git a/structures_3d/KNEZENUHQTXVRP-UHFFFAOYSA-L.sdf b/structures_3d/KNEZENUHQTXVRP-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5fef416c38a0e7c8a794005d95549cfb9b4bfab9 --- /dev/null +++ b/structures_3d/KNEZENUHQTXVRP-UHFFFAOYSA-L.sdf @@ -0,0 +1,204 @@ + + RDKit 3D + + 96102 0 0 0 0 0 0 0 0999 V2000 + -13.1810 0.1801 0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3418 -0.5803 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9199 -0.5762 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8959 -1.4455 -0.9774 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4707 -1.1972 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3195 -1.5616 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8694 -1.4065 1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4357 0.0591 1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0306 0.2438 1.3563 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7034 0.3167 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5338 0.1667 -0.8903 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2775 0.5544 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9177 0.7311 -1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5855 0.9721 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5580 1.0482 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9353 0.8575 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3095 0.6081 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6814 0.4137 2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0951 0.1662 2.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3853 -0.1085 3.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7278 0.4565 3.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3951 0.7054 2.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0464 0.9172 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4157 1.1880 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7910 1.3884 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8128 1.3109 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2576 1.5099 -2.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5861 1.7851 -2.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5310 1.8738 -1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1584 1.6754 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1223 1.7550 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7673 1.5538 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4414 1.2772 2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5361 2.0618 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3972 1.9611 0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8216 2.3924 -1.2749 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9300 2.2055 -2.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2556 2.2802 -3.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1456 2.9163 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1448 1.8733 -2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8657 1.0765 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2056 -0.2748 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8769 -1.0712 0.4082 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3901 -1.2651 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1242 -2.2620 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0808 -1.8465 2.3881 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6673 -0.3347 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1650 -2.4179 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8440 -1.0399 -2.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2577 -2.9239 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.0835 0.1790 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3690 -0.1187 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7489 -1.5929 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9563 -0.9364 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5276 0.4480 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7827 -1.7955 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2565 -0.1375 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6078 -2.6052 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9672 -0.9428 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2093 -1.9528 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7605 -1.8960 2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6236 0.3969 2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0233 0.7160 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6641 0.6925 -2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3758 1.1086 -3.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0112 0.3061 4.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2930 0.7326 3.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5722 1.4654 -3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8679 1.9426 -4.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5076 1.6261 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2308 1.1439 3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0130 3.6771 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5574 3.4399 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9190 2.4312 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6799 1.2013 -2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9559 1.6824 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8858 0.8984 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1496 -0.1656 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2660 -0.9102 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4674 -1.5977 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8538 -0.2787 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1755 -2.3086 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7102 -3.2709 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7040 -2.4082 2.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8992 -1.0079 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3103 0.5476 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6135 -0.0560 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5224 -2.9568 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0900 -2.2356 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3773 -2.9827 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0381 -1.6001 -2.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7977 -1.2912 -2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6546 0.0359 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4228 -3.5088 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1543 -3.1036 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4520 -3.1808 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 18 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 31 34 1 0 + 34 35 2 0 + 34 36 1 0 + 36 37 1 0 + 37 38 2 0 + 36 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 43 47 1 0 + 43 48 1 0 + 4 49 1 0 + 4 50 1 0 + 19 9 1 0 + 33 24 2 0 + 17 12 1 0 + 30 25 2 0 + 26 15 1 0 + 37 29 1 0 + 23 16 2 0 + 1 51 1 0 + 2 52 1 0 + 2 53 1 0 + 3 54 1 0 + 3 55 1 0 + 5 56 1 0 + 5 57 1 0 + 6 58 1 0 + 6 59 1 0 + 7 60 1 0 + 7 61 1 0 + 8 62 1 0 + 8 63 1 0 + 13 64 1 0 + 14 65 1 0 + 21 66 1 0 + 22 67 1 0 + 27 68 1 0 + 28 69 1 0 + 32 70 1 0 + 33 71 1 0 + 39 72 1 0 + 39 73 1 0 + 40 74 1 0 + 40 75 1 0 + 41 76 1 0 + 41 77 1 0 + 42 78 1 0 + 42 79 1 0 + 44 80 1 0 + 44 81 1 0 + 45 82 1 0 + 45 83 1 0 + 46 84 1 0 + 47 85 1 0 + 47 86 1 0 + 47 87 1 0 + 48 88 1 0 + 48 89 1 0 + 48 90 1 0 + 49 91 1 0 + 49 92 1 0 + 49 93 1 0 + 50 94 1 0 + 50 95 1 0 + 50 96 1 0 +M CHG 2 4 1 43 1 +M END diff --git a/structures_3d/KNEZENUHQTXVRP-UHFFFAOYSA-L.xyz b/structures_3d/KNEZENUHQTXVRP-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..04e94d166967e79a3b681604d771be292b7c0881 --- /dev/null +++ b/structures_3d/KNEZENUHQTXVRP-UHFFFAOYSA-L.xyz @@ -0,0 +1,98 @@ +96 + +O -13.181022 0.180146 0.058324 +C -12.341788 -0.580316 -0.801117 +C -10.919897 -0.576219 -0.218458 +N -9.895874 -1.445536 -0.977395 +C -8.470716 -1.197249 -0.410274 +C -8.319472 -1.561572 1.073416 +C -6.869398 -1.406482 1.550883 +C -6.435731 0.059093 1.695156 +N -5.030631 0.243780 1.356313 +C -4.703363 0.316739 0.006394 +O -5.533773 0.166748 -0.890251 +C -3.277534 0.554386 -0.323437 +C -2.917700 0.731058 -1.652659 +C -1.585482 0.972110 -1.981362 +C -0.558017 1.048155 -1.007901 +C -0.935326 0.857465 0.348447 +C -2.309485 0.608136 0.681979 +C -2.681357 0.413718 2.013361 +C -4.095144 0.166202 2.380620 +O -4.385299 -0.108494 3.541021 +C -1.727786 0.456534 3.022050 +C -0.395097 0.705418 2.704188 +C 0.046420 0.917209 1.375005 +C 1.415702 1.188029 1.043946 +C 1.790978 1.388357 -0.311330 +C 0.812777 1.310895 -1.339657 +C 1.257614 1.509914 -2.669857 +C 2.586111 1.785053 -2.984523 +C 3.530967 1.873840 -1.970691 +C 3.158445 1.675412 -0.641163 +C 4.122330 1.755021 0.365017 +C 3.767321 1.553792 1.692293 +C 2.441380 1.277199 2.018242 +C 5.536069 2.061758 0.041232 +O 6.397164 1.961127 0.912588 +N 5.821637 2.392415 -1.274882 +C 4.930000 2.205532 -2.326553 +O 5.255632 2.280181 -3.507433 +C 7.145646 2.916263 -1.598535 +C 8.144773 1.873272 -2.117131 +C 8.865655 1.076530 -1.019834 +C 8.205594 -0.274774 -0.741023 +N 8.876940 -1.071194 0.408170 +C 10.390068 -1.265076 0.114504 +C 11.124223 -2.261960 1.030315 +O 11.080780 -1.846523 2.388150 +C 8.667259 -0.334700 1.737496 +C 8.164994 -2.417915 0.500343 +C -9.843982 -1.039887 -2.455700 +C -10.257677 -2.923947 -0.889293 +H -14.083539 0.179026 -0.313369 +H -12.368996 -0.118681 -1.791739 +H -12.748877 -1.592868 -0.861402 +H -10.956349 -0.936357 0.815453 +H -10.527578 0.447953 -0.197775 +H -7.782676 -1.795497 -1.019712 +H -8.256484 -0.137470 -0.582196 +H -8.607849 -2.605225 1.234903 +H -8.967249 -0.942774 1.702466 +H -6.209291 -1.952841 0.865776 +H -6.760504 -1.896041 2.526869 +H -6.623557 0.396949 2.721228 +H -7.023342 0.715992 1.045139 +H -3.664123 0.692500 -2.443897 +H -1.375797 1.108605 -3.039437 +H -2.011189 0.306141 4.063143 +H 0.293012 0.732558 3.545268 +H 0.572177 1.465353 -3.512552 +H 2.867948 1.942619 -4.025035 +H 4.507640 1.626107 2.487196 +H 2.230815 1.143895 3.076712 +H 7.012979 3.677096 -2.378664 +H 7.557368 3.439917 -0.727618 +H 8.919033 2.431174 -2.660839 +H 7.679942 1.201321 -2.847258 +H 8.955859 1.682431 -0.113797 +H 9.885826 0.898413 -1.379573 +H 7.149604 -0.165628 -0.477995 +H 8.266004 -0.910220 -1.633287 +H 10.467443 -1.597731 -0.926543 +H 10.853833 -0.278702 0.218538 +H 12.175526 -2.308609 0.726285 +H 10.710216 -3.270871 0.951160 +H 11.704046 -2.408166 2.888771 +H 8.899173 -1.007921 2.564734 +H 9.310305 0.547600 1.764642 +H 7.613456 -0.056004 1.808782 +H 8.522431 -2.956755 1.381591 +H 7.089965 -2.235554 0.595859 +H 8.377262 -2.982739 -0.412033 +H -9.038077 -1.600142 -2.939686 +H -10.797664 -1.291188 -2.926918 +H -9.654551 0.035931 -2.512259 +H -9.422800 -3.508795 -1.286196 +H -11.154268 -3.103636 -1.488716 +H -10.452032 -3.180807 0.154832 diff --git a/structures_3d/KNJDBYZZKAZQNG-UHFFFAOYSA-N.pdb b/structures_3d/KNJDBYZZKAZQNG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eb9baf4b2b2c817d153cb21488e6090a0cb7394f --- /dev/null +++ b/structures_3d/KNJDBYZZKAZQNG-UHFFFAOYSA-N.pdb @@ -0,0 +1,83 @@ +HETATM 1 C1 UNL 1 -4.922 -0.622 0.853 1.00 0.00 C +HETATM 2 N1 UNL 1 -3.459 -0.351 0.740 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -2.571 -1.249 1.276 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.988 -2.287 2.143 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.094 -3.227 2.657 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.755 -3.148 2.325 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.308 -2.118 1.500 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.188 -1.139 0.972 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.731 -0.063 0.169 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.663 0.913 -0.266 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.038 0.764 0.062 1.00 0.00 C +HETATM 12 C11 UNL 1 -3.934 1.792 -0.318 1.00 0.00 C +HETATM 13 C12 UNL 1 -3.516 2.907 -1.044 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.187 3.031 -1.403 1.00 0.00 C +HETATM 15 C14 UNL 1 -1.275 2.052 -1.016 1.00 0.00 C +HETATM 16 C15 UNL 1 0.727 0.066 -0.184 1.00 0.00 C +HETATM 17 C16 UNL 1 1.617 0.769 0.669 1.00 0.00 C +HETATM 18 C17 UNL 1 1.195 1.354 1.890 1.00 0.00 C +HETATM 19 C18 UNL 1 2.081 2.005 2.745 1.00 0.00 C +HETATM 20 C19 UNL 1 3.420 2.084 2.412 1.00 0.00 C +HETATM 21 C20 UNL 1 3.865 1.531 1.211 1.00 0.00 C +HETATM 22 C21 UNL 1 2.985 0.892 0.305 1.00 0.00 C +HETATM 23 N2 UNL 1 3.419 0.386 -0.893 1.00 0.00 N1+ +HETATM 24 C22 UNL 1 2.615 -0.399 -1.679 1.00 0.00 C +HETATM 25 C23 UNL 1 1.240 -0.548 -1.354 1.00 0.00 C +HETATM 26 C24 UNL 1 0.428 -1.322 -2.222 1.00 0.00 C +HETATM 27 C25 UNL 1 0.944 -1.961 -3.348 1.00 0.00 C +HETATM 28 C26 UNL 1 2.291 -1.852 -3.637 1.00 0.00 C +HETATM 29 C27 UNL 1 3.115 -1.086 -2.811 1.00 0.00 C +HETATM 30 C28 UNL 1 4.784 0.741 -1.379 1.00 0.00 C +HETATM 31 H1 UNL 1 -5.108 -1.698 0.850 1.00 0.00 H +HETATM 32 H2 UNL 1 -5.279 -0.151 1.772 1.00 0.00 H +HETATM 33 H3 UNL 1 -5.445 -0.243 -0.027 1.00 0.00 H +HETATM 34 H4 UNL 1 -4.019 -2.394 2.472 1.00 0.00 H +HETATM 35 H5 UNL 1 -2.445 -4.017 3.319 1.00 0.00 H +HETATM 36 H6 UNL 1 -0.051 -3.881 2.721 1.00 0.00 H +HETATM 37 H7 UNL 1 0.760 -2.097 1.290 1.00 0.00 H +HETATM 38 H8 UNL 1 -4.986 1.779 -0.046 1.00 0.00 H +HETATM 39 H9 UNL 1 -4.230 3.682 -1.326 1.00 0.00 H +HETATM 40 H10 UNL 1 -1.855 3.899 -1.973 1.00 0.00 H +HETATM 41 H11 UNL 1 -0.240 2.214 -1.311 1.00 0.00 H +HETATM 42 H12 UNL 1 0.157 1.307 2.215 1.00 0.00 H +HETATM 43 H13 UNL 1 1.726 2.438 3.680 1.00 0.00 H +HETATM 44 H14 UNL 1 4.121 2.573 3.088 1.00 0.00 H +HETATM 45 H15 UNL 1 4.935 1.604 1.031 1.00 0.00 H +HETATM 46 H16 UNL 1 -0.636 -1.460 -2.035 1.00 0.00 H +HETATM 47 H17 UNL 1 0.296 -2.555 -3.990 1.00 0.00 H +HETATM 48 H18 UNL 1 2.705 -2.367 -4.504 1.00 0.00 H +HETATM 49 H19 UNL 1 4.168 -1.073 -3.084 1.00 0.00 H +HETATM 50 H20 UNL 1 5.477 -0.020 -1.013 1.00 0.00 H +HETATM 51 H21 UNL 1 4.792 0.807 -2.469 1.00 0.00 H +HETATM 52 H22 UNL 1 5.059 1.740 -1.035 1.00 0.00 H +CONECT 1 2 31 32 33 +CONECT 2 3 11 11 +CONECT 3 4 4 8 +CONECT 4 5 34 +CONECT 5 6 6 35 +CONECT 6 7 36 +CONECT 7 8 8 37 +CONECT 8 9 +CONECT 9 10 10 16 +CONECT 10 11 15 +CONECT 11 12 +CONECT 12 13 13 38 +CONECT 13 14 39 +CONECT 14 15 15 40 +CONECT 15 41 +CONECT 16 17 25 25 +CONECT 17 18 18 22 +CONECT 18 19 42 +CONECT 19 20 20 43 +CONECT 20 21 44 +CONECT 21 22 22 45 +CONECT 22 23 +CONECT 23 24 24 30 +CONECT 24 25 29 +CONECT 25 26 +CONECT 26 27 27 46 +CONECT 27 28 47 +CONECT 28 29 29 48 +CONECT 29 49 +CONECT 30 50 51 52 +END diff --git a/structures_3d/KNJDBYZZKAZQNG-UHFFFAOYSA-N.sdf b/structures_3d/KNJDBYZZKAZQNG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2194c2bd9bd8af391dbee1b698be4d1c813a151f --- /dev/null +++ b/structures_3d/KNJDBYZZKAZQNG-UHFFFAOYSA-N.sdf @@ -0,0 +1,115 @@ + + RDKit 3D + + 52 57 0 0 0 0 0 0 0 0999 V2000 + -4.9218 -0.6222 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4590 -0.3513 0.7398 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5711 -1.2486 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9880 -2.2872 2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0938 -3.2266 2.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7546 -3.1484 2.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3084 -2.1182 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1877 -1.1386 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7310 -0.0627 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6635 0.9129 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0379 0.7642 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9337 1.7918 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5159 2.9075 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1872 3.0314 -1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2751 2.0522 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7271 0.0660 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6169 0.7686 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1953 1.3537 1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0811 2.0050 2.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4197 2.0838 2.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8652 1.5312 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9849 0.8921 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4188 0.3861 -0.8934 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6147 -0.3995 -1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2397 -0.5478 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4282 -1.3225 -2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9445 -1.9605 -3.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2915 -1.8521 -3.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1150 -1.0860 -2.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7841 0.7413 -1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1076 -1.6981 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2787 -0.1514 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4452 -0.2434 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0186 -2.3939 2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4449 -4.0175 3.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0515 -3.8810 2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7599 -2.0975 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9862 1.7791 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2298 3.6815 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8554 3.8988 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2395 2.2137 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1571 1.3069 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7260 2.4377 3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1210 2.5728 3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9351 1.6041 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6357 -1.4597 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2955 -2.5548 -3.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7051 -2.3672 -4.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1676 -1.0732 -3.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4773 -0.0195 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7916 0.8072 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0591 1.7402 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 9 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 23 30 1 0 + 11 2 2 0 + 25 16 2 0 + 8 3 1 0 + 15 10 1 0 + 22 17 1 0 + 29 24 1 0 + 1 31 1 0 + 1 32 1 0 + 1 33 1 0 + 4 34 1 0 + 5 35 1 0 + 6 36 1 0 + 7 37 1 0 + 12 38 1 0 + 13 39 1 0 + 14 40 1 0 + 15 41 1 0 + 18 42 1 0 + 19 43 1 0 + 20 44 1 0 + 21 45 1 0 + 26 46 1 0 + 27 47 1 0 + 28 48 1 0 + 29 49 1 0 + 30 50 1 0 + 30 51 1 0 + 30 52 1 0 +M CHG 2 2 1 23 1 +M END diff --git a/structures_3d/KNJDBYZZKAZQNG-UHFFFAOYSA-N.xyz b/structures_3d/KNJDBYZZKAZQNG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d829b954367bc1ddf4ae430e91d6d9c903249123 --- /dev/null +++ b/structures_3d/KNJDBYZZKAZQNG-UHFFFAOYSA-N.xyz @@ -0,0 +1,54 @@ +52 + +C -4.921827 -0.622241 0.853156 +N -3.459026 -0.351268 0.739816 +C -2.571115 -1.248639 1.276280 +C -2.987980 -2.287243 2.142681 +C -2.093830 -3.226627 2.656648 +C -0.754599 -3.148411 2.325336 +C -0.308397 -2.118197 1.500424 +C -1.187740 -1.138637 0.972191 +C -0.731022 -0.062728 0.168705 +C -1.663487 0.912930 -0.265614 +C -3.037927 0.764248 0.061786 +C -3.933741 1.791831 -0.318460 +C -3.515888 2.907470 -1.044376 +C -2.187184 3.031361 -1.403262 +C -1.275065 2.052154 -1.015734 +C 0.727099 0.065985 -0.183713 +C 1.616931 0.768635 0.668501 +C 1.195284 1.353665 1.889891 +C 2.081087 2.005033 2.745466 +C 3.419667 2.083847 2.411663 +C 3.865196 1.531225 1.210723 +C 2.984852 0.892088 0.305379 +N 3.418793 0.386087 -0.893414 +C 2.614741 -0.399451 -1.679451 +C 1.239709 -0.547799 -1.354415 +C 0.428170 -1.322496 -2.221969 +C 0.944485 -1.960514 -3.347733 +C 2.291480 -1.852130 -3.636650 +C 3.115029 -1.086007 -2.811416 +C 4.784082 0.741252 -1.379096 +H -5.107628 -1.698146 0.849639 +H -5.278740 -0.151446 1.771830 +H -5.445197 -0.243394 -0.026977 +H -4.018614 -2.393924 2.472293 +H -2.444916 -4.017452 3.319409 +H -0.051499 -3.880957 2.720826 +H 0.759927 -2.097492 1.290105 +H -4.986172 1.779128 -0.045561 +H -4.229802 3.681503 -1.325704 +H -1.855388 3.898809 -1.973147 +H -0.239514 2.213658 -1.310983 +H 0.157117 1.306866 2.215465 +H 1.726049 2.437663 3.680435 +H 4.120958 2.572778 3.087726 +H 4.935112 1.604101 1.031279 +H -0.635743 -1.459740 -2.035202 +H 0.295545 -2.554787 -3.990413 +H 2.705074 -2.367244 -4.503566 +H 4.167635 -1.073201 -3.083622 +H 5.477290 -0.019533 -1.013467 +H 4.791595 0.807188 -2.468927 +H 5.059135 1.740199 -1.034783 diff --git a/structures_3d/KPMKEVXVVHNIEY-UHFFFAOYSA-N.pdb b/structures_3d/KPMKEVXVVHNIEY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3041d7dec54e9d14093028047fd2a2a5ea6ef2db --- /dev/null +++ b/structures_3d/KPMKEVXVVHNIEY-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 -1.274 0.683 -0.185 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.216 -0.567 0.717 1.00 0.00 C +HETATM 3 C3 UNL 1 0.171 -1.142 0.413 1.00 0.00 C +HETATM 4 C4 UNL 1 0.356 -0.808 -1.066 1.00 0.00 C +HETATM 5 C5 UNL 1 0.106 0.691 -0.877 1.00 0.00 C +HETATM 6 C6 UNL 1 1.199 1.084 0.141 1.00 0.00 C +HETATM 7 C7 UNL 1 1.161 -0.158 1.004 1.00 0.00 C +HETATM 8 O1 UNL 1 1.799 -0.325 2.031 1.00 0.00 O +HETATM 9 H1 UNL 1 -2.076 0.574 -0.924 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.459 1.596 0.390 1.00 0.00 H +HETATM 11 H3 UNL 1 -2.006 -1.272 0.437 1.00 0.00 H +HETATM 12 H4 UNL 1 -1.342 -0.304 1.773 1.00 0.00 H +HETATM 13 H5 UNL 1 0.349 -2.177 0.701 1.00 0.00 H +HETATM 14 H6 UNL 1 -0.387 -1.290 -1.710 1.00 0.00 H +HETATM 15 H7 UNL 1 1.363 -1.025 -1.439 1.00 0.00 H +HETATM 16 H8 UNL 1 0.132 1.290 -1.789 1.00 0.00 H +HETATM 17 H9 UNL 1 0.943 1.977 0.714 1.00 0.00 H +HETATM 18 H10 UNL 1 2.181 1.171 -0.332 1.00 0.00 H +CONECT 1 2 5 9 10 +CONECT 2 3 11 12 +CONECT 3 4 7 13 +CONECT 4 5 14 15 +CONECT 5 6 16 +CONECT 6 7 17 18 +CONECT 7 8 8 +END diff --git a/structures_3d/KPMKEVXVVHNIEY-UHFFFAOYSA-N.sdf b/structures_3d/KPMKEVXVVHNIEY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fa08e3dee6c7319e378e28ca2d91c59d1f85d72f --- /dev/null +++ b/structures_3d/KPMKEVXVVHNIEY-UHFFFAOYSA-N.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -1.2736 0.6835 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2160 -0.5672 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1706 -1.1416 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3559 -0.8076 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1061 0.6909 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1993 1.0835 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1606 -0.1581 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7990 -0.3249 2.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0760 0.5744 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4593 1.5962 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0062 -1.2719 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3416 -0.3035 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3490 -2.1767 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3870 -1.2901 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3633 -1.0247 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1318 1.2896 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9434 1.9773 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1808 1.1711 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 5 1 1 0 + 7 3 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 6 17 1 0 + 6 18 1 0 +M END diff --git a/structures_3d/KPMKEVXVVHNIEY-UHFFFAOYSA-N.xyz b/structures_3d/KPMKEVXVVHNIEY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6e66f24109d002121871bb0944d0810bc0ab4632 --- /dev/null +++ b/structures_3d/KPMKEVXVVHNIEY-UHFFFAOYSA-N.xyz @@ -0,0 +1,20 @@ +18 + +C -1.273594 0.683477 -0.185105 +C -1.216038 -0.567183 0.717128 +C 0.170574 -1.141629 0.413488 +C 0.355882 -0.807638 -1.066409 +C 0.106120 0.690939 -0.876528 +C 1.199295 1.083517 0.141258 +C 1.160641 -0.158144 1.004388 +O 1.798965 -0.324919 2.031475 +H -2.076024 0.574425 -0.923578 +H -1.459332 1.596225 0.389795 +H -2.006226 -1.271945 0.436546 +H -1.341639 -0.303504 1.772580 +H 0.349017 -2.176743 0.701375 +H -0.386986 -1.290096 -1.710341 +H 1.363263 -1.024707 -1.438665 +H 0.131837 1.289572 -1.789336 +H 0.943445 1.977285 0.713640 +H 2.180798 1.171067 -0.331710 diff --git a/structures_3d/KPTCDDDZAJVXHD-UHFFFAOYSA-O.pdb b/structures_3d/KPTCDDDZAJVXHD-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6a32f044d463b18cf49bcf1828b09781353f2372 --- /dev/null +++ b/structures_3d/KPTCDDDZAJVXHD-UHFFFAOYSA-O.pdb @@ -0,0 +1,56 @@ +HETATM 1 C1 UNL 1 5.655 0.323 -0.916 1.00 0.00 C +HETATM 2 C2 UNL 1 4.268 -0.010 -0.436 1.00 0.00 C +HETATM 3 C3 UNL 1 3.195 0.798 -0.852 1.00 0.00 C +HETATM 4 C4 UNL 1 1.886 0.510 -0.469 1.00 0.00 C +HETATM 5 N1 UNL 1 0.845 1.353 -0.919 1.00 0.00 N +HETATM 6 C5 UNL 1 -0.367 1.036 -0.579 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.745 -0.157 0.261 1.00 0.00 C +HETATM 8 N2 UNL 1 0.310 -0.924 0.702 1.00 0.00 N +HETATM 9 C7 UNL 1 1.634 -0.620 0.333 1.00 0.00 C +HETATM 10 C8 UNL 1 2.702 -1.415 0.762 1.00 0.00 C +HETATM 11 C9 UNL 1 4.026 -1.095 0.425 1.00 0.00 C +HETATM 12 N3 UNL 1 5.045 -1.992 0.776 1.00 0.00 N +HETATM 13 C10 UNL 1 -2.035 -0.405 0.531 1.00 0.00 C +HETATM 14 C11 UNL 1 -3.159 0.453 0.042 1.00 0.00 C +HETATM 15 N4 UNL 1 -4.410 0.184 0.301 1.00 0.00 N1+ +HETATM 16 C12 UNL 1 -5.529 1.104 -0.084 1.00 0.00 C +HETATM 17 C13 UNL 1 -4.840 -1.068 1.002 1.00 0.00 C +HETATM 18 C14 UNL 1 -2.751 1.642 -0.762 1.00 0.00 C +HETATM 19 C15 UNL 1 -1.471 1.898 -1.041 1.00 0.00 C +HETATM 20 H1 UNL 1 6.291 0.603 -0.070 1.00 0.00 H +HETATM 21 H2 UNL 1 5.649 1.163 -1.619 1.00 0.00 H +HETATM 22 H3 UNL 1 6.095 -0.534 -1.436 1.00 0.00 H +HETATM 23 H4 UNL 1 3.372 1.658 -1.495 1.00 0.00 H +HETATM 24 H5 UNL 1 0.152 -1.774 1.225 1.00 0.00 H +HETATM 25 H6 UNL 1 2.509 -2.298 1.364 1.00 0.00 H +HETATM 26 H7 UNL 1 4.866 -2.526 1.621 1.00 0.00 H +HETATM 27 H8 UNL 1 5.977 -1.588 0.779 1.00 0.00 H +HETATM 28 H9 UNL 1 -2.260 -1.267 1.149 1.00 0.00 H +HETATM 29 H10 UNL 1 -5.274 2.123 0.221 1.00 0.00 H +HETATM 30 H11 UNL 1 -5.676 1.029 -1.164 1.00 0.00 H +HETATM 31 H12 UNL 1 -6.443 0.811 0.440 1.00 0.00 H +HETATM 32 H13 UNL 1 -4.329 -1.923 0.552 1.00 0.00 H +HETATM 33 H14 UNL 1 -5.917 -1.211 0.874 1.00 0.00 H +HETATM 34 H15 UNL 1 -4.599 -0.965 2.063 1.00 0.00 H +HETATM 35 H16 UNL 1 -3.497 2.323 -1.158 1.00 0.00 H +HETATM 36 H17 UNL 1 -1.177 2.759 -1.635 1.00 0.00 H +CONECT 1 2 20 21 22 +CONECT 2 3 3 11 +CONECT 3 4 23 +CONECT 4 5 9 9 +CONECT 5 6 6 +CONECT 6 7 19 +CONECT 7 8 13 13 +CONECT 8 9 24 +CONECT 9 10 +CONECT 10 11 11 25 +CONECT 11 12 +CONECT 12 26 27 +CONECT 13 14 28 +CONECT 14 15 15 18 +CONECT 15 16 17 +CONECT 16 29 30 31 +CONECT 17 32 33 34 +CONECT 18 19 19 35 +CONECT 19 36 +END diff --git a/structures_3d/KPTCDDDZAJVXHD-UHFFFAOYSA-O.sdf b/structures_3d/KPTCDDDZAJVXHD-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..32c82b74f14333fed741e2edc996de0233202116 --- /dev/null +++ b/structures_3d/KPTCDDDZAJVXHD-UHFFFAOYSA-O.sdf @@ -0,0 +1,80 @@ + + RDKit 3D + + 36 38 0 0 0 0 0 0 0 0999 V2000 + 5.6554 0.3229 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2684 -0.0095 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1954 0.7984 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8860 0.5104 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8452 1.3528 -0.9189 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3666 1.0362 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7451 -0.1573 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3098 -0.9245 0.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6340 -0.6199 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7017 -1.4148 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0255 -1.0949 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0452 -1.9919 0.7763 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0349 -0.4054 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1593 0.4530 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4096 0.1842 0.3011 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5291 1.1041 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8404 -1.0682 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7510 1.6420 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4708 1.8984 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2908 0.6028 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6489 1.1629 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0948 -0.5343 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3725 1.6577 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1523 -1.7741 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5087 -2.2976 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8664 -2.5257 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9767 -1.5878 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2601 -1.2667 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2739 2.1227 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6756 1.0291 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4433 0.8113 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3286 -1.9233 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9169 -1.2106 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5990 -0.9648 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4965 2.3230 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1771 2.7594 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 7 13 2 0 + 13 14 1 0 + 14 15 2 3 + 15 16 1 0 + 15 17 1 0 + 14 18 1 0 + 18 19 2 0 + 11 2 1 0 + 9 4 2 0 + 19 6 1 0 + 1 20 1 0 + 1 21 1 0 + 1 22 1 0 + 3 23 1 0 + 8 24 1 0 + 10 25 1 0 + 12 26 1 0 + 12 27 1 0 + 13 28 1 0 + 16 29 1 0 + 16 30 1 0 + 16 31 1 0 + 17 32 1 0 + 17 33 1 0 + 17 34 1 0 + 18 35 1 0 + 19 36 1 0 +M CHG 1 15 1 +M END diff --git a/structures_3d/KPTCDDDZAJVXHD-UHFFFAOYSA-O.xyz b/structures_3d/KPTCDDDZAJVXHD-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..12d892e19d63796ad8b33d10a5f3d640b20f9b96 --- /dev/null +++ b/structures_3d/KPTCDDDZAJVXHD-UHFFFAOYSA-O.xyz @@ -0,0 +1,38 @@ +36 + +C 5.655395 0.322894 -0.915975 +C 4.268396 -0.009547 -0.436444 +C 3.195368 0.798407 -0.851917 +C 1.886006 0.510400 -0.469345 +N 0.845151 1.352765 -0.918927 +C -0.366572 1.036249 -0.578554 +C -0.745077 -0.157304 0.261366 +N 0.309822 -0.924455 0.701997 +C 1.634045 -0.619851 0.332655 +C 2.701686 -1.414811 0.761662 +C 4.025525 -1.094940 0.425139 +N 5.045173 -1.991918 0.776334 +C -2.034890 -0.405413 0.530528 +C -3.159258 0.452955 0.042415 +N -4.409631 0.184168 0.301114 +C -5.529104 1.104118 -0.083730 +C -4.840390 -1.068243 1.002001 +C -2.750963 1.642000 -0.761925 +C -1.470804 1.898440 -1.040919 +H 6.290771 0.602819 -0.069636 +H 5.648908 1.162946 -1.618700 +H 6.094847 -0.534304 -1.436247 +H 3.372454 1.657726 -1.494666 +H 0.152296 -1.774119 1.224887 +H 2.508667 -2.297649 1.363805 +H 4.866411 -2.525655 1.620658 +H 5.976737 -1.587787 0.778649 +H -2.260057 -1.266692 1.149230 +H -5.273900 2.122704 0.220697 +H -5.675594 1.029060 -1.164090 +H -6.443314 0.811281 0.439595 +H -4.328616 -1.923254 0.552158 +H -5.916878 -1.210578 0.874219 +H -4.599000 -0.964753 2.062769 +H -3.496511 2.322956 -1.158386 +H -1.177097 2.759384 -1.635494 diff --git a/structures_3d/KPWKPGFLZGMMFX-VHSXEESVSA-N.pdb b/structures_3d/KPWKPGFLZGMMFX-VHSXEESVSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..81b01b1753322b255a71c5d82888fb31a5bf380d --- /dev/null +++ b/structures_3d/KPWKPGFLZGMMFX-VHSXEESVSA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 -0.080 1.633 1.164 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.132 0.573 0.044 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.881 -0.720 0.434 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.632 -1.689 -0.742 1.00 0.00 C +HETATM 5 C5 UNL 1 0.817 -1.345 -1.141 1.00 0.00 C +HETATM 6 C6 UNL 1 1.175 -0.224 -0.133 1.00 0.00 C +HETATM 7 O1 UNL 1 1.325 -0.886 1.135 1.00 0.00 O +HETATM 8 C7 UNL 1 0.049 -1.239 1.521 1.00 0.00 C +HETATM 9 O2 UNL 1 -0.238 -1.867 2.521 1.00 0.00 O +HETATM 10 C8 UNL 1 2.372 0.607 -0.577 1.00 0.00 C +HETATM 11 O3 UNL 1 2.666 0.893 -1.727 1.00 0.00 O +HETATM 12 O4 UNL 1 3.115 1.071 0.447 1.00 0.00 O +HETATM 13 C9 UNL 1 -2.326 -0.598 0.858 1.00 0.00 C +HETATM 14 C10 UNL 1 -0.658 1.272 -1.223 1.00 0.00 C +HETATM 15 H1 UNL 1 0.576 2.464 0.880 1.00 0.00 H +HETATM 16 H2 UNL 1 -1.076 2.051 1.352 1.00 0.00 H +HETATM 17 H3 UNL 1 0.293 1.246 2.117 1.00 0.00 H +HETATM 18 H4 UNL 1 -0.718 -2.741 -0.444 1.00 0.00 H +HETATM 19 H5 UNL 1 -1.320 -1.517 -1.576 1.00 0.00 H +HETATM 20 H6 UNL 1 1.468 -2.219 -1.021 1.00 0.00 H +HETATM 21 H7 UNL 1 0.871 -1.022 -2.185 1.00 0.00 H +HETATM 22 H8 UNL 1 3.845 1.570 0.025 1.00 0.00 H +HETATM 23 H9 UNL 1 -2.433 0.031 1.748 1.00 0.00 H +HETATM 24 H10 UNL 1 -2.942 -0.170 0.062 1.00 0.00 H +HETATM 25 H11 UNL 1 -2.742 -1.581 1.110 1.00 0.00 H +HETATM 26 H12 UNL 1 -0.728 0.618 -2.096 1.00 0.00 H +HETATM 27 H13 UNL 1 -1.659 1.681 -1.050 1.00 0.00 H +HETATM 28 H14 UNL 1 -0.005 2.106 -1.503 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 6 14 +CONECT 3 4 8 13 +CONECT 4 5 18 19 +CONECT 5 6 20 21 +CONECT 6 7 10 +CONECT 7 8 +CONECT 8 9 9 +CONECT 10 11 11 12 +CONECT 12 22 +CONECT 13 23 24 25 +CONECT 14 26 27 28 +END diff --git a/structures_3d/KPWKPGFLZGMMFX-VHSXEESVSA-N.sdf b/structures_3d/KPWKPGFLZGMMFX-VHSXEESVSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d9c87ba6b854ddddedba2ebe74a9f2646bf26413 --- /dev/null +++ b/structures_3d/KPWKPGFLZGMMFX-VHSXEESVSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + -0.0800 1.6335 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1324 0.5732 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8813 -0.7196 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6320 -1.6892 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8174 -1.3450 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1747 -0.2243 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3249 -0.8858 1.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0495 -1.2389 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2380 -1.8671 2.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3720 0.6075 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6657 0.8926 -1.7272 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1148 1.0715 0.4471 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3264 -0.5985 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6578 1.2715 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5757 2.4641 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0756 2.0509 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2929 1.2461 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7185 -2.7407 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3201 -1.5171 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4677 -2.2190 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8710 -1.0216 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8449 1.5700 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4328 0.0305 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9422 -0.1701 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7418 -1.5807 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7278 0.6184 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6592 1.6815 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0054 2.1064 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 6 10 1 0 + 10 11 2 0 + 10 12 1 0 + 3 13 1 0 + 2 14 1 0 + 6 2 1 0 + 8 3 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 12 22 1 0 + 13 23 1 0 + 13 24 1 0 + 13 25 1 0 + 14 26 1 0 + 14 27 1 0 + 14 28 1 0 +M END diff --git a/structures_3d/KPWKPGFLZGMMFX-VHSXEESVSA-N.xyz b/structures_3d/KPWKPGFLZGMMFX-VHSXEESVSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..67202f6b0bb3161debb20705b4c70b3c86f56a60 --- /dev/null +++ b/structures_3d/KPWKPGFLZGMMFX-VHSXEESVSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -0.079977 1.633478 1.164400 +C -0.132430 0.573208 0.043622 +C -0.881291 -0.719560 0.433903 +C -0.631980 -1.689221 -0.741753 +C 0.817356 -1.344951 -1.140737 +C 1.174746 -0.224332 -0.133407 +O 1.324869 -0.885822 1.135380 +C 0.049475 -1.238916 1.520518 +O -0.237966 -1.867077 2.521073 +C 2.372014 0.607475 -0.576705 +O 2.665721 0.892565 -1.727227 +O 3.114835 1.071481 0.447059 +C -2.326371 -0.598498 0.858484 +C -0.657812 1.271527 -1.222823 +H 0.575696 2.464148 0.879595 +H -1.075609 2.050879 1.351525 +H 0.292936 1.246092 2.117395 +H -0.718465 -2.740684 -0.444391 +H -1.320110 -1.517062 -1.576047 +H 1.467707 -2.218966 -1.020894 +H 0.871009 -1.021610 -2.185270 +H 3.844865 1.569998 0.024643 +H -2.432791 0.030524 1.748371 +H -2.942203 -0.170148 0.061587 +H -2.741782 -1.580699 1.110277 +H -0.727770 0.618353 -2.095747 +H -1.659242 1.681456 -1.049905 +H -0.005428 2.106364 -1.502926 diff --git a/structures_3d/KPWKPGFLZGMMFX-ZJUUUORDSA-N.pdb b/structures_3d/KPWKPGFLZGMMFX-ZJUUUORDSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..81b01b1753322b255a71c5d82888fb31a5bf380d --- /dev/null +++ b/structures_3d/KPWKPGFLZGMMFX-ZJUUUORDSA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 -0.080 1.633 1.164 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.132 0.573 0.044 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.881 -0.720 0.434 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.632 -1.689 -0.742 1.00 0.00 C +HETATM 5 C5 UNL 1 0.817 -1.345 -1.141 1.00 0.00 C +HETATM 6 C6 UNL 1 1.175 -0.224 -0.133 1.00 0.00 C +HETATM 7 O1 UNL 1 1.325 -0.886 1.135 1.00 0.00 O +HETATM 8 C7 UNL 1 0.049 -1.239 1.521 1.00 0.00 C +HETATM 9 O2 UNL 1 -0.238 -1.867 2.521 1.00 0.00 O +HETATM 10 C8 UNL 1 2.372 0.607 -0.577 1.00 0.00 C +HETATM 11 O3 UNL 1 2.666 0.893 -1.727 1.00 0.00 O +HETATM 12 O4 UNL 1 3.115 1.071 0.447 1.00 0.00 O +HETATM 13 C9 UNL 1 -2.326 -0.598 0.858 1.00 0.00 C +HETATM 14 C10 UNL 1 -0.658 1.272 -1.223 1.00 0.00 C +HETATM 15 H1 UNL 1 0.576 2.464 0.880 1.00 0.00 H +HETATM 16 H2 UNL 1 -1.076 2.051 1.352 1.00 0.00 H +HETATM 17 H3 UNL 1 0.293 1.246 2.117 1.00 0.00 H +HETATM 18 H4 UNL 1 -0.718 -2.741 -0.444 1.00 0.00 H +HETATM 19 H5 UNL 1 -1.320 -1.517 -1.576 1.00 0.00 H +HETATM 20 H6 UNL 1 1.468 -2.219 -1.021 1.00 0.00 H +HETATM 21 H7 UNL 1 0.871 -1.022 -2.185 1.00 0.00 H +HETATM 22 H8 UNL 1 3.845 1.570 0.025 1.00 0.00 H +HETATM 23 H9 UNL 1 -2.433 0.031 1.748 1.00 0.00 H +HETATM 24 H10 UNL 1 -2.942 -0.170 0.062 1.00 0.00 H +HETATM 25 H11 UNL 1 -2.742 -1.581 1.110 1.00 0.00 H +HETATM 26 H12 UNL 1 -0.728 0.618 -2.096 1.00 0.00 H +HETATM 27 H13 UNL 1 -1.659 1.681 -1.050 1.00 0.00 H +HETATM 28 H14 UNL 1 -0.005 2.106 -1.503 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 6 14 +CONECT 3 4 8 13 +CONECT 4 5 18 19 +CONECT 5 6 20 21 +CONECT 6 7 10 +CONECT 7 8 +CONECT 8 9 9 +CONECT 10 11 11 12 +CONECT 12 22 +CONECT 13 23 24 25 +CONECT 14 26 27 28 +END diff --git a/structures_3d/KPWKPGFLZGMMFX-ZJUUUORDSA-N.sdf b/structures_3d/KPWKPGFLZGMMFX-ZJUUUORDSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d9c87ba6b854ddddedba2ebe74a9f2646bf26413 --- /dev/null +++ b/structures_3d/KPWKPGFLZGMMFX-ZJUUUORDSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + -0.0800 1.6335 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1324 0.5732 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8813 -0.7196 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6320 -1.6892 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8174 -1.3450 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1747 -0.2243 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3249 -0.8858 1.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0495 -1.2389 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2380 -1.8671 2.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3720 0.6075 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6657 0.8926 -1.7272 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1148 1.0715 0.4471 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3264 -0.5985 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6578 1.2715 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5757 2.4641 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0756 2.0509 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2929 1.2461 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7185 -2.7407 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3201 -1.5171 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4677 -2.2190 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8710 -1.0216 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8449 1.5700 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4328 0.0305 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9422 -0.1701 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7418 -1.5807 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7278 0.6184 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6592 1.6815 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0054 2.1064 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 6 10 1 0 + 10 11 2 0 + 10 12 1 0 + 3 13 1 0 + 2 14 1 0 + 6 2 1 0 + 8 3 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 12 22 1 0 + 13 23 1 0 + 13 24 1 0 + 13 25 1 0 + 14 26 1 0 + 14 27 1 0 + 14 28 1 0 +M END diff --git a/structures_3d/KPWKPGFLZGMMFX-ZJUUUORDSA-N.xyz b/structures_3d/KPWKPGFLZGMMFX-ZJUUUORDSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..67202f6b0bb3161debb20705b4c70b3c86f56a60 --- /dev/null +++ b/structures_3d/KPWKPGFLZGMMFX-ZJUUUORDSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -0.079977 1.633478 1.164400 +C -0.132430 0.573208 0.043622 +C -0.881291 -0.719560 0.433903 +C -0.631980 -1.689221 -0.741753 +C 0.817356 -1.344951 -1.140737 +C 1.174746 -0.224332 -0.133407 +O 1.324869 -0.885822 1.135380 +C 0.049475 -1.238916 1.520518 +O -0.237966 -1.867077 2.521073 +C 2.372014 0.607475 -0.576705 +O 2.665721 0.892565 -1.727227 +O 3.114835 1.071481 0.447059 +C -2.326371 -0.598498 0.858484 +C -0.657812 1.271527 -1.222823 +H 0.575696 2.464148 0.879595 +H -1.075609 2.050879 1.351525 +H 0.292936 1.246092 2.117395 +H -0.718465 -2.740684 -0.444391 +H -1.320110 -1.517062 -1.576047 +H 1.467707 -2.218966 -1.020894 +H 0.871009 -1.021610 -2.185270 +H 3.844865 1.569998 0.024643 +H -2.432791 0.030524 1.748371 +H -2.942203 -0.170148 0.061587 +H -2.741782 -1.580699 1.110277 +H -0.727770 0.618353 -2.095747 +H -1.659242 1.681456 -1.049905 +H -0.005428 2.106364 -1.502926 diff --git a/structures_3d/KQIVRWYVJRHBRE-UHFFFAOYSA-L.pdb b/structures_3d/KQIVRWYVJRHBRE-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1bfc9897617e881292ac94859c5c67e743f2b620 --- /dev/null +++ b/structures_3d/KQIVRWYVJRHBRE-UHFFFAOYSA-L.pdb @@ -0,0 +1,129 @@ +HETATM 1 O1 UNL 1 -0.319 4.562 -4.325 1.00 0.00 O +HETATM 2 S1 UNL 1 -0.020 4.765 -2.906 1.00 0.00 S +HETATM 3 O2 UNL 1 -0.229 3.269 -2.258 1.00 0.00 O +HETATM 4 C1 UNL 1 -0.035 3.078 -0.928 1.00 0.00 C +HETATM 5 C2 UNL 1 1.181 2.690 -0.406 1.00 0.00 C +HETATM 6 C3 UNL 1 1.370 2.428 1.001 1.00 0.00 C +HETATM 7 C4 UNL 1 2.819 2.019 1.174 1.00 0.00 C +HETATM 8 C5 UNL 1 3.053 0.705 0.441 1.00 0.00 C +HETATM 9 C6 UNL 1 3.287 -0.562 0.935 1.00 0.00 C +HETATM 10 C7 UNL 1 3.347 -1.551 -0.025 1.00 0.00 C +HETATM 11 C8 UNL 1 3.174 -1.286 -1.428 1.00 0.00 C +HETATM 12 C9 UNL 1 2.932 -0.019 -1.922 1.00 0.00 C +HETATM 13 C10 UNL 1 2.871 0.970 -0.959 1.00 0.00 C +HETATM 14 C11 UNL 1 2.518 2.444 -1.081 1.00 0.00 C +HETATM 15 C12 UNL 1 3.415 2.951 0.083 1.00 0.00 C +HETATM 16 C13 UNL 1 3.270 -2.623 -2.138 1.00 0.00 C +HETATM 17 C14 UNL 1 4.669 -3.188 -1.957 1.00 0.00 C +HETATM 18 C15 UNL 1 4.836 -3.450 -0.573 1.00 0.00 C +HETATM 19 C16 UNL 1 3.543 -3.049 0.118 1.00 0.00 C +HETATM 20 C17 UNL 1 2.584 -3.473 -1.030 1.00 0.00 C +HETATM 21 C18 UNL 1 6.027 -3.926 -0.068 1.00 0.00 C +HETATM 22 C19 UNL 1 7.062 -4.157 -0.979 1.00 0.00 C +HETATM 23 C20 UNL 1 6.895 -3.897 -2.356 1.00 0.00 C +HETATM 24 C21 UNL 1 5.689 -3.399 -2.859 1.00 0.00 C +HETATM 25 C22 UNL 1 0.348 2.530 1.924 1.00 0.00 C +HETATM 26 O3 UNL 1 0.593 2.499 3.261 1.00 0.00 O +HETATM 27 S2 UNL 1 0.373 1.140 4.149 1.00 0.00 S +HETATM 28 O4 UNL 1 -1.074 0.936 4.192 1.00 0.00 O +HETATM 29 O5 UNL 1 0.940 1.501 5.451 1.00 0.00 O1- +HETATM 30 O6 UNL 1 1.126 0.088 3.469 1.00 0.00 O +HETATM 31 C23 UNL 1 -0.874 2.897 1.396 1.00 0.00 C +HETATM 32 C24 UNL 1 -1.063 3.166 -0.011 1.00 0.00 C +HETATM 33 C25 UNL 1 -2.524 3.533 -0.197 1.00 0.00 C +HETATM 34 C26 UNL 1 -3.389 2.326 0.127 1.00 0.00 C +HETATM 35 C27 UNL 1 -4.167 1.535 -0.697 1.00 0.00 C +HETATM 36 C28 UNL 1 -4.764 0.461 -0.066 1.00 0.00 C +HETATM 37 C29 UNL 1 -5.631 -0.656 -0.619 1.00 0.00 C +HETATM 38 C30 UNL 1 -4.865 -1.964 -0.555 1.00 0.00 C +HETATM 39 C31 UNL 1 -4.350 -2.766 -1.550 1.00 0.00 C +HETATM 40 C32 UNL 1 -3.613 -3.886 -1.152 1.00 0.00 C +HETATM 41 C33 UNL 1 -3.393 -4.169 0.213 1.00 0.00 C +HETATM 42 C34 UNL 1 -3.907 -3.343 1.216 1.00 0.00 C +HETATM 43 C35 UNL 1 -4.649 -2.253 0.817 1.00 0.00 C +HETATM 44 C36 UNL 1 -5.285 -1.129 1.617 1.00 0.00 C +HETATM 45 C37 UNL 1 -6.486 -0.882 0.661 1.00 0.00 C +HETATM 46 C38 UNL 1 -4.556 0.170 1.328 1.00 0.00 C +HETATM 47 C39 UNL 1 -3.759 0.949 2.143 1.00 0.00 C +HETATM 48 C40 UNL 1 -3.197 2.046 1.522 1.00 0.00 C +HETATM 49 C41 UNL 1 -2.225 3.090 2.056 1.00 0.00 C +HETATM 50 C42 UNL 1 -2.707 4.267 1.161 1.00 0.00 C +HETATM 51 O7 UNL 1 1.378 5.109 -2.649 1.00 0.00 O1- +HETATM 52 O8 UNL 1 -0.990 5.623 -2.225 1.00 0.00 O +HETATM 53 H1 UNL 1 3.266 2.129 2.162 1.00 0.00 H +HETATM 54 H2 UNL 1 3.353 -0.759 1.998 1.00 0.00 H +HETATM 55 H3 UNL 1 2.760 0.185 -2.969 1.00 0.00 H +HETATM 56 H4 UNL 1 2.709 2.916 -2.043 1.00 0.00 H +HETATM 57 H5 UNL 1 4.486 2.778 -0.093 1.00 0.00 H +HETATM 58 H6 UNL 1 3.270 4.018 0.302 1.00 0.00 H +HETATM 59 H7 UNL 1 2.817 -2.706 -3.126 1.00 0.00 H +HETATM 60 H8 UNL 1 3.328 -3.499 1.087 1.00 0.00 H +HETATM 61 H9 UNL 1 1.540 -3.183 -0.849 1.00 0.00 H +HETATM 62 H10 UNL 1 2.611 -4.552 -1.237 1.00 0.00 H +HETATM 63 H11 UNL 1 6.159 -4.098 0.994 1.00 0.00 H +HETATM 64 H12 UNL 1 8.018 -4.526 -0.618 1.00 0.00 H +HETATM 65 H13 UNL 1 7.726 -4.070 -3.035 1.00 0.00 H +HETATM 66 H14 UNL 1 5.567 -3.174 -3.912 1.00 0.00 H +HETATM 67 H15 UNL 1 -2.805 4.117 -1.071 1.00 0.00 H +HETATM 68 H16 UNL 1 -4.268 1.731 -1.755 1.00 0.00 H +HETATM 69 H17 UNL 1 -6.206 -0.449 -1.522 1.00 0.00 H +HETATM 70 H18 UNL 1 -4.481 -2.524 -2.598 1.00 0.00 H +HETATM 71 H19 UNL 1 -3.171 -4.532 -1.906 1.00 0.00 H +HETATM 72 H20 UNL 1 -2.783 -5.026 0.489 1.00 0.00 H +HETATM 73 H21 UNL 1 -3.698 -3.531 2.263 1.00 0.00 H +HETATM 74 H22 UNL 1 -5.560 -1.336 2.651 1.00 0.00 H +HETATM 75 H23 UNL 1 -7.158 -1.748 0.581 1.00 0.00 H +HETATM 76 H24 UNL 1 -7.086 -0.004 0.939 1.00 0.00 H +HETATM 77 H25 UNL 1 -3.543 0.704 3.176 1.00 0.00 H +HETATM 78 H26 UNL 1 -2.248 3.300 3.125 1.00 0.00 H +HETATM 79 H27 UNL 1 -2.079 5.164 1.253 1.00 0.00 H +HETATM 80 H28 UNL 1 -3.750 4.555 1.356 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 51 52 52 +CONECT 3 4 +CONECT 4 5 5 32 +CONECT 5 6 14 +CONECT 6 7 25 25 +CONECT 7 8 15 53 +CONECT 8 9 13 13 +CONECT 9 10 10 54 +CONECT 10 11 19 +CONECT 11 12 12 16 +CONECT 12 13 55 +CONECT 13 14 +CONECT 14 15 56 +CONECT 15 57 58 +CONECT 16 17 20 59 +CONECT 17 18 24 24 +CONECT 18 19 21 21 +CONECT 19 20 60 +CONECT 20 61 62 +CONECT 21 22 63 +CONECT 22 23 23 64 +CONECT 23 24 65 +CONECT 24 66 +CONECT 25 26 31 +CONECT 26 27 +CONECT 27 28 28 29 30 +CONECT 27 30 +CONECT 31 32 32 49 +CONECT 32 33 +CONECT 33 34 50 67 +CONECT 34 35 48 48 +CONECT 35 36 36 68 +CONECT 36 37 46 +CONECT 37 38 45 69 +CONECT 38 39 39 43 +CONECT 39 40 70 +CONECT 40 41 41 71 +CONECT 41 42 72 +CONECT 42 43 43 73 +CONECT 43 44 +CONECT 44 45 46 74 +CONECT 45 75 76 +CONECT 46 47 47 +CONECT 47 48 77 +CONECT 48 49 +CONECT 49 50 78 +CONECT 50 79 80 +END diff --git a/structures_3d/KQIVRWYVJRHBRE-UHFFFAOYSA-L.sdf b/structures_3d/KQIVRWYVJRHBRE-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..eb495c2f4977ce72f4ee40f3bf5e46cffd017b0f --- /dev/null +++ b/structures_3d/KQIVRWYVJRHBRE-UHFFFAOYSA-L.sdf @@ -0,0 +1,178 @@ + + RDKit 3D + + 80 92 0 0 0 0 0 0 0 0999 V2000 + -0.3188 4.5617 -4.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0204 4.7649 -2.9056 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2291 3.2691 -2.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0352 3.0781 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1809 2.6898 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3697 2.4277 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8193 2.0187 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0531 0.7055 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2872 -0.5616 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3465 -1.5514 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1742 -1.2857 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9320 -0.0193 -1.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8714 0.9696 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5184 2.4436 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4146 2.9513 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2701 -2.6235 -2.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6687 -3.1883 -1.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8363 -3.4498 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5433 -3.0487 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5842 -3.4732 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0266 -3.9257 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0617 -4.1567 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8951 -3.8970 -2.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6890 -3.3992 -2.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3478 2.5304 1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5931 2.4992 3.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3729 1.1398 4.1488 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0741 0.9358 4.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9399 1.5014 5.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1258 0.0884 3.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8737 2.8972 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0628 3.1659 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5239 3.5328 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3892 2.3261 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1674 1.5350 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7639 0.4614 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6309 -0.6556 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8655 -1.9645 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3496 -2.7665 -1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6128 -3.8861 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3932 -4.1692 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9074 -3.3426 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6495 -2.2527 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2847 -1.1289 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4857 -0.8818 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5563 0.1701 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7589 0.9491 2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1970 2.0463 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2246 3.0904 2.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7075 4.2666 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3780 5.1088 -2.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9904 5.6229 -2.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2663 2.1293 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3527 -0.7589 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7598 0.1855 -2.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7087 2.9161 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4856 2.7778 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2697 4.0184 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8168 -2.7063 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3277 -3.4994 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5396 -3.1834 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6114 -4.5524 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1588 -4.0981 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0181 -4.5259 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7261 -4.0703 -3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5669 -3.1738 -3.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8050 4.1170 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2676 1.7309 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2059 -0.4493 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4806 -2.5236 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1708 -4.5319 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7833 -5.0258 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6984 -3.5311 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5599 -1.3364 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1584 -1.7476 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0859 -0.0040 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5431 0.7043 3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2476 3.3005 3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0793 5.1638 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7500 4.5549 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 11 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 18 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 6 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 27 29 1 0 + 27 30 2 0 + 25 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 38 43 1 0 + 43 44 1 0 + 44 45 1 0 + 36 46 1 0 + 46 47 2 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 2 51 1 0 + 2 52 2 0 + 32 4 1 0 + 14 5 1 0 + 15 7 1 0 + 13 8 2 0 + 19 10 1 0 + 20 16 1 0 + 24 17 2 0 + 49 31 1 0 + 50 33 1 0 + 48 34 2 0 + 45 37 1 0 + 43 42 2 0 + 46 44 1 0 + 7 53 1 0 + 9 54 1 0 + 12 55 1 0 + 14 56 1 0 + 15 57 1 0 + 15 58 1 0 + 16 59 1 0 + 19 60 1 0 + 20 61 1 0 + 20 62 1 0 + 21 63 1 0 + 22 64 1 0 + 23 65 1 0 + 24 66 1 0 + 33 67 1 0 + 35 68 1 0 + 37 69 1 0 + 39 70 1 0 + 40 71 1 0 + 41 72 1 0 + 42 73 1 0 + 44 74 1 0 + 45 75 1 0 + 45 76 1 0 + 47 77 1 0 + 49 78 1 0 + 50 79 1 0 + 50 80 1 0 +M CHG 2 29 -1 51 -1 +M END diff --git a/structures_3d/KQIVRWYVJRHBRE-UHFFFAOYSA-L.xyz b/structures_3d/KQIVRWYVJRHBRE-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..51097b1c580b5f4a3caa38f399e6666020ef6d3c --- /dev/null +++ b/structures_3d/KQIVRWYVJRHBRE-UHFFFAOYSA-L.xyz @@ -0,0 +1,82 @@ +80 + +O -0.318846 4.561707 -4.324738 +S -0.020398 4.764931 -2.905557 +O -0.229065 3.269071 -2.258127 +C -0.035157 3.078088 -0.928257 +C 1.180908 2.689806 -0.406347 +C 1.369703 2.427690 1.000933 +C 2.819349 2.018729 1.174191 +C 3.053140 0.705472 0.440998 +C 3.287209 -0.561575 0.935475 +C 3.346523 -1.551393 -0.024544 +C 3.174152 -1.285676 -1.428229 +C 2.932010 -0.019329 -1.921914 +C 2.871374 0.969568 -0.959369 +C 2.518352 2.443552 -1.081098 +C 3.414604 2.951312 0.082531 +C 3.270078 -2.623467 -2.137895 +C 4.668710 -3.188313 -1.957436 +C 4.836326 -3.449829 -0.572712 +C 3.543296 -3.048744 0.118022 +C 2.584243 -3.473239 -1.030177 +C 6.026602 -3.925674 -0.068110 +C 7.061705 -4.156724 -0.978998 +C 6.895089 -3.896954 -2.356317 +C 5.688992 -3.399194 -2.858884 +C 0.347802 2.530403 1.924496 +O 0.593108 2.499199 3.260730 +S 0.372884 1.139786 4.148777 +O -1.074113 0.935767 4.192215 +O 0.939866 1.501356 5.450773 +O 1.125800 0.088408 3.468949 +C -0.873734 2.897181 1.396119 +C -1.062757 3.165895 -0.011394 +C -2.523928 3.532760 -0.196840 +C -3.389164 2.326149 0.126704 +C -4.167391 1.535025 -0.696574 +C -4.763891 0.461399 -0.065895 +C -5.630871 -0.655578 -0.619199 +C -4.865462 -1.964488 -0.555386 +C -4.349582 -2.766462 -1.549857 +C -3.612805 -3.886064 -1.152067 +C -3.393169 -4.169241 0.212831 +C -3.907385 -3.342577 1.216019 +C -4.649457 -2.252697 0.817417 +C -5.284700 -1.128869 1.617395 +C -6.485746 -0.881794 0.660503 +C -4.556269 0.170067 1.327894 +C -3.758913 0.949072 2.142789 +C -3.196981 2.046318 1.521873 +C -2.224586 3.090396 2.056065 +C -2.707485 4.266623 1.160625 +O 1.378041 5.108842 -2.649137 +O -0.990435 5.622860 -2.225207 +H 3.266263 2.129346 2.162077 +H 3.352723 -0.758880 1.998125 +H 2.759833 0.185487 -2.969175 +H 2.708665 2.916120 -2.043267 +H 4.485601 2.777845 -0.092901 +H 3.269680 4.018386 0.302305 +H 2.816760 -2.706309 -3.125599 +H 3.327700 -3.499408 1.086656 +H 1.539579 -3.183370 -0.848965 +H 2.611408 -4.552420 -1.236915 +H 6.158806 -4.098071 0.993759 +H 8.018139 -4.525930 -0.617893 +H 7.726117 -4.070326 -3.035135 +H 5.566872 -3.173850 -3.911744 +H -2.805050 4.117020 -1.071407 +H -4.267595 1.730893 -1.754961 +H -6.205890 -0.449325 -1.521797 +H -4.480631 -2.523613 -2.597586 +H -3.170813 -4.531860 -1.906372 +H -2.783305 -5.025775 0.488852 +H -3.698354 -3.531084 2.263004 +H -5.559911 -1.336407 2.651329 +H -7.158378 -1.747556 0.581404 +H -7.085860 -0.004012 0.938905 +H -3.543056 0.704324 3.175561 +H -2.247611 3.300494 3.125104 +H -2.079307 5.163834 1.252778 +H -3.749962 4.554896 1.356008 diff --git a/structures_3d/KQNPFQTWMSNSAP-UHFFFAOYSA-M.pdb b/structures_3d/KQNPFQTWMSNSAP-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb4c5ed03ae4f79d439c3351f830653c0032778d --- /dev/null +++ b/structures_3d/KQNPFQTWMSNSAP-UHFFFAOYSA-M.pdb @@ -0,0 +1,18 @@ +HETATM 1 C1 UNL 1 1.237 -0.696 0.081 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.027 -0.008 -0.417 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.251 1.310 0.317 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.305 -0.851 -0.244 1.00 0.00 C +HETATM 5 O1 UNL 1 -1.215 -1.858 0.513 1.00 0.00 O +HETATM 6 O2 UNL 1 -2.305 -0.432 -0.897 1.00 0.00 O1- +HETATM 7 H1 UNL 1 1.381 -1.658 -0.423 1.00 0.00 H +HETATM 8 H2 UNL 1 1.197 -0.886 1.159 1.00 0.00 H +HETATM 9 H3 UNL 1 2.119 -0.077 -0.118 1.00 0.00 H +HETATM 10 H4 UNL 1 0.093 0.196 -1.488 1.00 0.00 H +HETATM 11 H5 UNL 1 -1.122 1.845 -0.078 1.00 0.00 H +HETATM 12 H6 UNL 1 0.618 1.968 0.208 1.00 0.00 H +HETATM 13 H7 UNL 1 -0.420 1.147 1.387 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 4 10 +CONECT 3 11 12 13 +CONECT 4 5 5 6 +END diff --git a/structures_3d/KQNPFQTWMSNSAP-UHFFFAOYSA-M.sdf b/structures_3d/KQNPFQTWMSNSAP-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..efc0e9b538b1a9806dd2fc386d7a7af823689efd --- /dev/null +++ b/structures_3d/KQNPFQTWMSNSAP-UHFFFAOYSA-M.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 12 0 0 0 0 0 0 0 0999 V2000 + 1.2371 -0.6957 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0274 -0.0080 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2508 1.3103 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3052 -0.8514 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2145 -1.8581 0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3049 -0.4320 -0.8968 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3812 -1.6575 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1967 -0.8858 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1187 -0.0772 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0932 0.1962 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1219 1.8446 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6181 1.9680 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4203 1.1466 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 3 13 1 0 +M CHG 1 6 -1 +M END diff --git a/structures_3d/KQNPFQTWMSNSAP-UHFFFAOYSA-M.xyz b/structures_3d/KQNPFQTWMSNSAP-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..35b911ba6b468b251a6e68edbc7360cf07dde37d --- /dev/null +++ b/structures_3d/KQNPFQTWMSNSAP-UHFFFAOYSA-M.xyz @@ -0,0 +1,15 @@ +13 + +C 1.237103 -0.695745 0.080777 +C -0.027385 -0.007975 -0.416733 +C -0.250770 1.310257 0.316968 +C -1.305238 -0.851374 -0.243803 +O -1.214532 -1.858066 0.512596 +O -2.304936 -0.432042 -0.896752 +H 1.381213 -1.657502 -0.423169 +H 1.196669 -0.885761 1.159020 +H 2.118699 -0.077155 -0.118034 +H 0.093243 0.196178 -1.488215 +H -1.121887 1.844591 -0.077560 +H 0.618106 1.967976 0.207696 +H -0.420285 1.146618 1.387208 diff --git a/structures_3d/KQSBXYXFQOEIRV-UHFFFAOYSA-N.pdb b/structures_3d/KQSBXYXFQOEIRV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..71934ed9bf5325a81769f1afa2ec24c4ca72954c --- /dev/null +++ b/structures_3d/KQSBXYXFQOEIRV-UHFFFAOYSA-N.pdb @@ -0,0 +1,157 @@ +HETATM 1 O1 UNL 1 0.853 2.138 -2.368 1.00 0.00 O +HETATM 2 C1 UNL 1 0.900 2.672 -1.105 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.246 3.246 -0.526 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.559 3.394 -1.270 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.575 2.342 -0.875 1.00 0.00 C +HETATM 6 C5 UNL 1 -3.654 2.695 -0.049 1.00 0.00 C +HETATM 7 C6 UNL 1 -4.552 1.724 0.384 1.00 0.00 C +HETATM 8 C7 UNL 1 -4.379 0.390 0.023 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.314 0.006 -0.807 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.441 1.003 -1.280 1.00 0.00 C +HETATM 11 O2 UNL 1 -1.426 0.719 -2.155 1.00 0.00 O +HETATM 12 C10 UNL 1 -3.123 -1.470 -1.088 1.00 0.00 C +HETATM 13 C11 UNL 1 -1.973 -2.064 -0.293 1.00 0.00 C +HETATM 14 C12 UNL 1 -2.157 -2.360 1.067 1.00 0.00 C +HETATM 15 C13 UNL 1 -1.081 -2.812 1.833 1.00 0.00 C +HETATM 16 C14 UNL 1 0.169 -3.037 1.252 1.00 0.00 C +HETATM 17 C15 UNL 1 0.380 -2.757 -0.107 1.00 0.00 C +HETATM 18 C16 UNL 1 1.762 -2.979 -0.692 1.00 0.00 C +HETATM 19 C17 UNL 1 2.732 -1.872 -0.341 1.00 0.00 C +HETATM 20 C18 UNL 1 2.661 -0.601 -0.935 1.00 0.00 C +HETATM 21 C19 UNL 1 3.485 0.451 -0.508 1.00 0.00 C +HETATM 22 C20 UNL 1 3.330 1.876 -1.003 1.00 0.00 C +HETATM 23 C21 UNL 1 2.111 2.552 -0.400 1.00 0.00 C +HETATM 24 C22 UNL 1 2.148 2.963 0.942 1.00 0.00 C +HETATM 25 C23 UNL 1 0.997 3.461 1.548 1.00 0.00 C +HETATM 26 C24 UNL 1 -0.185 3.632 0.822 1.00 0.00 C +HETATM 27 S1 UNL 1 0.985 3.754 3.297 1.00 0.00 S +HETATM 28 O3 UNL 1 2.091 3.030 3.885 1.00 0.00 O +HETATM 29 O4 UNL 1 0.787 5.172 3.504 1.00 0.00 O +HETATM 30 O5 UNL 1 -0.341 2.983 3.805 1.00 0.00 O +HETATM 31 C25 UNL 1 4.447 0.184 0.481 1.00 0.00 C +HETATM 32 C26 UNL 1 4.561 -1.085 1.045 1.00 0.00 C +HETATM 33 C27 UNL 1 3.707 -2.104 0.641 1.00 0.00 C +HETATM 34 N1 UNL 1 5.571 -1.335 2.016 1.00 0.00 N +HETATM 35 S2 UNL 1 6.892 -2.296 1.565 1.00 0.00 S +HETATM 36 O6 UNL 1 6.410 -3.606 1.177 1.00 0.00 O +HETATM 37 O7 UNL 1 7.874 -2.143 2.620 1.00 0.00 O +HETATM 38 C28 UNL 1 7.502 -1.460 0.125 1.00 0.00 C +HETATM 39 C29 UNL 1 7.157 -1.923 -1.147 1.00 0.00 C +HETATM 40 C30 UNL 1 7.604 -1.231 -2.273 1.00 0.00 C +HETATM 41 C31 UNL 1 8.401 -0.080 -2.144 1.00 0.00 C +HETATM 42 C32 UNL 1 8.758 0.347 -0.854 1.00 0.00 C +HETATM 43 C33 UNL 1 8.317 -0.337 0.278 1.00 0.00 C +HETATM 44 C34 UNL 1 8.868 0.685 -3.366 1.00 0.00 C +HETATM 45 O8 UNL 1 8.520 0.232 -4.502 1.00 0.00 O +HETATM 46 O9 UNL 1 9.564 1.724 -3.156 1.00 0.00 O +HETATM 47 O10 UNL 1 1.744 -0.437 -1.941 1.00 0.00 O +HETATM 48 C35 UNL 1 -0.695 -2.244 -0.851 1.00 0.00 C +HETATM 49 O11 UNL 1 -0.509 -1.837 -2.148 1.00 0.00 O +HETATM 50 S3 UNL 1 -1.304 -3.076 3.566 1.00 0.00 S +HETATM 51 O12 UNL 1 -1.027 -1.826 4.236 1.00 0.00 O +HETATM 52 O13 UNL 1 -2.540 -3.803 3.749 1.00 0.00 O +HETATM 53 O14 UNL 1 -0.150 -4.128 3.981 1.00 0.00 O +HETATM 54 N2 UNL 1 -5.677 2.083 1.165 1.00 0.00 N +HETATM 55 S4 UNL 1 -7.068 2.607 0.360 1.00 0.00 S +HETATM 56 O15 UNL 1 -7.994 3.024 1.397 1.00 0.00 O +HETATM 57 O16 UNL 1 -6.685 3.526 -0.693 1.00 0.00 O +HETATM 58 C36 UNL 1 -7.680 1.112 -0.358 1.00 0.00 C +HETATM 59 C37 UNL 1 -7.424 0.839 -1.704 1.00 0.00 C +HETATM 60 C38 UNL 1 -7.822 -0.383 -2.237 1.00 0.00 C +HETATM 61 C39 UNL 1 -8.487 -1.333 -1.443 1.00 0.00 C +HETATM 62 C40 UNL 1 -8.759 -1.017 -0.101 1.00 0.00 C +HETATM 63 C41 UNL 1 -8.365 0.199 0.445 1.00 0.00 C +HETATM 64 C42 UNL 1 -8.887 -2.682 -2.012 1.00 0.00 C +HETATM 65 O17 UNL 1 -8.562 -2.919 -3.218 1.00 0.00 O +HETATM 66 O18 UNL 1 -9.501 -3.475 -1.235 1.00 0.00 O +HETATM 67 H1 UNL 1 -0.056 1.775 -2.480 1.00 0.00 H +HETATM 68 H2 UNL 1 -1.953 4.402 -1.073 1.00 0.00 H +HETATM 69 H3 UNL 1 -1.405 3.377 -2.355 1.00 0.00 H +HETATM 70 H4 UNL 1 -3.806 3.731 0.243 1.00 0.00 H +HETATM 71 H5 UNL 1 -5.082 -0.359 0.385 1.00 0.00 H +HETATM 72 H6 UNL 1 -1.396 -0.250 -2.295 1.00 0.00 H +HETATM 73 H7 UNL 1 -4.037 -2.026 -0.841 1.00 0.00 H +HETATM 74 H8 UNL 1 -2.994 -1.633 -2.164 1.00 0.00 H +HETATM 75 H9 UNL 1 -3.130 -2.205 1.531 1.00 0.00 H +HETATM 76 H10 UNL 1 0.999 -3.383 1.862 1.00 0.00 H +HETATM 77 H11 UNL 1 2.135 -3.947 -0.325 1.00 0.00 H +HETATM 78 H12 UNL 1 1.719 -3.110 -1.780 1.00 0.00 H +HETATM 79 H13 UNL 1 4.219 2.467 -0.747 1.00 0.00 H +HETATM 80 H14 UNL 1 3.311 1.894 -2.100 1.00 0.00 H +HETATM 81 H15 UNL 1 3.059 2.833 1.523 1.00 0.00 H +HETATM 82 H16 UNL 1 -1.068 4.039 1.315 1.00 0.00 H +HETATM 83 H17 UNL 1 -0.106 2.053 4.015 1.00 0.00 H +HETATM 84 H18 UNL 1 5.116 0.979 0.804 1.00 0.00 H +HETATM 85 H19 UNL 1 3.795 -3.088 1.093 1.00 0.00 H +HETATM 86 H20 UNL 1 5.882 -0.537 2.568 1.00 0.00 H +HETATM 87 H21 UNL 1 6.534 -2.803 -1.270 1.00 0.00 H +HETATM 88 H22 UNL 1 7.331 -1.573 -3.272 1.00 0.00 H +HETATM 89 H23 UNL 1 9.388 1.230 -0.745 1.00 0.00 H +HETATM 90 H24 UNL 1 8.613 0.020 1.258 1.00 0.00 H +HETATM 91 H25 UNL 1 1.831 0.464 -2.319 1.00 0.00 H +HETATM 92 H26 UNL 1 0.418 -1.511 -2.211 1.00 0.00 H +HETATM 93 H27 UNL 1 -0.591 -4.985 4.170 1.00 0.00 H +HETATM 94 H28 UNL 1 -5.545 2.513 2.069 1.00 0.00 H +HETATM 95 H29 UNL 1 -6.876 1.537 -2.325 1.00 0.00 H +HETATM 96 H30 UNL 1 -7.603 -0.626 -3.276 1.00 0.00 H +HETATM 97 H31 UNL 1 -9.284 -1.741 0.513 1.00 0.00 H +HETATM 98 H32 UNL 1 -8.565 0.408 1.492 1.00 0.00 H +CONECT 1 2 67 +CONECT 2 3 23 23 +CONECT 3 4 26 26 +CONECT 4 5 68 69 +CONECT 5 6 10 10 +CONECT 6 7 7 70 +CONECT 7 8 54 +CONECT 8 9 9 71 +CONECT 9 10 12 +CONECT 10 11 +CONECT 11 72 +CONECT 12 13 73 74 +CONECT 13 14 14 48 +CONECT 14 15 75 +CONECT 15 16 16 50 +CONECT 16 17 76 +CONECT 17 18 48 48 +CONECT 18 19 77 78 +CONECT 19 20 33 33 +CONECT 20 21 21 47 +CONECT 21 22 31 +CONECT 22 23 79 80 +CONECT 23 24 +CONECT 24 25 25 81 +CONECT 25 26 27 +CONECT 26 82 +CONECT 27 28 28 29 29 +CONECT 27 30 +CONECT 30 83 +CONECT 31 32 32 84 +CONECT 32 33 34 +CONECT 33 85 +CONECT 34 35 86 +CONECT 35 36 36 37 37 +CONECT 35 38 +CONECT 38 39 43 43 +CONECT 39 40 40 87 +CONECT 40 41 88 +CONECT 41 42 42 44 +CONECT 42 43 89 +CONECT 43 90 +CONECT 44 45 45 46 +CONECT 47 91 +CONECT 48 49 +CONECT 49 92 +CONECT 50 51 51 52 52 +CONECT 50 53 +CONECT 53 93 +CONECT 54 55 94 +CONECT 55 56 56 57 57 +CONECT 55 58 +CONECT 58 59 63 63 +CONECT 59 60 60 95 +CONECT 60 61 96 +CONECT 61 62 62 64 +CONECT 62 63 97 +CONECT 63 98 +CONECT 64 65 65 66 +END diff --git a/structures_3d/KQSBXYXFQOEIRV-UHFFFAOYSA-N.sdf b/structures_3d/KQSBXYXFQOEIRV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a756537b63d56f476e635949dc6d14bbd79aab98 --- /dev/null +++ b/structures_3d/KQSBXYXFQOEIRV-UHFFFAOYSA-N.sdf @@ -0,0 +1,208 @@ + + RDKit 3D + + 98104 0 0 0 0 0 0 0 0999 V2000 + 0.8526 2.1382 -2.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9004 2.6723 -1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2463 3.2459 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5594 3.3943 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5750 2.3418 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6542 2.6954 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5518 1.7236 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3787 0.3902 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3141 0.0063 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4411 1.0025 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4260 0.7185 -2.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1226 -1.4701 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9727 -2.0637 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1571 -2.3601 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0810 -2.8121 1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1690 -3.0367 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3805 -2.7572 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7624 -2.9790 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7323 -1.8721 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6605 -0.6012 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4847 0.4511 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3299 1.8757 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1110 2.5517 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1484 2.9625 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9965 3.4613 1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1854 3.6316 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9851 3.7544 3.2967 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0906 3.0299 3.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7871 5.1724 3.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3410 2.9831 3.8046 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4469 0.1845 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5605 -1.0849 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7074 -2.1045 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5713 -1.3348 2.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8920 -2.2963 1.5650 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4101 -3.6060 1.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8745 -2.1428 2.6198 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5019 -1.4603 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1567 -1.9226 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6039 -1.2305 -2.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4011 -0.0803 -2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7582 0.3474 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3170 -0.3370 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8680 0.6851 -3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5200 0.2315 -4.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5637 1.7237 -3.1561 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1.7445 -0.4365 -1.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6949 -2.2438 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5089 -1.8373 -2.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3041 -3.0757 3.5660 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0268 -1.8255 4.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5400 -3.8025 3.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1495 -4.1276 3.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6773 2.0830 1.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0684 2.6072 0.3599 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9941 3.0236 1.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6852 3.5261 -0.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6797 1.1121 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4239 0.8394 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8222 -0.3828 -2.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4870 -1.3331 -1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7594 -1.0170 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3651 0.1995 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8866 -2.6815 -2.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5616 -2.9185 -3.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5005 -3.4753 -1.2346 O 0 0 0 0 0 1 0 0 0 0 0 0 + -0.0561 1.7750 -2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9529 4.4017 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4049 3.3769 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8056 3.7312 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0820 -0.3590 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3964 -0.2497 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0370 -2.0261 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9939 -1.6330 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1296 -2.2053 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9989 -3.3831 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1355 -3.9467 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7191 -3.1099 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2192 2.4669 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3106 1.8938 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0595 2.8333 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0685 4.0388 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1061 2.0534 4.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1159 0.9786 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7948 -3.0884 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8820 -0.5372 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5337 -2.8026 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3310 -1.5732 -3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3885 1.2295 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6129 0.0203 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8313 0.4637 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4177 -1.5115 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5911 -4.9850 4.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5454 2.5135 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8760 1.5372 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6030 -0.6265 -3.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2840 -1.7410 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5652 0.4079 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 25 27 1 0 + 27 28 2 0 + 27 29 2 0 + 27 30 1 0 + 21 31 1 0 + 31 32 2 0 + 32 33 1 0 + 32 34 1 0 + 34 35 1 0 + 35 36 2 0 + 35 37 2 0 + 35 38 1 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 42 43 1 0 + 41 44 1 0 + 44 45 2 0 + 44 46 1 0 + 20 47 1 0 + 17 48 2 0 + 48 49 1 0 + 15 50 1 0 + 50 51 2 0 + 50 52 2 0 + 50 53 1 0 + 7 54 1 0 + 54 55 1 0 + 55 56 2 0 + 55 57 2 0 + 55 58 1 0 + 58 59 1 0 + 59 60 2 0 + 60 61 1 0 + 61 62 2 0 + 62 63 1 0 + 61 64 1 0 + 64 65 2 0 + 64 66 1 0 + 23 2 2 0 + 43 38 2 0 + 63 58 2 0 + 26 3 2 0 + 10 5 2 0 + 48 13 1 0 + 33 19 2 0 + 1 67 1 0 + 4 68 1 0 + 4 69 1 0 + 6 70 1 0 + 8 71 1 0 + 11 72 1 0 + 12 73 1 0 + 12 74 1 0 + 14 75 1 0 + 16 76 1 0 + 18 77 1 0 + 18 78 1 0 + 22 79 1 0 + 22 80 1 0 + 24 81 1 0 + 26 82 1 0 + 30 83 1 0 + 31 84 1 0 + 33 85 1 0 + 34 86 1 0 + 39 87 1 0 + 40 88 1 0 + 42 89 1 0 + 43 90 1 0 + 47 91 1 0 + 49 92 1 0 + 53 93 1 0 + 54 94 1 0 + 59 95 1 0 + 60 96 1 0 + 62 97 1 0 + 63 98 1 0 +M RAD 2 46 2 66 2 +M END diff --git a/structures_3d/KQSBXYXFQOEIRV-UHFFFAOYSA-N.xyz b/structures_3d/KQSBXYXFQOEIRV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7abce70258e1f274b0e3e80786c58fc65e132dff --- /dev/null +++ b/structures_3d/KQSBXYXFQOEIRV-UHFFFAOYSA-N.xyz @@ -0,0 +1,100 @@ +98 + +O 0.852592 2.138169 -2.367991 +C 0.900430 2.672348 -1.104702 +C -0.246252 3.245939 -0.526182 +C -1.559433 3.394276 -1.269904 +C -2.575032 2.341787 -0.875384 +C -3.654154 2.695434 -0.048943 +C -4.551833 1.723567 0.384156 +C -4.378699 0.390241 0.023135 +C -3.314150 0.006301 -0.807157 +C -2.441075 1.002539 -1.279516 +O -1.426046 0.718504 -2.155491 +C -3.122632 -1.470130 -1.088395 +C -1.972667 -2.063730 -0.292638 +C -2.157111 -2.360074 1.067163 +C -1.081023 -2.812125 1.832530 +C 0.169034 -3.036693 1.252196 +C 0.380488 -2.757217 -0.107231 +C 1.762394 -2.979043 -0.692078 +C 2.732339 -1.872125 -0.341388 +C 2.660509 -0.601208 -0.935215 +C 3.484686 0.451136 -0.508424 +C 3.329898 1.875672 -1.003398 +C 2.110990 2.551654 -0.399685 +C 2.148386 2.962546 0.941790 +C 0.996529 3.461346 1.548181 +C -0.185385 3.631586 0.822129 +S 0.985115 3.754406 3.296741 +O 2.090637 3.029908 3.885068 +O 0.787147 5.172411 3.504338 +O -0.341024 2.983128 3.804557 +C 4.446911 0.184463 0.481369 +C 4.560507 -1.084908 1.044918 +C 3.707413 -2.104456 0.640602 +N 5.571339 -1.334789 2.016448 +S 6.892017 -2.296288 1.565017 +O 6.410129 -3.606035 1.177269 +O 7.874500 -2.142772 2.619825 +C 7.501947 -1.460321 0.124636 +C 7.156730 -1.922558 -1.147088 +C 7.603914 -1.230544 -2.273201 +C 8.401148 -0.080313 -2.143515 +C 8.758218 0.347396 -0.853784 +C 8.317015 -0.336960 0.277764 +C 8.867950 0.685058 -3.365700 +O 8.520036 0.231525 -4.501696 +O 9.563695 1.723674 -3.156133 +O 1.744461 -0.436548 -1.940684 +C -0.694905 -2.243846 -0.850738 +O -0.508944 -1.837262 -2.148494 +S -1.304111 -3.075749 3.565969 +O -1.026847 -1.825504 4.236271 +O -2.540026 -3.802503 3.748800 +O -0.149521 -4.127621 3.980657 +N -5.677317 2.083015 1.165470 +S -7.068440 2.607242 0.359937 +O -7.994144 3.023552 1.396985 +O -6.685183 3.526112 -0.693225 +C -7.679695 1.112070 -0.358249 +C -7.423852 0.839352 -1.704259 +C -7.822169 -0.382832 -2.237108 +C -8.487009 -1.333119 -1.442750 +C -8.759369 -1.016955 -0.101067 +C -8.365060 0.199461 0.445499 +C -8.886583 -2.681536 -2.012070 +O -8.561605 -2.918507 -3.217989 +O -9.500517 -3.475260 -1.234568 +H -0.056119 1.775006 -2.479972 +H -1.952916 4.401692 -1.073169 +H -1.404865 3.376882 -2.355208 +H -3.805592 3.731175 0.243421 +H -5.081999 -0.358956 0.385011 +H -1.396431 -0.249723 -2.295373 +H -4.037027 -2.026136 -0.841025 +H -2.993940 -1.632962 -2.164131 +H -3.129577 -2.205272 1.530676 +H 0.998940 -3.383139 1.861643 +H 2.135465 -3.946679 -0.324744 +H 1.719112 -3.109936 -1.779576 +H 4.219166 2.466945 -0.746582 +H 3.310605 1.893830 -2.100239 +H 3.059454 2.833350 1.522985 +H -1.068461 4.038813 1.314854 +H -0.106130 2.053432 4.015470 +H 5.115851 0.978600 0.803508 +H 3.794824 -3.088450 1.092782 +H 5.881990 -0.537207 2.567560 +H 6.533671 -2.802571 -1.269728 +H 7.331022 -1.573189 -3.272052 +H 9.388453 1.229519 -0.744651 +H 8.612876 0.020310 1.258474 +H 1.831293 0.463733 -2.319009 +H 0.417687 -1.511463 -2.210867 +H -0.591079 -4.985043 4.169848 +H -5.545369 2.513467 2.069400 +H -6.876026 1.537247 -2.324960 +H -7.602960 -0.626450 -3.276323 +H -9.283966 -1.741037 0.513046 +H -8.565240 0.407924 1.491705 diff --git a/structures_3d/KRHYYFGTRYWZRS-UHFFFAOYSA-M.pdb b/structures_3d/KRHYYFGTRYWZRS-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4e889952727717c236c9cae7a8f32b7ecc1477e8 --- /dev/null +++ b/structures_3d/KRHYYFGTRYWZRS-UHFFFAOYSA-M.pdb @@ -0,0 +1,2 @@ +HETATM 1 F1 UNL 1 0.000 0.000 0.000 1.00 0.00 F1- +END diff --git a/structures_3d/KRHYYFGTRYWZRS-UHFFFAOYSA-M.sdf b/structures_3d/KRHYYFGTRYWZRS-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3eb5ae6d9c990a84ad4743b4529993083d6c9883 --- /dev/null +++ b/structures_3d/KRHYYFGTRYWZRS-UHFFFAOYSA-M.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/KRHYYFGTRYWZRS-UHFFFAOYSA-M.xyz b/structures_3d/KRHYYFGTRYWZRS-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2bf42e0ea45bc615d8bf30d34abfce6966120f5b --- /dev/null +++ b/structures_3d/KRHYYFGTRYWZRS-UHFFFAOYSA-M.xyz @@ -0,0 +1,3 @@ +1 + +F 0.000000 0.000000 0.000000 diff --git a/structures_3d/KRLPMWSEXDOEDH-UHFFFAOYSA-N.pdb b/structures_3d/KRLPMWSEXDOEDH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8659c9988606e44fc17c23be75159e044b112e56 --- /dev/null +++ b/structures_3d/KRLPMWSEXDOEDH-UHFFFAOYSA-N.pdb @@ -0,0 +1,185 @@ +HETATM 1 N1 UNL 1 -4.368 -4.496 -1.689 1.00 0.00 N +HETATM 2 C1 UNL 1 -3.051 -4.086 -1.222 1.00 0.00 C +HETATM 3 C2 UNL 1 -2.313 -3.171 -2.207 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.075 -1.876 -2.513 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.162 -0.735 -2.998 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.738 0.276 -1.917 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.895 -0.385 -0.808 1.00 0.00 C +HETATM 8 O1 UNL 1 -1.401 -0.953 0.162 1.00 0.00 O +HETATM 9 N2 UNL 1 0.467 -0.361 -0.995 1.00 0.00 N +HETATM 10 C7 UNL 1 1.379 -0.930 -0.001 1.00 0.00 C +HETATM 11 C8 UNL 1 2.749 -0.237 -0.080 1.00 0.00 C +HETATM 12 O2 UNL 1 3.086 0.448 -1.046 1.00 0.00 O +HETATM 13 N3 UNL 1 3.566 -0.468 1.011 1.00 0.00 N +HETATM 14 C9 UNL 1 4.790 0.311 1.216 1.00 0.00 C +HETATM 15 C10 UNL 1 6.045 -0.073 0.390 1.00 0.00 C +HETATM 16 O3 UNL 1 6.899 0.790 0.144 1.00 0.00 O +HETATM 17 N4 UNL 1 6.322 -1.389 0.104 1.00 0.00 N +HETATM 18 C11 UNL 1 5.454 -2.545 0.231 1.00 0.00 C +HETATM 19 C12 UNL 1 6.288 -3.736 -0.234 1.00 0.00 C +HETATM 20 C13 UNL 1 7.315 -3.105 -1.171 1.00 0.00 C +HETATM 21 C14 UNL 1 7.579 -1.736 -0.547 1.00 0.00 C +HETATM 22 C15 UNL 1 8.715 -1.828 0.497 1.00 0.00 C +HETATM 23 O4 UNL 1 8.646 -2.536 1.500 1.00 0.00 O +HETATM 24 N5 UNL 1 9.837 -1.072 0.190 1.00 0.00 N +HETATM 25 C16 UNL 1 10.915 -0.953 1.194 1.00 0.00 C +HETATM 26 C17 UNL 1 11.703 -2.264 1.378 1.00 0.00 C +HETATM 27 O5 UNL 1 12.392 -2.502 2.367 1.00 0.00 O +HETATM 28 N6 UNL 1 11.746 -3.100 0.289 1.00 0.00 N +HETATM 29 C18 UNL 1 11.940 0.123 0.787 1.00 0.00 C +HETATM 30 C19 UNL 1 11.404 1.527 0.939 1.00 0.00 C +HETATM 31 C20 UNL 1 11.205 2.072 2.218 1.00 0.00 C +HETATM 32 C21 UNL 1 10.713 3.370 2.361 1.00 0.00 C +HETATM 33 C22 UNL 1 10.417 4.124 1.234 1.00 0.00 C +HETATM 34 C23 UNL 1 10.614 3.605 -0.041 1.00 0.00 C +HETATM 35 C24 UNL 1 11.117 2.310 -0.190 1.00 0.00 C +HETATM 36 O6 UNL 1 9.926 5.382 1.422 1.00 0.00 O +HETATM 37 C25 UNL 1 5.176 0.257 2.693 1.00 0.00 C +HETATM 38 C26 UNL 1 1.528 -2.446 -0.191 1.00 0.00 C +HETATM 39 O7 UNL 1 0.363 -3.171 0.195 1.00 0.00 O +HETATM 40 N7 UNL 1 -2.900 0.897 -1.293 1.00 0.00 N +HETATM 41 C27 UNL 1 -2.878 2.201 -0.826 1.00 0.00 C +HETATM 42 O8 UNL 1 -1.940 2.961 -1.033 1.00 0.00 O +HETATM 43 C28 UNL 1 -4.087 2.535 0.081 1.00 0.00 C +HETATM 44 N8 UNL 1 -5.236 1.699 -0.279 1.00 0.00 N +HETATM 45 C29 UNL 1 -6.013 1.055 0.656 1.00 0.00 C +HETATM 46 O9 UNL 1 -5.753 1.054 1.861 1.00 0.00 O +HETATM 47 C30 UNL 1 -7.225 0.296 0.080 1.00 0.00 C +HETATM 48 N9 UNL 1 -8.029 -0.185 1.199 1.00 0.00 N +HETATM 49 C31 UNL 1 -9.387 -0.368 1.099 1.00 0.00 C +HETATM 50 O10 UNL 1 -10.004 -0.208 0.041 1.00 0.00 O +HETATM 51 C32 UNL 1 -10.073 -0.826 2.400 1.00 0.00 C +HETATM 52 N10 UNL 1 -11.518 -0.770 2.211 1.00 0.00 N +HETATM 53 C33 UNL 1 -12.250 0.297 2.681 1.00 0.00 C +HETATM 54 O11 UNL 1 -11.807 1.155 3.438 1.00 0.00 O +HETATM 55 C34 UNL 1 -13.685 0.292 2.224 1.00 0.00 C +HETATM 56 C35 UNL 1 -9.651 -2.248 2.755 1.00 0.00 C +HETATM 57 C36 UNL 1 -6.774 -0.866 -0.800 1.00 0.00 C +HETATM 58 C37 UNL 1 -4.466 4.020 0.205 1.00 0.00 C +HETATM 59 C38 UNL 1 -4.187 4.981 -0.966 1.00 0.00 C +HETATM 60 C39 UNL 1 -4.705 4.596 -2.348 1.00 0.00 C +HETATM 61 N11 UNL 1 -6.158 4.539 -2.371 1.00 0.00 N +HETATM 62 C40 UNL 1 -6.872 3.395 -2.390 1.00 0.00 C +HETATM 63 N12 UNL 1 -6.498 2.249 -2.833 1.00 0.00 N +HETATM 64 N13 UNL 1 -8.068 3.542 -1.793 1.00 0.00 N +HETATM 65 H1 UNL 1 -4.982 -3.684 -1.772 1.00 0.00 H +HETATM 66 H2 UNL 1 -4.306 -4.899 -2.625 1.00 0.00 H +HETATM 67 H3 UNL 1 -3.152 -3.580 -0.250 1.00 0.00 H +HETATM 68 H4 UNL 1 -2.450 -4.986 -1.048 1.00 0.00 H +HETATM 69 H5 UNL 1 -2.122 -3.711 -3.143 1.00 0.00 H +HETATM 70 H6 UNL 1 -1.335 -2.937 -1.781 1.00 0.00 H +HETATM 71 H7 UNL 1 -3.804 -2.100 -3.303 1.00 0.00 H +HETATM 72 H8 UNL 1 -3.666 -1.573 -1.645 1.00 0.00 H +HETATM 73 H9 UNL 1 -2.716 -0.180 -3.764 1.00 0.00 H +HETATM 74 H10 UNL 1 -1.276 -1.151 -3.487 1.00 0.00 H +HETATM 75 H11 UNL 1 -1.136 1.060 -2.388 1.00 0.00 H +HETATM 76 H12 UNL 1 0.879 0.231 -1.713 1.00 0.00 H +HETATM 77 H13 UNL 1 0.954 -0.722 0.990 1.00 0.00 H +HETATM 78 H14 UNL 1 3.123 -0.827 1.847 1.00 0.00 H +HETATM 79 H15 UNL 1 4.549 1.348 0.949 1.00 0.00 H +HETATM 80 H16 UNL 1 5.105 -2.662 1.261 1.00 0.00 H +HETATM 81 H17 UNL 1 4.601 -2.406 -0.442 1.00 0.00 H +HETATM 82 H18 UNL 1 6.788 -4.206 0.620 1.00 0.00 H +HETATM 83 H19 UNL 1 5.678 -4.498 -0.728 1.00 0.00 H +HETATM 84 H20 UNL 1 8.208 -3.725 -1.279 1.00 0.00 H +HETATM 85 H21 UNL 1 6.862 -2.981 -2.163 1.00 0.00 H +HETATM 86 H22 UNL 1 7.831 -1.002 -1.321 1.00 0.00 H +HETATM 87 H23 UNL 1 9.591 -0.193 -0.259 1.00 0.00 H +HETATM 88 H24 UNL 1 10.441 -0.720 2.155 1.00 0.00 H +HETATM 89 H25 UNL 1 12.167 -4.002 0.471 1.00 0.00 H +HETATM 90 H26 UNL 1 10.955 -3.081 -0.340 1.00 0.00 H +HETATM 91 H27 UNL 1 12.849 0.045 1.397 1.00 0.00 H +HETATM 92 H28 UNL 1 12.262 -0.046 -0.249 1.00 0.00 H +HETATM 93 H29 UNL 1 11.431 1.491 3.109 1.00 0.00 H +HETATM 94 H30 UNL 1 10.557 3.788 3.349 1.00 0.00 H +HETATM 95 H31 UNL 1 10.401 4.195 -0.926 1.00 0.00 H +HETATM 96 H32 UNL 1 11.277 1.915 -1.192 1.00 0.00 H +HETATM 97 H33 UNL 1 9.582 5.698 0.571 1.00 0.00 H +HETATM 98 H34 UNL 1 6.062 0.874 2.894 1.00 0.00 H +HETATM 99 H35 UNL 1 5.406 -0.768 3.012 1.00 0.00 H +HETATM 100 H36 UNL 1 4.359 0.625 3.320 1.00 0.00 H +HETATM 101 H37 UNL 1 1.747 -2.691 -1.238 1.00 0.00 H +HETATM 102 H38 UNL 1 2.350 -2.840 0.415 1.00 0.00 H +HETATM 103 H39 UNL 1 -0.331 -2.544 0.504 1.00 0.00 H +HETATM 104 H40 UNL 1 -3.509 0.290 -0.754 1.00 0.00 H +HETATM 105 H41 UNL 1 -3.771 2.210 1.081 1.00 0.00 H +HETATM 106 H42 UNL 1 -5.613 1.772 -1.227 1.00 0.00 H +HETATM 107 H43 UNL 1 -7.830 0.997 -0.501 1.00 0.00 H +HETATM 108 H44 UNL 1 -7.586 -0.146 2.114 1.00 0.00 H +HETATM 109 H45 UNL 1 -9.773 -0.140 3.206 1.00 0.00 H +HETATM 110 H46 UNL 1 -11.857 -1.210 1.365 1.00 0.00 H +HETATM 111 H47 UNL 1 -14.098 1.301 2.311 1.00 0.00 H +HETATM 112 H48 UNL 1 -14.266 -0.389 2.851 1.00 0.00 H +HETATM 113 H49 UNL 1 -13.760 -0.016 1.178 1.00 0.00 H +HETATM 114 H50 UNL 1 -10.159 -2.587 3.662 1.00 0.00 H +HETATM 115 H51 UNL 1 -9.900 -2.947 1.948 1.00 0.00 H +HETATM 116 H52 UNL 1 -8.570 -2.311 2.929 1.00 0.00 H +HETATM 117 H53 UNL 1 -7.634 -1.413 -1.203 1.00 0.00 H +HETATM 118 H54 UNL 1 -6.170 -0.524 -1.643 1.00 0.00 H +HETATM 119 H55 UNL 1 -6.170 -1.581 -0.228 1.00 0.00 H +HETATM 120 H56 UNL 1 -5.524 4.104 0.478 1.00 0.00 H +HETATM 121 H57 UNL 1 -3.913 4.427 1.062 1.00 0.00 H +HETATM 122 H58 UNL 1 -4.608 5.958 -0.692 1.00 0.00 H +HETATM 123 H59 UNL 1 -3.105 5.152 -1.034 1.00 0.00 H +HETATM 124 H60 UNL 1 -4.232 3.680 -2.703 1.00 0.00 H +HETATM 125 H61 UNL 1 -4.399 5.382 -3.049 1.00 0.00 H +HETATM 126 H62 UNL 1 -6.580 5.252 -1.782 1.00 0.00 H +HETATM 127 H63 UNL 1 -5.609 2.370 -3.328 1.00 0.00 H +HETATM 128 H64 UNL 1 -8.586 4.366 -2.070 1.00 0.00 H +HETATM 129 H65 UNL 1 -8.654 2.715 -1.913 1.00 0.00 H +CONECT 1 2 65 66 +CONECT 2 3 67 68 +CONECT 3 4 69 70 +CONECT 4 5 71 72 +CONECT 5 6 73 74 +CONECT 6 7 40 75 +CONECT 7 8 8 9 +CONECT 9 10 76 +CONECT 10 11 38 77 +CONECT 11 12 12 13 +CONECT 13 14 78 +CONECT 14 15 37 79 +CONECT 15 16 16 17 +CONECT 17 18 21 +CONECT 18 19 80 81 +CONECT 19 20 82 83 +CONECT 20 21 84 85 +CONECT 21 22 86 +CONECT 22 23 23 24 +CONECT 24 25 87 +CONECT 25 26 29 88 +CONECT 26 27 27 28 +CONECT 28 89 90 +CONECT 29 30 91 92 +CONECT 30 31 35 35 +CONECT 31 32 32 93 +CONECT 32 33 94 +CONECT 33 34 34 36 +CONECT 34 35 95 +CONECT 35 96 +CONECT 36 97 +CONECT 37 98 99 100 +CONECT 38 39 101 102 +CONECT 39 103 +CONECT 40 41 104 +CONECT 41 42 42 43 +CONECT 43 44 58 105 +CONECT 44 45 106 +CONECT 45 46 46 47 +CONECT 47 48 57 107 +CONECT 48 49 108 +CONECT 49 50 50 51 +CONECT 51 52 56 109 +CONECT 52 53 110 +CONECT 53 54 54 55 +CONECT 55 111 112 113 +CONECT 56 114 115 116 +CONECT 57 117 118 119 +CONECT 58 59 120 121 +CONECT 59 60 122 123 +CONECT 60 61 124 125 +CONECT 61 62 126 +CONECT 62 63 63 64 +CONECT 63 127 +CONECT 64 128 129 +END diff --git a/structures_3d/KRLPMWSEXDOEDH-UHFFFAOYSA-N.sdf b/structures_3d/KRLPMWSEXDOEDH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..afe5d75c0489a39a8eea5f68976692747f4e1fd5 --- /dev/null +++ b/structures_3d/KRLPMWSEXDOEDH-UHFFFAOYSA-N.sdf @@ -0,0 +1,264 @@ + + RDKit 3D + +129130 0 0 0 0 0 0 0 0999 V2000 + -4.3680 -4.4956 -1.6894 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0511 -4.0859 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3127 -3.1711 -2.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0753 -1.8763 -2.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1617 -0.7352 -2.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7377 0.2764 -1.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8947 -0.3848 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4013 -0.9531 0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4672 -0.3607 -0.9952 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3785 -0.9302 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7487 -0.2366 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0857 0.4481 -1.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5660 -0.4677 1.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7902 0.3113 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0447 -0.0731 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8991 0.7901 0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3220 -1.3893 0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4537 -2.5447 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2879 -3.7357 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3147 -3.1054 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5794 -1.7363 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7146 -1.8284 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6464 -2.5364 1.4999 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8372 -1.0716 0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9153 -0.9531 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7031 -2.2639 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3921 -2.5017 2.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7461 -3.0999 0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9400 0.1232 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4044 1.5272 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2053 2.0725 2.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7129 3.3697 2.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4170 4.1237 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6140 3.6049 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1167 2.3099 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9261 5.3820 1.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1761 0.2574 2.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5279 -2.4464 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3635 -3.1713 0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9001 0.8972 -1.2931 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8777 2.2010 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9400 2.9610 -1.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0870 2.5348 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2357 1.6990 -0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0127 1.0552 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7535 1.0539 1.8609 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2249 0.2959 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0286 -0.1853 1.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3872 -0.3678 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0036 -0.2079 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0728 -0.8260 2.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5184 -0.7703 2.2109 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2500 0.2972 2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8067 1.1548 3.4376 O 0 0 0 0 0 0 0 0 0 0 0 0 + -13.6847 0.2917 2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6509 -2.2483 2.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7744 -0.8661 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4663 4.0204 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1867 4.9808 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7049 4.5963 -2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1582 4.5391 -2.3709 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8725 3.3954 -2.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4976 2.2493 -2.8329 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0678 3.5417 -1.7933 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9816 -3.6845 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3064 -4.8989 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1520 -3.5796 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4496 -4.9855 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1216 -3.7112 -3.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3347 -2.9372 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8043 -2.0999 -3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6663 -1.5729 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7160 -0.1796 -3.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2757 -1.1511 -3.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1359 1.0601 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8794 0.2312 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9538 -0.7218 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1227 -0.8265 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5494 1.3477 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1054 -2.6620 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6006 -2.4064 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7883 -4.2055 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6780 -4.4977 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2084 -3.7252 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8620 -2.9806 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8313 -1.0024 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5912 -0.1931 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4407 -0.7200 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1673 -4.0024 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9553 -3.0807 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8489 0.0445 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2622 -0.0459 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4308 1.4906 3.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5565 3.7877 3.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4013 4.1955 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2770 1.9152 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5821 5.6983 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0624 0.8739 2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4065 -0.7679 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3586 0.6247 3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7469 -2.6912 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3504 -2.8404 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3308 -2.5438 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5085 0.2898 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7706 2.2101 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6129 1.7717 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8299 0.9970 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5856 -0.1456 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7728 -0.1403 3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8570 -1.2103 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.0975 1.3014 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2657 -0.3892 2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7596 -0.0163 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1587 -2.5873 3.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9003 -2.9466 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5701 -2.3115 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6341 -1.4135 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1702 -0.5244 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1696 -1.5812 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5241 4.1045 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9127 4.4270 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6084 5.9585 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1050 5.1524 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2317 3.6798 -2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3990 5.3820 -3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5804 5.2516 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6088 2.3695 -3.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5859 4.3657 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6541 2.7146 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 22 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 25 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 33 36 1 0 + 14 37 1 0 + 10 38 1 0 + 38 39 1 0 + 6 40 1 0 + 40 41 1 0 + 41 42 2 0 + 41 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 2 0 + 45 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 2 0 + 49 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 2 0 + 53 55 1 0 + 51 56 1 0 + 47 57 1 0 + 43 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 2 3 + 62 64 1 0 + 21 17 1 0 + 35 30 2 0 + 1 65 1 0 + 1 66 1 0 + 2 67 1 0 + 2 68 1 0 + 3 69 1 0 + 3 70 1 0 + 4 71 1 0 + 4 72 1 0 + 5 73 1 0 + 5 74 1 0 + 6 75 1 0 + 9 76 1 0 + 10 77 1 0 + 13 78 1 0 + 14 79 1 0 + 18 80 1 0 + 18 81 1 0 + 19 82 1 0 + 19 83 1 0 + 20 84 1 0 + 20 85 1 0 + 21 86 1 0 + 24 87 1 0 + 25 88 1 0 + 28 89 1 0 + 28 90 1 0 + 29 91 1 0 + 29 92 1 0 + 31 93 1 0 + 32 94 1 0 + 34 95 1 0 + 35 96 1 0 + 36 97 1 0 + 37 98 1 0 + 37 99 1 0 + 37100 1 0 + 38101 1 0 + 38102 1 0 + 39103 1 0 + 40104 1 0 + 43105 1 0 + 44106 1 0 + 47107 1 0 + 48108 1 0 + 51109 1 0 + 52110 1 0 + 55111 1 0 + 55112 1 0 + 55113 1 0 + 56114 1 0 + 56115 1 0 + 56116 1 0 + 57117 1 0 + 57118 1 0 + 57119 1 0 + 58120 1 0 + 58121 1 0 + 59122 1 0 + 59123 1 0 + 60124 1 0 + 60125 1 0 + 61126 1 0 + 63127 1 0 + 64128 1 0 + 64129 1 0 +M END diff --git a/structures_3d/KRLPMWSEXDOEDH-UHFFFAOYSA-N.xyz b/structures_3d/KRLPMWSEXDOEDH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ed7b6d72521420addd080144fe694e10df026bec --- /dev/null +++ b/structures_3d/KRLPMWSEXDOEDH-UHFFFAOYSA-N.xyz @@ -0,0 +1,131 @@ +129 + +N -4.368007 -4.495554 -1.689390 +C -3.051055 -4.085930 -1.221503 +C -2.312717 -3.171121 -2.207112 +C -3.075289 -1.876334 -2.513062 +C -2.161677 -0.735243 -2.997642 +C -1.737713 0.276365 -1.916508 +C -0.894722 -0.384847 -0.808315 +O -1.401300 -0.953132 0.162301 +N 0.467249 -0.360663 -0.995168 +C 1.378516 -0.930152 -0.001349 +C 2.748702 -0.236616 -0.080401 +O 3.085656 0.448143 -1.045520 +N 3.565975 -0.467732 1.010630 +C 4.790235 0.311318 1.216293 +C 6.044664 -0.073076 0.390248 +O 6.899065 0.790111 0.143874 +N 6.322034 -1.389316 0.104494 +C 5.453678 -2.544653 0.230777 +C 6.287924 -3.735724 -0.233907 +C 7.314676 -3.105428 -1.171290 +C 7.579367 -1.736268 -0.546789 +C 8.714598 -1.828381 0.496535 +O 8.646409 -2.536401 1.499856 +N 9.837198 -1.071628 0.189527 +C 10.915299 -0.953130 1.193603 +C 11.703062 -2.263874 1.378046 +O 12.392093 -2.501659 2.366709 +N 11.746092 -3.099948 0.288998 +C 11.940042 0.123154 0.787217 +C 11.404378 1.527250 0.939024 +C 11.205334 2.072480 2.217623 +C 10.712940 3.369737 2.361243 +C 10.416957 4.123701 1.234213 +C 10.614010 3.604949 -0.041225 +C 11.116720 2.309893 -0.190040 +O 9.926130 5.381960 1.421828 +C 5.176102 0.257361 2.692621 +C 1.527886 -2.446358 -0.190626 +O 0.363468 -3.171303 0.194897 +N -2.900086 0.897179 -1.293096 +C -2.877736 2.200995 -0.825923 +O -1.940011 2.961030 -1.033032 +C -4.087026 2.534838 0.080631 +N -5.235718 1.699006 -0.278893 +C -6.012715 1.055167 0.655721 +O -5.753479 1.053876 1.860868 +C -7.224910 0.295892 0.080048 +N -8.028603 -0.185268 1.199495 +C -9.387181 -0.367822 1.099294 +O -10.003621 -0.207889 0.041408 +C -10.072788 -0.825958 2.400042 +N -11.518379 -0.770306 2.210923 +C -12.249975 0.297220 2.680619 +O -11.806750 1.154818 3.437576 +C -13.684696 0.291688 2.224198 +C -9.650944 -2.248288 2.755106 +C -6.774371 -0.866117 -0.800454 +C -4.466333 4.020407 0.204557 +C -4.186722 4.980795 -0.965604 +C -4.704943 4.596327 -2.348065 +N -6.158207 4.539093 -2.370872 +C -6.872464 3.395375 -2.390226 +N -6.497617 2.249269 -2.832904 +N -8.067817 3.541731 -1.793253 +H -4.981591 -3.684474 -1.771526 +H -4.306416 -4.898889 -2.625378 +H -3.152001 -3.579574 -0.250015 +H -2.449586 -4.985537 -1.048463 +H -2.121607 -3.711201 -3.143070 +H -1.334690 -2.937237 -1.780767 +H -3.804267 -2.099878 -3.303110 +H -3.666263 -1.572893 -1.644532 +H -2.716004 -0.179606 -3.764185 +H -1.275716 -1.151069 -3.487363 +H -1.135914 1.060056 -2.387877 +H 0.879424 0.231185 -1.713246 +H 0.953787 -0.721777 0.990482 +H 3.122738 -0.826508 1.846852 +H 4.549403 1.347651 0.949189 +H 5.105406 -2.662047 1.260573 +H 4.600578 -2.406449 -0.442012 +H 6.788263 -4.205512 0.620124 +H 5.678001 -4.497720 -0.727882 +H 8.208381 -3.725240 -1.279241 +H 6.861994 -2.980575 -2.163276 +H 7.831337 -1.002352 -1.321245 +H 9.591212 -0.193072 -0.258717 +H 10.440677 -0.720049 2.155434 +H 12.167279 -4.002443 0.470693 +H 10.955280 -3.080679 -0.340106 +H 12.848855 0.044520 1.396859 +H 12.262211 -0.045928 -0.248639 +H 11.430799 1.490635 3.109384 +H 10.556503 3.787655 3.348877 +H 10.401269 4.195470 -0.925744 +H 11.276974 1.915232 -1.192032 +H 9.582105 5.698331 0.570831 +H 6.062372 0.873873 2.893808 +H 5.406473 -0.767864 3.012018 +H 4.358611 0.624695 3.320434 +H 1.746873 -2.691223 -1.237853 +H 2.350369 -2.840438 0.414560 +H -0.330819 -2.543784 0.503729 +H -3.508524 0.289850 -0.753697 +H -3.770602 2.210055 1.081463 +H -5.612914 1.771690 -1.226686 +H -7.829860 0.997028 -0.501411 +H -7.585552 -0.145606 2.114466 +H -9.772848 -0.140282 3.205598 +H -11.857037 -1.210250 1.365053 +H -14.097548 1.301396 2.310908 +H -14.265683 -0.389217 2.851420 +H -13.759606 -0.016255 1.178087 +H -10.158658 -2.587309 3.662286 +H -9.900333 -2.946577 1.947639 +H -8.570146 -2.311495 2.929370 +H -7.634073 -1.413477 -1.203370 +H -6.170166 -0.524388 -1.642746 +H -6.169619 -1.581210 -0.228262 +H -5.524050 4.104478 0.478085 +H -3.912749 4.427014 1.062396 +H -4.608351 5.958486 -0.691662 +H -3.104996 5.152428 -1.034081 +H -4.231651 3.679796 -2.702624 +H -4.399002 5.382047 -3.049019 +H -6.580390 5.251628 -1.782286 +H -5.608810 2.369536 -3.328025 +H -8.585935 4.365710 -2.069557 +H -8.654075 2.714635 -1.913454 diff --git a/structures_3d/KRMDCWKBEZIMAB-UHFFFAOYSA-N.pdb b/structures_3d/KRMDCWKBEZIMAB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c8c62e9a364a36d52f72d801f09edcd6a1280ab8 --- /dev/null +++ b/structures_3d/KRMDCWKBEZIMAB-UHFFFAOYSA-N.pdb @@ -0,0 +1,65 @@ +HETATM 1 C1 UNL 1 -4.779 0.410 -0.962 1.00 0.00 C +HETATM 2 N1 UNL 1 -3.751 0.187 0.058 1.00 0.00 N +HETATM 3 C2 UNL 1 -2.893 -0.951 -0.332 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.632 -1.149 0.533 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.725 0.057 0.537 1.00 0.00 C +HETATM 6 C5 UNL 1 0.516 0.180 0.014 1.00 0.00 C +HETATM 7 C6 UNL 1 1.245 1.457 0.248 1.00 0.00 C +HETATM 8 C7 UNL 1 0.607 2.665 -0.105 1.00 0.00 C +HETATM 9 C8 UNL 1 1.235 3.898 0.067 1.00 0.00 C +HETATM 10 C9 UNL 1 2.521 3.948 0.584 1.00 0.00 C +HETATM 11 C10 UNL 1 3.176 2.764 0.922 1.00 0.00 C +HETATM 12 C11 UNL 1 2.558 1.504 0.764 1.00 0.00 C +HETATM 13 C12 UNL 1 3.410 0.300 1.135 1.00 0.00 C +HETATM 14 C13 UNL 1 2.756 -1.078 1.282 1.00 0.00 C +HETATM 15 C14 UNL 1 2.243 -1.605 -0.034 1.00 0.00 C +HETATM 16 C15 UNL 1 2.851 -2.701 -0.661 1.00 0.00 C +HETATM 17 C16 UNL 1 2.389 -3.152 -1.898 1.00 0.00 C +HETATM 18 C17 UNL 1 1.322 -2.509 -2.523 1.00 0.00 C +HETATM 19 C18 UNL 1 0.708 -1.418 -1.907 1.00 0.00 C +HETATM 20 C19 UNL 1 1.155 -0.971 -0.656 1.00 0.00 C +HETATM 21 C20 UNL 1 -4.384 -0.027 1.360 1.00 0.00 C +HETATM 22 H1 UNL 1 -5.439 -0.458 -1.081 1.00 0.00 H +HETATM 23 H2 UNL 1 -4.319 0.630 -1.932 1.00 0.00 H +HETATM 24 H3 UNL 1 -5.395 1.279 -0.706 1.00 0.00 H +HETATM 25 H4 UNL 1 -2.556 -0.801 -1.367 1.00 0.00 H +HETATM 26 H5 UNL 1 -3.474 -1.883 -0.327 1.00 0.00 H +HETATM 27 H6 UNL 1 -1.112 -2.045 0.179 1.00 0.00 H +HETATM 28 H7 UNL 1 -1.911 -1.374 1.569 1.00 0.00 H +HETATM 29 H8 UNL 1 -1.158 0.904 1.070 1.00 0.00 H +HETATM 30 H9 UNL 1 -0.395 2.648 -0.531 1.00 0.00 H +HETATM 31 H10 UNL 1 0.719 4.814 -0.210 1.00 0.00 H +HETATM 32 H11 UNL 1 3.020 4.904 0.717 1.00 0.00 H +HETATM 33 H12 UNL 1 4.192 2.825 1.310 1.00 0.00 H +HETATM 34 H13 UNL 1 3.885 0.523 2.100 1.00 0.00 H +HETATM 35 H14 UNL 1 4.217 0.231 0.392 1.00 0.00 H +HETATM 36 H15 UNL 1 3.502 -1.775 1.685 1.00 0.00 H +HETATM 37 H16 UNL 1 1.944 -1.055 2.021 1.00 0.00 H +HETATM 38 H17 UNL 1 3.694 -3.204 -0.194 1.00 0.00 H +HETATM 39 H18 UNL 1 2.868 -4.000 -2.380 1.00 0.00 H +HETATM 40 H19 UNL 1 0.970 -2.853 -3.492 1.00 0.00 H +HETATM 41 H20 UNL 1 -0.117 -0.914 -2.403 1.00 0.00 H +HETATM 42 H21 UNL 1 -3.639 -0.080 2.160 1.00 0.00 H +HETATM 43 H22 UNL 1 -4.986 -0.942 1.382 1.00 0.00 H +HETATM 44 H23 UNL 1 -5.036 0.817 1.613 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 21 +CONECT 3 4 25 26 +CONECT 4 5 27 28 +CONECT 5 6 6 29 +CONECT 6 7 20 +CONECT 7 8 8 12 +CONECT 8 9 30 +CONECT 9 10 10 31 +CONECT 10 11 32 +CONECT 11 12 12 33 +CONECT 12 13 +CONECT 13 14 34 35 +CONECT 14 15 36 37 +CONECT 15 16 16 20 +CONECT 16 17 38 +CONECT 17 18 18 39 +CONECT 18 19 40 +CONECT 19 20 20 41 +CONECT 21 42 43 44 +END diff --git a/structures_3d/KRMDCWKBEZIMAB-UHFFFAOYSA-N.sdf b/structures_3d/KRMDCWKBEZIMAB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2775803312e682ab83c17d976b6d5da68eb6a4e8 --- /dev/null +++ b/structures_3d/KRMDCWKBEZIMAB-UHFFFAOYSA-N.sdf @@ -0,0 +1,95 @@ + + RDKit 3D + + 44 46 0 0 0 0 0 0 0 0999 V2000 + -4.7792 0.4095 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7514 0.1866 0.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8930 -0.9512 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6324 -1.1492 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7255 0.0571 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5161 0.1803 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2454 1.4573 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6069 2.6650 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2346 3.8983 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5210 3.9477 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1763 2.7641 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5581 1.5037 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4096 0.3002 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7556 -1.0779 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2427 -1.6046 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8513 -2.7007 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3887 -3.1517 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3216 -2.5089 -2.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7082 -1.4184 -1.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1551 -0.9711 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3841 -0.0270 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4387 -0.4578 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3194 0.6302 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3947 1.2792 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5557 -0.8013 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4743 -1.8829 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1116 -2.0452 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9113 -1.3738 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1582 0.9044 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3949 2.6480 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7192 4.8135 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0203 4.9036 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1917 2.8250 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8850 0.5234 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2166 0.2309 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5023 -1.7746 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9442 -1.0547 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6943 -3.2042 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8683 -3.9998 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9700 -2.8530 -3.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1167 -0.9141 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6392 -0.0805 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9862 -0.9425 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0363 0.8171 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 3 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 2 21 1 0 + 20 6 1 0 + 12 7 1 0 + 20 15 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 3 25 1 0 + 3 26 1 0 + 4 27 1 0 + 4 28 1 0 + 5 29 1 0 + 8 30 1 0 + 9 31 1 0 + 10 32 1 0 + 11 33 1 0 + 13 34 1 0 + 13 35 1 0 + 14 36 1 0 + 14 37 1 0 + 16 38 1 0 + 17 39 1 0 + 18 40 1 0 + 19 41 1 0 + 21 42 1 0 + 21 43 1 0 + 21 44 1 0 +M END diff --git a/structures_3d/KRMDCWKBEZIMAB-UHFFFAOYSA-N.xyz b/structures_3d/KRMDCWKBEZIMAB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..97dc4dc47ae2d7ae0d1f3009daad46459074fe13 --- /dev/null +++ b/structures_3d/KRMDCWKBEZIMAB-UHFFFAOYSA-N.xyz @@ -0,0 +1,46 @@ +44 + +C -4.779248 0.409519 -0.962044 +N -3.751356 0.186558 0.057613 +C -2.893000 -0.951153 -0.332415 +C -1.632389 -1.149223 0.532514 +C -0.725454 0.057115 0.536853 +C 0.516092 0.180325 0.014111 +C 1.245350 1.457307 0.247529 +C 0.606938 2.664982 -0.105099 +C 1.234588 3.898261 0.067413 +C 2.520998 3.947750 0.584419 +C 3.176286 2.764137 0.922041 +C 2.558092 1.503711 0.764410 +C 3.409632 0.300150 1.134759 +C 2.755644 -1.077879 1.282494 +C 2.242717 -1.604580 -0.034456 +C 2.851251 -2.700698 -0.661031 +C 2.388660 -3.151652 -1.898329 +C 1.321586 -2.508856 -2.523084 +C 0.708237 -1.418447 -1.906504 +C 1.155070 -0.971077 -0.656264 +C -4.384144 -0.026987 1.360282 +H -5.438746 -0.457841 -1.081049 +H -4.319353 0.630215 -1.931839 +H -5.394732 1.279151 -0.705613 +H -2.555710 -0.801309 -1.366901 +H -3.474273 -1.882893 -0.327275 +H -1.111648 -2.045245 0.179116 +H -1.911251 -1.373804 1.568556 +H -1.158186 0.904391 1.069925 +H -0.394948 2.648016 -0.531389 +H 0.719204 4.813545 -0.209578 +H 3.020293 4.903626 0.716643 +H 4.191744 2.824959 1.310288 +H 3.884983 0.523417 2.099880 +H 4.216566 0.230935 0.392205 +H 3.502274 -1.774647 1.684762 +H 1.944205 -1.054747 2.020726 +H 3.694315 -3.204203 -0.194268 +H 2.868262 -3.999834 -2.379994 +H 0.969958 -2.852989 -3.491854 +H -0.116730 -0.914113 -2.403167 +H -3.639227 -0.080488 2.160064 +H -4.986249 -0.942458 1.382486 +H -5.036301 0.817055 1.613064 diff --git a/structures_3d/KRUDLUOPEABMHU-UHFFFAOYSA-N.pdb b/structures_3d/KRUDLUOPEABMHU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..935c19d0a0474c797c54e2425117ad57ce77f595 --- /dev/null +++ b/structures_3d/KRUDLUOPEABMHU-UHFFFAOYSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 3.548 1.776 -0.119 1.00 0.00 C +HETATM 2 C2 UNL 1 3.521 0.532 -0.601 1.00 0.00 C +HETATM 3 N1 UNL 1 2.481 -0.338 -0.339 1.00 0.00 N +HETATM 4 C3 UNL 1 2.438 -1.636 -0.844 1.00 0.00 C +HETATM 5 C4 UNL 1 1.280 -2.211 -0.399 1.00 0.00 C +HETATM 6 N2 UNL 1 0.628 -1.259 0.363 1.00 0.00 N1+ +HETATM 7 C5 UNL 1 1.370 -0.138 0.397 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.651 -1.428 1.054 1.00 0.00 C +HETATM 9 C7 UNL 1 -1.628 -0.405 0.539 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.018 -0.399 -0.810 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.918 0.558 -1.278 1.00 0.00 C +HETATM 12 F1 UNL 1 -3.265 0.548 -2.570 1.00 0.00 F +HETATM 13 C10 UNL 1 -3.450 1.519 -0.432 1.00 0.00 C +HETATM 14 C11 UNL 1 -3.071 1.511 0.902 1.00 0.00 C +HETATM 15 C12 UNL 1 -2.172 0.564 1.395 1.00 0.00 C +HETATM 16 F2 UNL 1 -3.569 2.431 1.736 1.00 0.00 F +HETATM 17 H1 UNL 1 2.779 2.212 0.504 1.00 0.00 H +HETATM 18 H2 UNL 1 4.390 2.423 -0.355 1.00 0.00 H +HETATM 19 H3 UNL 1 4.336 0.169 -1.226 1.00 0.00 H +HETATM 20 H4 UNL 1 3.244 -1.995 -1.463 1.00 0.00 H +HETATM 21 H5 UNL 1 0.834 -3.182 -0.531 1.00 0.00 H +HETATM 22 H6 UNL 1 1.107 0.768 0.928 1.00 0.00 H +HETATM 23 H7 UNL 1 -1.040 -2.438 0.885 1.00 0.00 H +HETATM 24 H8 UNL 1 -0.469 -1.310 2.128 1.00 0.00 H +HETATM 25 H9 UNL 1 -1.634 -1.132 -1.514 1.00 0.00 H +HETATM 26 H10 UNL 1 -4.149 2.259 -0.804 1.00 0.00 H +HETATM 27 H11 UNL 1 -1.920 0.601 2.452 1.00 0.00 H +CONECT 1 2 2 17 18 +CONECT 2 3 19 +CONECT 3 4 7 +CONECT 4 5 5 20 +CONECT 5 6 21 +CONECT 6 7 7 8 +CONECT 7 22 +CONECT 8 9 23 24 +CONECT 9 10 10 15 +CONECT 10 11 25 +CONECT 11 12 13 13 +CONECT 13 14 26 +CONECT 14 15 15 16 +CONECT 15 27 +END diff --git a/structures_3d/KRUDLUOPEABMHU-UHFFFAOYSA-N.sdf b/structures_3d/KRUDLUOPEABMHU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d5f3c793ff36c581b3438a543976125f69056048 --- /dev/null +++ b/structures_3d/KRUDLUOPEABMHU-UHFFFAOYSA-N.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 27 28 0 0 0 0 0 0 0 0999 V2000 + 3.5477 1.7761 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5210 0.5321 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4805 -0.3378 -0.3394 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4377 -1.6363 -0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2796 -2.2109 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6281 -1.2588 0.3631 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3702 -0.1381 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6515 -1.4282 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6282 -0.4047 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0181 -0.3989 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9179 0.5584 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2651 0.5482 -2.5700 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4497 1.5191 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0711 1.5108 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1723 0.5642 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5685 2.4310 1.7363 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7786 2.2115 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3901 2.4226 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3361 0.1691 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2438 -1.9949 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8338 -3.1822 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1073 0.7683 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0404 -2.4382 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4693 -1.3104 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6335 -1.1323 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1495 2.2589 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9196 0.6014 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 11 13 2 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 7 3 1 0 + 15 9 1 0 + 1 17 1 0 + 1 18 1 0 + 2 19 1 0 + 4 20 1 0 + 5 21 1 0 + 7 22 1 0 + 8 23 1 0 + 8 24 1 0 + 10 25 1 0 + 13 26 1 0 + 15 27 1 0 +M CHG 1 6 1 +M END diff --git a/structures_3d/KRUDLUOPEABMHU-UHFFFAOYSA-N.xyz b/structures_3d/KRUDLUOPEABMHU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ac8f4f0980db8eb4edb40aaa969afd7f2e780876 --- /dev/null +++ b/structures_3d/KRUDLUOPEABMHU-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C 3.547741 1.776135 -0.118733 +C 3.521006 0.532076 -0.600864 +N 2.480542 -0.337833 -0.339407 +C 2.437711 -1.636270 -0.844111 +C 1.279604 -2.210936 -0.398597 +N 0.628087 -1.258798 0.363072 +C 1.370197 -0.138099 0.397119 +C -0.651490 -1.428198 1.054425 +C -1.628163 -0.404717 0.538863 +C -2.018144 -0.398891 -0.809780 +C -2.917875 0.558353 -1.277659 +F -3.265130 0.548166 -2.570021 +C -3.449699 1.519114 -0.431906 +C -3.071104 1.510781 0.901726 +C -2.172337 0.564233 1.395006 +F -3.568506 2.431030 1.736272 +H 2.778639 2.211534 0.504441 +H 4.390140 2.422606 -0.355389 +H 4.336134 0.169109 -1.225853 +H 3.243843 -1.994877 -1.462898 +H 0.833808 -3.182217 -0.531399 +H 1.107346 0.768348 0.928350 +H -1.040428 -2.438178 0.885091 +H -0.469328 -1.310442 2.128450 +H -1.633534 -1.132289 -1.514230 +H -4.149468 2.258872 -0.804405 +H -1.919595 0.601388 2.452437 diff --git a/structures_3d/KSCPXAIEIVZJAE-UHFFFAOYSA-N.pdb b/structures_3d/KSCPXAIEIVZJAE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..74ff62771591c3fc1d62abba4a6386afaf599d7d --- /dev/null +++ b/structures_3d/KSCPXAIEIVZJAE-UHFFFAOYSA-N.pdb @@ -0,0 +1,56 @@ +HETATM 1 BR1 UNL 1 -2.492 -0.148 2.820 1.00 0.00 BR +HETATM 2 C1 UNL 1 -2.947 0.496 1.090 1.00 0.00 C +HETATM 3 C2 UNL 1 -2.498 -0.114 -0.096 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.582 -1.317 -0.125 1.00 0.00 C +HETATM 5 N1 UNL 1 -0.065 -1.069 -0.375 1.00 0.00 N1+ +HETATM 6 C4 UNL 1 0.515 -0.206 0.775 1.00 0.00 C +HETATM 7 C5 UNL 1 1.992 0.123 0.732 1.00 0.00 C +HETATM 8 C6 UNL 1 2.971 -0.589 1.450 1.00 0.00 C +HETATM 9 C7 UNL 1 4.323 -0.236 1.360 1.00 0.00 C +HETATM 10 C8 UNL 1 4.719 0.840 0.569 1.00 0.00 C +HETATM 11 C9 UNL 1 3.765 1.575 -0.125 1.00 0.00 C +HETATM 12 C10 UNL 1 2.417 1.226 -0.039 1.00 0.00 C +HETATM 13 BR2 UNL 1 2.554 -2.037 2.608 1.00 0.00 BR +HETATM 14 C11 UNL 1 0.609 -2.440 -0.400 1.00 0.00 C +HETATM 15 C12 UNL 1 0.159 -0.411 -1.726 1.00 0.00 C +HETATM 16 C13 UNL 1 -2.965 0.412 -1.319 1.00 0.00 C +HETATM 17 C14 UNL 1 -3.804 1.526 -1.358 1.00 0.00 C +HETATM 18 C15 UNL 1 -4.209 2.133 -0.175 1.00 0.00 C +HETATM 19 C16 UNL 1 -3.787 1.615 1.047 1.00 0.00 C +HETATM 20 H1 UNL 1 -1.655 -1.904 0.796 1.00 0.00 H +HETATM 21 H2 UNL 1 -1.916 -1.991 -0.927 1.00 0.00 H +HETATM 22 H3 UNL 1 -0.042 0.739 0.766 1.00 0.00 H +HETATM 23 H4 UNL 1 0.254 -0.713 1.707 1.00 0.00 H +HETATM 24 H5 UNL 1 5.082 -0.785 1.915 1.00 0.00 H +HETATM 25 H6 UNL 1 5.770 1.115 0.510 1.00 0.00 H +HETATM 26 H7 UNL 1 4.074 2.431 -0.722 1.00 0.00 H +HETATM 27 H8 UNL 1 1.698 1.845 -0.573 1.00 0.00 H +HETATM 28 H9 UNL 1 1.677 -2.312 -0.593 1.00 0.00 H +HETATM 29 H10 UNL 1 0.435 -2.932 0.560 1.00 0.00 H +HETATM 30 H11 UNL 1 0.160 -3.028 -1.206 1.00 0.00 H +HETATM 31 H12 UNL 1 -0.187 0.624 -1.682 1.00 0.00 H +HETATM 32 H13 UNL 1 -0.395 -0.975 -2.483 1.00 0.00 H +HETATM 33 H14 UNL 1 1.225 -0.443 -1.966 1.00 0.00 H +HETATM 34 H15 UNL 1 -2.697 -0.051 -2.268 1.00 0.00 H +HETATM 35 H16 UNL 1 -4.156 1.917 -2.311 1.00 0.00 H +HETATM 36 H17 UNL 1 -4.869 2.997 -0.201 1.00 0.00 H +HETATM 37 H18 UNL 1 -4.134 2.089 1.965 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 19 19 +CONECT 3 4 16 16 +CONECT 4 5 20 21 +CONECT 5 6 14 15 +CONECT 6 7 22 23 +CONECT 7 8 12 12 +CONECT 8 9 9 13 +CONECT 9 10 24 +CONECT 10 11 11 25 +CONECT 11 12 26 +CONECT 12 27 +CONECT 14 28 29 30 +CONECT 15 31 32 33 +CONECT 16 17 34 +CONECT 17 18 18 35 +CONECT 18 19 36 +CONECT 19 37 +END diff --git a/structures_3d/KSCPXAIEIVZJAE-UHFFFAOYSA-N.sdf b/structures_3d/KSCPXAIEIVZJAE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..88342a59e54f5f80e6ed21575e3e20ff9fce80a3 --- /dev/null +++ b/structures_3d/KSCPXAIEIVZJAE-UHFFFAOYSA-N.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 37 38 0 0 0 0 0 0 0 0999 V2000 + -2.4924 -0.1477 2.8199 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9466 0.4962 1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4984 -0.1143 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5821 -1.3171 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0645 -1.0685 -0.3753 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5154 -0.2061 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9922 0.1230 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9712 -0.5890 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3231 -0.2360 1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7190 0.8397 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7655 1.5751 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4166 1.2255 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5541 -2.0373 2.6079 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6092 -2.4397 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1590 -0.4113 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9649 0.4115 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8044 1.5265 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2089 2.1327 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7870 1.6153 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6550 -1.9043 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9157 -1.9905 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0415 0.7385 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.7133 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0817 -0.7852 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7704 1.1148 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0740 2.4311 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6976 1.8449 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6772 -2.3123 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4351 -2.9317 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1599 -3.0284 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1872 0.6241 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3949 -0.9748 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2254 -0.4435 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6969 -0.0509 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1561 1.9170 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8694 2.9974 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1343 2.0885 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 8 13 1 0 + 5 14 1 0 + 5 15 1 0 + 3 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 2 2 0 + 12 7 2 0 + 4 20 1 0 + 4 21 1 0 + 6 22 1 0 + 6 23 1 0 + 9 24 1 0 + 10 25 1 0 + 11 26 1 0 + 12 27 1 0 + 14 28 1 0 + 14 29 1 0 + 14 30 1 0 + 15 31 1 0 + 15 32 1 0 + 15 33 1 0 + 16 34 1 0 + 17 35 1 0 + 18 36 1 0 + 19 37 1 0 +M CHG 1 5 1 +M END diff --git a/structures_3d/KSCPXAIEIVZJAE-UHFFFAOYSA-N.xyz b/structures_3d/KSCPXAIEIVZJAE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..935ae4ee75170e67172e3295420daa9793128c75 --- /dev/null +++ b/structures_3d/KSCPXAIEIVZJAE-UHFFFAOYSA-N.xyz @@ -0,0 +1,39 @@ +37 + +Br -2.492422 -0.147708 2.819898 +C -2.946604 0.496203 1.090372 +C -2.498375 -0.114328 -0.096474 +C -1.582143 -1.317124 -0.124977 +N -0.064506 -1.068506 -0.375349 +C 0.515403 -0.206102 0.774777 +C 1.992218 0.122970 0.731767 +C 2.971176 -0.589049 1.449916 +C 4.323051 -0.235967 1.359707 +C 4.719020 0.839724 0.568761 +C 3.765467 1.575113 -0.124605 +C 2.416594 1.225547 -0.038917 +Br 2.554085 -2.037296 2.607928 +C 0.609183 -2.439699 -0.399750 +C 0.159043 -0.411295 -1.725685 +C -2.964882 0.411500 -1.319210 +C -3.804436 1.526485 -1.357503 +C -4.208866 2.132735 -0.174614 +C -3.786978 1.615278 1.047291 +H -1.654973 -1.904266 0.796488 +H -1.915687 -1.990542 -0.926727 +H -0.041511 0.738534 0.766333 +H 0.253700 -0.713297 1.706688 +H 5.081738 -0.785238 1.915227 +H 5.770439 1.114815 0.510043 +H 4.073972 2.431134 -0.722461 +H 1.697616 1.844891 -0.573407 +H 1.677174 -2.312297 -0.593318 +H 0.435090 -2.931694 0.560401 +H 0.159943 -3.028372 -1.206097 +H -0.187202 0.624096 -1.681951 +H -0.394949 -0.974783 -2.482598 +H 1.225370 -0.443452 -1.966314 +H -2.696928 -0.050911 -2.267934 +H -4.156118 1.916957 -2.311158 +H -4.869450 2.997416 -0.201229 +H -4.134254 2.088528 1.964680 diff --git a/structures_3d/KSCQDDRPFHTIRL-UHFFFAOYSA-N.pdb b/structures_3d/KSCQDDRPFHTIRL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1b20fd758965621fd410367a84901ebb5ea2f41f --- /dev/null +++ b/structures_3d/KSCQDDRPFHTIRL-UHFFFAOYSA-N.pdb @@ -0,0 +1,65 @@ +HETATM 1 C1 UNL 1 6.417 -0.166 0.131 1.00 0.00 C +HETATM 2 N1 UNL 1 5.295 0.744 0.183 1.00 0.00 N +HETATM 3 C2 UNL 1 5.513 2.174 0.236 1.00 0.00 C +HETATM 4 C3 UNL 1 3.979 0.223 0.182 1.00 0.00 C +HETATM 5 C4 UNL 1 3.725 -1.121 0.133 1.00 0.00 C +HETATM 6 C5 UNL 1 2.415 -1.631 0.132 1.00 0.00 C +HETATM 7 C6 UNL 1 1.310 -0.787 0.181 1.00 0.00 C +HETATM 8 C7 UNL 1 1.597 0.552 0.230 1.00 0.00 C +HETATM 9 C8 UNL 1 2.902 1.066 0.231 1.00 0.00 C +HETATM 10 C9 UNL 1 0.019 -1.399 0.246 1.00 0.00 C +HETATM 11 N2 UNL 1 0.018 -2.707 0.419 1.00 0.00 N +HETATM 12 C10 UNL 1 -1.306 -0.846 0.148 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.365 -1.737 0.394 1.00 0.00 C +HETATM 14 C12 UNL 1 -3.693 -1.328 0.276 1.00 0.00 C +HETATM 15 C13 UNL 1 -4.027 -0.048 -0.083 1.00 0.00 C +HETATM 16 C14 UNL 1 -3.008 0.833 -0.328 1.00 0.00 C +HETATM 17 C15 UNL 1 -1.681 0.410 -0.206 1.00 0.00 C +HETATM 18 N3 UNL 1 -5.375 0.383 -0.207 1.00 0.00 N +HETATM 19 C16 UNL 1 -5.671 1.770 -0.596 1.00 0.00 C +HETATM 20 C17 UNL 1 -6.434 -0.572 0.058 1.00 0.00 C +HETATM 21 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 22 H1 UNL 1 7.366 0.367 0.310 1.00 0.00 H +HETATM 23 H2 UNL 1 6.343 -0.969 0.894 1.00 0.00 H +HETATM 24 H3 UNL 1 6.455 -0.567 -0.903 1.00 0.00 H +HETATM 25 H4 UNL 1 4.881 2.660 -0.562 1.00 0.00 H +HETATM 26 H5 UNL 1 5.178 2.584 1.214 1.00 0.00 H +HETATM 27 H6 UNL 1 6.539 2.464 0.007 1.00 0.00 H +HETATM 28 H7 UNL 1 4.584 -1.781 0.095 1.00 0.00 H +HETATM 29 H8 UNL 1 2.376 -2.694 0.080 1.00 0.00 H +HETATM 30 H9 UNL 1 0.847 1.306 0.311 1.00 0.00 H +HETATM 31 H10 UNL 1 3.096 2.129 0.270 1.00 0.00 H +HETATM 32 H11 UNL 1 0.743 -3.356 0.515 1.00 0.00 H +HETATM 33 H12 UNL 1 -2.228 -2.761 0.684 1.00 0.00 H +HETATM 34 H13 UNL 1 -4.501 -2.017 0.466 1.00 0.00 H +HETATM 35 H14 UNL 1 -3.238 1.849 -0.613 1.00 0.00 H +HETATM 36 H15 UNL 1 -0.954 1.140 -0.452 1.00 0.00 H +HETATM 37 H16 UNL 1 -5.061 2.040 -1.507 1.00 0.00 H +HETATM 38 H17 UNL 1 -6.710 1.887 -0.911 1.00 0.00 H +HETATM 39 H18 UNL 1 -5.336 2.428 0.209 1.00 0.00 H +HETATM 40 H19 UNL 1 -6.304 -1.395 -0.698 1.00 0.00 H +HETATM 41 H20 UNL 1 -7.414 -0.084 -0.087 1.00 0.00 H +HETATM 42 H21 UNL 1 -6.295 -1.044 1.046 1.00 0.00 H +HETATM 43 H22 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 4 +CONECT 3 25 26 27 +CONECT 4 5 9 9 +CONECT 5 6 6 28 +CONECT 6 7 29 +CONECT 7 8 8 10 +CONECT 8 9 30 +CONECT 9 31 +CONECT 10 11 11 12 +CONECT 11 32 +CONECT 12 13 17 17 +CONECT 13 14 14 33 +CONECT 14 15 34 +CONECT 15 16 16 18 +CONECT 16 17 35 +CONECT 17 36 +CONECT 18 19 20 +CONECT 19 37 38 39 +CONECT 20 40 41 42 +CONECT 21 43 +END diff --git a/structures_3d/KSCQDDRPFHTIRL-UHFFFAOYSA-N.sdf b/structures_3d/KSCQDDRPFHTIRL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b560bba631ee1a60cdb5ed30b93157b9d65a3075 --- /dev/null +++ b/structures_3d/KSCQDDRPFHTIRL-UHFFFAOYSA-N.sdf @@ -0,0 +1,91 @@ + + RDKit 3D + + 43 43 0 0 0 0 0 0 0 0999 V2000 + 6.4172 -0.1660 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2947 0.7442 0.1832 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5134 2.1740 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9790 0.2231 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7248 -1.1206 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4155 -1.6314 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3098 -0.7867 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5971 0.5522 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9021 1.0663 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0185 -1.3985 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0183 -2.7072 0.4193 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3055 -0.8456 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3645 -1.7373 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6934 -1.3281 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0269 -0.0484 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0077 0.8326 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6811 0.4103 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3745 0.3831 -0.2072 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6713 1.7699 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4345 -0.5717 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3661 0.3666 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3434 -0.9690 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4553 -0.5674 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8811 2.6604 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1777 2.5837 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5393 2.4635 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5842 -1.7813 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3755 -2.6941 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8472 1.3063 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0961 2.1290 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7430 -3.3557 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2280 -2.7608 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5007 -2.0171 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2378 1.8491 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9544 1.1403 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0608 2.0404 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7096 1.8868 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3360 2.4277 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3040 -1.3953 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4139 -0.0839 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2948 -1.0437 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 2 3 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 15 18 1 0 + 18 19 1 0 + 18 20 1 0 + 9 4 2 0 + 17 12 2 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 3 25 1 0 + 3 26 1 0 + 3 27 1 0 + 5 28 1 0 + 6 29 1 0 + 8 30 1 0 + 9 31 1 0 + 11 32 1 0 + 13 33 1 0 + 14 34 1 0 + 16 35 1 0 + 17 36 1 0 + 19 37 1 0 + 19 38 1 0 + 19 39 1 0 + 20 40 1 0 + 20 41 1 0 + 20 42 1 0 + 21 43 1 0 +M END diff --git a/structures_3d/KSCQDDRPFHTIRL-UHFFFAOYSA-N.xyz b/structures_3d/KSCQDDRPFHTIRL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3564c9f3203c501e0143626d075e9b61db6d39a4 --- /dev/null +++ b/structures_3d/KSCQDDRPFHTIRL-UHFFFAOYSA-N.xyz @@ -0,0 +1,45 @@ +43 + +C 6.417164 -0.165971 0.131278 +N 5.294652 0.744242 0.183235 +C 5.513392 2.173989 0.235846 +C 3.978979 0.223090 0.182113 +C 3.724804 -1.120560 0.133307 +C 2.415498 -1.631397 0.131847 +C 1.309778 -0.786691 0.180769 +C 1.597096 0.552205 0.230376 +C 2.902127 1.066255 0.231008 +C 0.018521 -1.398526 0.245956 +N 0.018301 -2.707235 0.419287 +C -1.305547 -0.845622 0.148047 +C -2.364502 -1.737284 0.394424 +C -3.693360 -1.328139 0.275956 +C -4.026866 -0.048356 -0.083210 +C -3.007684 0.832595 -0.327613 +C -1.681052 0.410273 -0.206313 +N -5.374546 0.383093 -0.207226 +C -5.671257 1.769920 -0.596464 +C -6.434451 -0.571687 0.057803 +Cl 0.682834 0.000000 0.000000 +H 7.366138 0.366569 0.310259 +H 6.343437 -0.968978 0.894211 +H 6.455261 -0.567367 -0.902689 +H 4.881140 2.660415 -0.562477 +H 5.177687 2.583716 1.214379 +H 6.539317 2.463503 0.007392 +H 4.584201 -1.781277 0.095362 +H 2.375547 -2.694112 0.079907 +H 0.847191 1.306327 0.310672 +H 3.096079 2.129023 0.269583 +H 0.743047 -3.355716 0.514572 +H -2.228042 -2.760757 0.684084 +H -4.500689 -2.017060 0.466357 +H -3.237789 1.849145 -0.612805 +H -0.954440 1.140281 -0.451512 +H -5.060844 2.040364 -1.507028 +H -6.709553 1.886850 -0.910688 +H -5.336035 2.427742 0.209214 +H -6.304019 -1.395272 -0.698262 +H -7.413895 -0.083925 -0.086609 +H -6.294786 -1.043665 1.046291 +H -0.682834 0.000000 0.000000 diff --git a/structures_3d/KSEBMYQBYZTDHS-HWKANZROSA-N.pdb b/structures_3d/KSEBMYQBYZTDHS-HWKANZROSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d1c0d2d2b35a9f6affb050765bd150f4a6525af0 --- /dev/null +++ b/structures_3d/KSEBMYQBYZTDHS-HWKANZROSA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 -1.878 2.379 -0.832 1.00 0.00 C +HETATM 2 O1 UNL 1 -2.366 1.420 0.100 1.00 0.00 O +HETATM 3 C2 UNL 1 -1.472 0.462 0.505 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.027 -0.599 1.229 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.246 -1.644 1.701 1.00 0.00 C +HETATM 6 C5 UNL 1 0.125 -1.636 1.450 1.00 0.00 C +HETATM 7 C6 UNL 1 0.708 -0.586 0.726 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.095 0.471 0.272 1.00 0.00 C +HETATM 9 C8 UNL 1 2.163 -0.590 0.530 1.00 0.00 C +HETATM 10 C9 UNL 1 2.850 -0.525 -0.621 1.00 0.00 C +HETATM 11 C10 UNL 1 2.298 -0.446 -1.985 1.00 0.00 C +HETATM 12 O2 UNL 1 1.145 -0.322 -2.341 1.00 0.00 O +HETATM 13 O3 UNL 1 3.303 -0.526 -2.875 1.00 0.00 O +HETATM 14 O4 UNL 1 -3.371 -0.627 1.486 1.00 0.00 O +HETATM 15 H1 UNL 1 -1.138 3.037 -0.364 1.00 0.00 H +HETATM 16 H2 UNL 1 -2.723 3.000 -1.145 1.00 0.00 H +HETATM 17 H3 UNL 1 -1.470 1.896 -1.726 1.00 0.00 H +HETATM 18 H4 UNL 1 -1.702 -2.457 2.258 1.00 0.00 H +HETATM 19 H5 UNL 1 0.734 -2.458 1.821 1.00 0.00 H +HETATM 20 H6 UNL 1 0.375 1.288 -0.265 1.00 0.00 H +HETATM 21 H7 UNL 1 2.730 -0.682 1.455 1.00 0.00 H +HETATM 22 H8 UNL 1 3.935 -0.558 -0.578 1.00 0.00 H +HETATM 23 H9 UNL 1 2.846 -0.479 -3.740 1.00 0.00 H +HETATM 24 H10 UNL 1 -3.721 0.181 1.063 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 +CONECT 3 4 4 8 +CONECT 4 5 14 +CONECT 5 6 6 18 +CONECT 6 7 19 +CONECT 7 8 8 9 +CONECT 8 20 +CONECT 9 10 10 21 +CONECT 10 11 22 +CONECT 11 12 12 13 +CONECT 13 23 +CONECT 14 24 +END diff --git a/structures_3d/KSEBMYQBYZTDHS-HWKANZROSA-N.sdf b/structures_3d/KSEBMYQBYZTDHS-HWKANZROSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..230049ea007c7148556ab1d184e506544573c662 --- /dev/null +++ b/structures_3d/KSEBMYQBYZTDHS-HWKANZROSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -1.8777 2.3792 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3663 1.4203 0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4716 0.4620 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0272 -0.5987 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2462 -1.6440 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1254 -1.6362 1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7085 -0.5863 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0951 0.4715 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1627 -0.5897 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8495 -0.5251 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2979 -0.4464 -1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1447 -0.3218 -2.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3030 -0.5255 -2.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3712 -0.6275 1.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1380 3.0371 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7229 2.9998 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4703 1.8957 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7022 -2.4567 2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7338 -2.4578 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3748 1.2883 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7299 -0.6825 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9345 -0.5581 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8456 -0.4787 -3.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7214 0.1811 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 2 3 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 4 14 1 0 + 8 3 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 5 18 1 0 + 6 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 + 13 23 1 0 + 14 24 1 0 +M END diff --git a/structures_3d/KSEBMYQBYZTDHS-HWKANZROSA-N.xyz b/structures_3d/KSEBMYQBYZTDHS-HWKANZROSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..48efa99ec4e1bc4cb588f5f2d354c4f7516702c9 --- /dev/null +++ b/structures_3d/KSEBMYQBYZTDHS-HWKANZROSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -1.877737 2.379241 -0.831615 +O -2.366347 1.420313 0.100441 +C -1.471610 0.461982 0.505445 +C -2.027236 -0.598731 1.228766 +C -1.246169 -1.644043 1.701315 +C 0.125383 -1.636215 1.449756 +C 0.708493 -0.586273 0.726048 +C -0.095142 0.471456 0.272204 +C 2.162670 -0.589679 0.530010 +C 2.849547 -0.525142 -0.621497 +C 2.297907 -0.446376 -1.984627 +O 1.144721 -0.321839 -2.340968 +O 3.302975 -0.525513 -2.874751 +O -3.371220 -0.627466 1.485613 +H -1.138045 3.037066 -0.363958 +H -2.722910 2.999791 -1.144748 +H -1.470302 1.895719 -1.725991 +H -1.702201 -2.456701 2.258083 +H 0.733801 -2.457808 1.820570 +H 0.374802 1.288304 -0.264911 +H 2.729857 -0.682460 1.455381 +H 3.934514 -0.558066 -0.577902 +H 2.845642 -0.478650 -3.740298 +H -3.721396 0.181088 1.063326 diff --git a/structures_3d/KSTJOALPGYKAAK-UHFFFAOYSA-N.pdb b/structures_3d/KSTJOALPGYKAAK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..867c73b37eb9f5a0745cebaa683e746d51be03d7 --- /dev/null +++ b/structures_3d/KSTJOALPGYKAAK-UHFFFAOYSA-N.pdb @@ -0,0 +1,331 @@ +HETATM 1 C1 UNL 1 5.080 -5.996 -3.076 1.00 0.00 C +HETATM 2 O1 UNL 1 4.414 -5.381 -1.979 1.00 0.00 O +HETATM 3 C2 UNL 1 4.151 -3.994 -2.233 1.00 0.00 C +HETATM 4 C3 UNL 1 3.433 -3.342 -1.039 1.00 0.00 C +HETATM 5 O2 UNL 1 2.037 -3.671 -1.016 1.00 0.00 O +HETATM 6 C4 UNL 1 1.730 -5.017 -0.662 1.00 0.00 C +HETATM 7 O3 UNL 1 0.328 -5.313 -0.684 1.00 0.00 O +HETATM 8 C5 UNL 1 -0.583 -4.214 -0.569 1.00 0.00 C +HETATM 9 C6 UNL 1 -1.853 -4.555 -1.380 1.00 0.00 C +HETATM 10 C7 UNL 1 -1.565 -4.838 -2.872 1.00 0.00 C +HETATM 11 O4 UNL 1 -0.796 -6.002 -3.172 1.00 0.00 O +HETATM 12 C8 UNL 1 -1.459 -7.217 -2.850 1.00 0.00 C +HETATM 13 O5 UNL 1 -2.804 -3.482 -1.374 1.00 0.00 O +HETATM 14 C9 UNL 1 -2.859 -2.726 -0.168 1.00 0.00 C +HETATM 15 C10 UNL 1 -2.398 -3.482 1.109 1.00 0.00 C +HETATM 16 C11 UNL 1 -0.941 -3.965 0.922 1.00 0.00 C +HETATM 17 O6 UNL 1 -0.024 -2.989 1.451 1.00 0.00 O +HETATM 18 C12 UNL 1 0.100 -3.036 2.868 1.00 0.00 C +HETATM 19 O7 UNL 1 -3.255 -4.616 1.379 1.00 0.00 O +HETATM 20 C13 UNL 1 -3.270 -4.992 2.749 1.00 0.00 C +HETATM 21 O8 UNL 1 -4.151 -2.122 -0.005 1.00 0.00 O +HETATM 22 C14 UNL 1 -5.266 -3.008 -0.212 1.00 0.00 C +HETATM 23 C15 UNL 1 -6.323 -2.669 0.851 1.00 0.00 C +HETATM 24 C16 UNL 1 -7.334 -3.829 1.016 1.00 0.00 C +HETATM 25 O9 UNL 1 -8.114 -3.642 2.205 1.00 0.00 O +HETATM 26 C17 UNL 1 -9.037 -4.705 2.391 1.00 0.00 C +HETATM 27 O10 UNL 1 -7.012 -1.428 0.637 1.00 0.00 O +HETATM 28 C18 UNL 1 -7.044 -0.912 -0.690 1.00 0.00 C +HETATM 29 C19 UNL 1 -7.074 -2.023 -1.756 1.00 0.00 C +HETATM 30 C20 UNL 1 -5.802 -2.889 -1.654 1.00 0.00 C +HETATM 31 O11 UNL 1 -6.129 -4.238 -2.086 1.00 0.00 O +HETATM 32 C21 UNL 1 -6.011 -4.409 -3.495 1.00 0.00 C +HETATM 33 O12 UNL 1 -7.195 -1.530 -3.110 1.00 0.00 O +HETATM 34 C22 UNL 1 -8.453 -0.929 -3.385 1.00 0.00 C +HETATM 35 O13 UNL 1 -5.962 -0.016 -0.957 1.00 0.00 O +HETATM 36 C23 UNL 1 -6.113 1.274 -0.325 1.00 0.00 C +HETATM 37 C24 UNL 1 -5.249 1.361 0.949 1.00 0.00 C +HETATM 38 C25 UNL 1 -6.032 1.866 2.180 1.00 0.00 C +HETATM 39 O14 UNL 1 -7.211 1.091 2.385 1.00 0.00 O +HETATM 40 C26 UNL 1 -7.816 1.341 3.641 1.00 0.00 C +HETATM 41 O15 UNL 1 -4.063 2.144 0.735 1.00 0.00 O +HETATM 42 C27 UNL 1 -4.286 3.507 0.361 1.00 0.00 C +HETATM 43 C28 UNL 1 -5.417 3.671 -0.699 1.00 0.00 C +HETATM 44 C29 UNL 1 -5.688 2.323 -1.374 1.00 0.00 C +HETATM 45 O16 UNL 1 -6.782 2.470 -2.312 1.00 0.00 O +HETATM 46 C30 UNL 1 -6.410 2.053 -3.622 1.00 0.00 C +HETATM 47 O17 UNL 1 -5.070 4.660 -1.685 1.00 0.00 O +HETATM 48 C31 UNL 1 -6.122 5.576 -1.952 1.00 0.00 C +HETATM 49 O18 UNL 1 -3.036 4.044 -0.104 1.00 0.00 O +HETATM 50 C32 UNL 1 -2.882 5.445 0.221 1.00 0.00 C +HETATM 51 C33 UNL 1 -2.013 5.554 1.490 1.00 0.00 C +HETATM 52 O19 UNL 1 -0.606 5.368 1.311 1.00 0.00 O +HETATM 53 C34 UNL 1 -0.056 5.622 0.028 1.00 0.00 C +HETATM 54 O20 UNL 1 0.153 4.449 -0.740 1.00 0.00 O +HETATM 55 C35 UNL 1 0.655 3.255 -0.108 1.00 0.00 C +HETATM 56 C36 UNL 1 2.061 3.326 0.560 1.00 0.00 C +HETATM 57 O21 UNL 1 2.509 2.029 1.003 1.00 0.00 O +HETATM 58 C37 UNL 1 2.287 0.939 0.123 1.00 0.00 C +HETATM 59 O22 UNL 1 3.375 0.006 0.144 1.00 0.00 O +HETATM 60 C38 UNL 1 4.697 0.586 0.115 1.00 0.00 C +HETATM 61 C39 UNL 1 5.468 -0.135 -1.008 1.00 0.00 C +HETATM 62 O23 UNL 1 5.891 -1.481 -0.734 1.00 0.00 O +HETATM 63 C40 UNL 1 5.801 -1.907 0.623 1.00 0.00 C +HETATM 64 O24 UNL 1 4.499 -2.389 0.945 1.00 0.00 O +HETATM 65 C41 UNL 1 4.134 -3.628 0.303 1.00 0.00 C +HETATM 66 C42 UNL 1 3.215 -4.361 1.293 1.00 0.00 C +HETATM 67 C43 UNL 1 2.437 -5.508 0.631 1.00 0.00 C +HETATM 68 O25 UNL 1 1.494 -6.063 1.577 1.00 0.00 O +HETATM 69 C44 UNL 1 1.944 -7.285 2.147 1.00 0.00 C +HETATM 70 O26 UNL 1 4.050 -4.908 2.347 1.00 0.00 O +HETATM 71 C45 UNL 1 3.895 -4.199 3.570 1.00 0.00 C +HETATM 72 C46 UNL 1 6.228 -0.816 1.631 1.00 0.00 C +HETATM 73 O27 UNL 1 6.196 -1.268 3.010 1.00 0.00 O +HETATM 74 C47 UNL 1 7.157 -2.269 3.301 1.00 0.00 C +HETATM 75 C48 UNL 1 5.320 0.428 1.515 1.00 0.00 C +HETATM 76 O28 UNL 1 6.080 1.630 1.790 1.00 0.00 O +HETATM 77 C49 UNL 1 6.295 1.839 3.180 1.00 0.00 C +HETATM 78 C50 UNL 1 6.654 0.681 -1.556 1.00 0.00 C +HETATM 79 O29 UNL 1 7.685 0.844 -0.586 1.00 0.00 O +HETATM 80 C51 UNL 1 8.906 0.264 -0.811 1.00 0.00 C +HETATM 81 C52 UNL 1 9.074 -0.917 -1.536 1.00 0.00 C +HETATM 82 C53 UNL 1 10.344 -1.466 -1.699 1.00 0.00 C +HETATM 83 C54 UNL 1 11.454 -0.849 -1.121 1.00 0.00 C +HETATM 84 C55 UNL 1 11.308 0.321 -0.360 1.00 0.00 C +HETATM 85 C56 UNL 1 10.020 0.886 -0.190 1.00 0.00 C +HETATM 86 C57 UNL 1 9.904 2.052 0.597 1.00 0.00 C +HETATM 87 C58 UNL 1 11.020 2.648 1.192 1.00 0.00 C +HETATM 88 C59 UNL 1 12.278 2.088 1.010 1.00 0.00 C +HETATM 89 C60 UNL 1 12.424 0.930 0.241 1.00 0.00 C +HETATM 90 C61 UNL 1 1.915 1.324 -1.319 1.00 0.00 C +HETATM 91 O30 UNL 1 3.011 2.006 -1.974 1.00 0.00 O +HETATM 92 C62 UNL 1 2.988 1.834 -3.386 1.00 0.00 C +HETATM 93 C63 UNL 1 0.668 2.215 -1.277 1.00 0.00 C +HETATM 94 O31 UNL 1 -0.475 1.341 -1.162 1.00 0.00 O +HETATM 95 C64 UNL 1 -1.556 1.746 -1.994 1.00 0.00 C +HETATM 96 C65 UNL 1 2.151 4.195 1.837 1.00 0.00 C +HETATM 97 O32 UNL 1 3.434 4.160 2.489 1.00 0.00 O +HETATM 98 C66 UNL 1 4.489 4.700 1.705 1.00 0.00 C +HETATM 99 C67 UNL 1 -0.843 6.662 -0.792 1.00 0.00 C +HETATM 100 O33 UNL 1 -0.259 6.932 -2.088 1.00 0.00 O +HETATM 101 C68 UNL 1 1.010 7.564 -2.039 1.00 0.00 C +HETATM 102 C69 UNL 1 -2.293 6.189 -1.001 1.00 0.00 C +HETATM 103 O34 UNL 1 -3.156 7.339 -1.229 1.00 0.00 O +HETATM 104 C70 UNL 1 -2.977 7.939 -2.508 1.00 0.00 C +HETATM 105 C71 UNL 1 -2.261 6.869 2.247 1.00 0.00 C +HETATM 106 O35 UNL 1 -3.611 6.915 2.714 1.00 0.00 O +HETATM 107 C72 UNL 1 -3.869 8.112 3.443 1.00 0.00 C +HETATM 108 H1 UNL 1 5.165 -7.066 -2.868 1.00 0.00 H +HETATM 109 H2 UNL 1 4.510 -5.864 -4.000 1.00 0.00 H +HETATM 110 H3 UNL 1 6.084 -5.579 -3.187 1.00 0.00 H +HETATM 111 H4 UNL 1 3.525 -3.912 -3.128 1.00 0.00 H +HETATM 112 H5 UNL 1 5.108 -3.488 -2.410 1.00 0.00 H +HETATM 113 H6 UNL 1 3.437 -2.267 -1.237 1.00 0.00 H +HETATM 114 H7 UNL 1 2.104 -5.646 -1.475 1.00 0.00 H +HETATM 115 H8 UNL 1 -0.161 -3.297 -1.000 1.00 0.00 H +HETATM 116 H9 UNL 1 -2.335 -5.439 -0.947 1.00 0.00 H +HETATM 117 H10 UNL 1 -1.026 -3.979 -3.294 1.00 0.00 H +HETATM 118 H11 UNL 1 -2.510 -4.888 -3.429 1.00 0.00 H +HETATM 119 H12 UNL 1 -2.457 -7.250 -3.300 1.00 0.00 H +HETATM 120 H13 UNL 1 -1.524 -7.346 -1.767 1.00 0.00 H +HETATM 121 H14 UNL 1 -0.865 -8.043 -3.256 1.00 0.00 H +HETATM 122 H15 UNL 1 -2.176 -1.878 -0.305 1.00 0.00 H +HETATM 123 H16 UNL 1 -2.498 -2.781 1.946 1.00 0.00 H +HETATM 124 H17 UNL 1 -0.786 -4.905 1.463 1.00 0.00 H +HETATM 125 H18 UNL 1 0.894 -2.346 3.162 1.00 0.00 H +HETATM 126 H19 UNL 1 0.371 -4.040 3.204 1.00 0.00 H +HETATM 127 H20 UNL 1 -0.824 -2.716 3.356 1.00 0.00 H +HETATM 128 H21 UNL 1 -2.274 -5.281 3.093 1.00 0.00 H +HETATM 129 H22 UNL 1 -3.936 -5.852 2.859 1.00 0.00 H +HETATM 130 H23 UNL 1 -3.656 -4.175 3.364 1.00 0.00 H +HETATM 131 H24 UNL 1 -4.944 -4.040 -0.048 1.00 0.00 H +HETATM 132 H25 UNL 1 -5.822 -2.539 1.819 1.00 0.00 H +HETATM 133 H26 UNL 1 -6.799 -4.783 1.102 1.00 0.00 H +HETATM 134 H27 UNL 1 -8.020 -3.884 0.166 1.00 0.00 H +HETATM 135 H28 UNL 1 -9.727 -4.770 1.545 1.00 0.00 H +HETATM 136 H29 UNL 1 -9.616 -4.506 3.295 1.00 0.00 H +HETATM 137 H30 UNL 1 -8.507 -5.653 2.516 1.00 0.00 H +HETATM 138 H31 UNL 1 -7.980 -0.348 -0.778 1.00 0.00 H +HETATM 139 H32 UNL 1 -7.944 -2.666 -1.580 1.00 0.00 H +HETATM 140 H33 UNL 1 -5.021 -2.485 -2.307 1.00 0.00 H +HETATM 141 H34 UNL 1 -5.001 -4.158 -3.832 1.00 0.00 H +HETATM 142 H35 UNL 1 -6.200 -5.463 -3.721 1.00 0.00 H +HETATM 143 H36 UNL 1 -6.753 -3.811 -4.029 1.00 0.00 H +HETATM 144 H37 UNL 1 -8.521 -0.762 -4.464 1.00 0.00 H +HETATM 145 H38 UNL 1 -8.533 0.039 -2.884 1.00 0.00 H +HETATM 146 H39 UNL 1 -9.275 -1.585 -3.084 1.00 0.00 H +HETATM 147 H40 UNL 1 -7.174 1.435 -0.092 1.00 0.00 H +HETATM 148 H41 UNL 1 -4.900 0.353 1.194 1.00 0.00 H +HETATM 149 H42 UNL 1 -6.334 2.915 2.059 1.00 0.00 H +HETATM 150 H43 UNL 1 -5.379 1.815 3.063 1.00 0.00 H +HETATM 151 H44 UNL 1 -7.141 1.051 4.452 1.00 0.00 H +HETATM 152 H45 UNL 1 -8.092 2.395 3.735 1.00 0.00 H +HETATM 153 H46 UNL 1 -8.724 0.733 3.708 1.00 0.00 H +HETATM 154 H47 UNL 1 -4.575 4.040 1.275 1.00 0.00 H +HETATM 155 H48 UNL 1 -6.331 3.985 -0.173 1.00 0.00 H +HETATM 156 H49 UNL 1 -4.789 1.992 -1.910 1.00 0.00 H +HETATM 157 H50 UNL 1 -7.287 2.138 -4.269 1.00 0.00 H +HETATM 158 H51 UNL 1 -6.075 1.011 -3.619 1.00 0.00 H +HETATM 159 H52 UNL 1 -5.620 2.700 -4.016 1.00 0.00 H +HETATM 160 H53 UNL 1 -5.794 6.247 -2.751 1.00 0.00 H +HETATM 161 H54 UNL 1 -7.028 5.059 -2.282 1.00 0.00 H +HETATM 162 H55 UNL 1 -6.336 6.178 -1.062 1.00 0.00 H +HETATM 163 H56 UNL 1 -3.880 5.860 0.428 1.00 0.00 H +HETATM 164 H57 UNL 1 -2.320 4.745 2.166 1.00 0.00 H +HETATM 165 H58 UNL 1 0.931 6.055 0.188 1.00 0.00 H +HETATM 166 H59 UNL 1 -0.079 2.927 0.641 1.00 0.00 H +HETATM 167 H60 UNL 1 2.786 3.717 -0.163 1.00 0.00 H +HETATM 168 H61 UNL 1 1.436 0.389 0.545 1.00 0.00 H +HETATM 169 H62 UNL 1 4.632 1.650 -0.142 1.00 0.00 H +HETATM 170 H63 UNL 1 4.777 -0.245 -1.853 1.00 0.00 H +HETATM 171 H64 UNL 1 6.500 -2.743 0.722 1.00 0.00 H +HETATM 172 H65 UNL 1 5.049 -4.218 0.162 1.00 0.00 H +HETATM 173 H66 UNL 1 2.506 -3.652 1.735 1.00 0.00 H +HETATM 174 H67 UNL 1 3.150 -6.293 0.345 1.00 0.00 H +HETATM 175 H68 UNL 1 2.901 -7.157 2.659 1.00 0.00 H +HETATM 176 H69 UNL 1 1.202 -7.618 2.878 1.00 0.00 H +HETATM 177 H70 UNL 1 2.036 -8.053 1.374 1.00 0.00 H +HETATM 178 H71 UNL 1 4.632 -4.579 4.282 1.00 0.00 H +HETATM 179 H72 UNL 1 2.896 -4.381 3.977 1.00 0.00 H +HETATM 180 H73 UNL 1 4.056 -3.127 3.434 1.00 0.00 H +HETATM 181 H74 UNL 1 7.260 -0.514 1.425 1.00 0.00 H +HETATM 182 H75 UNL 1 6.871 -3.222 2.851 1.00 0.00 H +HETATM 183 H76 UNL 1 8.153 -1.972 2.966 1.00 0.00 H +HETATM 184 H77 UNL 1 7.186 -2.410 4.385 1.00 0.00 H +HETATM 185 H78 UNL 1 4.509 0.360 2.253 1.00 0.00 H +HETATM 186 H79 UNL 1 5.348 1.847 3.728 1.00 0.00 H +HETATM 187 H80 UNL 1 6.770 2.816 3.305 1.00 0.00 H +HETATM 188 H81 UNL 1 6.969 1.083 3.589 1.00 0.00 H +HETATM 189 H82 UNL 1 7.019 0.244 -2.488 1.00 0.00 H +HETATM 190 H83 UNL 1 6.305 1.689 -1.821 1.00 0.00 H +HETATM 191 H84 UNL 1 8.229 -1.448 -1.968 1.00 0.00 H +HETATM 192 H85 UNL 1 10.467 -2.383 -2.270 1.00 0.00 H +HETATM 193 H86 UNL 1 12.434 -1.301 -1.255 1.00 0.00 H +HETATM 194 H87 UNL 1 8.924 2.503 0.759 1.00 0.00 H +HETATM 195 H88 UNL 1 10.900 3.547 1.788 1.00 0.00 H +HETATM 196 H89 UNL 1 13.151 2.545 1.468 1.00 0.00 H +HETATM 197 H90 UNL 1 13.416 0.502 0.120 1.00 0.00 H +HETATM 198 H91 UNL 1 1.716 0.390 -1.861 1.00 0.00 H +HETATM 199 H92 UNL 1 3.836 2.376 -3.810 1.00 0.00 H +HETATM 200 H93 UNL 1 2.070 2.236 -3.821 1.00 0.00 H +HETATM 201 H94 UNL 1 3.093 0.777 -3.643 1.00 0.00 H +HETATM 202 H95 UNL 1 0.604 2.750 -2.234 1.00 0.00 H +HETATM 203 H96 UNL 1 -1.775 2.807 -1.875 1.00 0.00 H +HETATM 204 H97 UNL 1 -1.309 1.539 -3.039 1.00 0.00 H +HETATM 205 H98 UNL 1 -2.437 1.157 -1.728 1.00 0.00 H +HETATM 206 H99 UNL 1 1.433 3.821 2.577 1.00 0.00 H +HETATM 207 HA0 UNL 1 1.930 5.244 1.666 1.00 0.00 H +HETATM 208 HA1 UNL 1 5.373 4.795 2.342 1.00 0.00 H +HETATM 209 HA2 UNL 1 4.227 5.695 1.331 1.00 0.00 H +HETATM 210 HA3 UNL 1 4.740 4.036 0.871 1.00 0.00 H +HETATM 211 HA4 UNL 1 -0.870 7.615 -0.247 1.00 0.00 H +HETATM 212 HA5 UNL 1 0.993 8.438 -1.383 1.00 0.00 H +HETATM 213 HA6 UNL 1 1.263 7.898 -3.049 1.00 0.00 H +HETATM 214 HA7 UNL 1 1.778 6.858 -1.713 1.00 0.00 H +HETATM 215 HA8 UNL 1 -2.359 5.543 -1.886 1.00 0.00 H +HETATM 216 HA9 UNL 1 -2.851 7.192 -3.298 1.00 0.00 H +HETATM 217 HB0 UNL 1 -3.871 8.528 -2.732 1.00 0.00 H +HETATM 218 HB1 UNL 1 -2.123 8.623 -2.486 1.00 0.00 H +HETATM 219 HB2 UNL 1 -1.575 6.935 3.101 1.00 0.00 H +HETATM 220 HB3 UNL 1 -2.072 7.737 1.604 1.00 0.00 H +HETATM 221 HB4 UNL 1 -3.730 8.988 2.800 1.00 0.00 H +HETATM 222 HB5 UNL 1 -4.908 8.095 3.786 1.00 0.00 H +HETATM 223 HB6 UNL 1 -3.213 8.177 4.319 1.00 0.00 H +CONECT 1 2 108 109 110 +CONECT 2 3 +CONECT 3 4 111 112 +CONECT 4 5 65 113 +CONECT 5 6 +CONECT 6 7 67 114 +CONECT 7 8 +CONECT 8 9 16 115 +CONECT 9 10 13 116 +CONECT 10 11 117 118 +CONECT 11 12 +CONECT 12 119 120 121 +CONECT 13 14 +CONECT 14 15 21 122 +CONECT 15 16 19 123 +CONECT 16 17 124 +CONECT 17 18 +CONECT 18 125 126 127 +CONECT 19 20 +CONECT 20 128 129 130 +CONECT 21 22 +CONECT 22 23 30 131 +CONECT 23 24 27 132 +CONECT 24 25 133 134 +CONECT 25 26 +CONECT 26 135 136 137 +CONECT 27 28 +CONECT 28 29 35 138 +CONECT 29 30 33 139 +CONECT 30 31 140 +CONECT 31 32 +CONECT 32 141 142 143 +CONECT 33 34 +CONECT 34 144 145 146 +CONECT 35 36 +CONECT 36 37 44 147 +CONECT 37 38 41 148 +CONECT 38 39 149 150 +CONECT 39 40 +CONECT 40 151 152 153 +CONECT 41 42 +CONECT 42 43 49 154 +CONECT 43 44 47 155 +CONECT 44 45 156 +CONECT 45 46 +CONECT 46 157 158 159 +CONECT 47 48 +CONECT 48 160 161 162 +CONECT 49 50 +CONECT 50 51 102 163 +CONECT 51 52 105 164 +CONECT 52 53 +CONECT 53 54 99 165 +CONECT 54 55 +CONECT 55 56 93 166 +CONECT 56 57 96 167 +CONECT 57 58 +CONECT 58 59 90 168 +CONECT 59 60 +CONECT 60 61 75 169 +CONECT 61 62 78 170 +CONECT 62 63 +CONECT 63 64 72 171 +CONECT 64 65 +CONECT 65 66 172 +CONECT 66 67 70 173 +CONECT 67 68 174 +CONECT 68 69 +CONECT 69 175 176 177 +CONECT 70 71 +CONECT 71 178 179 180 +CONECT 72 73 75 181 +CONECT 73 74 +CONECT 74 182 183 184 +CONECT 75 76 185 +CONECT 76 77 +CONECT 77 186 187 188 +CONECT 78 79 189 190 +CONECT 79 80 +CONECT 80 81 81 85 +CONECT 81 82 191 +CONECT 82 83 83 192 +CONECT 83 84 193 +CONECT 84 85 89 89 +CONECT 85 86 86 +CONECT 86 87 194 +CONECT 87 88 88 195 +CONECT 88 89 196 +CONECT 89 197 +CONECT 90 91 93 198 +CONECT 91 92 +CONECT 92 199 200 201 +CONECT 93 94 202 +CONECT 94 95 +CONECT 95 203 204 205 +CONECT 96 97 206 207 +CONECT 97 98 +CONECT 98 208 209 210 +CONECT 99 100 102 211 +CONECT 100 101 +CONECT 101 212 213 214 +CONECT 102 103 215 +CONECT 103 104 +CONECT 104 216 217 218 +CONECT 105 106 219 220 +CONECT 106 107 +CONECT 107 221 222 223 +END diff --git a/structures_3d/KSTJOALPGYKAAK-UHFFFAOYSA-N.sdf b/structures_3d/KSTJOALPGYKAAK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..81cd2e0ebbe9698bb9bcbf14d0cdfbbe678b59b5 --- /dev/null +++ b/structures_3d/KSTJOALPGYKAAK-UHFFFAOYSA-N.sdf @@ -0,0 +1,460 @@ + + RDKit 3D + +223232 0 0 0 0 0 0 0 0999 V2000 + 5.0795 -5.9965 -3.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4139 -5.3811 -1.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1515 -3.9944 -2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4335 -3.3423 -1.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0371 -3.6712 -1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7304 -5.0171 -0.6625 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3278 -5.3134 -0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5832 -4.2138 -0.5691 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8532 -4.5545 -1.3797 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5652 -4.8377 -2.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7960 -6.0017 -3.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4588 -7.2169 -2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8044 -3.4821 -1.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8590 -2.7265 -0.1684 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.3982 -3.4825 1.1088 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9409 -3.9650 0.9217 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0239 -2.9885 1.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1001 -3.0357 2.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2554 -4.6161 1.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2698 -4.9919 2.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1505 -2.1222 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2659 -3.0080 -0.2116 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.3228 -2.6694 0.8510 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.3337 -3.8288 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1137 -3.6420 2.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0372 -4.7050 2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0117 -1.4276 0.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0444 -0.9119 -0.6896 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.0736 -2.0232 -1.7557 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.8024 -2.8891 -1.6541 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.1288 -4.2376 -2.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0107 -4.4090 -3.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1945 -1.5302 -3.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4528 -0.9289 -3.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9618 -0.0155 -0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1127 1.2742 -0.3252 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.2492 1.3611 0.9491 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.0322 1.8657 2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2106 1.0905 2.3854 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8163 1.3407 3.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0628 2.1439 0.7355 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2861 3.5072 0.3606 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.4174 3.6705 -0.6994 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.6882 2.3232 -1.3736 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.7824 2.4703 -2.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4097 2.0530 -3.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0702 4.6603 -1.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1222 5.5759 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0361 4.0440 -0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8817 5.4449 0.2214 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0133 5.5538 1.4901 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6058 5.3682 1.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0560 5.6220 0.0282 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1531 4.4490 -0.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6551 3.2553 -0.1079 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0614 3.3260 0.5602 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5087 2.0295 1.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2869 0.9393 0.1233 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3752 0.0061 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6965 0.5863 0.1151 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.4681 -0.1345 -1.0082 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.8907 -1.4810 -0.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8015 -1.9069 0.6233 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.4994 -2.3890 0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1339 -3.6283 0.3026 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2148 -4.3613 1.2925 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4374 -5.5078 0.6313 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4942 -6.0634 1.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9443 -7.2846 2.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0500 -4.9083 2.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8945 -4.1992 3.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2279 -0.8165 1.6312 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1961 -1.2676 3.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1568 -2.2691 3.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3200 0.4280 1.5151 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.0796 1.6305 1.7899 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2947 1.8391 3.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6536 0.6809 -1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6847 0.8439 -0.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9065 0.2643 -0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0743 -0.9173 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3440 -1.4660 -1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4538 -0.8492 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3081 0.3211 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0199 0.8858 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9045 2.0523 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0199 2.6479 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2780 2.0877 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4237 0.9302 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9154 1.3235 -1.3187 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0108 2.0064 -1.9741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9877 1.8344 -3.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6675 2.2147 -1.2769 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4752 1.3407 -1.1617 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5565 1.7460 -1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1506 4.1946 1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4340 4.1603 2.4889 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4888 4.7003 1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8430 6.6625 -0.7918 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2594 6.9321 -2.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0099 7.5642 -2.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2931 6.1888 -1.0013 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.1556 7.3394 -1.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9768 7.9389 -2.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2608 6.8693 2.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6109 6.9147 2.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8693 8.1122 3.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1654 -7.0662 -2.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5097 -5.8637 -4.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0842 -5.5791 -3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5253 -3.9116 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1076 -3.4879 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4373 -2.2672 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1038 -5.6458 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1608 -3.2972 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3348 -5.4385 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0257 -3.9788 -3.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5102 -4.8878 -3.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4574 -7.2496 -3.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5242 -7.3460 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8652 -8.0433 -3.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1759 -1.8781 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4976 -2.7807 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7860 -4.9051 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8943 -2.3457 3.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3708 -4.0401 3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8236 -2.7164 3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2743 -5.2806 3.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9359 -5.8524 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6558 -4.1747 3.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9439 -4.0405 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8220 -2.5386 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7985 -4.7827 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0203 -3.8837 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7274 -4.7704 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6156 -4.5059 3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5066 -5.6530 2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9799 -0.3480 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9443 -2.6663 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0212 -2.4850 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0010 -4.1585 -3.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2003 -5.4627 -3.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7529 -3.8106 -4.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5206 -0.7624 -4.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5326 0.0386 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2752 -1.5852 -3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1738 1.4349 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9000 0.3531 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3339 2.9145 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3788 1.8148 3.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1411 1.0507 4.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0917 2.3953 3.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7238 0.7330 3.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5746 4.0403 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3306 3.9850 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7886 1.9922 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2866 2.1378 -4.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0747 1.0109 -3.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6202 2.7005 -4.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7939 6.2470 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0279 5.0592 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3361 6.1779 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8796 5.8599 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3201 4.7455 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9313 6.0549 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0790 2.9270 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7858 3.7167 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4357 0.3894 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6321 1.6499 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7774 -0.2447 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5000 -2.7433 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0495 -4.2177 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5061 -3.6525 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1504 -6.2935 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9012 -7.1571 2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2021 -7.6178 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0358 -8.0531 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6319 -4.5789 4.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8958 -4.3809 3.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0560 -3.1269 3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2602 -0.5136 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8712 -3.2225 2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1535 -1.9717 2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1863 -2.4095 4.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5087 0.3599 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3476 1.8469 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7701 2.8155 3.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9686 1.0832 3.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0188 0.2442 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3053 1.6886 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2292 -1.4477 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4671 -2.3832 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4336 -1.3009 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9238 2.5029 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8999 3.5472 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1509 2.5453 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4158 0.5021 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7158 0.3903 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8359 2.3760 -3.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0701 2.2362 -3.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0929 0.7772 -3.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6036 2.7500 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7753 2.8074 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3092 1.5392 -3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4371 1.1572 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4332 3.8206 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9297 5.2443 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3731 4.7954 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2270 5.6954 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7396 4.0364 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8698 7.6147 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9927 8.4378 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2633 7.8983 -3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7775 6.8584 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3587 5.5430 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8513 7.1922 -3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8711 8.5285 -2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1234 8.6231 -2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5752 6.9345 3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0719 7.7374 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7298 8.9875 2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9080 8.0946 3.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2132 8.1773 4.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 9 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 15 19 1 0 + 19 20 1 0 + 14 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 23 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 29 33 1 0 + 33 34 1 0 + 28 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 37 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 43 47 1 0 + 47 48 1 0 + 42 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 66 70 1 0 + 70 71 1 0 + 63 72 1 0 + 72 73 1 0 + 73 74 1 0 + 72 75 1 0 + 75 76 1 0 + 76 77 1 0 + 61 78 1 0 + 78 79 1 0 + 79 80 1 0 + 80 81 2 0 + 81 82 1 0 + 82 83 2 0 + 83 84 1 0 + 84 85 1 0 + 85 86 2 0 + 86 87 1 0 + 87 88 2 0 + 88 89 1 0 + 58 90 1 0 + 90 91 1 0 + 91 92 1 0 + 90 93 1 0 + 93 94 1 0 + 94 95 1 0 + 56 96 1 0 + 96 97 1 0 + 97 98 1 0 + 53 99 1 0 + 99100 1 0 +100101 1 0 + 99102 1 0 +102103 1 0 +103104 1 0 + 51105 1 0 +105106 1 0 +106107 1 0 + 65 4 1 0 + 85 80 1 0 + 67 6 1 0 + 89 84 2 0 + 16 8 1 0 + 30 22 1 0 + 44 36 1 0 +102 50 1 0 + 93 55 1 0 + 75 60 1 0 + 1108 1 0 + 1109 1 0 + 1110 1 0 + 3111 1 0 + 3112 1 0 + 4113 1 6 + 6114 1 6 + 8115 1 6 + 9116 1 1 + 10117 1 0 + 10118 1 0 + 12119 1 0 + 12120 1 0 + 12121 1 0 + 14122 1 6 + 15123 1 1 + 16124 1 1 + 18125 1 0 + 18126 1 0 + 18127 1 0 + 20128 1 0 + 20129 1 0 + 20130 1 0 + 22131 1 1 + 23132 1 1 + 24133 1 0 + 24134 1 0 + 26135 1 0 + 26136 1 0 + 26137 1 0 + 28138 1 1 + 29139 1 1 + 30140 1 6 + 32141 1 0 + 32142 1 0 + 32143 1 0 + 34144 1 0 + 34145 1 0 + 34146 1 0 + 36147 1 1 + 37148 1 1 + 38149 1 0 + 38150 1 0 + 40151 1 0 + 40152 1 0 + 40153 1 0 + 42154 1 1 + 43155 1 1 + 44156 1 6 + 46157 1 0 + 46158 1 0 + 46159 1 0 + 48160 1 0 + 48161 1 0 + 48162 1 0 + 50163 1 1 + 51164 1 1 + 53165 1 1 + 55166 1 1 + 56167 1 6 + 58168 1 1 + 60169 1 6 + 61170 1 6 + 63171 1 6 + 65172 1 6 + 66173 1 1 + 67174 1 6 + 69175 1 0 + 69176 1 0 + 69177 1 0 + 71178 1 0 + 71179 1 0 + 71180 1 0 + 72181 1 6 + 74182 1 0 + 74183 1 0 + 74184 1 0 + 75185 1 1 + 77186 1 0 + 77187 1 0 + 77188 1 0 + 78189 1 0 + 78190 1 0 + 81191 1 0 + 82192 1 0 + 83193 1 0 + 86194 1 0 + 87195 1 0 + 88196 1 0 + 89197 1 0 + 90198 1 6 + 92199 1 0 + 92200 1 0 + 92201 1 0 + 93202 1 6 + 95203 1 0 + 95204 1 0 + 95205 1 0 + 96206 1 0 + 96207 1 0 + 98208 1 0 + 98209 1 0 + 98210 1 0 + 99211 1 1 +101212 1 0 +101213 1 0 +101214 1 0 +102215 1 6 +104216 1 0 +104217 1 0 +104218 1 0 +105219 1 0 +105220 1 0 +107221 1 0 +107222 1 0 +107223 1 0 +M END diff --git a/structures_3d/KSTJOALPGYKAAK-UHFFFAOYSA-N.xyz b/structures_3d/KSTJOALPGYKAAK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..76f7a540f11512c08f5f7637203aa2d6ebd9d0a9 --- /dev/null +++ b/structures_3d/KSTJOALPGYKAAK-UHFFFAOYSA-N.xyz @@ -0,0 +1,225 @@ +223 + +C 5.079536 -5.996492 -3.075976 +O 4.413873 -5.381054 -1.979336 +C 4.151485 -3.994420 -2.232821 +C 3.433482 -3.342332 -1.038599 +O 2.037126 -3.671229 -1.015625 +C 1.730373 -5.017069 -0.662485 +O 0.327830 -5.313431 -0.684147 +C -0.583162 -4.213792 -0.569077 +C -1.853213 -4.554521 -1.379709 +C -1.565192 -4.837702 -2.872338 +O -0.796028 -6.001702 -3.171856 +C -1.458757 -7.216945 -2.850040 +O -2.804356 -3.482136 -1.373657 +C -2.858977 -2.726499 -0.168370 +C -2.398193 -3.482490 1.108797 +C -0.940863 -3.964984 0.921671 +O -0.023946 -2.988501 1.450659 +C 0.100150 -3.035661 2.867581 +O -3.255427 -4.616086 1.378626 +C -3.269818 -4.991938 2.748993 +O -4.150540 -2.122211 -0.004987 +C -5.265934 -3.008050 -0.211632 +C -6.322823 -2.669445 0.850972 +C -7.333654 -3.828836 1.015795 +O -8.113694 -3.642030 2.205335 +C -9.037181 -4.704994 2.391291 +O -7.011724 -1.427577 0.636765 +C -7.044353 -0.911885 -0.689589 +C -7.073553 -2.023162 -1.755708 +C -5.802396 -2.889075 -1.654066 +O -6.128802 -4.237566 -2.086283 +C -6.010699 -4.409042 -3.494662 +O -7.194535 -1.530185 -3.109752 +C -8.452818 -0.928862 -3.385472 +O -5.961846 -0.015540 -0.957386 +C -6.112697 1.274152 -0.325163 +C -5.249188 1.361141 0.949146 +C -6.032202 1.865706 2.179982 +O -7.210618 1.090542 2.385363 +C -7.816269 1.340718 3.641463 +O -4.062819 2.143861 0.735482 +C -4.286059 3.507198 0.360587 +C -5.417385 3.670502 -0.699437 +C -5.688221 2.323161 -1.373630 +O -6.782389 2.470298 -2.311877 +C -6.409718 2.053020 -3.621724 +O -5.070235 4.660304 -1.684661 +C -6.122202 5.575931 -1.952206 +O -3.036071 4.043995 -0.103624 +C -2.881686 5.444909 0.221384 +C -2.013299 5.553769 1.490058 +O -0.605754 5.368228 1.311200 +C -0.055962 5.621998 0.028192 +O 0.153058 4.448967 -0.739745 +C 0.655126 3.255268 -0.107876 +C 2.061429 3.326037 0.560178 +O 2.508698 2.029463 1.003198 +C 2.286889 0.939269 0.123288 +O 3.375162 0.006083 0.143644 +C 4.696527 0.586290 0.115143 +C 5.468071 -0.134507 -1.008248 +O 5.890651 -1.480951 -0.734110 +C 5.801489 -1.906878 0.623274 +O 4.499439 -2.388970 0.945272 +C 4.133916 -3.628314 0.302555 +C 3.214792 -4.361291 1.292534 +C 2.437414 -5.507786 0.631299 +O 1.494175 -6.063434 1.577209 +C 1.944258 -7.284635 2.146949 +O 4.050018 -4.908319 2.346533 +C 3.894505 -4.199234 3.570341 +C 6.227908 -0.816475 1.631201 +O 6.196077 -1.267624 3.009600 +C 7.156822 -2.269130 3.300621 +C 5.319957 0.428006 1.515101 +O 6.079553 1.630463 1.789935 +C 6.294674 1.839084 3.180161 +C 6.653604 0.680909 -1.555828 +O 7.684744 0.843916 -0.586294 +C 8.906472 0.264285 -0.810823 +C 9.074288 -0.917346 -1.536442 +C 10.343964 -1.465958 -1.699009 +C 11.453813 -0.849233 -1.121322 +C 11.308107 0.321133 -0.360124 +C 10.019868 0.885757 -0.189508 +C 9.904467 2.052327 0.597433 +C 11.019914 2.647858 1.191738 +C 12.278021 2.087718 1.009931 +C 12.423733 0.930191 0.241453 +C 1.915375 1.323526 -1.318719 +O 3.010774 2.006449 -1.974080 +C 2.987671 1.834401 -3.386228 +C 0.667509 2.214667 -1.276870 +O -0.475204 1.340721 -1.161720 +C -1.556476 1.746031 -1.993527 +C 2.150630 4.194634 1.837312 +O 3.434011 4.160256 2.488911 +C 4.488750 4.700264 1.704815 +C -0.842999 6.662466 -0.791810 +O -0.259356 6.932061 -2.088113 +C 1.009862 7.564167 -2.039151 +C -2.293093 6.188793 -1.001343 +O -3.155606 7.339411 -1.229444 +C -2.976807 7.938938 -2.507695 +C -2.260770 6.869335 2.247075 +O -3.610933 6.914661 2.714029 +C -3.869325 8.112192 3.442647 +H 5.165379 -7.066174 -2.867680 +H 4.509721 -5.863659 -3.999959 +H 6.084180 -5.579135 -3.186806 +H 3.525254 -3.911602 -3.127798 +H 5.107614 -3.487931 -2.410211 +H 3.437281 -2.267175 -1.237388 +H 2.103780 -5.645765 -1.474981 +H -0.160837 -3.297236 -0.999598 +H -2.334783 -5.438536 -0.946751 +H -1.025651 -3.978821 -3.294324 +H -2.510164 -4.887761 -3.428949 +H -2.457420 -7.249622 -3.299587 +H -1.524160 -7.345992 -1.766902 +H -0.865181 -8.043271 -3.255527 +H -2.175860 -1.878131 -0.305227 +H -2.497632 -2.780669 1.945555 +H -0.785958 -4.905136 1.462888 +H 0.894343 -2.345658 3.162449 +H 0.370766 -4.040080 3.204089 +H -0.823644 -2.716365 3.355675 +H -2.274307 -5.280559 3.092734 +H -3.935894 -5.852382 2.858613 +H -3.655802 -4.174728 3.364274 +H -4.943941 -4.040476 -0.048164 +H -5.821991 -2.538639 1.818697 +H -6.798538 -4.782667 1.101632 +H -8.020321 -3.883686 0.165958 +H -9.727427 -4.770406 1.544908 +H -9.615572 -4.505931 3.294749 +H -8.506623 -5.653021 2.516168 +H -7.979931 -0.348035 -0.778143 +H -7.944285 -2.666305 -1.579719 +H -5.021202 -2.484987 -2.307390 +H -5.001031 -4.158487 -3.831972 +H -6.200330 -5.462729 -3.721298 +H -6.752939 -3.810626 -4.028786 +H -8.520550 -0.762428 -4.464261 +H -8.532592 0.038602 -2.884416 +H -9.275230 -1.585212 -3.084022 +H -7.173789 1.434893 -0.092274 +H -4.900045 0.353130 1.194442 +H -6.333888 2.914512 2.058931 +H -5.378793 1.814798 3.062627 +H -7.141111 1.050726 4.451946 +H -8.091739 2.395303 3.734513 +H -8.723788 0.732973 3.707600 +H -4.574622 4.040291 1.275250 +H -6.330628 3.984998 -0.173097 +H -4.788601 1.992151 -1.910247 +H -7.286609 2.137846 -4.269352 +H -6.074658 1.010908 -3.619422 +H -5.620156 2.700482 -4.016188 +H -5.793942 6.247044 -2.750595 +H -7.027859 5.059165 -2.281814 +H -6.336110 6.177919 -1.062148 +H -3.879567 5.859893 0.428084 +H -2.320096 4.745452 2.166120 +H 0.931259 6.054907 0.188175 +H -0.078958 2.926974 0.640803 +H 2.785848 3.716697 -0.163214 +H 1.435679 0.389429 0.544739 +H 4.632134 1.649866 -0.142207 +H 4.777395 -0.244686 -1.853419 +H 6.500020 -2.743320 0.722063 +H 5.049461 -4.217657 0.161549 +H 2.506084 -3.652486 1.735221 +H 3.150376 -6.293488 0.344882 +H 2.901216 -7.157078 2.658944 +H 1.202065 -7.617803 2.878138 +H 2.035830 -8.053069 1.374148 +H 4.631932 -4.578880 4.282159 +H 2.895825 -4.380855 3.976792 +H 4.056049 -3.126893 3.434254 +H 7.260228 -0.513603 1.425462 +H 6.871152 -3.222487 2.851089 +H 8.153483 -1.971713 2.965953 +H 7.186270 -2.409500 4.385285 +H 4.508660 0.359862 2.253289 +H 5.347629 1.846893 3.727630 +H 6.770092 2.815511 3.304749 +H 6.968558 1.083247 3.588627 +H 7.018823 0.244191 -2.488483 +H 6.305337 1.688570 -1.820527 +H 8.229171 -1.447710 -1.968000 +H 10.467101 -2.383234 -2.270086 +H 12.433603 -1.300929 -1.254813 +H 8.923780 2.502942 0.758845 +H 10.899939 3.547190 1.788239 +H 13.150913 2.545280 1.468113 +H 13.415840 0.502107 0.119623 +H 1.715839 0.390330 -1.861493 +H 3.835902 2.375973 -3.810063 +H 2.070137 2.236179 -3.821075 +H 3.092920 0.777224 -3.642617 +H 0.603570 2.750031 -2.234225 +H -1.775317 2.807431 -1.874724 +H -1.309221 1.539188 -3.038832 +H -2.437125 1.157186 -1.728030 +H 1.433222 3.820556 2.576983 +H 1.929665 5.244346 1.666095 +H 5.373147 4.795397 2.342315 +H 4.227044 5.695389 1.330595 +H 4.739573 4.036375 0.871417 +H -0.869778 7.614660 -0.246657 +H 0.992668 8.437791 -1.383115 +H 1.263309 7.898275 -3.049239 +H 1.777530 6.858363 -1.713300 +H -2.358719 5.542970 -1.886045 +H -2.851259 7.192189 -3.297566 +H -3.871129 8.528476 -2.731532 +H -2.123407 8.623077 -2.486356 +H -1.575166 6.934524 3.101412 +H -2.071882 7.737353 1.603880 +H -3.729791 8.987533 2.800220 +H -4.908007 8.094604 3.786171 +H -3.213247 8.177342 4.319121 diff --git a/structures_3d/KSZNGLWWMGUKDY-UHFFFAOYSA-N.pdb b/structures_3d/KSZNGLWWMGUKDY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..894641b0df266358314933858069bdaa85ea55aa --- /dev/null +++ b/structures_3d/KSZNGLWWMGUKDY-UHFFFAOYSA-N.pdb @@ -0,0 +1,261 @@ +HETATM 1 N1 UNL 1 -7.959 9.668 -2.303 1.00 0.00 N +HETATM 2 C1 UNL 1 -6.835 8.796 -2.652 1.00 0.00 C +HETATM 3 C2 UNL 1 -6.076 8.328 -1.411 1.00 0.00 C +HETATM 4 N2 UNL 1 -5.068 7.346 -1.742 1.00 0.00 N +HETATM 5 C3 UNL 1 -5.141 5.996 -1.591 1.00 0.00 C +HETATM 6 C4 UNL 1 -3.905 5.548 -2.008 1.00 0.00 C +HETATM 7 N3 UNL 1 -3.158 6.621 -2.417 1.00 0.00 N +HETATM 8 N4 UNL 1 -3.882 7.720 -2.249 1.00 0.00 N +HETATM 9 C5 UNL 1 -3.346 4.171 -2.026 1.00 0.00 C +HETATM 10 O1 UNL 1 -3.886 3.326 -1.002 1.00 0.00 O +HETATM 11 C6 UNL 1 -3.377 3.408 0.267 1.00 0.00 C +HETATM 12 C7 UNL 1 -2.477 4.378 0.687 1.00 0.00 C +HETATM 13 C8 UNL 1 -1.949 4.337 1.978 1.00 0.00 C +HETATM 14 C9 UNL 1 -3.819 2.430 1.185 1.00 0.00 C +HETATM 15 C10 UNL 1 -4.653 1.261 0.661 1.00 0.00 C +HETATM 16 N5 UNL 1 -3.754 0.136 0.427 1.00 0.00 N +HETATM 17 C11 UNL 1 -4.401 -1.041 -0.140 1.00 0.00 C +HETATM 18 C12 UNL 1 -3.352 -2.130 -0.355 1.00 0.00 C +HETATM 19 C13 UNL 1 -2.929 -2.420 -1.665 1.00 0.00 C +HETATM 20 O2 UNL 1 -3.485 -1.721 -2.708 1.00 0.00 O +HETATM 21 C14 UNL 1 -4.066 -2.549 -3.733 1.00 0.00 C +HETATM 22 C15 UNL 1 -5.228 -3.357 -3.276 1.00 0.00 C +HETATM 23 N6 UNL 1 -6.450 -2.781 -3.035 1.00 0.00 N +HETATM 24 N7 UNL 1 -7.287 -3.731 -2.635 1.00 0.00 N +HETATM 25 C16 UNL 1 -5.317 -4.710 -3.028 1.00 0.00 C +HETATM 26 N8 UNL 1 -6.602 -4.887 -2.615 1.00 0.00 N +HETATM 27 C17 UNL 1 -7.266 -6.121 -2.260 1.00 0.00 C +HETATM 28 C18 UNL 1 -6.926 -6.593 -0.844 1.00 0.00 C +HETATM 29 N9 UNL 1 -5.637 -7.288 -0.762 1.00 0.00 N +HETATM 30 C19 UNL 1 -1.916 -3.340 -1.885 1.00 0.00 C +HETATM 31 C20 UNL 1 -1.330 -4.006 -0.808 1.00 0.00 C +HETATM 32 C21 UNL 1 -1.704 -3.767 0.530 1.00 0.00 C +HETATM 33 C22 UNL 1 -2.755 -2.824 0.748 1.00 0.00 C +HETATM 34 C23 UNL 1 -3.174 -2.601 2.076 1.00 0.00 C +HETATM 35 C24 UNL 1 -2.629 -3.294 3.148 1.00 0.00 C +HETATM 36 C25 UNL 1 -3.336 2.438 2.536 1.00 0.00 C +HETATM 37 C26 UNL 1 -2.310 3.349 2.911 1.00 0.00 C +HETATM 38 C27 UNL 1 -1.673 3.217 4.184 1.00 0.00 C +HETATM 39 C28 UNL 1 -2.201 2.318 5.126 1.00 0.00 C +HETATM 40 C29 UNL 1 -3.286 1.517 4.811 1.00 0.00 C +HETATM 41 C30 UNL 1 -3.805 1.540 3.521 1.00 0.00 C +HETATM 42 O3 UNL 1 -1.691 2.137 6.384 1.00 0.00 O +HETATM 43 C31 UNL 1 -0.340 2.579 6.558 1.00 0.00 C +HETATM 44 C32 UNL 1 -0.125 3.970 5.994 1.00 0.00 C +HETATM 45 C33 UNL 1 -0.293 3.825 4.488 1.00 0.00 C +HETATM 46 C34 UNL 1 0.785 2.858 3.994 1.00 0.00 C +HETATM 47 C35 UNL 1 1.023 1.730 4.796 1.00 0.00 C +HETATM 48 O4 UNL 1 0.605 1.605 6.092 1.00 0.00 O +HETATM 49 C36 UNL 1 1.709 0.644 4.283 1.00 0.00 C +HETATM 50 C37 UNL 1 2.126 0.660 2.955 1.00 0.00 C +HETATM 51 C38 UNL 1 1.979 1.792 2.129 1.00 0.00 C +HETATM 52 C39 UNL 1 1.382 2.945 2.700 1.00 0.00 C +HETATM 53 C40 UNL 1 1.405 4.132 1.943 1.00 0.00 C +HETATM 54 C41 UNL 1 1.912 4.180 0.644 1.00 0.00 C +HETATM 55 C42 UNL 1 2.374 3.022 0.032 1.00 0.00 C +HETATM 56 O5 UNL 1 2.805 2.959 -1.269 1.00 0.00 O +HETATM 57 C43 UNL 1 3.226 4.165 -1.915 1.00 0.00 C +HETATM 58 C44 UNL 1 4.530 4.675 -1.418 1.00 0.00 C +HETATM 59 N10 UNL 1 4.663 5.958 -0.947 1.00 0.00 N +HETATM 60 N11 UNL 1 5.924 6.132 -0.574 1.00 0.00 N +HETATM 61 C45 UNL 1 5.748 4.036 -1.334 1.00 0.00 C +HETATM 62 N12 UNL 1 6.576 4.977 -0.807 1.00 0.00 N +HETATM 63 C46 UNL 1 7.988 4.866 -0.529 1.00 0.00 C +HETATM 64 C47 UNL 1 8.290 4.355 0.885 1.00 0.00 C +HETATM 65 N13 UNL 1 7.946 5.292 1.960 1.00 0.00 N +HETATM 66 C48 UNL 1 2.385 1.809 0.756 1.00 0.00 C +HETATM 67 C49 UNL 1 2.758 0.522 0.028 1.00 0.00 C +HETATM 68 N14 UNL 1 4.198 0.295 -0.106 1.00 0.00 N +HETATM 69 C50 UNL 1 4.700 -0.939 0.520 1.00 0.00 C +HETATM 70 C51 UNL 1 3.914 -2.208 0.190 1.00 0.00 C +HETATM 71 C52 UNL 1 3.782 -2.586 -1.163 1.00 0.00 C +HETATM 72 O6 UNL 1 4.569 -1.933 -2.075 1.00 0.00 O +HETATM 73 C53 UNL 1 4.045 -1.793 -3.404 1.00 0.00 C +HETATM 74 C54 UNL 1 4.506 -2.872 -4.320 1.00 0.00 C +HETATM 75 N15 UNL 1 3.607 -3.616 -5.043 1.00 0.00 N +HETATM 76 N16 UNL 1 4.281 -4.542 -5.713 1.00 0.00 N +HETATM 77 C55 UNL 1 5.779 -3.331 -4.584 1.00 0.00 C +HETATM 78 N17 UNL 1 5.583 -4.382 -5.425 1.00 0.00 N +HETATM 79 C56 UNL 1 6.573 -5.255 -6.014 1.00 0.00 C +HETATM 80 C57 UNL 1 6.904 -6.458 -5.127 1.00 0.00 C +HETATM 81 N18 UNL 1 7.832 -6.128 -4.041 1.00 0.00 N +HETATM 82 C58 UNL 1 2.931 -3.628 -1.500 1.00 0.00 C +HETATM 83 C59 UNL 1 2.162 -4.255 -0.520 1.00 0.00 C +HETATM 84 C60 UNL 1 2.256 -3.924 0.843 1.00 0.00 C +HETATM 85 C61 UNL 1 3.241 -2.963 1.210 1.00 0.00 C +HETATM 86 C62 UNL 1 3.510 -2.807 2.587 1.00 0.00 C +HETATM 87 C63 UNL 1 2.812 -3.510 3.564 1.00 0.00 C +HETATM 88 C64 UNL 1 1.773 -4.347 3.198 1.00 0.00 C +HETATM 89 O7 UNL 1 1.159 -4.987 4.240 1.00 0.00 O +HETATM 90 C65 UNL 1 1.440 -4.534 1.847 1.00 0.00 C +HETATM 91 C66 UNL 1 0.156 -5.313 1.545 1.00 0.00 C +HETATM 92 C67 UNL 1 -1.087 -4.422 1.649 1.00 0.00 C +HETATM 93 C68 UNL 1 -1.603 -4.202 2.938 1.00 0.00 C +HETATM 94 O8 UNL 1 -1.189 -4.859 4.062 1.00 0.00 O +HETATM 95 C69 UNL 1 -0.040 -5.696 3.923 1.00 0.00 C +HETATM 96 C70 UNL 1 0.024 -6.415 2.589 1.00 0.00 C +HETATM 97 H1 UNL 1 -8.374 10.035 -3.161 1.00 0.00 H +HETATM 98 H2 UNL 1 -8.694 9.123 -1.852 1.00 0.00 H +HETATM 99 H3 UNL 1 -6.155 9.343 -3.315 1.00 0.00 H +HETATM 100 H4 UNL 1 -7.213 7.935 -3.218 1.00 0.00 H +HETATM 101 H5 UNL 1 -5.575 9.165 -0.910 1.00 0.00 H +HETATM 102 H6 UNL 1 -6.757 7.865 -0.686 1.00 0.00 H +HETATM 103 H7 UNL 1 -6.002 5.485 -1.188 1.00 0.00 H +HETATM 104 H8 UNL 1 -2.249 4.166 -2.001 1.00 0.00 H +HETATM 105 H9 UNL 1 -3.622 3.709 -2.981 1.00 0.00 H +HETATM 106 H10 UNL 1 -2.133 5.174 0.035 1.00 0.00 H +HETATM 107 H11 UNL 1 -1.249 5.121 2.240 1.00 0.00 H +HETATM 108 H12 UNL 1 -5.183 1.532 -0.259 1.00 0.00 H +HETATM 109 H13 UNL 1 -5.439 1.001 1.377 1.00 0.00 H +HETATM 110 H14 UNL 1 -3.018 0.436 -0.213 1.00 0.00 H +HETATM 111 H15 UNL 1 -4.904 -0.776 -1.077 1.00 0.00 H +HETATM 112 H16 UNL 1 -5.191 -1.422 0.517 1.00 0.00 H +HETATM 113 H17 UNL 1 -3.303 -3.176 -4.211 1.00 0.00 H +HETATM 114 H18 UNL 1 -4.415 -1.863 -4.515 1.00 0.00 H +HETATM 115 H19 UNL 1 -4.604 -5.520 -3.076 1.00 0.00 H +HETATM 116 H20 UNL 1 -7.003 -6.873 -3.015 1.00 0.00 H +HETATM 117 H21 UNL 1 -8.345 -5.945 -2.338 1.00 0.00 H +HETATM 118 H22 UNL 1 -7.703 -7.288 -0.502 1.00 0.00 H +HETATM 119 H23 UNL 1 -6.921 -5.743 -0.150 1.00 0.00 H +HETATM 120 H24 UNL 1 -5.708 -8.214 -1.187 1.00 0.00 H +HETATM 121 H25 UNL 1 -5.404 -7.447 0.219 1.00 0.00 H +HETATM 122 H26 UNL 1 -1.549 -3.542 -2.888 1.00 0.00 H +HETATM 123 H27 UNL 1 -0.576 -4.740 -1.055 1.00 0.00 H +HETATM 124 H28 UNL 1 -3.945 -1.870 2.304 1.00 0.00 H +HETATM 125 H29 UNL 1 -2.997 -3.109 4.154 1.00 0.00 H +HETATM 126 H30 UNL 1 -3.676 0.816 5.543 1.00 0.00 H +HETATM 127 H31 UNL 1 -4.594 0.826 3.300 1.00 0.00 H +HETATM 128 H32 UNL 1 -0.189 2.633 7.643 1.00 0.00 H +HETATM 129 H33 UNL 1 0.879 4.340 6.237 1.00 0.00 H +HETATM 130 H34 UNL 1 -0.864 4.671 6.399 1.00 0.00 H +HETATM 131 H35 UNL 1 -0.192 4.826 4.067 1.00 0.00 H +HETATM 132 H36 UNL 1 1.860 -0.245 4.890 1.00 0.00 H +HETATM 133 H37 UNL 1 2.591 -0.244 2.581 1.00 0.00 H +HETATM 134 H38 UNL 1 1.054 5.068 2.365 1.00 0.00 H +HETATM 135 H39 UNL 1 1.897 5.140 0.136 1.00 0.00 H +HETATM 136 H40 UNL 1 2.435 4.925 -1.892 1.00 0.00 H +HETATM 137 H41 UNL 1 3.346 3.912 -2.975 1.00 0.00 H +HETATM 138 H42 UNL 1 6.067 3.036 -1.594 1.00 0.00 H +HETATM 139 H43 UNL 1 8.445 5.849 -0.700 1.00 0.00 H +HETATM 140 H44 UNL 1 8.412 4.178 -1.272 1.00 0.00 H +HETATM 141 H45 UNL 1 9.363 4.148 0.958 1.00 0.00 H +HETATM 142 H46 UNL 1 7.770 3.409 1.068 1.00 0.00 H +HETATM 143 H47 UNL 1 8.225 6.240 1.701 1.00 0.00 H +HETATM 144 H48 UNL 1 6.926 5.348 2.042 1.00 0.00 H +HETATM 145 H49 UNL 1 2.340 0.566 -0.988 1.00 0.00 H +HETATM 146 H50 UNL 1 2.211 -0.315 0.472 1.00 0.00 H +HETATM 147 H51 UNL 1 4.697 1.099 0.264 1.00 0.00 H +HETATM 148 H52 UNL 1 5.739 -1.093 0.201 1.00 0.00 H +HETATM 149 H53 UNL 1 4.751 -0.750 1.591 1.00 0.00 H +HETATM 150 H54 UNL 1 4.424 -0.838 -3.786 1.00 0.00 H +HETATM 151 H55 UNL 1 2.950 -1.699 -3.400 1.00 0.00 H +HETATM 152 H56 UNL 1 6.755 -3.044 -4.222 1.00 0.00 H +HETATM 153 H57 UNL 1 6.167 -5.603 -6.973 1.00 0.00 H +HETATM 154 H58 UNL 1 7.465 -4.660 -6.239 1.00 0.00 H +HETATM 155 H59 UNL 1 7.371 -7.241 -5.738 1.00 0.00 H +HETATM 156 H60 UNL 1 5.989 -6.884 -4.698 1.00 0.00 H +HETATM 157 H61 UNL 1 8.773 -5.994 -4.409 1.00 0.00 H +HETATM 158 H62 UNL 1 7.891 -6.918 -3.397 1.00 0.00 H +HETATM 159 H63 UNL 1 2.833 -3.990 -2.518 1.00 0.00 H +HETATM 160 H64 UNL 1 1.530 -5.071 -0.853 1.00 0.00 H +HETATM 161 H65 UNL 1 4.302 -2.155 2.942 1.00 0.00 H +HETATM 162 H66 UNL 1 3.063 -3.378 4.612 1.00 0.00 H +HETATM 163 H67 UNL 1 0.206 -5.823 0.582 1.00 0.00 H +HETATM 164 H68 UNL 1 -0.140 -6.460 4.702 1.00 0.00 H +HETATM 165 H69 UNL 1 0.886 -7.093 2.551 1.00 0.00 H +HETATM 166 H70 UNL 1 -0.886 -7.004 2.417 1.00 0.00 H +CONECT 1 2 97 98 +CONECT 2 3 99 100 +CONECT 3 4 101 102 +CONECT 4 5 8 +CONECT 5 6 6 103 +CONECT 6 7 9 +CONECT 7 8 8 +CONECT 9 10 104 105 +CONECT 10 11 +CONECT 11 12 14 14 +CONECT 12 13 13 106 +CONECT 13 37 107 +CONECT 14 15 36 +CONECT 15 16 108 109 +CONECT 16 17 110 +CONECT 17 18 111 112 +CONECT 18 19 19 33 +CONECT 19 20 30 +CONECT 20 21 +CONECT 21 22 113 114 +CONECT 22 23 25 25 +CONECT 23 24 24 +CONECT 24 26 +CONECT 25 26 115 +CONECT 26 27 +CONECT 27 28 116 117 +CONECT 28 29 118 119 +CONECT 29 120 121 +CONECT 30 31 31 122 +CONECT 31 32 123 +CONECT 32 33 92 92 +CONECT 33 34 34 +CONECT 34 35 124 +CONECT 35 93 93 125 +CONECT 36 37 41 41 +CONECT 37 38 38 +CONECT 38 39 45 +CONECT 39 40 40 42 +CONECT 40 41 126 +CONECT 41 127 +CONECT 42 43 +CONECT 43 44 48 128 +CONECT 44 45 129 130 +CONECT 45 46 131 +CONECT 46 47 52 52 +CONECT 47 48 49 49 +CONECT 49 50 132 +CONECT 50 51 51 133 +CONECT 51 52 66 +CONECT 52 53 +CONECT 53 54 54 134 +CONECT 54 55 135 +CONECT 55 56 66 66 +CONECT 56 57 +CONECT 57 58 136 137 +CONECT 58 59 61 61 +CONECT 59 60 60 +CONECT 60 62 +CONECT 61 62 138 +CONECT 62 63 +CONECT 63 64 139 140 +CONECT 64 65 141 142 +CONECT 65 143 144 +CONECT 66 67 +CONECT 67 68 145 146 +CONECT 68 69 147 +CONECT 69 70 148 149 +CONECT 70 71 71 85 +CONECT 71 72 82 +CONECT 72 73 +CONECT 73 74 150 151 +CONECT 74 75 77 77 +CONECT 75 76 76 +CONECT 76 78 +CONECT 77 78 152 +CONECT 78 79 +CONECT 79 80 153 154 +CONECT 80 81 155 156 +CONECT 81 157 158 +CONECT 82 83 83 159 +CONECT 83 84 160 +CONECT 84 85 90 90 +CONECT 85 86 86 +CONECT 86 87 161 +CONECT 87 88 88 162 +CONECT 88 89 90 +CONECT 89 95 +CONECT 90 91 +CONECT 91 92 96 163 +CONECT 92 93 +CONECT 93 94 +CONECT 94 95 +CONECT 95 96 164 +CONECT 96 165 166 +END diff --git a/structures_3d/KSZNGLWWMGUKDY-UHFFFAOYSA-N.sdf b/structures_3d/KSZNGLWWMGUKDY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..23c4973766c57a38b10dd734c52fa0bf39aed414 --- /dev/null +++ b/structures_3d/KSZNGLWWMGUKDY-UHFFFAOYSA-N.sdf @@ -0,0 +1,353 @@ + + RDKit 3D + +166182 0 0 0 0 0 0 0 0999 V2000 + -7.9589 9.6681 -2.3034 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8348 8.7960 -2.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0762 8.3276 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0681 7.3456 -1.7423 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1407 5.9961 -1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9053 5.5476 -2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1579 6.6215 -2.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8819 7.7199 -2.2493 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3458 4.1705 -2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8865 3.3256 -1.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3766 3.4078 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4769 4.3782 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9495 4.3372 1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8192 2.4303 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6530 1.2614 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7541 0.1364 0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4008 -1.0406 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3518 -2.1296 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9295 -2.4196 -1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4849 -1.7213 -2.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0656 -2.5490 -3.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2281 -3.3572 -3.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4500 -2.7807 -3.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2866 -3.7307 -2.6353 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3171 -4.7096 -3.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6018 -4.8871 -2.6154 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2662 -6.1206 -2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9260 -6.5930 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6367 -7.2883 -0.7617 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9157 -3.3399 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3296 -4.0061 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7037 -3.7672 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7552 -2.8243 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1736 -2.6007 2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6294 -3.2943 3.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3357 2.4382 2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3103 3.3495 2.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6732 3.2167 4.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2007 2.3177 5.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2859 1.5175 4.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8050 1.5404 3.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6912 2.1367 6.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3399 2.5789 6.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1248 3.9701 5.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2929 3.8245 4.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7854 2.8578 3.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0234 1.7299 4.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6050 1.6047 6.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7091 0.6435 4.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1260 0.6595 2.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9791 1.7924 2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3817 2.9450 2.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4048 4.1316 1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9118 4.1799 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3743 3.0218 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8047 2.9591 -1.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2256 4.1648 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5297 4.6753 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6633 5.9582 -0.9471 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9238 6.1319 -0.5745 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7484 4.0357 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5755 4.9774 -0.8065 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9882 4.8661 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2895 4.3554 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9462 5.2923 1.9598 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3846 1.8092 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7578 0.5215 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1984 0.2955 -0.1064 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7001 -0.9388 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9142 -2.2082 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7819 -2.5864 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5686 -1.9325 -2.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0451 -1.7926 -3.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5064 -2.8725 -4.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6065 -3.6160 -5.0425 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2808 -4.5423 -5.7135 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7794 -3.3314 -4.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5831 -4.3821 -5.4251 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5729 -5.2551 -6.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9040 -6.4578 -5.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8318 -6.1275 -4.0413 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9309 -3.6279 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1619 -4.2547 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2563 -3.9241 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2413 -2.9626 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5101 -2.8070 2.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8119 -3.5098 3.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7725 -4.3467 3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1591 -4.9866 4.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4396 -4.5340 1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1561 -5.3132 1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0868 -4.4223 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6033 -4.2018 2.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1895 -4.8592 4.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0403 -5.6964 3.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0242 -6.4154 2.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3738 10.0348 -3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6942 9.1228 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1555 9.3433 -3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2127 7.9354 -3.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5745 9.1652 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7574 7.8652 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0024 5.4854 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2489 4.1664 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6225 3.7088 -2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1327 5.1739 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2488 5.1211 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1834 1.5317 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4394 1.0014 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0180 0.4358 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9037 -0.7762 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1912 -1.4219 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3032 -3.1762 -4.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4147 -1.8628 -4.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6039 -5.5197 -3.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0033 -6.8725 -3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3454 -5.9454 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7025 -7.2876 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9205 -5.7428 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7081 -8.2145 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4037 -7.4466 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5489 -3.5425 -2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5759 -4.7403 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9450 -1.8695 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9972 -3.1090 4.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6764 0.8165 5.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5938 0.8258 3.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1895 2.6331 7.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8791 4.3402 6.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8639 4.6713 6.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1917 4.8258 4.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8600 -0.2452 4.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5910 -0.2435 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0539 5.0681 2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8970 5.1398 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4353 4.9247 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3460 3.9120 -2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0675 3.0356 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4446 5.8494 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4122 4.1784 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3631 4.1482 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7699 3.4087 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2251 6.2397 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9259 5.3480 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3395 0.5659 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2112 -0.3151 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6972 1.0994 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7386 -1.0930 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7514 -0.7496 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4241 -0.8375 -3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9504 -1.6990 -3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7545 -3.0437 -4.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1673 -5.6025 -6.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4649 -4.6598 -6.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3707 -7.2406 -5.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9890 -6.8840 -4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7730 -5.9945 -4.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8913 -6.9176 -3.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8332 -3.9895 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5302 -5.0710 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3021 -2.1549 2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0634 -3.3779 4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -5.8227 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1401 -6.4598 4.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8863 -7.0925 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8856 -7.0038 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 6 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 11 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 22 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 19 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 14 36 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 39 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 47 49 2 0 + 49 50 1 0 + 50 51 2 0 + 51 52 1 0 + 52 53 1 0 + 53 54 2 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 2 0 + 58 61 2 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 55 66 2 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 2 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 2 0 + 74 77 2 0 + 77 78 1 0 + 78 79 1 0 + 79 80 1 0 + 80 81 1 0 + 71 82 1 0 + 82 83 2 0 + 83 84 1 0 + 84 85 1 0 + 85 86 2 0 + 86 87 1 0 + 87 88 2 0 + 88 89 1 0 + 88 90 1 0 + 90 91 1 0 + 91 92 1 0 + 92 93 1 0 + 93 94 1 0 + 94 95 1 0 + 95 96 1 0 + 8 4 1 0 + 37 13 1 0 + 33 18 1 0 + 26 24 1 0 + 92 32 2 0 + 93 35 2 0 + 41 36 2 0 + 45 38 1 0 + 48 43 1 0 + 52 46 2 0 + 66 51 1 0 + 62 60 1 0 + 85 70 1 0 + 78 76 1 0 + 90 84 2 0 + 95 89 1 0 + 96 91 1 0 + 1 97 1 0 + 1 98 1 0 + 2 99 1 0 + 2100 1 0 + 3101 1 0 + 3102 1 0 + 5103 1 0 + 9104 1 0 + 9105 1 0 + 12106 1 0 + 13107 1 0 + 15108 1 0 + 15109 1 0 + 16110 1 0 + 17111 1 0 + 17112 1 0 + 21113 1 0 + 21114 1 0 + 25115 1 0 + 27116 1 0 + 27117 1 0 + 28118 1 0 + 28119 1 0 + 29120 1 0 + 29121 1 0 + 30122 1 0 + 31123 1 0 + 34124 1 0 + 35125 1 0 + 40126 1 0 + 41127 1 0 + 43128 1 0 + 44129 1 0 + 44130 1 0 + 45131 1 0 + 49132 1 0 + 50133 1 0 + 53134 1 0 + 54135 1 0 + 57136 1 0 + 57137 1 0 + 61138 1 0 + 63139 1 0 + 63140 1 0 + 64141 1 0 + 64142 1 0 + 65143 1 0 + 65144 1 0 + 67145 1 0 + 67146 1 0 + 68147 1 0 + 69148 1 0 + 69149 1 0 + 73150 1 0 + 73151 1 0 + 77152 1 0 + 79153 1 0 + 79154 1 0 + 80155 1 0 + 80156 1 0 + 81157 1 0 + 81158 1 0 + 82159 1 0 + 83160 1 0 + 86161 1 0 + 87162 1 0 + 91163 1 0 + 95164 1 0 + 96165 1 0 + 96166 1 0 +M END diff --git a/structures_3d/KSZNGLWWMGUKDY-UHFFFAOYSA-N.xyz b/structures_3d/KSZNGLWWMGUKDY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..efcaff995a36c6ca10d6716be11e66a3245aec8a --- /dev/null +++ b/structures_3d/KSZNGLWWMGUKDY-UHFFFAOYSA-N.xyz @@ -0,0 +1,168 @@ +166 + +N -7.958944 9.668093 -2.303437 +C -6.834809 8.796004 -2.651802 +C -6.076232 8.327580 -1.410582 +N -5.068080 7.345598 -1.742318 +C -5.140659 5.996124 -1.591000 +C -3.905288 5.547644 -2.007646 +N -3.157939 6.621497 -2.416783 +N -3.881863 7.719851 -2.249338 +C -3.345832 4.170529 -2.026057 +O -3.886453 3.325554 -1.002285 +C -3.376613 3.407785 0.266780 +C -2.476910 4.378231 0.687342 +C -1.949483 4.337217 1.978224 +C -3.819166 2.430259 1.184711 +C -4.652989 1.261443 0.661094 +N -3.754112 0.136449 0.426653 +C -4.400848 -1.040573 -0.140308 +C -3.351755 -2.129594 -0.354980 +C -2.929453 -2.419642 -1.665035 +O -3.484947 -1.721341 -2.707724 +C -4.065592 -2.548988 -3.733357 +C -5.228148 -3.357205 -3.276300 +N -6.450042 -2.780664 -3.034511 +N -7.286597 -3.730659 -2.635279 +C -5.317103 -4.709630 -3.027730 +N -6.601786 -4.887150 -2.615428 +C -7.266196 -6.120648 -2.260372 +C -6.926013 -6.592958 -0.844046 +N -5.636654 -7.288321 -0.761733 +C -1.915711 -3.339879 -1.885315 +C -1.329608 -4.006110 -0.807607 +C -1.703735 -3.767193 0.529892 +C -2.755186 -2.824276 0.747572 +C -3.173615 -2.600746 2.075994 +C -2.629411 -3.294331 3.148326 +C -3.335743 2.438188 2.536317 +C -2.310337 3.349460 2.911411 +C -1.673171 3.216664 4.183515 +C -2.200682 2.317738 5.125936 +C -3.285948 1.517465 4.811285 +C -3.804999 1.540374 3.521361 +O -1.691222 2.136655 6.383624 +C -0.339898 2.578904 6.558139 +C -0.124757 3.970132 5.994457 +C -0.292939 3.824524 4.488457 +C 0.785418 2.857768 3.994488 +C 1.023355 1.729915 4.795870 +O 0.604963 1.604721 6.091826 +C 1.709116 0.643516 4.283151 +C 2.125966 0.659503 2.955166 +C 1.979096 1.792361 2.128651 +C 1.381668 2.944969 2.699586 +C 1.404797 4.131632 1.943427 +C 1.911841 4.179895 0.644283 +C 2.374328 3.021847 0.031609 +O 2.804682 2.959130 -1.268686 +C 3.225588 4.164795 -1.914967 +C 4.529739 4.675255 -1.417725 +N 4.663339 5.958228 -0.947126 +N 5.923841 6.131946 -0.574472 +C 5.748376 4.035697 -1.334229 +N 6.575511 4.977370 -0.806540 +C 7.988191 4.866086 -0.528707 +C 8.289520 4.355404 0.884817 +N 7.946241 5.292302 1.959840 +C 2.384551 1.809243 0.755707 +C 2.757837 0.521546 0.027799 +N 4.198395 0.295465 -0.106396 +C 4.700118 -0.938809 0.519925 +C 3.914216 -2.208209 0.189735 +C 3.781852 -2.586442 -1.162502 +O 4.568606 -1.932533 -2.074888 +C 4.045075 -1.792596 -3.404258 +C 4.506406 -2.872484 -4.320057 +N 3.606519 -3.616030 -5.042543 +N 4.280821 -4.542275 -5.713485 +C 5.779357 -3.331398 -4.583648 +N 5.583092 -4.382137 -5.425136 +C 6.572916 -5.255061 -6.014399 +C 6.904035 -6.457784 -5.127257 +N 7.831843 -6.127511 -4.041277 +C 2.930891 -3.627863 -1.500416 +C 2.161887 -4.254731 -0.520415 +C 2.256262 -3.924079 0.842697 +C 3.241289 -2.962600 1.209633 +C 3.510141 -2.807024 2.587390 +C 2.811857 -3.509794 3.563793 +C 1.772523 -4.346706 3.198315 +O 1.159113 -4.986575 4.239962 +C 1.439618 -4.534049 1.847472 +C 0.156104 -5.313179 1.545254 +C -1.086836 -4.422251 1.648674 +C -1.603344 -4.201848 2.937938 +O -1.189465 -4.859232 4.062231 +C -0.040298 -5.696394 3.922614 +C 0.024226 -6.415353 2.589103 +H -8.373793 10.034752 -3.160666 +H -8.694221 9.122805 -1.852120 +H -6.155465 9.343332 -3.315320 +H -7.212695 7.935403 -3.217529 +H -5.574509 9.165238 -0.909575 +H -6.757399 7.865206 -0.685711 +H -6.002382 5.485395 -1.188132 +H -2.248919 4.166438 -2.000898 +H -3.622470 3.708813 -2.980869 +H -2.132651 5.173874 0.034573 +H -1.248784 5.121076 2.239778 +H -5.183374 1.531659 -0.259245 +H -5.439368 1.001417 1.376645 +H -3.017977 0.435843 -0.212833 +H -4.903740 -0.776157 -1.077394 +H -5.191249 -1.421932 0.517276 +H -3.303174 -3.176166 -4.210967 +H -4.414740 -1.862844 -4.514602 +H -4.603928 -5.519699 -3.075631 +H -7.003291 -6.872548 -3.014780 +H -8.345432 -5.945376 -2.338079 +H -7.702503 -7.287590 -0.501541 +H -6.920506 -5.742813 -0.149900 +H -5.708148 -8.214494 -1.186539 +H -5.403747 -7.446590 0.219451 +H -1.548902 -3.542473 -2.888052 +H -0.575889 -4.740324 -1.055038 +H -3.945016 -1.869504 2.303756 +H -2.997156 -3.109044 4.153962 +H -3.676395 0.816497 5.543221 +H -4.593782 0.825759 3.300100 +H -0.189497 2.633111 7.642590 +H 0.879051 4.340152 6.236692 +H -0.863946 4.671284 6.398913 +H -0.191716 4.825810 4.066561 +H 1.859980 -0.245217 4.890493 +H 2.590963 -0.243509 2.581284 +H 1.053899 5.068087 2.365453 +H 1.896996 5.139820 0.136334 +H 2.435309 4.924687 -1.891829 +H 3.345973 3.912030 -2.975190 +H 6.067460 3.035611 -1.594023 +H 8.444635 5.849358 -0.700015 +H 8.412236 4.178423 -1.272039 +H 9.363132 4.148224 0.957523 +H 7.769853 3.408724 1.068124 +H 8.225146 6.239650 1.700553 +H 6.925891 5.348032 2.042182 +H 2.339530 0.565944 -0.988497 +H 2.211204 -0.315055 0.472264 +H 4.697190 1.099374 0.264291 +H 5.738600 -1.093046 0.200590 +H 4.751355 -0.749612 1.591468 +H 4.424059 -0.837506 -3.785781 +H 2.950411 -1.699027 -3.400480 +H 6.754546 -3.043657 -4.221613 +H 6.167302 -5.602528 -6.973289 +H 7.464868 -4.659850 -6.239137 +H 7.370709 -7.240593 -5.738392 +H 5.989003 -6.884017 -4.698223 +H 8.773032 -5.994494 -4.408788 +H 7.891279 -6.917611 -3.397257 +H 2.833203 -3.989523 -2.518479 +H 1.530194 -5.071006 -0.853150 +H 4.302058 -2.154909 2.941902 +H 3.063419 -3.377900 4.612232 +H 0.205921 -5.822729 0.582469 +H -0.140091 -6.459830 4.701511 +H 0.886308 -7.092550 2.550900 +H -0.885575 -7.003810 2.416580 diff --git a/structures_3d/KTCOMENVKFBYIM-BQYQJAHWSA-N.pdb b/structures_3d/KTCOMENVKFBYIM-BQYQJAHWSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8715cbed25642d7f067328b1dab674ab81ab2fdb --- /dev/null +++ b/structures_3d/KTCOMENVKFBYIM-BQYQJAHWSA-N.pdb @@ -0,0 +1,73 @@ +HETATM 1 C1 UNL 1 0.341 -0.203 0.635 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.350 -0.478 -0.485 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.813 -0.357 -0.608 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.537 0.674 -0.009 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.916 0.755 -0.194 1.00 0.00 C +HETATM 6 N1 UNL 1 -4.565 -0.154 -0.957 1.00 0.00 N1+ +HETATM 7 C6 UNL 1 -3.885 -1.155 -1.560 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.505 -1.270 -1.403 1.00 0.00 C +HETATM 9 C8 UNL 1 -6.036 -0.044 -1.144 1.00 0.00 C +HETATM 10 C9 UNL 1 -6.739 -0.814 -0.032 1.00 0.00 C +HETATM 11 C10 UNL 1 -8.258 -0.853 -0.197 1.00 0.00 C +HETATM 12 C11 UNL 1 -8.914 0.514 -0.078 1.00 0.00 C +HETATM 13 C12 UNL 1 1.804 -0.325 0.758 1.00 0.00 C +HETATM 14 C13 UNL 1 2.497 0.589 1.554 1.00 0.00 C +HETATM 15 C14 UNL 1 3.876 0.473 1.711 1.00 0.00 C +HETATM 16 N2 UNL 1 4.557 -0.528 1.107 1.00 0.00 N1+ +HETATM 17 C15 UNL 1 3.908 -1.437 0.345 1.00 0.00 C +HETATM 18 C16 UNL 1 2.529 -1.356 0.160 1.00 0.00 C +HETATM 19 C17 UNL 1 6.026 -0.637 1.294 1.00 0.00 C +HETATM 20 C18 UNL 1 6.731 0.156 0.201 1.00 0.00 C +HETATM 21 C19 UNL 1 8.249 0.074 0.351 1.00 0.00 C +HETATM 22 C20 UNL 1 8.960 0.863 -0.737 1.00 0.00 C +HETATM 23 H1 UNL 1 -0.171 0.138 1.534 1.00 0.00 H +HETATM 24 H2 UNL 1 0.163 -0.820 -1.383 1.00 0.00 H +HETATM 25 H3 UNL 1 -2.043 1.433 0.594 1.00 0.00 H +HETATM 26 H4 UNL 1 -4.508 1.545 0.261 1.00 0.00 H +HETATM 27 H5 UNL 1 -4.452 -1.857 -2.165 1.00 0.00 H +HETATM 28 H6 UNL 1 -1.984 -2.085 -1.903 1.00 0.00 H +HETATM 29 H7 UNL 1 -6.288 1.022 -1.138 1.00 0.00 H +HETATM 30 H8 UNL 1 -6.279 -0.444 -2.134 1.00 0.00 H +HETATM 31 H9 UNL 1 -6.483 -0.379 0.942 1.00 0.00 H +HETATM 32 H10 UNL 1 -6.366 -1.845 -0.013 1.00 0.00 H +HETATM 33 H11 UNL 1 -8.676 -1.508 0.577 1.00 0.00 H +HETATM 34 H12 UNL 1 -8.517 -1.298 -1.164 1.00 0.00 H +HETATM 35 H13 UNL 1 -10.004 0.412 -0.113 1.00 0.00 H +HETATM 36 H14 UNL 1 -8.617 1.175 -0.897 1.00 0.00 H +HETATM 37 H15 UNL 1 -8.649 0.996 0.869 1.00 0.00 H +HETATM 38 H16 UNL 1 1.976 1.404 2.053 1.00 0.00 H +HETATM 39 H17 UNL 1 4.444 1.175 2.316 1.00 0.00 H +HETATM 40 H18 UNL 1 4.500 -2.226 -0.111 1.00 0.00 H +HETATM 41 H19 UNL 1 2.035 -2.114 -0.443 1.00 0.00 H +HETATM 42 H20 UNL 1 6.267 -0.258 2.294 1.00 0.00 H +HETATM 43 H21 UNL 1 6.291 -1.700 1.264 1.00 0.00 H +HETATM 44 H22 UNL 1 6.435 -0.226 -0.784 1.00 0.00 H +HETATM 45 H23 UNL 1 6.411 1.205 0.238 1.00 0.00 H +HETATM 46 H24 UNL 1 8.571 -0.972 0.305 1.00 0.00 H +HETATM 47 H25 UNL 1 8.547 0.464 1.331 1.00 0.00 H +HETATM 48 H26 UNL 1 10.044 0.791 -0.611 1.00 0.00 H +HETATM 49 H27 UNL 1 8.707 0.477 -1.730 1.00 0.00 H +HETATM 50 H28 UNL 1 8.683 1.921 -0.699 1.00 0.00 H +CONECT 1 2 2 13 23 +CONECT 2 3 24 +CONECT 3 4 4 8 +CONECT 4 5 25 +CONECT 5 6 6 26 +CONECT 6 7 9 +CONECT 7 8 8 27 +CONECT 8 28 +CONECT 9 10 29 30 +CONECT 10 11 31 32 +CONECT 11 12 33 34 +CONECT 12 35 36 37 +CONECT 13 14 14 18 +CONECT 14 15 38 +CONECT 15 16 16 39 +CONECT 16 17 19 +CONECT 17 18 18 40 +CONECT 18 41 +CONECT 19 20 42 43 +CONECT 20 21 44 45 +CONECT 21 22 46 47 +CONECT 22 48 49 50 +END diff --git a/structures_3d/KTCOMENVKFBYIM-BQYQJAHWSA-N.sdf b/structures_3d/KTCOMENVKFBYIM-BQYQJAHWSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..38ee9a69cb82935cc55b278147e3610428ff235c --- /dev/null +++ b/structures_3d/KTCOMENVKFBYIM-BQYQJAHWSA-N.sdf @@ -0,0 +1,107 @@ + + RDKit 3D + + 50 51 0 0 0 0 0 0 0 0999 V2000 + 0.3415 -0.2032 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3496 -0.4783 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8125 -0.3570 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5371 0.6739 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9158 0.7552 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5649 -0.1539 -0.9567 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8846 -1.1546 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5054 -1.2704 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0356 -0.0437 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7387 -0.8137 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2581 -0.8526 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9141 0.5144 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8044 -0.3245 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4972 0.5890 1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8764 0.4731 1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5568 -0.5276 1.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9076 -1.4367 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5290 -1.3555 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0264 -0.6369 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7310 0.1562 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2487 0.0742 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9596 0.8630 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1709 0.1383 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1627 -0.8197 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0430 1.4328 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5078 1.5447 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4518 -1.8570 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9839 -2.0853 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2878 1.0218 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2791 -0.4442 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4831 -0.3792 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3658 -1.8453 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6756 -1.5084 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5170 -1.2985 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0035 0.4124 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6169 1.1747 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6494 0.9961 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9757 1.4039 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4438 1.1754 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4995 -2.2263 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0348 -2.1144 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2673 -0.2578 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2912 -1.6998 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4346 -0.2260 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4108 1.2046 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5713 -0.9725 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5474 0.4637 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0443 0.7906 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7070 0.4773 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6830 1.9214 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 6 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 1 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 16 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 8 3 1 0 + 18 13 1 0 + 1 23 1 0 + 2 24 1 0 + 4 25 1 0 + 5 26 1 0 + 7 27 1 0 + 8 28 1 0 + 9 29 1 0 + 9 30 1 0 + 10 31 1 0 + 10 32 1 0 + 11 33 1 0 + 11 34 1 0 + 12 35 1 0 + 12 36 1 0 + 12 37 1 0 + 14 38 1 0 + 15 39 1 0 + 17 40 1 0 + 18 41 1 0 + 19 42 1 0 + 19 43 1 0 + 20 44 1 0 + 20 45 1 0 + 21 46 1 0 + 21 47 1 0 + 22 48 1 0 + 22 49 1 0 + 22 50 1 0 +M CHG 2 6 1 16 1 +M END diff --git a/structures_3d/KTCOMENVKFBYIM-BQYQJAHWSA-N.xyz b/structures_3d/KTCOMENVKFBYIM-BQYQJAHWSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..74451f5607980a04e4c34e6b4613f5184509d3dd --- /dev/null +++ b/structures_3d/KTCOMENVKFBYIM-BQYQJAHWSA-N.xyz @@ -0,0 +1,52 @@ +50 + +C 0.341460 -0.203180 0.635290 +C -0.349634 -0.478322 -0.484729 +C -1.812547 -0.356984 -0.607824 +C -2.537135 0.673948 -0.009321 +C -3.915778 0.755168 -0.194073 +N -4.564926 -0.153898 -0.956687 +C -3.884562 -1.154552 -1.560441 +C -2.505377 -1.270413 -1.403216 +C -6.035615 -0.043734 -1.144053 +C -6.738676 -0.813720 -0.031643 +C -8.258119 -0.852598 -0.196708 +C -8.914073 0.514358 -0.077558 +C 1.804372 -0.324506 0.758371 +C 2.497222 0.588993 1.553642 +C 3.876393 0.473098 1.710797 +N 4.556753 -0.527616 1.107144 +C 3.907637 -1.436719 0.344669 +C 2.528956 -1.355501 0.159964 +C 6.026411 -0.636925 1.294463 +C 6.731014 0.156176 0.200514 +C 8.248666 0.074213 0.350594 +C 8.959612 0.862987 -0.737396 +H -0.170907 0.138252 1.533576 +H 0.162739 -0.819749 -1.383014 +H -2.042984 1.432765 0.593741 +H -4.507809 1.544716 0.261350 +H -4.451799 -1.857028 -2.165482 +H -1.983866 -2.085306 -1.902782 +H -6.287811 1.021837 -1.138212 +H -6.279070 -0.444171 -2.134400 +H -6.483073 -0.379168 0.942476 +H -6.365807 -1.845331 -0.013211 +H -8.675609 -1.508423 0.576574 +H -8.517015 -1.298464 -1.164105 +H -10.003510 0.412352 -0.112655 +H -8.616917 1.174747 -0.897449 +H -8.649356 0.996128 0.868963 +H 1.975742 1.403923 2.053174 +H 4.443792 1.175449 2.315857 +H 4.499516 -2.226282 -0.110898 +H 2.034787 -2.114361 -0.443035 +H 6.267274 -0.257831 2.293936 +H 6.291175 -1.699767 1.263892 +H 6.434601 -0.226043 -0.783932 +H 6.410810 1.204582 0.237932 +H 8.571300 -0.972489 0.305130 +H 8.547434 0.463734 1.330777 +H 10.044332 0.790577 -0.610738 +H 8.706995 0.477318 -1.730265 +H 8.682978 1.921448 -0.699000 diff --git a/structures_3d/KTHDTJVBEPMMGL-UHFFFAOYSA-M.pdb b/structures_3d/KTHDTJVBEPMMGL-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1402a635619497381d9055a638ab683acd6e549d --- /dev/null +++ b/structures_3d/KTHDTJVBEPMMGL-UHFFFAOYSA-M.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 -1.430 -1.244 0.746 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.079 0.140 0.217 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.587 1.226 1.226 1.00 0.00 C +HETATM 4 O1 UNL 1 -0.680 2.036 1.604 1.00 0.00 O +HETATM 5 O2 UNL 1 -2.810 1.186 1.534 1.00 0.00 O1- +HETATM 6 N1 UNL 1 0.374 0.262 -0.009 1.00 0.00 N +HETATM 7 C4 UNL 1 1.039 -0.235 -1.092 1.00 0.00 C +HETATM 8 O3 UNL 1 0.544 -0.963 -1.948 1.00 0.00 O +HETATM 9 C5 UNL 1 2.482 0.189 -1.162 1.00 0.00 C +HETATM 10 H1 UNL 1 -0.959 -1.424 1.719 1.00 0.00 H +HETATM 11 H2 UNL 1 -2.511 -1.361 0.871 1.00 0.00 H +HETATM 12 H3 UNL 1 -1.086 -2.028 0.063 1.00 0.00 H +HETATM 13 H4 UNL 1 -1.577 0.306 -0.745 1.00 0.00 H +HETATM 14 H5 UNL 1 0.755 1.042 0.530 1.00 0.00 H +HETATM 15 H6 UNL 1 2.608 0.890 -1.991 1.00 0.00 H +HETATM 16 H7 UNL 1 3.107 -0.693 -1.326 1.00 0.00 H +HETATM 17 H8 UNL 1 2.809 0.672 -0.237 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 6 13 +CONECT 3 4 4 5 +CONECT 6 7 14 +CONECT 7 8 8 9 +CONECT 9 15 16 17 +END diff --git a/structures_3d/KTHDTJVBEPMMGL-UHFFFAOYSA-M.sdf b/structures_3d/KTHDTJVBEPMMGL-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..182bbd0eb7d17a5d7351c16024efd76c2219c739 --- /dev/null +++ b/structures_3d/KTHDTJVBEPMMGL-UHFFFAOYSA-M.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 16 0 0 0 0 0 0 0 0999 V2000 + -1.4297 -1.2437 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0785 0.1397 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5868 1.2259 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6796 2.0357 1.6041 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8097 1.1855 1.5336 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3742 0.2625 -0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0394 -0.2354 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5441 -0.9629 -1.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4821 0.1892 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9593 -1.4236 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5112 -1.3613 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0862 -2.0280 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5770 0.3061 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7546 1.0416 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6084 0.8904 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1066 -0.6935 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8086 0.6719 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 6 14 1 0 + 9 15 1 0 + 9 16 1 0 + 9 17 1 0 +M CHG 1 5 -1 +M END diff --git a/structures_3d/KTHDTJVBEPMMGL-UHFFFAOYSA-M.xyz b/structures_3d/KTHDTJVBEPMMGL-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..860f661bebe3e58530c2c0a0b1456399bc59adee --- /dev/null +++ b/structures_3d/KTHDTJVBEPMMGL-UHFFFAOYSA-M.xyz @@ -0,0 +1,19 @@ +17 + +C -1.429725 -1.243684 0.745881 +C -1.078506 0.139680 0.216979 +C -1.586778 1.225933 1.226143 +O -0.679607 2.035654 1.604076 +O -2.809727 1.185537 1.533556 +N 0.374150 0.262457 -0.008798 +C 1.039446 -0.235370 -1.092083 +O 0.544104 -0.962874 -1.948145 +C 2.482074 0.189151 -1.162003 +H -0.959252 -1.423629 1.719238 +H -2.511184 -1.361337 0.870747 +H -1.086244 -2.028010 0.063346 +H -1.576956 0.306111 -0.745187 +H 0.754561 1.041588 0.529686 +H 2.608446 0.890382 -1.991051 +H 3.106591 -0.693465 -1.325852 +H 2.808606 0.671876 -0.236533 diff --git a/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-M.pdb b/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c34eb3352583610419166a69904e8abfcd841fc3 --- /dev/null +++ b/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-M.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 1.150 0.917 -0.406 1.00 0.00 C +HETATM 2 C2 UNL 1 2.581 0.940 0.063 1.00 0.00 C +HETATM 3 O1 UNL 1 0.763 1.645 -1.316 1.00 0.00 O +HETATM 4 N1 UNL 1 0.366 0.029 0.272 1.00 0.00 N +HETATM 5 C3 UNL 1 -1.098 -0.082 0.131 1.00 0.00 C +HETATM 6 C4 UNL 1 -1.464 -0.853 -1.130 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.734 -0.790 1.376 1.00 0.00 C +HETATM 8 O2 UNL 1 -0.892 -1.073 2.287 1.00 0.00 O +HETATM 9 O3 UNL 1 -2.980 -0.984 1.342 1.00 0.00 O1- +HETATM 10 H1 UNL 1 2.771 1.882 0.584 1.00 0.00 H +HETATM 11 H2 UNL 1 3.242 0.857 -0.804 1.00 0.00 H +HETATM 12 H3 UNL 1 2.799 0.110 0.740 1.00 0.00 H +HETATM 13 H4 UNL 1 0.669 -0.368 1.162 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.501 0.936 0.072 1.00 0.00 H +HETATM 15 H6 UNL 1 -1.033 -0.384 -2.020 1.00 0.00 H +HETATM 16 H7 UNL 1 -1.089 -1.882 -1.084 1.00 0.00 H +HETATM 17 H8 UNL 1 -2.549 -0.899 -1.270 1.00 0.00 H +CONECT 1 2 3 3 4 +CONECT 2 10 11 12 +CONECT 4 5 13 +CONECT 5 6 7 14 +CONECT 6 15 16 17 +CONECT 7 8 8 9 +END diff --git a/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-M.sdf b/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c5219c06cde02633ec3d9d9e10eafad9aa6b41d5 --- /dev/null +++ b/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-M.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 16 0 0 0 0 0 0 0 0999 V2000 + 1.1500 0.9173 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5806 0.9399 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7629 1.6448 -1.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3660 0.0286 0.2723 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0982 -0.0818 0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4640 -0.8530 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7342 -0.7900 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8916 -1.0731 2.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9804 -0.9840 1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7711 1.8818 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2416 0.8570 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7993 0.1095 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6694 -0.3682 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5015 0.9360 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0328 -0.3844 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0893 -1.8819 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5490 -0.8986 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 7 9 1 0 + 2 10 1 0 + 2 11 1 0 + 2 12 1 0 + 4 13 1 0 + 5 14 1 6 + 6 15 1 0 + 6 16 1 0 + 6 17 1 0 +M CHG 1 9 -1 +M END diff --git a/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-M.xyz b/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..96523d32c59ab9e1d8549edbd003969b633db2e9 --- /dev/null +++ b/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-M.xyz @@ -0,0 +1,19 @@ +17 + +C 1.150009 0.917330 -0.405538 +C 2.580557 0.939940 0.062754 +O 0.762888 1.644783 -1.315714 +N 0.366021 0.028616 0.272332 +C -1.098205 -0.081767 0.130508 +C -1.463986 -0.853019 -1.129712 +C -1.734212 -0.789986 1.375744 +O -0.891558 -1.073098 2.287457 +O -2.980396 -0.983961 1.341998 +H 2.771105 1.881784 0.583939 +H 3.241618 0.856956 -0.804425 +H 2.799300 0.109503 0.740002 +H 0.669436 -0.368197 1.162386 +H -1.501483 0.936020 0.072264 +H -1.032787 -0.384372 -2.020464 +H -1.089300 -1.881923 -1.083696 +H -2.549007 -0.898610 -1.269835 diff --git a/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-N.pdb b/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..23db58c2c42218b0d9795a5c94f36d66a32f2963 --- /dev/null +++ b/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 -1.930 -1.168 0.315 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.929 -0.282 -0.414 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.439 1.164 -0.402 1.00 0.00 C +HETATM 4 O1 UNL 1 -2.457 1.573 -0.940 1.00 0.00 O +HETATM 5 O2 UNL 1 -0.692 2.007 0.348 1.00 0.00 O +HETATM 6 N1 UNL 1 0.386 -0.393 0.221 1.00 0.00 N +HETATM 7 C4 UNL 1 1.528 -0.237 -0.533 1.00 0.00 C +HETATM 8 O3 UNL 1 1.533 -0.162 -1.757 1.00 0.00 O +HETATM 9 C5 UNL 1 2.792 -0.151 0.280 1.00 0.00 C +HETATM 10 H1 UNL 1 -2.046 -0.859 1.360 1.00 0.00 H +HETATM 11 H2 UNL 1 -2.917 -1.118 -0.157 1.00 0.00 H +HETATM 12 H3 UNL 1 -1.601 -2.212 0.311 1.00 0.00 H +HETATM 13 H4 UNL 1 -0.847 -0.591 -1.462 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.140 2.872 0.231 1.00 0.00 H +HETATM 15 H6 UNL 1 0.438 -0.049 1.172 1.00 0.00 H +HETATM 16 H7 UNL 1 3.128 0.888 0.310 1.00 0.00 H +HETATM 17 H8 UNL 1 2.635 -0.507 1.302 1.00 0.00 H +HETATM 18 H9 UNL 1 3.560 -0.775 -0.185 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 6 13 +CONECT 3 4 4 5 +CONECT 5 14 +CONECT 6 7 15 +CONECT 7 8 8 9 +CONECT 9 16 17 18 +END diff --git a/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-N.sdf b/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cb03db305207e860806d45ddd220f7bce3839c8d --- /dev/null +++ b/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-N.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 18 17 0 0 0 0 0 0 0 0999 V2000 + -1.9300 -1.1677 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9295 -0.2820 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4391 1.1636 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4569 1.5727 -0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6924 2.0066 0.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3858 -0.3926 0.2208 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5281 -0.2367 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5326 -0.1618 -1.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7916 -0.1511 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0464 -0.8586 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9171 -1.1183 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6012 -2.2125 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8467 -0.5905 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1398 2.8717 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4377 -0.0487 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1282 0.8883 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6353 -0.5068 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5597 -0.7755 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 5 14 1 0 + 6 15 1 0 + 9 16 1 0 + 9 17 1 0 + 9 18 1 0 +M END diff --git a/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-N.xyz b/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9375cd3050c9633a26ac3b0a90a1697c663d734b --- /dev/null +++ b/structures_3d/KTHDTJVBEPMMGL-VKHMYHEASA-N.xyz @@ -0,0 +1,20 @@ +18 + +C -1.930008 -1.167731 0.314998 +C -0.929464 -0.282009 -0.414358 +C -1.439085 1.163570 -0.402191 +O -2.456912 1.572688 -0.939738 +O -0.692411 2.006607 0.347947 +N 0.385835 -0.392598 0.220751 +C 1.528139 -0.236679 -0.533174 +O 1.532633 -0.161816 -1.756858 +C 2.791614 -0.151132 0.280065 +H -2.046379 -0.858644 1.360181 +H -2.917069 -1.118280 -0.156965 +H -1.601235 -2.212465 0.310743 +H -0.846659 -0.590536 -1.462235 +H -1.139825 2.871662 0.230997 +H 0.437681 -0.048703 1.172008 +H 3.128222 0.888328 0.310203 +H 2.635268 -0.506800 1.302424 +H 3.559655 -0.775463 -0.184798 diff --git a/structures_3d/KTHXBEHDVMTNOH-UHFFFAOYSA-N.pdb b/structures_3d/KTHXBEHDVMTNOH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b849967acef98a8478e5d9efd34ec895ba421bb4 --- /dev/null +++ b/structures_3d/KTHXBEHDVMTNOH-UHFFFAOYSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 C1 UNL 1 -1.220 0.423 -0.230 1.00 0.00 C +HETATM 2 C2 UNL 1 0.122 0.995 0.261 1.00 0.00 C +HETATM 3 C3 UNL 1 0.782 -0.323 -0.209 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.609 -0.980 -0.054 1.00 0.00 C +HETATM 5 O1 UNL 1 1.821 -0.847 0.635 1.00 0.00 O +HETATM 6 H1 UNL 1 -2.090 0.645 0.394 1.00 0.00 H +HETATM 7 H2 UNL 1 -1.452 0.675 -1.271 1.00 0.00 H +HETATM 8 H3 UNL 1 0.459 1.901 -0.249 1.00 0.00 H +HETATM 9 H4 UNL 1 0.169 1.157 1.344 1.00 0.00 H +HETATM 10 H5 UNL 1 1.117 -0.283 -1.253 1.00 0.00 H +HETATM 11 H6 UNL 1 -0.878 -1.706 -0.826 1.00 0.00 H +HETATM 12 H7 UNL 1 -0.787 -1.424 0.932 1.00 0.00 H +HETATM 13 H8 UNL 1 2.567 -0.233 0.526 1.00 0.00 H +CONECT 1 2 4 6 7 +CONECT 2 3 8 9 +CONECT 3 4 5 10 +CONECT 4 11 12 +CONECT 5 13 +END diff --git a/structures_3d/KTHXBEHDVMTNOH-UHFFFAOYSA-N.sdf b/structures_3d/KTHXBEHDVMTNOH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b9e04b1ffa79ea09a369d89b98d4e4143c84f3ea --- /dev/null +++ b/structures_3d/KTHXBEHDVMTNOH-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + -1.2205 0.4227 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1223 0.9952 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7824 -0.3227 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6091 -0.9802 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8209 -0.8471 0.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0897 0.6448 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4520 0.6749 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4586 1.9013 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1689 1.1574 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1168 -0.2828 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8779 -1.7065 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7875 -1.4243 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5667 -0.2328 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 4 1 1 0 + 1 6 1 0 + 1 7 1 0 + 2 8 1 0 + 2 9 1 0 + 3 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 +M END diff --git a/structures_3d/KTHXBEHDVMTNOH-UHFFFAOYSA-N.xyz b/structures_3d/KTHXBEHDVMTNOH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9c1111d3fb36e5636ad5caf75a563210f1e94849 --- /dev/null +++ b/structures_3d/KTHXBEHDVMTNOH-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C -1.220469 0.422669 -0.229945 +C 0.122316 0.995207 0.261406 +C 0.782363 -0.322719 -0.208560 +C -0.609101 -0.980159 -0.054350 +O 1.820894 -0.847079 0.635120 +H -2.089680 0.644821 0.393822 +H -1.452013 0.674857 -1.271117 +H 0.458587 1.901316 -0.249257 +H 0.168947 1.157439 1.344373 +H 1.116829 -0.282808 -1.253142 +H -0.877874 -1.706450 -0.825845 +H -0.787468 -1.424311 0.931687 +H 2.566670 -0.232783 0.525808 diff --git a/structures_3d/KTWOOEGAPBSYNW-UHFFFAOYSA-N.pdb b/structures_3d/KTWOOEGAPBSYNW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..074d6cb87e51b115d9f66cfb332df49d08eb0bc9 --- /dev/null +++ b/structures_3d/KTWOOEGAPBSYNW-UHFFFAOYSA-N.pdb @@ -0,0 +1,16 @@ +HETATM 1 C1 UNL 1 1.159 0.212 -0.023 1.00 0.00 C1- +HETATM 2 C2 UNL 1 0.126 1.214 0.024 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.039 0.548 0.037 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.779 -0.880 -0.001 1.00 0.00 C +HETATM 5 C5 UNL 1 0.547 -1.091 -0.037 1.00 0.00 C +HETATM 6 H1 UNL 1 2.219 0.406 -0.043 1.00 0.00 H +HETATM 7 H2 UNL 1 0.276 2.280 0.044 1.00 0.00 H +HETATM 8 H3 UNL 1 -2.026 0.984 0.070 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.548 -1.637 0.000 1.00 0.00 H +HETATM 10 H5 UNL 1 1.063 -2.035 -0.070 1.00 0.00 H +CONECT 1 2 5 6 +CONECT 2 3 3 7 +CONECT 3 4 8 +CONECT 4 5 5 9 +CONECT 5 10 +END diff --git a/structures_3d/KTWOOEGAPBSYNW-UHFFFAOYSA-N.sdf b/structures_3d/KTWOOEGAPBSYNW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0f8e44c536822f3dec6db0a9326209ac2ed2df82 --- /dev/null +++ b/structures_3d/KTWOOEGAPBSYNW-UHFFFAOYSA-N.sdf @@ -0,0 +1,26 @@ + + RDKit 3D + + 10 10 0 0 0 0 0 0 0 0999 V2000 + 1.1593 0.2120 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1263 1.2137 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0391 0.5480 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7786 -0.8804 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5466 -1.0906 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2188 0.4058 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2763 2.2801 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0255 0.9837 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5475 -1.6372 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0634 -2.0351 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 1 1 0 + 1 6 1 0 + 2 7 1 0 + 3 8 1 0 + 4 9 1 0 + 5 10 1 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/KTWOOEGAPBSYNW-UHFFFAOYSA-N.xyz b/structures_3d/KTWOOEGAPBSYNW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bc831e74b39fd9f256dcdf6aab0ba1db21f6d067 --- /dev/null +++ b/structures_3d/KTWOOEGAPBSYNW-UHFFFAOYSA-N.xyz @@ -0,0 +1,12 @@ +10 + +C 1.159300 0.212034 -0.022728 +C 0.126321 1.213698 0.023824 +C -1.039069 0.547959 0.036630 +C -0.778564 -0.880400 -0.001073 +C 0.546585 -1.090625 -0.037017 +H 2.218824 0.405819 -0.043454 +H 0.276343 2.280102 0.043884 +H -2.025544 0.983687 0.069575 +H -1.547546 -1.637197 0.000409 +H 1.063351 -2.035077 -0.070050 diff --git a/structures_3d/KUBYTSCYMRPPAG-UHFFFAOYSA-N.pdb b/structures_3d/KUBYTSCYMRPPAG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c5f536f0367a3c582cb2d8c93b0cee9e74d73dd --- /dev/null +++ b/structures_3d/KUBYTSCYMRPPAG-UHFFFAOYSA-N.pdb @@ -0,0 +1,6 @@ +HETATM 1 N1 UNL 1 0.000 0.000 0.096 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -0.265 0.998 0.786 1.00 0.00 O +HETATM 3 O2 UNL 1 -0.904 -0.584 -0.525 1.00 0.00 O1- +HETATM 4 O3 UNL 1 1.169 -0.414 0.027 1.00 0.00 O1- +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/KUBYTSCYMRPPAG-UHFFFAOYSA-N.sdf b/structures_3d/KUBYTSCYMRPPAG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bc451cb751e59c2ac508b49fc1b8fba7057f6865 --- /dev/null +++ b/structures_3d/KUBYTSCYMRPPAG-UHFFFAOYSA-N.sdf @@ -0,0 +1,13 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2653 0.9981 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9037 -0.5837 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1689 -0.4145 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 3 1 1 3 -1 4 -1 +M END diff --git a/structures_3d/KUBYTSCYMRPPAG-UHFFFAOYSA-N.xyz b/structures_3d/KUBYTSCYMRPPAG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..763a27c1a3234ea5fd0db2a7ee5bbf3db18d7a5e --- /dev/null +++ b/structures_3d/KUBYTSCYMRPPAG-UHFFFAOYSA-N.xyz @@ -0,0 +1,6 @@ +4 + +N 0.000000 0.000000 0.096019 +O -0.265293 0.998148 0.786191 +O -0.903657 -0.583656 -0.525083 +O 1.168950 -0.414492 0.026948 diff --git a/structures_3d/KUJBSXDLVARBFQ-UHFFFAOYSA-N.pdb b/structures_3d/KUJBSXDLVARBFQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e79a7528d1ab0144604eca9e92b50c39ba8725d5 --- /dev/null +++ b/structures_3d/KUJBSXDLVARBFQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,56 @@ +HETATM 1 CL1 UNL 1 5.776 2.445 0.949 1.00 0.00 CL +HETATM 2 C1 UNL 1 4.371 1.633 0.386 1.00 0.00 C +HETATM 3 C2 UNL 1 3.131 2.260 0.457 1.00 0.00 C +HETATM 4 C3 UNL 1 1.985 1.600 0.003 1.00 0.00 C +HETATM 5 C4 UNL 1 2.066 0.301 -0.521 1.00 0.00 C +HETATM 6 C5 UNL 1 0.838 -0.438 -1.007 1.00 0.00 C +HETATM 7 N1 UNL 1 0.038 -1.245 0.040 1.00 0.00 N1+ +HETATM 8 C6 UNL 1 -0.814 -0.339 0.957 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.082 0.242 0.369 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.078 1.449 -0.346 1.00 0.00 C +HETATM 11 C9 UNL 1 -3.260 1.962 -0.890 1.00 0.00 C +HETATM 12 C10 UNL 1 -4.460 1.278 -0.719 1.00 0.00 C +HETATM 13 C11 UNL 1 -4.489 0.087 0.000 1.00 0.00 C +HETATM 14 C12 UNL 1 -3.309 -0.426 0.544 1.00 0.00 C +HETATM 15 CL2 UNL 1 -5.910 1.908 -1.392 1.00 0.00 CL +HETATM 16 C13 UNL 1 -0.850 -2.238 -0.710 1.00 0.00 C +HETATM 17 C14 UNL 1 0.982 -2.056 0.929 1.00 0.00 C +HETATM 18 C15 UNL 1 3.331 -0.310 -0.598 1.00 0.00 C +HETATM 19 C16 UNL 1 4.476 0.351 -0.144 1.00 0.00 C +HETATM 20 H1 UNL 1 3.054 3.269 0.859 1.00 0.00 H +HETATM 21 H2 UNL 1 1.040 2.133 0.056 1.00 0.00 H +HETATM 22 H3 UNL 1 1.153 -1.158 -1.775 1.00 0.00 H +HETATM 23 H4 UNL 1 0.144 0.247 -1.504 1.00 0.00 H +HETATM 24 H5 UNL 1 -0.166 0.455 1.340 1.00 0.00 H +HETATM 25 H6 UNL 1 -1.088 -0.951 1.826 1.00 0.00 H +HETATM 26 H7 UNL 1 -1.167 2.024 -0.484 1.00 0.00 H +HETATM 27 H8 UNL 1 -3.243 2.901 -1.441 1.00 0.00 H +HETATM 28 H9 UNL 1 -5.430 -0.440 0.147 1.00 0.00 H +HETATM 29 H10 UNL 1 -3.368 -1.351 1.117 1.00 0.00 H +HETATM 30 H11 UNL 1 -1.459 -1.693 -1.438 1.00 0.00 H +HETATM 31 H12 UNL 1 -0.205 -2.952 -1.233 1.00 0.00 H +HETATM 32 H13 UNL 1 -1.476 -2.766 0.016 1.00 0.00 H +HETATM 33 H14 UNL 1 1.553 -1.372 1.562 1.00 0.00 H +HETATM 34 H15 UNL 1 0.379 -2.721 1.556 1.00 0.00 H +HETATM 35 H16 UNL 1 1.641 -2.649 0.288 1.00 0.00 H +HETATM 36 H17 UNL 1 3.449 -1.306 -1.024 1.00 0.00 H +HETATM 37 H18 UNL 1 5.448 -0.134 -0.213 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 19 19 +CONECT 3 4 4 20 +CONECT 4 5 21 +CONECT 5 6 18 18 +CONECT 6 7 22 23 +CONECT 7 8 16 17 +CONECT 8 9 24 25 +CONECT 9 10 14 14 +CONECT 10 11 11 26 +CONECT 11 12 27 +CONECT 12 13 13 15 +CONECT 13 14 28 +CONECT 14 29 +CONECT 16 30 31 32 +CONECT 17 33 34 35 +CONECT 18 19 36 +CONECT 19 37 +END diff --git a/structures_3d/KUJBSXDLVARBFQ-UHFFFAOYSA-N.sdf b/structures_3d/KUJBSXDLVARBFQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..49e4f38130a9e407887a9f1a0f46fd9e1b42d485 --- /dev/null +++ b/structures_3d/KUJBSXDLVARBFQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 37 38 0 0 0 0 0 0 0 0999 V2000 + 5.7764 2.4448 0.9487 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3713 1.6327 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1312 2.2605 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9848 1.6001 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0656 0.3010 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8381 -0.4385 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0381 -1.2451 0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8143 -0.3389 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0822 0.2421 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0782 1.4491 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2604 1.9618 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4604 1.2780 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4894 0.0873 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3086 -0.4261 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9096 1.9082 -1.3918 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8505 -2.2379 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9819 -2.0565 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3311 -0.3103 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4760 0.3507 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0539 3.2692 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0402 2.1332 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1527 -1.1581 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1445 0.2473 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1660 0.4553 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0881 -0.9513 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1674 2.0242 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2427 2.9007 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4303 -0.4396 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3677 -1.3512 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4588 -1.6934 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2054 -2.9517 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4755 -2.7656 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5526 -1.3718 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3790 -2.7205 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6413 -2.6494 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4490 -1.3062 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4479 -0.1342 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 12 15 1 0 + 7 16 1 0 + 7 17 1 0 + 5 18 2 0 + 18 19 1 0 + 19 2 2 0 + 14 9 2 0 + 3 20 1 0 + 4 21 1 0 + 6 22 1 0 + 6 23 1 0 + 8 24 1 0 + 8 25 1 0 + 10 26 1 0 + 11 27 1 0 + 13 28 1 0 + 14 29 1 0 + 16 30 1 0 + 16 31 1 0 + 16 32 1 0 + 17 33 1 0 + 17 34 1 0 + 17 35 1 0 + 18 36 1 0 + 19 37 1 0 +M CHG 1 7 1 +M END diff --git a/structures_3d/KUJBSXDLVARBFQ-UHFFFAOYSA-N.xyz b/structures_3d/KUJBSXDLVARBFQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..27886efbbf3c95a7e8991915c55ea4e57c0997ff --- /dev/null +++ b/structures_3d/KUJBSXDLVARBFQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,39 @@ +37 + +Cl 5.776369 2.444836 0.948654 +C 4.371280 1.632726 0.385662 +C 3.131184 2.260454 0.457063 +C 1.984838 1.600105 0.002514 +C 2.065596 0.300991 -0.521089 +C 0.838065 -0.438491 -1.007477 +N 0.038111 -1.245110 0.040059 +C -0.814273 -0.338887 0.956627 +C -2.082221 0.242112 0.369271 +C -2.078169 1.449100 -0.345950 +C -3.260419 1.961807 -0.890194 +C -4.460372 1.277982 -0.718510 +C -4.489430 0.087335 0.000357 +C -3.308596 -0.426095 0.544485 +Cl -5.909604 1.908200 -1.391789 +C -0.850460 -2.237885 -0.710437 +C 0.981904 -2.056481 0.928503 +C 3.331133 -0.310256 -0.598480 +C 4.476021 0.350702 -0.144148 +H 3.053851 3.269216 0.858516 +H 1.040166 2.133161 0.056336 +H 1.152673 -1.158084 -1.775384 +H 0.144490 0.247254 -1.504364 +H -0.165996 0.455265 1.340359 +H -1.088111 -0.951274 1.826378 +H -1.167416 2.024243 -0.484499 +H -3.242699 2.900701 -1.440566 +H -5.430325 -0.439613 0.146614 +H -3.367688 -1.351218 1.116537 +H -1.458785 -1.693370 -1.437838 +H -0.205387 -2.951692 -1.232933 +H -1.475519 -2.765619 0.015729 +H 1.552601 -1.371828 1.561925 +H 0.379008 -2.720537 1.556346 +H 1.641271 -2.649388 0.288023 +H 3.449025 -1.306209 -1.023648 +H 5.447885 -0.134153 -0.213046 diff --git a/structures_3d/KUSDSMLUXMFMCB-UHFFFAOYSA-M.pdb b/structures_3d/KUSDSMLUXMFMCB-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..58a4e5a7d24ed4e53487630601fa0ce1928797d4 --- /dev/null +++ b/structures_3d/KUSDSMLUXMFMCB-UHFFFAOYSA-M.pdb @@ -0,0 +1,44 @@ +HETATM 1 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 2 C1 UNL 1 -2.393 -1.613 -0.494 1.00 0.00 C +HETATM 3 N1 UNL 1 -2.112 -0.116 -0.439 1.00 0.00 N1+ +HETATM 4 C2 UNL 1 -0.596 0.178 -0.524 1.00 0.00 C +HETATM 5 C3 UNL 1 0.226 -0.416 0.627 1.00 0.00 C +HETATM 6 C4 UNL 1 1.686 -0.077 0.457 1.00 0.00 C +HETATM 7 C5 UNL 1 2.209 1.105 1.002 1.00 0.00 C +HETATM 8 C6 UNL 1 3.553 1.432 0.817 1.00 0.00 C +HETATM 9 C7 UNL 1 4.384 0.586 0.087 1.00 0.00 C +HETATM 10 C8 UNL 1 3.875 -0.591 -0.458 1.00 0.00 C +HETATM 11 C9 UNL 1 2.531 -0.922 -0.276 1.00 0.00 C +HETATM 12 C10 UNL 1 -2.725 0.477 0.823 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.779 0.542 -1.652 1.00 0.00 C +HETATM 14 H1 UNL 1 -1.894 -2.026 -1.376 1.00 0.00 H +HETATM 15 H2 UNL 1 -2.016 -2.079 0.420 1.00 0.00 H +HETATM 16 H3 UNL 1 -3.475 -1.759 -0.562 1.00 0.00 H +HETATM 17 H4 UNL 1 -0.255 -0.218 -1.488 1.00 0.00 H +HETATM 18 H5 UNL 1 -0.491 1.270 -0.550 1.00 0.00 H +HETATM 19 H6 UNL 1 0.120 -1.506 0.669 1.00 0.00 H +HETATM 20 H7 UNL 1 -0.114 -0.035 1.596 1.00 0.00 H +HETATM 21 H8 UNL 1 1.584 1.780 1.582 1.00 0.00 H +HETATM 22 H9 UNL 1 3.957 2.346 1.248 1.00 0.00 H +HETATM 23 H10 UNL 1 5.433 0.840 -0.051 1.00 0.00 H +HETATM 24 H11 UNL 1 4.530 -1.253 -1.020 1.00 0.00 H +HETATM 25 H12 UNL 1 2.161 -1.850 -0.706 1.00 0.00 H +HETATM 26 H13 UNL 1 -2.461 1.537 0.871 1.00 0.00 H +HETATM 27 H14 UNL 1 -3.811 0.355 0.770 1.00 0.00 H +HETATM 28 H15 UNL 1 -2.337 -0.059 1.692 1.00 0.00 H +HETATM 29 H16 UNL 1 -2.348 0.110 -2.560 1.00 0.00 H +HETATM 30 H17 UNL 1 -3.854 0.343 -1.608 1.00 0.00 H +HETATM 31 H18 UNL 1 -2.588 1.618 -1.609 1.00 0.00 H +CONECT 2 3 14 15 16 +CONECT 3 4 12 13 +CONECT 4 5 17 18 +CONECT 5 6 19 20 +CONECT 6 7 7 11 +CONECT 7 8 21 +CONECT 8 9 9 22 +CONECT 9 10 23 +CONECT 10 11 11 24 +CONECT 11 25 +CONECT 12 26 27 28 +CONECT 13 29 30 31 +END diff --git a/structures_3d/KUSDSMLUXMFMCB-UHFFFAOYSA-M.sdf b/structures_3d/KUSDSMLUXMFMCB-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ec7453ce151021290a08ee7764c20369d479a029 --- /dev/null +++ b/structures_3d/KUSDSMLUXMFMCB-UHFFFAOYSA-M.sdf @@ -0,0 +1,67 @@ + + RDKit 3D + + 31 30 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3925 -1.6127 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1118 -0.1163 -0.4391 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5965 0.1781 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2260 -0.4160 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6861 -0.0767 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2088 1.1048 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5528 1.4320 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3843 0.5855 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8746 -0.5908 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5313 -0.9219 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7251 0.4771 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7787 0.5420 -1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8943 -2.0263 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0159 -2.0786 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4749 -1.7586 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2546 -0.2181 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4914 1.2701 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1203 -1.5056 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1137 -0.0348 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5837 1.7800 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9571 2.3456 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4330 0.8395 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5297 -1.2525 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1614 -1.8501 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4614 1.5375 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8112 0.3546 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3372 -0.0594 1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3479 0.1098 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8538 0.3433 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5880 1.6184 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 3 12 1 0 + 3 13 1 0 + 11 6 1 0 + 2 14 1 0 + 2 15 1 0 + 2 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 7 21 1 0 + 8 22 1 0 + 9 23 1 0 + 10 24 1 0 + 11 25 1 0 + 12 26 1 0 + 12 27 1 0 + 12 28 1 0 + 13 29 1 0 + 13 30 1 0 + 13 31 1 0 +M CHG 2 1 -1 3 1 +M END diff --git a/structures_3d/KUSDSMLUXMFMCB-UHFFFAOYSA-M.xyz b/structures_3d/KUSDSMLUXMFMCB-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b2b7a0dd3d1047b8aafaeb8a007554f1b4987366 --- /dev/null +++ b/structures_3d/KUSDSMLUXMFMCB-UHFFFAOYSA-M.xyz @@ -0,0 +1,33 @@ +31 + +Cl 0.000000 0.000000 0.000000 +C -2.392528 -1.612674 -0.494284 +N -2.111768 -0.116306 -0.439117 +C -0.596452 0.178082 -0.523588 +C 0.225979 -0.415974 0.626563 +C 1.686073 -0.076702 0.456912 +C 2.208784 1.104796 1.001553 +C 3.552759 1.431993 0.817242 +C 4.384291 0.585549 0.087416 +C 3.874636 -0.590755 -0.457670 +C 2.531295 -0.921940 -0.275874 +C -2.725088 0.477069 0.822916 +C -2.778742 0.541979 -1.651883 +H -1.894284 -2.026333 -1.375676 +H -2.015899 -2.078562 0.419598 +H -3.474927 -1.758636 -0.562465 +H -0.254612 -0.218076 -1.488204 +H -0.491442 1.270120 -0.550194 +H 0.120321 -1.505563 0.668779 +H -0.113724 -0.034766 1.595806 +H 1.583735 1.779951 1.581900 +H 3.957136 2.345634 1.247651 +H 5.432985 0.839529 -0.050778 +H 4.529705 -1.252522 -1.020219 +H 2.161372 -1.850068 -0.706057 +H -2.461421 1.537456 0.870638 +H -3.811222 0.354565 0.769523 +H -2.337222 -0.059406 1.692305 +H -2.347904 0.109816 -2.559944 +H -3.853829 0.343315 -1.608160 +H -2.588006 1.618429 -1.609028 diff --git a/structures_3d/KWGKDLIKAYFUFQ-UHFFFAOYSA-M.pdb b/structures_3d/KWGKDLIKAYFUFQ-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3caea1718b37a7a41a61fc1cca5fa9eaba50bb4c --- /dev/null +++ b/structures_3d/KWGKDLIKAYFUFQ-UHFFFAOYSA-M.pdb @@ -0,0 +1,2 @@ +HETATM 1 LI1 UNL 1 0.000 0.000 0.000 1.00 0.00 LI1+ +END diff --git a/structures_3d/KWGKDLIKAYFUFQ-UHFFFAOYSA-M.sdf b/structures_3d/KWGKDLIKAYFUFQ-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6a7bf84bcec987789d98df311effcf2b0f9269c5 --- /dev/null +++ b/structures_3d/KWGKDLIKAYFUFQ-UHFFFAOYSA-M.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Li 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/KWGKDLIKAYFUFQ-UHFFFAOYSA-M.xyz b/structures_3d/KWGKDLIKAYFUFQ-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c638e1e7163a7d3711e3c708bf6ad59a49514093 --- /dev/null +++ b/structures_3d/KWGKDLIKAYFUFQ-UHFFFAOYSA-M.xyz @@ -0,0 +1,3 @@ +1 + +Li 0.000000 0.000000 0.000000 diff --git a/structures_3d/KWGRBVOPPLSCSI-WCBMZHEXSA-N.pdb b/structures_3d/KWGRBVOPPLSCSI-WCBMZHEXSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..886c263eb0ed3b8da0dd1297866c5f193f9ef651 --- /dev/null +++ b/structures_3d/KWGRBVOPPLSCSI-WCBMZHEXSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 -2.646 -1.401 -0.864 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.669 -0.937 0.116 1.00 0.00 N +HETATM 3 C2 UNL 1 -1.341 0.505 -0.043 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.117 0.857 0.869 1.00 0.00 C +HETATM 5 O1 UNL 1 -0.340 0.327 2.183 1.00 0.00 O +HETATM 6 C4 UNL 1 1.204 0.361 0.304 1.00 0.00 C +HETATM 7 C5 UNL 1 1.770 1.010 -0.806 1.00 0.00 C +HETATM 8 C6 UNL 1 2.972 0.564 -1.360 1.00 0.00 C +HETATM 9 C7 UNL 1 3.627 -0.535 -0.810 1.00 0.00 C +HETATM 10 C8 UNL 1 3.083 -1.186 0.295 1.00 0.00 C +HETATM 11 C9 UNL 1 1.881 -0.741 0.849 1.00 0.00 C +HETATM 12 C10 UNL 1 -2.539 1.377 0.360 1.00 0.00 C +HETATM 13 H1 UNL 1 -2.321 -1.190 -1.888 1.00 0.00 H +HETATM 14 H2 UNL 1 -3.632 -0.959 -0.697 1.00 0.00 H +HETATM 15 H3 UNL 1 -2.762 -2.485 -0.768 1.00 0.00 H +HETATM 16 H4 UNL 1 -0.806 -1.468 -0.035 1.00 0.00 H +HETATM 17 H5 UNL 1 -1.088 0.721 -1.089 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.036 1.945 0.988 1.00 0.00 H +HETATM 19 H7 UNL 1 -1.022 -0.364 2.055 1.00 0.00 H +HETATM 20 H8 UNL 1 1.277 1.874 -1.247 1.00 0.00 H +HETATM 21 H9 UNL 1 3.399 1.077 -2.217 1.00 0.00 H +HETATM 22 H10 UNL 1 4.565 -0.881 -1.237 1.00 0.00 H +HETATM 23 H11 UNL 1 3.597 -2.039 0.732 1.00 0.00 H +HETATM 24 H12 UNL 1 1.480 -1.258 1.718 1.00 0.00 H +HETATM 25 H13 UNL 1 -2.267 2.438 0.334 1.00 0.00 H +HETATM 26 H14 UNL 1 -3.381 1.247 -0.326 1.00 0.00 H +HETATM 27 H15 UNL 1 -2.886 1.145 1.373 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 16 +CONECT 3 4 12 17 +CONECT 4 5 6 18 +CONECT 5 19 +CONECT 6 7 7 11 +CONECT 7 8 20 +CONECT 8 9 9 21 +CONECT 9 10 22 +CONECT 10 11 11 23 +CONECT 11 24 +CONECT 12 25 26 27 +END diff --git a/structures_3d/KWGRBVOPPLSCSI-WCBMZHEXSA-N.sdf b/structures_3d/KWGRBVOPPLSCSI-WCBMZHEXSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..95326f062dc056536756f4ddf48f4e01fb0e3b9e --- /dev/null +++ b/structures_3d/KWGRBVOPPLSCSI-WCBMZHEXSA-N.sdf @@ -0,0 +1,59 @@ + + RDKit 3D + + 27 27 0 0 0 0 0 0 0 0999 V2000 + -2.6457 -1.4007 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6689 -0.9371 0.1162 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3413 0.5050 -0.0430 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1172 0.8574 0.8691 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3401 0.3268 2.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2037 0.3607 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7696 1.0096 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9716 0.5636 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6269 -0.5355 -0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0831 -1.1865 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8808 -0.7414 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5386 1.3766 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3215 -1.1897 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6319 -0.9590 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7621 -2.4850 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8057 -1.4685 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0878 0.7206 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0364 1.9448 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0219 -0.3644 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2773 1.8738 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3988 1.0768 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5646 -0.8807 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5972 -2.0385 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4799 -1.2583 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2674 2.4378 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3814 1.2466 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8858 1.1451 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 3 12 1 0 + 11 6 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 6 + 4 18 1 1 + 5 19 1 0 + 7 20 1 0 + 8 21 1 0 + 9 22 1 0 + 10 23 1 0 + 11 24 1 0 + 12 25 1 0 + 12 26 1 0 + 12 27 1 0 +M END diff --git a/structures_3d/KWGRBVOPPLSCSI-WCBMZHEXSA-N.xyz b/structures_3d/KWGRBVOPPLSCSI-WCBMZHEXSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..188a3c9858173931ae3d9bdceaa6506e01c7dae1 --- /dev/null +++ b/structures_3d/KWGRBVOPPLSCSI-WCBMZHEXSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C -2.645724 -1.400667 -0.864206 +N -1.668924 -0.937082 0.116225 +C -1.341296 0.505001 -0.042966 +C -0.117216 0.857387 0.869083 +O -0.340108 0.326845 2.183153 +C 1.203707 0.360744 0.304305 +C 1.769618 1.009605 -0.806270 +C 2.971648 0.563573 -1.359599 +C 3.626933 -0.535474 -0.809944 +C 3.083122 -1.186469 0.294672 +C 1.880807 -0.741408 0.848524 +C -2.538556 1.376614 0.360216 +H -2.321469 -1.189727 -1.888268 +H -3.631855 -0.958964 -0.696757 +H -2.762091 -2.485029 -0.768442 +H -0.805686 -1.468490 -0.034942 +H -1.087770 0.720612 -1.088513 +H -0.036428 1.944802 0.988301 +H -1.021871 -0.364433 2.055292 +H 1.277312 1.873804 -1.247216 +H 3.398823 1.076819 -2.217178 +H 4.564571 -0.880671 -1.237263 +H 3.597200 -2.038533 0.731853 +H 1.479874 -1.258314 1.718138 +H -2.267423 2.437817 0.333774 +H -3.381393 1.246563 -0.325764 +H -2.885804 1.145074 1.373169 diff --git a/structures_3d/KWGRBVOPPLSCSI-WPRPVWTQSA-N.pdb b/structures_3d/KWGRBVOPPLSCSI-WPRPVWTQSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eb9dd3095f5d19fb0a5ce811171277597d3a31d9 --- /dev/null +++ b/structures_3d/KWGRBVOPPLSCSI-WPRPVWTQSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 -0.950 -1.565 -1.132 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.399 -0.549 -0.069 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.483 0.723 -0.060 1.00 0.00 C +HETATM 4 C4 UNL 1 1.007 0.429 -0.050 1.00 0.00 C +HETATM 5 C5 UNL 1 1.614 -0.183 1.059 1.00 0.00 C +HETATM 6 C6 UNL 1 2.983 -0.450 1.061 1.00 0.00 C +HETATM 7 C7 UNL 1 3.762 -0.110 -0.043 1.00 0.00 C +HETATM 8 C8 UNL 1 3.173 0.499 -1.149 1.00 0.00 C +HETATM 9 C9 UNL 1 1.803 0.769 -1.154 1.00 0.00 C +HETATM 10 O1 UNL 1 -0.753 1.525 1.102 1.00 0.00 O +HETATM 11 N1 UNL 1 -2.833 -0.280 -0.361 1.00 0.00 N +HETATM 12 C10 UNL 1 -3.463 0.598 0.617 1.00 0.00 C +HETATM 13 H1 UNL 1 -0.942 -1.118 -2.133 1.00 0.00 H +HETATM 14 H2 UNL 1 -1.617 -2.435 -1.156 1.00 0.00 H +HETATM 15 H3 UNL 1 0.053 -1.951 -0.922 1.00 0.00 H +HETATM 16 H4 UNL 1 -1.343 -1.037 0.913 1.00 0.00 H +HETATM 17 H5 UNL 1 -0.726 1.343 -0.932 1.00 0.00 H +HETATM 18 H6 UNL 1 1.018 -0.449 1.930 1.00 0.00 H +HETATM 19 H7 UNL 1 3.443 -0.923 1.925 1.00 0.00 H +HETATM 20 H8 UNL 1 4.828 -0.319 -0.041 1.00 0.00 H +HETATM 21 H9 UNL 1 3.780 0.764 -2.011 1.00 0.00 H +HETATM 22 H10 UNL 1 1.360 1.242 -2.028 1.00 0.00 H +HETATM 23 H11 UNL 1 -0.014 2.152 1.185 1.00 0.00 H +HETATM 24 H12 UNL 1 -3.333 -1.169 -0.357 1.00 0.00 H +HETATM 25 H13 UNL 1 -4.547 0.591 0.456 1.00 0.00 H +HETATM 26 H14 UNL 1 -3.141 1.635 0.494 1.00 0.00 H +HETATM 27 H15 UNL 1 -3.280 0.268 1.644 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 11 16 +CONECT 3 4 10 17 +CONECT 4 5 5 9 +CONECT 5 6 18 +CONECT 6 7 7 19 +CONECT 7 8 20 +CONECT 8 9 9 21 +CONECT 9 22 +CONECT 10 23 +CONECT 11 12 24 +CONECT 12 25 26 27 +END diff --git a/structures_3d/KWGRBVOPPLSCSI-WPRPVWTQSA-N.sdf b/structures_3d/KWGRBVOPPLSCSI-WPRPVWTQSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..93a77620d2c9176169055588cabd7f81532530e0 --- /dev/null +++ b/structures_3d/KWGRBVOPPLSCSI-WPRPVWTQSA-N.sdf @@ -0,0 +1,59 @@ + + RDKit 3D + + 27 27 0 0 0 0 0 0 0 0999 V2000 + -0.9497 -1.5648 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3988 -0.5494 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4829 0.7228 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0066 0.4286 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6140 -0.1825 1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9835 -0.4500 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7618 -0.1096 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1725 0.4993 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8027 0.7686 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7532 1.5247 1.1016 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8332 -0.2802 -0.3606 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4633 0.5983 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9420 -1.1181 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6165 -2.4350 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0525 -1.9508 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3428 -1.0373 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7260 1.3434 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0177 -0.4487 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4428 -0.9233 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8284 -0.3187 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7805 0.7641 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3604 1.2418 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0143 2.1519 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3334 -1.1692 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5466 0.5907 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1406 1.6355 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2805 0.2679 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 3 10 1 0 + 2 11 1 0 + 11 12 1 0 + 9 4 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 5 18 1 0 + 6 19 1 0 + 7 20 1 0 + 8 21 1 0 + 9 22 1 0 + 10 23 1 0 + 11 24 1 0 + 12 25 1 0 + 12 26 1 0 + 12 27 1 0 +M END diff --git a/structures_3d/KWGRBVOPPLSCSI-WPRPVWTQSA-N.xyz b/structures_3d/KWGRBVOPPLSCSI-WPRPVWTQSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8e9276dadca16ab3421a363dc028a87fe23e8605 --- /dev/null +++ b/structures_3d/KWGRBVOPPLSCSI-WPRPVWTQSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C -0.949702 -1.564779 -1.132056 +C -1.398780 -0.549374 -0.069310 +C -0.482917 0.722788 -0.060103 +C 1.006616 0.428627 -0.049897 +C 1.613982 -0.182533 1.059186 +C 2.983463 -0.449984 1.061357 +C 3.761798 -0.109592 -0.042938 +C 3.172518 0.499344 -1.149304 +C 1.802723 0.768563 -1.153714 +O -0.753212 1.524711 1.101615 +N -2.833162 -0.280249 -0.360620 +C -3.463273 0.598316 0.616885 +H -0.941971 -1.118108 -2.132810 +H -1.616514 -2.434953 -1.156320 +H 0.052544 -1.950847 -0.921554 +H -1.342752 -1.037340 0.912914 +H -0.725965 1.343377 -0.931771 +H 1.017746 -0.448661 1.930243 +H 3.442832 -0.923283 1.925327 +H 4.828413 -0.318655 -0.041357 +H 3.780478 0.764107 -2.010729 +H 1.360429 1.241821 -2.028071 +H -0.014348 2.151860 1.185290 +H -3.333357 -1.169223 -0.356843 +H -4.546551 0.590720 0.456126 +H -3.140580 1.635479 0.493614 +H -3.280457 0.267867 1.644217 diff --git a/structures_3d/KWIUHFFTVRNATP-UHFFFAOYSA-N.pdb b/structures_3d/KWIUHFFTVRNATP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c715ef97d6fd2c26687c82b4aa2890556f8a22fe --- /dev/null +++ b/structures_3d/KWIUHFFTVRNATP-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 -0.973 0.215 1.187 1.00 0.00 C +HETATM 2 N1 UNL 1 -0.322 0.092 -0.182 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 0.346 1.408 -0.548 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.321 -0.319 -1.224 1.00 0.00 C +HETATM 5 C4 UNL 1 0.809 -1.010 -0.079 1.00 0.00 C +HETATM 6 C5 UNL 1 1.938 -0.751 0.957 1.00 0.00 C +HETATM 7 O1 UNL 1 2.898 -0.065 0.513 1.00 0.00 O +HETATM 8 O2 UNL 1 1.678 -1.169 2.118 1.00 0.00 O1- +HETATM 9 H1 UNL 1 -1.810 0.915 1.099 1.00 0.00 H +HETATM 10 H2 UNL 1 -0.246 0.603 1.904 1.00 0.00 H +HETATM 11 H3 UNL 1 -1.338 -0.771 1.489 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.441 2.153 -0.700 1.00 0.00 H +HETATM 13 H5 UNL 1 0.914 1.266 -1.471 1.00 0.00 H +HETATM 14 H6 UNL 1 0.997 1.727 0.270 1.00 0.00 H +HETATM 15 H7 UNL 1 -1.761 -1.277 -0.931 1.00 0.00 H +HETATM 16 H8 UNL 1 -0.807 -0.414 -2.185 1.00 0.00 H +HETATM 17 H9 UNL 1 -2.098 0.450 -1.286 1.00 0.00 H +HETATM 18 H10 UNL 1 0.298 -1.951 0.155 1.00 0.00 H +HETATM 19 H11 UNL 1 1.240 -1.099 -1.084 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 4 5 +CONECT 3 12 13 14 +CONECT 4 15 16 17 +CONECT 5 6 18 19 +CONECT 6 7 7 8 +END diff --git a/structures_3d/KWIUHFFTVRNATP-UHFFFAOYSA-N.sdf b/structures_3d/KWIUHFFTVRNATP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c73d777b2fc583b585a23567ba959f77d1e8da50 --- /dev/null +++ b/structures_3d/KWIUHFFTVRNATP-UHFFFAOYSA-N.sdf @@ -0,0 +1,43 @@ + + RDKit 3D + + 19 18 0 0 0 0 0 0 0 0999 V2000 + -0.9731 0.2148 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3224 0.0918 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3458 1.4077 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3213 -0.3189 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8090 -1.0097 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9376 -0.7513 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8985 -0.0654 0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6779 -1.1694 2.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8097 0.9151 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2461 0.6026 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3380 -0.7710 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4408 2.1532 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9137 1.2655 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9974 1.7272 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7610 -1.2769 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8072 -0.4142 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0976 0.4496 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2975 -1.9513 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2396 -1.0993 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 3 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 +M CHG 2 2 1 8 -1 +M END diff --git a/structures_3d/KWIUHFFTVRNATP-UHFFFAOYSA-N.xyz b/structures_3d/KWIUHFFTVRNATP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1e4ab3c4b89fbea4b616e80dc17d5554ba80866a --- /dev/null +++ b/structures_3d/KWIUHFFTVRNATP-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C -0.973107 0.214832 1.186522 +N -0.322384 0.091840 -0.182027 +C 0.345793 1.407692 -0.547500 +C -1.321314 -0.318937 -1.224395 +C 0.809004 -1.009699 -0.079260 +C 1.937592 -0.751271 0.956926 +O 2.898493 -0.065391 0.513264 +O 1.677853 -1.169389 2.118095 +H -1.809655 0.915085 1.099399 +H -0.246080 0.602555 1.904471 +H -1.337991 -0.771011 1.488971 +H -0.440754 2.153165 -0.700380 +H 0.913748 1.265519 -1.471467 +H 0.997365 1.727189 0.269643 +H -1.760966 -1.276902 -0.931335 +H -0.807159 -0.414249 -2.185351 +H -2.097574 0.449586 -1.286141 +H 0.297533 -1.951335 0.154572 +H 1.239604 -1.099281 -1.084007 diff --git a/structures_3d/KWOLFJPFCHCOCG-UHFFFAOYSA-N.pdb b/structures_3d/KWOLFJPFCHCOCG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..663f8870fe5fc24b97abb4021f175ab1d7962480 --- /dev/null +++ b/structures_3d/KWOLFJPFCHCOCG-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 2.658 0.430 -0.402 1.00 0.00 C +HETATM 2 C2 UNL 1 1.689 -0.621 0.074 1.00 0.00 C +HETATM 3 O1 UNL 1 2.084 -1.725 0.444 1.00 0.00 O +HETATM 4 C3 UNL 1 0.230 -0.305 0.091 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.662 -1.291 0.536 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.035 -1.040 0.570 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.526 0.198 0.159 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.647 1.184 -0.285 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.271 0.937 -0.320 1.00 0.00 C +HETATM 10 H1 UNL 1 3.676 0.031 -0.349 1.00 0.00 H +HETATM 11 H2 UNL 1 2.452 0.692 -1.443 1.00 0.00 H +HETATM 12 H3 UNL 1 2.606 1.312 0.241 1.00 0.00 H +HETATM 13 H4 UNL 1 -0.289 -2.262 0.859 1.00 0.00 H +HETATM 14 H5 UNL 1 -2.718 -1.811 0.916 1.00 0.00 H +HETATM 15 H6 UNL 1 -3.595 0.393 0.185 1.00 0.00 H +HETATM 16 H7 UNL 1 -2.034 2.149 -0.604 1.00 0.00 H +HETATM 17 H8 UNL 1 0.384 1.728 -0.671 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 3 4 +CONECT 4 5 5 9 +CONECT 5 6 13 +CONECT 6 7 7 14 +CONECT 7 8 15 +CONECT 8 9 9 16 +CONECT 9 17 +END diff --git a/structures_3d/KWOLFJPFCHCOCG-UHFFFAOYSA-N.sdf b/structures_3d/KWOLFJPFCHCOCG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..93fd3ce0566f6ad0f09063c2558059af45df4d1b --- /dev/null +++ b/structures_3d/KWOLFJPFCHCOCG-UHFFFAOYSA-N.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 2.6577 0.4302 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6893 -0.6209 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0835 -1.7251 0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2296 -0.3047 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6616 -1.2911 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0346 -1.0400 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5260 0.1975 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6468 1.1843 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2714 0.9368 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6756 0.0313 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4516 0.6922 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6062 1.3123 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2893 -2.2618 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7181 -1.8112 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5954 0.3928 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0339 2.1491 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3837 1.7282 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 4 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 5 13 1 0 + 6 14 1 0 + 7 15 1 0 + 8 16 1 0 + 9 17 1 0 +M END diff --git a/structures_3d/KWOLFJPFCHCOCG-UHFFFAOYSA-N.xyz b/structures_3d/KWOLFJPFCHCOCG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0e01d144cbcaa714f57e71bbc802a5241c6d8953 --- /dev/null +++ b/structures_3d/KWOLFJPFCHCOCG-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C 2.657704 0.430220 -0.402340 +C 1.689270 -0.620925 0.073513 +O 2.083521 -1.725138 0.443812 +C 0.229646 -0.304736 0.091104 +C -0.661621 -1.291056 0.536008 +C -2.034603 -1.040006 0.569623 +C -2.526035 0.197510 0.159170 +C -1.646822 1.184339 -0.284816 +C -0.271373 0.936829 -0.319960 +H 3.675607 0.031282 -0.348922 +H 2.451561 0.692243 -1.443288 +H 2.606179 1.312308 0.241081 +H -0.289287 -2.261769 0.859171 +H -2.718139 -1.811202 0.916265 +H -3.595432 0.392793 0.185446 +H -2.033855 2.149136 -0.604460 +H 0.383678 1.728171 -0.671407 diff --git a/structures_3d/KWOWWOMGCPQUOY-UHFFFAOYSA-Q.pdb b/structures_3d/KWOWWOMGCPQUOY-UHFFFAOYSA-Q.pdb new file mode 100644 index 0000000000000000000000000000000000000000..66a05c50996332b3264b7252c6d5499dcf5fe93f --- /dev/null +++ b/structures_3d/KWOWWOMGCPQUOY-UHFFFAOYSA-Q.pdb @@ -0,0 +1,195 @@ +HETATM 1 N1 UNL 1 1.047 0.396 -5.109 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 0.347 -0.900 -4.962 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.142 -1.094 -3.529 1.00 0.00 C +HETATM 4 C3 UNL 1 0.980 -1.354 -2.514 1.00 0.00 C +HETATM 5 C4 UNL 1 0.418 -1.608 -1.105 1.00 0.00 C +HETATM 6 C5 UNL 1 0.895 -0.617 -0.033 1.00 0.00 C +HETATM 7 C6 UNL 1 0.564 0.853 -0.384 1.00 0.00 C +HETATM 8 O1 UNL 1 1.449 1.665 -0.643 1.00 0.00 O +HETATM 9 N2 UNL 1 -0.769 1.169 -0.396 1.00 0.00 N +HETATM 10 C7 UNL 1 -1.281 2.547 -0.534 1.00 0.00 C +HETATM 11 C8 UNL 1 -2.703 2.609 0.071 1.00 0.00 C +HETATM 12 O2 UNL 1 -3.607 3.312 -0.368 1.00 0.00 O +HETATM 13 N3 UNL 1 -2.863 1.790 1.173 1.00 0.00 N +HETATM 14 C9 UNL 1 -4.131 1.066 1.316 1.00 0.00 C +HETATM 15 C10 UNL 1 -4.109 -0.018 0.209 1.00 0.00 C +HETATM 16 O3 UNL 1 -3.040 -0.384 -0.287 1.00 0.00 O +HETATM 17 N4 UNL 1 -5.345 -0.510 -0.144 1.00 0.00 N +HETATM 18 C11 UNL 1 -5.540 -1.605 -0.971 1.00 0.00 C +HETATM 19 O4 UNL 1 -4.680 -2.439 -1.233 1.00 0.00 O +HETATM 20 C12 UNL 1 -6.982 -1.655 -1.536 1.00 0.00 C +HETATM 21 N5 UNL 1 -7.920 -1.020 -0.571 1.00 0.00 N +HETATM 22 C13 UNL 1 -8.325 -1.883 0.585 1.00 0.00 C +HETATM 23 C14 UNL 1 -9.558 -2.740 0.221 1.00 0.00 C +HETATM 24 O5 UNL 1 -10.212 -2.572 -0.807 1.00 0.00 O +HETATM 25 N6 UNL 1 -9.888 -3.729 1.102 1.00 0.00 N +HETATM 26 C15 UNL 1 -8.610 -1.020 1.836 1.00 0.00 C +HETATM 27 C16 UNL 1 -9.769 -0.054 1.719 1.00 0.00 C +HETATM 28 C17 UNL 1 -9.608 1.201 1.117 1.00 0.00 C +HETATM 29 C18 UNL 1 -10.693 2.070 0.985 1.00 0.00 C +HETATM 30 C19 UNL 1 -11.940 1.694 1.464 1.00 0.00 C +HETATM 31 C20 UNL 1 -12.126 0.455 2.066 1.00 0.00 C +HETATM 32 C21 UNL 1 -11.041 -0.416 2.193 1.00 0.00 C +HETATM 33 O6 UNL 1 -12.969 2.576 1.313 1.00 0.00 O +HETATM 34 C22 UNL 1 -7.339 -3.048 -2.052 1.00 0.00 C +HETATM 35 C23 UNL 1 -4.197 0.358 2.684 1.00 0.00 C +HETATM 36 O7 UNL 1 -2.982 -0.385 2.895 1.00 0.00 O +HETATM 37 C24 UNL 1 -4.331 1.343 3.835 1.00 0.00 C +HETATM 38 C25 UNL 1 -1.241 3.023 -1.997 1.00 0.00 C +HETATM 39 C26 UNL 1 -2.290 2.354 -2.902 1.00 0.00 C +HETATM 40 C27 UNL 1 -1.884 2.364 -4.358 1.00 0.00 C +HETATM 41 O8 UNL 1 -0.720 2.230 -4.748 1.00 0.00 O +HETATM 42 N7 UNL 1 -2.917 2.444 -5.240 1.00 0.00 N +HETATM 43 N8 UNL 1 2.344 -0.676 0.217 1.00 0.00 N +HETATM 44 C28 UNL 1 2.922 -1.693 0.948 1.00 0.00 C +HETATM 45 O9 UNL 1 2.345 -2.733 1.228 1.00 0.00 O +HETATM 46 C29 UNL 1 4.321 -1.334 1.495 1.00 0.00 C +HETATM 47 C30 UNL 1 5.109 -2.544 2.058 1.00 0.00 C +HETATM 48 O10 UNL 1 6.370 -2.104 2.634 1.00 0.00 O +HETATM 49 C31 UNL 1 5.451 -3.602 1.012 1.00 0.00 C +HETATM 50 N9 UNL 1 5.111 -0.586 0.504 1.00 0.00 N +HETATM 51 C32 UNL 1 6.028 0.363 0.892 1.00 0.00 C +HETATM 52 O11 UNL 1 6.092 0.815 2.037 1.00 0.00 O +HETATM 53 C33 UNL 1 7.066 0.754 -0.173 1.00 0.00 C +HETATM 54 N10 UNL 1 7.611 2.076 0.179 1.00 0.00 N +HETATM 55 C34 UNL 1 7.526 3.106 -0.738 1.00 0.00 C +HETATM 56 O12 UNL 1 7.268 2.903 -1.925 1.00 0.00 O +HETATM 57 C35 UNL 1 7.889 4.525 -0.258 1.00 0.00 C +HETATM 58 N11 UNL 1 9.375 4.697 -0.156 1.00 0.00 N1+ +HETATM 59 C36 UNL 1 7.244 4.924 1.062 1.00 0.00 C +HETATM 60 C37 UNL 1 8.148 -0.335 -0.284 1.00 0.00 C +HETATM 61 C38 UNL 1 8.977 -0.568 0.990 1.00 0.00 C +HETATM 62 C39 UNL 1 9.713 -1.906 0.934 1.00 0.00 C +HETATM 63 N12 UNL 1 10.529 -2.148 2.131 1.00 0.00 N +HETATM 64 C40 UNL 1 10.092 -2.679 3.290 1.00 0.00 C +HETATM 65 N13 UNL 1 8.806 -2.932 3.531 1.00 0.00 N1+ +HETATM 66 N14 UNL 1 10.985 -2.961 4.248 1.00 0.00 N +HETATM 67 H1 UNL 1 0.370 1.185 -4.994 1.00 0.00 H +HETATM 68 H2 UNL 1 1.425 0.513 -6.054 1.00 0.00 H +HETATM 69 H3 UNL 1 1.799 0.550 -4.431 1.00 0.00 H +HETATM 70 H4 UNL 1 -0.493 -0.873 -5.664 1.00 0.00 H +HETATM 71 H5 UNL 1 1.049 -1.683 -5.262 1.00 0.00 H +HETATM 72 H6 UNL 1 -0.824 -1.954 -3.520 1.00 0.00 H +HETATM 73 H7 UNL 1 -0.729 -0.227 -3.214 1.00 0.00 H +HETATM 74 H8 UNL 1 1.540 -2.243 -2.831 1.00 0.00 H +HETATM 75 H9 UNL 1 1.700 -0.526 -2.510 1.00 0.00 H +HETATM 76 H10 UNL 1 -0.680 -1.600 -1.130 1.00 0.00 H +HETATM 77 H11 UNL 1 0.698 -2.623 -0.805 1.00 0.00 H +HETATM 78 H12 UNL 1 0.403 -0.846 0.920 1.00 0.00 H +HETATM 79 H13 UNL 1 -1.468 0.422 -0.347 1.00 0.00 H +HETATM 80 H14 UNL 1 -0.636 3.202 0.066 1.00 0.00 H +HETATM 81 H15 UNL 1 -2.056 1.249 1.465 1.00 0.00 H +HETATM 82 H16 UNL 1 -4.974 1.744 1.153 1.00 0.00 H +HETATM 83 H17 UNL 1 -6.193 0.010 0.056 1.00 0.00 H +HETATM 84 H18 UNL 1 -6.954 -0.989 -2.409 1.00 0.00 H +HETATM 85 H19 UNL 1 -8.809 -0.848 -1.080 1.00 0.00 H +HETATM 86 H20 UNL 1 -7.505 -2.565 0.836 1.00 0.00 H +HETATM 87 H21 UNL 1 -10.684 -4.313 0.859 1.00 0.00 H +HETATM 88 H22 UNL 1 -9.337 -3.985 1.909 1.00 0.00 H +HETATM 89 H23 UNL 1 -7.712 -0.439 2.089 1.00 0.00 H +HETATM 90 H24 UNL 1 -8.780 -1.672 2.705 1.00 0.00 H +HETATM 91 H25 UNL 1 -8.641 1.516 0.733 1.00 0.00 H +HETATM 92 H26 UNL 1 -10.574 3.038 0.501 1.00 0.00 H +HETATM 93 H27 UNL 1 -13.102 0.144 2.432 1.00 0.00 H +HETATM 94 H28 UNL 1 -11.206 -1.388 2.654 1.00 0.00 H +HETATM 95 H29 UNL 1 -13.768 2.210 1.728 1.00 0.00 H +HETATM 96 H30 UNL 1 -8.323 -3.053 -2.530 1.00 0.00 H +HETATM 97 H31 UNL 1 -7.325 -3.800 -1.257 1.00 0.00 H +HETATM 98 H32 UNL 1 -6.615 -3.372 -2.807 1.00 0.00 H +HETATM 99 H33 UNL 1 -5.039 -0.346 2.718 1.00 0.00 H +HETATM 100 H34 UNL 1 -3.145 -1.311 2.630 1.00 0.00 H +HETATM 101 H35 UNL 1 -3.515 2.074 3.846 1.00 0.00 H +HETATM 102 H36 UNL 1 -4.284 0.815 4.791 1.00 0.00 H +HETATM 103 H37 UNL 1 -5.280 1.884 3.780 1.00 0.00 H +HETATM 104 H38 UNL 1 -1.419 4.104 -2.026 1.00 0.00 H +HETATM 105 H39 UNL 1 -0.231 2.873 -2.396 1.00 0.00 H +HETATM 106 H40 UNL 1 -3.252 2.863 -2.790 1.00 0.00 H +HETATM 107 H41 UNL 1 -2.441 1.305 -2.625 1.00 0.00 H +HETATM 108 H42 UNL 1 -3.822 2.800 -4.947 1.00 0.00 H +HETATM 109 H43 UNL 1 -2.708 2.564 -6.225 1.00 0.00 H +HETATM 110 H44 UNL 1 2.816 0.226 0.204 1.00 0.00 H +HETATM 111 H45 UNL 1 4.134 -0.645 2.331 1.00 0.00 H +HETATM 112 H46 UNL 1 4.537 -3.013 2.871 1.00 0.00 H +HETATM 113 H47 UNL 1 6.175 -1.236 3.049 1.00 0.00 H +HETATM 114 H48 UNL 1 4.558 -4.058 0.582 1.00 0.00 H +HETATM 115 H49 UNL 1 6.062 -4.390 1.459 1.00 0.00 H +HETATM 116 H50 UNL 1 6.052 -3.174 0.201 1.00 0.00 H +HETATM 117 H51 UNL 1 5.152 -0.973 -0.431 1.00 0.00 H +HETATM 118 H52 UNL 1 6.533 0.823 -1.129 1.00 0.00 H +HETATM 119 H53 UNL 1 7.509 2.287 1.170 1.00 0.00 H +HETATM 120 H54 UNL 1 7.569 5.225 -1.042 1.00 0.00 H +HETATM 121 H55 UNL 1 9.825 4.477 -1.063 1.00 0.00 H +HETATM 122 H56 UNL 1 9.800 4.076 0.542 1.00 0.00 H +HETATM 123 H57 UNL 1 9.632 5.664 0.079 1.00 0.00 H +HETATM 124 H58 UNL 1 7.416 5.986 1.267 1.00 0.00 H +HETATM 125 H59 UNL 1 7.640 4.348 1.907 1.00 0.00 H +HETATM 126 H60 UNL 1 6.161 4.759 1.023 1.00 0.00 H +HETATM 127 H61 UNL 1 7.653 -1.275 -0.563 1.00 0.00 H +HETATM 128 H62 UNL 1 8.829 -0.084 -1.107 1.00 0.00 H +HETATM 129 H63 UNL 1 9.696 0.250 1.115 1.00 0.00 H +HETATM 130 H64 UNL 1 8.345 -0.552 1.883 1.00 0.00 H +HETATM 131 H65 UNL 1 9.023 -2.747 0.800 1.00 0.00 H +HETATM 132 H66 UNL 1 10.393 -1.918 0.074 1.00 0.00 H +HETATM 133 H67 UNL 1 11.535 -2.071 2.024 1.00 0.00 H +HETATM 134 H68 UNL 1 8.506 -3.376 4.391 1.00 0.00 H +HETATM 135 H69 UNL 1 8.046 -2.694 2.893 1.00 0.00 H +HETATM 136 H70 UNL 1 10.700 -3.371 5.130 1.00 0.00 H +HETATM 137 H71 UNL 1 11.974 -2.788 4.136 1.00 0.00 H +CONECT 1 2 67 68 69 +CONECT 2 3 70 71 +CONECT 3 4 72 73 +CONECT 4 5 74 75 +CONECT 5 6 76 77 +CONECT 6 7 43 78 +CONECT 7 8 8 9 +CONECT 9 10 79 +CONECT 10 11 38 80 +CONECT 11 12 12 13 +CONECT 13 14 81 +CONECT 14 15 35 82 +CONECT 15 16 16 17 +CONECT 17 18 83 +CONECT 18 19 19 20 +CONECT 20 21 34 84 +CONECT 21 22 85 +CONECT 22 23 26 86 +CONECT 23 24 24 25 +CONECT 25 87 88 +CONECT 26 27 89 90 +CONECT 27 28 32 32 +CONECT 28 29 29 91 +CONECT 29 30 92 +CONECT 30 31 31 33 +CONECT 31 32 93 +CONECT 32 94 +CONECT 33 95 +CONECT 34 96 97 98 +CONECT 35 36 37 99 +CONECT 36 100 +CONECT 37 101 102 103 +CONECT 38 39 104 105 +CONECT 39 40 106 107 +CONECT 40 41 41 42 +CONECT 42 108 109 +CONECT 43 44 110 +CONECT 44 45 45 46 +CONECT 46 47 50 111 +CONECT 47 48 49 112 +CONECT 48 113 +CONECT 49 114 115 116 +CONECT 50 51 117 +CONECT 51 52 52 53 +CONECT 53 54 60 118 +CONECT 54 55 119 +CONECT 55 56 56 57 +CONECT 57 58 59 120 +CONECT 58 121 122 123 +CONECT 59 124 125 126 +CONECT 60 61 127 128 +CONECT 61 62 129 130 +CONECT 62 63 131 132 +CONECT 63 64 133 +CONECT 64 65 65 66 +CONECT 65 134 135 +CONECT 66 136 137 +END diff --git a/structures_3d/KWOWWOMGCPQUOY-UHFFFAOYSA-Q.sdf b/structures_3d/KWOWWOMGCPQUOY-UHFFFAOYSA-Q.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ebc129c1a89f3e083c0ac6c64205f33bf1d05bba --- /dev/null +++ b/structures_3d/KWOWWOMGCPQUOY-UHFFFAOYSA-Q.sdf @@ -0,0 +1,280 @@ + + RDKit 3D + +137137 0 0 0 0 0 0 0 0999 V2000 + 1.0466 0.3960 -5.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3470 -0.9003 -4.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1424 -1.0939 -3.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9795 -1.3538 -2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4176 -1.6077 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8951 -0.6173 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5636 0.8527 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4492 1.6648 -0.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7688 1.1691 -0.3965 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2806 2.5467 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7029 2.6091 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6065 3.3119 -0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8632 1.7897 1.1732 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1306 1.0664 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1086 -0.0179 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0399 -0.3835 -0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3445 -0.5095 -0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5403 -1.6052 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6801 -2.4392 -1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9821 -1.6552 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9201 -1.0197 -0.5712 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3246 -1.8829 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5576 -2.7402 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2117 -2.5716 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8884 -3.7290 1.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6104 -1.0199 1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7689 -0.0542 1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6082 1.2011 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6928 2.0704 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9403 1.6944 1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1261 0.4548 2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0407 -0.4164 2.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9695 2.5756 1.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3391 -3.0481 -2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1973 0.3576 2.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9822 -0.3846 2.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3310 1.3431 3.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2413 3.0232 -1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2896 2.3540 -2.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8838 2.3643 -4.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7200 2.2297 -4.7478 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9168 2.4437 -5.2401 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3441 -0.6760 0.2165 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9222 -1.6934 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3449 -2.7333 1.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3210 -1.3338 1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1094 -2.5444 2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3705 -2.1043 2.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4515 -3.6022 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1112 -0.5855 0.5036 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0277 0.3630 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0919 0.8154 2.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0661 0.7537 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6107 2.0759 0.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5258 3.1061 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2681 2.9027 -1.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8887 4.5248 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3750 4.6975 -0.1559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2444 4.9239 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1479 -0.3351 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9774 -0.5683 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7134 -1.9061 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5287 -2.1485 2.1312 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0920 -2.6794 3.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8056 -2.9325 3.5311 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9853 -2.9609 4.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3697 1.1850 -4.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4250 0.5134 -6.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7990 0.5498 -4.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4932 -0.8726 -5.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0487 -1.6829 -5.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8244 -1.9541 -3.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7288 -0.2271 -3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5398 -2.2427 -2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7004 -0.5265 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6796 -1.6000 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6978 -2.6226 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4028 -0.8464 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4684 0.4221 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6362 3.2021 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0558 1.2487 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9741 1.7444 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1933 0.0100 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9536 -0.9890 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8093 -0.8482 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5049 -2.5651 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6837 -4.3129 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3373 -3.9847 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7115 -0.4389 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7800 -1.6718 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6414 1.5157 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5744 3.0378 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1022 0.1441 2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2061 -1.3875 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7678 2.2102 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3232 -3.0527 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3254 -3.7997 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6145 -3.3716 -2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0391 -0.3458 2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1451 -1.3107 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5146 2.0743 3.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2843 0.8153 4.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2795 1.8838 3.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4195 4.1041 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2306 2.8732 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2519 2.8631 -2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4407 1.3049 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8223 2.7998 -4.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7082 2.5645 -6.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8164 0.2261 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1341 -0.6450 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5373 -3.0130 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1749 -1.2357 3.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5575 -4.0582 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0620 -4.3897 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0521 -3.1735 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1523 -0.9730 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5335 0.8229 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5087 2.2872 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5693 5.2252 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8246 4.4772 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7998 4.0757 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6320 5.6643 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4159 5.9857 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6400 4.3478 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1607 4.7594 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6526 -1.2749 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8289 -0.0845 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6956 0.2504 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3448 -0.5519 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0227 -2.7469 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3928 -1.9177 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5347 -2.0707 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5064 -3.3756 4.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0460 -2.6936 2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7004 -3.3712 5.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9745 -2.7876 4.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 22 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 30 33 1 0 + 20 34 1 0 + 14 35 1 0 + 35 36 1 0 + 35 37 1 0 + 10 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 2 0 + 40 42 1 0 + 6 43 1 0 + 43 44 1 0 + 44 45 2 0 + 44 46 1 0 + 46 47 1 0 + 47 48 1 0 + 47 49 1 0 + 46 50 1 0 + 50 51 1 0 + 51 52 2 0 + 51 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 2 0 + 55 57 1 0 + 57 58 1 0 + 57 59 1 0 + 53 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 2 0 + 64 66 1 0 + 32 27 2 0 + 1 67 1 0 + 1 68 1 0 + 1 69 1 0 + 2 70 1 0 + 2 71 1 0 + 3 72 1 0 + 3 73 1 0 + 4 74 1 0 + 4 75 1 0 + 5 76 1 0 + 5 77 1 0 + 6 78 1 0 + 9 79 1 0 + 10 80 1 0 + 13 81 1 0 + 14 82 1 0 + 17 83 1 0 + 20 84 1 0 + 21 85 1 0 + 22 86 1 0 + 25 87 1 0 + 25 88 1 0 + 26 89 1 0 + 26 90 1 0 + 28 91 1 0 + 29 92 1 0 + 31 93 1 0 + 32 94 1 0 + 33 95 1 0 + 34 96 1 0 + 34 97 1 0 + 34 98 1 0 + 35 99 1 0 + 36100 1 0 + 37101 1 0 + 37102 1 0 + 37103 1 0 + 38104 1 0 + 38105 1 0 + 39106 1 0 + 39107 1 0 + 42108 1 0 + 42109 1 0 + 43110 1 0 + 46111 1 0 + 47112 1 0 + 48113 1 0 + 49114 1 0 + 49115 1 0 + 49116 1 0 + 50117 1 0 + 53118 1 0 + 54119 1 0 + 57120 1 0 + 58121 1 0 + 58122 1 0 + 58123 1 0 + 59124 1 0 + 59125 1 0 + 59126 1 0 + 60127 1 0 + 60128 1 0 + 61129 1 0 + 61130 1 0 + 62131 1 0 + 62132 1 0 + 63133 1 0 + 65134 1 0 + 65135 1 0 + 66136 1 0 + 66137 1 0 +M CHG 3 1 1 58 1 65 1 +M END diff --git a/structures_3d/KWOWWOMGCPQUOY-UHFFFAOYSA-Q.xyz b/structures_3d/KWOWWOMGCPQUOY-UHFFFAOYSA-Q.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7c7da88de6ab1128dcce5255ff0d7b109c50e248 --- /dev/null +++ b/structures_3d/KWOWWOMGCPQUOY-UHFFFAOYSA-Q.xyz @@ -0,0 +1,139 @@ +137 + +N 1.046567 0.396049 -5.108903 +C 0.347035 -0.900251 -4.961733 +C -0.142435 -1.093901 -3.529016 +C 0.979504 -1.353761 -2.514097 +C 0.417609 -1.607655 -1.104791 +C 0.895053 -0.617309 -0.032927 +C 0.563568 0.852745 -0.383993 +O 1.449216 1.664830 -0.642839 +N -0.768771 1.169051 -0.396478 +C -1.280587 2.546721 -0.534394 +C -2.702892 2.609079 0.070634 +O -3.606510 3.311909 -0.367624 +N -2.863165 1.789732 1.173159 +C -4.130558 1.066379 1.316446 +C -4.108594 -0.017939 0.208716 +O -3.039941 -0.383549 -0.286753 +N -5.344502 -0.509521 -0.143991 +C -5.540256 -1.605244 -0.971386 +O -4.680080 -2.439196 -1.233212 +C -6.982059 -1.655181 -1.535510 +N -7.920149 -1.019703 -0.571231 +C -8.324580 -1.882851 0.584985 +C -9.557583 -2.740150 0.221263 +O -10.211734 -2.571613 -0.807202 +N -9.888388 -3.729001 1.101611 +C -8.610386 -1.019855 1.836211 +C -9.768854 -0.054224 1.718872 +C -9.608217 1.201058 1.117332 +C -10.692818 2.070414 0.984680 +C -11.940345 1.694441 1.464180 +C -12.126072 0.454825 2.066400 +C -11.040664 -0.416427 2.192802 +O -12.969476 2.575630 1.313293 +C -7.339083 -3.048127 -2.051762 +C -4.197344 0.357603 2.683608 +O -2.982244 -0.384577 2.895118 +C -4.330954 1.343127 3.835050 +C -1.241315 3.023179 -1.997319 +C -2.289583 2.353958 -2.901751 +C -1.883840 2.364282 -4.357870 +O -0.719991 2.229652 -4.747799 +N -2.916800 2.443709 -5.240050 +N 2.344116 -0.676010 0.216505 +C 2.922236 -1.693400 0.947857 +O 2.344917 -2.733277 1.228000 +C 4.321037 -1.333758 1.495068 +C 5.109398 -2.544413 2.058341 +O 6.370474 -2.104284 2.633977 +C 5.451494 -3.602204 1.011630 +N 5.111216 -0.585519 0.503580 +C 6.027693 0.363044 0.891837 +O 6.091854 0.815392 2.036594 +C 7.066057 0.753750 -0.172783 +N 7.610733 2.075900 0.179032 +C 7.525797 3.106091 -0.738328 +O 7.268053 2.902740 -1.924872 +C 7.888742 4.524774 -0.257793 +N 9.375024 4.697454 -0.155939 +C 7.244361 4.923906 1.062027 +C 8.147920 -0.335133 -0.284194 +C 8.977351 -0.568348 0.989849 +C 9.713383 -1.906059 0.934330 +N 10.528696 -2.148498 2.131224 +C 10.091995 -2.679425 3.289898 +N 8.805568 -2.932451 3.531090 +N 10.985256 -2.960883 4.247970 +H 0.369668 1.185042 -4.994090 +H 1.424985 0.513404 -6.053587 +H 1.799024 0.549787 -4.430663 +H -0.493244 -0.872565 -5.663695 +H 1.048700 -1.682903 -5.262383 +H -0.824358 -1.954074 -3.520459 +H -0.728753 -0.227073 -3.214472 +H 1.539820 -2.242717 -2.831304 +H 1.700423 -0.526481 -2.510423 +H -0.679618 -1.599960 -1.130261 +H 0.697802 -2.622604 -0.805435 +H 0.402805 -0.846387 0.919707 +H -1.468413 0.422083 -0.346898 +H -0.636153 3.202093 0.065522 +H -2.055849 1.248745 1.465123 +H -4.974120 1.744353 1.152773 +H -6.193313 0.009952 0.056488 +H -6.953641 -0.988964 -2.409159 +H -8.809319 -0.848228 -1.079637 +H -7.504878 -2.565057 0.836399 +H -10.683684 -4.312850 0.859116 +H -9.337316 -3.984737 1.908990 +H -7.711536 -0.438911 2.089362 +H -8.779955 -1.671845 2.704556 +H -8.641389 1.515682 0.733051 +H -10.574402 3.037827 0.501375 +H -13.102183 0.144076 2.431619 +H -11.206084 -1.387544 2.653895 +H -13.767798 2.210195 1.727712 +H -8.323217 -3.052684 -2.530422 +H -7.325396 -3.799697 -1.256932 +H -6.614546 -3.371552 -2.807468 +H -5.039100 -0.345768 2.717998 +H -3.145116 -1.310686 2.629705 +H -3.514590 2.074325 3.846445 +H -4.284270 0.815316 4.790558 +H -5.279511 1.883784 3.779687 +H -1.419482 4.104065 -2.025998 +H -0.230627 2.873247 -2.395556 +H -3.251855 2.863062 -2.790444 +H -2.440682 1.304914 -2.624952 +H -3.822277 2.799823 -4.947354 +H -2.708165 2.564474 -6.225109 +H 2.816393 0.226138 0.204394 +H 4.134117 -0.644970 2.330843 +H 4.537294 -3.013031 2.870632 +H 6.174895 -1.235659 3.048671 +H 4.557503 -4.058243 0.581654 +H 6.061980 -4.389689 1.459117 +H 6.052102 -3.173534 0.201480 +H 5.152312 -0.973012 -0.431175 +H 6.533451 0.822927 -1.128924 +H 7.508731 2.287151 1.169924 +H 7.569284 5.225196 -1.042071 +H 9.824617 4.477178 -1.062633 +H 9.799753 4.075694 0.541681 +H 9.631985 5.664315 0.078533 +H 7.415927 5.985745 1.267459 +H 7.640004 4.347793 1.906655 +H 6.160664 4.759412 1.022964 +H 7.652633 -1.274934 -0.563465 +H 8.828902 -0.084491 -1.107145 +H 9.695596 0.250368 1.114966 +H 8.344836 -0.551861 1.882808 +H 9.022747 -2.746881 0.800281 +H 10.392836 -1.917698 0.073841 +H 11.534698 -2.070675 2.023836 +H 8.506355 -3.375573 4.391209 +H 8.045970 -2.693579 2.892565 +H 10.700386 -3.371205 5.129506 +H 11.974488 -2.787569 4.136261 diff --git a/structures_3d/KWTQSFXGGICVPE-WCCKRBBISA-N.pdb b/structures_3d/KWTQSFXGGICVPE-WCCKRBBISA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eba32afc5a384f48fdab61aabd99975b2e124ac7 --- /dev/null +++ b/structures_3d/KWTQSFXGGICVPE-WCCKRBBISA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 -0.953 0.665 -0.455 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.924 0.477 0.657 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.351 0.006 1.950 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.336 0.920 2.525 1.00 0.00 C +HETATM 5 O1 UNL 1 0.764 0.486 2.945 1.00 0.00 O +HETATM 6 O2 UNL 1 -0.571 2.274 2.617 1.00 0.00 O +HETATM 7 N1 UNL 1 -0.891 -1.354 1.955 1.00 0.00 N +HETATM 8 C5 UNL 1 -0.201 -0.586 -0.845 1.00 0.00 C +HETATM 9 N2 UNL 1 0.683 -0.208 -1.928 1.00 0.00 N +HETATM 10 C6 UNL 1 1.470 -0.974 -2.562 1.00 0.00 C +HETATM 11 N3 UNL 1 2.262 -0.375 -3.608 1.00 0.00 N +HETATM 12 N4 UNL 1 1.634 -2.365 -2.324 1.00 0.00 N +HETATM 13 CL1 UNL 1 -2.250 2.373 -0.871 1.00 0.00 CL +HETATM 14 H1 UNL 1 -0.268 1.499 -0.214 1.00 0.00 H +HETATM 15 H2 UNL 1 -1.535 1.006 -1.336 1.00 0.00 H +HETATM 16 H3 UNL 1 -2.750 -0.213 0.394 1.00 0.00 H +HETATM 17 H4 UNL 1 -2.382 1.470 0.848 1.00 0.00 H +HETATM 18 H5 UNL 1 -2.206 0.031 2.688 1.00 0.00 H +HETATM 19 H6 UNL 1 0.173 2.962 2.456 1.00 0.00 H +HETATM 20 H7 UNL 1 -1.462 -2.003 2.544 1.00 0.00 H +HETATM 21 H8 UNL 1 0.080 -1.385 2.345 1.00 0.00 H +HETATM 22 H9 UNL 1 0.395 -0.994 -0.014 1.00 0.00 H +HETATM 23 H10 UNL 1 -0.926 -1.370 -1.147 1.00 0.00 H +HETATM 24 H11 UNL 1 3.267 -0.129 -3.461 1.00 0.00 H +HETATM 25 H12 UNL 1 1.829 -0.174 -4.553 1.00 0.00 H +HETATM 26 H13 UNL 1 2.394 -2.650 -1.676 1.00 0.00 H +HETATM 27 H14 UNL 1 1.000 -3.038 -2.796 1.00 0.00 H +HETATM 28 H15 UNL 1 -1.199 3.010 -0.271 1.00 0.00 H +CONECT 1 2 8 14 15 +CONECT 2 3 16 17 +CONECT 3 4 7 18 +CONECT 4 5 5 6 +CONECT 6 19 +CONECT 7 20 21 +CONECT 8 9 22 23 +CONECT 9 10 10 +CONECT 10 11 12 +CONECT 11 24 25 +CONECT 12 26 27 +CONECT 13 28 +END diff --git a/structures_3d/KWTQSFXGGICVPE-WCCKRBBISA-N.sdf b/structures_3d/KWTQSFXGGICVPE-WCCKRBBISA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..062b32491b28ef7fd3c0edce06e7d380ef5958df --- /dev/null +++ b/structures_3d/KWTQSFXGGICVPE-WCCKRBBISA-N.sdf @@ -0,0 +1,59 @@ + + RDKit 3D + + 28 26 0 0 0 0 0 0 0 0999 V2000 + -0.9530 0.6646 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9241 0.4771 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3507 0.0062 1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3365 0.9197 2.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7637 0.4864 2.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5709 2.2737 2.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8913 -1.3543 1.9549 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2009 -0.5865 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6832 -0.2081 -1.9279 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4704 -0.9740 -2.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2616 -0.3753 -3.6081 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6336 -2.3648 -2.3241 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2505 2.3732 -0.8707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2683 1.4988 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5348 1.0057 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7505 -0.2133 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3818 1.4701 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2060 0.0312 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1731 2.9619 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4622 -2.0033 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0804 -1.3848 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3948 -0.9936 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9259 -1.3699 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2668 -0.1291 -3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8293 -0.1742 -4.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3945 -2.6498 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0003 -3.0385 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1987 3.0102 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 3 7 1 0 + 1 8 1 0 + 8 9 1 0 + 9 10 2 3 + 10 11 1 0 + 10 12 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 2 17 1 0 + 3 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 + 8 22 1 0 + 8 23 1 0 + 11 24 1 0 + 11 25 1 0 + 12 26 1 0 + 12 27 1 0 + 13 28 1 0 +M END diff --git a/structures_3d/KWTQSFXGGICVPE-WCCKRBBISA-N.xyz b/structures_3d/KWTQSFXGGICVPE-WCCKRBBISA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ec071e7a309c81f1f08fe75b52ba07f49db9067e --- /dev/null +++ b/structures_3d/KWTQSFXGGICVPE-WCCKRBBISA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -0.953030 0.664643 -0.454697 +C -1.924096 0.477094 0.657085 +C -1.350656 0.006166 1.949624 +C -0.336463 0.919734 2.525259 +O 0.763710 0.486374 2.944687 +O -0.570868 2.273718 2.617475 +N -0.891326 -1.354345 1.954933 +C -0.200869 -0.586480 -0.845488 +N 0.683211 -0.208101 -1.927870 +C 1.470366 -0.973966 -2.561511 +N 2.261639 -0.375337 -3.608099 +N 1.633587 -2.364751 -2.324091 +Cl -2.250478 2.373158 -0.870673 +H -0.268346 1.498819 -0.214241 +H -1.534778 1.005675 -1.336085 +H -2.750482 -0.213251 0.394330 +H -2.381803 1.470117 0.847764 +H -2.206020 0.031206 2.688429 +H 0.173077 2.961893 2.456201 +H -1.462159 -2.003250 2.543645 +H 0.080378 -1.384838 2.344734 +H 0.394838 -0.993557 -0.013670 +H -0.925947 -1.369946 -1.147295 +H 3.266822 -0.129072 -3.461204 +H 1.829266 -0.174234 -4.552926 +H 2.394474 -2.649799 -1.676175 +H 1.000334 -3.038480 -2.795883 +H -1.198686 3.010175 -0.271387 diff --git a/structures_3d/KXDAEFPNCMNJSK-UHFFFAOYSA-N.pdb b/structures_3d/KXDAEFPNCMNJSK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cdc774981bce260bdac1e030bee44c869c33a7a6 --- /dev/null +++ b/structures_3d/KXDAEFPNCMNJSK-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 C1 UNL 1 2.317 0.234 0.293 1.00 0.00 C +HETATM 2 C2 UNL 1 1.489 1.241 -0.204 1.00 0.00 C +HETATM 3 C3 UNL 1 0.129 0.994 -0.406 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.407 -0.265 -0.104 1.00 0.00 C +HETATM 5 C5 UNL 1 0.433 -1.275 0.381 1.00 0.00 C +HETATM 6 C6 UNL 1 1.791 -1.024 0.582 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.847 -0.580 -0.301 1.00 0.00 C +HETATM 8 O1 UNL 1 -2.247 -1.732 -0.409 1.00 0.00 O +HETATM 9 N1 UNL 1 -2.727 0.468 -0.317 1.00 0.00 N +HETATM 10 H1 UNL 1 3.376 0.428 0.447 1.00 0.00 H +HETATM 11 H2 UNL 1 1.907 2.216 -0.443 1.00 0.00 H +HETATM 12 H3 UNL 1 -0.489 1.783 -0.824 1.00 0.00 H +HETATM 13 H4 UNL 1 0.029 -2.261 0.603 1.00 0.00 H +HETATM 14 H5 UNL 1 2.438 -1.812 0.961 1.00 0.00 H +HETATM 15 H6 UNL 1 -2.485 1.373 0.059 1.00 0.00 H +HETATM 16 H7 UNL 1 -3.707 0.214 -0.317 1.00 0.00 H +CONECT 1 2 2 6 10 +CONECT 2 3 11 +CONECT 3 4 4 12 +CONECT 4 5 7 +CONECT 5 6 6 13 +CONECT 6 14 +CONECT 7 8 8 9 +CONECT 9 15 16 +END diff --git a/structures_3d/KXDAEFPNCMNJSK-UHFFFAOYSA-N.sdf b/structures_3d/KXDAEFPNCMNJSK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bb8723a29275a75fd89bed9235c6ad041b72136f --- /dev/null +++ b/structures_3d/KXDAEFPNCMNJSK-UHFFFAOYSA-N.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 2.3173 0.2343 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4893 1.2408 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 0.9938 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4072 -0.2647 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4330 -1.2754 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7913 -1.0242 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8474 -0.5800 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2472 -1.7322 -0.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7269 0.4678 -0.3173 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3763 0.4276 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9065 2.2160 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4893 1.7826 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0290 -2.2612 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4378 -1.8120 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4845 1.3728 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7068 0.2140 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 1 1 0 + 1 10 1 0 + 2 11 1 0 + 3 12 1 0 + 5 13 1 0 + 6 14 1 0 + 9 15 1 0 + 9 16 1 0 +M END diff --git a/structures_3d/KXDAEFPNCMNJSK-UHFFFAOYSA-N.xyz b/structures_3d/KXDAEFPNCMNJSK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5cc7632c66b87bea7f08819578f14245bc028736 --- /dev/null +++ b/structures_3d/KXDAEFPNCMNJSK-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C 2.317259 0.234252 0.293077 +C 1.489269 1.240804 -0.203991 +C 0.128867 0.993835 -0.406210 +C -0.407170 -0.264677 -0.103672 +C 0.432983 -1.275371 0.380696 +C 1.791290 -1.024190 0.582327 +C -1.847377 -0.579951 -0.301100 +O -2.247200 -1.732232 -0.409181 +N -2.726862 0.467781 -0.317296 +H 3.376267 0.427633 0.446638 +H 1.906543 2.215995 -0.443248 +H -0.489274 1.782577 -0.823909 +H 0.028988 -2.261212 0.603353 +H 2.437802 -1.811991 0.960964 +H -2.484537 1.372761 0.058565 +H -3.706849 0.213986 -0.317013 diff --git a/structures_3d/KXHPPCXNWTUNSB-UHFFFAOYSA-M.pdb b/structures_3d/KXHPPCXNWTUNSB-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cd30e8b885abba88b31ff76651bbdd225d61b0a2 --- /dev/null +++ b/structures_3d/KXHPPCXNWTUNSB-UHFFFAOYSA-M.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 -1.499 1.482 -0.246 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.570 -0.008 0.051 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -0.427 -0.441 0.995 1.00 0.00 C +HETATM 4 C3 UNL 1 0.980 -0.231 0.495 1.00 0.00 C +HETATM 5 C4 UNL 1 1.660 0.970 0.756 1.00 0.00 C +HETATM 6 C5 UNL 1 2.959 1.167 0.283 1.00 0.00 C +HETATM 7 C6 UNL 1 3.595 0.167 -0.448 1.00 0.00 C +HETATM 8 C7 UNL 1 2.938 -1.035 -0.702 1.00 0.00 C +HETATM 9 C8 UNL 1 1.640 -1.235 -0.231 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.520 -0.781 -1.258 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.894 -0.307 0.747 1.00 0.00 C +HETATM 12 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 13 H1 UNL 1 -1.477 2.025 0.704 1.00 0.00 H +HETATM 14 H2 UNL 1 -2.387 1.762 -0.821 1.00 0.00 H +HETATM 15 H3 UNL 1 -0.602 1.689 -0.835 1.00 0.00 H +HETATM 16 H4 UNL 1 -0.587 -1.504 1.217 1.00 0.00 H +HETATM 17 H5 UNL 1 -0.572 0.104 1.937 1.00 0.00 H +HETATM 18 H6 UNL 1 1.197 1.763 1.339 1.00 0.00 H +HETATM 19 H7 UNL 1 3.483 2.097 0.492 1.00 0.00 H +HETATM 20 H8 UNL 1 4.610 0.319 -0.810 1.00 0.00 H +HETATM 21 H9 UNL 1 3.446 -1.818 -1.261 1.00 0.00 H +HETATM 22 H10 UNL 1 1.160 -2.191 -0.431 1.00 0.00 H +HETATM 23 H11 UNL 1 -0.622 -0.493 -1.811 1.00 0.00 H +HETATM 24 H12 UNL 1 -1.513 -1.851 -1.031 1.00 0.00 H +HETATM 25 H13 UNL 1 -2.408 -0.524 -1.844 1.00 0.00 H +HETATM 26 H14 UNL 1 -2.931 0.260 1.682 1.00 0.00 H +HETATM 27 H15 UNL 1 -3.712 -0.004 0.086 1.00 0.00 H +HETATM 28 H16 UNL 1 -2.947 -1.381 0.947 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 10 11 +CONECT 3 4 16 17 +CONECT 4 5 5 9 +CONECT 5 6 18 +CONECT 6 7 7 19 +CONECT 7 8 20 +CONECT 8 9 9 21 +CONECT 9 22 +CONECT 10 23 24 25 +CONECT 11 26 27 28 +END diff --git a/structures_3d/KXHPPCXNWTUNSB-UHFFFAOYSA-M.sdf b/structures_3d/KXHPPCXNWTUNSB-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2f13403ef0f84af78a26dd63e9cac66fc2be5e43 --- /dev/null +++ b/structures_3d/KXHPPCXNWTUNSB-UHFFFAOYSA-M.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 28 27 0 0 0 0 0 0 0 0999 V2000 + -1.4988 1.4823 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5698 -0.0083 0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4273 -0.4412 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9798 -0.2307 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6603 0.9698 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9588 1.1668 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5949 0.1668 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9381 -1.0345 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6396 -1.2353 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5200 -0.7809 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8943 -0.3071 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4769 2.0253 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3870 1.7618 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6018 1.6887 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5866 -1.5044 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5715 0.1039 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1970 1.7634 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4830 2.0974 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6099 0.3192 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4463 -1.8184 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1599 -2.1915 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6222 -0.4929 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5132 -1.8508 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4084 -0.5242 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9312 0.2602 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7120 -0.0037 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9466 -1.3815 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 2 10 1 0 + 2 11 1 0 + 9 4 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 3 16 1 0 + 3 17 1 0 + 5 18 1 0 + 6 19 1 0 + 7 20 1 0 + 8 21 1 0 + 9 22 1 0 + 10 23 1 0 + 10 24 1 0 + 10 25 1 0 + 11 26 1 0 + 11 27 1 0 + 11 28 1 0 +M CHG 2 2 1 12 -1 +M END diff --git a/structures_3d/KXHPPCXNWTUNSB-UHFFFAOYSA-M.xyz b/structures_3d/KXHPPCXNWTUNSB-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..80f097d1d4be5e00ab830980c1ff45c74e8af750 --- /dev/null +++ b/structures_3d/KXHPPCXNWTUNSB-UHFFFAOYSA-M.xyz @@ -0,0 +1,30 @@ +28 + +C -1.498791 1.482315 -0.245557 +N -1.569849 -0.008290 0.051415 +C -0.427302 -0.441160 0.994700 +C 0.979841 -0.230693 0.494940 +C 1.660262 0.969755 0.755544 +C 2.958777 1.166754 0.283057 +C 3.594921 0.166787 -0.447996 +C 2.938143 -1.034518 -0.702081 +C 1.639592 -1.235319 -0.231294 +C -1.520008 -0.780908 -1.258441 +C -2.894325 -0.307113 0.746861 +Cl 0.000000 0.000000 0.000000 +H -1.476870 2.025288 0.703791 +H -2.387000 1.761754 -0.820864 +H -0.601763 1.688679 -0.834940 +H -0.586608 -1.504437 1.216961 +H -0.571527 0.103887 1.936750 +H 1.196990 1.763428 1.338529 +H 3.482998 2.097428 0.491878 +H 4.609901 0.319196 -0.809812 +H 3.446292 -1.818384 -1.260569 +H 1.159917 -2.191493 -0.431421 +H -0.622209 -0.492913 -1.811282 +H -1.513217 -1.850841 -1.030933 +H -2.408424 -0.524187 -1.843922 +H -2.931178 0.260210 1.681667 +H -3.712008 -0.003727 0.086056 +H -2.946555 -1.381499 0.946962 diff --git a/structures_3d/KXKVLQRXCPHEJC-UHFFFAOYSA-N.pdb b/structures_3d/KXKVLQRXCPHEJC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb275555494b92327a9e4726bccb84605366d3e2 --- /dev/null +++ b/structures_3d/KXKVLQRXCPHEJC-UHFFFAOYSA-N.pdb @@ -0,0 +1,16 @@ +HETATM 1 C1 UNL 1 -1.836 0.190 -0.002 1.00 0.00 C +HETATM 2 O1 UNL 1 -0.477 0.581 0.193 1.00 0.00 O +HETATM 3 C2 UNL 1 0.427 -0.387 -0.124 1.00 0.00 C +HETATM 4 O2 UNL 1 0.155 -1.504 -0.540 1.00 0.00 O +HETATM 5 C3 UNL 1 1.818 0.115 0.112 1.00 0.00 C +HETATM 6 H1 UNL 1 -2.020 -0.048 -1.054 1.00 0.00 H +HETATM 7 H2 UNL 1 -2.085 -0.662 0.638 1.00 0.00 H +HETATM 8 H3 UNL 1 -2.475 1.032 0.279 1.00 0.00 H +HETATM 9 H4 UNL 1 2.012 0.984 -0.522 1.00 0.00 H +HETATM 10 H5 UNL 1 1.947 0.371 1.166 1.00 0.00 H +HETATM 11 H6 UNL 1 2.535 -0.671 -0.146 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 9 10 11 +END diff --git a/structures_3d/KXKVLQRXCPHEJC-UHFFFAOYSA-N.sdf b/structures_3d/KXKVLQRXCPHEJC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e2be7168cf667d8a9a2d59c8f822c8d566331c80 --- /dev/null +++ b/structures_3d/KXKVLQRXCPHEJC-UHFFFAOYSA-N.sdf @@ -0,0 +1,26 @@ + + RDKit 3D + + 11 10 0 0 0 0 0 0 0 0999 V2000 + -1.8363 0.1899 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4767 0.5812 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4265 -0.3867 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1550 -1.5040 -0.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8184 0.1145 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0202 -0.0479 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0854 -0.6623 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4747 1.0320 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0118 0.9835 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9468 0.3706 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5348 -0.6709 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 5 9 1 0 + 5 10 1 0 + 5 11 1 0 +M END diff --git a/structures_3d/KXKVLQRXCPHEJC-UHFFFAOYSA-N.xyz b/structures_3d/KXKVLQRXCPHEJC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..aa9c122f7898191fdbaa0b88a886f339e857cad1 --- /dev/null +++ b/structures_3d/KXKVLQRXCPHEJC-UHFFFAOYSA-N.xyz @@ -0,0 +1,13 @@ +11 + +C -1.836317 0.189894 -0.001736 +O -0.476698 0.581206 0.192641 +C 0.426521 -0.386723 -0.123971 +O 0.155000 -1.504031 -0.540018 +C 1.818429 0.114539 0.111560 +H -2.020243 -0.047854 -1.054182 +H -2.085378 -0.662284 0.638387 +H -2.474729 1.032013 0.279401 +H 2.011790 0.983532 -0.522336 +H 1.946807 0.370562 1.166231 +H 2.534817 -0.670854 -0.145977 diff --git a/structures_3d/KXXXUIKPSVVSAW-UHFFFAOYSA-K.pdb b/structures_3d/KXXXUIKPSVVSAW-UHFFFAOYSA-K.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0902b8fc4dbe41546d70e9dfc6af56cb4caaf315 --- /dev/null +++ b/structures_3d/KXXXUIKPSVVSAW-UHFFFAOYSA-K.pdb @@ -0,0 +1,59 @@ +HETATM 1 C1 UNL 1 0.380 2.720 -0.148 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.976 2.421 -0.224 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.460 1.102 -0.171 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.499 0.048 -0.061 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.939 -1.307 -0.027 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.339 -1.578 -0.094 1.00 0.00 C +HETATM 7 C7 UNL 1 -3.279 -0.545 -0.192 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.844 0.782 -0.231 1.00 0.00 C +HETATM 9 S1 UNL 1 -4.116 2.099 -0.347 1.00 0.00 S +HETATM 10 O1 UNL 1 -5.396 1.397 -0.349 1.00 0.00 O +HETATM 11 O2 UNL 1 -3.874 2.903 0.851 1.00 0.00 O +HETATM 12 O3 UNL 1 -3.792 2.764 -1.609 1.00 0.00 O1- +HETATM 13 S2 UNL 1 -2.980 -3.296 -0.049 1.00 0.00 S +HETATM 14 O4 UNL 1 -4.433 -3.158 -0.136 1.00 0.00 O +HETATM 15 O5 UNL 1 -2.370 -3.912 -1.226 1.00 0.00 O +HETATM 16 O6 UNL 1 -2.506 -3.797 1.240 1.00 0.00 O1- +HETATM 17 C9 UNL 1 0.056 -2.301 0.073 1.00 0.00 C +HETATM 18 C10 UNL 1 1.420 -1.999 0.139 1.00 0.00 C +HETATM 19 C11 UNL 1 1.892 -0.677 0.116 1.00 0.00 C +HETATM 20 C12 UNL 1 3.272 -0.316 0.186 1.00 0.00 C +HETATM 21 C13 UNL 1 3.670 1.023 0.178 1.00 0.00 C +HETATM 22 C14 UNL 1 2.711 2.015 0.106 1.00 0.00 C +HETATM 23 C15 UNL 1 1.340 1.712 -0.004 1.00 0.00 C +HETATM 24 C16 UNL 1 0.912 0.355 0.017 1.00 0.00 C +HETATM 25 O7 UNL 1 3.178 3.305 0.188 1.00 0.00 O +HETATM 26 S3 UNL 1 4.607 -1.558 0.315 1.00 0.00 S +HETATM 27 O8 UNL 1 4.455 -2.344 -0.906 1.00 0.00 O +HETATM 28 O9 UNL 1 4.303 -2.247 1.566 1.00 0.00 O +HETATM 29 O10 UNL 1 5.836 -0.762 0.360 1.00 0.00 O1- +HETATM 30 H1 UNL 1 0.656 3.766 -0.229 1.00 0.00 H +HETATM 31 H2 UNL 1 -1.660 3.260 -0.333 1.00 0.00 H +HETATM 32 H3 UNL 1 -4.341 -0.773 -0.237 1.00 0.00 H +HETATM 33 H4 UNL 1 -0.216 -3.355 0.101 1.00 0.00 H +HETATM 34 H5 UNL 1 2.112 -2.837 0.213 1.00 0.00 H +HETATM 35 H6 UNL 1 4.720 1.289 0.251 1.00 0.00 H +HETATM 36 H7 UNL 1 2.501 3.802 0.674 1.00 0.00 H +CONECT 1 2 23 23 30 +CONECT 2 3 3 31 +CONECT 3 4 8 +CONECT 4 5 24 24 +CONECT 5 6 6 17 +CONECT 6 7 13 +CONECT 7 8 8 32 +CONECT 8 9 +CONECT 9 10 10 11 11 +CONECT 9 12 +CONECT 13 14 14 15 15 +CONECT 13 16 +CONECT 17 18 18 33 +CONECT 18 19 34 +CONECT 19 20 20 24 +CONECT 20 21 26 +CONECT 21 22 22 35 +CONECT 22 23 25 +CONECT 23 24 +CONECT 25 36 +CONECT 26 27 27 28 28 +CONECT 26 29 +END diff --git a/structures_3d/KXXXUIKPSVVSAW-UHFFFAOYSA-K.sdf b/structures_3d/KXXXUIKPSVVSAW-UHFFFAOYSA-K.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d64424c86f4abb53f337cde73da95d07d991c550 --- /dev/null +++ b/structures_3d/KXXXUIKPSVVSAW-UHFFFAOYSA-K.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 36 39 0 0 0 0 0 0 0 0999 V2000 + 0.3802 2.7200 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9757 2.4210 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4596 1.1019 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4991 0.0479 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9393 -1.3072 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3393 -1.5784 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2789 -0.5449 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8443 0.7817 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1157 2.0988 -0.3471 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3964 1.3970 -0.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8741 2.9030 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7921 2.7637 -1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9800 -3.2962 -0.0491 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4329 -3.1579 -0.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3703 -3.9117 -1.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5061 -3.7968 1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0555 -2.3007 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4204 -1.9990 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8923 -0.6772 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2717 -0.3155 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6702 1.0225 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7113 2.0149 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3396 1.7120 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9116 0.3555 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1775 3.3047 0.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6069 -1.5582 0.3152 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4551 -2.3444 -0.9055 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3029 -2.2467 1.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8357 -0.7621 0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6564 3.7662 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6599 3.2605 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3408 -0.7731 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2157 -3.3554 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1118 -2.8371 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7198 1.2888 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5012 3.8023 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 6 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 5 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 22 25 1 0 + 20 26 1 0 + 26 27 2 0 + 26 28 2 0 + 26 29 1 0 + 23 1 2 0 + 8 3 1 0 + 24 4 2 0 + 24 19 1 0 + 1 30 1 0 + 2 31 1 0 + 7 32 1 0 + 17 33 1 0 + 18 34 1 0 + 21 35 1 0 + 25 36 1 0 +M CHG 3 12 -1 16 -1 29 -1 +M END diff --git a/structures_3d/KXXXUIKPSVVSAW-UHFFFAOYSA-K.xyz b/structures_3d/KXXXUIKPSVVSAW-UHFFFAOYSA-K.xyz new file mode 100644 index 0000000000000000000000000000000000000000..57a4c9d4ad175d6a725d365c38a765f64679c556 --- /dev/null +++ b/structures_3d/KXXXUIKPSVVSAW-UHFFFAOYSA-K.xyz @@ -0,0 +1,38 @@ +36 + +C 0.380181 2.719954 -0.148283 +C -0.975660 2.420952 -0.224101 +C -1.459555 1.101945 -0.171402 +C -0.499103 0.047885 -0.060990 +C -0.939312 -1.307189 -0.026604 +C -2.339305 -1.578432 -0.093622 +C -3.278856 -0.544871 -0.191771 +C -2.844327 0.781714 -0.230950 +S -4.115746 2.098810 -0.347061 +O -5.396414 1.397039 -0.348696 +O -3.874072 2.902989 0.851375 +O -3.792080 2.763703 -1.609414 +S -2.980009 -3.296176 -0.049129 +O -4.432917 -3.157917 -0.135611 +O -2.370292 -3.911668 -1.226478 +O -2.506137 -3.796776 1.239941 +C 0.055530 -2.300734 0.072630 +C 1.420417 -1.998959 0.138906 +C 1.892339 -0.677243 0.116132 +C 3.271694 -0.315547 0.185635 +C 3.670174 1.022507 0.177996 +C 2.711302 2.014868 0.106408 +C 1.339648 1.712035 -0.004007 +C 0.911598 0.355463 0.016594 +O 3.177535 3.304699 0.187602 +S 4.606861 -1.558227 0.315156 +O 4.455074 -2.344377 -0.905538 +O 4.302924 -2.246685 1.566348 +O 5.835729 -0.762051 0.360285 +H 0.656419 3.766233 -0.229250 +H -1.659945 3.260468 -0.333107 +H -4.340788 -0.773104 -0.237442 +H -0.215729 -3.355357 0.100616 +H 2.111833 -2.837084 0.212626 +H 4.719790 1.288839 0.250877 +H 2.501200 3.802293 0.674330 diff --git a/structures_3d/KYCQOKLOSUBEJK-UHFFFAOYSA-M.pdb b/structures_3d/KYCQOKLOSUBEJK-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..93a4da802285645710be6ef2143350199915995b --- /dev/null +++ b/structures_3d/KYCQOKLOSUBEJK-UHFFFAOYSA-M.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 -3.802 0.343 0.141 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.931 -0.866 -0.162 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.470 -0.682 0.246 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.752 0.405 -0.548 1.00 0.00 C +HETATM 5 N1 UNL 1 0.671 0.455 -0.196 1.00 0.00 N1+ +HETATM 6 C5 UNL 1 1.630 -0.263 -0.800 1.00 0.00 C +HETATM 7 N2 UNL 1 2.797 0.043 -0.214 1.00 0.00 N +HETATM 8 C6 UNL 1 4.088 -0.526 -0.580 1.00 0.00 C +HETATM 9 C7 UNL 1 2.580 0.976 0.786 1.00 0.00 C +HETATM 10 C8 UNL 1 1.239 1.237 0.798 1.00 0.00 C +HETATM 11 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 12 H1 UNL 1 -3.510 1.208 -0.462 1.00 0.00 H +HETATM 13 H2 UNL 1 -4.849 0.119 -0.086 1.00 0.00 H +HETATM 14 H3 UNL 1 -3.736 0.620 1.198 1.00 0.00 H +HETATM 15 H4 UNL 1 -2.993 -1.102 -1.231 1.00 0.00 H +HETATM 16 H5 UNL 1 -3.336 -1.731 0.377 1.00 0.00 H +HETATM 17 H6 UNL 1 -1.407 -0.457 1.318 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.944 -1.634 0.103 1.00 0.00 H +HETATM 19 H8 UNL 1 -1.183 1.393 -0.354 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.827 0.214 -1.624 1.00 0.00 H +HETATM 21 H10 UNL 1 1.486 -0.965 -1.614 1.00 0.00 H +HETATM 22 H11 UNL 1 4.496 -1.065 0.279 1.00 0.00 H +HETATM 23 H12 UNL 1 4.765 0.282 -0.870 1.00 0.00 H +HETATM 24 H13 UNL 1 3.966 -1.216 -1.418 1.00 0.00 H +HETATM 25 H14 UNL 1 3.415 1.334 1.363 1.00 0.00 H +HETATM 26 H15 UNL 1 0.608 1.879 1.388 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 15 16 +CONECT 3 4 17 18 +CONECT 4 5 19 20 +CONECT 5 6 6 10 +CONECT 6 7 21 +CONECT 7 8 9 +CONECT 8 22 23 24 +CONECT 9 10 10 25 +CONECT 10 26 +END diff --git a/structures_3d/KYCQOKLOSUBEJK-UHFFFAOYSA-M.sdf b/structures_3d/KYCQOKLOSUBEJK-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d219f4077c8f101289603c994a43a34ffa1bff31 --- /dev/null +++ b/structures_3d/KYCQOKLOSUBEJK-UHFFFAOYSA-M.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 25 0 0 0 0 0 0 0 0999 V2000 + -3.8016 0.3432 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9311 -0.8665 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4697 -0.6817 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7518 0.4051 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6710 0.4547 -0.1957 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6301 -0.2632 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7968 0.0428 -0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0877 -0.5257 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5797 0.9761 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2387 1.2367 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5104 1.2082 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8487 0.1186 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7362 0.6195 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9930 -1.1018 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3362 -1.7313 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4074 -0.4574 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9444 -1.6341 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1833 1.3929 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8268 0.2142 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4856 -0.9645 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4959 -1.0652 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7649 0.2819 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9664 -1.2163 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4153 1.3342 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6083 1.8794 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 10 5 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 4 20 1 0 + 6 21 1 0 + 8 22 1 0 + 8 23 1 0 + 8 24 1 0 + 9 25 1 0 + 10 26 1 0 +M CHG 2 5 1 11 -1 +M END diff --git a/structures_3d/KYCQOKLOSUBEJK-UHFFFAOYSA-M.xyz b/structures_3d/KYCQOKLOSUBEJK-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6c489ed221b5005ac75b35d2fd44648ace4a0ff8 --- /dev/null +++ b/structures_3d/KYCQOKLOSUBEJK-UHFFFAOYSA-M.xyz @@ -0,0 +1,28 @@ +26 + +C -3.801574 0.343198 0.141057 +C -2.931061 -0.866452 -0.162058 +C -1.469694 -0.681710 0.246430 +C -0.751838 0.405082 -0.547634 +N 0.670981 0.454738 -0.195695 +C 1.630079 -0.263249 -0.800359 +N 2.796818 0.042796 -0.214219 +C 4.087664 -0.525684 -0.579735 +C 2.579661 0.976080 0.786302 +C 1.238727 1.236695 0.798115 +Br 0.000000 0.000000 0.000000 +H -3.510445 1.208194 -0.461962 +H -4.848684 0.118564 -0.086158 +H -3.736194 0.619547 1.198138 +H -2.992957 -1.101778 -1.230907 +H -3.336167 -1.731258 0.376808 +H -1.407394 -0.457449 1.318283 +H -0.944396 -1.634113 0.102511 +H -1.183260 1.392919 -0.353825 +H -0.826757 0.214217 -1.624306 +H 1.485639 -0.964530 -1.614445 +H 4.495899 -1.065151 0.279024 +H 4.764947 0.281949 -0.869948 +H 3.966371 -1.216251 -1.418473 +H 3.415319 1.334223 1.362817 +H 0.608316 1.879422 1.388376 diff --git a/structures_3d/KYPMKDGKAYQCHO-RYUDHWBXSA-N.pdb b/structures_3d/KYPMKDGKAYQCHO-RYUDHWBXSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9d97fd58271d7f1c6d261be399dcf9e4ed5f8d6c --- /dev/null +++ b/structures_3d/KYPMKDGKAYQCHO-RYUDHWBXSA-N.pdb @@ -0,0 +1,61 @@ +HETATM 1 C1 UNL 1 -4.180 2.565 -1.642 1.00 0.00 C +HETATM 2 S1 UNL 1 -5.060 1.114 -1.007 1.00 0.00 S +HETATM 3 C2 UNL 1 -3.646 0.114 -0.422 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.906 0.782 0.739 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.849 -0.130 1.379 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.292 0.573 2.621 1.00 0.00 C +HETATM 7 O1 UNL 1 -1.924 0.925 3.599 1.00 0.00 O +HETATM 8 O2 UNL 1 0.029 0.854 2.549 1.00 0.00 O +HETATM 9 N1 UNL 1 -0.771 -0.446 0.438 1.00 0.00 N +HETATM 10 C6 UNL 1 -0.746 -1.628 -0.271 1.00 0.00 C +HETATM 11 O3 UNL 1 -1.660 -2.450 -0.210 1.00 0.00 O +HETATM 12 C7 UNL 1 0.484 -1.839 -1.187 1.00 0.00 C +HETATM 13 C8 UNL 1 1.745 -2.153 -0.359 1.00 0.00 C +HETATM 14 C9 UNL 1 2.636 -0.945 -0.168 1.00 0.00 C +HETATM 15 C10 UNL 1 2.762 -0.320 1.079 1.00 0.00 C +HETATM 16 C11 UNL 1 3.593 0.795 1.236 1.00 0.00 C +HETATM 17 C12 UNL 1 4.305 1.278 0.141 1.00 0.00 C +HETATM 18 C13 UNL 1 4.203 0.661 -1.102 1.00 0.00 C +HETATM 19 C14 UNL 1 3.372 -0.449 -1.257 1.00 0.00 C +HETATM 20 O4 UNL 1 5.129 2.356 0.242 1.00 0.00 O +HETATM 21 N2 UNL 1 0.195 -2.964 -2.115 1.00 0.00 N +HETATM 22 H1 UNL 1 -4.884 3.198 -2.193 1.00 0.00 H +HETATM 23 H2 UNL 1 -3.378 2.265 -2.322 1.00 0.00 H +HETATM 24 H3 UNL 1 -3.768 3.149 -0.812 1.00 0.00 H +HETATM 25 H4 UNL 1 -4.050 -0.853 -0.102 1.00 0.00 H +HETATM 26 H5 UNL 1 -2.982 -0.067 -1.273 1.00 0.00 H +HETATM 27 H6 UNL 1 -2.420 1.708 0.399 1.00 0.00 H +HETATM 28 H7 UNL 1 -3.631 1.070 1.512 1.00 0.00 H +HETATM 29 H8 UNL 1 -2.303 -1.069 1.722 1.00 0.00 H +HETATM 30 H9 UNL 1 0.203 1.310 3.399 1.00 0.00 H +HETATM 31 H10 UNL 1 0.058 0.143 0.470 1.00 0.00 H +HETATM 32 H11 UNL 1 0.605 -0.935 -1.794 1.00 0.00 H +HETATM 33 H12 UNL 1 2.358 -2.913 -0.862 1.00 0.00 H +HETATM 34 H13 UNL 1 1.480 -2.590 0.613 1.00 0.00 H +HETATM 35 H14 UNL 1 2.213 -0.689 1.944 1.00 0.00 H +HETATM 36 H15 UNL 1 3.679 1.259 2.214 1.00 0.00 H +HETATM 37 H16 UNL 1 4.778 1.032 -1.947 1.00 0.00 H +HETATM 38 H17 UNL 1 3.308 -0.934 -2.231 1.00 0.00 H +HETATM 39 H18 UNL 1 5.061 2.730 1.138 1.00 0.00 H +HETATM 40 H19 UNL 1 -0.666 -2.737 -2.619 1.00 0.00 H +HETATM 41 H20 UNL 1 -0.082 -3.770 -1.541 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 +CONECT 3 4 25 26 +CONECT 4 5 27 28 +CONECT 5 6 9 29 +CONECT 6 7 7 8 +CONECT 8 30 +CONECT 9 10 31 +CONECT 10 11 11 12 +CONECT 12 13 21 32 +CONECT 13 14 33 34 +CONECT 14 15 19 19 +CONECT 15 16 16 35 +CONECT 16 17 36 +CONECT 17 18 18 20 +CONECT 18 19 37 +CONECT 19 38 +CONECT 20 39 +CONECT 21 40 41 +END diff --git a/structures_3d/KYPMKDGKAYQCHO-RYUDHWBXSA-N.sdf b/structures_3d/KYPMKDGKAYQCHO-RYUDHWBXSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2fa6804aa06bf9f6f5428cc1d5fc287e28a33ae0 --- /dev/null +++ b/structures_3d/KYPMKDGKAYQCHO-RYUDHWBXSA-N.sdf @@ -0,0 +1,87 @@ + + RDKit 3D + + 41 41 0 0 0 0 0 0 0 0999 V2000 + -4.1799 2.5648 -1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0604 1.1145 -1.0067 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6456 0.1144 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9058 0.7819 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8494 -0.1304 1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2921 0.5735 2.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9238 0.9251 3.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0291 0.8541 2.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7711 -0.4463 0.4376 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7458 -1.6277 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6603 -2.4500 -0.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4845 -1.8391 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7445 -2.1527 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6362 -0.9454 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7620 -0.3203 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5931 0.7949 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3048 1.2777 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2033 0.6611 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3718 -0.4486 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1291 2.3565 0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1949 -2.9640 -2.1149 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8835 3.1979 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3776 2.2648 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7677 3.1487 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0495 -0.8530 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9820 -0.0668 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4197 1.7079 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6306 1.0695 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3027 -1.0692 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2033 1.3097 3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0578 0.1435 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6046 -0.9354 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3576 -2.9125 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4804 -2.5900 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2129 -0.6894 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6789 1.2588 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7777 1.0316 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3084 -0.9337 -2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0606 2.7296 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6661 -2.7367 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0817 -3.7696 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 17 20 1 0 + 12 21 1 0 + 19 14 2 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 3 25 1 0 + 3 26 1 0 + 4 27 1 0 + 4 28 1 0 + 5 29 1 0 + 8 30 1 0 + 9 31 1 0 + 12 32 1 0 + 13 33 1 0 + 13 34 1 0 + 15 35 1 0 + 16 36 1 0 + 18 37 1 0 + 19 38 1 0 + 20 39 1 0 + 21 40 1 0 + 21 41 1 0 +M END diff --git a/structures_3d/KYPMKDGKAYQCHO-RYUDHWBXSA-N.xyz b/structures_3d/KYPMKDGKAYQCHO-RYUDHWBXSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..de8f9a4ef8d12e6d814b87607c7d085180f886ab --- /dev/null +++ b/structures_3d/KYPMKDGKAYQCHO-RYUDHWBXSA-N.xyz @@ -0,0 +1,43 @@ +41 + +C -4.179868 2.564755 -1.641641 +S -5.060351 1.114479 -1.006693 +C -3.645565 0.114442 -0.422205 +C -2.905840 0.781946 0.739310 +C -1.849410 -0.130376 1.378944 +C -1.292091 0.573455 2.621190 +O -1.923763 0.925097 3.599328 +O 0.029057 0.854060 2.548923 +N -0.771125 -0.446346 0.437649 +C -0.745799 -1.627709 -0.270771 +O -1.660317 -2.449959 -0.209740 +C 0.484469 -1.839106 -1.186772 +C 1.744518 -2.152680 -0.359151 +C 2.636218 -0.945360 -0.168338 +C 2.762029 -0.320295 1.079124 +C 3.593067 0.794928 1.235850 +C 4.304816 1.277741 0.141332 +C 4.203290 0.661149 -1.101919 +C 3.371776 -0.448579 -1.256589 +O 5.129060 2.356494 0.242135 +N 0.194890 -2.963958 -2.114855 +H -4.883523 3.197931 -2.193005 +H -3.377597 2.264777 -2.322201 +H -3.767657 3.148660 -0.812055 +H -4.049536 -0.853004 -0.102302 +H -2.982039 -0.066757 -1.272634 +H -2.419744 1.707912 0.399476 +H -3.630648 1.069536 1.512011 +H -2.302731 -1.069228 1.722135 +H 0.203330 1.309701 3.398924 +H 0.057820 0.143478 0.469880 +H 0.604602 -0.935419 -1.793629 +H 2.357620 -2.912543 -0.862363 +H 1.480405 -2.589965 0.612727 +H 2.212909 -0.689352 1.944025 +H 3.678913 1.258794 2.214223 +H 4.777697 1.031617 -1.946845 +H 3.308361 -0.933661 -2.231181 +H 5.060597 2.729626 1.138118 +H -0.666141 -2.736669 -2.619209 +H -0.081699 -3.769610 -1.541206 diff --git a/structures_3d/KZFUMWVJJNDGAU-UHFFFAOYSA-N.pdb b/structures_3d/KZFUMWVJJNDGAU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..32ca502b68e7765b517db9522d76d7a4b7ce5d76 --- /dev/null +++ b/structures_3d/KZFUMWVJJNDGAU-UHFFFAOYSA-N.pdb @@ -0,0 +1,73 @@ +HETATM 1 C1 UNL 1 -6.001 -1.802 0.748 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.576 -0.465 1.336 1.00 0.00 C +HETATM 3 N1 UNL 1 -4.640 0.233 0.444 1.00 0.00 N +HETATM 4 C3 UNL 1 -3.264 0.042 0.516 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.686 -0.959 1.323 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.298 -1.171 1.399 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.433 -0.375 0.661 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.976 0.620 -0.131 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.357 0.830 -0.212 1.00 0.00 C +HETATM 10 O1 UNL 1 -0.144 1.469 -0.885 1.00 0.00 O +HETATM 11 C9 UNL 1 1.245 1.346 -0.865 1.00 0.00 C +HETATM 12 O2 UNL 1 1.945 2.106 -1.526 1.00 0.00 O +HETATM 13 C10 UNL 1 1.811 0.241 -0.043 1.00 0.00 C +HETATM 14 C11 UNL 1 1.007 -0.547 0.691 1.00 0.00 C +HETATM 15 C12 UNL 1 3.217 0.032 0.070 1.00 0.00 C +HETATM 16 N2 UNL 1 3.905 -0.176 1.182 1.00 0.00 N +HETATM 17 C13 UNL 1 5.212 -0.328 0.808 1.00 0.00 C +HETATM 18 C14 UNL 1 5.343 -0.259 -0.572 1.00 0.00 C +HETATM 19 N3 UNL 1 4.053 -0.072 -1.029 1.00 0.00 N +HETATM 20 C15 UNL 1 3.696 -0.080 -2.430 1.00 0.00 C +HETATM 21 C16 UNL 1 6.580 -0.391 -1.218 1.00 0.00 C +HETATM 22 C17 UNL 1 7.704 -0.602 -0.410 1.00 0.00 C +HETATM 23 C18 UNL 1 7.592 -0.678 0.978 1.00 0.00 C +HETATM 24 C19 UNL 1 6.347 -0.543 1.603 1.00 0.00 C +HETATM 25 C20 UNL 1 -5.250 1.157 -0.522 1.00 0.00 C +HETATM 26 C21 UNL 1 -5.354 2.562 0.053 1.00 0.00 C +HETATM 27 H1 UNL 1 -6.739 -2.282 1.400 1.00 0.00 H +HETATM 28 H2 UNL 1 -6.453 -1.677 -0.241 1.00 0.00 H +HETATM 29 H3 UNL 1 -5.154 -2.486 0.639 1.00 0.00 H +HETATM 30 H4 UNL 1 -5.160 -0.594 2.341 1.00 0.00 H +HETATM 31 H5 UNL 1 -6.474 0.149 1.481 1.00 0.00 H +HETATM 32 H6 UNL 1 -3.307 -1.625 1.915 1.00 0.00 H +HETATM 33 H7 UNL 1 -0.919 -1.966 2.037 1.00 0.00 H +HETATM 34 H8 UNL 1 -2.697 1.636 -0.853 1.00 0.00 H +HETATM 35 H9 UNL 1 1.415 -1.328 1.329 1.00 0.00 H +HETATM 36 H10 UNL 1 2.650 -0.367 -2.553 1.00 0.00 H +HETATM 37 H11 UNL 1 3.885 0.914 -2.841 1.00 0.00 H +HETATM 38 H12 UNL 1 4.311 -0.822 -2.949 1.00 0.00 H +HETATM 39 H13 UNL 1 6.676 -0.330 -2.297 1.00 0.00 H +HETATM 40 H14 UNL 1 8.682 -0.708 -0.874 1.00 0.00 H +HETATM 41 H15 UNL 1 8.478 -0.847 1.584 1.00 0.00 H +HETATM 42 H16 UNL 1 6.250 -0.605 2.681 1.00 0.00 H +HETATM 43 H17 UNL 1 -6.261 0.812 -0.775 1.00 0.00 H +HETATM 44 H18 UNL 1 -4.711 1.164 -1.476 1.00 0.00 H +HETATM 45 H19 UNL 1 -5.830 3.230 -0.670 1.00 0.00 H +HETATM 46 H20 UNL 1 -4.371 2.973 0.298 1.00 0.00 H +HETATM 47 H21 UNL 1 -5.953 2.570 0.968 1.00 0.00 H +CONECT 1 2 27 28 29 +CONECT 2 3 30 31 +CONECT 3 4 25 +CONECT 4 5 9 9 +CONECT 5 6 6 32 +CONECT 6 7 33 +CONECT 7 8 8 14 +CONECT 8 9 10 +CONECT 9 34 +CONECT 10 11 +CONECT 11 12 12 13 +CONECT 13 14 14 15 +CONECT 14 35 +CONECT 15 16 16 19 +CONECT 16 17 +CONECT 17 18 24 24 +CONECT 18 19 21 21 +CONECT 19 20 +CONECT 20 36 37 38 +CONECT 21 22 39 +CONECT 22 23 23 40 +CONECT 23 24 41 +CONECT 24 42 +CONECT 25 26 43 44 +CONECT 26 45 46 47 +END diff --git a/structures_3d/KZFUMWVJJNDGAU-UHFFFAOYSA-N.sdf b/structures_3d/KZFUMWVJJNDGAU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5efa878d42ef64c066b04ae424147990f489cace --- /dev/null +++ b/structures_3d/KZFUMWVJJNDGAU-UHFFFAOYSA-N.sdf @@ -0,0 +1,102 @@ + + RDKit 3D + + 47 50 0 0 0 0 0 0 0 0999 V2000 + -6.0013 -1.8023 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5760 -0.4647 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6403 0.2330 0.4443 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2644 0.0418 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6856 -0.9593 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2982 -1.1707 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4328 -0.3750 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9764 0.6200 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3573 0.8299 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1436 1.4686 -0.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2445 1.3457 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9451 2.1061 -1.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8111 0.2408 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0074 -0.5475 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2171 0.0318 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9049 -0.1764 1.1821 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2124 -0.3281 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3435 -0.2585 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0534 -0.0715 -1.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6961 -0.0802 -2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5805 -0.3908 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7039 -0.6021 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5925 -0.6784 0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3472 -0.5425 1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2503 1.1569 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3537 2.5623 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7389 -2.2824 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4529 -1.6765 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1539 -2.4861 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1603 -0.5941 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4743 0.1487 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3065 -1.6251 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9187 -1.9656 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6966 1.6365 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4147 -1.3281 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6502 -0.3669 -2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8854 0.9138 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3113 -0.8219 -2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6757 -0.3305 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6823 -0.7079 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4781 -0.8471 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2500 -0.6045 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2611 0.8118 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7106 1.1637 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8299 3.2305 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3706 2.9727 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9532 2.5703 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 18 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 3 25 1 0 + 25 26 1 0 + 9 4 2 0 + 19 15 1 0 + 14 7 1 0 + 24 17 2 0 + 1 27 1 0 + 1 28 1 0 + 1 29 1 0 + 2 30 1 0 + 2 31 1 0 + 5 32 1 0 + 6 33 1 0 + 9 34 1 0 + 14 35 1 0 + 20 36 1 0 + 20 37 1 0 + 20 38 1 0 + 21 39 1 0 + 22 40 1 0 + 23 41 1 0 + 24 42 1 0 + 25 43 1 0 + 25 44 1 0 + 26 45 1 0 + 26 46 1 0 + 26 47 1 0 +M END diff --git a/structures_3d/KZFUMWVJJNDGAU-UHFFFAOYSA-N.xyz b/structures_3d/KZFUMWVJJNDGAU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7498b738f600ef04c42c640273b524c5bdff7b29 --- /dev/null +++ b/structures_3d/KZFUMWVJJNDGAU-UHFFFAOYSA-N.xyz @@ -0,0 +1,49 @@ +47 + +C -6.001324 -1.802298 0.747687 +C -5.576001 -0.464721 1.335593 +N -4.640315 0.232997 0.444326 +C -3.264351 0.041752 0.516423 +C -2.685620 -0.959331 1.322961 +C -1.298176 -1.170690 1.398695 +C -0.432777 -0.375041 0.661489 +C -0.976390 0.620007 -0.130855 +C -2.357319 0.829946 -0.212482 +O -0.143568 1.468622 -0.885020 +C 1.244527 1.345738 -0.865217 +O 1.945132 2.106055 -1.525943 +C 1.811127 0.240751 -0.042648 +C 1.007378 -0.547468 0.691352 +C 3.217135 0.031812 0.070243 +N 3.904945 -0.176427 1.182092 +C 5.212360 -0.328051 0.808343 +C 5.343483 -0.258521 -0.572311 +N 4.053387 -0.071537 -1.029061 +C 3.696130 -0.080228 -2.429680 +C 6.580499 -0.390765 -1.217835 +C 7.703880 -0.602066 -0.409777 +C 7.592453 -0.678430 0.978359 +C 6.347161 -0.542525 1.603209 +C -5.250328 1.156941 -0.521696 +C -5.353690 2.562281 0.053033 +H -6.738938 -2.282441 1.399506 +H -6.452853 -1.676518 -0.241017 +H -5.153857 -2.486096 0.639348 +H -5.160266 -0.594142 2.341277 +H -6.474306 0.148704 1.481268 +H -3.306504 -1.625081 1.914875 +H -0.918679 -1.965603 2.036872 +H -2.696647 1.636496 -0.852511 +H 1.414681 -1.328082 1.328950 +H 2.650217 -0.366932 -2.553211 +H 3.885442 0.913773 -2.840515 +H 4.311312 -0.821884 -2.948505 +H 6.675674 -0.330486 -2.296849 +H 8.682274 -0.707885 -0.874012 +H 8.478143 -0.847080 1.583953 +H 6.250046 -0.604502 2.680576 +H -6.261137 0.811819 -0.774546 +H -4.710567 1.163663 -1.475829 +H -5.829938 3.230457 -0.670490 +H -4.370603 2.972748 0.298403 +H -5.953231 2.570269 0.968226 diff --git a/structures_3d/KZSNJWFQEVHDMF-BYPYZUCNSA-N.pdb b/structures_3d/KZSNJWFQEVHDMF-BYPYZUCNSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..01b2d6f08c5fc4182bfd36b84d83ba82c1a4e722 --- /dev/null +++ b/structures_3d/KZSNJWFQEVHDMF-BYPYZUCNSA-N.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 -1.598 -1.227 -0.072 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.936 0.116 0.252 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.939 1.009 -0.994 1.00 0.00 C +HETATM 4 C4 UNL 1 0.462 -0.073 0.881 1.00 0.00 C +HETATM 5 C5 UNL 1 1.474 -0.698 -0.095 1.00 0.00 C +HETATM 6 O1 UNL 1 1.509 -1.863 -0.458 1.00 0.00 O +HETATM 7 O2 UNL 1 2.376 0.186 -0.580 1.00 0.00 O +HETATM 8 N1 UNL 1 0.972 1.221 1.408 1.00 0.00 N +HETATM 9 H1 UNL 1 -1.596 -1.886 0.803 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.093 -1.744 -0.894 1.00 0.00 H +HETATM 11 H3 UNL 1 -2.642 -1.077 -0.370 1.00 0.00 H +HETATM 12 H4 UNL 1 -1.573 0.604 1.003 1.00 0.00 H +HETATM 13 H5 UNL 1 -0.548 2.007 -0.774 1.00 0.00 H +HETATM 14 H6 UNL 1 -0.339 0.577 -1.802 1.00 0.00 H +HETATM 15 H7 UNL 1 -1.960 1.136 -1.371 1.00 0.00 H +HETATM 16 H8 UNL 1 0.393 -0.750 1.741 1.00 0.00 H +HETATM 17 H9 UNL 1 2.925 -0.354 -1.187 1.00 0.00 H +HETATM 18 H10 UNL 1 1.267 1.780 0.603 1.00 0.00 H +HETATM 19 H11 UNL 1 1.846 1.036 1.904 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 4 12 +CONECT 3 13 14 15 +CONECT 4 5 8 16 +CONECT 5 6 6 7 +CONECT 7 17 +CONECT 8 18 19 +END diff --git a/structures_3d/KZSNJWFQEVHDMF-BYPYZUCNSA-N.sdf b/structures_3d/KZSNJWFQEVHDMF-BYPYZUCNSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..28e6496344c054069e081c21bb6aa252ebc9e03a --- /dev/null +++ b/structures_3d/KZSNJWFQEVHDMF-BYPYZUCNSA-N.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 19 18 0 0 0 0 0 0 0 0999 V2000 + -1.5984 -1.2272 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9363 0.1161 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9390 1.0088 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4621 -0.0728 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4741 -0.6981 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5087 -1.8627 -0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3760 0.1861 -0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9724 1.2208 1.4084 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5956 -1.8858 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0929 -1.7441 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6418 -1.0774 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5731 0.6044 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5481 2.0069 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3395 0.5767 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9597 1.1362 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3928 -0.7502 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9255 -0.3543 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2666 1.7804 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8461 1.0363 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 7 17 1 0 + 8 18 1 0 + 8 19 1 0 +M END diff --git a/structures_3d/KZSNJWFQEVHDMF-BYPYZUCNSA-N.xyz b/structures_3d/KZSNJWFQEVHDMF-BYPYZUCNSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a4ccdd8265b8a9fdaf2078866273b9aab9498fb7 --- /dev/null +++ b/structures_3d/KZSNJWFQEVHDMF-BYPYZUCNSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C -1.598354 -1.227236 -0.072052 +C -0.936271 0.116059 0.252098 +C -0.938968 1.008812 -0.993670 +C 0.462077 -0.072829 0.881451 +C 1.474055 -0.698117 -0.094737 +O 1.508685 -1.862709 -0.457951 +O 2.376010 0.186102 -0.580359 +N 0.972450 1.220766 1.408353 +H -1.595622 -1.885774 0.802750 +H -1.092854 -1.744119 -0.893589 +H -2.641836 -1.077411 -0.370429 +H -1.573057 0.604438 1.003227 +H -0.548145 2.006875 -0.773593 +H -0.339500 0.576732 -1.801521 +H -1.959717 1.136183 -1.370981 +H 0.392840 -0.750198 1.741074 +H 2.925486 -0.354318 -1.186640 +H 1.266575 1.780434 0.602893 +H 1.846146 1.036310 1.903676 diff --git a/structures_3d/LCQMJKKJBSAPCE-UHFFFAOYSA-N.pdb b/structures_3d/LCQMJKKJBSAPCE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a4d4d5c85936247e464037a96443ec7dacb5bc93 --- /dev/null +++ b/structures_3d/LCQMJKKJBSAPCE-UHFFFAOYSA-N.pdb @@ -0,0 +1,67 @@ +HETATM 1 C1 UNL 1 4.287 2.480 1.638 1.00 0.00 C +HETATM 2 O1 UNL 1 4.543 1.161 2.105 1.00 0.00 O +HETATM 3 C2 UNL 1 4.034 0.122 1.380 1.00 0.00 C +HETATM 4 C3 UNL 1 4.471 -1.138 1.786 1.00 0.00 C +HETATM 5 C4 UNL 1 4.037 -2.288 1.129 1.00 0.00 C +HETATM 6 C5 UNL 1 3.145 -2.184 0.064 1.00 0.00 C +HETATM 7 C6 UNL 1 2.670 -0.929 -0.346 1.00 0.00 C +HETATM 8 C7 UNL 1 3.137 0.225 0.315 1.00 0.00 C +HETATM 9 C8 UNL 1 1.680 -0.816 -1.479 1.00 0.00 C +HETATM 10 N1 UNL 1 0.180 -0.926 -1.111 1.00 0.00 N1+ +HETATM 11 C9 UNL 1 -0.192 0.187 -0.110 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.654 0.329 0.234 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.215 -0.375 1.308 1.00 0.00 C +HETATM 14 C12 UNL 1 -3.572 -0.243 1.606 1.00 0.00 C +HETATM 15 C13 UNL 1 -4.386 0.594 0.840 1.00 0.00 C +HETATM 16 C14 UNL 1 -3.843 1.312 -0.222 1.00 0.00 C +HETATM 17 C15 UNL 1 -2.483 1.179 -0.516 1.00 0.00 C +HETATM 18 O2 UNL 1 -4.518 2.163 -1.051 1.00 0.00 O +HETATM 19 C16 UNL 1 -5.889 2.404 -0.750 1.00 0.00 C +HETATM 20 C17 UNL 1 -0.124 -2.295 -0.522 1.00 0.00 C +HETATM 21 C18 UNL 1 -0.614 -0.773 -2.407 1.00 0.00 C +HETATM 22 H1 UNL 1 4.831 3.176 2.284 1.00 0.00 H +HETATM 23 H2 UNL 1 4.652 2.616 0.615 1.00 0.00 H +HETATM 24 H3 UNL 1 3.221 2.720 1.711 1.00 0.00 H +HETATM 25 H4 UNL 1 5.170 -1.224 2.616 1.00 0.00 H +HETATM 26 H5 UNL 1 4.406 -3.261 1.447 1.00 0.00 H +HETATM 27 H6 UNL 1 2.836 -3.097 -0.442 1.00 0.00 H +HETATM 28 H7 UNL 1 2.793 1.201 -0.014 1.00 0.00 H +HETATM 29 H8 UNL 1 1.884 -1.596 -2.224 1.00 0.00 H +HETATM 30 H9 UNL 1 1.808 0.148 -1.990 1.00 0.00 H +HETATM 31 H10 UNL 1 0.178 1.130 -0.533 1.00 0.00 H +HETATM 32 H11 UNL 1 0.372 0.001 0.811 1.00 0.00 H +HETATM 33 H12 UNL 1 -1.606 -1.024 1.936 1.00 0.00 H +HETATM 34 H13 UNL 1 -4.002 -0.789 2.444 1.00 0.00 H +HETATM 35 H14 UNL 1 -5.437 0.668 1.105 1.00 0.00 H +HETATM 36 H15 UNL 1 -2.079 1.763 -1.341 1.00 0.00 H +HETATM 37 H16 UNL 1 -6.268 3.129 -1.477 1.00 0.00 H +HETATM 38 H17 UNL 1 -6.004 2.840 0.248 1.00 0.00 H +HETATM 39 H18 UNL 1 -6.480 1.488 -0.853 1.00 0.00 H +HETATM 40 H19 UNL 1 0.289 -3.059 -1.188 1.00 0.00 H +HETATM 41 H20 UNL 1 -1.208 -2.421 -0.454 1.00 0.00 H +HETATM 42 H21 UNL 1 0.324 -2.365 0.473 1.00 0.00 H +HETATM 43 H22 UNL 1 -0.251 -1.517 -3.123 1.00 0.00 H +HETATM 44 H23 UNL 1 -1.673 -0.953 -2.206 1.00 0.00 H +HETATM 45 H24 UNL 1 -0.454 0.237 -2.795 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 +CONECT 3 4 8 8 +CONECT 4 5 5 25 +CONECT 5 6 26 +CONECT 6 7 7 27 +CONECT 7 8 9 +CONECT 8 28 +CONECT 9 10 29 30 +CONECT 10 11 20 21 +CONECT 11 12 31 32 +CONECT 12 13 13 17 +CONECT 13 14 33 +CONECT 14 15 15 34 +CONECT 15 16 35 +CONECT 16 17 17 18 +CONECT 17 36 +CONECT 18 19 +CONECT 19 37 38 39 +CONECT 20 40 41 42 +CONECT 21 43 44 45 +END diff --git a/structures_3d/LCQMJKKJBSAPCE-UHFFFAOYSA-N.sdf b/structures_3d/LCQMJKKJBSAPCE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..79ad964a1bea1eb4813cd8b94128418cbc19dd03 --- /dev/null +++ b/structures_3d/LCQMJKKJBSAPCE-UHFFFAOYSA-N.sdf @@ -0,0 +1,97 @@ + + RDKit 3D + + 45 46 0 0 0 0 0 0 0 0999 V2000 + 4.2870 2.4797 1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5427 1.1613 2.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0339 0.1225 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4710 -1.1384 1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0374 -2.2875 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1447 -2.1842 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6701 -0.9287 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1369 0.2252 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6798 -0.8156 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1804 -0.9265 -1.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1921 0.1873 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6542 0.3285 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2149 -0.3752 1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5719 -0.2434 1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3862 0.5940 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8435 1.3118 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4827 1.1791 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5178 2.1634 -1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8890 2.4041 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1236 -2.2951 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6137 -0.7732 -2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8314 3.1757 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6525 2.6158 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2214 2.7199 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1704 -1.2237 2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4063 -3.2606 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8365 -3.0972 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7932 1.2014 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8842 -1.5961 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8080 0.1476 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1775 1.1300 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3719 0.0006 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6060 -1.0235 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0017 -0.7892 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4369 0.6677 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0793 1.7634 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2680 3.1289 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0037 2.8402 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4798 1.4881 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2892 -3.0588 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2078 -2.4212 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3238 -2.3650 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2508 -1.5169 -3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6731 -0.9527 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4537 0.2368 -2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 10 20 1 0 + 10 21 1 0 + 8 3 2 0 + 17 12 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 4 25 1 0 + 5 26 1 0 + 6 27 1 0 + 8 28 1 0 + 9 29 1 0 + 9 30 1 0 + 11 31 1 0 + 11 32 1 0 + 13 33 1 0 + 14 34 1 0 + 15 35 1 0 + 17 36 1 0 + 19 37 1 0 + 19 38 1 0 + 19 39 1 0 + 20 40 1 0 + 20 41 1 0 + 20 42 1 0 + 21 43 1 0 + 21 44 1 0 + 21 45 1 0 +M CHG 1 10 1 +M END diff --git a/structures_3d/LCQMJKKJBSAPCE-UHFFFAOYSA-N.xyz b/structures_3d/LCQMJKKJBSAPCE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..285980159a8b5a9e9817bb8734083569cdd7aaa4 --- /dev/null +++ b/structures_3d/LCQMJKKJBSAPCE-UHFFFAOYSA-N.xyz @@ -0,0 +1,47 @@ +45 + +C 4.287030 2.479749 1.638425 +O 4.542720 1.161315 2.105110 +C 4.033913 0.122474 1.379716 +C 4.470974 -1.138353 1.786433 +C 4.037408 -2.287528 1.128705 +C 3.144744 -2.184187 0.064005 +C 2.670119 -0.928719 -0.345818 +C 3.136918 0.225159 0.314556 +C 1.679840 -0.815636 -1.479113 +N 0.180352 -0.926468 -1.111328 +C -0.192067 0.187276 -0.109780 +C -1.654223 0.328536 0.234160 +C -2.214878 -0.375156 1.308457 +C -3.571880 -0.243413 1.606118 +C -4.386193 0.593958 0.840060 +C -3.843462 1.311828 -0.222466 +C -2.482715 1.179051 -0.515678 +O -4.517831 2.163377 -1.051245 +C -5.888998 2.404148 -0.750161 +C -0.123602 -2.295103 -0.522012 +C -0.613731 -0.773204 -2.406958 +H 4.831436 3.175681 2.283788 +H 4.652480 2.615782 0.615134 +H 3.221370 2.719852 1.711380 +H 5.170379 -1.223738 2.616494 +H 4.406303 -3.260570 1.447096 +H 2.836493 -3.097226 -0.441749 +H 2.793230 1.201369 -0.014107 +H 1.884234 -1.596116 -2.223905 +H 1.808047 0.147566 -1.990321 +H 0.177507 1.129968 -0.533375 +H 0.371888 0.000553 0.811439 +H -1.605950 -1.023518 1.936040 +H -4.001742 -0.789213 2.444441 +H -5.436862 0.667724 1.104613 +H -2.079350 1.763424 -1.341117 +H -6.268021 3.128919 -1.477039 +H -6.003698 2.840195 0.247749 +H -6.479806 1.488055 -0.852709 +H 0.289226 -3.058844 -1.188063 +H -1.207763 -2.421178 -0.453727 +H 0.323750 -2.365018 0.472778 +H -0.250764 -1.516891 -3.123482 +H -1.673138 -0.952688 -2.206300 +H -0.453686 0.236809 -2.795384 diff --git a/structures_3d/LDAIZIQTIUTYFZ-UHFFFAOYSA-N.pdb b/structures_3d/LDAIZIQTIUTYFZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..67628cc2fdf9eb21c9951c984d2a7abcba995307 --- /dev/null +++ b/structures_3d/LDAIZIQTIUTYFZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,93 @@ +HETATM 1 C1 UNL 1 11.268 0.790 -0.609 1.00 0.00 C +HETATM 2 C2 UNL 1 11.794 1.417 0.668 1.00 0.00 C +HETATM 3 O1 UNL 1 9.831 0.730 -0.575 1.00 0.00 O +HETATM 4 C3 UNL 1 9.304 -0.366 0.018 1.00 0.00 C +HETATM 5 O2 UNL 1 9.915 -1.292 0.522 1.00 0.00 O +HETATM 6 C4 UNL 1 7.816 -0.310 -0.012 1.00 0.00 C +HETATM 7 C5 UNL 1 7.107 0.759 -0.580 1.00 0.00 C +HETATM 8 C6 UNL 1 5.705 0.761 -0.581 1.00 0.00 C +HETATM 9 C7 UNL 1 5.009 -0.311 -0.008 1.00 0.00 C +HETATM 10 C8 UNL 1 5.704 -1.383 0.562 1.00 0.00 C +HETATM 11 C9 UNL 1 7.104 -1.378 0.556 1.00 0.00 C +HETATM 12 N1 UNL 1 3.556 -0.311 -0.005 1.00 0.00 N1+ +HETATM 13 C10 UNL 1 2.868 0.165 -1.072 1.00 0.00 C +HETATM 14 C11 UNL 1 1.470 0.170 -1.087 1.00 0.00 C +HETATM 15 C12 UNL 1 0.740 -0.320 0.000 1.00 0.00 C +HETATM 16 C13 UNL 1 1.477 -0.804 1.085 1.00 0.00 C +HETATM 17 C14 UNL 1 2.874 -0.790 1.065 1.00 0.00 C +HETATM 18 C15 UNL 1 -0.737 -0.329 0.002 1.00 0.00 C +HETATM 19 C16 UNL 1 -1.478 0.821 -0.285 1.00 0.00 C +HETATM 20 C17 UNL 1 -2.876 0.794 -0.276 1.00 0.00 C +HETATM 21 N2 UNL 1 -3.553 -0.348 0.004 1.00 0.00 N1+ +HETATM 22 C18 UNL 1 -2.860 -1.480 0.284 1.00 0.00 C +HETATM 23 C19 UNL 1 -1.462 -1.489 0.289 1.00 0.00 C +HETATM 24 C20 UNL 1 -5.006 -0.359 0.004 1.00 0.00 C +HETATM 25 C21 UNL 1 -5.712 0.744 0.500 1.00 0.00 C +HETATM 26 C22 UNL 1 -7.114 0.728 0.501 1.00 0.00 C +HETATM 27 C23 UNL 1 -7.813 -0.381 0.004 1.00 0.00 C +HETATM 28 C24 UNL 1 -7.091 -1.478 -0.492 1.00 0.00 C +HETATM 29 C25 UNL 1 -5.691 -1.472 -0.494 1.00 0.00 C +HETATM 30 C26 UNL 1 -9.300 -0.453 -0.020 1.00 0.00 C +HETATM 31 O3 UNL 1 -9.903 -1.426 -0.440 1.00 0.00 O +HETATM 32 O4 UNL 1 -9.838 0.687 0.471 1.00 0.00 O +HETATM 33 C27 UNL 1 -11.275 0.737 0.500 1.00 0.00 C +HETATM 34 C28 UNL 1 -11.806 1.244 -0.827 1.00 0.00 C +HETATM 35 H1 UNL 1 11.541 1.413 -1.467 1.00 0.00 H +HETATM 36 H2 UNL 1 11.703 -0.202 -0.779 1.00 0.00 H +HETATM 37 H3 UNL 1 11.347 2.404 0.824 1.00 0.00 H +HETATM 38 H4 UNL 1 11.535 0.808 1.540 1.00 0.00 H +HETATM 39 H5 UNL 1 12.882 1.524 0.628 1.00 0.00 H +HETATM 40 H6 UNL 1 7.640 1.603 -1.018 1.00 0.00 H +HETATM 41 H7 UNL 1 5.202 1.628 -0.999 1.00 0.00 H +HETATM 42 H8 UNL 1 5.204 -2.251 0.982 1.00 0.00 H +HETATM 43 H9 UNL 1 7.648 -2.218 0.992 1.00 0.00 H +HETATM 44 H10 UNL 1 3.429 0.507 -1.938 1.00 0.00 H +HETATM 45 H11 UNL 1 0.963 0.543 -1.977 1.00 0.00 H +HETATM 46 H12 UNL 1 0.975 -1.182 1.976 1.00 0.00 H +HETATM 47 H13 UNL 1 3.441 -1.130 1.930 1.00 0.00 H +HETATM 48 H14 UNL 1 -0.981 1.763 -0.515 1.00 0.00 H +HETATM 49 H15 UNL 1 -3.446 1.684 -0.532 1.00 0.00 H +HETATM 50 H16 UNL 1 -3.418 -2.378 0.540 1.00 0.00 H +HETATM 51 H17 UNL 1 -0.952 -2.424 0.518 1.00 0.00 H +HETATM 52 H18 UNL 1 -5.217 1.611 0.929 1.00 0.00 H +HETATM 53 H19 UNL 1 -7.655 1.587 0.900 1.00 0.00 H +HETATM 54 H20 UNL 1 -7.627 -2.343 -0.889 1.00 0.00 H +HETATM 55 H21 UNL 1 -5.183 -2.331 -0.923 1.00 0.00 H +HETATM 56 H22 UNL 1 -11.554 1.432 1.299 1.00 0.00 H +HETATM 57 H23 UNL 1 -11.701 -0.240 0.757 1.00 0.00 H +HETATM 58 H24 UNL 1 -12.895 1.344 -0.796 1.00 0.00 H +HETATM 59 H25 UNL 1 -11.540 0.563 -1.642 1.00 0.00 H +HETATM 60 H26 UNL 1 -11.368 2.217 -1.070 1.00 0.00 H +CONECT 1 2 3 35 36 +CONECT 2 37 38 39 +CONECT 3 4 +CONECT 4 5 5 6 +CONECT 6 7 11 11 +CONECT 7 8 8 40 +CONECT 8 9 41 +CONECT 9 10 10 12 +CONECT 10 11 42 +CONECT 11 43 +CONECT 12 13 13 17 +CONECT 13 14 44 +CONECT 14 15 15 45 +CONECT 15 16 18 +CONECT 16 17 17 46 +CONECT 17 47 +CONECT 18 19 19 23 +CONECT 19 20 48 +CONECT 20 21 21 49 +CONECT 21 22 24 +CONECT 22 23 23 50 +CONECT 23 51 +CONECT 24 25 29 29 +CONECT 25 26 26 52 +CONECT 26 27 53 +CONECT 27 28 28 30 +CONECT 28 29 54 +CONECT 29 55 +CONECT 30 31 31 32 +CONECT 32 33 +CONECT 33 34 56 57 +CONECT 34 58 59 60 +END diff --git a/structures_3d/LDAIZIQTIUTYFZ-UHFFFAOYSA-N.sdf b/structures_3d/LDAIZIQTIUTYFZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fde9194f7314ccdda8af383fe7a95f2e796ac3eb --- /dev/null +++ b/structures_3d/LDAIZIQTIUTYFZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,129 @@ + + RDKit 3D + + 60 63 0 0 0 0 0 0 0 0999 V2000 + 11.2679 0.7899 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7941 1.4171 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8313 0.7301 -0.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3042 -0.3656 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9152 -1.2918 0.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8157 -0.3100 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1068 0.7586 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7052 0.7609 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0089 -0.3107 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7043 -1.3825 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1039 -1.3777 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5556 -0.3110 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8676 0.1653 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4697 0.1700 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7399 -0.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4766 -0.8043 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8740 -0.7904 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7371 -0.3290 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4782 0.8211 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8759 0.7938 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5527 -0.3476 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8601 -1.4798 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4624 -1.4887 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0059 -0.3586 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7122 0.7439 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1137 0.7283 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8125 -0.3815 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0908 -1.4779 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6911 -1.4723 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3005 -0.4530 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9028 -1.4262 -0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8377 0.6871 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2747 0.7368 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8060 1.2435 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5409 1.4133 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7028 -0.2018 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3468 2.4043 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5349 0.8084 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8818 1.5243 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6399 1.6027 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2019 1.6281 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2040 -2.2506 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6476 -2.2183 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4292 0.5072 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9629 0.5431 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9755 -1.1820 1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4405 -1.1295 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9807 1.7631 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4463 1.6836 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4178 -2.3775 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9523 -2.4244 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2165 1.6106 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6545 1.5868 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6266 -2.3426 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1830 -2.3312 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5536 1.4315 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7009 -0.2398 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.8946 1.3435 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5403 0.5627 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3681 2.2173 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 15 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 21 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 27 30 1 0 + 30 31 2 0 + 30 32 1 0 + 32 33 1 0 + 33 34 1 0 + 11 6 2 0 + 17 12 1 0 + 23 18 1 0 + 29 24 2 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 2 38 1 0 + 2 39 1 0 + 7 40 1 0 + 8 41 1 0 + 10 42 1 0 + 11 43 1 0 + 13 44 1 0 + 14 45 1 0 + 16 46 1 0 + 17 47 1 0 + 19 48 1 0 + 20 49 1 0 + 22 50 1 0 + 23 51 1 0 + 25 52 1 0 + 26 53 1 0 + 28 54 1 0 + 29 55 1 0 + 33 56 1 0 + 33 57 1 0 + 34 58 1 0 + 34 59 1 0 + 34 60 1 0 +M CHG 2 12 1 21 1 +M END diff --git a/structures_3d/LDAIZIQTIUTYFZ-UHFFFAOYSA-N.xyz b/structures_3d/LDAIZIQTIUTYFZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7c96bf37b2ebb7de2eb97e96f734c2db4c30ff54 --- /dev/null +++ b/structures_3d/LDAIZIQTIUTYFZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,62 @@ +60 + +C 11.267852 0.789870 -0.609332 +C 11.794118 1.417125 0.667748 +O 9.831276 0.730062 -0.575216 +C 9.304243 -0.365577 0.017821 +O 9.915242 -1.291757 0.522410 +C 7.815744 -0.310024 -0.012304 +C 7.106821 0.758643 -0.579528 +C 5.705199 0.760851 -0.580826 +C 5.008920 -0.310713 -0.008156 +C 5.704320 -1.382526 0.561733 +C 7.103935 -1.377663 0.555829 +N 3.555607 -0.311038 -0.004765 +C 2.867595 0.165290 -1.072106 +C 1.469721 0.169972 -1.086707 +C 0.739924 -0.320367 0.000005 +C 1.476553 -0.804324 1.084861 +C 2.874006 -0.790447 1.065496 +C -0.737106 -0.328982 0.001628 +C -1.478219 0.821111 -0.284573 +C -2.875886 0.793786 -0.276019 +N -3.552722 -0.347597 0.004460 +C -2.860063 -1.479844 0.283771 +C -1.462423 -1.488705 0.289472 +C -5.005920 -0.358586 0.003695 +C -5.712176 0.743898 0.500455 +C -7.113667 0.728297 0.500708 +C -7.812544 -0.381497 0.004428 +C -7.090775 -1.477898 -0.491884 +C -5.691147 -1.472265 -0.493534 +C -9.300474 -0.453033 -0.020207 +O -9.902809 -1.426177 -0.439553 +O -9.837681 0.687107 0.471073 +C -11.274730 0.736809 0.500395 +C -11.805997 1.243541 -0.827070 +H 11.540880 1.413346 -1.466894 +H 11.702758 -0.201842 -0.778718 +H 11.346834 2.404286 0.824096 +H 11.534936 0.808410 1.539803 +H 12.881752 1.524335 0.627679 +H 7.639934 1.602669 -1.017738 +H 5.201862 1.628102 -0.999263 +H 5.204049 -2.250641 0.981753 +H 7.647567 -2.218283 0.991900 +H 3.429195 0.507159 -1.938306 +H 0.962943 0.543134 -1.976578 +H 0.975455 -1.182010 1.976053 +H 3.440543 -1.129508 1.929710 +H -0.980741 1.763130 -0.514555 +H -3.446294 1.683558 -0.531698 +H -3.417850 -2.377533 0.540400 +H -0.952347 -2.424390 0.518045 +H -5.216547 1.610579 0.929224 +H -7.654527 1.586758 0.899658 +H -7.626622 -2.342611 -0.888766 +H -5.183010 -2.331205 -0.922949 +H -11.553622 1.431514 1.299365 +H -11.700900 -0.239756 0.757381 +H -12.894629 1.343504 -0.796461 +H -11.540298 0.562671 -1.641923 +H -11.368059 2.217279 -1.070011 diff --git a/structures_3d/LDCYZAJDBXYCGN-VIFPVBQESA-N.pdb b/structures_3d/LDCYZAJDBXYCGN-VIFPVBQESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..256200c11356097f8c1ad4e382209af77153dd26 --- /dev/null +++ b/structures_3d/LDCYZAJDBXYCGN-VIFPVBQESA-N.pdb @@ -0,0 +1,44 @@ +HETATM 1 C1 UNL 1 -3.714 0.392 -0.167 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.274 -0.815 -0.721 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.932 -1.168 -0.530 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.033 -0.371 0.181 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.500 0.841 0.730 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.835 1.200 0.544 1.00 0.00 C +HETATM 7 O1 UNL 1 -3.250 2.382 1.090 1.00 0.00 O +HETATM 8 C7 UNL 1 0.235 -1.037 0.169 1.00 0.00 C +HETATM 9 C8 UNL 1 0.063 -2.211 -0.540 1.00 0.00 C +HETATM 10 N1 UNL 1 -1.240 -2.279 -0.952 1.00 0.00 N +HETATM 11 C9 UNL 1 1.511 -0.567 0.808 1.00 0.00 C +HETATM 12 C10 UNL 1 2.399 0.248 -0.147 1.00 0.00 C +HETATM 13 C11 UNL 1 3.810 0.395 0.434 1.00 0.00 C +HETATM 14 O2 UNL 1 4.310 -0.244 1.346 1.00 0.00 O +HETATM 15 O3 UNL 1 4.553 1.315 -0.229 1.00 0.00 O +HETATM 16 N2 UNL 1 1.831 1.592 -0.419 1.00 0.00 N +HETATM 17 H1 UNL 1 -4.752 0.681 -0.305 1.00 0.00 H +HETATM 18 H2 UNL 1 -3.954 -1.453 -1.276 1.00 0.00 H +HETATM 19 H3 UNL 1 -0.833 1.491 1.288 1.00 0.00 H +HETATM 20 H4 UNL 1 -4.195 2.496 0.900 1.00 0.00 H +HETATM 21 H5 UNL 1 0.757 -3.006 -0.779 1.00 0.00 H +HETATM 22 H6 UNL 1 -1.644 -3.037 -1.485 1.00 0.00 H +HETATM 23 H7 UNL 1 1.287 0.016 1.711 1.00 0.00 H +HETATM 24 H8 UNL 1 2.057 -1.453 1.160 1.00 0.00 H +HETATM 25 H9 UNL 1 2.510 -0.285 -1.100 1.00 0.00 H +HETATM 26 H10 UNL 1 5.403 1.316 0.258 1.00 0.00 H +HETATM 27 H11 UNL 1 2.475 2.083 -1.042 1.00 0.00 H +HETATM 28 H12 UNL 1 0.954 1.477 -0.928 1.00 0.00 H +CONECT 1 2 6 6 17 +CONECT 2 3 3 18 +CONECT 3 4 10 +CONECT 4 5 5 8 +CONECT 5 6 19 +CONECT 6 7 +CONECT 7 20 +CONECT 8 9 9 11 +CONECT 9 10 21 +CONECT 10 22 +CONECT 11 12 23 24 +CONECT 12 13 16 25 +CONECT 13 14 14 15 +CONECT 15 26 +CONECT 16 27 28 +END diff --git a/structures_3d/LDCYZAJDBXYCGN-VIFPVBQESA-N.sdf b/structures_3d/LDCYZAJDBXYCGN-VIFPVBQESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9a5139e9e765959caecc03b9a231b40399a4f22c --- /dev/null +++ b/structures_3d/LDCYZAJDBXYCGN-VIFPVBQESA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + -3.7141 0.3915 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2741 -0.8152 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9317 -1.1679 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0333 -0.3708 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5002 0.8411 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8354 1.2003 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2498 2.3819 1.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2351 -1.0370 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0631 -2.2108 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2402 -2.2791 -0.9518 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5113 -0.5670 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3994 0.2481 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8099 0.3946 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3097 -0.2436 1.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5532 1.3147 -0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8314 1.5917 -0.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7516 0.6813 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9543 -1.4529 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8333 1.4911 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1948 2.4961 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7569 -3.0060 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6438 -3.0365 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2866 0.0163 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0572 -1.4527 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5103 -0.2851 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4033 1.3157 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4747 2.0832 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9544 1.4771 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 4 8 1 0 + 8 9 2 0 + 9 10 1 0 + 8 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 12 16 1 0 + 6 1 2 0 + 10 3 1 0 + 1 17 1 0 + 2 18 1 0 + 5 19 1 0 + 7 20 1 0 + 9 21 1 0 + 10 22 1 0 + 11 23 1 0 + 11 24 1 0 + 12 25 1 0 + 15 26 1 0 + 16 27 1 0 + 16 28 1 0 +M END diff --git a/structures_3d/LDCYZAJDBXYCGN-VIFPVBQESA-N.xyz b/structures_3d/LDCYZAJDBXYCGN-VIFPVBQESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..843c5359857d95ea5efe690cc7cc5fb422aa4171 --- /dev/null +++ b/structures_3d/LDCYZAJDBXYCGN-VIFPVBQESA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -3.714067 0.391530 -0.167462 +C -3.274063 -0.815192 -0.720698 +C -1.931691 -1.167889 -0.530351 +C -1.033276 -0.370796 0.180850 +C -1.500219 0.841141 0.729596 +C -2.835408 1.200292 0.544296 +O -3.249753 2.381948 1.089867 +C 0.235052 -1.037043 0.169106 +C 0.063061 -2.210840 -0.539897 +N -1.240167 -2.279056 -0.951835 +C 1.511277 -0.567042 0.807860 +C 2.399443 0.248066 -0.147155 +C 3.809927 0.394619 0.433870 +O 4.309657 -0.243633 1.346357 +O 4.553224 1.314719 -0.228732 +N 1.831364 1.591668 -0.419034 +H -4.751552 0.681330 -0.304533 +H -3.954276 -1.452859 -1.275759 +H -0.833271 1.491135 1.288240 +H -4.194797 2.496114 0.900360 +H 0.756894 -3.006036 -0.779026 +H -1.643805 -3.036549 -1.485042 +H 1.286583 0.016283 1.710506 +H 2.057150 -1.452711 1.160299 +H 2.510288 -0.285107 -1.099798 +H 5.403286 1.315656 0.258187 +H 2.474745 2.083152 -1.041842 +H 0.954395 1.477101 -0.928231 diff --git a/structures_3d/LDWBQGACJJOIKA-UHFFFAOYSA-N.pdb b/structures_3d/LDWBQGACJJOIKA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bf93dfd0cdd1d86af7578fff8abaed8b9332957d --- /dev/null +++ b/structures_3d/LDWBQGACJJOIKA-UHFFFAOYSA-N.pdb @@ -0,0 +1,119 @@ +HETATM 1 N1 UNL 1 6.730 -4.338 -0.156 1.00 0.00 N +HETATM 2 C1 UNL 1 6.872 -3.079 0.569 1.00 0.00 C +HETATM 3 C2 UNL 1 5.517 -2.384 0.691 1.00 0.00 C +HETATM 4 C3 UNL 1 5.576 -1.081 1.497 1.00 0.00 C +HETATM 5 C4 UNL 1 6.416 0.010 0.817 1.00 0.00 C +HETATM 6 C5 UNL 1 6.307 1.400 1.464 1.00 0.00 C +HETATM 7 C6 UNL 1 4.858 1.951 1.477 1.00 0.00 C +HETATM 8 O1 UNL 1 4.281 2.276 2.515 1.00 0.00 O +HETATM 9 N2 UNL 1 4.270 2.077 0.242 1.00 0.00 N +HETATM 10 C7 UNL 1 2.843 2.360 0.124 1.00 0.00 C +HETATM 11 C8 UNL 1 2.083 1.039 0.334 1.00 0.00 C +HETATM 12 O2 UNL 1 2.394 0.014 -0.274 1.00 0.00 O +HETATM 13 N3 UNL 1 1.027 1.107 1.218 1.00 0.00 N +HETATM 14 C9 UNL 1 0.042 0.023 1.255 1.00 0.00 C +HETATM 15 C10 UNL 1 -1.032 0.320 0.184 1.00 0.00 C +HETATM 16 O3 UNL 1 -1.055 1.369 -0.462 1.00 0.00 O +HETATM 17 N4 UNL 1 -1.949 -0.692 0.004 1.00 0.00 N +HETATM 18 C11 UNL 1 -3.071 -0.531 -0.911 1.00 0.00 C +HETATM 19 C12 UNL 1 -4.186 0.256 -0.190 1.00 0.00 C +HETATM 20 O4 UNL 1 -4.414 0.159 1.015 1.00 0.00 O +HETATM 21 N5 UNL 1 -4.930 1.070 -1.005 1.00 0.00 N +HETATM 22 C13 UNL 1 -6.080 1.862 -0.547 1.00 0.00 C +HETATM 23 C14 UNL 1 -6.775 2.507 -1.747 1.00 0.00 C +HETATM 24 O5 UNL 1 -7.751 3.237 -1.723 1.00 0.00 O +HETATM 25 O6 UNL 1 -6.196 2.200 -2.935 1.00 0.00 O +HETATM 26 C15 UNL 1 -5.681 2.956 0.453 1.00 0.00 C +HETATM 27 O7 UNL 1 -5.575 2.449 1.784 1.00 0.00 O +HETATM 28 C16 UNL 1 -3.575 -1.908 -1.361 1.00 0.00 C +HETATM 29 C17 UNL 1 -4.531 -1.840 -2.556 1.00 0.00 C +HETATM 30 C18 UNL 1 -4.800 -3.196 -3.224 1.00 0.00 C +HETATM 31 C19 UNL 1 -5.654 -4.170 -2.411 1.00 0.00 C +HETATM 32 N6 UNL 1 -4.935 -4.736 -1.278 1.00 0.00 N +HETATM 33 C20 UNL 1 -0.569 -0.171 2.658 1.00 0.00 C +HETATM 34 O8 UNL 1 -1.366 -1.363 2.678 1.00 0.00 O +HETATM 35 C21 UNL 1 -1.416 1.001 3.143 1.00 0.00 C +HETATM 36 C22 UNL 1 2.491 2.869 -1.289 1.00 0.00 C +HETATM 37 O9 UNL 1 3.134 2.068 -2.295 1.00 0.00 O +HETATM 38 C23 UNL 1 2.944 4.309 -1.497 1.00 0.00 C +HETATM 39 N7 UNL 1 6.845 1.382 2.842 1.00 0.00 N +HETATM 40 H1 UNL 1 7.627 -4.823 -0.169 1.00 0.00 H +HETATM 41 H2 UNL 1 6.082 -4.948 0.341 1.00 0.00 H +HETATM 42 H3 UNL 1 7.288 -3.277 1.563 1.00 0.00 H +HETATM 43 H4 UNL 1 7.581 -2.448 0.024 1.00 0.00 H +HETATM 44 H5 UNL 1 5.111 -2.176 -0.307 1.00 0.00 H +HETATM 45 H6 UNL 1 4.804 -3.057 1.185 1.00 0.00 H +HETATM 46 H7 UNL 1 4.547 -0.727 1.632 1.00 0.00 H +HETATM 47 H8 UNL 1 5.971 -1.293 2.498 1.00 0.00 H +HETATM 48 H9 UNL 1 7.471 -0.291 0.820 1.00 0.00 H +HETATM 49 H10 UNL 1 6.127 0.075 -0.238 1.00 0.00 H +HETATM 50 H11 UNL 1 6.913 2.107 0.885 1.00 0.00 H +HETATM 51 H12 UNL 1 4.679 1.602 -0.553 1.00 0.00 H +HETATM 52 H13 UNL 1 2.544 3.083 0.891 1.00 0.00 H +HETATM 53 H14 UNL 1 0.659 2.035 1.398 1.00 0.00 H +HETATM 54 H15 UNL 1 0.528 -0.914 0.952 1.00 0.00 H +HETATM 55 H16 UNL 1 -2.089 -1.301 0.812 1.00 0.00 H +HETATM 56 H17 UNL 1 -2.721 0.047 -1.774 1.00 0.00 H +HETATM 57 H18 UNL 1 -4.704 1.144 -1.993 1.00 0.00 H +HETATM 58 H19 UNL 1 -6.782 1.155 -0.087 1.00 0.00 H +HETATM 59 H20 UNL 1 -6.731 2.698 -3.591 1.00 0.00 H +HETATM 60 H21 UNL 1 -4.720 3.409 0.183 1.00 0.00 H +HETATM 61 H22 UNL 1 -6.425 3.759 0.485 1.00 0.00 H +HETATM 62 H23 UNL 1 -5.083 1.597 1.743 1.00 0.00 H +HETATM 63 H24 UNL 1 -2.712 -2.530 -1.632 1.00 0.00 H +HETATM 64 H25 UNL 1 -4.068 -2.400 -0.515 1.00 0.00 H +HETATM 65 H26 UNL 1 -4.099 -1.177 -3.316 1.00 0.00 H +HETATM 66 H27 UNL 1 -5.483 -1.393 -2.250 1.00 0.00 H +HETATM 67 H28 UNL 1 -5.333 -2.998 -4.163 1.00 0.00 H +HETATM 68 H29 UNL 1 -3.850 -3.668 -3.508 1.00 0.00 H +HETATM 69 H30 UNL 1 -6.560 -3.667 -2.054 1.00 0.00 H +HETATM 70 H31 UNL 1 -5.975 -4.991 -3.062 1.00 0.00 H +HETATM 71 H32 UNL 1 -4.122 -5.257 -1.608 1.00 0.00 H +HETATM 72 H33 UNL 1 -5.532 -5.410 -0.802 1.00 0.00 H +HETATM 73 H34 UNL 1 0.249 -0.327 3.373 1.00 0.00 H +HETATM 74 H35 UNL 1 -1.714 -1.465 3.585 1.00 0.00 H +HETATM 75 H36 UNL 1 -0.843 1.931 3.172 1.00 0.00 H +HETATM 76 H37 UNL 1 -1.792 0.801 4.152 1.00 0.00 H +HETATM 77 H38 UNL 1 -2.297 1.148 2.512 1.00 0.00 H +HETATM 78 H39 UNL 1 1.410 2.813 -1.463 1.00 0.00 H +HETATM 79 H40 UNL 1 2.821 1.148 -2.172 1.00 0.00 H +HETATM 80 H41 UNL 1 2.461 4.983 -0.784 1.00 0.00 H +HETATM 81 H42 UNL 1 4.030 4.405 -1.394 1.00 0.00 H +HETATM 82 H43 UNL 1 2.696 4.642 -2.512 1.00 0.00 H +HETATM 83 H44 UNL 1 6.752 2.330 3.217 1.00 0.00 H +HETATM 84 H45 UNL 1 6.193 0.846 3.422 1.00 0.00 H +CONECT 1 2 40 41 +CONECT 2 3 42 43 +CONECT 3 4 44 45 +CONECT 4 5 46 47 +CONECT 5 6 48 49 +CONECT 6 7 39 50 +CONECT 7 8 8 9 +CONECT 9 10 51 +CONECT 10 11 36 52 +CONECT 11 12 12 13 +CONECT 13 14 53 +CONECT 14 15 33 54 +CONECT 15 16 16 17 +CONECT 17 18 55 +CONECT 18 19 28 56 +CONECT 19 20 20 21 +CONECT 21 22 57 +CONECT 22 23 26 58 +CONECT 23 24 24 25 +CONECT 25 59 +CONECT 26 27 60 61 +CONECT 27 62 +CONECT 28 29 63 64 +CONECT 29 30 65 66 +CONECT 30 31 67 68 +CONECT 31 32 69 70 +CONECT 32 71 72 +CONECT 33 34 35 73 +CONECT 34 74 +CONECT 35 75 76 77 +CONECT 36 37 38 78 +CONECT 37 79 +CONECT 38 80 81 82 +CONECT 39 83 84 +END diff --git a/structures_3d/LDWBQGACJJOIKA-UHFFFAOYSA-N.sdf b/structures_3d/LDWBQGACJJOIKA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2446428d06b15f5cf458791b520aa85be079fb80 --- /dev/null +++ b/structures_3d/LDWBQGACJJOIKA-UHFFFAOYSA-N.sdf @@ -0,0 +1,172 @@ + + RDKit 3D + + 84 83 0 0 0 0 0 0 0 0999 V2000 + 6.7303 -4.3375 -0.1558 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8721 -3.0791 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5175 -2.3840 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5763 -1.0808 1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4162 0.0098 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3070 1.4001 1.4644 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8582 1.9506 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2815 2.2758 2.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2698 2.0766 0.2423 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8428 2.3597 0.1239 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0826 1.0389 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3941 0.0143 -0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0267 1.1068 1.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0422 0.0228 1.2549 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0318 0.3200 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0552 1.3686 -0.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9493 -0.6917 0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0714 -0.5313 -0.9109 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.1859 0.2563 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4143 0.1594 1.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9300 1.0698 -1.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0802 1.8615 -0.5469 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.7751 2.5066 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7513 3.2371 -1.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1957 2.2003 -2.9346 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6806 2.9564 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5750 2.4486 1.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5750 -1.9079 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5306 -1.8399 -2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7997 -3.1957 -3.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6542 -4.1703 -2.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9349 -4.7356 -1.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5690 -0.1710 2.6581 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3658 -1.3630 2.6777 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4161 1.0010 3.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4910 2.8695 -1.2894 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.1340 2.0682 -2.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9437 4.3092 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8449 1.3816 2.8421 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6267 -4.8232 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0823 -4.9477 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2882 -3.2767 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5809 -2.4481 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1111 -2.1761 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8040 -3.0567 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5470 -0.7274 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9714 -1.2933 2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4708 -0.2908 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1274 0.0750 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9135 2.1071 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6795 1.6016 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5444 3.0826 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6588 2.0353 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5284 -0.9141 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0895 -1.3008 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7212 0.0471 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7043 1.1438 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7816 1.1548 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7310 2.6982 -3.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7200 3.4086 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4246 3.7588 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0832 1.5966 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7117 -2.5303 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0679 -2.3998 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0986 -1.1766 -3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4833 -1.3929 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3334 -2.9980 -4.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8500 -3.6676 -3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5596 -3.6670 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9755 -4.9911 -3.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1222 -5.2568 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5324 -5.4099 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2490 -0.3268 3.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7138 -1.4648 3.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8428 1.9308 3.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7918 0.8009 4.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2975 1.1484 2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4097 2.8126 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8210 1.1478 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4610 4.9829 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0302 4.4047 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6961 4.6417 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7519 2.3301 3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1933 0.8458 3.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 22 26 1 0 + 26 27 1 0 + 18 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 14 33 1 0 + 33 34 1 0 + 33 35 1 0 + 10 36 1 0 + 36 37 1 0 + 36 38 1 0 + 6 39 1 0 + 1 40 1 0 + 1 41 1 0 + 2 42 1 0 + 2 43 1 0 + 3 44 1 0 + 3 45 1 0 + 4 46 1 0 + 4 47 1 0 + 5 48 1 0 + 5 49 1 0 + 6 50 1 6 + 9 51 1 0 + 10 52 1 1 + 13 53 1 0 + 14 54 1 6 + 17 55 1 0 + 18 56 1 6 + 21 57 1 0 + 22 58 1 1 + 25 59 1 0 + 26 60 1 0 + 26 61 1 0 + 27 62 1 0 + 28 63 1 0 + 28 64 1 0 + 29 65 1 0 + 29 66 1 0 + 30 67 1 0 + 30 68 1 0 + 31 69 1 0 + 31 70 1 0 + 32 71 1 0 + 32 72 1 0 + 33 73 1 1 + 34 74 1 0 + 35 75 1 0 + 35 76 1 0 + 35 77 1 0 + 36 78 1 6 + 37 79 1 0 + 38 80 1 0 + 38 81 1 0 + 38 82 1 0 + 39 83 1 0 + 39 84 1 0 +M END diff --git a/structures_3d/LDWBQGACJJOIKA-UHFFFAOYSA-N.xyz b/structures_3d/LDWBQGACJJOIKA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2d8f22d05cd026d37b2fb16b29ad6b73b18d4fe5 --- /dev/null +++ b/structures_3d/LDWBQGACJJOIKA-UHFFFAOYSA-N.xyz @@ -0,0 +1,86 @@ +84 + +N 6.730343 -4.337530 -0.155785 +C 6.872064 -3.079073 0.568726 +C 5.517476 -2.383958 0.690630 +C 5.576276 -1.080794 1.497345 +C 6.416164 0.009767 0.816722 +C 6.306973 1.400067 1.464387 +C 4.858159 1.950554 1.476709 +O 4.281475 2.275772 2.514722 +N 4.269807 2.076579 0.242312 +C 2.842810 2.359664 0.123882 +C 2.082564 1.038865 0.333771 +O 2.394071 0.014253 -0.274170 +N 1.026663 1.106800 1.218047 +C 0.042159 0.022776 1.254879 +C -1.031839 0.320011 0.184095 +O -1.055164 1.368568 -0.461739 +N -1.949283 -0.691661 0.004357 +C -3.071418 -0.531290 -0.910933 +C -4.185873 0.256257 -0.189946 +O -4.414284 0.159379 1.014540 +N -4.930007 1.069839 -1.004651 +C -6.080236 1.861517 -0.546899 +C -6.775100 2.506588 -1.746988 +O -7.751286 3.237074 -1.723211 +O -6.195722 2.200302 -2.934626 +C -5.680628 2.956443 0.453445 +O -5.574968 2.448588 1.784314 +C -3.575017 -1.907870 -1.361191 +C -4.530597 -1.839931 -2.555720 +C -4.799744 -3.195728 -3.224480 +C -5.654245 -4.170253 -2.411110 +N -4.934948 -4.735574 -1.278278 +C -0.569042 -0.170966 2.658118 +O -1.365764 -1.363040 2.677665 +C -1.416060 1.001011 3.142660 +C 2.490963 2.869470 -1.289438 +O 3.134030 2.068155 -2.294739 +C 2.943698 4.309213 -1.497413 +N 6.844911 1.381641 2.842088 +H 7.626694 -4.823214 -0.169345 +H 6.082256 -4.947680 0.340755 +H 7.288221 -3.276708 1.563386 +H 7.580944 -2.448060 0.023800 +H 5.111112 -2.176125 -0.307365 +H 4.803996 -3.056714 1.185276 +H 4.546998 -0.727438 1.631958 +H 5.971408 -1.293312 2.498060 +H 7.470797 -0.290810 0.820309 +H 6.127372 0.075031 -0.238359 +H 6.913480 2.107058 0.884993 +H 4.679462 1.601551 -0.552719 +H 2.544379 3.082642 0.890575 +H 0.658845 2.035296 1.398107 +H 0.528392 -0.914079 0.952419 +H -2.089480 -1.300819 0.812457 +H -2.721220 0.047113 -1.774407 +H -4.704297 1.143760 -1.993053 +H -6.781620 1.154757 -0.087200 +H -6.730957 2.698162 -3.590938 +H -4.719998 3.408579 0.182638 +H -6.424648 3.758763 0.485329 +H -5.083207 1.596643 1.742840 +H -2.711712 -2.530285 -1.632367 +H -4.067920 -2.399787 -0.514752 +H -4.098638 -1.176556 -3.315796 +H -5.483290 -1.392928 -2.249992 +H -5.333392 -2.997955 -4.163259 +H -3.849955 -3.667557 -3.507563 +H -6.559616 -3.667003 -2.053634 +H -5.975473 -4.991148 -3.061918 +H -4.122249 -5.256810 -1.608166 +H -5.532400 -5.409912 -0.801748 +H 0.249016 -0.326805 3.373097 +H -1.713757 -1.464756 3.585408 +H -0.842817 1.930850 3.171852 +H -1.791820 0.800856 4.151517 +H -2.297450 1.148414 2.511755 +H 1.409741 2.812623 -1.463084 +H 2.821004 1.147779 -2.172294 +H 2.460972 4.982851 -0.783701 +H 4.030180 4.404705 -1.393740 +H 2.696093 4.641673 -2.511562 +H 6.751910 2.330104 3.216591 +H 6.193263 0.845769 3.421743 diff --git a/structures_3d/LEANERSCUXGIKA-UHFFFAOYSA-N.pdb b/structures_3d/LEANERSCUXGIKA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9326440932fe734cdb5858b4b061918e3c8fff64 --- /dev/null +++ b/structures_3d/LEANERSCUXGIKA-UHFFFAOYSA-N.pdb @@ -0,0 +1,75 @@ +HETATM 1 C1 UNL 1 -0.079 -0.613 -0.326 1.00 0.00 C +HETATM 2 N1 UNL 1 0.082 0.211 0.943 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 1.400 1.037 0.901 1.00 0.00 C +HETATM 4 C3 UNL 1 2.701 0.279 0.744 1.00 0.00 C +HETATM 5 C4 UNL 1 3.326 -0.197 1.916 1.00 0.00 C +HETATM 6 C5 UNL 1 4.497 -0.942 1.853 1.00 0.00 C +HETATM 7 C6 UNL 1 5.071 -1.220 0.619 1.00 0.00 C +HETATM 8 C7 UNL 1 4.501 -0.738 -0.566 1.00 0.00 C +HETATM 9 C8 UNL 1 3.312 0.036 -0.525 1.00 0.00 C +HETATM 10 C9 UNL 1 2.822 0.525 -1.763 1.00 0.00 C +HETATM 11 C10 UNL 1 3.456 0.237 -2.976 1.00 0.00 C +HETATM 12 C11 UNL 1 4.603 -0.541 -2.990 1.00 0.00 C +HETATM 13 C12 UNL 1 5.123 -1.021 -1.792 1.00 0.00 C +HETATM 14 C13 UNL 1 -1.075 1.242 1.082 1.00 0.00 C +HETATM 15 C14 UNL 1 -2.492 0.710 1.123 1.00 0.00 C +HETATM 16 C15 UNL 1 -3.011 0.329 2.379 1.00 0.00 C +HETATM 17 C16 UNL 1 -4.285 -0.213 2.494 1.00 0.00 C +HETATM 18 C17 UNL 1 -5.069 -0.378 1.359 1.00 0.00 C +HETATM 19 C18 UNL 1 -4.604 0.018 0.099 1.00 0.00 C +HETATM 20 C19 UNL 1 -3.310 0.586 -0.042 1.00 0.00 C +HETATM 21 C20 UNL 1 -2.931 1.002 -1.343 1.00 0.00 C +HETATM 22 C21 UNL 1 -3.772 0.837 -2.448 1.00 0.00 C +HETATM 23 C22 UNL 1 -5.021 0.258 -2.288 1.00 0.00 C +HETATM 24 C23 UNL 1 -5.435 -0.145 -1.021 1.00 0.00 C +HETATM 25 C24 UNL 1 0.089 -0.746 2.125 1.00 0.00 C +HETATM 26 H1 UNL 1 -1.015 -1.176 -0.269 1.00 0.00 H +HETATM 27 H2 UNL 1 0.749 -1.322 -0.398 1.00 0.00 H +HETATM 28 H3 UNL 1 -0.086 0.063 -1.183 1.00 0.00 H +HETATM 29 H4 UNL 1 1.430 1.607 1.840 1.00 0.00 H +HETATM 30 H5 UNL 1 1.283 1.784 0.110 1.00 0.00 H +HETATM 31 H6 UNL 1 2.908 0.012 2.900 1.00 0.00 H +HETATM 32 H7 UNL 1 4.969 -1.306 2.763 1.00 0.00 H +HETATM 33 H8 UNL 1 5.989 -1.807 0.591 1.00 0.00 H +HETATM 34 H9 UNL 1 1.944 1.159 -1.821 1.00 0.00 H +HETATM 35 H10 UNL 1 3.060 0.630 -3.909 1.00 0.00 H +HETATM 36 H11 UNL 1 5.104 -0.765 -3.929 1.00 0.00 H +HETATM 37 H12 UNL 1 6.035 -1.617 -1.825 1.00 0.00 H +HETATM 38 H13 UNL 1 -0.875 1.798 2.009 1.00 0.00 H +HETATM 39 H14 UNL 1 -0.953 1.970 0.273 1.00 0.00 H +HETATM 40 H15 UNL 1 -2.427 0.455 3.289 1.00 0.00 H +HETATM 41 H16 UNL 1 -4.674 -0.506 3.467 1.00 0.00 H +HETATM 42 H17 UNL 1 -6.064 -0.806 1.471 1.00 0.00 H +HETATM 43 H18 UNL 1 -1.979 1.485 -1.535 1.00 0.00 H +HETATM 44 H19 UNL 1 -3.455 1.171 -3.434 1.00 0.00 H +HETATM 45 H20 UNL 1 -5.681 0.130 -3.142 1.00 0.00 H +HETATM 46 H21 UNL 1 -6.426 -0.583 -0.915 1.00 0.00 H +HETATM 47 H22 UNL 1 0.911 -1.455 2.007 1.00 0.00 H +HETATM 48 H23 UNL 1 -0.848 -1.309 2.136 1.00 0.00 H +HETATM 49 H24 UNL 1 0.204 -0.165 3.044 1.00 0.00 H +CONECT 1 2 26 27 28 +CONECT 2 3 14 25 +CONECT 3 4 29 30 +CONECT 4 5 5 9 +CONECT 5 6 31 +CONECT 6 7 7 32 +CONECT 7 8 33 +CONECT 8 9 13 13 +CONECT 9 10 10 +CONECT 10 11 34 +CONECT 11 12 12 35 +CONECT 12 13 36 +CONECT 13 37 +CONECT 14 15 38 39 +CONECT 15 16 16 20 +CONECT 16 17 40 +CONECT 17 18 18 41 +CONECT 18 19 42 +CONECT 19 20 24 24 +CONECT 20 21 21 +CONECT 21 22 43 +CONECT 22 23 23 44 +CONECT 23 24 45 +CONECT 24 46 +CONECT 25 47 48 49 +END diff --git a/structures_3d/LEANERSCUXGIKA-UHFFFAOYSA-N.sdf b/structures_3d/LEANERSCUXGIKA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a552b97e32015d15376021cd0a978cc003b1c01b --- /dev/null +++ b/structures_3d/LEANERSCUXGIKA-UHFFFAOYSA-N.sdf @@ -0,0 +1,107 @@ + + RDKit 3D + + 49 52 0 0 0 0 0 0 0 0999 V2000 + -0.0793 -0.6130 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0817 0.2112 0.9428 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3998 1.0368 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7010 0.2786 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3261 -0.1969 1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4968 -0.9419 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0713 -1.2196 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5011 -0.7382 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3115 0.0365 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8223 0.5247 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4559 0.2371 -2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6030 -0.5410 -2.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1235 -1.0213 -1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0751 1.2423 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4919 0.7097 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0109 0.3293 2.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2847 -0.2129 2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0687 -0.3779 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6042 0.0176 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3104 0.5861 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9315 1.0023 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7717 0.8370 -2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0209 0.2578 -2.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4347 -0.1449 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0885 -0.7458 2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0148 -1.1757 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7495 -1.3221 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0857 0.0633 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4295 1.6065 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2830 1.7843 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9081 0.0117 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9694 -1.3062 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9888 -1.8066 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9441 1.1594 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0596 0.6299 -3.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1035 -0.7647 -3.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0346 -1.6175 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8753 1.7979 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9527 1.9699 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4270 0.4547 3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6744 -0.5055 3.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0644 -0.8061 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9788 1.4850 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4552 1.1706 -3.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6814 0.1305 -3.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4264 -0.5832 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9111 -1.4554 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8476 -1.3094 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2038 -0.1647 3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 2 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 2 25 1 0 + 9 4 1 0 + 20 15 1 0 + 13 8 2 0 + 24 19 2 0 + 1 26 1 0 + 1 27 1 0 + 1 28 1 0 + 3 29 1 0 + 3 30 1 0 + 5 31 1 0 + 6 32 1 0 + 7 33 1 0 + 10 34 1 0 + 11 35 1 0 + 12 36 1 0 + 13 37 1 0 + 14 38 1 0 + 14 39 1 0 + 16 40 1 0 + 17 41 1 0 + 18 42 1 0 + 21 43 1 0 + 22 44 1 0 + 23 45 1 0 + 24 46 1 0 + 25 47 1 0 + 25 48 1 0 + 25 49 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/LEANERSCUXGIKA-UHFFFAOYSA-N.xyz b/structures_3d/LEANERSCUXGIKA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0f7a9f4e284896f264311a11d3a7bd46842a9a12 --- /dev/null +++ b/structures_3d/LEANERSCUXGIKA-UHFFFAOYSA-N.xyz @@ -0,0 +1,51 @@ +49 + +C -0.079320 -0.612983 -0.326282 +N 0.081704 0.211177 0.942786 +C 1.399779 1.036815 0.901446 +C 2.700990 0.278555 0.744439 +C 3.326079 -0.196860 1.916347 +C 4.496838 -0.941931 1.853427 +C 5.071298 -1.219648 0.619405 +C 4.501129 -0.738176 -0.565699 +C 3.311516 0.036453 -0.524750 +C 2.822328 0.524731 -1.763062 +C 3.455898 0.237117 -2.975515 +C 4.603023 -0.541019 -2.989901 +C 5.123467 -1.021255 -1.791748 +C -1.075082 1.242279 1.082041 +C -2.491898 0.709661 1.123394 +C -3.010903 0.329255 2.378803 +C -4.284670 -0.212915 2.494279 +C -5.068729 -0.377922 1.359395 +C -4.604233 0.017641 0.098778 +C -3.310392 0.586144 -0.041511 +C -2.931478 1.002338 -1.343180 +C -3.771737 0.837021 -2.448078 +C -5.020862 0.257774 -2.287591 +C -5.434748 -0.144888 -1.021251 +C 0.088535 -0.745828 2.125194 +H -1.014815 -1.175658 -0.269369 +H 0.749499 -1.322133 -0.398107 +H -0.085708 0.063297 -1.183308 +H 1.429524 1.606510 1.840447 +H 1.283012 1.784252 0.109641 +H 2.908125 0.011715 2.899886 +H 4.969433 -1.306169 2.763418 +H 5.988799 -1.806631 0.591336 +H 1.944114 1.159370 -1.821330 +H 3.059586 0.629903 -3.909446 +H 5.103541 -0.764682 -3.929345 +H 6.034553 -1.617476 -1.824784 +H -0.875260 1.797869 2.008625 +H -0.952703 1.969852 0.272772 +H -2.427021 0.454722 3.289233 +H -4.674394 -0.505543 3.467205 +H -6.064396 -0.806116 1.470943 +H -1.978782 1.485012 -1.535063 +H -3.455227 1.170607 -3.434039 +H -5.681431 0.130452 -3.142307 +H -6.426384 -0.583190 -0.915435 +H 0.911138 -1.455381 2.007417 +H -0.847584 -1.309374 2.135754 +H 0.203850 -0.164742 3.044358 diff --git a/structures_3d/LEGPZHPSIPPYIO-UHFFFAOYSA-M.pdb b/structures_3d/LEGPZHPSIPPYIO-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e7ed8f0aed24d4446d07d45a81c872aae3d33115 --- /dev/null +++ b/structures_3d/LEGPZHPSIPPYIO-UHFFFAOYSA-M.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 3.558 0.793 -0.310 1.00 0.00 C +HETATM 2 O1 UNL 1 2.290 1.158 0.217 1.00 0.00 O +HETATM 3 C2 UNL 1 1.263 0.277 0.005 1.00 0.00 C +HETATM 4 C3 UNL 1 1.384 -1.004 -0.536 1.00 0.00 C +HETATM 5 C4 UNL 1 0.252 -1.807 -0.697 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.003 -1.336 -0.312 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.144 -0.055 0.235 1.00 0.00 C +HETATM 8 C7 UNL 1 0.000 0.741 0.390 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.499 0.446 0.672 1.00 0.00 C +HETATM 10 C9 UNL 1 -3.488 0.586 -0.488 1.00 0.00 C +HETATM 11 O2 UNL 1 -3.560 1.738 -1.007 1.00 0.00 O +HETATM 12 O3 UNL 1 -4.154 -0.456 -0.762 1.00 0.00 O1- +HETATM 13 H1 UNL 1 3.958 -0.087 0.202 1.00 0.00 H +HETATM 14 H2 UNL 1 4.247 1.624 -0.129 1.00 0.00 H +HETATM 15 H3 UNL 1 3.509 0.633 -1.393 1.00 0.00 H +HETATM 16 H4 UNL 1 2.341 -1.407 -0.846 1.00 0.00 H +HETATM 17 H5 UNL 1 0.340 -2.799 -1.128 1.00 0.00 H +HETATM 18 H6 UNL 1 -1.885 -1.960 -0.452 1.00 0.00 H +HETATM 19 H7 UNL 1 -0.096 1.742 0.803 1.00 0.00 H +HETATM 20 H8 UNL 1 -2.405 1.416 1.175 1.00 0.00 H +HETATM 21 H9 UNL 1 -2.908 -0.243 1.422 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 +CONECT 3 4 8 8 +CONECT 4 5 5 16 +CONECT 5 6 17 +CONECT 6 7 7 18 +CONECT 7 8 9 +CONECT 8 19 +CONECT 9 10 20 21 +CONECT 10 11 11 12 +END diff --git a/structures_3d/LEGPZHPSIPPYIO-UHFFFAOYSA-M.sdf b/structures_3d/LEGPZHPSIPPYIO-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8d870fba656f441e919ef40248418b38e7daa610 --- /dev/null +++ b/structures_3d/LEGPZHPSIPPYIO-UHFFFAOYSA-M.sdf @@ -0,0 +1,48 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 3.5576 0.7934 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2902 1.1578 0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2626 0.2770 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3840 -1.0039 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2520 -1.8067 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0027 -1.3358 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1439 -0.0554 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0001 0.7413 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4994 0.4458 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4878 0.5859 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5596 1.7376 -1.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1539 -0.4564 -0.7616 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9584 -0.0871 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2465 1.6241 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5088 0.6334 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3405 -1.4072 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3404 -2.7992 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8849 -1.9601 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0961 1.7424 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4048 1.4162 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9080 -0.2430 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 8 3 2 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 4 16 1 0 + 5 17 1 0 + 6 18 1 0 + 8 19 1 0 + 9 20 1 0 + 9 21 1 0 +M CHG 1 12 -1 +M END diff --git a/structures_3d/LEGPZHPSIPPYIO-UHFFFAOYSA-M.xyz b/structures_3d/LEGPZHPSIPPYIO-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..27888963327ac71092e7fbb82ed21d99e33862e8 --- /dev/null +++ b/structures_3d/LEGPZHPSIPPYIO-UHFFFAOYSA-M.xyz @@ -0,0 +1,23 @@ +21 + +C 3.557579 0.793396 -0.310389 +O 2.290240 1.157821 0.216692 +C 1.262593 0.276998 0.004983 +C 1.384024 -1.003925 -0.536418 +C 0.251959 -1.806696 -0.696537 +C -1.002711 -1.335839 -0.311830 +C -1.143938 -0.055398 0.234788 +C 0.000108 0.741342 0.389785 +C -2.499444 0.445808 0.671706 +C -3.487768 0.585934 -0.487799 +O -3.559599 1.737606 -1.006792 +O -4.153860 -0.456441 -0.761644 +H 3.958384 -0.087124 0.202384 +H 4.246515 1.624089 -0.128940 +H 3.508755 0.633395 -1.392786 +H 2.340519 -1.407227 -0.845855 +H 0.340422 -2.799197 -1.127957 +H -1.884853 -1.960123 -0.451725 +H -0.096111 1.742403 0.803446 +H -2.404773 1.416216 1.175106 +H -2.908040 -0.243037 1.421968 diff --git a/structures_3d/LESXFEZIFXFIQR-UHFFFAOYSA-N.pdb b/structures_3d/LESXFEZIFXFIQR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..88aa50003ea959339ba8d6dfae9fbd60bf7ce05f --- /dev/null +++ b/structures_3d/LESXFEZIFXFIQR-UHFFFAOYSA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 -2.866 1.008 1.367 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.688 0.450 -0.045 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.475 -0.496 -0.155 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.112 0.114 0.211 1.00 0.00 C +HETATM 5 C5 UNL 1 1.017 -0.939 0.078 1.00 0.00 C +HETATM 6 O1 UNL 1 0.829 -2.150 0.043 1.00 0.00 O +HETATM 7 N1 UNL 1 2.272 -0.372 0.054 1.00 0.00 N +HETATM 8 C6 UNL 1 3.453 -1.171 -0.200 1.00 0.00 C +HETATM 9 C7 UNL 1 4.699 -0.307 -0.175 1.00 0.00 C +HETATM 10 O2 UNL 1 4.744 0.913 -0.212 1.00 0.00 O +HETATM 11 O3 UNL 1 5.837 -1.031 -0.146 1.00 0.00 O +HETATM 12 N2 UNL 1 0.228 1.287 -0.630 1.00 0.00 N +HETATM 13 C8 UNL 1 -3.960 -0.290 -0.472 1.00 0.00 C +HETATM 14 H1 UNL 1 -3.775 1.616 1.432 1.00 0.00 H +HETATM 15 H2 UNL 1 -2.946 0.202 2.105 1.00 0.00 H +HETATM 16 H3 UNL 1 -2.027 1.650 1.651 1.00 0.00 H +HETATM 17 H4 UNL 1 -2.554 1.292 -0.735 1.00 0.00 H +HETATM 18 H5 UNL 1 -1.425 -0.888 -1.181 1.00 0.00 H +HETATM 19 H6 UNL 1 -1.651 -1.371 0.486 1.00 0.00 H +HETATM 20 H7 UNL 1 -0.109 0.427 1.261 1.00 0.00 H +HETATM 21 H8 UNL 1 2.291 0.625 -0.163 1.00 0.00 H +HETATM 22 H9 UNL 1 3.518 -1.941 0.574 1.00 0.00 H +HETATM 23 H10 UNL 1 3.355 -1.637 -1.185 1.00 0.00 H +HETATM 24 H11 UNL 1 6.549 -0.358 -0.143 1.00 0.00 H +HETATM 25 H12 UNL 1 -0.454 2.025 -0.458 1.00 0.00 H +HETATM 26 H13 UNL 1 0.109 1.027 -1.610 1.00 0.00 H +HETATM 27 H14 UNL 1 -3.865 -0.665 -1.497 1.00 0.00 H +HETATM 28 H15 UNL 1 -4.164 -1.142 0.185 1.00 0.00 H +HETATM 29 H16 UNL 1 -4.827 0.378 -0.442 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 13 17 +CONECT 3 4 18 19 +CONECT 4 5 12 20 +CONECT 5 6 6 7 +CONECT 7 8 21 +CONECT 8 9 22 23 +CONECT 9 10 10 11 +CONECT 11 24 +CONECT 12 25 26 +CONECT 13 27 28 29 +END diff --git a/structures_3d/LESXFEZIFXFIQR-UHFFFAOYSA-N.sdf b/structures_3d/LESXFEZIFXFIQR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..80f349fbeeda5893462e7e126f3ce66e1001754f --- /dev/null +++ b/structures_3d/LESXFEZIFXFIQR-UHFFFAOYSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + -2.8664 1.0079 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6881 0.4500 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4752 -0.4965 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1122 0.1144 0.2107 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0168 -0.9385 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8292 -2.1501 0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2722 -0.3720 0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4533 -1.1707 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6993 -0.3075 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7438 0.9130 -0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8365 -1.0315 -0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2283 1.2875 -0.6297 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9595 -0.2895 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7751 1.6162 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9459 0.2024 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0272 1.6499 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5543 1.2921 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4252 -0.8884 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6515 -1.3709 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1087 0.4268 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2907 0.6254 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5178 -1.9411 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3553 -1.6368 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5488 -0.3579 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4542 2.0254 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1086 1.0274 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8654 -0.6653 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1644 -1.1417 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8271 0.3782 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 4 12 1 0 + 2 13 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 3 18 1 0 + 3 19 1 0 + 4 20 1 1 + 7 21 1 0 + 8 22 1 0 + 8 23 1 0 + 11 24 1 0 + 12 25 1 0 + 12 26 1 0 + 13 27 1 0 + 13 28 1 0 + 13 29 1 0 +M END diff --git a/structures_3d/LESXFEZIFXFIQR-UHFFFAOYSA-N.xyz b/structures_3d/LESXFEZIFXFIQR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..91e90f55614317d198d9afcb8bdd9e2acfcf53d9 --- /dev/null +++ b/structures_3d/LESXFEZIFXFIQR-UHFFFAOYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C -2.866440 1.007902 1.367175 +C -2.688140 0.450002 -0.045194 +C -1.475217 -0.496454 -0.155237 +C -0.112151 0.114399 0.210707 +C 1.016765 -0.938529 0.078038 +O 0.829199 -2.150150 0.043073 +N 2.272184 -0.371989 0.054260 +C 3.453262 -1.170675 -0.200081 +C 4.699314 -0.307456 -0.175117 +O 4.743848 0.913042 -0.211889 +O 5.836500 -1.031483 -0.146376 +N 0.228310 1.287463 -0.629695 +C -3.959506 -0.289550 -0.472500 +H -3.775137 1.616166 1.432484 +H -2.945919 0.202430 2.105020 +H -2.027248 1.649921 1.651124 +H -2.554307 1.292097 -0.734580 +H -1.425185 -0.888405 -1.180836 +H -1.651483 -1.370854 0.486380 +H -0.108740 0.426760 1.261192 +H 2.290691 0.625408 -0.162523 +H 3.517783 -1.941053 0.574262 +H 3.355269 -1.636773 -1.184995 +H 6.548840 -0.357862 -0.142766 +H -0.454198 2.025387 -0.457634 +H 0.108633 1.027403 -1.610334 +H -3.865406 -0.665264 -1.496886 +H -4.164410 -1.141737 0.184502 +H -4.827111 0.378151 -0.441575 diff --git a/structures_3d/LFQSCWFLJHTTHZ-UHFFFAOYSA-N.pdb b/structures_3d/LFQSCWFLJHTTHZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d270b817470e92c819dddea0c1fb615d21308a63 --- /dev/null +++ b/structures_3d/LFQSCWFLJHTTHZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,13 @@ +HETATM 1 C1 UNL 1 -0.888 0.167 -0.027 1.00 0.00 C +HETATM 2 C2 UNL 1 0.466 -0.512 -0.037 1.00 0.00 C +HETATM 3 O1 UNL 1 1.431 0.323 0.587 1.00 0.00 O +HETATM 4 H1 UNL 1 -0.849 1.117 -0.570 1.00 0.00 H +HETATM 5 H2 UNL 1 -1.647 -0.470 -0.490 1.00 0.00 H +HETATM 6 H3 UNL 1 -1.196 0.398 0.998 1.00 0.00 H +HETATM 7 H4 UNL 1 0.792 -0.722 -1.060 1.00 0.00 H +HETATM 8 H5 UNL 1 0.425 -1.456 0.514 1.00 0.00 H +HETATM 9 H6 UNL 1 1.467 1.155 0.085 1.00 0.00 H +CONECT 1 2 4 5 6 +CONECT 2 3 7 8 +CONECT 3 9 +END diff --git a/structures_3d/LFQSCWFLJHTTHZ-UHFFFAOYSA-N.sdf b/structures_3d/LFQSCWFLJHTTHZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dec74e0a5fe859a3fcba1b18e70bdc14bba12560 --- /dev/null +++ b/structures_3d/LFQSCWFLJHTTHZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,22 @@ + + RDKit 3D + + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8883 0.1670 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4658 -0.5116 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4311 0.3229 0.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8487 1.1175 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6471 -0.4704 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1964 0.3978 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7920 -0.7224 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4246 -1.4559 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4671 1.1550 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 1 4 1 0 + 1 5 1 0 + 1 6 1 0 + 2 7 1 0 + 2 8 1 0 + 3 9 1 0 +M END diff --git a/structures_3d/LFQSCWFLJHTTHZ-UHFFFAOYSA-N.xyz b/structures_3d/LFQSCWFLJHTTHZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a245d7628c69528f947e75a3214517183f21cf6e --- /dev/null +++ b/structures_3d/LFQSCWFLJHTTHZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,11 @@ +9 + +C -0.888311 0.167003 -0.027316 +C 0.465753 -0.511559 -0.036795 +O 1.431075 0.322916 0.586670 +H -0.848741 1.117480 -0.569524 +H -1.647121 -0.470443 -0.489637 +H -1.196397 0.397845 0.997723 +H 0.791997 -0.722428 -1.059726 +H 0.424604 -1.455862 0.513791 +H 1.467142 1.155048 0.084814 diff --git a/structures_3d/LFRARYNEDYNCOT-UHFFFAOYSA-N.pdb b/structures_3d/LFRARYNEDYNCOT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e48eb473a636a50e837bd19aef6ad8f27456940 --- /dev/null +++ b/structures_3d/LFRARYNEDYNCOT-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 -0.853 1.063 -0.518 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.505 1.680 0.685 1.00 0.00 C +HETATM 3 C3 UNL 1 0.542 1.173 1.445 1.00 0.00 C +HETATM 4 C4 UNL 1 1.261 0.051 1.032 1.00 0.00 C +HETATM 5 C5 UNL 1 0.916 -0.556 -0.156 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.131 -0.051 -0.918 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.518 -0.684 -2.193 1.00 0.00 C +HETATM 8 N1 UNL 1 -1.524 -1.700 -1.933 1.00 0.00 N +HETATM 9 O1 UNL 1 2.308 -0.467 1.778 1.00 0.00 O +HETATM 10 O2 UNL 1 0.903 1.780 2.653 1.00 0.00 O +HETATM 11 CL1 UNL 1 -2.250 2.373 -0.871 1.00 0.00 CL +HETATM 12 H1 UNL 1 -1.669 1.465 -1.102 1.00 0.00 H +HETATM 13 H2 UNL 1 -1.012 2.544 1.065 1.00 0.00 H +HETATM 14 H3 UNL 1 1.481 -1.426 -0.467 1.00 0.00 H +HETATM 15 H4 UNL 1 -0.949 0.025 -2.918 1.00 0.00 H +HETATM 16 H5 UNL 1 0.331 -1.215 -2.668 1.00 0.00 H +HETATM 17 H6 UNL 1 -2.471 -1.278 -2.064 1.00 0.00 H +HETATM 18 H7 UNL 1 -1.416 -2.123 -0.996 1.00 0.00 H +HETATM 19 H8 UNL 1 3.246 -0.082 1.789 1.00 0.00 H +HETATM 20 H9 UNL 1 0.598 1.364 3.525 1.00 0.00 H +HETATM 21 H10 UNL 1 -1.199 3.010 -0.271 1.00 0.00 H +CONECT 1 2 2 6 12 +CONECT 2 3 13 +CONECT 3 4 4 10 +CONECT 4 5 9 +CONECT 5 6 6 14 +CONECT 6 7 +CONECT 7 8 15 16 +CONECT 8 17 18 +CONECT 9 19 +CONECT 10 20 +CONECT 11 21 +END diff --git a/structures_3d/LFRARYNEDYNCOT-UHFFFAOYSA-N.sdf b/structures_3d/LFRARYNEDYNCOT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..71816e50c38e877e4eb76dac31415dc9e47ed6a8 --- /dev/null +++ b/structures_3d/LFRARYNEDYNCOT-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 21 20 0 0 0 0 0 0 0 0999 V2000 + -0.8532 1.0629 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5048 1.6795 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5420 1.1729 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2615 0.0513 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9161 -0.5560 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1307 -0.0506 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5184 -0.6842 -2.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5239 -1.7005 -1.9332 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3085 -0.4672 1.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9034 1.7798 2.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2505 2.3732 -0.8707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6690 1.4651 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0118 2.5440 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4811 -1.4258 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9493 0.0251 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3308 -1.2150 -2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4708 -1.2784 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4161 -2.1235 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2465 -0.0821 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5979 1.3644 3.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1987 3.0102 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 4 9 1 0 + 3 10 1 0 + 6 1 1 0 + 1 12 1 0 + 2 13 1 0 + 5 14 1 0 + 7 15 1 0 + 7 16 1 0 + 8 17 1 0 + 8 18 1 0 + 9 19 1 0 + 10 20 1 0 + 11 21 1 0 +M END diff --git a/structures_3d/LFRARYNEDYNCOT-UHFFFAOYSA-N.xyz b/structures_3d/LFRARYNEDYNCOT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c904fcfd4434eb5d4116b3160d6687ed4784fd99 --- /dev/null +++ b/structures_3d/LFRARYNEDYNCOT-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C -0.853167 1.062869 -0.518418 +C -0.504786 1.679532 0.684549 +C 0.542028 1.172856 1.444896 +C 1.261476 0.051287 1.031979 +C 0.916140 -0.556024 -0.155677 +C -0.130736 -0.050554 -0.917555 +C -0.518391 -0.684152 -2.192514 +N -1.523919 -1.700488 -1.933181 +O 2.308489 -0.467185 1.778294 +O 0.903435 1.779794 2.653189 +Cl -2.250478 2.373158 -0.870673 +H -1.668996 1.465077 -1.102113 +H -1.011773 2.544047 1.065222 +H 1.481135 -1.425780 -0.466601 +H -0.949289 0.025130 -2.918252 +H 0.330774 -1.215004 -2.668423 +H -2.470784 -1.278447 -2.063675 +H -1.416136 -2.123475 -0.995739 +H 3.246484 -0.082102 1.788949 +H 0.597917 1.364386 3.524913 +H -1.198686 3.010175 -0.271387 diff --git a/structures_3d/LFULEKSKNZEWOE-UHFFFAOYSA-N.pdb b/structures_3d/LFULEKSKNZEWOE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..de23d4f28d6f403a00b9535c41d43d6c7b7d62d7 --- /dev/null +++ b/structures_3d/LFULEKSKNZEWOE-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 3.922 0.574 -0.787 1.00 0.00 C +HETATM 2 C2 UNL 1 2.826 -0.254 -0.139 1.00 0.00 C +HETATM 3 C3 UNL 1 1.439 0.322 -0.379 1.00 0.00 C +HETATM 4 O1 UNL 1 1.258 1.345 -1.029 1.00 0.00 O +HETATM 5 N1 UNL 1 0.459 -0.454 0.224 1.00 0.00 N +HETATM 6 C4 UNL 1 -0.934 -0.235 0.218 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.730 -1.163 0.902 1.00 0.00 C +HETATM 8 C6 UNL 1 -3.123 -1.020 0.945 1.00 0.00 C +HETATM 9 C7 UNL 1 -3.734 0.058 0.301 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.946 0.986 -0.382 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.554 0.839 -0.423 1.00 0.00 C +HETATM 12 CL1 UNL 1 -5.443 0.301 0.310 1.00 0.00 CL +HETATM 13 CL2 UNL 1 -4.024 -2.213 1.812 1.00 0.00 CL +HETATM 14 H1 UNL 1 4.902 0.128 -0.592 1.00 0.00 H +HETATM 15 H2 UNL 1 3.782 0.631 -1.871 1.00 0.00 H +HETATM 16 H3 UNL 1 3.927 1.596 -0.394 1.00 0.00 H +HETATM 17 H4 UNL 1 2.854 -1.273 -0.542 1.00 0.00 H +HETATM 18 H5 UNL 1 2.999 -0.304 0.942 1.00 0.00 H +HETATM 19 H6 UNL 1 0.782 -1.272 0.726 1.00 0.00 H +HETATM 20 H7 UNL 1 -1.273 -2.010 1.410 1.00 0.00 H +HETATM 21 H8 UNL 1 -3.404 1.832 -0.889 1.00 0.00 H +HETATM 22 H9 UNL 1 -0.985 1.587 -0.967 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 17 18 +CONECT 3 4 4 5 +CONECT 5 6 19 +CONECT 6 7 7 11 +CONECT 7 8 20 +CONECT 8 9 9 13 +CONECT 9 10 12 +CONECT 10 11 11 21 +CONECT 11 22 +END diff --git a/structures_3d/LFULEKSKNZEWOE-UHFFFAOYSA-N.sdf b/structures_3d/LFULEKSKNZEWOE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e53a3d06ebeca6a73239ff0f086ff99317733e6e --- /dev/null +++ b/structures_3d/LFULEKSKNZEWOE-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 3.9221 0.5737 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8260 -0.2539 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4387 0.3222 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2575 1.3446 -1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4594 -0.4538 0.2237 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9341 -0.2354 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7297 -1.1635 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1227 -1.0198 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7338 0.0585 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9458 0.9856 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5540 0.8388 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4432 0.3007 0.3105 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0243 -2.2128 1.8123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9021 0.1276 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7821 0.6315 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9271 1.5959 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8537 -1.2727 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9993 -0.3042 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7821 -1.2720 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2733 -2.0097 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4042 1.8316 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9850 1.5871 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 9 12 1 0 + 8 13 1 0 + 11 6 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 2 18 1 0 + 5 19 1 0 + 7 20 1 0 + 10 21 1 0 + 11 22 1 0 +M END diff --git a/structures_3d/LFULEKSKNZEWOE-UHFFFAOYSA-N.xyz b/structures_3d/LFULEKSKNZEWOE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..49770cce0dfb6e200a96ca057785b0ae546a0318 --- /dev/null +++ b/structures_3d/LFULEKSKNZEWOE-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C 3.922072 0.573677 -0.786969 +C 2.826000 -0.253857 -0.139099 +C 1.438666 0.322190 -0.379022 +O 1.257522 1.344595 -1.028751 +N 0.459380 -0.453760 0.223702 +C -0.934104 -0.235404 0.217912 +C -1.729742 -1.163495 0.901976 +C -3.122661 -1.019817 0.944894 +C -3.733779 0.058487 0.300837 +C -2.945833 0.985583 -0.381825 +C -1.554026 0.838826 -0.422622 +Cl -5.443184 0.300701 0.310488 +Cl -4.024316 -2.212819 1.812323 +H 4.902137 0.127607 -0.591931 +H 3.782141 0.631472 -1.871480 +H 3.927126 1.595881 -0.394339 +H 2.853724 -1.272738 -0.541635 +H 2.999329 -0.304225 0.941800 +H 0.782067 -1.271955 0.726240 +H -1.273336 -2.009676 1.409661 +H -3.404232 1.831645 -0.889240 +H -0.984951 1.587084 -0.967038 diff --git a/structures_3d/LGRKCTFWUWAKON-RRFJAZBJSA-N.pdb b/structures_3d/LGRKCTFWUWAKON-RRFJAZBJSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c84a20dfd7084e602e91085db05dbf4ea0d6dbf6 --- /dev/null +++ b/structures_3d/LGRKCTFWUWAKON-RRFJAZBJSA-N.pdb @@ -0,0 +1,77 @@ +HETATM 1 C1 UNL 1 5.942 -0.806 2.598 1.00 0.00 C +HETATM 2 C2 UNL 1 5.354 -0.824 1.198 1.00 0.00 C +HETATM 3 C3 UNL 1 4.187 0.125 1.061 1.00 0.00 C +HETATM 4 O1 UNL 1 3.758 0.853 1.943 1.00 0.00 O +HETATM 5 O2 UNL 1 3.689 0.040 -0.205 1.00 0.00 O +HETATM 6 C4 UNL 1 2.556 0.865 -0.494 1.00 0.00 C +HETATM 7 C5 UNL 1 2.521 1.170 -2.010 1.00 0.00 C +HETATM 8 C6 UNL 1 1.039 1.169 -2.425 1.00 0.00 C +HETATM 9 C7 UNL 1 0.292 1.079 -1.100 1.00 0.00 C +HETATM 10 C8 UNL 1 1.197 0.173 -0.233 1.00 0.00 C +HETATM 11 C9 UNL 1 0.692 0.228 1.219 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.807 -0.133 1.330 1.00 0.00 C +HETATM 13 C11 UNL 1 -1.685 0.714 0.385 1.00 0.00 C +HETATM 14 C12 UNL 1 -1.163 0.612 -1.088 1.00 0.00 C +HETATM 15 C13 UNL 1 -2.085 1.400 -2.027 1.00 0.00 C +HETATM 16 C14 UNL 1 -3.505 0.805 -2.045 1.00 0.00 C +HETATM 17 C15 UNL 1 -3.784 -0.034 -0.818 1.00 0.00 C +HETATM 18 C16 UNL 1 -4.413 -1.218 -0.899 1.00 0.00 C +HETATM 19 C17 UNL 1 -4.568 -2.087 0.292 1.00 0.00 C +HETATM 20 O3 UNL 1 -5.188 -3.143 0.189 1.00 0.00 O +HETATM 21 C18 UNL 1 -3.880 -1.681 1.574 1.00 0.00 C +HETATM 22 C19 UNL 1 -3.808 -0.167 1.710 1.00 0.00 C +HETATM 23 C20 UNL 1 -3.234 0.536 0.471 1.00 0.00 C +HETATM 24 C21 UNL 1 1.259 -1.310 -0.686 1.00 0.00 C +HETATM 25 H1 UNL 1 6.782 -1.504 2.668 1.00 0.00 H +HETATM 26 H2 UNL 1 6.304 0.193 2.860 1.00 0.00 H +HETATM 27 H3 UNL 1 5.192 -1.097 3.342 1.00 0.00 H +HETATM 28 H4 UNL 1 5.007 -1.836 0.963 1.00 0.00 H +HETATM 29 H5 UNL 1 6.125 -0.532 0.476 1.00 0.00 H +HETATM 30 H6 UNL 1 2.624 1.822 0.042 1.00 0.00 H +HETATM 31 H7 UNL 1 3.087 0.435 -2.593 1.00 0.00 H +HETATM 32 H8 UNL 1 2.978 2.147 -2.204 1.00 0.00 H +HETATM 33 H9 UNL 1 0.822 0.310 -3.070 1.00 0.00 H +HETATM 34 H10 UNL 1 0.780 2.075 -2.981 1.00 0.00 H +HETATM 35 H11 UNL 1 0.305 2.097 -0.676 1.00 0.00 H +HETATM 36 H12 UNL 1 1.272 -0.447 1.859 1.00 0.00 H +HETATM 37 H13 UNL 1 0.834 1.239 1.623 1.00 0.00 H +HETATM 38 H14 UNL 1 -1.106 0.023 2.371 1.00 0.00 H +HETATM 39 H15 UNL 1 -0.941 -1.197 1.114 1.00 0.00 H +HETATM 40 H16 UNL 1 -1.515 1.754 0.709 1.00 0.00 H +HETATM 41 H17 UNL 1 -1.198 -0.435 -1.413 1.00 0.00 H +HETATM 42 H18 UNL 1 -2.134 2.448 -1.703 1.00 0.00 H +HETATM 43 H19 UNL 1 -1.691 1.409 -3.049 1.00 0.00 H +HETATM 44 H20 UNL 1 -4.238 1.617 -2.114 1.00 0.00 H +HETATM 45 H21 UNL 1 -3.620 0.197 -2.951 1.00 0.00 H +HETATM 46 H22 UNL 1 -4.799 -1.619 -1.829 1.00 0.00 H +HETATM 47 H23 UNL 1 -4.453 -2.087 2.415 1.00 0.00 H +HETATM 48 H24 UNL 1 -2.888 -2.140 1.589 1.00 0.00 H +HETATM 49 H25 UNL 1 -4.835 0.199 1.855 1.00 0.00 H +HETATM 50 H26 UNL 1 -3.270 0.116 2.620 1.00 0.00 H +HETATM 51 H27 UNL 1 -3.637 1.560 0.529 1.00 0.00 H +HETATM 52 H28 UNL 1 0.285 -1.804 -0.654 1.00 0.00 H +HETATM 53 H29 UNL 1 1.924 -1.885 -0.032 1.00 0.00 H +HETATM 54 H30 UNL 1 1.638 -1.422 -1.706 1.00 0.00 H +CONECT 1 2 25 26 27 +CONECT 2 3 28 29 +CONECT 3 4 4 5 +CONECT 5 6 +CONECT 6 7 10 30 +CONECT 7 8 31 32 +CONECT 8 9 33 34 +CONECT 9 10 14 35 +CONECT 10 11 24 +CONECT 11 12 36 37 +CONECT 12 13 38 39 +CONECT 13 14 23 40 +CONECT 14 15 41 +CONECT 15 16 42 43 +CONECT 16 17 44 45 +CONECT 17 18 18 23 +CONECT 18 19 46 +CONECT 19 20 20 21 +CONECT 21 22 47 48 +CONECT 22 23 49 50 +CONECT 23 51 +CONECT 24 52 53 54 +END diff --git a/structures_3d/LGRKCTFWUWAKON-RRFJAZBJSA-N.sdf b/structures_3d/LGRKCTFWUWAKON-RRFJAZBJSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dd5c037533418d1d3a6a7971e93f55529a952428 --- /dev/null +++ b/structures_3d/LGRKCTFWUWAKON-RRFJAZBJSA-N.sdf @@ -0,0 +1,116 @@ + + RDKit 3D + + 54 57 0 0 0 0 0 0 0 0999 V2000 + 5.9416 -0.8063 2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3542 -0.8235 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1873 0.1247 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7580 0.8525 1.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6885 0.0399 -0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5561 0.8646 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5209 1.1701 -2.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0390 1.1688 -2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2916 1.0786 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1973 0.1725 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6915 0.2281 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8070 -0.1333 1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6851 0.7140 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1630 0.6118 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0854 1.3999 -2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5047 0.8048 -2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7842 -0.0342 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4127 -1.2177 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5685 -2.0866 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1881 -3.1429 0.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8799 -1.6810 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8075 -0.1673 1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2340 0.5361 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2588 -1.3101 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7817 -1.5040 2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3039 0.1933 2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1924 -1.0965 3.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0075 -1.8356 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1246 -0.5318 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6240 1.8217 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0874 0.4352 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9779 2.1473 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8220 0.3102 -3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7802 2.0752 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3049 2.0966 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2725 -0.4466 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8344 1.2387 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1058 0.0226 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9414 -1.1971 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5154 1.7542 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1981 -0.4355 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1339 2.4478 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6915 1.4091 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2379 1.6170 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6201 0.1973 -2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7987 -1.6194 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4527 -2.0868 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8885 -2.1405 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8347 0.1987 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2696 0.1162 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6371 1.5603 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2846 -1.8044 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9244 -1.8851 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6384 -1.4221 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 10 24 1 0 + 10 6 1 0 + 14 9 1 0 + 23 13 1 0 + 23 17 1 0 + 1 25 1 0 + 1 26 1 0 + 1 27 1 0 + 2 28 1 0 + 2 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 8 33 1 0 + 8 34 1 0 + 9 35 1 0 + 11 36 1 0 + 11 37 1 0 + 12 38 1 0 + 12 39 1 0 + 13 40 1 0 + 14 41 1 0 + 15 42 1 0 + 15 43 1 0 + 16 44 1 0 + 16 45 1 0 + 18 46 1 0 + 21 47 1 0 + 21 48 1 0 + 22 49 1 0 + 22 50 1 0 + 23 51 1 0 + 24 52 1 0 + 24 53 1 0 + 24 54 1 0 +M END diff --git a/structures_3d/LGRKCTFWUWAKON-RRFJAZBJSA-N.xyz b/structures_3d/LGRKCTFWUWAKON-RRFJAZBJSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9d8494bd1d8c27e5a0187bffdfe20177b1d284b0 --- /dev/null +++ b/structures_3d/LGRKCTFWUWAKON-RRFJAZBJSA-N.xyz @@ -0,0 +1,56 @@ +54 + +C 5.941592 -0.806266 2.597795 +C 5.354249 -0.823542 1.197586 +C 4.187297 0.124704 1.060509 +O 3.757961 0.852544 1.943417 +O 3.688548 0.039903 -0.204992 +C 2.556136 0.864617 -0.493661 +C 2.520915 1.170137 -2.009947 +C 1.038983 1.168817 -2.424521 +C 0.291641 1.078569 -1.100209 +C 1.197290 0.172542 -0.233099 +C 0.691541 0.228145 1.218840 +C -0.807035 -0.133314 1.329643 +C -1.685140 0.714031 0.385164 +C -1.162981 0.611847 -1.087912 +C -2.085369 1.399927 -2.026674 +C -3.504732 0.804782 -2.044803 +C -3.784209 -0.034227 -0.818315 +C -4.412722 -1.217746 -0.898520 +C -4.568471 -2.086592 0.292387 +O -5.188073 -3.142860 0.188665 +C -3.879865 -1.680951 1.573823 +C -3.807519 -0.167255 1.709977 +C -3.234039 0.536059 0.470997 +C 1.258787 -1.310091 -0.685950 +H 6.781747 -1.503959 2.667543 +H 6.303854 0.193345 2.860003 +H 5.192412 -1.096519 3.341927 +H 5.007492 -1.835626 0.963355 +H 6.124606 -0.531767 0.476128 +H 2.624038 1.821688 0.042118 +H 3.087403 0.435212 -2.593167 +H 2.977867 2.147250 -2.203868 +H 0.821962 0.310228 -3.069521 +H 0.780157 2.075198 -2.981202 +H 0.304895 2.096632 -0.676409 +H 1.272490 -0.446583 1.858538 +H 0.834375 1.238747 1.623025 +H -1.105825 0.022601 2.371397 +H -0.941441 -1.197133 1.113617 +H -1.515408 1.754214 0.708545 +H -1.198065 -0.435475 -1.413431 +H -2.133869 2.447777 -1.703303 +H -1.691492 1.409106 -3.049382 +H -4.237890 1.617017 -2.113616 +H -3.620103 0.197350 -2.951300 +H -4.798693 -1.619400 -1.828568 +H -4.452741 -2.086829 2.415166 +H -2.888459 -2.140465 1.588833 +H -4.834734 0.198738 1.855318 +H -3.269595 0.116244 2.619954 +H -3.637127 1.560286 0.529370 +H 0.284577 -1.804442 -0.653509 +H 1.924395 -1.885114 -0.031503 +H 1.638390 -1.422098 -1.706256 diff --git a/structures_3d/LHGVFZTZFXWLCP-UHFFFAOYSA-N.pdb b/structures_3d/LHGVFZTZFXWLCP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3751b70cc06007071753b943c28628c7a580937f --- /dev/null +++ b/structures_3d/LHGVFZTZFXWLCP-UHFFFAOYSA-N.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 2.631 -0.813 0.343 1.00 0.00 C +HETATM 2 O1 UNL 1 1.829 0.303 -0.012 1.00 0.00 O +HETATM 3 C2 UNL 1 0.470 0.127 -0.017 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.187 -1.065 0.299 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.583 -1.135 0.262 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.335 -0.016 -0.091 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.693 1.179 -0.410 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.299 1.245 -0.371 1.00 0.00 C +HETATM 9 O2 UNL 1 0.332 2.420 -0.684 1.00 0.00 O +HETATM 10 H1 UNL 1 2.427 -1.137 1.369 1.00 0.00 H +HETATM 11 H2 UNL 1 2.498 -1.637 -0.366 1.00 0.00 H +HETATM 12 H3 UNL 1 3.679 -0.501 0.296 1.00 0.00 H +HETATM 13 H4 UNL 1 0.359 -1.960 0.580 1.00 0.00 H +HETATM 14 H5 UNL 1 -2.084 -2.068 0.511 1.00 0.00 H +HETATM 15 H6 UNL 1 -3.420 -0.076 -0.119 1.00 0.00 H +HETATM 16 H7 UNL 1 -2.289 2.044 -0.684 1.00 0.00 H +HETATM 17 H8 UNL 1 -0.335 3.088 -0.904 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 +CONECT 3 4 4 8 +CONECT 4 5 13 +CONECT 5 6 6 14 +CONECT 6 7 15 +CONECT 7 8 8 16 +CONECT 8 9 +CONECT 9 17 +END diff --git a/structures_3d/LHGVFZTZFXWLCP-UHFFFAOYSA-N.sdf b/structures_3d/LHGVFZTZFXWLCP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3d77ed5f63e1ebc9775f345e68e1d3a159fe24b1 --- /dev/null +++ b/structures_3d/LHGVFZTZFXWLCP-UHFFFAOYSA-N.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 2.6312 -0.8130 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8290 0.3033 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4703 0.1274 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1866 -1.0651 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5835 -1.1353 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3349 -0.0161 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6933 1.1794 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2994 1.2453 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3323 2.4203 -0.6843 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4270 -1.1366 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4983 -1.6369 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6790 -0.5008 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3586 -1.9599 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0844 -2.0679 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4199 -0.0762 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2892 2.0440 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3346 3.0881 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 8 3 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 4 13 1 0 + 5 14 1 0 + 6 15 1 0 + 7 16 1 0 + 9 17 1 0 +M END diff --git a/structures_3d/LHGVFZTZFXWLCP-UHFFFAOYSA-N.xyz b/structures_3d/LHGVFZTZFXWLCP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ef784644d5889bf424d951a68fa81780f9dc5ab4 --- /dev/null +++ b/structures_3d/LHGVFZTZFXWLCP-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C 2.631207 -0.813034 0.342593 +O 1.828988 0.303324 -0.012303 +C 0.470304 0.127422 -0.017415 +C -0.186600 -1.065139 0.299484 +C -1.583475 -1.135327 0.262316 +C -2.334926 -0.016073 -0.091325 +C -1.693269 1.179355 -0.409678 +C -0.299383 1.245250 -0.371395 +O 0.332338 2.420344 -0.684296 +H 2.427016 -1.136561 1.368589 +H 2.498307 -1.636885 -0.366375 +H 3.678968 -0.500786 0.295600 +H 0.358559 -1.959858 0.579896 +H -2.084362 -2.067932 0.510663 +H -3.419880 -0.076239 -0.118566 +H -2.289213 2.044009 -0.683512 +H -0.334580 3.088129 -0.904277 diff --git a/structures_3d/LHXDLQBQYFFVNW-UHFFFAOYSA-N.pdb b/structures_3d/LHXDLQBQYFFVNW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..29fedb9d272899d610ad10a58731656eed06708f --- /dev/null +++ b/structures_3d/LHXDLQBQYFFVNW-UHFFFAOYSA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 -1.956 -0.819 1.150 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.217 0.115 0.195 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.472 -0.613 -0.974 1.00 0.00 C +HETATM 4 C4 UNL 1 0.388 -1.795 -0.469 1.00 0.00 C +HETATM 5 C5 UNL 1 1.521 -1.102 0.316 1.00 0.00 C +HETATM 6 C6 UNL 1 1.253 0.390 0.054 1.00 0.00 C +HETATM 7 C7 UNL 1 0.644 0.376 -1.350 1.00 0.00 C +HETATM 8 C8 UNL 1 0.006 0.741 0.863 1.00 0.00 C +HETATM 9 O1 UNL 1 -0.011 1.394 1.896 1.00 0.00 O +HETATM 10 C9 UNL 1 2.427 1.315 0.256 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.165 1.204 -0.313 1.00 0.00 C +HETATM 12 H1 UNL 1 -2.538 -0.248 1.884 1.00 0.00 H +HETATM 13 H2 UNL 1 -1.274 -1.447 1.733 1.00 0.00 H +HETATM 14 H3 UNL 1 -2.649 -1.469 0.606 1.00 0.00 H +HETATM 15 H4 UNL 1 -1.129 -0.890 -1.802 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.161 -2.520 0.136 1.00 0.00 H +HETATM 17 H6 UNL 1 0.813 -2.340 -1.321 1.00 0.00 H +HETATM 18 H7 UNL 1 2.496 -1.419 -0.071 1.00 0.00 H +HETATM 19 H8 UNL 1 1.474 -1.352 1.381 1.00 0.00 H +HETATM 20 H9 UNL 1 1.328 -0.020 -2.110 1.00 0.00 H +HETATM 21 H10 UNL 1 0.278 1.352 -1.682 1.00 0.00 H +HETATM 22 H11 UNL 1 2.800 1.256 1.284 1.00 0.00 H +HETATM 23 H12 UNL 1 3.251 1.061 -0.418 1.00 0.00 H +HETATM 24 H13 UNL 1 2.145 2.357 0.069 1.00 0.00 H +HETATM 25 H14 UNL 1 -2.643 1.728 0.524 1.00 0.00 H +HETATM 26 H15 UNL 1 -2.956 0.772 -0.935 1.00 0.00 H +HETATM 27 H16 UNL 1 -1.653 1.971 -0.902 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 8 11 +CONECT 3 4 7 15 +CONECT 4 5 16 17 +CONECT 5 6 18 19 +CONECT 6 7 8 10 +CONECT 7 20 21 +CONECT 8 9 9 +CONECT 10 22 23 24 +CONECT 11 25 26 27 +END diff --git a/structures_3d/LHXDLQBQYFFVNW-UHFFFAOYSA-N.sdf b/structures_3d/LHXDLQBQYFFVNW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..62656948cfb69bc8a932504745c0f049f96fdc33 --- /dev/null +++ b/structures_3d/LHXDLQBQYFFVNW-UHFFFAOYSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 27 28 0 0 0 0 0 0 0 0999 V2000 + -1.9564 -0.8187 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2165 0.1151 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4717 -0.6135 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3884 -1.7946 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5212 -1.1020 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2535 0.3905 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6436 0.3761 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0060 0.7406 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0112 1.3941 1.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4267 1.3149 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1653 1.2043 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5384 -0.2479 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2741 -1.4465 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6488 -1.4690 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1288 -0.8905 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1606 -2.5202 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8133 -2.3399 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4962 -1.4186 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4738 -1.3521 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3276 -0.0195 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2783 1.3522 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7996 1.2563 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2511 1.0615 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1450 2.3569 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6427 1.7277 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9562 0.7719 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6534 1.9710 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 6 10 1 0 + 2 11 1 0 + 8 2 1 0 + 7 3 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 7 20 1 0 + 7 21 1 0 + 10 22 1 0 + 10 23 1 0 + 10 24 1 0 + 11 25 1 0 + 11 26 1 0 + 11 27 1 0 +M END diff --git a/structures_3d/LHXDLQBQYFFVNW-UHFFFAOYSA-N.xyz b/structures_3d/LHXDLQBQYFFVNW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..370047e4cd8296f8acb3691901c3423a432d97a5 --- /dev/null +++ b/structures_3d/LHXDLQBQYFFVNW-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C -1.956446 -0.818734 1.150485 +C -1.216547 0.115058 0.194975 +C -0.471711 -0.613484 -0.973648 +C 0.388381 -1.794599 -0.469210 +C 1.521157 -1.101953 0.315711 +C 1.253498 0.390497 0.054278 +C 0.643649 0.376078 -1.350026 +C 0.006043 0.740643 0.863493 +O -0.011186 1.394082 1.895986 +C 2.426710 1.314859 0.256102 +C -2.165305 1.204272 -0.313017 +H -2.538426 -0.247854 1.883574 +H -1.274116 -1.446542 1.732673 +H -2.648763 -1.468965 0.605566 +H -1.128847 -0.890475 -1.801990 +H -0.160577 -2.520168 0.135667 +H 0.813347 -2.339929 -1.321029 +H 2.496215 -1.418591 -0.070859 +H 1.473801 -1.352121 1.381332 +H 1.327599 -0.019522 -2.109908 +H 0.278295 1.352202 -1.681664 +H 2.799559 1.256306 1.284343 +H 3.251053 1.061474 -0.418427 +H 2.144965 2.356868 0.069475 +H -2.642697 1.727746 0.523612 +H -2.956215 0.771855 -0.935242 +H -1.653436 1.970998 -0.902251 diff --git a/structures_3d/LIEYQRAJSZVZKO-UHFFFAOYSA-N.pdb b/structures_3d/LIEYQRAJSZVZKO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0a1e32548f2aaee8ce49b5f6389a673f42a8d940 --- /dev/null +++ b/structures_3d/LIEYQRAJSZVZKO-UHFFFAOYSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 -3.958 -1.545 -0.990 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.000 -1.186 -1.951 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.739 -0.722 -1.562 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.446 -0.624 -0.210 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.408 -0.984 0.731 1.00 0.00 C +HETATM 6 C6 UNL 1 -3.665 -1.445 0.371 1.00 0.00 C +HETATM 7 CL1 UNL 1 -4.865 -1.901 1.509 1.00 0.00 CL +HETATM 8 C7 UNL 1 -1.839 -0.800 2.070 1.00 0.00 C +HETATM 9 O1 UNL 1 -2.361 -1.016 3.143 1.00 0.00 O +HETATM 10 O2 UNL 1 -0.559 -0.340 1.896 1.00 0.00 O +HETATM 11 C8 UNL 1 -0.216 -0.149 0.500 1.00 0.00 C +HETATM 12 C9 UNL 1 0.005 1.376 0.320 1.00 0.00 C +HETATM 13 C10 UNL 1 1.151 1.791 -0.379 1.00 0.00 C +HETATM 14 C11 UNL 1 1.436 3.155 -0.622 1.00 0.00 C +HETATM 15 C12 UNL 1 0.586 4.145 -0.143 1.00 0.00 C +HETATM 16 C13 UNL 1 -0.567 3.780 0.543 1.00 0.00 C +HETATM 17 C14 UNL 1 -0.873 2.414 0.759 1.00 0.00 C +HETATM 18 CL2 UNL 1 -2.399 2.097 1.526 1.00 0.00 CL +HETATM 19 CL3 UNL 1 -1.603 5.071 1.091 1.00 0.00 CL +HETATM 20 O3 UNL 1 0.875 5.468 -0.363 1.00 0.00 O +HETATM 21 I1 UNL 1 3.146 3.738 -1.730 1.00 0.00 I +HETATM 22 O4 UNL 1 2.033 0.899 -0.916 1.00 0.00 O +HETATM 23 C15 UNL 1 2.116 -0.380 -0.434 1.00 0.00 C +HETATM 24 C16 UNL 1 1.046 -1.018 0.232 1.00 0.00 C +HETATM 25 C17 UNL 1 1.253 -2.401 0.574 1.00 0.00 C +HETATM 26 C18 UNL 1 2.509 -3.037 0.336 1.00 0.00 C +HETATM 27 C19 UNL 1 3.542 -2.346 -0.303 1.00 0.00 C +HETATM 28 C20 UNL 1 3.338 -1.034 -0.711 1.00 0.00 C +HETATM 29 I2 UNL 1 4.901 -0.042 -1.758 1.00 0.00 I +HETATM 30 O5 UNL 1 4.753 -2.937 -0.555 1.00 0.00 O +HETATM 31 I3 UNL 1 2.998 -5.064 0.905 1.00 0.00 I +HETATM 32 I4 UNL 1 -0.311 -3.668 1.340 1.00 0.00 I +HETATM 33 CL4 UNL 1 -0.610 -0.289 -2.779 1.00 0.00 CL +HETATM 34 H1 UNL 1 -4.932 -1.903 -1.317 1.00 0.00 H +HETATM 35 H2 UNL 1 -3.251 -1.272 -3.008 1.00 0.00 H +HETATM 36 H3 UNL 1 0.175 6.011 0.047 1.00 0.00 H +HETATM 37 H4 UNL 1 4.740 -3.845 -0.204 1.00 0.00 H +CONECT 1 2 2 6 34 +CONECT 2 3 35 +CONECT 3 4 4 33 +CONECT 4 5 11 +CONECT 5 6 6 8 +CONECT 6 7 +CONECT 8 9 9 10 +CONECT 10 11 +CONECT 11 12 24 +CONECT 12 13 13 17 +CONECT 13 14 22 +CONECT 14 15 15 21 +CONECT 15 16 20 +CONECT 16 17 17 19 +CONECT 17 18 +CONECT 20 36 +CONECT 22 23 +CONECT 23 24 24 28 +CONECT 24 25 +CONECT 25 26 26 32 +CONECT 26 27 31 +CONECT 27 28 28 30 +CONECT 28 29 +CONECT 30 37 +END diff --git a/structures_3d/LIEYQRAJSZVZKO-UHFFFAOYSA-N.sdf b/structures_3d/LIEYQRAJSZVZKO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2071f58726666ebccd24132d41b1d1f4e8a67008 --- /dev/null +++ b/structures_3d/LIEYQRAJSZVZKO-UHFFFAOYSA-N.sdf @@ -0,0 +1,83 @@ + + RDKit 3D + + 37 41 0 0 0 0 0 0 0 0999 V2000 + -3.9576 -1.5448 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9995 -1.1863 -1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7393 -0.7223 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4463 -0.6238 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4082 -0.9837 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6646 -1.4447 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8646 -1.9007 1.5093 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8391 -0.8001 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3611 -1.0156 3.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5590 -0.3401 1.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2160 -0.1490 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0051 1.3762 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1507 1.7909 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4362 3.1554 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5856 4.1451 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5673 3.7798 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8731 2.4141 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3986 2.0974 1.5263 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6030 5.0709 1.0905 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8749 5.4681 -0.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1459 3.7380 -1.7301 I 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0331 0.8986 -0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1165 -0.3800 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0461 -1.0176 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2527 -2.4012 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5093 -3.0371 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5416 -2.3459 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3378 -1.0340 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9011 -0.0424 -1.7575 I 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7532 -2.9367 -0.5549 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9979 -5.0635 0.9046 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3115 -3.6675 1.3399 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6098 -0.2885 -2.7788 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9324 -1.9031 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2511 -1.2720 -3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1747 6.0114 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7396 -3.8451 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 16 19 1 0 + 15 20 1 0 + 14 21 1 0 + 13 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 27 30 1 0 + 26 31 1 0 + 25 32 1 0 + 3 33 1 0 + 6 1 1 0 + 11 4 1 0 + 24 11 1 0 + 17 12 1 0 + 28 23 1 0 + 1 34 1 0 + 2 35 1 0 + 20 36 1 0 + 30 37 1 0 +M END diff --git a/structures_3d/LIEYQRAJSZVZKO-UHFFFAOYSA-N.xyz b/structures_3d/LIEYQRAJSZVZKO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..91510059749742953e19b5d49a20510e4be83af8 --- /dev/null +++ b/structures_3d/LIEYQRAJSZVZKO-UHFFFAOYSA-N.xyz @@ -0,0 +1,39 @@ +37 + +C -3.957567 -1.544835 -0.990284 +C -2.999529 -1.186285 -1.951355 +C -1.739261 -0.722316 -1.561691 +C -1.446336 -0.623821 -0.210080 +C -2.408245 -0.983654 0.731368 +C -3.664585 -1.444750 0.370859 +Cl -4.864631 -1.900727 1.509318 +C -1.839069 -0.800088 2.070384 +O -2.361086 -1.015592 3.143317 +O -0.558982 -0.340070 1.895983 +C -0.215976 -0.149035 0.499809 +C 0.005111 1.376174 0.320160 +C 1.150745 1.790875 -0.378592 +C 1.436231 3.155396 -0.621744 +C 0.585566 4.145096 -0.143465 +C -0.567279 3.779772 0.543376 +C -0.873056 2.414145 0.758932 +Cl -2.398633 2.097446 1.526327 +Cl -1.603021 5.070941 1.090504 +O 0.874918 5.468067 -0.362525 +I 3.145913 3.737995 -1.730112 +O 2.033134 0.898579 -0.915727 +C 2.116474 -0.380005 -0.433655 +C 1.046076 -1.017641 0.231859 +C 1.252702 -2.401221 0.573884 +C 2.509320 -3.037071 0.335557 +C 3.541579 -2.345873 -0.303328 +C 3.337760 -1.034021 -0.711106 +I 4.901076 -0.042415 -1.757545 +O 4.753223 -2.936747 -0.554906 +I 2.997867 -5.063537 0.904612 +I -0.311467 -3.667530 1.339897 +Cl -0.609759 -0.288534 -2.778750 +H -4.932436 -1.903054 -1.316761 +H -3.251059 -1.271978 -3.007509 +H 0.174720 6.011441 0.046510 +H 4.739561 -3.845128 -0.203914 diff --git a/structures_3d/LIIALPBMIOVAHH-UHFFFAOYSA-N.pdb b/structures_3d/LIIALPBMIOVAHH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..22f8bcf5357d2b471e693abbf2afcc90ff8f9758 --- /dev/null +++ b/structures_3d/LIIALPBMIOVAHH-UHFFFAOYSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 -3.826 -0.407 -0.522 1.00 0.00 C +HETATM 2 O1 UNL 1 -2.635 -1.182 -0.475 1.00 0.00 O +HETATM 3 C2 UNL 1 -1.459 -0.503 -0.313 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.320 0.883 -0.189 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.052 1.459 -0.027 1.00 0.00 C +HETATM 6 C5 UNL 1 1.085 0.652 0.011 1.00 0.00 C +HETATM 7 C6 UNL 1 2.420 1.202 0.177 1.00 0.00 C +HETATM 8 C7 UNL 1 3.471 0.377 0.207 1.00 0.00 C +HETATM 9 C8 UNL 1 3.334 -1.084 0.077 1.00 0.00 C +HETATM 10 O2 UNL 1 2.049 -1.585 -0.080 1.00 0.00 O +HETATM 11 C9 UNL 1 0.933 -0.726 -0.113 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.321 -1.310 -0.274 1.00 0.00 C +HETATM 13 O3 UNL 1 4.323 -1.808 0.109 1.00 0.00 O +HETATM 14 H1 UNL 1 -3.983 0.133 0.418 1.00 0.00 H +HETATM 15 H2 UNL 1 -4.667 -1.095 -0.653 1.00 0.00 H +HETATM 16 H3 UNL 1 -3.819 0.278 -1.376 1.00 0.00 H +HETATM 17 H4 UNL 1 -2.179 1.546 -0.214 1.00 0.00 H +HETATM 18 H5 UNL 1 0.030 2.539 0.067 1.00 0.00 H +HETATM 19 H6 UNL 1 2.544 2.275 0.275 1.00 0.00 H +HETATM 20 H7 UNL 1 4.483 0.745 0.329 1.00 0.00 H +HETATM 21 H8 UNL 1 -0.412 -2.388 -0.369 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 +CONECT 3 4 12 12 +CONECT 4 5 5 17 +CONECT 5 6 18 +CONECT 6 7 11 11 +CONECT 7 8 8 19 +CONECT 8 9 20 +CONECT 9 10 13 13 +CONECT 10 11 +CONECT 11 12 +CONECT 12 21 +END diff --git a/structures_3d/LIIALPBMIOVAHH-UHFFFAOYSA-N.sdf b/structures_3d/LIIALPBMIOVAHH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..606299fbec122c394fd3f9cb0e0e9db466952d32 --- /dev/null +++ b/structures_3d/LIIALPBMIOVAHH-UHFFFAOYSA-N.sdf @@ -0,0 +1,48 @@ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -3.8265 -0.4072 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6347 -1.1815 -0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4587 -0.5030 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3203 0.8828 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0520 1.4588 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0854 0.6521 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4201 1.2024 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4711 0.3773 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3344 -1.0845 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0494 -1.5848 -0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9334 -0.7258 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3207 -1.3102 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3228 -1.8085 0.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9826 0.1334 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6672 -1.0950 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8190 0.2776 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1795 1.5455 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0301 2.5390 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5444 2.2751 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4826 0.7450 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4125 -2.3885 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 9 13 2 0 + 12 3 2 0 + 11 6 2 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 4 17 1 0 + 5 18 1 0 + 7 19 1 0 + 8 20 1 0 + 12 21 1 0 +M END diff --git a/structures_3d/LIIALPBMIOVAHH-UHFFFAOYSA-N.xyz b/structures_3d/LIIALPBMIOVAHH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cb74cfee377ff83dcec726f3e8d483987af21b30 --- /dev/null +++ b/structures_3d/LIIALPBMIOVAHH-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C -3.826469 -0.407190 -0.521518 +O -2.634687 -1.181527 -0.475089 +C -1.458650 -0.503017 -0.313319 +C -1.320273 0.882799 -0.189300 +C -0.052025 1.458830 -0.027363 +C 1.085373 0.652058 0.011485 +C 2.420061 1.202439 0.177414 +C 3.471061 0.377344 0.206911 +C 3.334362 -1.084468 0.076939 +O 2.049391 -1.584842 -0.080435 +C 0.933353 -0.725778 -0.113133 +C -0.320672 -1.310232 -0.274451 +O 4.322827 -1.808477 0.108859 +H -3.982604 0.133396 0.417852 +H -4.667216 -1.095043 -0.653465 +H -3.819041 0.277572 -1.375963 +H -2.179489 1.545514 -0.214365 +H 0.030136 2.539029 0.066960 +H 2.544416 2.275071 0.274975 +H 4.482608 0.744985 0.328688 +H -0.412460 -2.388463 -0.369494 diff --git a/structures_3d/LJJLQDCYNCTNOE-UHFFFAOYSA-N.pdb b/structures_3d/LJJLQDCYNCTNOE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e29101b26817652b8ee0a45dd7988b0dfccf15aa --- /dev/null +++ b/structures_3d/LJJLQDCYNCTNOE-UHFFFAOYSA-N.pdb @@ -0,0 +1,69 @@ +HETATM 1 O1 UNL 1 -2.126 2.113 -1.569 1.00 0.00 O +HETATM 2 C1 UNL 1 -1.065 2.146 -0.970 1.00 0.00 C +HETATM 3 O2 UNL 1 -0.273 3.226 -0.793 1.00 0.00 O +HETATM 4 C2 UNL 1 -0.769 4.426 -1.399 1.00 0.00 C +HETATM 5 C3 UNL 1 -0.488 0.938 -0.299 1.00 0.00 C +HETATM 6 C4 UNL 1 0.876 0.938 0.068 1.00 0.00 C +HETATM 7 C5 UNL 1 1.476 -0.183 0.661 1.00 0.00 C +HETATM 8 C6 UNL 1 2.929 -0.167 1.094 1.00 0.00 C +HETATM 9 N1 UNL 1 3.841 0.205 -0.017 1.00 0.00 N1+ +HETATM 10 C7 UNL 1 4.060 -0.675 -1.025 1.00 0.00 C +HETATM 11 C8 UNL 1 4.925 -0.360 -2.067 1.00 0.00 C +HETATM 12 C9 UNL 1 5.577 0.866 -2.063 1.00 0.00 C +HETATM 13 C10 UNL 1 5.356 1.752 -1.017 1.00 0.00 C +HETATM 14 C11 UNL 1 4.483 1.398 0.005 1.00 0.00 C +HETATM 15 C12 UNL 1 0.680 -1.312 0.888 1.00 0.00 C +HETATM 16 C13 UNL 1 -0.677 -1.327 0.529 1.00 0.00 C +HETATM 17 C14 UNL 1 -1.295 -0.206 -0.057 1.00 0.00 C +HETATM 18 C15 UNL 1 -2.771 -0.206 -0.446 1.00 0.00 C +HETATM 19 N2 UNL 1 -3.545 -1.363 0.081 1.00 0.00 N1+ +HETATM 20 C16 UNL 1 -4.047 -1.314 1.339 1.00 0.00 C +HETATM 21 C17 UNL 1 -4.803 -2.367 1.841 1.00 0.00 C +HETATM 22 C18 UNL 1 -5.056 -3.468 1.034 1.00 0.00 C +HETATM 23 C19 UNL 1 -4.556 -3.495 -0.261 1.00 0.00 C +HETATM 24 C20 UNL 1 -3.804 -2.422 -0.724 1.00 0.00 C +HETATM 25 H1 UNL 1 -0.065 5.232 -1.178 1.00 0.00 H +HETATM 26 H2 UNL 1 -1.745 4.690 -0.981 1.00 0.00 H +HETATM 27 H3 UNL 1 -0.831 4.304 -2.485 1.00 0.00 H +HETATM 28 H4 UNL 1 1.476 1.830 -0.117 1.00 0.00 H +HETATM 29 H5 UNL 1 3.062 0.540 1.920 1.00 0.00 H +HETATM 30 H6 UNL 1 3.258 -1.153 1.444 1.00 0.00 H +HETATM 31 H7 UNL 1 3.539 -1.628 -0.988 1.00 0.00 H +HETATM 32 H8 UNL 1 5.098 -1.068 -2.875 1.00 0.00 H +HETATM 33 H9 UNL 1 6.262 1.127 -2.869 1.00 0.00 H +HETATM 34 H10 UNL 1 5.869 2.712 -0.997 1.00 0.00 H +HETATM 35 H11 UNL 1 4.295 2.064 0.842 1.00 0.00 H +HETATM 36 H12 UNL 1 1.098 -2.204 1.359 1.00 0.00 H +HETATM 37 H13 UNL 1 -1.230 -2.243 0.733 1.00 0.00 H +HETATM 38 H14 UNL 1 -3.278 0.680 -0.045 1.00 0.00 H +HETATM 39 H15 UNL 1 -2.873 -0.224 -1.537 1.00 0.00 H +HETATM 40 H16 UNL 1 -3.837 -0.430 1.935 1.00 0.00 H +HETATM 41 H17 UNL 1 -5.204 -2.326 2.852 1.00 0.00 H +HETATM 42 H18 UNL 1 -5.655 -4.299 1.409 1.00 0.00 H +HETATM 43 H19 UNL 1 -4.762 -4.345 -0.909 1.00 0.00 H +HETATM 44 H20 UNL 1 -3.406 -2.402 -1.735 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 5 +CONECT 3 4 +CONECT 4 25 26 27 +CONECT 5 6 17 17 +CONECT 6 7 7 28 +CONECT 7 8 15 +CONECT 8 9 29 30 +CONECT 9 10 10 14 +CONECT 10 11 31 +CONECT 11 12 12 32 +CONECT 12 13 33 +CONECT 13 14 14 34 +CONECT 14 35 +CONECT 15 16 16 36 +CONECT 16 17 37 +CONECT 17 18 +CONECT 18 19 38 39 +CONECT 19 20 20 24 +CONECT 20 21 40 +CONECT 21 22 22 41 +CONECT 22 23 42 +CONECT 23 24 24 43 +CONECT 24 44 +END diff --git a/structures_3d/LJJLQDCYNCTNOE-UHFFFAOYSA-N.sdf b/structures_3d/LJJLQDCYNCTNOE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a767ab1ef415aeeee88395254d3054f9fbf2df05 --- /dev/null +++ b/structures_3d/LJJLQDCYNCTNOE-UHFFFAOYSA-N.sdf @@ -0,0 +1,96 @@ + + RDKit 3D + + 44 46 0 0 0 0 0 0 0 0999 V2000 + -2.1262 2.1128 -1.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0653 2.1456 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2729 3.2258 -0.7929 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7693 4.4256 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4885 0.9380 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8765 0.9378 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4761 -0.1831 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9291 -0.1672 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8408 0.2046 -0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0601 -0.6748 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9250 -0.3598 -2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5765 0.8660 -2.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3559 1.7519 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4831 1.3978 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6796 -1.3117 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6769 -1.3267 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2948 -0.2058 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7705 -0.2057 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5448 -1.3626 0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0469 -1.3143 1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8029 -2.3670 1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0560 -3.4685 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5556 -3.4952 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8039 -2.4218 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0648 5.2321 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7452 4.6900 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8310 4.3039 -2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4756 1.8297 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0623 0.5397 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2584 -1.1530 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5394 -1.6276 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0979 -1.0676 -2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2620 1.1273 -2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8690 2.7120 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2948 2.0643 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0979 -2.2035 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2304 -2.2434 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2780 0.6798 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8726 -0.2241 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8371 -0.4300 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2039 -2.3260 2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6546 -4.2985 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7616 -4.3451 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4063 -2.4019 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 7 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 17 5 2 0 + 14 9 1 0 + 24 19 1 0 + 4 25 1 0 + 4 26 1 0 + 4 27 1 0 + 6 28 1 0 + 8 29 1 0 + 8 30 1 0 + 10 31 1 0 + 11 32 1 0 + 12 33 1 0 + 13 34 1 0 + 14 35 1 0 + 15 36 1 0 + 16 37 1 0 + 18 38 1 0 + 18 39 1 0 + 20 40 1 0 + 21 41 1 0 + 22 42 1 0 + 23 43 1 0 + 24 44 1 0 +M CHG 2 9 1 19 1 +M END diff --git a/structures_3d/LJJLQDCYNCTNOE-UHFFFAOYSA-N.xyz b/structures_3d/LJJLQDCYNCTNOE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7d56fd907a9ecf10624bc48a354bcff60431d0b5 --- /dev/null +++ b/structures_3d/LJJLQDCYNCTNOE-UHFFFAOYSA-N.xyz @@ -0,0 +1,46 @@ +44 + +O -2.126158 2.112821 -1.569384 +C -1.065343 2.145551 -0.969937 +O -0.272884 3.225798 -0.792876 +C -0.769329 4.425633 -1.399152 +C -0.488482 0.938031 -0.298795 +C 0.876456 0.937805 0.067621 +C 1.476078 -0.183142 0.660938 +C 2.929134 -0.167210 1.093686 +N 3.840766 0.204598 -0.017425 +C 4.060052 -0.674764 -1.025456 +C 4.924997 -0.359842 -2.066506 +C 5.576512 0.866042 -2.063121 +C 5.355912 1.751936 -1.017356 +C 4.483095 1.397797 0.004943 +C 0.679597 -1.311666 0.888058 +C -0.676864 -1.326716 0.529435 +C -1.294752 -0.205785 -0.056866 +C -2.770536 -0.205714 -0.446305 +N -3.544811 -1.362644 0.080781 +C -4.046876 -1.314309 1.339321 +C -4.802913 -2.367028 1.840695 +C -5.055982 -3.468461 1.034164 +C -4.555595 -3.495163 -0.260834 +C -3.803900 -2.421760 -0.724335 +H -0.064794 5.232102 -1.177894 +H -1.745225 4.690048 -0.980555 +H -0.830988 4.303890 -2.484668 +H 1.475590 1.829708 -0.116875 +H 3.062301 0.539743 1.920053 +H 3.258397 -1.152961 1.443886 +H 3.539354 -1.627557 -0.988401 +H 5.097877 -1.067624 -2.875009 +H 6.262039 1.127269 -2.869357 +H 5.869019 2.712037 -0.997339 +H 4.294805 2.064339 0.842222 +H 1.097944 -2.203545 1.358905 +H -1.230404 -2.243410 0.732762 +H -3.278002 0.679805 -0.045163 +H -2.872649 -0.224098 -1.537146 +H -3.837100 -0.429959 1.934866 +H -5.203852 -2.326009 2.851853 +H -5.654614 -4.298513 1.409408 +H -4.761579 -4.345145 -0.908901 +H -3.406295 -2.401929 -1.735463 diff --git a/structures_3d/LJOODBDWMQKMFB-UHFFFAOYSA-N.pdb b/structures_3d/LJOODBDWMQKMFB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..97b0b016621fe10824bfa69ad08cde85a253c57d --- /dev/null +++ b/structures_3d/LJOODBDWMQKMFB-UHFFFAOYSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 -2.324 -0.033 0.524 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.782 -1.171 -0.336 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.255 -1.229 -0.299 1.00 0.00 C +HETATM 4 C4 UNL 1 0.368 0.120 -0.691 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.185 1.265 0.173 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.712 1.308 0.133 1.00 0.00 C +HETATM 7 C7 UNL 1 1.905 0.082 -0.718 1.00 0.00 C +HETATM 8 C8 UNL 1 2.593 -0.186 0.598 1.00 0.00 C +HETATM 9 O1 UNL 1 2.092 -0.379 1.691 1.00 0.00 O +HETATM 10 O2 UNL 1 3.935 -0.198 0.457 1.00 0.00 O +HETATM 11 H1 UNL 1 -3.414 0.016 0.425 1.00 0.00 H +HETATM 12 H2 UNL 1 -2.108 -0.239 1.580 1.00 0.00 H +HETATM 13 H3 UNL 1 -2.195 -2.125 0.012 1.00 0.00 H +HETATM 14 H4 UNL 1 -2.117 -1.037 -1.372 1.00 0.00 H +HETATM 15 H5 UNL 1 0.092 -2.013 -0.981 1.00 0.00 H +HETATM 16 H6 UNL 1 0.059 -1.523 0.709 1.00 0.00 H +HETATM 17 H7 UNL 1 0.055 0.324 -1.725 1.00 0.00 H +HETATM 18 H8 UNL 1 0.212 2.224 -0.181 1.00 0.00 H +HETATM 19 H9 UNL 1 0.134 1.154 1.215 1.00 0.00 H +HETATM 20 H10 UNL 1 -2.043 1.580 -0.877 1.00 0.00 H +HETATM 21 H11 UNL 1 -2.075 2.091 0.808 1.00 0.00 H +HETATM 22 H12 UNL 1 2.275 1.045 -1.090 1.00 0.00 H +HETATM 23 H13 UNL 1 2.226 -0.697 -1.420 1.00 0.00 H +HETATM 24 H14 UNL 1 4.264 -0.378 1.363 1.00 0.00 H +CONECT 1 2 6 11 12 +CONECT 2 3 13 14 +CONECT 3 4 15 16 +CONECT 4 5 7 17 +CONECT 5 6 18 19 +CONECT 6 20 21 +CONECT 7 8 22 23 +CONECT 8 9 9 10 +CONECT 10 24 +END diff --git a/structures_3d/LJOODBDWMQKMFB-UHFFFAOYSA-N.sdf b/structures_3d/LJOODBDWMQKMFB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b7e55621d9bbe73d3ae4c00beba463c67e794561 --- /dev/null +++ b/structures_3d/LJOODBDWMQKMFB-UHFFFAOYSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -2.3239 -0.0335 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7818 -1.1711 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2553 -1.2287 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3681 0.1201 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1849 1.2649 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7118 1.3081 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9046 0.0818 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5926 -0.1863 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0919 -0.3786 1.6911 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9347 -0.1976 0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4141 0.0161 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1077 -0.2391 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1945 -2.1249 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1167 -1.0372 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0923 -2.0131 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0586 -1.5230 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0553 0.3245 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2120 2.2240 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1342 1.1540 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0428 1.5797 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0755 2.0905 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2748 1.0447 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2256 -0.6975 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2641 -0.3780 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 6 1 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 10 24 1 0 +M END diff --git a/structures_3d/LJOODBDWMQKMFB-UHFFFAOYSA-N.xyz b/structures_3d/LJOODBDWMQKMFB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7f9419fc6e17a3d483e6a8eb5d43cb3e4c5df2db --- /dev/null +++ b/structures_3d/LJOODBDWMQKMFB-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -2.323878 -0.033476 0.524397 +C -1.781789 -1.171073 -0.335795 +C -0.255285 -1.228699 -0.298513 +C 0.368094 0.120105 -0.690568 +C -0.184874 1.264902 0.172710 +C -1.711784 1.308103 0.132698 +C 1.904583 0.081845 -0.717693 +C 2.592579 -0.186262 0.598260 +O 2.091874 -0.378635 1.691136 +O 3.934718 -0.197571 0.457492 +H -3.414054 0.016063 0.425145 +H -2.107706 -0.239063 1.580024 +H -2.194501 -2.124908 0.011766 +H -2.116689 -1.037196 -1.371797 +H 0.092309 -2.013080 -0.981261 +H 0.058622 -1.523019 0.708959 +H 0.055302 0.324475 -1.725306 +H 0.211955 2.224042 -0.180557 +H 0.134210 1.154026 1.214848 +H -2.042795 1.579662 -0.877287 +H -2.075471 2.090501 0.808357 +H 2.274826 1.044712 -1.090375 +H 2.225630 -0.697475 -1.419600 +H 4.264123 -0.377978 1.362961 diff --git a/structures_3d/LJQLCJWAZJINEB-UHFFFAOYSA-N.pdb b/structures_3d/LJQLCJWAZJINEB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ac421178ed60089435647156d9b6a327d31322e7 --- /dev/null +++ b/structures_3d/LJQLCJWAZJINEB-UHFFFAOYSA-N.pdb @@ -0,0 +1,11 @@ +HETATM 1 F1 UNL 1 0.034 -1.198 -0.807 1.00 0.00 F +HETATM 2 P1 UNL 1 0.183 0.251 0.001 1.00 0.00 P1- +HETATM 3 F2 UNL 1 1.729 0.778 -0.342 1.00 0.00 F +HETATM 4 F3 UNL 1 -1.106 -0.162 0.956 1.00 0.00 F +HETATM 5 F4 UNL 1 1.095 -0.498 1.180 1.00 0.00 F +HETATM 6 F5 UNL 1 -0.945 1.454 -0.166 1.00 0.00 F +HETATM 7 F6 UNL 1 -0.990 -0.625 -0.822 1.00 0.00 F +CONECT 1 2 +CONECT 2 3 4 5 6 +CONECT 2 7 +END diff --git a/structures_3d/LJQLCJWAZJINEB-UHFFFAOYSA-N.sdf b/structures_3d/LJQLCJWAZJINEB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..96348f44a3d12f4e5df35ee275ed8915fbd21e2d --- /dev/null +++ b/structures_3d/LJQLCJWAZJINEB-UHFFFAOYSA-N.sdf @@ -0,0 +1,19 @@ + + RDKit 3D + + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0336 -1.1982 -0.8071 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1831 0.2510 0.0006 P 0 0 0 0 0 6 0 0 0 0 0 0 + 1.7292 0.7779 -0.3419 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1061 -0.1624 0.9564 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0952 -0.4980 1.1803 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9447 1.4545 -0.1660 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9903 -0.6247 -0.8223 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 2 6 1 0 + 2 7 1 0 +M CHG 1 2 -1 +M END diff --git a/structures_3d/LJQLCJWAZJINEB-UHFFFAOYSA-N.xyz b/structures_3d/LJQLCJWAZJINEB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..10be99d6703683184ea19f55c302f267a0475923 --- /dev/null +++ b/structures_3d/LJQLCJWAZJINEB-UHFFFAOYSA-N.xyz @@ -0,0 +1,9 @@ +7 + +F 0.033627 -1.198184 -0.807053 +P 0.183148 0.250954 0.000573 +F 1.729183 0.777940 -0.341869 +F -1.106133 -0.162426 0.956368 +F 1.095194 -0.498035 1.180304 +F -0.944696 1.454453 -0.166014 +F -0.990323 -0.624701 -0.822310 diff --git a/structures_3d/LKVFCSWBKOVHAH-UHFFFAOYSA-N.pdb b/structures_3d/LKVFCSWBKOVHAH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..282b966713642e7e9a0a668a448c54f062c84014 --- /dev/null +++ b/structures_3d/LKVFCSWBKOVHAH-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 2.112 0.697 -0.268 1.00 0.00 C +HETATM 2 C2 UNL 1 3.587 0.339 -0.203 1.00 0.00 C +HETATM 3 O1 UNL 1 1.362 -0.470 0.065 1.00 0.00 O +HETATM 4 C3 UNL 1 -0.001 -0.356 0.064 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.683 -1.530 0.397 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.078 -1.554 0.435 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.791 -0.401 0.137 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.129 0.776 -0.196 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.730 0.798 -0.233 1.00 0.00 C +HETATM 10 O2 UNL 1 -4.151 -0.463 0.184 1.00 0.00 O +HETATM 11 H1 UNL 1 1.907 1.499 0.450 1.00 0.00 H +HETATM 12 H2 UNL 1 1.869 1.029 -1.284 1.00 0.00 H +HETATM 13 H3 UNL 1 3.854 -0.013 0.798 1.00 0.00 H +HETATM 14 H4 UNL 1 4.209 1.204 -0.452 1.00 0.00 H +HETATM 15 H5 UNL 1 3.817 -0.474 -0.900 1.00 0.00 H +HETATM 16 H6 UNL 1 -0.123 -2.432 0.630 1.00 0.00 H +HETATM 17 H7 UNL 1 -2.603 -2.469 0.694 1.00 0.00 H +HETATM 18 H8 UNL 1 -2.678 1.683 -0.430 1.00 0.00 H +HETATM 19 H9 UNL 1 -0.241 1.729 -0.496 1.00 0.00 H +HETATM 20 H10 UNL 1 -4.510 0.409 -0.044 1.00 0.00 H +CONECT 1 2 3 11 12 +CONECT 2 13 14 15 +CONECT 3 4 +CONECT 4 5 9 9 +CONECT 5 6 6 16 +CONECT 6 7 17 +CONECT 7 8 8 10 +CONECT 8 9 18 +CONECT 9 19 +CONECT 10 20 +END diff --git a/structures_3d/LKVFCSWBKOVHAH-UHFFFAOYSA-N.sdf b/structures_3d/LKVFCSWBKOVHAH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ff17315ae4a5d07822c66cc449db83f3dab48e88 --- /dev/null +++ b/structures_3d/LKVFCSWBKOVHAH-UHFFFAOYSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.1125 0.6966 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5866 0.3393 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3623 -0.4697 0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0005 -0.3562 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6833 -1.5298 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0782 -1.5545 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7906 -0.4008 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1287 0.7763 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7296 0.7976 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1514 -0.4632 0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9073 1.4989 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8692 1.0286 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8544 -0.0133 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2086 1.2039 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8171 -0.4737 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1235 -2.4322 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6026 -2.4692 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6782 1.6826 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2410 1.7294 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5104 0.4095 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 9 4 2 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 2 15 1 0 + 5 16 1 0 + 6 17 1 0 + 8 18 1 0 + 9 19 1 0 + 10 20 1 0 +M END diff --git a/structures_3d/LKVFCSWBKOVHAH-UHFFFAOYSA-N.xyz b/structures_3d/LKVFCSWBKOVHAH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8148d3a016bed0d4a3e6feaee456311c43ffb621 --- /dev/null +++ b/structures_3d/LKVFCSWBKOVHAH-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 2.112475 0.696616 -0.267869 +C 3.586629 0.339336 -0.203386 +O 1.362272 -0.469710 0.064889 +C -0.000539 -0.356248 0.064071 +C -0.683269 -1.529824 0.397315 +C -2.078179 -1.554464 0.434651 +C -2.790647 -0.400814 0.137471 +C -2.128744 0.776271 -0.196266 +C -0.729615 0.797590 -0.232795 +O -4.151357 -0.463152 0.184278 +H 1.907329 1.498851 0.450337 +H 1.869216 1.028614 -1.283788 +H 3.854396 -0.013311 0.798177 +H 4.208605 1.203944 -0.451508 +H 3.817078 -0.473742 -0.899794 +H -0.123475 -2.432221 0.629717 +H -2.602554 -2.469229 0.694233 +H -2.678231 1.682622 -0.429968 +H -0.240960 1.729395 -0.496212 +H -4.510432 0.409474 -0.044461 diff --git a/structures_3d/LLEUXCDZPQOJMY-AAEUAGOBSA-N.pdb b/structures_3d/LLEUXCDZPQOJMY-AAEUAGOBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..edb3027896675cdd30e07dbbb45e8d0a12bc7ef7 --- /dev/null +++ b/structures_3d/LLEUXCDZPQOJMY-AAEUAGOBSA-N.pdb @@ -0,0 +1,65 @@ +HETATM 1 C1 UNL 1 -5.314 -1.553 -0.663 1.00 0.00 C +HETATM 2 C2 UNL 1 -6.331 -0.953 0.077 1.00 0.00 C +HETATM 3 C3 UNL 1 -6.114 0.250 0.754 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.841 0.827 0.663 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.802 0.252 -0.069 1.00 0.00 C +HETATM 6 C6 UNL 1 -4.048 -0.962 -0.744 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.658 1.104 0.069 1.00 0.00 C +HETATM 8 C8 UNL 1 -3.043 2.165 0.866 1.00 0.00 C +HETATM 9 N1 UNL 1 -4.354 1.987 1.216 1.00 0.00 N +HETATM 10 C9 UNL 1 -1.301 0.895 -0.527 1.00 0.00 C +HETATM 11 C10 UNL 1 -0.302 0.245 0.438 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.720 -1.188 0.741 1.00 0.00 C +HETATM 13 O1 UNL 1 -0.507 -2.155 0.021 1.00 0.00 O +HETATM 14 O2 UNL 1 -1.359 -1.332 1.917 1.00 0.00 O +HETATM 15 N2 UNL 1 1.040 0.169 -0.156 1.00 0.00 N +HETATM 16 C12 UNL 1 1.886 1.250 -0.184 1.00 0.00 C +HETATM 17 O3 UNL 1 1.582 2.343 0.290 1.00 0.00 O +HETATM 18 C13 UNL 1 3.245 0.990 -0.878 1.00 0.00 C +HETATM 19 C14 UNL 1 4.094 0.015 -0.056 1.00 0.00 C +HETATM 20 C15 UNL 1 5.432 -0.315 -0.722 1.00 0.00 C +HETATM 21 C16 UNL 1 6.188 -1.355 0.057 1.00 0.00 C +HETATM 22 O4 UNL 1 5.829 -1.926 1.073 1.00 0.00 O +HETATM 23 O5 UNL 1 7.380 -1.638 -0.503 1.00 0.00 O +HETATM 24 N3 UNL 1 3.954 2.272 -1.066 1.00 0.00 N +HETATM 25 H1 UNL 1 -5.505 -2.487 -1.184 1.00 0.00 H +HETATM 26 H2 UNL 1 -7.309 -1.426 0.127 1.00 0.00 H +HETATM 27 H3 UNL 1 -6.908 0.715 1.328 1.00 0.00 H +HETATM 28 H4 UNL 1 -3.266 -1.442 -1.325 1.00 0.00 H +HETATM 29 H5 UNL 1 -2.492 3.029 1.214 1.00 0.00 H +HETATM 30 H6 UNL 1 -4.891 2.614 1.799 1.00 0.00 H +HETATM 31 H7 UNL 1 -0.915 1.868 -0.859 1.00 0.00 H +HETATM 32 H8 UNL 1 -1.390 0.289 -1.438 1.00 0.00 H +HETATM 33 H9 UNL 1 -0.222 0.808 1.376 1.00 0.00 H +HETATM 34 H10 UNL 1 -1.614 -2.276 1.956 1.00 0.00 H +HETATM 35 H11 UNL 1 1.285 -0.688 -0.642 1.00 0.00 H +HETATM 36 H12 UNL 1 3.039 0.567 -1.868 1.00 0.00 H +HETATM 37 H13 UNL 1 4.272 0.423 0.948 1.00 0.00 H +HETATM 38 H14 UNL 1 3.534 -0.916 0.101 1.00 0.00 H +HETATM 39 H15 UNL 1 5.259 -0.705 -1.731 1.00 0.00 H +HETATM 40 H16 UNL 1 6.059 0.580 -0.784 1.00 0.00 H +HETATM 41 H17 UNL 1 7.770 -2.313 0.091 1.00 0.00 H +HETATM 42 H18 UNL 1 3.328 2.901 -1.576 1.00 0.00 H +HETATM 43 H19 UNL 1 4.026 2.720 -0.148 1.00 0.00 H +CONECT 1 2 2 6 25 +CONECT 2 3 26 +CONECT 3 4 4 27 +CONECT 4 5 9 +CONECT 5 6 6 7 +CONECT 6 28 +CONECT 7 8 8 10 +CONECT 8 9 29 +CONECT 9 30 +CONECT 10 11 31 32 +CONECT 11 12 15 33 +CONECT 12 13 13 14 +CONECT 14 34 +CONECT 15 16 35 +CONECT 16 17 17 18 +CONECT 18 19 24 36 +CONECT 19 20 37 38 +CONECT 20 21 39 40 +CONECT 21 22 22 23 +CONECT 23 41 +CONECT 24 42 43 +END diff --git a/structures_3d/LLEUXCDZPQOJMY-AAEUAGOBSA-N.sdf b/structures_3d/LLEUXCDZPQOJMY-AAEUAGOBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c03bc4c2e55413b9c9bad9f8bd3970b62efab09a --- /dev/null +++ b/structures_3d/LLEUXCDZPQOJMY-AAEUAGOBSA-N.sdf @@ -0,0 +1,92 @@ + + RDKit 3D + + 43 44 0 0 0 0 0 0 0 0999 V2000 + -5.3143 -1.5527 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3307 -0.9531 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1138 0.2499 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8412 0.8266 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 0.2516 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0477 -0.9625 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6584 1.1042 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0429 2.1648 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3536 1.9871 1.2162 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3007 0.8947 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3015 0.2446 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7198 -1.1883 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5067 -2.1549 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3589 -1.3318 1.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0403 0.1690 -0.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8863 1.2503 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5821 2.3432 0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2450 0.9901 -0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0942 0.0145 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4319 -0.3151 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1881 -1.3552 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8294 -1.9258 1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3799 -1.6383 -0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9540 2.2716 -1.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5047 -2.4873 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3090 -1.4257 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9082 0.7155 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2656 -1.4420 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4919 3.0290 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8909 2.6139 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9153 1.8677 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3904 0.2889 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2221 0.8080 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6144 -2.2764 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2851 -0.6884 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0387 0.5666 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2721 0.4232 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5339 -0.9163 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2592 -0.7051 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0592 0.5803 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7702 -2.3129 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3284 2.9013 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0265 2.7197 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 11 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 18 24 1 0 + 6 1 1 0 + 9 4 1 0 + 1 25 1 0 + 2 26 1 0 + 3 27 1 0 + 6 28 1 0 + 8 29 1 0 + 9 30 1 0 + 10 31 1 0 + 10 32 1 0 + 11 33 1 0 + 14 34 1 0 + 15 35 1 0 + 18 36 1 0 + 19 37 1 0 + 19 38 1 0 + 20 39 1 0 + 20 40 1 0 + 23 41 1 0 + 24 42 1 0 + 24 43 1 0 +M END diff --git a/structures_3d/LLEUXCDZPQOJMY-AAEUAGOBSA-N.xyz b/structures_3d/LLEUXCDZPQOJMY-AAEUAGOBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..787be0450b41cfe251002d0074020a8af88802e7 --- /dev/null +++ b/structures_3d/LLEUXCDZPQOJMY-AAEUAGOBSA-N.xyz @@ -0,0 +1,45 @@ +43 + +C -5.314341 -1.552741 -0.662604 +C -6.330666 -0.953115 0.076602 +C -6.113767 0.249938 0.754281 +C -4.841238 0.826620 0.662686 +C -3.801707 0.251603 -0.068795 +C -4.047715 -0.962495 -0.743761 +C -2.658423 1.104154 0.069028 +C -3.042935 2.164759 0.865654 +N -4.353552 1.987132 1.216171 +C -1.300735 0.894726 -0.526929 +C -0.301537 0.244644 0.438178 +C -0.719838 -1.188315 0.741401 +O -0.506663 -2.154897 0.020839 +O -1.358911 -1.331819 1.916991 +N 1.040266 0.168995 -0.155678 +C 1.886285 1.250340 -0.184110 +O 1.582059 2.343209 0.290005 +C 3.244958 0.990130 -0.877782 +C 4.094226 0.014507 -0.055924 +C 5.431886 -0.315108 -0.721898 +C 6.188062 -1.355165 0.057287 +O 5.829406 -1.925760 1.072997 +O 7.379937 -1.638320 -0.503282 +N 3.954033 2.271643 -1.066467 +H -5.504736 -2.487340 -1.184484 +H -7.308985 -1.425731 0.126634 +H -6.908166 0.715474 1.328310 +H -3.265577 -1.442006 -1.325407 +H -2.491861 3.028987 1.214291 +H -4.890890 2.613944 1.798744 +H -0.915349 1.867707 -0.859072 +H -1.390448 0.288864 -1.438326 +H -0.222070 0.807970 1.375507 +H -1.614366 -2.276419 1.956451 +H 1.285146 -0.688376 -0.641964 +H 3.038710 0.566587 -1.867905 +H 4.272149 0.423210 0.948299 +H 3.533905 -0.916314 0.101336 +H 5.259164 -0.705057 -1.730977 +H 6.059209 0.580323 -0.783723 +H 7.770234 -2.312907 0.090853 +H 3.328369 2.901280 -1.575952 +H 4.026474 2.719663 -0.147508 diff --git a/structures_3d/LLTIKVSNSINMCR-UHFFFAOYSA-N.pdb b/structures_3d/LLTIKVSNSINMCR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..621ff0df16adab7a4ca427fedebd74388dd3639c --- /dev/null +++ b/structures_3d/LLTIKVSNSINMCR-UHFFFAOYSA-N.pdb @@ -0,0 +1,71 @@ +HETATM 1 C1 UNL 1 6.683 -0.885 0.936 1.00 0.00 C +HETATM 2 N1 UNL 1 5.839 -0.936 -0.252 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 4.864 -0.060 -0.537 1.00 0.00 C +HETATM 4 N2 UNL 1 4.313 -0.431 -1.704 1.00 0.00 N +HETATM 5 C3 UNL 1 4.961 -1.562 -2.178 1.00 0.00 C +HETATM 6 C4 UNL 1 5.918 -1.884 -1.258 1.00 0.00 C +HETATM 7 C5 UNL 1 3.240 0.296 -2.386 1.00 0.00 C +HETATM 8 C6 UNL 1 2.042 0.408 -1.475 1.00 0.00 C +HETATM 9 C7 UNL 1 1.357 -0.741 -1.046 1.00 0.00 C +HETATM 10 C8 UNL 1 0.228 -0.651 -0.210 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.226 0.619 0.207 1.00 0.00 C +HETATM 12 C10 UNL 1 0.461 1.764 -0.223 1.00 0.00 C +HETATM 13 C11 UNL 1 1.580 1.661 -1.056 1.00 0.00 C +HETATM 14 C12 UNL 1 -1.355 0.709 1.043 1.00 0.00 C +HETATM 15 C13 UNL 1 -2.040 -0.440 1.473 1.00 0.00 C +HETATM 16 C14 UNL 1 -1.578 -1.693 1.054 1.00 0.00 C +HETATM 17 C15 UNL 1 -0.459 -1.796 0.222 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.238 -0.329 2.383 1.00 0.00 C +HETATM 19 N3 UNL 1 -4.311 0.399 1.703 1.00 0.00 N +HETATM 20 C17 UNL 1 -4.969 1.521 2.184 1.00 0.00 C +HETATM 21 C18 UNL 1 -5.927 1.844 1.265 1.00 0.00 C +HETATM 22 N4 UNL 1 -5.839 0.905 0.252 1.00 0.00 N1+ +HETATM 23 C19 UNL 1 -4.858 0.033 0.532 1.00 0.00 C +HETATM 24 C20 UNL 1 -6.684 0.856 -0.936 1.00 0.00 C +HETATM 25 H1 UNL 1 6.361 -1.664 1.632 1.00 0.00 H +HETATM 26 H2 UNL 1 7.725 -1.049 0.649 1.00 0.00 H +HETATM 27 H3 UNL 1 6.590 0.094 1.414 1.00 0.00 H +HETATM 28 H4 UNL 1 4.577 0.793 0.066 1.00 0.00 H +HETATM 29 H5 UNL 1 4.659 -1.995 -3.116 1.00 0.00 H +HETATM 30 H6 UNL 1 6.657 -2.665 -1.189 1.00 0.00 H +HETATM 31 H7 UNL 1 3.631 1.282 -2.661 1.00 0.00 H +HETATM 32 H8 UNL 1 2.960 -0.225 -3.308 1.00 0.00 H +HETATM 33 H9 UNL 1 1.702 -1.722 -1.371 1.00 0.00 H +HETATM 34 H10 UNL 1 0.126 2.755 0.082 1.00 0.00 H +HETATM 35 H11 UNL 1 2.074 2.577 -1.378 1.00 0.00 H +HETATM 36 H12 UNL 1 -1.701 1.690 1.367 1.00 0.00 H +HETATM 37 H13 UNL 1 -2.071 -2.609 1.377 1.00 0.00 H +HETATM 38 H14 UNL 1 -0.123 -2.786 -0.083 1.00 0.00 H +HETATM 39 H15 UNL 1 -2.957 0.193 3.305 1.00 0.00 H +HETATM 40 H16 UNL 1 -3.628 -1.315 2.659 1.00 0.00 H +HETATM 41 H17 UNL 1 -4.671 1.948 3.127 1.00 0.00 H +HETATM 42 H18 UNL 1 -6.671 2.619 1.202 1.00 0.00 H +HETATM 43 H19 UNL 1 -4.564 -0.814 -0.077 1.00 0.00 H +HETATM 44 H20 UNL 1 -6.468 1.726 -1.561 1.00 0.00 H +HETATM 45 H21 UNL 1 -6.480 -0.059 -1.500 1.00 0.00 H +HETATM 46 H22 UNL 1 -7.734 0.866 -0.631 1.00 0.00 H +CONECT 1 2 25 26 27 +CONECT 2 3 3 6 +CONECT 3 4 28 +CONECT 4 5 7 +CONECT 5 6 6 29 +CONECT 6 30 +CONECT 7 8 31 32 +CONECT 8 9 13 13 +CONECT 9 10 10 33 +CONECT 10 11 17 +CONECT 11 12 12 14 +CONECT 12 13 34 +CONECT 13 35 +CONECT 14 15 15 36 +CONECT 15 16 18 +CONECT 16 17 17 37 +CONECT 17 38 +CONECT 18 19 39 40 +CONECT 19 20 23 +CONECT 20 21 21 41 +CONECT 21 22 42 +CONECT 22 23 23 24 +CONECT 23 43 +CONECT 24 44 45 46 +END diff --git a/structures_3d/LLTIKVSNSINMCR-UHFFFAOYSA-N.sdf b/structures_3d/LLTIKVSNSINMCR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3d7139da6f010b5f283ffba496b8a4a26b741ed3 --- /dev/null +++ b/structures_3d/LLTIKVSNSINMCR-UHFFFAOYSA-N.sdf @@ -0,0 +1,101 @@ + + RDKit 3D + + 46 49 0 0 0 0 0 0 0 0999 V2000 + 6.6832 -0.8851 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8394 -0.9363 -0.2519 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8643 -0.0605 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3127 -0.4311 -1.7041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9610 -1.5625 -2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9185 -1.8845 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2404 0.2964 -2.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0425 0.4079 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3568 -0.7410 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2284 -0.6506 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2260 0.6189 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4614 1.7640 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5802 1.6612 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3547 0.7093 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0402 -0.4395 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5775 -1.6928 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4586 -1.7956 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2379 -0.3286 2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3114 0.3985 1.7031 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9687 1.5214 2.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9269 1.8437 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8386 0.9046 0.2516 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8581 0.0334 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6841 0.8557 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3606 -1.6643 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7255 -1.0486 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5904 0.0940 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5765 0.7933 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6586 -1.9945 -3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6568 -2.6654 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6311 1.2825 -2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9600 -0.2249 -3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7022 -1.7220 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1263 2.7546 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0743 2.5774 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7009 1.6904 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0711 -2.6091 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1230 -2.7862 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9571 0.1928 3.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6280 -1.3148 2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6713 1.9478 3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6713 2.6192 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5638 -0.8143 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4681 1.7260 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4800 -0.0586 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7339 0.8655 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 15 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 22 24 1 0 + 6 2 1 0 + 13 8 2 0 + 17 10 1 0 + 23 19 1 0 + 1 25 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 0 + 5 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 9 33 1 0 + 12 34 1 0 + 13 35 1 0 + 14 36 1 0 + 16 37 1 0 + 17 38 1 0 + 18 39 1 0 + 18 40 1 0 + 20 41 1 0 + 21 42 1 0 + 23 43 1 0 + 24 44 1 0 + 24 45 1 0 + 24 46 1 0 +M CHG 2 2 1 22 1 +M END diff --git a/structures_3d/LLTIKVSNSINMCR-UHFFFAOYSA-N.xyz b/structures_3d/LLTIKVSNSINMCR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..43d8c3a53abc1a0fc197fa74631325e9e5ab9561 --- /dev/null +++ b/structures_3d/LLTIKVSNSINMCR-UHFFFAOYSA-N.xyz @@ -0,0 +1,48 @@ +46 + +C 6.683217 -0.885138 0.936417 +N 5.839408 -0.936331 -0.251914 +C 4.864286 -0.060478 -0.537154 +N 4.312665 -0.431102 -1.704071 +C 4.960968 -1.562459 -2.177670 +C 5.918471 -1.884499 -1.257621 +C 3.240367 0.296405 -2.385639 +C 2.042459 0.407853 -1.475120 +C 1.356805 -0.740957 -1.045695 +C 0.228392 -0.650556 -0.209570 +C -0.225973 0.618878 0.207283 +C 0.461445 1.764008 -0.223447 +C 1.580219 1.661217 -1.056013 +C -1.354721 0.709270 1.042979 +C -2.040162 -0.439538 1.472599 +C -1.577527 -1.692830 1.053974 +C -0.458593 -1.795639 0.221654 +C -3.237864 -0.328572 2.383354 +N -4.311361 0.398530 1.703066 +C -4.968681 1.521356 2.184155 +C -5.926908 1.843726 1.265026 +N -5.838646 0.904592 0.251594 +C -4.858054 0.033393 0.532011 +C -6.684066 0.855669 -0.935923 +H 6.360635 -1.664306 1.632056 +H 7.725474 -1.048650 0.649352 +H 6.590410 0.093997 1.413775 +H 4.576538 0.793320 0.066230 +H 4.658560 -1.994525 -3.116400 +H 6.656796 -2.665359 -1.189110 +H 3.631129 1.282454 -2.661337 +H 2.959967 -0.224904 -3.307654 +H 1.702212 -1.722020 -1.371383 +H 0.126347 2.754551 0.081943 +H 2.074319 2.577408 -1.377763 +H -1.700858 1.690388 1.367367 +H -2.071072 -2.609057 1.376612 +H -0.122954 -2.786230 -0.082687 +H -2.957058 0.192777 3.305241 +H -3.627995 -1.314756 2.659403 +H -4.671327 1.947824 3.127070 +H -6.671322 2.619236 1.201517 +H -4.563849 -0.814264 -0.076774 +H -6.468148 1.726018 -1.561421 +H -6.480017 -0.058622 -1.499584 +H -7.733934 0.865526 -0.630728 diff --git a/structures_3d/LMXYZHKVJOVAPU-UHFFFAOYSA-P.pdb b/structures_3d/LMXYZHKVJOVAPU-UHFFFAOYSA-P.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d7ba746540c681664103a8148f297d5320aa3290 --- /dev/null +++ b/structures_3d/LMXYZHKVJOVAPU-UHFFFAOYSA-P.pdb @@ -0,0 +1,85 @@ +HETATM 1 O1 UNL 1 -7.652 2.623 1.317 1.00 0.00 O +HETATM 2 C1 UNL 1 -7.194 1.398 1.007 1.00 0.00 C +HETATM 3 O2 UNL 1 -6.089 1.019 1.367 1.00 0.00 O +HETATM 4 C2 UNL 1 -8.175 0.630 0.159 1.00 0.00 C +HETATM 5 C3 UNL 1 -7.996 -0.888 0.248 1.00 0.00 C +HETATM 6 C4 UNL 1 -7.104 -1.490 -0.847 1.00 0.00 C +HETATM 7 C5 UNL 1 -5.611 -1.169 -0.761 1.00 0.00 C +HETATM 8 C6 UNL 1 -4.939 -1.767 0.472 1.00 0.00 C +HETATM 9 N1 UNL 1 -3.487 -1.446 0.444 1.00 0.00 N1+ +HETATM 10 C7 UNL 1 -2.627 -2.277 -0.187 1.00 0.00 C +HETATM 11 C8 UNL 1 -1.260 -1.999 -0.213 1.00 0.00 C +HETATM 12 C9 UNL 1 -0.756 -0.852 0.410 1.00 0.00 C +HETATM 13 C10 UNL 1 -1.676 -0.016 1.051 1.00 0.00 C +HETATM 14 C11 UNL 1 -3.035 -0.331 1.061 1.00 0.00 C +HETATM 15 C12 UNL 1 0.685 -0.540 0.396 1.00 0.00 C +HETATM 16 C13 UNL 1 1.163 0.676 -0.105 1.00 0.00 C +HETATM 17 C14 UNL 1 2.531 0.953 -0.107 1.00 0.00 C +HETATM 18 N2 UNL 1 3.415 0.054 0.378 1.00 0.00 N1+ +HETATM 19 C15 UNL 1 2.989 -1.129 0.875 1.00 0.00 C +HETATM 20 C16 UNL 1 1.631 -1.446 0.888 1.00 0.00 C +HETATM 21 C17 UNL 1 4.869 0.377 0.389 1.00 0.00 C +HETATM 22 C18 UNL 1 5.502 -0.109 -0.913 1.00 0.00 C +HETATM 23 C19 UNL 1 7.035 -0.127 -0.886 1.00 0.00 C +HETATM 24 C20 UNL 1 7.733 1.132 -1.419 1.00 0.00 C +HETATM 25 C21 UNL 1 7.484 2.429 -0.660 1.00 0.00 C +HETATM 26 C22 UNL 1 7.858 2.323 0.791 1.00 0.00 C +HETATM 27 O3 UNL 1 7.127 1.869 1.659 1.00 0.00 O +HETATM 28 O4 UNL 1 9.104 2.743 1.048 1.00 0.00 O +HETATM 29 H1 UNL 1 -6.990 3.063 1.887 1.00 0.00 H +HETATM 30 H2 UNL 1 -9.178 0.868 0.537 1.00 0.00 H +HETATM 31 H3 UNL 1 -8.107 0.986 -0.873 1.00 0.00 H +HETATM 32 H4 UNL 1 -8.988 -1.341 0.125 1.00 0.00 H +HETATM 33 H5 UNL 1 -7.648 -1.189 1.242 1.00 0.00 H +HETATM 34 H6 UNL 1 -7.226 -2.581 -0.824 1.00 0.00 H +HETATM 35 H7 UNL 1 -7.476 -1.165 -1.826 1.00 0.00 H +HETATM 36 H8 UNL 1 -5.447 -0.088 -0.811 1.00 0.00 H +HETATM 37 H9 UNL 1 -5.126 -1.577 -1.657 1.00 0.00 H +HETATM 38 H10 UNL 1 -5.344 -1.388 1.414 1.00 0.00 H +HETATM 39 H11 UNL 1 -5.034 -2.858 0.489 1.00 0.00 H +HETATM 40 H12 UNL 1 -3.042 -3.157 -0.670 1.00 0.00 H +HETATM 41 H13 UNL 1 -0.598 -2.685 -0.739 1.00 0.00 H +HETATM 42 H14 UNL 1 -1.349 0.886 1.567 1.00 0.00 H +HETATM 43 H15 UNL 1 -3.764 0.299 1.561 1.00 0.00 H +HETATM 44 H16 UNL 1 0.479 1.420 -0.510 1.00 0.00 H +HETATM 45 H17 UNL 1 2.925 1.889 -0.494 1.00 0.00 H +HETATM 46 H18 UNL 1 3.741 -1.813 1.259 1.00 0.00 H +HETATM 47 H19 UNL 1 1.323 -2.405 1.303 1.00 0.00 H +HETATM 48 H20 UNL 1 4.952 1.460 0.513 1.00 0.00 H +HETATM 49 H21 UNL 1 5.303 -0.111 1.268 1.00 0.00 H +HETATM 50 H22 UNL 1 5.135 0.481 -1.761 1.00 0.00 H +HETATM 51 H23 UNL 1 5.164 -1.138 -1.094 1.00 0.00 H +HETATM 52 H24 UNL 1 7.400 -0.374 0.117 1.00 0.00 H +HETATM 53 H25 UNL 1 7.362 -0.955 -1.528 1.00 0.00 H +HETATM 54 H26 UNL 1 8.813 0.935 -1.425 1.00 0.00 H +HETATM 55 H27 UNL 1 7.442 1.281 -2.466 1.00 0.00 H +HETATM 56 H28 UNL 1 8.058 3.245 -1.114 1.00 0.00 H +HETATM 57 H29 UNL 1 6.435 2.735 -0.726 1.00 0.00 H +HETATM 58 H30 UNL 1 9.259 2.635 2.011 1.00 0.00 H +CONECT 1 2 29 +CONECT 2 3 3 4 +CONECT 4 5 30 31 +CONECT 5 6 32 33 +CONECT 6 7 34 35 +CONECT 7 8 36 37 +CONECT 8 9 38 39 +CONECT 9 10 10 14 +CONECT 10 11 40 +CONECT 11 12 12 41 +CONECT 12 13 15 +CONECT 13 14 14 42 +CONECT 14 43 +CONECT 15 16 16 20 +CONECT 16 17 44 +CONECT 17 18 18 45 +CONECT 18 19 21 +CONECT 19 20 20 46 +CONECT 20 47 +CONECT 21 22 48 49 +CONECT 22 23 50 51 +CONECT 23 24 52 53 +CONECT 24 25 54 55 +CONECT 25 26 56 57 +CONECT 26 27 27 28 +CONECT 28 58 +END diff --git a/structures_3d/LMXYZHKVJOVAPU-UHFFFAOYSA-P.sdf b/structures_3d/LMXYZHKVJOVAPU-UHFFFAOYSA-P.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f260434812460ad15f51c5f2b3f106a04cc1e7e2 --- /dev/null +++ b/structures_3d/LMXYZHKVJOVAPU-UHFFFAOYSA-P.sdf @@ -0,0 +1,123 @@ + + RDKit 3D + + 58 59 0 0 0 0 0 0 0 0999 V2000 + -7.6523 2.6229 1.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1942 1.3982 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0889 1.0187 1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1754 0.6301 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9957 -0.8880 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1041 -1.4905 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6111 -1.1689 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9390 -1.7666 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4866 -1.4460 0.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6270 -2.2766 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2601 -1.9985 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7561 -0.8520 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6764 -0.0155 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0352 -0.3314 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6851 -0.5398 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1633 0.6762 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.9532 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4151 0.0541 0.3781 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9893 -1.1286 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6312 -1.4460 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8689 0.3775 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5022 -0.1089 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0350 -0.1269 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7331 1.1322 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4836 2.4287 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8584 2.3229 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1266 1.8688 1.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1036 2.7426 1.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9895 3.0630 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1778 0.8682 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1065 0.9864 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9883 -1.3410 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6476 -1.1888 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2256 -2.5811 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4762 -1.1646 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4467 -0.0880 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1264 -1.5773 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3445 -1.3885 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0344 -2.8583 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0417 -3.1572 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5977 -2.6852 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3486 0.8864 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7642 0.2994 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4788 1.4205 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9251 1.8891 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7415 -1.8129 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3232 -2.4049 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9518 1.4599 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3034 -0.1114 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1346 0.4806 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1641 -1.1376 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4004 -0.3740 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3622 -0.9553 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8131 0.9353 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4423 1.2807 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0583 3.2447 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4346 2.7349 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2586 2.6353 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 18 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 14 9 1 0 + 20 15 1 0 + 1 29 1 0 + 4 30 1 0 + 4 31 1 0 + 5 32 1 0 + 5 33 1 0 + 6 34 1 0 + 6 35 1 0 + 7 36 1 0 + 7 37 1 0 + 8 38 1 0 + 8 39 1 0 + 10 40 1 0 + 11 41 1 0 + 13 42 1 0 + 14 43 1 0 + 16 44 1 0 + 17 45 1 0 + 19 46 1 0 + 20 47 1 0 + 21 48 1 0 + 21 49 1 0 + 22 50 1 0 + 22 51 1 0 + 23 52 1 0 + 23 53 1 0 + 24 54 1 0 + 24 55 1 0 + 25 56 1 0 + 25 57 1 0 + 28 58 1 0 +M CHG 2 9 1 18 1 +M END diff --git a/structures_3d/LMXYZHKVJOVAPU-UHFFFAOYSA-P.xyz b/structures_3d/LMXYZHKVJOVAPU-UHFFFAOYSA-P.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6c8f5f0e79aab7d47becd5230879b916bd8d7bf3 --- /dev/null +++ b/structures_3d/LMXYZHKVJOVAPU-UHFFFAOYSA-P.xyz @@ -0,0 +1,60 @@ +58 + +O -7.652253 2.622913 1.316670 +C -7.194216 1.398186 1.007186 +O -6.088908 1.018671 1.366817 +C -8.175365 0.630142 0.159312 +C -7.995681 -0.887968 0.247926 +C -7.104145 -1.490459 -0.846534 +C -5.611131 -1.168907 -0.761296 +C -4.939003 -1.766574 0.471777 +N -3.486574 -1.446021 0.443898 +C -2.627003 -2.276608 -0.186963 +C -1.260145 -1.998530 -0.213419 +C -0.756061 -0.851990 0.410091 +C -1.676381 -0.015521 1.051361 +C -3.035158 -0.331376 1.060885 +C 0.685147 -0.539833 0.396213 +C 1.163292 0.676152 -0.104660 +C 2.530606 0.953201 -0.106779 +N 3.415147 0.054106 0.378076 +C 2.989338 -1.128634 0.875169 +C 1.631171 -1.446012 0.887797 +C 4.868931 0.377473 0.389118 +C 5.502228 -0.108906 -0.913352 +C 7.034975 -0.126940 -0.885686 +C 7.733085 1.132166 -1.418645 +C 7.483572 2.428722 -0.659833 +C 7.858359 2.322940 0.791019 +O 7.126586 1.868782 1.658608 +O 9.103621 2.742589 1.048366 +H -6.989537 3.063027 1.886890 +H -9.177764 0.868225 0.536571 +H -8.106549 0.986381 -0.873214 +H -8.988330 -1.340983 0.124531 +H -7.647627 -1.188842 1.241971 +H -7.225566 -2.581147 -0.823722 +H -7.476183 -1.164564 -1.826228 +H -5.446699 -0.087992 -0.810912 +H -5.126443 -1.577288 -1.657173 +H -5.344452 -1.388477 1.413976 +H -5.034435 -2.858320 0.489098 +H -3.041732 -3.157233 -0.670500 +H -0.597720 -2.685219 -0.738944 +H -1.348644 0.886375 1.566754 +H -3.764228 0.299436 1.561408 +H 0.478825 1.420495 -0.509552 +H 2.925053 1.889115 -0.493633 +H 3.741463 -1.812878 1.259155 +H 1.323219 -2.404931 1.302772 +H 4.951830 1.459917 0.512980 +H 5.303356 -0.111413 1.267893 +H 5.134553 0.480648 -1.761111 +H 5.164112 -1.137592 -1.094414 +H 7.400385 -0.374023 0.117401 +H 7.362186 -0.955316 -1.528280 +H 8.813082 0.935333 -1.425460 +H 7.442333 1.280705 -2.465931 +H 8.058346 3.244650 -1.114419 +H 6.434550 2.734894 -0.725696 +H 9.258580 2.635254 2.010751 diff --git a/structures_3d/LNBHUCHAFZUEGJ-UHFFFAOYSA-N.pdb b/structures_3d/LNBHUCHAFZUEGJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d2e325cedbaed2bd5e8213ca95112bbc650b1423 --- /dev/null +++ b/structures_3d/LNBHUCHAFZUEGJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 EU1 UNL 1 0.000 0.000 0.000 1.00 0.00 EU3+ +END diff --git a/structures_3d/LNBHUCHAFZUEGJ-UHFFFAOYSA-N.sdf b/structures_3d/LNBHUCHAFZUEGJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..81faeb1bee1d1f415d36f4d28e7f9b178249ad44 --- /dev/null +++ b/structures_3d/LNBHUCHAFZUEGJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Eu 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 3 +M END diff --git a/structures_3d/LNBHUCHAFZUEGJ-UHFFFAOYSA-N.xyz b/structures_3d/LNBHUCHAFZUEGJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..71de8b7d4d38ce2e7d4fcaf3fcc9895f9df5a9fe --- /dev/null +++ b/structures_3d/LNBHUCHAFZUEGJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Eu 0.000000 0.000000 0.000000 diff --git a/structures_3d/LNIYNESXCOYFPW-UHFFFAOYSA-N.pdb b/structures_3d/LNIYNESXCOYFPW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3e7344b8aaacae9b23a1820be67d00c6420c0ed4 --- /dev/null +++ b/structures_3d/LNIYNESXCOYFPW-UHFFFAOYSA-N.pdb @@ -0,0 +1,55 @@ +HETATM 1 C1 UNL 1 -0.843 -1.930 1.227 1.00 0.00 C +HETATM 2 N1 UNL 1 0.061 -1.196 0.238 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 1.056 -2.213 -0.321 1.00 0.00 C +HETATM 4 C3 UNL 1 0.802 -0.081 1.010 1.00 0.00 C +HETATM 5 C4 UNL 1 2.036 0.503 0.362 1.00 0.00 C +HETATM 6 C5 UNL 1 1.957 1.569 -0.545 1.00 0.00 C +HETATM 7 C6 UNL 1 3.110 2.083 -1.143 1.00 0.00 C +HETATM 8 C7 UNL 1 4.357 1.545 -0.838 1.00 0.00 C +HETATM 9 C8 UNL 1 4.456 0.497 0.072 1.00 0.00 C +HETATM 10 C9 UNL 1 3.305 -0.019 0.671 1.00 0.00 C +HETATM 11 C10 UNL 1 -0.765 -0.641 -0.943 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.065 0.055 -0.609 1.00 0.00 C +HETATM 13 C12 UNL 1 -3.270 -0.670 -0.612 1.00 0.00 C +HETATM 14 C13 UNL 1 -4.479 -0.050 -0.291 1.00 0.00 C +HETATM 15 C14 UNL 1 -4.503 1.304 0.029 1.00 0.00 C +HETATM 16 C15 UNL 1 -3.321 2.040 0.021 1.00 0.00 C +HETATM 17 C16 UNL 1 -2.111 1.421 -0.299 1.00 0.00 C +HETATM 18 H1 UNL 1 -1.490 -1.204 1.728 1.00 0.00 H +HETATM 19 H2 UNL 1 -0.211 -2.430 1.968 1.00 0.00 H +HETATM 20 H3 UNL 1 -1.429 -2.674 0.679 1.00 0.00 H +HETATM 21 H4 UNL 1 1.641 -1.741 -1.115 1.00 0.00 H +HETATM 22 H5 UNL 1 1.697 -2.559 0.494 1.00 0.00 H +HETATM 23 H6 UNL 1 0.492 -3.056 -0.733 1.00 0.00 H +HETATM 24 H7 UNL 1 1.094 -0.517 1.975 1.00 0.00 H +HETATM 25 H8 UNL 1 0.077 0.705 1.244 1.00 0.00 H +HETATM 26 H9 UNL 1 1.008 2.033 -0.795 1.00 0.00 H +HETATM 27 H10 UNL 1 3.040 2.914 -1.843 1.00 0.00 H +HETATM 28 H11 UNL 1 5.254 1.952 -1.300 1.00 0.00 H +HETATM 29 H12 UNL 1 5.434 0.089 0.320 1.00 0.00 H +HETATM 30 H13 UNL 1 3.420 -0.828 1.391 1.00 0.00 H +HETATM 31 H14 UNL 1 -0.114 0.015 -1.531 1.00 0.00 H +HETATM 32 H15 UNL 1 -0.991 -1.499 -1.591 1.00 0.00 H +HETATM 33 H16 UNL 1 -3.289 -1.727 -0.874 1.00 0.00 H +HETATM 34 H17 UNL 1 -5.407 -0.618 -0.301 1.00 0.00 H +HETATM 35 H18 UNL 1 -5.446 1.790 0.272 1.00 0.00 H +HETATM 36 H19 UNL 1 -3.348 3.102 0.256 1.00 0.00 H +HETATM 37 H20 UNL 1 -1.216 2.037 -0.314 1.00 0.00 H +CONECT 1 2 18 19 20 +CONECT 2 3 4 11 +CONECT 3 21 22 23 +CONECT 4 5 24 25 +CONECT 5 6 6 10 +CONECT 6 7 26 +CONECT 7 8 8 27 +CONECT 8 9 28 +CONECT 9 10 10 29 +CONECT 10 30 +CONECT 11 12 31 32 +CONECT 12 13 13 17 +CONECT 13 14 33 +CONECT 14 15 15 34 +CONECT 15 16 35 +CONECT 16 17 17 36 +CONECT 17 37 +END diff --git a/structures_3d/LNIYNESXCOYFPW-UHFFFAOYSA-N.sdf b/structures_3d/LNIYNESXCOYFPW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dc8caa6c11b98a1120cb6f1ecbaa9e86fb4eaf83 --- /dev/null +++ b/structures_3d/LNIYNESXCOYFPW-UHFFFAOYSA-N.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 37 38 0 0 0 0 0 0 0 0999 V2000 + -0.8434 -1.9301 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0613 -1.1965 0.2384 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0556 -2.2125 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8019 -0.0812 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0361 0.5028 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9573 1.5694 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1101 2.0834 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3569 1.5448 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4559 0.4967 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3055 -0.0190 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7649 -0.6406 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0646 0.0546 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2702 -0.6704 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4788 -0.0499 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5028 1.3039 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3212 2.0397 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1105 1.4213 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4899 -1.2041 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2110 -2.4295 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4293 -2.6740 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6407 -1.7412 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6973 -2.5592 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4919 -3.0560 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0940 -0.5171 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0770 0.7049 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0078 2.0326 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0399 2.9145 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2541 1.9521 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4340 0.0892 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4202 -0.8277 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1139 0.0145 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9908 -1.4987 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2894 -1.7269 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4069 -0.6183 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4457 1.7899 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3480 3.1022 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2162 2.0368 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 10 5 1 0 + 17 12 1 0 + 1 18 1 0 + 1 19 1 0 + 1 20 1 0 + 3 21 1 0 + 3 22 1 0 + 3 23 1 0 + 4 24 1 0 + 4 25 1 0 + 6 26 1 0 + 7 27 1 0 + 8 28 1 0 + 9 29 1 0 + 10 30 1 0 + 11 31 1 0 + 11 32 1 0 + 13 33 1 0 + 14 34 1 0 + 15 35 1 0 + 16 36 1 0 + 17 37 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/LNIYNESXCOYFPW-UHFFFAOYSA-N.xyz b/structures_3d/LNIYNESXCOYFPW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..889cde166a71dc5be9d63369080a2373769ab534 --- /dev/null +++ b/structures_3d/LNIYNESXCOYFPW-UHFFFAOYSA-N.xyz @@ -0,0 +1,39 @@ +37 + +C -0.843441 -1.930122 1.226770 +N 0.061271 -1.196455 0.238367 +C 1.055587 -2.212523 -0.320784 +C 0.801887 -0.081156 1.010106 +C 2.036086 0.502840 0.362101 +C 1.957347 1.569358 -0.544774 +C 3.110080 2.083351 -1.143130 +C 4.356929 1.544816 -0.838226 +C 4.455913 0.496696 0.071526 +C 3.305486 -0.018979 0.670681 +C -0.764924 -0.640617 -0.943338 +C -2.064631 0.054570 -0.609144 +C -3.270185 -0.670364 -0.611866 +C -4.478792 -0.049904 -0.291420 +C -4.502810 1.303865 0.029102 +C -3.321222 2.039670 0.021379 +C -2.110500 1.421284 -0.299190 +H -1.489857 -1.204134 1.727554 +H -0.211030 -2.429548 1.967958 +H -1.429259 -2.674048 0.679101 +H 1.640691 -1.741233 -1.115287 +H 1.697256 -2.559240 0.494445 +H 0.491948 -3.056037 -0.732519 +H 1.094012 -0.517150 1.975068 +H 0.077007 0.704945 1.243817 +H 1.007794 2.032576 -0.794954 +H 3.039870 2.914474 -1.842599 +H 5.254084 1.952134 -1.300203 +H 5.433978 0.089247 0.320379 +H 3.420197 -0.827718 1.390646 +H -0.113853 0.014540 -1.530622 +H -0.990779 -1.498707 -1.590833 +H -3.289371 -1.726945 -0.874231 +H -5.406881 -0.618337 -0.300865 +H -5.445711 1.789854 0.271941 +H -3.347989 3.102238 0.256289 +H -1.216188 2.036759 -0.313639 diff --git a/structures_3d/LNRKZQNZPHQEHU-UHFFFAOYSA-M.pdb b/structures_3d/LNRKZQNZPHQEHU-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..85f432cd45376ced7e89aa1136c4591c8e26fc37 --- /dev/null +++ b/structures_3d/LNRKZQNZPHQEHU-UHFFFAOYSA-M.pdb @@ -0,0 +1,56 @@ +HETATM 1 C1 UNL 1 -3.859 -1.306 1.238 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.636 -1.227 2.148 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -1.505 -0.547 1.391 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.921 0.645 1.828 1.00 0.00 C +HETATM 5 C4 UNL 1 0.119 1.239 1.102 1.00 0.00 C +HETATM 6 C5 UNL 1 0.601 0.657 -0.077 1.00 0.00 C +HETATM 7 C6 UNL 1 0.025 -0.544 -0.533 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.020 -1.130 0.207 1.00 0.00 C +HETATM 9 C8 UNL 1 0.507 -1.129 -1.716 1.00 0.00 C +HETATM 10 C9 UNL 1 1.550 -0.542 -2.452 1.00 0.00 C +HETATM 11 C10 UNL 1 2.125 0.662 -1.993 1.00 0.00 C +HETATM 12 C11 UNL 1 1.643 1.247 -0.811 1.00 0.00 C +HETATM 13 C12 UNL 1 3.167 1.250 -2.728 1.00 0.00 C +HETATM 14 C13 UNL 1 3.636 0.658 -3.901 1.00 0.00 C +HETATM 15 C14 UNL 1 3.069 -0.529 -4.354 1.00 0.00 C +HETATM 16 C15 UNL 1 2.032 -1.126 -3.635 1.00 0.00 C +HETATM 17 C16 UNL 1 -3.038 -0.462 3.406 1.00 0.00 C +HETATM 18 C17 UNL 1 -2.177 -2.618 2.573 1.00 0.00 C +HETATM 19 CL1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 CL1- +HETATM 20 H1 UNL 1 -3.641 -1.953 0.384 1.00 0.00 H +HETATM 21 H2 UNL 1 -4.684 -1.737 1.813 1.00 0.00 H +HETATM 22 H3 UNL 1 -4.116 -0.294 0.908 1.00 0.00 H +HETATM 23 H4 UNL 1 -1.232 1.163 2.729 1.00 0.00 H +HETATM 24 H5 UNL 1 0.555 2.169 1.468 1.00 0.00 H +HETATM 25 H6 UNL 1 -1.444 -2.057 -0.170 1.00 0.00 H +HETATM 26 H7 UNL 1 0.070 -2.058 -2.079 1.00 0.00 H +HETATM 27 H8 UNL 1 2.091 2.176 -0.460 1.00 0.00 H +HETATM 28 H9 UNL 1 3.626 2.179 -2.393 1.00 0.00 H +HETATM 29 H10 UNL 1 4.444 1.123 -4.461 1.00 0.00 H +HETATM 30 H11 UNL 1 3.434 -0.991 -5.268 1.00 0.00 H +HETATM 31 H12 UNL 1 1.606 -2.054 -4.009 1.00 0.00 H +HETATM 32 H13 UNL 1 -3.394 0.534 3.124 1.00 0.00 H +HETATM 33 H14 UNL 1 -3.852 -1.010 3.894 1.00 0.00 H +HETATM 34 H15 UNL 1 -2.181 -0.413 4.086 1.00 0.00 H +HETATM 35 H16 UNL 1 -1.999 -3.235 1.687 1.00 0.00 H +HETATM 36 H17 UNL 1 -2.973 -3.073 3.172 1.00 0.00 H +HETATM 37 H18 UNL 1 -1.265 -2.519 3.171 1.00 0.00 H +CONECT 1 2 20 21 22 +CONECT 2 3 17 18 +CONECT 3 4 8 8 +CONECT 4 5 5 23 +CONECT 5 6 24 +CONECT 6 7 12 12 +CONECT 7 8 9 9 +CONECT 8 25 +CONECT 9 10 26 +CONECT 10 11 16 16 +CONECT 11 12 13 13 +CONECT 12 27 +CONECT 13 14 28 +CONECT 14 15 15 29 +CONECT 15 16 30 +CONECT 16 31 +CONECT 17 32 33 34 +CONECT 18 35 36 37 +END diff --git a/structures_3d/LNRKZQNZPHQEHU-UHFFFAOYSA-M.sdf b/structures_3d/LNRKZQNZPHQEHU-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f2ee85ca1fc5f0e36981fa36f3ad5b4498dba24a --- /dev/null +++ b/structures_3d/LNRKZQNZPHQEHU-UHFFFAOYSA-M.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 37 38 0 0 0 0 0 0 0 0999 V2000 + -3.8586 -1.3056 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6361 -1.2268 2.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5049 -0.5475 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9207 0.6454 1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1191 1.2393 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6009 0.6574 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0248 -0.5437 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0198 -1.1301 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5070 -1.1292 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5498 -0.5415 -2.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1252 0.6624 -1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6431 1.2469 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1675 1.2505 -2.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6358 0.6576 -3.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0689 -0.5293 -4.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0324 -1.1259 -3.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0381 -0.4625 3.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1765 -2.6185 2.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6412 -1.9526 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6844 -1.7366 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1158 -0.2940 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2319 1.1627 2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5547 2.1693 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4442 -2.0569 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0698 -2.0582 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0905 2.1763 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6262 2.1786 -2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4436 1.1231 -4.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4340 -0.9913 -5.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6055 -2.0537 -4.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3937 0.5335 3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8522 -1.0099 3.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1813 -0.4128 4.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9988 -3.2346 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9729 -3.0725 3.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2647 -2.5195 3.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 2 17 1 0 + 2 18 1 0 + 8 3 2 0 + 16 10 2 0 + 12 6 2 0 + 1 20 1 0 + 1 21 1 0 + 1 22 1 0 + 4 23 1 0 + 5 24 1 0 + 8 25 1 0 + 9 26 1 0 + 12 27 1 0 + 13 28 1 0 + 14 29 1 0 + 15 30 1 0 + 16 31 1 0 + 17 32 1 0 + 17 33 1 0 + 17 34 1 0 + 18 35 1 0 + 18 36 1 0 + 18 37 1 0 +M CHG 2 2 1 19 -1 +M END diff --git a/structures_3d/LNRKZQNZPHQEHU-UHFFFAOYSA-M.xyz b/structures_3d/LNRKZQNZPHQEHU-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c69562798d49fc8119f42e6c0fb80b4fa7fd062f --- /dev/null +++ b/structures_3d/LNRKZQNZPHQEHU-UHFFFAOYSA-M.xyz @@ -0,0 +1,39 @@ +37 + +C -3.858557 -1.305589 1.238275 +N -2.636125 -1.226830 2.148246 +C -1.504894 -0.547488 1.391032 +C -0.920682 0.645441 1.828188 +C 0.119106 1.239286 1.102131 +C 0.600903 0.657421 -0.077178 +C 0.024780 -0.543709 -0.532594 +C -1.019832 -1.130075 0.206889 +C 0.507035 -1.129173 -1.716019 +C 1.549791 -0.541540 -2.451903 +C 2.125173 0.662430 -1.992754 +C 1.643082 1.246878 -0.810548 +C 3.167499 1.250465 -2.727693 +C 3.635832 0.657571 -3.900869 +C 3.068916 -0.529308 -4.353885 +C 2.032368 -1.125912 -3.634653 +C -3.038112 -0.462480 3.406443 +C -2.176514 -2.618489 2.573257 +Cl -4.990559 0.713629 -2.431906 +H -3.641186 -1.952645 0.383996 +H -4.684406 -1.736603 1.813332 +H -4.115844 -0.294045 0.908034 +H -1.231857 1.162734 2.729023 +H 0.554683 2.169265 1.467949 +H -1.444154 -2.056893 -0.170002 +H 0.069839 -2.058186 -2.078855 +H 2.090503 2.176295 -0.460200 +H 3.626181 2.178603 -2.392782 +H 4.443581 1.123119 -4.460709 +H 3.433972 -0.991256 -5.268158 +H 1.605548 -2.053714 -4.009378 +H -3.393726 0.533507 3.123768 +H -3.852172 -1.009948 3.893721 +H -2.181332 -0.412824 4.086015 +H -1.998760 -3.234569 1.687500 +H -2.972887 -3.072543 3.171680 +H -1.264693 -2.519496 3.170963 diff --git a/structures_3d/LORDFXWUHHSAQU-UHFFFAOYSA-N.pdb b/structures_3d/LORDFXWUHHSAQU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..21b4395f716f65011d91b19a4150cdfa55166e28 --- /dev/null +++ b/structures_3d/LORDFXWUHHSAQU-UHFFFAOYSA-N.pdb @@ -0,0 +1,85 @@ +HETATM 1 C1 UNL 1 2.975 1.950 -0.832 1.00 0.00 C +HETATM 2 C2 UNL 1 2.134 1.113 0.142 1.00 0.00 C +HETATM 3 C3 UNL 1 2.440 -0.439 0.200 1.00 0.00 C +HETATM 4 C4 UNL 1 1.188 -1.147 0.878 1.00 0.00 C +HETATM 5 O1 UNL 1 -0.094 -0.746 0.346 1.00 0.00 O +HETATM 6 C5 UNL 1 -0.866 0.041 1.133 1.00 0.00 C +HETATM 7 O2 UNL 1 -0.573 0.467 2.237 1.00 0.00 O +HETATM 8 C6 UNL 1 -2.145 0.368 0.445 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.548 -0.287 -0.730 1.00 0.00 C +HETATM 10 C8 UNL 1 -3.756 0.051 -1.342 1.00 0.00 C +HETATM 11 C9 UNL 1 -4.562 1.044 -0.756 1.00 0.00 C +HETATM 12 C10 UNL 1 -4.162 1.719 0.411 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.955 1.364 1.012 1.00 0.00 C +HETATM 14 O3 UNL 1 -5.018 2.681 0.881 1.00 0.00 O +HETATM 15 C12 UNL 1 -4.563 3.494 1.956 1.00 0.00 C +HETATM 16 O4 UNL 1 -5.729 1.419 -1.384 1.00 0.00 O +HETATM 17 C13 UNL 1 -6.820 0.650 -0.881 1.00 0.00 C +HETATM 18 O5 UNL 1 -4.243 -0.528 -2.486 1.00 0.00 O +HETATM 19 C14 UNL 1 -3.419 -1.475 -3.150 1.00 0.00 C +HETATM 20 C15 UNL 1 3.671 -0.731 1.143 1.00 0.00 C +HETATM 21 C16 UNL 1 4.612 0.246 1.515 1.00 0.00 C +HETATM 22 C17 UNL 1 5.687 -0.047 2.366 1.00 0.00 C +HETATM 23 C18 UNL 1 5.853 -1.328 2.876 1.00 0.00 C +HETATM 24 C19 UNL 1 4.943 -2.319 2.536 1.00 0.00 C +HETATM 25 C20 UNL 1 3.871 -2.024 1.686 1.00 0.00 C +HETATM 26 N1 UNL 1 2.690 -0.890 -1.218 1.00 0.00 N +HETATM 27 C21 UNL 1 3.380 -2.168 -1.385 1.00 0.00 C +HETATM 28 C22 UNL 1 1.504 -0.883 -2.080 1.00 0.00 C +HETATM 29 H1 UNL 1 2.853 3.013 -0.602 1.00 0.00 H +HETATM 30 H2 UNL 1 4.040 1.716 -0.805 1.00 0.00 H +HETATM 31 H3 UNL 1 2.635 1.809 -1.863 1.00 0.00 H +HETATM 32 H4 UNL 1 1.097 1.294 -0.158 1.00 0.00 H +HETATM 33 H5 UNL 1 2.217 1.541 1.150 1.00 0.00 H +HETATM 34 H6 UNL 1 1.235 -2.230 0.723 1.00 0.00 H +HETATM 35 H7 UNL 1 1.213 -0.999 1.966 1.00 0.00 H +HETATM 36 H8 UNL 1 -1.911 -1.058 -1.148 1.00 0.00 H +HETATM 37 H9 UNL 1 -2.617 1.846 1.925 1.00 0.00 H +HETATM 38 H10 UNL 1 -4.443 2.904 2.870 1.00 0.00 H +HETATM 39 H11 UNL 1 -3.635 4.014 1.694 1.00 0.00 H +HETATM 40 H12 UNL 1 -5.327 4.252 2.148 1.00 0.00 H +HETATM 41 H13 UNL 1 -6.685 -0.417 -1.087 1.00 0.00 H +HETATM 42 H14 UNL 1 -7.727 0.980 -1.396 1.00 0.00 H +HETATM 43 H15 UNL 1 -6.964 0.812 0.193 1.00 0.00 H +HETATM 44 H16 UNL 1 -3.947 -1.806 -4.050 1.00 0.00 H +HETATM 45 H17 UNL 1 -3.249 -2.356 -2.523 1.00 0.00 H +HETATM 46 H18 UNL 1 -2.471 -1.024 -3.465 1.00 0.00 H +HETATM 47 H19 UNL 1 4.539 1.272 1.174 1.00 0.00 H +HETATM 48 H20 UNL 1 6.393 0.736 2.632 1.00 0.00 H +HETATM 49 H21 UNL 1 6.687 -1.552 3.535 1.00 0.00 H +HETATM 50 H22 UNL 1 5.064 -3.326 2.926 1.00 0.00 H +HETATM 51 H23 UNL 1 3.197 -2.842 1.446 1.00 0.00 H +HETATM 52 H24 UNL 1 2.828 -3.003 -0.941 1.00 0.00 H +HETATM 53 H25 UNL 1 3.516 -2.395 -2.450 1.00 0.00 H +HETATM 54 H26 UNL 1 4.396 -2.139 -0.978 1.00 0.00 H +HETATM 55 H27 UNL 1 1.806 -0.987 -3.130 1.00 0.00 H +HETATM 56 H28 UNL 1 0.949 0.057 -2.029 1.00 0.00 H +HETATM 57 H29 UNL 1 0.819 -1.707 -1.853 1.00 0.00 H +CONECT 1 2 29 30 31 +CONECT 2 3 32 33 +CONECT 3 4 20 26 +CONECT 4 5 34 35 +CONECT 5 6 +CONECT 6 7 7 8 +CONECT 8 9 13 13 +CONECT 9 10 10 36 +CONECT 10 11 18 +CONECT 11 12 12 16 +CONECT 12 13 14 +CONECT 13 37 +CONECT 14 15 +CONECT 15 38 39 40 +CONECT 16 17 +CONECT 17 41 42 43 +CONECT 18 19 +CONECT 19 44 45 46 +CONECT 20 21 21 25 +CONECT 21 22 47 +CONECT 22 23 23 48 +CONECT 23 24 49 +CONECT 24 25 25 50 +CONECT 25 51 +CONECT 26 27 28 +CONECT 27 52 53 54 +CONECT 28 55 56 57 +END diff --git a/structures_3d/LORDFXWUHHSAQU-UHFFFAOYSA-N.sdf b/structures_3d/LORDFXWUHHSAQU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ec6ab0862031191d9411daea10f1445fcb07f0fe --- /dev/null +++ b/structures_3d/LORDFXWUHHSAQU-UHFFFAOYSA-N.sdf @@ -0,0 +1,120 @@ + + RDKit 3D + + 57 58 0 0 0 0 0 0 0 0999 V2000 + 2.9746 1.9496 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1341 1.1128 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4402 -0.4392 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1878 -1.1466 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0941 -0.7462 0.3462 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8661 0.0411 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5729 0.4669 2.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1453 0.3682 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5481 -0.2867 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7563 0.0506 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5616 1.0440 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1621 1.7192 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9550 1.3641 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0180 2.6811 0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5626 3.4939 1.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7293 1.4187 -1.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8203 0.6498 -0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2429 -0.5278 -2.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4187 -1.4749 -3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6710 -0.7313 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6117 0.2459 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 -0.0473 2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8527 -1.3282 2.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9430 -2.3187 2.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8710 -2.0236 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6899 -0.8904 -1.2178 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3804 -2.1684 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5044 -0.8831 -2.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8528 3.0129 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0400 1.7160 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6353 1.8087 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0966 1.2943 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2172 1.5413 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2347 -2.2301 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2125 -0.9990 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9114 -1.0578 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6172 1.8464 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4428 2.9038 2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6347 4.0142 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3273 4.2524 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6846 -0.4173 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7275 0.9803 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9643 0.8122 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9465 -1.8060 -4.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2489 -2.3563 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4715 -1.0237 -3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5391 1.2716 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3928 0.7362 2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6871 -1.5520 3.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0641 -3.3256 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1967 -2.8417 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8279 -3.0030 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5160 -2.3954 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 -2.1393 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8058 -0.9871 -3.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9489 0.0574 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8195 -1.7069 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 11 16 1 0 + 16 17 1 0 + 10 18 1 0 + 18 19 1 0 + 3 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 3 26 1 0 + 26 27 1 0 + 26 28 1 0 + 13 8 2 0 + 25 20 1 0 + 1 29 1 0 + 1 30 1 0 + 1 31 1 0 + 2 32 1 0 + 2 33 1 0 + 4 34 1 0 + 4 35 1 0 + 9 36 1 0 + 13 37 1 0 + 15 38 1 0 + 15 39 1 0 + 15 40 1 0 + 17 41 1 0 + 17 42 1 0 + 17 43 1 0 + 19 44 1 0 + 19 45 1 0 + 19 46 1 0 + 21 47 1 0 + 22 48 1 0 + 23 49 1 0 + 24 50 1 0 + 25 51 1 0 + 27 52 1 0 + 27 53 1 0 + 27 54 1 0 + 28 55 1 0 + 28 56 1 0 + 28 57 1 0 +M END diff --git a/structures_3d/LORDFXWUHHSAQU-UHFFFAOYSA-N.xyz b/structures_3d/LORDFXWUHHSAQU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f3f147aeef34963192efe00958b8e4ca5b68a776 --- /dev/null +++ b/structures_3d/LORDFXWUHHSAQU-UHFFFAOYSA-N.xyz @@ -0,0 +1,59 @@ +57 + +C 2.974568 1.949592 -0.831937 +C 2.134077 1.112786 0.142377 +C 2.440171 -0.439240 0.200410 +C 1.187808 -1.146591 0.878144 +O -0.094117 -0.746162 0.346167 +C -0.866145 0.041116 1.132709 +O -0.572922 0.466868 2.237409 +C -2.145295 0.368193 0.444549 +C -2.548121 -0.286675 -0.729869 +C -3.756304 0.050593 -1.342053 +C -4.561617 1.043955 -0.755746 +C -4.162105 1.719205 0.410758 +C -2.955050 1.364110 1.012154 +O -5.017961 2.681071 0.881372 +C -4.562551 3.493854 1.955632 +O -5.729254 1.418750 -1.384118 +C -6.820266 0.649796 -0.881107 +O -4.242886 -0.527816 -2.485855 +C -3.418665 -1.474936 -3.150133 +C 3.671005 -0.731286 1.142540 +C 4.611730 0.245894 1.515315 +C 5.686624 -0.047277 2.365946 +C 5.852654 -1.328208 2.875879 +C 4.943017 -2.318721 2.535520 +C 3.871048 -2.023624 1.685958 +N 2.689887 -0.890367 -1.217849 +C 3.380424 -2.168440 -1.385465 +C 1.504446 -0.883060 -2.080127 +H 2.852838 3.012906 -0.601638 +H 4.039973 1.716002 -0.805212 +H 2.635253 1.808700 -1.863129 +H 1.096640 1.294265 -0.157585 +H 2.217211 1.541291 1.149812 +H 1.234659 -2.230067 0.722524 +H 1.212523 -0.998986 1.966157 +H -1.911372 -1.057755 -1.148389 +H -2.617189 1.846431 1.924967 +H -4.442778 2.903780 2.870172 +H -3.634675 4.014225 1.694298 +H -5.327321 4.252389 2.147631 +H -6.684623 -0.417349 -1.087328 +H -7.727454 0.980262 -1.395763 +H -6.964345 0.812244 0.192607 +H -3.946543 -1.806014 -4.050147 +H -3.248947 -2.356277 -2.522853 +H -2.471459 -1.023696 -3.464890 +H 4.539107 1.271631 1.173886 +H 6.392760 0.736211 2.631863 +H 6.687111 -1.551995 3.534594 +H 5.064096 -3.325617 2.926295 +H 3.196660 -2.841653 1.446044 +H 2.827908 -3.002990 -0.941450 +H 3.516047 -2.395433 -2.450418 +H 4.395555 -2.139325 -0.978258 +H 1.805835 -0.987107 -3.129876 +H 0.948855 0.057414 -2.029041 +H 0.819476 -1.706869 -1.852767 diff --git a/structures_3d/LPNBBFKOUUSUDB-UHFFFAOYSA-N.pdb b/structures_3d/LPNBBFKOUUSUDB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4ab1ccbae2220c1bbcfd670eb93070bd8e112b18 --- /dev/null +++ b/structures_3d/LPNBBFKOUUSUDB-UHFFFAOYSA-N.pdb @@ -0,0 +1,28 @@ +HETATM 1 C1 UNL 1 2.990 0.093 -0.069 1.00 0.00 C +HETATM 2 C2 UNL 1 1.490 0.081 -0.053 1.00 0.00 C +HETATM 3 C3 UNL 1 0.798 -0.370 1.078 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.600 -0.411 1.084 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.319 -0.011 -0.047 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.630 0.427 -1.185 1.00 0.00 C +HETATM 7 C7 UNL 1 0.767 0.467 -1.188 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.800 -0.038 -0.090 1.00 0.00 C +HETATM 9 O1 UNL 1 -3.494 0.290 -1.035 1.00 0.00 O +HETATM 10 O2 UNL 1 -3.350 -0.476 1.057 1.00 0.00 O +HETATM 11 H1 UNL 1 3.390 0.279 0.933 1.00 0.00 H +HETATM 12 H2 UNL 1 3.368 0.889 -0.721 1.00 0.00 H +HETATM 13 H3 UNL 1 3.368 -0.868 -0.429 1.00 0.00 H +HETATM 14 H4 UNL 1 1.342 -0.691 1.963 1.00 0.00 H +HETATM 15 H5 UNL 1 -1.116 -0.760 1.975 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.178 0.735 -2.073 1.00 0.00 H +HETATM 17 H7 UNL 1 1.286 0.803 -2.083 1.00 0.00 H +HETATM 18 H8 UNL 1 -4.313 -0.439 0.883 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 7 7 +CONECT 3 4 4 14 +CONECT 4 5 15 +CONECT 5 6 6 8 +CONECT 6 7 16 +CONECT 7 17 +CONECT 8 9 9 10 +CONECT 10 18 +END diff --git a/structures_3d/LPNBBFKOUUSUDB-UHFFFAOYSA-N.sdf b/structures_3d/LPNBBFKOUUSUDB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6351751b6fadd31b7ada2d95703b6c6e6c7d6064 --- /dev/null +++ b/structures_3d/LPNBBFKOUUSUDB-UHFFFAOYSA-N.sdf @@ -0,0 +1,41 @@ + + RDKit 3D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 2.9905 0.0934 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4900 0.0814 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7975 -0.3696 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5997 -0.4114 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3187 -0.0110 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6300 0.4265 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7666 0.4672 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8005 -0.0378 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4939 0.2903 -1.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3495 -0.4757 1.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3903 0.2786 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3676 0.8887 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3682 -0.8684 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3422 -0.6913 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1156 -0.7602 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1778 0.7348 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2858 0.8031 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3132 -0.4385 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 2 2 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 3 14 1 0 + 4 15 1 0 + 6 16 1 0 + 7 17 1 0 + 10 18 1 0 +M END diff --git a/structures_3d/LPNBBFKOUUSUDB-UHFFFAOYSA-N.xyz b/structures_3d/LPNBBFKOUUSUDB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d0e84728e5b108b34b4f7baf5cb5f31cc22422d3 --- /dev/null +++ b/structures_3d/LPNBBFKOUUSUDB-UHFFFAOYSA-N.xyz @@ -0,0 +1,20 @@ +18 + +C 2.990453 0.093436 -0.069255 +C 1.490019 0.081438 -0.053017 +C 0.797537 -0.369639 1.077736 +C -0.599666 -0.411395 1.084251 +C -1.318657 -0.011023 -0.047477 +C -0.629994 0.426512 -1.184526 +C 0.766639 0.467177 -1.188199 +C -2.800484 -0.037824 -0.089865 +O -3.493858 0.290307 -1.035006 +O -3.349531 -0.475679 1.057356 +H 3.390333 0.278553 0.933258 +H 3.367602 0.888667 -0.720850 +H 3.368210 -0.868441 -0.429242 +H 1.342206 -0.691285 1.963097 +H -1.115610 -0.760174 1.975365 +H -1.177814 0.734784 -2.072894 +H 1.285781 0.803117 -2.083480 +H -4.313166 -0.438532 0.882746 diff --git a/structures_3d/LPPWAQZJYMWSHG-UHFFFAOYSA-N.pdb b/structures_3d/LPPWAQZJYMWSHG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..da3f454d90667a68f51f49c1607684b8fc79cd1a --- /dev/null +++ b/structures_3d/LPPWAQZJYMWSHG-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 -3.116 -1.024 0.598 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.817 -0.333 -0.725 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.712 0.721 -0.621 1.00 0.00 C +HETATM 4 N1 UNL 1 -0.436 0.112 -0.251 1.00 0.00 N +HETATM 5 C4 UNL 1 0.626 1.118 -0.178 1.00 0.00 C +HETATM 6 C5 UNL 1 1.926 0.467 0.139 1.00 0.00 C +HETATM 7 C6 UNL 1 2.450 -0.093 1.286 1.00 0.00 C +HETATM 8 C7 UNL 1 3.745 -0.556 0.950 1.00 0.00 C +HETATM 9 C8 UNL 1 3.928 -0.251 -0.378 1.00 0.00 C +HETATM 10 O1 UNL 1 2.829 0.369 -0.881 1.00 0.00 O +HETATM 11 H1 UNL 1 -3.953 -1.719 0.478 1.00 0.00 H +HETATM 12 H2 UNL 1 -3.389 -0.295 1.368 1.00 0.00 H +HETATM 13 H3 UNL 1 -2.255 -1.597 0.955 1.00 0.00 H +HETATM 14 H4 UNL 1 -2.550 -1.086 -1.476 1.00 0.00 H +HETATM 15 H5 UNL 1 -3.733 0.156 -1.080 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.621 1.225 -1.590 1.00 0.00 H +HETATM 17 H7 UNL 1 -2.001 1.474 0.122 1.00 0.00 H +HETATM 18 H8 UNL 1 -0.170 -0.581 -0.951 1.00 0.00 H +HETATM 19 H9 UNL 1 0.398 1.851 0.605 1.00 0.00 H +HETATM 20 H10 UNL 1 0.710 1.659 -1.128 1.00 0.00 H +HETATM 21 H11 UNL 1 1.948 -0.163 2.241 1.00 0.00 H +HETATM 22 H12 UNL 1 4.455 -1.054 1.594 1.00 0.00 H +HETATM 23 H13 UNL 1 4.739 -0.402 -1.077 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 14 15 +CONECT 3 4 16 17 +CONECT 4 5 18 +CONECT 5 6 19 20 +CONECT 6 7 7 10 +CONECT 7 8 21 +CONECT 8 9 9 22 +CONECT 9 10 23 +END diff --git a/structures_3d/LPPWAQZJYMWSHG-UHFFFAOYSA-N.sdf b/structures_3d/LPPWAQZJYMWSHG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0521f50a83428b6faddb19b191f2d6d2b52e7061 --- /dev/null +++ b/structures_3d/LPPWAQZJYMWSHG-UHFFFAOYSA-N.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -3.1163 -1.0242 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8175 -0.3328 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7116 0.7209 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4358 0.1124 -0.2505 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6264 1.1179 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9262 0.4674 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4502 -0.0933 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7448 -0.5556 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9276 -0.2507 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8290 0.3693 -0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9534 -1.7193 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3894 -0.2953 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2552 -1.5973 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5504 -1.0859 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7329 0.1556 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6205 1.2253 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0006 1.4742 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1698 -0.5806 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3980 1.8511 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7097 1.6589 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9476 -0.1628 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4554 -1.0537 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7387 -0.4016 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 6 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 7 21 1 0 + 8 22 1 0 + 9 23 1 0 +M END diff --git a/structures_3d/LPPWAQZJYMWSHG-UHFFFAOYSA-N.xyz b/structures_3d/LPPWAQZJYMWSHG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7c9aaaec9a949057bd6f66e541732447349be44b --- /dev/null +++ b/structures_3d/LPPWAQZJYMWSHG-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C -3.116326 -1.024153 0.597995 +C -2.817477 -0.332838 -0.725103 +C -1.711628 0.720865 -0.620741 +N -0.435843 0.112383 -0.250537 +C 0.626409 1.117949 -0.177819 +C 1.926209 0.467395 0.138916 +C 2.450157 -0.093272 1.285996 +C 3.744830 -0.555628 0.950123 +C 3.927607 -0.250683 -0.378075 +O 2.828991 0.369325 -0.880639 +H -3.953426 -1.719314 0.477994 +H -3.389402 -0.295278 1.367711 +H -2.255211 -1.597254 0.955199 +H -2.550359 -1.085947 -1.476402 +H -3.732880 0.155560 -1.080116 +H -1.620536 1.225281 -1.590276 +H -2.000597 1.474200 0.121835 +H -0.169815 -0.580582 -0.950736 +H 0.397977 1.851092 0.604714 +H 0.709684 1.658896 -1.128281 +H 1.947578 -0.162758 2.240648 +H 4.455400 -1.053677 1.594151 +H 4.738655 -0.401563 -1.076555 diff --git a/structures_3d/LQGKDMHENBFVRC-UHFFFAOYSA-N.pdb b/structures_3d/LQGKDMHENBFVRC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ee1f2616042187a085db3a4b780c315f37397867 --- /dev/null +++ b/structures_3d/LQGKDMHENBFVRC-UHFFFAOYSA-N.pdb @@ -0,0 +1,28 @@ +HETATM 1 N1 UNL 1 2.621 -0.106 1.119 1.00 0.00 N +HETATM 2 C1 UNL 1 2.335 -0.374 -0.285 1.00 0.00 C +HETATM 3 C2 UNL 1 1.028 0.281 -0.735 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.208 -0.294 -0.033 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.492 0.355 -0.559 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.745 -0.241 0.075 1.00 0.00 C +HETATM 7 O1 UNL 1 -2.762 -0.031 1.479 1.00 0.00 O +HETATM 8 H1 UNL 1 2.712 0.898 1.267 1.00 0.00 H +HETATM 9 H2 UNL 1 3.520 -0.515 1.366 1.00 0.00 H +HETATM 10 H3 UNL 1 3.159 0.010 -0.896 1.00 0.00 H +HETATM 11 H4 UNL 1 2.286 -1.456 -0.444 1.00 0.00 H +HETATM 12 H5 UNL 1 1.078 1.364 -0.569 1.00 0.00 H +HETATM 13 H6 UNL 1 0.925 0.134 -1.818 1.00 0.00 H +HETATM 14 H7 UNL 1 -0.251 -1.377 -0.199 1.00 0.00 H +HETATM 15 H8 UNL 1 -0.132 -0.134 1.048 1.00 0.00 H +HETATM 16 H9 UNL 1 -1.551 0.232 -1.646 1.00 0.00 H +HETATM 17 H10 UNL 1 -1.455 1.431 -0.349 1.00 0.00 H +HETATM 18 H11 UNL 1 -2.802 -1.318 -0.110 1.00 0.00 H +HETATM 19 H12 UNL 1 -3.641 0.223 -0.350 1.00 0.00 H +HETATM 20 H13 UNL 1 -2.625 0.918 1.638 1.00 0.00 H +CONECT 1 2 8 9 +CONECT 2 3 10 11 +CONECT 3 4 12 13 +CONECT 4 5 14 15 +CONECT 5 6 16 17 +CONECT 6 7 18 19 +CONECT 7 20 +END diff --git a/structures_3d/LQGKDMHENBFVRC-UHFFFAOYSA-N.sdf b/structures_3d/LQGKDMHENBFVRC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1023aae97ab0d144a63d58b6d62c4a0f069af59d --- /dev/null +++ b/structures_3d/LQGKDMHENBFVRC-UHFFFAOYSA-N.sdf @@ -0,0 +1,44 @@ + + RDKit 3D + + 20 19 0 0 0 0 0 0 0 0999 V2000 + 2.6208 -0.1057 1.1188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3347 -0.3737 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0276 0.2807 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2075 -0.2942 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4919 0.3547 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7450 -0.2405 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7620 -0.0307 1.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7115 0.8982 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5204 -0.5154 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1593 0.0099 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2857 -1.4563 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0778 1.3641 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9255 0.1344 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2505 -1.3775 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1315 -0.1339 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5511 0.2317 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4551 1.4306 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8020 -1.3177 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6412 0.2228 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6255 0.9185 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 7 20 1 0 +M END diff --git a/structures_3d/LQGKDMHENBFVRC-UHFFFAOYSA-N.xyz b/structures_3d/LQGKDMHENBFVRC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8a4484af2d2e690d80a5fc5c658430dc7eb05997 --- /dev/null +++ b/structures_3d/LQGKDMHENBFVRC-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +N 2.620823 -0.105659 1.118783 +C 2.334720 -0.373684 -0.284719 +C 1.027591 0.280674 -0.735495 +C -0.207533 -0.294189 -0.033346 +C -1.491864 0.354714 -0.558793 +C -2.744996 -0.240534 0.074790 +O -2.762029 -0.030708 1.479203 +H 2.711536 0.898237 1.267184 +H 3.520380 -0.515417 1.366487 +H 3.159268 0.009934 -0.895643 +H 2.285688 -1.456312 -0.443548 +H 1.077849 1.364137 -0.568643 +H 0.925460 0.134373 -1.818057 +H -0.250533 -1.377490 -0.199020 +H -0.131530 -0.133919 1.048171 +H -1.551074 0.231674 -1.646417 +H -1.455073 1.430633 -0.349098 +H -2.801957 -1.317715 -0.110406 +H -3.641231 0.222765 -0.349906 +H -2.625496 0.918487 1.638473 diff --git a/structures_3d/LQNHRNOPWKZUSN-UHFFFAOYSA-O.pdb b/structures_3d/LQNHRNOPWKZUSN-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..367e010d8ceb3ed03593cdb42c46cc45c753b323 --- /dev/null +++ b/structures_3d/LQNHRNOPWKZUSN-UHFFFAOYSA-O.pdb @@ -0,0 +1,25 @@ +HETATM 1 N1 UNL 1 2.263 0.240 -0.176 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 1.000 -0.337 -0.701 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.031 -0.497 0.404 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.435 -0.958 -0.068 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.861 0.522 -0.078 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.719 0.796 0.919 1.00 0.00 C +HETATM 7 H1 UNL 1 2.968 0.329 -0.920 1.00 0.00 H +HETATM 8 H2 UNL 1 2.670 -0.350 0.562 1.00 0.00 H +HETATM 9 H3 UNL 1 2.116 1.177 0.221 1.00 0.00 H +HETATM 10 H4 UNL 1 0.662 0.328 -1.502 1.00 0.00 H +HETATM 11 H5 UNL 1 1.264 -1.307 -1.135 1.00 0.00 H +HETATM 12 H6 UNL 1 0.365 -1.125 1.212 1.00 0.00 H +HETATM 13 H7 UNL 1 -1.969 -1.560 0.677 1.00 0.00 H +HETATM 14 H8 UNL 1 -1.483 -1.470 -1.033 1.00 0.00 H +HETATM 15 H9 UNL 1 -2.870 0.728 0.289 1.00 0.00 H +HETATM 16 H10 UNL 1 -1.729 1.014 -1.048 1.00 0.00 H +HETATM 17 H11 UNL 1 -0.179 1.735 0.769 1.00 0.00 H +HETATM 18 H12 UNL 1 -1.031 0.734 1.968 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 10 11 +CONECT 3 4 6 12 +CONECT 4 5 13 14 +CONECT 5 6 15 16 +CONECT 6 17 18 +END diff --git a/structures_3d/LQNHRNOPWKZUSN-UHFFFAOYSA-O.sdf b/structures_3d/LQNHRNOPWKZUSN-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e1ed18773fbabcbc7cbaca6f850b114a9314006a --- /dev/null +++ b/structures_3d/LQNHRNOPWKZUSN-UHFFFAOYSA-O.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 2.2631 0.2399 -0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0002 -0.3373 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0312 -0.4970 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4351 -0.9579 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8612 0.5225 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7187 0.7959 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9676 0.3292 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6695 -0.3501 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1161 1.1773 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6624 0.3284 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2642 -1.3069 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3646 -1.1254 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9691 -1.5601 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4833 -1.4698 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8699 0.7283 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7290 1.0143 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1794 1.7346 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0310 0.7341 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 3 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 6 17 1 0 + 6 18 1 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/LQNHRNOPWKZUSN-UHFFFAOYSA-O.xyz b/structures_3d/LQNHRNOPWKZUSN-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8b7b5ddad3f70603e06c630a77cb47a1396f58cd --- /dev/null +++ b/structures_3d/LQNHRNOPWKZUSN-UHFFFAOYSA-O.xyz @@ -0,0 +1,20 @@ +18 + +N 2.263133 0.239865 -0.176034 +C 1.000225 -0.337282 -0.701464 +C -0.031208 -0.496991 0.403519 +C -1.435101 -0.957863 -0.067645 +C -1.861168 0.522474 -0.077797 +C -0.718743 0.795853 0.918903 +H 2.967592 0.329191 -0.920197 +H 2.669543 -0.350070 0.562201 +H 2.116130 1.177300 0.220749 +H 0.662361 0.328424 -1.501588 +H 1.264204 -1.306865 -1.134848 +H 0.364626 -1.125450 1.212067 +H -1.969070 -1.560145 0.676973 +H -1.483294 -1.469756 -1.032556 +H -2.869934 0.728293 0.288926 +H -1.728955 1.014312 -1.048080 +H -0.179369 1.734629 0.768714 +H -1.030970 0.734080 1.968170 diff --git a/structures_3d/LRBYBVNTZSPBNA-UHFFFAOYSA-N.pdb b/structures_3d/LRBYBVNTZSPBNA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eecf164ac01158a2e4a67fe6e9c6ce26165bb7e1 --- /dev/null +++ b/structures_3d/LRBYBVNTZSPBNA-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 N1 UNL 1 0.850 -1.194 -0.153 1.00 0.00 N +HETATM 2 C1 UNL 1 0.239 0.016 -0.028 1.00 0.00 C +HETATM 3 C2 UNL 1 0.985 1.179 0.168 1.00 0.00 C +HETATM 4 C3 UNL 1 2.377 1.105 0.257 1.00 0.00 C +HETATM 5 C4 UNL 1 3.016 -0.128 0.192 1.00 0.00 C +HETATM 6 C5 UNL 1 2.203 -1.228 -0.066 1.00 0.00 C +HETATM 7 N2 UNL 1 4.411 -0.207 0.157 1.00 0.00 N +HETATM 8 C6 UNL 1 -1.242 0.033 -0.124 1.00 0.00 C +HETATM 9 N3 UNL 1 -1.853 1.243 0.023 1.00 0.00 N +HETATM 10 C7 UNL 1 -3.202 1.286 -0.060 1.00 0.00 C +HETATM 11 C8 UNL 1 -3.998 0.178 -0.285 1.00 0.00 C +HETATM 12 C9 UNL 1 -3.375 -1.052 -0.434 1.00 0.00 C +HETATM 13 C10 UNL 1 -1.985 -1.127 -0.353 1.00 0.00 C +HETATM 14 H1 UNL 1 0.491 2.144 0.240 1.00 0.00 H +HETATM 15 H2 UNL 1 2.949 2.020 0.378 1.00 0.00 H +HETATM 16 H3 UNL 1 2.636 -2.213 -0.217 1.00 0.00 H +HETATM 17 H4 UNL 1 4.879 0.553 0.642 1.00 0.00 H +HETATM 18 H5 UNL 1 4.783 -1.116 0.418 1.00 0.00 H +HETATM 19 H6 UNL 1 -3.641 2.272 0.063 1.00 0.00 H +HETATM 20 H7 UNL 1 -5.076 0.271 -0.342 1.00 0.00 H +HETATM 21 H8 UNL 1 -3.960 -1.950 -0.612 1.00 0.00 H +HETATM 22 H9 UNL 1 -1.487 -2.086 -0.469 1.00 0.00 H +CONECT 1 2 6 6 +CONECT 2 3 3 8 +CONECT 3 4 14 +CONECT 4 5 5 15 +CONECT 5 6 7 +CONECT 6 16 +CONECT 7 17 18 +CONECT 8 9 13 13 +CONECT 9 10 10 +CONECT 10 11 19 +CONECT 11 12 12 20 +CONECT 12 13 21 +CONECT 13 22 +END diff --git a/structures_3d/LRBYBVNTZSPBNA-UHFFFAOYSA-N.sdf b/structures_3d/LRBYBVNTZSPBNA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..227b2d1a8f7fca810d354078288e3fc1dcc665cf --- /dev/null +++ b/structures_3d/LRBYBVNTZSPBNA-UHFFFAOYSA-N.sdf @@ -0,0 +1,50 @@ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 0.8498 -1.1941 -0.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2387 0.0157 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9848 1.1791 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3772 1.1049 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0156 -0.1277 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2031 -1.2277 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4113 -0.2073 0.1572 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2419 0.0333 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8534 1.2432 0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2020 1.2863 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9979 0.1779 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3746 -1.0525 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9852 -1.1274 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4910 2.1439 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9490 2.0203 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6358 -2.2127 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8791 0.5527 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7831 -1.1158 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6406 2.2724 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0762 0.2712 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9597 -1.9499 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4872 -2.0858 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 2 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 6 1 2 0 + 13 8 2 0 + 3 14 1 0 + 4 15 1 0 + 6 16 1 0 + 7 17 1 0 + 7 18 1 0 + 10 19 1 0 + 11 20 1 0 + 12 21 1 0 + 13 22 1 0 +M END diff --git a/structures_3d/LRBYBVNTZSPBNA-UHFFFAOYSA-N.xyz b/structures_3d/LRBYBVNTZSPBNA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1fb16aec9782ff7226056483d875a18da6089b01 --- /dev/null +++ b/structures_3d/LRBYBVNTZSPBNA-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +N 0.849834 -1.194051 -0.153040 +C 0.238737 0.015736 -0.027701 +C 0.984817 1.179141 0.168320 +C 2.377186 1.104878 0.257338 +C 3.015615 -0.127698 0.192294 +C 2.203119 -1.227743 -0.066310 +N 4.411281 -0.207287 0.157154 +C -1.241875 0.033256 -0.124085 +N -1.853384 1.243220 0.023265 +C -3.201992 1.286264 -0.060035 +C -3.997882 0.177893 -0.284813 +C -3.374616 -1.052471 -0.433901 +C -1.985189 -1.127371 -0.353041 +H 0.491029 2.143948 0.240365 +H 2.949008 2.020251 0.377585 +H 2.635793 -2.212685 -0.217069 +H 4.879121 0.552669 0.642156 +H 4.783149 -1.115831 0.417693 +H -3.640554 2.272398 0.063391 +H -5.076248 0.271242 -0.342454 +H -3.959704 -1.949941 -0.612238 +H -1.487245 -2.085819 -0.468993 diff --git a/structures_3d/LRHPLDYGYMQRHN-UHFFFAOYSA-N.pdb b/structures_3d/LRHPLDYGYMQRHN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2960df71be05025f467a805cdf62fb377029ee1f --- /dev/null +++ b/structures_3d/LRHPLDYGYMQRHN-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 -1.497 0.970 -0.223 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.848 -0.076 0.669 1.00 0.00 C +HETATM 3 C3 UNL 1 0.179 -0.946 -0.061 1.00 0.00 C +HETATM 4 C4 UNL 1 1.390 -0.182 -0.588 1.00 0.00 C +HETATM 5 O1 UNL 1 2.060 0.498 0.463 1.00 0.00 O +HETATM 6 H1 UNL 1 -1.947 0.508 -1.107 1.00 0.00 H +HETATM 7 H2 UNL 1 -2.288 1.493 0.325 1.00 0.00 H +HETATM 8 H3 UNL 1 -0.773 1.720 -0.554 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.633 -0.730 1.068 1.00 0.00 H +HETATM 10 H5 UNL 1 -0.384 0.417 1.531 1.00 0.00 H +HETATM 11 H6 UNL 1 0.528 -1.710 0.645 1.00 0.00 H +HETATM 12 H7 UNL 1 -0.305 -1.473 -0.891 1.00 0.00 H +HETATM 13 H8 UNL 1 2.099 -0.873 -1.056 1.00 0.00 H +HETATM 14 H9 UNL 1 1.100 0.553 -1.344 1.00 0.00 H +HETATM 15 H10 UNL 1 2.319 -0.167 1.124 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 5 13 14 +CONECT 5 15 +END diff --git a/structures_3d/LRHPLDYGYMQRHN-UHFFFAOYSA-N.sdf b/structures_3d/LRHPLDYGYMQRHN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ea14afb5b24c32715a927420811577fb400b2335 --- /dev/null +++ b/structures_3d/LRHPLDYGYMQRHN-UHFFFAOYSA-N.sdf @@ -0,0 +1,34 @@ + + RDKit 3D + + 15 14 0 0 0 0 0 0 0 0999 V2000 + -1.4973 0.9701 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8480 -0.0764 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1794 -0.9461 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3899 -0.1825 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0600 0.4976 0.4631 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9472 0.5083 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2877 1.4927 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7728 1.7201 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6331 -0.7301 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3837 0.4166 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5276 -1.7099 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3053 -1.4728 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0991 -0.8734 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1003 0.5534 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3189 -0.1674 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 +M END diff --git a/structures_3d/LRHPLDYGYMQRHN-UHFFFAOYSA-N.xyz b/structures_3d/LRHPLDYGYMQRHN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..16eea7ef131e3100ea5fcba0c7d7f4ad696ff8a9 --- /dev/null +++ b/structures_3d/LRHPLDYGYMQRHN-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +C -1.497275 0.970122 -0.222970 +C -0.847966 -0.076395 0.669156 +C 0.179425 -0.946080 -0.061203 +C 1.389899 -0.182492 -0.588417 +O 2.059966 0.497560 0.463093 +H -1.947195 0.508307 -1.107463 +H -2.287721 1.492694 0.325342 +H -0.772810 1.720056 -0.553719 +H -1.633142 -0.730110 1.067727 +H -0.383745 0.416557 1.530932 +H 0.527601 -1.709902 0.645203 +H -0.305307 -1.472823 -0.891387 +H 2.099068 -0.873408 -1.055922 +H 1.100271 0.553360 -1.343938 +H 2.318931 -0.167445 1.123566 diff --git a/structures_3d/LRLHMTSLKTYEAU-UHFFFAOYSA-N.pdb b/structures_3d/LRLHMTSLKTYEAU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fbb765afb79a53a40b0a90444d1eb876a6116f0b --- /dev/null +++ b/structures_3d/LRLHMTSLKTYEAU-UHFFFAOYSA-N.pdb @@ -0,0 +1,67 @@ +HETATM 1 C1 UNL 1 -6.872 1.621 0.115 1.00 0.00 C +HETATM 2 S1 UNL 1 -5.773 1.501 1.553 1.00 0.00 S +HETATM 3 C2 UNL 1 -4.329 0.792 0.791 1.00 0.00 C +HETATM 4 C3 UNL 1 -4.374 -0.434 0.127 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.213 -0.981 -0.429 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.978 -0.319 -0.319 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.946 0.916 0.341 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.108 1.460 0.898 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.729 -0.943 -0.901 1.00 0.00 C +HETATM 10 N1 UNL 1 0.136 -1.803 0.048 1.00 0.00 N1+ +HETATM 11 C9 UNL 1 0.972 -0.944 1.023 1.00 0.00 C +HETATM 12 C10 UNL 1 2.188 -0.245 0.457 1.00 0.00 C +HETATM 13 C11 UNL 1 3.446 -0.868 0.513 1.00 0.00 C +HETATM 14 C12 UNL 1 4.577 -0.251 -0.031 1.00 0.00 C +HETATM 15 C13 UNL 1 4.480 1.007 -0.626 1.00 0.00 C +HETATM 16 C14 UNL 1 3.236 1.639 -0.676 1.00 0.00 C +HETATM 17 C15 UNL 1 2.102 1.023 -0.133 1.00 0.00 C +HETATM 18 S2 UNL 1 5.933 1.740 -1.346 1.00 0.00 S +HETATM 19 C16 UNL 1 6.013 3.288 -0.404 1.00 0.00 C +HETATM 20 C17 UNL 1 1.047 -2.678 -0.813 1.00 0.00 C +HETATM 21 C18 UNL 1 -0.744 -2.735 0.881 1.00 0.00 C +HETATM 22 H1 UNL 1 -7.786 2.145 0.408 1.00 0.00 H +HETATM 23 H2 UNL 1 -7.148 0.628 -0.249 1.00 0.00 H +HETATM 24 H3 UNL 1 -6.391 2.184 -0.689 1.00 0.00 H +HETATM 25 H4 UNL 1 -5.312 -0.981 0.044 1.00 0.00 H +HETATM 26 H5 UNL 1 -3.294 -1.935 -0.950 1.00 0.00 H +HETATM 27 H6 UNL 1 -1.027 1.487 0.434 1.00 0.00 H +HETATM 28 H7 UNL 1 -3.055 2.418 1.414 1.00 0.00 H +HETATM 29 H8 UNL 1 -0.084 -0.178 -1.345 1.00 0.00 H +HETATM 30 H9 UNL 1 -1.028 -1.602 -1.728 1.00 0.00 H +HETATM 31 H10 UNL 1 0.298 -0.226 1.501 1.00 0.00 H +HETATM 32 H11 UNL 1 1.305 -1.621 1.821 1.00 0.00 H +HETATM 33 H12 UNL 1 3.571 -1.842 0.983 1.00 0.00 H +HETATM 34 H13 UNL 1 5.539 -0.759 0.017 1.00 0.00 H +HETATM 35 H14 UNL 1 3.135 2.615 -1.148 1.00 0.00 H +HETATM 36 H15 UNL 1 1.161 1.563 -0.184 1.00 0.00 H +HETATM 37 H16 UNL 1 6.932 3.819 -0.669 1.00 0.00 H +HETATM 38 H17 UNL 1 6.028 3.083 0.670 1.00 0.00 H +HETATM 39 H18 UNL 1 5.163 3.933 -0.641 1.00 0.00 H +HETATM 40 H19 UNL 1 1.607 -2.041 -1.503 1.00 0.00 H +HETATM 41 H20 UNL 1 0.420 -3.373 -1.383 1.00 0.00 H +HETATM 42 H21 UNL 1 1.717 -3.239 -0.155 1.00 0.00 H +HETATM 43 H22 UNL 1 -0.094 -3.424 1.430 1.00 0.00 H +HETATM 44 H23 UNL 1 -1.326 -2.139 1.589 1.00 0.00 H +HETATM 45 H24 UNL 1 -1.394 -3.299 0.205 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 +CONECT 3 4 8 8 +CONECT 4 5 5 25 +CONECT 5 6 26 +CONECT 6 7 7 9 +CONECT 7 8 27 +CONECT 8 28 +CONECT 9 10 29 30 +CONECT 10 11 20 21 +CONECT 11 12 31 32 +CONECT 12 13 17 17 +CONECT 13 14 14 33 +CONECT 14 15 34 +CONECT 15 16 16 18 +CONECT 16 17 35 +CONECT 17 36 +CONECT 18 19 +CONECT 19 37 38 39 +CONECT 20 40 41 42 +CONECT 21 43 44 45 +END diff --git a/structures_3d/LRLHMTSLKTYEAU-UHFFFAOYSA-N.sdf b/structures_3d/LRLHMTSLKTYEAU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6933a27c9da221ce102deef72038c6660f08b978 --- /dev/null +++ b/structures_3d/LRLHMTSLKTYEAU-UHFFFAOYSA-N.sdf @@ -0,0 +1,97 @@ + + RDKit 3D + + 45 46 0 0 0 0 0 0 0 0999 V2000 + -6.8723 1.6207 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7730 1.5011 1.5529 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3292 0.7916 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3742 -0.4343 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2131 -0.9812 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9780 -0.3189 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9456 0.9161 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1082 1.4596 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7294 -0.9429 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1357 -1.8033 0.0476 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9721 -0.9440 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1877 -0.2447 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4461 -0.8677 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5765 -0.2511 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4795 1.0075 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2359 1.6389 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1021 1.0231 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9329 1.7401 -1.3460 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0133 3.2881 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0469 -2.6784 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7441 -2.7354 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7858 2.1452 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1476 0.6275 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3909 2.1837 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3115 -0.9812 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2943 -1.9346 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0271 1.4875 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0553 2.4175 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0840 -0.1782 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0279 -1.6018 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2983 -0.2255 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3054 -1.6210 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5714 -1.8420 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5387 -0.7593 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1353 2.6147 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1614 1.5633 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9316 3.8191 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0279 3.0827 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1628 3.9327 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6071 -2.0411 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4205 -3.3726 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7167 -3.2392 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0937 -3.4242 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3265 -2.1393 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3942 -3.2988 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 15 18 1 0 + 18 19 1 0 + 10 20 1 0 + 10 21 1 0 + 8 3 2 0 + 17 12 2 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 4 25 1 0 + 5 26 1 0 + 7 27 1 0 + 8 28 1 0 + 9 29 1 0 + 9 30 1 0 + 11 31 1 0 + 11 32 1 0 + 13 33 1 0 + 14 34 1 0 + 16 35 1 0 + 17 36 1 0 + 19 37 1 0 + 19 38 1 0 + 19 39 1 0 + 20 40 1 0 + 20 41 1 0 + 20 42 1 0 + 21 43 1 0 + 21 44 1 0 + 21 45 1 0 +M CHG 1 10 1 +M END diff --git a/structures_3d/LRLHMTSLKTYEAU-UHFFFAOYSA-N.xyz b/structures_3d/LRLHMTSLKTYEAU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..17052492adbeff51dec565a65060f7f661141903 --- /dev/null +++ b/structures_3d/LRLHMTSLKTYEAU-UHFFFAOYSA-N.xyz @@ -0,0 +1,47 @@ +45 + +C -6.872265 1.620709 0.115077 +S -5.773018 1.501085 1.552853 +C -4.329200 0.791644 0.791019 +C -4.374231 -0.434256 0.126772 +C -3.213091 -0.981156 -0.429457 +C -1.977955 -0.318903 -0.319408 +C -1.945640 0.916088 0.340652 +C -3.108153 1.459639 0.897839 +C -0.729408 -0.942876 -0.901128 +N 0.135715 -1.803258 0.047602 +C 0.972128 -0.943955 1.023257 +C 2.187680 -0.244745 0.457417 +C 3.446107 -0.867664 0.513426 +C 4.576522 -0.251071 -0.031180 +C 4.479526 1.007498 -0.625549 +C 3.235928 1.638917 -0.676025 +C 2.102110 1.023092 -0.133313 +S 5.932852 1.740112 -1.345971 +C 6.013289 3.288086 -0.404232 +C 1.046882 -2.678425 -0.813265 +C -0.744053 -2.735353 0.880732 +H -7.785832 2.145209 0.407727 +H -7.147563 0.627527 -0.248825 +H -6.390900 2.183661 -0.689368 +H -5.311518 -0.981183 0.044438 +H -3.294293 -1.934615 -0.949581 +H -1.027140 1.487496 0.433818 +H -3.055347 2.417526 1.414122 +H -0.083957 -0.178217 -1.344659 +H -1.027940 -1.601819 -1.727654 +H 0.298278 -0.225544 1.500514 +H 1.305432 -1.620994 1.821415 +H 3.571361 -1.842007 0.983458 +H 5.538750 -0.759289 0.017006 +H 3.135299 2.614667 -1.147879 +H 1.161374 1.563252 -0.183614 +H 6.931607 3.819070 -0.668961 +H 6.027851 3.082669 0.669710 +H 5.162809 3.932654 -0.640639 +H 1.607147 -2.041147 -1.502912 +H 0.420459 -3.372591 -1.382845 +H 1.716738 -3.239229 -0.155038 +H -0.093725 -3.424152 1.429633 +H -1.326461 -2.139341 1.588718 +H -1.394154 -3.298811 0.205156 diff --git a/structures_3d/LSBXQLQATZTAPE-UHFFFAOYSA-N.pdb b/structures_3d/LSBXQLQATZTAPE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fa1d567a5515023e1c95a8811ec3b0989aa8f5e7 --- /dev/null +++ b/structures_3d/LSBXQLQATZTAPE-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -3.890 1.067 -0.177 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.982 -0.077 0.243 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.534 0.179 -0.169 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.624 -0.969 0.253 1.00 0.00 C +HETATM 5 N1 UNL 1 0.764 -0.711 -0.141 1.00 0.00 N +HETATM 6 C5 UNL 1 1.366 -1.115 -1.323 1.00 0.00 C +HETATM 7 C6 UNL 1 2.655 -0.665 -1.282 1.00 0.00 C +HETATM 8 N2 UNL 1 2.808 0.000 -0.077 1.00 0.00 N1+ +HETATM 9 C7 UNL 1 1.653 -0.036 0.604 1.00 0.00 C +HETATM 10 C8 UNL 1 4.030 0.645 0.388 1.00 0.00 C +HETATM 11 H1 UNL 1 -3.877 1.200 -1.263 1.00 0.00 H +HETATM 12 H2 UNL 1 -4.922 0.863 0.128 1.00 0.00 H +HETATM 13 H3 UNL 1 -3.578 2.007 0.289 1.00 0.00 H +HETATM 14 H4 UNL 1 -3.340 -1.007 -0.214 1.00 0.00 H +HETATM 15 H5 UNL 1 -3.043 -0.205 1.330 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.473 0.313 -1.256 1.00 0.00 H +HETATM 17 H7 UNL 1 -1.177 1.113 0.282 1.00 0.00 H +HETATM 18 H8 UNL 1 -0.647 -1.105 1.341 1.00 0.00 H +HETATM 19 H9 UNL 1 -0.945 -1.912 -0.205 1.00 0.00 H +HETATM 20 H10 UNL 1 0.792 -1.672 -2.043 1.00 0.00 H +HETATM 21 H11 UNL 1 3.491 -0.732 -1.957 1.00 0.00 H +HETATM 22 H12 UNL 1 1.469 0.402 1.578 1.00 0.00 H +HETATM 23 H13 UNL 1 4.293 1.450 -0.303 1.00 0.00 H +HETATM 24 H14 UNL 1 3.875 1.059 1.388 1.00 0.00 H +HETATM 25 H15 UNL 1 4.834 -0.095 0.423 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 14 15 +CONECT 3 4 16 17 +CONECT 4 5 18 19 +CONECT 5 6 9 +CONECT 6 7 7 20 +CONECT 7 8 21 +CONECT 8 9 9 10 +CONECT 9 22 +CONECT 10 23 24 25 +END diff --git a/structures_3d/LSBXQLQATZTAPE-UHFFFAOYSA-N.sdf b/structures_3d/LSBXQLQATZTAPE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7aaf902bff61bc54993d577f1f541b7d7f463b04 --- /dev/null +++ b/structures_3d/LSBXQLQATZTAPE-UHFFFAOYSA-N.sdf @@ -0,0 +1,56 @@ + + RDKit 3D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + -3.8904 1.0672 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9816 -0.0770 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5336 0.1788 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6236 -0.9695 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7640 -0.7107 -0.1411 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3655 -1.1147 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6550 -0.6654 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8084 0.0003 -0.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6533 -0.0357 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0297 0.6449 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8770 1.2005 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9217 0.8633 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5781 2.0073 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3398 -1.0070 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0427 -0.2046 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4727 0.3134 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1765 1.1127 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6465 -1.1053 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9447 -1.9118 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7917 -1.6717 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4909 -0.7318 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4688 0.4020 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2927 1.4505 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8749 1.0593 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8340 -0.0948 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 9 5 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 6 20 1 0 + 7 21 1 0 + 9 22 1 0 + 10 23 1 0 + 10 24 1 0 + 10 25 1 0 +M CHG 1 8 1 +M END diff --git a/structures_3d/LSBXQLQATZTAPE-UHFFFAOYSA-N.xyz b/structures_3d/LSBXQLQATZTAPE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..473dacb2c7ae31d8177c9a274faaf52db7a9cb53 --- /dev/null +++ b/structures_3d/LSBXQLQATZTAPE-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C -3.890391 1.067153 -0.176706 +C -2.981553 -0.077009 0.243060 +C -1.533579 0.178792 -0.168668 +C -0.623602 -0.969464 0.253239 +N 0.764026 -0.710732 -0.141099 +C 1.365536 -1.114741 -1.322736 +C 2.654984 -0.665446 -1.281874 +N 2.808432 0.000317 -0.076718 +C 1.653275 -0.035663 0.603569 +C 4.029731 0.644919 0.388008 +H -3.876974 1.200496 -1.263163 +H -4.921719 0.863319 0.127798 +H -3.578143 2.007328 0.289041 +H -3.339844 -1.006991 -0.213520 +H -3.042678 -0.204605 1.330114 +H -1.472678 0.313378 -1.255521 +H -1.176512 1.112701 0.282396 +H -0.646542 -1.105346 1.340667 +H -0.944664 -1.911836 -0.205236 +H 0.791685 -1.671725 -2.043424 +H 3.490851 -0.731761 -1.957073 +H 1.468814 0.401977 1.578172 +H 4.292706 1.450473 -0.302690 +H 3.874858 1.059272 1.387709 +H 4.833980 -0.094807 0.422794 diff --git a/structures_3d/LSFWFJFDPRFPBK-UHFFFAOYSA-N.pdb b/structures_3d/LSFWFJFDPRFPBK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..85acbc5f516fa7dc1bbbcfa885dc814d9e2bbf54 --- /dev/null +++ b/structures_3d/LSFWFJFDPRFPBK-UHFFFAOYSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 0.313 -0.371 -1.437 1.00 0.00 C +HETATM 2 C2 UNL 1 1.169 -1.299 -0.579 1.00 0.00 C +HETATM 3 C3 UNL 1 1.494 -0.762 0.818 1.00 0.00 C +HETATM 4 C4 UNL 1 2.271 0.557 0.859 1.00 0.00 C +HETATM 5 C5 UNL 1 3.624 0.486 0.170 1.00 0.00 C +HETATM 6 N1 UNL 1 -1.007 -0.125 -0.847 1.00 0.00 N +HETATM 7 C6 UNL 1 -1.372 1.014 -0.239 1.00 0.00 C +HETATM 8 N2 UNL 1 -2.642 0.869 0.169 1.00 0.00 N1+ +HETATM 9 C7 UNL 1 -3.105 -0.382 -0.201 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.076 -1.009 -0.845 1.00 0.00 C +HETATM 11 C9 UNL 1 -3.409 1.885 0.879 1.00 0.00 C +HETATM 12 H1 UNL 1 0.153 -0.822 -2.424 1.00 0.00 H +HETATM 13 H2 UNL 1 0.808 0.591 -1.605 1.00 0.00 H +HETATM 14 H3 UNL 1 2.098 -1.523 -1.115 1.00 0.00 H +HETATM 15 H4 UNL 1 0.647 -2.256 -0.461 1.00 0.00 H +HETATM 16 H5 UNL 1 2.072 -1.526 1.353 1.00 0.00 H +HETATM 17 H6 UNL 1 0.563 -0.636 1.385 1.00 0.00 H +HETATM 18 H7 UNL 1 2.429 0.830 1.909 1.00 0.00 H +HETATM 19 H8 UNL 1 1.679 1.365 0.417 1.00 0.00 H +HETATM 20 H9 UNL 1 4.172 1.422 0.323 1.00 0.00 H +HETATM 21 H10 UNL 1 3.518 0.338 -0.909 1.00 0.00 H +HETATM 22 H11 UNL 1 4.230 -0.331 0.575 1.00 0.00 H +HETATM 23 H12 UNL 1 -0.753 1.893 -0.100 1.00 0.00 H +HETATM 24 H13 UNL 1 -4.115 -0.664 0.044 1.00 0.00 H +HETATM 25 H14 UNL 1 -1.961 -1.976 -1.304 1.00 0.00 H +HETATM 26 H15 UNL 1 -4.161 2.298 0.202 1.00 0.00 H +HETATM 27 H16 UNL 1 -3.896 1.430 1.745 1.00 0.00 H +HETATM 28 H17 UNL 1 -2.743 2.683 1.218 1.00 0.00 H +CONECT 1 2 6 12 13 +CONECT 2 3 14 15 +CONECT 3 4 16 17 +CONECT 4 5 18 19 +CONECT 5 20 21 22 +CONECT 6 7 10 +CONECT 7 8 8 23 +CONECT 8 9 11 +CONECT 9 10 10 24 +CONECT 10 25 +CONECT 11 26 27 28 +END diff --git a/structures_3d/LSFWFJFDPRFPBK-UHFFFAOYSA-N.sdf b/structures_3d/LSFWFJFDPRFPBK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d5e5fdb35e864a71c76467ce7681b0955183daa1 --- /dev/null +++ b/structures_3d/LSFWFJFDPRFPBK-UHFFFAOYSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 28 28 0 0 0 0 0 0 0 0999 V2000 + 0.3125 -0.3707 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1688 -1.2985 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4939 -0.7617 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2706 0.5565 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6245 0.4861 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0071 -0.1251 -0.8466 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3725 1.0144 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6418 0.8693 0.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1051 -0.3824 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0761 -1.0087 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4087 1.8847 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1531 -0.8225 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8083 0.5910 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0981 -1.5226 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6471 -2.2563 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0721 -1.5263 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5631 -0.6363 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4287 0.8295 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6789 1.3648 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1724 1.4215 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5181 0.3377 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2299 -0.3308 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7530 1.8929 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1149 -0.6641 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9612 -1.9757 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1608 2.2980 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8961 1.4299 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7430 2.6829 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 1 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 10 6 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 5 22 1 0 + 7 23 1 0 + 9 24 1 0 + 10 25 1 0 + 11 26 1 0 + 11 27 1 0 + 11 28 1 0 +M CHG 1 8 1 +M END diff --git a/structures_3d/LSFWFJFDPRFPBK-UHFFFAOYSA-N.xyz b/structures_3d/LSFWFJFDPRFPBK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..46923115d4ed09b06bb022d47e8ff3ef79bd9175 --- /dev/null +++ b/structures_3d/LSFWFJFDPRFPBK-UHFFFAOYSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C 0.312536 -0.370719 -1.437240 +C 1.168846 -1.298530 -0.579409 +C 1.493943 -0.761743 0.818442 +C 2.270561 0.556511 0.858605 +C 3.624474 0.486075 0.170001 +N -1.007110 -0.125053 -0.846606 +C -1.372466 1.014381 -0.238856 +N -2.641814 0.869346 0.168971 +C -3.105073 -0.382357 -0.200799 +C -2.076116 -1.008738 -0.844776 +C -3.408707 1.884689 0.878856 +H 0.153100 -0.822451 -2.423617 +H 0.808330 0.591011 -1.604834 +H 2.098084 -1.522557 -1.115259 +H 0.647063 -2.256295 -0.460801 +H 2.072098 -1.526321 1.352753 +H 0.563072 -0.636329 1.384510 +H 2.428738 0.829539 1.909056 +H 1.678897 1.364786 0.416744 +H 4.172374 1.421505 0.322676 +H 3.518121 0.337746 -0.908598 +H 4.229872 -0.330834 0.575142 +H -0.752953 1.892943 -0.100114 +H -4.114859 -0.664104 0.043953 +H -1.961197 -1.975738 -1.303746 +H -4.160792 2.298038 0.201793 +H -3.896065 1.429892 1.745462 +H -2.742956 2.682891 1.217691 diff --git a/structures_3d/LSPHULWDVZXLIL-LDWIPMOCSA-N.pdb b/structures_3d/LSPHULWDVZXLIL-LDWIPMOCSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..50b1ce4cc69835021095f1e9e3b7778f08d5f1a2 --- /dev/null +++ b/structures_3d/LSPHULWDVZXLIL-LDWIPMOCSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 -0.010 1.338 1.529 1.00 0.00 C +HETATM 2 C2 UNL 1 0.112 0.107 0.613 1.00 0.00 C +HETATM 3 C3 UNL 1 1.296 0.254 -0.387 1.00 0.00 C +HETATM 4 C4 UNL 1 0.969 -0.749 -1.505 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.543 -0.990 -1.464 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.105 -0.055 -0.368 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.364 -0.687 0.248 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.493 1.279 -1.027 1.00 0.00 C +HETATM 9 O1 UNL 1 -1.011 1.758 -2.040 1.00 0.00 O +HETATM 10 O2 UNL 1 -2.429 1.970 -0.349 1.00 0.00 O +HETATM 11 C9 UNL 1 2.687 0.084 0.193 1.00 0.00 C +HETATM 12 O3 UNL 1 3.052 0.391 1.315 1.00 0.00 O +HETATM 13 O4 UNL 1 3.586 -0.378 -0.696 1.00 0.00 O +HETATM 14 C10 UNL 1 0.278 -1.137 1.522 1.00 0.00 C +HETATM 15 H1 UNL 1 -0.939 1.307 2.109 1.00 0.00 H +HETATM 16 H2 UNL 1 0.817 1.388 2.244 1.00 0.00 H +HETATM 17 H3 UNL 1 0.004 2.275 0.962 1.00 0.00 H +HETATM 18 H4 UNL 1 1.289 1.263 -0.820 1.00 0.00 H +HETATM 19 H5 UNL 1 1.273 -0.348 -2.479 1.00 0.00 H +HETATM 20 H6 UNL 1 1.496 -1.702 -1.374 1.00 0.00 H +HETATM 21 H7 UNL 1 -0.994 -0.813 -2.447 1.00 0.00 H +HETATM 22 H8 UNL 1 -0.726 -2.044 -1.223 1.00 0.00 H +HETATM 23 H9 UNL 1 -2.200 -1.726 0.552 1.00 0.00 H +HETATM 24 H10 UNL 1 -3.192 -0.692 -0.472 1.00 0.00 H +HETATM 25 H11 UNL 1 -2.701 -0.133 1.131 1.00 0.00 H +HETATM 26 H12 UNL 1 -2.545 2.791 -0.872 1.00 0.00 H +HETATM 27 H13 UNL 1 4.431 -0.379 -0.200 1.00 0.00 H +HETATM 28 H14 UNL 1 0.382 -2.062 0.946 1.00 0.00 H +HETATM 29 H15 UNL 1 -0.580 -1.255 2.193 1.00 0.00 H +HETATM 30 H16 UNL 1 1.159 -1.056 2.166 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 6 14 +CONECT 3 4 11 18 +CONECT 4 5 19 20 +CONECT 5 6 21 22 +CONECT 6 7 8 +CONECT 7 23 24 25 +CONECT 8 9 9 10 +CONECT 10 26 +CONECT 11 12 12 13 +CONECT 13 27 +CONECT 14 28 29 30 +END diff --git a/structures_3d/LSPHULWDVZXLIL-LDWIPMOCSA-N.sdf b/structures_3d/LSPHULWDVZXLIL-LDWIPMOCSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a5e1ea7c8baaffebba7f291e3218158d85b22d98 --- /dev/null +++ b/structures_3d/LSPHULWDVZXLIL-LDWIPMOCSA-N.sdf @@ -0,0 +1,65 @@ + + RDKit 3D + + 30 30 0 0 0 0 0 0 0 0999 V2000 + -0.0101 1.3380 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1119 0.1072 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2956 0.2535 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9693 -0.7491 -1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5432 -0.9896 -1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1052 -0.0549 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3645 -0.6870 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4933 1.2788 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0105 1.7583 -2.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4295 1.9704 -0.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6868 0.0842 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0520 0.3911 1.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5861 -0.3782 -0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2784 -1.1371 1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9388 1.3074 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8174 1.3882 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0038 2.2749 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2889 1.2632 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2733 -0.3485 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4958 -1.7019 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9944 -0.8134 -2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7255 -2.0442 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1998 -1.7261 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1920 -0.6917 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7009 -0.1333 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5445 2.7915 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4311 -0.3795 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3818 -2.0620 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5795 -1.2546 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1592 -1.0556 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 1 0 + 3 11 1 0 + 11 12 2 0 + 11 13 1 0 + 2 14 1 0 + 6 2 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 3 18 1 0 + 4 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 7 23 1 0 + 7 24 1 0 + 7 25 1 0 + 10 26 1 0 + 13 27 1 0 + 14 28 1 0 + 14 29 1 0 + 14 30 1 0 +M END diff --git a/structures_3d/LSPHULWDVZXLIL-LDWIPMOCSA-N.xyz b/structures_3d/LSPHULWDVZXLIL-LDWIPMOCSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fa8f82af03f21c6ddfc3a2a0c0637eb068768f8c --- /dev/null +++ b/structures_3d/LSPHULWDVZXLIL-LDWIPMOCSA-N.xyz @@ -0,0 +1,32 @@ +30 + +C -0.010069 1.338012 1.528796 +C 0.111895 0.107242 0.613329 +C 1.295638 0.253547 -0.387028 +C 0.969342 -0.749101 -1.505225 +C -0.543169 -0.989613 -1.464199 +C -1.105197 -0.054925 -0.368335 +C -2.364482 -0.687036 0.248071 +C -1.493342 1.278817 -1.026549 +O -1.010529 1.758285 -2.040195 +O -2.429494 1.970406 -0.348733 +C 2.686847 0.084154 0.192773 +O 3.051987 0.391116 1.315397 +O 3.586064 -0.378165 -0.696394 +C 0.278447 -1.137079 1.521663 +H -0.938778 1.307417 2.108633 +H 0.817432 1.388229 2.244384 +H 0.003806 2.274854 0.962317 +H 1.288941 1.263229 -0.820042 +H 1.273318 -0.348488 -2.479120 +H 1.495810 -1.701917 -1.374177 +H -0.994383 -0.813399 -2.447392 +H -0.725534 -2.044156 -1.222923 +H -2.199761 -1.726119 0.551897 +H -3.191997 -0.691746 -0.471502 +H -2.700897 -0.133291 1.131271 +H -2.544501 2.791460 -0.871949 +H 4.431100 -0.379487 -0.199775 +H 0.381836 -2.062044 0.945818 +H -0.579518 -1.254560 2.192803 +H 1.159188 -1.055642 2.166384 diff --git a/structures_3d/LSPHULWDVZXLIL-QUBYGPBYSA-N.pdb b/structures_3d/LSPHULWDVZXLIL-QUBYGPBYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2ea28e6342898150dde84abe34f35d2d11fbe2db --- /dev/null +++ b/structures_3d/LSPHULWDVZXLIL-QUBYGPBYSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 -2.413 -0.096 -0.188 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.998 -0.530 0.189 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.135 -1.240 1.552 1.00 0.00 C +HETATM 4 C4 UNL 1 0.044 0.652 0.178 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.119 1.542 -1.082 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.040 1.555 1.421 1.00 0.00 C +HETATM 7 C7 UNL 1 1.394 -0.126 0.149 1.00 0.00 C +HETATM 8 C8 UNL 1 2.629 0.672 -0.227 1.00 0.00 C +HETATM 9 O1 UNL 1 2.833 1.854 -0.008 1.00 0.00 O +HETATM 10 O2 UNL 1 3.603 -0.081 -0.774 1.00 0.00 O +HETATM 11 C9 UNL 1 1.128 -1.315 -0.786 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.388 -1.509 -0.838 1.00 0.00 C +HETATM 13 O3 UNL 1 -2.995 0.901 0.208 1.00 0.00 O +HETATM 14 O4 UNL 1 -3.063 -0.974 -0.974 1.00 0.00 O +HETATM 15 H1 UNL 1 -1.809 -2.103 1.473 1.00 0.00 H +HETATM 16 H2 UNL 1 -0.178 -1.612 1.931 1.00 0.00 H +HETATM 17 H3 UNL 1 -1.567 -0.577 2.309 1.00 0.00 H +HETATM 18 H4 UNL 1 0.633 2.337 -1.117 1.00 0.00 H +HETATM 19 H5 UNL 1 -0.029 0.970 -2.011 1.00 0.00 H +HETATM 20 H6 UNL 1 -1.090 2.046 -1.096 1.00 0.00 H +HETATM 21 H7 UNL 1 0.192 1.009 2.341 1.00 0.00 H +HETATM 22 H8 UNL 1 -1.037 1.991 1.532 1.00 0.00 H +HETATM 23 H9 UNL 1 0.670 2.387 1.358 1.00 0.00 H +HETATM 24 H10 UNL 1 1.610 -0.522 1.151 1.00 0.00 H +HETATM 25 H11 UNL 1 4.339 0.551 -0.912 1.00 0.00 H +HETATM 26 H12 UNL 1 1.512 -1.146 -1.798 1.00 0.00 H +HETATM 27 H13 UNL 1 1.621 -2.216 -0.404 1.00 0.00 H +HETATM 28 H14 UNL 1 -0.736 -1.294 -1.856 1.00 0.00 H +HETATM 29 H15 UNL 1 -0.657 -2.552 -0.634 1.00 0.00 H +HETATM 30 H16 UNL 1 -3.952 -0.575 -1.085 1.00 0.00 H +CONECT 1 2 13 13 14 +CONECT 2 3 4 12 +CONECT 3 15 16 17 +CONECT 4 5 6 7 +CONECT 5 18 19 20 +CONECT 6 21 22 23 +CONECT 7 8 11 24 +CONECT 8 9 9 10 +CONECT 10 25 +CONECT 11 12 26 27 +CONECT 12 28 29 +CONECT 14 30 +END diff --git a/structures_3d/LSPHULWDVZXLIL-QUBYGPBYSA-N.sdf b/structures_3d/LSPHULWDVZXLIL-QUBYGPBYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b32d17ea86f3a54ae505cf8ef8a6fd68d443a56d --- /dev/null +++ b/structures_3d/LSPHULWDVZXLIL-QUBYGPBYSA-N.sdf @@ -0,0 +1,65 @@ + + RDKit 3D + + 30 30 0 0 0 0 0 0 0 0999 V2000 + -2.4128 -0.0959 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9983 -0.5296 0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.1347 -1.2404 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0444 0.6524 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1188 1.5421 -1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0397 1.5554 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3939 -0.1262 0.1491 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6287 0.6718 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8331 1.8538 -0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6026 -0.0812 -0.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1277 -1.3150 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3881 -1.5093 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9947 0.9012 0.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0635 -0.9740 -0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8087 -2.1026 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1783 -1.6119 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5670 -0.5772 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6326 2.3372 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0290 0.9704 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0903 2.0462 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1924 1.0090 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0373 1.9913 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6697 2.3874 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6099 -0.5223 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3389 0.5513 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5124 -1.1457 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6207 -2.2164 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7358 -1.2942 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6574 -2.5521 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9524 -0.5754 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 1 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 11 1 0 + 11 12 1 0 + 1 13 2 0 + 1 14 1 0 + 12 2 1 0 + 3 15 1 0 + 3 16 1 0 + 3 17 1 0 + 5 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 6 23 1 0 + 7 24 1 1 + 10 25 1 0 + 11 26 1 0 + 11 27 1 0 + 12 28 1 0 + 12 29 1 0 + 14 30 1 0 +M END diff --git a/structures_3d/LSPHULWDVZXLIL-QUBYGPBYSA-N.xyz b/structures_3d/LSPHULWDVZXLIL-QUBYGPBYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..34532f9d472d96b2cb6aa32d85682f0502fad61d --- /dev/null +++ b/structures_3d/LSPHULWDVZXLIL-QUBYGPBYSA-N.xyz @@ -0,0 +1,32 @@ +30 + +C -2.412846 -0.095866 -0.187841 +C -0.998306 -0.529558 0.188894 +C -1.134727 -1.240444 1.551704 +C 0.044377 0.652425 0.177946 +C -0.118804 1.542084 -1.082301 +C -0.039656 1.555423 1.420745 +C 1.393889 -0.126249 0.149092 +C 2.628742 0.671757 -0.226740 +O 2.833057 1.853754 -0.008376 +O 3.602567 -0.081228 -0.773877 +C 1.127711 -1.315002 -0.785589 +C -0.388092 -1.509304 -0.838235 +O -2.994698 0.901244 0.207899 +O -3.063489 -0.973986 -0.974159 +H -1.808660 -2.102563 1.473284 +H -0.178346 -1.611944 1.930948 +H -1.567043 -0.577217 2.309193 +H 0.632579 2.337157 -1.117259 +H -0.028974 0.970390 -2.011122 +H -1.090342 2.046150 -1.096238 +H 0.192385 1.008984 2.340646 +H -1.037304 1.991291 1.532106 +H 0.669707 2.387415 1.358247 +H 1.609869 -0.522315 1.150756 +H 4.338911 0.551340 -0.911910 +H 1.512423 -1.145672 -1.798121 +H 1.620681 -2.216412 -0.403504 +H -0.735796 -1.294165 -1.856423 +H -0.657442 -2.552139 -0.634452 +H -3.952373 -0.575350 -1.085314 diff --git a/structures_3d/LSWJXVMHLYPGPM-UHFFFAOYSA-N.pdb b/structures_3d/LSWJXVMHLYPGPM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b04d42e22f2dbea20deb78b7656472fe0dfdb7d5 --- /dev/null +++ b/structures_3d/LSWJXVMHLYPGPM-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 N1 UNL 1 -2.860 0.106 0.124 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 -1.463 -0.029 -0.362 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.769 -1.175 0.379 1.00 0.00 C +HETATM 4 C3 UNL 1 0.715 -1.291 -0.007 1.00 0.00 C +HETATM 5 C4 UNL 1 1.463 0.029 0.206 1.00 0.00 C +HETATM 6 C5 UNL 1 0.769 1.175 -0.535 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.715 1.291 -0.149 1.00 0.00 C +HETATM 8 N2 UNL 1 2.860 -0.106 -0.280 1.00 0.00 N1+ +HETATM 9 H1 UNL 1 -3.409 -0.755 -0.030 1.00 0.00 H +HETATM 10 H2 UNL 1 -3.373 0.852 -0.374 1.00 0.00 H +HETATM 11 H3 UNL 1 -2.934 0.323 1.129 1.00 0.00 H +HETATM 12 H4 UNL 1 -1.532 -0.256 -1.432 1.00 0.00 H +HETATM 13 H5 UNL 1 -1.274 -2.124 0.159 1.00 0.00 H +HETATM 14 H6 UNL 1 -0.842 -1.021 1.463 1.00 0.00 H +HETATM 15 H7 UNL 1 0.785 -1.597 -1.059 1.00 0.00 H +HETATM 16 H8 UNL 1 1.181 -2.087 0.586 1.00 0.00 H +HETATM 17 H9 UNL 1 1.532 0.256 1.276 1.00 0.00 H +HETATM 18 H10 UNL 1 1.274 2.124 -0.315 1.00 0.00 H +HETATM 19 H11 UNL 1 0.842 1.021 -1.620 1.00 0.00 H +HETATM 20 H12 UNL 1 -1.181 2.087 -0.742 1.00 0.00 H +HETATM 21 H13 UNL 1 -0.785 1.597 0.903 1.00 0.00 H +HETATM 22 H14 UNL 1 3.409 0.755 -0.126 1.00 0.00 H +HETATM 23 H15 UNL 1 3.373 -0.852 0.218 1.00 0.00 H +HETATM 24 H16 UNL 1 2.934 -0.323 -1.285 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 7 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 8 17 +CONECT 6 7 18 19 +CONECT 7 20 21 +CONECT 8 22 23 24 +END diff --git a/structures_3d/LSWJXVMHLYPGPM-UHFFFAOYSA-N.sdf b/structures_3d/LSWJXVMHLYPGPM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0b3ea60f7b9468f156e91a5f5d60849808776819 --- /dev/null +++ b/structures_3d/LSWJXVMHLYPGPM-UHFFFAOYSA-N.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -2.8603 0.1064 0.1236 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4633 -0.0285 -0.3623 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7690 -1.1753 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -1.2908 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4633 0.0285 0.2061 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7690 1.1753 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7145 1.2908 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8603 -0.1064 -0.2798 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4089 -0.7547 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3734 0.8516 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9344 0.3232 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5323 -0.2560 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2738 -2.1237 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8425 -1.0211 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7846 -1.5972 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1808 -2.0866 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5323 0.2560 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2738 2.1237 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8425 1.0211 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1808 2.0866 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7846 1.5972 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4089 0.7547 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3734 -0.8516 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9344 -0.3232 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 7 2 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 6 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 1 + 6 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 + 8 22 1 0 + 8 23 1 0 + 8 24 1 0 +M CHG 2 1 1 8 1 +M END diff --git a/structures_3d/LSWJXVMHLYPGPM-UHFFFAOYSA-N.xyz b/structures_3d/LSWJXVMHLYPGPM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5563c68c02ebd3dd9e6e501cf968ab02274d1e6b --- /dev/null +++ b/structures_3d/LSWJXVMHLYPGPM-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +N -2.860332 0.106387 0.123592 +C -1.463300 -0.028514 -0.362300 +C -0.769026 -1.175311 0.378994 +C 0.714532 -1.290777 -0.007201 +C 1.463296 0.028513 0.206107 +C 0.769026 1.175307 -0.535194 +C -0.714532 1.290776 -0.148999 +N 2.860333 -0.106383 -0.279773 +H -3.408915 -0.754737 -0.030063 +H -3.373403 0.851587 -0.373922 +H -2.934352 0.323219 1.128877 +H -1.532267 -0.256050 -1.432167 +H -1.273849 -2.123726 0.159241 +H -0.842487 -1.021132 1.463476 +H 0.784631 -1.597164 -1.059095 +H 1.180812 -2.086600 0.585992 +H 1.532257 0.256049 1.275974 +H 1.273848 2.123723 -0.315448 +H 0.842490 1.021119 -1.619675 +H -1.180811 2.086596 -0.742195 +H -0.784628 1.597170 0.902893 +H 3.408906 0.754746 -0.126125 +H 3.373405 -0.851571 0.217756 +H 2.934367 -0.323227 -1.285053 diff --git a/structures_3d/LTVBDCSUPZIRDL-UHFFFAOYSA-F.pdb b/structures_3d/LTVBDCSUPZIRDL-UHFFFAOYSA-F.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bf21349de335ccfa25f4c5902107784898c18d56 --- /dev/null +++ b/structures_3d/LTVBDCSUPZIRDL-UHFFFAOYSA-F.pdb @@ -0,0 +1,229 @@ +HETATM 1 O1 UNL 1 -1.943 -0.112 1.983 1.00 0.00 O +HETATM 2 C1 UNL 1 -3.019 -0.104 2.829 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.543 -1.353 3.217 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.950 -2.655 2.711 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.415 -3.153 1.352 1.00 0.00 C +HETATM 6 C5 UNL 1 -4.472 -4.084 1.308 1.00 0.00 C +HETATM 7 C6 UNL 1 -4.996 -4.519 0.081 1.00 0.00 C +HETATM 8 C7 UNL 1 -4.565 -3.936 -1.113 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.510 -3.008 -1.110 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.857 -2.731 0.117 1.00 0.00 C +HETATM 11 O2 UNL 1 -1.663 -2.049 0.013 1.00 0.00 O +HETATM 12 C10 UNL 1 -0.534 -2.740 0.597 1.00 0.00 C +HETATM 13 C11 UNL 1 0.548 -3.082 -0.444 1.00 0.00 C +HETATM 14 O3 UNL 1 1.672 -2.173 -0.343 1.00 0.00 O +HETATM 15 C12 UNL 1 2.881 -2.834 -0.381 1.00 0.00 C +HETATM 16 C13 UNL 1 3.424 -3.187 -1.638 1.00 0.00 C +HETATM 17 C14 UNL 1 2.872 -2.644 -2.942 1.00 0.00 C +HETATM 18 C15 UNL 1 3.446 -1.315 -3.400 1.00 0.00 C +HETATM 19 C16 UNL 1 4.414 -1.295 -4.424 1.00 0.00 C +HETATM 20 C17 UNL 1 4.880 -0.078 -4.945 1.00 0.00 C +HETATM 21 C18 UNL 1 4.415 1.138 -4.425 1.00 0.00 C +HETATM 22 C19 UNL 1 3.449 1.155 -3.401 1.00 0.00 C +HETATM 23 C20 UNL 1 2.873 2.471 -2.905 1.00 0.00 C +HETATM 24 C21 UNL 1 3.434 3.005 -1.596 1.00 0.00 C +HETATM 25 C22 UNL 1 2.900 2.706 -0.321 1.00 0.00 C +HETATM 26 O4 UNL 1 1.690 2.070 -0.141 1.00 0.00 O +HETATM 27 C23 UNL 1 0.548 2.840 -0.590 1.00 0.00 C +HETATM 28 C24 UNL 1 -0.492 3.024 0.535 1.00 0.00 C +HETATM 29 O5 UNL 1 -1.627 2.129 0.397 1.00 0.00 O +HETATM 30 C25 UNL 1 -2.816 2.828 0.484 1.00 0.00 C +HETATM 31 C26 UNL 1 -3.352 3.122 1.761 1.00 0.00 C +HETATM 32 C27 UNL 1 -2.848 2.454 3.024 1.00 0.00 C +HETATM 33 C28 UNL 1 -3.486 1.115 3.362 1.00 0.00 C +HETATM 34 C29 UNL 1 -4.503 1.061 4.339 1.00 0.00 C +HETATM 35 C30 UNL 1 -5.019 -0.174 4.761 1.00 0.00 C +HETATM 36 C31 UNL 1 -4.559 -1.371 4.196 1.00 0.00 C +HETATM 37 S1 UNL 1 -6.148 -0.230 6.195 1.00 0.00 S +HETATM 38 O6 UNL 1 -5.839 -1.508 6.841 1.00 0.00 O +HETATM 39 O7 UNL 1 -5.763 0.936 6.992 1.00 0.00 O +HETATM 40 O8 UNL 1 -7.475 -0.156 5.592 1.00 0.00 O1- +HETATM 41 C32 UNL 1 -4.385 4.071 1.843 1.00 0.00 C +HETATM 42 C33 UNL 1 -4.891 4.661 0.679 1.00 0.00 C +HETATM 43 C34 UNL 1 -4.479 4.214 -0.582 1.00 0.00 C +HETATM 44 C35 UNL 1 -3.450 3.264 -0.700 1.00 0.00 C +HETATM 45 C36 UNL 1 -3.050 2.771 -2.076 1.00 0.00 C +HETATM 46 C37 UNL 1 -3.699 1.482 -2.554 1.00 0.00 C +HETATM 47 C38 UNL 1 -3.157 0.218 -2.238 1.00 0.00 C +HETATM 48 C39 UNL 1 -3.719 -0.993 -2.704 1.00 0.00 C +HETATM 49 C40 UNL 1 -3.097 -2.350 -2.418 1.00 0.00 C +HETATM 50 C41 UNL 1 -4.846 -0.905 -3.547 1.00 0.00 C +HETATM 51 C42 UNL 1 -5.366 0.345 -3.918 1.00 0.00 C +HETATM 52 C43 UNL 1 -4.828 1.530 -3.393 1.00 0.00 C +HETATM 53 S2 UNL 1 -6.726 0.453 -5.126 1.00 0.00 S +HETATM 54 O9 UNL 1 -7.328 -0.879 -5.126 1.00 0.00 O +HETATM 55 O10 UNL 1 -7.588 1.510 -4.603 1.00 0.00 O +HETATM 56 O11 UNL 1 -6.041 0.796 -6.372 1.00 0.00 O1- +HETATM 57 O12 UNL 1 -2.001 0.208 -1.512 1.00 0.00 O +HETATM 58 S3 UNL 1 -6.061 6.052 0.785 1.00 0.00 S +HETATM 59 O13 UNL 1 -6.504 6.078 2.176 1.00 0.00 O +HETATM 60 O14 UNL 1 -7.103 5.718 -0.186 1.00 0.00 O +HETATM 61 O15 UNL 1 -5.229 7.196 0.406 1.00 0.00 O1- +HETATM 62 C44 UNL 1 3.612 3.019 0.864 1.00 0.00 C +HETATM 63 C45 UNL 1 3.167 2.530 2.233 1.00 0.00 C +HETATM 64 C46 UNL 1 3.700 1.182 2.693 1.00 0.00 C +HETATM 65 C47 UNL 1 3.243 -0.052 2.190 1.00 0.00 C +HETATM 66 C48 UNL 1 3.691 -1.300 2.682 1.00 0.00 C +HETATM 67 C49 UNL 1 3.100 -2.614 2.183 1.00 0.00 C +HETATM 68 C50 UNL 1 3.553 -3.136 0.828 1.00 0.00 C +HETATM 69 C51 UNL 1 4.658 -4.005 0.765 1.00 0.00 C +HETATM 70 C52 UNL 1 5.098 -4.510 -0.465 1.00 0.00 C +HETATM 71 C53 UNL 1 4.529 -4.053 -1.660 1.00 0.00 C +HETATM 72 S4 UNL 1 6.433 -5.743 -0.499 1.00 0.00 S +HETATM 73 O16 UNL 1 7.355 -5.308 0.546 1.00 0.00 O +HETATM 74 O17 UNL 1 6.975 -5.677 -1.855 1.00 0.00 O +HETATM 75 O18 UNL 1 5.738 -6.999 -0.203 1.00 0.00 O1- +HETATM 76 C54 UNL 1 4.591 -1.297 3.767 1.00 0.00 C +HETATM 77 C55 UNL 1 5.018 -0.082 4.323 1.00 0.00 C +HETATM 78 C56 UNL 1 4.603 1.145 3.777 1.00 0.00 C +HETATM 79 S5 UNL 1 6.092 -0.061 5.796 1.00 0.00 S +HETATM 80 O19 UNL 1 7.150 0.883 5.440 1.00 0.00 O +HETATM 81 O20 UNL 1 6.537 -1.446 5.949 1.00 0.00 O +HETATM 82 O21 UNL 1 5.198 0.404 6.855 1.00 0.00 O1- +HETATM 83 O22 UNL 1 2.288 -0.127 1.220 1.00 0.00 O +HETATM 84 C57 UNL 1 4.748 3.844 0.767 1.00 0.00 C +HETATM 85 C58 UNL 1 5.188 4.295 -0.482 1.00 0.00 C +HETATM 86 C59 UNL 1 4.576 3.833 -1.652 1.00 0.00 C +HETATM 87 S6 UNL 1 6.548 5.505 -0.559 1.00 0.00 S +HETATM 88 O23 UNL 1 7.643 4.852 0.151 1.00 0.00 O +HETATM 89 O24 UNL 1 6.780 5.721 -1.986 1.00 0.00 O +HETATM 90 O25 UNL 1 5.985 6.673 0.122 1.00 0.00 O1- +HETATM 91 C60 UNL 1 2.972 -0.081 -2.919 1.00 0.00 C +HETATM 92 O26 UNL 1 1.941 -0.036 -2.022 1.00 0.00 O +HETATM 93 S7 UNL 1 5.940 -0.088 -6.428 1.00 0.00 S +HETATM 94 O27 UNL 1 5.557 -1.319 -7.125 1.00 0.00 O +HETATM 95 O28 UNL 1 5.561 1.130 -7.143 1.00 0.00 O +HETATM 96 O29 UNL 1 7.293 -0.087 -5.881 1.00 0.00 O1- +HETATM 97 S8 UNL 1 -6.261 -5.827 0.055 1.00 0.00 S +HETATM 98 O30 UNL 1 -7.110 -5.542 1.204 1.00 0.00 O +HETATM 99 O31 UNL 1 -6.919 -5.670 -1.242 1.00 0.00 O +HETATM 100 O32 UNL 1 -5.477 -7.064 0.167 1.00 0.00 O1- +HETATM 101 H1 UNL 1 -2.042 0.624 1.347 1.00 0.00 H +HETATM 102 H2 UNL 1 -3.169 -3.443 3.446 1.00 0.00 H +HETATM 103 H3 UNL 1 -1.859 -2.587 2.761 1.00 0.00 H +HETATM 104 H4 UNL 1 -4.899 -4.483 2.224 1.00 0.00 H +HETATM 105 H5 UNL 1 -5.043 -4.227 -2.043 1.00 0.00 H +HETATM 106 H6 UNL 1 -0.122 -2.084 1.371 1.00 0.00 H +HETATM 107 H7 UNL 1 -0.845 -3.682 1.064 1.00 0.00 H +HETATM 108 H8 UNL 1 0.873 -4.117 -0.275 1.00 0.00 H +HETATM 109 H9 UNL 1 0.138 -3.006 -1.455 1.00 0.00 H +HETATM 110 H10 UNL 1 1.781 -2.562 -2.895 1.00 0.00 H +HETATM 111 H11 UNL 1 3.033 -3.398 -3.725 1.00 0.00 H +HETATM 112 H12 UNL 1 4.781 -2.225 -4.856 1.00 0.00 H +HETATM 113 H13 UNL 1 4.786 2.066 -4.855 1.00 0.00 H +HETATM 114 H14 UNL 1 3.031 3.235 -3.681 1.00 0.00 H +HETATM 115 H15 UNL 1 1.782 2.393 -2.861 1.00 0.00 H +HETATM 116 H16 UNL 1 0.108 2.312 -1.443 1.00 0.00 H +HETATM 117 H17 UNL 1 0.868 3.841 -0.922 1.00 0.00 H +HETATM 118 H18 UNL 1 -0.039 2.820 1.507 1.00 0.00 H +HETATM 119 H19 UNL 1 -0.818 4.073 0.528 1.00 0.00 H +HETATM 120 H20 UNL 1 -1.759 2.329 2.984 1.00 0.00 H +HETATM 121 H21 UNL 1 -2.994 3.143 3.869 1.00 0.00 H +HETATM 122 H22 UNL 1 -4.864 1.972 4.814 1.00 0.00 H +HETATM 123 H23 UNL 1 -4.961 -2.315 4.558 1.00 0.00 H +HETATM 124 H24 UNL 1 -4.789 4.371 2.806 1.00 0.00 H +HETATM 125 H25 UNL 1 -4.952 4.634 -1.467 1.00 0.00 H +HETATM 126 H26 UNL 1 -1.961 2.680 -2.148 1.00 0.00 H +HETATM 127 H27 UNL 1 -3.277 3.559 -2.807 1.00 0.00 H +HETATM 128 H28 UNL 1 -2.005 -2.272 -2.478 1.00 0.00 H +HETATM 129 H29 UNL 1 -3.345 -3.034 -3.243 1.00 0.00 H +HETATM 130 H30 UNL 1 -5.303 -1.803 -3.957 1.00 0.00 H +HETATM 131 H31 UNL 1 -5.280 2.478 -3.660 1.00 0.00 H +HETATM 132 H32 UNL 1 -2.009 -0.567 -0.911 1.00 0.00 H +HETATM 133 H33 UNL 1 2.072 2.515 2.303 1.00 0.00 H +HETATM 134 H34 UNL 1 3.452 3.296 2.970 1.00 0.00 H +HETATM 135 H35 UNL 1 3.313 -3.397 2.927 1.00 0.00 H +HETATM 136 H36 UNL 1 2.005 -2.541 2.218 1.00 0.00 H +HETATM 137 H37 UNL 1 5.168 -4.319 1.671 1.00 0.00 H +HETATM 138 H38 UNL 1 4.955 -4.386 -2.602 1.00 0.00 H +HETATM 139 H39 UNL 1 4.938 -2.228 4.203 1.00 0.00 H +HETATM 140 H40 UNL 1 4.971 2.062 4.225 1.00 0.00 H +HETATM 141 H41 UNL 1 2.046 0.756 0.871 1.00 0.00 H +HETATM 142 H42 UNL 1 5.289 4.157 1.658 1.00 0.00 H +HETATM 143 H43 UNL 1 4.998 4.123 -2.613 1.00 0.00 H +HETATM 144 H44 UNL 1 2.142 -0.654 -1.289 1.00 0.00 H +CONECT 1 2 101 +CONECT 2 3 3 33 +CONECT 3 4 36 +CONECT 4 5 102 103 +CONECT 5 6 6 10 +CONECT 6 7 104 +CONECT 7 8 8 97 +CONECT 8 9 105 +CONECT 9 10 10 49 +CONECT 10 11 +CONECT 11 12 +CONECT 12 13 106 107 +CONECT 13 14 108 109 +CONECT 14 15 +CONECT 15 16 16 68 +CONECT 16 17 71 +CONECT 17 18 110 111 +CONECT 18 19 91 91 +CONECT 19 20 20 112 +CONECT 20 21 93 +CONECT 21 22 22 113 +CONECT 22 23 91 +CONECT 23 24 114 115 +CONECT 24 25 25 86 +CONECT 25 26 62 +CONECT 26 27 +CONECT 27 28 116 117 +CONECT 28 29 118 119 +CONECT 29 30 +CONECT 30 31 44 44 +CONECT 31 32 41 41 +CONECT 32 33 120 121 +CONECT 33 34 34 +CONECT 34 35 122 +CONECT 35 36 36 37 +CONECT 36 123 +CONECT 37 38 38 39 39 +CONECT 37 40 +CONECT 41 42 124 +CONECT 42 43 43 58 +CONECT 43 44 125 +CONECT 44 45 +CONECT 45 46 126 127 +CONECT 46 47 52 52 +CONECT 47 48 48 57 +CONECT 48 49 50 +CONECT 49 128 129 +CONECT 50 51 51 130 +CONECT 51 52 53 +CONECT 52 131 +CONECT 53 54 54 55 55 +CONECT 53 56 +CONECT 57 132 +CONECT 58 59 59 60 60 +CONECT 58 61 +CONECT 62 63 84 84 +CONECT 63 64 133 134 +CONECT 64 65 78 78 +CONECT 65 66 66 83 +CONECT 66 67 76 +CONECT 67 68 135 136 +CONECT 68 69 69 +CONECT 69 70 137 +CONECT 70 71 71 72 +CONECT 71 138 +CONECT 72 73 73 74 74 +CONECT 72 75 +CONECT 76 77 77 139 +CONECT 77 78 79 +CONECT 78 140 +CONECT 79 80 80 81 81 +CONECT 79 82 +CONECT 83 141 +CONECT 84 85 142 +CONECT 85 86 86 87 +CONECT 86 143 +CONECT 87 88 88 89 89 +CONECT 87 90 +CONECT 91 92 +CONECT 92 144 +CONECT 93 94 94 95 95 +CONECT 93 96 +CONECT 97 98 98 99 99 +CONECT 97 100 +END diff --git a/structures_3d/LTVBDCSUPZIRDL-UHFFFAOYSA-F.sdf b/structures_3d/LTVBDCSUPZIRDL-UHFFFAOYSA-F.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1f2765a82e93b64b2aa36e91eaee29f943e454ba --- /dev/null +++ b/structures_3d/LTVBDCSUPZIRDL-UHFFFAOYSA-F.sdf @@ -0,0 +1,304 @@ + + RDKit 3D + +144154 0 0 0 0 0 0 0 0999 V2000 + -1.9435 -0.1120 1.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0188 -0.1036 2.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5429 -1.3532 3.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9496 -2.6549 2.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4145 -3.1530 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4725 -4.0836 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9960 -4.5192 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5653 -3.9362 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5101 -3.0078 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8567 -2.7312 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6631 -2.0486 0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5336 -2.7400 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5483 -3.0820 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6719 -2.1730 -0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8812 -2.8344 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4238 -3.1867 -1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8716 -2.6436 -2.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4464 -1.3153 -3.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4142 -1.2950 -4.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8797 -0.0783 -4.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4153 1.1381 -4.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4490 1.1549 -3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8726 2.4713 -2.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4343 3.0054 -1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9000 2.7057 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6898 2.0699 -0.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5478 2.8395 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4917 3.0235 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6274 2.1295 0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8155 2.8277 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3518 3.1220 1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8483 2.4537 3.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4860 1.1153 3.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5031 1.0608 4.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0189 -0.1745 4.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5593 -1.3711 4.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1480 -0.2303 6.1954 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8388 -1.5085 6.8406 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7625 0.9362 6.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4746 -0.1560 5.5924 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3846 4.0708 1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8908 4.6610 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4788 4.2139 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4500 3.2641 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0495 2.7707 -2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6990 1.4815 -2.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1570 0.2179 -2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7192 -0.9934 -2.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0968 -2.3499 -2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8463 -0.9055 -3.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3659 0.3452 -3.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8278 1.5298 -3.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7258 0.4530 -5.1263 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3275 -0.8787 -5.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5882 1.5098 -4.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0407 0.7956 -6.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0006 0.2076 -1.5123 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0614 6.0525 0.7853 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5039 6.0778 2.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1029 5.7176 -0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2289 7.1962 0.4056 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6119 3.0192 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1670 2.5303 2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7005 1.1823 2.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2433 -0.0524 2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6906 -1.3002 2.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1001 -2.6140 2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5535 -3.1356 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6580 -4.0047 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0975 -4.5097 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5288 -4.0530 -1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4334 -5.7433 -0.4987 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3549 -5.3083 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9748 -5.6766 -1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7384 -6.9990 -0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5915 -1.2967 3.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0182 -0.0815 4.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6026 1.1447 3.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0923 -0.0611 5.7964 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1497 0.8829 5.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5368 -1.4464 5.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1980 0.4041 6.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2882 -0.1269 1.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7481 3.8436 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1880 4.2946 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5758 3.8328 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5481 5.5048 -0.5588 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6426 4.8519 0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7799 5.7214 -1.9857 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9848 6.6733 0.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9722 -0.0806 -2.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9412 -0.0364 -2.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9399 -0.0884 -6.4285 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5568 -1.3192 -7.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5613 1.1301 -7.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2931 -0.0869 -5.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2613 -5.8275 0.0550 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1100 -5.5422 1.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9193 -5.6695 -1.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4772 -7.0637 0.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0425 0.6243 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1689 -3.4434 3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8587 -2.5873 2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8988 -4.4834 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0433 -4.2272 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1219 -2.0841 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8448 -3.6815 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8731 -4.1167 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1378 -3.0065 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7808 -2.5619 -2.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0335 -3.3977 -3.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7807 -2.2245 -4.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7858 2.0663 -4.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0307 3.2353 -3.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7820 2.3929 -2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1082 2.3125 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8676 3.8415 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0385 2.8195 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8176 4.0729 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7595 2.3290 2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9935 3.1431 3.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8640 1.9724 4.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9608 -2.3154 4.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7888 4.3711 2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9517 4.6337 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9607 2.6801 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2767 3.5586 -2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0048 -2.2718 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3454 -3.0344 -3.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3028 -1.8027 -3.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2804 2.4782 -3.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0092 -0.5671 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0723 2.5149 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4519 3.2964 2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3131 -3.3971 2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0055 -2.5414 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1684 -4.3190 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9551 -4.3860 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9384 -2.2282 4.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9711 2.0619 4.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0458 0.7565 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2892 4.1566 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9976 4.1230 -2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1424 -0.6544 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 35 37 1 0 + 37 38 2 0 + 37 39 2 0 + 37 40 1 0 + 31 41 2 0 + 41 42 1 0 + 42 43 2 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 48 50 1 0 + 50 51 2 0 + 51 52 1 0 + 51 53 1 0 + 53 54 2 0 + 53 55 2 0 + 53 56 1 0 + 47 57 1 0 + 42 58 1 0 + 58 59 2 0 + 58 60 2 0 + 58 61 1 0 + 25 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 2 0 + 66 67 1 0 + 67 68 1 0 + 68 69 2 0 + 69 70 1 0 + 70 71 2 0 + 70 72 1 0 + 72 73 2 0 + 72 74 2 0 + 72 75 1 0 + 66 76 1 0 + 76 77 2 0 + 77 78 1 0 + 77 79 1 0 + 79 80 2 0 + 79 81 2 0 + 79 82 1 0 + 65 83 1 0 + 62 84 2 0 + 84 85 1 0 + 85 86 2 0 + 85 87 1 0 + 87 88 2 0 + 87 89 2 0 + 87 90 1 0 + 22 91 1 0 + 91 92 1 0 + 20 93 1 0 + 93 94 2 0 + 93 95 2 0 + 93 96 1 0 + 7 97 1 0 + 97 98 2 0 + 97 99 2 0 + 97100 1 0 + 33 2 1 0 + 52 46 2 0 + 78 64 2 0 + 36 3 1 0 + 10 5 1 0 + 68 15 1 0 + 49 9 1 0 + 71 16 1 0 + 91 18 2 0 + 86 24 1 0 + 44 30 2 0 + 1101 1 0 + 4102 1 0 + 4103 1 0 + 6104 1 0 + 8105 1 0 + 12106 1 0 + 12107 1 0 + 13108 1 0 + 13109 1 0 + 17110 1 0 + 17111 1 0 + 19112 1 0 + 21113 1 0 + 23114 1 0 + 23115 1 0 + 27116 1 0 + 27117 1 0 + 28118 1 0 + 28119 1 0 + 32120 1 0 + 32121 1 0 + 34122 1 0 + 36123 1 0 + 41124 1 0 + 43125 1 0 + 45126 1 0 + 45127 1 0 + 49128 1 0 + 49129 1 0 + 50130 1 0 + 52131 1 0 + 57132 1 0 + 63133 1 0 + 63134 1 0 + 67135 1 0 + 67136 1 0 + 69137 1 0 + 71138 1 0 + 76139 1 0 + 78140 1 0 + 83141 1 0 + 84142 1 0 + 86143 1 0 + 92144 1 0 +M CHG 8 40 -1 56 -1 61 -1 75 -1 82 -1 90 -1 96 -1 100 -1 +M END diff --git a/structures_3d/LTVBDCSUPZIRDL-UHFFFAOYSA-F.xyz b/structures_3d/LTVBDCSUPZIRDL-UHFFFAOYSA-F.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3ea7d9f38320a20e227896b53c1e9945fdf83c45 --- /dev/null +++ b/structures_3d/LTVBDCSUPZIRDL-UHFFFAOYSA-F.xyz @@ -0,0 +1,146 @@ +144 + +O -1.943459 -0.111978 1.982831 +C -3.018772 -0.103615 2.828691 +C -3.542916 -1.353181 3.216712 +C -2.949607 -2.654935 2.711131 +C -3.414529 -3.153017 1.352017 +C -4.472472 -4.083579 1.307641 +C -4.995955 -4.519162 0.081414 +C -4.565264 -3.936207 -1.112741 +C -3.510134 -3.007832 -1.109951 +C -2.856658 -2.731213 0.116648 +O -1.663089 -2.048629 0.012539 +C -0.533594 -2.739955 0.596781 +C 0.548347 -3.082035 -0.443641 +O 1.671881 -2.172982 -0.343230 +C 2.881182 -2.834378 -0.380699 +C 3.423839 -3.186663 -1.638149 +C 2.871596 -2.643649 -2.942017 +C 3.446430 -1.315258 -3.399766 +C 4.414216 -1.294976 -4.424323 +C 4.879707 -0.078311 -4.945310 +C 4.415305 1.138100 -4.425091 +C 3.449047 1.154919 -3.400780 +C 2.872585 2.471302 -2.905236 +C 3.434279 3.005363 -1.596452 +C 2.899987 2.705660 -0.321099 +O 1.689792 2.069875 -0.141156 +C 0.547769 2.839530 -0.589729 +C -0.491654 3.023523 0.534581 +O -1.627422 2.129472 0.396627 +C -2.815536 2.827711 0.483708 +C -3.351823 3.122014 1.760876 +C -2.848278 2.453664 3.024310 +C -3.485970 1.115302 3.362335 +C -4.503128 1.060837 4.338944 +C -5.018875 -0.174495 4.761263 +C -4.559332 -1.371149 4.196253 +S -6.147951 -0.230289 6.195449 +O -5.838829 -1.508454 6.840552 +O -5.762505 0.936227 6.992211 +O -7.474579 -0.156011 5.592409 +C -4.384569 4.070783 1.842792 +C -4.890816 4.661030 0.679062 +C -4.478817 4.213916 -0.581876 +C -3.449991 3.264106 -0.699879 +C -3.049506 2.770653 -2.076135 +C -3.698963 1.481526 -2.553557 +C -3.156975 0.217895 -2.237510 +C -3.719173 -0.993427 -2.703993 +C -3.096768 -2.349933 -2.418461 +C -4.846344 -0.905494 -3.547390 +C -5.365915 0.345226 -3.918131 +C -4.827805 1.529765 -3.393464 +S -6.725840 0.453038 -5.126259 +O -7.327545 -0.878710 -5.126077 +O -7.588224 1.509799 -4.602836 +O -6.040730 0.795566 -6.372341 +O -2.000645 0.207599 -1.512308 +S -6.061371 6.052483 0.785330 +O -6.503915 6.077774 2.176475 +O -7.102921 5.717596 -0.185906 +O -5.228861 7.196240 0.405606 +C 3.611899 3.019231 0.863751 +C 3.167033 2.530346 2.233378 +C 3.700450 1.182266 2.693405 +C 3.243260 -0.052382 2.189843 +C 3.690596 -1.300186 2.682302 +C 3.100140 -2.613956 2.182712 +C 3.553476 -3.135646 0.827758 +C 4.657998 -4.004659 0.765011 +C 5.097518 -4.509666 -0.464567 +C 4.528772 -4.053020 -1.659772 +S 6.433448 -5.743266 -0.498716 +O 7.354905 -5.308337 0.546125 +O 6.974780 -5.676618 -1.855134 +O 5.738428 -6.999041 -0.203439 +C 4.591450 -1.296670 3.767069 +C 5.018212 -0.081539 4.323129 +C 4.602625 1.144725 3.776853 +S 6.092321 -0.061110 5.796359 +O 7.149699 0.882904 5.440481 +O 6.536799 -1.446398 5.949272 +O 5.197974 0.404095 6.855423 +O 2.288212 -0.126856 1.219572 +C 4.748060 3.843588 0.766795 +C 5.187972 4.294586 -0.481779 +C 4.575835 3.832778 -1.652416 +S 6.548138 5.504796 -0.558792 +O 7.642618 4.851947 0.150763 +O 6.779905 5.721389 -1.985683 +O 5.984779 6.673252 0.122329 +C 2.972242 -0.080568 -2.919470 +O 1.941192 -0.036386 -2.022489 +S 5.939894 -0.088377 -6.428455 +O 5.556790 -1.319151 -7.124738 +O 5.561257 1.130079 -7.143437 +O 7.293107 -0.086924 -5.880581 +S -6.261270 -5.827485 0.054975 +O -7.110007 -5.542220 1.204435 +O -6.919337 -5.669529 -1.241632 +O -5.477167 -7.063721 0.167360 +H -2.042454 0.624319 1.347371 +H -3.168912 -3.443365 3.446371 +H -1.858690 -2.587337 2.760671 +H -4.898786 -4.483417 2.223519 +H -5.043347 -4.227245 -2.043098 +H -0.121899 -2.084096 1.371150 +H -0.844794 -3.681500 1.063569 +H 0.873116 -4.116699 -0.275283 +H 0.137846 -3.006481 -1.454753 +H 1.780840 -2.561899 -2.894519 +H 3.033491 -3.397682 -3.725007 +H 4.780746 -2.224548 -4.855724 +H 4.785787 2.066298 -4.855030 +H 3.030734 3.235333 -3.680565 +H 1.781995 2.392890 -2.861231 +H 0.108237 2.312480 -1.442696 +H 0.867642 3.841466 -0.921597 +H -0.038527 2.819514 1.506719 +H -0.817563 4.072900 0.527839 +H -1.759489 2.328984 2.984074 +H -2.993533 3.143133 3.868812 +H -4.863980 1.972437 4.814086 +H -4.960799 -2.315377 4.558483 +H -4.788823 4.371051 2.806266 +H -4.951715 4.633661 -1.466585 +H -1.960700 2.680098 -2.147915 +H -3.276651 3.558596 -2.807497 +H -2.004799 -2.271773 -2.477751 +H -3.345350 -3.034405 -3.243259 +H -5.302799 -1.802746 -3.956749 +H -5.280399 2.478168 -3.659524 +H -2.009170 -0.567062 -0.910789 +H 2.072308 2.514898 2.303106 +H 3.451939 3.296374 2.969686 +H 3.313051 -3.397131 2.927222 +H 2.005494 -2.541427 2.218268 +H 5.168437 -4.319026 1.671111 +H 4.955056 -4.385953 -2.601802 +H 4.938448 -2.228235 4.202610 +H 4.971125 2.061929 4.225404 +H 2.045751 0.756461 0.870727 +H 5.289195 4.156647 1.658436 +H 4.997636 4.122951 -2.612705 +H 2.142362 -0.654431 -1.289117 diff --git a/structures_3d/LULAYUGMBFYYEX-UHFFFAOYSA-N.pdb b/structures_3d/LULAYUGMBFYYEX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..273b1ace201e71f2a5ff35c0079427950ea1556f --- /dev/null +++ b/structures_3d/LULAYUGMBFYYEX-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 CL1 UNL 1 -2.475 2.391 0.489 1.00 0.00 CL +HETATM 2 C1 UNL 1 -1.521 0.982 0.232 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.133 1.091 0.162 1.00 0.00 C +HETATM 4 C3 UNL 1 0.639 -0.058 -0.048 1.00 0.00 C +HETATM 5 C4 UNL 1 2.118 -0.004 -0.131 1.00 0.00 C +HETATM 6 O1 UNL 1 2.856 -0.955 -0.310 1.00 0.00 O +HETATM 7 O2 UNL 1 2.603 1.241 0.014 1.00 0.00 O +HETATM 8 C5 UNL 1 0.012 -1.304 -0.185 1.00 0.00 C +HETATM 9 C6 UNL 1 -1.379 -1.404 -0.113 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.146 -0.258 0.096 1.00 0.00 C +HETATM 11 H1 UNL 1 0.338 2.064 0.270 1.00 0.00 H +HETATM 12 H2 UNL 1 3.574 1.127 -0.061 1.00 0.00 H +HETATM 13 H3 UNL 1 0.607 -2.202 -0.348 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.862 -2.372 -0.220 1.00 0.00 H +HETATM 15 H5 UNL 1 -3.229 -0.337 0.151 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 10 +CONECT 3 4 11 +CONECT 4 5 8 8 +CONECT 5 6 6 7 +CONECT 7 12 +CONECT 8 9 13 +CONECT 9 10 10 14 +CONECT 10 15 +END diff --git a/structures_3d/LULAYUGMBFYYEX-UHFFFAOYSA-N.sdf b/structures_3d/LULAYUGMBFYYEX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f26989fefdf3279cdd3f9dff8d78e6abc64b0c4a --- /dev/null +++ b/structures_3d/LULAYUGMBFYYEX-UHFFFAOYSA-N.sdf @@ -0,0 +1,35 @@ + + RDKit 3D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + -2.4752 2.3911 0.4893 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5213 0.9817 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1334 1.0906 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6389 -0.0579 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1178 -0.0044 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8556 -0.9552 -0.3105 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6030 1.2406 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0120 -1.3044 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3787 -1.4036 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1464 -0.2579 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3384 2.0636 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5739 1.1272 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6066 -2.2021 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8617 -2.3721 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2293 -0.3371 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 2 0 + 8 9 1 0 + 9 10 2 0 + 2 10 1 0 + 3 11 1 0 + 7 12 1 0 + 8 13 1 0 + 9 14 1 0 + 10 15 1 0 +M END diff --git a/structures_3d/LULAYUGMBFYYEX-UHFFFAOYSA-N.xyz b/structures_3d/LULAYUGMBFYYEX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f07934b44df3f3b83b466017f7412f8e4c0ba2de --- /dev/null +++ b/structures_3d/LULAYUGMBFYYEX-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +Cl -2.475181 2.391051 0.489332 +C -1.521255 0.981720 0.232017 +C -0.133401 1.090590 0.161865 +C 0.638855 -0.057907 -0.047511 +C 2.117774 -0.004406 -0.131073 +O 2.855584 -0.955209 -0.310477 +O 2.602951 1.240601 0.014447 +C 0.011977 -1.304429 -0.184514 +C -1.378679 -1.403613 -0.112825 +C -2.146442 -0.257911 0.095881 +H 0.338429 2.063565 0.269880 +H 3.573884 1.127203 -0.061336 +H 0.606555 -2.202094 -0.347607 +H -1.861703 -2.372110 -0.219518 +H -3.229348 -0.337051 0.151437 diff --git a/structures_3d/LUPNKHXLFSSUGS-UHFFFAOYSA-M.pdb b/structures_3d/LUPNKHXLFSSUGS-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..92daf57eb3a71a77ba240b6b141c23445be30a38 --- /dev/null +++ b/structures_3d/LUPNKHXLFSSUGS-UHFFFAOYSA-M.pdb @@ -0,0 +1,11 @@ +HETATM 1 C1 UNL 1 0.170 0.873 1.680 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.850 -0.270 1.873 1.00 0.00 C +HETATM 3 O1 UNL 1 -2.039 -0.068 1.487 1.00 0.00 O +HETATM 4 O2 UNL 1 -0.372 -1.318 2.413 1.00 0.00 O1- +HETATM 5 CL1 UNL 1 0.369 1.277 -0.050 1.00 0.00 CL +HETATM 6 CL2 UNL 1 -0.311 2.330 2.596 1.00 0.00 CL +HETATM 7 NA1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 NA1+ +HETATM 8 H1 UNL 1 1.154 0.573 2.052 1.00 0.00 H +CONECT 1 2 5 6 8 +CONECT 2 3 3 4 +END diff --git a/structures_3d/LUPNKHXLFSSUGS-UHFFFAOYSA-M.sdf b/structures_3d/LUPNKHXLFSSUGS-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8fe4ecfbb0793169d72aa41cb02f233941b72290 --- /dev/null +++ b/structures_3d/LUPNKHXLFSSUGS-UHFFFAOYSA-M.sdf @@ -0,0 +1,20 @@ + + RDKit 3D + + 8 6 0 0 0 0 0 0 0 0999 V2000 + 0.1702 0.8731 1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8500 -0.2704 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0389 -0.0675 1.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3719 -1.3178 2.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3692 1.2767 -0.0501 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3110 2.3305 2.5964 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Na 0 0 0 0 0 15 0 0 0 0 0 0 + 1.1539 0.5727 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 1 5 1 0 + 1 6 1 0 + 1 8 1 0 +M CHG 2 4 -1 7 1 +M END diff --git a/structures_3d/LUPNKHXLFSSUGS-UHFFFAOYSA-M.xyz b/structures_3d/LUPNKHXLFSSUGS-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e2fc93a8db14b96570dca8e2c0f01fb513c0b114 --- /dev/null +++ b/structures_3d/LUPNKHXLFSSUGS-UHFFFAOYSA-M.xyz @@ -0,0 +1,10 @@ +8 + +C 0.170154 0.873147 1.679888 +C -0.850024 -0.270357 1.873019 +O -2.038891 -0.067524 1.486658 +O -0.371886 -1.317777 2.413025 +Cl 0.369217 1.276688 -0.050051 +Cl -0.310968 2.330464 2.596362 +Na -4.990559 0.713629 -2.431906 +H 1.153909 0.572679 2.052383 diff --git a/structures_3d/LUSZGTFNYDARNI-UHFFFAOYSA-N.pdb b/structures_3d/LUSZGTFNYDARNI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..725a19196790de373ed26a5e1e589fd71143cc76 --- /dev/null +++ b/structures_3d/LUSZGTFNYDARNI-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 2.609 -0.446 -0.286 1.00 0.00 C +HETATM 2 O1 UNL 1 2.095 0.900 -0.353 1.00 0.00 O +HETATM 3 C2 UNL 1 0.767 0.677 -0.164 1.00 0.00 C +HETATM 4 C3 UNL 1 0.478 -0.658 0.004 1.00 0.00 C +HETATM 5 O2 UNL 1 1.589 -1.441 -0.059 1.00 0.00 O +HETATM 6 C4 UNL 1 -0.810 -1.106 0.211 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.817 -0.143 0.244 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.532 1.220 0.074 1.00 0.00 C +HETATM 9 C7 UNL 1 -0.216 1.643 -0.134 1.00 0.00 C +HETATM 10 O3 UNL 1 -3.122 -0.490 0.443 1.00 0.00 O +HETATM 11 H1 UNL 1 3.340 -0.502 0.529 1.00 0.00 H +HETATM 12 H2 UNL 1 3.118 -0.675 -1.230 1.00 0.00 H +HETATM 13 H3 UNL 1 -1.009 -2.162 0.340 1.00 0.00 H +HETATM 14 H4 UNL 1 -2.339 1.947 0.105 1.00 0.00 H +HETATM 15 H5 UNL 1 0.023 2.691 -0.267 1.00 0.00 H +HETATM 16 H6 UNL 1 -3.174 -1.455 0.544 1.00 0.00 H +CONECT 1 2 5 11 12 +CONECT 2 3 +CONECT 3 4 4 9 +CONECT 4 5 6 +CONECT 6 7 7 13 +CONECT 7 8 10 +CONECT 8 9 9 14 +CONECT 9 15 +CONECT 10 16 +END diff --git a/structures_3d/LUSZGTFNYDARNI-UHFFFAOYSA-N.sdf b/structures_3d/LUSZGTFNYDARNI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ad40d7007b738ddee290f00d7c91bdaabd06a5ea --- /dev/null +++ b/structures_3d/LUSZGTFNYDARNI-UHFFFAOYSA-N.sdf @@ -0,0 +1,38 @@ + + RDKit 3D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 2.6092 -0.4462 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0951 0.8999 -0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7673 0.6771 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4776 -0.6582 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5885 -1.4411 -0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8102 -1.1060 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8169 -0.1425 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5316 1.2201 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2160 1.6429 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1215 -0.4905 0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3399 -0.5021 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1175 -0.6748 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0092 -2.1619 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3390 1.9471 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0232 2.6914 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1739 -1.4554 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 7 10 1 0 + 5 1 1 0 + 9 3 1 0 + 1 11 1 0 + 1 12 1 0 + 6 13 1 0 + 8 14 1 0 + 9 15 1 0 + 10 16 1 0 +M END diff --git a/structures_3d/LUSZGTFNYDARNI-UHFFFAOYSA-N.xyz b/structures_3d/LUSZGTFNYDARNI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1b7eb44f212ea2dc32b89d71058917e449cb4017 --- /dev/null +++ b/structures_3d/LUSZGTFNYDARNI-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C 2.609197 -0.446155 -0.286068 +O 2.095099 0.899935 -0.353269 +C 0.767332 0.677147 -0.163518 +C 0.477627 -0.658180 0.004251 +O 1.588526 -1.441089 -0.059311 +C -0.810222 -1.105968 0.211052 +C -1.816865 -0.142535 0.243706 +C -1.531613 1.220096 0.073820 +C -0.216011 1.642865 -0.134034 +O -3.121517 -0.490488 0.442831 +H 3.339889 -0.502089 0.529067 +H 3.117500 -0.674837 -1.229899 +H -1.009236 -2.161908 0.339917 +H -2.339020 1.947127 0.104505 +H 0.023201 2.691441 -0.267253 +H -3.173888 -1.455362 0.544203 diff --git a/structures_3d/LVNQVIZBPSRXAN-UHFFFAOYSA-N.pdb b/structures_3d/LVNQVIZBPSRXAN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..568e20d05c8a9df9f6f1a64825128a3d01e7df06 --- /dev/null +++ b/structures_3d/LVNQVIZBPSRXAN-UHFFFAOYSA-N.pdb @@ -0,0 +1,69 @@ +HETATM 1 C1 UNL 1 -2.408 -1.797 -0.391 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.587 -2.251 -1.616 1.00 0.00 C +HETATM 3 O1 UNL 1 -0.211 -2.446 -1.269 1.00 0.00 O +HETATM 4 C3 UNL 1 0.606 -1.366 -1.736 1.00 0.00 C +HETATM 5 C4 UNL 1 1.959 -1.332 -1.006 1.00 0.00 C +HETATM 6 N1 UNL 1 1.849 -0.583 0.259 1.00 0.00 N +HETATM 7 C5 UNL 1 1.587 -1.478 1.399 1.00 0.00 C +HETATM 8 C6 UNL 1 1.060 -0.789 2.679 1.00 0.00 C +HETATM 9 O2 UNL 1 -0.153 -0.063 2.468 1.00 0.00 O +HETATM 10 C7 UNL 1 -1.310 -0.904 2.445 1.00 0.00 C +HETATM 11 C8 UNL 1 -2.391 -0.293 1.533 1.00 0.00 C +HETATM 12 N2 UNL 1 -2.076 -0.443 0.095 1.00 0.00 N +HETATM 13 C9 UNL 1 -2.725 0.607 -0.717 1.00 0.00 C +HETATM 14 C10 UNL 1 -1.991 1.962 -0.637 1.00 0.00 C +HETATM 15 O3 UNL 1 -0.990 2.044 -1.658 1.00 0.00 O +HETATM 16 C11 UNL 1 -0.040 3.089 -1.410 1.00 0.00 C +HETATM 17 C12 UNL 1 1.126 2.611 -0.535 1.00 0.00 C +HETATM 18 O4 UNL 1 2.043 1.864 -1.340 1.00 0.00 O +HETATM 19 C13 UNL 1 3.198 1.411 -0.631 1.00 0.00 C +HETATM 20 C14 UNL 1 2.926 0.383 0.496 1.00 0.00 C +HETATM 21 H1 UNL 1 -2.211 -2.534 0.396 1.00 0.00 H +HETATM 22 H2 UNL 1 -3.479 -1.865 -0.619 1.00 0.00 H +HETATM 23 H3 UNL 1 -1.965 -3.230 -1.929 1.00 0.00 H +HETATM 24 H4 UNL 1 -1.704 -1.581 -2.475 1.00 0.00 H +HETATM 25 H5 UNL 1 0.097 -0.402 -1.632 1.00 0.00 H +HETATM 26 H6 UNL 1 0.783 -1.533 -2.805 1.00 0.00 H +HETATM 27 H7 UNL 1 2.340 -2.347 -0.835 1.00 0.00 H +HETATM 28 H8 UNL 1 2.671 -0.854 -1.686 1.00 0.00 H +HETATM 29 H9 UNL 1 0.842 -2.222 1.100 1.00 0.00 H +HETATM 30 H10 UNL 1 2.499 -2.035 1.650 1.00 0.00 H +HETATM 31 H11 UNL 1 0.911 -1.533 3.471 1.00 0.00 H +HETATM 32 H12 UNL 1 1.801 -0.081 3.063 1.00 0.00 H +HETATM 33 H13 UNL 1 -1.695 -0.947 3.470 1.00 0.00 H +HETATM 34 H14 UNL 1 -1.070 -1.929 2.148 1.00 0.00 H +HETATM 35 H15 UNL 1 -2.473 0.767 1.800 1.00 0.00 H +HETATM 36 H16 UNL 1 -3.365 -0.750 1.752 1.00 0.00 H +HETATM 37 H17 UNL 1 -3.764 0.732 -0.385 1.00 0.00 H +HETATM 38 H18 UNL 1 -2.760 0.310 -1.771 1.00 0.00 H +HETATM 39 H19 UNL 1 -2.713 2.765 -0.825 1.00 0.00 H +HETATM 40 H20 UNL 1 -1.556 2.131 0.353 1.00 0.00 H +HETATM 41 H21 UNL 1 0.340 3.405 -2.387 1.00 0.00 H +HETATM 42 H22 UNL 1 -0.545 3.946 -0.950 1.00 0.00 H +HETATM 43 H23 UNL 1 0.759 1.994 0.290 1.00 0.00 H +HETATM 44 H24 UNL 1 1.653 3.483 -0.133 1.00 0.00 H +HETATM 45 H25 UNL 1 3.734 2.278 -0.224 1.00 0.00 H +HETATM 46 H26 UNL 1 3.864 0.962 -1.376 1.00 0.00 H +HETATM 47 H27 UNL 1 3.865 -0.132 0.732 1.00 0.00 H +HETATM 48 H28 UNL 1 2.669 0.977 1.381 1.00 0.00 H +CONECT 1 2 12 21 22 +CONECT 2 3 23 24 +CONECT 3 4 +CONECT 4 5 25 26 +CONECT 5 6 27 28 +CONECT 6 7 20 +CONECT 7 8 29 30 +CONECT 8 9 31 32 +CONECT 9 10 +CONECT 10 11 33 34 +CONECT 11 12 35 36 +CONECT 12 13 +CONECT 13 14 37 38 +CONECT 14 15 39 40 +CONECT 15 16 +CONECT 16 17 41 42 +CONECT 17 18 43 44 +CONECT 18 19 +CONECT 19 20 45 46 +CONECT 20 47 48 +END diff --git a/structures_3d/LVNQVIZBPSRXAN-UHFFFAOYSA-N.sdf b/structures_3d/LVNQVIZBPSRXAN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7c514d706a803bd165d701702d41589f3a35746e --- /dev/null +++ b/structures_3d/LVNQVIZBPSRXAN-UHFFFAOYSA-N.sdf @@ -0,0 +1,102 @@ + + RDKit 3D + + 48 49 0 0 0 0 0 0 0 0999 V2000 + -2.4075 -1.7974 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5868 -2.2507 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2107 -2.4457 -1.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6058 -1.3655 -1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9592 -1.3323 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8489 -0.5829 0.2585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5873 -1.4779 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0603 -0.7888 2.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1529 -0.0630 2.4681 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3103 -0.9039 2.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3909 -0.2932 1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0764 -0.4427 0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7255 0.6074 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9911 1.9615 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9896 2.0443 -1.6575 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0400 3.0886 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1256 2.6109 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0431 1.8640 -1.3403 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1980 1.4113 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9256 0.3829 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2107 -2.5343 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4789 -1.8654 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9650 -3.2305 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7035 -1.5808 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0970 -0.4023 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7826 -1.5329 -2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3395 -2.3472 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6706 -0.8543 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8415 -2.2220 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4990 -2.0350 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9108 -1.5331 3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8008 -0.0806 3.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6947 -0.9474 3.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0700 -1.9290 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4735 0.7668 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3645 -0.7497 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7641 0.7316 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7602 0.3097 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7129 2.7650 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5561 2.1315 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3400 3.4050 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5449 3.9463 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7593 1.9941 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6531 3.4828 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7339 2.2776 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8639 0.9624 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8655 -0.1322 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6693 0.9770 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 12 1 1 0 + 20 6 1 0 + 1 21 1 0 + 1 22 1 0 + 2 23 1 0 + 2 24 1 0 + 4 25 1 0 + 4 26 1 0 + 5 27 1 0 + 5 28 1 0 + 7 29 1 0 + 7 30 1 0 + 8 31 1 0 + 8 32 1 0 + 10 33 1 0 + 10 34 1 0 + 11 35 1 0 + 11 36 1 0 + 13 37 1 0 + 13 38 1 0 + 14 39 1 0 + 14 40 1 0 + 16 41 1 0 + 16 42 1 0 + 17 43 1 0 + 17 44 1 0 + 19 45 1 0 + 19 46 1 0 + 20 47 1 0 + 20 48 1 0 +M END diff --git a/structures_3d/LVNQVIZBPSRXAN-UHFFFAOYSA-N.xyz b/structures_3d/LVNQVIZBPSRXAN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b617ce2fdcb3c97d60c2b4960b571f907aa6f581 --- /dev/null +++ b/structures_3d/LVNQVIZBPSRXAN-UHFFFAOYSA-N.xyz @@ -0,0 +1,50 @@ +48 + +C -2.407531 -1.797380 -0.391454 +C -1.586815 -2.250686 -1.615510 +O -0.210741 -2.445719 -1.268997 +C 0.605838 -1.365541 -1.736266 +C 1.959230 -1.332299 -1.005736 +N 1.848933 -0.582943 0.258524 +C 1.587274 -1.477871 1.398774 +C 1.060264 -0.788836 2.678823 +O -0.152875 -0.063030 2.468114 +C -1.310284 -0.903881 2.444564 +C -2.390928 -0.293169 1.533219 +N -2.076411 -0.442677 0.095105 +C -2.725483 0.607405 -0.716706 +C -1.991131 1.961546 -0.637481 +O -0.989591 2.044328 -1.657512 +C -0.040040 3.088612 -1.410114 +C 1.125554 2.610894 -0.534667 +O 2.043070 1.863979 -1.340328 +C 3.198033 1.411294 -0.630772 +C 2.925625 0.382890 0.496492 +H -2.210732 -2.534336 0.395854 +H -3.478924 -1.865404 -0.619294 +H -1.964960 -3.230483 -1.928506 +H -1.703528 -1.580768 -2.475277 +H 0.097036 -0.402282 -1.632060 +H 0.782627 -1.532938 -2.805298 +H 2.339525 -2.347186 -0.834800 +H 2.670565 -0.854329 -1.685565 +H 0.841548 -2.221992 1.100373 +H 2.499018 -2.034952 1.649604 +H 0.910796 -1.533103 3.471107 +H 1.800818 -0.080620 3.062636 +H -1.694689 -0.947390 3.470002 +H -1.070019 -1.929034 2.147882 +H -2.473480 0.766803 1.799869 +H -3.364506 -0.749683 1.752332 +H -3.764112 0.731617 -0.384644 +H -2.760151 0.309677 -1.771083 +H -2.712853 2.765049 -0.825383 +H -1.556138 2.131460 0.352625 +H 0.340001 3.404977 -2.387249 +H -0.544892 3.946298 -0.950489 +H 0.759323 1.994074 0.289787 +H 1.653096 3.482839 -0.133150 +H 3.733922 2.277563 -0.224110 +H 3.863944 0.962435 -1.375846 +H 3.865452 -0.132184 0.732060 +H 2.669324 0.976977 1.380553 diff --git a/structures_3d/LXKJXSIVSWFKQA-UHFFFAOYSA-N.pdb b/structures_3d/LXKJXSIVSWFKQA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..075b1f8ba1cabde5a56a8e1a637c6ab66ef8596c --- /dev/null +++ b/structures_3d/LXKJXSIVSWFKQA-UHFFFAOYSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 -3.593 0.047 -0.289 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.098 -0.183 -0.442 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.349 0.134 0.852 1.00 0.00 C +HETATM 4 N1 UNL 1 0.082 -0.091 0.702 1.00 0.00 N +HETATM 5 C4 UNL 1 0.917 0.922 0.105 1.00 0.00 C +HETATM 6 N2 UNL 1 2.259 0.211 0.055 1.00 0.00 N1+ +HETATM 7 C5 UNL 1 1.981 -1.188 0.283 1.00 0.00 C +HETATM 8 C6 UNL 1 0.713 -1.307 0.682 1.00 0.00 C +HETATM 9 C7 UNL 1 3.014 0.430 -1.204 1.00 0.00 C +HETATM 10 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 11 H1 UNL 1 -4.110 -0.185 -1.225 1.00 0.00 H +HETATM 12 H2 UNL 1 -4.009 -0.592 0.497 1.00 0.00 H +HETATM 13 H3 UNL 1 -3.805 1.090 -0.033 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.721 0.443 -1.260 1.00 0.00 H +HETATM 15 H5 UNL 1 -1.923 -1.225 -0.735 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.731 -0.491 1.669 1.00 0.00 H +HETATM 17 H7 UNL 1 -1.526 1.176 1.144 1.00 0.00 H +HETATM 18 H8 UNL 1 1.030 1.814 0.729 1.00 0.00 H +HETATM 19 H9 UNL 1 0.609 1.174 -0.915 1.00 0.00 H +HETATM 20 H10 UNL 1 2.790 0.569 0.856 1.00 0.00 H +HETATM 21 H11 UNL 1 2.692 -2.002 0.185 1.00 0.00 H +HETATM 22 H12 UNL 1 0.187 -2.215 0.955 1.00 0.00 H +HETATM 23 H13 UNL 1 3.980 -0.077 -1.121 1.00 0.00 H +HETATM 24 H14 UNL 1 2.439 0.038 -2.048 1.00 0.00 H +HETATM 25 H15 UNL 1 3.173 1.506 -1.316 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 14 15 +CONECT 3 4 16 17 +CONECT 4 5 8 +CONECT 5 6 18 19 +CONECT 6 7 9 20 +CONECT 7 8 8 21 +CONECT 8 22 +CONECT 9 23 24 25 +END diff --git a/structures_3d/LXKJXSIVSWFKQA-UHFFFAOYSA-N.sdf b/structures_3d/LXKJXSIVSWFKQA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0b668ee6719ef5fe440c8b23b2206b821ea3e7f2 --- /dev/null +++ b/structures_3d/LXKJXSIVSWFKQA-UHFFFAOYSA-N.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 25 24 0 0 0 0 0 0 0 0999 V2000 + -3.5929 0.0469 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0979 -0.1826 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3487 0.1338 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0821 -0.0905 0.7021 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9166 0.9221 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2586 0.2107 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9806 -1.1880 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7131 -1.3073 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0143 0.4303 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1102 -0.1851 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0091 -0.5921 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8053 1.0898 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7211 0.4428 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9226 -1.2247 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7306 -0.4908 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5262 1.1760 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0303 1.8143 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6088 1.1744 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7899 0.5691 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6917 -2.0017 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1867 -2.2148 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9800 -0.0771 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4385 0.0381 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1734 1.5064 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 6 9 1 0 + 8 4 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 8 22 1 0 + 9 23 1 0 + 9 24 1 0 + 9 25 1 0 +M CHG 2 6 1 10 -1 +M END diff --git a/structures_3d/LXKJXSIVSWFKQA-UHFFFAOYSA-N.xyz b/structures_3d/LXKJXSIVSWFKQA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4ccbbe09271598b7ec0805f935a7502727e888e0 --- /dev/null +++ b/structures_3d/LXKJXSIVSWFKQA-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C -3.592886 0.046881 -0.288583 +C -2.097908 -0.182607 -0.442288 +C -1.348681 0.133847 0.851845 +N 0.082143 -0.090549 0.702095 +C 0.916593 0.922112 0.105399 +N 2.258560 0.210701 0.055009 +C 1.980579 -1.188031 0.282813 +C 0.713099 -1.307312 0.682422 +C 3.014270 0.430292 -1.204029 +Br 0.000000 0.000000 0.000000 +H -4.110210 -0.185103 -1.224787 +H -4.009114 -0.592058 0.496798 +H -3.805316 1.089775 -0.032531 +H -1.721062 0.442766 -1.259948 +H -1.922619 -1.224689 -0.734815 +H -1.730639 -0.490783 1.668638 +H -1.526247 1.175996 1.143865 +H 1.030340 1.814305 0.728786 +H 0.608770 1.174448 -0.915277 +H 2.789939 0.569136 0.855999 +H 2.691743 -2.001724 0.185296 +H 0.186696 -2.214804 0.954551 +H 3.980041 -0.077093 -1.121309 +H 2.438503 0.038070 -2.048244 +H 3.173405 1.506425 -1.316013 diff --git a/structures_3d/LXMSZDCAJNLERA-ZHYRCANASA-N.pdb b/structures_3d/LXMSZDCAJNLERA-ZHYRCANASA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..edb5dcf3a398eb639daa86458c347d76f73de128 --- /dev/null +++ b/structures_3d/LXMSZDCAJNLERA-ZHYRCANASA-N.pdb @@ -0,0 +1,87 @@ +HETATM 1 C1 UNL 1 -3.665 4.802 -0.441 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.738 3.782 0.155 1.00 0.00 C +HETATM 3 O1 UNL 1 -2.390 3.792 1.328 1.00 0.00 O +HETATM 4 S1 UNL 1 -2.180 2.566 -0.992 1.00 0.00 S +HETATM 5 C3 UNL 1 -1.211 1.458 0.119 1.00 0.00 C +HETATM 6 C4 UNL 1 -2.123 0.628 1.028 1.00 0.00 C +HETATM 7 C5 UNL 1 -2.833 -0.518 0.355 1.00 0.00 C +HETATM 8 C6 UNL 1 -4.018 -0.936 0.841 1.00 0.00 C +HETATM 9 C7 UNL 1 -4.711 -2.131 0.299 1.00 0.00 C +HETATM 10 O2 UNL 1 -5.854 -2.383 0.672 1.00 0.00 O +HETATM 11 C8 UNL 1 -3.990 -2.996 -0.709 1.00 0.00 C +HETATM 12 C9 UNL 1 -2.484 -2.729 -0.701 1.00 0.00 C +HETATM 13 C10 UNL 1 -2.141 -1.214 -0.810 1.00 0.00 C +HETATM 14 C11 UNL 1 -0.590 -0.950 -0.815 1.00 0.00 C +HETATM 15 C12 UNL 1 -0.204 0.570 -0.683 1.00 0.00 C +HETATM 16 C13 UNL 1 1.266 0.795 -0.202 1.00 0.00 C +HETATM 17 C14 UNL 1 1.509 1.004 1.308 1.00 0.00 C +HETATM 18 C15 UNL 1 2.937 0.524 1.600 1.00 0.00 C +HETATM 19 C16 UNL 1 3.518 0.104 0.240 1.00 0.00 C +HETATM 20 C17 UNL 1 2.264 -0.327 -0.577 1.00 0.00 C +HETATM 21 C18 UNL 1 1.743 -1.719 -0.127 1.00 0.00 C +HETATM 22 C19 UNL 1 0.237 -1.805 0.153 1.00 0.00 C +HETATM 23 C20 UNL 1 2.542 -0.327 -2.093 1.00 0.00 C +HETATM 24 C21 UNL 1 4.657 -0.895 0.338 1.00 0.00 C +HETATM 25 C22 UNL 1 5.859 -0.016 0.597 1.00 0.00 C +HETATM 26 C23 UNL 1 5.480 1.245 -0.116 1.00 0.00 C +HETATM 27 O3 UNL 1 6.245 2.145 -0.420 1.00 0.00 O +HETATM 28 O4 UNL 1 4.135 1.264 -0.351 1.00 0.00 O +HETATM 29 C24 UNL 1 -2.719 -0.713 -2.165 1.00 0.00 C +HETATM 30 H1 UNL 1 -3.990 5.495 0.341 1.00 0.00 H +HETATM 31 H2 UNL 1 -4.552 4.313 -0.855 1.00 0.00 H +HETATM 32 H3 UNL 1 -3.149 5.373 -1.217 1.00 0.00 H +HETATM 33 H4 UNL 1 -0.648 2.153 0.745 1.00 0.00 H +HETATM 34 H5 UNL 1 -1.503 0.197 1.825 1.00 0.00 H +HETATM 35 H6 UNL 1 -2.844 1.273 1.545 1.00 0.00 H +HETATM 36 H7 UNL 1 -4.519 -0.448 1.671 1.00 0.00 H +HETATM 37 H8 UNL 1 -4.422 -2.812 -1.698 1.00 0.00 H +HETATM 38 H9 UNL 1 -4.167 -4.045 -0.451 1.00 0.00 H +HETATM 39 H10 UNL 1 -2.009 -3.292 -1.513 1.00 0.00 H +HETATM 40 H11 UNL 1 -2.095 -3.138 0.241 1.00 0.00 H +HETATM 41 H12 UNL 1 -0.256 -1.269 -1.814 1.00 0.00 H +HETATM 42 H13 UNL 1 -0.195 0.935 -1.721 1.00 0.00 H +HETATM 43 H14 UNL 1 1.592 1.731 -0.683 1.00 0.00 H +HETATM 44 H15 UNL 1 1.409 2.062 1.575 1.00 0.00 H +HETATM 45 H16 UNL 1 0.804 0.447 1.931 1.00 0.00 H +HETATM 46 H17 UNL 1 2.894 -0.321 2.296 1.00 0.00 H +HETATM 47 H18 UNL 1 3.515 1.323 2.077 1.00 0.00 H +HETATM 48 H19 UNL 1 2.254 -2.071 0.776 1.00 0.00 H +HETATM 49 H20 UNL 1 1.995 -2.462 -0.895 1.00 0.00 H +HETATM 50 H21 UNL 1 -0.024 -2.865 0.073 1.00 0.00 H +HETATM 51 H22 UNL 1 0.028 -1.522 1.189 1.00 0.00 H +HETATM 52 H23 UNL 1 2.852 0.661 -2.450 1.00 0.00 H +HETATM 53 H24 UNL 1 1.659 -0.610 -2.671 1.00 0.00 H +HETATM 54 H25 UNL 1 3.337 -1.034 -2.350 1.00 0.00 H +HETATM 55 H26 UNL 1 4.524 -1.654 1.115 1.00 0.00 H +HETATM 56 H27 UNL 1 4.801 -1.418 -0.614 1.00 0.00 H +HETATM 57 H28 UNL 1 6.769 -0.448 0.176 1.00 0.00 H +HETATM 58 H29 UNL 1 5.988 0.197 1.662 1.00 0.00 H +HETATM 59 H30 UNL 1 -2.500 -1.431 -2.965 1.00 0.00 H +HETATM 60 H31 UNL 1 -3.805 -0.574 -2.133 1.00 0.00 H +HETATM 61 H32 UNL 1 -2.287 0.233 -2.491 1.00 0.00 H +CONECT 1 2 30 31 32 +CONECT 2 3 3 4 +CONECT 4 5 +CONECT 5 6 15 33 +CONECT 6 7 34 35 +CONECT 7 8 8 13 +CONECT 8 9 36 +CONECT 9 10 10 11 +CONECT 11 12 37 38 +CONECT 12 13 39 40 +CONECT 13 14 29 +CONECT 14 15 22 41 +CONECT 15 16 42 +CONECT 16 17 20 43 +CONECT 17 18 44 45 +CONECT 18 19 46 47 +CONECT 19 20 24 28 +CONECT 20 21 23 +CONECT 21 22 48 49 +CONECT 22 50 51 +CONECT 23 52 53 54 +CONECT 24 25 55 56 +CONECT 25 26 57 58 +CONECT 26 27 27 28 +CONECT 29 59 60 61 +END diff --git a/structures_3d/LXMSZDCAJNLERA-ZHYRCANASA-N.sdf b/structures_3d/LXMSZDCAJNLERA-ZHYRCANASA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9266fc70ce963b9493c29569ad31da074a14e58b --- /dev/null +++ b/structures_3d/LXMSZDCAJNLERA-ZHYRCANASA-N.sdf @@ -0,0 +1,131 @@ + + RDKit 3D + + 61 65 0 0 0 0 0 0 0 0999 V2000 + -3.6653 4.8017 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7377 3.7815 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3895 3.7924 1.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1800 2.5664 -0.9923 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2110 1.4581 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1226 0.6284 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8335 -0.5184 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0179 -0.9359 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7107 -2.1312 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8544 -2.3826 0.6717 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9896 -2.9957 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4838 -2.7290 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1407 -1.2141 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5902 -0.9500 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2037 0.5696 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2660 0.7954 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5088 1.0039 1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9370 0.5243 1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5180 0.1043 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2635 -0.3268 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7427 -1.7187 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2368 -1.8054 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5422 -0.3270 -2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6572 -0.8951 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8587 -0.0160 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4804 1.2454 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2450 2.1453 -0.4205 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1355 1.2642 -0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7187 -0.7130 -2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9896 5.4949 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5517 4.3131 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1491 5.3732 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6483 2.1533 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5035 0.1970 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8443 1.2726 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5186 -0.4480 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4220 -2.8121 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1669 -4.0455 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0085 -3.2924 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0947 -3.1380 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2563 -1.2694 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1950 0.9354 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5924 1.7309 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4093 2.0621 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8045 0.4467 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8941 -0.3211 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5155 1.3229 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2539 -2.0709 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9949 -2.4623 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0238 -2.8650 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0282 -1.5216 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8515 0.6613 -2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6586 -0.6103 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3372 -1.0345 -2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5241 -1.6535 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8012 -1.4185 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7693 -0.4481 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9876 0.1972 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5004 -1.4305 -2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8051 -0.5744 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2865 0.2332 -2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 20 23 1 0 + 19 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 13 29 1 0 + 15 5 1 0 + 13 7 1 0 + 22 14 1 0 + 20 16 1 0 + 28 19 1 0 + 1 30 1 0 + 1 31 1 0 + 1 32 1 0 + 5 33 1 0 + 6 34 1 0 + 6 35 1 0 + 8 36 1 0 + 11 37 1 0 + 11 38 1 0 + 12 39 1 0 + 12 40 1 0 + 14 41 1 0 + 15 42 1 0 + 16 43 1 0 + 17 44 1 0 + 17 45 1 0 + 18 46 1 0 + 18 47 1 0 + 21 48 1 0 + 21 49 1 0 + 22 50 1 0 + 22 51 1 0 + 23 52 1 0 + 23 53 1 0 + 23 54 1 0 + 24 55 1 0 + 24 56 1 0 + 25 57 1 0 + 25 58 1 0 + 29 59 1 0 + 29 60 1 0 + 29 61 1 0 +M END diff --git a/structures_3d/LXMSZDCAJNLERA-ZHYRCANASA-N.xyz b/structures_3d/LXMSZDCAJNLERA-ZHYRCANASA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0e992c516542e518b147b8cefaf8aa094236788a --- /dev/null +++ b/structures_3d/LXMSZDCAJNLERA-ZHYRCANASA-N.xyz @@ -0,0 +1,63 @@ +61 + +C -3.665343 4.801740 -0.440970 +C -2.737729 3.781537 0.154513 +O -2.389514 3.792435 1.328392 +S -2.180037 2.566397 -0.992347 +C -1.211034 1.458112 0.118711 +C -2.122642 0.628351 1.028167 +C -2.833461 -0.518382 0.354810 +C -4.017939 -0.935929 0.841452 +C -4.710694 -2.131151 0.298627 +O -5.854425 -2.382626 0.671718 +C -3.989586 -2.995665 -0.709388 +C -2.483773 -2.728959 -0.700557 +C -2.140702 -1.214095 -0.809732 +C -0.590203 -0.949970 -0.815153 +C -0.203707 0.569627 -0.682556 +C 1.266035 0.795378 -0.201943 +C 1.508751 1.003930 1.308482 +C 2.937003 0.524331 1.599592 +C 3.518028 0.104300 0.239556 +C 2.263510 -0.326825 -0.576511 +C 1.742663 -1.718741 -0.127005 +C 0.236771 -1.805383 0.153200 +C 2.542162 -0.326990 -2.092813 +C 4.657190 -0.895093 0.338149 +C 5.858682 -0.015971 0.596854 +C 5.480413 1.245420 -0.115654 +O 6.244952 2.145254 -0.420499 +O 4.135458 1.264169 -0.350983 +C -2.718730 -0.713049 -2.164636 +H -3.989584 5.494874 0.341282 +H -4.551652 4.313114 -0.855424 +H -3.149150 5.373174 -1.217375 +H -0.648316 2.153328 0.745359 +H -1.503468 0.196985 1.825077 +H -2.844271 1.272629 1.544773 +H -4.518585 -0.448004 1.671218 +H -4.422033 -2.812117 -1.697645 +H -4.166894 -4.045484 -0.450843 +H -2.008544 -3.292386 -1.513058 +H -2.094696 -3.138028 0.240897 +H -0.256350 -1.269382 -1.813665 +H -0.195002 0.935384 -1.720635 +H 1.592395 1.730938 -0.683420 +H 1.409305 2.062136 1.575214 +H 0.804452 0.446702 1.931417 +H 2.894110 -0.321057 2.296148 +H 3.515451 1.322914 2.077395 +H 2.253891 -2.070902 0.776098 +H 1.994889 -2.462336 -0.895070 +H -0.023788 -2.864983 0.073077 +H 0.028230 -1.521592 1.189451 +H 2.851512 0.661324 -2.449774 +H 1.658589 -0.610282 -2.671485 +H 3.337160 -1.034466 -2.350322 +H 4.524131 -1.653503 1.115128 +H 4.801188 -1.418457 -0.614172 +H 6.769320 -0.448127 0.175917 +H 5.987626 0.197231 1.661669 +H -2.500413 -1.430521 -2.965259 +H -3.805062 -0.574414 -2.132522 +H -2.286539 0.233155 -2.490976 diff --git a/structures_3d/LYGJENNIWJXYER-UHFFFAOYSA-N.pdb b/structures_3d/LYGJENNIWJXYER-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e8af905372eebb831a33dbffa9c864f0ee261441 --- /dev/null +++ b/structures_3d/LYGJENNIWJXYER-UHFFFAOYSA-N.pdb @@ -0,0 +1,10 @@ +HETATM 1 N1 UNL 1 0.832 -0.027 -0.052 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 1.345 -1.128 -0.284 1.00 0.00 O +HETATM 3 O2 UNL 1 1.441 1.033 0.136 1.00 0.00 O1- +HETATM 4 C1 UNL 1 -0.652 0.022 0.035 1.00 0.00 C +HETATM 5 H1 UNL 1 -0.983 1.014 -0.284 1.00 0.00 H +HETATM 6 H2 UNL 1 -0.922 -0.168 1.075 1.00 0.00 H +HETATM 7 H3 UNL 1 -1.061 -0.745 -0.626 1.00 0.00 H +CONECT 1 2 2 3 4 +CONECT 4 5 6 7 +END diff --git a/structures_3d/LYGJENNIWJXYER-UHFFFAOYSA-N.sdf b/structures_3d/LYGJENNIWJXYER-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fa6abccd4083674ea84e7319d14ffd0e7a77f3dd --- /dev/null +++ b/structures_3d/LYGJENNIWJXYER-UHFFFAOYSA-N.sdf @@ -0,0 +1,19 @@ + + RDKit 3D + + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.8318 -0.0271 -0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3448 -1.1280 -0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4412 1.0326 0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6523 0.0224 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9827 1.0135 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9215 -0.1682 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0612 -0.7452 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 +M CHG 2 1 1 3 -1 +M END diff --git a/structures_3d/LYGJENNIWJXYER-UHFFFAOYSA-N.xyz b/structures_3d/LYGJENNIWJXYER-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6d9ba8016def3b114a16c67ea6113372cd4b6c18 --- /dev/null +++ b/structures_3d/LYGJENNIWJXYER-UHFFFAOYSA-N.xyz @@ -0,0 +1,9 @@ +7 + +N 0.831769 -0.027087 -0.051557 +O 1.344766 -1.128033 -0.284388 +O 1.441193 1.032569 0.136034 +C -0.652336 0.022391 0.034549 +H -0.982679 1.013539 -0.283636 +H -0.921540 -0.168220 1.075104 +H -1.061172 -0.745159 -0.626106 diff --git a/structures_3d/LYQFWZFBNBDLEO-UHFFFAOYSA-M.pdb b/structures_3d/LYQFWZFBNBDLEO-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8a9301e96b947a7f5e329f35942b49c56b0683d --- /dev/null +++ b/structures_3d/LYQFWZFBNBDLEO-UHFFFAOYSA-M.pdb @@ -0,0 +1,2 @@ +HETATM 1 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +END diff --git a/structures_3d/LYQFWZFBNBDLEO-UHFFFAOYSA-M.sdf b/structures_3d/LYQFWZFBNBDLEO-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..928721785d7b1e3424e59e5a9d02f37acd620e37 --- /dev/null +++ b/structures_3d/LYQFWZFBNBDLEO-UHFFFAOYSA-M.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/LYQFWZFBNBDLEO-UHFFFAOYSA-M.xyz b/structures_3d/LYQFWZFBNBDLEO-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..eef34b7d123e4fb907ef29fb9ad76d74d5168b1a --- /dev/null +++ b/structures_3d/LYQFWZFBNBDLEO-UHFFFAOYSA-M.xyz @@ -0,0 +1,3 @@ +1 + +Br 0.000000 0.000000 0.000000 diff --git a/structures_3d/LYQJXXVOGRKPCK-UHFFFAOYSA-N.pdb b/structures_3d/LYQJXXVOGRKPCK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a957233f5e23cbdc735e59486b2a59ef1ab973bc --- /dev/null +++ b/structures_3d/LYQJXXVOGRKPCK-UHFFFAOYSA-N.pdb @@ -0,0 +1,66 @@ +HETATM 1 O1 UNL 1 4.712 -0.421 0.201 1.00 0.00 O +HETATM 2 C1 UNL 1 3.824 0.562 0.449 1.00 0.00 C +HETATM 3 O2 UNL 1 4.219 1.651 0.834 1.00 0.00 O +HETATM 4 C2 UNL 1 2.382 0.150 0.200 1.00 0.00 C +HETATM 5 C3 UNL 1 2.000 -1.035 1.109 1.00 0.00 C +HETATM 6 C4 UNL 1 0.544 -1.458 0.859 1.00 0.00 C +HETATM 7 C5 UNL 1 0.362 -1.876 -0.619 1.00 0.00 C +HETATM 8 C6 UNL 1 0.735 -0.683 -1.529 1.00 0.00 C +HETATM 9 C7 UNL 1 2.190 -0.262 -1.273 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.212 0.500 -1.224 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.034 0.937 0.263 1.00 0.00 C +HETATM 12 C10 UNL 1 1.434 1.333 0.508 1.00 0.00 C +HETATM 13 C11 UNL 1 -0.403 -0.277 1.170 1.00 0.00 C +HETATM 14 C12 UNL 1 -1.876 -0.680 0.918 1.00 0.00 C +HETATM 15 C13 UNL 1 -2.036 -1.106 -0.560 1.00 0.00 C +HETATM 16 C14 UNL 1 -1.097 -2.280 -0.866 1.00 0.00 C +HETATM 17 C15 UNL 1 -1.685 0.095 -1.470 1.00 0.00 C +HETATM 18 C16 UNL 1 -2.608 1.281 -1.149 1.00 0.00 C +HETATM 19 C17 UNL 1 -2.443 1.701 0.319 1.00 0.00 C +HETATM 20 C18 UNL 1 -0.983 2.113 0.569 1.00 0.00 C +HETATM 21 C19 UNL 1 -2.797 0.511 1.222 1.00 0.00 C +HETATM 22 H1 UNL 1 5.579 -0.011 0.403 1.00 0.00 H +HETATM 23 H2 UNL 1 2.662 -1.892 0.926 1.00 0.00 H +HETATM 24 H3 UNL 1 2.135 -0.764 2.164 1.00 0.00 H +HETATM 25 H4 UNL 1 0.303 -2.305 1.514 1.00 0.00 H +HETATM 26 H5 UNL 1 1.012 -2.730 -0.844 1.00 0.00 H +HETATM 27 H6 UNL 1 0.629 -0.975 -2.581 1.00 0.00 H +HETATM 28 H7 UNL 1 2.858 -1.093 -1.532 1.00 0.00 H +HETATM 29 H8 UNL 1 2.463 0.568 -1.938 1.00 0.00 H +HETATM 30 H9 UNL 1 0.041 1.339 -1.887 1.00 0.00 H +HETATM 31 H10 UNL 1 1.565 1.657 1.550 1.00 0.00 H +HETATM 32 H11 UNL 1 1.698 2.198 -0.115 1.00 0.00 H +HETATM 33 H12 UNL 1 -0.287 0.004 2.226 1.00 0.00 H +HETATM 34 H13 UNL 1 -2.146 -1.517 1.575 1.00 0.00 H +HETATM 35 H14 UNL 1 -3.071 -1.419 -0.744 1.00 0.00 H +HETATM 36 H15 UNL 1 -1.225 -2.598 -1.908 1.00 0.00 H +HETATM 37 H16 UNL 1 -1.358 -3.140 -0.238 1.00 0.00 H +HETATM 38 H17 UNL 1 -1.819 -0.187 -2.521 1.00 0.00 H +HETATM 39 H18 UNL 1 -3.651 1.006 -1.345 1.00 0.00 H +HETATM 40 H19 UNL 1 -2.373 2.126 -1.808 1.00 0.00 H +HETATM 41 H20 UNL 1 -3.107 2.543 0.539 1.00 0.00 H +HETATM 42 H21 UNL 1 -0.731 2.977 -0.059 1.00 0.00 H +HETATM 43 H22 UNL 1 -0.864 2.435 1.611 1.00 0.00 H +HETATM 44 H23 UNL 1 -3.844 0.222 1.068 1.00 0.00 H +HETATM 45 H24 UNL 1 -2.699 0.800 2.276 1.00 0.00 H +CONECT 1 2 22 +CONECT 2 3 3 4 +CONECT 4 5 9 12 +CONECT 5 6 23 24 +CONECT 6 7 13 25 +CONECT 7 8 16 26 +CONECT 8 9 10 27 +CONECT 9 28 29 +CONECT 10 11 17 30 +CONECT 11 12 13 20 +CONECT 12 31 32 +CONECT 13 14 33 +CONECT 14 15 21 34 +CONECT 15 16 17 35 +CONECT 16 36 37 +CONECT 17 18 38 +CONECT 18 19 39 40 +CONECT 19 20 21 41 +CONECT 20 42 43 +CONECT 21 44 45 +END diff --git a/structures_3d/LYQJXXVOGRKPCK-UHFFFAOYSA-N.sdf b/structures_3d/LYQJXXVOGRKPCK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e1ece498c105a4638ed901d7356062f1d745bc63 --- /dev/null +++ b/structures_3d/LYQJXXVOGRKPCK-UHFFFAOYSA-N.sdf @@ -0,0 +1,101 @@ + + RDKit 3D + + 45 51 0 0 0 0 0 0 0 0999 V2000 + 4.7119 -0.4211 0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8244 0.5622 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2192 1.6508 0.8336 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3824 0.1505 0.2002 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0000 -1.0352 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5440 -1.4580 0.8588 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3618 -1.8758 -0.6188 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7345 -0.6827 -1.5291 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1900 -0.2621 -1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2124 0.5003 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0341 0.9371 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4343 1.3327 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4033 -0.2769 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8756 -0.6804 0.9181 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0357 -1.1061 -0.5602 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0971 -2.2800 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6851 0.0948 -1.4696 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6075 1.2812 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4425 1.7005 0.3186 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9833 2.1128 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7967 0.5113 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5789 -0.0109 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6622 -1.8915 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1354 -0.7638 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3027 -2.3047 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0125 -2.7300 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6293 -0.9752 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8583 -1.0933 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4627 0.5678 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0409 1.3392 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5649 1.6573 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6977 2.1979 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2872 0.0039 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1458 -1.5169 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0712 -1.4189 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2247 -2.5979 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3580 -3.1403 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8190 -0.1870 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6511 1.0055 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3731 2.1258 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1069 2.5434 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7310 2.9769 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8642 2.4347 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8435 0.2223 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6990 0.7997 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 4 2 1 6 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 9 4 1 0 + 17 10 1 0 + 12 4 1 0 + 21 14 1 0 + 13 6 1 0 + 16 7 1 0 + 20 11 1 0 + 1 22 1 0 + 5 23 1 0 + 5 24 1 0 + 6 25 1 1 + 7 26 1 6 + 8 27 1 6 + 9 28 1 0 + 9 29 1 0 + 10 30 1 0 + 12 31 1 0 + 12 32 1 0 + 13 33 1 0 + 14 34 1 1 + 15 35 1 1 + 16 36 1 0 + 16 37 1 0 + 17 38 1 6 + 18 39 1 0 + 18 40 1 0 + 19 41 1 1 + 20 42 1 0 + 20 43 1 0 + 21 44 1 0 + 21 45 1 0 +M END diff --git a/structures_3d/LYQJXXVOGRKPCK-UHFFFAOYSA-N.xyz b/structures_3d/LYQJXXVOGRKPCK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..77cd93956fda4eb1d76f55c8d8a049f8201a5ad0 --- /dev/null +++ b/structures_3d/LYQJXXVOGRKPCK-UHFFFAOYSA-N.xyz @@ -0,0 +1,47 @@ +45 + +O 4.711935 -0.421135 0.200740 +C 3.824421 0.562195 0.448925 +O 4.219175 1.650757 0.833576 +C 2.382362 0.150494 0.200238 +C 1.999996 -1.035189 1.108600 +C 0.544048 -1.457975 0.858782 +C 0.361767 -1.875844 -0.618803 +C 0.734550 -0.682743 -1.529107 +C 2.189986 -0.262052 -1.272841 +C -0.212354 0.500279 -1.223913 +C -0.034081 0.937060 0.262827 +C 1.434323 1.332737 0.508434 +C -0.403339 -0.276905 1.169964 +C -1.875624 -0.680372 0.918075 +C -2.035720 -1.106143 -0.560193 +C -1.097106 -2.279997 -0.866403 +C -1.685136 0.094800 -1.469599 +C -2.607508 1.281201 -1.148919 +C -2.442545 1.700527 0.318551 +C -0.983300 2.112782 0.568803 +C -2.796684 0.511343 1.222404 +H 5.578906 -0.010924 0.403004 +H 2.662170 -1.891503 0.926373 +H 2.135435 -0.763836 2.163782 +H 0.302658 -2.304678 1.513644 +H 1.012469 -2.730048 -0.844205 +H 0.629342 -0.975206 -2.581443 +H 2.858326 -1.093290 -1.532314 +H 2.462651 0.567804 -1.937961 +H 0.040937 1.339163 -1.886904 +H 1.564890 1.657340 1.549865 +H 1.697721 2.197949 -0.115283 +H -0.287192 0.003914 2.225939 +H -2.145782 -1.516875 1.574666 +H -3.071178 -1.418887 -0.744334 +H -1.224677 -2.597903 -1.908451 +H -1.357965 -3.140271 -0.237845 +H -1.818993 -0.187030 -2.521496 +H -3.651069 1.005546 -1.344586 +H -2.373129 2.125793 -1.808442 +H -3.106936 2.543439 0.539203 +H -0.730996 2.976943 -0.058873 +H -0.864237 2.434749 1.611188 +H -3.843535 0.222305 1.067974 +H -2.698979 0.799688 2.276233 diff --git a/structures_3d/LZZYPRNAOMGNLH-UHFFFAOYSA-M.pdb b/structures_3d/LZZYPRNAOMGNLH-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..05f1e840669fcb7877ce9a1d3c691e7f663d2def --- /dev/null +++ b/structures_3d/LZZYPRNAOMGNLH-UHFFFAOYSA-M.pdb @@ -0,0 +1,84 @@ +HETATM 1 C1 UNL 1 8.214 -0.604 1.678 1.00 0.00 C +HETATM 2 C2 UNL 1 6.974 -0.475 0.807 1.00 0.00 C +HETATM 3 C3 UNL 1 7.148 0.612 -0.254 1.00 0.00 C +HETATM 4 C4 UNL 1 5.969 0.703 -1.228 1.00 0.00 C +HETATM 5 C5 UNL 1 4.670 1.163 -0.561 1.00 0.00 C +HETATM 6 C6 UNL 1 3.541 1.434 -1.561 1.00 0.00 C +HETATM 7 C7 UNL 1 3.111 0.238 -2.416 1.00 0.00 C +HETATM 8 C8 UNL 1 2.687 -1.015 -1.643 1.00 0.00 C +HETATM 9 C9 UNL 1 1.491 -0.782 -0.716 1.00 0.00 C +HETATM 10 C10 UNL 1 1.048 -2.088 -0.051 1.00 0.00 C +HETATM 11 C11 UNL 1 -0.068 -1.898 0.981 1.00 0.00 C +HETATM 12 C12 UNL 1 -1.392 -1.433 0.367 1.00 0.00 C +HETATM 13 C13 UNL 1 -2.498 -1.373 1.424 1.00 0.00 C +HETATM 14 C14 UNL 1 -3.874 -1.014 0.848 1.00 0.00 C +HETATM 15 C15 UNL 1 -3.993 0.452 0.434 1.00 0.00 C +HETATM 16 C16 UNL 1 -5.210 0.811 -0.428 1.00 0.00 C +HETATM 17 N1 UNL 1 -6.593 0.738 0.243 1.00 0.00 N1+ +HETATM 18 C17 UNL 1 -7.140 -0.685 0.276 1.00 0.00 C +HETATM 19 C18 UNL 1 -6.591 1.325 1.647 1.00 0.00 C +HETATM 20 C19 UNL 1 -7.560 1.573 -0.615 1.00 0.00 C +HETATM 21 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 22 H1 UNL 1 8.426 0.335 2.200 1.00 0.00 H +HETATM 23 H2 UNL 1 9.090 -0.869 1.077 1.00 0.00 H +HETATM 24 H3 UNL 1 8.070 -1.386 2.430 1.00 0.00 H +HETATM 25 H4 UNL 1 6.772 -1.439 0.325 1.00 0.00 H +HETATM 26 H5 UNL 1 6.118 -0.246 1.450 1.00 0.00 H +HETATM 27 H6 UNL 1 8.055 0.402 -0.835 1.00 0.00 H +HETATM 28 H7 UNL 1 7.303 1.583 0.231 1.00 0.00 H +HETATM 29 H8 UNL 1 6.234 1.413 -2.021 1.00 0.00 H +HETATM 30 H9 UNL 1 5.825 -0.271 -1.708 1.00 0.00 H +HETATM 31 H10 UNL 1 4.861 2.090 -0.006 1.00 0.00 H +HETATM 32 H11 UNL 1 4.337 0.426 0.176 1.00 0.00 H +HETATM 33 H12 UNL 1 3.850 2.244 -2.234 1.00 0.00 H +HETATM 34 H13 UNL 1 2.673 1.818 -1.012 1.00 0.00 H +HETATM 35 H14 UNL 1 2.279 0.556 -3.058 1.00 0.00 H +HETATM 36 H15 UNL 1 3.927 -0.033 -3.097 1.00 0.00 H +HETATM 37 H16 UNL 1 2.426 -1.791 -2.373 1.00 0.00 H +HETATM 38 H17 UNL 1 3.534 -1.407 -1.068 1.00 0.00 H +HETATM 39 H18 UNL 1 0.666 -0.357 -1.297 1.00 0.00 H +HETATM 40 H19 UNL 1 1.754 -0.055 0.061 1.00 0.00 H +HETATM 41 H20 UNL 1 1.909 -2.539 0.458 1.00 0.00 H +HETATM 42 H21 UNL 1 0.723 -2.802 -0.816 1.00 0.00 H +HETATM 43 H22 UNL 1 -0.227 -2.856 1.490 1.00 0.00 H +HETATM 44 H23 UNL 1 0.256 -1.183 1.747 1.00 0.00 H +HETATM 45 H24 UNL 1 -1.686 -2.122 -0.434 1.00 0.00 H +HETATM 46 H25 UNL 1 -1.258 -0.445 -0.085 1.00 0.00 H +HETATM 47 H26 UNL 1 -2.579 -2.356 1.905 1.00 0.00 H +HETATM 48 H27 UNL 1 -2.227 -0.658 2.210 1.00 0.00 H +HETATM 49 H28 UNL 1 -4.102 -1.671 0.001 1.00 0.00 H +HETATM 50 H29 UNL 1 -4.606 -1.223 1.634 1.00 0.00 H +HETATM 51 H30 UNL 1 -3.115 0.721 -0.165 1.00 0.00 H +HETATM 52 H31 UNL 1 -3.942 1.093 1.321 1.00 0.00 H +HETATM 53 H32 UNL 1 -5.252 0.188 -1.329 1.00 0.00 H +HETATM 54 H33 UNL 1 -5.084 1.852 -0.753 1.00 0.00 H +HETATM 55 H34 UNL 1 -6.565 -1.282 0.981 1.00 0.00 H +HETATM 56 H35 UNL 1 -8.183 -0.646 0.607 1.00 0.00 H +HETATM 57 H36 UNL 1 -7.079 -1.106 -0.732 1.00 0.00 H +HETATM 58 H37 UNL 1 -6.005 0.677 2.303 1.00 0.00 H +HETATM 59 H38 UNL 1 -7.624 1.371 2.005 1.00 0.00 H +HETATM 60 H39 UNL 1 -6.159 2.329 1.602 1.00 0.00 H +HETATM 61 H40 UNL 1 -8.561 1.507 -0.177 1.00 0.00 H +HETATM 62 H41 UNL 1 -7.557 1.164 -1.630 1.00 0.00 H +HETATM 63 H42 UNL 1 -7.216 2.611 -0.614 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 25 26 +CONECT 3 4 27 28 +CONECT 4 5 29 30 +CONECT 5 6 31 32 +CONECT 6 7 33 34 +CONECT 7 8 35 36 +CONECT 8 9 37 38 +CONECT 9 10 39 40 +CONECT 10 11 41 42 +CONECT 11 12 43 44 +CONECT 12 13 45 46 +CONECT 13 14 47 48 +CONECT 14 15 49 50 +CONECT 15 16 51 52 +CONECT 16 17 53 54 +CONECT 17 18 19 20 +CONECT 18 55 56 57 +CONECT 19 58 59 60 +CONECT 20 61 62 63 +END diff --git a/structures_3d/LZZYPRNAOMGNLH-UHFFFAOYSA-M.sdf b/structures_3d/LZZYPRNAOMGNLH-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f72901bd44d2848bc3eb747f17bea72d55bcdb42 --- /dev/null +++ b/structures_3d/LZZYPRNAOMGNLH-UHFFFAOYSA-M.sdf @@ -0,0 +1,130 @@ + + RDKit 3D + + 63 61 0 0 0 0 0 0 0 0999 V2000 + 8.2144 -0.6041 1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9739 -0.4753 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1483 0.6117 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9689 0.7034 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6698 1.1634 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5407 1.4342 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1109 0.2377 -2.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6870 -1.0148 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4914 -0.7818 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0482 -2.0875 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0681 -1.8978 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3916 -1.4327 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4982 -1.3727 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8739 -1.0140 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9929 0.4523 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2095 0.8114 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5928 0.7383 0.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1401 -0.6850 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5909 1.3254 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5599 1.5725 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4259 0.3345 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0902 -0.8690 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0696 -1.3863 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7720 -1.4385 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1176 -0.2465 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0551 0.4021 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3027 1.5832 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2342 1.4129 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8250 -0.2710 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8613 2.0905 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3372 0.4256 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8502 2.2440 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6728 1.8182 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2791 0.5557 -3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9267 -0.0326 -3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4264 -1.7913 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5339 -1.4066 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6660 -0.3565 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7542 -0.0554 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9089 -2.5393 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7234 -2.8024 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2267 -2.8564 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2561 -1.1832 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6864 -2.1217 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2579 -0.4454 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5789 -2.3558 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2270 -0.6576 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1019 -1.6708 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6055 -1.2228 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1149 0.7206 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9417 1.0932 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2518 0.1881 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0839 1.8521 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5648 -1.2817 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1827 -0.6463 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0791 -1.1061 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0049 0.6767 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6241 1.3708 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1587 2.3293 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5607 1.5066 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5569 1.1642 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2159 2.6113 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 1 0 + 17 20 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 2 25 1 0 + 2 26 1 0 + 3 27 1 0 + 3 28 1 0 + 4 29 1 0 + 4 30 1 0 + 5 31 1 0 + 5 32 1 0 + 6 33 1 0 + 6 34 1 0 + 7 35 1 0 + 7 36 1 0 + 8 37 1 0 + 8 38 1 0 + 9 39 1 0 + 9 40 1 0 + 10 41 1 0 + 10 42 1 0 + 11 43 1 0 + 11 44 1 0 + 12 45 1 0 + 12 46 1 0 + 13 47 1 0 + 13 48 1 0 + 14 49 1 0 + 14 50 1 0 + 15 51 1 0 + 15 52 1 0 + 16 53 1 0 + 16 54 1 0 + 18 55 1 0 + 18 56 1 0 + 18 57 1 0 + 19 58 1 0 + 19 59 1 0 + 19 60 1 0 + 20 61 1 0 + 20 62 1 0 + 20 63 1 0 +M CHG 2 17 1 21 -1 +M END diff --git a/structures_3d/LZZYPRNAOMGNLH-UHFFFAOYSA-M.xyz b/structures_3d/LZZYPRNAOMGNLH-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c96e31b5b61924d3474c2a21d131889382380f7b --- /dev/null +++ b/structures_3d/LZZYPRNAOMGNLH-UHFFFAOYSA-M.xyz @@ -0,0 +1,65 @@ +63 + +C 8.214363 -0.604142 1.678120 +C 6.973878 -0.475287 0.807319 +C 7.148320 0.611675 -0.254176 +C 5.968864 0.703407 -1.227602 +C 4.669847 1.163401 -0.561222 +C 3.540664 1.434234 -1.560988 +C 3.110927 0.237687 -2.416410 +C 2.687029 -1.014757 -1.643265 +C 1.491427 -0.781773 -0.715979 +C 1.048170 -2.087516 -0.050726 +C -0.068075 -1.897825 0.980513 +C -1.391600 -1.432721 0.366638 +C -2.498207 -1.372712 1.424138 +C -3.873864 -1.013997 0.848019 +C -3.992936 0.452327 0.433797 +C -5.209515 0.811380 -0.427995 +N -6.592813 0.738302 0.243032 +C -7.140093 -0.684983 0.275794 +C -6.590852 1.325420 1.647396 +C -7.559865 1.572516 -0.614795 +Br 0.000000 0.000000 0.000000 +H 8.425940 0.334508 2.200227 +H 9.090246 -0.869031 1.077279 +H 8.069649 -1.386303 2.430076 +H 6.772019 -1.438513 0.324864 +H 6.117583 -0.246477 1.450444 +H 8.055057 0.402146 -0.835317 +H 7.302740 1.583212 0.230754 +H 6.234172 1.412890 -2.021106 +H 5.825029 -0.271029 -1.707945 +H 4.861259 2.090454 -0.006475 +H 4.337209 0.425564 0.176065 +H 3.850184 2.244005 -2.233932 +H 2.672825 1.818214 -1.011689 +H 2.279106 0.555670 -3.057734 +H 3.926726 -0.032569 -3.097449 +H 2.426372 -1.791350 -2.373469 +H 3.533872 -1.406614 -1.068348 +H 0.665981 -0.356528 -1.297204 +H 1.754250 -0.055431 0.060880 +H 1.908932 -2.539280 0.457983 +H 0.723401 -2.802402 -0.816463 +H -0.226700 -2.856437 1.490045 +H 0.256145 -1.183164 1.746746 +H -1.686383 -2.121694 -0.433818 +H -1.257865 -0.445449 -0.084991 +H -2.578904 -2.355754 1.905104 +H -2.226978 -0.657566 2.210218 +H -4.101875 -1.670822 0.000744 +H -4.605508 -1.222819 1.633600 +H -3.114872 0.720609 -0.165181 +H -3.941749 1.093188 1.321195 +H -5.251831 0.188096 -1.329245 +H -5.083913 1.852123 -0.752786 +H -6.564813 -1.281737 0.981256 +H -8.182675 -0.646340 0.607257 +H -7.079127 -1.106078 -0.731817 +H -6.004850 0.676739 2.303115 +H -7.624084 1.370821 2.005343 +H -6.158688 2.329261 1.601594 +H -8.560667 1.506624 -0.177316 +H -7.556941 1.164231 -1.629977 +H -7.215944 2.611279 -0.614136 diff --git a/structures_3d/MAGMOJVQMHXTPC-UHFFFAOYSA-H.pdb b/structures_3d/MAGMOJVQMHXTPC-UHFFFAOYSA-H.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d233ea6cc4517a98ed881ea2d1bb0c1891ee6768 --- /dev/null +++ b/structures_3d/MAGMOJVQMHXTPC-UHFFFAOYSA-H.pdb @@ -0,0 +1,163 @@ +HETATM 1 O1 UNL 1 1.619 -1.934 -0.351 1.00 0.00 O +HETATM 2 C1 UNL 1 2.362 -3.049 -0.069 1.00 0.00 C +HETATM 3 C2 UNL 1 3.526 -2.984 0.725 1.00 0.00 C +HETATM 4 C3 UNL 1 4.203 -4.195 0.973 1.00 0.00 C +HETATM 5 C4 UNL 1 3.703 -5.411 0.484 1.00 0.00 C +HETATM 6 S1 UNL 1 4.597 -6.960 0.830 1.00 0.00 S +HETATM 7 O2 UNL 1 4.477 -7.710 -0.419 1.00 0.00 O +HETATM 8 O3 UNL 1 3.857 -7.510 1.964 1.00 0.00 O1- +HETATM 9 O4 UNL 1 5.956 -6.523 1.144 1.00 0.00 O +HETATM 10 C5 UNL 1 2.538 -5.451 -0.294 1.00 0.00 C +HETATM 11 C6 UNL 1 1.856 -4.262 -0.596 1.00 0.00 C +HETATM 12 C7 UNL 1 0.664 -4.288 -1.541 1.00 0.00 C +HETATM 13 C8 UNL 1 -0.734 -4.516 -0.981 1.00 0.00 C +HETATM 14 C9 UNL 1 -1.454 -3.563 -0.231 1.00 0.00 C +HETATM 15 O5 UNL 1 -0.895 -2.371 0.147 1.00 0.00 O +HETATM 16 C10 UNL 1 -2.805 -3.744 0.149 1.00 0.00 C +HETATM 17 C11 UNL 1 -3.520 -2.752 1.055 1.00 0.00 C +HETATM 18 C12 UNL 1 -4.354 -1.639 0.437 1.00 0.00 C +HETATM 19 C13 UNL 1 -5.748 -1.657 0.641 1.00 0.00 C +HETATM 20 C14 UNL 1 -6.547 -0.576 0.240 1.00 0.00 C +HETATM 21 S2 UNL 1 -8.339 -0.599 0.568 1.00 0.00 S +HETATM 22 O6 UNL 1 -8.604 0.739 1.092 1.00 0.00 O +HETATM 23 O7 UNL 1 -8.904 -0.872 -0.751 1.00 0.00 O1- +HETATM 24 O8 UNL 1 -8.509 -1.672 1.547 1.00 0.00 O +HETATM 25 C15 UNL 1 -5.982 0.547 -0.379 1.00 0.00 C +HETATM 26 C16 UNL 1 -4.603 0.584 -0.640 1.00 0.00 C +HETATM 27 C17 UNL 1 -4.010 1.732 -1.443 1.00 0.00 C +HETATM 28 C18 UNL 1 -3.528 2.987 -0.728 1.00 0.00 C +HETATM 29 C19 UNL 1 -4.198 4.199 -0.984 1.00 0.00 C +HETATM 30 C20 UNL 1 -3.695 5.416 -0.498 1.00 0.00 C +HETATM 31 S3 UNL 1 -4.573 6.970 -0.858 1.00 0.00 S +HETATM 32 O9 UNL 1 -3.770 7.551 -1.932 1.00 0.00 O +HETATM 33 O10 UNL 1 -4.529 7.688 0.415 1.00 0.00 O1- +HETATM 34 O11 UNL 1 -5.910 6.540 -1.264 1.00 0.00 O +HETATM 35 C21 UNL 1 -2.534 5.454 0.285 1.00 0.00 C +HETATM 36 C22 UNL 1 -1.858 4.263 0.595 1.00 0.00 C +HETATM 37 C23 UNL 1 -0.670 4.286 1.546 1.00 0.00 C +HETATM 38 C24 UNL 1 0.730 4.513 0.992 1.00 0.00 C +HETATM 39 C25 UNL 1 1.412 5.689 1.364 1.00 0.00 C +HETATM 40 C26 UNL 1 2.762 5.874 1.029 1.00 0.00 C +HETATM 41 S4 UNL 1 3.618 7.400 1.535 1.00 0.00 S +HETATM 42 O12 UNL 1 2.534 8.351 1.777 1.00 0.00 O +HETATM 43 O13 UNL 1 4.455 7.721 0.381 1.00 0.00 O1- +HETATM 44 O14 UNL 1 4.339 6.981 2.734 1.00 0.00 O +HETATM 45 C27 UNL 1 3.457 4.913 0.285 1.00 0.00 C +HETATM 46 C28 UNL 1 2.803 3.745 -0.138 1.00 0.00 C +HETATM 47 C29 UNL 1 3.517 2.760 -1.052 1.00 0.00 C +HETATM 48 C30 UNL 1 4.350 1.640 -0.445 1.00 0.00 C +HETATM 49 C31 UNL 1 5.742 1.650 -0.663 1.00 0.00 C +HETATM 50 C32 UNL 1 6.538 0.559 -0.280 1.00 0.00 C +HETATM 51 S5 UNL 1 8.333 0.598 -0.586 1.00 0.00 S +HETATM 52 O15 UNL 1 8.897 -0.015 0.616 1.00 0.00 O +HETATM 53 O16 UNL 1 8.466 -0.188 -1.810 1.00 0.00 O1- +HETATM 54 O17 UNL 1 8.637 2.019 -0.737 1.00 0.00 O +HETATM 55 C33 UNL 1 5.976 -0.552 0.362 1.00 0.00 C +HETATM 56 C34 UNL 1 4.599 -0.584 0.632 1.00 0.00 C +HETATM 57 C35 UNL 1 4.007 -1.729 1.440 1.00 0.00 C +HETATM 58 C36 UNL 1 3.810 0.514 0.211 1.00 0.00 C +HETATM 59 O18 UNL 1 2.466 0.394 0.449 1.00 0.00 O +HETATM 60 C37 UNL 1 1.450 3.565 0.237 1.00 0.00 C +HETATM 61 O19 UNL 1 0.889 2.377 -0.152 1.00 0.00 O +HETATM 62 C38 UNL 1 -2.367 3.051 0.071 1.00 0.00 C +HETATM 63 O20 UNL 1 -1.626 1.934 0.357 1.00 0.00 O +HETATM 64 C39 UNL 1 -3.814 -0.512 -0.216 1.00 0.00 C +HETATM 65 O21 UNL 1 -2.470 -0.389 -0.448 1.00 0.00 O +HETATM 66 C40 UNL 1 -3.457 -4.917 -0.260 1.00 0.00 C +HETATM 67 C41 UNL 1 -2.761 -5.883 -0.999 1.00 0.00 C +HETATM 68 S6 UNL 1 -3.614 -7.416 -1.488 1.00 0.00 S +HETATM 69 O22 UNL 1 -4.473 -7.711 -0.343 1.00 0.00 O +HETATM 70 O23 UNL 1 -4.312 -7.019 -2.709 1.00 0.00 O1- +HETATM 71 O24 UNL 1 -2.529 -8.375 -1.691 1.00 0.00 O +HETATM 72 C42 UNL 1 -1.413 -5.697 -1.340 1.00 0.00 C +HETATM 73 H1 UNL 1 2.092 -1.137 -0.029 1.00 0.00 H +HETATM 74 H2 UNL 1 5.108 -4.209 1.578 1.00 0.00 H +HETATM 75 H3 UNL 1 2.188 -6.409 -0.673 1.00 0.00 H +HETATM 76 H4 UNL 1 0.640 -3.361 -2.132 1.00 0.00 H +HETATM 77 H5 UNL 1 0.872 -5.055 -2.301 1.00 0.00 H +HETATM 78 H6 UNL 1 0.062 -2.377 -0.069 1.00 0.00 H +HETATM 79 H7 UNL 1 -2.796 -2.288 1.740 1.00 0.00 H +HETATM 80 H8 UNL 1 -4.155 -3.338 1.735 1.00 0.00 H +HETATM 81 H9 UNL 1 -6.222 -2.499 1.142 1.00 0.00 H +HETATM 82 H10 UNL 1 -6.631 1.369 -0.675 1.00 0.00 H +HETATM 83 H11 UNL 1 -3.180 1.360 -2.060 1.00 0.00 H +HETATM 84 H12 UNL 1 -4.760 2.018 -2.195 1.00 0.00 H +HETATM 85 H13 UNL 1 -5.099 4.215 -1.594 1.00 0.00 H +HETATM 86 H14 UNL 1 -2.182 6.412 0.661 1.00 0.00 H +HETATM 87 H15 UNL 1 -0.882 5.054 2.304 1.00 0.00 H +HETATM 88 H16 UNL 1 -0.650 3.360 2.136 1.00 0.00 H +HETATM 89 H17 UNL 1 0.910 6.459 1.948 1.00 0.00 H +HETATM 90 H18 UNL 1 4.498 5.096 0.025 1.00 0.00 H +HETATM 91 H19 UNL 1 2.793 2.303 -1.741 1.00 0.00 H +HETATM 92 H20 UNL 1 4.154 3.352 -1.726 1.00 0.00 H +HETATM 93 H21 UNL 1 6.218 2.491 -1.164 1.00 0.00 H +HETATM 94 H22 UNL 1 6.624 -1.372 0.664 1.00 0.00 H +HETATM 95 H23 UNL 1 4.758 -2.014 2.191 1.00 0.00 H +HETATM 96 H24 UNL 1 3.177 -1.357 2.056 1.00 0.00 H +HETATM 97 H25 UNL 1 2.018 1.235 0.215 1.00 0.00 H +HETATM 98 H26 UNL 1 -0.067 2.381 0.068 1.00 0.00 H +HETATM 99 H27 UNL 1 -2.098 1.138 0.033 1.00 0.00 H +HETATM 100 H28 UNL 1 -2.022 -1.231 -0.218 1.00 0.00 H +HETATM 101 H29 UNL 1 -4.496 -5.101 0.005 1.00 0.00 H +HETATM 102 H30 UNL 1 -0.911 -6.470 -1.918 1.00 0.00 H +CONECT 1 2 73 +CONECT 2 3 11 11 +CONECT 3 4 4 57 +CONECT 4 5 74 +CONECT 5 6 10 10 +CONECT 6 7 7 8 9 +CONECT 6 9 +CONECT 10 11 75 +CONECT 11 12 +CONECT 12 13 76 77 +CONECT 13 14 72 72 +CONECT 14 15 16 16 +CONECT 15 78 +CONECT 16 17 66 +CONECT 17 18 79 80 +CONECT 18 19 19 64 +CONECT 19 20 81 +CONECT 20 21 25 25 +CONECT 21 22 22 23 24 +CONECT 21 24 +CONECT 25 26 82 +CONECT 26 27 64 64 +CONECT 27 28 83 84 +CONECT 28 29 62 62 +CONECT 29 30 30 85 +CONECT 30 31 35 +CONECT 31 32 32 33 34 +CONECT 31 34 +CONECT 35 36 36 86 +CONECT 36 37 62 +CONECT 37 38 87 88 +CONECT 38 39 60 60 +CONECT 39 40 40 89 +CONECT 40 41 45 +CONECT 41 42 42 43 44 +CONECT 41 44 +CONECT 45 46 46 90 +CONECT 46 47 60 +CONECT 47 48 91 92 +CONECT 48 49 58 58 +CONECT 49 50 50 93 +CONECT 50 51 55 +CONECT 51 52 52 53 54 +CONECT 51 54 +CONECT 55 56 56 94 +CONECT 56 57 58 +CONECT 57 95 96 +CONECT 58 59 +CONECT 59 97 +CONECT 60 61 +CONECT 61 98 +CONECT 62 63 +CONECT 63 99 +CONECT 64 65 +CONECT 65 100 +CONECT 66 67 67 101 +CONECT 67 68 72 +CONECT 68 69 69 70 71 +CONECT 68 71 +CONECT 72 102 +END diff --git a/structures_3d/MAGMOJVQMHXTPC-UHFFFAOYSA-H.sdf b/structures_3d/MAGMOJVQMHXTPC-UHFFFAOYSA-H.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9fb5cf1061f45ea9e1408a82a1f1073e67edc2f8 --- /dev/null +++ b/structures_3d/MAGMOJVQMHXTPC-UHFFFAOYSA-H.sdf @@ -0,0 +1,216 @@ + + RDKit 3D + +102108 0 0 0 0 0 0 0 0999 V2000 + 1.6185 -1.9340 -0.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3625 -3.0495 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5261 -2.9841 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2030 -4.1945 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7032 -5.4112 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5967 -6.9602 0.8301 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4769 -7.7103 -0.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8573 -7.5102 1.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9561 -6.5232 1.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5384 -5.4509 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8560 -4.2620 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6636 -4.2875 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7335 -4.5157 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4537 -3.5631 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8948 -2.3708 0.1475 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8050 -3.7436 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5197 -2.7519 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3541 -1.6389 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7477 -1.6571 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5472 -0.5760 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3389 -0.5988 0.5679 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6043 0.7387 1.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9041 -0.8723 -0.7513 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5089 -1.6717 1.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9822 0.5470 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6032 0.5843 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0098 1.7324 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5277 2.9865 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1982 4.1991 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6954 5.4156 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5729 6.9704 -0.8583 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7698 7.5509 -1.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5288 7.6875 0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9099 6.5402 -1.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5339 5.4536 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8583 4.2629 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6701 4.2864 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7299 4.5133 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4115 5.6889 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7616 5.8741 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6177 7.4002 1.5351 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5343 8.3514 1.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4552 7.7205 0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3389 6.9808 2.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4573 4.9126 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8030 3.7447 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5172 2.7599 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3503 1.6397 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7421 1.6497 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5378 0.5591 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3329 0.5975 -0.5857 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8971 -0.0154 0.6156 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4663 -0.1876 -1.8105 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6369 2.0194 -0.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9757 -0.5521 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5986 -0.5836 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0070 -1.7294 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8104 0.5141 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4663 0.3939 0.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4499 3.5647 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8891 2.3766 -0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3669 3.0506 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6258 1.9345 0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8145 -0.5119 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4697 -0.3886 -0.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4571 -4.9170 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7611 -5.8828 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6136 -7.4162 -1.4884 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4733 -7.7105 -0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3119 -7.0189 -2.7085 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5291 -8.3753 -1.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4126 -5.6968 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0919 -1.1371 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1077 -4.2095 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1884 -6.4088 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6402 -3.3613 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8721 -5.0551 -2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0623 -2.3772 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7961 -2.2878 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1555 -3.3376 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2215 -2.4994 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6313 1.3686 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1796 1.3605 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7604 2.0184 -2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0995 4.2149 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1816 6.4119 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8817 5.0538 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6500 3.3599 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9101 6.4588 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4978 5.0964 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7934 2.3028 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1538 3.3516 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2183 2.4905 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6240 -1.3724 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7585 -2.0139 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1769 -1.3572 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0181 1.2349 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0672 2.3808 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0984 1.1381 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0215 -1.2310 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4960 -5.1013 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9111 -6.4704 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 6 9 2 0 + 5 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 21 24 2 0 + 20 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 31 33 1 0 + 31 34 2 0 + 30 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 41 43 1 0 + 41 44 2 0 + 40 45 1 0 + 45 46 2 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 2 0 + 51 53 1 0 + 51 54 2 0 + 50 55 1 0 + 55 56 2 0 + 56 57 1 0 + 48 58 2 0 + 58 59 1 0 + 46 60 1 0 + 60 61 1 0 + 36 62 1 0 + 62 63 1 0 + 26 64 2 0 + 64 65 1 0 + 16 66 1 0 + 66 67 2 0 + 67 68 1 0 + 68 69 2 0 + 68 70 1 0 + 68 71 2 0 + 67 72 1 0 + 11 2 2 0 + 57 3 1 0 + 72 13 2 0 + 64 18 1 0 + 62 28 2 0 + 60 38 2 0 + 58 56 1 0 + 1 73 1 0 + 4 74 1 0 + 10 75 1 0 + 12 76 1 0 + 12 77 1 0 + 15 78 1 0 + 17 79 1 0 + 17 80 1 0 + 19 81 1 0 + 25 82 1 0 + 27 83 1 0 + 27 84 1 0 + 29 85 1 0 + 35 86 1 0 + 37 87 1 0 + 37 88 1 0 + 39 89 1 0 + 45 90 1 0 + 47 91 1 0 + 47 92 1 0 + 49 93 1 0 + 55 94 1 0 + 57 95 1 0 + 57 96 1 0 + 59 97 1 0 + 61 98 1 0 + 63 99 1 0 + 65100 1 0 + 66101 1 0 + 72102 1 0 +M CHG 6 8 -1 23 -1 33 -1 43 -1 53 -1 70 -1 +M END diff --git a/structures_3d/MAGMOJVQMHXTPC-UHFFFAOYSA-H.xyz b/structures_3d/MAGMOJVQMHXTPC-UHFFFAOYSA-H.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2a6b25d4fa0cc003f072968974b6964abad79d4e --- /dev/null +++ b/structures_3d/MAGMOJVQMHXTPC-UHFFFAOYSA-H.xyz @@ -0,0 +1,104 @@ +102 + +O 1.618546 -1.933987 -0.351254 +C 2.362468 -3.049481 -0.069466 +C 3.526139 -2.984110 0.724656 +C 4.203014 -4.194533 0.972700 +C 3.703248 -5.411208 0.483835 +S 4.596683 -6.960211 0.830117 +O 4.476927 -7.710254 -0.418933 +O 3.857266 -7.510208 1.963670 +O 5.956124 -6.523242 1.143584 +C 2.538446 -5.450937 -0.293941 +C 1.856044 -4.261954 -0.595596 +C 0.663621 -4.287541 -1.540868 +C -0.733502 -4.515740 -0.980850 +C -1.453733 -3.563112 -0.230664 +O -0.894831 -2.370831 0.147482 +C -2.804973 -3.743579 0.149247 +C -3.519716 -2.751923 1.055362 +C -4.354094 -1.638891 0.437330 +C -5.747686 -1.657093 0.641483 +C -6.547164 -0.576003 0.240434 +S -8.338936 -0.598777 0.567939 +O -8.604298 0.738662 1.092345 +O -8.904140 -0.872320 -0.751338 +O -8.508867 -1.671653 1.547400 +C -5.982151 0.546974 -0.379214 +C -4.603230 0.584332 -0.639689 +C -4.009820 1.732401 -1.443387 +C -3.527728 2.986536 -0.727687 +C -4.198161 4.199106 -0.983753 +C -3.695371 5.415595 -0.497777 +S -4.572887 6.970412 -0.858344 +O -3.769771 7.550896 -1.931744 +O -4.528848 7.687515 0.414749 +O -5.909898 6.540180 -1.264308 +C -2.533918 5.453566 0.285185 +C -1.858272 4.262942 0.594964 +C -0.670060 4.286413 1.545526 +C 0.729924 4.513302 0.992239 +C 1.411530 5.688907 1.364092 +C 2.761595 5.874063 1.029382 +S 3.617679 7.400165 1.535056 +O 2.534263 8.351407 1.777364 +O 4.455178 7.720537 0.380540 +O 4.338925 6.980758 2.734274 +C 3.457337 4.912580 0.284576 +C 2.802977 3.744711 -0.137647 +C 3.517250 2.759950 -1.051937 +C 4.350252 1.639723 -0.444978 +C 5.742101 1.649674 -0.662906 +C 6.537760 0.559097 -0.280000 +S 8.332919 0.597510 -0.585724 +O 8.897089 -0.015387 0.615554 +O 8.466342 -0.187609 -1.810472 +O 8.636883 2.019440 -0.737442 +C 5.975745 -0.552138 0.362326 +C 4.598582 -0.583577 0.631981 +C 4.007017 -1.729354 1.440041 +C 3.810399 0.514148 0.211191 +O 2.466316 0.393851 0.448511 +C 1.449878 3.564677 0.236660 +O 0.889089 2.376593 -0.152270 +C -2.366911 3.050553 0.070713 +O -1.625823 1.934458 0.357434 +C -3.814457 -0.511912 -0.216493 +O -2.469666 -0.388610 -0.447706 +C -3.457106 -4.917007 -0.260271 +C -2.761093 -5.882837 -0.999027 +S -3.613586 -7.416202 -1.488369 +O -4.473341 -7.710516 -0.343233 +O -4.311917 -7.018919 -2.708508 +O -2.529090 -8.375284 -1.691033 +C -1.412578 -5.696766 -1.339953 +H 2.091900 -1.137087 -0.029014 +H 5.107710 -4.209455 1.577664 +H 2.188350 -6.408832 -0.673076 +H 0.640228 -3.361299 -2.131641 +H 0.872051 -5.055058 -2.300598 +H 0.062301 -2.377201 -0.068819 +H -2.796101 -2.287755 1.739772 +H -4.155462 -3.337648 1.735428 +H -6.221517 -2.499417 1.141928 +H -6.631317 1.368636 -0.674714 +H -3.179604 1.360493 -2.059861 +H -4.760442 2.018373 -2.194770 +H -5.099490 4.214907 -1.593567 +H -2.181591 6.411923 0.661091 +H -0.881702 5.053794 2.304499 +H -0.649993 3.359898 2.135960 +H 0.910112 6.458842 1.947563 +H 4.497783 5.096381 0.024637 +H 2.793385 2.302816 -1.740804 +H 4.153783 3.351595 -1.726115 +H 6.218341 2.490522 -1.163747 +H 6.624003 -1.372368 0.663769 +H 4.758492 -2.013854 2.191097 +H 3.176871 -1.357197 2.056368 +H 2.018054 1.234922 0.214703 +H -0.067150 2.380826 0.067866 +H -2.098351 1.138089 0.032869 +H -2.021503 -1.231003 -0.218241 +H -4.496018 -5.101326 0.004996 +H -0.911058 -6.470444 -1.918402 diff --git a/structures_3d/MAUVPSWQUAAKMK-KAYWLYCHSA-N.pdb b/structures_3d/MAUVPSWQUAAKMK-KAYWLYCHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a9ef4db44fed989e5efa7e8e560ec92d1c9a58cf --- /dev/null +++ b/structures_3d/MAUVPSWQUAAKMK-KAYWLYCHSA-N.pdb @@ -0,0 +1,90 @@ +HETATM 1 C1 UNL 1 -0.435 -1.900 -0.734 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.673 -0.435 -0.296 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.335 -0.436 1.098 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.775 -0.344 1.030 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.254 -0.027 -0.181 1.00 0.00 C +HETATM 6 C6 UNL 1 -4.668 0.150 -0.526 1.00 0.00 C +HETATM 7 C7 UNL 1 -5.117 1.283 -1.208 1.00 0.00 C +HETATM 8 C8 UNL 1 -6.463 1.413 -1.535 1.00 0.00 C +HETATM 9 N1 UNL 1 -7.349 0.452 -1.193 1.00 0.00 N1+ +HETATM 10 C9 UNL 1 -8.767 0.607 -1.565 1.00 0.00 C +HETATM 11 C10 UNL 1 -6.944 -0.659 -0.539 1.00 0.00 C +HETATM 12 C11 UNL 1 -5.607 -0.829 -0.191 1.00 0.00 C +HETATM 13 S1 UNL 1 -2.037 0.212 -1.402 1.00 0.00 S +HETATM 14 C12 UNL 1 -0.584 -0.449 2.212 1.00 0.00 C +HETATM 15 C13 UNL 1 0.870 -0.405 2.124 1.00 0.00 C +HETATM 16 C14 UNL 1 1.432 -0.753 3.466 1.00 0.00 C +HETATM 17 C15 UNL 1 0.324 -0.277 4.403 1.00 0.00 C +HETATM 18 C16 UNL 1 -0.985 -0.525 3.653 1.00 0.00 C +HETATM 19 C17 UNL 1 1.476 -0.019 0.989 1.00 0.00 C +HETATM 20 C18 UNL 1 0.644 0.421 -0.235 1.00 0.00 C +HETATM 21 C19 UNL 1 0.384 1.943 -0.134 1.00 0.00 C +HETATM 22 S2 UNL 1 1.847 0.204 -1.653 1.00 0.00 S +HETATM 23 C20 UNL 1 3.212 0.072 -0.581 1.00 0.00 C +HETATM 24 C21 UNL 1 4.569 0.061 -1.137 1.00 0.00 C +HETATM 25 C22 UNL 1 4.916 -0.782 -2.196 1.00 0.00 C +HETATM 26 C23 UNL 1 6.207 -0.758 -2.712 1.00 0.00 C +HETATM 27 N2 UNL 1 7.139 0.073 -2.194 1.00 0.00 N1+ +HETATM 28 C24 UNL 1 8.496 0.090 -2.769 1.00 0.00 C +HETATM 29 C25 UNL 1 6.832 0.904 -1.174 1.00 0.00 C +HETATM 30 C26 UNL 1 5.552 0.911 -0.626 1.00 0.00 C +HETATM 31 C27 UNL 1 2.895 -0.037 0.717 1.00 0.00 C +HETATM 32 H1 UNL 1 0.348 -2.380 -0.136 1.00 0.00 H +HETATM 33 H2 UNL 1 -1.335 -2.518 -0.617 1.00 0.00 H +HETATM 34 H3 UNL 1 -0.132 -1.970 -1.785 1.00 0.00 H +HETATM 35 H4 UNL 1 -3.390 -0.476 1.911 1.00 0.00 H +HETATM 36 H5 UNL 1 -4.424 2.074 -1.491 1.00 0.00 H +HETATM 37 H6 UNL 1 -6.839 2.280 -2.071 1.00 0.00 H +HETATM 38 H7 UNL 1 -9.388 0.041 -0.866 1.00 0.00 H +HETATM 39 H8 UNL 1 -9.034 1.666 -1.510 1.00 0.00 H +HETATM 40 H9 UNL 1 -8.882 0.228 -2.583 1.00 0.00 H +HETATM 41 H10 UNL 1 -7.695 -1.408 -0.302 1.00 0.00 H +HETATM 42 H11 UNL 1 -5.304 -1.738 0.326 1.00 0.00 H +HETATM 43 H12 UNL 1 2.380 -0.253 3.685 1.00 0.00 H +HETATM 44 H13 UNL 1 1.569 -1.837 3.550 1.00 0.00 H +HETATM 45 H14 UNL 1 0.440 0.797 4.603 1.00 0.00 H +HETATM 46 H15 UNL 1 0.350 -0.795 5.366 1.00 0.00 H +HETATM 47 H16 UNL 1 -1.741 0.219 3.922 1.00 0.00 H +HETATM 48 H17 UNL 1 -1.368 -1.525 3.883 1.00 0.00 H +HETATM 49 H18 UNL 1 -0.308 2.182 0.682 1.00 0.00 H +HETATM 50 H19 UNL 1 -0.047 2.347 -1.057 1.00 0.00 H +HETATM 51 H20 UNL 1 1.303 2.508 0.066 1.00 0.00 H +HETATM 52 H21 UNL 1 4.185 -1.464 -2.628 1.00 0.00 H +HETATM 53 H22 UNL 1 6.503 -1.396 -3.539 1.00 0.00 H +HETATM 54 H23 UNL 1 8.756 -0.920 -3.096 1.00 0.00 H +HETATM 55 H24 UNL 1 9.208 0.417 -2.007 1.00 0.00 H +HETATM 56 H25 UNL 1 8.484 0.784 -3.613 1.00 0.00 H +HETATM 57 H26 UNL 1 7.613 1.563 -0.805 1.00 0.00 H +HETATM 58 H27 UNL 1 5.326 1.598 0.188 1.00 0.00 H +HETATM 59 H28 UNL 1 3.620 -0.183 1.508 1.00 0.00 H +CONECT 1 2 32 33 34 +CONECT 2 3 13 20 +CONECT 3 4 14 14 +CONECT 4 5 5 35 +CONECT 5 6 13 +CONECT 6 7 7 12 +CONECT 7 8 36 +CONECT 8 9 9 37 +CONECT 9 10 11 +CONECT 10 38 39 40 +CONECT 11 12 12 41 +CONECT 12 42 +CONECT 14 15 18 +CONECT 15 16 19 19 +CONECT 16 17 43 44 +CONECT 17 18 45 46 +CONECT 18 47 48 +CONECT 19 20 31 +CONECT 20 21 22 +CONECT 21 49 50 51 +CONECT 22 23 +CONECT 23 24 31 31 +CONECT 24 25 25 30 +CONECT 25 26 52 +CONECT 26 27 27 53 +CONECT 27 28 29 +CONECT 28 54 55 56 +CONECT 29 30 30 57 +CONECT 30 58 +CONECT 31 59 +END diff --git a/structures_3d/MAUVPSWQUAAKMK-KAYWLYCHSA-N.sdf b/structures_3d/MAUVPSWQUAAKMK-KAYWLYCHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..23f0f9dd4dcec6c6153d0b75c3258ed38c7c2b91 --- /dev/null +++ b/structures_3d/MAUVPSWQUAAKMK-KAYWLYCHSA-N.sdf @@ -0,0 +1,129 @@ + + RDKit 3D + + 59 64 0 0 0 0 0 0 0 0999 V2000 + -0.4353 -1.9003 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6727 -0.4355 -0.2961 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3351 -0.4365 1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7751 -0.3439 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2541 -0.0267 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6684 0.1496 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1168 1.2832 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4626 1.4128 -1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3492 0.4520 -1.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7671 0.6075 -1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9442 -0.6585 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6071 -0.8286 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0368 0.2119 -1.4023 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5836 -0.4494 2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8704 -0.4049 2.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4319 -0.7529 3.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3240 -0.2766 4.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9854 -0.5247 3.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4764 -0.0189 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6444 0.4207 -0.2353 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3836 1.9430 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8471 0.2043 -1.6525 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2125 0.0720 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5691 0.0606 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9157 -0.7822 -2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2072 -0.7576 -2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1392 0.0727 -2.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4963 0.0899 -2.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8317 0.9035 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5519 0.9109 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8953 -0.0369 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3475 -2.3803 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3350 -2.5180 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1316 -1.9700 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3898 -0.4755 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4237 2.0742 -1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8386 2.2798 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3881 0.0411 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0338 1.6661 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8816 0.2277 -2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6946 -1.4080 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3040 -1.7376 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3795 -0.2534 3.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5695 -1.8368 3.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4396 0.7969 4.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3495 -0.7950 5.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7413 0.2189 3.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3682 -1.5255 3.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3082 2.1820 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0475 2.3475 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3030 2.5080 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1846 -1.4641 -2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5034 -1.3963 -3.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7557 -0.9203 -3.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2075 0.4174 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4845 0.7835 -3.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6132 1.5625 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3258 1.5976 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6197 -0.1829 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 5 13 1 0 + 3 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 15 19 2 0 + 19 20 1 0 + 20 21 1 1 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 27 29 1 0 + 29 30 2 0 + 23 31 2 0 + 20 2 1 0 + 13 2 1 0 + 12 6 1 0 + 18 14 1 0 + 31 19 1 0 + 30 24 1 0 + 1 32 1 0 + 1 33 1 0 + 1 34 1 0 + 4 35 1 0 + 7 36 1 0 + 8 37 1 0 + 10 38 1 0 + 10 39 1 0 + 10 40 1 0 + 11 41 1 0 + 12 42 1 0 + 16 43 1 0 + 16 44 1 0 + 17 45 1 0 + 17 46 1 0 + 18 47 1 0 + 18 48 1 0 + 21 49 1 0 + 21 50 1 0 + 21 51 1 0 + 25 52 1 0 + 26 53 1 0 + 28 54 1 0 + 28 55 1 0 + 28 56 1 0 + 29 57 1 0 + 30 58 1 0 + 31 59 1 0 +M CHG 2 9 1 27 1 +M END diff --git a/structures_3d/MAUVPSWQUAAKMK-KAYWLYCHSA-N.xyz b/structures_3d/MAUVPSWQUAAKMK-KAYWLYCHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..26ad641e98caf934486ea80038c7d1516c84f065 --- /dev/null +++ b/structures_3d/MAUVPSWQUAAKMK-KAYWLYCHSA-N.xyz @@ -0,0 +1,61 @@ +59 + +C -0.435262 -1.900277 -0.734254 +C -0.672730 -0.435451 -0.296080 +C -1.335100 -0.436465 1.098329 +C -2.775136 -0.343928 1.029763 +C -3.254055 -0.026707 -0.181230 +C -4.668428 0.149557 -0.526252 +C -5.116826 1.283178 -1.207906 +C -6.462584 1.412771 -1.534904 +N -7.349229 0.452048 -1.193174 +C -8.767127 0.607472 -1.564884 +C -6.944171 -0.658514 -0.538618 +C -5.607106 -0.828560 -0.191045 +S -2.036841 0.211851 -1.402296 +C -0.583647 -0.449389 2.211854 +C 0.870380 -0.404866 2.124041 +C 1.431866 -0.752866 3.465619 +C 0.324030 -0.276578 4.402582 +C -0.985415 -0.524684 3.653142 +C 1.476421 -0.018906 0.988955 +C 0.644405 0.420679 -0.235289 +C 0.383586 1.942993 -0.134284 +S 1.847112 0.204316 -1.652514 +C 3.212468 0.071988 -0.581095 +C 4.569089 0.060562 -1.137392 +C 4.915736 -0.782231 -2.195773 +C 6.207235 -0.757564 -2.711702 +N 7.139172 0.072657 -2.193895 +C 8.496272 0.089943 -2.769058 +C 6.831656 0.903535 -1.173614 +C 5.551864 0.910862 -0.626374 +C 2.895308 -0.036931 0.716763 +H 0.347516 -2.380258 -0.135722 +H -1.334984 -2.517997 -0.616794 +H -0.131636 -1.969987 -1.784871 +H -3.389774 -0.475527 1.911446 +H -4.423666 2.074215 -1.490536 +H -6.838646 2.279791 -2.071281 +H -9.388123 0.041052 -0.866342 +H -9.033807 1.666127 -1.509678 +H -8.881606 0.227679 -2.583069 +H -7.694624 -1.407961 -0.301835 +H -5.304022 -1.737603 0.326239 +H 2.379522 -0.253447 3.685456 +H 1.569492 -1.836842 3.549605 +H 0.439570 0.796917 4.603417 +H 0.349519 -0.794960 5.366347 +H -1.741324 0.218923 3.922468 +H -1.368159 -1.525470 3.882876 +H -0.308160 2.182028 0.681660 +H -0.047498 2.347456 -1.057005 +H 1.302998 2.508034 0.066471 +H 4.184623 -1.464094 -2.627747 +H 6.503372 -1.396289 -3.539459 +H 8.755741 -0.920344 -3.096026 +H 9.207512 0.417357 -2.006511 +H 8.484493 0.783515 -3.613440 +H 7.613180 1.562520 -0.805091 +H 5.325842 1.597565 0.187938 +H 3.619703 -0.182891 1.508008 diff --git a/structures_3d/MBBOMCVGYCRMEA-UHFFFAOYSA-N.pdb b/structures_3d/MBBOMCVGYCRMEA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..267da435d0df7811db68eee503a3c42261c391a6 --- /dev/null +++ b/structures_3d/MBBOMCVGYCRMEA-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -2.317 1.670 0.133 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.181 0.602 0.364 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.733 -0.718 0.269 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.389 -0.926 -0.063 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.498 0.121 -0.298 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.976 1.444 -0.198 1.00 0.00 C +HETATM 7 C7 UNL 1 0.776 -0.459 -0.603 1.00 0.00 C +HETATM 8 C8 UNL 1 0.614 -1.830 -0.549 1.00 0.00 C +HETATM 9 N1 UNL 1 -0.689 -2.098 -0.227 1.00 0.00 N +HETATM 10 C9 UNL 1 2.045 0.273 -0.923 1.00 0.00 C +HETATM 11 C10 UNL 1 2.742 0.820 0.323 1.00 0.00 C +HETATM 12 O1 UNL 1 3.287 -0.233 1.115 1.00 0.00 O +HETATM 13 H1 UNL 1 -2.686 2.690 0.211 1.00 0.00 H +HETATM 14 H2 UNL 1 -4.220 0.798 0.619 1.00 0.00 H +HETATM 15 H3 UNL 1 -3.410 -1.548 0.447 1.00 0.00 H +HETATM 16 H4 UNL 1 -0.314 2.286 -0.377 1.00 0.00 H +HETATM 17 H5 UNL 1 1.316 -2.637 -0.718 1.00 0.00 H +HETATM 18 H6 UNL 1 -1.087 -3.022 -0.125 1.00 0.00 H +HETATM 19 H7 UNL 1 1.816 1.101 -1.604 1.00 0.00 H +HETATM 20 H8 UNL 1 2.725 -0.405 -1.454 1.00 0.00 H +HETATM 21 H9 UNL 1 2.064 1.410 0.949 1.00 0.00 H +HETATM 22 H10 UNL 1 3.574 1.466 0.025 1.00 0.00 H +HETATM 23 H11 UNL 1 2.538 -0.802 1.369 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 15 +CONECT 4 5 9 +CONECT 5 6 6 7 +CONECT 6 16 +CONECT 7 8 8 10 +CONECT 8 9 17 +CONECT 9 18 +CONECT 10 11 19 20 +CONECT 11 12 21 22 +CONECT 12 23 +END diff --git a/structures_3d/MBBOMCVGYCRMEA-UHFFFAOYSA-N.sdf b/structures_3d/MBBOMCVGYCRMEA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3569e995be446743a5710f1643c250342ddbf305 --- /dev/null +++ b/structures_3d/MBBOMCVGYCRMEA-UHFFFAOYSA-N.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.3168 1.6700 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1806 0.6023 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7332 -0.7185 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3890 -0.9264 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4978 0.1210 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9758 1.4440 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7759 -0.4593 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6137 -1.8304 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6889 -2.0983 -0.2266 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0453 0.2725 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7418 0.8201 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2872 -0.2325 1.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6859 2.6898 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2195 0.7978 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4095 -1.5481 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3136 2.2856 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3158 -2.6367 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0870 -3.0216 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8157 1.1008 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7254 -0.4054 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0642 1.4097 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5742 1.4656 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5384 -0.8020 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 11 12 1 0 + 6 1 1 0 + 9 4 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 6 16 1 0 + 8 17 1 0 + 9 18 1 0 + 10 19 1 0 + 10 20 1 0 + 11 21 1 0 + 11 22 1 0 + 12 23 1 0 +M END diff --git a/structures_3d/MBBOMCVGYCRMEA-UHFFFAOYSA-N.xyz b/structures_3d/MBBOMCVGYCRMEA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..65245b015b3dcf23341556b54dd32c500942069b --- /dev/null +++ b/structures_3d/MBBOMCVGYCRMEA-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C -2.316842 1.670038 0.133433 +C -3.180601 0.602325 0.363593 +C -2.733192 -0.718476 0.268997 +C -1.389020 -0.926368 -0.063085 +C -0.497819 0.121010 -0.298245 +C -0.975797 1.444045 -0.198135 +C 0.775905 -0.459256 -0.603446 +C 0.613679 -1.830436 -0.549259 +N -0.688927 -2.098346 -0.226642 +C 2.045312 0.272524 -0.923381 +C 2.741843 0.820067 0.322582 +O 3.287223 -0.232516 1.114529 +H -2.685852 2.689781 0.210605 +H -4.219522 0.797763 0.619407 +H -3.409529 -1.548066 0.446842 +H -0.313572 2.285631 -0.376936 +H 1.315774 -2.636733 -0.718268 +H -1.086977 -3.021597 -0.124712 +H 1.815744 1.100791 -1.604164 +H 2.725428 -0.405422 -1.453855 +H 2.064159 1.409668 0.948687 +H 3.574200 1.465568 0.025237 +H 2.538383 -0.801995 1.369142 diff --git a/structures_3d/MBNJPHPFGXSSTO-RYUDHWBXSA-N.pdb b/structures_3d/MBNJPHPFGXSSTO-RYUDHWBXSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4ef4ecf5a55c68ef947ec739c2fa18aa221a9214 --- /dev/null +++ b/structures_3d/MBNJPHPFGXSSTO-RYUDHWBXSA-N.pdb @@ -0,0 +1,60 @@ +HETATM 1 C1 UNL 1 3.768 3.786 0.792 1.00 0.00 C +HETATM 2 S1 UNL 1 3.477 2.834 2.306 1.00 0.00 S +HETATM 3 C2 UNL 1 3.161 1.187 1.585 1.00 0.00 C +HETATM 4 C3 UNL 1 1.821 1.114 0.847 1.00 0.00 C +HETATM 5 C4 UNL 1 1.596 -0.274 0.238 1.00 0.00 C +HETATM 6 C5 UNL 1 1.368 -1.347 1.323 1.00 0.00 C +HETATM 7 O1 UNL 1 0.863 -1.133 2.421 1.00 0.00 O +HETATM 8 N1 UNL 1 1.696 -2.623 0.940 1.00 0.00 N +HETATM 9 N2 UNL 1 0.416 -0.253 -0.627 1.00 0.00 N +HETATM 10 C6 UNL 1 0.202 -1.239 -1.565 1.00 0.00 C +HETATM 11 O2 UNL 1 1.032 -2.126 -1.779 1.00 0.00 O +HETATM 12 C7 UNL 1 -1.151 -1.174 -2.319 1.00 0.00 C +HETATM 13 C8 UNL 1 -2.301 -1.695 -1.437 1.00 0.00 C +HETATM 14 C9 UNL 1 -2.718 -0.719 -0.363 1.00 0.00 C +HETATM 15 C10 UNL 1 -2.424 -0.980 0.983 1.00 0.00 C +HETATM 16 C11 UNL 1 -2.731 -0.043 1.969 1.00 0.00 C +HETATM 17 C12 UNL 1 -3.352 1.155 1.626 1.00 0.00 C +HETATM 18 C13 UNL 1 -3.669 1.417 0.294 1.00 0.00 C +HETATM 19 C14 UNL 1 -3.358 0.484 -0.696 1.00 0.00 C +HETATM 20 N3 UNL 1 -1.045 -2.011 -3.544 1.00 0.00 N +HETATM 21 H1 UNL 1 2.836 3.920 0.237 1.00 0.00 H +HETATM 22 H2 UNL 1 4.149 4.776 1.063 1.00 0.00 H +HETATM 23 H3 UNL 1 4.509 3.290 0.156 1.00 0.00 H +HETATM 24 H4 UNL 1 3.989 0.931 0.916 1.00 0.00 H +HETATM 25 H5 UNL 1 3.180 0.468 2.409 1.00 0.00 H +HETATM 26 H6 UNL 1 1.001 1.367 1.533 1.00 0.00 H +HETATM 27 H7 UNL 1 1.796 1.855 0.038 1.00 0.00 H +HETATM 28 H8 UNL 1 2.463 -0.562 -0.368 1.00 0.00 H +HETATM 29 H9 UNL 1 1.691 -2.831 -0.054 1.00 0.00 H +HETATM 30 H10 UNL 1 1.397 -3.364 1.561 1.00 0.00 H +HETATM 31 H11 UNL 1 -0.387 0.266 -0.292 1.00 0.00 H +HETATM 32 H12 UNL 1 -1.328 -0.139 -2.644 1.00 0.00 H +HETATM 33 H13 UNL 1 -2.011 -2.652 -0.971 1.00 0.00 H +HETATM 34 H14 UNL 1 -3.185 -1.914 -2.052 1.00 0.00 H +HETATM 35 H15 UNL 1 -1.934 -1.907 1.275 1.00 0.00 H +HETATM 36 H16 UNL 1 -2.478 -0.249 3.004 1.00 0.00 H +HETATM 37 H17 UNL 1 -3.593 1.883 2.400 1.00 0.00 H +HETATM 38 H18 UNL 1 -4.165 2.349 0.030 1.00 0.00 H +HETATM 39 H19 UNL 1 -3.615 0.707 -1.729 1.00 0.00 H +HETATM 40 H20 UNL 1 -0.291 -1.631 -4.121 1.00 0.00 H +HETATM 41 H21 UNL 1 -0.678 -2.923 -3.256 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 +CONECT 3 4 24 25 +CONECT 4 5 26 27 +CONECT 5 6 9 28 +CONECT 6 7 7 8 +CONECT 8 29 30 +CONECT 9 10 31 +CONECT 10 11 11 12 +CONECT 12 13 20 32 +CONECT 13 14 33 34 +CONECT 14 15 15 19 +CONECT 15 16 35 +CONECT 16 17 17 36 +CONECT 17 18 37 +CONECT 18 19 19 38 +CONECT 19 39 +CONECT 20 40 41 +END diff --git a/structures_3d/MBNJPHPFGXSSTO-RYUDHWBXSA-N.sdf b/structures_3d/MBNJPHPFGXSSTO-RYUDHWBXSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..973058788c43011e8f3515b1548f68e819dbcf29 --- /dev/null +++ b/structures_3d/MBNJPHPFGXSSTO-RYUDHWBXSA-N.sdf @@ -0,0 +1,87 @@ + + RDKit 3D + + 41 41 0 0 0 0 0 0 0 0999 V2000 + 3.7678 3.7859 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4771 2.8335 2.3064 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1609 1.1869 1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8211 1.1144 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5957 -0.2744 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3678 -1.3471 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8628 -1.1332 2.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6960 -2.6226 0.9404 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4164 -0.2532 -0.6271 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2021 -1.2386 -1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0319 -2.1260 -1.7793 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1506 -1.1736 -2.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3010 -1.6955 -1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7181 -0.7190 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4242 -0.9795 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7306 -0.0427 1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3515 1.1551 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6689 1.4171 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3578 0.4835 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0445 -2.0114 -3.5436 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8359 3.9199 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1494 4.7758 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5087 3.2904 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9891 0.9306 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1804 0.4685 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0015 1.3673 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7961 1.8548 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4627 -0.5616 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6914 -2.8315 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3973 -3.3637 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3872 0.2665 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3282 -0.1395 -2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0110 -2.6521 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1849 -1.9136 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9340 -1.9073 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4780 -0.2493 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5931 1.8831 2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1649 2.3488 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6145 0.7075 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2915 -1.6313 -4.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6778 -2.9230 -3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 12 20 1 0 + 19 14 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 3 24 1 0 + 3 25 1 0 + 4 26 1 0 + 4 27 1 0 + 5 28 1 0 + 8 29 1 0 + 8 30 1 0 + 9 31 1 0 + 12 32 1 0 + 13 33 1 0 + 13 34 1 0 + 15 35 1 0 + 16 36 1 0 + 17 37 1 0 + 18 38 1 0 + 19 39 1 0 + 20 40 1 0 + 20 41 1 0 +M END diff --git a/structures_3d/MBNJPHPFGXSSTO-RYUDHWBXSA-N.xyz b/structures_3d/MBNJPHPFGXSSTO-RYUDHWBXSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e71648aedbd1100aa317210a10647d3fce5618f7 --- /dev/null +++ b/structures_3d/MBNJPHPFGXSSTO-RYUDHWBXSA-N.xyz @@ -0,0 +1,43 @@ +41 + +C 3.767842 3.785884 0.792423 +S 3.477111 2.833527 2.306401 +C 3.160870 1.186900 1.584692 +C 1.821078 1.114360 0.847386 +C 1.595682 -0.274398 0.238458 +C 1.367823 -1.347133 1.323067 +O 0.862819 -1.133201 2.420922 +N 1.695954 -2.622600 0.940422 +N 0.416403 -0.253193 -0.627080 +C 0.202138 -1.238609 -1.565337 +O 1.031937 -2.125972 -1.779297 +C -1.150640 -1.173637 -2.318830 +C -2.300995 -1.695458 -1.437389 +C -2.718131 -0.718954 -0.362550 +C -2.424213 -0.979535 0.982684 +C -2.730568 -0.042676 1.969338 +C -3.351527 1.155059 1.625936 +C -3.668927 1.417144 0.293766 +C -3.357827 0.483537 -0.696022 +N -1.044528 -2.011387 -3.543550 +H 2.835950 3.919892 0.236744 +H 4.149418 4.775800 1.063071 +H 4.508700 3.290400 0.156319 +H 3.989078 0.930618 0.915735 +H 3.180443 0.468489 2.409154 +H 1.001492 1.367265 1.532895 +H 1.796121 1.854833 0.037829 +H 2.462715 -0.561577 -0.368072 +H 1.691416 -2.831486 -0.053657 +H 1.397277 -3.363664 1.561086 +H -0.387192 0.266480 -0.291558 +H -1.328203 -0.139456 -2.643699 +H -2.010970 -2.652059 -0.971378 +H -3.184873 -1.913648 -2.051831 +H -1.933994 -1.907310 1.274553 +H -2.477955 -0.249310 3.003856 +H -3.593056 1.883100 2.399788 +H -4.164892 2.348812 0.030018 +H -3.614507 0.707481 -1.728915 +H -0.291475 -1.631292 -4.120753 +H -0.677794 -2.923025 -3.255987 diff --git a/structures_3d/MBRLOUHOWLUMFF-UHFFFAOYSA-N.pdb b/structures_3d/MBRLOUHOWLUMFF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e051867d0ae1b854c56d66ab1a49a88ffd3b06dc --- /dev/null +++ b/structures_3d/MBRLOUHOWLUMFF-UHFFFAOYSA-N.pdb @@ -0,0 +1,52 @@ +HETATM 1 C1 UNL 1 -0.447 4.245 -0.313 1.00 0.00 C +HETATM 2 O1 UNL 1 -0.009 2.924 -0.602 1.00 0.00 O +HETATM 3 C2 UNL 1 -0.878 1.894 -0.350 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.178 2.061 0.145 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.000 0.954 0.388 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.531 -0.333 0.140 1.00 0.00 C +HETATM 7 C6 UNL 1 -3.353 -1.506 0.393 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.860 -2.724 0.152 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.500 -2.933 -0.371 1.00 0.00 C +HETATM 10 O2 UNL 1 -0.745 -1.796 -0.613 1.00 0.00 O +HETATM 11 C9 UNL 1 -1.239 -0.495 -0.358 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.393 0.598 -0.619 1.00 0.00 C +HETATM 13 C11 UNL 1 1.014 0.373 -1.132 1.00 0.00 C +HETATM 14 C12 UNL 1 2.007 0.207 -0.011 1.00 0.00 C +HETATM 15 C13 UNL 1 2.715 -0.889 0.328 1.00 0.00 C +HETATM 16 C14 UNL 1 3.667 -0.853 1.495 1.00 0.00 C +HETATM 17 C15 UNL 1 2.644 -2.222 -0.365 1.00 0.00 C +HETATM 18 O3 UNL 1 -1.076 -4.064 -0.580 1.00 0.00 O +HETATM 19 H1 UNL 1 -0.672 4.363 0.752 1.00 0.00 H +HETATM 20 H2 UNL 1 0.371 4.929 -0.557 1.00 0.00 H +HETATM 21 H3 UNL 1 -1.306 4.519 -0.934 1.00 0.00 H +HETATM 22 H4 UNL 1 -2.585 3.044 0.357 1.00 0.00 H +HETATM 23 H5 UNL 1 -4.003 1.116 0.776 1.00 0.00 H +HETATM 24 H6 UNL 1 -4.359 -1.376 0.778 1.00 0.00 H +HETATM 25 H7 UNL 1 -3.440 -3.622 0.329 1.00 0.00 H +HETATM 26 H8 UNL 1 1.021 -0.470 -1.828 1.00 0.00 H +HETATM 27 H9 UNL 1 1.330 1.223 -1.750 1.00 0.00 H +HETATM 28 H10 UNL 1 2.151 1.115 0.575 1.00 0.00 H +HETATM 29 H11 UNL 1 4.685 -1.083 1.161 1.00 0.00 H +HETATM 30 H12 UNL 1 3.692 0.127 1.983 1.00 0.00 H +HETATM 31 H13 UNL 1 3.373 -1.591 2.248 1.00 0.00 H +HETATM 32 H14 UNL 1 3.638 -2.514 -0.718 1.00 0.00 H +HETATM 33 H15 UNL 1 2.288 -2.988 0.332 1.00 0.00 H +HETATM 34 H16 UNL 1 1.978 -2.233 -1.230 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 +CONECT 3 4 12 12 +CONECT 4 5 5 22 +CONECT 5 6 23 +CONECT 6 7 11 11 +CONECT 7 8 8 24 +CONECT 8 9 25 +CONECT 9 10 18 18 +CONECT 10 11 +CONECT 11 12 +CONECT 12 13 +CONECT 13 14 26 27 +CONECT 14 15 15 28 +CONECT 15 16 17 +CONECT 16 29 30 31 +CONECT 17 32 33 34 +END diff --git a/structures_3d/MBRLOUHOWLUMFF-UHFFFAOYSA-N.sdf b/structures_3d/MBRLOUHOWLUMFF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4f8b606b91bbc6830d1211d7323dd15b2bdad866 --- /dev/null +++ b/structures_3d/MBRLOUHOWLUMFF-UHFFFAOYSA-N.sdf @@ -0,0 +1,74 @@ + + RDKit 3D + + 34 35 0 0 0 0 0 0 0 0999 V2000 + -0.4472 4.2449 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0087 2.9239 -0.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8775 1.8936 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1780 2.0606 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0001 0.9544 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5313 -0.3332 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3534 -1.5061 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8602 -2.7242 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5001 -2.9334 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7453 -1.7964 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2385 -0.4949 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3930 0.5980 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0144 0.3733 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0073 0.2072 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7149 -0.8890 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6675 -0.8529 1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6436 -2.2223 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0755 -4.0639 -0.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6722 4.3631 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3711 4.9291 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3064 4.5195 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5849 3.0441 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0031 1.1162 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3586 -1.3756 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4397 -3.6217 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0207 -0.4705 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3299 1.2230 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1512 1.1155 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6846 -1.0828 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6918 0.1272 1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3726 -1.5912 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6381 -2.5144 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2876 -2.9882 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9784 -2.2329 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 3 + 15 16 1 0 + 15 17 1 0 + 9 18 2 0 + 12 3 2 0 + 11 6 2 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 4 22 1 0 + 5 23 1 0 + 7 24 1 0 + 8 25 1 0 + 13 26 1 0 + 13 27 1 0 + 14 28 1 0 + 16 29 1 0 + 16 30 1 0 + 16 31 1 0 + 17 32 1 0 + 17 33 1 0 + 17 34 1 0 +M END diff --git a/structures_3d/MBRLOUHOWLUMFF-UHFFFAOYSA-N.xyz b/structures_3d/MBRLOUHOWLUMFF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1fc097191ad9e440318cc333bd954e94c2d04f85 --- /dev/null +++ b/structures_3d/MBRLOUHOWLUMFF-UHFFFAOYSA-N.xyz @@ -0,0 +1,36 @@ +34 + +C -0.447238 4.244939 -0.313090 +O -0.008720 2.923870 -0.601546 +C -0.877530 1.893586 -0.350252 +C -2.177955 2.060579 0.144793 +C -3.000140 0.954424 0.387966 +C -2.531326 -0.333171 0.140233 +C -3.353391 -1.506070 0.392509 +C -2.860209 -2.724215 0.151698 +C -1.500065 -2.933445 -0.370651 +O -0.745290 -1.796350 -0.613268 +C -1.238519 -0.494920 -0.357756 +C -0.393038 0.598014 -0.618704 +C 1.014444 0.373273 -1.131809 +C 2.007327 0.207208 -0.010948 +C 2.714863 -0.889031 0.328116 +C 3.667492 -0.852885 1.494815 +C 2.643618 -2.222278 -0.364683 +O -1.075538 -4.063857 -0.580097 +H -0.672198 4.363076 0.751962 +H 0.371091 4.929066 -0.557498 +H -1.306373 4.519478 -0.933794 +H -2.584888 3.044144 0.357284 +H -4.003069 1.116151 0.775686 +H -4.358593 -1.375604 0.777689 +H -3.439663 -3.621687 0.329439 +H 1.020705 -0.470472 -1.828279 +H 1.329868 1.222954 -1.750402 +H 2.151249 1.115459 0.574973 +H 4.684614 -1.082758 1.160883 +H 3.691812 0.127192 1.982789 +H 3.372572 -1.591170 2.247747 +H 3.638084 -2.514411 -0.718498 +H 2.287582 -2.988220 0.332378 +H 1.978423 -2.232868 -1.229686 diff --git a/structures_3d/MDEXUYPNWJWGTK-UHFFFAOYSA-F.pdb b/structures_3d/MDEXUYPNWJWGTK-UHFFFAOYSA-F.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4f224b4cf771d8bec67aecf3f05a8ae21b9a7fe9 --- /dev/null +++ b/structures_3d/MDEXUYPNWJWGTK-UHFFFAOYSA-F.pdb @@ -0,0 +1,228 @@ +HETATM 1 O1 UNL 1 -4.347 2.512 -1.026 1.00 0.00 O +HETATM 2 C1 UNL 1 -4.959 3.335 -0.116 1.00 0.00 C +HETATM 3 C2 UNL 1 -6.118 2.909 0.552 1.00 0.00 C +HETATM 4 C3 UNL 1 -6.929 1.636 0.351 1.00 0.00 C +HETATM 5 C4 UNL 1 -6.594 0.511 -0.613 1.00 0.00 C +HETATM 6 C5 UNL 1 -7.424 0.298 -1.737 1.00 0.00 C +HETATM 7 C6 UNL 1 -7.257 -0.836 -2.548 1.00 0.00 C +HETATM 8 S1 UNL 1 -8.397 -1.076 -3.950 1.00 0.00 S +HETATM 9 O2 UNL 1 -9.712 -0.812 -3.368 1.00 0.00 O +HETATM 10 O3 UNL 1 -7.943 -0.078 -4.918 1.00 0.00 O1- +HETATM 11 O4 UNL 1 -8.181 -2.461 -4.364 1.00 0.00 O +HETATM 12 C7 UNL 1 -6.260 -1.775 -2.265 1.00 0.00 C +HETATM 13 C8 UNL 1 -5.387 -1.577 -1.177 1.00 0.00 C +HETATM 14 C9 UNL 1 -4.182 -2.496 -1.029 1.00 0.00 C +HETATM 15 C10 UNL 1 -4.182 -3.647 -0.034 1.00 0.00 C +HETATM 16 C11 UNL 1 -2.928 -4.227 0.321 1.00 0.00 C +HETATM 17 O5 UNL 1 -1.812 -3.606 -0.182 1.00 0.00 O +HETATM 18 C12 UNL 1 -2.821 -5.356 1.154 1.00 0.00 C +HETATM 19 C13 UNL 1 -4.015 -5.909 1.652 1.00 0.00 C +HETATM 20 C14 UNL 1 -5.261 -5.347 1.330 1.00 0.00 C +HETATM 21 S2 UNL 1 -6.767 -6.047 2.084 1.00 0.00 S +HETATM 22 O6 UNL 1 -6.268 -6.936 3.132 1.00 0.00 O +HETATM 23 O7 UNL 1 -7.416 -6.728 0.970 1.00 0.00 O1- +HETATM 24 O8 UNL 1 -7.469 -4.867 2.589 1.00 0.00 O +HETATM 25 C15 UNL 1 -5.353 -4.224 0.486 1.00 0.00 C +HETATM 26 C16 UNL 1 -5.594 -0.444 -0.354 1.00 0.00 C +HETATM 27 O9 UNL 1 -4.778 -0.207 0.719 1.00 0.00 O +HETATM 28 C17 UNL 1 -6.677 3.818 1.481 1.00 0.00 C +HETATM 29 C18 UNL 1 -6.128 5.091 1.697 1.00 0.00 C +HETATM 30 S3 UNL 1 -6.982 6.204 2.862 1.00 0.00 S +HETATM 31 O10 UNL 1 -7.510 5.297 3.886 1.00 0.00 O +HETATM 32 O11 UNL 1 -8.011 6.819 2.022 1.00 0.00 O1- +HETATM 33 O12 UNL 1 -5.948 7.115 3.341 1.00 0.00 O +HETATM 34 C19 UNL 1 -4.975 5.498 1.012 1.00 0.00 C +HETATM 35 C20 UNL 1 -4.372 4.622 0.088 1.00 0.00 C +HETATM 36 C21 UNL 1 -3.220 5.059 -0.809 1.00 0.00 C +HETATM 37 C22 UNL 1 -2.216 6.125 -0.381 1.00 0.00 C +HETATM 38 C23 UNL 1 -1.108 5.812 0.437 1.00 0.00 C +HETATM 39 O13 UNL 1 -1.083 4.561 0.988 1.00 0.00 O +HETATM 40 C24 UNL 1 -0.063 6.733 0.681 1.00 0.00 C +HETATM 41 C25 UNL 1 1.115 6.431 1.597 1.00 0.00 C +HETATM 42 C26 UNL 1 2.330 5.776 0.955 1.00 0.00 C +HETATM 43 C27 UNL 1 3.420 6.570 0.544 1.00 0.00 C +HETATM 44 C28 UNL 1 4.550 5.968 -0.022 1.00 0.00 C +HETATM 45 S4 UNL 1 5.999 6.976 -0.477 1.00 0.00 S +HETATM 46 O14 UNL 1 7.114 6.029 -0.436 1.00 0.00 O +HETATM 47 O15 UNL 1 5.667 7.452 -1.817 1.00 0.00 O1- +HETATM 48 O16 UNL 1 6.047 8.007 0.557 1.00 0.00 O +HETATM 49 C29 UNL 1 4.596 4.583 -0.216 1.00 0.00 C +HETATM 50 C30 UNL 1 3.517 3.762 0.151 1.00 0.00 C +HETATM 51 C31 UNL 1 3.520 2.305 -0.286 1.00 0.00 C +HETATM 52 C32 UNL 1 4.370 1.287 0.463 1.00 0.00 C +HETATM 53 C33 UNL 1 4.447 1.292 1.868 1.00 0.00 C +HETATM 54 C34 UNL 1 5.073 0.231 2.539 1.00 0.00 C +HETATM 55 S5 UNL 1 5.255 0.256 4.349 1.00 0.00 S +HETATM 56 O17 UNL 1 4.493 1.428 4.770 1.00 0.00 O +HETATM 57 O18 UNL 1 6.704 0.371 4.518 1.00 0.00 O1- +HETATM 58 O19 UNL 1 4.685 -1.028 4.749 1.00 0.00 O +HETATM 59 C35 UNL 1 5.565 -0.883 1.842 1.00 0.00 C +HETATM 60 C36 UNL 1 5.517 -0.919 0.441 1.00 0.00 C +HETATM 61 C37 UNL 1 6.113 -2.107 -0.290 1.00 0.00 C +HETATM 62 C38 UNL 1 5.499 -3.483 -0.092 1.00 0.00 C +HETATM 63 C39 UNL 1 4.263 -3.839 -0.654 1.00 0.00 C +HETATM 64 O20 UNL 1 3.573 -2.870 -1.335 1.00 0.00 O +HETATM 65 C40 UNL 1 3.785 -5.168 -0.676 1.00 0.00 C +HETATM 66 C41 UNL 1 2.546 -5.546 -1.472 1.00 0.00 C +HETATM 67 C42 UNL 1 1.466 -6.381 -0.806 1.00 0.00 C +HETATM 68 C43 UNL 1 1.240 -7.696 -1.254 1.00 0.00 C +HETATM 69 C44 UNL 1 0.130 -8.421 -0.799 1.00 0.00 C +HETATM 70 S6 UNL 1 -0.151 -10.106 -1.437 1.00 0.00 S +HETATM 71 O21 UNL 1 -1.604 -10.266 -1.394 1.00 0.00 O +HETATM 72 O22 UNL 1 0.582 -10.938 -0.484 1.00 0.00 O1- +HETATM 73 O23 UNL 1 0.417 -10.071 -2.786 1.00 0.00 O +HETATM 74 C45 UNL 1 -0.785 -7.845 0.092 1.00 0.00 C +HETATM 75 C46 UNL 1 -0.566 -6.546 0.593 1.00 0.00 C +HETATM 76 C47 UNL 1 -1.509 -5.955 1.629 1.00 0.00 C +HETATM 77 C48 UNL 1 0.573 -5.843 0.143 1.00 0.00 C +HETATM 78 O24 UNL 1 0.761 -4.576 0.629 1.00 0.00 O +HETATM 79 C49 UNL 1 4.601 -6.170 -0.116 1.00 0.00 C +HETATM 80 C50 UNL 1 5.844 -5.835 0.443 1.00 0.00 C +HETATM 81 S7 UNL 1 7.016 -7.162 0.896 1.00 0.00 S +HETATM 82 O25 UNL 1 6.789 -8.181 -0.130 1.00 0.00 O +HETATM 83 O26 UNL 1 6.609 -7.535 2.246 1.00 0.00 O1- +HETATM 84 O27 UNL 1 8.331 -6.520 0.804 1.00 0.00 O +HETATM 85 C51 UNL 1 6.282 -4.504 0.472 1.00 0.00 C +HETATM 86 C52 UNL 1 4.976 0.205 -0.233 1.00 0.00 C +HETATM 87 O28 UNL 1 4.993 0.260 -1.611 1.00 0.00 O +HETATM 88 C53 UNL 1 6.312 0.532 -2.127 1.00 0.00 C +HETATM 89 C54 UNL 1 6.524 2.028 -2.372 1.00 0.00 C +HETATM 90 N1 UNL 1 7.818 2.342 -3.000 1.00 0.00 N +HETATM 91 C55 UNL 1 2.420 4.375 0.786 1.00 0.00 C +HETATM 92 O29 UNL 1 1.391 3.623 1.289 1.00 0.00 O +HETATM 93 C56 UNL 1 -0.146 8.001 0.071 1.00 0.00 C +HETATM 94 C57 UNL 1 -1.246 8.335 -0.731 1.00 0.00 C +HETATM 95 S8 UNL 1 -1.302 9.986 -1.499 1.00 0.00 S +HETATM 96 O30 UNL 1 -2.696 10.157 -1.904 1.00 0.00 O +HETATM 97 O31 UNL 1 -0.363 9.868 -2.609 1.00 0.00 O1- +HETATM 98 O32 UNL 1 -0.875 10.882 -0.423 1.00 0.00 O +HETATM 99 C58 UNL 1 -2.282 7.416 -0.947 1.00 0.00 C +HETATM 100 H1 UNL 1 -4.359 1.621 -0.629 1.00 0.00 H +HETATM 101 H2 UNL 1 -7.927 2.000 0.037 1.00 0.00 H +HETATM 102 H3 UNL 1 -7.104 1.173 1.339 1.00 0.00 H +HETATM 103 H4 UNL 1 -8.228 0.991 -1.980 1.00 0.00 H +HETATM 104 H5 UNL 1 -6.147 -2.642 -2.913 1.00 0.00 H +HETATM 105 H6 UNL 1 -3.333 -1.833 -0.809 1.00 0.00 H +HETATM 106 H7 UNL 1 -3.949 -2.924 -2.015 1.00 0.00 H +HETATM 107 H8 UNL 1 -1.008 -3.983 0.224 1.00 0.00 H +HETATM 108 H9 UNL 1 -3.989 -6.768 2.318 1.00 0.00 H +HETATM 109 H10 UNL 1 -6.337 -3.828 0.248 1.00 0.00 H +HETATM 110 H11 UNL 1 -4.513 -1.073 1.088 1.00 0.00 H +HETATM 111 H12 UNL 1 -7.581 3.551 2.026 1.00 0.00 H +HETATM 112 H13 UNL 1 -4.575 6.494 1.186 1.00 0.00 H +HETATM 113 H14 UNL 1 -3.674 5.383 -1.756 1.00 0.00 H +HETATM 114 H15 UNL 1 -2.619 4.179 -1.083 1.00 0.00 H +HETATM 115 H16 UNL 1 -0.150 4.295 1.111 1.00 0.00 H +HETATM 116 H17 UNL 1 0.776 5.832 2.452 1.00 0.00 H +HETATM 117 H18 UNL 1 1.437 7.371 2.066 1.00 0.00 H +HETATM 118 H19 UNL 1 3.405 7.651 0.666 1.00 0.00 H +HETATM 119 H20 UNL 1 5.474 4.169 -0.692 1.00 0.00 H +HETATM 120 H21 UNL 1 2.493 1.920 -0.278 1.00 0.00 H +HETATM 121 H22 UNL 1 3.789 2.314 -1.347 1.00 0.00 H +HETATM 122 H23 UNL 1 4.029 2.111 2.449 1.00 0.00 H +HETATM 123 H24 UNL 1 6.002 -1.703 2.413 1.00 0.00 H +HETATM 124 H25 UNL 1 7.178 -2.139 -0.024 1.00 0.00 H +HETATM 125 H26 UNL 1 6.118 -1.945 -1.372 1.00 0.00 H +HETATM 126 H27 UNL 1 2.983 -2.429 -0.693 1.00 0.00 H +HETATM 127 H28 UNL 1 2.048 -4.645 -1.852 1.00 0.00 H +HETATM 128 H29 UNL 1 2.899 -6.061 -2.378 1.00 0.00 H +HETATM 129 H30 UNL 1 1.899 -8.154 -1.988 1.00 0.00 H +HETATM 130 H31 UNL 1 -1.655 -8.420 0.408 1.00 0.00 H +HETATM 131 H32 UNL 1 -1.704 -6.750 2.366 1.00 0.00 H +HETATM 132 H33 UNL 1 -0.988 -5.186 2.221 1.00 0.00 H +HETATM 133 H34 UNL 1 1.724 -4.479 0.769 1.00 0.00 H +HETATM 134 H35 UNL 1 4.309 -7.220 -0.164 1.00 0.00 H +HETATM 135 H36 UNL 1 7.272 -4.288 0.875 1.00 0.00 H +HETATM 136 H37 UNL 1 7.107 0.153 -1.476 1.00 0.00 H +HETATM 137 H38 UNL 1 6.390 -0.009 -3.077 1.00 0.00 H +HETATM 138 H39 UNL 1 5.709 2.431 -2.984 1.00 0.00 H +HETATM 139 H40 UNL 1 6.492 2.542 -1.411 1.00 0.00 H +HETATM 140 H41 UNL 1 7.849 3.365 -3.080 1.00 0.00 H +HETATM 141 H42 UNL 1 8.541 2.131 -2.310 1.00 0.00 H +HETATM 142 H43 UNL 1 1.721 2.724 1.466 1.00 0.00 H +HETATM 143 H44 UNL 1 0.644 8.739 0.211 1.00 0.00 H +HETATM 144 H45 UNL 1 -3.113 7.698 -1.591 1.00 0.00 H +CONECT 1 2 100 +CONECT 2 3 35 35 +CONECT 3 4 28 28 +CONECT 4 5 101 102 +CONECT 5 6 6 26 +CONECT 6 7 103 +CONECT 7 8 12 12 +CONECT 8 9 9 10 11 +CONECT 8 11 +CONECT 12 13 104 +CONECT 13 14 26 26 +CONECT 14 15 105 106 +CONECT 15 16 25 25 +CONECT 16 17 18 18 +CONECT 17 107 +CONECT 18 19 76 +CONECT 19 20 20 108 +CONECT 20 21 25 +CONECT 21 22 22 23 24 +CONECT 21 24 +CONECT 25 109 +CONECT 26 27 +CONECT 27 110 +CONECT 28 29 111 +CONECT 29 30 34 34 +CONECT 30 31 31 32 33 +CONECT 30 33 +CONECT 34 35 112 +CONECT 35 36 +CONECT 36 37 113 114 +CONECT 37 38 99 99 +CONECT 38 39 40 40 +CONECT 39 115 +CONECT 40 41 93 +CONECT 41 42 116 117 +CONECT 42 43 43 91 +CONECT 43 44 118 +CONECT 44 45 49 49 +CONECT 45 46 46 47 48 +CONECT 45 48 +CONECT 49 50 119 +CONECT 50 51 91 91 +CONECT 51 52 120 121 +CONECT 52 53 53 86 +CONECT 53 54 122 +CONECT 54 55 59 59 +CONECT 55 56 56 57 58 +CONECT 55 58 +CONECT 59 60 123 +CONECT 60 61 86 86 +CONECT 61 62 124 125 +CONECT 62 63 63 85 +CONECT 63 64 65 +CONECT 64 126 +CONECT 65 66 79 79 +CONECT 66 67 127 128 +CONECT 67 68 77 77 +CONECT 68 69 69 129 +CONECT 69 70 74 +CONECT 70 71 71 72 73 +CONECT 70 73 +CONECT 74 75 75 130 +CONECT 75 76 77 +CONECT 76 131 132 +CONECT 77 78 +CONECT 78 133 +CONECT 79 80 134 +CONECT 80 81 85 85 +CONECT 81 82 82 83 84 +CONECT 81 84 +CONECT 85 135 +CONECT 86 87 +CONECT 87 88 +CONECT 88 89 136 137 +CONECT 89 90 138 139 +CONECT 90 140 141 +CONECT 91 92 +CONECT 92 142 +CONECT 93 94 94 143 +CONECT 94 95 99 +CONECT 95 96 96 97 98 +CONECT 95 98 +CONECT 99 144 +END diff --git a/structures_3d/MDEXUYPNWJWGTK-UHFFFAOYSA-F.sdf b/structures_3d/MDEXUYPNWJWGTK-UHFFFAOYSA-F.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8537cd1e3feb6d9cfcd19ea890ca8d467468f602 --- /dev/null +++ b/structures_3d/MDEXUYPNWJWGTK-UHFFFAOYSA-F.sdf @@ -0,0 +1,302 @@ + + RDKit 3D + +144152 0 0 0 0 0 0 0 0999 V2000 + -4.3469 2.5118 -1.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9587 3.3346 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1178 2.9088 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9295 1.6360 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5944 0.5106 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4236 0.2979 -1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2574 -0.8357 -2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3970 -1.0756 -3.9498 S 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7122 -0.8116 -3.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9430 -0.0777 -4.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1808 -2.4614 -4.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2598 -1.7755 -2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3866 -1.5767 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1815 -2.4960 -1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1817 -3.6466 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9279 -4.2274 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8120 -3.6063 -0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8210 -5.3558 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0147 -5.9095 1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2612 -5.3474 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7670 -6.0470 2.0837 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2676 -6.9355 3.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4158 -6.7277 0.9701 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4690 -4.8668 2.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3533 -4.2235 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5937 -0.4436 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7778 -0.2069 0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6771 3.8182 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1279 5.0909 1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9824 6.2043 2.8619 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5105 5.2968 3.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0113 6.8194 2.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9480 7.1148 3.3411 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9754 5.4977 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3723 4.6220 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2196 5.0586 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2160 6.1254 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1083 5.8117 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0826 4.5613 0.9875 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0628 6.7334 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1151 6.4306 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3300 5.7758 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4198 6.5699 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5499 5.9675 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9988 6.9755 -0.4771 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1144 6.0290 -0.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6672 7.4515 -1.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0474 8.0071 0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5957 4.5834 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5170 3.7618 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5200 2.3049 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3701 1.2869 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4470 1.2924 1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0729 0.2311 2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2551 0.2560 4.3495 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4933 1.4281 4.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7045 0.3714 4.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6851 -1.0278 4.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5653 -0.8828 1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5169 -0.9190 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1128 -2.1070 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4991 -3.4835 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2626 -3.8388 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5726 -2.8703 -1.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7848 -5.1680 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5465 -5.5455 -1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4661 -6.3806 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2397 -7.6965 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1295 -8.4212 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1507 -10.1058 -1.4373 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6036 -10.2657 -1.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5817 -10.9376 -0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4167 -10.0714 -2.7863 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7854 -7.8452 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5664 -6.5455 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5087 -5.9554 1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5726 -5.8431 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7612 -4.5758 0.6288 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6010 -6.1701 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8437 -5.8351 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0160 -7.1619 0.8960 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7894 -8.1806 -0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6090 -7.5347 2.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3308 -6.5203 0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2825 -4.5036 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9763 0.2050 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9930 0.2600 -1.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3122 0.5322 -2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5243 2.0281 -2.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8185 2.3423 -2.9998 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4196 4.3752 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3908 3.6226 1.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1457 8.0008 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2460 8.3346 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3020 9.9860 -1.4988 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6956 10.1574 -1.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3631 9.8685 -2.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8752 10.8817 -0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2815 7.4163 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3586 1.6213 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9273 2.0000 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1036 1.1733 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2282 0.9913 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1468 -2.6418 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3330 -1.8326 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9493 -2.9242 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0075 -3.9828 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9886 -6.7679 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3369 -3.8275 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5128 -1.0727 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5813 3.5511 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5755 6.4942 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6736 5.3830 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6190 4.1791 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1501 4.2949 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7756 5.8319 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4365 7.3711 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4051 7.6505 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4741 4.1686 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4926 1.9195 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7885 2.3137 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0289 2.1110 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0017 -1.7030 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1782 -2.1392 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1179 -1.9447 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9826 -2.4286 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0477 -4.6455 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8987 -6.0613 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8986 -8.1537 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6552 -8.4203 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7044 -6.7497 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9884 -5.1862 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7237 -4.4786 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3095 -7.2198 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2720 -4.2879 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1066 0.1525 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3903 -0.0088 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7095 2.4308 -2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4923 2.5422 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8489 3.3651 -3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5413 2.1309 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7210 2.7238 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6436 8.7388 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1134 7.6975 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 8 11 2 0 + 7 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 21 24 2 0 + 20 25 1 0 + 13 26 2 0 + 26 27 1 0 + 3 28 2 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 0 + 30 32 1 0 + 30 33 2 0 + 29 34 2 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 38 40 2 0 + 40 41 1 0 + 41 42 1 0 + 42 43 2 0 + 43 44 1 0 + 44 45 1 0 + 45 46 2 0 + 45 47 1 0 + 45 48 2 0 + 44 49 2 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 2 0 + 53 54 1 0 + 54 55 1 0 + 55 56 2 0 + 55 57 1 0 + 55 58 2 0 + 54 59 2 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 2 0 + 63 64 1 0 + 63 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 2 0 + 69 70 1 0 + 70 71 2 0 + 70 72 1 0 + 70 73 2 0 + 69 74 1 0 + 74 75 2 0 + 75 76 1 0 + 75 77 1 0 + 77 78 1 0 + 65 79 2 0 + 79 80 1 0 + 80 81 1 0 + 81 82 2 0 + 81 83 1 0 + 81 84 2 0 + 80 85 2 0 + 60 86 2 0 + 86 87 1 0 + 87 88 1 0 + 88 89 1 0 + 89 90 1 0 + 50 91 2 0 + 91 92 1 0 + 40 93 1 0 + 93 94 2 0 + 94 95 1 0 + 95 96 2 0 + 95 97 1 0 + 95 98 2 0 + 94 99 1 0 + 35 2 2 0 + 26 5 1 0 + 25 15 2 0 + 76 18 1 0 + 99 37 2 0 + 91 42 1 0 + 86 52 1 0 + 85 62 1 0 + 77 67 2 0 + 1100 1 0 + 4101 1 0 + 4102 1 0 + 6103 1 0 + 12104 1 0 + 14105 1 0 + 14106 1 0 + 17107 1 0 + 19108 1 0 + 25109 1 0 + 27110 1 0 + 28111 1 0 + 34112 1 0 + 36113 1 0 + 36114 1 0 + 39115 1 0 + 41116 1 0 + 41117 1 0 + 43118 1 0 + 49119 1 0 + 51120 1 0 + 51121 1 0 + 53122 1 0 + 59123 1 0 + 61124 1 0 + 61125 1 0 + 64126 1 0 + 66127 1 0 + 66128 1 0 + 68129 1 0 + 74130 1 0 + 76131 1 0 + 76132 1 0 + 78133 1 0 + 79134 1 0 + 85135 1 0 + 88136 1 0 + 88137 1 0 + 89138 1 0 + 89139 1 0 + 90140 1 0 + 90141 1 0 + 92142 1 0 + 93143 1 0 + 99144 1 0 +M CHG 8 10 -1 23 -1 32 -1 47 -1 57 -1 72 -1 83 -1 97 -1 +M END diff --git a/structures_3d/MDEXUYPNWJWGTK-UHFFFAOYSA-F.xyz b/structures_3d/MDEXUYPNWJWGTK-UHFFFAOYSA-F.xyz new file mode 100644 index 0000000000000000000000000000000000000000..644a45ed57a69e84731f273ef0da695519917fc4 --- /dev/null +++ b/structures_3d/MDEXUYPNWJWGTK-UHFFFAOYSA-F.xyz @@ -0,0 +1,146 @@ +144 + +O -4.346945 2.511803 -1.026125 +C -4.958665 3.334558 -0.116368 +C -6.117789 2.908812 0.552466 +C -6.929491 1.636014 0.350760 +C -6.594419 0.510627 -0.613155 +C -7.423557 0.297906 -1.737201 +C -7.257391 -0.835651 -2.547715 +S -8.397007 -1.075646 -3.949756 +O -9.712186 -0.811581 -3.367962 +O -7.942955 -0.077731 -4.917984 +O -8.180754 -2.461415 -4.363636 +C -6.259830 -1.775476 -2.264715 +C -5.386554 -1.576661 -1.176658 +C -4.181539 -2.496041 -1.029479 +C -4.181719 -3.646582 -0.034446 +C -2.927920 -4.227370 0.320706 +O -1.811984 -3.606278 -0.182263 +C -2.820989 -5.355796 1.154016 +C -4.014710 -5.909457 1.651785 +C -5.261174 -5.347401 1.330012 +S -6.767039 -6.046988 2.083717 +O -6.267576 -6.935519 3.131882 +O -7.415825 -6.727653 0.970085 +O -7.468961 -4.866841 2.588748 +C -5.353335 -4.223536 0.486254 +C -5.593689 -0.443567 -0.354023 +O -4.777772 -0.206882 0.719252 +C -6.677097 3.818186 1.481067 +C -6.127928 5.090883 1.697142 +S -6.982363 6.204256 2.861946 +O -7.510478 5.296791 3.886069 +O -8.011313 6.819448 2.021609 +O -5.947955 7.114760 3.341105 +C -4.975421 5.497733 1.011664 +C -4.372308 4.621991 0.087723 +C -3.219584 5.058551 -0.808700 +C -2.216031 6.125366 -0.381251 +C -1.108252 5.811717 0.437195 +O -1.082631 4.561311 0.987528 +C -0.062815 6.733417 0.681346 +C 1.115121 6.430611 1.597422 +C 2.329966 5.775821 0.954934 +C 3.419834 6.569912 0.544095 +C 4.549942 5.967510 -0.022024 +S 5.998837 6.975549 -0.477149 +O 7.114382 6.028976 -0.435908 +O 5.667172 7.451514 -1.817281 +O 6.047364 8.007113 0.556706 +C 4.595668 4.583440 -0.216425 +C 3.517046 3.761799 0.151129 +C 3.519970 2.304893 -0.286311 +C 4.370055 1.286889 0.462835 +C 4.446999 1.292445 1.867646 +C 5.072854 0.231100 2.538604 +S 5.255105 0.256013 4.349494 +O 4.493335 1.428055 4.769956 +O 6.704493 0.371372 4.518015 +O 4.685138 -1.027784 4.749092 +C 5.565326 -0.882765 1.842309 +C 5.516893 -0.919042 0.441177 +C 6.112758 -2.107012 -0.289537 +C 5.499109 -3.483451 -0.091729 +C 4.262583 -3.838773 -0.653860 +O 3.572561 -2.870328 -1.335475 +C 3.784771 -5.168035 -0.676054 +C 2.546471 -5.545505 -1.471961 +C 1.466143 -6.380635 -0.806451 +C 1.239675 -7.696499 -1.253890 +C 0.129510 -8.421236 -0.799133 +S -0.150662 -10.105810 -1.437335 +O -1.603647 -10.265652 -1.394194 +O 0.581697 -10.937554 -0.484113 +O 0.416694 -10.071391 -2.786334 +C -0.785382 -7.845170 0.092426 +C -0.566376 -6.545526 0.592902 +C -1.508667 -5.955370 1.629401 +C 0.572558 -5.843112 0.143246 +O 0.761195 -4.575835 0.628762 +C 4.600966 -6.170056 -0.116293 +C 5.843719 -5.835111 0.443222 +S 7.015965 -7.161858 0.895968 +O 6.789427 -8.180622 -0.129548 +O 6.609017 -7.534674 2.246022 +O 8.330829 -6.520298 0.804136 +C 6.282472 -4.503637 0.472417 +C 4.976281 0.204983 -0.232892 +O 4.992978 0.259995 -1.611163 +C 6.312249 0.532162 -2.126939 +C 6.524260 2.028144 -2.372470 +N 7.818462 2.342255 -2.999753 +C 2.419585 4.375166 0.785913 +O 1.390786 3.622620 1.289126 +C -0.145735 8.000773 0.071188 +C -1.246045 8.334616 -0.730972 +S -1.301994 9.985980 -1.498762 +O -2.695641 10.157382 -1.904287 +O -0.363135 9.868499 -2.609474 +O -0.875188 10.881694 -0.423490 +C -2.281543 7.416343 -0.947415 +H -4.358614 1.621331 -0.628546 +H -7.927263 2.000047 0.037220 +H -7.103639 1.173295 1.338643 +H -8.228197 0.991253 -1.980138 +H -6.146795 -2.641818 -2.913259 +H -3.333041 -1.832573 -0.808708 +H -3.949346 -2.924195 -2.015391 +H -1.007507 -3.982798 0.224332 +H -3.988598 -6.767896 2.317660 +H -6.336921 -3.827518 0.248295 +H -4.512784 -1.072691 1.087693 +H -7.581257 3.551103 2.026049 +H -4.575496 6.494151 1.186327 +H -3.673584 5.383007 -1.756247 +H -2.618981 4.179096 -1.082505 +H -0.150135 4.294931 1.110558 +H 0.775557 5.831886 2.452190 +H 1.436502 7.371056 2.065726 +H 3.405103 7.650516 0.666258 +H 5.474080 4.168624 -0.691536 +H 2.492649 1.919505 -0.277772 +H 3.788531 2.313712 -1.347325 +H 4.028927 2.110966 2.449355 +H 6.001707 -1.702965 2.412543 +H 7.178237 -2.139237 -0.024387 +H 6.117940 -1.944734 -1.372165 +H 2.982608 -2.428639 -0.692760 +H 2.047664 -4.645478 -1.851608 +H 2.898693 -6.061300 -2.378128 +H 1.898572 -8.153681 -1.987814 +H -1.655211 -8.420336 0.408250 +H -1.704417 -6.749721 2.366120 +H -0.988420 -5.186239 2.221065 +H 1.723655 -4.478622 0.769378 +H 4.309478 -7.219827 -0.164014 +H 7.272012 -4.287915 0.874690 +H 7.106585 0.152550 -1.475694 +H 6.390338 -0.008763 -3.077037 +H 5.709462 2.430777 -2.984442 +H 6.492304 2.542166 -1.411037 +H 7.848942 3.365059 -3.079651 +H 8.541294 2.130856 -2.310265 +H 1.720957 2.723816 1.465905 +H 0.643574 8.738758 0.211425 +H -3.113420 7.697546 -1.591412 diff --git a/structures_3d/MDSUKZSLOATHMH-IUCAKERBSA-N.pdb b/structures_3d/MDSUKZSLOATHMH-IUCAKERBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..264f00d3c6a1ec503a6888b75cd42eec6c2c83a2 --- /dev/null +++ b/structures_3d/MDSUKZSLOATHMH-IUCAKERBSA-N.pdb @@ -0,0 +1,53 @@ +HETATM 1 N1 UNL 1 1.987 1.245 2.231 1.00 0.00 N +HETATM 2 C1 UNL 1 1.322 0.781 0.997 1.00 0.00 C +HETATM 3 C2 UNL 1 2.109 -0.368 0.344 1.00 0.00 C +HETATM 4 C3 UNL 1 3.569 -0.040 -0.030 1.00 0.00 C +HETATM 5 C4 UNL 1 4.250 -1.289 -0.597 1.00 0.00 C +HETATM 6 C5 UNL 1 3.666 1.104 -1.040 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.115 0.312 1.336 1.00 0.00 C +HETATM 8 O1 UNL 1 -0.477 0.063 2.484 1.00 0.00 O +HETATM 9 N2 UNL 1 -0.954 0.215 0.245 1.00 0.00 N +HETATM 10 C7 UNL 1 -2.278 -0.412 0.377 1.00 0.00 C +HETATM 11 C8 UNL 1 -3.285 0.259 -0.587 1.00 0.00 C +HETATM 12 C9 UNL 1 -4.703 -0.301 -0.424 1.00 0.00 C +HETATM 13 C10 UNL 1 -3.335 1.778 -0.372 1.00 0.00 C +HETATM 14 C11 UNL 1 -2.135 -1.915 0.074 1.00 0.00 C +HETATM 15 O2 UNL 1 -2.960 -2.786 0.299 1.00 0.00 O +HETATM 16 O3 UNL 1 -0.993 -2.236 -0.581 1.00 0.00 O +HETATM 17 H1 UNL 1 1.392 1.960 2.657 1.00 0.00 H +HETATM 18 H2 UNL 1 1.946 0.477 2.908 1.00 0.00 H +HETATM 19 H3 UNL 1 1.238 1.631 0.312 1.00 0.00 H +HETATM 20 H4 UNL 1 2.102 -1.233 1.022 1.00 0.00 H +HETATM 21 H5 UNL 1 1.581 -0.701 -0.559 1.00 0.00 H +HETATM 22 H6 UNL 1 4.118 0.252 0.874 1.00 0.00 H +HETATM 23 H7 UNL 1 3.756 -1.630 -1.513 1.00 0.00 H +HETATM 24 H8 UNL 1 5.300 -1.086 -0.833 1.00 0.00 H +HETATM 25 H9 UNL 1 4.224 -2.109 0.128 1.00 0.00 H +HETATM 26 H10 UNL 1 3.083 0.888 -1.942 1.00 0.00 H +HETATM 27 H11 UNL 1 3.302 2.044 -0.615 1.00 0.00 H +HETATM 28 H12 UNL 1 4.706 1.267 -1.343 1.00 0.00 H +HETATM 29 H13 UNL 1 -0.508 0.095 -0.656 1.00 0.00 H +HETATM 30 H14 UNL 1 -2.613 -0.318 1.416 1.00 0.00 H +HETATM 31 H15 UNL 1 -2.968 0.077 -1.623 1.00 0.00 H +HETATM 32 H16 UNL 1 -5.414 0.250 -1.049 1.00 0.00 H +HETATM 33 H17 UNL 1 -5.041 -0.230 0.615 1.00 0.00 H +HETATM 34 H18 UNL 1 -4.759 -1.349 -0.733 1.00 0.00 H +HETATM 35 H19 UNL 1 -4.075 2.242 -1.034 1.00 0.00 H +HETATM 36 H20 UNL 1 -2.370 2.247 -0.591 1.00 0.00 H +HETATM 37 H21 UNL 1 -3.606 2.022 0.661 1.00 0.00 H +HETATM 38 H22 UNL 1 -1.064 -3.209 -0.691 1.00 0.00 H +CONECT 1 2 17 18 +CONECT 2 3 7 19 +CONECT 3 4 20 21 +CONECT 4 5 6 22 +CONECT 5 23 24 25 +CONECT 6 26 27 28 +CONECT 7 8 8 9 +CONECT 9 10 29 +CONECT 10 11 14 30 +CONECT 11 12 13 31 +CONECT 12 32 33 34 +CONECT 13 35 36 37 +CONECT 14 15 15 16 +CONECT 16 38 +END diff --git a/structures_3d/MDSUKZSLOATHMH-IUCAKERBSA-N.sdf b/structures_3d/MDSUKZSLOATHMH-IUCAKERBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..892b380a2e8f3e992bb8249a2e77592f5989c0b0 --- /dev/null +++ b/structures_3d/MDSUKZSLOATHMH-IUCAKERBSA-N.sdf @@ -0,0 +1,80 @@ + + RDKit 3D + + 38 37 0 0 0 0 0 0 0 0999 V2000 + 1.9867 1.2451 2.2314 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3222 0.7806 0.9974 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1088 -0.3680 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5691 -0.0396 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2497 -1.2886 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6663 1.1041 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1146 0.3120 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4768 0.0626 2.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9542 0.2155 0.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2779 -0.4117 0.3766 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2851 0.2589 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7029 -0.3015 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3349 1.7785 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1346 -1.9146 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9598 -2.7858 0.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9926 -2.2359 -0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3924 1.9603 2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9460 0.4767 2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2380 1.6307 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1018 -1.2333 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5812 -0.7008 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1182 0.2516 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7560 -1.6297 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2999 -1.0863 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2241 -2.1089 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0827 0.8882 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3024 2.0441 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7064 1.2675 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5085 0.0952 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6131 -0.3175 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9682 0.0772 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4141 0.2505 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0410 -0.2301 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7589 -1.3490 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0745 2.2416 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3700 2.2466 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6062 2.0224 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0638 -3.2086 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 10 14 1 0 + 14 15 2 0 + 14 16 1 0 + 1 17 1 0 + 1 18 1 0 + 2 19 1 6 + 3 20 1 0 + 3 21 1 0 + 4 22 1 0 + 5 23 1 0 + 5 24 1 0 + 5 25 1 0 + 6 26 1 0 + 6 27 1 0 + 6 28 1 0 + 9 29 1 0 + 10 30 1 1 + 11 31 1 0 + 12 32 1 0 + 12 33 1 0 + 12 34 1 0 + 13 35 1 0 + 13 36 1 0 + 13 37 1 0 + 16 38 1 0 +M END diff --git a/structures_3d/MDSUKZSLOATHMH-IUCAKERBSA-N.xyz b/structures_3d/MDSUKZSLOATHMH-IUCAKERBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4824c39c4c46f8eb1de71a4e68105e28ace15f49 --- /dev/null +++ b/structures_3d/MDSUKZSLOATHMH-IUCAKERBSA-N.xyz @@ -0,0 +1,40 @@ +38 + +N 1.986712 1.245074 2.231367 +C 1.322161 0.780590 0.997383 +C 2.108821 -0.368018 0.344376 +C 3.569074 -0.039551 -0.029840 +C 4.249723 -1.288632 -0.597068 +C 3.666308 1.104146 -1.040309 +C -0.114586 0.312030 1.336005 +O -0.476765 0.062596 2.484052 +N -0.954182 0.215479 0.245413 +C -2.277888 -0.411718 0.376595 +C -3.285140 0.258935 -0.587130 +C -4.702924 -0.301493 -0.424338 +C -3.334904 1.778451 -0.371849 +C -2.134588 -1.914628 0.074481 +O -2.959839 -2.785777 0.299208 +O -0.992625 -2.235850 -0.580667 +H 1.392427 1.960327 2.656587 +H 1.946003 0.476703 2.907523 +H 1.237964 1.630705 0.311665 +H 2.101770 -1.233257 1.022319 +H 1.581162 -0.700797 -0.558964 +H 4.118193 0.251625 0.873765 +H 3.755957 -1.629737 -1.513430 +H 5.299853 -1.086340 -0.833289 +H 4.224094 -2.108925 0.128074 +H 3.082712 0.888249 -1.941622 +H 3.302441 2.044130 -0.614813 +H 4.706397 1.267454 -1.342838 +H -0.508485 0.095179 -0.656431 +H -2.613116 -0.317531 1.415869 +H -2.968225 0.077247 -1.622846 +H -5.414149 0.250470 -1.048791 +H -5.040959 -0.230081 0.614960 +H -4.758927 -1.349003 -0.733016 +H -4.074505 2.241567 -1.034156 +H -2.369991 2.246613 -0.591015 +H -3.606213 2.022355 0.661028 +H -1.063759 -3.208590 -0.690721 diff --git a/structures_3d/MEANOSLIBWSCIT-UHFFFAOYSA-K.pdb b/structures_3d/MEANOSLIBWSCIT-UHFFFAOYSA-K.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e8c5d5a3b42da3ee917feb434d3c3a9de2d7a5b2 --- /dev/null +++ b/structures_3d/MEANOSLIBWSCIT-UHFFFAOYSA-K.pdb @@ -0,0 +1,7 @@ +HETATM 1 CL1 UNL 1 -0.989 1.725 -0.059 1.00 0.00 CL +HETATM 2 GD1 UNL 1 0.679 0.084 0.239 1.00 0.00 GD +HETATM 3 CL2 UNL 1 1.684 -0.263 -0.153 1.00 0.00 CL +HETATM 4 CL3 UNL 1 -1.373 -1.546 -0.027 1.00 0.00 CL +CONECT 1 2 +CONECT 2 3 4 +END diff --git a/structures_3d/MEANOSLIBWSCIT-UHFFFAOYSA-K.sdf b/structures_3d/MEANOSLIBWSCIT-UHFFFAOYSA-K.sdf new file mode 100644 index 0000000000000000000000000000000000000000..eebede258b80722cb0d985dda585668581aff070 --- /dev/null +++ b/structures_3d/MEANOSLIBWSCIT-UHFFFAOYSA-K.sdf @@ -0,0 +1,12 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.9892 1.7253 -0.0590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6791 0.0842 0.2385 Gd 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6835 -0.2630 -0.1527 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3734 -1.5465 -0.0268 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 +M END diff --git a/structures_3d/MEANOSLIBWSCIT-UHFFFAOYSA-K.xyz b/structures_3d/MEANOSLIBWSCIT-UHFFFAOYSA-K.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7ff6ee010b36670b98ddb18018c5eebdc38749bb --- /dev/null +++ b/structures_3d/MEANOSLIBWSCIT-UHFFFAOYSA-K.xyz @@ -0,0 +1,6 @@ +4 + +Cl -0.989230 1.725287 -0.058959 +Gd 0.679072 0.084174 0.238517 +Cl 1.683531 -0.262978 -0.152737 +Cl -1.373373 -1.546482 -0.026820 diff --git a/structures_3d/METQSPRSQINEEU-HXCATZOESA-N.pdb b/structures_3d/METQSPRSQINEEU-HXCATZOESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c7d24c2320611dc4ef15e3244c6482eea0355e35 --- /dev/null +++ b/structures_3d/METQSPRSQINEEU-HXCATZOESA-N.pdb @@ -0,0 +1,82 @@ +HETATM 1 C1 UNL 1 -3.057 1.616 -0.821 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.739 0.194 -0.297 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.568 -0.836 -1.097 1.00 0.00 C +HETATM 4 C4 UNL 1 -5.074 -0.636 -0.908 1.00 0.00 C +HETATM 5 C5 UNL 1 -5.475 -0.450 0.543 1.00 0.00 C +HETATM 6 O1 UNL 1 -6.653 -0.483 0.895 1.00 0.00 O +HETATM 7 C6 UNL 1 -4.423 -0.238 1.564 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.161 0.039 1.203 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.014 -0.040 2.122 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.376 0.766 3.172 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.133 1.176 1.755 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.331 0.785 0.546 1.00 0.00 C +HETATM 13 C12 UNL 1 -1.188 -0.120 -0.396 1.00 0.00 C +HETATM 14 C13 UNL 1 -0.549 -0.115 -1.791 1.00 0.00 C +HETATM 15 C14 UNL 1 0.992 0.012 -1.745 1.00 0.00 C +HETATM 16 C15 UNL 1 1.668 -0.552 -0.458 1.00 0.00 C +HETATM 17 C16 UNL 1 1.053 0.166 0.820 1.00 0.00 C +HETATM 18 C17 UNL 1 2.035 1.271 1.165 1.00 0.00 C +HETATM 19 C18 UNL 1 3.295 1.004 1.937 1.00 0.00 C +HETATM 20 C19 UNL 1 3.311 1.047 0.427 1.00 0.00 C +HETATM 21 C20 UNL 1 3.215 -0.226 -0.387 1.00 0.00 C +HETATM 22 C21 UNL 1 3.941 -0.144 -1.719 1.00 0.00 C +HETATM 23 C22 UNL 1 5.380 -0.402 -1.331 1.00 0.00 C +HETATM 24 C23 UNL 1 5.215 -1.326 -0.165 1.00 0.00 C +HETATM 25 O2 UNL 1 6.088 -2.035 0.307 1.00 0.00 O +HETATM 26 O3 UNL 1 3.940 -1.251 0.315 1.00 0.00 O +HETATM 27 C24 UNL 1 1.469 -2.084 -0.403 1.00 0.00 C +HETATM 28 H1 UNL 1 -3.004 1.650 -1.915 1.00 0.00 H +HETATM 29 H2 UNL 1 -2.366 2.375 -0.448 1.00 0.00 H +HETATM 30 H3 UNL 1 -4.062 1.944 -0.534 1.00 0.00 H +HETATM 31 H4 UNL 1 -3.304 -1.853 -0.775 1.00 0.00 H +HETATM 32 H5 UNL 1 -3.333 -0.780 -2.167 1.00 0.00 H +HETATM 33 H6 UNL 1 -5.600 -1.514 -1.298 1.00 0.00 H +HETATM 34 H7 UNL 1 -5.419 0.240 -1.468 1.00 0.00 H +HETATM 35 H8 UNL 1 -4.715 -0.396 2.596 1.00 0.00 H +HETATM 36 H9 UNL 1 -1.602 -1.052 2.129 1.00 0.00 H +HETATM 37 H10 UNL 1 -0.542 0.343 3.721 1.00 0.00 H +HETATM 38 H11 UNL 1 -2.015 1.391 3.788 1.00 0.00 H +HETATM 39 H12 UNL 1 -1.583 2.153 1.571 1.00 0.00 H +HETATM 40 H13 UNL 1 -0.170 1.728 0.002 1.00 0.00 H +HETATM 41 H14 UNL 1 -1.095 -1.150 -0.030 1.00 0.00 H +HETATM 42 H15 UNL 1 -0.941 0.703 -2.405 1.00 0.00 H +HETATM 43 H16 UNL 1 -0.819 -1.043 -2.310 1.00 0.00 H +HETATM 44 H17 UNL 1 1.395 -0.475 -2.641 1.00 0.00 H +HETATM 45 H18 UNL 1 1.248 1.076 -1.843 1.00 0.00 H +HETATM 46 H19 UNL 1 0.999 -0.537 1.660 1.00 0.00 H +HETATM 47 H20 UNL 1 1.623 2.270 1.217 1.00 0.00 H +HETATM 48 H21 UNL 1 3.396 0.052 2.447 1.00 0.00 H +HETATM 49 H22 UNL 1 3.749 1.831 2.471 1.00 0.00 H +HETATM 50 H23 UNL 1 3.765 1.891 -0.073 1.00 0.00 H +HETATM 51 H24 UNL 1 3.814 0.808 -2.244 1.00 0.00 H +HETATM 52 H25 UNL 1 3.619 -0.951 -2.388 1.00 0.00 H +HETATM 53 H26 UNL 1 5.888 0.508 -1.002 1.00 0.00 H +HETATM 54 H27 UNL 1 5.933 -0.883 -2.141 1.00 0.00 H +HETATM 55 H28 UNL 1 2.057 -2.577 -1.186 1.00 0.00 H +HETATM 56 H29 UNL 1 0.435 -2.396 -0.553 1.00 0.00 H +HETATM 57 H30 UNL 1 1.786 -2.496 0.562 1.00 0.00 H +CONECT 1 2 28 29 30 +CONECT 2 3 8 13 +CONECT 3 4 31 32 +CONECT 4 5 33 34 +CONECT 5 6 6 7 +CONECT 7 8 8 35 +CONECT 8 9 +CONECT 9 10 11 36 +CONECT 10 11 37 38 +CONECT 11 12 39 +CONECT 12 13 17 40 +CONECT 13 14 41 +CONECT 14 15 42 43 +CONECT 15 16 44 45 +CONECT 16 17 21 27 +CONECT 17 18 46 +CONECT 18 19 20 47 +CONECT 19 20 48 49 +CONECT 20 21 50 +CONECT 21 22 26 +CONECT 22 23 51 52 +CONECT 23 24 53 54 +CONECT 24 25 25 26 +CONECT 27 55 56 57 +END diff --git a/structures_3d/METQSPRSQINEEU-HXCATZOESA-N.sdf b/structures_3d/METQSPRSQINEEU-HXCATZOESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0c412e87c6c874a3fd8912122b5a75c2a3883c0b --- /dev/null +++ b/structures_3d/METQSPRSQINEEU-HXCATZOESA-N.sdf @@ -0,0 +1,125 @@ + + RDKit 3D + + 57 63 0 0 0 0 0 0 0 0999 V2000 + -3.0568 1.6156 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7391 0.1941 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5677 -0.8358 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0736 -0.6355 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4753 -0.4501 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6531 -0.4829 0.8947 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4234 -0.2376 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1609 0.0389 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0142 -0.0404 2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3760 0.7664 3.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1333 1.1757 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3312 0.7846 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1877 -0.1197 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5488 -0.1154 -1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9924 0.0123 -1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6677 -0.5516 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0527 0.1658 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0350 1.2710 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2950 1.0038 1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3109 1.0469 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2145 -0.2256 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9414 -0.1436 -1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3795 -0.4020 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2145 -1.3261 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0879 -2.0346 0.3072 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9396 -1.2513 0.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4693 -2.0845 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0041 1.6504 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3658 2.3750 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0618 1.9443 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3035 -1.8525 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3325 -0.7801 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5998 -1.5139 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4189 0.2402 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7151 -0.3957 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6022 -1.0515 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5415 0.3430 3.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0148 1.3908 3.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5826 2.1526 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1701 1.7283 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0948 -1.1502 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9406 0.7026 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8188 -1.0433 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3948 -0.4752 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2477 1.0762 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9995 -0.5374 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6232 2.2704 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3959 0.0523 2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7494 1.8311 2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7652 1.8910 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8145 0.8081 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6190 -0.9510 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8882 0.5084 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9326 -0.8833 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0571 -2.5768 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4347 -2.3964 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7859 -2.4958 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 26 1 0 + 16 27 1 0 + 8 2 1 0 + 13 2 1 0 + 11 9 1 0 + 17 12 1 0 + 21 16 1 0 + 20 18 1 0 + 26 21 1 0 + 1 28 1 0 + 1 29 1 0 + 1 30 1 0 + 3 31 1 0 + 3 32 1 0 + 4 33 1 0 + 4 34 1 0 + 7 35 1 0 + 9 36 1 0 + 10 37 1 0 + 10 38 1 0 + 11 39 1 0 + 12 40 1 0 + 13 41 1 0 + 14 42 1 0 + 14 43 1 0 + 15 44 1 0 + 15 45 1 0 + 17 46 1 0 + 18 47 1 0 + 19 48 1 0 + 19 49 1 0 + 20 50 1 0 + 22 51 1 0 + 22 52 1 0 + 23 53 1 0 + 23 54 1 0 + 27 55 1 0 + 27 56 1 0 + 27 57 1 0 +M END diff --git a/structures_3d/METQSPRSQINEEU-HXCATZOESA-N.xyz b/structures_3d/METQSPRSQINEEU-HXCATZOESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f4f5edfb1a7b7f0415ddf97b89c334d01db32b62 --- /dev/null +++ b/structures_3d/METQSPRSQINEEU-HXCATZOESA-N.xyz @@ -0,0 +1,59 @@ +57 + +C -3.056823 1.615606 -0.820620 +C -2.739067 0.194119 -0.296520 +C -3.567702 -0.835789 -1.097399 +C -5.073611 -0.635537 -0.907809 +C -5.475322 -0.450085 0.542863 +O -6.653083 -0.482887 0.894658 +C -4.423397 -0.237577 1.564475 +C -3.160856 0.038872 1.202909 +C -2.014193 -0.040409 2.122348 +C -1.376035 0.766383 3.172112 +C -1.133264 1.175706 1.755259 +C -0.331234 0.784594 0.545736 +C -1.187705 -0.119661 -0.395977 +C -0.548809 -0.115404 -1.790900 +C 0.992383 0.012266 -1.745188 +C 1.667683 -0.551605 -0.458170 +C 1.052722 0.165828 0.820092 +C 2.034976 1.270976 1.165228 +C 3.294974 1.003758 1.936685 +C 3.310890 1.046912 0.426625 +C 3.214501 -0.225579 -0.387438 +C 3.941358 -0.143631 -1.719301 +C 5.379528 -0.402047 -1.330964 +C 5.214517 -1.326063 -0.165009 +O 6.087878 -2.034581 0.307197 +O 3.939648 -1.251309 0.314919 +C 1.469332 -2.084466 -0.402650 +H -3.004094 1.650391 -1.914521 +H -2.365760 2.375008 -0.447805 +H -4.061827 1.944261 -0.533886 +H -3.303501 -1.852542 -0.774972 +H -3.332528 -0.780097 -2.167050 +H -5.599846 -1.513935 -1.297866 +H -5.418895 0.240224 -1.467664 +H -4.715097 -0.395654 2.595872 +H -1.602201 -1.051510 2.128833 +H -0.541526 0.343001 3.721209 +H -2.014756 1.390797 3.788053 +H -1.582643 2.152577 1.571389 +H -0.170072 1.728335 0.001981 +H -1.094771 -1.150222 -0.029689 +H -0.940630 0.702645 -2.404756 +H -0.818772 -1.043296 -2.309924 +H 1.394785 -0.475202 -2.641075 +H 1.247701 1.076206 -1.842631 +H 0.999465 -0.537379 1.660343 +H 1.623159 2.270376 1.217264 +H 3.395940 0.052297 2.447388 +H 3.749382 1.831143 2.470828 +H 3.765249 1.890970 -0.073322 +H 3.814471 0.808128 -2.243667 +H 3.619002 -0.951044 -2.388211 +H 5.888189 0.508370 -1.002141 +H 5.932592 -0.883272 -2.140725 +H 2.057068 -2.576773 -1.186105 +H 0.434730 -2.396413 -0.552530 +H 1.785900 -2.495781 0.562224 diff --git a/structures_3d/MFEDKMBNKNOUPA-GOZTYBTRSA-N.pdb b/structures_3d/MFEDKMBNKNOUPA-GOZTYBTRSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..648ebb9c6998b3ad7eca3e196c5c9397ccce18fe --- /dev/null +++ b/structures_3d/MFEDKMBNKNOUPA-GOZTYBTRSA-N.pdb @@ -0,0 +1,45 @@ +HETATM 1 C1 UNL 1 0.599 1.087 1.760 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.246 0.780 0.543 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.102 1.781 -0.625 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.844 1.080 -1.784 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.360 -0.234 -1.122 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.166 -0.614 -0.147 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.482 -1.796 0.797 1.00 0.00 C +HETATM 8 C8 UNL 1 1.074 -1.028 -0.997 1.00 0.00 C +HETATM 9 S1 UNL 1 2.735 -0.824 -0.369 1.00 0.00 S +HETATM 10 O1 UNL 1 3.596 -1.804 -0.991 1.00 0.00 O +HETATM 11 O2 UNL 1 3.086 0.577 -0.350 1.00 0.00 O +HETATM 12 O3 UNL 1 2.542 -1.267 1.166 1.00 0.00 O +HETATM 13 C9 UNL 1 -2.544 0.221 -0.245 1.00 0.00 C +HETATM 14 C10 UNL 1 -1.759 0.831 0.888 1.00 0.00 C +HETATM 15 O4 UNL 1 -2.237 1.325 1.899 1.00 0.00 O +HETATM 16 BR1 UNL 1 -3.705 -1.192 0.333 1.00 0.00 BR +HETATM 17 H1 UNL 1 0.273 2.019 2.236 1.00 0.00 H +HETATM 18 H2 UNL 1 0.514 0.298 2.515 1.00 0.00 H +HETATM 19 H3 UNL 1 1.653 1.220 1.520 1.00 0.00 H +HETATM 20 H4 UNL 1 -0.562 2.750 -0.399 1.00 0.00 H +HETATM 21 H5 UNL 1 0.942 1.960 -0.896 1.00 0.00 H +HETATM 22 H6 UNL 1 -1.657 1.703 -2.174 1.00 0.00 H +HETATM 23 H7 UNL 1 -0.173 0.892 -2.626 1.00 0.00 H +HETATM 24 H8 UNL 1 -1.615 -1.004 -1.855 1.00 0.00 H +HETATM 25 H9 UNL 1 -0.916 -2.632 0.236 1.00 0.00 H +HETATM 26 H10 UNL 1 -1.160 -1.538 1.614 1.00 0.00 H +HETATM 27 H11 UNL 1 0.412 -2.183 1.290 1.00 0.00 H +HETATM 28 H12 UNL 1 0.988 -2.096 -1.243 1.00 0.00 H +HETATM 29 H13 UNL 1 1.112 -0.528 -1.968 1.00 0.00 H +HETATM 30 H14 UNL 1 3.175 -0.758 1.717 1.00 0.00 H +HETATM 31 H15 UNL 1 -3.172 0.975 -0.727 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 6 14 +CONECT 3 4 20 21 +CONECT 4 5 22 23 +CONECT 5 6 13 24 +CONECT 6 7 8 +CONECT 7 25 26 27 +CONECT 8 9 28 29 +CONECT 9 10 10 11 11 +CONECT 9 12 +CONECT 12 30 +CONECT 13 14 16 31 +CONECT 14 15 15 +END diff --git a/structures_3d/MFEDKMBNKNOUPA-GOZTYBTRSA-N.sdf b/structures_3d/MFEDKMBNKNOUPA-GOZTYBTRSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..01dcdcf17fc486aedfae4569b2b9b683cfa00282 --- /dev/null +++ b/structures_3d/MFEDKMBNKNOUPA-GOZTYBTRSA-N.sdf @@ -0,0 +1,68 @@ + + RDKit 3D + + 31 32 0 0 0 0 0 0 0 0999 V2000 + 0.5987 1.0869 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2463 0.7802 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1020 1.7809 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8442 1.0804 -1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3600 -0.2336 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1661 -0.6140 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4819 -1.7964 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0742 -1.0285 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7353 -0.8239 -0.3688 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5957 -1.8038 -0.9906 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0857 0.5768 -0.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5416 -1.2667 1.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5438 0.2210 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7585 0.8312 0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2371 1.3246 1.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7048 -1.1922 0.3332 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2727 2.0192 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5138 0.2982 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6526 1.2202 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5619 2.7499 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9424 1.9597 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6570 1.7028 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1728 0.8918 -2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6153 -1.0044 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9155 -2.6315 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1601 -1.5382 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4119 -2.1834 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9880 -2.0958 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1120 -0.5285 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1748 -0.7577 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1720 0.9746 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 5 13 1 0 + 13 14 1 0 + 14 15 2 0 + 13 16 1 0 + 6 2 1 0 + 14 2 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 3 20 1 0 + 3 21 1 0 + 4 22 1 0 + 4 23 1 0 + 5 24 1 0 + 7 25 1 0 + 7 26 1 0 + 7 27 1 0 + 8 28 1 0 + 8 29 1 0 + 12 30 1 0 + 13 31 1 0 +M END diff --git a/structures_3d/MFEDKMBNKNOUPA-GOZTYBTRSA-N.xyz b/structures_3d/MFEDKMBNKNOUPA-GOZTYBTRSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..95d743786910e8d3e85a49b9197d7d3954a49048 --- /dev/null +++ b/structures_3d/MFEDKMBNKNOUPA-GOZTYBTRSA-N.xyz @@ -0,0 +1,33 @@ +31 + +C 0.598675 1.086914 1.760315 +C -0.246328 0.780179 0.543281 +C -0.101979 1.780934 -0.625446 +C -0.844164 1.080378 -1.783609 +C -1.360000 -0.233645 -1.122215 +C -0.166066 -0.613991 -0.146697 +C -0.481885 -1.796351 0.797467 +C 1.074233 -1.028464 -0.997151 +S 2.735348 -0.823945 -0.368777 +O 3.595746 -1.803830 -0.990621 +O 3.085706 0.576825 -0.350126 +O 2.541575 -1.266681 1.166096 +C -2.543764 0.221009 -0.244655 +C -1.758524 0.831157 0.888321 +O -2.237110 1.324627 1.899241 +Br -3.704838 -1.192177 0.333158 +H 0.272703 2.019239 2.236394 +H 0.513762 0.298206 2.514876 +H 1.652565 1.220231 1.519534 +H -0.561899 2.749860 -0.399325 +H 0.942443 1.959660 -0.895699 +H -1.657013 1.702795 -2.174239 +H -0.172828 0.891836 -2.626020 +H -1.615322 -1.004378 -1.854751 +H -0.915548 -2.631531 0.236128 +H -1.160135 -1.538152 1.614243 +H 0.411899 -2.183423 1.290239 +H 0.988009 -2.095801 -1.242635 +H 1.111962 -0.528464 -1.967580 +H 3.174816 -0.757655 1.717240 +H -3.172041 0.974639 -0.726986 diff --git a/structures_3d/MFSHCRATZVTWLY-UHFFFAOYSA-N.pdb b/structures_3d/MFSHCRATZVTWLY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8e7f807629cfdd67319068d6a91a38d5f4e75950 --- /dev/null +++ b/structures_3d/MFSHCRATZVTWLY-UHFFFAOYSA-N.pdb @@ -0,0 +1,66 @@ +HETATM 1 O1 UNL 1 -7.791 -1.107 1.261 1.00 0.00 O1- +HETATM 2 C1 UNL 1 -7.197 -0.062 0.866 1.00 0.00 C +HETATM 3 O2 UNL 1 -7.553 1.143 1.016 1.00 0.00 O +HETATM 4 C2 UNL 1 -5.894 -0.279 0.139 1.00 0.00 C +HETATM 5 C3 UNL 1 -5.377 -1.564 -0.032 1.00 0.00 C +HETATM 6 C4 UNL 1 -4.162 -1.734 -0.669 1.00 0.00 C +HETATM 7 N1 UNL 1 -3.467 -0.667 -1.126 1.00 0.00 N1+ +HETATM 8 C5 UNL 1 -3.968 0.585 -1.003 1.00 0.00 C +HETATM 9 C6 UNL 1 -5.176 0.804 -0.369 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.147 -0.862 -1.762 1.00 0.00 C +HETATM 11 C8 UNL 1 -1.038 -0.280 -0.913 1.00 0.00 C +HETATM 12 C9 UNL 1 -0.858 -0.682 0.419 1.00 0.00 C +HETATM 13 C10 UNL 1 0.166 -0.134 1.199 1.00 0.00 C +HETATM 14 C11 UNL 1 1.039 0.823 0.663 1.00 0.00 C +HETATM 15 C12 UNL 1 0.865 1.218 -0.672 1.00 0.00 C +HETATM 16 C13 UNL 1 -0.158 0.670 -1.453 1.00 0.00 C +HETATM 17 C14 UNL 1 2.160 1.395 1.501 1.00 0.00 C +HETATM 18 N2 UNL 1 3.469 0.891 1.036 1.00 0.00 N1+ +HETATM 19 C15 UNL 1 3.851 -0.369 1.358 1.00 0.00 C +HETATM 20 C16 UNL 1 5.053 -0.880 0.904 1.00 0.00 C +HETATM 21 C17 UNL 1 5.883 -0.087 0.107 1.00 0.00 C +HETATM 22 C18 UNL 1 5.481 1.217 -0.192 1.00 0.00 C +HETATM 23 C19 UNL 1 4.272 1.686 0.288 1.00 0.00 C +HETATM 24 C20 UNL 1 7.185 -0.631 -0.427 1.00 0.00 C +HETATM 25 O3 UNL 1 7.477 -1.810 -0.076 1.00 0.00 O +HETATM 26 O4 UNL 1 7.843 0.145 -1.178 1.00 0.00 O1- +HETATM 27 H1 UNL 1 -5.931 -2.422 0.351 1.00 0.00 H +HETATM 28 H2 UNL 1 -3.733 -2.722 -0.804 1.00 0.00 H +HETATM 29 H3 UNL 1 -3.383 1.409 -1.401 1.00 0.00 H +HETATM 30 H4 UNL 1 -5.568 1.814 -0.251 1.00 0.00 H +HETATM 31 H5 UNL 1 -2.205 -0.382 -2.746 1.00 0.00 H +HETATM 32 H6 UNL 1 -1.972 -1.931 -1.921 1.00 0.00 H +HETATM 33 H7 UNL 1 -1.516 -1.422 0.877 1.00 0.00 H +HETATM 34 H8 UNL 1 0.266 -0.471 2.232 1.00 0.00 H +HETATM 35 H9 UNL 1 1.526 1.954 -1.130 1.00 0.00 H +HETATM 36 H10 UNL 1 -0.254 1.000 -2.489 1.00 0.00 H +HETATM 37 H11 UNL 1 2.063 1.121 2.558 1.00 0.00 H +HETATM 38 H12 UNL 1 2.156 2.489 1.449 1.00 0.00 H +HETATM 39 H13 UNL 1 3.181 -0.965 1.972 1.00 0.00 H +HETATM 40 H14 UNL 1 5.356 -1.898 1.155 1.00 0.00 H +HETATM 41 H15 UNL 1 6.122 1.852 -0.805 1.00 0.00 H +HETATM 42 H16 UNL 1 3.934 2.694 0.066 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 5 9 +CONECT 5 6 27 +CONECT 6 7 7 28 +CONECT 7 8 10 +CONECT 8 9 9 29 +CONECT 9 30 +CONECT 10 11 31 32 +CONECT 11 12 16 16 +CONECT 12 13 13 33 +CONECT 13 14 34 +CONECT 14 15 15 17 +CONECT 15 16 35 +CONECT 16 36 +CONECT 17 18 37 38 +CONECT 18 19 19 23 +CONECT 19 20 39 +CONECT 20 21 21 40 +CONECT 21 22 24 +CONECT 22 23 23 41 +CONECT 23 42 +CONECT 24 25 25 26 +END diff --git a/structures_3d/MFSHCRATZVTWLY-UHFFFAOYSA-N.sdf b/structures_3d/MFSHCRATZVTWLY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..084b5aaf0540733e25308dabd53bb96857d5b819 --- /dev/null +++ b/structures_3d/MFSHCRATZVTWLY-UHFFFAOYSA-N.sdf @@ -0,0 +1,92 @@ + + RDKit 3D + + 42 44 0 0 0 0 0 0 0 0999 V2000 + -7.7906 -1.1072 1.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1969 -0.0623 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5527 1.1426 1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8940 -0.2788 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3771 -1.5640 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1617 -1.7341 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4667 -0.6667 -1.1256 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9678 0.5855 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1757 0.8043 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1474 -0.8620 -1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0379 -0.2800 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8581 -0.6821 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1655 -0.1341 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0392 0.8225 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8652 1.2180 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1581 0.6703 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1603 1.3947 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4686 0.8910 1.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8506 -0.3687 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0525 -0.8799 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8833 -0.0872 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4812 1.2168 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2716 1.6858 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1850 -0.6312 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4771 -1.8101 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8435 0.1449 -1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9307 -2.4220 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7330 -2.7220 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3831 1.4088 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5683 1.8140 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2049 -0.3824 -2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9723 -1.9315 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5157 -1.4225 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2663 -0.4708 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5258 1.9540 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2541 1.0001 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0626 1.1212 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1558 2.4892 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1810 -0.9653 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3556 -1.8975 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1224 1.8523 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9338 2.6942 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 7 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 21 24 1 0 + 24 25 2 0 + 24 26 1 0 + 9 4 1 0 + 16 11 2 0 + 23 18 1 0 + 5 27 1 0 + 6 28 1 0 + 8 29 1 0 + 9 30 1 0 + 10 31 1 0 + 10 32 1 0 + 12 33 1 0 + 13 34 1 0 + 15 35 1 0 + 16 36 1 0 + 17 37 1 0 + 17 38 1 0 + 19 39 1 0 + 20 40 1 0 + 22 41 1 0 + 23 42 1 0 +M CHG 4 1 -1 7 1 18 1 26 -1 +M END diff --git a/structures_3d/MFSHCRATZVTWLY-UHFFFAOYSA-N.xyz b/structures_3d/MFSHCRATZVTWLY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2bac92dec3351953a4e5a9ef78bb4b809661cafa --- /dev/null +++ b/structures_3d/MFSHCRATZVTWLY-UHFFFAOYSA-N.xyz @@ -0,0 +1,44 @@ +42 + +O -7.790628 -1.107203 1.260989 +C -7.196885 -0.062252 0.866113 +O -7.552724 1.142646 1.015580 +C -5.894009 -0.278772 0.138961 +C -5.377089 -1.564039 -0.031599 +C -4.161739 -1.734118 -0.669301 +N -3.466688 -0.666681 -1.125648 +C -3.967769 0.585480 -1.002893 +C -5.175681 0.804288 -0.368613 +C -2.147369 -0.862033 -1.761998 +C -1.037896 -0.279955 -0.913369 +C -0.858105 -0.682089 0.419432 +C 0.165510 -0.134056 1.199463 +C 1.039180 0.822539 0.663197 +C 0.865159 1.218036 -0.672236 +C -0.158065 0.670323 -1.452715 +C 2.160304 1.394663 1.501039 +N 3.468571 0.891003 1.036061 +C 3.850648 -0.368746 1.357968 +C 5.052500 -0.879918 0.903605 +C 5.883319 -0.087174 0.106933 +C 5.481165 1.216800 -0.191512 +C 4.271649 1.685767 0.288409 +C 7.184987 -0.631162 -0.427037 +O 7.477105 -1.810095 -0.076221 +O 7.843452 0.144865 -1.177583 +H -5.930743 -2.421967 0.350686 +H -3.732967 -2.721981 -0.803726 +H -3.383072 1.408794 -1.400688 +H -5.568315 1.814007 -0.250643 +H -2.204877 -0.382363 -2.746465 +H -1.972254 -1.931457 -1.921383 +H -1.515709 -1.422461 0.877002 +H 0.266327 -0.470826 2.232449 +H 1.525755 1.954034 -1.130390 +H -0.254126 1.000070 -2.488727 +H 2.062585 1.121192 2.558425 +H 2.155804 2.489211 1.449000 +H 3.180955 -0.965293 1.971905 +H 5.355556 -1.897504 1.154594 +H 6.122362 1.852283 -0.805135 +H 3.933819 2.694196 0.066072 diff --git a/structures_3d/MHCFAGZWMAWTNR-UHFFFAOYSA-M.pdb b/structures_3d/MHCFAGZWMAWTNR-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..886c5196e279d246027ac11201456be9feae7fd1 --- /dev/null +++ b/structures_3d/MHCFAGZWMAWTNR-UHFFFAOYSA-M.pdb @@ -0,0 +1,9 @@ +HETATM 1 LI1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 LI1+ +HETATM 2 O1 UNL 1 -2.009 -0.431 0.069 1.00 0.00 O1- +HETATM 3 CL1 UNL 1 -1.061 0.122 1.017 1.00 0.00 CL3+ +HETATM 4 O2 UNL 1 -1.722 1.121 1.835 1.00 0.00 O1- +HETATM 5 O3 UNL 1 -0.551 -0.937 1.865 1.00 0.00 O1- +HETATM 6 O4 UNL 1 0.038 0.737 0.297 1.00 0.00 O1- +CONECT 2 3 +CONECT 3 4 5 6 +END diff --git a/structures_3d/MHCFAGZWMAWTNR-UHFFFAOYSA-M.sdf b/structures_3d/MHCFAGZWMAWTNR-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..49c89a0daaeda69df55c8542052fbbe2328c1fed --- /dev/null +++ b/structures_3d/MHCFAGZWMAWTNR-UHFFFAOYSA-M.sdf @@ -0,0 +1,16 @@ + + RDKit 3D + + 6 4 0 0 0 0 0 0 0 0999 V2000 + -4.9906 0.7136 -2.4319 Li 0 0 0 0 0 15 0 0 0 0 0 0 + -2.0094 -0.4308 0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0612 0.1224 1.0166 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7218 1.1207 1.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5511 -0.9373 1.8647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0377 0.7370 0.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 3 6 1 0 +M CHG 6 1 1 2 -1 3 3 4 -1 5 -1 6 -1 +M END diff --git a/structures_3d/MHCFAGZWMAWTNR-UHFFFAOYSA-M.xyz b/structures_3d/MHCFAGZWMAWTNR-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a619afe1db220efcf78add43c8e591255c6ba2bc --- /dev/null +++ b/structures_3d/MHCFAGZWMAWTNR-UHFFFAOYSA-M.xyz @@ -0,0 +1,8 @@ +6 + +Li -4.990559 0.713629 -2.431906 +O -2.009430 -0.430794 0.069319 +Cl -1.061173 0.122413 1.016565 +O -1.721829 1.120690 1.834782 +O -0.551147 -0.937289 1.864743 +O 0.037714 0.737046 0.297414 diff --git a/structures_3d/MIAZEQZXAFTCCG-UBHSHLNASA-N.pdb b/structures_3d/MIAZEQZXAFTCCG-UBHSHLNASA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..de6b017b44cd84d3a924c6e3cf10107cdc757a17 --- /dev/null +++ b/structures_3d/MIAZEQZXAFTCCG-UBHSHLNASA-N.pdb @@ -0,0 +1,73 @@ +HETATM 1 C1 UNL 1 -0.807 0.387 -4.269 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.272 -0.326 -3.008 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.727 -1.756 -2.985 1.00 0.00 C +HETATM 4 O1 UNL 1 0.191 -2.173 -2.290 1.00 0.00 O +HETATM 5 O2 UNL 1 -1.348 -2.571 -3.861 1.00 0.00 O +HETATM 6 N1 UNL 1 -0.793 0.380 -1.822 1.00 0.00 N +HETATM 7 C4 UNL 1 -1.444 0.218 -0.609 1.00 0.00 C +HETATM 8 O3 UNL 1 -2.505 -0.390 -0.501 1.00 0.00 O +HETATM 9 C5 UNL 1 -0.641 0.777 0.578 1.00 0.00 C +HETATM 10 C6 UNL 1 -1.467 0.864 1.869 1.00 0.00 C +HETATM 11 C7 UNL 1 -2.362 2.081 1.895 1.00 0.00 C +HETATM 12 C8 UNL 1 -3.711 1.986 1.531 1.00 0.00 C +HETATM 13 C9 UNL 1 -4.526 3.118 1.542 1.00 0.00 C +HETATM 14 C10 UNL 1 -4.002 4.354 1.914 1.00 0.00 C +HETATM 15 C11 UNL 1 -2.660 4.460 2.274 1.00 0.00 C +HETATM 16 C12 UNL 1 -1.842 3.330 2.263 1.00 0.00 C +HETATM 17 N2 UNL 1 0.505 -0.127 0.740 1.00 0.00 N +HETATM 18 C13 UNL 1 1.690 0.309 1.287 1.00 0.00 C +HETATM 19 O4 UNL 1 1.888 1.487 1.580 1.00 0.00 O +HETATM 20 C14 UNL 1 2.749 -0.797 1.500 1.00 0.00 C +HETATM 21 C15 UNL 1 3.266 -1.306 0.147 1.00 0.00 C +HETATM 22 C16 UNL 1 4.184 -2.527 0.234 1.00 0.00 C +HETATM 23 S1 UNL 1 3.381 -4.043 0.866 1.00 0.00 S +HETATM 24 C17 UNL 1 2.178 -4.331 -0.453 1.00 0.00 C +HETATM 25 N3 UNL 1 3.859 -0.259 2.314 1.00 0.00 N +HETATM 26 H1 UNL 1 0.287 0.393 -4.341 1.00 0.00 H +HETATM 27 H2 UNL 1 -1.195 -0.107 -5.166 1.00 0.00 H +HETATM 28 H3 UNL 1 -1.148 1.428 -4.277 1.00 0.00 H +HETATM 29 H4 UNL 1 -2.366 -0.371 -2.972 1.00 0.00 H +HETATM 30 H5 UNL 1 -0.926 -3.446 -3.735 1.00 0.00 H +HETATM 31 H6 UNL 1 0.208 0.532 -1.752 1.00 0.00 H +HETATM 32 H7 UNL 1 -0.260 1.768 0.300 1.00 0.00 H +HETATM 33 H8 UNL 1 -2.064 -0.044 2.021 1.00 0.00 H +HETATM 34 H9 UNL 1 -0.801 0.917 2.741 1.00 0.00 H +HETATM 35 H10 UNL 1 -4.135 1.029 1.231 1.00 0.00 H +HETATM 36 H11 UNL 1 -5.572 3.034 1.258 1.00 0.00 H +HETATM 37 H12 UNL 1 -4.639 5.235 1.924 1.00 0.00 H +HETATM 38 H13 UNL 1 -2.249 5.424 2.563 1.00 0.00 H +HETATM 39 H14 UNL 1 -0.795 3.428 2.545 1.00 0.00 H +HETATM 40 H15 UNL 1 0.338 -1.124 0.647 1.00 0.00 H +HETATM 41 H16 UNL 1 2.267 -1.600 2.066 1.00 0.00 H +HETATM 42 H17 UNL 1 2.430 -1.522 -0.528 1.00 0.00 H +HETATM 43 H18 UNL 1 3.821 -0.497 -0.348 1.00 0.00 H +HETATM 44 H19 UNL 1 4.589 -2.752 -0.759 1.00 0.00 H +HETATM 45 H20 UNL 1 5.042 -2.312 0.880 1.00 0.00 H +HETATM 46 H21 UNL 1 1.347 -3.629 -0.363 1.00 0.00 H +HETATM 47 H22 UNL 1 1.778 -5.344 -0.355 1.00 0.00 H +HETATM 48 H23 UNL 1 2.645 -4.238 -1.436 1.00 0.00 H +HETATM 49 H24 UNL 1 3.473 0.022 3.218 1.00 0.00 H +HETATM 50 H25 UNL 1 4.143 0.634 1.899 1.00 0.00 H +CONECT 1 2 26 27 28 +CONECT 2 3 6 29 +CONECT 3 4 4 5 +CONECT 5 30 +CONECT 6 7 31 +CONECT 7 8 8 9 +CONECT 9 10 17 32 +CONECT 10 11 33 34 +CONECT 11 12 12 16 +CONECT 12 13 35 +CONECT 13 14 14 36 +CONECT 14 15 37 +CONECT 15 16 16 38 +CONECT 16 39 +CONECT 17 18 40 +CONECT 18 19 19 20 +CONECT 20 21 25 41 +CONECT 21 22 42 43 +CONECT 22 23 44 45 +CONECT 23 24 +CONECT 24 46 47 48 +CONECT 25 49 50 +END diff --git a/structures_3d/MIAZEQZXAFTCCG-UBHSHLNASA-N.sdf b/structures_3d/MIAZEQZXAFTCCG-UBHSHLNASA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cd19275f9e6ce0ea15b1fd92246b9762792b916a --- /dev/null +++ b/structures_3d/MIAZEQZXAFTCCG-UBHSHLNASA-N.sdf @@ -0,0 +1,105 @@ + + RDKit 3D + + 50 50 0 0 0 0 0 0 0 0999 V2000 + -0.8071 0.3866 -4.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2723 -0.3259 -3.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7271 -1.7557 -2.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1906 -2.1732 -2.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3482 -2.5709 -3.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7930 0.3798 -1.8218 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4444 0.2179 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5047 -0.3898 -0.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6413 0.7768 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4665 0.8642 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3620 2.0807 1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7106 1.9856 1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5265 3.1180 1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0017 4.3542 1.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6597 4.4605 2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8421 3.3298 2.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5047 -0.1266 0.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6895 0.3094 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8883 1.4872 1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7495 -0.7969 1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2661 -1.3062 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1838 -2.5266 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3811 -4.0434 0.8664 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1780 -4.3314 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8591 -0.2595 2.3142 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2869 0.3926 -4.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1950 -0.1072 -5.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1476 1.4277 -4.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3664 -0.3710 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9264 -3.4460 -3.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2082 0.5319 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2602 1.7675 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0635 -0.0441 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8014 0.9174 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1346 1.0287 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5725 3.0341 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6392 5.2345 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2489 5.4240 2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7949 3.4275 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3383 -1.1242 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2666 -1.6004 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4298 -1.5218 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8211 -0.4968 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5893 -2.7522 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0424 -2.3121 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3472 -3.6286 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7780 -5.3439 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6445 -4.2378 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4726 0.0217 3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1425 0.6338 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 9 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 20 25 1 0 + 16 11 1 0 + 1 26 1 0 + 1 27 1 0 + 1 28 1 0 + 2 29 1 0 + 5 30 1 0 + 6 31 1 0 + 9 32 1 0 + 10 33 1 0 + 10 34 1 0 + 12 35 1 0 + 13 36 1 0 + 14 37 1 0 + 15 38 1 0 + 16 39 1 0 + 17 40 1 0 + 20 41 1 0 + 21 42 1 0 + 21 43 1 0 + 22 44 1 0 + 22 45 1 0 + 24 46 1 0 + 24 47 1 0 + 24 48 1 0 + 25 49 1 0 + 25 50 1 0 +M END diff --git a/structures_3d/MIAZEQZXAFTCCG-UBHSHLNASA-N.xyz b/structures_3d/MIAZEQZXAFTCCG-UBHSHLNASA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f92fb10ae49c951ddcf865d8db42023166045067 --- /dev/null +++ b/structures_3d/MIAZEQZXAFTCCG-UBHSHLNASA-N.xyz @@ -0,0 +1,52 @@ +50 + +C -0.807146 0.386588 -4.268584 +C -1.272260 -0.325924 -3.008343 +C -0.727138 -1.755693 -2.984759 +O 0.190558 -2.173156 -2.290454 +O -1.348207 -2.570920 -3.860966 +N -0.793036 0.379776 -1.821757 +C -1.444357 0.217904 -0.608657 +O -2.504723 -0.389798 -0.501377 +C -0.641341 0.776811 0.578476 +C -1.466503 0.864170 1.868968 +C -2.362010 2.080707 1.895348 +C -3.710585 1.985612 1.530714 +C -4.526473 3.118034 1.541668 +C -4.001693 4.354235 1.914110 +C -2.659747 4.460453 2.273945 +C -1.842127 3.329756 2.263379 +N 0.504718 -0.126640 0.740030 +C 1.689515 0.309439 1.286710 +O 1.888274 1.487186 1.579932 +C 2.749462 -0.796944 1.499536 +C 3.266114 -1.306160 0.147116 +C 4.183849 -2.526632 0.234238 +S 3.381095 -4.043401 0.866415 +C 2.177961 -4.331449 -0.453004 +N 3.859087 -0.259473 2.314213 +H 0.286899 0.392551 -4.340990 +H -1.195035 -0.107240 -5.165553 +H -1.147565 1.427725 -4.277070 +H -2.366427 -0.370987 -2.971950 +H -0.926389 -3.445992 -3.734820 +H 0.208196 0.531948 -1.752007 +H -0.260212 1.767502 0.299990 +H -2.063532 -0.044065 2.021286 +H -0.801399 0.917383 2.741469 +H -4.134593 1.028733 1.231483 +H -5.572458 3.034077 1.258074 +H -4.639240 5.234540 1.924146 +H -2.248902 5.424040 2.563238 +H -0.794896 3.427533 2.544577 +H 0.338256 -1.124164 0.646786 +H 2.266590 -1.600402 2.066039 +H 2.429780 -1.521762 -0.527655 +H 3.821124 -0.496830 -0.347728 +H 4.589291 -2.752166 -0.759011 +H 5.042390 -2.312136 0.879583 +H 1.347200 -3.628599 -0.362884 +H 1.778035 -5.343937 -0.354682 +H 2.644529 -4.237764 -1.436182 +H 3.472558 0.021681 3.218104 +H 4.142514 0.633850 1.898861 diff --git a/structures_3d/MIOPJNTWMNEORI-GMSGAONNSA-N.pdb b/structures_3d/MIOPJNTWMNEORI-GMSGAONNSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eb4d0290cab223f40ddb646efa13394e21346eb6 --- /dev/null +++ b/structures_3d/MIOPJNTWMNEORI-GMSGAONNSA-N.pdb @@ -0,0 +1,45 @@ +HETATM 1 C1 UNL 1 -1.600 0.385 -1.614 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.146 0.281 -0.142 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.466 -1.087 0.519 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.777 -0.973 1.897 1.00 0.00 C +HETATM 5 C5 UNL 1 0.514 -0.186 1.581 1.00 0.00 C +HETATM 6 C6 UNL 1 0.395 0.107 0.062 1.00 0.00 C +HETATM 7 C7 UNL 1 0.570 -1.268 -0.585 1.00 0.00 C +HETATM 8 O1 UNL 1 1.547 -1.634 -1.223 1.00 0.00 O +HETATM 9 C8 UNL 1 -0.662 -2.111 -0.319 1.00 0.00 C +HETATM 10 C9 UNL 1 1.256 1.228 -0.488 1.00 0.00 C +HETATM 11 S1 UNL 1 3.027 0.961 -0.450 1.00 0.00 S +HETATM 12 O2 UNL 1 3.377 0.071 0.632 1.00 0.00 O +HETATM 13 O3 UNL 1 3.675 2.242 -0.623 1.00 0.00 O +HETATM 14 O4 UNL 1 3.178 0.141 -1.833 1.00 0.00 O +HETATM 15 C10 UNL 1 -1.764 1.488 0.591 1.00 0.00 C +HETATM 16 H1 UNL 1 -2.684 0.236 -1.689 1.00 0.00 H +HETATM 17 H2 UNL 1 -1.124 -0.339 -2.280 1.00 0.00 H +HETATM 18 H3 UNL 1 -1.374 1.376 -2.024 1.00 0.00 H +HETATM 19 H4 UNL 1 -2.527 -1.337 0.591 1.00 0.00 H +HETATM 20 H5 UNL 1 -0.557 -1.952 2.336 1.00 0.00 H +HETATM 21 H6 UNL 1 -1.399 -0.427 2.614 1.00 0.00 H +HETATM 22 H7 UNL 1 0.568 0.730 2.177 1.00 0.00 H +HETATM 23 H8 UNL 1 1.384 -0.802 1.830 1.00 0.00 H +HETATM 24 H9 UNL 1 -1.161 -2.360 -1.258 1.00 0.00 H +HETATM 25 H10 UNL 1 -0.409 -3.014 0.241 1.00 0.00 H +HETATM 26 H11 UNL 1 1.010 1.459 -1.530 1.00 0.00 H +HETATM 27 H12 UNL 1 1.086 2.143 0.091 1.00 0.00 H +HETATM 28 H13 UNL 1 2.862 -0.791 -1.696 1.00 0.00 H +HETATM 29 H14 UNL 1 -2.858 1.431 0.563 1.00 0.00 H +HETATM 30 H15 UNL 1 -1.468 2.427 0.111 1.00 0.00 H +HETATM 31 H16 UNL 1 -1.476 1.574 1.641 1.00 0.00 H +CONECT 1 2 16 17 18 +CONECT 2 3 6 15 +CONECT 3 4 9 19 +CONECT 4 5 20 21 +CONECT 5 6 22 23 +CONECT 6 7 10 +CONECT 7 8 8 9 +CONECT 9 24 25 +CONECT 10 11 26 27 +CONECT 11 12 12 13 13 +CONECT 11 14 +CONECT 14 28 +CONECT 15 29 30 31 +END diff --git a/structures_3d/MIOPJNTWMNEORI-GMSGAONNSA-N.sdf b/structures_3d/MIOPJNTWMNEORI-GMSGAONNSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1380e0eaa4dfaebbd47a7afcf1189ad9d827e0eb --- /dev/null +++ b/structures_3d/MIOPJNTWMNEORI-GMSGAONNSA-N.sdf @@ -0,0 +1,68 @@ + + RDKit 3D + + 31 32 0 0 0 0 0 0 0 0999 V2000 + -1.6005 0.3854 -1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1455 0.2812 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4660 -1.0869 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7766 -0.9734 1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5142 -0.1862 1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3952 0.1069 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5700 -1.2682 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5471 -1.6337 -1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6616 -2.1107 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2560 1.2280 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0267 0.9609 -0.4502 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3765 0.0709 0.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6750 2.2418 -0.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1780 0.1410 -1.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7642 1.4880 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6836 0.2357 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1238 -0.3388 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3741 1.3765 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5274 -1.3365 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5565 -1.9523 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3990 -0.4275 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5684 0.7304 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3845 -0.8016 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1607 -2.3598 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4090 -3.0142 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0102 1.4594 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0861 2.1430 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8624 -0.7910 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8584 1.4306 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4677 2.4275 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4758 1.5736 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 2 15 1 0 + 6 2 1 0 + 9 3 1 0 + 1 16 1 0 + 1 17 1 0 + 1 18 1 0 + 3 19 1 0 + 4 20 1 0 + 4 21 1 0 + 5 22 1 0 + 5 23 1 0 + 9 24 1 0 + 9 25 1 0 + 10 26 1 0 + 10 27 1 0 + 14 28 1 0 + 15 29 1 0 + 15 30 1 0 + 15 31 1 0 +M END diff --git a/structures_3d/MIOPJNTWMNEORI-GMSGAONNSA-N.xyz b/structures_3d/MIOPJNTWMNEORI-GMSGAONNSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4dca9736dc217750f25bf852e151d743b7214fd8 --- /dev/null +++ b/structures_3d/MIOPJNTWMNEORI-GMSGAONNSA-N.xyz @@ -0,0 +1,33 @@ +31 + +C -1.600478 0.385426 -1.613968 +C -1.145508 0.281202 -0.142261 +C -1.466041 -1.086909 0.518641 +C -0.776610 -0.973353 1.896902 +C 0.514196 -0.186187 1.580685 +C 0.395231 0.106870 0.061638 +C 0.570020 -1.268189 -0.584604 +O 1.547149 -1.633688 -1.222518 +C -0.661561 -2.110715 -0.318849 +C 1.256023 1.227972 -0.488309 +S 3.026718 0.960892 -0.450236 +O 3.376515 0.070928 0.631549 +O 3.675039 2.241754 -0.623430 +O 3.177982 0.140977 -1.833467 +C -1.764205 1.488047 0.591475 +H -2.683554 0.235735 -1.689030 +H -1.123847 -0.338835 -2.280074 +H -1.374087 1.376490 -2.023615 +H -2.527434 -1.336524 0.590977 +H -0.556532 -1.952267 2.336010 +H -1.398951 -0.427469 2.613678 +H 0.568415 0.730411 2.177408 +H 1.384472 -0.801564 1.830164 +H -1.160742 -2.359847 -1.257848 +H -0.409026 -3.014242 0.240502 +H 1.010167 1.459411 -1.530297 +H 1.086149 2.143035 0.090947 +H 2.862416 -0.790968 -1.695635 +H -2.858383 1.430557 0.562602 +H -1.467723 2.427470 0.110965 +H -1.475810 1.573579 1.641437 diff --git a/structures_3d/MIOPJNTWMNEORI-XVKPBYJWSA-N.pdb b/structures_3d/MIOPJNTWMNEORI-XVKPBYJWSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eb4d0290cab223f40ddb646efa13394e21346eb6 --- /dev/null +++ b/structures_3d/MIOPJNTWMNEORI-XVKPBYJWSA-N.pdb @@ -0,0 +1,45 @@ +HETATM 1 C1 UNL 1 -1.600 0.385 -1.614 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.146 0.281 -0.142 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.466 -1.087 0.519 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.777 -0.973 1.897 1.00 0.00 C +HETATM 5 C5 UNL 1 0.514 -0.186 1.581 1.00 0.00 C +HETATM 6 C6 UNL 1 0.395 0.107 0.062 1.00 0.00 C +HETATM 7 C7 UNL 1 0.570 -1.268 -0.585 1.00 0.00 C +HETATM 8 O1 UNL 1 1.547 -1.634 -1.223 1.00 0.00 O +HETATM 9 C8 UNL 1 -0.662 -2.111 -0.319 1.00 0.00 C +HETATM 10 C9 UNL 1 1.256 1.228 -0.488 1.00 0.00 C +HETATM 11 S1 UNL 1 3.027 0.961 -0.450 1.00 0.00 S +HETATM 12 O2 UNL 1 3.377 0.071 0.632 1.00 0.00 O +HETATM 13 O3 UNL 1 3.675 2.242 -0.623 1.00 0.00 O +HETATM 14 O4 UNL 1 3.178 0.141 -1.833 1.00 0.00 O +HETATM 15 C10 UNL 1 -1.764 1.488 0.591 1.00 0.00 C +HETATM 16 H1 UNL 1 -2.684 0.236 -1.689 1.00 0.00 H +HETATM 17 H2 UNL 1 -1.124 -0.339 -2.280 1.00 0.00 H +HETATM 18 H3 UNL 1 -1.374 1.376 -2.024 1.00 0.00 H +HETATM 19 H4 UNL 1 -2.527 -1.337 0.591 1.00 0.00 H +HETATM 20 H5 UNL 1 -0.557 -1.952 2.336 1.00 0.00 H +HETATM 21 H6 UNL 1 -1.399 -0.427 2.614 1.00 0.00 H +HETATM 22 H7 UNL 1 0.568 0.730 2.177 1.00 0.00 H +HETATM 23 H8 UNL 1 1.384 -0.802 1.830 1.00 0.00 H +HETATM 24 H9 UNL 1 -1.161 -2.360 -1.258 1.00 0.00 H +HETATM 25 H10 UNL 1 -0.409 -3.014 0.241 1.00 0.00 H +HETATM 26 H11 UNL 1 1.010 1.459 -1.530 1.00 0.00 H +HETATM 27 H12 UNL 1 1.086 2.143 0.091 1.00 0.00 H +HETATM 28 H13 UNL 1 2.862 -0.791 -1.696 1.00 0.00 H +HETATM 29 H14 UNL 1 -2.858 1.431 0.563 1.00 0.00 H +HETATM 30 H15 UNL 1 -1.468 2.427 0.111 1.00 0.00 H +HETATM 31 H16 UNL 1 -1.476 1.574 1.641 1.00 0.00 H +CONECT 1 2 16 17 18 +CONECT 2 3 6 15 +CONECT 3 4 9 19 +CONECT 4 5 20 21 +CONECT 5 6 22 23 +CONECT 6 7 10 +CONECT 7 8 8 9 +CONECT 9 24 25 +CONECT 10 11 26 27 +CONECT 11 12 12 13 13 +CONECT 11 14 +CONECT 14 28 +CONECT 15 29 30 31 +END diff --git a/structures_3d/MIOPJNTWMNEORI-XVKPBYJWSA-N.sdf b/structures_3d/MIOPJNTWMNEORI-XVKPBYJWSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1380e0eaa4dfaebbd47a7afcf1189ad9d827e0eb --- /dev/null +++ b/structures_3d/MIOPJNTWMNEORI-XVKPBYJWSA-N.sdf @@ -0,0 +1,68 @@ + + RDKit 3D + + 31 32 0 0 0 0 0 0 0 0999 V2000 + -1.6005 0.3854 -1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1455 0.2812 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4660 -1.0869 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7766 -0.9734 1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5142 -0.1862 1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3952 0.1069 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5700 -1.2682 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5471 -1.6337 -1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6616 -2.1107 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2560 1.2280 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0267 0.9609 -0.4502 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3765 0.0709 0.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6750 2.2418 -0.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1780 0.1410 -1.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7642 1.4880 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6836 0.2357 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1238 -0.3388 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3741 1.3765 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5274 -1.3365 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5565 -1.9523 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3990 -0.4275 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5684 0.7304 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3845 -0.8016 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1607 -2.3598 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4090 -3.0142 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0102 1.4594 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0861 2.1430 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8624 -0.7910 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8584 1.4306 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4677 2.4275 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4758 1.5736 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 2 15 1 0 + 6 2 1 0 + 9 3 1 0 + 1 16 1 0 + 1 17 1 0 + 1 18 1 0 + 3 19 1 0 + 4 20 1 0 + 4 21 1 0 + 5 22 1 0 + 5 23 1 0 + 9 24 1 0 + 9 25 1 0 + 10 26 1 0 + 10 27 1 0 + 14 28 1 0 + 15 29 1 0 + 15 30 1 0 + 15 31 1 0 +M END diff --git a/structures_3d/MIOPJNTWMNEORI-XVKPBYJWSA-N.xyz b/structures_3d/MIOPJNTWMNEORI-XVKPBYJWSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4dca9736dc217750f25bf852e151d743b7214fd8 --- /dev/null +++ b/structures_3d/MIOPJNTWMNEORI-XVKPBYJWSA-N.xyz @@ -0,0 +1,33 @@ +31 + +C -1.600478 0.385426 -1.613968 +C -1.145508 0.281202 -0.142261 +C -1.466041 -1.086909 0.518641 +C -0.776610 -0.973353 1.896902 +C 0.514196 -0.186187 1.580685 +C 0.395231 0.106870 0.061638 +C 0.570020 -1.268189 -0.584604 +O 1.547149 -1.633688 -1.222518 +C -0.661561 -2.110715 -0.318849 +C 1.256023 1.227972 -0.488309 +S 3.026718 0.960892 -0.450236 +O 3.376515 0.070928 0.631549 +O 3.675039 2.241754 -0.623430 +O 3.177982 0.140977 -1.833467 +C -1.764205 1.488047 0.591475 +H -2.683554 0.235735 -1.689030 +H -1.123847 -0.338835 -2.280074 +H -1.374087 1.376490 -2.023615 +H -2.527434 -1.336524 0.590977 +H -0.556532 -1.952267 2.336010 +H -1.398951 -0.427469 2.613678 +H 0.568415 0.730411 2.177408 +H 1.384472 -0.801564 1.830164 +H -1.160742 -2.359847 -1.257848 +H -0.409026 -3.014242 0.240502 +H 1.010167 1.459411 -1.530297 +H 1.086149 2.143035 0.090947 +H 2.862416 -0.790968 -1.695635 +H -2.858383 1.430557 0.562602 +H -1.467723 2.427470 0.110965 +H -1.475810 1.573579 1.641437 diff --git a/structures_3d/MJBHLQMPKBMZSF-UHFFFAOYSA-N.pdb b/structures_3d/MJBHLQMPKBMZSF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b431c4cd0f7b064b99cfb40bcf113af9c930aff --- /dev/null +++ b/structures_3d/MJBHLQMPKBMZSF-UHFFFAOYSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 O1 UNL 1 -3.582 0.988 -0.063 1.00 0.00 O +HETATM 2 C1 UNL 1 -2.636 -0.014 -0.073 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.023 -1.291 -0.056 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.065 -2.401 -0.005 1.00 0.00 C +HETATM 5 O2 UNL 1 -0.721 -2.065 0.066 1.00 0.00 O +HETATM 6 C4 UNL 1 -0.293 -0.721 0.010 1.00 0.00 C +HETATM 7 C5 UNL 1 1.090 -0.513 0.025 1.00 0.00 C +HETATM 8 C6 UNL 1 1.582 0.785 -0.064 1.00 0.00 C +HETATM 9 C7 UNL 1 0.680 1.847 -0.176 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.704 1.625 -0.189 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.212 0.327 -0.078 1.00 0.00 C +HETATM 12 O3 UNL 1 2.899 1.150 -0.063 1.00 0.00 O +HETATM 13 C10 UNL 1 3.856 0.103 0.047 1.00 0.00 C +HETATM 14 O4 UNL 1 -2.448 -3.565 -0.005 1.00 0.00 O +HETATM 15 H1 UNL 1 -3.195 1.790 0.323 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.070 -1.565 -0.056 1.00 0.00 H +HETATM 17 H3 UNL 1 1.742 -1.376 0.099 1.00 0.00 H +HETATM 18 H4 UNL 1 1.061 2.863 -0.263 1.00 0.00 H +HETATM 19 H5 UNL 1 -1.352 2.487 -0.308 1.00 0.00 H +HETATM 20 H6 UNL 1 4.851 0.559 0.038 1.00 0.00 H +HETATM 21 H7 UNL 1 3.745 -0.436 0.994 1.00 0.00 H +HETATM 22 H8 UNL 1 3.794 -0.579 -0.807 1.00 0.00 H +CONECT 1 2 15 +CONECT 2 3 3 11 +CONECT 3 4 16 +CONECT 4 5 14 14 +CONECT 5 6 +CONECT 6 7 11 11 +CONECT 7 8 8 17 +CONECT 8 9 12 +CONECT 9 10 10 18 +CONECT 10 11 19 +CONECT 12 13 +CONECT 13 20 21 22 +END diff --git a/structures_3d/MJBHLQMPKBMZSF-UHFFFAOYSA-N.sdf b/structures_3d/MJBHLQMPKBMZSF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bec64b2ad0cb1eae777bdc39bde0d6630ee2c90f --- /dev/null +++ b/structures_3d/MJBHLQMPKBMZSF-UHFFFAOYSA-N.sdf @@ -0,0 +1,50 @@ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -3.5822 0.9885 -0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6357 -0.0140 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0225 -1.2906 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0647 -2.4006 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7215 -2.0648 0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2929 -0.7210 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0896 -0.5132 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5816 0.7847 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6801 1.8470 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7037 1.6247 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2119 0.3272 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8986 1.1500 -0.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8563 0.1034 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4479 -3.5645 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1946 1.7904 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0697 -1.5654 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7420 -1.3760 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0612 2.8629 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3524 2.4872 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8513 0.5587 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7451 -0.4356 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7939 -0.5791 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 8 12 1 0 + 12 13 1 0 + 4 14 2 0 + 11 2 1 0 + 11 6 2 0 + 1 15 1 0 + 3 16 1 0 + 7 17 1 0 + 9 18 1 0 + 10 19 1 0 + 13 20 1 0 + 13 21 1 0 + 13 22 1 0 +M END diff --git a/structures_3d/MJBHLQMPKBMZSF-UHFFFAOYSA-N.xyz b/structures_3d/MJBHLQMPKBMZSF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d81b17543eda6bff9a3afca1b3ebade994e1a0ac --- /dev/null +++ b/structures_3d/MJBHLQMPKBMZSF-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +O -3.582155 0.988496 -0.063106 +C -2.635734 -0.014033 -0.072736 +C -3.022527 -1.290591 -0.056152 +C -2.064702 -2.400554 -0.005061 +O -0.721465 -2.064754 0.065779 +C -0.292940 -0.721040 0.009979 +C 1.089594 -0.513224 0.025300 +C 1.581629 0.784657 -0.063637 +C 0.680143 1.847006 -0.176261 +C -0.703727 1.624743 -0.189404 +C -1.211875 0.327193 -0.077962 +O 2.898576 1.149998 -0.062653 +C 3.856273 0.103443 0.047015 +O -2.447947 -3.564522 -0.004742 +H -3.194561 1.790357 0.323292 +H -4.069695 -1.565412 -0.056138 +H 1.742037 -1.375997 0.098679 +H 1.061219 2.862927 -0.262667 +H -1.352367 2.487188 -0.307997 +H 4.851264 0.558731 0.037665 +H 3.745088 -0.435560 0.993691 +H 3.793871 -0.579053 -0.807003 diff --git a/structures_3d/MLIBORQWQWVNCO-LEPYJNQMSA-N.pdb b/structures_3d/MLIBORQWQWVNCO-LEPYJNQMSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b16794c58cc86ac5c4e7fefe3c48eecea8f36a2f --- /dev/null +++ b/structures_3d/MLIBORQWQWVNCO-LEPYJNQMSA-N.pdb @@ -0,0 +1,71 @@ +HETATM 1 C1 UNL 1 5.384 1.092 0.020 1.00 0.00 C +HETATM 2 O1 UNL 1 4.254 0.441 -0.547 1.00 0.00 O +HETATM 3 C2 UNL 1 3.054 0.638 0.067 1.00 0.00 C +HETATM 4 C3 UNL 1 1.980 -0.072 -0.431 1.00 0.00 C +HETATM 5 O2 UNL 1 2.006 -1.036 -1.420 1.00 0.00 O +HETATM 6 C4 UNL 1 0.755 -1.780 -1.202 1.00 0.00 C +HETATM 7 C5 UNL 1 -0.263 -0.756 -0.661 1.00 0.00 C +HETATM 8 C6 UNL 1 0.715 0.065 0.108 1.00 0.00 C +HETATM 9 C7 UNL 1 0.453 0.821 1.232 1.00 0.00 C +HETATM 10 C8 UNL 1 1.521 1.541 1.764 1.00 0.00 C +HETATM 11 C9 UNL 1 2.805 1.468 1.171 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.901 0.704 1.871 1.00 0.00 C +HETATM 13 C11 UNL 1 -1.974 -0.006 0.974 1.00 0.00 C +HETATM 14 N1 UNL 1 -2.615 0.968 -0.115 1.00 0.00 N1+ +HETATM 15 C12 UNL 1 -1.625 1.337 -1.232 1.00 0.00 C +HETATM 16 C13 UNL 1 -0.870 0.122 -1.776 1.00 0.00 C +HETATM 17 C14 UNL 1 -3.100 2.273 0.542 1.00 0.00 C +HETATM 18 C15 UNL 1 -3.874 0.323 -0.724 1.00 0.00 C +HETATM 19 C16 UNL 1 -1.389 -1.261 0.243 1.00 0.00 C +HETATM 20 C17 UNL 1 -0.971 -2.385 1.149 1.00 0.00 C +HETATM 21 C18 UNL 1 0.090 -3.163 0.891 1.00 0.00 C +HETATM 22 C19 UNL 1 1.020 -3.014 -0.279 1.00 0.00 C +HETATM 23 O3 UNL 1 2.333 -3.015 0.276 1.00 0.00 O +HETATM 24 H1 UNL 1 5.552 0.765 1.052 1.00 0.00 H +HETATM 25 H2 UNL 1 5.282 2.180 -0.037 1.00 0.00 H +HETATM 26 H3 UNL 1 6.263 0.808 -0.567 1.00 0.00 H +HETATM 27 H4 UNL 1 0.421 -2.153 -2.179 1.00 0.00 H +HETATM 28 H5 UNL 1 1.393 2.146 2.660 1.00 0.00 H +HETATM 29 H6 UNL 1 3.603 2.046 1.629 1.00 0.00 H +HETATM 30 H7 UNL 1 -1.239 1.679 2.228 1.00 0.00 H +HETATM 31 H8 UNL 1 -0.771 0.087 2.771 1.00 0.00 H +HETATM 32 H9 UNL 1 -2.816 -0.297 1.614 1.00 0.00 H +HETATM 33 H10 UNL 1 -0.930 2.079 -0.826 1.00 0.00 H +HETATM 34 H11 UNL 1 -2.196 1.827 -2.030 1.00 0.00 H +HETATM 35 H12 UNL 1 -0.094 0.486 -2.462 1.00 0.00 H +HETATM 36 H13 UNL 1 -1.543 -0.488 -2.391 1.00 0.00 H +HETATM 37 H14 UNL 1 -3.718 2.012 1.406 1.00 0.00 H +HETATM 38 H15 UNL 1 -2.236 2.872 0.839 1.00 0.00 H +HETATM 39 H16 UNL 1 -3.683 2.836 -0.194 1.00 0.00 H +HETATM 40 H17 UNL 1 -3.594 -0.550 -1.313 1.00 0.00 H +HETATM 41 H18 UNL 1 -4.357 1.056 -1.379 1.00 0.00 H +HETATM 42 H19 UNL 1 -4.545 0.043 0.093 1.00 0.00 H +HETATM 43 H20 UNL 1 -2.171 -1.713 -0.377 1.00 0.00 H +HETATM 44 H21 UNL 1 -1.583 -2.615 2.020 1.00 0.00 H +HETATM 45 H22 UNL 1 0.327 -3.980 1.572 1.00 0.00 H +HETATM 46 H23 UNL 1 0.942 -3.919 -0.892 1.00 0.00 H +HETATM 47 H24 UNL 1 2.906 -2.513 -0.336 1.00 0.00 H +CONECT 1 2 24 25 26 +CONECT 2 3 +CONECT 3 4 4 11 +CONECT 4 5 8 +CONECT 5 6 +CONECT 6 7 22 27 +CONECT 7 8 16 19 +CONECT 8 9 9 +CONECT 9 10 12 +CONECT 10 11 11 28 +CONECT 11 29 +CONECT 12 13 30 31 +CONECT 13 14 19 32 +CONECT 14 15 17 18 +CONECT 15 16 33 34 +CONECT 16 35 36 +CONECT 17 37 38 39 +CONECT 18 40 41 42 +CONECT 19 20 43 +CONECT 20 21 21 44 +CONECT 21 22 45 +CONECT 22 23 46 +CONECT 23 47 +END diff --git a/structures_3d/MLIBORQWQWVNCO-LEPYJNQMSA-N.sdf b/structures_3d/MLIBORQWQWVNCO-LEPYJNQMSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c77e5bab4c692a9285f7356af2414c728052b548 --- /dev/null +++ b/structures_3d/MLIBORQWQWVNCO-LEPYJNQMSA-N.sdf @@ -0,0 +1,104 @@ + + RDKit 3D + + 47 51 0 0 0 0 0 0 0 0999 V2000 + 5.3844 1.0915 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2538 0.4413 -0.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0543 0.6383 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9800 -0.0716 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0062 -1.0357 -1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7548 -1.7802 -1.2021 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2625 -0.7560 -0.6607 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7152 0.0653 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4529 0.8209 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5210 1.5414 1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8051 1.4677 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9014 0.7041 1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9738 -0.0062 0.9735 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6149 0.9684 -0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6248 1.3367 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8700 0.1221 -1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0995 2.2728 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8742 0.3233 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3889 -1.2611 0.2430 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9713 -2.3852 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0900 -3.1627 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0197 -3.0139 -0.2792 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3325 -3.0148 0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5523 0.7646 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2815 2.1801 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2630 0.8078 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4213 -2.1526 -2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3926 2.1459 2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6034 2.0464 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2393 1.6794 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7710 0.0870 2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8159 -0.2970 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9299 2.0795 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1960 1.8267 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0938 0.4862 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5433 -0.4877 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7182 2.0122 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2356 2.8715 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6826 2.8357 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5943 -0.5504 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3573 1.0558 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5447 0.0427 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1715 -1.7130 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5834 -2.6151 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3266 -3.9801 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9419 -3.9193 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9057 -2.5128 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 14 17 1 0 + 14 18 1 0 + 13 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 11 3 1 0 + 8 4 1 0 + 22 6 1 0 + 19 7 1 0 + 7 16 1 6 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 6 27 1 6 + 10 28 1 0 + 11 29 1 0 + 12 30 1 0 + 12 31 1 0 + 13 32 1 1 + 15 33 1 0 + 15 34 1 0 + 16 35 1 0 + 16 36 1 0 + 17 37 1 0 + 17 38 1 0 + 17 39 1 0 + 18 40 1 0 + 18 41 1 0 + 18 42 1 0 + 19 43 1 6 + 20 44 1 0 + 21 45 1 0 + 22 46 1 6 + 23 47 1 0 +M CHG 1 14 1 +M END diff --git a/structures_3d/MLIBORQWQWVNCO-LEPYJNQMSA-N.xyz b/structures_3d/MLIBORQWQWVNCO-LEPYJNQMSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b484dfd43ae84cdb057069083b46676d4e96abed --- /dev/null +++ b/structures_3d/MLIBORQWQWVNCO-LEPYJNQMSA-N.xyz @@ -0,0 +1,49 @@ +47 + +C 5.384355 1.091531 0.020255 +O 4.253759 0.441279 -0.546637 +C 3.054310 0.638335 0.067352 +C 1.979971 -0.071551 -0.431281 +O 2.006187 -1.035706 -1.420271 +C 0.754803 -1.780210 -1.202128 +C -0.262513 -0.755993 -0.660652 +C 0.715205 0.065319 0.108074 +C 0.452874 0.820898 1.231746 +C 1.521005 1.541387 1.764139 +C 2.805136 1.467741 1.171286 +C -0.901396 0.704137 1.871097 +C -1.973761 -0.006241 0.973537 +N -2.614922 0.968429 -0.114556 +C -1.624793 1.336653 -1.232322 +C -0.870033 0.122133 -1.775540 +C -3.099542 2.272840 0.542265 +C -3.874196 0.323335 -0.724178 +C -1.388862 -1.261111 0.242982 +C -0.971336 -2.385182 1.149108 +C 0.090027 -3.162653 0.890747 +C 1.019665 -3.013870 -0.279248 +O 2.332535 -3.014782 0.275995 +H 5.552284 0.764614 1.051805 +H 5.281544 2.180102 -0.037490 +H 6.262993 0.807838 -0.566969 +H 0.421267 -2.152627 -2.179234 +H 1.392636 2.145914 2.660487 +H 3.603400 2.046402 1.628853 +H -1.239329 1.679415 2.228240 +H -0.771022 0.086962 2.770681 +H -2.815912 -0.297013 1.614495 +H -0.929858 2.079490 -0.826262 +H -2.195997 1.826714 -2.029680 +H -0.093782 0.486171 -2.461806 +H -1.543302 -0.487749 -2.391000 +H -3.718155 2.012204 1.405502 +H -2.235635 2.871506 0.839184 +H -3.682646 2.835663 -0.193526 +H -3.594265 -0.550378 -1.313097 +H -4.357255 1.055757 -1.378562 +H -4.544666 0.042683 0.092993 +H -2.171482 -1.713046 -0.377147 +H -1.583449 -2.615072 2.019826 +H 0.326562 -3.980127 1.571798 +H 0.941936 -3.919349 -0.892278 +H 2.905654 -2.512793 -0.335783 diff --git a/structures_3d/MMRSJZODOAQOTM-UHFFFAOYSA-N.pdb b/structures_3d/MMRSJZODOAQOTM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4636d7198d574b6808c0abcb576b3db4c1f34c6d --- /dev/null +++ b/structures_3d/MMRSJZODOAQOTM-UHFFFAOYSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 N1 UNL 1 -3.577 -0.527 -0.599 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 -2.906 0.291 0.433 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.405 0.208 0.345 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.681 1.116 -0.441 1.00 0.00 C +HETATM 5 C4 UNL 1 0.720 1.082 -0.470 1.00 0.00 C +HETATM 6 C5 UNL 1 1.431 0.138 0.286 1.00 0.00 C +HETATM 7 C6 UNL 1 0.705 -0.802 1.032 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.696 -0.767 1.061 1.00 0.00 C +HETATM 9 C8 UNL 1 2.937 0.147 0.312 1.00 0.00 C +HETATM 10 N2 UNL 1 3.523 -0.702 -0.746 1.00 0.00 N1+ +HETATM 11 H1 UNL 1 -4.600 -0.454 -0.519 1.00 0.00 H +HETATM 12 H2 UNL 1 -3.331 -1.520 -0.511 1.00 0.00 H +HETATM 13 H3 UNL 1 -3.320 -0.222 -1.546 1.00 0.00 H +HETATM 14 H4 UNL 1 -3.254 1.321 0.300 1.00 0.00 H +HETATM 15 H5 UNL 1 -3.265 -0.064 1.405 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.191 1.896 -1.008 1.00 0.00 H +HETATM 17 H7 UNL 1 1.244 1.836 -1.059 1.00 0.00 H +HETATM 18 H8 UNL 1 1.216 -1.549 1.640 1.00 0.00 H +HETATM 19 H9 UNL 1 -1.219 -1.488 1.691 1.00 0.00 H +HETATM 20 H10 UNL 1 3.317 -0.227 1.269 1.00 0.00 H +HETATM 21 H11 UNL 1 3.329 1.158 0.164 1.00 0.00 H +HETATM 22 H12 UNL 1 4.551 -0.680 -0.708 1.00 0.00 H +HETATM 23 H13 UNL 1 3.232 -1.682 -0.646 1.00 0.00 H +HETATM 24 H14 UNL 1 3.243 -0.384 -1.681 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 14 15 +CONECT 3 4 8 8 +CONECT 4 5 5 16 +CONECT 5 6 17 +CONECT 6 7 7 9 +CONECT 7 8 18 +CONECT 8 19 +CONECT 9 10 20 21 +CONECT 10 22 23 24 +END diff --git a/structures_3d/MMRSJZODOAQOTM-UHFFFAOYSA-N.sdf b/structures_3d/MMRSJZODOAQOTM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..82ad7bed2dd77915435baf4299e01657e6d6e8c8 --- /dev/null +++ b/structures_3d/MMRSJZODOAQOTM-UHFFFAOYSA-N.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -3.5769 -0.5266 -0.5993 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9065 0.2909 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4052 0.2082 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6809 1.1162 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7202 1.0816 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4306 0.1382 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7047 -0.8018 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6963 -0.7672 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9366 0.1465 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5226 -0.7021 -0.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6001 -0.4541 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3311 -1.5196 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3205 -0.2220 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2538 1.3211 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2652 -0.0640 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1910 1.8962 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2443 1.8360 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2165 -1.5486 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2188 -1.4884 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3172 -0.2266 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3286 1.1584 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5505 -0.6803 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2319 -1.6819 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2426 -0.3843 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 8 3 2 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 4 16 1 0 + 5 17 1 0 + 7 18 1 0 + 8 19 1 0 + 9 20 1 0 + 9 21 1 0 + 10 22 1 0 + 10 23 1 0 + 10 24 1 0 +M CHG 2 1 1 10 1 +M END diff --git a/structures_3d/MMRSJZODOAQOTM-UHFFFAOYSA-N.xyz b/structures_3d/MMRSJZODOAQOTM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e9c5db24b97d8e6d49a00a550baa75419dc9a7a1 --- /dev/null +++ b/structures_3d/MMRSJZODOAQOTM-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +N -3.576942 -0.526597 -0.599264 +C -2.906495 0.290912 0.432723 +C -1.405179 0.208234 0.344528 +C -0.680854 1.116199 -0.441359 +C 0.720173 1.081575 -0.470334 +C 1.430637 0.138152 0.285880 +C 0.704691 -0.801794 1.031649 +C -0.696335 -0.767170 1.060624 +C 2.936564 0.146512 0.311883 +N 3.522615 -0.702108 -0.746044 +H -4.600091 -0.454134 -0.518946 +H -3.331129 -1.519641 -0.510834 +H -3.320463 -0.221973 -1.545733 +H -3.253818 1.321063 0.300169 +H -3.265203 -0.063958 1.404738 +H -1.190957 1.896173 -1.008488 +H 1.244296 1.835988 -1.058853 +H 1.216474 -1.548616 1.640364 +H -1.218779 -1.488433 1.690727 +H 3.317166 -0.226576 1.268630 +H 3.328555 1.158384 0.163982 +H 4.550537 -0.680323 -0.708153 +H 3.231944 -1.681890 -0.646454 +H 3.242592 -0.384287 -1.681436 diff --git a/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-M.pdb b/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..95b8aeffff7227c354df736bc99eda92b6830c09 --- /dev/null +++ b/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-M.pdb @@ -0,0 +1,30 @@ +HETATM 1 C1 UNL 1 -3.616 0.222 -0.327 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.361 -0.296 0.356 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.096 0.225 -0.326 1.00 0.00 C +HETATM 4 C4 UNL 1 0.164 -0.298 0.365 1.00 0.00 C +HETATM 5 C5 UNL 1 1.430 0.223 -0.318 1.00 0.00 C +HETATM 6 C6 UNL 1 2.688 -0.297 0.369 1.00 0.00 C +HETATM 7 C7 UNL 1 4.011 0.173 -0.245 1.00 0.00 C +HETATM 8 O1 UNL 1 5.039 -0.273 0.342 1.00 0.00 O +HETATM 9 O2 UNL 1 3.931 0.935 -1.247 1.00 0.00 O1- +HETATM 10 H1 UNL 1 -3.653 -0.097 -1.374 1.00 0.00 H +HETATM 11 H2 UNL 1 -4.508 -0.163 0.177 1.00 0.00 H +HETATM 12 H3 UNL 1 -3.656 1.316 -0.299 1.00 0.00 H +HETATM 13 H4 UNL 1 -2.368 -1.392 0.339 1.00 0.00 H +HETATM 14 H5 UNL 1 -2.371 0.012 1.408 1.00 0.00 H +HETATM 15 H6 UNL 1 -1.093 -0.083 -1.379 1.00 0.00 H +HETATM 16 H7 UNL 1 -1.096 1.322 -0.310 1.00 0.00 H +HETATM 17 H8 UNL 1 0.161 0.010 1.417 1.00 0.00 H +HETATM 18 H9 UNL 1 0.163 -1.395 0.348 1.00 0.00 H +HETATM 19 H10 UNL 1 1.431 -0.082 -1.372 1.00 0.00 H +HETATM 20 H11 UNL 1 1.429 1.320 -0.304 1.00 0.00 H +HETATM 21 H12 UNL 1 2.684 0.012 1.422 1.00 0.00 H +HETATM 22 H13 UNL 1 2.687 -1.394 0.352 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 13 14 +CONECT 3 4 15 16 +CONECT 4 5 17 18 +CONECT 5 6 19 20 +CONECT 6 7 21 22 +CONECT 7 8 8 9 +END diff --git a/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-M.sdf b/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8ade0dcc929e94b2568b12c66d35a9031f1cc36a --- /dev/null +++ b/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-M.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 21 0 0 0 0 0 0 0 0999 V2000 + -3.6163 0.2219 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3609 -0.2960 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0963 0.2252 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1643 -0.2981 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4300 0.2235 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6884 -0.2973 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0108 0.1726 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0390 -0.2729 0.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9306 0.9347 -1.2472 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6532 -0.0968 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5084 -0.1630 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6555 1.3155 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3685 -1.3921 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3708 0.0125 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0933 -0.0826 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0957 1.3219 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1611 0.0099 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1635 -1.3948 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4312 -0.0821 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4289 1.3204 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6843 0.0120 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6866 -1.3943 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 +M CHG 1 9 -1 +M END diff --git a/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-M.xyz b/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..56df7f0285bb3e5e85a3c1887e6d5a60af22da9a --- /dev/null +++ b/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-M.xyz @@ -0,0 +1,24 @@ +22 + +C -3.616322 0.221902 -0.327086 +C -2.360863 -0.296017 0.356356 +C -1.096270 0.225184 -0.325825 +C 0.164337 -0.298089 0.364661 +C 1.430038 0.223457 -0.317972 +C 2.688362 -0.297322 0.369231 +C 4.010840 0.172567 -0.245387 +O 5.039035 -0.272866 0.342275 +O 3.930602 0.934725 -1.247204 +H -3.653161 -0.096826 -1.373695 +H -4.508420 -0.163014 0.176811 +H -3.655538 1.315525 -0.299037 +H -2.368470 -1.392083 0.339494 +H -2.370834 0.012481 1.408228 +H -1.093304 -0.082585 -1.378602 +H -1.095666 1.321914 -0.309914 +H 0.161124 0.009945 1.417333 +H 0.163486 -1.394789 0.348465 +H 1.431238 -0.082145 -1.371569 +H 1.428880 1.320396 -0.304370 +H 2.684272 0.011964 1.421869 +H 2.686636 -1.394325 0.351818 diff --git a/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-N.pdb b/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..367d9eaeeb6a54d7359dd7ab04fcd4b0fad94c8d --- /dev/null +++ b/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 -3.085 0.401 0.185 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.927 0.899 -0.639 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.742 -0.068 -0.650 1.00 0.00 C +HETATM 4 C4 UNL 1 0.019 -0.071 0.680 1.00 0.00 C +HETATM 5 C5 UNL 1 1.149 -1.105 0.731 1.00 0.00 C +HETATM 6 C6 UNL 1 2.252 -0.938 -0.317 1.00 0.00 C +HETATM 7 C7 UNL 1 2.970 0.400 -0.236 1.00 0.00 C +HETATM 8 O1 UNL 1 -3.256 -0.722 0.626 1.00 0.00 O +HETATM 9 O2 UNL 1 -4.006 1.363 0.390 1.00 0.00 O +HETATM 10 H1 UNL 1 -2.293 1.029 -1.664 1.00 0.00 H +HETATM 11 H2 UNL 1 -1.609 1.875 -0.256 1.00 0.00 H +HETATM 12 H3 UNL 1 -1.083 -1.083 -0.886 1.00 0.00 H +HETATM 13 H4 UNL 1 -0.064 0.240 -1.454 1.00 0.00 H +HETATM 14 H5 UNL 1 0.417 0.930 0.882 1.00 0.00 H +HETATM 15 H6 UNL 1 -0.675 -0.295 1.500 1.00 0.00 H +HETATM 16 H7 UNL 1 1.603 -1.071 1.729 1.00 0.00 H +HETATM 17 H8 UNL 1 0.717 -2.108 0.624 1.00 0.00 H +HETATM 18 H9 UNL 1 1.845 -1.075 -1.325 1.00 0.00 H +HETATM 19 H10 UNL 1 2.988 -1.738 -0.171 1.00 0.00 H +HETATM 20 H11 UNL 1 3.367 0.573 0.769 1.00 0.00 H +HETATM 21 H12 UNL 1 2.305 1.229 -0.494 1.00 0.00 H +HETATM 22 H13 UNL 1 3.810 0.418 -0.939 1.00 0.00 H +HETATM 23 H14 UNL 1 -4.701 0.917 0.916 1.00 0.00 H +CONECT 1 2 8 8 9 +CONECT 2 3 10 11 +CONECT 3 4 12 13 +CONECT 4 5 14 15 +CONECT 5 6 16 17 +CONECT 6 7 18 19 +CONECT 7 20 21 22 +CONECT 9 23 +END diff --git a/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-N.sdf b/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..796becd9946262540d6e51291c7f604dc149e81c --- /dev/null +++ b/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-N.sdf @@ -0,0 +1,50 @@ + + RDKit 3D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + -3.0848 0.4005 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9272 0.8987 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7424 -0.0679 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0188 -0.0712 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1490 -1.1046 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2517 -0.9377 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9705 0.3998 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2561 -0.7222 0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0055 1.3634 0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2925 1.0291 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6090 1.8745 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0834 -1.0829 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0644 0.2398 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4168 0.9300 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6745 -0.2946 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6026 -1.0708 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7174 -2.1077 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8450 -1.0747 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9878 -1.7376 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3668 0.5727 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3052 1.2288 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8099 0.4181 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7014 0.9166 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 1 8 2 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 + 7 22 1 0 + 9 23 1 0 +M END diff --git a/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-N.xyz b/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..388d25396de90e206e08f4644e81985f595c62b0 --- /dev/null +++ b/structures_3d/MNWFXJYAOYHMED-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C -3.084803 0.400519 0.185010 +C -1.927235 0.898707 -0.639227 +C -0.742412 -0.067875 -0.649753 +C 0.018807 -0.071192 0.680152 +C 1.148964 -1.104642 0.730849 +C 2.251663 -0.937699 -0.317344 +C 2.970490 0.399759 -0.236147 +O -3.256149 -0.722249 0.626423 +O -4.005516 1.363421 0.389804 +H -2.292515 1.029051 -1.664101 +H -1.608960 1.874512 -0.256029 +H -1.083433 -1.082907 -0.886107 +H -0.064446 0.239816 -1.453918 +H 0.416799 0.929998 0.881817 +H -0.674546 -0.294600 1.499810 +H 1.602581 -1.070840 1.729396 +H 0.717390 -2.107659 0.623613 +H 1.845039 -1.074735 -1.325204 +H 2.987843 -1.737592 -0.171438 +H 3.366767 0.572712 0.769371 +H 2.305150 1.228828 -0.494350 +H 3.809877 0.418114 -0.938720 +H -4.701356 0.916551 0.916091 diff --git a/structures_3d/MNZMMCVIXORAQL-UHFFFAOYSA-N.pdb b/structures_3d/MNZMMCVIXORAQL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8deeb2cf7a97acffa692626a08e08bd66a2f32c --- /dev/null +++ b/structures_3d/MNZMMCVIXORAQL-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 1.946 -1.579 0.321 1.00 0.00 C +HETATM 2 C2 UNL 1 0.560 -1.741 0.288 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.285 -0.641 0.064 1.00 0.00 C +HETATM 4 C4 UNL 1 0.285 0.641 -0.129 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.560 1.741 -0.353 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.946 1.579 -0.386 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.494 0.319 -0.195 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.681 -0.789 0.029 1.00 0.00 C +HETATM 9 O1 UNL 1 -3.853 0.207 -0.236 1.00 0.00 O +HETATM 10 C9 UNL 1 1.681 0.789 -0.094 1.00 0.00 C +HETATM 11 C10 UNL 1 2.494 -0.319 0.130 1.00 0.00 C +HETATM 12 O2 UNL 1 3.853 -0.207 0.171 1.00 0.00 O +HETATM 13 H1 UNL 1 2.593 -2.433 0.495 1.00 0.00 H +HETATM 14 H2 UNL 1 0.146 -2.735 0.439 1.00 0.00 H +HETATM 15 H3 UNL 1 -0.146 2.735 -0.504 1.00 0.00 H +HETATM 16 H4 UNL 1 -2.593 2.433 -0.560 1.00 0.00 H +HETATM 17 H5 UNL 1 -2.123 -1.770 0.176 1.00 0.00 H +HETATM 18 H6 UNL 1 -4.094 -0.722 -0.088 1.00 0.00 H +HETATM 19 H7 UNL 1 2.123 1.770 -0.241 1.00 0.00 H +HETATM 20 H8 UNL 1 4.094 0.722 0.023 1.00 0.00 H +CONECT 1 2 11 11 13 +CONECT 2 3 3 14 +CONECT 3 4 8 +CONECT 4 5 10 10 +CONECT 5 6 6 15 +CONECT 6 7 16 +CONECT 7 8 8 9 +CONECT 8 17 +CONECT 9 18 +CONECT 10 11 19 +CONECT 11 12 +CONECT 12 20 +END diff --git a/structures_3d/MNZMMCVIXORAQL-UHFFFAOYSA-N.sdf b/structures_3d/MNZMMCVIXORAQL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e832ed65ebaad9192ecc886b26afbfbf23b75d0f --- /dev/null +++ b/structures_3d/MNZMMCVIXORAQL-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 1.9455 -1.5788 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5601 -1.7411 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2848 -0.6415 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2848 0.6415 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5601 1.7411 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9455 1.5788 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4943 0.3187 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6814 -0.7893 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8531 0.2074 -0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6814 0.7893 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4943 -0.3187 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8531 -0.2074 0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5931 -2.4335 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1461 -2.7353 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1461 2.7353 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5931 2.4335 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1227 -1.7704 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0938 -0.7218 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1227 1.7704 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0938 0.7218 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 4 10 2 0 + 10 11 1 0 + 11 12 1 0 + 11 1 2 0 + 8 3 1 0 + 1 13 1 0 + 2 14 1 0 + 5 15 1 0 + 6 16 1 0 + 8 17 1 0 + 9 18 1 0 + 10 19 1 0 + 12 20 1 0 +M END diff --git a/structures_3d/MNZMMCVIXORAQL-UHFFFAOYSA-N.xyz b/structures_3d/MNZMMCVIXORAQL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8b8a9f00bed0b79a9366af29fe10298e14d50adc --- /dev/null +++ b/structures_3d/MNZMMCVIXORAQL-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 1.945520 -1.578823 0.320916 +C 0.560071 -1.741087 0.288206 +C -0.284810 -0.641490 0.064246 +C 0.284810 0.641491 -0.129334 +C -0.560072 1.741087 -0.353296 +C -1.945520 1.578823 -0.386007 +C -2.494337 0.318688 -0.195409 +C -1.681420 -0.789260 0.028582 +O -3.853087 0.207358 -0.235629 +C 1.681420 0.789261 -0.093671 +C 2.494337 -0.318688 0.130320 +O 3.853087 -0.207358 0.170537 +H 2.593088 -2.433495 0.494593 +H 0.146070 -2.735253 0.439401 +H -0.146070 2.735253 -0.504493 +H -2.593087 2.433494 -0.559687 +H -2.122708 -1.770420 0.176375 +H -4.093768 -0.721844 -0.087945 +H 2.122709 1.770420 -0.241464 +H 4.093769 0.721843 0.022850 diff --git a/structures_3d/MOILFCKRQFQVFS-BDNRQGISSA-N.pdb b/structures_3d/MOILFCKRQFQVFS-BDNRQGISSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..60f3b4661d05115590bacd0f1c630158ac629692 --- /dev/null +++ b/structures_3d/MOILFCKRQFQVFS-BDNRQGISSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 2.706 -0.032 -0.875 1.00 0.00 C +HETATM 2 C2 UNL 1 1.411 0.140 -0.054 1.00 0.00 C +HETATM 3 C3 UNL 1 0.496 1.352 -0.487 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.036 0.425 -1.620 1.00 0.00 C +HETATM 5 C5 UNL 1 0.183 -0.726 -0.582 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.040 -0.861 0.350 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.608 0.553 0.717 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.611 1.720 0.514 1.00 0.00 C +HETATM 9 O1 UNL 1 -2.770 0.853 -0.075 1.00 0.00 O +HETATM 10 C9 UNL 1 -2.088 -1.768 -0.310 1.00 0.00 C +HETATM 11 O2 UNL 1 -0.625 -1.526 1.552 1.00 0.00 O +HETATM 12 C10 UNL 1 1.803 0.069 1.426 1.00 0.00 C +HETATM 13 H1 UNL 1 2.549 -0.003 -1.956 1.00 0.00 H +HETATM 14 H2 UNL 1 3.423 0.761 -0.633 1.00 0.00 H +HETATM 15 H3 UNL 1 3.177 -0.995 -0.646 1.00 0.00 H +HETATM 16 H4 UNL 1 1.045 2.237 -0.829 1.00 0.00 H +HETATM 17 H5 UNL 1 -1.055 0.605 -1.972 1.00 0.00 H +HETATM 18 H6 UNL 1 0.590 0.374 -2.518 1.00 0.00 H +HETATM 19 H7 UNL 1 0.483 -1.686 -1.020 1.00 0.00 H +HETATM 20 H8 UNL 1 -1.950 0.553 1.759 1.00 0.00 H +HETATM 21 H9 UNL 1 -0.161 2.004 1.471 1.00 0.00 H +HETATM 22 H10 UNL 1 -1.137 2.610 0.149 1.00 0.00 H +HETATM 23 H11 UNL 1 -3.186 1.640 0.316 1.00 0.00 H +HETATM 24 H12 UNL 1 -2.421 -1.382 -1.278 1.00 0.00 H +HETATM 25 H13 UNL 1 -2.960 -1.891 0.342 1.00 0.00 H +HETATM 26 H14 UNL 1 -1.682 -2.772 -0.480 1.00 0.00 H +HETATM 27 H15 UNL 1 -0.293 -2.406 1.304 1.00 0.00 H +HETATM 28 H16 UNL 1 0.968 0.229 2.111 1.00 0.00 H +HETATM 29 H17 UNL 1 2.234 -0.910 1.663 1.00 0.00 H +HETATM 30 H18 UNL 1 2.552 0.832 1.663 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 5 12 +CONECT 3 4 8 16 +CONECT 4 5 17 18 +CONECT 5 6 19 +CONECT 6 7 10 11 +CONECT 7 8 9 20 +CONECT 8 21 22 +CONECT 9 23 +CONECT 10 24 25 26 +CONECT 11 27 +CONECT 12 28 29 30 +END diff --git a/structures_3d/MOILFCKRQFQVFS-BDNRQGISSA-N.sdf b/structures_3d/MOILFCKRQFQVFS-BDNRQGISSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9b23ef5d86f49d283d15a3b89c72a3ea67dbf4b8 --- /dev/null +++ b/structures_3d/MOILFCKRQFQVFS-BDNRQGISSA-N.sdf @@ -0,0 +1,66 @@ + + RDKit 3D + + 30 31 0 0 0 0 0 0 0 0999 V2000 + 2.7062 -0.0324 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4108 0.1402 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4965 1.3523 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0355 0.4248 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1835 -0.7256 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0400 -0.8607 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6076 0.5535 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6106 1.7197 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7696 0.8528 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0875 -1.7678 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6255 -1.5257 1.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8026 0.0688 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5489 -0.0032 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4225 0.7607 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1773 -0.9951 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0450 2.2367 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0552 0.6048 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5896 0.3739 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4834 -1.6855 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9499 0.5531 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1606 2.0039 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1373 2.6100 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1860 1.6403 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4207 -1.3816 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9595 -1.8915 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6822 -2.7724 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2934 -2.4058 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9681 0.2291 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2345 -0.9098 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5522 0.8324 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 6 10 1 0 + 6 11 1 0 + 2 12 1 0 + 5 2 1 0 + 8 3 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 7 20 1 0 + 8 21 1 0 + 8 22 1 0 + 9 23 1 0 + 10 24 1 0 + 10 25 1 0 + 10 26 1 0 + 11 27 1 0 + 12 28 1 0 + 12 29 1 0 + 12 30 1 0 +M END diff --git a/structures_3d/MOILFCKRQFQVFS-BDNRQGISSA-N.xyz b/structures_3d/MOILFCKRQFQVFS-BDNRQGISSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..df3e5e34199746d44983755e7f34efc3f2dc5499 --- /dev/null +++ b/structures_3d/MOILFCKRQFQVFS-BDNRQGISSA-N.xyz @@ -0,0 +1,32 @@ +30 + +C 2.706240 -0.032416 -0.874944 +C 1.410763 0.140194 -0.053534 +C 0.496452 1.352342 -0.487232 +C -0.035514 0.424798 -1.620377 +C 0.183472 -0.725568 -0.582327 +C -1.039956 -0.860718 0.349936 +C -1.607631 0.553483 0.716518 +C -0.610553 1.719714 0.514179 +O -2.769568 0.852788 -0.075354 +C -2.087516 -1.767752 -0.309921 +O -0.625452 -1.525719 1.551597 +C 1.802551 0.068777 1.425868 +H 2.548920 -0.003199 -1.955742 +H 3.422524 0.760672 -0.632510 +H 3.177326 -0.995108 -0.646292 +H 1.044956 2.236708 -0.828868 +H -1.055171 0.604824 -1.972183 +H 0.589557 0.373871 -2.518087 +H 0.483396 -1.685538 -1.019706 +H -1.949873 0.553132 1.758550 +H -0.160578 2.003909 1.471355 +H -1.137347 2.610047 0.149003 +H -3.185950 1.640281 0.315808 +H -2.420699 -1.381558 -1.278395 +H -2.959535 -1.891484 0.342053 +H -1.682196 -2.772372 -0.479921 +H -0.293430 -2.405815 1.303570 +H 0.968115 0.229134 2.110832 +H 2.234469 -0.909825 1.663273 +H 2.552225 0.832397 1.662851 diff --git a/structures_3d/MOILFCKRQFQVFS-OORONAJNSA-N.pdb b/structures_3d/MOILFCKRQFQVFS-OORONAJNSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..60f3b4661d05115590bacd0f1c630158ac629692 --- /dev/null +++ b/structures_3d/MOILFCKRQFQVFS-OORONAJNSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 2.706 -0.032 -0.875 1.00 0.00 C +HETATM 2 C2 UNL 1 1.411 0.140 -0.054 1.00 0.00 C +HETATM 3 C3 UNL 1 0.496 1.352 -0.487 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.036 0.425 -1.620 1.00 0.00 C +HETATM 5 C5 UNL 1 0.183 -0.726 -0.582 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.040 -0.861 0.350 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.608 0.553 0.717 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.611 1.720 0.514 1.00 0.00 C +HETATM 9 O1 UNL 1 -2.770 0.853 -0.075 1.00 0.00 O +HETATM 10 C9 UNL 1 -2.088 -1.768 -0.310 1.00 0.00 C +HETATM 11 O2 UNL 1 -0.625 -1.526 1.552 1.00 0.00 O +HETATM 12 C10 UNL 1 1.803 0.069 1.426 1.00 0.00 C +HETATM 13 H1 UNL 1 2.549 -0.003 -1.956 1.00 0.00 H +HETATM 14 H2 UNL 1 3.423 0.761 -0.633 1.00 0.00 H +HETATM 15 H3 UNL 1 3.177 -0.995 -0.646 1.00 0.00 H +HETATM 16 H4 UNL 1 1.045 2.237 -0.829 1.00 0.00 H +HETATM 17 H5 UNL 1 -1.055 0.605 -1.972 1.00 0.00 H +HETATM 18 H6 UNL 1 0.590 0.374 -2.518 1.00 0.00 H +HETATM 19 H7 UNL 1 0.483 -1.686 -1.020 1.00 0.00 H +HETATM 20 H8 UNL 1 -1.950 0.553 1.759 1.00 0.00 H +HETATM 21 H9 UNL 1 -0.161 2.004 1.471 1.00 0.00 H +HETATM 22 H10 UNL 1 -1.137 2.610 0.149 1.00 0.00 H +HETATM 23 H11 UNL 1 -3.186 1.640 0.316 1.00 0.00 H +HETATM 24 H12 UNL 1 -2.421 -1.382 -1.278 1.00 0.00 H +HETATM 25 H13 UNL 1 -2.960 -1.891 0.342 1.00 0.00 H +HETATM 26 H14 UNL 1 -1.682 -2.772 -0.480 1.00 0.00 H +HETATM 27 H15 UNL 1 -0.293 -2.406 1.304 1.00 0.00 H +HETATM 28 H16 UNL 1 0.968 0.229 2.111 1.00 0.00 H +HETATM 29 H17 UNL 1 2.234 -0.910 1.663 1.00 0.00 H +HETATM 30 H18 UNL 1 2.552 0.832 1.663 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 5 12 +CONECT 3 4 8 16 +CONECT 4 5 17 18 +CONECT 5 6 19 +CONECT 6 7 10 11 +CONECT 7 8 9 20 +CONECT 8 21 22 +CONECT 9 23 +CONECT 10 24 25 26 +CONECT 11 27 +CONECT 12 28 29 30 +END diff --git a/structures_3d/MOILFCKRQFQVFS-OORONAJNSA-N.sdf b/structures_3d/MOILFCKRQFQVFS-OORONAJNSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9b23ef5d86f49d283d15a3b89c72a3ea67dbf4b8 --- /dev/null +++ b/structures_3d/MOILFCKRQFQVFS-OORONAJNSA-N.sdf @@ -0,0 +1,66 @@ + + RDKit 3D + + 30 31 0 0 0 0 0 0 0 0999 V2000 + 2.7062 -0.0324 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4108 0.1402 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4965 1.3523 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0355 0.4248 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1835 -0.7256 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0400 -0.8607 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6076 0.5535 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6106 1.7197 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7696 0.8528 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0875 -1.7678 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6255 -1.5257 1.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8026 0.0688 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5489 -0.0032 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4225 0.7607 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1773 -0.9951 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0450 2.2367 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0552 0.6048 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5896 0.3739 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4834 -1.6855 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9499 0.5531 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1606 2.0039 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1373 2.6100 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1860 1.6403 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4207 -1.3816 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9595 -1.8915 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6822 -2.7724 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2934 -2.4058 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9681 0.2291 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2345 -0.9098 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5522 0.8324 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 6 10 1 0 + 6 11 1 0 + 2 12 1 0 + 5 2 1 0 + 8 3 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 7 20 1 0 + 8 21 1 0 + 8 22 1 0 + 9 23 1 0 + 10 24 1 0 + 10 25 1 0 + 10 26 1 0 + 11 27 1 0 + 12 28 1 0 + 12 29 1 0 + 12 30 1 0 +M END diff --git a/structures_3d/MOILFCKRQFQVFS-OORONAJNSA-N.xyz b/structures_3d/MOILFCKRQFQVFS-OORONAJNSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..df3e5e34199746d44983755e7f34efc3f2dc5499 --- /dev/null +++ b/structures_3d/MOILFCKRQFQVFS-OORONAJNSA-N.xyz @@ -0,0 +1,32 @@ +30 + +C 2.706240 -0.032416 -0.874944 +C 1.410763 0.140194 -0.053534 +C 0.496452 1.352342 -0.487232 +C -0.035514 0.424798 -1.620377 +C 0.183472 -0.725568 -0.582327 +C -1.039956 -0.860718 0.349936 +C -1.607631 0.553483 0.716518 +C -0.610553 1.719714 0.514179 +O -2.769568 0.852788 -0.075354 +C -2.087516 -1.767752 -0.309921 +O -0.625452 -1.525719 1.551597 +C 1.802551 0.068777 1.425868 +H 2.548920 -0.003199 -1.955742 +H 3.422524 0.760672 -0.632510 +H 3.177326 -0.995108 -0.646292 +H 1.044956 2.236708 -0.828868 +H -1.055171 0.604824 -1.972183 +H 0.589557 0.373871 -2.518087 +H 0.483396 -1.685538 -1.019706 +H -1.949873 0.553132 1.758550 +H -0.160578 2.003909 1.471355 +H -1.137347 2.610047 0.149003 +H -3.185950 1.640281 0.315808 +H -2.420699 -1.381558 -1.278395 +H -2.959535 -1.891484 0.342053 +H -1.682196 -2.772372 -0.479921 +H -0.293430 -2.405815 1.303570 +H 0.968115 0.229134 2.110832 +H 2.234469 -0.909825 1.663273 +H 2.552225 0.832397 1.662851 diff --git a/structures_3d/MORDJPGOOHLSRC-UHFFFAOYSA-N.pdb b/structures_3d/MORDJPGOOHLSRC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..70c6087e810f7138ec28c1cae6d6307bfc8f2fd0 --- /dev/null +++ b/structures_3d/MORDJPGOOHLSRC-UHFFFAOYSA-N.pdb @@ -0,0 +1,200 @@ +HETATM 1 O1 UNL 1 -1.397 5.143 3.245 1.00 0.00 O +HETATM 2 C1 UNL 1 -1.361 5.087 2.028 1.00 0.00 C +HETATM 3 N1 UNL 1 -0.212 5.134 1.239 1.00 0.00 N +HETATM 4 C2 UNL 1 1.082 5.443 1.795 1.00 0.00 C +HETATM 5 N2 UNL 1 2.184 4.676 1.269 1.00 0.00 N +HETATM 6 C3 UNL 1 3.153 4.100 2.091 1.00 0.00 C +HETATM 7 O2 UNL 1 3.122 4.046 3.308 1.00 0.00 O +HETATM 8 N3 UNL 1 4.202 3.668 1.283 1.00 0.00 N +HETATM 9 C4 UNL 1 4.128 4.276 -0.013 1.00 0.00 C +HETATM 10 C5 UNL 1 2.647 4.738 -0.086 1.00 0.00 C +HETATM 11 N4 UNL 1 2.057 3.813 -1.021 1.00 0.00 N +HETATM 12 C6 UNL 1 0.761 3.215 -0.853 1.00 0.00 C +HETATM 13 N5 UNL 1 -0.340 4.125 -0.982 1.00 0.00 N +HETATM 14 C7 UNL 1 -0.559 5.277 -0.148 1.00 0.00 C +HETATM 15 C8 UNL 1 -2.106 5.428 -0.150 1.00 0.00 C +HETATM 16 N6 UNL 1 -2.467 5.044 1.186 1.00 0.00 N +HETATM 17 C9 UNL 1 -3.800 4.767 1.645 1.00 0.00 C +HETATM 18 N7 UNL 1 -4.250 3.441 1.304 1.00 0.00 N +HETATM 19 C10 UNL 1 -3.724 2.290 1.864 1.00 0.00 C +HETATM 20 O3 UNL 1 -2.849 2.251 2.711 1.00 0.00 O +HETATM 21 N8 UNL 1 -4.337 1.173 1.279 1.00 0.00 N +HETATM 22 C11 UNL 1 -5.330 1.592 0.319 1.00 0.00 C +HETATM 23 C12 UNL 1 -5.104 3.127 0.204 1.00 0.00 C +HETATM 24 N9 UNL 1 -4.550 3.269 -1.113 1.00 0.00 N +HETATM 25 C13 UNL 1 -3.907 4.438 -1.634 1.00 0.00 C +HETATM 26 N10 UNL 1 -2.544 4.564 -1.196 1.00 0.00 N +HETATM 27 C14 UNL 1 -1.528 3.701 -1.575 1.00 0.00 C +HETATM 28 O4 UNL 1 -1.657 2.718 -2.286 1.00 0.00 O +HETATM 29 C15 UNL 1 -4.795 2.136 -1.880 1.00 0.00 C +HETATM 30 O5 UNL 1 -4.732 2.072 -3.096 1.00 0.00 O +HETATM 31 N11 UNL 1 -5.186 1.112 -1.024 1.00 0.00 N +HETATM 32 C16 UNL 1 -5.722 -0.134 -1.501 1.00 0.00 C +HETATM 33 N12 UNL 1 -5.047 -1.297 -0.992 1.00 0.00 N +HETATM 34 C17 UNL 1 -5.173 -1.793 0.335 1.00 0.00 C +HETATM 35 N13 UNL 1 -4.297 -1.264 1.341 1.00 0.00 N +HETATM 36 C18 UNL 1 -3.564 -0.034 1.180 1.00 0.00 C +HETATM 37 C19 UNL 1 -3.609 -2.315 1.969 1.00 0.00 C +HETATM 38 O6 UNL 1 -2.764 -2.194 2.839 1.00 0.00 O +HETATM 39 N14 UNL 1 -3.967 -3.519 1.388 1.00 0.00 N +HETATM 40 C20 UNL 1 -4.766 -3.301 0.217 1.00 0.00 C +HETATM 41 N15 UNL 1 -4.085 -3.338 -1.053 1.00 0.00 N +HETATM 42 C21 UNL 1 -4.425 -2.227 -1.817 1.00 0.00 C +HETATM 43 O7 UNL 1 -4.232 -2.111 -3.013 1.00 0.00 O +HETATM 44 C22 UNL 1 -3.419 -4.495 -1.595 1.00 0.00 C +HETATM 45 N16 UNL 1 -2.021 -4.515 -1.263 1.00 0.00 N +HETATM 46 C23 UNL 1 -1.497 -4.059 -0.007 1.00 0.00 C +HETATM 47 N17 UNL 1 -1.951 -4.829 1.115 1.00 0.00 N +HETATM 48 C24 UNL 1 -3.270 -4.746 1.679 1.00 0.00 C +HETATM 49 C25 UNL 1 -0.934 -5.617 1.637 1.00 0.00 C +HETATM 50 O8 UNL 1 -1.048 -6.414 2.555 1.00 0.00 O +HETATM 51 N18 UNL 1 0.232 -5.347 0.933 1.00 0.00 N +HETATM 52 C26 UNL 1 0.009 -4.362 -0.091 1.00 0.00 C +HETATM 53 N19 UNL 1 0.193 -4.868 -1.419 1.00 0.00 N +HETATM 54 C27 UNL 1 -1.023 -5.059 -2.060 1.00 0.00 C +HETATM 55 O9 UNL 1 -1.185 -5.618 -3.131 1.00 0.00 O +HETATM 56 C28 UNL 1 1.463 -5.303 -1.928 1.00 0.00 C +HETATM 57 N20 UNL 1 2.553 -4.527 -1.392 1.00 0.00 N +HETATM 58 C29 UNL 1 3.202 -3.533 -2.116 1.00 0.00 C +HETATM 59 O10 UNL 1 2.957 -3.215 -3.266 1.00 0.00 O +HETATM 60 N21 UNL 1 4.203 -2.999 -1.312 1.00 0.00 N +HETATM 61 C30 UNL 1 5.224 -2.113 -1.805 1.00 0.00 C +HETATM 62 N22 UNL 1 5.223 -0.810 -1.199 1.00 0.00 N +HETATM 63 C31 UNL 1 5.536 -0.555 0.180 1.00 0.00 C +HETATM 64 C32 UNL 1 5.943 0.950 0.215 1.00 0.00 C +HETATM 65 N23 UNL 1 5.201 1.496 1.304 1.00 0.00 N +HETATM 66 C33 UNL 1 5.284 2.858 1.761 1.00 0.00 C +HETATM 67 C34 UNL 1 4.250 0.598 1.756 1.00 0.00 C +HETATM 68 O11 UNL 1 3.372 0.844 2.564 1.00 0.00 O +HETATM 69 N24 UNL 1 4.448 -0.629 1.119 1.00 0.00 N +HETATM 70 C35 UNL 1 3.361 -1.563 1.066 1.00 0.00 C +HETATM 71 N25 UNL 1 3.716 -2.961 1.096 1.00 0.00 N +HETATM 72 C36 UNL 1 4.261 -3.667 -0.047 1.00 0.00 C +HETATM 73 C37 UNL 1 3.318 -4.888 -0.223 1.00 0.00 C +HETATM 74 N26 UNL 1 2.621 -4.958 1.026 1.00 0.00 N +HETATM 75 C38 UNL 1 2.794 -3.792 1.758 1.00 0.00 C +HETATM 76 O12 UNL 1 2.161 -3.503 2.759 1.00 0.00 O +HETATM 77 C39 UNL 1 1.527 -5.857 1.301 1.00 0.00 C +HETATM 78 N27 UNL 1 5.596 1.412 -1.099 1.00 0.00 N +HETATM 79 C40 UNL 1 5.520 2.783 -1.519 1.00 0.00 C +HETATM 80 N28 UNL 1 4.285 3.419 -1.141 1.00 0.00 N +HETATM 81 C41 UNL 1 3.049 3.060 -1.658 1.00 0.00 C +HETATM 82 O13 UNL 1 2.856 2.207 -2.505 1.00 0.00 O +HETATM 83 C42 UNL 1 5.375 0.346 -1.961 1.00 0.00 C +HETATM 84 O14 UNL 1 5.382 0.406 -3.179 1.00 0.00 O +HETATM 85 O15 UNL 1 -6.486 -1.610 0.808 1.00 0.00 O +HETATM 86 H1 UNL 1 1.042 5.313 2.882 1.00 0.00 H +HETATM 87 H2 UNL 1 1.286 6.504 1.613 1.00 0.00 H +HETATM 88 H3 UNL 1 4.827 5.119 -0.058 1.00 0.00 H +HETATM 89 H4 UNL 1 2.560 5.754 -0.486 1.00 0.00 H +HETATM 90 H5 UNL 1 0.640 2.412 -1.588 1.00 0.00 H +HETATM 91 H6 UNL 1 0.711 2.725 0.126 1.00 0.00 H +HETATM 92 H7 UNL 1 -0.064 6.149 -0.591 1.00 0.00 H +HETATM 93 H8 UNL 1 -2.421 6.461 -0.332 1.00 0.00 H +HETATM 94 H9 UNL 1 -3.822 4.843 2.738 1.00 0.00 H +HETATM 95 H10 UNL 1 -4.492 5.514 1.240 1.00 0.00 H +HETATM 96 H11 UNL 1 -6.326 1.360 0.713 1.00 0.00 H +HETATM 97 H12 UNL 1 -6.042 3.689 0.265 1.00 0.00 H +HETATM 98 H13 UNL 1 -3.888 4.378 -2.728 1.00 0.00 H +HETATM 99 H14 UNL 1 -4.478 5.330 -1.355 1.00 0.00 H +HETATM 100 H15 UNL 1 -5.675 -0.147 -2.595 1.00 0.00 H +HETATM 101 H16 UNL 1 -6.785 -0.181 -1.237 1.00 0.00 H +HETATM 102 H17 UNL 1 -2.776 0.002 1.941 1.00 0.00 H +HETATM 103 H18 UNL 1 -3.024 -0.047 0.224 1.00 0.00 H +HETATM 104 H19 UNL 1 -5.628 -3.976 0.202 1.00 0.00 H +HETATM 105 H20 UNL 1 -3.888 -5.402 -1.197 1.00 0.00 H +HETATM 106 H21 UNL 1 -3.525 -4.519 -2.685 1.00 0.00 H +HETATM 107 H22 UNL 1 -1.668 -2.986 0.126 1.00 0.00 H +HETATM 108 H23 UNL 1 -3.184 -4.848 2.767 1.00 0.00 H +HETATM 109 H24 UNL 1 -3.863 -5.592 1.315 1.00 0.00 H +HETATM 110 H25 UNL 1 0.595 -3.454 0.082 1.00 0.00 H +HETATM 111 H26 UNL 1 1.446 -5.230 -3.021 1.00 0.00 H +HETATM 112 H27 UNL 1 1.606 -6.358 -1.669 1.00 0.00 H +HETATM 113 H28 UNL 1 5.108 -2.008 -2.889 1.00 0.00 H +HETATM 114 H29 UNL 1 6.204 -2.574 -1.634 1.00 0.00 H +HETATM 115 H30 UNL 1 6.352 -1.203 0.517 1.00 0.00 H +HETATM 116 H31 UNL 1 7.019 1.082 0.376 1.00 0.00 H +HETATM 117 H32 UNL 1 5.256 2.834 2.857 1.00 0.00 H +HETATM 118 H33 UNL 1 6.239 3.299 1.457 1.00 0.00 H +HETATM 119 H34 UNL 1 2.699 -1.354 1.914 1.00 0.00 H +HETATM 120 H35 UNL 1 2.752 -1.357 0.176 1.00 0.00 H +HETATM 121 H36 UNL 1 5.284 -3.981 0.190 1.00 0.00 H +HETATM 122 H37 UNL 1 3.867 -5.815 -0.421 1.00 0.00 H +HETATM 123 H38 UNL 1 1.696 -6.798 0.767 1.00 0.00 H +HETATM 124 H39 UNL 1 1.523 -6.080 2.374 1.00 0.00 H +HETATM 125 H40 UNL 1 5.578 2.823 -2.612 1.00 0.00 H +HETATM 126 H41 UNL 1 6.371 3.341 -1.113 1.00 0.00 H +HETATM 127 H42 UNL 1 -6.344 -1.326 1.729 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 16 +CONECT 3 4 14 +CONECT 4 5 86 87 +CONECT 5 6 10 +CONECT 6 7 7 8 +CONECT 8 9 66 +CONECT 9 10 80 88 +CONECT 10 11 89 +CONECT 11 12 81 +CONECT 12 13 90 91 +CONECT 13 14 27 +CONECT 14 15 92 +CONECT 15 16 26 93 +CONECT 16 17 +CONECT 17 18 94 95 +CONECT 18 19 23 +CONECT 19 20 20 21 +CONECT 21 22 36 +CONECT 22 23 31 96 +CONECT 23 24 97 +CONECT 24 25 29 +CONECT 25 26 98 99 +CONECT 26 27 +CONECT 27 28 28 +CONECT 29 30 30 31 +CONECT 31 32 +CONECT 32 33 100 101 +CONECT 33 34 42 +CONECT 34 35 40 85 +CONECT 35 36 37 +CONECT 36 102 103 +CONECT 37 38 38 39 +CONECT 39 40 48 +CONECT 40 41 104 +CONECT 41 42 44 +CONECT 42 43 43 +CONECT 44 45 105 106 +CONECT 45 46 54 +CONECT 46 47 52 107 +CONECT 47 48 49 +CONECT 48 108 109 +CONECT 49 50 50 51 +CONECT 51 52 77 +CONECT 52 53 110 +CONECT 53 54 56 +CONECT 54 55 55 +CONECT 56 57 111 112 +CONECT 57 58 73 +CONECT 58 59 59 60 +CONECT 60 61 72 +CONECT 61 62 113 114 +CONECT 62 63 83 +CONECT 63 64 69 115 +CONECT 64 65 78 116 +CONECT 65 66 67 +CONECT 66 117 118 +CONECT 67 68 68 69 +CONECT 69 70 +CONECT 70 71 119 120 +CONECT 71 72 75 +CONECT 72 73 121 +CONECT 73 74 122 +CONECT 74 75 77 +CONECT 75 76 76 +CONECT 77 123 124 +CONECT 78 79 83 +CONECT 79 80 125 126 +CONECT 80 81 +CONECT 81 82 82 +CONECT 83 84 84 +CONECT 85 127 +END diff --git a/structures_3d/MORDJPGOOHLSRC-UHFFFAOYSA-N.sdf b/structures_3d/MORDJPGOOHLSRC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1c29d062c6e0d196265c8486a42cf92c97a29942 --- /dev/null +++ b/structures_3d/MORDJPGOOHLSRC-UHFFFAOYSA-N.sdf @@ -0,0 +1,280 @@ + + RDKit 3D + +127148 0 0 0 0 0 0 0 0999 V2000 + -1.3971 5.1434 3.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3612 5.0866 2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2120 5.1343 1.2386 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0815 5.4426 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1845 4.6762 1.2694 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1531 4.1002 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1219 4.0461 3.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2016 3.6675 1.2835 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1279 4.2765 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6471 4.7379 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0570 3.8128 -1.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7606 3.2155 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3400 4.1253 -0.9821 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5587 5.2772 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1058 5.4277 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4670 5.0442 1.1862 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7999 4.7673 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2497 3.4410 1.3039 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7241 2.2896 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8488 2.2515 2.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3371 1.1732 1.2789 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3300 1.5924 0.3193 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.1038 3.1272 0.2041 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.5503 3.2686 -1.1134 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9074 4.4376 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5439 4.5636 -1.1964 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5280 3.7008 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6568 2.7185 -2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7946 2.1356 -1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7321 2.0716 -3.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1856 1.1121 -1.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7222 -0.1337 -1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0472 -1.2968 -0.9923 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1728 -1.7929 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2973 -1.2644 1.3411 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5638 -0.0344 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6087 -2.3147 1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7637 -2.1938 2.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9666 -3.5190 1.3878 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7660 -3.3008 0.2175 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.0848 -3.3380 -1.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4246 -2.2271 -1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2321 -2.1113 -3.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4191 -4.4954 -1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0209 -4.5149 -1.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4968 -4.0589 -0.0066 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9511 -4.8295 1.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2697 -4.7464 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9338 -5.6173 1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0484 -6.4137 2.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2322 -5.3469 0.9329 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0091 -4.3622 -0.0907 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1935 -4.8680 -1.4188 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0230 -5.0588 -2.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1855 -5.6177 -3.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4635 -5.3028 -1.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5531 -4.5270 -1.3925 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2019 -3.5326 -2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9570 -3.2151 -3.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2029 -2.9989 -1.3125 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2240 -2.1127 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2229 -0.8097 -1.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5356 -0.5553 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9434 0.9498 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2008 1.4960 1.3039 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2839 2.8578 1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2498 0.5976 1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3716 0.8438 2.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4482 -0.6286 1.1188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3609 -1.5630 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7164 -2.9613 1.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2612 -3.6666 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3181 -4.8880 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6206 -4.9579 1.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7943 -3.7922 1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1611 -3.5029 2.7587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5270 -5.8569 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5956 1.4122 -1.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5204 2.7826 -1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2851 3.4188 -1.1412 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0495 3.0602 -1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8561 2.2070 -2.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3749 0.3462 -1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3817 0.4056 -3.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4864 -1.6098 0.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0416 5.3130 2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2856 6.5044 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8267 5.1193 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5602 5.7537 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6400 2.4118 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7110 2.7247 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0637 6.1487 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4211 6.4608 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8223 4.8427 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4916 5.5141 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3257 1.3601 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0424 3.6895 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8875 4.3779 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4778 5.3295 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6752 -0.1474 -2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7851 -0.1813 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7764 0.0022 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0241 -0.0471 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6277 -3.9764 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8884 -5.4017 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5250 -4.5187 -2.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6676 -2.9859 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1836 -4.8475 2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8628 -5.5917 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5953 -3.4541 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4460 -5.2299 -3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6056 -6.3576 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1076 -2.0079 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2039 -2.5740 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3521 -1.2032 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0191 1.0817 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2557 2.8338 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2386 3.2993 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6985 -1.3540 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7521 -1.3571 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2837 -3.9811 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8672 -5.8152 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6961 -6.7980 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5232 -6.0800 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5783 2.8233 -2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3709 3.3410 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3435 -1.3257 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 24 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 35 37 1 0 + 37 38 2 0 + 37 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 2 0 + 41 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 47 49 1 0 + 49 50 2 0 + 49 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 2 0 + 53 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 2 0 + 58 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 65 67 1 0 + 67 68 2 0 + 67 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 2 0 + 74 77 1 0 + 64 78 1 0 + 78 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 2 0 + 78 83 1 0 + 83 84 2 0 + 34 85 1 0 + 16 2 1 0 + 23 18 1 0 + 42 33 1 0 + 54 45 1 0 + 73 57 1 0 + 14 3 1 0 + 26 15 1 0 + 40 34 1 0 + 52 46 1 0 + 72 60 1 0 + 10 5 1 0 + 81 11 1 0 + 66 8 1 0 + 75 71 1 0 + 80 9 1 0 + 27 13 1 0 + 48 39 1 0 + 77 51 1 0 + 36 21 1 0 + 83 62 1 0 + 31 22 1 0 + 69 63 1 0 + 4 86 1 0 + 4 87 1 0 + 9 88 1 0 + 10 89 1 0 + 12 90 1 0 + 12 91 1 0 + 14 92 1 0 + 15 93 1 0 + 17 94 1 0 + 17 95 1 0 + 22 96 1 1 + 23 97 1 6 + 25 98 1 0 + 25 99 1 0 + 32100 1 0 + 32101 1 0 + 36102 1 0 + 36103 1 0 + 40104 1 6 + 44105 1 0 + 44106 1 0 + 46107 1 1 + 48108 1 0 + 48109 1 0 + 52110 1 1 + 56111 1 0 + 56112 1 0 + 61113 1 0 + 61114 1 0 + 63115 1 0 + 64116 1 0 + 66117 1 0 + 66118 1 0 + 70119 1 0 + 70120 1 0 + 72121 1 0 + 73122 1 0 + 77123 1 0 + 77124 1 0 + 79125 1 0 + 79126 1 0 + 85127 1 0 +M END diff --git a/structures_3d/MORDJPGOOHLSRC-UHFFFAOYSA-N.xyz b/structures_3d/MORDJPGOOHLSRC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c3bf417ae9c2a63bc138781b0e9873545b3b9776 --- /dev/null +++ b/structures_3d/MORDJPGOOHLSRC-UHFFFAOYSA-N.xyz @@ -0,0 +1,129 @@ +127 + +O -1.397082 5.143372 3.245432 +C -1.361199 5.086612 2.028039 +N -0.212030 5.134306 1.238584 +C 1.081531 5.442587 1.795472 +N 2.184491 4.676210 1.269424 +C 3.153137 4.100219 2.090791 +O 3.121939 4.046108 3.307947 +N 4.201639 3.667546 1.283464 +C 4.127877 4.276463 -0.012664 +C 2.647111 4.737949 -0.086267 +N 2.056958 3.812795 -1.020858 +C 0.760567 3.215466 -0.852943 +N -0.340022 4.125315 -0.982076 +C -0.558656 5.277223 -0.147658 +C -2.105766 5.427661 -0.149565 +N -2.467033 5.044183 1.186206 +C -3.799947 4.767331 1.644879 +N -4.249700 3.441030 1.303934 +C -3.724132 2.289558 1.863834 +O -2.848789 2.251454 2.710909 +N -4.337101 1.173205 1.278885 +C -5.330009 1.592440 0.319275 +C -5.103780 3.127186 0.204085 +N -4.550286 3.268608 -1.113387 +C -3.907387 4.437557 -1.633922 +N -2.543938 4.563581 -1.196371 +C -1.528033 3.700816 -1.575090 +O -1.656825 2.718482 -2.286386 +C -4.794603 2.135630 -1.880023 +O -4.732141 2.071563 -3.095667 +N -5.185622 1.112124 -1.024397 +C -5.722216 -0.133673 -1.500516 +N -5.047234 -1.296830 -0.992288 +C -5.172769 -1.792948 0.335266 +N -4.297266 -1.264398 1.341052 +C -3.563829 -0.034393 1.179780 +C -3.608729 -2.314681 1.968642 +O -2.763705 -2.193800 2.839263 +N -3.966603 -3.518955 1.387787 +C -4.765985 -3.300803 0.217463 +N -4.084842 -3.338017 -1.053132 +C -4.424558 -2.227105 -1.816665 +O -4.232064 -2.111309 -3.012784 +C -3.419078 -4.495436 -1.594760 +N -2.020914 -4.514851 -1.263156 +C -1.496760 -4.058913 -0.006640 +N -1.951136 -4.829491 1.115226 +C -3.269677 -4.746351 1.679465 +C -0.933755 -5.617271 1.636816 +O -1.048413 -6.413665 2.554649 +N 0.232185 -5.346857 0.932909 +C 0.009121 -4.362164 -0.090665 +N 0.193488 -4.867986 -1.418790 +C -1.023041 -5.058817 -2.060051 +O -1.185499 -5.617717 -3.131283 +C 1.463485 -5.302846 -1.927876 +N 2.553115 -4.526993 -1.392453 +C 3.201875 -3.532627 -2.116478 +O 2.956984 -3.215119 -3.265840 +N 4.202897 -2.998890 -1.312459 +C 5.224013 -2.112722 -1.804954 +N 5.222905 -0.809730 -1.198820 +C 5.535650 -0.555298 0.180133 +C 5.943377 0.949789 0.214580 +N 5.200807 1.495988 1.303939 +C 5.283926 2.857823 1.761414 +C 4.249760 0.597559 1.755559 +O 3.371574 0.843828 2.564289 +N 4.448184 -0.628629 1.118825 +C 3.360931 -1.563031 1.065884 +N 3.716439 -2.961323 1.095529 +C 4.261205 -3.666594 -0.047336 +C 3.318094 -4.888047 -0.222998 +N 2.620607 -4.957907 1.026030 +C 2.794252 -3.792250 1.757506 +O 2.161101 -3.502916 2.758734 +C 1.527008 -5.856870 1.300703 +N 5.595574 1.412154 -1.099389 +C 5.520360 2.782593 -1.518976 +N 4.285072 3.418766 -1.141200 +C 3.049487 3.060227 -1.657722 +O 2.856062 2.207047 -2.505351 +C 5.374930 0.346219 -1.961263 +O 5.381683 0.405566 -3.179127 +O -6.486414 -1.609842 0.808259 +H 1.041601 5.312980 2.882128 +H 1.285631 6.504385 1.612614 +H 4.826728 5.119331 -0.057899 +H 2.560177 5.753727 -0.486146 +H 0.639984 2.411756 -1.587851 +H 0.710999 2.724688 0.126436 +H -0.063733 6.148718 -0.590759 +H -2.421059 6.460769 -0.332205 +H -3.822324 4.842654 2.738007 +H -4.491573 5.514073 1.240030 +H -6.325746 1.360092 0.713132 +H -6.042419 3.689489 0.265419 +H -3.887535 4.377933 -2.728060 +H -4.477820 5.329550 -1.354558 +H -5.675171 -0.147443 -2.594909 +H -6.785079 -0.181296 -1.237354 +H -2.776442 0.002205 1.941227 +H -3.024064 -0.047119 0.224121 +H -5.627697 -3.976444 0.202469 +H -3.888394 -5.401694 -1.196541 +H -3.524993 -4.518653 -2.684852 +H -1.667604 -2.985925 0.125579 +H -3.183625 -4.847515 2.767369 +H -3.862839 -5.591673 1.315009 +H 0.595325 -3.454120 0.082164 +H 1.446018 -5.229918 -3.020771 +H 1.605570 -6.357595 -1.668902 +H 5.107573 -2.007888 -2.889335 +H 6.203850 -2.573986 -1.634423 +H 6.352067 -1.203247 0.517497 +H 7.019082 1.081723 0.376016 +H 5.255678 2.833816 2.856519 +H 6.238581 3.299309 1.457412 +H 2.698512 -1.353970 1.914336 +H 2.752079 -1.357076 0.176094 +H 5.283686 -3.981085 0.189746 +H 3.867202 -5.815164 -0.421174 +H 1.696101 -6.798032 0.766946 +H 1.523152 -6.079975 2.374033 +H 5.578282 2.823290 -2.612321 +H 6.370924 3.340983 -1.112541 +H -6.343521 -1.325726 1.729238 diff --git a/structures_3d/MPBVHIBUJCELCL-UHFFFAOYSA-N.pdb b/structures_3d/MPBVHIBUJCELCL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..99a1b07b62f5cbcfa9396f4c49f05cfc6c2867d5 --- /dev/null +++ b/structures_3d/MPBVHIBUJCELCL-UHFFFAOYSA-N.pdb @@ -0,0 +1,60 @@ +HETATM 1 C1 UNL 1 5.864 -0.476 -1.320 1.00 0.00 C +HETATM 2 C2 UNL 1 4.755 -1.429 -0.904 1.00 0.00 C +HETATM 3 C3 UNL 1 3.366 -0.784 -0.888 1.00 0.00 C +HETATM 4 C4 UNL 1 3.216 0.304 0.181 1.00 0.00 C +HETATM 5 C5 UNL 1 1.811 0.928 0.209 1.00 0.00 C +HETATM 6 N1 UNL 1 0.707 -0.027 0.431 1.00 0.00 N +HETATM 7 C6 UNL 1 -0.587 0.648 0.195 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.750 -0.343 0.056 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.083 0.312 -0.328 1.00 0.00 C +HETATM 10 P1 UNL 1 -3.625 1.611 0.850 1.00 0.00 P +HETATM 11 O1 UNL 1 -3.431 1.363 2.306 1.00 0.00 O +HETATM 12 O2 UNL 1 -5.106 2.061 0.426 1.00 0.00 O +HETATM 13 O3 UNL 1 -2.814 2.902 0.315 1.00 0.00 O +HETATM 14 P2 UNL 1 -4.403 -0.930 -0.532 1.00 0.00 P +HETATM 15 O4 UNL 1 -5.780 -0.355 -0.670 1.00 0.00 O +HETATM 16 O5 UNL 1 -4.008 -1.882 -1.759 1.00 0.00 O +HETATM 17 O6 UNL 1 -4.310 -1.957 0.692 1.00 0.00 O +HETATM 18 O7 UNL 1 -2.939 0.981 -1.615 1.00 0.00 O +HETATM 19 C9 UNL 1 0.771 -0.602 1.779 1.00 0.00 C +HETATM 20 H1 UNL 1 6.009 0.319 -0.583 1.00 0.00 H +HETATM 21 H2 UNL 1 5.644 -0.015 -2.289 1.00 0.00 H +HETATM 22 H3 UNL 1 6.811 -1.019 -1.411 1.00 0.00 H +HETATM 23 H4 UNL 1 4.738 -2.270 -1.607 1.00 0.00 H +HETATM 24 H5 UNL 1 4.984 -1.846 0.084 1.00 0.00 H +HETATM 25 H6 UNL 1 2.631 -1.578 -0.710 1.00 0.00 H +HETATM 26 H7 UNL 1 3.145 -0.364 -1.877 1.00 0.00 H +HETATM 27 H8 UNL 1 3.930 1.112 -0.018 1.00 0.00 H +HETATM 28 H9 UNL 1 3.479 -0.099 1.165 1.00 0.00 H +HETATM 29 H10 UNL 1 1.787 1.722 0.968 1.00 0.00 H +HETATM 30 H11 UNL 1 1.669 1.422 -0.762 1.00 0.00 H +HETATM 31 H12 UNL 1 -0.524 1.216 -0.741 1.00 0.00 H +HETATM 32 H13 UNL 1 -0.783 1.369 0.997 1.00 0.00 H +HETATM 33 H14 UNL 1 -1.897 -0.882 0.997 1.00 0.00 H +HETATM 34 H15 UNL 1 -1.489 -1.087 -0.707 1.00 0.00 H +HETATM 35 H16 UNL 1 -5.648 1.394 -0.065 1.00 0.00 H +HETATM 36 H17 UNL 1 -2.978 3.668 0.903 1.00 0.00 H +HETATM 37 H18 UNL 1 -4.743 -2.418 -2.105 1.00 0.00 H +HETATM 38 H19 UNL 1 -5.074 -2.559 0.771 1.00 0.00 H +HETATM 39 H20 UNL 1 -2.719 1.917 -1.414 1.00 0.00 H +HETATM 40 H21 UNL 1 1.708 -1.147 1.934 1.00 0.00 H +HETATM 41 H22 UNL 1 -0.018 -1.344 1.936 1.00 0.00 H +HETATM 42 H23 UNL 1 0.684 0.164 2.558 1.00 0.00 H +CONECT 1 2 20 21 22 +CONECT 2 3 23 24 +CONECT 3 4 25 26 +CONECT 4 5 27 28 +CONECT 5 6 29 30 +CONECT 6 7 19 +CONECT 7 8 31 32 +CONECT 8 9 33 34 +CONECT 9 10 14 18 +CONECT 10 11 11 12 13 +CONECT 12 35 +CONECT 13 36 +CONECT 14 15 15 16 17 +CONECT 16 37 +CONECT 17 38 +CONECT 18 39 +CONECT 19 40 41 42 +END diff --git a/structures_3d/MPBVHIBUJCELCL-UHFFFAOYSA-N.sdf b/structures_3d/MPBVHIBUJCELCL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..889db3e90cf21294e02b5c5be89ccdf34725824b --- /dev/null +++ b/structures_3d/MPBVHIBUJCELCL-UHFFFAOYSA-N.sdf @@ -0,0 +1,88 @@ + + RDKit 3D + + 42 41 0 0 0 0 0 0 0 0999 V2000 + 5.8643 -0.4757 -1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7547 -1.4286 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3664 -0.7838 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2162 0.3038 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8109 0.9285 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7065 -0.0269 0.4305 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5871 0.6479 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7497 -0.3428 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0826 0.3116 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6251 1.6114 0.8496 P 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4310 1.3629 2.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1057 2.0605 0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8141 2.9019 0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4033 -0.9301 -0.5318 P 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7801 -0.3551 -0.6697 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0079 -1.8817 -1.7587 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3101 -1.9573 0.6924 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9389 0.9806 -1.6147 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7712 -0.6022 1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0094 0.3192 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6443 -0.0154 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8106 -1.0187 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7377 -2.2697 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9835 -1.8463 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6314 -1.5776 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1452 -0.3637 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9297 1.1123 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4795 -0.0988 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7874 1.7220 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6694 1.4218 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5245 1.2160 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7831 1.3694 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8972 -0.8823 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4893 -1.0868 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6480 1.3938 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9782 3.6675 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7435 -2.4182 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0738 -2.5593 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7191 1.9167 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7075 -1.1471 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0177 -1.3436 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6843 0.1641 2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 10 13 1 0 + 9 14 1 0 + 14 15 2 0 + 14 16 1 0 + 14 17 1 0 + 9 18 1 0 + 6 19 1 0 + 1 20 1 0 + 1 21 1 0 + 1 22 1 0 + 2 23 1 0 + 2 24 1 0 + 3 25 1 0 + 3 26 1 0 + 4 27 1 0 + 4 28 1 0 + 5 29 1 0 + 5 30 1 0 + 7 31 1 0 + 7 32 1 0 + 8 33 1 0 + 8 34 1 0 + 12 35 1 0 + 13 36 1 0 + 16 37 1 0 + 17 38 1 0 + 18 39 1 0 + 19 40 1 0 + 19 41 1 0 + 19 42 1 0 +M END diff --git a/structures_3d/MPBVHIBUJCELCL-UHFFFAOYSA-N.xyz b/structures_3d/MPBVHIBUJCELCL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..31d57746763226f1c1629c4356732dbb2a20cbea --- /dev/null +++ b/structures_3d/MPBVHIBUJCELCL-UHFFFAOYSA-N.xyz @@ -0,0 +1,44 @@ +42 + +C 5.864286 -0.475704 -1.320441 +C 4.754681 -1.428591 -0.903603 +C 3.366369 -0.783821 -0.887937 +C 3.216246 0.303786 0.180915 +C 1.810891 0.928459 0.209175 +N 0.706531 -0.026880 0.430518 +C -0.587110 0.647902 0.195375 +C -1.749670 -0.342804 0.056416 +C -3.082647 0.311615 -0.327621 +P -3.625081 1.611358 0.849619 +O -3.430993 1.362883 2.305667 +O -5.105692 2.060526 0.425671 +O -2.814072 2.901896 0.315456 +P -4.403302 -0.930120 -0.531827 +O -5.780082 -0.355123 -0.669658 +O -4.007898 -1.881743 -1.758720 +O -4.310142 -1.957327 0.692400 +O -2.938920 0.980619 -1.614655 +C 0.771205 -0.602213 1.779050 +H 6.009418 0.319240 -0.583328 +H 5.644314 -0.015355 -2.288791 +H 6.810609 -1.018728 -1.410957 +H 4.737667 -2.269730 -1.607037 +H 4.983507 -1.846315 0.083705 +H 2.631385 -1.577603 -0.709637 +H 3.145178 -0.363683 -1.876627 +H 3.929666 1.112264 -0.017908 +H 3.479489 -0.098760 1.165292 +H 1.787366 1.721964 0.967818 +H 1.669382 1.421813 -0.761680 +H -0.524492 1.215971 -0.740706 +H -0.783107 1.369350 0.996904 +H -1.897197 -0.882257 0.997163 +H -1.489342 -1.086804 -0.706963 +H -5.647986 1.393785 -0.065401 +H -2.978181 3.667522 0.903303 +H -4.743470 -2.418167 -2.105312 +H -5.073822 -2.559311 0.771335 +H -2.719144 1.916666 -1.414488 +H 1.707531 -1.147053 1.934097 +H -0.017693 -1.343606 1.936492 +H 0.684322 0.164080 2.557617 diff --git a/structures_3d/MPPQGYCZBNURDG-UHFFFAOYSA-N.pdb b/structures_3d/MPPQGYCZBNURDG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..66305daf33be3b2e012d48b32558b2cc2845b14f --- /dev/null +++ b/structures_3d/MPPQGYCZBNURDG-UHFFFAOYSA-N.pdb @@ -0,0 +1,51 @@ +HETATM 1 C1 UNL 1 5.522 0.496 0.874 1.00 0.00 C +HETATM 2 C2 UNL 1 4.851 0.958 -0.405 1.00 0.00 C +HETATM 3 C3 UNL 1 3.821 -0.049 -0.874 1.00 0.00 C +HETATM 4 O1 UNL 1 4.150 -0.986 -1.600 1.00 0.00 O +HETATM 5 C4 UNL 1 2.394 0.085 -0.447 1.00 0.00 C +HETATM 6 C5 UNL 1 1.443 -0.749 -1.052 1.00 0.00 C +HETATM 7 C6 UNL 1 0.085 -0.676 -0.698 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.332 0.244 0.279 1.00 0.00 C +HETATM 9 C8 UNL 1 0.628 1.070 0.887 1.00 0.00 C +HETATM 10 C9 UNL 1 1.979 0.993 0.530 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.698 0.312 0.628 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.684 -0.499 0.033 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.223 -1.416 -0.924 1.00 0.00 C +HETATM 14 C13 UNL 1 -0.872 -1.504 -1.291 1.00 0.00 C +HETATM 15 N1 UNL 1 -4.032 -0.422 0.409 1.00 0.00 N +HETATM 16 C14 UNL 1 -5.031 -1.164 -0.358 1.00 0.00 C +HETATM 17 C15 UNL 1 -4.512 0.802 1.050 1.00 0.00 C +HETATM 18 H1 UNL 1 5.998 -0.480 0.735 1.00 0.00 H +HETATM 19 H2 UNL 1 6.291 1.211 1.181 1.00 0.00 H +HETATM 20 H3 UNL 1 4.800 0.398 1.691 1.00 0.00 H +HETATM 21 H4 UNL 1 4.407 1.951 -0.290 1.00 0.00 H +HETATM 22 H5 UNL 1 5.599 1.061 -1.201 1.00 0.00 H +HETATM 23 H6 UNL 1 1.764 -1.464 -1.809 1.00 0.00 H +HETATM 24 H7 UNL 1 0.327 1.784 1.652 1.00 0.00 H +HETATM 25 H8 UNL 1 2.678 1.646 1.041 1.00 0.00 H +HETATM 26 H9 UNL 1 -1.979 1.021 1.401 1.00 0.00 H +HETATM 27 H10 UNL 1 -2.906 -2.097 -1.423 1.00 0.00 H +HETATM 28 H11 UNL 1 -0.581 -2.233 -2.044 1.00 0.00 H +HETATM 29 H12 UNL 1 -4.822 -2.239 -0.348 1.00 0.00 H +HETATM 30 H13 UNL 1 -5.078 -0.806 -1.393 1.00 0.00 H +HETATM 31 H14 UNL 1 -6.029 -1.050 0.079 1.00 0.00 H +HETATM 32 H15 UNL 1 -4.313 1.679 0.424 1.00 0.00 H +HETATM 33 H16 UNL 1 -5.593 0.762 1.226 1.00 0.00 H +HETATM 34 H17 UNL 1 -4.053 0.939 2.035 1.00 0.00 H +CONECT 1 2 18 19 20 +CONECT 2 3 21 22 +CONECT 3 4 4 5 +CONECT 5 6 6 10 +CONECT 6 7 23 +CONECT 7 8 14 14 +CONECT 8 9 11 11 +CONECT 9 10 10 24 +CONECT 10 25 +CONECT 11 12 26 +CONECT 12 13 13 15 +CONECT 13 14 27 +CONECT 14 28 +CONECT 15 16 17 +CONECT 16 29 30 31 +CONECT 17 32 33 34 +END diff --git a/structures_3d/MPPQGYCZBNURDG-UHFFFAOYSA-N.sdf b/structures_3d/MPPQGYCZBNURDG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dc657a1290388bd697b6d05cdea9a7174e3a1604 --- /dev/null +++ b/structures_3d/MPPQGYCZBNURDG-UHFFFAOYSA-N.sdf @@ -0,0 +1,74 @@ + + RDKit 3D + + 34 35 0 0 0 0 0 0 0 0999 V2000 + 5.5217 0.4961 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8511 0.9582 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8210 -0.0487 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1503 -0.9865 -1.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3941 0.0848 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4428 -0.7489 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0846 -0.6764 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3316 0.2443 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6279 1.0703 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9786 0.9926 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6977 0.3121 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6839 -0.4987 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2232 -1.4164 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8724 -1.5040 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0316 -0.4222 0.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0305 -1.1638 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5117 0.8015 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9983 -0.4802 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2908 1.2114 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8001 0.3981 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4069 1.9509 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5985 1.0608 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7637 -1.4643 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3271 1.7838 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6780 1.6461 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9787 1.0213 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9063 -2.0968 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5812 -2.2332 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8218 -2.2391 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0777 -0.8061 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0290 -1.0496 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3128 1.6789 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5927 0.7623 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0526 0.9390 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 8 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 12 15 1 0 + 15 16 1 0 + 15 17 1 0 + 10 5 1 0 + 14 7 2 0 + 1 18 1 0 + 1 19 1 0 + 1 20 1 0 + 2 21 1 0 + 2 22 1 0 + 6 23 1 0 + 9 24 1 0 + 10 25 1 0 + 11 26 1 0 + 13 27 1 0 + 14 28 1 0 + 16 29 1 0 + 16 30 1 0 + 16 31 1 0 + 17 32 1 0 + 17 33 1 0 + 17 34 1 0 +M END diff --git a/structures_3d/MPPQGYCZBNURDG-UHFFFAOYSA-N.xyz b/structures_3d/MPPQGYCZBNURDG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..05cf5d6320b23d6dbee2d16ef72ca997385517b7 --- /dev/null +++ b/structures_3d/MPPQGYCZBNURDG-UHFFFAOYSA-N.xyz @@ -0,0 +1,36 @@ +34 + +C 5.521700 0.496091 0.873959 +C 4.851146 0.958187 -0.405116 +C 3.820956 -0.048715 -0.873807 +O 4.150259 -0.986484 -1.600060 +C 2.394084 0.084788 -0.446785 +C 1.442818 -0.748923 -1.052075 +C 0.084584 -0.676399 -0.698356 +C -0.331600 0.244281 0.279292 +C 0.627870 1.070307 0.887419 +C 1.978588 0.992553 0.530270 +C -1.697714 0.312093 0.628430 +C -2.683873 -0.498728 0.033277 +C -2.223151 -1.416390 -0.924445 +C -0.872443 -1.504049 -1.290694 +N -4.031572 -0.422216 0.409031 +C -5.030531 -1.163783 -0.358401 +C -4.511693 0.801522 1.049953 +H 5.998284 -0.480151 0.735445 +H 6.290786 1.211391 1.180965 +H 4.800082 0.398095 1.690973 +H 4.406909 1.950906 -0.289886 +H 5.598510 1.060802 -1.201285 +H 1.763731 -1.464290 -1.808582 +H 0.327130 1.783845 1.652366 +H 2.678005 1.646141 1.041482 +H -1.978707 1.021324 1.401451 +H -2.906254 -2.096807 -1.423446 +H -0.581227 -2.233205 -2.043799 +H -4.821838 -2.239071 -0.348280 +H -5.077714 -0.806088 -1.392831 +H -6.029034 -1.049597 0.078640 +H -4.312779 1.678889 0.424453 +H -5.592696 0.762319 1.225837 +H -4.052613 0.939036 2.034607 diff --git a/structures_3d/MPWPEFXWWATGQA-UHFFFAOYSA-P.pdb b/structures_3d/MPWPEFXWWATGQA-UHFFFAOYSA-P.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f9465aa2c85a719047dcb1757e025008ee4b36bb --- /dev/null +++ b/structures_3d/MPWPEFXWWATGQA-UHFFFAOYSA-P.pdb @@ -0,0 +1,122 @@ +HETATM 1 O1 UNL 1 0.411 -0.423 0.869 1.00 0.00 O +HETATM 2 C1 UNL 1 0.383 -0.486 -0.355 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.476 0.439 -1.184 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.938 -0.001 -1.185 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.596 -0.119 0.201 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.525 1.210 0.971 1.00 0.00 C +HETATM 7 O2 UNL 1 -3.278 2.156 0.745 1.00 0.00 O +HETATM 8 N1 UNL 1 -1.506 1.267 1.899 1.00 0.00 N +HETATM 9 C6 UNL 1 -1.157 2.506 2.562 1.00 0.00 C +HETATM 10 C7 UNL 1 -0.154 3.233 1.666 1.00 0.00 C +HETATM 11 O3 UNL 1 1.022 2.877 1.577 1.00 0.00 O +HETATM 12 N2 UNL 1 -0.716 4.232 0.905 1.00 0.00 N +HETATM 13 C8 UNL 1 0.030 4.886 -0.159 1.00 0.00 C +HETATM 14 C9 UNL 1 -0.490 6.289 -0.469 1.00 0.00 C +HETATM 15 O4 UNL 1 -0.149 6.915 -1.470 1.00 0.00 O +HETATM 16 N3 UNL 1 -1.335 6.839 0.454 1.00 0.00 N +HETATM 17 N4 UNL 1 -3.988 -0.516 0.056 1.00 0.00 N +HETATM 18 C10 UNL 1 -4.348 -1.843 0.021 1.00 0.00 C +HETATM 19 O5 UNL 1 -3.519 -2.752 0.112 1.00 0.00 O +HETATM 20 C11 UNL 1 -5.839 -2.097 -0.180 1.00 0.00 C +HETATM 21 N5 UNL 1 -6.163 -3.463 0.182 1.00 0.00 N +HETATM 22 C12 UNL 1 -7.467 -3.901 0.118 1.00 0.00 C +HETATM 23 O6 UNL 1 -8.412 -3.143 -0.102 1.00 0.00 O +HETATM 24 C13 UNL 1 -7.646 -5.401 0.369 1.00 0.00 C +HETATM 25 N6 UNL 1 -8.626 -5.926 -0.561 1.00 0.00 N +HETATM 26 C14 UNL 1 -8.230 -6.287 -1.829 1.00 0.00 C +HETATM 27 O7 UNL 1 -7.056 -6.318 -2.192 1.00 0.00 O +HETATM 28 C15 UNL 1 -9.365 -6.632 -2.754 1.00 0.00 C +HETATM 29 N7 UNL 1 1.149 -1.383 -1.056 1.00 0.00 N +HETATM 30 C16 UNL 1 1.767 -2.529 -0.398 1.00 0.00 C +HETATM 31 C17 UNL 1 2.590 -2.263 0.873 1.00 0.00 C +HETATM 32 N8 UNL 1 3.693 -1.291 0.619 1.00 0.00 N1+ +HETATM 33 C18 UNL 1 3.559 -0.001 1.012 1.00 0.00 C +HETATM 34 C19 UNL 1 4.609 0.905 0.855 1.00 0.00 C +HETATM 35 C20 UNL 1 5.828 0.497 0.301 1.00 0.00 C +HETATM 36 C21 UNL 1 5.928 -0.842 -0.100 1.00 0.00 C +HETATM 37 C22 UNL 1 4.854 -1.720 0.071 1.00 0.00 C +HETATM 38 C23 UNL 1 6.973 1.423 0.191 1.00 0.00 C +HETATM 39 C24 UNL 1 7.625 1.648 -1.024 1.00 0.00 C +HETATM 40 C25 UNL 1 8.722 2.508 -1.090 1.00 0.00 C +HETATM 41 N9 UNL 1 9.169 3.134 0.019 1.00 0.00 N1+ +HETATM 42 C26 UNL 1 8.562 2.947 1.212 1.00 0.00 C +HETATM 43 C27 UNL 1 7.465 2.094 1.317 1.00 0.00 C +HETATM 44 C28 UNL 1 10.335 4.035 -0.076 1.00 0.00 C +HETATM 45 H1 UNL 1 -0.102 0.468 -2.213 1.00 0.00 H +HETATM 46 H2 UNL 1 -0.366 1.456 -0.796 1.00 0.00 H +HETATM 47 H3 UNL 1 -2.016 -0.969 -1.694 1.00 0.00 H +HETATM 48 H4 UNL 1 -2.505 0.716 -1.794 1.00 0.00 H +HETATM 49 H5 UNL 1 -2.092 -0.894 0.788 1.00 0.00 H +HETATM 50 H6 UNL 1 -0.780 0.541 1.867 1.00 0.00 H +HETATM 51 H7 UNL 1 -2.048 3.120 2.749 1.00 0.00 H +HETATM 52 H8 UNL 1 -0.676 2.273 3.515 1.00 0.00 H +HETATM 53 H9 UNL 1 -1.723 4.183 0.772 1.00 0.00 H +HETATM 54 H10 UNL 1 1.090 4.953 0.103 1.00 0.00 H +HETATM 55 H11 UNL 1 -0.086 4.267 -1.059 1.00 0.00 H +HETATM 56 H12 UNL 1 -1.408 6.451 1.384 1.00 0.00 H +HETATM 57 H13 UNL 1 -1.622 7.801 0.310 1.00 0.00 H +HETATM 58 H14 UNL 1 -4.690 0.214 -0.018 1.00 0.00 H +HETATM 59 H15 UNL 1 -6.434 -1.408 0.432 1.00 0.00 H +HETATM 60 H16 UNL 1 -6.085 -1.952 -1.238 1.00 0.00 H +HETATM 61 H17 UNL 1 -5.419 -4.145 0.069 1.00 0.00 H +HETATM 62 H18 UNL 1 -8.028 -5.539 1.384 1.00 0.00 H +HETATM 63 H19 UNL 1 -6.699 -5.936 0.259 1.00 0.00 H +HETATM 64 H20 UNL 1 -9.579 -5.594 -0.452 1.00 0.00 H +HETATM 65 H21 UNL 1 -10.327 -6.629 -2.235 1.00 0.00 H +HETATM 66 H22 UNL 1 -9.200 -7.631 -3.167 1.00 0.00 H +HETATM 67 H23 UNL 1 -9.402 -5.897 -3.564 1.00 0.00 H +HETATM 68 H24 UNL 1 0.914 -1.500 -2.040 1.00 0.00 H +HETATM 69 H25 UNL 1 0.960 -3.229 -0.154 1.00 0.00 H +HETATM 70 H26 UNL 1 2.397 -3.008 -1.157 1.00 0.00 H +HETATM 71 H27 UNL 1 3.062 -3.192 1.215 1.00 0.00 H +HETATM 72 H28 UNL 1 1.993 -1.895 1.713 1.00 0.00 H +HETATM 73 H29 UNL 1 2.622 0.301 1.472 1.00 0.00 H +HETATM 74 H30 UNL 1 4.447 1.934 1.179 1.00 0.00 H +HETATM 75 H31 UNL 1 6.857 -1.228 -0.520 1.00 0.00 H +HETATM 76 H32 UNL 1 4.922 -2.768 -0.215 1.00 0.00 H +HETATM 77 H33 UNL 1 7.286 1.162 -1.938 1.00 0.00 H +HETATM 78 H34 UNL 1 9.248 2.696 -2.023 1.00 0.00 H +HETATM 79 H35 UNL 1 8.961 3.476 2.076 1.00 0.00 H +HETATM 80 H36 UNL 1 7.004 1.958 2.295 1.00 0.00 H +HETATM 81 H37 UNL 1 10.341 4.507 -1.064 1.00 0.00 H +HETATM 82 H38 UNL 1 11.228 3.426 0.072 1.00 0.00 H +HETATM 83 H39 UNL 1 10.256 4.805 0.695 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 29 +CONECT 3 4 45 46 +CONECT 4 5 47 48 +CONECT 5 6 17 49 +CONECT 6 7 7 8 +CONECT 8 9 50 +CONECT 9 10 51 52 +CONECT 10 11 11 12 +CONECT 12 13 53 +CONECT 13 14 54 55 +CONECT 14 15 15 16 +CONECT 16 56 57 +CONECT 17 18 58 +CONECT 18 19 19 20 +CONECT 20 21 59 60 +CONECT 21 22 61 +CONECT 22 23 23 24 +CONECT 24 25 62 63 +CONECT 25 26 64 +CONECT 26 27 27 28 +CONECT 28 65 66 67 +CONECT 29 30 68 +CONECT 30 31 69 70 +CONECT 31 32 71 72 +CONECT 32 33 33 37 +CONECT 33 34 73 +CONECT 34 35 35 74 +CONECT 35 36 38 +CONECT 36 37 37 75 +CONECT 37 76 +CONECT 38 39 39 43 +CONECT 39 40 77 +CONECT 40 41 41 78 +CONECT 41 42 44 +CONECT 42 43 43 79 +CONECT 43 80 +CONECT 44 81 82 83 +END diff --git a/structures_3d/MPWPEFXWWATGQA-UHFFFAOYSA-P.sdf b/structures_3d/MPWPEFXWWATGQA-UHFFFAOYSA-P.sdf new file mode 100644 index 0000000000000000000000000000000000000000..079f8ea30a10be9341ecf7b99763c945c2ff704d --- /dev/null +++ b/structures_3d/MPWPEFXWWATGQA-UHFFFAOYSA-P.sdf @@ -0,0 +1,173 @@ + + RDKit 3D + + 83 84 0 0 0 0 0 0 0 0999 V2000 + 0.4114 -0.4230 0.8687 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3831 -0.4856 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4763 0.4394 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9382 -0.0009 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5956 -0.1193 0.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5247 1.2098 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2783 2.1562 0.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5057 1.2671 1.8994 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1574 2.5060 2.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1543 3.2326 1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0216 2.8768 1.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7155 4.2317 0.9054 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0301 4.8864 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4898 6.2891 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1487 6.9155 -1.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3346 6.8388 0.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9880 -0.5161 0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3476 -1.8434 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5193 -2.7525 0.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8392 -2.0965 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1626 -3.4629 0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4671 -3.9008 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4115 -3.1428 -0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6463 -5.4009 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6256 -5.9258 -0.5613 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2302 -6.2875 -1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0565 -6.3184 -2.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3649 -6.6315 -2.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1489 -1.3834 -1.0558 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7674 -2.5288 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5897 -2.2628 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6932 -1.2912 0.6188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5594 -0.0010 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6092 0.9051 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8277 0.4973 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9276 -0.8415 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8536 -1.7195 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9734 1.4226 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6250 1.6483 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7220 2.5083 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1687 3.1341 0.0185 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5623 2.9474 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4652 2.0938 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3347 4.0349 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1017 0.4679 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3656 1.4563 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0155 -0.9693 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5052 0.7160 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0916 -0.8935 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7805 0.5413 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0475 3.1200 2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6759 2.2728 3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7235 4.1826 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0902 4.9526 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0859 4.2670 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4079 6.4511 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6224 7.8010 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6899 0.2137 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4339 -1.4081 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0847 -1.9517 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4194 -4.1453 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0283 -5.5392 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6992 -5.9363 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5786 -5.5943 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3267 -6.6288 -2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2005 -7.6307 -3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4020 -5.8966 -3.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9143 -1.5004 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9602 -3.2290 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3972 -3.0078 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0616 -3.1915 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9932 -1.8947 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6218 0.3012 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4474 1.9343 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8569 -1.2276 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9218 -2.7676 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2863 1.1616 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2483 2.6962 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9606 3.4764 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0043 1.9575 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3415 4.5069 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2285 3.4257 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2563 4.8051 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 5 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 22 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 2 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 2 0 + 35 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 2 0 + 41 44 1 0 + 37 32 1 0 + 43 38 1 0 + 3 45 1 0 + 3 46 1 0 + 4 47 1 0 + 4 48 1 0 + 5 49 1 1 + 8 50 1 0 + 9 51 1 0 + 9 52 1 0 + 12 53 1 0 + 13 54 1 0 + 13 55 1 0 + 16 56 1 0 + 16 57 1 0 + 17 58 1 0 + 20 59 1 0 + 20 60 1 0 + 21 61 1 0 + 24 62 1 0 + 24 63 1 0 + 25 64 1 0 + 28 65 1 0 + 28 66 1 0 + 28 67 1 0 + 29 68 1 0 + 30 69 1 0 + 30 70 1 0 + 31 71 1 0 + 31 72 1 0 + 33 73 1 0 + 34 74 1 0 + 36 75 1 0 + 37 76 1 0 + 39 77 1 0 + 40 78 1 0 + 42 79 1 0 + 43 80 1 0 + 44 81 1 0 + 44 82 1 0 + 44 83 1 0 +M CHG 2 32 1 41 1 +M END diff --git a/structures_3d/MPWPEFXWWATGQA-UHFFFAOYSA-P.xyz b/structures_3d/MPWPEFXWWATGQA-UHFFFAOYSA-P.xyz new file mode 100644 index 0000000000000000000000000000000000000000..51448214b591a5895c9b6a850796b2688c08f85c --- /dev/null +++ b/structures_3d/MPWPEFXWWATGQA-UHFFFAOYSA-P.xyz @@ -0,0 +1,85 @@ +83 + +O 0.411391 -0.422968 0.868740 +C 0.383103 -0.485570 -0.355355 +C -0.476315 0.439351 -1.183852 +C -1.938156 -0.000860 -1.184978 +C -2.595592 -0.119329 0.200952 +C -2.524685 1.209811 0.971299 +O -3.278271 2.156182 0.745157 +N -1.505664 1.267088 1.899364 +C -1.157401 2.506038 2.561859 +C -0.154328 3.232629 1.666210 +O 1.021587 2.876758 1.576970 +N -0.715529 4.231746 0.905357 +C 0.030124 4.886438 -0.158615 +C -0.489797 6.289099 -0.469424 +O -0.148716 6.915476 -1.469810 +N -1.334625 6.838836 0.454000 +N -3.988019 -0.516098 0.056460 +C -4.347617 -1.843414 0.020660 +O -3.519311 -2.752474 0.111983 +C -5.839238 -2.096545 -0.179560 +N -6.162614 -3.462884 0.181977 +C -7.467062 -3.900763 0.117909 +O -8.411504 -3.142783 -0.102363 +C -7.646301 -5.400888 0.368893 +N -8.625629 -5.925751 -0.561325 +C -8.230226 -6.287490 -1.828541 +O -7.056487 -6.318353 -2.191687 +C -9.364864 -6.631505 -2.753505 +N 1.148852 -1.383441 -1.055839 +C 1.767354 -2.528848 -0.398136 +C 2.589674 -2.262812 0.873123 +N 3.693217 -1.291188 0.618819 +C 3.559421 -0.001007 1.012324 +C 4.609235 0.905100 0.854630 +C 5.827714 0.497341 0.300621 +C 5.927552 -0.841544 -0.099950 +C 4.853567 -1.719528 0.070882 +C 6.973434 1.422587 0.191165 +C 7.625018 1.648311 -1.024442 +C 8.721993 2.508329 -1.089962 +N 9.168665 3.134054 0.018503 +C 8.562316 2.947428 1.211769 +C 7.465166 2.093781 1.317107 +C 10.334749 4.034932 -0.076477 +H -0.101665 0.467944 -2.213362 +H -0.365596 1.456250 -0.796386 +H -2.015507 -0.969337 -1.694297 +H -2.505180 0.715964 -1.794083 +H -2.091645 -0.893531 0.787524 +H -0.780487 0.541257 1.867471 +H -2.047549 3.120023 2.749112 +H -0.675920 2.272846 3.514647 +H -1.723487 4.182606 0.772350 +H 1.090233 4.952576 0.102689 +H -0.085924 4.267003 -1.059250 +H -1.407923 6.451056 1.384377 +H -1.622351 7.801023 0.310099 +H -4.689910 0.213705 -0.017777 +H -6.433896 -1.408083 0.432452 +H -6.084691 -1.951715 -1.238465 +H -5.419400 -4.145257 0.069217 +H -8.028349 -5.539177 1.383713 +H -6.699209 -5.936288 0.259097 +H -9.578638 -5.594301 -0.452304 +H -10.326740 -6.628785 -2.235088 +H -9.200456 -7.630715 -3.166922 +H -9.402037 -5.896645 -3.563884 +H 0.914282 -1.500391 -2.040312 +H 0.960172 -3.229044 -0.154427 +H 2.397214 -3.007806 -1.157142 +H 3.061584 -3.191524 1.215164 +H 1.993248 -1.894748 1.712942 +H 2.621840 0.301247 1.472175 +H 4.447385 1.934298 1.178760 +H 6.856875 -1.227554 -0.519756 +H 4.921787 -2.767569 -0.214506 +H 7.286292 1.161618 -1.938296 +H 9.248255 2.696175 -2.023398 +H 8.960640 3.476412 2.075885 +H 7.004298 1.957506 2.295373 +H 10.341461 4.506903 -1.063851 +H 11.228497 3.425712 0.072084 +H 10.256310 4.805078 0.695464 diff --git a/structures_3d/MQAYPFVXSPHGJM-UHFFFAOYSA-M.pdb b/structures_3d/MQAYPFVXSPHGJM-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2487558f4258d7bd81695b2227949f0d660da225 --- /dev/null +++ b/structures_3d/MQAYPFVXSPHGJM-UHFFFAOYSA-M.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 0.315 -0.058 -2.249 1.00 0.00 C +HETATM 2 N1 UNL 1 -0.491 -0.492 -1.029 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -1.949 -0.114 -1.271 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.424 -2.004 -0.836 1.00 0.00 C +HETATM 5 C4 UNL 1 0.087 0.184 0.203 1.00 0.00 C +HETATM 6 C5 UNL 1 1.424 -0.063 0.562 1.00 0.00 C +HETATM 7 C6 UNL 1 1.991 0.540 1.688 1.00 0.00 C +HETATM 8 C7 UNL 1 1.232 1.399 2.474 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.093 1.656 2.134 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.664 1.053 1.007 1.00 0.00 C +HETATM 11 CL1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 CL1- +HETATM 12 H1 UNL 1 -0.148 -0.500 -3.138 1.00 0.00 H +HETATM 13 H2 UNL 1 0.292 1.034 -2.315 1.00 0.00 H +HETATM 14 H3 UNL 1 1.342 -0.424 -2.162 1.00 0.00 H +HETATM 15 H4 UNL 1 -2.018 0.966 -1.436 1.00 0.00 H +HETATM 16 H5 UNL 1 -2.551 -0.437 -0.416 1.00 0.00 H +HETATM 17 H6 UNL 1 -2.293 -0.637 -2.171 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.900 -2.479 -1.699 1.00 0.00 H +HETATM 19 H8 UNL 1 0.620 -2.323 -0.782 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.961 -2.264 0.082 1.00 0.00 H +HETATM 21 H10 UNL 1 2.059 -0.726 -0.018 1.00 0.00 H +HETATM 22 H11 UNL 1 3.028 0.340 1.955 1.00 0.00 H +HETATM 23 H12 UNL 1 1.672 1.870 3.352 1.00 0.00 H +HETATM 24 H13 UNL 1 -0.685 2.330 2.752 1.00 0.00 H +HETATM 25 H14 UNL 1 -1.700 1.300 0.805 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 4 5 +CONECT 3 15 16 17 +CONECT 4 18 19 20 +CONECT 5 6 6 10 +CONECT 6 7 21 +CONECT 7 8 8 22 +CONECT 8 9 23 +CONECT 9 10 10 24 +CONECT 10 25 +END diff --git a/structures_3d/MQAYPFVXSPHGJM-UHFFFAOYSA-M.sdf b/structures_3d/MQAYPFVXSPHGJM-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1be1791272faf113f372085baf1ceadec19e242d --- /dev/null +++ b/structures_3d/MQAYPFVXSPHGJM-UHFFFAOYSA-M.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 25 24 0 0 0 0 0 0 0 0999 V2000 + 0.3148 -0.0583 -2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4912 -0.4922 -1.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9490 -0.1143 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4243 -2.0036 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0868 0.1841 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4238 -0.0632 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9911 0.5399 1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2316 1.3993 2.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0930 1.6559 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6638 1.0533 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1479 -0.4995 -3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2919 1.0342 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3418 -0.4236 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0182 0.9658 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5512 -0.4369 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2929 -0.6371 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9001 -2.4794 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6203 -2.3227 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9613 -2.2642 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0595 -0.7261 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0277 0.3395 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6715 1.8701 3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6850 2.3298 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7001 1.2999 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 5 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 3 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 4 20 1 0 + 6 21 1 0 + 7 22 1 0 + 8 23 1 0 + 9 24 1 0 + 10 25 1 0 +M CHG 2 2 1 11 -1 +M END diff --git a/structures_3d/MQAYPFVXSPHGJM-UHFFFAOYSA-M.xyz b/structures_3d/MQAYPFVXSPHGJM-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..04228e902585b47b73a0d45bb40fe03b22955374 --- /dev/null +++ b/structures_3d/MQAYPFVXSPHGJM-UHFFFAOYSA-M.xyz @@ -0,0 +1,27 @@ +25 + +C 0.314792 -0.058337 -2.249417 +N -0.491187 -0.492166 -1.029309 +C -1.948998 -0.114317 -1.271496 +C -0.424273 -2.003621 -0.835652 +C 0.086756 0.184132 0.203380 +C 1.423791 -0.063223 0.561981 +C 1.991076 0.539873 1.688373 +C 1.231576 1.399316 2.473890 +C -0.092959 1.655855 2.134462 +C -0.663755 1.053334 1.007026 +Cl -4.990559 0.713629 -2.431906 +H -0.147874 -0.499512 -3.138149 +H 0.291908 1.034229 -2.315105 +H 1.341830 -0.423560 -2.161938 +H -2.018212 0.965812 -1.435584 +H -2.551159 -0.436940 -0.416096 +H -2.292947 -0.637063 -2.170562 +H -0.900105 -2.479407 -1.699222 +H 0.620302 -2.322687 -0.781737 +H -0.961254 -2.264223 0.082105 +H 2.059486 -0.726131 -0.017835 +H 3.027703 0.339531 1.954611 +H 1.671534 1.870139 3.351711 +H -0.685005 2.329793 2.752272 +H -1.700075 1.299935 0.804595 diff --git a/structures_3d/MQMOPHPEZHOMCH-UHFFFAOYSA-J.pdb b/structures_3d/MQMOPHPEZHOMCH-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0cc623b310912b83ea3422833a5074e8a3e116fb --- /dev/null +++ b/structures_3d/MQMOPHPEZHOMCH-UHFFFAOYSA-J.pdb @@ -0,0 +1,216 @@ +HETATM 1 C1 UNL 1 -2.253 -9.450 -2.784 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.781 -8.492 -1.681 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -1.719 -7.075 -2.281 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.235 -6.003 -1.295 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.234 -4.616 -1.948 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.801 -3.353 -1.146 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.867 -2.634 -0.314 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.199 -1.298 -0.653 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.098 -0.519 0.107 1.00 0.00 C +HETATM 10 C9 UNL 1 -3.671 -1.112 1.238 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.396 -2.439 1.568 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.470 -3.174 0.824 1.00 0.00 C +HETATM 13 O1 UNL 1 -2.201 -4.436 1.266 1.00 0.00 O +HETATM 14 C12 UNL 1 -0.950 -4.479 1.965 1.00 0.00 C +HETATM 15 O2 UNL 1 0.073 -5.073 1.156 1.00 0.00 O +HETATM 16 C13 UNL 1 0.907 -4.122 0.642 1.00 0.00 C +HETATM 17 C14 UNL 1 0.560 -3.327 -0.453 1.00 0.00 C +HETATM 18 C15 UNL 1 1.489 -2.335 -0.847 1.00 0.00 C +HETATM 19 C16 UNL 1 2.715 -2.111 -0.177 1.00 0.00 C +HETATM 20 C17 UNL 1 3.010 -2.946 0.900 1.00 0.00 C +HETATM 21 C18 UNL 1 2.143 -3.974 1.275 1.00 0.00 C +HETATM 22 O3 UNL 1 4.138 -2.797 1.653 1.00 0.00 O +HETATM 23 C19 UNL 1 3.979 -1.725 2.593 1.00 0.00 C +HETATM 24 O4 UNL 1 4.689 -0.558 2.164 1.00 0.00 O +HETATM 25 C20 UNL 1 3.840 0.376 1.642 1.00 0.00 C +HETATM 26 C21 UNL 1 3.321 0.287 0.346 1.00 0.00 C +HETATM 27 C22 UNL 1 3.553 -0.899 -0.591 1.00 0.00 C +HETATM 28 C23 UNL 1 4.977 -1.162 -1.163 1.00 0.00 C +HETATM 29 C24 UNL 1 6.188 -1.286 -0.231 1.00 0.00 C +HETATM 30 C25 UNL 1 7.472 -1.556 -1.029 1.00 0.00 C +HETATM 31 N2 UNL 1 8.727 -1.719 -0.152 1.00 0.00 N1+ +HETATM 32 C26 UNL 1 9.924 -1.957 -1.083 1.00 0.00 C +HETATM 33 C27 UNL 1 9.012 -0.468 0.672 1.00 0.00 C +HETATM 34 C28 UNL 1 8.612 -2.922 0.780 1.00 0.00 C +HETATM 35 C29 UNL 1 2.433 1.311 -0.068 1.00 0.00 C +HETATM 36 C30 UNL 1 2.068 2.391 0.766 1.00 0.00 C +HETATM 37 C31 UNL 1 1.045 3.416 0.260 1.00 0.00 C +HETATM 38 C32 UNL 1 -0.339 3.088 0.823 1.00 0.00 C +HETATM 39 C33 UNL 1 -1.234 2.308 0.054 1.00 0.00 C +HETATM 40 C34 UNL 1 -2.483 1.870 0.555 1.00 0.00 C +HETATM 41 C35 UNL 1 -3.347 0.938 -0.298 1.00 0.00 C +HETATM 42 C36 UNL 1 -4.863 1.279 -0.394 1.00 0.00 C +HETATM 43 C37 UNL 1 -5.172 2.629 -1.048 1.00 0.00 C +HETATM 44 C38 UNL 1 -6.517 3.259 -0.647 1.00 0.00 C +HETATM 45 N3 UNL 1 -7.798 2.547 -1.112 1.00 0.00 N1+ +HETATM 46 C39 UNL 1 -8.121 1.314 -0.271 1.00 0.00 C +HETATM 47 C40 UNL 1 -8.967 3.535 -0.913 1.00 0.00 C +HETATM 48 C41 UNL 1 -7.758 2.172 -2.585 1.00 0.00 C +HETATM 49 C42 UNL 1 -2.819 2.238 1.862 1.00 0.00 C +HETATM 50 O5 UNL 1 -3.982 1.828 2.453 1.00 0.00 O +HETATM 51 C43 UNL 1 -3.869 0.472 2.918 1.00 0.00 C +HETATM 52 O6 UNL 1 -4.548 -0.447 2.049 1.00 0.00 O +HETATM 53 C44 UNL 1 -1.977 3.048 2.624 1.00 0.00 C +HETATM 54 C45 UNL 1 -0.731 3.426 2.122 1.00 0.00 C +HETATM 55 O7 UNL 1 0.085 4.137 2.956 1.00 0.00 O +HETATM 56 C46 UNL 1 1.071 3.277 3.554 1.00 0.00 C +HETATM 57 O8 UNL 1 2.358 3.433 2.941 1.00 0.00 O +HETATM 58 C47 UNL 1 2.625 2.430 2.051 1.00 0.00 C +HETATM 59 C48 UNL 1 3.534 1.459 2.469 1.00 0.00 C +HETATM 60 C49 UNL 1 1.553 4.877 0.409 1.00 0.00 C +HETATM 61 C50 UNL 1 0.639 5.960 -0.187 1.00 0.00 C +HETATM 62 C51 UNL 1 1.268 7.340 0.065 1.00 0.00 C +HETATM 63 N4 UNL 1 0.423 8.525 -0.427 1.00 0.00 N1+ +HETATM 64 C52 UNL 1 1.210 9.813 -0.122 1.00 0.00 C +HETATM 65 C53 UNL 1 -0.907 8.612 0.312 1.00 0.00 C +HETATM 66 C54 UNL 1 0.182 8.471 -1.928 1.00 0.00 C +HETATM 67 C55 UNL 1 -0.413 -8.965 -1.200 1.00 0.00 C +HETATM 68 C56 UNL 1 -2.778 -8.575 -0.529 1.00 0.00 C +HETATM 69 H1 UNL 1 -3.242 -9.126 -3.121 1.00 0.00 H +HETATM 70 H2 UNL 1 -2.304 -10.462 -2.369 1.00 0.00 H +HETATM 71 H3 UNL 1 -1.533 -9.410 -3.606 1.00 0.00 H +HETATM 72 H4 UNL 1 -2.729 -6.840 -2.638 1.00 0.00 H +HETATM 73 H5 UNL 1 -1.049 -7.127 -3.147 1.00 0.00 H +HETATM 74 H6 UNL 1 -0.219 -6.247 -0.978 1.00 0.00 H +HETATM 75 H7 UNL 1 -1.892 -6.002 -0.429 1.00 0.00 H +HETATM 76 H8 UNL 1 -2.234 -4.428 -2.361 1.00 0.00 H +HETATM 77 H9 UNL 1 -0.561 -4.687 -2.815 1.00 0.00 H +HETATM 78 H10 UNL 1 -0.662 -2.666 -1.997 1.00 0.00 H +HETATM 79 H11 UNL 1 -1.723 -0.841 -1.520 1.00 0.00 H +HETATM 80 H12 UNL 1 -3.875 -2.890 2.435 1.00 0.00 H +HETATM 81 H13 UNL 1 -1.098 -5.154 2.816 1.00 0.00 H +HETATM 82 H14 UNL 1 -0.656 -3.508 2.396 1.00 0.00 H +HETATM 83 H15 UNL 1 1.222 -1.675 -1.672 1.00 0.00 H +HETATM 84 H16 UNL 1 2.402 -4.621 2.110 1.00 0.00 H +HETATM 85 H17 UNL 1 4.465 -2.056 3.518 1.00 0.00 H +HETATM 86 H18 UNL 1 2.929 -1.524 2.857 1.00 0.00 H +HETATM 87 H19 UNL 1 3.063 -0.579 -1.525 1.00 0.00 H +HETATM 88 H20 UNL 1 4.930 -2.061 -1.792 1.00 0.00 H +HETATM 89 H21 UNL 1 5.202 -0.330 -1.847 1.00 0.00 H +HETATM 90 H22 UNL 1 6.032 -2.103 0.469 1.00 0.00 H +HETATM 91 H23 UNL 1 6.306 -0.353 0.323 1.00 0.00 H +HETATM 92 H24 UNL 1 7.673 -0.727 -1.718 1.00 0.00 H +HETATM 93 H25 UNL 1 7.373 -2.478 -1.614 1.00 0.00 H +HETATM 94 H26 UNL 1 9.733 -2.863 -1.665 1.00 0.00 H +HETATM 95 H27 UNL 1 10.823 -2.078 -0.471 1.00 0.00 H +HETATM 96 H28 UNL 1 10.025 -1.089 -1.742 1.00 0.00 H +HETATM 97 H29 UNL 1 8.228 -0.352 1.425 1.00 0.00 H +HETATM 98 H30 UNL 1 9.033 0.392 -0.004 1.00 0.00 H +HETATM 99 H31 UNL 1 9.980 -0.591 1.166 1.00 0.00 H +HETATM 100 H32 UNL 1 7.844 -2.719 1.531 1.00 0.00 H +HETATM 101 H33 UNL 1 8.349 -3.799 0.182 1.00 0.00 H +HETATM 102 H34 UNL 1 9.577 -3.070 1.274 1.00 0.00 H +HETATM 103 H35 UNL 1 1.988 1.253 -1.062 1.00 0.00 H +HETATM 104 H36 UNL 1 0.973 3.280 -0.830 1.00 0.00 H +HETATM 105 H37 UNL 1 -0.932 1.997 -0.946 1.00 0.00 H +HETATM 106 H38 UNL 1 -2.991 1.042 -1.334 1.00 0.00 H +HETATM 107 H39 UNL 1 -5.349 1.253 0.582 1.00 0.00 H +HETATM 108 H40 UNL 1 -5.339 0.494 -0.995 1.00 0.00 H +HETATM 109 H41 UNL 1 -4.401 3.351 -0.753 1.00 0.00 H +HETATM 110 H42 UNL 1 -5.088 2.541 -2.137 1.00 0.00 H +HETATM 111 H43 UNL 1 -6.553 4.264 -1.085 1.00 0.00 H +HETATM 112 H44 UNL 1 -6.586 3.370 0.441 1.00 0.00 H +HETATM 113 H45 UNL 1 -9.135 0.983 -0.516 1.00 0.00 H +HETATM 114 H46 UNL 1 -8.055 1.585 0.786 1.00 0.00 H +HETATM 115 H47 UNL 1 -7.421 0.516 -0.516 1.00 0.00 H +HETATM 116 H48 UNL 1 -9.005 3.809 0.146 1.00 0.00 H +HETATM 117 H49 UNL 1 -8.783 4.416 -1.535 1.00 0.00 H +HETATM 118 H50 UNL 1 -9.896 3.044 -1.218 1.00 0.00 H +HETATM 119 H51 UNL 1 -8.744 1.795 -2.875 1.00 0.00 H +HETATM 120 H52 UNL 1 -7.504 3.065 -3.163 1.00 0.00 H +HETATM 121 H53 UNL 1 -7.009 1.389 -2.730 1.00 0.00 H +HETATM 122 H54 UNL 1 -2.831 0.172 3.135 1.00 0.00 H +HETATM 123 H55 UNL 1 -4.400 0.435 3.876 1.00 0.00 H +HETATM 124 H56 UNL 1 -2.267 3.338 3.631 1.00 0.00 H +HETATM 125 H57 UNL 1 0.751 2.224 3.615 1.00 0.00 H +HETATM 126 H58 UNL 1 1.183 3.619 4.589 1.00 0.00 H +HETATM 127 H59 UNL 1 3.978 1.527 3.459 1.00 0.00 H +HETATM 128 H60 UNL 1 2.534 4.946 -0.082 1.00 0.00 H +HETATM 129 H61 UNL 1 1.736 5.143 1.452 1.00 0.00 H +HETATM 130 H62 UNL 1 0.517 5.776 -1.259 1.00 0.00 H +HETATM 131 H63 UNL 1 -0.348 5.900 0.279 1.00 0.00 H +HETATM 132 H64 UNL 1 1.430 7.496 1.138 1.00 0.00 H +HETATM 133 H65 UNL 1 2.237 7.411 -0.444 1.00 0.00 H +HETATM 134 H66 UNL 1 1.376 9.868 0.958 1.00 0.00 H +HETATM 135 H67 UNL 1 0.620 10.670 -0.462 1.00 0.00 H +HETATM 136 H68 UNL 1 2.163 9.769 -0.658 1.00 0.00 H +HETATM 137 H69 UNL 1 -1.526 7.758 0.026 1.00 0.00 H +HETATM 138 H70 UNL 1 -0.708 8.604 1.388 1.00 0.00 H +HETATM 139 H71 UNL 1 -1.405 9.542 0.021 1.00 0.00 H +HETATM 140 H72 UNL 1 1.149 8.369 -2.430 1.00 0.00 H +HETATM 141 H73 UNL 1 -0.462 7.616 -2.151 1.00 0.00 H +HETATM 142 H74 UNL 1 -0.314 9.397 -2.234 1.00 0.00 H +HETATM 143 H75 UNL 1 -0.115 -8.368 -0.335 1.00 0.00 H +HETATM 144 H76 UNL 1 0.301 -8.845 -2.020 1.00 0.00 H +HETATM 145 H77 UNL 1 -0.493 -10.017 -0.911 1.00 0.00 H +HETATM 146 H78 UNL 1 -2.396 -7.995 0.315 1.00 0.00 H +HETATM 147 H79 UNL 1 -2.882 -9.624 -0.236 1.00 0.00 H +HETATM 148 H80 UNL 1 -3.737 -8.177 -0.873 1.00 0.00 H +CONECT 1 2 69 70 71 +CONECT 2 3 67 68 +CONECT 3 4 72 73 +CONECT 4 5 74 75 +CONECT 5 6 76 77 +CONECT 6 7 17 78 +CONECT 7 8 8 12 +CONECT 8 9 79 +CONECT 9 10 10 41 +CONECT 10 11 52 +CONECT 11 12 12 80 +CONECT 12 13 +CONECT 13 14 +CONECT 14 15 81 82 +CONECT 15 16 +CONECT 16 17 21 21 +CONECT 17 18 18 +CONECT 18 19 83 +CONECT 19 20 20 27 +CONECT 20 21 22 +CONECT 21 84 +CONECT 22 23 +CONECT 23 24 85 86 +CONECT 24 25 +CONECT 25 26 59 59 +CONECT 26 27 35 35 +CONECT 27 28 87 +CONECT 28 29 88 89 +CONECT 29 30 90 91 +CONECT 30 31 92 93 +CONECT 31 32 33 34 +CONECT 32 94 95 96 +CONECT 33 97 98 99 +CONECT 34 100 101 102 +CONECT 35 36 103 +CONECT 36 37 58 58 +CONECT 37 38 60 104 +CONECT 38 39 54 54 +CONECT 39 40 40 105 +CONECT 40 41 49 +CONECT 41 42 106 +CONECT 42 43 107 108 +CONECT 43 44 109 110 +CONECT 44 45 111 112 +CONECT 45 46 47 48 +CONECT 46 113 114 115 +CONECT 47 116 117 118 +CONECT 48 119 120 121 +CONECT 49 50 53 53 +CONECT 50 51 +CONECT 51 52 122 123 +CONECT 53 54 124 +CONECT 54 55 +CONECT 55 56 +CONECT 56 57 125 126 +CONECT 57 58 +CONECT 58 59 +CONECT 59 127 +CONECT 60 61 128 129 +CONECT 61 62 130 131 +CONECT 62 63 132 133 +CONECT 63 64 65 66 +CONECT 64 134 135 136 +CONECT 65 137 138 139 +CONECT 66 140 141 142 +CONECT 67 143 144 145 +CONECT 68 146 147 148 +END diff --git a/structures_3d/MQMOPHPEZHOMCH-UHFFFAOYSA-J.sdf b/structures_3d/MQMOPHPEZHOMCH-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..57c264e979fae93d2f3fb3549d7367a443669ac9 --- /dev/null +++ b/structures_3d/MQMOPHPEZHOMCH-UHFFFAOYSA-J.sdf @@ -0,0 +1,310 @@ + + RDKit 3D + +148156 0 0 0 0 0 0 0 0999 V2000 + -2.2531 -9.4504 -2.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7808 -8.4917 -1.6808 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7195 -7.0751 -2.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2350 -6.0029 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2340 -4.6163 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8009 -3.3530 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8669 -2.6338 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1991 -1.2983 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0979 -0.5190 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6706 -1.1118 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3960 -2.4389 1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4700 -3.1736 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2009 -4.4360 1.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9503 -4.4787 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0729 -5.0733 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9069 -4.1218 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5598 -3.3271 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4885 -2.3351 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7146 -2.1110 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0102 -2.9459 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1426 -3.9743 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1378 -2.7967 1.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9795 -1.7255 2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6887 -0.5576 2.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8397 0.3764 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3209 0.2874 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5526 -0.8986 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9774 -1.1619 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1882 -1.2859 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4718 -1.5558 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7267 -1.7194 -0.1516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9244 -1.9568 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0117 -0.4678 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6119 -2.9220 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4326 1.3114 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0685 2.3908 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0449 3.4155 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3389 3.0881 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2344 2.3084 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4833 1.8704 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3467 0.9378 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8631 1.2788 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1717 2.6287 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5173 3.2586 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7976 2.5467 -1.1119 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1210 1.3136 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9668 3.5352 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7583 2.1715 -2.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8192 2.2379 1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9821 1.8281 2.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8686 0.4719 2.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5483 -0.4470 2.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9768 3.0483 2.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7307 3.4257 2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0855 4.1370 2.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0712 3.2770 3.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3579 3.4330 2.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6246 2.4301 2.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5335 1.4586 2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5532 4.8768 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6390 5.9600 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2676 7.3405 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4229 8.5252 -0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2101 9.8134 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9066 8.6117 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1825 8.4707 -1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4133 -8.9646 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7782 -8.5747 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2418 -9.1257 -3.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3036 -10.4616 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5325 -9.4104 -3.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7295 -6.8402 -2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0486 -7.1270 -3.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2190 -6.2470 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8917 -6.0022 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2343 -4.4275 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5610 -4.6867 -2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6624 -2.6663 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7231 -0.8413 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8748 -2.8903 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0982 -5.1536 2.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6562 -3.5079 2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2217 -1.6747 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4022 -4.6214 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4646 -2.0564 3.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9286 -1.5241 2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0629 -0.5786 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9296 -2.0610 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2022 -0.3302 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0325 -2.1033 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3058 -0.3526 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6734 -0.7270 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3734 -2.4781 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7329 -2.8634 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8235 -2.0777 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0245 -1.0894 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2281 -0.3518 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0332 0.3922 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9803 -0.5913 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8438 -2.7188 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3495 -3.7991 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5771 -3.0702 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9883 1.2526 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9731 3.2797 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9321 1.9971 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9909 1.0424 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3489 1.2526 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3391 0.4937 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4008 3.3512 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0881 2.5415 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5531 4.2640 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5860 3.3704 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1354 0.9832 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0549 1.5848 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4208 0.5160 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0053 3.8094 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7829 4.4162 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8955 3.0437 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7440 1.7950 -2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5039 3.0650 -3.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0086 1.3894 -2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8307 0.1721 3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3998 0.4347 3.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2667 3.3384 3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7514 2.2245 3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1832 3.6188 4.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9785 1.5275 3.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5342 4.9462 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7361 5.1433 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5173 5.7765 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3483 5.8997 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4303 7.4963 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2368 7.4106 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3764 9.8675 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6198 10.6695 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1627 9.7685 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5263 7.7584 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7079 8.6038 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4049 9.5415 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1486 8.3694 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4615 7.6163 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3141 9.3966 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1152 -8.3680 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3010 -8.8452 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4926 -10.0171 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3964 -7.9949 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8817 -9.6240 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7372 -8.1769 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 31 33 1 0 + 31 34 1 0 + 26 35 2 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 45 47 1 0 + 45 48 1 0 + 40 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 49 53 2 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 37 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 63 65 1 0 + 63 66 1 0 + 2 67 1 0 + 2 68 1 0 + 17 6 1 0 + 27 19 1 0 + 58 36 2 0 + 12 7 1 0 + 21 16 2 0 + 59 25 2 0 + 41 9 1 0 + 52 10 1 0 + 54 38 2 0 + 1 69 1 0 + 1 70 1 0 + 1 71 1 0 + 3 72 1 0 + 3 73 1 0 + 4 74 1 0 + 4 75 1 0 + 5 76 1 0 + 5 77 1 0 + 6 78 1 0 + 8 79 1 0 + 11 80 1 0 + 14 81 1 0 + 14 82 1 0 + 18 83 1 0 + 21 84 1 0 + 23 85 1 0 + 23 86 1 0 + 27 87 1 0 + 28 88 1 0 + 28 89 1 0 + 29 90 1 0 + 29 91 1 0 + 30 92 1 0 + 30 93 1 0 + 32 94 1 0 + 32 95 1 0 + 32 96 1 0 + 33 97 1 0 + 33 98 1 0 + 33 99 1 0 + 34100 1 0 + 34101 1 0 + 34102 1 0 + 35103 1 0 + 37104 1 0 + 39105 1 0 + 41106 1 0 + 42107 1 0 + 42108 1 0 + 43109 1 0 + 43110 1 0 + 44111 1 0 + 44112 1 0 + 46113 1 0 + 46114 1 0 + 46115 1 0 + 47116 1 0 + 47117 1 0 + 47118 1 0 + 48119 1 0 + 48120 1 0 + 48121 1 0 + 51122 1 0 + 51123 1 0 + 53124 1 0 + 56125 1 0 + 56126 1 0 + 59127 1 0 + 60128 1 0 + 60129 1 0 + 61130 1 0 + 61131 1 0 + 62132 1 0 + 62133 1 0 + 64134 1 0 + 64135 1 0 + 64136 1 0 + 65137 1 0 + 65138 1 0 + 65139 1 0 + 66140 1 0 + 66141 1 0 + 66142 1 0 + 67143 1 0 + 67144 1 0 + 67145 1 0 + 68146 1 0 + 68147 1 0 + 68148 1 0 +M CHG 4 2 1 31 1 45 1 63 1 +M END diff --git a/structures_3d/MQMOPHPEZHOMCH-UHFFFAOYSA-J.xyz b/structures_3d/MQMOPHPEZHOMCH-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4ce0d1835fbfd540e7467ce366667d0d4a066fc7 --- /dev/null +++ b/structures_3d/MQMOPHPEZHOMCH-UHFFFAOYSA-J.xyz @@ -0,0 +1,150 @@ +148 + +C -2.253108 -9.450449 -2.783580 +N -1.780768 -8.491651 -1.680818 +C -1.719490 -7.075137 -2.281327 +C -1.234995 -6.002944 -1.295195 +C -1.233967 -4.616288 -1.947787 +C -0.800932 -3.352977 -1.145577 +C -1.866882 -2.633751 -0.314019 +C -2.199071 -1.298296 -0.652636 +C -3.097927 -0.518980 0.106978 +C -3.670630 -1.111774 1.237893 +C -3.395955 -2.438870 1.568392 +C -2.469986 -3.173622 0.824015 +O -2.200946 -4.435956 1.266220 +C -0.950310 -4.478657 1.965382 +O 0.072946 -5.073295 1.156091 +C 0.906894 -4.121785 0.641793 +C 0.559825 -3.327136 -0.452587 +C 1.488512 -2.335119 -0.846530 +C 2.714598 -2.110970 -0.176573 +C 3.010158 -2.945869 0.900445 +C 2.142567 -3.974291 1.275481 +O 4.137835 -2.796742 1.652962 +C 3.979495 -1.725487 2.593156 +O 4.688705 -0.557635 2.164328 +C 3.839651 0.376390 1.642084 +C 3.320947 0.287447 0.345984 +C 3.552587 -0.898620 -0.590603 +C 4.977423 -1.161866 -1.162701 +C 6.188225 -1.285884 -0.231492 +C 7.471781 -1.555798 -1.028841 +N 8.726716 -1.719412 -0.151601 +C 9.924368 -1.956831 -1.082911 +C 9.011680 -0.467763 0.671579 +C 8.611863 -2.922020 0.780350 +C 2.432585 1.311359 -0.068439 +C 2.068499 2.390769 0.766167 +C 1.044866 3.415520 0.259584 +C -0.338859 3.088137 0.823216 +C -1.234442 2.308401 0.053674 +C -2.483345 1.870420 0.554682 +C -3.346694 0.937829 -0.298032 +C -4.863119 1.278768 -0.394119 +C -5.171710 2.628666 -1.047562 +C -6.517301 3.258558 -0.647402 +N -7.797616 2.546728 -1.111857 +C -8.121015 1.313611 -0.270865 +C -8.966771 3.535248 -0.912654 +C -7.758316 2.171525 -2.585263 +C -2.819189 2.237900 1.862332 +O -3.982091 1.828091 2.452504 +C -3.868627 0.471934 2.918454 +O -4.548326 -0.446966 2.048892 +C -1.976793 3.048265 2.623917 +C -0.730733 3.425656 2.122404 +O 0.085482 4.136974 2.956027 +C 1.071168 3.277048 3.554374 +O 2.357880 3.433049 2.940583 +C 2.624635 2.430060 2.050847 +C 3.533549 1.458561 2.469103 +C 1.553198 4.876763 0.409211 +C 0.639018 5.960006 -0.186609 +C 1.267564 7.340454 0.064694 +N 0.422859 8.525162 -0.426601 +C 1.210136 9.813388 -0.122019 +C -0.906552 8.611680 0.312240 +C 0.182453 8.470741 -1.927816 +C -0.413285 -8.964599 -1.200381 +C -2.778207 -8.574665 -0.528900 +H -3.241845 -9.125724 -3.120951 +H -2.303583 -10.461631 -2.368760 +H -1.532502 -9.410360 -3.605766 +H -2.729500 -6.840169 -2.638134 +H -1.048558 -7.126967 -3.147275 +H -0.218953 -6.246979 -0.977952 +H -1.891714 -6.002248 -0.428753 +H -2.234329 -4.427533 -2.361120 +H -0.560983 -4.686685 -2.815209 +H -0.662391 -2.666342 -1.997371 +H -1.723050 -0.841258 -1.520182 +H -3.874776 -2.890327 2.434563 +H -1.098188 -5.153631 2.815578 +H -0.656187 -3.507949 2.396225 +H 1.221662 -1.674747 -1.672436 +H 2.402223 -4.621417 2.110482 +H 4.464604 -2.056419 3.518046 +H 2.928610 -1.524123 2.856743 +H 3.062878 -0.578560 -1.525398 +H 4.929644 -2.060988 -1.792257 +H 5.202168 -0.330199 -1.846907 +H 6.032490 -2.103267 0.468557 +H 6.305788 -0.352630 0.323388 +H 7.673368 -0.727048 -1.718204 +H 7.373389 -2.478128 -1.613862 +H 9.732926 -2.863356 -1.664672 +H 10.823486 -2.077728 -0.471282 +H 10.024521 -1.089404 -1.742015 +H 8.228057 -0.351753 1.424529 +H 9.033154 0.392172 -0.003851 +H 9.980314 -0.591332 1.165614 +H 7.843810 -2.718845 1.530683 +H 8.349489 -3.799128 0.182031 +H 9.577066 -3.070188 1.274388 +H 1.988346 1.252580 -1.061967 +H 0.973127 3.279682 -0.830217 +H -0.932082 1.997068 -0.946135 +H -2.990939 1.042440 -1.334305 +H -5.348943 1.252594 0.581738 +H -5.339127 0.493702 -0.994595 +H -4.400814 3.351159 -0.752750 +H -5.088131 2.541490 -2.136509 +H -6.553107 4.264025 -1.085463 +H -6.586023 3.370378 0.441437 +H -9.135376 0.983228 -0.516236 +H -8.054904 1.584762 0.786453 +H -7.420839 0.515957 -0.516445 +H -9.005281 3.809376 0.145832 +H -8.782927 4.416187 -1.534949 +H -9.895522 3.043695 -1.217776 +H -8.744014 1.795012 -2.875383 +H -7.503853 3.064984 -3.162592 +H -7.008649 1.389448 -2.729719 +H -2.830710 0.172088 3.134730 +H -4.399768 0.434706 3.875885 +H -2.266707 3.338417 3.631362 +H 0.751439 2.224458 3.615353 +H 1.183242 3.618766 4.589197 +H 3.978485 1.527464 3.459392 +H 2.534181 4.946214 -0.082181 +H 1.736144 5.143305 1.452247 +H 0.517262 5.776475 -1.258908 +H -0.348309 5.899737 0.279489 +H 1.430337 7.496305 1.138225 +H 2.236822 7.410635 -0.444092 +H 1.376389 9.867515 0.957945 +H 0.619808 10.669509 -0.462114 +H 2.162740 9.768528 -0.658104 +H -1.526297 7.758389 0.025978 +H -0.707886 8.603838 1.387765 +H -1.404900 9.541533 0.021353 +H 1.148617 8.369443 -2.430365 +H -0.461510 7.616294 -2.150971 +H -0.314090 9.396566 -2.234060 +H -0.115158 -8.367963 -0.334565 +H 0.300967 -8.845198 -2.019988 +H -0.492600 -10.017131 -0.911466 +H -2.396395 -7.994892 0.315036 +H -2.881666 -9.624009 -0.235986 +H -3.737178 -8.176873 -0.872785 diff --git a/structures_3d/MQWCXKGKQLNYQG-UHFFFAOYSA-N.pdb b/structures_3d/MQWCXKGKQLNYQG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..14d7a21a4dbe9665f0e9fb050c09dc1ca1748141 --- /dev/null +++ b/structures_3d/MQWCXKGKQLNYQG-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 -2.396 -0.278 -0.643 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.233 0.037 0.299 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.451 1.259 -0.216 1.00 0.00 C +HETATM 4 C4 UNL 1 0.975 1.268 0.319 1.00 0.00 C +HETATM 5 C5 UNL 1 1.763 0.047 -0.167 1.00 0.00 C +HETATM 6 C6 UNL 1 0.888 -1.189 -0.399 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.334 -1.196 0.516 1.00 0.00 C +HETATM 8 O1 UNL 1 2.762 -0.269 0.801 1.00 0.00 O +HETATM 9 H1 UNL 1 -3.040 0.598 -0.771 1.00 0.00 H +HETATM 10 H2 UNL 1 -2.037 -0.584 -1.631 1.00 0.00 H +HETATM 11 H3 UNL 1 -3.012 -1.089 -0.241 1.00 0.00 H +HETATM 12 H4 UNL 1 -1.670 0.295 1.274 1.00 0.00 H +HETATM 13 H5 UNL 1 -0.420 1.264 -1.313 1.00 0.00 H +HETATM 14 H6 UNL 1 -0.969 2.177 0.084 1.00 0.00 H +HETATM 15 H7 UNL 1 1.491 2.181 -0.001 1.00 0.00 H +HETATM 16 H8 UNL 1 0.958 1.305 1.416 1.00 0.00 H +HETATM 17 H9 UNL 1 2.287 0.283 -1.101 1.00 0.00 H +HETATM 18 H10 UNL 1 1.468 -2.106 -0.241 1.00 0.00 H +HETATM 19 H11 UNL 1 0.543 -1.199 -1.441 1.00 0.00 H +HETATM 20 H12 UNL 1 0.011 -1.204 1.559 1.00 0.00 H +HETATM 21 H13 UNL 1 -0.903 -2.122 0.377 1.00 0.00 H +HETATM 22 H14 UNL 1 3.319 0.520 0.915 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 7 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 8 17 +CONECT 6 7 18 19 +CONECT 7 20 21 +CONECT 8 22 +END diff --git a/structures_3d/MQWCXKGKQLNYQG-UHFFFAOYSA-N.sdf b/structures_3d/MQWCXKGKQLNYQG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b4bb8760e506648afa6ffad5fe5b674dc0a5b808 --- /dev/null +++ b/structures_3d/MQWCXKGKQLNYQG-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -2.3961 -0.2780 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2332 0.0373 0.2995 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4506 1.2587 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9746 1.2682 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7632 0.0474 -0.1666 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8879 -1.1891 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3343 -1.1955 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7623 -0.2691 0.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0404 0.5983 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0369 -0.5837 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0124 -1.0893 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6697 0.2954 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4200 1.2639 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9690 2.1770 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4910 2.1812 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9585 1.3052 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2866 0.2828 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4680 -2.1057 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5429 -1.1988 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0111 -1.2039 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9027 -2.1225 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3189 0.5202 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 7 2 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 1 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 6 + 6 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 + 8 22 1 0 +M END diff --git a/structures_3d/MQWCXKGKQLNYQG-UHFFFAOYSA-N.xyz b/structures_3d/MQWCXKGKQLNYQG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..04f72ea1d31e8dc3ef1966a01905970be7f5c211 --- /dev/null +++ b/structures_3d/MQWCXKGKQLNYQG-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C -2.396057 -0.277995 -0.642736 +C -1.233163 0.037315 0.299497 +C -0.450576 1.258695 -0.215982 +C 0.974578 1.268185 0.318787 +C 1.763209 0.047350 -0.166568 +C 0.887880 -1.189115 -0.399268 +C -0.334333 -1.195544 0.516365 +O 2.762333 -0.269117 0.801239 +H -3.040361 0.598325 -0.770584 +H -2.036875 -0.583696 -1.631152 +H -3.012373 -1.089298 -0.241134 +H -1.669693 0.295420 1.273735 +H -0.419983 1.263884 -1.313253 +H -0.969034 2.177026 0.084398 +H 1.491006 2.181173 -0.001169 +H 0.958493 1.305215 1.415904 +H 2.286630 0.282769 -1.100561 +H 1.468020 -2.105661 -0.241143 +H 0.542948 -1.198759 -1.440692 +H 0.011092 -1.203911 1.558611 +H -0.902691 -2.122477 0.376619 +H 3.318948 0.520216 0.914967 diff --git a/structures_3d/MSBXTPRURXJCPF-UHFFFAOYSA-N.pdb b/structures_3d/MSBXTPRURXJCPF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d36270e601b2b31cd7866cc3ce9c16437fef3d70 --- /dev/null +++ b/structures_3d/MSBXTPRURXJCPF-UHFFFAOYSA-N.pdb @@ -0,0 +1,169 @@ +HETATM 1 C1 UNL 1 -2.979 -3.932 1.638 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.666 -4.396 1.278 1.00 0.00 N +HETATM 3 C2 UNL 1 -1.363 -5.149 0.089 1.00 0.00 C +HETATM 4 C3 UNL 1 0.188 -5.323 0.144 1.00 0.00 C +HETATM 5 N2 UNL 1 0.564 -4.643 1.358 1.00 0.00 N +HETATM 6 C4 UNL 1 -0.530 -4.106 2.014 1.00 0.00 C +HETATM 7 O1 UNL 1 -0.496 -3.467 3.050 1.00 0.00 O +HETATM 8 C5 UNL 1 1.918 -4.476 1.812 1.00 0.00 C +HETATM 9 N3 UNL 1 2.520 -3.248 1.372 1.00 0.00 N +HETATM 10 C6 UNL 1 2.205 -2.585 0.137 1.00 0.00 C +HETATM 11 C7 UNL 1 3.122 -1.340 0.134 1.00 0.00 C +HETATM 12 N4 UNL 1 3.856 -1.442 1.365 1.00 0.00 N +HETATM 13 C8 UNL 1 3.548 -2.609 2.047 1.00 0.00 C +HETATM 14 O2 UNL 1 4.094 -3.009 3.061 1.00 0.00 O +HETATM 15 C9 UNL 1 4.852 -0.504 1.799 1.00 0.00 C +HETATM 16 N5 UNL 1 4.608 0.839 1.343 1.00 0.00 N +HETATM 17 C10 UNL 1 5.139 1.398 0.126 1.00 0.00 C +HETATM 18 C11 UNL 1 4.515 2.828 0.072 1.00 0.00 C +HETATM 19 N6 UNL 1 3.708 2.894 1.264 1.00 0.00 N +HETATM 20 C12 UNL 1 3.772 1.724 2.001 1.00 0.00 C +HETATM 21 O3 UNL 1 3.176 1.503 3.039 1.00 0.00 O +HETATM 22 C13 UNL 1 2.876 4.010 1.624 1.00 0.00 C +HETATM 23 N7 UNL 1 1.524 3.887 1.158 1.00 0.00 N +HETATM 24 C14 UNL 1 1.137 3.204 -0.045 1.00 0.00 C +HETATM 25 C15 UNL 1 -0.399 3.375 -0.099 1.00 0.00 C +HETATM 26 N8 UNL 1 -0.707 4.139 1.078 1.00 0.00 N +HETATM 27 C16 UNL 1 0.440 4.500 1.767 1.00 0.00 C +HETATM 28 O4 UNL 1 0.489 5.238 2.737 1.00 0.00 O +HETATM 29 C17 UNL 1 -2.028 4.561 1.451 1.00 0.00 C +HETATM 30 N9 UNL 1 -3.059 3.651 1.027 1.00 0.00 N +HETATM 31 C18 UNL 1 -3.777 3.752 -0.218 1.00 0.00 C +HETATM 32 C19 UNL 1 -4.703 2.495 -0.214 1.00 0.00 C +HETATM 33 N10 UNL 1 -4.389 1.843 1.031 1.00 0.00 N +HETATM 34 C20 UNL 1 -3.427 2.530 1.750 1.00 0.00 C +HETATM 35 O5 UNL 1 -2.966 2.193 2.826 1.00 0.00 O +HETATM 36 C21 UNL 1 -4.952 0.591 1.461 1.00 0.00 C +HETATM 37 N11 UNL 1 -4.161 -0.548 1.087 1.00 0.00 N +HETATM 38 C22 UNL 1 -3.342 -0.619 -0.091 1.00 0.00 C +HETATM 39 C23 UNL 1 -2.724 -2.035 -0.035 1.00 0.00 C +HETATM 40 N12 UNL 1 -3.265 -2.606 1.167 1.00 0.00 N +HETATM 41 C24 UNL 1 -4.168 -1.750 1.777 1.00 0.00 C +HETATM 42 O6 UNL 1 -4.855 -2.011 2.750 1.00 0.00 O +HETATM 43 N13 UNL 1 -3.182 -2.666 -1.241 1.00 0.00 N +HETATM 44 C25 UNL 1 -2.871 -4.014 -1.624 1.00 0.00 C +HETATM 45 N14 UNL 1 -1.585 -4.458 -1.156 1.00 0.00 N +HETATM 46 C26 UNL 1 -0.403 -4.207 -1.830 1.00 0.00 C +HETATM 47 O7 UNL 1 -0.299 -3.623 -2.893 1.00 0.00 O +HETATM 48 N15 UNL 1 0.644 -4.709 -1.076 1.00 0.00 N +HETATM 49 C27 UNL 1 2.026 -4.564 -1.449 1.00 0.00 C +HETATM 50 N16 UNL 1 2.599 -3.313 -1.036 1.00 0.00 N +HETATM 51 C28 UNL 1 3.666 -2.706 -1.680 1.00 0.00 C +HETATM 52 O8 UNL 1 4.274 -3.156 -2.636 1.00 0.00 O +HETATM 53 N17 UNL 1 3.928 -1.503 -1.044 1.00 0.00 N +HETATM 54 C29 UNL 1 4.950 -0.585 -1.463 1.00 0.00 C +HETATM 55 N18 UNL 1 4.681 0.778 -1.091 1.00 0.00 N +HETATM 56 C30 UNL 1 3.890 1.629 -1.842 1.00 0.00 C +HETATM 57 O9 UNL 1 3.358 1.356 -2.903 1.00 0.00 O +HETATM 58 N19 UNL 1 3.786 2.835 -1.170 1.00 0.00 N +HETATM 59 C31 UNL 1 2.981 3.932 -1.637 1.00 0.00 C +HETATM 60 N20 UNL 1 1.601 3.832 -1.251 1.00 0.00 N +HETATM 61 C32 UNL 1 0.560 4.409 -1.960 1.00 0.00 C +HETATM 62 O10 UNL 1 0.671 5.096 -2.962 1.00 0.00 O +HETATM 63 N21 UNL 1 -0.630 4.078 -1.330 1.00 0.00 N +HETATM 64 C33 UNL 1 -1.924 4.475 -1.811 1.00 0.00 C +HETATM 65 N22 UNL 1 -2.980 3.586 -1.406 1.00 0.00 N +HETATM 66 C34 UNL 1 -3.304 2.429 -2.093 1.00 0.00 C +HETATM 67 O11 UNL 1 -2.774 2.037 -3.117 1.00 0.00 O +HETATM 68 N23 UNL 1 -4.313 1.780 -1.403 1.00 0.00 N +HETATM 69 C35 UNL 1 -4.849 0.506 -1.801 1.00 0.00 C +HETATM 70 N24 UNL 1 -4.084 -0.610 -1.321 1.00 0.00 N +HETATM 71 C36 UNL 1 -4.046 -1.844 -1.950 1.00 0.00 C +HETATM 72 O12 UNL 1 -4.670 -2.157 -2.949 1.00 0.00 O +HETATM 73 H1 UNL 1 -3.729 -4.619 1.232 1.00 0.00 H +HETATM 74 H2 UNL 1 -3.078 -3.943 2.729 1.00 0.00 H +HETATM 75 H3 UNL 1 -1.893 -6.108 0.095 1.00 0.00 H +HETATM 76 H4 UNL 1 0.491 -6.374 0.183 1.00 0.00 H +HETATM 77 H5 UNL 1 2.526 -5.314 1.455 1.00 0.00 H +HETATM 78 H6 UNL 1 1.935 -4.497 2.908 1.00 0.00 H +HETATM 79 H7 UNL 1 1.149 -2.300 0.094 1.00 0.00 H +HETATM 80 H8 UNL 1 2.537 -0.416 0.093 1.00 0.00 H +HETATM 81 H9 UNL 1 4.884 -0.512 2.894 1.00 0.00 H +HETATM 82 H10 UNL 1 5.830 -0.836 1.437 1.00 0.00 H +HETATM 83 H11 UNL 1 6.234 1.419 0.159 1.00 0.00 H +HETATM 84 H12 UNL 1 5.273 3.617 0.077 1.00 0.00 H +HETATM 85 H13 UNL 1 2.859 4.109 2.716 1.00 0.00 H +HETATM 86 H14 UNL 1 3.307 4.930 1.216 1.00 0.00 H +HETATM 87 H15 UNL 1 1.418 2.146 -0.013 1.00 0.00 H +HETATM 88 H16 UNL 1 -0.907 2.406 -0.091 1.00 0.00 H +HETATM 89 H17 UNL 1 -2.217 5.549 1.018 1.00 0.00 H +HETATM 90 H18 UNL 1 -2.065 4.664 2.541 1.00 0.00 H +HETATM 91 H19 UNL 1 -4.341 4.689 -0.261 1.00 0.00 H +HETATM 92 H20 UNL 1 -5.765 2.756 -0.254 1.00 0.00 H +HETATM 93 H21 UNL 1 -5.057 0.598 2.551 1.00 0.00 H +HETATM 94 H22 UNL 1 -5.954 0.479 1.033 1.00 0.00 H +HETATM 95 H23 UNL 1 -2.566 0.154 -0.086 1.00 0.00 H +HETATM 96 H24 UNL 1 -1.630 -1.990 0.001 1.00 0.00 H +HETATM 97 H25 UNL 1 -3.647 -4.680 -1.234 1.00 0.00 H +HETATM 98 H26 UNL 1 -2.897 -4.080 -2.718 1.00 0.00 H +HETATM 99 H27 UNL 1 2.115 -4.645 -2.538 1.00 0.00 H +HETATM 100 H28 UNL 1 2.607 -5.380 -1.008 1.00 0.00 H +HETATM 101 H29 UNL 1 5.905 -0.898 -1.027 1.00 0.00 H +HETATM 102 H30 UNL 1 5.048 -0.648 -2.553 1.00 0.00 H +HETATM 103 H31 UNL 1 3.389 4.871 -1.248 1.00 0.00 H +HETATM 104 H32 UNL 1 3.033 3.976 -2.731 1.00 0.00 H +HETATM 105 H33 UNL 1 -2.140 5.484 -1.446 1.00 0.00 H +HETATM 106 H34 UNL 1 -1.889 4.519 -2.905 1.00 0.00 H +HETATM 107 H35 UNL 1 -5.876 0.414 -1.431 1.00 0.00 H +HETATM 108 H36 UNL 1 -4.886 0.458 -2.895 1.00 0.00 H +CONECT 1 2 40 73 74 +CONECT 2 3 6 +CONECT 3 4 45 75 +CONECT 4 5 48 76 +CONECT 5 6 8 +CONECT 6 7 7 +CONECT 8 9 77 78 +CONECT 9 10 13 +CONECT 10 11 50 79 +CONECT 11 12 53 80 +CONECT 12 13 15 +CONECT 13 14 14 +CONECT 15 16 81 82 +CONECT 16 17 20 +CONECT 17 18 55 83 +CONECT 18 19 58 84 +CONECT 19 20 22 +CONECT 20 21 21 +CONECT 22 23 85 86 +CONECT 23 24 27 +CONECT 24 25 60 87 +CONECT 25 26 63 88 +CONECT 26 27 29 +CONECT 27 28 28 +CONECT 29 30 89 90 +CONECT 30 31 34 +CONECT 31 32 65 91 +CONECT 32 33 68 92 +CONECT 33 34 36 +CONECT 34 35 35 +CONECT 36 37 93 94 +CONECT 37 38 41 +CONECT 38 39 70 95 +CONECT 39 40 43 96 +CONECT 40 41 +CONECT 41 42 42 +CONECT 43 44 71 +CONECT 44 45 97 98 +CONECT 45 46 +CONECT 46 47 47 48 +CONECT 48 49 +CONECT 49 50 99 100 +CONECT 50 51 +CONECT 51 52 52 53 +CONECT 53 54 +CONECT 54 55 101 102 +CONECT 55 56 +CONECT 56 57 57 58 +CONECT 58 59 +CONECT 59 60 103 104 +CONECT 60 61 +CONECT 61 62 62 63 +CONECT 63 64 +CONECT 64 65 105 106 +CONECT 65 66 +CONECT 66 67 67 68 +CONECT 68 69 +CONECT 69 70 107 108 +CONECT 70 71 +CONECT 71 72 72 +END diff --git a/structures_3d/MSBXTPRURXJCPF-UHFFFAOYSA-N.sdf b/structures_3d/MSBXTPRURXJCPF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..970f99b6e9fa61aaa20d661c43919e6866f10d2e --- /dev/null +++ b/structures_3d/MSBXTPRURXJCPF-UHFFFAOYSA-N.sdf @@ -0,0 +1,239 @@ + + RDKit 3D + +108126 0 0 0 0 0 0 0 0999 V2000 + -2.9794 -3.9322 1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6658 -4.3960 1.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3631 -5.1494 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1877 -5.3225 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5636 -4.6432 1.3575 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5300 -4.1063 2.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4961 -3.4673 3.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9183 -4.4756 1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5197 -3.2482 1.3718 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2050 -2.5847 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1222 -1.3401 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8558 -1.4425 1.3646 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5483 -2.6094 2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0939 -3.0093 3.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8517 -0.5037 1.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6081 0.8391 1.3433 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1394 1.3977 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5147 2.8275 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7084 2.8937 1.2638 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7722 1.7243 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1758 1.5032 3.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8758 4.0101 1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5236 3.8869 1.1575 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1368 3.2040 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3988 3.3754 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7071 4.1388 1.0778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4401 4.5003 1.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4887 5.2377 2.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0281 4.5607 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0589 3.6508 1.0273 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7765 3.7520 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7026 2.4949 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3893 1.8433 1.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4267 2.5298 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9657 2.1929 2.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9520 0.5907 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1608 -0.5478 1.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3422 -0.6191 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7235 -2.0350 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2646 -2.6061 1.1667 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1676 -1.7498 1.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8551 -2.0114 2.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1822 -2.6656 -1.2414 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8706 -4.0140 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5848 -4.4579 -1.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4026 -4.2069 -1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2988 -3.6232 -2.8931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6442 -4.7090 -1.0764 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0263 -4.5638 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5994 -3.3133 -1.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6660 -2.7058 -1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2742 -3.1562 -2.6361 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9284 -1.5027 -1.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9502 -0.5852 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6813 0.7783 -1.0907 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8902 1.6295 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3577 1.3565 -2.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7857 2.8347 -1.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9807 3.9318 -1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6014 3.8324 -1.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5597 4.4094 -1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6711 5.0963 -2.9616 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6299 4.0782 -1.3303 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9236 4.4749 -1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9804 3.5864 -1.4064 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3037 2.4290 -2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7743 2.0365 -3.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3126 1.7804 -1.4026 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8492 0.5064 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0836 -0.6096 -1.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0455 -1.8444 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6700 -2.1572 -2.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7293 -4.6191 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0782 -3.9427 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8928 -6.1076 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4913 -6.3738 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5260 -5.3137 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9353 -4.4974 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1485 -2.2999 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5366 -0.4157 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8839 -0.5119 2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8303 -0.8363 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2337 1.4188 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2729 3.6173 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8593 4.1087 2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3071 4.9298 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4176 2.1461 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9072 2.4057 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2175 5.5487 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0652 4.6641 2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3411 4.6891 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7650 2.7564 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0568 0.5982 2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9540 0.4788 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5664 0.1537 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6300 -1.9897 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6474 -4.6797 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8975 -4.0798 -2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1154 -4.6449 -2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6073 -5.3804 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9047 -0.8978 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0478 -0.6480 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3885 4.8706 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0332 3.9763 -2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1401 5.4844 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8895 4.5194 -2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8758 0.4144 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8861 0.4580 -2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 12 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 19 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 26 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 2 0 + 33 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 2 0 + 39 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 2 0 + 46 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 2 0 + 51 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 2 0 + 56 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 2 0 + 61 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 2 0 + 66 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 2 0 + 40 1 1 0 + 71 43 1 0 + 6 2 1 0 + 58 18 1 0 + 45 3 1 0 + 48 4 1 0 + 13 9 1 0 + 27 23 1 0 + 34 30 1 0 + 41 37 1 0 + 50 10 1 0 + 53 11 1 0 + 20 16 1 0 + 60 24 1 0 + 55 17 1 0 + 63 25 1 0 + 65 31 1 0 + 68 32 1 0 + 70 38 1 0 + 1 73 1 0 + 1 74 1 0 + 3 75 1 0 + 4 76 1 0 + 8 77 1 0 + 8 78 1 0 + 10 79 1 0 + 11 80 1 0 + 15 81 1 0 + 15 82 1 0 + 17 83 1 0 + 18 84 1 0 + 22 85 1 0 + 22 86 1 0 + 24 87 1 0 + 25 88 1 0 + 29 89 1 0 + 29 90 1 0 + 31 91 1 0 + 32 92 1 0 + 36 93 1 0 + 36 94 1 0 + 38 95 1 0 + 39 96 1 0 + 44 97 1 0 + 44 98 1 0 + 49 99 1 0 + 49100 1 0 + 54101 1 0 + 54102 1 0 + 59103 1 0 + 59104 1 0 + 64105 1 0 + 64106 1 0 + 69107 1 0 + 69108 1 0 +M END diff --git a/structures_3d/MSBXTPRURXJCPF-UHFFFAOYSA-N.xyz b/structures_3d/MSBXTPRURXJCPF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9014cfec287c4ed1996c2ce4ac4941ce91a57645 --- /dev/null +++ b/structures_3d/MSBXTPRURXJCPF-UHFFFAOYSA-N.xyz @@ -0,0 +1,110 @@ +108 + +C -2.979414 -3.932221 1.637775 +N -1.665779 -4.396046 1.278267 +C -1.363103 -5.149372 0.088518 +C 0.187678 -5.322543 0.144247 +N 0.563628 -4.643193 1.357542 +C -0.530040 -4.106251 2.013802 +O -0.496061 -3.467315 3.049789 +C 1.918299 -4.475586 1.812376 +N 2.519662 -3.248163 1.371849 +C 2.204991 -2.584710 0.137242 +C 3.122248 -1.340059 0.133849 +N 3.855769 -1.442490 1.364615 +C 3.548340 -2.609406 2.046544 +O 4.093858 -3.009309 3.061266 +C 4.851700 -0.503710 1.798695 +N 4.608100 0.839067 1.343256 +C 5.139350 1.397731 0.126493 +C 4.514656 2.827544 0.071980 +N 3.708417 2.893666 1.263840 +C 3.772161 1.724278 2.000840 +O 3.175769 1.503176 3.039169 +C 2.875755 4.010072 1.624439 +N 1.523575 3.886899 1.157528 +C 1.136822 3.204039 -0.045450 +C -0.398799 3.375392 -0.099140 +N -0.707099 4.138773 1.077777 +C 0.440111 4.500313 1.766592 +O 0.488726 5.237714 2.736688 +C -2.028052 4.560676 1.450807 +N -3.058888 3.650835 1.027304 +C -3.776520 3.751978 -0.217517 +C -4.702572 2.494908 -0.214283 +N -4.389285 1.843268 1.031470 +C -3.426733 2.529843 1.750495 +O -2.965667 2.192906 2.825981 +C -4.951970 0.590694 1.460663 +N -4.160775 -0.547843 1.086974 +C -3.342161 -0.619097 -0.091087 +C -2.723513 -2.035037 -0.035156 +N -3.264621 -2.606087 1.166677 +C -4.167586 -1.749829 1.777107 +O -4.855088 -2.011425 2.749850 +N -3.182219 -2.665582 -1.241444 +C -2.870589 -4.013979 -1.624228 +N -1.584802 -4.457875 -1.155506 +C -0.402565 -4.206925 -1.829533 +O -0.298827 -3.623197 -2.893084 +N 0.644201 -4.708974 -1.076364 +C 2.026259 -4.563752 -1.448953 +N 2.599378 -3.313334 -1.036296 +C 3.666029 -2.705808 -1.679884 +O 4.274246 -3.156206 -2.636112 +N 3.928371 -1.502665 -1.043824 +C 4.950155 -0.585185 -1.463120 +N 4.681275 0.778264 -1.090735 +C 3.890209 1.629463 -1.842289 +O 3.357672 1.356473 -2.902534 +N 3.785726 2.834736 -1.170346 +C 2.980666 3.931802 -1.637315 +N 1.601404 3.832360 -1.250734 +C 0.559672 4.409406 -1.960039 +O 0.671055 5.096270 -2.961574 +N -0.629861 4.078164 -1.330304 +C -1.923568 4.474903 -1.810616 +N -2.980362 3.586407 -1.406429 +C -3.303660 2.429031 -2.092674 +O -2.774328 2.036550 -3.116513 +N -4.312638 1.780350 -1.402591 +C -4.849207 0.506365 -1.801172 +N -4.083638 -0.609561 -1.321256 +C -4.045510 -1.844441 -1.949826 +O -4.670036 -2.157160 -2.949373 +H -3.729312 -4.619096 1.231513 +H -3.078216 -3.942705 2.729114 +H -1.892826 -6.107620 0.094943 +H 0.491317 -6.373792 0.182953 +H 2.526035 -5.313712 1.455461 +H 1.935273 -4.497394 2.907892 +H 1.148541 -2.299888 0.094259 +H 2.536603 -0.415705 0.093399 +H 4.883861 -0.511917 2.894037 +H 5.830285 -0.836289 1.437090 +H 6.233653 1.418752 0.158864 +H 5.272877 3.617284 0.077047 +H 2.859263 4.108728 2.715594 +H 3.307128 4.929804 1.216065 +H 1.417561 2.146129 -0.012738 +H -0.907178 2.405652 -0.090835 +H -2.217474 5.548707 1.018439 +H -2.065245 4.664086 2.541055 +H -4.341108 4.689092 -0.260716 +H -5.764950 2.756439 -0.254248 +H -5.056764 0.598208 2.551467 +H -5.953962 0.478786 1.033265 +H -2.566423 0.153702 -0.086183 +H -1.630027 -1.989708 0.001427 +H -3.647446 -4.679652 -1.233696 +H -2.897486 -4.079843 -2.717843 +H 2.115422 -4.644934 -2.538214 +H 2.607340 -5.380418 -1.007796 +H 5.904686 -0.897769 -1.027065 +H 5.047832 -0.647963 -2.552729 +H 3.388517 4.870594 -1.248449 +H 3.033234 3.976304 -2.730956 +H -2.140069 5.484372 -1.445705 +H -1.889491 4.519403 -2.905090 +H -5.875754 0.414414 -1.431350 +H -4.886096 0.457967 -2.895272 diff --git a/structures_3d/MSWZFWKMSRAUBD-IVMDWMLBSA-N.pdb b/structures_3d/MSWZFWKMSRAUBD-IVMDWMLBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fd7febcc3117a6f2de9c6eed31da1c1594592199 --- /dev/null +++ b/structures_3d/MSWZFWKMSRAUBD-IVMDWMLBSA-N.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 2.127 -0.091 -0.232 1.00 0.00 C +HETATM 2 C2 UNL 1 1.042 -0.384 0.820 1.00 0.00 C +HETATM 3 C3 UNL 1 0.094 0.806 1.079 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.323 0.537 0.550 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.307 -0.173 -0.808 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.486 -1.487 -0.681 1.00 0.00 C +HETATM 7 O1 UNL 1 0.296 -1.570 0.508 1.00 0.00 O +HETATM 8 O2 UNL 1 -1.389 -2.584 -0.646 1.00 0.00 O +HETATM 9 N1 UNL 1 -0.781 0.739 -1.858 1.00 0.00 N +HETATM 10 O3 UNL 1 -2.048 1.778 0.456 1.00 0.00 O +HETATM 11 O4 UNL 1 -0.048 1.058 2.496 1.00 0.00 O +HETATM 12 O5 UNL 1 3.026 0.905 0.239 1.00 0.00 O +HETATM 13 H1 UNL 1 1.704 0.248 -1.179 1.00 0.00 H +HETATM 14 H2 UNL 1 2.698 -1.003 -0.439 1.00 0.00 H +HETATM 15 H3 UNL 1 1.569 -0.605 1.756 1.00 0.00 H +HETATM 16 H4 UNL 1 0.500 1.736 0.666 1.00 0.00 H +HETATM 17 H5 UNL 1 -1.881 -0.079 1.268 1.00 0.00 H +HETATM 18 H6 UNL 1 -2.341 -0.395 -1.100 1.00 0.00 H +HETATM 19 H7 UNL 1 0.159 -1.635 -1.554 1.00 0.00 H +HETATM 20 H8 UNL 1 -0.818 -3.370 -0.616 1.00 0.00 H +HETATM 21 H9 UNL 1 -1.255 1.639 -1.713 1.00 0.00 H +HETATM 22 H10 UNL 1 -1.115 0.409 -2.765 1.00 0.00 H +HETATM 23 H11 UNL 1 -1.880 2.238 1.302 1.00 0.00 H +HETATM 24 H12 UNL 1 -0.202 0.200 2.930 1.00 0.00 H +HETATM 25 H13 UNL 1 3.659 1.082 -0.479 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 7 15 +CONECT 3 4 11 16 +CONECT 4 5 10 17 +CONECT 5 6 9 18 +CONECT 6 7 8 19 +CONECT 8 20 +CONECT 9 21 22 +CONECT 10 23 +CONECT 11 24 +CONECT 12 25 +END diff --git a/structures_3d/MSWZFWKMSRAUBD-IVMDWMLBSA-N.sdf b/structures_3d/MSWZFWKMSRAUBD-IVMDWMLBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..493db06b6c7f3319c356561669def6784e587df8 --- /dev/null +++ b/structures_3d/MSWZFWKMSRAUBD-IVMDWMLBSA-N.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + 2.1266 -0.0911 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0423 -0.3839 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0944 0.8064 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3234 0.5367 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3071 -0.1731 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4861 -1.4868 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2963 -1.5704 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3887 -2.5840 -0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7811 0.7387 -1.8582 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0481 1.7776 0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0477 1.0584 2.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0259 0.9051 0.2388 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7037 0.2481 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6978 -1.0027 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5692 -0.6054 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4998 1.7364 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8814 -0.0788 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3413 -0.3948 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1591 -1.6348 -1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8179 -3.3699 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2547 1.6392 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1146 0.4089 -2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8797 2.2382 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2025 0.1996 2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6591 1.0824 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 5 9 1 0 + 4 10 1 0 + 3 11 1 0 + 1 12 1 0 + 7 2 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 3 16 1 0 + 4 17 1 0 + 5 18 1 0 + 6 19 1 0 + 8 20 1 0 + 9 21 1 0 + 9 22 1 0 + 10 23 1 0 + 11 24 1 0 + 12 25 1 0 +M END diff --git a/structures_3d/MSWZFWKMSRAUBD-IVMDWMLBSA-N.xyz b/structures_3d/MSWZFWKMSRAUBD-IVMDWMLBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..78094ed920ac1e30205f7cf9207e93d6ed10abac --- /dev/null +++ b/structures_3d/MSWZFWKMSRAUBD-IVMDWMLBSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C 2.126600 -0.091069 -0.231701 +C 1.042316 -0.383949 0.819524 +C 0.094360 0.806440 1.079260 +C -1.323420 0.536730 0.550155 +C -1.307065 -0.173070 -0.807773 +C -0.486138 -1.486753 -0.680620 +O 0.296342 -1.570397 0.507570 +O -1.388694 -2.583989 -0.645892 +N -0.781110 0.738652 -1.858249 +O -2.048096 1.777559 0.456248 +O -0.047714 1.058367 2.495645 +O 3.025937 0.905085 0.238791 +H 1.703736 0.248063 -1.179384 +H 2.697839 -1.002654 -0.439094 +H 1.569204 -0.605394 1.756423 +H 0.499758 1.736395 0.666235 +H -1.881393 -0.078813 1.267900 +H -2.341317 -0.394797 -1.100126 +H 0.159074 -1.634816 -1.554418 +H -0.817871 -3.369912 -0.615956 +H -1.254662 1.639234 -1.712674 +H -1.114629 0.408899 -2.765148 +H -1.879651 2.238227 1.301837 +H -0.202467 0.199604 2.930049 +H 3.659062 1.082358 -0.478603 diff --git a/structures_3d/MTCFGRXMJLQNBG-REOHCLBHSA-N.pdb b/structures_3d/MTCFGRXMJLQNBG-REOHCLBHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..56af627d5d32239920834237739f560b3b1a9352 --- /dev/null +++ b/structures_3d/MTCFGRXMJLQNBG-REOHCLBHSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 N1 UNL 1 -1.162 1.164 -0.058 1.00 0.00 N +HETATM 2 C1 UNL 1 -0.315 0.055 0.472 1.00 0.00 C +HETATM 3 C2 UNL 1 1.158 0.469 0.460 1.00 0.00 C +HETATM 4 O1 UNL 1 1.608 1.522 0.032 1.00 0.00 O +HETATM 5 O2 UNL 1 1.972 -0.433 1.043 1.00 0.00 O +HETATM 6 C3 UNL 1 -0.525 -1.225 -0.347 1.00 0.00 C +HETATM 7 O3 UNL 1 -0.693 -0.922 -1.735 1.00 0.00 O +HETATM 8 H1 UNL 1 -1.073 1.953 0.587 1.00 0.00 H +HETATM 9 H2 UNL 1 -0.692 1.511 -0.904 1.00 0.00 H +HETATM 10 H3 UNL 1 -0.588 -0.121 1.518 1.00 0.00 H +HETATM 11 H4 UNL 1 2.865 -0.034 0.964 1.00 0.00 H +HETATM 12 H5 UNL 1 0.309 -1.927 -0.255 1.00 0.00 H +HETATM 13 H6 UNL 1 -1.436 -1.736 -0.018 1.00 0.00 H +HETATM 14 H7 UNL 1 -1.428 -0.277 -1.759 1.00 0.00 H +CONECT 1 2 8 9 +CONECT 2 3 6 10 +CONECT 3 4 4 5 +CONECT 5 11 +CONECT 6 7 12 13 +CONECT 7 14 +END diff --git a/structures_3d/MTCFGRXMJLQNBG-REOHCLBHSA-N.sdf b/structures_3d/MTCFGRXMJLQNBG-REOHCLBHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..821ec31227d674e3322a23c0cf8fcdee5ff01802 --- /dev/null +++ b/structures_3d/MTCFGRXMJLQNBG-REOHCLBHSA-N.sdf @@ -0,0 +1,32 @@ + + RDKit 3D + + 14 13 0 0 0 0 0 0 0 0999 V2000 + -1.1624 1.1644 -0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3149 0.0553 0.4716 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1579 0.4691 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6082 1.5220 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9721 -0.4328 1.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5248 -1.2251 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6935 -0.9222 -1.7352 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0727 1.9533 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6924 1.5110 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5883 -0.1213 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8651 -0.0342 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3094 -1.9265 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4362 -1.7364 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4275 -0.2766 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 1 + 5 11 1 0 + 6 12 1 0 + 6 13 1 0 + 7 14 1 0 +M END diff --git a/structures_3d/MTCFGRXMJLQNBG-REOHCLBHSA-N.xyz b/structures_3d/MTCFGRXMJLQNBG-REOHCLBHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4dd7ef9fbfbc900e135861c26424588dee7be60b --- /dev/null +++ b/structures_3d/MTCFGRXMJLQNBG-REOHCLBHSA-N.xyz @@ -0,0 +1,16 @@ +14 + +N -1.162388 1.164382 -0.058247 +C -0.314936 0.055329 0.471623 +C 1.157892 0.469103 0.460317 +O 1.608223 1.522001 0.032265 +O 1.972126 -0.432790 1.042992 +C -0.524795 -1.225054 -0.347250 +O -0.693459 -0.922190 -1.735182 +H -1.072691 1.953284 0.587408 +H -0.692409 1.510963 -0.903564 +H -0.588339 -0.121305 1.518157 +H 2.865091 -0.034245 0.963601 +H 0.309397 -1.926537 -0.254663 +H -1.436195 -1.736386 -0.018488 +H -1.427515 -0.276555 -1.758968 diff --git a/structures_3d/MTCFGRXMJLQNBG-UHFFFAOYSA-N.pdb b/structures_3d/MTCFGRXMJLQNBG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c93add8ac5122828e194bc798d0d0f1d68adc170 --- /dev/null +++ b/structures_3d/MTCFGRXMJLQNBG-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 O1 UNL 1 -1.329 1.046 1.217 1.00 0.00 O +HETATM 2 C1 UNL 1 -0.683 1.195 -0.051 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.118 -0.146 -0.538 1.00 0.00 C +HETATM 4 C3 UNL 1 1.270 -0.395 0.055 1.00 0.00 C +HETATM 5 O2 UNL 1 1.592 -1.333 0.769 1.00 0.00 O +HETATM 6 O3 UNL 1 2.189 0.512 -0.333 1.00 0.00 O +HETATM 7 N1 UNL 1 -1.036 -1.267 -0.180 1.00 0.00 N +HETATM 8 H1 UNL 1 -1.984 0.333 1.078 1.00 0.00 H +HETATM 9 H2 UNL 1 -1.439 1.562 -0.753 1.00 0.00 H +HETATM 10 H3 UNL 1 0.086 1.965 0.052 1.00 0.00 H +HETATM 11 H4 UNL 1 -0.000 -0.128 -1.628 1.00 0.00 H +HETATM 12 H5 UNL 1 3.012 0.224 0.116 1.00 0.00 H +HETATM 13 H6 UNL 1 -0.888 -1.456 0.819 1.00 0.00 H +HETATM 14 H7 UNL 1 -0.673 -2.114 -0.624 1.00 0.00 H +CONECT 1 2 8 +CONECT 2 3 9 10 +CONECT 3 4 7 11 +CONECT 4 5 5 6 +CONECT 6 12 +CONECT 7 13 14 +END diff --git a/structures_3d/MTCFGRXMJLQNBG-UHFFFAOYSA-N.sdf b/structures_3d/MTCFGRXMJLQNBG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..db99fbb1dd5eceb4e739221bef66b1d58aef9c8c --- /dev/null +++ b/structures_3d/MTCFGRXMJLQNBG-UHFFFAOYSA-N.sdf @@ -0,0 +1,32 @@ + + RDKit 3D + + 14 13 0 0 0 0 0 0 0 0999 V2000 + -1.3289 1.0462 1.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6832 1.1947 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1177 -0.1456 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2704 -0.3946 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5921 -1.3333 0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1890 0.5120 -0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0362 -1.2666 -0.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9836 0.3332 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4393 1.5617 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0865 1.9652 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0002 -0.1276 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0124 0.2241 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8881 -1.4557 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6731 -2.1138 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 3 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 6 12 1 0 + 7 13 1 0 + 7 14 1 0 +M END diff --git a/structures_3d/MTCFGRXMJLQNBG-UHFFFAOYSA-N.xyz b/structures_3d/MTCFGRXMJLQNBG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a6530b7dcad2be942132a1d621a71ec41def8157 --- /dev/null +++ b/structures_3d/MTCFGRXMJLQNBG-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +O -1.328923 1.046157 1.217239 +C -0.683238 1.194733 -0.050650 +C -0.117689 -0.145584 -0.538174 +C 1.270411 -0.394567 0.054908 +O 1.592102 -1.333332 0.768953 +O 2.188969 0.512039 -0.332661 +N -1.036218 -1.266611 -0.179649 +H -1.983598 0.333193 1.078205 +H -1.439279 1.561673 -0.753464 +H 0.086454 1.965203 0.051715 +H -0.000217 -0.127561 -1.627697 +H 3.012416 0.224142 0.116310 +H -0.888051 -1.455683 0.819279 +H -0.673140 -2.113801 -0.624313 diff --git a/structures_3d/MTYBVTYEWJBZQI-UHFFFAOYSA-N.pdb b/structures_3d/MTYBVTYEWJBZQI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ad6f27e2b9c43b5a00f29494f7fe5654eec57c04 --- /dev/null +++ b/structures_3d/MTYBVTYEWJBZQI-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 3.715 0.905 -0.824 1.00 0.00 C +HETATM 2 C2 UNL 1 2.762 0.350 -0.062 1.00 0.00 C +HETATM 3 C3 UNL 1 1.977 -0.870 -0.444 1.00 0.00 C +HETATM 4 N1 UNL 1 0.565 -0.583 -0.661 1.00 0.00 N +HETATM 5 C4 UNL 1 -0.182 -0.410 0.584 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.613 -0.129 0.286 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.644 -0.895 -0.220 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.780 -0.053 -0.273 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.372 1.171 0.202 1.00 0.00 C +HETATM 10 O1 UNL 1 -2.058 1.136 0.543 1.00 0.00 O +HETATM 11 H1 UNL 1 4.255 1.784 -0.485 1.00 0.00 H +HETATM 12 H2 UNL 1 3.974 0.502 -1.798 1.00 0.00 H +HETATM 13 H3 UNL 1 2.552 0.792 0.909 1.00 0.00 H +HETATM 14 H4 UNL 1 2.375 -1.291 -1.375 1.00 0.00 H +HETATM 15 H5 UNL 1 2.108 -1.648 0.317 1.00 0.00 H +HETATM 16 H6 UNL 1 0.475 0.265 -1.221 1.00 0.00 H +HETATM 17 H7 UNL 1 -0.125 -1.323 1.188 1.00 0.00 H +HETATM 18 H8 UNL 1 0.229 0.411 1.183 1.00 0.00 H +HETATM 19 H9 UNL 1 -2.571 -1.931 -0.519 1.00 0.00 H +HETATM 20 H10 UNL 1 -4.773 -0.305 -0.617 1.00 0.00 H +HETATM 21 H11 UNL 1 -3.867 2.120 0.350 1.00 0.00 H +CONECT 1 2 2 11 12 +CONECT 2 3 13 +CONECT 3 4 14 15 +CONECT 4 5 16 +CONECT 5 6 17 18 +CONECT 6 7 7 10 +CONECT 7 8 19 +CONECT 8 9 9 20 +CONECT 9 10 21 +END diff --git a/structures_3d/MTYBVTYEWJBZQI-UHFFFAOYSA-N.sdf b/structures_3d/MTYBVTYEWJBZQI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..807631f566d7a6922604e27b439b719403b18c4e --- /dev/null +++ b/structures_3d/MTYBVTYEWJBZQI-UHFFFAOYSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 3.7145 0.9048 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7616 0.3502 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9766 -0.8695 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5651 -0.5825 -0.6608 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1819 -0.4095 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6132 -0.1287 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6439 -0.8950 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7801 -0.0530 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3717 1.1712 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0579 1.1363 0.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2549 1.7835 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9736 0.5019 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5517 0.7925 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3754 -1.2909 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1081 -1.6481 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4748 0.2646 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1248 -1.3228 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2288 0.4110 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5714 -1.9313 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7728 -0.3049 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8672 2.1204 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 6 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 7 19 1 0 + 8 20 1 0 + 9 21 1 0 +M END diff --git a/structures_3d/MTYBVTYEWJBZQI-UHFFFAOYSA-N.xyz b/structures_3d/MTYBVTYEWJBZQI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3853ef25bf8ed3d7844559b0387e7dc447a64010 --- /dev/null +++ b/structures_3d/MTYBVTYEWJBZQI-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C 3.714536 0.904792 -0.823746 +C 2.761605 0.350191 -0.062304 +C 1.976552 -0.869549 -0.444141 +N 0.565086 -0.582515 -0.660752 +C -0.181945 -0.409510 0.583856 +C -1.613241 -0.128731 0.285864 +C -2.643874 -0.894980 -0.219796 +C -3.780147 -0.053030 -0.272510 +C -3.371731 1.171175 0.201783 +O -2.057909 1.136274 0.542998 +H 4.254897 1.783504 -0.484953 +H 3.973617 0.501927 -1.798195 +H 2.551670 0.792481 0.908529 +H 2.375395 -1.290911 -1.374725 +H 2.108134 -1.648107 0.316717 +H 0.474827 0.264558 -1.221094 +H -0.124832 -1.322755 1.187997 +H 0.228765 0.411007 1.182912 +H -2.571448 -1.931291 -0.519014 +H -4.772785 -0.304894 -0.617409 +H -3.867171 2.120362 0.350173 diff --git a/structures_3d/MUMGGOZAMZWBJJ-DYKIIFRCSA-N.pdb b/structures_3d/MUMGGOZAMZWBJJ-DYKIIFRCSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..306150c23d426dc502ef52f69ffa5ad8efa6a448 --- /dev/null +++ b/structures_3d/MUMGGOZAMZWBJJ-DYKIIFRCSA-N.pdb @@ -0,0 +1,70 @@ +HETATM 1 C1 UNL 1 2.683 0.241 -1.505 1.00 0.00 C +HETATM 2 C2 UNL 1 2.490 -0.176 -0.028 1.00 0.00 C +HETATM 3 C3 UNL 1 1.936 -1.607 0.020 1.00 0.00 C +HETATM 4 C4 UNL 1 0.468 -1.667 -0.448 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.466 -0.725 0.358 1.00 0.00 C +HETATM 6 C6 UNL 1 0.081 0.741 0.405 1.00 0.00 C +HETATM 7 C7 UNL 1 1.558 0.717 0.820 1.00 0.00 C +HETATM 8 C8 UNL 1 2.323 2.028 0.959 1.00 0.00 C +HETATM 9 C9 UNL 1 3.800 1.590 1.029 1.00 0.00 C +HETATM 10 C10 UNL 1 3.832 0.081 0.698 1.00 0.00 C +HETATM 11 O1 UNL 1 3.926 -0.637 1.924 1.00 0.00 O +HETATM 12 C11 UNL 1 -0.240 1.591 -0.841 1.00 0.00 C +HETATM 13 C12 UNL 1 -1.332 1.007 -1.732 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.414 0.424 -0.872 1.00 0.00 C +HETATM 15 C14 UNL 1 -3.629 0.995 -0.813 1.00 0.00 C +HETATM 16 C15 UNL 1 -4.680 0.494 0.104 1.00 0.00 C +HETATM 17 O2 UNL 1 -5.811 0.971 0.037 1.00 0.00 O +HETATM 18 C16 UNL 1 -4.335 -0.611 1.072 1.00 0.00 C +HETATM 19 C17 UNL 1 -2.830 -0.728 1.295 1.00 0.00 C +HETATM 20 C18 UNL 1 -2.004 -0.778 -0.025 1.00 0.00 C +HETATM 21 C19 UNL 1 -2.372 -2.065 -0.797 1.00 0.00 C +HETATM 22 H1 UNL 1 3.466 -0.371 -1.969 1.00 0.00 H +HETATM 23 H2 UNL 1 1.785 0.101 -2.111 1.00 0.00 H +HETATM 24 H3 UNL 1 2.992 1.285 -1.613 1.00 0.00 H +HETATM 25 H4 UNL 1 2.547 -2.277 -0.597 1.00 0.00 H +HETATM 26 H5 UNL 1 1.978 -2.005 1.042 1.00 0.00 H +HETATM 27 H6 UNL 1 0.139 -2.706 -0.323 1.00 0.00 H +HETATM 28 H7 UNL 1 0.407 -1.451 -1.518 1.00 0.00 H +HETATM 29 H8 UNL 1 -0.391 -1.106 1.389 1.00 0.00 H +HETATM 30 H9 UNL 1 -0.452 1.234 1.233 1.00 0.00 H +HETATM 31 H10 UNL 1 1.541 0.290 1.838 1.00 0.00 H +HETATM 32 H11 UNL 1 2.027 2.576 1.859 1.00 0.00 H +HETATM 33 H12 UNL 1 2.169 2.694 0.104 1.00 0.00 H +HETATM 34 H13 UNL 1 4.220 1.799 2.019 1.00 0.00 H +HETATM 35 H14 UNL 1 4.377 2.159 0.291 1.00 0.00 H +HETATM 36 H15 UNL 1 4.712 -0.172 0.096 1.00 0.00 H +HETATM 37 H16 UNL 1 4.098 -1.568 1.703 1.00 0.00 H +HETATM 38 H17 UNL 1 0.638 1.799 -1.454 1.00 0.00 H +HETATM 39 H18 UNL 1 -0.567 2.581 -0.491 1.00 0.00 H +HETATM 40 H19 UNL 1 -1.716 1.792 -2.395 1.00 0.00 H +HETATM 41 H20 UNL 1 -0.923 0.231 -2.389 1.00 0.00 H +HETATM 42 H21 UNL 1 -3.904 1.858 -1.410 1.00 0.00 H +HETATM 43 H22 UNL 1 -4.754 -1.548 0.692 1.00 0.00 H +HETATM 44 H23 UNL 1 -4.819 -0.390 2.031 1.00 0.00 H +HETATM 45 H24 UNL 1 -2.505 0.132 1.897 1.00 0.00 H +HETATM 46 H25 UNL 1 -2.630 -1.621 1.901 1.00 0.00 H +HETATM 47 H26 UNL 1 -1.818 -2.149 -1.738 1.00 0.00 H +HETATM 48 H27 UNL 1 -3.433 -2.096 -1.071 1.00 0.00 H +HETATM 49 H28 UNL 1 -2.167 -2.957 -0.196 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 7 10 +CONECT 3 4 25 26 +CONECT 4 5 27 28 +CONECT 5 6 20 29 +CONECT 6 7 12 30 +CONECT 7 8 31 +CONECT 8 9 32 33 +CONECT 9 10 34 35 +CONECT 10 11 36 +CONECT 11 37 +CONECT 12 13 38 39 +CONECT 13 14 40 41 +CONECT 14 15 15 20 +CONECT 15 16 42 +CONECT 16 17 17 18 +CONECT 18 19 43 44 +CONECT 19 20 45 46 +CONECT 20 21 +CONECT 21 47 48 49 +END diff --git a/structures_3d/MUMGGOZAMZWBJJ-DYKIIFRCSA-N.sdf b/structures_3d/MUMGGOZAMZWBJJ-DYKIIFRCSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c353d1de6595020753a6355b1aacc010b0948d05 --- /dev/null +++ b/structures_3d/MUMGGOZAMZWBJJ-DYKIIFRCSA-N.sdf @@ -0,0 +1,106 @@ + + RDKit 3D + + 49 52 0 0 0 0 0 0 0 0999 V2000 + 2.6828 0.2411 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4896 -0.1765 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9360 -1.6071 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4683 -1.6673 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4663 -0.7248 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0808 0.7408 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5582 0.7174 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3232 2.0277 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8005 1.5900 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8324 0.0814 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9255 -0.6374 1.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2398 1.5914 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3321 1.0068 -1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4137 0.4239 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6294 0.9951 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6802 0.4938 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8112 0.9707 0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3352 -0.6110 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8296 -0.7277 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0044 -0.7776 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3721 -2.0647 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4656 -0.3713 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7853 0.1005 -2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9917 1.2853 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5471 -2.2767 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9784 -2.0051 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1391 -2.7056 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4072 -1.4508 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3915 -1.1058 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4521 1.2344 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5407 0.2897 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0271 2.5758 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1690 2.6939 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2199 1.7989 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3773 2.1589 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7119 -0.1721 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0976 -1.5685 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6379 1.7994 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5668 2.5813 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7160 1.7917 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9230 0.2314 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9044 1.8575 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7542 -1.5478 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8188 -0.3902 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5047 0.1320 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6301 -1.6208 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8181 -2.1487 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4326 -2.0965 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1669 -2.9572 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 6 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 7 2 1 0 + 10 2 1 0 + 20 5 1 0 + 20 14 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 3 25 1 0 + 3 26 1 0 + 4 27 1 0 + 4 28 1 0 + 5 29 1 0 + 6 30 1 0 + 7 31 1 0 + 8 32 1 0 + 8 33 1 0 + 9 34 1 0 + 9 35 1 0 + 10 36 1 0 + 11 37 1 0 + 12 38 1 0 + 12 39 1 0 + 13 40 1 0 + 13 41 1 0 + 15 42 1 0 + 18 43 1 0 + 18 44 1 0 + 19 45 1 0 + 19 46 1 0 + 21 47 1 0 + 21 48 1 0 + 21 49 1 0 +M END diff --git a/structures_3d/MUMGGOZAMZWBJJ-DYKIIFRCSA-N.xyz b/structures_3d/MUMGGOZAMZWBJJ-DYKIIFRCSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f7b0945680e5a8468a281c80a5c53272971cf97d --- /dev/null +++ b/structures_3d/MUMGGOZAMZWBJJ-DYKIIFRCSA-N.xyz @@ -0,0 +1,51 @@ +49 + +C 2.682795 0.241076 -1.505003 +C 2.489621 -0.176476 -0.028330 +C 1.935977 -1.607076 0.020319 +C 0.468259 -1.667334 -0.447707 +C -0.466252 -0.724794 0.357847 +C 0.080780 0.740760 0.405195 +C 1.558203 0.717412 0.820395 +C 2.323227 2.027704 0.958771 +C 3.800487 1.590027 1.028914 +C 3.832437 0.081429 0.697760 +O 3.925523 -0.637372 1.923837 +C -0.239846 1.591433 -0.840879 +C -1.332071 1.006841 -1.731938 +C -2.413731 0.423876 -0.872206 +C -3.629385 0.995122 -0.813208 +C -4.680158 0.493827 0.103553 +O -5.811221 0.970732 0.036750 +C -4.335188 -0.610977 1.072481 +C -2.829641 -0.727704 1.294591 +C -2.004362 -0.777629 -0.024611 +C -2.372144 -2.064699 -0.796927 +H 3.465649 -0.371322 -1.969292 +H 1.785296 0.100501 -2.110609 +H 2.991670 1.285346 -1.612873 +H 2.547053 -2.276651 -0.596860 +H 1.978443 -2.005115 1.041611 +H 0.139130 -2.705573 -0.322613 +H 0.407187 -1.450808 -1.517830 +H -0.391481 -1.105818 1.388732 +H -0.452092 1.234417 1.232601 +H 1.540691 0.289749 1.838101 +H 2.027066 2.575811 1.859179 +H 2.169038 2.693903 0.104038 +H 4.219942 1.798854 2.019018 +H 4.377261 2.158902 0.290955 +H 4.711925 -0.172091 0.096438 +H 4.097560 -1.568458 1.702965 +H 0.637913 1.799431 -1.454281 +H -0.566781 2.581284 -0.491166 +H -1.715969 1.791715 -2.394842 +H -0.922992 0.231391 -2.388833 +H -3.904432 1.857542 -1.410321 +H -4.754205 -1.547771 0.691959 +H -4.818793 -0.390233 2.030698 +H -2.504668 0.132048 1.897155 +H -2.630089 -1.620826 1.900538 +H -1.818119 -2.148705 -1.738300 +H -3.432616 -2.096489 -1.070566 +H -2.166898 -2.957213 -0.195546 diff --git a/structures_3d/MVKXRARPUAKDIX-FKBYEOEOSA-N.pdb b/structures_3d/MVKXRARPUAKDIX-FKBYEOEOSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4972f57711a00fd8c3bbdb1110f56f4a2f26af3b --- /dev/null +++ b/structures_3d/MVKXRARPUAKDIX-FKBYEOEOSA-N.pdb @@ -0,0 +1,113 @@ +HETATM 1 N1 UNL 1 -7.404 -1.981 -1.241 1.00 0.00 N +HETATM 2 C1 UNL 1 -6.363 -1.147 -0.609 1.00 0.00 C +HETATM 3 C2 UNL 1 -5.734 -1.847 0.607 1.00 0.00 C +HETATM 4 C3 UNL 1 -5.022 -3.158 0.262 1.00 0.00 C +HETATM 5 S1 UNL 1 -4.095 -3.810 1.693 1.00 0.00 S +HETATM 6 C4 UNL 1 -5.475 -4.479 2.655 1.00 0.00 C +HETATM 7 C5 UNL 1 -5.286 -0.766 -1.648 1.00 0.00 C +HETATM 8 O1 UNL 1 -5.177 -1.345 -2.725 1.00 0.00 O +HETATM 9 N2 UNL 1 -4.435 0.241 -1.240 1.00 0.00 N +HETATM 10 C6 UNL 1 -3.426 0.770 -2.174 1.00 0.00 C +HETATM 11 C7 UNL 1 -2.943 2.171 -1.753 1.00 0.00 C +HETATM 12 C8 UNL 1 -4.051 3.195 -1.623 1.00 0.00 C +HETATM 13 C9 UNL 1 -4.230 3.889 -0.416 1.00 0.00 C +HETATM 14 C10 UNL 1 -5.247 4.836 -0.284 1.00 0.00 C +HETATM 15 C11 UNL 1 -6.085 5.093 -1.363 1.00 0.00 C +HETATM 16 C12 UNL 1 -5.921 4.422 -2.567 1.00 0.00 C +HETATM 17 C13 UNL 1 -4.902 3.479 -2.700 1.00 0.00 C +HETATM 18 O2 UNL 1 -7.091 6.010 -1.280 1.00 0.00 O +HETATM 19 C14 UNL 1 -2.176 -0.136 -2.238 1.00 0.00 C +HETATM 20 O3 UNL 1 -1.302 0.014 -3.091 1.00 0.00 O +HETATM 21 N3 UNL 1 -2.049 -1.022 -1.188 1.00 0.00 N +HETATM 22 C15 UNL 1 -0.778 -1.649 -0.894 1.00 0.00 C +HETATM 23 C16 UNL 1 -0.001 -0.758 0.081 1.00 0.00 C +HETATM 24 O4 UNL 1 -0.544 0.085 0.796 1.00 0.00 O +HETATM 25 N4 UNL 1 1.348 -1.012 0.132 1.00 0.00 N +HETATM 26 C17 UNL 1 2.224 -0.210 0.960 1.00 0.00 C +HETATM 27 C18 UNL 1 3.675 -0.650 0.778 1.00 0.00 C +HETATM 28 O5 UNL 1 4.020 -1.468 -0.072 1.00 0.00 O +HETATM 29 N5 UNL 1 4.561 -0.035 1.628 1.00 0.00 N +HETATM 30 C19 UNL 1 6.003 -0.310 1.583 1.00 0.00 C +HETATM 31 C20 UNL 1 6.674 0.450 0.431 1.00 0.00 C +HETATM 32 C21 UNL 1 8.106 0.038 0.185 1.00 0.00 C +HETATM 33 C22 UNL 1 8.390 -1.197 -0.416 1.00 0.00 C +HETATM 34 C23 UNL 1 9.711 -1.584 -0.641 1.00 0.00 C +HETATM 35 C24 UNL 1 10.750 -0.739 -0.270 1.00 0.00 C +HETATM 36 C25 UNL 1 10.490 0.491 0.326 1.00 0.00 C +HETATM 37 C26 UNL 1 9.167 0.879 0.553 1.00 0.00 C +HETATM 38 O6 UNL 1 12.025 -1.156 -0.513 1.00 0.00 O +HETATM 39 C27 UNL 1 6.573 0.145 2.921 1.00 0.00 C +HETATM 40 O7 UNL 1 6.186 1.112 3.564 1.00 0.00 O +HETATM 41 O8 UNL 1 7.571 -0.630 3.381 1.00 0.00 O +HETATM 42 H1 UNL 1 -7.873 -1.412 -1.951 1.00 0.00 H +HETATM 43 H2 UNL 1 -6.929 -2.694 -1.806 1.00 0.00 H +HETATM 44 H3 UNL 1 -6.844 -0.221 -0.271 1.00 0.00 H +HETATM 45 H4 UNL 1 -6.521 -2.036 1.347 1.00 0.00 H +HETATM 46 H5 UNL 1 -5.022 -1.156 1.078 1.00 0.00 H +HETATM 47 H6 UNL 1 -5.724 -3.920 -0.091 1.00 0.00 H +HETATM 48 H7 UNL 1 -4.287 -3.000 -0.533 1.00 0.00 H +HETATM 49 H8 UNL 1 -6.123 -3.678 3.015 1.00 0.00 H +HETATM 50 H9 UNL 1 -5.079 -5.017 3.522 1.00 0.00 H +HETATM 51 H10 UNL 1 -6.054 -5.184 2.052 1.00 0.00 H +HETATM 52 H11 UNL 1 -4.796 0.886 -0.546 1.00 0.00 H +HETATM 53 H12 UNL 1 -3.868 0.787 -3.177 1.00 0.00 H +HETATM 54 H13 UNL 1 -2.404 2.096 -0.799 1.00 0.00 H +HETATM 55 H14 UNL 1 -2.212 2.551 -2.479 1.00 0.00 H +HETATM 56 H15 UNL 1 -3.569 3.702 0.429 1.00 0.00 H +HETATM 57 H16 UNL 1 -5.365 5.362 0.658 1.00 0.00 H +HETATM 58 H17 UNL 1 -6.580 4.636 -3.404 1.00 0.00 H +HETATM 59 H18 UNL 1 -4.781 2.974 -3.656 1.00 0.00 H +HETATM 60 H19 UNL 1 -7.052 6.436 -0.409 1.00 0.00 H +HETATM 61 H20 UNL 1 -2.674 -0.871 -0.404 1.00 0.00 H +HETATM 62 H21 UNL 1 -0.202 -1.805 -1.811 1.00 0.00 H +HETATM 63 H22 UNL 1 -0.978 -2.608 -0.409 1.00 0.00 H +HETATM 64 H23 UNL 1 1.791 -1.582 -0.585 1.00 0.00 H +HETATM 65 H24 UNL 1 1.923 -0.331 2.005 1.00 0.00 H +HETATM 66 H25 UNL 1 2.125 0.840 0.666 1.00 0.00 H +HETATM 67 H26 UNL 1 4.238 0.672 2.283 1.00 0.00 H +HETATM 68 H27 UNL 1 6.126 -1.395 1.488 1.00 0.00 H +HETATM 69 H28 UNL 1 6.627 1.531 0.617 1.00 0.00 H +HETATM 70 H29 UNL 1 6.118 0.296 -0.503 1.00 0.00 H +HETATM 71 H30 UNL 1 7.584 -1.863 -0.716 1.00 0.00 H +HETATM 72 H31 UNL 1 9.928 -2.541 -1.108 1.00 0.00 H +HETATM 73 H32 UNL 1 11.296 1.156 0.617 1.00 0.00 H +HETATM 74 H33 UNL 1 8.971 1.843 1.017 1.00 0.00 H +HETATM 75 H34 UNL 1 12.638 -0.459 -0.227 1.00 0.00 H +HETATM 76 H35 UNL 1 7.838 -0.226 4.232 1.00 0.00 H +CONECT 1 2 42 43 +CONECT 2 3 7 44 +CONECT 3 4 45 46 +CONECT 4 5 47 48 +CONECT 5 6 +CONECT 6 49 50 51 +CONECT 7 8 8 9 +CONECT 9 10 52 +CONECT 10 11 19 53 +CONECT 11 12 54 55 +CONECT 12 13 17 17 +CONECT 13 14 14 56 +CONECT 14 15 57 +CONECT 15 16 16 18 +CONECT 16 17 58 +CONECT 17 59 +CONECT 18 60 +CONECT 19 20 20 21 +CONECT 21 22 61 +CONECT 22 23 62 63 +CONECT 23 24 24 25 +CONECT 25 26 64 +CONECT 26 27 65 66 +CONECT 27 28 28 29 +CONECT 29 30 67 +CONECT 30 31 39 68 +CONECT 31 32 69 70 +CONECT 32 33 37 37 +CONECT 33 34 34 71 +CONECT 34 35 72 +CONECT 35 36 36 38 +CONECT 36 37 73 +CONECT 37 74 +CONECT 38 75 +CONECT 39 40 40 41 +CONECT 41 76 +END diff --git a/structures_3d/MVKXRARPUAKDIX-FKBYEOEOSA-N.sdf b/structures_3d/MVKXRARPUAKDIX-FKBYEOEOSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f8ce436bde2568c5f88e813119be7b71b5a9dedc --- /dev/null +++ b/structures_3d/MVKXRARPUAKDIX-FKBYEOEOSA-N.sdf @@ -0,0 +1,158 @@ + + RDKit 3D + + 76 77 0 0 0 0 0 0 0 0999 V2000 + -7.4041 -1.9811 -1.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3635 -1.1473 -0.6086 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.7344 -1.8466 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0219 -3.1575 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0952 -3.8097 1.6931 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4747 -4.4795 2.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2859 -0.7658 -1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1772 -1.3450 -2.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4348 0.2415 -1.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4262 0.7698 -2.1737 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9432 2.1710 -1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0508 3.1949 -1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2298 3.8887 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2474 4.8364 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0854 5.0934 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9212 4.4217 -2.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9016 3.4788 -2.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0914 6.0099 -1.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1760 -0.1365 -2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3024 0.0139 -3.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0489 -1.0218 -1.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7777 -1.6489 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0009 -0.7581 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5444 0.0851 0.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3484 -1.0123 0.1315 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2241 -0.2105 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6751 -0.6504 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0203 -1.4681 -0.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5610 -0.0346 1.6283 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0029 -0.3103 1.5830 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.6742 0.4498 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1061 0.0384 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3904 -1.1968 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7113 -1.5844 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7496 -0.7394 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4896 0.4906 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1668 0.8786 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0250 -1.1558 -0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5726 0.1449 2.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1856 1.1118 3.5638 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5707 -0.6297 3.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8731 -1.4124 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9288 -2.6938 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8443 -0.2210 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5213 -2.0356 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0221 -1.1555 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7238 -3.9200 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2872 -3.0000 -0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1233 -3.6784 3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0787 -5.0166 3.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0541 -5.1836 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7958 0.8858 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8678 0.7872 -3.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4042 2.0958 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2117 2.5514 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5694 3.7021 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3654 5.3625 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5796 4.6363 -3.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7807 2.9744 -3.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0524 6.4360 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6739 -0.8709 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2016 -1.8048 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9781 -2.6084 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7908 -1.5817 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9234 -0.3307 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1245 0.8397 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2383 0.6715 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1263 -1.3953 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6267 1.5312 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1182 0.2962 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5839 -1.8632 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9283 -2.5414 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2958 1.1560 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9710 1.8429 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6375 -0.4587 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8380 -0.2260 4.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 15 18 1 0 + 10 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 27 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 35 38 1 0 + 30 39 1 0 + 39 40 2 0 + 39 41 1 0 + 17 12 2 0 + 37 32 2 0 + 1 42 1 0 + 1 43 1 0 + 2 44 1 1 + 3 45 1 0 + 3 46 1 0 + 4 47 1 0 + 4 48 1 0 + 6 49 1 0 + 6 50 1 0 + 6 51 1 0 + 9 52 1 0 + 10 53 1 6 + 11 54 1 0 + 11 55 1 0 + 13 56 1 0 + 14 57 1 0 + 16 58 1 0 + 17 59 1 0 + 18 60 1 0 + 21 61 1 0 + 22 62 1 0 + 22 63 1 0 + 25 64 1 0 + 26 65 1 0 + 26 66 1 0 + 29 67 1 0 + 30 68 1 6 + 31 69 1 0 + 31 70 1 0 + 33 71 1 0 + 34 72 1 0 + 36 73 1 0 + 37 74 1 0 + 38 75 1 0 + 41 76 1 0 +M END diff --git a/structures_3d/MVKXRARPUAKDIX-FKBYEOEOSA-N.xyz b/structures_3d/MVKXRARPUAKDIX-FKBYEOEOSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e07731a4067c0b0f277c4d3ed6dc8f7724c03075 --- /dev/null +++ b/structures_3d/MVKXRARPUAKDIX-FKBYEOEOSA-N.xyz @@ -0,0 +1,78 @@ +76 + +N -7.404082 -1.981113 -1.241014 +C -6.363463 -1.147322 -0.608550 +C -5.734428 -1.846581 0.606938 +C -5.021854 -3.157530 0.262118 +S -4.095205 -3.809745 1.693119 +C -5.474730 -4.479455 2.654988 +C -5.285896 -0.765788 -1.647566 +O -5.177245 -1.344953 -2.725069 +N -4.434779 0.241487 -1.239981 +C -3.426169 0.769815 -2.173723 +C -2.943169 2.171034 -1.753333 +C -4.050791 3.194880 -1.623322 +C -4.229765 3.888703 -0.415843 +C -5.247421 4.836353 -0.283840 +C -6.085361 5.093440 -1.363186 +C -5.921224 4.421654 -2.566764 +C -4.901555 3.478790 -2.700497 +O -7.091416 6.009913 -1.280459 +C -2.175970 -0.136490 -2.238488 +O -1.302432 0.013892 -3.090576 +N -2.048881 -1.021836 -1.188011 +C -0.777664 -1.648928 -0.893978 +C -0.000922 -0.758132 0.081021 +O -0.544450 0.085146 0.795738 +N 1.348408 -1.012266 0.131505 +C 2.224141 -0.210479 0.959875 +C 3.675146 -0.650441 0.778021 +O 4.020338 -1.468096 -0.072073 +N 4.561000 -0.034611 1.628255 +C 6.002876 -0.310318 1.582980 +C 6.674187 0.449839 0.430964 +C 8.106080 0.038441 0.184805 +C 8.390398 -1.196772 -0.415608 +C 9.711270 -1.584444 -0.641213 +C 10.749562 -0.739424 -0.270291 +C 10.489611 0.490601 0.326226 +C 9.166835 0.878632 0.552837 +O 12.024960 -1.155809 -0.513477 +C 6.572569 0.144858 2.921414 +O 6.185567 1.111807 3.563786 +O 7.570708 -0.629721 3.380955 +H -7.873127 -1.412362 -1.950514 +H -6.928847 -2.693834 -1.806132 +H -6.844327 -0.220952 -0.270929 +H -6.521257 -2.035649 1.347472 +H -5.022122 -1.155546 1.077835 +H -5.723841 -3.920035 -0.091137 +H -4.287172 -2.999990 -0.532875 +H -6.123334 -3.678446 3.015062 +H -5.078720 -5.016614 3.521923 +H -6.054107 -5.183559 2.051924 +H -4.795824 0.885793 -0.546353 +H -3.867823 0.787183 -3.177040 +H -2.404195 2.095814 -0.798604 +H -2.211687 2.551410 -2.478619 +H -3.569405 3.702061 0.428838 +H -5.365419 5.362484 0.657890 +H -6.579560 4.636264 -3.403764 +H -4.780675 2.974444 -3.656203 +H -7.052430 6.436009 -0.408973 +H -2.673931 -0.870938 -0.404102 +H -0.201616 -1.804783 -1.810860 +H -0.978146 -2.608389 -0.408899 +H 1.790845 -1.581710 -0.584672 +H 1.923427 -0.330745 2.005380 +H 2.124542 0.839732 0.665858 +H 4.238332 0.671519 2.282626 +H 6.126256 -1.395264 1.487775 +H 6.626709 1.531163 0.616840 +H 6.118170 0.296177 -0.502751 +H 7.583883 -1.863193 -0.716064 +H 9.928257 -2.541372 -1.107938 +H 11.295841 1.156027 0.616788 +H 8.970967 1.842911 1.016883 +H 12.637536 -0.458667 -0.227383 +H 7.838020 -0.225979 4.232355 diff --git a/structures_3d/MVNXUSDPYWFWLZ-UHFFFAOYSA-N.pdb b/structures_3d/MVNXUSDPYWFWLZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..58b4cbc00aedf58f289c683bf3e4af882e88682c --- /dev/null +++ b/structures_3d/MVNXUSDPYWFWLZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,322 @@ +HETATM 1 C1 UNL 1 1.072 5.630 -0.669 1.00 0.00 C +HETATM 2 C2 UNL 1 0.772 4.411 -1.501 1.00 0.00 C +HETATM 3 C3 UNL 1 1.821 3.615 -2.023 1.00 0.00 C +HETATM 4 C4 UNL 1 1.548 2.714 -3.054 1.00 0.00 C +HETATM 5 C5 UNL 1 0.209 2.439 -3.358 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.854 3.153 -2.790 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.576 4.106 -1.812 1.00 0.00 C +HETATM 8 O1 UNL 1 -1.561 4.865 -1.241 1.00 0.00 O +HETATM 9 C8 UNL 1 -2.700 4.249 -0.575 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.844 4.960 0.792 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.063 6.070 1.149 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.067 6.557 2.462 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.905 6.019 3.429 1.00 0.00 C +HETATM 14 C13 UNL 1 -3.703 4.937 3.087 1.00 0.00 C +HETATM 15 C14 UNL 1 -3.724 4.459 1.770 1.00 0.00 C +HETATM 16 O2 UNL 1 -4.468 4.387 4.086 1.00 0.00 O +HETATM 17 C15 UNL 1 -4.388 3.024 4.298 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.224 2.255 4.149 1.00 0.00 C +HETATM 19 C17 UNL 1 -3.270 0.872 4.363 1.00 0.00 C +HETATM 20 C18 UNL 1 -4.458 0.280 4.811 1.00 0.00 C +HETATM 21 C19 UNL 1 -5.609 1.055 4.995 1.00 0.00 C +HETATM 22 C20 UNL 1 -5.572 2.428 4.736 1.00 0.00 C +HETATM 23 C21 UNL 1 -6.843 0.378 5.455 1.00 0.00 C +HETATM 24 O3 UNL 1 -6.947 -0.802 5.739 1.00 0.00 O +HETATM 25 O4 UNL 1 -7.901 1.206 5.528 1.00 0.00 O +HETATM 26 O5 UNL 1 -2.106 0.150 4.124 1.00 0.00 O +HETATM 27 C22 UNL 1 -2.294 -1.109 3.582 1.00 0.00 C +HETATM 28 C23 UNL 1 -2.260 -2.219 4.422 1.00 0.00 C +HETATM 29 C24 UNL 1 -2.622 -3.455 3.902 1.00 0.00 C +HETATM 30 C25 UNL 1 -3.054 -3.568 2.575 1.00 0.00 C +HETATM 31 C26 UNL 1 -3.057 -2.455 1.707 1.00 0.00 C +HETATM 32 C27 UNL 1 -2.587 -1.242 2.218 1.00 0.00 C +HETATM 33 C28 UNL 1 -3.706 -2.609 0.322 1.00 0.00 C +HETATM 34 O6 UNL 1 -4.432 -1.490 -0.258 1.00 0.00 O +HETATM 35 C29 UNL 1 -3.811 -0.490 -0.948 1.00 0.00 C +HETATM 36 C30 UNL 1 -3.376 -0.679 -2.261 1.00 0.00 C +HETATM 37 C31 UNL 1 -2.919 0.438 -2.985 1.00 0.00 C +HETATM 38 C32 UNL 1 -2.822 1.726 -2.423 1.00 0.00 C +HETATM 39 C33 UNL 1 -2.276 2.882 -3.234 1.00 0.00 C +HETATM 40 C34 UNL 1 -2.413 2.807 -4.787 1.00 0.00 C +HETATM 41 C35 UNL 1 -3.863 2.811 -5.287 1.00 0.00 C +HETATM 42 C36 UNL 1 -4.613 4.062 -4.923 1.00 0.00 C +HETATM 43 O7 UNL 1 -5.692 4.112 -4.355 1.00 0.00 O +HETATM 44 O8 UNL 1 -3.988 5.191 -5.309 1.00 0.00 O +HETATM 45 C37 UNL 1 -3.146 1.867 -1.069 1.00 0.00 C +HETATM 46 C38 UNL 1 -3.790 0.802 -0.391 1.00 0.00 C +HETATM 47 C39 UNL 1 -4.512 1.086 0.897 1.00 0.00 C +HETATM 48 O9 UNL 1 -2.627 2.851 -0.255 1.00 0.00 O +HETATM 49 C40 UNL 1 -3.312 -2.078 -2.847 1.00 0.00 C +HETATM 50 C41 UNL 1 -2.011 -2.700 -2.354 1.00 0.00 C +HETATM 51 C42 UNL 1 -1.984 -3.414 -1.153 1.00 0.00 C +HETATM 52 O10 UNL 1 -3.164 -3.659 -0.511 1.00 0.00 O +HETATM 53 C43 UNL 1 -0.810 -4.077 -0.734 1.00 0.00 C +HETATM 54 C44 UNL 1 0.400 -3.847 -1.419 1.00 0.00 C +HETATM 55 C45 UNL 1 0.393 -3.118 -2.606 1.00 0.00 C +HETATM 56 C46 UNL 1 -0.809 -2.535 -3.050 1.00 0.00 C +HETATM 57 C47 UNL 1 1.643 -2.891 -3.427 1.00 0.00 C +HETATM 58 C48 UNL 1 2.392 -1.727 -2.811 1.00 0.00 C +HETATM 59 C49 UNL 1 3.184 -1.788 -1.663 1.00 0.00 C +HETATM 60 C50 UNL 1 3.910 -0.623 -1.275 1.00 0.00 C +HETATM 61 C51 UNL 1 3.683 0.625 -1.909 1.00 0.00 C +HETATM 62 C52 UNL 1 2.880 0.680 -3.048 1.00 0.00 C +HETATM 63 C53 UNL 1 2.237 -0.486 -3.466 1.00 0.00 C +HETATM 64 C54 UNL 1 2.675 1.994 -3.764 1.00 0.00 C +HETATM 65 C55 UNL 1 2.732 1.984 -5.322 1.00 0.00 C +HETATM 66 C56 UNL 1 1.472 1.738 -6.149 1.00 0.00 C +HETATM 67 C57 UNL 1 1.788 1.635 -7.619 1.00 0.00 C +HETATM 68 O11 UNL 1 2.848 1.861 -8.175 1.00 0.00 O +HETATM 69 O12 UNL 1 0.709 1.247 -8.331 1.00 0.00 O +HETATM 70 O13 UNL 1 4.473 1.698 -1.597 1.00 0.00 O +HETATM 71 C58 UNL 1 3.957 2.911 -0.979 1.00 0.00 C +HETATM 72 O14 UNL 1 3.106 3.888 -1.650 1.00 0.00 O +HETATM 73 C59 UNL 1 3.967 2.888 0.558 1.00 0.00 C +HETATM 74 C60 UNL 1 2.957 3.444 1.351 1.00 0.00 C +HETATM 75 C61 UNL 1 3.120 3.567 2.740 1.00 0.00 C +HETATM 76 C62 UNL 1 4.236 3.045 3.380 1.00 0.00 C +HETATM 77 C63 UNL 1 5.197 2.402 2.613 1.00 0.00 C +HETATM 78 C64 UNL 1 5.102 2.378 1.220 1.00 0.00 C +HETATM 79 O15 UNL 1 6.241 1.764 3.237 1.00 0.00 O +HETATM 80 C65 UNL 1 6.056 0.412 3.460 1.00 0.00 C +HETATM 81 C66 UNL 1 4.808 -0.171 3.700 1.00 0.00 C +HETATM 82 C67 UNL 1 4.699 -1.546 3.875 1.00 0.00 C +HETATM 83 C68 UNL 1 5.838 -2.350 3.873 1.00 0.00 C +HETATM 84 C69 UNL 1 7.096 -1.766 3.670 1.00 0.00 C +HETATM 85 C70 UNL 1 7.204 -0.383 3.461 1.00 0.00 C +HETATM 86 C71 UNL 1 8.286 -2.651 3.687 1.00 0.00 C +HETATM 87 O16 UNL 1 8.274 -3.856 3.842 1.00 0.00 O +HETATM 88 O17 UNL 1 9.437 -1.980 3.507 1.00 0.00 O +HETATM 89 O18 UNL 1 3.438 -2.037 4.116 1.00 0.00 O +HETATM 90 C72 UNL 1 3.021 -3.054 3.291 1.00 0.00 C +HETATM 91 C73 UNL 1 2.616 -4.232 3.907 1.00 0.00 C +HETATM 92 C74 UNL 1 2.150 -5.272 3.117 1.00 0.00 C +HETATM 93 C75 UNL 1 2.170 -5.171 1.725 1.00 0.00 C +HETATM 94 C76 UNL 1 2.548 -3.971 1.087 1.00 0.00 C +HETATM 95 C77 UNL 1 2.942 -2.900 1.898 1.00 0.00 C +HETATM 96 C78 UNL 1 2.633 -3.941 -0.444 1.00 0.00 C +HETATM 97 O19 UNL 1 1.514 -4.563 -1.110 1.00 0.00 O +HETATM 98 O20 UNL 1 3.506 -2.937 -1.014 1.00 0.00 O +HETATM 99 O21 UNL 1 1.698 -6.425 3.709 1.00 0.00 O +HETATM 100 C79 UNL 1 0.334 -6.509 3.906 1.00 0.00 C +HETATM 101 C80 UNL 1 -0.475 -5.413 4.224 1.00 0.00 C +HETATM 102 C81 UNL 1 -1.846 -5.590 4.417 1.00 0.00 C +HETATM 103 C82 UNL 1 -2.412 -6.860 4.342 1.00 0.00 C +HETATM 104 C83 UNL 1 -1.603 -7.961 4.034 1.00 0.00 C +HETATM 105 C84 UNL 1 -0.228 -7.785 3.822 1.00 0.00 C +HETATM 106 C85 UNL 1 -2.244 -9.294 3.945 1.00 0.00 C +HETATM 107 O22 UNL 1 -3.424 -9.530 4.124 1.00 0.00 O +HETATM 108 O23 UNL 1 -1.377 -10.270 3.623 1.00 0.00 O +HETATM 109 O24 UNL 1 -2.666 -4.536 4.754 1.00 0.00 O +HETATM 110 O25 UNL 1 2.154 4.133 3.536 1.00 0.00 O +HETATM 111 C86 UNL 1 1.872 5.459 3.302 1.00 0.00 C +HETATM 112 C87 UNL 1 0.523 5.796 3.231 1.00 0.00 C +HETATM 113 C88 UNL 1 0.140 7.120 2.984 1.00 0.00 C +HETATM 114 C89 UNL 1 1.115 8.113 2.883 1.00 0.00 C +HETATM 115 C90 UNL 1 2.472 7.778 2.995 1.00 0.00 C +HETATM 116 C91 UNL 1 2.854 6.446 3.201 1.00 0.00 C +HETATM 117 C92 UNL 1 3.468 8.871 2.891 1.00 0.00 C +HETATM 118 O26 UNL 1 3.220 10.045 2.690 1.00 0.00 O +HETATM 119 O27 UNL 1 4.733 8.441 3.050 1.00 0.00 O +HETATM 120 O28 UNL 1 -1.173 7.532 2.837 1.00 0.00 O +HETATM 121 C93 UNL 1 4.979 -0.715 -0.216 1.00 0.00 C +HETATM 122 C94 UNL 1 2.522 -4.100 -3.816 1.00 0.00 C +HETATM 123 C95 UNL 1 1.719 -5.204 -4.513 1.00 0.00 C +HETATM 124 C96 UNL 1 2.607 -6.336 -4.956 1.00 0.00 C +HETATM 125 O29 UNL 1 3.810 -6.446 -4.801 1.00 0.00 O +HETATM 126 O30 UNL 1 1.908 -7.296 -5.595 1.00 0.00 O +HETATM 127 C97 UNL 1 -0.872 -5.066 0.396 1.00 0.00 C +HETATM 128 C98 UNL 1 -3.513 -2.202 -4.377 1.00 0.00 C +HETATM 129 C99 UNL 1 -4.937 -1.831 -4.802 1.00 0.00 C +HETATM 130 CA0 UNL 1 -5.059 -1.740 -6.294 1.00 0.00 C +HETATM 131 O31 UNL 1 -5.451 -0.769 -6.923 1.00 0.00 O +HETATM 132 O32 UNL 1 -4.709 -2.875 -6.927 1.00 0.00 O +HETATM 133 H1 UNL 1 2.140 5.861 -0.625 1.00 0.00 H +HETATM 134 H2 UNL 1 0.582 6.510 -1.101 1.00 0.00 H +HETATM 135 H3 UNL 1 0.712 5.485 0.349 1.00 0.00 H +HETATM 136 H4 UNL 1 -0.023 1.639 -4.053 1.00 0.00 H +HETATM 137 H5 UNL 1 -3.609 4.478 -1.144 1.00 0.00 H +HETATM 138 H6 UNL 1 -1.393 6.535 0.432 1.00 0.00 H +HETATM 139 H7 UNL 1 -2.890 6.397 4.446 1.00 0.00 H +HETATM 140 H8 UNL 1 -4.405 3.656 1.520 1.00 0.00 H +HETATM 141 H9 UNL 1 -2.289 2.711 3.834 1.00 0.00 H +HETATM 142 H10 UNL 1 -4.509 -0.785 5.020 1.00 0.00 H +HETATM 143 H11 UNL 1 -6.459 3.042 4.869 1.00 0.00 H +HETATM 144 H12 UNL 1 -8.633 0.627 5.826 1.00 0.00 H +HETATM 145 H13 UNL 1 -2.007 -2.110 5.472 1.00 0.00 H +HETATM 146 H14 UNL 1 -3.426 -4.528 2.222 1.00 0.00 H +HETATM 147 H15 UNL 1 -2.501 -0.367 1.587 1.00 0.00 H +HETATM 148 H16 UNL 1 -4.610 -3.146 0.643 1.00 0.00 H +HETATM 149 H17 UNL 1 -2.572 0.287 -4.001 1.00 0.00 H +HETATM 150 H18 UNL 1 -2.883 3.758 -2.993 1.00 0.00 H +HETATM 151 H19 UNL 1 -1.912 1.923 -5.197 1.00 0.00 H +HETATM 152 H20 UNL 1 -1.888 3.667 -5.226 1.00 0.00 H +HETATM 153 H21 UNL 1 -3.880 2.722 -6.380 1.00 0.00 H +HETATM 154 H22 UNL 1 -4.414 1.953 -4.892 1.00 0.00 H +HETATM 155 H23 UNL 1 -4.598 5.908 -5.038 1.00 0.00 H +HETATM 156 H24 UNL 1 -3.817 1.507 1.619 1.00 0.00 H +HETATM 157 H25 UNL 1 -4.965 0.198 1.348 1.00 0.00 H +HETATM 158 H26 UNL 1 -5.328 1.790 0.708 1.00 0.00 H +HETATM 159 H27 UNL 1 -4.152 -2.657 -2.441 1.00 0.00 H +HETATM 160 H28 UNL 1 -0.797 -1.940 -3.961 1.00 0.00 H +HETATM 161 H29 UNL 1 1.288 -2.554 -4.414 1.00 0.00 H +HETATM 162 H30 UNL 1 1.592 -0.446 -4.336 1.00 0.00 H +HETATM 163 H31 UNL 1 3.588 2.578 -3.581 1.00 0.00 H +HETATM 164 H32 UNL 1 3.105 2.972 -5.632 1.00 0.00 H +HETATM 165 H33 UNL 1 3.512 1.275 -5.632 1.00 0.00 H +HETATM 166 H34 UNL 1 0.982 0.806 -5.865 1.00 0.00 H +HETATM 167 H35 UNL 1 0.774 2.574 -6.038 1.00 0.00 H +HETATM 168 H36 UNL 1 1.031 1.239 -9.258 1.00 0.00 H +HETATM 169 H37 UNL 1 4.876 3.503 -1.104 1.00 0.00 H +HETATM 170 H38 UNL 1 2.041 3.799 0.903 1.00 0.00 H +HETATM 171 H39 UNL 1 4.329 3.094 4.460 1.00 0.00 H +HETATM 172 H40 UNL 1 5.917 1.939 0.648 1.00 0.00 H +HETATM 173 H41 UNL 1 3.897 0.418 3.740 1.00 0.00 H +HETATM 174 H42 UNL 1 5.754 -3.421 4.046 1.00 0.00 H +HETATM 175 H43 UNL 1 8.173 0.080 3.296 1.00 0.00 H +HETATM 176 H44 UNL 1 10.123 -2.681 3.547 1.00 0.00 H +HETATM 177 H45 UNL 1 2.643 -4.327 4.988 1.00 0.00 H +HETATM 178 H46 UNL 1 1.884 -6.038 1.133 1.00 0.00 H +HETATM 179 H47 UNL 1 3.211 -1.950 1.452 1.00 0.00 H +HETATM 180 H48 UNL 1 3.340 -4.774 -0.563 1.00 0.00 H +HETATM 181 H49 UNL 1 -0.054 -4.420 4.336 1.00 0.00 H +HETATM 182 H50 UNL 1 -3.478 -6.989 4.518 1.00 0.00 H +HETATM 183 H51 UNL 1 0.412 -8.633 3.589 1.00 0.00 H +HETATM 184 H52 UNL 1 -1.933 -11.077 3.598 1.00 0.00 H +HETATM 185 H53 UNL 1 -0.210 5.003 3.348 1.00 0.00 H +HETATM 186 H54 UNL 1 0.815 9.145 2.713 1.00 0.00 H +HETATM 187 H55 UNL 1 3.903 6.182 3.295 1.00 0.00 H +HETATM 188 H56 UNL 1 5.272 9.256 2.967 1.00 0.00 H +HETATM 189 H57 UNL 1 5.869 -0.153 -0.515 1.00 0.00 H +HETATM 190 H58 UNL 1 4.596 -0.321 0.725 1.00 0.00 H +HETATM 191 H59 UNL 1 5.321 -1.741 -0.049 1.00 0.00 H +HETATM 192 H60 UNL 1 3.067 -4.529 -2.973 1.00 0.00 H +HETATM 193 H61 UNL 1 3.309 -3.748 -4.500 1.00 0.00 H +HETATM 194 H62 UNL 1 1.218 -4.799 -5.399 1.00 0.00 H +HETATM 195 H63 UNL 1 0.967 -5.619 -3.832 1.00 0.00 H +HETATM 196 H64 UNL 1 2.583 -7.970 -5.822 1.00 0.00 H +HETATM 197 H65 UNL 1 -0.577 -4.583 1.328 1.00 0.00 H +HETATM 198 H66 UNL 1 -0.225 -5.925 0.196 1.00 0.00 H +HETATM 199 H67 UNL 1 -1.875 -5.487 0.515 1.00 0.00 H +HETATM 200 H68 UNL 1 -3.324 -3.242 -4.675 1.00 0.00 H +HETATM 201 H69 UNL 1 -2.790 -1.605 -4.945 1.00 0.00 H +HETATM 202 H70 UNL 1 -5.661 -2.567 -4.436 1.00 0.00 H +HETATM 203 H71 UNL 1 -5.226 -0.857 -4.393 1.00 0.00 H +HETATM 204 H72 UNL 1 -4.876 -2.684 -7.874 1.00 0.00 H +CONECT 1 2 133 134 135 +CONECT 2 3 7 7 +CONECT 3 4 4 72 +CONECT 4 5 64 +CONECT 5 6 6 136 +CONECT 6 7 39 +CONECT 7 8 +CONECT 8 9 +CONECT 9 10 48 137 +CONECT 10 11 15 15 +CONECT 11 12 12 138 +CONECT 12 13 120 +CONECT 13 14 14 139 +CONECT 14 15 16 +CONECT 15 140 +CONECT 16 17 +CONECT 17 18 22 22 +CONECT 18 19 19 141 +CONECT 19 20 26 +CONECT 20 21 21 142 +CONECT 21 22 23 +CONECT 22 143 +CONECT 23 24 24 25 +CONECT 25 144 +CONECT 26 27 +CONECT 27 28 32 32 +CONECT 28 29 29 145 +CONECT 29 30 109 +CONECT 30 31 31 146 +CONECT 31 32 33 +CONECT 32 147 +CONECT 33 34 52 148 +CONECT 34 35 +CONECT 35 36 46 46 +CONECT 36 37 37 49 +CONECT 37 38 149 +CONECT 38 39 45 45 +CONECT 39 40 150 +CONECT 40 41 151 152 +CONECT 41 42 153 154 +CONECT 42 43 43 44 +CONECT 44 155 +CONECT 45 46 48 +CONECT 46 47 +CONECT 47 156 157 158 +CONECT 49 50 128 159 +CONECT 50 51 56 56 +CONECT 51 52 53 53 +CONECT 53 54 127 +CONECT 54 55 55 97 +CONECT 55 56 57 +CONECT 56 160 +CONECT 57 58 122 161 +CONECT 58 59 63 63 +CONECT 59 60 60 98 +CONECT 60 61 121 +CONECT 61 62 62 70 +CONECT 62 63 64 +CONECT 63 162 +CONECT 64 65 163 +CONECT 65 66 164 165 +CONECT 66 67 166 167 +CONECT 67 68 68 69 +CONECT 69 168 +CONECT 70 71 +CONECT 71 72 73 169 +CONECT 73 74 78 78 +CONECT 74 75 75 170 +CONECT 75 76 110 +CONECT 76 77 77 171 +CONECT 77 78 79 +CONECT 78 172 +CONECT 79 80 +CONECT 80 81 85 85 +CONECT 81 82 82 173 +CONECT 82 83 89 +CONECT 83 84 84 174 +CONECT 84 85 86 +CONECT 85 175 +CONECT 86 87 87 88 +CONECT 88 176 +CONECT 89 90 +CONECT 90 91 95 95 +CONECT 91 92 92 177 +CONECT 92 93 99 +CONECT 93 94 94 178 +CONECT 94 95 96 +CONECT 95 179 +CONECT 96 97 98 180 +CONECT 99 100 +CONECT 100 101 105 105 +CONECT 101 102 102 181 +CONECT 102 103 109 +CONECT 103 104 104 182 +CONECT 104 105 106 +CONECT 105 183 +CONECT 106 107 107 108 +CONECT 108 184 +CONECT 110 111 +CONECT 111 112 116 116 +CONECT 112 113 113 185 +CONECT 113 114 120 +CONECT 114 115 115 186 +CONECT 115 116 117 +CONECT 116 187 +CONECT 117 118 118 119 +CONECT 119 188 +CONECT 121 189 190 191 +CONECT 122 123 192 193 +CONECT 123 124 194 195 +CONECT 124 125 125 126 +CONECT 126 196 +CONECT 127 197 198 199 +CONECT 128 129 200 201 +CONECT 129 130 202 203 +CONECT 130 131 131 132 +CONECT 132 204 +END diff --git a/structures_3d/MVNXUSDPYWFWLZ-UHFFFAOYSA-N.sdf b/structures_3d/MVNXUSDPYWFWLZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7015d086c21c6d7b39fd377b7e468a2592fb8366 --- /dev/null +++ b/structures_3d/MVNXUSDPYWFWLZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,433 @@ + + RDKit 3D + +204224 0 0 0 0 0 0 0 0999 V2000 + 1.0716 5.6298 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7717 4.4111 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8207 3.6154 -2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5483 2.7140 -3.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2093 2.4390 -3.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8544 3.1533 -2.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5758 4.1061 -1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5610 4.8651 -1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6995 4.2492 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8443 4.9597 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0625 6.0696 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0668 6.5568 2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9045 6.0185 3.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7034 4.9374 3.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7237 4.4587 1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4679 4.3866 4.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3881 3.0243 4.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2239 2.2553 4.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2700 0.8718 4.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4583 0.2801 4.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6090 1.0549 4.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5722 2.4276 4.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8432 0.3776 5.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9465 -0.8022 5.7386 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9007 1.2064 5.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1062 0.1500 4.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2936 -1.1085 3.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2596 -2.2188 4.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6218 -3.4551 3.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0538 -3.5676 2.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0574 -2.4546 1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5865 -1.2415 2.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7056 -2.6086 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4319 -1.4900 -0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8111 -0.4899 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3758 -0.6787 -2.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9185 0.4384 -2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8224 1.7259 -2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2761 2.8818 -3.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4132 2.8068 -4.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8629 2.8114 -5.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6128 4.0617 -4.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6918 4.1125 -4.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9881 5.1907 -5.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1461 1.8673 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7902 0.8023 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5122 1.0858 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6273 2.8511 -0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3116 -2.0778 -2.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0109 -2.7004 -2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9842 -3.4142 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1644 -3.6591 -0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8103 -4.0772 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4002 -3.8470 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3926 -3.1184 -2.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8092 -2.5350 -3.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6430 -2.8908 -3.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3918 -1.7265 -2.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1838 -1.7879 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9104 -0.6226 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6832 0.6254 -1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8800 0.6798 -3.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2374 -0.4862 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6752 1.9942 -3.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7322 1.9840 -5.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4721 1.7381 -6.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7882 1.6345 -7.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8475 1.8614 -8.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7093 1.2472 -8.3305 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4735 1.6983 -1.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9571 2.9107 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1058 3.8883 -1.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9667 2.8883 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9569 3.4441 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1203 3.5670 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2357 3.0450 3.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1966 2.4022 2.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1021 2.3783 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2408 1.7643 3.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0558 0.4119 3.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8078 -0.1713 3.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6990 -1.5464 3.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8382 -2.3505 3.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0957 -1.7660 3.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2036 -0.3827 3.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2859 -2.6505 3.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2744 -3.8562 3.8424 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4371 -1.9802 3.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4379 -2.0373 4.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0205 -3.0538 3.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6157 -4.2317 3.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1502 -5.2722 3.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1704 -5.1712 1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5478 -3.9711 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9416 -2.8999 1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6330 -3.9406 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5141 -4.5633 -1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5055 -2.9371 -1.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6982 -6.4252 3.7093 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3336 -6.5086 3.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4755 -5.4132 4.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8461 -5.5898 4.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4124 -6.8600 4.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6029 -7.9607 4.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2281 -7.7846 3.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2436 -9.2940 3.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4241 -9.5302 4.1241 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3774 -10.2696 3.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6659 -4.5364 4.7536 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1537 4.1325 3.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8716 5.4589 3.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5230 5.7960 3.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1396 7.1199 2.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1151 8.1127 2.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4722 7.7782 2.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8537 6.4457 3.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4683 8.8705 2.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2201 10.0448 2.6902 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7329 8.4412 3.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1727 7.5321 2.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9790 -0.7154 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5221 -4.0998 -3.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7191 -5.2044 -4.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6068 -6.3356 -4.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8101 -6.4462 -4.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9076 -7.2959 -5.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8720 -5.0657 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5134 -2.2018 -4.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9366 -1.8308 -4.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0587 -1.7396 -6.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4506 -0.7688 -6.9228 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7092 -2.8745 -6.9275 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1402 5.8611 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5824 6.5100 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7119 5.4853 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0229 1.6392 -4.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6094 4.4780 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3932 6.5351 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8897 6.3968 4.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4054 3.6563 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2889 2.7111 3.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5089 -0.7852 5.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4591 3.0421 4.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6331 0.6266 5.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0066 -2.1103 5.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4264 -4.5284 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5014 -0.3674 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6100 -3.1464 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5716 0.2866 -4.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8828 3.7584 -2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9120 1.9226 -5.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8877 3.6671 -5.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8802 2.7224 -6.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4142 1.9531 -4.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5983 5.9077 -5.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8170 1.5068 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9646 0.1984 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3283 1.7896 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1516 -2.6565 -2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7973 -1.9402 -3.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2879 -2.5539 -4.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5916 -0.4460 -4.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5885 2.5776 -3.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1052 2.9717 -5.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5120 1.2747 -5.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9817 0.8064 -5.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7740 2.5741 -6.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0307 1.2385 -9.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8758 3.5035 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0408 3.7993 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3287 3.0939 4.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9175 1.9388 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 0.4180 3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7543 -3.4211 4.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1728 0.0802 3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1226 -2.6809 3.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6435 -4.3274 4.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8839 -6.0379 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2110 -1.9497 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3405 -4.7741 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0545 -4.4201 4.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4782 -6.9894 4.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4118 -8.6327 3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9325 -11.0773 3.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2102 5.0028 3.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8153 9.1449 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9032 6.1816 3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2721 9.2565 2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8692 -0.1527 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5957 -0.3209 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3213 -1.7410 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0673 -4.5293 -2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3089 -3.7484 -4.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2180 -4.7986 -5.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9669 -5.6186 -3.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5828 -7.9695 -5.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5769 -4.5834 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2254 -5.9246 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8751 -5.4869 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3240 -3.2423 -4.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7898 -1.6047 -4.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6610 -2.5673 -4.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2257 -0.8574 -4.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8764 -2.6838 -7.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 23 25 1 0 + 19 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 31 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 2 0 + 42 44 1 0 + 38 45 2 0 + 45 46 1 0 + 46 47 1 0 + 45 48 1 0 + 36 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 51 53 2 0 + 53 54 1 0 + 54 55 2 0 + 55 56 1 0 + 55 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 2 0 + 60 61 1 0 + 61 62 2 0 + 62 63 1 0 + 62 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 2 0 + 67 69 1 0 + 61 70 1 0 + 70 71 1 0 + 71 72 1 0 + 71 73 1 0 + 73 74 1 0 + 74 75 2 0 + 75 76 1 0 + 76 77 2 0 + 77 78 1 0 + 77 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 2 0 + 82 83 1 0 + 83 84 2 0 + 84 85 1 0 + 84 86 1 0 + 86 87 2 0 + 86 88 1 0 + 82 89 1 0 + 89 90 1 0 + 90 91 1 0 + 91 92 2 0 + 92 93 1 0 + 93 94 2 0 + 94 95 1 0 + 94 96 1 0 + 96 97 1 0 + 96 98 1 0 + 92 99 1 0 + 99100 1 0 +100101 1 0 +101102 2 0 +102103 1 0 +103104 2 0 +104105 1 0 +104106 1 0 +106107 2 0 +106108 1 0 +102109 1 0 + 75110 1 0 +110111 1 0 +111112 1 0 +112113 2 0 +113114 1 0 +114115 2 0 +115116 1 0 +115117 1 0 +117118 2 0 +117119 1 0 +113120 1 0 + 60121 1 0 + 57122 1 0 +122123 1 0 +123124 1 0 +124125 2 0 +124126 1 0 + 53127 1 0 + 49128 1 0 +128129 1 0 +129130 1 0 +130131 2 0 +130132 1 0 + 7 2 2 0 +109 29 1 0 +116111 2 0 + 72 3 1 0 + 78 73 2 0 + 85 80 2 0 + 95 90 2 0 +105100 2 0 + 64 4 1 0 + 39 6 1 0 + 56 50 2 0 + 63 58 2 0 + 48 9 1 0 + 97 54 1 0 + 15 10 2 0 + 52 33 1 0 + 98 59 1 0 +120 12 1 0 + 22 17 2 0 + 46 35 2 0 + 32 27 2 0 + 1133 1 0 + 1134 1 0 + 1135 1 0 + 5136 1 0 + 9137 1 0 + 11138 1 0 + 13139 1 0 + 15140 1 0 + 18141 1 0 + 20142 1 0 + 22143 1 0 + 25144 1 0 + 28145 1 0 + 30146 1 0 + 32147 1 0 + 33148 1 0 + 37149 1 0 + 39150 1 0 + 40151 1 0 + 40152 1 0 + 41153 1 0 + 41154 1 0 + 44155 1 0 + 47156 1 0 + 47157 1 0 + 47158 1 0 + 49159 1 0 + 56160 1 0 + 57161 1 0 + 63162 1 0 + 64163 1 0 + 65164 1 0 + 65165 1 0 + 66166 1 0 + 66167 1 0 + 69168 1 0 + 71169 1 0 + 74170 1 0 + 76171 1 0 + 78172 1 0 + 81173 1 0 + 83174 1 0 + 85175 1 0 + 88176 1 0 + 91177 1 0 + 93178 1 0 + 95179 1 0 + 96180 1 0 +101181 1 0 +103182 1 0 +105183 1 0 +108184 1 0 +112185 1 0 +114186 1 0 +116187 1 0 +119188 1 0 +121189 1 0 +121190 1 0 +121191 1 0 +122192 1 0 +122193 1 0 +123194 1 0 +123195 1 0 +126196 1 0 +127197 1 0 +127198 1 0 +127199 1 0 +128200 1 0 +128201 1 0 +129202 1 0 +129203 1 0 +132204 1 0 +M END diff --git a/structures_3d/MVNXUSDPYWFWLZ-UHFFFAOYSA-N.xyz b/structures_3d/MVNXUSDPYWFWLZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2d0c8a342722c7c1fa0cc56baf523320b557244c --- /dev/null +++ b/structures_3d/MVNXUSDPYWFWLZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,206 @@ +204 + +C 1.071617 5.629826 -0.668724 +C 0.771674 4.411131 -1.500562 +C 1.820662 3.615430 -2.023106 +C 1.548269 2.714010 -3.054341 +C 0.209277 2.438963 -3.358173 +C -0.854417 3.153337 -2.790191 +C -0.575768 4.106132 -1.812345 +O -1.561016 4.865071 -1.241271 +C -2.699548 4.249212 -0.574587 +C -2.844349 4.959746 0.791961 +C -2.062505 6.069558 1.149255 +C -2.066841 6.556834 2.461878 +C -2.904509 6.018511 3.429251 +C -3.703359 4.937429 3.086625 +C -3.723749 4.458730 1.770144 +O -4.467904 4.386617 4.085591 +C -4.388085 3.024251 4.298047 +C -3.223874 2.255347 4.149315 +C -3.270013 0.871788 4.363097 +C -4.458342 0.280119 4.810877 +C -5.609049 1.054906 4.995418 +C -5.572203 2.427592 4.736367 +C -6.843161 0.377595 5.455011 +O -6.946509 -0.802241 5.738571 +O -7.900679 1.206350 5.527514 +O -2.106205 0.149988 4.123782 +C -2.293623 -1.108504 3.582106 +C -2.259634 -2.218837 4.421715 +C -2.621781 -3.455089 3.901673 +C -3.053778 -3.567650 2.575068 +C -3.057379 -2.454619 1.706965 +C -2.586515 -1.241518 2.217554 +C -3.705603 -2.608626 0.321885 +O -4.431919 -1.490019 -0.258388 +C -3.811080 -0.489937 -0.948079 +C -3.375820 -0.678740 -2.261251 +C -2.918549 0.438437 -2.985185 +C -2.822408 1.725891 -2.423331 +C -2.276134 2.881803 -3.234340 +C -2.413180 2.806770 -4.786594 +C -3.862920 2.811390 -5.286999 +C -4.612815 4.061713 -4.922559 +O -5.691817 4.112456 -4.355268 +O -3.988127 5.190691 -5.309262 +C -3.146148 1.867342 -1.068964 +C -3.790197 0.802298 -0.391139 +C -4.512215 1.085840 0.896872 +O -2.627323 2.851089 -0.255278 +C -3.311603 -2.077840 -2.847133 +C -2.010853 -2.700420 -2.354253 +C -1.984241 -3.414249 -1.153127 +O -3.164397 -3.659129 -0.511288 +C -0.810336 -4.077160 -0.733744 +C 0.400236 -3.846960 -1.419049 +C 0.392609 -3.118444 -2.606027 +C -0.809207 -2.535025 -3.049768 +C 1.642955 -2.890816 -3.426801 +C 2.391778 -1.726509 -2.811027 +C 3.183831 -1.787930 -1.663476 +C 3.910400 -0.622603 -1.275267 +C 3.683152 0.625399 -1.908690 +C 2.880029 0.679766 -3.047847 +C 2.237437 -0.486160 -3.466366 +C 2.675197 1.994162 -3.764200 +C 2.732191 1.983989 -5.322156 +C 1.472086 1.738074 -6.148921 +C 1.788234 1.634532 -7.619058 +O 2.847508 1.861411 -8.175133 +O 0.709284 1.247215 -8.330546 +O 4.473451 1.698292 -1.597294 +C 3.957083 2.910744 -0.978680 +O 3.105827 3.888300 -1.649876 +C 3.966702 2.888328 0.557680 +C 2.956912 3.444125 1.350933 +C 3.120252 3.567028 2.739989 +C 4.235669 3.045000 3.379514 +C 5.196609 2.402200 2.613071 +C 5.102094 2.378304 1.220166 +O 6.240766 1.764299 3.237189 +C 6.055762 0.411927 3.460267 +C 4.807811 -0.171323 3.699917 +C 4.699047 -1.546448 3.874743 +C 5.838221 -2.350462 3.873237 +C 7.095737 -1.765959 3.670273 +C 7.203580 -0.382707 3.461338 +C 8.285928 -2.650509 3.686939 +O 8.274353 -3.856240 3.842418 +O 9.437073 -1.980211 3.506813 +O 3.437885 -2.037276 4.116301 +C 3.020501 -3.053847 3.290626 +C 2.615680 -4.231710 3.907221 +C 2.150236 -5.272220 3.116834 +C 2.170378 -5.171238 1.725174 +C 2.547800 -3.971113 1.087096 +C 2.941608 -2.899859 1.897579 +C 2.633037 -3.940610 -0.443704 +O 1.514124 -4.563253 -1.109774 +O 3.505526 -2.937071 -1.014032 +O 1.698158 -6.425220 3.709267 +C 0.333567 -6.508600 3.906038 +C -0.475479 -5.413182 4.223571 +C -1.846061 -5.589777 4.416664 +C -2.412370 -6.860019 4.341672 +C -1.602914 -7.960740 4.034354 +C -0.228064 -7.784562 3.821974 +C -2.243610 -9.293989 3.945093 +O -3.424086 -9.530193 4.124101 +O -1.377425 -10.269644 3.623146 +O -2.665881 -4.536358 4.753584 +O 2.153680 4.132548 3.536468 +C 1.871567 5.458898 3.302485 +C 0.522982 5.796027 3.231482 +C 0.139578 7.119856 2.983944 +C 1.115089 8.112724 2.883013 +C 2.472188 7.778192 2.995231 +C 2.853692 6.445659 3.201077 +C 3.468319 8.870516 2.890765 +O 3.220075 10.044788 2.690181 +O 4.732906 8.441162 3.049536 +O -1.172730 7.532053 2.837121 +C 4.979026 -0.715427 -0.215514 +C 2.522135 -4.099790 -3.816236 +C 1.719058 -5.204423 -4.512650 +C 2.606806 -6.335613 -4.956094 +O 3.810073 -6.446222 -4.801271 +O 1.907571 -7.295949 -5.595003 +C -0.872016 -5.065722 0.396237 +C -3.513353 -2.201782 -4.377429 +C -4.936618 -1.830823 -4.801968 +C -5.058734 -1.739555 -6.294285 +O -5.450632 -0.768848 -6.922802 +O -4.709227 -2.874507 -6.927473 +H 2.140206 5.861095 -0.624663 +H 0.582419 6.510002 -1.101181 +H 0.711932 5.485321 0.349106 +H -0.022936 1.639232 -4.053218 +H -3.609381 4.477972 -1.143722 +H -1.393217 6.535127 0.431572 +H -2.889669 6.396790 4.445986 +H -4.405370 3.656280 1.519877 +H -2.288945 2.711055 3.834228 +H -4.508875 -0.785154 5.019537 +H -6.459073 3.042109 4.869148 +H -8.633090 0.626629 5.825707 +H -2.006561 -2.110287 5.471566 +H -3.426358 -4.528441 2.222236 +H -2.501374 -0.367424 1.587370 +H -4.610024 -3.146443 0.642652 +H -2.571573 0.286632 -4.001252 +H -2.882819 3.758361 -2.993368 +H -1.912007 1.922614 -5.196583 +H -1.887678 3.667117 -5.225711 +H -3.880200 2.722369 -6.379500 +H -4.414210 1.953089 -4.891799 +H -4.598292 5.907703 -5.038079 +H -3.816978 1.506815 1.618591 +H -4.964591 0.198420 1.347834 +H -5.328288 1.789559 0.708002 +H -4.151577 -2.656501 -2.441430 +H -0.797347 -1.940196 -3.960853 +H 1.287869 -2.553856 -4.413896 +H 1.591584 -0.446002 -4.335702 +H 3.588464 2.577561 -3.581007 +H 3.105202 2.971673 -5.631657 +H 3.511967 1.274661 -5.631962 +H 0.981650 0.806404 -5.864832 +H 0.774014 2.574092 -6.038164 +H 1.030697 1.238547 -9.257994 +H 4.875796 3.503472 -1.103774 +H 2.040844 3.799275 0.902897 +H 4.328670 3.093912 4.459756 +H 5.917473 1.938763 0.647923 +H 3.896941 0.418036 3.739757 +H 5.754262 -3.421125 4.046356 +H 8.172797 0.080196 3.296078 +H 10.122556 -2.680855 3.547282 +H 2.643498 -4.327407 4.987921 +H 1.883892 -6.037900 1.132763 +H 3.210958 -1.949655 1.452132 +H 3.340454 -4.774095 -0.563387 +H -0.054473 -4.420145 4.336161 +H -3.478217 -6.989421 4.518241 +H 0.411781 -8.632746 3.589498 +H -1.932515 -11.077262 3.597962 +H -0.210242 5.002809 3.347632 +H 0.815281 9.144904 2.712712 +H 3.903156 6.181594 3.295007 +H 5.272116 9.256465 2.967373 +H 5.869156 -0.152671 -0.515135 +H 4.595701 -0.320934 0.724976 +H 5.321295 -1.741044 -0.048859 +H 3.067296 -4.529260 -2.972774 +H 3.308853 -3.748373 -4.499509 +H 1.218029 -4.798632 -5.399251 +H 0.966893 -5.618579 -3.831917 +H 2.582768 -7.969548 -5.821920 +H -0.576868 -4.583403 1.328021 +H -0.225352 -5.924551 0.196079 +H -1.875129 -5.486859 0.515268 +H -3.324007 -3.242307 -4.674895 +H -2.789764 -1.604654 -4.945125 +H -5.661007 -2.567326 -4.436155 +H -5.225723 -0.857444 -4.392968 +H -4.876402 -2.683837 -7.873931 diff --git a/structures_3d/MVWVFYHBGMAFLY-UHFFFAOYSA-N.pdb b/structures_3d/MVWVFYHBGMAFLY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..793819f1327fdf82d030e0d517f4430a62b067db --- /dev/null +++ b/structures_3d/MVWVFYHBGMAFLY-UHFFFAOYSA-N.pdb @@ -0,0 +1,75 @@ +HETATM 1 C1 UNL 1 1.111 -0.964 0.555 1.00 0.00 C +HETATM 2 C2 UNL 1 2.476 -0.945 1.281 1.00 0.00 C +HETATM 3 N1 UNL 1 3.134 0.373 1.159 1.00 0.00 N +HETATM 4 C3 UNL 1 2.234 1.458 1.607 1.00 0.00 C +HETATM 5 C4 UNL 1 0.854 1.406 0.908 1.00 0.00 C +HETATM 6 N2 UNL 1 0.185 0.087 1.047 1.00 0.00 N +HETATM 7 C5 UNL 1 -1.078 0.035 0.285 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.187 0.909 0.897 1.00 0.00 C +HETATM 9 C7 UNL 1 -3.511 0.722 0.183 1.00 0.00 C +HETATM 10 C8 UNL 1 -3.839 1.424 -1.006 1.00 0.00 C +HETATM 11 C9 UNL 1 -5.061 1.223 -1.658 1.00 0.00 C +HETATM 12 C10 UNL 1 -5.931 0.314 -1.102 1.00 0.00 C +HETATM 13 C11 UNL 1 -5.635 -0.393 0.059 1.00 0.00 C +HETATM 14 C12 UNL 1 -4.432 -0.204 0.714 1.00 0.00 C +HETATM 15 C13 UNL 1 -6.782 -1.298 0.399 1.00 0.00 C +HETATM 16 C14 UNL 1 -7.770 -1.004 -0.736 1.00 0.00 C +HETATM 17 O1 UNL 1 -8.868 -1.509 -0.895 1.00 0.00 O +HETATM 18 N3 UNL 1 -7.186 -0.051 -1.562 1.00 0.00 N +HETATM 19 CL1 UNL 1 -2.747 2.564 -1.714 1.00 0.00 CL +HETATM 20 C15 UNL 1 3.888 0.596 0.030 1.00 0.00 C +HETATM 21 N4 UNL 1 3.568 1.488 -0.906 1.00 0.00 N +HETATM 22 S1 UNL 1 4.679 1.450 -2.119 1.00 0.00 S +HETATM 23 C16 UNL 1 5.695 0.260 -1.420 1.00 0.00 C +HETATM 24 C17 UNL 1 6.896 -0.285 -1.907 1.00 0.00 C +HETATM 25 C18 UNL 1 7.558 -1.236 -1.127 1.00 0.00 C +HETATM 26 C19 UNL 1 7.044 -1.626 0.103 1.00 0.00 C +HETATM 27 C20 UNL 1 5.846 -1.078 0.575 1.00 0.00 C +HETATM 28 C21 UNL 1 5.135 -0.123 -0.199 1.00 0.00 C +HETATM 29 H1 UNL 1 0.658 -1.949 0.719 1.00 0.00 H +HETATM 30 H2 UNL 1 1.274 -0.853 -0.526 1.00 0.00 H +HETATM 31 H3 UNL 1 2.326 -1.162 2.347 1.00 0.00 H +HETATM 32 H4 UNL 1 3.102 -1.754 0.887 1.00 0.00 H +HETATM 33 H5 UNL 1 2.697 2.443 1.461 1.00 0.00 H +HETATM 34 H6 UNL 1 2.088 1.352 2.690 1.00 0.00 H +HETATM 35 H7 UNL 1 0.967 1.662 -0.153 1.00 0.00 H +HETATM 36 H8 UNL 1 0.233 2.185 1.364 1.00 0.00 H +HETATM 37 H9 UNL 1 -0.910 0.302 -0.766 1.00 0.00 H +HETATM 38 H10 UNL 1 -1.441 -1.002 0.284 1.00 0.00 H +HETATM 39 H11 UNL 1 -2.312 0.651 1.958 1.00 0.00 H +HETATM 40 H12 UNL 1 -1.918 1.970 0.890 1.00 0.00 H +HETATM 41 H13 UNL 1 -5.311 1.762 -2.564 1.00 0.00 H +HETATM 42 H14 UNL 1 -4.205 -0.762 1.619 1.00 0.00 H +HETATM 43 H15 UNL 1 -6.483 -2.349 0.364 1.00 0.00 H +HETATM 44 H16 UNL 1 -7.232 -1.029 1.358 1.00 0.00 H +HETATM 45 H17 UNL 1 -7.644 0.309 -2.386 1.00 0.00 H +HETATM 46 H18 UNL 1 7.304 0.030 -2.862 1.00 0.00 H +HETATM 47 H19 UNL 1 8.491 -1.666 -1.483 1.00 0.00 H +HETATM 48 H20 UNL 1 7.576 -2.356 0.708 1.00 0.00 H +HETATM 49 H21 UNL 1 5.461 -1.376 1.547 1.00 0.00 H +CONECT 1 2 6 29 30 +CONECT 2 3 31 32 +CONECT 3 4 20 +CONECT 4 5 33 34 +CONECT 5 6 35 36 +CONECT 6 7 +CONECT 7 8 37 38 +CONECT 8 9 39 40 +CONECT 9 10 14 14 +CONECT 10 11 11 19 +CONECT 11 12 41 +CONECT 12 13 13 18 +CONECT 13 14 15 +CONECT 14 42 +CONECT 15 16 43 44 +CONECT 16 17 17 18 +CONECT 18 45 +CONECT 20 21 21 28 +CONECT 21 22 +CONECT 22 23 +CONECT 23 24 24 28 +CONECT 24 25 46 +CONECT 25 26 26 47 +CONECT 26 27 48 +CONECT 27 28 28 49 +END diff --git a/structures_3d/MVWVFYHBGMAFLY-UHFFFAOYSA-N.sdf b/structures_3d/MVWVFYHBGMAFLY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9c50a6c6fb3fb0d5c214c0e994b06651523e30dc --- /dev/null +++ b/structures_3d/MVWVFYHBGMAFLY-UHFFFAOYSA-N.sdf @@ -0,0 +1,107 @@ + + RDKit 3D + + 49 53 0 0 0 0 0 0 0 0999 V2000 + 1.1110 -0.9638 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4762 -0.9454 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1342 0.3732 1.1588 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2340 1.4584 1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8539 1.4064 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1849 0.0865 1.0465 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0781 0.0347 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1867 0.9086 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5112 0.7219 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8387 1.4241 -1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0610 1.2230 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9313 0.3136 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6348 -0.3925 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4317 -0.2043 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7815 -1.2984 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7697 -1.0044 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8685 -1.5089 -0.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1860 -0.0511 -1.5623 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7467 2.5635 -1.7138 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8877 0.5957 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5676 1.4883 -0.9062 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6790 1.4495 -2.1192 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6950 0.2604 -1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8956 -0.2849 -1.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5582 -1.2355 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0440 -1.6256 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8462 -1.0776 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1354 -0.1228 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6580 -1.9491 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2737 -0.8531 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3259 -1.1615 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1021 -1.7538 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6967 2.4426 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0880 1.3520 2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9668 1.6621 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2333 2.1848 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9098 0.3018 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4405 -1.0025 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3120 0.6510 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9177 1.9702 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3107 1.7615 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2049 -0.7620 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4830 -2.3490 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2315 -1.0290 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6443 0.3095 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3044 0.0303 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4915 -1.6662 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5761 -2.3562 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4613 -1.3760 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 10 19 1 0 + 3 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 6 1 1 0 + 14 9 2 0 + 18 12 1 0 + 28 20 1 0 + 28 23 1 0 + 1 29 1 0 + 1 30 1 0 + 2 31 1 0 + 2 32 1 0 + 4 33 1 0 + 4 34 1 0 + 5 35 1 0 + 5 36 1 0 + 7 37 1 0 + 7 38 1 0 + 8 39 1 0 + 8 40 1 0 + 11 41 1 0 + 14 42 1 0 + 15 43 1 0 + 15 44 1 0 + 18 45 1 0 + 24 46 1 0 + 25 47 1 0 + 26 48 1 0 + 27 49 1 0 +M END diff --git a/structures_3d/MVWVFYHBGMAFLY-UHFFFAOYSA-N.xyz b/structures_3d/MVWVFYHBGMAFLY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ab5e4894b28a9a311289161452f4e3d76d424579 --- /dev/null +++ b/structures_3d/MVWVFYHBGMAFLY-UHFFFAOYSA-N.xyz @@ -0,0 +1,51 @@ +49 + +C 1.110964 -0.963768 0.554822 +C 2.476177 -0.945388 1.281220 +N 3.134217 0.373168 1.158845 +C 2.234015 1.458415 1.607222 +C 0.853878 1.406400 0.907721 +N 0.184888 0.086527 1.046508 +C -1.078097 0.034691 0.285365 +C -2.186721 0.908627 0.897357 +C -3.511161 0.721864 0.182853 +C -3.838750 1.424065 -1.005938 +C -5.061039 1.223035 -1.657589 +C -5.931259 0.313615 -1.101602 +C -5.634801 -0.392547 0.059486 +C -4.431714 -0.204303 0.713899 +C -6.781547 -1.298424 0.399046 +C -7.769742 -1.004410 -0.735918 +O -8.868453 -1.508917 -0.894785 +N -7.186002 -0.051090 -1.562344 +Cl -2.746688 2.563535 -1.713763 +C 3.887670 0.595672 0.029683 +N 3.567571 1.488279 -0.906176 +S 4.678953 1.449510 -2.119236 +C 5.695006 0.260440 -1.419534 +C 6.895574 -0.284932 -1.906504 +C 7.558239 -1.235548 -1.126570 +C 7.043999 -1.625575 0.103420 +C 5.846174 -1.077592 0.574832 +C 5.135353 -0.122833 -0.198552 +H 0.657957 -1.949076 0.718633 +H 1.273703 -0.853085 -0.525704 +H 2.325915 -1.161544 2.346711 +H 3.102071 -1.753819 0.887423 +H 2.696659 2.442588 1.460526 +H 2.087984 1.352004 2.690168 +H 0.966779 1.662082 -0.153039 +H 0.233258 2.184797 1.364311 +H -0.909783 0.301786 -0.765847 +H -1.440530 -1.002463 0.283643 +H -2.312018 0.651024 1.957751 +H -1.917686 1.970215 0.890142 +H -5.310708 1.761549 -2.564395 +H -4.204870 -0.762025 1.618951 +H -6.482963 -2.348970 0.363921 +H -7.231503 -1.029032 1.357682 +H -7.644254 0.309465 -2.386054 +H 7.304441 0.030341 -2.861771 +H 8.491460 -1.666185 -1.482960 +H 7.576065 -2.356152 0.708228 +H 5.461316 -1.376014 1.546591 diff --git a/structures_3d/MWPLVEDNUUSJAV-UHFFFAOYSA-N.pdb b/structures_3d/MWPLVEDNUUSJAV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..31c51723409025ff3de532bc12765c41a86b3610 --- /dev/null +++ b/structures_3d/MWPLVEDNUUSJAV-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 -3.595 -0.971 -0.189 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.700 0.379 0.132 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.548 1.153 0.276 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.274 0.586 0.101 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.105 1.352 0.243 1.00 0.00 C +HETATM 6 C6 UNL 1 1.168 0.784 0.068 1.00 0.00 C +HETATM 7 C7 UNL 1 2.337 1.549 0.209 1.00 0.00 C +HETATM 8 C8 UNL 1 3.595 0.971 0.033 1.00 0.00 C +HETATM 9 C9 UNL 1 3.700 -0.379 -0.288 1.00 0.00 C +HETATM 10 C10 UNL 1 2.548 -1.153 -0.432 1.00 0.00 C +HETATM 11 C11 UNL 1 1.274 -0.586 -0.257 1.00 0.00 C +HETATM 12 C12 UNL 1 0.105 -1.352 -0.399 1.00 0.00 C +HETATM 13 C13 UNL 1 -1.168 -0.784 -0.224 1.00 0.00 C +HETATM 14 C14 UNL 1 -2.337 -1.549 -0.366 1.00 0.00 C +HETATM 15 H1 UNL 1 -4.491 -1.575 -0.302 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.679 0.831 0.270 1.00 0.00 H +HETATM 17 H3 UNL 1 -2.650 2.206 0.526 1.00 0.00 H +HETATM 18 H4 UNL 1 -0.188 2.408 0.493 1.00 0.00 H +HETATM 19 H5 UNL 1 2.275 2.606 0.460 1.00 0.00 H +HETATM 20 H6 UNL 1 4.491 1.575 0.145 1.00 0.00 H +HETATM 21 H7 UNL 1 4.679 -0.831 -0.426 1.00 0.00 H +HETATM 22 H8 UNL 1 2.650 -2.206 -0.683 1.00 0.00 H +HETATM 23 H9 UNL 1 0.188 -2.408 -0.650 1.00 0.00 H +HETATM 24 H10 UNL 1 -2.275 -2.606 -0.616 1.00 0.00 H +CONECT 1 2 2 14 15 +CONECT 2 3 16 +CONECT 3 4 4 17 +CONECT 4 5 13 +CONECT 5 6 6 18 +CONECT 6 7 11 +CONECT 7 8 8 19 +CONECT 8 9 20 +CONECT 9 10 10 21 +CONECT 10 11 22 +CONECT 11 12 12 +CONECT 12 13 23 +CONECT 13 14 14 +CONECT 14 24 +END diff --git a/structures_3d/MWPLVEDNUUSJAV-UHFFFAOYSA-N.sdf b/structures_3d/MWPLVEDNUUSJAV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..af46bc17d6f2a853240dbedaa8245e27292303f3 --- /dev/null +++ b/structures_3d/MWPLVEDNUUSJAV-UHFFFAOYSA-N.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + -3.5951 -0.9710 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7003 0.3789 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5477 1.1527 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2744 0.5856 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1054 1.3516 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1676 0.7838 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3371 1.5491 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5951 0.9710 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7003 -0.3789 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5477 -1.1527 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2744 -0.5856 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1054 -1.3516 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1676 -0.7838 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3371 -1.5491 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4912 -1.5755 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6788 0.8312 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6505 2.2061 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1877 2.4075 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2754 2.6059 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4912 1.5755 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6788 -0.8312 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6505 -2.2061 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1877 -2.4075 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2754 -2.6059 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 1 1 0 + 13 4 1 0 + 11 6 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 5 18 1 0 + 7 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 + 12 23 1 0 + 14 24 1 0 +M END diff --git a/structures_3d/MWPLVEDNUUSJAV-UHFFFAOYSA-N.xyz b/structures_3d/MWPLVEDNUUSJAV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e6320ebfc77a28dee20f99be84d27d3e40dc9e40 --- /dev/null +++ b/structures_3d/MWPLVEDNUUSJAV-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -3.595077 -0.970988 -0.188870 +C -3.700295 0.378863 0.131542 +C -2.547695 1.152674 0.275671 +C -1.274389 0.585583 0.100974 +C -0.105357 1.351642 0.242736 +C 1.167649 0.783791 0.067877 +C 2.337093 1.549149 0.209460 +C 3.595075 0.970989 0.032674 +C 3.700295 -0.378864 -0.287732 +C 2.547696 -1.152676 -0.431858 +C 1.274390 -0.585583 -0.257165 +C 0.105359 -1.351640 -0.398928 +C -1.167649 -0.783790 -0.224071 +C -2.337095 -1.549147 -0.365657 +H -4.491188 -1.575496 -0.301590 +H -4.678789 0.831211 0.269673 +H -2.650454 2.206084 0.526372 +H -0.187660 2.407527 0.493364 +H 2.275373 2.605886 0.459621 +H 4.491189 1.575490 0.145398 +H 4.678789 -0.831210 -0.425866 +H 2.650458 -2.206084 -0.682567 +H 0.187665 -2.407525 -0.649554 +H -2.275382 -2.605887 -0.615810 diff --git a/structures_3d/MWUYSCVVPVITMW-UHFFFAOYSA-N.pdb b/structures_3d/MWUYSCVVPVITMW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d2a60ae09d0f5bbb5d37dd3d9987044d0a5cc9f2 --- /dev/null +++ b/structures_3d/MWUYSCVVPVITMW-UHFFFAOYSA-N.pdb @@ -0,0 +1,83 @@ +HETATM 1 O1 UNL 1 7.569 3.082 -1.318 1.00 0.00 O +HETATM 2 C1 UNL 1 6.309 2.584 -1.163 1.00 0.00 C +HETATM 3 C2 UNL 1 5.644 1.956 -2.210 1.00 0.00 C +HETATM 4 C3 UNL 1 4.354 1.460 -2.006 1.00 0.00 C +HETATM 5 C4 UNL 1 3.729 1.590 -0.758 1.00 0.00 C +HETATM 6 C5 UNL 1 4.419 2.221 0.286 1.00 0.00 C +HETATM 7 C6 UNL 1 5.707 2.719 0.082 1.00 0.00 C +HETATM 8 C7 UNL 1 2.335 1.048 -0.535 1.00 0.00 C +HETATM 9 C8 UNL 1 2.290 -0.484 -0.370 1.00 0.00 C +HETATM 10 C9 UNL 1 1.037 -0.914 0.420 1.00 0.00 C +HETATM 11 O2 UNL 1 1.089 -1.702 1.361 1.00 0.00 O +HETATM 12 N1 UNL 1 -0.150 -0.397 -0.063 1.00 0.00 N +HETATM 13 C10 UNL 1 -1.429 -0.925 0.408 1.00 0.00 C +HETATM 14 C11 UNL 1 -1.823 -2.058 -0.558 1.00 0.00 C +HETATM 15 O3 UNL 1 -1.417 -2.098 -1.720 1.00 0.00 O +HETATM 16 N2 UNL 1 -2.703 -2.984 -0.037 1.00 0.00 N +HETATM 17 C12 UNL 1 -3.353 -3.960 -0.912 1.00 0.00 C +HETATM 18 C13 UNL 1 -4.615 -3.323 -1.492 1.00 0.00 C +HETATM 19 O4 UNL 1 -5.184 -2.328 -1.064 1.00 0.00 O +HETATM 20 O5 UNL 1 -5.109 -3.991 -2.553 1.00 0.00 O +HETATM 21 C14 UNL 1 -3.715 -5.213 -0.130 1.00 0.00 C +HETATM 22 C15 UNL 1 -2.532 0.144 0.389 1.00 0.00 C +HETATM 23 C16 UNL 1 -2.262 1.286 1.342 1.00 0.00 C +HETATM 24 C17 UNL 1 -1.785 2.515 0.862 1.00 0.00 C +HETATM 25 C18 UNL 1 -1.517 3.566 1.742 1.00 0.00 C +HETATM 26 C19 UNL 1 -1.726 3.386 3.105 1.00 0.00 C +HETATM 27 C20 UNL 1 -2.197 2.176 3.599 1.00 0.00 C +HETATM 28 C21 UNL 1 -2.464 1.126 2.720 1.00 0.00 C +HETATM 29 O6 UNL 1 -1.477 4.384 4.000 1.00 0.00 O +HETATM 30 N3 UNL 1 2.298 -1.203 -1.668 1.00 0.00 N +HETATM 31 H1 UNL 1 7.864 2.888 -2.223 1.00 0.00 H +HETATM 32 H2 UNL 1 6.107 1.840 -3.184 1.00 0.00 H +HETATM 33 H3 UNL 1 3.840 0.960 -2.824 1.00 0.00 H +HETATM 34 H4 UNL 1 3.962 2.329 1.267 1.00 0.00 H +HETATM 35 H5 UNL 1 6.240 3.208 0.892 1.00 0.00 H +HETATM 36 H6 UNL 1 1.910 1.530 0.356 1.00 0.00 H +HETATM 37 H7 UNL 1 1.694 1.373 -1.366 1.00 0.00 H +HETATM 38 H8 UNL 1 3.160 -0.812 0.212 1.00 0.00 H +HETATM 39 H9 UNL 1 -0.142 -0.078 -1.024 1.00 0.00 H +HETATM 40 H10 UNL 1 -1.307 -1.343 1.414 1.00 0.00 H +HETATM 41 H11 UNL 1 -3.209 -2.724 0.801 1.00 0.00 H +HETATM 42 H12 UNL 1 -2.676 -4.203 -1.739 1.00 0.00 H +HETATM 43 H13 UNL 1 -5.894 -3.472 -2.827 1.00 0.00 H +HETATM 44 H14 UNL 1 -4.417 -4.987 0.681 1.00 0.00 H +HETATM 45 H15 UNL 1 -4.188 -5.959 -0.778 1.00 0.00 H +HETATM 46 H16 UNL 1 -2.823 -5.665 0.317 1.00 0.00 H +HETATM 47 H17 UNL 1 -2.659 0.537 -0.629 1.00 0.00 H +HETATM 48 H18 UNL 1 -3.500 -0.302 0.650 1.00 0.00 H +HETATM 49 H19 UNL 1 -1.616 2.662 -0.203 1.00 0.00 H +HETATM 50 H20 UNL 1 -1.148 4.508 1.349 1.00 0.00 H +HETATM 51 H21 UNL 1 -2.352 2.050 4.666 1.00 0.00 H +HETATM 52 H22 UNL 1 -2.829 0.184 3.122 1.00 0.00 H +HETATM 53 H23 UNL 1 -1.146 5.158 3.516 1.00 0.00 H +HETATM 54 H24 UNL 1 1.380 -1.145 -2.109 1.00 0.00 H +HETATM 55 H25 UNL 1 2.423 -2.198 -1.467 1.00 0.00 H +CONECT 1 2 31 +CONECT 2 3 7 7 +CONECT 3 4 4 32 +CONECT 4 5 33 +CONECT 5 6 6 8 +CONECT 6 7 34 +CONECT 7 35 +CONECT 8 9 36 37 +CONECT 9 10 30 38 +CONECT 10 11 11 12 +CONECT 12 13 39 +CONECT 13 14 22 40 +CONECT 14 15 15 16 +CONECT 16 17 41 +CONECT 17 18 21 42 +CONECT 18 19 19 20 +CONECT 20 43 +CONECT 21 44 45 46 +CONECT 22 23 47 48 +CONECT 23 24 28 28 +CONECT 24 25 25 49 +CONECT 25 26 50 +CONECT 26 27 27 29 +CONECT 27 28 51 +CONECT 28 52 +CONECT 29 53 +CONECT 30 54 55 +END diff --git a/structures_3d/MWUYSCVVPVITMW-UHFFFAOYSA-N.sdf b/structures_3d/MWUYSCVVPVITMW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3b983660c3c600098a9a5f4018765a7752e31cd7 --- /dev/null +++ b/structures_3d/MWUYSCVVPVITMW-UHFFFAOYSA-N.sdf @@ -0,0 +1,116 @@ + + RDKit 3D + + 55 56 0 0 0 0 0 0 0 0999 V2000 + 7.5688 3.0818 -1.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3089 2.5836 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6437 1.9564 -2.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3543 1.4602 -2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7286 1.5897 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4193 2.2214 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7072 2.7193 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3350 1.0476 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2899 -0.4835 -0.3698 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0367 -0.9138 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0893 -1.7017 1.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1498 -0.3973 -0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4289 -0.9248 0.4080 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8227 -2.0580 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4172 -2.0977 -1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7027 -2.9838 -0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3527 -3.9603 -0.9121 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.6153 -3.3227 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1838 -2.3278 -1.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1086 -3.9912 -2.5531 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7150 -5.2131 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5316 0.1438 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2618 1.2859 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7849 2.5150 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5167 3.5658 1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7257 3.3859 3.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1967 2.1760 3.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4643 1.1256 2.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4767 4.3837 4.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2983 -1.2028 -1.6677 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8641 2.8881 -2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1069 1.8401 -3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8401 0.9601 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9620 2.3293 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2399 3.2081 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9097 1.5295 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6940 1.3727 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1604 -0.8125 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1422 -0.0782 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3068 -1.3432 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2089 -2.7243 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6759 -4.2032 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8938 -3.4719 -2.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4168 -4.9874 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1877 -5.9587 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8230 -5.6646 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6588 0.5371 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5005 -0.3021 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6159 2.6621 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1479 4.5075 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3523 2.0498 4.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8286 0.1835 3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1457 5.1578 3.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3802 -1.1450 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4227 -2.1980 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 17 21 1 0 + 13 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 26 29 1 0 + 9 30 1 0 + 7 2 2 0 + 28 23 2 0 + 1 31 1 0 + 3 32 1 0 + 4 33 1 0 + 6 34 1 0 + 7 35 1 0 + 8 36 1 0 + 8 37 1 0 + 9 38 1 1 + 12 39 1 0 + 13 40 1 1 + 16 41 1 0 + 17 42 1 6 + 20 43 1 0 + 21 44 1 0 + 21 45 1 0 + 21 46 1 0 + 22 47 1 0 + 22 48 1 0 + 24 49 1 0 + 25 50 1 0 + 27 51 1 0 + 28 52 1 0 + 29 53 1 0 + 30 54 1 0 + 30 55 1 0 +M END diff --git a/structures_3d/MWUYSCVVPVITMW-UHFFFAOYSA-N.xyz b/structures_3d/MWUYSCVVPVITMW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ca4fdc3aa767decb67867d2dba642d7b8bf7415c --- /dev/null +++ b/structures_3d/MWUYSCVVPVITMW-UHFFFAOYSA-N.xyz @@ -0,0 +1,57 @@ +55 + +O 7.568768 3.081849 -1.318194 +C 6.308913 2.583571 -1.162610 +C 5.643735 1.956398 -2.210317 +C 4.354270 1.460164 -2.005911 +C 3.728567 1.589706 -0.757795 +C 4.419309 2.221369 0.286436 +C 5.707157 2.719313 0.081961 +C 2.335005 1.047632 -0.534648 +C 2.289949 -0.483519 -0.369793 +C 1.036658 -0.913782 0.419982 +O 1.089291 -1.701657 1.360656 +N -0.149797 -0.397333 -0.063171 +C -1.428874 -0.924813 0.407964 +C -1.822650 -2.058024 -0.557918 +O -1.417218 -2.097696 -1.720227 +N -2.702688 -2.983847 -0.037367 +C -3.352658 -3.960299 -0.912073 +C -4.615274 -3.322698 -1.491907 +O -5.183842 -2.327795 -1.064454 +O -5.108570 -3.991163 -2.553087 +C -3.715036 -5.213125 -0.130248 +C -2.531592 0.143828 0.389283 +C -2.261751 1.285935 1.341689 +C -1.784945 2.515045 0.861679 +C -1.516711 3.565753 1.742076 +C -1.725667 3.385893 3.104939 +C -2.196660 2.175984 3.598815 +C -2.464288 1.125625 2.719694 +O -1.476739 4.383672 4.000111 +N 2.298306 -1.202786 -1.667692 +H 7.864067 2.888136 -2.222595 +H 6.106896 1.840136 -3.184487 +H 3.840124 0.960066 -2.824462 +H 3.962025 2.329347 1.267349 +H 6.239873 3.208099 0.892409 +H 1.909671 1.529501 0.356322 +H 1.694048 1.372734 -1.365608 +H 3.160389 -0.812476 0.211857 +H -0.142210 -0.078194 -1.024377 +H -1.306818 -1.343150 1.413825 +H -3.208868 -2.724284 0.801261 +H -2.675913 -4.203209 -1.738509 +H -5.893802 -3.471875 -2.826916 +H -4.416818 -4.987388 0.680894 +H -4.187685 -5.958726 -0.778201 +H -2.823011 -5.664613 0.316781 +H -2.658809 0.537113 -0.628555 +H -3.500472 -0.302098 0.649765 +H -1.615906 2.662138 -0.202623 +H -1.147939 4.507530 1.348556 +H -2.352313 2.049759 4.666451 +H -2.828606 0.183522 3.121874 +H -1.145741 5.157780 3.516208 +H 1.380185 -1.145004 -2.108764 +H 2.422665 -2.198046 -1.466555 diff --git a/structures_3d/MWVTWFVJZLCBMC-UHFFFAOYSA-N.pdb b/structures_3d/MWVTWFVJZLCBMC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e4e3afcb3c1d84c7569c032697c7abe8117f52c --- /dev/null +++ b/structures_3d/MWVTWFVJZLCBMC-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 N1 UNL 1 -3.537 0.329 0.097 1.00 0.00 N +HETATM 2 C1 UNL 1 -2.939 -0.878 0.032 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.565 -1.057 -0.006 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.732 0.068 0.020 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.341 1.327 0.086 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.724 1.405 0.123 1.00 0.00 C +HETATM 7 C6 UNL 1 0.732 -0.068 -0.020 1.00 0.00 C +HETATM 8 C7 UNL 1 1.496 0.601 -0.984 1.00 0.00 C +HETATM 9 C8 UNL 1 2.873 0.440 -0.983 1.00 0.00 C +HETATM 10 N2 UNL 1 3.537 -0.329 -0.097 1.00 0.00 N +HETATM 11 C9 UNL 1 2.791 -0.967 0.828 1.00 0.00 C +HETATM 12 C10 UNL 1 1.410 -0.871 0.904 1.00 0.00 C +HETATM 13 H1 UNL 1 -3.614 -1.728 0.008 1.00 0.00 H +HETATM 14 H2 UNL 1 -1.157 -2.060 -0.069 1.00 0.00 H +HETATM 15 H3 UNL 1 -0.751 2.238 0.121 1.00 0.00 H +HETATM 16 H4 UNL 1 -3.229 2.365 0.180 1.00 0.00 H +HETATM 17 H5 UNL 1 1.030 1.230 -1.736 1.00 0.00 H +HETATM 18 H6 UNL 1 3.494 0.941 -1.720 1.00 0.00 H +HETATM 19 H7 UNL 1 3.349 -1.577 1.532 1.00 0.00 H +HETATM 20 H8 UNL 1 0.878 -1.407 1.684 1.00 0.00 H +CONECT 1 2 2 6 +CONECT 2 3 13 +CONECT 3 4 4 14 +CONECT 4 5 7 +CONECT 5 6 6 15 +CONECT 6 16 +CONECT 7 8 8 12 +CONECT 8 9 17 +CONECT 9 10 10 18 +CONECT 10 11 +CONECT 11 12 12 19 +CONECT 12 20 +END diff --git a/structures_3d/MWVTWFVJZLCBMC-UHFFFAOYSA-N.sdf b/structures_3d/MWVTWFVJZLCBMC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..466274a5c151404e55da0761cd6a852c88974ef9 --- /dev/null +++ b/structures_3d/MWVTWFVJZLCBMC-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -3.5374 0.3292 0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9393 -0.8777 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5650 -1.0565 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7318 0.0681 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3407 1.3270 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7244 1.4048 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7318 -0.0681 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4955 0.6010 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8726 0.4400 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5374 -0.3292 -0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7911 -0.9671 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4102 -0.8714 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6145 -1.7284 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1567 -2.0601 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7515 2.2377 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2288 2.3652 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0300 1.2295 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4943 0.9406 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3490 -1.5775 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8782 -1.4071 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 6 1 1 0 + 12 7 1 0 + 2 13 1 0 + 3 14 1 0 + 5 15 1 0 + 6 16 1 0 + 8 17 1 0 + 9 18 1 0 + 11 19 1 0 + 12 20 1 0 +M END diff --git a/structures_3d/MWVTWFVJZLCBMC-UHFFFAOYSA-N.xyz b/structures_3d/MWVTWFVJZLCBMC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b4be23ec1cf7d995b1ea90440a34fcafcefa46e1 --- /dev/null +++ b/structures_3d/MWVTWFVJZLCBMC-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +N -3.537423 0.329213 0.096818 +C -2.939309 -0.877677 0.031658 +C -1.564998 -1.056541 -0.006193 +C -0.731815 0.068106 0.020027 +C -1.340660 1.326956 0.085716 +C -2.724381 1.404771 0.123353 +C 0.731815 -0.068108 -0.020031 +C 1.495508 0.600989 -0.983771 +C 2.872552 0.440045 -0.982681 +N 3.537424 -0.329210 -0.096814 +C 2.791138 -0.967138 0.827673 +C 1.410150 -0.871407 0.904243 +H -3.614486 -1.728356 0.007620 +H -1.156682 -2.060138 -0.068870 +H -0.751498 2.237722 0.121091 +H -3.228803 2.365231 0.179678 +H 1.029978 1.229517 -1.736162 +H 3.494317 0.940581 -1.719545 +H 3.348972 -1.577451 1.532255 +H 0.878202 -1.407105 1.683934 diff --git a/structures_3d/MXNRLFUSFKVQSK-QMMMGPOBSA-O.pdb b/structures_3d/MXNRLFUSFKVQSK-QMMMGPOBSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b8e40177f161d57648bff3c653afe405baa1231d --- /dev/null +++ b/structures_3d/MXNRLFUSFKVQSK-QMMMGPOBSA-O.pdb @@ -0,0 +1,47 @@ +HETATM 1 C1 UNL 1 -1.821 0.572 -1.606 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.284 0.139 -0.217 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -3.090 1.256 0.427 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.191 -1.082 -0.380 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.081 -0.281 0.651 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.148 0.877 1.009 1.00 0.00 C +HETATM 7 C6 UNL 1 1.093 0.424 1.787 1.00 0.00 C +HETATM 8 C7 UNL 1 2.046 -0.550 1.077 1.00 0.00 C +HETATM 9 C8 UNL 1 2.621 -0.036 -0.251 1.00 0.00 C +HETATM 10 C9 UNL 1 3.906 -0.796 -0.607 1.00 0.00 C +HETATM 11 O1 UNL 1 4.015 -1.615 -1.507 1.00 0.00 O +HETATM 12 O2 UNL 1 4.949 -0.472 0.176 1.00 0.00 O +HETATM 13 N2 UNL 1 1.627 -0.209 -1.350 1.00 0.00 N +HETATM 14 H1 UNL 1 -1.232 -0.238 -2.045 1.00 0.00 H +HETATM 15 H2 UNL 1 -2.708 0.767 -2.217 1.00 0.00 H +HETATM 16 H3 UNL 1 -1.230 1.486 -1.519 1.00 0.00 H +HETATM 17 H4 UNL 1 -2.493 2.171 0.430 1.00 0.00 H +HETATM 18 H5 UNL 1 -3.998 1.413 -0.164 1.00 0.00 H +HETATM 19 H6 UNL 1 -3.346 0.953 1.447 1.00 0.00 H +HETATM 20 H7 UNL 1 -3.542 -1.387 0.610 1.00 0.00 H +HETATM 21 H8 UNL 1 -4.038 -0.806 -1.015 1.00 0.00 H +HETATM 22 H9 UNL 1 -2.612 -1.885 -0.847 1.00 0.00 H +HETATM 23 H10 UNL 1 -0.565 -1.073 0.100 1.00 0.00 H +HETATM 24 H11 UNL 1 -1.493 -0.719 1.569 1.00 0.00 H +HETATM 25 H12 UNL 1 0.165 1.440 0.127 1.00 0.00 H +HETATM 26 H13 UNL 1 -0.683 1.589 1.649 1.00 0.00 H +HETATM 27 H14 UNL 1 0.770 -0.039 2.728 1.00 0.00 H +HETATM 28 H15 UNL 1 1.663 1.318 2.070 1.00 0.00 H +HETATM 29 H16 UNL 1 1.553 -1.519 0.928 1.00 0.00 H +HETATM 30 H17 UNL 1 2.869 -0.757 1.773 1.00 0.00 H +HETATM 31 H18 UNL 1 2.872 1.029 -0.185 1.00 0.00 H +HETATM 32 H19 UNL 1 5.700 -1.008 -0.159 1.00 0.00 H +HETATM 33 H20 UNL 1 1.670 -1.203 -1.614 1.00 0.00 H +HETATM 34 H21 UNL 1 2.035 0.242 -2.178 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 4 5 +CONECT 3 17 18 19 +CONECT 4 20 21 22 +CONECT 5 6 23 24 +CONECT 6 7 25 26 +CONECT 7 8 27 28 +CONECT 8 9 29 30 +CONECT 9 10 13 31 +CONECT 10 11 11 12 +CONECT 12 32 +CONECT 13 33 34 +END diff --git a/structures_3d/MXNRLFUSFKVQSK-QMMMGPOBSA-O.sdf b/structures_3d/MXNRLFUSFKVQSK-QMMMGPOBSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ac25ffe376ce9e804eeb0551f8b2c97fc7a92063 --- /dev/null +++ b/structures_3d/MXNRLFUSFKVQSK-QMMMGPOBSA-O.sdf @@ -0,0 +1,73 @@ + + RDKit 3D + + 34 33 0 0 0 0 0 0 0 0999 V2000 + -1.8205 0.5722 -1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2841 0.1390 -0.2174 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0902 1.2555 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1910 -1.0824 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0806 -0.2812 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1475 0.8769 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0934 0.4236 1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0461 -0.5495 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6211 -0.0359 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9058 -0.7965 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0152 -1.6152 -1.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9488 -0.4719 0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6272 -0.2090 -1.3504 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2319 -0.2377 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7076 0.7672 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2296 1.4864 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4927 2.1708 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9978 1.4129 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3461 0.9533 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5419 -1.3869 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0381 -0.8056 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6117 -1.8849 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5649 -1.0733 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4932 -0.7193 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1646 1.4399 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6830 1.5890 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7697 -0.0394 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6627 1.3183 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5526 -1.5186 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8692 -0.7569 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8716 1.0290 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7000 -1.0082 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6696 -1.2033 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0351 0.2415 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 9 13 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 3 17 1 0 + 3 18 1 0 + 3 19 1 0 + 4 20 1 0 + 4 21 1 0 + 4 22 1 0 + 5 23 1 0 + 5 24 1 0 + 6 25 1 0 + 6 26 1 0 + 7 27 1 0 + 7 28 1 0 + 8 29 1 0 + 8 30 1 0 + 9 31 1 0 + 12 32 1 0 + 13 33 1 0 + 13 34 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/MXNRLFUSFKVQSK-QMMMGPOBSA-O.xyz b/structures_3d/MXNRLFUSFKVQSK-QMMMGPOBSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4c52b8483b27a574fe72f30c4a649181a04e40f0 --- /dev/null +++ b/structures_3d/MXNRLFUSFKVQSK-QMMMGPOBSA-O.xyz @@ -0,0 +1,36 @@ +34 + +C -1.820541 0.572219 -1.605777 +N -2.284120 0.138957 -0.217438 +C -3.090209 1.255508 0.427294 +C -3.191031 -1.082374 -0.380280 +C -1.080631 -0.281248 0.651395 +C -0.147504 0.876910 1.009410 +C 1.093417 0.423605 1.786669 +C 2.046060 -0.549503 1.076567 +C 2.621112 -0.035915 -0.250625 +C 3.905756 -0.796458 -0.607124 +O 4.015231 -1.615184 -1.507387 +O 4.948820 -0.471855 0.176053 +N 1.627173 -0.209045 -1.350444 +H -1.231889 -0.237672 -2.044826 +H -2.707583 0.767244 -2.216635 +H -1.229567 1.486424 -1.518875 +H -2.492683 2.170782 0.430064 +H -3.997830 1.412927 -0.163574 +H -3.346064 0.953259 1.446834 +H -3.541934 -1.386870 0.610281 +H -4.038143 -0.805577 -1.015162 +H -2.611664 -1.884911 -0.846547 +H -0.564948 -1.073344 0.100320 +H -1.493220 -0.719255 1.568564 +H 0.164591 1.439938 0.126566 +H -0.683013 1.588963 1.648618 +H 0.769710 -0.039377 2.727592 +H 1.662749 1.318337 2.069584 +H 1.552584 -1.518553 0.928152 +H 2.869173 -0.756921 1.773255 +H 2.871554 1.029001 -0.184824 +H 5.699974 -1.008175 -0.159293 +H 1.669552 -1.203342 -1.614095 +H 2.035118 0.241505 -2.178400 diff --git a/structures_3d/MYFATKRONKHHQL-UHFFFAOYSA-N.pdb b/structures_3d/MYFATKRONKHHQL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..01b26c8b51873c2d42ecfbacb394564db2b66934 --- /dev/null +++ b/structures_3d/MYFATKRONKHHQL-UHFFFAOYSA-N.pdb @@ -0,0 +1,71 @@ +HETATM 1 C1 UNL 1 1.098 1.392 -2.566 1.00 0.00 C +HETATM 2 O1 UNL 1 1.164 0.761 -1.311 1.00 0.00 O +HETATM 3 C2 UNL 1 2.350 0.591 -0.575 1.00 0.00 C +HETATM 4 O2 UNL 1 3.398 1.053 -1.121 1.00 0.00 O +HETATM 5 C3 UNL 1 2.331 -0.068 0.703 1.00 0.00 C +HETATM 6 C4 UNL 1 3.518 -0.215 1.395 1.00 0.00 C +HETATM 7 C5 UNL 1 3.566 -0.846 2.644 1.00 0.00 C +HETATM 8 C6 UNL 1 2.369 -1.313 3.147 1.00 0.00 C +HETATM 9 C7 UNL 1 1.167 -1.185 2.486 1.00 0.00 C +HETATM 10 C8 UNL 1 1.133 -0.556 1.247 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.071 -0.370 0.475 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.422 -1.365 -0.424 1.00 0.00 C +HETATM 13 C11 UNL 1 0.347 -2.507 -0.587 1.00 0.00 C +HETATM 14 C12 UNL 1 -0.012 -3.481 -1.478 1.00 0.00 C +HETATM 15 C13 UNL 1 -1.174 -3.325 -2.239 1.00 0.00 C +HETATM 16 N1 UNL 1 -1.447 -4.284 -3.057 1.00 0.00 N +HETATM 17 C14 UNL 1 -1.956 -2.198 -2.096 1.00 0.00 C +HETATM 18 C15 UNL 1 -1.639 -1.193 -1.216 1.00 0.00 C +HETATM 19 O3 UNL 1 -2.376 -0.105 -1.064 1.00 0.00 O +HETATM 20 C16 UNL 1 -2.034 0.849 -0.198 1.00 0.00 C +HETATM 21 C17 UNL 1 -0.894 0.741 0.577 1.00 0.00 C +HETATM 22 C18 UNL 1 -0.527 1.731 1.485 1.00 0.00 C +HETATM 23 C19 UNL 1 -1.310 2.856 1.627 1.00 0.00 C +HETATM 24 C20 UNL 1 -2.458 2.976 0.853 1.00 0.00 C +HETATM 25 C21 UNL 1 -2.809 1.983 -0.044 1.00 0.00 C +HETATM 26 N2 UNL 1 -3.285 4.148 0.993 1.00 0.00 N +HETATM 27 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 28 H1 UNL 1 0.084 1.829 -2.704 1.00 0.00 H +HETATM 29 H2 UNL 1 1.782 2.290 -2.604 1.00 0.00 H +HETATM 30 H3 UNL 1 1.360 0.769 -3.423 1.00 0.00 H +HETATM 31 H4 UNL 1 4.444 0.167 0.966 1.00 0.00 H +HETATM 32 H5 UNL 1 4.507 -0.956 3.178 1.00 0.00 H +HETATM 33 H6 UNL 1 2.405 -1.800 4.109 1.00 0.00 H +HETATM 34 H7 UNL 1 0.225 -1.556 2.889 1.00 0.00 H +HETATM 35 H8 UNL 1 1.253 -2.594 0.029 1.00 0.00 H +HETATM 36 H9 UNL 1 0.621 -4.349 -1.566 1.00 0.00 H +HETATM 37 H10 UNL 1 -2.275 -4.311 -3.688 1.00 0.00 H +HETATM 38 H11 UNL 1 -2.851 -2.101 -2.696 1.00 0.00 H +HETATM 39 H12 UNL 1 0.378 1.639 2.097 1.00 0.00 H +HETATM 40 H13 UNL 1 -1.103 3.665 2.299 1.00 0.00 H +HETATM 41 H14 UNL 1 -3.713 2.130 -0.620 1.00 0.00 H +HETATM 42 H15 UNL 1 -3.648 4.575 0.126 1.00 0.00 H +HETATM 43 H16 UNL 1 -3.495 4.533 1.952 1.00 0.00 H +HETATM 44 H17 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 28 29 30 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 6 10 +CONECT 6 7 31 +CONECT 7 8 8 32 +CONECT 8 9 33 +CONECT 9 10 10 34 +CONECT 10 11 +CONECT 11 12 12 21 +CONECT 12 13 18 +CONECT 13 14 14 35 +CONECT 14 15 36 +CONECT 15 16 16 17 +CONECT 16 37 +CONECT 17 18 18 38 +CONECT 18 19 +CONECT 19 20 +CONECT 20 21 21 25 +CONECT 21 22 +CONECT 22 23 23 39 +CONECT 23 24 40 +CONECT 24 25 25 26 +CONECT 25 41 +CONECT 26 42 43 +CONECT 27 44 +END diff --git a/structures_3d/MYFATKRONKHHQL-UHFFFAOYSA-N.sdf b/structures_3d/MYFATKRONKHHQL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bbfac9b45455e2ccfac478af23010937ab1ba23c --- /dev/null +++ b/structures_3d/MYFATKRONKHHQL-UHFFFAOYSA-N.sdf @@ -0,0 +1,95 @@ + + RDKit 3D + + 44 46 0 0 0 0 0 0 0 0999 V2000 + 1.0981 1.3923 -2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1640 0.7610 -1.3115 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3497 0.5907 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3979 1.0535 -1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3309 -0.0676 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5177 -0.2151 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5661 -0.8465 2.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3689 -1.3132 3.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1665 -1.1846 2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1326 -0.5559 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0705 -0.3701 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4216 -1.3651 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3470 -2.5069 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0117 -3.4812 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1740 -3.3247 -2.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4470 -4.2835 -3.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9564 -2.1978 -2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6395 -1.1934 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3762 -0.1050 -1.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0339 0.8492 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8941 0.7406 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5270 1.7308 1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3102 2.8559 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4577 2.9762 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8085 1.9825 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2849 4.1483 0.9926 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6829 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0836 1.8291 -2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7824 2.2904 -2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3596 0.7690 -3.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4443 0.1667 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5072 -0.9559 3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4050 -1.8003 4.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2246 -1.5558 2.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2525 -2.5936 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6211 -4.3491 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2752 -4.3110 -3.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8507 -2.1008 -2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3780 1.6385 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1031 3.6647 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7134 2.1303 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6478 4.5747 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4946 4.5330 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6829 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 3 + 15 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 24 26 1 0 + 10 5 1 0 + 21 11 1 0 + 18 12 1 0 + 25 20 1 0 + 1 28 1 0 + 1 29 1 0 + 1 30 1 0 + 6 31 1 0 + 7 32 1 0 + 8 33 1 0 + 9 34 1 0 + 13 35 1 0 + 14 36 1 0 + 16 37 1 0 + 17 38 1 0 + 22 39 1 0 + 23 40 1 0 + 25 41 1 0 + 26 42 1 0 + 26 43 1 0 + 27 44 1 0 +M END diff --git a/structures_3d/MYFATKRONKHHQL-UHFFFAOYSA-N.xyz b/structures_3d/MYFATKRONKHHQL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ad02afa987fef830bcec5b41397675896af2549a --- /dev/null +++ b/structures_3d/MYFATKRONKHHQL-UHFFFAOYSA-N.xyz @@ -0,0 +1,46 @@ +44 + +C 1.098114 1.392276 -2.565845 +O 1.164034 0.760957 -1.311472 +C 2.349703 0.590660 -0.575232 +O 3.397886 1.053478 -1.121262 +C 2.330897 -0.067584 0.702840 +C 3.517728 -0.215150 1.395193 +C 3.566074 -0.846465 2.643674 +C 2.368941 -1.313244 3.146700 +C 1.166511 -1.184565 2.485888 +C 1.132638 -0.555878 1.247466 +C -0.070540 -0.370123 0.475009 +C -0.421568 -1.365145 -0.423765 +C 0.347035 -2.506910 -0.586904 +C -0.011721 -3.481178 -1.478089 +C -1.174019 -3.324736 -2.239126 +N -1.446986 -4.283546 -3.056862 +C -1.956363 -2.197835 -2.095710 +C -1.639471 -1.193354 -1.216162 +O -2.376206 -0.105037 -1.063707 +C -2.033937 0.849217 -0.197587 +C -0.894094 0.740564 0.577476 +C -0.527021 1.730752 1.485046 +C -1.310245 2.855886 1.626678 +C -2.457719 2.976244 0.853470 +C -2.808525 1.982515 -0.044315 +N -3.284857 4.148259 0.992639 +Cl 0.682853 0.000000 0.000000 +H 0.083602 1.829128 -2.703528 +H 1.782439 2.290420 -2.603864 +H 1.359611 0.768959 -3.422899 +H 4.444338 0.166684 0.965755 +H 4.507212 -0.955908 3.177929 +H 2.405033 -1.800301 4.109492 +H 0.224641 -1.555784 2.889398 +H 1.252538 -2.593609 0.028574 +H 0.621120 -4.349053 -1.566062 +H -2.275177 -4.310976 -3.688286 +H -2.850657 -2.100768 -2.696223 +H 0.377961 1.638505 2.096577 +H -1.103070 3.664659 2.299304 +H -3.713441 2.130288 -0.620157 +H -3.647792 4.574734 0.125818 +H -3.494648 4.532963 1.952128 +H -0.682853 0.000000 0.000000 diff --git a/structures_3d/MYPIDCKERQQULJ-UHFFFAOYSA-N.pdb b/structures_3d/MYPIDCKERQQULJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bc43da42cab5a1660ff54ed1f57b1fd498220590 --- /dev/null +++ b/structures_3d/MYPIDCKERQQULJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,71 @@ +HETATM 1 N1 UNL 1 1.917 -2.362 -0.350 1.00 0.00 N +HETATM 2 C1 UNL 1 1.575 -1.860 -1.697 1.00 0.00 C +HETATM 3 C2 UNL 1 2.015 -0.393 -1.831 1.00 0.00 C +HETATM 4 O1 UNL 1 2.815 -0.027 -2.690 1.00 0.00 O +HETATM 5 N2 UNL 1 1.518 0.475 -0.881 1.00 0.00 N +HETATM 6 C3 UNL 1 1.861 1.886 -0.856 1.00 0.00 C +HETATM 7 C4 UNL 1 3.209 2.119 -0.173 1.00 0.00 C +HETATM 8 O2 UNL 1 3.319 2.792 0.852 1.00 0.00 O +HETATM 9 N3 UNL 1 4.284 1.546 -0.817 1.00 0.00 N +HETATM 10 C5 UNL 1 5.596 1.505 -0.216 1.00 0.00 C +HETATM 11 C6 UNL 1 5.835 0.288 0.661 1.00 0.00 C +HETATM 12 O3 UNL 1 6.831 0.103 1.344 1.00 0.00 O +HETATM 13 O4 UNL 1 4.879 -0.665 0.605 1.00 0.00 O +HETATM 14 C7 UNL 1 0.105 -2.089 -2.106 1.00 0.00 C +HETATM 15 C8 UNL 1 -0.955 -1.493 -1.208 1.00 0.00 C +HETATM 16 C9 UNL 1 -1.564 -0.275 -1.529 1.00 0.00 C +HETATM 17 C10 UNL 1 -2.531 0.281 -0.686 1.00 0.00 C +HETATM 18 C11 UNL 1 -2.934 -0.365 0.499 1.00 0.00 C +HETATM 19 C12 UNL 1 -2.316 -1.591 0.805 1.00 0.00 C +HETATM 20 C13 UNL 1 -1.348 -2.146 -0.040 1.00 0.00 C +HETATM 21 C14 UNL 1 -4.016 0.263 1.395 1.00 0.00 C +HETATM 22 C15 UNL 1 -4.404 -0.608 2.610 1.00 0.00 C +HETATM 23 C16 UNL 1 -3.509 1.617 1.934 1.00 0.00 C +HETATM 24 C17 UNL 1 -5.305 0.498 0.583 1.00 0.00 C +HETATM 25 H1 UNL 1 1.364 -1.875 0.354 1.00 0.00 H +HETATM 26 H2 UNL 1 2.891 -2.118 -0.155 1.00 0.00 H +HETATM 27 H3 UNL 1 2.198 -2.423 -2.402 1.00 0.00 H +HETATM 28 H4 UNL 1 0.844 0.140 -0.209 1.00 0.00 H +HETATM 29 H5 UNL 1 1.081 2.401 -0.287 1.00 0.00 H +HETATM 30 H6 UNL 1 1.889 2.285 -1.876 1.00 0.00 H +HETATM 31 H7 UNL 1 4.074 0.875 -1.556 1.00 0.00 H +HETATM 32 H8 UNL 1 6.317 1.471 -1.027 1.00 0.00 H +HETATM 33 H9 UNL 1 5.747 2.405 0.384 1.00 0.00 H +HETATM 34 H10 UNL 1 5.213 -1.327 1.240 1.00 0.00 H +HETATM 35 H11 UNL 1 -0.079 -3.171 -2.171 1.00 0.00 H +HETATM 36 H12 UNL 1 -0.044 -1.711 -3.125 1.00 0.00 H +HETATM 37 H13 UNL 1 -1.299 0.257 -2.449 1.00 0.00 H +HETATM 38 H14 UNL 1 -2.979 1.229 -0.981 1.00 0.00 H +HETATM 39 H15 UNL 1 -2.582 -2.157 1.700 1.00 0.00 H +HETATM 40 H16 UNL 1 -0.916 -3.104 0.213 1.00 0.00 H +HETATM 41 H17 UNL 1 -5.186 -0.129 3.210 1.00 0.00 H +HETATM 42 H18 UNL 1 -3.551 -0.779 3.273 1.00 0.00 H +HETATM 43 H19 UNL 1 -4.792 -1.582 2.296 1.00 0.00 H +HETATM 44 H20 UNL 1 -3.311 2.328 1.127 1.00 0.00 H +HETATM 45 H21 UNL 1 -2.583 1.496 2.501 1.00 0.00 H +HETATM 46 H22 UNL 1 -4.244 2.085 2.602 1.00 0.00 H +HETATM 47 H23 UNL 1 -6.105 0.892 1.220 1.00 0.00 H +HETATM 48 H24 UNL 1 -5.667 -0.429 0.136 1.00 0.00 H +HETATM 49 H25 UNL 1 -5.155 1.215 -0.226 1.00 0.00 H +CONECT 1 2 25 26 +CONECT 2 3 14 27 +CONECT 3 4 4 5 +CONECT 5 6 28 +CONECT 6 7 29 30 +CONECT 7 8 8 9 +CONECT 9 10 31 +CONECT 10 11 32 33 +CONECT 11 12 12 13 +CONECT 13 34 +CONECT 14 15 35 36 +CONECT 15 16 20 20 +CONECT 16 17 17 37 +CONECT 17 18 38 +CONECT 18 19 19 21 +CONECT 19 20 39 +CONECT 20 40 +CONECT 21 22 23 24 +CONECT 22 41 42 43 +CONECT 23 44 45 46 +CONECT 24 47 48 49 +END diff --git a/structures_3d/MYPIDCKERQQULJ-UHFFFAOYSA-N.sdf b/structures_3d/MYPIDCKERQQULJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c5dc1114aff3d77621abea22777bd47b590473e6 --- /dev/null +++ b/structures_3d/MYPIDCKERQQULJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,103 @@ + + RDKit 3D + + 49 49 0 0 0 0 0 0 0 0999 V2000 + 1.9169 -2.3621 -0.3496 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5745 -1.8598 -1.6971 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0151 -0.3927 -1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8148 -0.0271 -2.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5183 0.4751 -0.8808 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8607 1.8857 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2090 2.1194 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3185 2.7915 0.8518 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2835 1.5462 -0.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5959 1.5055 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8354 0.2877 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8305 0.1030 1.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8785 -0.6648 0.6049 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1053 -2.0892 -2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9547 -1.4929 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5640 -0.2751 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5313 0.2811 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9343 -0.3654 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3162 -1.5906 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3485 -2.1461 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0160 0.2627 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4039 -0.6078 2.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5088 1.6169 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3046 0.4977 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3644 -1.8748 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8911 -2.1176 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1975 -2.4230 -2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8445 0.1404 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0815 2.4010 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8889 2.2851 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0744 0.8748 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3171 1.4714 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7469 2.4046 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2126 -1.3273 1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0792 -3.1707 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0443 -1.7108 -3.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2993 0.2566 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9786 1.2290 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5816 -2.1567 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9163 -3.1043 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1864 -0.1287 3.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5510 -0.7787 3.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7921 -1.5823 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3106 2.3284 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5831 1.4955 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2441 2.0850 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1055 0.8923 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6666 -0.4286 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1549 1.2147 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 2 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 21 23 1 0 + 21 24 1 0 + 20 15 2 0 + 1 25 1 0 + 1 26 1 0 + 2 27 1 6 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 9 31 1 0 + 10 32 1 0 + 10 33 1 0 + 13 34 1 0 + 14 35 1 0 + 14 36 1 0 + 16 37 1 0 + 17 38 1 0 + 19 39 1 0 + 20 40 1 0 + 22 41 1 0 + 22 42 1 0 + 22 43 1 0 + 23 44 1 0 + 23 45 1 0 + 23 46 1 0 + 24 47 1 0 + 24 48 1 0 + 24 49 1 0 +M END diff --git a/structures_3d/MYPIDCKERQQULJ-UHFFFAOYSA-N.xyz b/structures_3d/MYPIDCKERQQULJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5e006ea856a6554028f3f981667c59682d392ede --- /dev/null +++ b/structures_3d/MYPIDCKERQQULJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,51 @@ +49 + +N 1.916939 -2.362075 -0.349574 +C 1.574503 -1.859809 -1.697083 +C 2.015117 -0.392690 -1.831285 +O 2.814752 -0.027091 -2.689892 +N 1.518261 0.475116 -0.880809 +C 1.860693 1.885743 -0.856495 +C 3.208950 2.119442 -0.173365 +O 3.318512 2.791548 0.851844 +N 4.283516 1.546242 -0.816960 +C 5.595889 1.505484 -0.216463 +C 5.835426 0.287738 0.660552 +O 6.830515 0.102975 1.343791 +O 4.878500 -0.664764 0.604896 +C 0.105266 -2.089240 -2.105932 +C -0.954656 -1.492941 -1.207863 +C -1.563991 -0.275083 -1.529412 +C -2.531289 0.281085 -0.686225 +C -2.934265 -0.365361 0.498948 +C -2.316158 -1.590629 0.805233 +C -1.348477 -2.146132 -0.039937 +C -4.015999 0.262726 1.394563 +C -4.403889 -0.607790 2.609648 +C -3.508815 1.616923 1.934450 +C -5.304585 0.497695 0.583476 +H 1.364449 -1.874818 0.353581 +H 2.891062 -2.117593 -0.155033 +H 2.197533 -2.422994 -2.401692 +H 0.844467 0.140374 -0.209146 +H 1.081474 2.400976 -0.286619 +H 1.888889 2.285126 -1.876130 +H 4.074444 0.874751 -1.555831 +H 6.317073 1.471384 -1.026783 +H 5.746871 2.404576 0.384304 +H 5.212623 -1.327273 1.240089 +H -0.079221 -3.170737 -2.170525 +H -0.044347 -1.710836 -3.125293 +H -1.299286 0.256633 -2.449276 +H -2.978606 1.229019 -0.980591 +H -2.581604 -2.156666 1.699959 +H -0.916271 -3.104295 0.213071 +H -5.186433 -0.128699 3.209978 +H -3.550983 -0.778719 3.273067 +H -4.792084 -1.582321 2.295914 +H -3.310555 2.328366 1.127469 +H -2.583106 1.495526 2.500802 +H -4.244060 2.085018 2.601830 +H -6.105467 0.892299 1.220465 +H -5.666644 -0.428600 0.136224 +H -5.154935 1.214655 -0.225938 diff --git a/structures_3d/MZDFZEPOZXXQLZ-UHFFFAOYSA-H.pdb b/structures_3d/MZDFZEPOZXXQLZ-UHFFFAOYSA-H.pdb new file mode 100644 index 0000000000000000000000000000000000000000..67a1ac6ce3415dfb3a3195ea2cb7ebbed891f25b --- /dev/null +++ b/structures_3d/MZDFZEPOZXXQLZ-UHFFFAOYSA-H.pdb @@ -0,0 +1,139 @@ +HETATM 1 C1 UNL 1 6.667 -0.831 -1.658 1.00 0.00 C +HETATM 2 C2 UNL 1 5.958 -0.468 -0.349 1.00 0.00 C +HETATM 3 C3 UNL 1 6.872 0.416 0.464 1.00 0.00 C +HETATM 4 O1 UNL 1 8.121 -0.073 0.731 1.00 0.00 O +HETATM 5 NA1 UNL 1 9.444 1.066 1.843 1.00 0.00 NA +HETATM 6 O2 UNL 1 6.406 1.510 0.817 1.00 0.00 O +HETATM 7 O3 UNL 1 4.739 0.118 -0.552 1.00 0.00 O +HETATM 8 C4 UNL 1 3.481 -0.241 -0.232 1.00 0.00 C +HETATM 9 C5 UNL 1 3.060 -1.371 0.421 1.00 0.00 C +HETATM 10 O4 UNL 1 4.001 -2.291 0.827 1.00 0.00 O +HETATM 11 C6 UNL 1 3.831 -3.503 1.471 1.00 0.00 C +HETATM 12 C7 UNL 1 4.348 -3.375 2.922 1.00 0.00 C +HETATM 13 C8 UNL 1 4.668 -4.531 0.783 1.00 0.00 C +HETATM 14 O5 UNL 1 5.461 -4.160 -0.293 1.00 0.00 O +HETATM 15 NA2 UNL 1 6.661 -5.461 -1.334 1.00 0.00 NA +HETATM 16 O6 UNL 1 4.673 -5.753 1.162 1.00 0.00 O +HETATM 17 C9 UNL 1 1.710 -1.609 0.684 1.00 0.00 C +HETATM 18 C10 UNL 1 2.460 0.656 -0.616 1.00 0.00 C +HETATM 19 C11 UNL 1 1.134 0.416 -0.353 1.00 0.00 C +HETATM 20 C12 UNL 1 0.716 -0.726 0.306 1.00 0.00 C +HETATM 21 C13 UNL 1 -0.617 -0.956 0.579 1.00 0.00 C +HETATM 22 C14 UNL 1 -1.005 -2.104 1.215 1.00 0.00 C +HETATM 23 C15 UNL 1 -2.333 -2.414 1.514 1.00 0.00 C +HETATM 24 O7 UNL 1 -2.664 -3.579 2.148 1.00 0.00 O +HETATM 25 C16 UNL 1 -1.843 -4.592 2.621 1.00 0.00 C +HETATM 26 C17 UNL 1 -2.376 -5.250 3.837 1.00 0.00 C +HETATM 27 O8 UNL 1 -3.595 -4.781 4.332 1.00 0.00 O +HETATM 28 NA3 UNL 1 -4.376 -5.676 6.027 1.00 0.00 NA +HETATM 29 O9 UNL 1 -1.732 -6.190 4.378 1.00 0.00 O +HETATM 30 C18 UNL 1 -1.618 -5.653 1.522 1.00 0.00 C +HETATM 31 C19 UNL 1 -3.300 -1.503 1.144 1.00 0.00 C +HETATM 32 O10 UNL 1 -4.640 -1.638 1.359 1.00 0.00 O +HETATM 33 C20 UNL 1 -5.426 -2.593 1.933 1.00 0.00 C +HETATM 34 C21 UNL 1 -6.115 -2.049 3.163 1.00 0.00 C +HETATM 35 O11 UNL 1 -6.964 -2.897 3.861 1.00 0.00 O +HETATM 36 NA4 UNL 1 -7.942 -2.215 5.558 1.00 0.00 NA +HETATM 37 O12 UNL 1 -5.906 -0.847 3.526 1.00 0.00 O +HETATM 38 C22 UNL 1 -6.534 -2.979 0.961 1.00 0.00 C +HETATM 39 C23 UNL 1 -2.895 -0.329 0.491 1.00 0.00 C +HETATM 40 C24 UNL 1 -1.587 -0.041 0.204 1.00 0.00 C +HETATM 41 C25 UNL 1 -1.189 1.115 -0.458 1.00 0.00 C +HETATM 42 C26 UNL 1 0.165 1.333 -0.733 1.00 0.00 C +HETATM 43 C27 UNL 1 0.476 2.478 -1.395 1.00 0.00 C +HETATM 44 C28 UNL 1 -0.471 3.423 -1.803 1.00 0.00 C +HETATM 45 O13 UNL 1 -0.087 4.550 -2.463 1.00 0.00 O +HETATM 46 C29 UNL 1 1.138 5.039 -2.851 1.00 0.00 C +HETATM 47 C30 UNL 1 1.103 5.535 -4.239 1.00 0.00 C +HETATM 48 O14 UNL 1 -0.026 5.513 -5.054 1.00 0.00 O +HETATM 49 NA5 UNL 1 0.055 6.249 -6.996 1.00 0.00 NA +HETATM 50 O15 UNL 1 2.146 6.028 -4.778 1.00 0.00 O +HETATM 51 C31 UNL 1 1.445 6.204 -1.869 1.00 0.00 C +HETATM 52 C32 UNL 1 -1.801 3.219 -1.536 1.00 0.00 C +HETATM 53 O16 UNL 1 -2.850 4.018 -1.846 1.00 0.00 O +HETATM 54 C33 UNL 1 -2.837 5.206 -2.541 1.00 0.00 C +HETATM 55 C34 UNL 1 -3.145 6.399 -1.616 1.00 0.00 C +HETATM 56 C35 UNL 1 -3.945 5.262 -3.576 1.00 0.00 C +HETATM 57 O17 UNL 1 -4.103 6.348 -4.414 1.00 0.00 O +HETATM 58 NA6 UNL 1 -5.603 6.429 -5.830 1.00 0.00 NA +HETATM 59 O18 UNL 1 -4.689 4.239 -3.592 1.00 0.00 O +HETATM 60 C36 UNL 1 -2.114 2.024 -0.847 1.00 0.00 C +HETATM 61 H1 UNL 1 6.861 0.114 -2.209 1.00 0.00 H +HETATM 62 H2 UNL 1 7.660 -1.293 -1.459 1.00 0.00 H +HETATM 63 H3 UNL 1 6.083 -1.552 -2.238 1.00 0.00 H +HETATM 64 H4 UNL 1 5.920 -1.414 0.212 1.00 0.00 H +HETATM 65 H5 UNL 1 2.795 -3.895 1.513 1.00 0.00 H +HETATM 66 H6 UNL 1 5.432 -3.206 2.945 1.00 0.00 H +HETATM 67 H7 UNL 1 3.978 -4.211 3.526 1.00 0.00 H +HETATM 68 H8 UNL 1 3.836 -2.457 3.307 1.00 0.00 H +HETATM 69 H9 UNL 1 1.490 -2.511 1.201 1.00 0.00 H +HETATM 70 H10 UNL 1 2.807 1.532 -1.129 1.00 0.00 H +HETATM 71 H11 UNL 1 -0.295 -2.862 1.528 1.00 0.00 H +HETATM 72 H12 UNL 1 -0.820 -4.224 2.831 1.00 0.00 H +HETATM 73 H13 UNL 1 -1.926 -5.236 0.545 1.00 0.00 H +HETATM 74 H14 UNL 1 -2.196 -6.546 1.819 1.00 0.00 H +HETATM 75 H15 UNL 1 -0.548 -5.931 1.445 1.00 0.00 H +HETATM 76 H16 UNL 1 -4.883 -3.513 2.183 1.00 0.00 H +HETATM 77 H17 UNL 1 -7.276 -2.148 1.022 1.00 0.00 H +HETATM 78 H18 UNL 1 -6.188 -3.065 -0.071 1.00 0.00 H +HETATM 79 H19 UNL 1 -6.995 -3.942 1.307 1.00 0.00 H +HETATM 80 H20 UNL 1 -3.680 0.345 0.224 1.00 0.00 H +HETATM 81 H21 UNL 1 1.490 2.722 -1.653 1.00 0.00 H +HETATM 82 H22 UNL 1 1.939 4.332 -2.681 1.00 0.00 H +HETATM 83 H23 UNL 1 0.560 6.846 -1.897 1.00 0.00 H +HETATM 84 H24 UNL 1 2.307 6.729 -2.295 1.00 0.00 H +HETATM 85 H25 UNL 1 1.686 5.772 -0.872 1.00 0.00 H +HETATM 86 H26 UNL 1 -1.931 5.462 -3.117 1.00 0.00 H +HETATM 87 H27 UNL 1 -3.864 6.166 -0.838 1.00 0.00 H +HETATM 88 H28 UNL 1 -3.533 7.223 -2.239 1.00 0.00 H +HETATM 89 H29 UNL 1 -2.148 6.747 -1.235 1.00 0.00 H +HETATM 90 H30 UNL 1 -3.170 1.901 -0.655 1.00 0.00 H +CONECT 1 2 61 62 63 +CONECT 2 3 7 64 +CONECT 3 4 6 6 +CONECT 4 5 +CONECT 7 8 +CONECT 8 9 9 18 +CONECT 9 10 17 +CONECT 10 11 +CONECT 11 12 13 65 +CONECT 12 66 67 68 +CONECT 13 14 16 16 +CONECT 14 15 +CONECT 17 20 20 69 +CONECT 18 19 19 70 +CONECT 19 20 42 +CONECT 20 21 +CONECT 21 22 22 40 +CONECT 22 23 71 +CONECT 23 24 31 31 +CONECT 24 25 +CONECT 25 26 30 72 +CONECT 26 27 29 29 +CONECT 27 28 +CONECT 30 73 74 75 +CONECT 31 32 39 +CONECT 32 33 +CONECT 33 34 38 76 +CONECT 34 35 37 37 +CONECT 35 36 +CONECT 38 77 78 79 +CONECT 39 40 40 80 +CONECT 40 41 +CONECT 41 42 60 60 +CONECT 42 43 43 +CONECT 43 44 81 +CONECT 44 45 52 52 +CONECT 45 46 +CONECT 46 47 51 82 +CONECT 47 48 50 50 +CONECT 48 49 +CONECT 51 83 84 85 +CONECT 52 53 60 +CONECT 53 54 +CONECT 54 55 56 86 +CONECT 55 87 88 89 +CONECT 56 57 59 59 +CONECT 57 58 +CONECT 60 90 +END diff --git a/structures_3d/MZDFZEPOZXXQLZ-UHFFFAOYSA-H.sdf b/structures_3d/MZDFZEPOZXXQLZ-UHFFFAOYSA-H.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7c3766c1e3e00200e365b7c06c62a3837dad5f5c --- /dev/null +++ b/structures_3d/MZDFZEPOZXXQLZ-UHFFFAOYSA-H.sdf @@ -0,0 +1,188 @@ + + RDKit 3D + + 90 93 0 0 0 0 0 0 0 0999 V2000 + 6.6668 -0.8307 -1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9580 -0.4683 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8722 0.4164 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1211 -0.0733 0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4435 1.0660 1.8425 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4064 1.5101 0.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7388 0.1175 -0.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4811 -0.2414 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0601 -1.3705 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0009 -2.2910 0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8306 -3.5032 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3476 -3.3752 2.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6677 -4.5308 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4612 -4.1598 -0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6608 -5.4610 -1.3335 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6729 -5.7530 1.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7098 -1.6085 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4604 0.6565 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1344 0.4157 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7159 -0.7259 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6168 -0.9555 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0048 -2.1040 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3331 -2.4136 1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6641 -3.5788 2.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8433 -4.5925 2.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3756 -5.2496 3.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5951 -4.7810 4.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3762 -5.6762 6.0268 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -1.7318 -6.1900 4.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6185 -5.6531 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2999 -1.5026 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6402 -1.6381 1.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4258 -2.5931 1.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1153 -2.0486 3.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9642 -2.8969 3.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9417 -2.2146 5.5580 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -5.9058 -0.8469 3.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5338 -2.9793 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8948 -0.3294 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5867 -0.0407 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1892 1.1154 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1653 1.3326 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4756 2.4777 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4707 3.4234 -1.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0871 4.5504 -2.4629 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1377 5.0388 -2.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1030 5.5351 -4.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0259 5.5132 -5.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0547 6.2486 -6.9962 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1456 6.0277 -4.7782 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4452 6.2043 -1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8012 3.2186 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8497 4.0177 -1.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8369 5.2065 -2.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1452 6.3992 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9455 5.2622 -3.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1030 6.3478 -4.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6027 6.4288 -5.8305 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -4.6885 4.2387 -3.5924 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1140 2.0239 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8612 0.1145 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6598 -1.2932 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0827 -1.5524 -2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9197 -1.4138 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7949 -3.8952 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4322 -3.2061 2.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9781 -4.2112 3.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8361 -2.4574 3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4899 -2.5107 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8066 1.5323 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2955 -2.8617 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8199 -4.2239 2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9263 -5.2364 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1955 -6.5458 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5480 -5.9314 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8826 -3.5131 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2755 -2.1481 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1878 -3.0647 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9953 -3.9418 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6802 0.3450 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4898 2.7220 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9391 4.3319 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5599 6.8455 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3069 6.7294 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6861 5.7717 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9307 5.4616 -3.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8642 6.1661 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5333 7.2228 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1481 6.7474 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1700 1.9013 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 2 0 + 2 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 2 0 + 9 17 1 0 + 8 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 26 29 2 0 + 25 30 1 0 + 23 31 2 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 34 37 2 0 + 33 38 1 0 + 31 39 1 0 + 21 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 2 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 47 50 2 0 + 46 51 1 0 + 44 52 2 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 54 56 1 0 + 56 57 1 0 + 57 58 1 0 + 56 59 2 0 + 52 60 1 0 + 20 17 2 0 + 42 19 1 0 + 40 39 2 0 + 60 41 2 0 + 1 61 1 0 + 1 62 1 0 + 1 63 1 0 + 2 64 1 0 + 11 65 1 0 + 12 66 1 0 + 12 67 1 0 + 12 68 1 0 + 17 69 1 0 + 18 70 1 0 + 22 71 1 0 + 25 72 1 0 + 30 73 1 0 + 30 74 1 0 + 30 75 1 0 + 33 76 1 0 + 38 77 1 0 + 38 78 1 0 + 38 79 1 0 + 39 80 1 0 + 43 81 1 0 + 46 82 1 0 + 51 83 1 0 + 51 84 1 0 + 51 85 1 0 + 54 86 1 0 + 55 87 1 0 + 55 88 1 0 + 55 89 1 0 + 60 90 1 0 +M END diff --git a/structures_3d/MZDFZEPOZXXQLZ-UHFFFAOYSA-H.xyz b/structures_3d/MZDFZEPOZXXQLZ-UHFFFAOYSA-H.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6476ea09885a574fea9038aa396f9b234fed39ac --- /dev/null +++ b/structures_3d/MZDFZEPOZXXQLZ-UHFFFAOYSA-H.xyz @@ -0,0 +1,92 @@ +90 + +C 6.666840 -0.830663 -1.658302 +C 5.957998 -0.468345 -0.348817 +C 6.872194 0.416417 0.464074 +O 8.121092 -0.073309 0.730996 +Na 9.443530 1.066046 1.842536 +O 6.406403 1.510056 0.816729 +O 4.738849 0.117531 -0.552287 +C 3.481075 -0.241376 -0.232265 +C 3.060080 -1.370545 0.420532 +O 4.000856 -2.291042 0.826656 +C 3.830636 -3.503197 1.471229 +C 4.347558 -3.375198 2.921862 +C 4.667687 -4.530818 0.783230 +O 5.461238 -4.159757 -0.292908 +Na 6.660775 -5.461032 -1.333539 +O 4.672904 -5.753031 1.162031 +C 1.709802 -1.608543 0.683767 +C 2.460439 0.656477 -0.616398 +C 1.134415 0.415672 -0.352970 +C 0.715890 -0.725893 0.305625 +C -0.616841 -0.955511 0.579192 +C -1.004783 -2.104034 1.215332 +C -2.333138 -2.413553 1.514303 +O -2.664105 -3.578801 2.147841 +C -1.843325 -4.592456 2.620608 +C -2.375556 -5.249644 3.836994 +O -3.595084 -4.781038 4.331901 +Na -4.376209 -5.676241 6.026755 +O -1.731843 -6.189999 4.377641 +C -1.618495 -5.653091 1.521819 +C -3.299857 -1.502605 1.143647 +O -4.640230 -1.638116 1.358878 +C -5.425820 -2.593069 1.933106 +C -6.115252 -2.048644 3.163427 +O -6.964224 -2.896928 3.861141 +Na -7.941708 -2.214563 5.557979 +O -5.905822 -0.846944 3.526237 +C -6.533789 -2.979253 0.960839 +C -2.894767 -0.329436 0.491041 +C -1.586696 -0.040703 0.204201 +C -1.189184 1.115375 -0.458241 +C 0.165280 1.332568 -0.732699 +C 0.475573 2.477746 -1.394788 +C -0.470696 3.423384 -1.802769 +O -0.087124 4.550387 -2.462869 +C 1.137696 5.038831 -2.850715 +C 1.102983 5.535113 -4.238794 +O -0.025947 5.513165 -5.053938 +Na 0.054741 6.248630 -6.996210 +O 2.145625 6.027743 -4.778203 +C 1.445204 6.204322 -1.869131 +C -1.801213 3.218560 -1.535603 +O -2.849739 4.017674 -1.845954 +C -2.836906 5.206500 -2.540702 +C -3.145167 6.399151 -1.615537 +C -3.945465 5.262208 -3.575751 +O -4.103035 6.347847 -4.413990 +Na -5.602701 6.428784 -5.830494 +O -4.688513 4.238681 -3.592433 +C -2.114045 2.023894 -0.846646 +H 6.861199 0.114452 -2.208661 +H 7.659757 -1.293190 -1.459046 +H 6.082729 -1.552399 -2.238244 +H 5.919672 -1.413794 0.212412 +H 2.794924 -3.895235 1.512609 +H 5.432212 -3.206075 2.945267 +H 3.978140 -4.211225 3.526007 +H 3.836068 -2.457404 3.306989 +H 1.489926 -2.510650 1.200969 +H 2.806619 1.532322 -1.128537 +H -0.295479 -2.861743 1.527993 +H -0.819862 -4.223950 2.830814 +H -1.926302 -5.236370 0.545092 +H -2.195541 -6.545775 1.818843 +H -0.548048 -5.931383 1.445334 +H -4.882645 -3.513074 2.182892 +H -7.275514 -2.148059 1.022444 +H -6.187754 -3.064683 -0.071115 +H -6.995296 -3.941817 1.306843 +H -3.680243 0.344968 0.224165 +H 1.489786 2.722042 -1.653209 +H 1.939099 4.331945 -2.681463 +H 0.559938 6.845530 -1.897285 +H 2.306866 6.729358 -2.294648 +H 1.686075 5.771662 -0.872036 +H -1.930731 5.461576 -3.116926 +H -3.864223 6.166098 -0.837538 +H -3.533320 7.222754 -2.239483 +H -2.148093 6.747394 -1.234687 +H -3.170041 1.901348 -0.654988 diff --git a/structures_3d/NALREUIWICQLPS-UHFFFAOYSA-N.pdb b/structures_3d/NALREUIWICQLPS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3e050c9dacf4c8d5583621b9edae46ac83e51bdf --- /dev/null +++ b/structures_3d/NALREUIWICQLPS-UHFFFAOYSA-N.pdb @@ -0,0 +1,52 @@ +HETATM 1 C1 UNL 1 -4.683 -0.251 -0.151 1.00 0.00 C +HETATM 2 N1 UNL 1 -3.776 -0.756 0.931 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -2.478 -0.783 0.806 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.587 -1.390 1.835 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.259 -1.391 1.699 1.00 0.00 C +HETATM 6 C5 UNL 1 0.444 -0.797 0.536 1.00 0.00 C +HETATM 7 N2 UNL 1 1.733 -0.855 0.569 1.00 0.00 N +HETATM 8 C6 UNL 1 2.517 -0.321 -0.464 1.00 0.00 C +HETATM 9 C7 UNL 1 2.010 0.288 -1.617 1.00 0.00 C +HETATM 10 C8 UNL 1 2.897 0.791 -2.585 1.00 0.00 C +HETATM 11 C9 UNL 1 4.281 0.663 -2.442 1.00 0.00 C +HETATM 12 C10 UNL 1 4.776 0.109 -1.264 1.00 0.00 C +HETATM 13 C11 UNL 1 3.903 -0.396 -0.298 1.00 0.00 C +HETATM 14 N3 UNL 1 5.145 1.281 -3.348 1.00 0.00 N +HETATM 15 S1 UNL 1 0.270 0.478 -1.926 1.00 0.00 S +HETATM 16 C12 UNL 1 -0.434 -0.212 -0.511 1.00 0.00 C +HETATM 17 C13 UNL 1 -1.770 -0.210 -0.380 1.00 0.00 C +HETATM 18 C14 UNL 1 -4.477 -1.226 2.169 1.00 0.00 C +HETATM 19 CL1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 CL1- +HETATM 20 H1 UNL 1 -4.397 -0.714 -1.099 1.00 0.00 H +HETATM 21 H2 UNL 1 -4.595 0.837 -0.189 1.00 0.00 H +HETATM 22 H3 UNL 1 -5.715 -0.536 0.070 1.00 0.00 H +HETATM 23 H4 UNL 1 -2.005 -1.860 2.720 1.00 0.00 H +HETATM 24 H5 UNL 1 0.384 -1.838 2.454 1.00 0.00 H +HETATM 25 H6 UNL 1 2.505 1.293 -3.467 1.00 0.00 H +HETATM 26 H7 UNL 1 5.847 0.064 -1.085 1.00 0.00 H +HETATM 27 H8 UNL 1 4.311 -0.843 0.606 1.00 0.00 H +HETATM 28 H9 UNL 1 6.093 0.914 -3.343 1.00 0.00 H +HETATM 29 H10 UNL 1 4.778 1.377 -4.290 1.00 0.00 H +HETATM 30 H11 UNL 1 -2.363 0.242 -1.169 1.00 0.00 H +HETATM 31 H12 UNL 1 -5.512 -0.873 2.164 1.00 0.00 H +HETATM 32 H13 UNL 1 -3.978 -0.803 3.045 1.00 0.00 H +HETATM 33 H14 UNL 1 -4.453 -2.319 2.180 1.00 0.00 H +CONECT 1 2 20 21 22 +CONECT 2 3 3 18 +CONECT 3 4 17 +CONECT 4 5 5 23 +CONECT 5 6 24 +CONECT 6 7 7 16 +CONECT 7 8 +CONECT 8 9 9 13 +CONECT 9 10 15 +CONECT 10 11 11 25 +CONECT 11 12 14 +CONECT 12 13 13 26 +CONECT 13 27 +CONECT 14 28 29 +CONECT 15 16 +CONECT 16 17 17 +CONECT 17 30 +CONECT 18 31 32 33 +END diff --git a/structures_3d/NALREUIWICQLPS-UHFFFAOYSA-N.sdf b/structures_3d/NALREUIWICQLPS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..faa45a683df4fff90e2716afbaf1feb9fb50aa6c --- /dev/null +++ b/structures_3d/NALREUIWICQLPS-UHFFFAOYSA-N.sdf @@ -0,0 +1,73 @@ + + RDKit 3D + + 33 34 0 0 0 0 0 0 0 0999 V2000 + -4.6829 -0.2515 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7759 -0.7559 0.9307 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4775 -0.7825 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5873 -1.3898 1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2588 -1.3912 1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4440 -0.7970 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7334 -0.8555 0.5685 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5166 -0.3209 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0102 0.2877 -1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8971 0.7906 -2.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2808 0.6632 -2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7761 0.1095 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9035 -0.3964 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1452 1.2808 -3.3484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2697 0.4785 -1.9256 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4344 -0.2117 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7703 -0.2104 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4772 -1.2261 2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3966 -0.7144 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5952 0.8372 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7151 -0.5362 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0048 -1.8600 2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3839 -1.8385 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5052 1.2930 -3.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8474 0.0641 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3111 -0.8435 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0929 0.9140 -3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7783 1.3769 -4.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3634 0.2422 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5119 -0.8732 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9779 -0.8025 3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4535 -2.3186 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 3 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 11 14 1 0 + 9 15 1 0 + 15 16 1 0 + 16 17 2 0 + 2 18 1 0 + 17 3 1 0 + 16 6 1 0 + 13 8 1 0 + 1 20 1 0 + 1 21 1 0 + 1 22 1 0 + 4 23 1 0 + 5 24 1 0 + 10 25 1 0 + 12 26 1 0 + 13 27 1 0 + 14 28 1 0 + 14 29 1 0 + 17 30 1 0 + 18 31 1 0 + 18 32 1 0 + 18 33 1 0 +M CHG 2 2 1 19 -1 +M END diff --git a/structures_3d/NALREUIWICQLPS-UHFFFAOYSA-N.xyz b/structures_3d/NALREUIWICQLPS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..12ca29606ff258dbbaec18e419da239315bad7e3 --- /dev/null +++ b/structures_3d/NALREUIWICQLPS-UHFFFAOYSA-N.xyz @@ -0,0 +1,35 @@ +33 + +C -4.682928 -0.251460 -0.151216 +N -3.775926 -0.755918 0.930700 +C -2.477549 -0.782522 0.805661 +C -1.587308 -1.389847 1.835397 +C -0.258837 -1.391223 1.699353 +C 0.444012 -0.797011 0.536343 +N 1.733407 -0.855471 0.568526 +C 2.516583 -0.320900 -0.463518 +C 2.010186 0.287746 -1.616697 +C 2.897064 0.790613 -2.585451 +C 4.280768 0.663217 -2.441640 +C 4.776113 0.109464 -1.264285 +C 3.903492 -0.396432 -0.297731 +N 5.145222 1.280791 -3.348383 +S 0.269742 0.478451 -1.925578 +C -0.434417 -0.211670 -0.511259 +C -1.770251 -0.210373 -0.379708 +C -4.477199 -1.226144 2.169485 +Cl -4.990559 0.713629 -2.431906 +H -4.396589 -0.714445 -1.099373 +H -4.595198 0.837180 -0.189329 +H -5.715124 -0.536225 0.069620 +H -2.004832 -1.860018 2.719539 +H 0.383880 -1.838482 2.454347 +H 2.505174 1.292962 -3.467330 +H 5.847394 0.064144 -1.084720 +H 4.311147 -0.843473 0.606092 +H 6.092851 0.914002 -3.343356 +H 4.778310 1.376885 -4.290210 +H -2.363367 0.242208 -1.168912 +H -5.511945 -0.873150 2.163867 +H -3.977915 -0.802537 3.045024 +H -4.453477 -2.318642 2.179709 diff --git a/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-N.pdb b/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f51f19f3155944e16f6ccaf6b0f1bdc9bac2763c --- /dev/null +++ b/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 -0.619 1.602 0.148 1.00 0.00 C +HETATM 2 C2 UNL 1 0.493 0.754 0.771 1.00 0.00 C +HETATM 3 C3 UNL 1 1.339 0.002 -0.260 1.00 0.00 C +HETATM 4 C4 UNL 1 2.503 -0.727 0.409 1.00 0.00 C +HETATM 5 N1 UNL 1 3.281 -1.457 -0.585 1.00 0.00 N +HETATM 6 C5 UNL 1 -1.643 0.843 -0.702 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.387 -0.244 0.072 1.00 0.00 C +HETATM 8 N2 UNL 1 -3.413 -0.849 -0.771 1.00 0.00 N +HETATM 9 H1 UNL 1 -0.163 2.382 -0.475 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.148 2.126 0.955 1.00 0.00 H +HETATM 11 H3 UNL 1 0.067 0.045 1.490 1.00 0.00 H +HETATM 12 H4 UNL 1 1.144 1.422 1.350 1.00 0.00 H +HETATM 13 H5 UNL 1 0.716 -0.725 -0.794 1.00 0.00 H +HETATM 14 H6 UNL 1 1.722 0.711 -1.005 1.00 0.00 H +HETATM 15 H7 UNL 1 3.153 -0.012 0.925 1.00 0.00 H +HETATM 16 H8 UNL 1 2.126 -1.434 1.156 1.00 0.00 H +HETATM 17 H9 UNL 1 4.082 -1.894 -0.133 1.00 0.00 H +HETATM 18 H10 UNL 1 3.661 -0.804 -1.270 1.00 0.00 H +HETATM 19 H11 UNL 1 -1.151 0.411 -1.582 1.00 0.00 H +HETATM 20 H12 UNL 1 -2.368 1.574 -1.086 1.00 0.00 H +HETATM 21 H13 UNL 1 -1.696 -1.027 0.401 1.00 0.00 H +HETATM 22 H14 UNL 1 -2.861 0.183 0.962 1.00 0.00 H +HETATM 23 H15 UNL 1 -2.977 -1.272 -1.589 1.00 0.00 H +HETATM 24 H16 UNL 1 -3.861 -1.610 -0.262 1.00 0.00 H +CONECT 1 2 6 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 17 18 +CONECT 6 7 19 20 +CONECT 7 8 21 22 +CONECT 8 23 24 +END diff --git a/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-N.sdf b/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..974df97e9bf329b7cf169ca3e13c8e4aa3db521d --- /dev/null +++ b/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-N.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 24 23 0 0 0 0 0 0 0 0999 V2000 + -0.6192 1.6024 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4934 0.7537 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3386 0.0025 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5032 -0.7270 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2805 -1.4565 -0.5851 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6434 0.8435 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3865 -0.2444 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4131 -0.8486 -0.7708 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1627 2.3815 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1475 2.1256 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0669 0.0445 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1441 1.4218 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7159 -0.7252 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7221 0.7112 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1531 -0.0116 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1256 -1.4340 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0824 -1.8941 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6611 -0.8042 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1511 0.4115 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3682 1.5737 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6959 -1.0269 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 0.1827 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9768 -1.2723 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8615 -1.6097 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 1 6 1 0 + 6 7 1 0 + 7 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 + 8 24 1 0 +M END diff --git a/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-N.xyz b/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1989d1b71053f8169b25e34514688d308ca9ca79 --- /dev/null +++ b/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -0.619232 1.602374 0.148140 +C 0.493377 0.753687 0.771373 +C 1.338575 0.002453 -0.259931 +C 2.503193 -0.726962 0.409435 +N 3.280529 -1.456510 -0.585100 +C -1.643429 0.843475 -0.702285 +C -2.386542 -0.244379 0.071743 +N -3.413136 -0.848605 -0.770844 +H -0.162738 2.381538 -0.475124 +H -1.147538 2.125583 0.955035 +H 0.066876 0.044509 1.490105 +H 1.144105 1.421827 1.349715 +H 0.715874 -0.725154 -0.793665 +H 1.722112 0.711169 -1.004571 +H 3.153091 -0.011604 0.925239 +H 2.125647 -1.434038 1.155824 +H 4.082356 -1.894140 -0.132881 +H 3.661143 -0.804178 -1.269785 +H -1.151097 0.411476 -1.581815 +H -2.368208 1.573687 -1.085996 +H -1.695852 -1.026893 0.401160 +H -2.860810 0.182734 0.961569 +H -2.976800 -1.272335 -1.589180 +H -3.861494 -1.609714 -0.262468 diff --git a/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-P.pdb b/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-P.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ae62da8a9c94e52afdb130ac5f6b760a53903e6 --- /dev/null +++ b/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-P.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 -0.691 -0.991 0.497 1.00 0.00 C +HETATM 2 C2 UNL 1 0.722 -1.072 -0.097 1.00 0.00 C +HETATM 3 C3 UNL 1 1.630 0.110 0.264 1.00 0.00 C +HETATM 4 C4 UNL 1 3.059 -0.138 -0.224 1.00 0.00 C +HETATM 5 N1 UNL 1 3.943 0.971 0.206 1.00 0.00 N1+ +HETATM 6 C5 UNL 1 -1.632 -0.025 -0.232 1.00 0.00 C +HETATM 7 C6 UNL 1 -3.055 -0.138 0.318 1.00 0.00 C +HETATM 8 N2 UNL 1 -3.969 0.738 -0.452 1.00 0.00 N1+ +HETATM 9 H1 UNL 1 -0.635 -0.728 1.560 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.127 -1.997 0.448 1.00 0.00 H +HETATM 11 H3 UNL 1 1.188 -1.991 0.282 1.00 0.00 H +HETATM 12 H4 UNL 1 0.663 -1.179 -1.187 1.00 0.00 H +HETATM 13 H5 UNL 1 1.238 1.032 -0.180 1.00 0.00 H +HETATM 14 H6 UNL 1 1.633 0.249 1.352 1.00 0.00 H +HETATM 15 H7 UNL 1 3.479 -1.055 0.200 1.00 0.00 H +HETATM 16 H8 UNL 1 3.111 -0.183 -1.316 1.00 0.00 H +HETATM 17 H9 UNL 1 4.910 0.810 -0.114 1.00 0.00 H +HETATM 18 H10 UNL 1 3.655 1.881 -0.176 1.00 0.00 H +HETATM 19 H11 UNL 1 3.989 1.058 1.231 1.00 0.00 H +HETATM 20 H12 UNL 1 -1.633 -0.256 -1.305 1.00 0.00 H +HETATM 21 H13 UNL 1 -1.269 1.004 -0.123 1.00 0.00 H +HETATM 22 H14 UNL 1 -3.111 0.182 1.363 1.00 0.00 H +HETATM 23 H15 UNL 1 -3.446 -1.156 0.225 1.00 0.00 H +HETATM 24 H16 UNL 1 -3.709 1.731 -0.396 1.00 0.00 H +HETATM 25 H17 UNL 1 -4.932 0.664 -0.092 1.00 0.00 H +HETATM 26 H18 UNL 1 -4.012 0.478 -1.447 1.00 0.00 H +CONECT 1 2 6 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 17 18 19 +CONECT 6 7 20 21 +CONECT 7 8 22 23 +CONECT 8 24 25 26 +END diff --git a/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-P.sdf b/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-P.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a10048ad3cc72e3c040e6e33e213425de1342d88 --- /dev/null +++ b/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-P.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 25 0 0 0 0 0 0 0 0999 V2000 + -0.6907 -0.9913 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7219 -1.0719 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6304 0.1099 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0588 -0.1384 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9431 0.9705 0.2059 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6317 -0.0246 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0546 -0.1382 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9690 0.7379 -0.4521 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6345 -0.7276 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1271 -1.9974 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1876 -1.9908 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6634 -1.1788 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2383 1.0323 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6331 0.2493 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4792 -1.0553 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1109 -0.1827 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9098 0.8097 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6546 1.8807 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9890 1.0583 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6330 -0.2555 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2692 1.0040 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1109 0.1820 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4457 -1.1559 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7094 1.7315 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9321 0.6644 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0123 0.4781 -1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 1 6 1 0 + 6 7 1 0 + 7 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 8 26 1 0 +M CHG 2 5 1 8 1 +M END diff --git a/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-P.xyz b/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-P.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e6f7ba6a13614f9d58dd5456db4abc62d9276b4f --- /dev/null +++ b/structures_3d/NAQMVNRVTILPCV-UHFFFAOYSA-P.xyz @@ -0,0 +1,28 @@ +26 + +C -0.690677 -0.991346 0.497437 +C 0.721947 -1.071857 -0.097281 +C 1.630353 0.109910 0.264258 +C 3.058845 -0.138404 -0.223903 +N 3.943063 0.970548 0.205927 +C -1.631651 -0.024642 -0.232312 +C -3.054649 -0.138204 0.317896 +N -3.968955 0.737874 -0.452106 +H -0.634537 -0.727638 1.560428 +H -1.127116 -1.997422 0.448185 +H 1.187567 -1.990834 0.281894 +H 0.663433 -1.178845 -1.187131 +H 1.238317 1.032302 -0.179664 +H 1.633094 0.249319 1.352221 +H 3.479176 -1.055279 0.200088 +H 3.110912 -0.182722 -1.315819 +H 4.909811 0.809656 -0.114437 +H 3.654646 1.880703 -0.176457 +H 3.988955 1.058278 1.230662 +H -1.633025 -0.255538 -1.304593 +H -1.269179 1.004038 -0.122790 +H -3.110877 0.181995 1.362533 +H -3.445675 -1.155879 0.225452 +H -3.709379 1.731482 -0.395985 +H -4.932147 0.664431 -0.091567 +H -4.012254 0.478077 -1.447354 diff --git a/structures_3d/NAXPHWZXEXNDIW-JTQLQIEISA-N.pdb b/structures_3d/NAXPHWZXEXNDIW-JTQLQIEISA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b27ece1150264344d10fc7500f68febdf852652a --- /dev/null +++ b/structures_3d/NAXPHWZXEXNDIW-JTQLQIEISA-N.pdb @@ -0,0 +1,55 @@ +HETATM 1 C1 UNL 1 -4.152 -1.964 -1.242 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.205 -1.568 0.096 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.604 -0.374 0.493 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.946 0.438 -0.442 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.910 0.037 -1.785 1.00 0.00 C +HETATM 6 C6 UNL 1 -3.507 -1.161 -2.182 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.295 1.734 -0.006 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.071 1.541 0.911 1.00 0.00 C +HETATM 9 C9 UNL 1 0.206 1.181 0.103 1.00 0.00 C +HETATM 10 O1 UNL 1 1.220 1.892 0.114 1.00 0.00 O +HETATM 11 N1 UNL 1 0.179 -0.013 -0.578 1.00 0.00 N +HETATM 12 C10 UNL 1 1.288 -0.463 -1.414 1.00 0.00 C +HETATM 13 C11 UNL 1 2.394 -1.186 -0.635 1.00 0.00 C +HETATM 14 O2 UNL 1 2.966 -2.177 -1.077 1.00 0.00 O +HETATM 15 N2 UNL 1 2.776 -0.561 0.535 1.00 0.00 N +HETATM 16 C12 UNL 1 3.943 -1.016 1.270 1.00 0.00 C +HETATM 17 C13 UNL 1 5.212 -0.345 0.772 1.00 0.00 C +HETATM 18 O3 UNL 1 5.301 0.579 -0.021 1.00 0.00 O +HETATM 19 O4 UNL 1 6.320 -0.847 1.356 1.00 0.00 O +HETATM 20 N3 UNL 1 -0.815 2.801 1.664 1.00 0.00 N +HETATM 21 H1 UNL 1 -4.624 -2.892 -1.555 1.00 0.00 H +HETATM 22 H2 UNL 1 -4.725 -2.183 0.829 1.00 0.00 H +HETATM 23 H3 UNL 1 -3.669 -0.076 1.538 1.00 0.00 H +HETATM 24 H4 UNL 1 -2.419 0.660 -2.537 1.00 0.00 H +HETATM 25 H5 UNL 1 -3.479 -1.469 -3.226 1.00 0.00 H +HETATM 26 H6 UNL 1 -2.011 2.327 -0.890 1.00 0.00 H +HETATM 27 H7 UNL 1 -3.076 2.322 0.511 1.00 0.00 H +HETATM 28 H8 UNL 1 -1.239 0.745 1.650 1.00 0.00 H +HETATM 29 H9 UNL 1 -0.586 -0.665 -0.417 1.00 0.00 H +HETATM 30 H10 UNL 1 1.733 0.399 -1.930 1.00 0.00 H +HETATM 31 H11 UNL 1 0.877 -1.150 -2.157 1.00 0.00 H +HETATM 32 H12 UNL 1 2.550 0.433 0.589 1.00 0.00 H +HETATM 33 H13 UNL 1 3.791 -0.750 2.320 1.00 0.00 H +HETATM 34 H14 UNL 1 4.043 -2.100 1.168 1.00 0.00 H +HETATM 35 H15 UNL 1 7.044 -0.328 0.962 1.00 0.00 H +HETATM 36 H16 UNL 1 0.054 2.677 2.192 1.00 0.00 H +HETATM 37 H17 UNL 1 -0.565 3.522 0.982 1.00 0.00 H +CONECT 1 2 2 6 21 +CONECT 2 3 22 +CONECT 3 4 4 23 +CONECT 4 5 7 +CONECT 5 6 6 24 +CONECT 6 25 +CONECT 7 8 26 27 +CONECT 8 9 20 28 +CONECT 9 10 10 11 +CONECT 11 12 29 +CONECT 12 13 30 31 +CONECT 13 14 14 15 +CONECT 15 16 32 +CONECT 16 17 33 34 +CONECT 17 18 18 19 +CONECT 19 35 +CONECT 20 36 37 +END diff --git a/structures_3d/NAXPHWZXEXNDIW-JTQLQIEISA-N.sdf b/structures_3d/NAXPHWZXEXNDIW-JTQLQIEISA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d81d08db77d9d278edafac41bde3a80febd4dac5 --- /dev/null +++ b/structures_3d/NAXPHWZXEXNDIW-JTQLQIEISA-N.sdf @@ -0,0 +1,79 @@ + + RDKit 3D + + 37 37 0 0 0 0 0 0 0 0999 V2000 + -4.1522 -1.9638 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2052 -1.5682 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6044 -0.3735 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9459 0.4381 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9098 0.0368 -1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5067 -1.1612 -2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2954 1.7341 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0711 1.5406 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2064 1.1814 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2201 1.8918 0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1787 -0.0129 -0.5779 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2881 -0.4631 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3944 -1.1857 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9657 -2.1770 -1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7762 -0.5610 0.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9428 -1.0164 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2124 -0.3455 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3006 0.5791 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3203 -0.8469 1.3558 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8148 2.8009 1.6638 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6242 -2.8922 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7248 -2.1827 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6687 -0.0755 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4192 0.6597 -2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4790 -1.4689 -3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0107 2.3270 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0756 2.3220 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2389 0.7448 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5856 -0.6649 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7330 0.3989 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8768 -1.1503 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5496 0.4326 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7914 -0.7501 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0430 -2.0998 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0440 -0.3276 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0536 2.6773 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5649 3.5222 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 20 1 0 + 6 1 1 0 + 1 21 1 0 + 2 22 1 0 + 3 23 1 0 + 5 24 1 0 + 6 25 1 0 + 7 26 1 0 + 7 27 1 0 + 8 28 1 0 + 11 29 1 0 + 12 30 1 0 + 12 31 1 0 + 15 32 1 0 + 16 33 1 0 + 16 34 1 0 + 19 35 1 0 + 20 36 1 0 + 20 37 1 0 +M END diff --git a/structures_3d/NAXPHWZXEXNDIW-JTQLQIEISA-N.xyz b/structures_3d/NAXPHWZXEXNDIW-JTQLQIEISA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b08b304f1352a5429466321627c9af45c88b7feb --- /dev/null +++ b/structures_3d/NAXPHWZXEXNDIW-JTQLQIEISA-N.xyz @@ -0,0 +1,39 @@ +37 + +C -4.152242 -1.963833 -1.242022 +C -4.205177 -1.568191 0.095770 +C -3.604427 -0.373530 0.492844 +C -2.945874 0.438103 -0.441879 +C -2.909769 0.036751 -1.785182 +C -3.506705 -1.161169 -2.181885 +C -2.295423 1.734114 -0.006345 +C -1.071113 1.540636 0.910507 +C 0.206432 1.181442 0.103342 +O 1.220057 1.891803 0.113719 +N 0.178673 -0.012932 -0.577914 +C 1.288081 -0.463076 -1.414083 +C 2.394423 -1.185672 -0.634824 +O 2.965738 -2.176960 -1.076845 +N 2.776175 -0.560967 0.534988 +C 3.942758 -1.016403 1.270031 +C 5.212419 -0.345480 0.771968 +O 5.300613 0.579081 -0.020976 +O 6.320273 -0.846919 1.355831 +N -0.814795 2.800897 1.663783 +H -4.624197 -2.892220 -1.554995 +H -4.724800 -2.182656 0.829188 +H -3.668682 -0.075528 1.538284 +H -2.419156 0.659669 -2.536702 +H -3.479003 -1.468908 -3.225914 +H -2.010680 2.326959 -0.889604 +H -3.075617 2.321974 0.510569 +H -1.238887 0.744800 1.649568 +H -0.585643 -0.664850 -0.417022 +H 1.732990 0.398933 -1.930012 +H 0.876823 -1.150340 -2.157259 +H 2.549621 0.432572 0.588660 +H 3.791365 -0.750112 2.320224 +H 4.043045 -2.099850 1.168285 +H 7.044011 -0.327591 0.962360 +H 0.053621 2.677259 2.191548 +H -0.564927 3.522193 0.981599 diff --git a/structures_3d/NCCSSGKUIKYAJD-UHFFFAOYSA-N.pdb b/structures_3d/NCCSSGKUIKYAJD-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c4af9b7fa3a17116c4824eb3f1e0d4a72ab6f53 --- /dev/null +++ b/structures_3d/NCCSSGKUIKYAJD-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 RB1 UNL 1 0.000 0.000 0.000 1.00 0.00 RB1+ +END diff --git a/structures_3d/NCCSSGKUIKYAJD-UHFFFAOYSA-N.sdf b/structures_3d/NCCSSGKUIKYAJD-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..efa0457a3da92833be0bd66896f16f720d0b90bf --- /dev/null +++ b/structures_3d/NCCSSGKUIKYAJD-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Rb 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/NCCSSGKUIKYAJD-UHFFFAOYSA-N.xyz b/structures_3d/NCCSSGKUIKYAJD-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..42d9d2ce3a8e5ec2754d2079ad5a9d2331a6e113 --- /dev/null +++ b/structures_3d/NCCSSGKUIKYAJD-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Rb 0.000000 0.000000 0.000000 diff --git a/structures_3d/NCMHKCKGHRPLCM-UHFFFAOYSA-N.pdb b/structures_3d/NCMHKCKGHRPLCM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6b49920538c302dcb0ab353f1995afc69c46cc4a --- /dev/null +++ b/structures_3d/NCMHKCKGHRPLCM-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 CS1 UNL 1 0.000 0.000 0.000 1.00 0.00 CS1+ +END diff --git a/structures_3d/NCMHKCKGHRPLCM-UHFFFAOYSA-N.sdf b/structures_3d/NCMHKCKGHRPLCM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..663d4c63df25480a15e78bdae76da8a15c69c9ae --- /dev/null +++ b/structures_3d/NCMHKCKGHRPLCM-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Cs 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/NCMHKCKGHRPLCM-UHFFFAOYSA-N.xyz b/structures_3d/NCMHKCKGHRPLCM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5d8cf41370e9927c09f86e553aa16b62c52c2b9a --- /dev/null +++ b/structures_3d/NCMHKCKGHRPLCM-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Cs 0.000000 0.000000 0.000000 diff --git a/structures_3d/NDJXDRSTVNRJFS-UHFFFAOYSA-N.pdb b/structures_3d/NDJXDRSTVNRJFS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..abcedf951a153b59d9e13d867fac263662a7f852 --- /dev/null +++ b/structures_3d/NDJXDRSTVNRJFS-UHFFFAOYSA-N.pdb @@ -0,0 +1,65 @@ +HETATM 1 C1 UNL 1 1.354 0.080 -1.243 1.00 0.00 C +HETATM 2 C2 UNL 1 2.741 0.044 -1.391 1.00 0.00 C +HETATM 3 N1 UNL 1 3.482 -0.877 -0.736 1.00 0.00 N1+ +HETATM 4 C3 UNL 1 2.886 -1.780 0.074 1.00 0.00 C +HETATM 5 C4 UNL 1 1.503 -1.776 0.252 1.00 0.00 C +HETATM 6 C5 UNL 1 0.703 -0.838 -0.411 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.763 -0.817 -0.244 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.623 -0.833 -1.348 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.006 -0.812 -1.172 1.00 0.00 C +HETATM 10 N2 UNL 1 -3.543 -0.768 0.068 1.00 0.00 N1+ +HETATM 11 C9 UNL 1 -2.744 -0.752 1.157 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.355 -0.776 1.023 1.00 0.00 C +HETATM 13 C11 UNL 1 -5.021 -0.773 0.235 1.00 0.00 C +HETATM 14 C12 UNL 1 -5.563 0.616 0.558 1.00 0.00 C +HETATM 15 C13 UNL 1 -5.729 1.512 -0.668 1.00 0.00 C +HETATM 16 N3 UNL 1 -4.435 1.892 -1.228 1.00 0.00 N +HETATM 17 C14 UNL 1 4.955 -0.921 -0.936 1.00 0.00 C +HETATM 18 C15 UNL 1 5.709 -0.300 0.236 1.00 0.00 C +HETATM 19 C16 UNL 1 5.779 1.225 0.182 1.00 0.00 C +HETATM 20 N4 UNL 1 4.467 1.826 0.400 1.00 0.00 N +HETATM 21 H1 UNL 1 0.795 0.849 -1.774 1.00 0.00 H +HETATM 22 H2 UNL 1 3.267 0.759 -2.019 1.00 0.00 H +HETATM 23 H3 UNL 1 3.525 -2.505 0.572 1.00 0.00 H +HETATM 24 H4 UNL 1 1.059 -2.526 0.904 1.00 0.00 H +HETATM 25 H5 UNL 1 -1.230 -0.870 -2.363 1.00 0.00 H +HETATM 26 H6 UNL 1 -3.690 -0.814 -2.017 1.00 0.00 H +HETATM 27 H7 UNL 1 -3.225 -0.717 2.131 1.00 0.00 H +HETATM 28 H8 UNL 1 -0.744 -0.748 1.924 1.00 0.00 H +HETATM 29 H9 UNL 1 -5.230 -1.465 1.060 1.00 0.00 H +HETATM 30 H10 UNL 1 -5.477 -1.197 -0.667 1.00 0.00 H +HETATM 31 H11 UNL 1 -6.557 0.490 1.005 1.00 0.00 H +HETATM 32 H12 UNL 1 -4.943 1.115 1.313 1.00 0.00 H +HETATM 33 H13 UNL 1 -6.280 2.418 -0.392 1.00 0.00 H +HETATM 34 H14 UNL 1 -6.317 0.994 -1.433 1.00 0.00 H +HETATM 35 H15 UNL 1 -4.021 2.612 -0.626 1.00 0.00 H +HETATM 36 H16 UNL 1 -4.614 2.407 -2.100 1.00 0.00 H +HETATM 37 H17 UNL 1 5.215 -1.982 -1.036 1.00 0.00 H +HETATM 38 H18 UNL 1 5.197 -0.437 -1.889 1.00 0.00 H +HETATM 39 H19 UNL 1 5.287 -0.627 1.194 1.00 0.00 H +HETATM 40 H20 UNL 1 6.740 -0.674 0.206 1.00 0.00 H +HETATM 41 H21 UNL 1 6.473 1.591 0.947 1.00 0.00 H +HETATM 42 H22 UNL 1 6.167 1.547 -0.790 1.00 0.00 H +HETATM 43 H23 UNL 1 4.247 1.770 1.401 1.00 0.00 H +HETATM 44 H24 UNL 1 4.559 2.839 0.248 1.00 0.00 H +CONECT 1 2 6 6 21 +CONECT 2 3 3 22 +CONECT 3 4 17 +CONECT 4 5 5 23 +CONECT 5 6 24 +CONECT 6 7 +CONECT 7 8 8 12 +CONECT 8 9 25 +CONECT 9 10 10 26 +CONECT 10 11 13 +CONECT 11 12 12 27 +CONECT 12 28 +CONECT 13 14 29 30 +CONECT 14 15 31 32 +CONECT 15 16 33 34 +CONECT 16 35 36 +CONECT 17 18 37 38 +CONECT 18 19 39 40 +CONECT 19 20 41 42 +CONECT 20 43 44 +END diff --git a/structures_3d/NDJXDRSTVNRJFS-UHFFFAOYSA-N.sdf b/structures_3d/NDJXDRSTVNRJFS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e066787adaa8defeda3f55cd653d98890f2615dc --- /dev/null +++ b/structures_3d/NDJXDRSTVNRJFS-UHFFFAOYSA-N.sdf @@ -0,0 +1,95 @@ + + RDKit 3D + + 44 45 0 0 0 0 0 0 0 0999 V2000 + 1.3544 0.0800 -1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7409 0.0442 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4818 -0.8771 -0.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8865 -1.7804 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5027 -1.7756 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7031 -0.8377 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7632 -0.8169 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6226 -0.8334 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0061 -0.8115 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5432 -0.7679 0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7438 -0.7517 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3553 -0.7763 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0212 -0.7732 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5633 0.6164 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7288 1.5123 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4354 1.8923 -1.2284 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9552 -0.9213 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7088 -0.2998 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7791 1.2248 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4668 1.8261 0.4003 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7954 0.8492 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2666 0.7586 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5253 -2.5047 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0588 -2.5264 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2302 -0.8697 -2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6896 -0.8142 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2245 -0.7168 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7442 -0.7483 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2298 -1.4649 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4769 -1.1971 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5575 0.4902 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9432 1.1151 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2801 2.4181 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3166 0.9936 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0209 2.6116 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6137 2.4068 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2149 -1.9823 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1967 -0.4372 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2867 -0.6273 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7399 -0.6739 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4729 1.5911 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1675 1.5466 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2474 1.7699 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5587 2.8387 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 10 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 3 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 6 1 2 0 + 12 7 1 0 + 1 21 1 0 + 2 22 1 0 + 4 23 1 0 + 5 24 1 0 + 8 25 1 0 + 9 26 1 0 + 11 27 1 0 + 12 28 1 0 + 13 29 1 0 + 13 30 1 0 + 14 31 1 0 + 14 32 1 0 + 15 33 1 0 + 15 34 1 0 + 16 35 1 0 + 16 36 1 0 + 17 37 1 0 + 17 38 1 0 + 18 39 1 0 + 18 40 1 0 + 19 41 1 0 + 19 42 1 0 + 20 43 1 0 + 20 44 1 0 +M CHG 2 3 1 10 1 +M END diff --git a/structures_3d/NDJXDRSTVNRJFS-UHFFFAOYSA-N.xyz b/structures_3d/NDJXDRSTVNRJFS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1ba811dbbf555639f42487da2b1948cbf0750718 --- /dev/null +++ b/structures_3d/NDJXDRSTVNRJFS-UHFFFAOYSA-N.xyz @@ -0,0 +1,46 @@ +44 + +C 1.354438 0.079963 -1.242763 +C 2.740915 0.044174 -1.391408 +N 3.481811 -0.877065 -0.736040 +C 2.886486 -1.780424 0.073864 +C 1.502666 -1.775572 0.251723 +C 0.703082 -0.837750 -0.411325 +C -0.763191 -0.816919 -0.244006 +C -1.622598 -0.833389 -1.348113 +C -3.006062 -0.811515 -1.171761 +N -3.543188 -0.767923 0.067814 +C -2.743807 -0.751686 1.157374 +C -1.355272 -0.776342 1.023326 +C -5.021250 -0.773154 0.234854 +C -5.563319 0.616447 0.558273 +C -5.728792 1.512255 -0.667525 +N -4.435447 1.892310 -1.228408 +C 4.955223 -0.921296 -0.936231 +C 5.708840 -0.299803 0.236473 +C 5.779095 1.224820 0.182385 +N 4.466759 1.826055 0.400264 +H 0.795431 0.849199 -1.773815 +H 3.266639 0.758602 -2.019309 +H 3.525288 -2.504691 0.572276 +H 1.058791 -2.526350 0.904010 +H -1.230203 -0.869650 -2.363351 +H -3.689588 -0.814248 -2.016655 +H -3.224509 -0.716803 2.131391 +H -0.744215 -0.748265 1.924408 +H -5.229804 -1.464870 1.060255 +H -5.476880 -1.197137 -0.666623 +H -6.557466 0.490205 1.005245 +H -4.943248 1.115136 1.312624 +H -6.280112 2.418134 -0.392305 +H -6.316616 0.993602 -1.432825 +H -4.020902 2.611610 -0.625587 +H -4.613657 2.406809 -2.100420 +H 5.214897 -1.982350 -1.036260 +H 5.196657 -0.437208 -1.888808 +H 5.286697 -0.627341 1.193935 +H 6.739935 -0.673883 0.205515 +H 6.472899 1.591145 0.947067 +H 6.167475 1.546607 -0.790164 +H 4.247443 1.769907 1.400870 +H 4.558659 2.838654 0.248234 diff --git a/structures_3d/NDVWOBYBJYUSMF-RNFRBKRXSA-N.pdb b/structures_3d/NDVWOBYBJYUSMF-RNFRBKRXSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..42af04dfc32e7ce12a969f0b807731d69a3fd9d4 --- /dev/null +++ b/structures_3d/NDVWOBYBJYUSMF-RNFRBKRXSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 2.351 -0.205 -0.525 1.00 0.00 C +HETATM 2 C2 UNL 1 0.945 -0.356 0.060 1.00 0.00 C +HETATM 3 C3 UNL 1 0.038 -1.109 -0.923 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.388 -1.242 -0.393 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.981 0.116 -0.033 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.091 0.870 0.948 1.00 0.00 C +HETATM 7 C7 UNL 1 0.340 1.010 0.427 1.00 0.00 C +HETATM 8 O1 UNL 1 1.139 1.624 1.435 1.00 0.00 O +HETATM 9 H1 UNL 1 3.029 0.270 0.192 1.00 0.00 H +HETATM 10 H2 UNL 1 2.339 0.405 -1.435 1.00 0.00 H +HETATM 11 H3 UNL 1 2.772 -1.184 -0.779 1.00 0.00 H +HETATM 12 H4 UNL 1 1.042 -0.953 0.977 1.00 0.00 H +HETATM 13 H5 UNL 1 0.016 -0.585 -1.887 1.00 0.00 H +HETATM 14 H6 UNL 1 0.444 -2.109 -1.116 1.00 0.00 H +HETATM 15 H7 UNL 1 -2.017 -1.730 -1.146 1.00 0.00 H +HETATM 16 H8 UNL 1 -1.389 -1.888 0.493 1.00 0.00 H +HETATM 17 H9 UNL 1 -2.978 -0.020 0.402 1.00 0.00 H +HETATM 18 H10 UNL 1 -2.109 0.713 -0.944 1.00 0.00 H +HETATM 19 H11 UNL 1 -1.512 1.863 1.147 1.00 0.00 H +HETATM 20 H12 UNL 1 -1.082 0.353 1.916 1.00 0.00 H +HETATM 21 H13 UNL 1 0.349 1.668 -0.451 1.00 0.00 H +HETATM 22 H14 UNL 1 0.742 2.489 1.636 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 7 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 19 20 +CONECT 7 8 21 +CONECT 8 22 +END diff --git a/structures_3d/NDVWOBYBJYUSMF-RNFRBKRXSA-N.sdf b/structures_3d/NDVWOBYBJYUSMF-RNFRBKRXSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..35da1fde1def9cffdceef437ef767b04f391bbf5 --- /dev/null +++ b/structures_3d/NDVWOBYBJYUSMF-RNFRBKRXSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 2.3514 -0.2048 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9446 -0.3561 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0376 -1.1093 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3879 -1.2416 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9812 0.1162 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0913 0.8696 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3400 1.0099 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1386 1.6243 1.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0289 0.2698 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3393 0.4048 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7720 -1.1835 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0421 -0.9525 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0161 -0.5846 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4444 -2.1093 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0167 -1.7302 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3890 -1.8882 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9776 -0.0202 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1088 0.7135 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5122 1.8625 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0820 0.3527 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3494 1.6678 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7425 2.4893 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 2 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 8 22 1 0 +M END diff --git a/structures_3d/NDVWOBYBJYUSMF-RNFRBKRXSA-N.xyz b/structures_3d/NDVWOBYBJYUSMF-RNFRBKRXSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a367870455c56c463cf3a5f7ca5a58e6d03ba462 --- /dev/null +++ b/structures_3d/NDVWOBYBJYUSMF-RNFRBKRXSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C 2.351388 -0.204818 -0.525056 +C 0.944564 -0.356075 0.059592 +C 0.037614 -1.109344 -0.923393 +C -1.387854 -1.241559 -0.393324 +C -1.981207 0.116203 -0.032893 +C -1.091288 0.869596 0.947770 +C 0.339962 1.009892 0.426912 +O 1.138583 1.624265 1.435098 +H 3.028891 0.269751 0.192098 +H 2.339308 0.404834 -1.434902 +H 2.772014 -1.183550 -0.779457 +H 1.042081 -0.952513 0.977289 +H 0.016138 -0.584562 -1.887213 +H 0.444366 -2.109282 -1.116148 +H -2.016706 -1.730242 -1.146049 +H -1.389045 -1.888151 0.492825 +H -2.977602 -0.020241 0.402170 +H -2.108803 0.713471 -0.944044 +H -1.512229 1.862538 1.147207 +H -1.082010 0.352726 1.916355 +H 0.349355 1.667789 -0.451016 +H 0.742478 2.489273 1.636179 diff --git a/structures_3d/NDVWOBYBJYUSMF-RQJHMYQMSA-N.pdb b/structures_3d/NDVWOBYBJYUSMF-RQJHMYQMSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..42af04dfc32e7ce12a969f0b807731d69a3fd9d4 --- /dev/null +++ b/structures_3d/NDVWOBYBJYUSMF-RQJHMYQMSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 2.351 -0.205 -0.525 1.00 0.00 C +HETATM 2 C2 UNL 1 0.945 -0.356 0.060 1.00 0.00 C +HETATM 3 C3 UNL 1 0.038 -1.109 -0.923 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.388 -1.242 -0.393 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.981 0.116 -0.033 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.091 0.870 0.948 1.00 0.00 C +HETATM 7 C7 UNL 1 0.340 1.010 0.427 1.00 0.00 C +HETATM 8 O1 UNL 1 1.139 1.624 1.435 1.00 0.00 O +HETATM 9 H1 UNL 1 3.029 0.270 0.192 1.00 0.00 H +HETATM 10 H2 UNL 1 2.339 0.405 -1.435 1.00 0.00 H +HETATM 11 H3 UNL 1 2.772 -1.184 -0.779 1.00 0.00 H +HETATM 12 H4 UNL 1 1.042 -0.953 0.977 1.00 0.00 H +HETATM 13 H5 UNL 1 0.016 -0.585 -1.887 1.00 0.00 H +HETATM 14 H6 UNL 1 0.444 -2.109 -1.116 1.00 0.00 H +HETATM 15 H7 UNL 1 -2.017 -1.730 -1.146 1.00 0.00 H +HETATM 16 H8 UNL 1 -1.389 -1.888 0.493 1.00 0.00 H +HETATM 17 H9 UNL 1 -2.978 -0.020 0.402 1.00 0.00 H +HETATM 18 H10 UNL 1 -2.109 0.713 -0.944 1.00 0.00 H +HETATM 19 H11 UNL 1 -1.512 1.863 1.147 1.00 0.00 H +HETATM 20 H12 UNL 1 -1.082 0.353 1.916 1.00 0.00 H +HETATM 21 H13 UNL 1 0.349 1.668 -0.451 1.00 0.00 H +HETATM 22 H14 UNL 1 0.742 2.489 1.636 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 7 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 19 20 +CONECT 7 8 21 +CONECT 8 22 +END diff --git a/structures_3d/NDVWOBYBJYUSMF-RQJHMYQMSA-N.sdf b/structures_3d/NDVWOBYBJYUSMF-RQJHMYQMSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..35da1fde1def9cffdceef437ef767b04f391bbf5 --- /dev/null +++ b/structures_3d/NDVWOBYBJYUSMF-RQJHMYQMSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 2.3514 -0.2048 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9446 -0.3561 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0376 -1.1093 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3879 -1.2416 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9812 0.1162 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0913 0.8696 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3400 1.0099 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1386 1.6243 1.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0289 0.2698 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3393 0.4048 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7720 -1.1835 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0421 -0.9525 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0161 -0.5846 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4444 -2.1093 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0167 -1.7302 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3890 -1.8882 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9776 -0.0202 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1088 0.7135 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5122 1.8625 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0820 0.3527 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3494 1.6678 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7425 2.4893 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 2 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 8 22 1 0 +M END diff --git a/structures_3d/NDVWOBYBJYUSMF-RQJHMYQMSA-N.xyz b/structures_3d/NDVWOBYBJYUSMF-RQJHMYQMSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a367870455c56c463cf3a5f7ca5a58e6d03ba462 --- /dev/null +++ b/structures_3d/NDVWOBYBJYUSMF-RQJHMYQMSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C 2.351388 -0.204818 -0.525056 +C 0.944564 -0.356075 0.059592 +C 0.037614 -1.109344 -0.923393 +C -1.387854 -1.241559 -0.393324 +C -1.981207 0.116203 -0.032893 +C -1.091288 0.869596 0.947770 +C 0.339962 1.009892 0.426912 +O 1.138583 1.624265 1.435098 +H 3.028891 0.269751 0.192098 +H 2.339308 0.404834 -1.434902 +H 2.772014 -1.183550 -0.779457 +H 1.042081 -0.952513 0.977289 +H 0.016138 -0.584562 -1.887213 +H 0.444366 -2.109282 -1.116148 +H -2.016706 -1.730242 -1.146049 +H -1.389045 -1.888151 0.492825 +H -2.977602 -0.020241 0.402170 +H -2.108803 0.713471 -0.944044 +H -1.512229 1.862538 1.147207 +H -1.082010 0.352726 1.916355 +H 0.349355 1.667789 -0.451016 +H 0.742478 2.489273 1.636179 diff --git a/structures_3d/NEZJDVYDSZTRFS-RMPHRYRLSA-N.pdb b/structures_3d/NEZJDVYDSZTRFS-RMPHRYRLSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0ba6f1bb460b376b6959602f86db0016528106d2 --- /dev/null +++ b/structures_3d/NEZJDVYDSZTRFS-RMPHRYRLSA-N.pdb @@ -0,0 +1,52 @@ +HETATM 1 C1 UNL 1 4.685 1.135 0.250 1.00 0.00 C +HETATM 2 C2 UNL 1 3.566 1.573 -0.456 1.00 0.00 C +HETATM 3 C3 UNL 1 2.338 0.922 -0.304 1.00 0.00 C +HETATM 4 C4 UNL 1 2.225 -0.173 0.553 1.00 0.00 C +HETATM 5 C5 UNL 1 3.350 -0.599 1.266 1.00 0.00 C +HETATM 6 C6 UNL 1 4.577 0.049 1.115 1.00 0.00 C +HETATM 7 O1 UNL 1 1.091 -0.898 0.791 1.00 0.00 O +HETATM 8 C7 UNL 1 -0.041 -0.679 -0.069 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.974 -1.893 0.142 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.278 -1.714 -0.641 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.906 -0.353 -0.339 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.863 0.762 -0.579 1.00 0.00 C +HETATM 13 O2 UNL 1 -0.707 0.545 0.252 1.00 0.00 O +HETATM 14 C12 UNL 1 -2.410 2.167 -0.278 1.00 0.00 C +HETATM 15 O3 UNL 1 -3.021 2.227 1.013 1.00 0.00 O +HETATM 16 O4 UNL 1 -3.370 -0.379 1.017 1.00 0.00 O +HETATM 17 O5 UNL 1 -2.007 -1.835 -2.047 1.00 0.00 O +HETATM 18 O6 UNL 1 -0.337 -3.108 -0.307 1.00 0.00 O +HETATM 19 H1 UNL 1 5.638 1.644 0.132 1.00 0.00 H +HETATM 20 H2 UNL 1 3.647 2.428 -1.123 1.00 0.00 H +HETATM 21 H3 UNL 1 1.486 1.307 -0.854 1.00 0.00 H +HETATM 22 H4 UNL 1 3.270 -1.442 1.947 1.00 0.00 H +HETATM 23 H5 UNL 1 5.444 -0.292 1.674 1.00 0.00 H +HETATM 24 H6 UNL 1 0.301 -0.670 -1.113 1.00 0.00 H +HETATM 25 H7 UNL 1 -1.194 -2.012 1.210 1.00 0.00 H +HETATM 26 H8 UNL 1 -2.970 -2.524 -0.381 1.00 0.00 H +HETATM 27 H9 UNL 1 -3.772 -0.183 -0.988 1.00 0.00 H +HETATM 28 H10 UNL 1 -1.532 0.757 -1.625 1.00 0.00 H +HETATM 29 H11 UNL 1 -3.166 2.449 -1.017 1.00 0.00 H +HETATM 30 H12 UNL 1 -1.596 2.899 -0.298 1.00 0.00 H +HETATM 31 H13 UNL 1 -3.107 3.171 1.238 1.00 0.00 H +HETATM 32 H14 UNL 1 -3.359 0.553 1.334 1.00 0.00 H +HETATM 33 H15 UNL 1 -1.511 -2.677 -2.126 1.00 0.00 H +HETATM 34 H16 UNL 1 0.504 -3.157 0.189 1.00 0.00 H +CONECT 1 2 2 6 19 +CONECT 2 3 20 +CONECT 3 4 4 21 +CONECT 4 5 7 +CONECT 5 6 6 22 +CONECT 6 23 +CONECT 7 8 +CONECT 8 9 13 24 +CONECT 9 10 18 25 +CONECT 10 11 17 26 +CONECT 11 12 16 27 +CONECT 12 13 14 28 +CONECT 14 15 29 30 +CONECT 15 31 +CONECT 16 32 +CONECT 17 33 +CONECT 18 34 +END diff --git a/structures_3d/NEZJDVYDSZTRFS-RMPHRYRLSA-N.sdf b/structures_3d/NEZJDVYDSZTRFS-RMPHRYRLSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b2376b4bb6674ff1d061e5ef5e1855da8c9ae0a4 --- /dev/null +++ b/structures_3d/NEZJDVYDSZTRFS-RMPHRYRLSA-N.sdf @@ -0,0 +1,74 @@ + + RDKit 3D + + 34 35 0 0 0 0 0 0 0 0999 V2000 + 4.6854 1.1351 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5663 1.5728 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3377 0.9223 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2253 -0.1734 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3497 -0.5987 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5768 0.0493 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0912 -0.8979 0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0411 -0.6789 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9737 -1.8929 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2780 -1.7141 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9061 -0.3531 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8633 0.7616 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7073 0.5453 0.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4099 2.1667 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0213 2.2269 1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3701 -0.3788 1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0070 -1.8350 -2.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3371 -3.1077 -0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6383 1.6442 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6468 2.4276 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4859 1.3072 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2698 -1.4422 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4436 -0.2919 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3010 -0.6699 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1940 -2.0121 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9697 -2.5241 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7720 -0.1827 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5319 0.7573 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1659 2.4486 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5955 2.8986 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1074 3.1712 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3591 0.5526 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5114 -2.6773 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5037 -3.1567 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 11 16 1 0 + 10 17 1 0 + 9 18 1 0 + 6 1 1 0 + 13 8 1 0 + 1 19 1 0 + 2 20 1 0 + 3 21 1 0 + 5 22 1 0 + 6 23 1 0 + 8 24 1 0 + 9 25 1 0 + 10 26 1 0 + 11 27 1 0 + 12 28 1 0 + 14 29 1 0 + 14 30 1 0 + 15 31 1 0 + 16 32 1 0 + 17 33 1 0 + 18 34 1 0 +M END diff --git a/structures_3d/NEZJDVYDSZTRFS-RMPHRYRLSA-N.xyz b/structures_3d/NEZJDVYDSZTRFS-RMPHRYRLSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2621cd6207b0c7c8bcc4c07019fdc411df130990 --- /dev/null +++ b/structures_3d/NEZJDVYDSZTRFS-RMPHRYRLSA-N.xyz @@ -0,0 +1,36 @@ +34 + +C 4.685435 1.135088 0.249924 +C 3.566329 1.572786 -0.456020 +C 2.337653 0.922320 -0.303557 +C 2.225315 -0.173366 0.552515 +C 3.349664 -0.598737 1.266102 +C 4.576802 0.049317 1.114773 +O 1.091235 -0.897895 0.790949 +C -0.041075 -0.678902 -0.068671 +C -0.973672 -1.892863 0.141959 +C -2.277983 -1.714125 -0.641376 +C -2.906149 -0.353054 -0.338546 +C -1.863334 0.761636 -0.578617 +O -0.707275 0.545253 0.251591 +C -2.409949 2.166664 -0.278063 +O -3.021253 2.226870 1.012824 +O -3.370084 -0.378813 1.016769 +O -2.006962 -1.834987 -2.046930 +O -0.337088 -3.107703 -0.306680 +H 5.638276 1.644237 0.131526 +H 3.646832 2.427649 -1.122622 +H 1.485940 1.307197 -0.853834 +H 3.269837 -1.442199 1.947243 +H 5.443640 -0.291915 1.674209 +H 0.301044 -0.669885 -1.113226 +H -1.194045 -2.012101 1.209794 +H -2.969689 -2.524111 -0.381082 +H -3.771985 -0.182663 -0.988343 +H -1.531894 0.757277 -1.625099 +H -3.165898 2.448556 -1.017386 +H -1.595516 2.898649 -0.298241 +H -3.107397 3.171186 1.238286 +H -3.359060 0.552611 1.334083 +H -1.511409 -2.677320 -2.125951 +H 0.503714 -3.156655 0.189371 diff --git a/structures_3d/NEZJDVYDSZTRFS-YBXAARCKSA-N.pdb b/structures_3d/NEZJDVYDSZTRFS-YBXAARCKSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0ba6f1bb460b376b6959602f86db0016528106d2 --- /dev/null +++ b/structures_3d/NEZJDVYDSZTRFS-YBXAARCKSA-N.pdb @@ -0,0 +1,52 @@ +HETATM 1 C1 UNL 1 4.685 1.135 0.250 1.00 0.00 C +HETATM 2 C2 UNL 1 3.566 1.573 -0.456 1.00 0.00 C +HETATM 3 C3 UNL 1 2.338 0.922 -0.304 1.00 0.00 C +HETATM 4 C4 UNL 1 2.225 -0.173 0.553 1.00 0.00 C +HETATM 5 C5 UNL 1 3.350 -0.599 1.266 1.00 0.00 C +HETATM 6 C6 UNL 1 4.577 0.049 1.115 1.00 0.00 C +HETATM 7 O1 UNL 1 1.091 -0.898 0.791 1.00 0.00 O +HETATM 8 C7 UNL 1 -0.041 -0.679 -0.069 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.974 -1.893 0.142 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.278 -1.714 -0.641 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.906 -0.353 -0.339 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.863 0.762 -0.579 1.00 0.00 C +HETATM 13 O2 UNL 1 -0.707 0.545 0.252 1.00 0.00 O +HETATM 14 C12 UNL 1 -2.410 2.167 -0.278 1.00 0.00 C +HETATM 15 O3 UNL 1 -3.021 2.227 1.013 1.00 0.00 O +HETATM 16 O4 UNL 1 -3.370 -0.379 1.017 1.00 0.00 O +HETATM 17 O5 UNL 1 -2.007 -1.835 -2.047 1.00 0.00 O +HETATM 18 O6 UNL 1 -0.337 -3.108 -0.307 1.00 0.00 O +HETATM 19 H1 UNL 1 5.638 1.644 0.132 1.00 0.00 H +HETATM 20 H2 UNL 1 3.647 2.428 -1.123 1.00 0.00 H +HETATM 21 H3 UNL 1 1.486 1.307 -0.854 1.00 0.00 H +HETATM 22 H4 UNL 1 3.270 -1.442 1.947 1.00 0.00 H +HETATM 23 H5 UNL 1 5.444 -0.292 1.674 1.00 0.00 H +HETATM 24 H6 UNL 1 0.301 -0.670 -1.113 1.00 0.00 H +HETATM 25 H7 UNL 1 -1.194 -2.012 1.210 1.00 0.00 H +HETATM 26 H8 UNL 1 -2.970 -2.524 -0.381 1.00 0.00 H +HETATM 27 H9 UNL 1 -3.772 -0.183 -0.988 1.00 0.00 H +HETATM 28 H10 UNL 1 -1.532 0.757 -1.625 1.00 0.00 H +HETATM 29 H11 UNL 1 -3.166 2.449 -1.017 1.00 0.00 H +HETATM 30 H12 UNL 1 -1.596 2.899 -0.298 1.00 0.00 H +HETATM 31 H13 UNL 1 -3.107 3.171 1.238 1.00 0.00 H +HETATM 32 H14 UNL 1 -3.359 0.553 1.334 1.00 0.00 H +HETATM 33 H15 UNL 1 -1.511 -2.677 -2.126 1.00 0.00 H +HETATM 34 H16 UNL 1 0.504 -3.157 0.189 1.00 0.00 H +CONECT 1 2 2 6 19 +CONECT 2 3 20 +CONECT 3 4 4 21 +CONECT 4 5 7 +CONECT 5 6 6 22 +CONECT 6 23 +CONECT 7 8 +CONECT 8 9 13 24 +CONECT 9 10 18 25 +CONECT 10 11 17 26 +CONECT 11 12 16 27 +CONECT 12 13 14 28 +CONECT 14 15 29 30 +CONECT 15 31 +CONECT 16 32 +CONECT 17 33 +CONECT 18 34 +END diff --git a/structures_3d/NEZJDVYDSZTRFS-YBXAARCKSA-N.sdf b/structures_3d/NEZJDVYDSZTRFS-YBXAARCKSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b2376b4bb6674ff1d061e5ef5e1855da8c9ae0a4 --- /dev/null +++ b/structures_3d/NEZJDVYDSZTRFS-YBXAARCKSA-N.sdf @@ -0,0 +1,74 @@ + + RDKit 3D + + 34 35 0 0 0 0 0 0 0 0999 V2000 + 4.6854 1.1351 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5663 1.5728 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3377 0.9223 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2253 -0.1734 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3497 -0.5987 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5768 0.0493 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0912 -0.8979 0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0411 -0.6789 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9737 -1.8929 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2780 -1.7141 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9061 -0.3531 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8633 0.7616 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7073 0.5453 0.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4099 2.1667 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0213 2.2269 1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3701 -0.3788 1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0070 -1.8350 -2.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3371 -3.1077 -0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6383 1.6442 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6468 2.4276 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4859 1.3072 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2698 -1.4422 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4436 -0.2919 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3010 -0.6699 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1940 -2.0121 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9697 -2.5241 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7720 -0.1827 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5319 0.7573 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1659 2.4486 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5955 2.8986 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1074 3.1712 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3591 0.5526 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5114 -2.6773 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5037 -3.1567 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 11 16 1 0 + 10 17 1 0 + 9 18 1 0 + 6 1 1 0 + 13 8 1 0 + 1 19 1 0 + 2 20 1 0 + 3 21 1 0 + 5 22 1 0 + 6 23 1 0 + 8 24 1 0 + 9 25 1 0 + 10 26 1 0 + 11 27 1 0 + 12 28 1 0 + 14 29 1 0 + 14 30 1 0 + 15 31 1 0 + 16 32 1 0 + 17 33 1 0 + 18 34 1 0 +M END diff --git a/structures_3d/NEZJDVYDSZTRFS-YBXAARCKSA-N.xyz b/structures_3d/NEZJDVYDSZTRFS-YBXAARCKSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2621cd6207b0c7c8bcc4c07019fdc411df130990 --- /dev/null +++ b/structures_3d/NEZJDVYDSZTRFS-YBXAARCKSA-N.xyz @@ -0,0 +1,36 @@ +34 + +C 4.685435 1.135088 0.249924 +C 3.566329 1.572786 -0.456020 +C 2.337653 0.922320 -0.303557 +C 2.225315 -0.173366 0.552515 +C 3.349664 -0.598737 1.266102 +C 4.576802 0.049317 1.114773 +O 1.091235 -0.897895 0.790949 +C -0.041075 -0.678902 -0.068671 +C -0.973672 -1.892863 0.141959 +C -2.277983 -1.714125 -0.641376 +C -2.906149 -0.353054 -0.338546 +C -1.863334 0.761636 -0.578617 +O -0.707275 0.545253 0.251591 +C -2.409949 2.166664 -0.278063 +O -3.021253 2.226870 1.012824 +O -3.370084 -0.378813 1.016769 +O -2.006962 -1.834987 -2.046930 +O -0.337088 -3.107703 -0.306680 +H 5.638276 1.644237 0.131526 +H 3.646832 2.427649 -1.122622 +H 1.485940 1.307197 -0.853834 +H 3.269837 -1.442199 1.947243 +H 5.443640 -0.291915 1.674209 +H 0.301044 -0.669885 -1.113226 +H -1.194045 -2.012101 1.209794 +H -2.969689 -2.524111 -0.381082 +H -3.771985 -0.182663 -0.988343 +H -1.531894 0.757277 -1.625099 +H -3.165898 2.448556 -1.017386 +H -1.595516 2.898649 -0.298241 +H -3.107397 3.171186 1.238286 +H -3.359060 0.552611 1.334083 +H -1.511409 -2.677320 -2.125951 +H 0.503714 -3.156655 0.189371 diff --git a/structures_3d/NFNOAHXEQXMCGT-UHFFFAOYSA-N.pdb b/structures_3d/NFNOAHXEQXMCGT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb33a72ca8cb89df0e0a90bd335fd552b158124c --- /dev/null +++ b/structures_3d/NFNOAHXEQXMCGT-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 3.314 0.472 -0.977 1.00 0.00 C +HETATM 2 C2 UNL 1 3.140 0.178 0.374 1.00 0.00 C +HETATM 3 C3 UNL 1 1.882 -0.194 0.854 1.00 0.00 C +HETATM 4 C4 UNL 1 0.782 -0.268 -0.012 1.00 0.00 C +HETATM 5 C5 UNL 1 0.974 0.020 -1.372 1.00 0.00 C +HETATM 6 C6 UNL 1 2.231 0.391 -1.850 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.566 -0.705 0.501 1.00 0.00 C +HETATM 8 O1 UNL 1 -1.581 0.148 -0.029 1.00 0.00 O +HETATM 9 C8 UNL 1 -2.868 -0.211 0.456 1.00 0.00 C +HETATM 10 C9 UNL 1 -3.889 0.677 -0.212 1.00 0.00 C +HETATM 11 O2 UNL 1 -4.982 0.277 -0.603 1.00 0.00 O +HETATM 12 H1 UNL 1 4.293 0.762 -1.349 1.00 0.00 H +HETATM 13 H2 UNL 1 3.985 0.238 1.055 1.00 0.00 H +HETATM 14 H3 UNL 1 1.769 -0.422 1.911 1.00 0.00 H +HETATM 15 H4 UNL 1 0.136 -0.040 -2.064 1.00 0.00 H +HETATM 16 H5 UNL 1 2.365 0.618 -2.905 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.592 -0.651 1.595 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.748 -1.741 0.191 1.00 0.00 H +HETATM 19 H8 UNL 1 -2.921 -0.042 1.536 1.00 0.00 H +HETATM 20 H9 UNL 1 -3.092 -1.256 0.219 1.00 0.00 H +HETATM 21 H10 UNL 1 -3.630 1.748 -0.259 1.00 0.00 H +CONECT 1 2 2 6 12 +CONECT 2 3 13 +CONECT 3 4 4 14 +CONECT 4 5 7 +CONECT 5 6 6 15 +CONECT 6 16 +CONECT 7 8 17 18 +CONECT 8 9 +CONECT 9 10 19 20 +CONECT 10 11 11 21 +END diff --git a/structures_3d/NFNOAHXEQXMCGT-UHFFFAOYSA-N.sdf b/structures_3d/NFNOAHXEQXMCGT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f0bd7e214484cfd54f636c025b4bbb7267f18077 --- /dev/null +++ b/structures_3d/NFNOAHXEQXMCGT-UHFFFAOYSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 3.3137 0.4715 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1399 0.1783 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8821 -0.1935 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7820 -0.2681 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9738 0.0196 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2314 0.3914 -1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5664 -0.7050 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5814 0.1482 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8679 -0.2107 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8888 0.6770 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9825 0.2768 -0.6033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2925 0.7616 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9850 0.2383 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7685 -0.4224 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1364 -0.0398 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3647 0.6183 -2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5925 -0.6514 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7481 -1.7409 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9208 -0.0418 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0921 -1.2556 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6295 1.7483 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 6 1 1 0 + 1 12 1 0 + 2 13 1 0 + 3 14 1 0 + 5 15 1 0 + 6 16 1 0 + 7 17 1 0 + 7 18 1 0 + 9 19 1 0 + 9 20 1 0 + 10 21 1 0 +M END diff --git a/structures_3d/NFNOAHXEQXMCGT-UHFFFAOYSA-N.xyz b/structures_3d/NFNOAHXEQXMCGT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b951ff14539baec6efa5b2183cf46a679b63f4e9 --- /dev/null +++ b/structures_3d/NFNOAHXEQXMCGT-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C 3.313742 0.471540 -0.976626 +C 3.139860 0.178291 0.374470 +C 1.882084 -0.193514 0.854243 +C 0.781959 -0.268136 -0.012286 +C 0.973836 0.019554 -1.371790 +C 2.231420 0.391354 -1.850102 +C -0.566446 -0.704967 0.500668 +O -1.581351 0.148214 -0.028811 +C -2.867852 -0.210727 0.456283 +C -3.888828 0.676973 -0.211537 +O -4.982454 0.276758 -0.603329 +H 4.292513 0.761602 -1.349223 +H 3.984971 0.238281 1.055315 +H 1.768508 -0.422405 1.911340 +H 0.136411 -0.039804 -2.064202 +H 2.364741 0.618345 -2.904536 +H -0.592495 -0.651358 1.595482 +H -0.748139 -1.740881 0.190890 +H -2.920846 -0.041848 1.536224 +H -3.092118 -1.255588 0.218808 +H -3.629517 1.748317 -0.259091 diff --git a/structures_3d/NGGXACLSAZXJGM-UHFFFAOYSA-O.pdb b/structures_3d/NGGXACLSAZXJGM-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..455c90448c7775cc36a29b86500c217d803efecd --- /dev/null +++ b/structures_3d/NGGXACLSAZXJGM-UHFFFAOYSA-O.pdb @@ -0,0 +1,22 @@ +HETATM 1 C1 UNL 1 1.135 -0.200 0.517 1.00 0.00 C +HETATM 2 C2 UNL 1 2.422 -0.698 -0.065 1.00 0.00 C +HETATM 3 O1 UNL 1 0.975 0.117 1.686 1.00 0.00 O +HETATM 4 N1 UNL 1 0.057 -0.110 -0.404 1.00 0.00 N1+ +HETATM 5 C3 UNL 1 -1.182 0.307 -0.114 1.00 0.00 C +HETATM 6 N2 UNL 1 -2.110 0.344 -1.078 1.00 0.00 N +HETATM 7 N3 UNL 1 -1.524 0.689 1.115 1.00 0.00 N +HETATM 8 H1 UNL 1 2.751 -0.021 -0.858 1.00 0.00 H +HETATM 9 H2 UNL 1 3.188 -0.733 0.714 1.00 0.00 H +HETATM 10 H3 UNL 1 2.277 -1.704 -0.467 1.00 0.00 H +HETATM 11 H4 UNL 1 0.247 -0.385 -1.356 1.00 0.00 H +HETATM 12 H5 UNL 1 -1.919 0.069 -2.032 1.00 0.00 H +HETATM 13 H6 UNL 1 -3.053 0.657 -0.875 1.00 0.00 H +HETATM 14 H7 UNL 1 -0.815 0.660 1.852 1.00 0.00 H +HETATM 15 H8 UNL 1 -2.448 1.008 1.366 1.00 0.00 H +CONECT 1 2 3 3 4 +CONECT 2 8 9 10 +CONECT 4 5 5 11 +CONECT 5 6 7 +CONECT 6 12 13 +CONECT 7 14 15 +END diff --git a/structures_3d/NGGXACLSAZXJGM-UHFFFAOYSA-O.sdf b/structures_3d/NGGXACLSAZXJGM-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8c2c8a7b96595c9dca100b45b02a89c1aee96c0b --- /dev/null +++ b/structures_3d/NGGXACLSAZXJGM-UHFFFAOYSA-O.sdf @@ -0,0 +1,35 @@ + + RDKit 3D + + 15 14 0 0 0 0 0 0 0 0999 V2000 + 1.1348 -0.1997 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4217 -0.6979 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9753 0.1169 1.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0572 -0.1100 -0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1817 0.3065 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1103 0.3444 -1.0776 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5240 0.6887 1.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7508 -0.0214 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1880 -0.7328 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2766 -1.7038 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2465 -0.3848 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9194 0.0688 -2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0526 0.6571 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8148 0.6602 1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4483 1.0078 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 1 0 + 4 5 2 3 + 5 6 1 0 + 5 7 1 0 + 2 8 1 0 + 2 9 1 0 + 2 10 1 0 + 4 11 1 0 + 6 12 1 0 + 6 13 1 0 + 7 14 1 0 + 7 15 1 0 +M CHG 1 4 1 +M END diff --git a/structures_3d/NGGXACLSAZXJGM-UHFFFAOYSA-O.xyz b/structures_3d/NGGXACLSAZXJGM-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a9e85898e3a7117475ce4cd753100926f0161109 --- /dev/null +++ b/structures_3d/NGGXACLSAZXJGM-UHFFFAOYSA-O.xyz @@ -0,0 +1,17 @@ +15 + +C 1.134768 -0.199710 0.517033 +C 2.421696 -0.697863 -0.065309 +O 0.975314 0.116871 1.685610 +N 0.057203 -0.110025 -0.403966 +C -1.181748 0.306540 -0.114427 +N -2.110255 0.344406 -1.077571 +N -1.523966 0.688691 1.114578 +H 2.750842 -0.021402 -0.857899 +H 3.187991 -0.732810 0.713661 +H 2.276579 -1.703773 -0.466834 +H 0.246549 -0.384767 -1.356295 +H -1.919371 0.068758 -2.031916 +H -3.052575 0.657063 -0.875318 +H -0.814776 0.660221 1.852163 +H -2.448253 1.007801 1.366489 diff --git a/structures_3d/NGVDGCNFYWLIFO-UHFFFAOYSA-L.pdb b/structures_3d/NGVDGCNFYWLIFO-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0375dc51ddbc9ecfaa557667eb10990414a448d7 --- /dev/null +++ b/structures_3d/NGVDGCNFYWLIFO-UHFFFAOYSA-L.pdb @@ -0,0 +1,38 @@ +HETATM 1 O1 UNL 1 -0.313 2.200 1.885 1.00 0.00 O +HETATM 2 C1 UNL 1 0.362 1.439 1.182 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.337 0.521 0.248 1.00 0.00 C +HETATM 4 C3 UNL 1 0.374 -0.277 -0.656 1.00 0.00 C +HETATM 5 C4 UNL 1 1.870 -0.263 -0.783 1.00 0.00 C +HETATM 6 O2 UNL 1 2.422 -0.744 0.416 1.00 0.00 O +HETATM 7 P1 UNL 1 3.993 -0.320 0.607 1.00 0.00 P +HETATM 8 O3 UNL 1 4.641 -0.813 -0.678 1.00 0.00 O +HETATM 9 O4 UNL 1 3.910 1.194 0.730 1.00 0.00 O1- +HETATM 10 O5 UNL 1 4.404 -1.050 1.871 1.00 0.00 O1- +HETATM 11 C5 UNL 1 -0.369 -1.115 -1.482 1.00 0.00 C +HETATM 12 N1 UNL 1 -1.723 -1.194 -1.495 1.00 0.00 N +HETATM 13 C6 UNL 1 -2.390 -0.408 -0.616 1.00 0.00 C +HETATM 14 C7 UNL 1 -1.741 0.457 0.264 1.00 0.00 C +HETATM 15 O6 UNL 1 -2.509 1.220 1.111 1.00 0.00 O +HETATM 16 C8 UNL 1 -3.886 -0.508 -0.628 1.00 0.00 C +HETATM 17 H1 UNL 1 1.460 1.438 1.229 1.00 0.00 H +HETATM 18 H2 UNL 1 2.194 -0.910 -1.606 1.00 0.00 H +HETATM 19 H3 UNL 1 2.195 0.756 -1.021 1.00 0.00 H +HETATM 20 H4 UNL 1 0.129 -1.774 -2.191 1.00 0.00 H +HETATM 21 H5 UNL 1 -1.878 1.763 1.642 1.00 0.00 H +HETATM 22 H6 UNL 1 -4.254 -0.838 0.349 1.00 0.00 H +HETATM 23 H7 UNL 1 -4.331 0.461 -0.875 1.00 0.00 H +HETATM 24 H8 UNL 1 -4.221 -1.233 -1.376 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 17 +CONECT 3 4 4 14 +CONECT 4 5 11 +CONECT 5 6 18 19 +CONECT 6 7 +CONECT 7 8 8 9 10 +CONECT 11 12 12 20 +CONECT 12 13 +CONECT 13 14 14 16 +CONECT 14 15 +CONECT 15 21 +CONECT 16 22 23 24 +END diff --git a/structures_3d/NGVDGCNFYWLIFO-UHFFFAOYSA-L.sdf b/structures_3d/NGVDGCNFYWLIFO-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..099ba3377046a91b7c9ab15c1b65f56f1fd5486e --- /dev/null +++ b/structures_3d/NGVDGCNFYWLIFO-UHFFFAOYSA-L.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -0.3128 2.1998 1.8849 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3616 1.4393 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3374 0.5209 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3736 -0.2773 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8699 -0.2635 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4217 -0.7441 0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9928 -0.3203 0.6069 P 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6405 -0.8133 -0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9099 1.1941 0.7297 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4044 -1.0497 1.8713 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3690 -1.1149 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7227 -1.1938 -1.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3901 -0.4080 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7412 0.4569 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5093 1.2196 1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8860 -0.5080 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4602 1.4384 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1941 -0.9102 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1953 0.7559 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1288 -1.7742 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8782 1.7628 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2537 -0.8377 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3309 0.4609 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2215 -1.2335 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 7 10 1 0 + 4 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 13 16 1 0 + 14 3 1 0 + 2 17 1 0 + 5 18 1 0 + 5 19 1 0 + 11 20 1 0 + 15 21 1 0 + 16 22 1 0 + 16 23 1 0 + 16 24 1 0 +M CHG 2 9 -1 10 -1 +M END diff --git a/structures_3d/NGVDGCNFYWLIFO-UHFFFAOYSA-L.xyz b/structures_3d/NGVDGCNFYWLIFO-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7a8b7bfa2a0278d73fb066b0c254ebea556e85ad --- /dev/null +++ b/structures_3d/NGVDGCNFYWLIFO-UHFFFAOYSA-L.xyz @@ -0,0 +1,26 @@ +24 + +O -0.312775 2.199825 1.884921 +C 0.361593 1.439252 1.182461 +C -0.337428 0.520937 0.247734 +C 0.373587 -0.277311 -0.656128 +C 1.869916 -0.263497 -0.783288 +O 2.421656 -0.744120 0.415668 +P 3.992814 -0.320261 0.606855 +O 4.640501 -0.813336 -0.677733 +O 3.909872 1.194102 0.729679 +O 4.404378 -1.049662 1.871269 +C -0.368971 -1.114915 -1.482478 +N -1.722695 -1.193808 -1.495053 +C -2.390106 -0.408023 -0.616276 +C -1.741151 0.456887 0.264031 +O -2.509290 1.219627 1.111443 +C -3.886032 -0.508026 -0.627961 +H 1.460207 1.438361 1.228861 +H 2.194101 -0.910228 -1.606369 +H 2.195340 0.755887 -1.020581 +H 0.128767 -1.774235 -2.190634 +H -1.878226 1.762792 1.642085 +H -4.253669 -0.837677 0.348818 +H -4.330910 0.460928 -0.875197 +H -4.221479 -1.233498 -1.376434 diff --git a/structures_3d/NGXVPHCRANGFBK-UHFFFAOYSA-N.pdb b/structures_3d/NGXVPHCRANGFBK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ae1ddc01195b620e11e757ddce648e8c549d0c9 --- /dev/null +++ b/structures_3d/NGXVPHCRANGFBK-UHFFFAOYSA-N.pdb @@ -0,0 +1,128 @@ +HETATM 1 N1 UNL 1 -3.383 -0.104 4.087 1.00 0.00 N +HETATM 2 C1 UNL 1 -2.895 1.209 3.653 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.125 1.458 2.155 1.00 0.00 C +HETATM 4 O1 UNL 1 -2.188 0.688 1.379 1.00 0.00 O +HETATM 5 C3 UNL 1 -2.742 0.271 0.192 1.00 0.00 C +HETATM 6 C4 UNL 1 -2.970 1.165 -0.876 1.00 0.00 C +HETATM 7 C5 UNL 1 -2.574 2.633 -0.868 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.109 2.959 -0.647 1.00 0.00 C +HETATM 9 C7 UNL 1 -0.757 3.944 0.286 1.00 0.00 C +HETATM 10 C8 UNL 1 0.589 4.265 0.503 1.00 0.00 C +HETATM 11 C9 UNL 1 1.607 3.641 -0.225 1.00 0.00 C +HETATM 12 C10 UNL 1 1.282 2.667 -1.179 1.00 0.00 C +HETATM 13 C11 UNL 1 -0.077 2.348 -1.375 1.00 0.00 C +HETATM 14 O2 UNL 1 -0.403 1.353 -2.259 1.00 0.00 O +HETATM 15 C12 UNL 1 2.389 1.950 -1.936 1.00 0.00 C +HETATM 16 C13 UNL 1 3.138 0.903 -1.130 1.00 0.00 C +HETATM 17 C14 UNL 1 4.536 0.929 -1.103 1.00 0.00 C +HETATM 18 C15 UNL 1 5.235 -0.020 -0.351 1.00 0.00 C +HETATM 19 C16 UNL 1 4.560 -0.991 0.395 1.00 0.00 C +HETATM 20 C17 UNL 1 3.156 -1.057 0.382 1.00 0.00 C +HETATM 21 C18 UNL 1 2.494 -2.057 1.322 1.00 0.00 C +HETATM 22 C19 UNL 1 1.197 -2.718 0.898 1.00 0.00 C +HETATM 23 C20 UNL 1 -0.057 -2.171 1.244 1.00 0.00 C +HETATM 24 C21 UNL 1 -1.266 -2.761 0.839 1.00 0.00 C +HETATM 25 C22 UNL 1 -2.618 -2.131 1.107 1.00 0.00 C +HETATM 26 C23 UNL 1 -3.004 -1.111 0.053 1.00 0.00 C +HETATM 27 C24 UNL 1 -3.583 -1.577 -1.139 1.00 0.00 C +HETATM 28 C25 UNL 1 -3.868 -0.689 -2.174 1.00 0.00 C +HETATM 29 C26 UNL 1 -3.569 0.667 -2.049 1.00 0.00 C +HETATM 30 S1 UNL 1 -4.600 -1.313 -3.663 1.00 0.00 S +HETATM 31 O3 UNL 1 -5.646 -2.235 -3.286 1.00 0.00 O +HETATM 32 O4 UNL 1 -4.848 -0.205 -4.558 1.00 0.00 O +HETATM 33 O5 UNL 1 -3.410 -2.156 -4.355 1.00 0.00 O +HETATM 34 C27 UNL 1 -1.204 -3.951 0.095 1.00 0.00 C +HETATM 35 C28 UNL 1 0.034 -4.507 -0.242 1.00 0.00 C +HETATM 36 C29 UNL 1 1.229 -3.895 0.140 1.00 0.00 C +HETATM 37 S2 UNL 1 0.103 -6.002 -1.189 1.00 0.00 S +HETATM 38 O6 UNL 1 -1.166 -6.167 -1.868 1.00 0.00 O +HETATM 39 O7 UNL 1 0.653 -7.031 -0.339 1.00 0.00 O +HETATM 40 O8 UNL 1 1.167 -5.691 -2.361 1.00 0.00 O +HETATM 41 O9 UNL 1 -0.030 -0.979 1.927 1.00 0.00 O +HETATM 42 C30 UNL 1 2.477 -0.111 -0.409 1.00 0.00 C +HETATM 43 O10 UNL 1 1.117 -0.137 -0.515 1.00 0.00 O +HETATM 44 S3 UNL 1 7.005 0.058 -0.324 1.00 0.00 S +HETATM 45 O11 UNL 1 7.477 -0.171 -1.671 1.00 0.00 O +HETATM 46 O12 UNL 1 7.490 -0.717 0.798 1.00 0.00 O +HETATM 47 O13 UNL 1 7.334 1.592 0.052 1.00 0.00 O +HETATM 48 S4 UNL 1 1.015 5.505 1.696 1.00 0.00 S +HETATM 49 O14 UNL 1 2.174 6.224 1.213 1.00 0.00 O +HETATM 50 O15 UNL 1 -0.189 6.201 2.095 1.00 0.00 O +HETATM 51 O16 UNL 1 1.520 4.663 2.977 1.00 0.00 O +HETATM 52 H1 UNL 1 -4.397 -0.149 3.973 1.00 0.00 H +HETATM 53 H2 UNL 1 -3.207 -0.213 5.086 1.00 0.00 H +HETATM 54 H3 UNL 1 -1.822 1.272 3.878 1.00 0.00 H +HETATM 55 H4 UNL 1 -3.415 1.980 4.231 1.00 0.00 H +HETATM 56 H5 UNL 1 -4.170 1.236 1.893 1.00 0.00 H +HETATM 57 H6 UNL 1 -2.934 2.516 1.965 1.00 0.00 H +HETATM 58 H7 UNL 1 -3.202 3.141 -0.127 1.00 0.00 H +HETATM 59 H8 UNL 1 -2.848 3.097 -1.826 1.00 0.00 H +HETATM 60 H9 UNL 1 -1.532 4.459 0.854 1.00 0.00 H +HETATM 61 H10 UNL 1 2.649 3.906 -0.048 1.00 0.00 H +HETATM 62 H11 UNL 1 0.122 0.580 -1.956 1.00 0.00 H +HETATM 63 H12 UNL 1 2.003 1.477 -2.848 1.00 0.00 H +HETATM 64 H13 UNL 1 3.090 2.716 -2.296 1.00 0.00 H +HETATM 65 H14 UNL 1 5.085 1.684 -1.662 1.00 0.00 H +HETATM 66 H15 UNL 1 5.131 -1.693 1.002 1.00 0.00 H +HETATM 67 H16 UNL 1 3.206 -2.869 1.531 1.00 0.00 H +HETATM 68 H17 UNL 1 2.355 -1.558 2.291 1.00 0.00 H +HETATM 69 H18 UNL 1 -2.642 -1.706 2.113 1.00 0.00 H +HETATM 70 H19 UNL 1 -3.386 -2.915 1.143 1.00 0.00 H +HETATM 71 H20 UNL 1 -3.800 -2.637 -1.263 1.00 0.00 H +HETATM 72 H21 UNL 1 -3.768 1.340 -2.881 1.00 0.00 H +HETATM 73 H22 UNL 1 -3.211 -1.735 -5.217 1.00 0.00 H +HETATM 74 H23 UNL 1 -2.122 -4.440 -0.229 1.00 0.00 H +HETATM 75 H24 UNL 1 2.183 -4.342 -0.139 1.00 0.00 H +HETATM 76 H25 UNL 1 0.695 -5.794 -3.215 1.00 0.00 H +HETATM 77 H26 UNL 1 -0.919 -0.572 1.942 1.00 0.00 H +HETATM 78 H27 UNL 1 0.778 -0.196 0.402 1.00 0.00 H +HETATM 79 H28 UNL 1 8.164 1.584 0.583 1.00 0.00 H +HETATM 80 H29 UNL 1 2.216 5.192 3.422 1.00 0.00 H +CONECT 1 2 52 53 +CONECT 2 3 54 55 +CONECT 3 4 56 57 +CONECT 4 5 +CONECT 5 6 26 26 +CONECT 6 7 29 29 +CONECT 7 8 58 59 +CONECT 8 9 13 13 +CONECT 9 10 10 60 +CONECT 10 11 48 +CONECT 11 12 12 61 +CONECT 12 13 15 +CONECT 13 14 +CONECT 14 62 +CONECT 15 16 63 64 +CONECT 16 17 17 42 +CONECT 17 18 65 +CONECT 18 19 19 44 +CONECT 19 20 66 +CONECT 20 21 42 42 +CONECT 21 22 67 68 +CONECT 22 23 36 36 +CONECT 23 24 24 41 +CONECT 24 25 34 +CONECT 25 26 69 70 +CONECT 26 27 +CONECT 27 28 28 71 +CONECT 28 29 30 +CONECT 29 72 +CONECT 30 31 31 32 32 +CONECT 30 33 +CONECT 33 73 +CONECT 34 35 35 74 +CONECT 35 36 37 +CONECT 36 75 +CONECT 37 38 38 39 39 +CONECT 37 40 +CONECT 40 76 +CONECT 41 77 +CONECT 42 43 +CONECT 43 78 +CONECT 44 45 45 46 46 +CONECT 44 47 +CONECT 47 79 +CONECT 48 49 49 50 50 +CONECT 48 51 +CONECT 51 80 +END diff --git a/structures_3d/NGXVPHCRANGFBK-UHFFFAOYSA-N.sdf b/structures_3d/NGXVPHCRANGFBK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..979d5a79a24fcfb03d3b4e576f9bb731a52982d4 --- /dev/null +++ b/structures_3d/NGXVPHCRANGFBK-UHFFFAOYSA-N.sdf @@ -0,0 +1,169 @@ + + RDKit 3D + + 80 84 0 0 0 0 0 0 0 0999 V2000 + -3.3830 -0.1042 4.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8949 1.2092 3.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1250 1.4576 2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1885 0.6883 1.3794 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7424 0.2709 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9695 1.1655 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5741 2.6331 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1094 2.9590 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7572 3.9444 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5887 4.2654 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6071 3.6412 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2822 2.6671 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0771 2.3481 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4026 1.3531 -2.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3888 1.9501 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1382 0.9032 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5360 0.9288 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2351 -0.0195 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5601 -0.9906 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1556 -1.0565 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4940 -2.0570 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1968 -2.7177 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0573 -2.1711 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2656 -2.7608 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6179 -2.1309 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0038 -1.1107 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5827 -1.5774 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8682 -0.6895 -2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5692 0.6666 -2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5996 -1.3132 -3.6631 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6460 -2.2352 -3.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8479 -0.2045 -4.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4097 -2.1562 -4.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2037 -3.9511 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0344 -4.5074 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2293 -3.8952 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1027 -6.0024 -1.1890 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1660 -6.1675 -1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6535 -7.0307 -0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1667 -5.6915 -2.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0304 -0.9790 1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4768 -0.1109 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1170 -0.1371 -0.5149 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0047 0.0577 -0.3239 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4772 -0.1714 -1.6707 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4903 -0.7168 0.7977 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3336 1.5923 0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0153 5.5053 1.6959 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1738 6.2238 1.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1887 6.2014 2.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5202 4.6634 2.9769 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3967 -0.1493 3.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2069 -0.2131 5.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8216 1.2721 3.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4153 1.9801 4.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1701 1.2361 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9340 2.5163 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2017 3.1408 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8475 3.0972 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5317 4.4593 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6487 3.9057 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1218 0.5799 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0029 1.4771 -2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0899 2.7160 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0846 1.6843 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1314 -1.6930 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2060 -2.8690 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3547 -1.5580 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6420 -1.7061 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3862 -2.9148 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8000 -2.6373 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7677 1.3402 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2113 -1.7353 -5.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1219 -4.4395 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1830 -4.3425 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6949 -5.7942 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9189 -0.5716 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7780 -0.1964 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1644 1.5838 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2157 5.1917 3.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 12 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 28 30 1 0 + 30 31 2 0 + 30 32 2 0 + 30 33 1 0 + 24 34 1 0 + 34 35 2 0 + 35 36 1 0 + 35 37 1 0 + 37 38 2 0 + 37 39 2 0 + 37 40 1 0 + 23 41 1 0 + 20 42 2 0 + 42 43 1 0 + 18 44 1 0 + 44 45 2 0 + 44 46 2 0 + 44 47 1 0 + 10 48 1 0 + 48 49 2 0 + 48 50 2 0 + 48 51 1 0 + 26 5 2 0 + 29 6 2 0 + 13 8 2 0 + 42 16 1 0 + 36 22 2 0 + 1 52 1 0 + 1 53 1 0 + 2 54 1 0 + 2 55 1 0 + 3 56 1 0 + 3 57 1 0 + 7 58 1 0 + 7 59 1 0 + 9 60 1 0 + 11 61 1 0 + 14 62 1 0 + 15 63 1 0 + 15 64 1 0 + 17 65 1 0 + 19 66 1 0 + 21 67 1 0 + 21 68 1 0 + 25 69 1 0 + 25 70 1 0 + 27 71 1 0 + 29 72 1 0 + 33 73 1 0 + 34 74 1 0 + 36 75 1 0 + 40 76 1 0 + 41 77 1 0 + 43 78 1 0 + 47 79 1 0 + 51 80 1 0 +M END diff --git a/structures_3d/NGXVPHCRANGFBK-UHFFFAOYSA-N.xyz b/structures_3d/NGXVPHCRANGFBK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2d6b087c013ca7ebe96501a338e88bded0326401 --- /dev/null +++ b/structures_3d/NGXVPHCRANGFBK-UHFFFAOYSA-N.xyz @@ -0,0 +1,82 @@ +80 + +N -3.382978 -0.104238 4.087007 +C -2.894878 1.209223 3.652578 +C -3.124957 1.457605 2.155211 +O -2.188477 0.688262 1.379393 +C -2.742446 0.270857 0.191772 +C -2.969545 1.165495 -0.875600 +C -2.574136 2.633125 -0.868277 +C -1.109393 2.959020 -0.646909 +C -0.757217 3.944418 0.286455 +C 0.588699 4.265402 0.502904 +C 1.607094 3.641178 -0.225110 +C 1.282174 2.667112 -1.179036 +C -0.077132 2.348089 -1.375138 +O -0.402585 1.353108 -2.258640 +C 2.388762 1.950063 -1.935916 +C 3.138205 0.903222 -1.129580 +C 4.535996 0.928802 -1.102732 +C 5.235057 -0.019547 -0.351090 +C 4.560137 -0.990604 0.395326 +C 3.155599 -1.056533 0.381962 +C 2.493956 -2.056965 1.322041 +C 1.196800 -2.717709 0.897970 +C -0.057311 -2.171094 1.243852 +C -1.265645 -2.760841 0.838844 +C -2.617897 -2.130871 1.107271 +C -3.003780 -1.110725 0.052659 +C -3.582710 -1.577385 -1.138732 +C -3.868204 -0.689469 -2.173557 +C -3.569216 0.666594 -2.048530 +S -4.599593 -1.313194 -3.663112 +O -5.645995 -2.235230 -3.286029 +O -4.847914 -0.204503 -4.558373 +O -3.409663 -2.156155 -4.354815 +C -1.203730 -3.951147 0.095383 +C 0.034402 -4.507429 -0.242487 +C 1.229260 -3.895188 0.139673 +S 0.102748 -6.002356 -1.188988 +O -1.165960 -6.167455 -1.868106 +O 0.653472 -7.030662 -0.338801 +O 1.166663 -5.691495 -2.361027 +O -0.030430 -0.978962 1.927139 +C 2.476830 -0.110862 -0.409430 +O 1.116975 -0.137144 -0.514926 +S 7.004745 0.057729 -0.323858 +O 7.477185 -0.171375 -1.670710 +O 7.490319 -0.716757 0.797652 +O 7.333592 1.592326 0.052304 +S 1.015342 5.505281 1.695931 +O 2.173804 6.223759 1.212860 +O -0.188699 6.201385 2.094587 +O 1.520188 4.663371 2.976852 +H -4.396725 -0.149293 3.973055 +H -3.206901 -0.213086 5.085605 +H -1.821561 1.272058 3.878069 +H -3.415347 1.980090 4.230736 +H -4.170118 1.236124 1.892878 +H -2.934001 2.516264 1.964824 +H -3.201703 3.140837 -0.126914 +H -2.847511 3.097150 -1.826054 +H -1.531658 4.459301 0.853806 +H 2.648669 3.905670 -0.047898 +H 0.121758 0.579860 -1.955958 +H 2.002887 1.477067 -2.847895 +H 3.089888 2.715976 -2.295790 +H 5.084616 1.684342 -1.662003 +H 5.131441 -1.692974 1.002277 +H 3.205952 -2.868997 1.530689 +H 2.354668 -1.557995 2.290636 +H -2.641997 -1.706086 2.113444 +H -3.386200 -2.914760 1.142917 +H -3.799959 -2.637319 -1.263031 +H -3.767659 1.340197 -2.880711 +H -3.211341 -1.735252 -5.217236 +H -2.121877 -4.439513 -0.228544 +H 2.183006 -4.342475 -0.139024 +H 0.694926 -5.794233 -3.215081 +H -0.918864 -0.571569 1.941780 +H 0.778006 -0.196415 0.401951 +H 8.164360 1.583799 0.583269 +H 2.215733 5.191704 3.422084 diff --git a/structures_3d/NHGXDBSUJJNIRV-UHFFFAOYSA-M.pdb b/structures_3d/NHGXDBSUJJNIRV-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..19026ffcbe69af9837452ca5f405c3d550e46528 --- /dev/null +++ b/structures_3d/NHGXDBSUJJNIRV-UHFFFAOYSA-M.pdb @@ -0,0 +1,72 @@ +HETATM 1 C1 UNL 1 -3.077 2.498 0.412 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.149 1.311 0.633 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.220 0.329 -0.533 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.348 -0.933 -0.420 1.00 0.00 C +HETATM 5 N1 UNL 1 0.197 -0.762 -0.509 1.00 0.00 N1+ +HETATM 6 C5 UNL 1 0.879 -0.333 0.819 1.00 0.00 C +HETATM 7 C6 UNL 1 0.249 -0.873 2.104 1.00 0.00 C +HETATM 8 C7 UNL 1 1.146 -0.571 3.309 1.00 0.00 C +HETATM 9 C8 UNL 1 0.528 -1.074 4.604 1.00 0.00 C +HETATM 10 C9 UNL 1 0.832 -2.085 -1.054 1.00 0.00 C +HETATM 11 C10 UNL 1 0.770 -3.345 -0.186 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.580 -4.053 -0.104 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.439 -5.445 0.497 1.00 0.00 C +HETATM 14 C13 UNL 1 0.494 0.347 -1.593 1.00 0.00 C +HETATM 15 C14 UNL 1 1.979 0.547 -1.924 1.00 0.00 C +HETATM 16 C15 UNL 1 2.227 1.823 -2.738 1.00 0.00 C +HETATM 17 C16 UNL 1 1.559 1.810 -4.105 1.00 0.00 C +HETATM 18 CL1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 CL1- +HETATM 19 H1 UNL 1 -3.021 3.185 1.261 1.00 0.00 H +HETATM 20 H2 UNL 1 -2.799 3.050 -0.492 1.00 0.00 H +HETATM 21 H3 UNL 1 -4.117 2.170 0.309 1.00 0.00 H +HETATM 22 H4 UNL 1 -2.445 0.807 1.559 1.00 0.00 H +HETATM 23 H5 UNL 1 -1.134 1.691 0.767 1.00 0.00 H +HETATM 24 H6 UNL 1 -3.260 -0.019 -0.604 1.00 0.00 H +HETATM 25 H7 UNL 1 -2.039 0.848 -1.481 1.00 0.00 H +HETATM 26 H8 UNL 1 -1.623 -1.585 -1.258 1.00 0.00 H +HETATM 27 H9 UNL 1 -1.584 -1.461 0.503 1.00 0.00 H +HETATM 28 H10 UNL 1 1.926 -0.650 0.748 1.00 0.00 H +HETATM 29 H11 UNL 1 0.871 0.761 0.849 1.00 0.00 H +HETATM 30 H12 UNL 1 0.070 -1.948 2.058 1.00 0.00 H +HETATM 31 H13 UNL 1 -0.721 -0.401 2.279 1.00 0.00 H +HETATM 32 H14 UNL 1 2.125 -1.045 3.172 1.00 0.00 H +HETATM 33 H15 UNL 1 1.315 0.509 3.387 1.00 0.00 H +HETATM 34 H16 UNL 1 -0.439 -0.596 4.789 1.00 0.00 H +HETATM 35 H17 UNL 1 0.375 -2.158 4.571 1.00 0.00 H +HETATM 36 H18 UNL 1 1.185 -0.849 5.450 1.00 0.00 H +HETATM 37 H19 UNL 1 1.895 -1.874 -1.200 1.00 0.00 H +HETATM 38 H20 UNL 1 0.388 -2.269 -2.040 1.00 0.00 H +HETATM 39 H21 UNL 1 1.181 -3.165 0.811 1.00 0.00 H +HETATM 40 H22 UNL 1 1.473 -4.054 -0.646 1.00 0.00 H +HETATM 41 H23 UNL 1 -1.279 -3.495 0.522 1.00 0.00 H +HETATM 42 H24 UNL 1 -1.022 -4.139 -1.103 1.00 0.00 H +HETATM 43 H25 UNL 1 0.212 -6.075 -0.117 1.00 0.00 H +HETATM 44 H26 UNL 1 -0.017 -5.395 1.506 1.00 0.00 H +HETATM 45 H27 UNL 1 -1.417 -5.931 0.561 1.00 0.00 H +HETATM 46 H28 UNL 1 0.090 1.285 -1.202 1.00 0.00 H +HETATM 47 H29 UNL 1 -0.063 0.054 -2.490 1.00 0.00 H +HETATM 48 H30 UNL 1 2.362 -0.301 -2.502 1.00 0.00 H +HETATM 49 H31 UNL 1 2.578 0.617 -1.011 1.00 0.00 H +HETATM 50 H32 UNL 1 3.308 1.941 -2.878 1.00 0.00 H +HETATM 51 H33 UNL 1 1.884 2.698 -2.173 1.00 0.00 H +HETATM 52 H34 UNL 1 1.863 0.931 -4.682 1.00 0.00 H +HETATM 53 H35 UNL 1 1.844 2.703 -4.671 1.00 0.00 H +HETATM 54 H36 UNL 1 0.468 1.808 -4.017 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 22 23 +CONECT 3 4 24 25 +CONECT 4 5 26 27 +CONECT 5 6 10 14 +CONECT 6 7 28 29 +CONECT 7 8 30 31 +CONECT 8 9 32 33 +CONECT 9 34 35 36 +CONECT 10 11 37 38 +CONECT 11 12 39 40 +CONECT 12 13 41 42 +CONECT 13 43 44 45 +CONECT 14 15 46 47 +CONECT 15 16 48 49 +CONECT 16 17 50 51 +CONECT 17 52 53 54 +END diff --git a/structures_3d/NHGXDBSUJJNIRV-UHFFFAOYSA-M.sdf b/structures_3d/NHGXDBSUJJNIRV-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d531919e373dde2ab3852da0b123683b92d5b93a --- /dev/null +++ b/structures_3d/NHGXDBSUJJNIRV-UHFFFAOYSA-M.sdf @@ -0,0 +1,112 @@ + + RDKit 3D + + 54 52 0 0 0 0 0 0 0 0999 V2000 + -3.0772 2.4976 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1491 1.3109 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2197 0.3289 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3484 -0.9325 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1974 -0.7622 -0.5085 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8794 -0.3332 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2490 -0.8727 2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1460 -0.5714 3.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5279 -1.0742 4.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8322 -2.0851 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7701 -3.3445 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5804 -4.0531 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4387 -5.4454 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4945 0.3475 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9791 0.5469 -1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2270 1.8231 -2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5590 1.8100 -4.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0209 3.1855 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7988 3.0497 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1166 2.1699 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4447 0.8072 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1342 1.6909 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2601 -0.0188 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0394 0.8484 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6229 -1.5848 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5841 -1.4614 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9261 -0.6502 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8714 0.7614 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0700 -1.9480 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7208 -0.4008 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1249 -1.0453 3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3147 0.5090 3.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4393 -0.5959 4.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3750 -2.1577 4.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1851 -0.8495 5.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8954 -1.8740 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3880 -2.2689 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1808 -3.1655 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4729 -4.0541 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2785 -3.4953 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0219 -4.1394 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2124 -6.0753 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0174 -5.3950 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4174 -5.9314 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0897 1.2853 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0625 0.0540 -2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3617 -0.3014 -2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5777 0.6167 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3081 1.9414 -2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8838 2.6976 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8627 0.9312 -4.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8444 2.7026 -4.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4685 1.8077 -4.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 5 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 5 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 2 23 1 0 + 3 24 1 0 + 3 25 1 0 + 4 26 1 0 + 4 27 1 0 + 6 28 1 0 + 6 29 1 0 + 7 30 1 0 + 7 31 1 0 + 8 32 1 0 + 8 33 1 0 + 9 34 1 0 + 9 35 1 0 + 9 36 1 0 + 10 37 1 0 + 10 38 1 0 + 11 39 1 0 + 11 40 1 0 + 12 41 1 0 + 12 42 1 0 + 13 43 1 0 + 13 44 1 0 + 13 45 1 0 + 14 46 1 0 + 14 47 1 0 + 15 48 1 0 + 15 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 17 53 1 0 + 17 54 1 0 +M CHG 2 5 1 18 -1 +M END diff --git a/structures_3d/NHGXDBSUJJNIRV-UHFFFAOYSA-M.xyz b/structures_3d/NHGXDBSUJJNIRV-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a7ac55f46acb83db1570518c49f1921c9b051f3f --- /dev/null +++ b/structures_3d/NHGXDBSUJJNIRV-UHFFFAOYSA-M.xyz @@ -0,0 +1,56 @@ +54 + +C -3.077187 2.497553 0.411774 +C -2.149054 1.310931 0.632895 +C -2.219702 0.328937 -0.533498 +C -1.348386 -0.932526 -0.420049 +N 0.197414 -0.762206 -0.508539 +C 0.879352 -0.333222 0.818793 +C 0.249023 -0.872733 2.104495 +C 1.145969 -0.571388 3.309141 +C 0.527867 -1.074213 4.604263 +C 0.832195 -2.085051 -1.054211 +C 0.770126 -3.344537 -0.185561 +C -0.580443 -4.053074 -0.104066 +C -0.438738 -5.445443 0.497049 +C 0.494474 0.347484 -1.592820 +C 1.979121 0.546926 -1.923967 +C 2.226982 1.823082 -2.738051 +C 1.559021 1.810005 -4.104531 +Cl -4.990559 0.713629 -2.431906 +H -3.020911 3.185470 1.261261 +H -2.798750 3.049749 -0.491539 +H -4.116605 2.169943 0.308673 +H -2.444650 0.807230 1.559116 +H -1.134157 1.690941 0.767191 +H -3.260066 -0.018763 -0.603833 +H -2.039401 0.848420 -1.480801 +H -1.622856 -1.584753 -1.257738 +H -1.584123 -1.461429 0.502635 +H 1.926067 -0.650223 0.747859 +H 0.871383 0.761423 0.849422 +H 0.069996 -1.948036 2.058277 +H -0.720835 -0.400752 2.279072 +H 2.124883 -1.045349 3.171839 +H 1.314749 0.509034 3.386789 +H -0.439331 -0.595944 4.788956 +H 0.375047 -2.157683 4.571107 +H 1.185055 -0.849477 5.450111 +H 1.895448 -1.873992 -1.200133 +H 0.388013 -2.268913 -2.039821 +H 1.180787 -3.165496 0.811013 +H 1.472905 -4.054130 -0.645949 +H -1.278520 -3.495292 0.521769 +H -1.021854 -4.139429 -1.103171 +H 0.212358 -6.075345 -0.117457 +H -0.017400 -5.395006 1.506216 +H -1.417419 -5.931448 0.560804 +H 0.089684 1.285259 -1.201646 +H -0.062541 0.053988 -2.489793 +H 2.361716 -0.301414 -2.501532 +H 2.577675 0.616713 -1.010503 +H 3.308114 1.941369 -2.878300 +H 1.883759 2.697582 -2.172989 +H 1.862653 0.931161 -4.681991 +H 1.844412 2.702563 -4.670524 +H 0.468458 1.807696 -4.017491 diff --git a/structures_3d/NHNBFGGVMKEFGY-UHFFFAOYSA-N.pdb b/structures_3d/NHNBFGGVMKEFGY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c5f536f0367a3c582cb2d8c93b0cee9e74d73dd --- /dev/null +++ b/structures_3d/NHNBFGGVMKEFGY-UHFFFAOYSA-N.pdb @@ -0,0 +1,6 @@ +HETATM 1 N1 UNL 1 0.000 0.000 0.096 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -0.265 0.998 0.786 1.00 0.00 O +HETATM 3 O2 UNL 1 -0.904 -0.584 -0.525 1.00 0.00 O1- +HETATM 4 O3 UNL 1 1.169 -0.414 0.027 1.00 0.00 O1- +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/NHNBFGGVMKEFGY-UHFFFAOYSA-N.sdf b/structures_3d/NHNBFGGVMKEFGY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bc451cb751e59c2ac508b49fc1b8fba7057f6865 --- /dev/null +++ b/structures_3d/NHNBFGGVMKEFGY-UHFFFAOYSA-N.sdf @@ -0,0 +1,13 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2653 0.9981 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9037 -0.5837 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1689 -0.4145 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 3 1 1 3 -1 4 -1 +M END diff --git a/structures_3d/NHNBFGGVMKEFGY-UHFFFAOYSA-N.xyz b/structures_3d/NHNBFGGVMKEFGY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..763a27c1a3234ea5fd0db2a7ee5bbf3db18d7a5e --- /dev/null +++ b/structures_3d/NHNBFGGVMKEFGY-UHFFFAOYSA-N.xyz @@ -0,0 +1,6 @@ +4 + +N 0.000000 0.000000 0.096019 +O -0.265293 0.998148 0.786191 +O -0.903657 -0.583656 -0.525083 +O 1.168950 -0.414492 0.026948 diff --git a/structures_3d/NHPZEDLDFPGIPN-UHFFFAOYSA-N.pdb b/structures_3d/NHPZEDLDFPGIPN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8cf127a264268a8a7a99bff88dcddd6c448941b --- /dev/null +++ b/structures_3d/NHPZEDLDFPGIPN-UHFFFAOYSA-N.pdb @@ -0,0 +1,60 @@ +HETATM 1 N1 UNL 1 5.067 0.323 1.198 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 4.872 -0.405 -0.061 1.00 0.00 C +HETATM 3 C2 UNL 1 4.214 -1.771 0.152 1.00 0.00 C +HETATM 4 C3 UNL 1 3.032 -1.870 1.124 1.00 0.00 C +HETATM 5 C4 UNL 1 1.649 -1.470 0.597 1.00 0.00 C +HETATM 6 C5 UNL 1 1.499 -0.147 -0.159 1.00 0.00 C +HETATM 7 C6 UNL 1 1.845 1.138 0.669 1.00 0.00 C +HETATM 8 O1 UNL 1 1.218 2.180 0.326 1.00 0.00 O +HETATM 9 O2 UNL 1 2.787 1.017 1.513 1.00 0.00 O1- +HETATM 10 N2 UNL 1 0.149 -0.054 -0.745 1.00 0.00 N +HETATM 11 C7 UNL 1 -0.222 -0.724 -1.885 1.00 0.00 C +HETATM 12 O3 UNL 1 0.506 -1.528 -2.461 1.00 0.00 O +HETATM 13 C8 UNL 1 -1.630 -0.386 -2.390 1.00 0.00 C +HETATM 14 N3 UNL 1 -2.376 0.426 -1.450 1.00 0.00 N +HETATM 15 C9 UNL 1 -2.950 1.640 -1.772 1.00 0.00 C +HETATM 16 O4 UNL 1 -2.960 2.116 -2.903 1.00 0.00 O +HETATM 17 C10 UNL 1 -3.624 2.339 -0.589 1.00 0.00 C +HETATM 18 N4 UNL 1 -4.842 1.634 -0.213 1.00 0.00 N +HETATM 19 C11 UNL 1 -4.800 0.524 0.583 1.00 0.00 C +HETATM 20 O5 UNL 1 -3.761 0.070 1.040 1.00 0.00 O +HETATM 21 C12 UNL 1 -6.139 -0.112 0.828 1.00 0.00 C +HETATM 22 H1 UNL 1 5.526 1.229 1.067 1.00 0.00 H +HETATM 23 H2 UNL 1 5.487 -0.203 1.963 1.00 0.00 H +HETATM 24 H3 UNL 1 4.105 0.619 1.549 1.00 0.00 H +HETATM 25 H4 UNL 1 5.865 -0.531 -0.507 1.00 0.00 H +HETATM 26 H5 UNL 1 4.296 0.250 -0.722 1.00 0.00 H +HETATM 27 H6 UNL 1 3.915 -2.169 -0.827 1.00 0.00 H +HETATM 28 H7 UNL 1 4.994 -2.452 0.527 1.00 0.00 H +HETATM 29 H8 UNL 1 2.946 -2.926 1.412 1.00 0.00 H +HETATM 30 H9 UNL 1 3.251 -1.358 2.062 1.00 0.00 H +HETATM 31 H10 UNL 1 1.307 -2.282 -0.048 1.00 0.00 H +HETATM 32 H11 UNL 1 0.960 -1.471 1.449 1.00 0.00 H +HETATM 33 H12 UNL 1 2.179 -0.151 -1.017 1.00 0.00 H +HETATM 34 H13 UNL 1 -0.289 0.855 -0.588 1.00 0.00 H +HETATM 35 H14 UNL 1 -2.181 -1.324 -2.504 1.00 0.00 H +HETATM 36 H15 UNL 1 -1.547 0.116 -3.356 1.00 0.00 H +HETATM 37 H16 UNL 1 -2.437 0.094 -0.481 1.00 0.00 H +HETATM 38 H17 UNL 1 -3.902 3.360 -0.889 1.00 0.00 H +HETATM 39 H18 UNL 1 -2.937 2.386 0.259 1.00 0.00 H +HETATM 40 H19 UNL 1 -5.673 1.813 -0.770 1.00 0.00 H +HETATM 41 H20 UNL 1 -6.959 0.586 0.614 1.00 0.00 H +HETATM 42 H21 UNL 1 -6.199 -0.391 1.879 1.00 0.00 H +HETATM 43 H22 UNL 1 -6.240 -0.992 0.203 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 25 26 +CONECT 3 4 27 28 +CONECT 4 5 29 30 +CONECT 5 6 31 32 +CONECT 6 7 10 33 +CONECT 7 8 8 9 +CONECT 10 11 34 +CONECT 11 12 12 13 +CONECT 13 14 35 36 +CONECT 14 15 37 +CONECT 15 16 16 17 +CONECT 17 18 38 39 +CONECT 18 19 40 +CONECT 19 20 20 21 +CONECT 21 41 42 43 +END diff --git a/structures_3d/NHPZEDLDFPGIPN-UHFFFAOYSA-N.sdf b/structures_3d/NHPZEDLDFPGIPN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..06d551a92bfe49c9ed5baf2d8bed62d9701762e4 --- /dev/null +++ b/structures_3d/NHPZEDLDFPGIPN-UHFFFAOYSA-N.sdf @@ -0,0 +1,91 @@ + + RDKit 3D + + 43 42 0 0 0 0 0 0 0 0999 V2000 + 5.0674 0.3235 1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8719 -0.4053 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2140 -1.7710 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0324 -1.8704 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6489 -1.4704 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4992 -0.1469 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8454 1.1377 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2180 2.1805 0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7868 1.0171 1.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1493 -0.0538 -0.7455 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2222 -0.7242 -1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5056 -1.5280 -2.4613 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6300 -0.3865 -2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3756 0.4262 -1.4498 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9500 1.6399 -1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9600 2.1163 -2.9034 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6244 2.3390 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8425 1.6337 -0.2128 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8005 0.5237 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7606 0.0697 1.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1387 -0.1115 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5265 1.2287 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4866 -0.2026 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1049 0.6193 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8647 -0.5312 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2960 0.2503 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9153 -2.1693 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9944 -2.4516 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9459 -2.9256 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2511 -1.3584 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3067 -2.2819 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9598 -1.4709 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1789 -0.1511 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2892 0.8555 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1815 -1.3236 -2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5473 0.1158 -3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4369 0.0943 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9020 3.3602 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9366 2.3865 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6732 1.8134 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9592 0.5856 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1989 -0.3906 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2402 -0.9921 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 2 25 1 0 + 2 26 1 0 + 3 27 1 0 + 3 28 1 0 + 4 29 1 0 + 4 30 1 0 + 5 31 1 0 + 5 32 1 0 + 6 33 1 0 + 10 34 1 0 + 13 35 1 0 + 13 36 1 0 + 14 37 1 0 + 17 38 1 0 + 17 39 1 0 + 18 40 1 0 + 21 41 1 0 + 21 42 1 0 + 21 43 1 0 +M CHG 2 1 1 9 -1 +M END diff --git a/structures_3d/NHPZEDLDFPGIPN-UHFFFAOYSA-N.xyz b/structures_3d/NHPZEDLDFPGIPN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..aa78e9ecf3a4f5d81a0a6b2e4990196242e581ec --- /dev/null +++ b/structures_3d/NHPZEDLDFPGIPN-UHFFFAOYSA-N.xyz @@ -0,0 +1,45 @@ +43 + +N 5.067446 0.323459 1.197511 +C 4.871901 -0.405294 -0.061430 +C 4.213968 -1.771028 0.151682 +C 3.032427 -1.870397 1.123967 +C 1.648859 -1.470388 0.597111 +C 1.499163 -0.146875 -0.158785 +C 1.845382 1.137689 0.668755 +O 1.218032 2.180495 0.326040 +O 2.786841 1.017127 1.512902 +N 0.149299 -0.053764 -0.745496 +C -0.222167 -0.724175 -1.884850 +O 0.505575 -1.527951 -2.461344 +C -1.630047 -0.386490 -2.390273 +N -2.375596 0.426204 -1.449824 +C -2.949965 1.639873 -1.772160 +O -2.959965 2.116279 -2.903419 +C -3.624391 2.338987 -0.588592 +N -4.842455 1.633695 -0.212808 +C -4.800472 0.523718 0.582794 +O -3.760647 0.069735 1.040148 +C -6.138686 -0.111501 0.828047 +H 5.526473 1.228724 1.066583 +H 5.486600 -0.202633 1.963161 +H 4.104880 0.619318 1.549168 +H 5.864710 -0.531164 -0.507281 +H 4.295968 0.250324 -0.721618 +H 3.915342 -2.169283 -0.826853 +H 4.994438 -2.451628 0.527006 +H 2.945863 -2.925609 1.411638 +H 3.251056 -1.358391 2.061655 +H 1.306699 -2.281918 -0.047655 +H 0.959753 -1.470919 1.449030 +H 2.178911 -0.151060 -1.016824 +H -0.289244 0.855451 -0.587639 +H -2.181486 -1.323639 -2.503826 +H -1.547329 0.115801 -3.356406 +H -2.436894 0.094326 -0.481421 +H -3.902038 3.360206 -0.889120 +H -2.936585 2.386470 0.259472 +H -5.673226 1.813375 -0.770325 +H -6.959248 0.585571 0.614462 +H -6.198939 -0.390617 1.879361 +H -6.240205 -0.992102 0.203180 diff --git a/structures_3d/NHXLMOGPVYXJNR-ATOGVRKGSA-N.pdb b/structures_3d/NHXLMOGPVYXJNR-ATOGVRKGSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aa405b50bb2fc2146f7884ece3a4d2389e3c437c --- /dev/null +++ b/structures_3d/NHXLMOGPVYXJNR-ATOGVRKGSA-N.pdb @@ -0,0 +1,319 @@ +HETATM 1 C1 UNL 1 -10.539 3.333 1.005 1.00 0.00 C +HETATM 2 C2 UNL 1 -9.216 2.833 1.581 1.00 0.00 C +HETATM 3 C3 UNL 1 -8.197 2.475 0.482 1.00 0.00 C +HETATM 4 C4 UNL 1 -6.754 2.638 0.993 1.00 0.00 C +HETATM 5 O1 UNL 1 -6.003 1.669 1.167 1.00 0.00 O +HETATM 6 N1 UNL 1 -6.363 3.924 1.272 1.00 0.00 N +HETATM 7 C5 UNL 1 -5.002 4.245 1.698 1.00 0.00 C +HETATM 8 C6 UNL 1 -4.470 5.374 0.802 1.00 0.00 C +HETATM 9 O2 UNL 1 -5.185 6.032 0.045 1.00 0.00 O +HETATM 10 N2 UNL 1 -3.111 5.551 0.846 1.00 0.00 N +HETATM 11 C7 UNL 1 -2.386 6.540 0.043 1.00 0.00 C +HETATM 12 C8 UNL 1 -0.945 6.513 0.604 1.00 0.00 C +HETATM 13 O3 UNL 1 -0.701 5.987 1.691 1.00 0.00 O +HETATM 14 N3 UNL 1 0.023 7.154 -0.133 1.00 0.00 N +HETATM 15 C9 UNL 1 1.484 6.995 0.030 1.00 0.00 C +HETATM 16 C10 UNL 1 2.040 6.988 -1.415 1.00 0.00 C +HETATM 17 O4 UNL 1 1.304 7.167 -2.389 1.00 0.00 O +HETATM 18 N4 UNL 1 3.391 6.777 -1.538 1.00 0.00 N +HETATM 19 C11 UNL 1 4.041 6.636 -2.860 1.00 0.00 C +HETATM 20 C12 UNL 1 5.222 5.674 -2.733 1.00 0.00 C +HETATM 21 S1 UNL 1 5.666 4.824 -4.285 1.00 0.00 S +HETATM 22 S2 UNL 1 7.518 4.019 -3.834 1.00 0.00 S +HETATM 23 C13 UNL 1 7.150 2.358 -3.141 1.00 0.00 C +HETATM 24 C14 UNL 1 6.741 2.286 -1.664 1.00 0.00 C +HETATM 25 C15 UNL 1 6.610 0.824 -1.142 1.00 0.00 C +HETATM 26 O5 UNL 1 6.725 0.574 0.062 1.00 0.00 O +HETATM 27 N5 UNL 1 6.409 -0.182 -2.068 1.00 0.00 N +HETATM 28 C16 UNL 1 6.612 -1.573 -1.665 1.00 0.00 C +HETATM 29 C17 UNL 1 5.277 -2.267 -1.291 1.00 0.00 C +HETATM 30 O6 UNL 1 4.170 -1.789 -1.526 1.00 0.00 O +HETATM 31 N6 UNL 1 5.438 -3.511 -0.703 1.00 0.00 N +HETATM 32 C18 UNL 1 4.469 -4.123 0.212 1.00 0.00 C +HETATM 33 C19 UNL 1 3.018 -4.470 -0.206 1.00 0.00 C +HETATM 34 O7 UNL 1 2.263 -5.063 0.566 1.00 0.00 O +HETATM 35 N7 UNL 1 2.630 -4.126 -1.476 1.00 0.00 N +HETATM 36 C20 UNL 1 1.739 -4.979 -2.274 1.00 0.00 C +HETATM 37 C21 UNL 1 0.335 -5.323 -1.705 1.00 0.00 C +HETATM 38 O8 UNL 1 -0.353 -6.242 -2.157 1.00 0.00 O +HETATM 39 N8 UNL 1 -0.159 -4.420 -0.796 1.00 0.00 N +HETATM 40 C22 UNL 1 -1.432 -4.595 -0.099 1.00 0.00 C +HETATM 41 C23 UNL 1 -2.018 -3.187 0.162 1.00 0.00 C +HETATM 42 O9 UNL 1 -1.309 -2.185 0.256 1.00 0.00 O +HETATM 43 N9 UNL 1 -3.386 -3.139 0.333 1.00 0.00 N +HETATM 44 C24 UNL 1 -4.109 -1.867 0.433 1.00 0.00 C +HETATM 45 C25 UNL 1 -5.471 -2.012 -0.282 1.00 0.00 C +HETATM 46 O10 UNL 1 -5.958 -3.115 -0.537 1.00 0.00 O +HETATM 47 N10 UNL 1 -6.078 -0.825 -0.629 1.00 0.00 N +HETATM 48 C26 UNL 1 -7.408 -0.777 -1.247 1.00 0.00 C +HETATM 49 C27 UNL 1 -7.839 0.705 -1.179 1.00 0.00 C +HETATM 50 O11 UNL 1 -7.640 1.517 -2.080 1.00 0.00 O +HETATM 51 N11 UNL 1 -8.335 1.076 0.062 1.00 0.00 N +HETATM 52 C28 UNL 1 -7.422 -1.299 -2.694 1.00 0.00 C +HETATM 53 C29 UNL 1 -8.857 -1.408 -3.215 1.00 0.00 C +HETATM 54 C30 UNL 1 -8.921 -2.043 -4.607 1.00 0.00 C +HETATM 55 C31 UNL 1 -10.364 -2.058 -5.119 1.00 0.00 C +HETATM 56 N12 UNL 1 -10.460 -2.681 -6.433 1.00 0.00 N +HETATM 57 C32 UNL 1 -4.217 -1.341 1.876 1.00 0.00 C +HETATM 58 C33 UNL 1 -5.402 -1.827 2.667 1.00 0.00 C +HETATM 59 C34 UNL 1 -6.508 -1.068 3.018 1.00 0.00 C +HETATM 60 N13 UNL 1 -7.373 -1.851 3.725 1.00 0.00 N +HETATM 61 C35 UNL 1 -6.849 -3.109 3.892 1.00 0.00 C +HETATM 62 C36 UNL 1 -7.377 -4.224 4.552 1.00 0.00 C +HETATM 63 C37 UNL 1 -6.599 -5.385 4.580 1.00 0.00 C +HETATM 64 C38 UNL 1 -5.344 -5.422 3.984 1.00 0.00 C +HETATM 65 C39 UNL 1 -4.839 -4.299 3.321 1.00 0.00 C +HETATM 66 C40 UNL 1 -5.603 -3.119 3.260 1.00 0.00 C +HETATM 67 C41 UNL 1 -1.258 -5.296 1.260 1.00 0.00 C +HETATM 68 C42 UNL 1 -0.988 -6.780 1.280 1.00 0.00 C +HETATM 69 C43 UNL 1 -1.717 -7.673 0.486 1.00 0.00 C +HETATM 70 C44 UNL 1 -1.527 -9.054 0.610 1.00 0.00 C +HETATM 71 C45 UNL 1 -0.619 -9.560 1.541 1.00 0.00 C +HETATM 72 C46 UNL 1 0.103 -8.682 2.345 1.00 0.00 C +HETATM 73 C47 UNL 1 -0.083 -7.303 2.219 1.00 0.00 C +HETATM 74 C48 UNL 1 2.450 -6.208 -2.895 1.00 0.00 C +HETATM 75 C49 UNL 1 3.298 -7.056 -1.965 1.00 0.00 C +HETATM 76 C50 UNL 1 2.737 -7.698 -0.856 1.00 0.00 C +HETATM 77 C51 UNL 1 3.537 -8.427 0.027 1.00 0.00 C +HETATM 78 C52 UNL 1 4.908 -8.548 -0.211 1.00 0.00 C +HETATM 79 C53 UNL 1 5.470 -7.964 -1.341 1.00 0.00 C +HETATM 80 C54 UNL 1 4.671 -7.215 -2.212 1.00 0.00 C +HETATM 81 C55 UNL 1 4.462 -3.484 1.601 1.00 0.00 C +HETATM 82 C56 UNL 1 5.724 -3.707 2.411 1.00 0.00 C +HETATM 83 O12 UNL 1 6.138 -2.888 3.226 1.00 0.00 O +HETATM 84 N14 UNL 1 6.385 -4.897 2.257 1.00 0.00 N +HETATM 85 C57 UNL 1 7.398 -2.335 -2.748 1.00 0.00 C +HETATM 86 C58 UNL 1 8.802 -1.732 -2.938 1.00 0.00 C +HETATM 87 C59 UNL 1 9.692 -2.518 -3.906 1.00 0.00 C +HETATM 88 C60 UNL 1 10.292 -3.770 -3.271 1.00 0.00 C +HETATM 89 N15 UNL 1 11.118 -4.472 -4.242 1.00 0.00 N +HETATM 90 N16 UNL 1 7.774 2.807 -0.753 1.00 0.00 N +HETATM 91 C61 UNL 1 7.771 4.067 -0.196 1.00 0.00 C +HETATM 92 O13 UNL 1 7.020 4.971 -0.545 1.00 0.00 O +HETATM 93 C62 UNL 1 8.824 4.238 0.891 1.00 0.00 C +HETATM 94 N17 UNL 1 8.556 3.284 1.958 1.00 0.00 N +HETATM 95 C63 UNL 1 9.530 2.973 2.886 1.00 0.00 C +HETATM 96 O14 UNL 1 10.710 3.278 2.726 1.00 0.00 O +HETATM 97 C64 UNL 1 9.026 2.180 4.127 1.00 0.00 C +HETATM 98 C65 UNL 1 7.919 2.932 4.859 1.00 0.00 C +HETATM 99 N18 UNL 1 10.147 1.971 5.070 1.00 0.00 N +HETATM 100 C66 UNL 1 4.532 8.019 -3.291 1.00 0.00 C +HETATM 101 O15 UNL 1 4.973 8.883 -2.544 1.00 0.00 O +HETATM 102 O16 UNL 1 4.462 8.218 -4.621 1.00 0.00 O +HETATM 103 C67 UNL 1 1.939 5.715 0.761 1.00 0.00 C +HETATM 104 O17 UNL 1 1.837 5.871 2.173 1.00 0.00 O +HETATM 105 C68 UNL 1 -2.424 6.275 -1.495 1.00 0.00 C +HETATM 106 C69 UNL 1 -2.842 7.535 -2.251 1.00 0.00 C +HETATM 107 O18 UNL 1 -3.314 5.221 -1.875 1.00 0.00 O +HETATM 108 C70 UNL 1 -4.904 4.563 3.194 1.00 0.00 C +HETATM 109 C71 UNL 1 -5.693 5.769 3.645 1.00 0.00 C +HETATM 110 C72 UNL 1 -5.081 7.029 3.739 1.00 0.00 C +HETATM 111 C73 UNL 1 -5.813 8.146 4.158 1.00 0.00 C +HETATM 112 C74 UNL 1 -7.159 8.013 4.485 1.00 0.00 C +HETATM 113 C75 UNL 1 -7.779 6.766 4.399 1.00 0.00 C +HETATM 114 C76 UNL 1 -7.049 5.653 3.988 1.00 0.00 C +HETATM 115 O19 UNL 1 -9.490 1.692 2.417 1.00 0.00 O +HETATM 116 H1 UNL 1 -10.401 4.253 0.430 1.00 0.00 H +HETATM 117 H2 UNL 1 -11.245 3.519 1.817 1.00 0.00 H +HETATM 118 H3 UNL 1 -10.998 2.574 0.360 1.00 0.00 H +HETATM 119 H4 UNL 1 -8.825 3.608 2.238 1.00 0.00 H +HETATM 120 H5 UNL 1 -8.300 3.140 -0.388 1.00 0.00 H +HETATM 121 H6 UNL 1 -6.914 4.716 0.939 1.00 0.00 H +HETATM 122 H7 UNL 1 -4.365 3.372 1.500 1.00 0.00 H +HETATM 123 H8 UNL 1 -2.550 5.016 1.501 1.00 0.00 H +HETATM 124 H9 UNL 1 -2.811 7.521 0.281 1.00 0.00 H +HETATM 125 H10 UNL 1 -0.229 7.564 -1.025 1.00 0.00 H +HETATM 126 H11 UNL 1 1.844 7.893 0.543 1.00 0.00 H +HETATM 127 H12 UNL 1 3.991 7.080 -0.779 1.00 0.00 H +HETATM 128 H13 UNL 1 3.288 6.280 -3.571 1.00 0.00 H +HETATM 129 H14 UNL 1 4.959 4.887 -2.016 1.00 0.00 H +HETATM 130 H15 UNL 1 6.105 6.215 -2.361 1.00 0.00 H +HETATM 131 H16 UNL 1 6.387 1.897 -3.775 1.00 0.00 H +HETATM 132 H17 UNL 1 8.064 1.775 -3.289 1.00 0.00 H +HETATM 133 H18 UNL 1 5.792 2.793 -1.474 1.00 0.00 H +HETATM 134 H19 UNL 1 5.768 -0.011 -2.833 1.00 0.00 H +HETATM 135 H20 UNL 1 7.219 -1.589 -0.747 1.00 0.00 H +HETATM 136 H21 UNL 1 6.395 -3.763 -0.478 1.00 0.00 H +HETATM 137 H22 UNL 1 4.881 -5.134 0.302 1.00 0.00 H +HETATM 138 H23 UNL 1 3.254 -3.497 -1.979 1.00 0.00 H +HETATM 139 H24 UNL 1 1.483 -4.330 -3.128 1.00 0.00 H +HETATM 140 H25 UNL 1 0.497 -3.754 -0.395 1.00 0.00 H +HETATM 141 H26 UNL 1 -2.124 -5.138 -0.750 1.00 0.00 H +HETATM 142 H27 UNL 1 -3.959 -3.958 0.141 1.00 0.00 H +HETATM 143 H28 UNL 1 -3.524 -1.140 -0.149 1.00 0.00 H +HETATM 144 H29 UNL 1 -5.677 0.050 -0.281 1.00 0.00 H +HETATM 145 H30 UNL 1 -8.080 -1.383 -0.623 1.00 0.00 H +HETATM 146 H31 UNL 1 -8.144 0.403 0.804 1.00 0.00 H +HETATM 147 H32 UNL 1 -6.831 -0.643 -3.345 1.00 0.00 H +HETATM 148 H33 UNL 1 -6.948 -2.287 -2.742 1.00 0.00 H +HETATM 149 H34 UNL 1 -9.315 -0.412 -3.250 1.00 0.00 H +HETATM 150 H35 UNL 1 -9.455 -2.010 -2.521 1.00 0.00 H +HETATM 151 H36 UNL 1 -8.531 -3.070 -4.558 1.00 0.00 H +HETATM 152 H37 UNL 1 -8.284 -1.481 -5.300 1.00 0.00 H +HETATM 153 H38 UNL 1 -11.006 -2.603 -4.419 1.00 0.00 H +HETATM 154 H39 UNL 1 -10.748 -1.034 -5.183 1.00 0.00 H +HETATM 155 H40 UNL 1 -9.853 -2.188 -7.089 1.00 0.00 H +HETATM 156 H41 UNL 1 -10.096 -3.635 -6.383 1.00 0.00 H +HETATM 157 H42 UNL 1 -3.299 -1.570 2.430 1.00 0.00 H +HETATM 158 H43 UNL 1 -4.269 -0.246 1.832 1.00 0.00 H +HETATM 159 H44 UNL 1 -6.749 -0.035 2.825 1.00 0.00 H +HETATM 160 H45 UNL 1 -8.259 -1.548 4.102 1.00 0.00 H +HETATM 161 H46 UNL 1 -8.355 -4.196 5.020 1.00 0.00 H +HETATM 162 H47 UNL 1 -6.977 -6.270 5.089 1.00 0.00 H +HETATM 163 H48 UNL 1 -4.746 -6.332 4.025 1.00 0.00 H +HETATM 164 H49 UNL 1 -3.854 -4.330 2.869 1.00 0.00 H +HETATM 165 H50 UNL 1 -0.464 -4.772 1.815 1.00 0.00 H +HETATM 166 H51 UNL 1 -2.160 -5.150 1.859 1.00 0.00 H +HETATM 167 H52 UNL 1 -2.448 -7.322 -0.239 1.00 0.00 H +HETATM 168 H53 UNL 1 -2.096 -9.740 -0.014 1.00 0.00 H +HETATM 169 H54 UNL 1 -0.483 -10.634 1.645 1.00 0.00 H +HETATM 170 H55 UNL 1 0.804 -9.067 3.079 1.00 0.00 H +HETATM 171 H56 UNL 1 0.485 -6.631 2.859 1.00 0.00 H +HETATM 172 H57 UNL 1 1.730 -6.869 -3.396 1.00 0.00 H +HETATM 173 H58 UNL 1 3.102 -5.832 -3.699 1.00 0.00 H +HETATM 174 H59 UNL 1 1.671 -7.613 -0.644 1.00 0.00 H +HETATM 175 H60 UNL 1 3.086 -8.887 0.899 1.00 0.00 H +HETATM 176 H61 UNL 1 5.524 -9.122 0.476 1.00 0.00 H +HETATM 177 H62 UNL 1 6.528 -8.093 -1.549 1.00 0.00 H +HETATM 178 H63 UNL 1 5.129 -6.773 -3.094 1.00 0.00 H +HETATM 179 H64 UNL 1 4.291 -2.401 1.521 1.00 0.00 H +HETATM 180 H65 UNL 1 3.646 -3.892 2.218 1.00 0.00 H +HETATM 181 H66 UNL 1 5.871 -5.738 2.011 1.00 0.00 H +HETATM 182 H67 UNL 1 7.120 -5.033 2.941 1.00 0.00 H +HETATM 183 H68 UNL 1 6.851 -2.304 -3.698 1.00 0.00 H +HETATM 184 H69 UNL 1 7.485 -3.390 -2.472 1.00 0.00 H +HETATM 185 H70 UNL 1 9.305 -1.642 -1.969 1.00 0.00 H +HETATM 186 H71 UNL 1 8.695 -0.716 -3.336 1.00 0.00 H +HETATM 187 H72 UNL 1 10.512 -1.859 -4.223 1.00 0.00 H +HETATM 188 H73 UNL 1 9.127 -2.775 -4.810 1.00 0.00 H +HETATM 189 H74 UNL 1 10.899 -3.505 -2.398 1.00 0.00 H +HETATM 190 H75 UNL 1 9.504 -4.442 -2.923 1.00 0.00 H +HETATM 191 H76 UNL 1 11.548 -5.283 -3.803 1.00 0.00 H +HETATM 192 H77 UNL 1 11.890 -3.873 -4.537 1.00 0.00 H +HETATM 193 H78 UNL 1 8.263 2.112 -0.191 1.00 0.00 H +HETATM 194 H79 UNL 1 8.774 5.251 1.301 1.00 0.00 H +HETATM 195 H80 UNL 1 9.822 4.066 0.470 1.00 0.00 H +HETATM 196 H81 UNL 1 7.587 3.136 2.213 1.00 0.00 H +HETATM 197 H82 UNL 1 8.661 1.207 3.781 1.00 0.00 H +HETATM 198 H83 UNL 1 8.169 3.992 4.988 1.00 0.00 H +HETATM 199 H84 UNL 1 6.981 2.891 4.292 1.00 0.00 H +HETATM 200 H85 UNL 1 7.721 2.496 5.846 1.00 0.00 H +HETATM 201 H86 UNL 1 10.891 1.479 4.561 1.00 0.00 H +HETATM 202 H87 UNL 1 10.562 2.887 5.257 1.00 0.00 H +HETATM 203 H88 UNL 1 4.770 9.138 -4.751 1.00 0.00 H +HETATM 204 H89 UNL 1 1.363 4.841 0.448 1.00 0.00 H +HETATM 205 H90 UNL 1 2.995 5.491 0.564 1.00 0.00 H +HETATM 206 H91 UNL 1 0.874 5.885 2.367 1.00 0.00 H +HETATM 207 H92 UNL 1 -1.442 5.960 -1.857 1.00 0.00 H +HETATM 208 H93 UNL 1 -2.292 8.415 -1.914 1.00 0.00 H +HETATM 209 H94 UNL 1 -3.912 7.715 -2.132 1.00 0.00 H +HETATM 210 H95 UNL 1 -2.665 7.409 -3.322 1.00 0.00 H +HETATM 211 H96 UNL 1 -4.212 5.491 -1.593 1.00 0.00 H +HETATM 212 H97 UNL 1 -3.855 4.706 3.480 1.00 0.00 H +HETATM 213 H98 UNL 1 -5.245 3.693 3.770 1.00 0.00 H +HETATM 214 H99 UNL 1 -4.029 7.154 3.504 1.00 0.00 H +HETATM 215 HA0 UNL 1 -5.327 9.115 4.235 1.00 0.00 H +HETATM 216 HA1 UNL 1 -7.730 8.880 4.808 1.00 0.00 H +HETATM 217 HA2 UNL 1 -8.833 6.664 4.659 1.00 0.00 H +HETATM 218 HA3 UNL 1 -7.542 4.682 3.944 1.00 0.00 H +HETATM 219 HA4 UNL 1 -9.951 1.046 1.853 1.00 0.00 H +CONECT 1 2 116 117 118 +CONECT 2 3 115 119 +CONECT 3 4 51 120 +CONECT 4 5 5 6 +CONECT 6 7 121 +CONECT 7 8 108 122 +CONECT 8 9 9 10 +CONECT 10 11 123 +CONECT 11 12 105 124 +CONECT 12 13 13 14 +CONECT 14 15 125 +CONECT 15 16 103 126 +CONECT 16 17 17 18 +CONECT 18 19 127 +CONECT 19 20 100 128 +CONECT 20 21 129 130 +CONECT 21 22 +CONECT 22 23 +CONECT 23 24 131 132 +CONECT 24 25 90 133 +CONECT 25 26 26 27 +CONECT 27 28 134 +CONECT 28 29 85 135 +CONECT 29 30 30 31 +CONECT 31 32 136 +CONECT 32 33 81 137 +CONECT 33 34 34 35 +CONECT 35 36 138 +CONECT 36 37 74 139 +CONECT 37 38 38 39 +CONECT 39 40 140 +CONECT 40 41 67 141 +CONECT 41 42 42 43 +CONECT 43 44 142 +CONECT 44 45 57 143 +CONECT 45 46 46 47 +CONECT 47 48 144 +CONECT 48 49 52 145 +CONECT 49 50 50 51 +CONECT 51 146 +CONECT 52 53 147 148 +CONECT 53 54 149 150 +CONECT 54 55 151 152 +CONECT 55 56 153 154 +CONECT 56 155 156 +CONECT 57 58 157 158 +CONECT 58 59 59 66 +CONECT 59 60 159 +CONECT 60 61 160 +CONECT 61 62 62 66 +CONECT 62 63 161 +CONECT 63 64 64 162 +CONECT 64 65 163 +CONECT 65 66 66 164 +CONECT 67 68 165 166 +CONECT 68 69 69 73 +CONECT 69 70 167 +CONECT 70 71 71 168 +CONECT 71 72 169 +CONECT 72 73 73 170 +CONECT 73 171 +CONECT 74 75 172 173 +CONECT 75 76 76 80 +CONECT 76 77 174 +CONECT 77 78 78 175 +CONECT 78 79 176 +CONECT 79 80 80 177 +CONECT 80 178 +CONECT 81 82 179 180 +CONECT 82 83 83 84 +CONECT 84 181 182 +CONECT 85 86 183 184 +CONECT 86 87 185 186 +CONECT 87 88 187 188 +CONECT 88 89 189 190 +CONECT 89 191 192 +CONECT 90 91 193 +CONECT 91 92 92 93 +CONECT 93 94 194 195 +CONECT 94 95 196 +CONECT 95 96 96 97 +CONECT 97 98 99 197 +CONECT 98 198 199 200 +CONECT 99 201 202 +CONECT 100 101 101 102 +CONECT 102 203 +CONECT 103 104 204 205 +CONECT 104 206 +CONECT 105 106 107 207 +CONECT 106 208 209 210 +CONECT 107 211 +CONECT 108 109 212 213 +CONECT 109 110 110 114 +CONECT 110 111 214 +CONECT 111 112 112 215 +CONECT 112 113 216 +CONECT 113 114 114 217 +CONECT 114 218 +CONECT 115 219 +END diff --git a/structures_3d/NHXLMOGPVYXJNR-ATOGVRKGSA-N.sdf b/structures_3d/NHXLMOGPVYXJNR-ATOGVRKGSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ba3d9a4d621c6fd5c198157127e9a143293b871b --- /dev/null +++ b/structures_3d/NHXLMOGPVYXJNR-ATOGVRKGSA-N.sdf @@ -0,0 +1,448 @@ + + RDKit 3D + +219224 0 0 0 0 0 0 0 0999 V2000 + -10.5390 3.3328 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2163 2.8334 1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1972 2.4749 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7536 2.6378 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0029 1.6688 1.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3627 3.9241 1.2717 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0015 4.2449 1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4699 5.3739 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1853 6.0316 0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1106 5.5515 0.8457 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3855 6.5399 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9449 6.5126 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7007 5.9872 1.6909 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0234 7.1540 -0.1326 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4844 6.9948 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0397 6.9877 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3037 7.1675 -2.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3913 6.7770 -1.5377 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0410 6.6364 -2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2223 5.6741 -2.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6663 4.8237 -4.2854 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5181 4.0193 -3.8340 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1498 2.3576 -3.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7406 2.2861 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6097 0.8242 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7251 0.5736 0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4088 -0.1818 -2.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6118 -1.5734 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2768 -2.2668 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1702 -1.7887 -1.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4378 -3.5113 -0.7031 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4691 -4.1232 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0176 -4.4702 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2630 -5.0631 0.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6302 -4.1261 -1.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7390 -4.9787 -2.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3349 -5.3228 -1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3533 -6.2419 -2.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1593 -4.4199 -0.7964 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4319 -4.5946 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0176 -3.1873 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3086 -2.1855 0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3858 -3.1386 0.3331 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1085 -1.8666 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4706 -2.0119 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9577 -3.1152 -0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0775 -0.8253 -0.6293 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4079 -0.7771 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8386 0.7049 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6402 1.5166 -2.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3353 1.0763 0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4224 -1.2989 -2.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8572 -1.4077 -3.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9214 -2.0434 -4.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3640 -2.0583 -5.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4601 -2.6813 -6.4333 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2169 -1.3407 1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4017 -1.8269 2.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5083 -1.0680 3.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3730 -1.8511 3.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8486 -3.1092 3.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3768 -4.2241 4.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5990 -5.3852 4.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3435 -5.4220 3.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8387 -4.2991 3.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6035 -3.1188 3.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2576 -5.2962 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9881 -6.7804 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7173 -7.6735 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5267 -9.0543 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6192 -9.5604 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1025 -8.6817 2.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0834 -7.3031 2.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4498 -6.2076 -2.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2982 -7.0559 -1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7368 -7.6976 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5368 -8.4268 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9077 -8.5484 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4701 -7.9635 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6714 -7.2154 -2.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4620 -3.4844 1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7236 -3.7071 2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1383 -2.8876 3.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3848 -4.8966 2.2566 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3982 -2.3352 -2.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8023 -1.7318 -2.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6923 -2.5179 -3.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2922 -3.7699 -3.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1175 -4.4721 -4.2424 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7738 2.8074 -0.7533 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7710 4.0674 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0202 4.9709 -0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8243 4.2380 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5563 3.2839 1.9582 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5300 2.9734 2.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7099 3.2784 2.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0255 2.1802 4.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9186 2.9323 4.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1467 1.9709 5.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5319 8.0186 -3.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9732 8.8826 -2.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4622 8.2176 -4.6215 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9394 5.7146 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8370 5.8714 2.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4244 6.2749 -1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8417 7.5346 -2.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3137 5.2210 -1.8753 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9039 4.5634 3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6932 5.7693 3.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0812 7.0286 3.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8126 8.1461 4.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1591 8.0134 4.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7792 6.7662 4.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0486 5.6528 3.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4904 1.6923 2.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4011 4.2528 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2453 3.5191 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9980 2.5737 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8252 3.6082 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3000 3.1405 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9139 4.7159 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3645 3.3721 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5504 5.0163 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8106 7.5213 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2291 7.5636 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8438 7.8928 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9908 7.0803 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2883 6.2805 -3.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9587 4.8869 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1046 6.2151 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3875 1.8968 -3.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0637 1.7750 -3.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7924 2.7934 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7685 -0.0113 -2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2193 -1.5888 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3955 -3.7632 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8805 -5.1339 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2536 -3.4969 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4832 -4.3303 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4974 -3.7544 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1238 -5.1375 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9585 -3.9575 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5237 -1.1398 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6772 0.0501 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0802 -1.3830 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1439 0.4032 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8313 -0.6427 -3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9478 -2.2871 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3155 -0.4116 -3.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4550 -2.0102 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5308 -3.0695 -4.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2839 -1.4808 -5.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0057 -2.6027 -4.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7481 -1.0337 -5.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8534 -2.1879 -7.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0957 -3.6350 -6.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2995 -1.5704 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2685 -0.2458 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7487 -0.0351 2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2595 -1.5481 4.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3548 -4.1961 5.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9769 -6.2695 5.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7459 -6.3321 4.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8544 -4.3299 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4639 -4.7718 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1599 -5.1500 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4481 -7.3217 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0956 -9.7395 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4832 -10.6340 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8042 -9.0672 3.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4852 -6.6313 2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7301 -6.8695 -3.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1023 -5.8325 -3.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6715 -7.6131 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0863 -8.8869 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5237 -9.1222 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5283 -8.0934 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1292 -6.7731 -3.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2906 -2.4014 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6457 -3.8917 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8706 -5.7375 2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1204 -5.0331 2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8512 -2.3041 -3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4845 -3.3900 -2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3049 -1.6416 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6948 -0.7164 -3.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5123 -1.8589 -4.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1270 -2.7747 -4.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8992 -3.5047 -2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5044 -4.4421 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5482 -5.2834 -3.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8899 -3.8730 -4.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2629 2.1117 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7739 5.2507 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8223 4.0661 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5867 3.1355 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6608 1.2067 3.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1691 3.9922 4.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9814 2.8906 4.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7209 2.4955 5.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8909 1.4793 4.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5620 2.8867 5.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7700 9.1375 -4.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3633 4.8405 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9951 5.4912 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8744 5.8855 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4424 5.9599 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2920 8.4155 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9122 7.7147 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6645 7.4091 -3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2121 5.4906 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8548 4.7062 3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2447 3.6931 3.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0292 7.1537 3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3265 9.1153 4.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7299 8.8801 4.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8327 6.6643 4.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5424 4.6824 3.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9513 1.0462 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 25 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 33 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 2 0 + 37 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 2 0 + 41 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 2 0 + 45 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 2 0 + 49 51 1 0 + 48 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 44 57 1 0 + 57 58 1 0 + 58 59 2 0 + 59 60 1 0 + 60 61 1 0 + 61 62 2 0 + 62 63 1 0 + 63 64 2 0 + 64 65 1 0 + 65 66 2 0 + 40 67 1 0 + 67 68 1 0 + 68 69 2 0 + 69 70 1 0 + 70 71 2 0 + 71 72 1 0 + 72 73 2 0 + 36 74 1 0 + 74 75 1 0 + 75 76 2 0 + 76 77 1 0 + 77 78 2 0 + 78 79 1 0 + 79 80 2 0 + 32 81 1 0 + 81 82 1 0 + 82 83 2 0 + 82 84 1 0 + 28 85 1 0 + 85 86 1 0 + 86 87 1 0 + 87 88 1 0 + 88 89 1 0 + 24 90 1 0 + 90 91 1 0 + 91 92 2 0 + 91 93 1 0 + 93 94 1 0 + 94 95 1 0 + 95 96 2 0 + 95 97 1 0 + 97 98 1 0 + 97 99 1 0 + 19100 1 0 +100101 2 0 +100102 1 0 + 15103 1 0 +103104 1 0 + 11105 1 0 +105106 1 0 +105107 1 0 + 7108 1 0 +108109 1 0 +109110 2 0 +110111 1 0 +111112 2 0 +112113 1 0 +113114 2 0 + 2115 1 0 + 51 3 1 0 + 66 58 1 0 + 66 61 1 0 + 73 68 1 0 + 80 75 1 0 +114109 1 0 + 1116 1 0 + 1117 1 0 + 1118 1 0 + 2119 1 0 + 3120 1 0 + 6121 1 0 + 7122 1 0 + 10123 1 0 + 11124 1 0 + 14125 1 0 + 15126 1 0 + 18127 1 0 + 19128 1 0 + 20129 1 0 + 20130 1 0 + 23131 1 0 + 23132 1 0 + 24133 1 0 + 27134 1 0 + 28135 1 0 + 31136 1 0 + 32137 1 0 + 35138 1 0 + 36139 1 0 + 39140 1 0 + 40141 1 0 + 43142 1 0 + 44143 1 0 + 47144 1 0 + 48145 1 0 + 51146 1 0 + 52147 1 0 + 52148 1 0 + 53149 1 0 + 53150 1 0 + 54151 1 0 + 54152 1 0 + 55153 1 0 + 55154 1 0 + 56155 1 0 + 56156 1 0 + 57157 1 0 + 57158 1 0 + 59159 1 0 + 60160 1 0 + 62161 1 0 + 63162 1 0 + 64163 1 0 + 65164 1 0 + 67165 1 0 + 67166 1 0 + 69167 1 0 + 70168 1 0 + 71169 1 0 + 72170 1 0 + 73171 1 0 + 74172 1 0 + 74173 1 0 + 76174 1 0 + 77175 1 0 + 78176 1 0 + 79177 1 0 + 80178 1 0 + 81179 1 0 + 81180 1 0 + 84181 1 0 + 84182 1 0 + 85183 1 0 + 85184 1 0 + 86185 1 0 + 86186 1 0 + 87187 1 0 + 87188 1 0 + 88189 1 0 + 88190 1 0 + 89191 1 0 + 89192 1 0 + 90193 1 0 + 93194 1 0 + 93195 1 0 + 94196 1 0 + 97197 1 0 + 98198 1 0 + 98199 1 0 + 98200 1 0 + 99201 1 0 + 99202 1 0 +102203 1 0 +103204 1 0 +103205 1 0 +104206 1 0 +105207 1 0 +106208 1 0 +106209 1 0 +106210 1 0 +107211 1 0 +108212 1 0 +108213 1 0 +110214 1 0 +111215 1 0 +112216 1 0 +113217 1 0 +114218 1 0 +115219 1 0 +M END diff --git a/structures_3d/NHXLMOGPVYXJNR-ATOGVRKGSA-N.xyz b/structures_3d/NHXLMOGPVYXJNR-ATOGVRKGSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bd22cd5f02b179736992e957d2a5b0c68eda40fb --- /dev/null +++ b/structures_3d/NHXLMOGPVYXJNR-ATOGVRKGSA-N.xyz @@ -0,0 +1,221 @@ +219 + +C -10.538965 3.332846 1.004805 +C -9.216335 2.833389 1.580747 +C -8.197180 2.474858 0.482355 +C -6.753634 2.637803 0.992920 +O -6.002931 1.668843 1.166820 +N -6.362668 3.924074 1.271711 +C -5.001527 4.244938 1.697786 +C -4.469890 5.373893 0.801595 +O -5.185333 6.031617 0.045339 +N -3.110626 5.551480 0.845689 +C -2.385546 6.539944 0.042680 +C -0.944867 6.512642 0.604442 +O -0.700726 5.987206 1.690879 +N 0.023396 7.154039 -0.132619 +C 1.484428 6.994828 0.029818 +C 2.039739 6.987655 -1.415083 +O 1.303712 7.167493 -2.388720 +N 3.391282 6.777040 -1.537669 +C 4.040952 6.636437 -2.860022 +C 5.222291 5.674073 -2.733081 +S 5.666315 4.823708 -4.285391 +S 7.518111 4.019338 -3.834025 +C 7.149793 2.357612 -3.140915 +C 6.740566 2.286080 -1.663611 +C 6.609696 0.824181 -1.141764 +O 6.725107 0.573575 0.061884 +N 6.408771 -0.181759 -2.067597 +C 6.611832 -1.573401 -1.664570 +C 5.276776 -2.266768 -1.290616 +O 4.170179 -1.788680 -1.525852 +N 5.437798 -3.511348 -0.703145 +C 4.469110 -4.123185 0.212275 +C 3.017554 -4.470170 -0.206329 +O 2.262993 -5.063088 0.566212 +N 2.630200 -4.126140 -1.476041 +C 1.738980 -4.978742 -2.273977 +C 0.334878 -5.322833 -1.704927 +O -0.353264 -6.241948 -2.157132 +N -0.159332 -4.419874 -0.796382 +C -1.431894 -4.594623 -0.098764 +C -2.017643 -3.187286 0.161862 +O -1.308598 -2.185468 0.255730 +N -3.385776 -3.138635 0.333081 +C -4.108540 -1.866570 0.433392 +C -5.470619 -2.011904 -0.281886 +O -5.957665 -3.115200 -0.537021 +N -6.077501 -0.825288 -0.629276 +C -7.407855 -0.777098 -1.246579 +C -7.838594 0.704931 -1.178630 +O -7.640203 1.516601 -2.080045 +N -8.335302 1.076277 0.061964 +C -7.422429 -1.298911 -2.693625 +C -8.857249 -1.407727 -3.214718 +C -8.921365 -2.043426 -4.607322 +C -10.364038 -2.058325 -5.119157 +N -10.460126 -2.681273 -6.433319 +C -4.216870 -1.340693 1.875512 +C -5.401663 -1.826939 2.667425 +C -6.508330 -1.067953 3.017682 +N -7.372962 -1.851096 3.724958 +C -6.848647 -3.109231 3.892229 +C -7.376802 -4.224061 4.552088 +C -6.599024 -5.385170 4.580402 +C -5.343510 -5.422018 3.984477 +C -4.838674 -4.299145 3.321447 +C -5.603491 -3.118837 3.259598 +C -1.257603 -5.296219 1.259776 +C -0.988081 -6.780355 1.280468 +C -1.717338 -7.673490 0.485970 +C -1.526730 -9.054338 0.609871 +C -0.619168 -9.560381 1.540965 +C 0.102509 -8.681728 2.344700 +C -0.083419 -7.303103 2.219097 +C 2.449848 -6.207576 -2.895288 +C 3.298165 -7.055896 -1.965039 +C 2.736840 -7.697630 -0.855903 +C 3.536808 -8.426831 0.027425 +C 4.907651 -8.548407 -0.210994 +C 5.470150 -7.963509 -1.340766 +C 4.671391 -7.215421 -2.212318 +C 4.462033 -3.484450 1.601106 +C 5.723596 -3.707114 2.410686 +O 6.138330 -2.887590 3.226130 +N 6.384791 -4.896617 2.256629 +C 7.398173 -2.335243 -2.747917 +C 8.802313 -1.731847 -2.938425 +C 9.692289 -2.517897 -3.905529 +C 10.292224 -3.769873 -3.270608 +N 11.117532 -4.472057 -4.242375 +N 7.773775 2.807401 -0.753298 +C 7.770973 4.067395 -0.196473 +O 7.020231 4.970919 -0.544873 +C 8.824250 4.238017 0.890907 +N 8.556254 3.283904 1.958172 +C 9.530026 2.973398 2.886019 +O 10.709926 3.278396 2.725946 +C 9.025533 2.180210 4.127037 +C 7.918606 2.932335 4.858652 +N 10.146716 1.970950 5.069819 +C 4.531884 8.018635 -3.291070 +O 4.973208 8.882561 -2.543691 +O 4.462194 8.217553 -4.621484 +C 1.939382 5.714595 0.761361 +O 1.836970 5.871397 2.172995 +C -2.424445 6.274855 -1.494918 +C -2.841735 7.534567 -2.250823 +O -3.313722 5.221028 -1.875346 +C -4.903886 4.563418 3.194157 +C -5.693246 5.769315 3.645351 +C -5.081210 7.028603 3.739108 +C -5.812626 8.146104 4.157781 +C -7.159114 8.013440 4.485376 +C -7.779186 6.766221 4.399149 +C -7.048556 5.652790 3.987774 +O -9.490367 1.692335 2.417182 +H -10.401108 4.252773 0.430473 +H -11.245347 3.519124 1.816945 +H -10.997995 2.573703 0.359888 +H -8.825229 3.608181 2.238364 +H -8.299983 3.140496 -0.387510 +H -6.913866 4.715948 0.938508 +H -4.364501 3.372115 1.500367 +H -2.550425 5.016342 1.500830 +H -2.810619 7.521298 0.280983 +H -0.229138 7.563613 -1.025121 +H 1.843818 7.892770 0.543418 +H 3.990761 7.080270 -0.779043 +H 3.288265 6.280463 -3.570707 +H 4.958737 4.886909 -2.015520 +H 6.104558 6.215121 -2.361059 +H 6.387453 1.896824 -3.775424 +H 8.063730 1.775007 -3.288859 +H 5.792362 2.793410 -1.474127 +H 5.768471 -0.011334 -2.833345 +H 7.219253 -1.588781 -0.747384 +H 6.395497 -3.763180 -0.478217 +H 4.880524 -5.133940 0.301670 +H 3.253640 -3.496873 -1.978972 +H 1.483218 -4.330263 -3.127793 +H 0.497415 -3.754372 -0.395119 +H -2.123845 -5.137515 -0.750253 +H -3.958521 -3.957513 0.140535 +H -3.523727 -1.139778 -0.149207 +H -5.677156 0.050103 -0.281010 +H -8.080242 -1.383004 -0.623038 +H -8.143873 0.403179 0.804114 +H -6.831303 -0.642691 -3.344749 +H -6.947765 -2.287050 -2.741697 +H -9.315480 -0.411621 -3.250367 +H -9.455042 -2.010173 -2.520501 +H -8.530782 -3.069525 -4.558264 +H -8.283904 -1.480840 -5.299996 +H -11.005708 -2.602727 -4.418767 +H -10.748065 -1.033749 -5.183426 +H -9.853429 -2.187937 -7.089120 +H -10.095683 -3.634983 -6.382973 +H -3.299478 -1.570383 2.429922 +H -4.268526 -0.245836 1.831577 +H -6.748698 -0.035052 2.824561 +H -8.259475 -1.548132 4.101971 +H -8.354785 -4.196083 5.020463 +H -6.976913 -6.269502 5.089028 +H -4.745889 -6.332065 4.025288 +H -3.854434 -4.329868 2.868961 +H -0.463871 -4.771754 1.814952 +H -2.159870 -5.150019 1.859335 +H -2.448065 -7.321706 -0.239031 +H -2.095608 -9.739510 -0.013719 +H -0.483153 -10.633990 1.644609 +H 0.804192 -9.067213 3.078518 +H 0.485184 -6.631251 2.859375 +H 1.730143 -6.869496 -3.395776 +H 3.102317 -5.832476 -3.698699 +H 1.671465 -7.613073 -0.644103 +H 3.086296 -8.886857 0.899429 +H 5.523665 -9.122250 0.476211 +H 6.528255 -8.093398 -1.549497 +H 5.129225 -6.773122 -3.093727 +H 4.290558 -2.401440 1.521473 +H 3.645715 -3.891739 2.217986 +H 5.870562 -5.737539 2.010939 +H 7.120441 -5.033071 2.941274 +H 6.851194 -2.304117 -3.697915 +H 7.484545 -3.390047 -2.471776 +H 9.304882 -1.641624 -1.969340 +H 8.694764 -0.716426 -3.335967 +H 10.512306 -1.858868 -4.223464 +H 9.126952 -2.774730 -4.810352 +H 10.899225 -3.504677 -2.398222 +H 9.504401 -4.442126 -2.922634 +H 11.548191 -5.283401 -3.802673 +H 11.889872 -3.873010 -4.537171 +H 8.262939 2.111651 -0.191043 +H 8.773916 5.250749 1.301145 +H 9.822340 4.066082 0.470100 +H 7.586658 3.135520 2.213378 +H 8.660786 1.206659 3.780715 +H 8.169146 3.992222 4.987920 +H 6.981406 2.890572 4.292222 +H 7.720896 2.495541 5.846125 +H 10.890868 1.479291 4.560929 +H 10.561963 2.886722 5.257495 +H 4.770029 9.137503 -4.751129 +H 1.363278 4.840530 0.447503 +H 2.995108 5.491152 0.563904 +H 0.874385 5.885454 2.367216 +H -1.442371 5.959866 -1.856928 +H -2.292048 8.415499 -1.913573 +H -3.912187 7.714744 -2.132343 +H -2.664546 7.409064 -3.321568 +H -4.212063 5.490595 -1.593299 +H -3.854789 4.706210 3.480404 +H -5.244651 3.693064 3.770277 +H -4.029200 7.153661 3.503962 +H -5.326517 9.115297 4.234524 +H -7.729943 8.880092 4.808026 +H -8.832691 6.664316 4.658525 +H -7.542382 4.682384 3.944066 +H -9.951286 1.046248 1.852650 diff --git a/structures_3d/NIONDZDPPYHYKY-SNAWJCMRSA-N.pdb b/structures_3d/NIONDZDPPYHYKY-SNAWJCMRSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..df6f50a8326b6c852e76b05351dd44444c0fad64 --- /dev/null +++ b/structures_3d/NIONDZDPPYHYKY-SNAWJCMRSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 3.101 0.011 -0.086 1.00 0.00 C +HETATM 2 C2 UNL 1 1.751 -0.375 0.345 1.00 0.00 C +HETATM 3 C3 UNL 1 0.703 -0.217 -0.478 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.706 -0.591 -0.117 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.623 0.632 -0.123 1.00 0.00 C +HETATM 6 C6 UNL 1 -3.054 0.255 0.230 1.00 0.00 C +HETATM 7 O1 UNL 1 3.433 0.486 -1.154 1.00 0.00 O +HETATM 8 O2 UNL 1 3.984 -0.234 0.895 1.00 0.00 O +HETATM 9 H1 UNL 1 1.648 -0.784 1.343 1.00 0.00 H +HETATM 10 H2 UNL 1 0.857 0.195 -1.475 1.00 0.00 H +HETATM 11 H3 UNL 1 -1.065 -1.330 -0.844 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.738 -1.073 0.868 1.00 0.00 H +HETATM 13 H5 UNL 1 -1.261 1.376 0.597 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.611 1.107 -1.111 1.00 0.00 H +HETATM 15 H7 UNL 1 -3.693 1.143 0.220 1.00 0.00 H +HETATM 16 H8 UNL 1 -3.459 -0.464 -0.490 1.00 0.00 H +HETATM 17 H9 UNL 1 -3.107 -0.191 1.228 1.00 0.00 H +HETATM 18 H10 UNL 1 4.839 0.054 0.513 1.00 0.00 H +CONECT 1 2 7 7 8 +CONECT 2 3 3 9 +CONECT 3 4 10 +CONECT 4 5 11 12 +CONECT 5 6 13 14 +CONECT 6 15 16 17 +CONECT 8 18 +END diff --git a/structures_3d/NIONDZDPPYHYKY-SNAWJCMRSA-N.sdf b/structures_3d/NIONDZDPPYHYKY-SNAWJCMRSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..16ab6e7b0968cc6725fe0ca35e64ccf912dd9508 --- /dev/null +++ b/structures_3d/NIONDZDPPYHYKY-SNAWJCMRSA-N.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 18 17 0 0 0 0 0 0 0 0999 V2000 + 3.1014 0.0113 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7506 -0.3751 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7027 -0.2173 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7055 -0.5914 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6229 0.6316 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0535 0.2547 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4329 0.4860 -1.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9845 -0.2339 0.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6477 -0.7844 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8574 0.1952 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0654 -1.3297 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7383 -1.0729 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2607 1.3760 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6115 1.1073 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6928 1.1430 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4586 -0.4637 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1072 -0.1909 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8393 0.0540 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 1 7 2 0 + 1 8 1 0 + 2 9 1 0 + 3 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 6 15 1 0 + 6 16 1 0 + 6 17 1 0 + 8 18 1 0 +M END diff --git a/structures_3d/NIONDZDPPYHYKY-SNAWJCMRSA-N.xyz b/structures_3d/NIONDZDPPYHYKY-SNAWJCMRSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..da04e03a36049d55f33002e32b26e75c202ac2b6 --- /dev/null +++ b/structures_3d/NIONDZDPPYHYKY-SNAWJCMRSA-N.xyz @@ -0,0 +1,20 @@ +18 + +C 3.101420 0.011340 -0.085550 +C 1.750563 -0.375052 0.345068 +C 0.702708 -0.217333 -0.478174 +C -0.705505 -0.591395 -0.117282 +C -1.622927 0.631563 -0.122718 +C -3.053503 0.254748 0.229770 +O 3.432868 0.486004 -1.154299 +O 3.984470 -0.233901 0.895231 +H 1.647716 -0.784373 1.342518 +H 0.857359 0.195241 -1.474934 +H -1.065396 -1.329715 -0.843843 +H -0.738263 -1.072899 0.867784 +H -1.260725 1.376032 0.596768 +H -1.611482 1.107289 -1.110973 +H -3.692841 1.143045 0.219601 +H -3.458556 -0.463687 -0.490032 +H -3.107198 -0.190928 1.228183 +H 4.839292 0.054019 0.512894 diff --git a/structures_3d/NIONDZDPPYHYKY-UHFFFAOYSA-M.pdb b/structures_3d/NIONDZDPPYHYKY-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..69233400de27e77258213dcd7de7aa962cd3c788 --- /dev/null +++ b/structures_3d/NIONDZDPPYHYKY-UHFFFAOYSA-M.pdb @@ -0,0 +1,25 @@ +HETATM 1 O1 UNL 1 3.770 0.785 0.437 1.00 0.00 O1- +HETATM 2 C1 UNL 1 3.434 -0.249 -0.203 1.00 0.00 C +HETATM 3 O2 UNL 1 4.130 -1.016 -0.929 1.00 0.00 O +HETATM 4 C2 UNL 1 1.960 -0.666 -0.104 1.00 0.00 C +HETATM 5 C3 UNL 1 1.044 0.005 0.612 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.396 -0.392 0.722 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.315 0.691 0.156 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.779 0.297 0.279 1.00 0.00 C +HETATM 9 H1 UNL 1 1.689 -1.558 -0.661 1.00 0.00 H +HETATM 10 H2 UNL 1 1.363 0.893 1.158 1.00 0.00 H +HETATM 11 H3 UNL 1 -0.629 -0.561 1.780 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.578 -1.339 0.201 1.00 0.00 H +HETATM 13 H5 UNL 1 -1.079 0.870 -0.900 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.154 1.638 0.686 1.00 0.00 H +HETATM 15 H7 UNL 1 -3.419 1.085 -0.131 1.00 0.00 H +HETATM 16 H8 UNL 1 -3.057 0.144 1.326 1.00 0.00 H +HETATM 17 H9 UNL 1 -2.984 -0.627 -0.271 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 5 9 +CONECT 5 6 10 +CONECT 6 7 11 12 +CONECT 7 8 13 14 +CONECT 8 15 16 17 +END diff --git a/structures_3d/NIONDZDPPYHYKY-UHFFFAOYSA-M.sdf b/structures_3d/NIONDZDPPYHYKY-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..236d5b68191adccd9d04334ecf000de43218a9bf --- /dev/null +++ b/structures_3d/NIONDZDPPYHYKY-UHFFFAOYSA-M.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 16 0 0 0 0 0 0 0 0999 V2000 + 3.7700 0.7853 0.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4341 -0.2491 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1299 -1.0161 -0.9286 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9602 -0.6661 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0439 0.0055 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3959 -0.3916 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3150 0.6911 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7789 0.2973 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6888 -1.5577 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3632 0.8926 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6293 -0.5614 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5781 -1.3394 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0792 0.8697 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1537 1.6378 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4188 1.0851 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0574 0.1438 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9839 -0.6269 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 4 9 1 0 + 5 10 1 0 + 6 11 1 0 + 6 12 1 0 + 7 13 1 0 + 7 14 1 0 + 8 15 1 0 + 8 16 1 0 + 8 17 1 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/NIONDZDPPYHYKY-UHFFFAOYSA-M.xyz b/structures_3d/NIONDZDPPYHYKY-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8b31b553328818c83fed423b569160d02f0d0c9c --- /dev/null +++ b/structures_3d/NIONDZDPPYHYKY-UHFFFAOYSA-M.xyz @@ -0,0 +1,19 @@ +17 + +O 3.770043 0.785346 0.437162 +C 3.434128 -0.249101 -0.202723 +O 4.129924 -1.016110 -0.928572 +C 1.960161 -0.666062 -0.104396 +C 1.043874 0.005491 0.611797 +C -0.395875 -0.391617 0.722239 +C -1.315036 0.691104 0.156291 +C -2.778861 0.297342 0.278830 +H 1.688845 -1.557697 -0.661269 +H 1.363161 0.892624 1.158170 +H -0.629308 -0.561436 1.780150 +H -0.578116 -1.339381 0.200952 +H -1.079212 0.869703 -0.899931 +H -1.153734 1.637762 0.686336 +H -3.418768 1.085110 -0.130888 +H -3.057352 0.143830 1.326306 +H -2.983875 -0.626905 -0.270781 diff --git a/structures_3d/NKANXQFJJICGDU-QPLCGJKRSA-N.pdb b/structures_3d/NKANXQFJJICGDU-QPLCGJKRSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d5b1bd2822a31a5d5119a9130a8dc1f9b552c3e --- /dev/null +++ b/structures_3d/NKANXQFJJICGDU-QPLCGJKRSA-N.pdb @@ -0,0 +1,86 @@ +HETATM 1 C1 UNL 1 -2.148 -0.445 -2.275 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.009 -1.727 -2.825 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.148 -1.923 -4.200 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.420 -0.839 -5.035 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.551 0.440 -4.497 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.413 0.638 -3.122 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.993 -0.224 -0.815 1.00 0.00 C +HETATM 8 C8 UNL 1 -3.007 -0.570 0.027 1.00 0.00 C +HETATM 9 C9 UNL 1 -4.360 -1.115 -0.412 1.00 0.00 C +HETATM 10 C10 UNL 1 -4.515 -2.605 -0.131 1.00 0.00 C +HETATM 11 C11 UNL 1 -2.898 -0.399 1.499 1.00 0.00 C +HETATM 12 C12 UNL 1 -3.633 0.598 2.154 1.00 0.00 C +HETATM 13 C13 UNL 1 -3.532 0.757 3.538 1.00 0.00 C +HETATM 14 C14 UNL 1 -2.698 -0.080 4.277 1.00 0.00 C +HETATM 15 C15 UNL 1 -1.964 -1.076 3.635 1.00 0.00 C +HETATM 16 C16 UNL 1 -2.064 -1.236 2.252 1.00 0.00 C +HETATM 17 C17 UNL 1 -0.733 0.381 -0.300 1.00 0.00 C +HETATM 18 C18 UNL 1 0.466 -0.339 -0.360 1.00 0.00 C +HETATM 19 C19 UNL 1 1.662 0.223 0.105 1.00 0.00 C +HETATM 20 C20 UNL 1 1.672 1.514 0.632 1.00 0.00 C +HETATM 21 O1 UNL 1 2.761 2.185 1.114 1.00 0.00 O +HETATM 22 C21 UNL 1 3.996 1.475 1.257 1.00 0.00 C +HETATM 23 C22 UNL 1 4.832 1.570 -0.033 1.00 0.00 C +HETATM 24 N1 UNL 1 6.144 0.899 -0.045 1.00 0.00 N +HETATM 25 C23 UNL 1 6.035 -0.550 0.085 1.00 0.00 C +HETATM 26 C24 UNL 1 7.066 1.449 0.945 1.00 0.00 C +HETATM 27 C25 UNL 1 0.480 2.240 0.677 1.00 0.00 C +HETATM 28 C26 UNL 1 -0.714 1.683 0.213 1.00 0.00 C +HETATM 29 H1 UNL 1 -1.791 -2.577 -2.184 1.00 0.00 H +HETATM 30 H2 UNL 1 -2.042 -2.919 -4.620 1.00 0.00 H +HETATM 31 H3 UNL 1 -2.527 -0.992 -6.106 1.00 0.00 H +HETATM 32 H4 UNL 1 -2.757 1.286 -5.148 1.00 0.00 H +HETATM 33 H5 UNL 1 -2.512 1.641 -2.713 1.00 0.00 H +HETATM 34 H6 UNL 1 -4.539 -0.942 -1.478 1.00 0.00 H +HETATM 35 H7 UNL 1 -5.168 -0.571 0.094 1.00 0.00 H +HETATM 36 H8 UNL 1 -4.483 -2.817 0.942 1.00 0.00 H +HETATM 37 H9 UNL 1 -3.726 -3.188 -0.617 1.00 0.00 H +HETATM 38 H10 UNL 1 -5.478 -2.960 -0.511 1.00 0.00 H +HETATM 39 H11 UNL 1 -4.281 1.263 1.588 1.00 0.00 H +HETATM 40 H12 UNL 1 -4.102 1.536 4.037 1.00 0.00 H +HETATM 41 H13 UNL 1 -2.617 0.047 5.353 1.00 0.00 H +HETATM 42 H14 UNL 1 -1.310 -1.726 4.210 1.00 0.00 H +HETATM 43 H15 UNL 1 -1.486 -2.016 1.763 1.00 0.00 H +HETATM 44 H16 UNL 1 0.478 -1.345 -0.771 1.00 0.00 H +HETATM 45 H17 UNL 1 2.562 -0.375 0.027 1.00 0.00 H +HETATM 46 H18 UNL 1 3.835 0.447 1.597 1.00 0.00 H +HETATM 47 H19 UNL 1 4.532 1.978 2.070 1.00 0.00 H +HETATM 48 H20 UNL 1 4.244 1.195 -0.880 1.00 0.00 H +HETATM 49 H21 UNL 1 4.978 2.632 -0.271 1.00 0.00 H +HETATM 50 H22 UNL 1 7.011 -1.021 -0.078 1.00 0.00 H +HETATM 51 H23 UNL 1 5.361 -0.958 -0.677 1.00 0.00 H +HETATM 52 H24 UNL 1 5.672 -0.860 1.070 1.00 0.00 H +HETATM 53 H25 UNL 1 7.161 2.534 0.827 1.00 0.00 H +HETATM 54 H26 UNL 1 6.754 1.238 1.974 1.00 0.00 H +HETATM 55 H27 UNL 1 8.069 1.030 0.804 1.00 0.00 H +HETATM 56 H28 UNL 1 0.478 3.250 1.079 1.00 0.00 H +HETATM 57 H29 UNL 1 -1.628 2.269 0.258 1.00 0.00 H +CONECT 1 2 2 6 7 +CONECT 2 3 29 +CONECT 3 4 4 30 +CONECT 4 5 31 +CONECT 5 6 6 32 +CONECT 6 33 +CONECT 7 8 8 17 +CONECT 8 9 11 +CONECT 9 10 34 35 +CONECT 10 36 37 38 +CONECT 11 12 12 16 +CONECT 12 13 39 +CONECT 13 14 14 40 +CONECT 14 15 41 +CONECT 15 16 16 42 +CONECT 16 43 +CONECT 17 18 28 28 +CONECT 18 19 19 44 +CONECT 19 20 45 +CONECT 20 21 27 27 +CONECT 21 22 +CONECT 22 23 46 47 +CONECT 23 24 48 49 +CONECT 24 25 26 +CONECT 25 50 51 52 +CONECT 26 53 54 55 +CONECT 27 28 56 +CONECT 28 57 +END diff --git a/structures_3d/NKANXQFJJICGDU-QPLCGJKRSA-N.sdf b/structures_3d/NKANXQFJJICGDU-QPLCGJKRSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4de85094c19acb25ed29e321f414da880683bd80 --- /dev/null +++ b/structures_3d/NKANXQFJJICGDU-QPLCGJKRSA-N.sdf @@ -0,0 +1,121 @@ + + RDKit 3D + + 57 59 0 0 0 0 0 0 0 0999 V2000 + -2.1482 -0.4454 -2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0094 -1.7270 -2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1484 -1.9228 -4.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4204 -0.8394 -5.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5510 0.4405 -4.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4132 0.6384 -3.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9926 -0.2236 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0065 -0.5699 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3604 -1.1148 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5146 -2.6053 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8980 -0.3993 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6331 0.5976 2.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5321 0.7568 3.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6975 -0.0795 4.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9635 -1.0757 3.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0639 -1.2364 2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7331 0.3812 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4660 -0.3389 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6616 0.2228 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6724 1.5137 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7612 2.1846 1.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9957 1.4755 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8324 1.5697 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1439 0.8995 -0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0351 -0.5502 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0656 1.4489 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4799 2.2398 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7144 1.6826 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7914 -2.5769 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0420 -2.9194 -4.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5266 -0.9918 -6.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7572 1.2858 -5.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5125 1.6410 -2.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5391 -0.9420 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1680 -0.5709 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4833 -2.8175 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7261 -3.1880 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4785 -2.9598 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2809 1.2626 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1019 1.5358 4.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6166 0.0469 5.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3100 -1.7261 4.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4859 -2.0163 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4779 -1.3453 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5622 -0.3754 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8346 0.4468 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5323 1.9777 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2439 1.1954 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9784 2.6323 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0113 -1.0208 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3610 -0.9582 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6717 -0.8597 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1607 2.5339 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7538 1.2379 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0685 1.0302 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4785 3.2497 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6282 2.2689 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 1 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 7 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 24 26 1 0 + 20 27 2 0 + 27 28 1 0 + 6 1 1 0 + 16 11 1 0 + 28 17 2 0 + 2 29 1 0 + 3 30 1 0 + 4 31 1 0 + 5 32 1 0 + 6 33 1 0 + 9 34 1 0 + 9 35 1 0 + 10 36 1 0 + 10 37 1 0 + 10 38 1 0 + 12 39 1 0 + 13 40 1 0 + 14 41 1 0 + 15 42 1 0 + 16 43 1 0 + 18 44 1 0 + 19 45 1 0 + 22 46 1 0 + 22 47 1 0 + 23 48 1 0 + 23 49 1 0 + 25 50 1 0 + 25 51 1 0 + 25 52 1 0 + 26 53 1 0 + 26 54 1 0 + 26 55 1 0 + 27 56 1 0 + 28 57 1 0 +M END diff --git a/structures_3d/NKANXQFJJICGDU-QPLCGJKRSA-N.xyz b/structures_3d/NKANXQFJJICGDU-QPLCGJKRSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..07f405941d8af0095217ef40422a412151187d79 --- /dev/null +++ b/structures_3d/NKANXQFJJICGDU-QPLCGJKRSA-N.xyz @@ -0,0 +1,59 @@ +57 + +C -2.148156 -0.445389 -2.275495 +C -2.009355 -1.727019 -2.825142 +C -2.148413 -1.922779 -4.200303 +C -2.420442 -0.839446 -5.034898 +C -2.550991 0.440452 -4.497265 +C -2.413155 0.638392 -3.122149 +C -1.992630 -0.223558 -0.814859 +C -3.006512 -0.569868 0.027047 +C -4.360400 -1.114780 -0.411736 +C -4.514597 -2.605339 -0.131193 +C -2.897979 -0.399296 1.498883 +C -3.633090 0.597640 2.154035 +C -3.532117 0.756825 3.537564 +C -2.697507 -0.079546 4.277064 +C -1.963539 -1.075700 3.635365 +C -2.063937 -1.236396 2.252173 +C -0.733120 0.381186 -0.299733 +C 0.465955 -0.338887 -0.359605 +C 1.661578 0.222787 0.105263 +C 1.672413 1.513655 0.632255 +O 2.761215 2.184633 1.114137 +C 3.995730 1.475452 1.257111 +C 4.832412 1.569731 -0.032502 +N 6.143917 0.899489 -0.044709 +C 6.035117 -0.550222 0.084533 +C 7.065638 1.448920 0.945115 +C 0.479893 2.239837 0.676573 +C -0.714423 1.682609 0.212614 +H -1.791355 -2.576943 -2.183592 +H -2.041959 -2.919390 -4.620299 +H -2.526647 -0.991762 -6.105866 +H -2.757244 1.285834 -5.148359 +H -2.512476 1.640990 -2.713463 +H -4.539085 -0.942022 -1.478232 +H -5.167988 -0.570910 0.094271 +H -4.483270 -2.817456 0.942330 +H -3.726092 -3.187994 -0.617437 +H -5.478480 -2.959784 -0.510761 +H -4.280901 1.262565 1.588375 +H -4.101927 1.535755 4.036950 +H -2.616582 0.046872 5.353433 +H -1.310042 -1.726145 4.210167 +H -1.485911 -2.016297 1.763018 +H 0.477903 -1.345281 -0.770772 +H 2.562184 -0.375406 0.027148 +H 3.834557 0.446832 1.596778 +H 4.532299 1.977653 2.069900 +H 4.243939 1.195424 -0.879547 +H 4.978352 2.632274 -0.270686 +H 7.011261 -1.020795 -0.078334 +H 5.360995 -0.958233 -0.676731 +H 5.671725 -0.859743 1.070216 +H 7.160710 2.533911 0.826718 +H 6.753753 1.237874 1.973629 +H 8.068537 1.030250 0.804046 +H 0.478481 3.249687 1.078948 +H -1.628239 2.268857 0.258007 diff --git a/structures_3d/NKDDWNXOKDWJAK-UHFFFAOYSA-N.pdb b/structures_3d/NKDDWNXOKDWJAK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..28862e8b3ba71727de694084d186e656c2714473 --- /dev/null +++ b/structures_3d/NKDDWNXOKDWJAK-UHFFFAOYSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 C1 UNL 1 -2.068 0.287 -0.020 1.00 0.00 C +HETATM 2 O1 UNL 1 -0.713 0.448 -0.413 1.00 0.00 O +HETATM 3 C2 UNL 1 0.042 -0.732 -0.170 1.00 0.00 C +HETATM 4 O2 UNL 1 1.378 -0.600 -0.642 1.00 0.00 O +HETATM 5 C3 UNL 1 2.096 0.396 0.072 1.00 0.00 C +HETATM 6 H1 UNL 1 -2.543 -0.513 -0.596 1.00 0.00 H +HETATM 7 H2 UNL 1 -2.598 1.222 -0.220 1.00 0.00 H +HETATM 8 H3 UNL 1 -2.133 0.072 1.051 1.00 0.00 H +HETATM 9 H4 UNL 1 0.048 -0.972 0.900 1.00 0.00 H +HETATM 10 H5 UNL 1 -0.408 -1.570 -0.712 1.00 0.00 H +HETATM 11 H6 UNL 1 3.123 0.412 -0.302 1.00 0.00 H +HETATM 12 H7 UNL 1 2.119 0.165 1.141 1.00 0.00 H +HETATM 13 H8 UNL 1 1.657 1.385 -0.091 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 +CONECT 3 4 9 10 +CONECT 4 5 +CONECT 5 11 12 13 +END diff --git a/structures_3d/NKDDWNXOKDWJAK-UHFFFAOYSA-N.sdf b/structures_3d/NKDDWNXOKDWJAK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bf20640f82918f8256c249c3ba556d0b93c0b3d0 --- /dev/null +++ b/structures_3d/NKDDWNXOKDWJAK-UHFFFAOYSA-N.sdf @@ -0,0 +1,30 @@ + + RDKit 3D + + 13 12 0 0 0 0 0 0 0 0999 V2000 + -2.0676 0.2873 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7131 0.4481 -0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0420 -0.7320 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3784 -0.6002 -0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0956 0.3964 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5428 -0.5128 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5979 1.2222 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1335 0.0715 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0479 -0.9718 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4079 -1.5705 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1233 0.4117 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1191 0.1649 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6566 1.3852 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 3 9 1 0 + 3 10 1 0 + 5 11 1 0 + 5 12 1 0 + 5 13 1 0 +M END diff --git a/structures_3d/NKDDWNXOKDWJAK-UHFFFAOYSA-N.xyz b/structures_3d/NKDDWNXOKDWJAK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..90b48d07e4aa9e87a7f483e330f50d9c2d07aa69 --- /dev/null +++ b/structures_3d/NKDDWNXOKDWJAK-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C -2.067574 0.287333 -0.019826 +O -0.713120 0.448061 -0.413229 +C 0.041968 -0.731983 -0.169809 +O 1.378366 -0.600190 -0.641635 +C 2.095631 0.396442 0.071942 +H -2.542847 -0.512843 -0.595504 +H -2.597907 1.222221 -0.220060 +H -2.133482 0.071534 1.051013 +H 0.047887 -0.971845 0.900443 +H -0.407898 -1.570493 -0.712226 +H 3.123262 0.411677 -0.301509 +H 2.119134 0.164884 1.141297 +H 1.656578 1.385202 -0.090898 diff --git a/structures_3d/NKRASMXHSQKLHA-UHFFFAOYSA-M.pdb b/structures_3d/NKRASMXHSQKLHA-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f9d118f534e90719e892f28c7f93406395d52a3f --- /dev/null +++ b/structures_3d/NKRASMXHSQKLHA-UHFFFAOYSA-M.pdb @@ -0,0 +1,45 @@ +HETATM 1 C1 UNL 1 4.391 -0.715 0.037 1.00 0.00 C +HETATM 2 C2 UNL 1 3.307 0.348 -0.049 1.00 0.00 C +HETATM 3 C3 UNL 1 2.039 -0.089 0.685 1.00 0.00 C +HETATM 4 C4 UNL 1 0.956 0.993 0.730 1.00 0.00 C +HETATM 5 C5 UNL 1 0.444 1.481 -0.629 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.174 0.396 -1.507 1.00 0.00 C +HETATM 7 N1 UNL 1 -1.358 -0.213 -0.891 1.00 0.00 N +HETATM 8 C7 UNL 1 -1.453 -1.508 -0.406 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.725 -1.659 0.069 1.00 0.00 C +HETATM 10 N2 UNL 1 -3.377 -0.455 -0.144 1.00 0.00 N1+ +HETATM 11 C9 UNL 1 -2.538 0.407 -0.736 1.00 0.00 C +HETATM 12 C10 UNL 1 -4.761 -0.164 0.205 1.00 0.00 C +HETATM 13 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 14 H1 UNL 1 4.668 -0.910 1.078 1.00 0.00 H +HETATM 15 H2 UNL 1 4.055 -1.656 -0.411 1.00 0.00 H +HETATM 16 H3 UNL 1 5.288 -0.386 -0.497 1.00 0.00 H +HETATM 17 H4 UNL 1 3.684 1.282 0.382 1.00 0.00 H +HETATM 18 H5 UNL 1 3.088 0.539 -1.105 1.00 0.00 H +HETATM 19 H6 UNL 1 2.297 -0.351 1.719 1.00 0.00 H +HETATM 20 H7 UNL 1 1.642 -1.002 0.228 1.00 0.00 H +HETATM 21 H8 UNL 1 1.347 1.859 1.279 1.00 0.00 H +HETATM 22 H9 UNL 1 0.112 0.617 1.320 1.00 0.00 H +HETATM 23 H10 UNL 1 -0.306 2.261 -0.447 1.00 0.00 H +HETATM 24 H11 UNL 1 1.258 1.965 -1.180 1.00 0.00 H +HETATM 25 H12 UNL 1 0.552 -0.388 -1.746 1.00 0.00 H +HETATM 26 H13 UNL 1 -0.496 0.833 -2.460 1.00 0.00 H +HETATM 27 H14 UNL 1 -0.597 -2.158 -0.460 1.00 0.00 H +HETATM 28 H15 UNL 1 -3.257 -2.471 0.534 1.00 0.00 H +HETATM 29 H16 UNL 1 -2.770 1.424 -1.034 1.00 0.00 H +HETATM 30 H17 UNL 1 -4.938 -0.449 1.246 1.00 0.00 H +HETATM 31 H18 UNL 1 -4.958 0.904 0.084 1.00 0.00 H +HETATM 32 H19 UNL 1 -5.420 -0.734 -0.455 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 17 18 +CONECT 3 4 19 20 +CONECT 4 5 21 22 +CONECT 5 6 23 24 +CONECT 6 7 25 26 +CONECT 7 8 11 +CONECT 8 9 9 27 +CONECT 9 10 28 +CONECT 10 11 11 12 +CONECT 11 29 +CONECT 12 30 31 32 +END diff --git a/structures_3d/NKRASMXHSQKLHA-UHFFFAOYSA-M.sdf b/structures_3d/NKRASMXHSQKLHA-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e38c543df213e9d24a3900dc118e68b88bb4dbc6 --- /dev/null +++ b/structures_3d/NKRASMXHSQKLHA-UHFFFAOYSA-M.sdf @@ -0,0 +1,69 @@ + + RDKit 3D + + 32 31 0 0 0 0 0 0 0 0999 V2000 + 4.3912 -0.7152 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3066 0.3479 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0387 -0.0891 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9558 0.9932 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4436 1.4809 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1741 0.3958 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3576 -0.2128 -0.8913 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4533 -1.5081 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7251 -1.6588 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3766 -0.4555 -0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5381 0.4073 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7610 -0.1644 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6684 -0.9100 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0548 -1.6556 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2880 -0.3857 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6841 1.2823 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0883 0.5389 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2966 -0.3515 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6425 -1.0024 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3468 1.8589 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1116 0.6171 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3058 2.2612 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2579 1.9646 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5523 -0.3879 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4958 0.8333 -2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5968 -2.1581 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2575 -2.4712 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7695 1.4237 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9383 -0.4487 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9575 0.9042 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4202 -0.7341 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 11 7 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 2 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 4 22 1 0 + 5 23 1 0 + 5 24 1 0 + 6 25 1 0 + 6 26 1 0 + 8 27 1 0 + 9 28 1 0 + 11 29 1 0 + 12 30 1 0 + 12 31 1 0 + 12 32 1 0 +M CHG 2 10 1 13 -1 +M END diff --git a/structures_3d/NKRASMXHSQKLHA-UHFFFAOYSA-M.xyz b/structures_3d/NKRASMXHSQKLHA-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0dc95b5eb37cb687ecebc26d30fae62e1dfaeaa1 --- /dev/null +++ b/structures_3d/NKRASMXHSQKLHA-UHFFFAOYSA-M.xyz @@ -0,0 +1,34 @@ +32 + +C 4.391169 -0.715228 0.037179 +C 3.306596 0.347868 -0.049022 +C 2.038725 -0.089116 0.685073 +C 0.955827 0.993180 0.729819 +C 0.443599 1.480855 -0.629294 +C -0.174113 0.395819 -1.507392 +N -1.357596 -0.212838 -0.891326 +C -1.453265 -1.508147 -0.405989 +C -2.725085 -1.658784 0.069346 +N -3.376603 -0.455454 -0.144041 +C -2.538084 0.407314 -0.736180 +C -4.760964 -0.164443 0.204978 +Cl 0.000000 0.000000 0.000000 +H 4.668391 -0.910020 1.078103 +H 4.054780 -1.655553 -0.411171 +H 5.287963 -0.385709 -0.496790 +H 3.684068 1.282274 0.381892 +H 3.088268 0.538922 -1.105104 +H 2.296610 -0.351472 1.719011 +H 1.642475 -1.002446 0.228069 +H 1.346843 1.858882 1.279315 +H 0.111633 0.617111 1.320364 +H -0.305833 2.261206 -0.447478 +H 1.257917 1.964583 -1.180306 +H 0.552309 -0.387899 -1.745848 +H -0.495786 0.833300 -2.460036 +H -0.596822 -2.158069 -0.460074 +H -3.257484 -2.471223 0.533523 +H -2.769542 1.423677 -1.034124 +H -4.938299 -0.448660 1.245711 +H -4.957509 0.904195 0.084498 +H -5.420190 -0.734123 -0.455205 diff --git a/structures_3d/NKZAALSVJMBMBT-UHFFFAOYSA-N.pdb b/structures_3d/NKZAALSVJMBMBT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d5f291e3c33fde78903b36d0e5cd2f0df401f5a5 --- /dev/null +++ b/structures_3d/NKZAALSVJMBMBT-UHFFFAOYSA-N.pdb @@ -0,0 +1,106 @@ +HETATM 1 C1 UNL 1 -6.602 3.452 -0.428 1.00 0.00 C +HETATM 2 C2 UNL 1 -7.031 2.058 -0.882 1.00 0.00 C +HETATM 3 C3 UNL 1 -5.824 1.148 -1.178 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.979 0.774 0.050 1.00 0.00 C +HETATM 5 C5 UNL 1 -5.748 -0.148 1.021 1.00 0.00 C +HETATM 6 O1 UNL 1 -6.728 -0.820 0.709 1.00 0.00 O +HETATM 7 N1 UNL 1 -5.222 -0.225 2.283 1.00 0.00 N +HETATM 8 N2 UNL 1 -3.777 0.058 -0.392 1.00 0.00 N +HETATM 9 C6 UNL 1 -2.642 -0.023 0.386 1.00 0.00 C +HETATM 10 O2 UNL 1 -2.593 0.465 1.518 1.00 0.00 O +HETATM 11 C7 UNL 1 -1.451 -0.771 -0.255 1.00 0.00 C +HETATM 12 N3 UNL 1 -0.280 -0.577 0.601 1.00 0.00 N +HETATM 13 C8 UNL 1 0.583 0.476 0.387 1.00 0.00 C +HETATM 14 O3 UNL 1 0.584 1.146 -0.645 1.00 0.00 O +HETATM 15 C9 UNL 1 1.520 0.788 1.568 1.00 0.00 C +HETATM 16 N4 UNL 1 2.653 1.558 1.061 1.00 0.00 N +HETATM 17 C10 UNL 1 3.874 0.959 0.838 1.00 0.00 C +HETATM 18 O4 UNL 1 4.152 -0.179 1.214 1.00 0.00 O +HETATM 19 C11 UNL 1 4.889 1.863 0.133 1.00 0.00 C +HETATM 20 N5 UNL 1 6.126 1.132 -0.070 1.00 0.00 N +HETATM 21 C12 UNL 1 6.688 0.957 -1.317 1.00 0.00 C +HETATM 22 O5 UNL 1 6.261 1.504 -2.329 1.00 0.00 O +HETATM 23 C13 UNL 1 7.880 -0.018 -1.303 1.00 0.00 C +HETATM 24 C14 UNL 1 8.683 0.011 -2.618 1.00 0.00 C +HETATM 25 O6 UNL 1 9.626 -1.074 -2.605 1.00 0.00 O +HETATM 26 C15 UNL 1 9.469 1.302 -2.800 1.00 0.00 C +HETATM 27 N6 UNL 1 7.369 -1.407 -1.072 1.00 0.00 N +HETATM 28 C16 UNL 1 0.767 1.586 2.623 1.00 0.00 C +HETATM 29 C17 UNL 1 -1.752 -2.257 -0.514 1.00 0.00 C +HETATM 30 C18 UNL 1 -1.889 -3.113 0.723 1.00 0.00 C +HETATM 31 C19 UNL 1 -0.771 -3.780 1.247 1.00 0.00 C +HETATM 32 C20 UNL 1 -0.892 -4.578 2.383 1.00 0.00 C +HETATM 33 C21 UNL 1 -2.131 -4.721 3.004 1.00 0.00 C +HETATM 34 C22 UNL 1 -3.247 -4.062 2.495 1.00 0.00 C +HETATM 35 C23 UNL 1 -3.129 -3.264 1.357 1.00 0.00 C +HETATM 36 C24 UNL 1 -7.909 2.164 -2.131 1.00 0.00 C +HETATM 37 H1 UNL 1 -7.470 4.115 -0.332 1.00 0.00 H +HETATM 38 H2 UNL 1 -5.904 3.908 -1.140 1.00 0.00 H +HETATM 39 H3 UNL 1 -6.110 3.417 0.550 1.00 0.00 H +HETATM 40 H4 UNL 1 -7.644 1.613 -0.088 1.00 0.00 H +HETATM 41 H5 UNL 1 -6.181 0.227 -1.662 1.00 0.00 H +HETATM 42 H6 UNL 1 -5.175 1.642 -1.919 1.00 0.00 H +HETATM 43 H7 UNL 1 -4.660 1.670 0.593 1.00 0.00 H +HETATM 44 H8 UNL 1 -5.612 -0.920 2.903 1.00 0.00 H +HETATM 45 H9 UNL 1 -4.254 0.057 2.436 1.00 0.00 H +HETATM 46 H10 UNL 1 -3.849 -0.495 -1.236 1.00 0.00 H +HETATM 47 H11 UNL 1 -1.268 -0.285 -1.222 1.00 0.00 H +HETATM 48 H12 UNL 1 -0.397 -0.883 1.563 1.00 0.00 H +HETATM 49 H13 UNL 1 1.871 -0.155 1.999 1.00 0.00 H +HETATM 50 H14 UNL 1 2.402 2.314 0.430 1.00 0.00 H +HETATM 51 H15 UNL 1 5.115 2.713 0.784 1.00 0.00 H +HETATM 52 H16 UNL 1 4.476 2.219 -0.815 1.00 0.00 H +HETATM 53 H17 UNL 1 6.429 0.540 0.695 1.00 0.00 H +HETATM 54 H18 UNL 1 8.541 0.233 -0.461 1.00 0.00 H +HETATM 55 H19 UNL 1 8.029 -0.139 -3.485 1.00 0.00 H +HETATM 56 H20 UNL 1 9.157 -1.806 -2.152 1.00 0.00 H +HETATM 57 H21 UNL 1 10.080 1.248 -3.706 1.00 0.00 H +HETATM 58 H22 UNL 1 8.810 2.172 -2.882 1.00 0.00 H +HETATM 59 H23 UNL 1 10.162 1.463 -1.964 1.00 0.00 H +HETATM 60 H24 UNL 1 6.729 -1.638 -1.838 1.00 0.00 H +HETATM 61 H25 UNL 1 6.780 -1.416 -0.239 1.00 0.00 H +HETATM 62 H26 UNL 1 0.392 2.530 2.214 1.00 0.00 H +HETATM 63 H27 UNL 1 1.420 1.825 3.467 1.00 0.00 H +HETATM 64 H28 UNL 1 -0.093 1.027 3.005 1.00 0.00 H +HETATM 65 H29 UNL 1 -0.949 -2.675 -1.134 1.00 0.00 H +HETATM 66 H30 UNL 1 -2.662 -2.367 -1.115 1.00 0.00 H +HETATM 67 H31 UNL 1 0.203 -3.685 0.768 1.00 0.00 H +HETATM 68 H32 UNL 1 -0.025 -5.101 2.774 1.00 0.00 H +HETATM 69 H33 UNL 1 -2.229 -5.356 3.880 1.00 0.00 H +HETATM 70 H34 UNL 1 -4.216 -4.184 2.974 1.00 0.00 H +HETATM 71 H35 UNL 1 -4.017 -2.774 0.968 1.00 0.00 H +HETATM 72 H36 UNL 1 -7.353 2.585 -2.977 1.00 0.00 H +HETATM 73 H37 UNL 1 -8.779 2.800 -1.941 1.00 0.00 H +HETATM 74 H38 UNL 1 -8.276 1.177 -2.429 1.00 0.00 H +CONECT 1 2 37 38 39 +CONECT 2 3 36 40 +CONECT 3 4 41 42 +CONECT 4 5 8 43 +CONECT 5 6 6 7 +CONECT 7 44 45 +CONECT 8 9 46 +CONECT 9 10 10 11 +CONECT 11 12 29 47 +CONECT 12 13 48 +CONECT 13 14 14 15 +CONECT 15 16 28 49 +CONECT 16 17 50 +CONECT 17 18 18 19 +CONECT 19 20 51 52 +CONECT 20 21 53 +CONECT 21 22 22 23 +CONECT 23 24 27 54 +CONECT 24 25 26 55 +CONECT 25 56 +CONECT 26 57 58 59 +CONECT 27 60 61 +CONECT 28 62 63 64 +CONECT 29 30 65 66 +CONECT 30 31 31 35 +CONECT 31 32 67 +CONECT 32 33 33 68 +CONECT 33 34 69 +CONECT 34 35 35 70 +CONECT 35 71 +CONECT 36 72 73 74 +END diff --git a/structures_3d/NKZAALSVJMBMBT-UHFFFAOYSA-N.sdf b/structures_3d/NKZAALSVJMBMBT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b4e08d745e6b9bc1fbb62f033a67b45b1b40c7bb --- /dev/null +++ b/structures_3d/NKZAALSVJMBMBT-UHFFFAOYSA-N.sdf @@ -0,0 +1,153 @@ + + RDKit 3D + + 74 74 0 0 0 0 0 0 0 0999 V2000 + -6.6023 3.4519 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0314 2.0581 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8236 1.1477 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9793 0.7744 0.0499 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.7478 -0.1485 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7278 -0.8203 0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2222 -0.2246 2.2828 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7774 0.0582 -0.3925 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6424 -0.0230 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5929 0.4648 1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4515 -0.7710 -0.2548 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2795 -0.5772 0.6012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5831 0.4756 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5838 1.1460 -0.6452 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5204 0.7884 1.5679 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6529 1.5584 1.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8739 0.9585 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1519 -0.1786 1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8887 1.8629 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1256 1.1323 -0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6879 0.9573 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2614 1.5039 -2.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8796 -0.0181 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6825 0.0112 -2.6182 C 0 0 2 0 0 0 0 0 0 0 0 0 + 9.6257 -1.0737 -2.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4685 1.3023 -2.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3691 -1.4071 -1.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7672 1.5859 2.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7515 -2.2569 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8891 -3.1133 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7713 -3.7796 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8919 -4.5783 2.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1307 -4.7214 3.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2466 -4.0620 2.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1289 -3.2642 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9089 2.1636 -2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4700 4.1151 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9037 3.9083 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1102 3.4169 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6437 1.6134 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1805 0.2270 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1752 1.6420 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6596 1.6703 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6120 -0.9198 2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2538 0.0569 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8489 -0.4952 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2679 -0.2851 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3972 -0.8829 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8715 -0.1550 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4016 2.3144 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1146 2.7129 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4756 2.2191 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4293 0.5399 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5411 0.2332 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0286 -0.1391 -3.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1566 -1.8062 -2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0801 1.2476 -3.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8104 2.1724 -2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1616 1.4625 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7291 -1.6380 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7802 -1.4163 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3924 2.5295 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4197 1.8255 3.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0925 1.0273 3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9488 -2.6754 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6623 -2.3669 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2034 -3.6846 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0250 -5.1013 2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2290 -5.3560 3.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2157 -4.1845 2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -2.7738 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3526 2.5853 -2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7794 2.7997 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2757 1.1769 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 24 25 1 0 + 24 26 1 0 + 23 27 1 0 + 15 28 1 0 + 11 29 1 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 2 36 1 0 + 35 30 1 0 + 1 37 1 0 + 1 38 1 0 + 1 39 1 0 + 2 40 1 0 + 3 41 1 0 + 3 42 1 0 + 4 43 1 1 + 7 44 1 0 + 7 45 1 0 + 8 46 1 0 + 11 47 1 6 + 12 48 1 0 + 15 49 1 1 + 16 50 1 0 + 19 51 1 0 + 19 52 1 0 + 20 53 1 0 + 23 54 1 0 + 24 55 1 6 + 25 56 1 0 + 26 57 1 0 + 26 58 1 0 + 26 59 1 0 + 27 60 1 0 + 27 61 1 0 + 28 62 1 0 + 28 63 1 0 + 28 64 1 0 + 29 65 1 0 + 29 66 1 0 + 31 67 1 0 + 32 68 1 0 + 33 69 1 0 + 34 70 1 0 + 35 71 1 0 + 36 72 1 0 + 36 73 1 0 + 36 74 1 0 +M END diff --git a/structures_3d/NKZAALSVJMBMBT-UHFFFAOYSA-N.xyz b/structures_3d/NKZAALSVJMBMBT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..92d22da152b840df9d5e57f73e788459741be30f --- /dev/null +++ b/structures_3d/NKZAALSVJMBMBT-UHFFFAOYSA-N.xyz @@ -0,0 +1,76 @@ +74 + +C -6.602288 3.451892 -0.427517 +C -7.031370 2.058053 -0.881637 +C -5.823555 1.147674 -1.178098 +C -4.979307 0.774395 0.049908 +C -5.747771 -0.148479 1.021139 +O -6.727751 -0.820318 0.708918 +N -5.222217 -0.224575 2.282805 +N -3.777374 0.058237 -0.392482 +C -2.642363 -0.022971 0.386322 +O -2.592856 0.464828 1.518049 +C -1.451488 -0.770994 -0.254777 +N -0.279511 -0.577244 0.601204 +C 0.583101 0.475635 0.386891 +O 0.583841 1.145989 -0.645226 +C 1.520439 0.788353 1.567922 +N 2.652886 1.558444 1.061177 +C 3.873875 0.958508 0.838181 +O 4.151874 -0.178591 1.213957 +C 4.888699 1.862896 0.133339 +N 6.125635 1.132285 -0.069850 +C 6.687860 0.957286 -1.316786 +O 6.261387 1.503905 -2.329407 +C 7.879615 -0.018126 -1.303142 +C 8.682547 0.011175 -2.618245 +O 9.625660 -1.073696 -2.604767 +C 9.468527 1.302278 -2.799802 +N 7.369104 -1.407068 -1.072031 +C 0.767174 1.585885 2.622590 +C -1.751514 -2.256905 -0.514165 +C -1.889105 -3.113255 0.723496 +C -0.771343 -3.779601 1.246760 +C -0.891936 -4.578282 2.382607 +C -2.130684 -4.721357 3.004280 +C -3.246584 -4.061950 2.494573 +C -3.128874 -3.264219 1.356635 +C -7.908916 2.163585 -2.131029 +H -7.470014 4.115054 -0.331595 +H -5.903661 3.908333 -1.139593 +H -6.110230 3.416906 0.550327 +H -7.643690 1.613352 -0.087945 +H -6.180550 0.227040 -1.662406 +H -5.175233 1.642006 -1.918830 +H -4.659591 1.670289 0.592714 +H -5.611982 -0.919762 2.903188 +H -4.253820 0.056942 2.435965 +H -3.848936 -0.495174 -1.236107 +H -1.267944 -0.285068 -1.222258 +H -0.397202 -0.882884 1.563003 +H 1.871484 -0.154964 1.999403 +H 2.401612 2.314422 0.430283 +H 5.114561 2.712850 0.783825 +H 4.475593 2.219137 -0.814513 +H 6.429280 0.539914 0.695119 +H 8.541082 0.233200 -0.461378 +H 8.028647 -0.139053 -3.485070 +H 9.156640 -1.806167 -2.151537 +H 10.080123 1.247589 -3.705503 +H 8.810446 2.172432 -2.882153 +H 10.161565 1.462502 -1.963826 +H 6.729051 -1.637979 -1.837921 +H 6.780185 -1.416283 -0.239472 +H 0.392369 2.529528 2.213590 +H 1.419673 1.825493 3.466707 +H -0.092501 1.027294 3.004710 +H -0.948759 -2.675397 -1.134249 +H -2.662299 -2.366900 -1.114870 +H 0.203388 -3.684600 0.767500 +H -0.025046 -5.101315 2.773849 +H -2.229000 -5.355999 3.879644 +H -4.215659 -4.184469 2.973922 +H -4.017369 -2.773844 0.968305 +H -7.352586 2.585324 -2.977137 +H -8.779375 2.799697 -1.941173 +H -8.275668 1.176883 -2.429221 diff --git a/structures_3d/NLKNQRATVPKPDG-UHFFFAOYSA-M.pdb b/structures_3d/NLKNQRATVPKPDG-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..47e218c016edf0a189a76c9460560a7e240c2269 --- /dev/null +++ b/structures_3d/NLKNQRATVPKPDG-UHFFFAOYSA-M.pdb @@ -0,0 +1,2 @@ +HETATM 1 K1 UNL 1 0.000 0.000 0.000 1.00 0.00 K1+ +END diff --git a/structures_3d/NLKNQRATVPKPDG-UHFFFAOYSA-M.sdf b/structures_3d/NLKNQRATVPKPDG-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..90ba7aad1446d7b10d9bdb0ee090103e70b49008 --- /dev/null +++ b/structures_3d/NLKNQRATVPKPDG-UHFFFAOYSA-M.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 K 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/NLKNQRATVPKPDG-UHFFFAOYSA-M.xyz b/structures_3d/NLKNQRATVPKPDG-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..46863c9f7198f214c2b59ea56fe05f40ebc16110 --- /dev/null +++ b/structures_3d/NLKNQRATVPKPDG-UHFFFAOYSA-M.xyz @@ -0,0 +1,3 @@ +1 + +K 0.000000 0.000000 0.000000 diff --git a/structures_3d/NLPGYPIHQCVVRO-UHFFFAOYSA-N.pdb b/structures_3d/NLPGYPIHQCVVRO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7cd8d3f660fabc97df76b6bf10e443c028cbaf52 --- /dev/null +++ b/structures_3d/NLPGYPIHQCVVRO-UHFFFAOYSA-N.pdb @@ -0,0 +1,273 @@ +HETATM 1 O1 UNL 1 -4.516 3.550 -3.528 1.00 0.00 O +HETATM 2 C1 UNL 1 -3.217 3.609 -3.094 1.00 0.00 C +HETATM 3 C2 UNL 1 -2.937 3.456 -1.730 1.00 0.00 C +HETATM 4 C3 UNL 1 -4.072 3.167 -0.739 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.768 3.601 0.724 1.00 0.00 C +HETATM 6 C5 UNL 1 -5.011 3.897 1.580 1.00 0.00 C +HETATM 7 C6 UNL 1 -5.749 2.694 2.173 1.00 0.00 C +HETATM 8 C7 UNL 1 -4.919 1.785 3.087 1.00 0.00 C +HETATM 9 C8 UNL 1 -4.207 2.483 4.251 1.00 0.00 C +HETATM 10 C9 UNL 1 -5.161 3.193 5.217 1.00 0.00 C +HETATM 11 C10 UNL 1 -4.458 3.776 6.450 1.00 0.00 C +HETATM 12 C11 UNL 1 -3.486 4.911 6.111 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.793 5.505 7.342 1.00 0.00 C +HETATM 14 C13 UNL 1 -3.714 6.382 8.193 1.00 0.00 C +HETATM 15 C14 UNL 1 -2.950 7.033 9.338 1.00 0.00 C +HETATM 16 C15 UNL 1 -4.531 1.717 -0.866 1.00 0.00 C +HETATM 17 C16 UNL 1 -5.757 1.380 -1.438 1.00 0.00 C +HETATM 18 O2 UNL 1 -6.572 2.320 -1.999 1.00 0.00 O +HETATM 19 C17 UNL 1 -6.182 0.061 -1.502 1.00 0.00 C +HETATM 20 C18 UNL 1 -5.357 -0.975 -1.055 1.00 0.00 C +HETATM 21 O3 UNL 1 -5.928 -2.207 -1.164 1.00 0.00 O +HETATM 22 C19 UNL 1 -4.073 -0.714 -0.564 1.00 0.00 C +HETATM 23 C20 UNL 1 -2.984 -1.722 -0.165 1.00 0.00 C +HETATM 24 C21 UNL 1 -3.339 -3.154 0.325 1.00 0.00 C +HETATM 25 C22 UNL 1 -3.484 -4.247 -0.743 1.00 0.00 C +HETATM 26 C23 UNL 1 -4.026 -5.557 -0.164 1.00 0.00 C +HETATM 27 C24 UNL 1 -4.238 -6.584 -1.281 1.00 0.00 C +HETATM 28 C25 UNL 1 -4.826 -7.894 -0.753 1.00 0.00 C +HETATM 29 C26 UNL 1 -5.191 -8.877 -1.872 1.00 0.00 C +HETATM 30 C27 UNL 1 -3.972 -9.417 -2.624 1.00 0.00 C +HETATM 31 C28 UNL 1 -4.322 -10.502 -3.648 1.00 0.00 C +HETATM 32 C29 UNL 1 -5.100 -9.966 -4.851 1.00 0.00 C +HETATM 33 C30 UNL 1 -5.312 -11.056 -5.904 1.00 0.00 C +HETATM 34 C31 UNL 1 -6.059 -10.524 -7.118 1.00 0.00 C +HETATM 35 C32 UNL 1 -1.762 -1.709 -1.095 1.00 0.00 C +HETATM 36 C33 UNL 1 -0.501 -1.380 -0.561 1.00 0.00 C +HETATM 37 C34 UNL 1 0.676 -1.380 -1.342 1.00 0.00 C +HETATM 38 C35 UNL 1 1.988 -0.895 -0.715 1.00 0.00 C +HETATM 39 C36 UNL 1 2.732 -2.017 0.056 1.00 0.00 C +HETATM 40 C37 UNL 1 1.905 -2.904 1.001 1.00 0.00 C +HETATM 41 C38 UNL 1 2.789 -3.950 1.688 1.00 0.00 C +HETATM 42 C39 UNL 1 1.994 -4.758 2.715 1.00 0.00 C +HETATM 43 C40 UNL 1 2.700 -6.040 3.168 1.00 0.00 C +HETATM 44 C41 UNL 1 4.113 -5.869 3.731 1.00 0.00 C +HETATM 45 C42 UNL 1 4.176 -4.958 4.959 1.00 0.00 C +HETATM 46 C43 UNL 1 5.501 -5.074 5.724 1.00 0.00 C +HETATM 47 C44 UNL 1 6.720 -4.655 4.900 1.00 0.00 C +HETATM 48 C45 UNL 1 8.025 -4.672 5.700 1.00 0.00 C +HETATM 49 C46 UNL 1 8.452 -6.068 6.133 1.00 0.00 C +HETATM 50 C47 UNL 1 1.831 0.505 -0.106 1.00 0.00 C +HETATM 51 C48 UNL 1 1.911 0.836 1.243 1.00 0.00 C +HETATM 52 O4 UNL 1 2.235 -0.108 2.169 1.00 0.00 O +HETATM 53 C49 UNL 1 1.648 2.139 1.678 1.00 0.00 C +HETATM 54 C50 UNL 1 1.310 3.141 0.761 1.00 0.00 C +HETATM 55 O5 UNL 1 0.980 4.375 1.242 1.00 0.00 O +HETATM 56 C51 UNL 1 1.269 2.884 -0.610 1.00 0.00 C +HETATM 57 C52 UNL 1 1.522 1.554 -1.010 1.00 0.00 C +HETATM 58 C53 UNL 1 0.565 -1.766 -2.680 1.00 0.00 C +HETATM 59 O6 UNL 1 1.640 -1.885 -3.516 1.00 0.00 O +HETATM 60 C54 UNL 1 -0.675 -2.048 -3.246 1.00 0.00 C +HETATM 61 C55 UNL 1 -1.826 -2.001 -2.460 1.00 0.00 C +HETATM 62 O7 UNL 1 -3.033 -2.270 -3.035 1.00 0.00 O +HETATM 63 C56 UNL 1 -3.699 0.655 -0.462 1.00 0.00 C +HETATM 64 C57 UNL 1 -1.591 3.530 -1.320 1.00 0.00 C +HETATM 65 C58 UNL 1 -0.537 3.755 -2.226 1.00 0.00 C +HETATM 66 C59 UNL 1 0.906 3.883 -1.718 1.00 0.00 C +HETATM 67 C60 UNL 1 1.238 5.387 -1.522 1.00 0.00 C +HETATM 68 C61 UNL 1 2.642 5.799 -1.983 1.00 0.00 C +HETATM 69 C62 UNL 1 3.800 5.145 -1.230 1.00 0.00 C +HETATM 70 C63 UNL 1 5.138 5.851 -1.491 1.00 0.00 C +HETATM 71 C64 UNL 1 5.571 5.828 -2.959 1.00 0.00 C +HETATM 72 C65 UNL 1 6.828 6.671 -3.187 1.00 0.00 C +HETATM 73 C66 UNL 1 7.219 6.685 -4.668 1.00 0.00 C +HETATM 74 C67 UNL 1 8.364 7.663 -4.940 1.00 0.00 C +HETATM 75 C68 UNL 1 8.738 7.675 -6.424 1.00 0.00 C +HETATM 76 C69 UNL 1 9.749 8.764 -6.790 1.00 0.00 C +HETATM 77 C70 UNL 1 11.102 8.593 -6.116 1.00 0.00 C +HETATM 78 C71 UNL 1 -0.875 3.908 -3.583 1.00 0.00 C +HETATM 79 O8 UNL 1 0.035 4.164 -4.574 1.00 0.00 O +HETATM 80 C72 UNL 1 -2.197 3.825 -4.016 1.00 0.00 C +HETATM 81 H1 UNL 1 -4.503 3.576 -4.503 1.00 0.00 H +HETATM 82 H2 UNL 1 -4.890 3.836 -1.040 1.00 0.00 H +HETATM 83 H3 UNL 1 -3.217 4.551 0.684 1.00 0.00 H +HETATM 84 H4 UNL 1 -3.105 2.894 1.235 1.00 0.00 H +HETATM 85 H5 UNL 1 -5.724 4.488 0.991 1.00 0.00 H +HETATM 86 H6 UNL 1 -4.706 4.553 2.404 1.00 0.00 H +HETATM 87 H7 UNL 1 -6.176 2.085 1.371 1.00 0.00 H +HETATM 88 H8 UNL 1 -6.612 3.070 2.737 1.00 0.00 H +HETATM 89 H9 UNL 1 -5.580 1.009 3.492 1.00 0.00 H +HETATM 90 H10 UNL 1 -4.169 1.257 2.490 1.00 0.00 H +HETATM 91 H11 UNL 1 -3.640 1.725 4.807 1.00 0.00 H +HETATM 92 H12 UNL 1 -3.469 3.187 3.854 1.00 0.00 H +HETATM 93 H13 UNL 1 -5.916 2.476 5.560 1.00 0.00 H +HETATM 94 H14 UNL 1 -5.698 3.997 4.701 1.00 0.00 H +HETATM 95 H15 UNL 1 -5.230 4.147 7.134 1.00 0.00 H +HETATM 96 H16 UNL 1 -3.924 2.977 6.979 1.00 0.00 H +HETATM 97 H17 UNL 1 -2.702 4.530 5.448 1.00 0.00 H +HETATM 98 H18 UNL 1 -4.011 5.701 5.562 1.00 0.00 H +HETATM 99 H19 UNL 1 -1.949 6.115 6.995 1.00 0.00 H +HETATM 100 H20 UNL 1 -2.368 4.700 7.955 1.00 0.00 H +HETATM 101 H21 UNL 1 -4.534 5.788 8.607 1.00 0.00 H +HETATM 102 H22 UNL 1 -4.158 7.166 7.569 1.00 0.00 H +HETATM 103 H23 UNL 1 -2.544 6.277 10.018 1.00 0.00 H +HETATM 104 H24 UNL 1 -2.119 7.640 8.963 1.00 0.00 H +HETATM 105 H25 UNL 1 -3.613 7.687 9.914 1.00 0.00 H +HETATM 106 H26 UNL 1 -5.977 2.912 -2.509 1.00 0.00 H +HETATM 107 H27 UNL 1 -7.155 -0.170 -1.924 1.00 0.00 H +HETATM 108 H28 UNL 1 -5.558 -2.779 -0.479 1.00 0.00 H +HETATM 109 H29 UNL 1 -2.631 -1.274 0.781 1.00 0.00 H +HETATM 110 H30 UNL 1 -2.529 -3.484 0.992 1.00 0.00 H +HETATM 111 H31 UNL 1 -4.231 -3.110 0.962 1.00 0.00 H +HETATM 112 H32 UNL 1 -2.505 -4.451 -1.193 1.00 0.00 H +HETATM 113 H33 UNL 1 -4.146 -3.923 -1.547 1.00 0.00 H +HETATM 114 H34 UNL 1 -4.977 -5.369 0.349 1.00 0.00 H +HETATM 115 H35 UNL 1 -3.324 -5.952 0.581 1.00 0.00 H +HETATM 116 H36 UNL 1 -3.279 -6.775 -1.775 1.00 0.00 H +HETATM 117 H37 UNL 1 -4.913 -6.163 -2.036 1.00 0.00 H +HETATM 118 H38 UNL 1 -4.120 -8.365 -0.058 1.00 0.00 H +HETATM 119 H39 UNL 1 -5.734 -7.674 -0.180 1.00 0.00 H +HETATM 120 H40 UNL 1 -5.878 -8.386 -2.569 1.00 0.00 H +HETATM 121 H41 UNL 1 -5.738 -9.716 -1.427 1.00 0.00 H +HETATM 122 H42 UNL 1 -3.445 -8.601 -3.132 1.00 0.00 H +HETATM 123 H43 UNL 1 -3.267 -9.844 -1.899 1.00 0.00 H +HETATM 124 H44 UNL 1 -4.893 -11.301 -3.160 1.00 0.00 H +HETATM 125 H45 UNL 1 -3.386 -10.953 -4.000 1.00 0.00 H +HETATM 126 H46 UNL 1 -4.554 -9.127 -5.300 1.00 0.00 H +HETATM 127 H47 UNL 1 -6.076 -9.583 -4.529 1.00 0.00 H +HETATM 128 H48 UNL 1 -5.880 -11.889 -5.469 1.00 0.00 H +HETATM 129 H49 UNL 1 -4.344 -11.457 -6.228 1.00 0.00 H +HETATM 130 H50 UNL 1 -5.490 -9.725 -7.607 1.00 0.00 H +HETATM 131 H51 UNL 1 -6.216 -11.323 -7.849 1.00 0.00 H +HETATM 132 H52 UNL 1 -7.037 -10.123 -6.833 1.00 0.00 H +HETATM 133 H53 UNL 1 -0.433 -1.102 0.490 1.00 0.00 H +HETATM 134 H54 UNL 1 2.682 -0.682 -1.542 1.00 0.00 H +HETATM 135 H55 UNL 1 3.590 -1.591 0.591 1.00 0.00 H +HETATM 136 H56 UNL 1 3.166 -2.693 -0.697 1.00 0.00 H +HETATM 137 H57 UNL 1 1.389 -2.307 1.756 1.00 0.00 H +HETATM 138 H58 UNL 1 1.135 -3.437 0.432 1.00 0.00 H +HETATM 139 H59 UNL 1 3.208 -4.621 0.928 1.00 0.00 H +HETATM 140 H60 UNL 1 3.631 -3.452 2.184 1.00 0.00 H +HETATM 141 H61 UNL 1 1.771 -4.129 3.584 1.00 0.00 H +HETATM 142 H62 UNL 1 1.025 -5.047 2.288 1.00 0.00 H +HETATM 143 H63 UNL 1 2.074 -6.535 3.921 1.00 0.00 H +HETATM 144 H64 UNL 1 2.754 -6.731 2.317 1.00 0.00 H +HETATM 145 H65 UNL 1 4.490 -6.862 4.000 1.00 0.00 H +HETATM 146 H66 UNL 1 4.777 -5.487 2.949 1.00 0.00 H +HETATM 147 H67 UNL 1 3.361 -5.216 5.647 1.00 0.00 H +HETATM 148 H68 UNL 1 4.018 -3.914 4.661 1.00 0.00 H +HETATM 149 H69 UNL 1 5.616 -6.106 6.071 1.00 0.00 H +HETATM 150 H70 UNL 1 5.438 -4.443 6.619 1.00 0.00 H +HETATM 151 H71 UNL 1 6.832 -5.308 4.026 1.00 0.00 H +HETATM 152 H72 UNL 1 6.563 -3.639 4.517 1.00 0.00 H +HETATM 153 H73 UNL 1 8.821 -4.247 5.077 1.00 0.00 H +HETATM 154 H74 UNL 1 7.934 -4.029 6.584 1.00 0.00 H +HETATM 155 H75 UNL 1 9.443 -6.032 6.600 1.00 0.00 H +HETATM 156 H76 UNL 1 8.509 -6.746 5.273 1.00 0.00 H +HETATM 157 H77 UNL 1 7.758 -6.494 6.864 1.00 0.00 H +HETATM 158 H78 UNL 1 2.131 0.257 3.062 1.00 0.00 H +HETATM 159 H79 UNL 1 1.689 2.371 2.737 1.00 0.00 H +HETATM 160 H80 UNL 1 1.112 4.400 2.204 1.00 0.00 H +HETATM 161 H81 UNL 1 1.446 1.312 -2.072 1.00 0.00 H +HETATM 162 H82 UNL 1 2.432 -2.062 -2.987 1.00 0.00 H +HETATM 163 H83 UNL 1 -0.726 -2.318 -4.296 1.00 0.00 H +HETATM 164 H84 UNL 1 -2.946 -2.205 -4.001 1.00 0.00 H +HETATM 165 H85 UNL 1 -2.706 0.898 -0.081 1.00 0.00 H +HETATM 166 H86 UNL 1 -1.352 3.409 -0.266 1.00 0.00 H +HETATM 167 H87 UNL 1 1.545 3.555 -2.550 1.00 0.00 H +HETATM 168 H88 UNL 1 0.550 5.990 -2.134 1.00 0.00 H +HETATM 169 H89 UNL 1 1.071 5.742 -0.505 1.00 0.00 H +HETATM 170 H90 UNL 1 2.730 5.582 -3.055 1.00 0.00 H +HETATM 171 H91 UNL 1 2.716 6.891 -1.881 1.00 0.00 H +HETATM 172 H92 UNL 1 3.883 4.090 -1.513 1.00 0.00 H +HETATM 173 H93 UNL 1 3.602 5.177 -0.152 1.00 0.00 H +HETATM 174 H94 UNL 1 5.914 5.372 -0.880 1.00 0.00 H +HETATM 175 H95 UNL 1 5.063 6.890 -1.146 1.00 0.00 H +HETATM 176 H96 UNL 1 4.775 6.226 -3.596 1.00 0.00 H +HETATM 177 H97 UNL 1 5.751 4.793 -3.274 1.00 0.00 H +HETATM 178 H98 UNL 1 7.660 6.280 -2.589 1.00 0.00 H +HETATM 179 H99 UNL 1 6.641 7.699 -2.851 1.00 0.00 H +HETATM 180 HA0 UNL 1 7.511 5.675 -4.980 1.00 0.00 H +HETATM 181 HA1 UNL 1 6.350 6.971 -5.274 1.00 0.00 H +HETATM 182 HA2 UNL 1 8.064 8.672 -4.632 1.00 0.00 H +HETATM 183 HA3 UNL 1 9.234 7.383 -4.335 1.00 0.00 H +HETATM 184 HA4 UNL 1 7.834 7.839 -7.024 1.00 0.00 H +HETATM 185 HA5 UNL 1 9.134 6.693 -6.712 1.00 0.00 H +HETATM 186 HA6 UNL 1 9.896 8.749 -7.877 1.00 0.00 H +HETATM 187 HA7 UNL 1 9.340 9.750 -6.540 1.00 0.00 H +HETATM 188 HA8 UNL 1 11.031 8.735 -5.033 1.00 0.00 H +HETATM 189 HA9 UNL 1 11.809 9.336 -6.501 1.00 0.00 H +HETATM 190 HB0 UNL 1 11.516 7.598 -6.311 1.00 0.00 H +HETATM 191 HB1 UNL 1 0.893 4.391 -4.185 1.00 0.00 H +HETATM 192 HB2 UNL 1 -2.409 3.942 -5.075 1.00 0.00 H +CONECT 1 2 81 +CONECT 2 3 80 80 +CONECT 3 4 64 64 +CONECT 4 5 16 82 +CONECT 5 6 83 84 +CONECT 6 7 85 86 +CONECT 7 8 87 88 +CONECT 8 9 89 90 +CONECT 9 10 91 92 +CONECT 10 11 93 94 +CONECT 11 12 95 96 +CONECT 12 13 97 98 +CONECT 13 14 99 100 +CONECT 14 15 101 102 +CONECT 15 103 104 105 +CONECT 16 17 17 63 +CONECT 17 18 19 +CONECT 18 106 +CONECT 19 20 20 107 +CONECT 20 21 22 +CONECT 21 108 +CONECT 22 23 63 63 +CONECT 23 24 35 109 +CONECT 24 25 110 111 +CONECT 25 26 112 113 +CONECT 26 27 114 115 +CONECT 27 28 116 117 +CONECT 28 29 118 119 +CONECT 29 30 120 121 +CONECT 30 31 122 123 +CONECT 31 32 124 125 +CONECT 32 33 126 127 +CONECT 33 34 128 129 +CONECT 34 130 131 132 +CONECT 35 36 36 61 +CONECT 36 37 133 +CONECT 37 38 58 58 +CONECT 38 39 50 134 +CONECT 39 40 135 136 +CONECT 40 41 137 138 +CONECT 41 42 139 140 +CONECT 42 43 141 142 +CONECT 43 44 143 144 +CONECT 44 45 145 146 +CONECT 45 46 147 148 +CONECT 46 47 149 150 +CONECT 47 48 151 152 +CONECT 48 49 153 154 +CONECT 49 155 156 157 +CONECT 50 51 57 57 +CONECT 51 52 53 53 +CONECT 52 158 +CONECT 53 54 159 +CONECT 54 55 56 56 +CONECT 55 160 +CONECT 56 57 66 +CONECT 57 161 +CONECT 58 59 60 +CONECT 59 162 +CONECT 60 61 61 163 +CONECT 61 62 +CONECT 62 164 +CONECT 63 165 +CONECT 64 65 166 +CONECT 65 66 78 78 +CONECT 66 67 167 +CONECT 67 68 168 169 +CONECT 68 69 170 171 +CONECT 69 70 172 173 +CONECT 70 71 174 175 +CONECT 71 72 176 177 +CONECT 72 73 178 179 +CONECT 73 74 180 181 +CONECT 74 75 182 183 +CONECT 75 76 184 185 +CONECT 76 77 186 187 +CONECT 77 188 189 190 +CONECT 78 79 80 +CONECT 79 191 +CONECT 80 192 +END diff --git a/structures_3d/NLPGYPIHQCVVRO-UHFFFAOYSA-N.sdf b/structures_3d/NLPGYPIHQCVVRO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..70d2b0686ff8227e5b346c5e8b4a31d6667e23de --- /dev/null +++ b/structures_3d/NLPGYPIHQCVVRO-UHFFFAOYSA-N.sdf @@ -0,0 +1,393 @@ + + RDKit 3D + +192196 0 0 0 0 0 0 0 0999 V2000 + -4.5159 3.5498 -3.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2166 3.6092 -3.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9374 3.4557 -1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0715 3.1674 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7675 3.6011 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0114 3.8968 1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7485 2.6938 2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9195 1.7851 3.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2069 2.4832 4.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1614 3.1934 5.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4583 3.7765 6.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4860 4.9111 6.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7931 5.5046 7.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7135 6.3823 8.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9504 7.0334 9.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5305 1.7171 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7568 1.3802 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5723 2.3204 -1.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1816 0.0608 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3569 -0.9746 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9276 -2.2070 -1.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0726 -0.7143 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9837 -1.7216 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3394 -3.1539 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4839 -4.2468 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0263 -5.5566 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2382 -6.5842 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8257 -7.8938 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1907 -8.8768 -1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9719 -9.4172 -2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3223 -10.5021 -3.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1002 -9.9658 -4.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3123 -11.0564 -5.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0590 -10.5235 -7.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7623 -1.7089 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5011 -1.3805 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6756 -1.3798 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9877 -0.8949 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7323 -2.0173 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9051 -2.9040 1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7891 -3.9504 1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9936 -4.7584 2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7000 -6.0398 3.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1129 -5.8688 3.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1756 -4.9575 4.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5008 -5.0736 5.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7200 -4.6550 4.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0250 -4.6722 5.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4522 -6.0684 6.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8314 0.5053 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9113 0.8363 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2353 -0.1082 2.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6480 2.1391 1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3097 3.1414 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9801 4.3747 1.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2689 2.8837 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5222 1.5539 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5653 -1.7662 -2.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6401 -1.8850 -3.5161 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6752 -2.0476 -3.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8262 -2.0009 -2.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0325 -2.2705 -3.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6992 0.6555 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 3.5298 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5375 3.7552 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9060 3.8829 -1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2380 5.3875 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6423 5.7995 -1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7997 5.1450 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1377 5.8510 -1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5713 5.8283 -2.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8284 6.6709 -3.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2190 6.6847 -4.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3636 7.6635 -4.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7383 7.6751 -6.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7490 8.7644 -6.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1024 8.5930 -6.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8747 3.9084 -3.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0354 4.1635 -4.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1973 3.8255 -4.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5030 3.5764 -4.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8899 3.8360 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2168 4.5514 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1055 2.8937 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7242 4.4881 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7056 4.5535 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1760 2.0851 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6123 3.0699 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5803 1.0088 3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1686 1.2571 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6404 1.7252 4.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4687 3.1872 3.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9160 2.4760 5.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6985 3.9966 4.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2304 4.1471 7.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9244 2.9770 6.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7016 4.5304 5.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0111 5.7013 5.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9485 6.1149 6.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3685 4.7005 7.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5342 5.7876 8.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1581 7.1665 7.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5436 6.2773 10.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1188 7.6405 8.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6132 7.6872 9.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9771 2.9115 -2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1555 -0.1703 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5581 -2.7788 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6311 -1.2738 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5285 -3.4841 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2309 -3.1098 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5051 -4.4511 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1464 -3.9229 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9771 -5.3691 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3243 -5.9524 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2785 -6.7749 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9133 -6.1635 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1196 -8.3654 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7344 -7.6739 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8779 -8.3861 -2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7381 -9.7156 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4451 -8.6012 -3.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2673 -9.8438 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8929 -11.3007 -3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3858 -10.9526 -3.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5540 -9.1266 -5.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0758 -9.5834 -4.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8796 -11.8889 -5.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3443 -11.4570 -6.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4904 -9.7251 -7.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2162 -11.3232 -7.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0366 -10.1232 -6.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4333 -1.1023 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6824 -0.6820 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5902 -1.5913 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1662 -2.6930 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3892 -2.3065 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1346 -3.4373 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2081 -4.6210 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6307 -3.4522 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7713 -4.1289 3.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0253 -5.0470 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0744 -6.5349 3.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7541 -6.7306 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4901 -6.8624 4.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7765 -5.4874 2.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3615 -5.2163 5.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0177 -3.9144 4.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6157 -6.1056 6.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4378 -4.4427 6.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8324 -5.3079 4.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5631 -3.6390 4.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8210 -4.2468 5.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9342 -4.0291 6.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4429 -6.0317 6.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5087 -6.7461 5.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7576 -6.4942 6.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1312 0.2568 3.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6886 2.3714 2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1116 4.4005 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4457 1.3119 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4319 -2.0620 -2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7260 -2.3179 -4.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9462 -2.2052 -4.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7058 0.8979 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3515 3.4086 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5451 3.5547 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5499 5.9902 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0707 5.7416 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7297 5.5818 -3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7159 6.8906 -1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8832 4.0899 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6021 5.1771 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9136 5.3724 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0634 6.8905 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7745 6.2262 -3.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7507 4.7928 -3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6605 6.2796 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6413 7.6986 -2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5113 5.6751 -4.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3500 6.9705 -5.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0636 8.6722 -4.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2337 7.3834 -4.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8341 7.8388 -7.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1345 6.6935 -6.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8965 8.7495 -7.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3395 9.7503 -6.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0308 8.7353 -5.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8091 9.3363 -6.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5157 7.5976 -6.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8930 4.3913 -4.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4086 3.9423 -5.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 4 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 23 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 38 50 1 0 + 50 51 1 0 + 51 52 1 0 + 51 53 2 0 + 53 54 1 0 + 54 55 1 0 + 54 56 2 0 + 56 57 1 0 + 37 58 2 0 + 58 59 1 0 + 58 60 1 0 + 60 61 2 0 + 61 62 1 0 + 22 63 2 0 + 3 64 2 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 65 78 2 0 + 78 79 1 0 + 78 80 1 0 + 80 2 2 0 + 63 16 1 0 + 61 35 1 0 + 57 50 2 0 + 66 56 1 0 + 1 81 1 0 + 4 82 1 0 + 5 83 1 0 + 5 84 1 0 + 6 85 1 0 + 6 86 1 0 + 7 87 1 0 + 7 88 1 0 + 8 89 1 0 + 8 90 1 0 + 9 91 1 0 + 9 92 1 0 + 10 93 1 0 + 10 94 1 0 + 11 95 1 0 + 11 96 1 0 + 12 97 1 0 + 12 98 1 0 + 13 99 1 0 + 13100 1 0 + 14101 1 0 + 14102 1 0 + 15103 1 0 + 15104 1 0 + 15105 1 0 + 18106 1 0 + 19107 1 0 + 21108 1 0 + 23109 1 0 + 24110 1 0 + 24111 1 0 + 25112 1 0 + 25113 1 0 + 26114 1 0 + 26115 1 0 + 27116 1 0 + 27117 1 0 + 28118 1 0 + 28119 1 0 + 29120 1 0 + 29121 1 0 + 30122 1 0 + 30123 1 0 + 31124 1 0 + 31125 1 0 + 32126 1 0 + 32127 1 0 + 33128 1 0 + 33129 1 0 + 34130 1 0 + 34131 1 0 + 34132 1 0 + 36133 1 0 + 38134 1 0 + 39135 1 0 + 39136 1 0 + 40137 1 0 + 40138 1 0 + 41139 1 0 + 41140 1 0 + 42141 1 0 + 42142 1 0 + 43143 1 0 + 43144 1 0 + 44145 1 0 + 44146 1 0 + 45147 1 0 + 45148 1 0 + 46149 1 0 + 46150 1 0 + 47151 1 0 + 47152 1 0 + 48153 1 0 + 48154 1 0 + 49155 1 0 + 49156 1 0 + 49157 1 0 + 52158 1 0 + 53159 1 0 + 55160 1 0 + 57161 1 0 + 59162 1 0 + 60163 1 0 + 62164 1 0 + 63165 1 0 + 64166 1 0 + 66167 1 0 + 67168 1 0 + 67169 1 0 + 68170 1 0 + 68171 1 0 + 69172 1 0 + 69173 1 0 + 70174 1 0 + 70175 1 0 + 71176 1 0 + 71177 1 0 + 72178 1 0 + 72179 1 0 + 73180 1 0 + 73181 1 0 + 74182 1 0 + 74183 1 0 + 75184 1 0 + 75185 1 0 + 76186 1 0 + 76187 1 0 + 77188 1 0 + 77189 1 0 + 77190 1 0 + 79191 1 0 + 80192 1 0 +M END diff --git a/structures_3d/NLPGYPIHQCVVRO-UHFFFAOYSA-N.xyz b/structures_3d/NLPGYPIHQCVVRO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d46277dc0a2085e3b54a3af3e73ebd43c01991f1 --- /dev/null +++ b/structures_3d/NLPGYPIHQCVVRO-UHFFFAOYSA-N.xyz @@ -0,0 +1,194 @@ +192 + +O -4.515938 3.549841 -3.528380 +C -3.216634 3.609240 -3.094383 +C -2.937426 3.455709 -1.729719 +C -4.071522 3.167416 -0.738931 +C -3.767511 3.601123 0.724129 +C -5.011379 3.896755 1.580188 +C -5.748505 2.693766 2.172785 +C -4.919478 1.785079 3.087033 +C -4.206879 2.483165 4.251423 +C -5.161359 3.193438 5.216741 +C -4.458269 3.776478 6.450422 +C -3.486005 4.911101 6.110883 +C -2.793067 5.504553 7.341931 +C -3.713520 6.382342 8.192763 +C -2.950422 7.033389 9.337873 +C -4.530529 1.717068 -0.866408 +C -5.756766 1.380206 -1.437936 +O -6.572335 2.320374 -1.998916 +C -6.181633 0.060815 -1.501851 +C -5.356899 -0.974630 -1.054724 +O -5.927587 -2.206966 -1.164066 +C -4.072565 -0.714302 -0.563802 +C -2.983655 -1.721600 -0.164685 +C -3.339380 -3.153876 0.324631 +C -3.483907 -4.246794 -0.742674 +C -4.026316 -5.556588 -0.163560 +C -4.238184 -6.584196 -1.281050 +C -4.825727 -7.893821 -0.752678 +C -5.190749 -8.876834 -1.871635 +C -3.971863 -9.417233 -2.624060 +C -4.322274 -10.502137 -3.647934 +C -5.100176 -9.965760 -4.851436 +C -5.312290 -11.056418 -5.903747 +C -6.058960 -10.523545 -7.117509 +C -1.762279 -1.708853 -1.094558 +C -0.501088 -1.380496 -0.560700 +C 0.675600 -1.379786 -1.341630 +C 1.987732 -0.894880 -0.714792 +C 2.732250 -2.017281 0.055806 +C 1.905076 -2.903962 1.000517 +C 2.789144 -3.950371 1.687852 +C 1.993624 -4.758395 2.714973 +C 2.699954 -6.039779 3.168178 +C 4.112914 -5.868764 3.731301 +C 4.175621 -4.957510 4.959011 +C 5.500809 -5.073592 5.723746 +C 6.720022 -4.655007 4.899760 +C 8.025037 -4.672212 5.700467 +C 8.452169 -6.068418 6.132977 +C 1.831379 0.505315 -0.105589 +C 1.911277 0.836315 1.243355 +O 2.235266 -0.108178 2.169401 +C 1.648014 2.139071 1.678025 +C 1.309658 3.141388 0.761043 +O 0.980131 4.374716 1.241712 +C 1.268931 2.883715 -0.610440 +C 1.522242 1.553917 -1.009845 +C 0.565322 -1.766217 -2.679933 +O 1.640105 -1.884957 -3.516128 +C -0.675164 -2.047577 -3.245924 +C -1.826168 -2.000943 -2.460378 +O -3.032540 -2.270469 -3.035052 +C -3.699179 0.655463 -0.461626 +C -1.591186 3.529828 -1.319544 +C -0.537468 3.755179 -2.226039 +C 0.906000 3.882876 -1.717928 +C 1.237953 5.387456 -1.522310 +C 2.642276 5.799479 -1.983443 +C 3.799684 5.145011 -1.230042 +C 5.137732 5.851041 -1.490668 +C 5.571254 5.828346 -2.958650 +C 6.828438 6.670898 -3.187476 +C 7.219011 6.684685 -4.667999 +C 8.363611 7.663472 -4.940231 +C 8.738275 7.675097 -6.424323 +C 9.749008 8.764384 -6.790167 +C 11.102446 8.593013 -6.116450 +C -0.874735 3.908352 -3.582611 +O 0.035432 4.163536 -4.573799 +C -2.197273 3.825491 -4.016175 +H -4.502976 3.576449 -4.502569 +H -4.889948 3.836048 -1.039972 +H -3.216842 4.551409 0.684196 +H -3.105463 2.893741 1.234815 +H -5.724218 4.488077 0.991251 +H -4.705580 4.553471 2.403633 +H -6.175985 2.085093 1.371083 +H -6.612307 3.069903 2.736754 +H -5.580339 1.008814 3.491551 +H -4.168571 1.257100 2.489527 +H -3.640354 1.725221 4.806802 +H -3.468666 3.187209 3.853877 +H -5.915992 2.476010 5.559814 +H -5.698478 3.996586 4.701476 +H -5.230384 4.147091 7.133817 +H -3.924440 2.976997 6.979228 +H -2.701564 4.530353 5.448103 +H -4.011069 5.701320 5.561671 +H -1.948542 6.114924 6.994694 +H -2.368467 4.700479 7.955133 +H -4.534152 5.787575 8.606667 +H -4.158123 7.166463 7.569367 +H -2.543614 6.277328 10.017519 +H -2.118815 7.640459 8.963288 +H -3.613170 7.687228 9.914258 +H -5.977066 2.911541 -2.508740 +H -7.155472 -0.170287 -1.924391 +H -5.558138 -2.778784 -0.478802 +H -2.631067 -1.273784 0.781118 +H -2.528533 -3.484106 0.992045 +H -4.230863 -3.109819 0.962410 +H -2.505142 -4.451051 -1.193223 +H -4.146417 -3.922881 -1.547299 +H -4.977118 -5.369091 0.349483 +H -3.324266 -5.952353 0.580509 +H -3.278520 -6.774885 -1.775328 +H -4.913320 -6.163452 -2.035935 +H -4.119591 -8.365420 -0.057673 +H -5.734394 -7.673928 -0.179626 +H -5.877920 -8.386128 -2.569031 +H -5.738139 -9.715646 -1.426590 +H -3.445089 -8.601203 -3.131901 +H -3.267316 -9.843776 -1.898504 +H -4.892888 -11.300701 -3.160021 +H -3.385817 -10.952615 -3.999864 +H -4.554025 -9.126564 -5.300279 +H -6.075816 -9.583445 -4.529453 +H -5.879625 -11.888918 -5.468743 +H -4.344303 -11.457031 -6.228311 +H -5.490436 -9.725108 -7.606952 +H -6.216246 -11.323231 -7.848716 +H -7.036642 -10.123241 -6.832614 +H -0.433309 -1.102338 0.490178 +H 2.682353 -0.681950 -1.542092 +H 3.590202 -1.591338 0.591022 +H 3.166182 -2.693035 -0.696775 +H 1.389160 -2.306530 1.755707 +H 1.134574 -3.437323 0.431978 +H 3.208091 -4.620976 0.928264 +H 3.630692 -3.452198 2.184316 +H 1.771301 -4.128880 3.583670 +H 1.025288 -5.047049 2.287541 +H 2.074434 -6.534892 3.921022 +H 2.754135 -6.730616 2.316747 +H 4.490125 -6.862416 4.000434 +H 4.776534 -5.487426 2.949083 +H 3.361475 -5.216345 5.647229 +H 4.017733 -3.914407 4.660772 +H 5.615691 -6.105565 6.071151 +H 5.437797 -4.442661 6.619141 +H 6.832394 -5.307945 4.025546 +H 6.563106 -3.638966 4.517315 +H 8.821011 -4.246818 5.077425 +H 7.934215 -4.029118 6.584115 +H 9.442914 -6.031741 6.599798 +H 8.508710 -6.746092 5.273186 +H 7.757607 -6.494227 6.864081 +H 2.131159 0.256833 3.061735 +H 1.688608 2.371392 2.737197 +H 1.111647 4.400474 2.204327 +H 1.445748 1.311882 -2.072048 +H 2.431915 -2.062042 -2.986596 +H -0.726018 -2.317912 -4.295643 +H -2.946240 -2.205166 -4.000589 +H -2.705754 0.897852 -0.081069 +H -1.351500 3.408643 -0.265671 +H 1.545076 3.554718 -2.549646 +H 0.549874 5.990192 -2.133669 +H 1.070682 5.741562 -0.504947 +H 2.729659 5.581789 -3.054810 +H 2.715911 6.890597 -1.880513 +H 3.883154 4.089856 -1.512781 +H 3.602143 5.177108 -0.152318 +H 5.913586 5.372384 -0.880021 +H 5.063362 6.890459 -1.146099 +H 4.774525 6.226172 -3.595848 +H 5.750745 4.792785 -3.273908 +H 7.660477 6.279595 -2.588883 +H 6.641310 7.698550 -2.851435 +H 7.511276 5.675130 -4.980277 +H 6.349996 6.970526 -5.274385 +H 8.063648 8.672194 -4.631887 +H 9.233741 7.383365 -4.334802 +H 7.834084 7.838828 -7.024396 +H 9.134474 6.693457 -6.712211 +H 9.896478 8.749458 -7.877219 +H 9.339504 9.750293 -6.540158 +H 11.030796 8.735284 -5.032986 +H 11.809070 9.336313 -6.501451 +H 11.515666 7.597619 -6.311263 +H 0.892993 4.391324 -4.185236 +H -2.408589 3.942341 -5.075296 diff --git a/structures_3d/NLSCHDZTHVNDCP-UHFFFAOYSA-N.pdb b/structures_3d/NLSCHDZTHVNDCP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..257432b43dda7b9b35ce3b21e866e17c95aa0d7c --- /dev/null +++ b/structures_3d/NLSCHDZTHVNDCP-UHFFFAOYSA-N.pdb @@ -0,0 +1,7 @@ +HETATM 1 N1 UNL 1 -2.116 -0.549 1.271 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -1.669 0.616 1.097 1.00 0.00 O +HETATM 3 O2 UNL 1 -2.946 -0.859 2.329 1.00 0.00 O1- +HETATM 4 O3 UNL 1 -1.762 -1.532 0.377 1.00 0.00 O1- +HETATM 5 CS1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 CS1+ +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/NLSCHDZTHVNDCP-UHFFFAOYSA-N.sdf b/structures_3d/NLSCHDZTHVNDCP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..64a1b00b7489de10692a4ba9294a8e927de0392d --- /dev/null +++ b/structures_3d/NLSCHDZTHVNDCP-UHFFFAOYSA-N.sdf @@ -0,0 +1,14 @@ + + RDKit 3D + + 5 3 0 0 0 0 0 0 0 0999 V2000 + -2.1158 -0.5491 1.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6686 0.6164 1.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9458 -0.8587 2.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7619 -1.5320 0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Cs 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 4 1 1 3 -1 4 -1 5 1 +M END diff --git a/structures_3d/NLSCHDZTHVNDCP-UHFFFAOYSA-N.xyz b/structures_3d/NLSCHDZTHVNDCP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..df607fb29387a368d521708c58afcb7e72d177c9 --- /dev/null +++ b/structures_3d/NLSCHDZTHVNDCP-UHFFFAOYSA-N.xyz @@ -0,0 +1,7 @@ +5 + +N -2.115780 -0.549054 1.270767 +O -1.668556 0.616354 1.097141 +O -2.945829 -0.858726 2.328994 +O -1.761938 -1.532018 0.376992 +Cs -4.990559 0.713629 -2.431906 diff --git a/structures_3d/NLXLAEXVIDQMFP-UHFFFAOYSA-N.pdb b/structures_3d/NLXLAEXVIDQMFP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fc173a59d3db945e64ddfb4abdae550d19e30b81 --- /dev/null +++ b/structures_3d/NLXLAEXVIDQMFP-UHFFFAOYSA-N.pdb @@ -0,0 +1,8 @@ +HETATM 1 N1 UNL 1 -1.061 0.122 1.017 1.00 0.00 N1+ +HETATM 2 CL1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 CL1- +HETATM 3 H1 UNL 1 -1.736 0.821 1.350 1.00 0.00 H +HETATM 4 H2 UNL 1 -1.354 -0.812 1.326 1.00 0.00 H +HETATM 5 H3 UNL 1 -0.132 0.335 1.399 1.00 0.00 H +HETATM 6 H4 UNL 1 -1.023 0.146 -0.009 1.00 0.00 H +CONECT 1 3 4 5 6 +END diff --git a/structures_3d/NLXLAEXVIDQMFP-UHFFFAOYSA-N.sdf b/structures_3d/NLXLAEXVIDQMFP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0063ce1ca81eaebb5fab46421ed76738270ac609 --- /dev/null +++ b/structures_3d/NLXLAEXVIDQMFP-UHFFFAOYSA-N.sdf @@ -0,0 +1,16 @@ + + RDKit 3D + + 6 4 0 0 0 0 0 0 0 0999 V2000 + -1.0612 0.1224 1.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7362 0.8205 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3536 -0.8118 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1322 0.3346 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0227 0.1463 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 1 6 1 0 +M CHG 2 1 1 2 -1 +M END diff --git a/structures_3d/NLXLAEXVIDQMFP-UHFFFAOYSA-N.xyz b/structures_3d/NLXLAEXVIDQMFP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9a827fb93981e48c3792fc8b4414b9ddd1f20216 --- /dev/null +++ b/structures_3d/NLXLAEXVIDQMFP-UHFFFAOYSA-N.xyz @@ -0,0 +1,8 @@ +6 + +N -1.061173 0.122413 1.016564 +Cl -4.990559 0.713629 -2.431906 +H -1.736199 0.820523 1.350061 +H -1.353618 -0.811767 1.326432 +H -0.132205 0.334612 1.398960 +H -1.022669 0.146286 -0.009196 diff --git a/structures_3d/NNBFNNNWANBMTI-UHFFFAOYSA-M.pdb b/structures_3d/NNBFNNNWANBMTI-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0ded033200b22aaaaa674553453b8331be59fc9d --- /dev/null +++ b/structures_3d/NNBFNNNWANBMTI-UHFFFAOYSA-M.pdb @@ -0,0 +1,92 @@ +HETATM 1 C1 UNL 1 -6.425 2.085 -0.092 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.446 2.104 1.071 1.00 0.00 C +HETATM 3 N1 UNL 1 -4.855 0.779 1.309 1.00 0.00 N +HETATM 4 C3 UNL 1 -5.632 -0.136 2.161 1.00 0.00 C +HETATM 5 C4 UNL 1 -6.285 -1.252 1.355 1.00 0.00 C +HETATM 6 C5 UNL 1 -3.653 0.397 0.721 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.944 -0.743 1.140 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.729 -1.133 0.557 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.172 -0.383 -0.477 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.851 0.749 -0.922 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.065 1.126 -0.328 1.00 0.00 C +HETATM 12 C11 UNL 1 0.122 -0.781 -1.089 1.00 0.00 C +HETATM 13 C12 UNL 1 1.304 -0.305 -0.595 1.00 0.00 C +HETATM 14 C13 UNL 1 1.351 0.598 0.558 1.00 0.00 C +HETATM 15 C14 UNL 1 2.496 1.115 1.025 1.00 0.00 C +HETATM 16 C15 UNL 1 3.821 0.803 0.391 1.00 0.00 C +HETATM 17 N2 UNL 1 4.941 1.346 0.792 1.00 0.00 N1+ +HETATM 18 C16 UNL 1 6.275 1.063 0.133 1.00 0.00 C +HETATM 19 C17 UNL 1 6.895 -0.198 0.707 1.00 0.00 C +HETATM 20 C18 UNL 1 5.005 2.376 1.901 1.00 0.00 C +HETATM 21 C19 UNL 1 5.063 1.695 3.256 1.00 0.00 C +HETATM 22 C20 UNL 1 3.759 -0.191 -0.734 1.00 0.00 C +HETATM 23 C21 UNL 1 2.593 -0.688 -1.173 1.00 0.00 C +HETATM 24 C22 UNL 1 0.101 -1.702 -2.257 1.00 0.00 C +HETATM 25 C23 UNL 1 0.134 -3.089 -2.064 1.00 0.00 C +HETATM 26 C24 UNL 1 0.120 -3.951 -3.161 1.00 0.00 C +HETATM 27 C25 UNL 1 0.070 -3.434 -4.455 1.00 0.00 C +HETATM 28 C26 UNL 1 0.030 -2.055 -4.655 1.00 0.00 C +HETATM 29 C27 UNL 1 0.044 -1.189 -3.560 1.00 0.00 C +HETATM 30 H1 UNL 1 -6.800 3.095 -0.286 1.00 0.00 H +HETATM 31 H2 UNL 1 -5.960 1.712 -1.010 1.00 0.00 H +HETATM 32 H3 UNL 1 -7.286 1.447 0.129 1.00 0.00 H +HETATM 33 H4 UNL 1 -5.977 2.439 1.972 1.00 0.00 H +HETATM 34 H5 UNL 1 -4.674 2.866 0.911 1.00 0.00 H +HETATM 35 H6 UNL 1 -6.430 0.416 2.675 1.00 0.00 H +HETATM 36 H7 UNL 1 -5.012 -0.547 2.965 1.00 0.00 H +HETATM 37 H8 UNL 1 -5.545 -1.891 0.865 1.00 0.00 H +HETATM 38 H9 UNL 1 -6.941 -0.850 0.577 1.00 0.00 H +HETATM 39 H10 UNL 1 -6.890 -1.884 2.012 1.00 0.00 H +HETATM 40 H11 UNL 1 -3.320 -1.366 1.946 1.00 0.00 H +HETATM 41 H12 UNL 1 -1.233 -2.028 0.923 1.00 0.00 H +HETATM 42 H13 UNL 1 -1.455 1.347 -1.738 1.00 0.00 H +HETATM 43 H14 UNL 1 -3.554 2.005 -0.737 1.00 0.00 H +HETATM 44 H15 UNL 1 0.425 0.861 1.064 1.00 0.00 H +HETATM 45 H16 UNL 1 2.432 1.768 1.887 1.00 0.00 H +HETATM 46 H17 UNL 1 6.127 0.996 -0.949 1.00 0.00 H +HETATM 47 H18 UNL 1 6.936 1.920 0.298 1.00 0.00 H +HETATM 48 H19 UNL 1 6.240 -1.068 0.600 1.00 0.00 H +HETATM 49 H20 UNL 1 7.834 -0.419 0.190 1.00 0.00 H +HETATM 50 H21 UNL 1 7.124 -0.084 1.771 1.00 0.00 H +HETATM 51 H22 UNL 1 5.894 2.998 1.750 1.00 0.00 H +HETATM 52 H23 UNL 1 4.145 3.045 1.811 1.00 0.00 H +HETATM 53 H24 UNL 1 4.212 1.028 3.422 1.00 0.00 H +HETATM 54 H25 UNL 1 5.976 1.102 3.368 1.00 0.00 H +HETATM 55 H26 UNL 1 5.059 2.447 4.051 1.00 0.00 H +HETATM 56 H27 UNL 1 4.663 -0.539 -1.218 1.00 0.00 H +HETATM 57 H28 UNL 1 2.617 -1.407 -1.989 1.00 0.00 H +HETATM 58 H29 UNL 1 0.164 -3.506 -1.060 1.00 0.00 H +HETATM 59 H30 UNL 1 0.138 -5.028 -3.008 1.00 0.00 H +HETATM 60 H31 UNL 1 0.049 -4.108 -5.309 1.00 0.00 H +HETATM 61 H32 UNL 1 -0.023 -1.655 -5.665 1.00 0.00 H +HETATM 62 H33 UNL 1 0.002 -0.116 -3.730 1.00 0.00 H +CONECT 1 2 30 31 32 +CONECT 2 3 33 34 +CONECT 3 4 6 +CONECT 4 5 35 36 +CONECT 5 37 38 39 +CONECT 6 7 11 11 +CONECT 7 8 8 40 +CONECT 8 9 41 +CONECT 9 10 10 12 +CONECT 10 11 42 +CONECT 11 43 +CONECT 12 13 13 24 +CONECT 13 14 23 +CONECT 14 15 15 44 +CONECT 15 16 45 +CONECT 16 17 17 22 +CONECT 17 18 20 +CONECT 18 19 46 47 +CONECT 19 48 49 50 +CONECT 20 21 51 52 +CONECT 21 53 54 55 +CONECT 22 23 23 56 +CONECT 23 57 +CONECT 24 25 25 29 +CONECT 25 26 58 +CONECT 26 27 27 59 +CONECT 27 28 60 +CONECT 28 29 29 61 +CONECT 29 62 +END diff --git a/structures_3d/NNBFNNNWANBMTI-UHFFFAOYSA-M.sdf b/structures_3d/NNBFNNNWANBMTI-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fe1af55923780d6c8d1214207b5f3bb5ec4146d8 --- /dev/null +++ b/structures_3d/NNBFNNNWANBMTI-UHFFFAOYSA-M.sdf @@ -0,0 +1,132 @@ + + RDKit 3D + + 62 64 0 0 0 0 0 0 0 0999 V2000 + -6.4249 2.0847 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4458 2.1043 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8555 0.7787 1.3086 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6325 -0.1359 2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2849 -1.2515 1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6533 0.3973 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9442 -0.7427 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7295 -1.1334 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1719 -0.3833 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8513 0.7488 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0651 1.1259 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1224 -0.7809 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3039 -0.3050 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3507 0.5975 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4956 1.1152 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8213 0.8028 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9412 1.3460 0.7921 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2752 1.0631 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8946 -0.1975 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0053 2.3756 1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0631 1.6947 3.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7587 -0.1913 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5933 -0.6878 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1013 -1.7017 -2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1344 -3.0891 -2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1204 -3.9515 -3.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0699 -3.4341 -4.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0300 -2.0548 -4.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0441 -1.1892 -3.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8000 3.0948 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9603 1.7123 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2865 1.4474 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9768 2.4388 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6738 2.8658 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4299 0.4156 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0124 -0.5471 2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5454 -1.8914 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9412 -0.8495 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8898 -1.8841 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3195 -1.3658 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2329 -2.0283 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4553 1.3473 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5538 2.0053 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4245 0.8614 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4322 1.7681 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1268 0.9956 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9358 1.9204 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2397 -1.0678 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8338 -0.4194 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1239 -0.0840 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8936 2.9975 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1446 3.0450 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2115 1.0276 3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9755 1.1017 3.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0595 2.4472 4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6633 -0.5390 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6165 -1.4072 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1638 -3.5063 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1380 -5.0279 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0493 -4.1077 -5.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0231 -1.6551 -5.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0017 -0.1164 -3.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 3 + 17 18 1 0 + 18 19 1 0 + 17 20 1 0 + 20 21 1 0 + 16 22 1 0 + 22 23 2 0 + 12 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 11 6 2 0 + 23 13 1 0 + 29 24 1 0 + 1 30 1 0 + 1 31 1 0 + 1 32 1 0 + 2 33 1 0 + 2 34 1 0 + 4 35 1 0 + 4 36 1 0 + 5 37 1 0 + 5 38 1 0 + 5 39 1 0 + 7 40 1 0 + 8 41 1 0 + 10 42 1 0 + 11 43 1 0 + 14 44 1 0 + 15 45 1 0 + 18 46 1 0 + 18 47 1 0 + 19 48 1 0 + 19 49 1 0 + 19 50 1 0 + 20 51 1 0 + 20 52 1 0 + 21 53 1 0 + 21 54 1 0 + 21 55 1 0 + 22 56 1 0 + 23 57 1 0 + 25 58 1 0 + 26 59 1 0 + 27 60 1 0 + 28 61 1 0 + 29 62 1 0 +M CHG 1 17 1 +M END diff --git a/structures_3d/NNBFNNNWANBMTI-UHFFFAOYSA-M.xyz b/structures_3d/NNBFNNNWANBMTI-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..031e015a606bbed46291c79ac97e898098d4b9a0 --- /dev/null +++ b/structures_3d/NNBFNNNWANBMTI-UHFFFAOYSA-M.xyz @@ -0,0 +1,64 @@ +62 + +C -6.424902 2.084715 -0.092446 +C -5.445827 2.104298 1.071285 +N -4.855453 0.778702 1.308556 +C -5.632495 -0.135944 2.160740 +C -6.284946 -1.251542 1.354836 +C -3.653342 0.397345 0.721099 +C -2.944216 -0.742701 1.139739 +C -1.729464 -1.133418 0.556815 +C -1.171862 -0.383263 -0.476568 +C -1.851282 0.748775 -0.922061 +C -3.065070 1.125935 -0.328023 +C 0.122400 -0.780905 -1.089263 +C 1.303918 -0.304998 -0.594579 +C 1.350732 0.597512 0.557527 +C 2.495580 1.115165 1.024918 +C 3.821259 0.802849 0.390897 +N 4.941217 1.345957 0.792123 +C 6.275199 1.063086 0.133112 +C 6.894603 -0.197500 0.706797 +C 5.005257 2.375592 1.901100 +C 5.063066 1.694723 3.255704 +C 3.758716 -0.191294 -0.734048 +C 2.593282 -0.687797 -1.172938 +C 0.101278 -1.701666 -2.257214 +C 0.134448 -3.089068 -2.063687 +C 0.120353 -3.951480 -3.161102 +C 0.069917 -3.434100 -4.454916 +C 0.029981 -2.054777 -4.655062 +C 0.044065 -1.189156 -3.560170 +H -6.799986 3.094758 -0.285561 +H -5.960269 1.712345 -1.010289 +H -7.286495 1.447399 0.128643 +H -5.976766 2.438776 1.971557 +H -4.673781 2.865790 0.911021 +H -6.429851 0.415606 2.674530 +H -5.012363 -0.547114 2.964989 +H -5.545424 -1.891431 0.864956 +H -6.941166 -0.849519 0.577249 +H -6.889759 -1.884150 2.012420 +H -3.319519 -1.365778 1.945871 +H -1.232891 -2.028344 0.922681 +H -1.455324 1.347307 -1.738286 +H -3.553775 2.005348 -0.736689 +H 0.424520 0.861416 1.064027 +H 2.432239 1.768108 1.887224 +H 6.126821 0.995641 -0.948701 +H 6.935776 1.920448 0.298375 +H 6.239675 -1.067828 0.599944 +H 7.833756 -0.419371 0.189613 +H 7.123915 -0.083953 1.770523 +H 5.893599 2.997511 1.750058 +H 4.144631 3.044981 1.810941 +H 4.211516 1.027620 3.421986 +H 5.975527 1.101663 3.368348 +H 5.059484 2.447230 4.050964 +H 4.663322 -0.538968 -1.218470 +H 2.616525 -1.407164 -1.988838 +H 0.163794 -3.506346 -1.060306 +H 0.138005 -5.027888 -3.008136 +H 0.049283 -4.107668 -5.308662 +H -0.023090 -1.655120 -5.664895 +H 0.001656 -0.116351 -3.730253 diff --git a/structures_3d/NNJVILVZKWQKPM-UHFFFAOYSA-N.pdb b/structures_3d/NNJVILVZKWQKPM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..83c7b7b584aef47f8baf51d164ce15890ef5d6de --- /dev/null +++ b/structures_3d/NNJVILVZKWQKPM-UHFFFAOYSA-N.pdb @@ -0,0 +1,56 @@ +HETATM 1 C1 UNL 1 -2.668 -0.947 -1.683 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.265 0.342 -0.975 1.00 0.00 C +HETATM 3 N1 UNL 1 -1.957 0.141 0.456 1.00 0.00 N +HETATM 4 C3 UNL 1 -3.115 -0.298 1.255 1.00 0.00 C +HETATM 5 C4 UNL 1 -4.317 0.641 1.293 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.352 1.377 1.031 1.00 0.00 C +HETATM 7 C6 UNL 1 0.149 1.492 0.699 1.00 0.00 C +HETATM 8 O1 UNL 1 0.746 2.544 0.904 1.00 0.00 O +HETATM 9 N2 UNL 1 0.688 0.292 0.277 1.00 0.00 N +HETATM 10 C7 UNL 1 2.019 -0.044 -0.055 1.00 0.00 C +HETATM 11 C8 UNL 1 2.951 0.847 -0.629 1.00 0.00 C +HETATM 12 C9 UNL 1 4.271 0.408 -0.855 1.00 0.00 C +HETATM 13 C10 UNL 1 4.656 -0.900 -0.587 1.00 0.00 C +HETATM 14 C11 UNL 1 3.723 -1.800 -0.091 1.00 0.00 C +HETATM 15 C12 UNL 1 2.406 -1.391 0.175 1.00 0.00 C +HETATM 16 C13 UNL 1 1.455 -2.419 0.736 1.00 0.00 C +HETATM 17 C14 UNL 1 2.636 2.246 -1.083 1.00 0.00 C +HETATM 18 H1 UNL 1 -2.744 -0.771 -2.761 1.00 0.00 H +HETATM 19 H2 UNL 1 -3.640 -1.314 -1.342 1.00 0.00 H +HETATM 20 H3 UNL 1 -1.922 -1.733 -1.525 1.00 0.00 H +HETATM 21 H4 UNL 1 -3.042 1.102 -1.119 1.00 0.00 H +HETATM 22 H5 UNL 1 -1.374 0.718 -1.492 1.00 0.00 H +HETATM 23 H6 UNL 1 -2.778 -0.474 2.285 1.00 0.00 H +HETATM 24 H7 UNL 1 -3.446 -1.284 0.908 1.00 0.00 H +HETATM 25 H8 UNL 1 -4.046 1.632 1.669 1.00 0.00 H +HETATM 26 H9 UNL 1 -4.774 0.756 0.306 1.00 0.00 H +HETATM 27 H10 UNL 1 -5.082 0.233 1.961 1.00 0.00 H +HETATM 28 H11 UNL 1 -1.400 1.350 2.126 1.00 0.00 H +HETATM 29 H12 UNL 1 -1.867 2.279 0.681 1.00 0.00 H +HETATM 30 H13 UNL 1 0.029 -0.471 0.409 1.00 0.00 H +HETATM 31 H14 UNL 1 5.008 1.093 -1.271 1.00 0.00 H +HETATM 32 H15 UNL 1 5.677 -1.219 -0.780 1.00 0.00 H +HETATM 33 H16 UNL 1 4.033 -2.825 0.099 1.00 0.00 H +HETATM 34 H17 UNL 1 1.068 -2.092 1.707 1.00 0.00 H +HETATM 35 H18 UNL 1 1.947 -3.385 0.891 1.00 0.00 H +HETATM 36 H19 UNL 1 0.624 -2.585 0.042 1.00 0.00 H +HETATM 37 H20 UNL 1 3.272 2.529 -1.931 1.00 0.00 H +HETATM 38 H21 UNL 1 1.609 2.329 -1.451 1.00 0.00 H +HETATM 39 H22 UNL 1 2.822 2.963 -0.279 1.00 0.00 H +CONECT 1 2 18 19 20 +CONECT 2 3 21 22 +CONECT 3 4 6 +CONECT 4 5 23 24 +CONECT 5 25 26 27 +CONECT 6 7 28 29 +CONECT 7 8 8 9 +CONECT 9 10 30 +CONECT 10 11 11 15 +CONECT 11 12 17 +CONECT 12 13 13 31 +CONECT 13 14 32 +CONECT 14 15 15 33 +CONECT 15 16 +CONECT 16 34 35 36 +CONECT 17 37 38 39 +END diff --git a/structures_3d/NNJVILVZKWQKPM-UHFFFAOYSA-N.sdf b/structures_3d/NNJVILVZKWQKPM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d13695986bb54069d8d5c9fab58ddf05cd074d49 --- /dev/null +++ b/structures_3d/NNJVILVZKWQKPM-UHFFFAOYSA-N.sdf @@ -0,0 +1,83 @@ + + RDKit 3D + + 39 39 0 0 0 0 0 0 0 0999 V2000 + -2.6677 -0.9470 -1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2652 0.3420 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9566 0.1408 0.4558 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1146 -0.2985 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3165 0.6413 1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3519 1.3771 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1489 1.4921 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7456 2.5443 0.9039 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6880 0.2919 0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0186 -0.0435 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9505 0.8470 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2713 0.4082 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6562 -0.9000 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7235 -1.7997 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4058 -1.3910 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4546 -2.4188 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6358 2.2460 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7444 -0.7711 -2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6403 -1.3139 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9221 -1.7334 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0416 1.1023 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3735 0.7178 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7783 -0.4736 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4455 -1.2840 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0461 1.6324 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7738 0.7557 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0820 0.2332 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4005 1.3499 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8674 2.2788 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0289 -0.4710 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0078 1.0934 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6767 -1.2189 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0331 -2.8249 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0681 -2.0920 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9474 -3.3846 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6236 -2.5847 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2719 2.5287 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6093 2.3290 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8224 2.9631 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 11 17 1 0 + 15 10 1 0 + 1 18 1 0 + 1 19 1 0 + 1 20 1 0 + 2 21 1 0 + 2 22 1 0 + 4 23 1 0 + 4 24 1 0 + 5 25 1 0 + 5 26 1 0 + 5 27 1 0 + 6 28 1 0 + 6 29 1 0 + 9 30 1 0 + 12 31 1 0 + 13 32 1 0 + 14 33 1 0 + 16 34 1 0 + 16 35 1 0 + 16 36 1 0 + 17 37 1 0 + 17 38 1 0 + 17 39 1 0 +M END diff --git a/structures_3d/NNJVILVZKWQKPM-UHFFFAOYSA-N.xyz b/structures_3d/NNJVILVZKWQKPM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5d02116e331e027bc9c4a417668b6a02ac51a734 --- /dev/null +++ b/structures_3d/NNJVILVZKWQKPM-UHFFFAOYSA-N.xyz @@ -0,0 +1,41 @@ +39 + +C -2.667727 -0.947048 -1.682709 +C -2.265168 0.342030 -0.974904 +N -1.956577 0.140796 0.455776 +C -3.114608 -0.298451 1.254870 +C -4.316510 0.641298 1.292658 +C -1.351853 1.377089 1.030567 +C 0.148929 1.492091 0.699020 +O 0.745598 2.544267 0.903936 +N 0.687983 0.291914 0.277161 +C 2.018568 -0.043535 -0.054800 +C 2.950503 0.847048 -0.628747 +C 4.271261 0.408205 -0.854981 +C 4.656246 -0.899960 -0.586978 +C 3.723457 -1.799669 -0.091464 +C 2.405824 -1.391049 0.174797 +C 1.454625 -2.418764 0.735663 +C 2.635835 2.246050 -1.083159 +H -2.744439 -0.771123 -2.760893 +H -3.640288 -1.313853 -1.341557 +H -1.922113 -1.733445 -1.524663 +H -3.041575 1.102287 -1.118814 +H -1.373544 0.717781 -1.491624 +H -2.778254 -0.473576 2.285190 +H -3.445505 -1.284021 0.907685 +H -4.046101 1.632352 1.669160 +H -4.773841 0.755693 0.305611 +H -5.082021 0.233225 1.961303 +H -1.400496 1.349870 2.126426 +H -1.867380 2.278823 0.680905 +H 0.028872 -0.470979 0.408537 +H 5.007752 1.093391 -1.271497 +H 5.676725 -1.218914 -0.780067 +H 4.033150 -2.824913 0.098701 +H 1.068073 -2.092038 1.706531 +H 1.947414 -3.384595 0.891318 +H 0.623626 -2.584747 0.042426 +H 3.271884 2.528673 -1.930814 +H 1.609290 2.328992 -1.451389 +H 2.822386 2.963064 -0.279178 diff --git a/structures_3d/NNMXSTWQJRPBJZ-UHFFFAOYSA-K.pdb b/structures_3d/NNMXSTWQJRPBJZ-UHFFFAOYSA-K.pdb new file mode 100644 index 0000000000000000000000000000000000000000..820ef224c9c53d5d9c5ec1bd3071f6b745e8e99d --- /dev/null +++ b/structures_3d/NNMXSTWQJRPBJZ-UHFFFAOYSA-K.pdb @@ -0,0 +1,2 @@ +HETATM 1 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +END diff --git a/structures_3d/NNMXSTWQJRPBJZ-UHFFFAOYSA-K.sdf b/structures_3d/NNMXSTWQJRPBJZ-UHFFFAOYSA-K.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ad1f125295418df2091e8624fce1e7ef952be6b2 --- /dev/null +++ b/structures_3d/NNMXSTWQJRPBJZ-UHFFFAOYSA-K.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/NNMXSTWQJRPBJZ-UHFFFAOYSA-K.xyz b/structures_3d/NNMXSTWQJRPBJZ-UHFFFAOYSA-K.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7d9d8ad4dd74afbc00f97307dd244ffcee7c6601 --- /dev/null +++ b/structures_3d/NNMXSTWQJRPBJZ-UHFFFAOYSA-K.xyz @@ -0,0 +1,3 @@ +1 + +Cl 0.000000 0.000000 0.000000 diff --git a/structures_3d/NNPPMTNAJDCUHE-LSURFNHSSA-N.pdb b/structures_3d/NNPPMTNAJDCUHE-LSURFNHSSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bae5a1f2730fede91a3ed059ac8f6db3a2573ac4 --- /dev/null +++ b/structures_3d/NNPPMTNAJDCUHE-LSURFNHSSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 C1 UNL 1 -0.849 -1.075 -0.479 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.156 -0.019 0.379 1.00 0.00 C +HETATM 3 C3 UNL 1 1.344 -0.294 0.461 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.415 1.379 -0.177 1.00 0.00 C +HETATM 5 H1 UNL 1 -1.929 -0.898 -0.516 1.00 0.00 H +HETATM 6 H2 UNL 1 -0.469 -1.067 -1.506 1.00 0.00 H +HETATM 7 H3 UNL 1 -0.689 -2.077 -0.066 1.00 0.00 H +HETATM 8 H4 UNL 1 -0.572 -0.070 1.393 1.00 0.00 H +HETATM 9 H5 UNL 1 1.811 -0.255 -0.529 1.00 0.00 H +HETATM 10 H6 UNL 1 1.535 -1.285 0.887 1.00 0.00 H +HETATM 11 H7 UNL 1 1.840 0.444 1.100 1.00 0.00 H +HETATM 12 H8 UNL 1 -0.018 1.485 -1.192 1.00 0.00 H +HETATM 13 H9 UNL 1 -1.489 1.591 -0.210 1.00 0.00 H +HETATM 14 H10 UNL 1 0.056 2.141 0.453 1.00 0.00 H +CONECT 1 2 5 6 7 +CONECT 2 3 4 8 +CONECT 3 9 10 11 +CONECT 4 12 13 14 +END diff --git a/structures_3d/NNPPMTNAJDCUHE-LSURFNHSSA-N.sdf b/structures_3d/NNPPMTNAJDCUHE-LSURFNHSSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8838d71c4570e784eb29909eef9234f929682d72 --- /dev/null +++ b/structures_3d/NNPPMTNAJDCUHE-LSURFNHSSA-N.sdf @@ -0,0 +1,32 @@ + + RDKit 3D + + 14 13 0 0 0 0 0 0 0 0999 V2000 + -0.8492 -1.0752 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1557 -0.0191 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3441 -0.2944 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4154 1.3793 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9292 -0.8975 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4689 -1.0669 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6892 -2.0770 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5719 -0.0703 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8114 -0.2551 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5346 -1.2854 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8403 0.4444 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0179 1.4849 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4893 1.5910 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0564 2.1413 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 1 5 1 0 + 1 6 1 0 + 1 7 1 0 + 2 8 1 0 + 3 9 1 0 + 3 10 1 0 + 3 11 1 0 + 4 12 1 0 + 4 13 1 0 + 4 14 1 0 +M END diff --git a/structures_3d/NNPPMTNAJDCUHE-LSURFNHSSA-N.xyz b/structures_3d/NNPPMTNAJDCUHE-LSURFNHSSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0e0b849d55397656a91272ca2e09e599588f4f2e --- /dev/null +++ b/structures_3d/NNPPMTNAJDCUHE-LSURFNHSSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C -0.849231 -1.075167 -0.478523 +C -0.155728 -0.019142 0.379283 +C 1.344096 -0.294362 0.461430 +C -0.415372 1.379299 -0.176516 +H -1.929214 -0.897511 -0.515835 +H -0.468950 -1.066929 -1.505741 +H -0.689216 -2.077034 -0.066243 +H -0.571889 -0.070295 1.392862 +H 1.811377 -0.255147 -0.528503 +H 1.534572 -1.285384 0.886763 +H 1.840332 0.444414 1.099611 +H -0.017883 1.484891 -1.191755 +H -1.489328 1.591047 -0.209632 +H 0.056434 2.141321 0.452798 diff --git a/structures_3d/NOHRVJYSULRUDZ-XRKGNMEKSA-N.pdb b/structures_3d/NOHRVJYSULRUDZ-XRKGNMEKSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b0a9034294b4f52f868cece6e9a29cbdff5f46c0 --- /dev/null +++ b/structures_3d/NOHRVJYSULRUDZ-XRKGNMEKSA-N.pdb @@ -0,0 +1,75 @@ +HETATM 1 C1 UNL 1 2.723 3.996 0.043 1.00 0.00 C +HETATM 2 O1 UNL 1 1.545 3.807 -0.733 1.00 0.00 O +HETATM 3 C2 UNL 1 0.619 2.893 -0.142 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.674 3.020 -0.976 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.349 1.992 -1.551 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.885 0.555 -1.396 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.078 0.505 -0.117 1.00 0.00 C +HETATM 8 C7 UNL 1 1.125 1.439 -0.204 1.00 0.00 C +HETATM 9 O2 UNL 1 2.054 0.925 0.797 1.00 0.00 O +HETATM 10 C8 UNL 1 1.919 -0.449 0.587 1.00 0.00 C +HETATM 11 C9 UNL 1 0.707 -0.734 -0.028 1.00 0.00 C +HETATM 12 C10 UNL 1 0.307 -1.962 -0.500 1.00 0.00 C +HETATM 13 C11 UNL 1 -0.956 -2.016 -1.329 1.00 0.00 C +HETATM 14 C12 UNL 1 -1.836 -0.683 -1.308 1.00 0.00 C +HETATM 15 N1 UNL 1 -2.812 -0.580 -0.055 1.00 0.00 N1+ +HETATM 16 C13 UNL 1 -2.427 0.546 0.918 1.00 0.00 C +HETATM 17 C14 UNL 1 -0.931 0.600 1.179 1.00 0.00 C +HETATM 18 C15 UNL 1 -2.942 -1.881 0.747 1.00 0.00 C +HETATM 19 C16 UNL 1 -4.222 -0.255 -0.586 1.00 0.00 C +HETATM 20 C17 UNL 1 1.194 -3.002 -0.255 1.00 0.00 C +HETATM 21 C18 UNL 1 2.418 -2.759 0.437 1.00 0.00 C +HETATM 22 C19 UNL 1 2.801 -1.468 0.861 1.00 0.00 C +HETATM 23 O3 UNL 1 3.958 -1.129 1.490 1.00 0.00 O +HETATM 24 C20 UNL 1 4.894 -2.172 1.730 1.00 0.00 C +HETATM 25 H1 UNL 1 3.302 4.805 -0.412 1.00 0.00 H +HETATM 26 H2 UNL 1 3.339 3.094 0.038 1.00 0.00 H +HETATM 27 H3 UNL 1 2.473 4.283 1.069 1.00 0.00 H +HETATM 28 H4 UNL 1 0.417 3.215 0.886 1.00 0.00 H +HETATM 29 H5 UNL 1 -1.018 4.041 -1.137 1.00 0.00 H +HETATM 30 H6 UNL 1 -2.204 2.205 -2.189 1.00 0.00 H +HETATM 31 H7 UNL 1 -0.248 0.374 -2.277 1.00 0.00 H +HETATM 32 H8 UNL 1 1.658 1.337 -1.168 1.00 0.00 H +HETATM 33 H9 UNL 1 -1.542 -2.906 -1.086 1.00 0.00 H +HETATM 34 H10 UNL 1 -0.628 -2.151 -2.369 1.00 0.00 H +HETATM 35 H11 UNL 1 -2.486 -0.712 -2.191 1.00 0.00 H +HETATM 36 H12 UNL 1 -2.980 0.390 1.853 1.00 0.00 H +HETATM 37 H13 UNL 1 -2.792 1.490 0.502 1.00 0.00 H +HETATM 38 H14 UNL 1 -0.725 1.528 1.724 1.00 0.00 H +HETATM 39 H15 UNL 1 -0.679 -0.197 1.891 1.00 0.00 H +HETATM 40 H16 UNL 1 -3.670 -1.722 1.550 1.00 0.00 H +HETATM 41 H17 UNL 1 -1.972 -2.134 1.180 1.00 0.00 H +HETATM 42 H18 UNL 1 -3.309 -2.667 0.082 1.00 0.00 H +HETATM 43 H19 UNL 1 -4.894 -0.131 0.269 1.00 0.00 H +HETATM 44 H20 UNL 1 -4.551 -1.087 -1.215 1.00 0.00 H +HETATM 45 H21 UNL 1 -4.168 0.669 -1.169 1.00 0.00 H +HETATM 46 H22 UNL 1 0.983 -4.011 -0.604 1.00 0.00 H +HETATM 47 H23 UNL 1 3.071 -3.613 0.603 1.00 0.00 H +HETATM 48 H24 UNL 1 4.474 -2.932 2.399 1.00 0.00 H +HETATM 49 H25 UNL 1 5.764 -1.734 2.228 1.00 0.00 H +HETATM 50 H26 UNL 1 5.237 -2.619 0.791 1.00 0.00 H +CONECT 1 2 25 26 27 +CONECT 2 3 +CONECT 3 4 8 28 +CONECT 4 5 5 29 +CONECT 5 6 30 +CONECT 6 7 14 31 +CONECT 7 8 11 17 +CONECT 8 9 32 +CONECT 9 10 +CONECT 10 11 22 22 +CONECT 11 12 12 +CONECT 12 13 20 +CONECT 13 14 33 34 +CONECT 14 15 35 +CONECT 15 16 18 19 +CONECT 16 17 36 37 +CONECT 17 38 39 +CONECT 18 40 41 42 +CONECT 19 43 44 45 +CONECT 20 21 21 46 +CONECT 21 22 47 +CONECT 22 23 +CONECT 23 24 +CONECT 24 48 49 50 +END diff --git a/structures_3d/NOHRVJYSULRUDZ-XRKGNMEKSA-N.sdf b/structures_3d/NOHRVJYSULRUDZ-XRKGNMEKSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a068d5f124cc71eb9e156cb55de8d99439aea1ca --- /dev/null +++ b/structures_3d/NOHRVJYSULRUDZ-XRKGNMEKSA-N.sdf @@ -0,0 +1,110 @@ + + RDKit 3D + + 50 54 0 0 0 0 0 0 0 0999 V2000 + 2.7232 3.9961 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5446 3.8068 -0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6186 2.8935 -0.1416 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6738 3.0195 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3494 1.9924 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8852 0.5548 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0777 0.5046 -0.1173 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1248 1.4385 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0535 0.9250 0.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9191 -0.4489 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7069 -0.7345 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3066 -1.9619 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9561 -2.0162 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8364 -0.6834 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 -0.5800 -0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4275 0.5458 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9307 0.6003 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9417 -1.8808 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2218 -0.2551 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1944 -3.0020 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4176 -2.7588 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8008 -1.4681 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9582 -1.1292 1.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8938 -2.1724 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3020 4.8047 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3395 3.0936 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4732 4.2826 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4173 3.2151 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0180 4.0411 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2043 2.2045 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2483 0.3743 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6581 1.3367 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5421 -2.9058 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6282 -2.1515 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4863 -0.7119 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9795 0.3902 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7922 1.4900 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7247 1.5278 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6793 -0.1974 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6700 -1.7223 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9721 -2.1339 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3093 -2.6667 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8942 -0.1308 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5513 -1.0873 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1680 0.6689 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9827 -4.0111 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0710 -3.6126 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4741 -2.9315 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7639 -1.7339 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2365 -2.6190 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 15 18 1 0 + 15 19 1 0 + 12 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 8 3 1 0 + 22 10 2 0 + 14 6 1 0 + 7 17 1 1 + 11 7 1 0 + 1 25 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 1 + 4 29 1 0 + 5 30 1 0 + 6 31 1 0 + 8 32 1 0 + 13 33 1 0 + 13 34 1 0 + 14 35 1 0 + 16 36 1 0 + 16 37 1 0 + 17 38 1 0 + 17 39 1 0 + 18 40 1 0 + 18 41 1 0 + 18 42 1 0 + 19 43 1 0 + 19 44 1 0 + 19 45 1 0 + 20 46 1 0 + 21 47 1 0 + 24 48 1 0 + 24 49 1 0 + 24 50 1 0 +M CHG 1 15 1 +M END diff --git a/structures_3d/NOHRVJYSULRUDZ-XRKGNMEKSA-N.xyz b/structures_3d/NOHRVJYSULRUDZ-XRKGNMEKSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8146fb23969f177682742ea450ae7f76b7abdf28 --- /dev/null +++ b/structures_3d/NOHRVJYSULRUDZ-XRKGNMEKSA-N.xyz @@ -0,0 +1,52 @@ +50 + +C 2.723193 3.996142 0.042676 +O 1.544631 3.806836 -0.732929 +C 0.618601 2.893483 -0.141646 +C -0.673769 3.019524 -0.976048 +C -1.349370 1.992364 -1.550642 +C -0.885153 0.554784 -1.396010 +C -0.077736 0.504579 -0.117343 +C 1.124826 1.438529 -0.204080 +O 2.053542 0.925015 0.797041 +C 1.919062 -0.448917 0.586776 +C 0.706861 -0.734457 -0.028154 +C 0.306555 -1.961935 -0.499577 +C -0.956133 -2.016244 -1.328509 +C -1.836418 -0.683391 -1.308247 +N -2.812491 -0.580047 -0.055167 +C -2.427458 0.545800 0.918068 +C -0.930653 0.600268 1.178537 +C -2.941654 -1.880758 0.747245 +C -4.221820 -0.255103 -0.585815 +C 1.194370 -3.001976 -0.254574 +C 2.417649 -2.758818 0.437331 +C 2.800789 -1.468149 0.860942 +O 3.958189 -1.129209 1.490235 +C 4.893794 -2.172397 1.730434 +H 3.301991 4.804741 -0.412144 +H 3.339496 3.093640 0.037732 +H 2.473154 4.282638 1.068578 +H 0.417328 3.215089 0.886108 +H -1.017970 4.041148 -1.136576 +H -2.204280 2.204547 -2.188868 +H -0.248333 0.374299 -2.276826 +H 1.658118 1.336737 -1.167588 +H -1.542088 -2.905758 -1.085980 +H -0.628210 -2.151500 -2.368980 +H -2.486283 -0.711935 -2.191296 +H -2.979504 0.390224 1.853124 +H -2.792216 1.490046 0.501581 +H -0.724667 1.527773 1.723803 +H -0.679269 -0.197408 1.891417 +H -3.669957 -1.722306 1.549502 +H -1.972120 -2.133873 1.180112 +H -3.309272 -2.666737 0.082260 +H -4.894204 -0.130823 0.268535 +H -4.551314 -1.087273 -1.215162 +H -4.167967 0.668901 -1.168510 +H 0.982692 -4.011092 -0.603755 +H 3.070959 -3.612562 0.603164 +H 4.474105 -2.931531 2.398687 +H 5.763894 -1.733889 2.228400 +H 5.236509 -2.619017 0.791197 diff --git a/structures_3d/NONFLFDSOSZQHR-CQOLUAMGSA-N.pdb b/structures_3d/NONFLFDSOSZQHR-CQOLUAMGSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c2ed8722f5b7e5db7b3f0318ca758e5c2e7b0017 --- /dev/null +++ b/structures_3d/NONFLFDSOSZQHR-CQOLUAMGSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 -2.593 0.716 -0.141 1.00 0.00 C +HETATM 2 SI1 UNL 1 -0.922 -0.144 -0.065 1.00 0.00 SI +HETATM 3 C2 UNL 1 -0.954 -1.660 -1.165 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.568 -0.641 1.705 1.00 0.00 C +HETATM 5 C4 UNL 1 0.406 1.080 -0.691 1.00 0.00 C +HETATM 6 C5 UNL 1 1.816 0.523 -0.896 1.00 0.00 C +HETATM 7 C6 UNL 1 2.531 0.177 0.383 1.00 0.00 C +HETATM 8 O1 UNL 1 3.028 -0.903 0.655 1.00 0.00 O +HETATM 9 O2 UNL 1 2.620 1.210 1.239 1.00 0.00 O +HETATM 10 H1 UNL 1 -2.824 1.018 -1.166 1.00 0.00 H +HETATM 11 H2 UNL 1 -3.385 0.047 0.208 1.00 0.00 H +HETATM 12 H3 UNL 1 -2.594 1.609 0.490 1.00 0.00 H +HETATM 13 H4 UNL 1 -1.129 -1.379 -2.207 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.751 -2.343 -0.857 1.00 0.00 H +HETATM 15 H6 UNL 1 -0.004 -2.201 -1.111 1.00 0.00 H +HETATM 16 H7 UNL 1 0.345 -1.240 1.772 1.00 0.00 H +HETATM 17 H8 UNL 1 -0.446 0.242 2.339 1.00 0.00 H +HETATM 18 H9 UNL 1 -1.391 -1.239 2.108 1.00 0.00 H +HETATM 19 H10 UNL 1 0.046 1.464 -1.654 1.00 0.00 H +HETATM 20 H11 UNL 1 0.426 1.930 0.001 1.00 0.00 H +HETATM 21 H12 UNL 1 1.792 -0.373 -1.527 1.00 0.00 H +HETATM 22 H13 UNL 1 2.434 1.262 -1.421 1.00 0.00 H +HETATM 23 H14 UNL 1 3.118 0.846 2.001 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 4 5 +CONECT 3 13 14 15 +CONECT 4 16 17 18 +CONECT 5 6 19 20 +CONECT 6 7 21 22 +CONECT 7 8 8 9 +CONECT 9 23 +END diff --git a/structures_3d/NONFLFDSOSZQHR-CQOLUAMGSA-N.sdf b/structures_3d/NONFLFDSOSZQHR-CQOLUAMGSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2d336f46a0744390552f9b8e7ef25b7f0fa2f062 --- /dev/null +++ b/structures_3d/NONFLFDSOSZQHR-CQOLUAMGSA-N.sdf @@ -0,0 +1,50 @@ + + RDKit 3D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + -2.5926 0.7157 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9217 -0.1439 -0.0653 Si 0 0 0 0 0 4 0 0 0 0 0 0 + -0.9539 -1.6604 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5678 -0.6413 1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4059 1.0799 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8155 0.5231 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5309 0.1769 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0284 -0.9028 0.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6197 1.2101 1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8238 1.0179 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3852 0.0471 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5939 1.6095 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1294 -1.3788 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7511 -2.3434 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0042 -2.2006 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3447 -1.2401 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4462 0.2420 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3914 -1.2386 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0462 1.4636 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4261 1.9297 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7922 -0.3731 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4336 1.2615 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1178 0.8460 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 3 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 9 23 1 0 +M END diff --git a/structures_3d/NONFLFDSOSZQHR-CQOLUAMGSA-N.xyz b/structures_3d/NONFLFDSOSZQHR-CQOLUAMGSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8f555f2f71a910e129731aeb0337d3d6afab6095 --- /dev/null +++ b/structures_3d/NONFLFDSOSZQHR-CQOLUAMGSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C -2.592579 0.715697 -0.140602 +Si -0.921653 -0.143918 -0.065261 +C -0.953924 -1.660353 -1.164839 +C -0.567756 -0.641334 1.705062 +C 0.405948 1.079945 -0.691267 +C 1.815504 0.523096 -0.895934 +C 2.530901 0.176878 0.382674 +O 3.028358 -0.902815 0.654993 +O 2.619686 1.210128 1.239254 +H -2.823813 1.017946 -1.166236 +H -3.385157 0.047124 0.208075 +H -2.593877 1.609471 0.490205 +H -1.129428 -1.378841 -2.207343 +H -1.751072 -2.343431 -0.856652 +H -0.004184 -2.200636 -1.111306 +H 0.344700 -1.240095 1.771828 +H -0.446191 0.241985 2.338975 +H -1.391386 -1.238563 2.107865 +H 0.046234 1.463587 -1.653546 +H 0.426069 1.929704 0.000630 +H 1.792214 -0.373083 -1.526880 +H 2.433594 1.261513 -1.420560 +H 3.117812 0.845996 2.000866 diff --git a/structures_3d/NPAGDVCDWIYMMC-IZPLOLCNSA-N.pdb b/structures_3d/NPAGDVCDWIYMMC-IZPLOLCNSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3e69d9c28ad1a6289cddd4dadb5badb9e74ec569 --- /dev/null +++ b/structures_3d/NPAGDVCDWIYMMC-IZPLOLCNSA-N.pdb @@ -0,0 +1,66 @@ +HETATM 1 C1 UNL 1 -2.602 1.582 0.177 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.355 0.076 -0.094 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.752 -0.098 -1.493 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.315 0.448 -1.566 1.00 0.00 C +HETATM 5 C5 UNL 1 0.616 -0.100 -0.454 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.029 0.019 0.958 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.421 -0.616 0.918 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.254 -0.666 2.196 1.00 0.00 C +HETATM 9 C9 UNL 1 -3.694 -0.878 1.694 1.00 0.00 C +HETATM 10 C10 UNL 1 -3.642 -0.732 0.160 1.00 0.00 C +HETATM 11 O1 UNL 1 -4.800 -0.099 -0.347 1.00 0.00 O +HETATM 12 C11 UNL 1 0.875 -0.646 2.003 1.00 0.00 C +HETATM 13 C12 UNL 1 2.247 0.018 2.029 1.00 0.00 C +HETATM 14 C13 UNL 1 2.894 0.052 0.667 1.00 0.00 C +HETATM 15 C14 UNL 1 4.180 -0.313 0.525 1.00 0.00 C +HETATM 16 C15 UNL 1 4.889 -0.132 -0.762 1.00 0.00 C +HETATM 17 O2 UNL 1 6.039 -0.547 -0.887 1.00 0.00 O +HETATM 18 C16 UNL 1 4.190 0.654 -1.840 1.00 0.00 C +HETATM 19 C17 UNL 1 2.706 0.325 -1.851 1.00 0.00 C +HETATM 20 C18 UNL 1 2.030 0.558 -0.482 1.00 0.00 C +HETATM 21 H1 UNL 1 -3.070 1.760 1.151 1.00 0.00 H +HETATM 22 H2 UNL 1 -1.682 2.173 0.155 1.00 0.00 H +HETATM 23 H3 UNL 1 -3.269 2.006 -0.582 1.00 0.00 H +HETATM 24 H4 UNL 1 -1.732 -1.162 -1.764 1.00 0.00 H +HETATM 25 H5 UNL 1 -2.374 0.400 -2.247 1.00 0.00 H +HETATM 26 H6 UNL 1 0.086 0.186 -2.551 1.00 0.00 H +HETATM 27 H7 UNL 1 -0.332 1.544 -1.524 1.00 0.00 H +HETATM 28 H8 UNL 1 0.748 -1.174 -0.661 1.00 0.00 H +HETATM 29 H9 UNL 1 -0.117 1.079 1.226 1.00 0.00 H +HETATM 30 H10 UNL 1 -1.282 -1.665 0.605 1.00 0.00 H +HETATM 31 H11 UNL 1 -2.181 0.270 2.761 1.00 0.00 H +HETATM 32 H12 UNL 1 -1.941 -1.479 2.859 1.00 0.00 H +HETATM 33 H13 UNL 1 -4.377 -0.155 2.154 1.00 0.00 H +HETATM 34 H14 UNL 1 -4.058 -1.876 1.963 1.00 0.00 H +HETATM 35 H15 UNL 1 -3.570 -1.726 -0.300 1.00 0.00 H +HETATM 36 H16 UNL 1 -5.567 -0.630 -0.072 1.00 0.00 H +HETATM 37 H17 UNL 1 0.983 -1.717 1.786 1.00 0.00 H +HETATM 38 H18 UNL 1 0.427 -0.566 3.000 1.00 0.00 H +HETATM 39 H19 UNL 1 2.142 1.051 2.387 1.00 0.00 H +HETATM 40 H20 UNL 1 2.879 -0.502 2.759 1.00 0.00 H +HETATM 41 H21 UNL 1 4.786 -0.686 1.344 1.00 0.00 H +HETATM 42 H22 UNL 1 4.628 0.391 -2.809 1.00 0.00 H +HETATM 43 H23 UNL 1 4.360 1.721 -1.661 1.00 0.00 H +HETATM 44 H24 UNL 1 2.580 -0.724 -2.150 1.00 0.00 H +HETATM 45 H25 UNL 1 2.220 0.937 -2.619 1.00 0.00 H +HETATM 46 H26 UNL 1 1.912 1.641 -0.340 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 7 10 +CONECT 3 4 24 25 +CONECT 4 5 26 27 +CONECT 5 6 20 28 +CONECT 6 7 12 29 +CONECT 7 8 30 +CONECT 8 9 31 32 +CONECT 9 10 33 34 +CONECT 10 11 35 +CONECT 11 36 +CONECT 12 13 37 38 +CONECT 13 14 39 40 +CONECT 14 15 15 20 +CONECT 15 16 41 +CONECT 16 17 17 18 +CONECT 18 19 42 43 +CONECT 19 20 44 45 +CONECT 20 46 +END diff --git a/structures_3d/NPAGDVCDWIYMMC-IZPLOLCNSA-N.sdf b/structures_3d/NPAGDVCDWIYMMC-IZPLOLCNSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8baa2a083696ddb9d0e379f5b64ab1e98ebe3979 --- /dev/null +++ b/structures_3d/NPAGDVCDWIYMMC-IZPLOLCNSA-N.sdf @@ -0,0 +1,100 @@ + + RDKit 3D + + 46 49 0 0 0 0 0 0 0 0999 V2000 + -2.6018 1.5819 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3546 0.0758 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7524 -0.0976 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3150 0.4483 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6165 -0.1001 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0295 0.0187 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4206 -0.6163 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2542 -0.6662 2.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6941 -0.8782 1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6416 -0.7325 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8000 -0.0991 -0.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8750 -0.6461 2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2468 0.0185 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8945 0.0522 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1802 -0.3133 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8895 -0.1322 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0386 -0.5471 -0.8866 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1896 0.6537 -1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7058 0.3252 -1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0300 0.5580 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0698 1.7605 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6822 2.1725 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2687 2.0058 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7325 -1.1615 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3742 0.3996 -2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0858 0.1858 -2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3315 1.5435 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7477 -1.1739 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1170 1.0791 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2821 -1.6648 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1805 0.2697 2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9408 -1.4792 2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3772 -0.1553 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0580 -1.8760 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5704 -1.7260 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5673 -0.6296 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9833 -1.7165 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4269 -0.5660 3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1418 1.0509 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8792 -0.5021 2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7855 -0.6859 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6281 0.3906 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3596 1.7208 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5796 -0.7241 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2203 0.9372 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9117 1.6415 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 6 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 7 2 1 0 + 10 2 1 0 + 20 5 1 0 + 20 14 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 3 24 1 0 + 3 25 1 0 + 4 26 1 0 + 4 27 1 0 + 5 28 1 0 + 6 29 1 0 + 7 30 1 0 + 8 31 1 0 + 8 32 1 0 + 9 33 1 0 + 9 34 1 0 + 10 35 1 0 + 11 36 1 0 + 12 37 1 0 + 12 38 1 0 + 13 39 1 0 + 13 40 1 0 + 15 41 1 0 + 18 42 1 0 + 18 43 1 0 + 19 44 1 0 + 19 45 1 0 + 20 46 1 0 +M END diff --git a/structures_3d/NPAGDVCDWIYMMC-IZPLOLCNSA-N.xyz b/structures_3d/NPAGDVCDWIYMMC-IZPLOLCNSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..45435489189c136f7f9816581b3a283b53186233 --- /dev/null +++ b/structures_3d/NPAGDVCDWIYMMC-IZPLOLCNSA-N.xyz @@ -0,0 +1,48 @@ +46 + +C -2.601754 1.581900 0.177386 +C -2.354629 0.075831 -0.093561 +C -1.752377 -0.097600 -1.493378 +C -0.315031 0.448267 -1.565616 +C 0.616482 -0.100107 -0.453799 +C -0.029479 0.018660 0.958485 +C -1.420556 -0.616255 0.918426 +C -2.254229 -0.666244 2.195961 +C -3.694139 -0.878174 1.693813 +C -3.641595 -0.732456 0.160482 +O -4.799965 -0.099092 -0.346724 +C 0.875004 -0.646111 2.003239 +C 2.246802 0.018499 2.029473 +C 2.894454 0.052189 0.667079 +C 4.180238 -0.313266 0.524833 +C 4.889489 -0.132193 -0.762480 +O 6.038598 -0.547141 -0.886610 +C 4.189567 0.653695 -1.839964 +C 2.705844 0.325174 -1.850515 +C 2.030009 0.557967 -0.481982 +H -3.069763 1.760490 1.150584 +H -1.682214 2.172509 0.154530 +H -3.268714 2.005760 -0.582471 +H -1.732493 -1.161520 -1.763532 +H -2.374180 0.399600 -2.247483 +H 0.085820 0.185769 -2.551291 +H -0.331509 1.543511 -1.523629 +H 0.747733 -1.173875 -0.660779 +H -0.116957 1.079120 1.225640 +H -1.282111 -1.664831 0.605054 +H -2.180533 0.269665 2.760880 +H -1.940819 -1.479164 2.858832 +H -4.377227 -0.155348 2.153930 +H -4.058020 -1.875980 1.963434 +H -3.570389 -1.726016 -0.299986 +H -5.567313 -0.629624 -0.072068 +H 0.983345 -1.716522 1.786066 +H 0.426870 -0.566047 3.000323 +H 2.141802 1.050928 2.386966 +H 2.879239 -0.502112 2.758772 +H 4.785507 -0.685908 1.343583 +H 4.628081 0.390616 -2.808555 +H 4.359550 1.720823 -1.661220 +H 2.579607 -0.724075 -2.150347 +H 2.220288 0.937206 -2.619132 +H 1.911664 1.641483 -0.339704 diff --git a/structures_3d/NPBGTPKLVJEOBE-UHFFFAOYSA-N.pdb b/structures_3d/NPBGTPKLVJEOBE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..53302e9d9f07a2de7d47fb65b7ad5bee43b88725 --- /dev/null +++ b/structures_3d/NPBGTPKLVJEOBE-UHFFFAOYSA-N.pdb @@ -0,0 +1,67 @@ +HETATM 1 C1 UNL 1 4.330 0.317 0.100 1.00 0.00 C +HETATM 2 C2 UNL 1 4.978 -1.068 0.007 1.00 0.00 C +HETATM 3 C3 UNL 1 6.454 -1.078 0.413 1.00 0.00 C +HETATM 4 N1 UNL 1 7.291 -0.355 -0.536 1.00 0.00 N +HETATM 5 C4 UNL 1 2.843 0.259 -0.269 1.00 0.00 C +HETATM 6 C5 UNL 1 2.122 1.602 -0.083 1.00 0.00 C +HETATM 7 C6 UNL 1 0.620 1.456 -0.428 1.00 0.00 C +HETATM 8 O1 UNL 1 0.130 1.907 -1.461 1.00 0.00 O +HETATM 9 N2 UNL 1 -0.124 0.789 0.525 1.00 0.00 N +HETATM 10 C7 UNL 1 -1.510 0.401 0.237 1.00 0.00 C +HETATM 11 C8 UNL 1 -2.297 0.357 1.554 1.00 0.00 C +HETATM 12 C9 UNL 1 -3.759 -0.088 1.451 1.00 0.00 C +HETATM 13 C10 UNL 1 -4.599 0.741 0.482 1.00 0.00 C +HETATM 14 N3 UNL 1 -5.947 0.185 0.417 1.00 0.00 N +HETATM 15 C11 UNL 1 -6.210 -0.705 -0.462 1.00 0.00 C +HETATM 16 N4 UNL 1 -5.424 -1.292 -1.392 1.00 0.00 N +HETATM 17 N5 UNL 1 -7.467 -1.194 -0.555 1.00 0.00 N +HETATM 18 C12 UNL 1 -1.547 -0.958 -0.481 1.00 0.00 C +HETATM 19 O2 UNL 1 -2.523 -1.460 -1.020 1.00 0.00 O +HETATM 20 O3 UNL 1 -0.385 -1.647 -0.413 1.00 0.00 O +HETATM 21 N6 UNL 1 2.720 2.651 -0.934 1.00 0.00 N +HETATM 22 H1 UNL 1 4.846 1.015 -0.568 1.00 0.00 H +HETATM 23 H2 UNL 1 4.439 0.702 1.122 1.00 0.00 H +HETATM 24 H3 UNL 1 4.438 -1.759 0.666 1.00 0.00 H +HETATM 25 H4 UNL 1 4.871 -1.460 -1.012 1.00 0.00 H +HETATM 26 H5 UNL 1 6.574 -0.648 1.413 1.00 0.00 H +HETATM 27 H6 UNL 1 6.802 -2.115 0.459 1.00 0.00 H +HETATM 28 H7 UNL 1 7.020 0.628 -0.563 1.00 0.00 H +HETATM 29 H8 UNL 1 8.258 -0.370 -0.215 1.00 0.00 H +HETATM 30 H9 UNL 1 2.736 -0.082 -1.307 1.00 0.00 H +HETATM 31 H10 UNL 1 2.356 -0.505 0.350 1.00 0.00 H +HETATM 32 H11 UNL 1 2.199 1.927 0.961 1.00 0.00 H +HETATM 33 H12 UNL 1 0.387 0.167 1.139 1.00 0.00 H +HETATM 34 H13 UNL 1 -1.934 1.144 -0.447 1.00 0.00 H +HETATM 35 H14 UNL 1 -2.265 1.352 2.017 1.00 0.00 H +HETATM 36 H15 UNL 1 -1.791 -0.319 2.258 1.00 0.00 H +HETATM 37 H16 UNL 1 -4.210 -0.027 2.451 1.00 0.00 H +HETATM 38 H17 UNL 1 -3.803 -1.150 1.182 1.00 0.00 H +HETATM 39 H18 UNL 1 -4.146 0.810 -0.512 1.00 0.00 H +HETATM 40 H19 UNL 1 -4.669 1.771 0.851 1.00 0.00 H +HETATM 41 H20 UNL 1 -5.659 -2.267 -1.533 1.00 0.00 H +HETATM 42 H21 UNL 1 -4.420 -1.209 -1.233 1.00 0.00 H +HETATM 43 H22 UNL 1 -8.086 -0.637 0.027 1.00 0.00 H +HETATM 44 H23 UNL 1 -7.797 -1.200 -1.512 1.00 0.00 H +HETATM 45 H24 UNL 1 -0.563 -2.468 -0.920 1.00 0.00 H +HETATM 46 H25 UNL 1 2.558 2.383 -1.909 1.00 0.00 H +HETATM 47 H26 UNL 1 2.157 3.498 -0.829 1.00 0.00 H +CONECT 1 2 5 22 23 +CONECT 2 3 24 25 +CONECT 3 4 26 27 +CONECT 4 28 29 +CONECT 5 6 30 31 +CONECT 6 7 21 32 +CONECT 7 8 8 9 +CONECT 9 10 33 +CONECT 10 11 18 34 +CONECT 11 12 35 36 +CONECT 12 13 37 38 +CONECT 13 14 39 40 +CONECT 14 15 15 +CONECT 15 16 17 +CONECT 16 41 42 +CONECT 17 43 44 +CONECT 18 19 19 20 +CONECT 20 45 +CONECT 21 46 47 +END diff --git a/structures_3d/NPBGTPKLVJEOBE-UHFFFAOYSA-N.sdf b/structures_3d/NPBGTPKLVJEOBE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..267efec9458484f30773ed954c56c356ef31e759 --- /dev/null +++ b/structures_3d/NPBGTPKLVJEOBE-UHFFFAOYSA-N.sdf @@ -0,0 +1,98 @@ + + RDKit 3D + + 47 46 0 0 0 0 0 0 0 0999 V2000 + 4.3304 0.3175 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9785 -1.0683 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4540 -1.0778 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2911 -0.3546 -0.5356 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8433 0.2587 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1221 1.6023 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6204 1.4557 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1300 1.9068 -1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1235 0.7892 0.5249 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5103 0.4010 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2972 0.3566 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7591 -0.0882 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5986 0.7410 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9466 0.1852 0.4167 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2105 -0.7055 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4242 -1.2920 -1.3918 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4669 -1.1940 -0.5548 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5465 -0.9577 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5234 -1.4599 -1.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3848 -1.6474 -0.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7201 2.6510 -0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8460 1.0148 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4394 0.7021 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4384 -1.7593 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8714 -1.4603 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5742 -0.6482 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8019 -2.1155 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0200 0.6278 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2583 -0.3699 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7365 -0.0816 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3562 -0.5052 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1989 1.9274 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3871 0.1666 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9338 1.1436 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2647 1.3518 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7911 -0.3186 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2100 -0.0272 2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8025 -1.1496 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1463 0.8101 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6690 1.7708 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6593 -2.2667 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4199 -1.2085 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0857 -0.6369 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7969 -1.2004 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5626 -2.4682 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5581 2.3833 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1569 3.4982 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 3 + 15 16 1 0 + 15 17 1 0 + 10 18 1 0 + 18 19 2 0 + 18 20 1 0 + 6 21 1 0 + 1 22 1 0 + 1 23 1 0 + 2 24 1 0 + 2 25 1 0 + 3 26 1 0 + 3 27 1 0 + 4 28 1 0 + 4 29 1 0 + 5 30 1 0 + 5 31 1 0 + 6 32 1 0 + 9 33 1 0 + 10 34 1 0 + 11 35 1 0 + 11 36 1 0 + 12 37 1 0 + 12 38 1 0 + 13 39 1 0 + 13 40 1 0 + 16 41 1 0 + 16 42 1 0 + 17 43 1 0 + 17 44 1 0 + 20 45 1 0 + 21 46 1 0 + 21 47 1 0 +M END diff --git a/structures_3d/NPBGTPKLVJEOBE-UHFFFAOYSA-N.xyz b/structures_3d/NPBGTPKLVJEOBE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ecf66d5482795351cd484d370388aeefe2bdd824 --- /dev/null +++ b/structures_3d/NPBGTPKLVJEOBE-UHFFFAOYSA-N.xyz @@ -0,0 +1,49 @@ +47 + +C 4.330417 0.317472 0.100452 +C 4.978494 -1.068253 0.007057 +C 6.454044 -1.077838 0.412770 +N 7.291140 -0.354552 -0.535623 +C 2.843278 0.258708 -0.268747 +C 2.122136 1.602345 -0.083271 +C 0.620444 1.455658 -0.428121 +O 0.129969 1.906838 -1.461372 +N -0.123540 0.789209 0.524936 +C -1.510328 0.401023 0.237028 +C -2.297175 0.356591 1.554370 +C -3.759078 -0.088157 1.451465 +C -4.598613 0.740963 0.481796 +N -5.946640 0.185202 0.416717 +C -6.210457 -0.705484 -0.462200 +N -5.424200 -1.292018 -1.391754 +N -7.466934 -1.193984 -0.554773 +C -1.546509 -0.957728 -0.481221 +O -2.523447 -1.459886 -1.020235 +O -0.384790 -1.647383 -0.413341 +N 2.720089 2.651001 -0.933658 +H 4.846048 1.014800 -0.568212 +H 4.439448 0.702080 1.121662 +H 4.438352 -1.759287 0.666397 +H 4.871395 -1.460275 -1.012304 +H 6.574233 -0.648181 1.413385 +H 6.801919 -2.115491 0.459296 +H 7.019977 0.627827 -0.562655 +H 8.258340 -0.369909 -0.214642 +H 2.736480 -0.081631 -1.307495 +H 2.356178 -0.505165 0.349778 +H 2.198914 1.927422 0.961029 +H 0.387094 0.166592 1.138980 +H -1.933805 1.143594 -0.446769 +H -2.264688 1.351783 2.017352 +H -1.791075 -0.318603 2.257707 +H -4.209951 -0.027230 2.450767 +H -3.802501 -1.149643 1.181682 +H -4.146291 0.810089 -0.512226 +H -4.668976 1.770788 0.850654 +H -5.659340 -2.266730 -1.533322 +H -4.419861 -1.208520 -1.233006 +H -8.085670 -0.636909 0.026977 +H -7.796944 -1.200423 -1.512088 +H -0.562600 -2.468250 -0.920060 +H 2.558106 2.383297 -1.909049 +H 2.156918 3.498247 -0.828733 diff --git a/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-H.pdb b/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-H.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a83439374404d8fc39051018b495a691c462ea3b --- /dev/null +++ b/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-H.pdb @@ -0,0 +1,174 @@ +HETATM 1 O1 UNL 1 -3.654 -0.829 -0.449 1.00 0.00 O +HETATM 2 C1 UNL 1 -4.708 -0.796 0.426 1.00 0.00 C +HETATM 3 C2 UNL 1 -4.889 -1.839 1.355 1.00 0.00 C +HETATM 4 C3 UNL 1 -6.064 -1.811 2.137 1.00 0.00 C +HETATM 5 C4 UNL 1 -6.994 -0.770 2.008 1.00 0.00 C +HETATM 6 S1 UNL 1 -8.520 -0.840 3.003 1.00 0.00 S +HETATM 7 O2 UNL 1 -8.033 -1.153 4.344 1.00 0.00 O +HETATM 8 O3 UNL 1 -9.270 -1.918 2.357 1.00 0.00 O1- +HETATM 9 O4 UNL 1 -9.119 0.487 2.856 1.00 0.00 O +HETATM 10 C5 UNL 1 -6.748 0.293 1.136 1.00 0.00 C +HETATM 11 C6 UNL 1 -5.606 0.287 0.313 1.00 0.00 C +HETATM 12 C7 UNL 1 -5.448 1.376 -0.729 1.00 0.00 C +HETATM 13 C8 UNL 1 -4.396 2.450 -0.515 1.00 0.00 C +HETATM 14 C9 UNL 1 -3.130 2.400 -1.140 1.00 0.00 C +HETATM 15 O5 UNL 1 -2.780 1.274 -1.840 1.00 0.00 O +HETATM 16 C10 UNL 1 -2.229 3.496 -1.157 1.00 0.00 C +HETATM 17 C11 UNL 1 -1.012 3.463 -2.072 1.00 0.00 C +HETATM 18 C12 UNL 1 0.357 3.966 -1.616 1.00 0.00 C +HETATM 19 C13 UNL 1 0.743 5.281 -1.936 1.00 0.00 C +HETATM 20 C14 UNL 1 2.080 5.671 -1.797 1.00 0.00 C +HETATM 21 S2 UNL 1 2.657 7.255 -2.489 1.00 0.00 S +HETATM 22 O6 UNL 1 3.157 7.977 -1.323 1.00 0.00 O +HETATM 23 O7 UNL 1 3.695 6.833 -3.436 1.00 0.00 O1- +HETATM 24 O8 UNL 1 1.469 7.840 -3.116 1.00 0.00 O +HETATM 25 C15 UNL 1 3.040 4.778 -1.301 1.00 0.00 C +HETATM 26 C16 UNL 1 2.691 3.452 -0.972 1.00 0.00 C +HETATM 27 C17 UNL 1 3.824 2.463 -0.774 1.00 0.00 C +HETATM 28 C18 UNL 1 3.986 1.734 0.546 1.00 0.00 C +HETATM 29 C19 UNL 1 4.340 2.459 1.696 1.00 0.00 C +HETATM 30 C20 UNL 1 4.602 1.777 2.888 1.00 0.00 C +HETATM 31 S3 UNL 1 5.360 2.636 4.304 1.00 0.00 S +HETATM 32 O9 UNL 1 6.024 3.790 3.701 1.00 0.00 O +HETATM 33 O10 UNL 1 4.214 2.938 5.159 1.00 0.00 O1- +HETATM 34 O11 UNL 1 6.288 1.636 4.841 1.00 0.00 O +HETATM 35 C21 UNL 1 4.418 0.391 2.973 1.00 0.00 C +HETATM 36 C22 UNL 1 4.039 -0.370 1.846 1.00 0.00 C +HETATM 37 C23 UNL 1 3.826 -1.857 2.119 1.00 0.00 C +HETATM 38 C24 UNL 1 3.283 -2.820 1.080 1.00 0.00 C +HETATM 39 C25 UNL 1 4.052 -3.942 0.725 1.00 0.00 C +HETATM 40 C26 UNL 1 3.574 -4.873 -0.201 1.00 0.00 C +HETATM 41 S4 UNL 1 4.624 -6.301 -0.600 1.00 0.00 S +HETATM 42 O12 UNL 1 5.049 -6.784 0.713 1.00 0.00 O +HETATM 43 O13 UNL 1 5.695 -5.703 -1.398 1.00 0.00 O1- +HETATM 44 O14 UNL 1 3.744 -7.207 -1.332 1.00 0.00 O +HETATM 45 C27 UNL 1 2.319 -4.701 -0.797 1.00 0.00 C +HETATM 46 C28 UNL 1 1.528 -3.575 -0.479 1.00 0.00 C +HETATM 47 C29 UNL 1 0.275 -3.312 -1.295 1.00 0.00 C +HETATM 48 C30 UNL 1 -1.047 -3.849 -0.789 1.00 0.00 C +HETATM 49 C31 UNL 1 -1.600 -5.011 -1.355 1.00 0.00 C +HETATM 50 C32 UNL 1 -2.888 -5.431 -0.994 1.00 0.00 C +HETATM 51 S5 UNL 1 -3.652 -6.862 -1.824 1.00 0.00 S +HETATM 52 O15 UNL 1 -2.832 -7.073 -3.015 1.00 0.00 O +HETATM 53 O16 UNL 1 -3.555 -7.909 -0.808 1.00 0.00 O1- +HETATM 54 O17 UNL 1 -5.007 -6.391 -2.102 1.00 0.00 O +HETATM 55 C33 UNL 1 -3.634 -4.727 -0.040 1.00 0.00 C +HETATM 56 C34 UNL 1 -3.094 -3.585 0.573 1.00 0.00 C +HETATM 57 C35 UNL 1 -3.863 -2.907 1.688 1.00 0.00 C +HETATM 58 C36 UNL 1 -1.816 -3.150 0.161 1.00 0.00 C +HETATM 59 O18 UNL 1 -1.314 -1.967 0.644 1.00 0.00 O +HETATM 60 C37 UNL 1 2.010 -2.678 0.503 1.00 0.00 C +HETATM 61 O19 UNL 1 1.271 -1.610 0.933 1.00 0.00 O +HETATM 62 C38 UNL 1 3.939 0.313 0.619 1.00 0.00 C +HETATM 63 O20 UNL 1 3.822 -0.356 -0.577 1.00 0.00 O +HETATM 64 C39 UNL 1 5.055 -0.994 -0.973 1.00 0.00 C +HETATM 65 C40 UNL 1 6.062 -0.004 -1.583 1.00 0.00 C +HETATM 66 N1 UNL 1 7.315 -0.638 -2.023 1.00 0.00 N +HETATM 67 C41 UNL 1 1.337 3.074 -1.112 1.00 0.00 C +HETATM 68 O21 UNL 1 0.945 1.777 -0.884 1.00 0.00 O +HETATM 69 C42 UNL 1 -2.622 4.676 -0.501 1.00 0.00 C +HETATM 70 C43 UNL 1 -3.869 4.737 0.147 1.00 0.00 C +HETATM 71 S6 UNL 1 -4.496 6.325 0.787 1.00 0.00 S +HETATM 72 O22 UNL 1 -5.918 6.288 0.430 1.00 0.00 O +HETATM 73 O23 UNL 1 -4.216 6.229 2.217 1.00 0.00 O1- +HETATM 74 O24 UNL 1 -3.732 7.337 0.060 1.00 0.00 O +HETATM 75 C44 UNL 1 -4.740 3.632 0.155 1.00 0.00 C +HETATM 76 H1 UNL 1 -3.727 -1.699 -0.895 1.00 0.00 H +HETATM 77 H2 UNL 1 -6.269 -2.592 2.868 1.00 0.00 H +HETATM 78 H3 UNL 1 -7.474 1.102 1.076 1.00 0.00 H +HETATM 79 H4 UNL 1 -6.413 1.886 -0.861 1.00 0.00 H +HETATM 80 H5 UNL 1 -5.291 0.896 -1.705 1.00 0.00 H +HETATM 81 H6 UNL 1 -3.019 0.527 -1.254 1.00 0.00 H +HETATM 82 H7 UNL 1 -1.293 4.037 -2.968 1.00 0.00 H +HETATM 83 H8 UNL 1 -0.859 2.449 -2.468 1.00 0.00 H +HETATM 84 H9 UNL 1 0.021 5.972 -2.369 1.00 0.00 H +HETATM 85 H10 UNL 1 4.076 5.113 -1.273 1.00 0.00 H +HETATM 86 H11 UNL 1 3.728 1.756 -1.605 1.00 0.00 H +HETATM 87 H12 UNL 1 4.783 2.963 -0.963 1.00 0.00 H +HETATM 88 H13 UNL 1 4.475 3.540 1.658 1.00 0.00 H +HETATM 89 H14 UNL 1 4.590 -0.098 3.932 1.00 0.00 H +HETATM 90 H15 UNL 1 3.159 -1.943 2.989 1.00 0.00 H +HETATM 91 H16 UNL 1 4.800 -2.239 2.461 1.00 0.00 H +HETATM 92 H17 UNL 1 5.028 -4.109 1.165 1.00 0.00 H +HETATM 93 H18 UNL 1 1.973 -5.433 -1.525 1.00 0.00 H +HETATM 94 H19 UNL 1 0.181 -2.232 -1.469 1.00 0.00 H +HETATM 95 H20 UNL 1 0.433 -3.702 -2.311 1.00 0.00 H +HETATM 96 H21 UNL 1 -1.050 -5.567 -2.110 1.00 0.00 H +HETATM 97 H22 UNL 1 -4.628 -5.090 0.219 1.00 0.00 H +HETATM 98 H23 UNL 1 -3.156 -2.464 2.401 1.00 0.00 H +HETATM 99 H24 UNL 1 -4.353 -3.709 2.261 1.00 0.00 H +HETATM 100 H25 UNL 1 -2.054 -1.331 0.757 1.00 0.00 H +HETATM 101 H26 UNL 1 0.341 -1.747 0.671 1.00 0.00 H +HETATM 102 H27 UNL 1 5.519 -1.534 -0.138 1.00 0.00 H +HETATM 103 H28 UNL 1 4.787 -1.743 -1.731 1.00 0.00 H +HETATM 104 H29 UNL 1 5.605 0.513 -2.436 1.00 0.00 H +HETATM 105 H30 UNL 1 6.315 0.766 -0.844 1.00 0.00 H +HETATM 106 H31 UNL 1 7.647 -1.257 -1.284 1.00 0.00 H +HETATM 107 H32 UNL 1 8.018 0.092 -2.107 1.00 0.00 H +HETATM 108 H33 UNL 1 1.602 1.323 -0.329 1.00 0.00 H +HETATM 109 H34 UNL 1 -1.999 5.567 -0.534 1.00 0.00 H +HETATM 110 H35 UNL 1 -5.717 3.739 0.626 1.00 0.00 H +CONECT 1 2 76 +CONECT 2 3 3 11 +CONECT 3 4 57 +CONECT 4 5 5 77 +CONECT 5 6 10 +CONECT 6 7 7 8 9 +CONECT 6 9 +CONECT 10 11 11 78 +CONECT 11 12 +CONECT 12 13 79 80 +CONECT 13 14 75 75 +CONECT 14 15 16 16 +CONECT 15 81 +CONECT 16 17 69 +CONECT 17 18 82 83 +CONECT 18 19 19 67 +CONECT 19 20 84 +CONECT 20 21 25 25 +CONECT 21 22 22 23 24 +CONECT 21 24 +CONECT 25 26 85 +CONECT 26 27 67 67 +CONECT 27 28 86 87 +CONECT 28 29 29 62 +CONECT 29 30 88 +CONECT 30 31 35 35 +CONECT 31 32 32 33 34 +CONECT 31 34 +CONECT 35 36 89 +CONECT 36 37 62 62 +CONECT 37 38 90 91 +CONECT 38 39 60 60 +CONECT 39 40 40 92 +CONECT 40 41 45 +CONECT 41 42 42 43 44 +CONECT 41 44 +CONECT 45 46 46 93 +CONECT 46 47 60 +CONECT 47 48 94 95 +CONECT 48 49 58 58 +CONECT 49 50 50 96 +CONECT 50 51 55 +CONECT 51 52 52 53 54 +CONECT 51 54 +CONECT 55 56 56 97 +CONECT 56 57 58 +CONECT 57 98 99 +CONECT 58 59 +CONECT 59 100 +CONECT 60 61 +CONECT 61 101 +CONECT 62 63 +CONECT 63 64 +CONECT 64 65 102 103 +CONECT 65 66 104 105 +CONECT 66 106 107 +CONECT 67 68 +CONECT 68 108 +CONECT 69 70 70 109 +CONECT 70 71 75 +CONECT 71 72 72 73 74 +CONECT 71 74 +CONECT 75 110 +END diff --git a/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-H.sdf b/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-H.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b31e2ba6e404da8346ede718d739f81da2fd82b2 --- /dev/null +++ b/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-H.sdf @@ -0,0 +1,232 @@ + + RDKit 3D + +110116 0 0 0 0 0 0 0 0999 V2000 + -3.6539 -0.8291 -0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7077 -0.7964 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8895 -1.8386 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0638 -1.8114 2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9940 -0.7703 2.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5201 -0.8403 3.0032 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0334 -1.1534 4.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2704 -1.9185 2.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1186 0.4869 2.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7475 0.2931 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6055 0.2866 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4477 1.3763 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3957 2.4500 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1298 2.4004 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7802 1.2744 -1.8401 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2292 3.4957 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0117 3.4627 -2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3566 3.9660 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7432 5.2808 -1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0804 5.6705 -1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6567 7.2548 -2.4889 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1573 7.9769 -1.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6948 6.8333 -3.4356 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4695 7.8401 -3.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0404 4.7777 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6912 3.4524 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8244 2.4627 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9855 1.7338 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3398 2.4594 1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6021 1.7766 2.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3599 2.6363 4.3043 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0242 3.7898 3.7005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2138 2.9381 5.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2878 1.6356 4.8406 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4184 0.3910 2.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0389 -0.3705 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8262 -1.8566 2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2834 -2.8197 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0519 -3.9418 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5738 -4.8732 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6245 -6.3012 -0.6002 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0491 -6.7839 0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6954 -5.7032 -1.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7437 -7.2069 -1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3188 -4.7006 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5280 -3.5747 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2754 -3.3124 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0465 -3.8485 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6000 -5.0113 -1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8877 -5.4311 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6519 -6.8615 -1.8238 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8317 -7.0728 -3.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5551 -7.9086 -0.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0069 -6.3906 -2.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6344 -4.7268 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0936 -3.5851 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8628 -2.9070 1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8162 -3.1503 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3136 -1.9673 0.6444 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0103 -2.6782 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2711 -1.6102 0.9328 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9388 0.3130 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8224 -0.3559 -0.5769 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0548 -0.9945 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0621 -0.0035 -1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3154 -0.6378 -2.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3368 3.0739 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9448 1.7768 -0.8842 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6216 4.6760 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8690 4.7366 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4958 6.3246 0.7870 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9182 6.2881 0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2155 6.2291 2.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7324 7.3367 0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7397 3.6325 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7271 -1.6988 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2692 -2.5919 2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4743 1.1021 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4134 1.8861 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2914 0.8962 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0186 0.5267 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2926 4.0374 -2.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8588 2.4486 -2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0214 5.9719 -2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0759 5.1131 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7284 1.7556 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7834 2.9634 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4754 3.5404 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5895 -0.0976 3.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1594 -1.9431 2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7999 -2.2388 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0283 -4.1089 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9728 -5.4335 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1808 -2.2324 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4330 -3.7023 -2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0499 -5.5671 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6284 -5.0895 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1560 -2.4643 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3529 -3.7087 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0536 -1.3313 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3408 -1.7468 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5192 -1.5341 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7866 -1.7427 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6055 0.5130 -2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3146 0.7662 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6466 -1.2567 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0182 0.0924 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6020 1.3232 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9987 5.5673 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7166 3.7394 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 6 9 2 0 + 5 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 21 24 2 0 + 20 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 2 0 + 31 33 1 0 + 31 34 2 0 + 30 35 2 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 41 43 1 0 + 41 44 2 0 + 40 45 1 0 + 45 46 2 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 2 0 + 51 53 1 0 + 51 54 2 0 + 50 55 1 0 + 55 56 2 0 + 56 57 1 0 + 48 58 2 0 + 58 59 1 0 + 46 60 1 0 + 60 61 1 0 + 36 62 2 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 26 67 2 0 + 67 68 1 0 + 16 69 1 0 + 69 70 2 0 + 70 71 1 0 + 71 72 2 0 + 71 73 1 0 + 71 74 2 0 + 70 75 1 0 + 11 2 1 0 + 57 3 1 0 + 75 13 2 0 + 67 18 1 0 + 62 28 1 0 + 60 38 2 0 + 58 56 1 0 + 1 76 1 0 + 4 77 1 0 + 10 78 1 0 + 12 79 1 0 + 12 80 1 0 + 15 81 1 0 + 17 82 1 0 + 17 83 1 0 + 19 84 1 0 + 25 85 1 0 + 27 86 1 0 + 27 87 1 0 + 29 88 1 0 + 35 89 1 0 + 37 90 1 0 + 37 91 1 0 + 39 92 1 0 + 45 93 1 0 + 47 94 1 0 + 47 95 1 0 + 49 96 1 0 + 55 97 1 0 + 57 98 1 0 + 57 99 1 0 + 59100 1 0 + 61101 1 0 + 64102 1 0 + 64103 1 0 + 65104 1 0 + 65105 1 0 + 66106 1 0 + 66107 1 0 + 68108 1 0 + 69109 1 0 + 75110 1 0 +M CHG 6 8 -1 23 -1 33 -1 43 -1 53 -1 73 -1 +M END diff --git a/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-H.xyz b/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-H.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5b34eb07c6659776f33702fc7f71637050bc81ba --- /dev/null +++ b/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-H.xyz @@ -0,0 +1,112 @@ +110 + +O -3.653887 -0.829141 -0.449374 +C -4.707659 -0.796383 0.425798 +C -4.889476 -1.838580 1.355222 +C -6.063842 -1.811397 2.136792 +C -6.994036 -0.770266 2.007985 +S -8.520145 -0.840291 3.003160 +O -8.033426 -1.153435 4.344066 +O -9.270391 -1.918490 2.357461 +O -9.118631 0.486934 2.856088 +C -6.747542 0.293075 1.136000 +C -5.605520 0.286566 0.313145 +C -5.447734 1.376339 -0.729495 +C -4.395739 2.450022 -0.515453 +C -3.129752 2.400407 -1.139917 +O -2.780241 1.274350 -1.840083 +C -2.229230 3.495698 -1.157444 +C -1.011666 3.462671 -2.072340 +C 0.356642 3.965972 -1.615731 +C 0.743164 5.280790 -1.936024 +C 2.080361 5.670543 -1.796848 +S 2.656725 7.254759 -2.488902 +O 3.157287 7.976905 -1.323490 +O 3.694822 6.833318 -3.435597 +O 1.469469 7.840145 -3.116227 +C 3.040414 4.777745 -1.300753 +C 2.691194 3.452441 -0.972205 +C 3.824418 2.462678 -0.773887 +C 3.985539 1.733835 0.546165 +C 4.339804 2.459386 1.696480 +C 4.602087 1.776636 2.887804 +S 5.359932 2.636334 4.304332 +O 6.024206 3.789753 3.700531 +O 4.213758 2.938086 5.158588 +O 6.287803 1.635649 4.840563 +C 4.418402 0.391032 2.972590 +C 4.038892 -0.370497 1.845666 +C 3.826163 -1.856647 2.118643 +C 3.283412 -2.819723 1.080236 +C 4.051879 -3.941794 0.724950 +C 3.573781 -4.873188 -0.201355 +S 4.624495 -6.301225 -0.600192 +O 5.049144 -6.783902 0.712771 +O 5.695392 -5.703246 -1.397757 +O 3.743716 -7.206945 -1.331974 +C 2.318772 -4.700624 -0.797104 +C 1.527956 -3.574723 -0.478871 +C 0.275379 -3.312425 -1.295104 +C -1.046550 -3.848520 -0.788685 +C -1.600039 -5.011269 -1.355120 +C -2.887659 -5.431072 -0.994443 +S -3.651887 -6.861500 -1.823843 +O -2.831651 -7.072791 -3.015246 +O -3.555135 -7.908599 -0.807802 +O -5.006932 -6.390618 -2.102416 +C -3.634423 -4.726784 -0.040249 +C -3.093615 -3.585106 0.572624 +C -3.862818 -2.906993 1.688054 +C -1.816188 -3.150285 0.160700 +O -1.313557 -1.967269 0.644393 +C 2.010300 -2.678198 0.502551 +O 1.271134 -1.610205 0.932760 +C 3.938789 0.312992 0.618783 +O 3.822443 -0.355926 -0.576926 +C 5.054779 -0.994487 -0.972663 +C 6.062140 -0.003508 -1.582566 +N 7.315386 -0.637841 -2.023206 +C 1.336816 3.073859 -1.112127 +O 0.944790 1.776777 -0.884184 +C -2.621623 4.676009 -0.500706 +C -3.869027 4.736574 0.146575 +S -4.495834 6.324621 0.787001 +O -5.918191 6.288054 0.429824 +O -4.215501 6.229134 2.217117 +O -3.732440 7.336662 0.060173 +C -4.739747 3.632498 0.154724 +H -3.727069 -1.698798 -0.894689 +H -6.269186 -2.591907 2.867975 +H -7.474252 1.102099 1.075522 +H -6.413442 1.886063 -0.860614 +H -5.291370 0.896222 -1.705017 +H -3.018565 0.526679 -1.253812 +H -1.292629 4.037385 -2.967782 +H -0.858781 2.448634 -2.468371 +H 0.021449 5.971945 -2.369412 +H 4.075929 5.113064 -1.272965 +H 3.728411 1.755608 -1.605207 +H 4.783357 2.963381 -0.962921 +H 4.475429 3.540433 1.657918 +H 4.589513 -0.097562 3.931815 +H 3.159379 -1.943113 2.988634 +H 4.799910 -2.238753 2.461291 +H 5.028302 -4.108906 1.164615 +H 1.972817 -5.433499 -1.525021 +H 0.180831 -2.232424 -1.468676 +H 0.432974 -3.702332 -2.310567 +H -1.049930 -5.567109 -2.110137 +H -4.628367 -5.089526 0.219132 +H -3.155979 -2.464283 2.400812 +H -4.352947 -3.708743 2.261362 +H -2.053626 -1.331295 0.757131 +H 0.340797 -1.746796 0.671375 +H 5.519184 -1.534061 -0.137938 +H 4.786559 -1.742719 -1.731385 +H 5.605452 0.513016 -2.435729 +H 6.314585 0.766231 -0.844003 +H 7.646578 -1.256650 -1.283678 +H 8.018221 0.092449 -2.106996 +H 1.601951 1.323173 -0.328792 +H -1.998748 5.567316 -0.534057 +H -5.716587 3.739419 0.626183 diff --git a/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-N.pdb b/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7eff7546b9f7b866fca7ef99adbd6b4660d94c0e --- /dev/null +++ b/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-N.pdb @@ -0,0 +1,186 @@ +HETATM 1 N1 UNL 1 -6.023 0.288 -2.737 1.00 0.00 N +HETATM 2 C1 UNL 1 -5.241 -0.781 -3.368 1.00 0.00 C +HETATM 3 C2 UNL 1 -4.841 -1.905 -2.392 1.00 0.00 C +HETATM 4 O1 UNL 1 -3.685 -1.561 -1.607 1.00 0.00 O +HETATM 5 C3 UNL 1 -4.020 -1.197 -0.322 1.00 0.00 C +HETATM 6 C4 UNL 1 -4.470 -2.151 0.616 1.00 0.00 C +HETATM 7 C5 UNL 1 -4.397 -3.653 0.373 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.994 -4.179 0.096 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.727 -4.811 -1.127 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.434 -5.251 -1.410 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.393 -5.066 -0.493 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.623 -4.415 0.735 1.00 0.00 C +HETATM 13 C11 UNL 1 -1.949 -4.033 1.032 1.00 0.00 C +HETATM 14 O2 UNL 1 -2.306 -3.512 2.248 1.00 0.00 O +HETATM 15 C12 UNL 1 0.519 -4.155 1.702 1.00 0.00 C +HETATM 16 C13 UNL 1 1.901 -3.965 1.105 1.00 0.00 C +HETATM 17 C14 UNL 1 2.935 -4.841 1.461 1.00 0.00 C +HETATM 18 C15 UNL 1 4.220 -4.641 0.954 1.00 0.00 C +HETATM 19 C16 UNL 1 4.499 -3.566 0.098 1.00 0.00 C +HETATM 20 C17 UNL 1 3.479 -2.676 -0.273 1.00 0.00 C +HETATM 21 C18 UNL 1 2.187 -2.900 0.233 1.00 0.00 C +HETATM 22 O3 UNL 1 1.160 -2.063 -0.099 1.00 0.00 O +HETATM 23 C19 UNL 1 3.802 -1.522 -1.196 1.00 0.00 C +HETATM 24 C20 UNL 1 4.593 -0.382 -0.594 1.00 0.00 C +HETATM 25 C21 UNL 1 5.875 -0.094 -1.097 1.00 0.00 C +HETATM 26 C22 UNL 1 6.600 0.995 -0.599 1.00 0.00 C +HETATM 27 C23 UNL 1 6.070 1.817 0.398 1.00 0.00 C +HETATM 28 C24 UNL 1 4.787 1.553 0.906 1.00 0.00 C +HETATM 29 C25 UNL 1 4.181 2.476 1.948 1.00 0.00 C +HETATM 30 C26 UNL 1 3.156 3.461 1.396 1.00 0.00 C +HETATM 31 C27 UNL 1 1.842 3.520 1.895 1.00 0.00 C +HETATM 32 C28 UNL 1 0.894 4.437 1.408 1.00 0.00 C +HETATM 33 C29 UNL 1 -0.523 4.500 1.936 1.00 0.00 C +HETATM 34 C30 UNL 1 -1.585 4.128 0.924 1.00 0.00 C +HETATM 35 C31 UNL 1 -1.776 2.815 0.455 1.00 0.00 C +HETATM 36 C32 UNL 1 -2.826 2.499 -0.431 1.00 0.00 C +HETATM 37 C33 UNL 1 -3.075 1.077 -0.901 1.00 0.00 C +HETATM 38 C34 UNL 1 -3.824 0.152 0.046 1.00 0.00 C +HETATM 39 C35 UNL 1 -4.269 0.570 1.309 1.00 0.00 C +HETATM 40 C36 UNL 1 -4.833 -0.345 2.196 1.00 0.00 C +HETATM 41 C37 UNL 1 -4.912 -1.702 1.872 1.00 0.00 C +HETATM 42 S1 UNL 1 -5.382 0.186 3.793 1.00 0.00 S +HETATM 43 O4 UNL 1 -4.884 -0.748 4.782 1.00 0.00 O +HETATM 44 O5 UNL 1 -5.162 1.616 3.913 1.00 0.00 O +HETATM 45 O6 UNL 1 -6.988 0.024 3.712 1.00 0.00 O +HETATM 46 C38 UNL 1 -3.697 3.516 -0.851 1.00 0.00 C +HETATM 47 C39 UNL 1 -3.512 4.819 -0.393 1.00 0.00 C +HETATM 48 C40 UNL 1 -2.468 5.129 0.483 1.00 0.00 C +HETATM 49 S2 UNL 1 -4.616 6.093 -0.945 1.00 0.00 S +HETATM 50 O7 UNL 1 -4.115 7.371 -0.491 1.00 0.00 O +HETATM 51 O8 UNL 1 -4.928 5.861 -2.339 1.00 0.00 O +HETATM 52 O9 UNL 1 -5.979 5.814 -0.125 1.00 0.00 O +HETATM 53 O10 UNL 1 -0.984 1.778 0.859 1.00 0.00 O +HETATM 54 C41 UNL 1 1.288 5.319 0.388 1.00 0.00 C +HETATM 55 C42 UNL 1 2.586 5.264 -0.126 1.00 0.00 C +HETATM 56 C43 UNL 1 3.522 4.361 0.384 1.00 0.00 C +HETATM 57 S3 UNL 1 3.047 6.346 -1.452 1.00 0.00 S +HETATM 58 O11 UNL 1 2.233 7.542 -1.358 1.00 0.00 O +HETATM 59 O12 UNL 1 3.100 5.550 -2.657 1.00 0.00 O +HETATM 60 O13 UNL 1 4.548 6.815 -1.094 1.00 0.00 O +HETATM 61 O14 UNL 1 1.469 2.600 2.830 1.00 0.00 O +HETATM 62 C44 UNL 1 4.078 0.451 0.408 1.00 0.00 C +HETATM 63 O15 UNL 1 2.850 0.193 0.944 1.00 0.00 O +HETATM 64 S4 UNL 1 8.200 1.334 -1.284 1.00 0.00 S +HETATM 65 O16 UNL 1 8.937 0.091 -1.328 1.00 0.00 O +HETATM 66 O17 UNL 1 8.739 2.515 -0.640 1.00 0.00 O +HETATM 67 O18 UNL 1 7.889 1.770 -2.801 1.00 0.00 O +HETATM 68 S5 UNL 1 5.537 -5.739 1.419 1.00 0.00 S +HETATM 69 O19 UNL 1 5.042 -6.677 2.407 1.00 0.00 O +HETATM 70 O20 UNL 1 6.720 -4.947 1.664 1.00 0.00 O +HETATM 71 O21 UNL 1 5.804 -6.614 0.089 1.00 0.00 O +HETATM 72 S6 UNL 1 -1.079 -6.017 -2.965 1.00 0.00 S +HETATM 73 O22 UNL 1 -2.174 -5.756 -3.875 1.00 0.00 O +HETATM 74 O23 UNL 1 -0.603 -7.358 -2.703 1.00 0.00 O +HETATM 75 O24 UNL 1 0.156 -5.163 -3.555 1.00 0.00 O +HETATM 76 H1 UNL 1 -6.847 -0.102 -2.277 1.00 0.00 H +HETATM 77 H2 UNL 1 -6.362 0.930 -3.454 1.00 0.00 H +HETATM 78 H3 UNL 1 -4.346 -0.345 -3.824 1.00 0.00 H +HETATM 79 H4 UNL 1 -5.856 -1.209 -4.166 1.00 0.00 H +HETATM 80 H5 UNL 1 -4.554 -2.781 -2.983 1.00 0.00 H +HETATM 81 H6 UNL 1 -5.708 -2.206 -1.790 1.00 0.00 H +HETATM 82 H7 UNL 1 -4.784 -4.201 1.243 1.00 0.00 H +HETATM 83 H8 UNL 1 -5.075 -3.912 -0.445 1.00 0.00 H +HETATM 84 H9 UNL 1 -3.519 -4.943 -1.859 1.00 0.00 H +HETATM 85 H10 UNL 1 0.607 -5.420 -0.750 1.00 0.00 H +HETATM 86 H11 UNL 1 -1.543 -3.440 2.838 1.00 0.00 H +HETATM 87 H12 UNL 1 0.527 -4.982 2.425 1.00 0.00 H +HETATM 88 H13 UNL 1 0.323 -3.242 2.274 1.00 0.00 H +HETATM 89 H14 UNL 1 2.742 -5.665 2.145 1.00 0.00 H +HETATM 90 H15 UNL 1 5.519 -3.414 -0.257 1.00 0.00 H +HETATM 91 H16 UNL 1 1.074 -2.082 -1.067 1.00 0.00 H +HETATM 92 H17 UNL 1 4.344 -1.934 -2.060 1.00 0.00 H +HETATM 93 H18 UNL 1 2.892 -1.103 -1.638 1.00 0.00 H +HETATM 94 H19 UNL 1 6.316 -0.717 -1.877 1.00 0.00 H +HETATM 95 H20 UNL 1 6.643 2.663 0.772 1.00 0.00 H +HETATM 96 H21 UNL 1 3.762 1.863 2.757 1.00 0.00 H +HETATM 97 H22 UNL 1 4.976 3.067 2.426 1.00 0.00 H +HETATM 98 H23 UNL 1 -0.691 5.521 2.307 1.00 0.00 H +HETATM 99 H24 UNL 1 -0.665 3.861 2.814 1.00 0.00 H +HETATM 100 H25 UNL 1 -3.613 1.127 -1.853 1.00 0.00 H +HETATM 101 H26 UNL 1 -2.099 0.626 -1.137 1.00 0.00 H +HETATM 102 H27 UNL 1 -4.154 1.606 1.618 1.00 0.00 H +HETATM 103 H28 UNL 1 -5.271 -2.412 2.612 1.00 0.00 H +HETATM 104 H29 UNL 1 -7.378 0.921 3.797 1.00 0.00 H +HETATM 105 H30 UNL 1 -4.522 3.285 -1.525 1.00 0.00 H +HETATM 106 H31 UNL 1 -2.349 6.152 0.834 1.00 0.00 H +HETATM 107 H32 UNL 1 -6.701 6.287 -0.586 1.00 0.00 H +HETATM 108 H33 UNL 1 -0.159 2.087 1.278 1.00 0.00 H +HETATM 109 H34 UNL 1 0.570 6.031 -0.023 1.00 0.00 H +HETATM 110 H35 UNL 1 4.525 4.349 -0.031 1.00 0.00 H +HETATM 111 H36 UNL 1 4.557 7.796 -1.118 1.00 0.00 H +HETATM 112 H37 UNL 1 1.081 3.072 3.589 1.00 0.00 H +HETATM 113 H38 UNL 1 2.184 0.454 0.286 1.00 0.00 H +HETATM 114 H39 UNL 1 8.365 2.611 -2.967 1.00 0.00 H +HETATM 115 H40 UNL 1 6.100 -7.503 0.375 1.00 0.00 H +HETATM 116 H41 UNL 1 -0.063 -4.956 -4.491 1.00 0.00 H +CONECT 1 2 76 77 +CONECT 2 3 78 79 +CONECT 3 4 80 81 +CONECT 4 5 +CONECT 5 6 38 38 +CONECT 6 7 41 41 +CONECT 7 8 82 83 +CONECT 8 9 13 13 +CONECT 9 10 10 84 +CONECT 10 11 72 +CONECT 11 12 12 85 +CONECT 12 13 15 +CONECT 13 14 +CONECT 14 86 +CONECT 15 16 87 88 +CONECT 16 17 21 21 +CONECT 17 18 18 89 +CONECT 18 19 68 +CONECT 19 20 20 90 +CONECT 20 21 23 +CONECT 21 22 +CONECT 22 91 +CONECT 23 24 92 93 +CONECT 24 25 25 62 +CONECT 25 26 94 +CONECT 26 27 27 64 +CONECT 27 28 95 +CONECT 28 29 62 62 +CONECT 29 30 96 97 +CONECT 30 31 56 56 +CONECT 31 32 32 61 +CONECT 32 33 54 +CONECT 33 34 98 99 +CONECT 34 35 48 48 +CONECT 35 36 36 53 +CONECT 36 37 46 +CONECT 37 38 100 101 +CONECT 38 39 +CONECT 39 40 40 102 +CONECT 40 41 42 +CONECT 41 103 +CONECT 42 43 43 44 44 +CONECT 42 45 +CONECT 45 104 +CONECT 46 47 47 105 +CONECT 47 48 49 +CONECT 48 106 +CONECT 49 50 50 51 51 +CONECT 49 52 +CONECT 52 107 +CONECT 53 108 +CONECT 54 55 55 109 +CONECT 55 56 57 +CONECT 56 110 +CONECT 57 58 58 59 59 +CONECT 57 60 +CONECT 60 111 +CONECT 61 112 +CONECT 62 63 +CONECT 63 113 +CONECT 64 65 65 66 66 +CONECT 64 67 +CONECT 67 114 +CONECT 68 69 69 70 70 +CONECT 68 71 +CONECT 71 115 +CONECT 72 73 73 74 74 +CONECT 72 75 +CONECT 75 116 +END diff --git a/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-N.sdf b/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6f47c79559ee5eea0bd56f4e2e58d3009e898359 --- /dev/null +++ b/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-N.sdf @@ -0,0 +1,243 @@ + + RDKit 3D + +116122 0 0 0 0 0 0 0 0999 V2000 + -6.0228 0.2880 -2.7371 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2413 -0.7815 -3.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8412 -1.9052 -2.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6850 -1.5607 -1.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0200 -1.1972 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4699 -2.1511 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3970 -3.6527 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9944 -4.1794 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7266 -4.8114 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4344 -5.2511 -1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3929 -5.0662 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6235 -4.4148 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9488 -4.0330 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3063 -3.5123 2.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5188 -4.1546 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9010 -3.9647 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9346 -4.8408 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2204 -4.6406 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4989 -3.5659 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4794 -2.6755 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1870 -2.9003 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1601 -2.0631 -0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8023 -1.5223 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5932 -0.3822 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8751 -0.0944 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5996 0.9953 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0701 1.8168 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7873 1.5532 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1815 2.4763 1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1564 3.4613 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8416 3.5201 1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8945 4.4373 1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5234 4.5001 1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5854 4.1276 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7761 2.8150 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8263 2.4994 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0745 1.0774 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8236 0.1522 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2690 0.5699 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8329 -0.3455 2.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9116 -1.7024 1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3824 0.1864 3.7931 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8841 -0.7475 4.7819 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1615 1.6161 3.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9876 0.0237 3.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6972 3.5156 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5124 4.8192 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4678 5.1290 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6156 6.0925 -0.9447 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1151 7.3712 -0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9284 5.8612 -2.3386 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9792 5.8144 -0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9843 1.7783 0.8587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2884 5.3186 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5855 5.2645 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5215 4.3607 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0471 6.3461 -1.4520 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2326 7.5417 -1.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1001 5.5504 -2.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5485 6.8145 -1.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4694 2.6002 2.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0782 0.4510 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8504 0.1928 0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2005 1.3342 -1.2837 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9370 0.0913 -1.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7395 2.5152 -0.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8887 1.7695 -2.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5375 -5.7389 1.4193 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0417 -6.6767 2.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7196 -4.9469 1.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8038 -6.6138 0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0788 -6.0174 -2.9652 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1741 -5.7559 -3.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6026 -7.3576 -2.7033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1556 -5.1626 -3.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8466 -0.1021 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3621 0.9297 -3.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3459 -0.3447 -3.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8561 -1.2092 -4.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5542 -2.7815 -2.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7077 -2.2060 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7838 -4.2012 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0747 -3.9122 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5194 -4.9426 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6068 -5.4203 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5432 -3.4397 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5272 -4.9816 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3232 -3.2424 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7418 -5.6646 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5188 -3.4143 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0741 -2.0817 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3440 -1.9344 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8925 -1.1031 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3160 -0.7171 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6431 2.6626 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7618 1.8628 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9759 3.0672 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6906 5.5211 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6646 3.8608 2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6130 1.1274 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0991 0.6257 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1538 1.6059 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2711 -2.4119 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3778 0.9212 3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5220 3.2845 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3485 6.1524 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7006 6.2865 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1591 2.0872 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5703 6.0309 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5250 4.3494 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5572 7.7962 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0813 3.0719 3.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1840 0.4535 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3653 2.6114 -2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0995 -7.5034 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0633 -4.9564 -4.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 12 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 20 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 40 42 1 0 + 42 43 2 0 + 42 44 2 0 + 42 45 1 0 + 36 46 1 0 + 46 47 2 0 + 47 48 1 0 + 47 49 1 0 + 49 50 2 0 + 49 51 2 0 + 49 52 1 0 + 35 53 1 0 + 32 54 1 0 + 54 55 2 0 + 55 56 1 0 + 55 57 1 0 + 57 58 2 0 + 57 59 2 0 + 57 60 1 0 + 31 61 1 0 + 28 62 2 0 + 62 63 1 0 + 26 64 1 0 + 64 65 2 0 + 64 66 2 0 + 64 67 1 0 + 18 68 1 0 + 68 69 2 0 + 68 70 2 0 + 68 71 1 0 + 10 72 1 0 + 72 73 2 0 + 72 74 2 0 + 72 75 1 0 + 38 5 2 0 + 41 6 2 0 + 13 8 2 0 + 21 16 2 0 + 62 24 1 0 + 56 30 2 0 + 48 34 2 0 + 1 76 1 0 + 1 77 1 0 + 2 78 1 0 + 2 79 1 0 + 3 80 1 0 + 3 81 1 0 + 7 82 1 0 + 7 83 1 0 + 9 84 1 0 + 11 85 1 0 + 14 86 1 0 + 15 87 1 0 + 15 88 1 0 + 17 89 1 0 + 19 90 1 0 + 22 91 1 0 + 23 92 1 0 + 23 93 1 0 + 25 94 1 0 + 27 95 1 0 + 29 96 1 0 + 29 97 1 0 + 33 98 1 0 + 33 99 1 0 + 37100 1 0 + 37101 1 0 + 39102 1 0 + 41103 1 0 + 45104 1 0 + 46105 1 0 + 48106 1 0 + 52107 1 0 + 53108 1 0 + 54109 1 0 + 56110 1 0 + 60111 1 0 + 61112 1 0 + 63113 1 0 + 67114 1 0 + 71115 1 0 + 75116 1 0 +M END diff --git a/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-N.xyz b/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..53137c6114a9695c6137f4216970c81a88d7ff88 --- /dev/null +++ b/structures_3d/NPFGNWLPWAEOIU-UHFFFAOYSA-N.xyz @@ -0,0 +1,118 @@ +116 + +N -6.022842 0.287972 -2.737088 +C -5.241332 -0.781494 -3.368016 +C -4.841227 -1.905224 -2.392335 +O -3.684963 -1.560733 -1.606717 +C -4.019960 -1.197198 -0.322465 +C -4.469891 -2.151079 0.615635 +C -4.396992 -3.652679 0.373348 +C -2.994442 -4.179427 0.095912 +C -2.726568 -4.811380 -1.126557 +C -1.434361 -5.251090 -1.409674 +C -0.392910 -5.066244 -0.493056 +C -0.623499 -4.414848 0.734702 +C -1.948828 -4.033033 1.032316 +O -2.306251 -3.512261 2.248441 +C 0.518758 -4.154617 1.702261 +C 1.900958 -3.964676 1.105055 +C 2.934618 -4.840815 1.461445 +C 4.220448 -4.640625 0.954500 +C 4.498903 -3.565877 0.097540 +C 3.479387 -2.675536 -0.273057 +C 2.186965 -2.900297 0.233381 +O 1.160067 -2.063140 -0.099052 +C 3.802339 -1.522265 -1.195662 +C 4.593189 -0.382153 -0.594217 +C 5.875111 -0.094353 -1.096519 +C 6.599575 0.995258 -0.598999 +C 6.070096 1.816818 0.397936 +C 4.787263 1.553228 0.906011 +C 4.181498 2.476297 1.947940 +C 3.156397 3.461303 1.395521 +C 1.841633 3.520092 1.895163 +C 0.894452 4.437296 1.408169 +C -0.523399 4.500087 1.935763 +C -1.585389 4.127555 0.924348 +C -1.776054 2.815018 0.454845 +C -2.826274 2.499380 -0.430661 +C -3.074528 1.077427 -0.900959 +C -3.823624 0.152245 0.045758 +C -4.269045 0.569897 1.308970 +C -4.832868 -0.345469 2.196016 +C -4.911572 -1.702423 1.872441 +S -5.382447 0.186354 3.793064 +O -4.884111 -0.747541 4.781943 +O -5.161506 1.616131 3.912598 +O -6.987581 0.023652 3.712050 +C -3.697229 3.515620 -0.851037 +C -3.512429 4.819191 -0.392638 +C -2.467845 5.129028 0.482981 +S -4.615554 6.092535 -0.944657 +O -4.115065 7.371179 -0.491265 +O -4.928352 5.861182 -2.338597 +O -5.979164 5.814449 -0.125155 +O -0.984303 1.778333 0.858683 +C 1.288366 5.318602 0.387683 +C 2.585538 5.264467 -0.126036 +C 3.521530 4.360669 0.384203 +S 3.047077 6.346141 -1.452004 +O 2.232577 7.541658 -1.358336 +O 3.100065 5.550357 -2.657123 +O 4.548478 6.814522 -1.093526 +O 1.469426 2.600235 2.830314 +C 4.078243 0.451037 0.407665 +O 2.850361 0.192805 0.944437 +S 8.200490 1.334243 -1.283731 +O 8.937042 0.091329 -1.327991 +O 8.739464 2.515158 -0.640262 +O 7.888674 1.769528 -2.801345 +S 5.537485 -5.738930 1.419299 +O 5.041688 -6.676740 2.406984 +O 6.719638 -4.946883 1.664449 +O 5.803765 -6.613792 0.088934 +S -1.078776 -6.017367 -2.965217 +O -2.174113 -5.755883 -3.875454 +O -0.602576 -7.357557 -2.703292 +O 0.155644 -5.162640 -3.554736 +H -6.846577 -0.102063 -2.277425 +H -6.362150 0.929691 -3.453945 +H -4.345855 -0.344669 -3.824166 +H -5.856057 -1.209172 -4.165852 +H -4.554215 -2.781457 -2.983485 +H -5.707667 -2.205966 -1.789860 +H -4.783824 -4.201157 1.243113 +H -5.074651 -3.912180 -0.444903 +H -3.519444 -4.942604 -1.858770 +H 0.606822 -5.420325 -0.750476 +H -1.543247 -3.439700 2.838303 +H 0.527207 -4.981609 2.424743 +H 0.323189 -3.242369 2.273849 +H 2.741827 -5.664631 2.144784 +H 5.518813 -3.414330 -0.257445 +H 1.074138 -2.081680 -1.067454 +H 4.343976 -1.934419 -2.060367 +H 2.892457 -1.103078 -1.637710 +H 6.316042 -0.717113 -1.876977 +H 6.643146 2.662581 0.772306 +H 3.761820 1.862777 2.757251 +H 4.975870 3.067235 2.425948 +H -0.690620 5.521062 2.306643 +H -0.664560 3.860792 2.814044 +H -3.613000 1.127384 -1.853464 +H -2.099141 0.625727 -1.137340 +H -4.153754 1.605900 1.618181 +H -5.271137 -2.411914 2.612254 +H -7.377819 0.921168 3.796620 +H -4.522020 3.284548 -1.525411 +H -2.348535 6.152443 0.833776 +H -6.700627 6.286508 -0.586060 +H -0.159051 2.087211 1.277823 +H 0.570343 6.030856 -0.023376 +H 4.524985 4.349354 -0.030535 +H 4.557194 7.796167 -1.118115 +H 1.081280 3.071896 3.589111 +H 2.183954 0.453548 0.286258 +H 8.365348 2.611424 -2.966846 +H 6.099544 -7.503394 0.374776 +H -0.063349 -4.956449 -4.491064 diff --git a/structures_3d/NPYPAHLBTDXSSS-UHFFFAOYSA-N.pdb b/structures_3d/NPYPAHLBTDXSSS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..47e218c016edf0a189a76c9460560a7e240c2269 --- /dev/null +++ b/structures_3d/NPYPAHLBTDXSSS-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 K1 UNL 1 0.000 0.000 0.000 1.00 0.00 K1+ +END diff --git a/structures_3d/NPYPAHLBTDXSSS-UHFFFAOYSA-N.sdf b/structures_3d/NPYPAHLBTDXSSS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..90ba7aad1446d7b10d9bdb0ee090103e70b49008 --- /dev/null +++ b/structures_3d/NPYPAHLBTDXSSS-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 K 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/NPYPAHLBTDXSSS-UHFFFAOYSA-N.xyz b/structures_3d/NPYPAHLBTDXSSS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..46863c9f7198f214c2b59ea56fe05f40ebc16110 --- /dev/null +++ b/structures_3d/NPYPAHLBTDXSSS-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +K 0.000000 0.000000 0.000000 diff --git a/structures_3d/NQMRYBIKMRVZLB-UHFFFAOYSA-N.pdb b/structures_3d/NQMRYBIKMRVZLB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..191531021be9266a716cac8f77e7ff3ff4ad66ed --- /dev/null +++ b/structures_3d/NQMRYBIKMRVZLB-UHFFFAOYSA-N.pdb @@ -0,0 +1,12 @@ +HETATM 1 C1 UNL 1 -0.753 0.005 -0.009 1.00 0.00 C +HETATM 2 N1 UNL 1 0.722 -0.005 0.008 1.00 0.00 N1+ +HETATM 3 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 4 H1 UNL 1 -1.100 -0.114 1.019 1.00 0.00 H +HETATM 5 H2 UNL 1 -1.075 0.963 -0.423 1.00 0.00 H +HETATM 6 H3 UNL 1 -1.086 -0.825 -0.634 1.00 0.00 H +HETATM 7 H4 UNL 1 1.096 0.760 0.586 1.00 0.00 H +HETATM 8 H5 UNL 1 1.109 0.105 -0.938 1.00 0.00 H +HETATM 9 H6 UNL 1 1.087 -0.888 0.391 1.00 0.00 H +CONECT 1 2 4 5 6 +CONECT 2 7 8 9 +END diff --git a/structures_3d/NQMRYBIKMRVZLB-UHFFFAOYSA-N.sdf b/structures_3d/NQMRYBIKMRVZLB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..378b700a394114044c01bfb4135c13a200584be6 --- /dev/null +++ b/structures_3d/NQMRYBIKMRVZLB-UHFFFAOYSA-N.sdf @@ -0,0 +1,22 @@ + + RDKit 3D + + 9 7 0 0 0 0 0 0 0 0999 V2000 + -0.7531 0.0054 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7225 -0.0052 0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0998 -0.1142 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0754 0.9626 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0857 -0.8250 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0960 0.7597 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1090 0.1046 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0865 -0.8878 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 4 1 0 + 1 5 1 0 + 1 6 1 0 + 2 7 1 0 + 2 8 1 0 + 2 9 1 0 +M CHG 2 2 1 3 -1 +M END diff --git a/structures_3d/NQMRYBIKMRVZLB-UHFFFAOYSA-N.xyz b/structures_3d/NQMRYBIKMRVZLB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5457afea91820dfad7759022456aa263ee3da92a --- /dev/null +++ b/structures_3d/NQMRYBIKMRVZLB-UHFFFAOYSA-N.xyz @@ -0,0 +1,11 @@ +9 + +C -0.753069 0.005385 -0.008700 +N 0.722456 -0.005166 0.008347 +Cl 0.000000 0.000000 0.000000 +H -1.099754 -0.114242 1.019466 +H -1.075392 0.962584 -0.422832 +H -1.085731 -0.825024 -0.634307 +H 1.096032 0.759664 0.585685 +H 1.108956 0.104606 -0.938443 +H 1.086503 -0.887806 0.390785 diff --git a/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-M.pdb b/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..74e25c0f3da15fe2b43444373d456199236d4c77 --- /dev/null +++ b/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-M.pdb @@ -0,0 +1,22 @@ +HETATM 1 C1 UNL 1 -2.359 0.415 0.033 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.129 -0.479 0.009 1.00 0.00 C +HETATM 3 C3 UNL 1 0.160 0.343 0.001 1.00 0.00 C +HETATM 4 C4 UNL 1 1.393 -0.555 -0.022 1.00 0.00 C +HETATM 5 C5 UNL 1 2.737 0.180 -0.031 1.00 0.00 C +HETATM 6 O1 UNL 1 3.743 -0.587 -0.051 1.00 0.00 O +HETATM 7 O2 UNL 1 2.693 1.441 -0.018 1.00 0.00 O1- +HETATM 8 H1 UNL 1 -2.389 1.064 -0.848 1.00 0.00 H +HETATM 9 H2 UNL 1 -3.269 -0.194 0.037 1.00 0.00 H +HETATM 10 H3 UNL 1 -2.368 1.046 0.926 1.00 0.00 H +HETATM 11 H4 UNL 1 -1.146 -1.137 0.885 1.00 0.00 H +HETATM 12 H5 UNL 1 -1.167 -1.120 -0.880 1.00 0.00 H +HETATM 13 H6 UNL 1 0.168 1.005 -0.873 1.00 0.00 H +HETATM 14 H7 UNL 1 0.190 0.987 0.889 1.00 0.00 H +HETATM 15 H8 UNL 1 1.382 -1.214 0.855 1.00 0.00 H +HETATM 16 H9 UNL 1 1.360 -1.196 -0.912 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 6 7 +END diff --git a/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-M.sdf b/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..90a55d457100c90ad26fc2caaeb7396a7be5fe5e --- /dev/null +++ b/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-M.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 15 0 0 0 0 0 0 0 0999 V2000 + -2.3589 0.4146 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1289 -0.4787 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1601 0.3430 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3928 -0.5551 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7371 0.1800 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7434 -0.5867 -0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6934 1.4405 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3892 1.0641 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2689 -0.1936 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3678 1.0464 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1460 -1.1372 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1672 -1.1196 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1683 1.0050 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1895 0.9875 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3818 -1.2139 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3604 -1.1963 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 +M CHG 1 7 -1 +M END diff --git a/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-M.xyz b/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..58c7b75a9042ca479f4d4a61d0a57e1ef3bb6602 --- /dev/null +++ b/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-M.xyz @@ -0,0 +1,18 @@ +16 + +C -2.358946 0.414565 0.032582 +C -1.128860 -0.478722 0.008843 +C 0.160066 0.342956 0.001487 +C 1.392841 -0.555087 -0.022331 +C 2.737119 0.180023 -0.031217 +O 3.743427 -0.586722 -0.050994 +O 2.693422 1.440532 -0.018127 +H -2.389161 1.064111 -0.848050 +H -3.268934 -0.193554 0.037496 +H -2.367760 1.046425 0.926455 +H -1.145955 -1.137194 0.885105 +H -1.167239 -1.119605 -0.879699 +H 0.168266 1.005049 -0.873214 +H 0.189517 0.987489 0.888758 +H 1.381753 -1.213938 0.854897 +H 1.360444 -1.196328 -0.911992 diff --git a/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-N.pdb b/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..50cd55ac68be6622c3bd7af05a2538b9c8c44a64 --- /dev/null +++ b/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 1.703 0.568 0.022 1.00 0.00 C +HETATM 2 C2 UNL 1 1.129 -0.735 -0.461 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.318 -0.642 -0.944 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.365 -0.691 0.173 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.365 0.526 1.084 1.00 0.00 C +HETATM 6 O1 UNL 1 2.258 0.753 1.092 1.00 0.00 O +HETATM 7 O2 UNL 1 1.609 1.562 -0.880 1.00 0.00 O +HETATM 8 H1 UNL 1 1.771 -1.077 -1.281 1.00 0.00 H +HETATM 9 H2 UNL 1 1.217 -1.475 0.342 1.00 0.00 H +HETATM 10 H3 UNL 1 -0.475 0.254 -1.556 1.00 0.00 H +HETATM 11 H4 UNL 1 -0.505 -1.501 -1.601 1.00 0.00 H +HETATM 12 H5 UNL 1 -1.228 -1.597 0.775 1.00 0.00 H +HETATM 13 H6 UNL 1 -2.355 -0.771 -0.292 1.00 0.00 H +HETATM 14 H7 UNL 1 -0.469 0.558 1.709 1.00 0.00 H +HETATM 15 H8 UNL 1 -1.422 1.453 0.505 1.00 0.00 H +HETATM 16 H9 UNL 1 -2.229 0.491 1.754 1.00 0.00 H +HETATM 17 H10 UNL 1 2.043 2.323 -0.440 1.00 0.00 H +CONECT 1 2 6 6 7 +CONECT 2 3 8 9 +CONECT 3 4 10 11 +CONECT 4 5 12 13 +CONECT 5 14 15 16 +CONECT 7 17 +END diff --git a/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-N.sdf b/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..db1496a3002665645a953f024ce3c5cdab17159e --- /dev/null +++ b/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,38 @@ + + RDKit 3D + + 17 16 0 0 0 0 0 0 0 0999 V2000 + 1.7032 0.5681 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1288 -0.7349 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3179 -0.6416 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3649 -0.6910 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3646 0.5258 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2583 0.7534 1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6090 1.5619 -0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7712 -1.0770 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2171 -1.4749 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4748 0.2545 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5046 -1.5006 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2276 -1.5970 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3552 -0.7713 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4691 0.5575 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4225 1.4532 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2294 0.4912 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0431 2.3227 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 1 6 2 0 + 1 7 1 0 + 2 8 1 0 + 2 9 1 0 + 3 10 1 0 + 3 11 1 0 + 4 12 1 0 + 4 13 1 0 + 5 14 1 0 + 5 15 1 0 + 5 16 1 0 + 7 17 1 0 +M END diff --git a/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-N.xyz b/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6de5c075fc97bd4f3706d1332b3ae14776f6b927 --- /dev/null +++ b/structures_3d/NQPDZGIKBAWPEJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C 1.703235 0.568057 0.021520 +C 1.128757 -0.734885 -0.461223 +C -0.317938 -0.641593 -0.944229 +C -1.364883 -0.690973 0.173138 +C -1.364602 0.525825 1.083519 +O 2.258261 0.753404 1.091941 +O 1.609003 1.561910 -0.880218 +H 1.771158 -1.077048 -1.281448 +H 1.217090 -1.474875 0.342155 +H -0.474847 0.254494 -1.555623 +H -0.504619 -1.500619 -1.601362 +H -1.227639 -1.596972 0.774920 +H -2.355190 -0.771320 -0.291704 +H -0.469065 0.557518 1.709450 +H -1.422476 1.453186 0.505261 +H -2.229363 0.491184 1.754260 +H 2.043119 2.322706 -0.440357 diff --git a/structures_3d/NRHMKIHPTBHXPF-TUJRSCDTSA-M.pdb b/structures_3d/NRHMKIHPTBHXPF-TUJRSCDTSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..76d41f31d3cf8d2b810be1be8c014d6153a60168 --- /dev/null +++ b/structures_3d/NRHMKIHPTBHXPF-TUJRSCDTSA-M.pdb @@ -0,0 +1,97 @@ +HETATM 1 C1 UNL 1 -4.083 -1.269 -2.009 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.210 -0.316 -0.806 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.755 -1.139 0.382 1.00 0.00 C +HETATM 4 C4 UNL 1 -5.230 -0.350 1.596 1.00 0.00 C +HETATM 5 C5 UNL 1 -6.121 -1.126 2.577 1.00 0.00 C +HETATM 6 O1 UNL 1 -6.237 -2.367 2.378 1.00 0.00 O +HETATM 7 O2 UNL 1 -6.640 -0.409 3.482 1.00 0.00 O1- +HETATM 8 C6 UNL 1 -2.932 0.563 -0.670 1.00 0.00 C +HETATM 9 C7 UNL 1 -3.100 1.835 0.202 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.691 2.247 0.657 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.763 1.366 -0.169 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.514 0.003 -0.277 1.00 0.00 C +HETATM 13 C11 UNL 1 -0.827 -0.832 -1.405 1.00 0.00 C +HETATM 14 C12 UNL 1 0.666 -0.490 -1.638 1.00 0.00 C +HETATM 15 C13 UNL 1 1.354 -0.059 -0.329 1.00 0.00 C +HETATM 16 C14 UNL 1 0.752 1.298 0.140 1.00 0.00 C +HETATM 17 C15 UNL 1 1.233 1.638 1.559 1.00 0.00 C +HETATM 18 C16 UNL 1 2.768 1.620 1.639 1.00 0.00 C +HETATM 19 C17 UNL 1 3.389 0.323 1.103 1.00 0.00 C +HETATM 20 C18 UNL 1 2.920 -0.046 -0.338 1.00 0.00 C +HETATM 21 C19 UNL 1 3.463 -1.471 -0.683 1.00 0.00 C +HETATM 22 C20 UNL 1 4.690 -1.911 0.124 1.00 0.00 C +HETATM 23 C21 UNL 1 5.628 -0.760 0.462 1.00 0.00 C +HETATM 24 C22 UNL 1 4.922 0.354 1.242 1.00 0.00 C +HETATM 25 O3 UNL 1 6.727 -1.235 1.237 1.00 0.00 O +HETATM 26 C23 UNL 1 3.455 0.951 -1.395 1.00 0.00 C +HETATM 27 O4 UNL 1 0.816 2.944 1.951 1.00 0.00 O +HETATM 28 O5 UNL 1 -0.895 -2.228 -1.119 1.00 0.00 O +HETATM 29 C24 UNL 1 -1.563 -0.737 1.078 1.00 0.00 C +HETATM 30 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +HETATM 31 H1 UNL 1 -3.398 -2.093 -1.797 1.00 0.00 H +HETATM 32 H2 UNL 1 -3.734 -0.742 -2.903 1.00 0.00 H +HETATM 33 H3 UNL 1 -5.056 -1.708 -2.257 1.00 0.00 H +HETATM 34 H4 UNL 1 -5.014 0.384 -1.077 1.00 0.00 H +HETATM 35 H5 UNL 1 -4.040 -1.907 0.691 1.00 0.00 H +HETATM 36 H6 UNL 1 -5.620 -1.705 0.006 1.00 0.00 H +HETATM 37 H7 UNL 1 -4.373 0.001 2.178 1.00 0.00 H +HETATM 38 H8 UNL 1 -5.802 0.525 1.265 1.00 0.00 H +HETATM 39 H9 UNL 1 -2.802 0.970 -1.688 1.00 0.00 H +HETATM 40 H10 UNL 1 -3.559 2.635 -0.393 1.00 0.00 H +HETATM 41 H11 UNL 1 -3.733 1.695 1.076 1.00 0.00 H +HETATM 42 H12 UNL 1 -1.513 3.313 0.482 1.00 0.00 H +HETATM 43 H13 UNL 1 -1.586 2.059 1.731 1.00 0.00 H +HETATM 44 H14 UNL 1 -0.794 1.809 -1.182 1.00 0.00 H +HETATM 45 H15 UNL 1 -1.347 -0.678 -2.357 1.00 0.00 H +HETATM 46 H16 UNL 1 0.734 0.326 -2.369 1.00 0.00 H +HETATM 47 H17 UNL 1 1.172 -1.354 -2.081 1.00 0.00 H +HETATM 48 H18 UNL 1 1.097 -0.822 0.414 1.00 0.00 H +HETATM 49 H19 UNL 1 1.167 2.092 -0.497 1.00 0.00 H +HETATM 50 H20 UNL 1 0.818 0.929 2.283 1.00 0.00 H +HETATM 51 H21 UNL 1 3.066 1.771 2.685 1.00 0.00 H +HETATM 52 H22 UNL 1 3.174 2.488 1.102 1.00 0.00 H +HETATM 53 H23 UNL 1 3.033 -0.476 1.772 1.00 0.00 H +HETATM 54 H24 UNL 1 2.689 -2.231 -0.517 1.00 0.00 H +HETATM 55 H25 UNL 1 3.704 -1.528 -1.752 1.00 0.00 H +HETATM 56 H26 UNL 1 4.363 -2.394 1.055 1.00 0.00 H +HETATM 57 H27 UNL 1 5.230 -2.693 -0.423 1.00 0.00 H +HETATM 58 H28 UNL 1 6.052 -0.353 -0.461 1.00 0.00 H +HETATM 59 H29 UNL 1 5.182 0.300 2.307 1.00 0.00 H +HETATM 60 H30 UNL 1 5.317 1.319 0.898 1.00 0.00 H +HETATM 61 H31 UNL 1 7.105 -2.002 0.773 1.00 0.00 H +HETATM 62 H32 UNL 1 3.198 1.988 -1.165 1.00 0.00 H +HETATM 63 H33 UNL 1 3.056 0.725 -2.389 1.00 0.00 H +HETATM 64 H34 UNL 1 4.544 0.913 -1.484 1.00 0.00 H +HETATM 65 H35 UNL 1 1.050 3.564 1.241 1.00 0.00 H +HETATM 66 H36 UNL 1 -0.874 -2.707 -1.963 1.00 0.00 H +HETATM 67 H37 UNL 1 -2.004 -1.732 0.982 1.00 0.00 H +HETATM 68 H38 UNL 1 -0.577 -0.886 1.521 1.00 0.00 H +HETATM 69 H39 UNL 1 -2.147 -0.197 1.827 1.00 0.00 H +CONECT 1 2 31 32 33 +CONECT 2 3 8 34 +CONECT 3 4 35 36 +CONECT 4 5 37 38 +CONECT 5 6 6 7 +CONECT 8 9 12 39 +CONECT 9 10 40 41 +CONECT 10 11 42 43 +CONECT 11 12 16 44 +CONECT 12 13 29 +CONECT 13 14 28 45 +CONECT 14 15 46 47 +CONECT 15 16 20 48 +CONECT 16 17 49 +CONECT 17 18 27 50 +CONECT 18 19 51 52 +CONECT 19 20 24 53 +CONECT 20 21 26 +CONECT 21 22 54 55 +CONECT 22 23 56 57 +CONECT 23 24 25 58 +CONECT 24 59 60 +CONECT 25 61 +CONECT 26 62 63 64 +CONECT 27 65 +CONECT 28 66 +CONECT 29 67 68 69 +END diff --git a/structures_3d/NRHMKIHPTBHXPF-TUJRSCDTSA-M.sdf b/structures_3d/NRHMKIHPTBHXPF-TUJRSCDTSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4927d1e96ae978d6fb13948538fcbe1187f306bf --- /dev/null +++ b/structures_3d/NRHMKIHPTBHXPF-TUJRSCDTSA-M.sdf @@ -0,0 +1,146 @@ + + RDKit 3D + + 69 71 0 0 0 0 0 0 0 0999 V2000 + -4.0828 -1.2689 -2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2098 -0.3161 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7547 -1.1393 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2304 -0.3501 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1210 -1.1265 2.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2367 -2.3672 2.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6396 -0.4091 3.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9315 0.5628 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1001 1.8355 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6910 2.2469 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7628 1.3664 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5143 0.0035 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8271 -0.8322 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6656 -0.4896 -1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3539 -0.0586 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7525 1.2984 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2334 1.6380 1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7675 1.6200 1.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3889 0.3232 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9203 -0.0462 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4635 -1.4709 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6901 -1.9109 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6276 -0.7603 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9222 0.3543 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7267 -1.2348 1.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4553 0.9509 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8158 2.9442 1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8955 -2.2281 -1.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5630 -0.7373 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 + -3.3978 -2.0930 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7340 -0.7416 -2.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0557 -1.7083 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0141 0.3845 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0404 -1.9066 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6196 -1.7048 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3733 0.0007 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8020 0.5250 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8022 0.9703 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5586 2.6345 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7335 1.6951 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5126 3.3126 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5858 2.0587 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7945 1.8088 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3473 -0.6779 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7337 0.3263 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1720 -1.3535 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0973 -0.8222 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1672 2.0922 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8182 0.9288 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0664 1.7714 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1737 2.4875 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0328 -0.4759 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6888 -2.2306 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7040 -1.5278 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3633 -2.3939 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2299 -2.6934 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0515 -0.3526 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1825 0.3002 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3169 1.3193 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1050 -2.0016 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1978 1.9879 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0558 0.7255 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5442 0.9134 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0502 3.5639 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8742 -2.7070 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0040 -1.7315 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5773 -0.8856 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1470 -0.1966 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 2 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 23 25 1 0 + 20 26 1 0 + 17 27 1 0 + 13 28 1 0 + 12 29 1 0 + 12 8 1 0 + 16 11 1 0 + 20 15 1 0 + 24 19 1 0 + 1 31 1 0 + 1 32 1 0 + 1 33 1 0 + 2 34 1 0 + 3 35 1 0 + 3 36 1 0 + 4 37 1 0 + 4 38 1 0 + 8 39 1 0 + 9 40 1 0 + 9 41 1 0 + 10 42 1 0 + 10 43 1 0 + 11 44 1 0 + 13 45 1 0 + 14 46 1 0 + 14 47 1 0 + 15 48 1 0 + 16 49 1 0 + 17 50 1 0 + 18 51 1 0 + 18 52 1 0 + 19 53 1 0 + 21 54 1 0 + 21 55 1 0 + 22 56 1 0 + 22 57 1 0 + 23 58 1 0 + 24 59 1 0 + 24 60 1 0 + 25 61 1 0 + 26 62 1 0 + 26 63 1 0 + 26 64 1 0 + 27 65 1 0 + 28 66 1 0 + 29 67 1 0 + 29 68 1 0 + 29 69 1 0 +M CHG 2 7 -1 30 1 +M END diff --git a/structures_3d/NRHMKIHPTBHXPF-TUJRSCDTSA-M.xyz b/structures_3d/NRHMKIHPTBHXPF-TUJRSCDTSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..eb4774f139673191524b5f3ba2b6002a02a5b7c8 --- /dev/null +++ b/structures_3d/NRHMKIHPTBHXPF-TUJRSCDTSA-M.xyz @@ -0,0 +1,71 @@ +69 + +C -4.082837 -1.268858 -2.008901 +C -4.209805 -0.316110 -0.806486 +C -4.754708 -1.139270 0.382184 +C -5.230370 -0.350129 1.596457 +C -6.120988 -1.126492 2.576706 +O -6.236687 -2.367229 2.378351 +O -6.639583 -0.409111 3.481563 +C -2.931521 0.562815 -0.669672 +C -3.100078 1.835469 0.201966 +C -1.691049 2.246941 0.657113 +C -0.762849 1.366389 -0.168890 +C -1.514267 0.003478 -0.276830 +C -0.827127 -0.832217 -1.405363 +C 0.665607 -0.489593 -1.638087 +C 1.353886 -0.058579 -0.329370 +C 0.752494 1.298400 0.140409 +C 1.233443 1.638042 1.559337 +C 2.767533 1.620023 1.639248 +C 3.388869 0.323228 1.103135 +C 2.920265 -0.046240 -0.338064 +C 3.463493 -1.470919 -0.683021 +C 4.690066 -1.910947 0.124388 +C 5.627625 -0.760295 0.462441 +C 4.922222 0.354325 1.241998 +O 6.726693 -1.234760 1.236532 +C 3.455255 0.950912 -1.394855 +O 0.815802 2.944234 1.950914 +O -0.895500 -2.228090 -1.118650 +C -1.563000 -0.737347 1.078499 +Na 0.000000 0.000000 0.000000 +H -3.397760 -2.093001 -1.797215 +H -3.733965 -0.741639 -2.902549 +H -5.055703 -1.708334 -2.256857 +H -5.014118 0.384484 -1.076867 +H -4.040352 -1.906610 0.690931 +H -5.619576 -1.704842 0.006371 +H -4.373311 0.000687 2.177916 +H -5.801954 0.525021 1.264573 +H -2.802230 0.970254 -1.687808 +H -3.558649 2.634529 -0.392716 +H -3.733481 1.695059 1.075786 +H -1.512601 3.312582 0.481985 +H -1.585829 2.058690 1.730523 +H -0.794475 1.808825 -1.181513 +H -1.347326 -0.677854 -2.356950 +H 0.733743 0.326284 -2.368762 +H 1.172028 -1.353521 -2.081453 +H 1.097294 -0.822200 0.413863 +H 1.167174 2.092247 -0.497307 +H 0.818207 0.928816 2.282813 +H 3.066370 1.771357 2.684982 +H 3.173706 2.487511 1.102483 +H 3.032834 -0.475922 1.772142 +H 2.688756 -2.230637 -0.517231 +H 3.704029 -1.527844 -1.752498 +H 4.363290 -2.393911 1.055086 +H 5.229854 -2.693385 -0.423114 +H 6.051514 -0.352596 -0.461322 +H 5.182496 0.300154 2.307306 +H 5.316879 1.319298 0.898454 +H 7.104953 -2.001554 0.773065 +H 3.197784 1.987877 -1.165068 +H 3.055753 0.725460 -2.389498 +H 4.544185 0.913427 -1.484188 +H 1.050193 3.563850 1.240665 +H -0.874235 -2.706965 -1.963378 +H -2.004026 -1.731529 0.981954 +H -0.577314 -0.885554 1.520580 +H -2.147021 -0.196588 1.827422 diff --git a/structures_3d/NRHMKIHPTBHXPF-UHFFFAOYSA-M.pdb b/structures_3d/NRHMKIHPTBHXPF-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8de52b31961b6e75116f7765d5187f8aac70a1ca --- /dev/null +++ b/structures_3d/NRHMKIHPTBHXPF-UHFFFAOYSA-M.pdb @@ -0,0 +1,99 @@ +HETATM 1 NA1 UNL 1 7.877 2.995 -0.170 1.00 0.00 NA +HETATM 2 O1 UNL 1 7.318 1.059 0.109 1.00 0.00 O +HETATM 3 C1 UNL 1 6.470 0.370 -0.749 1.00 0.00 C +HETATM 4 O2 UNL 1 6.033 0.993 -1.747 1.00 0.00 O +HETATM 5 C2 UNL 1 6.109 -1.062 -0.466 1.00 0.00 C +HETATM 6 C3 UNL 1 4.835 -1.164 0.328 1.00 0.00 C +HETATM 7 C4 UNL 1 3.699 -0.533 -0.458 1.00 0.00 C +HETATM 8 C5 UNL 1 2.411 -0.585 0.299 1.00 0.00 C +HETATM 9 C6 UNL 1 2.626 0.124 1.690 1.00 0.00 C +HETATM 10 C7 UNL 1 1.210 0.366 2.201 1.00 0.00 C +HETATM 11 C8 UNL 1 0.373 -0.049 1.074 1.00 0.00 C +HETATM 12 C9 UNL 1 1.296 0.286 -0.138 1.00 0.00 C +HETATM 13 C10 UNL 1 1.693 1.757 -0.048 1.00 0.00 C +HETATM 14 C11 UNL 1 0.491 0.044 -1.322 1.00 0.00 C +HETATM 15 O3 UNL 1 1.071 -0.194 -2.538 1.00 0.00 O +HETATM 16 C12 UNL 1 -0.646 -0.947 -1.124 1.00 0.00 C +HETATM 17 C13 UNL 1 -1.643 -0.412 -0.120 1.00 0.00 C +HETATM 18 C14 UNL 1 -0.928 0.586 0.820 1.00 0.00 C +HETATM 19 C15 UNL 1 -1.803 0.682 2.049 1.00 0.00 C +HETATM 20 O4 UNL 1 -1.638 -0.555 2.717 1.00 0.00 O +HETATM 21 C16 UNL 1 -3.228 0.891 1.712 1.00 0.00 C +HETATM 22 C17 UNL 1 -3.548 1.122 0.293 1.00 0.00 C +HETATM 23 C18 UNL 1 -2.844 0.227 -0.686 1.00 0.00 C +HETATM 24 C19 UNL 1 -2.609 1.044 -1.938 1.00 0.00 C +HETATM 25 C20 UNL 1 -3.773 -0.910 -1.149 1.00 0.00 C +HETATM 26 C21 UNL 1 -4.591 -1.444 0.002 1.00 0.00 C +HETATM 27 C22 UNL 1 -5.561 -0.370 0.388 1.00 0.00 C +HETATM 28 C23 UNL 1 -5.042 1.014 0.080 1.00 0.00 C +HETATM 29 O5 UNL 1 -6.055 -0.485 1.682 1.00 0.00 O +HETATM 30 C24 UNL 1 3.518 -1.488 -1.654 1.00 0.00 C +HETATM 31 H1 UNL 1 6.946 -1.499 0.138 1.00 0.00 H +HETATM 32 H2 UNL 1 6.114 -1.550 -1.438 1.00 0.00 H +HETATM 33 H3 UNL 1 5.026 -0.609 1.276 1.00 0.00 H +HETATM 34 H4 UNL 1 4.636 -2.204 0.606 1.00 0.00 H +HETATM 35 H5 UNL 1 3.995 0.426 -0.830 1.00 0.00 H +HETATM 36 H6 UNL 1 2.059 -1.585 0.553 1.00 0.00 H +HETATM 37 H7 UNL 1 3.215 -0.535 2.337 1.00 0.00 H +HETATM 38 H8 UNL 1 3.102 1.090 1.562 1.00 0.00 H +HETATM 39 H9 UNL 1 1.052 -0.379 3.035 1.00 0.00 H +HETATM 40 H10 UNL 1 1.053 1.348 2.645 1.00 0.00 H +HETATM 41 H11 UNL 1 0.329 -1.168 1.043 1.00 0.00 H +HETATM 42 H12 UNL 1 2.761 1.934 -0.256 1.00 0.00 H +HETATM 43 H13 UNL 1 1.423 2.245 0.879 1.00 0.00 H +HETATM 44 H14 UNL 1 1.152 2.332 -0.855 1.00 0.00 H +HETATM 45 H15 UNL 1 -0.083 1.039 -1.513 1.00 0.00 H +HETATM 46 H16 UNL 1 0.492 -0.769 -3.096 1.00 0.00 H +HETATM 47 H17 UNL 1 -1.087 -1.136 -2.113 1.00 0.00 H +HETATM 48 H18 UNL 1 -0.190 -1.891 -0.774 1.00 0.00 H +HETATM 49 H19 UNL 1 -1.942 -1.262 0.527 1.00 0.00 H +HETATM 50 H20 UNL 1 -0.813 1.566 0.315 1.00 0.00 H +HETATM 51 H21 UNL 1 -1.378 1.427 2.764 1.00 0.00 H +HETATM 52 H22 UNL 1 -2.475 -1.101 2.583 1.00 0.00 H +HETATM 53 H23 UNL 1 -3.852 0.092 2.203 1.00 0.00 H +HETATM 54 H24 UNL 1 -3.552 1.820 2.271 1.00 0.00 H +HETATM 55 H25 UNL 1 -3.299 2.195 0.062 1.00 0.00 H +HETATM 56 H26 UNL 1 -3.640 1.199 -2.391 1.00 0.00 H +HETATM 57 H27 UNL 1 -2.065 0.498 -2.728 1.00 0.00 H +HETATM 58 H28 UNL 1 -2.220 2.062 -1.727 1.00 0.00 H +HETATM 59 H29 UNL 1 -4.429 -0.596 -1.970 1.00 0.00 H +HETATM 60 H30 UNL 1 -3.142 -1.748 -1.490 1.00 0.00 H +HETATM 61 H31 UNL 1 -5.148 -2.324 -0.424 1.00 0.00 H +HETATM 62 H32 UNL 1 -3.979 -1.851 0.803 1.00 0.00 H +HETATM 63 H33 UNL 1 -6.464 -0.497 -0.281 1.00 0.00 H +HETATM 64 H34 UNL 1 -5.590 1.722 0.740 1.00 0.00 H +HETATM 65 H35 UNL 1 -5.261 1.283 -0.961 1.00 0.00 H +HETATM 66 H36 UNL 1 -6.370 0.438 1.932 1.00 0.00 H +HETATM 67 H37 UNL 1 2.587 -2.082 -1.575 1.00 0.00 H +HETATM 68 H38 UNL 1 4.313 -2.293 -1.653 1.00 0.00 H +HETATM 69 H39 UNL 1 3.600 -0.999 -2.616 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 31 32 +CONECT 6 7 33 34 +CONECT 7 8 30 35 +CONECT 8 9 12 36 +CONECT 9 10 37 38 +CONECT 10 11 39 40 +CONECT 11 12 18 41 +CONECT 12 13 14 +CONECT 13 42 43 44 +CONECT 14 15 16 45 +CONECT 15 46 +CONECT 16 17 47 48 +CONECT 17 18 23 49 +CONECT 18 19 50 +CONECT 19 20 21 51 +CONECT 20 52 +CONECT 21 22 53 54 +CONECT 22 23 28 55 +CONECT 23 24 25 +CONECT 24 56 57 58 +CONECT 25 26 59 60 +CONECT 26 27 61 62 +CONECT 27 28 29 63 +CONECT 28 64 65 +CONECT 29 66 +CONECT 30 67 68 69 +END diff --git a/structures_3d/NRHMKIHPTBHXPF-UHFFFAOYSA-M.sdf b/structures_3d/NRHMKIHPTBHXPF-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b966a0d5a453927516b8a143ba40a55ea7c7e1c3 --- /dev/null +++ b/structures_3d/NRHMKIHPTBHXPF-UHFFFAOYSA-M.sdf @@ -0,0 +1,146 @@ + + RDKit 3D + + 69 72 0 0 0 0 0 0 0 0999 V2000 + 7.8766 2.9946 -0.1698 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3182 1.0585 0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4697 0.3701 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0332 0.9932 -1.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1087 -1.0620 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8353 -1.1636 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6990 -0.5326 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4115 -0.5846 0.2992 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6260 0.1241 1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2097 0.3659 2.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3728 -0.0487 1.0741 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2964 0.2855 -0.1379 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6934 1.7565 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4913 0.0441 -1.3219 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0708 -0.1935 -2.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6459 -0.9468 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6428 -0.4118 -0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9276 0.5859 0.8205 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8032 0.6819 2.0491 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6384 -0.5546 2.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2282 0.8912 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5482 1.1216 0.2934 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8444 0.2268 -0.6861 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6089 1.0444 -1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7728 -0.9104 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5908 -1.4437 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5613 -0.3700 0.3875 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.0420 1.0143 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0547 -0.4853 1.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5179 -1.4884 -1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9460 -1.4990 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1143 -1.5497 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0263 -0.6085 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6363 -2.2042 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9946 0.4260 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0592 -1.5850 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2146 -0.5350 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1022 1.0898 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0525 -0.3793 3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0534 1.3476 2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3288 -1.1681 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7605 1.9340 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4226 2.2453 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1518 2.3316 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0834 1.0392 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4924 -0.7692 -3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0867 -1.1361 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1898 -1.8910 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9417 -1.2620 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8132 1.5665 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3779 1.4273 2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4748 -1.1008 2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8524 0.0921 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5521 1.8205 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2991 2.1946 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6398 1.1991 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0646 0.4975 -2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2198 2.0622 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4292 -0.5956 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1416 -1.7482 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1481 -2.3244 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9788 -1.8511 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4638 -0.4975 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5901 1.7223 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2610 1.2827 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3698 0.4376 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5873 -2.0821 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3134 -2.2931 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5998 -0.9989 -2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 1 + 12 14 1 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 6 + 23 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 27 29 1 0 + 7 30 1 0 + 12 8 1 0 + 23 17 1 0 + 18 11 1 0 + 28 22 1 0 + 5 31 1 0 + 5 32 1 0 + 6 33 1 0 + 6 34 1 0 + 7 35 1 0 + 8 36 1 1 + 9 37 1 0 + 9 38 1 0 + 10 39 1 0 + 10 40 1 0 + 11 41 1 1 + 13 42 1 0 + 13 43 1 0 + 13 44 1 0 + 14 45 1 6 + 15 46 1 0 + 16 47 1 0 + 16 48 1 0 + 17 49 1 1 + 18 50 1 6 + 19 51 1 1 + 20 52 1 0 + 21 53 1 0 + 21 54 1 0 + 22 55 1 6 + 24 56 1 0 + 24 57 1 0 + 24 58 1 0 + 25 59 1 0 + 25 60 1 0 + 26 61 1 0 + 26 62 1 0 + 27 63 1 6 + 28 64 1 0 + 28 65 1 0 + 29 66 1 0 + 30 67 1 0 + 30 68 1 0 + 30 69 1 0 +M END diff --git a/structures_3d/NRHMKIHPTBHXPF-UHFFFAOYSA-M.xyz b/structures_3d/NRHMKIHPTBHXPF-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fe72eb1e8b97ff3eab7daf699e3e7149491deba9 --- /dev/null +++ b/structures_3d/NRHMKIHPTBHXPF-UHFFFAOYSA-M.xyz @@ -0,0 +1,71 @@ +69 + +Na 7.876610 2.994578 -0.169843 +O 7.318224 1.058510 0.109195 +C 6.469730 0.370111 -0.748971 +O 6.033216 0.993172 -1.746615 +C 6.108699 -1.061961 -0.466009 +C 4.835281 -1.163621 0.328339 +C 3.699027 -0.532613 -0.457828 +C 2.411459 -0.584631 0.299159 +C 2.625953 0.124064 1.689807 +C 1.209713 0.365898 2.200652 +C 0.372796 -0.048718 1.074109 +C 1.296433 0.285523 -0.137857 +C 1.693444 1.756547 -0.047689 +C 0.491295 0.044132 -1.321927 +O 1.070849 -0.193532 -2.538214 +C -0.645874 -0.946786 -1.124217 +C -1.642769 -0.411832 -0.119531 +C -0.927633 0.585920 0.820485 +C -1.803211 0.681875 2.049131 +O -1.638442 -0.554561 2.717087 +C -3.228168 0.891169 1.712008 +C -3.548164 1.121618 0.293362 +C -2.844362 0.226796 -0.686093 +C -2.608943 1.044438 -1.938427 +C -3.772775 -0.910447 -1.148996 +C -4.590763 -1.443714 0.001937 +C -5.561306 -0.370018 0.387511 +C -5.042012 1.014342 0.080285 +O -6.054659 -0.485337 1.682193 +C 3.517904 -1.488450 -1.654313 +H 6.946005 -1.499016 0.138256 +H 6.114309 -1.549692 -1.437678 +H 5.026290 -0.608502 1.276434 +H 4.636327 -2.204151 0.606292 +H 3.994571 0.425963 -0.829984 +H 2.059150 -1.584963 0.552894 +H 3.214611 -0.534998 2.337379 +H 3.102180 1.089816 1.562227 +H 1.052500 -0.379251 3.034640 +H 1.053372 1.347587 2.645227 +H 0.328768 -1.168127 1.043191 +H 2.760521 1.933990 -0.255982 +H 1.422647 2.245348 0.879452 +H 1.151755 2.331586 -0.855286 +H -0.083376 1.039172 -1.513017 +H 0.492423 -0.769158 -3.095505 +H -1.086654 -1.136053 -2.113033 +H -0.189833 -1.890961 -0.774370 +H -1.941664 -1.262043 0.526674 +H -0.813152 1.566496 0.315462 +H -1.377874 1.427306 2.764119 +H -2.474762 -1.100815 2.582993 +H -3.852364 0.092109 2.202559 +H -3.552139 1.820496 2.270606 +H -3.299067 2.194635 0.062183 +H -3.639769 1.199124 -2.390938 +H -2.064577 0.497550 -2.728203 +H -2.219812 2.062242 -1.727314 +H -4.429182 -0.595595 -1.969535 +H -3.141583 -1.748166 -1.490007 +H -5.148100 -2.324417 -0.424107 +H -3.978811 -1.851065 0.803243 +H -6.463818 -0.497488 -0.281033 +H -5.590058 1.722272 0.740189 +H -5.261029 1.282687 -0.961275 +H -6.369777 0.437613 1.931755 +H 2.587261 -2.082051 -1.574622 +H 4.313367 -2.293074 -1.652558 +H 3.599793 -0.998880 -2.615503 diff --git a/structures_3d/NRLGUYRQQUBZPE-RBSFLKMASA-N.pdb b/structures_3d/NRLGUYRQQUBZPE-RBSFLKMASA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b9c476003c7c037eaf9d25a6c26a06d33900f010 --- /dev/null +++ b/structures_3d/NRLGUYRQQUBZPE-RBSFLKMASA-N.pdb @@ -0,0 +1,116 @@ +HETATM 1 C1 UNL 1 5.441 -3.229 -0.829 1.00 0.00 C +HETATM 2 C2 UNL 1 4.551 -2.864 0.360 1.00 0.00 C +HETATM 3 C3 UNL 1 3.078 -3.275 0.284 1.00 0.00 C +HETATM 4 N1 UNL 1 2.642 -3.708 -0.959 1.00 0.00 N +HETATM 5 C4 UNL 1 1.312 -3.988 -1.311 1.00 0.00 C +HETATM 6 C5 UNL 1 1.095 -4.454 -2.606 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.204 -4.716 -3.024 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.252 -4.491 -2.142 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.964 -4.008 -0.868 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.053 -3.761 0.064 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.147 -2.843 1.092 1.00 0.00 C +HETATM 12 I1 UNL 1 -0.801 -1.360 1.669 1.00 0.00 I +HETATM 13 N2 UNL 1 -3.398 -3.056 1.614 1.00 0.00 N +HETATM 14 C11 UNL 1 -4.095 -2.311 2.653 1.00 0.00 C +HETATM 15 C12 UNL 1 -5.254 -3.072 3.298 1.00 0.00 C +HETATM 16 C13 UNL 1 -4.589 -0.980 2.105 1.00 0.00 C +HETATM 17 N3 UNL 1 -5.140 -1.031 0.839 1.00 0.00 N +HETATM 18 C14 UNL 1 -5.007 0.005 -0.095 1.00 0.00 C +HETATM 19 C15 UNL 1 -5.705 -0.115 -1.290 1.00 0.00 C +HETATM 20 C16 UNL 1 -5.502 0.836 -2.283 1.00 0.00 C +HETATM 21 C17 UNL 1 -4.579 1.854 -2.067 1.00 0.00 C +HETATM 22 C18 UNL 1 -3.899 1.900 -0.853 1.00 0.00 C +HETATM 23 C19 UNL 1 -2.826 2.866 -0.662 1.00 0.00 C +HETATM 24 C20 UNL 1 -2.277 3.371 0.502 1.00 0.00 C +HETATM 25 I2 UNL 1 -2.859 3.081 2.477 1.00 0.00 I +HETATM 26 N4 UNL 1 -1.228 4.139 0.066 1.00 0.00 N +HETATM 27 C21 UNL 1 -0.225 4.862 0.836 1.00 0.00 C +HETATM 28 C22 UNL 1 -0.086 6.313 0.371 1.00 0.00 C +HETATM 29 C23 UNL 1 1.055 4.017 0.901 1.00 0.00 C +HETATM 30 O1 UNL 1 0.991 2.885 1.381 1.00 0.00 O +HETATM 31 N5 UNL 1 -1.198 4.206 -1.281 1.00 0.00 N +HETATM 32 N6 UNL 1 -2.165 3.425 -1.737 1.00 0.00 N +HETATM 33 N7 UNL 1 -4.124 0.996 0.129 1.00 0.00 N +HETATM 34 O2 UNL 1 -4.565 0.023 2.816 1.00 0.00 O +HETATM 35 N8 UNL 1 -4.072 -3.983 0.897 1.00 0.00 N +HETATM 36 N9 UNL 1 -3.252 -4.436 -0.036 1.00 0.00 N +HETATM 37 N10 UNL 1 0.303 -3.777 -0.451 1.00 0.00 N +HETATM 38 O3 UNL 1 2.387 -3.221 1.299 1.00 0.00 O +HETATM 39 N11 UNL 1 4.733 -1.460 0.725 1.00 0.00 N +HETATM 40 N12 UNL 1 5.765 -1.170 1.554 1.00 0.00 N +HETATM 41 N13 UNL 1 5.889 0.146 1.607 1.00 0.00 N +HETATM 42 C24 UNL 1 4.929 0.701 0.799 1.00 0.00 C +HETATM 43 C25 UNL 1 4.833 2.132 0.586 1.00 0.00 C +HETATM 44 C26 UNL 1 5.980 2.878 0.346 1.00 0.00 C +HETATM 45 C27 UNL 1 5.845 4.238 0.100 1.00 0.00 C +HETATM 46 C28 UNL 1 4.574 4.809 0.120 1.00 0.00 C +HETATM 47 C29 UNL 1 3.475 4.004 0.408 1.00 0.00 C +HETATM 48 N14 UNL 1 2.215 4.623 0.452 1.00 0.00 N +HETATM 49 N15 UNL 1 3.599 2.686 0.627 1.00 0.00 N +HETATM 50 C30 UNL 1 4.205 -0.309 0.191 1.00 0.00 C +HETATM 51 I3 UNL 1 2.744 -0.095 -1.279 1.00 0.00 I +HETATM 52 H1 UNL 1 5.370 -4.297 -1.062 1.00 0.00 H +HETATM 53 H2 UNL 1 6.493 -3.009 -0.612 1.00 0.00 H +HETATM 54 H3 UNL 1 5.173 -2.664 -1.729 1.00 0.00 H +HETATM 55 H4 UNL 1 4.938 -3.440 1.215 1.00 0.00 H +HETATM 56 H5 UNL 1 3.307 -3.810 -1.708 1.00 0.00 H +HETATM 57 H6 UNL 1 1.916 -4.619 -3.296 1.00 0.00 H +HETATM 58 H7 UNL 1 -0.401 -5.085 -4.027 1.00 0.00 H +HETATM 59 H8 UNL 1 -2.276 -4.683 -2.449 1.00 0.00 H +HETATM 60 H9 UNL 1 -3.349 -2.106 3.430 1.00 0.00 H +HETATM 61 H10 UNL 1 -5.686 -2.488 4.119 1.00 0.00 H +HETATM 62 H11 UNL 1 -4.917 -4.031 3.704 1.00 0.00 H +HETATM 63 H12 UNL 1 -6.063 -3.270 2.585 1.00 0.00 H +HETATM 64 H13 UNL 1 -5.471 -1.920 0.483 1.00 0.00 H +HETATM 65 H14 UNL 1 -6.399 -0.931 -1.458 1.00 0.00 H +HETATM 66 H15 UNL 1 -6.037 0.772 -3.226 1.00 0.00 H +HETATM 67 H16 UNL 1 -4.377 2.582 -2.848 1.00 0.00 H +HETATM 68 H17 UNL 1 -0.582 4.921 1.869 1.00 0.00 H +HETATM 69 H18 UNL 1 0.307 6.384 -0.650 1.00 0.00 H +HETATM 70 H19 UNL 1 -1.058 6.819 0.386 1.00 0.00 H +HETATM 71 H20 UNL 1 0.589 6.870 1.029 1.00 0.00 H +HETATM 72 H21 UNL 1 6.959 2.407 0.337 1.00 0.00 H +HETATM 73 H22 UNL 1 6.720 4.848 -0.102 1.00 0.00 H +HETATM 74 H23 UNL 1 4.465 5.871 -0.067 1.00 0.00 H +HETATM 75 H24 UNL 1 2.198 5.592 0.179 1.00 0.00 H +CONECT 1 2 52 53 54 +CONECT 2 3 39 55 +CONECT 3 4 38 38 +CONECT 4 5 56 +CONECT 5 6 6 37 +CONECT 6 7 57 +CONECT 7 8 8 58 +CONECT 8 9 59 +CONECT 9 10 37 37 +CONECT 10 11 11 36 +CONECT 11 12 13 +CONECT 13 14 35 +CONECT 14 15 16 60 +CONECT 15 61 62 63 +CONECT 16 17 34 34 +CONECT 17 18 64 +CONECT 18 19 19 33 +CONECT 19 20 65 +CONECT 20 21 21 66 +CONECT 21 22 67 +CONECT 22 23 33 33 +CONECT 23 24 24 32 +CONECT 24 25 26 +CONECT 26 27 31 +CONECT 27 28 29 68 +CONECT 28 69 70 71 +CONECT 29 30 30 48 +CONECT 31 32 32 +CONECT 35 36 36 +CONECT 39 40 50 +CONECT 40 41 41 +CONECT 41 42 +CONECT 42 43 50 50 +CONECT 43 44 49 49 +CONECT 44 45 45 72 +CONECT 45 46 73 +CONECT 46 47 47 74 +CONECT 47 48 49 +CONECT 48 75 +CONECT 50 51 +END diff --git a/structures_3d/NRLGUYRQQUBZPE-RBSFLKMASA-N.sdf b/structures_3d/NRLGUYRQQUBZPE-RBSFLKMASA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ec10696687110b78d1d8bb8c96fb3e5e5b6c6118 --- /dev/null +++ b/structures_3d/NRLGUYRQQUBZPE-RBSFLKMASA-N.sdf @@ -0,0 +1,161 @@ + + RDKit 3D + + 75 81 0 0 0 0 0 0 0 0999 V2000 + 5.4411 -3.2290 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5508 -2.8637 0.3598 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0778 -3.2752 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6424 -3.7076 -0.9586 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3122 -3.9884 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0952 -4.4543 -2.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2044 -4.7161 -3.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2519 -4.4909 -2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9639 -4.0084 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0526 -3.7613 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1467 -2.8426 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8011 -1.3599 1.6693 I 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3980 -3.0563 1.6143 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0952 -2.3110 2.6530 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.2541 -3.0719 3.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5887 -0.9796 2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1396 -1.0310 0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0067 0.0048 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7049 -0.1153 -1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5020 0.8365 -2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5788 1.8539 -2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8993 1.8999 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8258 2.8664 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2772 3.3708 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8595 3.0814 2.4766 I 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2277 4.1390 0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2246 4.8620 0.8357 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0857 6.3127 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0548 4.0172 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9909 2.8850 1.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1984 4.2062 -1.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1646 3.4255 -1.7372 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1242 0.9958 0.1293 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5652 0.0234 2.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0715 -3.9827 0.8971 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2521 -4.4358 -0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3035 -3.7766 -0.4515 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3875 -3.2214 1.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7328 -1.4598 0.7247 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7649 -1.1701 1.5545 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8891 0.1463 1.6073 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9291 0.7012 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8327 2.1325 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9802 2.8776 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8446 4.2382 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5739 4.8086 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4755 4.0039 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2152 4.6235 0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5993 2.6862 0.6271 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2054 -0.3092 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7437 -0.0946 -1.2787 I 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3701 -4.2969 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4928 -3.0093 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1734 -2.6637 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9378 -3.4397 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3069 -3.8096 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9158 -4.6188 -3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4007 -5.0851 -4.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2758 -4.6825 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3492 -2.1058 3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6856 -2.4884 4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9166 -4.0314 3.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0629 -3.2703 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4708 -1.9196 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3990 -0.9315 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0365 0.7723 -3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3773 2.5821 -2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5817 4.9206 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3065 6.3838 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0576 6.8194 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5895 6.8700 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9588 2.4072 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7202 4.8483 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4653 5.8712 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1983 5.5920 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 24 26 1 0 + 26 27 1 0 + 27 28 1 0 + 27 29 1 0 + 29 30 2 0 + 26 31 1 0 + 31 32 2 0 + 22 33 2 0 + 16 34 2 0 + 13 35 1 0 + 35 36 2 0 + 9 37 2 0 + 3 38 2 0 + 2 39 1 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 2 0 + 45 46 1 0 + 46 47 2 0 + 47 48 1 0 + 47 49 1 0 + 42 50 2 0 + 50 51 1 0 + 37 5 1 0 + 36 10 1 0 + 33 18 1 0 + 32 23 1 0 + 48 29 1 0 + 50 39 1 0 + 49 43 2 0 + 1 52 1 0 + 1 53 1 0 + 1 54 1 0 + 2 55 1 1 + 4 56 1 0 + 6 57 1 0 + 7 58 1 0 + 8 59 1 0 + 14 60 1 1 + 15 61 1 0 + 15 62 1 0 + 15 63 1 0 + 17 64 1 0 + 19 65 1 0 + 20 66 1 0 + 21 67 1 0 + 27 68 1 1 + 28 69 1 0 + 28 70 1 0 + 28 71 1 0 + 44 72 1 0 + 45 73 1 0 + 46 74 1 0 + 48 75 1 0 +M END diff --git a/structures_3d/NRLGUYRQQUBZPE-RBSFLKMASA-N.xyz b/structures_3d/NRLGUYRQQUBZPE-RBSFLKMASA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d0111b2bf680f43aedd0637d1248e97306c054a5 --- /dev/null +++ b/structures_3d/NRLGUYRQQUBZPE-RBSFLKMASA-N.xyz @@ -0,0 +1,77 @@ +75 + +C 5.441115 -3.228962 -0.829452 +C 4.550796 -2.863725 0.359821 +C 3.077771 -3.275236 0.283645 +N 2.642379 -3.707608 -0.958600 +C 1.312208 -3.988418 -1.311163 +C 1.095216 -4.454262 -2.606186 +C -0.204444 -4.716081 -3.024225 +C -1.251913 -4.490905 -2.142087 +C -0.963856 -4.008448 -0.868277 +C -2.052605 -3.761285 0.063890 +C -2.146737 -2.842577 1.091673 +I -0.801076 -1.359870 1.669297 +N -3.397970 -3.056300 1.614331 +C -4.095188 -2.311016 2.653008 +C -5.254053 -3.071891 3.297663 +C -4.588687 -0.979562 2.105454 +N -5.139569 -1.031035 0.839368 +C -5.006667 0.004769 -0.094909 +C -5.704875 -0.115343 -1.289689 +C -5.502044 0.836474 -2.282913 +C -4.578845 1.853876 -2.067464 +C -3.899258 1.899896 -0.853203 +C -2.825760 2.866425 -0.661968 +C -2.277155 3.370819 0.501968 +I -2.859470 3.081357 2.476564 +N -1.227662 4.138965 0.066238 +C -0.224622 4.861993 0.835673 +C -0.085747 6.312694 0.370791 +C 1.054818 4.017169 0.901366 +O 0.990878 2.885018 1.380976 +N -1.198404 4.206159 -1.281423 +N -2.164568 3.425498 -1.737165 +N -4.124164 0.995750 0.129322 +O -4.565176 0.023403 2.816375 +N -4.071520 -3.982672 0.897059 +N -3.252149 -4.435832 -0.036427 +N 0.303490 -3.776604 -0.451479 +O 2.387470 -3.221415 1.299261 +N 4.732767 -1.459772 0.724717 +N 5.764856 -1.170057 1.554485 +N 5.889143 0.146316 1.607289 +C 4.929067 0.701188 0.798923 +C 4.832668 2.132479 0.585934 +C 5.980203 2.877580 0.346237 +C 5.844597 4.238171 0.100457 +C 4.573916 4.808598 0.119775 +C 3.475468 4.003917 0.408120 +N 2.215224 4.623458 0.452466 +N 3.599341 2.686190 0.627116 +C 4.205431 -0.309211 0.191210 +I 2.743685 -0.094595 -1.278728 +H 5.370095 -4.296892 -1.062243 +H 6.492790 -3.009277 -0.612438 +H 5.173387 -2.663695 -1.728759 +H 4.937804 -3.439715 1.214506 +H 3.306939 -3.809567 -1.707696 +H 1.915769 -4.618792 -3.295901 +H -0.400696 -5.085131 -4.026717 +H -2.275760 -4.682534 -2.449166 +H -3.349212 -2.105788 3.429843 +H -5.685617 -2.488359 4.118680 +H -4.916641 -4.031366 3.704384 +H -6.062883 -3.270289 2.585141 +H -5.470772 -1.919554 0.482687 +H -6.398950 -0.931454 -1.458204 +H -6.036528 0.772314 -3.226440 +H -4.377313 2.582104 -2.847687 +H -0.581689 4.920553 1.869188 +H 0.306510 6.383794 -0.649744 +H -1.057555 6.819428 0.385976 +H 0.589487 6.869957 1.029419 +H 6.958758 2.407223 0.337274 +H 6.720204 4.848330 -0.101846 +H 4.465279 5.871235 -0.066867 +H 2.198270 5.591996 0.178991 diff --git a/structures_3d/NRPFNQUDKRYCNX-UHFFFAOYSA-M.pdb b/structures_3d/NRPFNQUDKRYCNX-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0fcaecf47b303a6b3a37a25d5229e28c81a62741 --- /dev/null +++ b/structures_3d/NRPFNQUDKRYCNX-UHFFFAOYSA-M.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 3.669 0.358 -0.796 1.00 0.00 C +HETATM 2 O1 UNL 1 2.882 -0.650 -0.176 1.00 0.00 O +HETATM 3 C2 UNL 1 1.545 -0.381 -0.044 1.00 0.00 C +HETATM 4 C3 UNL 1 0.781 -1.436 0.460 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.598 -1.295 0.642 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.232 -0.088 0.331 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.463 0.965 -0.177 1.00 0.00 C +HETATM 8 C7 UNL 1 0.916 0.822 -0.363 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.717 0.082 0.538 1.00 0.00 C +HETATM 10 C9 UNL 1 -3.491 0.146 -0.780 1.00 0.00 C +HETATM 11 O2 UNL 1 -3.593 1.300 -1.292 1.00 0.00 O +HETATM 12 O3 UNL 1 -3.978 -0.952 -1.178 1.00 0.00 O1- +HETATM 13 H1 UNL 1 3.316 0.571 -1.810 1.00 0.00 H +HETATM 14 H2 UNL 1 3.698 1.266 -0.186 1.00 0.00 H +HETATM 15 H3 UNL 1 4.693 -0.020 -0.874 1.00 0.00 H +HETATM 16 H4 UNL 1 1.257 -2.382 0.702 1.00 0.00 H +HETATM 17 H5 UNL 1 -1.180 -2.133 1.015 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.952 1.900 -0.448 1.00 0.00 H +HETATM 19 H7 UNL 1 1.458 1.670 -0.765 1.00 0.00 H +HETATM 20 H8 UNL 1 -2.897 0.997 1.115 1.00 0.00 H +HETATM 21 H9 UNL 1 -3.114 -0.739 1.149 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 +CONECT 3 4 8 8 +CONECT 4 5 5 16 +CONECT 5 6 17 +CONECT 6 7 7 9 +CONECT 7 8 18 +CONECT 8 19 +CONECT 9 10 20 21 +CONECT 10 11 11 12 +END diff --git a/structures_3d/NRPFNQUDKRYCNX-UHFFFAOYSA-M.sdf b/structures_3d/NRPFNQUDKRYCNX-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4e97ba1de7ee61695c97c21658143b2be7ad79d4 --- /dev/null +++ b/structures_3d/NRPFNQUDKRYCNX-UHFFFAOYSA-M.sdf @@ -0,0 +1,48 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 3.6693 0.3576 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8818 -0.6504 -0.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5452 -0.3815 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7808 -1.4364 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5977 -1.2950 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2323 -0.0884 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4628 0.9653 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9162 0.8222 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7172 0.0816 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4905 0.1461 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5930 1.3000 -1.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9779 -0.9518 -1.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3161 0.5715 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6977 1.2663 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6933 -0.0203 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2569 -2.3818 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1804 -2.1334 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9524 1.9004 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4583 1.6695 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8974 0.9972 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1140 -0.7387 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 8 3 2 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 4 16 1 0 + 5 17 1 0 + 7 18 1 0 + 8 19 1 0 + 9 20 1 0 + 9 21 1 0 +M CHG 1 12 -1 +M END diff --git a/structures_3d/NRPFNQUDKRYCNX-UHFFFAOYSA-M.xyz b/structures_3d/NRPFNQUDKRYCNX-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..af21af81f4b46dd8c9fa4ed3064d1deb83fdad55 --- /dev/null +++ b/structures_3d/NRPFNQUDKRYCNX-UHFFFAOYSA-M.xyz @@ -0,0 +1,23 @@ +21 + +C 3.669261 0.357564 -0.795808 +O 2.881819 -0.650410 -0.176424 +C 1.545243 -0.381490 -0.044081 +C 0.780819 -1.436353 0.459757 +C -0.597720 -1.295028 0.641948 +C -1.232283 -0.088365 0.330757 +C -0.462792 0.965319 -0.176742 +C 0.916242 0.822156 -0.363108 +C -2.717234 0.081632 0.537786 +C -3.490542 0.146094 -0.779955 +O -3.593030 1.299980 -1.292381 +O -3.977925 -0.951786 -1.177981 +H 3.316149 0.571491 -1.810222 +H 3.697699 1.266300 -0.185533 +H 4.693302 -0.020319 -0.874417 +H 1.256895 -2.381798 0.701763 +H -1.180449 -2.133434 1.015203 +H -0.952384 1.900366 -0.447560 +H 1.458338 1.669548 -0.765371 +H -2.897403 0.997237 1.115451 +H -3.114005 -0.738703 1.149108 diff --git a/structures_3d/NRZWQKGABZFFKE-UHFFFAOYSA-N.pdb b/structures_3d/NRZWQKGABZFFKE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4ef073888ec33a50a25e9da1c5a2d37642a91ed9 --- /dev/null +++ b/structures_3d/NRZWQKGABZFFKE-UHFFFAOYSA-N.pdb @@ -0,0 +1,18 @@ +HETATM 1 C1 UNL 1 -1.377 -0.521 0.514 1.00 0.00 C +HETATM 2 S1 UNL 1 -0.250 -0.305 -0.884 1.00 0.00 S1+ +HETATM 3 C2 UNL 1 1.221 -0.967 -0.068 1.00 0.00 C +HETATM 4 C3 UNL 1 0.117 1.440 -0.585 1.00 0.00 C +HETATM 5 H1 UNL 1 -2.312 0.001 0.295 1.00 0.00 H +HETATM 6 H2 UNL 1 -0.947 -0.126 1.437 1.00 0.00 H +HETATM 7 H3 UNL 1 -1.584 -1.587 0.637 1.00 0.00 H +HETATM 8 H4 UNL 1 1.363 -0.523 0.920 1.00 0.00 H +HETATM 9 H5 UNL 1 2.094 -0.756 -0.690 1.00 0.00 H +HETATM 10 H6 UNL 1 1.109 -2.050 0.034 1.00 0.00 H +HETATM 11 H7 UNL 1 0.381 1.619 0.460 1.00 0.00 H +HETATM 12 H8 UNL 1 0.949 1.740 -1.227 1.00 0.00 H +HETATM 13 H9 UNL 1 -0.764 2.034 -0.843 1.00 0.00 H +CONECT 1 2 5 6 7 +CONECT 2 3 4 +CONECT 3 8 9 10 +CONECT 4 11 12 13 +END diff --git a/structures_3d/NRZWQKGABZFFKE-UHFFFAOYSA-N.sdf b/structures_3d/NRZWQKGABZFFKE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e0de6e9e19faff7bdc2ba9519d0e5dbf45149892 --- /dev/null +++ b/structures_3d/NRZWQKGABZFFKE-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 12 0 0 0 0 0 0 0 0999 V2000 + -1.3768 -0.5210 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2503 -0.3047 -0.8843 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2207 -0.9674 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1167 1.4404 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3120 0.0008 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9473 -0.1256 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5839 -1.5870 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3634 -0.5228 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0937 -0.7564 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1089 -2.0498 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3813 1.6192 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9492 1.7398 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7637 2.0342 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 1 5 1 0 + 1 6 1 0 + 1 7 1 0 + 3 8 1 0 + 3 9 1 0 + 3 10 1 0 + 4 11 1 0 + 4 12 1 0 + 4 13 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/NRZWQKGABZFFKE-UHFFFAOYSA-N.xyz b/structures_3d/NRZWQKGABZFFKE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f42fe8380dea3ae9c6ed0976e24928967398da85 --- /dev/null +++ b/structures_3d/NRZWQKGABZFFKE-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C -1.376771 -0.520962 0.513549 +S -0.250259 -0.304697 -0.884318 +C 1.220726 -0.967407 -0.067710 +C 0.116687 1.440449 -0.584914 +H -2.311952 0.000849 0.295492 +H -0.947270 -0.125616 1.437304 +H -1.583925 -1.586963 0.636542 +H 1.363388 -0.522765 0.920235 +H 2.093726 -0.756372 -0.690393 +H 1.108899 -2.049793 0.033946 +H 0.381272 1.619213 0.460137 +H 0.949169 1.739833 -1.226586 +H -0.763692 2.034230 -0.843284 diff --git a/structures_3d/NSPMIYGKQJPBQR-UHFFFAOYSA-N.pdb b/structures_3d/NSPMIYGKQJPBQR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a319b632809dcc78e5679a97079f22f544c1b1fc --- /dev/null +++ b/structures_3d/NSPMIYGKQJPBQR-UHFFFAOYSA-N.pdb @@ -0,0 +1,14 @@ +HETATM 1 N1 UNL 1 -0.830 -0.384 0.355 1.00 0.00 N +HETATM 2 N2 UNL 1 0.300 -1.076 0.572 1.00 0.00 N +HETATM 3 C1 UNL 1 1.205 -0.295 -0.024 1.00 0.00 C +HETATM 4 N3 UNL 1 0.706 0.839 -0.597 1.00 0.00 N +HETATM 5 C2 UNL 1 -0.579 0.755 -0.342 1.00 0.00 C +HETATM 6 H1 UNL 1 -1.711 -0.743 0.704 1.00 0.00 H +HETATM 7 H2 UNL 1 2.255 -0.558 -0.041 1.00 0.00 H +HETATM 8 H3 UNL 1 -1.345 1.462 -0.626 1.00 0.00 H +CONECT 1 2 5 6 +CONECT 2 3 3 +CONECT 3 4 7 +CONECT 4 5 5 +CONECT 5 8 +END diff --git a/structures_3d/NSPMIYGKQJPBQR-UHFFFAOYSA-N.sdf b/structures_3d/NSPMIYGKQJPBQR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f2097f45d091fe91d4fdd30124ecda5b2459d415 --- /dev/null +++ b/structures_3d/NSPMIYGKQJPBQR-UHFFFAOYSA-N.sdf @@ -0,0 +1,21 @@ + + RDKit 3D + + 8 8 0 0 0 0 0 0 0 0999 V2000 + -0.8300 -0.3837 0.3548 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2997 -1.0763 0.5721 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2048 -0.2955 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7057 0.8393 -0.5974 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5788 0.7554 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7112 -0.7430 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2549 -0.5584 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3451 1.4622 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 1 1 0 + 1 6 1 0 + 3 7 1 0 + 5 8 1 0 +M END diff --git a/structures_3d/NSPMIYGKQJPBQR-UHFFFAOYSA-N.xyz b/structures_3d/NSPMIYGKQJPBQR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7d45371942aff3358fc30320ad44b7d415a98c77 --- /dev/null +++ b/structures_3d/NSPMIYGKQJPBQR-UHFFFAOYSA-N.xyz @@ -0,0 +1,10 @@ +8 + +N -0.830000 -0.383712 0.354831 +N 0.299741 -1.076325 0.572136 +C 1.204841 -0.295451 -0.023716 +N 0.705674 0.839257 -0.597392 +C -0.578808 0.755449 -0.342243 +H -1.711231 -0.742964 0.703815 +H 2.254891 -0.558412 -0.041233 +H -1.345107 1.462157 -0.626198 diff --git a/structures_3d/NTNWOCRCBQPEKQ-UHFFFAOYSA-N.pdb b/structures_3d/NTNWOCRCBQPEKQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e9f5c3c2ff4034b868b9e6b61ac2b1586617e0c8 --- /dev/null +++ b/structures_3d/NTNWOCRCBQPEKQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 4.237 0.211 1.467 1.00 0.00 C +HETATM 2 N1 UNL 1 3.021 -0.293 0.854 1.00 0.00 N +HETATM 3 C2 UNL 1 2.415 0.428 -0.012 1.00 0.00 C +HETATM 4 N2 UNL 1 2.774 1.649 -0.484 1.00 0.00 N +HETATM 5 N3 UNL 1 1.258 0.054 -0.627 1.00 0.00 N +HETATM 6 C3 UNL 1 0.550 -1.147 -0.202 1.00 0.00 C +HETATM 7 C4 UNL 1 -0.609 -1.459 -1.150 1.00 0.00 C +HETATM 8 C5 UNL 1 -1.733 -0.413 -1.183 1.00 0.00 C +HETATM 9 C6 UNL 1 -2.354 -0.074 0.179 1.00 0.00 C +HETATM 10 C7 UNL 1 -3.491 0.942 0.007 1.00 0.00 C +HETATM 11 O1 UNL 1 -4.665 0.775 0.299 1.00 0.00 O +HETATM 12 O2 UNL 1 -3.074 2.123 -0.494 1.00 0.00 O +HETATM 13 N4 UNL 1 -2.869 -1.299 0.830 1.00 0.00 N +HETATM 14 H1 UNL 1 4.080 1.185 1.943 1.00 0.00 H +HETATM 15 H2 UNL 1 5.050 0.282 0.738 1.00 0.00 H +HETATM 16 H3 UNL 1 4.558 -0.484 2.250 1.00 0.00 H +HETATM 17 H4 UNL 1 3.727 1.905 -0.259 1.00 0.00 H +HETATM 18 H5 UNL 1 2.621 1.720 -1.483 1.00 0.00 H +HETATM 19 H6 UNL 1 0.649 0.850 -0.767 1.00 0.00 H +HETATM 20 H7 UNL 1 1.239 -2.000 -0.220 1.00 0.00 H +HETATM 21 H8 UNL 1 0.199 -1.036 0.829 1.00 0.00 H +HETATM 22 H9 UNL 1 -1.031 -2.433 -0.875 1.00 0.00 H +HETATM 23 H10 UNL 1 -0.219 -1.573 -2.170 1.00 0.00 H +HETATM 24 H11 UNL 1 -1.353 0.504 -1.649 1.00 0.00 H +HETATM 25 H12 UNL 1 -2.517 -0.776 -1.862 1.00 0.00 H +HETATM 26 H13 UNL 1 -1.616 0.381 0.847 1.00 0.00 H +HETATM 27 H14 UNL 1 -3.889 2.668 -0.525 1.00 0.00 H +HETATM 28 H15 UNL 1 -3.642 -1.662 0.267 1.00 0.00 H +HETATM 29 H16 UNL 1 -3.314 -1.028 1.711 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 3 +CONECT 3 4 5 +CONECT 4 17 18 +CONECT 5 6 19 +CONECT 6 7 20 21 +CONECT 7 8 22 23 +CONECT 8 9 24 25 +CONECT 9 10 13 26 +CONECT 10 11 11 12 +CONECT 12 27 +CONECT 13 28 29 +END diff --git a/structures_3d/NTNWOCRCBQPEKQ-UHFFFAOYSA-N.sdf b/structures_3d/NTNWOCRCBQPEKQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..063061f5fca03b1e041ac7627de0d658f9e8e78b --- /dev/null +++ b/structures_3d/NTNWOCRCBQPEKQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + 4.2372 0.2110 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0209 -0.2930 0.8542 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4145 0.4282 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7741 1.6495 -0.4841 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2576 0.0539 -0.6274 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5500 -1.1475 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6086 -1.4591 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7334 -0.4134 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3541 -0.0744 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4907 0.9425 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6652 0.7746 0.2989 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0743 2.1226 -0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8690 -1.2990 0.8303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0798 1.1850 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0501 0.2821 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5577 -0.4842 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7266 1.9046 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6209 1.7205 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6489 0.8503 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2395 -2.0003 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1990 -1.0357 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0309 -2.4333 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2189 -1.5731 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3532 0.5043 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5174 -0.7762 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6159 0.3812 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8887 2.6683 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6422 -1.6617 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3141 -1.0277 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 3 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 9 13 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 9 26 1 0 + 12 27 1 0 + 13 28 1 0 + 13 29 1 0 +M END diff --git a/structures_3d/NTNWOCRCBQPEKQ-UHFFFAOYSA-N.xyz b/structures_3d/NTNWOCRCBQPEKQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..da775e924d1b84f0c1c4c78f5bee113f08e7eb6c --- /dev/null +++ b/structures_3d/NTNWOCRCBQPEKQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C 4.237219 0.210955 1.467480 +N 3.020881 -0.293046 0.854220 +C 2.414524 0.428229 -0.012130 +N 2.774080 1.649470 -0.484078 +N 1.257649 0.053948 -0.627434 +C 0.549983 -1.147458 -0.201652 +C -0.608614 -1.459107 -1.150249 +C -1.733433 -0.413406 -1.183151 +C -2.354098 -0.074449 0.178716 +C -3.490656 0.942486 0.006841 +O -4.665178 0.774640 0.298851 +O -3.074264 2.122629 -0.493703 +N -2.869025 -1.299043 0.830252 +H 4.079750 1.184968 1.942626 +H 5.050136 0.282079 0.737619 +H 4.557744 -0.484172 2.249783 +H 3.726572 1.904624 -0.258615 +H 2.620852 1.720481 -1.483188 +H 0.648950 0.850313 -0.767315 +H 1.239484 -2.000284 -0.219871 +H 0.199000 -1.035669 0.829381 +H -1.030945 -2.433256 -0.875175 +H -0.218906 -1.573096 -2.170059 +H -1.353220 0.504331 -1.648911 +H -2.517449 -0.776241 -1.862184 +H -1.615949 0.381182 0.847229 +H -3.888714 2.668268 -0.524517 +H -3.642233 -1.661708 0.267010 +H -3.314139 -1.027666 1.710524 diff --git a/structures_3d/NTYJJOPFIAHURM-UHFFFAOYSA-N.pdb b/structures_3d/NTYJJOPFIAHURM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..67bc397eb44f02bf369dcbf3a223a46c19c11fab --- /dev/null +++ b/structures_3d/NTYJJOPFIAHURM-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 C1 UNL 1 1.691 1.109 0.200 1.00 0.00 C +HETATM 2 C2 UNL 1 0.733 0.262 -0.314 1.00 0.00 C +HETATM 3 N1 UNL 1 1.445 -0.800 -0.817 1.00 0.00 N +HETATM 4 C3 UNL 1 2.769 -0.555 -0.588 1.00 0.00 C +HETATM 5 N2 UNL 1 2.947 0.592 0.025 1.00 0.00 N +HETATM 6 C4 UNL 1 -0.750 0.357 -0.374 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.412 -0.287 0.852 1.00 0.00 C +HETATM 8 N3 UNL 1 -2.870 -0.198 0.803 1.00 0.00 N +HETATM 9 H1 UNL 1 1.543 2.065 0.688 1.00 0.00 H +HETATM 10 H2 UNL 1 1.067 -1.619 -1.273 1.00 0.00 H +HETATM 11 H3 UNL 1 3.548 -1.242 -0.888 1.00 0.00 H +HETATM 12 H4 UNL 1 -1.040 1.414 -0.439 1.00 0.00 H +HETATM 13 H5 UNL 1 -1.113 -0.125 -1.291 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.060 0.196 1.771 1.00 0.00 H +HETATM 15 H7 UNL 1 -1.128 -1.343 0.922 1.00 0.00 H +HETATM 16 H8 UNL 1 -3.153 0.782 0.785 1.00 0.00 H +HETATM 17 H9 UNL 1 -3.217 -0.608 -0.063 1.00 0.00 H +CONECT 1 2 2 5 9 +CONECT 2 3 6 +CONECT 3 4 10 +CONECT 4 5 5 11 +CONECT 6 7 12 13 +CONECT 7 8 14 15 +CONECT 8 16 17 +END diff --git a/structures_3d/NTYJJOPFIAHURM-UHFFFAOYSA-N.sdf b/structures_3d/NTYJJOPFIAHURM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7b5e2f4be7af401c872ef9b571b32bc4f93731f8 --- /dev/null +++ b/structures_3d/NTYJJOPFIAHURM-UHFFFAOYSA-N.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 1.6911 1.1094 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7332 0.2618 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4447 -0.7998 -0.8166 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7686 -0.5551 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9474 0.5916 0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7501 0.3574 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4116 -0.2865 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8703 -0.1976 0.8026 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5431 2.0646 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0669 -1.6186 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5483 -1.2425 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0404 1.4137 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1126 -0.1250 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0602 0.1960 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1284 -1.3432 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1530 0.7821 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2168 -0.6082 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 2 6 1 0 + 6 7 1 0 + 7 8 1 0 + 5 1 1 0 + 1 9 1 0 + 3 10 1 0 + 4 11 1 0 + 6 12 1 0 + 6 13 1 0 + 7 14 1 0 + 7 15 1 0 + 8 16 1 0 + 8 17 1 0 +M END diff --git a/structures_3d/NTYJJOPFIAHURM-UHFFFAOYSA-N.xyz b/structures_3d/NTYJJOPFIAHURM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9f15410e5b6f8923ad0e2ae893743c494673d57c --- /dev/null +++ b/structures_3d/NTYJJOPFIAHURM-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C 1.691123 1.109432 0.200147 +C 0.733220 0.261794 -0.313747 +N 1.444692 -0.799757 -0.816571 +C 2.768578 -0.555123 -0.587965 +N 2.947383 0.591567 0.024640 +C -0.750092 0.357360 -0.373793 +C -1.411582 -0.286506 0.851928 +N -2.870272 -0.197638 0.802631 +H 1.543130 2.064631 0.688121 +H 1.066919 -1.618618 -1.273189 +H 3.548300 -1.242473 -0.887799 +H -1.040351 1.413675 -0.439289 +H -1.112617 -0.124965 -1.290559 +H -1.060200 0.195992 1.771370 +H -1.128445 -1.343207 0.921869 +H -3.153019 0.782057 0.785356 +H -3.216767 -0.608220 -0.063150 diff --git a/structures_3d/NUKYPUAOHBNCPY-UHFFFAOYSA-N.pdb b/structures_3d/NUKYPUAOHBNCPY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6f42ecc57d42bb603385f6cc720b34ef9d0ca666 --- /dev/null +++ b/structures_3d/NUKYPUAOHBNCPY-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 N1 UNL 1 1.972 -0.586 -0.428 1.00 0.00 N +HETATM 2 C1 UNL 1 0.672 -0.188 -0.093 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.300 -1.138 0.210 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.604 -0.714 0.420 1.00 0.00 C +HETATM 5 N2 UNL 1 -2.004 0.570 0.315 1.00 0.00 N +HETATM 6 C4 UNL 1 -1.058 1.462 -0.044 1.00 0.00 C +HETATM 7 C5 UNL 1 0.269 1.132 -0.274 1.00 0.00 C +HETATM 8 H1 UNL 1 2.667 0.147 -0.332 1.00 0.00 H +HETATM 9 H2 UNL 1 2.266 -1.454 0.010 1.00 0.00 H +HETATM 10 H3 UNL 1 -0.057 -2.191 0.284 1.00 0.00 H +HETATM 11 H4 UNL 1 -2.386 -1.423 0.677 1.00 0.00 H +HETATM 12 H5 UNL 1 -1.406 2.485 -0.157 1.00 0.00 H +HETATM 13 H6 UNL 1 0.969 1.897 -0.588 1.00 0.00 H +CONECT 1 2 8 9 +CONECT 2 3 3 7 +CONECT 3 4 10 +CONECT 4 5 5 11 +CONECT 5 6 +CONECT 6 7 7 12 +CONECT 7 13 +END diff --git a/structures_3d/NUKYPUAOHBNCPY-UHFFFAOYSA-N.sdf b/structures_3d/NUKYPUAOHBNCPY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1465808f6f1846ff6fd548e1d17be28db87940e4 --- /dev/null +++ b/structures_3d/NUKYPUAOHBNCPY-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.9718 -0.5860 -0.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6716 -0.1884 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3003 -1.1378 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6040 -0.7144 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0037 0.5698 0.3146 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0579 1.4624 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2691 1.1321 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6674 0.1475 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2657 -1.4536 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0567 -2.1910 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3861 -1.4230 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4058 2.4850 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9689 1.8974 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 2 1 0 + 1 8 1 0 + 1 9 1 0 + 3 10 1 0 + 4 11 1 0 + 6 12 1 0 + 7 13 1 0 +M END diff --git a/structures_3d/NUKYPUAOHBNCPY-UHFFFAOYSA-N.xyz b/structures_3d/NUKYPUAOHBNCPY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..031950eabc5d75e132b70f0b15a871db01eba516 --- /dev/null +++ b/structures_3d/NUKYPUAOHBNCPY-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +N 1.971769 -0.585985 -0.428040 +C 0.671648 -0.188364 -0.093129 +C -0.300312 -1.137762 0.210493 +C -1.603999 -0.714410 0.420357 +N -2.003666 0.569767 0.314551 +C -1.057918 1.462446 -0.044225 +C 0.269089 1.132056 -0.273929 +H 2.667369 0.147486 -0.331665 +H 2.265717 -1.453629 0.010045 +H -0.056707 -2.191017 0.284469 +H -2.386126 -1.423014 0.676598 +H -1.405763 2.485034 -0.157453 +H 0.968901 1.897391 -0.588073 diff --git a/structures_3d/NVCPHJCHPMKQKX-UHFFFAOYSA-N.pdb b/structures_3d/NVCPHJCHPMKQKX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..07edec0ae171172415a6e57283dde2767b3f8a2f --- /dev/null +++ b/structures_3d/NVCPHJCHPMKQKX-UHFFFAOYSA-N.pdb @@ -0,0 +1,90 @@ +HETATM 1 C1 UNL 1 -8.570 1.452 -2.871 1.00 0.00 C +HETATM 2 N1 UNL 1 -7.272 1.174 -2.230 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -6.257 2.053 -2.388 1.00 0.00 C +HETATM 4 C3 UNL 1 -5.019 1.821 -1.797 1.00 0.00 C +HETATM 5 C4 UNL 1 -4.817 0.671 -1.031 1.00 0.00 C +HETATM 6 C5 UNL 1 -3.532 0.392 -0.378 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.827 -0.795 -0.321 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.626 -0.702 0.454 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.737 -1.797 0.668 1.00 0.00 C +HETATM 10 C9 UNL 1 0.584 -1.920 0.458 1.00 0.00 C +HETATM 11 C10 UNL 1 1.543 -1.013 -0.083 1.00 0.00 C +HETATM 12 C11 UNL 1 1.434 -0.380 -1.308 1.00 0.00 C +HETATM 13 C12 UNL 1 0.366 -0.472 -2.349 1.00 0.00 C +HETATM 14 S1 UNL 1 2.779 0.643 -1.607 1.00 0.00 S +HETATM 15 C13 UNL 1 3.549 0.210 -0.141 1.00 0.00 C +HETATM 16 C14 UNL 1 4.877 0.744 0.186 1.00 0.00 C +HETATM 17 C15 UNL 1 5.186 2.097 0.034 1.00 0.00 C +HETATM 18 C16 UNL 1 6.461 2.560 0.344 1.00 0.00 C +HETATM 19 C17 UNL 1 5.875 -0.108 0.665 1.00 0.00 C +HETATM 20 C18 UNL 1 7.137 0.397 0.960 1.00 0.00 C +HETATM 21 N2 UNL 1 7.410 1.711 0.795 1.00 0.00 N1+ +HETATM 22 C19 UNL 1 8.760 2.207 1.116 1.00 0.00 C +HETATM 23 C20 UNL 1 2.772 -0.679 0.576 1.00 0.00 C +HETATM 24 C21 UNL 1 1.081 -3.269 0.894 1.00 0.00 C +HETATM 25 C22 UNL 1 -0.208 -4.075 1.024 1.00 0.00 C +HETATM 26 C23 UNL 1 -1.314 -3.050 1.266 1.00 0.00 C +HETATM 27 C24 UNL 1 -1.461 0.564 0.987 1.00 0.00 C +HETATM 28 C25 UNL 1 -0.391 1.097 1.885 1.00 0.00 C +HETATM 29 S2 UNL 1 -2.724 1.618 0.502 1.00 0.00 S +HETATM 30 C26 UNL 1 -5.879 -0.226 -0.899 1.00 0.00 C +HETATM 31 C27 UNL 1 -7.101 0.047 -1.506 1.00 0.00 C +HETATM 32 H1 UNL 1 -8.830 2.497 -2.681 1.00 0.00 H +HETATM 33 H2 UNL 1 -8.454 1.264 -3.942 1.00 0.00 H +HETATM 34 H3 UNL 1 -9.339 0.801 -2.448 1.00 0.00 H +HETATM 35 H4 UNL 1 -6.447 2.938 -2.990 1.00 0.00 H +HETATM 36 H5 UNL 1 -4.218 2.543 -1.943 1.00 0.00 H +HETATM 37 H6 UNL 1 -3.151 -1.700 -0.821 1.00 0.00 H +HETATM 38 H7 UNL 1 -0.158 -1.432 -2.299 1.00 0.00 H +HETATM 39 H8 UNL 1 0.782 -0.390 -3.359 1.00 0.00 H +HETATM 40 H9 UNL 1 -0.365 0.332 -2.216 1.00 0.00 H +HETATM 41 H10 UNL 1 4.438 2.803 -0.322 1.00 0.00 H +HETATM 42 H11 UNL 1 6.727 3.607 0.232 1.00 0.00 H +HETATM 43 H12 UNL 1 5.685 -1.172 0.793 1.00 0.00 H +HETATM 44 H13 UNL 1 7.938 -0.240 1.326 1.00 0.00 H +HETATM 45 H14 UNL 1 9.478 1.634 0.523 1.00 0.00 H +HETATM 46 H15 UNL 1 8.924 2.055 2.186 1.00 0.00 H +HETATM 47 H16 UNL 1 8.838 3.268 0.870 1.00 0.00 H +HETATM 48 H17 UNL 1 3.063 -1.076 1.542 1.00 0.00 H +HETATM 49 H18 UNL 1 1.596 -3.200 1.859 1.00 0.00 H +HETATM 50 H19 UNL 1 1.752 -3.734 0.164 1.00 0.00 H +HETATM 51 H20 UNL 1 -0.403 -4.615 0.088 1.00 0.00 H +HETATM 52 H21 UNL 1 -0.152 -4.820 1.824 1.00 0.00 H +HETATM 53 H22 UNL 1 -2.243 -3.379 0.790 1.00 0.00 H +HETATM 54 H23 UNL 1 -1.495 -2.912 2.338 1.00 0.00 H +HETATM 55 H24 UNL 1 -0.789 1.840 2.585 1.00 0.00 H +HETATM 56 H25 UNL 1 0.058 0.302 2.487 1.00 0.00 H +HETATM 57 H26 UNL 1 0.397 1.574 1.294 1.00 0.00 H +HETATM 58 H27 UNL 1 -5.770 -1.133 -0.307 1.00 0.00 H +HETATM 59 H28 UNL 1 -7.945 -0.631 -1.414 1.00 0.00 H +CONECT 1 2 32 33 34 +CONECT 2 3 3 31 +CONECT 3 4 35 +CONECT 4 5 5 36 +CONECT 5 6 30 +CONECT 6 7 7 29 +CONECT 7 8 37 +CONECT 8 9 27 27 +CONECT 9 10 10 26 +CONECT 10 11 24 +CONECT 11 12 12 23 +CONECT 12 13 14 +CONECT 13 38 39 40 +CONECT 14 15 +CONECT 15 16 23 23 +CONECT 16 17 17 19 +CONECT 17 18 41 +CONECT 18 21 21 42 +CONECT 19 20 20 43 +CONECT 20 21 44 +CONECT 21 22 +CONECT 22 45 46 47 +CONECT 23 48 +CONECT 24 25 49 50 +CONECT 25 26 51 52 +CONECT 26 53 54 +CONECT 27 28 29 +CONECT 28 55 56 57 +CONECT 30 31 31 58 +CONECT 31 59 +END diff --git a/structures_3d/NVCPHJCHPMKQKX-UHFFFAOYSA-N.sdf b/structures_3d/NVCPHJCHPMKQKX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5af60bef1ceec576be01f3cfbe5ac9ab24766d59 --- /dev/null +++ b/structures_3d/NVCPHJCHPMKQKX-UHFFFAOYSA-N.sdf @@ -0,0 +1,128 @@ + + RDKit 3D + + 59 63 0 0 0 0 0 0 0 0999 V2000 + -8.5697 1.4523 -2.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2716 1.1741 -2.2305 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2570 2.0528 -2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0194 1.8209 -1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8166 0.6711 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5318 0.3924 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8274 -0.7948 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6259 -0.7016 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7372 -1.7971 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5835 -1.9199 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5431 -1.0126 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4345 -0.3795 -1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3660 -0.4724 -2.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7786 0.6430 -1.6066 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5494 0.2100 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8775 0.7435 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1856 2.0969 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4609 2.5599 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8754 -0.1077 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1373 0.3974 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4098 1.7107 0.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7603 2.2068 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7719 -0.6793 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0814 -3.2694 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2083 -4.0748 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3138 -3.0500 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4610 0.5640 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3913 1.0974 1.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7235 1.6184 0.5024 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8786 -0.2258 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1006 0.0466 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8299 2.4973 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4543 1.2642 -3.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3388 0.8015 -2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4467 2.9376 -2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2182 2.5432 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1514 -1.7004 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1578 -1.4319 -2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7823 -0.3900 -3.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3647 0.3316 -2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4379 2.8035 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7270 3.6074 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6847 -1.1719 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9384 -0.2395 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4781 1.6341 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9242 2.0553 2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8380 3.2683 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0630 -1.0758 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5964 -3.2005 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7524 -3.7339 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4029 -4.6154 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1524 -4.8198 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2431 -3.3787 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4950 -2.9119 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7888 1.8404 2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0580 0.3019 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3971 1.5742 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7697 -1.1332 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9450 -0.6309 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 16 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 15 23 2 0 + 10 24 1 0 + 24 25 1 0 + 25 26 1 0 + 8 27 2 0 + 27 28 1 0 + 27 29 1 0 + 5 30 1 0 + 30 31 2 0 + 31 2 1 0 + 29 6 1 0 + 26 9 1 0 + 23 11 1 0 + 21 18 2 0 + 1 32 1 0 + 1 33 1 0 + 1 34 1 0 + 3 35 1 0 + 4 36 1 0 + 7 37 1 0 + 13 38 1 0 + 13 39 1 0 + 13 40 1 0 + 17 41 1 0 + 18 42 1 0 + 19 43 1 0 + 20 44 1 0 + 22 45 1 0 + 22 46 1 0 + 22 47 1 0 + 23 48 1 0 + 24 49 1 0 + 24 50 1 0 + 25 51 1 0 + 25 52 1 0 + 26 53 1 0 + 26 54 1 0 + 28 55 1 0 + 28 56 1 0 + 28 57 1 0 + 30 58 1 0 + 31 59 1 0 +M CHG 2 2 1 21 1 +M END diff --git a/structures_3d/NVCPHJCHPMKQKX-UHFFFAOYSA-N.xyz b/structures_3d/NVCPHJCHPMKQKX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6c402691098117ae6c4bf044f979c2a6d67d6343 --- /dev/null +++ b/structures_3d/NVCPHJCHPMKQKX-UHFFFAOYSA-N.xyz @@ -0,0 +1,61 @@ +59 + +C -8.569713 1.452320 -2.871236 +N -7.271642 1.174123 -2.230458 +C -6.256987 2.052799 -2.387891 +C -5.019413 1.820921 -1.796515 +C -4.816585 0.671123 -1.031005 +C -3.531805 0.392354 -0.377648 +C -2.827375 -0.794844 -0.321063 +C -1.625912 -0.701556 0.453987 +C -0.737197 -1.797060 0.667755 +C 0.583505 -1.919864 0.458212 +C 1.543119 -1.012632 -0.082661 +C 1.434456 -0.379507 -1.307599 +C 0.366000 -0.472386 -2.348632 +S 2.778634 0.643006 -1.606635 +C 3.549438 0.209955 -0.140812 +C 4.877458 0.743523 0.186171 +C 5.185593 2.096900 0.034140 +C 6.460915 2.559904 0.343758 +C 5.875375 -0.107672 0.664803 +C 7.137282 0.397385 0.960414 +N 7.409796 1.710748 0.794994 +C 8.760301 2.206826 1.115725 +C 2.771858 -0.679278 0.575615 +C 1.081377 -3.269401 0.893767 +C -0.208299 -4.074831 1.023969 +C -1.313811 -3.050039 1.265569 +C -1.461032 0.563967 0.987234 +C -0.391337 1.097366 1.884779 +S -2.723512 1.618360 0.502411 +C -5.878642 -0.225763 -0.898579 +C -7.100572 0.046631 -1.506224 +H -8.829910 2.497251 -2.681393 +H -8.454300 1.264179 -3.941753 +H -9.338795 0.801475 -2.448253 +H -6.446666 2.937596 -2.989533 +H -4.218249 2.543229 -1.943329 +H -3.151427 -1.700370 -0.820985 +H -0.157804 -1.431899 -2.299155 +H 0.782304 -0.390000 -3.358647 +H -0.364731 0.331581 -2.216124 +H 4.437908 2.803472 -0.322006 +H 6.727016 3.607362 0.232182 +H 5.684690 -1.171891 0.792719 +H 7.938358 -0.239543 1.325943 +H 9.478066 1.634112 0.522556 +H 8.924163 2.055265 2.185746 +H 8.837979 3.268271 0.869741 +H 3.062993 -1.075756 1.541555 +H 1.596381 -3.200474 1.858717 +H 1.752376 -3.733884 0.163583 +H -0.402929 -4.615421 0.088209 +H -0.152430 -4.819764 1.824120 +H -2.243068 -3.378687 0.790104 +H -1.494957 -2.911901 2.337733 +H -0.788758 1.840410 2.584848 +H 0.058048 0.301869 2.487185 +H 0.397140 1.574196 1.294003 +H -5.769668 -1.133155 -0.306734 +H -7.945003 -0.630902 -1.414017 diff --git a/structures_3d/NVCSBZYKYUFNDI-ZETCQYMHSA-Q.pdb b/structures_3d/NVCSBZYKYUFNDI-ZETCQYMHSA-Q.pdb new file mode 100644 index 0000000000000000000000000000000000000000..10afcc0e9085e44bc7aa417b6bfd4121b68257ae --- /dev/null +++ b/structures_3d/NVCSBZYKYUFNDI-ZETCQYMHSA-Q.pdb @@ -0,0 +1,61 @@ +HETATM 1 O1 UNL 1 4.444 -0.827 -2.776 1.00 0.00 O +HETATM 2 C1 UNL 1 4.011 -0.521 -1.670 1.00 0.00 C +HETATM 3 N1 UNL 1 4.805 -0.141 -0.610 1.00 0.00 N +HETATM 4 C2 UNL 1 6.128 0.109 -0.647 1.00 0.00 C1+ +HETATM 5 N2 UNL 1 6.884 0.259 -1.842 1.00 0.00 N +HETATM 6 N3 UNL 1 6.764 0.459 0.584 1.00 0.00 N +HETATM 7 C3 UNL 1 2.587 -0.550 -1.368 1.00 0.00 C +HETATM 8 C4 UNL 1 1.611 -1.287 -2.012 1.00 0.00 C +HETATM 9 C5 UNL 1 0.360 -0.957 -1.448 1.00 0.00 C +HETATM 10 C6 UNL 1 0.580 -0.007 -0.467 1.00 0.00 C +HETATM 11 C7 UNL 1 -0.380 0.723 0.390 1.00 0.00 C +HETATM 12 N4 UNL 1 -1.266 -0.241 1.102 1.00 0.00 N1+ +HETATM 13 C8 UNL 1 -2.419 0.305 1.897 1.00 0.00 C +HETATM 14 C9 UNL 1 -3.661 0.754 1.048 1.00 0.00 C +HETATM 15 N5 UNL 1 -4.732 1.347 1.939 1.00 0.00 N1+ +HETATM 16 C10 UNL 1 -4.127 -0.447 0.211 1.00 0.00 C +HETATM 17 C11 UNL 1 -5.608 -0.630 -0.066 1.00 0.00 C +HETATM 18 O2 UNL 1 -6.311 -0.453 1.164 1.00 0.00 O +HETATM 19 O3 UNL 1 -3.274 -1.201 -0.268 1.00 0.00 O +HETATM 20 N6 UNL 1 1.940 0.233 -0.435 1.00 0.00 N +HETATM 21 H1 UNL 1 4.427 -0.115 0.322 1.00 0.00 H +HETATM 22 H2 UNL 1 7.765 -0.249 -1.818 1.00 0.00 H +HETATM 23 H3 UNL 1 6.365 -0.110 -2.646 1.00 0.00 H +HETATM 24 H4 UNL 1 7.352 -0.315 0.898 1.00 0.00 H +HETATM 25 H5 UNL 1 7.453 1.188 0.380 1.00 0.00 H +HETATM 26 H6 UNL 1 1.800 -1.978 -2.829 1.00 0.00 H +HETATM 27 H7 UNL 1 -0.593 -1.361 -1.773 1.00 0.00 H +HETATM 28 H8 UNL 1 0.119 1.322 1.158 1.00 0.00 H +HETATM 29 H9 UNL 1 -1.019 1.371 -0.217 1.00 0.00 H +HETATM 30 H10 UNL 1 -0.653 -0.825 1.692 1.00 0.00 H +HETATM 31 H11 UNL 1 -1.621 -0.923 0.395 1.00 0.00 H +HETATM 32 H12 UNL 1 -2.712 -0.504 2.577 1.00 0.00 H +HETATM 33 H13 UNL 1 -2.030 1.135 2.496 1.00 0.00 H +HETATM 34 H14 UNL 1 -3.377 1.559 0.363 1.00 0.00 H +HETATM 35 H15 UNL 1 -5.464 0.629 2.154 1.00 0.00 H +HETATM 36 H16 UNL 1 -5.275 2.078 1.449 1.00 0.00 H +HETATM 37 H17 UNL 1 -4.431 1.759 2.834 1.00 0.00 H +HETATM 38 H18 UNL 1 -5.946 0.111 -0.795 1.00 0.00 H +HETATM 39 H19 UNL 1 -5.783 -1.643 -0.438 1.00 0.00 H +HETATM 40 H20 UNL 1 -7.131 -0.996 1.083 1.00 0.00 H +HETATM 41 H21 UNL 1 2.416 0.938 0.118 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 7 +CONECT 3 4 21 +CONECT 4 5 6 +CONECT 5 22 23 +CONECT 6 24 25 +CONECT 7 8 8 20 +CONECT 8 9 26 +CONECT 9 10 10 27 +CONECT 10 11 20 +CONECT 11 12 28 29 +CONECT 12 13 30 31 +CONECT 13 14 32 33 +CONECT 14 15 16 34 +CONECT 15 35 36 37 +CONECT 16 17 19 19 +CONECT 17 18 38 39 +CONECT 18 40 +CONECT 20 41 +END diff --git a/structures_3d/NVCSBZYKYUFNDI-ZETCQYMHSA-Q.sdf b/structures_3d/NVCSBZYKYUFNDI-ZETCQYMHSA-Q.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f29ef8dd6b24b5466ff31bfad6f66a402e2f33ea --- /dev/null +++ b/structures_3d/NVCSBZYKYUFNDI-ZETCQYMHSA-Q.sdf @@ -0,0 +1,88 @@ + + RDKit 3D + + 41 41 0 0 0 0 0 0 0 0999 V2000 + 4.4436 -0.8268 -2.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0110 -0.5209 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8051 -0.1405 -0.6095 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1277 0.1090 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8840 0.2588 -1.8416 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7643 0.4591 0.5845 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5873 -0.5501 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6111 -1.2875 -2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3596 -0.9565 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5797 -0.0066 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3797 0.7233 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2665 -0.2411 1.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4191 0.3047 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6608 0.7536 1.0475 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.7316 1.3473 1.9388 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1266 -0.4466 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6082 -0.6296 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3106 -0.4528 1.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2741 -1.2014 -0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9402 0.2334 -0.4354 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4273 -0.1154 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7652 -0.2486 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3648 -0.1096 -2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3525 -0.3149 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4531 1.1877 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8000 -1.9783 -2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5931 -1.3607 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1194 1.3220 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0193 1.3709 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6532 -0.8247 1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6205 -0.9234 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7119 -0.5040 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0297 1.1351 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3771 1.5592 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4640 0.6293 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2747 2.0779 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4314 1.7593 2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9464 0.1105 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7832 -1.6433 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1308 -0.9956 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4163 0.9376 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 2 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 16 19 2 0 + 10 20 1 0 + 20 7 1 0 + 3 21 1 0 + 5 22 1 0 + 5 23 1 0 + 6 24 1 0 + 6 25 1 0 + 8 26 1 0 + 9 27 1 0 + 11 28 1 0 + 11 29 1 0 + 12 30 1 0 + 12 31 1 0 + 13 32 1 0 + 13 33 1 0 + 14 34 1 6 + 15 35 1 0 + 15 36 1 0 + 15 37 1 0 + 17 38 1 0 + 17 39 1 0 + 18 40 1 0 + 20 41 1 0 +M CHG 3 4 1 12 1 15 1 +M END diff --git a/structures_3d/NVCSBZYKYUFNDI-ZETCQYMHSA-Q.xyz b/structures_3d/NVCSBZYKYUFNDI-ZETCQYMHSA-Q.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d682c4056f0c19a8bd9f6592a90fbd4aaae385ce --- /dev/null +++ b/structures_3d/NVCSBZYKYUFNDI-ZETCQYMHSA-Q.xyz @@ -0,0 +1,43 @@ +41 + +O 4.443580 -0.826777 -2.776245 +C 4.011039 -0.520950 -1.669772 +N 4.805069 -0.140534 -0.609508 +C 6.127728 0.109016 -0.647128 +N 6.884024 0.258771 -1.841594 +N 6.764337 0.459093 0.584479 +C 2.587336 -0.550068 -1.367532 +C 1.611083 -1.287462 -2.012409 +C 0.359613 -0.956534 -1.448419 +C 0.579698 -0.006629 -0.466815 +C -0.379695 0.723267 0.390412 +N -1.266485 -0.241076 1.101556 +C -2.419095 0.304707 1.897283 +C -3.660776 0.753629 1.047548 +N -4.731578 1.347262 1.938789 +C -4.126646 -0.446588 0.211349 +C -5.608155 -0.629614 -0.066157 +O -6.310573 -0.452772 1.164310 +O -3.274142 -1.201417 -0.267587 +N 1.940243 0.233428 -0.435416 +H 4.427318 -0.115378 0.322226 +H 7.765165 -0.248550 -1.818398 +H 6.364804 -0.109552 -2.645547 +H 7.352457 -0.314891 0.897885 +H 7.453112 1.187673 0.379602 +H 1.800010 -1.978327 -2.828671 +H -0.593110 -1.360671 -1.772608 +H 0.119439 1.321979 1.158403 +H -1.019286 1.370900 -0.216917 +H -0.653236 -0.824653 1.692307 +H -1.620512 -0.923382 0.394725 +H -2.711865 -0.503996 2.576785 +H -2.029680 1.135076 2.495996 +H -3.377064 1.559192 0.363011 +H -5.463990 0.629272 2.153824 +H -5.274660 2.077866 1.449428 +H -4.431433 1.759338 2.834036 +H -5.946363 0.110538 -0.794757 +H -5.783216 -1.643256 -0.438103 +H -7.130821 -0.995559 1.082579 +H 2.416326 0.937624 0.117688 diff --git a/structures_3d/NVDJACRSCONGQJ-UHFFFAOYSA-N.pdb b/structures_3d/NVDJACRSCONGQJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4034fac191a095c431eac9782b9adaee29c5a32b --- /dev/null +++ b/structures_3d/NVDJACRSCONGQJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,241 @@ +HETATM 1 C1 UNL 1 6.618 -6.098 -4.687 1.00 0.00 C +HETATM 2 O1 UNL 1 5.548 -6.914 -4.222 1.00 0.00 O +HETATM 3 C2 UNL 1 4.788 -6.409 -3.204 1.00 0.00 C +HETATM 4 C3 UNL 1 3.857 -7.293 -2.669 1.00 0.00 C +HETATM 5 C4 UNL 1 3.042 -6.905 -1.605 1.00 0.00 C +HETATM 6 C5 UNL 1 3.129 -5.614 -1.045 1.00 0.00 C +HETATM 7 C6 UNL 1 2.279 -5.306 0.114 1.00 0.00 C +HETATM 8 C7 UNL 1 2.824 -5.261 1.408 1.00 0.00 C +HETATM 9 C8 UNL 1 1.998 -5.103 2.523 1.00 0.00 C +HETATM 10 C9 UNL 1 0.615 -5.002 2.360 1.00 0.00 C +HETATM 11 C10 UNL 1 0.052 -5.014 1.078 1.00 0.00 C +HETATM 12 C11 UNL 1 0.889 -5.171 -0.036 1.00 0.00 C +HETATM 13 C12 UNL 1 -1.369 -4.977 0.886 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.559 -5.060 0.755 1.00 0.00 C +HETATM 15 C14 UNL 1 -3.966 -5.302 0.640 1.00 0.00 C +HETATM 16 C15 UNL 1 -4.443 -6.512 1.180 1.00 0.00 C +HETATM 17 C16 UNL 1 -5.795 -6.838 1.118 1.00 0.00 C +HETATM 18 O2 UNL 1 -6.368 -7.986 1.599 1.00 0.00 O +HETATM 19 C17 UNL 1 -5.509 -8.899 2.274 1.00 0.00 C +HETATM 20 C18 UNL 1 -6.681 -5.946 0.512 1.00 0.00 C +HETATM 21 C19 UNL 1 -6.214 -4.740 -0.030 1.00 0.00 C +HETATM 22 C20 UNL 1 -4.850 -4.394 0.027 1.00 0.00 C +HETATM 23 C21 UNL 1 -4.422 -3.114 -0.563 1.00 0.00 C +HETATM 24 C22 UNL 1 -3.620 -3.074 -1.716 1.00 0.00 C +HETATM 25 C23 UNL 1 -3.240 -1.854 -2.282 1.00 0.00 C +HETATM 26 C24 UNL 1 -3.686 -0.655 -1.724 1.00 0.00 C +HETATM 27 C25 UNL 1 -4.473 -0.665 -0.568 1.00 0.00 C +HETATM 28 C26 UNL 1 -4.841 -1.892 -0.002 1.00 0.00 C +HETATM 29 C27 UNL 1 -4.975 0.541 0.023 1.00 0.00 C +HETATM 30 C28 UNL 1 -5.464 1.525 0.507 1.00 0.00 C +HETATM 31 C29 UNL 1 -6.112 2.689 1.045 1.00 0.00 C +HETATM 32 C30 UNL 1 -7.499 2.804 0.858 1.00 0.00 C +HETATM 33 C31 UNL 1 -8.203 3.910 1.343 1.00 0.00 C +HETATM 34 O3 UNL 1 -9.546 3.897 1.080 1.00 0.00 O +HETATM 35 C32 UNL 1 -10.280 5.064 1.440 1.00 0.00 C +HETATM 36 C33 UNL 1 -7.514 4.907 2.028 1.00 0.00 C +HETATM 37 C34 UNL 1 -6.138 4.794 2.226 1.00 0.00 C +HETATM 38 C35 UNL 1 -5.408 3.694 1.737 1.00 0.00 C +HETATM 39 C36 UNL 1 -3.953 3.657 1.966 1.00 0.00 C +HETATM 40 C37 UNL 1 -3.055 3.765 0.891 1.00 0.00 C +HETATM 41 C38 UNL 1 -1.671 3.782 1.102 1.00 0.00 C +HETATM 42 C39 UNL 1 -0.815 3.853 -0.040 1.00 0.00 C +HETATM 43 C40 UNL 1 -0.170 3.891 -1.051 1.00 0.00 C +HETATM 44 C41 UNL 1 0.557 3.910 -2.286 1.00 0.00 C +HETATM 45 C42 UNL 1 1.832 4.491 -2.393 1.00 0.00 C +HETATM 46 C43 UNL 1 2.511 5.173 -1.269 1.00 0.00 C +HETATM 47 C44 UNL 1 3.016 4.508 -0.136 1.00 0.00 C +HETATM 48 C45 UNL 1 2.865 3.097 0.091 1.00 0.00 C +HETATM 49 C46 UNL 1 2.752 1.972 0.491 1.00 0.00 C +HETATM 50 C47 UNL 1 2.643 0.724 1.195 1.00 0.00 C +HETATM 51 C48 UNL 1 3.671 -0.245 1.188 1.00 0.00 C +HETATM 52 C49 UNL 1 4.910 -0.099 0.389 1.00 0.00 C +HETATM 53 C50 UNL 1 5.324 -1.036 -0.576 1.00 0.00 C +HETATM 54 C51 UNL 1 4.642 -2.276 -0.837 1.00 0.00 C +HETATM 55 C52 UNL 1 4.267 -3.380 -1.128 1.00 0.00 C +HETATM 56 C53 UNL 1 4.054 -4.718 -1.605 1.00 0.00 C +HETATM 57 C54 UNL 1 4.873 -5.122 -2.682 1.00 0.00 C +HETATM 58 C55 UNL 1 6.489 -0.806 -1.333 1.00 0.00 C +HETATM 59 C56 UNL 1 7.275 0.325 -1.133 1.00 0.00 C +HETATM 60 O4 UNL 1 8.376 0.407 -1.939 1.00 0.00 O +HETATM 61 C57 UNL 1 9.272 1.480 -1.695 1.00 0.00 C +HETATM 62 C58 UNL 1 6.904 1.241 -0.158 1.00 0.00 C +HETATM 63 C59 UNL 1 5.744 1.024 0.595 1.00 0.00 C +HETATM 64 C60 UNL 1 3.499 -1.381 2.001 1.00 0.00 C +HETATM 65 C61 UNL 1 2.353 -1.549 2.782 1.00 0.00 C +HETATM 66 C62 UNL 1 1.361 -0.581 2.797 1.00 0.00 C +HETATM 67 C63 UNL 1 1.495 0.541 1.985 1.00 0.00 C +HETATM 68 O5 UNL 1 0.311 -0.832 3.636 1.00 0.00 O +HETATM 69 C64 UNL 1 -0.435 0.318 4.056 1.00 0.00 C +HETATM 70 C65 UNL 1 3.651 5.238 0.881 1.00 0.00 C +HETATM 71 C66 UNL 1 3.794 6.626 0.803 1.00 0.00 C +HETATM 72 O6 UNL 1 4.407 7.207 1.878 1.00 0.00 O +HETATM 73 C67 UNL 1 4.802 8.562 1.733 1.00 0.00 C +HETATM 74 C68 UNL 1 3.298 7.294 -0.309 1.00 0.00 C +HETATM 75 C69 UNL 1 2.672 6.575 -1.332 1.00 0.00 C +HETATM 76 C70 UNL 1 2.459 4.484 -3.653 1.00 0.00 C +HETATM 77 C71 UNL 1 1.829 3.942 -4.780 1.00 0.00 C +HETATM 78 C72 UNL 1 0.556 3.395 -4.667 1.00 0.00 C +HETATM 79 C73 UNL 1 -0.064 3.360 -3.419 1.00 0.00 C +HETATM 80 O7 UNL 1 -0.177 2.874 -5.701 1.00 0.00 O +HETATM 81 C74 UNL 1 0.184 3.310 -7.008 1.00 0.00 C +HETATM 82 C75 UNL 1 -1.179 3.726 2.406 1.00 0.00 C +HETATM 83 O8 UNL 1 0.164 3.714 2.676 1.00 0.00 O +HETATM 84 C76 UNL 1 0.644 5.052 2.835 1.00 0.00 C +HETATM 85 C77 UNL 1 -2.054 3.594 3.486 1.00 0.00 C +HETATM 86 C78 UNL 1 -3.432 3.560 3.266 1.00 0.00 C +HETATM 87 O9 UNL 1 -3.276 0.524 -2.289 1.00 0.00 O +HETATM 88 C79 UNL 1 -4.091 0.845 -3.418 1.00 0.00 C +HETATM 89 O10 UNL 1 -0.174 -4.824 3.466 1.00 0.00 O +HETATM 90 C80 UNL 1 -0.359 -6.053 4.162 1.00 0.00 C +HETATM 91 H1 UNL 1 6.235 -5.196 -5.176 1.00 0.00 H +HETATM 92 H2 UNL 1 7.176 -6.673 -5.437 1.00 0.00 H +HETATM 93 H3 UNL 1 7.306 -5.849 -3.874 1.00 0.00 H +HETATM 94 H4 UNL 1 3.780 -8.304 -3.066 1.00 0.00 H +HETATM 95 H5 UNL 1 2.343 -7.628 -1.193 1.00 0.00 H +HETATM 96 H6 UNL 1 3.897 -5.368 1.554 1.00 0.00 H +HETATM 97 H7 UNL 1 2.437 -5.052 3.518 1.00 0.00 H +HETATM 98 H8 UNL 1 0.449 -5.209 -1.031 1.00 0.00 H +HETATM 99 H9 UNL 1 -3.730 -7.188 1.640 1.00 0.00 H +HETATM 100 H10 UNL 1 -4.753 -9.301 1.593 1.00 0.00 H +HETATM 101 H11 UNL 1 -6.121 -9.733 2.625 1.00 0.00 H +HETATM 102 H12 UNL 1 -5.046 -8.435 3.151 1.00 0.00 H +HETATM 103 H13 UNL 1 -7.738 -6.191 0.453 1.00 0.00 H +HETATM 104 H14 UNL 1 -6.930 -4.069 -0.504 1.00 0.00 H +HETATM 105 H15 UNL 1 -3.287 -4.001 -2.179 1.00 0.00 H +HETATM 106 H16 UNL 1 -2.605 -1.840 -3.167 1.00 0.00 H +HETATM 107 H17 UNL 1 -5.462 -1.898 0.892 1.00 0.00 H +HETATM 108 H18 UNL 1 -8.041 2.023 0.332 1.00 0.00 H +HETATM 109 H19 UNL 1 -11.318 4.904 1.142 1.00 0.00 H +HETATM 110 H20 UNL 1 -10.264 5.218 2.527 1.00 0.00 H +HETATM 111 H21 UNL 1 -9.906 5.943 0.907 1.00 0.00 H +HETATM 112 H22 UNL 1 -8.019 5.782 2.427 1.00 0.00 H +HETATM 113 H23 UNL 1 -5.620 5.590 2.757 1.00 0.00 H +HETATM 114 H24 UNL 1 -3.439 3.822 -0.126 1.00 0.00 H +HETATM 115 H25 UNL 1 5.572 -4.398 -3.090 1.00 0.00 H +HETATM 116 H26 UNL 1 6.794 -1.525 -2.092 1.00 0.00 H +HETATM 117 H27 UNL 1 9.662 1.446 -0.672 1.00 0.00 H +HETATM 118 H28 UNL 1 8.804 2.447 -1.905 1.00 0.00 H +HETATM 119 H29 UNL 1 10.118 1.360 -2.380 1.00 0.00 H +HETATM 120 H30 UNL 1 7.474 2.139 0.042 1.00 0.00 H +HETATM 121 H31 UNL 1 5.483 1.752 1.360 1.00 0.00 H +HETATM 122 H32 UNL 1 4.294 -2.127 2.071 1.00 0.00 H +HETATM 123 H33 UNL 1 2.255 -2.408 3.436 1.00 0.00 H +HETATM 124 H34 UNL 1 0.706 1.289 1.941 1.00 0.00 H +HETATM 125 H35 UNL 1 -1.147 0.612 3.278 1.00 0.00 H +HETATM 126 H36 UNL 1 -0.988 0.040 4.953 1.00 0.00 H +HETATM 127 H37 UNL 1 0.228 1.149 4.331 1.00 0.00 H +HETATM 128 H38 UNL 1 4.017 4.721 1.765 1.00 0.00 H +HETATM 129 H39 UNL 1 3.926 9.222 1.730 1.00 0.00 H +HETATM 130 H40 UNL 1 5.415 8.709 0.838 1.00 0.00 H +HETATM 131 H41 UNL 1 5.416 8.828 2.598 1.00 0.00 H +HETATM 132 H42 UNL 1 3.373 8.370 -0.417 1.00 0.00 H +HETATM 133 H43 UNL 1 2.292 7.120 -2.192 1.00 0.00 H +HETATM 134 H44 UNL 1 3.452 4.914 -3.764 1.00 0.00 H +HETATM 135 H45 UNL 1 2.362 3.962 -5.727 1.00 0.00 H +HETATM 136 H46 UNL 1 -1.060 2.931 -3.332 1.00 0.00 H +HETATM 137 H47 UNL 1 1.132 2.856 -7.327 1.00 0.00 H +HETATM 138 H48 UNL 1 0.233 4.404 -7.063 1.00 0.00 H +HETATM 139 H49 UNL 1 -0.595 2.978 -7.699 1.00 0.00 H +HETATM 140 H50 UNL 1 0.577 5.609 1.895 1.00 0.00 H +HETATM 141 H51 UNL 1 1.694 4.994 3.129 1.00 0.00 H +HETATM 142 H52 UNL 1 0.097 5.578 3.631 1.00 0.00 H +HETATM 143 H53 UNL 1 -1.666 3.508 4.498 1.00 0.00 H +HETATM 144 H54 UNL 1 -4.105 3.447 4.119 1.00 0.00 H +HETATM 145 H55 UNL 1 -4.070 0.061 -4.177 1.00 0.00 H +HETATM 146 H56 UNL 1 -5.128 1.041 -3.105 1.00 0.00 H +HETATM 147 H57 UNL 1 -3.697 1.761 -3.865 1.00 0.00 H +HETATM 148 H58 UNL 1 0.591 -6.454 4.540 1.00 0.00 H +HETATM 149 H59 UNL 1 -0.863 -6.792 3.534 1.00 0.00 H +HETATM 150 H60 UNL 1 -1.000 -5.855 5.028 1.00 0.00 H +CONECT 1 2 91 92 93 +CONECT 2 3 +CONECT 3 4 57 57 +CONECT 4 5 5 94 +CONECT 5 6 95 +CONECT 6 7 56 56 +CONECT 7 8 8 12 +CONECT 8 9 96 +CONECT 9 10 10 97 +CONECT 10 11 89 +CONECT 11 12 12 13 +CONECT 12 98 +CONECT 13 14 14 14 +CONECT 14 15 +CONECT 15 16 22 22 +CONECT 16 17 17 99 +CONECT 17 18 20 +CONECT 18 19 +CONECT 19 100 101 102 +CONECT 20 21 21 103 +CONECT 21 22 104 +CONECT 22 23 +CONECT 23 24 24 28 +CONECT 24 25 105 +CONECT 25 26 26 106 +CONECT 26 27 87 +CONECT 27 28 28 29 +CONECT 28 107 +CONECT 29 30 30 30 +CONECT 30 31 +CONECT 31 32 38 38 +CONECT 32 33 33 108 +CONECT 33 34 36 +CONECT 34 35 +CONECT 35 109 110 111 +CONECT 36 37 37 112 +CONECT 37 38 113 +CONECT 38 39 +CONECT 39 40 86 86 +CONECT 40 41 41 114 +CONECT 41 42 82 +CONECT 42 43 43 43 +CONECT 43 44 +CONECT 44 45 45 79 +CONECT 45 46 76 +CONECT 46 47 75 75 +CONECT 47 48 70 70 +CONECT 48 49 49 49 +CONECT 49 50 +CONECT 50 51 67 67 +CONECT 51 52 64 64 +CONECT 52 53 53 63 +CONECT 53 54 58 +CONECT 54 55 55 55 +CONECT 55 56 +CONECT 56 57 +CONECT 57 115 +CONECT 58 59 59 116 +CONECT 59 60 62 +CONECT 60 61 +CONECT 61 117 118 119 +CONECT 62 63 63 120 +CONECT 63 121 +CONECT 64 65 122 +CONECT 65 66 66 123 +CONECT 66 67 68 +CONECT 67 124 +CONECT 68 69 +CONECT 69 125 126 127 +CONECT 70 71 128 +CONECT 71 72 74 74 +CONECT 72 73 +CONECT 73 129 130 131 +CONECT 74 75 132 +CONECT 75 133 +CONECT 76 77 77 134 +CONECT 77 78 135 +CONECT 78 79 79 80 +CONECT 79 136 +CONECT 80 81 +CONECT 81 137 138 139 +CONECT 82 83 85 85 +CONECT 83 84 +CONECT 84 140 141 142 +CONECT 85 86 143 +CONECT 86 144 +CONECT 87 88 +CONECT 88 145 146 147 +CONECT 89 90 +CONECT 90 148 149 150 +END diff --git a/structures_3d/NVDJACRSCONGQJ-UHFFFAOYSA-N.sdf b/structures_3d/NVDJACRSCONGQJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ebae5fbbe8245ba1a48a8bef4a1da06c94b95495 --- /dev/null +++ b/structures_3d/NVDJACRSCONGQJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,315 @@ + + RDKit 3D + +150160 0 0 0 0 0 0 0 0999 V2000 + 6.6177 -6.0981 -4.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5479 -6.9135 -4.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7876 -6.4090 -3.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8571 -7.2933 -2.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0420 -6.9054 -1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1293 -5.6145 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2791 -5.3060 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8237 -5.2610 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9983 -5.1025 2.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6149 -5.0023 2.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0517 -5.0141 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8887 -5.1710 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3691 -4.9767 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5592 -5.0603 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9663 -5.3022 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4429 -6.5116 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7954 -6.8378 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3676 -7.9862 1.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5094 -8.8989 2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6807 -5.9459 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2136 -4.7403 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8497 -4.3936 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4221 -3.1141 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6203 -3.0736 -1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2397 -1.8544 -2.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6861 -0.6549 -1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4733 -0.6651 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8408 -1.8916 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9751 0.5409 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4644 1.5250 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1123 2.6895 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4987 2.8036 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2030 3.9100 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5463 3.8967 1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2796 5.0638 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5139 4.9071 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1383 4.7943 2.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4082 3.6937 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9532 3.6567 1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0551 3.7654 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6707 3.7823 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8147 3.8534 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1698 3.8913 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5570 3.9103 -2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8322 4.4908 -2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5115 5.1733 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0161 4.5081 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8653 3.0969 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7517 1.9716 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6428 0.7235 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6710 -0.2450 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9103 -0.0990 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3238 -1.0358 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6416 -2.2757 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2670 -3.3798 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0535 -4.7181 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8728 -5.1216 -2.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4893 -0.8062 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2752 0.3251 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3762 0.4072 -1.9393 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2716 1.4798 -1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9042 1.2408 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7435 1.0240 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4991 -1.3810 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3532 -1.5488 2.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3606 -0.5807 2.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4946 0.5408 1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3115 -0.8325 3.6362 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4353 0.3175 4.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6511 5.2385 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7943 6.6258 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4067 7.2073 1.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8018 8.5617 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2981 7.2935 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6719 6.5745 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4587 4.4839 -3.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8289 3.9422 -4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5561 3.3947 -4.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0640 3.3603 -3.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1771 2.8740 -5.7011 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1837 3.3105 -7.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1794 3.7257 2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1636 3.7142 2.6755 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6436 5.0523 2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0540 3.5939 3.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4324 3.5596 3.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2764 0.5240 -2.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0914 0.8446 -3.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1737 -4.8241 3.4657 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3586 -6.0532 4.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2345 -5.1962 -5.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1761 -6.6728 -5.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3055 -5.8493 -3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7800 -8.3037 -3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3425 -7.6278 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8974 -5.3682 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4371 -5.0516 3.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4488 -5.2087 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7300 -7.1882 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7527 -9.3012 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1210 -9.7332 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0456 -8.4352 3.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7381 -6.1912 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9297 -4.0691 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2868 -4.0013 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6046 -1.8402 -3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4623 -1.8981 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0410 2.0227 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3178 4.9041 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2645 5.2181 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9065 5.9434 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0191 5.7815 2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6195 5.5895 2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4393 3.8222 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5715 -4.3977 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7940 -1.5252 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6623 1.4460 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8042 2.4467 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1178 1.3604 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4739 2.1392 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4833 1.7515 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2935 -2.1269 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2552 -2.4080 3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7059 1.2887 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1470 0.6117 3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9877 0.0401 4.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2281 1.1486 4.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0169 4.7207 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9256 9.2223 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4149 8.7089 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4157 8.8277 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3732 8.3701 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2922 7.1196 -2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4520 4.9144 -3.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3615 3.9621 -5.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0605 2.9309 -3.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1316 2.8558 -7.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2328 4.4038 -7.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5947 2.9781 -7.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5774 5.6089 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6943 4.9940 3.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0969 5.5784 3.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6665 3.5078 4.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1048 3.4473 4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0699 0.0610 -4.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1283 1.0411 -3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6974 1.7615 -3.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5906 -6.4535 4.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8626 -6.7915 3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9998 -5.8553 5.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 3 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 17 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 27 29 1 0 + 29 30 3 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 1 0 + 33 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 3 0 + 43 44 1 0 + 44 45 2 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 3 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 2 0 + 53 54 1 0 + 54 55 3 0 + 55 56 1 0 + 56 57 1 0 + 53 58 1 0 + 58 59 2 0 + 59 60 1 0 + 60 61 1 0 + 59 62 1 0 + 62 63 2 0 + 51 64 2 0 + 64 65 1 0 + 65 66 2 0 + 66 67 1 0 + 66 68 1 0 + 68 69 1 0 + 47 70 2 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 71 74 2 0 + 74 75 1 0 + 45 76 1 0 + 76 77 2 0 + 77 78 1 0 + 78 79 2 0 + 78 80 1 0 + 80 81 1 0 + 41 82 1 0 + 82 83 1 0 + 83 84 1 0 + 82 85 2 0 + 85 86 1 0 + 26 87 1 0 + 87 88 1 0 + 10 89 1 0 + 89 90 1 0 + 57 3 2 0 + 56 6 2 0 + 12 7 1 0 + 22 15 2 0 + 28 23 1 0 + 38 31 2 0 + 86 39 2 0 + 79 44 1 0 + 75 46 2 0 + 67 50 2 0 + 63 52 1 0 + 1 91 1 0 + 1 92 1 0 + 1 93 1 0 + 4 94 1 0 + 5 95 1 0 + 8 96 1 0 + 9 97 1 0 + 12 98 1 0 + 16 99 1 0 + 19100 1 0 + 19101 1 0 + 19102 1 0 + 20103 1 0 + 21104 1 0 + 24105 1 0 + 25106 1 0 + 28107 1 0 + 32108 1 0 + 35109 1 0 + 35110 1 0 + 35111 1 0 + 36112 1 0 + 37113 1 0 + 40114 1 0 + 57115 1 0 + 58116 1 0 + 61117 1 0 + 61118 1 0 + 61119 1 0 + 62120 1 0 + 63121 1 0 + 64122 1 0 + 65123 1 0 + 67124 1 0 + 69125 1 0 + 69126 1 0 + 69127 1 0 + 70128 1 0 + 73129 1 0 + 73130 1 0 + 73131 1 0 + 74132 1 0 + 75133 1 0 + 76134 1 0 + 77135 1 0 + 79136 1 0 + 81137 1 0 + 81138 1 0 + 81139 1 0 + 84140 1 0 + 84141 1 0 + 84142 1 0 + 85143 1 0 + 86144 1 0 + 88145 1 0 + 88146 1 0 + 88147 1 0 + 90148 1 0 + 90149 1 0 + 90150 1 0 +M END diff --git a/structures_3d/NVDJACRSCONGQJ-UHFFFAOYSA-N.xyz b/structures_3d/NVDJACRSCONGQJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ef3ca714b11849f974df089899daf59c057529b0 --- /dev/null +++ b/structures_3d/NVDJACRSCONGQJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,152 @@ +150 + +C 6.617651 -6.098078 -4.687456 +O 5.547893 -6.913509 -4.221809 +C 4.787626 -6.409027 -3.203960 +C 3.857112 -7.293343 -2.669429 +C 3.041973 -6.905370 -1.604905 +C 3.129274 -5.614496 -1.045300 +C 2.279126 -5.306009 0.114092 +C 2.823730 -5.261044 1.407973 +C 1.998276 -5.102521 2.523393 +C 0.614913 -5.002298 2.359621 +C 0.051655 -5.014126 1.077580 +C 0.888725 -5.171026 -0.035901 +C -1.369092 -4.976669 0.886342 +C -2.559248 -5.060300 0.755073 +C -3.966327 -5.302189 0.639991 +C -4.442901 -6.511591 1.180218 +C -5.795449 -6.837832 1.117943 +O -6.367607 -7.986194 1.599468 +C -5.509366 -8.898877 2.273743 +C -6.680682 -5.945933 0.511647 +C -6.213581 -4.740329 -0.029557 +C -4.849652 -4.393584 0.027274 +C -4.422111 -3.114081 -0.562588 +C -3.620256 -3.073579 -1.716486 +C -3.239713 -1.854413 -2.282085 +C -3.686119 -0.654892 -1.723733 +C -4.473290 -0.665050 -0.568103 +C -4.840773 -1.891640 -0.001554 +C -4.975118 0.540926 0.023265 +C -5.464420 1.525047 0.506823 +C -6.112316 2.689473 1.045462 +C -7.498705 2.803617 0.857761 +C -8.203010 3.910026 1.342854 +O -9.546324 3.896654 1.080426 +C -10.279556 5.063795 1.440438 +C -7.513943 4.907099 2.028438 +C -6.138257 4.794342 2.226341 +C -5.408241 3.693684 1.737262 +C -3.953162 3.656652 1.965747 +C -3.055057 3.765400 0.890772 +C -1.670726 3.782262 1.102038 +C -0.814742 3.853409 -0.040457 +C -0.169763 3.891279 -1.051280 +C 0.556966 3.910320 -2.285812 +C 1.832203 4.490779 -2.393211 +C 2.511494 5.173326 -1.268505 +C 3.016130 4.508105 -0.135743 +C 2.865283 3.096878 0.090579 +C 2.751720 1.971571 0.491044 +C 2.642786 0.723530 1.194556 +C 3.670965 -0.244994 1.187791 +C 4.910300 -0.099044 0.389336 +C 5.323823 -1.035779 -0.576366 +C 4.641607 -2.275658 -0.836644 +C 4.267044 -3.379821 -1.127801 +C 4.053506 -4.718139 -1.605377 +C 4.872844 -5.121591 -2.681716 +C 6.489298 -0.806230 -1.333363 +C 7.275202 0.325062 -1.133336 +O 8.376165 0.407231 -1.939339 +C 9.271562 1.479842 -1.694725 +C 6.904163 1.240758 -0.157578 +C 5.743548 1.024009 0.594576 +C 3.499129 -1.380953 2.000943 +C 2.353163 -1.548811 2.782194 +C 1.360626 -0.580749 2.796529 +C 1.494586 0.540802 1.985089 +O 0.311459 -0.832453 3.636240 +C -0.435278 0.317519 4.055933 +C 3.651054 5.238489 0.880843 +C 3.794321 6.625832 0.802901 +O 4.406662 7.207325 1.877537 +C 4.801823 8.561688 1.733466 +C 3.298118 7.293528 -0.309465 +C 2.671902 6.574537 -1.332414 +C 2.458727 4.483887 -3.653012 +C 1.828947 3.942157 -4.779983 +C 0.556148 3.394733 -4.667178 +C -0.064041 3.360256 -3.418972 +O -0.177115 2.873991 -5.701148 +C 0.183677 3.310478 -7.008042 +C -1.179436 3.725663 2.406364 +O 0.163584 3.714182 2.675524 +C 0.643585 5.052346 2.834900 +C -2.053985 3.593905 3.485990 +C -3.432421 3.559634 3.265553 +O -3.276392 0.524043 -2.289148 +C -4.091415 0.844560 -3.418375 +O -0.173742 -4.824101 3.465728 +C -0.358587 -6.053202 4.162402 +H 6.234512 -5.196216 -5.176097 +H 7.176076 -6.672837 -5.436678 +H 7.305549 -5.849287 -3.874412 +H 3.780008 -8.303714 -3.066424 +H 2.342519 -7.627771 -1.193212 +H 3.897409 -5.368222 1.554261 +H 2.437144 -5.051554 3.517662 +H 0.448763 -5.208738 -1.031255 +H -3.729978 -7.188199 1.640220 +H -4.752662 -9.301229 1.593487 +H -6.120968 -9.733249 2.624968 +H -5.045579 -8.435206 3.151118 +H -7.738059 -6.191195 0.453206 +H -6.929652 -4.069085 -0.503600 +H -3.286801 -4.001267 -2.179042 +H -2.604645 -1.840165 -3.166893 +H -5.462285 -1.898104 0.891563 +H -8.041039 2.022691 0.331974 +H -11.317756 4.904146 1.142146 +H -10.264494 5.218113 2.526711 +H -9.906480 5.943426 0.907004 +H -8.019097 5.781535 2.427388 +H -5.619517 5.589549 2.756791 +H -3.439307 3.822206 -0.126096 +H 5.571517 -4.397664 -3.089996 +H 6.794034 -1.525213 -2.091530 +H 9.662318 1.446039 -0.672164 +H 8.804173 2.446673 -1.904670 +H 10.117782 1.360385 -2.379937 +H 7.473902 2.139227 0.041849 +H 5.483348 1.751520 1.360381 +H 4.293533 -2.126911 2.071150 +H 2.255180 -2.407973 3.436040 +H 0.705852 1.288735 1.940742 +H -1.146963 0.611746 3.278455 +H -0.987738 0.040143 4.952619 +H 0.228134 1.148589 4.331409 +H 4.016870 4.720677 1.765022 +H 3.925568 9.222264 1.729526 +H 5.414859 8.708898 0.837934 +H 5.415740 8.827672 2.598430 +H 3.373195 8.370126 -0.416887 +H 2.292153 7.119644 -2.192190 +H 3.451977 4.914396 -3.764460 +H 2.361536 3.962093 -5.727308 +H -1.060454 2.930866 -3.332389 +H 1.131573 2.855812 -7.326714 +H 0.232819 4.403790 -7.063399 +H -0.594712 2.978107 -7.698596 +H 0.577383 5.608893 1.894681 +H 1.694334 4.993950 3.129463 +H 0.096912 5.578402 3.630820 +H -1.666450 3.507772 4.497931 +H -4.104767 3.447307 4.118669 +H -4.069920 0.061003 -4.177235 +H -5.128293 1.041090 -3.105269 +H -3.697379 1.761489 -3.864879 +H 0.590551 -6.453501 4.540065 +H -0.862625 -6.791518 3.533956 +H -0.999755 -5.855255 5.027544 diff --git a/structures_3d/NVGBPTNZLWRQSY-UWVGGRQHSA-N.pdb b/structures_3d/NVGBPTNZLWRQSY-UWVGGRQHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..78da6fe694057a739dee088c42eb8264fc7a42eb --- /dev/null +++ b/structures_3d/NVGBPTNZLWRQSY-UWVGGRQHSA-N.pdb @@ -0,0 +1,63 @@ +HETATM 1 C1 UNL 1 3.385 0.592 -0.338 1.00 0.00 C +HETATM 2 C2 UNL 1 3.661 0.990 1.116 1.00 0.00 C +HETATM 3 C3 UNL 1 5.151 1.120 1.439 1.00 0.00 C +HETATM 4 N1 UNL 1 5.768 2.249 0.754 1.00 0.00 N +HETATM 5 C4 UNL 1 1.882 0.425 -0.589 1.00 0.00 C +HETATM 6 C5 UNL 1 1.559 -0.077 -2.005 1.00 0.00 C +HETATM 7 C6 UNL 1 0.033 -0.274 -2.173 1.00 0.00 C +HETATM 8 O1 UNL 1 -0.646 0.410 -2.936 1.00 0.00 O +HETATM 9 N2 UNL 1 -0.499 -1.283 -1.407 1.00 0.00 N +HETATM 10 C7 UNL 1 -1.910 -1.660 -1.475 1.00 0.00 C +HETATM 11 C8 UNL 1 -2.817 -0.657 -0.745 1.00 0.00 C +HETATM 12 C9 UNL 1 -2.487 -0.497 0.746 1.00 0.00 C +HETATM 13 C10 UNL 1 -3.320 0.590 1.436 1.00 0.00 C +HETATM 14 C11 UNL 1 -4.807 0.245 1.529 1.00 0.00 C +HETATM 15 N3 UNL 1 -5.533 1.270 2.271 1.00 0.00 N +HETATM 16 C12 UNL 1 -2.119 -3.078 -0.931 1.00 0.00 C +HETATM 17 O2 UNL 1 -3.179 -3.676 -0.845 1.00 0.00 O +HETATM 18 O3 UNL 1 -0.974 -3.669 -0.512 1.00 0.00 O +HETATM 19 N4 UNL 1 2.050 0.865 -3.031 1.00 0.00 N +HETATM 20 H1 UNL 1 3.787 1.354 -1.014 1.00 0.00 H +HETATM 21 H2 UNL 1 3.901 -0.349 -0.562 1.00 0.00 H +HETATM 22 H3 UNL 1 3.148 1.933 1.347 1.00 0.00 H +HETATM 23 H4 UNL 1 3.233 0.230 1.781 1.00 0.00 H +HETATM 24 H5 UNL 1 5.269 1.265 2.518 1.00 0.00 H +HETATM 25 H6 UNL 1 5.678 0.197 1.174 1.00 0.00 H +HETATM 26 H7 UNL 1 6.760 2.285 0.983 1.00 0.00 H +HETATM 27 H8 UNL 1 5.717 2.115 -0.256 1.00 0.00 H +HETATM 28 H9 UNL 1 1.477 -0.279 0.148 1.00 0.00 H +HETATM 29 H10 UNL 1 1.370 1.380 -0.407 1.00 0.00 H +HETATM 30 H11 UNL 1 2.041 -1.047 -2.178 1.00 0.00 H +HETATM 31 H12 UNL 1 0.117 -1.940 -0.937 1.00 0.00 H +HETATM 32 H13 UNL 1 -2.182 -1.692 -2.538 1.00 0.00 H +HETATM 33 H14 UNL 1 -3.858 -0.983 -0.855 1.00 0.00 H +HETATM 34 H15 UNL 1 -2.742 0.323 -1.231 1.00 0.00 H +HETATM 35 H16 UNL 1 -1.430 -0.227 0.859 1.00 0.00 H +HETATM 36 H17 UNL 1 -2.628 -1.449 1.269 1.00 0.00 H +HETATM 37 H18 UNL 1 -2.919 0.731 2.448 1.00 0.00 H +HETATM 38 H19 UNL 1 -3.187 1.543 0.909 1.00 0.00 H +HETATM 39 H20 UNL 1 -5.250 0.162 0.532 1.00 0.00 H +HETATM 40 H21 UNL 1 -4.942 -0.719 2.030 1.00 0.00 H +HETATM 41 H22 UNL 1 -5.414 2.173 1.812 1.00 0.00 H +HETATM 42 H23 UNL 1 -5.128 1.374 3.200 1.00 0.00 H +HETATM 43 H24 UNL 1 -1.274 -4.553 -0.207 1.00 0.00 H +HETATM 44 H25 UNL 1 1.549 1.749 -2.902 1.00 0.00 H +HETATM 45 H26 UNL 1 1.711 0.539 -3.940 1.00 0.00 H +CONECT 1 2 5 20 21 +CONECT 2 3 22 23 +CONECT 3 4 24 25 +CONECT 4 26 27 +CONECT 5 6 28 29 +CONECT 6 7 19 30 +CONECT 7 8 8 9 +CONECT 9 10 31 +CONECT 10 11 16 32 +CONECT 11 12 33 34 +CONECT 12 13 35 36 +CONECT 13 14 37 38 +CONECT 14 15 39 40 +CONECT 15 41 42 +CONECT 16 17 17 18 +CONECT 18 43 +CONECT 19 44 45 +END diff --git a/structures_3d/NVGBPTNZLWRQSY-UWVGGRQHSA-N.sdf b/structures_3d/NVGBPTNZLWRQSY-UWVGGRQHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4c5652be7376a0d0a0a8174e25af5d809b5f1178 --- /dev/null +++ b/structures_3d/NVGBPTNZLWRQSY-UWVGGRQHSA-N.sdf @@ -0,0 +1,94 @@ + + RDKit 3D + + 45 44 0 0 0 0 0 0 0 0999 V2000 + 3.3849 0.5925 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6610 0.9905 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1514 1.1204 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7675 2.2493 0.7537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8817 0.4252 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5589 -0.0773 -2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0331 -0.2742 -2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6462 0.4101 -2.9358 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4987 -1.2834 -1.4075 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9101 -1.6603 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8173 -0.6574 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4866 -0.4965 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3199 0.5895 1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8069 0.2451 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5333 1.2704 2.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1192 -3.0779 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1791 -3.6762 -0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9737 -3.6687 -0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0497 0.8650 -3.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7867 1.3544 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9008 -0.3490 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1481 1.9328 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2327 0.2301 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2690 1.2651 2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6776 0.1966 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7599 2.2846 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7170 2.1155 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4766 -0.2793 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3703 1.3799 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0408 -1.0470 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1171 -1.9399 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1824 -1.6918 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8581 -0.9834 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7415 0.3225 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4296 -0.2273 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6277 -1.4494 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9186 0.7310 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1868 1.5428 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2505 0.1624 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9423 -0.7191 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4144 2.1730 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1280 1.3744 3.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2741 -4.5526 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5488 1.7487 -2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7113 0.5389 -3.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 10 16 1 0 + 16 17 2 0 + 16 18 1 0 + 6 19 1 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 2 23 1 0 + 3 24 1 0 + 3 25 1 0 + 4 26 1 0 + 4 27 1 0 + 5 28 1 0 + 5 29 1 0 + 6 30 1 0 + 9 31 1 0 + 10 32 1 0 + 11 33 1 0 + 11 34 1 0 + 12 35 1 0 + 12 36 1 0 + 13 37 1 0 + 13 38 1 0 + 14 39 1 0 + 14 40 1 0 + 15 41 1 0 + 15 42 1 0 + 18 43 1 0 + 19 44 1 0 + 19 45 1 0 +M END diff --git a/structures_3d/NVGBPTNZLWRQSY-UWVGGRQHSA-N.xyz b/structures_3d/NVGBPTNZLWRQSY-UWVGGRQHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..465711fb4cc3fdded7e2525834f12f873240fc84 --- /dev/null +++ b/structures_3d/NVGBPTNZLWRQSY-UWVGGRQHSA-N.xyz @@ -0,0 +1,47 @@ +45 + +C 3.384927 0.592491 -0.337709 +C 3.661041 0.990457 1.116357 +C 5.151381 1.120361 1.438743 +N 5.767529 2.249275 0.753703 +C 1.881664 0.425184 -0.589424 +C 1.558943 -0.077289 -2.005107 +C 0.033054 -0.274173 -2.173140 +O -0.646238 0.410135 -2.935832 +N -0.498695 -1.283354 -1.407482 +C -1.910137 -1.660304 -1.475346 +C -2.817290 -0.657396 -0.744802 +C -2.486581 -0.496536 0.745889 +C -3.319873 0.589546 1.436105 +C -4.806855 0.245126 1.528854 +N -5.533271 1.270404 2.270984 +C -2.119194 -3.077910 -0.931307 +O -3.179069 -3.676219 -0.845073 +O -0.973708 -3.668688 -0.512222 +N 2.049686 0.865010 -3.030837 +H 3.786665 1.354357 -1.014037 +H 3.900796 -0.348963 -0.561798 +H 3.148108 1.932775 1.346985 +H 3.232660 0.230095 1.781446 +H 5.268975 1.265076 2.518160 +H 5.677635 0.196597 1.174153 +H 6.759918 2.284575 0.983078 +H 5.717046 2.115491 -0.255637 +H 1.476634 -0.279270 0.148066 +H 1.370333 1.379923 -0.407088 +H 2.040751 -1.046984 -2.177570 +H 0.117064 -1.939922 -0.936756 +H -2.182412 -1.691804 -2.537507 +H -3.858117 -0.983385 -0.854609 +H -2.741500 0.322532 -1.231475 +H -1.429630 -0.227262 0.858766 +H -2.627735 -1.449407 1.269257 +H -2.918645 0.730982 2.448089 +H -3.186780 1.542799 0.909187 +H -5.250490 0.162420 0.532185 +H -4.942317 -0.719116 2.030175 +H -5.414379 2.173032 1.811721 +H -5.127982 1.374390 3.200446 +H -1.274061 -4.552630 -0.206630 +H 1.548814 1.748700 -2.902040 +H 1.711336 0.538878 -3.939787 diff --git a/structures_3d/NWVVVBRKAWDGAB-UHFFFAOYSA-N.pdb b/structures_3d/NWVVVBRKAWDGAB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..515b793be2ea7923f2ab93f9a6da7815ccfe1e34 --- /dev/null +++ b/structures_3d/NWVVVBRKAWDGAB-UHFFFAOYSA-N.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 -2.925 0.300 -0.311 1.00 0.00 C +HETATM 2 O1 UNL 1 -1.971 -0.741 -0.144 1.00 0.00 O +HETATM 3 C2 UNL 1 -0.660 -0.365 -0.040 1.00 0.00 C +HETATM 4 C3 UNL 1 0.239 -1.424 0.123 1.00 0.00 C +HETATM 5 C4 UNL 1 1.611 -1.187 0.243 1.00 0.00 C +HETATM 6 C5 UNL 1 2.078 0.121 0.198 1.00 0.00 C +HETATM 7 C6 UNL 1 1.198 1.184 0.036 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.174 0.943 -0.083 1.00 0.00 C +HETATM 9 O2 UNL 1 3.406 0.406 0.309 1.00 0.00 O +HETATM 10 H1 UNL 1 -2.751 0.849 -1.242 1.00 0.00 H +HETATM 11 H2 UNL 1 -3.915 -0.161 -0.377 1.00 0.00 H +HETATM 12 H3 UNL 1 -2.929 0.975 0.552 1.00 0.00 H +HETATM 13 H4 UNL 1 -0.136 -2.445 0.158 1.00 0.00 H +HETATM 14 H5 UNL 1 2.286 -2.026 0.368 1.00 0.00 H +HETATM 15 H6 UNL 1 1.579 2.202 0.002 1.00 0.00 H +HETATM 16 H7 UNL 1 -0.831 1.796 -0.208 1.00 0.00 H +HETATM 17 H8 UNL 1 3.893 -0.428 0.416 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 +CONECT 3 4 8 8 +CONECT 4 5 5 13 +CONECT 5 6 14 +CONECT 6 7 7 9 +CONECT 7 8 15 +CONECT 8 16 +CONECT 9 17 +END diff --git a/structures_3d/NWVVVBRKAWDGAB-UHFFFAOYSA-N.sdf b/structures_3d/NWVVVBRKAWDGAB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c5f4a3eb9a1232fed19b6c4ea0bdad632c48b624 --- /dev/null +++ b/structures_3d/NWVVVBRKAWDGAB-UHFFFAOYSA-N.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -2.9249 0.3004 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9708 -0.7407 -0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6597 -0.3652 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2393 -1.4245 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6105 -1.1866 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0783 0.1211 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1984 1.1844 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1737 0.9429 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4065 0.4061 0.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7510 0.8493 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9149 -0.1612 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9289 0.9748 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1355 -2.4446 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2859 -2.0262 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5786 2.2016 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8312 1.7962 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8931 -0.4277 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 8 3 2 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 4 13 1 0 + 5 14 1 0 + 7 15 1 0 + 8 16 1 0 + 9 17 1 0 +M END diff --git a/structures_3d/NWVVVBRKAWDGAB-UHFFFAOYSA-N.xyz b/structures_3d/NWVVVBRKAWDGAB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5bfe244d6ff149f3fb8be3492e1594bfb2df3b75 --- /dev/null +++ b/structures_3d/NWVVVBRKAWDGAB-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C -2.924888 0.300355 -0.310968 +O -1.970779 -0.740735 -0.143548 +C -0.659681 -0.365173 -0.039849 +C 0.239303 -1.424481 0.123379 +C 1.610518 -1.186556 0.242667 +C 2.078324 0.121092 0.197560 +C 1.198414 1.184423 0.035941 +C -0.173716 0.942875 -0.083184 +O 3.406462 0.406058 0.309288 +H -2.751043 0.849307 -1.242376 +H -3.914903 -0.161155 -0.376825 +H -2.928896 0.974818 0.551689 +H -0.135501 -2.444629 0.157593 +H 2.285895 -2.026211 0.368361 +H 1.578642 2.201565 0.002476 +H -0.831215 1.796156 -0.208059 +H 3.893062 -0.427709 0.415855 diff --git a/structures_3d/NWWBPKVPRVOAOB-JHBMUIHZSA-N.pdb b/structures_3d/NWWBPKVPRVOAOB-JHBMUIHZSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6cc1f4771d6d79ef7838caa2c8084cc75f84b597 --- /dev/null +++ b/structures_3d/NWWBPKVPRVOAOB-JHBMUIHZSA-N.pdb @@ -0,0 +1,205 @@ +HETATM 1 C1 UNL 1 -2.900 -4.860 -2.350 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.906 -3.415 -2.108 1.00 0.00 N +HETATM 3 C2 UNL 1 -1.826 -2.718 -1.371 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.612 -1.632 -0.588 1.00 0.00 C +HETATM 5 N2 UNL 1 -3.750 -1.436 -1.462 1.00 0.00 N +HETATM 6 C4 UNL 1 -4.047 -2.610 -2.157 1.00 0.00 C +HETATM 7 O1 UNL 1 -5.152 -2.805 -2.601 1.00 0.00 O +HETATM 8 C5 UNL 1 -4.561 -0.245 -1.509 1.00 0.00 C +HETATM 9 N3 UNL 1 -2.839 -2.381 0.641 1.00 0.00 N +HETATM 10 C6 UNL 1 -3.873 -2.090 1.632 1.00 0.00 C +HETATM 11 N4 UNL 1 -4.357 -0.714 1.689 1.00 0.00 N +HETATM 12 C7 UNL 1 -5.638 -0.374 2.233 1.00 0.00 C +HETATM 13 C8 UNL 1 -5.595 1.210 2.255 1.00 0.00 C +HETATM 14 N5 UNL 1 -6.245 1.539 3.512 1.00 0.00 N +HETATM 15 C9 UNL 1 -6.499 0.394 4.261 1.00 0.00 C +HETATM 16 O2 UNL 1 -7.149 0.370 5.295 1.00 0.00 O +HETATM 17 N6 UNL 1 -5.911 -0.708 3.616 1.00 0.00 N +HETATM 18 C10 UNL 1 -6.041 -2.068 4.101 1.00 0.00 C +HETATM 19 C11 UNL 1 -6.215 2.852 4.138 1.00 0.00 C +HETATM 20 N7 UNL 1 -4.209 1.495 2.067 1.00 0.00 N +HETATM 21 C12 UNL 1 -3.491 0.326 2.025 1.00 0.00 C +HETATM 22 O3 UNL 1 -2.305 0.182 2.234 1.00 0.00 O +HETATM 23 C13 UNL 1 -3.542 2.817 2.094 1.00 0.00 C +HETATM 24 N8 UNL 1 -2.921 3.329 0.826 1.00 0.00 N +HETATM 25 C14 UNL 1 -3.642 3.583 -0.379 1.00 0.00 C +HETATM 26 C15 UNL 1 -2.464 4.089 -1.313 1.00 0.00 C +HETATM 27 N9 UNL 1 -2.665 5.522 -1.268 1.00 0.00 N +HETATM 28 C16 UNL 1 -3.952 5.840 -0.837 1.00 0.00 C +HETATM 29 O4 UNL 1 -4.477 6.934 -0.949 1.00 0.00 O +HETATM 30 N10 UNL 1 -4.577 4.668 -0.378 1.00 0.00 N +HETATM 31 C17 UNL 1 -5.992 4.462 -0.633 1.00 0.00 C +HETATM 32 C18 UNL 1 -1.679 6.523 -1.654 1.00 0.00 C +HETATM 33 N11 UNL 1 -1.273 3.673 -0.685 1.00 0.00 N +HETATM 34 C19 UNL 1 -1.713 2.833 0.352 1.00 0.00 C +HETATM 35 O5 UNL 1 -1.269 1.692 0.485 1.00 0.00 O +HETATM 36 C20 UNL 1 -0.102 3.254 -1.473 1.00 0.00 C +HETATM 37 N12 UNL 1 1.197 3.462 -0.787 1.00 0.00 N +HETATM 38 C21 UNL 1 2.275 3.930 -1.655 1.00 0.00 C +HETATM 39 C22 UNL 1 3.469 2.964 -1.346 1.00 0.00 C +HETATM 40 N13 UNL 1 4.225 3.711 -0.345 1.00 0.00 N +HETATM 41 C23 UNL 1 3.648 4.967 -0.151 1.00 0.00 C +HETATM 42 O6 UNL 1 3.776 5.707 0.821 1.00 0.00 O +HETATM 43 N14 UNL 1 2.772 5.218 -1.209 1.00 0.00 N +HETATM 44 C24 UNL 1 1.941 6.405 -1.227 1.00 0.00 C +HETATM 45 C25 UNL 1 5.100 3.126 0.665 1.00 0.00 C +HETATM 46 N15 UNL 1 2.752 1.822 -0.913 1.00 0.00 N +HETATM 47 C26 UNL 1 1.719 2.342 -0.122 1.00 0.00 C +HETATM 48 O7 UNL 1 1.504 2.002 1.024 1.00 0.00 O +HETATM 49 C27 UNL 1 3.378 0.549 -0.473 1.00 0.00 C +HETATM 50 N16 UNL 1 3.671 -0.457 -1.509 1.00 0.00 N +HETATM 51 C28 UNL 1 4.872 -0.471 -2.323 1.00 0.00 C +HETATM 52 C29 UNL 1 5.383 -1.953 -2.161 1.00 0.00 C +HETATM 53 N17 UNL 1 6.393 -1.800 -1.124 1.00 0.00 N +HETATM 54 C30 UNL 1 6.838 -0.472 -1.053 1.00 0.00 C +HETATM 55 O8 UNL 1 7.824 -0.084 -0.453 1.00 0.00 O +HETATM 56 N18 UNL 1 5.990 0.335 -1.846 1.00 0.00 N +HETATM 57 C31 UNL 1 6.577 1.354 -2.684 1.00 0.00 C +HETATM 58 C32 UNL 1 7.250 -2.910 -0.706 1.00 0.00 C +HETATM 59 N19 UNL 1 4.168 -2.665 -1.924 1.00 0.00 N +HETATM 60 C33 UNL 1 3.530 -1.773 -1.053 1.00 0.00 C +HETATM 61 O9 UNL 1 3.330 -2.012 0.145 1.00 0.00 O +HETATM 62 C34 UNL 1 4.259 -4.056 -1.398 1.00 0.00 C +HETATM 63 N20 UNL 1 2.998 -4.876 -1.265 1.00 0.00 N +HETATM 64 C35 UNL 1 2.850 -5.688 -0.094 1.00 0.00 C +HETATM 65 C36 UNL 1 1.764 -4.955 0.767 1.00 0.00 C +HETATM 66 N21 UNL 1 2.583 -4.397 1.822 1.00 0.00 N +HETATM 67 C37 UNL 1 3.795 -5.081 1.924 1.00 0.00 C +HETATM 68 O10 UNL 1 4.566 -5.050 2.870 1.00 0.00 O +HETATM 69 N22 UNL 1 3.969 -5.838 0.771 1.00 0.00 N +HETATM 70 C38 UNL 1 5.153 -6.597 0.415 1.00 0.00 C +HETATM 71 C39 UNL 1 2.046 -3.650 2.956 1.00 0.00 C +HETATM 72 N23 UNL 1 1.149 -4.115 -0.217 1.00 0.00 N +HETATM 73 C40 UNL 1 1.807 -4.173 -1.423 1.00 0.00 C +HETATM 74 O11 UNL 1 1.438 -3.670 -2.472 1.00 0.00 O +HETATM 75 C41 UNL 1 0.104 -3.181 0.102 1.00 0.00 C +HETATM 76 N24 UNL 1 -1.220 -3.559 -0.424 1.00 0.00 N +HETATM 77 C42 UNL 1 -2.133 -3.581 0.649 1.00 0.00 C +HETATM 78 O12 UNL 1 -2.284 -4.537 1.400 1.00 0.00 O +HETATM 79 H1 UNL 1 -3.873 -5.130 -2.774 1.00 0.00 H +HETATM 80 H2 UNL 1 -2.124 -5.110 -3.055 1.00 0.00 H +HETATM 81 H3 UNL 1 -2.790 -5.407 -1.401 1.00 0.00 H +HETATM 82 H4 UNL 1 -1.132 -2.307 -2.128 1.00 0.00 H +HETATM 83 H5 UNL 1 -1.996 -0.783 -0.380 1.00 0.00 H +HETATM 84 H6 UNL 1 -5.271 -0.297 -2.346 1.00 0.00 H +HETATM 85 H7 UNL 1 -5.169 -0.154 -0.602 1.00 0.00 H +HETATM 86 H8 UNL 1 -3.910 0.627 -1.663 1.00 0.00 H +HETATM 87 H9 UNL 1 -4.717 -2.756 1.436 1.00 0.00 H +HETATM 88 H10 UNL 1 -3.442 -2.350 2.616 1.00 0.00 H +HETATM 89 H11 UNL 1 -6.460 -0.728 1.602 1.00 0.00 H +HETATM 90 H12 UNL 1 -6.190 1.612 1.423 1.00 0.00 H +HETATM 91 H13 UNL 1 -6.371 -2.106 5.134 1.00 0.00 H +HETATM 92 H14 UNL 1 -6.721 -2.645 3.447 1.00 0.00 H +HETATM 93 H15 UNL 1 -5.061 -2.540 4.022 1.00 0.00 H +HETATM 94 H16 UNL 1 -7.006 2.910 4.895 1.00 0.00 H +HETATM 95 H17 UNL 1 -5.243 2.980 4.635 1.00 0.00 H +HETATM 96 H18 UNL 1 -6.361 3.647 3.401 1.00 0.00 H +HETATM 97 H19 UNL 1 -2.735 2.750 2.846 1.00 0.00 H +HETATM 98 H20 UNL 1 -4.272 3.548 2.388 1.00 0.00 H +HETATM 99 H21 UNL 1 -4.053 2.638 -0.795 1.00 0.00 H +HETATM 100 H22 UNL 1 -2.587 3.720 -2.341 1.00 0.00 H +HETATM 101 H23 UNL 1 -6.514 5.423 -0.578 1.00 0.00 H +HETATM 102 H24 UNL 1 -6.136 4.032 -1.630 1.00 0.00 H +HETATM 103 H25 UNL 1 -6.392 3.782 0.124 1.00 0.00 H +HETATM 104 H26 UNL 1 -1.230 6.939 -0.742 1.00 0.00 H +HETATM 105 H27 UNL 1 -2.189 7.334 -2.190 1.00 0.00 H +HETATM 106 H28 UNL 1 -0.904 6.092 -2.291 1.00 0.00 H +HETATM 107 H29 UNL 1 -0.115 3.795 -2.411 1.00 0.00 H +HETATM 108 H30 UNL 1 -0.236 2.201 -1.698 1.00 0.00 H +HETATM 109 H31 UNL 1 1.988 3.927 -2.699 1.00 0.00 H +HETATM 110 H32 UNL 1 4.046 2.799 -2.255 1.00 0.00 H +HETATM 111 H33 UNL 1 1.184 6.334 -0.444 1.00 0.00 H +HETATM 112 H34 UNL 1 2.577 7.279 -1.041 1.00 0.00 H +HETATM 113 H35 UNL 1 1.502 6.511 -2.233 1.00 0.00 H +HETATM 114 H36 UNL 1 5.603 3.900 1.256 1.00 0.00 H +HETATM 115 H37 UNL 1 4.507 2.522 1.369 1.00 0.00 H +HETATM 116 H38 UNL 1 5.879 2.518 0.179 1.00 0.00 H +HETATM 117 H39 UNL 1 2.659 0.109 0.225 1.00 0.00 H +HETATM 118 H40 UNL 1 4.276 0.702 0.125 1.00 0.00 H +HETATM 119 H41 UNL 1 4.681 -0.243 -3.374 1.00 0.00 H +HETATM 120 H42 UNL 1 5.831 -2.312 -3.108 1.00 0.00 H +HETATM 121 H43 UNL 1 7.414 1.824 -2.153 1.00 0.00 H +HETATM 122 H44 UNL 1 5.846 2.111 -2.971 1.00 0.00 H +HETATM 123 H45 UNL 1 6.975 0.908 -3.602 1.00 0.00 H +HETATM 124 H46 UNL 1 7.154 -3.733 -1.423 1.00 0.00 H +HETATM 125 H47 UNL 1 8.292 -2.577 -0.678 1.00 0.00 H +HETATM 126 H48 UNL 1 6.964 -3.226 0.299 1.00 0.00 H +HETATM 127 H49 UNL 1 4.896 -4.639 -2.056 1.00 0.00 H +HETATM 128 H50 UNL 1 4.778 -3.979 -0.442 1.00 0.00 H +HETATM 129 H51 UNL 1 2.483 -6.665 -0.426 1.00 0.00 H +HETATM 130 H52 UNL 1 1.042 -5.690 1.139 1.00 0.00 H +HETATM 131 H53 UNL 1 5.065 -7.616 0.819 1.00 0.00 H +HETATM 132 H54 UNL 1 5.274 -6.635 -0.668 1.00 0.00 H +HETATM 133 H55 UNL 1 6.046 -6.109 0.835 1.00 0.00 H +HETATM 134 H56 UNL 1 1.381 -2.859 2.632 1.00 0.00 H +HETATM 135 H57 UNL 1 2.872 -3.161 3.474 1.00 0.00 H +HETATM 136 H58 UNL 1 1.536 -4.328 3.658 1.00 0.00 H +HETATM 137 H59 UNL 1 0.390 -2.191 -0.276 1.00 0.00 H +HETATM 138 H60 UNL 1 0.022 -3.028 1.182 1.00 0.00 H +CONECT 1 2 79 80 81 +CONECT 2 3 6 +CONECT 3 4 76 82 +CONECT 4 5 9 83 +CONECT 5 6 8 +CONECT 6 7 7 +CONECT 8 84 85 86 +CONECT 9 10 77 +CONECT 10 11 87 88 +CONECT 11 12 21 +CONECT 12 13 17 89 +CONECT 13 14 20 90 +CONECT 14 15 19 +CONECT 15 16 16 17 +CONECT 17 18 +CONECT 18 91 92 93 +CONECT 19 94 95 96 +CONECT 20 21 23 +CONECT 21 22 22 +CONECT 23 24 97 98 +CONECT 24 25 34 +CONECT 25 26 30 99 +CONECT 26 27 33 100 +CONECT 27 28 32 +CONECT 28 29 29 30 +CONECT 30 31 +CONECT 31 101 102 103 +CONECT 32 104 105 106 +CONECT 33 34 36 +CONECT 34 35 35 +CONECT 36 37 107 108 +CONECT 37 38 47 +CONECT 38 39 43 109 +CONECT 39 40 46 110 +CONECT 40 41 45 +CONECT 41 42 42 43 +CONECT 43 44 +CONECT 44 111 112 113 +CONECT 45 114 115 116 +CONECT 46 47 49 +CONECT 47 48 48 +CONECT 49 50 117 118 +CONECT 50 51 60 +CONECT 51 52 56 119 +CONECT 52 53 59 120 +CONECT 53 54 58 +CONECT 54 55 55 56 +CONECT 56 57 +CONECT 57 121 122 123 +CONECT 58 124 125 126 +CONECT 59 60 62 +CONECT 60 61 61 +CONECT 62 63 127 128 +CONECT 63 64 73 +CONECT 64 65 69 129 +CONECT 65 66 72 130 +CONECT 66 67 71 +CONECT 67 68 68 69 +CONECT 69 70 +CONECT 70 131 132 133 +CONECT 71 134 135 136 +CONECT 72 73 75 +CONECT 73 74 74 +CONECT 75 76 137 138 +CONECT 76 77 +CONECT 77 78 78 +END diff --git a/structures_3d/NWWBPKVPRVOAOB-JHBMUIHZSA-N.sdf b/structures_3d/NWWBPKVPRVOAOB-JHBMUIHZSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..232ec924eeb23c519fd286c8cbebbcf9215c16ad --- /dev/null +++ b/structures_3d/NWWBPKVPRVOAOB-JHBMUIHZSA-N.sdf @@ -0,0 +1,293 @@ + + RDKit 3D + +138150 0 0 0 0 0 0 0 0999 V2000 + -2.8997 -4.8599 -2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9065 -3.4151 -2.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8261 -2.7184 -1.3713 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6120 -1.6321 -0.5881 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.7498 -1.4358 -1.4618 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0474 -2.6101 -2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1523 -2.8049 -2.6008 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5612 -0.2447 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8391 -2.3808 0.6415 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8731 -2.0895 1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3570 -0.7143 1.6889 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6383 -0.3741 2.2329 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.5953 1.2101 2.2546 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.2452 1.5391 3.5124 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4986 0.3935 4.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1493 0.3699 5.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9105 -0.7076 3.6165 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0415 -2.0676 4.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2149 2.8519 4.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2090 1.4949 2.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4912 0.3264 2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3049 0.1822 2.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5417 2.8168 2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9207 3.3292 0.8258 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6423 3.5828 -0.3788 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.4637 4.0886 -1.3130 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6649 5.5218 -1.2679 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9521 5.8400 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4768 6.9337 -0.9491 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5771 4.6678 -0.3782 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9923 4.4624 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6790 6.5234 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2735 3.6731 -0.6849 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 2.8331 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2690 1.6923 0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1017 3.2540 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1969 3.4619 -0.7872 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2749 3.9304 -1.6551 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4694 2.9643 -1.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.2255 3.7107 -0.3446 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6483 4.9666 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7759 5.7075 0.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7721 5.2184 -1.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9410 6.4047 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1001 3.1260 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7524 1.8224 -0.9134 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7186 2.3417 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5037 2.0025 1.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3780 0.5491 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6711 -0.4573 -1.5091 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8717 -0.4712 -2.3235 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.3830 -1.9533 -2.1608 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.3926 -1.7996 -1.1236 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8378 -0.4717 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8238 -0.0842 -0.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9902 0.3346 -1.8464 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5774 1.3537 -2.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2503 -2.9099 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1680 -2.6645 -1.9242 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5302 -1.7725 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3305 -2.0121 0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2591 -4.0563 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9983 -4.8760 -1.2646 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8496 -5.6884 -0.0936 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7642 -4.9547 0.7673 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5832 -4.3966 1.8219 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7952 -5.0808 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5665 -5.0497 2.8695 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9688 -5.8379 0.7713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1530 -6.5967 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0460 -3.6504 2.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1488 -4.1151 -0.2168 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8071 -4.1729 -1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4385 -3.6695 -2.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1040 -3.1806 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2201 -3.5593 -0.4244 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1334 -3.5809 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2845 -4.5367 1.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8730 -5.1302 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1239 -5.1105 -3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7902 -5.4068 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1316 -2.3066 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9963 -0.7832 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2709 -0.2971 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1693 -0.1536 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9098 0.6272 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7175 -2.7558 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4424 -2.3499 2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4599 -0.7278 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1903 1.6121 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3712 -2.1055 5.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7210 -2.6454 3.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0610 -2.5400 4.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0064 2.9098 4.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2429 2.9799 4.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3606 3.6474 3.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7347 2.7504 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2717 3.5480 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0525 2.6384 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5874 3.7205 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5145 5.4229 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1357 4.0319 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3921 3.7823 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2297 6.9386 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1893 7.3340 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9043 6.0917 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1149 3.7955 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2356 2.2014 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9878 3.9266 -2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0457 2.7986 -2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1842 6.3342 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5767 7.2793 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5017 6.5105 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6034 3.9004 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5069 2.5218 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8790 2.5183 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6587 0.1086 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2757 0.7023 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6814 -0.2433 -3.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8312 -2.3119 -3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4140 1.8237 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8457 2.1105 -2.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9753 0.9076 -3.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1540 -3.7328 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2920 -2.5775 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9645 -3.2264 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8963 -4.6386 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7784 -3.9789 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4826 -6.6645 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0422 -5.6898 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0655 -7.6159 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2743 -6.6346 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0457 -6.1088 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3807 -2.8587 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8723 -3.1606 3.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5361 -4.3279 3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3902 -2.1915 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0221 -3.0281 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 4 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 14 19 1 0 + 13 20 1 0 + 20 21 1 0 + 21 22 2 0 + 20 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 28 30 1 0 + 30 31 1 0 + 27 32 1 0 + 26 33 1 0 + 33 34 1 0 + 34 35 2 0 + 33 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 2 0 + 41 43 1 0 + 43 44 1 0 + 40 45 1 0 + 39 46 1 0 + 46 47 1 0 + 47 48 2 0 + 46 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 2 0 + 54 56 1 0 + 56 57 1 0 + 53 58 1 0 + 52 59 1 0 + 59 60 1 0 + 60 61 2 0 + 59 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 2 0 + 67 69 1 0 + 69 70 1 0 + 66 71 1 0 + 65 72 1 0 + 72 73 1 0 + 73 74 2 0 + 72 75 1 0 + 75 76 1 0 + 76 77 1 0 + 77 78 2 0 + 6 2 1 0 + 60 50 1 0 + 73 63 1 0 + 76 3 1 0 + 77 9 1 0 + 21 11 1 0 + 56 51 1 0 + 69 64 1 0 + 17 12 1 0 + 34 24 1 0 + 30 25 1 0 + 47 37 1 0 + 43 38 1 0 + 1 79 1 0 + 1 80 1 0 + 1 81 1 0 + 3 82 1 6 + 4 83 1 1 + 8 84 1 0 + 8 85 1 0 + 8 86 1 0 + 10 87 1 0 + 10 88 1 0 + 12 89 1 6 + 13 90 1 6 + 18 91 1 0 + 18 92 1 0 + 18 93 1 0 + 19 94 1 0 + 19 95 1 0 + 19 96 1 0 + 23 97 1 0 + 23 98 1 0 + 25 99 1 6 + 26100 1 6 + 31101 1 0 + 31102 1 0 + 31103 1 0 + 32104 1 0 + 32105 1 0 + 32106 1 0 + 36107 1 0 + 36108 1 0 + 38109 1 6 + 39110 1 6 + 44111 1 0 + 44112 1 0 + 44113 1 0 + 45114 1 0 + 45115 1 0 + 45116 1 0 + 49117 1 0 + 49118 1 0 + 51119 1 6 + 52120 1 6 + 57121 1 0 + 57122 1 0 + 57123 1 0 + 58124 1 0 + 58125 1 0 + 58126 1 0 + 62127 1 0 + 62128 1 0 + 64129 1 6 + 65130 1 1 + 70131 1 0 + 70132 1 0 + 70133 1 0 + 71134 1 0 + 71135 1 0 + 71136 1 0 + 75137 1 0 + 75138 1 0 +M END diff --git a/structures_3d/NWWBPKVPRVOAOB-JHBMUIHZSA-N.xyz b/structures_3d/NWWBPKVPRVOAOB-JHBMUIHZSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..85e1731c4ae6c256e00c46025a44d12ce8abaa16 --- /dev/null +++ b/structures_3d/NWWBPKVPRVOAOB-JHBMUIHZSA-N.xyz @@ -0,0 +1,140 @@ +138 + +C -2.899686 -4.859871 -2.350004 +N -2.906454 -3.415113 -2.107978 +C -1.826080 -2.718429 -1.371316 +C -2.612043 -1.632115 -0.588103 +N -3.749790 -1.435842 -1.461780 +C -4.047368 -2.610053 -2.156971 +O -5.152329 -2.804867 -2.600825 +C -4.561155 -0.244747 -1.508504 +N -2.839082 -2.380799 0.641473 +C -3.873131 -2.089523 1.632476 +N -4.356951 -0.714300 1.688912 +C -5.638342 -0.374143 2.232918 +C -5.595297 1.210063 2.254634 +N -6.245180 1.539062 3.512399 +C -6.498648 0.393529 4.261101 +O -7.149323 0.369916 5.295393 +N -5.910539 -0.707633 3.616494 +C -6.041479 -2.067643 4.100579 +C -6.214898 2.851913 4.137743 +N -4.209024 1.494872 2.066548 +C -3.491248 0.326377 2.024532 +O -2.304934 0.182238 2.234428 +C -3.541668 2.816828 2.094430 +N -2.920706 3.329222 0.825784 +C -3.642340 3.582815 -0.378750 +C -2.463720 4.088555 -1.312966 +N -2.664876 5.521806 -1.267873 +C -3.952123 5.840002 -0.837082 +O -4.476816 6.933719 -0.949057 +N -4.577146 4.667841 -0.378240 +C -5.992260 4.462442 -0.632516 +C -1.679037 6.523402 -1.653686 +N -1.273471 3.673103 -0.684859 +C -1.713143 2.833138 0.352214 +O -1.269010 1.692258 0.485500 +C -0.101663 3.254033 -1.473415 +N 1.196923 3.461906 -0.787192 +C 2.274883 3.930394 -1.655103 +C 3.469428 2.964317 -1.346215 +N 4.225483 3.710712 -0.344614 +C 3.648264 4.966647 -0.150573 +O 3.775901 5.707460 0.821023 +N 2.772053 5.218409 -1.208994 +C 1.941040 6.404662 -1.226557 +C 5.100072 3.126045 0.664950 +N 2.752378 1.822429 -0.913385 +C 1.718639 2.341691 -0.121697 +O 1.503662 2.002476 1.023625 +C 3.377992 0.549070 -0.472734 +N 3.671126 -0.457316 -1.509051 +C 4.871710 -0.471187 -2.323491 +C 5.382961 -1.953311 -2.160849 +N 6.392649 -1.799645 -1.123568 +C 6.837770 -0.471679 -1.053384 +O 7.823838 -0.084158 -0.453358 +N 5.990172 0.334616 -1.846373 +C 6.577393 1.353712 -2.684231 +C 7.250281 -2.909921 -0.705842 +N 4.167973 -2.664529 -1.924162 +C 3.530220 -1.772544 -1.053035 +O 3.330462 -2.012105 0.145004 +C 4.259071 -4.056311 -1.397903 +N 2.998284 -4.876000 -1.264593 +C 2.849612 -5.688355 -0.093561 +C 1.764207 -4.954720 0.767288 +N 2.583204 -4.396593 1.821915 +C 3.795157 -5.080812 1.923740 +O 4.566453 -5.049682 2.869514 +N 3.968776 -5.837871 0.771271 +C 5.152959 -6.596742 0.415241 +C 2.046002 -3.650398 2.956398 +N 1.148813 -4.115061 -0.216799 +C 1.807088 -4.172917 -1.423125 +O 1.438452 -3.669546 -2.472297 +C 0.103960 -3.180648 0.101764 +N -1.220139 -3.559275 -0.424352 +C -2.133415 -3.580895 0.648585 +O -2.284473 -4.536739 1.399843 +H -3.872960 -5.130173 -2.774229 +H -2.123941 -5.110477 -3.055128 +H -2.790198 -5.406805 -1.401211 +H -1.131649 -2.306564 -2.128426 +H -1.996315 -0.783175 -0.380461 +H -5.270923 -0.297081 -2.345793 +H -5.169275 -0.153556 -0.602116 +H -3.909776 0.627167 -1.662988 +H -4.717452 -2.755801 1.435580 +H -3.442450 -2.349930 2.616224 +H -6.459872 -0.727815 1.601861 +H -6.190302 1.612106 1.422673 +H -6.371219 -2.105518 5.134106 +H -6.721041 -2.645354 3.446568 +H -5.060969 -2.540026 4.021686 +H -7.006415 2.909779 4.895042 +H -5.242905 2.979948 4.634597 +H -6.360611 3.647445 3.401135 +H -2.734661 2.750388 2.845583 +H -4.271682 3.547995 2.387997 +H -4.052507 2.638406 -0.794520 +H -2.587365 3.720458 -2.340648 +H -6.514485 5.422854 -0.578239 +H -6.135719 4.031947 -1.630373 +H -6.392069 3.782330 0.124173 +H -1.229750 6.938575 -0.741563 +H -2.189260 7.333958 -2.190413 +H -0.904341 6.091691 -2.290968 +H -0.114940 3.795485 -2.410588 +H -0.235604 2.201360 -1.698451 +H 1.987764 3.926574 -2.699359 +H 4.045652 2.798591 -2.255277 +H 1.184218 6.334229 -0.444011 +H 2.576666 7.279300 -1.040612 +H 1.501732 6.510544 -2.233334 +H 5.603353 3.900399 1.256271 +H 4.506912 2.521770 1.368990 +H 5.879041 2.518267 0.179307 +H 2.658724 0.108584 0.225095 +H 4.275669 0.702288 0.125066 +H 4.681444 -0.243335 -3.374111 +H 5.831208 -2.311857 -3.108358 +H 7.414021 1.823694 -2.152789 +H 5.845725 2.110507 -2.970666 +H 6.975282 0.907584 -3.602324 +H 7.154040 -3.732799 -1.423398 +H 8.292020 -2.577469 -0.678363 +H 6.964452 -3.226350 0.298949 +H 4.896345 -4.638602 -2.056240 +H 4.778408 -3.978873 -0.442022 +H 2.482615 -6.664514 -0.425780 +H 1.042233 -5.689812 1.138624 +H 5.065453 -7.615854 0.818877 +H 5.274308 -6.634615 -0.667991 +H 6.045661 -6.108779 0.835423 +H 1.380697 -2.858712 2.632135 +H 2.872292 -3.160602 3.474398 +H 1.536060 -4.327877 3.657663 +H 0.390231 -2.191473 -0.276249 +H 0.022110 -3.028070 1.182221 diff --git a/structures_3d/NYNXGJIPFKBLNA-UHFFFAOYSA-N.pdb b/structures_3d/NYNXGJIPFKBLNA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b4260c72514e5504d8b92f20e09c47b30397413b --- /dev/null +++ b/structures_3d/NYNXGJIPFKBLNA-UHFFFAOYSA-N.pdb @@ -0,0 +1,107 @@ +HETATM 1 C1 UNL 1 -0.558 -1.464 3.464 1.00 0.00 C +HETATM 2 S1 UNL 1 -0.184 0.309 3.416 1.00 0.00 S +HETATM 3 C2 UNL 1 -1.590 0.886 2.393 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.390 0.498 0.931 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.378 1.193 -0.018 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.945 0.949 -1.481 1.00 0.00 C +HETATM 7 O1 UNL 1 -2.593 0.233 -2.245 1.00 0.00 O +HETATM 8 N1 UNL 1 -0.765 1.568 -1.846 1.00 0.00 N +HETATM 9 C6 UNL 1 -0.026 1.082 -2.996 1.00 0.00 C +HETATM 10 C7 UNL 1 0.859 -0.096 -2.564 1.00 0.00 C +HETATM 11 O2 UNL 1 0.670 -0.745 -1.536 1.00 0.00 O +HETATM 12 N2 UNL 1 1.921 -0.361 -3.397 1.00 0.00 N +HETATM 13 C8 UNL 1 2.735 -1.557 -3.228 1.00 0.00 C +HETATM 14 C9 UNL 1 3.801 -1.516 -2.120 1.00 0.00 C +HETATM 15 O3 UNL 1 4.850 -2.151 -2.224 1.00 0.00 O +HETATM 16 N3 UNL 1 3.455 -0.844 -0.970 1.00 0.00 N +HETATM 17 C10 UNL 1 4.257 -0.971 0.258 1.00 0.00 C +HETATM 18 C11 UNL 1 3.451 -0.486 1.473 1.00 0.00 C +HETATM 19 O4 UNL 1 3.830 -0.441 2.632 1.00 0.00 O +HETATM 20 O5 UNL 1 2.197 -0.080 1.165 1.00 0.00 O +HETATM 21 C12 UNL 1 5.573 -0.178 0.163 1.00 0.00 C +HETATM 22 C13 UNL 1 6.715 -0.863 0.881 1.00 0.00 C +HETATM 23 C14 UNL 1 7.462 -1.852 0.224 1.00 0.00 C +HETATM 24 C15 UNL 1 8.503 -2.507 0.884 1.00 0.00 C +HETATM 25 C16 UNL 1 8.795 -2.182 2.202 1.00 0.00 C +HETATM 26 C17 UNL 1 8.063 -1.209 2.873 1.00 0.00 C +HETATM 27 C18 UNL 1 7.025 -0.550 2.211 1.00 0.00 C +HETATM 28 O6 UNL 1 9.813 -2.852 2.814 1.00 0.00 O +HETATM 29 N4 UNL 1 -3.728 0.659 0.128 1.00 0.00 N +HETATM 30 C19 UNL 1 -4.680 1.280 0.901 1.00 0.00 C +HETATM 31 O7 UNL 1 -4.392 2.211 1.654 1.00 0.00 O +HETATM 32 C20 UNL 1 -6.098 0.649 0.866 1.00 0.00 C +HETATM 33 C21 UNL 1 -6.671 0.332 -0.526 1.00 0.00 C +HETATM 34 C22 UNL 1 -7.141 1.524 -1.391 1.00 0.00 C +HETATM 35 C23 UNL 1 -6.027 2.514 -1.725 1.00 0.00 C +HETATM 36 C24 UNL 1 -7.756 0.995 -2.692 1.00 0.00 C +HETATM 37 N5 UNL 1 -7.040 1.496 1.623 1.00 0.00 N +HETATM 38 H1 UNL 1 -0.439 -1.910 2.474 1.00 0.00 H +HETATM 39 H2 UNL 1 -1.575 -1.633 3.830 1.00 0.00 H +HETATM 40 H3 UNL 1 0.141 -1.955 4.147 1.00 0.00 H +HETATM 41 H4 UNL 1 -2.521 0.479 2.799 1.00 0.00 H +HETATM 42 H5 UNL 1 -1.628 1.976 2.492 1.00 0.00 H +HETATM 43 H6 UNL 1 -1.477 -0.589 0.812 1.00 0.00 H +HETATM 44 H7 UNL 1 -0.367 0.762 0.638 1.00 0.00 H +HETATM 45 H8 UNL 1 -2.391 2.276 0.151 1.00 0.00 H +HETATM 46 H9 UNL 1 -0.210 1.984 -1.108 1.00 0.00 H +HETATM 47 H10 UNL 1 -0.705 0.750 -3.787 1.00 0.00 H +HETATM 48 H11 UNL 1 0.600 1.903 -3.357 1.00 0.00 H +HETATM 49 H12 UNL 1 1.997 0.135 -4.276 1.00 0.00 H +HETATM 50 H13 UNL 1 3.250 -1.718 -4.181 1.00 0.00 H +HETATM 51 H14 UNL 1 2.077 -2.411 -3.034 1.00 0.00 H +HETATM 52 H15 UNL 1 2.454 -0.694 -0.820 1.00 0.00 H +HETATM 53 H16 UNL 1 4.432 -2.044 0.401 1.00 0.00 H +HETATM 54 H17 UNL 1 1.789 0.149 2.034 1.00 0.00 H +HETATM 55 H18 UNL 1 5.448 0.837 0.563 1.00 0.00 H +HETATM 56 H19 UNL 1 5.875 -0.034 -0.882 1.00 0.00 H +HETATM 57 H20 UNL 1 7.232 -2.124 -0.805 1.00 0.00 H +HETATM 58 H21 UNL 1 9.079 -3.272 0.371 1.00 0.00 H +HETATM 59 H22 UNL 1 8.279 -0.952 3.905 1.00 0.00 H +HETATM 60 H23 UNL 1 6.451 0.202 2.747 1.00 0.00 H +HETATM 61 H24 UNL 1 9.860 -2.558 3.738 1.00 0.00 H +HETATM 62 H25 UNL 1 -4.011 0.002 -0.593 1.00 0.00 H +HETATM 63 H26 UNL 1 -5.990 -0.296 1.415 1.00 0.00 H +HETATM 64 H27 UNL 1 -5.955 -0.264 -1.103 1.00 0.00 H +HETATM 65 H28 UNL 1 -7.537 -0.328 -0.376 1.00 0.00 H +HETATM 66 H29 UNL 1 -7.931 2.067 -0.857 1.00 0.00 H +HETATM 67 H30 UNL 1 -5.686 3.047 -0.833 1.00 0.00 H +HETATM 68 H31 UNL 1 -5.167 2.011 -2.180 1.00 0.00 H +HETATM 69 H32 UNL 1 -6.381 3.274 -2.431 1.00 0.00 H +HETATM 70 H33 UNL 1 -8.144 1.817 -3.303 1.00 0.00 H +HETATM 71 H34 UNL 1 -7.016 0.449 -3.288 1.00 0.00 H +HETATM 72 H35 UNL 1 -8.589 0.316 -2.481 1.00 0.00 H +HETATM 73 H36 UNL 1 -6.516 1.962 2.369 1.00 0.00 H +HETATM 74 H37 UNL 1 -7.739 0.911 2.075 1.00 0.00 H +CONECT 1 2 38 39 40 +CONECT 2 3 +CONECT 3 4 41 42 +CONECT 4 5 43 44 +CONECT 5 6 29 45 +CONECT 6 7 7 8 +CONECT 8 9 46 +CONECT 9 10 47 48 +CONECT 10 11 11 12 +CONECT 12 13 49 +CONECT 13 14 50 51 +CONECT 14 15 15 16 +CONECT 16 17 52 +CONECT 17 18 21 53 +CONECT 18 19 19 20 +CONECT 20 54 +CONECT 21 22 55 56 +CONECT 22 23 27 27 +CONECT 23 24 24 57 +CONECT 24 25 58 +CONECT 25 26 26 28 +CONECT 26 27 59 +CONECT 27 60 +CONECT 28 61 +CONECT 29 30 62 +CONECT 30 31 31 32 +CONECT 32 33 37 63 +CONECT 33 34 64 65 +CONECT 34 35 36 66 +CONECT 35 67 68 69 +CONECT 36 70 71 72 +CONECT 37 73 74 +END diff --git a/structures_3d/NYNXGJIPFKBLNA-UHFFFAOYSA-N.sdf b/structures_3d/NYNXGJIPFKBLNA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9433fb9b0c3fd2d316182e5b0be36518062f2c90 --- /dev/null +++ b/structures_3d/NYNXGJIPFKBLNA-UHFFFAOYSA-N.sdf @@ -0,0 +1,153 @@ + + RDKit 3D + + 74 74 0 0 0 0 0 0 0 0999 V2000 + -0.5582 -1.4639 3.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1837 0.3089 3.4156 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5896 0.8858 2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3896 0.4984 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3777 1.1925 -0.0178 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9450 0.9487 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5930 0.2332 -2.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7648 1.5681 -1.8457 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0260 1.0819 -2.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8595 -0.0962 -2.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6704 -0.7453 -1.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9214 -0.3605 -3.3972 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7349 -1.5573 -3.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8009 -1.5158 -2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8497 -2.1510 -2.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4546 -0.8443 -0.9697 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2573 -0.9706 0.2579 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4506 -0.4855 1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8296 -0.4409 2.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1968 -0.0802 1.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5729 -0.1777 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7152 -0.8633 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4620 -1.8524 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5032 -2.5071 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7945 -2.1823 2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0631 -1.2092 2.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0249 -0.5495 2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8130 -2.8518 2.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7284 0.6590 0.1281 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6797 1.2798 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3916 2.2110 1.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0978 0.6490 0.8656 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.6708 0.3323 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1410 1.5245 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0265 2.5145 -1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7559 0.9946 -2.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0401 1.4959 1.6225 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4394 -1.9103 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5748 -1.6326 3.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1406 -1.9554 4.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5211 0.4789 2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6275 1.9759 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4769 -0.5893 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3672 0.7617 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3914 2.2760 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2102 1.9839 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7051 0.7496 -3.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6000 1.9028 -3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9975 0.1354 -4.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2499 -1.7176 -4.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0775 -2.4113 -3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4539 -0.6939 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4317 -2.0443 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7889 0.1494 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4476 0.8375 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8746 -0.0340 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2319 -2.1240 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0787 -3.2717 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2793 -0.9525 3.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4507 0.2021 2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8597 -2.5577 3.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0105 0.0024 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9904 -0.2963 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9551 -0.2640 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5374 -0.3277 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9314 2.0667 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6864 3.0474 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1674 2.0107 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3811 3.2743 -2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1436 1.8165 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0160 0.4491 -3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5894 0.3163 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5159 1.9616 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7394 0.9111 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 17 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 25 28 1 0 + 5 29 1 0 + 29 30 1 0 + 30 31 2 0 + 30 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 34 36 1 0 + 32 37 1 0 + 27 22 2 0 + 1 38 1 0 + 1 39 1 0 + 1 40 1 0 + 3 41 1 0 + 3 42 1 0 + 4 43 1 0 + 4 44 1 0 + 5 45 1 1 + 8 46 1 0 + 9 47 1 0 + 9 48 1 0 + 12 49 1 0 + 13 50 1 0 + 13 51 1 0 + 16 52 1 0 + 17 53 1 1 + 20 54 1 0 + 21 55 1 0 + 21 56 1 0 + 23 57 1 0 + 24 58 1 0 + 26 59 1 0 + 27 60 1 0 + 28 61 1 0 + 29 62 1 0 + 32 63 1 1 + 33 64 1 0 + 33 65 1 0 + 34 66 1 0 + 35 67 1 0 + 35 68 1 0 + 35 69 1 0 + 36 70 1 0 + 36 71 1 0 + 36 72 1 0 + 37 73 1 0 + 37 74 1 0 +M END diff --git a/structures_3d/NYNXGJIPFKBLNA-UHFFFAOYSA-N.xyz b/structures_3d/NYNXGJIPFKBLNA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9a4a534cc95c49067187165b8925c3169d9a5afc --- /dev/null +++ b/structures_3d/NYNXGJIPFKBLNA-UHFFFAOYSA-N.xyz @@ -0,0 +1,76 @@ +74 + +C -0.558212 -1.463862 3.464468 +S -0.183745 0.308908 3.415562 +C -1.589626 0.885806 2.393360 +C -1.389598 0.498399 0.931259 +C -2.377724 1.192516 -0.017830 +C -1.944970 0.948672 -1.481135 +O -2.592979 0.233170 -2.244836 +N -0.764765 1.568115 -1.845722 +C -0.026043 1.081851 -2.996252 +C 0.859469 -0.096237 -2.564334 +O 0.670386 -0.745270 -1.536085 +N 1.921394 -0.360507 -3.397161 +C 2.734910 -1.557326 -3.228273 +C 3.800882 -1.515848 -2.120350 +O 4.849723 -2.151016 -2.223845 +N 3.454611 -0.844350 -0.969654 +C 4.257315 -0.970582 0.257902 +C 3.450579 -0.485521 1.473079 +O 3.829633 -0.440865 2.631636 +O 2.196817 -0.080152 1.165237 +C 5.572928 -0.177701 0.163245 +C 6.715244 -0.863343 0.880880 +C 7.461964 -1.852394 0.224249 +C 8.503194 -2.507060 0.883613 +C 8.794520 -2.182319 2.201773 +C 8.063124 -1.209165 2.872758 +C 7.024875 -0.549540 2.210576 +O 9.812992 -2.851806 2.813951 +N -3.728399 0.659031 0.128101 +C -4.679660 1.279783 0.900684 +O -4.391592 2.210990 1.654144 +C -6.097842 0.649022 0.865639 +C -6.670765 0.332342 -0.525950 +C -7.140957 1.524476 -1.390677 +C -6.026517 2.514467 -1.724888 +C -7.755896 0.994583 -2.691662 +N -7.040100 1.495854 1.622537 +H -0.439441 -1.910291 2.473914 +H -1.574841 -1.632579 3.829705 +H 0.140630 -1.955427 4.146727 +H -2.521128 0.478875 2.799115 +H -1.627535 1.975949 2.492059 +H -1.476944 -0.589288 0.811639 +H -0.367169 0.761670 0.638376 +H -2.391393 2.275953 0.151002 +H -0.210197 1.983911 -1.107874 +H -0.705073 0.749585 -3.786590 +H 0.600048 1.902821 -3.356554 +H 1.997481 0.135446 -4.275746 +H 3.249940 -1.717578 -4.181388 +H 2.077450 -2.411335 -3.033795 +H 2.453868 -0.693859 -0.819943 +H 4.431650 -2.044251 0.401414 +H 1.788949 0.149404 2.033798 +H 5.447625 0.837469 0.562531 +H 5.874639 -0.034020 -0.882474 +H 7.231913 -2.123993 -0.804901 +H 9.078742 -3.271655 0.370685 +H 8.279279 -0.952490 3.904505 +H 6.450700 0.202101 2.747050 +H 9.859741 -2.557738 3.737584 +H -4.010547 0.002371 -0.592914 +H -5.990389 -0.296320 1.414845 +H -5.955119 -0.263995 -1.103101 +H -7.537359 -0.327654 -0.375783 +H -7.931407 2.066743 -0.856777 +H -5.686420 3.047439 -0.832675 +H -5.167400 2.010691 -2.180371 +H -6.381104 3.274260 -2.430518 +H -8.143638 1.816543 -3.303236 +H -7.016043 0.449116 -3.287701 +H -8.589425 0.316263 -2.481072 +H -6.515875 1.961637 2.369272 +H -7.739378 0.911103 2.074800 diff --git a/structures_3d/NYYLZXREFNYPKB-UHFFFAOYSA-N.pdb b/structures_3d/NYYLZXREFNYPKB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..683864e360ae01e0a9e6405506f0036d3414368e --- /dev/null +++ b/structures_3d/NYYLZXREFNYPKB-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 -3.529 1.025 -0.616 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.456 -0.030 -0.792 1.00 0.00 C +HETATM 3 O1 UNL 1 -1.230 0.483 -0.301 1.00 0.00 O +HETATM 4 P1 UNL 1 0.023 -0.531 -0.240 1.00 0.00 P +HETATM 5 O2 UNL 1 0.163 -1.418 -1.438 1.00 0.00 O +HETATM 6 C3 UNL 1 -0.171 -1.383 1.311 1.00 0.00 C +HETATM 7 O3 UNL 1 1.265 0.468 0.002 1.00 0.00 O +HETATM 8 C4 UNL 1 2.568 -0.060 -0.182 1.00 0.00 C +HETATM 9 C5 UNL 1 3.579 0.982 0.247 1.00 0.00 C +HETATM 10 H1 UNL 1 -3.636 1.293 0.440 1.00 0.00 H +HETATM 11 H2 UNL 1 -3.261 1.941 -1.152 1.00 0.00 H +HETATM 12 H3 UNL 1 -4.493 0.667 -0.988 1.00 0.00 H +HETATM 13 H4 UNL 1 -2.726 -0.936 -0.242 1.00 0.00 H +HETATM 14 H5 UNL 1 -2.344 -0.279 -1.852 1.00 0.00 H +HETATM 15 H6 UNL 1 -0.267 -0.671 2.135 1.00 0.00 H +HETATM 16 H7 UNL 1 -1.064 -2.014 1.297 1.00 0.00 H +HETATM 17 H8 UNL 1 0.692 -2.024 1.511 1.00 0.00 H +HETATM 18 H9 UNL 1 2.686 -0.969 0.416 1.00 0.00 H +HETATM 19 H10 UNL 1 2.709 -0.309 -1.238 1.00 0.00 H +HETATM 20 H11 UNL 1 3.433 1.251 1.299 1.00 0.00 H +HETATM 21 H12 UNL 1 3.458 1.901 -0.336 1.00 0.00 H +HETATM 22 H13 UNL 1 4.600 0.613 0.116 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 13 14 +CONECT 3 4 +CONECT 4 5 5 6 7 +CONECT 6 15 16 17 +CONECT 7 8 +CONECT 8 9 18 19 +CONECT 9 20 21 22 +END diff --git a/structures_3d/NYYLZXREFNYPKB-UHFFFAOYSA-N.sdf b/structures_3d/NYYLZXREFNYPKB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8719d73077052fd2795745651d1a0c1c588dda99 --- /dev/null +++ b/structures_3d/NYYLZXREFNYPKB-UHFFFAOYSA-N.sdf @@ -0,0 +1,48 @@ + + RDKit 3D + + 22 21 0 0 0 0 0 0 0 0999 V2000 + -3.5291 1.0246 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4563 -0.0298 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2298 0.4827 -0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0226 -0.5311 -0.2395 P 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1630 -1.4181 -1.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1709 -1.3832 1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2651 0.4678 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5675 -0.0598 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5792 0.9822 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6356 1.2933 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2612 1.9410 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4931 0.6668 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7257 -0.9364 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3436 -0.2787 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2668 -0.6710 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0642 -2.0135 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6922 -2.0240 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6865 -0.9687 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7090 -0.3088 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4328 1.2511 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4583 1.9009 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6000 0.6126 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 6 15 1 0 + 6 16 1 0 + 6 17 1 0 + 8 18 1 0 + 8 19 1 0 + 9 20 1 0 + 9 21 1 0 + 9 22 1 0 +M END diff --git a/structures_3d/NYYLZXREFNYPKB-UHFFFAOYSA-N.xyz b/structures_3d/NYYLZXREFNYPKB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..892d892a31cba117103318165072155793f0c6d9 --- /dev/null +++ b/structures_3d/NYYLZXREFNYPKB-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C -3.529091 1.024599 -0.616307 +C -2.456350 -0.029849 -0.792448 +O -1.229819 0.482707 -0.301034 +P 0.022604 -0.531086 -0.239541 +O 0.162990 -1.418146 -1.438332 +C -0.170871 -1.383215 1.310737 +O 1.265138 0.467821 0.002158 +C 2.567549 -0.059818 -0.181970 +C 3.579213 0.982180 0.247490 +H -3.635576 1.293331 0.439892 +H -3.261168 1.941012 -1.152496 +H -4.493124 0.666838 -0.988484 +H -2.725678 -0.936366 -0.241715 +H -2.343603 -0.278706 -1.852247 +H -0.266811 -0.670977 2.135129 +H -1.064178 -2.013509 1.297286 +H 0.692192 -2.023974 1.510729 +H 2.686469 -0.968672 0.415910 +H 2.708969 -0.308807 -1.238293 +H 3.432805 1.251126 1.298845 +H 3.458293 1.900929 -0.335927 +H 4.600048 0.612580 0.116497 diff --git a/structures_3d/NZDWFEYOBDDIQQ-UHFFFAOYSA-N.pdb b/structures_3d/NZDWFEYOBDDIQQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..65368401d576355f36676fd83f4c43a2830feb8e --- /dev/null +++ b/structures_3d/NZDWFEYOBDDIQQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,91 @@ +HETATM 1 C1 UNL 1 6.506 3.069 -0.827 1.00 0.00 C +HETATM 2 N1 UNL 1 6.565 2.001 0.176 1.00 0.00 N +HETATM 3 C2 UNL 1 7.956 1.785 0.579 1.00 0.00 C +HETATM 4 C3 UNL 1 5.944 0.774 -0.360 1.00 0.00 C +HETATM 5 C4 UNL 1 5.718 -0.301 0.712 1.00 0.00 C +HETATM 6 C5 UNL 1 5.036 -1.564 0.166 1.00 0.00 C +HETATM 7 N2 UNL 1 3.693 -1.398 -0.392 1.00 0.00 N +HETATM 8 C6 UNL 1 2.704 -0.986 0.607 1.00 0.00 C +HETATM 9 C7 UNL 1 1.252 -1.007 0.069 1.00 0.00 C +HETATM 10 C8 UNL 1 1.047 -0.031 -1.114 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.416 -0.030 -1.583 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.268 -1.017 -0.750 1.00 0.00 C +HETATM 13 C11 UNL 1 -0.627 -2.422 -0.877 1.00 0.00 C +HETATM 14 C12 UNL 1 0.830 -2.419 -0.396 1.00 0.00 C +HETATM 15 C13 UNL 1 -1.171 -0.590 0.732 1.00 0.00 C +HETATM 16 C14 UNL 1 0.288 -0.581 1.205 1.00 0.00 C +HETATM 17 C15 UNL 1 -2.731 -1.082 -1.253 1.00 0.00 C +HETATM 18 N3 UNL 1 -3.425 0.208 -1.205 1.00 0.00 N +HETATM 19 C16 UNL 1 -4.422 0.293 -0.133 1.00 0.00 C +HETATM 20 C17 UNL 1 -5.744 -0.381 -0.504 1.00 0.00 C +HETATM 21 C18 UNL 1 -6.742 -0.509 0.661 1.00 0.00 C +HETATM 22 N4 UNL 1 -7.339 0.691 1.254 1.00 0.00 N +HETATM 23 C19 UNL 1 -7.843 1.648 0.278 1.00 0.00 C +HETATM 24 C20 UNL 1 -6.516 1.333 2.271 1.00 0.00 C +HETATM 25 H1 UNL 1 5.467 3.285 -1.101 1.00 0.00 H +HETATM 26 H2 UNL 1 6.920 4.000 -0.424 1.00 0.00 H +HETATM 27 H3 UNL 1 7.058 2.811 -1.739 1.00 0.00 H +HETATM 28 H4 UNL 1 8.570 1.399 -0.242 1.00 0.00 H +HETATM 29 H5 UNL 1 8.405 2.722 0.929 1.00 0.00 H +HETATM 30 H6 UNL 1 8.024 1.090 1.421 1.00 0.00 H +HETATM 31 H7 UNL 1 6.541 0.364 -1.184 1.00 0.00 H +HETATM 32 H8 UNL 1 4.965 1.042 -0.777 1.00 0.00 H +HETATM 33 H9 UNL 1 6.680 -0.615 1.132 1.00 0.00 H +HETATM 34 H10 UNL 1 5.139 0.115 1.545 1.00 0.00 H +HETATM 35 H11 UNL 1 5.005 -2.323 0.958 1.00 0.00 H +HETATM 36 H12 UNL 1 5.670 -1.988 -0.623 1.00 0.00 H +HETATM 37 H13 UNL 1 3.707 -0.729 -1.158 1.00 0.00 H +HETATM 38 H14 UNL 1 2.765 -1.655 1.475 1.00 0.00 H +HETATM 39 H15 UNL 1 2.933 0.027 0.959 1.00 0.00 H +HETATM 40 H16 UNL 1 1.338 0.986 -0.824 1.00 0.00 H +HETATM 41 H17 UNL 1 1.686 -0.304 -1.963 1.00 0.00 H +HETATM 42 H18 UNL 1 -0.813 0.989 -1.506 1.00 0.00 H +HETATM 43 H19 UNL 1 -0.456 -0.297 -2.647 1.00 0.00 H +HETATM 44 H20 UNL 1 -0.662 -2.763 -1.920 1.00 0.00 H +HETATM 45 H21 UNL 1 -1.198 -3.157 -0.296 1.00 0.00 H +HETATM 46 H22 UNL 1 1.474 -2.773 -1.210 1.00 0.00 H +HETATM 47 H23 UNL 1 0.945 -3.140 0.423 1.00 0.00 H +HETATM 48 H24 UNL 1 -1.755 -1.270 1.364 1.00 0.00 H +HETATM 49 H25 UNL 1 -1.593 0.412 0.879 1.00 0.00 H +HETATM 50 H26 UNL 1 0.392 -1.253 2.067 1.00 0.00 H +HETATM 51 H27 UNL 1 0.546 0.423 1.567 1.00 0.00 H +HETATM 52 H28 UNL 1 -2.722 -1.413 -2.300 1.00 0.00 H +HETATM 53 H29 UNL 1 -3.280 -1.859 -0.705 1.00 0.00 H +HETATM 54 H30 UNL 1 -3.883 0.380 -2.100 1.00 0.00 H +HETATM 55 H31 UNL 1 -4.602 1.359 0.032 1.00 0.00 H +HETATM 56 H32 UNL 1 -4.027 -0.110 0.806 1.00 0.00 H +HETATM 57 H33 UNL 1 -6.208 0.148 -1.346 1.00 0.00 H +HETATM 58 H34 UNL 1 -5.547 -1.398 -0.866 1.00 0.00 H +HETATM 59 H35 UNL 1 -7.578 -1.114 0.286 1.00 0.00 H +HETATM 60 H36 UNL 1 -6.293 -1.126 1.450 1.00 0.00 H +HETATM 61 H37 UNL 1 -8.440 2.422 0.774 1.00 0.00 H +HETATM 62 H38 UNL 1 -8.507 1.155 -0.441 1.00 0.00 H +HETATM 63 H39 UNL 1 -7.039 2.146 -0.275 1.00 0.00 H +HETATM 64 H40 UNL 1 -7.107 2.074 2.820 1.00 0.00 H +HETATM 65 H41 UNL 1 -5.645 1.847 1.858 1.00 0.00 H +HETATM 66 H42 UNL 1 -6.169 0.605 3.013 1.00 0.00 H +CONECT 1 2 25 26 27 +CONECT 2 3 4 +CONECT 3 28 29 30 +CONECT 4 5 31 32 +CONECT 5 6 33 34 +CONECT 6 7 35 36 +CONECT 7 8 37 +CONECT 8 9 38 39 +CONECT 9 10 14 16 +CONECT 10 11 40 41 +CONECT 11 12 42 43 +CONECT 12 13 15 17 +CONECT 13 14 44 45 +CONECT 14 46 47 +CONECT 15 16 48 49 +CONECT 16 50 51 +CONECT 17 18 52 53 +CONECT 18 19 54 +CONECT 19 20 55 56 +CONECT 20 21 57 58 +CONECT 21 22 59 60 +CONECT 22 23 24 +CONECT 23 61 62 63 +CONECT 24 64 65 66 +END diff --git a/structures_3d/NZDWFEYOBDDIQQ-UHFFFAOYSA-N.sdf b/structures_3d/NZDWFEYOBDDIQQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c4553f98c2e1643a698f9248b4ae21c3fa5def42 --- /dev/null +++ b/structures_3d/NZDWFEYOBDDIQQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,138 @@ + + RDKit 3D + + 66 67 0 0 0 0 0 0 0 0999 V2000 + 6.5059 3.0689 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5649 2.0006 0.1756 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9562 1.7851 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9436 0.7744 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7178 -0.3006 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0358 -1.5637 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6928 -1.3983 -0.3916 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7040 -0.9862 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2518 -1.0068 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0471 -0.0314 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4157 -0.0304 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2679 -1.0172 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6268 -2.4223 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8300 -2.4186 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1707 -0.5899 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2881 -0.5812 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7306 -1.0821 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4246 0.2081 -1.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4225 0.2930 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7440 -0.3806 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7420 -0.5087 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3390 0.6910 1.2544 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8428 1.6480 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5161 1.3325 2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4670 3.2853 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9198 4.0003 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0577 2.8111 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5699 1.3991 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4046 2.7219 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0240 1.0900 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5408 0.3639 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9653 1.0419 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6800 -0.6149 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1387 0.1151 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0049 -2.3226 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6697 -1.9876 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7069 -0.7290 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7652 -1.6554 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9332 0.0266 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3379 0.9863 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6859 -0.3041 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8128 0.9894 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4557 -0.2966 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6625 -2.7626 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1979 -3.1574 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4740 -2.7729 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9447 -3.1396 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7553 -1.2695 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5927 0.4117 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3920 -1.2530 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5459 0.4226 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7215 -1.4130 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2796 -1.8589 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8834 0.3805 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6024 1.3590 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0268 -0.1100 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2083 0.1476 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5474 -1.3978 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5785 -1.1143 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2926 -1.1257 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4398 2.4219 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5069 1.1554 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0386 2.1457 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1075 2.0742 2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6446 1.8466 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1688 0.6052 3.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 12 15 1 0 + 15 16 1 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 22 24 1 0 + 14 9 1 0 + 16 9 1 0 + 1 25 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 0 + 3 29 1 0 + 3 30 1 0 + 4 31 1 0 + 4 32 1 0 + 5 33 1 0 + 5 34 1 0 + 6 35 1 0 + 6 36 1 0 + 7 37 1 0 + 8 38 1 0 + 8 39 1 0 + 10 40 1 0 + 10 41 1 0 + 11 42 1 0 + 11 43 1 0 + 13 44 1 0 + 13 45 1 0 + 14 46 1 0 + 14 47 1 0 + 15 48 1 0 + 15 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 17 53 1 0 + 18 54 1 0 + 19 55 1 0 + 19 56 1 0 + 20 57 1 0 + 20 58 1 0 + 21 59 1 0 + 21 60 1 0 + 23 61 1 0 + 23 62 1 0 + 23 63 1 0 + 24 64 1 0 + 24 65 1 0 + 24 66 1 0 +M END diff --git a/structures_3d/NZDWFEYOBDDIQQ-UHFFFAOYSA-N.xyz b/structures_3d/NZDWFEYOBDDIQQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b26df0e8f56007911ff093ef8587178481382354 --- /dev/null +++ b/structures_3d/NZDWFEYOBDDIQQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,68 @@ +66 + +C 6.505923 3.068911 -0.827060 +N 6.564949 2.000589 0.175590 +C 7.956170 1.785065 0.579336 +C 5.943574 0.774417 -0.359788 +C 5.717797 -0.300564 0.711592 +C 5.035769 -1.563732 0.165943 +N 3.692819 -1.398331 -0.391613 +C 2.704024 -0.986185 0.606859 +C 1.251810 -1.006756 0.069413 +C 1.047139 -0.031353 -1.114288 +C -0.415717 -0.030374 -1.583181 +C -1.267909 -1.017203 -0.749602 +C -0.626760 -2.422264 -0.877427 +C 0.829994 -2.418646 -0.396306 +C -1.170734 -0.589892 0.731778 +C 0.288080 -0.581200 1.205345 +C -2.730581 -1.082143 -1.252578 +N -3.424591 0.208079 -1.205272 +C -4.422477 0.292988 -0.132560 +C -5.744022 -0.380599 -0.503903 +C -6.742034 -0.508664 0.660635 +N -7.338969 0.690960 1.254391 +C -7.842799 1.647968 0.278124 +C -6.516079 1.332549 2.270861 +H 5.467002 3.285273 -1.100841 +H 6.919772 4.000294 -0.423847 +H 7.057691 2.811126 -1.738636 +H 8.569862 1.399097 -0.242266 +H 8.404567 2.721939 0.929173 +H 8.023970 1.090016 1.421399 +H 6.540827 0.363943 -1.184440 +H 4.965348 1.041853 -0.777368 +H 6.679958 -0.614927 1.132306 +H 5.138660 0.115132 1.544580 +H 5.004870 -2.322611 0.957828 +H 5.669738 -1.987578 -0.622501 +H 3.706870 -0.729024 -1.158073 +H 2.765189 -1.655410 1.474755 +H 2.933220 0.026561 0.959421 +H 1.337888 0.986275 -0.823639 +H 1.685891 -0.304121 -1.963075 +H -0.812766 0.989439 -1.506274 +H -0.455691 -0.296609 -2.646988 +H -0.662499 -2.762574 -1.920431 +H -1.197902 -3.157354 -0.295765 +H 1.474044 -2.772887 -1.210040 +H 0.944696 -3.139558 0.422910 +H -1.755260 -1.269524 1.364486 +H -1.592669 0.411674 0.878742 +H 0.392040 -1.253045 2.066849 +H 0.545880 0.422644 1.566829 +H -2.721541 -1.413004 -2.299602 +H -3.279615 -1.858930 -0.705499 +H -3.883441 0.380463 -2.099740 +H -4.602358 1.359018 0.032173 +H -4.026772 -0.110036 0.805608 +H -6.208275 0.147632 -1.345709 +H -5.547379 -1.397824 -0.866139 +H -7.578492 -1.114289 0.286107 +H -6.292611 -1.125660 1.449690 +H -8.439838 2.421859 0.773923 +H -8.506850 1.155380 -0.440834 +H -7.038554 2.145694 -0.274596 +H -7.107475 2.074211 2.820239 +H -5.644608 1.846574 1.857775 +H -6.168764 0.605243 3.013225 diff --git a/structures_3d/NZNMSOFKMUBTKW-UHFFFAOYSA-N.pdb b/structures_3d/NZNMSOFKMUBTKW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9127c31f5b3398c84fce0c4fed2bce8439dc01f5 --- /dev/null +++ b/structures_3d/NZNMSOFKMUBTKW-UHFFFAOYSA-N.pdb @@ -0,0 +1,30 @@ +HETATM 1 C1 UNL 1 0.861 -0.761 -0.198 1.00 0.00 C +HETATM 2 C2 UNL 1 0.307 0.061 -1.368 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.676 1.139 -0.917 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.807 0.550 -0.083 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.272 -0.228 1.114 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.265 -1.300 0.695 1.00 0.00 C +HETATM 7 C7 UNL 1 1.888 0.023 0.598 1.00 0.00 C +HETATM 8 O1 UNL 1 1.845 0.314 1.782 1.00 0.00 O +HETATM 9 O2 UNL 1 2.958 0.374 -0.143 1.00 0.00 O +HETATM 10 H1 UNL 1 1.403 -1.628 -0.599 1.00 0.00 H +HETATM 11 H2 UNL 1 1.118 0.530 -1.938 1.00 0.00 H +HETATM 12 H3 UNL 1 -0.208 -0.617 -2.061 1.00 0.00 H +HETATM 13 H4 UNL 1 -1.094 1.644 -1.796 1.00 0.00 H +HETATM 14 H5 UNL 1 -0.147 1.903 -0.334 1.00 0.00 H +HETATM 15 H6 UNL 1 -2.467 1.353 0.265 1.00 0.00 H +HETATM 16 H7 UNL 1 -2.416 -0.115 -0.709 1.00 0.00 H +HETATM 17 H8 UNL 1 -2.106 -0.700 1.646 1.00 0.00 H +HETATM 18 H9 UNL 1 -0.805 0.468 1.819 1.00 0.00 H +HETATM 19 H10 UNL 1 0.149 -1.777 1.591 1.00 0.00 H +HETATM 20 H11 UNL 1 -0.802 -2.083 0.144 1.00 0.00 H +HETATM 21 H12 UNL 1 3.537 0.848 0.491 1.00 0.00 H +CONECT 1 2 6 7 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 19 20 +CONECT 7 8 8 9 +CONECT 9 21 +END diff --git a/structures_3d/NZNMSOFKMUBTKW-UHFFFAOYSA-N.sdf b/structures_3d/NZNMSOFKMUBTKW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bb361331b94b34316c04a5ed47e1ce5df124ec8f --- /dev/null +++ b/structures_3d/NZNMSOFKMUBTKW-UHFFFAOYSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 0.8615 -0.7605 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3072 0.0612 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6761 1.1394 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8074 0.5499 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2725 -0.2281 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2655 -1.2996 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8880 0.0233 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8451 0.3142 1.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9584 0.3739 -0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4027 -1.6285 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1175 0.5304 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2077 -0.6166 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0938 1.6439 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1475 1.9030 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4672 1.3529 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4157 -0.1147 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1062 -0.6999 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8049 0.4682 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1486 -1.7769 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8020 -2.0831 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5373 0.8477 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 1 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 1 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 9 21 1 0 +M END diff --git a/structures_3d/NZNMSOFKMUBTKW-UHFFFAOYSA-N.xyz b/structures_3d/NZNMSOFKMUBTKW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a76ab75c56f076523ff09bfbefa9da5386db62cd --- /dev/null +++ b/structures_3d/NZNMSOFKMUBTKW-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C 0.861500 -0.760544 -0.198190 +C 0.307214 0.061188 -1.368087 +C -0.676084 1.139359 -0.917017 +C -1.807437 0.549895 -0.082789 +C -1.272461 -0.228098 1.113656 +C -0.265460 -1.299596 0.694708 +C 1.887963 0.023272 0.598495 +O 1.845081 0.314240 1.781577 +O 2.958427 0.373926 -0.142581 +H 1.402713 -1.628478 -0.598660 +H 1.117524 0.530390 -1.937894 +H -0.207746 -0.616564 -2.061257 +H -1.093817 1.643923 -1.795697 +H -0.147469 1.902981 -0.333714 +H -2.467188 1.352908 0.264650 +H -2.415663 -0.114725 -0.708634 +H -2.106191 -0.699913 1.646318 +H -0.804864 0.468165 1.819435 +H 0.148632 -1.776936 1.591004 +H -0.801991 -2.083112 0.143803 +H 3.537317 0.847720 0.490873 diff --git a/structures_3d/OABYVIYXWMZFFJ-ZUHYDKSRSA-M.pdb b/structures_3d/OABYVIYXWMZFFJ-ZUHYDKSRSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d355ae902a57d44a0374a45f213a7802e7cffdd3 --- /dev/null +++ b/structures_3d/OABYVIYXWMZFFJ-ZUHYDKSRSA-M.pdb @@ -0,0 +1,107 @@ +HETATM 1 C1 UNL 1 3.262 -2.706 -0.527 1.00 0.00 C +HETATM 2 C2 UNL 1 2.877 -1.258 -0.895 1.00 0.00 C +HETATM 3 C3 UNL 1 3.256 -0.292 0.246 1.00 0.00 C +HETATM 4 C4 UNL 1 4.693 -0.414 0.763 1.00 0.00 C +HETATM 5 C5 UNL 1 4.980 0.588 1.866 1.00 0.00 C +HETATM 6 O1 UNL 1 4.095 1.195 2.470 1.00 0.00 O +HETATM 7 N1 UNL 1 6.314 0.689 2.149 1.00 0.00 N +HETATM 8 C6 UNL 1 6.879 1.599 3.151 1.00 0.00 C +HETATM 9 C7 UNL 1 8.404 1.811 2.972 1.00 0.00 C +HETATM 10 O2 UNL 1 8.991 2.406 3.918 1.00 0.00 O +HETATM 11 O3 UNL 1 8.873 1.343 1.888 1.00 0.00 O1- +HETATM 12 C8 UNL 1 1.353 -1.182 -1.252 1.00 0.00 C +HETATM 13 C9 UNL 1 0.988 -2.203 -2.360 1.00 0.00 C +HETATM 14 C10 UNL 1 -0.195 -1.638 -3.142 1.00 0.00 C +HETATM 15 C11 UNL 1 -0.614 -0.353 -2.413 1.00 0.00 C +HETATM 16 C12 UNL 1 0.732 0.155 -1.789 1.00 0.00 C +HETATM 17 C13 UNL 1 0.442 1.259 -0.741 1.00 0.00 C +HETATM 18 C14 UNL 1 -0.611 0.875 0.291 1.00 0.00 C +HETATM 19 C15 UNL 1 -1.955 0.530 -0.379 1.00 0.00 C +HETATM 20 C16 UNL 1 -1.754 -0.643 -1.380 1.00 0.00 C +HETATM 21 C17 UNL 1 -3.085 -1.016 -2.081 1.00 0.00 C +HETATM 22 C18 UNL 1 -4.214 -1.265 -1.082 1.00 0.00 C +HETATM 23 C19 UNL 1 -4.412 -0.076 -0.136 1.00 0.00 C +HETATM 24 C20 UNL 1 -3.121 0.282 0.654 1.00 0.00 C +HETATM 25 C21 UNL 1 -3.385 1.587 1.474 1.00 0.00 C +HETATM 26 C22 UNL 1 -4.859 1.906 1.744 1.00 0.00 C +HETATM 27 C23 UNL 1 -5.714 0.664 1.947 1.00 0.00 C +HETATM 28 C24 UNL 1 -5.637 -0.306 0.767 1.00 0.00 C +HETATM 29 O4 UNL 1 -7.072 1.039 2.164 1.00 0.00 O +HETATM 30 C25 UNL 1 -2.737 -0.847 1.647 1.00 0.00 C +HETATM 31 O5 UNL 1 -3.520 -0.029 -3.012 1.00 0.00 O +HETATM 32 O6 UNL 1 -0.041 2.434 -1.410 1.00 0.00 O +HETATM 33 C26 UNL 1 1.636 0.762 -2.898 1.00 0.00 C +HETATM 34 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +HETATM 35 H1 UNL 1 4.337 -2.808 -0.358 1.00 0.00 H +HETATM 36 H2 UNL 1 3.028 -3.410 -1.329 1.00 0.00 H +HETATM 37 H3 UNL 1 2.733 -3.034 0.372 1.00 0.00 H +HETATM 38 H4 UNL 1 3.466 -0.985 -1.780 1.00 0.00 H +HETATM 39 H5 UNL 1 2.554 -0.420 1.079 1.00 0.00 H +HETATM 40 H6 UNL 1 3.147 0.735 -0.113 1.00 0.00 H +HETATM 41 H7 UNL 1 4.868 -1.403 1.196 1.00 0.00 H +HETATM 42 H8 UNL 1 5.398 -0.260 -0.062 1.00 0.00 H +HETATM 43 H9 UNL 1 7.026 0.358 1.496 1.00 0.00 H +HETATM 44 H10 UNL 1 6.684 1.162 4.132 1.00 0.00 H +HETATM 45 H11 UNL 1 6.361 2.559 3.089 1.00 0.00 H +HETATM 46 H12 UNL 1 0.805 -1.482 -0.349 1.00 0.00 H +HETATM 47 H13 UNL 1 1.825 -2.364 -3.052 1.00 0.00 H +HETATM 48 H14 UNL 1 0.731 -3.175 -1.923 1.00 0.00 H +HETATM 49 H15 UNL 1 0.126 -1.394 -4.161 1.00 0.00 H +HETATM 50 H16 UNL 1 -0.987 -2.383 -3.244 1.00 0.00 H +HETATM 51 H17 UNL 1 -0.980 0.377 -3.147 1.00 0.00 H +HETATM 52 H18 UNL 1 1.349 1.557 -0.218 1.00 0.00 H +HETATM 53 H19 UNL 1 -0.749 1.725 0.969 1.00 0.00 H +HETATM 54 H20 UNL 1 -0.246 0.041 0.897 1.00 0.00 H +HETATM 55 H21 UNL 1 -2.260 1.404 -0.969 1.00 0.00 H +HETATM 56 H22 UNL 1 -1.457 -1.526 -0.801 1.00 0.00 H +HETATM 57 H23 UNL 1 -2.959 -1.938 -2.657 1.00 0.00 H +HETATM 58 H24 UNL 1 -5.146 -1.448 -1.631 1.00 0.00 H +HETATM 59 H25 UNL 1 -4.001 -2.175 -0.509 1.00 0.00 H +HETATM 60 H26 UNL 1 -4.656 0.789 -0.769 1.00 0.00 H +HETATM 61 H27 UNL 1 -2.852 1.539 2.431 1.00 0.00 H +HETATM 62 H28 UNL 1 -2.966 2.457 0.950 1.00 0.00 H +HETATM 63 H29 UNL 1 -5.262 2.496 0.909 1.00 0.00 H +HETATM 64 H30 UNL 1 -4.944 2.569 2.616 1.00 0.00 H +HETATM 65 H31 UNL 1 -5.388 0.154 2.860 1.00 0.00 H +HETATM 66 H32 UNL 1 -5.634 -1.328 1.161 1.00 0.00 H +HETATM 67 H33 UNL 1 -6.545 -0.237 0.155 1.00 0.00 H +HETATM 68 H34 UNL 1 -7.343 1.604 1.420 1.00 0.00 H +HETATM 69 H35 UNL 1 -2.484 -1.782 1.140 1.00 0.00 H +HETATM 70 H36 UNL 1 -1.871 -0.568 2.256 1.00 0.00 H +HETATM 71 H37 UNL 1 -3.546 -1.072 2.350 1.00 0.00 H +HETATM 72 H38 UNL 1 -3.061 0.809 -2.828 1.00 0.00 H +HETATM 73 H39 UNL 1 0.438 3.193 -1.033 1.00 0.00 H +HETATM 74 H40 UNL 1 1.927 0.027 -3.653 1.00 0.00 H +HETATM 75 H41 UNL 1 2.557 1.169 -2.475 1.00 0.00 H +HETATM 76 H42 UNL 1 1.127 1.573 -3.429 1.00 0.00 H +CONECT 1 2 35 36 37 +CONECT 2 3 12 38 +CONECT 3 4 39 40 +CONECT 4 5 41 42 +CONECT 5 6 6 7 +CONECT 7 8 43 +CONECT 8 9 44 45 +CONECT 9 10 10 11 +CONECT 12 13 16 46 +CONECT 13 14 47 48 +CONECT 14 15 49 50 +CONECT 15 16 20 51 +CONECT 16 17 33 +CONECT 17 18 32 52 +CONECT 18 19 53 54 +CONECT 19 20 24 55 +CONECT 20 21 56 +CONECT 21 22 31 57 +CONECT 22 23 58 59 +CONECT 23 24 28 60 +CONECT 24 25 30 +CONECT 25 26 61 62 +CONECT 26 27 63 64 +CONECT 27 28 29 65 +CONECT 28 66 67 +CONECT 29 68 +CONECT 30 69 70 71 +CONECT 31 72 +CONECT 32 73 +CONECT 33 74 75 76 +END diff --git a/structures_3d/OABYVIYXWMZFFJ-ZUHYDKSRSA-M.sdf b/structures_3d/OABYVIYXWMZFFJ-ZUHYDKSRSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a966fcf0eb1426cb246465d9313759418747a230 --- /dev/null +++ b/structures_3d/OABYVIYXWMZFFJ-ZUHYDKSRSA-M.sdf @@ -0,0 +1,160 @@ + + RDKit 3D + + 76 78 0 0 0 0 0 0 0 0999 V2000 + 3.2624 -2.7058 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8770 -1.2582 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2557 -0.2918 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6926 -0.4135 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9805 0.5880 1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0953 1.1947 2.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3143 0.6885 2.1489 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8791 1.5993 3.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4037 1.8114 2.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9908 2.4064 3.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8725 1.3426 1.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3530 -1.1820 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9883 -2.2031 -2.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1949 -1.6381 -3.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6138 -0.3530 -2.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7320 0.1552 -1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4417 1.2586 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6115 0.8745 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9547 0.5295 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7541 -0.6426 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0846 -1.0160 -2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2136 -1.2653 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4124 -0.0759 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1214 0.2823 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3848 1.5868 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8588 1.9060 1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7136 0.6637 1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6374 -0.3056 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0717 1.0388 2.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7373 -0.8474 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5203 -0.0287 -3.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0409 2.4339 -1.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6357 0.7617 -2.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 + 4.3371 -2.8077 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0282 -3.4099 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7328 -3.0341 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4662 -0.9846 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5539 -0.4196 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1470 0.7354 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8676 -1.4030 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3983 -0.2599 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0261 0.3580 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6837 1.1616 4.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3607 2.5587 3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8053 -1.4816 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8249 -2.3636 -3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7308 -3.1754 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1258 -1.3944 -4.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9865 -2.3827 -3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9801 0.3768 -3.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3485 1.5571 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7487 1.7250 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2458 0.0407 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2600 1.4035 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4565 -1.5264 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9591 -1.9380 -2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1464 -1.4480 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0007 -2.1752 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6559 0.7892 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8516 1.5387 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9659 2.4569 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2618 2.4964 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9437 2.5686 2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3878 0.1542 2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6343 -1.3283 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5452 -0.2375 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3426 1.6045 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4839 -1.7815 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8714 -0.5676 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5456 -1.0723 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0615 0.8092 -2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4378 3.1932 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9269 0.0268 -3.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5574 1.1689 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1268 1.5727 -3.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 2 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 27 29 1 0 + 24 30 1 0 + 21 31 1 0 + 17 32 1 0 + 16 33 1 0 + 16 12 1 0 + 20 15 1 0 + 24 19 1 0 + 28 23 1 0 + 1 35 1 0 + 1 36 1 0 + 1 37 1 0 + 2 38 1 0 + 3 39 1 0 + 3 40 1 0 + 4 41 1 0 + 4 42 1 0 + 7 43 1 0 + 8 44 1 0 + 8 45 1 0 + 12 46 1 0 + 13 47 1 0 + 13 48 1 0 + 14 49 1 0 + 14 50 1 0 + 15 51 1 0 + 17 52 1 0 + 18 53 1 0 + 18 54 1 0 + 19 55 1 0 + 20 56 1 0 + 21 57 1 0 + 22 58 1 0 + 22 59 1 0 + 23 60 1 0 + 25 61 1 0 + 25 62 1 0 + 26 63 1 0 + 26 64 1 0 + 27 65 1 0 + 28 66 1 0 + 28 67 1 0 + 29 68 1 0 + 30 69 1 0 + 30 70 1 0 + 30 71 1 0 + 31 72 1 0 + 32 73 1 0 + 33 74 1 0 + 33 75 1 0 + 33 76 1 0 +M CHG 2 11 -1 34 1 +M END diff --git a/structures_3d/OABYVIYXWMZFFJ-ZUHYDKSRSA-M.xyz b/structures_3d/OABYVIYXWMZFFJ-ZUHYDKSRSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..766b9e95543d07453c678bed30eb56a3327c1731 --- /dev/null +++ b/structures_3d/OABYVIYXWMZFFJ-ZUHYDKSRSA-M.xyz @@ -0,0 +1,78 @@ +76 + +C 3.262402 -2.705783 -0.527074 +C 2.876967 -1.258153 -0.895267 +C 3.255701 -0.291828 0.245627 +C 4.692615 -0.413541 0.762696 +C 4.980492 0.587980 1.866461 +O 4.095272 1.194688 2.469650 +N 6.314309 0.688516 2.148875 +C 6.879127 1.599292 3.150683 +C 8.403680 1.811403 2.972141 +O 8.990763 2.406402 3.918014 +O 8.872521 1.342599 1.887788 +C 1.353019 -1.181984 -1.252042 +C 0.988321 -2.203055 -2.359891 +C -0.194913 -1.638118 -3.141968 +C -0.613778 -0.353034 -2.412799 +C 0.732033 0.155242 -1.788659 +C 0.441692 1.258621 -0.740716 +C -0.611480 0.874535 0.291246 +C -1.954699 0.529507 -0.378782 +C -1.754133 -0.642605 -1.380370 +C -3.084587 -1.016004 -2.080791 +C -4.213587 -1.265327 -1.082089 +C -4.412360 -0.075887 -0.135587 +C -3.121372 0.282345 0.654014 +C -3.384751 1.586843 1.473593 +C -4.858792 1.905982 1.743870 +C -5.713572 0.663738 1.947469 +C -5.637389 -0.305588 0.767057 +O -7.071713 1.038834 2.164499 +C -2.737269 -0.847414 1.647211 +O -3.520336 -0.028701 -3.011757 +O -0.040887 2.433906 -1.410175 +C 1.635744 0.761721 -2.897914 +Na 0.000000 0.000000 0.000000 +H 4.337110 -2.807746 -0.357508 +H 3.028158 -3.409871 -1.329207 +H 2.732800 -3.034070 0.372115 +H 3.466188 -0.984649 -1.779555 +H 2.553888 -0.419622 1.078915 +H 3.146956 0.735430 -0.112630 +H 4.867578 -1.403048 1.196292 +H 5.398346 -0.259883 -0.061658 +H 7.026134 0.358022 1.495825 +H 6.683714 1.161590 4.131599 +H 6.360724 2.558669 3.089103 +H 0.805317 -1.481645 -0.349230 +H 1.824937 -2.363605 -3.052038 +H 0.730772 -3.175428 -1.923097 +H 0.125793 -1.394388 -4.160717 +H -0.986500 -2.382689 -3.243903 +H -0.980129 0.376817 -3.147471 +H 1.348512 1.557117 -0.217627 +H -0.748677 1.724953 0.968748 +H -0.245756 0.040732 0.897205 +H -2.259962 1.403540 -0.968819 +H -1.456529 -1.526377 -0.800826 +H -2.959093 -1.937957 -2.656556 +H -5.146359 -1.448016 -1.630960 +H -4.000674 -2.175163 -0.508884 +H -4.655919 0.789199 -0.768613 +H -2.851566 1.538747 2.430731 +H -2.965946 2.456865 0.950123 +H -5.261752 2.496397 0.908894 +H -4.943697 2.568621 2.616428 +H -5.387768 0.154224 2.860064 +H -5.634263 -1.328328 1.160982 +H -6.545217 -0.237461 0.154512 +H -7.342553 1.604499 1.419659 +H -2.483933 -1.781508 1.139718 +H -1.871418 -0.567585 2.256500 +H -3.545615 -1.072339 2.349527 +H -3.061484 0.809185 -2.828390 +H 0.437808 3.193227 -1.033181 +H 1.926914 0.026818 -3.653092 +H 2.557354 1.168930 -2.474812 +H 1.126768 1.572665 -3.428845 diff --git a/structures_3d/OARRHUQTFTUEOS-UHFFFAOYSA-N.pdb b/structures_3d/OARRHUQTFTUEOS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cecc4a80b2ed366743fc056716b8d7abb7af8150 --- /dev/null +++ b/structures_3d/OARRHUQTFTUEOS-UHFFFAOYSA-N.pdb @@ -0,0 +1,68 @@ +HETATM 1 C1 UNL 1 -4.927 2.302 0.002 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.684 1.471 0.171 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.772 1.381 -0.894 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.614 0.622 -0.812 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.344 -0.096 0.372 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.261 -0.010 1.437 1.00 0.00 C +HETATM 7 C7 UNL 1 -3.397 0.805 1.366 1.00 0.00 C +HETATM 8 N1 UNL 1 -4.298 0.765 2.438 1.00 0.00 N +HETATM 9 N2 UNL 1 -0.194 -0.846 0.412 1.00 0.00 N1+ +HETATM 10 C8 UNL 1 0.666 -0.893 -0.659 1.00 0.00 C +HETATM 11 C9 UNL 1 1.862 -1.640 -0.672 1.00 0.00 C +HETATM 12 C10 UNL 1 2.698 -1.677 -1.794 1.00 0.00 C +HETATM 13 C11 UNL 1 2.376 -0.877 -2.898 1.00 0.00 C +HETATM 14 C12 UNL 1 1.178 -0.142 -2.890 1.00 0.00 C +HETATM 15 C13 UNL 1 0.322 -0.140 -1.801 1.00 0.00 C +HETATM 16 N3 UNL 1 -0.794 0.590 -1.866 1.00 0.00 N +HETATM 17 C14 UNL 1 3.276 -0.788 -4.102 1.00 0.00 C +HETATM 18 N4 UNL 1 3.931 -2.322 -1.695 1.00 0.00 N +HETATM 19 C15 UNL 1 0.118 -1.589 1.598 1.00 0.00 C +HETATM 20 C16 UNL 1 0.858 -0.965 2.604 1.00 0.00 C +HETATM 21 C17 UNL 1 1.159 -1.696 3.750 1.00 0.00 C +HETATM 22 C18 UNL 1 0.723 -3.020 3.871 1.00 0.00 C +HETATM 23 C19 UNL 1 -0.017 -3.625 2.850 1.00 0.00 C +HETATM 24 C20 UNL 1 -0.327 -2.908 1.696 1.00 0.00 C +HETATM 25 CL1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 CL1- +HETATM 26 H1 UNL 1 -5.819 1.701 0.209 1.00 0.00 H +HETATM 27 H2 UNL 1 -5.021 2.683 -1.021 1.00 0.00 H +HETATM 28 H3 UNL 1 -4.901 3.162 0.679 1.00 0.00 H +HETATM 29 H4 UNL 1 -2.972 1.918 -1.821 1.00 0.00 H +HETATM 30 H5 UNL 1 -2.107 -0.551 2.369 1.00 0.00 H +HETATM 31 H6 UNL 1 -4.904 1.583 2.493 1.00 0.00 H +HETATM 32 H7 UNL 1 -4.887 -0.067 2.423 1.00 0.00 H +HETATM 33 H8 UNL 1 2.180 -2.208 0.199 1.00 0.00 H +HETATM 34 H9 UNL 1 0.913 0.464 -3.757 1.00 0.00 H +HETATM 35 H10 UNL 1 2.877 -0.100 -4.855 1.00 0.00 H +HETATM 36 H11 UNL 1 3.377 -1.771 -4.572 1.00 0.00 H +HETATM 37 H12 UNL 1 4.265 -0.417 -3.811 1.00 0.00 H +HETATM 38 H13 UNL 1 4.390 -2.537 -2.577 1.00 0.00 H +HETATM 39 H14 UNL 1 3.988 -3.106 -1.051 1.00 0.00 H +HETATM 40 H15 UNL 1 1.197 0.063 2.512 1.00 0.00 H +HETATM 41 H16 UNL 1 1.733 -1.242 4.558 1.00 0.00 H +HETATM 42 H17 UNL 1 0.961 -3.585 4.772 1.00 0.00 H +HETATM 43 H18 UNL 1 -0.348 -4.656 2.964 1.00 0.00 H +HETATM 44 H19 UNL 1 -0.903 -3.379 0.905 1.00 0.00 H +CONECT 1 2 26 27 28 +CONECT 2 3 3 7 +CONECT 3 4 29 +CONECT 4 5 16 16 +CONECT 5 6 9 9 +CONECT 6 7 7 30 +CONECT 7 8 +CONECT 8 31 32 +CONECT 9 10 19 +CONECT 10 11 11 15 +CONECT 11 12 33 +CONECT 12 13 13 18 +CONECT 13 14 17 +CONECT 14 15 15 34 +CONECT 15 16 +CONECT 17 35 36 37 +CONECT 18 38 39 +CONECT 19 20 20 24 +CONECT 20 21 40 +CONECT 21 22 22 41 +CONECT 22 23 42 +CONECT 23 24 24 43 +CONECT 24 44 +END diff --git a/structures_3d/OARRHUQTFTUEOS-UHFFFAOYSA-N.sdf b/structures_3d/OARRHUQTFTUEOS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0445442ea22ea9390c9b2608415f85f80c9bd8f2 --- /dev/null +++ b/structures_3d/OARRHUQTFTUEOS-UHFFFAOYSA-N.sdf @@ -0,0 +1,96 @@ + + RDKit 3D + + 44 46 0 0 0 0 0 0 0 0999 V2000 + -4.9272 2.3019 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6836 1.4706 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7716 1.3805 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6137 0.6218 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3444 -0.0958 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2614 -0.0097 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3973 0.8048 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2976 0.7650 2.4381 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1939 -0.8456 0.4125 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6657 -0.8933 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8623 -1.6399 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6982 -1.6765 -1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3756 -0.8769 -2.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1785 -0.1416 -2.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3224 -0.1398 -1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7941 0.5905 -1.8659 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2763 -0.7879 -4.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9312 -2.3224 -1.6945 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1183 -1.5891 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8577 -0.9648 2.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1589 -1.6957 3.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7229 -3.0195 3.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0169 -3.6246 2.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3270 -2.9083 1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8186 1.7009 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0213 2.6834 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9006 3.1618 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9724 1.9180 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1075 -0.5506 2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9038 1.5828 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8873 -0.0668 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1801 -2.2077 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9131 0.4638 -3.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8767 -0.1005 -4.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3770 -1.7714 -4.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2646 -0.4174 -3.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3902 -2.5372 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9878 -3.1062 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1967 0.0631 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7327 -1.2418 4.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9611 -3.5850 4.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3485 -4.6560 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9026 -3.3791 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 5 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 13 17 1 0 + 12 18 1 0 + 9 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 7 2 1 0 + 16 4 2 0 + 15 10 1 0 + 24 19 1 0 + 1 26 1 0 + 1 27 1 0 + 1 28 1 0 + 3 29 1 0 + 6 30 1 0 + 8 31 1 0 + 8 32 1 0 + 11 33 1 0 + 14 34 1 0 + 17 35 1 0 + 17 36 1 0 + 17 37 1 0 + 18 38 1 0 + 18 39 1 0 + 20 40 1 0 + 21 41 1 0 + 22 42 1 0 + 23 43 1 0 + 24 44 1 0 +M CHG 2 9 1 25 -1 +M END diff --git a/structures_3d/OARRHUQTFTUEOS-UHFFFAOYSA-N.xyz b/structures_3d/OARRHUQTFTUEOS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..01f145140538f7ee3fbe8385c92a0baa8b8ddc26 --- /dev/null +++ b/structures_3d/OARRHUQTFTUEOS-UHFFFAOYSA-N.xyz @@ -0,0 +1,46 @@ +44 + +C -4.927241 2.301886 0.001661 +C -3.683583 1.470628 0.170672 +C -2.771566 1.380548 -0.893688 +C -1.613702 0.621832 -0.812306 +C -1.344407 -0.095801 0.372201 +C -2.261365 -0.009656 1.437440 +C -3.397273 0.804761 1.365791 +N -4.297638 0.765019 2.438100 +N -0.193927 -0.845606 0.412475 +C 0.665656 -0.893273 -0.658561 +C 1.862316 -1.639932 -0.671574 +C 2.698248 -1.676504 -1.794476 +C 2.375551 -0.876936 -2.897593 +C 1.178493 -0.141649 -2.889519 +C 0.322439 -0.139845 -1.800731 +N -0.794051 0.590490 -1.865908 +C 3.276325 -0.787884 -4.101981 +N 3.931202 -2.322445 -1.694539 +C 0.118289 -1.589077 1.598394 +C 0.857653 -0.964820 2.603908 +C 1.158915 -1.695714 3.750284 +C 0.722915 -3.019522 3.871062 +C -0.016923 -3.624627 2.849514 +C -0.327050 -2.908308 1.696275 +Cl -4.990559 0.713629 -2.431906 +H -5.818588 1.700868 0.208801 +H -5.021344 2.683426 -1.020578 +H -4.900620 3.161763 0.678536 +H -2.972367 1.918016 -1.821366 +H -2.107454 -0.550564 2.368663 +H -4.903837 1.582771 2.492636 +H -4.887291 -0.066850 2.422872 +H 2.180125 -2.207653 0.199332 +H 0.913127 0.463756 -3.757011 +H 2.876662 -0.100495 -4.855116 +H 3.377029 -1.771431 -4.572005 +H 4.264606 -0.417431 -3.811100 +H 4.390207 -2.537219 -2.576823 +H 3.987777 -3.106225 -1.051001 +H 1.196722 0.063138 2.512246 +H 1.732672 -1.241794 4.557562 +H 0.961130 -3.585003 4.772343 +H -0.348476 -4.655999 2.963861 +H -0.902587 -3.379078 0.904600 diff --git a/structures_3d/OBCUSTCTKLTMBX-UHFFFAOYSA-N.pdb b/structures_3d/OBCUSTCTKLTMBX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4366b2281cf8fc535c989a3973dce7f4faa28e4c --- /dev/null +++ b/structures_3d/OBCUSTCTKLTMBX-UHFFFAOYSA-N.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 -3.648 0.369 1.033 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.592 -0.615 0.634 1.00 0.00 C +HETATM 3 O1 UNL 1 -2.773 -1.819 0.523 1.00 0.00 O +HETATM 4 O2 UNL 1 -1.413 0.025 0.422 1.00 0.00 O +HETATM 5 C3 UNL 1 -0.347 -0.834 -0.007 1.00 0.00 C +HETATM 6 C4 UNL 1 0.953 -0.051 0.090 1.00 0.00 C +HETATM 7 C5 UNL 1 1.044 1.266 -0.392 1.00 0.00 C +HETATM 8 C6 UNL 1 2.248 1.968 -0.317 1.00 0.00 C +HETATM 9 C7 UNL 1 3.376 1.363 0.232 1.00 0.00 C +HETATM 10 C8 UNL 1 3.303 0.054 0.705 1.00 0.00 C +HETATM 11 C9 UNL 1 2.100 -0.651 0.633 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.519 -1.410 -1.423 1.00 0.00 C +HETATM 13 O3 UNL 1 0.101 -2.348 -1.902 1.00 0.00 O +HETATM 14 O4 UNL 1 -1.427 -0.752 -2.181 1.00 0.00 O +HETATM 15 H1 UNL 1 -3.784 1.108 0.240 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.595 -0.157 1.185 1.00 0.00 H +HETATM 17 H3 UNL 1 -3.365 0.856 1.969 1.00 0.00 H +HETATM 18 H4 UNL 1 -0.299 -1.683 0.689 1.00 0.00 H +HETATM 19 H5 UNL 1 0.174 1.752 -0.828 1.00 0.00 H +HETATM 20 H6 UNL 1 2.306 2.987 -0.690 1.00 0.00 H +HETATM 21 H7 UNL 1 4.314 1.910 0.288 1.00 0.00 H +HETATM 22 H8 UNL 1 4.185 -0.420 1.127 1.00 0.00 H +HETATM 23 H9 UNL 1 2.068 -1.676 0.998 1.00 0.00 H +HETATM 24 H10 UNL 1 -1.412 -1.241 -3.030 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 3 4 +CONECT 4 5 +CONECT 5 6 12 18 +CONECT 6 7 7 11 +CONECT 7 8 19 +CONECT 8 9 9 20 +CONECT 9 10 21 +CONECT 10 11 11 22 +CONECT 11 23 +CONECT 12 13 13 14 +CONECT 14 24 +END diff --git a/structures_3d/OBCUSTCTKLTMBX-UHFFFAOYSA-N.sdf b/structures_3d/OBCUSTCTKLTMBX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0f312a30c3f0f625343790b04ceed3916bbf4be7 --- /dev/null +++ b/structures_3d/OBCUSTCTKLTMBX-UHFFFAOYSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -3.6476 0.3688 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5918 -0.6153 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 -1.8194 0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4128 0.0245 0.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3469 -0.8337 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9532 -0.0509 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0442 1.2656 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2479 1.9680 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3760 1.3628 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3031 0.0542 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1003 -0.6508 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5192 -1.4098 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1014 -2.3483 -1.9021 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4275 -0.7522 -2.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7838 1.1079 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5945 -0.1571 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3649 0.8563 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2991 -1.6830 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1736 1.7523 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3057 2.9874 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3137 1.9095 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1855 -0.4202 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0683 -1.6756 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4120 -1.2411 -3.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 5 12 1 0 + 12 13 2 0 + 12 14 1 0 + 11 6 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 5 18 1 0 + 7 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 + 11 23 1 0 + 14 24 1 0 +M END diff --git a/structures_3d/OBCUSTCTKLTMBX-UHFFFAOYSA-N.xyz b/structures_3d/OBCUSTCTKLTMBX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4f1198e63079fe83868ac7f5ab021062774a4461 --- /dev/null +++ b/structures_3d/OBCUSTCTKLTMBX-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -3.647569 0.368821 1.033008 +C -2.591840 -0.615350 0.634001 +O -2.772557 -1.819438 0.523448 +O -1.412819 0.024522 0.422269 +C -0.346929 -0.833667 -0.006557 +C 0.953164 -0.050855 0.089846 +C 1.044168 1.265572 -0.391765 +C 2.247921 1.968043 -0.317226 +C 3.376005 1.362772 0.232248 +C 3.303117 0.054188 0.705226 +C 2.100295 -0.650803 0.632699 +C -0.519229 -1.409815 -1.422507 +O 0.101405 -2.348277 -1.902114 +O -1.427472 -0.752214 -2.180500 +H -3.783847 1.107909 0.239512 +H -4.594520 -0.157077 1.184641 +H -3.364868 0.856315 1.969314 +H -0.299091 -1.683015 0.688558 +H 0.173600 1.752263 -0.827947 +H 2.305672 2.987432 -0.690039 +H 4.313663 1.909537 0.288335 +H 4.185461 -0.420163 1.127469 +H 2.068309 -1.675554 0.998189 +H -1.412040 -1.241145 -3.030105 diff --git a/structures_3d/OBGAPAIFALIMGK-UHFFFAOYSA-N.pdb b/structures_3d/OBGAPAIFALIMGK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2756634ce222a02ebbd631f62aa1860ab13c0f70 --- /dev/null +++ b/structures_3d/OBGAPAIFALIMGK-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 CL1 UNL 1 3.252 -0.971 1.053 1.00 0.00 CL +HETATM 2 C1 UNL 1 1.832 -0.268 0.342 1.00 0.00 C +HETATM 3 C2 UNL 1 2.000 1.144 -0.147 1.00 0.00 C +HETATM 4 C3 UNL 1 0.782 1.709 -0.100 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.126 0.623 0.381 1.00 0.00 C +HETATM 6 O1 UNL 1 0.769 -0.065 1.301 1.00 0.00 O +HETATM 7 C5 UNL 1 -1.517 0.853 0.948 1.00 0.00 C +HETATM 8 N1 UNL 1 -2.380 -0.198 0.341 1.00 0.00 N +HETATM 9 C6 UNL 1 -1.461 -1.240 -0.154 1.00 0.00 C +HETATM 10 C7 UNL 1 -0.286 -0.451 -0.703 1.00 0.00 C +HETATM 11 C8 UNL 1 1.092 -1.143 -0.684 1.00 0.00 C +HETATM 12 H1 UNL 1 2.919 1.598 -0.483 1.00 0.00 H +HETATM 13 H2 UNL 1 0.506 2.706 -0.403 1.00 0.00 H +HETATM 14 H3 UNL 1 -1.533 0.749 2.038 1.00 0.00 H +HETATM 15 H4 UNL 1 -1.916 1.837 0.680 1.00 0.00 H +HETATM 16 H5 UNL 1 -2.869 0.210 -0.457 1.00 0.00 H +HETATM 17 H6 UNL 1 -1.937 -1.855 -0.923 1.00 0.00 H +HETATM 18 H7 UNL 1 -1.174 -1.900 0.674 1.00 0.00 H +HETATM 19 H8 UNL 1 -0.527 -0.026 -1.686 1.00 0.00 H +HETATM 20 H9 UNL 1 0.998 -2.182 -0.351 1.00 0.00 H +HETATM 21 H10 UNL 1 1.575 -1.131 -1.667 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 6 11 +CONECT 3 4 4 12 +CONECT 4 5 13 +CONECT 5 6 7 10 +CONECT 7 8 14 15 +CONECT 8 9 16 +CONECT 9 10 17 18 +CONECT 10 11 19 +CONECT 11 20 21 +END diff --git a/structures_3d/OBGAPAIFALIMGK-UHFFFAOYSA-N.sdf b/structures_3d/OBGAPAIFALIMGK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f6e31be76906a4a646af08ca0ea196faba9eac64 --- /dev/null +++ b/structures_3d/OBGAPAIFALIMGK-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 3.2520 -0.9705 1.0528 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8323 -0.2678 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0004 1.1445 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7825 1.7089 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1264 0.6230 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7691 -0.0648 1.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5169 0.8533 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3801 -0.1977 0.3409 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4607 -1.2404 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2864 -0.4507 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0922 -1.1426 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9187 1.5976 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5063 2.7056 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5327 0.7489 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9155 1.8370 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8689 0.2098 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9370 -1.8553 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1743 -1.8997 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5272 -0.0256 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9978 -2.1822 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5747 -1.1312 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 2 1 0 + 6 2 1 0 + 10 5 1 0 + 3 12 1 0 + 4 13 1 0 + 7 14 1 0 + 7 15 1 0 + 8 16 1 0 + 9 17 1 0 + 9 18 1 0 + 10 19 1 0 + 11 20 1 0 + 11 21 1 0 +M END diff --git a/structures_3d/OBGAPAIFALIMGK-UHFFFAOYSA-N.xyz b/structures_3d/OBGAPAIFALIMGK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4b262f2a6663e67790b86847f04faca1305dca1c --- /dev/null +++ b/structures_3d/OBGAPAIFALIMGK-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +Cl 3.252005 -0.970518 1.052803 +C 1.832332 -0.267767 0.342354 +C 2.000395 1.144452 -0.147119 +C 0.782478 1.708876 -0.100033 +C -0.126394 0.622978 0.381117 +O 0.769124 -0.064835 1.301461 +C -1.516855 0.853337 0.948237 +N -2.380138 -0.197718 0.340878 +C -1.460713 -1.240414 -0.153588 +C -0.286411 -0.450681 -0.703064 +C 1.092181 -1.142575 -0.684302 +H 2.918670 1.597594 -0.483437 +H 0.506315 2.705594 -0.402566 +H -1.532671 0.748920 2.037809 +H -1.915512 1.836984 0.680095 +H -2.868922 0.209844 -0.457461 +H -1.936956 -1.855315 -0.923279 +H -1.174263 -1.899744 0.674202 +H -0.527172 -0.025597 -1.685933 +H 0.997839 -2.182205 -0.350944 +H 1.574667 -1.131208 -1.667229 diff --git a/structures_3d/OBKUQIPOSJEQDO-UHFFFAOYSA-N.pdb b/structures_3d/OBKUQIPOSJEQDO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..31903f87ea34691e1f2dd21caa4924c6adf913d7 --- /dev/null +++ b/structures_3d/OBKUQIPOSJEQDO-UHFFFAOYSA-N.pdb @@ -0,0 +1,79 @@ +HETATM 1 C1 UNL 1 0.661 -0.356 1.360 1.00 0.00 C +HETATM 2 C2 UNL 1 0.004 1.012 1.140 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.634 1.208 -0.241 1.00 0.00 C +HETATM 4 N1 UNL 1 -2.062 0.789 -0.239 1.00 0.00 N1+ +HETATM 5 C4 UNL 1 -2.997 1.603 0.310 1.00 0.00 C +HETATM 6 C5 UNL 1 -4.342 1.248 0.305 1.00 0.00 C +HETATM 7 C6 UNL 1 -4.768 0.050 -0.285 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.781 -0.747 -0.871 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.443 -0.359 -0.846 1.00 0.00 C +HETATM 10 C9 UNL 1 -6.263 -0.328 -0.289 1.00 0.00 C +HETATM 11 C10 UNL 1 -6.780 -0.414 1.164 1.00 0.00 C +HETATM 12 C11 UNL 1 -6.560 -1.687 -0.960 1.00 0.00 C +HETATM 13 C12 UNL 1 -7.067 0.747 -1.052 1.00 0.00 C +HETATM 14 N2 UNL 1 2.084 -0.347 0.923 1.00 0.00 N1+ +HETATM 15 C13 UNL 1 2.460 -0.988 -0.208 1.00 0.00 C +HETATM 16 C14 UNL 1 3.793 -1.003 -0.609 1.00 0.00 C +HETATM 17 C15 UNL 1 4.783 -0.374 0.158 1.00 0.00 C +HETATM 18 C16 UNL 1 4.364 0.247 1.338 1.00 0.00 C +HETATM 19 C17 UNL 1 3.021 0.242 1.707 1.00 0.00 C +HETATM 20 C18 UNL 1 6.257 -0.404 -0.295 1.00 0.00 C +HETATM 21 C19 UNL 1 7.215 0.353 0.652 1.00 0.00 C +HETATM 22 C20 UNL 1 6.746 -1.866 -0.370 1.00 0.00 C +HETATM 23 C21 UNL 1 6.384 0.247 -1.689 1.00 0.00 C +HETATM 24 H1 UNL 1 0.133 -1.161 0.839 1.00 0.00 H +HETATM 25 H2 UNL 1 0.678 -0.606 2.428 1.00 0.00 H +HETATM 26 H3 UNL 1 -0.757 1.153 1.917 1.00 0.00 H +HETATM 27 H4 UNL 1 0.749 1.802 1.287 1.00 0.00 H +HETATM 28 H5 UNL 1 -0.634 2.270 -0.515 1.00 0.00 H +HETATM 29 H6 UNL 1 -0.103 0.663 -1.028 1.00 0.00 H +HETATM 30 H7 UNL 1 -2.664 2.539 0.752 1.00 0.00 H +HETATM 31 H8 UNL 1 -5.061 1.928 0.762 1.00 0.00 H +HETATM 32 H9 UNL 1 -4.031 -1.681 -1.372 1.00 0.00 H +HETATM 33 H10 UNL 1 -1.678 -0.965 -1.322 1.00 0.00 H +HETATM 34 H11 UNL 1 -7.834 -0.716 1.191 1.00 0.00 H +HETATM 35 H12 UNL 1 -6.710 0.546 1.687 1.00 0.00 H +HETATM 36 H13 UNL 1 -6.208 -1.148 1.743 1.00 0.00 H +HETATM 37 H14 UNL 1 -6.261 -1.691 -2.015 1.00 0.00 H +HETATM 38 H15 UNL 1 -6.040 -2.509 -0.455 1.00 0.00 H +HETATM 39 H16 UNL 1 -7.632 -1.917 -0.930 1.00 0.00 H +HETATM 40 H17 UNL 1 -6.996 1.731 -0.577 1.00 0.00 H +HETATM 41 H18 UNL 1 -8.131 0.487 -1.096 1.00 0.00 H +HETATM 42 H19 UNL 1 -6.706 0.852 -2.082 1.00 0.00 H +HETATM 43 H20 UNL 1 1.696 -1.496 -0.789 1.00 0.00 H +HETATM 44 H21 UNL 1 4.056 -1.528 -1.527 1.00 0.00 H +HETATM 45 H22 UNL 1 5.071 0.740 2.003 1.00 0.00 H +HETATM 46 H23 UNL 1 2.691 0.708 2.632 1.00 0.00 H +HETATM 47 H24 UNL 1 6.944 1.412 0.737 1.00 0.00 H +HETATM 48 H25 UNL 1 8.248 0.313 0.284 1.00 0.00 H +HETATM 49 H26 UNL 1 7.216 -0.081 1.658 1.00 0.00 H +HETATM 50 H27 UNL 1 6.186 -2.452 -1.107 1.00 0.00 H +HETATM 51 H28 UNL 1 6.639 -2.368 0.599 1.00 0.00 H +HETATM 52 H29 UNL 1 7.803 -1.915 -0.657 1.00 0.00 H +HETATM 53 H30 UNL 1 6.014 1.279 -1.678 1.00 0.00 H +HETATM 54 H31 UNL 1 5.819 -0.297 -2.454 1.00 0.00 H +HETATM 55 H32 UNL 1 7.429 0.272 -2.020 1.00 0.00 H +CONECT 1 2 14 24 25 +CONECT 2 3 26 27 +CONECT 3 4 28 29 +CONECT 4 5 5 9 +CONECT 5 6 30 +CONECT 6 7 7 31 +CONECT 7 8 10 +CONECT 8 9 9 32 +CONECT 9 33 +CONECT 10 11 12 13 +CONECT 11 34 35 36 +CONECT 12 37 38 39 +CONECT 13 40 41 42 +CONECT 14 15 15 19 +CONECT 15 16 43 +CONECT 16 17 17 44 +CONECT 17 18 20 +CONECT 18 19 19 45 +CONECT 19 46 +CONECT 20 21 22 23 +CONECT 21 47 48 49 +CONECT 22 50 51 52 +CONECT 23 53 54 55 +END diff --git a/structures_3d/OBKUQIPOSJEQDO-UHFFFAOYSA-N.sdf b/structures_3d/OBKUQIPOSJEQDO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..35ee1949c890c83cd491c79d9da39a8a090053a8 --- /dev/null +++ b/structures_3d/OBKUQIPOSJEQDO-UHFFFAOYSA-N.sdf @@ -0,0 +1,117 @@ + + RDKit 3D + + 55 56 0 0 0 0 0 0 0 0999 V2000 + 0.6611 -0.3561 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0036 1.0116 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6339 1.2083 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0619 0.7889 -0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9968 1.6029 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3422 1.2478 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7680 0.0504 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7805 -0.7472 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4427 -0.3585 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2632 -0.3277 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7802 -0.4139 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5601 -1.6873 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0667 0.7467 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0838 -0.3469 0.9229 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4597 -0.9876 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7927 -1.0034 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7830 -0.3744 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3638 0.2472 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0207 0.2417 1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2569 -0.4037 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2152 0.3534 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7455 -1.8660 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3843 0.2473 -1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1327 -1.1608 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6775 -0.6057 2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7567 1.1529 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7487 1.8021 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6341 2.2703 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1034 0.6634 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6635 2.5388 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0615 1.9279 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0307 -1.6810 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6782 -0.9654 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8337 -0.7162 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7096 0.5460 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2076 -1.1476 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2607 -1.6906 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0396 -2.5090 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6321 -1.9170 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9961 1.7315 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1309 0.4872 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7058 0.8515 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6965 -1.4963 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0558 -1.5283 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0708 0.7403 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6911 0.7081 2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9443 1.4122 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2476 0.3127 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2155 -0.0812 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1858 -2.4520 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6388 -2.3680 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8025 -1.9154 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0138 1.2792 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8194 -0.2966 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4292 0.2717 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 7 10 1 0 + 10 11 1 0 + 10 12 1 0 + 10 13 1 0 + 1 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 17 20 1 0 + 20 21 1 0 + 20 22 1 0 + 20 23 1 0 + 9 4 1 0 + 19 14 1 0 + 1 24 1 0 + 1 25 1 0 + 2 26 1 0 + 2 27 1 0 + 3 28 1 0 + 3 29 1 0 + 5 30 1 0 + 6 31 1 0 + 8 32 1 0 + 9 33 1 0 + 11 34 1 0 + 11 35 1 0 + 11 36 1 0 + 12 37 1 0 + 12 38 1 0 + 12 39 1 0 + 13 40 1 0 + 13 41 1 0 + 13 42 1 0 + 15 43 1 0 + 16 44 1 0 + 18 45 1 0 + 19 46 1 0 + 21 47 1 0 + 21 48 1 0 + 21 49 1 0 + 22 50 1 0 + 22 51 1 0 + 22 52 1 0 + 23 53 1 0 + 23 54 1 0 + 23 55 1 0 +M CHG 2 4 1 14 1 +M END diff --git a/structures_3d/OBKUQIPOSJEQDO-UHFFFAOYSA-N.xyz b/structures_3d/OBKUQIPOSJEQDO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a3f38c6a80bc41fb2f2654b552cf6c70057fc3a6 --- /dev/null +++ b/structures_3d/OBKUQIPOSJEQDO-UHFFFAOYSA-N.xyz @@ -0,0 +1,57 @@ +55 + +C 0.661068 -0.356069 1.359884 +C 0.003553 1.011633 1.139928 +C -0.633856 1.208276 -0.240749 +N -2.061870 0.788859 -0.238507 +C -2.996849 1.602883 0.310176 +C -4.342192 1.247838 0.305103 +C -4.767970 0.050370 -0.285342 +C -3.780507 -0.747227 -0.871267 +C -2.442658 -0.358524 -0.845912 +C -6.263153 -0.327727 -0.288620 +C -6.780244 -0.413915 1.163724 +C -6.560144 -1.687304 -0.960374 +C -7.066703 0.746742 -1.051758 +N 2.083763 -0.346877 0.922889 +C 2.459679 -0.987625 -0.207630 +C 3.792671 -1.003425 -0.608606 +C 4.782981 -0.374378 0.158264 +C 4.363793 0.247227 1.337992 +C 3.020717 0.241749 1.706692 +C 6.256903 -0.403739 -0.294874 +C 7.215154 0.353418 0.651903 +C 6.745550 -1.866000 -0.369997 +C 6.384305 0.247311 -1.689161 +H 0.132669 -1.160844 0.839182 +H 0.677520 -0.605731 2.427675 +H -0.756679 1.152858 1.916965 +H 0.748719 1.802067 1.286805 +H -0.634092 2.270277 -0.514580 +H -0.103371 0.663363 -1.027916 +H -2.663501 2.538829 0.751706 +H -5.061456 1.927939 0.761630 +H -4.030692 -1.681012 -1.371609 +H -1.678198 -0.965394 -1.321700 +H -7.833683 -0.716182 1.190871 +H -6.709593 0.546043 1.686904 +H -6.207613 -1.147610 1.743445 +H -6.260657 -1.690602 -2.014901 +H -6.039623 -2.509014 -0.454821 +H -7.632091 -1.916988 -0.930223 +H -6.996115 1.731459 -0.577118 +H -8.130867 0.487166 -1.096012 +H -6.705791 0.851503 -2.081770 +H 1.696497 -1.496251 -0.788849 +H 4.055822 -1.528340 -1.526971 +H 5.070804 0.740317 2.003020 +H 2.691127 0.708134 2.632042 +H 6.944315 1.412243 0.737089 +H 8.247560 0.312716 0.284125 +H 7.215508 -0.081181 1.658293 +H 6.185777 -2.451957 -1.107089 +H 6.638781 -2.368048 0.598783 +H 7.802526 -1.915421 -0.656767 +H 6.013796 1.279194 -1.677834 +H 5.819384 -0.296576 -2.454126 +H 7.429223 0.271683 -2.020009 diff --git a/structures_3d/OBKXEAXTFZPCHS-UHFFFAOYSA-M.pdb b/structures_3d/OBKXEAXTFZPCHS-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ac350ce37c391f0f19fa112ae21959aa1ff1861 --- /dev/null +++ b/structures_3d/OBKXEAXTFZPCHS-UHFFFAOYSA-M.pdb @@ -0,0 +1,35 @@ +HETATM 1 O1 UNL 1 -4.332 0.463 -1.302 1.00 0.00 O1- +HETATM 2 C1 UNL 1 -3.893 -0.482 -0.588 1.00 0.00 C +HETATM 3 O2 UNL 1 -4.166 -1.715 -0.618 1.00 0.00 O +HETATM 4 C2 UNL 1 -2.894 -0.068 0.488 1.00 0.00 C +HETATM 5 C3 UNL 1 -1.490 -0.146 -0.104 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.441 0.259 0.931 1.00 0.00 C +HETATM 7 C5 UNL 1 0.963 0.193 0.380 1.00 0.00 C +HETATM 8 C6 UNL 1 1.530 1.306 -0.253 1.00 0.00 C +HETATM 9 C7 UNL 1 2.824 1.241 -0.774 1.00 0.00 C +HETATM 10 C8 UNL 1 3.559 0.061 -0.671 1.00 0.00 C +HETATM 11 C9 UNL 1 2.999 -1.056 -0.053 1.00 0.00 C +HETATM 12 C10 UNL 1 1.706 -0.992 0.468 1.00 0.00 C +HETATM 13 H1 UNL 1 -3.116 0.950 0.827 1.00 0.00 H +HETATM 14 H2 UNL 1 -2.988 -0.732 1.355 1.00 0.00 H +HETATM 15 H3 UNL 1 -1.292 -1.166 -0.460 1.00 0.00 H +HETATM 16 H4 UNL 1 -1.420 0.506 -0.984 1.00 0.00 H +HETATM 17 H5 UNL 1 -0.512 -0.390 1.814 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.640 1.276 1.292 1.00 0.00 H +HETATM 19 H7 UNL 1 0.957 2.226 -0.351 1.00 0.00 H +HETATM 20 H8 UNL 1 3.251 2.109 -1.267 1.00 0.00 H +HETATM 21 H9 UNL 1 4.562 0.009 -1.083 1.00 0.00 H +HETATM 22 H10 UNL 1 3.564 -1.981 0.017 1.00 0.00 H +HETATM 23 H11 UNL 1 1.271 -1.872 0.935 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 13 14 +CONECT 5 6 15 16 +CONECT 6 7 17 18 +CONECT 7 8 8 12 +CONECT 8 9 19 +CONECT 9 10 10 20 +CONECT 10 11 21 +CONECT 11 12 12 22 +CONECT 12 23 +END diff --git a/structures_3d/OBKXEAXTFZPCHS-UHFFFAOYSA-M.sdf b/structures_3d/OBKXEAXTFZPCHS-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7af47aa8ab7cf7bb08f34e6f893a47cf0f961d81 --- /dev/null +++ b/structures_3d/OBKXEAXTFZPCHS-UHFFFAOYSA-M.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -4.3323 0.4631 -1.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8935 -0.4819 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1660 -1.7147 -0.6184 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8938 -0.0681 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4905 -0.1464 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4413 0.2585 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9626 0.1928 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5301 1.3061 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8237 1.2411 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5589 0.0613 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9991 -1.0556 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7057 -0.9915 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1164 0.9500 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9879 -0.7317 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2919 -1.1657 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4196 0.5056 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5124 -0.3899 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6397 1.2763 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9575 2.2258 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2510 2.1094 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5625 0.0089 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5635 -1.9809 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2706 -1.8723 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 7 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 6 17 1 0 + 6 18 1 0 + 8 19 1 0 + 9 20 1 0 + 10 21 1 0 + 11 22 1 0 + 12 23 1 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/OBKXEAXTFZPCHS-UHFFFAOYSA-M.xyz b/structures_3d/OBKXEAXTFZPCHS-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d6d39730bf1915b9d698e07a9feabea315e2d30a --- /dev/null +++ b/structures_3d/OBKXEAXTFZPCHS-UHFFFAOYSA-M.xyz @@ -0,0 +1,25 @@ +23 + +O -4.332297 0.463123 -1.301681 +C -3.893472 -0.481936 -0.588026 +O -4.165985 -1.714747 -0.618372 +C -2.893813 -0.068128 0.487572 +C -1.490497 -0.146408 -0.103765 +C -0.441267 0.258525 0.931469 +C 0.962630 0.192769 0.380019 +C 1.530126 1.306128 -0.253068 +C 2.823657 1.241122 -0.773620 +C 3.558888 0.061259 -0.671359 +C 2.999140 -1.055618 -0.053000 +C 1.705680 -0.991538 0.467842 +H -3.116448 0.949991 0.827426 +H -2.987947 -0.731716 1.354995 +H -1.291870 -1.165687 -0.459763 +H -1.419573 0.505629 -0.984068 +H -0.512388 -0.389875 1.814249 +H -0.639668 1.276250 1.291542 +H 0.957475 2.225813 -0.350761 +H 3.251020 2.109419 -1.266638 +H 4.562471 0.008850 -1.082783 +H 3.563546 -1.980943 0.016744 +H 1.270593 -1.872282 0.935047 diff --git a/structures_3d/OBSIQMZKFXFYLV-MRVPVSSYSA-N.pdb b/structures_3d/OBSIQMZKFXFYLV-MRVPVSSYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..14445d9c2f6360c31aea934e8263ab86b145128b --- /dev/null +++ b/structures_3d/OBSIQMZKFXFYLV-MRVPVSSYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -2.446 1.176 -1.459 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.095 -0.136 -1.771 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.309 -0.878 -0.888 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.862 -0.312 0.314 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.229 1.006 0.622 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.015 1.746 -0.263 1.00 0.00 C +HETATM 7 C7 UNL 1 0.015 -1.105 1.258 1.00 0.00 C +HETATM 8 C8 UNL 1 1.523 -1.098 0.943 1.00 0.00 C +HETATM 9 C9 UNL 1 2.118 0.319 1.051 1.00 0.00 C +HETATM 10 O1 UNL 1 2.600 0.768 2.086 1.00 0.00 O +HETATM 11 N1 UNL 1 2.067 1.094 -0.077 1.00 0.00 N +HETATM 12 N2 UNL 1 1.857 -1.712 -0.366 1.00 0.00 N +HETATM 13 H1 UNL 1 -3.064 1.751 -2.144 1.00 0.00 H +HETATM 14 H2 UNL 1 -2.440 -0.585 -2.699 1.00 0.00 H +HETATM 15 H3 UNL 1 -1.048 -1.905 -1.141 1.00 0.00 H +HETATM 16 H4 UNL 1 -0.904 1.465 1.553 1.00 0.00 H +HETATM 17 H5 UNL 1 -2.298 2.766 -0.014 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.347 -2.142 1.281 1.00 0.00 H +HETATM 19 H7 UNL 1 -0.137 -0.724 2.277 1.00 0.00 H +HETATM 20 H8 UNL 1 2.031 -1.704 1.704 1.00 0.00 H +HETATM 21 H9 UNL 1 2.344 2.058 0.063 1.00 0.00 H +HETATM 22 H10 UNL 1 1.307 0.951 -0.731 1.00 0.00 H +HETATM 23 H11 UNL 1 2.869 -1.657 -0.490 1.00 0.00 H +HETATM 24 H12 UNL 1 1.464 -1.140 -1.111 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 15 +CONECT 4 5 7 +CONECT 5 6 6 16 +CONECT 6 17 +CONECT 7 8 18 19 +CONECT 8 9 12 20 +CONECT 9 10 10 11 +CONECT 11 21 22 +CONECT 12 23 24 +END diff --git a/structures_3d/OBSIQMZKFXFYLV-MRVPVSSYSA-N.sdf b/structures_3d/OBSIQMZKFXFYLV-MRVPVSSYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d53d7beceaf19a86fa2bfb3334a8530407df9689 --- /dev/null +++ b/structures_3d/OBSIQMZKFXFYLV-MRVPVSSYSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -2.4459 1.1759 -1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0951 -0.1362 -1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3093 -0.8780 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8623 -0.3123 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2293 1.0056 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0153 1.7459 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0151 -1.1049 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5229 -1.0983 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1185 0.3188 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6004 0.7677 2.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0675 1.0937 -0.0775 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8566 -1.7123 -0.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0637 1.7508 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4401 -0.5854 -2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0482 -1.9046 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9042 1.4653 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2978 2.7659 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3470 -2.1418 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1371 -0.7242 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0307 -1.7039 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3440 2.0575 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3068 0.9510 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8691 -1.6565 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4638 -1.1397 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 12 1 0 + 6 1 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 5 16 1 0 + 6 17 1 0 + 7 18 1 0 + 7 19 1 0 + 8 20 1 0 + 11 21 1 0 + 11 22 1 0 + 12 23 1 0 + 12 24 1 0 +M END diff --git a/structures_3d/OBSIQMZKFXFYLV-MRVPVSSYSA-N.xyz b/structures_3d/OBSIQMZKFXFYLV-MRVPVSSYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7013f004db8f967f6690b6c9cdb47f768b0e1805 --- /dev/null +++ b/structures_3d/OBSIQMZKFXFYLV-MRVPVSSYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -2.445865 1.175874 -1.458998 +C -2.095130 -0.136196 -1.770710 +C -1.309313 -0.878003 -0.888070 +C -0.862277 -0.312265 0.313622 +C -1.229260 1.005646 0.621515 +C -2.015307 1.745868 -0.262553 +C 0.015112 -1.104945 1.257881 +C 1.522943 -1.098327 0.943168 +C 2.118466 0.318778 1.050612 +O 2.600364 0.767677 2.086408 +N 2.067498 1.093683 -0.077457 +N 1.856577 -1.712324 -0.365978 +H -3.063720 1.750837 -2.144064 +H -2.440073 -0.585421 -2.698671 +H -1.048247 -1.904565 -1.140740 +H -0.904241 1.465328 1.553427 +H -2.297844 2.765880 -0.014056 +H -0.347008 -2.141770 1.281124 +H -0.137120 -0.724227 2.277022 +H 2.030721 -1.703868 1.704277 +H 2.344018 2.057502 0.063253 +H 1.306796 0.951005 -0.730641 +H 2.869123 -1.656510 -0.489549 +H 1.463788 -1.139658 -1.110823 diff --git a/structures_3d/OBSIQMZKFXFYLV-QMMMGPOBSA-N.pdb b/structures_3d/OBSIQMZKFXFYLV-QMMMGPOBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..14445d9c2f6360c31aea934e8263ab86b145128b --- /dev/null +++ b/structures_3d/OBSIQMZKFXFYLV-QMMMGPOBSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -2.446 1.176 -1.459 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.095 -0.136 -1.771 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.309 -0.878 -0.888 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.862 -0.312 0.314 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.229 1.006 0.622 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.015 1.746 -0.263 1.00 0.00 C +HETATM 7 C7 UNL 1 0.015 -1.105 1.258 1.00 0.00 C +HETATM 8 C8 UNL 1 1.523 -1.098 0.943 1.00 0.00 C +HETATM 9 C9 UNL 1 2.118 0.319 1.051 1.00 0.00 C +HETATM 10 O1 UNL 1 2.600 0.768 2.086 1.00 0.00 O +HETATM 11 N1 UNL 1 2.067 1.094 -0.077 1.00 0.00 N +HETATM 12 N2 UNL 1 1.857 -1.712 -0.366 1.00 0.00 N +HETATM 13 H1 UNL 1 -3.064 1.751 -2.144 1.00 0.00 H +HETATM 14 H2 UNL 1 -2.440 -0.585 -2.699 1.00 0.00 H +HETATM 15 H3 UNL 1 -1.048 -1.905 -1.141 1.00 0.00 H +HETATM 16 H4 UNL 1 -0.904 1.465 1.553 1.00 0.00 H +HETATM 17 H5 UNL 1 -2.298 2.766 -0.014 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.347 -2.142 1.281 1.00 0.00 H +HETATM 19 H7 UNL 1 -0.137 -0.724 2.277 1.00 0.00 H +HETATM 20 H8 UNL 1 2.031 -1.704 1.704 1.00 0.00 H +HETATM 21 H9 UNL 1 2.344 2.058 0.063 1.00 0.00 H +HETATM 22 H10 UNL 1 1.307 0.951 -0.731 1.00 0.00 H +HETATM 23 H11 UNL 1 2.869 -1.657 -0.490 1.00 0.00 H +HETATM 24 H12 UNL 1 1.464 -1.140 -1.111 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 15 +CONECT 4 5 7 +CONECT 5 6 6 16 +CONECT 6 17 +CONECT 7 8 18 19 +CONECT 8 9 12 20 +CONECT 9 10 10 11 +CONECT 11 21 22 +CONECT 12 23 24 +END diff --git a/structures_3d/OBSIQMZKFXFYLV-QMMMGPOBSA-N.sdf b/structures_3d/OBSIQMZKFXFYLV-QMMMGPOBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d53d7beceaf19a86fa2bfb3334a8530407df9689 --- /dev/null +++ b/structures_3d/OBSIQMZKFXFYLV-QMMMGPOBSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -2.4459 1.1759 -1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0951 -0.1362 -1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3093 -0.8780 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8623 -0.3123 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2293 1.0056 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0153 1.7459 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0151 -1.1049 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5229 -1.0983 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1185 0.3188 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6004 0.7677 2.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0675 1.0937 -0.0775 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8566 -1.7123 -0.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0637 1.7508 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4401 -0.5854 -2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0482 -1.9046 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9042 1.4653 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2978 2.7659 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3470 -2.1418 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1371 -0.7242 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0307 -1.7039 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3440 2.0575 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3068 0.9510 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8691 -1.6565 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4638 -1.1397 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 12 1 0 + 6 1 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 5 16 1 0 + 6 17 1 0 + 7 18 1 0 + 7 19 1 0 + 8 20 1 0 + 11 21 1 0 + 11 22 1 0 + 12 23 1 0 + 12 24 1 0 +M END diff --git a/structures_3d/OBSIQMZKFXFYLV-QMMMGPOBSA-N.xyz b/structures_3d/OBSIQMZKFXFYLV-QMMMGPOBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7013f004db8f967f6690b6c9cdb47f768b0e1805 --- /dev/null +++ b/structures_3d/OBSIQMZKFXFYLV-QMMMGPOBSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -2.445865 1.175874 -1.458998 +C -2.095130 -0.136196 -1.770710 +C -1.309313 -0.878003 -0.888070 +C -0.862277 -0.312265 0.313622 +C -1.229260 1.005646 0.621515 +C -2.015307 1.745868 -0.262553 +C 0.015112 -1.104945 1.257881 +C 1.522943 -1.098327 0.943168 +C 2.118466 0.318778 1.050612 +O 2.600364 0.767677 2.086408 +N 2.067498 1.093683 -0.077457 +N 1.856577 -1.712324 -0.365978 +H -3.063720 1.750837 -2.144064 +H -2.440073 -0.585421 -2.698671 +H -1.048247 -1.904565 -1.140740 +H -0.904241 1.465328 1.553427 +H -2.297844 2.765880 -0.014056 +H -0.347008 -2.141770 1.281124 +H -0.137120 -0.724227 2.277022 +H 2.030721 -1.703868 1.704277 +H 2.344018 2.057502 0.063253 +H 1.306796 0.951005 -0.730641 +H 2.869123 -1.656510 -0.489549 +H 1.463788 -1.139658 -1.110823 diff --git a/structures_3d/OCAMOZRUFKPMGK-UHFFFAOYSA-N.pdb b/structures_3d/OCAMOZRUFKPMGK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4e7bdf0dfcef6230cad05895531bf119e98b54b3 --- /dev/null +++ b/structures_3d/OCAMOZRUFKPMGK-UHFFFAOYSA-N.pdb @@ -0,0 +1,85 @@ +HETATM 1 C1 UNL 1 0.019 0.174 0.422 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.450 -0.261 0.558 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.259 0.739 1.386 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.640 0.272 1.868 1.00 0.00 C +HETATM 5 N1 UNL 1 -4.724 0.100 0.812 1.00 0.00 N1+ +HETATM 6 C5 UNL 1 -4.674 -1.276 0.091 1.00 0.00 C +HETATM 7 C6 UNL 1 -5.851 -1.381 -0.917 1.00 0.00 C +HETATM 8 N2 UNL 1 -6.763 -0.211 -0.886 1.00 0.00 N +HETATM 9 C7 UNL 1 -5.968 1.002 -1.208 1.00 0.00 C +HETATM 10 C8 UNL 1 -4.752 1.215 -0.266 1.00 0.00 C +HETATM 11 C9 UNL 1 -7.261 -0.067 0.504 1.00 0.00 C +HETATM 12 C10 UNL 1 -6.126 0.151 1.537 1.00 0.00 C +HETATM 13 C11 UNL 1 0.818 -0.816 -0.433 1.00 0.00 C +HETATM 14 C12 UNL 1 2.258 -0.369 -0.731 1.00 0.00 C +HETATM 15 C13 UNL 1 3.159 -0.377 0.507 1.00 0.00 C +HETATM 16 N3 UNL 1 4.627 -0.090 0.205 1.00 0.00 N1+ +HETATM 17 C14 UNL 1 5.421 -0.047 1.558 1.00 0.00 C +HETATM 18 C15 UNL 1 6.918 0.237 1.280 1.00 0.00 C +HETATM 19 N4 UNL 1 7.223 0.398 -0.162 1.00 0.00 N +HETATM 20 C16 UNL 1 6.807 -0.850 -0.853 1.00 0.00 C +HETATM 21 C17 UNL 1 5.302 -1.187 -0.670 1.00 0.00 C +HETATM 22 C18 UNL 1 6.386 1.511 -0.680 1.00 0.00 C +HETATM 23 C19 UNL 1 4.862 1.277 -0.497 1.00 0.00 C +HETATM 24 H1 UNL 1 0.469 0.251 1.418 1.00 0.00 H +HETATM 25 H2 UNL 1 0.062 1.171 -0.033 1.00 0.00 H +HETATM 26 H3 UNL 1 -1.494 -1.253 1.023 1.00 0.00 H +HETATM 27 H4 UNL 1 -1.878 -0.341 -0.446 1.00 0.00 H +HETATM 28 H5 UNL 1 -1.680 0.967 2.292 1.00 0.00 H +HETATM 29 H6 UNL 1 -2.338 1.690 0.847 1.00 0.00 H +HETATM 30 H7 UNL 1 -3.566 -0.676 2.415 1.00 0.00 H +HETATM 31 H8 UNL 1 -4.013 1.029 2.569 1.00 0.00 H +HETATM 32 H9 UNL 1 -3.720 -1.351 -0.429 1.00 0.00 H +HETATM 33 H10 UNL 1 -4.740 -2.048 0.866 1.00 0.00 H +HETATM 34 H11 UNL 1 -5.451 -1.505 -1.932 1.00 0.00 H +HETATM 35 H12 UNL 1 -6.419 -2.298 -0.718 1.00 0.00 H +HETATM 36 H13 UNL 1 -5.616 0.943 -2.246 1.00 0.00 H +HETATM 37 H14 UNL 1 -6.616 1.887 -1.173 1.00 0.00 H +HETATM 38 H15 UNL 1 -4.812 2.173 0.261 1.00 0.00 H +HETATM 39 H16 UNL 1 -3.817 1.145 -0.830 1.00 0.00 H +HETATM 40 H17 UNL 1 -7.969 0.769 0.557 1.00 0.00 H +HETATM 41 H18 UNL 1 -7.842 -0.955 0.781 1.00 0.00 H +HETATM 42 H19 UNL 1 -6.118 -0.634 2.300 1.00 0.00 H +HETATM 43 H20 UNL 1 -6.204 1.138 2.006 1.00 0.00 H +HETATM 44 H21 UNL 1 0.830 -1.799 0.052 1.00 0.00 H +HETATM 45 H22 UNL 1 0.302 -0.947 -1.393 1.00 0.00 H +HETATM 46 H23 UNL 1 2.655 -1.050 -1.490 1.00 0.00 H +HETATM 47 H24 UNL 1 2.230 0.630 -1.179 1.00 0.00 H +HETATM 48 H25 UNL 1 2.832 0.386 1.221 1.00 0.00 H +HETATM 49 H26 UNL 1 3.126 -1.355 1.002 1.00 0.00 H +HETATM 50 H27 UNL 1 4.970 0.745 2.166 1.00 0.00 H +HETATM 51 H28 UNL 1 5.280 -1.021 2.040 1.00 0.00 H +HETATM 52 H29 UNL 1 7.528 -0.574 1.698 1.00 0.00 H +HETATM 53 H30 UNL 1 7.226 1.138 1.825 1.00 0.00 H +HETATM 54 H31 UNL 1 7.415 -1.690 -0.493 1.00 0.00 H +HETATM 55 H32 UNL 1 7.034 -0.767 -1.923 1.00 0.00 H +HETATM 56 H33 UNL 1 4.794 -1.198 -1.638 1.00 0.00 H +HETATM 57 H34 UNL 1 5.160 -2.142 -0.154 1.00 0.00 H +HETATM 58 H35 UNL 1 6.605 1.669 -1.743 1.00 0.00 H +HETATM 59 H36 UNL 1 6.672 2.448 -0.185 1.00 0.00 H +HETATM 60 H37 UNL 1 4.406 2.046 0.135 1.00 0.00 H +HETATM 61 H38 UNL 1 4.362 1.236 -1.469 1.00 0.00 H +CONECT 1 2 13 24 25 +CONECT 2 3 26 27 +CONECT 3 4 28 29 +CONECT 4 5 30 31 +CONECT 5 6 10 12 +CONECT 6 7 32 33 +CONECT 7 8 34 35 +CONECT 8 9 11 +CONECT 9 10 36 37 +CONECT 10 38 39 +CONECT 11 12 40 41 +CONECT 12 42 43 +CONECT 13 14 44 45 +CONECT 14 15 46 47 +CONECT 15 16 48 49 +CONECT 16 17 21 23 +CONECT 17 18 50 51 +CONECT 18 19 52 53 +CONECT 19 20 22 +CONECT 20 21 54 55 +CONECT 21 56 57 +CONECT 22 23 58 59 +CONECT 23 60 61 +END diff --git a/structures_3d/OCAMOZRUFKPMGK-UHFFFAOYSA-N.sdf b/structures_3d/OCAMOZRUFKPMGK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..beaf87373f317466fd73bfcc1ab0481d9a16fd18 --- /dev/null +++ b/structures_3d/OCAMOZRUFKPMGK-UHFFFAOYSA-N.sdf @@ -0,0 +1,131 @@ + + RDKit 3D + + 61 64 0 0 0 0 0 0 0 0999 V2000 + 0.0195 0.1740 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4499 -0.2612 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2591 0.7390 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6401 0.2715 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7245 0.0998 0.8119 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6743 -1.2762 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8506 -1.3815 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7629 -0.2109 -0.8864 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9678 1.0015 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7518 1.2148 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2607 -0.0671 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1264 0.1512 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8176 -0.8161 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2581 -0.3688 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1594 -0.3772 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6271 -0.0895 0.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4206 -0.0471 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9183 0.2372 1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2233 0.3983 -0.1624 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8074 -0.8497 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3022 -1.1872 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3862 1.5110 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8616 1.2770 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4695 0.2509 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0621 1.1707 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4939 -1.2528 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8776 -0.3411 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6802 0.9672 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3384 1.6899 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5660 -0.6756 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0130 1.0288 2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7199 -1.3505 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7403 -2.0479 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4506 -1.5050 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4194 -2.2985 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6163 0.9434 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6158 1.8865 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8115 2.1730 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8175 1.1453 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9692 0.7690 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8420 -0.9555 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1175 -0.6339 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2039 1.1378 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8300 -1.7994 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3021 -0.9467 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6553 -1.0500 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2303 0.6303 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8325 0.3861 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1259 -1.3548 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9702 0.7447 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2799 -1.0206 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5277 -0.5740 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2261 1.1385 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4148 -1.6898 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0343 -0.7674 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7939 -1.1978 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1604 -2.1423 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6049 1.6690 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6725 2.4475 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4056 2.0460 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3619 1.2363 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 8 11 1 0 + 11 12 1 0 + 1 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 19 22 1 0 + 22 23 1 0 + 10 5 1 0 + 21 16 1 0 + 12 5 1 0 + 23 16 1 0 + 1 24 1 0 + 1 25 1 0 + 2 26 1 0 + 2 27 1 0 + 3 28 1 0 + 3 29 1 0 + 4 30 1 0 + 4 31 1 0 + 6 32 1 0 + 6 33 1 0 + 7 34 1 0 + 7 35 1 0 + 9 36 1 0 + 9 37 1 0 + 10 38 1 0 + 10 39 1 0 + 11 40 1 0 + 11 41 1 0 + 12 42 1 0 + 12 43 1 0 + 13 44 1 0 + 13 45 1 0 + 14 46 1 0 + 14 47 1 0 + 15 48 1 0 + 15 49 1 0 + 17 50 1 0 + 17 51 1 0 + 18 52 1 0 + 18 53 1 0 + 20 54 1 0 + 20 55 1 0 + 21 56 1 0 + 21 57 1 0 + 22 58 1 0 + 22 59 1 0 + 23 60 1 0 + 23 61 1 0 +M CHG 2 5 1 16 1 +M END diff --git a/structures_3d/OCAMOZRUFKPMGK-UHFFFAOYSA-N.xyz b/structures_3d/OCAMOZRUFKPMGK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c447c1185d5e6b37117bfc08a045db98734367ba --- /dev/null +++ b/structures_3d/OCAMOZRUFKPMGK-UHFFFAOYSA-N.xyz @@ -0,0 +1,63 @@ +61 + +C 0.019467 0.173968 0.422056 +C -1.449857 -0.261247 0.557939 +C -2.259132 0.739000 1.386211 +C -3.640143 0.271521 1.868281 +N -4.724470 0.099835 0.811859 +C -4.674293 -1.276154 0.091275 +C -5.850594 -1.381451 -0.917191 +N -6.762861 -0.210942 -0.886387 +C -5.967816 1.001542 -1.207924 +C -4.751840 1.214763 -0.265740 +C -7.260690 -0.067113 0.503512 +C -6.126409 0.151164 1.536828 +C 0.817627 -0.816077 -0.433333 +C 2.258123 -0.368806 -0.730635 +C 3.159422 -0.377247 0.506807 +N 4.627147 -0.089536 0.204575 +C 5.420575 -0.047121 1.557653 +C 6.918289 0.237163 1.279825 +N 7.223347 0.398317 -0.162360 +C 6.807395 -0.849707 -0.852751 +C 5.302186 -1.187237 -0.669983 +C 6.386171 1.510988 -0.679704 +C 4.861566 1.276973 -0.496870 +H 0.469478 0.250936 1.418225 +H 0.062140 1.170674 -0.033293 +H -1.493939 -1.252778 1.023144 +H -1.877612 -0.341149 -0.445642 +H -1.680174 0.967200 2.291632 +H -2.338449 1.689945 0.847325 +H -3.566033 -0.675608 2.415146 +H -4.012964 1.028837 2.568816 +H -3.719853 -1.350530 -0.429410 +H -4.740325 -2.047919 0.865595 +H -5.450591 -1.504980 -1.931730 +H -6.419376 -2.298492 -0.718123 +H -5.616337 0.943419 -2.245855 +H -6.615824 1.886517 -1.172606 +H -4.811544 2.173032 0.260912 +H -3.817462 1.145346 -0.830439 +H -7.969189 0.769034 0.557230 +H -7.842013 -0.955496 0.780871 +H -6.117539 -0.633930 2.300366 +H -6.203918 1.137756 2.006178 +H 0.830041 -1.799361 0.052456 +H 0.302134 -0.946719 -1.393287 +H 2.655274 -1.050048 -1.489787 +H 2.230292 0.630251 -1.179143 +H 2.832478 0.386143 1.221410 +H 3.125948 -1.354834 1.001586 +H 4.970199 0.744674 2.165965 +H 5.279855 -1.020627 2.039621 +H 7.527727 -0.573980 1.697665 +H 7.226113 1.138496 1.824669 +H 7.414813 -1.689785 -0.493019 +H 7.034349 -0.767350 -1.923188 +H 4.793867 -1.197816 -1.637886 +H 5.160403 -2.142313 -0.153669 +H 6.604860 1.668978 -1.743381 +H 6.672473 2.447540 -0.184825 +H 4.405620 2.046048 0.135247 +H 4.361871 1.236293 -1.469257 diff --git a/structures_3d/ODGCEQLVLXJUCC-UHFFFAOYSA-N.pdb b/structures_3d/ODGCEQLVLXJUCC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e1a1429af2ed6c9b6935fabe639d987fa625985 --- /dev/null +++ b/structures_3d/ODGCEQLVLXJUCC-UHFFFAOYSA-N.pdb @@ -0,0 +1,7 @@ +HETATM 1 B1 UNL 1 0.005 -0.027 0.003 1.00 0.00 B1- +HETATM 2 F1 UNL 1 -1.094 -0.955 -0.074 1.00 0.00 F +HETATM 3 F2 UNL 1 0.271 0.366 1.377 1.00 0.00 F +HETATM 4 F3 UNL 1 1.210 -0.550 -0.587 1.00 0.00 F +HETATM 5 F4 UNL 1 -0.391 1.165 -0.719 1.00 0.00 F +CONECT 1 2 3 4 5 +END diff --git a/structures_3d/ODGCEQLVLXJUCC-UHFFFAOYSA-N.sdf b/structures_3d/ODGCEQLVLXJUCC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8e8f5a20a12ee5c36f0590384ef2a0bb716f8e6f --- /dev/null +++ b/structures_3d/ODGCEQLVLXJUCC-UHFFFAOYSA-N.sdf @@ -0,0 +1,15 @@ + + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0045 -0.0266 0.0027 B 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0940 -0.9548 -0.0737 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2706 0.3660 1.3770 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2104 -0.5496 -0.5869 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3915 1.1650 -0.7192 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/ODGCEQLVLXJUCC-UHFFFAOYSA-N.xyz b/structures_3d/ODGCEQLVLXJUCC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..49f6575b12166810da2a12586fd0be28cc12829b --- /dev/null +++ b/structures_3d/ODGCEQLVLXJUCC-UHFFFAOYSA-N.xyz @@ -0,0 +1,7 @@ +5 + +B 0.004504 -0.026554 0.002750 +F -1.094034 -0.954798 -0.073668 +F 0.270602 0.365991 1.377016 +F 1.210414 -0.549601 -0.586889 +F -0.391486 1.164962 -0.719208 diff --git a/structures_3d/ODKNJVUHOIMIIZ-RRKCRQDMSA-N.pdb b/structures_3d/ODKNJVUHOIMIIZ-RRKCRQDMSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b111ecdcdd1a7671f540cba3d24f7dd8d4c7e763 --- /dev/null +++ b/structures_3d/ODKNJVUHOIMIIZ-RRKCRQDMSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 -0.367 -0.467 1.451 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.859 -0.693 1.437 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.310 -0.087 0.110 1.00 0.00 C +HETATM 4 O1 UNL 1 -1.335 0.925 -0.237 1.00 0.00 O +HETATM 5 C4 UNL 1 -0.232 0.840 0.684 1.00 0.00 C +HETATM 6 N1 UNL 1 1.045 0.979 -0.004 1.00 0.00 N +HETATM 7 C5 UNL 1 1.195 0.588 -1.323 1.00 0.00 C +HETATM 8 C6 UNL 1 2.370 0.660 -1.947 1.00 0.00 C +HETATM 9 C7 UNL 1 3.553 1.158 -1.223 1.00 0.00 C +HETATM 10 O2 UNL 1 4.662 1.242 -1.739 1.00 0.00 O +HETATM 11 N2 UNL 1 3.322 1.515 0.081 1.00 0.00 N +HETATM 12 C8 UNL 1 2.126 1.427 0.748 1.00 0.00 C +HETATM 13 O3 UNL 1 2.058 1.728 1.938 1.00 0.00 O +HETATM 14 F1 UNL 1 2.532 0.284 -3.228 1.00 0.00 F +HETATM 15 C9 UNL 1 -2.413 -1.104 -1.034 1.00 0.00 C +HETATM 16 O4 UNL 1 -1.224 -1.878 -1.166 1.00 0.00 O +HETATM 17 O5 UNL 1 -2.456 0.004 2.538 1.00 0.00 O +HETATM 18 H1 UNL 1 0.147 -1.280 0.927 1.00 0.00 H +HETATM 19 H2 UNL 1 0.061 -0.392 2.455 1.00 0.00 H +HETATM 20 H3 UNL 1 -2.132 -1.746 1.547 1.00 0.00 H +HETATM 21 H4 UNL 1 -3.274 0.424 0.210 1.00 0.00 H +HETATM 22 H5 UNL 1 -0.349 1.684 1.375 1.00 0.00 H +HETATM 23 H6 UNL 1 0.321 0.216 -1.845 1.00 0.00 H +HETATM 24 H7 UNL 1 4.115 1.840 0.612 1.00 0.00 H +HETATM 25 H8 UNL 1 -3.245 -1.791 -0.853 1.00 0.00 H +HETATM 26 H9 UNL 1 -2.576 -0.584 -1.984 1.00 0.00 H +HETATM 27 H10 UNL 1 -1.358 -2.478 -1.921 1.00 0.00 H +HETATM 28 H11 UNL 1 -2.373 0.963 2.393 1.00 0.00 H +CONECT 1 2 5 18 19 +CONECT 2 3 17 20 +CONECT 3 4 15 21 +CONECT 4 5 +CONECT 5 6 22 +CONECT 6 7 12 +CONECT 7 8 8 23 +CONECT 8 9 14 +CONECT 9 10 10 11 +CONECT 11 12 24 +CONECT 12 13 13 +CONECT 15 16 25 26 +CONECT 16 27 +CONECT 17 28 +END diff --git a/structures_3d/ODKNJVUHOIMIIZ-RRKCRQDMSA-N.sdf b/structures_3d/ODKNJVUHOIMIIZ-RRKCRQDMSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..75b5efac67fb7700dace705f8b18f4f72cf71e69 --- /dev/null +++ b/structures_3d/ODKNJVUHOIMIIZ-RRKCRQDMSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + -0.3673 -0.4670 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8595 -0.6930 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3103 -0.0865 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3353 0.9249 -0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2322 0.8399 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0445 0.9793 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1948 0.5884 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3695 0.6602 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5530 1.1583 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6616 1.2419 -1.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3223 1.5149 0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1258 1.4266 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0580 1.7282 1.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5323 0.2838 -3.2285 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4128 -1.1037 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2235 -1.8775 -1.1662 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4559 0.0035 2.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1467 -1.2802 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0607 -0.3918 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1316 -1.7465 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2744 0.4245 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3488 1.6843 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3205 0.2159 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1146 1.8403 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2448 -1.7913 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5763 -0.5843 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3582 -2.4782 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3734 0.9626 2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 8 14 1 0 + 3 15 1 0 + 15 16 1 0 + 2 17 1 0 + 5 1 1 0 + 12 6 1 0 + 1 18 1 0 + 1 19 1 0 + 2 20 1 0 + 3 21 1 0 + 5 22 1 0 + 7 23 1 0 + 11 24 1 0 + 15 25 1 0 + 15 26 1 0 + 16 27 1 0 + 17 28 1 0 +M END diff --git a/structures_3d/ODKNJVUHOIMIIZ-RRKCRQDMSA-N.xyz b/structures_3d/ODKNJVUHOIMIIZ-RRKCRQDMSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ff671ca973e108cb164726678db5536a5298ad67 --- /dev/null +++ b/structures_3d/ODKNJVUHOIMIIZ-RRKCRQDMSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -0.367284 -0.467029 1.450832 +C -1.859481 -0.693035 1.437054 +C -2.310323 -0.086511 0.109513 +O -1.335340 0.924934 -0.236984 +C -0.232203 0.839876 0.683619 +N 1.044525 0.979334 -0.004101 +C 1.194775 0.588409 -1.323230 +C 2.369546 0.660238 -1.947003 +C 3.553023 1.158339 -1.222671 +O 4.661607 1.241948 -1.738520 +N 3.322328 1.514907 0.080576 +C 2.125840 1.426607 0.748498 +O 2.058007 1.728236 1.937668 +F 2.532289 0.283842 -3.228486 +C -2.412754 -1.103651 -1.034372 +O -1.223537 -1.877546 -1.166231 +O -2.455929 0.003525 2.537874 +H 0.146732 -1.280226 0.926563 +H 0.060686 -0.391828 2.455487 +H -2.131647 -1.746469 1.547304 +H -3.274435 0.424467 0.210445 +H -0.348841 1.684269 1.374938 +H 0.320509 0.215861 -1.845289 +H 4.114613 1.840330 0.612345 +H -3.244841 -1.791338 -0.853159 +H -2.576347 -0.584329 -1.984230 +H -1.358155 -2.478221 -1.921191 +H -2.373363 0.962647 2.392752 diff --git a/structures_3d/ODKSFYDXXFIFQN-BYPYZUCNSA-N.pdb b/structures_3d/ODKSFYDXXFIFQN-BYPYZUCNSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..12d60975d9ec29f7c8e9bbbe720ab319f7c3c37b --- /dev/null +++ b/structures_3d/ODKSFYDXXFIFQN-BYPYZUCNSA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 -0.377 -0.146 -1.116 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.010 0.301 0.207 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.509 -0.014 0.284 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.047 0.318 1.681 1.00 0.00 C +HETATM 5 O1 UNL 1 -3.833 1.212 1.961 1.00 0.00 O +HETATM 6 O2 UNL 1 -2.588 -0.509 2.641 1.00 0.00 O +HETATM 7 N1 UNL 1 -3.260 0.758 -0.736 1.00 0.00 N +HETATM 8 C5 UNL 1 1.117 0.173 -1.184 1.00 0.00 C +HETATM 9 N2 UNL 1 1.824 -0.628 -0.188 1.00 0.00 N +HETATM 10 C6 UNL 1 3.100 -0.558 -0.150 1.00 0.00 C +HETATM 11 N3 UNL 1 3.787 -1.300 0.744 1.00 0.00 N +HETATM 12 N4 UNL 1 3.954 0.170 -0.902 1.00 0.00 N +HETATM 13 H1 UNL 1 -0.530 -1.224 -1.249 1.00 0.00 H +HETATM 14 H2 UNL 1 -0.872 0.358 -1.955 1.00 0.00 H +HETATM 15 H3 UNL 1 -0.496 -0.195 1.040 1.00 0.00 H +HETATM 16 H4 UNL 1 -0.846 1.377 0.351 1.00 0.00 H +HETATM 17 H5 UNL 1 -2.693 -1.078 0.100 1.00 0.00 H +HETATM 18 H6 UNL 1 -3.009 -0.182 3.462 1.00 0.00 H +HETATM 19 H7 UNL 1 -3.176 1.750 -0.502 1.00 0.00 H +HETATM 20 H8 UNL 1 -4.255 0.559 -0.613 1.00 0.00 H +HETATM 21 H9 UNL 1 1.273 1.243 -1.004 1.00 0.00 H +HETATM 22 H10 UNL 1 1.478 -0.068 -2.191 1.00 0.00 H +HETATM 23 H11 UNL 1 4.559 -1.794 0.313 1.00 0.00 H +HETATM 24 H12 UNL 1 3.155 -1.958 1.191 1.00 0.00 H +HETATM 25 H13 UNL 1 3.515 0.920 -1.419 1.00 0.00 H +HETATM 26 H14 UNL 1 4.736 0.517 -0.358 1.00 0.00 H +CONECT 1 2 8 13 14 +CONECT 2 3 15 16 +CONECT 3 4 7 17 +CONECT 4 5 5 6 +CONECT 6 18 +CONECT 7 19 20 +CONECT 8 9 21 22 +CONECT 9 10 10 +CONECT 10 11 12 +CONECT 11 23 24 +CONECT 12 25 26 +END diff --git a/structures_3d/ODKSFYDXXFIFQN-BYPYZUCNSA-N.sdf b/structures_3d/ODKSFYDXXFIFQN-BYPYZUCNSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3907e00f65825ad3a6d46b35624f61f892be7644 --- /dev/null +++ b/structures_3d/ODKSFYDXXFIFQN-BYPYZUCNSA-N.sdf @@ -0,0 +1,56 @@ + + RDKit 3D + + 26 25 0 0 0 0 0 0 0 0999 V2000 + -0.3765 -0.1462 -1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0100 0.3010 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5086 -0.0137 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0472 0.3175 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8329 1.2116 1.9611 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5876 -0.5091 2.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2598 0.7584 -0.7363 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1171 0.1726 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8239 -0.6277 -0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0995 -0.5580 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7873 -1.2998 0.7441 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9544 0.1695 -0.9018 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5300 -1.2242 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8716 0.3577 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4961 -0.1953 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8458 1.3774 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6927 -1.0784 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0093 -0.1824 3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1761 1.7504 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2545 0.5586 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2734 1.2429 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4779 -0.0681 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5589 -1.7938 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1553 -1.9580 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5147 0.9198 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7361 0.5171 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 3 7 1 0 + 1 8 1 0 + 8 9 1 0 + 9 10 2 3 + 10 11 1 0 + 10 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 3 17 1 0 + 6 18 1 0 + 7 19 1 0 + 7 20 1 0 + 8 21 1 0 + 8 22 1 0 + 11 23 1 0 + 11 24 1 0 + 12 25 1 0 + 12 26 1 0 +M END diff --git a/structures_3d/ODKSFYDXXFIFQN-BYPYZUCNSA-N.xyz b/structures_3d/ODKSFYDXXFIFQN-BYPYZUCNSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..74821209f90cf3b6254b3452835e4cea65da15d1 --- /dev/null +++ b/structures_3d/ODKSFYDXXFIFQN-BYPYZUCNSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -0.376530 -0.146199 -1.116450 +C -1.010034 0.301020 0.207303 +C -2.508596 -0.013735 0.283863 +C -3.047151 0.317545 1.681404 +O -3.832878 1.211612 1.961139 +O -2.587554 -0.509056 2.640681 +N -3.259815 0.758421 -0.736289 +C 1.117100 0.172613 -1.183987 +N 1.823946 -0.627724 -0.188037 +C 3.099543 -0.557986 -0.150126 +N 3.787324 -1.299810 0.744085 +N 3.954389 0.169520 -0.901800 +H -0.529973 -1.224246 -1.249331 +H -0.871621 0.357658 -1.954534 +H -0.496051 -0.195284 1.039892 +H -0.845799 1.377443 0.350687 +H -2.692709 -1.078356 0.100195 +H -3.009328 -0.182426 3.462417 +H -3.176052 1.750434 -0.501710 +H -4.254512 0.558581 -0.613419 +H 1.273406 1.242894 -1.004289 +H 1.477889 -0.068102 -2.191268 +H 4.558933 -1.793771 0.312621 +H 3.155330 -1.957969 1.190961 +H 3.514652 0.919830 -1.419034 +H 4.736093 0.517092 -0.358292 diff --git a/structures_3d/ODKSFYDXXFIFQN-UHFFFAOYSA-O.pdb b/structures_3d/ODKSFYDXXFIFQN-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ac835b0278b336d029955a31fee18b770b5cb893 --- /dev/null +++ b/structures_3d/ODKSFYDXXFIFQN-UHFFFAOYSA-O.pdb @@ -0,0 +1,39 @@ +HETATM 1 O1 UNL 1 -2.764 -2.310 0.316 1.00 0.00 O +HETATM 2 C1 UNL 1 -1.858 -1.310 0.348 1.00 0.00 C +HETATM 3 O2 UNL 1 -0.731 -1.484 0.801 1.00 0.00 O +HETATM 4 C2 UNL 1 -2.426 0.004 -0.219 1.00 0.00 C +HETATM 5 C3 UNL 1 -1.353 1.105 -0.280 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.232 0.852 -1.307 1.00 0.00 C +HETATM 7 C5 UNL 1 1.164 1.007 -0.703 1.00 0.00 C +HETATM 8 N1 UNL 1 1.418 -0.046 0.289 1.00 0.00 N +HETATM 9 C6 UNL 1 2.553 -0.238 0.961 1.00 0.00 C +HETATM 10 N2 UNL 1 3.621 0.542 0.782 1.00 0.00 N1+ +HETATM 11 N3 UNL 1 2.627 -1.240 1.841 1.00 0.00 N +HETATM 12 N4 UNL 1 -3.013 -0.229 -1.548 1.00 0.00 N +HETATM 13 H1 UNL 1 -2.329 -3.114 0.667 1.00 0.00 H +HETATM 14 H2 UNL 1 -3.214 0.325 0.473 1.00 0.00 H +HETATM 15 H3 UNL 1 -0.932 1.242 0.724 1.00 0.00 H +HETATM 16 H4 UNL 1 -1.840 2.057 -0.531 1.00 0.00 H +HETATM 17 H5 UNL 1 -0.311 -0.150 -1.746 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.341 1.568 -2.131 1.00 0.00 H +HETATM 19 H7 UNL 1 1.910 0.912 -1.499 1.00 0.00 H +HETATM 20 H8 UNL 1 1.262 1.982 -0.215 1.00 0.00 H +HETATM 21 H9 UNL 1 0.663 -0.708 0.492 1.00 0.00 H +HETATM 22 H10 UNL 1 3.599 1.307 0.121 1.00 0.00 H +HETATM 23 H11 UNL 1 4.480 0.393 1.292 1.00 0.00 H +HETATM 24 H12 UNL 1 1.826 -1.842 2.000 1.00 0.00 H +HETATM 25 H13 UNL 1 3.466 -1.427 2.371 1.00 0.00 H +HETATM 26 H14 UNL 1 -3.557 0.587 -1.831 1.00 0.00 H +HETATM 27 H15 UNL 1 -3.689 -0.995 -1.470 1.00 0.00 H +CONECT 1 2 13 +CONECT 2 3 3 4 +CONECT 4 5 12 14 +CONECT 5 6 15 16 +CONECT 6 7 17 18 +CONECT 7 8 19 20 +CONECT 8 9 21 +CONECT 9 10 10 11 +CONECT 10 22 23 +CONECT 11 24 25 +CONECT 12 26 27 +END diff --git a/structures_3d/ODKSFYDXXFIFQN-UHFFFAOYSA-O.sdf b/structures_3d/ODKSFYDXXFIFQN-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b3b3238d62ec24e2577c9ea136204078905c9899 --- /dev/null +++ b/structures_3d/ODKSFYDXXFIFQN-UHFFFAOYSA-O.sdf @@ -0,0 +1,59 @@ + + RDKit 3D + + 27 26 0 0 0 0 0 0 0 0999 V2000 + -2.7643 -2.3105 0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8576 -1.3099 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7307 -1.4842 0.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4256 0.0041 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3533 1.1045 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2324 0.8518 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1636 1.0069 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4177 -0.0460 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5534 -0.2383 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6206 0.5425 0.7822 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6270 -1.2399 1.8408 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0127 -0.2290 -1.5481 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3294 -3.1139 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2139 0.3254 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9319 1.2416 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8396 2.0566 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3109 -0.1496 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3410 1.5678 -2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9096 0.9123 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2619 1.9819 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6633 -0.7079 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5992 1.3073 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4801 0.3928 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8264 -1.8417 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4664 -1.4269 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5574 0.5867 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6889 -0.9951 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 4 12 1 0 + 1 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 6 17 1 0 + 6 18 1 0 + 7 19 1 0 + 7 20 1 0 + 8 21 1 0 + 10 22 1 0 + 10 23 1 0 + 11 24 1 0 + 11 25 1 0 + 12 26 1 0 + 12 27 1 0 +M CHG 1 10 1 +M END diff --git a/structures_3d/ODKSFYDXXFIFQN-UHFFFAOYSA-O.xyz b/structures_3d/ODKSFYDXXFIFQN-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..145aac561f06f8478405631b54b3db7555a0e2ae --- /dev/null +++ b/structures_3d/ODKSFYDXXFIFQN-UHFFFAOYSA-O.xyz @@ -0,0 +1,29 @@ +27 + +O -2.764294 -2.310488 0.315917 +C -1.857552 -1.309857 0.347594 +O -0.730680 -1.484221 0.801306 +C -2.425554 0.004121 -0.218959 +C -1.353269 1.104529 -0.279561 +C -0.232390 0.851842 -1.307367 +C 1.163615 1.006866 -0.703293 +N 1.417750 -0.046000 0.289319 +C 2.553360 -0.238286 0.960733 +N 3.620594 0.542478 0.782238 +N 2.627044 -1.239921 1.840825 +N -3.012724 -0.228971 -1.548110 +H -2.329401 -3.113891 0.667161 +H -3.213867 0.325404 0.472707 +H -0.931897 1.241647 0.724360 +H -1.839560 2.056577 -0.530996 +H -0.310858 -0.149596 -1.745895 +H -0.341036 1.567759 -2.130943 +H 1.909625 0.912293 -1.498962 +H 1.261888 1.981871 -0.215227 +H 0.663340 -0.707906 0.492059 +H 3.599197 1.307327 0.121463 +H 4.480051 0.392784 1.292288 +H 1.826420 -1.841656 2.000439 +H 3.466423 -1.426889 2.371415 +H -3.557372 0.586656 -1.830670 +H -3.688852 -0.995097 -1.469842 diff --git a/structures_3d/ODLHGICHYURWBS-LKONHMLTSA-N.pdb b/structures_3d/ODLHGICHYURWBS-LKONHMLTSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..636c12cd5c12b6843e68c913ecc48d75acca4c81 --- /dev/null +++ b/structures_3d/ODLHGICHYURWBS-LKONHMLTSA-N.pdb @@ -0,0 +1,321 @@ +HETATM 1 C1 UNL 1 -9.820 -4.634 -1.315 1.00 0.00 C +HETATM 2 C2 UNL 1 -9.380 -5.947 -0.679 1.00 0.00 C +HETATM 3 C3 UNL 1 -8.447 -5.737 0.520 1.00 0.00 C +HETATM 4 O1 UNL 1 -7.282 -5.011 0.107 1.00 0.00 O +HETATM 5 C4 UNL 1 -6.382 -4.805 1.191 1.00 0.00 C +HETATM 6 C5 UNL 1 -5.143 -3.994 0.772 1.00 0.00 C +HETATM 7 C6 UNL 1 -4.403 -4.519 -0.476 1.00 0.00 C +HETATM 8 C7 UNL 1 -5.159 -4.178 -1.776 1.00 0.00 C +HETATM 9 C8 UNL 1 -5.504 -2.687 -1.832 1.00 0.00 C +HETATM 10 C9 UNL 1 -6.139 -2.213 -0.505 1.00 0.00 C +HETATM 11 O2 UNL 1 -5.421 -2.591 0.661 1.00 0.00 O +HETATM 12 O3 UNL 1 -6.329 -0.786 -0.561 1.00 0.00 O +HETATM 13 C10 UNL 1 -5.170 0.006 -0.247 1.00 0.00 C +HETATM 14 C11 UNL 1 -5.102 1.218 -1.212 1.00 0.00 C +HETATM 15 O4 UNL 1 -4.163 2.220 -0.796 1.00 0.00 O +HETATM 16 C12 UNL 1 -4.336 2.660 0.553 1.00 0.00 C +HETATM 17 C13 UNL 1 -4.142 1.498 1.547 1.00 0.00 C +HETATM 18 C14 UNL 1 -5.177 0.403 1.245 1.00 0.00 C +HETATM 19 O5 UNL 1 -6.458 0.876 1.706 1.00 0.00 O +HETATM 20 O6 UNL 1 -4.311 1.936 2.905 1.00 0.00 O +HETATM 21 O7 UNL 1 -3.510 3.805 0.769 1.00 0.00 O +HETATM 22 C15 UNL 1 -2.094 3.644 0.923 1.00 0.00 C +HETATM 23 C16 UNL 1 -1.491 5.062 1.113 1.00 0.00 C +HETATM 24 O8 UNL 1 -0.056 5.052 1.160 1.00 0.00 O +HETATM 25 C17 UNL 1 0.560 4.444 0.030 1.00 0.00 C +HETATM 26 C18 UNL 1 0.112 2.975 -0.133 1.00 0.00 C +HETATM 27 C19 UNL 1 -1.409 2.906 -0.246 1.00 0.00 C +HETATM 28 O9 UNL 1 -1.829 3.452 -1.504 1.00 0.00 O +HETATM 29 O10 UNL 1 0.541 2.165 0.973 1.00 0.00 O +HETATM 30 O11 UNL 1 1.973 4.447 0.233 1.00 0.00 O +HETATM 31 C20 UNL 1 2.689 5.476 -0.474 1.00 0.00 C +HETATM 32 C21 UNL 1 4.033 5.641 0.263 1.00 0.00 C +HETATM 33 O12 UNL 1 4.751 4.394 0.298 1.00 0.00 O +HETATM 34 C22 UNL 1 4.977 3.763 -0.972 1.00 0.00 C +HETATM 35 C23 UNL 1 3.718 3.679 -1.867 1.00 0.00 C +HETATM 36 C24 UNL 1 2.948 5.003 -1.910 1.00 0.00 C +HETATM 37 O13 UNL 1 3.666 5.948 -2.712 1.00 0.00 O +HETATM 38 O14 UNL 1 4.055 3.272 -3.201 1.00 0.00 O +HETATM 39 O15 UNL 1 5.680 2.568 -0.639 1.00 0.00 O +HETATM 40 C25 UNL 1 5.334 1.244 -1.054 1.00 0.00 C +HETATM 41 C26 UNL 1 6.412 0.333 -0.377 1.00 0.00 C +HETATM 42 O16 UNL 1 6.149 -1.074 -0.473 1.00 0.00 O +HETATM 43 C27 UNL 1 4.876 -1.445 0.038 1.00 0.00 C +HETATM 44 C28 UNL 1 3.767 -0.768 -0.781 1.00 0.00 C +HETATM 45 C29 UNL 1 3.898 0.751 -0.753 1.00 0.00 C +HETATM 46 O17 UNL 1 3.360 1.281 0.467 1.00 0.00 O +HETATM 47 O18 UNL 1 3.832 -1.215 -2.150 1.00 0.00 O +HETATM 48 O19 UNL 1 4.687 -2.847 -0.160 1.00 0.00 O +HETATM 49 C30 UNL 1 5.409 -3.730 0.711 1.00 0.00 C +HETATM 50 C31 UNL 1 5.451 -5.115 0.017 1.00 0.00 C +HETATM 51 O20 UNL 1 4.193 -5.831 0.070 1.00 0.00 O +HETATM 52 C32 UNL 1 3.055 -5.025 0.399 1.00 0.00 C +HETATM 53 C33 UNL 1 3.239 -4.428 1.827 1.00 0.00 C +HETATM 54 C34 UNL 1 4.689 -3.967 2.050 1.00 0.00 C +HETATM 55 O21 UNL 1 4.742 -2.817 2.903 1.00 0.00 O +HETATM 56 O22 UNL 1 2.360 -3.308 2.079 1.00 0.00 O +HETATM 57 O23 UNL 1 1.877 -5.834 0.285 1.00 0.00 O +HETATM 58 C35 UNL 1 0.637 -5.179 0.587 1.00 0.00 C +HETATM 59 C36 UNL 1 -0.510 -6.197 0.355 1.00 0.00 C +HETATM 60 O24 UNL 1 -1.660 -5.611 -0.294 1.00 0.00 O +HETATM 61 C37 UNL 1 -2.085 -4.354 0.240 1.00 0.00 C +HETATM 62 O25 UNL 1 -3.133 -3.848 -0.583 1.00 0.00 O +HETATM 63 C38 UNL 1 -0.949 -3.293 0.260 1.00 0.00 C +HETATM 64 C39 UNL 1 0.369 -3.899 -0.230 1.00 0.00 C +HETATM 65 O26 UNL 1 0.320 -4.169 -1.641 1.00 0.00 O +HETATM 66 O27 UNL 1 -1.269 -2.119 -0.501 1.00 0.00 O +HETATM 67 C40 UNL 1 -0.948 -6.942 1.633 1.00 0.00 C +HETATM 68 O28 UNL 1 0.107 -7.382 2.478 1.00 0.00 O +HETATM 69 C41 UNL 1 0.862 -8.477 1.952 1.00 0.00 C +HETATM 70 C42 UNL 1 1.851 -9.002 3.007 1.00 0.00 C +HETATM 71 C43 UNL 1 1.153 -9.430 4.293 1.00 0.00 C +HETATM 72 O29 UNL 1 2.814 -7.994 3.320 1.00 0.00 O +HETATM 73 C44 UNL 1 5.957 -5.009 -1.431 1.00 0.00 C +HETATM 74 O30 UNL 1 6.419 -6.301 -1.858 1.00 0.00 O +HETATM 75 C45 UNL 1 7.219 -6.249 -3.037 1.00 0.00 C +HETATM 76 C46 UNL 1 6.519 -6.923 -4.223 1.00 0.00 C +HETATM 77 C47 UNL 1 5.371 -6.085 -4.767 1.00 0.00 C +HETATM 78 O31 UNL 1 7.457 -7.123 -5.285 1.00 0.00 O +HETATM 79 C48 UNL 1 6.761 0.728 1.082 1.00 0.00 C +HETATM 80 O32 UNL 1 5.576 0.970 1.849 1.00 0.00 O +HETATM 81 C49 UNL 1 5.837 1.317 3.216 1.00 0.00 C +HETATM 82 C50 UNL 1 6.319 2.768 3.380 1.00 0.00 C +HETATM 83 C51 UNL 1 6.663 3.064 4.832 1.00 0.00 C +HETATM 84 O33 UNL 1 5.300 3.682 2.983 1.00 0.00 O +HETATM 85 C52 UNL 1 4.924 6.798 -0.223 1.00 0.00 C +HETATM 86 O34 UNL 1 4.143 7.946 -0.559 1.00 0.00 O +HETATM 87 C53 UNL 1 4.960 9.051 -0.948 1.00 0.00 C +HETATM 88 C54 UNL 1 4.081 10.261 -1.278 1.00 0.00 C +HETATM 89 C55 UNL 1 3.396 10.815 -0.039 1.00 0.00 C +HETATM 90 O35 UNL 1 4.864 11.306 -1.854 1.00 0.00 O +HETATM 91 C56 UNL 1 -2.024 6.100 0.100 1.00 0.00 C +HETATM 92 O36 UNL 1 -1.537 7.405 0.450 1.00 0.00 O +HETATM 93 C57 UNL 1 -2.030 8.399 -0.447 1.00 0.00 C +HETATM 94 C58 UNL 1 -1.545 9.787 -0.014 1.00 0.00 C +HETATM 95 C59 UNL 1 -0.033 9.915 -0.131 1.00 0.00 C +HETATM 96 O37 UNL 1 -2.143 10.791 -0.835 1.00 0.00 O +HETATM 97 C60 UNL 1 -6.456 1.833 -1.623 1.00 0.00 C +HETATM 98 O38 UNL 1 -7.275 2.085 -0.489 1.00 0.00 O +HETATM 99 C61 UNL 1 -8.603 2.477 -0.850 1.00 0.00 C +HETATM 100 C62 UNL 1 -9.442 2.541 0.429 1.00 0.00 C +HETATM 101 C63 UNL 1 -10.824 3.116 0.168 1.00 0.00 C +HETATM 102 O39 UNL 1 -9.598 1.214 0.946 1.00 0.00 O +HETATM 103 O40 UNL 1 -6.419 -2.433 -2.917 1.00 0.00 O +HETATM 104 O41 UNL 1 -4.354 -4.518 -2.923 1.00 0.00 O +HETATM 105 O42 UNL 1 -8.712 -6.734 -1.668 1.00 0.00 O +HETATM 106 H1 UNL 1 -8.974 -4.108 -1.776 1.00 0.00 H +HETATM 107 H2 UNL 1 -10.540 -4.825 -2.119 1.00 0.00 H +HETATM 108 H3 UNL 1 -10.289 -3.970 -0.579 1.00 0.00 H +HETATM 109 H4 UNL 1 -10.264 -6.508 -0.357 1.00 0.00 H +HETATM 110 H5 UNL 1 -8.131 -6.709 0.911 1.00 0.00 H +HETATM 111 H6 UNL 1 -8.968 -5.180 1.305 1.00 0.00 H +HETATM 112 H7 UNL 1 -6.905 -4.271 1.992 1.00 0.00 H +HETATM 113 H8 UNL 1 -6.054 -5.784 1.559 1.00 0.00 H +HETATM 114 H9 UNL 1 -4.465 -4.046 1.630 1.00 0.00 H +HETATM 115 H10 UNL 1 -4.233 -5.602 -0.421 1.00 0.00 H +HETATM 116 H11 UNL 1 -6.068 -4.774 -1.880 1.00 0.00 H +HETATM 117 H12 UNL 1 -4.601 -2.109 -2.063 1.00 0.00 H +HETATM 118 H13 UNL 1 -7.161 -2.608 -0.435 1.00 0.00 H +HETATM 119 H14 UNL 1 -4.246 -0.565 -0.417 1.00 0.00 H +HETATM 120 H15 UNL 1 -4.684 0.838 -2.153 1.00 0.00 H +HETATM 121 H16 UNL 1 -5.347 3.062 0.667 1.00 0.00 H +HETATM 122 H17 UNL 1 -3.135 1.077 1.455 1.00 0.00 H +HETATM 123 H18 UNL 1 -4.971 -0.469 1.871 1.00 0.00 H +HETATM 124 H19 UNL 1 -7.102 0.728 0.977 1.00 0.00 H +HETATM 125 H20 UNL 1 -5.281 1.944 3.044 1.00 0.00 H +HETATM 126 H21 UNL 1 -1.896 3.086 1.847 1.00 0.00 H +HETATM 127 H22 UNL 1 -1.804 5.422 2.102 1.00 0.00 H +HETATM 128 H23 UNL 1 0.308 5.007 -0.875 1.00 0.00 H +HETATM 129 H24 UNL 1 0.579 2.555 -1.034 1.00 0.00 H +HETATM 130 H25 UNL 1 -1.705 1.849 -0.241 1.00 0.00 H +HETATM 131 H26 UNL 1 -2.786 3.235 -1.550 1.00 0.00 H +HETATM 132 H27 UNL 1 1.510 2.032 0.865 1.00 0.00 H +HETATM 133 H28 UNL 1 2.130 6.418 -0.451 1.00 0.00 H +HETATM 134 H29 UNL 1 3.788 5.854 1.313 1.00 0.00 H +HETATM 135 H30 UNL 1 5.724 4.362 -1.508 1.00 0.00 H +HETATM 136 H31 UNL 1 3.015 2.959 -1.469 1.00 0.00 H +HETATM 137 H32 UNL 1 2.001 4.825 -2.435 1.00 0.00 H +HETATM 138 H33 UNL 1 3.228 6.813 -2.600 1.00 0.00 H +HETATM 139 H34 UNL 1 4.235 4.096 -3.693 1.00 0.00 H +HETATM 140 H35 UNL 1 5.495 1.169 -2.138 1.00 0.00 H +HETATM 141 H36 UNL 1 7.346 0.474 -0.937 1.00 0.00 H +HETATM 142 H37 UNL 1 4.786 -1.195 1.093 1.00 0.00 H +HETATM 143 H38 UNL 1 2.788 -1.086 -0.396 1.00 0.00 H +HETATM 144 H39 UNL 1 3.237 1.095 -1.547 1.00 0.00 H +HETATM 145 H40 UNL 1 4.124 1.480 1.055 1.00 0.00 H +HETATM 146 H41 UNL 1 3.938 -2.183 -2.100 1.00 0.00 H +HETATM 147 H42 UNL 1 6.423 -3.343 0.859 1.00 0.00 H +HETATM 148 H43 UNL 1 6.152 -5.751 0.572 1.00 0.00 H +HETATM 149 H44 UNL 1 2.958 -4.256 -0.372 1.00 0.00 H +HETATM 150 H45 UNL 1 2.992 -5.193 2.571 1.00 0.00 H +HETATM 151 H46 UNL 1 5.230 -4.757 2.585 1.00 0.00 H +HETATM 152 H47 UNL 1 3.951 -2.284 2.695 1.00 0.00 H +HETATM 153 H48 UNL 1 2.172 -3.337 3.038 1.00 0.00 H +HETATM 154 H49 UNL 1 0.637 -4.931 1.654 1.00 0.00 H +HETATM 155 H50 UNL 1 -0.145 -6.961 -0.345 1.00 0.00 H +HETATM 156 H51 UNL 1 -2.447 -4.500 1.263 1.00 0.00 H +HETATM 157 H52 UNL 1 -0.817 -2.952 1.294 1.00 0.00 H +HETATM 158 H53 UNL 1 1.157 -3.152 -0.113 1.00 0.00 H +HETATM 159 H54 UNL 1 -0.404 -4.802 -1.807 1.00 0.00 H +HETATM 160 H55 UNL 1 -1.448 -2.441 -1.406 1.00 0.00 H +HETATM 161 H56 UNL 1 -1.600 -7.786 1.373 1.00 0.00 H +HETATM 162 H57 UNL 1 -1.566 -6.279 2.243 1.00 0.00 H +HETATM 163 H58 UNL 1 0.178 -9.282 1.657 1.00 0.00 H +HETATM 164 H59 UNL 1 1.420 -8.145 1.073 1.00 0.00 H +HETATM 165 H60 UNL 1 2.395 -9.855 2.583 1.00 0.00 H +HETATM 166 H61 UNL 1 1.886 -9.791 5.024 1.00 0.00 H +HETATM 167 H62 UNL 1 0.430 -10.231 4.103 1.00 0.00 H +HETATM 168 H63 UNL 1 0.629 -8.590 4.763 1.00 0.00 H +HETATM 169 H64 UNL 1 3.492 -8.408 3.888 1.00 0.00 H +HETATM 170 H65 UNL 1 5.157 -4.685 -2.108 1.00 0.00 H +HETATM 171 H66 UNL 1 6.793 -4.299 -1.469 1.00 0.00 H +HETATM 172 H67 UNL 1 8.141 -6.801 -2.817 1.00 0.00 H +HETATM 173 H68 UNL 1 7.530 -5.230 -3.298 1.00 0.00 H +HETATM 174 H69 UNL 1 6.123 -7.902 -3.929 1.00 0.00 H +HETATM 175 H70 UNL 1 4.566 -5.986 -4.035 1.00 0.00 H +HETATM 176 H71 UNL 1 5.711 -5.084 -5.056 1.00 0.00 H +HETATM 177 H72 UNL 1 4.957 -6.542 -5.676 1.00 0.00 H +HETATM 178 H73 UNL 1 8.028 -7.866 -5.020 1.00 0.00 H +HETATM 179 H74 UNL 1 7.334 -0.079 1.555 1.00 0.00 H +HETATM 180 H75 UNL 1 7.375 1.635 1.066 1.00 0.00 H +HETATM 181 H76 UNL 1 6.547 0.603 3.645 1.00 0.00 H +HETATM 182 H77 UNL 1 4.882 1.196 3.737 1.00 0.00 H +HETATM 183 H78 UNL 1 7.196 2.969 2.759 1.00 0.00 H +HETATM 184 H79 UNL 1 7.483 2.429 5.181 1.00 0.00 H +HETATM 185 H80 UNL 1 6.960 4.111 4.951 1.00 0.00 H +HETATM 186 H81 UNL 1 5.797 2.905 5.486 1.00 0.00 H +HETATM 187 H82 UNL 1 5.154 3.579 2.018 1.00 0.00 H +HETATM 188 H83 UNL 1 5.633 7.055 0.575 1.00 0.00 H +HETATM 189 H84 UNL 1 5.528 6.504 -1.090 1.00 0.00 H +HETATM 190 H85 UNL 1 5.551 8.774 -1.830 1.00 0.00 H +HETATM 191 H86 UNL 1 5.665 9.300 -0.146 1.00 0.00 H +HETATM 192 H87 UNL 1 3.310 9.972 -2.003 1.00 0.00 H +HETATM 193 H88 UNL 1 2.724 11.634 -0.312 1.00 0.00 H +HETATM 194 H89 UNL 1 4.128 11.230 0.663 1.00 0.00 H +HETATM 195 H90 UNL 1 2.819 10.046 0.480 1.00 0.00 H +HETATM 196 H91 UNL 1 5.193 10.996 -2.713 1.00 0.00 H +HETATM 197 H92 UNL 1 -1.693 5.879 -0.917 1.00 0.00 H +HETATM 198 H93 UNL 1 -3.119 6.125 0.116 1.00 0.00 H +HETATM 199 H94 UNL 1 -1.694 8.181 -1.469 1.00 0.00 H +HETATM 200 H95 UNL 1 -3.128 8.382 -0.449 1.00 0.00 H +HETATM 201 H96 UNL 1 -1.827 9.976 1.027 1.00 0.00 H +HETATM 202 H97 UNL 1 0.280 10.924 0.157 1.00 0.00 H +HETATM 203 H98 UNL 1 0.301 9.765 -1.161 1.00 0.00 H +HETATM 204 H99 UNL 1 0.478 9.194 0.514 1.00 0.00 H +HETATM 205 HA0 UNL 1 -3.061 10.894 -0.535 1.00 0.00 H +HETATM 206 HA1 UNL 1 -6.972 1.137 -2.294 1.00 0.00 H +HETATM 207 HA2 UNL 1 -6.289 2.778 -2.154 1.00 0.00 H +HETATM 208 HA3 UNL 1 -8.560 3.455 -1.336 1.00 0.00 H +HETATM 209 HA4 UNL 1 -9.022 1.738 -1.540 1.00 0.00 H +HETATM 210 HA5 UNL 1 -8.913 3.129 1.189 1.00 0.00 H +HETATM 211 HA6 UNL 1 -11.424 3.104 1.083 1.00 0.00 H +HETATM 212 HA7 UNL 1 -11.365 2.513 -0.566 1.00 0.00 H +HETATM 213 HA8 UNL 1 -10.763 4.145 -0.200 1.00 0.00 H +HETATM 214 HA9 UNL 1 -9.769 1.299 1.900 1.00 0.00 H +HETATM 215 HB0 UNL 1 -6.721 -1.512 -2.813 1.00 0.00 H +HETATM 216 HB1 UNL 1 -4.072 -5.443 -2.827 1.00 0.00 H +HETATM 217 HB2 UNL 1 -7.950 -6.206 -1.963 1.00 0.00 H +CONECT 1 2 106 107 108 +CONECT 2 3 105 109 +CONECT 3 4 110 111 +CONECT 4 5 +CONECT 5 6 112 113 +CONECT 6 7 11 114 +CONECT 7 8 62 115 +CONECT 8 9 104 116 +CONECT 9 10 103 117 +CONECT 10 11 12 118 +CONECT 12 13 +CONECT 13 14 18 119 +CONECT 14 15 97 120 +CONECT 15 16 +CONECT 16 17 21 121 +CONECT 17 18 20 122 +CONECT 18 19 123 +CONECT 19 124 +CONECT 20 125 +CONECT 21 22 +CONECT 22 23 27 126 +CONECT 23 24 91 127 +CONECT 24 25 +CONECT 25 26 30 128 +CONECT 26 27 29 129 +CONECT 27 28 130 +CONECT 28 131 +CONECT 29 132 +CONECT 30 31 +CONECT 31 32 36 133 +CONECT 32 33 85 134 +CONECT 33 34 +CONECT 34 35 39 135 +CONECT 35 36 38 136 +CONECT 36 37 137 +CONECT 37 138 +CONECT 38 139 +CONECT 39 40 +CONECT 40 41 45 140 +CONECT 41 42 79 141 +CONECT 42 43 +CONECT 43 44 48 142 +CONECT 44 45 47 143 +CONECT 45 46 144 +CONECT 46 145 +CONECT 47 146 +CONECT 48 49 +CONECT 49 50 54 147 +CONECT 50 51 73 148 +CONECT 51 52 +CONECT 52 53 57 149 +CONECT 53 54 56 150 +CONECT 54 55 151 +CONECT 55 152 +CONECT 56 153 +CONECT 57 58 +CONECT 58 59 64 154 +CONECT 59 60 67 155 +CONECT 60 61 +CONECT 61 62 63 156 +CONECT 63 64 66 157 +CONECT 64 65 158 +CONECT 65 159 +CONECT 66 160 +CONECT 67 68 161 162 +CONECT 68 69 +CONECT 69 70 163 164 +CONECT 70 71 72 165 +CONECT 71 166 167 168 +CONECT 72 169 +CONECT 73 74 170 171 +CONECT 74 75 +CONECT 75 76 172 173 +CONECT 76 77 78 174 +CONECT 77 175 176 177 +CONECT 78 178 +CONECT 79 80 179 180 +CONECT 80 81 +CONECT 81 82 181 182 +CONECT 82 83 84 183 +CONECT 83 184 185 186 +CONECT 84 187 +CONECT 85 86 188 189 +CONECT 86 87 +CONECT 87 88 190 191 +CONECT 88 89 90 192 +CONECT 89 193 194 195 +CONECT 90 196 +CONECT 91 92 197 198 +CONECT 92 93 +CONECT 93 94 199 200 +CONECT 94 95 96 201 +CONECT 95 202 203 204 +CONECT 96 205 +CONECT 97 98 206 207 +CONECT 98 99 +CONECT 99 100 208 209 +CONECT 100 101 102 210 +CONECT 101 211 212 213 +CONECT 102 214 +CONECT 103 215 +CONECT 104 216 +CONECT 105 217 +END diff --git a/structures_3d/ODLHGICHYURWBS-LKONHMLTSA-N.sdf b/structures_3d/ODLHGICHYURWBS-LKONHMLTSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..53a8fbdb01d569ebffecb54ab50099594597355c --- /dev/null +++ b/structures_3d/ODLHGICHYURWBS-LKONHMLTSA-N.sdf @@ -0,0 +1,446 @@ + + RDKit 3D + +217224 0 0 0 0 0 0 0 0999 V2000 + -9.8197 -4.6342 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3803 -5.9473 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4472 -5.7374 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2822 -5.0110 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3818 -4.8052 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1427 -3.9940 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4028 -4.5186 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1587 -4.1776 -1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5040 -2.6870 -1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1388 -2.2133 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4214 -2.5906 0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3286 -0.7863 -0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1700 0.0059 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1021 1.2184 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1634 2.2196 -0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3360 2.6603 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1423 1.4977 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1771 0.4032 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4577 0.8764 1.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3108 1.9359 2.9048 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5101 3.8049 0.7686 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0938 3.6444 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4905 5.0622 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0559 5.0524 1.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5601 4.4437 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1120 2.9746 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4093 2.9058 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8287 3.4519 -1.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5406 2.1646 0.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9726 4.4472 0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6889 5.4759 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0326 5.6405 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7512 4.3941 0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9773 3.7629 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7181 3.6793 -1.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9475 5.0031 -1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6660 5.9476 -2.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0551 3.2722 -3.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6796 2.5685 -0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3345 1.2438 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4119 0.3329 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1486 -1.0741 -0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8758 -1.4454 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7666 -0.7678 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8985 0.7511 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3605 1.2809 0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8324 -1.2147 -2.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6867 -2.8471 -0.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4086 -3.7299 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4507 -5.1146 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1935 -5.8309 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0546 -5.0246 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2387 -4.4279 1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6890 -3.9667 2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7420 -2.8174 2.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3599 -3.3077 2.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8773 -5.8339 0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6373 -5.1792 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5099 -6.1972 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6603 -5.6109 -0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0854 -4.3538 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1328 -3.8483 -0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9493 -3.2930 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3688 -3.8992 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3202 -4.1685 -1.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2694 -2.1188 -0.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9485 -6.9425 1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1069 -7.3816 2.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8619 -8.4773 1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8509 -9.0022 3.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1530 -9.4301 4.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8141 -7.9943 3.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9569 -5.0089 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4191 -6.3007 -1.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2187 -6.2493 -3.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5189 -6.9232 -4.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3711 -6.0850 -4.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4571 -7.1228 -5.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7608 0.7282 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5756 0.9702 1.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8369 1.3168 3.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3191 2.7680 3.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6629 3.0636 4.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2998 3.6817 2.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9238 6.7980 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1426 7.9459 -0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9604 9.0506 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0807 10.2612 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3964 10.8145 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8637 11.3059 -1.8539 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0239 6.0998 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5374 7.4054 0.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0295 8.3993 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5447 9.7870 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0333 9.9149 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1428 10.7906 -0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4558 1.8331 -1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2747 2.0852 -0.4888 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6034 2.4770 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4417 2.5406 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8238 3.1160 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5977 1.2137 0.9462 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4194 -2.4328 -2.9169 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3540 -4.5181 -2.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7123 -6.7341 -1.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9743 -4.1078 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5401 -4.8247 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2893 -3.9699 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2636 -6.5083 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1312 -6.7091 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9677 -5.1799 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9054 -4.2707 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0545 -5.7836 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4646 -4.0456 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2332 -5.6020 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0681 -4.7737 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6012 -2.1089 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1606 -2.6082 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2465 -0.5654 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6836 0.8380 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3469 3.0623 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1351 1.0769 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9714 -0.4691 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1018 0.7276 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2811 1.9435 3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8963 3.0857 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8036 5.4220 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3085 5.0075 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5794 2.5552 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7054 1.8490 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7855 3.2347 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5099 2.0319 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1303 6.4180 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7878 5.8536 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7235 4.3620 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0145 2.9587 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0010 4.8251 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2281 6.8131 -2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2346 4.0964 -3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4948 1.1695 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3457 0.4740 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7856 -1.1948 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7877 -1.0857 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2374 1.0951 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1238 1.4798 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9384 -2.1832 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4230 -3.3425 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1524 -5.7506 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9582 -4.2565 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9916 -5.1925 2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2303 -4.7568 2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9513 -2.2839 2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1722 -3.3366 3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6365 -4.9311 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1452 -6.9608 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4472 -4.5002 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8174 -2.9519 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1568 -3.1520 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4042 -4.8022 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4482 -2.4410 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6000 -7.7865 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5662 -6.2790 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1780 -9.2818 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4200 -8.1449 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3948 -9.8550 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8858 -9.7913 5.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4304 -10.2309 4.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6290 -8.5895 4.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4918 -8.4081 3.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1573 -4.6845 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7926 -4.2987 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1412 -6.8005 -2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5305 -5.2299 -3.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1231 -7.9015 -3.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5657 -5.9858 -4.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7114 -5.0837 -5.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9573 -6.5425 -5.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0279 -7.8659 -5.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3337 -0.0795 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3752 1.6350 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5473 0.6030 3.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8817 1.1965 3.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1959 2.9689 2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4832 2.4292 5.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9600 4.1115 4.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7967 2.9048 5.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1535 3.5788 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6328 7.0546 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5282 6.5041 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5515 8.7739 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6649 9.3001 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3098 9.9724 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7242 11.6335 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1283 11.2303 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8195 10.0464 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1925 10.9957 -2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6934 5.8794 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1190 6.1254 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6944 8.1810 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1280 8.3819 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8268 9.9758 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2798 10.9243 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3014 9.7648 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4780 9.1942 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0610 10.8943 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9717 1.1373 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2891 2.7777 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5604 3.4554 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0218 1.7378 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9125 3.1289 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4235 3.1037 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3651 2.5134 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7627 4.1451 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7688 1.2994 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7212 -1.5121 -2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0724 -5.4434 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9502 -6.2062 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 17 20 1 0 + 16 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 26 29 1 0 + 25 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 35 38 1 0 + 34 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 44 47 1 0 + 43 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 53 56 1 0 + 52 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 61 63 1 0 + 63 64 1 0 + 64 65 1 0 + 63 66 1 0 + 59 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 70 72 1 0 + 50 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 76 78 1 0 + 41 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 1 0 + 82 83 1 0 + 82 84 1 0 + 32 85 1 0 + 85 86 1 0 + 86 87 1 0 + 87 88 1 0 + 88 89 1 0 + 88 90 1 0 + 23 91 1 0 + 91 92 1 0 + 92 93 1 0 + 93 94 1 0 + 94 95 1 0 + 94 96 1 0 + 14 97 1 0 + 97 98 1 0 + 98 99 1 0 + 99100 1 0 +100101 1 0 +100102 1 0 + 9103 1 0 + 8104 1 0 + 2105 1 0 + 11 6 1 0 + 62 7 1 0 + 18 13 1 0 + 27 22 1 0 + 36 31 1 0 + 45 40 1 0 + 54 49 1 0 + 64 58 1 0 + 1106 1 0 + 1107 1 0 + 1108 1 0 + 2109 1 0 + 3110 1 0 + 3111 1 0 + 5112 1 0 + 5113 1 0 + 6114 1 0 + 7115 1 0 + 8116 1 0 + 9117 1 0 + 10118 1 0 + 13119 1 0 + 14120 1 0 + 16121 1 0 + 17122 1 0 + 18123 1 0 + 19124 1 0 + 20125 1 0 + 22126 1 0 + 23127 1 0 + 25128 1 0 + 26129 1 0 + 27130 1 0 + 28131 1 0 + 29132 1 0 + 31133 1 0 + 32134 1 0 + 34135 1 0 + 35136 1 0 + 36137 1 0 + 37138 1 0 + 38139 1 0 + 40140 1 0 + 41141 1 0 + 43142 1 0 + 44143 1 0 + 45144 1 0 + 46145 1 0 + 47146 1 0 + 49147 1 0 + 50148 1 0 + 52149 1 0 + 53150 1 0 + 54151 1 0 + 55152 1 0 + 56153 1 0 + 58154 1 0 + 59155 1 0 + 61156 1 0 + 63157 1 0 + 64158 1 0 + 65159 1 0 + 66160 1 0 + 67161 1 0 + 67162 1 0 + 69163 1 0 + 69164 1 0 + 70165 1 0 + 71166 1 0 + 71167 1 0 + 71168 1 0 + 72169 1 0 + 73170 1 0 + 73171 1 0 + 75172 1 0 + 75173 1 0 + 76174 1 0 + 77175 1 0 + 77176 1 0 + 77177 1 0 + 78178 1 0 + 79179 1 0 + 79180 1 0 + 81181 1 0 + 81182 1 0 + 82183 1 0 + 83184 1 0 + 83185 1 0 + 83186 1 0 + 84187 1 0 + 85188 1 0 + 85189 1 0 + 87190 1 0 + 87191 1 0 + 88192 1 0 + 89193 1 0 + 89194 1 0 + 89195 1 0 + 90196 1 0 + 91197 1 0 + 91198 1 0 + 93199 1 0 + 93200 1 0 + 94201 1 0 + 95202 1 0 + 95203 1 0 + 95204 1 0 + 96205 1 0 + 97206 1 0 + 97207 1 0 + 99208 1 0 + 99209 1 0 +100210 1 0 +101211 1 0 +101212 1 0 +101213 1 0 +102214 1 0 +103215 1 0 +104216 1 0 +105217 1 0 +M END diff --git a/structures_3d/ODLHGICHYURWBS-LKONHMLTSA-N.xyz b/structures_3d/ODLHGICHYURWBS-LKONHMLTSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1a1543799f0a97223117644f4c0d90d1044cfe8d --- /dev/null +++ b/structures_3d/ODLHGICHYURWBS-LKONHMLTSA-N.xyz @@ -0,0 +1,219 @@ +217 + +C -9.819748 -4.634168 -1.315274 +C -9.380277 -5.947258 -0.679282 +C -8.447249 -5.737366 0.520010 +O -7.282174 -5.010989 0.106737 +C -6.381836 -4.805187 1.191109 +C -5.142741 -3.994004 0.771741 +C -4.402782 -4.518584 -0.476174 +C -5.158721 -4.177600 -1.776491 +C -5.503981 -2.686950 -1.832479 +C -6.138816 -2.213293 -0.504698 +O -5.421414 -2.590599 0.660887 +O -6.328573 -0.786281 -0.561006 +C -5.169997 0.005948 -0.247081 +C -5.102143 1.218442 -1.212000 +O -4.163448 2.219590 -0.795760 +C -4.336043 2.660341 0.553448 +C -4.142333 1.497736 1.546961 +C -5.177060 0.403248 1.244972 +O -6.457745 0.876446 1.706017 +O -4.310798 1.935889 2.904827 +O -3.510067 3.804927 0.768602 +C -2.093773 3.644438 0.923341 +C -1.490526 5.062202 1.113409 +O -0.055892 5.052354 1.160455 +C 0.560143 4.443651 0.030368 +C 0.112038 2.974618 -0.132874 +C -1.409340 2.905836 -0.246484 +O -1.828716 3.451900 -1.504438 +O 0.540637 2.164550 0.972997 +O 1.972619 4.447198 0.232703 +C 2.688918 5.475863 -0.473510 +C 4.032556 5.640503 0.262887 +O 4.751170 4.394054 0.297671 +C 4.977265 3.762895 -0.972443 +C 3.718088 3.679271 -1.866564 +C 2.947514 5.003144 -1.910137 +O 3.666028 5.947564 -2.712122 +O 4.055070 3.272196 -3.201460 +O 5.679603 2.568490 -0.639023 +C 5.334493 1.243774 -1.054112 +C 6.411888 0.332860 -0.376750 +O 6.148569 -1.074083 -0.473262 +C 4.875759 -1.445435 0.037992 +C 3.766630 -0.767790 -0.780761 +C 3.898498 0.751090 -0.752978 +O 3.360495 1.280868 0.466599 +O 3.832412 -1.214691 -2.149678 +O 4.686670 -2.847075 -0.160158 +C 5.408640 -3.729948 0.711351 +C 5.450693 -5.114596 0.016942 +O 4.193480 -5.830858 0.070068 +C 3.054646 -5.024619 0.399337 +C 3.238666 -4.427863 1.827003 +C 4.689031 -3.966736 2.050135 +O 4.742024 -2.817450 2.903301 +O 2.359891 -3.307730 2.079143 +O 1.877346 -5.833881 0.284885 +C 0.637260 -5.179195 0.587461 +C -0.509878 -6.197164 0.354637 +O -1.660331 -5.610889 -0.294440 +C -2.085374 -4.353821 0.239746 +O -3.132776 -3.848331 -0.583154 +C -0.949289 -3.292962 0.259852 +C 0.368778 -3.899158 -0.230340 +O 0.320223 -4.168505 -1.640963 +O -1.269415 -2.118795 -0.501473 +C -0.948455 -6.942458 1.632848 +O 0.106857 -7.381587 2.478079 +C 0.861871 -8.477285 1.952102 +C 1.850905 -9.002245 3.007147 +C 1.152951 -9.430071 4.292881 +O 2.814132 -7.994323 3.319600 +C 5.956930 -5.008853 -1.431189 +O 6.419108 -6.300743 -1.857593 +C 7.218718 -6.249350 -3.036757 +C 6.518863 -6.923238 -4.222894 +C 5.371136 -6.084986 -4.767413 +O 7.457056 -7.122792 -5.285225 +C 6.760825 0.728173 1.081982 +O 5.575650 0.970232 1.848513 +C 5.836913 1.316795 3.215804 +C 6.319102 2.768021 3.379934 +C 6.662928 3.063595 4.832057 +O 5.299791 3.681651 2.983332 +C 4.923850 6.797987 -0.223225 +O 4.142616 7.945921 -0.559458 +C 4.960431 9.050569 -0.948359 +C 4.080728 10.261160 -1.278144 +C 3.396420 10.814541 -0.038788 +O 4.863666 11.305944 -1.853901 +C -2.023866 6.099760 0.099781 +O -1.537412 7.405388 0.449959 +C -2.029511 8.399273 -0.446913 +C -1.544674 9.787016 -0.013735 +C -0.033296 9.914927 -0.130584 +O -2.142751 10.790587 -0.835026 +C -6.455803 1.833123 -1.622864 +O -7.274744 2.085150 -0.488825 +C -8.603398 2.476983 -0.849972 +C -9.441671 2.540555 0.428837 +C -10.823827 3.116013 0.167890 +O -9.597698 1.213746 0.946249 +O -6.419423 -2.432828 -2.916896 +O -4.353998 -4.518100 -2.923425 +O -8.712305 -6.734069 -1.667952 +H -8.974262 -4.107751 -1.775607 +H -10.540148 -4.824714 -2.118984 +H -10.289286 -3.969910 -0.579018 +H -10.263597 -6.508325 -0.357354 +H -8.131165 -6.709088 0.911426 +H -8.967673 -5.179896 1.305478 +H -6.905425 -4.270712 1.992405 +H -6.054495 -5.783645 1.559194 +H -4.464633 -4.045556 1.629634 +H -4.233203 -5.601975 -0.421048 +H -6.068063 -4.773656 -1.879994 +H -4.601241 -2.108857 -2.062787 +H -7.160597 -2.608233 -0.435385 +H -4.246477 -0.565365 -0.417067 +H -4.683623 0.837951 -2.153041 +H -5.346882 3.062283 0.667292 +H -3.135143 1.076861 1.455180 +H -4.971394 -0.469061 1.870655 +H -7.101786 0.727574 0.977351 +H -5.281072 1.943523 3.044347 +H -1.896272 3.085747 1.846886 +H -1.803588 5.422026 2.101958 +H 0.308492 5.007459 -0.874776 +H 0.579420 2.555171 -1.033680 +H -1.705412 1.848965 -0.241236 +H -2.785516 3.234739 -1.549969 +H 1.509917 2.031872 0.864509 +H 2.130308 6.418048 -0.450952 +H 3.787816 5.853575 1.312532 +H 5.723521 4.362040 -1.508283 +H 3.014513 2.958741 -1.469024 +H 2.000951 4.825141 -2.434693 +H 3.228109 6.813075 -2.599907 +H 4.234585 4.096382 -3.692737 +H 5.494751 1.169453 -2.138417 +H 7.345652 0.474028 -0.937414 +H 4.785557 -1.194780 1.093153 +H 2.787659 -1.085658 -0.395781 +H 3.237367 1.095111 -1.547011 +H 4.123808 1.479829 1.055442 +H 3.938364 -2.183239 -2.100075 +H 6.422989 -3.342550 0.859148 +H 6.152411 -5.750632 0.572402 +H 2.958188 -4.256481 -0.371570 +H 2.991601 -5.192548 2.570670 +H 5.230282 -4.756767 2.584551 +H 3.951303 -2.283946 2.695406 +H 2.172164 -3.336554 3.037654 +H 0.636549 -4.931130 1.654262 +H -0.145208 -6.960825 -0.345220 +H -2.447247 -4.500157 1.262910 +H -0.817376 -2.951880 1.293624 +H 1.156832 -3.151985 -0.113120 +H -0.404237 -4.802183 -1.806857 +H -1.448221 -2.440994 -1.406163 +H -1.600039 -7.786465 1.373080 +H -1.566216 -6.278965 2.243196 +H 0.177970 -9.281775 1.656776 +H 1.420023 -8.144918 1.072526 +H 2.394819 -9.855036 2.582931 +H 1.885814 -9.791308 5.023823 +H 0.430422 -10.230893 4.102545 +H 0.628952 -8.589510 4.763411 +H 3.491777 -8.408093 3.887767 +H 5.157285 -4.684504 -2.107637 +H 6.792619 -4.298748 -1.469283 +H 8.141248 -6.800540 -2.817264 +H 7.530485 -5.229860 -3.297533 +H 6.123100 -7.901538 -3.928600 +H 4.565709 -5.985794 -4.034723 +H 5.711418 -5.083739 -5.055772 +H 4.957304 -6.542489 -5.675568 +H 8.027934 -7.865944 -5.020327 +H 7.333741 -0.079483 1.555086 +H 7.375241 1.635034 1.066128 +H 6.547349 0.603047 3.645177 +H 4.881739 1.196494 3.736580 +H 7.195937 2.968893 2.759376 +H 7.483169 2.429215 5.180663 +H 6.959992 4.111487 4.950751 +H 5.796747 2.904751 5.486391 +H 5.153524 3.578820 2.018226 +H 5.632758 7.054634 0.574822 +H 5.528218 6.504067 -1.089811 +H 5.551500 8.773911 -1.829758 +H 5.664911 9.300068 -0.145843 +H 3.309847 9.972386 -2.002719 +H 2.724188 11.633537 -0.311968 +H 4.128294 11.230299 0.662544 +H 2.819469 10.046380 0.479527 +H 5.192503 10.995736 -2.713124 +H -1.693355 5.879424 -0.917434 +H -3.118986 6.125447 0.115549 +H -1.694449 8.180977 -1.469367 +H -3.127972 8.381941 -0.449266 +H -1.826838 9.975807 1.026660 +H 0.279775 10.924269 0.156658 +H 0.301428 9.764796 -1.161478 +H 0.478040 9.194168 0.514172 +H -3.061028 10.894253 -0.535042 +H -6.971714 1.137296 -2.293616 +H -6.289093 2.777717 -2.153862 +H -8.560377 3.455394 -1.335800 +H -9.021768 1.737808 -1.540422 +H -8.912524 3.128932 1.189272 +H -11.423524 3.103716 1.083263 +H -11.365082 2.513382 -0.566222 +H -10.762742 4.145110 -0.200152 +H -9.768772 1.299438 1.899504 +H -6.721158 -1.512149 -2.812957 +H -4.072421 -5.443416 -2.827050 +H -7.950163 -6.206220 -1.962783 diff --git a/structures_3d/OELZFJUWWFRWLC-UHFFFAOYSA-N.pdb b/structures_3d/OELZFJUWWFRWLC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..384442cecad1e4f1314986092b92fd684d85e0a7 --- /dev/null +++ b/structures_3d/OELZFJUWWFRWLC-UHFFFAOYSA-N.pdb @@ -0,0 +1,74 @@ +HETATM 1 C1 UNL 1 -6.806 -0.010 1.386 1.00 0.00 C +HETATM 2 C2 UNL 1 -6.014 1.012 0.585 1.00 0.00 C +HETATM 3 N1 UNL 1 -4.821 0.406 -0.030 1.00 0.00 N +HETATM 4 C3 UNL 1 -5.021 -0.234 -1.339 1.00 0.00 C +HETATM 5 C4 UNL 1 -4.933 -1.752 -1.245 1.00 0.00 C +HETATM 6 C5 UNL 1 -3.579 0.456 0.594 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.385 0.175 -0.092 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.136 0.228 0.540 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.024 0.566 1.890 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.187 0.847 2.592 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.435 0.792 1.953 1.00 0.00 C +HETATM 12 N2 UNL 1 0.213 0.631 2.554 1.00 0.00 N +HETATM 13 C11 UNL 1 1.255 0.354 1.841 1.00 0.00 C +HETATM 14 C12 UNL 1 2.593 0.407 2.457 1.00 0.00 C +HETATM 15 C13 UNL 1 3.706 0.121 1.774 1.00 0.00 C +HETATM 16 C14 UNL 1 3.681 -0.282 0.331 1.00 0.00 C +HETATM 17 N3 UNL 1 4.763 -0.585 -0.339 1.00 0.00 N1+ +HETATM 18 C15 UNL 1 6.145 -0.600 0.287 1.00 0.00 C +HETATM 19 C16 UNL 1 6.744 0.794 0.285 1.00 0.00 C +HETATM 20 C17 UNL 1 4.741 -1.025 -1.790 1.00 0.00 C +HETATM 21 C18 UNL 1 4.711 0.181 -2.710 1.00 0.00 C +HETATM 22 C19 UNL 1 2.315 -0.303 -0.282 1.00 0.00 C +HETATM 23 C20 UNL 1 1.202 -0.017 0.404 1.00 0.00 C +HETATM 24 O1 UNL 1 -0.031 -0.064 -0.231 1.00 0.00 O +HETATM 25 H1 UNL 1 -7.660 0.473 1.873 1.00 0.00 H +HETATM 26 H2 UNL 1 -6.195 -0.483 2.160 1.00 0.00 H +HETATM 27 H3 UNL 1 -7.196 -0.801 0.738 1.00 0.00 H +HETATM 28 H4 UNL 1 -5.754 1.874 1.210 1.00 0.00 H +HETATM 29 H5 UNL 1 -6.663 1.426 -0.197 1.00 0.00 H +HETATM 30 H6 UNL 1 -4.313 0.153 -2.080 1.00 0.00 H +HETATM 31 H7 UNL 1 -6.012 0.018 -1.735 1.00 0.00 H +HETATM 32 H8 UNL 1 -5.666 -2.148 -0.536 1.00 0.00 H +HETATM 33 H9 UNL 1 -5.132 -2.200 -2.223 1.00 0.00 H +HETATM 34 H10 UNL 1 -3.943 -2.086 -0.919 1.00 0.00 H +HETATM 35 H11 UNL 1 -2.398 -0.083 -1.146 1.00 0.00 H +HETATM 36 H12 UNL 1 -2.133 1.108 3.646 1.00 0.00 H +HETATM 37 H13 UNL 1 -4.304 1.005 2.570 1.00 0.00 H +HETATM 38 H14 UNL 1 2.621 0.697 3.503 1.00 0.00 H +HETATM 39 H15 UNL 1 4.645 0.198 2.310 1.00 0.00 H +HETATM 40 H16 UNL 1 6.069 -1.017 1.295 1.00 0.00 H +HETATM 41 H17 UNL 1 6.779 -1.288 -0.282 1.00 0.00 H +HETATM 42 H18 UNL 1 6.112 1.518 0.810 1.00 0.00 H +HETATM 43 H19 UNL 1 7.720 0.780 0.780 1.00 0.00 H +HETATM 44 H20 UNL 1 6.896 1.164 -0.733 1.00 0.00 H +HETATM 45 H21 UNL 1 5.632 -1.630 -1.986 1.00 0.00 H +HETATM 46 H22 UNL 1 3.883 -1.685 -1.944 1.00 0.00 H +HETATM 47 H23 UNL 1 3.854 0.832 -2.514 1.00 0.00 H +HETATM 48 H24 UNL 1 5.617 0.786 -2.609 1.00 0.00 H +HETATM 49 H25 UNL 1 4.650 -0.148 -3.753 1.00 0.00 H +HETATM 50 H26 UNL 1 2.189 -0.557 -1.328 1.00 0.00 H +CONECT 1 2 25 26 27 +CONECT 2 3 28 29 +CONECT 3 4 6 +CONECT 4 5 30 31 +CONECT 5 32 33 34 +CONECT 6 7 7 11 +CONECT 7 8 35 +CONECT 8 9 9 24 +CONECT 9 10 12 +CONECT 10 11 11 36 +CONECT 11 37 +CONECT 12 13 13 +CONECT 13 14 23 +CONECT 14 15 15 38 +CONECT 15 16 39 +CONECT 16 17 17 22 +CONECT 17 18 20 +CONECT 18 19 40 41 +CONECT 19 42 43 44 +CONECT 20 21 45 46 +CONECT 21 47 48 49 +CONECT 22 23 23 50 +CONECT 23 24 +END diff --git a/structures_3d/OELZFJUWWFRWLC-UHFFFAOYSA-N.sdf b/structures_3d/OELZFJUWWFRWLC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..280425f1c86f01b8bf0238eaa5ccaa68d8dd4c0e --- /dev/null +++ b/structures_3d/OELZFJUWWFRWLC-UHFFFAOYSA-N.sdf @@ -0,0 +1,108 @@ + + RDKit 3D + + 50 52 0 0 0 0 0 0 0 0999 V2000 + -6.8065 -0.0099 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0138 1.0115 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8212 0.4064 -0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0207 -0.2343 -1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9326 -1.7518 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5788 0.4559 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3850 0.1745 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1357 0.2284 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0238 0.5656 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1866 0.8466 2.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4353 0.7918 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2131 0.6306 2.5542 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2551 0.3542 1.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5932 0.4068 2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7063 0.1214 1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6805 -0.2817 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7632 -0.5847 -0.3388 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1447 -0.6000 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7437 0.7939 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7414 -1.0251 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7114 0.1806 -2.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3151 -0.3034 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2020 -0.0171 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0313 -0.0643 -0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6595 0.4730 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1949 -0.4831 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1965 -0.8012 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7544 1.8737 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6627 1.4260 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3129 0.1531 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0120 0.0181 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6658 -2.1485 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1317 -2.2004 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9432 -2.0861 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3985 -0.0829 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1325 1.1079 3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3037 1.0052 2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6213 0.6973 3.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6453 0.1978 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0694 -1.0170 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7789 -1.2876 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1124 1.5177 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7201 0.7801 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8962 1.1638 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6324 -1.6305 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8829 -1.6855 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8540 0.8318 -2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6172 0.7858 -2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6502 -0.1482 -3.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1894 -0.5565 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 3 + 17 18 1 0 + 18 19 1 0 + 17 20 1 0 + 20 21 1 0 + 16 22 1 0 + 22 23 2 0 + 23 24 1 0 + 11 6 1 0 + 24 8 1 0 + 23 13 1 0 + 1 25 1 0 + 1 26 1 0 + 1 27 1 0 + 2 28 1 0 + 2 29 1 0 + 4 30 1 0 + 4 31 1 0 + 5 32 1 0 + 5 33 1 0 + 5 34 1 0 + 7 35 1 0 + 10 36 1 0 + 11 37 1 0 + 14 38 1 0 + 15 39 1 0 + 18 40 1 0 + 18 41 1 0 + 19 42 1 0 + 19 43 1 0 + 19 44 1 0 + 20 45 1 0 + 20 46 1 0 + 21 47 1 0 + 21 48 1 0 + 21 49 1 0 + 22 50 1 0 +M CHG 1 17 1 +M END diff --git a/structures_3d/OELZFJUWWFRWLC-UHFFFAOYSA-N.xyz b/structures_3d/OELZFJUWWFRWLC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2ea4e770b066f35b934006361949158de29e4c19 --- /dev/null +++ b/structures_3d/OELZFJUWWFRWLC-UHFFFAOYSA-N.xyz @@ -0,0 +1,52 @@ +50 + +C -6.806479 -0.009925 1.385670 +C -6.013763 1.011526 0.584635 +N -4.821155 0.406359 -0.029619 +C -5.020674 -0.234265 -1.338628 +C -4.932595 -1.751762 -1.244644 +C -3.578785 0.455899 0.594065 +C -2.384972 0.174518 -0.092180 +C -1.135688 0.228363 0.540204 +C -1.023813 0.565637 1.889961 +C -2.186597 0.846637 2.592184 +C -3.435331 0.791814 1.953402 +N 0.213118 0.630620 2.554183 +C 1.255115 0.354211 1.841110 +C 2.593186 0.406760 2.456608 +C 3.706271 0.121431 1.773834 +C 3.680503 -0.281701 0.331241 +N 4.763236 -0.584651 -0.338810 +C 6.144744 -0.600002 0.286768 +C 6.743686 0.793852 0.284811 +C 4.741362 -1.025120 -1.790137 +C 4.711395 0.180647 -2.710453 +C 2.315052 -0.303351 -0.281763 +C 1.202006 -0.017106 0.404192 +O -0.031332 -0.064327 -0.230668 +H -7.659546 0.473001 1.872623 +H -6.194916 -0.483116 2.159745 +H -7.196473 -0.801201 0.737980 +H -5.754413 1.873723 1.209820 +H -6.662706 1.425995 -0.197248 +H -4.312854 0.153106 -2.079758 +H -6.011999 0.018102 -1.735452 +H -5.665776 -2.148479 -0.535786 +H -5.131667 -2.200369 -2.223139 +H -3.943195 -2.086121 -0.919427 +H -2.398463 -0.082883 -1.145633 +H -2.132547 1.107891 3.645691 +H -4.303680 1.005164 2.570454 +H 2.621295 0.697286 3.503394 +H 4.645278 0.197838 2.310377 +H 6.069430 -1.016972 1.295320 +H 6.778904 -1.287610 -0.282145 +H 6.112404 1.517672 0.809573 +H 7.720149 0.780135 0.779821 +H 6.896169 1.163828 -0.733472 +H 5.632384 -1.630498 -1.985601 +H 3.882885 -1.685482 -1.944028 +H 3.853975 0.831838 -2.514089 +H 5.617181 0.785841 -2.608874 +H 4.650244 -0.148242 -3.752948 +H 2.189445 -0.556514 -1.328161 diff --git a/structures_3d/OEYIOHPDSNJKLS-UHFFFAOYSA-N.pdb b/structures_3d/OEYIOHPDSNJKLS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a0961f702999afe2f47eb31485a2cf693df552e5 --- /dev/null +++ b/structures_3d/OEYIOHPDSNJKLS-UHFFFAOYSA-N.pdb @@ -0,0 +1,29 @@ +HETATM 1 C1 UNL 1 -1.635 -0.522 -1.138 1.00 0.00 C +HETATM 2 N1 UNL 1 -0.536 -0.257 -0.108 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -0.285 -1.535 0.676 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.027 0.833 0.843 1.00 0.00 C +HETATM 5 C4 UNL 1 0.731 0.196 -0.879 1.00 0.00 C +HETATM 6 C5 UNL 1 1.935 0.565 0.005 1.00 0.00 C +HETATM 7 O1 UNL 1 1.671 1.741 0.760 1.00 0.00 O +HETATM 8 H1 UNL 1 -1.285 -1.299 -1.824 1.00 0.00 H +HETATM 9 H2 UNL 1 -2.534 -0.857 -0.612 1.00 0.00 H +HETATM 10 H3 UNL 1 -1.834 0.408 -1.678 1.00 0.00 H +HETATM 11 H4 UNL 1 0.102 -2.292 -0.012 1.00 0.00 H +HETATM 12 H5 UNL 1 0.437 -1.331 1.470 1.00 0.00 H +HETATM 13 H6 UNL 1 -1.232 -1.864 1.113 1.00 0.00 H +HETATM 14 H7 UNL 1 -0.357 0.889 1.703 1.00 0.00 H +HETATM 15 H8 UNL 1 -1.068 1.780 0.297 1.00 0.00 H +HETATM 16 H9 UNL 1 -2.027 0.556 1.192 1.00 0.00 H +HETATM 17 H10 UNL 1 0.998 -0.628 -1.550 1.00 0.00 H +HETATM 18 H11 UNL 1 0.429 1.064 -1.476 1.00 0.00 H +HETATM 19 H12 UNL 1 2.796 0.772 -0.641 1.00 0.00 H +HETATM 20 H13 UNL 1 2.211 -0.243 0.687 1.00 0.00 H +HETATM 21 H14 UNL 1 2.511 2.022 1.172 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 4 5 +CONECT 3 11 12 13 +CONECT 4 14 15 16 +CONECT 5 6 17 18 +CONECT 6 7 19 20 +CONECT 7 21 +END diff --git a/structures_3d/OEYIOHPDSNJKLS-UHFFFAOYSA-N.sdf b/structures_3d/OEYIOHPDSNJKLS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0ad9fd5fbfce678f92d459cda61232fd2fee08bc --- /dev/null +++ b/structures_3d/OEYIOHPDSNJKLS-UHFFFAOYSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 20 0 0 0 0 0 0 0 0999 V2000 + -1.6348 -0.5217 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5363 -0.2573 -0.1078 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2847 -1.5347 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0275 0.8334 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7311 0.1959 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9354 0.5652 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6705 1.7410 0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2850 -1.2987 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5340 -0.8567 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8340 0.4083 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1017 -2.2924 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4371 -1.3307 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2320 -1.8644 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3571 0.8889 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0677 1.7803 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0275 0.5564 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9984 -0.6278 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4292 1.0641 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7955 0.7719 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2106 -0.2430 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5110 2.0221 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 3 11 1 0 + 3 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/OEYIOHPDSNJKLS-UHFFFAOYSA-N.xyz b/structures_3d/OEYIOHPDSNJKLS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0e1a4a26bd30bbc1aefa92f26d23649c4e61781f --- /dev/null +++ b/structures_3d/OEYIOHPDSNJKLS-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C -1.634812 -0.521714 -1.137580 +N -0.536335 -0.257342 -0.107819 +C -0.284738 -1.534701 0.675645 +C -1.027458 0.833392 0.842659 +C 0.731092 0.195931 -0.878706 +C 1.935422 0.565197 0.004727 +O 1.670514 1.741033 0.760318 +H -1.284987 -1.298748 -1.823779 +H -2.534013 -0.856714 -0.611731 +H -1.834010 0.408307 -1.678349 +H 0.101728 -2.292392 -0.012022 +H 0.437143 -1.330726 1.470112 +H -1.231996 -1.864426 1.113412 +H -0.357063 0.888928 1.703146 +H -1.067689 1.780324 0.297240 +H -2.027458 0.556399 1.191656 +H 0.998414 -0.627790 -1.550220 +H 0.429196 1.064052 -1.476435 +H 2.795524 0.771857 -0.640963 +H 2.210569 -0.242983 0.686901 +H 2.510958 2.022117 1.171787 diff --git a/structures_3d/OFJWFSNDPCAWDK-SECBINFHSA-N.pdb b/structures_3d/OFJWFSNDPCAWDK-SECBINFHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..797cfbf91048138dcee58ef3ace9294c947393bc --- /dev/null +++ b/structures_3d/OFJWFSNDPCAWDK-SECBINFHSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -1.731 -1.850 -1.007 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.735 -1.075 0.305 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.121 0.334 0.174 1.00 0.00 C +HETATM 4 C4 UNL 1 0.363 0.318 -0.152 1.00 0.00 C +HETATM 5 C5 UNL 1 1.297 -0.273 0.714 1.00 0.00 C +HETATM 6 C6 UNL 1 2.656 -0.278 0.397 1.00 0.00 C +HETATM 7 C7 UNL 1 3.100 0.307 -0.786 1.00 0.00 C +HETATM 8 C8 UNL 1 2.186 0.901 -1.653 1.00 0.00 C +HETATM 9 C9 UNL 1 0.826 0.908 -1.339 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.393 1.129 1.440 1.00 0.00 C +HETATM 11 O1 UNL 1 -1.414 0.705 2.585 1.00 0.00 O +HETATM 12 O2 UNL 1 -1.611 2.439 1.199 1.00 0.00 O +HETATM 13 H1 UNL 1 -0.713 -2.051 -1.351 1.00 0.00 H +HETATM 14 H2 UNL 1 -2.235 -2.812 -0.875 1.00 0.00 H +HETATM 15 H3 UNL 1 -2.259 -1.297 -1.790 1.00 0.00 H +HETATM 16 H4 UNL 1 -1.213 -1.663 1.070 1.00 0.00 H +HETATM 17 H5 UNL 1 -2.774 -0.984 0.647 1.00 0.00 H +HETATM 18 H6 UNL 1 -1.667 0.842 -0.633 1.00 0.00 H +HETATM 19 H7 UNL 1 0.974 -0.731 1.647 1.00 0.00 H +HETATM 20 H8 UNL 1 3.369 -0.739 1.077 1.00 0.00 H +HETATM 21 H9 UNL 1 4.159 0.303 -1.031 1.00 0.00 H +HETATM 22 H10 UNL 1 2.532 1.361 -2.575 1.00 0.00 H +HETATM 23 H11 UNL 1 0.129 1.379 -2.029 1.00 0.00 H +HETATM 24 H12 UNL 1 -1.724 2.827 2.092 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 16 17 +CONECT 3 4 10 18 +CONECT 4 5 5 9 +CONECT 5 6 19 +CONECT 6 7 7 20 +CONECT 7 8 21 +CONECT 8 9 9 22 +CONECT 9 23 +CONECT 10 11 11 12 +CONECT 12 24 +END diff --git a/structures_3d/OFJWFSNDPCAWDK-SECBINFHSA-N.sdf b/structures_3d/OFJWFSNDPCAWDK-SECBINFHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e4de5245622a2e9afe3a52033098130db2e47120 --- /dev/null +++ b/structures_3d/OFJWFSNDPCAWDK-SECBINFHSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -1.7313 -1.8496 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7345 -1.0746 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1208 0.3335 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3630 0.3178 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2966 -0.2730 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6562 -0.2783 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1002 0.3074 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1857 0.9010 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8255 0.9079 -1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3928 1.1288 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4139 0.7047 2.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6108 2.4391 1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7127 -2.0513 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2353 -2.8124 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2589 -1.2969 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2135 -1.6629 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7737 -0.9835 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6672 0.8418 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9737 -0.7310 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3689 -0.7386 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1589 0.3032 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5316 1.3607 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1291 1.3793 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7241 2.8270 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 3 10 1 0 + 10 11 2 0 + 10 12 1 0 + 9 4 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 2 17 1 0 + 3 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 8 22 1 0 + 9 23 1 0 + 12 24 1 0 +M END diff --git a/structures_3d/OFJWFSNDPCAWDK-SECBINFHSA-N.xyz b/structures_3d/OFJWFSNDPCAWDK-SECBINFHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7552b21383280b4f5a3f528111ff76015dd02969 --- /dev/null +++ b/structures_3d/OFJWFSNDPCAWDK-SECBINFHSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -1.731304 -1.849569 -1.006663 +C -1.734509 -1.074647 0.304951 +C -1.120816 0.333520 0.173784 +C 0.363027 0.317782 -0.152294 +C 1.296650 -0.272996 0.713766 +C 2.656200 -0.278271 0.397198 +C 3.100193 0.307384 -0.786019 +C 2.185710 0.900986 -1.653022 +C 0.825521 0.907853 -1.338558 +C -1.392771 1.128816 1.440133 +O -1.413925 0.704730 2.585140 +O -1.610837 2.439123 1.199175 +H -0.712656 -2.051337 -1.351381 +H -2.235283 -2.812404 -0.874754 +H -2.258927 -1.296861 -1.790443 +H -1.213473 -1.662861 1.070168 +H -2.773652 -0.983523 0.647136 +H -1.667157 0.841799 -0.633403 +H 0.973660 -0.730982 1.647224 +H 3.368859 -0.738642 1.076654 +H 4.158898 0.303158 -1.031096 +H 2.531631 1.360668 -2.575188 +H 0.129074 1.379303 -2.028788 +H -1.724115 2.826969 2.091974 diff --git a/structures_3d/OFJWFSNDPCAWDK-VIFPVBQESA-N.pdb b/structures_3d/OFJWFSNDPCAWDK-VIFPVBQESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..797cfbf91048138dcee58ef3ace9294c947393bc --- /dev/null +++ b/structures_3d/OFJWFSNDPCAWDK-VIFPVBQESA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -1.731 -1.850 -1.007 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.735 -1.075 0.305 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.121 0.334 0.174 1.00 0.00 C +HETATM 4 C4 UNL 1 0.363 0.318 -0.152 1.00 0.00 C +HETATM 5 C5 UNL 1 1.297 -0.273 0.714 1.00 0.00 C +HETATM 6 C6 UNL 1 2.656 -0.278 0.397 1.00 0.00 C +HETATM 7 C7 UNL 1 3.100 0.307 -0.786 1.00 0.00 C +HETATM 8 C8 UNL 1 2.186 0.901 -1.653 1.00 0.00 C +HETATM 9 C9 UNL 1 0.826 0.908 -1.339 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.393 1.129 1.440 1.00 0.00 C +HETATM 11 O1 UNL 1 -1.414 0.705 2.585 1.00 0.00 O +HETATM 12 O2 UNL 1 -1.611 2.439 1.199 1.00 0.00 O +HETATM 13 H1 UNL 1 -0.713 -2.051 -1.351 1.00 0.00 H +HETATM 14 H2 UNL 1 -2.235 -2.812 -0.875 1.00 0.00 H +HETATM 15 H3 UNL 1 -2.259 -1.297 -1.790 1.00 0.00 H +HETATM 16 H4 UNL 1 -1.213 -1.663 1.070 1.00 0.00 H +HETATM 17 H5 UNL 1 -2.774 -0.984 0.647 1.00 0.00 H +HETATM 18 H6 UNL 1 -1.667 0.842 -0.633 1.00 0.00 H +HETATM 19 H7 UNL 1 0.974 -0.731 1.647 1.00 0.00 H +HETATM 20 H8 UNL 1 3.369 -0.739 1.077 1.00 0.00 H +HETATM 21 H9 UNL 1 4.159 0.303 -1.031 1.00 0.00 H +HETATM 22 H10 UNL 1 2.532 1.361 -2.575 1.00 0.00 H +HETATM 23 H11 UNL 1 0.129 1.379 -2.029 1.00 0.00 H +HETATM 24 H12 UNL 1 -1.724 2.827 2.092 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 16 17 +CONECT 3 4 10 18 +CONECT 4 5 5 9 +CONECT 5 6 19 +CONECT 6 7 7 20 +CONECT 7 8 21 +CONECT 8 9 9 22 +CONECT 9 23 +CONECT 10 11 11 12 +CONECT 12 24 +END diff --git a/structures_3d/OFJWFSNDPCAWDK-VIFPVBQESA-N.sdf b/structures_3d/OFJWFSNDPCAWDK-VIFPVBQESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e4de5245622a2e9afe3a52033098130db2e47120 --- /dev/null +++ b/structures_3d/OFJWFSNDPCAWDK-VIFPVBQESA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -1.7313 -1.8496 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7345 -1.0746 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1208 0.3335 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3630 0.3178 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2966 -0.2730 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6562 -0.2783 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1002 0.3074 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1857 0.9010 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8255 0.9079 -1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3928 1.1288 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4139 0.7047 2.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6108 2.4391 1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7127 -2.0513 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2353 -2.8124 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2589 -1.2969 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2135 -1.6629 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7737 -0.9835 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6672 0.8418 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9737 -0.7310 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3689 -0.7386 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1589 0.3032 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5316 1.3607 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1291 1.3793 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7241 2.8270 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 3 10 1 0 + 10 11 2 0 + 10 12 1 0 + 9 4 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 2 17 1 0 + 3 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 8 22 1 0 + 9 23 1 0 + 12 24 1 0 +M END diff --git a/structures_3d/OFJWFSNDPCAWDK-VIFPVBQESA-N.xyz b/structures_3d/OFJWFSNDPCAWDK-VIFPVBQESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7552b21383280b4f5a3f528111ff76015dd02969 --- /dev/null +++ b/structures_3d/OFJWFSNDPCAWDK-VIFPVBQESA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -1.731304 -1.849569 -1.006663 +C -1.734509 -1.074647 0.304951 +C -1.120816 0.333520 0.173784 +C 0.363027 0.317782 -0.152294 +C 1.296650 -0.272996 0.713766 +C 2.656200 -0.278271 0.397198 +C 3.100193 0.307384 -0.786019 +C 2.185710 0.900986 -1.653022 +C 0.825521 0.907853 -1.338558 +C -1.392771 1.128816 1.440133 +O -1.413925 0.704730 2.585140 +O -1.610837 2.439123 1.199175 +H -0.712656 -2.051337 -1.351381 +H -2.235283 -2.812404 -0.874754 +H -2.258927 -1.296861 -1.790443 +H -1.213473 -1.662861 1.070168 +H -2.773652 -0.983523 0.647136 +H -1.667157 0.841799 -0.633403 +H 0.973660 -0.730982 1.647224 +H 3.368859 -0.738642 1.076654 +H 4.158898 0.303158 -1.031096 +H 2.531631 1.360668 -2.575188 +H 0.129074 1.379303 -2.028788 +H -1.724115 2.826969 2.091974 diff --git a/structures_3d/OFKZFOHDWXWLKK-UHFFFAOYSA-N.pdb b/structures_3d/OFKZFOHDWXWLKK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b6a585cb5f3b4e70b851ace848712f77debe9c05 --- /dev/null +++ b/structures_3d/OFKZFOHDWXWLKK-UHFFFAOYSA-N.pdb @@ -0,0 +1,63 @@ +HETATM 1 C1 UNL 1 5.381 2.428 -0.989 1.00 0.00 C +HETATM 2 C2 UNL 1 4.382 1.400 -0.542 1.00 0.00 C +HETATM 3 C3 UNL 1 3.699 0.622 -1.480 1.00 0.00 C +HETATM 4 C4 UNL 1 2.796 -0.360 -1.065 1.00 0.00 C +HETATM 5 C5 UNL 1 2.560 -0.584 0.300 1.00 0.00 C +HETATM 6 C6 UNL 1 3.271 0.179 1.238 1.00 0.00 C +HETATM 7 C7 UNL 1 4.174 1.160 0.820 1.00 0.00 C +HETATM 8 C8 UNL 1 1.573 -1.632 0.748 1.00 0.00 C +HETATM 9 N1 UNL 1 0.119 -1.164 0.997 1.00 0.00 N1+ +HETATM 10 C9 UNL 1 -0.461 -0.565 -0.302 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.929 -0.214 -0.290 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.360 1.050 0.139 1.00 0.00 C +HETATM 13 C12 UNL 1 -3.719 1.369 0.163 1.00 0.00 C +HETATM 14 C13 UNL 1 -4.676 0.431 -0.237 1.00 0.00 C +HETATM 15 C14 UNL 1 -4.250 -0.820 -0.694 1.00 0.00 C +HETATM 16 C15 UNL 1 -2.891 -1.141 -0.719 1.00 0.00 C +HETATM 17 C16 UNL 1 -6.134 0.789 -0.249 1.00 0.00 C +HETATM 18 C17 UNL 1 -0.683 -2.386 1.430 1.00 0.00 C +HETATM 19 C18 UNL 1 0.079 -0.139 2.120 1.00 0.00 C +HETATM 20 H1 UNL 1 5.441 3.253 -0.270 1.00 0.00 H +HETATM 21 H2 UNL 1 5.093 2.859 -1.954 1.00 0.00 H +HETATM 22 H3 UNL 1 6.370 1.970 -1.086 1.00 0.00 H +HETATM 23 H4 UNL 1 3.876 0.773 -2.544 1.00 0.00 H +HETATM 24 H5 UNL 1 2.295 -0.953 -1.828 1.00 0.00 H +HETATM 25 H6 UNL 1 3.149 0.015 2.306 1.00 0.00 H +HETATM 26 H7 UNL 1 4.724 1.735 1.564 1.00 0.00 H +HETATM 27 H8 UNL 1 1.924 -2.092 1.681 1.00 0.00 H +HETATM 28 H9 UNL 1 1.520 -2.437 0.002 1.00 0.00 H +HETATM 29 H10 UNL 1 0.117 0.336 -0.535 1.00 0.00 H +HETATM 30 H11 UNL 1 -0.266 -1.294 -1.100 1.00 0.00 H +HETATM 31 H12 UNL 1 -1.646 1.812 0.445 1.00 0.00 H +HETATM 32 H13 UNL 1 -4.032 2.360 0.489 1.00 0.00 H +HETATM 33 H14 UNL 1 -4.980 -1.550 -1.042 1.00 0.00 H +HETATM 34 H15 UNL 1 -2.599 -2.121 -1.092 1.00 0.00 H +HETATM 35 H16 UNL 1 -6.754 -0.098 -0.080 1.00 0.00 H +HETATM 36 H17 UNL 1 -6.402 1.232 -1.213 1.00 0.00 H +HETATM 37 H18 UNL 1 -6.366 1.504 0.547 1.00 0.00 H +HETATM 38 H19 UNL 1 -1.692 -2.076 1.715 1.00 0.00 H +HETATM 39 H20 UNL 1 -0.186 -2.837 2.295 1.00 0.00 H +HETATM 40 H21 UNL 1 -0.713 -3.096 0.598 1.00 0.00 H +HETATM 41 H22 UNL 1 0.524 0.796 1.770 1.00 0.00 H +HETATM 42 H23 UNL 1 0.634 -0.538 2.974 1.00 0.00 H +HETATM 43 H24 UNL 1 -0.962 0.029 2.412 1.00 0.00 H +CONECT 1 2 20 21 22 +CONECT 2 3 7 7 +CONECT 3 4 4 23 +CONECT 4 5 24 +CONECT 5 6 6 8 +CONECT 6 7 25 +CONECT 7 26 +CONECT 8 9 27 28 +CONECT 9 10 18 19 +CONECT 10 11 29 30 +CONECT 11 12 16 16 +CONECT 12 13 13 31 +CONECT 13 14 32 +CONECT 14 15 15 17 +CONECT 15 16 33 +CONECT 16 34 +CONECT 17 35 36 37 +CONECT 18 38 39 40 +CONECT 19 41 42 43 +END diff --git a/structures_3d/OFKZFOHDWXWLKK-UHFFFAOYSA-N.sdf b/structures_3d/OFKZFOHDWXWLKK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a5600673659e73591793d1d863a8dda6d63b65a9 --- /dev/null +++ b/structures_3d/OFKZFOHDWXWLKK-UHFFFAOYSA-N.sdf @@ -0,0 +1,93 @@ + + RDKit 3D + + 43 44 0 0 0 0 0 0 0 0999 V2000 + 5.3810 2.4281 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3817 1.4005 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6989 0.6216 -1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7963 -0.3604 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5598 -0.5837 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2715 0.1792 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1738 1.1604 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5727 -1.6324 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1191 -1.1635 0.9971 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4610 -0.5654 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9292 -0.2142 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3596 1.0502 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7194 1.3686 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6756 0.4306 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2500 -0.8204 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8908 -1.1415 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1337 0.7887 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6834 -2.3865 1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0785 -0.1391 2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4407 3.2525 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0927 2.8585 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3701 1.9704 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8756 0.7725 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2950 -0.9529 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1492 0.0147 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7243 1.7346 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9240 -2.0923 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5205 -2.4366 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1172 0.3363 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2662 -1.2939 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6455 1.8124 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0320 2.3599 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9801 -1.5499 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5995 -2.1214 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7544 -0.0976 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4023 1.2317 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3660 1.5038 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6921 -2.0762 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1858 -2.8371 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7130 -3.0959 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5243 0.7955 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6345 -0.5384 2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9617 0.0288 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 9 18 1 0 + 9 19 1 0 + 7 2 2 0 + 16 11 2 0 + 1 20 1 0 + 1 21 1 0 + 1 22 1 0 + 3 23 1 0 + 4 24 1 0 + 6 25 1 0 + 7 26 1 0 + 8 27 1 0 + 8 28 1 0 + 10 29 1 0 + 10 30 1 0 + 12 31 1 0 + 13 32 1 0 + 15 33 1 0 + 16 34 1 0 + 17 35 1 0 + 17 36 1 0 + 17 37 1 0 + 18 38 1 0 + 18 39 1 0 + 18 40 1 0 + 19 41 1 0 + 19 42 1 0 + 19 43 1 0 +M CHG 1 9 1 +M END diff --git a/structures_3d/OFKZFOHDWXWLKK-UHFFFAOYSA-N.xyz b/structures_3d/OFKZFOHDWXWLKK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..47fde73b0fc112b52483d1ef56cbb2eb91280ac0 --- /dev/null +++ b/structures_3d/OFKZFOHDWXWLKK-UHFFFAOYSA-N.xyz @@ -0,0 +1,45 @@ +43 + +C 5.380965 2.428128 -0.988686 +C 4.381708 1.400471 -0.541564 +C 3.698900 0.621606 -1.480268 +C 2.796315 -0.360372 -1.065283 +C 2.559817 -0.583668 0.299819 +C 3.271471 0.179246 1.237562 +C 4.173753 1.160405 0.819784 +C 1.572694 -1.632421 0.747665 +N 0.119143 -1.163531 0.997061 +C -0.460977 -0.565423 -0.302338 +C -1.929243 -0.214193 -0.289517 +C -2.359641 1.050162 0.139189 +C -3.719442 1.368582 0.163282 +C -4.675578 0.430558 -0.237348 +C -4.250039 -0.820409 -0.694026 +C -2.890838 -1.141499 -0.719235 +C -6.133653 0.788701 -0.248865 +C -0.683396 -2.386498 1.430379 +C 0.078544 -0.139128 2.120020 +H 5.440667 3.252541 -0.270369 +H 5.092742 2.858540 -1.953501 +H 6.370141 1.970358 -1.085989 +H 3.875630 0.772528 -2.544487 +H 2.294961 -0.952935 -1.828350 +H 3.149218 0.014676 2.306362 +H 4.724319 1.734599 1.563880 +H 1.923988 -2.092296 1.680819 +H 1.520473 -2.436568 0.001851 +H 0.117231 0.336264 -0.535212 +H -0.266152 -1.293930 -1.099806 +H -1.645530 1.812428 0.445362 +H -4.032017 2.359943 0.488623 +H -4.980119 -1.549910 -1.042079 +H -2.599495 -2.121426 -1.092457 +H -6.754373 -0.097592 -0.080379 +H -6.402339 1.231662 -1.212756 +H -6.366000 1.503778 0.547301 +H -1.692119 -2.076223 1.715403 +H -0.185805 -2.837122 2.294997 +H -0.713048 -3.095928 0.598175 +H 0.524331 0.795532 1.770219 +H 0.634481 -0.538420 2.973806 +H -0.961685 0.028787 2.412483 diff --git a/structures_3d/OGJPXUAPXNRGGI-UHFFFAOYSA-N.pdb b/structures_3d/OGJPXUAPXNRGGI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0ebc0a962b6ab6592c391d29840220a9d219c0d7 --- /dev/null +++ b/structures_3d/OGJPXUAPXNRGGI-UHFFFAOYSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 1.938 -3.000 -0.424 1.00 0.00 C +HETATM 2 C2 UNL 1 2.072 -1.782 -1.328 1.00 0.00 C +HETATM 3 N1 UNL 1 2.346 -0.565 -0.543 1.00 0.00 N +HETATM 4 C3 UNL 1 3.652 -0.164 -0.292 1.00 0.00 C +HETATM 5 C4 UNL 1 4.051 0.908 0.411 1.00 0.00 C +HETATM 6 C5 UNL 1 5.482 1.207 0.609 1.00 0.00 C +HETATM 7 O1 UNL 1 5.970 2.039 1.351 1.00 0.00 O +HETATM 8 O2 UNL 1 6.299 0.436 -0.140 1.00 0.00 O +HETATM 9 C6 UNL 1 2.978 1.756 0.982 1.00 0.00 C +HETATM 10 O3 UNL 1 3.212 2.792 1.595 1.00 0.00 O +HETATM 11 C7 UNL 1 1.571 1.324 0.785 1.00 0.00 C +HETATM 12 C8 UNL 1 1.284 0.173 0.027 1.00 0.00 C +HETATM 13 C9 UNL 1 -0.076 -0.175 -0.112 1.00 0.00 C +HETATM 14 C10 UNL 1 -1.135 0.571 0.456 1.00 0.00 C +HETATM 15 N2 UNL 1 -2.457 0.129 0.267 1.00 0.00 N +HETATM 16 C11 UNL 1 -3.528 0.695 1.107 1.00 0.00 C +HETATM 17 C12 UNL 1 -4.811 -0.172 1.016 1.00 0.00 C +HETATM 18 N3 UNL 1 -5.139 -0.739 -0.312 1.00 0.00 N +HETATM 19 C13 UNL 1 -4.375 -0.037 -1.356 1.00 0.00 C +HETATM 20 C14 UNL 1 -2.843 -0.111 -1.145 1.00 0.00 C +HETATM 21 C15 UNL 1 -0.774 1.702 1.206 1.00 0.00 C +HETATM 22 C16 UNL 1 0.553 2.082 1.370 1.00 0.00 C +HETATM 23 F1 UNL 1 -1.706 2.484 1.772 1.00 0.00 F +HETATM 24 H1 UNL 1 1.760 -3.898 -1.024 1.00 0.00 H +HETATM 25 H2 UNL 1 2.850 -3.157 0.160 1.00 0.00 H +HETATM 26 H3 UNL 1 1.107 -2.893 0.280 1.00 0.00 H +HETATM 27 H4 UNL 1 1.191 -1.666 -1.968 1.00 0.00 H +HETATM 28 H5 UNL 1 2.899 -1.961 -2.028 1.00 0.00 H +HETATM 29 H6 UNL 1 4.387 -0.834 -0.736 1.00 0.00 H +HETATM 30 H7 UNL 1 7.190 0.766 0.105 1.00 0.00 H +HETATM 31 H8 UNL 1 -0.347 -1.078 -0.649 1.00 0.00 H +HETATM 32 H9 UNL 1 -3.227 0.725 2.161 1.00 0.00 H +HETATM 33 H10 UNL 1 -3.758 1.717 0.780 1.00 0.00 H +HETATM 34 H11 UNL 1 -5.663 0.425 1.362 1.00 0.00 H +HETATM 35 H12 UNL 1 -4.720 -1.009 1.718 1.00 0.00 H +HETATM 36 H13 UNL 1 -4.818 -1.709 -0.304 1.00 0.00 H +HETATM 37 H14 UNL 1 -4.623 -0.471 -2.332 1.00 0.00 H +HETATM 38 H15 UNL 1 -4.699 1.010 -1.396 1.00 0.00 H +HETATM 39 H16 UNL 1 -2.370 0.620 -1.813 1.00 0.00 H +HETATM 40 H17 UNL 1 -2.502 -1.112 -1.437 1.00 0.00 H +HETATM 41 H18 UNL 1 0.779 2.970 1.953 1.00 0.00 H +CONECT 1 2 24 25 26 +CONECT 2 3 27 28 +CONECT 3 4 12 +CONECT 4 5 5 29 +CONECT 5 6 9 +CONECT 6 7 7 8 +CONECT 8 30 +CONECT 9 10 10 11 +CONECT 11 12 12 22 +CONECT 12 13 +CONECT 13 14 14 31 +CONECT 14 15 21 +CONECT 15 16 20 +CONECT 16 17 32 33 +CONECT 17 18 34 35 +CONECT 18 19 36 +CONECT 19 20 37 38 +CONECT 20 39 40 +CONECT 21 22 22 23 +CONECT 22 41 +END diff --git a/structures_3d/OGJPXUAPXNRGGI-UHFFFAOYSA-N.sdf b/structures_3d/OGJPXUAPXNRGGI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ab62f64edb428fd697559c003e46e6992c3c7611 --- /dev/null +++ b/structures_3d/OGJPXUAPXNRGGI-UHFFFAOYSA-N.sdf @@ -0,0 +1,89 @@ + + RDKit 3D + + 41 43 0 0 0 0 0 0 0 0999 V2000 + 1.9377 -2.9996 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0720 -1.7823 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3455 -0.5652 -0.5426 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6525 -0.1641 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0513 0.9079 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4825 1.2068 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9699 2.0391 1.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2992 0.4357 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9782 1.7564 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2115 2.7923 1.5947 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5709 1.3236 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2837 0.1731 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0758 -0.1749 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1353 0.5708 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4569 0.1289 0.2668 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5284 0.6953 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8111 -0.1715 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1389 -0.7394 -0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3751 -0.0375 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8434 -0.1112 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7738 1.7021 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5526 2.0818 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7059 2.4842 1.7723 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7601 -3.8976 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8505 -3.1569 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1069 -2.8926 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1905 -1.6661 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8991 -1.9609 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3866 -0.8338 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1904 0.7660 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3474 -1.0776 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2266 0.7250 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7576 1.7175 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6631 0.4248 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7203 -1.0092 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8179 -1.7091 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6229 -0.4707 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6987 1.0103 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3700 0.6198 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5022 -1.1118 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7794 2.9704 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 14 21 1 0 + 21 22 2 0 + 21 23 1 0 + 12 3 1 0 + 20 15 1 0 + 22 11 1 0 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 2 27 1 0 + 2 28 1 0 + 4 29 1 0 + 8 30 1 0 + 13 31 1 0 + 16 32 1 0 + 16 33 1 0 + 17 34 1 0 + 17 35 1 0 + 18 36 1 0 + 19 37 1 0 + 19 38 1 0 + 20 39 1 0 + 20 40 1 0 + 22 41 1 0 +M END diff --git a/structures_3d/OGJPXUAPXNRGGI-UHFFFAOYSA-N.xyz b/structures_3d/OGJPXUAPXNRGGI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5b749415538b6cdce19504b85771d5598cdc0485 --- /dev/null +++ b/structures_3d/OGJPXUAPXNRGGI-UHFFFAOYSA-N.xyz @@ -0,0 +1,43 @@ +41 + +C 1.937713 -2.999576 -0.424397 +C 2.071994 -1.782257 -1.328216 +N 2.345539 -0.565174 -0.542602 +C 3.652484 -0.164126 -0.292297 +C 4.051285 0.907874 0.410572 +C 5.482465 1.206805 0.609204 +O 5.969949 2.039066 1.351106 +O 6.299233 0.435718 -0.140046 +C 2.978245 1.756387 0.981703 +O 3.211545 2.792268 1.594699 +C 1.570866 1.323617 0.785013 +C 1.283739 0.173121 0.027022 +C -0.075756 -0.174911 -0.112490 +C -1.135295 0.570753 0.455545 +N -2.456911 0.128886 0.266828 +C -3.528418 0.695336 1.107485 +C -4.811104 -0.171504 1.015550 +N -5.138863 -0.739392 -0.312048 +C -4.375104 -0.037496 -1.356409 +C -2.843355 -0.111174 -1.144808 +C -0.773824 1.702072 1.205848 +C 0.552635 2.081778 1.369890 +F -1.705897 2.484249 1.772277 +H 1.760139 -3.897567 -1.024345 +H 2.850478 -3.156883 0.159948 +H 1.106889 -2.892562 0.279540 +H 1.190535 -1.666150 -1.968333 +H 2.899087 -1.960915 -2.028187 +H 4.386647 -0.833839 -0.735895 +H 7.190407 0.766036 0.104690 +H -0.347356 -1.077572 -0.649283 +H -3.226618 0.725026 2.161326 +H -3.757642 1.717495 0.780286 +H -5.663138 0.424847 1.361551 +H -4.720263 -1.009248 1.718286 +H -4.817921 -1.709066 -0.303878 +H -4.622910 -0.470680 -2.331965 +H -4.698678 1.010339 -1.396156 +H -2.370049 0.619829 -1.812790 +H -2.502223 -1.111804 -1.436525 +H 0.779450 2.970396 1.952942 diff --git a/structures_3d/OGSPWJRAVKPPFI-UHFFFAOYSA-N.pdb b/structures_3d/OGSPWJRAVKPPFI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f0ec1d6dd0a90a11149569d15a0c36947e2044f5 --- /dev/null +++ b/structures_3d/OGSPWJRAVKPPFI-UHFFFAOYSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 N1 UNL 1 3.655 -0.044 0.577 1.00 0.00 N +HETATM 2 C1 UNL 1 3.075 -0.278 -0.740 1.00 0.00 C +HETATM 3 C2 UNL 1 1.596 -0.664 -0.661 1.00 0.00 C +HETATM 4 C3 UNL 1 0.714 0.436 -0.060 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.801 0.219 -0.230 1.00 0.00 C +HETATM 6 P1 UNL 1 -1.389 -1.348 0.479 1.00 0.00 P +HETATM 7 O1 UNL 1 -1.147 -1.658 1.918 1.00 0.00 O +HETATM 8 O2 UNL 1 -0.833 -2.535 -0.454 1.00 0.00 O +HETATM 9 O3 UNL 1 -2.947 -1.457 0.098 1.00 0.00 O +HETATM 10 P2 UNL 1 -1.671 1.716 0.382 1.00 0.00 P +HETATM 11 O4 UNL 1 -1.023 3.050 0.199 1.00 0.00 O +HETATM 12 O5 UNL 1 -2.072 1.474 1.911 1.00 0.00 O +HETATM 13 O6 UNL 1 -3.119 1.698 -0.318 1.00 0.00 O +HETATM 14 O7 UNL 1 -1.095 0.172 -1.659 1.00 0.00 O +HETATM 15 H1 UNL 1 4.650 0.152 0.473 1.00 0.00 H +HETATM 16 H2 UNL 1 3.251 0.796 0.989 1.00 0.00 H +HETATM 17 H3 UNL 1 3.626 -1.090 -1.226 1.00 0.00 H +HETATM 18 H4 UNL 1 3.201 0.617 -1.361 1.00 0.00 H +HETATM 19 H5 UNL 1 1.256 -0.903 -1.675 1.00 0.00 H +HETATM 20 H6 UNL 1 1.501 -1.579 -0.065 1.00 0.00 H +HETATM 21 H7 UNL 1 0.985 1.385 -0.538 1.00 0.00 H +HETATM 22 H8 UNL 1 0.932 0.540 1.010 1.00 0.00 H +HETATM 23 H9 UNL 1 -0.927 -3.415 -0.047 1.00 0.00 H +HETATM 24 H10 UNL 1 -3.403 -2.166 0.589 1.00 0.00 H +HETATM 25 H11 UNL 1 -2.370 2.282 2.369 1.00 0.00 H +HETATM 26 H12 UNL 1 -3.577 2.557 -0.250 1.00 0.00 H +HETATM 27 H13 UNL 1 -2.066 0.043 -1.712 1.00 0.00 H +CONECT 1 2 15 16 +CONECT 2 3 17 18 +CONECT 3 4 19 20 +CONECT 4 5 21 22 +CONECT 5 6 10 14 +CONECT 6 7 7 8 9 +CONECT 8 23 +CONECT 9 24 +CONECT 10 11 11 12 13 +CONECT 12 25 +CONECT 13 26 +CONECT 14 27 +END diff --git a/structures_3d/OGSPWJRAVKPPFI-UHFFFAOYSA-N.sdf b/structures_3d/OGSPWJRAVKPPFI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4919de19e25c185fb785ae266df9e3353596fcb7 --- /dev/null +++ b/structures_3d/OGSPWJRAVKPPFI-UHFFFAOYSA-N.sdf @@ -0,0 +1,58 @@ + + RDKit 3D + + 27 26 0 0 0 0 0 0 0 0999 V2000 + 3.6552 -0.0441 0.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0748 -0.2775 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5956 -0.6642 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 0.4355 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8011 0.2193 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3890 -1.3479 0.4794 P 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1467 -1.6578 1.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8331 -2.5347 -0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9466 -1.4574 0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6714 1.7161 0.3822 P 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0226 3.0503 0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0723 1.4739 1.9114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1190 1.6981 -0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0954 0.1720 -1.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6503 0.1525 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2507 0.7958 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6263 -1.0902 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2008 0.6167 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2556 -0.9031 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5007 -1.5795 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9846 1.3854 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9317 0.5402 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9273 -3.4150 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4032 -2.1661 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3697 2.2823 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5773 2.5568 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0662 0.0425 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 6 9 1 0 + 5 10 1 0 + 10 11 2 0 + 10 12 1 0 + 10 13 1 0 + 5 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 2 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 4 22 1 0 + 8 23 1 0 + 9 24 1 0 + 12 25 1 0 + 13 26 1 0 + 14 27 1 0 +M END diff --git a/structures_3d/OGSPWJRAVKPPFI-UHFFFAOYSA-N.xyz b/structures_3d/OGSPWJRAVKPPFI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bbb5476c83a68273e56deb78b8690e51aaea435a --- /dev/null +++ b/structures_3d/OGSPWJRAVKPPFI-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +N 3.655168 -0.044072 0.576986 +C 3.074765 -0.277532 -0.740387 +C 1.595644 -0.664165 -0.660685 +C 0.714495 0.435505 -0.059528 +C -0.801107 0.219253 -0.230058 +P -1.389001 -1.347935 0.479361 +O -1.146675 -1.657768 1.918481 +O -0.833139 -2.534699 -0.453907 +O -2.946550 -1.457435 0.097950 +P -1.671415 1.716130 0.382203 +O -1.022570 3.050325 0.198716 +O -2.072311 1.473895 1.911383 +O -3.118956 1.698111 -0.317897 +O -1.095415 0.172041 -1.658609 +H 4.650295 0.152469 0.472638 +H 3.250682 0.795792 0.988969 +H 3.626299 -1.090184 -1.225717 +H 3.200783 0.616725 -1.360709 +H 1.255557 -0.903144 -1.674938 +H 1.500748 -1.579477 -0.065446 +H 0.984564 1.385415 -0.537676 +H 0.931737 0.540207 1.009749 +H -0.927260 -3.415006 -0.046870 +H -3.403164 -2.166054 0.588694 +H -2.369686 2.282307 2.369347 +H -3.577285 2.556754 -0.249973 +H -2.066205 0.042543 -1.712076 diff --git a/structures_3d/OHBQPCCCRFSCAX-UHFFFAOYSA-N.pdb b/structures_3d/OHBQPCCCRFSCAX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9a2f6a13017ddb6800a70c307cc3b0a7559c8291 --- /dev/null +++ b/structures_3d/OHBQPCCCRFSCAX-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 3.432 0.979 0.229 1.00 0.00 C +HETATM 2 O1 UNL 1 2.823 -0.295 0.065 1.00 0.00 O +HETATM 3 C2 UNL 1 1.458 -0.325 -0.001 1.00 0.00 C +HETATM 4 C3 UNL 1 0.606 0.777 0.078 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.784 0.607 -0.003 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.331 -0.666 -0.165 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.477 -1.766 -0.243 1.00 0.00 C +HETATM 8 C7 UNL 1 0.908 -1.597 -0.162 1.00 0.00 C +HETATM 9 O2 UNL 1 -2.662 -0.966 -0.258 1.00 0.00 O +HETATM 10 C8 UNL 1 -3.573 0.123 -0.183 1.00 0.00 C +HETATM 11 H1 UNL 1 4.515 0.831 0.263 1.00 0.00 H +HETATM 12 H2 UNL 1 3.212 1.634 -0.620 1.00 0.00 H +HETATM 13 H3 UNL 1 3.129 1.442 1.175 1.00 0.00 H +HETATM 14 H4 UNL 1 0.988 1.784 0.204 1.00 0.00 H +HETATM 15 H5 UNL 1 -1.408 1.492 0.063 1.00 0.00 H +HETATM 16 H6 UNL 1 -0.890 -2.764 -0.369 1.00 0.00 H +HETATM 17 H7 UNL 1 1.560 -2.464 -0.225 1.00 0.00 H +HETATM 18 H8 UNL 1 -3.420 0.824 -1.011 1.00 0.00 H +HETATM 19 H9 UNL 1 -4.586 -0.282 -0.273 1.00 0.00 H +HETATM 20 H10 UNL 1 -3.502 0.632 0.784 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 +CONECT 3 4 8 8 +CONECT 4 5 5 14 +CONECT 5 6 15 +CONECT 6 7 7 9 +CONECT 7 8 16 +CONECT 8 17 +CONECT 9 10 +CONECT 10 18 19 20 +END diff --git a/structures_3d/OHBQPCCCRFSCAX-UHFFFAOYSA-N.sdf b/structures_3d/OHBQPCCCRFSCAX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..95789c1ad0d69a02798a7020adcdfe20d936835d --- /dev/null +++ b/structures_3d/OHBQPCCCRFSCAX-UHFFFAOYSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 3.4315 0.9793 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8232 -0.2952 0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4580 -0.3250 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6063 0.7767 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7836 0.6068 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3309 -0.6659 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4766 -1.7661 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9077 -1.5969 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6616 -0.9656 -0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5728 0.1232 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5151 0.8306 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2117 1.6342 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1295 1.4421 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9877 1.7845 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4077 1.4917 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8897 -2.7636 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5598 -2.4642 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4199 0.8237 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5855 -0.2817 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5021 0.6315 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 8 3 2 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 4 14 1 0 + 5 15 1 0 + 7 16 1 0 + 8 17 1 0 + 10 18 1 0 + 10 19 1 0 + 10 20 1 0 +M END diff --git a/structures_3d/OHBQPCCCRFSCAX-UHFFFAOYSA-N.xyz b/structures_3d/OHBQPCCCRFSCAX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e1a340f776030100a73beb3db9656b9c1e2d4295 --- /dev/null +++ b/structures_3d/OHBQPCCCRFSCAX-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 3.431520 0.979265 0.229376 +O 2.823167 -0.295226 0.065112 +C 1.457957 -0.325038 -0.000583 +C 0.606257 0.776715 0.078347 +C -0.783603 0.606838 -0.003469 +C -1.330936 -0.665914 -0.164755 +C -0.476580 -1.766099 -0.243395 +C 0.907655 -1.596909 -0.161910 +O -2.661552 -0.965603 -0.257753 +C -3.572829 0.123151 -0.182944 +H 4.515136 0.830648 0.263077 +H 3.211667 1.634205 -0.620216 +H 3.129494 1.442087 1.174716 +H 0.987714 1.784493 0.203677 +H -1.407664 1.491715 0.062670 +H -0.889732 -2.763614 -0.369078 +H 1.559843 -2.464211 -0.224880 +H -3.419914 0.823651 -1.010596 +H -4.585502 -0.281688 -0.272640 +H -3.502095 0.631535 0.784336 diff --git a/structures_3d/OHGACIQJQGTBFE-UHFFFAOYSA-L.pdb b/structures_3d/OHGACIQJQGTBFE-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6a8151c4c43797ece03ef2e6419469089d497191 --- /dev/null +++ b/structures_3d/OHGACIQJQGTBFE-UHFFFAOYSA-L.pdb @@ -0,0 +1,57 @@ +HETATM 1 C1 UNL 1 3.825 -0.439 -0.864 1.00 0.00 C +HETATM 2 N1 UNL 1 2.965 0.002 0.340 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 1.464 -0.337 0.088 1.00 0.00 C +HETATM 4 C3 UNL 1 0.904 0.356 -1.169 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.572 -0.000 -1.419 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.464 0.337 -0.210 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.904 -0.356 1.047 1.00 0.00 C +HETATM 8 C7 UNL 1 0.572 0.000 1.298 1.00 0.00 C +HETATM 9 N2 UNL 1 -2.965 -0.002 -0.461 1.00 0.00 N1+ +HETATM 10 C8 UNL 1 -3.499 0.788 -1.675 1.00 0.00 C +HETATM 11 C9 UNL 1 -3.825 0.439 0.742 1.00 0.00 C +HETATM 12 C10 UNL 1 -3.246 -1.486 -0.713 1.00 0.00 C +HETATM 13 C11 UNL 1 3.499 -0.788 1.554 1.00 0.00 C +HETATM 14 C12 UNL 1 3.246 1.486 0.592 1.00 0.00 C +HETATM 15 H1 UNL 1 4.881 -0.327 -0.598 1.00 0.00 H +HETATM 16 H2 UNL 1 3.596 0.206 -1.715 1.00 0.00 H +HETATM 17 H3 UNL 1 3.594 -1.485 -1.085 1.00 0.00 H +HETATM 18 H4 UNL 1 1.439 -1.423 -0.072 1.00 0.00 H +HETATM 19 H5 UNL 1 1.469 0.064 -2.060 1.00 0.00 H +HETATM 20 H6 UNL 1 0.982 1.445 -1.077 1.00 0.00 H +HETATM 21 H7 UNL 1 -0.896 0.549 -2.309 1.00 0.00 H +HETATM 22 H8 UNL 1 -0.629 -1.068 -1.658 1.00 0.00 H +HETATM 23 H9 UNL 1 -1.439 1.423 -0.050 1.00 0.00 H +HETATM 24 H10 UNL 1 -0.982 -1.445 0.956 1.00 0.00 H +HETATM 25 H11 UNL 1 -1.469 -0.064 1.939 1.00 0.00 H +HETATM 26 H12 UNL 1 0.896 -0.549 2.188 1.00 0.00 H +HETATM 27 H13 UNL 1 0.629 1.068 1.536 1.00 0.00 H +HETATM 28 H14 UNL 1 -3.258 1.844 -1.529 1.00 0.00 H +HETATM 29 H15 UNL 1 -4.583 0.645 -1.735 1.00 0.00 H +HETATM 30 H16 UNL 1 -3.033 0.397 -2.582 1.00 0.00 H +HETATM 31 H17 UNL 1 -3.596 -0.206 1.594 1.00 0.00 H +HETATM 32 H18 UNL 1 -3.594 1.484 0.963 1.00 0.00 H +HETATM 33 H19 UNL 1 -4.881 0.326 0.477 1.00 0.00 H +HETATM 34 H20 UNL 1 -2.937 -2.059 0.164 1.00 0.00 H +HETATM 35 H21 UNL 1 -4.321 -1.610 -0.876 1.00 0.00 H +HETATM 36 H22 UNL 1 -2.698 -1.804 -1.603 1.00 0.00 H +HETATM 37 H23 UNL 1 3.258 -1.844 1.408 1.00 0.00 H +HETATM 38 H24 UNL 1 4.583 -0.646 1.613 1.00 0.00 H +HETATM 39 H25 UNL 1 3.033 -0.397 2.461 1.00 0.00 H +HETATM 40 H26 UNL 1 4.321 1.609 0.755 1.00 0.00 H +HETATM 41 H27 UNL 1 2.699 1.804 1.481 1.00 0.00 H +HETATM 42 H28 UNL 1 2.937 2.059 -0.285 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 13 14 +CONECT 3 4 8 18 +CONECT 4 5 19 20 +CONECT 5 6 21 22 +CONECT 6 7 9 23 +CONECT 7 8 24 25 +CONECT 8 26 27 +CONECT 9 10 11 12 +CONECT 10 28 29 30 +CONECT 11 31 32 33 +CONECT 12 34 35 36 +CONECT 13 37 38 39 +CONECT 14 40 41 42 +END diff --git a/structures_3d/OHGACIQJQGTBFE-UHFFFAOYSA-L.sdf b/structures_3d/OHGACIQJQGTBFE-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8d683e00b111110870847a905d5e2f435cf147d9 --- /dev/null +++ b/structures_3d/OHGACIQJQGTBFE-UHFFFAOYSA-L.sdf @@ -0,0 +1,90 @@ + + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + 3.8254 -0.4390 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9653 0.0023 0.3398 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4645 -0.3369 0.0883 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9045 0.3561 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5716 -0.0001 -1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4645 0.3369 -0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9045 -0.3560 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5716 0.0002 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9653 -0.0023 -0.4612 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4993 0.7876 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8255 0.4388 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2458 -1.4859 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4992 -0.7876 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2459 1.4859 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8812 -0.3267 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5962 0.2058 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5939 -1.4846 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4388 -1.4231 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4687 0.0642 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9821 1.4452 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8955 0.5488 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6295 -1.0680 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4389 1.4232 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9822 -1.4451 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4687 -0.0639 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8955 -0.5487 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6295 1.0681 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2578 1.8440 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5828 0.6455 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0327 0.3966 -2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5962 -0.2059 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5940 1.4845 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8812 0.3265 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9370 -2.0589 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3211 -1.6096 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6985 -1.8041 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2576 -1.8440 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5828 -0.6456 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0327 -0.3965 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3213 1.6095 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6987 1.8041 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9371 2.0589 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 9 11 1 0 + 9 12 1 0 + 2 13 1 0 + 2 14 1 0 + 8 3 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 3 18 1 6 + 4 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 6 23 1 1 + 7 24 1 0 + 7 25 1 0 + 8 26 1 0 + 8 27 1 0 + 10 28 1 0 + 10 29 1 0 + 10 30 1 0 + 11 31 1 0 + 11 32 1 0 + 11 33 1 0 + 12 34 1 0 + 12 35 1 0 + 12 36 1 0 + 13 37 1 0 + 13 38 1 0 + 13 39 1 0 + 14 40 1 0 + 14 41 1 0 + 14 42 1 0 +M CHG 2 2 1 9 1 +M END diff --git a/structures_3d/OHGACIQJQGTBFE-UHFFFAOYSA-L.xyz b/structures_3d/OHGACIQJQGTBFE-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2c8e5c7e38440fa815d62090b13c223b6ee801d2 --- /dev/null +++ b/structures_3d/OHGACIQJQGTBFE-UHFFFAOYSA-L.xyz @@ -0,0 +1,44 @@ +42 + +C 3.825428 -0.438953 -0.863672 +N 2.965341 0.002268 0.339755 +C 1.464467 -0.336853 0.088315 +C 0.904459 0.356099 -1.168644 +C -0.571632 -0.000109 -1.419226 +C -1.464487 0.336923 -0.209693 +C -0.904462 -0.355966 1.047300 +C 0.571642 0.000227 1.297856 +N -2.965341 -0.002303 -0.461162 +C -3.499280 0.787572 -1.675106 +C -3.825477 0.438812 0.742260 +C -3.245750 -1.485937 -0.713044 +C 3.499234 -0.787602 1.553718 +C 3.245864 1.485890 0.591583 +H 4.881199 -0.326712 -0.598027 +H 3.596232 0.205758 -1.715284 +H 3.593875 -1.484594 -1.084522 +H 1.438753 -1.423146 -0.071878 +H 1.468676 0.064151 -2.059877 +H 0.982144 1.445219 -1.077449 +H -0.895528 0.548835 -2.308964 +H -0.629456 -1.067996 -1.657574 +H -1.438854 1.423217 -0.049505 +H -0.982168 -1.445092 0.956177 +H -1.468674 -0.063950 1.938520 +H 0.895535 -0.548707 2.187596 +H 0.629496 1.068117 1.536184 +H -3.257779 1.844004 -1.528857 +H -4.582824 0.645498 -1.734840 +H -3.032683 0.396628 -2.582232 +H -3.596237 -0.205891 1.593862 +H -3.594020 1.484465 0.963143 +H -4.881234 0.326478 0.476597 +H -2.936966 -2.058920 0.163726 +H -4.321131 -1.609598 -0.876059 +H -2.698485 -1.804094 -1.602794 +H 3.257615 -1.844015 1.407551 +H 4.582793 -0.645638 1.613416 +H 3.032714 -0.396550 2.460834 +H 4.321264 1.609482 0.754538 +H 2.698659 1.804106 1.481351 +H 2.937076 2.058878 -0.285182 diff --git a/structures_3d/OHSOSPMOTTUOLC-UHFFFAOYSA-N.pdb b/structures_3d/OHSOSPMOTTUOLC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b21e8c3f07ca90c4c7f3fc0dc81d1fb1c8141ff0 --- /dev/null +++ b/structures_3d/OHSOSPMOTTUOLC-UHFFFAOYSA-N.pdb @@ -0,0 +1,113 @@ +HETATM 1 N1 UNL 1 9.503 -0.270 0.907 1.00 0.00 N +HETATM 2 C1 UNL 1 8.634 -1.252 1.549 1.00 0.00 C +HETATM 3 C2 UNL 1 7.175 -1.151 1.093 1.00 0.00 C +HETATM 4 C3 UNL 1 6.977 -1.468 -0.391 1.00 0.00 C +HETATM 5 C4 UNL 1 5.512 -1.624 -0.825 1.00 0.00 C +HETATM 6 C5 UNL 1 4.688 -0.328 -0.833 1.00 0.00 C +HETATM 7 C6 UNL 1 3.409 -0.531 -1.681 1.00 0.00 C +HETATM 8 O1 UNL 1 3.315 -0.133 -2.841 1.00 0.00 O +HETATM 9 N2 UNL 1 2.399 -1.230 -1.044 1.00 0.00 N +HETATM 10 C7 UNL 1 1.041 -1.175 -1.572 1.00 0.00 C +HETATM 11 C8 UNL 1 0.343 0.040 -0.923 1.00 0.00 C +HETATM 12 O2 UNL 1 0.834 0.645 0.031 1.00 0.00 O +HETATM 13 N3 UNL 1 -0.886 0.354 -1.453 1.00 0.00 N +HETATM 14 C9 UNL 1 -1.695 1.472 -0.940 1.00 0.00 C +HETATM 15 C10 UNL 1 -3.186 1.067 -1.019 1.00 0.00 C +HETATM 16 O3 UNL 1 -4.116 1.848 -1.207 1.00 0.00 O +HETATM 17 N4 UNL 1 -3.404 -0.264 -0.720 1.00 0.00 N +HETATM 18 C11 UNL 1 -4.740 -0.813 -0.522 1.00 0.00 C +HETATM 19 C12 UNL 1 -4.607 -2.009 0.441 1.00 0.00 C +HETATM 20 O4 UNL 1 -3.511 -2.497 0.730 1.00 0.00 O +HETATM 21 N5 UNL 1 -5.798 -2.479 0.955 1.00 0.00 N +HETATM 22 C13 UNL 1 -5.822 -3.689 1.779 1.00 0.00 C +HETATM 23 C14 UNL 1 -5.908 -4.911 0.867 1.00 0.00 C +HETATM 24 O5 UNL 1 -6.253 -4.926 -0.304 1.00 0.00 O +HETATM 25 O6 UNL 1 -5.602 -6.063 1.499 1.00 0.00 O +HETATM 26 C15 UNL 1 -7.022 -3.662 2.718 1.00 0.00 C +HETATM 27 C16 UNL 1 -5.357 -1.234 -1.847 1.00 0.00 C +HETATM 28 C17 UNL 1 -1.397 2.775 -1.697 1.00 0.00 C +HETATM 29 C18 UNL 1 -1.643 4.003 -0.872 1.00 0.00 C +HETATM 30 C19 UNL 1 -2.764 4.808 -0.912 1.00 0.00 C +HETATM 31 N6 UNL 1 -2.605 5.813 0.002 1.00 0.00 N +HETATM 32 C20 UNL 1 -1.398 5.686 0.646 1.00 0.00 C +HETATM 33 C21 UNL 1 -0.768 4.561 0.116 1.00 0.00 C +HETATM 34 C22 UNL 1 0.503 4.207 0.613 1.00 0.00 C +HETATM 35 C23 UNL 1 1.094 4.985 1.614 1.00 0.00 C +HETATM 36 C24 UNL 1 0.437 6.102 2.124 1.00 0.00 C +HETATM 37 C25 UNL 1 -0.824 6.476 1.649 1.00 0.00 C +HETATM 38 C26 UNL 1 0.290 -2.457 -1.237 1.00 0.00 C +HETATM 39 N7 UNL 1 4.333 0.114 0.531 1.00 0.00 N +HETATM 40 H1 UNL 1 9.101 0.662 1.018 1.00 0.00 H +HETATM 41 H2 UNL 1 9.534 -0.442 -0.096 1.00 0.00 H +HETATM 42 H3 UNL 1 8.681 -1.097 2.632 1.00 0.00 H +HETATM 43 H4 UNL 1 9.022 -2.258 1.351 1.00 0.00 H +HETATM 44 H5 UNL 1 6.583 -1.853 1.694 1.00 0.00 H +HETATM 45 H6 UNL 1 6.809 -0.145 1.318 1.00 0.00 H +HETATM 46 H7 UNL 1 7.485 -2.413 -0.611 1.00 0.00 H +HETATM 47 H8 UNL 1 7.454 -0.702 -1.011 1.00 0.00 H +HETATM 48 H9 UNL 1 5.517 -2.034 -1.846 1.00 0.00 H +HETATM 49 H10 UNL 1 5.022 -2.389 -0.206 1.00 0.00 H +HETATM 50 H11 UNL 1 5.259 0.477 -1.308 1.00 0.00 H +HETATM 51 H12 UNL 1 2.451 -1.187 -0.033 1.00 0.00 H +HETATM 52 H13 UNL 1 1.070 -1.025 -2.657 1.00 0.00 H +HETATM 53 H14 UNL 1 -1.195 -0.095 -2.305 1.00 0.00 H +HETATM 54 H15 UNL 1 -1.463 1.589 0.127 1.00 0.00 H +HETATM 55 H16 UNL 1 -2.637 -0.787 -0.307 1.00 0.00 H +HETATM 56 H17 UNL 1 -5.361 -0.053 -0.036 1.00 0.00 H +HETATM 57 H18 UNL 1 -6.640 -2.280 0.425 1.00 0.00 H +HETATM 58 H19 UNL 1 -4.889 -3.741 2.351 1.00 0.00 H +HETATM 59 H20 UNL 1 -5.710 -6.753 0.809 1.00 0.00 H +HETATM 60 H21 UNL 1 -7.074 -2.715 3.262 1.00 0.00 H +HETATM 61 H22 UNL 1 -6.960 -4.474 3.449 1.00 0.00 H +HETATM 62 H23 UNL 1 -7.962 -3.785 2.169 1.00 0.00 H +HETATM 63 H24 UNL 1 -5.413 -0.392 -2.543 1.00 0.00 H +HETATM 64 H25 UNL 1 -4.761 -2.016 -2.325 1.00 0.00 H +HETATM 65 H26 UNL 1 -6.370 -1.625 -1.710 1.00 0.00 H +HETATM 66 H27 UNL 1 -1.989 2.827 -2.621 1.00 0.00 H +HETATM 67 H28 UNL 1 -0.347 2.791 -2.018 1.00 0.00 H +HETATM 68 H29 UNL 1 -3.667 4.740 -1.505 1.00 0.00 H +HETATM 69 H30 UNL 1 -3.282 6.541 0.185 1.00 0.00 H +HETATM 70 H31 UNL 1 1.024 3.335 0.228 1.00 0.00 H +HETATM 71 H32 UNL 1 2.073 4.708 1.996 1.00 0.00 H +HETATM 72 H33 UNL 1 0.909 6.692 2.906 1.00 0.00 H +HETATM 73 H34 UNL 1 -1.334 7.345 2.051 1.00 0.00 H +HETATM 74 H35 UNL 1 0.217 -2.605 -0.152 1.00 0.00 H +HETATM 75 H36 UNL 1 0.807 -3.328 -1.658 1.00 0.00 H +HETATM 76 H37 UNL 1 -0.730 -2.441 -1.636 1.00 0.00 H +HETATM 77 H38 UNL 1 3.576 0.803 0.482 1.00 0.00 H +HETATM 78 H39 UNL 1 4.010 -0.661 1.104 1.00 0.00 H +CONECT 1 2 40 41 +CONECT 2 3 42 43 +CONECT 3 4 44 45 +CONECT 4 5 46 47 +CONECT 5 6 48 49 +CONECT 6 7 39 50 +CONECT 7 8 8 9 +CONECT 9 10 51 +CONECT 10 11 38 52 +CONECT 11 12 12 13 +CONECT 13 14 53 +CONECT 14 15 28 54 +CONECT 15 16 16 17 +CONECT 17 18 55 +CONECT 18 19 27 56 +CONECT 19 20 20 21 +CONECT 21 22 57 +CONECT 22 23 26 58 +CONECT 23 24 24 25 +CONECT 25 59 +CONECT 26 60 61 62 +CONECT 27 63 64 65 +CONECT 28 29 66 67 +CONECT 29 30 30 33 +CONECT 30 31 68 +CONECT 31 32 69 +CONECT 32 33 37 37 +CONECT 33 34 34 +CONECT 34 35 70 +CONECT 35 36 36 71 +CONECT 36 37 72 +CONECT 37 73 +CONECT 38 74 75 76 +CONECT 39 77 78 +END diff --git a/structures_3d/OHSOSPMOTTUOLC-UHFFFAOYSA-N.sdf b/structures_3d/OHSOSPMOTTUOLC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fc671f92664401fa1f59ec78c570157f20d9ea9f --- /dev/null +++ b/structures_3d/OHSOSPMOTTUOLC-UHFFFAOYSA-N.sdf @@ -0,0 +1,162 @@ + + RDKit 3D + + 78 79 0 0 0 0 0 0 0 0999 V2000 + 9.5025 -0.2696 0.9066 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6341 -1.2521 1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1752 -1.1512 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9768 -1.4681 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5120 -1.6243 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6878 -0.3284 -0.8326 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4088 -0.5305 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3155 -0.1334 -2.8407 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3994 -1.2297 -1.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0410 -1.1746 -1.5720 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3434 0.0398 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8339 0.6453 0.0309 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.3541 -1.4527 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6945 1.4722 -0.9397 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.1863 1.0668 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1159 1.8476 -1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4045 -0.2643 -0.7202 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7398 -0.8132 -0.5218 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.6068 -2.0090 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5107 -2.4966 0.7296 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7981 -2.4786 0.9552 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8217 -3.6887 1.7791 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.9081 -4.9112 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2526 -4.9258 -0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6024 -6.0627 1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0218 -3.6618 2.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3574 -1.2339 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3972 2.7746 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6433 4.0027 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7636 4.8080 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6054 5.8129 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3984 5.6863 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7678 4.5606 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5027 4.2071 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0938 4.9852 1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4371 6.1021 2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8236 6.4755 1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2904 -2.4573 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3325 0.1139 0.5308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1012 0.6619 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5337 -0.4423 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6814 -1.0970 2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0223 -2.2577 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5832 -1.8533 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8089 -0.1450 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4854 -2.4132 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4536 -0.7024 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5168 -2.0344 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0224 -2.3887 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2591 0.4767 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4509 -1.1873 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0701 -1.0252 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1954 -0.0949 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4628 1.5890 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6366 -0.7867 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3614 -0.0535 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6397 -2.2801 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8893 -3.7413 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7095 -6.7530 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0739 -2.7149 3.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9603 -4.4736 3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9619 -3.7848 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4133 -0.3919 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7609 -2.0164 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3702 -1.6253 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9886 2.8265 -2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3472 2.7905 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6667 4.7400 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2824 6.5406 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0235 3.3354 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0730 4.7081 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9092 6.6918 2.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3344 7.3445 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2166 -2.6053 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8067 -3.3280 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7298 -2.4405 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5757 0.8027 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0101 -0.6610 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 22 26 1 0 + 18 27 1 0 + 14 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 10 38 1 0 + 6 39 1 0 + 33 29 1 0 + 37 32 2 0 + 1 40 1 0 + 1 41 1 0 + 2 42 1 0 + 2 43 1 0 + 3 44 1 0 + 3 45 1 0 + 4 46 1 0 + 4 47 1 0 + 5 48 1 0 + 5 49 1 0 + 6 50 1 6 + 9 51 1 0 + 10 52 1 6 + 13 53 1 0 + 14 54 1 1 + 17 55 1 0 + 18 56 1 1 + 21 57 1 0 + 22 58 1 1 + 25 59 1 0 + 26 60 1 0 + 26 61 1 0 + 26 62 1 0 + 27 63 1 0 + 27 64 1 0 + 27 65 1 0 + 28 66 1 0 + 28 67 1 0 + 30 68 1 0 + 31 69 1 0 + 34 70 1 0 + 35 71 1 0 + 36 72 1 0 + 37 73 1 0 + 38 74 1 0 + 38 75 1 0 + 38 76 1 0 + 39 77 1 0 + 39 78 1 0 +M END diff --git a/structures_3d/OHSOSPMOTTUOLC-UHFFFAOYSA-N.xyz b/structures_3d/OHSOSPMOTTUOLC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..83a2a3b90873d7c4d0c4854b3e0fc650f4179e5b --- /dev/null +++ b/structures_3d/OHSOSPMOTTUOLC-UHFFFAOYSA-N.xyz @@ -0,0 +1,80 @@ +78 + +N 9.502533 -0.269565 0.906578 +C 8.634051 -1.252148 1.548663 +C 7.175153 -1.151249 1.093463 +C 6.976753 -1.468097 -0.391112 +C 5.511977 -1.624256 -0.824859 +C 4.687778 -0.328358 -0.832590 +C 3.408800 -0.530507 -1.681361 +O 3.315486 -0.133365 -2.840712 +N 2.399362 -1.229672 -1.043710 +C 1.040955 -1.174570 -1.571953 +C 0.343416 0.039763 -0.923138 +O 0.833854 0.645334 0.030850 +N -0.886241 0.354095 -1.452726 +C -1.694541 1.472227 -0.939730 +C -3.186326 1.066819 -1.019003 +O -4.115907 1.847624 -1.206796 +N -3.404479 -0.264282 -0.720238 +C -4.739767 -0.813232 -0.521790 +C -4.606751 -2.008971 0.441255 +O -3.510683 -2.496583 0.729557 +N -5.798121 -2.478626 0.955195 +C -5.821687 -3.688710 1.779100 +C -5.908067 -4.911240 0.866635 +O -6.252640 -4.925844 -0.304333 +O -5.602422 -6.062701 1.499442 +C -7.021778 -3.661825 2.718191 +C -5.357415 -1.233894 -1.846971 +C -1.397219 2.774649 -1.696730 +C -1.643268 4.002707 -0.871729 +C -2.763644 4.808016 -0.912071 +N -2.605372 5.812890 0.002147 +C -1.398433 5.686302 0.646023 +C -0.767849 4.560611 0.115849 +C 0.502710 4.207072 0.612687 +C 1.093771 4.985159 1.614131 +C 0.437097 6.102129 2.124095 +C -0.823621 6.475528 1.649336 +C 0.290448 -2.457320 -1.237071 +N 4.332503 0.113910 0.530817 +H 9.101222 0.661902 1.018294 +H 9.533705 -0.442273 -0.096075 +H 8.681448 -1.097007 2.631993 +H 9.022305 -2.257741 1.351332 +H 6.583160 -1.853300 1.693704 +H 6.808904 -0.144995 1.318332 +H 7.485391 -2.413221 -0.611069 +H 7.453590 -0.702407 -1.010708 +H 5.516792 -2.034380 -1.846008 +H 5.022367 -2.388670 -0.206181 +H 5.259074 0.476739 -1.307877 +H 2.450940 -1.187320 -0.033030 +H 1.070091 -1.025227 -2.656815 +H -1.195424 -0.094945 -2.305151 +H -1.462830 1.588986 0.127391 +H -2.636571 -0.786699 -0.306727 +H -5.361434 -0.053458 -0.036114 +H -6.639667 -2.280127 0.424887 +H -4.889305 -3.741254 2.350722 +H -5.709538 -6.752982 0.809500 +H -7.073917 -2.714901 3.262250 +H -6.960338 -4.473646 3.449193 +H -7.961853 -3.784761 2.168925 +H -5.413295 -0.391887 -2.542615 +H -4.760882 -2.016358 -2.324700 +H -6.370196 -1.625339 -1.710228 +H -1.988593 2.826536 -2.621118 +H -0.347165 2.790513 -2.017933 +H -3.666653 4.740035 -1.505075 +H -3.282449 6.540626 0.184784 +H 1.023541 3.335378 0.227834 +H 2.073015 4.708146 1.995873 +H 0.909182 6.691776 2.905625 +H -1.334425 7.344524 2.051039 +H 0.216579 -2.605324 -0.151704 +H 0.806725 -3.328027 -1.658016 +H -0.729766 -2.440501 -1.635574 +H 3.575710 0.802717 0.482090 +H 4.010143 -0.660950 1.103562 diff --git a/structures_3d/OIGNJSKKLXVSLS-VWUMJDOOSA-N.pdb b/structures_3d/OIGNJSKKLXVSLS-VWUMJDOOSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..acab4b96f89d100f8d86945121162f097413e19b --- /dev/null +++ b/structures_3d/OIGNJSKKLXVSLS-VWUMJDOOSA-N.pdb @@ -0,0 +1,79 @@ +HETATM 1 C1 UNL 1 -2.020 1.382 -0.009 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.685 -0.081 -0.401 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.965 -0.095 -1.755 1.00 0.00 C +HETATM 4 C4 UNL 1 0.431 0.562 -1.695 1.00 0.00 C +HETATM 5 C5 UNL 1 1.351 -0.008 -0.568 1.00 0.00 C +HETATM 6 C6 UNL 1 0.583 -0.068 0.803 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.755 -0.791 0.608 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.651 -1.011 1.825 1.00 0.00 C +HETATM 9 C9 UNL 1 -3.055 -1.265 1.237 1.00 0.00 C +HETATM 10 C10 UNL 1 -2.949 -0.983 -0.278 1.00 0.00 C +HETATM 11 C11 UNL 1 -4.202 -0.421 -0.969 1.00 0.00 C +HETATM 12 O1 UNL 1 -4.350 -0.564 -2.191 1.00 0.00 O +HETATM 13 C12 UNL 1 -5.272 0.282 -0.146 1.00 0.00 C +HETATM 14 O2 UNL 1 -6.209 0.954 -0.976 1.00 0.00 O +HETATM 15 O3 UNL 1 -2.702 -2.254 -0.912 1.00 0.00 O +HETATM 16 C13 UNL 1 1.430 -0.753 1.886 1.00 0.00 C +HETATM 17 C14 UNL 1 2.775 -0.061 2.067 1.00 0.00 C +HETATM 18 C15 UNL 1 3.502 0.010 0.750 1.00 0.00 C +HETATM 19 C16 UNL 1 4.710 -0.570 0.626 1.00 0.00 C +HETATM 20 C17 UNL 1 5.440 -0.594 -0.657 1.00 0.00 C +HETATM 21 O4 UNL 1 6.536 -1.129 -0.757 1.00 0.00 O +HETATM 22 C18 UNL 1 4.790 0.050 -1.810 1.00 0.00 C +HETATM 23 C19 UNL 1 3.588 0.629 -1.687 1.00 0.00 C +HETATM 24 C20 UNL 1 2.761 0.702 -0.408 1.00 0.00 C +HETATM 25 C21 UNL 1 2.621 2.209 -0.090 1.00 0.00 C +HETATM 26 O5 UNL 1 1.012 0.379 -2.985 1.00 0.00 O +HETATM 27 H1 UNL 1 -1.135 2.021 0.054 1.00 0.00 H +HETATM 28 H2 UNL 1 -2.523 1.452 0.959 1.00 0.00 H +HETATM 29 H3 UNL 1 -2.679 1.840 -0.756 1.00 0.00 H +HETATM 30 H4 UNL 1 -0.842 -1.123 -2.121 1.00 0.00 H +HETATM 31 H5 UNL 1 -1.572 0.407 -2.521 1.00 0.00 H +HETATM 32 H6 UNL 1 0.310 1.640 -1.563 1.00 0.00 H +HETATM 33 H7 UNL 1 1.571 -1.049 -0.858 1.00 0.00 H +HETATM 34 H8 UNL 1 0.384 0.951 1.152 1.00 0.00 H +HETATM 35 H9 UNL 1 -0.509 -1.794 0.223 1.00 0.00 H +HETATM 36 H10 UNL 1 -1.317 -1.862 2.428 1.00 0.00 H +HETATM 37 H11 UNL 1 -1.665 -0.130 2.476 1.00 0.00 H +HETATM 38 H12 UNL 1 -3.358 -2.301 1.430 1.00 0.00 H +HETATM 39 H13 UNL 1 -3.768 -0.617 1.755 1.00 0.00 H +HETATM 40 H14 UNL 1 -5.809 -0.462 0.448 1.00 0.00 H +HETATM 41 H15 UNL 1 -4.821 1.028 0.510 1.00 0.00 H +HETATM 42 H16 UNL 1 -6.225 0.468 -1.826 1.00 0.00 H +HETATM 43 H17 UNL 1 -2.894 -2.132 -1.865 1.00 0.00 H +HETATM 44 H18 UNL 1 1.589 -1.808 1.626 1.00 0.00 H +HETATM 45 H19 UNL 1 0.901 -0.740 2.846 1.00 0.00 H +HETATM 46 H20 UNL 1 2.633 0.949 2.470 1.00 0.00 H +HETATM 47 H21 UNL 1 3.357 -0.609 2.818 1.00 0.00 H +HETATM 48 H22 UNL 1 5.211 -1.069 1.448 1.00 0.00 H +HETATM 49 H23 UNL 1 5.340 0.045 -2.742 1.00 0.00 H +HETATM 50 H24 UNL 1 3.189 1.128 -2.569 1.00 0.00 H +HETATM 51 H25 UNL 1 1.991 2.403 0.783 1.00 0.00 H +HETATM 52 H26 UNL 1 2.185 2.763 -0.930 1.00 0.00 H +HETATM 53 H27 UNL 1 3.599 2.662 0.117 1.00 0.00 H +HETATM 54 H28 UNL 1 1.140 -0.575 -3.127 1.00 0.00 H +CONECT 1 2 27 28 29 +CONECT 2 3 7 10 +CONECT 3 4 30 31 +CONECT 4 5 26 32 +CONECT 5 6 24 33 +CONECT 6 7 16 34 +CONECT 7 8 35 +CONECT 8 9 36 37 +CONECT 9 10 38 39 +CONECT 10 11 15 +CONECT 11 12 12 13 +CONECT 13 14 40 41 +CONECT 14 42 +CONECT 15 43 +CONECT 16 17 44 45 +CONECT 17 18 46 47 +CONECT 18 19 19 24 +CONECT 19 20 48 +CONECT 20 21 21 22 +CONECT 22 23 23 49 +CONECT 23 24 50 +CONECT 24 25 +CONECT 25 51 52 53 +CONECT 26 54 +END diff --git a/structures_3d/OIGNJSKKLXVSLS-VWUMJDOOSA-N.sdf b/structures_3d/OIGNJSKKLXVSLS-VWUMJDOOSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f64497d2058026ab8f402377ac892981a863ad96 --- /dev/null +++ b/structures_3d/OIGNJSKKLXVSLS-VWUMJDOOSA-N.sdf @@ -0,0 +1,116 @@ + + RDKit 3D + + 54 57 0 0 0 0 0 0 0 0999 V2000 + -2.0201 1.3821 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6852 -0.0807 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9652 -0.0950 -1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4308 0.5618 -1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3514 -0.0077 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5832 -0.0678 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7545 -0.7911 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6507 -1.0110 1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0552 -1.2649 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9492 -0.9831 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2025 -0.4213 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3497 -0.5639 -2.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2716 0.2816 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2087 0.9536 -0.9756 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7017 -2.2536 -0.9116 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4304 -0.7529 1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7750 -0.0606 2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5022 0.0096 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7101 -0.5699 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4398 -0.5936 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5364 -1.1287 -0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7896 0.0504 -1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5879 0.6292 -1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7606 0.7024 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6207 2.2089 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0120 0.3795 -2.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1354 2.0207 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5233 1.4519 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6787 1.8400 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8425 -1.1228 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5716 0.4069 -2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3099 1.6404 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5715 -1.0487 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3844 0.9511 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5092 -1.7941 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3172 -1.8615 2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6650 -0.1301 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3583 -2.3008 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7677 -0.6168 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8095 -0.4625 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8205 1.0279 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2249 0.4684 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8937 -2.1315 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5890 -1.8076 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9010 -0.7403 2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6328 0.9487 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3570 -0.6091 2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2110 -1.0689 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3405 0.0452 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1889 1.1279 -2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9910 2.4028 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1854 2.7632 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5991 2.6619 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1401 -0.5754 -3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 10 15 1 0 + 6 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 4 26 1 0 + 7 2 1 0 + 10 2 1 0 + 24 5 1 0 + 24 18 1 0 + 1 27 1 0 + 1 28 1 0 + 1 29 1 0 + 3 30 1 0 + 3 31 1 0 + 4 32 1 0 + 5 33 1 0 + 6 34 1 0 + 7 35 1 0 + 8 36 1 0 + 8 37 1 0 + 9 38 1 0 + 9 39 1 0 + 13 40 1 0 + 13 41 1 0 + 14 42 1 0 + 15 43 1 0 + 16 44 1 0 + 16 45 1 0 + 17 46 1 0 + 17 47 1 0 + 19 48 1 0 + 22 49 1 0 + 23 50 1 0 + 25 51 1 0 + 25 52 1 0 + 25 53 1 0 + 26 54 1 0 +M END diff --git a/structures_3d/OIGNJSKKLXVSLS-VWUMJDOOSA-N.xyz b/structures_3d/OIGNJSKKLXVSLS-VWUMJDOOSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..726b07c8ccfa7dafb0032ac4fbd3514f4ddcb149 --- /dev/null +++ b/structures_3d/OIGNJSKKLXVSLS-VWUMJDOOSA-N.xyz @@ -0,0 +1,56 @@ +54 + +C -2.020061 1.382057 -0.009417 +C -1.685210 -0.080727 -0.400889 +C -0.965210 -0.095038 -1.755466 +C 0.430838 0.561754 -1.695317 +C 1.351394 -0.007725 -0.567616 +C 0.583190 -0.067764 0.803276 +C -0.754501 -0.791065 0.608261 +C -1.650729 -1.010971 1.824573 +C -3.055222 -1.264881 1.237470 +C -2.949166 -0.983144 -0.277929 +C -4.202463 -0.421306 -0.968937 +O -4.349673 -0.563925 -2.191263 +C -5.271602 0.281587 -0.145609 +O -6.208721 0.953628 -0.975580 +O -2.701743 -2.253569 -0.911648 +C 1.430383 -0.752934 1.886482 +C 2.775012 -0.060632 2.067069 +C 3.502172 0.009598 0.749809 +C 4.710149 -0.569914 0.625731 +C 5.439845 -0.593650 -0.656684 +O 6.536357 -1.128720 -0.756925 +C 4.789555 0.050437 -1.809936 +C 3.587920 0.629190 -1.687352 +C 2.760551 0.702439 -0.408286 +C 2.620674 2.208937 -0.090236 +O 1.011979 0.379468 -2.985218 +H -1.135372 2.020693 0.053630 +H -2.523337 1.451931 0.959482 +H -2.678665 1.839982 -0.756148 +H -0.842455 -1.122822 -2.121304 +H -1.571559 0.406878 -2.520568 +H 0.309919 1.640402 -1.563238 +H 1.571468 -1.048656 -0.857554 +H 0.384353 0.951055 1.152134 +H -0.509157 -1.794146 0.223061 +H -1.317228 -1.861531 2.428166 +H -1.664965 -0.130134 2.476433 +H -3.358296 -2.300750 1.429882 +H -3.767657 -0.616833 1.755023 +H -5.809479 -0.462484 0.447620 +H -4.820526 1.027915 0.509749 +H -6.224872 0.468441 -1.825602 +H -2.893723 -2.131526 -1.864869 +H 1.589016 -1.807588 1.625652 +H 0.900986 -0.740283 2.846281 +H 2.632836 0.948717 2.469564 +H 3.356997 -0.609088 2.817881 +H 5.211004 -1.068857 1.447739 +H 5.340492 0.045199 -2.742429 +H 3.188904 1.127943 -2.568658 +H 1.990984 2.402759 0.782827 +H 2.185419 2.763222 -0.929745 +H 3.599067 2.661865 0.116841 +H 1.140130 -0.575437 -3.127062 diff --git a/structures_3d/OIPILFWXSMYKGL-UHFFFAOYSA-N.pdb b/structures_3d/OIPILFWXSMYKGL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9eaca0060883800712e4e08bbbbb3ecba85dd429 --- /dev/null +++ b/structures_3d/OIPILFWXSMYKGL-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 4.055 -0.514 0.308 1.00 0.00 C +HETATM 2 C2 UNL 1 2.562 -0.595 0.246 1.00 0.00 C +HETATM 3 O1 UNL 1 1.823 -0.799 1.200 1.00 0.00 O +HETATM 4 O2 UNL 1 2.116 -0.377 -1.025 1.00 0.00 O +HETATM 5 C3 UNL 1 0.696 -0.534 -1.191 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.075 0.673 -0.625 1.00 0.00 C +HETATM 7 N1 UNL 1 -1.458 0.334 -0.025 1.00 0.00 N1+ +HETATM 8 C5 UNL 1 -2.340 -0.399 -1.023 1.00 0.00 C +HETATM 9 C6 UNL 1 -2.141 1.649 0.357 1.00 0.00 C +HETATM 10 C7 UNL 1 -1.300 -0.500 1.249 1.00 0.00 C +HETATM 11 H1 UNL 1 4.495 -1.233 -0.388 1.00 0.00 H +HETATM 12 H2 UNL 1 4.389 -0.763 1.319 1.00 0.00 H +HETATM 13 H3 UNL 1 4.380 0.501 0.068 1.00 0.00 H +HETATM 14 H4 UNL 1 0.395 -1.494 -0.759 1.00 0.00 H +HETATM 15 H5 UNL 1 0.509 -0.610 -2.268 1.00 0.00 H +HETATM 16 H6 UNL 1 -0.251 1.394 -1.433 1.00 0.00 H +HETATM 17 H7 UNL 1 0.488 1.197 0.156 1.00 0.00 H +HETATM 18 H8 UNL 1 -2.407 0.204 -1.933 1.00 0.00 H +HETATM 19 H9 UNL 1 -3.331 -0.531 -0.577 1.00 0.00 H +HETATM 20 H10 UNL 1 -1.898 -1.375 -1.239 1.00 0.00 H +HETATM 21 H11 UNL 1 -1.506 2.173 1.078 1.00 0.00 H +HETATM 22 H12 UNL 1 -3.114 1.419 0.802 1.00 0.00 H +HETATM 23 H13 UNL 1 -2.269 2.248 -0.549 1.00 0.00 H +HETATM 24 H14 UNL 1 -0.652 0.044 1.941 1.00 0.00 H +HETATM 25 H15 UNL 1 -0.874 -1.472 0.991 1.00 0.00 H +HETATM 26 H16 UNL 1 -2.292 -0.639 1.689 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 3 4 +CONECT 4 5 +CONECT 5 6 14 15 +CONECT 6 7 16 17 +CONECT 7 8 9 10 +CONECT 8 18 19 20 +CONECT 9 21 22 23 +CONECT 10 24 25 26 +END diff --git a/structures_3d/OIPILFWXSMYKGL-UHFFFAOYSA-N.sdf b/structures_3d/OIPILFWXSMYKGL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9eaaee3b51baf893e2eb03fc2b313f45fbed9fc7 --- /dev/null +++ b/structures_3d/OIPILFWXSMYKGL-UHFFFAOYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 25 0 0 0 0 0 0 0 0999 V2000 + 4.0551 -0.5141 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5621 -0.5950 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8233 -0.7992 1.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1165 -0.3774 -1.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6962 -0.5343 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0750 0.6730 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4575 0.3341 -0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3404 -0.3992 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1413 1.6490 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2998 -0.5000 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4946 -1.2333 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3893 -0.7634 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3804 0.5012 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3951 -1.4940 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5090 -0.6102 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2513 1.3939 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4882 1.1972 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4066 0.2041 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3311 -0.5306 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8983 -1.3749 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5064 2.1729 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1144 1.4186 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2692 2.2482 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6518 0.0443 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8744 -1.4719 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2920 -0.6390 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 7 10 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 5 14 1 0 + 5 15 1 0 + 6 16 1 0 + 6 17 1 0 + 8 18 1 0 + 8 19 1 0 + 8 20 1 0 + 9 21 1 0 + 9 22 1 0 + 9 23 1 0 + 10 24 1 0 + 10 25 1 0 + 10 26 1 0 +M CHG 1 7 1 +M END diff --git a/structures_3d/OIPILFWXSMYKGL-UHFFFAOYSA-N.xyz b/structures_3d/OIPILFWXSMYKGL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9c957574bc3de6e73ae3bda0d4c2c68b5df256fa --- /dev/null +++ b/structures_3d/OIPILFWXSMYKGL-UHFFFAOYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C 4.055104 -0.514057 0.307504 +C 2.562110 -0.594977 0.245906 +O 1.823278 -0.799245 1.199902 +O 2.116473 -0.377401 -1.024582 +C 0.696164 -0.534304 -1.190549 +C -0.075026 0.672975 -0.624849 +N -1.457538 0.334057 -0.025348 +C -2.340365 -0.399180 -1.022800 +C -2.141348 1.648999 0.357368 +C -1.299772 -0.500042 1.248926 +H 4.494579 -1.233280 -0.388250 +H 4.389265 -0.763399 1.318597 +H 4.380448 0.501224 0.068351 +H 0.395124 -1.493970 -0.759153 +H 0.508972 -0.610199 -2.267500 +H -0.251347 1.393917 -1.432983 +H 0.488212 1.197160 0.155544 +H -2.406600 0.204057 -1.932818 +H -3.331130 -0.530580 -0.577398 +H -1.898326 -1.374895 -1.239440 +H -1.506443 2.172909 1.078074 +H -3.114391 1.418646 0.801556 +H -2.269189 2.248168 -0.549059 +H -0.651844 0.044283 1.941357 +H -0.874428 -1.471888 0.991130 +H -2.291981 -0.638980 1.689356 diff --git a/structures_3d/OISVCGZHLKNMSJ-UHFFFAOYSA-N.pdb b/structures_3d/OISVCGZHLKNMSJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..39dbf6e86bfb31b79f6b6c6027398e69b35f3a32 --- /dev/null +++ b/structures_3d/OISVCGZHLKNMSJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 2.437 -0.956 -0.298 1.00 0.00 C +HETATM 2 C2 UNL 1 1.161 -0.201 -0.075 1.00 0.00 C +HETATM 3 N1 UNL 1 0.002 -0.883 -0.233 1.00 0.00 N +HETATM 4 C3 UNL 1 -1.160 -0.216 -0.035 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.202 1.128 0.320 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.003 1.815 0.478 1.00 0.00 C +HETATM 7 C6 UNL 1 1.198 1.143 0.278 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.433 -0.987 -0.214 1.00 0.00 C +HETATM 9 H1 UNL 1 2.232 -1.996 -0.569 1.00 0.00 H +HETATM 10 H2 UNL 1 3.042 -0.953 0.613 1.00 0.00 H +HETATM 11 H3 UNL 1 3.009 -0.499 -1.112 1.00 0.00 H +HETATM 12 H4 UNL 1 -2.149 1.634 0.472 1.00 0.00 H +HETATM 13 H5 UNL 1 -0.005 2.865 0.755 1.00 0.00 H +HETATM 14 H6 UNL 1 2.143 1.662 0.397 1.00 0.00 H +HETATM 15 H7 UNL 1 -3.007 -0.992 0.719 1.00 0.00 H +HETATM 16 H8 UNL 1 -3.040 -0.538 -1.006 1.00 0.00 H +HETATM 17 H9 UNL 1 -2.225 -2.025 -0.491 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 7 7 +CONECT 3 4 4 +CONECT 4 5 8 +CONECT 5 6 6 12 +CONECT 6 7 13 +CONECT 7 14 +CONECT 8 15 16 17 +END diff --git a/structures_3d/OISVCGZHLKNMSJ-UHFFFAOYSA-N.sdf b/structures_3d/OISVCGZHLKNMSJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8e4e9737abe4381c7d587ea1f5ba37b61342c806 --- /dev/null +++ b/structures_3d/OISVCGZHLKNMSJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 2.4372 -0.9556 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1612 -0.2011 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0017 -0.8831 -0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1604 -0.2162 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2020 1.1279 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0034 1.8145 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1977 1.1434 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4335 -0.9872 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2325 -1.9965 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0424 -0.9531 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0094 -0.4985 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1494 1.6342 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0054 2.8647 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1432 1.6621 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0065 -0.9924 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0396 -0.5378 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2248 -2.0254 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 4 8 1 0 + 7 2 2 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 5 12 1 0 + 6 13 1 0 + 7 14 1 0 + 8 15 1 0 + 8 16 1 0 + 8 17 1 0 +M END diff --git a/structures_3d/OISVCGZHLKNMSJ-UHFFFAOYSA-N.xyz b/structures_3d/OISVCGZHLKNMSJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4b0eefaa2fd7a6ca9dc2328038087c726a17dde7 --- /dev/null +++ b/structures_3d/OISVCGZHLKNMSJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C 2.437162 -0.955550 -0.298442 +C 1.161208 -0.201094 -0.075215 +N 0.001675 -0.883070 -0.232726 +C -1.160416 -0.216161 -0.034750 +C -1.202009 1.127854 0.320202 +C -0.003440 1.814528 0.478205 +C 1.197703 1.143427 0.278376 +C -2.433478 -0.987161 -0.213544 +H 2.232472 -1.996483 -0.568821 +H 3.042380 -0.953116 0.613401 +H 3.009361 -0.498524 -1.111749 +H -2.149418 1.634195 0.471759 +H -0.005432 2.864664 0.754960 +H 2.143168 1.662053 0.396941 +H -3.006532 -0.992369 0.718837 +H -3.039555 -0.537782 -1.006313 +H -2.224847 -2.025411 -0.491122 diff --git a/structures_3d/OJNRZKGCHDYFSR-UHFFFAOYSA-N.pdb b/structures_3d/OJNRZKGCHDYFSR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5d86267fd4de282f31d85f534568400a220c0c09 --- /dev/null +++ b/structures_3d/OJNRZKGCHDYFSR-UHFFFAOYSA-N.pdb @@ -0,0 +1,30 @@ +HETATM 1 C1 UNL 1 1.779 -0.066 -0.138 1.00 0.00 C +HETATM 2 C2 UNL 1 0.956 -1.322 0.130 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.471 -1.312 -0.435 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.497 -0.703 0.516 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.442 0.816 0.507 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.374 1.337 -0.452 1.00 0.00 C +HETATM 7 C7 UNL 1 1.050 1.250 0.114 1.00 0.00 C +HETATM 8 N1 UNL 1 -0.477 0.635 -1.748 1.00 0.00 N +HETATM 9 N2 UNL 1 -0.523 -0.621 -1.740 1.00 0.00 N +HETATM 10 H1 UNL 1 2.118 -0.085 -1.182 1.00 0.00 H +HETATM 11 H2 UNL 1 2.694 -0.095 0.466 1.00 0.00 H +HETATM 12 H3 UNL 1 1.499 -2.166 -0.315 1.00 0.00 H +HETATM 13 H4 UNL 1 0.928 -1.521 1.209 1.00 0.00 H +HETATM 14 H5 UNL 1 -0.763 -2.356 -0.598 1.00 0.00 H +HETATM 15 H6 UNL 1 -2.502 -1.013 0.201 1.00 0.00 H +HETATM 16 H7 UNL 1 -1.368 -1.087 1.535 1.00 0.00 H +HETATM 17 H8 UNL 1 -2.422 1.195 0.188 1.00 0.00 H +HETATM 18 H9 UNL 1 -1.284 1.203 1.520 1.00 0.00 H +HETATM 19 H10 UNL 1 -0.589 2.398 -0.628 1.00 0.00 H +HETATM 20 H11 UNL 1 1.653 2.047 -0.341 1.00 0.00 H +HETATM 21 H12 UNL 1 1.037 1.464 1.190 1.00 0.00 H +CONECT 1 2 7 10 11 +CONECT 2 3 12 13 +CONECT 3 4 9 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 8 19 +CONECT 7 20 21 +CONECT 8 9 9 +END diff --git a/structures_3d/OJNRZKGCHDYFSR-UHFFFAOYSA-N.sdf b/structures_3d/OJNRZKGCHDYFSR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..467578862449d9b6bcfe27cc9de82276b3da9613 --- /dev/null +++ b/structures_3d/OJNRZKGCHDYFSR-UHFFFAOYSA-N.sdf @@ -0,0 +1,48 @@ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 1.7787 -0.0658 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9560 -1.3219 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4708 -1.3116 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4974 -0.7026 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4420 0.8163 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3741 1.3369 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0499 1.2502 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4772 0.6354 -1.7476 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5230 -0.6208 -1.7397 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1183 -0.0848 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6937 -0.0954 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4992 -2.1661 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9276 -1.5210 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7630 -2.3564 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5025 -1.0130 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3677 -1.0867 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4218 1.1952 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2841 1.2027 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5895 2.3981 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6530 2.0469 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0366 1.4644 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 7 1 1 0 + 9 3 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 +M END diff --git a/structures_3d/OJNRZKGCHDYFSR-UHFFFAOYSA-N.xyz b/structures_3d/OJNRZKGCHDYFSR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..36ef8b6523d1b7b09d7e626fc5f7ccbd88ec7ea7 --- /dev/null +++ b/structures_3d/OJNRZKGCHDYFSR-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C 1.778745 -0.065799 -0.137759 +C 0.956018 -1.321858 0.130270 +C -0.470824 -1.311598 -0.434928 +C -1.497432 -0.702595 0.516159 +C -1.441968 0.816313 0.506641 +C -0.374142 1.336876 -0.451556 +C 1.049921 1.250175 0.114095 +N -0.477201 0.635418 -1.747636 +N -0.523048 -0.620802 -1.739750 +H 2.118284 -0.084764 -1.182000 +H 2.693735 -0.095407 0.466291 +H 1.499246 -2.166086 -0.314573 +H 0.927575 -1.520967 1.208557 +H -0.763033 -2.356437 -0.598176 +H -2.502453 -1.013001 0.201401 +H -1.367688 -1.086728 1.534529 +H -2.421827 1.195223 0.187596 +H -1.284059 1.202673 1.520177 +H -0.589481 2.398109 -0.628026 +H 1.653047 2.046887 -0.341089 +H 1.036587 1.464366 1.189779 diff --git a/structures_3d/OJOSABWCUVCSTQ-UHFFFAOYSA-N.pdb b/structures_3d/OJOSABWCUVCSTQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..81bd9677b41efd566503b5ccc221c237d730643d --- /dev/null +++ b/structures_3d/OJOSABWCUVCSTQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,22 @@ +HETATM 1 C1 UNL 1 -0.845 1.290 -0.040 1.00 0.00 C +HETATM 2 C2 UNL 1 0.481 1.463 -0.091 1.00 0.00 C +HETATM 3 C3 UNL 1 1.445 0.535 -0.073 1.00 0.00 C +HETATM 4 C4 UNL 1 1.321 -0.796 -0.000 1.00 0.00 C +HETATM 5 C5 UNL 1 0.202 -1.528 0.072 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.069 -1.108 0.091 1.00 0.00 C1+ +HETATM 7 C7 UNL 1 -1.535 0.145 0.041 1.00 0.00 C +HETATM 8 H1 UNL 1 -1.444 2.202 -0.068 1.00 0.00 H +HETATM 9 H2 UNL 1 0.821 2.498 -0.155 1.00 0.00 H +HETATM 10 H3 UNL 1 2.468 0.913 -0.125 1.00 0.00 H +HETATM 11 H4 UNL 1 2.256 -1.360 -0.001 1.00 0.00 H +HETATM 12 H5 UNL 1 0.345 -2.608 0.124 1.00 0.00 H +HETATM 13 H6 UNL 1 -1.825 -1.893 0.155 1.00 0.00 H +HETATM 14 H7 UNL 1 -2.621 0.248 0.070 1.00 0.00 H +CONECT 1 2 7 7 8 +CONECT 2 3 3 9 +CONECT 3 4 10 +CONECT 4 5 5 11 +CONECT 5 6 12 +CONECT 6 7 13 +CONECT 7 14 +END diff --git a/structures_3d/OJOSABWCUVCSTQ-UHFFFAOYSA-N.sdf b/structures_3d/OJOSABWCUVCSTQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..89f430d27d62feebf1c8d15c4db48b15dcfba437 --- /dev/null +++ b/structures_3d/OJOSABWCUVCSTQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,34 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + -0.8454 1.2897 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4810 1.4629 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4452 0.5345 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3211 -0.7963 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2023 -1.5276 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0689 -1.1085 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5352 0.1453 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4436 2.2022 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8213 2.4980 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4677 0.9128 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2559 -1.3598 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3454 -2.6084 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8252 -1.8928 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6214 0.2481 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 1 2 0 + 1 8 1 0 + 2 9 1 0 + 3 10 1 0 + 4 11 1 0 + 5 12 1 0 + 6 13 1 0 + 7 14 1 0 +M CHG 1 6 1 +M END diff --git a/structures_3d/OJOSABWCUVCSTQ-UHFFFAOYSA-N.xyz b/structures_3d/OJOSABWCUVCSTQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5280043ff820b0e3f05769b9c07afb01cf7b747e --- /dev/null +++ b/structures_3d/OJOSABWCUVCSTQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C -0.845430 1.289660 -0.039932 +C 0.480952 1.462891 -0.090620 +C 1.445170 0.534534 -0.073070 +C 1.321146 -0.796340 -0.000496 +C 0.202272 -1.527554 0.072452 +C -1.068915 -1.108488 0.090842 +C -1.535186 0.145290 0.040827 +H -1.443631 2.202178 -0.068189 +H 0.821253 2.497983 -0.154742 +H 2.467719 0.912757 -0.124774 +H 2.255945 -1.359798 -0.000847 +H 0.345384 -2.608398 0.123717 +H -1.825248 -1.892810 0.155118 +H -2.621430 0.248094 0.069715 diff --git a/structures_3d/OKDGRDCXVWSXDC-UHFFFAOYSA-N.pdb b/structures_3d/OKDGRDCXVWSXDC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f95acc60d898968686855cedeaf5ac8669fde41e --- /dev/null +++ b/structures_3d/OKDGRDCXVWSXDC-UHFFFAOYSA-N.pdb @@ -0,0 +1,18 @@ +HETATM 1 C1 UNL 1 -0.515 1.102 0.061 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.344 -0.006 -0.089 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.759 -1.262 -0.159 1.00 0.00 C +HETATM 4 N1 UNL 1 0.572 -1.476 -0.089 1.00 0.00 N +HETATM 5 C4 UNL 1 1.345 -0.381 0.056 1.00 0.00 C +HETATM 6 C5 UNL 1 0.862 0.915 0.136 1.00 0.00 C +HETATM 7 CL1 UNL 1 3.028 -0.698 0.140 1.00 0.00 CL +HETATM 8 H1 UNL 1 -0.937 2.101 0.119 1.00 0.00 H +HETATM 9 H2 UNL 1 -2.421 0.105 -0.151 1.00 0.00 H +HETATM 10 H3 UNL 1 -1.366 -2.156 -0.275 1.00 0.00 H +HETATM 11 H4 UNL 1 1.535 1.757 0.252 1.00 0.00 H +CONECT 1 2 2 6 8 +CONECT 2 3 9 +CONECT 3 4 4 10 +CONECT 4 5 +CONECT 5 6 6 7 +CONECT 6 11 +END diff --git a/structures_3d/OKDGRDCXVWSXDC-UHFFFAOYSA-N.sdf b/structures_3d/OKDGRDCXVWSXDC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2ba914ce125a33cae8b3d9bcbc2a7b0eb2d72e73 --- /dev/null +++ b/structures_3d/OKDGRDCXVWSXDC-UHFFFAOYSA-N.sdf @@ -0,0 +1,27 @@ + + RDKit 3D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + -0.5146 1.1016 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3437 -0.0061 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7592 -1.2621 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5716 -1.4763 -0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3450 -0.3808 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8622 0.9148 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0284 -0.6980 0.1399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9374 2.1008 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4209 0.1054 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3661 -2.1558 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5346 1.7566 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 6 1 1 0 + 1 8 1 0 + 2 9 1 0 + 3 10 1 0 + 6 11 1 0 +M END diff --git a/structures_3d/OKDGRDCXVWSXDC-UHFFFAOYSA-N.xyz b/structures_3d/OKDGRDCXVWSXDC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..be01754ab0ff0410a7f059400a174cd358ba456a --- /dev/null +++ b/structures_3d/OKDGRDCXVWSXDC-UHFFFAOYSA-N.xyz @@ -0,0 +1,13 @@ +11 + +C -0.514593 1.101616 0.060711 +C -1.343664 -0.006141 -0.089205 +C -0.759177 -1.262103 -0.158579 +N 0.571642 -1.476341 -0.089152 +C 1.344960 -0.380789 0.056044 +C 0.862249 0.914816 0.135522 +Cl 3.028387 -0.697970 0.139920 +H -0.937387 2.100765 0.118678 +H -2.420930 0.105402 -0.150710 +H -1.366129 -2.155810 -0.275458 +H 1.534640 1.756556 0.252229 diff --git a/structures_3d/OKIZCWYLBDKLSU-UHFFFAOYSA-M.pdb b/structures_3d/OKIZCWYLBDKLSU-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6ecaa0364baf2c5a7165b19079b989218a8a5805 --- /dev/null +++ b/structures_3d/OKIZCWYLBDKLSU-UHFFFAOYSA-M.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 -1.036 -0.176 0.774 1.00 0.00 C +HETATM 2 N1 UNL 1 0.106 0.163 -0.173 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 1.211 0.873 0.597 1.00 0.00 C +HETATM 4 C3 UNL 1 0.656 -1.118 -0.783 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.406 1.073 -1.280 1.00 0.00 C +HETATM 6 CL1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 CL1- +HETATM 7 H1 UNL 1 -0.650 -0.829 1.562 1.00 0.00 H +HETATM 8 H2 UNL 1 -1.418 0.755 1.203 1.00 0.00 H +HETATM 9 H3 UNL 1 -1.819 -0.685 0.205 1.00 0.00 H +HETATM 10 H4 UNL 1 1.566 0.205 1.387 1.00 0.00 H +HETATM 11 H5 UNL 1 2.022 1.108 -0.099 1.00 0.00 H +HETATM 12 H6 UNL 1 0.798 1.790 1.028 1.00 0.00 H +HETATM 13 H7 UNL 1 -0.150 -1.615 -1.332 1.00 0.00 H +HETATM 14 H8 UNL 1 1.475 -0.856 -1.460 1.00 0.00 H +HETATM 15 H9 UNL 1 1.019 -1.759 0.026 1.00 0.00 H +HETATM 16 H10 UNL 1 0.427 1.305 -1.951 1.00 0.00 H +HETATM 17 H11 UNL 1 -0.797 1.987 -0.824 1.00 0.00 H +HETATM 18 H12 UNL 1 -1.198 0.547 -1.822 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 4 5 +CONECT 3 10 11 12 +CONECT 4 13 14 15 +CONECT 5 16 17 18 +END diff --git a/structures_3d/OKIZCWYLBDKLSU-UHFFFAOYSA-M.sdf b/structures_3d/OKIZCWYLBDKLSU-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2b723ff47c577dafbab2855131943269d320808a --- /dev/null +++ b/structures_3d/OKIZCWYLBDKLSU-UHFFFAOYSA-M.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 18 16 0 0 0 0 0 0 0 0999 V2000 + -1.0356 -0.1759 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1063 0.1629 -0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2106 0.8730 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6563 -1.1184 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4061 1.0727 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6497 -0.8293 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4181 0.7553 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8189 -0.6849 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5663 0.2054 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0216 1.1084 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7980 1.7900 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1497 -1.6148 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4747 -0.8563 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0195 -1.7592 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4265 1.3054 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7970 1.9871 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1979 0.5469 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 3 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 5 18 1 0 +M CHG 2 2 1 6 -1 +M END diff --git a/structures_3d/OKIZCWYLBDKLSU-UHFFFAOYSA-M.xyz b/structures_3d/OKIZCWYLBDKLSU-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cd7222e86a7e8e685788392f4667d6120cd7dc05 --- /dev/null +++ b/structures_3d/OKIZCWYLBDKLSU-UHFFFAOYSA-M.xyz @@ -0,0 +1,20 @@ +18 + +C -1.035612 -0.175854 0.774444 +N 0.106278 0.162851 -0.173034 +C 1.210570 0.872971 0.596783 +C 0.656296 -1.118415 -0.783105 +C -0.406140 1.072704 -1.280258 +Cl -4.990559 0.713629 -2.431906 +H -0.649711 -0.829310 1.562462 +H -1.418053 0.755293 1.202929 +H -1.818904 -0.684859 0.205001 +H 1.566330 0.205442 1.387186 +H 2.021555 1.108393 -0.098759 +H 0.797980 1.790042 1.027653 +H -0.149702 -1.614774 -1.331645 +H 1.474722 -0.856270 -1.460126 +H 1.019493 -1.759218 0.025819 +H 0.426539 1.305431 -1.950615 +H -0.797019 1.987101 -0.824200 +H -1.197888 0.546945 -1.822115 diff --git a/structures_3d/OKJHWNYJYJYEEI-UHFFFAOYSA-N.pdb b/structures_3d/OKJHWNYJYJYEEI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c50fafec117e2c843522d7c7bfd0a7db13aece8b --- /dev/null +++ b/structures_3d/OKJHWNYJYJYEEI-UHFFFAOYSA-N.pdb @@ -0,0 +1,198 @@ +HETATM 1 O1 UNL 1 8.191 -3.281 3.974 1.00 0.00 O1- +HETATM 2 C1 UNL 1 8.060 -2.039 4.180 1.00 0.00 C +HETATM 3 O2 UNL 1 8.705 -1.328 5.017 1.00 0.00 O +HETATM 4 C2 UNL 1 6.945 -1.293 3.403 1.00 0.00 C +HETATM 5 O3 UNL 1 6.881 -1.682 2.009 1.00 0.00 O +HETATM 6 C3 UNL 1 5.638 -2.111 1.607 1.00 0.00 C +HETATM 7 C4 UNL 1 5.039 -3.215 2.237 1.00 0.00 C +HETATM 8 C5 UNL 1 3.847 -3.778 1.750 1.00 0.00 C +HETATM 9 O4 UNL 1 3.300 -4.943 2.258 1.00 0.00 O +HETATM 10 C6 UNL 1 4.232 -5.844 2.900 1.00 0.00 C +HETATM 11 C7 UNL 1 3.654 -7.276 3.000 1.00 0.00 C +HETATM 12 O5 UNL 1 3.795 -8.013 1.976 1.00 0.00 O +HETATM 13 O6 UNL 1 3.183 -7.611 4.133 1.00 0.00 O1- +HETATM 14 C8 UNL 1 3.177 -3.162 0.669 1.00 0.00 C +HETATM 15 C9 UNL 1 1.966 -3.742 0.040 1.00 0.00 C +HETATM 16 C10 UNL 1 2.084 -4.948 -0.662 1.00 0.00 C +HETATM 17 C11 UNL 1 1.011 -5.468 -1.383 1.00 0.00 C +HETATM 18 C12 UNL 1 -0.221 -4.802 -1.413 1.00 0.00 C +HETATM 19 C13 UNL 1 -0.412 -3.622 -0.668 1.00 0.00 C +HETATM 20 C14 UNL 1 0.705 -3.102 0.046 1.00 0.00 C +HETATM 21 C15 UNL 1 -1.706 -3.014 -0.688 1.00 0.00 C +HETATM 22 C16 UNL 1 -2.785 -3.504 -1.470 1.00 0.00 C +HETATM 23 C17 UNL 1 -4.139 -2.831 -1.554 1.00 0.00 C +HETATM 24 C18 UNL 1 -4.263 -1.431 -1.319 1.00 0.00 C +HETATM 25 C19 UNL 1 -5.458 -0.701 -1.551 1.00 0.00 C +HETATM 26 C20 UNL 1 -5.517 0.807 -1.365 1.00 0.00 C +HETATM 27 C21 UNL 1 -4.961 1.439 -0.094 1.00 0.00 C +HETATM 28 C22 UNL 1 -3.672 2.016 -0.110 1.00 0.00 C +HETATM 29 C23 UNL 1 -3.192 2.844 0.937 1.00 0.00 C +HETATM 30 C24 UNL 1 -1.910 3.558 0.736 1.00 0.00 C +HETATM 31 C25 UNL 1 -0.651 2.919 0.801 1.00 0.00 C +HETATM 32 C26 UNL 1 0.557 3.593 0.470 1.00 0.00 C +HETATM 33 C27 UNL 1 1.850 2.987 0.520 1.00 0.00 C +HETATM 34 C28 UNL 1 3.036 3.647 0.103 1.00 0.00 C +HETATM 35 C29 UNL 1 4.402 2.992 0.086 1.00 0.00 C +HETATM 36 C30 UNL 1 4.513 1.573 -0.042 1.00 0.00 C +HETATM 37 C31 UNL 1 5.744 0.900 -0.228 1.00 0.00 C +HETATM 38 C32 UNL 1 5.823 -0.599 -0.454 1.00 0.00 C +HETATM 39 C33 UNL 1 5.059 -1.556 0.454 1.00 0.00 C +HETATM 40 C34 UNL 1 3.801 -2.053 0.042 1.00 0.00 C +HETATM 41 C35 UNL 1 6.891 1.693 -0.360 1.00 0.00 C +HETATM 42 O7 UNL 1 8.106 1.161 -0.746 1.00 0.00 O +HETATM 43 C36 UNL 1 8.282 1.341 -2.176 1.00 0.00 C +HETATM 44 C37 UNL 1 9.760 1.183 -2.603 1.00 0.00 C +HETATM 45 O8 UNL 1 10.000 0.232 -3.414 1.00 0.00 O +HETATM 46 O9 UNL 1 10.572 2.071 -2.201 1.00 0.00 O1- +HETATM 47 C38 UNL 1 6.846 3.066 -0.114 1.00 0.00 C +HETATM 48 C39 UNL 1 5.627 3.726 0.107 1.00 0.00 C +HETATM 49 O10 UNL 1 5.585 5.086 0.360 1.00 0.00 O +HETATM 50 C40 UNL 1 6.730 5.870 -0.044 1.00 0.00 C +HETATM 51 C41 UNL 1 6.400 7.381 -0.062 1.00 0.00 C +HETATM 52 O11 UNL 1 7.008 8.091 0.800 1.00 0.00 O +HETATM 53 O12 UNL 1 5.636 7.783 -0.992 1.00 0.00 O1- +HETATM 54 C42 UNL 1 2.857 4.958 -0.375 1.00 0.00 C +HETATM 55 C43 UNL 1 1.615 5.601 -0.369 1.00 0.00 C +HETATM 56 C44 UNL 1 0.465 4.935 0.050 1.00 0.00 C +HETATM 57 C45 UNL 1 -0.773 5.590 0.039 1.00 0.00 C +HETATM 58 C46 UNL 1 -1.941 4.912 0.383 1.00 0.00 C +HETATM 59 C47 UNL 1 -4.035 3.075 2.047 1.00 0.00 C +HETATM 60 O13 UNL 1 -3.605 3.983 2.997 1.00 0.00 O +HETATM 61 C48 UNL 1 -4.650 4.616 3.772 1.00 0.00 C +HETATM 62 C49 UNL 1 -4.154 5.931 4.420 1.00 0.00 C +HETATM 63 O14 UNL 1 -4.187 6.967 3.685 1.00 0.00 O +HETATM 64 O15 UNL 1 -3.863 5.871 5.656 1.00 0.00 O1- +HETATM 65 C50 UNL 1 -5.267 2.406 2.126 1.00 0.00 C +HETATM 66 C51 UNL 1 -5.744 1.634 1.054 1.00 0.00 C +HETATM 67 O16 UNL 1 -6.992 1.065 1.151 1.00 0.00 O +HETATM 68 C52 UNL 1 -8.053 2.054 1.122 1.00 0.00 C +HETATM 69 C53 UNL 1 -9.033 1.938 2.315 1.00 0.00 C +HETATM 70 O17 UNL 1 -10.202 2.395 2.089 1.00 0.00 O +HETATM 71 O18 UNL 1 -8.601 1.462 3.405 1.00 0.00 O1- +HETATM 72 C54 UNL 1 -6.548 -1.384 -2.114 1.00 0.00 C +HETATM 73 C55 UNL 1 -6.503 -2.779 -2.210 1.00 0.00 C +HETATM 74 C56 UNL 1 -5.329 -3.509 -1.946 1.00 0.00 C +HETATM 75 O19 UNL 1 -5.311 -4.891 -2.047 1.00 0.00 O +HETATM 76 C57 UNL 1 -6.349 -5.510 -2.839 1.00 0.00 C +HETATM 77 C58 UNL 1 -6.008 -6.979 -3.181 1.00 0.00 C +HETATM 78 O20 UNL 1 -6.763 -7.856 -2.657 1.00 0.00 O +HETATM 79 O21 UNL 1 -5.084 -7.161 -4.031 1.00 0.00 O1- +HETATM 80 O22 UNL 1 -7.622 -0.642 -2.571 1.00 0.00 O +HETATM 81 C59 UNL 1 -8.398 -1.262 -3.626 1.00 0.00 C +HETATM 82 C60 UNL 1 -9.235 -0.238 -4.429 1.00 0.00 C +HETATM 83 O23 UNL 1 -8.597 0.641 -5.083 1.00 0.00 O +HETATM 84 O24 UNL 1 -10.489 -0.457 -4.451 1.00 0.00 O1- +HETATM 85 C61 UNL 1 -2.497 -4.641 -2.245 1.00 0.00 C +HETATM 86 C62 UNL 1 -1.263 -5.297 -2.194 1.00 0.00 C +HETATM 87 H1 UNL 1 5.994 -1.426 3.934 1.00 0.00 H +HETATM 88 H2 UNL 1 7.169 -0.219 3.411 1.00 0.00 H +HETATM 89 H3 UNL 1 5.566 -3.668 3.073 1.00 0.00 H +HETATM 90 H4 UNL 1 4.447 -5.477 3.910 1.00 0.00 H +HETATM 91 H5 UNL 1 5.166 -5.911 2.326 1.00 0.00 H +HETATM 92 H6 UNL 1 3.030 -5.488 -0.653 1.00 0.00 H +HETATM 93 H7 UNL 1 1.150 -6.401 -1.922 1.00 0.00 H +HETATM 94 H8 UNL 1 0.592 -2.177 0.608 1.00 0.00 H +HETATM 95 H9 UNL 1 -1.854 -2.133 -0.066 1.00 0.00 H +HETATM 96 H10 UNL 1 -3.392 -0.866 -0.997 1.00 0.00 H +HETATM 97 H11 UNL 1 -6.551 1.162 -1.457 1.00 0.00 H +HETATM 98 H12 UNL 1 -5.004 1.252 -2.229 1.00 0.00 H +HETATM 99 H13 UNL 1 -3.055 1.895 -1.000 1.00 0.00 H +HETATM 100 H14 UNL 1 -0.612 1.872 1.098 1.00 0.00 H +HETATM 101 H15 UNL 1 1.910 1.969 0.899 1.00 0.00 H +HETATM 102 H16 UNL 1 3.610 0.967 -0.052 1.00 0.00 H +HETATM 103 H17 UNL 1 5.502 -0.778 -1.490 1.00 0.00 H +HETATM 104 H18 UNL 1 6.871 -0.925 -0.442 1.00 0.00 H +HETATM 105 H19 UNL 1 3.341 -1.638 -0.854 1.00 0.00 H +HETATM 106 H20 UNL 1 7.669 0.596 -2.697 1.00 0.00 H +HETATM 107 H21 UNL 1 7.962 2.341 -2.497 1.00 0.00 H +HETATM 108 H22 UNL 1 7.790 3.600 -0.134 1.00 0.00 H +HETATM 109 H23 UNL 1 7.552 5.694 0.658 1.00 0.00 H +HETATM 110 H24 UNL 1 7.041 5.599 -1.061 1.00 0.00 H +HETATM 111 H25 UNL 1 3.691 5.531 -0.775 1.00 0.00 H +HETATM 112 H26 UNL 1 1.571 6.631 -0.715 1.00 0.00 H +HETATM 113 H27 UNL 1 -0.843 6.636 -0.244 1.00 0.00 H +HETATM 114 H28 UNL 1 -2.891 5.443 0.366 1.00 0.00 H +HETATM 115 H29 UNL 1 -5.506 4.874 3.135 1.00 0.00 H +HETATM 116 H30 UNL 1 -4.974 3.929 4.562 1.00 0.00 H +HETATM 117 H31 UNL 1 -5.904 2.501 3.001 1.00 0.00 H +HETATM 118 H32 UNL 1 -8.613 1.878 0.196 1.00 0.00 H +HETATM 119 H33 UNL 1 -7.674 3.084 1.085 1.00 0.00 H +HETATM 120 H34 UNL 1 -7.403 -3.301 -2.508 1.00 0.00 H +HETATM 121 H35 UNL 1 -7.289 -5.491 -2.276 1.00 0.00 H +HETATM 122 H36 UNL 1 -6.471 -4.981 -3.793 1.00 0.00 H +HETATM 123 H37 UNL 1 -7.741 -1.759 -4.351 1.00 0.00 H +HETATM 124 H38 UNL 1 -9.077 -1.996 -3.178 1.00 0.00 H +HETATM 125 H39 UNL 1 -3.236 -5.061 -2.925 1.00 0.00 H +HETATM 126 H40 UNL 1 -1.137 -6.196 -2.792 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 87 88 +CONECT 5 6 +CONECT 6 7 39 39 +CONECT 7 8 8 89 +CONECT 8 9 14 +CONECT 9 10 +CONECT 10 11 90 91 +CONECT 11 12 12 13 +CONECT 14 15 40 40 +CONECT 15 16 16 20 +CONECT 16 17 92 +CONECT 17 18 18 93 +CONECT 18 19 86 +CONECT 19 20 20 21 +CONECT 20 94 +CONECT 21 22 22 95 +CONECT 22 23 85 +CONECT 23 24 24 74 +CONECT 24 25 96 +CONECT 25 26 72 72 +CONECT 26 27 97 98 +CONECT 27 28 66 66 +CONECT 28 29 29 99 +CONECT 29 30 59 +CONECT 30 31 31 58 +CONECT 31 32 100 +CONECT 32 33 33 56 +CONECT 33 34 101 +CONECT 34 35 54 54 +CONECT 35 36 36 48 +CONECT 36 37 102 +CONECT 37 38 41 41 +CONECT 38 39 103 104 +CONECT 39 40 +CONECT 40 105 +CONECT 41 42 47 +CONECT 42 43 +CONECT 43 44 106 107 +CONECT 44 45 45 46 +CONECT 47 48 48 108 +CONECT 48 49 +CONECT 49 50 +CONECT 50 51 109 110 +CONECT 51 52 52 53 +CONECT 54 55 111 +CONECT 55 56 56 112 +CONECT 56 57 +CONECT 57 58 58 113 +CONECT 58 114 +CONECT 59 60 65 65 +CONECT 60 61 +CONECT 61 62 115 116 +CONECT 62 63 63 64 +CONECT 65 66 117 +CONECT 66 67 +CONECT 67 68 +CONECT 68 69 118 119 +CONECT 69 70 70 71 +CONECT 72 73 80 +CONECT 73 74 74 120 +CONECT 74 75 +CONECT 75 76 +CONECT 76 77 121 122 +CONECT 77 78 78 79 +CONECT 80 81 +CONECT 81 82 123 124 +CONECT 82 83 83 84 +CONECT 85 86 86 125 +CONECT 86 126 +END diff --git a/structures_3d/OKJHWNYJYJYEEI-UHFFFAOYSA-N.sdf b/structures_3d/OKJHWNYJYJYEEI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8f5acde1c4116a3eedfe37aabc6111cda0a17fb3 --- /dev/null +++ b/structures_3d/OKJHWNYJYJYEEI-UHFFFAOYSA-N.sdf @@ -0,0 +1,266 @@ + + RDKit 3D + +126134 0 0 0 0 0 0 0 0999 V2000 + 8.1911 -3.2811 3.9737 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0597 -2.0386 4.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7051 -1.3279 5.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9452 -1.2926 3.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8808 -1.6823 2.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6379 -2.1113 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0393 -3.2150 2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8473 -3.7782 1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3003 -4.9425 2.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2325 -5.8439 2.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6536 -7.2757 3.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7953 -8.0132 1.9755 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1835 -7.6108 4.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1770 -3.1621 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9658 -3.7417 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0838 -4.9479 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0106 -5.4680 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2205 -4.8020 -1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4115 -3.6217 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7053 -3.1022 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7058 -3.0139 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7849 -3.5035 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1385 -2.8312 -1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2633 -1.4307 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4578 -0.7009 -1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5169 0.8065 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9613 1.4390 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6719 2.0157 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1915 2.8438 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9097 3.5578 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6514 2.9185 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5567 3.5928 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8503 2.9874 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0363 3.6474 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4015 2.9916 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5131 1.5725 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7445 0.8997 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8225 -0.5986 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0591 -1.5564 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8013 -2.0533 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8914 1.6927 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1057 1.1608 -0.7458 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2820 1.3409 -2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7605 1.1826 -2.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0003 0.2320 -3.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5719 2.0707 -2.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8458 3.0663 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6266 3.7262 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5850 5.0862 0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7297 5.8697 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4004 7.3815 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0077 8.0912 0.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6363 7.7830 -0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8568 4.9578 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6153 5.6012 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4650 4.9346 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7728 5.5900 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9407 4.9123 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0348 3.0754 2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6047 3.9828 2.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6496 4.6162 3.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1544 5.9312 4.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1870 6.9672 3.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8626 5.8705 5.6556 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2665 2.4059 2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7437 1.6335 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9918 1.0648 1.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0527 2.0544 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0335 1.9378 2.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2024 2.3948 2.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6015 1.4618 3.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5483 -1.3843 -2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5030 -2.7790 -2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3290 -3.5086 -1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3106 -4.8908 -2.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3487 -5.5096 -2.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0075 -6.9785 -3.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7629 -7.8565 -2.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0836 -7.1614 -4.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6221 -0.6423 -2.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3981 -1.2617 -3.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2349 -0.2380 -4.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5970 0.6410 -5.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4888 -0.4565 -4.4514 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4967 -4.6415 -2.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2634 -5.2974 -2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9943 -1.4262 3.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1690 -0.2194 3.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5661 -3.6680 3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4470 -5.4767 3.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1659 -5.9107 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0296 -5.4879 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1505 -6.4008 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5920 -2.1767 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8543 -2.1331 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3921 -0.8656 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5509 1.1617 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0041 1.2520 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0547 1.8948 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6123 1.8721 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9102 1.9690 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6101 0.9669 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5024 -0.7782 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8706 -0.9249 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3409 -1.6378 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6688 0.5957 -2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9621 2.3411 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7901 3.6001 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5525 5.6939 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0409 5.5991 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6913 5.5308 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5710 6.6307 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8428 6.6365 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8912 5.4431 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5059 4.8740 3.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9738 3.9288 4.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9041 2.5014 3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6126 1.8776 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6745 3.0843 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4029 -3.3005 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2894 -5.4906 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4708 -4.9806 -3.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7406 -1.7587 -4.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0769 -1.9963 -3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2356 -5.0612 -2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1366 -6.1962 -2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 8 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 37 41 2 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 2 0 + 44 46 1 0 + 41 47 1 0 + 47 48 2 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 2 0 + 51 53 1 0 + 34 54 2 0 + 54 55 1 0 + 55 56 2 0 + 56 57 1 0 + 57 58 2 0 + 29 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 2 0 + 62 64 1 0 + 59 65 2 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 2 0 + 69 71 1 0 + 25 72 2 0 + 72 73 1 0 + 73 74 2 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 77 78 2 0 + 77 79 1 0 + 72 80 1 0 + 80 81 1 0 + 81 82 1 0 + 82 83 2 0 + 82 84 1 0 + 22 85 1 0 + 85 86 2 0 + 39 6 2 0 + 40 14 2 0 + 20 15 1 0 + 74 23 1 0 + 86 18 1 0 + 66 27 2 0 + 58 30 1 0 + 56 32 1 0 + 48 35 1 0 + 4 87 1 0 + 4 88 1 0 + 7 89 1 0 + 10 90 1 0 + 10 91 1 0 + 16 92 1 0 + 17 93 1 0 + 20 94 1 0 + 21 95 1 0 + 24 96 1 0 + 26 97 1 0 + 26 98 1 0 + 28 99 1 0 + 31100 1 0 + 33101 1 0 + 36102 1 0 + 38103 1 0 + 38104 1 0 + 40105 1 0 + 43106 1 0 + 43107 1 0 + 47108 1 0 + 50109 1 0 + 50110 1 0 + 54111 1 0 + 55112 1 0 + 57113 1 0 + 58114 1 0 + 61115 1 0 + 61116 1 0 + 65117 1 0 + 68118 1 0 + 68119 1 0 + 73120 1 0 + 76121 1 0 + 76122 1 0 + 81123 1 0 + 81124 1 0 + 85125 1 0 + 86126 1 0 +M CHG 8 1 -1 13 -1 46 -1 53 -1 64 -1 71 -1 79 -1 84 -1 +M END diff --git a/structures_3d/OKJHWNYJYJYEEI-UHFFFAOYSA-N.xyz b/structures_3d/OKJHWNYJYJYEEI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0a1c9672378e57031e593044162c5b6eb3faf8d2 --- /dev/null +++ b/structures_3d/OKJHWNYJYJYEEI-UHFFFAOYSA-N.xyz @@ -0,0 +1,128 @@ +126 + +O 8.191092 -3.281058 3.973706 +C 8.059711 -2.038557 4.179625 +O 8.705123 -1.327880 5.016807 +C 6.945229 -1.292642 3.403447 +O 6.880776 -1.682282 2.009463 +C 5.637931 -2.111259 1.606611 +C 5.039278 -3.214953 2.237197 +C 3.847336 -3.778211 1.750226 +O 3.300328 -4.942520 2.258442 +C 4.232487 -5.843863 2.899933 +C 3.653558 -7.275660 3.000480 +O 3.795269 -8.013218 1.975531 +O 3.183472 -7.610761 4.133012 +C 3.177017 -3.162110 0.668860 +C 1.965847 -3.741697 0.039661 +C 2.083765 -4.947905 -0.662473 +C 1.010649 -5.467974 -1.382786 +C -0.220535 -4.801999 -1.413274 +C -0.411536 -3.621709 -0.667719 +C 0.705298 -3.102162 0.046353 +C -1.705827 -3.013889 -0.687537 +C -2.784866 -3.503518 -1.470382 +C -4.138522 -2.831158 -1.554303 +C -4.263309 -1.430730 -1.319263 +C -5.457794 -0.700876 -1.551249 +C -5.516853 0.806514 -1.364791 +C -4.961324 1.439038 -0.093834 +C -3.671920 2.015697 -0.110175 +C -3.191521 2.843766 0.937409 +C -1.909739 3.557769 0.736210 +C -0.651368 2.918527 0.800759 +C 0.556657 3.592839 0.469920 +C 1.850257 2.987372 0.519914 +C 3.036294 3.647356 0.102895 +C 4.401545 2.991566 0.086491 +C 4.513065 1.572512 -0.041780 +C 5.744467 0.899697 -0.227904 +C 5.822550 -0.598626 -0.453922 +C 5.059118 -1.556391 0.454016 +C 3.801252 -2.053274 0.042053 +C 6.891365 1.692716 -0.359794 +O 8.105750 1.160818 -0.745801 +C 8.282034 1.340855 -2.176286 +C 9.760450 1.182636 -2.603458 +O 10.000270 0.232017 -3.413984 +O 10.571925 2.070698 -2.200767 +C 6.845796 3.066326 -0.113858 +C 5.626564 3.726172 0.107005 +O 5.584968 5.086239 0.360466 +C 6.729709 5.869718 -0.044391 +C 6.400369 7.381468 -0.062187 +O 7.007748 8.091164 0.800393 +O 5.636305 7.782950 -0.992494 +C 2.856751 4.957800 -0.374896 +C 1.615288 5.601241 -0.368630 +C 0.465003 4.934555 0.050287 +C -0.772843 5.589998 0.039052 +C -1.940733 4.912312 0.383300 +C -4.034780 3.075400 2.046944 +O -3.604708 3.982815 2.997047 +C -4.649608 4.616155 3.771752 +C -4.154421 5.931240 4.420048 +O -4.186973 6.967157 3.685025 +O -3.862613 5.870541 5.655568 +C -5.266508 2.405876 2.126375 +C -5.743680 1.633511 1.054462 +O -6.991833 1.064843 1.151108 +C -8.052731 2.054433 1.121557 +C -9.033476 1.937830 2.315496 +O -10.202421 2.394808 2.089259 +O -8.601500 1.461845 3.404937 +C -6.548290 -1.384340 -2.114091 +C -6.503032 -2.778997 -2.210418 +C -5.329021 -3.508641 -1.946319 +O -5.310579 -4.890771 -2.046520 +C -6.348674 -5.509640 -2.838988 +C -6.007531 -6.978522 -3.181421 +O -6.762899 -7.856479 -2.656637 +O -5.083623 -7.161416 -4.031016 +O -7.622110 -0.642311 -2.571268 +C -8.398112 -1.261684 -3.626316 +C -9.234851 -0.237956 -4.429375 +O -8.596992 0.640995 -5.083104 +O -10.488834 -0.456525 -4.451407 +C -2.496669 -4.641495 -2.244921 +C -1.263360 -5.297426 -2.194089 +H 5.994324 -1.426159 3.933900 +H 7.168984 -0.219364 3.410863 +H 5.566124 -3.667987 3.072543 +H 4.447007 -5.476716 3.910321 +H 5.165854 -5.910661 2.326209 +H 3.029586 -5.487924 -0.652813 +H 1.150475 -6.400772 -1.921672 +H 0.592016 -2.176664 0.608214 +H -1.854307 -2.133101 -0.065703 +H -3.392089 -0.865623 -0.996678 +H -6.550921 1.161691 -1.457012 +H -5.004115 1.251961 -2.229279 +H -3.054730 1.894809 -0.999903 +H -0.612332 1.872094 1.098338 +H 1.910170 1.968952 0.898684 +H 3.610112 0.966934 -0.052139 +H 5.502360 -0.778210 -1.490391 +H 6.870618 -0.924932 -0.441940 +H 3.340861 -1.637765 -0.853699 +H 7.668753 0.595651 -2.697420 +H 7.962080 2.341071 -2.496972 +H 7.790063 3.600117 -0.133733 +H 7.552475 5.693906 0.658247 +H 7.040854 5.599071 -1.061272 +H 3.691278 5.530768 -0.774985 +H 1.570994 6.630655 -0.715191 +H -0.842822 6.636491 -0.243507 +H -2.891173 5.443124 0.365831 +H -5.505857 4.873979 3.135042 +H -4.973788 3.928843 4.561791 +H -5.904124 2.501351 3.001350 +H -8.612642 1.877646 0.195688 +H -7.674464 3.084306 1.084818 +H -7.402857 -3.300538 -2.507521 +H -7.289392 -5.490580 -2.276450 +H -6.470817 -4.980624 -3.792643 +H -7.740564 -1.758723 -4.351388 +H -9.076926 -1.996299 -3.177517 +H -3.235601 -5.061240 -2.925023 +H -1.136619 -6.196246 -2.792262 diff --git a/structures_3d/OKQIEBVRUGLWOR-UHFFFAOYSA-N.pdb b/structures_3d/OKQIEBVRUGLWOR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a6ede77d49e5f7a42540f18f41a069bfc7f117d8 --- /dev/null +++ b/structures_3d/OKQIEBVRUGLWOR-UHFFFAOYSA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 -3.981 -0.409 0.865 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.800 0.529 0.919 1.00 0.00 C +HETATM 3 O1 UNL 1 -2.921 1.655 1.388 1.00 0.00 O +HETATM 4 N1 UNL 1 -1.664 -0.041 0.372 1.00 0.00 N +HETATM 5 C3 UNL 1 -0.367 0.526 0.243 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.090 1.816 0.714 1.00 0.00 C +HETATM 7 C5 UNL 1 1.181 2.370 0.590 1.00 0.00 C +HETATM 8 C6 UNL 1 2.200 1.641 -0.009 1.00 0.00 C +HETATM 9 C7 UNL 1 1.968 0.348 -0.493 1.00 0.00 C +HETATM 10 C8 UNL 1 3.024 -0.358 -1.092 1.00 0.00 C +HETATM 11 C9 UNL 1 2.840 -1.646 -1.588 1.00 0.00 C +HETATM 12 C10 UNL 1 1.594 -2.244 -1.490 1.00 0.00 C +HETATM 13 C11 UNL 1 0.532 -1.553 -0.896 1.00 0.00 C +HETATM 14 C12 UNL 1 0.678 -0.238 -0.377 1.00 0.00 C +HETATM 15 H1 UNL 1 -4.385 -0.428 -0.150 1.00 0.00 H +HETATM 16 H2 UNL 1 -3.685 -1.419 1.165 1.00 0.00 H +HETATM 17 H3 UNL 1 -4.755 -0.062 1.555 1.00 0.00 H +HETATM 18 H4 UNL 1 -1.779 -0.976 0.013 1.00 0.00 H +HETATM 19 H5 UNL 1 -0.849 2.428 1.192 1.00 0.00 H +HETATM 20 H6 UNL 1 1.372 3.373 0.962 1.00 0.00 H +HETATM 21 H7 UNL 1 3.185 2.096 -0.094 1.00 0.00 H +HETATM 22 H8 UNL 1 4.010 0.095 -1.178 1.00 0.00 H +HETATM 23 H9 UNL 1 3.669 -2.177 -2.048 1.00 0.00 H +HETATM 24 H10 UNL 1 1.441 -3.249 -1.874 1.00 0.00 H +HETATM 25 H11 UNL 1 -0.417 -2.078 -0.851 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 3 4 +CONECT 4 5 18 +CONECT 5 6 6 14 +CONECT 6 7 19 +CONECT 7 8 8 20 +CONECT 8 9 21 +CONECT 9 10 10 14 +CONECT 10 11 22 +CONECT 11 12 12 23 +CONECT 12 13 24 +CONECT 13 14 14 25 +END diff --git a/structures_3d/OKQIEBVRUGLWOR-UHFFFAOYSA-N.sdf b/structures_3d/OKQIEBVRUGLWOR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c5b85bc069026ecedf313fb52f4566e5c7b31a41 --- /dev/null +++ b/structures_3d/OKQIEBVRUGLWOR-UHFFFAOYSA-N.sdf @@ -0,0 +1,56 @@ + + RDKit 3D + + 25 26 0 0 0 0 0 0 0 0999 V2000 + -3.9809 -0.4092 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8001 0.5293 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9207 1.6548 1.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6637 -0.0408 0.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3668 0.5259 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0904 1.8160 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1808 2.3696 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2003 1.6410 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9676 0.3483 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0240 -0.3583 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8399 -1.6458 -1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5936 -2.2438 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5319 -1.5534 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6777 -0.2379 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3851 -0.4277 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6854 -1.4188 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7552 -0.0620 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7787 -0.9755 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8489 2.4277 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3720 3.3727 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1849 2.0962 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0098 0.0952 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6687 -2.1767 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4413 -3.2490 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4166 -2.0779 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 5 1 0 + 14 9 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 4 18 1 0 + 6 19 1 0 + 7 20 1 0 + 8 21 1 0 + 10 22 1 0 + 11 23 1 0 + 12 24 1 0 + 13 25 1 0 +M END diff --git a/structures_3d/OKQIEBVRUGLWOR-UHFFFAOYSA-N.xyz b/structures_3d/OKQIEBVRUGLWOR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3480fc92152b71abcaf264ab55041a95cf1495fa --- /dev/null +++ b/structures_3d/OKQIEBVRUGLWOR-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C -3.980915 -0.409203 0.865095 +C -2.800129 0.529280 0.919156 +O -2.920707 1.654838 1.387599 +N -1.663704 -0.040818 0.372041 +C -0.366793 0.525890 0.243260 +C -0.090427 1.815993 0.714388 +C 1.180825 2.369620 0.589626 +C 2.200294 1.641024 -0.009078 +C 1.967604 0.348349 -0.492748 +C 3.023985 -0.358262 -1.092123 +C 2.839946 -1.645755 -1.587618 +C 1.593619 -2.243817 -1.489610 +C 0.531860 -1.553391 -0.895618 +C 0.677694 -0.237886 -0.376941 +H -4.385111 -0.427672 -0.150470 +H -3.685440 -1.418825 1.164959 +H -4.755240 -0.062001 1.555319 +H -1.778680 -0.975505 0.013288 +H -0.848859 2.427723 1.191688 +H 1.371974 3.372693 0.962468 +H 3.184946 2.096198 -0.094392 +H 4.009783 0.095172 -1.178269 +H 3.668741 -2.176707 -2.047996 +H 1.441299 -3.249033 -1.874471 +H -0.416566 -2.077907 -0.851413 diff --git a/structures_3d/OMFXVFTZEKFJBZ-HJTSIMOOSA-N.pdb b/structures_3d/OMFXVFTZEKFJBZ-HJTSIMOOSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3ce803f9be0e65696cf6716dfb8fbd5ae61eb7c4 --- /dev/null +++ b/structures_3d/OMFXVFTZEKFJBZ-HJTSIMOOSA-N.pdb @@ -0,0 +1,79 @@ +HETATM 1 C1 UNL 1 -3.458 1.118 0.762 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.530 0.082 0.084 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.607 0.217 -1.460 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.987 -0.108 -2.028 1.00 0.00 C +HETATM 5 C5 UNL 1 -4.494 -1.443 -1.547 1.00 0.00 C +HETATM 6 O1 UNL 1 -5.370 -2.064 -2.146 1.00 0.00 O +HETATM 7 C6 UNL 1 -3.941 -2.004 -0.293 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.055 -1.321 0.453 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.448 -1.947 1.681 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.937 -2.139 1.504 1.00 0.00 C +HETATM 11 C10 UNL 1 -0.300 -1.107 0.547 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.054 0.249 0.643 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.189 1.430 0.134 1.00 0.00 C +HETATM 14 C13 UNL 1 0.860 0.991 -0.891 1.00 0.00 C +HETATM 15 C14 UNL 1 1.889 -0.008 -0.303 1.00 0.00 C +HETATM 16 C15 UNL 1 1.226 -1.008 0.704 1.00 0.00 C +HETATM 17 C16 UNL 1 1.726 -0.589 2.090 1.00 0.00 C +HETATM 18 C17 UNL 1 3.135 -0.101 1.810 1.00 0.00 C +HETATM 19 C18 UNL 1 2.966 0.743 0.546 1.00 0.00 C +HETATM 20 C19 UNL 1 4.300 1.012 -0.145 1.00 0.00 C +HETATM 21 O2 UNL 1 5.280 0.274 -0.021 1.00 0.00 O +HETATM 22 C20 UNL 1 4.377 2.245 -1.040 1.00 0.00 C +HETATM 23 O3 UNL 1 5.704 2.498 -1.474 1.00 0.00 O +HETATM 24 C21 UNL 1 2.501 -0.812 -1.468 1.00 0.00 C +HETATM 25 O4 UNL 1 -0.966 2.494 -0.387 1.00 0.00 O +HETATM 26 H1 UNL 1 -4.516 0.925 0.550 1.00 0.00 H +HETATM 27 H2 UNL 1 -3.247 2.137 0.430 1.00 0.00 H +HETATM 28 H3 UNL 1 -3.351 1.097 1.853 1.00 0.00 H +HETATM 29 H4 UNL 1 -1.878 -0.458 -1.927 1.00 0.00 H +HETATM 30 H5 UNL 1 -2.348 1.226 -1.792 1.00 0.00 H +HETATM 31 H6 UNL 1 -4.719 0.660 -1.756 1.00 0.00 H +HETATM 32 H7 UNL 1 -3.921 -0.140 -3.122 1.00 0.00 H +HETATM 33 H8 UNL 1 -4.291 -2.997 -0.032 1.00 0.00 H +HETATM 34 H9 UNL 1 -2.643 -1.297 2.543 1.00 0.00 H +HETATM 35 H10 UNL 1 -2.910 -2.912 1.924 1.00 0.00 H +HETATM 36 H11 UNL 1 -0.738 -3.145 1.114 1.00 0.00 H +HETATM 37 H12 UNL 1 -0.476 -2.102 2.497 1.00 0.00 H +HETATM 38 H13 UNL 1 -0.456 -1.495 -0.470 1.00 0.00 H +HETATM 39 H14 UNL 1 -1.167 0.457 1.720 1.00 0.00 H +HETATM 40 H15 UNL 1 0.332 1.854 1.000 1.00 0.00 H +HETATM 41 H16 UNL 1 0.342 0.549 -1.753 1.00 0.00 H +HETATM 42 H17 UNL 1 1.374 1.870 -1.299 1.00 0.00 H +HETATM 43 H18 UNL 1 1.636 -2.013 0.523 1.00 0.00 H +HETATM 44 H19 UNL 1 1.122 0.217 2.520 1.00 0.00 H +HETATM 45 H20 UNL 1 1.730 -1.422 2.799 1.00 0.00 H +HETATM 46 H21 UNL 1 3.540 0.483 2.643 1.00 0.00 H +HETATM 47 H22 UNL 1 3.805 -0.954 1.644 1.00 0.00 H +HETATM 48 H23 UNL 1 2.585 1.720 0.870 1.00 0.00 H +HETATM 49 H24 UNL 1 4.029 3.120 -0.484 1.00 0.00 H +HETATM 50 H25 UNL 1 3.750 2.094 -1.922 1.00 0.00 H +HETATM 51 H26 UNL 1 6.201 1.665 -1.336 1.00 0.00 H +HETATM 52 H27 UNL 1 2.932 -0.156 -2.232 1.00 0.00 H +HETATM 53 H28 UNL 1 1.738 -1.425 -1.962 1.00 0.00 H +HETATM 54 H29 UNL 1 3.288 -1.489 -1.119 1.00 0.00 H +HETATM 55 H30 UNL 1 -0.370 3.231 -0.608 1.00 0.00 H +CONECT 1 2 26 27 28 +CONECT 2 3 8 12 +CONECT 3 4 29 30 +CONECT 4 5 31 32 +CONECT 5 6 6 7 +CONECT 7 8 8 33 +CONECT 8 9 +CONECT 9 10 34 35 +CONECT 10 11 36 37 +CONECT 11 12 16 38 +CONECT 12 13 39 +CONECT 13 14 25 40 +CONECT 14 15 41 42 +CONECT 15 16 19 24 +CONECT 16 17 43 +CONECT 17 18 44 45 +CONECT 18 19 46 47 +CONECT 19 20 48 +CONECT 20 21 21 22 +CONECT 22 23 49 50 +CONECT 23 51 +CONECT 24 52 53 54 +CONECT 25 55 +END diff --git a/structures_3d/OMFXVFTZEKFJBZ-HJTSIMOOSA-N.sdf b/structures_3d/OMFXVFTZEKFJBZ-HJTSIMOOSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..02db9ae7cb7055a442d5d023ad7ad5b2fd71cc23 --- /dev/null +++ b/structures_3d/OMFXVFTZEKFJBZ-HJTSIMOOSA-N.sdf @@ -0,0 +1,118 @@ + + RDKit 3D + + 55 58 0 0 0 0 0 0 0 0999 V2000 + -3.4583 1.1176 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5302 0.0816 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6069 0.2166 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9873 -0.1076 -2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4942 -1.4433 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3699 -2.0638 -2.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9408 -2.0041 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0552 -1.3213 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4485 -1.9474 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9370 -2.1389 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2999 -1.1067 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0537 0.2489 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1888 1.4297 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8597 0.9907 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8890 -0.0076 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2263 -1.0081 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7259 -0.5886 2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1353 -0.1010 1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9665 0.7430 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2998 1.0121 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2795 0.2737 -0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3768 2.2454 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7042 2.4980 -1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5008 -0.8115 -1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9656 2.4944 -0.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5160 0.9246 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2466 2.1375 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3510 1.0969 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8777 -0.4585 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3475 1.2257 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7192 0.6596 -1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9214 -0.1403 -3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2906 -2.9966 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6432 -1.2973 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9096 -2.9124 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7377 -3.1453 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4758 -2.1024 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4561 -1.4952 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1668 0.4573 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3318 1.8543 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3421 0.5491 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3741 1.8698 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6357 -2.0134 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1221 0.2168 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7298 -1.4220 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5398 0.4830 2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8047 -0.9535 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5851 1.7205 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0290 3.1196 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7500 2.0940 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2009 1.6649 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9316 -0.1558 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7378 -1.4247 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2877 -1.4891 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3704 3.2312 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 15 24 1 0 + 13 25 1 0 + 8 2 1 0 + 12 2 1 0 + 16 11 1 0 + 19 15 1 0 + 1 26 1 0 + 1 27 1 0 + 1 28 1 0 + 3 29 1 0 + 3 30 1 0 + 4 31 1 0 + 4 32 1 0 + 7 33 1 0 + 9 34 1 0 + 9 35 1 0 + 10 36 1 0 + 10 37 1 0 + 11 38 1 0 + 12 39 1 0 + 13 40 1 0 + 14 41 1 0 + 14 42 1 0 + 16 43 1 0 + 17 44 1 0 + 17 45 1 0 + 18 46 1 0 + 18 47 1 0 + 19 48 1 0 + 22 49 1 0 + 22 50 1 0 + 23 51 1 0 + 24 52 1 0 + 24 53 1 0 + 24 54 1 0 + 25 55 1 0 +M END diff --git a/structures_3d/OMFXVFTZEKFJBZ-HJTSIMOOSA-N.xyz b/structures_3d/OMFXVFTZEKFJBZ-HJTSIMOOSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..891c10316abc890a3f6fdd22cd07878aae9d905b --- /dev/null +++ b/structures_3d/OMFXVFTZEKFJBZ-HJTSIMOOSA-N.xyz @@ -0,0 +1,57 @@ +55 + +C -3.458327 1.117617 0.762455 +C -2.530177 0.081638 0.084283 +C -2.606871 0.216627 -1.460317 +C -3.987314 -0.107648 -2.028190 +C -4.494186 -1.443340 -1.546753 +O -5.369873 -2.063766 -2.146055 +C -3.940783 -2.004069 -0.293124 +C -3.055201 -1.321278 0.452918 +C -2.448485 -1.947396 1.681099 +C -0.937047 -2.138945 1.504309 +C -0.299881 -1.106734 0.547272 +C -1.053716 0.248914 0.643357 +C -0.188821 1.429677 0.133518 +C 0.859688 0.990723 -0.891385 +C 1.888968 -0.007613 -0.303091 +C 1.226332 -1.008059 0.704454 +C 1.725910 -0.588555 2.089780 +C 3.135303 -0.100995 1.810057 +C 2.966471 0.743018 0.546250 +C 4.299789 1.012150 -0.145444 +O 5.279501 0.273702 -0.020687 +C 4.376805 2.245367 -1.040443 +O 5.704181 2.497978 -1.473518 +C 2.500824 -0.811534 -1.468218 +O -0.965577 2.494407 -0.387052 +H -4.516011 0.924638 0.549797 +H -3.246645 2.137463 0.429745 +H -3.350966 1.096866 1.853325 +H -1.877675 -0.458465 -1.926785 +H -2.347513 1.225664 -1.791790 +H -4.719219 0.659552 -1.756351 +H -3.921383 -0.140338 -3.121586 +H -4.290603 -2.996627 -0.031791 +H -2.643173 -1.297327 2.543332 +H -2.909585 -2.912388 1.923548 +H -0.737660 -3.145278 1.113721 +H -0.475844 -2.102353 2.497206 +H -0.456088 -1.495214 -0.470024 +H -1.166814 0.457309 1.719607 +H 0.331791 1.854288 0.999713 +H 0.342142 0.549144 -1.752925 +H 1.374080 1.869842 -1.299297 +H 1.635681 -2.013358 0.523143 +H 1.122058 0.216756 2.520217 +H 1.729775 -1.422049 2.798871 +H 3.539820 0.483026 2.642890 +H 3.804747 -0.953532 1.643780 +H 2.585062 1.720483 0.869822 +H 4.028984 3.119566 -0.484341 +H 3.749954 2.093976 -1.921722 +H 6.200937 1.664920 -1.336201 +H 2.931575 -0.155826 -2.231605 +H 1.737796 -1.424749 -1.961844 +H 3.287660 -1.489081 -1.118516 +H -0.370396 3.231203 -0.608118 diff --git a/structures_3d/OMLWNBVRVJYMBQ-YUMQZZPRSA-N.pdb b/structures_3d/OMLWNBVRVJYMBQ-YUMQZZPRSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..784d08f16afdc5279f5668dbaabb9de162337359 --- /dev/null +++ b/structures_3d/OMLWNBVRVJYMBQ-YUMQZZPRSA-N.pdb @@ -0,0 +1,71 @@ +HETATM 1 C1 UNL 1 3.585 0.186 0.485 1.00 0.00 C +HETATM 2 C2 UNL 1 2.995 -1.223 0.623 1.00 0.00 C +HETATM 3 C3 UNL 1 1.759 -1.422 -0.261 1.00 0.00 C +HETATM 4 C4 UNL 1 0.527 -0.608 0.210 1.00 0.00 C +HETATM 5 O1 UNL 1 0.487 0.079 1.225 1.00 0.00 O +HETATM 6 N1 UNL 1 -0.548 -0.715 -0.664 1.00 0.00 N +HETATM 7 C5 UNL 1 -1.709 0.169 -0.502 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.954 -0.493 -1.116 1.00 0.00 C +HETATM 9 C7 UNL 1 -4.215 -0.384 -0.248 1.00 0.00 C +HETATM 10 C8 UNL 1 -4.700 1.045 -0.017 1.00 0.00 C +HETATM 11 N2 UNL 1 -5.954 1.002 0.728 1.00 0.00 N +HETATM 12 C9 UNL 1 -7.067 1.210 0.140 1.00 0.00 C +HETATM 13 N3 UNL 1 -8.209 1.214 0.862 1.00 0.00 N +HETATM 14 N4 UNL 1 -7.347 1.449 -1.160 1.00 0.00 N +HETATM 15 C10 UNL 1 -1.441 1.515 -1.200 1.00 0.00 C +HETATM 16 O2 UNL 1 -2.173 2.492 -1.193 1.00 0.00 O +HETATM 17 O3 UNL 1 -0.304 1.543 -1.936 1.00 0.00 O +HETATM 18 N5 UNL 1 1.401 -2.857 -0.275 1.00 0.00 N +HETATM 19 C11 UNL 1 4.920 0.330 1.215 1.00 0.00 C +HETATM 20 N6 UNL 1 5.935 -0.429 0.490 1.00 0.00 N +HETATM 21 C12 UNL 1 7.139 -0.396 0.923 1.00 0.00 C +HETATM 22 N7 UNL 1 8.102 -1.098 0.288 1.00 0.00 N +HETATM 23 N8 UNL 1 7.669 0.255 1.984 1.00 0.00 N +HETATM 24 H1 UNL 1 3.722 0.431 -0.575 1.00 0.00 H +HETATM 25 H2 UNL 1 2.887 0.921 0.899 1.00 0.00 H +HETATM 26 H3 UNL 1 2.749 -1.411 1.674 1.00 0.00 H +HETATM 27 H4 UNL 1 3.758 -1.959 0.339 1.00 0.00 H +HETATM 28 H5 UNL 1 1.990 -1.113 -1.286 1.00 0.00 H +HETATM 29 H6 UNL 1 -0.302 -0.945 -1.618 1.00 0.00 H +HETATM 30 H7 UNL 1 -1.839 0.365 0.567 1.00 0.00 H +HETATM 31 H8 UNL 1 -2.768 -1.566 -1.268 1.00 0.00 H +HETATM 32 H9 UNL 1 -3.167 -0.080 -2.111 1.00 0.00 H +HETATM 33 H10 UNL 1 -5.012 -0.959 -0.736 1.00 0.00 H +HETATM 34 H11 UNL 1 -4.038 -0.874 0.719 1.00 0.00 H +HETATM 35 H12 UNL 1 -4.781 1.588 -0.964 1.00 0.00 H +HETATM 36 H13 UNL 1 -3.975 1.594 0.591 1.00 0.00 H +HETATM 37 H14 UNL 1 -8.767 2.038 0.673 1.00 0.00 H +HETATM 38 H15 UNL 1 -7.974 1.173 1.850 1.00 0.00 H +HETATM 39 H16 UNL 1 -8.228 1.035 -1.446 1.00 0.00 H +HETATM 40 H17 UNL 1 -6.605 1.199 -1.800 1.00 0.00 H +HETATM 41 H18 UNL 1 -0.273 2.467 -2.268 1.00 0.00 H +HETATM 42 H19 UNL 1 2.154 -3.386 -0.712 1.00 0.00 H +HETATM 43 H20 UNL 1 0.559 -2.997 -0.832 1.00 0.00 H +HETATM 44 H21 UNL 1 4.823 -0.024 2.247 1.00 0.00 H +HETATM 45 H22 UNL 1 5.187 1.392 1.234 1.00 0.00 H +HETATM 46 H23 UNL 1 7.672 -1.723 -0.389 1.00 0.00 H +HETATM 47 H24 UNL 1 8.676 -1.624 0.936 1.00 0.00 H +HETATM 48 H25 UNL 1 8.589 0.629 1.781 1.00 0.00 H +HETATM 49 H26 UNL 1 7.067 0.969 2.373 1.00 0.00 H +CONECT 1 2 19 24 25 +CONECT 2 3 26 27 +CONECT 3 4 18 28 +CONECT 4 5 5 6 +CONECT 6 7 29 +CONECT 7 8 15 30 +CONECT 8 9 31 32 +CONECT 9 10 33 34 +CONECT 10 11 35 36 +CONECT 11 12 12 +CONECT 12 13 14 +CONECT 13 37 38 +CONECT 14 39 40 +CONECT 15 16 16 17 +CONECT 17 41 +CONECT 18 42 43 +CONECT 19 20 44 45 +CONECT 20 21 21 +CONECT 21 22 23 +CONECT 22 46 47 +CONECT 23 48 49 +END diff --git a/structures_3d/OMLWNBVRVJYMBQ-YUMQZZPRSA-N.sdf b/structures_3d/OMLWNBVRVJYMBQ-YUMQZZPRSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..68821d36d203b729d0dddf24bfb0bb00f454b264 --- /dev/null +++ b/structures_3d/OMLWNBVRVJYMBQ-YUMQZZPRSA-N.sdf @@ -0,0 +1,102 @@ + + RDKit 3D + + 49 48 0 0 0 0 0 0 0 0999 V2000 + 3.5854 0.1859 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9946 -1.2235 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7593 -1.4224 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5268 -0.6078 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4873 0.0785 1.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5485 -0.7152 -0.6645 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7094 0.1687 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9545 -0.4935 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2146 -0.3839 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7005 1.0451 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9540 1.0023 0.7279 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0671 1.2100 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2089 1.2136 0.8620 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3469 1.4492 -1.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4411 1.5146 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1735 2.4919 -1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3043 1.5433 -1.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4008 -2.8566 -0.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9196 0.3300 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9349 -0.4292 0.4903 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1395 -0.3955 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1016 -1.0985 0.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6691 0.2546 1.9841 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7217 0.4307 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8865 0.9207 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7491 -1.4112 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7581 -1.9593 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9895 -1.1134 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3018 -0.9452 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8389 0.3650 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7684 -1.5655 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1668 -0.0803 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0121 -0.9586 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0383 -0.8739 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7807 1.5877 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9749 1.5939 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7671 2.0377 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9736 1.1731 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2276 1.0350 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6047 1.1988 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2734 2.4667 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1540 -3.3862 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5590 -2.9969 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8234 -0.0245 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1867 1.3919 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6719 -1.7225 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6764 -1.6236 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5886 0.6291 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0675 0.9693 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 3 + 12 13 1 0 + 12 14 1 0 + 7 15 1 0 + 15 16 2 0 + 15 17 1 0 + 3 18 1 0 + 1 19 1 0 + 19 20 1 0 + 20 21 2 3 + 21 22 1 0 + 21 23 1 0 + 1 24 1 0 + 1 25 1 0 + 2 26 1 0 + 2 27 1 0 + 3 28 1 0 + 6 29 1 0 + 7 30 1 0 + 8 31 1 0 + 8 32 1 0 + 9 33 1 0 + 9 34 1 0 + 10 35 1 0 + 10 36 1 0 + 13 37 1 0 + 13 38 1 0 + 14 39 1 0 + 14 40 1 0 + 17 41 1 0 + 18 42 1 0 + 18 43 1 0 + 19 44 1 0 + 19 45 1 0 + 22 46 1 0 + 22 47 1 0 + 23 48 1 0 + 23 49 1 0 +M END diff --git a/structures_3d/OMLWNBVRVJYMBQ-YUMQZZPRSA-N.xyz b/structures_3d/OMLWNBVRVJYMBQ-YUMQZZPRSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c5c1fcc9999104df1bb5f7461a90924056ecd9c7 --- /dev/null +++ b/structures_3d/OMLWNBVRVJYMBQ-YUMQZZPRSA-N.xyz @@ -0,0 +1,51 @@ +49 + +C 3.585428 0.185862 0.485174 +C 2.994647 -1.223496 0.622927 +C 1.759279 -1.422369 -0.260545 +C 0.526796 -0.607820 0.210201 +O 0.487335 0.078520 1.224929 +N -0.548453 -0.715162 -0.664482 +C -1.709363 0.168681 -0.502461 +C -2.954478 -0.493478 -1.115824 +C -4.214598 -0.383850 -0.248361 +C -4.700458 1.045051 -0.017349 +N -5.954046 1.002317 0.727862 +C -7.067078 1.210009 0.139831 +N -8.208896 1.213573 0.861957 +N -7.346858 1.449179 -1.159959 +C -1.441129 1.514616 -1.200275 +O -2.173461 2.491877 -1.192840 +O -0.304259 1.543327 -1.935677 +N 1.400826 -2.856603 -0.275302 +C 4.919604 0.329976 1.214986 +N 5.934870 -0.429169 0.490281 +C 7.139494 -0.395548 0.922580 +N 8.101572 -1.098496 0.288105 +N 7.669050 0.254597 1.984138 +H 3.721713 0.430667 -0.575181 +H 2.886523 0.920689 0.898949 +H 2.749118 -1.411225 1.674432 +H 3.758050 -1.959333 0.339467 +H 1.989520 -1.113363 -1.285934 +H -0.301809 -0.945215 -1.617950 +H -1.838885 0.364954 0.566599 +H -2.768408 -1.565507 -1.267789 +H -3.166781 -0.080331 -2.110772 +H -5.012084 -0.958556 -0.736497 +H -4.038332 -0.873922 0.718808 +H -4.780678 1.587690 -0.964111 +H -3.974919 1.593874 0.591248 +H -8.767119 2.037716 0.672775 +H -7.973631 1.173053 1.850298 +H -8.227583 1.034980 -1.445633 +H -6.604682 1.198820 -1.800424 +H -0.273406 2.466708 -2.267825 +H 2.154039 -3.386153 -0.712150 +H 0.558985 -2.996873 -0.832002 +H 4.823438 -0.024493 2.247021 +H 5.186738 1.391946 1.234022 +H 7.671876 -1.722522 -0.388616 +H 8.676417 -1.623595 0.936488 +H 8.588617 0.629088 1.781135 +H 7.067460 0.969308 2.373408 diff --git a/structures_3d/ONIBWKKTOPOVIA-UHFFFAOYSA-N.pdb b/structures_3d/ONIBWKKTOPOVIA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..73e26052ebe57623dfd6dd86502443e40b7f8933 --- /dev/null +++ b/structures_3d/ONIBWKKTOPOVIA-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 O1 UNL 1 2.772 0.742 0.131 1.00 0.00 O +HETATM 2 C1 UNL 1 1.968 -0.327 -0.076 1.00 0.00 C +HETATM 3 O2 UNL 1 2.454 -1.443 -0.168 1.00 0.00 O +HETATM 4 C2 UNL 1 0.503 0.053 -0.255 1.00 0.00 C +HETATM 5 C3 UNL 1 -0.463 -1.109 -0.050 1.00 0.00 C +HETATM 6 C4 UNL 1 -1.658 -0.514 0.690 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.386 0.978 0.741 1.00 0.00 C +HETATM 8 N1 UNL 1 0.069 1.039 0.757 1.00 0.00 N +HETATM 9 H1 UNL 1 3.659 0.344 0.244 1.00 0.00 H +HETATM 10 H2 UNL 1 0.384 0.470 -1.263 1.00 0.00 H +HETATM 11 H3 UNL 1 -0.031 -1.929 0.535 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.775 -1.523 -1.016 1.00 0.00 H +HETATM 13 H5 UNL 1 -2.604 -0.741 0.190 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.705 -0.929 1.704 1.00 0.00 H +HETATM 15 H7 UNL 1 -1.784 1.478 -0.150 1.00 0.00 H +HETATM 16 H8 UNL 1 -1.824 1.446 1.627 1.00 0.00 H +HETATM 17 H9 UNL 1 0.421 1.965 0.516 1.00 0.00 H +CONECT 1 2 9 +CONECT 2 3 3 4 +CONECT 4 5 8 10 +CONECT 5 6 11 12 +CONECT 6 7 13 14 +CONECT 7 8 15 16 +CONECT 8 17 +END diff --git a/structures_3d/ONIBWKKTOPOVIA-UHFFFAOYSA-N.sdf b/structures_3d/ONIBWKKTOPOVIA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..618a30972a0ef2e3a4e2ece97fbf87eefb46e77d --- /dev/null +++ b/structures_3d/ONIBWKKTOPOVIA-UHFFFAOYSA-N.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 2.7720 0.7421 0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9683 -0.3267 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4538 -1.4435 -0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5029 0.0530 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4630 -1.1093 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6576 -0.5140 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3860 0.9783 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0686 1.0394 0.7573 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6595 0.3443 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3837 0.4702 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0310 -1.9288 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7752 -1.5233 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6044 -0.7407 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7052 -0.9295 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7836 1.4778 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8241 1.4458 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4214 1.9646 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 4 1 0 + 1 9 1 0 + 4 10 1 0 + 5 11 1 0 + 5 12 1 0 + 6 13 1 0 + 6 14 1 0 + 7 15 1 0 + 7 16 1 0 + 8 17 1 0 +M END diff --git a/structures_3d/ONIBWKKTOPOVIA-UHFFFAOYSA-N.xyz b/structures_3d/ONIBWKKTOPOVIA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fec411da7ceb44e489986ef9e46709686b0eaac7 --- /dev/null +++ b/structures_3d/ONIBWKKTOPOVIA-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +O 2.772012 0.742108 0.131026 +C 1.968258 -0.326669 -0.075532 +O 2.453769 -1.443480 -0.168174 +C 0.502868 0.053031 -0.254878 +C -0.462990 -1.109300 -0.050287 +C -1.657633 -0.513957 0.690424 +C -1.385957 0.978317 0.741091 +N 0.068560 1.039437 0.757293 +H 3.659491 0.344298 0.243787 +H 0.383723 0.470225 -1.262689 +H -0.031049 -1.928816 0.535254 +H -0.775186 -1.523275 -1.015682 +H -2.604364 -0.740665 0.190340 +H -1.705156 -0.929459 1.704334 +H -1.783602 1.477777 -0.150080 +H -1.824112 1.445790 1.627237 +H 0.421368 1.964636 0.516208 diff --git a/structures_3d/OPTASPLRGRRNAP-UHFFFAOYSA-N.pdb b/structures_3d/OPTASPLRGRRNAP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6dd6b9d29f98b9a7789a35eb30204d1c5de204b3 --- /dev/null +++ b/structures_3d/OPTASPLRGRRNAP-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 0.117 -1.159 0.323 1.00 0.00 C +HETATM 2 C2 UNL 1 0.684 0.047 0.215 1.00 0.00 C +HETATM 3 N1 UNL 1 -0.100 1.084 -0.185 1.00 0.00 N +HETATM 4 C3 UNL 1 -1.439 0.998 -0.484 1.00 0.00 C +HETATM 5 O1 UNL 1 -2.042 2.014 -0.818 1.00 0.00 O +HETATM 6 N2 UNL 1 -2.042 -0.230 -0.397 1.00 0.00 N +HETATM 7 C4 UNL 1 -1.312 -1.222 -0.017 1.00 0.00 C +HETATM 8 N3 UNL 1 2.007 0.275 0.489 1.00 0.00 N +HETATM 9 H1 UNL 1 0.629 -2.056 0.639 1.00 0.00 H +HETATM 10 H2 UNL 1 0.279 2.017 -0.232 1.00 0.00 H +HETATM 11 H3 UNL 1 -1.771 -2.221 0.068 1.00 0.00 H +HETATM 12 H4 UNL 1 2.584 -0.562 0.480 1.00 0.00 H +HETATM 13 H5 UNL 1 2.407 1.015 -0.082 1.00 0.00 H +CONECT 1 2 2 7 9 +CONECT 2 3 8 +CONECT 3 4 10 +CONECT 4 5 5 6 +CONECT 6 7 7 +CONECT 7 11 +CONECT 8 12 13 +END diff --git a/structures_3d/OPTASPLRGRRNAP-UHFFFAOYSA-N.sdf b/structures_3d/OPTASPLRGRRNAP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9b0c24a8af214e4a63135e08fe03790ee842463c --- /dev/null +++ b/structures_3d/OPTASPLRGRRNAP-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 0.1173 -1.1593 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6836 0.0474 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1004 1.0840 -0.1854 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4391 0.9979 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0416 2.0140 -0.8175 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0416 -0.2303 -0.3967 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3117 -1.2219 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0068 0.2751 0.4888 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6285 -2.0558 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2790 2.0168 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7709 -2.2206 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5838 -0.5619 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4065 1.0146 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 2 0 + 2 8 1 0 + 7 1 1 0 + 1 9 1 0 + 3 10 1 0 + 7 11 1 0 + 8 12 1 0 + 8 13 1 0 +M END diff --git a/structures_3d/OPTASPLRGRRNAP-UHFFFAOYSA-N.xyz b/structures_3d/OPTASPLRGRRNAP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8603ae0416014fd9e04d2c4ca50227d2a9bb9472 --- /dev/null +++ b/structures_3d/OPTASPLRGRRNAP-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C 0.117255 -1.159344 0.323078 +C 0.683585 0.047433 0.214989 +N -0.100441 1.083962 -0.185410 +C -1.439132 0.997925 -0.483752 +O -2.041598 2.014026 -0.817536 +N -2.041648 -0.230305 -0.396693 +C -1.311746 -1.221938 -0.016638 +N 2.006795 0.275113 0.488786 +H 0.628517 -2.055804 0.638788 +H 0.279025 2.016841 -0.231672 +H -1.770897 -2.220645 0.067589 +H 2.583784 -0.561905 0.480342 +H 2.406501 1.014642 -0.081872 diff --git a/structures_3d/OQFGCBHYTPVGEY-UHFFFAOYSA-N.pdb b/structures_3d/OQFGCBHYTPVGEY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a38c7ed4c5304d1404c9abb7b4aa85253f63ab65 --- /dev/null +++ b/structures_3d/OQFGCBHYTPVGEY-UHFFFAOYSA-N.pdb @@ -0,0 +1,55 @@ +HETATM 1 C1 UNL 1 1.732 -0.605 1.369 1.00 0.00 C +HETATM 2 C2 UNL 1 0.195 -0.592 1.300 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.311 0.860 1.116 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.847 0.871 1.035 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.324 0.018 -0.158 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.820 -1.426 0.026 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.284 -1.449 0.102 1.00 0.00 C +HETATM 8 C8 UNL 1 0.315 -0.869 -1.203 1.00 0.00 C +HETATM 9 C9 UNL 1 1.851 -0.880 -1.122 1.00 0.00 C +HETATM 10 C10 UNL 1 2.328 -0.028 0.070 1.00 0.00 C +HETATM 11 C11 UNL 1 1.824 1.417 -0.114 1.00 0.00 C +HETATM 12 C12 UNL 1 0.289 1.439 -0.190 1.00 0.00 C +HETATM 13 C13 UNL 1 -0.191 0.583 -1.388 1.00 0.00 C +HETATM 14 C14 UNL 1 -1.728 0.595 -1.456 1.00 0.00 C +HETATM 15 N1 UNL 1 3.788 -0.037 0.131 1.00 0.00 N +HETATM 16 N2 UNL 1 -3.783 0.025 -0.238 1.00 0.00 N +HETATM 17 H1 UNL 1 2.063 -0.020 2.238 1.00 0.00 H +HETATM 18 H2 UNL 1 2.082 -1.633 1.530 1.00 0.00 H +HETATM 19 H3 UNL 1 -0.206 -1.007 2.234 1.00 0.00 H +HETATM 20 H4 UNL 1 0.005 1.472 1.970 1.00 0.00 H +HETATM 21 H5 UNL 1 -2.200 1.906 0.933 1.00 0.00 H +HETATM 22 H6 UNL 1 -2.265 0.486 1.974 1.00 0.00 H +HETATM 23 H7 UNL 1 -2.237 -1.866 0.942 1.00 0.00 H +HETATM 24 H8 UNL 1 -2.154 -2.059 -0.807 1.00 0.00 H +HETATM 25 H9 UNL 1 0.050 -2.486 0.233 1.00 0.00 H +HETATM 26 H10 UNL 1 -0.000 -1.481 -2.057 1.00 0.00 H +HETATM 27 H11 UNL 1 2.269 -0.495 -2.061 1.00 0.00 H +HETATM 28 H12 UNL 1 2.204 -1.915 -1.021 1.00 0.00 H +HETATM 29 H13 UNL 1 2.158 2.050 0.719 1.00 0.00 H +HETATM 30 H14 UNL 1 2.242 1.856 -1.030 1.00 0.00 H +HETATM 31 H15 UNL 1 -0.046 2.476 -0.320 1.00 0.00 H +HETATM 32 H16 UNL 1 0.209 0.997 -2.321 1.00 0.00 H +HETATM 33 H17 UNL 1 -2.059 0.010 -2.324 1.00 0.00 H +HETATM 34 H18 UNL 1 -2.078 1.623 -1.617 1.00 0.00 H +HETATM 35 H19 UNL 1 4.106 0.500 0.937 1.00 0.00 H +HETATM 36 H20 UNL 1 4.124 -0.989 0.274 1.00 0.00 H +HETATM 37 H21 UNL 1 -4.121 0.982 -0.339 1.00 0.00 H +HETATM 38 H22 UNL 1 -4.181 -0.326 0.632 1.00 0.00 H +CONECT 1 2 10 17 18 +CONECT 2 3 7 19 +CONECT 3 4 12 20 +CONECT 4 5 21 22 +CONECT 5 6 14 16 +CONECT 6 7 23 24 +CONECT 7 8 25 +CONECT 8 9 13 26 +CONECT 9 10 27 28 +CONECT 10 11 15 +CONECT 11 12 29 30 +CONECT 12 13 31 +CONECT 13 14 32 +CONECT 14 33 34 +CONECT 15 35 36 +CONECT 16 37 38 +END diff --git a/structures_3d/OQFGCBHYTPVGEY-UHFFFAOYSA-N.sdf b/structures_3d/OQFGCBHYTPVGEY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8b19597ab0cceae9fbd41198ca04dc1980e02783 --- /dev/null +++ b/structures_3d/OQFGCBHYTPVGEY-UHFFFAOYSA-N.sdf @@ -0,0 +1,85 @@ + + RDKit 3D + + 38 42 0 0 0 0 0 0 0 0999 V2000 + 1.7316 -0.6050 1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1955 -0.5924 1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3110 0.8597 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8466 0.8709 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3240 0.0181 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8202 -1.4264 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2845 -1.4489 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3154 -0.8692 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8510 -0.8799 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3281 -0.0278 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8244 1.4167 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2886 1.4392 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1915 0.5826 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7277 0.5947 -1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7883 -0.0369 0.1306 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7831 0.0250 -0.2384 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0632 -0.0204 2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0818 -1.6332 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2058 -1.0066 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0047 1.4718 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1996 1.9057 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2647 0.4865 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2374 -1.8661 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1541 -2.0590 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0501 -2.4857 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0000 -1.4814 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2692 -0.4950 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2039 -1.9149 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1579 2.0499 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2420 1.8558 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0459 2.4760 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2095 0.9970 -2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0594 0.0098 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0777 1.6230 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1064 0.4996 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1240 -0.9888 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1209 0.9816 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1814 -0.3260 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 10 15 1 0 + 5 16 1 0 + 10 1 1 0 + 7 2 1 0 + 12 3 1 0 + 14 5 1 0 + 13 8 1 0 + 1 17 1 0 + 1 18 1 0 + 2 19 1 0 + 3 20 1 0 + 4 21 1 0 + 4 22 1 0 + 6 23 1 0 + 6 24 1 0 + 7 25 1 0 + 8 26 1 0 + 9 27 1 0 + 9 28 1 0 + 11 29 1 0 + 11 30 1 0 + 12 31 1 0 + 13 32 1 0 + 14 33 1 0 + 14 34 1 0 + 15 35 1 0 + 15 36 1 0 + 16 37 1 0 + 16 38 1 0 +M END diff --git a/structures_3d/OQFGCBHYTPVGEY-UHFFFAOYSA-N.xyz b/structures_3d/OQFGCBHYTPVGEY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..58fb55418d401487531ecb0498d94c5f3886004e --- /dev/null +++ b/structures_3d/OQFGCBHYTPVGEY-UHFFFAOYSA-N.xyz @@ -0,0 +1,40 @@ +38 + +C 1.731602 -0.604954 1.369248 +C 0.195466 -0.592369 1.300456 +C -0.311039 0.859686 1.115567 +C -1.846603 0.870944 1.034783 +C -2.323951 0.018120 -0.157611 +C -1.820216 -1.426384 0.026435 +C -0.284453 -1.448853 0.102459 +C 0.315400 -0.869219 -1.202664 +C 1.851046 -0.879946 -1.121778 +C 2.328142 -0.027813 0.070009 +C 1.824397 1.416719 -0.113790 +C 0.288626 1.439206 -0.189670 +C -0.191494 0.582633 -1.387548 +C -1.727729 0.594720 -1.456133 +N 3.788306 -0.036908 0.130595 +N -3.783147 0.024970 -0.238443 +H 2.063208 -0.020410 2.237609 +H 2.081822 -1.633208 1.529685 +H -0.205766 -1.006647 2.233950 +H 0.004674 1.471764 1.969798 +H -2.199643 1.905724 0.933316 +H -2.264701 0.486453 1.974500 +H -2.237356 -1.866077 0.942151 +H -2.154132 -2.058974 -0.806753 +H 0.050073 -2.485695 0.233143 +H -0.000033 -1.481356 -2.056957 +H 2.269212 -0.494996 -2.061359 +H 2.203888 -1.914940 -1.021018 +H 2.157891 2.049885 0.719129 +H 2.241978 1.855794 -1.029600 +H -0.045894 2.476040 -0.320427 +H 0.209464 0.996954 -2.321142 +H -2.059421 0.009760 -2.324271 +H -2.077684 1.623031 -1.617282 +H 4.106400 0.499577 0.936884 +H 4.124031 -0.988814 0.273694 +H -4.120925 0.981610 -0.338730 +H -4.181438 -0.326028 0.631768 diff --git a/structures_3d/OQWPDYVFUNVISH-UHFFFAOYSA-M.pdb b/structures_3d/OQWPDYVFUNVISH-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1deaabcbd8df0cf850866c04a4ef8bf3fd0effe4 --- /dev/null +++ b/structures_3d/OQWPDYVFUNVISH-UHFFFAOYSA-M.pdb @@ -0,0 +1,88 @@ +HETATM 1 N1 UNL 1 -0.245 -0.888 -3.194 1.00 0.00 N +HETATM 2 C1 UNL 1 0.198 -0.585 -2.166 1.00 0.00 C +HETATM 3 C2 UNL 1 0.789 -0.213 -0.916 1.00 0.00 C +HETATM 4 C3 UNL 1 0.055 0.048 0.186 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.408 -0.033 0.283 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.133 1.110 0.631 1.00 0.00 C +HETATM 7 C6 UNL 1 -3.527 1.057 0.747 1.00 0.00 C +HETATM 8 C7 UNL 1 -4.227 -0.139 0.527 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.486 -1.283 0.191 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.092 -1.233 0.074 1.00 0.00 C +HETATM 11 C10 UNL 1 -5.693 -0.193 0.646 1.00 0.00 C +HETATM 12 C11 UNL 1 -6.510 0.689 -0.080 1.00 0.00 C +HETATM 13 C12 UNL 1 -7.911 0.657 0.031 1.00 0.00 C +HETATM 14 C13 UNL 1 -8.503 -0.295 0.875 1.00 0.00 C +HETATM 15 C14 UNL 1 -7.715 -1.197 1.607 1.00 0.00 C +HETATM 16 C15 UNL 1 -6.316 -1.128 1.489 1.00 0.00 C +HETATM 17 C16 UNL 1 -8.351 -2.201 2.538 1.00 0.00 C +HETATM 18 F1 UNL 1 -8.432 -1.739 3.815 1.00 0.00 F +HETATM 19 F2 UNL 1 -7.659 -3.373 2.606 1.00 0.00 F +HETATM 20 F3 UNL 1 -9.619 -2.538 2.177 1.00 0.00 F +HETATM 21 C17 UNL 1 -8.760 1.608 -0.779 1.00 0.00 C +HETATM 22 F4 UNL 1 -9.027 1.130 -2.024 1.00 0.00 F +HETATM 23 F5 UNL 1 -9.968 1.865 -0.205 1.00 0.00 F +HETATM 24 F6 UNL 1 -8.169 2.822 -0.960 1.00 0.00 F +HETATM 25 C18 UNL 1 2.260 -0.068 -0.848 1.00 0.00 C +HETATM 26 C19 UNL 1 2.933 0.763 -1.753 1.00 0.00 C +HETATM 27 C20 UNL 1 4.327 0.880 -1.715 1.00 0.00 C +HETATM 28 C21 UNL 1 5.090 0.169 -0.775 1.00 0.00 C +HETATM 29 C22 UNL 1 4.410 -0.658 0.132 1.00 0.00 C +HETATM 30 C23 UNL 1 3.015 -0.778 0.095 1.00 0.00 C +HETATM 31 C24 UNL 1 6.557 0.280 -0.751 1.00 0.00 C +HETATM 32 C25 UNL 1 7.319 0.034 -1.897 1.00 0.00 C +HETATM 33 C26 UNL 1 8.705 0.141 -1.855 1.00 0.00 C +HETATM 34 N2 UNL 1 9.332 0.492 -0.711 1.00 0.00 N1+ +HETATM 35 C27 UNL 1 8.627 0.731 0.416 1.00 0.00 C +HETATM 36 C28 UNL 1 7.239 0.631 0.418 1.00 0.00 C +HETATM 37 C29 UNL 1 10.802 0.591 -0.687 1.00 0.00 C +HETATM 38 H1 UNL 1 0.537 0.380 1.104 1.00 0.00 H +HETATM 39 H2 UNL 1 -1.627 2.056 0.810 1.00 0.00 H +HETATM 40 H3 UNL 1 -4.064 1.963 1.022 1.00 0.00 H +HETATM 41 H4 UNL 1 -3.993 -2.228 0.003 1.00 0.00 H +HETATM 42 H5 UNL 1 -1.558 -2.145 -0.184 1.00 0.00 H +HETATM 43 H6 UNL 1 -6.050 1.413 -0.754 1.00 0.00 H +HETATM 44 H7 UNL 1 -9.590 -0.334 0.964 1.00 0.00 H +HETATM 45 H8 UNL 1 -5.703 -1.815 2.074 1.00 0.00 H +HETATM 46 H9 UNL 1 2.380 1.332 -2.500 1.00 0.00 H +HETATM 47 H10 UNL 1 4.807 1.543 -2.433 1.00 0.00 H +HETATM 48 H11 UNL 1 4.957 -1.243 0.869 1.00 0.00 H +HETATM 49 H12 UNL 1 2.526 -1.448 0.801 1.00 0.00 H +HETATM 50 H13 UNL 1 6.835 -0.258 -2.829 1.00 0.00 H +HETATM 51 H14 UNL 1 9.319 -0.055 -2.730 1.00 0.00 H +HETATM 52 H15 UNL 1 9.180 1.001 1.312 1.00 0.00 H +HETATM 53 H16 UNL 1 6.691 0.840 1.336 1.00 0.00 H +HETATM 54 H17 UNL 1 11.099 1.337 0.054 1.00 0.00 H +HETATM 55 H18 UNL 1 11.156 0.902 -1.674 1.00 0.00 H +HETATM 56 H19 UNL 1 11.192 -0.395 -0.426 1.00 0.00 H +CONECT 1 2 2 2 +CONECT 2 3 +CONECT 3 4 4 25 +CONECT 4 5 38 +CONECT 5 6 10 10 +CONECT 6 7 7 39 +CONECT 7 8 40 +CONECT 8 9 9 11 +CONECT 9 10 41 +CONECT 10 42 +CONECT 11 12 12 16 +CONECT 12 13 43 +CONECT 13 14 14 21 +CONECT 14 15 44 +CONECT 15 16 16 17 +CONECT 16 45 +CONECT 17 18 19 20 +CONECT 21 22 23 24 +CONECT 25 26 30 30 +CONECT 26 27 27 46 +CONECT 27 28 47 +CONECT 28 29 29 31 +CONECT 29 30 48 +CONECT 30 49 +CONECT 31 32 32 36 +CONECT 32 33 50 +CONECT 33 34 34 51 +CONECT 34 35 37 +CONECT 35 36 36 52 +CONECT 36 53 +CONECT 37 54 55 56 +END diff --git a/structures_3d/OQWPDYVFUNVISH-UHFFFAOYSA-M.sdf b/structures_3d/OQWPDYVFUNVISH-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0daef4944e23288fb2bad59a89b9dc37f61c04fc --- /dev/null +++ b/structures_3d/OQWPDYVFUNVISH-UHFFFAOYSA-M.sdf @@ -0,0 +1,121 @@ + + RDKit 3D + + 56 59 0 0 0 0 0 0 0 0999 V2000 + -0.2450 -0.8884 -3.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1982 -0.5846 -2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7887 -0.2127 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0551 0.0479 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4082 -0.0326 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1330 1.1102 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5265 1.0569 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2273 -0.1395 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4858 -1.2831 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0922 -1.2335 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6933 -0.1931 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5100 0.6893 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9107 0.6568 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5026 -0.2948 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7153 -1.1966 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3165 -1.1281 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3509 -2.2014 2.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4325 -1.7391 3.8154 F 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6589 -3.3726 2.6060 F 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6193 -2.5382 2.1768 F 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7596 1.6083 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0266 1.1297 -2.0237 F 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9676 1.8647 -0.2053 F 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1687 2.8221 -0.9596 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2600 -0.0681 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9329 0.7628 -1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3275 0.8799 -1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0902 0.1693 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4096 -0.6584 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0146 -0.7780 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5566 0.2804 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3186 0.0339 -1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7049 0.1413 -1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3323 0.4923 -0.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6269 0.7307 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2390 0.6311 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8018 0.5913 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5368 0.3797 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6268 2.0561 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0643 1.9627 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9928 -2.2281 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5575 -2.1448 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0499 1.4134 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5901 -0.3341 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7030 -1.8153 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3797 1.3317 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8069 1.5433 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9574 -1.2430 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5259 -1.4481 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8351 -0.2582 -2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3187 -0.0549 -2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1800 1.0006 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6908 0.8398 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0991 1.3372 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1557 0.9017 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1918 -0.3954 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 17 19 1 0 + 17 20 1 0 + 13 21 1 0 + 21 22 1 0 + 21 23 1 0 + 21 24 1 0 + 3 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 28 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 34 37 1 0 + 10 5 2 0 + 16 11 1 0 + 30 25 2 0 + 36 31 1 0 + 4 38 1 0 + 6 39 1 0 + 7 40 1 0 + 9 41 1 0 + 10 42 1 0 + 12 43 1 0 + 14 44 1 0 + 16 45 1 0 + 26 46 1 0 + 27 47 1 0 + 29 48 1 0 + 30 49 1 0 + 32 50 1 0 + 33 51 1 0 + 35 52 1 0 + 36 53 1 0 + 37 54 1 0 + 37 55 1 0 + 37 56 1 0 +M CHG 1 34 1 +M END diff --git a/structures_3d/OQWPDYVFUNVISH-UHFFFAOYSA-M.xyz b/structures_3d/OQWPDYVFUNVISH-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0eb59e8cd5f1543b13ce5438639bda1fa01bc935 --- /dev/null +++ b/structures_3d/OQWPDYVFUNVISH-UHFFFAOYSA-M.xyz @@ -0,0 +1,58 @@ +56 + +N -0.245010 -0.888355 -3.194300 +C 0.198242 -0.584630 -2.165715 +C 0.788709 -0.212726 -0.915604 +C 0.055132 0.047863 0.185710 +C -1.408185 -0.032638 0.283196 +C -2.132952 1.110180 0.631233 +C -3.526500 1.056851 0.747030 +C -4.227305 -0.139488 0.527235 +C -3.485841 -1.283087 0.191361 +C -2.092172 -1.233471 0.074281 +C -5.693337 -0.193143 0.646449 +C -6.510009 0.689295 -0.079528 +C -7.910685 0.656768 0.031211 +C -8.502649 -0.294759 0.875328 +C -7.715309 -1.196603 1.606734 +C -6.316454 -1.128129 1.489125 +C -8.350901 -2.201430 2.538406 +F -8.432481 -1.739061 3.815441 +F -7.658854 -3.372635 2.605996 +F -9.619347 -2.538206 2.176798 +C -8.759643 1.608279 -0.778675 +F -9.026606 1.129746 -2.023661 +F -9.967640 1.864678 -0.205266 +F -8.168693 2.822100 -0.959644 +C 2.260014 -0.068150 -0.848029 +C 2.932928 0.762806 -1.752739 +C 4.327497 0.879901 -1.715152 +C 5.090198 0.169309 -0.775258 +C 4.409556 -0.658439 0.131514 +C 3.014578 -0.778016 0.095236 +C 6.556632 0.280360 -0.750609 +C 7.318572 0.033853 -1.896932 +C 8.704873 0.141294 -1.854863 +N 9.332337 0.492322 -0.711112 +C 8.626936 0.730739 0.416274 +C 7.239018 0.631098 0.417832 +C 10.801837 0.591286 -0.687295 +H 0.536763 0.379666 1.104102 +H -1.626753 2.056148 0.810448 +H -4.064262 1.962673 1.022133 +H -3.992782 -2.228127 0.002789 +H -1.557546 -2.144760 -0.184433 +H -6.049861 1.413378 -0.753725 +H -9.590086 -0.334095 0.963683 +H -5.702959 -1.815286 2.073682 +H 2.379659 1.331655 -2.499675 +H 4.806924 1.543286 -2.433026 +H 4.957413 -1.242979 0.868530 +H 2.525899 -1.448106 0.801289 +H 6.835112 -0.258204 -2.828642 +H 9.318670 -0.054853 -2.729722 +H 9.179988 1.000580 1.311720 +H 6.690767 0.839820 1.335633 +H 11.099074 1.337187 0.054343 +H 11.155720 0.901691 -1.673813 +H 11.191773 -0.395435 -0.425667 diff --git a/structures_3d/ORFOPKXBNMVMKC-DWVKKRMSSA-N.pdb b/structures_3d/ORFOPKXBNMVMKC-DWVKKRMSSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1b7102c3417a03ce789951fcd03a0ae11fe91305 --- /dev/null +++ b/structures_3d/ORFOPKXBNMVMKC-DWVKKRMSSA-N.pdb @@ -0,0 +1,90 @@ +HETATM 1 C1 UNL 1 -3.530 -2.521 -1.350 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.760 -1.228 -1.631 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.409 -0.413 -2.753 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.321 -1.565 -2.050 1.00 0.00 C +HETATM 5 O1 UNL 1 -0.916 -2.670 -2.378 1.00 0.00 O +HETATM 6 O2 UNL 1 -0.523 -0.476 -2.029 1.00 0.00 O +HETATM 7 O3 UNL 1 -2.639 -0.471 -0.410 1.00 0.00 O +HETATM 8 N1 UNL 1 -3.868 0.089 -0.004 1.00 0.00 N +HETATM 9 C5 UNL 1 -3.716 0.836 1.059 1.00 0.00 C +HETATM 10 C6 UNL 1 -4.884 1.519 1.596 1.00 0.00 C +HETATM 11 C7 UNL 1 -6.185 1.299 1.180 1.00 0.00 C +HETATM 12 S1 UNL 1 -7.258 2.315 2.040 1.00 0.00 S +HETATM 13 C8 UNL 1 -5.930 2.988 2.888 1.00 0.00 C +HETATM 14 N2 UNL 1 -4.759 2.496 2.577 1.00 0.00 N +HETATM 15 N3 UNL 1 -6.095 3.947 3.820 1.00 0.00 N +HETATM 16 C9 UNL 1 -2.351 1.025 1.718 1.00 0.00 C +HETATM 17 O4 UNL 1 -2.093 0.461 2.771 1.00 0.00 O +HETATM 18 N4 UNL 1 -1.466 1.801 0.992 1.00 0.00 N +HETATM 19 C10 UNL 1 -0.028 1.877 1.371 1.00 0.00 C +HETATM 20 C11 UNL 1 0.775 0.541 1.315 1.00 0.00 C +HETATM 21 N5 UNL 1 1.312 0.994 0.020 1.00 0.00 N +HETATM 22 C12 UNL 1 0.917 2.293 0.215 1.00 0.00 C +HETATM 23 O5 UNL 1 1.251 3.340 -0.292 1.00 0.00 O +HETATM 24 C13 UNL 1 2.579 0.631 -0.380 1.00 0.00 C +HETATM 25 C14 UNL 1 3.615 0.625 0.485 1.00 0.00 C +HETATM 26 C15 UNL 1 3.421 1.153 1.876 1.00 0.00 C +HETATM 27 S2 UNL 1 2.007 0.360 2.664 1.00 0.00 S +HETATM 28 C16 UNL 1 5.016 0.200 0.116 1.00 0.00 C +HETATM 29 N6 UNL 1 5.103 -1.165 -0.477 1.00 0.00 N1+ +HETATM 30 C17 UNL 1 5.767 -1.335 -1.649 1.00 0.00 C +HETATM 31 C18 UNL 1 5.890 -2.598 -2.220 1.00 0.00 C +HETATM 32 C19 UNL 1 5.322 -3.692 -1.583 1.00 0.00 C +HETATM 33 C20 UNL 1 4.638 -3.505 -0.388 1.00 0.00 C +HETATM 34 C21 UNL 1 4.537 -2.226 0.147 1.00 0.00 C +HETATM 35 C22 UNL 1 2.780 0.188 -1.862 1.00 0.00 C +HETATM 36 O6 UNL 1 1.900 -0.620 -2.277 1.00 0.00 O +HETATM 37 O7 UNL 1 3.859 0.576 -2.395 1.00 0.00 O1- +HETATM 38 H1 UNL 1 -3.588 -3.159 -2.237 1.00 0.00 H +HETATM 39 H2 UNL 1 -3.043 -3.094 -0.551 1.00 0.00 H +HETATM 40 H3 UNL 1 -4.551 -2.314 -1.011 1.00 0.00 H +HETATM 41 H4 UNL 1 -3.370 -0.949 -3.709 1.00 0.00 H +HETATM 42 H5 UNL 1 -2.901 0.550 -2.887 1.00 0.00 H +HETATM 43 H6 UNL 1 -4.456 -0.187 -2.528 1.00 0.00 H +HETATM 44 H7 UNL 1 0.422 -0.727 -2.263 1.00 0.00 H +HETATM 45 H8 UNL 1 -6.542 0.605 0.432 1.00 0.00 H +HETATM 46 H9 UNL 1 -6.986 3.986 4.285 1.00 0.00 H +HETATM 47 H10 UNL 1 -5.313 4.046 4.457 1.00 0.00 H +HETATM 48 H11 UNL 1 -1.739 2.021 0.037 1.00 0.00 H +HETATM 49 H12 UNL 1 0.108 2.481 2.276 1.00 0.00 H +HETATM 50 H13 UNL 1 0.156 -0.357 1.197 1.00 0.00 H +HETATM 51 H14 UNL 1 4.291 0.949 2.503 1.00 0.00 H +HETATM 52 H15 UNL 1 3.290 2.239 1.866 1.00 0.00 H +HETATM 53 H16 UNL 1 5.492 0.932 -0.551 1.00 0.00 H +HETATM 54 H17 UNL 1 5.659 0.141 1.003 1.00 0.00 H +HETATM 55 H18 UNL 1 6.163 -0.445 -2.141 1.00 0.00 H +HETATM 56 H19 UNL 1 6.399 -2.714 -3.170 1.00 0.00 H +HETATM 57 H20 UNL 1 5.391 -4.684 -2.027 1.00 0.00 H +HETATM 58 H21 UNL 1 4.165 -4.349 0.115 1.00 0.00 H +HETATM 59 H22 UNL 1 3.996 -2.040 1.068 1.00 0.00 H +CONECT 1 2 38 39 40 +CONECT 2 3 4 7 +CONECT 3 41 42 43 +CONECT 4 5 5 6 +CONECT 6 44 +CONECT 7 8 +CONECT 8 9 9 +CONECT 9 10 16 +CONECT 10 11 11 14 +CONECT 11 12 45 +CONECT 12 13 +CONECT 13 14 14 15 +CONECT 15 46 47 +CONECT 16 17 17 18 +CONECT 18 19 48 +CONECT 19 20 22 49 +CONECT 20 21 27 50 +CONECT 21 22 24 +CONECT 22 23 23 +CONECT 24 25 25 35 +CONECT 25 26 28 +CONECT 26 27 51 52 +CONECT 28 29 53 54 +CONECT 29 30 30 34 +CONECT 30 31 55 +CONECT 31 32 32 56 +CONECT 32 33 57 +CONECT 33 34 34 58 +CONECT 34 59 +CONECT 35 36 36 37 +END diff --git a/structures_3d/ORFOPKXBNMVMKC-DWVKKRMSSA-N.sdf b/structures_3d/ORFOPKXBNMVMKC-DWVKKRMSSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0783fa653a0d17df81ca1a2fdeeb63cd4c7310c2 --- /dev/null +++ b/structures_3d/ORFOPKXBNMVMKC-DWVKKRMSSA-N.sdf @@ -0,0 +1,127 @@ + + RDKit 3D + + 59 62 0 0 0 0 0 0 0 0999 V2000 + -3.5301 -2.5212 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7597 -1.2283 -1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4094 -0.4128 -2.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3213 -1.5649 -2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9160 -2.6703 -2.3781 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5225 -0.4761 -2.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6387 -0.4706 -0.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8681 0.0893 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7155 0.8356 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8840 1.5192 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1851 1.2991 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2578 2.3147 2.0402 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9304 2.9883 2.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7592 2.4959 2.5769 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0955 3.9473 3.8200 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3510 1.0248 1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0933 0.4606 2.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4664 1.8012 0.9919 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0279 1.8768 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7746 0.5407 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3119 0.9943 0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9165 2.2933 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2514 3.3399 -0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5787 0.6314 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6151 0.6251 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4212 1.1527 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0075 0.3598 2.6640 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0161 0.1995 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1030 -1.1654 -0.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7668 -1.3347 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8896 -2.5978 -2.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3223 -3.6922 -1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6375 -3.5049 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5372 -2.2256 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7797 0.1878 -1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9003 -0.6199 -2.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8586 0.5764 -2.3954 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5884 -3.1593 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0431 -3.0937 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5514 -2.3140 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3699 -0.9490 -3.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 0.5504 -2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4556 -0.1874 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4222 -0.7274 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5418 0.6046 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9862 3.9857 4.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3135 4.0463 4.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7389 2.0207 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1080 2.4809 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1557 -0.3572 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2911 0.9492 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2900 2.2389 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4924 0.9319 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6594 0.1415 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1634 -0.4446 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3994 -2.7135 -3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3908 -4.6842 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1650 -4.3491 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9962 -2.0399 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 2 3 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 9 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 21 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 25 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 24 35 1 0 + 35 36 2 0 + 35 37 1 0 + 14 10 1 0 + 22 19 1 0 + 27 20 1 0 + 34 29 1 0 + 1 38 1 0 + 1 39 1 0 + 1 40 1 0 + 3 41 1 0 + 3 42 1 0 + 3 43 1 0 + 6 44 1 0 + 11 45 1 0 + 15 46 1 0 + 15 47 1 0 + 18 48 1 0 + 19 49 1 0 + 20 50 1 0 + 26 51 1 0 + 26 52 1 0 + 28 53 1 0 + 28 54 1 0 + 30 55 1 0 + 31 56 1 0 + 32 57 1 0 + 33 58 1 0 + 34 59 1 0 +M CHG 2 29 1 37 -1 +M END diff --git a/structures_3d/ORFOPKXBNMVMKC-DWVKKRMSSA-N.xyz b/structures_3d/ORFOPKXBNMVMKC-DWVKKRMSSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a6f2d08b064d2febbe988fc10645ba57d4cd4970 --- /dev/null +++ b/structures_3d/ORFOPKXBNMVMKC-DWVKKRMSSA-N.xyz @@ -0,0 +1,61 @@ +59 + +C -3.530128 -2.521246 -1.349541 +C -2.759692 -1.228327 -1.630965 +C -3.409442 -0.412829 -2.753242 +C -1.321295 -1.564895 -2.049935 +O -0.916011 -2.670315 -2.378079 +O -0.522524 -0.476107 -2.028824 +O -2.638720 -0.470553 -0.410362 +N -3.868148 0.089250 -0.003879 +C -3.715549 0.835586 1.058624 +C -4.884042 1.519199 1.595790 +C -6.185118 1.299082 1.179573 +S -7.257848 2.314669 2.040157 +C -5.930390 2.988296 2.888394 +N -4.759180 2.495933 2.576890 +N -6.095468 3.947297 3.820004 +C -2.351021 1.024754 1.717844 +O -2.093309 0.460623 2.770610 +N -1.466448 1.801210 0.991931 +C -0.027874 1.876796 1.371484 +C 0.774617 0.540743 1.314989 +N 1.311907 0.994307 0.019566 +C 0.916521 2.293276 0.214730 +O 1.251398 3.339906 -0.291601 +C 2.578677 0.631404 -0.380235 +C 3.615071 0.625142 0.485371 +C 3.421204 1.152651 1.875956 +S 2.007481 0.359761 2.663951 +C 5.016140 0.199517 0.116193 +N 5.103040 -1.165375 -0.477046 +C 5.766771 -1.334688 -1.649425 +C 5.889552 -2.597821 -2.219554 +C 5.322287 -3.692248 -1.582627 +C 4.637521 -3.504870 -0.387669 +C 4.537197 -2.225591 0.147448 +C 2.779723 0.187847 -1.862124 +O 1.900277 -0.619875 -2.277145 +O 3.858647 0.576416 -2.395372 +H -3.588444 -3.159312 -2.236525 +H -3.043132 -3.093715 -0.551067 +H -4.551354 -2.313980 -1.010984 +H -3.369852 -0.948986 -3.708843 +H -2.900858 0.550417 -2.887241 +H -4.455609 -0.187391 -2.527932 +H 0.422212 -0.727370 -2.263344 +H -6.541842 0.604638 0.431948 +H -6.986194 3.985715 4.285382 +H -5.313459 4.046335 4.457384 +H -1.738855 2.020748 0.036798 +H 0.108020 2.480936 2.276203 +H 0.155746 -0.357220 1.197165 +H 4.291140 0.949219 2.503136 +H 3.290031 2.238916 1.865651 +H 5.492434 0.931900 -0.551216 +H 5.659427 0.141484 1.003379 +H 6.163416 -0.444611 -2.140528 +H 6.399417 -2.713511 -3.170262 +H 5.390790 -4.684164 -2.026669 +H 4.164980 -4.349115 0.114914 +H 3.996159 -2.039859 1.067511 diff --git a/structures_3d/OROGSEYTTFOCAN-DNJOTXNNSA-N.pdb b/structures_3d/OROGSEYTTFOCAN-DNJOTXNNSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d8fb68d9cf9ae46007b084f9e3fc39ae2badcd4 --- /dev/null +++ b/structures_3d/OROGSEYTTFOCAN-DNJOTXNNSA-N.pdb @@ -0,0 +1,66 @@ +HETATM 1 C1 UNL 1 3.957 -1.588 0.601 1.00 0.00 C +HETATM 2 N1 UNL 1 2.603 -1.047 0.667 1.00 0.00 N +HETATM 3 C2 UNL 1 2.450 -0.117 1.785 1.00 0.00 C +HETATM 4 C3 UNL 1 1.030 0.469 1.888 1.00 0.00 C +HETATM 5 C4 UNL 1 0.425 0.828 0.506 1.00 0.00 C +HETATM 6 C5 UNL 1 1.545 0.929 -0.534 1.00 0.00 C +HETATM 7 C6 UNL 1 2.149 -0.515 -0.648 1.00 0.00 C +HETATM 8 C7 UNL 1 1.111 -1.539 -1.217 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.264 -1.379 -0.625 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.544 -0.242 0.107 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.822 0.095 0.513 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.889 -0.760 0.310 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.621 -1.957 -0.374 1.00 0.00 C +HETATM 14 C13 UNL 1 -1.325 -2.254 -0.857 1.00 0.00 C +HETATM 15 O1 UNL 1 -4.106 -0.347 0.766 1.00 0.00 O +HETATM 16 C14 UNL 1 -5.196 -1.240 0.591 1.00 0.00 C +HETATM 17 O2 UNL 1 -1.863 1.363 1.052 1.00 0.00 O +HETATM 18 C15 UNL 1 -0.604 1.973 0.580 1.00 0.00 C +HETATM 19 C16 UNL 1 -0.877 2.695 -0.777 1.00 0.00 C +HETATM 20 C17 UNL 1 0.027 2.340 -1.925 1.00 0.00 C +HETATM 21 C18 UNL 1 1.105 1.548 -1.834 1.00 0.00 C +HETATM 22 O3 UNL 1 -0.761 4.113 -0.599 1.00 0.00 O +HETATM 23 H1 UNL 1 4.698 -0.809 0.387 1.00 0.00 H +HETATM 24 H2 UNL 1 4.029 -2.358 -0.175 1.00 0.00 H +HETATM 25 H3 UNL 1 4.228 -2.070 1.547 1.00 0.00 H +HETATM 26 H4 UNL 1 3.176 0.703 1.705 1.00 0.00 H +HETATM 27 H5 UNL 1 2.672 -0.629 2.730 1.00 0.00 H +HETATM 28 H6 UNL 1 0.390 -0.235 2.436 1.00 0.00 H +HETATM 29 H7 UNL 1 1.100 1.370 2.511 1.00 0.00 H +HETATM 30 H8 UNL 1 2.331 1.604 -0.167 1.00 0.00 H +HETATM 31 H9 UNL 1 2.996 -0.472 -1.346 1.00 0.00 H +HETATM 32 H10 UNL 1 1.465 -2.567 -1.069 1.00 0.00 H +HETATM 33 H11 UNL 1 1.029 -1.383 -2.301 1.00 0.00 H +HETATM 34 H12 UNL 1 -3.408 -2.675 -0.581 1.00 0.00 H +HETATM 35 H13 UNL 1 -1.166 -3.167 -1.426 1.00 0.00 H +HETATM 36 H14 UNL 1 -6.083 -0.775 1.032 1.00 0.00 H +HETATM 37 H15 UNL 1 -5.402 -1.407 -0.471 1.00 0.00 H +HETATM 38 H16 UNL 1 -5.021 -2.186 1.114 1.00 0.00 H +HETATM 39 H17 UNL 1 -0.316 2.714 1.334 1.00 0.00 H +HETATM 40 H18 UNL 1 -1.912 2.515 -1.090 1.00 0.00 H +HETATM 41 H19 UNL 1 -0.237 2.772 -2.888 1.00 0.00 H +HETATM 42 H20 UNL 1 1.713 1.369 -2.718 1.00 0.00 H +HETATM 43 H21 UNL 1 0.187 4.320 -0.538 1.00 0.00 H +CONECT 1 2 23 24 25 +CONECT 2 3 7 +CONECT 3 4 26 27 +CONECT 4 5 28 29 +CONECT 5 6 10 18 +CONECT 6 7 21 30 +CONECT 7 8 31 +CONECT 8 9 32 33 +CONECT 9 10 10 14 +CONECT 10 11 +CONECT 11 12 12 17 +CONECT 12 13 15 +CONECT 13 14 14 34 +CONECT 14 35 +CONECT 15 16 +CONECT 16 36 37 38 +CONECT 17 18 +CONECT 18 19 39 +CONECT 19 20 22 40 +CONECT 20 21 21 41 +CONECT 21 42 +CONECT 22 43 +END diff --git a/structures_3d/OROGSEYTTFOCAN-DNJOTXNNSA-N.sdf b/structures_3d/OROGSEYTTFOCAN-DNJOTXNNSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4eac57b55d4dcee7d1137ac0caf38cc7cf5f4d68 --- /dev/null +++ b/structures_3d/OROGSEYTTFOCAN-DNJOTXNNSA-N.sdf @@ -0,0 +1,95 @@ + + RDKit 3D + + 43 47 0 0 0 0 0 0 0 0999 V2000 + 3.9575 -1.5876 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6028 -1.0470 0.6666 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4497 -0.1172 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0300 0.4691 1.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4248 0.8284 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5448 0.9287 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1488 -0.5154 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1113 -1.5386 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2645 -1.3793 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5439 -0.2416 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8219 0.0949 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8889 -0.7604 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6209 -1.9570 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3248 -2.2544 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1055 -0.3469 0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1960 -1.2397 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8627 1.3635 1.0515 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6041 1.9725 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8768 2.6950 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0266 2.3396 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1045 1.5477 -1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7606 4.1126 -0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6980 -0.8088 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0294 -2.3577 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2280 -2.0702 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1758 0.7028 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6720 -0.6294 2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3904 -0.2353 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0998 1.3696 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3312 1.6042 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9964 -0.4722 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4648 -2.5666 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0291 -1.3829 -2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4080 -2.6751 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1658 -3.1673 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0833 -0.7752 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4016 -1.4073 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0214 -2.1859 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3156 2.7143 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9118 2.5151 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2374 2.7719 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7131 1.3695 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1869 4.3195 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 12 15 1 0 + 15 16 1 0 + 11 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 19 22 1 0 + 7 2 1 0 + 10 5 1 0 + 18 5 1 0 + 21 6 1 0 + 14 9 1 0 + 1 23 1 0 + 1 24 1 0 + 1 25 1 0 + 3 26 1 0 + 3 27 1 0 + 4 28 1 0 + 4 29 1 0 + 6 30 1 0 + 7 31 1 0 + 8 32 1 0 + 8 33 1 0 + 13 34 1 0 + 14 35 1 0 + 16 36 1 0 + 16 37 1 0 + 16 38 1 0 + 18 39 1 0 + 19 40 1 0 + 20 41 1 0 + 21 42 1 0 + 22 43 1 0 +M END diff --git a/structures_3d/OROGSEYTTFOCAN-DNJOTXNNSA-N.xyz b/structures_3d/OROGSEYTTFOCAN-DNJOTXNNSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..143993ee26f92b55718ecf1948789b838689a920 --- /dev/null +++ b/structures_3d/OROGSEYTTFOCAN-DNJOTXNNSA-N.xyz @@ -0,0 +1,45 @@ +43 + +C 3.957488 -1.587572 0.601168 +N 2.602758 -1.046963 0.666563 +C 2.449665 -0.117219 1.785331 +C 1.030040 0.469132 1.887920 +C 0.424831 0.828427 0.506043 +C 1.544802 0.928717 -0.533627 +C 2.148839 -0.515437 -0.648442 +C 1.111253 -1.538614 -1.217415 +C -0.264467 -1.379325 -0.625147 +C -0.543888 -0.241611 0.106929 +C -1.821895 0.094949 0.512994 +C -2.888854 -0.760380 0.310020 +C -2.620918 -1.957007 -0.373646 +C -1.324843 -2.254376 -0.856785 +O -4.105532 -0.346856 0.766402 +C -5.195985 -1.239691 0.591325 +O -1.862717 1.363483 1.051509 +C -0.604107 1.972532 0.579573 +C -0.876762 2.695042 -0.777111 +C 0.026556 2.339585 -1.925394 +C 1.104508 1.547652 -1.834418 +O -0.760563 4.112599 -0.599321 +H 4.697955 -0.808792 0.386864 +H 4.029381 -2.357662 -0.174864 +H 4.227971 -2.070222 1.546808 +H 3.175797 0.702755 1.704600 +H 2.672041 -0.629418 2.729883 +H 0.390387 -0.235318 2.436185 +H 1.099792 1.369628 2.511301 +H 2.331159 1.604223 -0.166689 +H 2.996350 -0.472208 -1.346457 +H 1.464820 -2.566614 -1.069065 +H 1.029117 -1.382873 -2.300836 +H -3.408002 -2.675091 -0.581424 +H -1.165803 -3.167308 -1.426043 +H -6.083329 -0.775152 1.032116 +H -5.401622 -1.407338 -0.471048 +H -5.021415 -2.185929 1.114227 +H -0.315630 2.714299 1.334265 +H -1.911777 2.515091 -1.090040 +H -0.237429 2.771872 -2.888470 +H 1.713081 1.369471 -2.718056 +H 0.186943 4.319520 -0.537727 diff --git a/structures_3d/ORRBEFRZPYDCAJ-UHFFFAOYSA-N.pdb b/structures_3d/ORRBEFRZPYDCAJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b9526d804f6be31fdcc97aa9d2d44811f6020b9a --- /dev/null +++ b/structures_3d/ORRBEFRZPYDCAJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,113 @@ +HETATM 1 C1 UNL 1 5.749 0.217 -0.483 1.00 0.00 C +HETATM 2 C2 UNL 1 5.091 -1.154 -0.477 1.00 0.00 C +HETATM 3 C3 UNL 1 4.522 -1.676 0.695 1.00 0.00 C +HETATM 4 C4 UNL 1 3.850 -2.907 0.684 1.00 0.00 C +HETATM 5 C5 UNL 1 3.727 -3.652 -0.499 1.00 0.00 C +HETATM 6 C6 UNL 1 2.930 -4.946 -0.529 1.00 0.00 C +HETATM 7 N1 UNL 1 1.472 -4.627 -0.444 1.00 0.00 N1+ +HETATM 8 C7 UNL 1 0.853 -4.064 -1.505 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.441 -3.554 -1.386 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.144 -3.638 -0.176 1.00 0.00 C +HETATM 11 C10 UNL 1 -0.511 -4.346 0.857 1.00 0.00 C +HETATM 12 C11 UNL 1 0.792 -4.835 0.706 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.442 -2.932 0.016 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.760 -2.310 1.232 1.00 0.00 C +HETATM 15 C14 UNL 1 -3.890 -1.499 1.353 1.00 0.00 C +HETATM 16 N2 UNL 1 -4.691 -1.269 0.289 1.00 0.00 N1+ +HETATM 17 C15 UNL 1 -5.749 -0.217 0.381 1.00 0.00 C +HETATM 18 C16 UNL 1 -5.091 1.154 0.375 1.00 0.00 C +HETATM 19 C17 UNL 1 -5.004 1.917 1.549 1.00 0.00 C +HETATM 20 C18 UNL 1 -4.332 3.149 1.561 1.00 0.00 C +HETATM 21 C19 UNL 1 -3.727 3.652 0.399 1.00 0.00 C +HETATM 22 C20 UNL 1 -2.930 4.946 0.430 1.00 0.00 C +HETATM 23 N3 UNL 1 -1.472 4.627 0.345 1.00 0.00 N1+ +HETATM 24 C21 UNL 1 -0.854 4.062 1.405 1.00 0.00 C +HETATM 25 C22 UNL 1 0.440 3.551 1.286 1.00 0.00 C +HETATM 26 C23 UNL 1 1.145 3.638 0.077 1.00 0.00 C +HETATM 27 C24 UNL 1 0.512 4.348 -0.955 1.00 0.00 C +HETATM 28 C25 UNL 1 -0.791 4.837 -0.804 1.00 0.00 C +HETATM 29 C26 UNL 1 2.442 2.932 -0.115 1.00 0.00 C +HETATM 30 C27 UNL 1 3.372 2.767 0.922 1.00 0.00 C +HETATM 31 C28 UNL 1 4.489 1.938 0.768 1.00 0.00 C +HETATM 32 N4 UNL 1 4.691 1.269 -0.390 1.00 0.00 N1+ +HETATM 33 C29 UNL 1 3.890 1.501 -1.455 1.00 0.00 C +HETATM 34 C30 UNL 1 2.760 2.312 -1.332 1.00 0.00 C +HETATM 35 C31 UNL 1 -3.847 2.906 -0.784 1.00 0.00 C +HETATM 36 C32 UNL 1 -4.519 1.675 -0.796 1.00 0.00 C +HETATM 37 C33 UNL 1 -4.490 -1.939 -0.868 1.00 0.00 C +HETATM 38 C34 UNL 1 -3.372 -2.769 -1.022 1.00 0.00 C +HETATM 39 C35 UNL 1 4.329 -3.148 -1.662 1.00 0.00 C +HETATM 40 C36 UNL 1 5.001 -1.916 -1.651 1.00 0.00 C +HETATM 41 H1 UNL 1 6.310 0.403 -1.405 1.00 0.00 H +HETATM 42 H2 UNL 1 6.437 0.323 0.362 1.00 0.00 H +HETATM 43 H3 UNL 1 4.606 -1.142 1.642 1.00 0.00 H +HETATM 44 H4 UNL 1 3.439 -3.280 1.623 1.00 0.00 H +HETATM 45 H5 UNL 1 3.085 -5.507 -1.458 1.00 0.00 H +HETATM 46 H6 UNL 1 3.207 -5.594 0.309 1.00 0.00 H +HETATM 47 H7 UNL 1 1.417 -3.979 -2.431 1.00 0.00 H +HETATM 48 H8 UNL 1 -0.866 -3.049 -2.253 1.00 0.00 H +HETATM 49 H9 UNL 1 -1.012 -4.515 1.810 1.00 0.00 H +HETATM 50 H10 UNL 1 1.304 -5.355 1.513 1.00 0.00 H +HETATM 51 H11 UNL 1 -2.111 -2.406 2.102 1.00 0.00 H +HETATM 52 H12 UNL 1 -4.130 -0.991 2.284 1.00 0.00 H +HETATM 53 H13 UNL 1 -6.436 -0.323 -0.465 1.00 0.00 H +HETATM 54 H14 UNL 1 -6.311 -0.403 1.303 1.00 0.00 H +HETATM 55 H15 UNL 1 -5.471 1.575 2.475 1.00 0.00 H +HETATM 56 H16 UNL 1 -4.304 3.713 2.495 1.00 0.00 H +HETATM 57 H17 UNL 1 -3.206 5.594 -0.409 1.00 0.00 H +HETATM 58 H18 UNL 1 -3.085 5.506 1.359 1.00 0.00 H +HETATM 59 H19 UNL 1 -1.419 3.975 2.330 1.00 0.00 H +HETATM 60 H20 UNL 1 0.865 3.045 2.152 1.00 0.00 H +HETATM 61 H21 UNL 1 1.014 4.519 -1.908 1.00 0.00 H +HETATM 62 H22 UNL 1 -1.302 5.359 -1.610 1.00 0.00 H +HETATM 63 H23 UNL 1 3.236 3.267 1.881 1.00 0.00 H +HETATM 64 H24 UNL 1 5.197 1.777 1.577 1.00 0.00 H +HETATM 65 H25 UNL 1 4.131 0.993 -2.386 1.00 0.00 H +HETATM 66 H26 UNL 1 2.112 2.408 -2.202 1.00 0.00 H +HETATM 67 H27 UNL 1 -3.434 3.278 -1.722 1.00 0.00 H +HETATM 68 H28 UNL 1 -4.601 1.140 -1.742 1.00 0.00 H +HETATM 69 H29 UNL 1 -5.198 -1.780 -1.678 1.00 0.00 H +HETATM 70 H30 UNL 1 -3.237 -3.269 -1.980 1.00 0.00 H +HETATM 71 H31 UNL 1 4.299 -3.711 -2.597 1.00 0.00 H +HETATM 72 H32 UNL 1 5.466 -1.574 -2.578 1.00 0.00 H +CONECT 1 2 32 41 42 +CONECT 2 3 40 40 +CONECT 3 4 4 43 +CONECT 4 5 44 +CONECT 5 6 39 39 +CONECT 6 7 45 46 +CONECT 7 8 8 12 +CONECT 8 9 47 +CONECT 9 10 10 48 +CONECT 10 11 13 +CONECT 11 12 12 49 +CONECT 12 50 +CONECT 13 14 14 38 +CONECT 14 15 51 +CONECT 15 16 16 52 +CONECT 16 17 37 +CONECT 17 18 53 54 +CONECT 18 19 36 36 +CONECT 19 20 20 55 +CONECT 20 21 56 +CONECT 21 22 35 35 +CONECT 22 23 57 58 +CONECT 23 24 24 28 +CONECT 24 25 59 +CONECT 25 26 26 60 +CONECT 26 27 29 +CONECT 27 28 28 61 +CONECT 28 62 +CONECT 29 30 30 34 +CONECT 30 31 63 +CONECT 31 32 32 64 +CONECT 32 33 +CONECT 33 34 34 65 +CONECT 34 66 +CONECT 35 36 67 +CONECT 36 68 +CONECT 37 38 38 69 +CONECT 38 70 +CONECT 39 40 71 +CONECT 40 72 +END diff --git a/structures_3d/ORRBEFRZPYDCAJ-UHFFFAOYSA-N.sdf b/structures_3d/ORRBEFRZPYDCAJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1a3fec4cd7341b29185dd3f051800acefbcbf954 --- /dev/null +++ b/structures_3d/ORRBEFRZPYDCAJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,156 @@ + + RDKit 3D + + 72 78 0 0 0 0 0 0 0 0999 V2000 + 5.7486 0.2172 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0905 -1.1537 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5218 -1.6757 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8497 -2.9071 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7272 -3.6516 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9303 -4.9463 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4725 -4.6269 -0.4438 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8532 -4.0643 -1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4411 -3.5537 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1445 -3.6382 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5112 -4.3455 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7923 -4.8348 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4417 -2.9318 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7597 -2.3102 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8902 -1.4995 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6909 -1.2693 0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7488 -0.2170 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0907 1.1538 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0043 1.9172 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3319 3.1489 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7271 3.6516 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9302 4.9463 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4723 4.6268 0.3446 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8538 4.0620 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4404 3.5513 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1446 3.6380 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5122 4.3475 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7913 4.8368 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4417 2.9318 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3716 2.7672 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4893 1.9376 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6908 1.2694 -0.3903 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8903 1.5008 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7599 2.3115 -1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8470 2.9063 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5192 1.6749 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4896 -1.9388 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3719 -2.7685 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3291 -3.1479 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0014 -1.9162 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3103 0.4028 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4367 0.3232 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6062 -1.1417 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4391 -3.2800 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0853 -5.5065 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2067 -5.5938 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4172 -3.9791 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8663 -3.0492 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0122 -4.5153 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3036 -5.3548 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1115 -2.4061 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1302 -0.9910 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4361 -0.3229 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3112 -0.4027 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4714 1.5754 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3044 3.7131 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2063 5.5941 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0853 5.5061 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4185 3.9751 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8649 3.0449 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0139 4.5191 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3019 5.3586 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2364 3.2669 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1974 1.7775 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1305 0.9934 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1118 2.4085 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4342 3.2784 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6014 1.1402 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1979 -1.7798 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2370 -3.2694 -1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2995 -3.7114 -2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4663 -1.5736 -2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 26 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 21 35 2 0 + 35 36 1 0 + 16 37 1 0 + 37 38 2 0 + 5 39 2 0 + 39 40 1 0 + 32 1 1 0 + 40 2 2 0 + 12 7 1 0 + 38 13 1 0 + 36 18 2 0 + 28 23 1 0 + 34 29 1 0 + 1 41 1 0 + 1 42 1 0 + 3 43 1 0 + 4 44 1 0 + 6 45 1 0 + 6 46 1 0 + 8 47 1 0 + 9 48 1 0 + 11 49 1 0 + 12 50 1 0 + 14 51 1 0 + 15 52 1 0 + 17 53 1 0 + 17 54 1 0 + 19 55 1 0 + 20 56 1 0 + 22 57 1 0 + 22 58 1 0 + 24 59 1 0 + 25 60 1 0 + 27 61 1 0 + 28 62 1 0 + 30 63 1 0 + 31 64 1 0 + 33 65 1 0 + 34 66 1 0 + 35 67 1 0 + 36 68 1 0 + 37 69 1 0 + 38 70 1 0 + 39 71 1 0 + 40 72 1 0 +M CHG 4 7 1 16 1 23 1 32 1 +M END diff --git a/structures_3d/ORRBEFRZPYDCAJ-UHFFFAOYSA-N.xyz b/structures_3d/ORRBEFRZPYDCAJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4f40eb5cd4695f9591ed9ff211297040745e4d91 --- /dev/null +++ b/structures_3d/ORRBEFRZPYDCAJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,74 @@ +72 + +C 5.748648 0.217206 -0.482955 +C 5.090542 -1.153654 -0.476831 +C 4.521773 -1.675714 0.695157 +C 3.849679 -2.907080 0.684112 +C 3.727191 -3.651553 -0.499244 +C 2.930316 -4.946336 -0.529331 +N 1.472453 -4.626903 -0.443789 +C 0.853193 -4.064289 -1.505355 +C -0.441133 -3.553676 -1.386322 +C -1.144474 -3.638185 -0.175978 +C -0.511234 -4.345519 0.856548 +C 0.792300 -4.834757 0.705954 +C -2.441686 -2.931786 0.015520 +C -2.759677 -2.310222 1.231783 +C -3.890192 -1.499471 1.353366 +N -4.690885 -1.269261 0.289016 +C -5.748811 -0.217049 0.380722 +C -5.090682 1.153800 0.375058 +C -5.004300 1.917219 1.549128 +C -4.331898 3.148926 1.560827 +C -3.727144 3.651584 0.398791 +C -2.930164 4.946305 0.429759 +N -1.472275 4.626835 0.344567 +C -0.853844 4.061989 1.405444 +C 0.440417 3.551293 1.286260 +C 1.144571 3.638035 0.076555 +C 0.512201 4.347543 -0.955011 +C -0.791296 4.836821 -0.804307 +C 2.441729 2.931750 -0.115420 +C 3.371604 2.767178 0.921730 +C 4.489288 1.937589 0.767558 +N 4.690772 1.269354 -0.390285 +C 3.890320 1.500795 -1.454561 +C 2.759871 2.311527 -1.332327 +C -3.847024 2.906263 -0.784313 +C -4.519187 1.674950 -0.796009 +C -4.489622 -1.938846 -0.868078 +C -3.371877 -2.768504 -1.021549 +C 4.329121 -3.147927 -1.662328 +C 5.001417 -1.916160 -1.651274 +H 6.310332 0.402838 -1.405437 +H 6.436687 0.323164 0.362358 +H 4.606203 -1.141733 1.641698 +H 3.439098 -3.279961 1.622503 +H 3.085332 -5.506546 -1.458332 +H 3.206713 -5.593822 0.309451 +H 1.417211 -3.979122 -2.430805 +H -0.866339 -3.049179 -2.252662 +H -1.012240 -4.515343 1.809737 +H 1.303595 -5.354811 1.512788 +H -2.111467 -2.406123 2.101542 +H -4.130233 -0.991017 2.283786 +H -6.436123 -0.322936 -0.465199 +H -6.311183 -0.402668 1.302777 +H -5.471396 1.575361 2.474580 +H -4.304375 3.713069 2.494901 +H -3.206301 5.594140 -0.408838 +H -3.085328 5.506057 1.359020 +H -1.418550 3.975089 2.330313 +H 0.864936 3.044940 2.151854 +H 1.013899 4.519106 -1.907524 +H -1.301934 5.358621 -1.610442 +H 3.236425 3.266933 1.881100 +H 5.197389 1.777460 1.577398 +H 4.130539 0.993379 -2.385501 +H 2.111819 2.408481 -2.202096 +H -3.434180 3.278407 -1.722009 +H -4.601412 1.140226 -1.742323 +H -5.197941 -1.779758 -1.677913 +H -3.236965 -3.269397 -1.980355 +H 4.299480 -3.711363 -2.596755 +H 5.466308 -1.573565 -2.577549 diff --git a/structures_3d/ORTQZVOHEJQUHG-UHFFFAOYSA-L.pdb b/structures_3d/ORTQZVOHEJQUHG-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a84abf137faff91959e3149d250f24ad1defeb7e --- /dev/null +++ b/structures_3d/ORTQZVOHEJQUHG-UHFFFAOYSA-L.pdb @@ -0,0 +1,6 @@ +HETATM 1 CL1 UNL 1 -1.658 0.089 0.000 1.00 0.00 CL +HETATM 2 CU1 UNL 1 -0.094 -0.308 0.000 1.00 0.00 CU +HETATM 3 CL2 UNL 1 1.752 -0.918 0.000 1.00 0.00 CL +CONECT 1 2 +CONECT 2 3 +END diff --git a/structures_3d/ORTQZVOHEJQUHG-UHFFFAOYSA-L.sdf b/structures_3d/ORTQZVOHEJQUHG-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fe13923dde61a23963a0efed8f7412a3d738cc5f --- /dev/null +++ b/structures_3d/ORTQZVOHEJQUHG-UHFFFAOYSA-L.sdf @@ -0,0 +1,10 @@ + + RDKit 3D + + 3 2 0 0 0 0 0 0 0 0999 V2000 + -1.6581 0.0888 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0937 -0.3083 0.0000 Cu 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7518 -0.9181 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 +M END diff --git a/structures_3d/ORTQZVOHEJQUHG-UHFFFAOYSA-L.xyz b/structures_3d/ORTQZVOHEJQUHG-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..608e98775833a48efabf70a015f43f841a21929f --- /dev/null +++ b/structures_3d/ORTQZVOHEJQUHG-UHFFFAOYSA-L.xyz @@ -0,0 +1,5 @@ +3 + +Cl -1.658063 0.088815 0.000000 +Cu -0.093690 -0.308279 0.000000 +Cl 1.751752 -0.918103 0.000000 diff --git a/structures_3d/OSIYIJPTADCXRB-UHFFFAOYSA-N.pdb b/structures_3d/OSIYIJPTADCXRB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d8f4fc7e058cc6c6762d3476a5be8d4a66905717 --- /dev/null +++ b/structures_3d/OSIYIJPTADCXRB-UHFFFAOYSA-N.pdb @@ -0,0 +1,330 @@ +HETATM 1 C1 UNL 1 1.455 -7.708 -4.148 1.00 0.00 C +HETATM 2 O1 UNL 1 1.557 -6.334 -3.789 1.00 0.00 O +HETATM 3 C2 UNL 1 2.611 -6.128 -2.841 1.00 0.00 C +HETATM 4 C3 UNL 1 2.747 -4.623 -2.494 1.00 0.00 C +HETATM 5 O2 UNL 1 1.537 -4.091 -1.933 1.00 0.00 O +HETATM 6 C4 UNL 1 1.276 -4.500 -0.585 1.00 0.00 C +HETATM 7 O3 UNL 1 -0.007 -4.013 -0.184 1.00 0.00 O +HETATM 8 C5 UNL 1 -1.031 -5.015 -0.054 1.00 0.00 C +HETATM 9 C6 UNL 1 -1.910 -4.641 1.166 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.590 -5.862 1.829 1.00 0.00 C +HETATM 11 O4 UNL 1 -1.605 -6.793 2.285 1.00 0.00 O +HETATM 12 C8 UNL 1 -2.209 -7.955 2.837 1.00 0.00 C +HETATM 13 O5 UNL 1 -2.871 -3.619 0.889 1.00 0.00 O +HETATM 14 C9 UNL 1 -3.700 -3.902 -0.237 1.00 0.00 C +HETATM 15 C10 UNL 1 -2.861 -3.983 -1.532 1.00 0.00 C +HETATM 16 C11 UNL 1 -1.835 -5.132 -1.366 1.00 0.00 C +HETATM 17 O6 UNL 1 -2.525 -6.403 -1.336 1.00 0.00 O +HETATM 18 C12 UNL 1 -2.736 -6.940 -2.636 1.00 0.00 C +HETATM 19 O7 UNL 1 -2.250 -2.714 -1.819 1.00 0.00 O +HETATM 20 C13 UNL 1 -1.673 -2.641 -3.119 1.00 0.00 C +HETATM 21 O8 UNL 1 -4.743 -2.916 -0.349 1.00 0.00 O +HETATM 22 C14 UNL 1 -5.919 -3.242 0.425 1.00 0.00 C +HETATM 23 C15 UNL 1 -5.763 -2.880 1.921 1.00 0.00 C +HETATM 24 C16 UNL 1 -6.650 -3.788 2.806 1.00 0.00 C +HETATM 25 O9 UNL 1 -6.324 -5.167 2.587 1.00 0.00 O +HETATM 26 C17 UNL 1 -7.191 -6.033 3.311 1.00 0.00 C +HETATM 27 O10 UNL 1 -6.009 -1.517 2.306 1.00 0.00 O +HETATM 28 C18 UNL 1 -6.679 -0.697 1.356 1.00 0.00 C +HETATM 29 C19 UNL 1 -7.775 -1.455 0.590 1.00 0.00 C +HETATM 30 C20 UNL 1 -7.156 -2.590 -0.242 1.00 0.00 C +HETATM 31 O11 UNL 1 -8.123 -3.665 -0.419 1.00 0.00 O +HETATM 32 C21 UNL 1 -9.164 -3.357 -1.339 1.00 0.00 C +HETATM 33 O12 UNL 1 -8.533 -0.605 -0.308 1.00 0.00 O +HETATM 34 C22 UNL 1 -9.452 0.254 0.356 1.00 0.00 C +HETATM 35 O13 UNL 1 -5.757 -0.091 0.461 1.00 0.00 O +HETATM 36 C23 UNL 1 -5.474 1.292 0.767 1.00 0.00 C +HETATM 37 C24 UNL 1 -4.371 1.424 1.842 1.00 0.00 C +HETATM 38 C25 UNL 1 -4.862 2.095 3.139 1.00 0.00 C +HETATM 39 O14 UNL 1 -5.551 3.318 2.851 1.00 0.00 O +HETATM 40 C26 UNL 1 -5.818 4.069 4.030 1.00 0.00 C +HETATM 41 O15 UNL 1 -3.188 2.081 1.352 1.00 0.00 O +HETATM 42 C27 UNL 1 -3.373 3.366 0.745 1.00 0.00 C +HETATM 43 C28 UNL 1 -4.634 3.444 -0.166 1.00 0.00 C +HETATM 44 C29 UNL 1 -5.077 2.015 -0.532 1.00 0.00 C +HETATM 45 O16 UNL 1 -6.255 2.080 -1.373 1.00 0.00 O +HETATM 46 C30 UNL 1 -6.139 1.198 -2.488 1.00 0.00 C +HETATM 47 O17 UNL 1 -4.403 4.246 -1.336 1.00 0.00 O +HETATM 48 C31 UNL 1 -5.476 5.123 -1.636 1.00 0.00 C +HETATM 49 O18 UNL 1 -2.174 3.641 -0.003 1.00 0.00 O +HETATM 50 C32 UNL 1 -1.560 4.908 0.329 1.00 0.00 C +HETATM 51 C33 UNL 1 -0.690 4.793 1.614 1.00 0.00 C +HETATM 52 O19 UNL 1 0.727 4.782 1.443 1.00 0.00 O +HETATM 53 C34 UNL 1 1.326 5.554 0.408 1.00 0.00 C +HETATM 54 O20 UNL 1 2.081 4.633 -0.394 1.00 0.00 O +HETATM 55 C35 UNL 1 3.346 5.122 -0.916 1.00 0.00 C +HETATM 56 C36 UNL 1 3.607 4.299 -2.209 1.00 0.00 C +HETATM 57 O21 UNL 1 4.811 3.526 -2.240 1.00 0.00 O +HETATM 58 C37 UNL 1 5.052 2.840 -1.017 1.00 0.00 C +HETATM 59 O22 UNL 1 3.940 2.039 -0.621 1.00 0.00 O +HETATM 60 C38 UNL 1 3.977 0.650 -0.991 1.00 0.00 C +HETATM 61 C39 UNL 1 5.033 -0.166 -0.206 1.00 0.00 C +HETATM 62 O23 UNL 1 4.959 -1.588 -0.474 1.00 0.00 O +HETATM 63 C40 UNL 1 4.352 -1.941 -1.721 1.00 0.00 C +HETATM 64 O24 UNL 1 4.771 -3.252 -2.086 1.00 0.00 O +HETATM 65 C41 UNL 1 4.003 -4.367 -1.620 1.00 0.00 C +HETATM 66 C42 UNL 1 3.746 -4.464 -0.097 1.00 0.00 C +HETATM 67 C43 UNL 1 2.366 -3.953 0.370 1.00 0.00 C +HETATM 68 O25 UNL 1 2.393 -2.522 0.436 1.00 0.00 O +HETATM 69 C44 UNL 1 1.488 -1.956 1.372 1.00 0.00 C +HETATM 70 O26 UNL 1 3.787 -5.873 0.253 1.00 0.00 O +HETATM 71 C45 UNL 1 5.077 -6.281 0.702 1.00 0.00 C +HETATM 72 C46 UNL 1 4.747 -0.945 -2.841 1.00 0.00 C +HETATM 73 O27 UNL 1 6.164 -0.687 -2.958 1.00 0.00 O +HETATM 74 C47 UNL 1 6.947 -1.826 -3.284 1.00 0.00 C +HETATM 75 C48 UNL 1 4.075 0.406 -2.529 1.00 0.00 C +HETATM 76 O28 UNL 1 2.732 0.420 -3.052 1.00 0.00 O +HETATM 77 C49 UNL 1 2.663 0.809 -4.415 1.00 0.00 C +HETATM 78 C50 UNL 1 4.912 0.032 1.316 1.00 0.00 C +HETATM 79 O29 UNL 1 6.211 0.129 1.906 1.00 0.00 O +HETATM 80 C51 UNL 1 6.726 -0.882 2.675 1.00 0.00 C +HETATM 81 C52 UNL 1 6.204 -2.183 2.704 1.00 0.00 C +HETATM 82 C53 UNL 1 6.776 -3.150 3.528 1.00 0.00 C +HETATM 83 C54 UNL 1 7.877 -2.829 4.312 1.00 0.00 C +HETATM 84 C55 UNL 1 8.429 -1.541 4.270 1.00 0.00 C +HETATM 85 C56 UNL 1 7.863 -0.544 3.441 1.00 0.00 C +HETATM 86 N1 UNL 1 8.409 0.699 3.389 1.00 0.00 N +HETATM 87 C57 UNL 1 9.513 0.962 4.123 1.00 0.00 C +HETATM 88 C58 UNL 1 10.119 0.046 4.957 1.00 0.00 C +HETATM 89 C59 UNL 1 9.557 -1.223 5.042 1.00 0.00 C +HETATM 90 C60 UNL 1 5.450 3.884 0.037 1.00 0.00 C +HETATM 91 O30 UNL 1 5.667 3.245 1.311 1.00 0.00 O +HETATM 92 C61 UNL 1 6.669 3.881 2.091 1.00 0.00 C +HETATM 93 C62 UNL 1 4.436 5.043 0.177 1.00 0.00 C +HETATM 94 O31 UNL 1 5.251 6.249 0.201 1.00 0.00 O +HETATM 95 C63 UNL 1 4.623 7.391 0.765 1.00 0.00 C +HETATM 96 C64 UNL 1 3.605 5.210 -3.450 1.00 0.00 C +HETATM 97 O32 UNL 1 4.576 6.256 -3.307 1.00 0.00 O +HETATM 98 C65 UNL 1 4.580 7.120 -4.439 1.00 0.00 C +HETATM 99 C66 UNL 1 0.326 6.355 -0.455 1.00 0.00 C +HETATM 100 O33 UNL 1 0.999 6.971 -1.567 1.00 0.00 O +HETATM 101 C67 UNL 1 0.516 8.271 -1.873 1.00 0.00 C +HETATM 102 C68 UNL 1 -0.758 5.376 -0.907 1.00 0.00 C +HETATM 103 O34 UNL 1 -1.672 6.060 -1.801 1.00 0.00 O +HETATM 104 C69 UNL 1 -1.972 5.269 -2.946 1.00 0.00 C +HETATM 105 C70 UNL 1 -1.017 5.872 2.665 1.00 0.00 C +HETATM 106 O35 UNL 1 -2.401 5.864 3.004 1.00 0.00 O +HETATM 107 C71 UNL 1 -2.686 6.739 4.084 1.00 0.00 C +HETATM 108 H1 UNL 1 1.213 -8.315 -3.267 1.00 0.00 H +HETATM 109 H2 UNL 1 2.388 -8.059 -4.605 1.00 0.00 H +HETATM 110 H3 UNL 1 0.649 -7.819 -4.877 1.00 0.00 H +HETATM 111 H4 UNL 1 2.403 -6.728 -1.952 1.00 0.00 H +HETATM 112 H5 UNL 1 3.549 -6.482 -3.284 1.00 0.00 H +HETATM 113 H6 UNL 1 2.865 -4.086 -3.444 1.00 0.00 H +HETATM 114 H7 UNL 1 1.293 -5.596 -0.537 1.00 0.00 H +HETATM 115 H8 UNL 1 -0.553 -5.978 0.171 1.00 0.00 H +HETATM 116 H9 UNL 1 -1.237 -4.212 1.923 1.00 0.00 H +HETATM 117 H10 UNL 1 -3.271 -6.366 1.133 1.00 0.00 H +HETATM 118 H11 UNL 1 -3.191 -5.521 2.682 1.00 0.00 H +HETATM 119 H12 UNL 1 -2.814 -8.467 2.081 1.00 0.00 H +HETATM 120 H13 UNL 1 -1.419 -8.634 3.160 1.00 0.00 H +HETATM 121 H14 UNL 1 -2.826 -7.693 3.701 1.00 0.00 H +HETATM 122 H15 UNL 1 -4.178 -4.878 -0.100 1.00 0.00 H +HETATM 123 H16 UNL 1 -3.562 -4.204 -2.346 1.00 0.00 H +HETATM 124 H17 UNL 1 -1.124 -5.134 -2.198 1.00 0.00 H +HETATM 125 H18 UNL 1 -1.778 -7.210 -3.092 1.00 0.00 H +HETATM 126 H19 UNL 1 -3.280 -6.243 -3.278 1.00 0.00 H +HETATM 127 H20 UNL 1 -3.337 -7.850 -2.528 1.00 0.00 H +HETATM 128 H21 UNL 1 -2.346 -3.042 -3.885 1.00 0.00 H +HETATM 129 H22 UNL 1 -1.475 -1.589 -3.345 1.00 0.00 H +HETATM 130 H23 UNL 1 -0.716 -3.169 -3.146 1.00 0.00 H +HETATM 131 H24 UNL 1 -6.056 -4.330 0.333 1.00 0.00 H +HETATM 132 H25 UNL 1 -4.736 -3.080 2.235 1.00 0.00 H +HETATM 133 H26 UNL 1 -7.711 -3.619 2.588 1.00 0.00 H +HETATM 134 H27 UNL 1 -6.494 -3.539 3.865 1.00 0.00 H +HETATM 135 H28 UNL 1 -7.044 -5.900 4.384 1.00 0.00 H +HETATM 136 H29 UNL 1 -6.942 -7.062 3.045 1.00 0.00 H +HETATM 137 H30 UNL 1 -8.232 -5.846 3.042 1.00 0.00 H +HETATM 138 H31 UNL 1 -7.173 0.069 1.956 1.00 0.00 H +HETATM 139 H32 UNL 1 -8.483 -1.904 1.302 1.00 0.00 H +HETATM 140 H33 UNL 1 -6.876 -2.228 -1.242 1.00 0.00 H +HETATM 141 H34 UNL 1 -9.862 -2.636 -0.906 1.00 0.00 H +HETATM 142 H35 UNL 1 -8.755 -3.001 -2.291 1.00 0.00 H +HETATM 143 H36 UNL 1 -9.720 -4.282 -1.526 1.00 0.00 H +HETATM 144 H37 UNL 1 -10.161 -0.331 0.956 1.00 0.00 H +HETATM 145 H38 UNL 1 -8.931 0.980 0.989 1.00 0.00 H +HETATM 146 H39 UNL 1 -10.018 0.807 -0.404 1.00 0.00 H +HETATM 147 H40 UNL 1 -6.410 1.749 1.110 1.00 0.00 H +HETATM 148 H41 UNL 1 -4.025 0.420 2.129 1.00 0.00 H +HETATM 149 H42 UNL 1 -5.559 1.430 3.660 1.00 0.00 H +HETATM 150 H43 UNL 1 -4.008 2.307 3.791 1.00 0.00 H +HETATM 151 H44 UNL 1 -6.375 4.968 3.742 1.00 0.00 H +HETATM 152 H45 UNL 1 -4.883 4.378 4.504 1.00 0.00 H +HETATM 153 H46 UNL 1 -6.425 3.489 4.731 1.00 0.00 H +HETATM 154 H47 UNL 1 -3.481 4.095 1.552 1.00 0.00 H +HETATM 155 H48 UNL 1 -5.440 3.911 0.416 1.00 0.00 H +HETATM 156 H49 UNL 1 -4.271 1.493 -1.061 1.00 0.00 H +HETATM 157 H50 UNL 1 -7.075 1.228 -3.054 1.00 0.00 H +HETATM 158 H51 UNL 1 -5.325 1.535 -3.142 1.00 0.00 H +HETATM 159 H52 UNL 1 -5.962 0.165 -2.167 1.00 0.00 H +HETATM 160 H53 UNL 1 -5.534 5.913 -0.881 1.00 0.00 H +HETATM 161 H54 UNL 1 -6.430 4.590 -1.695 1.00 0.00 H +HETATM 162 H55 UNL 1 -5.284 5.585 -2.606 1.00 0.00 H +HETATM 163 H56 UNL 1 -2.377 5.627 0.486 1.00 0.00 H +HETATM 164 H57 UNL 1 -0.926 3.831 2.087 1.00 0.00 H +HETATM 165 H58 UNL 1 2.014 6.254 0.892 1.00 0.00 H +HETATM 166 H59 UNL 1 3.193 6.163 -1.196 1.00 0.00 H +HETATM 167 H60 UNL 1 2.783 3.586 -2.359 1.00 0.00 H +HETATM 168 H61 UNL 1 5.925 2.196 -1.169 1.00 0.00 H +HETATM 169 H62 UNL 1 2.994 0.271 -0.668 1.00 0.00 H +HETATM 170 H63 UNL 1 6.041 0.145 -0.501 1.00 0.00 H +HETATM 171 H64 UNL 1 3.261 -1.931 -1.640 1.00 0.00 H +HETATM 172 H65 UNL 1 4.691 -5.186 -1.869 1.00 0.00 H +HETATM 173 H66 UNL 1 4.528 -3.935 0.452 1.00 0.00 H +HETATM 174 H67 UNL 1 2.169 -4.338 1.379 1.00 0.00 H +HETATM 175 H68 UNL 1 0.450 -2.243 1.190 1.00 0.00 H +HETATM 176 H69 UNL 1 1.783 -2.243 2.389 1.00 0.00 H +HETATM 177 H70 UNL 1 1.552 -0.866 1.297 1.00 0.00 H +HETATM 178 H71 UNL 1 5.244 -5.918 1.719 1.00 0.00 H +HETATM 179 H72 UNL 1 5.873 -5.928 0.038 1.00 0.00 H +HETATM 180 H73 UNL 1 5.094 -7.371 0.719 1.00 0.00 H +HETATM 181 H74 UNL 1 4.404 -1.341 -3.807 1.00 0.00 H +HETATM 182 H75 UNL 1 7.079 -2.476 -2.413 1.00 0.00 H +HETATM 183 H76 UNL 1 7.940 -1.478 -3.580 1.00 0.00 H +HETATM 184 H77 UNL 1 6.516 -2.378 -4.128 1.00 0.00 H +HETATM 185 H78 UNL 1 4.640 1.215 -3.003 1.00 0.00 H +HETATM 186 H79 UNL 1 1.629 0.666 -4.753 1.00 0.00 H +HETATM 187 H80 UNL 1 2.920 1.869 -4.518 1.00 0.00 H +HETATM 188 H81 UNL 1 3.323 0.198 -5.041 1.00 0.00 H +HETATM 189 H82 UNL 1 4.278 -0.729 1.792 1.00 0.00 H +HETATM 190 H83 UNL 1 4.409 0.974 1.546 1.00 0.00 H +HETATM 191 H84 UNL 1 5.368 -2.470 2.077 1.00 0.00 H +HETATM 192 H85 UNL 1 6.361 -4.155 3.550 1.00 0.00 H +HETATM 193 H86 UNL 1 8.311 -3.596 4.946 1.00 0.00 H +HETATM 194 H87 UNL 1 9.914 1.968 4.000 1.00 0.00 H +HETATM 195 H88 UNL 1 11.012 0.308 5.512 1.00 0.00 H +HETATM 196 H89 UNL 1 10.019 -1.970 5.684 1.00 0.00 H +HETATM 197 H90 UNL 1 6.410 4.298 -0.309 1.00 0.00 H +HETATM 198 H91 UNL 1 6.461 4.948 2.209 1.00 0.00 H +HETATM 199 H92 UNL 1 6.661 3.416 3.083 1.00 0.00 H +HETATM 200 H93 UNL 1 7.657 3.732 1.640 1.00 0.00 H +HETATM 201 H94 UNL 1 3.968 4.962 1.167 1.00 0.00 H +HETATM 202 H95 UNL 1 5.372 8.185 0.842 1.00 0.00 H +HETATM 203 H96 UNL 1 3.818 7.760 0.123 1.00 0.00 H +HETATM 204 H97 UNL 1 4.242 7.175 1.768 1.00 0.00 H +HETATM 205 H98 UNL 1 2.614 5.655 -3.579 1.00 0.00 H +HETATM 206 H99 UNL 1 3.855 4.619 -4.340 1.00 0.00 H +HETATM 207 HA0 UNL 1 5.327 7.899 -4.280 1.00 0.00 H +HETATM 208 HA1 UNL 1 3.601 7.595 -4.549 1.00 0.00 H +HETATM 209 HA2 UNL 1 4.835 6.564 -5.346 1.00 0.00 H +HETATM 210 HA3 UNL 1 -0.129 7.144 0.159 1.00 0.00 H +HETATM 211 HA4 UNL 1 1.032 8.631 -2.766 1.00 0.00 H +HETATM 212 HA5 UNL 1 -0.561 8.274 -2.071 1.00 0.00 H +HETATM 213 HA6 UNL 1 0.741 8.959 -1.051 1.00 0.00 H +HETATM 214 HA7 UNL 1 -0.304 4.524 -1.434 1.00 0.00 H +HETATM 215 HA8 UNL 1 -2.798 5.748 -3.481 1.00 0.00 H +HETATM 216 HA9 UNL 1 -1.100 5.235 -3.609 1.00 0.00 H +HETATM 217 HB0 UNL 1 -2.260 4.251 -2.674 1.00 0.00 H +HETATM 218 HB1 UNL 1 -0.418 5.686 3.565 1.00 0.00 H +HETATM 219 HB2 UNL 1 -0.745 6.866 2.296 1.00 0.00 H +HETATM 220 HB3 UNL 1 -3.767 6.744 4.262 1.00 0.00 H +HETATM 221 HB4 UNL 1 -2.369 7.760 3.848 1.00 0.00 H +HETATM 222 HB5 UNL 1 -2.188 6.393 4.995 1.00 0.00 H +CONECT 1 2 108 109 110 +CONECT 2 3 +CONECT 3 4 111 112 +CONECT 4 5 65 113 +CONECT 5 6 +CONECT 6 7 67 114 +CONECT 7 8 +CONECT 8 9 16 115 +CONECT 9 10 13 116 +CONECT 10 11 117 118 +CONECT 11 12 +CONECT 12 119 120 121 +CONECT 13 14 +CONECT 14 15 21 122 +CONECT 15 16 19 123 +CONECT 16 17 124 +CONECT 17 18 +CONECT 18 125 126 127 +CONECT 19 20 +CONECT 20 128 129 130 +CONECT 21 22 +CONECT 22 23 30 131 +CONECT 23 24 27 132 +CONECT 24 25 133 134 +CONECT 25 26 +CONECT 26 135 136 137 +CONECT 27 28 +CONECT 28 29 35 138 +CONECT 29 30 33 139 +CONECT 30 31 140 +CONECT 31 32 +CONECT 32 141 142 143 +CONECT 33 34 +CONECT 34 144 145 146 +CONECT 35 36 +CONECT 36 37 44 147 +CONECT 37 38 41 148 +CONECT 38 39 149 150 +CONECT 39 40 +CONECT 40 151 152 153 +CONECT 41 42 +CONECT 42 43 49 154 +CONECT 43 44 47 155 +CONECT 44 45 156 +CONECT 45 46 +CONECT 46 157 158 159 +CONECT 47 48 +CONECT 48 160 161 162 +CONECT 49 50 +CONECT 50 51 102 163 +CONECT 51 52 105 164 +CONECT 52 53 +CONECT 53 54 99 165 +CONECT 54 55 +CONECT 55 56 93 166 +CONECT 56 57 96 167 +CONECT 57 58 +CONECT 58 59 90 168 +CONECT 59 60 +CONECT 60 61 75 169 +CONECT 61 62 78 170 +CONECT 62 63 +CONECT 63 64 72 171 +CONECT 64 65 +CONECT 65 66 172 +CONECT 66 67 70 173 +CONECT 67 68 174 +CONECT 68 69 +CONECT 69 175 176 177 +CONECT 70 71 +CONECT 71 178 179 180 +CONECT 72 73 75 181 +CONECT 73 74 +CONECT 74 182 183 184 +CONECT 75 76 185 +CONECT 76 77 +CONECT 77 186 187 188 +CONECT 78 79 189 190 +CONECT 79 80 +CONECT 80 81 85 85 +CONECT 81 82 82 191 +CONECT 82 83 192 +CONECT 83 84 84 193 +CONECT 84 85 89 +CONECT 85 86 +CONECT 86 87 87 +CONECT 87 88 194 +CONECT 88 89 89 195 +CONECT 89 196 +CONECT 90 91 93 197 +CONECT 91 92 +CONECT 92 198 199 200 +CONECT 93 94 201 +CONECT 94 95 +CONECT 95 202 203 204 +CONECT 96 97 205 206 +CONECT 97 98 +CONECT 98 207 208 209 +CONECT 99 100 102 210 +CONECT 100 101 +CONECT 101 211 212 213 +CONECT 102 103 214 +CONECT 103 104 +CONECT 104 215 216 217 +CONECT 105 106 218 219 +CONECT 106 107 +CONECT 107 220 221 222 +END diff --git a/structures_3d/OSIYIJPTADCXRB-UHFFFAOYSA-N.sdf b/structures_3d/OSIYIJPTADCXRB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4b160d65f3e1bf3b6c002df97fe08f1739fe89b1 --- /dev/null +++ b/structures_3d/OSIYIJPTADCXRB-UHFFFAOYSA-N.sdf @@ -0,0 +1,458 @@ + + RDKit 3D + +222231 0 0 0 0 0 0 0 0999 V2000 + 1.4547 -7.7084 -4.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5572 -6.3335 -3.7891 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6108 -6.1276 -2.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7471 -4.6226 -2.4942 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5371 -4.0906 -1.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2759 -4.5000 -0.5850 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0069 -4.0128 -0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0310 -5.0152 -0.0544 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9102 -4.6414 1.1664 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.5898 -5.8615 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6048 -6.7929 2.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2087 -7.9552 2.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8711 -3.6186 0.8891 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7004 -3.9024 -0.2366 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.8613 -3.9826 -1.5318 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8351 -5.1322 -1.3663 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.5251 -6.4028 -1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7361 -6.9396 -2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2496 -2.7142 -1.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6733 -2.6406 -3.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7432 -2.9155 -0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9188 -3.2421 0.4248 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.7630 -2.8797 1.9209 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.6503 -3.7879 2.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3243 -5.1673 2.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1909 -6.0327 3.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0090 -1.5171 2.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6788 -0.6972 1.3565 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.7750 -1.4551 0.5904 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.1556 -2.5897 -0.2425 C 0 0 2 0 0 0 0 0 0 0 0 0 + -8.1235 -3.6647 -0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1636 -3.3568 -1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5330 -0.6047 -0.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4519 0.2537 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7567 -0.0908 0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4738 1.2923 0.7668 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3709 1.4236 1.8424 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.8623 2.0954 3.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5507 3.3183 2.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8175 4.0686 4.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1875 2.0805 1.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3727 3.3659 0.7452 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.6337 3.4439 -0.1659 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.0766 2.0154 -0.5318 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.2550 2.0795 -1.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1394 1.1977 -2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4031 4.2465 -1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4761 5.1227 -1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1739 3.6412 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5603 4.9078 0.3289 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6903 4.7930 1.6140 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7267 4.7817 1.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3261 5.5536 0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0811 4.6326 -0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3461 5.1217 -0.9160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.6065 4.2987 -2.2089 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.8115 3.5259 -2.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0518 2.8396 -1.0166 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.9404 2.0388 -0.6214 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9766 0.6498 -0.9906 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.0328 -0.1657 -0.2065 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.9594 -1.5883 -0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3523 -1.9412 -1.7208 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.7715 -3.2520 -2.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0025 -4.3674 -1.6204 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.7461 -4.4635 -0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3658 -3.9529 0.3705 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3931 -2.5215 0.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4884 -1.9562 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7874 -5.8733 0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0766 -6.2805 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7469 -0.9451 -2.8414 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1641 -0.6875 -2.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9467 -1.8265 -3.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0747 0.4064 -2.5287 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7325 0.4202 -3.0519 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6630 0.8089 -4.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9118 0.0317 1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2110 0.1293 1.9064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7261 -0.8822 2.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2041 -2.1832 2.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7764 -3.1498 3.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8768 -2.8289 4.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4293 -1.5408 4.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8633 -0.5445 3.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4087 0.6990 3.3894 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5135 0.9621 4.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1195 0.0461 4.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5567 -1.2228 5.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4500 3.8841 0.0373 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.6672 3.2445 1.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6692 3.8813 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4362 5.0431 0.1769 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2511 6.2491 0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6231 7.3911 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6048 5.2096 -3.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5756 6.2556 -3.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5795 7.1203 -4.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3265 6.3551 -0.4547 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9994 6.9706 -1.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5156 8.2713 -1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7584 5.3758 -0.9074 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6723 6.0599 -1.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9718 5.2687 -2.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0175 5.8717 2.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4008 5.8641 3.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6863 6.7387 4.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2134 -8.3152 -3.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3882 -8.0588 -4.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6489 -7.8194 -4.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4031 -6.7280 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5493 -6.4817 -3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8645 -4.0862 -3.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2933 -5.5955 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5526 -5.9782 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2373 -4.2124 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2714 -6.3657 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1906 -5.5214 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8143 -8.4671 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4186 -8.6336 3.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8263 -7.6929 3.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1776 -4.8783 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5619 -4.2035 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1238 -5.1341 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7776 -7.2103 -3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2803 -6.2430 -3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3366 -7.8498 -2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3464 -3.0416 -3.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4745 -1.5891 -3.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7164 -3.1685 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0555 -4.3296 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7362 -3.0803 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7111 -3.6188 2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4940 -3.5391 3.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0438 -5.8996 4.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9415 -7.0618 3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2321 -5.8459 3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1728 0.0694 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4830 -1.9039 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8765 -2.2284 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8622 -2.6363 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7553 -3.0008 -2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7198 -4.2824 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1611 -0.3309 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9308 0.9805 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0182 0.8075 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4104 1.7487 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0251 0.4202 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5592 1.4296 3.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0083 2.3073 3.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3747 4.9676 3.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8825 4.3785 4.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4250 3.4887 4.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4811 4.0946 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4398 3.9111 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2713 1.4929 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0750 1.2285 -3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3247 1.5349 -3.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9616 0.1650 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5343 5.9127 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4300 4.5898 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2839 5.5853 -2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3769 5.6269 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9255 3.8308 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0139 6.2545 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1932 6.1634 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7834 3.5864 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9252 2.1955 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9939 0.2713 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0405 0.1447 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2614 -1.9309 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6910 -5.1860 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5277 -3.9346 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1685 -4.3377 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4501 -2.2428 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7832 -2.2429 2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5524 -0.8656 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2437 -5.9178 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8729 -5.9284 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0945 -7.3712 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4039 -1.3407 -3.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0794 -2.4760 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9399 -1.4777 -3.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5164 -2.3779 -4.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6399 1.2146 -3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6291 0.6661 -4.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9196 1.8691 -4.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3232 0.1980 -5.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2780 -0.7286 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4092 0.9735 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3677 -2.4697 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3611 -4.1552 3.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3111 -3.5960 4.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9139 1.9682 3.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0124 0.3079 5.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0194 -1.9695 5.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4104 4.2979 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4606 4.9483 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6614 3.4162 3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6566 3.7319 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9678 4.9623 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3724 8.1846 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8179 7.7598 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2422 7.1749 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6137 5.6554 -3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8549 4.6185 -4.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3268 7.8986 -4.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6006 7.5948 -4.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8346 6.5636 -5.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1295 7.1436 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0321 8.6310 -2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5612 8.2737 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7414 8.9590 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3042 4.5238 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7985 5.7480 -3.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1004 5.2355 -3.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2603 4.2512 -2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4184 5.6862 3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7446 6.8660 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7666 6.7439 4.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3691 7.7597 3.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1885 6.3930 4.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 9 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 15 19 1 0 + 19 20 1 0 + 14 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 23 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 29 33 1 0 + 33 34 1 0 + 28 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 37 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 43 47 1 0 + 47 48 1 0 + 42 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 66 70 1 0 + 70 71 1 0 + 63 72 1 0 + 72 73 1 0 + 73 74 1 0 + 72 75 1 0 + 75 76 1 0 + 76 77 1 0 + 61 78 1 0 + 78 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 2 0 + 82 83 1 0 + 83 84 2 0 + 84 85 1 0 + 85 86 1 0 + 86 87 2 0 + 87 88 1 0 + 88 89 2 0 + 58 90 1 0 + 90 91 1 0 + 91 92 1 0 + 90 93 1 0 + 93 94 1 0 + 94 95 1 0 + 56 96 1 0 + 96 97 1 0 + 97 98 1 0 + 53 99 1 0 + 99100 1 0 +100101 1 0 + 99102 1 0 +102103 1 0 +103104 1 0 + 51105 1 0 +105106 1 0 +106107 1 0 + 65 4 1 0 + 85 80 2 0 + 67 6 1 0 + 89 84 1 0 + 16 8 1 0 + 30 22 1 0 + 44 36 1 0 +102 50 1 0 + 93 55 1 0 + 75 60 1 0 + 1108 1 0 + 1109 1 0 + 1110 1 0 + 3111 1 0 + 3112 1 0 + 4113 1 6 + 6114 1 6 + 8115 1 1 + 9116 1 1 + 10117 1 0 + 10118 1 0 + 12119 1 0 + 12120 1 0 + 12121 1 0 + 14122 1 1 + 15123 1 6 + 16124 1 6 + 18125 1 0 + 18126 1 0 + 18127 1 0 + 20128 1 0 + 20129 1 0 + 20130 1 0 + 22131 1 1 + 23132 1 1 + 24133 1 0 + 24134 1 0 + 26135 1 0 + 26136 1 0 + 26137 1 0 + 28138 1 1 + 29139 1 1 + 30140 1 6 + 32141 1 0 + 32142 1 0 + 32143 1 0 + 34144 1 0 + 34145 1 0 + 34146 1 0 + 36147 1 1 + 37148 1 1 + 38149 1 0 + 38150 1 0 + 40151 1 0 + 40152 1 0 + 40153 1 0 + 42154 1 1 + 43155 1 1 + 44156 1 6 + 46157 1 0 + 46158 1 0 + 46159 1 0 + 48160 1 0 + 48161 1 0 + 48162 1 0 + 50163 1 1 + 51164 1 1 + 53165 1 1 + 55166 1 6 + 56167 1 6 + 58168 1 6 + 60169 1 1 + 61170 1 6 + 63171 1 1 + 65172 1 6 + 66173 1 1 + 67174 1 1 + 69175 1 0 + 69176 1 0 + 69177 1 0 + 71178 1 0 + 71179 1 0 + 71180 1 0 + 72181 1 6 + 74182 1 0 + 74183 1 0 + 74184 1 0 + 75185 1 6 + 77186 1 0 + 77187 1 0 + 77188 1 0 + 78189 1 0 + 78190 1 0 + 81191 1 0 + 82192 1 0 + 83193 1 0 + 87194 1 0 + 88195 1 0 + 89196 1 0 + 90197 1 6 + 92198 1 0 + 92199 1 0 + 92200 1 0 + 93201 1 1 + 95202 1 0 + 95203 1 0 + 95204 1 0 + 96205 1 0 + 96206 1 0 + 98207 1 0 + 98208 1 0 + 98209 1 0 + 99210 1 1 +101211 1 0 +101212 1 0 +101213 1 0 +102214 1 6 +104215 1 0 +104216 1 0 +104217 1 0 +105218 1 0 +105219 1 0 +107220 1 0 +107221 1 0 +107222 1 0 +M END diff --git a/structures_3d/OSIYIJPTADCXRB-UHFFFAOYSA-N.xyz b/structures_3d/OSIYIJPTADCXRB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..aaeb5ffb4b4fd8fb5c6dd9bc85a075bbbff14b9c --- /dev/null +++ b/structures_3d/OSIYIJPTADCXRB-UHFFFAOYSA-N.xyz @@ -0,0 +1,224 @@ +222 + +C 1.454652 -7.708444 -4.148117 +O 1.557220 -6.333521 -3.789121 +C 2.610800 -6.127582 -2.841049 +C 2.747143 -4.622618 -2.494239 +O 1.537139 -4.090572 -1.932643 +C 1.275879 -4.500022 -0.585009 +O -0.006931 -4.012789 -0.184031 +C -1.031027 -5.015230 -0.054372 +C -1.910171 -4.641384 1.166363 +C -2.589800 -5.861509 1.828547 +O -1.604836 -6.792938 2.284733 +C -2.208669 -7.955240 2.836542 +O -2.871059 -3.618619 0.889143 +C -3.700357 -3.902434 -0.236614 +C -2.861324 -3.982587 -1.531759 +C -1.835099 -5.132155 -1.366323 +O -2.525120 -6.402787 -1.336030 +C -2.736133 -6.939574 -2.636178 +O -2.249594 -2.714227 -1.819196 +C -1.673305 -2.640630 -3.118519 +O -4.743234 -2.915508 -0.349387 +C -5.918761 -3.242098 0.424810 +C -5.762971 -2.879669 1.920945 +C -6.650329 -3.787888 2.806447 +O -6.324286 -5.167312 2.586720 +C -7.190912 -6.032679 3.310924 +O -6.009001 -1.517051 2.305813 +C -6.678822 -0.697151 1.356459 +C -7.775024 -1.455061 0.590434 +C -7.155618 -2.589696 -0.242497 +O -8.123480 -3.664726 -0.418641 +C -9.163614 -3.356798 -1.338874 +O -8.532968 -0.604742 -0.307906 +C -9.451851 0.253710 0.355782 +O -5.756731 -0.090846 0.461174 +C -5.473793 1.292325 0.766781 +C -4.370861 1.423617 1.842380 +C -4.862337 2.095398 3.139474 +O -5.550708 3.318346 2.850665 +C -5.817530 4.068560 4.029936 +O -3.187550 2.080509 1.352011 +C -3.372678 3.365926 0.745224 +C -4.633715 3.443868 -0.165859 +C -5.076580 2.015420 -0.531840 +O -6.255014 2.079517 -1.373115 +C -6.139412 1.197666 -2.487706 +O -4.403131 4.246464 -1.336225 +C -5.476149 5.122687 -1.635620 +O -2.173889 3.641187 -0.002696 +C -1.560280 4.907844 0.328896 +C -0.690350 4.792953 1.613989 +O 0.726661 4.781701 1.443069 +C 1.326050 5.553557 0.407703 +O 2.081057 4.632579 -0.393566 +C 3.346079 5.121680 -0.915964 +C 3.606541 4.298691 -2.208894 +O 4.811450 3.525945 -2.239551 +C 5.051836 2.839570 -1.016610 +O 3.940395 2.038792 -0.621441 +C 3.976597 0.649765 -0.990587 +C 5.032786 -0.165710 -0.206491 +O 4.959353 -1.588341 -0.474367 +C 4.352263 -1.941179 -1.720797 +O 4.771488 -3.252033 -2.085618 +C 4.002533 -4.367425 -1.620407 +C 3.746089 -4.463536 -0.097455 +C 2.365806 -3.952912 0.370487 +O 2.393084 -2.521540 0.435882 +C 1.488424 -1.956209 1.372192 +O 3.787441 -5.873321 0.252937 +C 5.076581 -6.280542 0.701871 +C 4.746863 -0.945093 -2.841446 +O 6.164146 -0.687482 -2.957885 +C 6.946706 -1.826463 -3.284263 +C 4.074725 0.406427 -2.528674 +O 2.732488 0.420227 -3.051852 +C 2.662977 0.808924 -4.414931 +C 4.911769 0.031698 1.316068 +O 6.210951 0.129319 1.906372 +C 6.726075 -0.882223 2.675050 +C 6.204141 -2.183182 2.704378 +C 6.776434 -3.149802 3.527992 +C 7.876796 -2.828939 4.312048 +C 8.429309 -1.540765 4.270100 +C 7.863250 -0.544462 3.441105 +N 8.408701 0.699014 3.389395 +C 9.513493 0.962110 4.122668 +C 10.119495 0.046123 4.957223 +C 9.556681 -1.222767 5.041757 +C 5.450038 3.884077 0.037293 +O 5.667155 3.244512 1.310586 +C 6.669182 3.881349 2.090807 +C 4.436231 5.043149 0.176892 +O 5.251088 6.249081 0.201276 +C 4.623132 7.391113 0.764622 +C 3.604793 5.209590 -3.449636 +O 4.575579 6.255589 -3.307145 +C 4.579518 7.120260 -4.438926 +C 0.326482 6.355138 -0.454742 +O 0.999351 6.970582 -1.567193 +C 0.515567 8.271329 -1.872634 +C -0.758364 5.375809 -0.907438 +O -1.672271 6.059927 -1.801213 +C -1.971844 5.268748 -2.945528 +C -1.017466 5.871669 2.665241 +O -2.400755 5.864089 3.004450 +C -2.686300 6.738699 4.083502 +H 1.213450 -8.315166 -3.266947 +H 2.388239 -8.058812 -4.604547 +H 0.648860 -7.819438 -4.877193 +H 2.403073 -6.727966 -1.951774 +H 3.549316 -6.481721 -3.284067 +H 2.864537 -4.086232 -3.444437 +H 1.293275 -5.595547 -0.536929 +H -0.552594 -5.978203 0.170869 +H -1.237309 -4.212354 1.923455 +H -3.271426 -6.365701 1.132952 +H -3.190555 -5.521438 2.682115 +H -2.814262 -8.467052 2.081091 +H -1.418611 -8.633647 3.159871 +H -2.826284 -7.692915 3.701402 +H -4.177602 -4.878331 -0.099574 +H -3.561925 -4.203545 -2.346020 +H -1.123760 -5.134126 -2.197916 +H -1.777638 -7.210318 -3.091718 +H -3.280284 -6.243037 -3.277655 +H -3.336636 -7.849795 -2.528313 +H -2.346373 -3.041647 -3.884833 +H -1.474542 -1.589101 -3.344763 +H -0.716365 -3.168532 -3.146462 +H -6.055550 -4.329568 0.332510 +H -4.736207 -3.080259 2.234811 +H -7.711095 -3.618827 2.588207 +H -6.493990 -3.539066 3.865441 +H -7.043776 -5.899621 4.384241 +H -6.941550 -7.061805 3.044680 +H -8.232093 -5.845942 3.042131 +H -7.172767 0.069388 1.955849 +H -8.483005 -1.903898 1.301805 +H -6.876496 -2.228366 -1.241860 +H -9.862205 -2.636312 -0.905880 +H -8.755311 -3.000772 -2.290635 +H -9.719806 -4.282444 -1.526407 +H -10.161084 -0.330858 0.956026 +H -8.930775 0.980487 0.988967 +H -10.018242 0.807472 -0.403521 +H -6.410355 1.748749 1.109770 +H -4.025109 0.420227 2.128647 +H -5.559163 1.429552 3.660167 +H -4.008316 2.307302 3.791413 +H -6.374683 4.967574 3.741954 +H -4.882538 4.378479 4.504296 +H -6.424985 3.488659 4.730590 +H -3.481126 4.094556 1.552371 +H -5.439777 3.911053 0.415739 +H -4.271265 1.492859 -1.060500 +H -7.075048 1.228486 -3.053998 +H -5.324725 1.534907 -3.142292 +H -5.961616 0.165019 -2.167112 +H -5.534291 5.912750 -0.880797 +H -6.429959 4.589811 -1.695362 +H -5.283917 5.585282 -2.605837 +H -2.376946 5.626913 0.486137 +H -0.925509 3.830832 2.087319 +H 2.013889 6.254456 0.891519 +H 3.193206 6.163387 -1.196085 +H 2.783437 3.586417 -2.359422 +H 5.925220 2.195517 -1.169389 +H 2.993941 0.271304 -0.668268 +H 6.040503 0.144740 -0.501453 +H 3.261421 -1.930916 -1.639682 +H 4.690969 -5.185951 -1.869337 +H 4.527748 -3.934622 0.451926 +H 2.168545 -4.337726 1.379239 +H 0.450145 -2.242835 1.190242 +H 1.783246 -2.242868 2.388867 +H 1.552435 -0.865599 1.296689 +H 5.243703 -5.917826 1.718504 +H 5.872888 -5.928357 0.038037 +H 5.094497 -7.371181 0.718546 +H 4.403858 -1.340708 -3.806717 +H 7.079428 -2.476009 -2.413383 +H 7.939869 -1.477674 -3.579852 +H 6.516389 -2.377938 -4.128223 +H 4.639925 1.214563 -3.003202 +H 1.629106 0.666113 -4.753281 +H 2.919553 1.869131 -4.517917 +H 3.323232 0.197982 -5.041110 +H 4.277978 -0.728616 1.792304 +H 4.409175 0.973544 1.545779 +H 5.367702 -2.469664 2.076801 +H 6.361136 -4.155152 3.549964 +H 8.311111 -3.596030 4.945949 +H 9.913918 1.968161 3.999775 +H 11.012377 0.307871 5.512471 +H 10.019362 -1.969539 5.684338 +H 6.410415 4.297850 -0.309407 +H 6.460559 4.948329 2.209293 +H 6.661367 3.416152 3.082889 +H 7.656606 3.731873 1.640445 +H 3.967779 4.962309 1.167283 +H 5.372396 8.184569 0.841998 +H 3.817860 7.759780 0.123442 +H 4.242186 7.174948 1.767763 +H 2.613741 5.655388 -3.579304 +H 3.854946 4.618510 -4.339570 +H 5.326753 7.898575 -4.280102 +H 3.600613 7.594776 -4.548711 +H 4.834647 6.563566 -5.346000 +H -0.129452 7.143563 0.159348 +H 1.032135 8.631007 -2.765645 +H -0.561161 8.273729 -2.071016 +H 0.741416 8.958995 -1.050521 +H -0.304183 4.523755 -1.433864 +H -2.798476 5.748049 -3.481099 +H -1.100354 5.235480 -3.608920 +H -2.260282 4.251241 -2.674090 +H -0.418392 5.686198 3.564736 +H -0.744611 6.866040 2.296494 +H -3.766605 6.743908 4.262237 +H -2.369097 7.759653 3.848197 +H -2.188480 6.392968 4.994678 diff --git a/structures_3d/OSKRTLAKFCXOKV-UHFFFAOYSA-N.pdb b/structures_3d/OSKRTLAKFCXOKV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7512398e2f211674f7577568fe7f2307eaa78efa --- /dev/null +++ b/structures_3d/OSKRTLAKFCXOKV-UHFFFAOYSA-N.pdb @@ -0,0 +1,169 @@ +HETATM 1 C1 UNL 1 1.585 2.820 4.331 1.00 0.00 C +HETATM 2 C2 UNL 1 1.227 1.960 3.134 1.00 0.00 C +HETATM 3 C3 UNL 1 1.540 2.666 1.820 1.00 0.00 C +HETATM 4 O1 UNL 1 1.161 1.792 0.747 1.00 0.00 O +HETATM 5 C4 UNL 1 1.270 2.443 -0.454 1.00 0.00 C +HETATM 6 C5 UNL 1 0.150 3.152 -0.928 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.213 3.049 -0.260 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.012 1.823 -0.680 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.379 1.685 -2.030 1.00 0.00 C +HETATM 10 C9 UNL 1 -3.064 0.559 -2.495 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.361 -0.457 -1.584 1.00 0.00 C +HETATM 12 C11 UNL 1 -3.008 -0.368 -0.225 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.395 0.818 0.232 1.00 0.00 C +HETATM 14 O2 UNL 1 -2.098 1.035 1.553 1.00 0.00 O +HETATM 15 C13 UNL 1 -3.250 1.095 2.400 1.00 0.00 C +HETATM 16 C14 UNL 1 -3.199 2.345 3.274 1.00 0.00 C +HETATM 17 C15 UNL 1 -3.760 3.567 2.567 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.273 -1.585 0.650 1.00 0.00 C +HETATM 19 C17 UNL 1 -2.045 -2.241 1.251 1.00 0.00 C +HETATM 20 C18 UNL 1 -1.999 -2.468 2.635 1.00 0.00 C +HETATM 21 C19 UNL 1 -0.870 -3.022 3.245 1.00 0.00 C +HETATM 22 C20 UNL 1 0.256 -3.286 2.455 1.00 0.00 C +HETATM 23 C21 UNL 1 0.265 -3.045 1.069 1.00 0.00 C +HETATM 24 C22 UNL 1 1.575 -3.131 0.290 1.00 0.00 C +HETATM 25 C23 UNL 1 2.500 -1.943 0.541 1.00 0.00 C +HETATM 26 C24 UNL 1 2.719 -0.905 -0.387 1.00 0.00 C +HETATM 27 C25 UNL 1 3.455 0.245 -0.023 1.00 0.00 C +HETATM 28 C26 UNL 1 3.632 1.440 -0.936 1.00 0.00 C +HETATM 29 C27 UNL 1 2.444 2.344 -1.220 1.00 0.00 C +HETATM 30 C28 UNL 1 2.534 3.140 -2.380 1.00 0.00 C +HETATM 31 C29 UNL 1 1.472 3.934 -2.825 1.00 0.00 C +HETATM 32 C30 UNL 1 0.280 3.917 -2.097 1.00 0.00 C +HETATM 33 P1 UNL 1 1.628 4.885 -4.286 1.00 0.00 P +HETATM 34 O3 UNL 1 2.240 6.250 -4.250 1.00 0.00 O +HETATM 35 O4 UNL 1 2.387 3.980 -5.377 1.00 0.00 O +HETATM 36 O5 UNL 1 0.181 4.956 -4.986 1.00 0.00 O +HETATM 37 C31 UNL 1 4.050 0.302 1.248 1.00 0.00 C +HETATM 38 C32 UNL 1 3.921 -0.749 2.158 1.00 0.00 C +HETATM 39 C33 UNL 1 3.148 -1.855 1.791 1.00 0.00 C +HETATM 40 P2 UNL 1 4.724 -0.655 3.715 1.00 0.00 P +HETATM 41 O6 UNL 1 4.720 0.628 4.483 1.00 0.00 O +HETATM 42 O7 UNL 1 4.219 -1.880 4.624 1.00 0.00 O +HETATM 43 O8 UNL 1 6.220 -1.178 3.439 1.00 0.00 O +HETATM 44 O9 UNL 1 2.434 -1.088 -1.717 1.00 0.00 O +HETATM 45 C34 UNL 1 1.102 -0.718 -2.081 1.00 0.00 C +HETATM 46 C35 UNL 1 1.117 -0.065 -3.462 1.00 0.00 C +HETATM 47 C36 UNL 1 1.391 -1.074 -4.569 1.00 0.00 C +HETATM 48 C37 UNL 1 -0.942 -2.643 0.475 1.00 0.00 C +HETATM 49 O10 UNL 1 -1.043 -2.655 -0.889 1.00 0.00 O +HETATM 50 C38 UNL 1 -1.760 -3.812 -1.350 1.00 0.00 C +HETATM 51 C39 UNL 1 -0.860 -4.612 -2.288 1.00 0.00 C +HETATM 52 C40 UNL 1 -1.610 -5.763 -2.938 1.00 0.00 C +HETATM 53 P3 UNL 1 -0.832 -3.359 4.964 1.00 0.00 P +HETATM 54 O11 UNL 1 -0.033 -4.502 5.503 1.00 0.00 O +HETATM 55 O12 UNL 1 -0.415 -2.007 5.721 1.00 0.00 O +HETATM 56 O13 UNL 1 -2.352 -3.485 5.477 1.00 0.00 O +HETATM 57 P4 UNL 1 -3.493 0.431 -4.188 1.00 0.00 P +HETATM 58 O14 UNL 1 -4.057 1.605 -4.926 1.00 0.00 O +HETATM 59 O15 UNL 1 -2.212 -0.138 -4.974 1.00 0.00 O +HETATM 60 O16 UNL 1 -4.474 -0.832 -4.365 1.00 0.00 O +HETATM 61 H1 UNL 1 2.636 3.122 4.298 1.00 0.00 H +HETATM 62 H2 UNL 1 1.415 2.268 5.261 1.00 0.00 H +HETATM 63 H3 UNL 1 0.969 3.725 4.359 1.00 0.00 H +HETATM 64 H4 UNL 1 0.162 1.703 3.165 1.00 0.00 H +HETATM 65 H5 UNL 1 1.767 1.010 3.184 1.00 0.00 H +HETATM 66 H6 UNL 1 0.985 3.612 1.769 1.00 0.00 H +HETATM 67 H7 UNL 1 2.612 2.892 1.758 1.00 0.00 H +HETATM 68 H8 UNL 1 -1.809 3.939 -0.506 1.00 0.00 H +HETATM 69 H9 UNL 1 -1.088 3.095 0.826 1.00 0.00 H +HETATM 70 H10 UNL 1 -2.118 2.460 -2.749 1.00 0.00 H +HETATM 71 H11 UNL 1 -3.856 -1.352 -1.955 1.00 0.00 H +HETATM 72 H12 UNL 1 -3.210 0.223 3.062 1.00 0.00 H +HETATM 73 H13 UNL 1 -4.199 1.052 1.848 1.00 0.00 H +HETATM 74 H14 UNL 1 -3.799 2.174 4.175 1.00 0.00 H +HETATM 75 H15 UNL 1 -2.169 2.550 3.590 1.00 0.00 H +HETATM 76 H16 UNL 1 -3.719 4.439 3.228 1.00 0.00 H +HETATM 77 H17 UNL 1 -4.808 3.408 2.291 1.00 0.00 H +HETATM 78 H18 UNL 1 -3.202 3.804 1.659 1.00 0.00 H +HETATM 79 H19 UNL 1 -3.985 -1.296 1.434 1.00 0.00 H +HETATM 80 H20 UNL 1 -3.811 -2.355 0.081 1.00 0.00 H +HETATM 81 H21 UNL 1 -2.856 -2.211 3.258 1.00 0.00 H +HETATM 82 H22 UNL 1 1.143 -3.677 2.948 1.00 0.00 H +HETATM 83 H23 UNL 1 1.392 -3.250 -0.781 1.00 0.00 H +HETATM 84 H24 UNL 1 2.098 -4.052 0.582 1.00 0.00 H +HETATM 85 H25 UNL 1 4.430 2.087 -0.546 1.00 0.00 H +HETATM 86 H26 UNL 1 4.016 1.048 -1.888 1.00 0.00 H +HETATM 87 H27 UNL 1 3.444 3.109 -2.979 1.00 0.00 H +HETATM 88 H28 UNL 1 -0.568 4.487 -2.471 1.00 0.00 H +HETATM 89 H29 UNL 1 2.678 4.504 -6.144 1.00 0.00 H +HETATM 90 H30 UNL 1 0.151 5.638 -5.678 1.00 0.00 H +HETATM 91 H31 UNL 1 4.622 1.181 1.547 1.00 0.00 H +HETATM 92 H32 UNL 1 3.049 -2.669 2.508 1.00 0.00 H +HETATM 93 H33 UNL 1 4.595 -1.790 5.521 1.00 0.00 H +HETATM 94 H34 UNL 1 6.281 -1.748 2.650 1.00 0.00 H +HETATM 95 H35 UNL 1 0.629 -0.064 -1.344 1.00 0.00 H +HETATM 96 H36 UNL 1 0.518 -1.632 -2.155 1.00 0.00 H +HETATM 97 H37 UNL 1 0.150 0.412 -3.648 1.00 0.00 H +HETATM 98 H38 UNL 1 1.890 0.707 -3.513 1.00 0.00 H +HETATM 99 H39 UNL 1 2.368 -1.551 -4.439 1.00 0.00 H +HETATM 100 H40 UNL 1 1.383 -0.578 -5.544 1.00 0.00 H +HETATM 101 H41 UNL 1 0.623 -1.855 -4.583 1.00 0.00 H +HETATM 102 H42 UNL 1 -2.119 -4.453 -0.532 1.00 0.00 H +HETATM 103 H43 UNL 1 -2.639 -3.453 -1.899 1.00 0.00 H +HETATM 104 H44 UNL 1 -0.004 -5.002 -1.729 1.00 0.00 H +HETATM 105 H45 UNL 1 -0.448 -3.949 -3.063 1.00 0.00 H +HETATM 106 H46 UNL 1 -2.440 -5.388 -3.546 1.00 0.00 H +HETATM 107 H47 UNL 1 -2.013 -6.448 -2.181 1.00 0.00 H +HETATM 108 H48 UNL 1 -0.940 -6.335 -3.591 1.00 0.00 H +HETATM 109 H49 UNL 1 -0.147 -2.172 6.641 1.00 0.00 H +HETATM 110 H50 UNL 1 -2.389 -3.874 6.369 1.00 0.00 H +HETATM 111 H51 UNL 1 -2.290 -0.024 -5.938 1.00 0.00 H +HETATM 112 H52 UNL 1 -4.914 -0.823 -5.234 1.00 0.00 H +CONECT 1 2 61 62 63 +CONECT 2 3 64 65 +CONECT 3 4 66 67 +CONECT 4 5 +CONECT 5 6 6 29 +CONECT 6 7 32 +CONECT 7 8 68 69 +CONECT 8 9 9 13 +CONECT 9 10 70 +CONECT 10 11 11 57 +CONECT 11 12 71 +CONECT 12 13 13 18 +CONECT 13 14 +CONECT 14 15 +CONECT 15 16 72 73 +CONECT 16 17 74 75 +CONECT 17 76 77 78 +CONECT 18 19 79 80 +CONECT 19 20 48 48 +CONECT 20 21 21 81 +CONECT 21 22 53 +CONECT 22 23 23 82 +CONECT 23 24 48 +CONECT 24 25 83 84 +CONECT 25 26 26 39 +CONECT 26 27 44 +CONECT 27 28 37 37 +CONECT 28 29 85 86 +CONECT 29 30 30 +CONECT 30 31 87 +CONECT 31 32 32 33 +CONECT 32 88 +CONECT 33 34 34 35 36 +CONECT 35 89 +CONECT 36 90 +CONECT 37 38 91 +CONECT 38 39 39 40 +CONECT 39 92 +CONECT 40 41 41 42 43 +CONECT 42 93 +CONECT 43 94 +CONECT 44 45 +CONECT 45 46 95 96 +CONECT 46 47 97 98 +CONECT 47 99 100 101 +CONECT 48 49 +CONECT 49 50 +CONECT 50 51 102 103 +CONECT 51 52 104 105 +CONECT 52 106 107 108 +CONECT 53 54 54 55 56 +CONECT 55 109 +CONECT 56 110 +CONECT 57 58 58 59 60 +CONECT 59 111 +CONECT 60 112 +END diff --git a/structures_3d/OSKRTLAKFCXOKV-UHFFFAOYSA-N.sdf b/structures_3d/OSKRTLAKFCXOKV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..688b79b997f9a4e9718c8016d1d37977c8569f4a --- /dev/null +++ b/structures_3d/OSKRTLAKFCXOKV-UHFFFAOYSA-N.sdf @@ -0,0 +1,233 @@ + + RDKit 3D + +112116 0 0 0 0 0 0 0 0999 V2000 + 1.5846 2.8204 4.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2267 1.9598 3.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5396 2.6665 1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1605 1.7919 0.7467 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2701 2.4430 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1497 3.1524 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2128 3.0486 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0117 1.8235 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3787 1.6846 -2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0640 0.5594 -2.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3610 -0.4571 -1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0083 -0.3683 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3950 0.8184 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0980 1.0352 1.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2502 1.0949 2.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1985 2.3449 3.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7596 3.5667 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2734 -1.5847 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0449 -2.2414 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9994 -2.4679 2.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8700 -3.0221 3.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2556 -3.2862 2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2651 -3.0449 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5754 -3.1305 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4997 -1.9430 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7187 -0.9049 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4549 0.2455 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6323 1.4402 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4440 2.3442 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5340 3.1398 -2.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4719 3.9342 -2.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2804 3.9169 -2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6283 4.8854 -4.2860 P 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2401 6.2500 -4.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3874 3.9805 -5.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1809 4.9561 -4.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0498 0.3024 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9209 -0.7490 2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1478 -1.8554 1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7235 -0.6549 3.7155 P 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7201 0.6277 4.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2186 -1.8804 4.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2203 -1.1781 3.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4340 -1.0875 -1.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1020 -0.7183 -2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1165 -0.0645 -3.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3907 -1.0743 -4.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9416 -2.6429 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0435 -2.6554 -0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7601 -3.8118 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8604 -4.6116 -2.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6098 -5.7627 -2.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8323 -3.3590 4.9638 P 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0335 -4.5023 5.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4150 -2.0071 5.7207 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3515 -3.4854 5.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4933 0.4312 -4.1883 P 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0565 1.6052 -4.9265 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2124 -0.1376 -4.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4741 -0.8324 -4.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6362 3.1215 4.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4152 2.2677 5.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9693 3.7250 4.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1623 1.7026 3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7675 1.0097 3.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9851 3.6125 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6117 2.8924 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8094 3.9388 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0879 3.0951 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1183 2.4604 -2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8563 -1.3519 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2101 0.2232 3.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1987 1.0517 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7988 2.1736 4.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1687 2.5496 3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7187 4.4385 3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8082 3.4081 2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2024 3.8040 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9845 -1.2960 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8113 -2.3546 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8561 -2.2109 3.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1432 -3.6766 2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3919 -3.2496 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0985 -4.0516 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4298 2.0872 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0160 1.0480 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4445 3.1093 -2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5678 4.4872 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6780 4.5038 -6.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1510 5.6380 -5.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6225 1.1806 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0489 -2.6687 2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5947 -1.7897 5.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2812 -1.7478 2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6286 -0.0635 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5180 -1.6316 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1500 0.4121 -3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8896 0.7070 -3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3677 -1.5507 -4.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3828 -0.5775 -5.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6229 -1.8549 -4.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1187 -4.4528 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6393 -3.4533 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0037 -5.0020 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4485 -3.9487 -3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4404 -5.3876 -3.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0133 -6.4479 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9399 -6.3346 -3.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1469 -2.1716 6.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3894 -3.8743 6.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2903 -0.0237 -5.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9143 -0.8229 -5.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 12 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 31 33 1 0 + 33 34 2 0 + 33 35 1 0 + 33 36 1 0 + 27 37 2 0 + 37 38 1 0 + 38 39 2 0 + 38 40 1 0 + 40 41 2 0 + 40 42 1 0 + 40 43 1 0 + 26 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 23 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 21 53 1 0 + 53 54 2 0 + 53 55 1 0 + 53 56 1 0 + 10 57 1 0 + 57 58 2 0 + 57 59 1 0 + 57 60 1 0 + 29 5 1 0 + 32 6 1 0 + 13 8 1 0 + 48 19 2 0 + 39 25 1 0 + 1 61 1 0 + 1 62 1 0 + 1 63 1 0 + 2 64 1 0 + 2 65 1 0 + 3 66 1 0 + 3 67 1 0 + 7 68 1 0 + 7 69 1 0 + 9 70 1 0 + 11 71 1 0 + 15 72 1 0 + 15 73 1 0 + 16 74 1 0 + 16 75 1 0 + 17 76 1 0 + 17 77 1 0 + 17 78 1 0 + 18 79 1 0 + 18 80 1 0 + 20 81 1 0 + 22 82 1 0 + 24 83 1 0 + 24 84 1 0 + 28 85 1 0 + 28 86 1 0 + 30 87 1 0 + 32 88 1 0 + 35 89 1 0 + 36 90 1 0 + 37 91 1 0 + 39 92 1 0 + 42 93 1 0 + 43 94 1 0 + 45 95 1 0 + 45 96 1 0 + 46 97 1 0 + 46 98 1 0 + 47 99 1 0 + 47100 1 0 + 47101 1 0 + 50102 1 0 + 50103 1 0 + 51104 1 0 + 51105 1 0 + 52106 1 0 + 52107 1 0 + 52108 1 0 + 55109 1 0 + 56110 1 0 + 59111 1 0 + 60112 1 0 +M END diff --git a/structures_3d/OSKRTLAKFCXOKV-UHFFFAOYSA-N.xyz b/structures_3d/OSKRTLAKFCXOKV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..35e0b082d831b1543bb73d4cbede47d1db752ae3 --- /dev/null +++ b/structures_3d/OSKRTLAKFCXOKV-UHFFFAOYSA-N.xyz @@ -0,0 +1,114 @@ +112 + +C 1.584590 2.820421 4.331492 +C 1.226711 1.959831 3.133885 +C 1.539588 2.666452 1.819788 +O 1.160505 1.791905 0.746717 +C 1.270061 2.442964 -0.453560 +C 0.149693 3.152442 -0.927670 +C -1.212775 3.048599 -0.259791 +C -2.011699 1.823475 -0.679869 +C -2.378725 1.684553 -2.029831 +C -3.063958 0.559421 -2.495198 +C -3.361005 -0.457130 -1.583882 +C -3.008331 -0.368269 -0.224677 +C -2.394950 0.818404 0.231780 +O -2.098030 1.035151 1.553412 +C -3.250203 1.094852 2.399980 +C -3.198542 2.344938 3.274219 +C -3.759639 3.566738 2.566913 +C -3.273410 -1.584711 0.650101 +C -2.044879 -2.241385 1.251088 +C -1.999422 -2.467888 2.634786 +C -0.870019 -3.022122 3.245147 +C 0.255634 -3.286193 2.455360 +C 0.265069 -3.044885 1.069160 +C 1.575365 -3.130526 0.289710 +C 2.499748 -1.942955 0.541416 +C 2.718722 -0.904943 -0.387361 +C 3.454889 0.245473 -0.022556 +C 3.632312 1.440217 -0.935670 +C 2.444044 2.344221 -1.220378 +C 2.534004 3.139835 -2.379859 +C 1.471891 3.934186 -2.825216 +C 0.280437 3.916867 -2.097144 +P 1.628255 4.885373 -4.286021 +O 2.240093 6.250018 -4.249552 +O 2.387424 3.980498 -5.376810 +O 0.180914 4.956075 -4.985928 +C 4.049845 0.302352 1.248340 +C 3.920851 -0.749047 2.157512 +C 3.147766 -1.855448 1.790827 +P 4.723509 -0.654941 3.715465 +O 4.720116 0.627700 4.483456 +O 4.218609 -1.880439 4.623601 +O 6.220311 -1.178054 3.438967 +O 2.434007 -1.087515 -1.717268 +C 1.102046 -0.718318 -2.080703 +C 1.116507 -0.064532 -3.461641 +C 1.390747 -1.074309 -4.569006 +C -0.941588 -2.642896 0.475269 +O -1.043454 -2.655409 -0.888866 +C -1.760060 -3.811825 -1.350476 +C -0.860397 -4.611633 -2.288172 +C -1.609751 -5.762725 -2.937979 +P -0.832334 -3.359012 4.963848 +O -0.033458 -4.502267 5.503344 +O -0.415034 -2.007122 5.720679 +O -2.351530 -3.485377 5.476906 +P -3.493347 0.431220 -4.188253 +O -4.056519 1.605154 -4.926499 +O -2.212380 -0.137632 -4.973807 +O -4.474106 -0.832388 -4.364971 +H 2.636208 3.121537 4.297536 +H 1.415173 2.267667 5.260744 +H 0.969303 3.725008 4.358746 +H 0.162335 1.702646 3.165339 +H 1.767488 1.009685 3.183874 +H 0.985070 3.612484 1.769486 +H 2.611687 2.892378 1.758484 +H -1.809365 3.938832 -0.505878 +H -1.087945 3.095069 0.825728 +H -2.118280 2.460398 -2.748789 +H -3.856347 -1.351901 -1.955148 +H -3.210079 0.223222 3.062433 +H -4.198695 1.051689 1.848156 +H -3.798793 2.173595 4.175417 +H -2.168707 2.549607 3.589981 +H -3.718717 4.438523 3.227811 +H -4.808212 3.408112 2.290652 +H -3.202355 3.803983 1.658958 +H -3.984518 -1.296004 1.433521 +H -3.811329 -2.354623 0.081075 +H -2.856090 -2.210949 3.257840 +H 1.143184 -3.676576 2.948041 +H 1.391911 -3.249630 -0.781437 +H 2.098491 -4.051649 0.582478 +H 4.429770 2.087191 -0.546397 +H 4.016016 1.048034 -1.887575 +H 3.444497 3.109276 -2.979296 +H -0.567820 4.487181 -2.470685 +H 2.678011 4.503828 -6.144365 +H 0.150973 5.637999 -5.678429 +H 4.622492 1.180577 1.547383 +H 3.048929 -2.668729 2.507553 +H 4.594660 -1.789692 5.521216 +H 6.281240 -1.747819 2.649894 +H 0.628618 -0.063507 -1.344343 +H 0.517955 -1.631564 -2.155116 +H 0.150015 0.412145 -3.647853 +H 1.889583 0.706994 -3.512560 +H 2.367709 -1.550672 -4.438813 +H 1.382814 -0.577544 -5.544441 +H 0.622950 -1.854894 -4.582872 +H -2.118675 -4.452837 -0.531705 +H -2.639335 -3.453307 -1.898923 +H -0.003680 -5.001994 -1.729181 +H -0.448475 -3.948676 -3.063015 +H -2.440393 -5.387589 -3.546437 +H -2.013252 -6.447924 -2.180614 +H -0.939864 -6.334577 -3.590891 +H -0.146921 -2.171605 6.640950 +H -2.389377 -3.874272 6.368787 +H -2.290266 -0.023697 -5.937984 +H -4.914307 -0.822864 -5.233886 diff --git a/structures_3d/OSNFKUVBJZDJIP-UHFFFAOYSA-N.pdb b/structures_3d/OSNFKUVBJZDJIP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6d9fc072a67ca9c3d8d29a7925cde02dcafb83d7 --- /dev/null +++ b/structures_3d/OSNFKUVBJZDJIP-UHFFFAOYSA-N.pdb @@ -0,0 +1,95 @@ +HETATM 1 C1 UNL 1 11.966 0.485 -0.606 1.00 0.00 C +HETATM 2 N1 UNL 1 10.514 0.389 -0.346 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 9.937 1.263 0.509 1.00 0.00 C +HETATM 4 C3 UNL 1 8.566 1.206 0.765 1.00 0.00 C +HETATM 5 C4 UNL 1 7.758 0.240 0.145 1.00 0.00 C +HETATM 6 C5 UNL 1 8.399 -0.647 -0.734 1.00 0.00 C +HETATM 7 C6 UNL 1 9.774 -0.553 -0.971 1.00 0.00 C +HETATM 8 C7 UNL 1 6.303 0.158 0.421 1.00 0.00 C +HETATM 9 C8 UNL 1 5.680 -1.060 0.723 1.00 0.00 C +HETATM 10 C9 UNL 1 4.318 -1.113 1.038 1.00 0.00 C +HETATM 11 N2 UNL 1 3.565 0.014 1.051 1.00 0.00 N1+ +HETATM 12 C10 UNL 1 4.131 1.208 0.749 1.00 0.00 C +HETATM 13 C11 UNL 1 5.488 1.298 0.426 1.00 0.00 C +HETATM 14 C12 UNL 1 2.151 -0.039 1.527 1.00 0.00 C +HETATM 15 C13 UNL 1 1.149 0.131 0.373 1.00 0.00 C +HETATM 16 C14 UNL 1 -0.291 0.255 0.913 1.00 0.00 C +HETATM 17 C15 UNL 1 -1.354 0.672 -0.124 1.00 0.00 C +HETATM 18 C16 UNL 1 -1.972 -0.477 -0.931 1.00 0.00 C +HETATM 19 N3 UNL 1 -3.463 -0.439 -0.810 1.00 0.00 N1+ +HETATM 20 C17 UNL 1 -4.086 -1.238 0.088 1.00 0.00 C +HETATM 21 C18 UNL 1 -5.477 -1.225 0.220 1.00 0.00 C +HETATM 22 C19 UNL 1 -6.256 -0.377 -0.575 1.00 0.00 C +HETATM 23 C20 UNL 1 -5.585 0.429 -1.502 1.00 0.00 C +HETATM 24 C21 UNL 1 -4.192 0.382 -1.609 1.00 0.00 C +HETATM 25 C22 UNL 1 -7.724 -0.334 -0.434 1.00 0.00 C +HETATM 26 C23 UNL 1 -8.539 -1.349 -0.952 1.00 0.00 C +HETATM 27 C24 UNL 1 -9.927 -1.280 -0.814 1.00 0.00 C +HETATM 28 N4 UNL 1 -10.503 -0.247 -0.158 1.00 0.00 N1+ +HETATM 29 C25 UNL 1 -9.746 0.735 0.375 1.00 0.00 C +HETATM 30 C26 UNL 1 -8.356 0.715 0.242 1.00 0.00 C +HETATM 31 C27 UNL 1 -11.974 -0.181 -0.014 1.00 0.00 C +HETATM 32 H1 UNL 1 12.321 -0.444 -1.058 1.00 0.00 H +HETATM 33 H2 UNL 1 12.122 1.329 -1.282 1.00 0.00 H +HETATM 34 H3 UNL 1 12.476 0.643 0.349 1.00 0.00 H +HETATM 35 H4 UNL 1 10.580 2.001 0.986 1.00 0.00 H +HETATM 36 H5 UNL 1 8.149 1.922 1.476 1.00 0.00 H +HETATM 37 H6 UNL 1 7.838 -1.418 -1.266 1.00 0.00 H +HETATM 38 H7 UNL 1 10.287 -1.223 -1.655 1.00 0.00 H +HETATM 39 H8 UNL 1 6.257 -1.985 0.757 1.00 0.00 H +HETATM 40 H9 UNL 1 3.841 -2.053 1.306 1.00 0.00 H +HETATM 41 H10 UNL 1 3.499 2.092 0.788 1.00 0.00 H +HETATM 42 H11 UNL 1 5.902 2.279 0.191 1.00 0.00 H +HETATM 43 H12 UNL 1 2.045 0.756 2.274 1.00 0.00 H +HETATM 44 H13 UNL 1 1.998 -0.999 2.033 1.00 0.00 H +HETATM 45 H14 UNL 1 1.399 1.031 -0.204 1.00 0.00 H +HETATM 46 H15 UNL 1 1.226 -0.715 -0.317 1.00 0.00 H +HETATM 47 H16 UNL 1 -0.590 -0.677 1.408 1.00 0.00 H +HETATM 48 H17 UNL 1 -0.287 1.030 1.694 1.00 0.00 H +HETATM 49 H18 UNL 1 -0.922 1.408 -0.816 1.00 0.00 H +HETATM 50 H19 UNL 1 -2.147 1.203 0.421 1.00 0.00 H +HETATM 51 H20 UNL 1 -1.736 -0.383 -1.998 1.00 0.00 H +HETATM 52 H21 UNL 1 -1.631 -1.462 -0.597 1.00 0.00 H +HETATM 53 H22 UNL 1 -3.467 -1.889 0.702 1.00 0.00 H +HETATM 54 H23 UNL 1 -5.943 -1.882 0.958 1.00 0.00 H +HETATM 55 H24 UNL 1 -6.146 1.100 -2.156 1.00 0.00 H +HETATM 56 H25 UNL 1 -3.653 0.996 -2.326 1.00 0.00 H +HETATM 57 H26 UNL 1 -8.107 -2.195 -1.486 1.00 0.00 H +HETATM 58 H27 UNL 1 -10.577 -2.055 -1.219 1.00 0.00 H +HETATM 59 H28 UNL 1 -10.263 1.536 0.903 1.00 0.00 H +HETATM 60 H29 UNL 1 -7.775 1.521 0.685 1.00 0.00 H +HETATM 61 H30 UNL 1 -12.417 -1.137 -0.298 1.00 0.00 H +HETATM 62 H31 UNL 1 -12.332 0.618 -0.667 1.00 0.00 H +HETATM 63 H32 UNL 1 -12.202 0.031 1.036 1.00 0.00 H +CONECT 1 2 32 33 34 +CONECT 2 3 3 7 +CONECT 3 4 35 +CONECT 4 5 5 36 +CONECT 5 6 8 +CONECT 6 7 7 37 +CONECT 7 38 +CONECT 8 9 9 13 +CONECT 9 10 39 +CONECT 10 11 11 40 +CONECT 11 12 14 +CONECT 12 13 13 41 +CONECT 13 42 +CONECT 14 15 43 44 +CONECT 15 16 45 46 +CONECT 16 17 47 48 +CONECT 17 18 49 50 +CONECT 18 19 51 52 +CONECT 19 20 20 24 +CONECT 20 21 53 +CONECT 21 22 22 54 +CONECT 22 23 25 +CONECT 23 24 24 55 +CONECT 24 56 +CONECT 25 26 26 30 +CONECT 26 27 57 +CONECT 27 28 28 58 +CONECT 28 29 31 +CONECT 29 30 30 59 +CONECT 30 60 +CONECT 31 61 62 63 +END diff --git a/structures_3d/OSNFKUVBJZDJIP-UHFFFAOYSA-N.sdf b/structures_3d/OSNFKUVBJZDJIP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9bb56736bad1a36cee4f6c47b3d0313b31a30655 --- /dev/null +++ b/structures_3d/OSNFKUVBJZDJIP-UHFFFAOYSA-N.sdf @@ -0,0 +1,135 @@ + + RDKit 3D + + 63 66 0 0 0 0 0 0 0 0999 V2000 + 11.9664 0.4847 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5145 0.3888 -0.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9374 1.2627 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5656 1.2062 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7584 0.2403 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3992 -0.6466 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7743 -0.5526 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3027 0.1581 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6795 -1.0601 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3184 -1.1134 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5653 0.0139 1.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1309 1.2081 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4876 1.2978 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1509 -0.0391 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1487 0.1314 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2909 0.2551 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3539 0.6723 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9720 -0.4765 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4630 -0.4387 -0.8104 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0864 -1.2384 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4767 -1.2249 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2563 -0.3773 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5854 0.4292 -1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1916 0.3817 -1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7235 -0.3345 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5386 -1.3491 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9273 -1.2795 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5030 -0.2467 -0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7465 0.7354 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3560 0.7149 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9736 -0.1813 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3210 -0.4442 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1220 1.3294 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4760 0.6428 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5796 2.0006 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1492 1.9218 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8376 -1.4176 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2874 -1.2228 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2570 -1.9848 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8414 -2.0533 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4989 2.0924 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9022 2.2786 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0447 0.7561 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9983 -0.9990 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3989 1.0306 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2258 -0.7153 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5901 -0.6770 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2869 1.0301 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9224 1.4078 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1471 1.2028 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7360 -0.3831 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6308 -1.4619 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4668 -1.8887 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9430 -1.8824 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1456 1.1004 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6527 0.9956 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1072 -2.1948 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5766 -2.0547 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2632 1.5356 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7753 1.5209 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4173 -1.1373 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3323 0.6184 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2018 0.0311 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 11 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 22 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 28 31 1 0 + 7 2 1 0 + 13 8 1 0 + 24 19 1 0 + 30 25 1 0 + 1 32 1 0 + 1 33 1 0 + 1 34 1 0 + 3 35 1 0 + 4 36 1 0 + 6 37 1 0 + 7 38 1 0 + 9 39 1 0 + 10 40 1 0 + 12 41 1 0 + 13 42 1 0 + 14 43 1 0 + 14 44 1 0 + 15 45 1 0 + 15 46 1 0 + 16 47 1 0 + 16 48 1 0 + 17 49 1 0 + 17 50 1 0 + 18 51 1 0 + 18 52 1 0 + 20 53 1 0 + 21 54 1 0 + 23 55 1 0 + 24 56 1 0 + 26 57 1 0 + 27 58 1 0 + 29 59 1 0 + 30 60 1 0 + 31 61 1 0 + 31 62 1 0 + 31 63 1 0 +M CHG 4 2 1 11 1 19 1 28 1 +M END diff --git a/structures_3d/OSNFKUVBJZDJIP-UHFFFAOYSA-N.xyz b/structures_3d/OSNFKUVBJZDJIP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f821c39c041b66aac5cd68e6cc80aad66cb70247 --- /dev/null +++ b/structures_3d/OSNFKUVBJZDJIP-UHFFFAOYSA-N.xyz @@ -0,0 +1,65 @@ +63 + +C 11.966389 0.484661 -0.605729 +N 10.514473 0.388753 -0.346036 +C 9.937376 1.262706 0.509368 +C 8.565550 1.206216 0.765435 +C 7.758431 0.240286 0.145444 +C 8.399235 -0.646611 -0.734064 +C 9.774336 -0.552600 -0.970822 +C 6.302749 0.158063 0.421384 +C 5.679521 -1.060141 0.723393 +C 4.318398 -1.113413 1.037840 +N 3.565305 0.013855 1.050958 +C 4.130906 1.208102 0.748717 +C 5.487588 1.297836 0.426446 +C 2.150949 -0.039070 1.526750 +C 1.148724 0.131404 0.372874 +C -0.290927 0.255136 0.913453 +C -1.353897 0.672336 -0.123849 +C -1.972039 -0.476549 -0.931337 +N -3.462958 -0.438667 -0.810362 +C -4.086369 -1.238423 0.088061 +C -5.476720 -1.224893 0.219615 +C -6.256285 -0.377268 -0.575178 +C -5.585352 0.429230 -1.502005 +C -4.191574 0.381679 -1.608999 +C -7.723535 -0.334453 -0.434109 +C -8.538596 -1.349114 -0.951829 +C -9.927349 -1.279501 -0.813785 +N -10.502959 -0.246653 -0.158347 +C -9.746491 0.735351 0.375191 +C -8.355959 0.714934 0.242036 +C -11.973558 -0.181308 -0.014074 +H 12.321049 -0.444183 -1.058194 +H 12.121953 1.329412 -1.281930 +H 12.476013 0.642822 0.348545 +H 10.579570 2.000641 0.985829 +H 8.149222 1.921839 1.475684 +H 7.837603 -1.417591 -1.265653 +H 10.287352 -1.222822 -1.655162 +H 6.257013 -1.984793 0.756791 +H 3.841396 -2.053306 1.305890 +H 3.498894 2.092429 0.788050 +H 5.902176 2.278647 0.190532 +H 2.044716 0.756078 2.274391 +H 1.998292 -0.999045 2.032587 +H 1.398934 1.030557 -0.204057 +H 1.225779 -0.715334 -0.317496 +H -0.590128 -0.676974 1.408336 +H -0.286876 1.030061 1.693596 +H -0.922431 1.407817 -0.816201 +H -2.147093 1.202810 0.421096 +H -1.736016 -0.383050 -1.997903 +H -1.630803 -1.461939 -0.597227 +H -3.466807 -1.888702 0.701997 +H -5.943030 -1.882362 0.957861 +H -6.145637 1.100384 -2.155670 +H -3.652735 0.995587 -2.325522 +H -8.107228 -2.194782 -1.486274 +H -10.576638 -2.054699 -1.219228 +H -10.263193 1.535594 0.902699 +H -7.775308 1.520917 0.685281 +H -12.417289 -1.137349 -0.298213 +H -12.332284 0.618392 -0.667489 +H -12.201829 0.031060 1.035654 diff --git a/structures_3d/OTCCIMWXFLJLIA-BYPYZUCNSA-N.pdb b/structures_3d/OTCCIMWXFLJLIA-BYPYZUCNSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4890b1a2eadd01c12602c1c74ba89d83da497ab1 --- /dev/null +++ b/structures_3d/OTCCIMWXFLJLIA-BYPYZUCNSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 1.883 -0.724 -0.367 1.00 0.00 C +HETATM 2 C2 UNL 1 3.339 -0.404 -0.165 1.00 0.00 C +HETATM 3 O1 UNL 1 1.506 -1.804 -0.807 1.00 0.00 O +HETATM 4 N1 UNL 1 1.026 0.289 -0.023 1.00 0.00 N +HETATM 5 C3 UNL 1 -0.423 0.197 -0.257 1.00 0.00 C +HETATM 6 C4 UNL 1 -1.090 -0.690 0.788 1.00 0.00 C +HETATM 7 C5 UNL 1 -2.539 -0.946 0.492 1.00 0.00 C +HETATM 8 O2 UNL 1 -3.432 -0.989 1.323 1.00 0.00 O +HETATM 9 O3 UNL 1 -2.796 -1.210 -0.800 1.00 0.00 O +HETATM 10 C6 UNL 1 -1.032 1.604 -0.210 1.00 0.00 C +HETATM 11 O4 UNL 1 -2.209 1.896 -0.344 1.00 0.00 O +HETATM 12 O5 UNL 1 -0.121 2.583 0.011 1.00 0.00 O +HETATM 13 H1 UNL 1 3.475 0.525 0.396 1.00 0.00 H +HETATM 14 H2 UNL 1 3.809 -1.216 0.398 1.00 0.00 H +HETATM 15 H3 UNL 1 3.822 -0.302 -1.140 1.00 0.00 H +HETATM 16 H4 UNL 1 1.391 1.221 0.156 1.00 0.00 H +HETATM 17 H5 UNL 1 -0.558 -0.184 -1.276 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.596 -1.664 0.865 1.00 0.00 H +HETATM 19 H7 UNL 1 -1.028 -0.214 1.775 1.00 0.00 H +HETATM 20 H8 UNL 1 -3.764 -1.369 -0.824 1.00 0.00 H +HETATM 21 H9 UNL 1 -0.662 3.403 0.008 1.00 0.00 H +CONECT 1 2 3 3 4 +CONECT 2 13 14 15 +CONECT 4 5 16 +CONECT 5 6 10 17 +CONECT 6 7 18 19 +CONECT 7 8 8 9 +CONECT 9 20 +CONECT 10 11 11 12 +CONECT 12 21 +END diff --git a/structures_3d/OTCCIMWXFLJLIA-BYPYZUCNSA-N.sdf b/structures_3d/OTCCIMWXFLJLIA-BYPYZUCNSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a7074fefc537e1935c697c07c01acf75e9f49a81 --- /dev/null +++ b/structures_3d/OTCCIMWXFLJLIA-BYPYZUCNSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 21 20 0 0 0 0 0 0 0 0999 V2000 + 1.8834 -0.7242 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3394 -0.4039 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5056 -1.8044 -0.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0260 0.2891 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4228 0.1971 -0.2575 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0903 -0.6898 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5393 -0.9456 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4322 -0.9891 1.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7960 -1.2101 -0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0322 1.6039 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2090 1.8960 -0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1209 2.5828 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4749 0.5251 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8088 -1.2156 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8218 -0.3025 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3910 1.2205 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5577 -0.1843 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5960 -1.6644 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0285 -0.2137 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7637 -1.3695 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6624 3.4025 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 5 10 1 0 + 10 11 2 0 + 10 12 1 0 + 2 13 1 0 + 2 14 1 0 + 2 15 1 0 + 4 16 1 0 + 5 17 1 6 + 6 18 1 0 + 6 19 1 0 + 9 20 1 0 + 12 21 1 0 +M END diff --git a/structures_3d/OTCCIMWXFLJLIA-BYPYZUCNSA-N.xyz b/structures_3d/OTCCIMWXFLJLIA-BYPYZUCNSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7526ad861df1a1c85a1f94f00130a079c76afe46 --- /dev/null +++ b/structures_3d/OTCCIMWXFLJLIA-BYPYZUCNSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C 1.883434 -0.724209 -0.366996 +C 3.339364 -0.403866 -0.164826 +O 1.505598 -1.804386 -0.806970 +N 1.025961 0.289060 -0.023091 +C -0.422795 0.197126 -0.257479 +C -1.090344 -0.689848 0.788298 +C -2.539339 -0.945586 0.492390 +O -3.432238 -0.989082 1.323401 +O -2.795958 -1.210139 -0.799514 +C -1.032156 1.603934 -0.209529 +O -2.208950 1.895993 -0.343926 +O -0.120853 2.582754 0.011202 +H 3.474871 0.525102 0.395969 +H 3.808786 -1.215554 0.397730 +H 3.821816 -0.302465 -1.140436 +H 1.391024 1.220502 0.155993 +H -0.557699 -0.184255 -1.276040 +H -0.596004 -1.664358 0.864797 +H -1.028477 -0.213746 1.774949 +H -3.763667 -1.369491 -0.823959 +H -0.662375 3.402515 0.008036 diff --git a/structures_3d/OTMSDBZUPAUEDD-UHFFFAOYSA-N.pdb b/structures_3d/OTMSDBZUPAUEDD-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e204e3646174efdada96768d4c3f9fce8c9e735 --- /dev/null +++ b/structures_3d/OTMSDBZUPAUEDD-UHFFFAOYSA-N.pdb @@ -0,0 +1,11 @@ +HETATM 1 C1 UNL 1 -0.756 0.007 -0.017 1.00 0.00 C +HETATM 2 C2 UNL 1 0.756 -0.007 0.017 1.00 0.00 C +HETATM 3 H1 UNL 1 -1.163 -0.100 0.993 1.00 0.00 H +HETATM 4 H2 UNL 1 -1.122 0.948 -0.438 1.00 0.00 H +HETATM 5 H3 UNL 1 -1.135 -0.816 -0.630 1.00 0.00 H +HETATM 6 H4 UNL 1 1.135 0.816 0.630 1.00 0.00 H +HETATM 7 H5 UNL 1 1.163 0.100 -0.993 1.00 0.00 H +HETATM 8 H6 UNL 1 1.122 -0.948 0.438 1.00 0.00 H +CONECT 1 2 3 4 5 +CONECT 2 6 7 8 +END diff --git a/structures_3d/OTMSDBZUPAUEDD-UHFFFAOYSA-N.sdf b/structures_3d/OTMSDBZUPAUEDD-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f7f4499312a0648df189e72b5806a3a852618e24 --- /dev/null +++ b/structures_3d/OTMSDBZUPAUEDD-UHFFFAOYSA-N.sdf @@ -0,0 +1,20 @@ + + RDKit 3D + + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.7558 0.0071 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7558 -0.0071 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1634 -0.1004 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1223 0.9481 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1346 -0.8156 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1346 0.8156 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1634 0.1004 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1223 -0.9481 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 2 6 1 0 + 2 7 1 0 + 2 8 1 0 +M END diff --git a/structures_3d/OTMSDBZUPAUEDD-UHFFFAOYSA-N.xyz b/structures_3d/OTMSDBZUPAUEDD-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ca3640e10d7519ed9d9995f9006972fa81884b72 --- /dev/null +++ b/structures_3d/OTMSDBZUPAUEDD-UHFFFAOYSA-N.xyz @@ -0,0 +1,10 @@ +8 + +C -0.755815 0.007100 -0.016504 +C 0.755816 -0.007100 0.016504 +H -1.163351 -0.100381 0.993141 +H -1.122263 0.948089 -0.437543 +H -1.134621 -0.815581 -0.630281 +H 1.134621 0.815583 0.630279 +H 1.163351 0.100379 -0.993141 +H 1.122263 -0.948088 0.437545 diff --git a/structures_3d/OUYCCCASQSFEME-QMMMGPOBSA-N.pdb b/structures_3d/OUYCCCASQSFEME-QMMMGPOBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b9e46824247cb9cd0976b802f444caba53a6b85 --- /dev/null +++ b/structures_3d/OUYCCCASQSFEME-QMMMGPOBSA-N.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 1.020 1.135 -0.174 1.00 0.00 C +HETATM 2 C2 UNL 1 2.301 1.148 -0.731 1.00 0.00 C +HETATM 3 C3 UNL 1 3.048 -0.025 -0.758 1.00 0.00 C +HETATM 4 C4 UNL 1 2.536 -1.207 -0.239 1.00 0.00 C +HETATM 5 C5 UNL 1 1.255 -1.221 0.316 1.00 0.00 C +HETATM 6 C6 UNL 1 0.486 -0.049 0.355 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.904 -0.070 0.946 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.964 -0.639 -0.012 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.219 0.342 -1.160 1.00 0.00 C +HETATM 10 O1 UNL 1 -1.796 0.262 -2.302 1.00 0.00 O +HETATM 11 O2 UNL 1 -2.984 1.399 -0.794 1.00 0.00 O +HETATM 12 N1 UNL 1 -3.242 -0.900 0.701 1.00 0.00 N +HETATM 13 O3 UNL 1 4.302 -0.057 -1.293 1.00 0.00 O +HETATM 14 H1 UNL 1 0.442 2.056 -0.160 1.00 0.00 H +HETATM 15 H2 UNL 1 2.694 2.074 -1.137 1.00 0.00 H +HETATM 16 H3 UNL 1 3.130 -2.116 -0.269 1.00 0.00 H +HETATM 17 H4 UNL 1 0.865 -2.154 0.716 1.00 0.00 H +HETATM 18 H5 UNL 1 -1.179 0.943 1.269 1.00 0.00 H +HETATM 19 H6 UNL 1 -0.866 -0.671 1.865 1.00 0.00 H +HETATM 20 H7 UNL 1 -1.635 -1.589 -0.449 1.00 0.00 H +HETATM 21 H8 UNL 1 -3.091 1.894 -1.633 1.00 0.00 H +HETATM 22 H9 UNL 1 -3.054 -1.384 1.577 1.00 0.00 H +HETATM 23 H10 UNL 1 -3.652 0.004 0.947 1.00 0.00 H +HETATM 24 H11 UNL 1 4.508 0.823 -1.648 1.00 0.00 H +CONECT 1 2 2 6 14 +CONECT 2 3 15 +CONECT 3 4 4 13 +CONECT 4 5 16 +CONECT 5 6 6 17 +CONECT 6 7 +CONECT 7 8 18 19 +CONECT 8 9 12 20 +CONECT 9 10 10 11 +CONECT 11 21 +CONECT 12 22 23 +CONECT 13 24 +END diff --git a/structures_3d/OUYCCCASQSFEME-QMMMGPOBSA-N.sdf b/structures_3d/OUYCCCASQSFEME-QMMMGPOBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4aee0e858b1b78f29d10ab449e502d93cc7aa3e3 --- /dev/null +++ b/structures_3d/OUYCCCASQSFEME-QMMMGPOBSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + 1.0204 1.1347 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3012 1.1478 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0482 -0.0250 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5357 -1.2068 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2554 -1.2210 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4863 -0.0491 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9044 -0.0696 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9637 -0.6395 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2190 0.3416 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7963 0.2622 -2.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9835 1.3991 -0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2417 -0.9000 0.7011 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3020 -0.0569 -1.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4416 2.0557 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6937 2.0745 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1299 -2.1155 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8646 -2.1540 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1791 0.9434 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 -0.6710 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6349 -1.5888 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0913 1.8944 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0543 -1.3837 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6523 0.0042 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5076 0.8231 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 12 1 0 + 3 13 1 0 + 6 1 1 0 + 1 14 1 0 + 2 15 1 0 + 4 16 1 0 + 5 17 1 0 + 7 18 1 0 + 7 19 1 0 + 8 20 1 0 + 11 21 1 0 + 12 22 1 0 + 12 23 1 0 + 13 24 1 0 +M END diff --git a/structures_3d/OUYCCCASQSFEME-QMMMGPOBSA-N.xyz b/structures_3d/OUYCCCASQSFEME-QMMMGPOBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..11da67d2fad8aa17dd52b46e4bef1938bb871029 --- /dev/null +++ b/structures_3d/OUYCCCASQSFEME-QMMMGPOBSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C 1.020424 1.134738 -0.173738 +C 2.301192 1.147807 -0.731304 +C 3.048166 -0.024956 -0.758459 +C 2.535713 -1.206755 -0.238971 +C 1.255420 -1.221039 0.315783 +C 0.486263 -0.049053 0.355434 +C -0.904407 -0.069589 0.945914 +C -1.963699 -0.639487 -0.011736 +C -2.219022 0.341592 -1.160291 +O -1.796276 0.262166 -2.302238 +O -2.983545 1.399146 -0.794038 +N -3.241724 -0.899989 0.701086 +O 4.301977 -0.056914 -1.293268 +H 0.441621 2.055717 -0.159799 +H 2.693668 2.074484 -1.137375 +H 3.129910 -2.115540 -0.269180 +H 0.864641 -2.153985 0.715752 +H -1.179122 0.943440 1.269245 +H -0.865987 -0.670969 1.864576 +H -1.634884 -1.588797 -0.449040 +H -3.091340 1.894401 -1.633186 +H -3.054335 -1.383713 1.577002 +H -3.652262 0.004183 0.947313 +H 4.507607 0.823112 -1.648344 diff --git a/structures_3d/OVDDPNAHYDIMDK-UHFFFAOYSA-P.pdb b/structures_3d/OVDDPNAHYDIMDK-UHFFFAOYSA-P.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7313d55127767426a7a74028faad64d857063094 --- /dev/null +++ b/structures_3d/OVDDPNAHYDIMDK-UHFFFAOYSA-P.pdb @@ -0,0 +1,111 @@ +HETATM 1 N1 UNL 1 8.015 -0.934 1.363 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 7.672 -1.074 -0.079 1.00 0.00 C +HETATM 3 C2 UNL 1 8.627 -0.278 -0.920 1.00 0.00 C +HETATM 4 C3 UNL 1 9.808 -0.861 -1.402 1.00 0.00 C +HETATM 5 C4 UNL 1 10.717 -0.104 -2.143 1.00 0.00 C +HETATM 6 C5 UNL 1 10.458 1.240 -2.403 1.00 0.00 C +HETATM 7 C6 UNL 1 9.290 1.830 -1.926 1.00 0.00 C +HETATM 8 C7 UNL 1 8.377 1.078 -1.186 1.00 0.00 C +HETATM 9 C8 UNL 1 7.180 -1.725 2.306 1.00 0.00 C +HETATM 10 C9 UNL 1 5.762 -1.233 2.400 1.00 0.00 C +HETATM 11 C10 UNL 1 4.705 -1.983 1.858 1.00 0.00 C +HETATM 12 C11 UNL 1 3.387 -1.525 1.953 1.00 0.00 C +HETATM 13 C12 UNL 1 3.118 -0.305 2.571 1.00 0.00 C +HETATM 14 C13 UNL 1 4.156 0.442 3.125 1.00 0.00 C +HETATM 15 C14 UNL 1 5.473 -0.014 3.036 1.00 0.00 C +HETATM 16 O1 UNL 1 1.840 0.157 2.766 1.00 0.00 O +HETATM 17 C15 UNL 1 1.011 0.312 1.678 1.00 0.00 C +HETATM 18 C16 UNL 1 1.445 0.606 0.384 1.00 0.00 C +HETATM 19 C17 UNL 1 0.508 0.805 -0.635 1.00 0.00 C +HETATM 20 C18 UNL 1 -0.862 0.724 -0.367 1.00 0.00 C +HETATM 21 C19 UNL 1 -1.296 0.464 0.934 1.00 0.00 C +HETATM 22 C20 UNL 1 -0.359 0.253 1.951 1.00 0.00 C +HETATM 23 O2 UNL 1 -1.691 1.005 -1.429 1.00 0.00 O +HETATM 24 C21 UNL 1 -2.965 0.493 -1.436 1.00 0.00 C +HETATM 25 C22 UNL 1 -3.218 -0.878 -1.381 1.00 0.00 C +HETATM 26 C23 UNL 1 -4.531 -1.348 -1.484 1.00 0.00 C +HETATM 27 C24 UNL 1 -5.599 -0.451 -1.660 1.00 0.00 C +HETATM 28 C25 UNL 1 -5.324 0.923 -1.734 1.00 0.00 C +HETATM 29 C26 UNL 1 -4.012 1.390 -1.628 1.00 0.00 C +HETATM 30 C27 UNL 1 -7.013 -0.949 -1.789 1.00 0.00 C +HETATM 31 N2 UNL 1 -7.565 -1.518 -0.524 1.00 0.00 N1+ +HETATM 32 C28 UNL 1 -7.802 -0.557 0.595 1.00 0.00 C +HETATM 33 C29 UNL 1 -8.889 0.438 0.303 1.00 0.00 C +HETATM 34 C30 UNL 1 -8.582 1.797 0.136 1.00 0.00 C +HETATM 35 C31 UNL 1 -9.587 2.717 -0.163 1.00 0.00 C +HETATM 36 C32 UNL 1 -10.907 2.292 -0.293 1.00 0.00 C +HETATM 37 C33 UNL 1 -11.227 0.949 -0.116 1.00 0.00 C +HETATM 38 C34 UNL 1 -10.226 0.024 0.183 1.00 0.00 C +HETATM 39 H1 UNL 1 9.002 -1.196 1.481 1.00 0.00 H +HETATM 40 H2 UNL 1 7.967 0.061 1.610 1.00 0.00 H +HETATM 41 H3 UNL 1 6.645 -0.724 -0.224 1.00 0.00 H +HETATM 42 H4 UNL 1 7.718 -2.140 -0.331 1.00 0.00 H +HETATM 43 H5 UNL 1 10.037 -1.910 -1.223 1.00 0.00 H +HETATM 44 H6 UNL 1 11.629 -0.559 -2.525 1.00 0.00 H +HETATM 45 H7 UNL 1 11.166 1.827 -2.985 1.00 0.00 H +HETATM 46 H8 UNL 1 9.091 2.879 -2.140 1.00 0.00 H +HETATM 47 H9 UNL 1 7.470 1.566 -0.833 1.00 0.00 H +HETATM 48 H10 UNL 1 7.664 -1.652 3.287 1.00 0.00 H +HETATM 49 H11 UNL 1 7.233 -2.773 1.990 1.00 0.00 H +HETATM 50 H12 UNL 1 4.884 -2.945 1.379 1.00 0.00 H +HETATM 51 H13 UNL 1 2.572 -2.132 1.564 1.00 0.00 H +HETATM 52 H14 UNL 1 3.933 1.373 3.643 1.00 0.00 H +HETATM 53 H15 UNL 1 6.257 0.584 3.498 1.00 0.00 H +HETATM 54 H16 UNL 1 2.500 0.713 0.154 1.00 0.00 H +HETATM 55 H17 UNL 1 0.847 1.047 -1.639 1.00 0.00 H +HETATM 56 H18 UNL 1 -2.352 0.451 1.184 1.00 0.00 H +HETATM 57 H19 UNL 1 -0.699 0.065 2.967 1.00 0.00 H +HETATM 58 H20 UNL 1 -2.393 -1.581 -1.286 1.00 0.00 H +HETATM 59 H21 UNL 1 -4.695 -2.424 -1.462 1.00 0.00 H +HETATM 60 H22 UNL 1 -6.118 1.649 -1.905 1.00 0.00 H +HETATM 61 H23 UNL 1 -3.802 2.455 -1.712 1.00 0.00 H +HETATM 62 H24 UNL 1 -7.047 -1.759 -2.528 1.00 0.00 H +HETATM 63 H25 UNL 1 -7.699 -0.169 -2.137 1.00 0.00 H +HETATM 64 H26 UNL 1 -8.456 -1.974 -0.745 1.00 0.00 H +HETATM 65 H27 UNL 1 -6.935 -2.254 -0.192 1.00 0.00 H +HETATM 66 H28 UNL 1 -8.084 -1.163 1.464 1.00 0.00 H +HETATM 67 H29 UNL 1 -6.848 -0.075 0.832 1.00 0.00 H +HETATM 68 H30 UNL 1 -7.564 2.164 0.248 1.00 0.00 H +HETATM 69 H31 UNL 1 -9.348 3.772 -0.286 1.00 0.00 H +HETATM 70 H32 UNL 1 -11.691 3.013 -0.518 1.00 0.00 H +HETATM 71 H33 UNL 1 -12.264 0.628 -0.200 1.00 0.00 H +HETATM 72 H34 UNL 1 -10.516 -1.014 0.337 1.00 0.00 H +CONECT 1 2 9 39 40 +CONECT 2 3 41 42 +CONECT 3 4 4 8 +CONECT 4 5 43 +CONECT 5 6 6 44 +CONECT 6 7 45 +CONECT 7 8 8 46 +CONECT 8 47 +CONECT 9 10 48 49 +CONECT 10 11 15 15 +CONECT 11 12 12 50 +CONECT 12 13 51 +CONECT 13 14 14 16 +CONECT 14 15 52 +CONECT 15 53 +CONECT 16 17 +CONECT 17 18 22 22 +CONECT 18 19 19 54 +CONECT 19 20 55 +CONECT 20 21 21 23 +CONECT 21 22 56 +CONECT 22 57 +CONECT 23 24 +CONECT 24 25 29 29 +CONECT 25 26 26 58 +CONECT 26 27 59 +CONECT 27 28 28 30 +CONECT 28 29 60 +CONECT 29 61 +CONECT 30 31 62 63 +CONECT 31 32 64 65 +CONECT 32 33 66 67 +CONECT 33 34 34 38 +CONECT 34 35 68 +CONECT 35 36 36 69 +CONECT 36 37 70 +CONECT 37 38 38 71 +CONECT 38 72 +END diff --git a/structures_3d/OVDDPNAHYDIMDK-UHFFFAOYSA-P.sdf b/structures_3d/OVDDPNAHYDIMDK-UHFFFAOYSA-P.sdf new file mode 100644 index 0000000000000000000000000000000000000000..90cda08706614e45b42fa5fbed727df0b71d334c --- /dev/null +++ b/structures_3d/OVDDPNAHYDIMDK-UHFFFAOYSA-P.sdf @@ -0,0 +1,154 @@ + + RDKit 3D + + 72 76 0 0 0 0 0 0 0 0999 V2000 + 8.0154 -0.9344 1.3633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6722 -1.0744 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6266 -0.2781 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8084 -0.8614 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7168 -0.1039 -2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4577 1.2398 -2.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2896 1.8300 -1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3775 1.0776 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1804 -1.7254 2.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7624 -1.2326 2.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7052 -1.9828 1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3870 -1.5255 1.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1183 -0.3048 2.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1562 0.4418 3.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4733 -0.0143 3.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8402 0.1565 2.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0106 0.3118 1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4445 0.6060 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5078 0.8048 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8619 0.7240 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2961 0.4643 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3592 0.2533 1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6913 1.0050 -1.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9646 0.4925 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2176 -0.8777 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5309 -1.3481 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5991 -0.4514 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3239 0.9230 -1.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0124 1.3904 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0131 -0.9490 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5647 -1.5176 -0.5239 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8023 -0.5567 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8889 0.4376 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5823 1.7967 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5874 2.7171 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9072 2.2923 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2272 0.9485 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2256 0.0238 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0018 -1.1960 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9674 0.0609 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6447 -0.7240 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7175 -2.1398 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0375 -1.9105 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6287 -0.5594 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1657 1.8271 -2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0915 2.8789 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4704 1.5657 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6640 -1.6522 3.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2332 -2.7733 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8842 -2.9445 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5721 -2.1323 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9329 1.3732 3.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2571 0.5838 3.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4997 0.7127 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8472 1.0472 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3522 0.4509 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6991 0.0651 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3930 -1.5808 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6948 -2.4240 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1181 1.6489 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8025 2.4550 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0474 -1.7586 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6986 -0.1690 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4561 -1.9743 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9350 -2.2545 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0836 -1.1627 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8477 -0.0751 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5635 2.1638 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3476 3.7719 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6912 3.0132 -0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2642 0.6279 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5155 -1.0137 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 1 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 20 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 27 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 2 0 + 8 3 1 0 + 15 10 2 0 + 22 17 2 0 + 29 24 2 0 + 38 33 1 0 + 1 39 1 0 + 1 40 1 0 + 2 41 1 0 + 2 42 1 0 + 4 43 1 0 + 5 44 1 0 + 6 45 1 0 + 7 46 1 0 + 8 47 1 0 + 9 48 1 0 + 9 49 1 0 + 11 50 1 0 + 12 51 1 0 + 14 52 1 0 + 15 53 1 0 + 18 54 1 0 + 19 55 1 0 + 21 56 1 0 + 22 57 1 0 + 25 58 1 0 + 26 59 1 0 + 28 60 1 0 + 29 61 1 0 + 30 62 1 0 + 30 63 1 0 + 31 64 1 0 + 31 65 1 0 + 32 66 1 0 + 32 67 1 0 + 34 68 1 0 + 35 69 1 0 + 36 70 1 0 + 37 71 1 0 + 38 72 1 0 +M CHG 2 1 1 31 1 +M END diff --git a/structures_3d/OVDDPNAHYDIMDK-UHFFFAOYSA-P.xyz b/structures_3d/OVDDPNAHYDIMDK-UHFFFAOYSA-P.xyz new file mode 100644 index 0000000000000000000000000000000000000000..eaddb9dacafaff410204298a854c07f3956fe378 --- /dev/null +++ b/structures_3d/OVDDPNAHYDIMDK-UHFFFAOYSA-P.xyz @@ -0,0 +1,74 @@ +72 + +N 8.015439 -0.934423 1.363319 +C 7.672188 -1.074424 -0.079235 +C 8.626570 -0.278150 -0.920443 +C 9.808419 -0.861373 -1.402421 +C 10.716772 -0.103852 -2.142770 +C 10.457667 1.239791 -2.403041 +C 9.289574 1.830048 -1.926315 +C 8.377481 1.077567 -1.185590 +C 7.180446 -1.725382 2.306344 +C 5.762369 -1.232615 2.399777 +C 4.705166 -1.982839 1.858007 +C 3.387014 -1.525492 1.952646 +C 3.118350 -0.304838 2.570861 +C 4.156186 0.441814 3.125289 +C 5.473294 -0.014293 3.036050 +O 1.840207 0.156523 2.765636 +C 1.010639 0.311835 1.677739 +C 1.444505 0.605965 0.384193 +C 0.507845 0.804789 -0.634719 +C -0.861854 0.723996 -0.366606 +C -1.296093 0.464311 0.934144 +C -0.359238 0.253281 1.950623 +O -1.691281 1.004951 -1.428966 +C -2.964570 0.492535 -1.435986 +C -3.217624 -0.877745 -1.381284 +C -4.530903 -1.348108 -1.484185 +C -5.599134 -0.451363 -1.660278 +C -5.323874 0.922997 -1.734368 +C -4.012367 1.390404 -1.627536 +C -7.013077 -0.949021 -1.789499 +N -7.564702 -1.517615 -0.523944 +C -7.802307 -0.556689 0.595361 +C -8.888907 0.437614 0.303377 +C -8.582317 1.796652 0.136177 +C -9.587409 2.717136 -0.163064 +C -10.907187 2.292304 -0.292642 +C -11.227156 0.948528 -0.115739 +C -10.225587 0.023753 0.183216 +H 9.001770 -1.196036 1.481181 +H 7.967368 0.060866 1.609881 +H 6.644665 -0.724040 -0.223598 +H 7.717543 -2.139808 -0.331291 +H 10.037458 -1.910468 -1.222738 +H 11.628728 -0.559380 -2.525294 +H 11.165714 1.827075 -2.985226 +H 9.091492 2.878926 -2.140293 +H 7.470423 1.565673 -0.832992 +H 7.663992 -1.652225 3.287069 +H 7.233226 -2.773322 1.990472 +H 4.884158 -2.944518 1.378940 +H 2.572101 -2.132259 1.564089 +H 3.932926 1.373194 3.642591 +H 6.257133 0.583822 3.498022 +H 2.499736 0.712678 0.154080 +H 0.847222 1.047207 -1.639341 +H -2.352229 0.450882 1.183651 +H -0.699091 0.065080 2.966588 +H -2.393026 -1.580786 -1.286418 +H -4.694792 -2.424001 -1.462487 +H -6.118077 1.648862 -1.904839 +H -3.802476 2.455016 -1.712432 +H -7.047416 -1.758618 -2.527800 +H -7.698606 -0.169019 -2.137213 +H -8.456133 -1.974288 -0.745084 +H -6.934983 -2.254472 -0.191762 +H -8.083613 -1.162737 1.464269 +H -6.847665 -0.075114 0.832070 +H -7.563522 2.163845 0.247934 +H -9.347553 3.771935 -0.285683 +H -11.691247 3.013233 -0.517749 +H -12.264244 0.627938 -0.200483 +H -10.515523 -1.013713 0.337305 diff --git a/structures_3d/OXFBEEDAZHXDHB-UHFFFAOYSA-M.pdb b/structures_3d/OXFBEEDAZHXDHB-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..35da9e638087963aab093293795e7c136dd55209 --- /dev/null +++ b/structures_3d/OXFBEEDAZHXDHB-UHFFFAOYSA-M.pdb @@ -0,0 +1,53 @@ +HETATM 1 C1 UNL 1 4.426 -1.939 -0.445 1.00 0.00 C +HETATM 2 C2 UNL 1 3.829 -1.367 0.831 1.00 0.00 C +HETATM 3 C3 UNL 1 3.382 0.090 0.697 1.00 0.00 C +HETATM 4 C4 UNL 1 2.221 0.281 -0.283 1.00 0.00 C +HETATM 5 C5 UNL 1 1.741 1.735 -0.291 1.00 0.00 C +HETATM 6 C6 UNL 1 0.659 2.013 -1.339 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.624 1.190 -1.204 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.334 1.383 0.132 1.00 0.00 C +HETATM 9 N1 UNL 1 -2.602 0.647 0.159 1.00 0.00 N +HETATM 10 C9 UNL 1 -3.850 1.159 -0.157 1.00 0.00 C +HETATM 11 C10 UNL 1 -4.745 0.139 0.001 1.00 0.00 C +HETATM 12 N2 UNL 1 -4.021 -0.968 0.411 1.00 0.00 N1+ +HETATM 13 C11 UNL 1 -2.723 -0.644 0.502 1.00 0.00 C +HETATM 14 C12 UNL 1 -4.574 -2.286 0.698 1.00 0.00 C +HETATM 15 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 16 H1 UNL 1 3.678 -2.015 -1.240 1.00 0.00 H +HETATM 17 H2 UNL 1 4.813 -2.946 -0.260 1.00 0.00 H +HETATM 18 H3 UNL 1 5.253 -1.319 -0.805 1.00 0.00 H +HETATM 19 H4 UNL 1 4.582 -1.428 1.625 1.00 0.00 H +HETATM 20 H5 UNL 1 2.983 -1.989 1.148 1.00 0.00 H +HETATM 21 H6 UNL 1 4.234 0.708 0.387 1.00 0.00 H +HETATM 22 H7 UNL 1 3.077 0.447 1.688 1.00 0.00 H +HETATM 23 H8 UNL 1 1.399 -0.384 0.004 1.00 0.00 H +HETATM 24 H9 UNL 1 2.534 0.001 -1.294 1.00 0.00 H +HETATM 25 H10 UNL 1 1.379 2.013 0.705 1.00 0.00 H +HETATM 26 H11 UNL 1 2.594 2.393 -0.503 1.00 0.00 H +HETATM 27 H12 UNL 1 1.078 1.839 -2.337 1.00 0.00 H +HETATM 28 H13 UNL 1 0.402 3.079 -1.296 1.00 0.00 H +HETATM 29 H14 UNL 1 -0.413 0.126 -1.361 1.00 0.00 H +HETATM 30 H15 UNL 1 -1.306 1.479 -2.014 1.00 0.00 H +HETATM 31 H16 UNL 1 -0.723 1.017 0.964 1.00 0.00 H +HETATM 32 H17 UNL 1 -1.544 2.444 0.313 1.00 0.00 H +HETATM 33 H18 UNL 1 -3.938 2.189 -0.458 1.00 0.00 H +HETATM 34 H19 UNL 1 -5.811 0.054 -0.126 1.00 0.00 H +HETATM 35 H20 UNL 1 -1.916 -1.305 0.798 1.00 0.00 H +HETATM 36 H21 UNL 1 -3.778 -2.960 1.025 1.00 0.00 H +HETATM 37 H22 UNL 1 -5.321 -2.195 1.492 1.00 0.00 H +HETATM 38 H23 UNL 1 -5.039 -2.683 -0.208 1.00 0.00 H +CONECT 1 2 16 17 18 +CONECT 2 3 19 20 +CONECT 3 4 21 22 +CONECT 4 5 23 24 +CONECT 5 6 25 26 +CONECT 6 7 27 28 +CONECT 7 8 29 30 +CONECT 8 9 31 32 +CONECT 9 10 13 +CONECT 10 11 11 33 +CONECT 11 12 34 +CONECT 12 13 13 14 +CONECT 13 35 +CONECT 14 36 37 38 +END diff --git a/structures_3d/OXFBEEDAZHXDHB-UHFFFAOYSA-M.sdf b/structures_3d/OXFBEEDAZHXDHB-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4254632aebc647bdb8c807f1257518a445c0899e --- /dev/null +++ b/structures_3d/OXFBEEDAZHXDHB-UHFFFAOYSA-M.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 38 37 0 0 0 0 0 0 0 0999 V2000 + 4.4259 -1.9393 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8286 -1.3673 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3823 0.0903 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2211 0.2814 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7408 1.7349 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6585 2.0134 -1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6241 1.1901 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3339 1.3833 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6019 0.6474 0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8504 1.1591 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7455 0.1393 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0214 -0.9684 0.4106 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7234 -0.6444 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5741 -2.2855 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6779 -2.0145 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8134 -2.9463 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2530 -1.3192 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5821 -1.4277 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9834 -1.9888 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2339 0.7081 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0771 0.4472 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3988 -0.3836 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5336 0.0008 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3788 2.0132 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5935 2.3926 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0784 1.8389 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4017 3.0792 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4125 0.1261 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3057 1.4786 -2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7234 1.0170 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5436 2.4436 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9380 2.1892 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8112 0.0545 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9163 -1.3051 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7782 -2.9602 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3207 -2.1948 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0385 -2.6831 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 13 9 1 0 + 1 16 1 0 + 1 17 1 0 + 1 18 1 0 + 2 19 1 0 + 2 20 1 0 + 3 21 1 0 + 3 22 1 0 + 4 23 1 0 + 4 24 1 0 + 5 25 1 0 + 5 26 1 0 + 6 27 1 0 + 6 28 1 0 + 7 29 1 0 + 7 30 1 0 + 8 31 1 0 + 8 32 1 0 + 10 33 1 0 + 11 34 1 0 + 13 35 1 0 + 14 36 1 0 + 14 37 1 0 + 14 38 1 0 +M CHG 2 12 1 15 -1 +M END diff --git a/structures_3d/OXFBEEDAZHXDHB-UHFFFAOYSA-M.xyz b/structures_3d/OXFBEEDAZHXDHB-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fbbff2479106616f815189552be3dea5e5ce9568 --- /dev/null +++ b/structures_3d/OXFBEEDAZHXDHB-UHFFFAOYSA-M.xyz @@ -0,0 +1,40 @@ +38 + +C 4.425859 -1.939330 -0.445471 +C 3.828610 -1.367265 0.830842 +C 3.382266 0.090252 0.696937 +C 2.221122 0.281358 -0.282538 +C 1.740850 1.734876 -0.291269 +C 0.658506 2.013391 -1.338888 +C -0.624139 1.190072 -1.203995 +C -1.333853 1.383324 0.131930 +N -2.601906 0.647446 0.159482 +C -3.850400 1.159141 -0.157420 +C -4.745481 0.139282 0.000662 +N -4.021409 -0.968411 0.410560 +C -2.723355 -0.644402 0.502309 +C -4.574079 -2.285550 0.698142 +Cl 0.000000 0.000000 0.000000 +H 3.677876 -2.014509 -1.240078 +H 4.813353 -2.946293 -0.259903 +H 5.253026 -1.319182 -0.804953 +H 4.582138 -1.427665 1.625215 +H 2.983367 -1.988831 1.148486 +H 4.233896 0.708112 0.387057 +H 3.077059 0.447192 1.688469 +H 1.398772 -0.383600 0.003890 +H 2.533553 0.000769 -1.294460 +H 1.378826 2.013172 0.705176 +H 2.593519 2.392598 -0.502548 +H 1.078444 1.838905 -2.337382 +H 0.401685 3.079228 -1.295761 +H -0.412509 0.126115 -1.360935 +H -1.305743 1.478642 -2.014207 +H -0.723423 1.017042 0.964304 +H -1.543569 2.443589 0.313173 +H -3.937986 2.189239 -0.457636 +H -5.811212 0.054481 -0.125792 +H -1.916279 -1.305126 0.798208 +H -3.778181 -2.960155 1.024538 +H -5.320664 -2.194758 1.491597 +H -5.038537 -2.683150 -0.208136 diff --git a/structures_3d/OXJCCRQTXWAFAK-UHFFFAOYSA-N.pdb b/structures_3d/OXJCCRQTXWAFAK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..89209c09a436256617530e13ec829ac0470697e8 --- /dev/null +++ b/structures_3d/OXJCCRQTXWAFAK-UHFFFAOYSA-N.pdb @@ -0,0 +1,45 @@ +HETATM 1 C1 UNL 1 3.191 -0.559 -0.052 1.00 0.00 C +HETATM 2 C2 UNL 1 3.511 0.788 -0.135 1.00 0.00 C +HETATM 3 C3 UNL 1 2.491 1.722 -0.219 1.00 0.00 C +HETATM 4 N1 UNL 1 1.194 1.344 -0.198 1.00 0.00 N1+ +HETATM 5 C4 UNL 1 0.832 0.031 -0.099 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.537 -0.341 -0.059 1.00 0.00 C +HETATM 7 N2 UNL 1 -1.562 0.633 -0.089 1.00 0.00 N +HETATM 8 C6 UNL 1 -2.917 0.236 0.333 1.00 0.00 C +HETATM 9 C7 UNL 1 -3.203 -1.208 0.078 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.254 -2.134 -0.095 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.855 -1.715 -0.048 1.00 0.00 C +HETATM 12 C10 UNL 1 0.155 -2.683 -0.013 1.00 0.00 C +HETATM 13 C11 UNL 1 1.498 -2.307 0.006 1.00 0.00 C +HETATM 14 C12 UNL 1 1.852 -0.955 -0.044 1.00 0.00 C +HETATM 15 C13 UNL 1 -1.129 1.962 0.347 1.00 0.00 C +HETATM 16 C14 UNL 1 0.144 2.376 -0.382 1.00 0.00 C +HETATM 17 H1 UNL 1 3.992 -1.297 -0.004 1.00 0.00 H +HETATM 18 H2 UNL 1 4.552 1.104 -0.151 1.00 0.00 H +HETATM 19 H3 UNL 1 2.705 2.783 -0.314 1.00 0.00 H +HETATM 20 H4 UNL 1 -3.060 0.444 1.401 1.00 0.00 H +HETATM 21 H5 UNL 1 -3.639 0.844 -0.223 1.00 0.00 H +HETATM 22 H6 UNL 1 -4.248 -1.507 0.058 1.00 0.00 H +HETATM 23 H7 UNL 1 -2.501 -3.177 -0.261 1.00 0.00 H +HETATM 24 H8 UNL 1 -0.097 -3.743 0.003 1.00 0.00 H +HETATM 25 H9 UNL 1 2.259 -3.086 0.041 1.00 0.00 H +HETATM 26 H10 UNL 1 -0.958 1.958 1.431 1.00 0.00 H +HETATM 27 H11 UNL 1 -1.915 2.697 0.139 1.00 0.00 H +HETATM 28 H12 UNL 1 -0.014 2.460 -1.463 1.00 0.00 H +HETATM 29 H13 UNL 1 0.514 3.328 0.011 1.00 0.00 H +CONECT 1 2 2 14 17 +CONECT 2 3 18 +CONECT 3 4 4 19 +CONECT 4 5 16 +CONECT 5 6 6 14 +CONECT 6 7 11 +CONECT 7 8 15 +CONECT 8 9 20 21 +CONECT 9 10 10 22 +CONECT 10 11 23 +CONECT 11 12 12 +CONECT 12 13 24 +CONECT 13 14 14 25 +CONECT 15 16 26 27 +CONECT 16 28 29 +END diff --git a/structures_3d/OXJCCRQTXWAFAK-UHFFFAOYSA-N.sdf b/structures_3d/OXJCCRQTXWAFAK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d193bd7551866ff7db5b0117d258945dff072699 --- /dev/null +++ b/structures_3d/OXJCCRQTXWAFAK-UHFFFAOYSA-N.sdf @@ -0,0 +1,67 @@ + + RDKit 3D + + 29 32 0 0 0 0 0 0 0 0999 V2000 + 3.1912 -0.5591 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5108 0.7878 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4909 1.7223 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1942 1.3442 -0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8321 0.0313 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5374 -0.3414 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5619 0.6328 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9169 0.2358 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2032 -1.2075 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2536 -2.1338 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8551 -1.7153 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1550 -2.6831 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4975 -2.3069 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8517 -0.9547 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1286 1.9618 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1436 2.3760 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9921 -1.2969 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5517 1.1041 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7051 2.7834 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0604 0.4441 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6390 0.8444 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2479 -1.5066 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5009 -3.1771 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0974 -3.7430 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2587 -3.0858 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9581 1.9583 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9149 2.6968 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0137 2.4599 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5143 3.3282 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 7 15 1 0 + 15 16 1 0 + 14 1 1 0 + 16 4 1 0 + 5 14 1 0 + 6 11 1 0 + 1 17 1 0 + 2 18 1 0 + 3 19 1 0 + 8 20 1 0 + 8 21 1 0 + 9 22 1 0 + 10 23 1 0 + 12 24 1 0 + 13 25 1 0 + 15 26 1 0 + 15 27 1 0 + 16 28 1 0 + 16 29 1 0 +M CHG 1 4 1 +M END diff --git a/structures_3d/OXJCCRQTXWAFAK-UHFFFAOYSA-N.xyz b/structures_3d/OXJCCRQTXWAFAK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..13d83a2a2992abeecd79c7d6b2447b4ed7b4c603 --- /dev/null +++ b/structures_3d/OXJCCRQTXWAFAK-UHFFFAOYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C 3.191193 -0.559052 -0.052282 +C 3.510823 0.787761 -0.134923 +C 2.490899 1.722336 -0.218740 +N 1.194239 1.344240 -0.198371 +C 0.832105 0.031269 -0.098935 +C -0.537396 -0.341356 -0.058511 +N -1.561891 0.632759 -0.088955 +C -2.916898 0.235836 0.333447 +C -3.203228 -1.207533 0.077644 +C -2.253591 -2.133761 -0.094938 +C -0.855116 -1.715333 -0.047935 +C 0.154961 -2.683099 -0.013315 +C 1.497535 -2.306857 0.005802 +C 1.851733 -0.954667 -0.043641 +C -1.128563 1.961816 0.346930 +C 0.143622 2.375989 -0.381648 +H 3.992097 -1.296909 -0.004089 +H 4.551719 1.104074 -0.151145 +H 2.705056 2.783426 -0.314333 +H -3.060420 0.444110 1.400800 +H -3.638979 0.844392 -0.222962 +H -4.247936 -1.506617 0.057597 +H -2.500901 -3.177076 -0.260538 +H -0.097448 -3.743004 0.002796 +H 2.258746 -3.085794 0.041309 +H -0.958108 1.958281 1.431486 +H -1.914862 2.696755 0.139415 +H -0.013701 2.459862 -1.463172 +H 0.514309 3.328152 0.011207 diff --git a/structures_3d/OXNIZHLAWKMVMX-UHFFFAOYSA-N.pdb b/structures_3d/OXNIZHLAWKMVMX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..87e24b0d2108175aa4534638fcb9feda12b8afd5 --- /dev/null +++ b/structures_3d/OXNIZHLAWKMVMX-UHFFFAOYSA-N.pdb @@ -0,0 +1,30 @@ +HETATM 1 C1 UNL 1 -1.454 0.097 0.035 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.977 -1.223 0.077 1.00 0.00 C +HETATM 3 C3 UNL 1 0.396 -1.486 0.050 1.00 0.00 C +HETATM 4 C4 UNL 1 1.279 -0.401 -0.020 1.00 0.00 C +HETATM 5 C5 UNL 1 0.844 0.929 -0.057 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.540 1.168 -0.031 1.00 0.00 C +HETATM 7 N1 UNL 1 -1.071 2.537 -0.069 1.00 0.00 N1+ +HETATM 8 O1 UNL 1 -0.249 3.462 -0.143 1.00 0.00 O +HETATM 9 O2 UNL 1 -2.298 2.684 -0.026 1.00 0.00 O1- +HETATM 10 O3 UNL 1 1.793 1.912 -0.105 1.00 0.00 O +HETATM 11 N2 UNL 1 2.695 -0.695 -0.054 1.00 0.00 N1+ +HETATM 12 O4 UNL 1 3.221 -1.009 1.022 1.00 0.00 O +HETATM 13 O5 UNL 1 3.243 -0.675 -1.162 1.00 0.00 O1- +HETATM 14 N3 UNL 1 -1.929 -2.341 0.147 1.00 0.00 N1+ +HETATM 15 O6 UNL 1 -3.133 -2.063 0.201 1.00 0.00 O +HETATM 16 O7 UNL 1 -1.463 -3.487 0.147 1.00 0.00 O1- +HETATM 17 H1 UNL 1 -2.528 0.289 0.056 1.00 0.00 H +HETATM 18 H2 UNL 1 0.782 -2.504 0.082 1.00 0.00 H +HETATM 19 H3 UNL 1 1.388 2.807 -0.150 1.00 0.00 H +CONECT 1 2 2 6 17 +CONECT 2 3 14 +CONECT 3 4 4 18 +CONECT 4 5 11 +CONECT 5 6 6 10 +CONECT 6 7 +CONECT 7 8 8 9 +CONECT 10 19 +CONECT 11 12 12 13 +CONECT 14 15 15 16 +END diff --git a/structures_3d/OXNIZHLAWKMVMX-UHFFFAOYSA-N.sdf b/structures_3d/OXNIZHLAWKMVMX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6693883465532b39e10af92124d5cf25316a3c7a --- /dev/null +++ b/structures_3d/OXNIZHLAWKMVMX-UHFFFAOYSA-N.sdf @@ -0,0 +1,44 @@ + + RDKit 3D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -1.4541 0.0969 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9767 -1.2229 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3957 -1.4858 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2786 -0.4014 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8443 0.9292 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5397 1.1678 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0706 2.5366 -0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2489 3.4623 -0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2975 2.6835 -0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7930 1.9124 -0.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6950 -0.6953 -0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2206 -1.0085 1.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2434 -0.6750 -1.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9288 -2.3411 0.1474 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1329 -2.0628 0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4633 -3.4874 0.1472 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5279 0.2890 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7819 -2.5042 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3877 2.8068 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 5 10 1 0 + 4 11 1 0 + 11 12 2 0 + 11 13 1 0 + 2 14 1 0 + 14 15 2 0 + 14 16 1 0 + 6 1 1 0 + 1 17 1 0 + 3 18 1 0 + 10 19 1 0 +M CHG 6 7 1 9 -1 11 1 13 -1 14 1 16 -1 +M END diff --git a/structures_3d/OXNIZHLAWKMVMX-UHFFFAOYSA-N.xyz b/structures_3d/OXNIZHLAWKMVMX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9d7ec69d408e3fad384d09be7d1bef7c0d89d70e --- /dev/null +++ b/structures_3d/OXNIZHLAWKMVMX-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C -1.454064 0.096877 0.035250 +C -0.976675 -1.222933 0.076839 +C 0.395698 -1.485800 0.050303 +C 1.278599 -0.401430 -0.019738 +C 0.844291 0.929190 -0.057400 +C -0.539702 1.167824 -0.030981 +N -1.070573 2.536618 -0.069259 +O -0.248856 3.462349 -0.143336 +O -2.297535 2.683537 -0.025777 +O 1.793022 1.912423 -0.105259 +N 2.695012 -0.695342 -0.053642 +O 3.220610 -1.008533 1.021691 +O 3.243434 -0.675015 -1.162079 +N -1.928790 -2.341115 0.147436 +O -3.132920 -2.062839 0.201448 +O -1.463292 -3.487362 0.147189 +H -2.527879 0.288957 0.055567 +H 0.781939 -2.504200 0.082168 +H 1.387679 2.806795 -0.150421 diff --git a/structures_3d/OYRKTNMRILSTFV-UHFFFAOYSA-L.pdb b/structures_3d/OYRKTNMRILSTFV-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3af2a070df3ebccdd1b3cf1f467568eab95999eb --- /dev/null +++ b/structures_3d/OYRKTNMRILSTFV-UHFFFAOYSA-L.pdb @@ -0,0 +1,159 @@ +HETATM 1 O1 UNL 1 12.818 -1.672 3.211 1.00 0.00 O +HETATM 2 C1 UNL 1 12.024 -2.203 2.157 1.00 0.00 C +HETATM 3 C2 UNL 1 10.756 -1.344 2.026 1.00 0.00 C +HETATM 4 N1 UNL 1 9.787 -1.763 0.892 1.00 0.00 N1+ +HETATM 5 C3 UNL 1 8.497 -0.897 0.971 1.00 0.00 C +HETATM 6 C4 UNL 1 8.700 0.589 0.648 1.00 0.00 C +HETATM 7 C5 UNL 1 8.270 0.953 -0.781 1.00 0.00 C +HETATM 8 C6 UNL 1 8.765 2.336 -1.216 1.00 0.00 C +HETATM 9 C7 UNL 1 8.146 3.520 -0.468 1.00 0.00 C +HETATM 10 C8 UNL 1 6.916 4.134 -1.150 1.00 0.00 C +HETATM 11 N2 UNL 1 5.695 3.338 -1.067 1.00 0.00 N +HETATM 12 C9 UNL 1 5.318 2.587 -2.173 1.00 0.00 C +HETATM 13 O2 UNL 1 6.035 2.407 -3.154 1.00 0.00 O +HETATM 14 C10 UNL 1 3.982 1.948 -2.127 1.00 0.00 C +HETATM 15 C11 UNL 1 3.526 1.269 -3.251 1.00 0.00 C +HETATM 16 C12 UNL 1 2.262 0.684 -3.241 1.00 0.00 C +HETATM 17 C13 UNL 1 1.399 0.747 -2.119 1.00 0.00 C +HETATM 18 C14 UNL 1 1.878 1.435 -0.972 1.00 0.00 C +HETATM 19 C15 UNL 1 3.182 2.036 -0.988 1.00 0.00 C +HETATM 20 C16 UNL 1 3.657 2.710 0.136 1.00 0.00 C +HETATM 21 C17 UNL 1 4.989 3.357 0.131 1.00 0.00 C +HETATM 22 O3 UNL 1 5.419 3.858 1.167 1.00 0.00 O +HETATM 23 C18 UNL 1 2.873 2.802 1.280 1.00 0.00 C +HETATM 24 C19 UNL 1 1.605 2.227 1.299 1.00 0.00 C +HETATM 25 C20 UNL 1 1.063 1.536 0.188 1.00 0.00 C +HETATM 26 C21 UNL 1 -0.250 0.957 0.195 1.00 0.00 C +HETATM 27 C22 UNL 1 -0.729 0.270 -0.953 1.00 0.00 C +HETATM 28 C23 UNL 1 0.091 0.160 -2.109 1.00 0.00 C +HETATM 29 C24 UNL 1 -0.447 -0.537 -3.218 1.00 0.00 C +HETATM 30 C25 UNL 1 -1.721 -1.099 -3.206 1.00 0.00 C +HETATM 31 C26 UNL 1 -2.515 -0.985 -2.072 1.00 0.00 C +HETATM 32 C27 UNL 1 -2.043 -0.308 -0.947 1.00 0.00 C +HETATM 33 C28 UNL 1 -2.857 -0.187 0.180 1.00 0.00 C +HETATM 34 C29 UNL 1 -2.399 0.484 1.306 1.00 0.00 C +HETATM 35 C30 UNL 1 -1.122 1.039 1.309 1.00 0.00 C +HETATM 36 C31 UNL 1 -4.223 -0.765 0.199 1.00 0.00 C +HETATM 37 O4 UNL 1 -4.967 -0.544 1.153 1.00 0.00 O +HETATM 38 N3 UNL 1 -4.600 -1.521 -0.905 1.00 0.00 N +HETATM 39 C32 UNL 1 -3.864 -1.598 -2.083 1.00 0.00 C +HETATM 40 O5 UNL 1 -4.283 -2.125 -3.110 1.00 0.00 O +HETATM 41 C33 UNL 1 -5.922 -2.138 -0.887 1.00 0.00 C +HETATM 42 C34 UNL 1 -7.012 -1.153 -1.324 1.00 0.00 C +HETATM 43 C35 UNL 1 -8.419 -1.757 -1.331 1.00 0.00 C +HETATM 44 C36 UNL 1 -8.924 -2.286 0.016 1.00 0.00 C +HETATM 45 C37 UNL 1 -8.893 -1.298 1.184 1.00 0.00 C +HETATM 46 C38 UNL 1 -9.581 0.062 1.015 1.00 0.00 C +HETATM 47 N4 UNL 1 -11.134 0.080 1.027 1.00 0.00 N1+ +HETATM 48 C39 UNL 1 -11.675 -0.756 2.205 1.00 0.00 C +HETATM 49 C40 UNL 1 -13.187 -0.637 2.455 1.00 0.00 C +HETATM 50 O6 UNL 1 -13.543 -1.540 3.494 1.00 0.00 O +HETATM 51 C41 UNL 1 -11.537 1.555 1.197 1.00 0.00 C +HETATM 52 C42 UNL 1 -11.707 -0.408 -0.297 1.00 0.00 C +HETATM 53 C43 UNL 1 9.351 -3.219 1.092 1.00 0.00 C +HETATM 54 C44 UNL 1 10.448 -1.639 -0.474 1.00 0.00 C +HETATM 55 H1 UNL 1 13.630 -2.208 3.285 1.00 0.00 H +HETATM 56 H2 UNL 1 12.620 -2.181 1.242 1.00 0.00 H +HETATM 57 H3 UNL 1 11.785 -3.239 2.410 1.00 0.00 H +HETATM 58 H4 UNL 1 11.047 -0.304 1.854 1.00 0.00 H +HETATM 59 H5 UNL 1 10.188 -1.373 2.965 1.00 0.00 H +HETATM 60 H6 UNL 1 7.761 -1.349 0.296 1.00 0.00 H +HETATM 61 H7 UNL 1 8.127 -1.008 1.998 1.00 0.00 H +HETATM 62 H8 UNL 1 9.726 0.918 0.826 1.00 0.00 H +HETATM 63 H9 UNL 1 8.072 1.162 1.342 1.00 0.00 H +HETATM 64 H10 UNL 1 8.674 0.222 -1.489 1.00 0.00 H +HETATM 65 H11 UNL 1 7.180 0.889 -0.860 1.00 0.00 H +HETATM 66 H12 UNL 1 8.612 2.452 -2.295 1.00 0.00 H +HETATM 67 H13 UNL 1 9.853 2.365 -1.067 1.00 0.00 H +HETATM 68 H14 UNL 1 8.907 4.310 -0.433 1.00 0.00 H +HETATM 69 H15 UNL 1 7.929 3.266 0.574 1.00 0.00 H +HETATM 70 H16 UNL 1 7.144 4.359 -2.198 1.00 0.00 H +HETATM 71 H17 UNL 1 6.708 5.098 -0.668 1.00 0.00 H +HETATM 72 H18 UNL 1 4.140 1.202 -4.148 1.00 0.00 H +HETATM 73 H19 UNL 1 1.968 0.179 -4.158 1.00 0.00 H +HETATM 74 H20 UNL 1 3.233 3.333 2.161 1.00 0.00 H +HETATM 75 H21 UNL 1 1.045 2.346 2.224 1.00 0.00 H +HETATM 76 H22 UNL 1 0.115 -0.664 -4.140 1.00 0.00 H +HETATM 77 H23 UNL 1 -2.083 -1.625 -4.089 1.00 0.00 H +HETATM 78 H24 UNL 1 -3.026 0.582 2.191 1.00 0.00 H +HETATM 79 H25 UNL 1 -0.830 1.551 2.222 1.00 0.00 H +HETATM 80 H26 UNL 1 -5.928 -3.016 -1.544 1.00 0.00 H +HETATM 81 H27 UNL 1 -6.116 -2.498 0.130 1.00 0.00 H +HETATM 82 H28 UNL 1 -6.787 -0.798 -2.338 1.00 0.00 H +HETATM 83 H29 UNL 1 -6.993 -0.261 -0.688 1.00 0.00 H +HETATM 84 H30 UNL 1 -9.116 -1.003 -1.711 1.00 0.00 H +HETATM 85 H31 UNL 1 -8.445 -2.582 -2.054 1.00 0.00 H +HETATM 86 H32 UNL 1 -8.321 -3.159 0.298 1.00 0.00 H +HETATM 87 H33 UNL 1 -9.935 -2.682 -0.112 1.00 0.00 H +HETATM 88 H34 UNL 1 -7.838 -1.088 1.405 1.00 0.00 H +HETATM 89 H35 UNL 1 -9.256 -1.805 2.084 1.00 0.00 H +HETATM 90 H36 UNL 1 -9.274 0.691 1.860 1.00 0.00 H +HETATM 91 H37 UNL 1 -9.258 0.569 0.099 1.00 0.00 H +HETATM 92 H38 UNL 1 -11.124 -0.450 3.103 1.00 0.00 H +HETATM 93 H39 UNL 1 -11.430 -1.805 2.002 1.00 0.00 H +HETATM 94 H40 UNL 1 -13.764 -0.902 1.566 1.00 0.00 H +HETATM 95 H41 UNL 1 -13.460 0.371 2.778 1.00 0.00 H +HETATM 96 H42 UNL 1 -14.503 -1.460 3.656 1.00 0.00 H +HETATM 97 H43 UNL 1 -11.041 2.138 0.415 1.00 0.00 H +HETATM 98 H44 UNL 1 -11.219 1.888 2.189 1.00 0.00 H +HETATM 99 H45 UNL 1 -12.621 1.644 1.090 1.00 0.00 H +HETATM 100 H46 UNL 1 -11.173 0.087 -1.113 1.00 0.00 H +HETATM 101 H47 UNL 1 -12.767 -0.142 -0.342 1.00 0.00 H +HETATM 102 H48 UNL 1 -11.607 -1.491 -0.356 1.00 0.00 H +HETATM 103 H49 UNL 1 8.593 -3.459 0.340 1.00 0.00 H +HETATM 104 H50 UNL 1 8.938 -3.320 2.100 1.00 0.00 H +HETATM 105 H51 UNL 1 10.217 -3.872 0.958 1.00 0.00 H +HETATM 106 H52 UNL 1 10.855 -0.630 -0.582 1.00 0.00 H +HETATM 107 H53 UNL 1 9.696 -1.846 -1.240 1.00 0.00 H +HETATM 108 H54 UNL 1 11.253 -2.376 -0.545 1.00 0.00 H +CONECT 1 2 55 +CONECT 2 3 56 57 +CONECT 3 4 58 59 +CONECT 4 5 53 54 +CONECT 5 6 60 61 +CONECT 6 7 62 63 +CONECT 7 8 64 65 +CONECT 8 9 66 67 +CONECT 9 10 68 69 +CONECT 10 11 70 71 +CONECT 11 12 21 +CONECT 12 13 13 14 +CONECT 14 15 15 19 +CONECT 15 16 72 +CONECT 16 17 17 73 +CONECT 17 18 28 +CONECT 18 19 25 25 +CONECT 19 20 20 +CONECT 20 21 23 +CONECT 21 22 22 +CONECT 23 24 24 74 +CONECT 24 25 75 +CONECT 25 26 +CONECT 26 27 35 35 +CONECT 27 28 32 32 +CONECT 28 29 29 +CONECT 29 30 76 +CONECT 30 31 31 77 +CONECT 31 32 39 +CONECT 32 33 +CONECT 33 34 34 36 +CONECT 34 35 78 +CONECT 35 79 +CONECT 36 37 37 38 +CONECT 38 39 41 +CONECT 39 40 40 +CONECT 41 42 80 81 +CONECT 42 43 82 83 +CONECT 43 44 84 85 +CONECT 44 45 86 87 +CONECT 45 46 88 89 +CONECT 46 47 90 91 +CONECT 47 48 51 52 +CONECT 48 49 92 93 +CONECT 49 50 94 95 +CONECT 50 96 +CONECT 51 97 98 99 +CONECT 52 100 101 102 +CONECT 53 103 104 105 +CONECT 54 106 107 108 +END diff --git a/structures_3d/OYRKTNMRILSTFV-UHFFFAOYSA-L.sdf b/structures_3d/OYRKTNMRILSTFV-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cc6580d5e5469ba716eeeff572fea26388995b2c --- /dev/null +++ b/structures_3d/OYRKTNMRILSTFV-UHFFFAOYSA-L.sdf @@ -0,0 +1,228 @@ + + RDKit 3D + +108114 0 0 0 0 0 0 0 0999 V2000 + 12.8178 -1.6718 3.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0239 -2.2029 2.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7556 -1.3443 2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7870 -1.7626 0.8921 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4968 -0.8969 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7001 0.5888 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2699 0.9529 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7653 2.3356 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1456 3.5195 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9161 4.1339 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6948 3.3378 -1.0668 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3182 2.5866 -2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0353 2.4066 -3.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9815 1.9477 -2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5258 1.2693 -3.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2623 0.6835 -3.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3992 0.7472 -2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8776 1.4352 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1820 2.0355 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6565 2.7103 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9894 3.3574 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4191 3.8577 1.1666 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8734 2.8017 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6050 2.2267 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0627 1.5361 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2498 0.9571 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7289 0.2703 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0908 0.1598 -2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4473 -0.5372 -3.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7211 -1.0994 -3.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5154 -0.9848 -2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0432 -0.3080 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8575 -0.1874 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3992 0.4841 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1216 1.0392 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2226 -0.7653 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9672 -0.5440 1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5995 -1.5206 -0.9055 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8642 -1.5977 -2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2829 -2.1247 -3.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9222 -2.1385 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0119 -1.1531 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4191 -1.7571 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9241 -2.2860 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8929 -1.2980 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5807 0.0619 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1338 0.0804 1.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6751 -0.7559 2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1871 -0.6370 2.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.5434 -1.5397 3.4944 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5368 1.5549 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7069 -0.4080 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3510 -3.2189 1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4484 -1.6385 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6298 -2.2082 3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6201 -2.1806 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7845 -3.2389 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0471 -0.3040 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1884 -1.3729 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7612 -1.3493 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1265 -1.0076 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7263 0.9178 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0724 1.1620 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6737 0.2224 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1801 0.8891 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6116 2.4523 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8526 2.3654 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9071 4.3101 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 3.2656 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1445 4.3587 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7084 5.0983 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1395 1.2015 -4.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9678 0.1790 -4.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2335 3.3325 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0454 2.3464 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1154 -0.6635 -4.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0830 -1.6250 -4.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0265 0.5820 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8297 1.5513 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9278 -3.0156 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1159 -2.4977 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7865 -0.7976 -2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9925 -0.2611 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1164 -1.0029 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4452 -2.5816 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3213 -3.1586 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9347 -2.6825 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8380 -1.0880 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2562 -1.8053 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2737 0.6908 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2583 0.5694 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1235 -0.4501 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4305 -1.8045 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7643 -0.9019 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.4602 0.3712 2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.5026 -1.4596 3.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0407 2.1379 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2187 1.8883 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.6211 1.6437 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1732 0.0870 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7670 -0.1422 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6066 -1.4908 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5935 -3.4594 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9384 -3.3205 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2168 -3.8720 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8550 -0.6302 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6962 -1.8465 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2528 -2.3756 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 20 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 33 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 1 0 + 39 40 2 0 + 38 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 47 51 1 0 + 47 52 1 0 + 4 53 1 0 + 4 54 1 0 + 21 11 1 0 + 35 26 2 0 + 19 14 1 0 + 32 27 2 0 + 28 17 1 0 + 39 31 1 0 + 25 18 2 0 + 1 55 1 0 + 2 56 1 0 + 2 57 1 0 + 3 58 1 0 + 3 59 1 0 + 5 60 1 0 + 5 61 1 0 + 6 62 1 0 + 6 63 1 0 + 7 64 1 0 + 7 65 1 0 + 8 66 1 0 + 8 67 1 0 + 9 68 1 0 + 9 69 1 0 + 10 70 1 0 + 10 71 1 0 + 15 72 1 0 + 16 73 1 0 + 23 74 1 0 + 24 75 1 0 + 29 76 1 0 + 30 77 1 0 + 34 78 1 0 + 35 79 1 0 + 41 80 1 0 + 41 81 1 0 + 42 82 1 0 + 42 83 1 0 + 43 84 1 0 + 43 85 1 0 + 44 86 1 0 + 44 87 1 0 + 45 88 1 0 + 45 89 1 0 + 46 90 1 0 + 46 91 1 0 + 48 92 1 0 + 48 93 1 0 + 49 94 1 0 + 49 95 1 0 + 50 96 1 0 + 51 97 1 0 + 51 98 1 0 + 51 99 1 0 + 52100 1 0 + 52101 1 0 + 52102 1 0 + 53103 1 0 + 53104 1 0 + 53105 1 0 + 54106 1 0 + 54107 1 0 + 54108 1 0 +M CHG 2 4 1 47 1 +M END diff --git a/structures_3d/OYRKTNMRILSTFV-UHFFFAOYSA-L.xyz b/structures_3d/OYRKTNMRILSTFV-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d02c743fca57f3190adf949052cc756dfd1af520 --- /dev/null +++ b/structures_3d/OYRKTNMRILSTFV-UHFFFAOYSA-L.xyz @@ -0,0 +1,110 @@ +108 + +O 12.817765 -1.671829 3.210549 +C 12.023887 -2.202919 2.157272 +C 10.755578 -1.344347 2.026082 +N 9.786993 -1.762588 0.892130 +C 8.496842 -0.896906 0.971458 +C 8.700074 0.588752 0.648171 +C 8.269940 0.952894 -0.780515 +C 8.765250 2.335573 -1.216211 +C 8.145560 3.519539 -0.467855 +C 6.916100 4.133943 -1.149925 +N 5.694816 3.337753 -1.066785 +C 5.318234 2.586566 -2.173266 +O 6.035329 2.406555 -3.153608 +C 3.981515 1.947667 -2.127463 +C 3.525823 1.269310 -3.250687 +C 2.262294 0.683548 -3.240974 +C 1.399153 0.747183 -2.119364 +C 1.877601 1.435201 -0.972151 +C 3.182011 2.035534 -0.987927 +C 3.656538 2.710280 0.136379 +C 4.989413 3.357359 0.130830 +O 5.419096 3.857696 1.166608 +C 2.873429 2.801714 1.280139 +C 1.605018 2.226718 1.299278 +C 1.062701 1.536066 0.187715 +C -0.249845 0.957054 0.194870 +C -0.728891 0.270325 -0.953075 +C 0.090775 0.159839 -2.108926 +C -0.447271 -0.537194 -3.218410 +C -1.721122 -1.099401 -3.205774 +C -2.515396 -0.984809 -2.072143 +C -2.043231 -0.308008 -0.946883 +C -2.857491 -0.187422 0.180387 +C -2.399202 0.484083 1.306405 +C -1.121582 1.039180 1.308974 +C -4.222620 -0.765291 0.199352 +O -4.967203 -0.543956 1.152823 +N -4.599525 -1.520619 -0.905474 +C -3.864250 -1.597672 -2.082793 +O -4.282891 -2.124730 -3.109723 +C -5.922175 -2.138466 -0.886841 +C -7.011863 -1.153134 -1.324184 +C -8.419100 -1.757100 -1.330575 +C -8.924064 -2.285996 0.015959 +C -8.892880 -1.298029 1.183997 +C -9.580662 0.061878 1.014723 +N -11.133767 0.080401 1.026930 +C -11.675146 -0.755940 2.205059 +C -13.187098 -0.637035 2.455472 +O -13.543359 -1.539653 3.494431 +C -11.536783 1.554870 1.196848 +C -11.706918 -0.408016 -0.297382 +C 9.350966 -3.218871 1.092199 +C 10.448439 -1.638511 -0.473831 +H 13.629760 -2.208240 3.284820 +H 12.620100 -2.180611 1.241541 +H 11.784513 -3.238874 2.409985 +H 11.047137 -0.303990 1.853590 +H 10.188421 -1.372914 2.964627 +H 7.761162 -1.349291 0.295748 +H 8.126504 -1.007607 1.997773 +H 9.726291 0.917839 0.826248 +H 8.072420 1.162018 1.341511 +H 8.673746 0.222435 -1.488729 +H 7.180147 0.889057 -0.859538 +H 8.611553 2.452309 -2.295172 +H 9.852622 2.365388 -1.067005 +H 8.907076 4.310112 -0.433107 +H 7.928820 3.265568 0.573513 +H 7.144458 4.358666 -2.198486 +H 6.708361 5.098320 -0.668255 +H 4.139507 1.201530 -4.148043 +H 1.967785 0.179019 -4.157893 +H 3.233498 3.332503 2.160575 +H 1.045429 2.346397 2.223533 +H 0.115370 -0.663539 -4.139936 +H -2.083020 -1.624977 -4.088598 +H -3.026496 0.582045 2.190855 +H -0.829718 1.551275 2.222378 +H -5.927838 -3.015643 -1.544269 +H -6.115879 -2.497652 0.129643 +H -6.786524 -0.797593 -2.337820 +H -6.992546 -0.261100 -0.687920 +H -9.116397 -1.002902 -1.710908 +H -8.445191 -2.581552 -2.054338 +H -8.321308 -3.158592 0.298153 +H -9.934679 -2.682469 -0.112361 +H -7.837998 -1.088044 1.404553 +H -9.256166 -1.805291 2.084123 +H -9.273672 0.690784 1.860441 +H -9.258316 0.569385 0.099005 +H -11.123550 -0.450108 3.102526 +H -11.430468 -1.804548 2.001971 +H -13.764319 -0.901854 1.565924 +H -13.460188 0.371182 2.778277 +H -14.502565 -1.459573 3.655993 +H -11.040698 2.137949 0.414704 +H -11.218651 1.888326 2.188966 +H -12.621092 1.643725 1.090077 +H -11.173219 0.086956 -1.113010 +H -12.767010 -0.142213 -0.342152 +H -11.606630 -1.490804 -0.356463 +H 8.593492 -3.459419 0.339868 +H 8.938421 -3.320500 2.100073 +H 10.216831 -3.871971 0.957797 +H 10.854994 -0.630170 -0.582212 +H 9.696159 -1.846498 -1.239847 +H 11.252754 -2.375551 -0.545024 diff --git a/structures_3d/OZBFLQITCMCIOY-FOUAGVGXSA-O.pdb b/structures_3d/OZBFLQITCMCIOY-FOUAGVGXSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..af1f3f9ff4a4d2f5867ccd210e7c77bb61cf68d9 --- /dev/null +++ b/structures_3d/OZBFLQITCMCIOY-FOUAGVGXSA-O.pdb @@ -0,0 +1,225 @@ +HETATM 1 C1 UNL 1 2.014 1.860 -1.243 1.00 0.00 C +HETATM 2 C2 UNL 1 3.093 2.363 -0.275 1.00 0.00 C +HETATM 3 C3 UNL 1 3.229 3.893 -0.280 1.00 0.00 C +HETATM 4 C4 UNL 1 4.393 4.322 0.664 1.00 0.00 C +HETATM 5 C5 UNL 1 5.139 3.136 1.303 1.00 0.00 C +HETATM 6 C6 UNL 1 5.399 1.996 0.268 1.00 0.00 C +HETATM 7 O1 UNL 1 4.352 1.825 -0.699 1.00 0.00 O +HETATM 8 O2 UNL 1 5.588 0.751 0.932 1.00 0.00 O +HETATM 9 C7 UNL 1 6.545 -0.154 0.337 1.00 0.00 C +HETATM 10 C8 UNL 1 6.271 -0.455 -1.168 1.00 0.00 C +HETATM 11 O3 UNL 1 5.039 -1.185 -1.354 1.00 0.00 O +HETATM 12 C9 UNL 1 5.031 -2.433 -0.639 1.00 0.00 C +HETATM 13 C10 UNL 1 5.123 -2.191 0.890 1.00 0.00 C +HETATM 14 C11 UNL 1 6.450 -1.443 1.190 1.00 0.00 C +HETATM 15 O4 UNL 1 7.572 -2.288 0.955 1.00 0.00 O +HETATM 16 O5 UNL 1 4.004 -1.405 1.352 1.00 0.00 O +HETATM 17 O6 UNL 1 4.009 -3.274 -1.164 1.00 0.00 O +HETATM 18 C12 UNL 1 2.748 -3.451 -0.515 1.00 0.00 C +HETATM 19 C13 UNL 1 2.197 -4.812 -1.007 1.00 0.00 C +HETATM 20 O7 UNL 1 0.906 -5.152 -0.488 1.00 0.00 O +HETATM 21 C14 UNL 1 0.054 -4.067 -0.142 1.00 0.00 C +HETATM 22 C15 UNL 1 0.311 -2.801 -0.989 1.00 0.00 C +HETATM 23 C16 UNL 1 1.767 -2.329 -0.916 1.00 0.00 C +HETATM 24 O8 UNL 1 1.828 -1.212 -0.009 1.00 0.00 O +HETATM 25 O9 UNL 1 -0.023 -3.058 -2.370 1.00 0.00 O +HETATM 26 O10 UNL 1 -1.313 -4.426 -0.423 1.00 0.00 O +HETATM 27 C17 UNL 1 -1.825 -5.535 0.368 1.00 0.00 C +HETATM 28 C18 UNL 1 -3.030 -6.125 -0.427 1.00 0.00 C +HETATM 29 O11 UNL 1 -4.305 -5.487 -0.256 1.00 0.00 O +HETATM 30 C19 UNL 1 -4.527 -4.792 0.959 1.00 0.00 C +HETATM 31 C20 UNL 1 -3.664 -5.279 2.130 1.00 0.00 C +HETATM 32 C21 UNL 1 -2.197 -5.039 1.781 1.00 0.00 C +HETATM 33 O12 UNL 1 -1.376 -5.693 2.765 1.00 0.00 O +HETATM 34 O13 UNL 1 -3.959 -4.602 3.367 1.00 0.00 O +HETATM 35 O14 UNL 1 -4.234 -3.412 0.730 1.00 0.00 O +HETATM 36 C22 UNL 1 -5.393 -2.598 0.481 1.00 0.00 C +HETATM 37 C23 UNL 1 -5.170 -1.819 -0.832 1.00 0.00 C +HETATM 38 O15 UNL 1 -4.776 -0.464 -0.588 1.00 0.00 O +HETATM 39 C24 UNL 1 -5.654 0.332 0.208 1.00 0.00 C +HETATM 40 C25 UNL 1 -6.327 -0.445 1.372 1.00 0.00 C +HETATM 41 C26 UNL 1 -5.487 -1.671 1.695 1.00 0.00 C +HETATM 42 O16 UNL 1 -6.034 -2.403 2.809 1.00 0.00 O +HETATM 43 O17 UNL 1 -6.460 0.344 2.571 1.00 0.00 O +HETATM 44 O18 UNL 1 -4.900 1.399 0.837 1.00 0.00 O +HETATM 45 C27 UNL 1 -3.952 2.061 -0.015 1.00 0.00 C +HETATM 46 C28 UNL 1 -3.037 2.948 0.850 1.00 0.00 C +HETATM 47 O19 UNL 1 -2.073 3.597 0.005 1.00 0.00 O +HETATM 48 C29 UNL 1 -2.636 4.445 -0.987 1.00 0.00 C +HETATM 49 C30 UNL 1 -4.175 4.338 -1.161 1.00 0.00 C +HETATM 50 C31 UNL 1 -4.628 2.879 -1.144 1.00 0.00 C +HETATM 51 O20 UNL 1 -4.285 2.288 -2.408 1.00 0.00 O +HETATM 52 O21 UNL 1 -4.855 5.054 -0.117 1.00 0.00 O +HETATM 53 O22 UNL 1 -2.350 5.820 -0.721 1.00 0.00 O +HETATM 54 C32 UNL 1 -0.979 6.224 -0.559 1.00 0.00 C +HETATM 55 C33 UNL 1 0.009 5.686 -1.622 1.00 0.00 C +HETATM 56 O23 UNL 1 1.364 6.128 -1.413 1.00 0.00 O +HETATM 57 C34 UNL 1 1.865 5.868 -0.096 1.00 0.00 C +HETATM 58 O24 UNL 1 1.969 4.451 0.104 1.00 0.00 O +HETATM 59 C35 UNL 1 0.969 6.493 0.985 1.00 0.00 C +HETATM 60 C36 UNL 1 -0.451 5.934 0.859 1.00 0.00 C +HETATM 61 O25 UNL 1 -1.264 6.571 1.855 1.00 0.00 O +HETATM 62 O26 UNL 1 1.492 6.236 2.299 1.00 0.00 O +HETATM 63 C37 UNL 1 -0.374 6.132 -3.041 1.00 0.00 C +HETATM 64 O27 UNL 1 -0.197 7.536 -3.195 1.00 0.00 O +HETATM 65 C38 UNL 1 -2.275 2.113 1.895 1.00 0.00 C +HETATM 66 O28 UNL 1 -1.559 2.980 2.784 1.00 0.00 O +HETATM 67 C39 UNL 1 -6.356 -1.909 -1.806 1.00 0.00 C +HETATM 68 O29 UNL 1 -7.548 -1.377 -1.240 1.00 0.00 O +HETATM 69 C40 UNL 1 -3.202 -7.637 -0.196 1.00 0.00 C +HETATM 70 O30 UNL 1 -2.106 -8.374 -0.723 1.00 0.00 O +HETATM 71 C41 UNL 1 3.158 -5.967 -0.660 1.00 0.00 C +HETATM 72 O31 UNL 1 3.543 -5.914 0.712 1.00 0.00 O +HETATM 73 C42 UNL 1 7.469 -1.097 -1.899 1.00 0.00 C +HETATM 74 O32 UNL 1 8.594 -0.229 -1.836 1.00 0.00 O +HETATM 75 O33 UNL 1 4.359 2.645 2.405 1.00 0.00 O +HETATM 76 O34 UNL 1 5.272 5.196 -0.055 1.00 0.00 O +HETATM 77 N1 UNL 1 2.645 1.550 -2.574 1.00 0.00 N1+ +HETATM 78 H1 UNL 1 1.184 2.555 -1.417 1.00 0.00 H +HETATM 79 H2 UNL 1 1.599 0.903 -0.912 1.00 0.00 H +HETATM 80 H3 UNL 1 2.808 1.991 0.714 1.00 0.00 H +HETATM 81 H4 UNL 1 3.456 4.222 -1.303 1.00 0.00 H +HETATM 82 H5 UNL 1 3.976 4.934 1.475 1.00 0.00 H +HETATM 83 H6 UNL 1 6.104 3.447 1.719 1.00 0.00 H +HETATM 84 H7 UNL 1 6.300 2.271 -0.296 1.00 0.00 H +HETATM 85 H8 UNL 1 7.538 0.301 0.453 1.00 0.00 H +HETATM 86 H9 UNL 1 6.112 0.493 -1.692 1.00 0.00 H +HETATM 87 H10 UNL 1 5.929 -2.984 -0.928 1.00 0.00 H +HETATM 88 H11 UNL 1 5.087 -3.151 1.415 1.00 0.00 H +HETATM 89 H12 UNL 1 6.465 -1.156 2.248 1.00 0.00 H +HETATM 90 H13 UNL 1 7.680 -2.867 1.738 1.00 0.00 H +HETATM 91 H14 UNL 1 4.347 -0.528 1.632 1.00 0.00 H +HETATM 92 H15 UNL 1 2.864 -3.491 0.573 1.00 0.00 H +HETATM 93 H16 UNL 1 2.106 -4.794 -2.105 1.00 0.00 H +HETATM 94 H17 UNL 1 0.181 -3.842 0.925 1.00 0.00 H +HETATM 95 H18 UNL 1 -0.372 -2.011 -0.664 1.00 0.00 H +HETATM 96 H19 UNL 1 2.078 -1.922 -1.888 1.00 0.00 H +HETATM 97 H20 UNL 1 2.621 -1.334 0.566 1.00 0.00 H +HETATM 98 H21 UNL 1 -0.790 -3.661 -2.324 1.00 0.00 H +HETATM 99 H22 UNL 1 -1.041 -6.299 0.420 1.00 0.00 H +HETATM 100 H23 UNL 1 -2.797 -5.994 -1.496 1.00 0.00 H +HETATM 101 H24 UNL 1 -5.580 -4.924 1.240 1.00 0.00 H +HETATM 102 H25 UNL 1 -3.840 -6.342 2.321 1.00 0.00 H +HETATM 103 H26 UNL 1 -1.964 -3.973 1.890 1.00 0.00 H +HETATM 104 H27 UNL 1 -1.775 -5.470 3.629 1.00 0.00 H +HETATM 105 H28 UNL 1 -4.530 -3.827 3.163 1.00 0.00 H +HETATM 106 H29 UNL 1 -6.288 -3.225 0.396 1.00 0.00 H +HETATM 107 H30 UNL 1 -4.319 -2.270 -1.356 1.00 0.00 H +HETATM 108 H31 UNL 1 -6.419 0.793 -0.427 1.00 0.00 H +HETATM 109 H32 UNL 1 -7.341 -0.754 1.107 1.00 0.00 H +HETATM 110 H33 UNL 1 -4.486 -1.356 2.026 1.00 0.00 H +HETATM 111 H34 UNL 1 -6.266 -1.713 3.470 1.00 0.00 H +HETATM 112 H35 UNL 1 -6.014 1.196 2.379 1.00 0.00 H +HETATM 113 H36 UNL 1 -3.299 1.303 -0.472 1.00 0.00 H +HETATM 114 H37 UNL 1 -3.601 3.703 1.409 1.00 0.00 H +HETATM 115 H38 UNL 1 -2.180 4.156 -1.938 1.00 0.00 H +HETATM 116 H39 UNL 1 -4.457 4.830 -2.102 1.00 0.00 H +HETATM 117 H40 UNL 1 -5.719 2.850 -1.046 1.00 0.00 H +HETATM 118 H41 UNL 1 -5.110 1.955 -2.809 1.00 0.00 H +HETATM 119 H42 UNL 1 -4.377 5.908 -0.033 1.00 0.00 H +HETATM 120 H43 UNL 1 -1.013 7.318 -0.649 1.00 0.00 H +HETATM 121 H44 UNL 1 0.007 4.590 -1.610 1.00 0.00 H +HETATM 122 H45 UNL 1 2.855 6.332 -0.029 1.00 0.00 H +HETATM 123 H46 UNL 1 0.945 7.584 0.861 1.00 0.00 H +HETATM 124 H47 UNL 1 -0.431 4.867 1.090 1.00 0.00 H +HETATM 125 H48 UNL 1 -1.865 5.875 2.194 1.00 0.00 H +HETATM 126 H49 UNL 1 0.769 6.500 2.907 1.00 0.00 H +HETATM 127 H50 UNL 1 -1.407 5.886 -3.291 1.00 0.00 H +HETATM 128 H51 UNL 1 0.279 5.649 -3.778 1.00 0.00 H +HETATM 129 H52 UNL 1 0.708 7.738 -2.886 1.00 0.00 H +HETATM 130 H53 UNL 1 -1.535 1.463 1.412 1.00 0.00 H +HETATM 131 H54 UNL 1 -2.951 1.492 2.493 1.00 0.00 H +HETATM 132 H55 UNL 1 -1.935 2.849 3.674 1.00 0.00 H +HETATM 133 H56 UNL 1 -6.143 -1.340 -2.718 1.00 0.00 H +HETATM 134 H57 UNL 1 -6.545 -2.952 -2.077 1.00 0.00 H +HETATM 135 H58 UNL 1 -8.282 -1.614 -1.842 1.00 0.00 H +HETATM 136 H59 UNL 1 -3.281 -7.869 0.871 1.00 0.00 H +HETATM 137 H60 UNL 1 -4.121 -8.003 -0.667 1.00 0.00 H +HETATM 138 H61 UNL 1 -2.143 -8.317 -1.695 1.00 0.00 H +HETATM 139 H62 UNL 1 2.671 -6.931 -0.843 1.00 0.00 H +HETATM 140 H63 UNL 1 4.070 -5.911 -1.262 1.00 0.00 H +HETATM 141 H64 UNL 1 3.461 -6.819 1.066 1.00 0.00 H +HETATM 142 H65 UNL 1 7.218 -1.260 -2.953 1.00 0.00 H +HETATM 143 H66 UNL 1 7.745 -2.069 -1.492 1.00 0.00 H +HETATM 144 H67 UNL 1 9.370 -0.753 -2.107 1.00 0.00 H +HETATM 145 H68 UNL 1 4.390 3.313 3.115 1.00 0.00 H +HETATM 146 H69 UNL 1 6.017 4.708 -0.451 1.00 0.00 H +HETATM 147 H70 UNL 1 2.917 2.412 -3.075 1.00 0.00 H +HETATM 148 H71 UNL 1 3.505 1.002 -2.366 1.00 0.00 H +HETATM 149 H72 UNL 1 2.040 0.953 -3.143 1.00 0.00 H +CONECT 1 2 77 78 79 +CONECT 2 3 7 80 +CONECT 3 4 58 81 +CONECT 4 5 76 82 +CONECT 5 6 75 83 +CONECT 6 7 8 84 +CONECT 8 9 +CONECT 9 10 14 85 +CONECT 10 11 73 86 +CONECT 11 12 +CONECT 12 13 17 87 +CONECT 13 14 16 88 +CONECT 14 15 89 +CONECT 15 90 +CONECT 16 91 +CONECT 17 18 +CONECT 18 19 23 92 +CONECT 19 20 71 93 +CONECT 20 21 +CONECT 21 22 26 94 +CONECT 22 23 25 95 +CONECT 23 24 96 +CONECT 24 97 +CONECT 25 98 +CONECT 26 27 +CONECT 27 28 32 99 +CONECT 28 29 69 100 +CONECT 29 30 +CONECT 30 31 35 101 +CONECT 31 32 34 102 +CONECT 32 33 103 +CONECT 33 104 +CONECT 34 105 +CONECT 35 36 +CONECT 36 37 41 106 +CONECT 37 38 67 107 +CONECT 38 39 +CONECT 39 40 44 108 +CONECT 40 41 43 109 +CONECT 41 42 110 +CONECT 42 111 +CONECT 43 112 +CONECT 44 45 +CONECT 45 46 50 113 +CONECT 46 47 65 114 +CONECT 47 48 +CONECT 48 49 53 115 +CONECT 49 50 52 116 +CONECT 50 51 117 +CONECT 51 118 +CONECT 52 119 +CONECT 53 54 +CONECT 54 55 60 120 +CONECT 55 56 63 121 +CONECT 56 57 +CONECT 57 58 59 122 +CONECT 59 60 62 123 +CONECT 60 61 124 +CONECT 61 125 +CONECT 62 126 +CONECT 63 64 127 128 +CONECT 64 129 +CONECT 65 66 130 131 +CONECT 66 132 +CONECT 67 68 133 134 +CONECT 68 135 +CONECT 69 70 136 137 +CONECT 70 138 +CONECT 71 72 139 140 +CONECT 72 141 +CONECT 73 74 142 143 +CONECT 74 144 +CONECT 75 145 +CONECT 76 146 +CONECT 77 147 148 149 +END diff --git a/structures_3d/OZBFLQITCMCIOY-FOUAGVGXSA-O.sdf b/structures_3d/OZBFLQITCMCIOY-FOUAGVGXSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c7689404c4a16cc4976a8cfca4b810d1a0b875ff --- /dev/null +++ b/structures_3d/OZBFLQITCMCIOY-FOUAGVGXSA-O.sdf @@ -0,0 +1,311 @@ + + RDKit 3D + +149156 0 0 0 0 0 0 0 0999 V2000 + 2.0144 1.8600 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0933 2.3625 -0.2753 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2294 3.8929 -0.2796 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3926 4.3222 0.6639 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1393 3.1362 1.3030 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.3993 1.9963 0.2676 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3524 1.8246 -0.6989 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5876 0.7507 0.9321 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5450 -0.1538 0.3366 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.2706 -0.4554 -1.1678 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.0393 -1.1854 -1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0306 -2.4328 -0.6390 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1233 -2.1909 0.8896 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.4500 -1.4434 1.1898 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.5718 -2.2883 0.9554 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0040 -1.4049 1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0094 -3.2742 -1.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7481 -3.4511 -0.5148 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1975 -4.8119 -1.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9056 -5.1516 -0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0544 -4.0666 -0.1421 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3113 -2.8013 -0.9888 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7668 -2.3291 -0.9160 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8278 -1.2117 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0225 -3.0582 -2.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3132 -4.4257 -0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8249 -5.5354 0.3677 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.0298 -6.1253 -0.4272 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.3048 -5.4865 -0.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5265 -4.7921 0.9595 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.6645 -5.2785 2.1302 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1965 -5.0394 1.7813 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3761 -5.6927 2.7647 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9593 -4.6023 3.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2339 -3.4121 0.7304 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3932 -2.5975 0.4805 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.1702 -1.8193 -0.8318 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.7756 -0.4645 -0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6536 0.3322 0.2080 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.3273 -0.4451 1.3718 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.4872 -1.6705 1.6952 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.0344 -2.4033 2.8092 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4602 0.3441 2.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9003 1.3988 0.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9519 2.0605 -0.0149 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.0366 2.9484 0.8502 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0730 3.5974 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6363 4.4447 -0.9870 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.1745 4.3377 -1.1607 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.6278 2.8792 -1.1436 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2847 2.2883 -2.4083 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8554 5.0536 -0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3502 5.8199 -0.7211 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9792 6.2241 -0.5590 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0091 5.6858 -1.6222 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3642 6.1282 -1.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8647 5.8684 -0.0964 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9690 4.4507 0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9691 6.4934 0.9849 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4507 5.9345 0.8588 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2641 6.5713 1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4921 6.2356 2.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3741 6.1321 -3.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1966 7.5355 -3.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2747 2.1135 1.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5588 2.9801 2.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3564 -1.9091 -1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5478 -1.3771 -1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2017 -7.6372 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1059 -8.3743 -0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1582 -5.9668 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5425 -5.9136 0.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4693 -1.0969 -1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5941 -0.2292 -1.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3591 2.6447 2.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2722 5.1956 -0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6445 1.5501 -2.5737 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1843 2.5549 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5991 0.9029 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8075 1.9913 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4560 4.2217 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9762 4.9337 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1039 3.4469 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2998 2.2708 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5380 0.3006 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1118 0.4926 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9285 -2.9836 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0870 -3.1507 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4652 -1.1565 2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6798 -2.8667 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3473 -0.5278 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8644 -3.4914 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1058 -4.7940 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1809 -3.8423 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3720 -2.0108 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0785 -1.9215 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6209 -1.3342 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7898 -3.6615 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0411 -6.2986 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7968 -5.9940 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5797 -4.9241 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8396 -6.3424 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9636 -3.9726 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7752 -5.4704 3.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5305 -3.8267 3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2882 -3.2254 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3192 -2.2699 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4194 0.7934 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3410 -0.7541 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4858 -1.3563 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2657 -1.7126 3.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0145 1.1961 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2987 1.3025 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6014 3.7025 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1804 4.1558 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4573 4.8301 -2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7192 2.8501 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1102 1.9552 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3768 5.9077 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0130 7.3179 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0066 4.5902 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8548 6.3323 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9449 7.5837 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4313 4.8668 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8653 5.8749 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7693 6.4996 2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4068 5.8861 -3.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2789 5.6486 -3.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7081 7.7375 -2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5347 1.4630 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9510 1.4918 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9350 2.8493 3.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1429 -1.3399 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5453 -2.9519 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2823 -1.6138 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2814 -7.8694 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1208 -8.0029 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1433 -8.3169 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6707 -6.9311 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0696 -5.9114 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4605 -6.8193 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2181 -1.2596 -2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7450 -2.0691 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3701 -0.7534 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3905 3.3126 3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0172 4.7079 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9175 2.4123 -3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5048 1.0017 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0399 0.9528 -3.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 22 25 1 0 + 21 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 31 34 1 0 + 30 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 40 43 1 0 + 39 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 49 52 1 0 + 48 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 57 59 1 0 + 59 60 1 0 + 60 61 1 0 + 59 62 1 0 + 55 63 1 0 + 63 64 1 0 + 46 65 1 0 + 65 66 1 0 + 37 67 1 0 + 67 68 1 0 + 28 69 1 0 + 69 70 1 0 + 19 71 1 0 + 71 72 1 0 + 10 73 1 0 + 73 74 1 0 + 5 75 1 0 + 4 76 1 0 + 1 77 1 0 + 7 2 1 0 + 58 3 1 0 + 14 9 1 0 + 23 18 1 0 + 32 27 1 0 + 41 36 1 0 + 50 45 1 0 + 60 54 1 0 + 1 78 1 0 + 1 79 1 0 + 2 80 1 1 + 3 81 1 6 + 4 82 1 1 + 5 83 1 1 + 6 84 1 6 + 9 85 1 6 + 10 86 1 6 + 12 87 1 6 + 13 88 1 1 + 14 89 1 1 + 15 90 1 0 + 16 91 1 0 + 18 92 1 1 + 19 93 1 6 + 21 94 1 1 + 22 95 1 1 + 23 96 1 6 + 24 97 1 0 + 25 98 1 0 + 27 99 1 1 + 28100 1 6 + 30101 1 1 + 31102 1 1 + 32103 1 6 + 33104 1 0 + 34105 1 0 + 36106 1 6 + 37107 1 6 + 39108 1 6 + 40109 1 6 + 41110 1 1 + 42111 1 0 + 43112 1 0 + 45113 1 6 + 46114 1 1 + 48115 1 6 + 49116 1 6 + 50117 1 1 + 51118 1 0 + 52119 1 0 + 54120 1 1 + 55121 1 6 + 57122 1 6 + 59123 1 6 + 60124 1 1 + 61125 1 0 + 62126 1 0 + 63127 1 0 + 63128 1 0 + 64129 1 0 + 65130 1 0 + 65131 1 0 + 66132 1 0 + 67133 1 0 + 67134 1 0 + 68135 1 0 + 69136 1 0 + 69137 1 0 + 70138 1 0 + 71139 1 0 + 71140 1 0 + 72141 1 0 + 73142 1 0 + 73143 1 0 + 74144 1 0 + 75145 1 0 + 76146 1 0 + 77147 1 0 + 77148 1 0 + 77149 1 0 +M CHG 1 77 1 +M END diff --git a/structures_3d/OZBFLQITCMCIOY-FOUAGVGXSA-O.xyz b/structures_3d/OZBFLQITCMCIOY-FOUAGVGXSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..49cc0adb9fde66c6e9b7be98f0440a1c426de083 --- /dev/null +++ b/structures_3d/OZBFLQITCMCIOY-FOUAGVGXSA-O.xyz @@ -0,0 +1,151 @@ +149 + +C 2.014427 1.860034 -1.242654 +C 3.093265 2.362503 -0.275285 +C 3.229422 3.892862 -0.279608 +C 4.392630 4.322182 0.663874 +C 5.139334 3.136232 1.302978 +C 5.399283 1.996337 0.267573 +O 4.352440 1.824624 -0.698881 +O 5.587585 0.750684 0.932114 +C 6.545013 -0.153787 0.336590 +C 6.270643 -0.455446 -1.167766 +O 5.039325 -1.185371 -1.354339 +C 5.030599 -2.432770 -0.639044 +C 5.123285 -2.190897 0.889638 +C 6.449965 -1.443427 1.189820 +O 7.571811 -2.288256 0.955393 +O 4.004032 -1.404902 1.351814 +O 4.009421 -3.274184 -1.163942 +C 2.748110 -3.451087 -0.514786 +C 2.197453 -4.811904 -1.007296 +O 0.905649 -5.151619 -0.487746 +C 0.054398 -4.066596 -0.142100 +C 0.311276 -2.801289 -0.988752 +C 1.766769 -2.329053 -0.915959 +O 1.827805 -1.211736 -0.009095 +O -0.022547 -3.058172 -2.370336 +O -1.313202 -4.425652 -0.423122 +C -1.824864 -5.535411 0.367651 +C -3.029789 -6.125318 -0.427169 +O -4.304834 -5.486503 -0.255977 +C -4.526526 -4.792055 0.959455 +C -3.664477 -5.278527 2.130154 +C -2.196510 -5.039376 1.781301 +O -1.376126 -5.692653 2.764702 +O -3.959323 -4.602261 3.367010 +O -4.233925 -3.412147 0.730408 +C -5.393193 -2.597510 0.480525 +C -5.170184 -1.819271 -0.831845 +O -4.775625 -0.464452 -0.588384 +C -5.653637 0.332190 0.208018 +C -6.327293 -0.445141 1.371765 +C -5.487184 -1.670525 1.695236 +O -6.034409 -2.403297 2.809166 +O -6.460173 0.344150 2.570773 +O -4.900312 1.398759 0.837000 +C -3.951910 2.060545 -0.014943 +C -3.036635 2.948428 0.850217 +O -2.072950 3.597368 0.005105 +C -2.636337 4.444660 -0.987037 +C -4.174503 4.337652 -1.160708 +C -4.627818 2.879157 -1.143577 +O -4.284708 2.288294 -2.408338 +O -4.855449 5.053575 -0.116502 +O -2.350196 5.819922 -0.721074 +C -0.979214 6.224077 -0.559004 +C 0.009100 5.685811 -1.622187 +O 1.364152 6.128213 -1.412710 +C 1.864696 5.868444 -0.096353 +O 1.969019 4.450723 0.103693 +C 0.969088 6.493373 0.984861 +C -0.450720 5.934484 0.858840 +O -1.264064 6.571338 1.854831 +O 1.492124 6.235635 2.299408 +C -0.374098 6.132093 -3.041420 +O -0.196570 7.535528 -3.194856 +C -2.274737 2.113466 1.894885 +O -1.558821 2.980096 2.784478 +C -6.356373 -1.909131 -1.805734 +O -7.547777 -1.377143 -1.239563 +C -3.201727 -7.637182 -0.196163 +O -2.105863 -8.374277 -0.722754 +C 3.158196 -5.966841 -0.659537 +O 3.542545 -5.913557 0.712000 +C 7.469290 -1.096852 -1.898556 +O 8.594088 -0.229199 -1.836193 +O 4.359109 2.644706 2.404543 +O 5.272249 5.195601 -0.055329 +N 2.644514 1.550057 -2.573749 +H 1.184321 2.554898 -1.416570 +H 1.599131 0.902903 -0.912232 +H 2.807538 1.991324 0.714240 +H 3.455981 4.221667 -1.302780 +H 3.976225 4.933747 1.475059 +H 6.103901 3.446889 1.719434 +H 6.299798 2.270762 -0.295701 +H 7.538043 0.300649 0.453338 +H 6.111793 0.492572 -1.692000 +H 5.928540 -2.983605 -0.928158 +H 5.086972 -3.150716 1.415166 +H 6.465220 -1.156478 2.248490 +H 7.679769 -2.866746 1.737571 +H 4.347300 -0.527831 1.632235 +H 2.864427 -3.491370 0.572732 +H 2.105829 -4.793951 -2.105369 +H 0.180931 -3.842336 0.924789 +H -0.371999 -2.010759 -0.663967 +H 2.078494 -1.921523 -1.888044 +H 2.620880 -1.334233 0.566146 +H -0.789823 -3.661491 -2.324052 +H -1.041074 -6.298564 0.420497 +H -2.796752 -5.993959 -1.495829 +H -5.579696 -4.924141 1.239693 +H -3.839604 -6.342411 2.320649 +H -1.963619 -3.972621 1.889773 +H -1.775190 -5.470428 3.629478 +H -4.530465 -3.826699 3.163254 +H -6.288214 -3.225449 0.395720 +H -4.319157 -2.269863 -1.355527 +H -6.419390 0.793402 -0.426669 +H -7.340977 -0.754081 1.107176 +H -4.485839 -1.356316 2.025627 +H -6.265744 -1.712572 3.470167 +H -6.014452 1.196077 2.379356 +H -3.298733 1.302524 -0.472351 +H -3.601374 3.702507 1.408587 +H -2.180449 4.155849 -1.937725 +H -4.457303 4.830136 -2.102165 +H -5.719166 2.850133 -1.046211 +H -5.110178 1.955187 -2.808641 +H -4.376797 5.907722 -0.033413 +H -1.012951 7.317866 -0.648615 +H 0.006599 4.590184 -1.609501 +H 2.854767 6.332271 -0.028790 +H 0.944922 7.583726 0.860944 +H -0.431297 4.866835 1.089945 +H -1.865288 5.874921 2.193947 +H 0.769255 6.499581 2.906749 +H -1.406848 5.886105 -3.290615 +H 0.278915 5.648648 -3.777995 +H 0.708089 7.737538 -2.885963 +H -1.534738 1.463042 1.412107 +H -2.950950 1.491791 2.492854 +H -1.935036 2.849306 3.673868 +H -6.142907 -1.339942 -2.718338 +H -6.545342 -2.951949 -2.077163 +H -8.282297 -1.613801 -1.841828 +H -3.281427 -7.869364 0.870634 +H -4.120791 -8.002858 -0.667007 +H -2.143269 -8.316889 -1.694748 +H 2.670692 -6.931101 -0.842980 +H 4.069610 -5.911447 -1.261626 +H 3.460541 -6.819334 1.065817 +H 7.218133 -1.259627 -2.952664 +H 7.745014 -2.069100 -1.491623 +H 9.370085 -0.753439 -2.107300 +H 4.390472 3.312580 3.115183 +H 6.017177 4.707851 -0.450506 +H 2.917487 2.412292 -3.075041 +H 3.504846 1.001697 -2.366113 +H 2.039938 0.952790 -3.143298 diff --git a/structures_3d/OZELKAJRKNUPCT-UHFFFAOYSA-N.pdb b/structures_3d/OZELKAJRKNUPCT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b1f64445c40cd7ff4ba72e7cc950d949fed738e0 --- /dev/null +++ b/structures_3d/OZELKAJRKNUPCT-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 -3.952 0.062 0.523 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.852 0.194 -0.232 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.915 -0.927 -0.567 1.00 0.00 C +HETATM 4 N1 UNL 1 -0.575 -0.700 -0.037 1.00 0.00 N +HETATM 5 C4 UNL 1 0.195 0.242 -0.851 1.00 0.00 C +HETATM 6 C5 UNL 1 1.586 0.340 -0.329 1.00 0.00 C +HETATM 7 C6 UNL 1 2.152 1.010 0.736 1.00 0.00 C +HETATM 8 C7 UNL 1 3.533 0.697 0.716 1.00 0.00 C +HETATM 9 C8 UNL 1 3.722 -0.145 -0.357 1.00 0.00 C +HETATM 10 BR1 UNL 1 5.386 -0.900 -0.883 1.00 0.00 BR +HETATM 11 O1 UNL 1 2.543 -0.368 -0.997 1.00 0.00 O +HETATM 12 H1 UNL 1 -4.592 0.916 0.725 1.00 0.00 H +HETATM 13 H2 UNL 1 -4.231 -0.889 0.964 1.00 0.00 H +HETATM 14 H3 UNL 1 -2.625 1.173 -0.646 1.00 0.00 H +HETATM 15 H4 UNL 1 -2.293 -1.860 -0.132 1.00 0.00 H +HETATM 16 H5 UNL 1 -1.895 -1.086 -1.652 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.073 -1.588 -0.039 1.00 0.00 H +HETATM 18 H7 UNL 1 0.225 -0.085 -1.898 1.00 0.00 H +HETATM 19 H8 UNL 1 -0.256 1.240 -0.826 1.00 0.00 H +HETATM 20 H9 UNL 1 1.624 1.636 1.442 1.00 0.00 H +HETATM 21 H10 UNL 1 4.294 1.039 1.403 1.00 0.00 H +CONECT 1 2 2 12 13 +CONECT 2 3 14 +CONECT 3 4 15 16 +CONECT 4 5 17 +CONECT 5 6 18 19 +CONECT 6 7 7 11 +CONECT 7 8 20 +CONECT 8 9 9 21 +CONECT 9 10 11 +END diff --git a/structures_3d/OZELKAJRKNUPCT-UHFFFAOYSA-N.sdf b/structures_3d/OZELKAJRKNUPCT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..59af531acdc0e30f60a0505f60d8f3219e8ada0d --- /dev/null +++ b/structures_3d/OZELKAJRKNUPCT-UHFFFAOYSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -3.9521 0.0624 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8524 0.1939 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9154 -0.9270 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5750 -0.6999 -0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1955 0.2421 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5858 0.3404 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1522 1.0096 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5332 0.6966 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7215 -0.1448 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3859 -0.9005 -0.8825 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5426 -0.3678 -0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5917 0.9158 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2307 -0.8894 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6252 1.1725 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2933 -1.8601 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8949 -1.0862 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0728 -1.5876 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2246 -0.0846 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2564 1.2398 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6242 1.6360 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2944 1.0387 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 9 11 1 0 + 11 6 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 7 20 1 0 + 8 21 1 0 +M END diff --git a/structures_3d/OZELKAJRKNUPCT-UHFFFAOYSA-N.xyz b/structures_3d/OZELKAJRKNUPCT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1b2215a79268f348fd5b820b642d38d3fde8eb7c --- /dev/null +++ b/structures_3d/OZELKAJRKNUPCT-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C -3.952083 0.062432 0.522723 +C -2.852441 0.193946 -0.231933 +C -1.915445 -0.927024 -0.567491 +N -0.575041 -0.699861 -0.037438 +C 0.195472 0.242055 -0.851465 +C 1.585839 0.340432 -0.329235 +C 2.152173 1.009552 0.736415 +C 3.533231 0.696594 0.716017 +C 3.721534 -0.144831 -0.356609 +Br 5.385902 -0.900471 -0.882550 +O 2.542617 -0.367835 -0.997031 +H -4.591679 0.915808 0.725116 +H -4.230745 -0.889371 0.963996 +H -2.625195 1.172529 -0.646142 +H -2.293252 -1.860147 -0.131543 +H -1.894911 -1.086171 -1.652223 +H -0.072768 -1.587623 -0.039346 +H 0.224622 -0.084597 -1.898117 +H -0.256376 1.239812 -0.825727 +H 1.624192 1.636049 1.442165 +H 4.294355 1.038723 1.402608 diff --git a/structures_3d/PAPOWGUGSPRWHF-UHFFFAOYSA-N.pdb b/structures_3d/PAPOWGUGSPRWHF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..beff150b3242fcb041731a725d7bcdaf7adca394 --- /dev/null +++ b/structures_3d/PAPOWGUGSPRWHF-UHFFFAOYSA-N.pdb @@ -0,0 +1,99 @@ +HETATM 1 C1 UNL 1 11.008 -1.959 2.938 1.00 0.00 C +HETATM 2 N1 UNL 1 9.777 -1.411 2.330 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 9.453 -0.115 2.531 1.00 0.00 C +HETATM 4 C3 UNL 1 8.290 0.421 1.973 1.00 0.00 C +HETATM 5 C4 UNL 1 7.439 -0.374 1.196 1.00 0.00 C +HETATM 6 C5 UNL 1 7.805 -1.714 1.019 1.00 0.00 C +HETATM 7 C6 UNL 1 8.975 -2.215 1.599 1.00 0.00 C +HETATM 8 C7 UNL 1 6.221 0.185 0.576 1.00 0.00 C +HETATM 9 C8 UNL 1 5.211 0.776 1.344 1.00 0.00 C +HETATM 10 C9 UNL 1 4.094 1.349 0.732 1.00 0.00 C +HETATM 11 N2 UNL 1 3.965 1.345 -0.616 1.00 0.00 N1+ +HETATM 12 C10 UNL 1 4.918 0.769 -1.388 1.00 0.00 C +HETATM 13 C11 UNL 1 6.044 0.179 -0.811 1.00 0.00 C +HETATM 14 C12 UNL 1 2.852 2.096 -1.262 1.00 0.00 C +HETATM 15 C13 UNL 1 1.748 1.169 -1.784 1.00 0.00 C +HETATM 16 C14 UNL 1 0.663 0.846 -0.743 1.00 0.00 C +HETATM 17 C15 UNL 1 -0.529 0.042 -1.311 1.00 0.00 C +HETATM 18 C16 UNL 1 -1.459 0.865 -2.219 1.00 0.00 C +HETATM 19 C17 UNL 1 -2.576 0.040 -2.872 1.00 0.00 C +HETATM 20 N3 UNL 1 -3.791 -0.041 -2.014 1.00 0.00 N1+ +HETATM 21 C18 UNL 1 -4.083 -1.184 -1.353 1.00 0.00 C +HETATM 22 C19 UNL 1 -5.286 -1.319 -0.653 1.00 0.00 C +HETATM 23 C20 UNL 1 -6.224 -0.280 -0.625 1.00 0.00 C +HETATM 24 C21 UNL 1 -5.877 0.893 -1.306 1.00 0.00 C +HETATM 25 C22 UNL 1 -4.666 0.992 -1.995 1.00 0.00 C +HETATM 26 C23 UNL 1 -7.532 -0.426 0.059 1.00 0.00 C +HETATM 27 C24 UNL 1 -8.729 -0.038 -0.561 1.00 0.00 C +HETATM 28 C25 UNL 1 -9.957 -0.194 0.088 1.00 0.00 C +HETATM 29 N4 UNL 1 -10.014 -0.724 1.329 1.00 0.00 N1+ +HETATM 30 C26 UNL 1 -8.886 -1.111 1.964 1.00 0.00 C +HETATM 31 C27 UNL 1 -7.639 -0.969 1.346 1.00 0.00 C +HETATM 32 C28 UNL 1 -11.332 -0.883 1.981 1.00 0.00 C +HETATM 33 H1 UNL 1 11.767 -1.172 2.969 1.00 0.00 H +HETATM 34 H2 UNL 1 11.371 -2.790 2.330 1.00 0.00 H +HETATM 35 H3 UNL 1 10.751 -2.294 3.946 1.00 0.00 H +HETATM 36 H4 UNL 1 10.129 0.484 3.138 1.00 0.00 H +HETATM 37 H5 UNL 1 8.070 1.474 2.145 1.00 0.00 H +HETATM 38 H6 UNL 1 7.183 -2.392 0.438 1.00 0.00 H +HETATM 39 H7 UNL 1 9.273 -3.254 1.479 1.00 0.00 H +HETATM 40 H8 UNL 1 5.289 0.810 2.431 1.00 0.00 H +HETATM 41 H9 UNL 1 3.315 1.835 1.314 1.00 0.00 H +HETATM 42 H10 UNL 1 4.786 0.808 -2.467 1.00 0.00 H +HETATM 43 H11 UNL 1 6.803 -0.251 -1.466 1.00 0.00 H +HETATM 44 H12 UNL 1 2.468 2.837 -0.554 1.00 0.00 H +HETATM 45 H13 UNL 1 3.307 2.646 -2.094 1.00 0.00 H +HETATM 46 H14 UNL 1 1.276 1.682 -2.629 1.00 0.00 H +HETATM 47 H15 UNL 1 2.173 0.238 -2.174 1.00 0.00 H +HETATM 48 H16 UNL 1 1.119 0.260 0.065 1.00 0.00 H +HETATM 49 H17 UNL 1 0.288 1.773 -0.292 1.00 0.00 H +HETATM 50 H18 UNL 1 -0.148 -0.828 -1.860 1.00 0.00 H +HETATM 51 H19 UNL 1 -1.114 -0.345 -0.468 1.00 0.00 H +HETATM 52 H20 UNL 1 -1.875 1.706 -1.654 1.00 0.00 H +HETATM 53 H21 UNL 1 -0.860 1.293 -3.030 1.00 0.00 H +HETATM 54 H22 UNL 1 -2.899 0.514 -3.806 1.00 0.00 H +HETATM 55 H23 UNL 1 -2.250 -0.976 -3.119 1.00 0.00 H +HETATM 56 H24 UNL 1 -3.365 -1.998 -1.408 1.00 0.00 H +HETATM 57 H25 UNL 1 -5.493 -2.270 -0.163 1.00 0.00 H +HETATM 58 H26 UNL 1 -6.553 1.748 -1.321 1.00 0.00 H +HETATM 59 H27 UNL 1 -4.400 1.887 -2.552 1.00 0.00 H +HETATM 60 H28 UNL 1 -8.732 0.378 -1.568 1.00 0.00 H +HETATM 61 H29 UNL 1 -10.896 0.096 -0.377 1.00 0.00 H +HETATM 62 H30 UNL 1 -8.985 -1.533 2.962 1.00 0.00 H +HETATM 63 H31 UNL 1 -6.753 -1.284 1.897 1.00 0.00 H +HETATM 64 H32 UNL 1 -11.920 -1.577 1.376 1.00 0.00 H +HETATM 65 H33 UNL 1 -11.201 -1.280 2.990 1.00 0.00 H +HETATM 66 H34 UNL 1 -11.806 0.101 2.024 1.00 0.00 H +CONECT 1 2 33 34 35 +CONECT 2 3 3 7 +CONECT 3 4 36 +CONECT 4 5 5 37 +CONECT 5 6 8 +CONECT 6 7 7 38 +CONECT 7 39 +CONECT 8 9 9 13 +CONECT 9 10 40 +CONECT 10 11 11 41 +CONECT 11 12 14 +CONECT 12 13 13 42 +CONECT 13 43 +CONECT 14 15 44 45 +CONECT 15 16 46 47 +CONECT 16 17 48 49 +CONECT 17 18 50 51 +CONECT 18 19 52 53 +CONECT 19 20 54 55 +CONECT 20 21 21 25 +CONECT 21 22 56 +CONECT 22 23 23 57 +CONECT 23 24 26 +CONECT 24 25 25 58 +CONECT 25 59 +CONECT 26 27 27 31 +CONECT 27 28 60 +CONECT 28 29 29 61 +CONECT 29 30 32 +CONECT 30 31 31 62 +CONECT 31 63 +CONECT 32 64 65 66 +END diff --git a/structures_3d/PAPOWGUGSPRWHF-UHFFFAOYSA-N.sdf b/structures_3d/PAPOWGUGSPRWHF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7c333803a56baba18744fb8faa0872f2c4976efc --- /dev/null +++ b/structures_3d/PAPOWGUGSPRWHF-UHFFFAOYSA-N.sdf @@ -0,0 +1,141 @@ + + RDKit 3D + + 66 69 0 0 0 0 0 0 0 0999 V2000 + 11.0083 -1.9585 2.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7767 -1.4110 2.3297 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4535 -0.1151 2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2898 0.4207 1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4389 -0.3741 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8052 -1.7136 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9746 -2.2147 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2207 0.1854 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2109 0.7761 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0937 1.3490 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9653 1.3454 -0.6157 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9181 0.7687 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0438 0.1786 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8520 2.0960 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7478 1.1693 -1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6628 0.8456 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5286 0.0419 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4588 0.8649 -2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5755 0.0400 -2.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7915 -0.0411 -2.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0827 -1.1844 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2858 -1.3195 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2243 -0.2802 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8774 0.8930 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6660 0.9920 -1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5322 -0.4259 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7292 -0.0376 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9566 -0.1941 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0141 -0.7240 1.3294 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8862 -1.1107 1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6392 -0.9694 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3318 -0.8830 1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7667 -1.1723 2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3715 -2.7903 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7507 -2.2944 3.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1291 0.4844 3.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0704 1.4739 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1830 -2.3923 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2734 -3.2538 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2885 0.8096 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3149 1.8345 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7864 0.8077 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8025 -0.2510 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4680 2.8374 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3072 2.6461 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2759 1.6821 -2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1734 0.2378 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1194 0.2597 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2880 1.7727 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1480 -0.8281 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1144 -0.3446 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8751 1.7061 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8601 1.2933 -3.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8994 0.5144 -3.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2504 -0.9761 -3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3646 -1.9981 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4934 -2.2702 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5530 1.7482 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3999 1.8871 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7322 0.3784 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8957 0.0955 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9852 -1.5329 2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7528 -1.2840 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9195 -1.5767 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2013 -1.2804 2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8058 0.1011 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 11 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 23 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 29 32 1 0 + 7 2 1 0 + 13 8 1 0 + 25 20 1 0 + 31 26 1 0 + 1 33 1 0 + 1 34 1 0 + 1 35 1 0 + 3 36 1 0 + 4 37 1 0 + 6 38 1 0 + 7 39 1 0 + 9 40 1 0 + 10 41 1 0 + 12 42 1 0 + 13 43 1 0 + 14 44 1 0 + 14 45 1 0 + 15 46 1 0 + 15 47 1 0 + 16 48 1 0 + 16 49 1 0 + 17 50 1 0 + 17 51 1 0 + 18 52 1 0 + 18 53 1 0 + 19 54 1 0 + 19 55 1 0 + 21 56 1 0 + 22 57 1 0 + 24 58 1 0 + 25 59 1 0 + 27 60 1 0 + 28 61 1 0 + 30 62 1 0 + 31 63 1 0 + 32 64 1 0 + 32 65 1 0 + 32 66 1 0 +M CHG 4 2 1 11 1 20 1 29 1 +M END diff --git a/structures_3d/PAPOWGUGSPRWHF-UHFFFAOYSA-N.xyz b/structures_3d/PAPOWGUGSPRWHF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..228143b99ad152b14a830bf93244008f1b4f7315 --- /dev/null +++ b/structures_3d/PAPOWGUGSPRWHF-UHFFFAOYSA-N.xyz @@ -0,0 +1,68 @@ +66 + +C 11.008319 -1.958537 2.938490 +N 9.776686 -1.410952 2.329678 +C 9.453487 -0.115052 2.530938 +C 8.289754 0.420680 1.973328 +C 7.438909 -0.374069 1.195553 +C 7.805240 -1.713560 1.018669 +C 8.974559 -2.214657 1.598843 +C 6.220688 0.185384 0.576444 +C 5.210881 0.776098 1.344002 +C 4.093729 1.349038 0.731910 +N 3.965267 1.345434 -0.615671 +C 4.918056 0.768654 -1.387543 +C 6.043836 0.178618 -0.811159 +C 2.852019 2.095958 -1.261970 +C 1.747811 1.169318 -1.783768 +C 0.662757 0.845584 -0.742801 +C -0.528637 0.041868 -1.310936 +C -1.458819 0.864913 -2.218541 +C -2.575537 0.039968 -2.871588 +N -3.791496 -0.041095 -2.013628 +C -4.082713 -1.184354 -1.352660 +C -5.285790 -1.319486 -0.652800 +C -6.224298 -0.280212 -0.624937 +C -5.877437 0.893037 -1.305571 +C -4.666042 0.992020 -1.994860 +C -7.532231 -0.425854 0.058818 +C -8.729180 -0.037637 -0.560548 +C -9.956566 -0.194105 0.088148 +N -10.014136 -0.724004 1.329430 +C -8.886223 -1.110715 1.964057 +C -7.639153 -0.969355 1.346348 +C -11.331804 -0.883026 1.981488 +H 11.766731 -1.172337 2.969071 +H 11.371469 -2.790260 2.329765 +H 10.750682 -2.294366 3.945614 +H 10.129117 0.484413 3.137713 +H 8.070353 1.473905 2.145347 +H 7.183009 -2.392286 0.437717 +H 9.273397 -3.253783 1.479286 +H 5.288545 0.809564 2.431132 +H 3.314933 1.834520 1.313557 +H 4.786356 0.807744 -2.466784 +H 6.802517 -0.251004 -1.465869 +H 2.468005 2.837445 -0.554359 +H 3.307192 2.646137 -2.093950 +H 1.275865 1.682068 -2.628741 +H 2.173428 0.237805 -2.173761 +H 1.119428 0.259650 0.064571 +H 0.288021 1.772656 -0.292053 +H -0.147996 -0.828121 -1.859817 +H -1.114374 -0.344552 -0.468270 +H -1.875091 1.706116 -1.653671 +H -0.860117 1.293297 -3.029662 +H -2.899434 0.514445 -3.805659 +H -2.250372 -0.976111 -3.118721 +H -3.364633 -1.998133 -1.407974 +H -5.493430 -2.270212 -0.162865 +H -6.553037 1.748165 -1.320786 +H -4.399930 1.887141 -2.552081 +H -8.732230 0.378351 -1.567752 +H -10.895654 0.095520 -0.377019 +H -8.985192 -1.532891 2.961811 +H -6.752831 -1.284007 1.897465 +H -11.919502 -1.576655 1.375524 +H -11.201331 -1.280442 2.989723 +H -11.805833 0.101072 2.024337 diff --git a/structures_3d/PAYRUJLWNCNPSJ-UHFFFAOYSA-N.pdb b/structures_3d/PAYRUJLWNCNPSJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..702733fcdc9e1fd6862ee566e4737092e85ca00c --- /dev/null +++ b/structures_3d/PAYRUJLWNCNPSJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,22 @@ +HETATM 1 C1 UNL 1 -1.819 0.226 0.434 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.262 -1.050 0.397 1.00 0.00 C +HETATM 3 C3 UNL 1 0.083 -1.216 0.059 1.00 0.00 C +HETATM 4 C4 UNL 1 0.895 -0.110 -0.204 1.00 0.00 C +HETATM 5 C5 UNL 1 0.310 1.159 -0.224 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.035 1.331 0.113 1.00 0.00 C +HETATM 7 N1 UNL 1 2.208 -0.289 -0.656 1.00 0.00 N +HETATM 8 H1 UNL 1 -2.867 0.356 0.690 1.00 0.00 H +HETATM 9 H2 UNL 1 -1.877 -1.919 0.618 1.00 0.00 H +HETATM 10 H3 UNL 1 0.493 -2.221 0.004 1.00 0.00 H +HETATM 11 H4 UNL 1 0.900 2.028 -0.503 1.00 0.00 H +HETATM 12 H5 UNL 1 -1.471 2.326 0.111 1.00 0.00 H +HETATM 13 H6 UNL 1 2.800 0.523 -0.519 1.00 0.00 H +HETATM 14 H7 UNL 1 2.641 -1.143 -0.320 1.00 0.00 H +CONECT 1 2 2 6 8 +CONECT 2 3 9 +CONECT 3 4 4 10 +CONECT 4 5 7 +CONECT 5 6 6 11 +CONECT 6 12 +CONECT 7 13 14 +END diff --git a/structures_3d/PAYRUJLWNCNPSJ-UHFFFAOYSA-N.sdf b/structures_3d/PAYRUJLWNCNPSJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..36cda773ebf00b8a969d8735b0d1c78b2490fe21 --- /dev/null +++ b/structures_3d/PAYRUJLWNCNPSJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + -1.8193 0.2256 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2624 -1.0505 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0833 -1.2164 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8950 -0.1099 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3104 1.1591 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0348 1.3310 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2082 -0.2893 -0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8670 0.3564 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8767 -1.9192 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4934 -2.2210 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8995 2.0282 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4710 2.3261 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8004 0.5234 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6411 -1.1435 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 6 1 1 0 + 1 8 1 0 + 2 9 1 0 + 3 10 1 0 + 5 11 1 0 + 6 12 1 0 + 7 13 1 0 + 7 14 1 0 +M END diff --git a/structures_3d/PAYRUJLWNCNPSJ-UHFFFAOYSA-N.xyz b/structures_3d/PAYRUJLWNCNPSJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7af97dec8acfe17ef2841cdb3a59dab5b9bf2542 --- /dev/null +++ b/structures_3d/PAYRUJLWNCNPSJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C -1.819336 0.225626 0.433543 +C -1.262362 -1.050471 0.397432 +C 0.083316 -1.216413 0.059176 +C 0.894963 -0.109917 -0.204286 +C 0.310351 1.159075 -0.224347 +C -1.034759 1.330962 0.113200 +N 2.208167 -0.289338 -0.655992 +H -2.867032 0.356403 0.690298 +H -1.876740 -1.919164 0.617776 +H 0.493423 -2.221005 0.003729 +H 0.899540 2.028233 -0.503432 +H -1.471001 2.326113 0.111087 +H 2.800388 0.523369 -0.518563 +H 2.641080 -1.143473 -0.319621 diff --git a/structures_3d/PBGKTOXHQIOBKM-FHFVDXKLSA-N.pdb b/structures_3d/PBGKTOXHQIOBKM-FHFVDXKLSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1a5aee20e513037a58d56f37f4e8caae35de1f54 --- /dev/null +++ b/structures_3d/PBGKTOXHQIOBKM-FHFVDXKLSA-N.pdb @@ -0,0 +1,1131 @@ +HETATM 1 C1 UNL 1 -15.173 -9.483 2.106 1.00 0.00 C +HETATM 2 C2 UNL 1 -15.090 -8.628 0.849 1.00 0.00 C +HETATM 3 C3 UNL 1 -15.609 -9.338 -0.408 1.00 0.00 C +HETATM 4 C4 UNL 1 -17.124 -9.515 -0.425 1.00 0.00 C +HETATM 5 C5 UNL 1 -15.119 -8.636 -1.697 1.00 0.00 C +HETATM 6 C6 UNL 1 -13.570 -8.825 -1.731 1.00 0.00 C +HETATM 7 O1 UNL 1 -13.099 -9.958 -1.836 1.00 0.00 O +HETATM 8 N1 UNL 1 -12.783 -7.723 -1.411 1.00 0.00 N +HETATM 9 C7 UNL 1 -11.404 -7.936 -0.949 1.00 0.00 C +HETATM 10 C8 UNL 1 -10.739 -6.723 -0.307 1.00 0.00 C +HETATM 11 S1 UNL 1 -11.239 -6.518 1.462 1.00 0.00 S +HETATM 12 S2 UNL 1 -11.723 -4.520 1.639 1.00 0.00 S +HETATM 13 C9 UNL 1 -13.510 -4.551 1.338 1.00 0.00 C +HETATM 14 C10 UNL 1 -14.418 -4.532 2.561 1.00 0.00 C +HETATM 15 C11 UNL 1 -14.853 -3.116 3.033 1.00 0.00 C +HETATM 16 O2 UNL 1 -15.169 -2.859 4.191 1.00 0.00 O +HETATM 17 N2 UNL 1 -15.197 -2.256 1.982 1.00 0.00 N +HETATM 18 C12 UNL 1 -16.337 -1.355 2.179 1.00 0.00 C +HETATM 19 C13 UNL 1 -16.013 0.120 2.493 1.00 0.00 C +HETATM 20 S3 UNL 1 -14.320 0.572 3.002 1.00 0.00 S +HETATM 21 S4 UNL 1 -13.304 0.658 1.208 1.00 0.00 S +HETATM 22 C14 UNL 1 -13.814 2.287 0.497 1.00 0.00 C +HETATM 23 C15 UNL 1 -13.619 3.504 1.396 1.00 0.00 C +HETATM 24 C16 UNL 1 -12.370 4.313 1.035 1.00 0.00 C +HETATM 25 O3 UNL 1 -11.340 4.239 1.705 1.00 0.00 O +HETATM 26 N3 UNL 1 -12.427 5.089 -0.107 1.00 0.00 N +HETATM 27 C17 UNL 1 -11.545 6.234 -0.187 1.00 0.00 C +HETATM 28 C18 UNL 1 -12.026 7.324 0.791 1.00 0.00 C +HETATM 29 O4 UNL 1 -13.080 7.238 1.426 1.00 0.00 O +HETATM 30 N4 UNL 1 -11.175 8.403 0.897 1.00 0.00 N +HETATM 31 C19 UNL 1 -11.396 9.416 1.941 1.00 0.00 C +HETATM 32 C20 UNL 1 -10.088 10.193 2.161 1.00 0.00 C +HETATM 33 O5 UNL 1 -10.096 11.408 2.397 1.00 0.00 O +HETATM 34 N5 UNL 1 -8.933 9.451 2.192 1.00 0.00 N +HETATM 35 C21 UNL 1 -7.757 9.967 2.924 1.00 0.00 C +HETATM 36 C22 UNL 1 -7.095 11.270 2.362 1.00 0.00 C +HETATM 37 O6 UNL 1 -6.205 11.876 2.960 1.00 0.00 O +HETATM 38 N6 UNL 1 -7.477 11.602 1.084 1.00 0.00 N +HETATM 39 C23 UNL 1 -7.185 12.889 0.445 1.00 0.00 C +HETATM 40 C24 UNL 1 -5.775 13.067 -0.167 1.00 0.00 C +HETATM 41 O7 UNL 1 -5.614 13.806 -1.141 1.00 0.00 O +HETATM 42 N7 UNL 1 -4.709 12.503 0.501 1.00 0.00 N +HETATM 43 C25 UNL 1 -3.336 12.916 0.165 1.00 0.00 C +HETATM 44 C26 UNL 1 -2.427 12.668 1.406 1.00 0.00 C +HETATM 45 O8 UNL 1 -2.880 12.331 2.496 1.00 0.00 O +HETATM 46 N8 UNL 1 -1.083 12.944 1.244 1.00 0.00 N +HETATM 47 C27 UNL 1 -0.154 12.717 2.347 1.00 0.00 C +HETATM 48 C28 UNL 1 0.131 11.184 2.400 1.00 0.00 C +HETATM 49 O9 UNL 1 -0.328 10.400 1.571 1.00 0.00 O +HETATM 50 N9 UNL 1 0.976 10.754 3.417 1.00 0.00 N +HETATM 51 C29 UNL 1 0.999 9.304 3.690 1.00 0.00 C +HETATM 52 C30 UNL 1 1.671 8.475 2.575 1.00 0.00 C +HETATM 53 O10 UNL 1 1.348 7.323 2.318 1.00 0.00 O +HETATM 54 N10 UNL 1 2.776 9.082 2.005 1.00 0.00 N +HETATM 55 C31 UNL 1 3.379 8.560 0.761 1.00 0.00 C +HETATM 56 C32 UNL 1 4.904 8.755 0.751 1.00 0.00 C +HETATM 57 O11 UNL 1 5.546 8.949 -0.281 1.00 0.00 O +HETATM 58 N11 UNL 1 5.534 8.611 1.964 1.00 0.00 N +HETATM 59 C33 UNL 1 6.948 9.024 2.147 1.00 0.00 C +HETATM 60 C34 UNL 1 8.023 8.018 1.641 1.00 0.00 C +HETATM 61 O12 UNL 1 9.099 7.840 2.222 1.00 0.00 O +HETATM 62 N12 UNL 1 7.780 7.508 0.377 1.00 0.00 N +HETATM 63 C35 UNL 1 8.842 6.897 -0.437 1.00 0.00 C +HETATM 64 C36 UNL 1 9.067 5.389 -0.045 1.00 0.00 C +HETATM 65 O13 UNL 1 8.823 4.959 1.074 1.00 0.00 O +HETATM 66 N13 UNL 1 9.677 4.592 -1.012 1.00 0.00 N +HETATM 67 C37 UNL 1 10.398 3.345 -0.712 1.00 0.00 C +HETATM 68 C38 UNL 1 9.551 2.071 -0.414 1.00 0.00 C +HETATM 69 O14 UNL 1 8.664 1.997 0.441 1.00 0.00 O +HETATM 70 N14 UNL 1 9.929 0.963 -1.177 1.00 0.00 N +HETATM 71 C39 UNL 1 9.898 -0.434 -0.627 1.00 0.00 C +HETATM 72 C40 UNL 1 8.941 -1.353 -1.404 1.00 0.00 C +HETATM 73 S5 UNL 1 9.520 -3.097 -1.827 1.00 0.00 S +HETATM 74 S6 UNL 1 8.843 -4.245 -0.247 1.00 0.00 S +HETATM 75 C41 UNL 1 10.327 -5.007 0.610 1.00 0.00 C +HETATM 76 C42 UNL 1 11.001 -6.229 -0.069 1.00 0.00 C +HETATM 77 N15 UNL 1 10.216 -7.426 -0.451 1.00 0.00 N +HETATM 78 C43 UNL 1 8.974 -7.801 0.012 1.00 0.00 C +HETATM 79 O15 UNL 1 8.289 -7.114 0.787 1.00 0.00 O +HETATM 80 C44 UNL 1 8.468 -9.163 -0.560 1.00 0.00 C +HETATM 81 N16 UNL 1 7.156 -9.550 -0.026 1.00 0.00 N +HETATM 82 C45 UNL 1 7.020 -9.866 1.311 1.00 0.00 C +HETATM 83 O16 UNL 1 7.898 -9.644 2.137 1.00 0.00 O +HETATM 84 C46 UNL 1 5.621 -10.357 1.740 1.00 0.00 C +HETATM 85 N17 UNL 1 4.985 -11.209 0.740 1.00 0.00 N +HETATM 86 C47 UNL 1 5.311 -12.549 0.676 1.00 0.00 C +HETATM 87 O17 UNL 1 6.188 -13.046 1.398 1.00 0.00 O +HETATM 88 C48 UNL 1 4.590 -13.402 -0.385 1.00 0.00 C +HETATM 89 N18 UNL 1 3.289 -12.887 -0.829 1.00 0.00 N +HETATM 90 C49 UNL 1 3.199 -12.034 -1.903 1.00 0.00 C +HETATM 91 O18 UNL 1 4.179 -11.415 -2.309 1.00 0.00 O +HETATM 92 C50 UNL 1 1.869 -12.102 -2.679 1.00 0.00 C +HETATM 93 N19 UNL 1 0.767 -12.588 -1.837 1.00 0.00 N +HETATM 94 C51 UNL 1 -0.457 -11.952 -1.944 1.00 0.00 C +HETATM 95 O19 UNL 1 -0.570 -10.916 -2.601 1.00 0.00 O +HETATM 96 C52 UNL 1 -1.659 -12.682 -1.264 1.00 0.00 C +HETATM 97 N20 UNL 1 -2.915 -12.103 -1.706 1.00 0.00 N +HETATM 98 C53 UNL 1 -3.244 -10.783 -1.466 1.00 0.00 C +HETATM 99 O20 UNL 1 -2.538 -10.026 -0.801 1.00 0.00 O +HETATM 100 C54 UNL 1 -4.464 -10.269 -2.257 1.00 0.00 C +HETATM 101 N21 UNL 1 -5.546 -11.255 -2.320 1.00 0.00 N +HETATM 102 C55 UNL 1 -6.218 -11.667 -1.196 1.00 0.00 C +HETATM 103 O21 UNL 1 -5.848 -11.411 -0.050 1.00 0.00 O +HETATM 104 C56 UNL 1 -7.504 -12.454 -1.476 1.00 0.00 C +HETATM 105 N22 UNL 1 -8.550 -11.513 -1.884 1.00 0.00 N +HETATM 106 C57 UNL 1 -8.709 -11.028 -3.163 1.00 0.00 C +HETATM 107 O22 UNL 1 -7.898 -11.264 -4.072 1.00 0.00 O +HETATM 108 C58 UNL 1 -10.080 -10.465 -3.487 1.00 0.00 C +HETATM 109 N23 UNL 1 -10.612 -9.781 -2.319 1.00 0.00 N +HETATM 110 C59 UNL 1 -10.536 -8.419 -2.135 1.00 0.00 C +HETATM 111 O23 UNL 1 -9.896 -7.666 -2.872 1.00 0.00 O +HETATM 112 C60 UNL 1 -10.970 -11.640 -3.911 1.00 0.00 C +HETATM 113 O24 UNL 1 -11.522 -12.337 -2.783 1.00 0.00 O +HETATM 114 C61 UNL 1 -7.327 -13.610 -2.497 1.00 0.00 C +HETATM 115 C62 UNL 1 -6.380 -14.712 -2.006 1.00 0.00 C +HETATM 116 C63 UNL 1 -7.087 -15.619 -1.009 1.00 0.00 C +HETATM 117 C64 UNL 1 -5.869 -15.527 -3.193 1.00 0.00 C +HETATM 118 C65 UNL 1 -4.034 -9.790 -3.679 1.00 0.00 C +HETATM 119 C66 UNL 1 -4.062 -10.864 -4.742 1.00 0.00 C +HETATM 120 C67 UNL 1 -5.214 -11.020 -5.532 1.00 0.00 C +HETATM 121 C68 UNL 1 -5.358 -12.133 -6.365 1.00 0.00 C +HETATM 122 C69 UNL 1 -4.342 -13.067 -6.446 1.00 0.00 C +HETATM 123 C70 UNL 1 -3.154 -12.882 -5.730 1.00 0.00 C +HETATM 124 C71 UNL 1 -3.024 -11.779 -4.888 1.00 0.00 C +HETATM 125 O25 UNL 1 -4.518 -14.147 -7.271 1.00 0.00 O +HETATM 126 C72 UNL 1 -1.493 -12.806 0.255 1.00 0.00 C +HETATM 127 C73 UNL 1 -2.680 -13.392 1.024 1.00 0.00 C +HETATM 128 C74 UNL 1 -3.142 -14.743 0.516 1.00 0.00 C +HETATM 129 O26 UNL 1 -3.139 -15.098 -0.646 1.00 0.00 O +HETATM 130 N24 UNL 1 -3.737 -15.523 1.473 1.00 0.00 N +HETATM 131 C75 UNL 1 2.120 -12.997 -3.909 1.00 0.00 C +HETATM 132 C76 UNL 1 0.930 -13.232 -4.849 1.00 0.00 C +HETATM 133 C77 UNL 1 1.448 -13.704 -6.204 1.00 0.00 C +HETATM 134 C78 UNL 1 -0.015 -14.313 -4.315 1.00 0.00 C +HETATM 135 C79 UNL 1 4.434 -14.868 0.055 1.00 0.00 C +HETATM 136 C80 UNL 1 3.899 -15.034 1.475 1.00 0.00 C +HETATM 137 C81 UNL 1 2.942 -16.179 1.587 1.00 0.00 C +HETATM 138 O27 UNL 1 1.871 -16.181 2.179 1.00 0.00 O +HETATM 139 O28 UNL 1 3.376 -17.285 0.938 1.00 0.00 O +HETATM 140 C82 UNL 1 4.691 -9.236 2.204 1.00 0.00 C +HETATM 141 C83 UNL 1 4.930 -7.898 1.541 1.00 0.00 C +HETATM 142 O29 UNL 1 4.301 -7.483 0.573 1.00 0.00 O +HETATM 143 N25 UNL 1 5.899 -7.131 2.139 1.00 0.00 N +HETATM 144 C84 UNL 1 8.440 -9.085 -2.098 1.00 0.00 C +HETATM 145 C85 UNL 1 8.370 -10.415 -2.793 1.00 0.00 C +HETATM 146 C86 UNL 1 9.518 -11.229 -2.929 1.00 0.00 C +HETATM 147 C87 UNL 1 9.457 -12.424 -3.655 1.00 0.00 C +HETATM 148 C88 UNL 1 8.249 -12.819 -4.228 1.00 0.00 C +HETATM 149 C89 UNL 1 7.101 -12.049 -4.075 1.00 0.00 C +HETATM 150 C90 UNL 1 7.166 -10.842 -3.364 1.00 0.00 C +HETATM 151 O30 UNL 1 8.137 -13.950 -4.997 1.00 0.00 O +HETATM 152 C91 UNL 1 12.271 -6.814 0.665 1.00 0.00 C +HETATM 153 O31 UNL 1 13.261 -7.152 -0.014 1.00 0.00 O +HETATM 154 N26 UNL 1 12.164 -7.087 2.000 1.00 0.00 N +HETATM 155 C92 UNL 1 13.295 -7.416 2.867 1.00 0.00 C +HETATM 156 C93 UNL 1 13.754 -6.290 3.843 1.00 0.00 C +HETATM 157 C94 UNL 1 12.738 -5.163 3.930 1.00 0.00 C +HETATM 158 O32 UNL 1 12.297 -4.653 2.903 1.00 0.00 O +HETATM 159 N27 UNL 1 12.039 -5.034 5.097 1.00 0.00 N +HETATM 160 C95 UNL 1 13.066 -8.769 3.595 1.00 0.00 C +HETATM 161 O33 UNL 1 13.677 -9.202 4.565 1.00 0.00 O +HETATM 162 O34 UNL 1 12.137 -9.552 2.971 1.00 0.00 O +HETATM 163 C96 UNL 1 11.350 -0.914 -0.739 1.00 0.00 C +HETATM 164 O35 UNL 1 11.933 -1.440 0.197 1.00 0.00 O +HETATM 165 N28 UNL 1 11.920 -0.731 -2.007 1.00 0.00 N +HETATM 166 C97 UNL 1 13.299 -1.160 -2.195 1.00 0.00 C +HETATM 167 C98 UNL 1 14.215 -0.260 -1.354 1.00 0.00 C +HETATM 168 O36 UNL 1 14.441 0.922 -1.619 1.00 0.00 O +HETATM 169 N29 UNL 1 14.648 -0.811 -0.172 1.00 0.00 N +HETATM 170 C99 UNL 1 15.421 0.011 0.726 1.00 0.00 C +HETATM 171 CA0 UNL 1 15.397 -0.471 2.168 1.00 0.00 C +HETATM 172 CA1 UNL 1 15.977 -1.873 2.383 1.00 0.00 C +HETATM 173 CA2 UNL 1 16.040 -2.177 3.854 1.00 0.00 C +HETATM 174 O37 UNL 1 15.340 -1.699 4.734 1.00 0.00 O +HETATM 175 O38 UNL 1 17.015 -3.058 4.153 1.00 0.00 O +HETATM 176 CA3 UNL 1 16.831 0.104 0.125 1.00 0.00 C +HETATM 177 O39 UNL 1 17.426 -0.871 -0.363 1.00 0.00 O +HETATM 178 N30 UNL 1 17.411 1.360 0.156 1.00 0.00 N +HETATM 179 CA4 UNL 1 18.590 1.576 -0.680 1.00 0.00 C +HETATM 180 CA5 UNL 1 18.199 1.791 -2.155 1.00 0.00 C +HETATM 181 CA6 UNL 1 19.382 1.643 -3.125 1.00 0.00 C +HETATM 182 CA7 UNL 1 19.739 0.180 -3.345 1.00 0.00 C +HETATM 183 N31 UNL 1 20.496 -0.054 -4.549 1.00 0.00 N +HETATM 184 CA8 UNL 1 20.875 -1.310 -4.954 1.00 0.00 C +HETATM 185 N32 UNL 1 20.351 -2.430 -4.582 1.00 0.00 N +HETATM 186 N33 UNL 1 21.926 -1.293 -5.784 1.00 0.00 N +HETATM 187 CA9 UNL 1 19.355 2.773 -0.147 1.00 0.00 C +HETATM 188 O40 UNL 1 19.867 3.617 -0.901 1.00 0.00 O +HETATM 189 N34 UNL 1 19.604 2.766 1.215 1.00 0.00 N +HETATM 190 CB0 UNL 1 20.244 3.963 1.774 1.00 0.00 C +HETATM 191 CB1 UNL 1 21.679 4.082 1.236 1.00 0.00 C +HETATM 192 O41 UNL 1 22.108 5.117 0.744 1.00 0.00 O +HETATM 193 N35 UNL 1 22.409 2.909 1.301 1.00 0.00 N +HETATM 194 CB2 UNL 1 23.551 2.725 0.422 1.00 0.00 C +HETATM 195 CB3 UNL 1 23.106 2.512 -1.061 1.00 0.00 C +HETATM 196 CB4 UNL 1 22.981 1.058 -1.477 1.00 0.00 C +HETATM 197 CB5 UNL 1 23.755 0.584 -2.546 1.00 0.00 C +HETATM 198 CB6 UNL 1 23.869 -0.783 -2.777 1.00 0.00 C +HETATM 199 CB7 UNL 1 23.169 -1.693 -1.982 1.00 0.00 C +HETATM 200 CB8 UNL 1 22.346 -1.237 -0.954 1.00 0.00 C +HETATM 201 CB9 UNL 1 22.240 0.135 -0.713 1.00 0.00 C +HETATM 202 CC0 UNL 1 24.447 1.564 0.921 1.00 0.00 C +HETATM 203 O42 UNL 1 24.179 0.865 1.904 1.00 0.00 O +HETATM 204 N36 UNL 1 25.525 1.350 0.091 1.00 0.00 N +HETATM 205 CC1 UNL 1 26.231 0.054 -0.024 1.00 0.00 C +HETATM 206 CC2 UNL 1 27.276 -0.034 1.085 1.00 0.00 C +HETATM 207 CC3 UNL 1 28.208 -1.257 1.039 1.00 0.00 C +HETATM 208 CC4 UNL 1 27.977 -2.348 1.862 1.00 0.00 C +HETATM 209 CC5 UNL 1 28.728 -3.485 1.801 1.00 0.00 C +HETATM 210 CC6 UNL 1 29.717 -3.558 0.772 1.00 0.00 C +HETATM 211 CC7 UNL 1 30.061 -2.432 0.004 1.00 0.00 C +HETATM 212 CC8 UNL 1 29.299 -1.291 0.124 1.00 0.00 C +HETATM 213 CC9 UNL 1 26.853 0.075 -1.453 1.00 0.00 C +HETATM 214 O43 UNL 1 27.195 -0.927 -2.076 1.00 0.00 O +HETATM 215 N37 UNL 1 27.088 1.362 -1.929 1.00 0.00 N +HETATM 216 CD0 UNL 1 28.192 1.541 -2.890 1.00 0.00 C +HETATM 217 CD1 UNL 1 27.965 2.821 -3.684 1.00 0.00 C +HETATM 218 CD2 UNL 1 28.914 3.082 -4.824 1.00 0.00 C +HETATM 219 CD3 UNL 1 29.515 4.338 -4.935 1.00 0.00 C +HETATM 220 CD4 UNL 1 30.362 4.643 -5.998 1.00 0.00 C +HETATM 221 CD5 UNL 1 30.606 3.672 -6.969 1.00 0.00 C +HETATM 222 CD6 UNL 1 30.000 2.421 -6.888 1.00 0.00 C +HETATM 223 CD7 UNL 1 29.158 2.123 -5.830 1.00 0.00 C +HETATM 224 O44 UNL 1 31.417 3.938 -8.032 1.00 0.00 O +HETATM 225 CD8 UNL 1 29.420 1.639 -1.949 1.00 0.00 C +HETATM 226 O45 UNL 1 29.278 1.914 -0.756 1.00 0.00 O +HETATM 227 N38 UNL 1 30.664 1.371 -2.457 1.00 0.00 N +HETATM 228 CD9 UNL 1 31.838 1.428 -1.543 1.00 0.00 C +HETATM 229 CE0 UNL 1 33.112 1.191 -2.386 1.00 0.00 C +HETATM 230 CE1 UNL 1 33.261 -0.299 -2.706 1.00 0.00 C +HETATM 231 O46 UNL 1 33.027 1.891 -3.640 1.00 0.00 O +HETATM 232 CE2 UNL 1 31.900 2.860 -0.936 1.00 0.00 C +HETATM 233 O47 UNL 1 31.708 3.824 -1.681 1.00 0.00 O +HETATM 234 N39 UNL 1 32.136 3.083 0.425 1.00 0.00 N +HETATM 235 CE3 UNL 1 31.067 3.882 1.030 1.00 0.00 C +HETATM 236 CE4 UNL 1 30.359 2.899 2.008 1.00 0.00 C +HETATM 237 CE5 UNL 1 31.245 1.640 2.036 1.00 0.00 C +HETATM 238 CE6 UNL 1 32.537 2.169 1.482 1.00 0.00 C +HETATM 239 CE7 UNL 1 33.746 1.254 1.324 1.00 0.00 C +HETATM 240 O48 UNL 1 33.977 0.596 0.309 1.00 0.00 O +HETATM 241 N40 UNL 1 34.669 1.327 2.352 1.00 0.00 N +HETATM 242 CE8 UNL 1 36.018 0.705 2.230 1.00 0.00 C +HETATM 243 CE9 UNL 1 36.534 0.523 3.673 1.00 0.00 C +HETATM 244 CF0 UNL 1 37.907 -0.123 3.885 1.00 0.00 C +HETATM 245 CF1 UNL 1 38.354 0.008 5.356 1.00 0.00 C +HETATM 246 CF2 UNL 1 37.576 -0.904 6.296 1.00 0.00 C +HETATM 247 N41 UNL 1 37.942 -0.639 7.681 1.00 0.00 N +HETATM 248 CF3 UNL 1 36.947 1.628 1.393 1.00 0.00 C +HETATM 249 O49 UNL 1 38.168 1.580 1.469 1.00 0.00 O +HETATM 250 N42 UNL 1 36.313 2.476 0.509 1.00 0.00 N +HETATM 251 CF4 UNL 1 37.026 3.408 -0.376 1.00 0.00 C +HETATM 252 CF5 UNL 1 38.196 4.209 0.248 1.00 0.00 C +HETATM 253 CF6 UNL 1 37.851 4.795 1.617 1.00 0.00 C +HETATM 254 O50 UNL 1 39.413 3.467 0.369 1.00 0.00 O +HETATM 255 CF7 UNL 1 37.440 2.670 -1.660 1.00 0.00 C +HETATM 256 O51 UNL 1 37.218 1.493 -1.917 1.00 0.00 O +HETATM 257 O52 UNL 1 37.939 3.500 -2.607 1.00 0.00 O +HETATM 258 CF8 UNL 1 11.539 3.566 0.327 1.00 0.00 C +HETATM 259 CF9 UNL 1 12.191 2.256 0.781 1.00 0.00 C +HETATM 260 CG0 UNL 1 12.651 4.444 -0.276 1.00 0.00 C +HETATM 261 CG1 UNL 1 8.545 7.169 -1.936 1.00 0.00 C +HETATM 262 CG2 UNL 1 9.670 7.853 -2.759 1.00 0.00 C +HETATM 263 CG3 UNL 1 9.986 9.263 -2.251 1.00 0.00 C +HETATM 264 CG4 UNL 1 10.974 7.065 -2.870 1.00 0.00 C +HETATM 265 CG5 UNL 1 7.168 9.423 3.618 1.00 0.00 C +HETATM 266 CG6 UNL 1 8.205 10.505 3.813 1.00 0.00 C +HETATM 267 CG7 UNL 1 9.499 10.193 4.269 1.00 0.00 C +HETATM 268 CG8 UNL 1 10.437 11.207 4.456 1.00 0.00 C +HETATM 269 CG9 UNL 1 10.087 12.527 4.213 1.00 0.00 C +HETATM 270 CH0 UNL 1 8.811 12.855 3.744 1.00 0.00 C +HETATM 271 CH1 UNL 1 7.888 11.844 3.544 1.00 0.00 C +HETATM 272 O53 UNL 1 11.023 13.505 4.474 1.00 0.00 O +HETATM 273 CH2 UNL 1 2.728 9.199 -0.480 1.00 0.00 C +HETATM 274 CH3 UNL 1 2.605 10.732 -0.481 1.00 0.00 C +HETATM 275 CH4 UNL 1 1.918 11.198 -1.761 1.00 0.00 C +HETATM 276 CH5 UNL 1 3.921 11.496 -0.328 1.00 0.00 C +HETATM 277 CH6 UNL 1 1.734 9.041 4.991 1.00 0.00 C +HETATM 278 CH7 UNL 1 1.140 13.522 2.136 1.00 0.00 C +HETATM 279 CH8 UNL 1 0.922 15.039 2.073 1.00 0.00 C +HETATM 280 CH9 UNL 1 0.118 15.494 0.892 1.00 0.00 C +HETATM 281 O54 UNL 1 -1.001 16.003 0.921 1.00 0.00 O +HETATM 282 O55 UNL 1 0.738 15.257 -0.281 1.00 0.00 O +HETATM 283 CI0 UNL 1 -2.911 12.269 -1.173 1.00 0.00 C +HETATM 284 CI1 UNL 1 -1.808 13.051 -1.898 1.00 0.00 C +HETATM 285 CI2 UNL 1 -2.533 10.797 -1.031 1.00 0.00 C +HETATM 286 CI3 UNL 1 -7.457 14.151 1.286 1.00 0.00 C +HETATM 287 CI4 UNL 1 -8.847 14.296 1.910 1.00 0.00 C +HETATM 288 CI5 UNL 1 -9.979 14.105 0.904 1.00 0.00 C +HETATM 289 CI6 UNL 1 -8.965 15.682 2.544 1.00 0.00 C +HETATM 290 CI7 UNL 1 -7.923 10.002 4.464 1.00 0.00 C +HETATM 291 CI8 UNL 1 -8.903 11.005 4.973 1.00 0.00 C +HETATM 292 CI9 UNL 1 -8.680 12.328 5.325 1.00 0.00 C +HETATM 293 N43 UNL 1 -9.915 12.831 5.629 1.00 0.00 N +HETATM 294 CJ0 UNL 1 -10.818 11.818 5.479 1.00 0.00 C +HETATM 295 N44 UNL 1 -10.233 10.702 5.109 1.00 0.00 N +HETATM 296 CJ1 UNL 1 -12.542 10.412 1.648 1.00 0.00 C +HETATM 297 O56 UNL 1 -12.794 11.250 2.780 1.00 0.00 O +HETATM 298 N45 UNL 1 -14.827 4.346 1.516 1.00 0.00 N +HETATM 299 CJ2 UNL 1 -15.551 4.794 0.427 1.00 0.00 C +HETATM 300 O57 UNL 1 -15.180 4.588 -0.720 1.00 0.00 O +HETATM 301 CJ3 UNL 1 -16.861 5.529 0.809 1.00 0.00 C +HETATM 302 CJ4 UNL 1 -17.910 4.556 1.378 1.00 0.00 C +HETATM 303 CJ5 UNL 1 -18.150 3.224 0.617 1.00 0.00 C +HETATM 304 CJ6 UNL 1 -19.244 2.449 1.358 1.00 0.00 C +HETATM 305 CJ7 UNL 1 -18.565 3.396 -0.849 1.00 0.00 C +HETATM 306 N46 UNL 1 -17.413 6.319 -0.298 1.00 0.00 N +HETATM 307 CJ8 UNL 1 -18.107 7.471 -0.020 1.00 0.00 C +HETATM 308 O58 UNL 1 -18.009 8.029 1.081 1.00 0.00 O +HETATM 309 CJ9 UNL 1 -18.985 8.070 -1.140 1.00 0.00 C +HETATM 310 CK0 UNL 1 -18.065 8.927 -2.021 1.00 0.00 C +HETATM 311 CK1 UNL 1 -18.673 9.633 -3.197 1.00 0.00 C +HETATM 312 CK2 UNL 1 -19.941 10.167 -3.338 1.00 0.00 C +HETATM 313 N47 UNL 1 -19.925 10.850 -4.519 1.00 0.00 N +HETATM 314 CK3 UNL 1 -18.679 10.693 -5.061 1.00 0.00 C +HETATM 315 N48 UNL 1 -17.899 9.963 -4.283 1.00 0.00 N +HETATM 316 N49 UNL 1 -20.053 8.878 -0.485 1.00 0.00 N +HETATM 317 CK4 UNL 1 -21.058 8.210 0.198 1.00 0.00 C +HETATM 318 O59 UNL 1 -20.844 7.121 0.738 1.00 0.00 O +HETATM 319 CK5 UNL 1 -22.439 8.947 0.322 1.00 0.00 C +HETATM 320 CK6 UNL 1 -22.568 10.179 1.225 1.00 0.00 C +HETATM 321 CK7 UNL 1 -22.119 11.541 0.691 1.00 0.00 C +HETATM 322 CK8 UNL 1 -20.625 11.648 0.559 1.00 0.00 C +HETATM 323 O60 UNL 1 -19.835 11.096 1.318 1.00 0.00 O +HETATM 324 N50 UNL 1 -20.164 12.390 -0.467 1.00 0.00 N +HETATM 325 N51 UNL 1 -22.976 9.134 -1.026 1.00 0.00 N +HETATM 326 CK9 UNL 1 -23.422 8.022 -1.715 1.00 0.00 C +HETATM 327 O61 UNL 1 -23.576 6.933 -1.136 1.00 0.00 O +HETATM 328 CL0 UNL 1 -23.542 8.085 -3.270 1.00 0.00 C +HETATM 329 CL1 UNL 1 -24.439 6.896 -3.698 1.00 0.00 C +HETATM 330 CL2 UNL 1 -25.894 7.234 -3.486 1.00 0.00 C +HETATM 331 O62 UNL 1 -26.427 8.139 -4.156 1.00 0.00 O +HETATM 332 N52 UNL 1 -26.577 6.431 -2.639 1.00 0.00 N +HETATM 333 N53 UNL 1 -23.990 9.311 -3.973 1.00 0.00 N +HETATM 334 CL3 UNL 1 -23.894 10.595 -3.479 1.00 0.00 C +HETATM 335 O63 UNL 1 -22.906 11.012 -2.869 1.00 0.00 O +HETATM 336 CL4 UNL 1 -25.208 11.373 -3.658 1.00 0.00 C +HETATM 337 CL5 UNL 1 -25.349 12.276 -4.891 1.00 0.00 C +HETATM 338 CL6 UNL 1 -24.879 11.608 -6.176 1.00 0.00 C +HETATM 339 CL7 UNL 1 -26.822 12.670 -5.056 1.00 0.00 C +HETATM 340 N54 UNL 1 -25.581 11.996 -2.390 1.00 0.00 N +HETATM 341 CL8 UNL 1 -25.159 13.230 -1.950 1.00 0.00 C +HETATM 342 O64 UNL 1 -24.252 13.859 -2.475 1.00 0.00 O +HETATM 343 CL9 UNL 1 -25.972 13.761 -0.743 1.00 0.00 C +HETATM 344 CM0 UNL 1 -27.449 13.999 -1.147 1.00 0.00 C +HETATM 345 CM1 UNL 1 -27.786 15.072 -2.168 1.00 0.00 C +HETATM 346 CM2 UNL 1 -29.138 15.235 -2.526 1.00 0.00 C +HETATM 347 CM3 UNL 1 -29.515 16.230 -3.432 1.00 0.00 C +HETATM 348 CM4 UNL 1 -28.561 17.077 -3.988 1.00 0.00 C +HETATM 349 CM5 UNL 1 -27.215 16.911 -3.662 1.00 0.00 C +HETATM 350 CM6 UNL 1 -26.839 15.913 -2.760 1.00 0.00 C +HETATM 351 N55 UNL 1 -25.309 14.914 -0.094 1.00 0.00 N +HETATM 352 CM7 UNL 1 -17.272 -1.396 0.950 1.00 0.00 C +HETATM 353 O65 UNL 1 -18.230 -0.614 0.819 1.00 0.00 O +HETATM 354 N56 UNL 1 -17.044 -2.420 0.031 1.00 0.00 N +HETATM 355 CM8 UNL 1 -18.003 -2.666 -1.040 1.00 0.00 C +HETATM 356 CM9 UNL 1 -17.288 -3.342 -2.230 1.00 0.00 C +HETATM 357 O66 UNL 1 -17.135 -2.743 -3.296 1.00 0.00 O +HETATM 358 N57 UNL 1 -16.777 -4.630 -2.035 1.00 0.00 N +HETATM 359 CN0 UNL 1 -15.840 -5.129 -3.060 1.00 0.00 C +HETATM 360 CN1 UNL 1 -15.651 -6.654 -3.070 1.00 0.00 C +HETATM 361 O67 UNL 1 -15.486 -7.283 -4.109 1.00 0.00 O +HETATM 362 N58 UNL 1 -15.555 -7.237 -1.812 1.00 0.00 N +HETATM 363 CN2 UNL 1 -14.455 -4.472 -2.869 1.00 0.00 C +HETATM 364 O68 UNL 1 -13.835 -4.872 -1.627 1.00 0.00 O +HETATM 365 CN3 UNL 1 -19.224 -3.451 -0.553 1.00 0.00 C +HETATM 366 CN4 UNL 1 -20.514 -3.074 -1.271 1.00 0.00 C +HETATM 367 O69 UNL 1 -19.453 -3.256 0.850 1.00 0.00 O +HETATM 368 N59 UNL 1 -15.722 -5.134 2.195 1.00 0.00 N +HETATM 369 CN5 UNL 1 -16.466 -5.812 3.146 1.00 0.00 C +HETATM 370 O70 UNL 1 -15.928 -6.237 4.179 1.00 0.00 O +HETATM 371 CN6 UNL 1 -17.993 -5.994 2.805 1.00 0.00 C +HETATM 372 CN7 UNL 1 -18.223 -6.459 1.359 1.00 0.00 C +HETATM 373 CN8 UNL 1 -19.683 -6.476 0.928 1.00 0.00 C +HETATM 374 CN9 UNL 1 -20.362 -7.760 1.311 1.00 0.00 C +HETATM 375 O71 UNL 1 -20.254 -8.800 0.682 1.00 0.00 O +HETATM 376 N60 UNL 1 -21.042 -7.730 2.489 1.00 0.00 N +HETATM 377 N61 UNL 1 -18.540 -6.944 3.748 1.00 0.00 N +HETATM 378 CO0 UNL 1 -18.797 -6.561 5.046 1.00 0.00 C +HETATM 379 O72 UNL 1 -18.525 -5.433 5.450 1.00 0.00 O +HETATM 380 CO1 UNL 1 -19.320 -7.691 5.940 1.00 0.00 C +HETATM 381 CO2 UNL 1 -20.160 -7.158 7.112 1.00 0.00 C +HETATM 382 CO3 UNL 1 -21.340 -6.260 6.731 1.00 0.00 C +HETATM 383 CO4 UNL 1 -22.568 -7.006 6.294 1.00 0.00 C +HETATM 384 O73 UNL 1 -23.397 -7.494 7.055 1.00 0.00 O +HETATM 385 O74 UNL 1 -22.701 -7.063 4.957 1.00 0.00 O +HETATM 386 N62 UNL 1 -20.020 -8.731 5.168 1.00 0.00 N +HETATM 387 CO5 UNL 1 -19.879 -10.054 5.540 1.00 0.00 C +HETATM 388 O75 UNL 1 -19.187 -10.422 6.489 1.00 0.00 O +HETATM 389 CO6 UNL 1 -20.598 -11.108 4.644 1.00 0.00 C +HETATM 390 CO7 UNL 1 -19.578 -12.071 4.011 1.00 0.00 C +HETATM 391 CO8 UNL 1 -18.706 -11.417 2.945 1.00 0.00 C +HETATM 392 CO9 UNL 1 -20.272 -13.291 3.405 1.00 0.00 C +HETATM 393 N63 UNL 1 -21.524 -10.542 3.637 1.00 0.00 N +HETATM 394 CP0 UNL 1 -22.844 -10.354 4.017 1.00 0.00 C +HETATM 395 O76 UNL 1 -23.153 -10.367 5.206 1.00 0.00 O +HETATM 396 CP1 UNL 1 -23.860 -9.974 2.886 1.00 0.00 C +HETATM 397 CP2 UNL 1 -23.700 -10.772 1.583 1.00 0.00 C +HETATM 398 CP3 UNL 1 -23.948 -12.274 1.769 1.00 0.00 C +HETATM 399 CP4 UNL 1 -24.601 -10.182 0.496 1.00 0.00 C +HETATM 400 CP5 UNL 1 -24.305 -10.777 -0.872 1.00 0.00 C +HETATM 401 N64 UNL 1 -25.202 -10.092 3.448 1.00 0.00 N +HETATM 402 CP6 UNL 1 -25.699 -9.067 4.218 1.00 0.00 C +HETATM 403 O77 UNL 1 -25.154 -7.963 4.255 1.00 0.00 O +HETATM 404 CP7 UNL 1 -26.968 -9.413 5.020 1.00 0.00 C +HETATM 405 N65 UNL 1 -27.508 -10.754 4.722 1.00 0.00 N +HETATM 406 H1 UNL 1 -14.524 -9.063 2.894 1.00 0.00 H +HETATM 407 H2 UNL 1 -14.834 -10.511 1.914 1.00 0.00 H +HETATM 408 H3 UNL 1 -16.192 -9.514 2.499 1.00 0.00 H +HETATM 409 H4 UNL 1 -15.611 -7.683 1.010 1.00 0.00 H +HETATM 410 H5 UNL 1 -14.034 -8.367 0.751 1.00 0.00 H +HETATM 411 H6 UNL 1 -15.193 -10.357 -0.394 1.00 0.00 H +HETATM 412 H7 UNL 1 -17.641 -8.575 -0.651 1.00 0.00 H +HETATM 413 H8 UNL 1 -17.414 -10.242 -1.197 1.00 0.00 H +HETATM 414 H9 UNL 1 -17.496 -9.898 0.532 1.00 0.00 H +HETATM 415 H10 UNL 1 -15.475 -9.197 -2.576 1.00 0.00 H +HETATM 416 H11 UNL 1 -13.254 -6.883 -1.109 1.00 0.00 H +HETATM 417 H12 UNL 1 -11.426 -8.758 -0.215 1.00 0.00 H +HETATM 418 H13 UNL 1 -10.899 -5.812 -0.899 1.00 0.00 H +HETATM 419 H14 UNL 1 -9.654 -6.889 -0.259 1.00 0.00 H +HETATM 420 H15 UNL 1 -13.720 -3.706 0.675 1.00 0.00 H +HETATM 421 H16 UNL 1 -13.740 -5.447 0.753 1.00 0.00 H +HETATM 422 H17 UNL 1 -13.973 -5.048 3.406 1.00 0.00 H +HETATM 423 H18 UNL 1 -14.364 -1.761 1.646 1.00 0.00 H +HETATM 424 H19 UNL 1 -16.946 -1.752 3.016 1.00 0.00 H +HETATM 425 H20 UNL 1 -16.674 0.458 3.304 1.00 0.00 H +HETATM 426 H21 UNL 1 -16.262 0.774 1.640 1.00 0.00 H +HETATM 427 H22 UNL 1 -13.260 2.410 -0.437 1.00 0.00 H +HETATM 428 H23 UNL 1 -14.867 2.155 0.219 1.00 0.00 H +HETATM 429 H24 UNL 1 -13.431 3.212 2.432 1.00 0.00 H +HETATM 430 H25 UNL 1 -13.334 5.164 -0.581 1.00 0.00 H +HETATM 431 H26 UNL 1 -10.527 5.921 0.070 1.00 0.00 H +HETATM 432 H27 UNL 1 -11.553 6.627 -1.207 1.00 0.00 H +HETATM 433 H28 UNL 1 -10.310 8.415 0.371 1.00 0.00 H +HETATM 434 H29 UNL 1 -11.616 8.888 2.875 1.00 0.00 H +HETATM 435 H30 UNL 1 -9.094 8.458 2.309 1.00 0.00 H +HETATM 436 H31 UNL 1 -6.994 9.206 2.715 1.00 0.00 H +HETATM 437 H32 UNL 1 -8.334 11.157 0.782 1.00 0.00 H +HETATM 438 H33 UNL 1 -7.848 12.898 -0.427 1.00 0.00 H +HETATM 439 H34 UNL 1 -4.861 12.141 1.443 1.00 0.00 H +HETATM 440 H35 UNL 1 -3.369 14.005 0.039 1.00 0.00 H +HETATM 441 H36 UNL 1 -0.701 12.818 0.323 1.00 0.00 H +HETATM 442 H37 UNL 1 -0.637 12.997 3.290 1.00 0.00 H +HETATM 443 H38 UNL 1 0.991 11.355 4.235 1.00 0.00 H +HETATM 444 H39 UNL 1 -0.042 8.974 3.773 1.00 0.00 H +HETATM 445 H40 UNL 1 2.876 10.073 2.193 1.00 0.00 H +HETATM 446 H41 UNL 1 3.218 7.475 0.721 1.00 0.00 H +HETATM 447 H42 UNL 1 5.081 8.059 2.679 1.00 0.00 H +HETATM 448 H43 UNL 1 7.068 9.919 1.524 1.00 0.00 H +HETATM 449 H44 UNL 1 6.986 7.915 -0.114 1.00 0.00 H +HETATM 450 H45 UNL 1 9.772 7.399 -0.156 1.00 0.00 H +HETATM 451 H46 UNL 1 9.788 4.958 -1.943 1.00 0.00 H +HETATM 452 H47 UNL 1 10.898 3.131 -1.666 1.00 0.00 H +HETATM 453 H48 UNL 1 10.630 1.110 -1.888 1.00 0.00 H +HETATM 454 H49 UNL 1 9.631 -0.397 0.439 1.00 0.00 H +HETATM 455 H50 UNL 1 8.745 -0.888 -2.383 1.00 0.00 H +HETATM 456 H51 UNL 1 7.968 -1.382 -0.885 1.00 0.00 H +HETATM 457 H52 UNL 1 11.063 -4.217 0.772 1.00 0.00 H +HETATM 458 H53 UNL 1 9.954 -5.311 1.594 1.00 0.00 H +HETATM 459 H54 UNL 1 11.387 -5.866 -1.033 1.00 0.00 H +HETATM 460 H55 UNL 1 10.758 -8.147 -0.915 1.00 0.00 H +HETATM 461 H56 UNL 1 9.189 -9.929 -0.228 1.00 0.00 H +HETATM 462 H57 UNL 1 6.457 -9.905 -0.670 1.00 0.00 H +HETATM 463 H58 UNL 1 5.785 -10.995 2.614 1.00 0.00 H +HETATM 464 H59 UNL 1 4.437 -10.798 -0.024 1.00 0.00 H +HETATM 465 H60 UNL 1 5.260 -13.400 -1.258 1.00 0.00 H +HETATM 466 H61 UNL 1 2.453 -13.075 -0.289 1.00 0.00 H +HETATM 467 H62 UNL 1 1.669 -11.076 -3.002 1.00 0.00 H +HETATM 468 H63 UNL 1 0.786 -13.556 -1.542 1.00 0.00 H +HETATM 469 H64 UNL 1 -1.638 -13.687 -1.697 1.00 0.00 H +HETATM 470 H65 UNL 1 -3.588 -12.692 -2.190 1.00 0.00 H +HETATM 471 H66 UNL 1 -4.856 -9.416 -1.693 1.00 0.00 H +HETATM 472 H67 UNL 1 -6.108 -11.260 -3.171 1.00 0.00 H +HETATM 473 H68 UNL 1 -7.844 -12.870 -0.534 1.00 0.00 H +HETATM 474 H69 UNL 1 -9.270 -11.288 -1.212 1.00 0.00 H +HETATM 475 H70 UNL 1 -9.953 -9.745 -4.303 1.00 0.00 H +HETATM 476 H71 UNL 1 -11.385 -10.249 -1.848 1.00 0.00 H +HETATM 477 H72 UNL 1 -10.407 -12.369 -4.510 1.00 0.00 H +HETATM 478 H73 UNL 1 -11.803 -11.302 -4.526 1.00 0.00 H +HETATM 479 H74 UNL 1 -12.315 -11.830 -2.496 1.00 0.00 H +HETATM 480 H75 UNL 1 -6.936 -13.235 -3.448 1.00 0.00 H +HETATM 481 H76 UNL 1 -8.316 -14.036 -2.733 1.00 0.00 H +HETATM 482 H77 UNL 1 -5.520 -14.255 -1.522 1.00 0.00 H +HETATM 483 H78 UNL 1 -6.465 -16.486 -0.762 1.00 0.00 H +HETATM 484 H79 UNL 1 -7.300 -15.088 -0.075 1.00 0.00 H +HETATM 485 H80 UNL 1 -8.037 -15.994 -1.406 1.00 0.00 H +HETATM 486 H81 UNL 1 -6.675 -16.083 -3.679 1.00 0.00 H +HETATM 487 H82 UNL 1 -5.100 -16.233 -2.864 1.00 0.00 H +HETATM 488 H83 UNL 1 -5.410 -14.872 -3.945 1.00 0.00 H +HETATM 489 H84 UNL 1 -4.730 -8.990 -3.981 1.00 0.00 H +HETATM 490 H85 UNL 1 -3.051 -9.306 -3.645 1.00 0.00 H +HETATM 491 H86 UNL 1 -6.031 -10.310 -5.462 1.00 0.00 H +HETATM 492 H87 UNL 1 -6.280 -12.270 -6.925 1.00 0.00 H +HETATM 493 H88 UNL 1 -2.344 -13.595 -5.811 1.00 0.00 H +HETATM 494 H89 UNL 1 -2.100 -11.652 -4.322 1.00 0.00 H +HETATM 495 H90 UNL 1 -3.694 -14.664 -7.263 1.00 0.00 H +HETATM 496 H91 UNL 1 -0.609 -13.431 0.455 1.00 0.00 H +HETATM 497 H92 UNL 1 -1.252 -11.821 0.673 1.00 0.00 H +HETATM 498 H93 UNL 1 -2.401 -13.478 2.080 1.00 0.00 H +HETATM 499 H94 UNL 1 -3.538 -12.713 0.958 1.00 0.00 H +HETATM 500 H95 UNL 1 -4.209 -16.368 1.167 1.00 0.00 H +HETATM 501 H96 UNL 1 -3.555 -15.393 2.469 1.00 0.00 H +HETATM 502 H97 UNL 1 2.514 -13.970 -3.575 1.00 0.00 H +HETATM 503 H98 UNL 1 2.945 -12.548 -4.481 1.00 0.00 H +HETATM 504 H99 UNL 1 0.383 -12.298 -5.003 1.00 0.00 H +HETATM 505 HA0 UNL 1 0.615 -13.875 -6.903 1.00 0.00 H +HETATM 506 HA1 UNL 1 2.112 -12.963 -6.667 1.00 0.00 H +HETATM 507 HA2 UNL 1 2.002 -14.645 -6.105 1.00 0.00 H +HETATM 508 HA3 UNL 1 -0.446 -14.925 -5.119 1.00 0.00 H +HETATM 509 HA4 UNL 1 -0.857 -13.869 -3.780 1.00 0.00 H +HETATM 510 HA5 UNL 1 0.493 -15.003 -3.628 1.00 0.00 H +HETATM 511 HA6 UNL 1 3.783 -15.373 -0.671 1.00 0.00 H +HETATM 512 HA7 UNL 1 5.404 -15.369 -0.007 1.00 0.00 H +HETATM 513 HA8 UNL 1 3.362 -14.146 1.810 1.00 0.00 H +HETATM 514 HA9 UNL 1 4.714 -15.206 2.181 1.00 0.00 H +HETATM 515 HB0 UNL 1 2.648 -17.929 1.033 1.00 0.00 H +HETATM 516 HB1 UNL 1 4.856 -9.077 3.286 1.00 0.00 H +HETATM 517 HB2 UNL 1 3.637 -9.548 2.120 1.00 0.00 H +HETATM 518 HB3 UNL 1 6.139 -6.330 1.562 1.00 0.00 H +HETATM 519 HB4 UNL 1 6.754 -7.594 2.430 1.00 0.00 H +HETATM 520 HB5 UNL 1 7.600 -8.445 -2.412 1.00 0.00 H +HETATM 521 HB6 UNL 1 9.324 -8.562 -2.490 1.00 0.00 H +HETATM 522 HB7 UNL 1 10.463 -10.911 -2.503 1.00 0.00 H +HETATM 523 HB8 UNL 1 10.355 -13.014 -3.773 1.00 0.00 H +HETATM 524 HB9 UNL 1 6.168 -12.363 -4.520 1.00 0.00 H +HETATM 525 HC0 UNL 1 6.265 -10.240 -3.283 1.00 0.00 H +HETATM 526 HC1 UNL 1 9.034 -14.253 -5.208 1.00 0.00 H +HETATM 527 HC2 UNL 1 11.286 -6.855 2.460 1.00 0.00 H +HETATM 528 HC3 UNL 1 14.143 -7.657 2.197 1.00 0.00 H +HETATM 529 HC4 UNL 1 13.934 -6.697 4.844 1.00 0.00 H +HETATM 530 HC5 UNL 1 14.679 -5.819 3.489 1.00 0.00 H +HETATM 531 HC6 UNL 1 11.694 -5.908 5.538 1.00 0.00 H +HETATM 532 HC7 UNL 1 11.311 -4.310 5.043 1.00 0.00 H +HETATM 533 HC8 UNL 1 11.882 -10.235 3.619 1.00 0.00 H +HETATM 534 HC9 UNL 1 11.306 -0.953 -2.772 1.00 0.00 H +HETATM 535 HD0 UNL 1 13.380 -2.219 -1.932 1.00 0.00 H +HETATM 536 HD1 UNL 1 13.579 -1.023 -3.250 1.00 0.00 H +HETATM 537 HD2 UNL 1 14.784 -1.814 -0.138 1.00 0.00 H +HETATM 538 HD3 UNL 1 14.980 1.017 0.715 1.00 0.00 H +HETATM 539 HD4 UNL 1 14.364 -0.459 2.530 1.00 0.00 H +HETATM 540 HD5 UNL 1 15.944 0.240 2.795 1.00 0.00 H +HETATM 541 HD6 UNL 1 16.999 -1.918 1.981 1.00 0.00 H +HETATM 542 HD7 UNL 1 15.366 -2.640 1.894 1.00 0.00 H +HETATM 543 HD8 UNL 1 16.947 -3.144 5.128 1.00 0.00 H +HETATM 544 HD9 UNL 1 16.799 2.152 0.271 1.00 0.00 H +HETATM 545 HE0 UNL 1 19.236 0.698 -0.605 1.00 0.00 H +HETATM 546 HE1 UNL 1 17.396 1.122 -2.456 1.00 0.00 H +HETATM 547 HE2 UNL 1 17.794 2.791 -2.283 1.00 0.00 H +HETATM 548 HE3 UNL 1 19.118 2.132 -4.076 1.00 0.00 H +HETATM 549 HE4 UNL 1 20.289 2.141 -2.753 1.00 0.00 H +HETATM 550 HE5 UNL 1 20.333 -0.150 -2.468 1.00 0.00 H +HETATM 551 HE6 UNL 1 18.802 -0.420 -3.357 1.00 0.00 H +HETATM 552 HE7 UNL 1 21.197 0.642 -4.776 1.00 0.00 H +HETATM 553 HE8 UNL 1 19.533 -2.236 -3.982 1.00 0.00 H +HETATM 554 HE9 UNL 1 22.024 -2.271 -6.087 1.00 0.00 H +HETATM 555 HF0 UNL 1 22.790 -1.158 -5.230 1.00 0.00 H +HETATM 556 HF1 UNL 1 18.942 2.261 1.792 1.00 0.00 H +HETATM 557 HF2 UNL 1 20.254 3.909 2.864 1.00 0.00 H +HETATM 558 HF3 UNL 1 19.672 4.840 1.440 1.00 0.00 H +HETATM 559 HF4 UNL 1 21.917 2.068 1.589 1.00 0.00 H +HETATM 560 HF5 UNL 1 24.143 3.635 0.485 1.00 0.00 H +HETATM 561 HF6 UNL 1 23.867 2.985 -1.697 1.00 0.00 H +HETATM 562 HF7 UNL 1 22.183 3.042 -1.314 1.00 0.00 H +HETATM 563 HF8 UNL 1 24.368 1.270 -3.127 1.00 0.00 H +HETATM 564 HF9 UNL 1 24.540 -1.148 -3.550 1.00 0.00 H +HETATM 565 HG0 UNL 1 23.259 -2.763 -2.170 1.00 0.00 H +HETATM 566 HG1 UNL 1 21.811 -1.944 -0.329 1.00 0.00 H +HETATM 567 HG2 UNL 1 21.639 0.453 0.133 1.00 0.00 H +HETATM 568 HG3 UNL 1 25.387 1.742 -0.829 1.00 0.00 H +HETATM 569 HG4 UNL 1 25.516 -0.767 0.011 1.00 0.00 H +HETATM 570 HG5 UNL 1 26.762 -0.021 2.061 1.00 0.00 H +HETATM 571 HG6 UNL 1 27.907 0.865 1.092 1.00 0.00 H +HETATM 572 HG7 UNL 1 27.131 -2.346 2.556 1.00 0.00 H +HETATM 573 HG8 UNL 1 28.530 -4.399 2.379 1.00 0.00 H +HETATM 574 HG9 UNL 1 30.222 -4.529 0.580 1.00 0.00 H +HETATM 575 HH0 UNL 1 30.858 -2.521 -0.744 1.00 0.00 H +HETATM 576 HH1 UNL 1 29.477 -0.484 -0.604 1.00 0.00 H +HETATM 577 HH2 UNL 1 27.180 2.043 -1.169 1.00 0.00 H +HETATM 578 HH3 UNL 1 28.269 0.648 -3.526 1.00 0.00 H +HETATM 579 HH4 UNL 1 27.990 3.675 -2.989 1.00 0.00 H +HETATM 580 HH5 UNL 1 26.944 2.817 -4.093 1.00 0.00 H +HETATM 581 HH6 UNL 1 29.314 5.115 -4.187 1.00 0.00 H +HETATM 582 HH7 UNL 1 30.808 5.635 -6.052 1.00 0.00 H +HETATM 583 HH8 UNL 1 30.192 1.686 -7.666 1.00 0.00 H +HETATM 584 HH9 UNL 1 28.671 1.158 -5.801 1.00 0.00 H +HETATM 585 HI0 UNL 1 31.700 4.870 -7.969 1.00 0.00 H +HETATM 586 HI1 UNL 1 30.843 1.400 -3.459 1.00 0.00 H +HETATM 587 HI2 UNL 1 31.694 0.663 -0.767 1.00 0.00 H +HETATM 588 HI3 UNL 1 34.017 1.554 -1.888 1.00 0.00 H +HETATM 589 HI4 UNL 1 33.272 -0.908 -1.793 1.00 0.00 H +HETATM 590 HI5 UNL 1 32.432 -0.659 -3.335 1.00 0.00 H +HETATM 591 HI6 UNL 1 34.184 -0.493 -3.270 1.00 0.00 H +HETATM 592 HI7 UNL 1 32.808 2.820 -3.429 1.00 0.00 H +HETATM 593 HI8 UNL 1 31.558 4.687 1.581 1.00 0.00 H +HETATM 594 HI9 UNL 1 30.355 4.327 0.319 1.00 0.00 H +HETATM 595 HJ0 UNL 1 30.285 3.358 3.002 1.00 0.00 H +HETATM 596 HJ1 UNL 1 29.341 2.672 1.668 1.00 0.00 H +HETATM 597 HJ2 UNL 1 30.818 0.864 1.397 1.00 0.00 H +HETATM 598 HJ3 UNL 1 31.338 1.218 3.043 1.00 0.00 H +HETATM 599 HJ4 UNL 1 32.911 2.876 2.249 1.00 0.00 H +HETATM 600 HJ5 UNL 1 34.708 2.210 2.835 1.00 0.00 H +HETATM 601 HJ6 UNL 1 35.925 -0.253 1.721 1.00 0.00 H +HETATM 602 HJ7 UNL 1 35.790 -0.080 4.211 1.00 0.00 H +HETATM 603 HJ8 UNL 1 36.546 1.502 4.167 1.00 0.00 H +HETATM 604 HJ9 UNL 1 37.902 -1.179 3.580 1.00 0.00 H +HETATM 605 HK0 UNL 1 38.679 0.373 3.290 1.00 0.00 H +HETATM 606 HK1 UNL 1 39.428 -0.218 5.425 1.00 0.00 H +HETATM 607 HK2 UNL 1 38.242 1.058 5.662 1.00 0.00 H +HETATM 608 HK3 UNL 1 36.499 -0.762 6.191 1.00 0.00 H +HETATM 609 HK4 UNL 1 37.795 -1.949 6.055 1.00 0.00 H +HETATM 610 HK5 UNL 1 37.439 -1.284 8.290 1.00 0.00 H +HETATM 611 HK6 UNL 1 37.625 0.294 7.942 1.00 0.00 H +HETATM 612 HK7 UNL 1 35.569 1.980 0.014 1.00 0.00 H +HETATM 613 HK8 UNL 1 36.245 4.118 -0.683 1.00 0.00 H +HETATM 614 HK9 UNL 1 38.438 5.045 -0.417 1.00 0.00 H +HETATM 615 HL0 UNL 1 37.607 4.024 2.364 1.00 0.00 H +HETATM 616 HL1 UNL 1 38.709 5.327 2.031 1.00 0.00 H +HETATM 617 HL2 UNL 1 36.995 5.479 1.570 1.00 0.00 H +HETATM 618 HL3 UNL 1 39.204 2.682 0.907 1.00 0.00 H +HETATM 619 HL4 UNL 1 38.082 2.906 -3.376 1.00 0.00 H +HETATM 620 HL5 UNL 1 11.155 4.080 1.221 1.00 0.00 H +HETATM 621 HL6 UNL 1 12.548 1.687 -0.079 1.00 0.00 H +HETATM 622 HL7 UNL 1 13.036 2.448 1.456 1.00 0.00 H +HETATM 623 HL8 UNL 1 11.482 1.623 1.319 1.00 0.00 H +HETATM 624 HL9 UNL 1 13.411 4.696 0.475 1.00 0.00 H +HETATM 625 HM0 UNL 1 13.172 3.921 -1.092 1.00 0.00 H +HETATM 626 HM1 UNL 1 12.256 5.379 -0.675 1.00 0.00 H +HETATM 627 HM2 UNL 1 7.678 7.841 -2.027 1.00 0.00 H +HETATM 628 HM3 UNL 1 8.235 6.245 -2.436 1.00 0.00 H +HETATM 629 HM4 UNL 1 9.274 7.961 -3.780 1.00 0.00 H +HETATM 630 HM5 UNL 1 9.085 9.880 -2.213 1.00 0.00 H +HETATM 631 HM6 UNL 1 10.443 9.249 -1.258 1.00 0.00 H +HETATM 632 HM7 UNL 1 10.700 9.753 -2.929 1.00 0.00 H +HETATM 633 HM8 UNL 1 11.685 7.594 -3.513 1.00 0.00 H +HETATM 634 HM9 UNL 1 11.447 6.946 -1.894 1.00 0.00 H +HETATM 635 HN0 UNL 1 10.813 6.080 -3.314 1.00 0.00 H +HETATM 636 HN1 UNL 1 6.231 9.833 4.037 1.00 0.00 H +HETATM 637 HN2 UNL 1 7.385 8.544 4.243 1.00 0.00 H +HETATM 638 HN3 UNL 1 9.783 9.166 4.467 1.00 0.00 H +HETATM 639 HN4 UNL 1 11.439 10.966 4.816 1.00 0.00 H +HETATM 640 HN5 UNL 1 8.541 13.893 3.534 1.00 0.00 H +HETATM 641 HN6 UNL 1 6.888 12.103 3.173 1.00 0.00 H +HETATM 642 HN7 UNL 1 10.534 14.293 4.740 1.00 0.00 H +HETATM 643 HN8 UNL 1 1.717 8.784 -0.570 1.00 0.00 H +HETATM 644 HN9 UNL 1 3.253 8.868 -1.382 1.00 0.00 H +HETATM 645 HO0 UNL 1 1.962 11.031 0.348 1.00 0.00 H +HETATM 646 HO1 UNL 1 0.933 10.733 -1.873 1.00 0.00 H +HETATM 647 HO2 UNL 1 2.517 10.948 -2.650 1.00 0.00 H +HETATM 648 HO3 UNL 1 1.768 12.287 -1.751 1.00 0.00 H +HETATM 649 HO4 UNL 1 4.625 11.251 -1.129 1.00 0.00 H +HETATM 650 HO5 UNL 1 3.748 12.582 -0.353 1.00 0.00 H +HETATM 651 HO6 UNL 1 4.402 11.293 0.633 1.00 0.00 H +HETATM 652 HO7 UNL 1 1.866 7.969 5.166 1.00 0.00 H +HETATM 653 HO8 UNL 1 2.731 9.501 4.996 1.00 0.00 H +HETATM 654 HO9 UNL 1 1.177 9.453 5.843 1.00 0.00 H +HETATM 655 HP0 UNL 1 1.843 13.308 2.955 1.00 0.00 H +HETATM 656 HP1 UNL 1 1.634 13.188 1.218 1.00 0.00 H +HETATM 657 HP2 UNL 1 1.889 15.556 2.049 1.00 0.00 H +HETATM 658 HP3 UNL 1 0.408 15.371 2.977 1.00 0.00 H +HETATM 659 HP4 UNL 1 0.137 15.635 -0.957 1.00 0.00 H +HETATM 660 HP5 UNL 1 -3.771 12.302 -1.855 1.00 0.00 H +HETATM 661 HP6 UNL 1 -1.872 14.126 -1.698 1.00 0.00 H +HETATM 662 HP7 UNL 1 -1.887 12.912 -2.981 1.00 0.00 H +HETATM 663 HP8 UNL 1 -0.803 12.717 -1.622 1.00 0.00 H +HETATM 664 HP9 UNL 1 -2.567 10.295 -2.004 1.00 0.00 H +HETATM 665 HQ0 UNL 1 -1.518 10.681 -0.638 1.00 0.00 H +HETATM 666 HQ1 UNL 1 -3.222 10.275 -0.359 1.00 0.00 H +HETATM 667 HQ2 UNL 1 -7.281 15.028 0.646 1.00 0.00 H +HETATM 668 HQ3 UNL 1 -6.700 14.224 2.080 1.00 0.00 H +HETATM 669 HQ4 UNL 1 -8.955 13.556 2.705 1.00 0.00 H +HETATM 670 HQ5 UNL 1 -10.952 14.207 1.401 1.00 0.00 H +HETATM 671 HQ6 UNL 1 -9.966 13.109 0.453 1.00 0.00 H +HETATM 672 HQ7 UNL 1 -9.936 14.841 0.100 1.00 0.00 H +HETATM 673 HQ8 UNL 1 -8.163 15.852 3.272 1.00 0.00 H +HETATM 674 HQ9 UNL 1 -9.923 15.798 3.057 1.00 0.00 H +HETATM 675 HR0 UNL 1 -8.897 16.473 1.788 1.00 0.00 H +HETATM 676 HR1 UNL 1 -6.950 10.213 4.922 1.00 0.00 H +HETATM 677 HR2 UNL 1 -8.230 9.002 4.820 1.00 0.00 H +HETATM 678 HR3 UNL 1 -7.782 12.929 5.337 1.00 0.00 H +HETATM 679 HR4 UNL 1 -10.129 13.785 5.884 1.00 0.00 H +HETATM 680 HR5 UNL 1 -11.878 11.960 5.649 1.00 0.00 H +HETATM 681 HR6 UNL 1 -13.483 9.890 1.425 1.00 0.00 H +HETATM 682 HR7 UNL 1 -12.299 11.047 0.787 1.00 0.00 H +HETATM 683 HR8 UNL 1 -11.923 11.564 3.112 1.00 0.00 H +HETATM 684 HR9 UNL 1 -14.954 4.841 2.387 1.00 0.00 H +HETATM 685 HS0 UNL 1 -16.605 6.235 1.607 1.00 0.00 H +HETATM 686 HS1 UNL 1 -17.627 4.298 2.408 1.00 0.00 H +HETATM 687 HS2 UNL 1 -18.871 5.084 1.462 1.00 0.00 H +HETATM 688 HS3 UNL 1 -17.240 2.614 0.643 1.00 0.00 H +HETATM 689 HS4 UNL 1 -18.904 2.159 2.356 1.00 0.00 H +HETATM 690 HS5 UNL 1 -19.518 1.540 0.823 1.00 0.00 H +HETATM 691 HS6 UNL 1 -20.150 3.055 1.471 1.00 0.00 H +HETATM 692 HS7 UNL 1 -19.396 4.107 -0.942 1.00 0.00 H +HETATM 693 HS8 UNL 1 -17.737 3.757 -1.453 1.00 0.00 H +HETATM 694 HS9 UNL 1 -18.889 2.439 -1.277 1.00 0.00 H +HETATM 695 HT0 UNL 1 -17.498 5.863 -1.198 1.00 0.00 H +HETATM 696 HT1 UNL 1 -19.478 7.283 -1.714 1.00 0.00 H +HETATM 697 HT2 UNL 1 -17.233 8.315 -2.394 1.00 0.00 H +HETATM 698 HT3 UNL 1 -17.602 9.704 -1.396 1.00 0.00 H +HETATM 699 HT4 UNL 1 -20.798 10.166 -2.700 1.00 0.00 H +HETATM 700 HT5 UNL 1 -20.690 11.384 -4.923 1.00 0.00 H +HETATM 701 HT6 UNL 1 -18.390 11.146 -6.001 1.00 0.00 H +HETATM 702 HT7 UNL 1 -19.607 9.534 0.175 1.00 0.00 H +HETATM 703 HT8 UNL 1 -23.073 8.193 0.802 1.00 0.00 H +HETATM 704 HT9 UNL 1 -23.640 10.287 1.441 1.00 0.00 H +HETATM 705 HU0 UNL 1 -22.085 9.969 2.190 1.00 0.00 H +HETATM 706 HU1 UNL 1 -22.399 12.297 1.427 1.00 0.00 H +HETATM 707 HU2 UNL 1 -22.621 11.811 -0.236 1.00 0.00 H +HETATM 708 HU3 UNL 1 -19.170 12.389 -0.650 1.00 0.00 H +HETATM 709 HU4 UNL 1 -20.766 12.745 -1.206 1.00 0.00 H +HETATM 710 HU5 UNL 1 -22.671 9.954 -1.571 1.00 0.00 H +HETATM 711 HU6 UNL 1 -22.527 7.889 -3.651 1.00 0.00 H +HETATM 712 HU7 UNL 1 -24.324 6.699 -4.777 1.00 0.00 H +HETATM 713 HU8 UNL 1 -24.182 5.969 -3.171 1.00 0.00 H +HETATM 714 HU9 UNL 1 -26.159 5.522 -2.437 1.00 0.00 H +HETATM 715 HV0 UNL 1 -27.582 6.461 -2.711 1.00 0.00 H +HETATM 716 HV1 UNL 1 -24.696 9.151 -4.706 1.00 0.00 H +HETATM 717 HV2 UNL 1 -25.983 10.597 -3.761 1.00 0.00 H +HETATM 718 HV3 UNL 1 -24.745 13.185 -4.752 1.00 0.00 H +HETATM 719 HV4 UNL 1 -25.342 10.622 -6.308 1.00 0.00 H +HETATM 720 HV5 UNL 1 -25.150 12.206 -7.048 1.00 0.00 H +HETATM 721 HV6 UNL 1 -23.797 11.478 -6.179 1.00 0.00 H +HETATM 722 HV7 UNL 1 -27.292 12.979 -4.120 1.00 0.00 H +HETATM 723 HV8 UNL 1 -27.421 11.836 -5.455 1.00 0.00 H +HETATM 724 HV9 UNL 1 -26.935 13.508 -5.748 1.00 0.00 H +HETATM 725 HW0 UNL 1 -26.282 11.505 -1.855 1.00 0.00 H +HETATM 726 HW1 UNL 1 -25.953 12.949 0.006 1.00 0.00 H +HETATM 727 HW2 UNL 1 -27.864 13.055 -1.532 1.00 0.00 H +HETATM 728 HW3 UNL 1 -28.013 14.225 -0.235 1.00 0.00 H +HETATM 729 HW4 UNL 1 -29.903 14.592 -2.102 1.00 0.00 H +HETATM 730 HW5 UNL 1 -30.564 16.360 -3.693 1.00 0.00 H +HETATM 731 HW6 UNL 1 -28.858 17.872 -4.677 1.00 0.00 H +HETATM 732 HW7 UNL 1 -26.474 17.574 -4.086 1.00 0.00 H +HETATM 733 HW8 UNL 1 -25.781 15.835 -2.549 1.00 0.00 H +HETATM 734 HW9 UNL 1 -24.470 15.148 -0.630 1.00 0.00 H +HETATM 735 HX0 UNL 1 -25.911 15.737 -0.130 1.00 0.00 H +HETATM 736 HX1 UNL 1 -16.232 -3.007 0.171 1.00 0.00 H +HETATM 737 HX2 UNL 1 -18.363 -1.695 -1.400 1.00 0.00 H +HETATM 738 HX3 UNL 1 -17.462 -5.335 -1.733 1.00 0.00 H +HETATM 739 HX4 UNL 1 -16.230 -4.841 -4.052 1.00 0.00 H +HETATM 740 HX5 UNL 1 -15.381 -6.610 -1.030 1.00 0.00 H +HETATM 741 HX6 UNL 1 -13.776 -4.755 -3.691 1.00 0.00 H +HETATM 742 HX7 UNL 1 -14.551 -3.381 -2.841 1.00 0.00 H +HETATM 743 HX8 UNL 1 -12.905 -4.593 -1.712 1.00 0.00 H +HETATM 744 HX9 UNL 1 -19.048 -4.509 -0.705 1.00 0.00 H +HETATM 745 HY0 UNL 1 -20.754 -2.008 -1.109 1.00 0.00 H +HETATM 746 HY1 UNL 1 -20.441 -3.256 -2.343 1.00 0.00 H +HETATM 747 HY2 UNL 1 -21.379 -3.631 -0.882 1.00 0.00 H +HETATM 748 HY3 UNL 1 -19.765 -2.336 0.949 1.00 0.00 H +HETATM 749 HY4 UNL 1 -16.193 -4.744 1.383 1.00 0.00 H +HETATM 750 HY5 UNL 1 -18.438 -5.014 2.974 1.00 0.00 H +HETATM 751 HY6 UNL 1 -17.769 -7.447 1.267 1.00 0.00 H +HETATM 752 HY7 UNL 1 -17.671 -5.822 0.670 1.00 0.00 H +HETATM 753 HY8 UNL 1 -20.243 -5.611 1.293 1.00 0.00 H +HETATM 754 HY9 UNL 1 -19.727 -6.443 -0.167 1.00 0.00 H +HETATM 755 HZ0 UNL 1 -21.522 -8.598 2.666 1.00 0.00 H +HETATM 756 HZ1 UNL 1 -21.558 -6.898 2.769 1.00 0.00 H +HETATM 757 HZ2 UNL 1 -19.224 -7.607 3.423 1.00 0.00 H +HETATM 758 HZ3 UNL 1 -18.413 -8.154 6.362 1.00 0.00 H +HETATM 759 HZ4 UNL 1 -20.506 -7.994 7.732 1.00 0.00 H +HETATM 760 HZ5 UNL 1 -19.485 -6.558 7.750 1.00 0.00 H +HETATM 761 HZ6 UNL 1 -21.076 -5.486 6.005 1.00 0.00 H +HETATM 762 HZ7 UNL 1 -21.623 -5.695 7.625 1.00 0.00 H +HETATM 763 HZ8 UNL 1 -23.631 -7.418 4.861 1.00 0.00 H +HETATM 764 HZ9 UNL 1 -20.835 -8.477 4.628 1.00 0.00 H +HETATM 765 HAA UNL 1 -21.210 -11.692 5.345 1.00 0.00 H +HETATM 766 HAB UNL 1 -18.920 -12.433 4.808 1.00 0.00 H +HETATM 767 HAC UNL 1 -19.284 -11.120 2.063 1.00 0.00 H +HETATM 768 HAD UNL 1 -18.202 -10.522 3.320 1.00 0.00 H +HETATM 769 HAE UNL 1 -17.931 -12.110 2.599 1.00 0.00 H +HETATM 770 HAF UNL 1 -21.142 -13.611 3.985 1.00 0.00 H +HETATM 771 HAG UNL 1 -19.584 -14.132 3.359 1.00 0.00 H +HETATM 772 HAH UNL 1 -20.605 -13.121 2.375 1.00 0.00 H +HETATM 773 HAI UNL 1 -21.368 -10.891 2.699 1.00 0.00 H +HETATM 774 HAJ UNL 1 -23.661 -8.916 2.677 1.00 0.00 H +HETATM 775 HAK UNL 1 -22.666 -10.655 1.234 1.00 0.00 H +HETATM 776 HAL UNL 1 -23.453 -12.670 2.662 1.00 0.00 H +HETATM 777 HAM UNL 1 -25.020 -12.498 1.853 1.00 0.00 H +HETATM 778 HAN UNL 1 -23.560 -12.835 0.909 1.00 0.00 H +HETATM 779 HAO UNL 1 -25.660 -10.325 0.745 1.00 0.00 H +HETATM 780 HAP UNL 1 -24.436 -9.099 0.445 1.00 0.00 H +HETATM 781 HAQ UNL 1 -24.734 -11.782 -0.962 1.00 0.00 H +HETATM 782 HAR UNL 1 -23.229 -10.840 -1.055 1.00 0.00 H +HETATM 783 HAS UNL 1 -24.736 -10.151 -1.663 1.00 0.00 H +HETATM 784 HAT UNL 1 -25.450 -11.008 3.789 1.00 0.00 H +HETATM 785 HAU UNL 1 -27.723 -8.666 4.776 1.00 0.00 H +HETATM 786 HAV UNL 1 -26.732 -9.350 6.090 1.00 0.00 H +HETATM 787 HAW UNL 1 -26.917 -11.465 5.149 1.00 0.00 H +HETATM 788 HAX UNL 1 -27.513 -10.896 3.712 1.00 0.00 H +CONECT 1 2 406 407 408 +CONECT 2 3 409 410 +CONECT 3 4 5 411 +CONECT 4 412 413 414 +CONECT 5 6 362 415 +CONECT 6 7 7 8 +CONECT 8 9 416 +CONECT 9 10 110 417 +CONECT 10 11 418 419 +CONECT 11 12 +CONECT 12 13 +CONECT 13 14 420 421 +CONECT 14 15 368 422 +CONECT 15 16 16 17 +CONECT 17 18 423 +CONECT 18 19 352 424 +CONECT 19 20 425 426 +CONECT 20 21 +CONECT 21 22 +CONECT 22 23 427 428 +CONECT 23 24 298 429 +CONECT 24 25 25 26 +CONECT 26 27 430 +CONECT 27 28 431 432 +CONECT 28 29 29 30 +CONECT 30 31 433 +CONECT 31 32 296 434 +CONECT 32 33 33 34 +CONECT 34 35 435 +CONECT 35 36 290 436 +CONECT 36 37 37 38 +CONECT 38 39 437 +CONECT 39 40 286 438 +CONECT 40 41 41 42 +CONECT 42 43 439 +CONECT 43 44 283 440 +CONECT 44 45 45 46 +CONECT 46 47 441 +CONECT 47 48 278 442 +CONECT 48 49 49 50 +CONECT 50 51 443 +CONECT 51 52 277 444 +CONECT 52 53 53 54 +CONECT 54 55 445 +CONECT 55 56 273 446 +CONECT 56 57 57 58 +CONECT 58 59 447 +CONECT 59 60 265 448 +CONECT 60 61 61 62 +CONECT 62 63 449 +CONECT 63 64 261 450 +CONECT 64 65 65 66 +CONECT 66 67 451 +CONECT 67 68 258 452 +CONECT 68 69 69 70 +CONECT 70 71 453 +CONECT 71 72 163 454 +CONECT 72 73 455 456 +CONECT 73 74 +CONECT 74 75 +CONECT 75 76 457 458 +CONECT 76 77 152 459 +CONECT 77 78 460 +CONECT 78 79 79 80 +CONECT 80 81 144 461 +CONECT 81 82 462 +CONECT 82 83 83 84 +CONECT 84 85 140 463 +CONECT 85 86 464 +CONECT 86 87 87 88 +CONECT 88 89 135 465 +CONECT 89 90 466 +CONECT 90 91 91 92 +CONECT 92 93 131 467 +CONECT 93 94 468 +CONECT 94 95 95 96 +CONECT 96 97 126 469 +CONECT 97 98 470 +CONECT 98 99 99 100 +CONECT 100 101 118 471 +CONECT 101 102 472 +CONECT 102 103 103 104 +CONECT 104 105 114 473 +CONECT 105 106 474 +CONECT 106 107 107 108 +CONECT 108 109 112 475 +CONECT 109 110 476 +CONECT 110 111 111 +CONECT 112 113 477 478 +CONECT 113 479 +CONECT 114 115 480 481 +CONECT 115 116 117 482 +CONECT 116 483 484 485 +CONECT 117 486 487 488 +CONECT 118 119 489 490 +CONECT 119 120 124 124 +CONECT 120 121 121 491 +CONECT 121 122 492 +CONECT 122 123 123 125 +CONECT 123 124 493 +CONECT 124 494 +CONECT 125 495 +CONECT 126 127 496 497 +CONECT 127 128 498 499 +CONECT 128 129 129 130 +CONECT 130 500 501 +CONECT 131 132 502 503 +CONECT 132 133 134 504 +CONECT 133 505 506 507 +CONECT 134 508 509 510 +CONECT 135 136 511 512 +CONECT 136 137 513 514 +CONECT 137 138 138 139 +CONECT 139 515 +CONECT 140 141 516 517 +CONECT 141 142 142 143 +CONECT 143 518 519 +CONECT 144 145 520 521 +CONECT 145 146 150 150 +CONECT 146 147 147 522 +CONECT 147 148 523 +CONECT 148 149 149 151 +CONECT 149 150 524 +CONECT 150 525 +CONECT 151 526 +CONECT 152 153 153 154 +CONECT 154 155 527 +CONECT 155 156 160 528 +CONECT 156 157 529 530 +CONECT 157 158 158 159 +CONECT 159 531 532 +CONECT 160 161 161 162 +CONECT 162 533 +CONECT 163 164 164 165 +CONECT 165 166 534 +CONECT 166 167 535 536 +CONECT 167 168 168 169 +CONECT 169 170 537 +CONECT 170 171 176 538 +CONECT 171 172 539 540 +CONECT 172 173 541 542 +CONECT 173 174 174 175 +CONECT 175 543 +CONECT 176 177 177 178 +CONECT 178 179 544 +CONECT 179 180 187 545 +CONECT 180 181 546 547 +CONECT 181 182 548 549 +CONECT 182 183 550 551 +CONECT 183 184 552 +CONECT 184 185 185 186 +CONECT 185 553 +CONECT 186 554 555 +CONECT 187 188 188 189 +CONECT 189 190 556 +CONECT 190 191 557 558 +CONECT 191 192 192 193 +CONECT 193 194 559 +CONECT 194 195 202 560 +CONECT 195 196 561 562 +CONECT 196 197 197 201 +CONECT 197 198 563 +CONECT 198 199 199 564 +CONECT 199 200 565 +CONECT 200 201 201 566 +CONECT 201 567 +CONECT 202 203 203 204 +CONECT 204 205 568 +CONECT 205 206 213 569 +CONECT 206 207 570 571 +CONECT 207 208 208 212 +CONECT 208 209 572 +CONECT 209 210 210 573 +CONECT 210 211 574 +CONECT 211 212 212 575 +CONECT 212 576 +CONECT 213 214 214 215 +CONECT 215 216 577 +CONECT 216 217 225 578 +CONECT 217 218 579 580 +CONECT 218 219 223 223 +CONECT 219 220 220 581 +CONECT 220 221 582 +CONECT 221 222 222 224 +CONECT 222 223 583 +CONECT 223 584 +CONECT 224 585 +CONECT 225 226 226 227 +CONECT 227 228 586 +CONECT 228 229 232 587 +CONECT 229 230 231 588 +CONECT 230 589 590 591 +CONECT 231 592 +CONECT 232 233 233 234 +CONECT 234 235 238 +CONECT 235 236 593 594 +CONECT 236 237 595 596 +CONECT 237 238 597 598 +CONECT 238 239 599 +CONECT 239 240 240 241 +CONECT 241 242 600 +CONECT 242 243 248 601 +CONECT 243 244 602 603 +CONECT 244 245 604 605 +CONECT 245 246 606 607 +CONECT 246 247 608 609 +CONECT 247 610 611 +CONECT 248 249 249 250 +CONECT 250 251 612 +CONECT 251 252 255 613 +CONECT 252 253 254 614 +CONECT 253 615 616 617 +CONECT 254 618 +CONECT 255 256 256 257 +CONECT 257 619 +CONECT 258 259 260 620 +CONECT 259 621 622 623 +CONECT 260 624 625 626 +CONECT 261 262 627 628 +CONECT 262 263 264 629 +CONECT 263 630 631 632 +CONECT 264 633 634 635 +CONECT 265 266 636 637 +CONECT 266 267 271 271 +CONECT 267 268 268 638 +CONECT 268 269 639 +CONECT 269 270 270 272 +CONECT 270 271 640 +CONECT 271 641 +CONECT 272 642 +CONECT 273 274 643 644 +CONECT 274 275 276 645 +CONECT 275 646 647 648 +CONECT 276 649 650 651 +CONECT 277 652 653 654 +CONECT 278 279 655 656 +CONECT 279 280 657 658 +CONECT 280 281 281 282 +CONECT 282 659 +CONECT 283 284 285 660 +CONECT 284 661 662 663 +CONECT 285 664 665 666 +CONECT 286 287 667 668 +CONECT 287 288 289 669 +CONECT 288 670 671 672 +CONECT 289 673 674 675 +CONECT 290 291 676 677 +CONECT 291 292 292 295 +CONECT 292 293 678 +CONECT 293 294 679 +CONECT 294 295 295 680 +CONECT 296 297 681 682 +CONECT 297 683 +CONECT 298 299 684 +CONECT 299 300 300 301 +CONECT 301 302 306 685 +CONECT 302 303 686 687 +CONECT 303 304 305 688 +CONECT 304 689 690 691 +CONECT 305 692 693 694 +CONECT 306 307 695 +CONECT 307 308 308 309 +CONECT 309 310 316 696 +CONECT 310 311 697 698 +CONECT 311 312 312 315 +CONECT 312 313 699 +CONECT 313 314 700 +CONECT 314 315 315 701 +CONECT 316 317 702 +CONECT 317 318 318 319 +CONECT 319 320 325 703 +CONECT 320 321 704 705 +CONECT 321 322 706 707 +CONECT 322 323 323 324 +CONECT 324 708 709 +CONECT 325 326 710 +CONECT 326 327 327 328 +CONECT 328 329 333 711 +CONECT 329 330 712 713 +CONECT 330 331 331 332 +CONECT 332 714 715 +CONECT 333 334 716 +CONECT 334 335 335 336 +CONECT 336 337 340 717 +CONECT 337 338 339 718 +CONECT 338 719 720 721 +CONECT 339 722 723 724 +CONECT 340 341 725 +CONECT 341 342 342 343 +CONECT 343 344 351 726 +CONECT 344 345 727 728 +CONECT 345 346 346 350 +CONECT 346 347 729 +CONECT 347 348 348 730 +CONECT 348 349 731 +CONECT 349 350 350 732 +CONECT 350 733 +CONECT 351 734 735 +CONECT 352 353 353 354 +CONECT 354 355 736 +CONECT 355 356 365 737 +CONECT 356 357 357 358 +CONECT 358 359 738 +CONECT 359 360 363 739 +CONECT 360 361 361 362 +CONECT 362 740 +CONECT 363 364 741 742 +CONECT 364 743 +CONECT 365 366 367 744 +CONECT 366 745 746 747 +CONECT 367 748 +CONECT 368 369 749 +CONECT 369 370 370 371 +CONECT 371 372 377 750 +CONECT 372 373 751 752 +CONECT 373 374 753 754 +CONECT 374 375 375 376 +CONECT 376 755 756 +CONECT 377 378 757 +CONECT 378 379 379 380 +CONECT 380 381 386 758 +CONECT 381 382 759 760 +CONECT 382 383 761 762 +CONECT 383 384 384 385 +CONECT 385 763 +CONECT 386 387 764 +CONECT 387 388 388 389 +CONECT 389 390 393 765 +CONECT 390 391 392 766 +CONECT 391 767 768 769 +CONECT 392 770 771 772 +CONECT 393 394 773 +CONECT 394 395 395 396 +CONECT 396 397 401 774 +CONECT 397 398 399 775 +CONECT 398 776 777 778 +CONECT 399 400 779 780 +CONECT 400 781 782 783 +CONECT 401 402 784 +CONECT 402 403 403 404 +CONECT 404 405 785 786 +CONECT 405 787 788 +END diff --git a/structures_3d/PBGKTOXHQIOBKM-FHFVDXKLSA-N.sdf b/structures_3d/PBGKTOXHQIOBKM-FHFVDXKLSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bbd922db78fb34f4f82e6b3555335553d3fba2bd --- /dev/null +++ b/structures_3d/PBGKTOXHQIOBKM-FHFVDXKLSA-N.sdf @@ -0,0 +1,1592 @@ + + RDKit 3D + +788799 0 0 0 0 0 0 0 0999 V2000 + -15.1725 -9.4833 2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.0899 -8.6277 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.6085 -9.3376 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -17.1239 -9.5152 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.1191 -8.6357 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.5701 -8.8254 -1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0989 -9.9582 -1.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7828 -7.7230 -1.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4041 -7.9357 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7387 -6.7229 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2391 -6.5182 1.4625 S 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7226 -4.5200 1.6392 S 0 0 0 0 0 0 0 0 0 0 0 0 + -13.5099 -4.5506 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.4178 -4.5319 2.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.8528 -3.1163 3.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.1693 -2.8589 4.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 + -15.1966 -2.2559 1.9820 N 0 0 0 0 0 0 0 0 0 0 0 0 + -16.3374 -1.3554 2.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.0132 0.1201 2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.3201 0.5722 3.0017 S 0 0 0 0 0 0 0 0 0 0 0 0 + -13.3041 0.6585 1.2075 S 0 0 0 0 0 0 0 0 0 0 0 0 + -13.8140 2.2875 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.6187 3.5044 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3702 4.3135 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3401 4.2390 1.7053 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4273 5.0887 -0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5452 6.2344 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.0262 7.3242 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0796 7.2379 1.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1752 8.4027 0.8974 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3958 9.4161 1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0878 10.1931 2.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0960 11.4079 2.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9332 9.4508 2.1921 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7575 9.9670 2.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0954 11.2704 2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2046 11.8756 2.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4774 11.6024 1.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1847 12.8894 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7748 13.0674 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6142 13.8059 -1.1408 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7086 12.5030 0.5012 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3359 12.9156 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4272 12.6684 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8801 12.3315 2.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0832 12.9439 1.2439 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1543 12.7168 2.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1311 11.1843 2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3278 10.3997 1.5707 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9765 10.7540 3.4172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9987 9.3035 3.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6708 8.4748 2.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3475 7.3227 2.3184 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7756 9.0820 2.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3794 8.5604 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9040 8.7550 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5460 8.9490 -0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5339 8.6111 1.9639 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9477 9.0236 2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0233 8.0179 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0986 7.8402 2.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7798 7.5085 0.3767 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8424 6.8971 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0672 5.3890 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8225 4.9593 1.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6766 4.5921 -1.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3977 3.3452 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5508 2.0708 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6638 1.9972 0.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9288 0.9628 -1.1768 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8977 -0.4335 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9412 -1.3529 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5198 -3.0972 -1.8269 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8428 -4.2453 -0.2474 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3269 -5.0071 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0012 -6.2293 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2157 -7.4258 -0.4508 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9736 -7.8008 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2894 -7.1140 0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4681 -9.1631 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1557 -9.5497 -0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0196 -9.8663 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8983 -9.6442 2.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6213 -10.3567 1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9847 -11.2092 0.7403 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3110 -12.5491 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1883 -13.0463 1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5897 -13.4018 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2885 -12.8865 -0.8287 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1992 -12.0339 -1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1789 -11.4151 -2.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8687 -12.1022 -2.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7670 -12.5885 -1.8370 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4573 -11.9521 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5699 -10.9158 -2.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6590 -12.6823 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9147 -12.1030 -1.7058 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2444 -10.7831 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5382 -10.0258 -0.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4638 -10.2692 -2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5461 -11.2555 -2.3205 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2179 -11.6670 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8484 -11.4112 -0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5043 -12.4541 -1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5495 -11.5133 -1.8837 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7086 -11.0280 -3.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8975 -11.2639 -4.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0795 -10.4655 -3.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6124 -9.7813 -2.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5363 -8.4192 -2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8962 -7.6659 -2.8719 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9699 -11.6404 -3.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5216 -12.3373 -2.7834 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3273 -13.6101 -2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3802 -14.7124 -2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0872 -15.6185 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8691 -15.5265 -3.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0339 -9.7899 -3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0622 -10.8635 -4.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2142 -11.0198 -5.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3579 -12.1328 -6.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3425 -13.0674 -6.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1543 -12.8818 -5.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0239 -11.7793 -4.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5182 -14.1472 -7.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4931 -12.8064 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6800 -13.3918 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1425 -14.7435 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1386 -15.0977 -0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7371 -15.5225 1.4731 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1198 -12.9970 -3.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9296 -13.2317 -4.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4485 -13.7039 -6.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0149 -14.3133 -4.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4340 -14.8678 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8986 -15.0344 1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9424 -16.1792 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8709 -16.1810 2.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3757 -17.2854 0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6912 -9.2364 2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9296 -7.8980 1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3014 -7.4833 0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8992 -7.1305 2.1391 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4400 -9.0847 -2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3698 -10.4154 -2.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5178 -11.2294 -2.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4572 -12.4240 -3.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2493 -12.8187 -4.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1015 -12.0490 -4.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1660 -10.8416 -3.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1371 -13.9498 -4.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2706 -6.8145 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2613 -7.1521 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1636 -7.0869 1.9996 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2953 -7.4157 2.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7537 -6.2898 3.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7381 -5.1632 3.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2971 -4.6532 2.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0388 -5.0343 5.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0659 -8.7693 3.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6774 -9.2022 4.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1366 -9.5516 2.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3501 -0.9139 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9331 -1.4404 0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9196 -0.7306 -2.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2995 -1.1597 -2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2153 -0.2600 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4406 0.9220 -1.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6484 -0.8110 -0.1717 N 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4211 0.0113 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3974 -0.4714 2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9770 -1.8727 2.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0399 -2.1769 3.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3404 -1.6995 4.7342 O 0 0 0 0 0 0 0 0 0 0 0 0 + 17.0154 -3.0578 4.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8309 0.1044 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.4260 -0.8706 -0.3627 O 0 0 0 0 0 0 0 0 0 0 0 0 + 17.4109 1.3599 0.1556 N 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5900 1.5757 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.1992 1.7914 -2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3821 1.6431 -3.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.7388 0.1798 -3.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4962 -0.0542 -4.5493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8750 -1.3099 -4.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3506 -2.4296 -4.5819 N 0 0 0 0 0 0 0 0 0 0 0 0 + 21.9259 -1.2925 -5.7836 N 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3551 2.7726 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8667 3.6173 -0.9011 O 0 0 0 0 0 0 0 0 0 0 0 0 + 19.6044 2.7657 1.2154 N 0 0 0 0 0 0 0 0 0 0 0 0 + 20.2443 3.9633 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.6793 4.0824 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1082 5.1167 0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4085 2.9091 1.3011 N 0 0 0 0 0 0 0 0 0 0 0 0 + 23.5507 2.7253 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.1061 2.5117 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.9812 1.0576 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.7546 0.5836 -2.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.8690 -0.7834 -2.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.1692 -1.6934 -1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.3457 -1.2369 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.2401 0.1345 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.4473 1.5640 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.1789 0.8647 1.9041 O 0 0 0 0 0 0 0 0 0 0 0 0 + 25.5249 1.3496 0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 + 26.2308 0.0544 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2755 -0.0344 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2084 -1.2573 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9772 -2.3480 1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.7284 -3.4854 1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7170 -3.5580 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0614 -2.4321 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2985 -1.2906 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.8535 0.0748 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.1953 -0.9267 -2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.0880 1.3616 -1.9291 N 0 0 0 0 0 0 0 0 0 0 0 0 + 28.1923 1.5405 -2.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9655 2.8208 -3.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9135 3.0817 -4.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.5148 4.3376 -4.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3625 4.6433 -5.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6063 3.6723 -6.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0004 2.4209 -6.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.1579 2.1227 -5.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4168 3.9377 -8.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4198 1.6395 -1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2782 1.9138 -0.7557 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6639 1.3705 -2.4566 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8385 1.4283 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1124 1.1908 -2.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2605 -0.2994 -2.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0265 1.8906 -3.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9003 2.8599 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7083 3.8241 -1.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1364 3.0830 0.4251 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0670 3.8819 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3591 2.8989 2.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2445 1.6398 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5368 2.1689 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7460 1.2545 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9766 0.5962 0.3088 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6685 1.3272 2.3517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0183 0.7045 2.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5336 0.5226 3.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9073 -0.1235 3.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.3538 0.0085 5.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5760 -0.9043 6.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9419 -0.6392 7.6809 N 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9474 1.6285 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1680 1.5796 1.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3128 2.4761 0.5093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0261 3.4079 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1960 4.2095 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8509 4.7947 1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.4125 3.4673 0.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4400 2.6704 -1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2179 1.4928 -1.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9387 3.5001 -2.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5389 3.5656 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1906 2.2562 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6509 4.4436 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5450 7.1691 -1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6697 7.8526 -2.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9863 9.2634 -2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9736 7.0646 -2.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1681 9.4231 3.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2046 10.5049 3.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4992 10.1933 4.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4371 11.2071 4.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0874 12.5272 4.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8108 12.8551 3.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8876 11.8439 3.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0228 13.5050 4.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7276 9.1985 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6052 10.7325 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9176 11.1975 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9211 11.4956 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7340 9.0406 4.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1399 13.5218 2.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9216 15.0386 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1181 15.4940 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0015 16.0030 0.9208 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7376 15.2567 -0.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9109 12.2688 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 13.0509 -1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5332 10.7975 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4567 14.1509 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8470 14.2957 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9790 14.1047 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9653 15.6823 2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9235 10.0018 4.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9032 11.0048 4.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6801 12.3282 5.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9151 12.8313 5.6288 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8183 11.8177 5.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2329 10.7015 5.1095 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5421 10.4117 1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7938 11.2503 2.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.8266 4.3456 1.5164 N 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5511 4.7944 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.1797 4.5883 -0.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 + -16.8609 5.5292 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -17.9099 4.5557 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.1504 3.2242 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.2444 2.4492 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.5646 3.3958 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -17.4131 6.3188 -0.2983 N 0 0 0 0 0 0 0 0 0 0 0 0 + -18.1071 7.4710 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.0093 8.0286 1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 + -18.9851 8.0701 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.0650 8.9268 -2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.6730 9.6328 -3.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.9408 10.1671 -3.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.9251 10.8502 -4.5188 N 0 0 0 0 0 0 0 0 0 0 0 0 + -18.6793 10.6929 -5.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -17.8992 9.9634 -4.2826 N 0 0 0 0 0 0 0 0 0 0 0 0 + -20.0526 8.8779 -0.4848 N 0 0 0 0 0 0 0 0 0 0 0 0 + -21.0579 8.2103 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -20.8442 7.1206 0.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 + -22.4388 8.9470 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -22.5678 10.1795 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -22.1191 11.5409 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -20.6251 11.6480 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.8353 11.0961 1.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 + -20.1638 12.3901 -0.4674 N 0 0 0 0 0 0 0 0 0 0 0 0 + -22.9765 9.1344 -1.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 + -23.4224 8.0225 -1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -23.5755 6.9329 -1.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 + -23.5417 8.0855 -3.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 + -24.4393 6.8956 -3.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -25.8937 7.2338 -3.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -26.4267 8.1389 -4.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 + -26.5766 6.4309 -2.6389 N 0 0 0 0 0 0 0 0 0 0 0 0 + -23.9899 9.3113 -3.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 + -23.8944 10.5945 -3.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -22.9062 11.0116 -2.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 + -25.2076 11.3733 -3.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -25.3489 12.2757 -4.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -24.8789 11.6080 -6.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -26.8221 12.6696 -5.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -25.5807 11.9962 -2.3902 N 0 0 0 0 0 0 0 0 0 0 0 0 + -25.1592 13.2302 -1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -24.2519 13.8587 -2.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 + -25.9722 13.7609 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -27.4489 13.9995 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -27.7856 15.0722 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -29.1385 15.2351 -2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 + -29.5148 16.2298 -3.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -28.5611 17.0774 -3.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -27.2152 16.9109 -3.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -26.8390 15.9132 -2.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -25.3090 14.9144 -0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 + -17.2721 -1.3964 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.2295 -0.6143 0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 + -17.0442 -2.4204 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 + -18.0031 -2.6659 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -17.2876 -3.3422 -2.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -17.1354 -2.7426 -3.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 + -16.7773 -4.6298 -2.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 + -15.8397 -5.1292 -3.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.6507 -6.6535 -3.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.4857 -7.2827 -4.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5548 -7.2368 -1.8121 N 0 0 0 0 0 0 0 0 0 0 0 0 + -14.4547 -4.4720 -2.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.8350 -4.8724 -1.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 + -19.2238 -3.4514 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -20.5139 -3.0736 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.4527 -3.2560 0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 + -15.7218 -5.1337 2.1945 N 0 0 0 0 0 0 0 0 0 0 0 0 + -16.4655 -5.8120 3.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.9280 -6.2369 4.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 + -17.9931 -5.9944 2.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.2232 -6.4588 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.6835 -6.4765 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -20.3624 -7.7605 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -20.2544 -8.8002 0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 + -21.0418 -7.7298 2.4888 N 0 0 0 0 0 0 0 0 0 0 0 0 + -18.5395 -6.9439 3.7481 N 0 0 0 0 0 0 0 0 0 0 0 0 + -18.7966 -6.5608 5.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.5247 -5.4334 5.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 + -19.3201 -7.6913 5.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -20.1598 -7.1576 7.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -21.3399 -6.2604 6.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -22.5683 -7.0059 6.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -23.3966 -7.4944 7.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 + -22.7009 -7.0631 4.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 + -20.0203 -8.7309 5.1684 N 0 0 0 0 0 0 0 0 0 0 0 0 + -19.8788 -10.0539 5.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.1865 -10.4219 6.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 + -20.5977 -11.1078 4.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.5776 -12.0714 4.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.7056 -11.4166 2.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -20.2720 -13.2907 3.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -21.5241 -10.5423 3.6367 N 0 0 0 0 0 0 0 0 0 0 0 0 + -22.8437 -10.3536 4.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -23.1534 -10.3675 5.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 + -23.8601 -9.9742 2.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -23.7001 -10.7722 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -23.9483 -12.2739 1.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -24.6015 -10.1823 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -24.3050 -10.7766 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -25.2019 -10.0922 3.4478 N 0 0 0 0 0 0 0 0 0 0 0 0 + -25.6995 -9.0671 4.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -25.1541 -7.9628 4.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 + -26.9676 -9.4135 5.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -27.5081 -10.7541 4.7217 N 0 0 0 0 0 0 0 0 0 0 0 0 + -14.5240 -9.0626 2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.8339 -10.5112 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.1924 -9.5140 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -15.6107 -7.6834 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.0342 -8.3665 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -15.1927 -10.3567 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.6410 -8.5754 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.4138 -10.2417 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.4957 -9.8984 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -15.4752 -9.1973 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.2537 -6.8827 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4257 -8.7580 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8991 -5.8122 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6541 -6.8895 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7200 -3.7064 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7404 -5.4470 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.9730 -5.0483 3.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.3643 -1.7615 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.9455 -1.7524 3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.6735 0.4578 3.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.2624 0.7738 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.2598 2.4098 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.8668 2.1553 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.4310 3.2120 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.3337 5.1642 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5273 5.9209 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5526 6.6267 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3100 8.4155 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6155 8.8883 2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0938 8.4583 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9938 9.2055 2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3340 11.1570 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8477 12.8981 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8607 12.1410 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3686 14.0049 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7009 12.8178 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6366 12.9975 3.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9913 11.3550 4.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0417 8.9739 3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8762 10.0725 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2178 7.4748 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0810 8.0589 2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0685 9.9193 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9863 7.9151 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7715 7.3989 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7885 4.9577 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8977 3.1314 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6297 1.1100 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6310 -0.3965 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7450 -0.8881 -2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9678 -1.3816 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0632 -4.2167 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9545 -5.3113 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3875 -5.8658 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7581 -8.1465 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1894 -9.9290 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4567 -9.9048 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7847 -10.9952 2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4372 -10.7975 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2597 -13.3997 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4528 -13.0752 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6687 -11.0762 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7856 -13.5562 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6378 -13.6872 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5878 -12.6923 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8564 -9.4163 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1076 -11.2598 -3.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8438 -12.8701 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2704 -11.2877 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9531 -9.7450 -4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3853 -10.2495 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4065 -12.3687 -4.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8030 -11.3022 -4.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3152 -11.8304 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9359 -13.2345 -3.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3165 -14.0363 -2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5198 -14.2550 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4651 -16.4856 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2997 -15.0876 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0366 -15.9940 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6746 -16.0826 -3.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1003 -16.2332 -2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4095 -14.8725 -3.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7301 -8.9899 -3.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0509 -9.3057 -3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0308 -10.3100 -5.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2800 -12.2705 -6.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3440 -13.5947 -5.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1003 -11.6520 -4.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6942 -14.6638 -7.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6094 -13.4307 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2516 -11.8210 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4005 -13.4779 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5383 -12.7131 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2093 -16.3680 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5550 -15.3925 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5145 -13.9701 -3.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9445 -12.5480 -4.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3833 -12.2980 -5.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6152 -13.8754 -6.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1123 -12.9632 -6.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0024 -14.6446 -6.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4464 -14.9247 -5.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8573 -13.8693 -3.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4928 -15.0027 -3.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7832 -15.3726 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4039 -15.3689 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3622 -14.1456 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7136 -15.2061 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6479 -17.9288 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8559 -9.0771 3.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6370 -9.5482 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1393 -6.3299 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7545 -7.5940 2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6005 -8.4452 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3237 -8.5621 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4633 -10.9113 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3551 -13.0138 -3.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1685 -12.3625 -4.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2650 -10.2398 -3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0335 -14.2532 -5.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2856 -6.8552 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1428 -7.6572 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9342 -6.6973 4.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6791 -5.8192 3.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6942 -5.9082 5.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3108 -4.3103 5.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8821 -10.2350 3.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3062 -0.9526 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3797 -2.2192 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5793 -1.0235 -3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7837 -1.8142 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9797 1.0169 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3643 -0.4591 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9444 0.2403 2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.9990 -1.9180 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3661 -2.6404 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.9466 -3.1440 5.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7994 2.1515 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.2356 0.6976 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3962 1.1218 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.7944 2.7913 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.1182 2.1321 -4.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.2886 2.1406 -2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3326 -0.1498 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.8016 -0.4204 -3.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1965 0.6419 -4.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.5331 -2.2360 -3.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0244 -2.2708 -6.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.7905 -1.1585 -5.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.9423 2.2612 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.2541 3.9090 2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.6724 4.8403 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.9170 2.0682 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.1425 3.6351 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.8669 2.9851 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1828 3.0419 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.3679 1.2704 -3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.5397 -1.1481 -3.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.2595 -2.7635 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.8105 -1.9440 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.6394 0.4533 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.3869 1.7416 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.5165 -0.7669 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7622 -0.0212 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9071 0.8648 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.1312 -2.3456 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5297 -4.3991 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2217 -4.5287 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8578 -2.5210 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4772 -0.4835 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.1797 2.0430 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2687 0.6484 -3.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9901 3.6752 -2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.9438 2.8171 -4.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3144 5.1150 -4.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8084 5.6353 -6.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1920 1.6864 -7.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6705 1.1582 -5.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6997 4.8697 -7.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8431 1.3995 -3.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6944 0.6629 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0169 1.5537 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2719 -0.9078 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4323 -0.6588 -3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1837 -0.4931 -3.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8085 2.8198 -3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5579 4.6871 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3549 4.3274 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2849 3.3577 3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3411 2.6717 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8177 0.8641 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3384 1.2177 3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9109 2.8762 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7085 2.2100 2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9247 -0.2530 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7903 -0.0796 4.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5462 1.5022 4.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9023 -1.1793 3.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6787 0.3725 3.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 39.4279 -0.2176 5.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.2422 1.0584 5.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4985 -0.7617 6.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7949 -1.9490 6.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4390 -1.2836 8.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.6246 0.2944 7.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5690 1.9800 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2454 4.1185 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4378 5.0453 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.6074 4.0244 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7091 5.3274 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9952 5.4786 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 39.2042 2.6822 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0822 2.9063 -3.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1545 4.0799 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5481 1.6873 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0357 2.4479 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4821 1.6229 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4110 4.6964 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1722 3.9213 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2558 5.3789 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6783 7.8415 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2349 6.2454 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2740 7.9607 -3.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0848 9.8802 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4429 9.2494 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6998 9.7534 -2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6852 7.5936 -3.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4465 6.9458 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8131 6.0798 -3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2311 9.8334 4.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3845 8.5435 4.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7828 9.1659 4.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4385 10.9665 4.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5408 13.8935 3.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8877 12.1033 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5338 14.2931 4.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7171 8.7841 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2530 8.8677 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9620 11.0314 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9331 10.7327 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5174 10.9480 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7683 12.2869 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6249 11.2505 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7483 12.5819 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4021 11.2928 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8658 7.9687 5.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7311 9.5011 4.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1775 9.4532 5.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8426 13.3077 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6336 13.1883 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8891 15.5555 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4075 15.3709 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1371 15.6349 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7710 12.3017 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8724 14.1261 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8865 12.9117 -2.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8033 12.7173 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5671 10.2946 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5183 10.6814 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2224 10.2754 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2806 15.0280 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6996 14.2241 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9553 13.5559 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9515 14.2075 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9659 13.1095 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9358 14.8415 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1634 15.8519 3.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9234 15.7983 3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8969 16.4729 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9502 10.2131 4.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2299 9.0019 4.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7822 12.9291 5.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1286 13.7853 5.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8784 11.9596 5.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.4827 9.8902 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2985 11.0471 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9232 11.5637 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.9542 4.8407 2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.6055 6.2349 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.6267 4.2982 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.8710 5.0844 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.2400 2.6137 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.9041 2.1592 2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.5177 1.5397 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.1496 3.0552 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.3959 4.1069 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.7366 3.7566 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.8887 2.4395 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.4980 5.8625 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.4781 7.2830 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.2326 8.3150 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.6017 9.7037 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.7976 10.1662 -2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.6896 11.3839 -4.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.3905 11.1464 -6.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.6072 9.5342 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.0732 8.1925 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.6397 10.2866 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -22.0854 9.9690 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -22.3991 12.2973 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -22.6210 11.8108 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.1703 12.3886 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.7663 12.7448 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -22.6706 9.9538 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -22.5268 7.8885 -3.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.3239 6.6990 -4.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.1819 5.9689 -3.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -26.1586 5.5221 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -27.5824 6.4615 -2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.6963 9.1509 -4.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.9834 10.5969 -3.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.7447 13.1846 -4.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.3425 10.6221 -6.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.1505 12.2058 -7.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.7973 11.4778 -6.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -27.2917 12.9792 -4.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -27.4205 11.8364 -5.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -26.9353 13.5078 -5.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -26.2816 11.5051 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.9525 12.9495 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -27.8638 13.0546 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -28.0133 14.2252 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -29.9030 14.5916 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -30.5644 16.3595 -3.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -28.8584 17.8720 -4.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -26.4744 17.5738 -4.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.7808 15.8352 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.4697 15.1483 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.9109 15.7366 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.2323 -3.0065 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.3634 -1.6946 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.4617 -5.3351 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.2296 -4.8410 -4.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -15.3809 -6.6098 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7764 -4.7547 -3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.5512 -3.3806 -2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9053 -4.5928 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.0484 -4.5086 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.7535 -2.0085 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.4408 -3.2565 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.3793 -3.6306 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.7652 -2.3364 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.1925 -4.7440 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.4377 -5.0139 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.7687 -7.4468 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.6707 -5.8219 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.2435 -5.6111 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.7266 -6.4434 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.5222 -8.5977 2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.5578 -6.8978 2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.2236 -7.6073 3.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.4127 -8.1538 6.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.5063 -7.9942 7.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.4852 -6.5580 7.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.0759 -5.4863 6.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.6229 -5.6947 7.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.6309 -7.4182 4.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.8349 -8.4765 4.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.2098 -11.6915 5.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.9201 -12.4329 4.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.2838 -11.1197 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.2018 -10.5222 3.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.9311 -12.1095 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.1417 -13.6109 3.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.5843 -14.1324 3.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.6053 -13.1212 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.3684 -10.8906 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.6613 -8.9158 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -22.6657 -10.6553 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.4528 -12.6703 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.0200 -12.4983 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.5597 -12.8348 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.6602 -10.3249 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.4362 -9.0991 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.7338 -11.7817 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.2286 -10.8401 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.7361 -10.1508 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.4502 -11.0078 3.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -27.7232 -8.6659 4.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -26.7321 -9.3498 6.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -26.9165 -11.4645 5.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -27.5130 -10.8961 3.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 28 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 2 0 + 40 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 2 0 + 44 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 48 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 2 0 + 52 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 2 0 + 56 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 2 0 + 60 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 2 0 + 64 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 2 0 + 68 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 77 78 1 0 + 78 79 2 0 + 78 80 1 0 + 80 81 1 0 + 81 82 1 0 + 82 83 2 0 + 82 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 2 0 + 86 88 1 0 + 88 89 1 0 + 89 90 1 0 + 90 91 2 0 + 90 92 1 0 + 92 93 1 0 + 93 94 1 0 + 94 95 2 0 + 94 96 1 0 + 96 97 1 0 + 97 98 1 0 + 98 99 2 0 + 98100 1 0 +100101 1 0 +101102 1 0 +102103 2 0 +102104 1 0 +104105 1 0 +105106 1 0 +106107 2 0 +106108 1 0 +108109 1 0 +109110 1 0 +110111 2 0 +108112 1 0 +112113 1 0 +104114 1 0 +114115 1 0 +115116 1 0 +115117 1 0 +100118 1 0 +118119 1 0 +119120 1 0 +120121 2 0 +121122 1 0 +122123 2 0 +123124 1 0 +122125 1 0 + 96126 1 0 +126127 1 0 +127128 1 0 +128129 2 0 +128130 1 0 + 92131 1 0 +131132 1 0 +132133 1 0 +132134 1 0 + 88135 1 0 +135136 1 0 +136137 1 0 +137138 2 0 +137139 1 0 + 84140 1 0 +140141 1 0 +141142 2 0 +141143 1 0 + 80144 1 0 +144145 1 0 +145146 1 0 +146147 2 0 +147148 1 0 +148149 2 0 +149150 1 0 +148151 1 0 + 76152 1 0 +152153 2 0 +152154 1 0 +154155 1 0 +155156 1 0 +156157 1 0 +157158 2 0 +157159 1 0 +155160 1 0 +160161 2 0 +160162 1 0 + 71163 1 0 +163164 2 0 +163165 1 0 +165166 1 0 +166167 1 0 +167168 2 0 +167169 1 0 +169170 1 0 +170171 1 0 +171172 1 0 +172173 1 0 +173174 2 0 +173175 1 0 +170176 1 0 +176177 2 0 +176178 1 0 +178179 1 0 +179180 1 0 +180181 1 0 +181182 1 0 +182183 1 0 +183184 1 0 +184185 2 3 +184186 1 0 +179187 1 0 +187188 2 0 +187189 1 0 +189190 1 0 +190191 1 0 +191192 2 0 +191193 1 0 +193194 1 0 +194195 1 0 +195196 1 0 +196197 2 0 +197198 1 0 +198199 2 0 +199200 1 0 +200201 2 0 +194202 1 0 +202203 2 0 +202204 1 0 +204205 1 0 +205206 1 0 +206207 1 0 +207208 2 0 +208209 1 0 +209210 2 0 +210211 1 0 +211212 2 0 +205213 1 0 +213214 2 0 +213215 1 0 +215216 1 0 +216217 1 0 +217218 1 0 +218219 1 0 +219220 2 0 +220221 1 0 +221222 2 0 +222223 1 0 +221224 1 0 +216225 1 0 +225226 2 0 +225227 1 0 +227228 1 0 +228229 1 0 +229230 1 0 +229231 1 0 +228232 1 0 +232233 2 0 +232234 1 0 +234235 1 0 +235236 1 0 +236237 1 0 +237238 1 0 +238239 1 0 +239240 2 0 +239241 1 0 +241242 1 0 +242243 1 0 +243244 1 0 +244245 1 0 +245246 1 0 +246247 1 0 +242248 1 0 +248249 2 0 +248250 1 0 +250251 1 0 +251252 1 0 +252253 1 0 +252254 1 0 +251255 1 0 +255256 2 0 +255257 1 0 + 67258 1 0 +258259 1 0 +258260 1 0 + 63261 1 0 +261262 1 0 +262263 1 0 +262264 1 0 + 59265 1 0 +265266 1 0 +266267 1 0 +267268 2 0 +268269 1 0 +269270 2 0 +270271 1 0 +269272 1 0 + 55273 1 0 +273274 1 0 +274275 1 0 +274276 1 0 + 51277 1 0 + 47278 1 0 +278279 1 0 +279280 1 0 +280281 2 0 +280282 1 0 + 43283 1 0 +283284 1 0 +283285 1 0 + 39286 1 0 +286287 1 0 +287288 1 0 +287289 1 0 + 35290 1 0 +290291 1 0 +291292 2 0 +292293 1 0 +293294 1 0 +294295 2 0 + 31296 1 0 +296297 1 0 + 23298 1 0 +298299 1 0 +299300 2 0 +299301 1 0 +301302 1 0 +302303 1 0 +303304 1 0 +303305 1 0 +301306 1 0 +306307 1 0 +307308 2 0 +307309 1 0 +309310 1 0 +310311 1 0 +311312 2 0 +312313 1 0 +313314 1 0 +314315 2 0 +309316 1 0 +316317 1 0 +317318 2 0 +317319 1 0 +319320 1 0 +320321 1 0 +321322 1 0 +322323 2 0 +322324 1 0 +319325 1 0 +325326 1 0 +326327 2 0 +326328 1 0 +328329 1 0 +329330 1 0 +330331 2 0 +330332 1 0 +328333 1 0 +333334 1 0 +334335 2 0 +334336 1 0 +336337 1 0 +337338 1 0 +337339 1 0 +336340 1 0 +340341 1 0 +341342 2 0 +341343 1 0 +343344 1 0 +344345 1 0 +345346 2 0 +346347 1 0 +347348 2 0 +348349 1 0 +349350 2 0 +343351 1 0 + 18352 1 0 +352353 2 0 +352354 1 0 +354355 1 0 +355356 1 0 +356357 2 0 +356358 1 0 +358359 1 0 +359360 1 0 +360361 2 0 +360362 1 0 +359363 1 0 +363364 1 0 +355365 1 0 +365366 1 0 +365367 1 0 + 14368 1 0 +368369 1 0 +369370 2 0 +369371 1 0 +371372 1 0 +372373 1 0 +373374 1 0 +374375 2 0 +374376 1 0 +371377 1 0 +377378 1 0 +378379 2 0 +378380 1 0 +380381 1 0 +381382 1 0 +382383 1 0 +383384 2 0 +383385 1 0 +380386 1 0 +386387 1 0 +387388 2 0 +387389 1 0 +389390 1 0 +390391 1 0 +390392 1 0 +389393 1 0 +393394 1 0 +394395 2 0 +394396 1 0 +396397 1 0 +397398 1 0 +397399 1 0 +399400 1 0 +396401 1 0 +401402 1 0 +402403 2 0 +402404 1 0 +404405 1 0 +362 5 1 0 +110 9 1 0 +295291 1 0 +315311 1 0 +350345 1 0 +124119 2 0 +150145 2 0 +201196 1 0 +212207 1 0 +223218 2 0 +238234 1 0 +271266 2 0 + 1406 1 0 + 1407 1 0 + 1408 1 0 + 2409 1 0 + 2410 1 0 + 3411 1 0 + 4412 1 0 + 4413 1 0 + 4414 1 0 + 5415 1 0 + 8416 1 0 + 9417 1 0 + 10418 1 0 + 10419 1 0 + 13420 1 0 + 13421 1 0 + 14422 1 0 + 17423 1 0 + 18424 1 0 + 19425 1 0 + 19426 1 0 + 22427 1 0 + 22428 1 0 + 23429 1 0 + 26430 1 0 + 27431 1 0 + 27432 1 0 + 30433 1 0 + 31434 1 0 + 34435 1 0 + 35436 1 0 + 38437 1 0 + 39438 1 0 + 42439 1 0 + 43440 1 0 + 46441 1 0 + 47442 1 0 + 50443 1 0 + 51444 1 0 + 54445 1 0 + 55446 1 0 + 58447 1 0 + 59448 1 0 + 62449 1 0 + 63450 1 0 + 66451 1 0 + 67452 1 0 + 70453 1 0 + 71454 1 0 + 72455 1 0 + 72456 1 0 + 75457 1 0 + 75458 1 0 + 76459 1 0 + 77460 1 0 + 80461 1 0 + 81462 1 0 + 84463 1 0 + 85464 1 0 + 88465 1 0 + 89466 1 0 + 92467 1 0 + 93468 1 0 + 96469 1 0 + 97470 1 0 +100471 1 0 +101472 1 0 +104473 1 0 +105474 1 0 +108475 1 0 +109476 1 0 +112477 1 0 +112478 1 0 +113479 1 0 +114480 1 0 +114481 1 0 +115482 1 0 +116483 1 0 +116484 1 0 +116485 1 0 +117486 1 0 +117487 1 0 +117488 1 0 +118489 1 0 +118490 1 0 +120491 1 0 +121492 1 0 +123493 1 0 +124494 1 0 +125495 1 0 +126496 1 0 +126497 1 0 +127498 1 0 +127499 1 0 +130500 1 0 +130501 1 0 +131502 1 0 +131503 1 0 +132504 1 0 +133505 1 0 +133506 1 0 +133507 1 0 +134508 1 0 +134509 1 0 +134510 1 0 +135511 1 0 +135512 1 0 +136513 1 0 +136514 1 0 +139515 1 0 +140516 1 0 +140517 1 0 +143518 1 0 +143519 1 0 +144520 1 0 +144521 1 0 +146522 1 0 +147523 1 0 +149524 1 0 +150525 1 0 +151526 1 0 +154527 1 0 +155528 1 0 +156529 1 0 +156530 1 0 +159531 1 0 +159532 1 0 +162533 1 0 +165534 1 0 +166535 1 0 +166536 1 0 +169537 1 0 +170538 1 0 +171539 1 0 +171540 1 0 +172541 1 0 +172542 1 0 +175543 1 0 +178544 1 0 +179545 1 0 +180546 1 0 +180547 1 0 +181548 1 0 +181549 1 0 +182550 1 0 +182551 1 0 +183552 1 0 +185553 1 0 +186554 1 0 +186555 1 0 +189556 1 0 +190557 1 0 +190558 1 0 +193559 1 0 +194560 1 0 +195561 1 0 +195562 1 0 +197563 1 0 +198564 1 0 +199565 1 0 +200566 1 0 +201567 1 0 +204568 1 0 +205569 1 0 +206570 1 0 +206571 1 0 +208572 1 0 +209573 1 0 +210574 1 0 +211575 1 0 +212576 1 0 +215577 1 0 +216578 1 0 +217579 1 0 +217580 1 0 +219581 1 0 +220582 1 0 +222583 1 0 +223584 1 0 +224585 1 0 +227586 1 0 +228587 1 0 +229588 1 0 +230589 1 0 +230590 1 0 +230591 1 0 +231592 1 0 +235593 1 0 +235594 1 0 +236595 1 0 +236596 1 0 +237597 1 0 +237598 1 0 +238599 1 0 +241600 1 0 +242601 1 0 +243602 1 0 +243603 1 0 +244604 1 0 +244605 1 0 +245606 1 0 +245607 1 0 +246608 1 0 +246609 1 0 +247610 1 0 +247611 1 0 +250612 1 0 +251613 1 0 +252614 1 0 +253615 1 0 +253616 1 0 +253617 1 0 +254618 1 0 +257619 1 0 +258620 1 0 +259621 1 0 +259622 1 0 +259623 1 0 +260624 1 0 +260625 1 0 +260626 1 0 +261627 1 0 +261628 1 0 +262629 1 0 +263630 1 0 +263631 1 0 +263632 1 0 +264633 1 0 +264634 1 0 +264635 1 0 +265636 1 0 +265637 1 0 +267638 1 0 +268639 1 0 +270640 1 0 +271641 1 0 +272642 1 0 +273643 1 0 +273644 1 0 +274645 1 0 +275646 1 0 +275647 1 0 +275648 1 0 +276649 1 0 +276650 1 0 +276651 1 0 +277652 1 0 +277653 1 0 +277654 1 0 +278655 1 0 +278656 1 0 +279657 1 0 +279658 1 0 +282659 1 0 +283660 1 0 +284661 1 0 +284662 1 0 +284663 1 0 +285664 1 0 +285665 1 0 +285666 1 0 +286667 1 0 +286668 1 0 +287669 1 0 +288670 1 0 +288671 1 0 +288672 1 0 +289673 1 0 +289674 1 0 +289675 1 0 +290676 1 0 +290677 1 0 +292678 1 0 +293679 1 0 +294680 1 0 +296681 1 0 +296682 1 0 +297683 1 0 +298684 1 0 +301685 1 0 +302686 1 0 +302687 1 0 +303688 1 0 +304689 1 0 +304690 1 0 +304691 1 0 +305692 1 0 +305693 1 0 +305694 1 0 +306695 1 0 +309696 1 0 +310697 1 0 +310698 1 0 +312699 1 0 +313700 1 0 +314701 1 0 +316702 1 0 +319703 1 0 +320704 1 0 +320705 1 0 +321706 1 0 +321707 1 0 +324708 1 0 +324709 1 0 +325710 1 0 +328711 1 0 +329712 1 0 +329713 1 0 +332714 1 0 +332715 1 0 +333716 1 0 +336717 1 0 +337718 1 0 +338719 1 0 +338720 1 0 +338721 1 0 +339722 1 0 +339723 1 0 +339724 1 0 +340725 1 0 +343726 1 0 +344727 1 0 +344728 1 0 +346729 1 0 +347730 1 0 +348731 1 0 +349732 1 0 +350733 1 0 +351734 1 0 +351735 1 0 +354736 1 0 +355737 1 0 +358738 1 0 +359739 1 0 +362740 1 0 +363741 1 0 +363742 1 0 +364743 1 0 +365744 1 0 +366745 1 0 +366746 1 0 +366747 1 0 +367748 1 0 +368749 1 0 +371750 1 0 +372751 1 0 +372752 1 0 +373753 1 0 +373754 1 0 +376755 1 0 +376756 1 0 +377757 1 0 +380758 1 0 +381759 1 0 +381760 1 0 +382761 1 0 +382762 1 0 +385763 1 0 +386764 1 0 +389765 1 0 +390766 1 0 +391767 1 0 +391768 1 0 +391769 1 0 +392770 1 0 +392771 1 0 +392772 1 0 +393773 1 0 +396774 1 0 +397775 1 0 +398776 1 0 +398777 1 0 +398778 1 0 +399779 1 0 +399780 1 0 +400781 1 0 +400782 1 0 +400783 1 0 +401784 1 0 +404785 1 0 +404786 1 0 +405787 1 0 +405788 1 0 +M END diff --git a/structures_3d/PBGKTOXHQIOBKM-FHFVDXKLSA-N.xyz b/structures_3d/PBGKTOXHQIOBKM-FHFVDXKLSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bae8ce5eda37c29515cc0a6ab06de46222506b72 --- /dev/null +++ b/structures_3d/PBGKTOXHQIOBKM-FHFVDXKLSA-N.xyz @@ -0,0 +1,790 @@ +788 + +C -15.172517 -9.483301 2.106064 +C -15.089939 -8.627711 0.848757 +C -15.608516 -9.337557 -0.407674 +C -17.123852 -9.515221 -0.425338 +C -15.119099 -8.635655 -1.696597 +C -13.570093 -8.825424 -1.730578 +O -13.098856 -9.958219 -1.835708 +N -12.782801 -7.723036 -1.410985 +C -11.404056 -7.935741 -0.948894 +C -10.738724 -6.722878 -0.306705 +S -11.239052 -6.518234 1.462477 +S -11.722620 -4.520008 1.639231 +C -13.509901 -4.550602 1.338118 +C -14.417751 -4.531931 2.561345 +C -14.852830 -3.116271 3.033126 +O -15.169290 -2.858885 4.191179 +N -15.196583 -2.255897 1.981996 +C -16.337388 -1.355387 2.179448 +C -16.013207 0.120129 2.493419 +S -14.320092 0.572159 3.001730 +S -13.304130 0.658477 1.207509 +C -13.814013 2.287463 0.496805 +C -13.618696 3.504401 1.395766 +C -12.370238 4.313494 1.034628 +O -11.340129 4.238974 1.705318 +N -12.427266 5.088745 -0.106712 +C -11.545222 6.234354 -0.187011 +C -12.026155 7.324234 0.790697 +O -13.079585 7.237852 1.425566 +N -11.175189 8.402682 0.897442 +C -11.395781 9.416133 1.940873 +C -10.087827 10.193075 2.160818 +O -10.095951 11.407948 2.396862 +N -8.933228 9.450784 2.192144 +C -7.757473 9.967021 2.923899 +C -7.095415 11.270392 2.362122 +O -6.204595 11.875554 2.960256 +N -7.477403 11.602397 1.083855 +C -7.184661 12.889441 0.445011 +C -5.774762 13.067364 -0.166802 +O -5.614165 13.805890 -1.140833 +N -4.708556 12.503002 0.501217 +C -3.335937 12.915648 0.164767 +C -2.427241 12.668401 1.406257 +O -2.880070 12.331490 2.496174 +N -1.083213 12.943874 1.243854 +C -0.154278 12.716764 2.346601 +C 0.131131 11.184290 2.400310 +O -0.327849 10.399654 1.570693 +N 0.976468 10.753989 3.417202 +C 0.998733 9.303503 3.690197 +C 1.670772 8.474773 2.574795 +O 1.347528 7.322732 2.318383 +N 2.775602 9.082045 2.004748 +C 3.379357 8.560424 0.760561 +C 4.903980 8.754997 0.750962 +O 5.546025 8.948952 -0.281364 +N 5.533945 8.611107 1.963878 +C 6.947693 9.023632 2.147474 +C 8.023332 8.017902 1.641111 +O 9.098609 7.840168 2.221510 +N 7.779829 7.508483 0.376734 +C 8.842394 6.897123 -0.437313 +C 9.067152 5.389008 -0.044780 +O 8.822503 4.959319 1.073527 +N 9.676558 4.592081 -1.012442 +C 10.397656 3.345245 -0.712289 +C 9.550752 2.070842 -0.414371 +O 8.663834 1.997150 0.441324 +N 9.928799 0.962844 -1.176805 +C 9.897727 -0.433512 -0.627492 +C 8.941219 -1.352904 -1.403998 +S 9.519839 -3.097190 -1.826921 +S 8.842801 -4.245262 -0.247394 +C 10.326884 -5.007108 0.609788 +C 11.001236 -6.229302 -0.068593 +N 10.215701 -7.425826 -0.450817 +C 8.973616 -7.800824 0.011904 +O 8.289366 -7.114043 0.787004 +C 8.468121 -9.163066 -0.560178 +N 7.155718 -9.549679 -0.025907 +C 7.019563 -9.866328 1.310781 +O 7.898314 -9.644217 2.137447 +C 5.621272 -10.356729 1.740482 +N 4.984728 -11.209168 0.740257 +C 5.311018 -12.549087 0.676300 +O 6.188300 -13.046327 1.398160 +C 4.589705 -13.401817 -0.384506 +N 3.288523 -12.886512 -0.828712 +C 3.199175 -12.033883 -1.902817 +O 4.178882 -11.415086 -2.308960 +C 1.868740 -12.102167 -2.678697 +N 0.767021 -12.588498 -1.837018 +C -0.457301 -11.952146 -1.944072 +O -0.569923 -10.915767 -2.600973 +C -1.659033 -12.682259 -1.263661 +N -2.914723 -12.103033 -1.705849 +C -3.244426 -10.783108 -1.466500 +O -2.538155 -10.025751 -0.800702 +C -4.463827 -10.269183 -2.257243 +N -5.546083 -11.255492 -2.320494 +C -6.217925 -11.667012 -1.195766 +O -5.848430 -11.411245 -0.050270 +C -7.504332 -12.454109 -1.475941 +N -8.549539 -11.513328 -1.883745 +C -8.708573 -11.028042 -3.162692 +O -7.897503 -11.263922 -4.071969 +C -10.079501 -10.465482 -3.487039 +N -10.612437 -9.781250 -2.318993 +C -10.536279 -8.419157 -2.134704 +O -9.896213 -7.665915 -2.871886 +C -10.969925 -11.640426 -3.911097 +O -11.521599 -12.337334 -2.783425 +C -7.327266 -13.610079 -2.497235 +C -6.380196 -14.712385 -2.005627 +C -7.087163 -15.618550 -1.008985 +C -5.869128 -15.526507 -3.193036 +C -4.033933 -9.789915 -3.679137 +C -4.062152 -10.863524 -4.742151 +C -5.214226 -11.019828 -5.532320 +C -5.357877 -12.132762 -6.365438 +C -4.342457 -13.067391 -6.445918 +C -3.154290 -12.881811 -5.730415 +C -3.023924 -11.779256 -4.888314 +O -4.518204 -14.147201 -7.271438 +C -1.493083 -12.806376 0.254592 +C -2.679972 -13.391822 1.023696 +C -3.142491 -14.743468 0.515514 +O -3.138621 -15.097729 -0.645854 +N -3.737052 -15.522539 1.473070 +C 2.119845 -12.997024 -3.908801 +C 0.929585 -13.231749 -4.848740 +C 1.448485 -13.703910 -6.204419 +C -0.014934 -14.313253 -4.314680 +C 4.433957 -14.867781 0.054622 +C 3.898633 -15.034374 1.475458 +C 2.942368 -16.179169 1.586792 +O 1.870896 -16.180978 2.178948 +O 3.375689 -17.285404 0.937560 +C 4.691213 -9.236418 2.204183 +C 4.929564 -7.897997 1.540676 +O 4.301368 -7.483325 0.572537 +N 5.899247 -7.130547 2.139067 +C 8.439984 -9.084658 -2.098468 +C 8.369780 -10.415427 -2.792656 +C 9.517789 -11.229367 -2.929117 +C 9.457174 -12.423975 -3.654835 +C 8.249255 -12.818697 -4.228425 +C 7.101453 -12.049012 -4.074702 +C 7.165983 -10.841603 -3.364161 +O 8.137117 -13.949838 -4.997133 +C 12.270585 -6.814458 0.665432 +O 13.261314 -7.152054 -0.013700 +N 12.163573 -7.086889 1.999605 +C 13.295289 -7.415707 2.866907 +C 13.753710 -6.289772 3.842812 +C 12.738080 -5.163225 3.930240 +O 12.297122 -4.653187 2.902923 +N 12.038751 -5.034320 5.097259 +C 13.065937 -8.769265 3.594759 +O 13.677353 -9.202204 4.564772 +O 12.136621 -9.551618 2.970645 +C 11.350073 -0.913851 -0.739362 +O 11.933142 -1.440435 0.196527 +N 11.919578 -0.730579 -2.007190 +C 13.299500 -1.159705 -2.194536 +C 14.215283 -0.260035 -1.354295 +O 14.440583 0.922048 -1.619027 +N 14.648410 -0.810972 -0.171735 +C 15.421141 0.011338 0.725600 +C 15.397372 -0.471386 2.168442 +C 15.977014 -1.872698 2.383114 +C 16.039906 -2.176881 3.854481 +O 15.340420 -1.699498 4.734186 +O 17.015397 -3.057775 4.153252 +C 16.830938 0.104393 0.124519 +O 17.426009 -0.870569 -0.362733 +N 17.410906 1.359855 0.155641 +C 18.589983 1.575683 -0.680158 +C 18.199210 1.791398 -2.155499 +C 19.382058 1.643106 -3.124526 +C 19.738751 0.179830 -3.345204 +N 20.496246 -0.054232 -4.549311 +C 20.874978 -1.309859 -4.953701 +N 20.350639 -2.429596 -4.581918 +N 21.925893 -1.292513 -5.783560 +C 19.355117 2.772598 -0.146747 +O 19.866666 3.617327 -0.901054 +N 19.604395 2.765729 1.215412 +C 20.244291 3.963294 1.773711 +C 21.679317 4.082376 1.236394 +O 22.108216 5.116652 0.743638 +N 22.408508 2.909129 1.301093 +C 23.550683 2.725271 0.422223 +C 23.106138 2.511695 -1.060918 +C 22.981189 1.057583 -1.476736 +C 23.754628 0.583639 -2.545748 +C 23.868955 -0.783443 -2.777265 +C 23.169221 -1.693441 -1.981857 +C 22.345688 -1.236882 -0.953932 +C 22.240132 0.134543 -0.712847 +C 24.447309 1.563994 0.920587 +O 24.178875 0.864689 1.904123 +N 25.524920 1.349648 0.091282 +C 26.230832 0.054448 -0.024289 +C 27.275539 -0.034448 1.084845 +C 28.208428 -1.257307 1.039253 +C 27.977176 -2.347994 1.862271 +C 28.728382 -3.485435 1.800678 +C 29.716987 -3.557970 0.772213 +C 30.061385 -2.432100 0.003624 +C 29.298516 -1.290562 0.124300 +C 26.853473 0.074798 -1.453140 +O 27.195301 -0.926704 -2.075591 +N 27.087983 1.361593 -1.929104 +C 28.192284 1.540539 -2.889762 +C 27.965466 2.820824 -3.684108 +C 28.913526 3.081663 -4.824080 +C 29.514831 4.337562 -4.934911 +C 30.362471 4.643308 -5.997942 +C 30.606286 3.672302 -6.968728 +C 30.000355 2.420927 -6.887864 +C 29.157940 2.122742 -5.829552 +O 31.416819 3.937679 -8.031524 +C 29.419830 1.639494 -1.948661 +O 29.278221 1.913809 -0.755660 +N 30.663874 1.370541 -2.456596 +C 31.838473 1.428284 -1.542832 +C 33.112368 1.190755 -2.385772 +C 33.260528 -0.299395 -2.705617 +O 33.026530 1.890645 -3.640356 +C 31.900330 2.859905 -0.936371 +O 31.708333 3.824139 -1.680558 +N 32.136356 3.083009 0.425131 +C 31.066954 3.881899 1.030180 +C 30.359057 2.898927 2.008272 +C 31.244535 1.639840 2.035588 +C 32.536839 2.168904 1.482486 +C 33.745998 1.254499 1.323986 +O 33.976609 0.596250 0.308794 +N 34.668507 1.327218 2.351692 +C 36.018347 0.704548 2.229787 +C 36.533628 0.522626 3.672739 +C 37.907322 -0.123462 3.884869 +C 38.353774 0.008472 5.355713 +C 37.575959 -0.904330 6.296095 +N 37.941884 -0.639230 7.680931 +C 36.947448 1.628477 1.393272 +O 38.167961 1.579567 1.469195 +N 36.312756 2.476147 0.509315 +C 37.026059 3.407865 -0.375608 +C 38.196031 4.209457 0.247920 +C 37.850932 4.794658 1.617312 +O 39.412536 3.467331 0.368844 +C 37.440009 2.670439 -1.660172 +O 37.217922 1.492835 -1.916761 +O 37.938733 3.500054 -2.607322 +C 11.538885 3.565596 0.326693 +C 12.190576 2.256163 0.781265 +C 12.650904 4.443598 -0.276107 +C 8.544982 7.169062 -1.935748 +C 9.669727 7.852587 -2.759233 +C 9.986279 9.263401 -2.251352 +C 10.973633 7.064563 -2.870032 +C 7.168091 9.423108 3.618068 +C 8.204626 10.504907 3.812681 +C 9.499199 10.193337 4.269362 +C 10.437085 11.207076 4.456432 +C 10.087358 12.527218 4.212604 +C 8.810771 12.855107 3.744320 +C 7.887587 11.843854 3.544318 +O 11.022763 13.504955 4.474279 +C 2.727552 9.198534 -0.479983 +C 2.605202 10.732477 -0.480864 +C 1.917569 11.197530 -1.761406 +C 3.921141 11.495583 -0.328336 +C 1.734022 9.040642 4.990647 +C 1.139885 13.521836 2.136236 +C 0.921607 15.038621 2.073116 +C 0.118123 15.494025 0.892169 +O -1.001477 16.003015 0.920830 +O 0.737554 15.256653 -0.280719 +C -2.910932 12.268776 -1.172686 +C -1.807501 13.050924 -1.897541 +C -2.533218 10.797477 -1.030598 +C -7.456669 14.150946 1.286308 +C -8.846954 14.295720 1.910098 +C -9.978961 14.104717 0.904211 +C -8.965302 15.682292 2.544482 +C -7.923499 10.001818 4.464331 +C -8.903224 11.004774 4.972759 +C -8.680110 12.328158 5.324683 +N -9.915122 12.831348 5.628763 +C -10.818251 11.817673 5.479335 +N -10.232872 10.701534 5.109480 +C -12.542077 10.411726 1.647943 +O -12.793784 11.250332 2.780364 +N -14.826610 4.345604 1.516380 +C -15.551148 4.794428 0.427489 +O -15.179676 4.588293 -0.719865 +C -16.860920 5.529218 0.808561 +C -17.909856 4.555690 1.377613 +C -18.150401 3.224246 0.617218 +C -19.244436 2.449225 1.358010 +C -18.564641 3.395779 -0.849009 +N -17.413052 6.318825 -0.298348 +C -18.107109 7.470995 -0.019951 +O -18.009308 8.028624 1.080626 +C -18.985119 8.070105 -1.139632 +C -18.065000 8.926823 -2.020843 +C -18.673034 9.632773 -3.196935 +C -19.940781 10.167147 -3.337693 +N -19.925121 10.850240 -4.518845 +C -18.679256 10.692940 -5.061443 +N -17.899177 9.963408 -4.282580 +N -20.052588 8.877934 -0.484765 +C -21.057868 8.210281 0.198462 +O -20.844206 7.120580 0.737632 +C -22.438763 8.947010 0.322411 +C -22.567846 10.179467 1.224743 +C -22.119089 11.540866 0.691261 +C -20.625124 11.647993 0.558663 +O -19.835304 11.096058 1.318087 +N -20.163752 12.390114 -0.467376 +N -22.976495 9.134375 -1.026048 +C -23.422438 8.022486 -1.714935 +O -23.575517 6.932883 -1.135600 +C -23.541749 8.085459 -3.270200 +C -24.439275 6.895550 -3.698308 +C -25.893702 7.233823 -3.486274 +O -26.426723 8.138906 -4.156358 +N -26.576646 6.430902 -2.638877 +N -23.989942 9.311323 -3.973005 +C -23.894404 10.594506 -3.478661 +O -22.906168 11.011597 -2.868885 +C -25.207580 11.373345 -3.658308 +C -25.348940 12.275659 -4.890709 +C -24.878932 11.608015 -6.175503 +C -26.822107 12.669558 -5.056456 +N -25.580719 11.996223 -2.390219 +C -25.159237 13.230242 -1.949720 +O -24.251940 13.858700 -2.475094 +C -25.972240 13.760889 -0.743177 +C -27.448860 13.999496 -1.147041 +C -27.785567 15.072211 -2.167868 +C -29.138473 15.235108 -2.526233 +C -29.514760 16.229774 -3.432017 +C -28.561085 17.077421 -3.987747 +C -27.215151 16.910852 -3.662419 +C -26.839009 15.913248 -2.760089 +N -25.309008 14.914359 -0.093682 +C -17.272085 -1.396404 0.950064 +O -18.229524 -0.614302 0.819428 +N -17.044152 -2.420365 0.030773 +C -18.003127 -2.665944 -1.040413 +C -17.287634 -3.342187 -2.230438 +O -17.135423 -2.742553 -3.296423 +N -16.777334 -4.629849 -2.035194 +C -15.839692 -5.129230 -3.060027 +C -15.650659 -6.653524 -3.069539 +O -15.485692 -7.282669 -4.109148 +N -15.554806 -7.236796 -1.812121 +C -14.454676 -4.471954 -2.868835 +O -13.835014 -4.872442 -1.627279 +C -19.223834 -3.451375 -0.553460 +C -20.513915 -3.073646 -1.270628 +O -19.452749 -3.255981 0.849964 +N -15.721792 -5.133682 2.194547 +C -16.465512 -5.811968 3.145679 +O -15.928037 -6.236946 4.179385 +C -17.993117 -5.994434 2.804522 +C -18.223189 -6.458772 1.359420 +C -19.683484 -6.476490 0.928278 +C -20.362444 -7.760491 1.311384 +O -20.254413 -8.800207 0.682048 +N -21.041808 -7.729842 2.488822 +N -18.539538 -6.943865 3.748139 +C -18.796635 -6.560830 5.045679 +O -18.524740 -5.433354 5.449847 +C -19.320113 -7.691277 5.940122 +C -20.159788 -7.157618 7.112044 +C -21.339944 -6.260406 6.730847 +C -22.568267 -7.005885 6.293579 +O -23.396623 -7.494411 7.055049 +O -22.700864 -7.063103 4.956961 +N -20.020297 -8.730900 5.168377 +C -19.878783 -10.053949 5.539928 +O -19.186528 -10.421928 6.489086 +C -20.597677 -11.107826 4.644324 +C -19.577618 -12.071367 4.010548 +C -18.705553 -11.416596 2.945140 +C -20.271978 -13.290656 3.404643 +N -21.524120 -10.542284 3.636729 +C -22.843703 -10.353623 4.017492 +O -23.153365 -10.367489 5.206216 +C -23.860133 -9.974227 2.885963 +C -23.700075 -10.772154 1.582865 +C -23.948250 -12.273932 1.769287 +C -24.601469 -10.182330 0.496017 +C -24.304954 -10.776648 -0.871639 +N -25.201925 -10.092238 3.447752 +C -25.699490 -9.067052 4.218294 +O -25.154149 -7.962791 4.254605 +C -26.967610 -9.413466 5.019567 +N -27.508106 -10.754113 4.721718 +H -14.523969 -9.062620 2.893961 +H -14.833869 -10.511184 1.913830 +H -16.192372 -9.513979 2.499435 +H -15.610723 -7.683391 1.010304 +H -14.034214 -8.366543 0.750911 +H -15.192698 -10.356675 -0.394345 +H -17.640982 -8.575440 -0.650705 +H -17.413759 -10.241671 -1.197355 +H -17.495747 -9.898374 0.531708 +H -15.475173 -9.197269 -2.575920 +H -13.253684 -6.882717 -1.108808 +H -11.425691 -8.758016 -0.215172 +H -10.899095 -5.812244 -0.898841 +H -9.654084 -6.889493 -0.258515 +H -13.719982 -3.706423 0.674984 +H -13.740356 -5.446969 0.752732 +H -13.973034 -5.048255 3.406383 +H -14.364334 -1.761491 1.646360 +H -16.945525 -1.752379 3.015911 +H -16.673505 0.457772 3.303622 +H -16.262427 0.773842 1.640070 +H -13.259768 2.409752 -0.437292 +H -14.866786 2.155264 0.219467 +H -13.431022 3.211994 2.432429 +H -13.333664 5.164151 -0.581249 +H -10.527272 5.920871 0.069552 +H -11.552594 6.626656 -1.207360 +H -10.309962 8.415492 0.370759 +H -11.615531 8.888337 2.874803 +H -9.093828 8.458348 2.309419 +H -6.993839 9.205546 2.715206 +H -8.333993 11.157027 0.782378 +H -7.847748 12.898061 -0.426551 +H -4.860669 12.140954 1.443389 +H -3.368551 14.004929 0.038535 +H -0.700943 12.817782 0.323083 +H -0.636562 12.997485 3.290329 +H 0.991349 11.354996 4.234902 +H -0.041727 8.973902 3.773385 +H 2.876248 10.072542 2.193409 +H 3.217752 7.474752 0.720651 +H 5.081036 8.058878 2.678826 +H 7.068474 9.919254 1.523764 +H 6.986304 7.915135 -0.114318 +H 9.771524 7.398927 -0.155811 +H 9.788485 4.957662 -1.942839 +H 10.897722 3.131437 -1.666311 +H 10.629714 1.110010 -1.888301 +H 9.630967 -0.396529 0.438596 +H 8.745038 -0.888074 -2.382732 +H 7.967770 -1.381555 -0.884667 +H 11.063192 -4.216709 0.771678 +H 9.954498 -5.311299 1.593866 +H 11.387466 -5.865845 -1.033397 +H 10.758142 -8.146547 -0.914961 +H 9.189398 -9.929036 -0.228349 +H 6.456669 -9.904773 -0.670135 +H 5.784715 -10.995235 2.614437 +H 4.437244 -10.797523 -0.023518 +H 5.259707 -13.399708 -1.257536 +H 2.452826 -13.075209 -0.289056 +H 1.668728 -11.076214 -3.001546 +H 0.785603 -13.556164 -1.541724 +H -1.637812 -13.687160 -1.697008 +H -3.587794 -12.692324 -2.190498 +H -4.856447 -9.416300 -1.692905 +H -6.107645 -11.259769 -3.170880 +H -7.843767 -12.870066 -0.534103 +H -9.270426 -11.287675 -1.212324 +H -9.953096 -9.744965 -4.302533 +H -11.385319 -10.249488 -1.847663 +H -10.406509 -12.368696 -4.509773 +H -11.803022 -11.302185 -4.525648 +H -12.315233 -11.830376 -2.495822 +H -6.935911 -13.234519 -3.447742 +H -8.316467 -14.036264 -2.732602 +H -5.519756 -14.255028 -1.521962 +H -6.465076 -16.485644 -0.761961 +H -7.299705 -15.087624 -0.074857 +H -8.036612 -15.994031 -1.406371 +H -6.674588 -16.082613 -3.679295 +H -5.100272 -16.233192 -2.864416 +H -5.409536 -14.872474 -3.944780 +H -4.730058 -8.989905 -3.980948 +H -3.050934 -9.305683 -3.644890 +H -6.030753 -10.309998 -5.461521 +H -6.280043 -12.270486 -6.925162 +H -2.344022 -13.594699 -5.811107 +H -2.100281 -11.652009 -4.322061 +H -3.694226 -14.663810 -7.262874 +H -0.609386 -13.430682 0.454789 +H -1.251617 -11.820953 0.673498 +H -2.400549 -13.477866 2.080494 +H -3.538266 -12.713126 0.958196 +H -4.209261 -16.367952 1.167453 +H -3.555022 -15.392508 2.468657 +H 2.514455 -13.970066 -3.575246 +H 2.944508 -12.547974 -4.481091 +H 0.383281 -12.297977 -5.002914 +H 0.615157 -13.875434 -6.902888 +H 2.112271 -12.963186 -6.666601 +H 2.002409 -14.644616 -6.104731 +H -0.446354 -14.924739 -5.119007 +H -0.857260 -13.869344 -3.779680 +H 0.492777 -15.002737 -3.627619 +H 3.783222 -15.372565 -0.671289 +H 5.403878 -15.368908 -0.006721 +H 3.362246 -14.145628 1.809622 +H 4.713613 -15.206143 2.181237 +H 2.647921 -17.928846 1.032882 +H 4.855868 -9.077111 3.285558 +H 3.637040 -9.548222 2.120108 +H 6.139278 -6.329865 1.561896 +H 6.754482 -7.593950 2.430273 +H 7.600467 -8.445228 -2.411623 +H 9.323725 -8.562144 -2.489562 +H 10.463323 -10.911296 -2.502547 +H 10.355069 -13.013828 -3.773177 +H 6.168452 -12.362507 -4.520286 +H 6.264962 -10.239805 -3.283015 +H 9.033545 -14.253174 -5.208459 +H 11.285593 -6.855153 2.459509 +H 14.142750 -7.657194 2.197453 +H 13.934179 -6.697301 4.843961 +H 14.679122 -5.819205 3.489106 +H 11.694162 -5.908204 5.537824 +H 11.310809 -4.310342 5.042999 +H 11.882111 -10.234968 3.619119 +H 11.306236 -0.952630 -2.772301 +H 13.379663 -2.219151 -1.931671 +H 13.579305 -1.023496 -3.249789 +H 14.783719 -1.814214 -0.138412 +H 14.979746 1.016890 0.714539 +H 14.364279 -0.459117 2.529592 +H 15.944419 0.240259 2.795355 +H 16.998959 -1.917951 1.980699 +H 15.366142 -2.640371 1.893557 +H 16.946637 -3.144046 5.128323 +H 16.799369 2.151542 0.271083 +H 19.235563 0.697640 -0.604966 +H 17.396207 1.121798 -2.455989 +H 17.794411 2.791347 -2.283275 +H 19.118218 2.132108 -4.075832 +H 20.288598 2.140593 -2.752944 +H 20.332637 -0.149788 -2.468182 +H 18.801599 -0.420404 -3.357435 +H 21.196529 0.641880 -4.776496 +H 19.533108 -2.235984 -3.981783 +H 22.024410 -2.270809 -6.086649 +H 22.790474 -1.158476 -5.229511 +H 18.942312 2.261242 1.792301 +H 20.254142 3.909032 2.864490 +H 19.672401 4.840288 1.440349 +H 21.917017 2.068198 1.589149 +H 24.142530 3.635147 0.484531 +H 23.866943 2.985102 -1.697193 +H 22.182837 3.041850 -1.314191 +H 24.367878 1.270383 -3.126746 +H 24.539726 -1.148096 -3.549627 +H 23.259499 -2.763490 -2.170361 +H 21.810500 -1.944023 -0.329494 +H 21.639438 0.453313 0.132972 +H 25.386875 1.741568 -0.829040 +H 25.516476 -0.766858 0.010610 +H 26.762196 -0.021219 2.060527 +H 27.907122 0.864835 1.091980 +H 27.131232 -2.345629 2.556449 +H 28.529675 -4.399149 2.378853 +H 30.221731 -4.528727 0.579822 +H 30.857850 -2.520990 -0.743637 +H 29.477165 -0.483534 -0.603645 +H 27.179706 2.042964 -1.168813 +H 28.268728 0.648366 -3.526226 +H 27.990114 3.675219 -2.988848 +H 26.943753 2.817116 -4.093413 +H 29.314450 5.114981 -4.186702 +H 30.808402 5.635328 -6.052212 +H 30.191975 1.686396 -7.666377 +H 28.670528 1.158174 -5.801419 +H 31.699670 4.869687 -7.969497 +H 30.843071 1.399525 -3.458910 +H 31.694382 0.662889 -0.766951 +H 34.016852 1.553719 -1.887569 +H 33.271933 -0.907784 -1.792990 +H 32.432285 -0.658833 -3.334873 +H 34.183660 -0.493140 -3.269527 +H 32.808490 2.819815 -3.429109 +H 31.557937 4.687112 1.581401 +H 30.354859 4.327357 0.319438 +H 30.284862 3.357703 3.001508 +H 29.341131 2.671688 1.667751 +H 30.817695 0.864083 1.396703 +H 31.338424 1.217669 3.042873 +H 32.910893 2.876174 2.248667 +H 34.708480 2.209966 2.834854 +H 35.924707 -0.252986 1.720776 +H 35.790330 -0.079641 4.210897 +H 36.546224 1.502181 4.167425 +H 37.902318 -1.179272 3.579975 +H 38.678745 0.372540 3.290355 +H 39.427948 -0.217631 5.424990 +H 38.242213 1.058430 5.661837 +H 36.498529 -0.761732 6.191220 +H 37.794932 -1.948977 6.055486 +H 37.439003 -1.283561 8.289939 +H 37.624636 0.294431 7.942051 +H 35.568970 1.979981 0.014357 +H 36.245417 4.118482 -0.682980 +H 38.437770 5.045251 -0.417168 +H 37.607363 4.024425 2.363778 +H 38.709127 5.327364 2.031243 +H 36.995165 5.478622 1.570135 +H 39.204212 2.682195 0.907057 +H 38.082185 2.906319 -3.375802 +H 11.154539 4.079886 1.220656 +H 12.548068 1.687257 -0.078622 +H 13.035738 2.447867 1.456463 +H 11.482123 1.622852 1.319007 +H 13.410964 4.696380 0.475485 +H 13.172152 3.921321 -1.091675 +H 12.255806 5.378893 -0.674898 +H 7.678332 7.841489 -2.027348 +H 8.234899 6.245392 -2.436030 +H 9.274036 7.960653 -3.779618 +H 9.084814 9.880162 -2.212673 +H 10.442862 9.249428 -1.257907 +H 10.699799 9.753392 -2.928625 +H 11.685174 7.593578 -3.512985 +H 11.446508 6.945841 -1.894065 +H 10.813110 6.079780 -3.314096 +H 6.231053 9.833418 4.036791 +H 7.384528 8.543519 4.243259 +H 9.782797 9.165926 4.467068 +H 11.438548 10.966474 4.815905 +H 8.540839 13.893462 3.534080 +H 6.887698 12.103259 3.172971 +H 10.533846 14.293082 4.739676 +H 1.717075 8.784104 -0.569706 +H 3.252957 8.867683 -1.382041 +H 1.961952 11.031355 0.348357 +H 0.933080 10.732749 -1.872550 +H 2.517379 10.948031 -2.650040 +H 1.768293 12.286937 -1.750795 +H 4.624878 11.250517 -1.129191 +H 3.748349 12.581902 -0.353399 +H 4.402078 11.292757 0.632597 +H 1.865761 7.968748 5.166336 +H 2.731127 9.501108 4.995708 +H 1.177457 9.453183 5.843188 +H 1.842593 13.307740 2.955389 +H 1.633580 13.188302 1.218217 +H 1.889064 15.555512 2.048715 +H 0.407541 15.370858 2.977204 +H 0.137100 15.634850 -0.956955 +H -3.770992 12.301735 -1.855467 +H -1.872373 14.126054 -1.697823 +H -1.886528 12.911690 -2.980841 +H -0.803343 12.717318 -1.621683 +H -2.567082 10.294564 -2.004175 +H -1.518280 10.681431 -0.637690 +H -3.222405 10.275440 -0.359364 +H -7.280597 15.028014 0.646302 +H -6.699623 14.224063 2.079777 +H -8.955344 13.555881 2.704889 +H -10.951531 14.207458 1.400952 +H -9.965898 13.109465 0.452864 +H -9.935848 14.841476 0.099684 +H -8.163357 15.851917 3.271568 +H -9.923356 15.798255 3.057158 +H -8.896909 16.472916 1.788186 +H -6.950199 10.213132 4.921792 +H -8.229926 9.001875 4.820380 +H -7.782158 12.929145 5.337450 +H -10.128572 13.785290 5.883784 +H -11.878419 11.959569 5.648715 +H -13.482734 9.890214 1.424732 +H -12.298541 11.047130 0.787283 +H -11.923237 11.563685 3.111687 +H -14.954224 4.840690 2.386600 +H -16.605462 6.234941 1.607064 +H -17.626686 4.298241 2.408018 +H -18.871014 5.084390 1.461601 +H -17.240007 2.613707 0.642825 +H -18.904143 2.159153 2.355702 +H -19.517724 1.539673 0.823216 +H -20.149554 3.055178 1.470670 +H -19.395874 4.106884 -0.942287 +H -17.736634 3.756648 -1.453401 +H -18.888738 2.439465 -1.276508 +H -17.497990 5.862528 -1.197867 +H -19.478092 7.282986 -1.713814 +H -17.232638 8.314962 -2.393712 +H -17.601724 9.703735 -1.395832 +H -20.797602 10.166191 -2.700317 +H -20.689636 11.383902 -4.923400 +H -18.390475 11.146365 -6.000808 +H -19.607246 9.534191 0.174510 +H -23.073234 8.192529 0.802476 +H -23.639731 10.286583 1.441059 +H -22.085424 9.969021 2.189727 +H -22.399134 12.297300 1.427466 +H -22.620994 11.810775 -0.235926 +H -19.170251 12.388565 -0.650361 +H -20.766305 12.744824 -1.206450 +H -22.670615 9.953814 -1.570958 +H -22.526814 7.888525 -3.651078 +H -24.323944 6.699008 -4.777112 +H -24.181950 5.968906 -3.170869 +H -26.158616 5.522132 -2.437313 +H -27.582362 6.461488 -2.710884 +H -24.696295 9.150923 -4.706363 +H -25.983441 10.596853 -3.761039 +H -24.744684 13.184635 -4.752421 +H -25.342459 10.622057 -6.308208 +H -25.150482 12.205753 -7.047679 +H -23.797302 11.477770 -6.178752 +H -27.291658 12.979203 -4.119982 +H -27.420548 11.836396 -5.454575 +H -26.935293 13.507796 -5.748095 +H -26.281554 11.505130 -1.854921 +H -25.952521 12.949464 0.005844 +H -27.863850 13.054592 -1.532057 +H -28.013328 14.225207 -0.235235 +H -29.903034 14.591602 -2.102002 +H -30.564390 16.359517 -3.692811 +H -28.858370 17.872001 -4.677131 +H -26.474377 17.573753 -4.086169 +H -25.780776 15.835152 -2.548817 +H -24.469660 15.148349 -0.629865 +H -25.910876 15.736561 -0.130287 +H -16.232316 -3.006540 0.170683 +H -18.363357 -1.694598 -1.400101 +H -17.461700 -5.335066 -1.733397 +H -16.229627 -4.840957 -4.052196 +H -15.380907 -6.609772 -1.030151 +H -13.776413 -4.754656 -3.691179 +H -14.551199 -3.380647 -2.840946 +H -12.905308 -4.592773 -1.712352 +H -19.048428 -4.508575 -0.705408 +H -20.753539 -2.008473 -1.109040 +H -20.440834 -3.256460 -2.342826 +H -21.379343 -3.630650 -0.881564 +H -19.765194 -2.336379 0.948654 +H -16.192543 -4.743960 1.383355 +H -18.437680 -5.013898 2.973736 +H -17.768725 -7.446840 1.266882 +H -17.670695 -5.821917 0.670221 +H -20.243491 -5.611053 1.292763 +H -19.726592 -6.443412 -0.166666 +H -21.522203 -8.597697 2.666209 +H -21.557786 -6.897780 2.769336 +H -19.223596 -7.607305 3.422539 +H -18.412721 -8.153787 6.361827 +H -20.506341 -7.994191 7.732394 +H -19.485175 -6.558018 7.749845 +H -21.075901 -5.486313 6.005327 +H -21.622931 -5.694746 7.625456 +H -23.630857 -7.418235 4.860513 +H -20.834904 -8.476512 4.627728 +H -21.209817 -11.691545 5.345250 +H -18.920130 -12.432851 4.808310 +H -19.283781 -11.119666 2.062747 +H -18.201757 -10.522163 3.319516 +H -17.931057 -12.109535 2.599311 +H -21.141685 -13.610887 3.985437 +H -19.584350 -14.132370 3.359425 +H -20.605279 -13.121184 2.375047 +H -21.368423 -10.890553 2.698592 +H -23.661319 -8.915801 2.676571 +H -22.665690 -10.655332 1.234159 +H -23.452813 -12.670328 2.661576 +H -25.020000 -12.498284 1.852818 +H -23.559692 -12.834834 0.909464 +H -25.660240 -10.324880 0.745133 +H -24.436186 -9.099066 0.445235 +H -24.733832 -11.781674 -0.962364 +H -23.228630 -10.840139 -1.054707 +H -24.736118 -10.150791 -1.662621 +H -25.450204 -11.007826 3.789434 +H -27.723182 -8.665891 4.776258 +H -26.732055 -9.349840 6.089683 +H -26.916538 -11.464509 5.149262 +H -27.512974 -10.896122 3.712379 diff --git a/structures_3d/PBGKTOXHQIOBKM-UHFFFAOYSA-N.pdb b/structures_3d/PBGKTOXHQIOBKM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1a5aee20e513037a58d56f37f4e8caae35de1f54 --- /dev/null +++ b/structures_3d/PBGKTOXHQIOBKM-UHFFFAOYSA-N.pdb @@ -0,0 +1,1131 @@ +HETATM 1 C1 UNL 1 -15.173 -9.483 2.106 1.00 0.00 C +HETATM 2 C2 UNL 1 -15.090 -8.628 0.849 1.00 0.00 C +HETATM 3 C3 UNL 1 -15.609 -9.338 -0.408 1.00 0.00 C +HETATM 4 C4 UNL 1 -17.124 -9.515 -0.425 1.00 0.00 C +HETATM 5 C5 UNL 1 -15.119 -8.636 -1.697 1.00 0.00 C +HETATM 6 C6 UNL 1 -13.570 -8.825 -1.731 1.00 0.00 C +HETATM 7 O1 UNL 1 -13.099 -9.958 -1.836 1.00 0.00 O +HETATM 8 N1 UNL 1 -12.783 -7.723 -1.411 1.00 0.00 N +HETATM 9 C7 UNL 1 -11.404 -7.936 -0.949 1.00 0.00 C +HETATM 10 C8 UNL 1 -10.739 -6.723 -0.307 1.00 0.00 C +HETATM 11 S1 UNL 1 -11.239 -6.518 1.462 1.00 0.00 S +HETATM 12 S2 UNL 1 -11.723 -4.520 1.639 1.00 0.00 S +HETATM 13 C9 UNL 1 -13.510 -4.551 1.338 1.00 0.00 C +HETATM 14 C10 UNL 1 -14.418 -4.532 2.561 1.00 0.00 C +HETATM 15 C11 UNL 1 -14.853 -3.116 3.033 1.00 0.00 C +HETATM 16 O2 UNL 1 -15.169 -2.859 4.191 1.00 0.00 O +HETATM 17 N2 UNL 1 -15.197 -2.256 1.982 1.00 0.00 N +HETATM 18 C12 UNL 1 -16.337 -1.355 2.179 1.00 0.00 C +HETATM 19 C13 UNL 1 -16.013 0.120 2.493 1.00 0.00 C +HETATM 20 S3 UNL 1 -14.320 0.572 3.002 1.00 0.00 S +HETATM 21 S4 UNL 1 -13.304 0.658 1.208 1.00 0.00 S +HETATM 22 C14 UNL 1 -13.814 2.287 0.497 1.00 0.00 C +HETATM 23 C15 UNL 1 -13.619 3.504 1.396 1.00 0.00 C +HETATM 24 C16 UNL 1 -12.370 4.313 1.035 1.00 0.00 C +HETATM 25 O3 UNL 1 -11.340 4.239 1.705 1.00 0.00 O +HETATM 26 N3 UNL 1 -12.427 5.089 -0.107 1.00 0.00 N +HETATM 27 C17 UNL 1 -11.545 6.234 -0.187 1.00 0.00 C +HETATM 28 C18 UNL 1 -12.026 7.324 0.791 1.00 0.00 C +HETATM 29 O4 UNL 1 -13.080 7.238 1.426 1.00 0.00 O +HETATM 30 N4 UNL 1 -11.175 8.403 0.897 1.00 0.00 N +HETATM 31 C19 UNL 1 -11.396 9.416 1.941 1.00 0.00 C +HETATM 32 C20 UNL 1 -10.088 10.193 2.161 1.00 0.00 C +HETATM 33 O5 UNL 1 -10.096 11.408 2.397 1.00 0.00 O +HETATM 34 N5 UNL 1 -8.933 9.451 2.192 1.00 0.00 N +HETATM 35 C21 UNL 1 -7.757 9.967 2.924 1.00 0.00 C +HETATM 36 C22 UNL 1 -7.095 11.270 2.362 1.00 0.00 C +HETATM 37 O6 UNL 1 -6.205 11.876 2.960 1.00 0.00 O +HETATM 38 N6 UNL 1 -7.477 11.602 1.084 1.00 0.00 N +HETATM 39 C23 UNL 1 -7.185 12.889 0.445 1.00 0.00 C +HETATM 40 C24 UNL 1 -5.775 13.067 -0.167 1.00 0.00 C +HETATM 41 O7 UNL 1 -5.614 13.806 -1.141 1.00 0.00 O +HETATM 42 N7 UNL 1 -4.709 12.503 0.501 1.00 0.00 N +HETATM 43 C25 UNL 1 -3.336 12.916 0.165 1.00 0.00 C +HETATM 44 C26 UNL 1 -2.427 12.668 1.406 1.00 0.00 C +HETATM 45 O8 UNL 1 -2.880 12.331 2.496 1.00 0.00 O +HETATM 46 N8 UNL 1 -1.083 12.944 1.244 1.00 0.00 N +HETATM 47 C27 UNL 1 -0.154 12.717 2.347 1.00 0.00 C +HETATM 48 C28 UNL 1 0.131 11.184 2.400 1.00 0.00 C +HETATM 49 O9 UNL 1 -0.328 10.400 1.571 1.00 0.00 O +HETATM 50 N9 UNL 1 0.976 10.754 3.417 1.00 0.00 N +HETATM 51 C29 UNL 1 0.999 9.304 3.690 1.00 0.00 C +HETATM 52 C30 UNL 1 1.671 8.475 2.575 1.00 0.00 C +HETATM 53 O10 UNL 1 1.348 7.323 2.318 1.00 0.00 O +HETATM 54 N10 UNL 1 2.776 9.082 2.005 1.00 0.00 N +HETATM 55 C31 UNL 1 3.379 8.560 0.761 1.00 0.00 C +HETATM 56 C32 UNL 1 4.904 8.755 0.751 1.00 0.00 C +HETATM 57 O11 UNL 1 5.546 8.949 -0.281 1.00 0.00 O +HETATM 58 N11 UNL 1 5.534 8.611 1.964 1.00 0.00 N +HETATM 59 C33 UNL 1 6.948 9.024 2.147 1.00 0.00 C +HETATM 60 C34 UNL 1 8.023 8.018 1.641 1.00 0.00 C +HETATM 61 O12 UNL 1 9.099 7.840 2.222 1.00 0.00 O +HETATM 62 N12 UNL 1 7.780 7.508 0.377 1.00 0.00 N +HETATM 63 C35 UNL 1 8.842 6.897 -0.437 1.00 0.00 C +HETATM 64 C36 UNL 1 9.067 5.389 -0.045 1.00 0.00 C +HETATM 65 O13 UNL 1 8.823 4.959 1.074 1.00 0.00 O +HETATM 66 N13 UNL 1 9.677 4.592 -1.012 1.00 0.00 N +HETATM 67 C37 UNL 1 10.398 3.345 -0.712 1.00 0.00 C +HETATM 68 C38 UNL 1 9.551 2.071 -0.414 1.00 0.00 C +HETATM 69 O14 UNL 1 8.664 1.997 0.441 1.00 0.00 O +HETATM 70 N14 UNL 1 9.929 0.963 -1.177 1.00 0.00 N +HETATM 71 C39 UNL 1 9.898 -0.434 -0.627 1.00 0.00 C +HETATM 72 C40 UNL 1 8.941 -1.353 -1.404 1.00 0.00 C +HETATM 73 S5 UNL 1 9.520 -3.097 -1.827 1.00 0.00 S +HETATM 74 S6 UNL 1 8.843 -4.245 -0.247 1.00 0.00 S +HETATM 75 C41 UNL 1 10.327 -5.007 0.610 1.00 0.00 C +HETATM 76 C42 UNL 1 11.001 -6.229 -0.069 1.00 0.00 C +HETATM 77 N15 UNL 1 10.216 -7.426 -0.451 1.00 0.00 N +HETATM 78 C43 UNL 1 8.974 -7.801 0.012 1.00 0.00 C +HETATM 79 O15 UNL 1 8.289 -7.114 0.787 1.00 0.00 O +HETATM 80 C44 UNL 1 8.468 -9.163 -0.560 1.00 0.00 C +HETATM 81 N16 UNL 1 7.156 -9.550 -0.026 1.00 0.00 N +HETATM 82 C45 UNL 1 7.020 -9.866 1.311 1.00 0.00 C +HETATM 83 O16 UNL 1 7.898 -9.644 2.137 1.00 0.00 O +HETATM 84 C46 UNL 1 5.621 -10.357 1.740 1.00 0.00 C +HETATM 85 N17 UNL 1 4.985 -11.209 0.740 1.00 0.00 N +HETATM 86 C47 UNL 1 5.311 -12.549 0.676 1.00 0.00 C +HETATM 87 O17 UNL 1 6.188 -13.046 1.398 1.00 0.00 O +HETATM 88 C48 UNL 1 4.590 -13.402 -0.385 1.00 0.00 C +HETATM 89 N18 UNL 1 3.289 -12.887 -0.829 1.00 0.00 N +HETATM 90 C49 UNL 1 3.199 -12.034 -1.903 1.00 0.00 C +HETATM 91 O18 UNL 1 4.179 -11.415 -2.309 1.00 0.00 O +HETATM 92 C50 UNL 1 1.869 -12.102 -2.679 1.00 0.00 C +HETATM 93 N19 UNL 1 0.767 -12.588 -1.837 1.00 0.00 N +HETATM 94 C51 UNL 1 -0.457 -11.952 -1.944 1.00 0.00 C +HETATM 95 O19 UNL 1 -0.570 -10.916 -2.601 1.00 0.00 O +HETATM 96 C52 UNL 1 -1.659 -12.682 -1.264 1.00 0.00 C +HETATM 97 N20 UNL 1 -2.915 -12.103 -1.706 1.00 0.00 N +HETATM 98 C53 UNL 1 -3.244 -10.783 -1.466 1.00 0.00 C +HETATM 99 O20 UNL 1 -2.538 -10.026 -0.801 1.00 0.00 O +HETATM 100 C54 UNL 1 -4.464 -10.269 -2.257 1.00 0.00 C +HETATM 101 N21 UNL 1 -5.546 -11.255 -2.320 1.00 0.00 N +HETATM 102 C55 UNL 1 -6.218 -11.667 -1.196 1.00 0.00 C +HETATM 103 O21 UNL 1 -5.848 -11.411 -0.050 1.00 0.00 O +HETATM 104 C56 UNL 1 -7.504 -12.454 -1.476 1.00 0.00 C +HETATM 105 N22 UNL 1 -8.550 -11.513 -1.884 1.00 0.00 N +HETATM 106 C57 UNL 1 -8.709 -11.028 -3.163 1.00 0.00 C +HETATM 107 O22 UNL 1 -7.898 -11.264 -4.072 1.00 0.00 O +HETATM 108 C58 UNL 1 -10.080 -10.465 -3.487 1.00 0.00 C +HETATM 109 N23 UNL 1 -10.612 -9.781 -2.319 1.00 0.00 N +HETATM 110 C59 UNL 1 -10.536 -8.419 -2.135 1.00 0.00 C +HETATM 111 O23 UNL 1 -9.896 -7.666 -2.872 1.00 0.00 O +HETATM 112 C60 UNL 1 -10.970 -11.640 -3.911 1.00 0.00 C +HETATM 113 O24 UNL 1 -11.522 -12.337 -2.783 1.00 0.00 O +HETATM 114 C61 UNL 1 -7.327 -13.610 -2.497 1.00 0.00 C +HETATM 115 C62 UNL 1 -6.380 -14.712 -2.006 1.00 0.00 C +HETATM 116 C63 UNL 1 -7.087 -15.619 -1.009 1.00 0.00 C +HETATM 117 C64 UNL 1 -5.869 -15.527 -3.193 1.00 0.00 C +HETATM 118 C65 UNL 1 -4.034 -9.790 -3.679 1.00 0.00 C +HETATM 119 C66 UNL 1 -4.062 -10.864 -4.742 1.00 0.00 C +HETATM 120 C67 UNL 1 -5.214 -11.020 -5.532 1.00 0.00 C +HETATM 121 C68 UNL 1 -5.358 -12.133 -6.365 1.00 0.00 C +HETATM 122 C69 UNL 1 -4.342 -13.067 -6.446 1.00 0.00 C +HETATM 123 C70 UNL 1 -3.154 -12.882 -5.730 1.00 0.00 C +HETATM 124 C71 UNL 1 -3.024 -11.779 -4.888 1.00 0.00 C +HETATM 125 O25 UNL 1 -4.518 -14.147 -7.271 1.00 0.00 O +HETATM 126 C72 UNL 1 -1.493 -12.806 0.255 1.00 0.00 C +HETATM 127 C73 UNL 1 -2.680 -13.392 1.024 1.00 0.00 C +HETATM 128 C74 UNL 1 -3.142 -14.743 0.516 1.00 0.00 C +HETATM 129 O26 UNL 1 -3.139 -15.098 -0.646 1.00 0.00 O +HETATM 130 N24 UNL 1 -3.737 -15.523 1.473 1.00 0.00 N +HETATM 131 C75 UNL 1 2.120 -12.997 -3.909 1.00 0.00 C +HETATM 132 C76 UNL 1 0.930 -13.232 -4.849 1.00 0.00 C +HETATM 133 C77 UNL 1 1.448 -13.704 -6.204 1.00 0.00 C +HETATM 134 C78 UNL 1 -0.015 -14.313 -4.315 1.00 0.00 C +HETATM 135 C79 UNL 1 4.434 -14.868 0.055 1.00 0.00 C +HETATM 136 C80 UNL 1 3.899 -15.034 1.475 1.00 0.00 C +HETATM 137 C81 UNL 1 2.942 -16.179 1.587 1.00 0.00 C +HETATM 138 O27 UNL 1 1.871 -16.181 2.179 1.00 0.00 O +HETATM 139 O28 UNL 1 3.376 -17.285 0.938 1.00 0.00 O +HETATM 140 C82 UNL 1 4.691 -9.236 2.204 1.00 0.00 C +HETATM 141 C83 UNL 1 4.930 -7.898 1.541 1.00 0.00 C +HETATM 142 O29 UNL 1 4.301 -7.483 0.573 1.00 0.00 O +HETATM 143 N25 UNL 1 5.899 -7.131 2.139 1.00 0.00 N +HETATM 144 C84 UNL 1 8.440 -9.085 -2.098 1.00 0.00 C +HETATM 145 C85 UNL 1 8.370 -10.415 -2.793 1.00 0.00 C +HETATM 146 C86 UNL 1 9.518 -11.229 -2.929 1.00 0.00 C +HETATM 147 C87 UNL 1 9.457 -12.424 -3.655 1.00 0.00 C +HETATM 148 C88 UNL 1 8.249 -12.819 -4.228 1.00 0.00 C +HETATM 149 C89 UNL 1 7.101 -12.049 -4.075 1.00 0.00 C +HETATM 150 C90 UNL 1 7.166 -10.842 -3.364 1.00 0.00 C +HETATM 151 O30 UNL 1 8.137 -13.950 -4.997 1.00 0.00 O +HETATM 152 C91 UNL 1 12.271 -6.814 0.665 1.00 0.00 C +HETATM 153 O31 UNL 1 13.261 -7.152 -0.014 1.00 0.00 O +HETATM 154 N26 UNL 1 12.164 -7.087 2.000 1.00 0.00 N +HETATM 155 C92 UNL 1 13.295 -7.416 2.867 1.00 0.00 C +HETATM 156 C93 UNL 1 13.754 -6.290 3.843 1.00 0.00 C +HETATM 157 C94 UNL 1 12.738 -5.163 3.930 1.00 0.00 C +HETATM 158 O32 UNL 1 12.297 -4.653 2.903 1.00 0.00 O +HETATM 159 N27 UNL 1 12.039 -5.034 5.097 1.00 0.00 N +HETATM 160 C95 UNL 1 13.066 -8.769 3.595 1.00 0.00 C +HETATM 161 O33 UNL 1 13.677 -9.202 4.565 1.00 0.00 O +HETATM 162 O34 UNL 1 12.137 -9.552 2.971 1.00 0.00 O +HETATM 163 C96 UNL 1 11.350 -0.914 -0.739 1.00 0.00 C +HETATM 164 O35 UNL 1 11.933 -1.440 0.197 1.00 0.00 O +HETATM 165 N28 UNL 1 11.920 -0.731 -2.007 1.00 0.00 N +HETATM 166 C97 UNL 1 13.299 -1.160 -2.195 1.00 0.00 C +HETATM 167 C98 UNL 1 14.215 -0.260 -1.354 1.00 0.00 C +HETATM 168 O36 UNL 1 14.441 0.922 -1.619 1.00 0.00 O +HETATM 169 N29 UNL 1 14.648 -0.811 -0.172 1.00 0.00 N +HETATM 170 C99 UNL 1 15.421 0.011 0.726 1.00 0.00 C +HETATM 171 CA0 UNL 1 15.397 -0.471 2.168 1.00 0.00 C +HETATM 172 CA1 UNL 1 15.977 -1.873 2.383 1.00 0.00 C +HETATM 173 CA2 UNL 1 16.040 -2.177 3.854 1.00 0.00 C +HETATM 174 O37 UNL 1 15.340 -1.699 4.734 1.00 0.00 O +HETATM 175 O38 UNL 1 17.015 -3.058 4.153 1.00 0.00 O +HETATM 176 CA3 UNL 1 16.831 0.104 0.125 1.00 0.00 C +HETATM 177 O39 UNL 1 17.426 -0.871 -0.363 1.00 0.00 O +HETATM 178 N30 UNL 1 17.411 1.360 0.156 1.00 0.00 N +HETATM 179 CA4 UNL 1 18.590 1.576 -0.680 1.00 0.00 C +HETATM 180 CA5 UNL 1 18.199 1.791 -2.155 1.00 0.00 C +HETATM 181 CA6 UNL 1 19.382 1.643 -3.125 1.00 0.00 C +HETATM 182 CA7 UNL 1 19.739 0.180 -3.345 1.00 0.00 C +HETATM 183 N31 UNL 1 20.496 -0.054 -4.549 1.00 0.00 N +HETATM 184 CA8 UNL 1 20.875 -1.310 -4.954 1.00 0.00 C +HETATM 185 N32 UNL 1 20.351 -2.430 -4.582 1.00 0.00 N +HETATM 186 N33 UNL 1 21.926 -1.293 -5.784 1.00 0.00 N +HETATM 187 CA9 UNL 1 19.355 2.773 -0.147 1.00 0.00 C +HETATM 188 O40 UNL 1 19.867 3.617 -0.901 1.00 0.00 O +HETATM 189 N34 UNL 1 19.604 2.766 1.215 1.00 0.00 N +HETATM 190 CB0 UNL 1 20.244 3.963 1.774 1.00 0.00 C +HETATM 191 CB1 UNL 1 21.679 4.082 1.236 1.00 0.00 C +HETATM 192 O41 UNL 1 22.108 5.117 0.744 1.00 0.00 O +HETATM 193 N35 UNL 1 22.409 2.909 1.301 1.00 0.00 N +HETATM 194 CB2 UNL 1 23.551 2.725 0.422 1.00 0.00 C +HETATM 195 CB3 UNL 1 23.106 2.512 -1.061 1.00 0.00 C +HETATM 196 CB4 UNL 1 22.981 1.058 -1.477 1.00 0.00 C +HETATM 197 CB5 UNL 1 23.755 0.584 -2.546 1.00 0.00 C +HETATM 198 CB6 UNL 1 23.869 -0.783 -2.777 1.00 0.00 C +HETATM 199 CB7 UNL 1 23.169 -1.693 -1.982 1.00 0.00 C +HETATM 200 CB8 UNL 1 22.346 -1.237 -0.954 1.00 0.00 C +HETATM 201 CB9 UNL 1 22.240 0.135 -0.713 1.00 0.00 C +HETATM 202 CC0 UNL 1 24.447 1.564 0.921 1.00 0.00 C +HETATM 203 O42 UNL 1 24.179 0.865 1.904 1.00 0.00 O +HETATM 204 N36 UNL 1 25.525 1.350 0.091 1.00 0.00 N +HETATM 205 CC1 UNL 1 26.231 0.054 -0.024 1.00 0.00 C +HETATM 206 CC2 UNL 1 27.276 -0.034 1.085 1.00 0.00 C +HETATM 207 CC3 UNL 1 28.208 -1.257 1.039 1.00 0.00 C +HETATM 208 CC4 UNL 1 27.977 -2.348 1.862 1.00 0.00 C +HETATM 209 CC5 UNL 1 28.728 -3.485 1.801 1.00 0.00 C +HETATM 210 CC6 UNL 1 29.717 -3.558 0.772 1.00 0.00 C +HETATM 211 CC7 UNL 1 30.061 -2.432 0.004 1.00 0.00 C +HETATM 212 CC8 UNL 1 29.299 -1.291 0.124 1.00 0.00 C +HETATM 213 CC9 UNL 1 26.853 0.075 -1.453 1.00 0.00 C +HETATM 214 O43 UNL 1 27.195 -0.927 -2.076 1.00 0.00 O +HETATM 215 N37 UNL 1 27.088 1.362 -1.929 1.00 0.00 N +HETATM 216 CD0 UNL 1 28.192 1.541 -2.890 1.00 0.00 C +HETATM 217 CD1 UNL 1 27.965 2.821 -3.684 1.00 0.00 C +HETATM 218 CD2 UNL 1 28.914 3.082 -4.824 1.00 0.00 C +HETATM 219 CD3 UNL 1 29.515 4.338 -4.935 1.00 0.00 C +HETATM 220 CD4 UNL 1 30.362 4.643 -5.998 1.00 0.00 C +HETATM 221 CD5 UNL 1 30.606 3.672 -6.969 1.00 0.00 C +HETATM 222 CD6 UNL 1 30.000 2.421 -6.888 1.00 0.00 C +HETATM 223 CD7 UNL 1 29.158 2.123 -5.830 1.00 0.00 C +HETATM 224 O44 UNL 1 31.417 3.938 -8.032 1.00 0.00 O +HETATM 225 CD8 UNL 1 29.420 1.639 -1.949 1.00 0.00 C +HETATM 226 O45 UNL 1 29.278 1.914 -0.756 1.00 0.00 O +HETATM 227 N38 UNL 1 30.664 1.371 -2.457 1.00 0.00 N +HETATM 228 CD9 UNL 1 31.838 1.428 -1.543 1.00 0.00 C +HETATM 229 CE0 UNL 1 33.112 1.191 -2.386 1.00 0.00 C +HETATM 230 CE1 UNL 1 33.261 -0.299 -2.706 1.00 0.00 C +HETATM 231 O46 UNL 1 33.027 1.891 -3.640 1.00 0.00 O +HETATM 232 CE2 UNL 1 31.900 2.860 -0.936 1.00 0.00 C +HETATM 233 O47 UNL 1 31.708 3.824 -1.681 1.00 0.00 O +HETATM 234 N39 UNL 1 32.136 3.083 0.425 1.00 0.00 N +HETATM 235 CE3 UNL 1 31.067 3.882 1.030 1.00 0.00 C +HETATM 236 CE4 UNL 1 30.359 2.899 2.008 1.00 0.00 C +HETATM 237 CE5 UNL 1 31.245 1.640 2.036 1.00 0.00 C +HETATM 238 CE6 UNL 1 32.537 2.169 1.482 1.00 0.00 C +HETATM 239 CE7 UNL 1 33.746 1.254 1.324 1.00 0.00 C +HETATM 240 O48 UNL 1 33.977 0.596 0.309 1.00 0.00 O +HETATM 241 N40 UNL 1 34.669 1.327 2.352 1.00 0.00 N +HETATM 242 CE8 UNL 1 36.018 0.705 2.230 1.00 0.00 C +HETATM 243 CE9 UNL 1 36.534 0.523 3.673 1.00 0.00 C +HETATM 244 CF0 UNL 1 37.907 -0.123 3.885 1.00 0.00 C +HETATM 245 CF1 UNL 1 38.354 0.008 5.356 1.00 0.00 C +HETATM 246 CF2 UNL 1 37.576 -0.904 6.296 1.00 0.00 C +HETATM 247 N41 UNL 1 37.942 -0.639 7.681 1.00 0.00 N +HETATM 248 CF3 UNL 1 36.947 1.628 1.393 1.00 0.00 C +HETATM 249 O49 UNL 1 38.168 1.580 1.469 1.00 0.00 O +HETATM 250 N42 UNL 1 36.313 2.476 0.509 1.00 0.00 N +HETATM 251 CF4 UNL 1 37.026 3.408 -0.376 1.00 0.00 C +HETATM 252 CF5 UNL 1 38.196 4.209 0.248 1.00 0.00 C +HETATM 253 CF6 UNL 1 37.851 4.795 1.617 1.00 0.00 C +HETATM 254 O50 UNL 1 39.413 3.467 0.369 1.00 0.00 O +HETATM 255 CF7 UNL 1 37.440 2.670 -1.660 1.00 0.00 C +HETATM 256 O51 UNL 1 37.218 1.493 -1.917 1.00 0.00 O +HETATM 257 O52 UNL 1 37.939 3.500 -2.607 1.00 0.00 O +HETATM 258 CF8 UNL 1 11.539 3.566 0.327 1.00 0.00 C +HETATM 259 CF9 UNL 1 12.191 2.256 0.781 1.00 0.00 C +HETATM 260 CG0 UNL 1 12.651 4.444 -0.276 1.00 0.00 C +HETATM 261 CG1 UNL 1 8.545 7.169 -1.936 1.00 0.00 C +HETATM 262 CG2 UNL 1 9.670 7.853 -2.759 1.00 0.00 C +HETATM 263 CG3 UNL 1 9.986 9.263 -2.251 1.00 0.00 C +HETATM 264 CG4 UNL 1 10.974 7.065 -2.870 1.00 0.00 C +HETATM 265 CG5 UNL 1 7.168 9.423 3.618 1.00 0.00 C +HETATM 266 CG6 UNL 1 8.205 10.505 3.813 1.00 0.00 C +HETATM 267 CG7 UNL 1 9.499 10.193 4.269 1.00 0.00 C +HETATM 268 CG8 UNL 1 10.437 11.207 4.456 1.00 0.00 C +HETATM 269 CG9 UNL 1 10.087 12.527 4.213 1.00 0.00 C +HETATM 270 CH0 UNL 1 8.811 12.855 3.744 1.00 0.00 C +HETATM 271 CH1 UNL 1 7.888 11.844 3.544 1.00 0.00 C +HETATM 272 O53 UNL 1 11.023 13.505 4.474 1.00 0.00 O +HETATM 273 CH2 UNL 1 2.728 9.199 -0.480 1.00 0.00 C +HETATM 274 CH3 UNL 1 2.605 10.732 -0.481 1.00 0.00 C +HETATM 275 CH4 UNL 1 1.918 11.198 -1.761 1.00 0.00 C +HETATM 276 CH5 UNL 1 3.921 11.496 -0.328 1.00 0.00 C +HETATM 277 CH6 UNL 1 1.734 9.041 4.991 1.00 0.00 C +HETATM 278 CH7 UNL 1 1.140 13.522 2.136 1.00 0.00 C +HETATM 279 CH8 UNL 1 0.922 15.039 2.073 1.00 0.00 C +HETATM 280 CH9 UNL 1 0.118 15.494 0.892 1.00 0.00 C +HETATM 281 O54 UNL 1 -1.001 16.003 0.921 1.00 0.00 O +HETATM 282 O55 UNL 1 0.738 15.257 -0.281 1.00 0.00 O +HETATM 283 CI0 UNL 1 -2.911 12.269 -1.173 1.00 0.00 C +HETATM 284 CI1 UNL 1 -1.808 13.051 -1.898 1.00 0.00 C +HETATM 285 CI2 UNL 1 -2.533 10.797 -1.031 1.00 0.00 C +HETATM 286 CI3 UNL 1 -7.457 14.151 1.286 1.00 0.00 C +HETATM 287 CI4 UNL 1 -8.847 14.296 1.910 1.00 0.00 C +HETATM 288 CI5 UNL 1 -9.979 14.105 0.904 1.00 0.00 C +HETATM 289 CI6 UNL 1 -8.965 15.682 2.544 1.00 0.00 C +HETATM 290 CI7 UNL 1 -7.923 10.002 4.464 1.00 0.00 C +HETATM 291 CI8 UNL 1 -8.903 11.005 4.973 1.00 0.00 C +HETATM 292 CI9 UNL 1 -8.680 12.328 5.325 1.00 0.00 C +HETATM 293 N43 UNL 1 -9.915 12.831 5.629 1.00 0.00 N +HETATM 294 CJ0 UNL 1 -10.818 11.818 5.479 1.00 0.00 C +HETATM 295 N44 UNL 1 -10.233 10.702 5.109 1.00 0.00 N +HETATM 296 CJ1 UNL 1 -12.542 10.412 1.648 1.00 0.00 C +HETATM 297 O56 UNL 1 -12.794 11.250 2.780 1.00 0.00 O +HETATM 298 N45 UNL 1 -14.827 4.346 1.516 1.00 0.00 N +HETATM 299 CJ2 UNL 1 -15.551 4.794 0.427 1.00 0.00 C +HETATM 300 O57 UNL 1 -15.180 4.588 -0.720 1.00 0.00 O +HETATM 301 CJ3 UNL 1 -16.861 5.529 0.809 1.00 0.00 C +HETATM 302 CJ4 UNL 1 -17.910 4.556 1.378 1.00 0.00 C +HETATM 303 CJ5 UNL 1 -18.150 3.224 0.617 1.00 0.00 C +HETATM 304 CJ6 UNL 1 -19.244 2.449 1.358 1.00 0.00 C +HETATM 305 CJ7 UNL 1 -18.565 3.396 -0.849 1.00 0.00 C +HETATM 306 N46 UNL 1 -17.413 6.319 -0.298 1.00 0.00 N +HETATM 307 CJ8 UNL 1 -18.107 7.471 -0.020 1.00 0.00 C +HETATM 308 O58 UNL 1 -18.009 8.029 1.081 1.00 0.00 O +HETATM 309 CJ9 UNL 1 -18.985 8.070 -1.140 1.00 0.00 C +HETATM 310 CK0 UNL 1 -18.065 8.927 -2.021 1.00 0.00 C +HETATM 311 CK1 UNL 1 -18.673 9.633 -3.197 1.00 0.00 C +HETATM 312 CK2 UNL 1 -19.941 10.167 -3.338 1.00 0.00 C +HETATM 313 N47 UNL 1 -19.925 10.850 -4.519 1.00 0.00 N +HETATM 314 CK3 UNL 1 -18.679 10.693 -5.061 1.00 0.00 C +HETATM 315 N48 UNL 1 -17.899 9.963 -4.283 1.00 0.00 N +HETATM 316 N49 UNL 1 -20.053 8.878 -0.485 1.00 0.00 N +HETATM 317 CK4 UNL 1 -21.058 8.210 0.198 1.00 0.00 C +HETATM 318 O59 UNL 1 -20.844 7.121 0.738 1.00 0.00 O +HETATM 319 CK5 UNL 1 -22.439 8.947 0.322 1.00 0.00 C +HETATM 320 CK6 UNL 1 -22.568 10.179 1.225 1.00 0.00 C +HETATM 321 CK7 UNL 1 -22.119 11.541 0.691 1.00 0.00 C +HETATM 322 CK8 UNL 1 -20.625 11.648 0.559 1.00 0.00 C +HETATM 323 O60 UNL 1 -19.835 11.096 1.318 1.00 0.00 O +HETATM 324 N50 UNL 1 -20.164 12.390 -0.467 1.00 0.00 N +HETATM 325 N51 UNL 1 -22.976 9.134 -1.026 1.00 0.00 N +HETATM 326 CK9 UNL 1 -23.422 8.022 -1.715 1.00 0.00 C +HETATM 327 O61 UNL 1 -23.576 6.933 -1.136 1.00 0.00 O +HETATM 328 CL0 UNL 1 -23.542 8.085 -3.270 1.00 0.00 C +HETATM 329 CL1 UNL 1 -24.439 6.896 -3.698 1.00 0.00 C +HETATM 330 CL2 UNL 1 -25.894 7.234 -3.486 1.00 0.00 C +HETATM 331 O62 UNL 1 -26.427 8.139 -4.156 1.00 0.00 O +HETATM 332 N52 UNL 1 -26.577 6.431 -2.639 1.00 0.00 N +HETATM 333 N53 UNL 1 -23.990 9.311 -3.973 1.00 0.00 N +HETATM 334 CL3 UNL 1 -23.894 10.595 -3.479 1.00 0.00 C +HETATM 335 O63 UNL 1 -22.906 11.012 -2.869 1.00 0.00 O +HETATM 336 CL4 UNL 1 -25.208 11.373 -3.658 1.00 0.00 C +HETATM 337 CL5 UNL 1 -25.349 12.276 -4.891 1.00 0.00 C +HETATM 338 CL6 UNL 1 -24.879 11.608 -6.176 1.00 0.00 C +HETATM 339 CL7 UNL 1 -26.822 12.670 -5.056 1.00 0.00 C +HETATM 340 N54 UNL 1 -25.581 11.996 -2.390 1.00 0.00 N +HETATM 341 CL8 UNL 1 -25.159 13.230 -1.950 1.00 0.00 C +HETATM 342 O64 UNL 1 -24.252 13.859 -2.475 1.00 0.00 O +HETATM 343 CL9 UNL 1 -25.972 13.761 -0.743 1.00 0.00 C +HETATM 344 CM0 UNL 1 -27.449 13.999 -1.147 1.00 0.00 C +HETATM 345 CM1 UNL 1 -27.786 15.072 -2.168 1.00 0.00 C +HETATM 346 CM2 UNL 1 -29.138 15.235 -2.526 1.00 0.00 C +HETATM 347 CM3 UNL 1 -29.515 16.230 -3.432 1.00 0.00 C +HETATM 348 CM4 UNL 1 -28.561 17.077 -3.988 1.00 0.00 C +HETATM 349 CM5 UNL 1 -27.215 16.911 -3.662 1.00 0.00 C +HETATM 350 CM6 UNL 1 -26.839 15.913 -2.760 1.00 0.00 C +HETATM 351 N55 UNL 1 -25.309 14.914 -0.094 1.00 0.00 N +HETATM 352 CM7 UNL 1 -17.272 -1.396 0.950 1.00 0.00 C +HETATM 353 O65 UNL 1 -18.230 -0.614 0.819 1.00 0.00 O +HETATM 354 N56 UNL 1 -17.044 -2.420 0.031 1.00 0.00 N +HETATM 355 CM8 UNL 1 -18.003 -2.666 -1.040 1.00 0.00 C +HETATM 356 CM9 UNL 1 -17.288 -3.342 -2.230 1.00 0.00 C +HETATM 357 O66 UNL 1 -17.135 -2.743 -3.296 1.00 0.00 O +HETATM 358 N57 UNL 1 -16.777 -4.630 -2.035 1.00 0.00 N +HETATM 359 CN0 UNL 1 -15.840 -5.129 -3.060 1.00 0.00 C +HETATM 360 CN1 UNL 1 -15.651 -6.654 -3.070 1.00 0.00 C +HETATM 361 O67 UNL 1 -15.486 -7.283 -4.109 1.00 0.00 O +HETATM 362 N58 UNL 1 -15.555 -7.237 -1.812 1.00 0.00 N +HETATM 363 CN2 UNL 1 -14.455 -4.472 -2.869 1.00 0.00 C +HETATM 364 O68 UNL 1 -13.835 -4.872 -1.627 1.00 0.00 O +HETATM 365 CN3 UNL 1 -19.224 -3.451 -0.553 1.00 0.00 C +HETATM 366 CN4 UNL 1 -20.514 -3.074 -1.271 1.00 0.00 C +HETATM 367 O69 UNL 1 -19.453 -3.256 0.850 1.00 0.00 O +HETATM 368 N59 UNL 1 -15.722 -5.134 2.195 1.00 0.00 N +HETATM 369 CN5 UNL 1 -16.466 -5.812 3.146 1.00 0.00 C +HETATM 370 O70 UNL 1 -15.928 -6.237 4.179 1.00 0.00 O +HETATM 371 CN6 UNL 1 -17.993 -5.994 2.805 1.00 0.00 C +HETATM 372 CN7 UNL 1 -18.223 -6.459 1.359 1.00 0.00 C +HETATM 373 CN8 UNL 1 -19.683 -6.476 0.928 1.00 0.00 C +HETATM 374 CN9 UNL 1 -20.362 -7.760 1.311 1.00 0.00 C +HETATM 375 O71 UNL 1 -20.254 -8.800 0.682 1.00 0.00 O +HETATM 376 N60 UNL 1 -21.042 -7.730 2.489 1.00 0.00 N +HETATM 377 N61 UNL 1 -18.540 -6.944 3.748 1.00 0.00 N +HETATM 378 CO0 UNL 1 -18.797 -6.561 5.046 1.00 0.00 C +HETATM 379 O72 UNL 1 -18.525 -5.433 5.450 1.00 0.00 O +HETATM 380 CO1 UNL 1 -19.320 -7.691 5.940 1.00 0.00 C +HETATM 381 CO2 UNL 1 -20.160 -7.158 7.112 1.00 0.00 C +HETATM 382 CO3 UNL 1 -21.340 -6.260 6.731 1.00 0.00 C +HETATM 383 CO4 UNL 1 -22.568 -7.006 6.294 1.00 0.00 C +HETATM 384 O73 UNL 1 -23.397 -7.494 7.055 1.00 0.00 O +HETATM 385 O74 UNL 1 -22.701 -7.063 4.957 1.00 0.00 O +HETATM 386 N62 UNL 1 -20.020 -8.731 5.168 1.00 0.00 N +HETATM 387 CO5 UNL 1 -19.879 -10.054 5.540 1.00 0.00 C +HETATM 388 O75 UNL 1 -19.187 -10.422 6.489 1.00 0.00 O +HETATM 389 CO6 UNL 1 -20.598 -11.108 4.644 1.00 0.00 C +HETATM 390 CO7 UNL 1 -19.578 -12.071 4.011 1.00 0.00 C +HETATM 391 CO8 UNL 1 -18.706 -11.417 2.945 1.00 0.00 C +HETATM 392 CO9 UNL 1 -20.272 -13.291 3.405 1.00 0.00 C +HETATM 393 N63 UNL 1 -21.524 -10.542 3.637 1.00 0.00 N +HETATM 394 CP0 UNL 1 -22.844 -10.354 4.017 1.00 0.00 C +HETATM 395 O76 UNL 1 -23.153 -10.367 5.206 1.00 0.00 O +HETATM 396 CP1 UNL 1 -23.860 -9.974 2.886 1.00 0.00 C +HETATM 397 CP2 UNL 1 -23.700 -10.772 1.583 1.00 0.00 C +HETATM 398 CP3 UNL 1 -23.948 -12.274 1.769 1.00 0.00 C +HETATM 399 CP4 UNL 1 -24.601 -10.182 0.496 1.00 0.00 C +HETATM 400 CP5 UNL 1 -24.305 -10.777 -0.872 1.00 0.00 C +HETATM 401 N64 UNL 1 -25.202 -10.092 3.448 1.00 0.00 N +HETATM 402 CP6 UNL 1 -25.699 -9.067 4.218 1.00 0.00 C +HETATM 403 O77 UNL 1 -25.154 -7.963 4.255 1.00 0.00 O +HETATM 404 CP7 UNL 1 -26.968 -9.413 5.020 1.00 0.00 C +HETATM 405 N65 UNL 1 -27.508 -10.754 4.722 1.00 0.00 N +HETATM 406 H1 UNL 1 -14.524 -9.063 2.894 1.00 0.00 H +HETATM 407 H2 UNL 1 -14.834 -10.511 1.914 1.00 0.00 H +HETATM 408 H3 UNL 1 -16.192 -9.514 2.499 1.00 0.00 H +HETATM 409 H4 UNL 1 -15.611 -7.683 1.010 1.00 0.00 H +HETATM 410 H5 UNL 1 -14.034 -8.367 0.751 1.00 0.00 H +HETATM 411 H6 UNL 1 -15.193 -10.357 -0.394 1.00 0.00 H +HETATM 412 H7 UNL 1 -17.641 -8.575 -0.651 1.00 0.00 H +HETATM 413 H8 UNL 1 -17.414 -10.242 -1.197 1.00 0.00 H +HETATM 414 H9 UNL 1 -17.496 -9.898 0.532 1.00 0.00 H +HETATM 415 H10 UNL 1 -15.475 -9.197 -2.576 1.00 0.00 H +HETATM 416 H11 UNL 1 -13.254 -6.883 -1.109 1.00 0.00 H +HETATM 417 H12 UNL 1 -11.426 -8.758 -0.215 1.00 0.00 H +HETATM 418 H13 UNL 1 -10.899 -5.812 -0.899 1.00 0.00 H +HETATM 419 H14 UNL 1 -9.654 -6.889 -0.259 1.00 0.00 H +HETATM 420 H15 UNL 1 -13.720 -3.706 0.675 1.00 0.00 H +HETATM 421 H16 UNL 1 -13.740 -5.447 0.753 1.00 0.00 H +HETATM 422 H17 UNL 1 -13.973 -5.048 3.406 1.00 0.00 H +HETATM 423 H18 UNL 1 -14.364 -1.761 1.646 1.00 0.00 H +HETATM 424 H19 UNL 1 -16.946 -1.752 3.016 1.00 0.00 H +HETATM 425 H20 UNL 1 -16.674 0.458 3.304 1.00 0.00 H +HETATM 426 H21 UNL 1 -16.262 0.774 1.640 1.00 0.00 H +HETATM 427 H22 UNL 1 -13.260 2.410 -0.437 1.00 0.00 H +HETATM 428 H23 UNL 1 -14.867 2.155 0.219 1.00 0.00 H +HETATM 429 H24 UNL 1 -13.431 3.212 2.432 1.00 0.00 H +HETATM 430 H25 UNL 1 -13.334 5.164 -0.581 1.00 0.00 H +HETATM 431 H26 UNL 1 -10.527 5.921 0.070 1.00 0.00 H +HETATM 432 H27 UNL 1 -11.553 6.627 -1.207 1.00 0.00 H +HETATM 433 H28 UNL 1 -10.310 8.415 0.371 1.00 0.00 H +HETATM 434 H29 UNL 1 -11.616 8.888 2.875 1.00 0.00 H +HETATM 435 H30 UNL 1 -9.094 8.458 2.309 1.00 0.00 H +HETATM 436 H31 UNL 1 -6.994 9.206 2.715 1.00 0.00 H +HETATM 437 H32 UNL 1 -8.334 11.157 0.782 1.00 0.00 H +HETATM 438 H33 UNL 1 -7.848 12.898 -0.427 1.00 0.00 H +HETATM 439 H34 UNL 1 -4.861 12.141 1.443 1.00 0.00 H +HETATM 440 H35 UNL 1 -3.369 14.005 0.039 1.00 0.00 H +HETATM 441 H36 UNL 1 -0.701 12.818 0.323 1.00 0.00 H +HETATM 442 H37 UNL 1 -0.637 12.997 3.290 1.00 0.00 H +HETATM 443 H38 UNL 1 0.991 11.355 4.235 1.00 0.00 H +HETATM 444 H39 UNL 1 -0.042 8.974 3.773 1.00 0.00 H +HETATM 445 H40 UNL 1 2.876 10.073 2.193 1.00 0.00 H +HETATM 446 H41 UNL 1 3.218 7.475 0.721 1.00 0.00 H +HETATM 447 H42 UNL 1 5.081 8.059 2.679 1.00 0.00 H +HETATM 448 H43 UNL 1 7.068 9.919 1.524 1.00 0.00 H +HETATM 449 H44 UNL 1 6.986 7.915 -0.114 1.00 0.00 H +HETATM 450 H45 UNL 1 9.772 7.399 -0.156 1.00 0.00 H +HETATM 451 H46 UNL 1 9.788 4.958 -1.943 1.00 0.00 H +HETATM 452 H47 UNL 1 10.898 3.131 -1.666 1.00 0.00 H +HETATM 453 H48 UNL 1 10.630 1.110 -1.888 1.00 0.00 H +HETATM 454 H49 UNL 1 9.631 -0.397 0.439 1.00 0.00 H +HETATM 455 H50 UNL 1 8.745 -0.888 -2.383 1.00 0.00 H +HETATM 456 H51 UNL 1 7.968 -1.382 -0.885 1.00 0.00 H +HETATM 457 H52 UNL 1 11.063 -4.217 0.772 1.00 0.00 H +HETATM 458 H53 UNL 1 9.954 -5.311 1.594 1.00 0.00 H +HETATM 459 H54 UNL 1 11.387 -5.866 -1.033 1.00 0.00 H +HETATM 460 H55 UNL 1 10.758 -8.147 -0.915 1.00 0.00 H +HETATM 461 H56 UNL 1 9.189 -9.929 -0.228 1.00 0.00 H +HETATM 462 H57 UNL 1 6.457 -9.905 -0.670 1.00 0.00 H +HETATM 463 H58 UNL 1 5.785 -10.995 2.614 1.00 0.00 H +HETATM 464 H59 UNL 1 4.437 -10.798 -0.024 1.00 0.00 H +HETATM 465 H60 UNL 1 5.260 -13.400 -1.258 1.00 0.00 H +HETATM 466 H61 UNL 1 2.453 -13.075 -0.289 1.00 0.00 H +HETATM 467 H62 UNL 1 1.669 -11.076 -3.002 1.00 0.00 H +HETATM 468 H63 UNL 1 0.786 -13.556 -1.542 1.00 0.00 H +HETATM 469 H64 UNL 1 -1.638 -13.687 -1.697 1.00 0.00 H +HETATM 470 H65 UNL 1 -3.588 -12.692 -2.190 1.00 0.00 H +HETATM 471 H66 UNL 1 -4.856 -9.416 -1.693 1.00 0.00 H +HETATM 472 H67 UNL 1 -6.108 -11.260 -3.171 1.00 0.00 H +HETATM 473 H68 UNL 1 -7.844 -12.870 -0.534 1.00 0.00 H +HETATM 474 H69 UNL 1 -9.270 -11.288 -1.212 1.00 0.00 H +HETATM 475 H70 UNL 1 -9.953 -9.745 -4.303 1.00 0.00 H +HETATM 476 H71 UNL 1 -11.385 -10.249 -1.848 1.00 0.00 H +HETATM 477 H72 UNL 1 -10.407 -12.369 -4.510 1.00 0.00 H +HETATM 478 H73 UNL 1 -11.803 -11.302 -4.526 1.00 0.00 H +HETATM 479 H74 UNL 1 -12.315 -11.830 -2.496 1.00 0.00 H +HETATM 480 H75 UNL 1 -6.936 -13.235 -3.448 1.00 0.00 H +HETATM 481 H76 UNL 1 -8.316 -14.036 -2.733 1.00 0.00 H +HETATM 482 H77 UNL 1 -5.520 -14.255 -1.522 1.00 0.00 H +HETATM 483 H78 UNL 1 -6.465 -16.486 -0.762 1.00 0.00 H +HETATM 484 H79 UNL 1 -7.300 -15.088 -0.075 1.00 0.00 H +HETATM 485 H80 UNL 1 -8.037 -15.994 -1.406 1.00 0.00 H +HETATM 486 H81 UNL 1 -6.675 -16.083 -3.679 1.00 0.00 H +HETATM 487 H82 UNL 1 -5.100 -16.233 -2.864 1.00 0.00 H +HETATM 488 H83 UNL 1 -5.410 -14.872 -3.945 1.00 0.00 H +HETATM 489 H84 UNL 1 -4.730 -8.990 -3.981 1.00 0.00 H +HETATM 490 H85 UNL 1 -3.051 -9.306 -3.645 1.00 0.00 H +HETATM 491 H86 UNL 1 -6.031 -10.310 -5.462 1.00 0.00 H +HETATM 492 H87 UNL 1 -6.280 -12.270 -6.925 1.00 0.00 H +HETATM 493 H88 UNL 1 -2.344 -13.595 -5.811 1.00 0.00 H +HETATM 494 H89 UNL 1 -2.100 -11.652 -4.322 1.00 0.00 H +HETATM 495 H90 UNL 1 -3.694 -14.664 -7.263 1.00 0.00 H +HETATM 496 H91 UNL 1 -0.609 -13.431 0.455 1.00 0.00 H +HETATM 497 H92 UNL 1 -1.252 -11.821 0.673 1.00 0.00 H +HETATM 498 H93 UNL 1 -2.401 -13.478 2.080 1.00 0.00 H +HETATM 499 H94 UNL 1 -3.538 -12.713 0.958 1.00 0.00 H +HETATM 500 H95 UNL 1 -4.209 -16.368 1.167 1.00 0.00 H +HETATM 501 H96 UNL 1 -3.555 -15.393 2.469 1.00 0.00 H +HETATM 502 H97 UNL 1 2.514 -13.970 -3.575 1.00 0.00 H +HETATM 503 H98 UNL 1 2.945 -12.548 -4.481 1.00 0.00 H +HETATM 504 H99 UNL 1 0.383 -12.298 -5.003 1.00 0.00 H +HETATM 505 HA0 UNL 1 0.615 -13.875 -6.903 1.00 0.00 H +HETATM 506 HA1 UNL 1 2.112 -12.963 -6.667 1.00 0.00 H +HETATM 507 HA2 UNL 1 2.002 -14.645 -6.105 1.00 0.00 H +HETATM 508 HA3 UNL 1 -0.446 -14.925 -5.119 1.00 0.00 H +HETATM 509 HA4 UNL 1 -0.857 -13.869 -3.780 1.00 0.00 H +HETATM 510 HA5 UNL 1 0.493 -15.003 -3.628 1.00 0.00 H +HETATM 511 HA6 UNL 1 3.783 -15.373 -0.671 1.00 0.00 H +HETATM 512 HA7 UNL 1 5.404 -15.369 -0.007 1.00 0.00 H +HETATM 513 HA8 UNL 1 3.362 -14.146 1.810 1.00 0.00 H +HETATM 514 HA9 UNL 1 4.714 -15.206 2.181 1.00 0.00 H +HETATM 515 HB0 UNL 1 2.648 -17.929 1.033 1.00 0.00 H +HETATM 516 HB1 UNL 1 4.856 -9.077 3.286 1.00 0.00 H +HETATM 517 HB2 UNL 1 3.637 -9.548 2.120 1.00 0.00 H +HETATM 518 HB3 UNL 1 6.139 -6.330 1.562 1.00 0.00 H +HETATM 519 HB4 UNL 1 6.754 -7.594 2.430 1.00 0.00 H +HETATM 520 HB5 UNL 1 7.600 -8.445 -2.412 1.00 0.00 H +HETATM 521 HB6 UNL 1 9.324 -8.562 -2.490 1.00 0.00 H +HETATM 522 HB7 UNL 1 10.463 -10.911 -2.503 1.00 0.00 H +HETATM 523 HB8 UNL 1 10.355 -13.014 -3.773 1.00 0.00 H +HETATM 524 HB9 UNL 1 6.168 -12.363 -4.520 1.00 0.00 H +HETATM 525 HC0 UNL 1 6.265 -10.240 -3.283 1.00 0.00 H +HETATM 526 HC1 UNL 1 9.034 -14.253 -5.208 1.00 0.00 H +HETATM 527 HC2 UNL 1 11.286 -6.855 2.460 1.00 0.00 H +HETATM 528 HC3 UNL 1 14.143 -7.657 2.197 1.00 0.00 H +HETATM 529 HC4 UNL 1 13.934 -6.697 4.844 1.00 0.00 H +HETATM 530 HC5 UNL 1 14.679 -5.819 3.489 1.00 0.00 H +HETATM 531 HC6 UNL 1 11.694 -5.908 5.538 1.00 0.00 H +HETATM 532 HC7 UNL 1 11.311 -4.310 5.043 1.00 0.00 H +HETATM 533 HC8 UNL 1 11.882 -10.235 3.619 1.00 0.00 H +HETATM 534 HC9 UNL 1 11.306 -0.953 -2.772 1.00 0.00 H +HETATM 535 HD0 UNL 1 13.380 -2.219 -1.932 1.00 0.00 H +HETATM 536 HD1 UNL 1 13.579 -1.023 -3.250 1.00 0.00 H +HETATM 537 HD2 UNL 1 14.784 -1.814 -0.138 1.00 0.00 H +HETATM 538 HD3 UNL 1 14.980 1.017 0.715 1.00 0.00 H +HETATM 539 HD4 UNL 1 14.364 -0.459 2.530 1.00 0.00 H +HETATM 540 HD5 UNL 1 15.944 0.240 2.795 1.00 0.00 H +HETATM 541 HD6 UNL 1 16.999 -1.918 1.981 1.00 0.00 H +HETATM 542 HD7 UNL 1 15.366 -2.640 1.894 1.00 0.00 H +HETATM 543 HD8 UNL 1 16.947 -3.144 5.128 1.00 0.00 H +HETATM 544 HD9 UNL 1 16.799 2.152 0.271 1.00 0.00 H +HETATM 545 HE0 UNL 1 19.236 0.698 -0.605 1.00 0.00 H +HETATM 546 HE1 UNL 1 17.396 1.122 -2.456 1.00 0.00 H +HETATM 547 HE2 UNL 1 17.794 2.791 -2.283 1.00 0.00 H +HETATM 548 HE3 UNL 1 19.118 2.132 -4.076 1.00 0.00 H +HETATM 549 HE4 UNL 1 20.289 2.141 -2.753 1.00 0.00 H +HETATM 550 HE5 UNL 1 20.333 -0.150 -2.468 1.00 0.00 H +HETATM 551 HE6 UNL 1 18.802 -0.420 -3.357 1.00 0.00 H +HETATM 552 HE7 UNL 1 21.197 0.642 -4.776 1.00 0.00 H +HETATM 553 HE8 UNL 1 19.533 -2.236 -3.982 1.00 0.00 H +HETATM 554 HE9 UNL 1 22.024 -2.271 -6.087 1.00 0.00 H +HETATM 555 HF0 UNL 1 22.790 -1.158 -5.230 1.00 0.00 H +HETATM 556 HF1 UNL 1 18.942 2.261 1.792 1.00 0.00 H +HETATM 557 HF2 UNL 1 20.254 3.909 2.864 1.00 0.00 H +HETATM 558 HF3 UNL 1 19.672 4.840 1.440 1.00 0.00 H +HETATM 559 HF4 UNL 1 21.917 2.068 1.589 1.00 0.00 H +HETATM 560 HF5 UNL 1 24.143 3.635 0.485 1.00 0.00 H +HETATM 561 HF6 UNL 1 23.867 2.985 -1.697 1.00 0.00 H +HETATM 562 HF7 UNL 1 22.183 3.042 -1.314 1.00 0.00 H +HETATM 563 HF8 UNL 1 24.368 1.270 -3.127 1.00 0.00 H +HETATM 564 HF9 UNL 1 24.540 -1.148 -3.550 1.00 0.00 H +HETATM 565 HG0 UNL 1 23.259 -2.763 -2.170 1.00 0.00 H +HETATM 566 HG1 UNL 1 21.811 -1.944 -0.329 1.00 0.00 H +HETATM 567 HG2 UNL 1 21.639 0.453 0.133 1.00 0.00 H +HETATM 568 HG3 UNL 1 25.387 1.742 -0.829 1.00 0.00 H +HETATM 569 HG4 UNL 1 25.516 -0.767 0.011 1.00 0.00 H +HETATM 570 HG5 UNL 1 26.762 -0.021 2.061 1.00 0.00 H +HETATM 571 HG6 UNL 1 27.907 0.865 1.092 1.00 0.00 H +HETATM 572 HG7 UNL 1 27.131 -2.346 2.556 1.00 0.00 H +HETATM 573 HG8 UNL 1 28.530 -4.399 2.379 1.00 0.00 H +HETATM 574 HG9 UNL 1 30.222 -4.529 0.580 1.00 0.00 H +HETATM 575 HH0 UNL 1 30.858 -2.521 -0.744 1.00 0.00 H +HETATM 576 HH1 UNL 1 29.477 -0.484 -0.604 1.00 0.00 H +HETATM 577 HH2 UNL 1 27.180 2.043 -1.169 1.00 0.00 H +HETATM 578 HH3 UNL 1 28.269 0.648 -3.526 1.00 0.00 H +HETATM 579 HH4 UNL 1 27.990 3.675 -2.989 1.00 0.00 H +HETATM 580 HH5 UNL 1 26.944 2.817 -4.093 1.00 0.00 H +HETATM 581 HH6 UNL 1 29.314 5.115 -4.187 1.00 0.00 H +HETATM 582 HH7 UNL 1 30.808 5.635 -6.052 1.00 0.00 H +HETATM 583 HH8 UNL 1 30.192 1.686 -7.666 1.00 0.00 H +HETATM 584 HH9 UNL 1 28.671 1.158 -5.801 1.00 0.00 H +HETATM 585 HI0 UNL 1 31.700 4.870 -7.969 1.00 0.00 H +HETATM 586 HI1 UNL 1 30.843 1.400 -3.459 1.00 0.00 H +HETATM 587 HI2 UNL 1 31.694 0.663 -0.767 1.00 0.00 H +HETATM 588 HI3 UNL 1 34.017 1.554 -1.888 1.00 0.00 H +HETATM 589 HI4 UNL 1 33.272 -0.908 -1.793 1.00 0.00 H +HETATM 590 HI5 UNL 1 32.432 -0.659 -3.335 1.00 0.00 H +HETATM 591 HI6 UNL 1 34.184 -0.493 -3.270 1.00 0.00 H +HETATM 592 HI7 UNL 1 32.808 2.820 -3.429 1.00 0.00 H +HETATM 593 HI8 UNL 1 31.558 4.687 1.581 1.00 0.00 H +HETATM 594 HI9 UNL 1 30.355 4.327 0.319 1.00 0.00 H +HETATM 595 HJ0 UNL 1 30.285 3.358 3.002 1.00 0.00 H +HETATM 596 HJ1 UNL 1 29.341 2.672 1.668 1.00 0.00 H +HETATM 597 HJ2 UNL 1 30.818 0.864 1.397 1.00 0.00 H +HETATM 598 HJ3 UNL 1 31.338 1.218 3.043 1.00 0.00 H +HETATM 599 HJ4 UNL 1 32.911 2.876 2.249 1.00 0.00 H +HETATM 600 HJ5 UNL 1 34.708 2.210 2.835 1.00 0.00 H +HETATM 601 HJ6 UNL 1 35.925 -0.253 1.721 1.00 0.00 H +HETATM 602 HJ7 UNL 1 35.790 -0.080 4.211 1.00 0.00 H +HETATM 603 HJ8 UNL 1 36.546 1.502 4.167 1.00 0.00 H +HETATM 604 HJ9 UNL 1 37.902 -1.179 3.580 1.00 0.00 H +HETATM 605 HK0 UNL 1 38.679 0.373 3.290 1.00 0.00 H +HETATM 606 HK1 UNL 1 39.428 -0.218 5.425 1.00 0.00 H +HETATM 607 HK2 UNL 1 38.242 1.058 5.662 1.00 0.00 H +HETATM 608 HK3 UNL 1 36.499 -0.762 6.191 1.00 0.00 H +HETATM 609 HK4 UNL 1 37.795 -1.949 6.055 1.00 0.00 H +HETATM 610 HK5 UNL 1 37.439 -1.284 8.290 1.00 0.00 H +HETATM 611 HK6 UNL 1 37.625 0.294 7.942 1.00 0.00 H +HETATM 612 HK7 UNL 1 35.569 1.980 0.014 1.00 0.00 H +HETATM 613 HK8 UNL 1 36.245 4.118 -0.683 1.00 0.00 H +HETATM 614 HK9 UNL 1 38.438 5.045 -0.417 1.00 0.00 H +HETATM 615 HL0 UNL 1 37.607 4.024 2.364 1.00 0.00 H +HETATM 616 HL1 UNL 1 38.709 5.327 2.031 1.00 0.00 H +HETATM 617 HL2 UNL 1 36.995 5.479 1.570 1.00 0.00 H +HETATM 618 HL3 UNL 1 39.204 2.682 0.907 1.00 0.00 H +HETATM 619 HL4 UNL 1 38.082 2.906 -3.376 1.00 0.00 H +HETATM 620 HL5 UNL 1 11.155 4.080 1.221 1.00 0.00 H +HETATM 621 HL6 UNL 1 12.548 1.687 -0.079 1.00 0.00 H +HETATM 622 HL7 UNL 1 13.036 2.448 1.456 1.00 0.00 H +HETATM 623 HL8 UNL 1 11.482 1.623 1.319 1.00 0.00 H +HETATM 624 HL9 UNL 1 13.411 4.696 0.475 1.00 0.00 H +HETATM 625 HM0 UNL 1 13.172 3.921 -1.092 1.00 0.00 H +HETATM 626 HM1 UNL 1 12.256 5.379 -0.675 1.00 0.00 H +HETATM 627 HM2 UNL 1 7.678 7.841 -2.027 1.00 0.00 H +HETATM 628 HM3 UNL 1 8.235 6.245 -2.436 1.00 0.00 H +HETATM 629 HM4 UNL 1 9.274 7.961 -3.780 1.00 0.00 H +HETATM 630 HM5 UNL 1 9.085 9.880 -2.213 1.00 0.00 H +HETATM 631 HM6 UNL 1 10.443 9.249 -1.258 1.00 0.00 H +HETATM 632 HM7 UNL 1 10.700 9.753 -2.929 1.00 0.00 H +HETATM 633 HM8 UNL 1 11.685 7.594 -3.513 1.00 0.00 H +HETATM 634 HM9 UNL 1 11.447 6.946 -1.894 1.00 0.00 H +HETATM 635 HN0 UNL 1 10.813 6.080 -3.314 1.00 0.00 H +HETATM 636 HN1 UNL 1 6.231 9.833 4.037 1.00 0.00 H +HETATM 637 HN2 UNL 1 7.385 8.544 4.243 1.00 0.00 H +HETATM 638 HN3 UNL 1 9.783 9.166 4.467 1.00 0.00 H +HETATM 639 HN4 UNL 1 11.439 10.966 4.816 1.00 0.00 H +HETATM 640 HN5 UNL 1 8.541 13.893 3.534 1.00 0.00 H +HETATM 641 HN6 UNL 1 6.888 12.103 3.173 1.00 0.00 H +HETATM 642 HN7 UNL 1 10.534 14.293 4.740 1.00 0.00 H +HETATM 643 HN8 UNL 1 1.717 8.784 -0.570 1.00 0.00 H +HETATM 644 HN9 UNL 1 3.253 8.868 -1.382 1.00 0.00 H +HETATM 645 HO0 UNL 1 1.962 11.031 0.348 1.00 0.00 H +HETATM 646 HO1 UNL 1 0.933 10.733 -1.873 1.00 0.00 H +HETATM 647 HO2 UNL 1 2.517 10.948 -2.650 1.00 0.00 H +HETATM 648 HO3 UNL 1 1.768 12.287 -1.751 1.00 0.00 H +HETATM 649 HO4 UNL 1 4.625 11.251 -1.129 1.00 0.00 H +HETATM 650 HO5 UNL 1 3.748 12.582 -0.353 1.00 0.00 H +HETATM 651 HO6 UNL 1 4.402 11.293 0.633 1.00 0.00 H +HETATM 652 HO7 UNL 1 1.866 7.969 5.166 1.00 0.00 H +HETATM 653 HO8 UNL 1 2.731 9.501 4.996 1.00 0.00 H +HETATM 654 HO9 UNL 1 1.177 9.453 5.843 1.00 0.00 H +HETATM 655 HP0 UNL 1 1.843 13.308 2.955 1.00 0.00 H +HETATM 656 HP1 UNL 1 1.634 13.188 1.218 1.00 0.00 H +HETATM 657 HP2 UNL 1 1.889 15.556 2.049 1.00 0.00 H +HETATM 658 HP3 UNL 1 0.408 15.371 2.977 1.00 0.00 H +HETATM 659 HP4 UNL 1 0.137 15.635 -0.957 1.00 0.00 H +HETATM 660 HP5 UNL 1 -3.771 12.302 -1.855 1.00 0.00 H +HETATM 661 HP6 UNL 1 -1.872 14.126 -1.698 1.00 0.00 H +HETATM 662 HP7 UNL 1 -1.887 12.912 -2.981 1.00 0.00 H +HETATM 663 HP8 UNL 1 -0.803 12.717 -1.622 1.00 0.00 H +HETATM 664 HP9 UNL 1 -2.567 10.295 -2.004 1.00 0.00 H +HETATM 665 HQ0 UNL 1 -1.518 10.681 -0.638 1.00 0.00 H +HETATM 666 HQ1 UNL 1 -3.222 10.275 -0.359 1.00 0.00 H +HETATM 667 HQ2 UNL 1 -7.281 15.028 0.646 1.00 0.00 H +HETATM 668 HQ3 UNL 1 -6.700 14.224 2.080 1.00 0.00 H +HETATM 669 HQ4 UNL 1 -8.955 13.556 2.705 1.00 0.00 H +HETATM 670 HQ5 UNL 1 -10.952 14.207 1.401 1.00 0.00 H +HETATM 671 HQ6 UNL 1 -9.966 13.109 0.453 1.00 0.00 H +HETATM 672 HQ7 UNL 1 -9.936 14.841 0.100 1.00 0.00 H +HETATM 673 HQ8 UNL 1 -8.163 15.852 3.272 1.00 0.00 H +HETATM 674 HQ9 UNL 1 -9.923 15.798 3.057 1.00 0.00 H +HETATM 675 HR0 UNL 1 -8.897 16.473 1.788 1.00 0.00 H +HETATM 676 HR1 UNL 1 -6.950 10.213 4.922 1.00 0.00 H +HETATM 677 HR2 UNL 1 -8.230 9.002 4.820 1.00 0.00 H +HETATM 678 HR3 UNL 1 -7.782 12.929 5.337 1.00 0.00 H +HETATM 679 HR4 UNL 1 -10.129 13.785 5.884 1.00 0.00 H +HETATM 680 HR5 UNL 1 -11.878 11.960 5.649 1.00 0.00 H +HETATM 681 HR6 UNL 1 -13.483 9.890 1.425 1.00 0.00 H +HETATM 682 HR7 UNL 1 -12.299 11.047 0.787 1.00 0.00 H +HETATM 683 HR8 UNL 1 -11.923 11.564 3.112 1.00 0.00 H +HETATM 684 HR9 UNL 1 -14.954 4.841 2.387 1.00 0.00 H +HETATM 685 HS0 UNL 1 -16.605 6.235 1.607 1.00 0.00 H +HETATM 686 HS1 UNL 1 -17.627 4.298 2.408 1.00 0.00 H +HETATM 687 HS2 UNL 1 -18.871 5.084 1.462 1.00 0.00 H +HETATM 688 HS3 UNL 1 -17.240 2.614 0.643 1.00 0.00 H +HETATM 689 HS4 UNL 1 -18.904 2.159 2.356 1.00 0.00 H +HETATM 690 HS5 UNL 1 -19.518 1.540 0.823 1.00 0.00 H +HETATM 691 HS6 UNL 1 -20.150 3.055 1.471 1.00 0.00 H +HETATM 692 HS7 UNL 1 -19.396 4.107 -0.942 1.00 0.00 H +HETATM 693 HS8 UNL 1 -17.737 3.757 -1.453 1.00 0.00 H +HETATM 694 HS9 UNL 1 -18.889 2.439 -1.277 1.00 0.00 H +HETATM 695 HT0 UNL 1 -17.498 5.863 -1.198 1.00 0.00 H +HETATM 696 HT1 UNL 1 -19.478 7.283 -1.714 1.00 0.00 H +HETATM 697 HT2 UNL 1 -17.233 8.315 -2.394 1.00 0.00 H +HETATM 698 HT3 UNL 1 -17.602 9.704 -1.396 1.00 0.00 H +HETATM 699 HT4 UNL 1 -20.798 10.166 -2.700 1.00 0.00 H +HETATM 700 HT5 UNL 1 -20.690 11.384 -4.923 1.00 0.00 H +HETATM 701 HT6 UNL 1 -18.390 11.146 -6.001 1.00 0.00 H +HETATM 702 HT7 UNL 1 -19.607 9.534 0.175 1.00 0.00 H +HETATM 703 HT8 UNL 1 -23.073 8.193 0.802 1.00 0.00 H +HETATM 704 HT9 UNL 1 -23.640 10.287 1.441 1.00 0.00 H +HETATM 705 HU0 UNL 1 -22.085 9.969 2.190 1.00 0.00 H +HETATM 706 HU1 UNL 1 -22.399 12.297 1.427 1.00 0.00 H +HETATM 707 HU2 UNL 1 -22.621 11.811 -0.236 1.00 0.00 H +HETATM 708 HU3 UNL 1 -19.170 12.389 -0.650 1.00 0.00 H +HETATM 709 HU4 UNL 1 -20.766 12.745 -1.206 1.00 0.00 H +HETATM 710 HU5 UNL 1 -22.671 9.954 -1.571 1.00 0.00 H +HETATM 711 HU6 UNL 1 -22.527 7.889 -3.651 1.00 0.00 H +HETATM 712 HU7 UNL 1 -24.324 6.699 -4.777 1.00 0.00 H +HETATM 713 HU8 UNL 1 -24.182 5.969 -3.171 1.00 0.00 H +HETATM 714 HU9 UNL 1 -26.159 5.522 -2.437 1.00 0.00 H +HETATM 715 HV0 UNL 1 -27.582 6.461 -2.711 1.00 0.00 H +HETATM 716 HV1 UNL 1 -24.696 9.151 -4.706 1.00 0.00 H +HETATM 717 HV2 UNL 1 -25.983 10.597 -3.761 1.00 0.00 H +HETATM 718 HV3 UNL 1 -24.745 13.185 -4.752 1.00 0.00 H +HETATM 719 HV4 UNL 1 -25.342 10.622 -6.308 1.00 0.00 H +HETATM 720 HV5 UNL 1 -25.150 12.206 -7.048 1.00 0.00 H +HETATM 721 HV6 UNL 1 -23.797 11.478 -6.179 1.00 0.00 H +HETATM 722 HV7 UNL 1 -27.292 12.979 -4.120 1.00 0.00 H +HETATM 723 HV8 UNL 1 -27.421 11.836 -5.455 1.00 0.00 H +HETATM 724 HV9 UNL 1 -26.935 13.508 -5.748 1.00 0.00 H +HETATM 725 HW0 UNL 1 -26.282 11.505 -1.855 1.00 0.00 H +HETATM 726 HW1 UNL 1 -25.953 12.949 0.006 1.00 0.00 H +HETATM 727 HW2 UNL 1 -27.864 13.055 -1.532 1.00 0.00 H +HETATM 728 HW3 UNL 1 -28.013 14.225 -0.235 1.00 0.00 H +HETATM 729 HW4 UNL 1 -29.903 14.592 -2.102 1.00 0.00 H +HETATM 730 HW5 UNL 1 -30.564 16.360 -3.693 1.00 0.00 H +HETATM 731 HW6 UNL 1 -28.858 17.872 -4.677 1.00 0.00 H +HETATM 732 HW7 UNL 1 -26.474 17.574 -4.086 1.00 0.00 H +HETATM 733 HW8 UNL 1 -25.781 15.835 -2.549 1.00 0.00 H +HETATM 734 HW9 UNL 1 -24.470 15.148 -0.630 1.00 0.00 H +HETATM 735 HX0 UNL 1 -25.911 15.737 -0.130 1.00 0.00 H +HETATM 736 HX1 UNL 1 -16.232 -3.007 0.171 1.00 0.00 H +HETATM 737 HX2 UNL 1 -18.363 -1.695 -1.400 1.00 0.00 H +HETATM 738 HX3 UNL 1 -17.462 -5.335 -1.733 1.00 0.00 H +HETATM 739 HX4 UNL 1 -16.230 -4.841 -4.052 1.00 0.00 H +HETATM 740 HX5 UNL 1 -15.381 -6.610 -1.030 1.00 0.00 H +HETATM 741 HX6 UNL 1 -13.776 -4.755 -3.691 1.00 0.00 H +HETATM 742 HX7 UNL 1 -14.551 -3.381 -2.841 1.00 0.00 H +HETATM 743 HX8 UNL 1 -12.905 -4.593 -1.712 1.00 0.00 H +HETATM 744 HX9 UNL 1 -19.048 -4.509 -0.705 1.00 0.00 H +HETATM 745 HY0 UNL 1 -20.754 -2.008 -1.109 1.00 0.00 H +HETATM 746 HY1 UNL 1 -20.441 -3.256 -2.343 1.00 0.00 H +HETATM 747 HY2 UNL 1 -21.379 -3.631 -0.882 1.00 0.00 H +HETATM 748 HY3 UNL 1 -19.765 -2.336 0.949 1.00 0.00 H +HETATM 749 HY4 UNL 1 -16.193 -4.744 1.383 1.00 0.00 H +HETATM 750 HY5 UNL 1 -18.438 -5.014 2.974 1.00 0.00 H +HETATM 751 HY6 UNL 1 -17.769 -7.447 1.267 1.00 0.00 H +HETATM 752 HY7 UNL 1 -17.671 -5.822 0.670 1.00 0.00 H +HETATM 753 HY8 UNL 1 -20.243 -5.611 1.293 1.00 0.00 H +HETATM 754 HY9 UNL 1 -19.727 -6.443 -0.167 1.00 0.00 H +HETATM 755 HZ0 UNL 1 -21.522 -8.598 2.666 1.00 0.00 H +HETATM 756 HZ1 UNL 1 -21.558 -6.898 2.769 1.00 0.00 H +HETATM 757 HZ2 UNL 1 -19.224 -7.607 3.423 1.00 0.00 H +HETATM 758 HZ3 UNL 1 -18.413 -8.154 6.362 1.00 0.00 H +HETATM 759 HZ4 UNL 1 -20.506 -7.994 7.732 1.00 0.00 H +HETATM 760 HZ5 UNL 1 -19.485 -6.558 7.750 1.00 0.00 H +HETATM 761 HZ6 UNL 1 -21.076 -5.486 6.005 1.00 0.00 H +HETATM 762 HZ7 UNL 1 -21.623 -5.695 7.625 1.00 0.00 H +HETATM 763 HZ8 UNL 1 -23.631 -7.418 4.861 1.00 0.00 H +HETATM 764 HZ9 UNL 1 -20.835 -8.477 4.628 1.00 0.00 H +HETATM 765 HAA UNL 1 -21.210 -11.692 5.345 1.00 0.00 H +HETATM 766 HAB UNL 1 -18.920 -12.433 4.808 1.00 0.00 H +HETATM 767 HAC UNL 1 -19.284 -11.120 2.063 1.00 0.00 H +HETATM 768 HAD UNL 1 -18.202 -10.522 3.320 1.00 0.00 H +HETATM 769 HAE UNL 1 -17.931 -12.110 2.599 1.00 0.00 H +HETATM 770 HAF UNL 1 -21.142 -13.611 3.985 1.00 0.00 H +HETATM 771 HAG UNL 1 -19.584 -14.132 3.359 1.00 0.00 H +HETATM 772 HAH UNL 1 -20.605 -13.121 2.375 1.00 0.00 H +HETATM 773 HAI UNL 1 -21.368 -10.891 2.699 1.00 0.00 H +HETATM 774 HAJ UNL 1 -23.661 -8.916 2.677 1.00 0.00 H +HETATM 775 HAK UNL 1 -22.666 -10.655 1.234 1.00 0.00 H +HETATM 776 HAL UNL 1 -23.453 -12.670 2.662 1.00 0.00 H +HETATM 777 HAM UNL 1 -25.020 -12.498 1.853 1.00 0.00 H +HETATM 778 HAN UNL 1 -23.560 -12.835 0.909 1.00 0.00 H +HETATM 779 HAO UNL 1 -25.660 -10.325 0.745 1.00 0.00 H +HETATM 780 HAP UNL 1 -24.436 -9.099 0.445 1.00 0.00 H +HETATM 781 HAQ UNL 1 -24.734 -11.782 -0.962 1.00 0.00 H +HETATM 782 HAR UNL 1 -23.229 -10.840 -1.055 1.00 0.00 H +HETATM 783 HAS UNL 1 -24.736 -10.151 -1.663 1.00 0.00 H +HETATM 784 HAT UNL 1 -25.450 -11.008 3.789 1.00 0.00 H +HETATM 785 HAU UNL 1 -27.723 -8.666 4.776 1.00 0.00 H +HETATM 786 HAV UNL 1 -26.732 -9.350 6.090 1.00 0.00 H +HETATM 787 HAW UNL 1 -26.917 -11.465 5.149 1.00 0.00 H +HETATM 788 HAX UNL 1 -27.513 -10.896 3.712 1.00 0.00 H +CONECT 1 2 406 407 408 +CONECT 2 3 409 410 +CONECT 3 4 5 411 +CONECT 4 412 413 414 +CONECT 5 6 362 415 +CONECT 6 7 7 8 +CONECT 8 9 416 +CONECT 9 10 110 417 +CONECT 10 11 418 419 +CONECT 11 12 +CONECT 12 13 +CONECT 13 14 420 421 +CONECT 14 15 368 422 +CONECT 15 16 16 17 +CONECT 17 18 423 +CONECT 18 19 352 424 +CONECT 19 20 425 426 +CONECT 20 21 +CONECT 21 22 +CONECT 22 23 427 428 +CONECT 23 24 298 429 +CONECT 24 25 25 26 +CONECT 26 27 430 +CONECT 27 28 431 432 +CONECT 28 29 29 30 +CONECT 30 31 433 +CONECT 31 32 296 434 +CONECT 32 33 33 34 +CONECT 34 35 435 +CONECT 35 36 290 436 +CONECT 36 37 37 38 +CONECT 38 39 437 +CONECT 39 40 286 438 +CONECT 40 41 41 42 +CONECT 42 43 439 +CONECT 43 44 283 440 +CONECT 44 45 45 46 +CONECT 46 47 441 +CONECT 47 48 278 442 +CONECT 48 49 49 50 +CONECT 50 51 443 +CONECT 51 52 277 444 +CONECT 52 53 53 54 +CONECT 54 55 445 +CONECT 55 56 273 446 +CONECT 56 57 57 58 +CONECT 58 59 447 +CONECT 59 60 265 448 +CONECT 60 61 61 62 +CONECT 62 63 449 +CONECT 63 64 261 450 +CONECT 64 65 65 66 +CONECT 66 67 451 +CONECT 67 68 258 452 +CONECT 68 69 69 70 +CONECT 70 71 453 +CONECT 71 72 163 454 +CONECT 72 73 455 456 +CONECT 73 74 +CONECT 74 75 +CONECT 75 76 457 458 +CONECT 76 77 152 459 +CONECT 77 78 460 +CONECT 78 79 79 80 +CONECT 80 81 144 461 +CONECT 81 82 462 +CONECT 82 83 83 84 +CONECT 84 85 140 463 +CONECT 85 86 464 +CONECT 86 87 87 88 +CONECT 88 89 135 465 +CONECT 89 90 466 +CONECT 90 91 91 92 +CONECT 92 93 131 467 +CONECT 93 94 468 +CONECT 94 95 95 96 +CONECT 96 97 126 469 +CONECT 97 98 470 +CONECT 98 99 99 100 +CONECT 100 101 118 471 +CONECT 101 102 472 +CONECT 102 103 103 104 +CONECT 104 105 114 473 +CONECT 105 106 474 +CONECT 106 107 107 108 +CONECT 108 109 112 475 +CONECT 109 110 476 +CONECT 110 111 111 +CONECT 112 113 477 478 +CONECT 113 479 +CONECT 114 115 480 481 +CONECT 115 116 117 482 +CONECT 116 483 484 485 +CONECT 117 486 487 488 +CONECT 118 119 489 490 +CONECT 119 120 124 124 +CONECT 120 121 121 491 +CONECT 121 122 492 +CONECT 122 123 123 125 +CONECT 123 124 493 +CONECT 124 494 +CONECT 125 495 +CONECT 126 127 496 497 +CONECT 127 128 498 499 +CONECT 128 129 129 130 +CONECT 130 500 501 +CONECT 131 132 502 503 +CONECT 132 133 134 504 +CONECT 133 505 506 507 +CONECT 134 508 509 510 +CONECT 135 136 511 512 +CONECT 136 137 513 514 +CONECT 137 138 138 139 +CONECT 139 515 +CONECT 140 141 516 517 +CONECT 141 142 142 143 +CONECT 143 518 519 +CONECT 144 145 520 521 +CONECT 145 146 150 150 +CONECT 146 147 147 522 +CONECT 147 148 523 +CONECT 148 149 149 151 +CONECT 149 150 524 +CONECT 150 525 +CONECT 151 526 +CONECT 152 153 153 154 +CONECT 154 155 527 +CONECT 155 156 160 528 +CONECT 156 157 529 530 +CONECT 157 158 158 159 +CONECT 159 531 532 +CONECT 160 161 161 162 +CONECT 162 533 +CONECT 163 164 164 165 +CONECT 165 166 534 +CONECT 166 167 535 536 +CONECT 167 168 168 169 +CONECT 169 170 537 +CONECT 170 171 176 538 +CONECT 171 172 539 540 +CONECT 172 173 541 542 +CONECT 173 174 174 175 +CONECT 175 543 +CONECT 176 177 177 178 +CONECT 178 179 544 +CONECT 179 180 187 545 +CONECT 180 181 546 547 +CONECT 181 182 548 549 +CONECT 182 183 550 551 +CONECT 183 184 552 +CONECT 184 185 185 186 +CONECT 185 553 +CONECT 186 554 555 +CONECT 187 188 188 189 +CONECT 189 190 556 +CONECT 190 191 557 558 +CONECT 191 192 192 193 +CONECT 193 194 559 +CONECT 194 195 202 560 +CONECT 195 196 561 562 +CONECT 196 197 197 201 +CONECT 197 198 563 +CONECT 198 199 199 564 +CONECT 199 200 565 +CONECT 200 201 201 566 +CONECT 201 567 +CONECT 202 203 203 204 +CONECT 204 205 568 +CONECT 205 206 213 569 +CONECT 206 207 570 571 +CONECT 207 208 208 212 +CONECT 208 209 572 +CONECT 209 210 210 573 +CONECT 210 211 574 +CONECT 211 212 212 575 +CONECT 212 576 +CONECT 213 214 214 215 +CONECT 215 216 577 +CONECT 216 217 225 578 +CONECT 217 218 579 580 +CONECT 218 219 223 223 +CONECT 219 220 220 581 +CONECT 220 221 582 +CONECT 221 222 222 224 +CONECT 222 223 583 +CONECT 223 584 +CONECT 224 585 +CONECT 225 226 226 227 +CONECT 227 228 586 +CONECT 228 229 232 587 +CONECT 229 230 231 588 +CONECT 230 589 590 591 +CONECT 231 592 +CONECT 232 233 233 234 +CONECT 234 235 238 +CONECT 235 236 593 594 +CONECT 236 237 595 596 +CONECT 237 238 597 598 +CONECT 238 239 599 +CONECT 239 240 240 241 +CONECT 241 242 600 +CONECT 242 243 248 601 +CONECT 243 244 602 603 +CONECT 244 245 604 605 +CONECT 245 246 606 607 +CONECT 246 247 608 609 +CONECT 247 610 611 +CONECT 248 249 249 250 +CONECT 250 251 612 +CONECT 251 252 255 613 +CONECT 252 253 254 614 +CONECT 253 615 616 617 +CONECT 254 618 +CONECT 255 256 256 257 +CONECT 257 619 +CONECT 258 259 260 620 +CONECT 259 621 622 623 +CONECT 260 624 625 626 +CONECT 261 262 627 628 +CONECT 262 263 264 629 +CONECT 263 630 631 632 +CONECT 264 633 634 635 +CONECT 265 266 636 637 +CONECT 266 267 271 271 +CONECT 267 268 268 638 +CONECT 268 269 639 +CONECT 269 270 270 272 +CONECT 270 271 640 +CONECT 271 641 +CONECT 272 642 +CONECT 273 274 643 644 +CONECT 274 275 276 645 +CONECT 275 646 647 648 +CONECT 276 649 650 651 +CONECT 277 652 653 654 +CONECT 278 279 655 656 +CONECT 279 280 657 658 +CONECT 280 281 281 282 +CONECT 282 659 +CONECT 283 284 285 660 +CONECT 284 661 662 663 +CONECT 285 664 665 666 +CONECT 286 287 667 668 +CONECT 287 288 289 669 +CONECT 288 670 671 672 +CONECT 289 673 674 675 +CONECT 290 291 676 677 +CONECT 291 292 292 295 +CONECT 292 293 678 +CONECT 293 294 679 +CONECT 294 295 295 680 +CONECT 296 297 681 682 +CONECT 297 683 +CONECT 298 299 684 +CONECT 299 300 300 301 +CONECT 301 302 306 685 +CONECT 302 303 686 687 +CONECT 303 304 305 688 +CONECT 304 689 690 691 +CONECT 305 692 693 694 +CONECT 306 307 695 +CONECT 307 308 308 309 +CONECT 309 310 316 696 +CONECT 310 311 697 698 +CONECT 311 312 312 315 +CONECT 312 313 699 +CONECT 313 314 700 +CONECT 314 315 315 701 +CONECT 316 317 702 +CONECT 317 318 318 319 +CONECT 319 320 325 703 +CONECT 320 321 704 705 +CONECT 321 322 706 707 +CONECT 322 323 323 324 +CONECT 324 708 709 +CONECT 325 326 710 +CONECT 326 327 327 328 +CONECT 328 329 333 711 +CONECT 329 330 712 713 +CONECT 330 331 331 332 +CONECT 332 714 715 +CONECT 333 334 716 +CONECT 334 335 335 336 +CONECT 336 337 340 717 +CONECT 337 338 339 718 +CONECT 338 719 720 721 +CONECT 339 722 723 724 +CONECT 340 341 725 +CONECT 341 342 342 343 +CONECT 343 344 351 726 +CONECT 344 345 727 728 +CONECT 345 346 346 350 +CONECT 346 347 729 +CONECT 347 348 348 730 +CONECT 348 349 731 +CONECT 349 350 350 732 +CONECT 350 733 +CONECT 351 734 735 +CONECT 352 353 353 354 +CONECT 354 355 736 +CONECT 355 356 365 737 +CONECT 356 357 357 358 +CONECT 358 359 738 +CONECT 359 360 363 739 +CONECT 360 361 361 362 +CONECT 362 740 +CONECT 363 364 741 742 +CONECT 364 743 +CONECT 365 366 367 744 +CONECT 366 745 746 747 +CONECT 367 748 +CONECT 368 369 749 +CONECT 369 370 370 371 +CONECT 371 372 377 750 +CONECT 372 373 751 752 +CONECT 373 374 753 754 +CONECT 374 375 375 376 +CONECT 376 755 756 +CONECT 377 378 757 +CONECT 378 379 379 380 +CONECT 380 381 386 758 +CONECT 381 382 759 760 +CONECT 382 383 761 762 +CONECT 383 384 384 385 +CONECT 385 763 +CONECT 386 387 764 +CONECT 387 388 388 389 +CONECT 389 390 393 765 +CONECT 390 391 392 766 +CONECT 391 767 768 769 +CONECT 392 770 771 772 +CONECT 393 394 773 +CONECT 394 395 395 396 +CONECT 396 397 401 774 +CONECT 397 398 399 775 +CONECT 398 776 777 778 +CONECT 399 400 779 780 +CONECT 400 781 782 783 +CONECT 401 402 784 +CONECT 402 403 403 404 +CONECT 404 405 785 786 +CONECT 405 787 788 +END diff --git a/structures_3d/PBGKTOXHQIOBKM-UHFFFAOYSA-N.sdf b/structures_3d/PBGKTOXHQIOBKM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bbd922db78fb34f4f82e6b3555335553d3fba2bd --- /dev/null +++ b/structures_3d/PBGKTOXHQIOBKM-UHFFFAOYSA-N.sdf @@ -0,0 +1,1592 @@ + + RDKit 3D + +788799 0 0 0 0 0 0 0 0999 V2000 + -15.1725 -9.4833 2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.0899 -8.6277 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.6085 -9.3376 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -17.1239 -9.5152 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.1191 -8.6357 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.5701 -8.8254 -1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0989 -9.9582 -1.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7828 -7.7230 -1.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4041 -7.9357 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7387 -6.7229 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2391 -6.5182 1.4625 S 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7226 -4.5200 1.6392 S 0 0 0 0 0 0 0 0 0 0 0 0 + -13.5099 -4.5506 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.4178 -4.5319 2.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.8528 -3.1163 3.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.1693 -2.8589 4.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 + -15.1966 -2.2559 1.9820 N 0 0 0 0 0 0 0 0 0 0 0 0 + -16.3374 -1.3554 2.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.0132 0.1201 2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.3201 0.5722 3.0017 S 0 0 0 0 0 0 0 0 0 0 0 0 + -13.3041 0.6585 1.2075 S 0 0 0 0 0 0 0 0 0 0 0 0 + -13.8140 2.2875 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.6187 3.5044 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3702 4.3135 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3401 4.2390 1.7053 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4273 5.0887 -0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5452 6.2344 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.0262 7.3242 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0796 7.2379 1.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1752 8.4027 0.8974 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3958 9.4161 1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0878 10.1931 2.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0960 11.4079 2.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9332 9.4508 2.1921 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7575 9.9670 2.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0954 11.2704 2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2046 11.8756 2.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4774 11.6024 1.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1847 12.8894 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7748 13.0674 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6142 13.8059 -1.1408 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7086 12.5030 0.5012 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3359 12.9156 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4272 12.6684 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8801 12.3315 2.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0832 12.9439 1.2439 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1543 12.7168 2.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1311 11.1843 2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3278 10.3997 1.5707 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9765 10.7540 3.4172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9987 9.3035 3.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6708 8.4748 2.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3475 7.3227 2.3184 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7756 9.0820 2.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3794 8.5604 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9040 8.7550 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5460 8.9490 -0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5339 8.6111 1.9639 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9477 9.0236 2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0233 8.0179 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0986 7.8402 2.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7798 7.5085 0.3767 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8424 6.8971 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0672 5.3890 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8225 4.9593 1.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6766 4.5921 -1.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3977 3.3452 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5508 2.0708 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6638 1.9972 0.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9288 0.9628 -1.1768 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8977 -0.4335 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9412 -1.3529 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5198 -3.0972 -1.8269 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8428 -4.2453 -0.2474 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3269 -5.0071 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0012 -6.2293 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2157 -7.4258 -0.4508 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9736 -7.8008 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2894 -7.1140 0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4681 -9.1631 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1557 -9.5497 -0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0196 -9.8663 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8983 -9.6442 2.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6213 -10.3567 1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9847 -11.2092 0.7403 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3110 -12.5491 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1883 -13.0463 1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5897 -13.4018 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2885 -12.8865 -0.8287 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1992 -12.0339 -1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1789 -11.4151 -2.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8687 -12.1022 -2.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7670 -12.5885 -1.8370 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4573 -11.9521 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5699 -10.9158 -2.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6590 -12.6823 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9147 -12.1030 -1.7058 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2444 -10.7831 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5382 -10.0258 -0.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4638 -10.2692 -2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5461 -11.2555 -2.3205 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2179 -11.6670 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8484 -11.4112 -0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5043 -12.4541 -1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5495 -11.5133 -1.8837 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7086 -11.0280 -3.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8975 -11.2639 -4.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0795 -10.4655 -3.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6124 -9.7813 -2.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5363 -8.4192 -2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8962 -7.6659 -2.8719 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9699 -11.6404 -3.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5216 -12.3373 -2.7834 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3273 -13.6101 -2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3802 -14.7124 -2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0872 -15.6185 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8691 -15.5265 -3.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0339 -9.7899 -3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0622 -10.8635 -4.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2142 -11.0198 -5.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3579 -12.1328 -6.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3425 -13.0674 -6.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1543 -12.8818 -5.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0239 -11.7793 -4.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5182 -14.1472 -7.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4931 -12.8064 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6800 -13.3918 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1425 -14.7435 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1386 -15.0977 -0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7371 -15.5225 1.4731 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1198 -12.9970 -3.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9296 -13.2317 -4.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4485 -13.7039 -6.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0149 -14.3133 -4.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4340 -14.8678 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8986 -15.0344 1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9424 -16.1792 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8709 -16.1810 2.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3757 -17.2854 0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6912 -9.2364 2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9296 -7.8980 1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3014 -7.4833 0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8992 -7.1305 2.1391 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4400 -9.0847 -2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3698 -10.4154 -2.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5178 -11.2294 -2.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4572 -12.4240 -3.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2493 -12.8187 -4.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1015 -12.0490 -4.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1660 -10.8416 -3.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1371 -13.9498 -4.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2706 -6.8145 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2613 -7.1521 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1636 -7.0869 1.9996 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2953 -7.4157 2.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7537 -6.2898 3.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7381 -5.1632 3.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2971 -4.6532 2.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0388 -5.0343 5.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0659 -8.7693 3.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6774 -9.2022 4.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1366 -9.5516 2.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3501 -0.9139 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9331 -1.4404 0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9196 -0.7306 -2.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2995 -1.1597 -2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2153 -0.2600 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4406 0.9220 -1.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6484 -0.8110 -0.1717 N 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4211 0.0113 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3974 -0.4714 2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9770 -1.8727 2.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0399 -2.1769 3.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3404 -1.6995 4.7342 O 0 0 0 0 0 0 0 0 0 0 0 0 + 17.0154 -3.0578 4.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8309 0.1044 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.4260 -0.8706 -0.3627 O 0 0 0 0 0 0 0 0 0 0 0 0 + 17.4109 1.3599 0.1556 N 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5900 1.5757 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.1992 1.7914 -2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3821 1.6431 -3.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.7388 0.1798 -3.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4962 -0.0542 -4.5493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8750 -1.3099 -4.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3506 -2.4296 -4.5819 N 0 0 0 0 0 0 0 0 0 0 0 0 + 21.9259 -1.2925 -5.7836 N 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3551 2.7726 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8667 3.6173 -0.9011 O 0 0 0 0 0 0 0 0 0 0 0 0 + 19.6044 2.7657 1.2154 N 0 0 0 0 0 0 0 0 0 0 0 0 + 20.2443 3.9633 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.6793 4.0824 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1082 5.1167 0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4085 2.9091 1.3011 N 0 0 0 0 0 0 0 0 0 0 0 0 + 23.5507 2.7253 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.1061 2.5117 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.9812 1.0576 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.7546 0.5836 -2.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.8690 -0.7834 -2.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.1692 -1.6934 -1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.3457 -1.2369 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.2401 0.1345 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.4473 1.5640 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.1789 0.8647 1.9041 O 0 0 0 0 0 0 0 0 0 0 0 0 + 25.5249 1.3496 0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 + 26.2308 0.0544 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2755 -0.0344 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2084 -1.2573 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9772 -2.3480 1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.7284 -3.4854 1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7170 -3.5580 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0614 -2.4321 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2985 -1.2906 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.8535 0.0748 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.1953 -0.9267 -2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.0880 1.3616 -1.9291 N 0 0 0 0 0 0 0 0 0 0 0 0 + 28.1923 1.5405 -2.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9655 2.8208 -3.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9135 3.0817 -4.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.5148 4.3376 -4.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3625 4.6433 -5.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6063 3.6723 -6.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0004 2.4209 -6.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.1579 2.1227 -5.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4168 3.9377 -8.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4198 1.6395 -1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2782 1.9138 -0.7557 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6639 1.3705 -2.4566 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8385 1.4283 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1124 1.1908 -2.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2605 -0.2994 -2.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0265 1.8906 -3.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9003 2.8599 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7083 3.8241 -1.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1364 3.0830 0.4251 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0670 3.8819 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3591 2.8989 2.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2445 1.6398 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5368 2.1689 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7460 1.2545 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9766 0.5962 0.3088 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6685 1.3272 2.3517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0183 0.7045 2.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5336 0.5226 3.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9073 -0.1235 3.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.3538 0.0085 5.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5760 -0.9043 6.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9419 -0.6392 7.6809 N 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9474 1.6285 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1680 1.5796 1.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3128 2.4761 0.5093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0261 3.4079 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1960 4.2095 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8509 4.7947 1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.4125 3.4673 0.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4400 2.6704 -1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2179 1.4928 -1.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9387 3.5001 -2.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5389 3.5656 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1906 2.2562 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6509 4.4436 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5450 7.1691 -1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6697 7.8526 -2.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9863 9.2634 -2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9736 7.0646 -2.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1681 9.4231 3.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2046 10.5049 3.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4992 10.1933 4.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4371 11.2071 4.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0874 12.5272 4.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8108 12.8551 3.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8876 11.8439 3.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0228 13.5050 4.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7276 9.1985 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6052 10.7325 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9176 11.1975 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9211 11.4956 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7340 9.0406 4.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1399 13.5218 2.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9216 15.0386 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1181 15.4940 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0015 16.0030 0.9208 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7376 15.2567 -0.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9109 12.2688 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 13.0509 -1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5332 10.7975 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4567 14.1509 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8470 14.2957 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9790 14.1047 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9653 15.6823 2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9235 10.0018 4.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9032 11.0048 4.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6801 12.3282 5.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9151 12.8313 5.6288 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8183 11.8177 5.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2329 10.7015 5.1095 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5421 10.4117 1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7938 11.2503 2.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.8266 4.3456 1.5164 N 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5511 4.7944 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.1797 4.5883 -0.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 + -16.8609 5.5292 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -17.9099 4.5557 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.1504 3.2242 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.2444 2.4492 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.5646 3.3958 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -17.4131 6.3188 -0.2983 N 0 0 0 0 0 0 0 0 0 0 0 0 + -18.1071 7.4710 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.0093 8.0286 1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 + -18.9851 8.0701 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.0650 8.9268 -2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.6730 9.6328 -3.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.9408 10.1671 -3.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.9251 10.8502 -4.5188 N 0 0 0 0 0 0 0 0 0 0 0 0 + -18.6793 10.6929 -5.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -17.8992 9.9634 -4.2826 N 0 0 0 0 0 0 0 0 0 0 0 0 + -20.0526 8.8779 -0.4848 N 0 0 0 0 0 0 0 0 0 0 0 0 + -21.0579 8.2103 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -20.8442 7.1206 0.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 + -22.4388 8.9470 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -22.5678 10.1795 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -22.1191 11.5409 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -20.6251 11.6480 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.8353 11.0961 1.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 + -20.1638 12.3901 -0.4674 N 0 0 0 0 0 0 0 0 0 0 0 0 + -22.9765 9.1344 -1.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 + -23.4224 8.0225 -1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -23.5755 6.9329 -1.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 + -23.5417 8.0855 -3.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 + -24.4393 6.8956 -3.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -25.8937 7.2338 -3.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -26.4267 8.1389 -4.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 + -26.5766 6.4309 -2.6389 N 0 0 0 0 0 0 0 0 0 0 0 0 + -23.9899 9.3113 -3.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 + -23.8944 10.5945 -3.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -22.9062 11.0116 -2.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 + -25.2076 11.3733 -3.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -25.3489 12.2757 -4.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -24.8789 11.6080 -6.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -26.8221 12.6696 -5.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -25.5807 11.9962 -2.3902 N 0 0 0 0 0 0 0 0 0 0 0 0 + -25.1592 13.2302 -1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -24.2519 13.8587 -2.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 + -25.9722 13.7609 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -27.4489 13.9995 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -27.7856 15.0722 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -29.1385 15.2351 -2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 + -29.5148 16.2298 -3.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -28.5611 17.0774 -3.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -27.2152 16.9109 -3.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -26.8390 15.9132 -2.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -25.3090 14.9144 -0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 + -17.2721 -1.3964 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.2295 -0.6143 0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 + -17.0442 -2.4204 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 + -18.0031 -2.6659 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -17.2876 -3.3422 -2.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -17.1354 -2.7426 -3.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 + -16.7773 -4.6298 -2.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 + -15.8397 -5.1292 -3.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.6507 -6.6535 -3.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.4857 -7.2827 -4.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5548 -7.2368 -1.8121 N 0 0 0 0 0 0 0 0 0 0 0 0 + -14.4547 -4.4720 -2.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.8350 -4.8724 -1.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 + -19.2238 -3.4514 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -20.5139 -3.0736 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.4527 -3.2560 0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 + -15.7218 -5.1337 2.1945 N 0 0 0 0 0 0 0 0 0 0 0 0 + -16.4655 -5.8120 3.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.9280 -6.2369 4.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 + -17.9931 -5.9944 2.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.2232 -6.4588 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.6835 -6.4765 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -20.3624 -7.7605 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -20.2544 -8.8002 0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 + -21.0418 -7.7298 2.4888 N 0 0 0 0 0 0 0 0 0 0 0 0 + -18.5395 -6.9439 3.7481 N 0 0 0 0 0 0 0 0 0 0 0 0 + -18.7966 -6.5608 5.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.5247 -5.4334 5.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 + -19.3201 -7.6913 5.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -20.1598 -7.1576 7.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -21.3399 -6.2604 6.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -22.5683 -7.0059 6.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -23.3966 -7.4944 7.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 + -22.7009 -7.0631 4.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 + -20.0203 -8.7309 5.1684 N 0 0 0 0 0 0 0 0 0 0 0 0 + -19.8788 -10.0539 5.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.1865 -10.4219 6.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 + -20.5977 -11.1078 4.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -19.5776 -12.0714 4.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.7056 -11.4166 2.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -20.2720 -13.2907 3.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -21.5241 -10.5423 3.6367 N 0 0 0 0 0 0 0 0 0 0 0 0 + -22.8437 -10.3536 4.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -23.1534 -10.3675 5.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 + -23.8601 -9.9742 2.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -23.7001 -10.7722 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -23.9483 -12.2739 1.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -24.6015 -10.1823 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -24.3050 -10.7766 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -25.2019 -10.0922 3.4478 N 0 0 0 0 0 0 0 0 0 0 0 0 + -25.6995 -9.0671 4.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -25.1541 -7.9628 4.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 + -26.9676 -9.4135 5.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -27.5081 -10.7541 4.7217 N 0 0 0 0 0 0 0 0 0 0 0 0 + -14.5240 -9.0626 2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.8339 -10.5112 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.1924 -9.5140 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -15.6107 -7.6834 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.0342 -8.3665 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -15.1927 -10.3567 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.6410 -8.5754 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.4138 -10.2417 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.4957 -9.8984 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -15.4752 -9.1973 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.2537 -6.8827 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4257 -8.7580 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8991 -5.8122 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6541 -6.8895 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7200 -3.7064 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7404 -5.4470 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.9730 -5.0483 3.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.3643 -1.7615 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.9455 -1.7524 3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.6735 0.4578 3.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.2624 0.7738 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.2598 2.4098 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.8668 2.1553 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.4310 3.2120 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.3337 5.1642 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5273 5.9209 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5526 6.6267 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3100 8.4155 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6155 8.8883 2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0938 8.4583 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9938 9.2055 2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3340 11.1570 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8477 12.8981 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8607 12.1410 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3686 14.0049 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7009 12.8178 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6366 12.9975 3.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9913 11.3550 4.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0417 8.9739 3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8762 10.0725 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2178 7.4748 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0810 8.0589 2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0685 9.9193 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9863 7.9151 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7715 7.3989 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7885 4.9577 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8977 3.1314 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6297 1.1100 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6310 -0.3965 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7450 -0.8881 -2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9678 -1.3816 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0632 -4.2167 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9545 -5.3113 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3875 -5.8658 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7581 -8.1465 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1894 -9.9290 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4567 -9.9048 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7847 -10.9952 2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4372 -10.7975 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2597 -13.3997 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4528 -13.0752 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6687 -11.0762 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7856 -13.5562 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6378 -13.6872 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5878 -12.6923 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8564 -9.4163 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1076 -11.2598 -3.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8438 -12.8701 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2704 -11.2877 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9531 -9.7450 -4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3853 -10.2495 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4065 -12.3687 -4.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8030 -11.3022 -4.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3152 -11.8304 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9359 -13.2345 -3.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3165 -14.0363 -2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5198 -14.2550 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4651 -16.4856 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2997 -15.0876 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0366 -15.9940 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6746 -16.0826 -3.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1003 -16.2332 -2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4095 -14.8725 -3.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7301 -8.9899 -3.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0509 -9.3057 -3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0308 -10.3100 -5.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2800 -12.2705 -6.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3440 -13.5947 -5.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1003 -11.6520 -4.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6942 -14.6638 -7.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6094 -13.4307 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2516 -11.8210 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4005 -13.4779 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5383 -12.7131 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2093 -16.3680 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5550 -15.3925 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5145 -13.9701 -3.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9445 -12.5480 -4.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3833 -12.2980 -5.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6152 -13.8754 -6.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1123 -12.9632 -6.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0024 -14.6446 -6.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4464 -14.9247 -5.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8573 -13.8693 -3.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4928 -15.0027 -3.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7832 -15.3726 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4039 -15.3689 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3622 -14.1456 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7136 -15.2061 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6479 -17.9288 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8559 -9.0771 3.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6370 -9.5482 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1393 -6.3299 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7545 -7.5940 2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6005 -8.4452 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3237 -8.5621 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4633 -10.9113 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3551 -13.0138 -3.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1685 -12.3625 -4.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2650 -10.2398 -3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0335 -14.2532 -5.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2856 -6.8552 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1428 -7.6572 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9342 -6.6973 4.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6791 -5.8192 3.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6942 -5.9082 5.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3108 -4.3103 5.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8821 -10.2350 3.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3062 -0.9526 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3797 -2.2192 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5793 -1.0235 -3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7837 -1.8142 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9797 1.0169 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3643 -0.4591 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9444 0.2403 2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.9990 -1.9180 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3661 -2.6404 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.9466 -3.1440 5.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7994 2.1515 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.2356 0.6976 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3962 1.1218 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.7944 2.7913 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.1182 2.1321 -4.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.2886 2.1406 -2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3326 -0.1498 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.8016 -0.4204 -3.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1965 0.6419 -4.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.5331 -2.2360 -3.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0244 -2.2708 -6.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.7905 -1.1585 -5.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.9423 2.2612 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.2541 3.9090 2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.6724 4.8403 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.9170 2.0682 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.1425 3.6351 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.8669 2.9851 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1828 3.0419 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.3679 1.2704 -3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.5397 -1.1481 -3.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.2595 -2.7635 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.8105 -1.9440 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.6394 0.4533 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.3869 1.7416 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.5165 -0.7669 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7622 -0.0212 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9071 0.8648 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.1312 -2.3456 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5297 -4.3991 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2217 -4.5287 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8578 -2.5210 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4772 -0.4835 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.1797 2.0430 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2687 0.6484 -3.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9901 3.6752 -2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.9438 2.8171 -4.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3144 5.1150 -4.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8084 5.6353 -6.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1920 1.6864 -7.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6705 1.1582 -5.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6997 4.8697 -7.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8431 1.3995 -3.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6944 0.6629 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0169 1.5537 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2719 -0.9078 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4323 -0.6588 -3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1837 -0.4931 -3.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8085 2.8198 -3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5579 4.6871 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3549 4.3274 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2849 3.3577 3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3411 2.6717 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8177 0.8641 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3384 1.2177 3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9109 2.8762 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7085 2.2100 2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9247 -0.2530 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7903 -0.0796 4.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5462 1.5022 4.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9023 -1.1793 3.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6787 0.3725 3.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 39.4279 -0.2176 5.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.2422 1.0584 5.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4985 -0.7617 6.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7949 -1.9490 6.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4390 -1.2836 8.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.6246 0.2944 7.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5690 1.9800 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2454 4.1185 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4378 5.0453 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.6074 4.0244 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7091 5.3274 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9952 5.4786 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 39.2042 2.6822 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0822 2.9063 -3.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1545 4.0799 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5481 1.6873 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0357 2.4479 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4821 1.6229 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4110 4.6964 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1722 3.9213 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2558 5.3789 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6783 7.8415 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2349 6.2454 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2740 7.9607 -3.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0848 9.8802 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4429 9.2494 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6998 9.7534 -2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6852 7.5936 -3.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4465 6.9458 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8131 6.0798 -3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2311 9.8334 4.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3845 8.5435 4.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7828 9.1659 4.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4385 10.9665 4.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5408 13.8935 3.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8877 12.1033 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5338 14.2931 4.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7171 8.7841 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2530 8.8677 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9620 11.0314 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9331 10.7327 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5174 10.9480 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7683 12.2869 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6249 11.2505 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7483 12.5819 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4021 11.2928 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8658 7.9687 5.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7311 9.5011 4.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1775 9.4532 5.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8426 13.3077 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6336 13.1883 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8891 15.5555 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4075 15.3709 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1371 15.6349 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7710 12.3017 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8724 14.1261 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8865 12.9117 -2.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8033 12.7173 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5671 10.2946 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5183 10.6814 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2224 10.2754 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2806 15.0280 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6996 14.2241 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9553 13.5559 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9515 14.2075 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9659 13.1095 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9358 14.8415 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1634 15.8519 3.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9234 15.7983 3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8969 16.4729 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9502 10.2131 4.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2299 9.0019 4.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7822 12.9291 5.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1286 13.7853 5.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8784 11.9596 5.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.4827 9.8902 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2985 11.0471 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9232 11.5637 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.9542 4.8407 2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.6055 6.2349 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.6267 4.2982 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.8710 5.0844 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.2400 2.6137 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.9041 2.1592 2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.5177 1.5397 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.1496 3.0552 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.3959 4.1069 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.7366 3.7566 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.8887 2.4395 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.4980 5.8625 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.4781 7.2830 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.2326 8.3150 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.6017 9.7037 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.7976 10.1662 -2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.6896 11.3839 -4.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.3905 11.1464 -6.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.6072 9.5342 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.0732 8.1925 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.6397 10.2866 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -22.0854 9.9690 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -22.3991 12.2973 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -22.6210 11.8108 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.1703 12.3886 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.7663 12.7448 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -22.6706 9.9538 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -22.5268 7.8885 -3.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.3239 6.6990 -4.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.1819 5.9689 -3.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -26.1586 5.5221 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -27.5824 6.4615 -2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.6963 9.1509 -4.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.9834 10.5969 -3.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.7447 13.1846 -4.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.3425 10.6221 -6.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.1505 12.2058 -7.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.7973 11.4778 -6.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -27.2917 12.9792 -4.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -27.4205 11.8364 -5.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -26.9353 13.5078 -5.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -26.2816 11.5051 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.9525 12.9495 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -27.8638 13.0546 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -28.0133 14.2252 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -29.9030 14.5916 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -30.5644 16.3595 -3.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -28.8584 17.8720 -4.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -26.4744 17.5738 -4.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.7808 15.8352 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.4697 15.1483 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.9109 15.7366 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.2323 -3.0065 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.3634 -1.6946 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.4617 -5.3351 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.2296 -4.8410 -4.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -15.3809 -6.6098 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7764 -4.7547 -3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.5512 -3.3806 -2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9053 -4.5928 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.0484 -4.5086 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.7535 -2.0085 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.4408 -3.2565 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.3793 -3.6306 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.7652 -2.3364 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.1925 -4.7440 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.4377 -5.0139 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.7687 -7.4468 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.6707 -5.8219 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.2435 -5.6111 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.7266 -6.4434 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.5222 -8.5977 2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.5578 -6.8978 2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.2236 -7.6073 3.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.4127 -8.1538 6.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.5063 -7.9942 7.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.4852 -6.5580 7.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.0759 -5.4863 6.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.6229 -5.6947 7.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.6309 -7.4182 4.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.8349 -8.4765 4.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.2098 -11.6915 5.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.9201 -12.4329 4.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.2838 -11.1197 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.2018 -10.5222 3.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.9311 -12.1095 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.1417 -13.6109 3.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.5843 -14.1324 3.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -20.6053 -13.1212 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -21.3684 -10.8906 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.6613 -8.9158 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -22.6657 -10.6553 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.4528 -12.6703 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.0200 -12.4983 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.5597 -12.8348 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.6602 -10.3249 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.4362 -9.0991 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.7338 -11.7817 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -23.2286 -10.8401 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -24.7361 -10.1508 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -25.4502 -11.0078 3.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -27.7232 -8.6659 4.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -26.7321 -9.3498 6.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -26.9165 -11.4645 5.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -27.5130 -10.8961 3.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 28 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 2 0 + 40 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 2 0 + 44 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 48 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 2 0 + 52 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 2 0 + 56 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 2 0 + 60 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 2 0 + 64 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 2 0 + 68 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 77 78 1 0 + 78 79 2 0 + 78 80 1 0 + 80 81 1 0 + 81 82 1 0 + 82 83 2 0 + 82 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 2 0 + 86 88 1 0 + 88 89 1 0 + 89 90 1 0 + 90 91 2 0 + 90 92 1 0 + 92 93 1 0 + 93 94 1 0 + 94 95 2 0 + 94 96 1 0 + 96 97 1 0 + 97 98 1 0 + 98 99 2 0 + 98100 1 0 +100101 1 0 +101102 1 0 +102103 2 0 +102104 1 0 +104105 1 0 +105106 1 0 +106107 2 0 +106108 1 0 +108109 1 0 +109110 1 0 +110111 2 0 +108112 1 0 +112113 1 0 +104114 1 0 +114115 1 0 +115116 1 0 +115117 1 0 +100118 1 0 +118119 1 0 +119120 1 0 +120121 2 0 +121122 1 0 +122123 2 0 +123124 1 0 +122125 1 0 + 96126 1 0 +126127 1 0 +127128 1 0 +128129 2 0 +128130 1 0 + 92131 1 0 +131132 1 0 +132133 1 0 +132134 1 0 + 88135 1 0 +135136 1 0 +136137 1 0 +137138 2 0 +137139 1 0 + 84140 1 0 +140141 1 0 +141142 2 0 +141143 1 0 + 80144 1 0 +144145 1 0 +145146 1 0 +146147 2 0 +147148 1 0 +148149 2 0 +149150 1 0 +148151 1 0 + 76152 1 0 +152153 2 0 +152154 1 0 +154155 1 0 +155156 1 0 +156157 1 0 +157158 2 0 +157159 1 0 +155160 1 0 +160161 2 0 +160162 1 0 + 71163 1 0 +163164 2 0 +163165 1 0 +165166 1 0 +166167 1 0 +167168 2 0 +167169 1 0 +169170 1 0 +170171 1 0 +171172 1 0 +172173 1 0 +173174 2 0 +173175 1 0 +170176 1 0 +176177 2 0 +176178 1 0 +178179 1 0 +179180 1 0 +180181 1 0 +181182 1 0 +182183 1 0 +183184 1 0 +184185 2 3 +184186 1 0 +179187 1 0 +187188 2 0 +187189 1 0 +189190 1 0 +190191 1 0 +191192 2 0 +191193 1 0 +193194 1 0 +194195 1 0 +195196 1 0 +196197 2 0 +197198 1 0 +198199 2 0 +199200 1 0 +200201 2 0 +194202 1 0 +202203 2 0 +202204 1 0 +204205 1 0 +205206 1 0 +206207 1 0 +207208 2 0 +208209 1 0 +209210 2 0 +210211 1 0 +211212 2 0 +205213 1 0 +213214 2 0 +213215 1 0 +215216 1 0 +216217 1 0 +217218 1 0 +218219 1 0 +219220 2 0 +220221 1 0 +221222 2 0 +222223 1 0 +221224 1 0 +216225 1 0 +225226 2 0 +225227 1 0 +227228 1 0 +228229 1 0 +229230 1 0 +229231 1 0 +228232 1 0 +232233 2 0 +232234 1 0 +234235 1 0 +235236 1 0 +236237 1 0 +237238 1 0 +238239 1 0 +239240 2 0 +239241 1 0 +241242 1 0 +242243 1 0 +243244 1 0 +244245 1 0 +245246 1 0 +246247 1 0 +242248 1 0 +248249 2 0 +248250 1 0 +250251 1 0 +251252 1 0 +252253 1 0 +252254 1 0 +251255 1 0 +255256 2 0 +255257 1 0 + 67258 1 0 +258259 1 0 +258260 1 0 + 63261 1 0 +261262 1 0 +262263 1 0 +262264 1 0 + 59265 1 0 +265266 1 0 +266267 1 0 +267268 2 0 +268269 1 0 +269270 2 0 +270271 1 0 +269272 1 0 + 55273 1 0 +273274 1 0 +274275 1 0 +274276 1 0 + 51277 1 0 + 47278 1 0 +278279 1 0 +279280 1 0 +280281 2 0 +280282 1 0 + 43283 1 0 +283284 1 0 +283285 1 0 + 39286 1 0 +286287 1 0 +287288 1 0 +287289 1 0 + 35290 1 0 +290291 1 0 +291292 2 0 +292293 1 0 +293294 1 0 +294295 2 0 + 31296 1 0 +296297 1 0 + 23298 1 0 +298299 1 0 +299300 2 0 +299301 1 0 +301302 1 0 +302303 1 0 +303304 1 0 +303305 1 0 +301306 1 0 +306307 1 0 +307308 2 0 +307309 1 0 +309310 1 0 +310311 1 0 +311312 2 0 +312313 1 0 +313314 1 0 +314315 2 0 +309316 1 0 +316317 1 0 +317318 2 0 +317319 1 0 +319320 1 0 +320321 1 0 +321322 1 0 +322323 2 0 +322324 1 0 +319325 1 0 +325326 1 0 +326327 2 0 +326328 1 0 +328329 1 0 +329330 1 0 +330331 2 0 +330332 1 0 +328333 1 0 +333334 1 0 +334335 2 0 +334336 1 0 +336337 1 0 +337338 1 0 +337339 1 0 +336340 1 0 +340341 1 0 +341342 2 0 +341343 1 0 +343344 1 0 +344345 1 0 +345346 2 0 +346347 1 0 +347348 2 0 +348349 1 0 +349350 2 0 +343351 1 0 + 18352 1 0 +352353 2 0 +352354 1 0 +354355 1 0 +355356 1 0 +356357 2 0 +356358 1 0 +358359 1 0 +359360 1 0 +360361 2 0 +360362 1 0 +359363 1 0 +363364 1 0 +355365 1 0 +365366 1 0 +365367 1 0 + 14368 1 0 +368369 1 0 +369370 2 0 +369371 1 0 +371372 1 0 +372373 1 0 +373374 1 0 +374375 2 0 +374376 1 0 +371377 1 0 +377378 1 0 +378379 2 0 +378380 1 0 +380381 1 0 +381382 1 0 +382383 1 0 +383384 2 0 +383385 1 0 +380386 1 0 +386387 1 0 +387388 2 0 +387389 1 0 +389390 1 0 +390391 1 0 +390392 1 0 +389393 1 0 +393394 1 0 +394395 2 0 +394396 1 0 +396397 1 0 +397398 1 0 +397399 1 0 +399400 1 0 +396401 1 0 +401402 1 0 +402403 2 0 +402404 1 0 +404405 1 0 +362 5 1 0 +110 9 1 0 +295291 1 0 +315311 1 0 +350345 1 0 +124119 2 0 +150145 2 0 +201196 1 0 +212207 1 0 +223218 2 0 +238234 1 0 +271266 2 0 + 1406 1 0 + 1407 1 0 + 1408 1 0 + 2409 1 0 + 2410 1 0 + 3411 1 0 + 4412 1 0 + 4413 1 0 + 4414 1 0 + 5415 1 0 + 8416 1 0 + 9417 1 0 + 10418 1 0 + 10419 1 0 + 13420 1 0 + 13421 1 0 + 14422 1 0 + 17423 1 0 + 18424 1 0 + 19425 1 0 + 19426 1 0 + 22427 1 0 + 22428 1 0 + 23429 1 0 + 26430 1 0 + 27431 1 0 + 27432 1 0 + 30433 1 0 + 31434 1 0 + 34435 1 0 + 35436 1 0 + 38437 1 0 + 39438 1 0 + 42439 1 0 + 43440 1 0 + 46441 1 0 + 47442 1 0 + 50443 1 0 + 51444 1 0 + 54445 1 0 + 55446 1 0 + 58447 1 0 + 59448 1 0 + 62449 1 0 + 63450 1 0 + 66451 1 0 + 67452 1 0 + 70453 1 0 + 71454 1 0 + 72455 1 0 + 72456 1 0 + 75457 1 0 + 75458 1 0 + 76459 1 0 + 77460 1 0 + 80461 1 0 + 81462 1 0 + 84463 1 0 + 85464 1 0 + 88465 1 0 + 89466 1 0 + 92467 1 0 + 93468 1 0 + 96469 1 0 + 97470 1 0 +100471 1 0 +101472 1 0 +104473 1 0 +105474 1 0 +108475 1 0 +109476 1 0 +112477 1 0 +112478 1 0 +113479 1 0 +114480 1 0 +114481 1 0 +115482 1 0 +116483 1 0 +116484 1 0 +116485 1 0 +117486 1 0 +117487 1 0 +117488 1 0 +118489 1 0 +118490 1 0 +120491 1 0 +121492 1 0 +123493 1 0 +124494 1 0 +125495 1 0 +126496 1 0 +126497 1 0 +127498 1 0 +127499 1 0 +130500 1 0 +130501 1 0 +131502 1 0 +131503 1 0 +132504 1 0 +133505 1 0 +133506 1 0 +133507 1 0 +134508 1 0 +134509 1 0 +134510 1 0 +135511 1 0 +135512 1 0 +136513 1 0 +136514 1 0 +139515 1 0 +140516 1 0 +140517 1 0 +143518 1 0 +143519 1 0 +144520 1 0 +144521 1 0 +146522 1 0 +147523 1 0 +149524 1 0 +150525 1 0 +151526 1 0 +154527 1 0 +155528 1 0 +156529 1 0 +156530 1 0 +159531 1 0 +159532 1 0 +162533 1 0 +165534 1 0 +166535 1 0 +166536 1 0 +169537 1 0 +170538 1 0 +171539 1 0 +171540 1 0 +172541 1 0 +172542 1 0 +175543 1 0 +178544 1 0 +179545 1 0 +180546 1 0 +180547 1 0 +181548 1 0 +181549 1 0 +182550 1 0 +182551 1 0 +183552 1 0 +185553 1 0 +186554 1 0 +186555 1 0 +189556 1 0 +190557 1 0 +190558 1 0 +193559 1 0 +194560 1 0 +195561 1 0 +195562 1 0 +197563 1 0 +198564 1 0 +199565 1 0 +200566 1 0 +201567 1 0 +204568 1 0 +205569 1 0 +206570 1 0 +206571 1 0 +208572 1 0 +209573 1 0 +210574 1 0 +211575 1 0 +212576 1 0 +215577 1 0 +216578 1 0 +217579 1 0 +217580 1 0 +219581 1 0 +220582 1 0 +222583 1 0 +223584 1 0 +224585 1 0 +227586 1 0 +228587 1 0 +229588 1 0 +230589 1 0 +230590 1 0 +230591 1 0 +231592 1 0 +235593 1 0 +235594 1 0 +236595 1 0 +236596 1 0 +237597 1 0 +237598 1 0 +238599 1 0 +241600 1 0 +242601 1 0 +243602 1 0 +243603 1 0 +244604 1 0 +244605 1 0 +245606 1 0 +245607 1 0 +246608 1 0 +246609 1 0 +247610 1 0 +247611 1 0 +250612 1 0 +251613 1 0 +252614 1 0 +253615 1 0 +253616 1 0 +253617 1 0 +254618 1 0 +257619 1 0 +258620 1 0 +259621 1 0 +259622 1 0 +259623 1 0 +260624 1 0 +260625 1 0 +260626 1 0 +261627 1 0 +261628 1 0 +262629 1 0 +263630 1 0 +263631 1 0 +263632 1 0 +264633 1 0 +264634 1 0 +264635 1 0 +265636 1 0 +265637 1 0 +267638 1 0 +268639 1 0 +270640 1 0 +271641 1 0 +272642 1 0 +273643 1 0 +273644 1 0 +274645 1 0 +275646 1 0 +275647 1 0 +275648 1 0 +276649 1 0 +276650 1 0 +276651 1 0 +277652 1 0 +277653 1 0 +277654 1 0 +278655 1 0 +278656 1 0 +279657 1 0 +279658 1 0 +282659 1 0 +283660 1 0 +284661 1 0 +284662 1 0 +284663 1 0 +285664 1 0 +285665 1 0 +285666 1 0 +286667 1 0 +286668 1 0 +287669 1 0 +288670 1 0 +288671 1 0 +288672 1 0 +289673 1 0 +289674 1 0 +289675 1 0 +290676 1 0 +290677 1 0 +292678 1 0 +293679 1 0 +294680 1 0 +296681 1 0 +296682 1 0 +297683 1 0 +298684 1 0 +301685 1 0 +302686 1 0 +302687 1 0 +303688 1 0 +304689 1 0 +304690 1 0 +304691 1 0 +305692 1 0 +305693 1 0 +305694 1 0 +306695 1 0 +309696 1 0 +310697 1 0 +310698 1 0 +312699 1 0 +313700 1 0 +314701 1 0 +316702 1 0 +319703 1 0 +320704 1 0 +320705 1 0 +321706 1 0 +321707 1 0 +324708 1 0 +324709 1 0 +325710 1 0 +328711 1 0 +329712 1 0 +329713 1 0 +332714 1 0 +332715 1 0 +333716 1 0 +336717 1 0 +337718 1 0 +338719 1 0 +338720 1 0 +338721 1 0 +339722 1 0 +339723 1 0 +339724 1 0 +340725 1 0 +343726 1 0 +344727 1 0 +344728 1 0 +346729 1 0 +347730 1 0 +348731 1 0 +349732 1 0 +350733 1 0 +351734 1 0 +351735 1 0 +354736 1 0 +355737 1 0 +358738 1 0 +359739 1 0 +362740 1 0 +363741 1 0 +363742 1 0 +364743 1 0 +365744 1 0 +366745 1 0 +366746 1 0 +366747 1 0 +367748 1 0 +368749 1 0 +371750 1 0 +372751 1 0 +372752 1 0 +373753 1 0 +373754 1 0 +376755 1 0 +376756 1 0 +377757 1 0 +380758 1 0 +381759 1 0 +381760 1 0 +382761 1 0 +382762 1 0 +385763 1 0 +386764 1 0 +389765 1 0 +390766 1 0 +391767 1 0 +391768 1 0 +391769 1 0 +392770 1 0 +392771 1 0 +392772 1 0 +393773 1 0 +396774 1 0 +397775 1 0 +398776 1 0 +398777 1 0 +398778 1 0 +399779 1 0 +399780 1 0 +400781 1 0 +400782 1 0 +400783 1 0 +401784 1 0 +404785 1 0 +404786 1 0 +405787 1 0 +405788 1 0 +M END diff --git a/structures_3d/PBGKTOXHQIOBKM-UHFFFAOYSA-N.xyz b/structures_3d/PBGKTOXHQIOBKM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bae8ce5eda37c29515cc0a6ab06de46222506b72 --- /dev/null +++ b/structures_3d/PBGKTOXHQIOBKM-UHFFFAOYSA-N.xyz @@ -0,0 +1,790 @@ +788 + +C -15.172517 -9.483301 2.106064 +C -15.089939 -8.627711 0.848757 +C -15.608516 -9.337557 -0.407674 +C -17.123852 -9.515221 -0.425338 +C -15.119099 -8.635655 -1.696597 +C -13.570093 -8.825424 -1.730578 +O -13.098856 -9.958219 -1.835708 +N -12.782801 -7.723036 -1.410985 +C -11.404056 -7.935741 -0.948894 +C -10.738724 -6.722878 -0.306705 +S -11.239052 -6.518234 1.462477 +S -11.722620 -4.520008 1.639231 +C -13.509901 -4.550602 1.338118 +C -14.417751 -4.531931 2.561345 +C -14.852830 -3.116271 3.033126 +O -15.169290 -2.858885 4.191179 +N -15.196583 -2.255897 1.981996 +C -16.337388 -1.355387 2.179448 +C -16.013207 0.120129 2.493419 +S -14.320092 0.572159 3.001730 +S -13.304130 0.658477 1.207509 +C -13.814013 2.287463 0.496805 +C -13.618696 3.504401 1.395766 +C -12.370238 4.313494 1.034628 +O -11.340129 4.238974 1.705318 +N -12.427266 5.088745 -0.106712 +C -11.545222 6.234354 -0.187011 +C -12.026155 7.324234 0.790697 +O -13.079585 7.237852 1.425566 +N -11.175189 8.402682 0.897442 +C -11.395781 9.416133 1.940873 +C -10.087827 10.193075 2.160818 +O -10.095951 11.407948 2.396862 +N -8.933228 9.450784 2.192144 +C -7.757473 9.967021 2.923899 +C -7.095415 11.270392 2.362122 +O -6.204595 11.875554 2.960256 +N -7.477403 11.602397 1.083855 +C -7.184661 12.889441 0.445011 +C -5.774762 13.067364 -0.166802 +O -5.614165 13.805890 -1.140833 +N -4.708556 12.503002 0.501217 +C -3.335937 12.915648 0.164767 +C -2.427241 12.668401 1.406257 +O -2.880070 12.331490 2.496174 +N -1.083213 12.943874 1.243854 +C -0.154278 12.716764 2.346601 +C 0.131131 11.184290 2.400310 +O -0.327849 10.399654 1.570693 +N 0.976468 10.753989 3.417202 +C 0.998733 9.303503 3.690197 +C 1.670772 8.474773 2.574795 +O 1.347528 7.322732 2.318383 +N 2.775602 9.082045 2.004748 +C 3.379357 8.560424 0.760561 +C 4.903980 8.754997 0.750962 +O 5.546025 8.948952 -0.281364 +N 5.533945 8.611107 1.963878 +C 6.947693 9.023632 2.147474 +C 8.023332 8.017902 1.641111 +O 9.098609 7.840168 2.221510 +N 7.779829 7.508483 0.376734 +C 8.842394 6.897123 -0.437313 +C 9.067152 5.389008 -0.044780 +O 8.822503 4.959319 1.073527 +N 9.676558 4.592081 -1.012442 +C 10.397656 3.345245 -0.712289 +C 9.550752 2.070842 -0.414371 +O 8.663834 1.997150 0.441324 +N 9.928799 0.962844 -1.176805 +C 9.897727 -0.433512 -0.627492 +C 8.941219 -1.352904 -1.403998 +S 9.519839 -3.097190 -1.826921 +S 8.842801 -4.245262 -0.247394 +C 10.326884 -5.007108 0.609788 +C 11.001236 -6.229302 -0.068593 +N 10.215701 -7.425826 -0.450817 +C 8.973616 -7.800824 0.011904 +O 8.289366 -7.114043 0.787004 +C 8.468121 -9.163066 -0.560178 +N 7.155718 -9.549679 -0.025907 +C 7.019563 -9.866328 1.310781 +O 7.898314 -9.644217 2.137447 +C 5.621272 -10.356729 1.740482 +N 4.984728 -11.209168 0.740257 +C 5.311018 -12.549087 0.676300 +O 6.188300 -13.046327 1.398160 +C 4.589705 -13.401817 -0.384506 +N 3.288523 -12.886512 -0.828712 +C 3.199175 -12.033883 -1.902817 +O 4.178882 -11.415086 -2.308960 +C 1.868740 -12.102167 -2.678697 +N 0.767021 -12.588498 -1.837018 +C -0.457301 -11.952146 -1.944072 +O -0.569923 -10.915767 -2.600973 +C -1.659033 -12.682259 -1.263661 +N -2.914723 -12.103033 -1.705849 +C -3.244426 -10.783108 -1.466500 +O -2.538155 -10.025751 -0.800702 +C -4.463827 -10.269183 -2.257243 +N -5.546083 -11.255492 -2.320494 +C -6.217925 -11.667012 -1.195766 +O -5.848430 -11.411245 -0.050270 +C -7.504332 -12.454109 -1.475941 +N -8.549539 -11.513328 -1.883745 +C -8.708573 -11.028042 -3.162692 +O -7.897503 -11.263922 -4.071969 +C -10.079501 -10.465482 -3.487039 +N -10.612437 -9.781250 -2.318993 +C -10.536279 -8.419157 -2.134704 +O -9.896213 -7.665915 -2.871886 +C -10.969925 -11.640426 -3.911097 +O -11.521599 -12.337334 -2.783425 +C -7.327266 -13.610079 -2.497235 +C -6.380196 -14.712385 -2.005627 +C -7.087163 -15.618550 -1.008985 +C -5.869128 -15.526507 -3.193036 +C -4.033933 -9.789915 -3.679137 +C -4.062152 -10.863524 -4.742151 +C -5.214226 -11.019828 -5.532320 +C -5.357877 -12.132762 -6.365438 +C -4.342457 -13.067391 -6.445918 +C -3.154290 -12.881811 -5.730415 +C -3.023924 -11.779256 -4.888314 +O -4.518204 -14.147201 -7.271438 +C -1.493083 -12.806376 0.254592 +C -2.679972 -13.391822 1.023696 +C -3.142491 -14.743468 0.515514 +O -3.138621 -15.097729 -0.645854 +N -3.737052 -15.522539 1.473070 +C 2.119845 -12.997024 -3.908801 +C 0.929585 -13.231749 -4.848740 +C 1.448485 -13.703910 -6.204419 +C -0.014934 -14.313253 -4.314680 +C 4.433957 -14.867781 0.054622 +C 3.898633 -15.034374 1.475458 +C 2.942368 -16.179169 1.586792 +O 1.870896 -16.180978 2.178948 +O 3.375689 -17.285404 0.937560 +C 4.691213 -9.236418 2.204183 +C 4.929564 -7.897997 1.540676 +O 4.301368 -7.483325 0.572537 +N 5.899247 -7.130547 2.139067 +C 8.439984 -9.084658 -2.098468 +C 8.369780 -10.415427 -2.792656 +C 9.517789 -11.229367 -2.929117 +C 9.457174 -12.423975 -3.654835 +C 8.249255 -12.818697 -4.228425 +C 7.101453 -12.049012 -4.074702 +C 7.165983 -10.841603 -3.364161 +O 8.137117 -13.949838 -4.997133 +C 12.270585 -6.814458 0.665432 +O 13.261314 -7.152054 -0.013700 +N 12.163573 -7.086889 1.999605 +C 13.295289 -7.415707 2.866907 +C 13.753710 -6.289772 3.842812 +C 12.738080 -5.163225 3.930240 +O 12.297122 -4.653187 2.902923 +N 12.038751 -5.034320 5.097259 +C 13.065937 -8.769265 3.594759 +O 13.677353 -9.202204 4.564772 +O 12.136621 -9.551618 2.970645 +C 11.350073 -0.913851 -0.739362 +O 11.933142 -1.440435 0.196527 +N 11.919578 -0.730579 -2.007190 +C 13.299500 -1.159705 -2.194536 +C 14.215283 -0.260035 -1.354295 +O 14.440583 0.922048 -1.619027 +N 14.648410 -0.810972 -0.171735 +C 15.421141 0.011338 0.725600 +C 15.397372 -0.471386 2.168442 +C 15.977014 -1.872698 2.383114 +C 16.039906 -2.176881 3.854481 +O 15.340420 -1.699498 4.734186 +O 17.015397 -3.057775 4.153252 +C 16.830938 0.104393 0.124519 +O 17.426009 -0.870569 -0.362733 +N 17.410906 1.359855 0.155641 +C 18.589983 1.575683 -0.680158 +C 18.199210 1.791398 -2.155499 +C 19.382058 1.643106 -3.124526 +C 19.738751 0.179830 -3.345204 +N 20.496246 -0.054232 -4.549311 +C 20.874978 -1.309859 -4.953701 +N 20.350639 -2.429596 -4.581918 +N 21.925893 -1.292513 -5.783560 +C 19.355117 2.772598 -0.146747 +O 19.866666 3.617327 -0.901054 +N 19.604395 2.765729 1.215412 +C 20.244291 3.963294 1.773711 +C 21.679317 4.082376 1.236394 +O 22.108216 5.116652 0.743638 +N 22.408508 2.909129 1.301093 +C 23.550683 2.725271 0.422223 +C 23.106138 2.511695 -1.060918 +C 22.981189 1.057583 -1.476736 +C 23.754628 0.583639 -2.545748 +C 23.868955 -0.783443 -2.777265 +C 23.169221 -1.693441 -1.981857 +C 22.345688 -1.236882 -0.953932 +C 22.240132 0.134543 -0.712847 +C 24.447309 1.563994 0.920587 +O 24.178875 0.864689 1.904123 +N 25.524920 1.349648 0.091282 +C 26.230832 0.054448 -0.024289 +C 27.275539 -0.034448 1.084845 +C 28.208428 -1.257307 1.039253 +C 27.977176 -2.347994 1.862271 +C 28.728382 -3.485435 1.800678 +C 29.716987 -3.557970 0.772213 +C 30.061385 -2.432100 0.003624 +C 29.298516 -1.290562 0.124300 +C 26.853473 0.074798 -1.453140 +O 27.195301 -0.926704 -2.075591 +N 27.087983 1.361593 -1.929104 +C 28.192284 1.540539 -2.889762 +C 27.965466 2.820824 -3.684108 +C 28.913526 3.081663 -4.824080 +C 29.514831 4.337562 -4.934911 +C 30.362471 4.643308 -5.997942 +C 30.606286 3.672302 -6.968728 +C 30.000355 2.420927 -6.887864 +C 29.157940 2.122742 -5.829552 +O 31.416819 3.937679 -8.031524 +C 29.419830 1.639494 -1.948661 +O 29.278221 1.913809 -0.755660 +N 30.663874 1.370541 -2.456596 +C 31.838473 1.428284 -1.542832 +C 33.112368 1.190755 -2.385772 +C 33.260528 -0.299395 -2.705617 +O 33.026530 1.890645 -3.640356 +C 31.900330 2.859905 -0.936371 +O 31.708333 3.824139 -1.680558 +N 32.136356 3.083009 0.425131 +C 31.066954 3.881899 1.030180 +C 30.359057 2.898927 2.008272 +C 31.244535 1.639840 2.035588 +C 32.536839 2.168904 1.482486 +C 33.745998 1.254499 1.323986 +O 33.976609 0.596250 0.308794 +N 34.668507 1.327218 2.351692 +C 36.018347 0.704548 2.229787 +C 36.533628 0.522626 3.672739 +C 37.907322 -0.123462 3.884869 +C 38.353774 0.008472 5.355713 +C 37.575959 -0.904330 6.296095 +N 37.941884 -0.639230 7.680931 +C 36.947448 1.628477 1.393272 +O 38.167961 1.579567 1.469195 +N 36.312756 2.476147 0.509315 +C 37.026059 3.407865 -0.375608 +C 38.196031 4.209457 0.247920 +C 37.850932 4.794658 1.617312 +O 39.412536 3.467331 0.368844 +C 37.440009 2.670439 -1.660172 +O 37.217922 1.492835 -1.916761 +O 37.938733 3.500054 -2.607322 +C 11.538885 3.565596 0.326693 +C 12.190576 2.256163 0.781265 +C 12.650904 4.443598 -0.276107 +C 8.544982 7.169062 -1.935748 +C 9.669727 7.852587 -2.759233 +C 9.986279 9.263401 -2.251352 +C 10.973633 7.064563 -2.870032 +C 7.168091 9.423108 3.618068 +C 8.204626 10.504907 3.812681 +C 9.499199 10.193337 4.269362 +C 10.437085 11.207076 4.456432 +C 10.087358 12.527218 4.212604 +C 8.810771 12.855107 3.744320 +C 7.887587 11.843854 3.544318 +O 11.022763 13.504955 4.474279 +C 2.727552 9.198534 -0.479983 +C 2.605202 10.732477 -0.480864 +C 1.917569 11.197530 -1.761406 +C 3.921141 11.495583 -0.328336 +C 1.734022 9.040642 4.990647 +C 1.139885 13.521836 2.136236 +C 0.921607 15.038621 2.073116 +C 0.118123 15.494025 0.892169 +O -1.001477 16.003015 0.920830 +O 0.737554 15.256653 -0.280719 +C -2.910932 12.268776 -1.172686 +C -1.807501 13.050924 -1.897541 +C -2.533218 10.797477 -1.030598 +C -7.456669 14.150946 1.286308 +C -8.846954 14.295720 1.910098 +C -9.978961 14.104717 0.904211 +C -8.965302 15.682292 2.544482 +C -7.923499 10.001818 4.464331 +C -8.903224 11.004774 4.972759 +C -8.680110 12.328158 5.324683 +N -9.915122 12.831348 5.628763 +C -10.818251 11.817673 5.479335 +N -10.232872 10.701534 5.109480 +C -12.542077 10.411726 1.647943 +O -12.793784 11.250332 2.780364 +N -14.826610 4.345604 1.516380 +C -15.551148 4.794428 0.427489 +O -15.179676 4.588293 -0.719865 +C -16.860920 5.529218 0.808561 +C -17.909856 4.555690 1.377613 +C -18.150401 3.224246 0.617218 +C -19.244436 2.449225 1.358010 +C -18.564641 3.395779 -0.849009 +N -17.413052 6.318825 -0.298348 +C -18.107109 7.470995 -0.019951 +O -18.009308 8.028624 1.080626 +C -18.985119 8.070105 -1.139632 +C -18.065000 8.926823 -2.020843 +C -18.673034 9.632773 -3.196935 +C -19.940781 10.167147 -3.337693 +N -19.925121 10.850240 -4.518845 +C -18.679256 10.692940 -5.061443 +N -17.899177 9.963408 -4.282580 +N -20.052588 8.877934 -0.484765 +C -21.057868 8.210281 0.198462 +O -20.844206 7.120580 0.737632 +C -22.438763 8.947010 0.322411 +C -22.567846 10.179467 1.224743 +C -22.119089 11.540866 0.691261 +C -20.625124 11.647993 0.558663 +O -19.835304 11.096058 1.318087 +N -20.163752 12.390114 -0.467376 +N -22.976495 9.134375 -1.026048 +C -23.422438 8.022486 -1.714935 +O -23.575517 6.932883 -1.135600 +C -23.541749 8.085459 -3.270200 +C -24.439275 6.895550 -3.698308 +C -25.893702 7.233823 -3.486274 +O -26.426723 8.138906 -4.156358 +N -26.576646 6.430902 -2.638877 +N -23.989942 9.311323 -3.973005 +C -23.894404 10.594506 -3.478661 +O -22.906168 11.011597 -2.868885 +C -25.207580 11.373345 -3.658308 +C -25.348940 12.275659 -4.890709 +C -24.878932 11.608015 -6.175503 +C -26.822107 12.669558 -5.056456 +N -25.580719 11.996223 -2.390219 +C -25.159237 13.230242 -1.949720 +O -24.251940 13.858700 -2.475094 +C -25.972240 13.760889 -0.743177 +C -27.448860 13.999496 -1.147041 +C -27.785567 15.072211 -2.167868 +C -29.138473 15.235108 -2.526233 +C -29.514760 16.229774 -3.432017 +C -28.561085 17.077421 -3.987747 +C -27.215151 16.910852 -3.662419 +C -26.839009 15.913248 -2.760089 +N -25.309008 14.914359 -0.093682 +C -17.272085 -1.396404 0.950064 +O -18.229524 -0.614302 0.819428 +N -17.044152 -2.420365 0.030773 +C -18.003127 -2.665944 -1.040413 +C -17.287634 -3.342187 -2.230438 +O -17.135423 -2.742553 -3.296423 +N -16.777334 -4.629849 -2.035194 +C -15.839692 -5.129230 -3.060027 +C -15.650659 -6.653524 -3.069539 +O -15.485692 -7.282669 -4.109148 +N -15.554806 -7.236796 -1.812121 +C -14.454676 -4.471954 -2.868835 +O -13.835014 -4.872442 -1.627279 +C -19.223834 -3.451375 -0.553460 +C -20.513915 -3.073646 -1.270628 +O -19.452749 -3.255981 0.849964 +N -15.721792 -5.133682 2.194547 +C -16.465512 -5.811968 3.145679 +O -15.928037 -6.236946 4.179385 +C -17.993117 -5.994434 2.804522 +C -18.223189 -6.458772 1.359420 +C -19.683484 -6.476490 0.928278 +C -20.362444 -7.760491 1.311384 +O -20.254413 -8.800207 0.682048 +N -21.041808 -7.729842 2.488822 +N -18.539538 -6.943865 3.748139 +C -18.796635 -6.560830 5.045679 +O -18.524740 -5.433354 5.449847 +C -19.320113 -7.691277 5.940122 +C -20.159788 -7.157618 7.112044 +C -21.339944 -6.260406 6.730847 +C -22.568267 -7.005885 6.293579 +O -23.396623 -7.494411 7.055049 +O -22.700864 -7.063103 4.956961 +N -20.020297 -8.730900 5.168377 +C -19.878783 -10.053949 5.539928 +O -19.186528 -10.421928 6.489086 +C -20.597677 -11.107826 4.644324 +C -19.577618 -12.071367 4.010548 +C -18.705553 -11.416596 2.945140 +C -20.271978 -13.290656 3.404643 +N -21.524120 -10.542284 3.636729 +C -22.843703 -10.353623 4.017492 +O -23.153365 -10.367489 5.206216 +C -23.860133 -9.974227 2.885963 +C -23.700075 -10.772154 1.582865 +C -23.948250 -12.273932 1.769287 +C -24.601469 -10.182330 0.496017 +C -24.304954 -10.776648 -0.871639 +N -25.201925 -10.092238 3.447752 +C -25.699490 -9.067052 4.218294 +O -25.154149 -7.962791 4.254605 +C -26.967610 -9.413466 5.019567 +N -27.508106 -10.754113 4.721718 +H -14.523969 -9.062620 2.893961 +H -14.833869 -10.511184 1.913830 +H -16.192372 -9.513979 2.499435 +H -15.610723 -7.683391 1.010304 +H -14.034214 -8.366543 0.750911 +H -15.192698 -10.356675 -0.394345 +H -17.640982 -8.575440 -0.650705 +H -17.413759 -10.241671 -1.197355 +H -17.495747 -9.898374 0.531708 +H -15.475173 -9.197269 -2.575920 +H -13.253684 -6.882717 -1.108808 +H -11.425691 -8.758016 -0.215172 +H -10.899095 -5.812244 -0.898841 +H -9.654084 -6.889493 -0.258515 +H -13.719982 -3.706423 0.674984 +H -13.740356 -5.446969 0.752732 +H -13.973034 -5.048255 3.406383 +H -14.364334 -1.761491 1.646360 +H -16.945525 -1.752379 3.015911 +H -16.673505 0.457772 3.303622 +H -16.262427 0.773842 1.640070 +H -13.259768 2.409752 -0.437292 +H -14.866786 2.155264 0.219467 +H -13.431022 3.211994 2.432429 +H -13.333664 5.164151 -0.581249 +H -10.527272 5.920871 0.069552 +H -11.552594 6.626656 -1.207360 +H -10.309962 8.415492 0.370759 +H -11.615531 8.888337 2.874803 +H -9.093828 8.458348 2.309419 +H -6.993839 9.205546 2.715206 +H -8.333993 11.157027 0.782378 +H -7.847748 12.898061 -0.426551 +H -4.860669 12.140954 1.443389 +H -3.368551 14.004929 0.038535 +H -0.700943 12.817782 0.323083 +H -0.636562 12.997485 3.290329 +H 0.991349 11.354996 4.234902 +H -0.041727 8.973902 3.773385 +H 2.876248 10.072542 2.193409 +H 3.217752 7.474752 0.720651 +H 5.081036 8.058878 2.678826 +H 7.068474 9.919254 1.523764 +H 6.986304 7.915135 -0.114318 +H 9.771524 7.398927 -0.155811 +H 9.788485 4.957662 -1.942839 +H 10.897722 3.131437 -1.666311 +H 10.629714 1.110010 -1.888301 +H 9.630967 -0.396529 0.438596 +H 8.745038 -0.888074 -2.382732 +H 7.967770 -1.381555 -0.884667 +H 11.063192 -4.216709 0.771678 +H 9.954498 -5.311299 1.593866 +H 11.387466 -5.865845 -1.033397 +H 10.758142 -8.146547 -0.914961 +H 9.189398 -9.929036 -0.228349 +H 6.456669 -9.904773 -0.670135 +H 5.784715 -10.995235 2.614437 +H 4.437244 -10.797523 -0.023518 +H 5.259707 -13.399708 -1.257536 +H 2.452826 -13.075209 -0.289056 +H 1.668728 -11.076214 -3.001546 +H 0.785603 -13.556164 -1.541724 +H -1.637812 -13.687160 -1.697008 +H -3.587794 -12.692324 -2.190498 +H -4.856447 -9.416300 -1.692905 +H -6.107645 -11.259769 -3.170880 +H -7.843767 -12.870066 -0.534103 +H -9.270426 -11.287675 -1.212324 +H -9.953096 -9.744965 -4.302533 +H -11.385319 -10.249488 -1.847663 +H -10.406509 -12.368696 -4.509773 +H -11.803022 -11.302185 -4.525648 +H -12.315233 -11.830376 -2.495822 +H -6.935911 -13.234519 -3.447742 +H -8.316467 -14.036264 -2.732602 +H -5.519756 -14.255028 -1.521962 +H -6.465076 -16.485644 -0.761961 +H -7.299705 -15.087624 -0.074857 +H -8.036612 -15.994031 -1.406371 +H -6.674588 -16.082613 -3.679295 +H -5.100272 -16.233192 -2.864416 +H -5.409536 -14.872474 -3.944780 +H -4.730058 -8.989905 -3.980948 +H -3.050934 -9.305683 -3.644890 +H -6.030753 -10.309998 -5.461521 +H -6.280043 -12.270486 -6.925162 +H -2.344022 -13.594699 -5.811107 +H -2.100281 -11.652009 -4.322061 +H -3.694226 -14.663810 -7.262874 +H -0.609386 -13.430682 0.454789 +H -1.251617 -11.820953 0.673498 +H -2.400549 -13.477866 2.080494 +H -3.538266 -12.713126 0.958196 +H -4.209261 -16.367952 1.167453 +H -3.555022 -15.392508 2.468657 +H 2.514455 -13.970066 -3.575246 +H 2.944508 -12.547974 -4.481091 +H 0.383281 -12.297977 -5.002914 +H 0.615157 -13.875434 -6.902888 +H 2.112271 -12.963186 -6.666601 +H 2.002409 -14.644616 -6.104731 +H -0.446354 -14.924739 -5.119007 +H -0.857260 -13.869344 -3.779680 +H 0.492777 -15.002737 -3.627619 +H 3.783222 -15.372565 -0.671289 +H 5.403878 -15.368908 -0.006721 +H 3.362246 -14.145628 1.809622 +H 4.713613 -15.206143 2.181237 +H 2.647921 -17.928846 1.032882 +H 4.855868 -9.077111 3.285558 +H 3.637040 -9.548222 2.120108 +H 6.139278 -6.329865 1.561896 +H 6.754482 -7.593950 2.430273 +H 7.600467 -8.445228 -2.411623 +H 9.323725 -8.562144 -2.489562 +H 10.463323 -10.911296 -2.502547 +H 10.355069 -13.013828 -3.773177 +H 6.168452 -12.362507 -4.520286 +H 6.264962 -10.239805 -3.283015 +H 9.033545 -14.253174 -5.208459 +H 11.285593 -6.855153 2.459509 +H 14.142750 -7.657194 2.197453 +H 13.934179 -6.697301 4.843961 +H 14.679122 -5.819205 3.489106 +H 11.694162 -5.908204 5.537824 +H 11.310809 -4.310342 5.042999 +H 11.882111 -10.234968 3.619119 +H 11.306236 -0.952630 -2.772301 +H 13.379663 -2.219151 -1.931671 +H 13.579305 -1.023496 -3.249789 +H 14.783719 -1.814214 -0.138412 +H 14.979746 1.016890 0.714539 +H 14.364279 -0.459117 2.529592 +H 15.944419 0.240259 2.795355 +H 16.998959 -1.917951 1.980699 +H 15.366142 -2.640371 1.893557 +H 16.946637 -3.144046 5.128323 +H 16.799369 2.151542 0.271083 +H 19.235563 0.697640 -0.604966 +H 17.396207 1.121798 -2.455989 +H 17.794411 2.791347 -2.283275 +H 19.118218 2.132108 -4.075832 +H 20.288598 2.140593 -2.752944 +H 20.332637 -0.149788 -2.468182 +H 18.801599 -0.420404 -3.357435 +H 21.196529 0.641880 -4.776496 +H 19.533108 -2.235984 -3.981783 +H 22.024410 -2.270809 -6.086649 +H 22.790474 -1.158476 -5.229511 +H 18.942312 2.261242 1.792301 +H 20.254142 3.909032 2.864490 +H 19.672401 4.840288 1.440349 +H 21.917017 2.068198 1.589149 +H 24.142530 3.635147 0.484531 +H 23.866943 2.985102 -1.697193 +H 22.182837 3.041850 -1.314191 +H 24.367878 1.270383 -3.126746 +H 24.539726 -1.148096 -3.549627 +H 23.259499 -2.763490 -2.170361 +H 21.810500 -1.944023 -0.329494 +H 21.639438 0.453313 0.132972 +H 25.386875 1.741568 -0.829040 +H 25.516476 -0.766858 0.010610 +H 26.762196 -0.021219 2.060527 +H 27.907122 0.864835 1.091980 +H 27.131232 -2.345629 2.556449 +H 28.529675 -4.399149 2.378853 +H 30.221731 -4.528727 0.579822 +H 30.857850 -2.520990 -0.743637 +H 29.477165 -0.483534 -0.603645 +H 27.179706 2.042964 -1.168813 +H 28.268728 0.648366 -3.526226 +H 27.990114 3.675219 -2.988848 +H 26.943753 2.817116 -4.093413 +H 29.314450 5.114981 -4.186702 +H 30.808402 5.635328 -6.052212 +H 30.191975 1.686396 -7.666377 +H 28.670528 1.158174 -5.801419 +H 31.699670 4.869687 -7.969497 +H 30.843071 1.399525 -3.458910 +H 31.694382 0.662889 -0.766951 +H 34.016852 1.553719 -1.887569 +H 33.271933 -0.907784 -1.792990 +H 32.432285 -0.658833 -3.334873 +H 34.183660 -0.493140 -3.269527 +H 32.808490 2.819815 -3.429109 +H 31.557937 4.687112 1.581401 +H 30.354859 4.327357 0.319438 +H 30.284862 3.357703 3.001508 +H 29.341131 2.671688 1.667751 +H 30.817695 0.864083 1.396703 +H 31.338424 1.217669 3.042873 +H 32.910893 2.876174 2.248667 +H 34.708480 2.209966 2.834854 +H 35.924707 -0.252986 1.720776 +H 35.790330 -0.079641 4.210897 +H 36.546224 1.502181 4.167425 +H 37.902318 -1.179272 3.579975 +H 38.678745 0.372540 3.290355 +H 39.427948 -0.217631 5.424990 +H 38.242213 1.058430 5.661837 +H 36.498529 -0.761732 6.191220 +H 37.794932 -1.948977 6.055486 +H 37.439003 -1.283561 8.289939 +H 37.624636 0.294431 7.942051 +H 35.568970 1.979981 0.014357 +H 36.245417 4.118482 -0.682980 +H 38.437770 5.045251 -0.417168 +H 37.607363 4.024425 2.363778 +H 38.709127 5.327364 2.031243 +H 36.995165 5.478622 1.570135 +H 39.204212 2.682195 0.907057 +H 38.082185 2.906319 -3.375802 +H 11.154539 4.079886 1.220656 +H 12.548068 1.687257 -0.078622 +H 13.035738 2.447867 1.456463 +H 11.482123 1.622852 1.319007 +H 13.410964 4.696380 0.475485 +H 13.172152 3.921321 -1.091675 +H 12.255806 5.378893 -0.674898 +H 7.678332 7.841489 -2.027348 +H 8.234899 6.245392 -2.436030 +H 9.274036 7.960653 -3.779618 +H 9.084814 9.880162 -2.212673 +H 10.442862 9.249428 -1.257907 +H 10.699799 9.753392 -2.928625 +H 11.685174 7.593578 -3.512985 +H 11.446508 6.945841 -1.894065 +H 10.813110 6.079780 -3.314096 +H 6.231053 9.833418 4.036791 +H 7.384528 8.543519 4.243259 +H 9.782797 9.165926 4.467068 +H 11.438548 10.966474 4.815905 +H 8.540839 13.893462 3.534080 +H 6.887698 12.103259 3.172971 +H 10.533846 14.293082 4.739676 +H 1.717075 8.784104 -0.569706 +H 3.252957 8.867683 -1.382041 +H 1.961952 11.031355 0.348357 +H 0.933080 10.732749 -1.872550 +H 2.517379 10.948031 -2.650040 +H 1.768293 12.286937 -1.750795 +H 4.624878 11.250517 -1.129191 +H 3.748349 12.581902 -0.353399 +H 4.402078 11.292757 0.632597 +H 1.865761 7.968748 5.166336 +H 2.731127 9.501108 4.995708 +H 1.177457 9.453183 5.843188 +H 1.842593 13.307740 2.955389 +H 1.633580 13.188302 1.218217 +H 1.889064 15.555512 2.048715 +H 0.407541 15.370858 2.977204 +H 0.137100 15.634850 -0.956955 +H -3.770992 12.301735 -1.855467 +H -1.872373 14.126054 -1.697823 +H -1.886528 12.911690 -2.980841 +H -0.803343 12.717318 -1.621683 +H -2.567082 10.294564 -2.004175 +H -1.518280 10.681431 -0.637690 +H -3.222405 10.275440 -0.359364 +H -7.280597 15.028014 0.646302 +H -6.699623 14.224063 2.079777 +H -8.955344 13.555881 2.704889 +H -10.951531 14.207458 1.400952 +H -9.965898 13.109465 0.452864 +H -9.935848 14.841476 0.099684 +H -8.163357 15.851917 3.271568 +H -9.923356 15.798255 3.057158 +H -8.896909 16.472916 1.788186 +H -6.950199 10.213132 4.921792 +H -8.229926 9.001875 4.820380 +H -7.782158 12.929145 5.337450 +H -10.128572 13.785290 5.883784 +H -11.878419 11.959569 5.648715 +H -13.482734 9.890214 1.424732 +H -12.298541 11.047130 0.787283 +H -11.923237 11.563685 3.111687 +H -14.954224 4.840690 2.386600 +H -16.605462 6.234941 1.607064 +H -17.626686 4.298241 2.408018 +H -18.871014 5.084390 1.461601 +H -17.240007 2.613707 0.642825 +H -18.904143 2.159153 2.355702 +H -19.517724 1.539673 0.823216 +H -20.149554 3.055178 1.470670 +H -19.395874 4.106884 -0.942287 +H -17.736634 3.756648 -1.453401 +H -18.888738 2.439465 -1.276508 +H -17.497990 5.862528 -1.197867 +H -19.478092 7.282986 -1.713814 +H -17.232638 8.314962 -2.393712 +H -17.601724 9.703735 -1.395832 +H -20.797602 10.166191 -2.700317 +H -20.689636 11.383902 -4.923400 +H -18.390475 11.146365 -6.000808 +H -19.607246 9.534191 0.174510 +H -23.073234 8.192529 0.802476 +H -23.639731 10.286583 1.441059 +H -22.085424 9.969021 2.189727 +H -22.399134 12.297300 1.427466 +H -22.620994 11.810775 -0.235926 +H -19.170251 12.388565 -0.650361 +H -20.766305 12.744824 -1.206450 +H -22.670615 9.953814 -1.570958 +H -22.526814 7.888525 -3.651078 +H -24.323944 6.699008 -4.777112 +H -24.181950 5.968906 -3.170869 +H -26.158616 5.522132 -2.437313 +H -27.582362 6.461488 -2.710884 +H -24.696295 9.150923 -4.706363 +H -25.983441 10.596853 -3.761039 +H -24.744684 13.184635 -4.752421 +H -25.342459 10.622057 -6.308208 +H -25.150482 12.205753 -7.047679 +H -23.797302 11.477770 -6.178752 +H -27.291658 12.979203 -4.119982 +H -27.420548 11.836396 -5.454575 +H -26.935293 13.507796 -5.748095 +H -26.281554 11.505130 -1.854921 +H -25.952521 12.949464 0.005844 +H -27.863850 13.054592 -1.532057 +H -28.013328 14.225207 -0.235235 +H -29.903034 14.591602 -2.102002 +H -30.564390 16.359517 -3.692811 +H -28.858370 17.872001 -4.677131 +H -26.474377 17.573753 -4.086169 +H -25.780776 15.835152 -2.548817 +H -24.469660 15.148349 -0.629865 +H -25.910876 15.736561 -0.130287 +H -16.232316 -3.006540 0.170683 +H -18.363357 -1.694598 -1.400101 +H -17.461700 -5.335066 -1.733397 +H -16.229627 -4.840957 -4.052196 +H -15.380907 -6.609772 -1.030151 +H -13.776413 -4.754656 -3.691179 +H -14.551199 -3.380647 -2.840946 +H -12.905308 -4.592773 -1.712352 +H -19.048428 -4.508575 -0.705408 +H -20.753539 -2.008473 -1.109040 +H -20.440834 -3.256460 -2.342826 +H -21.379343 -3.630650 -0.881564 +H -19.765194 -2.336379 0.948654 +H -16.192543 -4.743960 1.383355 +H -18.437680 -5.013898 2.973736 +H -17.768725 -7.446840 1.266882 +H -17.670695 -5.821917 0.670221 +H -20.243491 -5.611053 1.292763 +H -19.726592 -6.443412 -0.166666 +H -21.522203 -8.597697 2.666209 +H -21.557786 -6.897780 2.769336 +H -19.223596 -7.607305 3.422539 +H -18.412721 -8.153787 6.361827 +H -20.506341 -7.994191 7.732394 +H -19.485175 -6.558018 7.749845 +H -21.075901 -5.486313 6.005327 +H -21.622931 -5.694746 7.625456 +H -23.630857 -7.418235 4.860513 +H -20.834904 -8.476512 4.627728 +H -21.209817 -11.691545 5.345250 +H -18.920130 -12.432851 4.808310 +H -19.283781 -11.119666 2.062747 +H -18.201757 -10.522163 3.319516 +H -17.931057 -12.109535 2.599311 +H -21.141685 -13.610887 3.985437 +H -19.584350 -14.132370 3.359425 +H -20.605279 -13.121184 2.375047 +H -21.368423 -10.890553 2.698592 +H -23.661319 -8.915801 2.676571 +H -22.665690 -10.655332 1.234159 +H -23.452813 -12.670328 2.661576 +H -25.020000 -12.498284 1.852818 +H -23.559692 -12.834834 0.909464 +H -25.660240 -10.324880 0.745133 +H -24.436186 -9.099066 0.445235 +H -24.733832 -11.781674 -0.962364 +H -23.228630 -10.840139 -1.054707 +H -24.736118 -10.150791 -1.662621 +H -25.450204 -11.007826 3.789434 +H -27.723182 -8.665891 4.776258 +H -26.732055 -9.349840 6.089683 +H -26.916538 -11.464509 5.149262 +H -27.512974 -10.896122 3.712379 diff --git a/structures_3d/PBHVCRIXMXQXPD-UHFFFAOYSA-J.pdb b/structures_3d/PBHVCRIXMXQXPD-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..33fd24c41aa5e65e43e738b576935607482e4e7f --- /dev/null +++ b/structures_3d/PBHVCRIXMXQXPD-UHFFFAOYSA-J.pdb @@ -0,0 +1,145 @@ +HETATM 1 S1 UNL 1 3.756 8.980 0.024 1.00 0.00 S +HETATM 2 O1 UNL 1 4.485 9.030 -1.245 1.00 0.00 O +HETATM 3 O2 UNL 1 4.613 8.974 1.210 1.00 0.00 O +HETATM 4 O3 UNL 1 2.608 9.881 0.106 1.00 0.00 O1- +HETATM 5 C1 UNL 1 2.986 7.332 0.022 1.00 0.00 C +HETATM 6 C2 UNL 1 2.860 6.616 1.219 1.00 0.00 C +HETATM 7 C3 UNL 1 2.295 5.332 1.204 1.00 0.00 C +HETATM 8 C4 UNL 1 1.862 4.752 -0.000 1.00 0.00 C +HETATM 9 C5 UNL 1 2.006 5.479 -1.194 1.00 0.00 C +HETATM 10 C6 UNL 1 2.568 6.764 -1.187 1.00 0.00 C +HETATM 11 C7 UNL 1 1.279 3.376 -0.010 1.00 0.00 C +HETATM 12 C8 UNL 1 2.296 2.147 -0.108 1.00 0.00 C +HETATM 13 C9 UNL 1 3.659 2.251 -0.301 1.00 0.00 C +HETATM 14 C10 UNL 1 4.188 0.937 -0.341 1.00 0.00 C +HETATM 15 C11 UNL 1 3.135 0.059 -0.172 1.00 0.00 C +HETATM 16 N1 UNL 1 1.984 0.805 -0.035 1.00 0.00 N +HETATM 17 C12 UNL 1 3.257 -1.534 -0.151 1.00 0.00 C +HETATM 18 C13 UNL 1 2.143 -2.313 -0.072 1.00 0.00 C +HETATM 19 C14 UNL 1 2.231 -3.760 -0.054 1.00 0.00 C +HETATM 20 C15 UNL 1 1.002 -4.258 0.021 1.00 0.00 C +HETATM 21 C16 UNL 1 0.061 -3.157 0.059 1.00 0.00 C +HETATM 22 C17 UNL 1 -1.281 -3.373 0.139 1.00 0.00 C +HETATM 23 C18 UNL 1 -2.301 -2.145 0.191 1.00 0.00 C +HETATM 24 C19 UNL 1 -3.672 -2.249 0.319 1.00 0.00 C +HETATM 25 C20 UNL 1 -4.203 -0.938 0.332 1.00 0.00 C +HETATM 26 C21 UNL 1 -3.145 -0.057 0.214 1.00 0.00 C +HETATM 27 C22 UNL 1 -3.265 1.536 0.202 1.00 0.00 C +HETATM 28 C23 UNL 1 -2.148 2.315 0.149 1.00 0.00 C +HETATM 29 C24 UNL 1 -2.236 3.763 0.163 1.00 0.00 C +HETATM 30 C25 UNL 1 -1.005 4.260 0.125 1.00 0.00 C +HETATM 31 C26 UNL 1 -0.064 3.159 0.060 1.00 0.00 C +HETATM 32 N2 UNL 1 -0.811 2.005 0.081 1.00 0.00 N +HETATM 33 C27 UNL 1 -4.638 2.123 0.258 1.00 0.00 C +HETATM 34 C28 UNL 1 -5.202 2.514 1.484 1.00 0.00 C +HETATM 35 C29 UNL 1 -6.497 3.050 1.539 1.00 0.00 C +HETATM 36 C30 UNL 1 -7.233 3.203 0.358 1.00 0.00 C +HETATM 37 C31 UNL 1 -6.688 2.808 -0.870 1.00 0.00 C +HETATM 38 C32 UNL 1 -5.393 2.274 -0.916 1.00 0.00 C +HETATM 39 S2 UNL 1 -8.929 3.861 0.410 1.00 0.00 S +HETATM 40 O4 UNL 1 -9.653 3.036 -0.557 1.00 0.00 O +HETATM 41 O5 UNL 1 -9.350 3.668 1.799 1.00 0.00 O +HETATM 42 O6 UNL 1 -8.755 5.258 0.014 1.00 0.00 O1- +HETATM 43 N3 UNL 1 -1.989 -0.803 0.127 1.00 0.00 N +HETATM 44 C33 UNL 1 -1.859 -4.750 0.188 1.00 0.00 C +HETATM 45 C34 UNL 1 -2.022 -5.414 1.414 1.00 0.00 C +HETATM 46 C35 UNL 1 -2.585 -6.697 1.463 1.00 0.00 C +HETATM 47 C36 UNL 1 -3.000 -7.318 0.280 1.00 0.00 C +HETATM 48 C37 UNL 1 -2.832 -6.675 -0.951 1.00 0.00 C +HETATM 49 C38 UNL 1 -2.267 -5.392 -0.993 1.00 0.00 C +HETATM 50 S3 UNL 1 -3.709 -8.991 0.336 1.00 0.00 S +HETATM 51 O7 UNL 1 -3.296 -9.595 -0.931 1.00 0.00 O +HETATM 52 O8 UNL 1 -3.095 -9.599 1.518 1.00 0.00 O +HETATM 53 O9 UNL 1 -5.144 -8.739 0.457 1.00 0.00 O1- +HETATM 54 N4 UNL 1 0.806 -2.004 0.001 1.00 0.00 N +HETATM 55 C39 UNL 1 4.629 -2.118 -0.226 1.00 0.00 C +HETATM 56 C40 UNL 1 5.424 -2.218 0.927 1.00 0.00 C +HETATM 57 C41 UNL 1 6.723 -2.743 0.859 1.00 0.00 C +HETATM 58 C42 UNL 1 7.234 -3.169 -0.372 1.00 0.00 C +HETATM 59 C43 UNL 1 6.450 -3.089 -1.529 1.00 0.00 C +HETATM 60 C44 UNL 1 5.154 -2.560 -1.453 1.00 0.00 C +HETATM 61 S4 UNL 1 8.907 -3.873 -0.476 1.00 0.00 S +HETATM 62 O10 UNL 1 8.763 -4.983 -1.417 1.00 0.00 O +HETATM 63 O11 UNL 1 9.211 -4.282 0.896 1.00 0.00 O +HETATM 64 O12 UNL 1 9.708 -2.753 -0.969 1.00 0.00 O1- +HETATM 65 H1 UNL 1 3.199 7.054 2.153 1.00 0.00 H +HETATM 66 H2 UNL 1 2.188 4.768 2.128 1.00 0.00 H +HETATM 67 H3 UNL 1 1.676 5.029 -2.127 1.00 0.00 H +HETATM 68 H4 UNL 1 2.680 7.319 -2.113 1.00 0.00 H +HETATM 69 H5 UNL 1 4.213 3.171 -0.407 1.00 0.00 H +HETATM 70 H6 UNL 1 5.225 0.663 -0.480 1.00 0.00 H +HETATM 71 H7 UNL 1 1.047 0.424 0.075 1.00 0.00 H +HETATM 72 H8 UNL 1 3.132 -4.343 -0.099 1.00 0.00 H +HETATM 73 H9 UNL 1 0.759 -5.304 0.040 1.00 0.00 H +HETATM 74 H10 UNL 1 -4.229 -3.171 0.401 1.00 0.00 H +HETATM 75 H11 UNL 1 -5.244 -0.667 0.424 1.00 0.00 H +HETATM 76 H12 UNL 1 -3.139 4.345 0.212 1.00 0.00 H +HETATM 77 H13 UNL 1 -0.759 5.306 0.137 1.00 0.00 H +HETATM 78 H14 UNL 1 -4.618 2.393 2.394 1.00 0.00 H +HETATM 79 H15 UNL 1 -6.927 3.346 2.491 1.00 0.00 H +HETATM 80 H16 UNL 1 -7.270 2.917 -1.780 1.00 0.00 H +HETATM 81 H17 UNL 1 -4.960 1.967 -1.866 1.00 0.00 H +HETATM 82 H18 UNL 1 -1.049 -0.422 0.049 1.00 0.00 H +HETATM 83 H19 UNL 1 -1.698 -4.921 2.328 1.00 0.00 H +HETATM 84 H20 UNL 1 -2.703 -7.206 2.413 1.00 0.00 H +HETATM 85 H21 UNL 1 -3.141 -7.168 -1.867 1.00 0.00 H +HETATM 86 H22 UNL 1 -2.137 -4.880 -1.944 1.00 0.00 H +HETATM 87 H23 UNL 1 5.020 -1.877 1.878 1.00 0.00 H +HETATM 88 H24 UNL 1 7.331 -2.815 1.755 1.00 0.00 H +HETATM 89 H25 UNL 1 6.848 -3.437 -2.478 1.00 0.00 H +HETATM 90 H26 UNL 1 4.537 -2.489 -2.347 1.00 0.00 H +CONECT 1 2 2 3 3 +CONECT 1 4 5 +CONECT 5 6 10 10 +CONECT 6 7 7 65 +CONECT 7 8 66 +CONECT 8 9 9 11 +CONECT 9 10 67 +CONECT 10 68 +CONECT 11 12 31 31 +CONECT 12 13 13 16 +CONECT 13 14 69 +CONECT 14 15 15 70 +CONECT 15 16 17 +CONECT 16 71 +CONECT 17 18 18 55 +CONECT 18 19 54 +CONECT 19 20 20 72 +CONECT 20 21 73 +CONECT 21 22 54 54 +CONECT 22 23 23 44 +CONECT 23 24 43 +CONECT 24 25 25 74 +CONECT 25 26 75 +CONECT 26 27 27 43 +CONECT 27 28 33 +CONECT 28 29 32 32 +CONECT 29 30 30 76 +CONECT 30 31 77 +CONECT 31 32 +CONECT 33 34 38 38 +CONECT 34 35 35 78 +CONECT 35 36 79 +CONECT 36 37 37 39 +CONECT 37 38 80 +CONECT 38 81 +CONECT 39 40 40 41 41 +CONECT 39 42 +CONECT 43 82 +CONECT 44 45 49 49 +CONECT 45 46 46 83 +CONECT 46 47 84 +CONECT 47 48 48 50 +CONECT 48 49 85 +CONECT 49 86 +CONECT 50 51 51 52 52 +CONECT 50 53 +CONECT 55 56 60 60 +CONECT 56 57 57 87 +CONECT 57 58 88 +CONECT 58 59 59 61 +CONECT 59 60 89 +CONECT 60 90 +CONECT 61 62 62 63 63 +CONECT 61 64 +END diff --git a/structures_3d/PBHVCRIXMXQXPD-UHFFFAOYSA-J.sdf b/structures_3d/PBHVCRIXMXQXPD-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..26259b5dec2cdb7021df60c5fbd56d3c95bd22ab --- /dev/null +++ b/structures_3d/PBHVCRIXMXQXPD-UHFFFAOYSA-J.sdf @@ -0,0 +1,194 @@ + + RDKit 3D + + 90 98 0 0 0 0 0 0 0 0999 V2000 + 3.7555 8.9796 0.0240 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4849 9.0296 -1.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6129 8.9737 1.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6077 9.8812 0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9861 7.3316 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8601 6.6163 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2951 5.3318 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8617 4.7522 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0063 5.4789 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5682 6.7645 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2792 3.3761 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2960 2.1465 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6591 2.2505 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1882 0.9370 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1355 0.0589 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9841 0.8049 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2571 -1.5336 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1426 -2.3133 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2310 -3.7604 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0020 -4.2578 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0610 -3.1566 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2813 -3.3731 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3014 -2.1448 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6718 -2.2494 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2026 -0.9376 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1453 -0.0574 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2649 1.5359 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1484 2.3150 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2364 3.7628 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0054 4.2599 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0642 3.1587 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8112 2.0054 0.0811 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6376 2.1229 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2020 2.5137 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4970 3.0500 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2327 3.2032 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6883 2.8082 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3929 2.2741 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9285 3.8611 0.4101 S 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6525 3.0360 -0.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3496 3.6676 1.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7552 5.2577 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9889 -0.8034 0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8593 -4.7496 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0218 -5.4138 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5853 -6.6969 1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9999 -7.3184 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8317 -6.6750 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2668 -5.3917 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7086 -8.9915 0.3364 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2963 -9.5947 -0.9309 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0947 -9.5992 1.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1441 -8.7390 0.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8063 -2.0038 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6293 -2.1181 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4244 -2.2178 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7229 -2.7433 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2338 -3.1686 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4497 -3.0894 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1539 -2.5595 -1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9074 -3.8728 -0.4758 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7629 -4.9829 -1.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2113 -4.2821 0.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7082 -2.7529 -0.9688 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1990 7.0537 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1880 4.7681 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6758 5.0292 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6802 7.3194 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2134 3.1712 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2246 0.6632 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0470 0.4240 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1324 -4.3428 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7589 -5.3044 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2288 -3.1706 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2440 -0.6667 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1388 4.3455 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7591 5.3063 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6176 2.3928 2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9271 3.3459 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2705 2.9173 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9596 1.9671 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0493 -0.4225 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6983 -4.9210 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7026 -7.2063 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1408 -7.1681 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1370 -4.8802 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0201 -1.8769 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3313 -2.8152 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8477 -3.4373 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5372 -2.4892 -2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 1 0 + 27 33 1 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 36 39 1 0 + 39 40 2 0 + 39 41 2 0 + 39 42 1 0 + 26 43 1 0 + 22 44 1 0 + 44 45 1 0 + 45 46 2 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 47 50 1 0 + 50 51 2 0 + 50 52 2 0 + 50 53 1 0 + 21 54 2 0 + 17 55 1 0 + 55 56 1 0 + 56 57 2 0 + 57 58 1 0 + 58 59 2 0 + 59 60 1 0 + 58 61 1 0 + 61 62 2 0 + 61 63 2 0 + 61 64 1 0 + 10 5 2 0 + 11 31 2 0 + 16 12 1 0 + 54 18 1 0 + 60 55 2 0 + 43 23 1 0 + 49 44 2 0 + 28 32 2 0 + 38 33 2 0 + 6 65 1 0 + 7 66 1 0 + 9 67 1 0 + 10 68 1 0 + 13 69 1 0 + 14 70 1 0 + 16 71 1 0 + 19 72 1 0 + 20 73 1 0 + 24 74 1 0 + 25 75 1 0 + 29 76 1 0 + 30 77 1 0 + 34 78 1 0 + 35 79 1 0 + 37 80 1 0 + 38 81 1 0 + 43 82 1 0 + 45 83 1 0 + 46 84 1 0 + 48 85 1 0 + 49 86 1 0 + 56 87 1 0 + 57 88 1 0 + 59 89 1 0 + 60 90 1 0 +M CHG 4 4 -1 42 -1 53 -1 64 -1 +M END diff --git a/structures_3d/PBHVCRIXMXQXPD-UHFFFAOYSA-J.xyz b/structures_3d/PBHVCRIXMXQXPD-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..468407b8f4f1e6b8e19b129c94eefbd71f0f93e3 --- /dev/null +++ b/structures_3d/PBHVCRIXMXQXPD-UHFFFAOYSA-J.xyz @@ -0,0 +1,92 @@ +90 + +S 3.755510 8.979623 0.024045 +O 4.484897 9.029617 -1.244686 +O 4.612878 8.973744 1.210051 +O 2.607707 9.881231 0.106082 +C 2.986146 7.331596 0.022490 +C 2.860108 6.616264 1.218527 +C 2.295080 5.331783 1.203674 +C 1.861658 4.752168 -0.000283 +C 2.006283 5.478876 -1.193815 +C 2.568248 6.764460 -1.186826 +C 1.279211 3.376140 -0.009925 +C 2.295978 2.146520 -0.107871 +C 3.659110 2.250520 -0.300512 +C 4.188173 0.936960 -0.340761 +C 3.135498 0.058885 -0.171630 +N 1.984119 0.804923 -0.035338 +C 3.257075 -1.533606 -0.150950 +C 2.142580 -2.313324 -0.071981 +C 2.230987 -3.760368 -0.053600 +C 1.001966 -4.257820 0.020698 +C 0.061027 -3.156597 0.058983 +C -1.281271 -3.373095 0.139203 +C -2.301427 -2.144842 0.191394 +C -3.671802 -2.249358 0.318915 +C -4.202562 -0.937624 0.331968 +C -3.145338 -0.057363 0.213705 +C -3.264868 1.535919 0.202079 +C -2.148378 2.314981 0.149417 +C -2.236372 3.762799 0.163346 +C -1.005375 4.259919 0.124866 +C -0.064174 3.158722 0.059582 +N -0.811156 2.005388 0.081093 +C -4.637619 2.122863 0.258223 +C -5.201962 2.513732 1.484438 +C -6.497035 3.050032 1.538955 +C -7.232719 3.203210 0.358300 +C -6.688308 2.808235 -0.869507 +C -5.392900 2.274064 -0.916324 +S -8.928509 3.861063 0.410077 +O -9.652505 3.036034 -0.557424 +O -9.349569 3.667623 1.799029 +O -8.755233 5.257691 0.014047 +N -1.988907 -0.803401 0.126690 +C -1.859323 -4.749582 0.187638 +C -2.021813 -5.413847 1.414065 +C -2.585284 -6.696920 1.462735 +C -2.999899 -7.318355 0.279958 +C -2.831697 -6.674974 -0.950848 +C -2.266847 -5.391738 -0.992836 +S -3.708612 -8.991482 0.336392 +O -3.296282 -9.594695 -0.930946 +O -3.094731 -9.599182 1.517949 +O -5.144078 -8.739000 0.456913 +N 0.806300 -2.003846 0.000792 +C 4.629340 -2.118085 -0.226229 +C 5.424436 -2.217759 0.927375 +C 6.722925 -2.743324 0.859284 +C 7.233763 -3.168582 -0.372494 +C 6.449726 -3.089389 -1.529392 +C 5.153856 -2.559530 -1.453331 +S 8.907380 -3.872786 -0.475750 +O 8.762882 -4.982875 -1.417477 +O 9.211328 -4.282070 0.895636 +O 9.708164 -2.752878 -0.968750 +H 3.198990 7.053749 2.152626 +H 2.187991 4.768083 2.128032 +H 1.675825 5.029222 -2.127277 +H 2.680162 7.319443 -2.113469 +H 4.213352 3.171196 -0.406516 +H 5.224559 0.663230 -0.479656 +H 1.047034 0.423966 0.075286 +H 3.132431 -4.342796 -0.098914 +H 0.758897 -5.304367 0.040163 +H -4.228803 -3.170591 0.400602 +H -5.243977 -0.666680 0.424260 +H -3.138752 4.345468 0.211907 +H -0.759129 5.306262 0.137414 +H -4.617592 2.392813 2.394384 +H -6.927097 3.345945 2.490757 +H -7.270474 2.917339 -1.780075 +H -4.959617 1.967061 -1.865787 +H -1.049271 -0.422467 0.049047 +H -1.698347 -4.920996 2.328241 +H -2.702564 -7.206335 2.413370 +H -3.140752 -7.168057 -1.866868 +H -2.136994 -4.880177 -1.943772 +H 5.020132 -1.876853 1.877662 +H 7.331322 -2.815171 1.754929 +H 6.847692 -3.437331 -2.478098 +H 4.537194 -2.489242 -2.346789 diff --git a/structures_3d/PBNBYLJTNLWXOD-UHFFFAOYSA-N.pdb b/structures_3d/PBNBYLJTNLWXOD-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bf13508dc9b16f3c6e05a24bb5ad0a5ae4145ffc --- /dev/null +++ b/structures_3d/PBNBYLJTNLWXOD-UHFFFAOYSA-N.pdb @@ -0,0 +1,358 @@ +HETATM 1 C1 UNL 1 20.380 -1.691 -3.246 1.00 0.00 C +HETATM 2 N1 UNL 1 19.277 -2.458 -2.696 1.00 0.00 N +HETATM 3 C2 UNL 1 18.377 -1.948 -1.772 1.00 0.00 C +HETATM 4 C3 UNL 1 17.374 -2.807 -1.242 1.00 0.00 C +HETATM 5 C4 UNL 1 16.510 -2.317 -0.279 1.00 0.00 C +HETATM 6 C5 UNL 1 16.608 -0.993 0.092 1.00 0.00 C +HETATM 7 C6 UNL 1 17.542 -0.115 -0.412 1.00 0.00 C +HETATM 8 C7 UNL 1 18.439 -0.588 -1.340 1.00 0.00 C +HETATM 9 O1 UNL 1 17.619 1.193 -0.090 1.00 0.00 O +HETATM 10 C8 UNL 1 16.695 1.749 0.795 1.00 0.00 C +HETATM 11 C9 UNL 1 15.700 0.836 1.251 1.00 0.00 C +HETATM 12 C10 UNL 1 15.638 -0.451 1.028 1.00 0.00 C +HETATM 13 C11 UNL 1 14.510 -1.241 1.492 1.00 0.00 C +HETATM 14 C12 UNL 1 13.338 -1.017 0.740 1.00 0.00 C +HETATM 15 C13 UNL 1 12.109 -1.508 1.193 1.00 0.00 C +HETATM 16 C14 UNL 1 12.056 -2.251 2.345 1.00 0.00 C +HETATM 17 C15 UNL 1 13.219 -2.538 3.032 1.00 0.00 C +HETATM 18 C16 UNL 1 14.478 -2.040 2.608 1.00 0.00 C +HETATM 19 C17 UNL 1 15.742 -2.363 3.348 1.00 0.00 C +HETATM 20 O2 UNL 1 15.585 -3.180 4.322 1.00 0.00 O +HETATM 21 O3 UNL 1 16.863 -1.876 3.038 1.00 0.00 O1- +HETATM 22 C18 UNL 1 10.835 -1.031 0.598 1.00 0.00 C +HETATM 23 O4 UNL 1 9.785 -1.552 0.898 1.00 0.00 O +HETATM 24 N2 UNL 1 10.957 0.101 -0.276 1.00 0.00 N +HETATM 25 C19 UNL 1 9.802 0.842 -0.691 1.00 0.00 C +HETATM 26 C20 UNL 1 8.728 0.011 -1.388 1.00 0.00 C +HETATM 27 C21 UNL 1 7.514 0.919 -1.350 1.00 0.00 C +HETATM 28 O5 UNL 1 7.706 2.152 -1.113 1.00 0.00 O +HETATM 29 N3 UNL 1 6.212 0.568 -1.718 1.00 0.00 N +HETATM 30 C22 UNL 1 5.344 1.740 -2.053 1.00 0.00 C +HETATM 31 C23 UNL 1 4.734 2.051 -0.732 1.00 0.00 C +HETATM 32 C24 UNL 1 5.132 3.315 -0.222 1.00 0.00 C +HETATM 33 C25 UNL 1 5.143 3.559 1.114 1.00 0.00 C +HETATM 34 C26 UNL 1 4.612 2.595 1.983 1.00 0.00 C +HETATM 35 C27 UNL 1 4.115 1.429 1.511 1.00 0.00 C +HETATM 36 C28 UNL 1 4.144 1.079 0.175 1.00 0.00 C +HETATM 37 C29 UNL 1 3.625 -0.263 0.012 1.00 0.00 C +HETATM 38 C30 UNL 1 3.979 -1.426 -0.653 1.00 0.00 C +HETATM 39 C31 UNL 1 4.940 -1.620 -1.733 1.00 0.00 C +HETATM 40 C32 UNL 1 5.922 -0.698 -2.226 1.00 0.00 C +HETATM 41 C33 UNL 1 6.719 -0.929 -3.315 1.00 0.00 C +HETATM 42 C34 UNL 1 6.628 -2.164 -3.897 1.00 0.00 C +HETATM 43 C35 UNL 1 5.640 -3.125 -3.442 1.00 0.00 C +HETATM 44 C36 UNL 1 4.797 -2.849 -2.409 1.00 0.00 C +HETATM 45 N4 UNL 1 3.087 -2.444 -0.302 1.00 0.00 N +HETATM 46 N5 UNL 1 2.242 -1.915 0.555 1.00 0.00 N +HETATM 47 N6 UNL 1 2.511 -0.613 0.779 1.00 0.00 N +HETATM 48 C37 UNL 1 1.589 0.307 1.513 1.00 0.00 C +HETATM 49 C38 UNL 1 0.860 1.148 0.506 1.00 0.00 C +HETATM 50 C39 UNL 1 -0.227 0.401 -0.226 1.00 0.00 C +HETATM 51 C40 UNL 1 -1.332 0.010 0.732 1.00 0.00 C +HETATM 52 C41 UNL 1 -2.586 -0.655 0.313 1.00 0.00 C +HETATM 53 N7 UNL 1 -3.293 0.229 -0.597 1.00 0.00 N +HETATM 54 C42 UNL 1 -4.095 1.482 -0.403 1.00 0.00 C +HETATM 55 N8 UNL 1 -5.390 1.174 0.168 1.00 0.00 N +HETATM 56 C43 UNL 1 -6.579 1.742 -0.347 1.00 0.00 C +HETATM 57 O6 UNL 1 -6.709 2.280 -1.423 1.00 0.00 O +HETATM 58 N9 UNL 1 -7.542 1.637 0.655 1.00 0.00 N +HETATM 59 C44 UNL 1 -6.881 1.330 1.879 1.00 0.00 C +HETATM 60 C45 UNL 1 -5.722 0.478 1.406 1.00 0.00 C +HETATM 61 N10 UNL 1 -4.695 0.711 2.366 1.00 0.00 N +HETATM 62 C46 UNL 1 -3.587 -0.145 2.634 1.00 0.00 C +HETATM 63 N11 UNL 1 -3.344 -0.999 1.468 1.00 0.00 N +HETATM 64 C47 UNL 1 -3.920 -2.273 1.381 1.00 0.00 C +HETATM 65 O7 UNL 1 -4.747 -2.685 2.149 1.00 0.00 O +HETATM 66 N12 UNL 1 -3.423 -2.874 0.235 1.00 0.00 N +HETATM 67 C48 UNL 1 -2.559 -2.042 -0.540 1.00 0.00 C +HETATM 68 C49 UNL 1 -1.148 -2.660 -0.615 1.00 0.00 C +HETATM 69 N13 UNL 1 -3.026 -1.590 -1.860 1.00 0.00 N +HETATM 70 C50 UNL 1 -3.138 -0.196 -1.938 1.00 0.00 C +HETATM 71 O8 UNL 1 -3.194 0.439 -2.951 1.00 0.00 O +HETATM 72 C51 UNL 1 -3.730 -2.363 -2.887 1.00 0.00 C +HETATM 73 N14 UNL 1 -4.906 -2.969 -2.378 1.00 0.00 N +HETATM 74 C52 UNL 1 -5.149 -4.338 -2.015 1.00 0.00 C +HETATM 75 N15 UNL 1 -4.786 -4.739 -0.661 1.00 0.00 N +HETATM 76 C53 UNL 1 -3.672 -4.303 0.173 1.00 0.00 C +HETATM 77 C54 UNL 1 -5.873 -5.421 -0.051 1.00 0.00 C +HETATM 78 O9 UNL 1 -6.029 -5.833 1.075 1.00 0.00 O +HETATM 79 N16 UNL 1 -6.925 -5.446 -0.989 1.00 0.00 N +HETATM 80 C55 UNL 1 -6.746 -4.303 -1.800 1.00 0.00 C +HETATM 81 N17 UNL 1 -6.818 -2.955 -1.153 1.00 0.00 N +HETATM 82 C56 UNL 1 -5.992 -2.125 -1.947 1.00 0.00 C +HETATM 83 O10 UNL 1 -6.164 -0.971 -2.207 1.00 0.00 O +HETATM 84 C57 UNL 1 -7.693 -2.392 -0.129 1.00 0.00 C +HETATM 85 N18 UNL 1 -8.969 -3.005 0.175 1.00 0.00 N +HETATM 86 C58 UNL 1 -9.453 -4.312 0.330 1.00 0.00 C +HETATM 87 N19 UNL 1 -9.227 -5.217 -0.777 1.00 0.00 N +HETATM 88 C59 UNL 1 -8.186 -6.175 -0.796 1.00 0.00 C +HETATM 89 C60 UNL 1 -10.342 -5.301 -1.641 1.00 0.00 C +HETATM 90 O11 UNL 1 -10.641 -6.151 -2.463 1.00 0.00 O +HETATM 91 N20 UNL 1 -11.148 -4.134 -1.295 1.00 0.00 N +HETATM 92 C61 UNL 1 -10.971 -4.073 0.146 1.00 0.00 C +HETATM 93 N21 UNL 1 -11.169 -2.811 0.753 1.00 0.00 N +HETATM 94 C62 UNL 1 -9.933 -2.148 0.860 1.00 0.00 C +HETATM 95 O12 UNL 1 -9.725 -1.086 1.411 1.00 0.00 O +HETATM 96 C63 UNL 1 -12.383 -2.077 1.036 1.00 0.00 C +HETATM 97 N22 UNL 1 -13.157 -1.711 -0.161 1.00 0.00 N +HETATM 98 C64 UNL 1 -12.851 -1.680 -1.573 1.00 0.00 C +HETATM 99 N23 UNL 1 -11.470 -1.775 -1.902 1.00 0.00 N +HETATM 100 C65 UNL 1 -10.741 -3.025 -2.177 1.00 0.00 C +HETATM 101 C66 UNL 1 -10.895 -0.523 -1.940 1.00 0.00 C +HETATM 102 O13 UNL 1 -9.709 -0.317 -1.923 1.00 0.00 O +HETATM 103 N24 UNL 1 -11.934 0.441 -2.053 1.00 0.00 N +HETATM 104 C67 UNL 1 -11.511 1.693 -2.648 1.00 0.00 C +HETATM 105 N25 UNL 1 -12.034 2.953 -2.120 1.00 0.00 N +HETATM 106 C68 UNL 1 -11.001 3.906 -1.872 1.00 0.00 C +HETATM 107 O14 UNL 1 -9.973 4.023 -2.472 1.00 0.00 O +HETATM 108 N26 UNL 1 -11.382 4.663 -0.741 1.00 0.00 N +HETATM 109 C69 UNL 1 -10.338 5.570 -0.186 1.00 0.00 C +HETATM 110 N27 UNL 1 -9.586 5.002 0.961 1.00 0.00 N +HETATM 111 C70 UNL 1 -8.184 4.956 0.961 1.00 0.00 C +HETATM 112 O15 UNL 1 -7.409 5.521 0.236 1.00 0.00 O +HETATM 113 N28 UNL 1 -7.822 4.128 2.044 1.00 0.00 N +HETATM 114 C71 UNL 1 -6.456 3.875 2.483 1.00 0.00 C +HETATM 115 N29 UNL 1 -6.113 2.451 2.429 1.00 0.00 N +HETATM 116 C72 UNL 1 -4.923 1.930 2.991 1.00 0.00 C +HETATM 117 O16 UNL 1 -4.256 2.492 3.836 1.00 0.00 O +HETATM 118 C73 UNL 1 -9.010 3.504 2.530 1.00 0.00 C +HETATM 119 N30 UNL 1 -9.482 2.394 1.689 1.00 0.00 N +HETATM 120 C74 UNL 1 -8.928 1.884 0.445 1.00 0.00 C +HETATM 121 C75 UNL 1 -10.878 2.400 1.822 1.00 0.00 C +HETATM 122 O17 UNL 1 -11.594 1.441 1.637 1.00 0.00 O +HETATM 123 N31 UNL 1 -11.248 3.734 2.189 1.00 0.00 N +HETATM 124 C76 UNL 1 -10.093 4.559 2.238 1.00 0.00 C +HETATM 125 C77 UNL 1 -12.659 4.034 2.198 1.00 0.00 C +HETATM 126 N32 UNL 1 -13.139 3.869 0.828 1.00 0.00 N +HETATM 127 C78 UNL 1 -14.234 2.999 0.627 1.00 0.00 C +HETATM 128 O18 UNL 1 -15.092 2.708 1.434 1.00 0.00 O +HETATM 129 N33 UNL 1 -14.066 2.464 -0.693 1.00 0.00 N +HETATM 130 C79 UNL 1 -13.271 3.377 -1.488 1.00 0.00 C +HETATM 131 C80 UNL 1 -12.761 4.450 -0.453 1.00 0.00 C +HETATM 132 C81 UNL 1 -14.976 1.401 -1.059 1.00 0.00 C +HETATM 133 N34 UNL 1 -14.145 0.203 -1.023 1.00 0.00 N +HETATM 134 C82 UNL 1 -14.017 -0.609 0.123 1.00 0.00 C +HETATM 135 O19 UNL 1 -14.585 -0.383 1.159 1.00 0.00 O +HETATM 136 C83 UNL 1 -13.231 -0.191 -2.028 1.00 0.00 C +HETATM 137 C84 UNL 1 14.638 1.498 2.138 1.00 0.00 C +HETATM 138 C85 UNL 1 14.693 2.769 2.376 1.00 0.00 C +HETATM 139 C86 UNL 1 15.835 3.629 2.046 1.00 0.00 C +HETATM 140 N35 UNL 1 15.992 4.775 2.578 1.00 0.00 N1+ +HETATM 141 C87 UNL 1 17.032 5.728 2.223 1.00 0.00 C +HETATM 142 C88 UNL 1 15.033 5.196 3.658 1.00 0.00 C +HETATM 143 C89 UNL 1 16.797 3.024 1.089 1.00 0.00 C +HETATM 144 C90 UNL 1 19.207 -3.871 -3.113 1.00 0.00 C +HETATM 145 H1 UNL 1 21.226 -2.347 -3.498 1.00 0.00 H +HETATM 146 H2 UNL 1 20.093 -1.137 -4.160 1.00 0.00 H +HETATM 147 H3 UNL 1 20.756 -0.975 -2.498 1.00 0.00 H +HETATM 148 H4 UNL 1 17.318 -3.843 -1.565 1.00 0.00 H +HETATM 149 H5 UNL 1 15.736 -2.964 0.128 1.00 0.00 H +HETATM 150 H6 UNL 1 19.163 0.071 -1.752 1.00 0.00 H +HETATM 151 H7 UNL 1 13.451 -0.478 -0.173 1.00 0.00 H +HETATM 152 H8 UNL 1 11.083 -2.644 2.698 1.00 0.00 H +HETATM 153 H9 UNL 1 13.193 -3.162 3.927 1.00 0.00 H +HETATM 154 H10 UNL 1 11.840 0.572 -0.395 1.00 0.00 H +HETATM 155 H11 UNL 1 10.134 1.668 -1.360 1.00 0.00 H +HETATM 156 H12 UNL 1 9.361 1.312 0.225 1.00 0.00 H +HETATM 157 H13 UNL 1 8.509 -0.943 -0.925 1.00 0.00 H +HETATM 158 H14 UNL 1 9.152 -0.173 -2.381 1.00 0.00 H +HETATM 159 H15 UNL 1 4.594 1.501 -2.780 1.00 0.00 H +HETATM 160 H16 UNL 1 6.074 2.557 -2.416 1.00 0.00 H +HETATM 161 H17 UNL 1 5.551 4.013 -0.968 1.00 0.00 H +HETATM 162 H18 UNL 1 5.604 4.450 1.530 1.00 0.00 H +HETATM 163 H19 UNL 1 4.652 2.732 3.076 1.00 0.00 H +HETATM 164 H20 UNL 1 3.779 0.643 2.223 1.00 0.00 H +HETATM 165 H21 UNL 1 7.349 -0.102 -3.630 1.00 0.00 H +HETATM 166 H22 UNL 1 7.335 -2.412 -4.696 1.00 0.00 H +HETATM 167 H23 UNL 1 5.616 -4.112 -3.928 1.00 0.00 H +HETATM 168 H24 UNL 1 3.952 -3.487 -2.086 1.00 0.00 H +HETATM 169 H25 UNL 1 2.006 1.074 2.160 1.00 0.00 H +HETATM 170 H26 UNL 1 0.872 -0.268 2.102 1.00 0.00 H +HETATM 171 H27 UNL 1 0.349 1.981 1.020 1.00 0.00 H +HETATM 172 H28 UNL 1 1.505 1.581 -0.277 1.00 0.00 H +HETATM 173 H29 UNL 1 0.249 -0.475 -0.676 1.00 0.00 H +HETATM 174 H30 UNL 1 -0.622 1.047 -1.011 1.00 0.00 H +HETATM 175 H31 UNL 1 -1.652 0.898 1.248 1.00 0.00 H +HETATM 176 H32 UNL 1 -0.898 -0.632 1.540 1.00 0.00 H +HETATM 177 H33 UNL 1 -4.206 1.997 -1.360 1.00 0.00 H +HETATM 178 H34 UNL 1 -3.527 2.180 0.255 1.00 0.00 H +HETATM 179 H35 UNL 1 -7.509 0.853 2.649 1.00 0.00 H +HETATM 180 H36 UNL 1 -5.974 -0.575 1.235 1.00 0.00 H +HETATM 181 H37 UNL 1 -3.868 -0.831 3.435 1.00 0.00 H +HETATM 182 H38 UNL 1 -2.670 0.347 2.997 1.00 0.00 H +HETATM 183 H39 UNL 1 -0.556 -2.543 0.284 1.00 0.00 H +HETATM 184 H40 UNL 1 -1.303 -3.758 -0.750 1.00 0.00 H +HETATM 185 H41 UNL 1 -0.602 -2.367 -1.546 1.00 0.00 H +HETATM 186 H42 UNL 1 -3.060 -3.088 -3.307 1.00 0.00 H +HETATM 187 H43 UNL 1 -4.015 -1.639 -3.769 1.00 0.00 H +HETATM 188 H44 UNL 1 -4.864 -5.118 -2.775 1.00 0.00 H +HETATM 189 H45 UNL 1 -3.935 -4.641 1.216 1.00 0.00 H +HETATM 190 H46 UNL 1 -2.842 -4.902 -0.196 1.00 0.00 H +HETATM 191 H47 UNL 1 -7.306 -4.299 -2.766 1.00 0.00 H +HETATM 192 H48 UNL 1 -7.833 -1.308 -0.392 1.00 0.00 H +HETATM 193 H49 UNL 1 -7.168 -2.335 0.818 1.00 0.00 H +HETATM 194 H50 UNL 1 -9.313 -4.745 1.376 1.00 0.00 H +HETATM 195 H51 UNL 1 -8.144 -6.697 0.194 1.00 0.00 H +HETATM 196 H52 UNL 1 -8.364 -6.906 -1.617 1.00 0.00 H +HETATM 197 H53 UNL 1 -11.549 -4.899 0.618 1.00 0.00 H +HETATM 198 H54 UNL 1 -13.046 -2.598 1.746 1.00 0.00 H +HETATM 199 H55 UNL 1 -12.049 -1.180 1.605 1.00 0.00 H +HETATM 200 H56 UNL 1 -13.482 -2.395 -2.086 1.00 0.00 H +HETATM 201 H57 UNL 1 -9.670 -2.809 -2.244 1.00 0.00 H +HETATM 202 H58 UNL 1 -11.002 -3.337 -3.224 1.00 0.00 H +HETATM 203 H59 UNL 1 -11.666 1.658 -3.731 1.00 0.00 H +HETATM 204 H60 UNL 1 -10.390 1.710 -2.581 1.00 0.00 H +HETATM 205 H61 UNL 1 -10.734 6.516 0.114 1.00 0.00 H +HETATM 206 H62 UNL 1 -9.620 5.766 -0.997 1.00 0.00 H +HETATM 207 H63 UNL 1 -6.355 4.214 3.520 1.00 0.00 H +HETATM 208 H64 UNL 1 -5.725 4.469 1.857 1.00 0.00 H +HETATM 209 H65 UNL 1 -8.969 3.176 3.601 1.00 0.00 H +HETATM 210 H66 UNL 1 -9.069 2.518 -0.450 1.00 0.00 H +HETATM 211 H67 UNL 1 -9.391 0.906 0.239 1.00 0.00 H +HETATM 212 H68 UNL 1 -10.119 5.368 3.016 1.00 0.00 H +HETATM 213 H69 UNL 1 -12.820 5.064 2.571 1.00 0.00 H +HETATM 214 H70 UNL 1 -13.138 3.272 2.845 1.00 0.00 H +HETATM 215 H71 UNL 1 -13.907 3.939 -2.243 1.00 0.00 H +HETATM 216 H72 UNL 1 -13.381 5.346 -0.570 1.00 0.00 H +HETATM 217 H73 UNL 1 -15.421 1.526 -2.028 1.00 0.00 H +HETATM 218 H74 UNL 1 -15.773 1.322 -0.260 1.00 0.00 H +HETATM 219 H75 UNL 1 -13.688 -0.276 -3.004 1.00 0.00 H +HETATM 220 H76 UNL 1 13.814 0.886 2.429 1.00 0.00 H +HETATM 221 H77 UNL 1 13.881 3.212 2.972 1.00 0.00 H +HETATM 222 H78 UNL 1 17.886 5.600 2.922 1.00 0.00 H +HETATM 223 H79 UNL 1 17.318 5.610 1.149 1.00 0.00 H +HETATM 224 H80 UNL 1 16.621 6.751 2.342 1.00 0.00 H +HETATM 225 H81 UNL 1 15.318 6.173 4.022 1.00 0.00 H +HETATM 226 H82 UNL 1 14.015 5.207 3.211 1.00 0.00 H +HETATM 227 H83 UNL 1 15.074 4.443 4.464 1.00 0.00 H +HETATM 228 H84 UNL 1 17.575 3.686 0.706 1.00 0.00 H +HETATM 229 H85 UNL 1 20.021 -4.141 -3.813 1.00 0.00 H +HETATM 230 H86 UNL 1 19.306 -4.500 -2.213 1.00 0.00 H +HETATM 231 H87 UNL 1 18.193 -4.067 -3.549 1.00 0.00 H +CONECT 1 2 145 146 147 +CONECT 2 3 144 +CONECT 3 4 8 8 +CONECT 4 5 5 148 +CONECT 5 6 149 +CONECT 6 7 7 12 +CONECT 7 8 9 +CONECT 8 150 +CONECT 9 10 +CONECT 10 11 143 143 +CONECT 11 12 12 137 +CONECT 12 13 +CONECT 13 14 18 18 +CONECT 14 15 15 151 +CONECT 15 16 22 +CONECT 16 17 17 152 +CONECT 17 18 153 +CONECT 18 19 +CONECT 19 20 20 21 +CONECT 22 23 23 24 +CONECT 24 25 154 +CONECT 25 26 155 156 +CONECT 26 27 157 158 +CONECT 27 28 28 29 +CONECT 29 30 40 +CONECT 30 31 159 160 +CONECT 31 32 32 36 +CONECT 32 33 161 +CONECT 33 34 34 162 +CONECT 34 35 163 +CONECT 35 36 36 164 +CONECT 36 37 +CONECT 37 38 38 47 +CONECT 38 39 45 +CONECT 39 40 44 44 +CONECT 40 41 41 +CONECT 41 42 165 +CONECT 42 43 43 166 +CONECT 43 44 167 +CONECT 44 168 +CONECT 45 46 46 +CONECT 46 47 +CONECT 47 48 +CONECT 48 49 169 170 +CONECT 49 50 171 172 +CONECT 50 51 173 174 +CONECT 51 52 175 176 +CONECT 52 53 63 67 +CONECT 53 54 70 +CONECT 54 55 177 178 +CONECT 55 56 60 +CONECT 56 57 57 58 +CONECT 58 59 120 +CONECT 59 60 115 179 +CONECT 60 61 180 +CONECT 61 62 116 +CONECT 62 63 181 182 +CONECT 63 64 +CONECT 64 65 65 66 +CONECT 66 67 76 +CONECT 67 68 69 +CONECT 68 183 184 185 +CONECT 69 70 72 +CONECT 70 71 71 +CONECT 72 73 186 187 +CONECT 73 74 82 +CONECT 74 75 80 188 +CONECT 75 76 77 +CONECT 76 189 190 +CONECT 77 78 78 79 +CONECT 79 80 88 +CONECT 80 81 191 +CONECT 81 82 84 +CONECT 82 83 83 +CONECT 84 85 192 193 +CONECT 85 86 94 +CONECT 86 87 92 194 +CONECT 87 88 89 +CONECT 88 195 196 +CONECT 89 90 90 91 +CONECT 91 92 100 +CONECT 92 93 197 +CONECT 93 94 96 +CONECT 94 95 95 +CONECT 96 97 198 199 +CONECT 97 98 134 +CONECT 98 99 136 200 +CONECT 99 100 101 +CONECT 100 201 202 +CONECT 101 102 102 103 +CONECT 103 104 136 +CONECT 104 105 203 204 +CONECT 105 106 130 +CONECT 106 107 107 108 +CONECT 108 109 131 +CONECT 109 110 205 206 +CONECT 110 111 124 +CONECT 111 112 112 113 +CONECT 113 114 118 +CONECT 114 115 207 208 +CONECT 115 116 +CONECT 116 117 117 +CONECT 118 119 124 209 +CONECT 119 120 121 +CONECT 120 210 211 +CONECT 121 122 122 123 +CONECT 123 124 125 +CONECT 124 212 +CONECT 125 126 213 214 +CONECT 126 127 131 +CONECT 127 128 128 129 +CONECT 129 130 132 +CONECT 130 131 215 +CONECT 131 216 +CONECT 132 133 217 218 +CONECT 133 134 136 +CONECT 134 135 135 +CONECT 136 219 +CONECT 137 138 138 220 +CONECT 138 139 221 +CONECT 139 140 140 143 +CONECT 140 141 142 +CONECT 141 222 223 224 +CONECT 142 225 226 227 +CONECT 143 228 +CONECT 144 229 230 231 +END diff --git a/structures_3d/PBNBYLJTNLWXOD-UHFFFAOYSA-N.sdf b/structures_3d/PBNBYLJTNLWXOD-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2e5c0e241a09649b6ea2a436fb71c1c86afd7de5 --- /dev/null +++ b/structures_3d/PBNBYLJTNLWXOD-UHFFFAOYSA-N.sdf @@ -0,0 +1,497 @@ + + RDKit 3D + +231260 0 0 0 0 0 0 0 0999 V2000 + 20.3802 -1.6907 -3.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.2772 -2.4583 -2.6956 N 0 0 0 0 0 0 0 0 0 0 0 0 + 18.3765 -1.9480 -1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3736 -2.8070 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.5096 -2.3167 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.6082 -0.9930 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.5418 -0.1155 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.4392 -0.5884 -1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6189 1.1932 -0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 + 16.6946 1.7487 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6995 0.8359 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6378 -0.4509 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5099 -1.2409 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3380 -1.0174 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1091 -1.5076 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0558 -2.2510 2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2192 -2.5382 3.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4783 -2.0398 2.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.7423 -2.3626 3.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5851 -3.1800 4.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8628 -1.8758 3.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8346 -1.0313 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7853 -1.5523 0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9574 0.1005 -0.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8020 0.8418 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7281 0.0105 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5145 0.9192 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7061 2.1525 -1.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2123 0.5681 -1.7178 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3435 1.7404 -2.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7342 2.0505 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1321 3.3155 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1430 3.5591 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6122 2.5947 1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1148 1.4293 1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1439 1.0787 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6247 -0.2628 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9787 -1.4265 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9396 -1.6197 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9218 -0.6981 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7189 -0.9289 -3.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6281 -2.1641 -3.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6404 -3.1254 -3.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7968 -2.8487 -2.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0871 -2.4438 -0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2419 -1.9147 0.5546 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5108 -0.6131 0.7791 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5889 0.3073 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8603 1.1482 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2266 0.4015 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3320 0.0104 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5860 -0.6551 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2931 0.2291 -0.5967 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0954 1.4824 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3897 1.1743 0.1677 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5793 1.7421 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7088 2.2802 -1.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5423 1.6366 0.6554 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8811 1.3302 1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7218 0.4785 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6952 0.7110 2.3664 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5866 -0.1450 2.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3436 -0.9989 1.4681 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9197 -2.2732 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7472 -2.6854 2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4231 -2.8737 0.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5594 -2.0420 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1481 -2.6602 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0257 -1.5899 -1.8602 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1378 -0.1956 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1938 0.4386 -2.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7303 -2.3630 -2.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9060 -2.9691 -2.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1495 -4.3383 -2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7855 -4.7389 -0.6613 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6718 -4.3033 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8729 -5.4214 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0291 -5.8329 1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9249 -5.4459 -0.9893 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7456 -4.3027 -1.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8182 -2.9550 -1.1534 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9918 -2.1247 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1641 -0.9709 -2.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6926 -2.3917 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9694 -3.0046 0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4527 -4.3122 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2269 -5.2172 -0.7766 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1857 -6.1749 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3420 -5.3014 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6405 -6.1506 -2.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1475 -4.1343 -1.2952 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9710 -4.0734 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1693 -2.8110 0.7525 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9335 -2.1476 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7250 -1.0864 1.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3831 -2.0769 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1570 -1.7109 -0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.8506 -1.6795 -1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4699 -1.7752 -1.9015 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7413 -3.0251 -2.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8951 -0.5232 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7093 -0.3167 -1.9227 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9338 0.4405 -2.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5109 1.6928 -2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.0338 2.9535 -2.1198 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0005 3.9060 -1.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9726 4.0233 -2.4725 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3819 4.6634 -0.7406 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3378 5.5700 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5856 5.0016 0.9613 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1836 4.9564 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4091 5.5214 0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8219 4.1283 2.0445 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4558 3.8754 2.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1126 2.4509 2.4292 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9227 1.9302 2.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2563 2.4922 3.8365 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0103 3.5042 2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4822 2.3942 1.6893 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9278 1.8841 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8779 2.3998 1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5938 1.4406 1.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2480 3.7336 2.1895 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0929 4.5589 2.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.6587 4.0336 2.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1394 3.8687 0.8283 N 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2338 2.9988 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.0916 2.7075 1.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.0665 2.4636 -0.6931 N 0 0 0 0 0 0 0 0 0 0 0 0 + -13.2708 3.3766 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7613 4.4504 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.9761 1.4014 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.1445 0.2032 -1.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 + -14.0170 -0.6090 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.5853 -0.3834 1.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 + -13.2311 -0.1910 -2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6382 1.4976 2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6930 2.7690 2.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.8349 3.6290 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9924 4.7748 2.5778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 17.0325 5.7284 2.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0326 5.1962 3.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7968 3.0242 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.2071 -3.8709 -3.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.2261 -2.3470 -3.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.0930 -1.1368 -4.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.7558 -0.9746 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3179 -3.8431 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.7365 -2.9637 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.1629 0.0706 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4514 -0.4775 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0830 -2.6438 2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1926 -3.1617 3.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8403 0.5723 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1340 1.6683 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3605 1.3117 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5093 -0.9433 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1520 -0.1734 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5939 1.5014 -2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0744 2.5568 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5507 4.0129 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6037 4.4504 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6516 2.7318 3.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7793 0.6435 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3493 -0.1018 -3.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3347 -2.4118 -4.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6156 -4.1117 -3.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9522 -3.4873 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0059 1.0736 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8722 -0.2679 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3491 1.9810 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5051 1.5806 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2486 -0.4755 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6216 1.0467 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6521 0.8981 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8984 -0.6316 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2057 1.9974 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5272 2.1801 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5090 0.8528 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9735 -0.5748 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8683 -0.8308 3.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6704 0.3465 2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5563 -2.5434 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3032 -3.7584 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6017 -2.3668 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0601 -3.0879 -3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0154 -1.6388 -3.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8641 -5.1180 -2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9355 -4.6412 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8422 -4.9019 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3055 -4.2985 -2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8327 -1.3081 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1675 -2.3353 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3132 -4.7451 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1443 -6.6966 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3644 -6.9058 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5486 -4.8988 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0457 -2.5982 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.0486 -1.1798 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.4821 -2.3949 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6703 -2.8087 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0017 -3.3375 -3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6661 1.6582 -3.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3902 1.7101 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7335 6.5160 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6201 5.7664 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3546 4.2143 3.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7255 4.4692 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9693 3.1762 3.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0693 2.5180 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3910 0.9058 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1192 5.3679 3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.8197 5.0636 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1377 3.2722 2.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.9073 3.9394 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.3806 5.3460 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -15.4206 1.5256 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -15.7726 1.3218 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.6883 -0.2759 -3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8141 0.8858 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8808 3.2121 2.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.8865 5.5999 2.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3181 5.6097 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.6209 6.7513 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3176 6.1726 4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0146 5.2075 3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0745 4.4427 4.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.5753 3.6864 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.0206 -4.1413 -3.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3065 -4.4996 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.1933 -4.0668 -3.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 15 22 1 0 + 22 23 2 0 + 22 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 27 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 2 0 + 43 44 1 0 + 38 45 1 0 + 45 46 2 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 2 0 + 56 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 2 0 + 64 66 1 0 + 66 67 1 0 + 67 68 1 0 + 67 69 1 0 + 69 70 1 0 + 70 71 2 0 + 69 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 75 77 1 0 + 77 78 2 0 + 77 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 1 0 + 82 83 2 0 + 81 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 1 0 + 87 88 1 0 + 87 89 1 0 + 89 90 2 0 + 89 91 1 0 + 91 92 1 0 + 92 93 1 0 + 93 94 1 0 + 94 95 2 0 + 93 96 1 0 + 96 97 1 0 + 97 98 1 0 + 98 99 1 0 + 99100 1 0 + 99101 1 0 +101102 2 0 +101103 1 0 +103104 1 0 +104105 1 0 +105106 1 0 +106107 2 0 +106108 1 0 +108109 1 0 +109110 1 0 +110111 1 0 +111112 2 0 +111113 1 0 +113114 1 0 +114115 1 0 +115116 1 0 +116117 2 0 +113118 1 0 +118119 1 0 +119120 1 0 +119121 1 0 +121122 2 0 +121123 1 0 +123124 1 0 +123125 1 0 +125126 1 0 +126127 1 0 +127128 2 0 +127129 1 0 +129130 1 0 +130131 1 0 +129132 1 0 +132133 1 0 +133134 1 0 +134135 2 0 +133136 1 0 + 11137 1 0 +137138 2 0 +138139 1 0 +139140 2 3 +140141 1 0 +140142 1 0 +139143 1 0 + 2144 1 0 + 8 3 2 0 +143 10 2 0 + 12 6 1 0 + 18 13 2 0 + 40 29 1 0 + 63 52 1 0 + 76 66 1 0 + 88 79 1 0 +100 91 1 0 +136103 1 0 + 36 31 1 0 + 47 37 1 0 + 67 52 1 0 + 82 73 1 0 + 94 85 1 0 +134 97 1 0 + 44 39 2 0 + 70 53 1 0 + 80 74 1 0 + 92 86 1 0 +136 98 1 0 + 60 55 1 0 +116 61 1 0 +124118 1 0 +131126 1 0 +120 58 1 0 +115 59 1 0 +130105 1 0 +131108 1 0 +124110 1 0 + 1145 1 0 + 1146 1 0 + 1147 1 0 + 4148 1 0 + 5149 1 0 + 8150 1 0 + 14151 1 0 + 16152 1 0 + 17153 1 0 + 24154 1 0 + 25155 1 0 + 25156 1 0 + 26157 1 0 + 26158 1 0 + 30159 1 0 + 30160 1 0 + 32161 1 0 + 33162 1 0 + 34163 1 0 + 35164 1 0 + 41165 1 0 + 42166 1 0 + 43167 1 0 + 44168 1 0 + 48169 1 0 + 48170 1 0 + 49171 1 0 + 49172 1 0 + 50173 1 0 + 50174 1 0 + 51175 1 0 + 51176 1 0 + 54177 1 0 + 54178 1 0 + 59179 1 0 + 60180 1 0 + 62181 1 0 + 62182 1 0 + 68183 1 0 + 68184 1 0 + 68185 1 0 + 72186 1 0 + 72187 1 0 + 74188 1 0 + 76189 1 0 + 76190 1 0 + 80191 1 0 + 84192 1 0 + 84193 1 0 + 86194 1 0 + 88195 1 0 + 88196 1 0 + 92197 1 0 + 96198 1 0 + 96199 1 0 + 98200 1 0 +100201 1 0 +100202 1 0 +104203 1 0 +104204 1 0 +109205 1 0 +109206 1 0 +114207 1 0 +114208 1 0 +118209 1 0 +120210 1 0 +120211 1 0 +124212 1 0 +125213 1 0 +125214 1 0 +130215 1 0 +131216 1 0 +132217 1 0 +132218 1 0 +136219 1 0 +137220 1 0 +138221 1 0 +141222 1 0 +141223 1 0 +141224 1 0 +142225 1 0 +142226 1 0 +142227 1 0 +143228 1 0 +144229 1 0 +144230 1 0 +144231 1 0 +M CHG 2 21 -1 140 1 +M END diff --git a/structures_3d/PBNBYLJTNLWXOD-UHFFFAOYSA-N.xyz b/structures_3d/PBNBYLJTNLWXOD-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..62806d4d219c4fc13fd6caa3b33a9bcf4cd4b8a4 --- /dev/null +++ b/structures_3d/PBNBYLJTNLWXOD-UHFFFAOYSA-N.xyz @@ -0,0 +1,233 @@ +231 + +C 20.380174 -1.690698 -3.246499 +N 19.277190 -2.458277 -2.695631 +C 18.376531 -1.947973 -1.772103 +C 17.373582 -2.806994 -1.241738 +C 16.509557 -2.316713 -0.278876 +C 16.608227 -0.993023 0.092097 +C 17.541795 -0.115462 -0.412104 +C 18.439211 -0.588382 -1.339858 +O 17.618866 1.193181 -0.089604 +C 16.694575 1.748684 0.795360 +C 15.699519 0.835865 1.251378 +C 15.637771 -0.450873 1.027858 +C 14.509908 -1.240909 1.491917 +C 13.338025 -1.017360 0.739528 +C 12.109128 -1.507628 1.192873 +C 12.055835 -2.250967 2.345474 +C 13.219168 -2.538152 3.032345 +C 14.478277 -2.039789 2.607763 +C 15.742291 -2.362582 3.347656 +O 15.585150 -3.179986 4.321860 +O 16.862829 -1.875784 3.037611 +C 10.834568 -1.031310 0.597856 +O 9.785331 -1.552349 0.898458 +N 10.957378 0.100525 -0.275966 +C 9.802009 0.841814 -0.691444 +C 8.728080 0.010548 -1.388035 +C 7.514484 0.919218 -1.350128 +O 7.706104 2.152471 -1.112556 +N 6.212286 0.568100 -1.717846 +C 5.343549 1.740448 -2.052629 +C 4.734221 2.050543 -0.731511 +C 5.132103 3.315477 -0.222390 +C 5.142998 3.559098 1.114060 +C 4.612187 2.594712 1.983116 +C 4.114754 1.429271 1.511479 +C 4.143929 1.078734 0.175228 +C 3.624746 -0.262818 0.012394 +C 3.978744 -1.426478 -0.652782 +C 4.939584 -1.619716 -1.733121 +C 5.921846 -0.698079 -2.226002 +C 6.718896 -0.928896 -3.314751 +C 6.628073 -2.164074 -3.897239 +C 5.640446 -3.125424 -3.442241 +C 4.796801 -2.848688 -2.408641 +N 3.087145 -2.443766 -0.301576 +N 2.241898 -1.914749 0.554647 +N 2.510841 -0.613080 0.779077 +C 1.588882 0.307341 1.513217 +C 0.860343 1.148168 0.505723 +C -0.226621 0.401474 -0.226379 +C -1.331952 0.010392 0.732210 +C -2.586019 -0.655128 0.312813 +N -3.293052 0.229088 -0.596694 +C -4.095405 1.482382 -0.402614 +N -5.389692 1.174255 0.167660 +C -6.579303 1.742059 -0.346925 +O -6.708773 2.280217 -1.423021 +N -7.542251 1.636604 0.655435 +C -6.881121 1.330240 1.879366 +C -5.721817 0.478468 1.405829 +N -4.695164 0.711042 2.366370 +C -3.586579 -0.145012 2.634387 +N -3.343613 -0.998854 1.468055 +C -3.919703 -2.273224 1.381218 +O -4.747232 -2.685395 2.149153 +N -3.423064 -2.873667 0.234733 +C -2.559424 -2.042046 -0.540335 +C -1.148123 -2.660211 -0.614628 +N -3.025706 -1.589937 -1.860234 +C -3.137792 -0.195645 -1.937955 +O -3.193797 0.438581 -2.951097 +C -3.730341 -2.363028 -2.887269 +N -4.906037 -2.969108 -2.377843 +C -5.149486 -4.338300 -2.014693 +N -4.785515 -4.738897 -0.661335 +C -3.671794 -4.303255 0.172827 +C -5.872925 -5.421390 -0.051220 +O -6.029078 -5.832895 1.075371 +N -6.924877 -5.445905 -0.989276 +C -6.745569 -4.302713 -1.800382 +N -6.818215 -2.954965 -1.153415 +C -5.991789 -2.124654 -1.946584 +O -6.164104 -0.970927 -2.207401 +C -7.692625 -2.391749 -0.128985 +N -8.969413 -3.004551 0.174944 +C -9.452658 -4.312246 0.329778 +N -9.226892 -5.217225 -0.776620 +C -8.185694 -6.174873 -0.796298 +C -10.342017 -5.301365 -1.641305 +O -10.640544 -6.150644 -2.462791 +N -11.147547 -4.134343 -1.295185 +C -10.970967 -4.073356 0.145761 +N -11.169285 -2.810957 0.752522 +C -9.933474 -2.147631 0.860215 +O -9.724954 -1.086399 1.411204 +C -12.383145 -2.076863 1.035811 +N -13.157013 -1.710876 -0.160851 +C -12.850642 -1.679529 -1.572601 +N -11.469950 -1.775182 -1.901541 +C -10.741255 -3.025147 -2.177281 +C -10.895142 -0.523159 -1.939637 +O -9.709293 -0.316677 -1.922650 +N -11.933790 0.440505 -2.052911 +C -11.510909 1.692794 -2.648067 +N -12.033819 2.953494 -2.119800 +C -11.000533 3.906045 -1.871948 +O -9.972605 4.023319 -2.472474 +N -11.381938 4.663418 -0.740628 +C -10.337841 5.570018 -0.186157 +N -9.585630 5.001573 0.961325 +C -8.183559 4.956427 0.961025 +O -7.409141 5.521419 0.235608 +N -7.821918 4.128348 2.044456 +C -6.455765 3.875449 2.482848 +N -6.112551 2.450852 2.429236 +C -4.922683 1.930218 2.991311 +O -4.256303 2.492219 3.836477 +C -9.010317 3.504161 2.529987 +N -9.482181 2.394178 1.689338 +C -8.927820 1.884071 0.444647 +C -10.877906 2.399779 1.821831 +O -11.593772 1.440596 1.636955 +N -11.247974 3.733583 2.189461 +C -10.092904 4.558936 2.237967 +C -12.658654 4.033555 2.197883 +N -13.139357 3.868712 0.828279 +C -14.233809 2.998764 0.626996 +O -15.091595 2.707539 1.434160 +N -14.066495 2.463600 -0.693102 +C -13.270804 3.376572 -1.487538 +C -12.761305 4.450378 -0.452695 +C -14.976098 1.401427 -1.059398 +N -14.144526 0.203199 -1.023026 +C -14.016965 -0.609020 0.122996 +O -14.585305 -0.383401 1.158929 +C -13.231051 -0.191011 -2.028305 +C 14.638159 1.497568 2.137837 +C 14.692957 2.768978 2.376407 +C 15.834922 3.628973 2.046146 +N 15.992403 4.774752 2.577762 +C 17.032487 5.728440 2.223129 +C 15.032569 5.196156 3.658395 +C 16.796757 3.024221 1.088766 +C 19.207138 -3.870855 -3.112946 +H 21.226145 -2.346990 -3.497915 +H 20.093039 -1.136766 -4.160195 +H 20.755836 -0.974585 -2.497695 +H 17.317904 -3.843146 -1.564627 +H 15.736486 -2.963671 0.128217 +H 19.162900 0.070560 -1.751653 +H 13.451394 -0.477545 -0.173051 +H 11.083013 -2.643787 2.698116 +H 13.192609 -3.161679 3.926958 +H 11.840271 0.572254 -0.395355 +H 10.133967 1.668324 -1.360317 +H 9.360504 1.311740 0.225032 +H 8.509279 -0.943310 -0.925056 +H 9.152030 -0.173371 -2.381494 +H 4.593872 1.501369 -2.779867 +H 6.074392 2.556762 -2.416347 +H 5.550712 4.012943 -0.968460 +H 5.603679 4.450446 1.530106 +H 4.651622 2.731842 3.076403 +H 3.779252 0.643469 2.223378 +H 7.349280 -0.101820 -3.630346 +H 7.334679 -2.411832 -4.696212 +H 5.615569 -4.111658 -3.927598 +H 3.952173 -3.487329 -2.085853 +H 2.005909 1.073644 2.160249 +H 0.872222 -0.267945 2.101977 +H 0.349120 1.981038 1.019630 +H 1.505119 1.580562 -0.277442 +H 0.248552 -0.475491 -0.676446 +H -0.621629 1.046724 -1.011019 +H -1.652057 0.898127 1.248459 +H -0.898429 -0.631640 1.539581 +H -4.205698 1.997439 -1.360311 +H -3.527205 2.180118 0.254797 +H -7.509021 0.852782 2.649276 +H -5.973550 -0.574777 1.234636 +H -3.868252 -0.830838 3.435389 +H -2.670387 0.346529 2.996765 +H -0.556275 -2.543421 0.284279 +H -1.303198 -3.758353 -0.750068 +H -0.601694 -2.366772 -1.545565 +H -3.060136 -3.087914 -3.306687 +H -4.015372 -1.638814 -3.769189 +H -4.864090 -5.118030 -2.774928 +H -3.935455 -4.641215 1.215543 +H -2.842235 -4.901906 -0.195940 +H -7.305509 -4.298537 -2.766208 +H -7.832696 -1.308108 -0.392296 +H -7.167549 -2.335258 0.818275 +H -9.313208 -4.745104 1.375582 +H -8.144313 -6.696632 0.194439 +H -8.364432 -6.905795 -1.617037 +H -11.548563 -4.898836 0.617746 +H -13.045742 -2.598204 1.745883 +H -12.048624 -1.179807 1.604715 +H -13.482141 -2.394852 -2.085509 +H -9.670329 -2.808701 -2.244372 +H -11.001681 -3.337482 -3.223634 +H -11.666127 1.658178 -3.731205 +H -10.390235 1.710053 -2.581148 +H -10.733504 6.515988 0.114063 +H -9.620124 5.766440 -0.996581 +H -6.354576 4.214329 3.519721 +H -5.725484 4.469240 1.857130 +H -8.969341 3.176228 3.600789 +H -9.069350 2.518016 -0.449568 +H -9.390950 0.905834 0.238822 +H -10.119238 5.367895 3.015603 +H -12.819730 5.063627 2.571371 +H -13.137743 3.272192 2.844945 +H -13.907338 3.939424 -2.242573 +H -13.380617 5.346018 -0.570205 +H -15.420579 1.525577 -2.028482 +H -15.772595 1.321752 -0.259622 +H -13.688343 -0.275928 -3.003847 +H 13.814071 0.885817 2.428669 +H 13.880832 3.212056 2.972392 +H 17.886498 5.599944 2.922106 +H 17.318125 5.609708 1.148696 +H 16.620940 6.751331 2.341706 +H 15.317621 6.172600 4.022468 +H 14.014582 5.207473 3.210818 +H 15.074476 4.442701 4.463540 +H 17.575308 3.686358 0.706208 +H 20.020612 -4.141279 -3.812963 +H 19.306461 -4.499585 -2.212795 +H 18.193331 -4.066780 -3.548576 diff --git a/structures_3d/PCHGTXYLEAQWOM-QRPNPIFTSA-N.pdb b/structures_3d/PCHGTXYLEAQWOM-QRPNPIFTSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a4fd2005d3d3663c47c8fb085017e383de318fe8 --- /dev/null +++ b/structures_3d/PCHGTXYLEAQWOM-QRPNPIFTSA-N.pdb @@ -0,0 +1,48 @@ +HETATM 1 C1 UNL 1 -2.520 -2.872 0.775 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.076 -1.462 1.021 1.00 0.00 C +HETATM 3 O1 UNL 1 -2.186 -0.919 2.152 1.00 0.00 O +HETATM 4 N1 UNL 1 -1.519 -0.769 -0.104 1.00 0.00 N +HETATM 5 C3 UNL 1 -1.066 0.587 0.035 1.00 0.00 C +HETATM 6 C4 UNL 1 0.395 0.770 -0.194 1.00 0.00 C +HETATM 7 C5 UNL 1 1.293 -0.002 0.732 1.00 0.00 C +HETATM 8 C6 UNL 1 2.726 0.340 0.309 1.00 0.00 C +HETATM 9 C7 UNL 1 3.665 -0.423 1.224 1.00 0.00 C +HETATM 10 N2 UNL 1 5.046 -0.188 0.932 1.00 0.00 N +HETATM 11 C8 UNL 1 -1.782 1.513 -0.883 1.00 0.00 C +HETATM 12 O2 UNL 1 -1.538 2.748 -0.923 1.00 0.00 O +HETATM 13 O3 UNL 1 -2.754 0.984 -1.723 1.00 0.00 O +HETATM 14 C9 UNL 1 -3.479 1.829 -2.632 1.00 0.00 C +HETATM 15 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 16 H1 UNL 1 -2.812 -3.012 -0.283 1.00 0.00 H +HETATM 17 H2 UNL 1 -3.294 -3.120 1.503 1.00 0.00 H +HETATM 18 H3 UNL 1 -1.635 -3.513 1.029 1.00 0.00 H +HETATM 19 H4 UNL 1 -1.431 -1.232 -1.045 1.00 0.00 H +HETATM 20 H5 UNL 1 -1.261 0.856 1.115 1.00 0.00 H +HETATM 21 H6 UNL 1 0.605 1.852 0.036 1.00 0.00 H +HETATM 22 H7 UNL 1 0.686 0.656 -1.253 1.00 0.00 H +HETATM 23 H8 UNL 1 1.218 0.339 1.784 1.00 0.00 H +HETATM 24 H9 UNL 1 1.189 -1.082 0.709 1.00 0.00 H +HETATM 25 H10 UNL 1 2.900 0.014 -0.736 1.00 0.00 H +HETATM 26 H11 UNL 1 2.854 1.426 0.392 1.00 0.00 H +HETATM 27 H12 UNL 1 3.477 -1.495 1.125 1.00 0.00 H +HETATM 28 H13 UNL 1 3.488 -0.147 2.276 1.00 0.00 H +HETATM 29 H14 UNL 1 5.412 -0.693 0.111 1.00 0.00 H +HETATM 30 H15 UNL 1 5.318 0.812 0.988 1.00 0.00 H +HETATM 31 H16 UNL 1 -3.925 1.236 -3.439 1.00 0.00 H +HETATM 32 H17 UNL 1 -4.224 2.363 -2.004 1.00 0.00 H +HETATM 33 H18 UNL 1 -2.770 2.604 -3.028 1.00 0.00 H +HETATM 34 H19 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 16 17 18 +CONECT 2 3 3 4 +CONECT 4 5 19 +CONECT 5 6 11 20 +CONECT 6 7 21 22 +CONECT 7 8 23 24 +CONECT 8 9 25 26 +CONECT 9 10 27 28 +CONECT 10 29 30 +CONECT 11 12 12 13 +CONECT 13 14 +CONECT 14 31 32 33 +CONECT 15 34 +END diff --git a/structures_3d/PCHGTXYLEAQWOM-QRPNPIFTSA-N.sdf b/structures_3d/PCHGTXYLEAQWOM-QRPNPIFTSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..60e9ffd759f1dd15c81e393ec738424bc8e96ec6 --- /dev/null +++ b/structures_3d/PCHGTXYLEAQWOM-QRPNPIFTSA-N.sdf @@ -0,0 +1,71 @@ + + RDKit 3D + + 34 32 0 0 0 0 0 0 0 0999 V2000 + -2.5199 -2.8715 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0761 -1.4624 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1864 -0.9189 2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5191 -0.7691 -0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0658 0.5866 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3949 0.7703 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2931 -0.0024 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7265 0.3403 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6648 -0.4226 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0463 -0.1883 0.9323 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7815 1.5126 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5381 2.7476 -0.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7538 0.9845 -1.7229 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4791 1.8291 -2.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8116 -3.0125 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2936 -3.1201 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6345 -3.5130 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4312 -1.2322 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2606 0.8565 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6047 1.8522 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6859 0.6561 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2178 0.3387 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1889 -1.0819 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8996 0.0140 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8536 1.4261 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4770 -1.4949 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4879 -0.1474 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4115 -0.6928 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3175 0.8116 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9251 1.2361 -3.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2240 2.3633 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7695 2.6041 -3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 5 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 1 16 1 0 + 1 17 1 0 + 1 18 1 0 + 4 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 9 27 1 0 + 9 28 1 0 + 10 29 1 0 + 10 30 1 0 + 14 31 1 0 + 14 32 1 0 + 14 33 1 0 + 15 34 1 0 +M END diff --git a/structures_3d/PCHGTXYLEAQWOM-QRPNPIFTSA-N.xyz b/structures_3d/PCHGTXYLEAQWOM-QRPNPIFTSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fa95b9192153446f4dfb56abd0d33eb8f5d78b98 --- /dev/null +++ b/structures_3d/PCHGTXYLEAQWOM-QRPNPIFTSA-N.xyz @@ -0,0 +1,36 @@ +34 + +C -2.519919 -2.871517 0.775373 +C -2.076088 -1.462355 1.021288 +O -2.186417 -0.918946 2.152474 +N -1.519115 -0.769081 -0.104470 +C -1.065842 0.586582 0.035118 +C 0.394948 0.770257 -0.194395 +C 1.293126 -0.002421 0.731935 +C 2.726458 0.340342 0.309266 +C 3.664765 -0.422558 1.223730 +N 5.046326 -0.188317 0.932305 +C -1.781524 1.512578 -0.882580 +O -1.538064 2.747637 -0.923082 +O -2.753760 0.984499 -1.722864 +C -3.479108 1.829090 -2.631580 +Cl 0.682834 0.000000 0.000000 +H -2.811612 -3.012491 -0.283225 +H -3.293562 -3.120059 1.502877 +H -1.634530 -3.512971 1.028905 +H -1.431236 -1.232187 -1.045339 +H -1.260601 0.856489 1.114806 +H 0.604690 1.852235 0.036283 +H 0.685928 0.656145 -1.253152 +H 1.217753 0.338686 1.783521 +H 1.188932 -1.081857 0.708887 +H 2.899642 0.014038 -0.736214 +H 2.853559 1.426146 0.392111 +H 3.477000 -1.494916 1.124542 +H 3.487851 -0.147424 2.275832 +H 5.411534 -0.692848 0.110892 +H 5.317506 0.811631 0.988364 +H -3.925104 1.236117 -3.439137 +H -4.224006 2.363327 -2.004144 +H -2.769530 2.604147 -3.028328 +H -0.682834 0.000000 0.000000 diff --git a/structures_3d/PCQXZFIATDPNBV-UHFFFAOYSA-N.pdb b/structures_3d/PCQXZFIATDPNBV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..52ad9be8f96f0f4c2e0de90e552456121be4d355 --- /dev/null +++ b/structures_3d/PCQXZFIATDPNBV-UHFFFAOYSA-N.pdb @@ -0,0 +1,173 @@ +HETATM 1 C1 UNL 1 -8.956 3.443 1.858 1.00 0.00 C +HETATM 2 O1 UNL 1 -8.046 4.225 2.087 1.00 0.00 O +HETATM 3 O2 UNL 1 -10.232 3.786 2.150 1.00 0.00 O +HETATM 4 C2 UNL 1 -8.856 2.024 1.295 1.00 0.00 C +HETATM 5 N1 UNL 1 -7.801 1.926 0.267 1.00 0.00 N +HETATM 6 C3 UNL 1 -8.035 0.783 -0.647 1.00 0.00 C +HETATM 7 C4 UNL 1 -8.092 -0.633 -0.002 1.00 0.00 C +HETATM 8 N2 UNL 1 -7.993 -1.749 -0.963 1.00 0.00 N +HETATM 9 C5 UNL 1 -6.679 -1.831 -1.647 1.00 0.00 C +HETATM 10 C6 UNL 1 -5.507 -2.312 -0.761 1.00 0.00 C +HETATM 11 N3 UNL 1 -4.851 -3.407 -1.311 1.00 0.00 N +HETATM 12 C7 UNL 1 -3.667 -4.021 -0.853 1.00 0.00 C +HETATM 13 C8 UNL 1 -3.264 -5.194 -1.508 1.00 0.00 C +HETATM 14 C9 UNL 1 -2.092 -5.857 -1.130 1.00 0.00 C +HETATM 15 C10 UNL 1 -1.302 -5.341 -0.107 1.00 0.00 C +HETATM 16 O3 UNL 1 -0.202 -6.074 0.269 1.00 0.00 O +HETATM 17 C11 UNL 1 1.001 -5.417 0.377 1.00 0.00 C +HETATM 18 C12 UNL 1 1.772 -5.701 1.502 1.00 0.00 C +HETATM 19 C13 UNL 1 3.047 -5.147 1.631 1.00 0.00 C +HETATM 20 C14 UNL 1 3.573 -4.316 0.632 1.00 0.00 C +HETATM 21 N4 UNL 1 4.887 -3.845 0.825 1.00 0.00 N +HETATM 22 C15 UNL 1 5.659 -3.077 -0.042 1.00 0.00 C +HETATM 23 C16 UNL 1 7.088 -2.892 0.513 1.00 0.00 C +HETATM 24 N5 UNL 1 7.902 -1.811 -0.090 1.00 0.00 N +HETATM 25 C17 UNL 1 7.245 -0.492 0.034 1.00 0.00 C +HETATM 26 C18 UNL 1 8.305 0.632 0.185 1.00 0.00 C +HETATM 27 N6 UNL 1 7.778 2.013 0.295 1.00 0.00 N +HETATM 28 C19 UNL 1 6.960 2.183 1.522 1.00 0.00 C +HETATM 29 C20 UNL 1 5.471 2.284 1.146 1.00 0.00 C +HETATM 30 N7 UNL 1 5.109 3.563 0.755 1.00 0.00 N +HETATM 31 C21 UNL 1 3.840 4.026 0.357 1.00 0.00 C +HETATM 32 C22 UNL 1 2.673 3.267 0.422 1.00 0.00 C +HETATM 33 C23 UNL 1 1.445 3.805 0.006 1.00 0.00 C +HETATM 34 C24 UNL 1 1.375 5.110 -0.487 1.00 0.00 C +HETATM 35 O4 UNL 1 0.239 5.733 -0.965 1.00 0.00 O +HETATM 36 C25 UNL 1 -0.974 5.179 -0.649 1.00 0.00 C +HETATM 37 C26 UNL 1 -1.653 5.630 0.480 1.00 0.00 C +HETATM 38 C27 UNL 1 -2.889 5.070 0.806 1.00 0.00 C +HETATM 39 C28 UNL 1 -3.452 4.061 0.011 1.00 0.00 C +HETATM 40 N8 UNL 1 -4.663 3.491 0.463 1.00 0.00 N +HETATM 41 C29 UNL 1 -5.370 2.438 -0.097 1.00 0.00 C +HETATM 42 C30 UNL 1 -6.445 1.882 0.863 1.00 0.00 C +HETATM 43 O5 UNL 1 -5.166 1.942 -1.201 1.00 0.00 O +HETATM 44 C31 UNL 1 -2.784 3.655 -1.148 1.00 0.00 C +HETATM 45 C32 UNL 1 -1.549 4.223 -1.485 1.00 0.00 C +HETATM 46 C33 UNL 1 2.540 5.878 -0.541 1.00 0.00 C +HETATM 47 C34 UNL 1 3.762 5.341 -0.118 1.00 0.00 C +HETATM 48 O6 UNL 1 4.733 1.299 1.188 1.00 0.00 O +HETATM 49 C35 UNL 1 8.913 2.970 0.243 1.00 0.00 C +HETATM 50 C36 UNL 1 8.446 4.395 -0.046 1.00 0.00 C +HETATM 51 O7 UNL 1 7.470 4.958 0.425 1.00 0.00 O +HETATM 52 O8 UNL 1 9.271 5.052 -0.884 1.00 0.00 O +HETATM 53 C37 UNL 1 8.309 -2.102 -1.487 1.00 0.00 C +HETATM 54 C38 UNL 1 9.392 -3.170 -1.613 1.00 0.00 C +HETATM 55 O9 UNL 1 9.839 -3.594 -2.672 1.00 0.00 O +HETATM 56 O10 UNL 1 9.908 -3.641 -0.460 1.00 0.00 O +HETATM 57 O11 UNL 1 5.293 -2.645 -1.132 1.00 0.00 O +HETATM 58 C39 UNL 1 2.791 -4.032 -0.490 1.00 0.00 C +HETATM 59 C40 UNL 1 1.510 -4.586 -0.621 1.00 0.00 C +HETATM 60 C41 UNL 1 -1.694 -4.179 0.557 1.00 0.00 C +HETATM 61 C42 UNL 1 -2.872 -3.521 0.181 1.00 0.00 C +HETATM 62 O12 UNL 1 -5.227 -1.772 0.305 1.00 0.00 O +HETATM 63 C43 UNL 1 -8.340 -3.041 -0.324 1.00 0.00 C +HETATM 64 C44 UNL 1 -9.836 -3.173 -0.065 1.00 0.00 C +HETATM 65 O13 UNL 1 -10.353 -3.669 0.926 1.00 0.00 O +HETATM 66 O14 UNL 1 -10.612 -2.764 -1.092 1.00 0.00 O +HETATM 67 H1 UNL 1 -10.165 4.718 2.453 1.00 0.00 H +HETATM 68 H2 UNL 1 -9.827 1.803 0.834 1.00 0.00 H +HETATM 69 H3 UNL 1 -8.700 1.323 2.123 1.00 0.00 H +HETATM 70 H4 UNL 1 -8.987 0.952 -1.168 1.00 0.00 H +HETATM 71 H5 UNL 1 -7.291 0.827 -1.442 1.00 0.00 H +HETATM 72 H6 UNL 1 -7.344 -0.747 0.786 1.00 0.00 H +HETATM 73 H7 UNL 1 -9.059 -0.696 0.515 1.00 0.00 H +HETATM 74 H8 UNL 1 -6.801 -2.508 -2.501 1.00 0.00 H +HETATM 75 H9 UNL 1 -6.375 -0.878 -2.093 1.00 0.00 H +HETATM 76 H10 UNL 1 -5.271 -3.831 -2.127 1.00 0.00 H +HETATM 77 H11 UNL 1 -3.856 -5.615 -2.315 1.00 0.00 H +HETATM 78 H12 UNL 1 -1.798 -6.777 -1.631 1.00 0.00 H +HETATM 79 H13 UNL 1 1.384 -6.362 2.273 1.00 0.00 H +HETATM 80 H14 UNL 1 3.625 -5.389 2.519 1.00 0.00 H +HETATM 81 H15 UNL 1 5.325 -4.122 1.694 1.00 0.00 H +HETATM 82 H16 UNL 1 7.016 -2.687 1.590 1.00 0.00 H +HETATM 83 H17 UNL 1 7.595 -3.859 0.423 1.00 0.00 H +HETATM 84 H18 UNL 1 6.581 -0.289 -0.815 1.00 0.00 H +HETATM 85 H19 UNL 1 6.623 -0.487 0.938 1.00 0.00 H +HETATM 86 H20 UNL 1 8.960 0.586 -0.696 1.00 0.00 H +HETATM 87 H21 UNL 1 8.942 0.408 1.053 1.00 0.00 H +HETATM 88 H22 UNL 1 7.086 1.356 2.235 1.00 0.00 H +HETATM 89 H23 UNL 1 7.234 3.082 2.091 1.00 0.00 H +HETATM 90 H24 UNL 1 5.881 4.222 0.646 1.00 0.00 H +HETATM 91 H25 UNL 1 2.681 2.241 0.782 1.00 0.00 H +HETATM 92 H26 UNL 1 0.568 3.170 0.069 1.00 0.00 H +HETATM 93 H27 UNL 1 -1.224 6.411 1.098 1.00 0.00 H +HETATM 94 H28 UNL 1 -3.396 5.418 1.705 1.00 0.00 H +HETATM 95 H29 UNL 1 -5.050 3.896 1.309 1.00 0.00 H +HETATM 96 H30 UNL 1 -6.410 2.460 1.791 1.00 0.00 H +HETATM 97 H31 UNL 1 -6.128 0.876 1.154 1.00 0.00 H +HETATM 98 H32 UNL 1 -3.189 2.894 -1.807 1.00 0.00 H +HETATM 99 H33 UNL 1 -1.039 3.922 -2.397 1.00 0.00 H +HETATM 100 H34 UNL 1 2.499 6.900 -0.916 1.00 0.00 H +HETATM 101 H35 UNL 1 4.652 5.963 -0.175 1.00 0.00 H +HETATM 102 H36 UNL 1 9.496 2.964 1.170 1.00 0.00 H +HETATM 103 H37 UNL 1 9.582 2.691 -0.581 1.00 0.00 H +HETATM 104 H38 UNL 1 8.866 5.938 -0.995 1.00 0.00 H +HETATM 105 H39 UNL 1 8.752 -1.205 -1.934 1.00 0.00 H +HETATM 106 H40 UNL 1 7.462 -2.404 -2.109 1.00 0.00 H +HETATM 107 H41 UNL 1 10.570 -4.293 -0.763 1.00 0.00 H +HETATM 108 H42 UNL 1 3.149 -3.392 -1.289 1.00 0.00 H +HETATM 109 H43 UNL 1 0.931 -4.379 -1.519 1.00 0.00 H +HETATM 110 H44 UNL 1 -1.098 -3.780 1.376 1.00 0.00 H +HETATM 111 H45 UNL 1 -3.138 -2.612 0.710 1.00 0.00 H +HETATM 112 H46 UNL 1 -8.075 -3.881 -0.980 1.00 0.00 H +HETATM 113 H47 UNL 1 -7.806 -3.168 0.626 1.00 0.00 H +HETATM 114 H48 UNL 1 -11.526 -2.923 -0.780 1.00 0.00 H +CONECT 1 2 2 3 4 +CONECT 3 67 +CONECT 4 5 68 69 +CONECT 5 6 42 +CONECT 6 7 70 71 +CONECT 7 8 72 73 +CONECT 8 9 63 +CONECT 9 10 74 75 +CONECT 10 11 62 62 +CONECT 11 12 76 +CONECT 12 13 61 61 +CONECT 13 14 14 77 +CONECT 14 15 78 +CONECT 15 16 60 60 +CONECT 16 17 +CONECT 17 18 59 59 +CONECT 18 19 19 79 +CONECT 19 20 80 +CONECT 20 21 58 58 +CONECT 21 22 81 +CONECT 22 23 57 57 +CONECT 23 24 82 83 +CONECT 24 25 53 +CONECT 25 26 84 85 +CONECT 26 27 86 87 +CONECT 27 28 49 +CONECT 28 29 88 89 +CONECT 29 30 48 48 +CONECT 30 31 90 +CONECT 31 32 47 47 +CONECT 32 33 33 91 +CONECT 33 34 92 +CONECT 34 35 46 46 +CONECT 35 36 +CONECT 36 37 45 45 +CONECT 37 38 38 93 +CONECT 38 39 94 +CONECT 39 40 44 44 +CONECT 40 41 95 +CONECT 41 42 43 43 +CONECT 42 96 97 +CONECT 44 45 98 +CONECT 45 99 +CONECT 46 47 100 +CONECT 47 101 +CONECT 49 50 102 103 +CONECT 50 51 51 52 +CONECT 52 104 +CONECT 53 54 105 106 +CONECT 54 55 55 56 +CONECT 56 107 +CONECT 58 59 108 +CONECT 59 109 +CONECT 60 61 110 +CONECT 61 111 +CONECT 63 64 112 113 +CONECT 64 65 65 66 +CONECT 66 114 +END diff --git a/structures_3d/PCQXZFIATDPNBV-UHFFFAOYSA-N.sdf b/structures_3d/PCQXZFIATDPNBV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0ad6728222e1ef4f0f5698623312656522e50259 --- /dev/null +++ b/structures_3d/PCQXZFIATDPNBV-UHFFFAOYSA-N.sdf @@ -0,0 +1,237 @@ + + RDKit 3D + +114118 0 0 0 0 0 0 0 0999 V2000 + -8.9558 3.4435 1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0460 4.2254 2.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2316 3.7862 2.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8557 2.0239 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8012 1.9256 0.2668 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0348 0.7829 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0915 -0.6329 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9934 -1.7486 -0.9634 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6793 -1.8307 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5071 -2.3120 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8509 -3.4068 -1.3111 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6668 -4.0213 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2643 -5.1938 -1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0923 -5.8570 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3016 -5.3412 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2018 -6.0744 0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0013 -5.4167 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7715 -5.7009 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0465 -5.1474 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5726 -4.3159 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8869 -3.8445 0.8252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6588 -3.0765 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0880 -2.8924 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9016 -1.8110 -0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2446 -0.4917 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3053 0.6317 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7781 2.0129 0.2952 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9604 2.1833 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4709 2.2840 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1093 3.5635 0.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8404 4.0256 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6727 3.2669 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4451 3.8053 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3747 5.1103 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2392 5.7334 -0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9744 5.1788 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6526 5.6297 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8889 5.0695 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4519 4.0608 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6629 3.4914 0.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3704 2.4382 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4450 1.8819 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1662 1.9423 -1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7841 3.6550 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5492 4.2234 -1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5403 5.8780 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7620 5.3408 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7334 1.2991 1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9130 2.9699 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4460 4.3946 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4698 4.9583 0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2712 5.0518 -0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3089 -2.1020 -1.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3917 -3.1696 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8393 -3.5943 -2.6718 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9084 -3.6414 -0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2929 -2.6450 -1.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7907 -4.0323 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5097 -4.5861 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6936 -4.1789 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8724 -3.5210 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2269 -1.7716 0.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3400 -3.0409 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8361 -3.1732 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3530 -3.6693 0.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6115 -2.7643 -1.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1651 4.7183 2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8272 1.8032 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7002 1.3232 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9874 0.9523 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2910 0.8273 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3443 -0.7473 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0589 -0.6964 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8012 -2.5077 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3745 -0.8782 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2708 -3.8308 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8561 -5.6147 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7978 -6.7766 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3840 -6.3616 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6252 -5.3892 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3253 -4.1217 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0165 -2.6875 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5955 -3.8593 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5806 -0.2889 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6231 -0.4873 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9602 0.5863 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9421 0.4076 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0855 1.3562 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2341 3.0815 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8810 4.2221 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6813 2.2415 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5676 3.1698 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2239 6.4111 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3961 5.4177 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0500 3.8956 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4103 2.4600 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1280 0.8755 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1891 2.8939 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0390 3.9219 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4993 6.9003 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6520 5.9630 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4959 2.9643 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5823 2.6910 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8661 5.9382 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7522 -1.2046 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4616 -2.4041 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5704 -4.2931 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1486 -3.3921 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9312 -4.3791 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0981 -3.7804 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1379 -2.6119 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0754 -3.8807 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8056 -3.1678 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5257 -2.9233 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 41 43 2 0 + 39 44 2 0 + 44 45 1 0 + 34 46 2 0 + 46 47 1 0 + 29 48 2 0 + 27 49 1 0 + 49 50 1 0 + 50 51 2 0 + 50 52 1 0 + 24 53 1 0 + 53 54 1 0 + 54 55 2 0 + 54 56 1 0 + 22 57 2 0 + 20 58 2 0 + 58 59 1 0 + 15 60 2 0 + 60 61 1 0 + 10 62 2 0 + 8 63 1 0 + 63 64 1 0 + 64 65 2 0 + 64 66 1 0 + 42 5 1 0 + 12 61 2 0 + 59 17 2 0 + 47 31 2 0 + 36 45 2 0 + 3 67 1 0 + 4 68 1 0 + 4 69 1 0 + 6 70 1 0 + 6 71 1 0 + 7 72 1 0 + 7 73 1 0 + 9 74 1 0 + 9 75 1 0 + 11 76 1 0 + 13 77 1 0 + 14 78 1 0 + 18 79 1 0 + 19 80 1 0 + 21 81 1 0 + 23 82 1 0 + 23 83 1 0 + 25 84 1 0 + 25 85 1 0 + 26 86 1 0 + 26 87 1 0 + 28 88 1 0 + 28 89 1 0 + 30 90 1 0 + 32 91 1 0 + 33 92 1 0 + 37 93 1 0 + 38 94 1 0 + 40 95 1 0 + 42 96 1 0 + 42 97 1 0 + 44 98 1 0 + 45 99 1 0 + 46100 1 0 + 47101 1 0 + 49102 1 0 + 49103 1 0 + 52104 1 0 + 53105 1 0 + 53106 1 0 + 56107 1 0 + 58108 1 0 + 59109 1 0 + 60110 1 0 + 61111 1 0 + 63112 1 0 + 63113 1 0 + 66114 1 0 +M END diff --git a/structures_3d/PCQXZFIATDPNBV-UHFFFAOYSA-N.xyz b/structures_3d/PCQXZFIATDPNBV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..29f37e81f4cbb22cc99e297476f7b4363edf511b --- /dev/null +++ b/structures_3d/PCQXZFIATDPNBV-UHFFFAOYSA-N.xyz @@ -0,0 +1,116 @@ +114 + +C -8.955759 3.443495 1.857699 +O -8.046019 4.225445 2.087259 +O -10.231569 3.786232 2.150250 +C -8.855744 2.023946 1.294538 +N -7.801196 1.925590 0.266763 +C -8.034838 0.782923 -0.647363 +C -8.091517 -0.632915 -0.001547 +N -7.993423 -1.748563 -0.963435 +C -6.679327 -1.830739 -1.647122 +C -5.507113 -2.311958 -0.761168 +N -4.850910 -3.406793 -1.311130 +C -3.666831 -4.021278 -0.852914 +C -3.264253 -5.193802 -1.507565 +C -2.092343 -5.857024 -1.130402 +C -1.301554 -5.341175 -0.106768 +O -0.201771 -6.074381 0.268674 +C 1.001278 -5.416666 0.377179 +C 1.771532 -5.700936 1.502082 +C 3.046504 -5.147389 1.630584 +C 3.572639 -4.315904 0.631754 +N 4.886863 -3.844526 0.825170 +C 5.658765 -3.076543 -0.042389 +C 7.088044 -2.892382 0.512910 +N 7.901578 -1.811041 -0.090323 +C 7.244615 -0.491742 0.034205 +C 8.305346 0.631749 0.184856 +N 7.778071 2.012853 0.295230 +C 6.960409 2.183302 1.522131 +C 5.470914 2.284028 1.145750 +N 5.109258 3.563452 0.755043 +C 3.840443 4.025594 0.356775 +C 2.672673 3.266890 0.422406 +C 1.445136 3.805343 0.005654 +C 1.374714 5.110336 -0.486890 +O 0.239179 5.733383 -0.965280 +C -0.974436 5.178794 -0.648827 +C -1.652595 5.629706 0.480387 +C -2.888891 5.069539 0.805887 +C -3.451892 4.060820 0.010935 +N -4.662876 3.491406 0.463078 +C -5.370380 2.438213 -0.097284 +C -6.445003 1.881944 0.862588 +O -5.166197 1.942296 -1.201423 +C -2.784118 3.655032 -1.147687 +C -1.549150 4.223425 -1.485305 +C 2.540274 5.877971 -0.540702 +C 3.762042 5.340817 -0.117577 +O 4.733393 1.299086 1.187679 +C 8.912958 2.969893 0.243035 +C 8.446017 4.394596 -0.046428 +O 7.469759 4.958328 0.424847 +O 9.271156 5.051782 -0.883639 +C 8.308887 -2.102022 -1.487306 +C 9.391724 -3.169568 -1.612582 +O 9.839286 -3.594266 -2.671771 +O 9.908413 -3.641400 -0.460455 +O 5.292856 -2.645004 -1.131959 +C 2.790653 -4.032281 -0.489891 +C 1.509663 -4.586078 -0.620879 +C -1.693591 -4.178948 0.557365 +C -2.872352 -3.521008 0.181170 +O -5.226881 -1.771575 0.304505 +C -8.339994 -3.040938 -0.324231 +C -9.836065 -3.173167 -0.065473 +O -10.352984 -3.669274 0.926036 +O -10.611529 -2.764285 -1.092325 +H -10.165140 4.718341 2.453435 +H -9.827192 1.803178 0.833704 +H -8.700226 1.323218 2.122745 +H -8.987405 0.952257 -1.168466 +H -7.291027 0.827261 -1.441966 +H -7.344259 -0.747277 0.785609 +H -9.058885 -0.696443 0.514994 +H -6.801231 -2.507728 -2.501310 +H -6.374529 -0.878176 -2.092520 +H -5.270802 -3.830822 -2.126971 +H -3.856085 -5.614734 -2.314840 +H -1.797823 -6.776572 -1.630696 +H 1.384027 -6.361641 2.272582 +H 3.625190 -5.389214 2.519480 +H 5.325267 -4.121724 1.694492 +H 7.016478 -2.687474 1.590079 +H 7.595496 -3.859295 0.423327 +H 6.580603 -0.288942 -0.815347 +H 6.623132 -0.487296 0.937701 +H 8.960168 0.586304 -0.695870 +H 8.942114 0.407617 1.053473 +H 7.085547 1.356232 2.235002 +H 7.234146 3.081541 2.090988 +H 5.881047 4.222127 0.645538 +H 2.681349 2.241480 0.781924 +H 0.567560 3.169789 0.068769 +H -1.223861 6.411063 1.098287 +H -3.396129 5.417671 1.705058 +H -5.049988 3.895611 1.309453 +H -6.410300 2.460046 1.791398 +H -6.127986 0.875518 1.153827 +H -3.189066 2.893889 -1.807034 +H -1.039020 3.921928 -2.396546 +H 2.499335 6.900279 -0.916258 +H 4.652049 5.963040 -0.175069 +H 9.495880 2.964318 1.169756 +H 9.582325 2.690993 -0.581046 +H 8.866123 5.938191 -0.994864 +H 8.752186 -1.204605 -1.933526 +H 7.461578 -2.404127 -2.109417 +H 10.570355 -4.293138 -0.763389 +H 3.148640 -3.392133 -1.288920 +H 0.931165 -4.379055 -1.518925 +H -1.098078 -3.780369 1.375815 +H -3.137946 -2.611900 0.710367 +H -8.075443 -3.880732 -0.980001 +H -7.805558 -3.167834 0.625872 +H -11.525722 -2.923300 -0.779516 diff --git a/structures_3d/PDIGBZFEANIGFZ-UHFFFAOYSA-O.pdb b/structures_3d/PDIGBZFEANIGFZ-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a86e2761e1d100c825f1f5c4380f4e4653f36fbe --- /dev/null +++ b/structures_3d/PDIGBZFEANIGFZ-UHFFFAOYSA-O.pdb @@ -0,0 +1,31 @@ +HETATM 1 N1 UNL 1 1.600 0.940 0.853 1.00 0.00 N +HETATM 2 C1 UNL 1 1.316 0.053 -0.165 1.00 0.00 C +HETATM 3 C2 UNL 1 2.530 -0.494 -0.555 1.00 0.00 C +HETATM 4 C3 UNL 1 3.543 0.029 0.280 1.00 0.00 C +HETATM 5 C4 UNL 1 2.939 0.911 1.143 1.00 0.00 C +HETATM 6 C5 UNL 1 0.025 -0.207 -0.746 1.00 0.00 C +HETATM 7 O1 UNL 1 -0.181 -0.561 -1.897 1.00 0.00 O +HETATM 8 N2 UNL 1 -1.061 -0.067 0.152 1.00 0.00 N +HETATM 9 C6 UNL 1 -2.348 -0.245 -0.167 1.00 0.00 C +HETATM 10 N3 UNL 1 -2.739 -0.542 -1.405 1.00 0.00 N1+ +HETATM 11 N4 UNL 1 -3.287 -0.119 0.781 1.00 0.00 N +HETATM 12 H1 UNL 1 0.950 1.574 1.298 1.00 0.00 H +HETATM 13 H2 UNL 1 2.671 -1.211 -1.357 1.00 0.00 H +HETATM 14 H3 UNL 1 4.602 -0.201 0.245 1.00 0.00 H +HETATM 15 H4 UNL 1 3.356 1.538 1.922 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.844 0.103 1.119 1.00 0.00 H +HETATM 17 H6 UNL 1 -3.704 -0.681 -1.671 1.00 0.00 H +HETATM 18 H7 UNL 1 -2.029 -0.667 -2.132 1.00 0.00 H +HETATM 19 H8 UNL 1 -3.070 0.098 1.745 1.00 0.00 H +HETATM 20 H9 UNL 1 -4.267 -0.251 0.558 1.00 0.00 H +CONECT 1 2 5 12 +CONECT 2 3 3 6 +CONECT 3 4 13 +CONECT 4 5 5 14 +CONECT 5 15 +CONECT 6 7 7 8 +CONECT 8 9 16 +CONECT 9 10 10 11 +CONECT 10 17 18 +CONECT 11 19 20 +END diff --git a/structures_3d/PDIGBZFEANIGFZ-UHFFFAOYSA-O.sdf b/structures_3d/PDIGBZFEANIGFZ-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5c443503bf0f99d6fa6c54cdc62720a7334857a8 --- /dev/null +++ b/structures_3d/PDIGBZFEANIGFZ-UHFFFAOYSA-O.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 1.6004 0.9403 0.8534 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3156 0.0528 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5301 -0.4942 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5431 0.0289 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9388 0.9110 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0247 -0.2072 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1814 -0.5612 -1.8972 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0613 -0.0675 0.1521 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3484 -0.2450 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7392 -0.5425 -1.4051 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2871 -0.1187 0.7812 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9497 1.5743 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6709 -1.2106 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6020 -0.2007 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3564 1.5375 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8440 0.1030 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7039 -0.6806 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0290 -0.6667 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0703 0.0977 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2670 -0.2507 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 2 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 5 1 1 0 + 1 12 1 0 + 3 13 1 0 + 4 14 1 0 + 5 15 1 0 + 8 16 1 0 + 10 17 1 0 + 10 18 1 0 + 11 19 1 0 + 11 20 1 0 +M CHG 1 10 1 +M END diff --git a/structures_3d/PDIGBZFEANIGFZ-UHFFFAOYSA-O.xyz b/structures_3d/PDIGBZFEANIGFZ-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e2bc2ac4284a7eb23fb676efbe5fa44ac1381136 --- /dev/null +++ b/structures_3d/PDIGBZFEANIGFZ-UHFFFAOYSA-O.xyz @@ -0,0 +1,22 @@ +20 + +N 1.600428 0.940272 0.853428 +C 1.315570 0.052821 -0.165365 +C 2.530096 -0.494182 -0.554950 +C 3.543141 0.028906 0.280126 +C 2.938773 0.910983 1.142523 +C 0.024682 -0.207173 -0.745857 +O -0.181416 -0.561231 -1.897208 +N -1.061310 -0.067479 0.152117 +C -2.348418 -0.245007 -0.166512 +N -2.739230 -0.542493 -1.405138 +N -3.287096 -0.118687 0.781231 +H 0.949681 1.574339 1.298115 +H 2.670926 -1.210590 -1.357476 +H 4.602035 -0.200747 0.245181 +H 3.356363 1.537505 1.921711 +H -0.843980 0.102986 1.118561 +H -3.703895 -0.680579 -1.671368 +H -2.029048 -0.666660 -2.132300 +H -3.070274 0.097671 1.745223 +H -4.267029 -0.250654 0.557957 diff --git a/structures_3d/PDYBUYVOPAJLKP-UHFFFAOYSA-M.pdb b/structures_3d/PDYBUYVOPAJLKP-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..666cf7fae9e37aadca45b00f7417bce5ed8784d4 --- /dev/null +++ b/structures_3d/PDYBUYVOPAJLKP-UHFFFAOYSA-M.pdb @@ -0,0 +1,77 @@ +HETATM 1 C1 UNL 1 -1.755 -3.402 -0.134 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.262 -1.969 -0.051 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.217 -0.912 0.078 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.614 -1.099 0.266 1.00 0.00 C +HETATM 5 C5 UNL 1 -4.511 -0.026 0.364 1.00 0.00 C +HETATM 6 C6 UNL 1 -4.026 1.285 0.283 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.657 1.491 0.113 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.762 0.408 0.018 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.402 0.644 -0.139 1.00 0.00 C +HETATM 10 C10 UNL 1 0.556 -0.394 -0.187 1.00 0.00 C +HETATM 11 N1 UNL 1 0.096 -1.702 -0.095 1.00 0.00 N1+ +HETATM 12 C11 UNL 1 1.010 -2.708 -0.033 1.00 0.00 C +HETATM 13 C12 UNL 1 2.372 -2.503 -0.132 1.00 0.00 C +HETATM 14 C13 UNL 1 2.872 -1.224 -0.287 1.00 0.00 C +HETATM 15 C14 UNL 1 4.262 -1.035 -0.401 1.00 0.00 C +HETATM 16 C15 UNL 1 4.806 0.239 -0.548 1.00 0.00 C +HETATM 17 C16 UNL 1 3.947 1.345 -0.580 1.00 0.00 C +HETATM 18 C17 UNL 1 2.563 1.148 -0.464 1.00 0.00 C +HETATM 19 C18 UNL 1 1.977 -0.141 -0.314 1.00 0.00 C +HETATM 20 O1 UNL 1 4.550 2.567 -0.729 1.00 0.00 O +HETATM 21 C19 UNL 1 3.740 3.732 -0.756 1.00 0.00 C +HETATM 22 O2 UNL 1 6.143 0.509 -0.665 1.00 0.00 O +HETATM 23 C20 UNL 1 7.057 -0.578 -0.642 1.00 0.00 C +HETATM 24 O3 UNL 1 -4.959 2.282 0.386 1.00 0.00 O +HETATM 25 C21 UNL 1 -4.521 3.630 0.303 1.00 0.00 C +HETATM 26 O4 UNL 1 -5.863 -0.156 0.547 1.00 0.00 O +HETATM 27 C22 UNL 1 -6.431 -1.458 0.549 1.00 0.00 C +HETATM 28 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 29 H1 UNL 1 -2.756 -3.473 -0.566 1.00 0.00 H +HETATM 30 H2 UNL 1 -1.762 -3.854 0.862 1.00 0.00 H +HETATM 31 H3 UNL 1 -1.138 -4.001 -0.811 1.00 0.00 H +HETATM 32 H4 UNL 1 -4.012 -2.104 0.360 1.00 0.00 H +HETATM 33 H5 UNL 1 -2.267 2.503 0.056 1.00 0.00 H +HETATM 34 H6 UNL 1 -0.078 1.681 -0.194 1.00 0.00 H +HETATM 35 H7 UNL 1 0.664 -3.726 0.124 1.00 0.00 H +HETATM 36 H8 UNL 1 3.039 -3.363 -0.081 1.00 0.00 H +HETATM 37 H9 UNL 1 4.916 -1.903 -0.372 1.00 0.00 H +HETATM 38 H10 UNL 1 1.926 2.024 -0.500 1.00 0.00 H +HETATM 39 H11 UNL 1 3.193 3.854 0.184 1.00 0.00 H +HETATM 40 H12 UNL 1 3.058 3.717 -1.613 1.00 0.00 H +HETATM 41 H13 UNL 1 4.401 4.597 -0.872 1.00 0.00 H +HETATM 42 H14 UNL 1 6.881 -1.259 -1.481 1.00 0.00 H +HETATM 43 H15 UNL 1 7.012 -1.109 0.315 1.00 0.00 H +HETATM 44 H16 UNL 1 8.067 -0.170 -0.749 1.00 0.00 H +HETATM 45 H17 UNL 1 -4.060 3.836 -0.669 1.00 0.00 H +HETATM 46 H18 UNL 1 -3.838 3.873 1.124 1.00 0.00 H +HETATM 47 H19 UNL 1 -5.399 4.275 0.398 1.00 0.00 H +HETATM 48 H20 UNL 1 -6.069 -2.041 1.401 1.00 0.00 H +HETATM 49 H21 UNL 1 -6.236 -1.975 -0.396 1.00 0.00 H +HETATM 50 H22 UNL 1 -7.514 -1.351 0.654 1.00 0.00 H +CONECT 1 2 29 30 31 +CONECT 2 3 11 11 +CONECT 3 4 4 8 +CONECT 4 5 32 +CONECT 5 6 6 26 +CONECT 6 7 24 +CONECT 7 8 8 33 +CONECT 8 9 +CONECT 9 10 10 34 +CONECT 10 11 19 +CONECT 11 12 +CONECT 12 13 13 35 +CONECT 13 14 36 +CONECT 14 15 15 19 +CONECT 15 16 37 +CONECT 16 17 17 22 +CONECT 17 18 20 +CONECT 18 19 19 38 +CONECT 20 21 +CONECT 21 39 40 41 +CONECT 22 23 +CONECT 23 42 43 44 +CONECT 24 25 +CONECT 25 45 46 47 +CONECT 26 27 +CONECT 27 48 49 50 +END diff --git a/structures_3d/PDYBUYVOPAJLKP-UHFFFAOYSA-M.sdf b/structures_3d/PDYBUYVOPAJLKP-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..23dbc2597ffebaf3933ee0138e5037b9b4cbb362 --- /dev/null +++ b/structures_3d/PDYBUYVOPAJLKP-UHFFFAOYSA-M.sdf @@ -0,0 +1,108 @@ + + RDKit 3D + + 50 52 0 0 0 0 0 0 0 0999 V2000 + -1.7548 -3.4024 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2624 -1.9690 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2166 -0.9121 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6138 -1.0992 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5109 -0.0265 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0262 1.2847 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6575 1.4905 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7619 0.4076 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4016 0.6436 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5565 -0.3943 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0957 -1.7020 -0.0947 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0098 -2.7084 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3722 -2.5031 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8723 -1.2242 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2618 -1.0352 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8059 0.2394 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9469 1.3449 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5628 1.1480 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9770 -0.1410 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5501 2.5665 -0.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7403 3.7325 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1433 0.5092 -0.6655 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0572 -0.5782 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9595 2.2816 0.3857 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5206 3.6302 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8627 -0.1560 0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4306 -1.4575 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7564 -3.4731 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7616 -3.8545 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1380 -4.0010 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0120 -2.1038 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2670 2.5034 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0781 1.6811 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6642 -3.7262 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0393 -3.3633 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9162 -1.9029 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9258 2.0242 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1926 3.8542 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0581 3.7171 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4007 4.5972 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8812 -1.2591 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0123 -1.1091 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0667 -0.1702 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0597 3.8357 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8380 3.8728 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3993 4.2752 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0687 -2.0413 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2364 -1.9754 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5144 -1.3506 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 17 20 1 0 + 20 21 1 0 + 16 22 1 0 + 22 23 1 0 + 6 24 1 0 + 24 25 1 0 + 5 26 1 0 + 26 27 1 0 + 11 2 2 0 + 8 3 1 0 + 19 10 1 0 + 19 14 1 0 + 1 29 1 0 + 1 30 1 0 + 1 31 1 0 + 4 32 1 0 + 7 33 1 0 + 9 34 1 0 + 12 35 1 0 + 13 36 1 0 + 15 37 1 0 + 18 38 1 0 + 21 39 1 0 + 21 40 1 0 + 21 41 1 0 + 23 42 1 0 + 23 43 1 0 + 23 44 1 0 + 25 45 1 0 + 25 46 1 0 + 25 47 1 0 + 27 48 1 0 + 27 49 1 0 + 27 50 1 0 +M CHG 2 11 1 28 -1 +M END diff --git a/structures_3d/PDYBUYVOPAJLKP-UHFFFAOYSA-M.xyz b/structures_3d/PDYBUYVOPAJLKP-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..355bb8cbb7ba60e80cce7b0e06c70056b87550e8 --- /dev/null +++ b/structures_3d/PDYBUYVOPAJLKP-UHFFFAOYSA-M.xyz @@ -0,0 +1,52 @@ +50 + +C -1.754781 -3.402393 -0.134183 +C -1.262365 -1.968951 -0.050747 +C -2.216603 -0.912148 0.078194 +C -3.613807 -1.099158 0.265833 +C -4.510890 -0.026483 0.363502 +C -4.026175 1.284732 0.283290 +C -2.657476 1.490533 0.112935 +C -1.761941 0.407600 0.018310 +C -0.401607 0.643631 -0.138948 +C 0.556495 -0.394297 -0.187139 +N 0.095710 -1.702024 -0.094651 +C 1.009835 -2.708435 -0.033197 +C 2.372213 -2.503088 -0.131561 +C 2.872260 -1.224219 -0.286781 +C 4.261849 -1.035215 -0.400579 +C 4.805865 0.239444 -0.547672 +C 3.946921 1.344870 -0.579999 +C 2.562753 1.147967 -0.464439 +C 1.976984 -0.141037 -0.313785 +O 4.550054 2.566513 -0.728585 +C 3.740311 3.732454 -0.756421 +O 6.143285 0.509236 -0.665468 +C 7.057174 -0.578224 -0.641512 +O -4.959453 2.281599 0.385668 +C -4.520594 3.630184 0.303071 +O -5.862688 -0.155984 0.546524 +C -6.430563 -1.457514 0.548755 +Cl 0.000000 0.000000 0.000000 +H -2.756424 -3.473063 -0.566411 +H -1.761595 -3.854480 0.861714 +H -1.138039 -4.000978 -0.811080 +H -4.012041 -2.103829 0.359734 +H -2.267046 2.503434 0.055977 +H -0.078061 1.681124 -0.193949 +H 0.664153 -3.726233 0.124230 +H 3.039269 -3.363328 -0.081115 +H 4.916174 -1.902906 -0.371717 +H 1.925841 2.024247 -0.500288 +H 3.192597 3.854206 0.183721 +H 3.058053 3.717104 -1.612515 +H 4.400719 4.597187 -0.871932 +H 6.881169 -1.259121 -1.480640 +H 7.012323 -1.109141 0.314958 +H 8.066714 -0.170206 -0.749320 +H -4.059716 3.835715 -0.668577 +H -3.837973 3.872840 1.123952 +H -5.399293 4.275210 0.398446 +H -6.068745 -2.041345 1.401211 +H -6.236431 -1.975398 -0.396218 +H -7.514416 -1.350632 0.654048 diff --git a/structures_3d/PELQQERYNSAGTM-UHFFFAOYSA-N.pdb b/structures_3d/PELQQERYNSAGTM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..37fee2b7f05c5fa8d3fd563ce11a22b6b95cba2b --- /dev/null +++ b/structures_3d/PELQQERYNSAGTM-UHFFFAOYSA-N.pdb @@ -0,0 +1,45 @@ +HETATM 1 C1 UNL 1 -1.444 -1.791 -1.287 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.615 -0.959 -0.310 1.00 0.00 C +HETATM 3 C3 UNL 1 0.766 -0.586 -0.927 1.00 0.00 C +HETATM 4 N1 UNL 1 1.717 0.069 0.118 1.00 0.00 N1+ +HETATM 5 C4 UNL 1 2.578 -1.012 0.796 1.00 0.00 C +HETATM 6 C5 UNL 1 2.682 1.019 -0.614 1.00 0.00 C +HETATM 7 C6 UNL 1 0.932 0.845 1.214 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.390 1.435 0.671 1.00 0.00 C +HETATM 9 N2 UNL 1 -1.388 0.328 0.185 1.00 0.00 N1+ +HETATM 10 C8 UNL 1 -2.278 0.960 -0.905 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.316 -0.061 1.356 1.00 0.00 C +HETATM 12 H1 UNL 1 -2.425 -2.045 -0.875 1.00 0.00 H +HETATM 13 H2 UNL 1 -0.931 -2.734 -1.502 1.00 0.00 H +HETATM 14 H3 UNL 1 -1.587 -1.279 -2.244 1.00 0.00 H +HETATM 15 H4 UNL 1 -0.440 -1.560 0.591 1.00 0.00 H +HETATM 16 H5 UNL 1 1.283 -1.464 -1.330 1.00 0.00 H +HETATM 17 H6 UNL 1 0.629 0.138 -1.739 1.00 0.00 H +HETATM 18 H7 UNL 1 3.214 -0.525 1.541 1.00 0.00 H +HETATM 19 H8 UNL 1 1.908 -1.733 1.272 1.00 0.00 H +HETATM 20 H9 UNL 1 3.185 -1.501 0.029 1.00 0.00 H +HETATM 21 H10 UNL 1 3.199 0.448 -1.390 1.00 0.00 H +HETATM 22 H11 UNL 1 2.095 1.828 -1.056 1.00 0.00 H +HETATM 23 H12 UNL 1 3.395 1.416 0.115 1.00 0.00 H +HETATM 24 H13 UNL 1 0.721 0.139 2.025 1.00 0.00 H +HETATM 25 H14 UNL 1 1.591 1.630 1.598 1.00 0.00 H +HETATM 26 H15 UNL 1 -0.903 2.029 1.434 1.00 0.00 H +HETATM 27 H16 UNL 1 -0.181 2.080 -0.190 1.00 0.00 H +HETATM 28 H17 UNL 1 -1.655 1.153 -1.782 1.00 0.00 H +HETATM 29 H18 UNL 1 -2.684 1.896 -0.509 1.00 0.00 H +HETATM 30 H19 UNL 1 -3.093 0.272 -1.141 1.00 0.00 H +HETATM 31 H20 UNL 1 -2.865 0.831 1.671 1.00 0.00 H +HETATM 32 H21 UNL 1 -1.693 -0.437 2.172 1.00 0.00 H +HETATM 33 H22 UNL 1 -3.007 -0.833 1.009 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 9 15 +CONECT 3 4 16 17 +CONECT 4 5 6 7 +CONECT 5 18 19 20 +CONECT 6 21 22 23 +CONECT 7 8 24 25 +CONECT 8 9 26 27 +CONECT 9 10 11 +CONECT 10 28 29 30 +CONECT 11 31 32 33 +END diff --git a/structures_3d/PELQQERYNSAGTM-UHFFFAOYSA-N.sdf b/structures_3d/PELQQERYNSAGTM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..727d137a4a3b7e0d1e7102412bf1cac5390db37c --- /dev/null +++ b/structures_3d/PELQQERYNSAGTM-UHFFFAOYSA-N.sdf @@ -0,0 +1,72 @@ + + RDKit 3D + + 33 33 0 0 0 0 0 0 0 0999 V2000 + -1.4444 -1.7906 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6152 -0.9593 -0.3104 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7657 -0.5859 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7175 0.0694 0.1184 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5782 -1.0123 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6823 1.0193 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9322 0.8448 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3895 1.4352 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3881 0.3285 0.1851 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2776 0.9603 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.0611 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4254 -2.0447 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9306 -2.7343 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5870 -1.2792 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4402 -1.5596 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2826 -1.4639 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6290 0.1381 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2136 -0.5246 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9076 -1.7330 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1852 -1.5013 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1991 0.4479 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0948 1.8284 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3949 1.4162 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7212 0.1391 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5914 1.6300 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9032 2.0295 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1813 2.0797 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6553 1.1530 -1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6836 1.8965 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0932 0.2723 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8646 0.8308 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6934 -0.4367 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0071 -0.8325 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 9 2 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 1 + 3 16 1 0 + 3 17 1 0 + 5 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 6 23 1 0 + 7 24 1 0 + 7 25 1 0 + 8 26 1 0 + 8 27 1 0 + 10 28 1 0 + 10 29 1 0 + 10 30 1 0 + 11 31 1 0 + 11 32 1 0 + 11 33 1 0 +M CHG 2 4 1 9 1 +M END diff --git a/structures_3d/PELQQERYNSAGTM-UHFFFAOYSA-N.xyz b/structures_3d/PELQQERYNSAGTM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..42f09af437e2e4b5b06aa7a2ab68389faab48d8f --- /dev/null +++ b/structures_3d/PELQQERYNSAGTM-UHFFFAOYSA-N.xyz @@ -0,0 +1,35 @@ +33 + +C -1.444428 -1.790581 -1.286552 +C -0.615154 -0.959291 -0.310386 +C 0.765732 -0.585939 -0.926812 +N 1.717491 0.069438 0.118447 +C 2.578160 -1.012302 0.796491 +C 2.682324 1.019284 -0.613677 +C 0.932155 0.844814 1.213653 +C -0.389547 1.435150 0.671353 +N -1.388091 0.328493 0.185091 +C -2.277613 0.960311 -0.904667 +C -2.315510 -0.061148 1.355724 +H -2.425393 -2.044728 -0.874738 +H -0.930572 -2.734287 -1.501765 +H -1.587010 -1.279209 -2.243817 +H -0.440206 -1.559594 0.590945 +H 1.282566 -1.463891 -1.329768 +H 0.629021 0.138110 -1.738535 +H 3.213577 -0.524565 1.541322 +H 1.907609 -1.733001 1.272069 +H 3.185242 -1.501318 0.029271 +H 3.199145 0.447898 -1.390111 +H 2.094790 1.828389 -1.055619 +H 3.394876 1.416163 0.115050 +H 0.721216 0.139135 2.024909 +H 1.591413 1.630028 1.598267 +H -0.903184 2.029497 1.434260 +H -0.181304 2.079737 -0.190048 +H -1.655339 1.153040 -1.782436 +H -2.683633 1.896451 -0.509187 +H -3.093198 0.272285 -1.140835 +H -2.864649 0.830802 1.671131 +H -1.693376 -0.436651 2.172444 +H -3.007110 -0.832520 1.008525 diff --git a/structures_3d/PFFANLXVTHIIBE-UHFFFAOYSA-N.pdb b/structures_3d/PFFANLXVTHIIBE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..121bd1baedad6b3de1da5b4cc392710c39fdf8f7 --- /dev/null +++ b/structures_3d/PFFANLXVTHIIBE-UHFFFAOYSA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 -4.099 0.410 -0.150 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.633 0.269 -0.117 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -2.074 -0.733 0.596 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.692 -0.891 0.631 1.00 0.00 C +HETATM 5 C4 UNL 1 0.136 -0.013 -0.074 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.476 1.009 -0.806 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.863 1.129 -0.818 1.00 0.00 C +HETATM 8 C7 UNL 1 1.599 -0.159 -0.049 1.00 0.00 C +HETATM 9 C8 UNL 1 2.427 0.904 0.334 1.00 0.00 C +HETATM 10 C9 UNL 1 3.801 0.717 0.343 1.00 0.00 C +HETATM 11 N2 UNL 1 4.398 -0.440 -0.001 1.00 0.00 N +HETATM 12 C10 UNL 1 3.595 -1.456 -0.370 1.00 0.00 C +HETATM 13 C11 UNL 1 2.212 -1.367 -0.407 1.00 0.00 C +HETATM 14 H1 UNL 1 -4.355 1.464 -0.282 1.00 0.00 H +HETATM 15 H2 UNL 1 -4.515 0.052 0.795 1.00 0.00 H +HETATM 16 H3 UNL 1 -4.466 -0.188 -0.988 1.00 0.00 H +HETATM 17 H4 UNL 1 -2.738 -1.403 1.135 1.00 0.00 H +HETATM 18 H5 UNL 1 -0.263 -1.699 1.224 1.00 0.00 H +HETATM 19 H6 UNL 1 0.124 1.710 -1.385 1.00 0.00 H +HETATM 20 H7 UNL 1 -2.362 1.908 -1.387 1.00 0.00 H +HETATM 21 H8 UNL 1 2.024 1.865 0.636 1.00 0.00 H +HETATM 22 H9 UNL 1 4.476 1.516 0.639 1.00 0.00 H +HETATM 23 H10 UNL 1 4.108 -2.374 -0.646 1.00 0.00 H +HETATM 24 H11 UNL 1 1.636 -2.230 -0.726 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 3 7 +CONECT 3 4 17 +CONECT 4 5 5 18 +CONECT 5 6 8 +CONECT 6 7 7 19 +CONECT 7 20 +CONECT 8 9 9 13 +CONECT 9 10 21 +CONECT 10 11 11 22 +CONECT 11 12 +CONECT 12 13 13 23 +CONECT 13 24 +END diff --git a/structures_3d/PFFANLXVTHIIBE-UHFFFAOYSA-N.sdf b/structures_3d/PFFANLXVTHIIBE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..03c12627075955932924ac1300b39063c4418569 --- /dev/null +++ b/structures_3d/PFFANLXVTHIIBE-UHFFFAOYSA-N.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + -4.0992 0.4096 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6332 0.2690 -0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0738 -0.7331 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6918 -0.8910 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1362 -0.0125 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4765 1.0089 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8626 1.1293 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5989 -0.1593 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4271 0.9036 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8009 0.7172 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3981 -0.4398 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5952 -1.4564 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2122 -1.3667 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3551 1.4641 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5151 0.0523 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4659 -0.1882 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7381 -1.4031 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2631 -1.6987 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1239 1.7098 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3624 1.9082 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0235 1.8647 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4761 1.5159 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1082 -2.3742 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6365 -2.2296 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 7 2 1 0 + 13 8 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 3 17 1 0 + 4 18 1 0 + 6 19 1 0 + 7 20 1 0 + 9 21 1 0 + 10 22 1 0 + 12 23 1 0 + 13 24 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/PFFANLXVTHIIBE-UHFFFAOYSA-N.xyz b/structures_3d/PFFANLXVTHIIBE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3eb0ad4a2ff65dfda049e84fb43881c7285eb789 --- /dev/null +++ b/structures_3d/PFFANLXVTHIIBE-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -4.099239 0.409646 -0.150428 +N -2.633240 0.268966 -0.116855 +C -2.073824 -0.733124 0.596044 +C -0.691848 -0.890970 0.631342 +C 0.136164 -0.012548 -0.073903 +C -0.476463 1.008903 -0.805996 +C -1.862596 1.129313 -0.817738 +C 1.598927 -0.159319 -0.049039 +C 2.427108 0.903649 0.333813 +C 3.800855 0.717155 0.343334 +N 4.398135 -0.439750 -0.001493 +C 3.595216 -1.456380 -0.370084 +C 2.212237 -1.366701 -0.407412 +H -4.355133 1.464127 -0.282159 +H -4.515090 0.052320 0.795171 +H -4.465913 -0.188204 -0.988426 +H -2.738084 -1.403133 1.134985 +H -0.263120 -1.698681 1.223554 +H 0.123879 1.709789 -1.385035 +H -2.362358 1.908161 -1.387162 +H 2.023507 1.864663 0.635669 +H 4.476136 1.515880 0.639042 +H 4.108244 -2.374153 -0.645591 +H 1.636498 -2.229605 -0.725943 diff --git a/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-N.pdb b/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dcf1569f262ddb82c48e9f655dd6dde751aeba46 --- /dev/null +++ b/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-N.pdb @@ -0,0 +1,55 @@ +HETATM 1 N1 UNL 1 -5.722 -1.233 -2.171 1.00 0.00 N +HETATM 2 C1 UNL 1 -5.921 -0.694 -0.827 1.00 0.00 C +HETATM 3 C2 UNL 1 -4.960 -1.305 0.196 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.475 -1.016 -0.048 1.00 0.00 C +HETATM 5 N2 UNL 1 -3.195 0.419 0.013 1.00 0.00 N +HETATM 6 C4 UNL 1 -1.805 0.745 -0.311 1.00 0.00 C +HETATM 7 C5 UNL 1 -0.823 0.398 0.812 1.00 0.00 C +HETATM 8 C6 UNL 1 0.599 0.845 0.456 1.00 0.00 C +HETATM 9 C7 UNL 1 1.581 0.498 1.579 1.00 0.00 C +HETATM 10 N3 UNL 1 2.939 0.979 1.327 1.00 0.00 N +HETATM 11 C8 UNL 1 3.658 0.176 0.336 1.00 0.00 C +HETATM 12 C9 UNL 1 5.090 0.698 0.195 1.00 0.00 C +HETATM 13 C10 UNL 1 5.904 -0.056 -0.859 1.00 0.00 C +HETATM 14 N4 UNL 1 6.209 -1.433 -0.484 1.00 0.00 N +HETATM 15 H1 UNL 1 -6.416 -0.821 -2.795 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.821 -0.906 -2.520 1.00 0.00 H +HETATM 17 H3 UNL 1 -5.824 0.397 -0.851 1.00 0.00 H +HETATM 18 H4 UNL 1 -6.948 -0.916 -0.517 1.00 0.00 H +HETATM 19 H5 UNL 1 -5.104 -2.393 0.218 1.00 0.00 H +HETATM 20 H6 UNL 1 -5.238 -0.941 1.194 1.00 0.00 H +HETATM 21 H7 UNL 1 -2.899 -1.546 0.719 1.00 0.00 H +HETATM 22 H8 UNL 1 -3.174 -1.424 -1.020 1.00 0.00 H +HETATM 23 H9 UNL 1 -3.426 0.775 0.941 1.00 0.00 H +HETATM 24 H10 UNL 1 -1.508 0.262 -1.249 1.00 0.00 H +HETATM 25 H11 UNL 1 -1.760 1.824 -0.497 1.00 0.00 H +HETATM 26 H12 UNL 1 -0.821 -0.682 0.998 1.00 0.00 H +HETATM 27 H13 UNL 1 -1.137 0.888 1.743 1.00 0.00 H +HETATM 28 H14 UNL 1 0.608 1.927 0.278 1.00 0.00 H +HETATM 29 H15 UNL 1 0.901 0.359 -0.478 1.00 0.00 H +HETATM 30 H16 UNL 1 1.585 -0.581 1.772 1.00 0.00 H +HETATM 31 H17 UNL 1 1.236 0.972 2.506 1.00 0.00 H +HETATM 32 H18 UNL 1 2.914 1.955 1.033 1.00 0.00 H +HETATM 33 H19 UNL 1 3.677 -0.871 0.659 1.00 0.00 H +HETATM 34 H20 UNL 1 3.160 0.224 -0.638 1.00 0.00 H +HETATM 35 H21 UNL 1 5.061 1.757 -0.094 1.00 0.00 H +HETATM 36 H22 UNL 1 5.606 0.653 1.163 1.00 0.00 H +HETATM 37 H23 UNL 1 5.377 -0.053 -1.819 1.00 0.00 H +HETATM 38 H24 UNL 1 6.852 0.470 -1.017 1.00 0.00 H +HETATM 39 H25 UNL 1 6.669 -1.444 0.426 1.00 0.00 H +HETATM 40 H26 UNL 1 5.351 -1.970 -0.370 1.00 0.00 H +CONECT 1 2 15 16 +CONECT 2 3 17 18 +CONECT 3 4 19 20 +CONECT 4 5 21 22 +CONECT 5 6 23 +CONECT 6 7 24 25 +CONECT 7 8 26 27 +CONECT 8 9 28 29 +CONECT 9 10 30 31 +CONECT 10 11 32 +CONECT 11 12 33 34 +CONECT 12 13 35 36 +CONECT 13 14 37 38 +CONECT 14 39 40 +END diff --git a/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-N.sdf b/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..88b283127be547cdbff89c580858697db18390a2 --- /dev/null +++ b/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-N.sdf @@ -0,0 +1,84 @@ + + RDKit 3D + + 40 39 0 0 0 0 0 0 0 0999 V2000 + -5.7225 -1.2327 -2.1708 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9206 -0.6937 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9601 -1.3046 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4747 -1.0164 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1947 0.4193 0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8055 0.7447 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8231 0.3985 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5987 0.8447 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5811 0.4985 1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9395 0.9793 1.3267 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6576 0.1757 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0901 0.6984 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9043 -0.0565 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2088 -1.4327 -0.4839 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4163 -0.8212 -2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8205 -0.9061 -2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8241 0.3970 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9477 -0.9165 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1039 -2.3927 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2378 -0.9406 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8989 -1.5464 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1743 -1.4236 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4259 0.7746 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5076 0.2620 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7601 1.8245 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8214 -0.6817 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1371 0.8876 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6075 1.9271 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9014 0.3589 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5853 -0.5812 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2360 0.9718 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9140 1.9554 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6766 -0.8710 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1600 0.2239 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0611 1.7573 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6055 0.6525 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3767 -0.0532 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8523 0.4696 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6694 -1.4441 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3511 -1.9696 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 2 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 4 22 1 0 + 5 23 1 0 + 6 24 1 0 + 6 25 1 0 + 7 26 1 0 + 7 27 1 0 + 8 28 1 0 + 8 29 1 0 + 9 30 1 0 + 9 31 1 0 + 10 32 1 0 + 11 33 1 0 + 11 34 1 0 + 12 35 1 0 + 12 36 1 0 + 13 37 1 0 + 13 38 1 0 + 14 39 1 0 + 14 40 1 0 +M END diff --git a/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-N.xyz b/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..de2f259ca4dd27fb7e6bc7c57206ecd85c227b85 --- /dev/null +++ b/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-N.xyz @@ -0,0 +1,42 @@ +40 + +N -5.722471 -1.232682 -2.170845 +C -5.920611 -0.693727 -0.827317 +C -4.960134 -1.304566 0.195907 +C -3.474728 -1.016368 -0.048022 +N -3.194733 0.419298 0.013269 +C -1.805497 0.744740 -0.310729 +C -0.823074 0.398459 0.812137 +C 0.598736 0.844659 0.456382 +C 1.581112 0.498486 1.579331 +N 2.939493 0.979254 1.326653 +C 3.657648 0.175729 0.336445 +C 5.090137 0.698437 0.194978 +C 5.904252 -0.056490 -0.859002 +N 6.208798 -1.432694 -0.483901 +H -6.416279 -0.821205 -2.794595 +H -4.820549 -0.906138 -2.520157 +H -5.824065 0.397008 -0.850775 +H -6.947674 -0.916491 -0.517201 +H -5.103908 -2.392661 0.218380 +H -5.237802 -0.940559 1.193713 +H -2.898949 -1.546425 0.718856 +H -3.174334 -1.423645 -1.019919 +H -3.425938 0.774592 0.940881 +H -1.507574 0.261987 -1.249383 +H -1.760086 1.824467 -0.496611 +H -0.821390 -0.681699 0.997544 +H -1.137090 0.887639 1.742614 +H 0.607519 1.927105 0.277611 +H 0.901422 0.358851 -0.478234 +H 1.585300 -0.581167 1.772186 +H 1.235979 0.971784 2.506306 +H 2.913993 1.955403 1.032874 +H 3.676557 -0.870973 0.658967 +H 3.159975 0.223866 -0.638017 +H 5.061079 1.757284 -0.093919 +H 5.605506 0.652504 1.163242 +H 5.376673 -0.053206 -1.819075 +H 6.852269 0.469568 -1.016980 +H 6.669353 -1.444099 0.426334 +H 5.351085 -1.969619 -0.369928 diff --git a/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-R.pdb b/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-R.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3d965143c70688b36ea146f2f7977d75c5b01a4a --- /dev/null +++ b/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-R.pdb @@ -0,0 +1,59 @@ +HETATM 1 C1 UNL 1 -0.359 0.082 -0.229 1.00 0.00 C +HETATM 2 C2 UNL 1 0.767 -0.110 -1.270 1.00 0.00 C +HETATM 3 C3 UNL 1 2.218 0.066 -0.780 1.00 0.00 C +HETATM 4 N1 UNL 1 2.743 -1.165 -0.095 1.00 0.00 N1+ +HETATM 5 C4 UNL 1 4.229 -1.439 -0.235 1.00 0.00 C +HETATM 6 C5 UNL 1 5.103 -0.444 0.544 1.00 0.00 C +HETATM 7 C6 UNL 1 6.592 -0.814 0.418 1.00 0.00 C +HETATM 8 N2 UNL 1 7.456 0.129 1.172 1.00 0.00 N1+ +HETATM 9 C7 UNL 1 -1.745 0.071 -0.914 1.00 0.00 C +HETATM 10 N3 UNL 1 -2.854 0.364 0.070 1.00 0.00 N1+ +HETATM 11 C8 UNL 1 -4.230 0.387 -0.572 1.00 0.00 C +HETATM 12 C9 UNL 1 -5.320 0.711 0.464 1.00 0.00 C +HETATM 13 C10 UNL 1 -6.716 0.738 -0.182 1.00 0.00 C +HETATM 14 N4 UNL 1 -7.768 1.057 0.818 1.00 0.00 N1+ +HETATM 15 H1 UNL 1 -0.215 1.038 0.288 1.00 0.00 H +HETATM 16 H2 UNL 1 -0.306 -0.711 0.526 1.00 0.00 H +HETATM 17 H3 UNL 1 0.610 0.639 -2.058 1.00 0.00 H +HETATM 18 H4 UNL 1 0.652 -1.088 -1.754 1.00 0.00 H +HETATM 19 H5 UNL 1 2.864 0.241 -1.647 1.00 0.00 H +HETATM 20 H6 UNL 1 2.323 0.900 -0.080 1.00 0.00 H +HETATM 21 H7 UNL 1 2.474 -1.176 0.901 1.00 0.00 H +HETATM 22 H8 UNL 1 2.280 -1.992 -0.504 1.00 0.00 H +HETATM 23 H9 UNL 1 4.375 -2.455 0.148 1.00 0.00 H +HETATM 24 H10 UNL 1 4.457 -1.433 -1.306 1.00 0.00 H +HETATM 25 H11 UNL 1 4.810 -0.444 1.601 1.00 0.00 H +HETATM 26 H12 UNL 1 4.943 0.572 0.163 1.00 0.00 H +HETATM 27 H13 UNL 1 6.923 -0.776 -0.625 1.00 0.00 H +HETATM 28 H14 UNL 1 6.789 -1.811 0.824 1.00 0.00 H +HETATM 29 H15 UNL 1 7.285 0.140 2.190 1.00 0.00 H +HETATM 30 H16 UNL 1 8.452 -0.140 1.076 1.00 0.00 H +HETATM 31 H17 UNL 1 7.414 1.104 0.839 1.00 0.00 H +HETATM 32 H18 UNL 1 -1.956 -0.910 -1.351 1.00 0.00 H +HETATM 33 H19 UNL 1 -1.802 0.842 -1.689 1.00 0.00 H +HETATM 34 H20 UNL 1 -2.674 1.276 0.519 1.00 0.00 H +HETATM 35 H21 UNL 1 -2.839 -0.339 0.825 1.00 0.00 H +HETATM 36 H22 UNL 1 -4.199 1.148 -1.359 1.00 0.00 H +HETATM 37 H23 UNL 1 -4.389 -0.601 -1.015 1.00 0.00 H +HETATM 38 H24 UNL 1 -5.300 -0.039 1.265 1.00 0.00 H +HETATM 39 H25 UNL 1 -5.110 1.682 0.928 1.00 0.00 H +HETATM 40 H26 UNL 1 -6.779 1.506 -0.959 1.00 0.00 H +HETATM 41 H27 UNL 1 -6.974 -0.235 -0.610 1.00 0.00 H +HETATM 42 H28 UNL 1 -7.849 0.371 1.583 1.00 0.00 H +HETATM 43 H29 UNL 1 -7.673 1.990 1.249 1.00 0.00 H +HETATM 44 H30 UNL 1 -8.702 1.067 0.371 1.00 0.00 H +CONECT 1 2 9 15 16 +CONECT 2 3 17 18 +CONECT 3 4 19 20 +CONECT 4 5 21 22 +CONECT 5 6 23 24 +CONECT 6 7 25 26 +CONECT 7 8 27 28 +CONECT 8 29 30 31 +CONECT 9 10 32 33 +CONECT 10 11 34 35 +CONECT 11 12 36 37 +CONECT 12 13 38 39 +CONECT 13 14 40 41 +CONECT 14 42 43 44 +END diff --git a/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-R.sdf b/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-R.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bb8a0fdc401a4d518b4c4eac04c21ab94513a253 --- /dev/null +++ b/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-R.sdf @@ -0,0 +1,93 @@ + + RDKit 3D + + 44 43 0 0 0 0 0 0 0 0999 V2000 + -0.3588 0.0822 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7668 -0.1104 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2182 0.0660 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7432 -1.1650 -0.0947 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2287 -1.4390 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1026 -0.4436 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5920 -0.8141 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4555 0.1290 1.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7450 0.0710 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8543 0.3641 0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2298 0.3871 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3200 0.7108 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7157 0.7384 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7675 1.0573 0.8175 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2151 1.0384 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3063 -0.7106 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6105 0.6390 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6519 -1.0883 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8636 0.2408 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3229 0.8998 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4745 -1.1765 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2800 -1.9923 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3749 -2.4545 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4572 -1.4330 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8103 -0.4436 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9435 0.5719 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9230 -0.7762 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7889 -1.8108 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2853 0.1399 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4518 -0.1396 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4143 1.1043 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9557 -0.9103 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8020 0.8422 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6740 1.2756 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8390 -0.3390 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1990 1.1478 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3886 -0.6015 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2999 -0.0387 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1096 1.6822 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7794 1.5059 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9742 -0.2346 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8494 0.3707 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6734 1.9900 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7024 1.0672 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 1 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 2 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 4 22 1 0 + 5 23 1 0 + 5 24 1 0 + 6 25 1 0 + 6 26 1 0 + 7 27 1 0 + 7 28 1 0 + 8 29 1 0 + 8 30 1 0 + 8 31 1 0 + 9 32 1 0 + 9 33 1 0 + 10 34 1 0 + 10 35 1 0 + 11 36 1 0 + 11 37 1 0 + 12 38 1 0 + 12 39 1 0 + 13 40 1 0 + 13 41 1 0 + 14 42 1 0 + 14 43 1 0 + 14 44 1 0 +M CHG 4 4 1 8 1 10 1 14 1 +M END diff --git a/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-R.xyz b/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-R.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bd970e1903d3f28c3000c6218e619ed9941c6361 --- /dev/null +++ b/structures_3d/PFNFFQXMRSDOHW-UHFFFAOYSA-R.xyz @@ -0,0 +1,46 @@ +44 + +C -0.358793 0.082213 -0.228660 +C 0.766825 -0.110426 -1.270175 +C 2.218228 0.066028 -0.780060 +N 2.743181 -1.164978 -0.094727 +C 4.228690 -1.438955 -0.234898 +C 5.102604 -0.443624 0.544302 +C 6.591954 -0.814094 0.417826 +N 7.455529 0.129000 1.172451 +C -1.744965 0.070985 -0.913724 +N -2.854298 0.364105 0.070215 +C -4.229841 0.387147 -0.572182 +C -5.320014 0.710787 0.464201 +C -6.715729 0.738399 -0.181713 +N -7.767532 1.057265 0.817526 +H -0.215109 1.038413 0.287998 +H -0.306345 -0.710631 0.525946 +H 0.610475 0.639017 -2.057539 +H 0.651911 -1.088299 -1.754095 +H 2.863599 0.240848 -1.647359 +H 2.322853 0.899794 -0.079770 +H 2.474483 -1.176468 0.900565 +H 2.279981 -1.992299 -0.504223 +H 4.374861 -2.454539 0.147628 +H 4.457157 -1.432957 -1.305678 +H 4.810250 -0.443636 1.601077 +H 4.943468 0.571897 0.163260 +H 6.922977 -0.776193 -0.624523 +H 6.788885 -1.810801 0.824188 +H 7.285250 0.139888 2.189983 +H 8.451778 -0.139621 1.076311 +H 7.414336 1.104290 0.839071 +H -1.955745 -0.910314 -1.351119 +H -1.802004 0.842228 -1.688792 +H -2.674037 1.275566 0.518830 +H -2.839029 -0.338986 0.824560 +H -4.198972 1.147770 -1.359068 +H -4.388587 -0.601481 -1.014593 +H -5.299909 -0.038717 1.264733 +H -5.109625 1.682187 0.928157 +H -6.779385 1.505882 -0.958893 +H -6.974210 -0.234613 -0.610066 +H -7.849359 0.370708 1.583448 +H -7.673375 1.989983 1.248817 +H -8.702412 1.067232 0.371191 diff --git a/structures_3d/PFURGBBHAOXLIO-PHDIDXHHSA-N.pdb b/structures_3d/PFURGBBHAOXLIO-PHDIDXHHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8569fbcae46033bb6d1c1e2bba002ae743182394 --- /dev/null +++ b/structures_3d/PFURGBBHAOXLIO-PHDIDXHHSA-N.pdb @@ -0,0 +1,29 @@ +HETATM 1 C1 UNL 1 -1.630 0.632 0.152 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.303 -0.831 0.467 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.238 -1.395 -0.468 1.00 0.00 C +HETATM 4 C4 UNL 1 1.064 -0.586 -0.417 1.00 0.00 C +HETATM 5 C5 UNL 1 0.889 0.827 0.169 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.418 1.452 -0.296 1.00 0.00 C +HETATM 7 O1 UNL 1 1.985 1.650 -0.229 1.00 0.00 O +HETATM 8 O2 UNL 1 2.050 -1.278 0.359 1.00 0.00 O +HETATM 9 H1 UNL 1 -2.076 1.090 1.043 1.00 0.00 H +HETATM 10 H2 UNL 1 -2.396 0.680 -0.632 1.00 0.00 H +HETATM 11 H3 UNL 1 -2.218 -1.431 0.402 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.952 -0.911 1.503 1.00 0.00 H +HETATM 13 H5 UNL 1 -0.054 -2.448 -0.229 1.00 0.00 H +HETATM 14 H6 UNL 1 -0.634 -1.362 -1.491 1.00 0.00 H +HETATM 15 H7 UNL 1 1.484 -0.524 -1.428 1.00 0.00 H +HETATM 16 H8 UNL 1 0.915 0.792 1.265 1.00 0.00 H +HETATM 17 H9 UNL 1 -0.503 2.483 0.066 1.00 0.00 H +HETATM 18 H10 UNL 1 -0.411 1.531 -1.391 1.00 0.00 H +HETATM 19 H11 UNL 1 2.791 1.123 -0.066 1.00 0.00 H +HETATM 20 H12 UNL 1 1.654 -1.496 1.221 1.00 0.00 H +CONECT 1 2 6 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 8 15 +CONECT 5 6 7 16 +CONECT 6 17 18 +CONECT 7 19 +CONECT 8 20 +END diff --git a/structures_3d/PFURGBBHAOXLIO-PHDIDXHHSA-N.sdf b/structures_3d/PFURGBBHAOXLIO-PHDIDXHHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4ebc7126dbae2ab85b87a2d100c1a9af5aa5bbec --- /dev/null +++ b/structures_3d/PFURGBBHAOXLIO-PHDIDXHHSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -1.6296 0.6323 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3034 -0.8305 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2376 -1.3949 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0636 -0.5864 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8890 0.8269 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4175 1.4517 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9849 1.6498 -0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0505 -1.2779 0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0763 1.0902 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3955 0.6803 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2181 -1.4309 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9519 -0.9105 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0537 -2.4484 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6341 -1.3617 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4839 -0.5240 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9153 0.7920 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5033 2.4835 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4105 1.5313 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7906 1.1228 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 -1.4957 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 4 8 1 0 + 6 1 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 5 16 1 0 + 6 17 1 0 + 6 18 1 0 + 7 19 1 0 + 8 20 1 0 +M END diff --git a/structures_3d/PFURGBBHAOXLIO-PHDIDXHHSA-N.xyz b/structures_3d/PFURGBBHAOXLIO-PHDIDXHHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5251fe1aeeb81453eaa828f8d4299e68fdb0228b --- /dev/null +++ b/structures_3d/PFURGBBHAOXLIO-PHDIDXHHSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C -1.629558 0.632291 0.151952 +C -1.303444 -0.830516 0.466987 +C -0.237642 -1.394880 -0.468229 +C 1.063634 -0.586380 -0.417336 +C 0.889015 0.826919 0.169111 +C -0.417517 1.451748 -0.295800 +O 1.984913 1.649795 -0.229183 +O 2.050489 -1.277893 0.358881 +H -2.076319 1.090235 1.042758 +H -2.395543 0.680333 -0.631646 +H -2.218089 -1.430864 0.402215 +H -0.951893 -0.910515 1.503421 +H -0.053742 -2.448382 -0.228673 +H -0.634092 -1.361736 -1.491082 +H 1.483885 -0.524003 -1.428031 +H 0.915311 0.792020 1.265245 +H -0.503333 2.483483 0.065873 +H -0.410532 1.531259 -1.391125 +H 2.790552 1.122787 -0.065910 +H 1.653904 -1.495701 1.220571 diff --git a/structures_3d/PFURGBBHAOXLIO-WDSKDSINSA-N.pdb b/structures_3d/PFURGBBHAOXLIO-WDSKDSINSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8569fbcae46033bb6d1c1e2bba002ae743182394 --- /dev/null +++ b/structures_3d/PFURGBBHAOXLIO-WDSKDSINSA-N.pdb @@ -0,0 +1,29 @@ +HETATM 1 C1 UNL 1 -1.630 0.632 0.152 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.303 -0.831 0.467 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.238 -1.395 -0.468 1.00 0.00 C +HETATM 4 C4 UNL 1 1.064 -0.586 -0.417 1.00 0.00 C +HETATM 5 C5 UNL 1 0.889 0.827 0.169 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.418 1.452 -0.296 1.00 0.00 C +HETATM 7 O1 UNL 1 1.985 1.650 -0.229 1.00 0.00 O +HETATM 8 O2 UNL 1 2.050 -1.278 0.359 1.00 0.00 O +HETATM 9 H1 UNL 1 -2.076 1.090 1.043 1.00 0.00 H +HETATM 10 H2 UNL 1 -2.396 0.680 -0.632 1.00 0.00 H +HETATM 11 H3 UNL 1 -2.218 -1.431 0.402 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.952 -0.911 1.503 1.00 0.00 H +HETATM 13 H5 UNL 1 -0.054 -2.448 -0.229 1.00 0.00 H +HETATM 14 H6 UNL 1 -0.634 -1.362 -1.491 1.00 0.00 H +HETATM 15 H7 UNL 1 1.484 -0.524 -1.428 1.00 0.00 H +HETATM 16 H8 UNL 1 0.915 0.792 1.265 1.00 0.00 H +HETATM 17 H9 UNL 1 -0.503 2.483 0.066 1.00 0.00 H +HETATM 18 H10 UNL 1 -0.411 1.531 -1.391 1.00 0.00 H +HETATM 19 H11 UNL 1 2.791 1.123 -0.066 1.00 0.00 H +HETATM 20 H12 UNL 1 1.654 -1.496 1.221 1.00 0.00 H +CONECT 1 2 6 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 8 15 +CONECT 5 6 7 16 +CONECT 6 17 18 +CONECT 7 19 +CONECT 8 20 +END diff --git a/structures_3d/PFURGBBHAOXLIO-WDSKDSINSA-N.sdf b/structures_3d/PFURGBBHAOXLIO-WDSKDSINSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4ebc7126dbae2ab85b87a2d100c1a9af5aa5bbec --- /dev/null +++ b/structures_3d/PFURGBBHAOXLIO-WDSKDSINSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -1.6296 0.6323 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3034 -0.8305 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2376 -1.3949 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0636 -0.5864 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8890 0.8269 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4175 1.4517 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9849 1.6498 -0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0505 -1.2779 0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0763 1.0902 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3955 0.6803 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2181 -1.4309 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9519 -0.9105 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0537 -2.4484 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6341 -1.3617 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4839 -0.5240 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9153 0.7920 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5033 2.4835 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4105 1.5313 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7906 1.1228 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 -1.4957 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 4 8 1 0 + 6 1 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 5 16 1 0 + 6 17 1 0 + 6 18 1 0 + 7 19 1 0 + 8 20 1 0 +M END diff --git a/structures_3d/PFURGBBHAOXLIO-WDSKDSINSA-N.xyz b/structures_3d/PFURGBBHAOXLIO-WDSKDSINSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5251fe1aeeb81453eaa828f8d4299e68fdb0228b --- /dev/null +++ b/structures_3d/PFURGBBHAOXLIO-WDSKDSINSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C -1.629558 0.632291 0.151952 +C -1.303444 -0.830516 0.466987 +C -0.237642 -1.394880 -0.468229 +C 1.063634 -0.586380 -0.417336 +C 0.889015 0.826919 0.169111 +C -0.417517 1.451748 -0.295800 +O 1.984913 1.649795 -0.229183 +O 2.050489 -1.277893 0.358881 +H -2.076319 1.090235 1.042758 +H -2.395543 0.680333 -0.631646 +H -2.218089 -1.430864 0.402215 +H -0.951893 -0.910515 1.503421 +H -0.053742 -2.448382 -0.228673 +H -0.634092 -1.361736 -1.491082 +H 1.483885 -0.524003 -1.428031 +H 0.915311 0.792020 1.265245 +H -0.503333 2.483483 0.065873 +H -0.410532 1.531259 -1.391125 +H 2.790552 1.122787 -0.065910 +H 1.653904 -1.495701 1.220571 diff --git a/structures_3d/PFWZILRDDYOYGO-XAOQANGPSA-N.pdb b/structures_3d/PFWZILRDDYOYGO-XAOQANGPSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d28ace88954c74f0fb8b55c3e9342c6cd346230c --- /dev/null +++ b/structures_3d/PFWZILRDDYOYGO-XAOQANGPSA-N.pdb @@ -0,0 +1,234 @@ +HETATM 1 O1 UNL 1 6.001 1.621 1.500 1.00 0.00 O +HETATM 2 C1 UNL 1 5.054 0.741 0.851 1.00 0.00 C +HETATM 3 C2 UNL 1 4.011 1.563 0.052 1.00 0.00 C +HETATM 4 O2 UNL 1 3.042 2.258 0.861 1.00 0.00 O +HETATM 5 C3 UNL 1 3.557 3.212 1.791 1.00 0.00 C +HETATM 6 C4 UNL 1 2.386 3.823 2.607 1.00 0.00 C +HETATM 7 O3 UNL 1 1.224 2.988 2.559 1.00 0.00 O +HETATM 8 C5 UNL 1 2.064 5.268 2.180 1.00 0.00 C +HETATM 9 O4 UNL 1 2.923 6.195 2.872 1.00 0.00 O +HETATM 10 C6 UNL 1 2.223 5.489 0.667 1.00 0.00 C +HETATM 11 O5 UNL 1 1.228 4.783 -0.099 1.00 0.00 O +HETATM 12 C7 UNL 1 3.605 4.982 0.178 1.00 0.00 C +HETATM 13 C8 UNL 1 4.499 6.142 -0.281 1.00 0.00 C +HETATM 14 O6 UNL 1 3.935 6.833 -1.389 1.00 0.00 O +HETATM 15 O7 UNL 1 4.335 4.240 1.169 1.00 0.00 O +HETATM 16 C9 UNL 1 3.201 0.644 -0.891 1.00 0.00 C +HETATM 17 C10 UNL 1 2.303 1.445 -1.840 1.00 0.00 C +HETATM 18 O8 UNL 1 3.081 2.336 -2.647 1.00 0.00 O +HETATM 19 O9 UNL 1 4.064 -0.169 -1.701 1.00 0.00 O +HETATM 20 C11 UNL 1 4.854 -1.058 -0.901 1.00 0.00 C +HETATM 21 O10 UNL 1 4.008 -1.862 -0.072 1.00 0.00 O +HETATM 22 C12 UNL 1 4.410 -3.248 -0.029 1.00 0.00 C +HETATM 23 C13 UNL 1 4.084 -3.773 1.375 1.00 0.00 C +HETATM 24 O11 UNL 1 5.283 -3.725 2.173 1.00 0.00 O +HETATM 25 C14 UNL 1 3.602 -5.215 1.344 1.00 0.00 C +HETATM 26 O12 UNL 1 3.301 -5.643 2.685 1.00 0.00 O +HETATM 27 C15 UNL 1 2.390 -5.367 0.401 1.00 0.00 C +HETATM 28 O13 UNL 1 1.224 -5.017 1.168 1.00 0.00 O +HETATM 29 C16 UNL 1 0.061 -5.829 0.877 1.00 0.00 C +HETATM 30 C17 UNL 1 -0.383 -5.681 -0.592 1.00 0.00 C +HETATM 31 O14 UNL 1 0.315 -6.644 -1.410 1.00 0.00 O +HETATM 32 C18 UNL 1 -1.872 -5.954 -0.737 1.00 0.00 C +HETATM 33 O15 UNL 1 -2.249 -5.903 -2.126 1.00 0.00 O +HETATM 34 C19 UNL 1 -2.677 -4.956 0.116 1.00 0.00 C +HETATM 35 O16 UNL 1 -2.945 -3.824 -0.724 1.00 0.00 O +HETATM 36 C20 UNL 1 -4.280 -3.303 -0.581 1.00 0.00 C +HETATM 37 C21 UNL 1 -4.615 -2.503 -1.848 1.00 0.00 C +HETATM 38 O17 UNL 1 -4.687 -3.395 -2.978 1.00 0.00 O +HETATM 39 C22 UNL 1 -5.954 -1.804 -1.625 1.00 0.00 C +HETATM 40 O18 UNL 1 -6.483 -1.262 -2.835 1.00 0.00 O +HETATM 41 C23 UNL 1 -5.834 -0.786 -0.467 1.00 0.00 C +HETATM 42 O19 UNL 1 -5.607 0.512 -1.011 1.00 0.00 O +HETATM 43 C24 UNL 1 -6.170 1.629 -0.273 1.00 0.00 C +HETATM 44 C25 UNL 1 -5.952 2.835 -1.221 1.00 0.00 C +HETATM 45 O20 UNL 1 -7.010 2.884 -2.207 1.00 0.00 O +HETATM 46 C26 UNL 1 -5.917 4.173 -0.499 1.00 0.00 C +HETATM 47 O21 UNL 1 -5.705 5.243 -1.435 1.00 0.00 O +HETATM 48 C27 UNL 1 -4.853 4.077 0.601 1.00 0.00 C +HETATM 49 O22 UNL 1 -3.562 3.636 0.176 1.00 0.00 O +HETATM 50 C28 UNL 1 -2.761 4.639 -0.474 1.00 0.00 C +HETATM 51 C29 UNL 1 -1.635 3.932 -1.242 1.00 0.00 C +HETATM 52 O23 UNL 1 -2.170 3.333 -2.436 1.00 0.00 O +HETATM 53 C30 UNL 1 -0.591 4.967 -1.640 1.00 0.00 C +HETATM 54 O24 UNL 1 0.370 4.391 -2.533 1.00 0.00 O +HETATM 55 C31 UNL 1 0.053 5.568 -0.376 1.00 0.00 C +HETATM 56 O25 UNL 1 -0.787 5.532 0.771 1.00 0.00 O +HETATM 57 C32 UNL 1 -2.195 5.665 0.543 1.00 0.00 C +HETATM 58 C33 UNL 1 -2.564 7.115 0.180 1.00 0.00 C +HETATM 59 O26 UNL 1 -3.980 7.266 0.035 1.00 0.00 O +HETATM 60 O27 UNL 1 -5.356 3.189 1.589 1.00 0.00 O +HETATM 61 C34 UNL 1 -5.549 1.826 1.156 1.00 0.00 C +HETATM 62 C35 UNL 1 -6.474 1.302 2.282 1.00 0.00 C +HETATM 63 O28 UNL 1 -6.842 -0.059 2.219 1.00 0.00 O +HETATM 64 O29 UNL 1 -4.732 -1.062 0.397 1.00 0.00 O +HETATM 65 C36 UNL 1 -4.428 -2.432 0.687 1.00 0.00 C +HETATM 66 C37 UNL 1 -5.434 -3.012 1.692 1.00 0.00 C +HETATM 67 O30 UNL 1 -6.686 -3.298 1.071 1.00 0.00 O +HETATM 68 O31 UNL 1 -2.004 -4.494 1.282 1.00 0.00 O +HETATM 69 C38 UNL 1 -1.059 -5.401 1.866 1.00 0.00 C +HETATM 70 C39 UNL 1 -1.785 -6.584 2.535 1.00 0.00 C +HETATM 71 O32 UNL 1 -0.868 -7.420 3.222 1.00 0.00 O +HETATM 72 O33 UNL 1 2.429 -4.530 -0.748 1.00 0.00 O +HETATM 73 C40 UNL 1 3.702 -4.027 -1.156 1.00 0.00 C +HETATM 74 C41 UNL 1 4.584 -5.118 -1.787 1.00 0.00 C +HETATM 75 O34 UNL 1 5.756 -4.559 -2.376 1.00 0.00 O +HETATM 76 C42 UNL 1 5.843 -0.228 -0.058 1.00 0.00 C +HETATM 77 O35 UNL 1 6.662 -1.078 0.765 1.00 0.00 O +HETATM 78 C43 UNL 1 8.051 -1.090 0.427 1.00 0.00 C +HETATM 79 C44 UNL 1 8.324 -2.120 -0.671 1.00 0.00 C +HETATM 80 O36 UNL 1 7.922 -3.432 -0.256 1.00 0.00 O +HETATM 81 H1 UNL 1 6.338 2.257 0.847 1.00 0.00 H +HETATM 82 H2 UNL 1 4.563 0.192 1.665 1.00 0.00 H +HETATM 83 H3 UNL 1 4.559 2.300 -0.546 1.00 0.00 H +HETATM 84 H4 UNL 1 4.189 2.692 2.517 1.00 0.00 H +HETATM 85 H5 UNL 1 2.694 3.857 3.660 1.00 0.00 H +HETATM 86 H6 UNL 1 1.233 2.562 1.680 1.00 0.00 H +HETATM 87 H7 UNL 1 1.043 5.508 2.484 1.00 0.00 H +HETATM 88 H8 UNL 1 3.840 5.872 2.792 1.00 0.00 H +HETATM 89 H9 UNL 1 2.148 6.565 0.456 1.00 0.00 H +HETATM 90 H10 UNL 1 3.457 4.338 -0.697 1.00 0.00 H +HETATM 91 H11 UNL 1 5.489 5.772 -0.571 1.00 0.00 H +HETATM 92 H12 UNL 1 4.658 6.857 0.533 1.00 0.00 H +HETATM 93 H13 UNL 1 3.858 6.199 -2.126 1.00 0.00 H +HETATM 94 H14 UNL 1 2.527 0.002 -0.306 1.00 0.00 H +HETATM 95 H15 UNL 1 1.568 2.032 -1.286 1.00 0.00 H +HETATM 96 H16 UNL 1 1.764 0.777 -2.521 1.00 0.00 H +HETATM 97 H17 UNL 1 3.636 1.750 -3.199 1.00 0.00 H +HETATM 98 H18 UNL 1 5.408 -1.685 -1.607 1.00 0.00 H +HETATM 99 H19 UNL 1 5.487 -3.287 -0.172 1.00 0.00 H +HETATM 100 H20 UNL 1 3.354 -3.130 1.884 1.00 0.00 H +HETATM 101 H21 UNL 1 5.088 -4.279 2.962 1.00 0.00 H +HETATM 102 H22 UNL 1 4.426 -5.857 1.013 1.00 0.00 H +HETATM 103 H23 UNL 1 2.368 -5.373 2.832 1.00 0.00 H +HETATM 104 H24 UNL 1 2.339 -6.417 0.088 1.00 0.00 H +HETATM 105 H25 UNL 1 0.361 -6.864 1.084 1.00 0.00 H +HETATM 106 H26 UNL 1 -0.134 -4.690 -0.992 1.00 0.00 H +HETATM 107 H27 UNL 1 -0.102 -6.565 -2.294 1.00 0.00 H +HETATM 108 H28 UNL 1 -2.075 -6.979 -0.414 1.00 0.00 H +HETATM 109 H29 UNL 1 -2.523 -4.973 -2.295 1.00 0.00 H +HETATM 110 H30 UNL 1 -3.612 -5.441 0.419 1.00 0.00 H +HETATM 111 H31 UNL 1 -4.955 -4.168 -0.555 1.00 0.00 H +HETATM 112 H32 UNL 1 -3.821 -1.786 -2.089 1.00 0.00 H +HETATM 113 H33 UNL 1 -5.641 -3.526 -3.184 1.00 0.00 H +HETATM 114 H34 UNL 1 -6.684 -2.571 -1.337 1.00 0.00 H +HETATM 115 H35 UNL 1 -5.734 -0.901 -3.350 1.00 0.00 H +HETATM 116 H36 UNL 1 -6.785 -0.803 0.067 1.00 0.00 H +HETATM 117 H37 UNL 1 -7.250 1.453 -0.189 1.00 0.00 H +HETATM 118 H38 UNL 1 -5.030 2.695 -1.802 1.00 0.00 H +HETATM 119 H39 UNL 1 -6.730 3.593 -2.819 1.00 0.00 H +HETATM 120 H40 UNL 1 -6.900 4.364 -0.049 1.00 0.00 H +HETATM 121 H41 UNL 1 -5.363 6.009 -0.932 1.00 0.00 H +HETATM 122 H42 UNL 1 -4.764 5.049 1.093 1.00 0.00 H +HETATM 123 H43 UNL 1 -3.386 5.139 -1.217 1.00 0.00 H +HETATM 124 H44 UNL 1 -1.196 3.113 -0.659 1.00 0.00 H +HETATM 125 H45 UNL 1 -1.403 3.181 -3.023 1.00 0.00 H +HETATM 126 H46 UNL 1 -1.090 5.758 -2.212 1.00 0.00 H +HETATM 127 H47 UNL 1 1.095 4.050 -1.968 1.00 0.00 H +HETATM 128 H48 UNL 1 0.339 6.604 -0.595 1.00 0.00 H +HETATM 129 H49 UNL 1 -2.649 5.469 1.523 1.00 0.00 H +HETATM 130 H50 UNL 1 -2.088 7.432 -0.752 1.00 0.00 H +HETATM 131 H51 UNL 1 -2.213 7.788 0.969 1.00 0.00 H +HETATM 132 H52 UNL 1 -4.162 8.218 0.148 1.00 0.00 H +HETATM 133 H53 UNL 1 -4.583 1.319 1.213 1.00 0.00 H +HETATM 134 H54 UNL 1 -5.983 1.469 3.248 1.00 0.00 H +HETATM 135 H55 UNL 1 -7.395 1.895 2.300 1.00 0.00 H +HETATM 136 H56 UNL 1 -7.496 -0.201 2.923 1.00 0.00 H +HETATM 137 H57 UNL 1 -3.467 -2.384 1.209 1.00 0.00 H +HETATM 138 H58 UNL 1 -5.055 -3.951 2.110 1.00 0.00 H +HETATM 139 H59 UNL 1 -5.605 -2.310 2.515 1.00 0.00 H +HETATM 140 H60 UNL 1 -7.367 -3.195 1.758 1.00 0.00 H +HETATM 141 H61 UNL 1 -0.584 -4.842 2.680 1.00 0.00 H +HETATM 142 H62 UNL 1 -2.333 -7.195 1.813 1.00 0.00 H +HETATM 143 H63 UNL 1 -2.517 -6.200 3.256 1.00 0.00 H +HETATM 144 H64 UNL 1 -1.384 -8.078 3.723 1.00 0.00 H +HETATM 145 H65 UNL 1 3.480 -3.314 -1.963 1.00 0.00 H +HETATM 146 H66 UNL 1 4.887 -5.898 -1.085 1.00 0.00 H +HETATM 147 H67 UNL 1 4.021 -5.625 -2.580 1.00 0.00 H +HETATM 148 H68 UNL 1 6.489 -4.599 -1.730 1.00 0.00 H +HETATM 149 H69 UNL 1 6.470 0.374 -0.732 1.00 0.00 H +HETATM 150 H70 UNL 1 8.581 -1.394 1.338 1.00 0.00 H +HETATM 151 H71 UNL 1 8.405 -0.092 0.151 1.00 0.00 H +HETATM 152 H72 UNL 1 9.392 -2.150 -0.914 1.00 0.00 H +HETATM 153 H73 UNL 1 7.764 -1.880 -1.579 1.00 0.00 H +HETATM 154 H74 UNL 1 7.431 -3.314 0.583 1.00 0.00 H +CONECT 1 2 81 +CONECT 2 3 76 82 +CONECT 3 4 16 83 +CONECT 4 5 +CONECT 5 6 15 84 +CONECT 6 7 8 85 +CONECT 7 86 +CONECT 8 9 10 87 +CONECT 9 88 +CONECT 10 11 12 89 +CONECT 11 55 +CONECT 12 13 15 90 +CONECT 13 14 91 92 +CONECT 14 93 +CONECT 16 17 19 94 +CONECT 17 18 95 96 +CONECT 18 97 +CONECT 19 20 +CONECT 20 21 76 98 +CONECT 21 22 +CONECT 22 23 73 99 +CONECT 23 24 25 100 +CONECT 24 101 +CONECT 25 26 27 102 +CONECT 26 103 +CONECT 27 28 72 104 +CONECT 28 29 +CONECT 29 30 69 105 +CONECT 30 31 32 106 +CONECT 31 107 +CONECT 32 33 34 108 +CONECT 33 109 +CONECT 34 35 68 110 +CONECT 35 36 +CONECT 36 37 65 111 +CONECT 37 38 39 112 +CONECT 38 113 +CONECT 39 40 41 114 +CONECT 40 115 +CONECT 41 42 64 116 +CONECT 42 43 +CONECT 43 44 61 117 +CONECT 44 45 46 118 +CONECT 45 119 +CONECT 46 47 48 120 +CONECT 47 121 +CONECT 48 49 60 122 +CONECT 49 50 +CONECT 50 51 57 123 +CONECT 51 52 53 124 +CONECT 52 125 +CONECT 53 54 55 126 +CONECT 54 127 +CONECT 55 56 128 +CONECT 56 57 +CONECT 57 58 129 +CONECT 58 59 130 131 +CONECT 59 132 +CONECT 60 61 +CONECT 61 62 133 +CONECT 62 63 134 135 +CONECT 63 136 +CONECT 64 65 +CONECT 65 66 137 +CONECT 66 67 138 139 +CONECT 67 140 +CONECT 68 69 +CONECT 69 70 141 +CONECT 70 71 142 143 +CONECT 71 144 +CONECT 72 73 +CONECT 73 74 145 +CONECT 74 75 146 147 +CONECT 75 148 +CONECT 76 77 149 +CONECT 77 78 +CONECT 78 79 150 151 +CONECT 79 80 152 153 +CONECT 80 154 +END diff --git a/structures_3d/PFWZILRDDYOYGO-XAOQANGPSA-N.sdf b/structures_3d/PFWZILRDDYOYGO-XAOQANGPSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6c595cfb164a98c2059b969c68d06f9cdfb566c8 --- /dev/null +++ b/structures_3d/PFWZILRDDYOYGO-XAOQANGPSA-N.sdf @@ -0,0 +1,320 @@ + + RDKit 3D + +154161 0 0 0 0 0 0 0 0999 V2000 + 6.0013 1.6207 1.4997 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0543 0.7409 0.8511 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0112 1.5625 0.0522 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0424 2.2577 0.8609 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5571 3.2124 1.7907 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3857 3.8230 2.6066 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2239 2.9876 2.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0642 5.2677 2.1797 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9229 6.1945 2.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2232 5.4886 0.6667 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2283 4.7833 -0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6047 4.9819 0.1782 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4995 6.1425 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9353 6.8328 -1.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3346 4.2396 1.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2012 0.6436 -0.8906 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3035 1.4449 -1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0815 2.3357 -2.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0644 -0.1687 -1.7015 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8537 -1.0576 -0.9009 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0076 -1.8616 -0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4096 -3.2479 -0.0287 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0839 -3.7730 1.3752 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.2835 -3.7250 2.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6017 -5.2154 1.3440 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3014 -5.6426 2.6853 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3905 -5.3673 0.4009 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2239 -5.0166 1.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0610 -5.8288 0.8769 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3831 -5.6809 -0.5920 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3150 -6.6442 -1.4096 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8721 -5.9539 -0.7368 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.2491 -5.9032 -2.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6772 -4.9556 0.1161 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9451 -3.8239 -0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2798 -3.3035 -0.5811 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.6150 -2.5026 -1.8482 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.6868 -3.3952 -2.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9537 -1.8039 -1.6254 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.4831 -1.2617 -2.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8345 -0.7862 -0.4675 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.6070 0.5120 -1.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1699 1.6294 -0.2734 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.9522 2.8347 -1.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.0105 2.8843 -2.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9168 4.1731 -0.4993 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.7047 5.2432 -1.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8535 4.0774 0.6013 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.5624 3.6360 0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7609 4.6392 -0.4740 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6355 3.9316 -1.2415 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1703 3.3328 -2.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5911 4.9673 -1.6399 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3705 4.3906 -2.5329 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0534 5.5683 -0.3756 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7868 5.5324 0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1953 5.6650 0.5431 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5640 7.1154 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9798 7.2659 0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3564 3.1893 1.5888 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5493 1.8262 1.1563 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.4744 1.3021 2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8423 -0.0586 2.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7317 -1.0618 0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4283 -2.4316 0.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.4339 -3.0119 1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6856 -3.2982 1.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0036 -4.4943 1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0590 -5.4015 1.8656 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.7850 -6.5839 2.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8679 -7.4203 3.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4290 -4.5296 -0.7478 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7021 -4.0266 -1.1556 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.5836 -5.1181 -1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7562 -4.5595 -2.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8432 -0.2282 -0.0583 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.6619 -1.0777 0.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0510 -1.0903 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3241 -2.1204 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9221 -3.4316 -0.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3381 2.2575 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5633 0.1916 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5589 2.3002 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1892 2.6921 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6940 3.8571 3.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2327 2.5617 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0433 5.5082 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8405 5.8722 2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1480 6.5647 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4570 4.3378 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4891 5.7716 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6578 6.8572 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8584 6.1989 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5271 0.0017 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5684 2.0320 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7645 0.7767 -2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6359 1.7498 -3.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4075 -1.6852 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4873 -3.2871 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3543 -3.1300 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0884 -4.2787 2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4263 -5.8570 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3683 -5.3729 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3389 -6.4174 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3607 -6.8644 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1338 -4.6898 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1015 -6.5647 -2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0751 -6.9795 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5228 -4.9731 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6123 -5.4406 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9554 -4.1683 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8214 -1.7857 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6414 -3.5260 -3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6836 -2.5706 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7338 -0.9010 -3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7854 -0.8029 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2496 1.4530 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0302 2.6954 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7303 3.5927 -2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9003 4.3643 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3628 6.0091 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7640 5.0494 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3860 5.1387 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1961 3.1131 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4033 3.1811 -3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0901 5.7582 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0948 4.0499 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3386 6.6036 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6488 5.4688 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0882 7.4325 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2128 7.7882 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1622 8.2185 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5832 1.3191 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9829 1.4689 3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3949 1.8949 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4962 -0.2011 2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4671 -2.3838 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0546 -3.9509 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6051 -2.3103 2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3674 -3.1951 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5837 -4.8422 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3329 -7.1946 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5173 -6.1999 3.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3839 -8.0778 3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4796 -3.3144 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8871 -5.8978 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0213 -5.6248 -2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4885 -4.5990 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4698 0.3741 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5811 -1.3943 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4048 -0.0922 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3918 -2.1498 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7640 -1.8800 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4307 -3.3142 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 12 15 1 0 + 3 16 1 0 + 16 17 1 0 + 17 18 1 0 + 16 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 23 25 1 0 + 25 26 1 0 + 25 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 30 32 1 0 + 32 33 1 0 + 32 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 37 39 1 0 + 39 40 1 0 + 39 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 44 46 1 0 + 46 47 1 0 + 46 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 51 53 1 0 + 53 54 1 0 + 53 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 48 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 41 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 34 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 27 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 20 76 1 0 + 76 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 1 0 + 76 2 1 0 + 15 5 1 0 + 55 11 1 0 + 73 22 1 0 + 69 29 1 0 + 65 36 1 0 + 61 43 1 0 + 57 50 1 0 + 1 81 1 0 + 2 82 1 1 + 3 83 1 6 + 5 84 1 1 + 6 85 1 1 + 7 86 1 0 + 8 87 1 1 + 9 88 1 0 + 10 89 1 1 + 12 90 1 6 + 13 91 1 0 + 13 92 1 0 + 14 93 1 0 + 16 94 1 1 + 17 95 1 0 + 17 96 1 0 + 18 97 1 0 + 20 98 1 6 + 22 99 1 6 + 23100 1 1 + 24101 1 0 + 25102 1 6 + 26103 1 0 + 27104 1 6 + 29105 1 1 + 30106 1 6 + 31107 1 0 + 32108 1 1 + 33109 1 0 + 34110 1 1 + 36111 1 1 + 37112 1 6 + 38113 1 0 + 39114 1 1 + 40115 1 0 + 41116 1 1 + 43117 1 1 + 44118 1 6 + 45119 1 0 + 46120 1 1 + 47121 1 0 + 48122 1 1 + 50123 1 6 + 51124 1 1 + 52125 1 0 + 53126 1 6 + 54127 1 0 + 55128 1 6 + 57129 1 1 + 58130 1 0 + 58131 1 0 + 59132 1 0 + 61133 1 6 + 62134 1 0 + 62135 1 0 + 63136 1 0 + 65137 1 1 + 66138 1 0 + 66139 1 0 + 67140 1 0 + 69141 1 1 + 70142 1 0 + 70143 1 0 + 71144 1 0 + 73145 1 6 + 74146 1 0 + 74147 1 0 + 75148 1 0 + 76149 1 6 + 78150 1 0 + 78151 1 0 + 79152 1 0 + 79153 1 0 + 80154 1 0 +M END diff --git a/structures_3d/PFWZILRDDYOYGO-XAOQANGPSA-N.xyz b/structures_3d/PFWZILRDDYOYGO-XAOQANGPSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..22861ee0d5cf1a85207665ba82871a4e88f1d51c --- /dev/null +++ b/structures_3d/PFWZILRDDYOYGO-XAOQANGPSA-N.xyz @@ -0,0 +1,156 @@ +154 + +O 6.001338 1.620707 1.499681 +C 5.054286 0.740932 0.851073 +C 4.011181 1.562541 0.052189 +O 3.042375 2.257680 0.860886 +C 3.557146 3.212429 1.790652 +C 2.385690 3.823021 2.606602 +O 1.223894 2.987644 2.559078 +C 2.064187 5.267670 2.179739 +O 2.922924 6.194501 2.871758 +C 2.223220 5.488596 0.666750 +O 1.228303 4.783344 -0.098808 +C 3.604709 4.981874 0.178243 +C 4.499461 6.142454 -0.281130 +O 3.935338 6.832813 -1.389175 +O 4.334570 4.239555 1.169131 +C 3.201171 0.643609 -0.890604 +C 2.303472 1.444866 -1.840118 +O 3.081467 2.335684 -2.646785 +O 4.064364 -0.168714 -1.701498 +C 4.853661 -1.057612 -0.900905 +O 4.007609 -1.861612 -0.072162 +C 4.409616 -3.247934 -0.028720 +C 4.083929 -3.773005 1.375193 +O 5.283493 -3.724972 2.172657 +C 3.601663 -5.215365 1.344008 +O 3.301385 -5.642609 2.685321 +C 2.390486 -5.367286 0.400871 +O 1.223929 -5.016586 1.168159 +C 0.061021 -5.828756 0.876910 +C -0.383081 -5.680945 -0.591956 +O 0.314982 -6.644240 -1.409565 +C -1.872101 -5.953943 -0.736755 +O -2.249068 -5.903225 -2.125828 +C -2.677194 -4.955636 0.116107 +O -2.945092 -3.823931 -0.724029 +C -4.279751 -3.303500 -0.581054 +C -4.615000 -2.502554 -1.848151 +O -4.686839 -3.395173 -2.977675 +C -5.953742 -1.803933 -1.625378 +O -6.483143 -1.261700 -2.834667 +C -5.834486 -0.786199 -0.467464 +O -5.606974 0.511976 -1.011306 +C -6.169854 1.629378 -0.273423 +C -5.952211 2.834684 -1.221207 +O -7.010495 2.884324 -2.207095 +C -5.916782 4.173076 -0.499336 +O -5.704679 5.243232 -1.434554 +C -4.853466 4.077421 0.601299 +O -3.562400 3.635951 0.176035 +C -2.760891 4.639227 -0.474047 +C -1.635500 3.931602 -1.241531 +O -2.170276 3.332804 -2.436370 +C -0.591051 4.967333 -1.639898 +O 0.370463 4.390608 -2.532866 +C 0.053377 5.568275 -0.375602 +O -0.786793 5.532410 0.770592 +C -2.195326 5.664982 0.543147 +C -2.563977 7.115371 0.180023 +O -3.979812 7.265924 0.035251 +O -5.356436 3.189302 1.588791 +C -5.549342 1.826248 1.156335 +C -6.474365 1.302088 2.281684 +O -6.842300 -0.058637 2.219386 +O -4.731746 -1.061789 0.397369 +C -4.428318 -2.431589 0.687017 +C -5.433897 -3.011900 1.691896 +O -6.685598 -3.298221 1.070606 +O -2.003619 -4.494325 1.282350 +C -1.059019 -5.401497 1.865632 +C -1.784987 -6.583888 2.535263 +O -0.867870 -7.420255 3.222495 +O 2.429037 -4.529618 -0.747829 +C 3.702075 -4.026558 -1.155585 +C 4.583596 -5.118112 -1.787477 +O 5.756216 -4.559463 -2.376278 +C 5.843249 -0.228176 -0.058269 +O 6.661860 -1.077705 0.764801 +C 8.051004 -1.090311 0.427034 +C 8.324142 -2.120383 -0.671461 +O 7.922115 -3.431637 -0.256038 +H 6.338083 2.257456 0.846635 +H 4.563317 0.191596 1.664639 +H 4.558901 2.300231 -0.546326 +H 4.189224 2.692147 2.517274 +H 2.693996 3.857081 3.659511 +H 1.232672 2.561686 1.679595 +H 1.043311 5.508233 2.484264 +H 3.840454 5.872196 2.792030 +H 2.147967 6.564742 0.455859 +H 3.456951 4.337752 -0.696552 +H 5.489119 5.771612 -0.571112 +H 4.657798 6.857222 0.532594 +H 3.858363 6.198918 -2.125534 +H 2.527105 0.001726 -0.305936 +H 1.568390 2.031954 -1.286448 +H 1.764493 0.776674 -2.520955 +H 3.635892 1.749808 -3.198848 +H 5.407514 -1.685166 -1.607168 +H 5.487259 -3.287140 -0.172416 +H 3.354319 -3.130040 1.883523 +H 5.088429 -4.278711 2.962301 +H 4.426319 -5.856950 1.012918 +H 2.368328 -5.372882 2.832387 +H 2.338869 -6.417351 0.088353 +H 0.360699 -6.864436 1.084271 +H -0.133786 -4.689788 -0.992406 +H -0.101536 -6.564705 -2.294287 +H -2.075097 -6.979466 -0.414058 +H -2.522823 -4.973108 -2.295151 +H -3.612326 -5.440590 0.419017 +H -4.955369 -4.168349 -0.554845 +H -3.821434 -1.785737 -2.089217 +H -5.641351 -3.525958 -3.183828 +H -6.683604 -2.570553 -1.337043 +H -5.733803 -0.900985 -3.350327 +H -6.785440 -0.802908 0.067044 +H -7.249627 1.452991 -0.189276 +H -5.030193 2.695389 -1.801850 +H -6.730320 3.592650 -2.818506 +H -6.900306 4.364346 -0.048998 +H -5.362757 6.009067 -0.931929 +H -4.763971 5.049361 1.093075 +H -3.386018 5.138716 -1.217035 +H -1.196069 3.113053 -0.658810 +H -1.403324 3.181114 -3.023218 +H -1.090110 5.758156 -2.212491 +H 1.094829 4.049910 -1.967544 +H 0.338584 6.603628 -0.594695 +H -2.648776 5.468760 1.522742 +H -2.088198 7.432490 -0.752355 +H -2.212787 7.788159 0.968884 +H -4.162150 8.218460 0.148295 +H -4.583166 1.319145 1.212609 +H -5.982944 1.468942 3.247990 +H -7.394906 1.894914 2.300114 +H -7.496218 -0.201061 2.922655 +H -3.467073 -2.383753 1.209153 +H -5.054583 -3.950910 2.110307 +H -5.605052 -2.310254 2.514593 +H -7.367442 -3.195075 1.758341 +H -0.583694 -4.842231 2.680273 +H -2.332945 -7.194565 1.813156 +H -2.517331 -6.199938 3.256394 +H -1.383859 -8.077829 3.723007 +H 3.479559 -3.314401 -1.962582 +H 4.887092 -5.897826 -1.084811 +H 4.021332 -5.624837 -2.580296 +H 6.488516 -4.599030 -1.730266 +H 6.469819 0.374069 -0.732018 +H 8.581062 -1.394307 1.338317 +H 8.404830 -0.092185 0.150782 +H 9.391844 -2.149786 -0.914440 +H 7.763981 -1.880037 -1.578925 +H 7.430651 -3.314153 0.583052 diff --git a/structures_3d/PGSADBUBUOPOJS-UHFFFAOYSA-N.pdb b/structures_3d/PGSADBUBUOPOJS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..15a1b985c6e0cab93f0be8f51a2e373f6a9ad337 --- /dev/null +++ b/structures_3d/PGSADBUBUOPOJS-UHFFFAOYSA-N.pdb @@ -0,0 +1,58 @@ +HETATM 1 C1 UNL 1 -5.240 0.177 2.575 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.965 -0.207 1.904 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.026 0.734 1.523 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.861 0.317 0.904 1.00 0.00 C +HETATM 5 N1 UNL 1 -0.910 1.189 0.510 1.00 0.00 N +HETATM 6 C5 UNL 1 0.229 0.805 -0.093 1.00 0.00 C +HETATM 7 C6 UNL 1 0.434 -0.541 -0.318 1.00 0.00 C +HETATM 8 C7 UNL 1 1.585 -0.992 -0.933 1.00 0.00 C +HETATM 9 C8 UNL 1 2.589 -0.114 -1.353 1.00 0.00 C +HETATM 10 C9 UNL 1 2.352 1.225 -1.113 1.00 0.00 C +HETATM 11 C10 UNL 1 1.207 1.691 -0.499 1.00 0.00 C +HETATM 12 N2 UNL 1 3.770 -0.591 -1.986 1.00 0.00 N +HETATM 13 C11 UNL 1 4.838 0.282 -2.438 1.00 0.00 C +HETATM 14 C12 UNL 1 3.920 -2.005 -2.190 1.00 0.00 C +HETATM 15 N3 UNL 1 -0.509 -1.420 0.071 1.00 0.00 N +HETATM 16 C13 UNL 1 -1.653 -1.044 0.675 1.00 0.00 C +HETATM 17 C14 UNL 1 -2.608 -1.970 1.067 1.00 0.00 C +HETATM 18 C15 UNL 1 -3.777 -1.567 1.686 1.00 0.00 C +HETATM 19 N4 UNL 1 -4.759 -2.511 2.089 1.00 0.00 N +HETATM 20 CL1 UNL 1 -2.250 2.373 -0.871 1.00 0.00 CL +HETATM 21 H1 UNL 1 -5.283 -0.231 3.614 1.00 0.00 H +HETATM 22 H2 UNL 1 -5.332 1.274 2.689 1.00 0.00 H +HETATM 23 H3 UNL 1 -6.123 -0.154 1.985 1.00 0.00 H +HETATM 24 H4 UNL 1 -3.201 1.798 1.707 1.00 0.00 H +HETATM 25 H5 UNL 1 1.690 -2.057 -1.083 1.00 0.00 H +HETATM 26 H6 UNL 1 3.078 1.962 -1.407 1.00 0.00 H +HETATM 27 H7 UNL 1 1.032 2.747 -0.315 1.00 0.00 H +HETATM 28 H8 UNL 1 5.659 0.379 -1.674 1.00 0.00 H +HETATM 29 H9 UNL 1 5.303 -0.197 -3.349 1.00 0.00 H +HETATM 30 H10 UNL 1 4.422 1.246 -2.764 1.00 0.00 H +HETATM 31 H11 UNL 1 3.287 -2.379 -3.028 1.00 0.00 H +HETATM 32 H12 UNL 1 3.648 -2.615 -1.304 1.00 0.00 H +HETATM 33 H13 UNL 1 4.963 -2.289 -2.463 1.00 0.00 H +HETATM 34 H14 UNL 1 -2.400 -3.031 0.865 1.00 0.00 H +HETATM 35 H15 UNL 1 -5.044 -3.318 1.483 1.00 0.00 H +HETATM 36 H16 UNL 1 -5.217 -2.397 3.030 1.00 0.00 H +HETATM 37 H17 UNL 1 -1.199 3.010 -0.271 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 3 18 +CONECT 3 4 24 +CONECT 4 5 5 16 +CONECT 5 6 +CONECT 6 7 11 11 +CONECT 7 8 8 15 +CONECT 8 9 25 +CONECT 9 10 10 12 +CONECT 10 11 26 +CONECT 11 27 +CONECT 12 13 14 +CONECT 13 28 29 30 +CONECT 14 31 32 33 +CONECT 15 16 16 +CONECT 16 17 +CONECT 17 18 18 34 +CONECT 18 19 +CONECT 19 35 36 +CONECT 20 37 +END diff --git a/structures_3d/PGSADBUBUOPOJS-UHFFFAOYSA-N.sdf b/structures_3d/PGSADBUBUOPOJS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..53646d88ce960631a51a056e5a88fdf0f3f74350 --- /dev/null +++ b/structures_3d/PGSADBUBUOPOJS-UHFFFAOYSA-N.sdf @@ -0,0 +1,80 @@ + + RDKit 3D + + 37 38 0 0 0 0 0 0 0 0999 V2000 + -5.2399 0.1767 2.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9652 -0.2067 1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0261 0.7342 1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8609 0.3175 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9105 1.1885 0.5099 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2293 0.8049 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4338 -0.5414 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5854 -0.9916 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5891 -0.1136 -1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3522 1.2253 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2065 1.6914 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7703 -0.5905 -1.9856 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8377 0.2817 -2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9198 -2.0047 -2.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5086 -1.4199 0.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6530 -1.0442 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6081 -1.9702 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7769 -1.5673 1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7586 -2.5115 2.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2505 2.3732 -0.8707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2831 -0.2311 3.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3323 1.2742 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1228 -0.1538 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2014 1.7975 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6895 -2.0565 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0778 1.9618 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0316 2.7469 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6587 0.3794 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3029 -0.1970 -3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4217 1.2455 -2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2868 -2.3789 -3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6482 -2.6146 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9628 -2.2890 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3995 -3.0306 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0436 -3.3176 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2165 -2.3967 3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1987 3.0102 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 7 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 2 1 0 + 16 4 1 0 + 11 6 2 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 3 24 1 0 + 8 25 1 0 + 10 26 1 0 + 11 27 1 0 + 13 28 1 0 + 13 29 1 0 + 13 30 1 0 + 14 31 1 0 + 14 32 1 0 + 14 33 1 0 + 17 34 1 0 + 19 35 1 0 + 19 36 1 0 + 20 37 1 0 +M END diff --git a/structures_3d/PGSADBUBUOPOJS-UHFFFAOYSA-N.xyz b/structures_3d/PGSADBUBUOPOJS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7fd1b0ec06280e37ad3391651d2117caf9e91ec3 --- /dev/null +++ b/structures_3d/PGSADBUBUOPOJS-UHFFFAOYSA-N.xyz @@ -0,0 +1,39 @@ +37 + +C -5.239905 0.176679 2.574658 +C -3.965236 -0.206711 1.904320 +C -3.026051 0.734208 1.522504 +C -1.860921 0.317473 0.903754 +N -0.910482 1.188544 0.509930 +C 0.229330 0.804906 -0.093180 +C 0.433768 -0.541360 -0.318354 +C 1.585351 -0.991602 -0.933464 +C 2.589137 -0.113616 -1.353280 +C 2.352186 1.225266 -1.112578 +C 1.206501 1.691424 -0.498949 +N 3.770343 -0.590528 -1.985650 +C 4.837679 0.281689 -2.437739 +C 3.919841 -2.004699 -2.189659 +N -0.508562 -1.419859 0.070754 +C -1.653017 -1.044167 0.675446 +C -2.608113 -1.970236 1.066549 +C -3.776907 -1.567334 1.685857 +N -4.758648 -2.511479 2.088573 +Cl -2.250478 2.373158 -0.870673 +H -5.283081 -0.231104 3.614152 +H -5.332330 1.274224 2.688612 +H -6.122770 -0.153838 1.984939 +H -3.201361 1.797534 1.707252 +H 1.689512 -2.056512 -1.082892 +H 3.077772 1.961803 -1.406711 +H 1.031556 2.746899 -0.315111 +H 5.658651 0.379438 -1.673913 +H 5.302883 -0.196995 -3.348666 +H 4.421674 1.245532 -2.764096 +H 3.286792 -2.378899 -3.028446 +H 3.648229 -2.614576 -1.303727 +H 4.962766 -2.288963 -2.462741 +H -2.399512 -3.030647 0.865476 +H -5.043579 -3.317607 1.483488 +H -5.216518 -2.396712 3.029547 +H -1.198686 3.010175 -0.271387 diff --git a/structures_3d/PHIQHXFUZVPYII-ZCFIWIBFSA-N.pdb b/structures_3d/PHIQHXFUZVPYII-ZCFIWIBFSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fe825cd781dcf80360b233ab722740aec00b7fcb --- /dev/null +++ b/structures_3d/PHIQHXFUZVPYII-ZCFIWIBFSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -1.894 -0.052 -1.111 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.111 0.283 0.142 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -0.399 1.622 -0.037 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.071 0.430 1.313 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.117 -0.846 0.511 1.00 0.00 C +HETATM 6 C5 UNL 1 1.008 -1.226 -0.501 1.00 0.00 C +HETATM 7 C6 UNL 1 2.419 -1.079 0.069 1.00 0.00 C +HETATM 8 C7 UNL 1 2.527 0.383 0.443 1.00 0.00 C +HETATM 9 O1 UNL 1 2.404 0.637 1.669 1.00 0.00 O +HETATM 10 O2 UNL 1 2.554 1.165 -0.549 1.00 0.00 O1- +HETATM 11 O3 UNL 1 0.901 -0.607 -1.785 1.00 0.00 O +HETATM 12 H1 UNL 1 -1.268 0.059 -1.996 1.00 0.00 H +HETATM 13 H2 UNL 1 -2.732 0.650 -1.189 1.00 0.00 H +HETATM 14 H3 UNL 1 -2.274 -1.074 -1.025 1.00 0.00 H +HETATM 15 H4 UNL 1 0.205 1.823 0.850 1.00 0.00 H +HETATM 16 H5 UNL 1 0.182 1.609 -0.956 1.00 0.00 H +HETATM 17 H6 UNL 1 -1.167 2.398 -0.132 1.00 0.00 H +HETATM 18 H7 UNL 1 -2.596 -0.520 1.454 1.00 0.00 H +HETATM 19 H8 UNL 1 -2.788 1.224 1.084 1.00 0.00 H +HETATM 20 H9 UNL 1 -1.498 0.688 2.209 1.00 0.00 H +HETATM 21 H10 UNL 1 0.276 -0.624 1.508 1.00 0.00 H +HETATM 22 H11 UNL 1 -0.743 -1.738 0.647 1.00 0.00 H +HETATM 23 H12 UNL 1 0.882 -2.297 -0.703 1.00 0.00 H +HETATM 24 H13 UNL 1 2.563 -1.721 0.945 1.00 0.00 H +HETATM 25 H14 UNL 1 3.182 -1.324 -0.677 1.00 0.00 H +HETATM 26 H15 UNL 1 1.554 0.139 -1.775 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 4 5 +CONECT 3 15 16 17 +CONECT 4 18 19 20 +CONECT 5 6 21 22 +CONECT 6 7 11 23 +CONECT 7 8 24 25 +CONECT 8 9 9 10 +CONECT 11 26 +END diff --git a/structures_3d/PHIQHXFUZVPYII-ZCFIWIBFSA-N.sdf b/structures_3d/PHIQHXFUZVPYII-ZCFIWIBFSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..87f64677e255eb64980d048129ea04bb9c659354 --- /dev/null +++ b/structures_3d/PHIQHXFUZVPYII-ZCFIWIBFSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 25 0 0 0 0 0 0 0 0999 V2000 + -1.8942 -0.0517 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1115 0.2827 0.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3989 1.6225 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0710 0.4299 1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1166 -0.8456 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0078 -1.2260 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4192 -1.0792 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5271 0.3834 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4037 0.6368 1.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5536 1.1655 -0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9014 -0.6075 -1.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2680 0.0587 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7315 0.6497 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2735 -1.0739 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2049 1.8227 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1824 1.6088 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1672 2.3975 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5961 -0.5199 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7884 1.2240 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4977 0.6875 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2765 -0.6244 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7434 -1.7382 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8821 -2.2974 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5627 -1.7206 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1823 -1.3237 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5544 0.1385 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 6 11 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 3 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 6 23 1 0 + 7 24 1 0 + 7 25 1 0 + 11 26 1 0 +M CHG 2 2 1 10 -1 +M END diff --git a/structures_3d/PHIQHXFUZVPYII-ZCFIWIBFSA-N.xyz b/structures_3d/PHIQHXFUZVPYII-ZCFIWIBFSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e025d12f87e7e8e3c5bf56d169e4f5ab101a4f4a --- /dev/null +++ b/structures_3d/PHIQHXFUZVPYII-ZCFIWIBFSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -1.894205 -0.051675 -1.111303 +N -1.111488 0.282742 0.141549 +C -0.398893 1.622464 -0.036841 +C -2.070978 0.429888 1.313477 +C -0.116590 -0.845626 0.510630 +C 1.007767 -1.225993 -0.500865 +C 2.419163 -1.079238 0.069298 +C 2.527145 0.383383 0.443090 +O 2.403665 0.636778 1.668649 +O 2.553649 1.165456 -0.549433 +O 0.901385 -0.607461 -1.784941 +H -1.267980 0.058705 -1.996197 +H -2.731524 0.649677 -1.189062 +H -2.273550 -1.073893 -1.024723 +H 0.204873 1.822659 0.849554 +H 0.182393 1.608781 -0.956317 +H -1.167239 2.397540 -0.132453 +H -2.596120 -0.519888 1.453946 +H -2.788403 1.224022 1.084132 +H -1.497696 0.687545 2.209428 +H 0.276472 -0.624413 1.508463 +H -0.743354 -1.738207 0.646912 +H 0.882052 -2.297423 -0.703127 +H 2.562684 -1.720626 0.945151 +H 3.182334 -1.323741 -0.677362 +H 1.554440 0.138545 -1.774974 diff --git a/structures_3d/PJGSXYOJTGTZAV-UHFFFAOYSA-N.pdb b/structures_3d/PJGSXYOJTGTZAV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b241603cc0ab20dc00ee06a51583c39f420114e --- /dev/null +++ b/structures_3d/PJGSXYOJTGTZAV-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 2.133 -0.457 0.410 1.00 0.00 C +HETATM 2 C2 UNL 1 1.141 0.438 -0.294 1.00 0.00 C +HETATM 3 O1 UNL 1 1.548 1.359 -1.006 1.00 0.00 O +HETATM 4 C3 UNL 1 -0.363 0.150 -0.118 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.177 1.358 -0.612 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.734 -1.080 -0.955 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.700 -0.094 1.359 1.00 0.00 C +HETATM 8 H1 UNL 1 2.110 -0.265 1.485 1.00 0.00 H +HETATM 9 H2 UNL 1 1.913 -1.507 0.206 1.00 0.00 H +HETATM 10 H3 UNL 1 3.140 -0.244 0.040 1.00 0.00 H +HETATM 11 H4 UNL 1 -2.253 1.191 -0.488 1.00 0.00 H +HETATM 12 H5 UNL 1 -0.994 1.556 -1.675 1.00 0.00 H +HETATM 13 H6 UNL 1 -0.911 2.266 -0.060 1.00 0.00 H +HETATM 14 H7 UNL 1 -1.812 -1.276 -0.917 1.00 0.00 H +HETATM 15 H8 UNL 1 -0.223 -1.981 -0.599 1.00 0.00 H +HETATM 16 H9 UNL 1 -0.454 -0.941 -2.006 1.00 0.00 H +HETATM 17 H10 UNL 1 -0.222 -1.003 1.740 1.00 0.00 H +HETATM 18 H11 UNL 1 -0.363 0.741 1.984 1.00 0.00 H +HETATM 19 H12 UNL 1 -1.780 -0.210 1.505 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 3 4 +CONECT 4 5 6 7 +CONECT 5 11 12 13 +CONECT 6 14 15 16 +CONECT 7 17 18 19 +END diff --git a/structures_3d/PJGSXYOJTGTZAV-UHFFFAOYSA-N.sdf b/structures_3d/PJGSXYOJTGTZAV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2874db965434607ae94aa051e31fbe95bed9710d --- /dev/null +++ b/structures_3d/PJGSXYOJTGTZAV-UHFFFAOYSA-N.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 19 18 0 0 0 0 0 0 0 0999 V2000 + 2.1329 -0.4575 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1407 0.4375 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5481 1.3590 -1.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3628 0.1497 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1769 1.3579 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7342 -1.0802 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7004 -0.0940 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1104 -0.2648 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9132 -1.5072 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1401 -0.2437 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2528 1.1915 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9937 1.5557 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9111 2.2664 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8117 -1.2756 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2230 -1.9812 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4536 -0.9415 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2223 -1.0033 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3626 0.7408 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7804 -0.2095 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 5 11 1 0 + 5 12 1 0 + 5 13 1 0 + 6 14 1 0 + 6 15 1 0 + 6 16 1 0 + 7 17 1 0 + 7 18 1 0 + 7 19 1 0 +M END diff --git a/structures_3d/PJGSXYOJTGTZAV-UHFFFAOYSA-N.xyz b/structures_3d/PJGSXYOJTGTZAV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ebb7db2dc028a4e904f07b7abbcb3e34df196720 --- /dev/null +++ b/structures_3d/PJGSXYOJTGTZAV-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C 2.132885 -0.457470 0.410064 +C 1.140702 0.437534 -0.294411 +O 1.548103 1.359027 -1.005637 +C -0.362844 0.149744 -0.117528 +C -1.176902 1.357856 -0.612393 +C -0.734159 -1.080152 -0.955068 +C -0.700432 -0.094035 1.358988 +H 2.110447 -0.264834 1.484991 +H 1.913224 -1.507249 0.206257 +H 3.140126 -0.243741 0.039857 +H -2.252838 1.191469 -0.487619 +H -0.993727 1.555663 -1.674946 +H -0.911091 2.266368 -0.059546 +H -1.811681 -1.275581 -0.916547 +H -0.222967 -1.981165 -0.599459 +H -0.453614 -0.941458 -2.005558 +H -0.222319 -1.003271 1.739718 +H -0.362557 0.740841 1.983515 +H -1.780355 -0.209544 1.505323 diff --git a/structures_3d/PJHNNBQTDVFZCJ-UHFFFAOYSA-N.pdb b/structures_3d/PJHNNBQTDVFZCJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f98cb7a1ad1e1ca4bbf5966191e786a3a9ed1f4 --- /dev/null +++ b/structures_3d/PJHNNBQTDVFZCJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,208 @@ +HETATM 1 O1 UNL 1 0.620 -3.078 1.925 1.00 0.00 O +HETATM 2 C1 UNL 1 0.789 -2.410 0.909 1.00 0.00 C +HETATM 3 N1 UNL 1 0.291 -1.132 0.782 1.00 0.00 N +HETATM 4 C2 UNL 1 0.002 -0.326 1.959 1.00 0.00 C +HETATM 5 C3 UNL 1 -1.374 -0.509 2.616 1.00 0.00 C +HETATM 6 O2 UNL 1 -1.744 0.217 3.536 1.00 0.00 O +HETATM 7 N2 UNL 1 -2.165 -1.512 2.096 1.00 0.00 N +HETATM 8 C4 UNL 1 -3.397 -1.881 2.786 1.00 0.00 C +HETATM 9 C5 UNL 1 -4.561 -0.902 2.557 1.00 0.00 C +HETATM 10 O3 UNL 1 -5.625 -0.966 3.174 1.00 0.00 O +HETATM 11 N3 UNL 1 -4.369 -0.012 1.524 1.00 0.00 N +HETATM 12 C6 UNL 1 -5.323 1.024 1.216 1.00 0.00 C +HETATM 13 C7 UNL 1 -6.506 0.427 0.453 1.00 0.00 C +HETATM 14 O4 UNL 1 -6.463 0.180 -0.750 1.00 0.00 O +HETATM 15 N4 UNL 1 -7.584 0.117 1.268 1.00 0.00 N +HETATM 16 C8 UNL 1 -8.753 -0.573 0.689 1.00 0.00 C +HETATM 17 C9 UNL 1 -9.513 0.398 -0.255 1.00 0.00 C +HETATM 18 O5 UNL 1 -10.232 0.027 -1.179 1.00 0.00 O +HETATM 19 N5 UNL 1 -9.428 1.729 0.110 1.00 0.00 N +HETATM 20 C10 UNL 1 -10.260 2.724 -0.517 1.00 0.00 C +HETATM 21 C11 UNL 1 -11.559 2.831 0.284 1.00 0.00 C +HETATM 22 O6 UNL 1 -11.560 3.114 1.481 1.00 0.00 O +HETATM 23 N6 UNL 1 -12.703 2.555 -0.439 1.00 0.00 N +HETATM 24 C12 UNL 1 -13.988 2.434 0.238 1.00 0.00 C +HETATM 25 C13 UNL 1 -15.151 3.015 -0.568 1.00 0.00 C +HETATM 26 O7 UNL 1 -16.329 2.867 -0.237 1.00 0.00 O +HETATM 27 N7 UNL 1 -14.787 3.734 -1.682 1.00 0.00 N +HETATM 28 C14 UNL 1 -15.733 4.537 -2.439 1.00 0.00 C +HETATM 29 C15 UNL 1 -16.608 3.752 -3.421 1.00 0.00 C +HETATM 30 O8 UNL 1 -17.044 4.244 -4.459 1.00 0.00 O +HETATM 31 N8 UNL 1 -17.000 2.503 -3.032 1.00 0.00 N +HETATM 32 C16 UNL 1 -9.691 -1.027 1.819 1.00 0.00 C +HETATM 33 C17 UNL 1 -10.867 -1.845 1.377 1.00 0.00 C +HETATM 34 C18 UNL 1 -10.827 -3.013 0.640 1.00 0.00 C +HETATM 35 N9 UNL 1 -12.111 -3.439 0.434 1.00 0.00 N +HETATM 36 C19 UNL 1 -13.000 -2.587 1.049 1.00 0.00 C +HETATM 37 C20 UNL 1 -12.249 -1.577 1.651 1.00 0.00 C +HETATM 38 C21 UNL 1 -12.936 -0.570 2.363 1.00 0.00 C +HETATM 39 C22 UNL 1 -14.335 -0.613 2.446 1.00 0.00 C +HETATM 40 C23 UNL 1 -15.052 -1.630 1.825 1.00 0.00 C +HETATM 41 C24 UNL 1 -14.398 -2.640 1.112 1.00 0.00 C +HETATM 42 C25 UNL 1 1.498 -2.960 -0.338 1.00 0.00 C +HETATM 43 N10 UNL 1 2.709 -2.225 -0.674 1.00 0.00 N +HETATM 44 C26 UNL 1 2.659 -1.038 -1.372 1.00 0.00 C +HETATM 45 O9 UNL 1 1.616 -0.392 -1.478 1.00 0.00 O +HETATM 46 C27 UNL 1 4.008 -0.503 -1.873 1.00 0.00 C +HETATM 47 N11 UNL 1 5.114 -1.454 -1.895 1.00 0.00 N +HETATM 48 C28 UNL 1 5.160 -2.409 -2.892 1.00 0.00 C +HETATM 49 O10 UNL 1 4.170 -2.694 -3.562 1.00 0.00 O +HETATM 50 C29 UNL 1 6.545 -3.003 -3.203 1.00 0.00 C +HETATM 51 N12 UNL 1 7.458 -3.213 -2.082 1.00 0.00 N +HETATM 52 C30 UNL 1 8.172 -2.150 -1.552 1.00 0.00 C +HETATM 53 O11 UNL 1 7.856 -0.979 -1.770 1.00 0.00 O +HETATM 54 C31 UNL 1 9.360 -2.553 -0.661 1.00 0.00 C +HETATM 55 C32 UNL 1 9.024 -2.243 0.802 1.00 0.00 C +HETATM 56 C33 UNL 1 10.092 -2.720 1.745 1.00 0.00 C +HETATM 57 C34 UNL 1 10.340 -4.032 2.106 1.00 0.00 C +HETATM 58 N13 UNL 1 11.412 -4.049 2.956 1.00 0.00 N +HETATM 59 C35 UNL 1 11.874 -2.770 3.170 1.00 0.00 C +HETATM 60 C36 UNL 1 11.056 -1.913 2.430 1.00 0.00 C +HETATM 61 C37 UNL 1 11.312 -0.528 2.493 1.00 0.00 C +HETATM 62 C38 UNL 1 12.366 -0.053 3.281 1.00 0.00 C +HETATM 63 C39 UNL 1 13.167 -0.936 4.001 1.00 0.00 C +HETATM 64 C40 UNL 1 12.935 -2.314 3.961 1.00 0.00 C +HETATM 65 N14 UNL 1 10.551 -1.850 -1.126 1.00 0.00 N +HETATM 66 C41 UNL 1 11.274 -2.344 -2.190 1.00 0.00 C +HETATM 67 O12 UNL 1 10.926 -3.351 -2.808 1.00 0.00 O +HETATM 68 C42 UNL 1 12.511 -1.525 -2.581 1.00 0.00 C +HETATM 69 N15 UNL 1 12.935 -0.617 -1.527 1.00 0.00 N +HETATM 70 C43 UNL 1 13.043 0.739 -1.733 1.00 0.00 C +HETATM 71 O13 UNL 1 12.883 1.274 -2.832 1.00 0.00 O +HETATM 72 C44 UNL 1 13.389 1.543 -0.473 1.00 0.00 C +HETATM 73 N16 UNL 1 12.723 2.825 -0.564 1.00 0.00 N +HETATM 74 C45 UNL 1 11.356 2.883 -0.381 1.00 0.00 C +HETATM 75 O14 UNL 1 10.716 1.974 0.136 1.00 0.00 O +HETATM 76 C46 UNL 1 10.724 4.209 -0.807 1.00 0.00 C +HETATM 77 N17 UNL 1 11.444 4.804 -1.928 1.00 0.00 N +HETATM 78 C47 UNL 1 11.775 6.140 -1.943 1.00 0.00 C +HETATM 79 O15 UNL 1 11.606 6.892 -0.988 1.00 0.00 O +HETATM 80 C48 UNL 1 12.390 6.617 -3.232 1.00 0.00 C +HETATM 81 H1 UNL 1 0.594 -0.628 -0.055 1.00 0.00 H +HETATM 82 H2 UNL 1 0.070 0.719 1.643 1.00 0.00 H +HETATM 83 H3 UNL 1 0.766 -0.518 2.717 1.00 0.00 H +HETATM 84 H4 UNL 1 -1.633 -2.263 1.664 1.00 0.00 H +HETATM 85 H5 UNL 1 -3.197 -1.949 3.862 1.00 0.00 H +HETATM 86 H6 UNL 1 -3.703 -2.861 2.403 1.00 0.00 H +HETATM 87 H7 UNL 1 -3.503 -0.075 1.004 1.00 0.00 H +HETATM 88 H8 UNL 1 -4.838 1.783 0.594 1.00 0.00 H +HETATM 89 H9 UNL 1 -5.666 1.494 2.144 1.00 0.00 H +HETATM 90 H10 UNL 1 -7.276 -0.203 2.189 1.00 0.00 H +HETATM 91 H11 UNL 1 -8.389 -1.418 0.095 1.00 0.00 H +HETATM 92 H12 UNL 1 -9.021 1.937 1.017 1.00 0.00 H +HETATM 93 H13 UNL 1 -9.743 3.686 -0.476 1.00 0.00 H +HETATM 94 H14 UNL 1 -10.450 2.470 -1.563 1.00 0.00 H +HETATM 95 H15 UNL 1 -12.577 1.960 -1.257 1.00 0.00 H +HETATM 96 H16 UNL 1 -14.176 1.367 0.380 1.00 0.00 H +HETATM 97 H17 UNL 1 -13.964 2.942 1.208 1.00 0.00 H +HETATM 98 H18 UNL 1 -13.799 3.953 -1.771 1.00 0.00 H +HETATM 99 H19 UNL 1 -15.145 5.261 -3.011 1.00 0.00 H +HETATM 100 H20 UNL 1 -16.388 5.071 -1.743 1.00 0.00 H +HETATM 101 H21 UNL 1 -17.027 2.313 -2.033 1.00 0.00 H +HETATM 102 H22 UNL 1 -17.719 2.071 -3.595 1.00 0.00 H +HETATM 103 H23 UNL 1 -10.040 -0.147 2.377 1.00 0.00 H +HETATM 104 H24 UNL 1 -9.122 -1.626 2.545 1.00 0.00 H +HETATM 105 H25 UNL 1 -9.995 -3.572 0.230 1.00 0.00 H +HETATM 106 H26 UNL 1 -12.375 -4.262 -0.086 1.00 0.00 H +HETATM 107 H27 UNL 1 -12.392 0.237 2.847 1.00 0.00 H +HETATM 108 H28 UNL 1 -14.861 0.161 3.000 1.00 0.00 H +HETATM 109 H29 UNL 1 -16.138 -1.644 1.898 1.00 0.00 H +HETATM 110 H30 UNL 1 -14.960 -3.435 0.630 1.00 0.00 H +HETATM 111 H31 UNL 1 0.805 -2.941 -1.187 1.00 0.00 H +HETATM 112 H32 UNL 1 1.788 -3.996 -0.143 1.00 0.00 H +HETATM 113 H33 UNL 1 3.555 -2.763 -0.818 1.00 0.00 H +HETATM 114 H34 UNL 1 3.867 -0.111 -2.885 1.00 0.00 H +HETATM 115 H35 UNL 1 4.304 0.313 -1.209 1.00 0.00 H +HETATM 116 H36 UNL 1 6.029 -1.049 -1.689 1.00 0.00 H +HETATM 117 H37 UNL 1 6.380 -3.988 -3.651 1.00 0.00 H +HETATM 118 H38 UNL 1 7.033 -2.358 -3.942 1.00 0.00 H +HETATM 119 H39 UNL 1 7.995 -4.070 -2.150 1.00 0.00 H +HETATM 120 H40 UNL 1 9.541 -3.629 -0.769 1.00 0.00 H +HETATM 121 H41 UNL 1 8.076 -2.726 1.073 1.00 0.00 H +HETATM 122 H42 UNL 1 8.863 -1.166 0.936 1.00 0.00 H +HETATM 123 H43 UNL 1 9.848 -4.956 1.826 1.00 0.00 H +HETATM 124 H44 UNL 1 11.810 -4.878 3.379 1.00 0.00 H +HETATM 125 H45 UNL 1 10.688 0.176 1.949 1.00 0.00 H +HETATM 126 H46 UNL 1 12.550 1.018 3.337 1.00 0.00 H +HETATM 127 H47 UNL 1 13.977 -0.549 4.613 1.00 0.00 H +HETATM 128 H48 UNL 1 13.553 -2.999 4.535 1.00 0.00 H +HETATM 129 H49 UNL 1 10.616 -0.849 -0.944 1.00 0.00 H +HETATM 130 H50 UNL 1 13.338 -2.221 -2.750 1.00 0.00 H +HETATM 131 H51 UNL 1 12.292 -0.986 -3.505 1.00 0.00 H +HETATM 132 H52 UNL 1 12.965 -0.987 -0.582 1.00 0.00 H +HETATM 133 H53 UNL 1 13.069 1.021 0.431 1.00 0.00 H +HETATM 134 H54 UNL 1 14.469 1.712 -0.447 1.00 0.00 H +HETATM 135 H55 UNL 1 13.100 3.502 -1.221 1.00 0.00 H +HETATM 136 H56 UNL 1 9.703 4.017 -1.153 1.00 0.00 H +HETATM 137 H57 UNL 1 10.699 4.879 0.056 1.00 0.00 H +HETATM 138 H58 UNL 1 11.498 4.266 -2.786 1.00 0.00 H +HETATM 139 H59 UNL 1 11.763 7.409 -3.653 1.00 0.00 H +HETATM 140 H60 UNL 1 13.393 7.004 -3.030 1.00 0.00 H +HETATM 141 H61 UNL 1 12.472 5.812 -3.969 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 42 +CONECT 3 4 81 +CONECT 4 5 82 83 +CONECT 5 6 6 7 +CONECT 7 8 84 +CONECT 8 9 85 86 +CONECT 9 10 10 11 +CONECT 11 12 87 +CONECT 12 13 88 89 +CONECT 13 14 14 15 +CONECT 15 16 90 +CONECT 16 17 32 91 +CONECT 17 18 18 19 +CONECT 19 20 92 +CONECT 20 21 93 94 +CONECT 21 22 22 23 +CONECT 23 24 95 +CONECT 24 25 96 97 +CONECT 25 26 26 27 +CONECT 27 28 98 +CONECT 28 29 99 100 +CONECT 29 30 30 31 +CONECT 31 101 102 +CONECT 32 33 103 104 +CONECT 33 34 34 37 +CONECT 34 35 105 +CONECT 35 36 106 +CONECT 36 37 41 41 +CONECT 37 38 38 +CONECT 38 39 107 +CONECT 39 40 40 108 +CONECT 40 41 109 +CONECT 41 110 +CONECT 42 43 111 112 +CONECT 43 44 113 +CONECT 44 45 45 46 +CONECT 46 47 114 115 +CONECT 47 48 116 +CONECT 48 49 49 50 +CONECT 50 51 117 118 +CONECT 51 52 119 +CONECT 52 53 53 54 +CONECT 54 55 65 120 +CONECT 55 56 121 122 +CONECT 56 57 57 60 +CONECT 57 58 123 +CONECT 58 59 124 +CONECT 59 60 64 64 +CONECT 60 61 61 +CONECT 61 62 125 +CONECT 62 63 63 126 +CONECT 63 64 127 +CONECT 64 128 +CONECT 65 66 129 +CONECT 66 67 67 68 +CONECT 68 69 130 131 +CONECT 69 70 132 +CONECT 70 71 71 72 +CONECT 72 73 133 134 +CONECT 73 74 135 +CONECT 74 75 75 76 +CONECT 76 77 136 137 +CONECT 77 78 138 +CONECT 78 79 79 80 +CONECT 80 139 140 141 +END diff --git a/structures_3d/PJHNNBQTDVFZCJ-UHFFFAOYSA-N.sdf b/structures_3d/PJHNNBQTDVFZCJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8077e8f26e9fefbb832fd0007bbf1e146ce3546e --- /dev/null +++ b/structures_3d/PJHNNBQTDVFZCJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,290 @@ + + RDKit 3D + +141144 0 0 0 0 0 0 0 0999 V2000 + 0.6201 -3.0776 1.9252 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7894 -2.4098 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2909 -1.1315 0.7819 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0016 -0.3260 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3740 -0.5092 2.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7437 0.2173 3.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1653 -1.5119 2.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3970 -1.8808 2.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5609 -0.9016 2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6253 -0.9659 3.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3689 -0.0116 1.5242 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3226 1.0241 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5057 0.4268 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4631 0.1804 -0.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5840 0.1169 1.2677 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7535 -0.5729 0.6891 C 0 0 2 0 0 0 0 0 0 0 0 0 + -9.5135 0.3978 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2317 0.0266 -1.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4278 1.7295 0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2596 2.7242 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5585 2.8305 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5600 3.1141 1.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7026 2.5551 -0.4393 N 0 0 0 0 0 0 0 0 0 0 0 0 + -13.9879 2.4338 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.1506 3.0155 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.3286 2.8667 -0.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.7866 3.7337 -1.6817 N 0 0 0 0 0 0 0 0 0 0 0 0 + -15.7335 4.5366 -2.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.6078 3.7521 -3.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -17.0440 4.2439 -4.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 + -17.0003 2.5031 -3.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6908 -1.0267 1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8667 -1.8452 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8267 -3.0128 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1108 -3.4388 0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0001 -2.5871 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2490 -1.5774 1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9360 -0.5701 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.3348 -0.6133 2.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.0523 -1.6302 1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.3984 -2.6403 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4978 -2.9596 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7094 -2.2249 -0.6736 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6591 -1.0382 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6160 -0.3924 -1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0081 -0.5031 -1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1145 -1.4539 -1.8947 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1602 -2.4087 -2.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1698 -2.6937 -3.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5447 -3.0029 -3.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4582 -3.2129 -2.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1719 -2.1504 -1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8556 -0.9794 -1.7702 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3597 -2.5534 -0.6614 C 0 0 2 0 0 0 0 0 0 0 0 0 + 9.0240 -2.2427 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0919 -2.7199 1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3398 -4.0320 2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4123 -4.0490 2.9562 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8737 -2.7702 3.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0562 -1.9133 2.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3121 -0.5278 2.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3664 -0.0527 3.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1673 -0.9358 4.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9351 -2.3142 3.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5513 -1.8499 -1.1258 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2737 -2.3438 -2.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9257 -3.3506 -2.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5113 -1.5253 -2.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9347 -0.6167 -1.5273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0425 0.7387 -1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8832 1.2735 -2.8317 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3885 1.5433 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7228 2.8247 -0.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3563 2.8832 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7159 1.9740 0.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7236 4.2086 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4436 4.8040 -1.9283 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7751 6.1396 -1.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6063 6.8922 -0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3901 6.6171 -3.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5945 -0.6278 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0699 0.7192 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7661 -0.5182 2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6333 -2.2628 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1970 -1.9491 3.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7027 -2.8606 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5031 -0.0746 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8379 1.7827 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6660 1.4940 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2761 -0.2034 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3888 -1.4179 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0213 1.9366 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7426 3.6864 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4504 2.4695 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5772 1.9597 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.1755 1.3672 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.9641 2.9419 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7986 3.9527 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -15.1454 5.2608 -3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.3883 5.0712 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.0275 2.3127 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.7191 2.0706 -3.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0401 -0.1472 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1216 -1.6258 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9946 -3.5718 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3752 -4.2620 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3919 0.2373 2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.8606 0.1607 2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.1383 -1.6442 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.9601 -3.4350 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8054 -2.9409 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7880 -3.9959 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5551 -2.7628 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -0.1110 -2.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3043 0.3129 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0292 -1.0491 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3804 -3.9883 -3.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0326 -2.3584 -3.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9952 -4.0704 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5409 -3.6290 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0759 -2.7259 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8627 -1.1660 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8482 -4.9560 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8098 -4.8777 3.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6880 0.1760 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5504 1.0182 3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9774 -0.5491 4.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5528 -2.9989 4.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6158 -0.8495 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3384 -2.2208 -2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2924 -0.9860 -3.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9648 -0.9872 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0688 1.0207 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4687 1.7123 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0996 3.5022 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7027 4.0174 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6986 4.8794 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4979 4.2659 -2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7634 7.4094 -3.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3927 7.0035 -3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4722 5.8125 -3.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 25 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 29 31 1 0 + 16 32 1 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 2 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 2 0 + 44 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 48 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 2 0 + 52 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 2 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 2 0 + 61 62 1 0 + 62 63 2 0 + 63 64 1 0 + 54 65 1 0 + 65 66 1 0 + 66 67 2 0 + 66 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 2 0 + 70 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 2 0 + 74 76 1 0 + 76 77 1 0 + 77 78 1 0 + 78 79 2 0 + 78 80 1 0 + 37 33 1 0 + 60 56 1 0 + 41 36 2 0 + 64 59 2 0 + 3 81 1 0 + 4 82 1 0 + 4 83 1 0 + 7 84 1 0 + 8 85 1 0 + 8 86 1 0 + 11 87 1 0 + 12 88 1 0 + 12 89 1 0 + 15 90 1 0 + 16 91 1 6 + 19 92 1 0 + 20 93 1 0 + 20 94 1 0 + 23 95 1 0 + 24 96 1 0 + 24 97 1 0 + 27 98 1 0 + 28 99 1 0 + 28100 1 0 + 31101 1 0 + 31102 1 0 + 32103 1 0 + 32104 1 0 + 34105 1 0 + 35106 1 0 + 38107 1 0 + 39108 1 0 + 40109 1 0 + 41110 1 0 + 42111 1 0 + 42112 1 0 + 43113 1 0 + 46114 1 0 + 46115 1 0 + 47116 1 0 + 50117 1 0 + 50118 1 0 + 51119 1 0 + 54120 1 1 + 55121 1 0 + 55122 1 0 + 57123 1 0 + 58124 1 0 + 61125 1 0 + 62126 1 0 + 63127 1 0 + 64128 1 0 + 65129 1 0 + 68130 1 0 + 68131 1 0 + 69132 1 0 + 72133 1 0 + 72134 1 0 + 73135 1 0 + 76136 1 0 + 76137 1 0 + 77138 1 0 + 80139 1 0 + 80140 1 0 + 80141 1 0 +M END diff --git a/structures_3d/PJHNNBQTDVFZCJ-UHFFFAOYSA-N.xyz b/structures_3d/PJHNNBQTDVFZCJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3cb710224d9adaae719a193a1c2c0fabdbd34b09 --- /dev/null +++ b/structures_3d/PJHNNBQTDVFZCJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,143 @@ +141 + +O 0.620077 -3.077595 1.925172 +C 0.789440 -2.409756 0.909136 +N 0.290868 -1.131525 0.781875 +C 0.001609 -0.325964 1.958832 +C -1.374027 -0.509182 2.616291 +O -1.743744 0.217344 3.536301 +N -2.165349 -1.511896 2.095559 +C -3.397019 -1.880777 2.786275 +C -4.560851 -0.901606 2.556547 +O -5.625251 -0.965921 3.173708 +N -4.368894 -0.011631 1.524162 +C -5.322570 1.024149 1.216098 +C -6.505732 0.426814 0.453321 +O -6.463055 0.180413 -0.750004 +N -7.584046 0.116937 1.267659 +C -8.753495 -0.572925 0.689106 +C -9.513476 0.397828 -0.254585 +O -10.231741 0.026565 -1.178598 +N -9.427803 1.729457 0.110303 +C -10.259633 2.724162 -0.516522 +C -11.558547 2.830512 0.284103 +O -11.559960 3.114116 1.480588 +N -12.702616 2.555140 -0.439264 +C -13.987884 2.433756 0.238041 +C -15.150597 3.015457 -0.567656 +O -16.328564 2.866675 -0.236693 +N -14.786581 3.733710 -1.681697 +C -15.733480 4.536565 -2.438525 +C -16.607774 3.752117 -3.420550 +O -17.043997 4.243945 -4.458927 +N -17.000265 2.503073 -3.032287 +C -9.690837 -1.026728 1.819448 +C -10.866716 -1.845218 1.376511 +C -10.826678 -3.012837 0.639944 +N -12.110822 -3.438765 0.434187 +C -13.000059 -2.587110 1.048604 +C -12.249049 -1.577425 1.650943 +C -12.935951 -0.570053 2.363445 +C -14.334840 -0.613279 2.446407 +C -15.052272 -1.630174 1.824597 +C -14.398438 -2.640314 1.111909 +C 1.497800 -2.959564 -0.337578 +N 2.709449 -2.224933 -0.673602 +C 2.659103 -1.038192 -1.371903 +O 1.616046 -0.392393 -1.478368 +C 4.008140 -0.503127 -1.872657 +N 5.114487 -1.453864 -1.894697 +C 5.160159 -2.408681 -2.891706 +O 4.169784 -2.693676 -3.561526 +C 6.544666 -3.002898 -3.203441 +N 7.458222 -3.212863 -2.081941 +C 8.171928 -2.150388 -1.552173 +O 7.855584 -0.979413 -1.770240 +C 9.359653 -2.553400 -0.661382 +C 9.023978 -2.242651 0.801991 +C 10.091902 -2.719913 1.744799 +C 10.339795 -4.031992 2.105691 +N 11.412333 -4.048971 2.956182 +C 11.873699 -2.770237 3.170305 +C 11.056214 -1.913279 2.430484 +C 11.312079 -0.527777 2.493160 +C 12.366383 -0.052738 3.280614 +C 13.167284 -0.935847 4.000911 +C 12.935129 -2.314197 3.960998 +N 10.551261 -1.849948 -1.125803 +C 11.273730 -2.343810 -2.190295 +O 10.925654 -3.350602 -2.807997 +C 12.511289 -1.525336 -2.580906 +N 12.934670 -0.616675 -1.527277 +C 13.042541 0.738744 -1.733439 +O 12.883233 1.273509 -2.831662 +C 13.388504 1.543344 -0.473465 +N 12.722777 2.824686 -0.564038 +C 11.356264 2.883224 -0.380698 +O 10.715898 1.973971 0.136431 +C 10.723590 4.208573 -0.806715 +N 11.443552 4.803970 -1.928307 +C 11.775060 6.139646 -1.942844 +O 11.606293 6.892183 -0.988050 +C 12.390055 6.617073 -3.232486 +H 0.594475 -0.627796 -0.054514 +H 0.069854 0.719218 1.642884 +H 0.766065 -0.518167 2.716663 +H -1.633279 -2.262829 1.663709 +H -3.196951 -1.949127 3.861555 +H -3.702710 -2.860648 2.402919 +H -3.503119 -0.074644 1.004414 +H -4.837860 1.782698 0.594288 +H -5.666025 1.494004 2.144463 +H -7.276096 -0.203368 2.189380 +H -8.388805 -1.417929 0.094611 +H -9.021343 1.936562 1.016512 +H -9.742617 3.686434 -0.476092 +H -10.450421 2.469524 -1.562811 +H -12.577190 1.959715 -1.257193 +H -14.175515 1.367171 0.380229 +H -13.964054 2.941901 1.207601 +H -13.798591 3.952681 -1.770705 +H -15.145382 5.260831 -3.010887 +H -16.388286 5.071207 -1.742555 +H -17.027496 2.312724 -2.032917 +H -17.719060 2.070618 -3.595329 +H -10.040072 -0.147181 2.377177 +H -9.121579 -1.625827 2.544752 +H -9.994613 -3.571792 0.230331 +H -12.375183 -4.262050 -0.086296 +H -12.391897 0.237274 2.846620 +H -14.860595 0.160731 2.999596 +H -16.138294 -1.644185 1.897900 +H -14.960113 -3.435017 0.630380 +H 0.805350 -2.940894 -1.187209 +H 1.788043 -3.995869 -0.142562 +H 3.555092 -2.762753 -0.818283 +H 3.866900 -0.110986 -2.884716 +H 4.304330 0.312914 -1.209362 +H 6.029157 -1.049053 -1.689465 +H 6.380449 -3.988347 -3.650694 +H 7.032642 -2.358415 -3.941841 +H 7.995186 -4.070370 -2.150245 +H 9.540899 -3.628957 -0.769486 +H 8.075875 -2.725908 1.073405 +H 8.862676 -1.166042 0.935813 +H 9.848157 -4.955962 1.826177 +H 11.809831 -4.877679 3.378519 +H 10.688019 0.175972 1.948740 +H 12.550376 1.018175 3.337469 +H 13.977391 -0.549114 4.613140 +H 13.552813 -2.998887 4.534990 +H 10.615803 -0.849457 -0.944349 +H 13.338427 -2.220833 -2.749836 +H 12.292378 -0.986037 -3.505438 +H 12.964788 -0.987189 -0.582410 +H 13.068782 1.020721 0.431014 +H 14.468689 1.712348 -0.447359 +H 13.099608 3.502193 -1.221164 +H 9.702740 4.017386 -1.153374 +H 10.698583 4.879366 0.055507 +H 11.497874 4.265897 -2.786346 +H 11.763428 7.409418 -3.652698 +H 13.392679 7.003534 -3.030272 +H 12.472219 5.812488 -3.969320 diff --git a/structures_3d/PJJJBBJSCAKJQF-UHFFFAOYSA-N.pdb b/structures_3d/PJJJBBJSCAKJQF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3784d6b4376555a560389a8bb4e5c10707849e3b --- /dev/null +++ b/structures_3d/PJJJBBJSCAKJQF-UHFFFAOYSA-N.pdb @@ -0,0 +1,17 @@ +HETATM 1 C1 UNL 1 0.016 0.281 -0.059 1.00 0.00 C +HETATM 2 N1 UNL 1 -0.362 1.505 -0.193 1.00 0.00 N +HETATM 3 N2 UNL 1 1.374 -0.134 -0.263 1.00 0.00 N +HETATM 4 N3 UNL 1 -0.915 -0.735 0.304 1.00 0.00 N +HETATM 5 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 6 H1 UNL 1 -1.342 1.825 -0.050 1.00 0.00 H +HETATM 7 H2 UNL 1 1.682 -0.615 -1.136 1.00 0.00 H +HETATM 8 H3 UNL 1 2.048 0.070 0.512 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.246 -1.433 -0.405 1.00 0.00 H +HETATM 10 H5 UNL 1 -1.255 -0.764 1.290 1.00 0.00 H +HETATM 11 H6 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 2 3 4 +CONECT 2 6 +CONECT 3 7 8 +CONECT 4 9 10 +CONECT 5 11 +END diff --git a/structures_3d/PJJJBBJSCAKJQF-UHFFFAOYSA-N.sdf b/structures_3d/PJJJBBJSCAKJQF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..45697c23cf6ba6331b22498e581a3c94f6106e8e --- /dev/null +++ b/structures_3d/PJJJBBJSCAKJQF-UHFFFAOYSA-N.sdf @@ -0,0 +1,25 @@ + + RDKit 3D + + 11 9 0 0 0 0 0 0 0 0999 V2000 + 0.0158 0.2812 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3622 1.5049 -0.1934 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3742 -0.1344 -0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9148 -0.7349 0.3043 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3419 1.8254 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6822 -0.6153 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0476 0.0699 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2458 -1.4328 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2551 -0.7641 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 3 + 1 3 1 0 + 1 4 1 0 + 2 6 1 0 + 3 7 1 0 + 3 8 1 0 + 4 9 1 0 + 4 10 1 0 + 5 11 1 0 +M END diff --git a/structures_3d/PJJJBBJSCAKJQF-UHFFFAOYSA-N.xyz b/structures_3d/PJJJBBJSCAKJQF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d7c97bf8b6b56f3e9cf9d92f7a4f8bb4dac2cc6c --- /dev/null +++ b/structures_3d/PJJJBBJSCAKJQF-UHFFFAOYSA-N.xyz @@ -0,0 +1,13 @@ +11 + +C 0.015847 0.281218 -0.059399 +N -0.362152 1.504885 -0.193422 +N 1.374211 -0.134364 -0.263322 +N -0.914805 -0.734864 0.304278 +Cl 0.682825 0.000000 0.000000 +H -1.341945 1.825426 -0.049909 +H 1.682222 -0.615308 -1.135948 +H 2.047571 0.069889 0.512332 +H -1.245832 -1.432803 -0.404603 +H -1.255118 -0.764079 1.289993 +H -0.682825 0.000000 0.000000 diff --git a/structures_3d/PJVWKTKQMONHTI-UHFFFAOYSA-N.pdb b/structures_3d/PJVWKTKQMONHTI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2813ce9042aebb331c95561ba9880118f8ebee55 --- /dev/null +++ b/structures_3d/PJVWKTKQMONHTI-UHFFFAOYSA-N.pdb @@ -0,0 +1,60 @@ +HETATM 1 O1 UNL 1 0.845 -0.751 -2.125 1.00 0.00 O +HETATM 2 C1 UNL 1 1.187 -0.275 -0.872 1.00 0.00 C +HETATM 3 C2 UNL 1 0.252 0.251 -0.058 1.00 0.00 C +HETATM 4 C3 UNL 1 0.631 0.674 1.313 1.00 0.00 C +HETATM 5 O2 UNL 1 1.921 0.392 1.742 1.00 0.00 O +HETATM 6 C4 UNL 1 2.899 -0.098 0.865 1.00 0.00 C +HETATM 7 C5 UNL 1 4.193 -0.219 1.372 1.00 0.00 C +HETATM 8 C6 UNL 1 5.215 -0.650 0.532 1.00 0.00 C +HETATM 9 C7 UNL 1 4.936 -0.939 -0.803 1.00 0.00 C +HETATM 10 C8 UNL 1 3.630 -0.816 -1.295 1.00 0.00 C +HETATM 11 C9 UNL 1 2.584 -0.411 -0.453 1.00 0.00 C +HETATM 12 O3 UNL 1 -0.157 1.231 2.070 1.00 0.00 O +HETATM 13 C10 UNL 1 -1.202 0.417 -0.501 1.00 0.00 C +HETATM 14 C11 UNL 1 -1.940 1.714 -0.100 1.00 0.00 C +HETATM 15 C12 UNL 1 -1.185 2.976 -0.466 1.00 0.00 C +HETATM 16 C13 UNL 1 -1.570 4.225 0.283 1.00 0.00 C +HETATM 17 O4 UNL 1 -0.335 3.006 -1.354 1.00 0.00 O +HETATM 18 C14 UNL 1 -2.031 -0.817 -0.132 1.00 0.00 C +HETATM 19 C15 UNL 1 -2.369 -1.747 -1.130 1.00 0.00 C +HETATM 20 C16 UNL 1 -3.114 -2.887 -0.822 1.00 0.00 C +HETATM 21 C17 UNL 1 -3.527 -3.118 0.488 1.00 0.00 C +HETATM 22 C18 UNL 1 -3.193 -2.210 1.490 1.00 0.00 C +HETATM 23 C19 UNL 1 -2.448 -1.069 1.184 1.00 0.00 C +HETATM 24 H1 UNL 1 1.424 -1.501 -2.339 1.00 0.00 H +HETATM 25 H2 UNL 1 4.402 0.032 2.408 1.00 0.00 H +HETATM 26 H3 UNL 1 6.230 -0.742 0.910 1.00 0.00 H +HETATM 27 H4 UNL 1 5.738 -1.253 -1.468 1.00 0.00 H +HETATM 28 H5 UNL 1 3.463 -1.018 -2.349 1.00 0.00 H +HETATM 29 H6 UNL 1 -1.193 0.465 -1.600 1.00 0.00 H +HETATM 30 H7 UNL 1 -2.172 1.744 0.969 1.00 0.00 H +HETATM 31 H8 UNL 1 -2.907 1.760 -0.620 1.00 0.00 H +HETATM 32 H9 UNL 1 -2.625 4.447 0.105 1.00 0.00 H +HETATM 33 H10 UNL 1 -0.965 5.066 -0.069 1.00 0.00 H +HETATM 34 H11 UNL 1 -1.387 4.084 1.351 1.00 0.00 H +HETATM 35 H12 UNL 1 -2.049 -1.590 -2.158 1.00 0.00 H +HETATM 36 H13 UNL 1 -3.369 -3.596 -1.605 1.00 0.00 H +HETATM 37 H14 UNL 1 -4.105 -4.005 0.729 1.00 0.00 H +HETATM 38 H15 UNL 1 -3.509 -2.391 2.515 1.00 0.00 H +HETATM 39 H16 UNL 1 -2.197 -0.383 1.991 1.00 0.00 H +CONECT 1 2 24 +CONECT 2 3 3 11 +CONECT 3 4 13 +CONECT 4 5 12 12 +CONECT 5 6 +CONECT 6 7 7 11 +CONECT 7 8 25 +CONECT 8 9 9 26 +CONECT 9 10 27 +CONECT 10 11 11 28 +CONECT 13 14 18 29 +CONECT 14 15 30 31 +CONECT 15 16 17 17 +CONECT 16 32 33 34 +CONECT 18 19 19 23 +CONECT 19 20 35 +CONECT 20 21 21 36 +CONECT 21 22 37 +CONECT 22 23 23 38 +CONECT 23 39 +END diff --git a/structures_3d/PJVWKTKQMONHTI-UHFFFAOYSA-N.sdf b/structures_3d/PJVWKTKQMONHTI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d70d3dac9cb2b5593cec5128d351b50e81bb410c --- /dev/null +++ b/structures_3d/PJVWKTKQMONHTI-UHFFFAOYSA-N.sdf @@ -0,0 +1,85 @@ + + RDKit 3D + + 39 41 0 0 0 0 0 0 0 0999 V2000 + 0.8446 -0.7510 -2.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1871 -0.2746 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2524 0.2510 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6313 0.6743 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9207 0.3924 1.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8993 -0.0983 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1932 -0.2195 1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2152 -0.6495 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9357 -0.9391 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6301 -0.8155 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5845 -0.4112 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1571 1.2313 2.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2017 0.4170 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9404 1.7135 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1851 2.9756 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5696 4.2251 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3345 3.0058 -1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0313 -0.8171 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3693 -1.7474 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1139 -2.8875 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5267 -3.1177 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1927 -2.2100 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4484 -1.0686 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4237 -1.5008 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4018 0.0321 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2300 -0.7424 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7376 -1.2527 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4628 -1.0177 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1926 0.4653 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1718 1.7436 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9066 1.7605 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6247 4.4474 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9654 5.0662 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3871 4.0838 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0493 -1.5895 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3694 -3.5963 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1055 -4.0053 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5093 -2.3905 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1973 -0.3826 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 4 12 2 0 + 3 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 2 0 + 13 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 11 2 1 0 + 23 18 1 0 + 11 6 1 0 + 1 24 1 0 + 7 25 1 0 + 8 26 1 0 + 9 27 1 0 + 10 28 1 0 + 13 29 1 0 + 14 30 1 0 + 14 31 1 0 + 16 32 1 0 + 16 33 1 0 + 16 34 1 0 + 19 35 1 0 + 20 36 1 0 + 21 37 1 0 + 22 38 1 0 + 23 39 1 0 +M END diff --git a/structures_3d/PJVWKTKQMONHTI-UHFFFAOYSA-N.xyz b/structures_3d/PJVWKTKQMONHTI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0aebf89837827e90b00cf67f2e56af0703110b9b --- /dev/null +++ b/structures_3d/PJVWKTKQMONHTI-UHFFFAOYSA-N.xyz @@ -0,0 +1,41 @@ +39 + +O 0.844567 -0.751049 -2.124672 +C 1.187112 -0.274634 -0.871879 +C 0.252427 0.251038 -0.057945 +C 0.631342 0.674313 1.312699 +O 1.920665 0.392405 1.741843 +C 2.899255 -0.098328 0.864608 +C 4.193154 -0.219494 1.372041 +C 5.215220 -0.649512 0.531803 +C 4.935650 -0.939143 -0.802871 +C 3.630067 -0.815527 -1.294587 +C 2.584467 -0.411226 -0.453089 +O -0.157112 1.231349 2.070120 +C -1.201680 0.416951 -0.500681 +C -1.940365 1.713504 -0.099988 +C -1.185085 2.975608 -0.465550 +C -1.569647 4.225120 0.282684 +O -0.334549 3.005830 -1.354062 +C -2.031297 -0.817104 -0.132449 +C -2.369299 -1.747447 -1.129585 +C -3.113871 -2.887483 -0.821543 +C -3.526669 -3.117670 0.488190 +C -3.192726 -2.210028 1.490382 +C -2.448412 -1.068552 1.184222 +H 1.423696 -1.500817 -2.339008 +H 4.401758 0.032089 2.407963 +H 6.230005 -0.742394 0.910324 +H 5.737551 -1.252708 -1.467641 +H 3.462832 -1.017690 -2.348913 +H -1.192585 0.465275 -1.600434 +H -2.171811 1.743649 0.968894 +H -2.906571 1.760483 -0.619706 +H -2.624682 4.447446 0.105339 +H -0.965425 5.066164 -0.068545 +H -1.387127 4.083821 1.350816 +H -2.049294 -1.589538 -2.158001 +H -3.369429 -3.596297 -1.604713 +H -4.105474 -4.005290 0.728858 +H -3.509346 -2.390517 2.514525 +H -2.197310 -0.382593 1.990552 diff --git a/structures_3d/PLHKEDFULBPJLK-ARDVHVDISA-G.pdb b/structures_3d/PLHKEDFULBPJLK-ARDVHVDISA-G.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7a3684aaaeaa90f89e80ab463f41cdf0464912eb --- /dev/null +++ b/structures_3d/PLHKEDFULBPJLK-ARDVHVDISA-G.pdb @@ -0,0 +1,371 @@ +HETATM 1 O1 UNL 1 4.042 -4.924 3.038 1.00 0.00 O +HETATM 2 C1 UNL 1 3.172 -3.861 2.584 1.00 0.00 C +HETATM 3 C2 UNL 1 1.941 -4.470 1.908 1.00 0.00 C +HETATM 4 O2 UNL 1 0.818 -3.606 2.138 1.00 0.00 O +HETATM 5 C3 UNL 1 2.122 -4.697 0.386 1.00 0.00 C +HETATM 6 O3 UNL 1 1.532 -5.942 -0.014 1.00 0.00 O +HETATM 7 C4 UNL 1 0.115 -6.007 -0.212 1.00 0.00 C +HETATM 8 C5 UNL 1 -0.384 -5.369 -1.528 1.00 0.00 C +HETATM 9 O4 UNL 1 -0.192 -3.947 -1.549 1.00 0.00 O +HETATM 10 C6 UNL 1 -1.880 -5.694 -1.707 1.00 0.00 C +HETATM 11 O5 UNL 1 -2.043 -7.082 -2.011 1.00 0.00 O +HETATM 12 C7 UNL 1 -2.699 -5.323 -0.452 1.00 0.00 C +HETATM 13 O6 UNL 1 -2.760 -3.882 -0.410 1.00 0.00 O +HETATM 14 C8 UNL 1 -2.030 -5.830 0.854 1.00 0.00 C +HETATM 15 C9 UNL 1 -2.295 -7.313 1.174 1.00 0.00 C +HETATM 16 O7 UNL 1 -3.687 -7.502 1.444 1.00 0.00 O +HETATM 17 C10 UNL 1 -3.943 -8.779 2.045 1.00 0.00 C +HETATM 18 C11 UNL 1 -5.438 -8.885 2.330 1.00 0.00 C +HETATM 19 C12 UNL 1 -5.820 -10.072 3.220 1.00 0.00 C +HETATM 20 C13 UNL 1 -5.569 -11.432 2.576 1.00 0.00 C +HETATM 21 S1 UNL 1 -6.093 -12.792 3.614 1.00 0.00 S +HETATM 22 O8 UNL 1 -7.527 -12.571 3.791 1.00 0.00 O +HETATM 23 O9 UNL 1 -5.292 -12.635 4.826 1.00 0.00 O1- +HETATM 24 O10 UNL 1 -5.757 -13.970 2.815 1.00 0.00 O +HETATM 25 O11 UNL 1 -0.623 -5.511 0.908 1.00 0.00 O +HETATM 26 C14 UNL 1 3.631 -4.736 0.065 1.00 0.00 C +HETATM 27 C15 UNL 1 3.908 -5.071 -1.417 1.00 0.00 C +HETATM 28 O12 UNL 1 5.318 -5.219 -1.668 1.00 0.00 O +HETATM 29 C16 UNL 1 5.836 -6.508 -1.331 1.00 0.00 C +HETATM 30 C17 UNL 1 5.864 -7.441 -2.543 1.00 0.00 C +HETATM 31 C18 UNL 1 6.872 -6.983 -3.605 1.00 0.00 C +HETATM 32 C19 UNL 1 6.907 -7.879 -4.844 1.00 0.00 C +HETATM 33 S2 UNL 1 7.906 -9.353 -4.694 1.00 0.00 S +HETATM 34 O13 UNL 1 7.849 -9.928 -6.039 1.00 0.00 O +HETATM 35 O14 UNL 1 9.227 -8.854 -4.315 1.00 0.00 O1- +HETATM 36 O15 UNL 1 7.233 -10.151 -3.673 1.00 0.00 O +HETATM 37 O16 UNL 1 4.238 -3.463 0.353 1.00 0.00 O +HETATM 38 C20 UNL 1 3.951 -2.916 1.641 1.00 0.00 C +HETATM 39 O17 UNL 1 5.205 -2.662 2.288 1.00 0.00 O +HETATM 40 C21 UNL 1 5.867 -1.421 1.985 1.00 0.00 C +HETATM 41 C22 UNL 1 5.864 -1.010 0.497 1.00 0.00 C +HETATM 42 O18 UNL 1 6.639 -1.937 -0.279 1.00 0.00 O +HETATM 43 C23 UNL 1 6.498 0.377 0.393 1.00 0.00 C +HETATM 44 O19 UNL 1 6.781 0.731 -0.965 1.00 0.00 O +HETATM 45 C24 UNL 1 5.605 1.406 1.136 1.00 0.00 C +HETATM 46 O20 UNL 1 4.748 2.071 0.199 1.00 0.00 O +HETATM 47 C25 UNL 1 4.577 3.474 0.450 1.00 0.00 C +HETATM 48 C26 UNL 1 3.730 3.792 1.712 1.00 0.00 C +HETATM 49 O21 UNL 1 4.345 4.875 2.438 1.00 0.00 O +HETATM 50 C27 UNL 1 2.278 4.134 1.355 1.00 0.00 C +HETATM 51 O22 UNL 1 1.645 2.961 0.812 1.00 0.00 O +HETATM 52 C28 UNL 1 2.225 5.319 0.358 1.00 0.00 C +HETATM 53 O23 UNL 1 1.070 5.174 -0.476 1.00 0.00 O +HETATM 54 C29 UNL 1 0.063 6.197 -0.302 1.00 0.00 C +HETATM 55 C30 UNL 1 -0.684 6.004 1.029 1.00 0.00 C +HETATM 56 O24 UNL 1 0.095 6.480 2.146 1.00 0.00 O +HETATM 57 C31 UNL 1 -2.038 6.711 1.053 1.00 0.00 C +HETATM 58 O25 UNL 1 -2.691 6.448 2.307 1.00 0.00 O +HETATM 59 C32 UNL 1 -2.874 6.319 -0.175 1.00 0.00 C +HETATM 60 O26 UNL 1 -3.208 4.931 -0.270 1.00 0.00 O +HETATM 61 C33 UNL 1 -4.199 4.504 0.686 1.00 0.00 C +HETATM 62 C34 UNL 1 -3.560 3.467 1.625 1.00 0.00 C +HETATM 63 O27 UNL 1 -4.391 3.269 2.775 1.00 0.00 O +HETATM 64 C35 UNL 1 -3.314 2.140 0.903 1.00 0.00 C +HETATM 65 O28 UNL 1 -2.279 2.303 -0.082 1.00 0.00 O +HETATM 66 C36 UNL 1 -4.625 1.645 0.256 1.00 0.00 C +HETATM 67 O29 UNL 1 -4.339 0.440 -0.475 1.00 0.00 O +HETATM 68 C37 UNL 1 -5.122 -0.701 -0.079 1.00 0.00 C +HETATM 69 C38 UNL 1 -4.683 -1.217 1.314 1.00 0.00 C +HETATM 70 O30 UNL 1 -5.791 -1.829 1.983 1.00 0.00 O +HETATM 71 C39 UNL 1 -3.516 -2.195 1.186 1.00 0.00 C +HETATM 72 O31 UNL 1 -2.331 -1.514 0.758 1.00 0.00 O +HETATM 73 C40 UNL 1 -3.912 -3.386 0.280 1.00 0.00 C +HETATM 74 O32 UNL 1 -4.970 -3.104 -0.636 1.00 0.00 O +HETATM 75 C41 UNL 1 -4.928 -1.782 -1.186 1.00 0.00 C +HETATM 76 C42 UNL 1 -6.049 -1.630 -2.241 1.00 0.00 C +HETATM 77 O33 UNL 1 -5.847 -2.383 -3.444 1.00 0.00 O +HETATM 78 C43 UNL 1 -6.003 -3.790 -3.284 1.00 0.00 C +HETATM 79 C44 UNL 1 -6.504 -4.436 -4.580 1.00 0.00 C +HETATM 80 C45 UNL 1 -5.654 -4.095 -5.806 1.00 0.00 C +HETATM 81 C46 UNL 1 -5.779 -5.102 -6.950 1.00 0.00 C +HETATM 82 S3 UNL 1 -7.366 -5.193 -7.757 1.00 0.00 S +HETATM 83 O34 UNL 1 -7.656 -3.815 -8.144 1.00 0.00 O +HETATM 84 O35 UNL 1 -7.107 -6.091 -8.884 1.00 0.00 O1- +HETATM 85 O36 UNL 1 -8.255 -5.756 -6.743 1.00 0.00 O +HETATM 86 O37 UNL 1 -5.125 2.623 -0.658 1.00 0.00 O +HETATM 87 C47 UNL 1 -5.415 3.911 -0.072 1.00 0.00 C +HETATM 88 C48 UNL 1 -6.687 3.901 0.811 1.00 0.00 C +HETATM 89 O38 UNL 1 -7.861 3.815 -0.009 1.00 0.00 O +HETATM 90 C49 UNL 1 -9.056 4.004 0.759 1.00 0.00 C +HETATM 91 C50 UNL 1 -10.257 3.944 -0.180 1.00 0.00 C +HETATM 92 C51 UNL 1 -11.604 4.149 0.522 1.00 0.00 C +HETATM 93 C52 UNL 1 -11.807 5.575 1.030 1.00 0.00 C +HETATM 94 S4 UNL 1 -13.427 5.846 1.734 1.00 0.00 S +HETATM 95 O39 UNL 1 -13.377 7.248 2.152 1.00 0.00 O +HETATM 96 O40 UNL 1 -13.494 4.890 2.838 1.00 0.00 O1- +HETATM 97 O41 UNL 1 -14.345 5.580 0.629 1.00 0.00 O +HETATM 98 O42 UNL 1 -2.166 6.731 -1.347 1.00 0.00 O +HETATM 99 C53 UNL 1 -0.897 6.080 -1.514 1.00 0.00 C +HETATM 100 C54 UNL 1 -0.241 6.645 -2.792 1.00 0.00 C +HETATM 101 O43 UNL 1 0.290 7.965 -2.618 1.00 0.00 O +HETATM 102 C55 UNL 1 -0.512 9.038 -3.097 1.00 0.00 C +HETATM 103 C56 UNL 1 -1.270 9.755 -1.979 1.00 0.00 C +HETATM 104 C57 UNL 1 -0.382 10.145 -0.795 1.00 0.00 C +HETATM 105 C58 UNL 1 -1.212 10.678 0.370 1.00 0.00 C +HETATM 106 S5 UNL 1 -0.369 10.552 1.938 1.00 0.00 S +HETATM 107 O44 UNL 1 -0.096 9.117 2.071 1.00 0.00 O +HETATM 108 O45 UNL 1 0.808 11.398 1.770 1.00 0.00 O1- +HETATM 109 O46 UNL 1 -1.361 11.063 2.881 1.00 0.00 O +HETATM 110 O47 UNL 1 3.410 5.415 -0.448 1.00 0.00 O +HETATM 111 C59 UNL 1 3.958 4.136 -0.810 1.00 0.00 C +HETATM 112 C60 UNL 1 5.060 4.354 -1.870 1.00 0.00 C +HETATM 113 O48 UNL 1 4.507 4.889 -3.082 1.00 0.00 O +HETATM 114 C61 UNL 1 5.511 5.299 -4.019 1.00 0.00 C +HETATM 115 C62 UNL 1 5.933 6.746 -3.761 1.00 0.00 C +HETATM 116 C63 UNL 1 7.065 7.241 -4.669 1.00 0.00 C +HETATM 117 C64 UNL 1 6.659 7.385 -6.134 1.00 0.00 C +HETATM 118 S6 UNL 1 7.940 8.135 -7.138 1.00 0.00 S +HETATM 119 O49 UNL 1 7.353 8.150 -8.478 1.00 0.00 O +HETATM 120 O50 UNL 1 8.127 9.460 -6.550 1.00 0.00 O1- +HETATM 121 O51 UNL 1 9.080 7.233 -6.990 1.00 0.00 O +HETATM 122 O52 UNL 1 4.776 0.789 2.130 1.00 0.00 O +HETATM 123 C65 UNL 1 5.364 -0.270 2.893 1.00 0.00 C +HETATM 124 C66 UNL 1 6.446 0.291 3.840 1.00 0.00 C +HETATM 125 O53 UNL 1 6.925 -0.710 4.740 1.00 0.00 O +HETATM 126 C67 UNL 1 7.870 -0.168 5.669 1.00 0.00 C +HETATM 127 C68 UNL 1 8.349 -1.278 6.602 1.00 0.00 C +HETATM 128 C69 UNL 1 9.355 -0.756 7.632 1.00 0.00 C +HETATM 129 C70 UNL 1 9.833 -1.867 8.563 1.00 0.00 C +HETATM 130 S7 UNL 1 10.999 -1.298 9.792 1.00 0.00 S +HETATM 131 O54 UNL 1 11.310 -2.512 10.547 1.00 0.00 O +HETATM 132 O55 UNL 1 10.253 -0.293 10.548 1.00 0.00 O1- +HETATM 133 O56 UNL 1 12.114 -0.774 9.006 1.00 0.00 O +HETATM 134 H1 UNL 1 4.921 -4.497 3.128 1.00 0.00 H +HETATM 135 H2 UNL 1 2.891 -3.307 3.488 1.00 0.00 H +HETATM 136 H3 UNL 1 1.703 -5.422 2.398 1.00 0.00 H +HETATM 137 H4 UNL 1 0.050 -4.071 1.744 1.00 0.00 H +HETATM 138 H5 UNL 1 1.676 -3.864 -0.165 1.00 0.00 H +HETATM 139 H6 UNL 1 -0.064 -7.085 -0.279 1.00 0.00 H +HETATM 140 H7 UNL 1 0.201 -5.778 -2.359 1.00 0.00 H +HETATM 141 H8 UNL 1 -0.839 -3.548 -0.930 1.00 0.00 H +HETATM 142 H9 UNL 1 -2.255 -5.119 -2.563 1.00 0.00 H +HETATM 143 H10 UNL 1 -2.923 -7.182 -2.421 1.00 0.00 H +HETATM 144 H11 UNL 1 -3.714 -5.729 -0.554 1.00 0.00 H +HETATM 145 H12 UNL 1 -2.461 -5.261 1.686 1.00 0.00 H +HETATM 146 H13 UNL 1 -1.701 -7.594 2.053 1.00 0.00 H +HETATM 147 H14 UNL 1 -1.998 -7.976 0.356 1.00 0.00 H +HETATM 148 H15 UNL 1 -3.621 -9.572 1.361 1.00 0.00 H +HETATM 149 H16 UNL 1 -3.376 -8.856 2.979 1.00 0.00 H +HETATM 150 H17 UNL 1 -5.989 -8.929 1.383 1.00 0.00 H +HETATM 151 H18 UNL 1 -5.771 -7.961 2.820 1.00 0.00 H +HETATM 152 H19 UNL 1 -5.276 -10.002 4.170 1.00 0.00 H +HETATM 153 H20 UNL 1 -6.883 -9.981 3.471 1.00 0.00 H +HETATM 154 H21 UNL 1 -6.116 -11.520 1.631 1.00 0.00 H +HETATM 155 H22 UNL 1 -4.503 -11.583 2.376 1.00 0.00 H +HETATM 156 H23 UNL 1 4.131 -5.500 0.669 1.00 0.00 H +HETATM 157 H24 UNL 1 3.380 -5.972 -1.748 1.00 0.00 H +HETATM 158 H25 UNL 1 3.575 -4.236 -2.043 1.00 0.00 H +HETATM 159 H26 UNL 1 6.855 -6.360 -0.956 1.00 0.00 H +HETATM 160 H27 UNL 1 5.259 -6.967 -0.521 1.00 0.00 H +HETATM 161 H28 UNL 1 6.122 -8.445 -2.193 1.00 0.00 H +HETATM 162 H29 UNL 1 4.866 -7.491 -2.995 1.00 0.00 H +HETATM 163 H30 UNL 1 6.589 -5.975 -3.930 1.00 0.00 H +HETATM 164 H31 UNL 1 7.870 -6.902 -3.160 1.00 0.00 H +HETATM 165 H32 UNL 1 7.345 -7.314 -5.675 1.00 0.00 H +HETATM 166 H33 UNL 1 5.900 -8.189 -5.143 1.00 0.00 H +HETATM 167 H34 UNL 1 3.381 -1.989 1.509 1.00 0.00 H +HETATM 168 H35 UNL 1 6.908 -1.640 2.258 1.00 0.00 H +HETATM 169 H36 UNL 1 4.864 -0.988 0.052 1.00 0.00 H +HETATM 170 H37 UNL 1 6.118 -2.772 -0.283 1.00 0.00 H +HETATM 171 H38 UNL 1 7.477 0.339 0.887 1.00 0.00 H +HETATM 172 H39 UNL 1 6.936 -0.124 -1.417 1.00 0.00 H +HETATM 173 H40 UNL 1 6.260 2.137 1.626 1.00 0.00 H +HETATM 174 H41 UNL 1 5.574 3.912 0.595 1.00 0.00 H +HETATM 175 H42 UNL 1 3.722 2.939 2.394 1.00 0.00 H +HETATM 176 H43 UNL 1 4.380 5.647 1.843 1.00 0.00 H +HETATM 177 H44 UNL 1 1.713 4.399 2.254 1.00 0.00 H +HETATM 178 H45 UNL 1 0.988 3.284 0.162 1.00 0.00 H +HETATM 179 H46 UNL 1 2.205 6.263 0.912 1.00 0.00 H +HETATM 180 H47 UNL 1 0.559 7.170 -0.297 1.00 0.00 H +HETATM 181 H48 UNL 1 -0.813 4.934 1.217 1.00 0.00 H +HETATM 182 H49 UNL 1 0.124 7.477 2.104 1.00 0.00 H +HETATM 183 H50 UNL 1 -1.884 7.792 1.013 1.00 0.00 H +HETATM 184 H51 UNL 1 -2.023 6.726 2.972 1.00 0.00 H +HETATM 185 H52 UNL 1 -3.810 6.889 -0.171 1.00 0.00 H +HETATM 186 H53 UNL 1 -4.562 5.360 1.265 1.00 0.00 H +HETATM 187 H54 UNL 1 -2.592 3.832 1.983 1.00 0.00 H +HETATM 188 H55 UNL 1 -4.204 4.026 3.365 1.00 0.00 H +HETATM 189 H56 UNL 1 -2.950 1.389 1.611 1.00 0.00 H +HETATM 190 H57 UNL 1 -2.700 2.745 -0.847 1.00 0.00 H +HETATM 191 H58 UNL 1 -5.383 1.452 1.022 1.00 0.00 H +HETATM 192 H59 UNL 1 -6.179 -0.405 -0.039 1.00 0.00 H +HETATM 193 H60 UNL 1 -4.368 -0.380 1.942 1.00 0.00 H +HETATM 194 H61 UNL 1 -5.530 -1.972 2.910 1.00 0.00 H +HETATM 195 H62 UNL 1 -3.267 -2.606 2.172 1.00 0.00 H +HETATM 196 H63 UNL 1 -2.488 -1.085 -0.104 1.00 0.00 H +HETATM 197 H64 UNL 1 -4.322 -4.161 0.940 1.00 0.00 H +HETATM 198 H65 UNL 1 -3.967 -1.660 -1.704 1.00 0.00 H +HETATM 199 H66 UNL 1 -7.024 -1.898 -1.817 1.00 0.00 H +HETATM 200 H67 UNL 1 -6.106 -0.582 -2.553 1.00 0.00 H +HETATM 201 H68 UNL 1 -5.031 -4.217 -3.013 1.00 0.00 H +HETATM 202 H69 UNL 1 -6.720 -4.020 -2.487 1.00 0.00 H +HETATM 203 H70 UNL 1 -6.540 -5.521 -4.429 1.00 0.00 H +HETATM 204 H71 UNL 1 -7.529 -4.095 -4.764 1.00 0.00 H +HETATM 205 H72 UNL 1 -5.908 -3.089 -6.159 1.00 0.00 H +HETATM 206 H73 UNL 1 -4.598 -4.068 -5.510 1.00 0.00 H +HETATM 207 H74 UNL 1 -5.059 -4.834 -7.733 1.00 0.00 H +HETATM 208 H75 UNL 1 -5.532 -6.113 -6.606 1.00 0.00 H +HETATM 209 H76 UNL 1 -5.622 4.558 -0.934 1.00 0.00 H +HETATM 210 H77 UNL 1 -6.700 3.059 1.508 1.00 0.00 H +HETATM 211 H78 UNL 1 -6.740 4.834 1.384 1.00 0.00 H +HETATM 212 H79 UNL 1 -9.127 3.217 1.519 1.00 0.00 H +HETATM 213 H80 UNL 1 -9.008 4.979 1.256 1.00 0.00 H +HETATM 214 H81 UNL 1 -10.135 4.681 -0.984 1.00 0.00 H +HETATM 215 H82 UNL 1 -10.260 2.966 -0.679 1.00 0.00 H +HETATM 216 H83 UNL 1 -12.401 3.903 -0.190 1.00 0.00 H +HETATM 217 H84 UNL 1 -11.701 3.436 1.350 1.00 0.00 H +HETATM 218 H85 UNL 1 -11.691 6.296 0.213 1.00 0.00 H +HETATM 219 H86 UNL 1 -11.083 5.821 1.813 1.00 0.00 H +HETATM 220 H87 UNL 1 -1.100 5.019 -1.714 1.00 0.00 H +HETATM 221 H88 UNL 1 0.611 6.010 -3.060 1.00 0.00 H +HETATM 222 H89 UNL 1 -0.942 6.617 -3.634 1.00 0.00 H +HETATM 223 H90 UNL 1 0.176 9.755 -3.559 1.00 0.00 H +HETATM 224 H91 UNL 1 -1.201 8.713 -3.885 1.00 0.00 H +HETATM 225 H92 UNL 1 -1.751 10.651 -2.390 1.00 0.00 H +HETATM 226 H93 UNL 1 -2.076 9.110 -1.623 1.00 0.00 H +HETATM 227 H94 UNL 1 0.347 10.903 -1.106 1.00 0.00 H +HETATM 228 H95 UNL 1 0.200 9.281 -0.470 1.00 0.00 H +HETATM 229 H96 UNL 1 -2.144 10.113 0.483 1.00 0.00 H +HETATM 230 H97 UNL 1 -1.470 11.730 0.212 1.00 0.00 H +HETATM 231 H98 UNL 1 3.173 3.518 -1.262 1.00 0.00 H +HETATM 232 H99 UNL 1 5.806 5.053 -1.478 1.00 0.00 H +HETATM 233 HA0 UNL 1 5.550 3.403 -2.107 1.00 0.00 H +HETATM 234 HA1 UNL 1 6.367 4.615 -3.990 1.00 0.00 H +HETATM 235 HA2 UNL 1 5.060 5.220 -5.014 1.00 0.00 H +HETATM 236 HA3 UNL 1 5.059 7.402 -3.856 1.00 0.00 H +HETATM 237 HA4 UNL 1 6.260 6.850 -2.720 1.00 0.00 H +HETATM 238 HA5 UNL 1 7.926 6.567 -4.583 1.00 0.00 H +HETATM 239 HA6 UNL 1 7.400 8.214 -4.290 1.00 0.00 H +HETATM 240 HA7 UNL 1 5.771 8.018 -6.231 1.00 0.00 H +HETATM 241 HA8 UNL 1 6.441 6.409 -6.578 1.00 0.00 H +HETATM 242 HA9 UNL 1 4.564 -0.666 3.531 1.00 0.00 H +HETATM 243 HB0 UNL 1 6.019 1.125 4.411 1.00 0.00 H +HETATM 244 HB1 UNL 1 7.291 0.690 3.267 1.00 0.00 H +HETATM 245 HB2 UNL 1 8.719 0.253 5.118 1.00 0.00 H +HETATM 246 HB3 UNL 1 7.391 0.629 6.249 1.00 0.00 H +HETATM 247 HB4 UNL 1 8.798 -2.083 6.007 1.00 0.00 H +HETATM 248 HB5 UNL 1 7.484 -1.723 7.109 1.00 0.00 H +HETATM 249 HB6 UNL 1 10.213 -0.312 7.113 1.00 0.00 H +HETATM 250 HB7 UNL 1 8.893 0.047 8.219 1.00 0.00 H +HETATM 251 HB8 UNL 1 8.989 -2.308 9.105 1.00 0.00 H +HETATM 252 HB9 UNL 1 10.331 -2.660 7.994 1.00 0.00 H +CONECT 1 2 134 +CONECT 2 3 38 135 +CONECT 3 4 5 136 +CONECT 4 137 +CONECT 5 6 26 138 +CONECT 6 7 +CONECT 7 8 25 139 +CONECT 8 9 10 140 +CONECT 9 141 +CONECT 10 11 12 142 +CONECT 11 143 +CONECT 12 13 14 144 +CONECT 13 73 +CONECT 14 15 25 145 +CONECT 15 16 146 147 +CONECT 16 17 +CONECT 17 18 148 149 +CONECT 18 19 150 151 +CONECT 19 20 152 153 +CONECT 20 21 154 155 +CONECT 21 22 22 23 24 +CONECT 21 24 +CONECT 26 27 37 156 +CONECT 27 28 157 158 +CONECT 28 29 +CONECT 29 30 159 160 +CONECT 30 31 161 162 +CONECT 31 32 163 164 +CONECT 32 33 165 166 +CONECT 33 34 34 35 36 +CONECT 33 36 +CONECT 37 38 +CONECT 38 39 167 +CONECT 39 40 +CONECT 40 41 123 168 +CONECT 41 42 43 169 +CONECT 42 170 +CONECT 43 44 45 171 +CONECT 44 172 +CONECT 45 46 122 173 +CONECT 46 47 +CONECT 47 48 111 174 +CONECT 48 49 50 175 +CONECT 49 176 +CONECT 50 51 52 177 +CONECT 51 178 +CONECT 52 53 110 179 +CONECT 53 54 +CONECT 54 55 99 180 +CONECT 55 56 57 181 +CONECT 56 182 +CONECT 57 58 59 183 +CONECT 58 184 +CONECT 59 60 98 185 +CONECT 60 61 +CONECT 61 62 87 186 +CONECT 62 63 64 187 +CONECT 63 188 +CONECT 64 65 66 189 +CONECT 65 190 +CONECT 66 67 86 191 +CONECT 67 68 +CONECT 68 69 75 192 +CONECT 69 70 71 193 +CONECT 70 194 +CONECT 71 72 73 195 +CONECT 72 196 +CONECT 73 74 197 +CONECT 74 75 +CONECT 75 76 198 +CONECT 76 77 199 200 +CONECT 77 78 +CONECT 78 79 201 202 +CONECT 79 80 203 204 +CONECT 80 81 205 206 +CONECT 81 82 207 208 +CONECT 82 83 83 84 85 +CONECT 82 85 +CONECT 86 87 +CONECT 87 88 209 +CONECT 88 89 210 211 +CONECT 89 90 +CONECT 90 91 212 213 +CONECT 91 92 214 215 +CONECT 92 93 216 217 +CONECT 93 94 218 219 +CONECT 94 95 95 96 97 +CONECT 94 97 +CONECT 98 99 +CONECT 99 100 220 +CONECT 100 101 221 222 +CONECT 101 102 +CONECT 102 103 223 224 +CONECT 103 104 225 226 +CONECT 104 105 227 228 +CONECT 105 106 229 230 +CONECT 106 107 107 108 109 +CONECT 106 109 +CONECT 110 111 +CONECT 111 112 231 +CONECT 112 113 232 233 +CONECT 113 114 +CONECT 114 115 234 235 +CONECT 115 116 236 237 +CONECT 116 117 238 239 +CONECT 117 118 240 241 +CONECT 118 119 119 120 121 +CONECT 118 121 +CONECT 122 123 +CONECT 123 124 242 +CONECT 124 125 243 244 +CONECT 125 126 +CONECT 126 127 245 246 +CONECT 127 128 247 248 +CONECT 128 129 249 250 +CONECT 129 130 251 252 +CONECT 130 131 131 132 133 +CONECT 130 133 +END diff --git a/structures_3d/PLHKEDFULBPJLK-ARDVHVDISA-G.sdf b/structures_3d/PLHKEDFULBPJLK-ARDVHVDISA-G.sdf new file mode 100644 index 0000000000000000000000000000000000000000..821fa2f4e5a7f1aaea61c3f471f58834d18ecf2f --- /dev/null +++ b/structures_3d/PLHKEDFULBPJLK-ARDVHVDISA-G.sdf @@ -0,0 +1,517 @@ + + RDKit 3D + +252259 0 0 0 0 0 0 0 0999 V2000 + 4.0423 -4.9239 3.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1723 -3.8607 2.5844 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9409 -4.4698 1.9076 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8176 -3.6064 2.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1218 -4.6971 0.3855 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5321 -5.9416 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1150 -6.0072 -0.2115 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3836 -5.3687 -1.5276 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1915 -3.9474 -1.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8799 -5.6944 -1.7067 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0432 -7.0822 -2.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6994 -5.3226 -0.4523 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.7597 -3.8822 -0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0297 -5.8305 0.8541 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2952 -7.3134 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6870 -7.5025 1.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9426 -8.7791 2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4384 -8.8854 2.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8195 -10.0716 3.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5688 -11.4321 2.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0928 -12.7920 3.6136 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5267 -12.5710 3.7913 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2916 -12.6348 4.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7572 -13.9703 2.8152 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6226 -5.5112 0.9078 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6308 -4.7360 0.0653 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.9077 -5.0709 -1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3175 -5.2186 -1.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8364 -6.5080 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8641 -7.4414 -2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8722 -6.9834 -3.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9067 -7.8789 -4.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9065 -9.3526 -4.6940 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8492 -9.9283 -6.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2273 -8.8543 -4.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2331 -10.1514 -3.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2381 -3.4635 0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9510 -2.9161 1.6406 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.2048 -2.6619 2.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8673 -1.4210 1.9846 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.8641 -1.0103 0.4972 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.6395 -1.9373 -0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4979 0.3774 0.3933 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.7809 0.7311 -0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6051 1.4063 1.1364 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.7485 2.0714 0.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5765 3.4744 0.4502 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.7298 3.7920 1.7116 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3447 4.8747 2.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2781 4.1336 1.3555 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6454 2.9615 0.8116 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2249 5.3194 0.3575 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0701 5.1740 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0628 6.1967 -0.3020 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6838 6.0040 1.0290 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0951 6.4801 2.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0377 6.7112 1.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6910 6.4483 2.3069 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8737 6.3193 -0.1752 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.2078 4.9307 -0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1989 4.5039 0.6858 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.5597 3.4675 1.6248 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3909 3.2691 2.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3142 2.1400 0.9027 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.2793 2.3031 -0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6249 1.6448 0.2558 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.3392 0.4401 -0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1216 -0.7006 -0.0789 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.6826 -1.2174 1.3136 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.7912 -1.8287 1.9832 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5155 -2.1951 1.1862 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.3307 -1.5142 0.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9121 -3.3864 0.2803 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.9695 -3.1038 -0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9278 -1.7822 -1.1862 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.0488 -1.6304 -2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8467 -2.3828 -3.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0029 -3.7900 -3.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5038 -4.4359 -4.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6540 -4.0950 -5.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7786 -5.1020 -6.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3659 -5.1931 -7.7568 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6562 -3.8152 -8.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1071 -6.0909 -8.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2552 -5.7563 -6.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1255 2.6233 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4154 3.9110 -0.0725 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.6866 3.9006 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8610 3.8148 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0558 4.0040 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2574 3.9439 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6039 4.1486 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8069 5.5754 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.4270 5.8464 1.7343 S 0 0 0 0 0 0 0 0 0 0 0 0 + -13.3774 7.2477 2.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 + -13.4939 4.8904 2.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.3453 5.5800 0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1662 6.7307 -1.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8969 6.0798 -1.5140 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2407 6.6453 -2.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2902 7.9653 -2.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5122 9.0380 -3.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2701 9.7555 -1.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3815 10.1454 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2118 10.6779 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3692 10.5521 1.9377 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0964 9.1173 2.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8078 11.3980 1.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3615 11.0628 2.8813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4102 5.4154 -0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9582 4.1363 -0.8099 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.0598 4.3536 -1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5073 4.8895 -3.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5107 5.2987 -4.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9335 6.7464 -3.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0650 7.2408 -4.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6593 7.3855 -6.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9396 8.1347 -7.1378 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3525 8.1504 -8.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1272 9.4602 -6.5499 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0803 7.2326 -6.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7757 0.7892 2.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3636 -0.2704 2.8935 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.4461 0.2912 3.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9251 -0.7096 4.7398 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8704 -0.1679 5.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3493 -1.2776 6.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3548 -0.7559 7.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8333 -1.8673 8.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9989 -1.2978 9.7920 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3099 -2.5120 10.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2530 -0.2932 10.5475 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1141 -0.7739 9.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9205 -4.4967 3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8915 -3.3073 3.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7032 -5.4222 2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0497 -4.0713 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6765 -3.8645 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0640 -7.0853 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2009 -5.7778 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8391 -3.5479 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2547 -5.1188 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9233 -7.1823 -2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7136 -5.7294 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4608 -5.2611 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7009 -7.5936 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9985 -7.9755 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6206 -9.5716 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3757 -8.8559 2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9888 -8.9286 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7708 -7.9610 2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2758 -10.0017 4.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8835 -9.9808 3.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1157 -11.5205 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5030 -11.5828 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1312 -5.4999 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3803 -5.9717 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5747 -4.2358 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8550 -6.3601 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2592 -6.9675 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1221 -8.4449 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8665 -7.4910 -2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5888 -5.9746 -3.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8702 -6.9019 -3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3449 -7.3143 -5.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9000 -8.1885 -5.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3811 -1.9890 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9076 -1.6397 2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8639 -0.9880 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1180 -2.7722 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4774 0.3393 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9355 -0.1242 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2601 2.1374 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5742 3.9123 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7223 2.9394 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 5.6472 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7131 4.3990 2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9877 3.2843 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2048 6.2629 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5594 7.1704 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8134 4.9336 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1235 7.4766 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8843 7.7921 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0235 6.7264 2.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8105 6.8892 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5622 5.3605 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5924 3.8322 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2037 4.0259 3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9503 1.3887 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7000 2.7454 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3828 1.4519 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1787 -0.4055 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3684 -0.3797 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5301 -1.9724 2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2668 -2.6063 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4884 -1.0848 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3220 -4.1612 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9675 -1.6598 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0245 -1.8985 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1055 -0.5817 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0312 -4.2168 -3.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7197 -4.0196 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5396 -5.5210 -4.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5293 -4.0945 -4.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9078 -3.0886 -6.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5979 -4.0675 -5.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0587 -4.8343 -7.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5324 -6.1125 -6.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6223 4.5583 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6997 3.0589 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7398 4.8341 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1270 3.2174 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0084 4.9785 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1349 4.6813 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2605 2.9662 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4006 3.9029 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7006 3.4363 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6915 6.2963 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0827 5.8206 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0998 5.0189 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6109 6.0098 -3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9422 6.6168 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1761 9.7549 -3.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2011 8.7135 -3.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7513 10.6514 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0763 9.1102 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3474 10.9030 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2002 9.2809 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1437 10.1132 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4701 11.7302 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1726 3.5175 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8063 5.0529 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5504 3.4028 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3667 4.6145 -3.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0602 5.2201 -5.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0587 7.4020 -3.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2601 6.8504 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9258 6.5670 -4.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3995 8.2143 -4.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7707 8.0184 -6.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4412 6.4090 -6.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5636 -0.6661 3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0188 1.1254 4.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2907 0.6901 3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7194 0.2531 5.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3912 0.6292 6.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7979 -2.0827 6.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4844 -1.7234 7.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2126 -0.3119 7.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8927 0.0468 8.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9893 -2.3083 9.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3308 -2.6601 7.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 21 24 2 0 + 14 25 1 0 + 5 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 33 35 1 0 + 33 36 2 0 + 26 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 41 43 1 0 + 43 44 1 0 + 43 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 48 50 1 0 + 50 51 1 0 + 50 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 55 57 1 0 + 57 58 1 0 + 57 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 62 64 1 0 + 64 65 1 0 + 64 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 1 0 + 69 71 1 0 + 71 72 1 0 + 71 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 1 0 + 82 83 2 0 + 82 84 1 0 + 82 85 2 0 + 66 86 1 0 + 86 87 1 0 + 87 88 1 0 + 88 89 1 0 + 89 90 1 0 + 90 91 1 0 + 91 92 1 0 + 92 93 1 0 + 93 94 1 0 + 94 95 2 0 + 94 96 1 0 + 94 97 2 0 + 59 98 1 0 + 98 99 1 0 + 99100 1 0 +100101 1 0 +101102 1 0 +102103 1 0 +103104 1 0 +104105 1 0 +105106 1 0 +106107 2 0 +106108 1 0 +106109 2 0 + 52110 1 0 +110111 1 0 +111112 1 0 +112113 1 0 +113114 1 0 +114115 1 0 +115116 1 0 +116117 1 0 +117118 1 0 +118119 2 0 +118120 1 0 +118121 2 0 + 45122 1 0 +122123 1 0 +123124 1 0 +124125 1 0 +125126 1 0 +126127 1 0 +127128 1 0 +128129 1 0 +129130 1 0 +130131 2 0 +130132 1 0 +130133 2 0 + 38 2 1 0 + 25 7 1 0 + 73 13 1 0 +123 40 1 0 +111 47 1 0 + 99 54 1 0 + 87 61 1 0 + 75 68 1 0 + 1134 1 0 + 2135 1 1 + 3136 1 1 + 4137 1 0 + 5138 1 6 + 7139 1 6 + 8140 1 6 + 9141 1 0 + 10142 1 6 + 11143 1 0 + 12144 1 6 + 14145 1 1 + 15146 1 0 + 15147 1 0 + 17148 1 0 + 17149 1 0 + 18150 1 0 + 18151 1 0 + 19152 1 0 + 19153 1 0 + 20154 1 0 + 20155 1 0 + 26156 1 1 + 27157 1 0 + 27158 1 0 + 29159 1 0 + 29160 1 0 + 30161 1 0 + 30162 1 0 + 31163 1 0 + 31164 1 0 + 32165 1 0 + 32166 1 0 + 38167 1 6 + 40168 1 1 + 41169 1 6 + 42170 1 0 + 43171 1 1 + 44172 1 0 + 45173 1 1 + 47174 1 1 + 48175 1 1 + 49176 1 0 + 50177 1 1 + 51178 1 0 + 52179 1 1 + 54180 1 1 + 55181 1 1 + 56182 1 0 + 57183 1 6 + 58184 1 0 + 59185 1 1 + 61186 1 1 + 62187 1 1 + 63188 1 0 + 64189 1 1 + 65190 1 0 + 66191 1 1 + 68192 1 1 + 69193 1 1 + 70194 1 0 + 71195 1 1 + 72196 1 0 + 73197 1 1 + 75198 1 6 + 76199 1 0 + 76200 1 0 + 78201 1 0 + 78202 1 0 + 79203 1 0 + 79204 1 0 + 80205 1 0 + 80206 1 0 + 81207 1 0 + 81208 1 0 + 87209 1 6 + 88210 1 0 + 88211 1 0 + 90212 1 0 + 90213 1 0 + 91214 1 0 + 91215 1 0 + 92216 1 0 + 92217 1 0 + 93218 1 0 + 93219 1 0 + 99220 1 6 +100221 1 0 +100222 1 0 +102223 1 0 +102224 1 0 +103225 1 0 +103226 1 0 +104227 1 0 +104228 1 0 +105229 1 0 +105230 1 0 +111231 1 6 +112232 1 0 +112233 1 0 +114234 1 0 +114235 1 0 +115236 1 0 +115237 1 0 +116238 1 0 +116239 1 0 +117240 1 0 +117241 1 0 +123242 1 1 +124243 1 0 +124244 1 0 +126245 1 0 +126246 1 0 +127247 1 0 +127248 1 0 +128249 1 0 +128250 1 0 +129251 1 0 +129252 1 0 +M CHG 7 23 -1 35 -1 84 -1 96 -1 108 -1 120 -1 132 -1 +M END diff --git a/structures_3d/PLHKEDFULBPJLK-ARDVHVDISA-G.xyz b/structures_3d/PLHKEDFULBPJLK-ARDVHVDISA-G.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0df7be7b3c1eec6723260ecdaae53861a13c751b --- /dev/null +++ b/structures_3d/PLHKEDFULBPJLK-ARDVHVDISA-G.xyz @@ -0,0 +1,254 @@ +252 + +O 4.042315 -4.923894 3.038265 +C 3.172252 -3.860702 2.584395 +C 1.940879 -4.469770 1.907567 +O 0.817603 -3.606388 2.137565 +C 2.121791 -4.697060 0.385542 +O 1.532083 -5.941571 -0.014492 +C 0.115012 -6.007222 -0.211533 +C -0.383639 -5.368709 -1.527623 +O -0.191504 -3.947400 -1.548786 +C -1.879898 -5.694358 -1.706745 +O -2.043203 -7.082238 -2.010867 +C -2.699437 -5.322601 -0.452266 +O -2.759704 -3.882248 -0.409725 +C -2.029666 -5.830492 0.854147 +C -2.295196 -7.313364 1.173732 +O -3.687046 -7.502495 1.444311 +C -3.942636 -8.779115 2.044727 +C -5.438370 -8.885403 2.330498 +C -5.819512 -10.071600 3.220432 +C -5.568781 -11.432145 2.575674 +S -6.092783 -12.792048 3.613551 +O -7.526656 -12.571041 3.791347 +O -5.291627 -12.634766 4.826020 +O -5.757210 -13.970320 2.815187 +O -0.622613 -5.511175 0.907763 +C 3.630754 -4.736000 0.065258 +C 3.907674 -5.070857 -1.416740 +O 5.317531 -5.218611 -1.667788 +C 5.836409 -6.508002 -1.330742 +C 5.864085 -7.441396 -2.543484 +C 6.872203 -6.983377 -3.604576 +C 6.906735 -7.878901 -4.843640 +S 7.906455 -9.352587 -4.693996 +O 7.849230 -9.928251 -6.038815 +O 9.227258 -8.854278 -4.314610 +O 7.233144 -10.151427 -3.673276 +O 4.238086 -3.463458 0.353338 +C 3.950952 -2.916059 1.640565 +O 5.204826 -2.661929 2.288170 +C 5.867287 -1.420997 1.984601 +C 5.864087 -1.010303 0.497192 +O 6.639481 -1.937266 -0.279101 +C 6.497893 0.377423 0.393295 +O 6.780944 0.731055 -0.965319 +C 5.605136 1.406278 1.136383 +O 4.748485 2.071407 0.199099 +C 4.576505 3.474433 0.450167 +C 3.729779 3.791988 1.711617 +O 4.344711 4.874718 2.438375 +C 2.278090 4.133555 1.355461 +O 1.645440 2.961469 0.811619 +C 2.224941 5.319372 0.357508 +O 1.070102 5.173998 -0.476395 +C 0.062756 6.196667 -0.302050 +C -0.683807 6.004033 1.029021 +O 0.095050 6.480131 2.146453 +C -2.037689 6.711210 1.053118 +O -2.690994 6.448295 2.306856 +C -2.873665 6.319293 -0.175172 +O -3.207791 4.930713 -0.269541 +C -4.198873 4.503905 0.685842 +C -3.559722 3.467466 1.624818 +O -4.390930 3.269143 2.774960 +C -3.314217 2.140038 0.902694 +O -2.279259 2.303089 -0.082001 +C -4.624877 1.644837 0.255793 +O -4.339241 0.440065 -0.474875 +C -5.121633 -0.700570 -0.078942 +C -4.682646 -1.217416 1.313581 +O -5.791245 -1.828716 1.983195 +C -3.515550 -2.195126 1.186173 +O -2.330675 -1.514167 0.758097 +C -3.912113 -3.386433 0.280327 +O -4.969523 -3.103771 -0.635880 +C -4.927809 -1.782227 -1.186156 +C -6.048847 -1.630353 -2.240550 +O -5.846696 -2.382794 -3.444331 +C -6.002949 -3.790014 -3.284156 +C -6.503825 -4.435891 -4.579603 +C -5.653977 -4.095006 -5.806289 +C -5.778598 -5.102036 -6.950355 +S -7.365924 -5.193129 -7.756776 +O -7.656159 -3.815220 -8.144474 +O -7.107131 -6.090930 -8.884467 +O -8.255217 -5.756305 -6.743274 +O -5.125451 2.623318 -0.657803 +C -5.415370 3.911003 -0.072473 +C -6.686596 3.900635 0.811408 +O -7.861046 3.814771 -0.008961 +C -9.055832 4.003957 0.758953 +C -10.257448 3.943919 -0.180313 +C -11.603898 4.148614 0.522351 +C -11.806858 5.575358 1.029736 +S -13.426953 5.846414 1.734333 +O -13.377363 7.247675 2.151571 +O -13.493862 4.890404 2.837732 +O -14.345266 5.579991 0.628988 +O -2.166240 6.730692 -1.347328 +C -0.896917 6.079756 -1.514022 +C -0.240739 6.645338 -2.792388 +O 0.290157 7.965317 -2.618125 +C -0.512216 9.038047 -3.096903 +C -1.270062 9.755490 -1.979307 +C -0.381517 10.145364 -0.794821 +C -1.211832 10.677906 0.370139 +S -0.369208 10.552112 1.937659 +O -0.096391 9.117346 2.071247 +O 0.807835 11.397954 1.770033 +O -1.361468 11.062817 2.881299 +O 3.410172 5.415384 -0.448071 +C 3.958226 4.136280 -0.809943 +C 5.059809 4.353617 -1.870285 +O 4.507327 4.889492 -3.082294 +C 5.510655 5.298730 -4.019016 +C 5.933466 6.746432 -3.761332 +C 7.064968 7.240801 -4.669155 +C 6.659257 7.385474 -6.134163 +S 7.939620 8.134672 -7.137821 +O 7.352525 8.150406 -8.477708 +O 8.127200 9.460194 -6.549903 +O 9.080259 7.232576 -6.990024 +O 4.775720 0.789177 2.129732 +C 5.363638 -0.270397 2.893492 +C 6.446113 0.291153 3.840166 +O 6.925087 -0.709617 4.739782 +C 7.870406 -0.167911 5.669250 +C 8.349261 -1.277583 6.601975 +C 9.354769 -0.755936 7.631882 +C 9.833323 -1.867288 8.563157 +S 10.998891 -1.297784 9.791981 +O 11.309880 -2.511950 10.546548 +O 10.252960 -0.293166 10.547512 +O 12.114060 -0.773926 9.005579 +H 4.920512 -4.496668 3.128427 +H 2.891457 -3.307345 3.488303 +H 1.703217 -5.422193 2.398054 +H 0.049714 -4.071324 1.743716 +H 1.676480 -3.864469 -0.165172 +H -0.063993 -7.085345 -0.278559 +H 0.200857 -5.777762 -2.359184 +H -0.839089 -3.547949 -0.930068 +H -2.254722 -5.118787 -2.563055 +H -2.923325 -7.182330 -2.420937 +H -3.713553 -5.729384 -0.554399 +H -2.460835 -5.261053 1.686424 +H -1.700874 -7.593573 2.052556 +H -1.998486 -7.975532 0.355880 +H -3.620606 -9.571647 1.360778 +H -3.375707 -8.855852 2.979459 +H -5.988788 -8.928638 1.382521 +H -5.770809 -7.961045 2.820447 +H -5.275751 -10.001687 4.170209 +H -6.883490 -9.980831 3.470868 +H -6.115731 -11.520482 1.631058 +H -4.503010 -11.582849 2.376245 +H 4.131245 -5.499950 0.669032 +H 3.380312 -5.971703 -1.747805 +H 3.574716 -4.235756 -2.042825 +H 6.855004 -6.360112 -0.955967 +H 5.259226 -6.967481 -0.521188 +H 6.122145 -8.444896 -2.193341 +H 4.866490 -7.491007 -2.994577 +H 6.588766 -5.974569 -3.929921 +H 7.870248 -6.901912 -3.159816 +H 7.344876 -7.314302 -5.675345 +H 5.899986 -8.188537 -5.142582 +H 3.381091 -1.988976 1.508591 +H 6.907571 -1.639659 2.258059 +H 4.863859 -0.987987 0.052089 +H 6.117951 -2.772162 -0.282895 +H 7.477447 0.339323 0.886641 +H 6.935539 -0.124162 -1.417395 +H 6.260102 2.137420 1.625844 +H 5.574222 3.912303 0.595264 +H 3.722296 2.939386 2.393521 +H 4.380214 5.647228 1.842519 +H 1.713068 4.399037 2.254455 +H 0.987676 3.284273 0.162475 +H 2.204824 6.262939 0.911971 +H 0.559432 7.170362 -0.296608 +H -0.813362 4.933604 1.217477 +H 0.123530 7.476615 2.103666 +H -1.884333 7.792126 1.013134 +H -2.023474 6.726396 2.972066 +H -3.810494 6.889216 -0.170659 +H -4.562182 5.360468 1.264522 +H -2.592352 3.832243 1.982627 +H -4.203679 4.025904 3.365235 +H -2.950321 1.388747 1.610764 +H -2.699968 2.745358 -0.847179 +H -5.382785 1.451945 1.021679 +H -6.178696 -0.405472 -0.038598 +H -4.368380 -0.379715 1.942346 +H -5.530088 -1.972418 2.910231 +H -3.266826 -2.606258 2.171803 +H -2.488356 -1.084848 -0.104357 +H -4.321955 -4.161248 0.940357 +H -3.967451 -1.659796 -1.703544 +H -7.024488 -1.898497 -1.816880 +H -6.105523 -0.581748 -2.553463 +H -5.031237 -4.216813 -3.012872 +H -6.719733 -4.019621 -2.486972 +H -6.539559 -5.521009 -4.428597 +H -7.529326 -4.094510 -4.763978 +H -5.907829 -3.088572 -6.158904 +H -4.597866 -4.067516 -5.509716 +H -5.058656 -4.834285 -7.732757 +H -5.532372 -6.112501 -6.606058 +H -5.622327 4.558279 -0.934130 +H -6.699738 3.058900 1.508153 +H -6.739846 4.834121 1.383602 +H -9.127029 3.217403 1.518608 +H -9.008388 4.978533 1.255658 +H -10.134885 4.681266 -0.983508 +H -10.260490 2.966181 -0.678841 +H -12.400626 3.902914 -0.190135 +H -11.700569 3.436282 1.350214 +H -11.691452 6.296262 0.213215 +H -11.082739 5.820554 1.813055 +H -1.099750 5.018886 -1.714087 +H 0.610944 6.009832 -3.059845 +H -0.942182 6.616840 -3.634049 +H 0.176140 9.754904 -3.558832 +H -1.201108 8.713455 -3.884686 +H -1.751283 10.651371 -2.389563 +H -2.076350 9.110165 -1.622535 +H 0.347448 10.902977 -1.106242 +H 0.200167 9.280890 -0.470443 +H -2.143685 10.113193 0.482562 +H -1.470068 11.730153 0.212336 +H 3.172634 3.517519 -1.261555 +H 5.806298 5.052910 -1.477883 +H 5.550430 3.402772 -2.106731 +H 6.366698 4.614505 -3.989606 +H 5.060194 5.220080 -5.013524 +H 5.058747 7.401986 -3.856150 +H 6.260097 6.850367 -2.720113 +H 7.925775 6.566966 -4.583324 +H 7.399506 8.214257 -4.290319 +H 5.770684 8.018400 -6.230842 +H 6.441193 6.409006 -6.578297 +H 4.563601 -0.666133 3.531438 +H 6.018828 1.125423 4.410787 +H 7.290682 0.690089 3.267293 +H 8.719399 0.253150 5.118364 +H 7.391228 0.629165 6.249410 +H 8.797930 -2.082662 6.006935 +H 7.484377 -1.723431 7.108691 +H 10.212643 -0.311927 7.113003 +H 8.892743 0.046768 8.218854 +H 8.989330 -2.308284 9.104505 +H 10.330834 -2.660118 7.994183 diff --git a/structures_3d/PLMFYJJFUUUCRZ-UHFFFAOYSA-M.pdb b/structures_3d/PLMFYJJFUUUCRZ-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..19dbe345085c3933000f775191d8014653d2a83f --- /dev/null +++ b/structures_3d/PLMFYJJFUUUCRZ-UHFFFAOYSA-M.pdb @@ -0,0 +1,60 @@ +HETATM 1 C1 UNL 1 7.073 0.624 0.037 1.00 0.00 C +HETATM 2 C2 UNL 1 5.599 0.802 0.366 1.00 0.00 C +HETATM 3 C3 UNL 1 4.714 -0.020 -0.570 1.00 0.00 C +HETATM 4 C4 UNL 1 3.231 0.161 -0.236 1.00 0.00 C +HETATM 5 C5 UNL 1 2.347 -0.666 -1.172 1.00 0.00 C +HETATM 6 C6 UNL 1 0.848 -0.435 -0.954 1.00 0.00 C +HETATM 7 C7 UNL 1 0.356 -0.910 0.416 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.172 -0.874 0.553 1.00 0.00 C +HETATM 9 C9 UNL 1 -1.750 0.537 0.447 1.00 0.00 C +HETATM 10 C10 UNL 1 -3.167 0.726 1.002 1.00 0.00 C +HETATM 11 N1 UNL 1 -4.314 0.042 0.237 1.00 0.00 N1+ +HETATM 12 C11 UNL 1 -4.433 -1.438 0.583 1.00 0.00 C +HETATM 13 C12 UNL 1 -5.623 0.717 0.682 1.00 0.00 C +HETATM 14 C13 UNL 1 -4.190 0.213 -1.270 1.00 0.00 C +HETATM 15 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 16 H1 UNL 1 7.688 1.221 0.718 1.00 0.00 H +HETATM 17 H2 UNL 1 7.374 -0.423 0.136 1.00 0.00 H +HETATM 18 H3 UNL 1 7.288 0.948 -0.987 1.00 0.00 H +HETATM 19 H4 UNL 1 5.424 0.500 1.405 1.00 0.00 H +HETATM 20 H5 UNL 1 5.339 1.864 0.288 1.00 0.00 H +HETATM 21 H6 UNL 1 4.896 0.283 -1.608 1.00 0.00 H +HETATM 22 H7 UNL 1 4.981 -1.081 -0.491 1.00 0.00 H +HETATM 23 H8 UNL 1 2.964 1.221 -0.318 1.00 0.00 H +HETATM 24 H9 UNL 1 3.060 -0.138 0.804 1.00 0.00 H +HETATM 25 H10 UNL 1 2.585 -0.406 -2.211 1.00 0.00 H +HETATM 26 H11 UNL 1 2.576 -1.732 -1.053 1.00 0.00 H +HETATM 27 H12 UNL 1 0.302 -0.973 -1.738 1.00 0.00 H +HETATM 28 H13 UNL 1 0.626 0.630 -1.086 1.00 0.00 H +HETATM 29 H14 UNL 1 0.689 -1.942 0.581 1.00 0.00 H +HETATM 30 H15 UNL 1 0.801 -0.302 1.211 1.00 0.00 H +HETATM 31 H16 UNL 1 -1.598 -1.513 -0.226 1.00 0.00 H +HETATM 32 H17 UNL 1 -1.440 -1.309 1.523 1.00 0.00 H +HETATM 33 H18 UNL 1 -1.695 0.892 -0.588 1.00 0.00 H +HETATM 34 H19 UNL 1 -1.102 1.212 1.022 1.00 0.00 H +HETATM 35 H20 UNL 1 -3.229 0.395 2.046 1.00 0.00 H +HETATM 36 H21 UNL 1 -3.386 1.801 0.983 1.00 0.00 H +HETATM 37 H22 UNL 1 -5.364 -1.820 0.151 1.00 0.00 H +HETATM 38 H23 UNL 1 -3.594 -1.981 0.152 1.00 0.00 H +HETATM 39 H24 UNL 1 -4.450 -1.543 1.671 1.00 0.00 H +HETATM 40 H25 UNL 1 -6.459 0.226 0.175 1.00 0.00 H +HETATM 41 H26 UNL 1 -5.581 1.774 0.403 1.00 0.00 H +HETATM 42 H27 UNL 1 -5.714 0.606 1.767 1.00 0.00 H +HETATM 43 H28 UNL 1 -4.068 1.278 -1.489 1.00 0.00 H +HETATM 44 H29 UNL 1 -3.329 -0.360 -1.623 1.00 0.00 H +HETATM 45 H30 UNL 1 -5.102 -0.171 -1.739 1.00 0.00 H +CONECT 1 2 16 17 18 +CONECT 2 3 19 20 +CONECT 3 4 21 22 +CONECT 4 5 23 24 +CONECT 5 6 25 26 +CONECT 6 7 27 28 +CONECT 7 8 29 30 +CONECT 8 9 31 32 +CONECT 9 10 33 34 +CONECT 10 11 35 36 +CONECT 11 12 13 14 +CONECT 12 37 38 39 +CONECT 13 40 41 42 +CONECT 14 43 44 45 +END diff --git a/structures_3d/PLMFYJJFUUUCRZ-UHFFFAOYSA-M.sdf b/structures_3d/PLMFYJJFUUUCRZ-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..85c9c610c97e819e2db86e8fa06e9b7ba3e596b6 --- /dev/null +++ b/structures_3d/PLMFYJJFUUUCRZ-UHFFFAOYSA-M.sdf @@ -0,0 +1,94 @@ + + RDKit 3D + + 45 43 0 0 0 0 0 0 0 0999 V2000 + 7.0731 0.6243 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5995 0.8016 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7137 -0.0204 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2313 0.1611 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3472 -0.6658 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8485 -0.4351 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3557 -0.9105 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1723 -0.8736 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7505 0.5372 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1668 0.7263 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3144 0.0424 0.2373 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4332 -1.4380 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6232 0.7165 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1903 0.2130 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6881 1.2207 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3741 -0.4234 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2882 0.9481 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4245 0.4997 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3388 1.8635 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8965 0.2826 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9806 -1.0814 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9638 1.2214 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0600 -0.1380 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5847 -0.4064 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5765 -1.7317 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3024 -0.9735 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6262 0.6301 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6894 -1.9423 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8008 -0.3015 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5983 -1.5133 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4396 -1.3091 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6948 0.8921 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1023 1.2120 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2291 0.3954 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3864 1.8013 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3641 -1.8197 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5939 -1.9813 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4498 -1.5429 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4593 0.2259 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5811 1.7738 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7144 0.6057 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0683 1.2778 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3290 -0.3600 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1020 -0.1709 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 11 14 1 0 + 1 16 1 0 + 1 17 1 0 + 1 18 1 0 + 2 19 1 0 + 2 20 1 0 + 3 21 1 0 + 3 22 1 0 + 4 23 1 0 + 4 24 1 0 + 5 25 1 0 + 5 26 1 0 + 6 27 1 0 + 6 28 1 0 + 7 29 1 0 + 7 30 1 0 + 8 31 1 0 + 8 32 1 0 + 9 33 1 0 + 9 34 1 0 + 10 35 1 0 + 10 36 1 0 + 12 37 1 0 + 12 38 1 0 + 12 39 1 0 + 13 40 1 0 + 13 41 1 0 + 13 42 1 0 + 14 43 1 0 + 14 44 1 0 + 14 45 1 0 +M CHG 2 11 1 15 -1 +M END diff --git a/structures_3d/PLMFYJJFUUUCRZ-UHFFFAOYSA-M.xyz b/structures_3d/PLMFYJJFUUUCRZ-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6f96e07351c429f8f88f698b0df4e3a6a20c71af --- /dev/null +++ b/structures_3d/PLMFYJJFUUUCRZ-UHFFFAOYSA-M.xyz @@ -0,0 +1,47 @@ +45 + +C 7.073115 0.624335 0.036782 +C 5.599455 0.801578 0.366011 +C 4.713678 -0.020445 -0.569988 +C 3.231309 0.161133 -0.235650 +C 2.347182 -0.665785 -1.171787 +C 0.848452 -0.435053 -0.953777 +C 0.355675 -0.910479 0.415787 +C -1.172339 -0.873577 0.552554 +C -1.750459 0.537161 0.446652 +C -3.166793 0.726294 1.002077 +N -4.314443 0.042402 0.237253 +C -4.433181 -1.438024 0.582656 +C -5.623246 0.716535 0.682234 +C -4.190336 0.212972 -1.270417 +Br 0.000000 0.000000 0.000000 +H 7.688070 1.220691 0.718032 +H 7.374107 -0.423427 0.136454 +H 7.288188 0.948090 -0.986576 +H 5.424463 0.499675 1.405210 +H 5.338824 1.863522 0.288266 +H 4.896464 0.282589 -1.608167 +H 4.980561 -1.081416 -0.491180 +H 2.963785 1.221444 -0.318238 +H 3.059951 -0.138006 0.804423 +H 2.584657 -0.406411 -2.211050 +H 2.576480 -1.731739 -1.052801 +H 0.302388 -0.973497 -1.738179 +H 0.626195 0.630056 -1.086164 +H 0.689401 -1.942264 0.581034 +H 0.800764 -0.301501 1.210746 +H -1.598310 -1.513306 -0.225722 +H -1.439574 -1.309053 1.522565 +H -1.694769 0.892053 -0.588035 +H -1.102281 1.212033 1.021982 +H -3.229056 0.395410 2.045573 +H -3.386409 1.801254 0.982706 +H -5.364137 -1.819699 0.151328 +H -3.593891 -1.981307 0.151831 +H -4.449823 -1.542896 1.671140 +H -6.459285 0.225872 0.174551 +H -5.581080 1.773762 0.403325 +H -5.714387 0.605684 1.766940 +H -4.068299 1.277761 -1.488884 +H -3.329047 -0.359979 -1.622903 +H -5.102020 -0.170905 -1.738592 diff --git a/structures_3d/PMDCZENCAXMSOU-UHFFFAOYSA-N.pdb b/structures_3d/PMDCZENCAXMSOU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d2ec1c6f15f5f65dea414485080ff6d61ab3371e --- /dev/null +++ b/structures_3d/PMDCZENCAXMSOU-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 1.977 0.654 0.582 1.00 0.00 C +HETATM 2 C2 UNL 1 1.290 -0.643 0.192 1.00 0.00 C +HETATM 3 N1 UNL 1 -0.147 -0.556 0.350 1.00 0.00 N +HETATM 4 C3 UNL 1 -0.951 -0.009 -0.623 1.00 0.00 C +HETATM 5 O1 UNL 1 -0.535 0.404 -1.701 1.00 0.00 O +HETATM 6 C4 UNL 1 -2.407 0.062 -0.250 1.00 0.00 C +HETATM 7 H1 UNL 1 1.753 0.917 1.621 1.00 0.00 H +HETATM 8 H2 UNL 1 1.646 1.484 -0.051 1.00 0.00 H +HETATM 9 H3 UNL 1 3.062 0.556 0.478 1.00 0.00 H +HETATM 10 H4 UNL 1 1.524 -0.894 -0.848 1.00 0.00 H +HETATM 11 H5 UNL 1 1.638 -1.461 0.830 1.00 0.00 H +HETATM 12 H6 UNL 1 -0.540 -0.755 1.261 1.00 0.00 H +HETATM 13 H7 UNL 1 -2.633 -0.566 0.616 1.00 0.00 H +HETATM 14 H8 UNL 1 -2.667 1.097 -0.017 1.00 0.00 H +HETATM 15 H9 UNL 1 -3.009 -0.290 -1.093 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 10 11 +CONECT 3 4 12 +CONECT 4 5 5 6 +CONECT 6 13 14 15 +END diff --git a/structures_3d/PMDCZENCAXMSOU-UHFFFAOYSA-N.sdf b/structures_3d/PMDCZENCAXMSOU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..48e03e482d462e17d3ca275c19a23bf2fc9ffd41 --- /dev/null +++ b/structures_3d/PMDCZENCAXMSOU-UHFFFAOYSA-N.sdf @@ -0,0 +1,34 @@ + + RDKit 3D + + 15 14 0 0 0 0 0 0 0 0999 V2000 + 1.9770 0.6536 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2898 -0.6427 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1466 -0.5559 0.3505 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9507 -0.0087 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5351 0.4044 -1.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4072 0.0616 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7530 0.9170 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6457 1.4836 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0620 0.5562 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5240 -0.8939 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6377 -1.4611 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5399 -0.7551 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6333 -0.5664 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6671 1.0975 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0093 -0.2899 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 6 13 1 0 + 6 14 1 0 + 6 15 1 0 +M END diff --git a/structures_3d/PMDCZENCAXMSOU-UHFFFAOYSA-N.xyz b/structures_3d/PMDCZENCAXMSOU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ad37b1ee71689d1b22274704abda6a4d5463fd03 --- /dev/null +++ b/structures_3d/PMDCZENCAXMSOU-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +C 1.977041 0.653568 0.581689 +C 1.289764 -0.642747 0.191774 +N -0.146622 -0.555898 0.350466 +C -0.950661 -0.008725 -0.623312 +O -0.535054 0.404398 -1.700642 +C -2.407237 0.061616 -0.250411 +H 1.753032 0.917027 1.620752 +H 1.645721 1.483565 -0.050862 +H 3.061993 0.556188 0.478075 +H 1.523973 -0.893940 -0.848149 +H 1.637668 -1.461128 0.829839 +H -0.539911 -0.755122 1.260641 +H -2.633288 -0.566369 0.615814 +H -2.667094 1.097487 -0.017469 +H -3.009323 -0.289921 -1.092896 diff --git a/structures_3d/PMUNIMVZCACZBB-UHFFFAOYSA-N.pdb b/structures_3d/PMUNIMVZCACZBB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3fc5bcbe3f663b981d5d35f2ea9e31fb5c5a63a9 --- /dev/null +++ b/structures_3d/PMUNIMVZCACZBB-UHFFFAOYSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 C1 UNL 1 0.627 0.987 0.803 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.667 0.369 1.320 1.00 0.00 C +HETATM 3 O1 UNL 1 -0.410 -0.497 2.377 1.00 0.00 O +HETATM 4 N1 UNL 1 1.506 -0.046 0.348 1.00 0.00 N +HETATM 5 CL1 UNL 1 -2.250 2.373 -0.871 1.00 0.00 CL +HETATM 6 H1 UNL 1 0.389 1.636 -0.065 1.00 0.00 H +HETATM 7 H2 UNL 1 1.070 1.550 1.629 1.00 0.00 H +HETATM 8 H3 UNL 1 -1.376 1.160 1.645 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.173 -0.159 0.472 1.00 0.00 H +HETATM 10 H5 UNL 1 0.570 -0.639 2.432 1.00 0.00 H +HETATM 11 H6 UNL 1 1.043 -0.946 0.139 1.00 0.00 H +HETATM 12 H7 UNL 1 2.392 -0.128 0.876 1.00 0.00 H +HETATM 13 H8 UNL 1 -1.199 3.010 -0.271 1.00 0.00 H +CONECT 1 2 4 6 7 +CONECT 2 3 8 9 +CONECT 3 10 +CONECT 4 11 12 +CONECT 5 13 +END diff --git a/structures_3d/PMUNIMVZCACZBB-UHFFFAOYSA-N.sdf b/structures_3d/PMUNIMVZCACZBB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cb06aea45431b26378cf25b0224bbc6d18490291 --- /dev/null +++ b/structures_3d/PMUNIMVZCACZBB-UHFFFAOYSA-N.sdf @@ -0,0 +1,29 @@ + + RDKit 3D + + 13 11 0 0 0 0 0 0 0 0999 V2000 + 0.6271 0.9873 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6669 0.3688 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4096 -0.4972 2.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5059 -0.0461 0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2505 2.3732 -0.8707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3888 1.6357 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0695 1.5499 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3757 1.1596 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1734 -0.1586 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5703 -0.6387 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0432 -0.9461 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3916 -0.1277 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1987 3.0102 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 1 4 1 0 + 1 6 1 0 + 1 7 1 0 + 2 8 1 0 + 2 9 1 0 + 3 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 +M END diff --git a/structures_3d/PMUNIMVZCACZBB-UHFFFAOYSA-N.xyz b/structures_3d/PMUNIMVZCACZBB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..daedc4bc661f4260dbfc5166dcfb2c402d311250 --- /dev/null +++ b/structures_3d/PMUNIMVZCACZBB-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C 0.627098 0.987272 0.802950 +C -0.666878 0.368846 1.320074 +O -0.409558 -0.497176 2.377481 +N 1.505920 -0.046095 0.348123 +Cl -2.250478 2.373158 -0.870673 +H 0.388767 1.635711 -0.065474 +H 1.069509 1.549865 1.628556 +H -1.375679 1.159582 1.644512 +H -1.173350 -0.158586 0.472482 +H 0.570281 -0.638662 2.431944 +H 1.043234 -0.946136 0.139154 +H 2.391639 -0.127720 0.876074 +H -1.198686 3.010175 -0.271387 diff --git a/structures_3d/PMZURENOXWZQFD-UHFFFAOYSA-L.pdb b/structures_3d/PMZURENOXWZQFD-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..121c5207adf15217d391af84486714df83ff59bf --- /dev/null +++ b/structures_3d/PMZURENOXWZQFD-UHFFFAOYSA-L.pdb @@ -0,0 +1,8 @@ +HETATM 1 S1 UNL 1 0.000 0.000 0.000 1.00 0.00 S +HETATM 2 O1 UNL 1 -0.383 0.299 1.392 1.00 0.00 O +HETATM 3 O2 UNL 1 1.381 -0.515 -0.030 1.00 0.00 O +HETATM 4 O3 UNL 1 -0.915 -1.015 -0.554 1.00 0.00 O1- +HETATM 5 O4 UNL 1 -0.083 1.230 -0.808 1.00 0.00 O1- +CONECT 1 2 2 3 3 +CONECT 1 4 5 +END diff --git a/structures_3d/PMZURENOXWZQFD-UHFFFAOYSA-L.sdf b/structures_3d/PMZURENOXWZQFD-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..eb1417e780242446dd6b76da4c6ba16b18b8cc0b --- /dev/null +++ b/structures_3d/PMZURENOXWZQFD-UHFFFAOYSA-L.sdf @@ -0,0 +1,15 @@ + + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3833 0.2991 1.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3811 -0.5150 -0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9147 -1.0145 -0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0831 1.2304 -0.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 +M CHG 2 4 -1 5 -1 +M END diff --git a/structures_3d/PMZURENOXWZQFD-UHFFFAOYSA-L.xyz b/structures_3d/PMZURENOXWZQFD-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c4998bb6e4baff49d38099311f455048b94e9bba --- /dev/null +++ b/structures_3d/PMZURENOXWZQFD-UHFFFAOYSA-L.xyz @@ -0,0 +1,7 @@ +5 + +S 0.000000 0.000001 0.000001 +O -0.383264 0.299071 1.391776 +O 1.381059 -0.514953 -0.029563 +O -0.914724 -1.014535 -0.554410 +O -0.083071 1.230417 -0.807804 diff --git a/structures_3d/PNYRDWUKTXFTPN-UHFFFAOYSA-M.pdb b/structures_3d/PNYRDWUKTXFTPN-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..abf0aa1e301eb0a09d52f6541b872533e21c2024 --- /dev/null +++ b/structures_3d/PNYRDWUKTXFTPN-UHFFFAOYSA-M.pdb @@ -0,0 +1,33 @@ +HETATM 1 I1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 I1- +HETATM 2 C1 UNL 1 -0.395 1.616 -2.137 1.00 0.00 C +HETATM 3 N1 UNL 1 -0.703 0.698 -1.045 1.00 0.00 N1+ +HETATM 4 C2 UNL 1 -1.984 0.357 -0.754 1.00 0.00 C +HETATM 5 C3 UNL 1 -2.265 -0.508 0.277 1.00 0.00 C +HETATM 6 C4 UNL 1 -1.241 -1.051 1.043 1.00 0.00 C +HETATM 7 C5 UNL 1 0.064 -0.683 0.721 1.00 0.00 C +HETATM 8 C6 UNL 1 1.101 -1.208 1.465 1.00 0.00 C +HETATM 9 C7 UNL 1 2.380 -0.828 1.127 1.00 0.00 C +HETATM 10 C8 UNL 1 2.675 0.036 0.099 1.00 0.00 C +HETATM 11 C9 UNL 1 1.616 0.551 -0.636 1.00 0.00 C +HETATM 12 C10 UNL 1 0.322 0.198 -0.331 1.00 0.00 C +HETATM 13 H1 UNL 1 -1.274 1.872 -2.730 1.00 0.00 H +HETATM 14 H2 UNL 1 0.063 2.538 -1.767 1.00 0.00 H +HETATM 15 H3 UNL 1 0.336 1.125 -2.844 1.00 0.00 H +HETATM 16 H4 UNL 1 -2.747 0.804 -1.376 1.00 0.00 H +HETATM 17 H5 UNL 1 -3.285 -0.780 0.509 1.00 0.00 H +HETATM 18 H6 UNL 1 -1.450 -1.744 1.870 1.00 0.00 H +HETATM 19 H7 UNL 1 0.959 -1.895 2.292 1.00 0.00 H +HETATM 20 H8 UNL 1 3.210 -1.240 1.714 1.00 0.00 H +HETATM 21 H9 UNL 1 3.670 0.325 -0.156 1.00 0.00 H +HETATM 22 H10 UNL 1 1.814 1.225 -1.441 1.00 0.00 H +CONECT 2 3 13 14 15 +CONECT 3 4 4 12 +CONECT 4 5 16 +CONECT 5 6 6 17 +CONECT 6 7 18 +CONECT 7 8 8 12 +CONECT 8 9 19 +CONECT 9 10 10 20 +CONECT 10 11 21 +CONECT 11 12 12 22 +END diff --git a/structures_3d/PNYRDWUKTXFTPN-UHFFFAOYSA-M.sdf b/structures_3d/PNYRDWUKTXFTPN-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..468262f9731dceea7f0d73de689ad66cdcd0c7b7 --- /dev/null +++ b/structures_3d/PNYRDWUKTXFTPN-UHFFFAOYSA-M.sdf @@ -0,0 +1,50 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -4.9906 0.7136 -2.4319 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3950 1.6160 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7028 0.6983 -1.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9839 0.3570 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2646 -0.5077 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2405 -1.0514 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0637 -0.6833 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1006 -1.2077 1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3800 -0.8279 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6750 0.0360 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6161 0.5513 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3215 0.1979 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2740 1.8717 -2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0631 2.5377 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3355 1.1251 -2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7473 0.8039 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2851 -0.7799 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4498 -1.7439 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9586 -1.8946 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2098 -1.2403 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6699 0.3248 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8137 1.2255 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 3 1 0 + 12 7 1 0 + 2 13 1 0 + 2 14 1 0 + 2 15 1 0 + 4 16 1 0 + 5 17 1 0 + 6 18 1 0 + 8 19 1 0 + 9 20 1 0 + 10 21 1 0 + 11 22 1 0 +M CHG 2 1 -1 3 1 +M END diff --git a/structures_3d/PNYRDWUKTXFTPN-UHFFFAOYSA-M.xyz b/structures_3d/PNYRDWUKTXFTPN-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2760ed60972e10812ba0873ede8edec2d03b1d48 --- /dev/null +++ b/structures_3d/PNYRDWUKTXFTPN-UHFFFAOYSA-M.xyz @@ -0,0 +1,24 @@ +22 + +I -4.990559 0.713629 -2.431906 +C -0.395005 1.615968 -2.137296 +N -0.702800 0.698255 -1.044751 +C -1.983864 0.356961 -0.753586 +C -2.264584 -0.507706 0.276725 +C -1.240531 -1.051446 1.043136 +C 0.063741 -0.683265 0.721363 +C 1.100594 -1.207670 1.465389 +C 2.379990 -0.827910 1.127007 +C 2.674998 0.036017 0.099011 +C 1.616058 0.551298 -0.636034 +C 0.321519 0.197870 -0.331362 +H -1.274050 1.871683 -2.730125 +H 0.063105 2.537658 -1.766864 +H 0.335541 1.125056 -2.843899 +H -2.747286 0.803913 -1.375860 +H -3.285086 -0.779924 0.509071 +H -1.449830 -1.743858 1.869706 +H 0.958569 -1.894632 2.291954 +H 3.209784 -1.240278 1.713505 +H 3.669872 0.324766 -0.156115 +H 1.813745 1.225459 -1.441444 diff --git a/structures_3d/POULHZVOKOAJMA-UHFFFAOYSA-N.pdb b/structures_3d/POULHZVOKOAJMA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cb654c6113d4bbe323f6c6254e97ab6f745ca1f5 --- /dev/null +++ b/structures_3d/POULHZVOKOAJMA-UHFFFAOYSA-N.pdb @@ -0,0 +1,52 @@ +HETATM 1 C1 UNL 1 6.123 0.067 -1.088 1.00 0.00 C +HETATM 2 C2 UNL 1 4.630 -0.028 -0.964 1.00 0.00 C +HETATM 3 C3 UNL 1 4.235 -0.591 0.397 1.00 0.00 C +HETATM 4 C4 UNL 1 2.737 -0.883 0.520 1.00 0.00 C +HETATM 5 C5 UNL 1 1.870 0.375 0.434 1.00 0.00 C +HETATM 6 C6 UNL 1 0.397 0.124 0.780 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.319 -0.772 -0.234 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.790 -1.025 0.111 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.665 0.226 0.007 1.00 0.00 C +HETATM 10 C10 UNL 1 -4.140 -0.109 0.243 1.00 0.00 C +HETATM 11 C11 UNL 1 -5.017 1.140 0.144 1.00 0.00 C +HETATM 12 C12 UNL 1 -6.483 0.811 0.377 1.00 0.00 C +HETATM 13 O1 UNL 1 6.844 -0.682 -1.726 1.00 0.00 O +HETATM 14 O2 UNL 1 6.641 1.098 -0.394 1.00 0.00 O +HETATM 15 H1 UNL 1 4.205 0.967 -1.136 1.00 0.00 H +HETATM 16 H2 UNL 1 4.266 -0.673 -1.772 1.00 0.00 H +HETATM 17 H3 UNL 1 4.543 0.101 1.191 1.00 0.00 H +HETATM 18 H4 UNL 1 4.786 -1.524 0.575 1.00 0.00 H +HETATM 19 H5 UNL 1 2.448 -1.597 -0.259 1.00 0.00 H +HETATM 20 H6 UNL 1 2.563 -1.376 1.484 1.00 0.00 H +HETATM 21 H7 UNL 1 1.933 0.811 -0.570 1.00 0.00 H +HETATM 22 H8 UNL 1 2.260 1.126 1.132 1.00 0.00 H +HETATM 23 H9 UNL 1 0.325 -0.316 1.781 1.00 0.00 H +HETATM 24 H10 UNL 1 -0.102 1.099 0.825 1.00 0.00 H +HETATM 25 H11 UNL 1 0.182 -1.746 -0.279 1.00 0.00 H +HETATM 26 H12 UNL 1 -0.246 -0.332 -1.236 1.00 0.00 H +HETATM 27 H13 UNL 1 -2.175 -1.786 -0.579 1.00 0.00 H +HETATM 28 H14 UNL 1 -1.864 -1.447 1.120 1.00 0.00 H +HETATM 29 H15 UNL 1 -2.546 0.678 -0.985 1.00 0.00 H +HETATM 30 H16 UNL 1 -2.347 0.971 0.745 1.00 0.00 H +HETATM 31 H17 UNL 1 -4.259 -0.564 1.234 1.00 0.00 H +HETATM 32 H18 UNL 1 -4.471 -0.849 -0.495 1.00 0.00 H +HETATM 33 H19 UNL 1 -4.903 1.597 -0.846 1.00 0.00 H +HETATM 34 H20 UNL 1 -4.693 1.882 0.883 1.00 0.00 H +HETATM 35 H21 UNL 1 -6.847 0.094 -0.367 1.00 0.00 H +HETATM 36 H22 UNL 1 -6.635 0.381 1.372 1.00 0.00 H +HETATM 37 H23 UNL 1 -7.091 1.717 0.301 1.00 0.00 H +HETATM 38 H24 UNL 1 7.605 1.035 -0.559 1.00 0.00 H +CONECT 1 2 13 13 14 +CONECT 2 3 15 16 +CONECT 3 4 17 18 +CONECT 4 5 19 20 +CONECT 5 6 21 22 +CONECT 6 7 23 24 +CONECT 7 8 25 26 +CONECT 8 9 27 28 +CONECT 9 10 29 30 +CONECT 10 11 31 32 +CONECT 11 12 33 34 +CONECT 12 35 36 37 +CONECT 14 38 +END diff --git a/structures_3d/POULHZVOKOAJMA-UHFFFAOYSA-N.sdf b/structures_3d/POULHZVOKOAJMA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4b81d195fc8a999ea4b67306fef8f9ed3d0e57b2 --- /dev/null +++ b/structures_3d/POULHZVOKOAJMA-UHFFFAOYSA-N.sdf @@ -0,0 +1,80 @@ + + RDKit 3D + + 38 37 0 0 0 0 0 0 0 0999 V2000 + 6.1231 0.0671 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6298 -0.0275 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2353 -0.5911 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7372 -0.8835 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8698 0.3752 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3974 0.1243 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3186 -0.7720 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7901 -1.0247 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6653 0.2265 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1400 -0.1087 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0166 1.1396 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4826 0.8107 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8436 -0.6817 -1.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6408 1.0977 -0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2049 0.9671 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2658 -0.6734 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5432 0.1007 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7862 -1.5235 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4477 -1.5973 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5626 -1.3761 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9335 0.8106 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2600 1.1264 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3245 -0.3160 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1015 1.0988 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1818 -1.7459 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2460 -0.3318 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1748 -1.7863 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8642 -1.4473 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5458 0.6779 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3466 0.9713 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2593 -0.5641 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4715 -0.8491 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9034 1.5966 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6930 1.8817 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8468 0.0944 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6350 0.3809 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0910 1.7174 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6049 1.0349 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 1 13 2 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 6 23 1 0 + 6 24 1 0 + 7 25 1 0 + 7 26 1 0 + 8 27 1 0 + 8 28 1 0 + 9 29 1 0 + 9 30 1 0 + 10 31 1 0 + 10 32 1 0 + 11 33 1 0 + 11 34 1 0 + 12 35 1 0 + 12 36 1 0 + 12 37 1 0 + 14 38 1 0 +M END diff --git a/structures_3d/POULHZVOKOAJMA-UHFFFAOYSA-N.xyz b/structures_3d/POULHZVOKOAJMA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0ea2d6db61808b0ba0a13d75bd42b68136122453 --- /dev/null +++ b/structures_3d/POULHZVOKOAJMA-UHFFFAOYSA-N.xyz @@ -0,0 +1,40 @@ +38 + +C 6.123113 0.067136 -1.088195 +C 4.629795 -0.027546 -0.964162 +C 4.235325 -0.591079 0.396659 +C 2.737191 -0.883451 0.520161 +C 1.869800 0.375202 0.434073 +C 0.397369 0.124341 0.779777 +C -0.318586 -0.772035 -0.234103 +C -1.790054 -1.024662 0.110994 +C -2.665253 0.226470 0.007349 +C -4.139993 -0.108685 0.242862 +C -5.016597 1.139602 0.143861 +C -6.482584 0.810705 0.376667 +O 6.843589 -0.681745 -1.725935 +O 6.640756 1.097728 -0.394062 +H 4.204865 0.967116 -1.135807 +H 4.265831 -0.673384 -1.771520 +H 4.543176 0.100665 1.190656 +H 4.786211 -1.523516 0.575017 +H 2.447734 -1.597277 -0.259155 +H 2.562605 -1.376142 1.484480 +H 1.933461 0.810618 -0.569702 +H 2.259994 1.126352 1.131960 +H 0.324514 -0.315991 1.781482 +H -0.101530 1.098802 0.824961 +H 0.181781 -1.745880 -0.278696 +H -0.245964 -0.331768 -1.235852 +H -2.174835 -1.786291 -0.578786 +H -1.864190 -1.447297 1.120382 +H -2.545785 0.677911 -0.984886 +H -2.346619 0.971339 0.744749 +H -4.259301 -0.564111 1.233547 +H -4.471481 -0.849114 -0.495340 +H -4.903414 1.596644 -0.846088 +H -4.692957 1.881742 0.882904 +H -6.846823 0.094438 -0.366722 +H -6.634984 0.380943 1.371862 +H -7.091030 1.717368 0.301385 +H 7.604869 1.034851 -0.559242 diff --git a/structures_3d/PPTXVXKCQZKFBN-UHFFFAOYSA-N.pdb b/structures_3d/PPTXVXKCQZKFBN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f0dff8ef2cf2574161338a3b62d1193f550a0318 --- /dev/null +++ b/structures_3d/PPTXVXKCQZKFBN-UHFFFAOYSA-N.pdb @@ -0,0 +1,58 @@ +HETATM 1 C1 UNL 1 -3.914 1.820 -0.123 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.745 2.225 0.507 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.649 1.363 0.562 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.687 0.069 -0.011 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.891 -0.328 -0.649 1.00 0.00 C +HETATM 6 C6 UNL 1 -3.985 0.552 -0.697 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.988 -1.599 -1.232 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.919 -2.490 -1.193 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.736 -2.111 -0.569 1.00 0.00 C +HETATM 10 C10 UNL 1 -0.587 -0.841 0.024 1.00 0.00 C +HETATM 11 C11 UNL 1 0.698 -0.480 0.676 1.00 0.00 C +HETATM 12 C12 UNL 1 0.917 -0.788 2.035 1.00 0.00 C +HETATM 13 C13 UNL 1 2.096 -0.438 2.679 1.00 0.00 C +HETATM 14 C14 UNL 1 3.097 0.226 1.977 1.00 0.00 C +HETATM 15 C15 UNL 1 2.930 0.549 0.623 1.00 0.00 C +HETATM 16 C16 UNL 1 3.954 1.221 -0.066 1.00 0.00 C +HETATM 17 C17 UNL 1 3.814 1.558 -1.411 1.00 0.00 C +HETATM 18 C18 UNL 1 2.647 1.226 -2.085 1.00 0.00 C +HETATM 19 C19 UNL 1 1.621 0.557 -1.413 1.00 0.00 C +HETATM 20 C20 UNL 1 1.728 0.200 -0.047 1.00 0.00 C +HETATM 21 O1 UNL 1 -0.010 -1.437 2.810 1.00 0.00 O +HETATM 22 O2 UNL 1 0.308 -2.995 -0.519 1.00 0.00 O +HETATM 23 H1 UNL 1 -4.769 2.488 -0.169 1.00 0.00 H +HETATM 24 H2 UNL 1 -2.681 3.212 0.957 1.00 0.00 H +HETATM 25 H3 UNL 1 -0.751 1.718 1.065 1.00 0.00 H +HETATM 26 H4 UNL 1 -4.911 0.254 -1.186 1.00 0.00 H +HETATM 27 H5 UNL 1 -3.909 -1.909 -1.723 1.00 0.00 H +HETATM 28 H6 UNL 1 -2.030 -3.469 -1.648 1.00 0.00 H +HETATM 29 H7 UNL 1 2.236 -0.686 3.727 1.00 0.00 H +HETATM 30 H8 UNL 1 4.014 0.488 2.499 1.00 0.00 H +HETATM 31 H9 UNL 1 4.876 1.489 0.445 1.00 0.00 H +HETATM 32 H10 UNL 1 4.615 2.077 -1.929 1.00 0.00 H +HETATM 33 H11 UNL 1 2.529 1.484 -3.134 1.00 0.00 H +HETATM 34 H12 UNL 1 0.723 0.313 -1.977 1.00 0.00 H +HETATM 35 H13 UNL 1 -0.734 -1.733 2.234 1.00 0.00 H +HETATM 36 H14 UNL 1 0.091 -3.786 -1.038 1.00 0.00 H +CONECT 1 2 2 6 23 +CONECT 2 3 24 +CONECT 3 4 4 25 +CONECT 4 5 10 +CONECT 5 6 6 7 +CONECT 6 26 +CONECT 7 8 8 27 +CONECT 8 9 28 +CONECT 9 10 10 22 +CONECT 10 11 +CONECT 11 12 12 20 +CONECT 12 13 21 +CONECT 13 14 14 29 +CONECT 14 15 30 +CONECT 15 16 16 20 +CONECT 16 17 31 +CONECT 17 18 18 32 +CONECT 18 19 33 +CONECT 19 20 20 34 +CONECT 21 35 +CONECT 22 36 +END diff --git a/structures_3d/PPTXVXKCQZKFBN-UHFFFAOYSA-N.sdf b/structures_3d/PPTXVXKCQZKFBN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3d7f363e86c846f28f2431b8b623ae672879b6a0 --- /dev/null +++ b/structures_3d/PPTXVXKCQZKFBN-UHFFFAOYSA-N.sdf @@ -0,0 +1,80 @@ + + RDKit 3D + + 36 39 0 0 0 0 0 0 0 0999 V2000 + -3.9135 1.8199 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7454 2.2254 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6487 1.3626 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6868 0.0690 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8905 -0.3276 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9850 0.5519 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9884 -1.5991 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9193 -2.4899 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7359 -2.1111 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5872 -0.8413 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6981 -0.4795 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9166 -0.7876 2.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0965 -0.4379 2.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0968 0.2258 1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9301 0.5490 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9535 1.2207 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8136 1.5577 -1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6469 1.2262 -2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6209 0.5574 -1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7282 0.2000 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0095 -1.4369 2.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3083 -2.9954 -0.5189 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7692 2.4883 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6806 3.2124 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7507 1.7179 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9106 0.2540 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9093 -1.9086 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0298 -3.4694 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2363 -0.6859 3.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0140 0.4882 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8760 1.4887 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6153 2.0771 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5292 1.4843 -3.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7229 0.3133 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7337 -1.7332 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0911 -3.7862 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 12 21 1 0 + 9 22 1 0 + 6 1 1 0 + 10 4 1 0 + 20 11 1 0 + 20 15 1 0 + 1 23 1 0 + 2 24 1 0 + 3 25 1 0 + 6 26 1 0 + 7 27 1 0 + 8 28 1 0 + 13 29 1 0 + 14 30 1 0 + 16 31 1 0 + 17 32 1 0 + 18 33 1 0 + 19 34 1 0 + 21 35 1 0 + 22 36 1 0 +M END diff --git a/structures_3d/PPTXVXKCQZKFBN-UHFFFAOYSA-N.xyz b/structures_3d/PPTXVXKCQZKFBN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1318b6ead971028bd45da306a96ad860b42d9f7b --- /dev/null +++ b/structures_3d/PPTXVXKCQZKFBN-UHFFFAOYSA-N.xyz @@ -0,0 +1,38 @@ +36 + +C -3.913507 1.819907 -0.123493 +C -2.745429 2.225403 0.506690 +C -1.648743 1.362563 0.562098 +C -1.686777 0.068986 -0.011028 +C -2.890547 -0.327557 -0.649299 +C -3.984990 0.551883 -0.697287 +C -2.988427 -1.599102 -1.231744 +C -1.919316 -2.489873 -1.192774 +C -0.735865 -2.111077 -0.569462 +C -0.587184 -0.841255 0.023562 +C 0.698092 -0.479542 0.676115 +C 0.916608 -0.787597 2.034886 +C 2.096465 -0.437941 2.679119 +C 3.096795 0.225781 1.976704 +C 2.930118 0.548987 0.623357 +C 3.953521 1.220707 -0.066155 +C 3.813584 1.557717 -1.411055 +C 2.646937 1.226192 -2.085243 +C 1.620937 0.557435 -1.413393 +C 1.728158 0.200002 -0.047199 +O -0.009528 -1.436879 2.810192 +O 0.308285 -2.995434 -0.518946 +H -4.769156 2.488303 -0.168987 +H -2.680642 3.212386 0.957416 +H -0.750650 1.717862 1.065119 +H -4.910602 0.253978 -1.185777 +H -3.909312 -1.908601 -1.722649 +H -2.029827 -3.469390 -1.647652 +H 2.236251 -0.685929 3.727366 +H 4.013955 0.488204 2.499252 +H 4.876032 1.488748 0.444786 +H 4.615281 2.077060 -1.928794 +H 2.529182 1.484281 -3.134207 +H 0.722891 0.313277 -1.977220 +H -0.733716 -1.733242 2.233608 +H 0.091123 -3.786243 -1.037906 diff --git a/structures_3d/PPWHTZKZQNXVAE-UHFFFAOYSA-N.pdb b/structures_3d/PPWHTZKZQNXVAE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fb48dbb1e9d152e1ca8e2b9b1ae00b40de604b2d --- /dev/null +++ b/structures_3d/PPWHTZKZQNXVAE-UHFFFAOYSA-N.pdb @@ -0,0 +1,65 @@ +HETATM 1 C1 UNL 1 -6.064 -0.660 -0.733 1.00 0.00 C +HETATM 2 C2 UNL 1 -6.245 0.582 0.078 1.00 0.00 C +HETATM 3 C3 UNL 1 -5.311 0.681 1.213 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.860 0.733 0.969 1.00 0.00 C +HETATM 5 N1 UNL 1 -3.282 -0.433 0.371 1.00 0.00 N +HETATM 6 C5 UNL 1 -1.891 -0.351 0.012 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.230 -1.421 -0.581 1.00 0.00 C +HETATM 8 C7 UNL 1 0.106 -1.364 -0.930 1.00 0.00 C +HETATM 9 C8 UNL 1 0.817 -0.227 -0.690 1.00 0.00 C +HETATM 10 C9 UNL 1 0.201 0.859 -0.103 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.134 0.778 0.235 1.00 0.00 C +HETATM 12 C11 UNL 1 2.242 -0.149 -1.054 1.00 0.00 C +HETATM 13 O1 UNL 1 2.726 -1.178 -1.590 1.00 0.00 O +HETATM 14 O2 UNL 1 2.972 1.005 -0.805 1.00 0.00 O +HETATM 15 C12 UNL 1 4.329 1.106 -1.139 1.00 0.00 C +HETATM 16 C13 UNL 1 5.135 0.111 -0.381 1.00 0.00 C +HETATM 17 N2 UNL 1 5.121 0.205 1.030 1.00 0.00 N +HETATM 18 C14 UNL 1 3.897 -0.110 1.686 1.00 0.00 C +HETATM 19 C15 UNL 1 6.274 -0.414 1.659 1.00 0.00 C +HETATM 20 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 21 H1 UNL 1 -6.004 -1.531 -0.076 1.00 0.00 H +HETATM 22 H2 UNL 1 -6.978 -0.819 -1.414 1.00 0.00 H +HETATM 23 H3 UNL 1 -5.202 -0.605 -1.415 1.00 0.00 H +HETATM 24 H4 UNL 1 -7.282 0.595 0.503 1.00 0.00 H +HETATM 25 H5 UNL 1 -6.184 1.464 -0.616 1.00 0.00 H +HETATM 26 H6 UNL 1 -5.574 1.583 1.858 1.00 0.00 H +HETATM 27 H7 UNL 1 -5.510 -0.233 1.870 1.00 0.00 H +HETATM 28 H8 UNL 1 -3.557 1.602 0.313 1.00 0.00 H +HETATM 29 H9 UNL 1 -3.330 0.877 1.965 1.00 0.00 H +HETATM 30 H10 UNL 1 -3.732 -1.333 0.184 1.00 0.00 H +HETATM 31 H11 UNL 1 -1.780 -2.348 -0.785 1.00 0.00 H +HETATM 32 H12 UNL 1 0.589 -2.215 -1.390 1.00 0.00 H +HETATM 33 H13 UNL 1 0.798 1.760 0.077 1.00 0.00 H +HETATM 34 H14 UNL 1 -1.568 1.654 0.693 1.00 0.00 H +HETATM 35 H15 UNL 1 4.388 0.938 -2.241 1.00 0.00 H +HETATM 36 H16 UNL 1 4.658 2.150 -0.941 1.00 0.00 H +HETATM 37 H17 UNL 1 4.825 -0.945 -0.637 1.00 0.00 H +HETATM 38 H18 UNL 1 6.194 0.168 -0.735 1.00 0.00 H +HETATM 39 H19 UNL 1 3.082 0.610 1.569 1.00 0.00 H +HETATM 40 H20 UNL 1 3.533 -1.096 1.315 1.00 0.00 H +HETATM 41 H21 UNL 1 4.099 -0.285 2.774 1.00 0.00 H +HETATM 42 H22 UNL 1 7.187 0.110 1.316 1.00 0.00 H +HETATM 43 H23 UNL 1 6.233 -0.399 2.745 1.00 0.00 H +HETATM 44 H24 UNL 1 6.312 -1.451 1.263 1.00 0.00 H +HETATM 45 H25 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 24 25 +CONECT 3 4 26 27 +CONECT 4 5 28 29 +CONECT 5 6 30 +CONECT 6 7 11 11 +CONECT 7 8 8 31 +CONECT 8 9 32 +CONECT 9 10 10 12 +CONECT 10 11 33 +CONECT 11 34 +CONECT 12 13 13 14 +CONECT 14 15 +CONECT 15 16 35 36 +CONECT 16 17 37 38 +CONECT 17 18 19 +CONECT 18 39 40 41 +CONECT 19 42 43 44 +CONECT 20 45 +END diff --git a/structures_3d/PPWHTZKZQNXVAE-UHFFFAOYSA-N.sdf b/structures_3d/PPWHTZKZQNXVAE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f4c540c3297e45ba8aeb02a85e2ca73ff7b87aa0 --- /dev/null +++ b/structures_3d/PPWHTZKZQNXVAE-UHFFFAOYSA-N.sdf @@ -0,0 +1,94 @@ + + RDKit 3D + + 45 44 0 0 0 0 0 0 0 0999 V2000 + -6.0636 -0.6600 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2453 0.5816 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3111 0.6812 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8598 0.7332 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2824 -0.4332 0.3711 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8914 -0.3508 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2302 -1.4212 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1062 -1.3637 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8174 -0.2270 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2006 0.8589 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1343 0.7776 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2417 -0.1491 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7256 -1.1783 -1.5903 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9725 1.0053 -0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3288 1.1056 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1349 0.1109 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1207 0.2045 1.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8975 -0.1097 1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2740 -0.4137 1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0038 -1.5315 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9781 -0.8195 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2022 -0.6054 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2815 0.5946 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1842 1.4636 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5742 1.5833 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5101 -0.2332 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5575 1.6016 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3295 0.8772 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7315 -1.3333 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7802 -2.3482 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5895 -2.2154 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7978 1.7598 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5679 1.6539 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3881 0.9375 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6575 2.1496 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8248 -0.9449 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1940 0.1679 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0816 0.6103 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5335 -1.0960 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0992 -0.2846 2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1874 0.1099 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2334 -0.3987 2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3123 -1.4508 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 9 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 1 0 + 11 6 2 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 2 24 1 0 + 2 25 1 0 + 3 26 1 0 + 3 27 1 0 + 4 28 1 0 + 4 29 1 0 + 5 30 1 0 + 7 31 1 0 + 8 32 1 0 + 10 33 1 0 + 11 34 1 0 + 15 35 1 0 + 15 36 1 0 + 16 37 1 0 + 16 38 1 0 + 18 39 1 0 + 18 40 1 0 + 18 41 1 0 + 19 42 1 0 + 19 43 1 0 + 19 44 1 0 + 20 45 1 0 +M END diff --git a/structures_3d/PPWHTZKZQNXVAE-UHFFFAOYSA-N.xyz b/structures_3d/PPWHTZKZQNXVAE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6f7b28bcd116b22ba3558a4636d33a1af2aa80e0 --- /dev/null +++ b/structures_3d/PPWHTZKZQNXVAE-UHFFFAOYSA-N.xyz @@ -0,0 +1,47 @@ +45 + +C -6.063576 -0.660037 -0.732985 +C -6.245265 0.581553 0.078015 +C -5.311111 0.681197 1.213158 +C -3.859844 0.733245 0.969202 +N -3.282420 -0.433250 0.371071 +C -1.891381 -0.350763 0.012271 +C -1.230217 -1.421152 -0.581403 +C 0.106237 -1.363663 -0.929533 +C 0.817419 -0.226997 -0.690361 +C 0.200566 0.858887 -0.102995 +C -1.134303 0.777588 0.235394 +C 2.241701 -0.149067 -1.054358 +O 2.725550 -1.178263 -1.590319 +O 2.972467 1.005265 -0.805391 +C 4.328751 1.105588 -1.139172 +C 5.134888 0.110880 -0.381236 +N 5.120715 0.204548 1.030467 +C 3.897484 -0.109675 1.686086 +C 6.273992 -0.413698 1.658650 +Cl 0.682834 0.000000 0.000000 +H -6.003762 -1.531475 -0.076056 +H -6.978123 -0.819452 -1.413776 +H -5.202230 -0.605444 -1.414674 +H -7.281528 0.594645 0.503379 +H -6.184169 1.463625 -0.616251 +H -5.574210 1.583251 1.857713 +H -5.510067 -0.233181 1.869857 +H -3.557461 1.601648 0.313334 +H -3.329525 0.877223 1.964646 +H -3.731542 -1.333297 0.184012 +H -1.780202 -2.348151 -0.785018 +H 0.589482 -2.215398 -1.390195 +H 0.797816 1.759794 0.076719 +H -1.567885 1.653949 0.693006 +H 4.388052 0.937529 -2.240512 +H 4.657515 2.149596 -0.940944 +H 4.824784 -0.944947 -0.636933 +H 6.193960 0.167879 -0.735318 +H 3.081645 0.610278 1.568994 +H 3.533490 -1.095975 1.314981 +H 4.099200 -0.284612 2.773879 +H 7.187384 0.109881 1.315867 +H 6.233431 -0.398719 2.745097 +H 6.312294 -1.450836 1.263163 +H -0.682834 0.000000 0.000000 diff --git a/structures_3d/PQBAWAQIRZIWIV-UHFFFAOYSA-N.pdb b/structures_3d/PQBAWAQIRZIWIV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ed7d224d7be0a8a5c78413a600f583b143ead269 --- /dev/null +++ b/structures_3d/PQBAWAQIRZIWIV-UHFFFAOYSA-N.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 UNL 1 2.159 -0.168 0.145 1.00 0.00 C +HETATM 2 N1 UNL 1 0.696 -0.053 0.037 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 0.109 1.159 0.171 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.272 1.289 0.083 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.050 0.160 -0.140 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.433 -1.078 -0.267 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.048 -1.163 -0.172 1.00 0.00 C +HETATM 8 H1 UNL 1 2.397 -0.340 1.198 1.00 0.00 H +HETATM 9 H2 UNL 1 2.619 0.757 -0.213 1.00 0.00 H +HETATM 10 H3 UNL 1 2.500 -1.003 -0.473 1.00 0.00 H +HETATM 11 H4 UNL 1 0.753 2.016 0.350 1.00 0.00 H +HETATM 12 H5 UNL 1 -1.741 2.265 0.189 1.00 0.00 H +HETATM 13 H6 UNL 1 -3.133 0.244 -0.211 1.00 0.00 H +HETATM 14 H7 UNL 1 -2.028 -1.972 -0.438 1.00 0.00 H +HETATM 15 H8 UNL 1 0.473 -2.112 -0.261 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 3 7 +CONECT 3 4 11 +CONECT 4 5 5 12 +CONECT 5 6 13 +CONECT 6 7 7 14 +CONECT 7 15 +END diff --git a/structures_3d/PQBAWAQIRZIWIV-UHFFFAOYSA-N.sdf b/structures_3d/PQBAWAQIRZIWIV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..033d8f3ce9f9f012bbd0320df5154916423f46cc --- /dev/null +++ b/structures_3d/PQBAWAQIRZIWIV-UHFFFAOYSA-N.sdf @@ -0,0 +1,36 @@ + + RDKit 3D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 2.1595 -0.1679 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6957 -0.0527 0.0371 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1090 1.1589 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2722 1.2888 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0496 0.1597 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4328 -1.0781 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0485 -1.1629 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3974 -0.3399 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6194 0.7570 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5000 -1.0027 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7526 2.0156 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7411 2.2649 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1335 0.2438 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0285 -1.9724 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4726 -2.1120 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 2 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 3 11 1 0 + 4 12 1 0 + 5 13 1 0 + 6 14 1 0 + 7 15 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/PQBAWAQIRZIWIV-UHFFFAOYSA-N.xyz b/structures_3d/PQBAWAQIRZIWIV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ea9de96bb667ace9a0b3fe30d47e2e1dcac453bf --- /dev/null +++ b/structures_3d/PQBAWAQIRZIWIV-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +C 2.159495 -0.167942 0.144964 +N 0.695711 -0.052681 0.037088 +C 0.109007 1.158881 0.171490 +C -1.272249 1.288773 0.083265 +C -2.049626 0.159698 -0.139618 +C -1.432793 -1.078064 -0.267150 +C -0.048479 -1.162874 -0.172251 +H 2.397428 -0.339919 1.197551 +H 2.619370 0.756973 -0.212573 +H 2.500010 -1.002709 -0.473097 +H 0.752577 2.015595 0.350482 +H -1.741072 2.264880 0.189368 +H -3.133492 0.243776 -0.210935 +H -2.028488 -1.972383 -0.437967 +H 0.472599 -2.112004 -0.260617 diff --git a/structures_3d/PQNASZJZHFPQLE-LURJTMIESA-N.pdb b/structures_3d/PQNASZJZHFPQLE-LURJTMIESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..36929e6ae94140d9311cb6d8c059fc792d2f36c0 --- /dev/null +++ b/structures_3d/PQNASZJZHFPQLE-LURJTMIESA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 3.884 -0.208 0.868 1.00 0.00 C +HETATM 2 N1 UNL 1 2.556 -0.626 1.302 1.00 0.00 N +HETATM 3 C2 UNL 1 1.494 0.248 0.791 1.00 0.00 C +HETATM 4 C3 UNL 1 1.251 0.070 -0.712 1.00 0.00 C +HETATM 5 C4 UNL 1 0.076 0.908 -1.233 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.244 0.137 -1.376 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.860 -0.390 -0.075 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.160 -1.156 -0.376 1.00 0.00 C +HETATM 9 O1 UNL 1 -3.392 -1.856 -1.349 1.00 0.00 O +HETATM 10 O2 UNL 1 -4.091 -1.028 0.598 1.00 0.00 O +HETATM 11 N2 UNL 1 -2.119 0.727 0.867 1.00 0.00 N +HETATM 12 H1 UNL 1 4.093 0.829 1.149 1.00 0.00 H +HETATM 13 H2 UNL 1 4.014 -0.324 -0.212 1.00 0.00 H +HETATM 14 H3 UNL 1 4.635 -0.841 1.350 1.00 0.00 H +HETATM 15 H4 UNL 1 2.529 -0.597 2.322 1.00 0.00 H +HETATM 16 H5 UNL 1 1.714 1.297 1.025 1.00 0.00 H +HETATM 17 H6 UNL 1 0.583 -0.005 1.340 1.00 0.00 H +HETATM 18 H7 UNL 1 1.104 -0.989 -0.956 1.00 0.00 H +HETATM 19 H8 UNL 1 2.149 0.394 -1.253 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.062 1.810 -0.627 1.00 0.00 H +HETATM 21 H10 UNL 1 0.342 1.261 -2.239 1.00 0.00 H +HETATM 22 H11 UNL 1 -1.969 0.791 -1.880 1.00 0.00 H +HETATM 23 H12 UNL 1 -1.082 -0.704 -2.064 1.00 0.00 H +HETATM 24 H13 UNL 1 -1.189 -1.107 0.408 1.00 0.00 H +HETATM 25 H14 UNL 1 -4.833 -1.587 0.282 1.00 0.00 H +HETATM 26 H15 UNL 1 -2.747 1.392 0.415 1.00 0.00 H +HETATM 27 H16 UNL 1 -2.676 0.341 1.636 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 15 +CONECT 3 4 16 17 +CONECT 4 5 18 19 +CONECT 5 6 20 21 +CONECT 6 7 22 23 +CONECT 7 8 11 24 +CONECT 8 9 9 10 +CONECT 10 25 +CONECT 11 26 27 +END diff --git a/structures_3d/PQNASZJZHFPQLE-LURJTMIESA-N.sdf b/structures_3d/PQNASZJZHFPQLE-LURJTMIESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7714b8a171069e294568f393b96a1c353cd31991 --- /dev/null +++ b/structures_3d/PQNASZJZHFPQLE-LURJTMIESA-N.sdf @@ -0,0 +1,58 @@ + + RDKit 3D + + 27 26 0 0 0 0 0 0 0 0999 V2000 + 3.8837 -0.2078 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5564 -0.6256 1.3019 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4938 0.2482 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2511 0.0702 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0761 0.9080 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2438 0.1367 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8600 -0.3897 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1601 -1.1560 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3919 -1.8558 -1.3485 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0914 -1.0284 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1190 0.7267 0.8673 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0928 0.8294 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0141 -0.3236 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6354 -0.8413 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5291 -0.5966 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7143 1.2969 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5831 -0.0048 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1040 -0.9889 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1485 0.3941 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0621 1.8103 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3415 1.2612 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9687 0.7908 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0822 -0.7039 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1890 -1.1072 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8329 -1.5867 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 1.3925 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6764 0.3407 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 11 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 6 22 1 0 + 6 23 1 0 + 7 24 1 0 + 10 25 1 0 + 11 26 1 0 + 11 27 1 0 +M END diff --git a/structures_3d/PQNASZJZHFPQLE-LURJTMIESA-N.xyz b/structures_3d/PQNASZJZHFPQLE-LURJTMIESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..db81bb034d57a89f65b47b88b11cee04ed2454e6 --- /dev/null +++ b/structures_3d/PQNASZJZHFPQLE-LURJTMIESA-N.xyz @@ -0,0 +1,29 @@ +27 + +C 3.883686 -0.207812 0.867684 +N 2.556408 -0.625576 1.301857 +C 1.493809 0.248207 0.791002 +C 1.251134 0.070197 -0.712397 +C 0.076110 0.908044 -1.233372 +C -1.243841 0.136679 -1.375661 +C -1.860005 -0.389699 -0.074717 +C -3.160085 -1.155980 -0.376230 +O -3.391872 -1.855829 -1.348530 +O -4.091443 -1.028401 0.598470 +N -2.118951 0.726673 0.867257 +H 4.092770 0.829426 1.148678 +H 4.014079 -0.323602 -0.211947 +H 4.635382 -0.841306 1.349549 +H 2.529071 -0.596586 2.321566 +H 1.714331 1.296929 1.024913 +H 0.583132 -0.004847 1.340032 +H 1.104003 -0.988902 -0.956164 +H 2.148501 0.394082 -1.253490 +H -0.062115 1.810270 -0.626733 +H 0.341531 1.261213 -2.238789 +H -1.968712 0.790807 -1.879861 +H -1.082160 -0.703861 -2.063697 +H -1.188972 -1.107156 0.408339 +H -4.832867 -1.586715 0.281723 +H -2.746513 1.392459 0.414734 +H -2.676410 0.340661 1.635785 diff --git a/structures_3d/PQXKWPLDPFFDJP-IMJSIDKUSA-N.pdb b/structures_3d/PQXKWPLDPFFDJP-IMJSIDKUSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ff2d79a4d1e0ebd25319faa1cf8663c975986bb --- /dev/null +++ b/structures_3d/PQXKWPLDPFFDJP-IMJSIDKUSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 C1 UNL 1 -1.965 -0.145 -0.073 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.567 -0.314 0.405 1.00 0.00 C +HETATM 3 O1 UNL 1 -0.021 0.840 1.059 1.00 0.00 O +HETATM 4 C3 UNL 1 0.563 0.477 -0.200 1.00 0.00 C +HETATM 5 C4 UNL 1 1.969 0.000 -0.110 1.00 0.00 C +HETATM 6 H1 UNL 1 -2.180 -0.868 -0.866 1.00 0.00 H +HETATM 7 H2 UNL 1 -2.146 0.859 -0.469 1.00 0.00 H +HETATM 8 H3 UNL 1 -2.668 -0.320 0.748 1.00 0.00 H +HETATM 9 H4 UNL 1 -0.374 -1.285 0.839 1.00 0.00 H +HETATM 10 H5 UNL 1 0.378 1.116 -1.052 1.00 0.00 H +HETATM 11 H6 UNL 1 2.217 -0.603 -0.988 1.00 0.00 H +HETATM 12 H7 UNL 1 2.140 -0.610 0.783 1.00 0.00 H +HETATM 13 H8 UNL 1 2.654 0.853 -0.076 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 4 9 +CONECT 3 4 +CONECT 4 5 10 +CONECT 5 11 12 13 +END diff --git a/structures_3d/PQXKWPLDPFFDJP-IMJSIDKUSA-N.sdf b/structures_3d/PQXKWPLDPFFDJP-IMJSIDKUSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b652f250be7d435079f7a5aa2b329ff7d4a0b492 --- /dev/null +++ b/structures_3d/PQXKWPLDPFFDJP-IMJSIDKUSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + -1.9650 -0.1453 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5674 -0.3136 0.4052 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0211 0.8404 1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5633 0.4768 -0.1996 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9687 0.0004 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1801 -0.8681 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1464 0.8592 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6677 -0.3197 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3741 -1.2851 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3783 1.1160 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2170 -0.6033 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1401 -0.6102 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6543 0.8526 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 2 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 1 + 4 10 1 6 + 5 11 1 0 + 5 12 1 0 + 5 13 1 0 +M END diff --git a/structures_3d/PQXKWPLDPFFDJP-IMJSIDKUSA-N.xyz b/structures_3d/PQXKWPLDPFFDJP-IMJSIDKUSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..62c59b0cc53cd2f9a196f9cd7109f3e403aebebb --- /dev/null +++ b/structures_3d/PQXKWPLDPFFDJP-IMJSIDKUSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C -1.965009 -0.145324 -0.072733 +C -0.567401 -0.313580 0.405179 +O -0.021119 0.840398 1.058828 +C 0.563300 0.476770 -0.199574 +C 1.968652 0.000363 -0.109906 +H -2.180072 -0.868073 -0.865653 +H -2.146373 0.859181 -0.468998 +H -2.667732 -0.319701 0.747823 +H -0.374062 -1.285138 0.838831 +H 0.378313 1.115983 -1.051949 +H 2.217047 -0.603274 -0.988120 +H 2.140116 -0.610172 0.782730 +H 2.654341 0.852567 -0.076458 diff --git a/structures_3d/PQXKWPLDPFFDJP-ZXZARUISSA-N.pdb b/structures_3d/PQXKWPLDPFFDJP-ZXZARUISSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9bd7cdf7c2d10a1dea70a2ee6794feec1dd62e68 --- /dev/null +++ b/structures_3d/PQXKWPLDPFFDJP-ZXZARUISSA-N.pdb @@ -0,0 +1,18 @@ +HETATM 1 C1 UNL 1 -1.971 0.004 0.038 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.571 -0.462 0.213 1.00 0.00 C +HETATM 3 C3 UNL 1 0.582 0.284 -0.406 1.00 0.00 C +HETATM 4 O1 UNL 1 0.059 -0.915 -0.993 1.00 0.00 O +HETATM 5 C4 UNL 1 1.961 0.154 0.134 1.00 0.00 C +HETATM 6 H1 UNL 1 -2.656 -0.849 0.041 1.00 0.00 H +HETATM 7 H2 UNL 1 -2.109 0.548 -0.903 1.00 0.00 H +HETATM 8 H3 UNL 1 -2.251 0.670 0.860 1.00 0.00 H +HETATM 9 H4 UNL 1 -0.418 -1.037 1.116 1.00 0.00 H +HETATM 10 H5 UNL 1 0.406 1.221 -0.916 1.00 0.00 H +HETATM 11 H6 UNL 1 2.694 0.269 -0.671 1.00 0.00 H +HETATM 12 H7 UNL 1 2.127 -0.819 0.609 1.00 0.00 H +HETATM 13 H8 UNL 1 2.148 0.933 0.879 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 4 9 +CONECT 3 4 5 10 +CONECT 5 11 12 13 +END diff --git a/structures_3d/PQXKWPLDPFFDJP-ZXZARUISSA-N.sdf b/structures_3d/PQXKWPLDPFFDJP-ZXZARUISSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..89cf6b4ec262d426bbdaa31e1b27f9b2b25663fc --- /dev/null +++ b/structures_3d/PQXKWPLDPFFDJP-ZXZARUISSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + -1.9714 0.0044 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5707 -0.4619 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5822 0.2841 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0590 -0.9155 -0.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9612 0.1535 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6562 -0.8491 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1094 0.5478 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2511 0.6701 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4176 -1.0368 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4058 1.2210 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6936 0.2687 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1269 -0.8190 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1478 0.9326 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 4 2 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 3 10 1 0 + 5 11 1 0 + 5 12 1 0 + 5 13 1 0 +M END diff --git a/structures_3d/PQXKWPLDPFFDJP-ZXZARUISSA-N.xyz b/structures_3d/PQXKWPLDPFFDJP-ZXZARUISSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..283e4b32d60071ded9a53bc9b9156baae380bc77 --- /dev/null +++ b/structures_3d/PQXKWPLDPFFDJP-ZXZARUISSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C -1.971353 0.004375 0.037621 +C -0.570699 -0.461858 0.213156 +C 0.582153 0.284089 -0.406002 +O 0.058983 -0.915470 -0.993112 +C 1.961179 0.153536 0.133683 +H -2.656216 -0.849140 0.041497 +H -2.109447 0.547778 -0.902908 +H -2.251091 0.670143 0.859715 +H -0.417648 -1.036785 1.116148 +H 0.405776 1.221047 -0.916259 +H 2.693615 0.268680 -0.671189 +H 2.126924 -0.819032 0.608648 +H 2.147824 0.932637 0.879003 diff --git a/structures_3d/PRJMXDUROWQFSX-UHFFFAOYSA-N.pdb b/structures_3d/PRJMXDUROWQFSX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8fb8862d47baf3e5d4b41524c6f4c9a8e2edf2db --- /dev/null +++ b/structures_3d/PRJMXDUROWQFSX-UHFFFAOYSA-N.pdb @@ -0,0 +1,68 @@ +HETATM 1 C1 UNL 1 -5.634 0.028 0.805 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.542 0.547 2.235 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.331 -0.179 0.051 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.075 0.117 0.621 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.883 -0.086 -0.088 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.546 0.172 0.458 1.00 0.00 C +HETATM 7 C7 UNL 1 0.545 0.085 -0.325 1.00 0.00 C +HETATM 8 C8 UNL 1 0.426 -0.295 -1.758 1.00 0.00 C +HETATM 9 O1 UNL 1 -0.833 -0.694 -2.194 1.00 0.00 O +HETATM 10 C9 UNL 1 -1.978 -0.547 -1.393 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.201 -0.852 -1.991 1.00 0.00 C +HETATM 12 C11 UNL 1 -4.382 -0.677 -1.271 1.00 0.00 C +HETATM 13 O2 UNL 1 -5.635 -0.944 -1.759 1.00 0.00 O +HETATM 14 C12 UNL 1 -5.731 -1.459 -3.081 1.00 0.00 C +HETATM 15 O3 UNL 1 1.369 -0.265 -2.542 1.00 0.00 O +HETATM 16 C13 UNL 1 1.851 0.314 0.209 1.00 0.00 C +HETATM 17 C14 UNL 1 2.329 1.359 0.994 1.00 0.00 C +HETATM 18 C15 UNL 1 3.700 1.125 1.249 1.00 0.00 C +HETATM 19 C16 UNL 1 4.019 -0.061 0.623 1.00 0.00 C +HETATM 20 O4 UNL 1 2.905 -0.549 -0.001 1.00 0.00 O +HETATM 21 C17 UNL 1 5.247 -0.817 0.527 1.00 0.00 C +HETATM 22 O5 UNL 1 5.391 -1.899 -0.029 1.00 0.00 O +HETATM 23 O6 UNL 1 6.248 -0.141 1.167 1.00 0.00 O +HETATM 24 C18 UNL 1 7.535 -0.774 1.154 1.00 0.00 C +HETATM 25 C19 UNL 1 8.289 -0.402 -0.109 1.00 0.00 C +HETATM 26 O7 UNL 1 -0.462 0.457 1.811 1.00 0.00 O +HETATM 27 H1 UNL 1 -6.167 -0.930 0.834 1.00 0.00 H +HETATM 28 H2 UNL 1 -6.250 0.734 0.233 1.00 0.00 H +HETATM 29 H3 UNL 1 -6.545 0.641 2.664 1.00 0.00 H +HETATM 30 H4 UNL 1 -4.970 -0.137 2.872 1.00 0.00 H +HETATM 31 H5 UNL 1 -5.071 1.534 2.273 1.00 0.00 H +HETATM 32 H6 UNL 1 -3.033 0.530 1.625 1.00 0.00 H +HETATM 33 H7 UNL 1 -3.195 -1.211 -3.015 1.00 0.00 H +HETATM 34 H8 UNL 1 -5.218 -2.422 -3.168 1.00 0.00 H +HETATM 35 H9 UNL 1 -6.790 -1.626 -3.298 1.00 0.00 H +HETATM 36 H10 UNL 1 -5.351 -0.739 -3.813 1.00 0.00 H +HETATM 37 H11 UNL 1 1.739 2.199 1.337 1.00 0.00 H +HETATM 38 H12 UNL 1 4.377 1.743 1.824 1.00 0.00 H +HETATM 39 H13 UNL 1 8.081 -0.405 2.029 1.00 0.00 H +HETATM 40 H14 UNL 1 7.448 -1.861 1.265 1.00 0.00 H +HETATM 41 H15 UNL 1 8.369 0.686 -0.203 1.00 0.00 H +HETATM 42 H16 UNL 1 7.765 -0.760 -1.001 1.00 0.00 H +HETATM 43 H17 UNL 1 9.295 -0.831 -0.100 1.00 0.00 H +HETATM 44 H18 UNL 1 -1.105 -0.102 2.281 1.00 0.00 H +CONECT 1 2 3 27 28 +CONECT 2 29 30 31 +CONECT 3 4 12 12 +CONECT 4 5 5 32 +CONECT 5 6 10 +CONECT 6 7 7 26 +CONECT 7 8 16 +CONECT 8 9 15 15 +CONECT 9 10 +CONECT 10 11 11 +CONECT 11 12 33 +CONECT 12 13 +CONECT 13 14 +CONECT 14 34 35 36 +CONECT 16 17 17 20 +CONECT 17 18 37 +CONECT 18 19 19 38 +CONECT 19 20 21 +CONECT 21 22 22 23 +CONECT 23 24 +CONECT 24 25 39 40 +CONECT 25 41 42 43 +CONECT 26 44 +END diff --git a/structures_3d/PRJMXDUROWQFSX-UHFFFAOYSA-N.sdf b/structures_3d/PRJMXDUROWQFSX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1ebed942c69f556772b70f7042175a9bccef9663 --- /dev/null +++ b/structures_3d/PRJMXDUROWQFSX-UHFFFAOYSA-N.sdf @@ -0,0 +1,95 @@ + + RDKit 3D + + 44 46 0 0 0 0 0 0 0 0999 V2000 + -5.6337 0.0284 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5421 0.5466 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3308 -0.1788 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0754 0.1168 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8830 -0.0856 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5462 0.1723 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5452 0.0846 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4264 -0.2946 -1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8331 -0.6944 -2.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9785 -0.5469 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2006 -0.8522 -1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3817 -0.6766 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6352 -0.9438 -1.7587 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7310 -1.4589 -3.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3691 -0.2645 -2.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8509 0.3141 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3288 1.3593 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6999 1.1254 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0195 -0.0614 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9055 -0.5486 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2465 -0.8174 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3909 -1.8993 -0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2480 -0.1408 1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5351 -0.7739 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2892 -0.4021 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4617 0.4569 1.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1668 -0.9304 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2496 0.7340 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5453 0.6406 2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9701 -0.1367 2.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0709 1.5344 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0332 0.5302 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1948 -1.2105 -3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2181 -2.4224 -3.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7905 -1.6256 -3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3509 -0.7387 -3.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7392 2.1993 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3767 1.7428 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0809 -0.4055 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4479 -1.8608 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3695 0.6859 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7645 -0.7602 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2952 -0.8309 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1054 -0.1015 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 8 15 2 0 + 7 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 24 25 1 0 + 6 26 1 0 + 3 12 2 0 + 20 16 1 0 + 10 5 1 0 + 1 27 1 0 + 1 28 1 0 + 2 29 1 0 + 2 30 1 0 + 2 31 1 0 + 4 32 1 0 + 11 33 1 0 + 14 34 1 0 + 14 35 1 0 + 14 36 1 0 + 17 37 1 0 + 18 38 1 0 + 24 39 1 0 + 24 40 1 0 + 25 41 1 0 + 25 42 1 0 + 25 43 1 0 + 26 44 1 0 +M END diff --git a/structures_3d/PRJMXDUROWQFSX-UHFFFAOYSA-N.xyz b/structures_3d/PRJMXDUROWQFSX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..115a9fc149fd29dfb186657d5c8481c577419fc5 --- /dev/null +++ b/structures_3d/PRJMXDUROWQFSX-UHFFFAOYSA-N.xyz @@ -0,0 +1,46 @@ +44 + +C -5.633711 0.028432 0.804638 +C -5.542098 0.546633 2.235138 +C -4.330847 -0.178834 0.050770 +C -3.075368 0.116764 0.621280 +C -1.883034 -0.085613 -0.087938 +C -0.546193 0.172258 0.458140 +C 0.545240 0.084589 -0.324621 +C 0.426398 -0.294620 -1.758141 +O -0.833113 -0.694383 -2.194245 +C -1.978478 -0.546855 -1.393218 +C -3.200619 -0.852180 -1.991385 +C -4.381720 -0.676590 -1.270826 +O -5.635234 -0.943758 -1.758688 +C -5.731012 -1.458923 -3.081050 +O 1.369116 -0.264522 -2.542298 +C 1.850933 0.314093 0.209099 +C 2.328796 1.359269 0.993877 +C 3.699854 1.125422 1.249277 +C 4.019480 -0.061423 0.622563 +O 2.905480 -0.548617 -0.000517 +C 5.246529 -0.817436 0.527257 +O 5.390869 -1.899329 -0.028863 +O 6.248013 -0.140756 1.167308 +C 7.535070 -0.773930 1.153776 +C 8.289153 -0.402144 -0.109175 +O -0.461745 0.456944 1.810994 +H -6.166773 -0.930364 0.833534 +H -6.249610 0.734020 0.232816 +H -6.545331 0.640579 2.663857 +H -4.970142 -0.136689 2.871518 +H -5.070941 1.534354 2.272680 +H -3.033228 0.530239 1.624518 +H -3.194757 -1.210510 -3.014821 +H -5.218114 -2.422416 -3.167895 +H -6.790488 -1.625600 -3.298164 +H -5.350929 -0.738734 -3.812943 +H 1.739190 2.199329 1.336842 +H 4.376741 1.742823 1.823597 +H 8.080886 -0.405470 2.028600 +H 7.447939 -1.860766 1.265474 +H 8.369492 0.685873 -0.202576 +H 7.764518 -0.760227 -1.000553 +H 9.295195 -0.830935 -0.100499 +H -1.105410 -0.101522 2.280861 diff --git a/structures_3d/PROQIPRRNZUXQM-ZXXIGWHRSA-N.pdb b/structures_3d/PROQIPRRNZUXQM-ZXXIGWHRSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1e0d47eb3d991e2fc0f5f6e2c0cb58b80c269d9c --- /dev/null +++ b/structures_3d/PROQIPRRNZUXQM-ZXXIGWHRSA-N.pdb @@ -0,0 +1,67 @@ +HETATM 1 C1 UNL 1 -2.249 0.101 -1.991 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.971 0.685 -0.583 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.051 1.909 -0.738 1.00 0.00 C +HETATM 4 C4 UNL 1 0.413 1.614 -0.379 1.00 0.00 C +HETATM 5 C5 UNL 1 0.899 0.182 -0.724 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.042 -0.940 -0.156 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.337 -0.323 0.398 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.488 -1.277 0.740 1.00 0.00 C +HETATM 9 C9 UNL 1 -3.743 -0.388 0.719 1.00 0.00 C +HETATM 10 C10 UNL 1 -3.287 0.985 0.168 1.00 0.00 C +HETATM 11 O1 UNL 1 -4.284 1.571 -0.656 1.00 0.00 O +HETATM 12 O2 UNL 1 -4.744 -0.978 -0.106 1.00 0.00 O +HETATM 13 C11 UNL 1 0.631 -1.879 0.864 1.00 0.00 C +HETATM 14 C12 UNL 1 1.622 -1.155 1.766 1.00 0.00 C +HETATM 15 C13 UNL 1 2.703 -0.551 0.914 1.00 0.00 C +HETATM 16 C14 UNL 1 2.355 0.057 -0.305 1.00 0.00 C +HETATM 17 C15 UNL 1 3.367 0.603 -1.111 1.00 0.00 C +HETATM 18 C16 UNL 1 4.701 0.553 -0.705 1.00 0.00 C +HETATM 19 C17 UNL 1 5.028 -0.035 0.509 1.00 0.00 C +HETATM 20 C18 UNL 1 4.042 -0.584 1.324 1.00 0.00 C +HETATM 21 O3 UNL 1 6.342 -0.055 0.871 1.00 0.00 O +HETATM 22 H1 UNL 1 -1.323 -0.107 -2.536 1.00 0.00 H +HETATM 23 H2 UNL 1 -2.818 0.810 -2.604 1.00 0.00 H +HETATM 24 H3 UNL 1 -2.817 -0.832 -1.958 1.00 0.00 H +HETATM 25 H4 UNL 1 -1.094 2.293 -1.766 1.00 0.00 H +HETATM 26 H5 UNL 1 -1.394 2.739 -0.108 1.00 0.00 H +HETATM 27 H6 UNL 1 1.047 2.362 -0.872 1.00 0.00 H +HETATM 28 H7 UNL 1 0.546 1.788 0.699 1.00 0.00 H +HETATM 29 H8 UNL 1 0.873 0.081 -1.818 1.00 0.00 H +HETATM 30 H9 UNL 1 -0.321 -1.586 -1.001 1.00 0.00 H +HETATM 31 H10 UNL 1 -1.087 0.202 1.334 1.00 0.00 H +HETATM 32 H11 UNL 1 -2.347 -1.718 1.732 1.00 0.00 H +HETATM 33 H12 UNL 1 -2.562 -2.101 0.022 1.00 0.00 H +HETATM 34 H13 UNL 1 -4.168 -0.276 1.721 1.00 0.00 H +HETATM 35 H14 UNL 1 -3.089 1.661 1.010 1.00 0.00 H +HETATM 36 H15 UNL 1 -5.049 1.764 -0.084 1.00 0.00 H +HETATM 37 H16 UNL 1 -4.861 -0.379 -0.871 1.00 0.00 H +HETATM 38 H17 UNL 1 -0.112 -2.400 1.475 1.00 0.00 H +HETATM 39 H18 UNL 1 1.166 -2.663 0.310 1.00 0.00 H +HETATM 40 H19 UNL 1 1.130 -0.369 2.349 1.00 0.00 H +HETATM 41 H20 UNL 1 2.050 -1.875 2.472 1.00 0.00 H +HETATM 42 H21 UNL 1 3.120 1.080 -2.056 1.00 0.00 H +HETATM 43 H22 UNL 1 5.480 0.978 -1.331 1.00 0.00 H +HETATM 44 H23 UNL 1 4.304 -1.045 2.272 1.00 0.00 H +HETATM 45 H24 UNL 1 6.418 -0.500 1.731 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 7 10 +CONECT 3 4 25 26 +CONECT 4 5 27 28 +CONECT 5 6 16 29 +CONECT 6 7 13 30 +CONECT 7 8 31 +CONECT 8 9 32 33 +CONECT 9 10 12 34 +CONECT 10 11 35 +CONECT 11 36 +CONECT 12 37 +CONECT 13 14 38 39 +CONECT 14 15 40 41 +CONECT 15 16 16 20 +CONECT 16 17 +CONECT 17 18 18 42 +CONECT 18 19 43 +CONECT 19 20 20 21 +CONECT 20 44 +CONECT 21 45 +END diff --git a/structures_3d/PROQIPRRNZUXQM-ZXXIGWHRSA-N.sdf b/structures_3d/PROQIPRRNZUXQM-ZXXIGWHRSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b2dbd5ab29d092c8f38d1d8ca6ed22b4890167a1 --- /dev/null +++ b/structures_3d/PROQIPRRNZUXQM-ZXXIGWHRSA-N.sdf @@ -0,0 +1,98 @@ + + RDKit 3D + + 45 48 0 0 0 0 0 0 0 0999 V2000 + -2.2487 0.1013 -1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9713 0.6851 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0512 1.9093 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4134 1.6136 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8985 0.1818 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0417 -0.9402 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3365 -0.3233 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4876 -1.2766 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7427 -0.3884 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2871 0.9850 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2842 1.5706 -0.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7440 -0.9784 -0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6313 -1.8787 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6222 -1.1548 1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7027 -0.5507 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3554 0.0572 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3674 0.6028 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7007 0.5527 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0275 -0.0350 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0425 -0.5838 1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3423 -0.0553 0.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3232 -0.1075 -2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8182 0.8096 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8172 -0.8322 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0938 2.2926 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3936 2.7394 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0468 2.3624 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5461 1.7877 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8731 0.0811 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3214 -1.5858 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0865 0.2021 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3468 -1.7183 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5622 -2.1006 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1684 -0.2760 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0887 1.6612 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0493 1.7642 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8611 -0.3792 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1123 -2.4004 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1658 -2.6633 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1302 -0.3688 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0505 -1.8754 2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1202 1.0805 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4798 0.9777 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3038 -1.0453 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4177 -0.4999 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 9 12 1 0 + 6 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 7 2 1 0 + 10 2 1 0 + 16 5 1 0 + 20 15 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 3 25 1 0 + 3 26 1 0 + 4 27 1 0 + 4 28 1 0 + 5 29 1 0 + 6 30 1 0 + 7 31 1 0 + 8 32 1 0 + 8 33 1 0 + 9 34 1 0 + 10 35 1 0 + 11 36 1 0 + 12 37 1 0 + 13 38 1 0 + 13 39 1 0 + 14 40 1 0 + 14 41 1 0 + 17 42 1 0 + 18 43 1 0 + 20 44 1 0 + 21 45 1 0 +M END diff --git a/structures_3d/PROQIPRRNZUXQM-ZXXIGWHRSA-N.xyz b/structures_3d/PROQIPRRNZUXQM-ZXXIGWHRSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4ea2bdebbf3852f8b6645f9bc816b7f8cd1b8360 --- /dev/null +++ b/structures_3d/PROQIPRRNZUXQM-ZXXIGWHRSA-N.xyz @@ -0,0 +1,47 @@ +45 + +C -2.248720 0.101265 -1.991296 +C -1.971330 0.685148 -0.583149 +C -1.051171 1.909307 -0.738193 +C 0.413377 1.613595 -0.378695 +C 0.898505 0.181824 -0.723665 +C -0.041673 -0.940205 -0.156048 +C -1.336550 -0.323261 0.398099 +C -2.487646 -1.276608 0.739985 +C -3.742688 -0.388415 0.719153 +C -3.287079 0.985004 0.168256 +O -4.284187 1.570566 -0.656256 +O -4.743961 -0.978359 -0.106216 +C 0.631256 -1.878663 0.863725 +C 1.622202 -1.154785 1.765711 +C 2.702707 -0.550685 0.913707 +C 2.355355 0.057163 -0.305040 +C 3.367371 0.602793 -1.110811 +C 4.700704 0.552657 -0.705159 +C 5.027506 -0.034960 0.509114 +C 4.042496 -0.583819 1.324484 +O 6.342276 -0.055317 0.871203 +H -1.323229 -0.107465 -2.536484 +H -2.818209 0.809625 -2.603812 +H -2.817170 -0.832168 -1.958247 +H -1.093819 2.292600 -1.765711 +H -1.393561 2.739417 -0.107783 +H 1.046831 2.362399 -0.871951 +H 0.546118 1.787689 0.698546 +H 0.873111 0.081143 -1.817958 +H -0.321440 -1.585770 -1.000811 +H -1.086529 0.202074 1.333652 +H -2.346843 -1.718329 1.732291 +H -2.562230 -2.100600 0.021526 +H -4.168400 -0.275989 1.721444 +H -3.088671 1.661159 1.009969 +H -5.049277 1.764178 -0.083866 +H -4.861134 -0.379221 -0.870650 +H -0.112313 -2.400383 1.475141 +H 1.165817 -2.663327 0.309514 +H 1.130227 -0.368820 2.349481 +H 2.050487 -1.875397 2.472100 +H 3.120194 1.080456 -2.056129 +H 5.479830 0.977733 -1.330994 +H 4.303771 -1.045319 2.271731 +H 6.417689 -0.499932 1.730955 diff --git a/structures_3d/PTFCDOFLOPIGGS-UHFFFAOYSA-N.pdb b/structures_3d/PTFCDOFLOPIGGS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c39d2e063c1b6f7f4fe68fab429a66b7789ffd80 --- /dev/null +++ b/structures_3d/PTFCDOFLOPIGGS-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 ZN1 UNL 1 0.000 0.000 0.000 1.00 0.00 ZN2+ +END diff --git a/structures_3d/PTFCDOFLOPIGGS-UHFFFAOYSA-N.sdf b/structures_3d/PTFCDOFLOPIGGS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f83aaa8408d2cfe96a68fbaa469a97acf6a22b86 --- /dev/null +++ b/structures_3d/PTFCDOFLOPIGGS-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Zn 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 2 +M END diff --git a/structures_3d/PTFCDOFLOPIGGS-UHFFFAOYSA-N.xyz b/structures_3d/PTFCDOFLOPIGGS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9242241eabdb02a8f92e1ef946da2eb31576e4cf --- /dev/null +++ b/structures_3d/PTFCDOFLOPIGGS-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Zn 0.000000 0.000000 0.000000 diff --git a/structures_3d/PUUSSSIBPPTKTP-UHFFFAOYSA-N.pdb b/structures_3d/PUUSSSIBPPTKTP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..34c5bedf66bf6acf06d0ccdb0346d04f72a48050 --- /dev/null +++ b/structures_3d/PUUSSSIBPPTKTP-UHFFFAOYSA-N.pdb @@ -0,0 +1,48 @@ +HETATM 1 N1 UNL 1 4.343 -0.432 -1.175 1.00 0.00 N +HETATM 2 C1 UNL 1 3.452 -0.920 -0.129 1.00 0.00 C +HETATM 3 C2 UNL 1 2.333 0.077 0.184 1.00 0.00 C +HETATM 4 C3 UNL 1 1.389 0.310 -1.000 1.00 0.00 C +HETATM 5 C4 UNL 1 0.293 1.345 -0.726 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.607 1.125 0.497 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.585 -0.067 0.489 1.00 0.00 C +HETATM 8 P1 UNL 1 -2.488 -0.138 2.096 1.00 0.00 P +HETATM 9 O1 UNL 1 -3.705 0.710 2.247 1.00 0.00 O +HETATM 10 O2 UNL 1 -2.704 -1.708 2.368 1.00 0.00 O +HETATM 11 O3 UNL 1 -1.403 0.151 3.248 1.00 0.00 O +HETATM 12 P2 UNL 1 -2.732 -0.084 -0.931 1.00 0.00 P +HETATM 13 O4 UNL 1 -3.972 -0.908 -0.868 1.00 0.00 O +HETATM 14 O5 UNL 1 -1.808 -0.633 -2.136 1.00 0.00 O +HETATM 15 O6 UNL 1 -2.992 1.416 -1.422 1.00 0.00 O +HETATM 16 O7 UNL 1 -0.840 -1.325 0.428 1.00 0.00 O +HETATM 17 H1 UNL 1 5.110 -1.091 -1.300 1.00 0.00 H +HETATM 18 H2 UNL 1 4.768 0.446 -0.879 1.00 0.00 H +HETATM 19 H3 UNL 1 3.022 -1.878 -0.440 1.00 0.00 H +HETATM 20 H4 UNL 1 4.036 -1.102 0.779 1.00 0.00 H +HETATM 21 H5 UNL 1 2.767 1.032 0.505 1.00 0.00 H +HETATM 22 H6 UNL 1 1.769 -0.318 1.035 1.00 0.00 H +HETATM 23 H7 UNL 1 1.968 0.672 -1.859 1.00 0.00 H +HETATM 24 H8 UNL 1 0.952 -0.639 -1.320 1.00 0.00 H +HETATM 25 H9 UNL 1 0.787 2.317 -0.591 1.00 0.00 H +HETATM 26 H10 UNL 1 -0.320 1.456 -1.626 1.00 0.00 H +HETATM 27 H11 UNL 1 0.033 1.062 1.383 1.00 0.00 H +HETATM 28 H12 UNL 1 -1.205 2.035 0.630 1.00 0.00 H +HETATM 29 H13 UNL 1 -2.030 -2.240 1.892 1.00 0.00 H +HETATM 30 H14 UNL 1 -1.836 0.172 4.124 1.00 0.00 H +HETATM 31 H15 UNL 1 -2.333 -0.864 -2.927 1.00 0.00 H +HETATM 32 H16 UNL 1 -3.738 1.498 -2.046 1.00 0.00 H +HETATM 33 H17 UNL 1 -0.723 -1.508 -0.529 1.00 0.00 H +CONECT 1 2 17 18 +CONECT 2 3 19 20 +CONECT 3 4 21 22 +CONECT 4 5 23 24 +CONECT 5 6 25 26 +CONECT 6 7 27 28 +CONECT 7 8 12 16 +CONECT 8 9 9 10 11 +CONECT 10 29 +CONECT 11 30 +CONECT 12 13 13 14 15 +CONECT 14 31 +CONECT 15 32 +CONECT 16 33 +END diff --git a/structures_3d/PUUSSSIBPPTKTP-UHFFFAOYSA-N.sdf b/structures_3d/PUUSSSIBPPTKTP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2f380060a42d9d2c259c281e4188a61fe9a11059 --- /dev/null +++ b/structures_3d/PUUSSSIBPPTKTP-UHFFFAOYSA-N.sdf @@ -0,0 +1,70 @@ + + RDKit 3D + + 33 32 0 0 0 0 0 0 0 0999 V2000 + 4.3427 -0.4318 -1.1752 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4518 -0.9199 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3332 0.0770 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3893 0.3104 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2932 1.3451 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6068 1.1248 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5847 -0.0668 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4877 -0.1376 2.0956 P 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7047 0.7102 2.2467 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7045 -1.7082 2.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4029 0.1515 3.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7323 -0.0842 -0.9311 P 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9716 -0.9085 -0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8085 -0.6334 -2.1355 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9916 1.4160 -1.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8398 -1.3248 0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1099 -1.0912 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7678 0.4462 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0217 -1.8780 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0357 -1.1024 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7667 1.0323 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7686 -0.3180 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9680 0.6721 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9515 -0.6389 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7870 2.3172 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3195 1.4557 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0331 1.0621 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2052 2.0353 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0298 -2.2401 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8362 0.1724 4.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3333 -0.8637 -2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7383 1.4982 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7229 -1.5083 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 8 11 1 0 + 7 12 1 0 + 12 13 2 0 + 12 14 1 0 + 12 15 1 0 + 7 16 1 0 + 1 17 1 0 + 1 18 1 0 + 2 19 1 0 + 2 20 1 0 + 3 21 1 0 + 3 22 1 0 + 4 23 1 0 + 4 24 1 0 + 5 25 1 0 + 5 26 1 0 + 6 27 1 0 + 6 28 1 0 + 10 29 1 0 + 11 30 1 0 + 14 31 1 0 + 15 32 1 0 + 16 33 1 0 +M END diff --git a/structures_3d/PUUSSSIBPPTKTP-UHFFFAOYSA-N.xyz b/structures_3d/PUUSSSIBPPTKTP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fa3d5562c337f2e6cd0b01cc8425117845dfefa1 --- /dev/null +++ b/structures_3d/PUUSSSIBPPTKTP-UHFFFAOYSA-N.xyz @@ -0,0 +1,35 @@ +33 + +N 4.342693 -0.431763 -1.175197 +C 3.451762 -0.919851 -0.129401 +C 2.333238 0.077049 0.183760 +C 1.389267 0.310406 -1.000215 +C 0.293218 1.345102 -0.725639 +C -0.606783 1.124813 0.496835 +C -1.584658 -0.066820 0.488864 +P -2.487740 -0.137616 2.095559 +O -3.704738 0.710189 2.246716 +O -2.704454 -1.708240 2.367929 +O -1.402888 0.151460 3.248178 +P -2.732306 -0.084223 -0.931099 +O -3.971608 -0.908456 -0.867593 +O -1.808464 -0.633442 -2.135544 +O -2.991628 1.416012 -1.421793 +O -0.839828 -1.324797 0.427772 +H 5.109912 -1.091232 -1.299557 +H 4.767841 0.446237 -0.879254 +H 3.021671 -1.878049 -0.440375 +H 4.035726 -1.102416 0.779451 +H 2.766654 1.032334 0.505160 +H 1.768564 -0.317982 1.035497 +H 1.967978 0.672090 -1.859417 +H 0.951545 -0.638869 -1.320223 +H 0.786991 2.317201 -0.591380 +H -0.319503 1.455689 -1.626074 +H 0.033112 1.062083 1.383246 +H -1.205193 2.035336 0.630351 +H -2.029756 -2.240061 1.892075 +H -1.836174 0.172398 4.123526 +H -2.333275 -0.863720 -2.927350 +H -3.738281 1.498187 -2.045536 +H -0.722896 -1.508325 -0.529274 diff --git a/structures_3d/PUZPDOWCWNUUKD-UHFFFAOYSA-M.pdb b/structures_3d/PUZPDOWCWNUUKD-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4e889952727717c236c9cae7a8f32b7ecc1477e8 --- /dev/null +++ b/structures_3d/PUZPDOWCWNUUKD-UHFFFAOYSA-M.pdb @@ -0,0 +1,2 @@ +HETATM 1 F1 UNL 1 0.000 0.000 0.000 1.00 0.00 F1- +END diff --git a/structures_3d/PUZPDOWCWNUUKD-UHFFFAOYSA-M.sdf b/structures_3d/PUZPDOWCWNUUKD-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3eb5ae6d9c990a84ad4743b4529993083d6c9883 --- /dev/null +++ b/structures_3d/PUZPDOWCWNUUKD-UHFFFAOYSA-M.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/PUZPDOWCWNUUKD-UHFFFAOYSA-M.xyz b/structures_3d/PUZPDOWCWNUUKD-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2bf42e0ea45bc615d8bf30d34abfce6966120f5b --- /dev/null +++ b/structures_3d/PUZPDOWCWNUUKD-UHFFFAOYSA-M.xyz @@ -0,0 +1,3 @@ +1 + +F 0.000000 0.000000 0.000000 diff --git a/structures_3d/PVAXJJIKMMIZAX-UHFFFAOYSA-M.pdb b/structures_3d/PVAXJJIKMMIZAX-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..09f8acc8dadfdc29f19322df0a350340a12550a6 --- /dev/null +++ b/structures_3d/PVAXJJIKMMIZAX-UHFFFAOYSA-M.pdb @@ -0,0 +1,49 @@ +HETATM 1 C1 UNL 1 -4.117 0.281 -1.497 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.780 0.358 -0.016 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.143 -0.921 0.532 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.821 -1.336 -0.122 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.705 -0.286 -0.097 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.285 0.120 1.318 1.00 0.00 C +HETATM 7 C7 UNL 1 0.852 1.139 1.319 1.00 0.00 C +HETATM 8 N1 UNL 1 2.100 0.585 0.786 1.00 0.00 N +HETATM 9 C8 UNL 1 2.973 -0.257 1.460 1.00 0.00 C +HETATM 10 C9 UNL 1 4.004 -0.523 0.604 1.00 0.00 C +HETATM 11 N2 UNL 1 3.739 0.166 -0.568 1.00 0.00 N1+ +HETATM 12 C10 UNL 1 2.586 0.839 -0.440 1.00 0.00 C +HETATM 13 C11 UNL 1 4.579 0.173 -1.758 1.00 0.00 C +HETATM 14 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 15 H1 UNL 1 -4.756 -0.582 -1.710 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.653 1.184 -1.808 1.00 0.00 H +HETATM 17 H3 UNL 1 -3.215 0.204 -2.111 1.00 0.00 H +HETATM 18 H4 UNL 1 -4.705 0.548 0.541 1.00 0.00 H +HETATM 19 H5 UNL 1 -3.128 1.219 0.167 1.00 0.00 H +HETATM 20 H6 UNL 1 -2.994 -0.803 1.611 1.00 0.00 H +HETATM 21 H7 UNL 1 -3.855 -1.747 0.417 1.00 0.00 H +HETATM 22 H8 UNL 1 -2.007 -1.621 -1.165 1.00 0.00 H +HETATM 23 H9 UNL 1 -1.461 -2.245 0.377 1.00 0.00 H +HETATM 24 H10 UNL 1 0.158 -0.708 -0.625 1.00 0.00 H +HETATM 25 H11 UNL 1 -1.009 0.601 -0.665 1.00 0.00 H +HETATM 26 H12 UNL 1 -1.137 0.565 1.844 1.00 0.00 H +HETATM 27 H13 UNL 1 0.015 -0.771 1.880 1.00 0.00 H +HETATM 28 H14 UNL 1 0.582 2.023 0.730 1.00 0.00 H +HETATM 29 H15 UNL 1 1.050 1.477 2.343 1.00 0.00 H +HETATM 30 H16 UNL 1 2.741 -0.559 2.467 1.00 0.00 H +HETATM 31 H17 UNL 1 4.899 -1.116 0.676 1.00 0.00 H +HETATM 32 H18 UNL 1 2.126 1.471 -1.191 1.00 0.00 H +HETATM 33 H19 UNL 1 4.805 -0.858 -2.046 1.00 0.00 H +HETATM 34 H20 UNL 1 4.057 0.671 -2.579 1.00 0.00 H +HETATM 35 H21 UNL 1 5.505 0.709 -1.535 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 18 19 +CONECT 3 4 20 21 +CONECT 4 5 22 23 +CONECT 5 6 24 25 +CONECT 6 7 26 27 +CONECT 7 8 28 29 +CONECT 8 9 12 +CONECT 9 10 10 30 +CONECT 10 11 31 +CONECT 11 12 12 13 +CONECT 12 32 +CONECT 13 33 34 35 +END diff --git a/structures_3d/PVAXJJIKMMIZAX-UHFFFAOYSA-M.sdf b/structures_3d/PVAXJJIKMMIZAX-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d2f1493a020d8da57f78feda0db9f5bd2d6eac56 --- /dev/null +++ b/structures_3d/PVAXJJIKMMIZAX-UHFFFAOYSA-M.sdf @@ -0,0 +1,75 @@ + + RDKit 3D + + 35 34 0 0 0 0 0 0 0 0999 V2000 + -4.1173 0.2810 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7798 0.3581 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1427 -0.9208 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8207 -1.3358 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7053 -0.2858 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2851 0.1203 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8522 1.1391 1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1005 0.5848 0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9725 -0.2566 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0037 -0.5231 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7388 0.1656 -0.5678 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5862 0.8389 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5792 0.1726 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7560 -0.5820 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6533 1.1837 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2151 0.2042 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7049 0.5477 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1279 1.2192 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9940 -0.8031 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8554 -1.7475 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0069 -1.6207 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4613 -2.2448 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1580 -0.7082 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0090 0.6010 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1366 0.5648 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0152 -0.7714 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5825 2.0233 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0499 1.4768 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7407 -0.5586 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8994 -1.1161 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1262 1.4709 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8045 -0.8576 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0567 0.6709 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5052 0.7091 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 12 8 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 2 18 1 0 + 2 19 1 0 + 3 20 1 0 + 3 21 1 0 + 4 22 1 0 + 4 23 1 0 + 5 24 1 0 + 5 25 1 0 + 6 26 1 0 + 6 27 1 0 + 7 28 1 0 + 7 29 1 0 + 9 30 1 0 + 10 31 1 0 + 12 32 1 0 + 13 33 1 0 + 13 34 1 0 + 13 35 1 0 +M CHG 2 11 1 14 -1 +M END diff --git a/structures_3d/PVAXJJIKMMIZAX-UHFFFAOYSA-M.xyz b/structures_3d/PVAXJJIKMMIZAX-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..165e989f87e972514a01ba0479863848d3b1cc9c --- /dev/null +++ b/structures_3d/PVAXJJIKMMIZAX-UHFFFAOYSA-M.xyz @@ -0,0 +1,37 @@ +35 + +C -4.117281 0.281038 -1.497247 +C -3.779773 0.358122 -0.016492 +C -3.142705 -0.920797 0.531564 +C -1.820679 -1.335808 -0.122395 +C -0.705263 -0.285837 -0.097369 +C -0.285104 0.120285 1.317584 +C 0.852194 1.139104 1.318875 +N 2.100491 0.584777 0.785652 +C 2.972537 -0.256616 1.459758 +C 4.003730 -0.523123 0.604445 +N 3.738809 0.165589 -0.567773 +C 2.586171 0.838893 -0.439515 +C 4.579187 0.172614 -1.758023 +Br 0.000000 0.000000 0.000000 +H -4.755988 -0.581970 -1.710154 +H -4.653348 1.183679 -1.807657 +H -3.215105 0.204183 -2.111095 +H -4.704896 0.547726 0.541342 +H -3.127934 1.219202 0.166579 +H -2.994046 -0.803137 1.611419 +H -3.855446 -1.747468 0.416905 +H -2.006920 -1.620726 -1.164848 +H -1.461307 -2.244787 0.376616 +H 0.157970 -0.708181 -0.625446 +H -1.009005 0.601006 -0.664873 +H -1.136563 0.564763 1.844202 +H 0.015202 -0.771366 1.880259 +H 0.582496 2.023341 0.730195 +H 1.049901 1.476850 2.342916 +H 2.740696 -0.558554 2.466736 +H 4.899370 -1.116114 0.676190 +H 2.126227 1.470878 -1.190801 +H 4.804537 -0.857649 -2.046313 +H 4.056658 0.670935 -2.578851 +H 5.505188 0.709149 -1.535253 diff --git a/structures_3d/PVCWSRSLDDAIOL-UHFFFAOYSA-N.pdb b/structures_3d/PVCWSRSLDDAIOL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a5e1e5200bab242d4355f303c12e2aaebf2aef77 --- /dev/null +++ b/structures_3d/PVCWSRSLDDAIOL-UHFFFAOYSA-N.pdb @@ -0,0 +1,71 @@ +HETATM 1 N1 UNL 1 4.646 -0.195 0.673 1.00 0.00 N +HETATM 2 C1 UNL 1 3.357 -0.606 0.386 1.00 0.00 C +HETATM 3 C2 UNL 1 2.449 0.324 0.049 1.00 0.00 C +HETATM 4 C3 UNL 1 1.050 -0.063 -0.256 1.00 0.00 C +HETATM 5 N2 UNL 1 0.055 0.749 -0.400 1.00 0.00 N1+ +HETATM 6 C4 UNL 1 0.268 2.214 -0.333 1.00 0.00 C +HETATM 7 C5 UNL 1 0.296 2.856 0.909 1.00 0.00 C +HETATM 8 C6 UNL 1 0.496 4.235 0.959 1.00 0.00 C +HETATM 9 C7 UNL 1 0.666 4.959 -0.222 1.00 0.00 C +HETATM 10 C8 UNL 1 0.637 4.312 -1.458 1.00 0.00 C +HETATM 11 C9 UNL 1 0.437 2.934 -1.521 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.344 0.311 -0.680 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.173 0.221 0.577 1.00 0.00 C +HETATM 14 C12 UNL 1 -3.178 -0.665 0.699 1.00 0.00 C +HETATM 15 N3 UNL 1 -3.949 -0.717 1.832 1.00 0.00 N +HETATM 16 C13 UNL 1 -3.490 -1.560 -0.420 1.00 0.00 C +HETATM 17 C14 UNL 1 -4.813 -2.281 -0.435 1.00 0.00 C +HETATM 18 C15 UNL 1 -2.607 -1.734 -1.424 1.00 0.00 C +HETATM 19 C16 UNL 1 -1.287 -1.021 -1.473 1.00 0.00 C +HETATM 20 N4 UNL 1 -0.295 -1.978 -0.964 1.00 0.00 N +HETATM 21 C17 UNL 1 0.781 -1.538 -0.415 1.00 0.00 C +HETATM 22 C18 UNL 1 1.805 -2.473 0.082 1.00 0.00 C +HETATM 23 C19 UNL 1 3.012 -2.023 0.464 1.00 0.00 C +HETATM 24 C20 UNL 1 4.046 -3.003 0.959 1.00 0.00 C +HETATM 25 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 26 H1 UNL 1 5.310 -0.666 0.052 1.00 0.00 H +HETATM 27 H2 UNL 1 4.930 -0.526 1.598 1.00 0.00 H +HETATM 28 H3 UNL 1 2.750 1.366 0.017 1.00 0.00 H +HETATM 29 H4 UNL 1 0.169 2.310 1.841 1.00 0.00 H +HETATM 30 H5 UNL 1 0.521 4.753 1.917 1.00 0.00 H +HETATM 31 H6 UNL 1 0.821 6.037 -0.178 1.00 0.00 H +HETATM 32 H7 UNL 1 0.771 4.891 -2.371 1.00 0.00 H +HETATM 33 H8 UNL 1 0.420 2.450 -2.494 1.00 0.00 H +HETATM 34 H9 UNL 1 -1.802 1.075 -1.324 1.00 0.00 H +HETATM 35 H10 UNL 1 -1.999 0.928 1.382 1.00 0.00 H +HETATM 36 H11 UNL 1 -4.349 -1.632 2.028 1.00 0.00 H +HETATM 37 H12 UNL 1 -3.541 -0.303 2.665 1.00 0.00 H +HETATM 38 H13 UNL 1 -5.641 -1.574 -0.322 1.00 0.00 H +HETATM 39 H14 UNL 1 -4.974 -2.818 -1.377 1.00 0.00 H +HETATM 40 H15 UNL 1 -4.864 -3.019 0.372 1.00 0.00 H +HETATM 41 H16 UNL 1 -2.826 -2.420 -2.238 1.00 0.00 H +HETATM 42 H17 UNL 1 -1.046 -0.801 -2.522 1.00 0.00 H +HETATM 43 H18 UNL 1 1.537 -3.526 0.095 1.00 0.00 H +HETATM 44 H19 UNL 1 4.932 -2.992 0.316 1.00 0.00 H +HETATM 45 H20 UNL 1 3.666 -4.030 0.971 1.00 0.00 H +HETATM 46 H21 UNL 1 4.350 -2.759 1.983 1.00 0.00 H +CONECT 1 2 26 27 +CONECT 2 3 3 23 +CONECT 3 4 28 +CONECT 4 5 5 21 +CONECT 5 6 12 +CONECT 6 7 7 11 +CONECT 7 8 29 +CONECT 8 9 9 30 +CONECT 9 10 31 +CONECT 10 11 11 32 +CONECT 11 33 +CONECT 12 13 19 34 +CONECT 13 14 14 35 +CONECT 14 15 16 +CONECT 15 36 37 +CONECT 16 17 18 18 +CONECT 17 38 39 40 +CONECT 18 19 41 +CONECT 19 20 42 +CONECT 20 21 21 +CONECT 21 22 +CONECT 22 23 23 43 +CONECT 23 24 +CONECT 24 44 45 46 +END diff --git a/structures_3d/PVCWSRSLDDAIOL-UHFFFAOYSA-N.sdf b/structures_3d/PVCWSRSLDDAIOL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2e0d75608ac816ebdc82f3e6c4fb0bb4c91c1bdb --- /dev/null +++ b/structures_3d/PVCWSRSLDDAIOL-UHFFFAOYSA-N.sdf @@ -0,0 +1,100 @@ + + RDKit 3D + + 46 48 0 0 0 0 0 0 0 0999 V2000 + 4.6456 -0.1947 0.6727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3569 -0.6057 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4486 0.3243 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0502 -0.0635 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0549 0.7485 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2683 2.2141 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2956 2.8555 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4960 4.2347 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6657 4.9595 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6368 4.3125 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4371 2.9337 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3442 0.3106 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1730 0.2208 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1784 -0.6649 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9488 -0.7167 1.8323 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4899 -1.5603 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8127 -2.2813 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6067 -1.7337 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2867 -1.0209 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2946 -1.9785 -0.9641 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7809 -1.5376 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8051 -2.4735 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0118 -2.0235 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0463 -3.0026 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3103 -0.6660 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9295 -0.5262 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7504 1.3663 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1688 2.3095 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5210 4.7530 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8214 6.0373 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7706 4.8913 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4201 2.4497 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8020 1.0748 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9988 0.9277 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3485 -1.6322 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5415 -0.3028 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6411 -1.5736 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9740 -2.8179 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8638 -3.0193 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8261 -2.4201 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0463 -0.8007 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5371 -3.5255 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9322 -2.9924 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6664 -4.0304 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3496 -2.7591 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 5 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 12 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 23 2 1 0 + 21 4 1 0 + 11 6 1 0 + 19 18 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 0 + 7 29 1 0 + 8 30 1 0 + 9 31 1 0 + 10 32 1 0 + 11 33 1 0 + 12 34 1 0 + 13 35 1 0 + 15 36 1 0 + 15 37 1 0 + 17 38 1 0 + 17 39 1 0 + 17 40 1 0 + 18 41 1 0 + 19 42 1 0 + 22 43 1 0 + 24 44 1 0 + 24 45 1 0 + 24 46 1 0 +M CHG 2 5 1 25 -1 +M END diff --git a/structures_3d/PVCWSRSLDDAIOL-UHFFFAOYSA-N.xyz b/structures_3d/PVCWSRSLDDAIOL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cca23b269ca81ac93ab2e40e8096f4febb3b3b22 --- /dev/null +++ b/structures_3d/PVCWSRSLDDAIOL-UHFFFAOYSA-N.xyz @@ -0,0 +1,48 @@ +46 + +N 4.645591 -0.194667 0.672713 +C 3.356858 -0.605683 0.386440 +C 2.448619 0.324271 0.048705 +C 1.050150 -0.063479 -0.256423 +N 0.054859 0.748503 -0.399863 +C 0.268259 2.214128 -0.333343 +C 0.295608 2.855501 0.909005 +C 0.495957 4.234660 0.959026 +C 0.665689 4.959459 -0.221770 +C 0.636766 4.312491 -1.458337 +C 0.437122 2.933659 -1.520556 +C -1.344205 0.310634 -0.680443 +C -2.172952 0.220793 0.577127 +C -3.178360 -0.664927 0.699360 +N -3.948785 -0.716731 1.832294 +C -3.489878 -1.560349 -0.419931 +C -4.812689 -2.281250 -0.435233 +C -2.606694 -1.733732 -1.423649 +C -1.286676 -1.020927 -1.473216 +N -0.294578 -1.978451 -0.964123 +C 0.780883 -1.537586 -0.414977 +C 1.805053 -2.473451 0.082482 +C 3.011821 -2.023471 0.463551 +C 4.046294 -3.002575 0.959418 +Cl 0.000000 0.000000 0.000000 +H 5.310262 -0.666021 0.052430 +H 4.929508 -0.526228 1.598336 +H 2.750386 1.366299 0.017406 +H 0.168836 2.309541 1.840846 +H 0.521008 4.752953 1.916826 +H 0.821352 6.037271 -0.177974 +H 0.770575 4.891258 -2.371497 +H 0.420117 2.449680 -2.494321 +H -1.802018 1.074789 -1.324108 +H -1.998785 0.927746 1.381867 +H -4.348550 -1.632173 2.028405 +H -3.541452 -0.302791 2.665191 +H -5.641121 -1.573644 -0.322001 +H -4.974034 -2.817884 -1.376887 +H -4.863824 -3.019309 0.371970 +H -2.826130 -2.420087 -2.238273 +H -1.046251 -0.800727 -2.521780 +H 1.537100 -3.525502 0.095414 +H 4.932228 -2.992446 0.315674 +H 3.666433 -4.030421 0.970946 +H 4.349646 -2.759123 1.983273 diff --git a/structures_3d/PVPBBTJXIKFICP-UHFFFAOYSA-N.pdb b/structures_3d/PVPBBTJXIKFICP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..be6ff2ded5ae9e5f6917752ac7bbb7a61f3f3ce3 --- /dev/null +++ b/structures_3d/PVPBBTJXIKFICP-UHFFFAOYSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 -3.450 -1.471 0.190 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.114 -1.855 0.053 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.083 -0.910 0.071 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.413 0.442 0.214 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.761 0.818 0.355 1.00 0.00 C +HETATM 6 C6 UNL 1 -3.782 -0.134 0.393 1.00 0.00 C +HETATM 7 N1 UNL 1 -5.121 0.265 0.404 1.00 0.00 N +HETATM 8 S1 UNL 1 -0.199 1.741 0.214 1.00 0.00 S +HETATM 9 C7 UNL 1 1.270 0.873 -0.024 1.00 0.00 C +HETATM 10 C8 UNL 1 2.423 1.553 -0.112 1.00 0.00 C +HETATM 11 C9 UNL 1 3.716 0.865 -0.307 1.00 0.00 C +HETATM 12 N2 UNL 1 4.811 1.529 -0.404 1.00 0.00 N1+ +HETATM 13 C10 UNL 1 3.714 -0.607 -0.387 1.00 0.00 C +HETATM 14 C11 UNL 1 2.562 -1.277 -0.298 1.00 0.00 C +HETATM 15 C12 UNL 1 1.241 -0.615 -0.123 1.00 0.00 C +HETATM 16 N3 UNL 1 0.220 -1.404 -0.079 1.00 0.00 N +HETATM 17 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 18 H1 UNL 1 -4.226 -2.230 0.137 1.00 0.00 H +HETATM 19 H2 UNL 1 -1.874 -2.907 -0.084 1.00 0.00 H +HETATM 20 H3 UNL 1 -3.022 1.871 0.435 1.00 0.00 H +HETATM 21 H4 UNL 1 -5.772 -0.451 0.713 1.00 0.00 H +HETATM 22 H5 UNL 1 -5.296 1.159 0.852 1.00 0.00 H +HETATM 23 H6 UNL 1 2.422 2.638 -0.037 1.00 0.00 H +HETATM 24 H7 UNL 1 4.839 2.548 -0.353 1.00 0.00 H +HETATM 25 H8 UNL 1 5.715 1.073 -0.540 1.00 0.00 H +HETATM 26 H9 UNL 1 4.643 -1.152 -0.518 1.00 0.00 H +HETATM 27 H10 UNL 1 2.536 -2.363 -0.357 1.00 0.00 H +CONECT 1 2 2 6 18 +CONECT 2 3 19 +CONECT 3 4 4 16 +CONECT 4 5 8 +CONECT 5 6 6 20 +CONECT 6 7 +CONECT 7 21 22 +CONECT 8 9 +CONECT 9 10 10 15 +CONECT 10 11 23 +CONECT 11 12 12 13 +CONECT 12 24 25 +CONECT 13 14 14 26 +CONECT 14 15 27 +CONECT 15 16 16 +END diff --git a/structures_3d/PVPBBTJXIKFICP-UHFFFAOYSA-N.sdf b/structures_3d/PVPBBTJXIKFICP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..65e478d33038358d254e0875e73d4e56968ccfe3 --- /dev/null +++ b/structures_3d/PVPBBTJXIKFICP-UHFFFAOYSA-N.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 27 28 0 0 0 0 0 0 0 0999 V2000 + -3.4498 -1.4707 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1138 -1.8552 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0826 -0.9101 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4130 0.4417 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7608 0.8180 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7824 -0.1341 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1206 0.2655 0.4036 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1991 1.7409 0.2140 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2698 0.8729 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4235 1.5533 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7157 0.8652 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8109 1.5288 -0.4041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7135 -0.6065 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5621 -1.2775 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2413 -0.6150 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2205 -1.4044 -0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2264 -2.2298 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8739 -2.9071 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0221 1.8711 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7718 -0.4508 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2959 1.1594 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4218 2.6382 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8393 2.5484 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7148 1.0734 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6431 -1.1523 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5357 -2.3634 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 4 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 6 1 1 0 + 16 3 1 0 + 15 9 1 0 + 1 18 1 0 + 2 19 1 0 + 5 20 1 0 + 7 21 1 0 + 7 22 1 0 + 10 23 1 0 + 12 24 1 0 + 12 25 1 0 + 13 26 1 0 + 14 27 1 0 +M CHG 2 12 1 17 -1 +M END diff --git a/structures_3d/PVPBBTJXIKFICP-UHFFFAOYSA-N.xyz b/structures_3d/PVPBBTJXIKFICP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..29bc42b6b023dc508acdd1db2b25276d87d5e924 --- /dev/null +++ b/structures_3d/PVPBBTJXIKFICP-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C -3.449822 -1.470704 0.190242 +C -2.113759 -1.855157 0.053297 +C -1.082586 -0.910067 0.070533 +C -1.412985 0.441721 0.214238 +C -2.760803 0.817972 0.355110 +C -3.782364 -0.134130 0.392894 +N -5.120596 0.265482 0.403576 +S -0.199111 1.740945 0.213956 +C 1.269842 0.872923 -0.024219 +C 2.423497 1.553251 -0.111794 +C 3.715696 0.865231 -0.307421 +N 4.810860 1.528761 -0.404112 +C 3.713550 -0.606513 -0.386506 +C 2.562100 -1.277500 -0.298169 +C 1.241251 -0.614998 -0.123115 +N 0.220453 -1.404358 -0.079052 +Cl 0.000000 0.000000 0.000000 +H -4.226353 -2.229754 0.137032 +H -1.873884 -2.907110 -0.083919 +H -3.022067 1.871134 0.434501 +H -5.771757 -0.450834 0.712560 +H -5.295889 1.159389 0.852042 +H 2.421793 2.638245 -0.037436 +H 4.839304 2.548374 -0.352896 +H 5.714821 1.073398 -0.539639 +H 4.643147 -1.152337 -0.518181 +H 2.535662 -2.363364 -0.356840 diff --git a/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-N.pdb b/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3f1ae20d4c52a06ac79af2e61673bec1438dc885 --- /dev/null +++ b/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 N1 UNL 1 -4.836 1.377 -0.361 1.00 0.00 N +HETATM 2 C1 UNL 1 -3.883 0.552 0.372 1.00 0.00 C +HETATM 3 C2 UNL 1 -2.561 0.466 -0.389 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.542 -0.391 0.366 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.215 -0.475 -0.392 1.00 0.00 C +HETATM 6 C5 UNL 1 0.801 -1.332 0.365 1.00 0.00 C +HETATM 7 C6 UNL 1 2.110 -1.545 -0.402 1.00 0.00 C +HETATM 8 C7 UNL 1 2.891 -0.275 -0.757 1.00 0.00 C +HETATM 9 C8 UNL 1 3.309 0.541 0.466 1.00 0.00 C +HETATM 10 N2 UNL 1 4.128 1.684 0.076 1.00 0.00 N +HETATM 11 H1 UNL 1 -5.726 1.387 0.135 1.00 0.00 H +HETATM 12 H2 UNL 1 -5.021 0.960 -1.272 1.00 0.00 H +HETATM 13 H3 UNL 1 -4.304 -0.449 0.515 1.00 0.00 H +HETATM 14 H4 UNL 1 -3.720 0.990 1.362 1.00 0.00 H +HETATM 15 H5 UNL 1 -2.152 1.474 -0.537 1.00 0.00 H +HETATM 16 H6 UNL 1 -2.731 0.038 -1.385 1.00 0.00 H +HETATM 17 H7 UNL 1 -1.370 0.035 1.362 1.00 0.00 H +HETATM 18 H8 UNL 1 -1.948 -1.400 0.511 1.00 0.00 H +HETATM 19 H9 UNL 1 -0.387 -0.901 -1.387 1.00 0.00 H +HETATM 20 H10 UNL 1 0.179 0.538 -0.534 1.00 0.00 H +HETATM 21 H11 UNL 1 0.362 -2.318 0.562 1.00 0.00 H +HETATM 22 H12 UNL 1 1.007 -0.888 1.345 1.00 0.00 H +HETATM 23 H13 UNL 1 2.756 -2.203 0.194 1.00 0.00 H +HETATM 24 H14 UNL 1 1.892 -2.088 -1.330 1.00 0.00 H +HETATM 25 H15 UNL 1 2.303 0.346 -1.442 1.00 0.00 H +HETATM 26 H16 UNL 1 3.788 -0.578 -1.313 1.00 0.00 H +HETATM 27 H17 UNL 1 3.879 -0.084 1.163 1.00 0.00 H +HETATM 28 H18 UNL 1 2.431 0.914 1.002 1.00 0.00 H +HETATM 29 H19 UNL 1 4.949 1.358 -0.433 1.00 0.00 H +HETATM 30 H20 UNL 1 3.608 2.269 -0.577 1.00 0.00 H +CONECT 1 2 11 12 +CONECT 2 3 13 14 +CONECT 3 4 15 16 +CONECT 4 5 17 18 +CONECT 5 6 19 20 +CONECT 6 7 21 22 +CONECT 7 8 23 24 +CONECT 8 9 25 26 +CONECT 9 10 27 28 +CONECT 10 29 30 +END diff --git a/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-N.sdf b/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..73e8d00a5cbd96cd82d11b4236cb2198eac51111 --- /dev/null +++ b/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-N.sdf @@ -0,0 +1,64 @@ + + RDKit 3D + + 30 29 0 0 0 0 0 0 0 0999 V2000 + -4.8356 1.3767 -0.3611 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8827 0.5518 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5607 0.4663 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5422 -0.3908 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2151 -0.4748 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8014 -1.3322 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1104 -1.5451 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8912 -0.2754 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 0.5405 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1283 1.6837 0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7257 1.3867 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0214 0.9598 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3038 -0.4495 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7196 0.9897 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1521 1.4740 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7309 0.0377 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3697 0.0349 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9477 -1.3996 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3868 -0.9010 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1794 0.5376 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3615 -2.3180 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0072 -0.8877 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7564 -2.2026 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8924 -2.0878 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3028 0.3464 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7881 -0.5783 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8786 -0.0838 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4308 0.9141 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9488 1.3581 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6080 2.2688 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 9 27 1 0 + 9 28 1 0 + 10 29 1 0 + 10 30 1 0 +M END diff --git a/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-N.xyz b/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..876d26edc3eb3fd0e918805b46d73c2666ad6a51 --- /dev/null +++ b/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-N.xyz @@ -0,0 +1,32 @@ +30 + +N -4.835583 1.376669 -0.361110 +C -3.882667 0.551750 0.371920 +C -2.560668 0.466300 -0.388906 +C -1.542228 -0.390832 0.365919 +C -0.215059 -0.474801 -0.391626 +C 0.801403 -1.332171 0.364931 +C 2.110391 -1.545105 -0.401655 +C 2.891227 -0.275443 -0.757090 +C 3.308700 0.540523 0.466394 +N 4.128265 1.683737 0.076475 +H -5.725704 1.386665 0.135203 +H -5.021447 0.959841 -1.272409 +H -4.303762 -0.449494 0.514713 +H -3.719561 0.989705 1.362454 +H -2.152107 1.474000 -0.536961 +H -2.730913 0.037672 -1.384690 +H -1.369657 0.034891 1.361937 +H -1.947749 -1.399584 0.510728 +H -0.386823 -0.901000 -1.387340 +H 0.179436 0.537555 -0.533695 +H 0.361533 -2.318049 0.562124 +H 1.007226 -0.887664 1.345361 +H 2.756387 -2.202631 0.193556 +H 1.892396 -2.087845 -1.330008 +H 2.302756 0.346409 -1.442113 +H 3.788077 -0.578286 -1.313398 +H 3.878561 -0.083829 1.162715 +H 2.430761 0.914063 1.002214 +H 4.948790 1.358126 -0.433327 +H 3.608018 2.268827 -0.576657 diff --git a/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-P.pdb b/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-P.pdb new file mode 100644 index 0000000000000000000000000000000000000000..54783dde909909abe76be82e3e6bcf6b6f5a7731 --- /dev/null +++ b/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-P.pdb @@ -0,0 +1,43 @@ +HETATM 1 N1 UNL 1 4.751 -0.625 -0.035 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 3.993 0.104 -1.078 1.00 0.00 C +HETATM 3 C2 UNL 1 2.485 -0.037 -0.868 1.00 0.00 C +HETATM 4 C3 UNL 1 1.987 0.588 0.440 1.00 0.00 C +HETATM 5 C4 UNL 1 0.462 0.767 0.500 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.324 -0.546 0.437 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.808 -0.389 0.813 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.616 0.448 -0.186 1.00 0.00 C +HETATM 9 C8 UNL 1 -4.065 0.683 0.241 1.00 0.00 C +HETATM 10 N2 UNL 1 -4.838 -0.581 0.236 1.00 0.00 N1+ +HETATM 11 H1 UNL 1 4.509 -1.624 -0.005 1.00 0.00 H +HETATM 12 H2 UNL 1 4.605 -0.233 0.904 1.00 0.00 H +HETATM 13 H3 UNL 1 5.763 -0.572 -0.220 1.00 0.00 H +HETATM 14 H4 UNL 1 4.315 1.149 -1.036 1.00 0.00 H +HETATM 15 H5 UNL 1 4.292 -0.326 -2.038 1.00 0.00 H +HETATM 16 H6 UNL 1 1.983 0.450 -1.713 1.00 0.00 H +HETATM 17 H7 UNL 1 2.207 -1.097 -0.902 1.00 0.00 H +HETATM 18 H8 UNL 1 2.313 -0.022 1.291 1.00 0.00 H +HETATM 19 H9 UNL 1 2.446 1.576 0.565 1.00 0.00 H +HETATM 20 H10 UNL 1 0.149 1.428 -0.317 1.00 0.00 H +HETATM 21 H11 UNL 1 0.222 1.286 1.436 1.00 0.00 H +HETATM 22 H12 UNL 1 0.125 -1.264 1.134 1.00 0.00 H +HETATM 23 H13 UNL 1 -0.246 -0.983 -0.565 1.00 0.00 H +HETATM 24 H14 UNL 1 -2.244 -1.393 0.880 1.00 0.00 H +HETATM 25 H15 UNL 1 -1.882 0.055 1.813 1.00 0.00 H +HETATM 26 H16 UNL 1 -2.590 -0.032 -1.172 1.00 0.00 H +HETATM 27 H17 UNL 1 -2.146 1.431 -0.300 1.00 0.00 H +HETATM 28 H18 UNL 1 -4.132 1.098 1.251 1.00 0.00 H +HETATM 29 H19 UNL 1 -4.568 1.356 -0.460 1.00 0.00 H +HETATM 30 H20 UNL 1 -4.500 -1.254 0.935 1.00 0.00 H +HETATM 31 H21 UNL 1 -4.821 -1.042 -0.684 1.00 0.00 H +HETATM 32 H22 UNL 1 -5.828 -0.399 0.457 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 14 15 +CONECT 3 4 16 17 +CONECT 4 5 18 19 +CONECT 5 6 20 21 +CONECT 6 7 22 23 +CONECT 7 8 24 25 +CONECT 8 9 26 27 +CONECT 9 10 28 29 +CONECT 10 30 31 32 +END diff --git a/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-P.sdf b/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-P.sdf new file mode 100644 index 0000000000000000000000000000000000000000..983b0c9186cb3620e90b6db3d9c2007943560b04 --- /dev/null +++ b/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-P.sdf @@ -0,0 +1,69 @@ + + RDKit 3D + + 32 31 0 0 0 0 0 0 0 0999 V2000 + 4.7508 -0.6252 -0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9931 0.1039 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4855 -0.0367 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9870 0.5876 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4624 0.7673 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3243 -0.5462 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -0.3893 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6156 0.4479 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0646 0.6826 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8376 -0.5806 0.2357 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5085 -1.6243 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6047 -0.2332 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7631 -0.5719 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3151 1.1487 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2919 -0.3259 -2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9828 0.4505 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2067 -1.0967 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 -0.0218 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4460 1.5762 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1495 1.4282 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2221 1.2862 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1255 -1.2645 1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2461 -0.9828 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2440 -1.3927 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8822 0.0551 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5899 -0.0315 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1456 1.4311 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1324 1.0976 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5682 1.3557 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5003 -1.2542 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8214 -1.0416 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8276 -0.3994 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 6 22 1 0 + 6 23 1 0 + 7 24 1 0 + 7 25 1 0 + 8 26 1 0 + 8 27 1 0 + 9 28 1 0 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 10 32 1 0 +M CHG 2 1 1 10 1 +M END diff --git a/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-P.xyz b/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-P.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c9c801f4859b1a7b21c5237258ae0e725ccd0475 --- /dev/null +++ b/structures_3d/PWGJDPKCLMLPJW-UHFFFAOYSA-P.xyz @@ -0,0 +1,34 @@ +32 + +N 4.750822 -0.625170 -0.034965 +C 3.993091 0.103882 -1.077616 +C 2.485499 -0.036674 -0.868100 +C 1.987048 0.587557 0.439601 +C 0.462362 0.767343 0.499919 +C -0.324282 -0.546187 0.437120 +C -1.807529 -0.389272 0.812786 +C -2.615611 0.447941 -0.185826 +C -4.064604 0.682627 0.240562 +N -4.837586 -0.580560 0.235652 +H 4.508512 -1.624313 -0.004565 +H 4.604731 -0.233178 0.904467 +H 5.763129 -0.571918 -0.220037 +H 4.315068 1.148692 -1.035546 +H 4.291940 -0.325920 -2.038348 +H 1.982799 0.450450 -1.712587 +H 2.206690 -1.096663 -0.901776 +H 2.312677 -0.021833 1.290907 +H 2.446015 1.576204 0.564552 +H 0.149489 1.428192 -0.316619 +H 0.222132 1.286195 1.436185 +H 0.125454 -1.264464 1.133721 +H -0.246149 -0.982826 -0.565280 +H -2.243954 -1.392746 0.880173 +H -1.882215 0.055053 1.812780 +H -2.589912 -0.031504 -1.172000 +H -2.145607 1.431098 -0.299843 +H -4.132422 1.097557 1.250603 +H -4.568185 1.355670 -0.459832 +H -4.500348 -1.254249 0.935148 +H -4.821425 -1.041615 -0.683975 +H -5.827630 -0.399368 0.456621 diff --git a/structures_3d/PWIGYBONXWGOQE-UHFFFAOYSA-N.pdb b/structures_3d/PWIGYBONXWGOQE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..adfdb04385f95ad07d6adaa095a8d32fc4f14d6e --- /dev/null +++ b/structures_3d/PWIGYBONXWGOQE-UHFFFAOYSA-N.pdb @@ -0,0 +1,68 @@ +HETATM 1 C1 UNL 1 5.727 -2.161 -1.328 1.00 0.00 C +HETATM 2 C2 UNL 1 6.337 -1.146 -0.591 1.00 0.00 C +HETATM 3 C3 UNL 1 5.565 -0.124 -0.037 1.00 0.00 C +HETATM 4 C4 UNL 1 4.177 -0.117 -0.222 1.00 0.00 C +HETATM 5 C5 UNL 1 3.566 -1.130 -0.959 1.00 0.00 C +HETATM 6 C6 UNL 1 4.343 -2.155 -1.514 1.00 0.00 C +HETATM 7 C7 UNL 1 2.104 -1.129 -1.160 1.00 0.00 C +HETATM 8 O1 UNL 1 1.572 -2.011 -1.824 1.00 0.00 O +HETATM 9 C8 UNL 1 1.294 -0.049 -0.558 1.00 0.00 C +HETATM 10 C9 UNL 1 1.904 0.966 0.177 1.00 0.00 C +HETATM 11 C10 UNL 1 3.366 0.966 0.365 1.00 0.00 C +HETATM 12 O2 UNL 1 3.890 1.869 1.011 1.00 0.00 O +HETATM 13 C11 UNL 1 1.115 1.978 0.732 1.00 0.00 C +HETATM 14 C12 UNL 1 -0.271 1.970 0.554 1.00 0.00 C +HETATM 15 C13 UNL 1 -0.901 0.961 -0.174 1.00 0.00 C +HETATM 16 C14 UNL 1 -0.099 -0.052 -0.732 1.00 0.00 C +HETATM 17 C15 UNL 1 -2.402 0.928 -0.375 1.00 0.00 C +HETATM 18 N1 UNL 1 -3.013 -0.267 0.236 1.00 0.00 N +HETATM 19 C16 UNL 1 -4.323 -0.582 -0.380 1.00 0.00 C +HETATM 20 C17 UNL 1 -5.346 0.540 -0.286 1.00 0.00 C +HETATM 21 O3 UNL 1 -5.383 1.546 -0.977 1.00 0.00 O +HETATM 22 O4 UNL 1 -6.247 0.357 0.698 1.00 0.00 O +HETATM 23 C18 UNL 1 -3.097 -0.129 1.707 1.00 0.00 C +HETATM 24 C19 UNL 1 -3.362 -1.470 2.371 1.00 0.00 C +HETATM 25 O5 UNL 1 -4.447 -1.903 2.727 1.00 0.00 O +HETATM 26 O6 UNL 1 -2.249 -2.220 2.522 1.00 0.00 O +HETATM 27 O7 UNL 1 -1.006 2.974 1.124 1.00 0.00 O +HETATM 28 O8 UNL 1 1.625 3.019 1.471 1.00 0.00 O +HETATM 29 H1 UNL 1 6.329 -2.958 -1.760 1.00 0.00 H +HETATM 30 H2 UNL 1 7.416 -1.152 -0.448 1.00 0.00 H +HETATM 31 H3 UNL 1 6.050 0.664 0.536 1.00 0.00 H +HETATM 32 H4 UNL 1 3.874 -2.950 -2.091 1.00 0.00 H +HETATM 33 H5 UNL 1 -0.573 -0.855 -1.297 1.00 0.00 H +HETATM 34 H6 UNL 1 -2.560 0.919 -1.462 1.00 0.00 H +HETATM 35 H7 UNL 1 -2.875 1.846 -0.008 1.00 0.00 H +HETATM 36 H8 UNL 1 -4.750 -1.498 0.045 1.00 0.00 H +HETATM 37 H9 UNL 1 -4.186 -0.810 -1.444 1.00 0.00 H +HETATM 38 H10 UNL 1 -6.818 1.153 0.660 1.00 0.00 H +HETATM 39 H11 UNL 1 -2.155 0.236 2.133 1.00 0.00 H +HETATM 40 H12 UNL 1 -3.866 0.585 2.023 1.00 0.00 H +HETATM 41 H13 UNL 1 -2.582 -3.061 2.896 1.00 0.00 H +HETATM 42 H14 UNL 1 -0.347 3.550 1.564 1.00 0.00 H +HETATM 43 H15 UNL 1 2.603 2.901 1.516 1.00 0.00 H +CONECT 1 2 2 6 29 +CONECT 2 3 30 +CONECT 3 4 4 31 +CONECT 4 5 11 +CONECT 5 6 6 7 +CONECT 6 32 +CONECT 7 8 8 9 +CONECT 9 10 16 16 +CONECT 10 11 13 13 +CONECT 11 12 12 +CONECT 13 14 28 +CONECT 14 15 15 27 +CONECT 15 16 17 +CONECT 16 33 +CONECT 17 18 34 35 +CONECT 18 19 23 +CONECT 19 20 36 37 +CONECT 20 21 21 22 +CONECT 22 38 +CONECT 23 24 39 40 +CONECT 24 25 25 26 +CONECT 26 41 +CONECT 27 42 +CONECT 28 43 +END diff --git a/structures_3d/PWIGYBONXWGOQE-UHFFFAOYSA-N.sdf b/structures_3d/PWIGYBONXWGOQE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9b996a50d0643616f7062941aeb0b6644baa80d5 --- /dev/null +++ b/structures_3d/PWIGYBONXWGOQE-UHFFFAOYSA-N.sdf @@ -0,0 +1,93 @@ + + RDKit 3D + + 43 45 0 0 0 0 0 0 0 0999 V2000 + 5.7269 -2.1608 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3372 -1.1464 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5653 -0.1238 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1770 -0.1171 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5663 -1.1302 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3433 -2.1549 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1035 -1.1290 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5716 -2.0109 -1.8236 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2936 -0.0492 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9045 0.9662 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3664 0.9657 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8899 1.8695 1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1149 1.9781 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2709 1.9700 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9009 0.9609 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0993 -0.0522 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4017 0.9275 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0126 -0.2668 0.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3232 -0.5821 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3465 0.5401 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3829 1.5465 -0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2473 0.3574 0.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0973 -0.1286 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3621 -1.4704 2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4474 -1.9031 2.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2491 -2.2195 2.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0062 2.9736 1.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6252 3.0194 1.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3285 -2.9578 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4157 -1.1519 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0503 0.6640 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8744 -2.9502 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5731 -0.8554 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5596 0.9191 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8748 1.8461 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7496 -1.4981 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1862 -0.8103 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8179 1.1528 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1549 0.2364 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8659 0.5854 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5820 -3.0610 2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3466 3.5502 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6034 2.9011 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 10 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 18 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 26 1 0 + 14 27 1 0 + 13 28 1 0 + 6 1 1 0 + 11 4 1 0 + 16 9 2 0 + 1 29 1 0 + 2 30 1 0 + 3 31 1 0 + 6 32 1 0 + 16 33 1 0 + 17 34 1 0 + 17 35 1 0 + 19 36 1 0 + 19 37 1 0 + 22 38 1 0 + 23 39 1 0 + 23 40 1 0 + 26 41 1 0 + 27 42 1 0 + 28 43 1 0 +M END diff --git a/structures_3d/PWIGYBONXWGOQE-UHFFFAOYSA-N.xyz b/structures_3d/PWIGYBONXWGOQE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3a46d23bc8389001821443db441641017547bff5 --- /dev/null +++ b/structures_3d/PWIGYBONXWGOQE-UHFFFAOYSA-N.xyz @@ -0,0 +1,45 @@ +43 + +C 5.726878 -2.160835 -1.328441 +C 6.337182 -1.146448 -0.591107 +C 5.565306 -0.123818 -0.037149 +C 4.177031 -0.117139 -0.222010 +C 3.566345 -1.130249 -0.958591 +C 4.343271 -2.154917 -1.513685 +C 2.103527 -1.129019 -1.160204 +O 1.571569 -2.010928 -1.823621 +C 1.293629 -0.049242 -0.557578 +C 1.904495 0.966219 0.176720 +C 3.366445 0.965657 0.364783 +O 3.889895 1.869457 1.010838 +C 1.114899 1.978121 0.731722 +C -0.270889 1.970046 0.554386 +C -0.900935 0.960924 -0.174455 +C -0.099328 -0.052150 -0.731704 +C -2.401659 0.927536 -0.374912 +N -3.012590 -0.266843 0.235980 +C -4.323244 -0.582064 -0.379532 +C -5.346454 0.540129 -0.286125 +O -5.382896 1.546464 -0.977158 +O -6.247311 0.357382 0.698457 +C -3.097302 -0.128632 1.706924 +C -3.362108 -1.470391 2.370790 +O -4.447351 -1.903086 2.726822 +O -2.249141 -2.219504 2.522388 +O -1.006223 2.973643 1.124276 +O 1.625249 3.019393 1.470645 +H 6.328507 -2.957774 -1.760484 +H 7.415664 -1.151862 -0.447692 +H 6.050322 0.664027 0.536425 +H 3.874403 -2.950204 -2.091124 +H -0.573052 -0.855420 -1.297159 +H -2.559647 0.919063 -1.462342 +H -2.874812 1.846118 -0.007957 +H -4.749608 -1.498067 0.045065 +H -4.186180 -0.810316 -1.444155 +H -6.817876 1.152794 0.659921 +H -2.154949 0.236355 2.133189 +H -3.865851 0.585350 2.023428 +H -2.582047 -3.061033 2.895788 +H -0.346608 3.550177 1.563784 +H 2.603447 2.901086 1.516386 diff --git a/structures_3d/PWMWNFMRSKOCEY-MRVPVSSYSA-N.pdb b/structures_3d/PWMWNFMRSKOCEY-MRVPVSSYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..25c3b8ebccd62a79d77d78ba2d33d0f7b01c48c2 --- /dev/null +++ b/structures_3d/PWMWNFMRSKOCEY-MRVPVSSYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 2.834 0.310 0.164 1.00 0.00 C +HETATM 2 C2 UNL 1 1.878 1.250 0.540 1.00 0.00 C +HETATM 3 C3 UNL 1 0.518 0.964 0.400 1.00 0.00 C +HETATM 4 C4 UNL 1 0.095 -0.264 -0.129 1.00 0.00 C +HETATM 5 C5 UNL 1 1.072 -1.207 -0.491 1.00 0.00 C +HETATM 6 C6 UNL 1 2.431 -0.920 -0.350 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.371 -0.627 -0.267 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.316 0.507 -0.709 1.00 0.00 C +HETATM 9 O1 UNL 1 -2.642 1.367 0.388 1.00 0.00 O +HETATM 10 O2 UNL 1 -1.852 -1.149 0.980 1.00 0.00 O +HETATM 11 H1 UNL 1 3.892 0.535 0.274 1.00 0.00 H +HETATM 12 H2 UNL 1 2.190 2.209 0.947 1.00 0.00 H +HETATM 13 H3 UNL 1 -0.204 1.716 0.712 1.00 0.00 H +HETATM 14 H4 UNL 1 0.781 -2.177 -0.889 1.00 0.00 H +HETATM 15 H5 UNL 1 3.176 -1.657 -0.640 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.456 -1.427 -1.012 1.00 0.00 H +HETATM 17 H7 UNL 1 -1.894 1.105 -1.522 1.00 0.00 H +HETATM 18 H8 UNL 1 -3.264 0.078 -1.050 1.00 0.00 H +HETATM 19 H9 UNL 1 -2.797 0.757 1.138 1.00 0.00 H +HETATM 20 H10 UNL 1 -1.071 -1.371 1.518 1.00 0.00 H +CONECT 1 2 2 6 11 +CONECT 2 3 12 +CONECT 3 4 4 13 +CONECT 4 5 7 +CONECT 5 6 6 14 +CONECT 6 15 +CONECT 7 8 10 16 +CONECT 8 9 17 18 +CONECT 9 19 +CONECT 10 20 +END diff --git a/structures_3d/PWMWNFMRSKOCEY-MRVPVSSYSA-N.sdf b/structures_3d/PWMWNFMRSKOCEY-MRVPVSSYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..99d19b3dc57d70a8737660f3327a81b31f06933b --- /dev/null +++ b/structures_3d/PWMWNFMRSKOCEY-MRVPVSSYSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.8341 0.3098 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8783 1.2500 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5181 0.9640 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0947 -0.2637 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0723 -1.2067 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4315 -0.9198 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3707 -0.6269 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3156 0.5069 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6417 1.3669 0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8520 -1.1487 0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8916 0.5351 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1895 2.2092 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2038 1.7160 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7807 -2.1771 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1760 -1.6569 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4562 -1.4272 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8945 1.1048 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2638 0.0782 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7975 0.7573 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0708 -1.3710 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 7 10 1 0 + 6 1 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 5 14 1 0 + 6 15 1 0 + 7 16 1 0 + 8 17 1 0 + 8 18 1 0 + 9 19 1 0 + 10 20 1 0 +M END diff --git a/structures_3d/PWMWNFMRSKOCEY-MRVPVSSYSA-N.xyz b/structures_3d/PWMWNFMRSKOCEY-MRVPVSSYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..be8849f892581318f653b5417e3c6a6315f9f1b3 --- /dev/null +++ b/structures_3d/PWMWNFMRSKOCEY-MRVPVSSYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 2.834073 0.309813 0.163680 +C 1.878277 1.249955 0.540149 +C 0.518118 0.963972 0.399681 +C 0.094708 -0.263726 -0.129230 +C 1.072261 -1.206659 -0.491404 +C 2.431485 -0.919771 -0.350195 +C -1.370739 -0.626854 -0.267000 +C -2.315633 0.506851 -0.708506 +O -2.641710 1.366871 0.387920 +O -1.851991 -1.148678 0.980402 +H 3.891566 0.535071 0.273901 +H 2.189538 2.209153 0.946612 +H -0.203807 1.715988 0.712093 +H 0.780693 -2.177124 -0.889029 +H 3.176004 -1.656883 -0.640121 +H -1.456244 -1.427189 -1.012262 +H -1.894488 1.104751 -1.522466 +H -3.263828 0.078184 -1.050476 +H -2.797472 0.757309 1.137804 +H -1.070810 -1.371033 1.518449 diff --git a/structures_3d/PWMWNFMRSKOCEY-QMMMGPOBSA-N.pdb b/structures_3d/PWMWNFMRSKOCEY-QMMMGPOBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..25c3b8ebccd62a79d77d78ba2d33d0f7b01c48c2 --- /dev/null +++ b/structures_3d/PWMWNFMRSKOCEY-QMMMGPOBSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 2.834 0.310 0.164 1.00 0.00 C +HETATM 2 C2 UNL 1 1.878 1.250 0.540 1.00 0.00 C +HETATM 3 C3 UNL 1 0.518 0.964 0.400 1.00 0.00 C +HETATM 4 C4 UNL 1 0.095 -0.264 -0.129 1.00 0.00 C +HETATM 5 C5 UNL 1 1.072 -1.207 -0.491 1.00 0.00 C +HETATM 6 C6 UNL 1 2.431 -0.920 -0.350 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.371 -0.627 -0.267 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.316 0.507 -0.709 1.00 0.00 C +HETATM 9 O1 UNL 1 -2.642 1.367 0.388 1.00 0.00 O +HETATM 10 O2 UNL 1 -1.852 -1.149 0.980 1.00 0.00 O +HETATM 11 H1 UNL 1 3.892 0.535 0.274 1.00 0.00 H +HETATM 12 H2 UNL 1 2.190 2.209 0.947 1.00 0.00 H +HETATM 13 H3 UNL 1 -0.204 1.716 0.712 1.00 0.00 H +HETATM 14 H4 UNL 1 0.781 -2.177 -0.889 1.00 0.00 H +HETATM 15 H5 UNL 1 3.176 -1.657 -0.640 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.456 -1.427 -1.012 1.00 0.00 H +HETATM 17 H7 UNL 1 -1.894 1.105 -1.522 1.00 0.00 H +HETATM 18 H8 UNL 1 -3.264 0.078 -1.050 1.00 0.00 H +HETATM 19 H9 UNL 1 -2.797 0.757 1.138 1.00 0.00 H +HETATM 20 H10 UNL 1 -1.071 -1.371 1.518 1.00 0.00 H +CONECT 1 2 2 6 11 +CONECT 2 3 12 +CONECT 3 4 4 13 +CONECT 4 5 7 +CONECT 5 6 6 14 +CONECT 6 15 +CONECT 7 8 10 16 +CONECT 8 9 17 18 +CONECT 9 19 +CONECT 10 20 +END diff --git a/structures_3d/PWMWNFMRSKOCEY-QMMMGPOBSA-N.sdf b/structures_3d/PWMWNFMRSKOCEY-QMMMGPOBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..99d19b3dc57d70a8737660f3327a81b31f06933b --- /dev/null +++ b/structures_3d/PWMWNFMRSKOCEY-QMMMGPOBSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.8341 0.3098 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8783 1.2500 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5181 0.9640 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0947 -0.2637 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0723 -1.2067 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4315 -0.9198 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3707 -0.6269 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3156 0.5069 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6417 1.3669 0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8520 -1.1487 0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8916 0.5351 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1895 2.2092 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2038 1.7160 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7807 -2.1771 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1760 -1.6569 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4562 -1.4272 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8945 1.1048 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2638 0.0782 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7975 0.7573 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0708 -1.3710 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 7 10 1 0 + 6 1 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 5 14 1 0 + 6 15 1 0 + 7 16 1 0 + 8 17 1 0 + 8 18 1 0 + 9 19 1 0 + 10 20 1 0 +M END diff --git a/structures_3d/PWMWNFMRSKOCEY-QMMMGPOBSA-N.xyz b/structures_3d/PWMWNFMRSKOCEY-QMMMGPOBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..be8849f892581318f653b5417e3c6a6315f9f1b3 --- /dev/null +++ b/structures_3d/PWMWNFMRSKOCEY-QMMMGPOBSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 2.834073 0.309813 0.163680 +C 1.878277 1.249955 0.540149 +C 0.518118 0.963972 0.399681 +C 0.094708 -0.263726 -0.129230 +C 1.072261 -1.206659 -0.491404 +C 2.431485 -0.919771 -0.350195 +C -1.370739 -0.626854 -0.267000 +C -2.315633 0.506851 -0.708506 +O -2.641710 1.366871 0.387920 +O -1.851991 -1.148678 0.980402 +H 3.891566 0.535071 0.273901 +H 2.189538 2.209153 0.946612 +H -0.203807 1.715988 0.712093 +H 0.780693 -2.177124 -0.889029 +H 3.176004 -1.656883 -0.640121 +H -1.456244 -1.427189 -1.012262 +H -1.894488 1.104751 -1.522466 +H -3.263828 0.078184 -1.050476 +H -2.797472 0.757309 1.137804 +H -1.070810 -1.371033 1.518449 diff --git a/structures_3d/PWSKHLMYTZNYKO-UHFFFAOYSA-N.pdb b/structures_3d/PWSKHLMYTZNYKO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d4d1528846680a7c62774efbd65970913398427e --- /dev/null +++ b/structures_3d/PWSKHLMYTZNYKO-UHFFFAOYSA-N.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 0.067 -0.652 -1.001 1.00 0.00 C +HETATM 2 C2 UNL 1 0.311 0.825 -0.673 1.00 0.00 C +HETATM 3 C3 UNL 1 1.797 1.194 -0.610 1.00 0.00 C +HETATM 4 C4 UNL 1 2.536 0.522 0.547 1.00 0.00 C +HETATM 5 N1 UNL 1 3.911 1.005 0.613 1.00 0.00 N +HETATM 6 C5 UNL 1 -1.413 -0.987 -1.227 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.141 -1.547 0.003 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.289 -0.607 1.198 1.00 0.00 C +HETATM 9 N2 UNL 1 -3.073 0.578 0.874 1.00 0.00 N +HETATM 10 H1 UNL 1 0.610 -0.884 -1.926 1.00 0.00 H +HETATM 11 H2 UNL 1 0.483 -1.300 -0.222 1.00 0.00 H +HETATM 12 H3 UNL 1 -0.163 1.095 0.275 1.00 0.00 H +HETATM 13 H4 UNL 1 -0.159 1.444 -1.447 1.00 0.00 H +HETATM 14 H5 UNL 1 1.871 2.284 -0.502 1.00 0.00 H +HETATM 15 H6 UNL 1 2.279 0.939 -1.562 1.00 0.00 H +HETATM 16 H7 UNL 1 2.034 0.744 1.495 1.00 0.00 H +HETATM 17 H8 UNL 1 2.550 -0.565 0.421 1.00 0.00 H +HETATM 18 H9 UNL 1 4.396 0.782 -0.255 1.00 0.00 H +HETATM 19 H10 UNL 1 4.409 0.512 1.353 1.00 0.00 H +HETATM 20 H11 UNL 1 -1.952 -0.128 -1.642 1.00 0.00 H +HETATM 21 H12 UNL 1 -1.458 -1.768 -1.997 1.00 0.00 H +HETATM 22 H13 UNL 1 -3.139 -1.875 -0.314 1.00 0.00 H +HETATM 23 H14 UNL 1 -1.619 -2.452 0.338 1.00 0.00 H +HETATM 24 H15 UNL 1 -1.309 -0.317 1.589 1.00 0.00 H +HETATM 25 H16 UNL 1 -2.800 -1.146 2.003 1.00 0.00 H +HETATM 26 H17 UNL 1 -3.147 1.170 1.700 1.00 0.00 H +HETATM 27 H18 UNL 1 -2.592 1.134 0.170 1.00 0.00 H +CONECT 1 2 6 10 11 +CONECT 2 3 12 13 +CONECT 3 4 14 15 +CONECT 4 5 16 17 +CONECT 5 18 19 +CONECT 6 7 20 21 +CONECT 7 8 22 23 +CONECT 8 9 24 25 +CONECT 9 26 27 +END diff --git a/structures_3d/PWSKHLMYTZNYKO-UHFFFAOYSA-N.sdf b/structures_3d/PWSKHLMYTZNYKO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ffbb74342790bfda68573a192c96477069925521 --- /dev/null +++ b/structures_3d/PWSKHLMYTZNYKO-UHFFFAOYSA-N.sdf @@ -0,0 +1,58 @@ + + RDKit 3D + + 27 26 0 0 0 0 0 0 0 0999 V2000 + 0.0669 -0.6516 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3107 0.8246 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7973 1.1937 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5363 0.5221 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9110 1.0055 0.6133 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4128 -0.9866 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1405 -1.5468 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2893 -0.6070 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0732 0.5776 0.8740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6101 -0.8841 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4831 -1.3000 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1635 1.0951 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1590 1.4439 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8710 2.2837 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2788 0.9390 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0345 0.7438 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5503 -0.5648 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3961 0.7819 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4086 0.5121 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9518 -0.1279 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4577 -1.7676 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1395 -1.8751 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6193 -2.4525 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3094 -0.3172 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8005 -1.1463 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1468 1.1704 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5915 1.1342 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 1 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 9 26 1 0 + 9 27 1 0 +M END diff --git a/structures_3d/PWSKHLMYTZNYKO-UHFFFAOYSA-N.xyz b/structures_3d/PWSKHLMYTZNYKO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e73f2cdc5d14c16e3463d72df4df8fb590956485 --- /dev/null +++ b/structures_3d/PWSKHLMYTZNYKO-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C 0.066926 -0.651568 -1.000570 +C 0.310670 0.824598 -0.672778 +C 1.797257 1.193678 -0.609603 +C 2.536322 0.522074 0.547442 +N 3.910956 1.005491 0.613319 +C -1.412752 -0.986635 -1.226622 +C -2.140526 -1.546842 0.002552 +C -2.289294 -0.607031 1.198010 +N -3.073229 0.577583 0.874048 +H 0.610124 -0.884112 -1.925607 +H 0.483120 -1.299966 -0.222290 +H -0.163454 1.095079 0.274877 +H -0.158984 1.443921 -1.447103 +H 1.871002 2.283718 -0.501642 +H 2.278800 0.938969 -1.562187 +H 2.034481 0.743829 1.495186 +H 2.550251 -0.564822 0.420754 +H 4.396138 0.781893 -0.254847 +H 4.408563 0.512139 1.353444 +H -1.951753 -0.127872 -1.642048 +H -1.457691 -1.767613 -1.997497 +H -3.139457 -1.875126 -0.313986 +H -1.619258 -2.452480 0.338136 +H -1.309449 -0.317201 1.588890 +H -2.800451 -1.146288 2.003480 +H -3.146772 1.170387 1.700039 +H -2.591540 1.134198 0.169931 diff --git a/structures_3d/PWYYWQHXAPXYMF-UHFFFAOYSA-N.pdb b/structures_3d/PWYYWQHXAPXYMF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..160c93b745d8ba40d23e4b8587bdcad5f680d3c6 --- /dev/null +++ b/structures_3d/PWYYWQHXAPXYMF-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 SR1 UNL 1 0.000 0.000 0.000 1.00 0.00 SR2+ +END diff --git a/structures_3d/PWYYWQHXAPXYMF-UHFFFAOYSA-N.sdf b/structures_3d/PWYYWQHXAPXYMF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f89becfbdb5363f83454eee1aa2fe22c480977e9 --- /dev/null +++ b/structures_3d/PWYYWQHXAPXYMF-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Sr 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 2 +M END diff --git a/structures_3d/PWYYWQHXAPXYMF-UHFFFAOYSA-N.xyz b/structures_3d/PWYYWQHXAPXYMF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ec85de5afad9fb38ad99f57bdfcc1088c0321ee8 --- /dev/null +++ b/structures_3d/PWYYWQHXAPXYMF-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Sr 0.000000 0.000000 0.000000 diff --git a/structures_3d/PXFKRXXEFJDOMO-UHFFFAOYSA-M.pdb b/structures_3d/PXFKRXXEFJDOMO-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5fc067e834b51f931decfc573bc221c442cfa802 --- /dev/null +++ b/structures_3d/PXFKRXXEFJDOMO-UHFFFAOYSA-M.pdb @@ -0,0 +1,41 @@ +HETATM 1 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 2 C1 UNL 1 4.213 0.064 -0.753 1.00 0.00 C +HETATM 3 N1 UNL 1 2.865 -0.330 -0.367 1.00 0.00 N1+ +HETATM 4 C2 UNL 1 2.068 0.369 0.454 1.00 0.00 C +HETATM 5 N2 UNL 1 0.910 -0.302 0.568 1.00 0.00 N +HETATM 6 C3 UNL 1 0.980 -1.466 -0.181 1.00 0.00 C +HETATM 7 C4 UNL 1 2.211 -1.481 -0.774 1.00 0.00 C +HETATM 8 C5 UNL 1 -0.226 0.134 1.387 1.00 0.00 C +HETATM 9 C6 UNL 1 -0.928 1.356 0.800 1.00 0.00 C +HETATM 10 C7 UNL 1 -1.546 1.138 -0.585 1.00 0.00 C +HETATM 11 C8 UNL 1 -2.616 0.046 -0.669 1.00 0.00 C +HETATM 12 C9 UNL 1 -3.814 0.298 0.232 1.00 0.00 C +HETATM 13 H1 UNL 1 4.408 1.089 -0.428 1.00 0.00 H +HETATM 14 H2 UNL 1 4.308 0.007 -1.841 1.00 0.00 H +HETATM 15 H3 UNL 1 4.929 -0.612 -0.280 1.00 0.00 H +HETATM 16 H4 UNL 1 2.311 1.308 0.938 1.00 0.00 H +HETATM 17 H5 UNL 1 0.138 -2.137 -0.197 1.00 0.00 H +HETATM 18 H6 UNL 1 2.712 -2.166 -1.436 1.00 0.00 H +HETATM 19 H7 UNL 1 0.168 0.379 2.380 1.00 0.00 H +HETATM 20 H8 UNL 1 -0.920 -0.703 1.516 1.00 0.00 H +HETATM 21 H9 UNL 1 -0.206 2.178 0.722 1.00 0.00 H +HETATM 22 H10 UNL 1 -1.699 1.694 1.501 1.00 0.00 H +HETATM 23 H11 UNL 1 -0.752 0.905 -1.304 1.00 0.00 H +HETATM 24 H12 UNL 1 -1.986 2.087 -0.917 1.00 0.00 H +HETATM 25 H13 UNL 1 -2.185 -0.933 -0.437 1.00 0.00 H +HETATM 26 H14 UNL 1 -2.967 -0.011 -1.707 1.00 0.00 H +HETATM 27 H15 UNL 1 -4.252 1.283 0.038 1.00 0.00 H +HETATM 28 H16 UNL 1 -3.539 0.243 1.289 1.00 0.00 H +HETATM 29 H17 UNL 1 -4.586 -0.457 0.051 1.00 0.00 H +CONECT 2 3 13 14 15 +CONECT 3 4 4 7 +CONECT 4 5 16 +CONECT 5 6 8 +CONECT 6 7 7 17 +CONECT 7 18 +CONECT 8 9 19 20 +CONECT 9 10 21 22 +CONECT 10 11 23 24 +CONECT 11 12 25 26 +CONECT 12 27 28 29 +END diff --git a/structures_3d/PXFKRXXEFJDOMO-UHFFFAOYSA-M.sdf b/structures_3d/PXFKRXXEFJDOMO-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3eed6fa295137b82310544784c598f350199ea47 --- /dev/null +++ b/structures_3d/PXFKRXXEFJDOMO-UHFFFAOYSA-M.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2128 0.0638 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8645 -0.3304 -0.3665 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0676 0.3688 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9104 -0.3021 0.5684 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9801 -1.4665 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2107 -1.4814 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2257 0.1342 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9278 1.3559 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5461 1.1375 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6157 0.0461 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8143 0.2984 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4077 1.0891 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3076 0.0065 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9294 -0.6125 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3115 1.3081 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1377 -2.1365 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7123 -2.1660 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1682 0.3790 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9196 -0.7027 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2058 2.1782 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6995 1.6941 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7515 0.9047 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9856 2.0867 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1847 -0.9332 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9667 -0.0107 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2520 1.2826 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5395 0.2428 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5858 -0.4570 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 7 3 1 0 + 2 13 1 0 + 2 14 1 0 + 2 15 1 0 + 4 16 1 0 + 6 17 1 0 + 7 18 1 0 + 8 19 1 0 + 8 20 1 0 + 9 21 1 0 + 9 22 1 0 + 10 23 1 0 + 10 24 1 0 + 11 25 1 0 + 11 26 1 0 + 12 27 1 0 + 12 28 1 0 + 12 29 1 0 +M CHG 2 1 -1 3 1 +M END diff --git a/structures_3d/PXFKRXXEFJDOMO-UHFFFAOYSA-M.xyz b/structures_3d/PXFKRXXEFJDOMO-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..825b4fd713d7e868a03106e81826ffb5dc6b7439 --- /dev/null +++ b/structures_3d/PXFKRXXEFJDOMO-UHFFFAOYSA-M.xyz @@ -0,0 +1,31 @@ +29 + +Br 0.000000 0.000000 0.000000 +C 4.212803 0.063787 -0.753382 +N 2.864512 -0.330448 -0.366535 +C 2.067580 0.368805 0.454479 +N 0.910353 -0.302051 0.568379 +C 0.980070 -1.466484 -0.181126 +C 2.210710 -1.481352 -0.773977 +C -0.225653 0.134191 1.386790 +C -0.927848 1.355899 0.799956 +C -1.546066 1.137534 -0.584849 +C -2.615709 0.046094 -0.669247 +C -3.814340 0.298366 0.231785 +H 4.407684 1.089077 -0.427910 +H 4.307569 0.006507 -1.841082 +H 4.929399 -0.612484 -0.279989 +H 2.311475 1.308059 0.937861 +H 0.137688 -2.136524 -0.197254 +H 2.712334 -2.165963 -1.436281 +H 0.168220 0.379036 2.380428 +H -0.919603 -0.702676 1.516446 +H -0.205755 2.178151 0.721827 +H -1.699499 1.694085 1.500699 +H -0.751543 0.904674 -1.303998 +H -1.985613 2.086653 -0.916975 +H -2.184720 -0.933153 -0.436675 +H -2.966748 -0.010676 -1.706825 +H -4.252032 1.282634 0.037792 +H -3.539467 0.242797 1.289162 +H -4.585802 -0.456953 0.050503 diff --git a/structures_3d/PXKKZQSOBCSMMU-UHFFFAOYSA-N.pdb b/structures_3d/PXKKZQSOBCSMMU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3aeb867ac081691dada9519e7adb7d659764e1c3 --- /dev/null +++ b/structures_3d/PXKKZQSOBCSMMU-UHFFFAOYSA-N.pdb @@ -0,0 +1,114 @@ +HETATM 1 O1 UNL 1 1.749 -1.539 0.172 1.00 0.00 O +HETATM 2 C1 UNL 1 2.398 -0.892 0.978 1.00 0.00 C +HETATM 3 O2 UNL 1 3.574 -0.260 0.745 1.00 0.00 O +HETATM 4 C2 UNL 1 4.053 -0.358 -0.604 1.00 0.00 C +HETATM 5 C3 UNL 1 5.485 0.165 -0.631 1.00 0.00 C +HETATM 6 C4 UNL 1 6.062 0.156 -2.044 1.00 0.00 C +HETATM 7 C5 UNL 1 7.506 0.635 -2.056 1.00 0.00 C +HETATM 8 C6 UNL 1 2.013 -0.667 2.395 1.00 0.00 C +HETATM 9 C7 UNL 1 2.998 -0.786 3.390 1.00 0.00 C +HETATM 10 C8 UNL 1 2.674 -0.596 4.733 1.00 0.00 C +HETATM 11 C9 UNL 1 1.365 -0.287 5.095 1.00 0.00 C +HETATM 12 C10 UNL 1 0.377 -0.169 4.115 1.00 0.00 C +HETATM 13 C11 UNL 1 0.687 -0.360 2.757 1.00 0.00 C +HETATM 14 C12 UNL 1 -0.411 -0.179 1.769 1.00 0.00 C +HETATM 15 C13 UNL 1 -0.778 1.155 1.230 1.00 0.00 C +HETATM 16 C14 UNL 1 -0.083 2.319 1.558 1.00 0.00 C +HETATM 17 C15 UNL 1 -0.483 3.566 1.048 1.00 0.00 C +HETATM 18 C16 UNL 1 -1.591 3.719 0.199 1.00 0.00 C +HETATM 19 N1 UNL 1 -1.988 4.959 -0.290 1.00 0.00 N +HETATM 20 C17 UNL 1 -1.152 6.161 -0.143 1.00 0.00 C +HETATM 21 C18 UNL 1 0.022 6.152 -1.114 1.00 0.00 C +HETATM 22 C19 UNL 1 -3.309 5.160 -0.903 1.00 0.00 C +HETATM 23 C20 UNL 1 -3.247 5.002 -2.415 1.00 0.00 C +HETATM 24 C21 UNL 1 -2.266 2.531 -0.123 1.00 0.00 C +HETATM 25 C22 UNL 1 -1.866 1.281 0.377 1.00 0.00 C +HETATM 26 O3 UNL 1 -2.601 0.197 -0.033 1.00 0.00 O +HETATM 27 C23 UNL 1 -1.120 -1.249 1.321 1.00 0.00 C +HETATM 28 C24 UNL 1 -0.875 -2.609 1.800 1.00 0.00 C +HETATM 29 C25 UNL 1 -1.431 -3.681 1.222 1.00 0.00 C +HETATM 30 C26 UNL 1 -2.180 -1.076 0.326 1.00 0.00 C +HETATM 31 C27 UNL 1 -2.763 -2.129 -0.265 1.00 0.00 C +HETATM 32 C28 UNL 1 -2.357 -3.538 0.050 1.00 0.00 C +HETATM 33 N2 UNL 1 -2.784 -4.564 -0.640 1.00 0.00 N1+ +HETATM 34 C29 UNL 1 -2.425 -5.996 -0.312 1.00 0.00 C +HETATM 35 C30 UNL 1 -1.111 -6.364 -0.978 1.00 0.00 C +HETATM 36 C31 UNL 1 -3.662 -4.435 -1.865 1.00 0.00 C +HETATM 37 C32 UNL 1 -5.122 -4.441 -1.454 1.00 0.00 C +HETATM 38 H1 UNL 1 3.412 0.249 -1.252 1.00 0.00 H +HETATM 39 H2 UNL 1 4.031 -1.403 -0.938 1.00 0.00 H +HETATM 40 H3 UNL 1 5.513 1.182 -0.216 1.00 0.00 H +HETATM 41 H4 UNL 1 6.103 -0.448 0.037 1.00 0.00 H +HETATM 42 H5 UNL 1 5.464 0.805 -2.694 1.00 0.00 H +HETATM 43 H6 UNL 1 6.015 -0.857 -2.461 1.00 0.00 H +HETATM 44 H7 UNL 1 8.141 -0.023 -1.452 1.00 0.00 H +HETATM 45 H8 UNL 1 7.897 0.640 -3.079 1.00 0.00 H +HETATM 46 H9 UNL 1 7.586 1.652 -1.657 1.00 0.00 H +HETATM 47 H10 UNL 1 4.026 -1.027 3.124 1.00 0.00 H +HETATM 48 H11 UNL 1 3.444 -0.682 5.497 1.00 0.00 H +HETATM 49 H12 UNL 1 1.113 -0.131 6.142 1.00 0.00 H +HETATM 50 H13 UNL 1 -0.637 0.088 4.417 1.00 0.00 H +HETATM 51 H14 UNL 1 0.781 2.296 2.217 1.00 0.00 H +HETATM 52 H15 UNL 1 0.105 4.425 1.357 1.00 0.00 H +HETATM 53 H16 UNL 1 -0.807 6.280 0.890 1.00 0.00 H +HETATM 54 H17 UNL 1 -1.744 7.063 -0.344 1.00 0.00 H +HETATM 55 H18 UNL 1 0.648 7.034 -0.955 1.00 0.00 H +HETATM 56 H19 UNL 1 0.653 5.267 -0.993 1.00 0.00 H +HETATM 57 H20 UNL 1 -0.327 6.168 -2.151 1.00 0.00 H +HETATM 58 H21 UNL 1 -4.061 4.486 -0.478 1.00 0.00 H +HETATM 59 H22 UNL 1 -3.682 6.166 -0.669 1.00 0.00 H +HETATM 60 H23 UNL 1 -2.581 5.746 -2.861 1.00 0.00 H +HETATM 61 H24 UNL 1 -4.243 5.139 -2.848 1.00 0.00 H +HETATM 62 H25 UNL 1 -2.884 4.012 -2.706 1.00 0.00 H +HETATM 63 H26 UNL 1 -3.118 2.543 -0.793 1.00 0.00 H +HETATM 64 H27 UNL 1 -0.202 -2.766 2.640 1.00 0.00 H +HETATM 65 H28 UNL 1 -1.172 -4.656 1.617 1.00 0.00 H +HETATM 66 H29 UNL 1 -3.541 -1.929 -0.992 1.00 0.00 H +HETATM 67 H30 UNL 1 -3.235 -6.639 -0.676 1.00 0.00 H +HETATM 68 H31 UNL 1 -2.395 -6.124 0.773 1.00 0.00 H +HETATM 69 H32 UNL 1 -0.289 -5.723 -0.644 1.00 0.00 H +HETATM 70 H33 UNL 1 -0.848 -7.400 -0.740 1.00 0.00 H +HETATM 71 H34 UNL 1 -1.179 -6.278 -2.068 1.00 0.00 H +HETATM 72 H35 UNL 1 -3.443 -5.279 -2.526 1.00 0.00 H +HETATM 73 H36 UNL 1 -3.386 -3.530 -2.414 1.00 0.00 H +HETATM 74 H37 UNL 1 -5.764 -4.374 -2.339 1.00 0.00 H +HETATM 75 H38 UNL 1 -5.365 -3.598 -0.798 1.00 0.00 H +HETATM 76 H39 UNL 1 -5.384 -5.361 -0.918 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 8 +CONECT 3 4 +CONECT 4 5 38 39 +CONECT 5 6 40 41 +CONECT 6 7 42 43 +CONECT 7 44 45 46 +CONECT 8 9 9 13 +CONECT 9 10 47 +CONECT 10 11 11 48 +CONECT 11 12 49 +CONECT 12 13 13 50 +CONECT 13 14 +CONECT 14 15 27 27 +CONECT 15 16 25 25 +CONECT 16 17 17 51 +CONECT 17 18 52 +CONECT 18 19 24 24 +CONECT 19 20 22 +CONECT 20 21 53 54 +CONECT 21 55 56 57 +CONECT 22 23 58 59 +CONECT 23 60 61 62 +CONECT 24 25 63 +CONECT 25 26 +CONECT 26 30 +CONECT 27 28 30 +CONECT 28 29 29 64 +CONECT 29 32 65 +CONECT 30 31 31 +CONECT 31 32 66 +CONECT 32 33 33 +CONECT 33 34 36 +CONECT 34 35 67 68 +CONECT 35 69 70 71 +CONECT 36 37 72 73 +CONECT 37 74 75 76 +END diff --git a/structures_3d/PXKKZQSOBCSMMU-UHFFFAOYSA-N.sdf b/structures_3d/PXKKZQSOBCSMMU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..af296c8886bd819267c2e6f96b01d58930da4942 --- /dev/null +++ b/structures_3d/PXKKZQSOBCSMMU-UHFFFAOYSA-N.sdf @@ -0,0 +1,161 @@ + + RDKit 3D + + 76 79 0 0 0 0 0 0 0 0999 V2000 + 1.7490 -1.5385 0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3976 -0.8924 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5738 -0.2600 0.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0531 -0.3584 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4848 0.1652 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0624 0.1561 -2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5062 0.6351 -2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0130 -0.6666 2.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9984 -0.7865 3.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6735 -0.5958 4.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3646 -0.2874 5.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3772 -0.1690 4.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6866 -0.3603 2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4109 -0.1786 1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7781 1.1547 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0832 2.3193 1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4828 3.5662 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5909 3.7187 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9885 4.9586 -0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1516 6.1613 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0216 6.1519 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3088 5.1604 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2469 5.0025 -2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2657 2.5309 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8656 1.2807 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6007 0.1973 -0.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1202 -1.2486 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8746 -2.6087 1.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4313 -3.6812 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1798 -1.0757 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7634 -2.1289 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3574 -3.5385 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7841 -4.5637 -0.6399 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4252 -5.9956 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1114 -6.3643 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6621 -4.4347 -1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1222 -4.4413 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4116 0.2493 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0315 -1.4027 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5126 1.1820 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1029 -0.4478 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4637 0.8054 -2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0154 -0.8572 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1408 -0.0232 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8967 0.6401 -3.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5860 1.6516 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0262 -1.0271 3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4441 -0.6818 5.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1134 -0.1307 6.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6375 0.0876 4.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7811 2.2963 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1054 4.4254 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8073 6.2795 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7436 7.0629 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6481 7.0341 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6533 5.2675 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3274 6.1679 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0608 4.4861 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6816 6.1658 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5814 5.7463 -2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2426 5.1394 -2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8843 4.0123 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1184 2.5434 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2020 -2.7656 2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1723 -4.6562 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5410 -1.9285 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2354 -6.6386 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3945 -6.1236 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2891 -5.7232 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8480 -7.4000 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1790 -6.2780 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4428 -5.2792 -2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3863 -3.5300 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7644 -4.3739 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3653 -3.5982 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3844 -5.3615 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 19 22 1 0 + 22 23 1 0 + 18 24 2 0 + 24 25 1 0 + 25 26 1 0 + 14 27 2 0 + 27 28 1 0 + 28 29 2 0 + 27 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 3 + 33 34 1 0 + 34 35 1 0 + 33 36 1 0 + 36 37 1 0 + 13 8 1 0 + 25 15 2 0 + 30 26 1 0 + 32 29 1 0 + 4 38 1 0 + 4 39 1 0 + 5 40 1 0 + 5 41 1 0 + 6 42 1 0 + 6 43 1 0 + 7 44 1 0 + 7 45 1 0 + 7 46 1 0 + 9 47 1 0 + 10 48 1 0 + 11 49 1 0 + 12 50 1 0 + 16 51 1 0 + 17 52 1 0 + 20 53 1 0 + 20 54 1 0 + 21 55 1 0 + 21 56 1 0 + 21 57 1 0 + 22 58 1 0 + 22 59 1 0 + 23 60 1 0 + 23 61 1 0 + 23 62 1 0 + 24 63 1 0 + 28 64 1 0 + 29 65 1 0 + 31 66 1 0 + 34 67 1 0 + 34 68 1 0 + 35 69 1 0 + 35 70 1 0 + 35 71 1 0 + 36 72 1 0 + 36 73 1 0 + 37 74 1 0 + 37 75 1 0 + 37 76 1 0 +M CHG 1 33 1 +M END diff --git a/structures_3d/PXKKZQSOBCSMMU-UHFFFAOYSA-N.xyz b/structures_3d/PXKKZQSOBCSMMU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3f390dcfffc7dda119ba8660b3a5a2785d928221 --- /dev/null +++ b/structures_3d/PXKKZQSOBCSMMU-UHFFFAOYSA-N.xyz @@ -0,0 +1,78 @@ +76 + +O 1.749011 -1.538543 0.171901 +C 2.397591 -0.892360 0.978172 +O 3.573805 -0.260049 0.744739 +C 4.053059 -0.358415 -0.603633 +C 5.484839 0.165187 -0.631302 +C 6.062422 0.156110 -2.043649 +C 7.506218 0.635115 -2.055958 +C 2.013006 -0.666581 2.394997 +C 2.998364 -0.786480 3.389584 +C 2.673503 -0.595783 4.733021 +C 1.364600 -0.287374 5.094877 +C 0.377199 -0.168988 4.115320 +C 0.686597 -0.360306 2.756800 +C -0.410913 -0.178625 1.768613 +C -0.778122 1.154696 1.230420 +C -0.083160 2.319335 1.557751 +C -0.482816 3.566181 1.047654 +C -1.590942 3.718693 0.198985 +N -1.988469 4.958571 -0.290316 +C -1.151642 6.161280 -0.143492 +C 0.021565 6.151913 -1.114093 +C -3.308755 5.160368 -0.903229 +C -3.246860 5.002468 -2.414534 +C -2.265679 2.530939 -0.122634 +C -1.865579 1.280684 0.376702 +O -2.600678 0.197326 -0.032756 +C -1.120175 -1.248588 1.320521 +C -0.874584 -2.608659 1.800413 +C -1.431326 -3.681196 1.222140 +C -2.179849 -1.075698 0.325825 +C -2.763363 -2.128927 -0.264657 +C -2.357369 -3.538476 0.049607 +N -2.784117 -4.563714 -0.639948 +C -2.425211 -5.995597 -0.312368 +C -1.111353 -6.364342 -0.977857 +C -3.662128 -4.434695 -1.865145 +C -5.122249 -4.441298 -1.453791 +H 3.411609 0.249333 -1.251584 +H 4.031482 -1.402740 -0.937955 +H 5.512616 1.181992 -0.215784 +H 6.102911 -0.447844 0.037312 +H 5.463735 0.805414 -2.694255 +H 6.015397 -0.857230 -2.460805 +H 8.140781 -0.023192 -1.452381 +H 7.896707 0.640099 -3.078898 +H 7.586043 1.651576 -1.656713 +H 4.026205 -1.027076 3.123714 +H 3.444094 -0.681771 5.497147 +H 1.113402 -0.130666 6.141997 +H -0.637469 0.087588 4.416938 +H 0.781093 2.296318 2.217178 +H 0.105387 4.425351 1.356638 +H -0.807320 6.279535 0.890320 +H -1.743640 7.062916 -0.344251 +H 0.648070 7.034066 -0.954913 +H 0.653336 5.267460 -0.992677 +H -0.327435 6.167906 -2.151169 +H -4.060850 4.486105 -0.478228 +H -3.681593 6.165787 -0.669239 +H -2.581388 5.746255 -2.861407 +H -4.242589 5.139366 -2.847947 +H -2.884280 4.012307 -2.705925 +H -3.118424 2.543418 -0.793236 +H -0.201976 -2.765566 2.639528 +H -1.172320 -4.656179 1.616597 +H -3.540953 -1.928524 -0.991878 +H -3.235422 -6.638601 -0.676441 +H -2.394505 -6.123566 0.773256 +H -0.289099 -5.723202 -0.644070 +H -0.847981 -7.399965 -0.740488 +H -1.179002 -6.278000 -2.068160 +H -3.442794 -5.279226 -2.526134 +H -3.386254 -3.529986 -2.414096 +H -5.764383 -4.373941 -2.338986 +H -5.365281 -3.598190 -0.798179 +H -5.384352 -5.361497 -0.918151 diff --git a/structures_3d/PYFIQROSWQERAS-LBPRGKRZSA-N.pdb b/structures_3d/PYFIQROSWQERAS-LBPRGKRZSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c12f96f52aa879c2e78bd3ccb430255f742b90a4 --- /dev/null +++ b/structures_3d/PYFIQROSWQERAS-LBPRGKRZSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 -3.612 0.932 2.263 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.075 2.210 1.960 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.744 2.827 0.751 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.930 2.116 -0.139 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.447 0.837 0.136 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.801 0.235 1.361 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.646 0.431 -0.981 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.686 1.464 -1.897 1.00 0.00 C +HETATM 9 N1 UNL 1 -2.462 2.468 -1.383 1.00 0.00 N +HETATM 10 C9 UNL 1 -0.905 -0.863 -1.138 1.00 0.00 C +HETATM 11 C10 UNL 1 0.267 -1.037 -0.164 1.00 0.00 C +HETATM 12 C11 UNL 1 1.469 -0.152 -0.569 1.00 0.00 C +HETATM 13 O1 UNL 1 2.467 -0.605 -1.133 1.00 0.00 O +HETATM 14 N2 UNL 1 1.330 1.187 -0.274 1.00 0.00 N +HETATM 15 C12 UNL 1 2.456 2.099 -0.394 1.00 0.00 C +HETATM 16 C13 UNL 1 3.240 2.239 0.904 1.00 0.00 C +HETATM 17 O2 UNL 1 4.287 2.853 1.042 1.00 0.00 O +HETATM 18 O3 UNL 1 2.640 1.672 1.973 1.00 0.00 O +HETATM 19 N3 UNL 1 0.734 -2.422 -0.172 1.00 0.00 N +HETATM 20 C14 UNL 1 1.334 -2.964 0.946 1.00 0.00 C +HETATM 21 O4 UNL 1 1.207 -2.513 2.080 1.00 0.00 O +HETATM 22 C15 UNL 1 2.163 -4.217 0.637 1.00 0.00 C +HETATM 23 N4 UNL 1 2.655 -4.181 -0.758 1.00 0.00 N +HETATM 24 H1 UNL 1 -3.884 0.468 3.208 1.00 0.00 H +HETATM 25 H2 UNL 1 -4.707 2.735 2.673 1.00 0.00 H +HETATM 26 H3 UNL 1 -4.111 3.821 0.516 1.00 0.00 H +HETATM 27 H4 UNL 1 -2.451 -0.763 1.612 1.00 0.00 H +HETATM 28 H5 UNL 1 -1.227 1.569 -2.872 1.00 0.00 H +HETATM 29 H6 UNL 1 -2.667 3.342 -1.846 1.00 0.00 H +HETATM 30 H7 UNL 1 -0.546 -0.956 -2.172 1.00 0.00 H +HETATM 31 H8 UNL 1 -1.624 -1.681 -0.994 1.00 0.00 H +HETATM 32 H9 UNL 1 -0.020 -0.772 0.860 1.00 0.00 H +HETATM 33 H10 UNL 1 0.617 1.437 0.404 1.00 0.00 H +HETATM 34 H11 UNL 1 2.045 3.080 -0.650 1.00 0.00 H +HETATM 35 H12 UNL 1 3.135 1.758 -1.180 1.00 0.00 H +HETATM 36 H13 UNL 1 3.262 1.826 2.714 1.00 0.00 H +HETATM 37 H14 UNL 1 1.167 -2.757 -1.033 1.00 0.00 H +HETATM 38 H15 UNL 1 1.532 -5.097 0.787 1.00 0.00 H +HETATM 39 H16 UNL 1 3.015 -4.253 1.322 1.00 0.00 H +HETATM 40 H17 UNL 1 3.280 -3.373 -0.854 1.00 0.00 H +HETATM 41 H18 UNL 1 3.246 -4.998 -0.910 1.00 0.00 H +CONECT 1 2 2 6 24 +CONECT 2 3 25 +CONECT 3 4 4 26 +CONECT 4 5 9 +CONECT 5 6 6 7 +CONECT 6 27 +CONECT 7 8 8 10 +CONECT 8 9 28 +CONECT 9 29 +CONECT 10 11 30 31 +CONECT 11 12 19 32 +CONECT 12 13 13 14 +CONECT 14 15 33 +CONECT 15 16 34 35 +CONECT 16 17 17 18 +CONECT 18 36 +CONECT 19 20 37 +CONECT 20 21 21 22 +CONECT 22 23 38 39 +CONECT 23 40 41 +END diff --git a/structures_3d/PYFIQROSWQERAS-LBPRGKRZSA-N.sdf b/structures_3d/PYFIQROSWQERAS-LBPRGKRZSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..aaaf11fa2356991df366d66c150250c3d1b2ea0e --- /dev/null +++ b/structures_3d/PYFIQROSWQERAS-LBPRGKRZSA-N.sdf @@ -0,0 +1,88 @@ + + RDKit 3D + + 41 42 0 0 0 0 0 0 0 0999 V2000 + -3.6124 0.9325 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0751 2.2103 1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7440 2.8272 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9300 2.1162 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4470 0.8365 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8007 0.2349 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6463 0.4310 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6864 1.4644 -1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4616 2.4678 -1.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9048 -0.8630 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2668 -1.0373 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4695 -0.1521 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4670 -0.6048 -1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3299 1.1867 -0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4560 2.0990 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2396 2.2389 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2868 2.8526 1.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6395 1.6722 1.9732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7340 -2.4220 -0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3344 -2.9644 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2066 -2.5131 2.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1625 -4.2167 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6549 -4.1808 -0.7579 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8842 0.4684 3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7070 2.7351 2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1115 3.8208 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4510 -0.7631 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2274 1.5692 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6673 3.3422 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5459 -0.9562 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6237 -1.6810 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0200 -0.7721 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6168 1.4369 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0448 3.0796 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1353 1.7577 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2621 1.8256 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1671 -2.7574 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5320 -5.0975 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0151 -4.2525 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2797 -3.3733 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2458 -4.9983 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 11 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 6 1 1 0 + 9 4 1 0 + 1 24 1 0 + 2 25 1 0 + 3 26 1 0 + 6 27 1 0 + 8 28 1 0 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 11 32 1 0 + 14 33 1 0 + 15 34 1 0 + 15 35 1 0 + 18 36 1 0 + 19 37 1 0 + 22 38 1 0 + 22 39 1 0 + 23 40 1 0 + 23 41 1 0 +M END diff --git a/structures_3d/PYFIQROSWQERAS-LBPRGKRZSA-N.xyz b/structures_3d/PYFIQROSWQERAS-LBPRGKRZSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..47032f324b1c710fae8050fcba989110cd4cd82d --- /dev/null +++ b/structures_3d/PYFIQROSWQERAS-LBPRGKRZSA-N.xyz @@ -0,0 +1,43 @@ +41 + +C -3.612393 0.932463 2.263283 +C -4.075072 2.210276 1.960281 +C -3.743968 2.827227 0.750699 +C -2.929953 2.116203 -0.139160 +C -2.446987 0.836501 0.135892 +C -2.800676 0.234855 1.361373 +C -1.646307 0.431036 -0.980849 +C -1.686358 1.464438 -1.897030 +N -2.461607 2.467822 -1.382972 +C -0.904831 -0.863034 -1.137867 +C 0.266791 -1.037304 -0.163982 +C 1.469465 -0.152133 -0.569094 +O 2.466992 -0.604809 -1.133142 +N 1.329935 1.186715 -0.273738 +C 2.455971 2.099024 -0.394367 +C 3.239642 2.238946 0.904214 +O 4.286845 2.852642 1.042135 +O 2.639512 1.672226 1.973203 +N 0.733998 -2.421983 -0.171894 +C 1.334357 -2.964409 0.946178 +O 1.206579 -2.513119 2.079610 +C 2.162546 -4.216748 0.636668 +N 2.654869 -4.180753 -0.757923 +H -3.884241 0.468388 3.208395 +H -4.706975 2.735059 2.673328 +H -4.111454 3.820757 0.515558 +H -2.450968 -0.763124 1.611845 +H -1.227438 1.569208 -2.871737 +H -2.667344 3.342156 -1.846317 +H -0.545865 -0.956185 -2.171758 +H -1.623708 -1.681027 -0.993953 +H -0.020040 -0.772082 0.859583 +H 0.616821 1.436853 0.404107 +H 2.044802 3.079599 -0.649858 +H 3.135279 1.757741 -1.180287 +H 3.262139 1.825586 2.714214 +H 1.167103 -2.757391 -1.033248 +H 1.531989 -5.097487 0.787482 +H 3.015066 -4.252540 1.321515 +H 3.279663 -3.373289 -0.853587 +H 3.245823 -4.998302 -0.909642 diff --git a/structures_3d/PYIHTIJNCRKDBV-UHFFFAOYSA-L.pdb b/structures_3d/PYIHTIJNCRKDBV-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..115558befaeb90218359fd473b91b14581867532 --- /dev/null +++ b/structures_3d/PYIHTIJNCRKDBV-UHFFFAOYSA-L.pdb @@ -0,0 +1,59 @@ +HETATM 1 C1 UNL 1 -4.755 0.603 0.881 1.00 0.00 C +HETATM 2 N1 UNL 1 -4.161 -0.116 -0.328 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -2.643 -0.329 -0.183 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.840 0.973 -0.100 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.332 0.759 0.125 1.00 0.00 C +HETATM 6 C5 UNL 1 0.369 0.032 -1.028 1.00 0.00 C +HETATM 7 C6 UNL 1 1.896 0.227 -1.049 1.00 0.00 C +HETATM 8 C7 UNL 1 2.610 -0.361 0.172 1.00 0.00 C +HETATM 9 N2 UNL 1 4.144 -0.238 0.114 1.00 0.00 N1+ +HETATM 10 C8 UNL 1 4.598 1.218 0.040 1.00 0.00 C +HETATM 11 C9 UNL 1 4.736 -1.011 -1.062 1.00 0.00 C +HETATM 12 C10 UNL 1 4.716 -0.843 1.406 1.00 0.00 C +HETATM 13 C11 UNL 1 -4.826 -1.498 -0.424 1.00 0.00 C +HETATM 14 C12 UNL 1 -4.510 0.659 -1.597 1.00 0.00 C +HETATM 15 H1 UNL 1 -4.390 1.633 0.897 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.450 0.067 1.785 1.00 0.00 H +HETATM 17 H3 UNL 1 -5.845 0.601 0.784 1.00 0.00 H +HETATM 18 H4 UNL 1 -2.492 -0.929 0.722 1.00 0.00 H +HETATM 19 H5 UNL 1 -2.327 -0.921 -1.050 1.00 0.00 H +HETATM 20 H6 UNL 1 -2.205 1.586 0.731 1.00 0.00 H +HETATM 21 H7 UNL 1 -1.972 1.563 -1.013 1.00 0.00 H +HETATM 22 H8 UNL 1 -0.176 0.208 1.060 1.00 0.00 H +HETATM 23 H9 UNL 1 0.126 1.747 0.259 1.00 0.00 H +HETATM 24 H10 UNL 1 0.137 -1.039 -0.987 1.00 0.00 H +HETATM 25 H11 UNL 1 -0.026 0.405 -1.982 1.00 0.00 H +HETATM 26 H12 UNL 1 2.106 1.298 -1.136 1.00 0.00 H +HETATM 27 H13 UNL 1 2.268 -0.246 -1.965 1.00 0.00 H +HETATM 28 H14 UNL 1 2.382 -1.429 0.271 1.00 0.00 H +HETATM 29 H15 UNL 1 2.291 0.149 1.088 1.00 0.00 H +HETATM 30 H16 UNL 1 4.302 1.632 -0.927 1.00 0.00 H +HETATM 31 H17 UNL 1 4.127 1.768 0.860 1.00 0.00 H +HETATM 32 H18 UNL 1 5.688 1.246 0.135 1.00 0.00 H +HETATM 33 H19 UNL 1 4.358 -2.037 -1.026 1.00 0.00 H +HETATM 34 H20 UNL 1 4.442 -0.521 -1.993 1.00 0.00 H +HETATM 35 H21 UNL 1 5.827 -1.001 -0.970 1.00 0.00 H +HETATM 36 H22 UNL 1 5.807 -0.763 1.376 1.00 0.00 H +HETATM 37 H23 UNL 1 4.410 -1.892 1.458 1.00 0.00 H +HETATM 38 H24 UNL 1 4.315 -0.282 2.255 1.00 0.00 H +HETATM 39 H25 UNL 1 -4.422 -2.013 -1.301 1.00 0.00 H +HETATM 40 H26 UNL 1 -5.906 -1.360 -0.526 1.00 0.00 H +HETATM 41 H27 UNL 1 -4.595 -2.053 0.490 1.00 0.00 H +HETATM 42 H28 UNL 1 -5.598 0.663 -1.712 1.00 0.00 H +HETATM 43 H29 UNL 1 -4.036 0.160 -2.447 1.00 0.00 H +HETATM 44 H30 UNL 1 -4.147 1.685 -1.496 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 13 14 +CONECT 3 4 18 19 +CONECT 4 5 20 21 +CONECT 5 6 22 23 +CONECT 6 7 24 25 +CONECT 7 8 26 27 +CONECT 8 9 28 29 +CONECT 9 10 11 12 +CONECT 10 30 31 32 +CONECT 11 33 34 35 +CONECT 12 36 37 38 +CONECT 13 39 40 41 +CONECT 14 42 43 44 +END diff --git a/structures_3d/PYIHTIJNCRKDBV-UHFFFAOYSA-L.sdf b/structures_3d/PYIHTIJNCRKDBV-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..128eac4fbf781757600544f93eb9988afd18a543 --- /dev/null +++ b/structures_3d/PYIHTIJNCRKDBV-UHFFFAOYSA-L.sdf @@ -0,0 +1,93 @@ + + RDKit 3D + + 44 43 0 0 0 0 0 0 0 0999 V2000 + -4.7554 0.6030 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1609 -0.1158 -0.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6427 -0.3293 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8402 0.9731 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3318 0.7590 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3689 0.0323 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8964 0.2266 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6104 -0.3613 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1443 -0.2380 0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5979 1.2180 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7364 -1.0112 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7159 -0.8430 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8255 -1.4978 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5101 0.6590 -1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3904 1.6327 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4504 0.0674 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8454 0.6011 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4925 -0.9295 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3272 -0.9213 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2051 1.5863 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9719 1.5627 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1758 0.2079 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1264 1.7468 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1370 -1.0385 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0256 0.4050 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1058 1.2983 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2678 -0.2457 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3821 -1.4292 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2910 0.1492 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3020 1.6318 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1265 1.7678 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6877 1.2465 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3583 -2.0368 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4424 -0.5205 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8267 -1.0007 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8067 -0.7630 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4103 -1.8922 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3146 -0.2818 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4221 -2.0131 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9061 -1.3596 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5950 -2.0533 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5984 0.6631 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0364 0.1597 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1468 1.6846 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 9 12 1 0 + 2 13 1 0 + 2 14 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 3 18 1 0 + 3 19 1 0 + 4 20 1 0 + 4 21 1 0 + 5 22 1 0 + 5 23 1 0 + 6 24 1 0 + 6 25 1 0 + 7 26 1 0 + 7 27 1 0 + 8 28 1 0 + 8 29 1 0 + 10 30 1 0 + 10 31 1 0 + 10 32 1 0 + 11 33 1 0 + 11 34 1 0 + 11 35 1 0 + 12 36 1 0 + 12 37 1 0 + 12 38 1 0 + 13 39 1 0 + 13 40 1 0 + 13 41 1 0 + 14 42 1 0 + 14 43 1 0 + 14 44 1 0 +M CHG 2 2 1 9 1 +M END diff --git a/structures_3d/PYIHTIJNCRKDBV-UHFFFAOYSA-L.xyz b/structures_3d/PYIHTIJNCRKDBV-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b22bd9e1245d2fa62544e935b8565dcb19496b12 --- /dev/null +++ b/structures_3d/PYIHTIJNCRKDBV-UHFFFAOYSA-L.xyz @@ -0,0 +1,46 @@ +44 + +C -4.755445 0.602988 0.881232 +N -4.160857 -0.115783 -0.328372 +C -2.642705 -0.329350 -0.183349 +C -1.840190 0.973144 -0.099726 +C -0.331809 0.758998 0.124824 +C 0.368850 0.032268 -1.028014 +C 1.896353 0.226614 -1.049343 +C 2.610378 -0.361307 0.172147 +N 4.144295 -0.238017 0.114446 +C 4.597948 1.217972 0.040174 +C 4.736366 -1.011230 -1.062373 +C 4.715948 -0.843002 1.406037 +C -4.825520 -1.497850 -0.423886 +C -4.510130 0.658970 -1.596827 +H -4.390391 1.632658 0.896949 +H -4.450438 0.067355 1.784625 +H -5.845424 0.601138 0.783578 +H -2.492495 -0.929499 0.721863 +H -2.327177 -0.921326 -1.049961 +H -2.205079 1.586287 0.730921 +H -1.971855 1.562729 -1.013463 +H -0.175850 0.207886 1.059694 +H 0.126379 1.746784 0.259391 +H 0.136962 -1.038502 -0.986627 +H -0.025642 0.405023 -1.981531 +H 2.105787 1.298323 -1.135572 +H 2.267836 -0.245696 -1.964760 +H 2.382117 -1.429155 0.270899 +H 2.291019 0.149186 1.087796 +H 4.302028 1.631815 -0.926948 +H 4.126544 1.767802 0.859678 +H 5.687732 1.246499 0.135392 +H 4.358343 -2.036816 -1.026007 +H 4.442439 -0.520530 -1.993261 +H 5.826749 -1.000653 -0.969941 +H 5.806743 -0.763037 1.376368 +H 4.410335 -1.892163 1.458080 +H 4.314630 -0.281827 2.255093 +H -4.422050 -2.013134 -1.300562 +H -5.906102 -1.359595 -0.525572 +H -4.595015 -2.053335 0.489985 +H -5.598396 0.663057 -1.711590 +H -4.036428 0.159663 -2.446780 +H -4.146782 1.684650 -1.496230 diff --git a/structures_3d/PYNUOAIJIQGACY-UHFFFAOYSA-N.pdb b/structures_3d/PYNUOAIJIQGACY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..558ab9e1734954aa0599b72190642e382f294354 --- /dev/null +++ b/structures_3d/PYNUOAIJIQGACY-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 0.460 1.931 1.379 1.00 0.00 C +HETATM 2 C2 UNL 1 0.245 1.024 0.184 1.00 0.00 C +HETATM 3 C3 UNL 1 0.552 -0.376 0.626 1.00 0.00 C +HETATM 4 N1 UNL 1 0.375 -1.318 -0.452 1.00 0.00 N +HETATM 5 CL1 UNL 1 -2.250 2.373 -0.871 1.00 0.00 CL +HETATM 6 H1 UNL 1 1.446 2.454 1.238 1.00 0.00 H +HETATM 7 H2 UNL 1 0.478 1.376 2.339 1.00 0.00 H +HETATM 8 H3 UNL 1 -0.313 2.700 1.466 1.00 0.00 H +HETATM 9 H4 UNL 1 -0.818 1.050 -0.162 1.00 0.00 H +HETATM 10 H5 UNL 1 0.852 1.313 -0.692 1.00 0.00 H +HETATM 11 H6 UNL 1 -0.147 -0.633 1.447 1.00 0.00 H +HETATM 12 H7 UNL 1 1.594 -0.414 0.995 1.00 0.00 H +HETATM 13 H8 UNL 1 0.510 -2.286 -0.129 1.00 0.00 H +HETATM 14 H9 UNL 1 -0.548 -1.184 -0.898 1.00 0.00 H +HETATM 15 H10 UNL 1 -1.199 3.010 -0.271 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 13 14 +CONECT 5 15 +END diff --git a/structures_3d/PYNUOAIJIQGACY-UHFFFAOYSA-N.sdf b/structures_3d/PYNUOAIJIQGACY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ae259bcd87a810bce962ff6232ed8862a76192c5 --- /dev/null +++ b/structures_3d/PYNUOAIJIQGACY-UHFFFAOYSA-N.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 15 13 0 0 0 0 0 0 0 0999 V2000 + 0.4600 1.9310 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2452 1.0238 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5524 -0.3764 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3751 -1.3180 -0.4517 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2505 2.3732 -0.8707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4459 2.4544 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4778 1.3759 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3126 2.6998 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8180 1.0504 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8521 1.3131 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1470 -0.6332 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5939 -0.4140 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 -2.2864 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5483 -1.1840 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1987 3.0102 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 +M END diff --git a/structures_3d/PYNUOAIJIQGACY-UHFFFAOYSA-N.xyz b/structures_3d/PYNUOAIJIQGACY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c90da918d1523ff9ecff9ccb2add6c5dba3f3e88 --- /dev/null +++ b/structures_3d/PYNUOAIJIQGACY-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +C 0.459994 1.930976 1.378562 +C 0.245211 1.023773 0.183840 +C 0.552433 -0.376413 0.626093 +N 0.375069 -1.317952 -0.451729 +Cl -2.250478 2.373158 -0.870673 +H 1.445919 2.454437 1.237873 +H 0.477764 1.375948 2.339128 +H -0.312619 2.699778 1.465756 +H -0.817981 1.050443 -0.162370 +H 0.852092 1.313098 -0.692222 +H -0.147012 -0.633206 1.447011 +H 1.593857 -0.414046 0.994689 +H 0.510366 -2.286427 -0.129008 +H -0.548312 -1.183955 -0.897515 +H -1.198686 3.010175 -0.271387 diff --git a/structures_3d/PYOHODCEOHCZBM-RYUDHWBXSA-N.pdb b/structures_3d/PYOHODCEOHCZBM-RYUDHWBXSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1a878f8aa71cfae262ebb285b7b2eb5db15d36fb --- /dev/null +++ b/structures_3d/PYOHODCEOHCZBM-RYUDHWBXSA-N.pdb @@ -0,0 +1,59 @@ +HETATM 1 C1 UNL 1 5.849 0.549 2.137 1.00 0.00 C +HETATM 2 S1 UNL 1 5.181 -1.110 2.418 1.00 0.00 S +HETATM 3 C2 UNL 1 4.310 -1.365 0.835 1.00 0.00 C +HETATM 4 C3 UNL 1 3.021 -0.547 0.760 1.00 0.00 C +HETATM 5 C4 UNL 1 2.203 -0.875 -0.492 1.00 0.00 C +HETATM 6 C5 UNL 1 2.871 -0.301 -1.743 1.00 0.00 C +HETATM 7 O1 UNL 1 2.677 0.812 -2.211 1.00 0.00 O +HETATM 8 O2 UNL 1 3.768 -1.136 -2.300 1.00 0.00 O +HETATM 9 N1 UNL 1 0.877 -0.254 -0.398 1.00 0.00 N +HETATM 10 C6 UNL 1 -0.186 -0.789 -1.102 1.00 0.00 C +HETATM 11 O3 UNL 1 -0.131 -1.887 -1.649 1.00 0.00 O +HETATM 12 C7 UNL 1 -1.468 0.069 -1.098 1.00 0.00 C +HETATM 13 C8 UNL 1 -2.236 -0.205 0.207 1.00 0.00 C +HETATM 14 C9 UNL 1 -3.699 0.164 0.130 1.00 0.00 C +HETATM 15 C10 UNL 1 -4.127 1.462 0.437 1.00 0.00 C +HETATM 16 C11 UNL 1 -5.480 1.799 0.356 1.00 0.00 C +HETATM 17 C12 UNL 1 -6.415 0.843 -0.035 1.00 0.00 C +HETATM 18 C13 UNL 1 -5.999 -0.449 -0.349 1.00 0.00 C +HETATM 19 C14 UNL 1 -4.648 -0.787 -0.269 1.00 0.00 C +HETATM 20 N2 UNL 1 -1.138 1.503 -1.272 1.00 0.00 N +HETATM 21 H1 UNL 1 5.045 1.286 2.080 1.00 0.00 H +HETATM 22 H2 UNL 1 6.440 0.574 1.218 1.00 0.00 H +HETATM 23 H3 UNL 1 6.499 0.817 2.974 1.00 0.00 H +HETATM 24 H4 UNL 1 4.077 -2.432 0.764 1.00 0.00 H +HETATM 25 H5 UNL 1 4.995 -1.123 0.018 1.00 0.00 H +HETATM 26 H6 UNL 1 2.406 -0.755 1.645 1.00 0.00 H +HETATM 27 H7 UNL 1 3.249 0.526 0.778 1.00 0.00 H +HETATM 28 H8 UNL 1 2.075 -1.956 -0.614 1.00 0.00 H +HETATM 29 H9 UNL 1 4.075 -0.670 -3.107 1.00 0.00 H +HETATM 30 H10 UNL 1 0.871 0.756 -0.326 1.00 0.00 H +HETATM 31 H11 UNL 1 -2.058 -0.241 -1.970 1.00 0.00 H +HETATM 32 H12 UNL 1 -2.161 -1.270 0.470 1.00 0.00 H +HETATM 33 H13 UNL 1 -1.770 0.321 1.051 1.00 0.00 H +HETATM 34 H14 UNL 1 -3.409 2.222 0.733 1.00 0.00 H +HETATM 35 H15 UNL 1 -5.802 2.809 0.594 1.00 0.00 H +HETATM 36 H16 UNL 1 -7.467 1.107 -0.100 1.00 0.00 H +HETATM 37 H17 UNL 1 -6.727 -1.194 -0.659 1.00 0.00 H +HETATM 38 H18 UNL 1 -4.339 -1.800 -0.523 1.00 0.00 H +HETATM 39 H19 UNL 1 -0.763 1.909 -0.421 1.00 0.00 H +HETATM 40 H20 UNL 1 -0.465 1.619 -2.030 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 +CONECT 3 4 24 25 +CONECT 4 5 26 27 +CONECT 5 6 9 28 +CONECT 6 7 7 8 +CONECT 8 29 +CONECT 9 10 30 +CONECT 10 11 11 12 +CONECT 12 13 20 31 +CONECT 13 14 32 33 +CONECT 14 15 15 19 +CONECT 15 16 34 +CONECT 16 17 17 35 +CONECT 17 18 36 +CONECT 18 19 19 37 +CONECT 19 38 +CONECT 20 39 40 +END diff --git a/structures_3d/PYOHODCEOHCZBM-RYUDHWBXSA-N.sdf b/structures_3d/PYOHODCEOHCZBM-RYUDHWBXSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..eac3b4e7ca47cb072357b33db46fc12911edc287 --- /dev/null +++ b/structures_3d/PYOHODCEOHCZBM-RYUDHWBXSA-N.sdf @@ -0,0 +1,85 @@ + + RDKit 3D + + 40 40 0 0 0 0 0 0 0 0999 V2000 + 5.8487 0.5492 2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1810 -1.1098 2.4181 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3101 -1.3647 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0213 -0.5471 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2028 -0.8752 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8710 -0.3012 -1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6766 0.8117 -2.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7681 -1.1360 -2.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8771 -0.2536 -0.3981 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1862 -0.7886 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1313 -1.8865 -1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4684 0.0686 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2361 -0.2052 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6988 0.1643 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1274 1.4620 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4797 1.7986 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4153 0.8430 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9994 -0.4492 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6475 -0.7875 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1379 1.5035 -1.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0446 1.2864 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4403 0.5737 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4994 0.8171 2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0771 -2.4324 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9951 -1.1228 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4056 -0.7554 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2488 0.5260 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0755 -1.9565 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0750 -0.6701 -3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8711 0.7559 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0575 -0.2413 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1610 -1.2695 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7695 0.3214 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4085 2.2222 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8019 2.8089 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4675 1.1065 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7274 -1.1941 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3392 -1.7996 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7634 1.9087 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4654 1.6186 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 12 20 1 0 + 19 14 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 3 24 1 0 + 3 25 1 0 + 4 26 1 0 + 4 27 1 0 + 5 28 1 0 + 8 29 1 0 + 9 30 1 0 + 12 31 1 0 + 13 32 1 0 + 13 33 1 0 + 15 34 1 0 + 16 35 1 0 + 17 36 1 0 + 18 37 1 0 + 19 38 1 0 + 20 39 1 0 + 20 40 1 0 +M END diff --git a/structures_3d/PYOHODCEOHCZBM-RYUDHWBXSA-N.xyz b/structures_3d/PYOHODCEOHCZBM-RYUDHWBXSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3b084f719da78967738a4e8f60e1be1b579e0687 --- /dev/null +++ b/structures_3d/PYOHODCEOHCZBM-RYUDHWBXSA-N.xyz @@ -0,0 +1,42 @@ +40 + +C 5.848707 0.549151 2.137082 +S 5.180953 -1.109769 2.418080 +C 4.310090 -1.364725 0.835353 +C 3.021308 -0.547129 0.760062 +C 2.202850 -0.875194 -0.492218 +C 2.871037 -0.301182 -1.742601 +O 2.676618 0.811701 -2.211486 +O 3.768121 -1.135992 -2.300257 +N 0.877116 -0.253550 -0.398133 +C -0.186183 -0.788556 -1.101899 +O -0.131252 -1.886514 -1.649081 +C -1.468395 0.068604 -1.098476 +C -2.236106 -0.205215 0.206514 +C -3.698845 0.164259 0.130260 +C -4.127399 1.462046 0.437290 +C -5.479691 1.798626 0.356381 +C -6.415325 0.842979 -0.034969 +C -5.999367 -0.449244 -0.349109 +C -4.647514 -0.787476 -0.269456 +N -1.137920 1.503454 -1.271995 +H 5.044626 1.286410 2.080311 +H 6.440258 0.573744 1.218303 +H 6.499436 0.817103 2.973894 +H 4.077112 -2.432430 0.764262 +H 4.995125 -1.122782 0.017796 +H 2.405626 -0.755404 1.645430 +H 3.248773 0.526011 0.778343 +H 2.075473 -1.956480 -0.614326 +H 4.075038 -0.670064 -3.106989 +H 0.871094 0.755884 -0.326087 +H -2.057543 -0.241310 -1.970035 +H -2.161049 -1.269514 0.469643 +H -1.769506 0.321355 1.050509 +H -3.408508 2.222188 0.732835 +H -5.801875 2.808859 0.593991 +H -7.467460 1.106543 -0.099729 +H -6.727432 -1.194111 -0.659154 +H -4.339178 -1.799623 -0.522556 +H -0.763364 1.908722 -0.420902 +H -0.465447 1.618626 -2.030175 diff --git a/structures_3d/PYWVYCXTNDRMGF-UHFFFAOYSA-N.pdb b/structures_3d/PYWVYCXTNDRMGF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..17e99163df4612aa2347516a0e40cfd208ad5459 --- /dev/null +++ b/structures_3d/PYWVYCXTNDRMGF-UHFFFAOYSA-N.pdb @@ -0,0 +1,97 @@ +HETATM 1 C1 UNL 1 4.970 -2.540 2.317 1.00 0.00 C +HETATM 2 C2 UNL 1 5.236 -2.156 0.868 1.00 0.00 C +HETATM 3 N1 UNL 1 4.984 -0.725 0.649 1.00 0.00 N +HETATM 4 C3 UNL 1 6.155 0.153 0.799 1.00 0.00 C +HETATM 5 C4 UNL 1 6.868 0.347 -0.531 1.00 0.00 C +HETATM 6 C5 UNL 1 3.731 -0.236 0.297 1.00 0.00 C +HETATM 7 C6 UNL 1 2.588 -1.050 0.263 1.00 0.00 C +HETATM 8 C7 UNL 1 1.323 -0.555 -0.090 1.00 0.00 C +HETATM 9 C8 UNL 1 1.135 0.777 -0.435 1.00 0.00 C +HETATM 10 C9 UNL 1 2.254 1.610 -0.406 1.00 0.00 C +HETATM 11 C10 UNL 1 3.517 1.109 -0.046 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.214 1.256 -0.827 1.00 0.00 C +HETATM 13 C12 UNL 1 -1.236 0.361 -0.765 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.602 0.702 -1.164 1.00 0.00 C +HETATM 15 C14 UNL 1 -3.639 -0.111 -0.920 1.00 0.00 C +HETATM 16 C15 UNL 1 -3.448 -1.429 -0.228 1.00 0.00 C +HETATM 17 N2 UNL 1 -4.452 -2.158 0.182 1.00 0.00 N1+ +HETATM 18 C16 UNL 1 -5.893 -1.708 0.095 1.00 0.00 C +HETATM 19 C17 UNL 1 -6.487 -2.137 -1.234 1.00 0.00 C +HETATM 20 C18 UNL 1 -4.287 -3.519 0.822 1.00 0.00 C +HETATM 21 C19 UNL 1 -4.035 -3.364 2.311 1.00 0.00 C +HETATM 22 C20 UNL 1 -2.019 -1.846 -0.050 1.00 0.00 C +HETATM 23 C21 UNL 1 -1.002 -1.006 -0.294 1.00 0.00 C +HETATM 24 O1 UNL 1 0.290 -1.457 -0.068 1.00 0.00 O +HETATM 25 C22 UNL 1 -0.461 2.659 -1.259 1.00 0.00 C +HETATM 26 C23 UNL 1 -0.239 2.978 -2.610 1.00 0.00 C +HETATM 27 C24 UNL 1 -0.404 4.286 -3.069 1.00 0.00 C +HETATM 28 C25 UNL 1 -0.787 5.293 -2.186 1.00 0.00 C +HETATM 29 C26 UNL 1 -1.008 4.994 -0.841 1.00 0.00 C +HETATM 30 C27 UNL 1 -0.848 3.681 -0.370 1.00 0.00 C +HETATM 31 C28 UNL 1 -1.121 3.402 1.060 1.00 0.00 C +HETATM 32 O2 UNL 1 -1.715 2.445 1.520 1.00 0.00 O +HETATM 33 O3 UNL 1 -0.617 4.372 1.843 1.00 0.00 O +HETATM 34 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 35 H1 UNL 1 5.182 -3.603 2.470 1.00 0.00 H +HETATM 36 H2 UNL 1 5.607 -1.966 2.998 1.00 0.00 H +HETATM 37 H3 UNL 1 3.930 -2.357 2.601 1.00 0.00 H +HETATM 38 H4 UNL 1 4.654 -2.783 0.183 1.00 0.00 H +HETATM 39 H5 UNL 1 6.283 -2.388 0.635 1.00 0.00 H +HETATM 40 H6 UNL 1 5.886 1.117 1.245 1.00 0.00 H +HETATM 41 H7 UNL 1 6.862 -0.295 1.509 1.00 0.00 H +HETATM 42 H8 UNL 1 7.747 0.986 -0.399 1.00 0.00 H +HETATM 43 H9 UNL 1 7.204 -0.611 -0.941 1.00 0.00 H +HETATM 44 H10 UNL 1 6.217 0.816 -1.276 1.00 0.00 H +HETATM 45 H11 UNL 1 2.647 -2.101 0.527 1.00 0.00 H +HETATM 46 H12 UNL 1 2.183 2.664 -0.664 1.00 0.00 H +HETATM 47 H13 UNL 1 4.338 1.820 -0.058 1.00 0.00 H +HETATM 48 H14 UNL 1 -2.791 1.646 -1.667 1.00 0.00 H +HETATM 49 H15 UNL 1 -4.622 0.212 -1.240 1.00 0.00 H +HETATM 50 H16 UNL 1 -6.440 -2.164 0.927 1.00 0.00 H +HETATM 51 H17 UNL 1 -5.944 -0.626 0.244 1.00 0.00 H +HETATM 52 H18 UNL 1 -5.949 -1.701 -2.082 1.00 0.00 H +HETATM 53 H19 UNL 1 -6.463 -3.226 -1.351 1.00 0.00 H +HETATM 54 H20 UNL 1 -7.532 -1.817 -1.298 1.00 0.00 H +HETATM 55 H21 UNL 1 -5.206 -4.089 0.646 1.00 0.00 H +HETATM 56 H22 UNL 1 -3.484 -4.060 0.314 1.00 0.00 H +HETATM 57 H23 UNL 1 -3.923 -4.349 2.775 1.00 0.00 H +HETATM 58 H24 UNL 1 -4.867 -2.852 2.806 1.00 0.00 H +HETATM 59 H25 UNL 1 -3.125 -2.791 2.516 1.00 0.00 H +HETATM 60 H26 UNL 1 -1.772 -2.833 0.319 1.00 0.00 H +HETATM 61 H27 UNL 1 0.081 2.209 -3.312 1.00 0.00 H +HETATM 62 H28 UNL 1 -0.222 4.522 -4.116 1.00 0.00 H +HETATM 63 H29 UNL 1 -0.907 6.313 -2.544 1.00 0.00 H +HETATM 64 H30 UNL 1 -1.304 5.791 -0.162 1.00 0.00 H +HETATM 65 H31 UNL 1 -0.811 4.089 2.761 1.00 0.00 H +CONECT 1 2 35 36 37 +CONECT 2 3 38 39 +CONECT 3 4 6 +CONECT 4 5 40 41 +CONECT 5 42 43 44 +CONECT 6 7 7 11 +CONECT 7 8 45 +CONECT 8 9 9 24 +CONECT 9 10 12 +CONECT 10 11 11 46 +CONECT 11 47 +CONECT 12 13 13 25 +CONECT 13 14 23 +CONECT 14 15 15 48 +CONECT 15 16 49 +CONECT 16 17 17 22 +CONECT 17 18 20 +CONECT 18 19 50 51 +CONECT 19 52 53 54 +CONECT 20 21 55 56 +CONECT 21 57 58 59 +CONECT 22 23 23 60 +CONECT 23 24 +CONECT 25 26 26 30 +CONECT 26 27 61 +CONECT 27 28 28 62 +CONECT 28 29 63 +CONECT 29 30 30 64 +CONECT 30 31 +CONECT 31 32 32 33 +CONECT 33 65 +END diff --git a/structures_3d/PYWVYCXTNDRMGF-UHFFFAOYSA-N.sdf b/structures_3d/PYWVYCXTNDRMGF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f09fffcaaf05be7a697fec0a5dd50175bf3f2656 --- /dev/null +++ b/structures_3d/PYWVYCXTNDRMGF-UHFFFAOYSA-N.sdf @@ -0,0 +1,138 @@ + + RDKit 3D + + 65 67 0 0 0 0 0 0 0 0999 V2000 + 4.9705 -2.5405 2.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2362 -2.1564 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9841 -0.7250 0.6488 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1548 0.1530 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8679 0.3470 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7314 -0.2363 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5881 -1.0499 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3225 -0.5549 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1346 0.7769 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2541 1.6097 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5171 1.1086 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2141 1.2557 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2359 0.3609 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6017 0.7020 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6385 -0.1109 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4480 -1.4287 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4518 -2.1581 0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8930 -1.7080 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4869 -2.1370 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2866 -3.5185 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0349 -3.3639 2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0189 -1.8457 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0023 -1.0056 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2897 -1.4565 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4609 2.6586 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2387 2.9779 -2.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4040 4.2858 -3.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7867 5.2926 -2.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0078 4.9941 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8484 3.6809 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1214 3.4017 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7150 2.4452 1.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6171 4.3715 1.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1819 -3.6033 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6067 -1.9663 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9299 -2.3571 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6538 -2.7826 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2835 -2.3876 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8862 1.1173 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8623 -0.2950 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7469 0.9856 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2036 -0.6115 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2175 0.8157 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6466 -2.1006 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1834 2.6639 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3384 1.8200 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7911 1.6465 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6222 0.2117 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4402 -2.1643 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9436 -0.6256 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9492 -1.7011 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4627 -3.2257 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5318 -1.8169 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2056 -4.0887 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4836 -4.0598 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9232 -4.3489 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8672 -2.8522 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1249 -2.7909 2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7717 -2.8331 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0810 2.2091 -3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2215 4.5221 -4.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9066 6.3133 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3041 5.7911 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8109 4.0886 2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 3 + 17 18 1 0 + 18 19 1 0 + 17 20 1 0 + 20 21 1 0 + 16 22 1 0 + 22 23 2 0 + 23 24 1 0 + 12 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 31 33 1 0 + 11 6 1 0 + 24 8 1 0 + 23 13 1 0 + 30 25 1 0 + 1 35 1 0 + 1 36 1 0 + 1 37 1 0 + 2 38 1 0 + 2 39 1 0 + 4 40 1 0 + 4 41 1 0 + 5 42 1 0 + 5 43 1 0 + 5 44 1 0 + 7 45 1 0 + 10 46 1 0 + 11 47 1 0 + 14 48 1 0 + 15 49 1 0 + 18 50 1 0 + 18 51 1 0 + 19 52 1 0 + 19 53 1 0 + 19 54 1 0 + 20 55 1 0 + 20 56 1 0 + 21 57 1 0 + 21 58 1 0 + 21 59 1 0 + 22 60 1 0 + 26 61 1 0 + 27 62 1 0 + 28 63 1 0 + 29 64 1 0 + 33 65 1 0 +M CHG 2 17 1 34 -1 +M END diff --git a/structures_3d/PYWVYCXTNDRMGF-UHFFFAOYSA-N.xyz b/structures_3d/PYWVYCXTNDRMGF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2c2ad597e6be0298a740ae056d741f73b47faedc --- /dev/null +++ b/structures_3d/PYWVYCXTNDRMGF-UHFFFAOYSA-N.xyz @@ -0,0 +1,67 @@ +65 + +C 4.970490 -2.540494 2.316571 +C 5.236184 -2.156370 0.868060 +N 4.984056 -0.725017 0.648752 +C 6.154756 0.152985 0.799319 +C 6.867859 0.346987 -0.531467 +C 3.731426 -0.236275 0.297387 +C 2.588142 -1.049941 0.262969 +C 1.322531 -0.554913 -0.090434 +C 1.134644 0.776883 -0.434610 +C 2.254091 1.609652 -0.405971 +C 3.517124 1.108606 -0.046095 +C -0.214131 1.255711 -0.827205 +C -1.235938 0.360948 -0.764968 +C -2.601679 0.701973 -1.163512 +C -3.638536 -0.110907 -0.919840 +C -3.447973 -1.428720 -0.227698 +N -4.451803 -2.158091 0.182468 +C -5.892993 -1.707951 0.094881 +C -6.486865 -2.136961 -1.234111 +C -4.286551 -3.518502 0.822225 +C -4.034865 -3.363926 2.310718 +C -2.018930 -1.845662 -0.050439 +C -1.002335 -1.005612 -0.294067 +O 0.289668 -1.456508 -0.067651 +C -0.460915 2.658629 -1.258692 +C -0.238662 2.977904 -2.610163 +C -0.403987 4.285771 -3.069165 +C -0.786683 5.292585 -2.186199 +C -1.007829 4.994052 -0.841278 +C -0.848396 3.680886 -0.370483 +C -1.121382 3.401703 1.059659 +O -1.714992 2.445249 1.519926 +O -0.617074 4.371543 1.842851 +Cl 0.000000 0.000000 0.000000 +H 5.181914 -3.603325 2.469846 +H 5.606732 -1.966282 2.998383 +H 3.929930 -2.357130 2.601384 +H 4.653844 -2.782587 0.183029 +H 6.283499 -2.387566 0.635222 +H 5.886172 1.117267 1.245056 +H 6.862322 -0.294956 1.509096 +H 7.746906 0.985615 -0.398940 +H 7.203609 -0.611456 -0.941360 +H 6.217465 0.815731 -1.275967 +H 2.646594 -2.100632 0.526980 +H 2.183389 2.663885 -0.663679 +H 4.338355 1.820014 -0.058374 +H -2.791056 1.646492 -1.667071 +H -4.622157 0.211667 -1.240079 +H -6.440216 -2.164256 0.927350 +H -5.943594 -0.625575 0.243962 +H -5.949174 -1.701061 -2.082211 +H -6.462679 -3.225716 -1.350962 +H -7.531773 -1.816877 -1.298227 +H -5.205575 -4.088736 0.646274 +H -3.483642 -4.059798 0.314355 +H -3.923212 -4.348853 2.775450 +H -4.867243 -2.852198 2.806144 +H -3.124941 -2.790937 2.516207 +H -1.771684 -2.833070 0.318998 +H 0.080981 2.209054 -3.312073 +H -0.221510 4.522100 -4.115717 +H -0.906611 6.313297 -2.543642 +H -1.304145 5.791056 -0.161772 +H -0.810949 4.088618 2.760599 diff --git a/structures_3d/QAHOQNJVHDHYRN-SLHNCBLASA-N.pdb b/structures_3d/QAHOQNJVHDHYRN-SLHNCBLASA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1ac1e17d14a9fde0c232b7fddc62cd11bcec30f2 --- /dev/null +++ b/structures_3d/QAHOQNJVHDHYRN-SLHNCBLASA-N.pdb @@ -0,0 +1,72 @@ +HETATM 1 C1 UNL 1 5.476 0.901 -1.594 1.00 0.00 C +HETATM 2 C2 UNL 1 4.028 0.531 -1.481 1.00 0.00 C +HETATM 3 O1 UNL 1 3.179 0.812 -2.313 1.00 0.00 O +HETATM 4 O2 UNL 1 3.817 -0.151 -0.323 1.00 0.00 O +HETATM 5 C3 UNL 1 2.471 -0.560 -0.061 1.00 0.00 C +HETATM 6 C4 UNL 1 2.493 -1.882 0.697 1.00 0.00 C +HETATM 7 C5 UNL 1 1.081 -1.983 1.246 1.00 0.00 C +HETATM 8 C6 UNL 1 0.668 -0.538 1.604 1.00 0.00 C +HETATM 9 C7 UNL 1 1.713 0.391 0.905 1.00 0.00 C +HETATM 10 C8 UNL 1 1.046 1.572 0.174 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.101 1.187 -0.766 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.969 0.008 -0.274 1.00 0.00 C +HETATM 13 C11 UNL 1 -0.795 -0.181 1.249 1.00 0.00 C +HETATM 14 C12 UNL 1 -1.806 -1.195 1.792 1.00 0.00 C +HETATM 15 C13 UNL 1 -3.224 -0.672 1.584 1.00 0.00 C +HETATM 16 C14 UNL 1 -3.481 -0.238 0.162 1.00 0.00 C +HETATM 17 C15 UNL 1 -2.427 0.109 -0.710 1.00 0.00 C +HETATM 18 C16 UNL 1 -2.741 0.479 -2.031 1.00 0.00 C +HETATM 19 C17 UNL 1 -4.065 0.556 -2.462 1.00 0.00 C +HETATM 20 C18 UNL 1 -5.091 0.252 -1.582 1.00 0.00 C +HETATM 21 C19 UNL 1 -4.812 -0.142 -0.278 1.00 0.00 C +HETATM 22 O3 UNL 1 -6.372 0.346 -2.040 1.00 0.00 O +HETATM 23 C20 UNL 1 2.667 0.986 1.968 1.00 0.00 C +HETATM 24 H1 UNL 1 6.089 -0.004 -1.609 1.00 0.00 H +HETATM 25 H2 UNL 1 5.638 1.447 -2.528 1.00 0.00 H +HETATM 26 H3 UNL 1 5.760 1.546 -0.759 1.00 0.00 H +HETATM 27 H4 UNL 1 1.916 -0.717 -0.994 1.00 0.00 H +HETATM 28 H5 UNL 1 3.236 -1.873 1.503 1.00 0.00 H +HETATM 29 H6 UNL 1 2.745 -2.722 0.043 1.00 0.00 H +HETATM 30 H7 UNL 1 0.432 -2.417 0.479 1.00 0.00 H +HETATM 31 H8 UNL 1 1.038 -2.642 2.119 1.00 0.00 H +HETATM 32 H9 UNL 1 0.762 -0.437 2.695 1.00 0.00 H +HETATM 33 H10 UNL 1 1.789 2.152 -0.385 1.00 0.00 H +HETATM 34 H11 UNL 1 0.640 2.267 0.922 1.00 0.00 H +HETATM 35 H12 UNL 1 0.309 0.936 -1.753 1.00 0.00 H +HETATM 36 H13 UNL 1 -0.712 2.086 -0.919 1.00 0.00 H +HETATM 37 H14 UNL 1 -0.598 -0.899 -0.772 1.00 0.00 H +HETATM 38 H15 UNL 1 -1.020 0.778 1.740 1.00 0.00 H +HETATM 39 H16 UNL 1 -1.638 -1.370 2.861 1.00 0.00 H +HETATM 40 H17 UNL 1 -1.699 -2.162 1.285 1.00 0.00 H +HETATM 41 H18 UNL 1 -3.403 0.186 2.244 1.00 0.00 H +HETATM 42 H19 UNL 1 -3.931 -1.460 1.867 1.00 0.00 H +HETATM 43 H20 UNL 1 -1.951 0.710 -2.743 1.00 0.00 H +HETATM 44 H21 UNL 1 -4.291 0.852 -3.483 1.00 0.00 H +HETATM 45 H22 UNL 1 -5.620 -0.386 0.406 1.00 0.00 H +HETATM 46 H23 UNL 1 -6.975 0.109 -1.317 1.00 0.00 H +HETATM 47 H24 UNL 1 3.415 1.644 1.510 1.00 0.00 H +HETATM 48 H25 UNL 1 3.201 0.207 2.522 1.00 0.00 H +HETATM 49 H26 UNL 1 2.111 1.583 2.700 1.00 0.00 H +CONECT 1 2 24 25 26 +CONECT 2 3 3 4 +CONECT 4 5 +CONECT 5 6 9 27 +CONECT 6 7 28 29 +CONECT 7 8 30 31 +CONECT 8 9 13 32 +CONECT 9 10 23 +CONECT 10 11 33 34 +CONECT 11 12 35 36 +CONECT 12 13 17 37 +CONECT 13 14 38 +CONECT 14 15 39 40 +CONECT 15 16 41 42 +CONECT 16 17 17 21 +CONECT 17 18 +CONECT 18 19 19 43 +CONECT 19 20 44 +CONECT 20 21 21 22 +CONECT 21 45 +CONECT 22 46 +CONECT 23 47 48 49 +END diff --git a/structures_3d/QAHOQNJVHDHYRN-SLHNCBLASA-N.sdf b/structures_3d/QAHOQNJVHDHYRN-SLHNCBLASA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c1bb62ed1120455414f496a683d2e61dbc715105 --- /dev/null +++ b/structures_3d/QAHOQNJVHDHYRN-SLHNCBLASA-N.sdf @@ -0,0 +1,106 @@ + + RDKit 3D + + 49 52 0 0 0 0 0 0 0 0999 V2000 + 5.4757 0.9005 -1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0283 0.5312 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1788 0.8116 -2.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8170 -0.1508 -0.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4708 -0.5597 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4929 -1.8817 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0815 -1.9827 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6678 -0.5382 1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7133 0.3910 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0456 1.5715 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1008 1.1869 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9695 0.0077 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7947 -0.1813 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8057 -1.1952 1.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2235 -0.6716 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4806 -0.2375 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4274 0.1085 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7407 0.4787 -2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0650 0.5564 -2.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0907 0.2522 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8125 -0.1424 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3717 0.3463 -2.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6674 0.9860 1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0891 -0.0038 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6381 1.4468 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7598 1.5458 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9155 -0.7171 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2363 -1.8734 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7453 -2.7225 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4322 -2.4174 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0379 -2.6421 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7624 -0.4375 2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7891 2.1522 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6396 2.2670 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3085 0.9363 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7121 2.0861 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5981 -0.8990 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0197 0.7780 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6378 -1.3700 2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6986 -2.1618 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4027 0.1863 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9309 -1.4602 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9511 0.7103 -2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2914 0.8523 -3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6202 -0.3864 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9745 0.1086 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4148 1.6439 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2009 0.2071 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1115 1.5832 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 9 23 1 0 + 9 5 1 0 + 13 8 1 0 + 17 12 1 0 + 21 16 1 0 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 5 27 1 0 + 6 28 1 0 + 6 29 1 0 + 7 30 1 0 + 7 31 1 0 + 8 32 1 0 + 10 33 1 0 + 10 34 1 0 + 11 35 1 0 + 11 36 1 0 + 12 37 1 0 + 13 38 1 0 + 14 39 1 0 + 14 40 1 0 + 15 41 1 0 + 15 42 1 0 + 18 43 1 0 + 19 44 1 0 + 21 45 1 0 + 22 46 1 0 + 23 47 1 0 + 23 48 1 0 + 23 49 1 0 +M END diff --git a/structures_3d/QAHOQNJVHDHYRN-SLHNCBLASA-N.xyz b/structures_3d/QAHOQNJVHDHYRN-SLHNCBLASA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1fd94e3eb684d63a681f6fa9c19a06a39fbfa0e7 --- /dev/null +++ b/structures_3d/QAHOQNJVHDHYRN-SLHNCBLASA-N.xyz @@ -0,0 +1,51 @@ +49 + +C 5.475657 0.900505 -1.594377 +C 4.028308 0.531230 -1.480551 +O 3.178827 0.811603 -2.313460 +O 3.816958 -0.150756 -0.322902 +C 2.470804 -0.559703 -0.060698 +C 2.492944 -1.881727 0.697447 +C 1.081499 -1.982683 1.246018 +C 0.667791 -0.538241 1.604422 +C 1.713265 0.390984 0.905046 +C 1.045616 1.571530 0.173664 +C -0.100809 1.186916 -0.766455 +C -0.969472 0.007682 -0.274359 +C -0.794670 -0.181273 1.248875 +C -1.805712 -1.195191 1.792120 +C -3.223540 -0.671570 1.583638 +C -3.480597 -0.237511 0.162171 +C -2.427436 0.108521 -0.709611 +C -2.740664 0.478707 -2.030823 +C -4.064972 0.556424 -2.462474 +C -5.090728 0.252233 -1.582360 +C -4.812469 -0.142360 -0.278422 +O -6.371734 0.346291 -2.039724 +C 2.667435 0.985954 1.967606 +H 6.089088 -0.003841 -1.608913 +H 5.638119 1.446782 -2.527923 +H 5.759813 1.545753 -0.759294 +H 1.915525 -0.717119 -0.993936 +H 3.236250 -1.873438 1.502951 +H 2.745312 -2.722459 0.043085 +H 0.432214 -2.417429 0.479297 +H 1.037851 -2.642058 2.119100 +H 0.762385 -0.437475 2.694852 +H 1.789073 2.152169 -0.385356 +H 0.639552 2.266998 0.921766 +H 0.308550 0.936268 -1.753474 +H -0.712085 2.086109 -0.919118 +H -0.598130 -0.899028 -0.771653 +H -1.019746 0.778026 1.740130 +H -1.637795 -1.370026 2.861240 +H -1.698553 -2.161824 1.285323 +H -3.402687 0.186266 2.243662 +H -3.930940 -1.460210 1.867235 +H -1.951130 0.710268 -2.742571 +H -4.291438 0.852312 -3.482512 +H -5.620154 -0.386372 0.405565 +H -6.974516 0.108568 -1.316853 +H 3.414788 1.643863 1.510414 +H 3.200857 0.207125 2.522054 +H 2.111497 1.583209 2.699812 diff --git a/structures_3d/QCDYQQDYXPDABM-UHFFFAOYSA-N.pdb b/structures_3d/QCDYQQDYXPDABM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3422792fe1be2f0c022ab42a60a053f068e303d3 --- /dev/null +++ b/structures_3d/QCDYQQDYXPDABM-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 C1 UNL 1 -0.316 -1.309 -0.392 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.389 -0.520 0.009 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.192 0.795 0.418 1.00 0.00 C +HETATM 4 C4 UNL 1 0.096 1.321 0.424 1.00 0.00 C +HETATM 5 C5 UNL 1 1.187 0.550 0.027 1.00 0.00 C +HETATM 6 C6 UNL 1 0.966 -0.765 -0.379 1.00 0.00 C +HETATM 7 O1 UNL 1 1.995 -1.568 -0.778 1.00 0.00 O +HETATM 8 O2 UNL 1 0.250 2.614 0.831 1.00 0.00 O +HETATM 9 O3 UNL 1 -2.664 -1.006 0.015 1.00 0.00 O +HETATM 10 H1 UNL 1 -0.455 -2.336 -0.713 1.00 0.00 H +HETATM 11 H2 UNL 1 -2.036 1.404 0.729 1.00 0.00 H +HETATM 12 H3 UNL 1 2.187 0.966 0.034 1.00 0.00 H +HETATM 13 H4 UNL 1 2.826 -1.069 -0.721 1.00 0.00 H +HETATM 14 H5 UNL 1 1.190 2.851 0.787 1.00 0.00 H +HETATM 15 H6 UNL 1 -2.644 -1.927 -0.293 1.00 0.00 H +CONECT 1 2 2 6 10 +CONECT 2 3 9 +CONECT 3 4 4 11 +CONECT 4 5 8 +CONECT 5 6 6 12 +CONECT 6 7 +CONECT 7 13 +CONECT 8 14 +CONECT 9 15 +END diff --git a/structures_3d/QCDYQQDYXPDABM-UHFFFAOYSA-N.sdf b/structures_3d/QCDYQQDYXPDABM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5aed8f85ebdf141f1576beaadeff926455c33321 --- /dev/null +++ b/structures_3d/QCDYQQDYXPDABM-UHFFFAOYSA-N.sdf @@ -0,0 +1,35 @@ + + RDKit 3D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + -0.3157 -1.3093 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3891 -0.5196 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1925 0.7948 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0957 1.3206 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1867 0.5500 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9656 -0.7648 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9945 -1.5681 -0.7781 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2501 2.6140 0.8313 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6637 -1.0060 0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4551 -2.3359 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0357 1.4038 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1873 0.9656 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8257 -1.0688 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1901 2.8513 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6440 -1.9274 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 4 8 1 0 + 2 9 1 0 + 6 1 1 0 + 1 10 1 0 + 3 11 1 0 + 5 12 1 0 + 7 13 1 0 + 8 14 1 0 + 9 15 1 0 +M END diff --git a/structures_3d/QCDYQQDYXPDABM-UHFFFAOYSA-N.xyz b/structures_3d/QCDYQQDYXPDABM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ad94a4f16a09c1f7b5aad10eaf443a643937cbb5 --- /dev/null +++ b/structures_3d/QCDYQQDYXPDABM-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +C -0.315701 -1.309283 -0.391571 +C -1.389061 -0.519643 0.009227 +C -1.192499 0.794821 0.418029 +C 0.095655 1.320565 0.423963 +C 1.186746 0.550009 0.027164 +C 0.965621 -0.764826 -0.378561 +O 1.994526 -1.568099 -0.778072 +O 0.250054 2.613952 0.831290 +O -2.663696 -1.006013 0.014544 +H -0.455088 -2.335923 -0.712702 +H -2.035669 1.403754 0.729115 +H 2.187339 0.965631 0.034166 +H 2.825674 -1.068841 -0.721337 +H 1.190130 2.851329 0.787276 +H -2.644030 -1.927435 -0.292531 diff --git a/structures_3d/QCOGKXLOEWLIDC-UHFFFAOYSA-O.pdb b/structures_3d/QCOGKXLOEWLIDC-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d1da5bdb3c30c97cd39b09ccbf3e0640e32908c3 --- /dev/null +++ b/structures_3d/QCOGKXLOEWLIDC-UHFFFAOYSA-O.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 3.132 0.347 0.113 1.00 0.00 C +HETATM 2 C2 UNL 1 1.868 -0.490 0.006 1.00 0.00 C +HETATM 3 C3 UNL 1 0.614 0.383 0.018 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.646 -0.467 -0.090 1.00 0.00 C +HETATM 5 N1 UNL 1 -1.839 0.434 -0.074 1.00 0.00 N1+ +HETATM 6 C5 UNL 1 -3.141 -0.280 -0.174 1.00 0.00 C +HETATM 7 H1 UNL 1 3.211 1.047 -0.725 1.00 0.00 H +HETATM 8 H2 UNL 1 4.016 -0.298 0.102 1.00 0.00 H +HETATM 9 H3 UNL 1 3.143 0.923 1.044 1.00 0.00 H +HETATM 10 H4 UNL 1 1.903 -1.078 -0.919 1.00 0.00 H +HETATM 11 H5 UNL 1 1.835 -1.201 0.840 1.00 0.00 H +HETATM 12 H6 UNL 1 0.654 1.095 -0.816 1.00 0.00 H +HETATM 13 H7 UNL 1 0.586 0.973 0.943 1.00 0.00 H +HETATM 14 H8 UNL 1 -0.742 -1.153 0.758 1.00 0.00 H +HETATM 15 H9 UNL 1 -0.673 -1.028 -1.030 1.00 0.00 H +HETATM 16 H10 UNL 1 -1.833 0.994 0.790 1.00 0.00 H +HETATM 17 H11 UNL 1 -1.770 1.108 -0.848 1.00 0.00 H +HETATM 18 H12 UNL 1 -3.230 -0.954 0.682 1.00 0.00 H +HETATM 19 H13 UNL 1 -3.930 0.474 -0.152 1.00 0.00 H +HETATM 20 H14 UNL 1 -3.160 -0.829 -1.118 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 10 11 +CONECT 3 4 12 13 +CONECT 4 5 14 15 +CONECT 5 6 16 17 +CONECT 6 18 19 20 +END diff --git a/structures_3d/QCOGKXLOEWLIDC-UHFFFAOYSA-O.sdf b/structures_3d/QCOGKXLOEWLIDC-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ef87a096ad8998979d45f4d5af2cab7459fea733 --- /dev/null +++ b/structures_3d/QCOGKXLOEWLIDC-UHFFFAOYSA-O.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 19 0 0 0 0 0 0 0 0999 V2000 + 3.1319 0.3474 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8678 -0.4905 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6138 0.3829 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6456 -0.4673 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8393 0.4335 -0.0735 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1407 -0.2805 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2113 1.0468 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0161 -0.2975 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1428 0.9234 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9032 -1.0780 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8351 -1.2007 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6542 1.0952 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5862 0.9726 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7420 -1.1528 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6728 -1.0281 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8331 0.9939 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7697 1.1082 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2296 -0.9544 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9297 0.4745 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1600 -0.8288 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 6 20 1 0 +M CHG 1 5 1 +M END diff --git a/structures_3d/QCOGKXLOEWLIDC-UHFFFAOYSA-O.xyz b/structures_3d/QCOGKXLOEWLIDC-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fe80de5b0a1e4f3432c45763c9c3963ffc5ee1ae --- /dev/null +++ b/structures_3d/QCOGKXLOEWLIDC-UHFFFAOYSA-O.xyz @@ -0,0 +1,22 @@ +20 + +C 3.131861 0.347383 0.112911 +C 1.867760 -0.490481 0.005538 +C 0.613782 0.382949 0.017923 +C -0.645592 -0.467270 -0.090126 +N -1.839254 0.433518 -0.073500 +C -3.140682 -0.280451 -0.173674 +H 3.211316 1.046847 -0.725404 +H 4.016093 -0.297544 0.102153 +H 3.142839 0.923449 1.043696 +H 1.903173 -1.077955 -0.919352 +H 1.835073 -1.200674 0.840020 +H 0.654213 1.095216 -0.815582 +H 0.586154 0.972573 0.942731 +H -0.742003 -1.152806 0.758015 +H -0.672795 -1.028095 -1.029984 +H -1.833054 0.993924 0.789970 +H -1.769656 1.108164 -0.847892 +H -3.229619 -0.954383 0.681534 +H -3.929655 0.474477 -0.151555 +H -3.159953 -0.828839 -1.118329 diff --git a/structures_3d/QCRFMSUKWRQZEM-UHFFFAOYSA-N.pdb b/structures_3d/QCRFMSUKWRQZEM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5534817d877c5d6710b623c6a49549e0558b1413 --- /dev/null +++ b/structures_3d/QCRFMSUKWRQZEM-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 -1.716 0.230 -0.235 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.229 -0.700 0.874 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.004 -1.554 0.522 1.00 0.00 C +HETATM 4 C4 UNL 1 0.843 -1.084 -0.662 1.00 0.00 C +HETATM 5 C5 UNL 1 1.480 0.298 -0.512 1.00 0.00 C +HETATM 6 C6 UNL 1 0.589 1.399 0.061 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.826 1.450 -0.508 1.00 0.00 C +HETATM 8 O1 UNL 1 2.646 0.193 0.307 1.00 0.00 O +HETATM 9 H1 UNL 1 -1.857 -0.341 -1.161 1.00 0.00 H +HETATM 10 H2 UNL 1 -2.717 0.595 0.030 1.00 0.00 H +HETATM 11 H3 UNL 1 -1.028 -0.120 1.783 1.00 0.00 H +HETATM 12 H4 UNL 1 -2.047 -1.379 1.145 1.00 0.00 H +HETATM 13 H5 UNL 1 0.624 -1.661 1.414 1.00 0.00 H +HETATM 14 H6 UNL 1 -0.357 -2.567 0.287 1.00 0.00 H +HETATM 15 H7 UNL 1 0.234 -1.106 -1.573 1.00 0.00 H +HETATM 16 H8 UNL 1 1.639 -1.824 -0.816 1.00 0.00 H +HETATM 17 H9 UNL 1 1.833 0.611 -1.501 1.00 0.00 H +HETATM 18 H10 UNL 1 0.555 1.334 1.156 1.00 0.00 H +HETATM 19 H11 UNL 1 1.078 2.363 -0.131 1.00 0.00 H +HETATM 20 H12 UNL 1 -0.785 1.628 -1.590 1.00 0.00 H +HETATM 21 H13 UNL 1 -1.321 2.332 -0.082 1.00 0.00 H +HETATM 22 H14 UNL 1 2.366 -0.097 1.192 1.00 0.00 H +CONECT 1 2 7 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 8 17 +CONECT 6 7 18 19 +CONECT 7 20 21 +CONECT 8 22 +END diff --git a/structures_3d/QCRFMSUKWRQZEM-UHFFFAOYSA-N.sdf b/structures_3d/QCRFMSUKWRQZEM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..046aef161528e2ea817e1962793c7d1cefc7f90b --- /dev/null +++ b/structures_3d/QCRFMSUKWRQZEM-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -1.7162 0.2300 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2289 -0.6996 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0042 -1.5538 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8433 -1.0840 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4795 0.2976 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5887 1.3986 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8261 1.4497 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6462 0.1925 0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8572 -0.3406 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7170 0.5951 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0281 -0.1199 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0470 -1.3793 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6241 -1.6615 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3570 -2.5668 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2341 -1.1058 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6395 -1.8242 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8325 0.6113 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5555 1.3344 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0785 2.3629 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7851 1.6281 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3211 2.3319 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3661 -0.0967 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 7 1 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 + 8 22 1 0 +M END diff --git a/structures_3d/QCRFMSUKWRQZEM-UHFFFAOYSA-N.xyz b/structures_3d/QCRFMSUKWRQZEM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e5fc485868f330848d05a33e89db690bb08d9ce5 --- /dev/null +++ b/structures_3d/QCRFMSUKWRQZEM-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C -1.716247 0.229975 -0.234730 +C -1.228936 -0.699607 0.873614 +C -0.004215 -1.553751 0.521635 +C 0.843340 -1.084046 -0.661903 +C 1.479517 0.297632 -0.511590 +C 0.588680 1.398592 0.060875 +C -0.826051 1.449703 -0.508284 +O 2.646165 0.192504 0.307294 +H -1.857214 -0.340575 -1.160790 +H -2.717003 0.595127 0.030143 +H -1.028110 -0.119869 1.782575 +H -2.047018 -1.379301 1.145302 +H 0.624114 -1.661458 1.414072 +H -0.356998 -2.566830 0.287089 +H 0.234137 -1.105811 -1.573179 +H 1.639492 -1.824232 -0.815763 +H 1.832534 0.611257 -1.501097 +H 0.555460 1.334436 1.155604 +H 1.078478 2.362946 -0.131445 +H -0.785099 1.628096 -1.589905 +H -1.321104 2.331949 -0.081755 +H 2.366078 -0.096736 1.192238 diff --git a/structures_3d/QCTDGDJRWVIEPI-UHFFFAOYSA-N.pdb b/structures_3d/QCTDGDJRWVIEPI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5fb042e3fb7ee342fd616eea6464879556b0d1df --- /dev/null +++ b/structures_3d/QCTDGDJRWVIEPI-UHFFFAOYSA-N.pdb @@ -0,0 +1,589 @@ +HETATM 1 O1 UNL 1 -12.352 -4.050 7.696 1.00 0.00 O +HETATM 2 C1 UNL 1 -11.321 -4.939 7.234 1.00 0.00 C +HETATM 3 C2 UNL 1 -11.268 -4.954 5.704 1.00 0.00 C +HETATM 4 N1 UNL 1 -10.922 -3.674 5.126 1.00 0.00 N +HETATM 5 C3 UNL 1 -9.670 -3.130 5.323 1.00 0.00 C +HETATM 6 O2 UNL 1 -8.803 -3.694 5.985 1.00 0.00 O +HETATM 7 C4 UNL 1 -9.459 -1.818 4.592 1.00 0.00 C +HETATM 8 C5 UNL 1 -8.255 -1.050 5.127 1.00 0.00 C +HETATM 9 C6 UNL 1 -7.685 -0.064 4.110 1.00 0.00 C +HETATM 10 C7 UNL 1 -6.291 0.416 4.515 1.00 0.00 C +HETATM 11 C8 UNL 1 -5.209 -0.674 4.497 1.00 0.00 C +HETATM 12 N2 UNL 1 -5.080 -1.378 3.222 1.00 0.00 N +HETATM 13 C9 UNL 1 -3.953 -1.175 2.363 1.00 0.00 C +HETATM 14 C10 UNL 1 -3.720 -2.519 1.680 1.00 0.00 C +HETATM 15 N3 UNL 1 -4.862 -3.322 2.024 1.00 0.00 N +HETATM 16 C11 UNL 1 -5.565 -2.677 3.046 1.00 0.00 C +HETATM 17 O3 UNL 1 -6.439 -3.197 3.717 1.00 0.00 O +HETATM 18 C12 UNL 1 -4.797 -4.776 2.022 1.00 0.00 C +HETATM 19 C13 UNL 1 -4.958 -5.420 0.642 1.00 0.00 C +HETATM 20 C14 UNL 1 -6.209 -6.286 0.538 1.00 0.00 C +HETATM 21 C15 UNL 1 -6.354 -6.876 -0.869 1.00 0.00 C +HETATM 22 C16 UNL 1 -7.527 -7.868 -0.956 1.00 0.00 C +HETATM 23 C17 UNL 1 -8.828 -7.134 -0.732 1.00 0.00 C +HETATM 24 O4 UNL 1 -9.342 -6.443 -1.613 1.00 0.00 O +HETATM 25 N4 UNL 1 -9.314 -7.200 0.549 1.00 0.00 N +HETATM 26 C18 UNL 1 -10.282 -6.210 1.010 1.00 0.00 C +HETATM 27 C19 UNL 1 -11.064 -6.721 2.229 1.00 0.00 C +HETATM 28 O5 UNL 1 -11.824 -7.892 1.911 1.00 0.00 O +HETATM 29 N5 UNL 1 -3.570 -2.196 0.287 1.00 0.00 N +HETATM 30 C20 UNL 1 -3.761 -0.837 0.084 1.00 0.00 C +HETATM 31 O6 UNL 1 -3.533 -0.246 -0.974 1.00 0.00 O +HETATM 32 N6 UNL 1 -4.170 -0.243 1.285 1.00 0.00 N +HETATM 33 C21 UNL 1 -4.092 1.139 1.635 1.00 0.00 C +HETATM 34 N7 UNL 1 -3.698 2.165 0.727 1.00 0.00 N +HETATM 35 C22 UNL 1 -2.496 2.857 0.852 1.00 0.00 C +HETATM 36 O7 UNL 1 -1.532 2.454 1.493 1.00 0.00 O +HETATM 37 N8 UNL 1 -2.540 3.997 0.057 1.00 0.00 N +HETATM 38 C23 UNL 1 -3.793 4.017 -0.674 1.00 0.00 C +HETATM 39 C24 UNL 1 -4.374 2.599 -0.462 1.00 0.00 C +HETATM 40 N9 UNL 1 -5.782 2.797 -0.271 1.00 0.00 N +HETATM 41 C25 UNL 1 -6.751 2.113 -1.124 1.00 0.00 C +HETATM 42 C26 UNL 1 -7.878 1.439 -0.331 1.00 0.00 C +HETATM 43 C27 UNL 1 -8.893 0.708 -1.225 1.00 0.00 C +HETATM 44 C28 UNL 1 -9.836 1.637 -2.010 1.00 0.00 C +HETATM 45 C29 UNL 1 -9.372 1.939 -3.435 1.00 0.00 C +HETATM 46 C30 UNL 1 -10.081 3.135 -4.046 1.00 0.00 C +HETATM 47 O8 UNL 1 -10.785 3.914 -3.386 1.00 0.00 O +HETATM 48 N10 UNL 1 -9.873 3.270 -5.394 1.00 0.00 N +HETATM 49 C31 UNL 1 -10.352 4.395 -6.180 1.00 0.00 C +HETATM 50 C32 UNL 1 -11.873 4.541 -6.190 1.00 0.00 C +HETATM 51 O9 UNL 1 -12.352 5.248 -5.060 1.00 0.00 O +HETATM 52 C33 UNL 1 -6.024 4.150 0.059 1.00 0.00 C +HETATM 53 O10 UNL 1 -7.107 4.601 0.379 1.00 0.00 O +HETATM 54 N11 UNL 1 -4.838 4.870 -0.138 1.00 0.00 N +HETATM 55 C34 UNL 1 -4.734 6.300 0.005 1.00 0.00 C +HETATM 56 C35 UNL 1 -5.747 7.176 -0.755 1.00 0.00 C +HETATM 57 C36 UNL 1 -5.615 7.203 -2.282 1.00 0.00 C +HETATM 58 C37 UNL 1 -6.180 6.002 -3.054 1.00 0.00 C +HETATM 59 C38 UNL 1 -7.679 5.744 -2.871 1.00 0.00 C +HETATM 60 C39 UNL 1 -8.552 6.843 -3.444 1.00 0.00 C +HETATM 61 O11 UNL 1 -8.129 7.722 -4.186 1.00 0.00 O +HETATM 62 N12 UNL 1 -9.874 6.749 -3.066 1.00 0.00 N +HETATM 63 C40 UNL 1 -10.839 7.723 -3.533 1.00 0.00 C +HETATM 64 C41 UNL 1 -10.646 9.098 -2.887 1.00 0.00 C +HETATM 65 O12 UNL 1 -11.595 10.034 -3.382 1.00 0.00 O +HETATM 66 C42 UNL 1 -1.446 4.877 -0.289 1.00 0.00 C +HETATM 67 N13 UNL 1 -0.123 4.580 0.185 1.00 0.00 N +HETATM 68 C43 UNL 1 0.945 4.392 -0.678 1.00 0.00 C +HETATM 69 O13 UNL 1 0.870 4.267 -1.893 1.00 0.00 O +HETATM 70 N14 UNL 1 2.131 4.412 0.035 1.00 0.00 N +HETATM 71 C44 UNL 1 1.885 4.552 1.452 1.00 0.00 C +HETATM 72 C45 UNL 1 0.341 4.737 1.547 1.00 0.00 C +HETATM 73 N15 UNL 1 0.149 6.025 2.160 1.00 0.00 N +HETATM 74 C46 UNL 1 -1.019 6.222 3.021 1.00 0.00 C +HETATM 75 C47 UNL 1 -1.370 7.670 3.386 1.00 0.00 C +HETATM 76 C48 UNL 1 -1.877 8.517 2.224 1.00 0.00 C +HETATM 77 C49 UNL 1 -1.989 10.029 2.537 1.00 0.00 C +HETATM 78 C50 UNL 1 -2.860 10.410 3.737 1.00 0.00 C +HETATM 79 C51 UNL 1 -2.097 10.458 5.040 1.00 0.00 C +HETATM 80 O14 UNL 1 -1.936 9.468 5.762 1.00 0.00 O +HETATM 81 N16 UNL 1 -1.526 11.679 5.336 1.00 0.00 N +HETATM 82 C52 UNL 1 -0.823 11.880 6.596 1.00 0.00 C +HETATM 83 C53 UNL 1 -1.774 12.005 7.789 1.00 0.00 C +HETATM 84 O15 UNL 1 -2.694 13.075 7.598 1.00 0.00 O +HETATM 85 C54 UNL 1 1.393 6.425 2.685 1.00 0.00 C +HETATM 86 O16 UNL 1 1.545 7.223 3.598 1.00 0.00 O +HETATM 87 N17 UNL 1 2.437 5.742 2.051 1.00 0.00 N +HETATM 88 C55 UNL 1 3.756 5.724 2.673 1.00 0.00 C +HETATM 89 C56 UNL 1 4.377 7.115 2.907 1.00 0.00 C +HETATM 90 C57 UNL 1 4.378 8.030 1.674 1.00 0.00 C +HETATM 91 C58 UNL 1 4.335 9.524 2.027 1.00 0.00 C +HETATM 92 C59 UNL 1 2.973 9.980 2.545 1.00 0.00 C +HETATM 93 C60 UNL 1 2.899 11.477 2.744 1.00 0.00 C +HETATM 94 O17 UNL 1 3.770 12.269 2.412 1.00 0.00 O +HETATM 95 N18 UNL 1 1.714 11.875 3.336 1.00 0.00 N +HETATM 96 C61 UNL 1 1.491 13.266 3.673 1.00 0.00 C +HETATM 97 C62 UNL 1 2.352 13.743 4.847 1.00 0.00 C +HETATM 98 O18 UNL 1 1.889 15.009 5.311 1.00 0.00 O +HETATM 99 C63 UNL 1 3.424 4.312 -0.583 1.00 0.00 C +HETATM 100 N19 UNL 1 3.960 2.985 -0.677 1.00 0.00 N +HETATM 101 C64 UNL 1 4.208 2.142 0.396 1.00 0.00 C +HETATM 102 O19 UNL 1 4.005 2.389 1.584 1.00 0.00 O +HETATM 103 N20 UNL 1 4.737 0.964 -0.085 1.00 0.00 N +HETATM 104 C65 UNL 1 4.969 -0.182 0.752 1.00 0.00 C +HETATM 105 N21 UNL 1 4.351 -1.400 0.256 1.00 0.00 N +HETATM 106 C66 UNL 1 2.968 -1.562 0.314 1.00 0.00 C +HETATM 107 O20 UNL 1 2.181 -0.675 0.624 1.00 0.00 O +HETATM 108 N22 UNL 1 2.630 -2.897 0.048 1.00 0.00 N +HETATM 109 C67 UNL 1 1.336 -3.399 0.461 1.00 0.00 C +HETATM 110 N23 UNL 1 0.281 -3.301 -0.526 1.00 0.00 N +HETATM 111 C68 UNL 1 -0.687 -2.273 -0.457 1.00 0.00 C +HETATM 112 O21 UNL 1 -0.674 -1.324 0.322 1.00 0.00 O +HETATM 113 N24 UNL 1 -1.762 -2.605 -1.343 1.00 0.00 N +HETATM 114 C69 UNL 1 -2.851 -3.114 -0.546 1.00 0.00 C +HETATM 115 C70 UNL 1 -1.164 -3.492 -2.335 1.00 0.00 C +HETATM 116 C71 UNL 1 -0.033 -4.243 -1.574 1.00 0.00 C +HETATM 117 N25 UNL 1 -0.715 -5.482 -1.225 1.00 0.00 N +HETATM 118 C72 UNL 1 -1.865 -5.658 -2.015 1.00 0.00 C +HETATM 119 O22 UNL 1 -2.603 -6.631 -1.984 1.00 0.00 O +HETATM 120 N26 UNL 1 -2.024 -4.543 -2.823 1.00 0.00 N +HETATM 121 C73 UNL 1 -3.195 -4.294 -3.664 1.00 0.00 C +HETATM 122 C74 UNL 1 -3.058 -4.752 -5.112 1.00 0.00 C +HETATM 123 C75 UNL 1 -3.228 -6.259 -5.332 1.00 0.00 C +HETATM 124 C76 UNL 1 -1.930 -7.052 -5.148 1.00 0.00 C +HETATM 125 C77 UNL 1 -2.174 -8.549 -4.973 1.00 0.00 C +HETATM 126 C78 UNL 1 -2.304 -9.277 -6.294 1.00 0.00 C +HETATM 127 O23 UNL 1 -2.640 -8.759 -7.349 1.00 0.00 O +HETATM 128 N27 UNL 1 -2.008 -10.621 -6.178 1.00 0.00 N +HETATM 129 C79 UNL 1 -2.030 -11.488 -7.327 1.00 0.00 C +HETATM 130 C80 UNL 1 -3.449 -11.782 -7.825 1.00 0.00 C +HETATM 131 O24 UNL 1 -3.403 -12.593 -8.993 1.00 0.00 O +HETATM 132 C81 UNL 1 -0.148 -6.599 -0.514 1.00 0.00 C +HETATM 133 C82 UNL 1 0.300 -7.795 -1.368 1.00 0.00 C +HETATM 134 C83 UNL 1 1.396 -7.482 -2.386 1.00 0.00 C +HETATM 135 C84 UNL 1 1.752 -8.672 -3.286 1.00 0.00 C +HETATM 136 C85 UNL 1 2.353 -9.868 -2.556 1.00 0.00 C +HETATM 137 C86 UNL 1 2.723 -10.984 -3.516 1.00 0.00 C +HETATM 138 O25 UNL 1 2.496 -10.954 -4.711 1.00 0.00 O +HETATM 139 N28 UNL 1 3.317 -12.062 -2.898 1.00 0.00 N +HETATM 140 C87 UNL 1 3.655 -13.250 -3.645 1.00 0.00 C +HETATM 141 C88 UNL 1 4.861 -13.086 -4.583 1.00 0.00 C +HETATM 142 O26 UNL 1 5.181 -14.341 -5.189 1.00 0.00 O +HETATM 143 C89 UNL 1 3.840 -3.687 -0.003 1.00 0.00 C +HETATM 144 C90 UNL 1 4.991 -2.680 0.300 1.00 0.00 C +HETATM 145 N29 UNL 1 5.506 -3.137 1.575 1.00 0.00 N +HETATM 146 C91 UNL 1 5.165 -4.478 1.726 1.00 0.00 C +HETATM 147 O27 UNL 1 5.789 -5.308 2.370 1.00 0.00 O +HETATM 148 N30 UNL 1 4.013 -4.730 0.978 1.00 0.00 N +HETATM 149 C92 UNL 1 3.572 -6.088 0.774 1.00 0.00 C +HETATM 150 C93 UNL 1 3.178 -6.827 2.063 1.00 0.00 C +HETATM 151 C94 UNL 1 2.338 -6.013 3.064 1.00 0.00 C +HETATM 152 C95 UNL 1 1.899 -6.805 4.306 1.00 0.00 C +HETATM 153 C96 UNL 1 2.986 -7.627 5.002 1.00 0.00 C +HETATM 154 C97 UNL 1 4.200 -6.827 5.422 1.00 0.00 C +HETATM 155 O28 UNL 1 4.222 -5.605 5.534 1.00 0.00 O +HETATM 156 N31 UNL 1 5.293 -7.623 5.708 1.00 0.00 N +HETATM 157 C98 UNL 1 6.598 -7.059 6.027 1.00 0.00 C +HETATM 158 C99 UNL 1 6.650 -6.470 7.439 1.00 0.00 C +HETATM 159 O29 UNL 1 6.321 -7.488 8.380 1.00 0.00 O +HETATM 160 CA0 UNL 1 6.645 -2.593 2.287 1.00 0.00 C +HETATM 161 CA1 UNL 1 7.996 -2.764 1.587 1.00 0.00 C +HETATM 162 CA2 UNL 1 9.170 -2.249 2.440 1.00 0.00 C +HETATM 163 CA3 UNL 1 9.378 -2.967 3.775 1.00 0.00 C +HETATM 164 CA4 UNL 1 9.620 -4.461 3.614 1.00 0.00 C +HETATM 165 CA5 UNL 1 9.930 -5.140 4.938 1.00 0.00 C +HETATM 166 O30 UNL 1 9.620 -4.682 6.034 1.00 0.00 O +HETATM 167 N32 UNL 1 10.583 -6.348 4.790 1.00 0.00 N +HETATM 168 CA6 UNL 1 10.858 -7.243 5.913 1.00 0.00 C +HETATM 169 CA7 UNL 1 11.840 -6.666 6.941 1.00 0.00 C +HETATM 170 O31 UNL 1 11.223 -5.779 7.857 1.00 0.00 O +HETATM 171 CA8 UNL 1 5.132 1.087 -1.461 1.00 0.00 C +HETATM 172 CA9 UNL 1 4.679 2.522 -1.838 1.00 0.00 C +HETATM 173 N33 UNL 1 5.929 3.229 -2.064 1.00 0.00 N +HETATM 174 CB0 UNL 1 6.057 4.554 -2.655 1.00 0.00 C +HETATM 175 CB1 UNL 1 5.490 4.683 -4.072 1.00 0.00 C +HETATM 176 CB2 UNL 1 6.170 3.869 -5.172 1.00 0.00 C +HETATM 177 CB3 UNL 1 7.177 4.612 -6.047 1.00 0.00 C +HETATM 178 CB4 UNL 1 8.604 4.719 -5.532 1.00 0.00 C +HETATM 179 CB5 UNL 1 8.834 5.817 -4.522 1.00 0.00 C +HETATM 180 O32 UNL 1 7.963 6.597 -4.148 1.00 0.00 O +HETATM 181 N34 UNL 1 10.125 5.856 -4.031 1.00 0.00 N +HETATM 182 CB6 UNL 1 10.558 6.776 -2.971 1.00 0.00 C +HETATM 183 CB7 UNL 1 10.503 8.242 -3.356 1.00 0.00 C +HETATM 184 O33 UNL 1 9.190 8.783 -3.292 1.00 0.00 O +HETATM 185 CB8 UNL 1 7.026 2.395 -1.844 1.00 0.00 C +HETATM 186 O34 UNL 1 8.197 2.751 -1.875 1.00 0.00 O +HETATM 187 N35 UNL 1 6.577 1.106 -1.626 1.00 0.00 N +HETATM 188 CB9 UNL 1 7.406 -0.083 -1.613 1.00 0.00 C +HETATM 189 CC0 UNL 1 7.896 -0.525 -2.996 1.00 0.00 C +HETATM 190 CC1 UNL 1 8.935 0.383 -3.661 1.00 0.00 C +HETATM 191 CC2 UNL 1 10.245 0.456 -2.875 1.00 0.00 C +HETATM 192 CC3 UNL 1 11.105 1.664 -3.215 1.00 0.00 C +HETATM 193 CC4 UNL 1 11.681 1.656 -4.613 1.00 0.00 C +HETATM 194 O35 UNL 1 11.380 0.853 -5.496 1.00 0.00 O +HETATM 195 N36 UNL 1 12.593 2.673 -4.789 1.00 0.00 N +HETATM 196 CC5 UNL 1 13.140 2.998 -6.090 1.00 0.00 C +HETATM 197 CC6 UNL 1 12.262 4.021 -6.807 1.00 0.00 C +HETATM 198 O36 UNL 1 12.061 5.146 -5.943 1.00 0.00 O +HETATM 199 H1 UNL 1 -12.230 -4.005 8.664 1.00 0.00 H +HETATM 200 H2 UNL 1 -11.556 -5.948 7.607 1.00 0.00 H +HETATM 201 H3 UNL 1 -10.366 -4.626 7.681 1.00 0.00 H +HETATM 202 H4 UNL 1 -10.530 -5.696 5.383 1.00 0.00 H +HETATM 203 H5 UNL 1 -12.249 -5.228 5.297 1.00 0.00 H +HETATM 204 H6 UNL 1 -11.678 -3.039 4.924 1.00 0.00 H +HETATM 205 H7 UNL 1 -10.360 -1.199 4.630 1.00 0.00 H +HETATM 206 H8 UNL 1 -9.294 -2.079 3.536 1.00 0.00 H +HETATM 207 H9 UNL 1 -7.476 -1.762 5.411 1.00 0.00 H +HETATM 208 H10 UNL 1 -8.543 -0.532 6.054 1.00 0.00 H +HETATM 209 H11 UNL 1 -7.638 -0.517 3.116 1.00 0.00 H +HETATM 210 H12 UNL 1 -8.355 0.805 4.037 1.00 0.00 H +HETATM 211 H13 UNL 1 -5.993 1.234 3.844 1.00 0.00 H +HETATM 212 H14 UNL 1 -6.329 0.852 5.523 1.00 0.00 H +HETATM 213 H15 UNL 1 -4.244 -0.209 4.746 1.00 0.00 H +HETATM 214 H16 UNL 1 -5.393 -1.407 5.290 1.00 0.00 H +HETATM 215 H17 UNL 1 -3.048 -0.887 2.916 1.00 0.00 H +HETATM 216 H18 UNL 1 -2.805 -2.979 2.117 1.00 0.00 H +HETATM 217 H19 UNL 1 -3.824 -5.058 2.459 1.00 0.00 H +HETATM 218 H20 UNL 1 -5.551 -5.164 2.719 1.00 0.00 H +HETATM 219 H21 UNL 1 -5.015 -4.672 -0.146 1.00 0.00 H +HETATM 220 H22 UNL 1 -4.086 -6.056 0.456 1.00 0.00 H +HETATM 221 H23 UNL 1 -7.076 -5.658 0.763 1.00 0.00 H +HETATM 222 H24 UNL 1 -6.187 -7.078 1.291 1.00 0.00 H +HETATM 223 H25 UNL 1 -5.427 -7.387 -1.169 1.00 0.00 H +HETATM 224 H26 UNL 1 -6.533 -6.053 -1.569 1.00 0.00 H +HETATM 225 H27 UNL 1 -7.571 -8.334 -1.949 1.00 0.00 H +HETATM 226 H28 UNL 1 -7.411 -8.668 -0.218 1.00 0.00 H +HETATM 227 H29 UNL 1 -8.695 -7.561 1.259 1.00 0.00 H +HETATM 228 H30 UNL 1 -9.734 -5.299 1.267 1.00 0.00 H +HETATM 229 H31 UNL 1 -10.980 -5.992 0.192 1.00 0.00 H +HETATM 230 H32 UNL 1 -11.758 -5.948 2.582 1.00 0.00 H +HETATM 231 H33 UNL 1 -10.386 -6.987 3.050 1.00 0.00 H +HETATM 232 H34 UNL 1 -11.798 -8.009 0.941 1.00 0.00 H +HETATM 233 H35 UNL 1 -3.433 1.201 2.514 1.00 0.00 H +HETATM 234 H36 UNL 1 -5.071 1.436 2.008 1.00 0.00 H +HETATM 235 H37 UNL 1 -3.641 4.251 -1.729 1.00 0.00 H +HETATM 236 H38 UNL 1 -4.135 1.941 -1.292 1.00 0.00 H +HETATM 237 H39 UNL 1 -7.167 2.868 -1.802 1.00 0.00 H +HETATM 238 H40 UNL 1 -6.221 1.360 -1.727 1.00 0.00 H +HETATM 239 H41 UNL 1 -8.398 2.186 0.290 1.00 0.00 H +HETATM 240 H42 UNL 1 -7.432 0.705 0.353 1.00 0.00 H +HETATM 241 H43 UNL 1 -9.518 0.104 -0.562 1.00 0.00 H +HETATM 242 H44 UNL 1 -8.385 0.009 -1.909 1.00 0.00 H +HETATM 243 H45 UNL 1 -10.007 2.560 -1.447 1.00 0.00 H +HETATM 244 H46 UNL 1 -10.821 1.138 -2.085 1.00 0.00 H +HETATM 245 H47 UNL 1 -8.301 2.149 -3.472 1.00 0.00 H +HETATM 246 H48 UNL 1 -9.554 1.062 -4.081 1.00 0.00 H +HETATM 247 H49 UNL 1 -9.131 2.720 -5.809 1.00 0.00 H +HETATM 248 H50 UNL 1 -9.879 5.312 -5.803 1.00 0.00 H +HETATM 249 H51 UNL 1 -10.003 4.217 -7.200 1.00 0.00 H +HETATM 250 H52 UNL 1 -12.362 3.562 -6.233 1.00 0.00 H +HETATM 251 H53 UNL 1 -12.189 5.103 -7.071 1.00 0.00 H +HETATM 252 H54 UNL 1 -12.078 4.729 -4.269 1.00 0.00 H +HETATM 253 H55 UNL 1 -3.721 6.612 -0.269 1.00 0.00 H +HETATM 254 H56 UNL 1 -4.861 6.506 1.074 1.00 0.00 H +HETATM 255 H57 UNL 1 -6.777 6.954 -0.455 1.00 0.00 H +HETATM 256 H58 UNL 1 -5.567 8.207 -0.419 1.00 0.00 H +HETATM 257 H59 UNL 1 -4.562 7.328 -2.554 1.00 0.00 H +HETATM 258 H60 UNL 1 -6.128 8.108 -2.639 1.00 0.00 H +HETATM 259 H61 UNL 1 -5.986 6.172 -4.123 1.00 0.00 H +HETATM 260 H62 UNL 1 -5.629 5.099 -2.784 1.00 0.00 H +HETATM 261 H63 UNL 1 -7.933 4.819 -3.394 1.00 0.00 H +HETATM 262 H64 UNL 1 -7.924 5.604 -1.820 1.00 0.00 H +HETATM 263 H65 UNL 1 -10.227 5.828 -2.805 1.00 0.00 H +HETATM 264 H66 UNL 1 -10.763 7.807 -4.624 1.00 0.00 H +HETATM 265 H67 UNL 1 -11.842 7.344 -3.308 1.00 0.00 H +HETATM 266 H68 UNL 1 -10.775 9.027 -1.799 1.00 0.00 H +HETATM 267 H69 UNL 1 -9.646 9.503 -3.071 1.00 0.00 H +HETATM 268 H70 UNL 1 -11.390 10.170 -4.331 1.00 0.00 H +HETATM 269 H71 UNL 1 -1.410 4.867 -1.381 1.00 0.00 H +HETATM 270 H72 UNL 1 -1.705 5.902 -0.000 1.00 0.00 H +HETATM 271 H73 UNL 1 2.173 3.664 2.011 1.00 0.00 H +HETATM 272 H74 UNL 1 -0.061 3.971 2.215 1.00 0.00 H +HETATM 273 H75 UNL 1 -0.830 5.666 3.948 1.00 0.00 H +HETATM 274 H76 UNL 1 -1.882 5.749 2.532 1.00 0.00 H +HETATM 275 H77 UNL 1 -2.161 7.622 4.150 1.00 0.00 H +HETATM 276 H78 UNL 1 -0.510 8.174 3.848 1.00 0.00 H +HETATM 277 H79 UNL 1 -1.215 8.389 1.357 1.00 0.00 H +HETATM 278 H80 UNL 1 -2.865 8.142 1.917 1.00 0.00 H +HETATM 279 H81 UNL 1 -0.976 10.442 2.640 1.00 0.00 H +HETATM 280 H82 UNL 1 -2.424 10.489 1.636 1.00 0.00 H +HETATM 281 H83 UNL 1 -3.724 9.737 3.836 1.00 0.00 H +HETATM 282 H84 UNL 1 -3.279 11.408 3.548 1.00 0.00 H +HETATM 283 H85 UNL 1 -1.912 12.500 4.896 1.00 0.00 H +HETATM 284 H86 UNL 1 -0.237 12.797 6.484 1.00 0.00 H +HETATM 285 H87 UNL 1 -0.131 11.048 6.760 1.00 0.00 H +HETATM 286 H88 UNL 1 -1.222 12.173 8.717 1.00 0.00 H +HETATM 287 H89 UNL 1 -2.359 11.082 7.913 1.00 0.00 H +HETATM 288 H90 UNL 1 -2.196 13.922 7.609 1.00 0.00 H +HETATM 289 H91 UNL 1 3.664 5.209 3.632 1.00 0.00 H +HETATM 290 H92 UNL 1 4.443 5.126 2.060 1.00 0.00 H +HETATM 291 H93 UNL 1 3.840 7.599 3.743 1.00 0.00 H +HETATM 292 H94 UNL 1 5.413 6.995 3.271 1.00 0.00 H +HETATM 293 H95 UNL 1 5.279 7.821 1.082 1.00 0.00 H +HETATM 294 H96 UNL 1 3.537 7.812 1.016 1.00 0.00 H +HETATM 295 H97 UNL 1 5.125 9.759 2.770 1.00 0.00 H +HETATM 296 H98 UNL 1 4.586 10.094 1.123 1.00 0.00 H +HETATM 297 H99 UNL 1 2.747 9.505 3.499 1.00 0.00 H +HETATM 298 HA0 UNL 1 2.195 9.701 1.833 1.00 0.00 H +HETATM 299 HA1 UNL 1 1.101 11.172 3.729 1.00 0.00 H +HETATM 300 HA2 UNL 1 0.425 13.401 3.892 1.00 0.00 H +HETATM 301 HA3 UNL 1 1.710 13.890 2.797 1.00 0.00 H +HETATM 302 HA4 UNL 1 2.296 13.046 5.693 1.00 0.00 H +HETATM 303 HA5 UNL 1 3.400 13.846 4.540 1.00 0.00 H +HETATM 304 HA6 UNL 1 2.607 15.381 5.855 1.00 0.00 H +HETATM 305 HA7 UNL 1 4.134 4.979 -0.090 1.00 0.00 H +HETATM 306 HA8 UNL 1 3.281 4.663 -1.615 1.00 0.00 H +HETATM 307 HA9 UNL 1 4.599 -0.002 1.780 1.00 0.00 H +HETATM 308 HB0 UNL 1 6.047 -0.322 0.803 1.00 0.00 H +HETATM 309 HB1 UNL 1 1.431 -4.440 0.734 1.00 0.00 H +HETATM 310 HB2 UNL 1 1.038 -2.856 1.370 1.00 0.00 H +HETATM 311 HB3 UNL 1 -3.562 -3.689 -1.125 1.00 0.00 H +HETATM 312 HB4 UNL 1 -2.358 -3.801 0.156 1.00 0.00 H +HETATM 313 HB5 UNL 1 -0.767 -2.893 -3.167 1.00 0.00 H +HETATM 314 HB6 UNL 1 0.840 -4.439 -2.197 1.00 0.00 H +HETATM 315 HB7 UNL 1 -3.394 -3.217 -3.656 1.00 0.00 H +HETATM 316 HB8 UNL 1 -4.069 -4.783 -3.206 1.00 0.00 H +HETATM 317 HB9 UNL 1 -2.109 -4.412 -5.550 1.00 0.00 H +HETATM 318 HC0 UNL 1 -3.862 -4.267 -5.681 1.00 0.00 H +HETATM 319 HC1 UNL 1 -3.606 -6.432 -6.354 1.00 0.00 H +HETATM 320 HC2 UNL 1 -4.015 -6.640 -4.656 1.00 0.00 H +HETATM 321 HC3 UNL 1 -1.269 -6.865 -6.000 1.00 0.00 H +HETATM 322 HC4 UNL 1 -1.387 -6.705 -4.270 1.00 0.00 H +HETATM 323 HC5 UNL 1 -1.325 -8.982 -4.429 1.00 0.00 H +HETATM 324 HC6 UNL 1 -3.080 -8.752 -4.388 1.00 0.00 H +HETATM 325 HC7 UNL 1 -1.721 -11.009 -5.287 1.00 0.00 H +HETATM 326 HC8 UNL 1 -1.437 -11.049 -8.137 1.00 0.00 H +HETATM 327 HC9 UNL 1 -1.529 -12.432 -7.059 1.00 0.00 H +HETATM 328 HD0 UNL 1 -4.027 -12.319 -7.061 1.00 0.00 H +HETATM 329 HD1 UNL 1 -3.994 -10.844 -8.053 1.00 0.00 H +HETATM 330 HD2 UNL 1 -3.344 -11.981 -9.747 1.00 0.00 H +HETATM 331 HD3 UNL 1 0.656 -6.245 0.117 1.00 0.00 H +HETATM 332 HD4 UNL 1 -0.932 -6.957 0.163 1.00 0.00 H +HETATM 333 HD5 UNL 1 -0.559 -8.232 -1.890 1.00 0.00 H +HETATM 334 HD6 UNL 1 0.655 -8.568 -0.672 1.00 0.00 H +HETATM 335 HD7 UNL 1 1.048 -6.676 -3.040 1.00 0.00 H +HETATM 336 HD8 UNL 1 2.295 -7.121 -1.886 1.00 0.00 H +HETATM 337 HD9 UNL 1 2.467 -8.326 -4.052 1.00 0.00 H +HETATM 338 HE0 UNL 1 0.855 -8.999 -3.836 1.00 0.00 H +HETATM 339 HE1 UNL 1 3.245 -9.567 -2.000 1.00 0.00 H +HETATM 340 HE2 UNL 1 1.627 -10.283 -1.849 1.00 0.00 H +HETATM 341 HE3 UNL 1 3.238 -12.158 -1.883 1.00 0.00 H +HETATM 342 HE4 UNL 1 2.773 -13.558 -4.220 1.00 0.00 H +HETATM 343 HE5 UNL 1 3.872 -14.048 -2.929 1.00 0.00 H +HETATM 344 HE6 UNL 1 4.683 -12.352 -5.377 1.00 0.00 H +HETATM 345 HE7 UNL 1 5.744 -12.761 -4.021 1.00 0.00 H +HETATM 346 HE8 UNL 1 4.449 -14.561 -5.787 1.00 0.00 H +HETATM 347 HE9 UNL 1 3.938 -4.099 -1.017 1.00 0.00 H +HETATM 348 HF0 UNL 1 5.787 -2.732 -0.452 1.00 0.00 H +HETATM 349 HF1 UNL 1 4.376 -6.636 0.268 1.00 0.00 H +HETATM 350 HF2 UNL 1 2.726 -6.072 0.085 1.00 0.00 H +HETATM 351 HF3 UNL 1 4.089 -7.177 2.555 1.00 0.00 H +HETATM 352 HF4 UNL 1 2.617 -7.738 1.784 1.00 0.00 H +HETATM 353 HF5 UNL 1 2.897 -5.129 3.386 1.00 0.00 H +HETATM 354 HF6 UNL 1 1.434 -5.651 2.566 1.00 0.00 H +HETATM 355 HF7 UNL 1 1.089 -7.491 4.018 1.00 0.00 H +HETATM 356 HF8 UNL 1 1.452 -6.107 5.024 1.00 0.00 H +HETATM 357 HF9 UNL 1 2.566 -8.094 5.900 1.00 0.00 H +HETATM 358 HG0 UNL 1 3.303 -8.441 4.339 1.00 0.00 H +HETATM 359 HG1 UNL 1 5.229 -8.629 5.563 1.00 0.00 H +HETATM 360 HG2 UNL 1 6.839 -6.299 5.276 1.00 0.00 H +HETATM 361 HG3 UNL 1 7.311 -7.889 5.942 1.00 0.00 H +HETATM 362 HG4 UNL 1 7.659 -6.119 7.665 1.00 0.00 H +HETATM 363 HG5 UNL 1 5.950 -5.640 7.565 1.00 0.00 H +HETATM 364 HG6 UNL 1 5.433 -7.799 8.109 1.00 0.00 H +HETATM 365 HG7 UNL 1 6.455 -1.542 2.512 1.00 0.00 H +HETATM 366 HG8 UNL 1 6.682 -3.118 3.251 1.00 0.00 H +HETATM 367 HG9 UNL 1 8.161 -3.811 1.302 1.00 0.00 H +HETATM 368 HH0 UNL 1 7.989 -2.201 0.641 1.00 0.00 H +HETATM 369 HH1 UNL 1 9.029 -1.174 2.629 1.00 0.00 H +HETATM 370 HH2 UNL 1 10.089 -2.334 1.846 1.00 0.00 H +HETATM 371 HH3 UNL 1 8.528 -2.789 4.440 1.00 0.00 H +HETATM 372 HH4 UNL 1 10.248 -2.520 4.273 1.00 0.00 H +HETATM 373 HH5 UNL 1 10.449 -4.634 2.921 1.00 0.00 H +HETATM 374 HH6 UNL 1 8.734 -4.959 3.207 1.00 0.00 H +HETATM 375 HH7 UNL 1 10.633 -6.745 3.862 1.00 0.00 H +HETATM 376 HH8 UNL 1 9.898 -7.498 6.378 1.00 0.00 H +HETATM 377 HH9 UNL 1 11.296 -8.144 5.468 1.00 0.00 H +HETATM 378 HI0 UNL 1 12.267 -7.483 7.532 1.00 0.00 H +HETATM 379 HI1 UNL 1 12.664 -6.139 6.451 1.00 0.00 H +HETATM 380 HI2 UNL 1 10.698 -5.127 7.337 1.00 0.00 H +HETATM 381 HI3 UNL 1 4.669 0.312 -2.080 1.00 0.00 H +HETATM 382 HI4 UNL 1 4.050 2.541 -2.737 1.00 0.00 H +HETATM 383 HI5 UNL 1 5.541 5.250 -1.990 1.00 0.00 H +HETATM 384 HI6 UNL 1 7.109 4.838 -2.639 1.00 0.00 H +HETATM 385 HI7 UNL 1 4.437 4.393 -4.037 1.00 0.00 H +HETATM 386 HI8 UNL 1 5.462 5.741 -4.359 1.00 0.00 H +HETATM 387 HI9 UNL 1 6.601 2.929 -4.794 1.00 0.00 H +HETATM 388 HJ0 UNL 1 5.366 3.547 -5.860 1.00 0.00 H +HETATM 389 HJ1 UNL 1 7.243 4.073 -7.010 1.00 0.00 H +HETATM 390 HJ2 UNL 1 6.795 5.604 -6.322 1.00 0.00 H +HETATM 391 HJ3 UNL 1 9.258 4.970 -6.380 1.00 0.00 H +HETATM 392 HJ4 UNL 1 8.952 3.759 -5.129 1.00 0.00 H +HETATM 393 HJ5 UNL 1 10.831 5.309 -4.511 1.00 0.00 H +HETATM 394 HJ6 UNL 1 11.592 6.482 -2.751 1.00 0.00 H +HETATM 395 HJ7 UNL 1 9.933 6.556 -2.090 1.00 0.00 H +HETATM 396 HJ8 UNL 1 11.123 8.818 -2.661 1.00 0.00 H +HETATM 397 HJ9 UNL 1 10.908 8.403 -4.369 1.00 0.00 H +HETATM 398 HK0 UNL 1 8.574 8.121 -3.685 1.00 0.00 H +HETATM 399 HK1 UNL 1 8.223 0.093 -0.915 1.00 0.00 H +HETATM 400 HK2 UNL 1 6.802 -0.900 -1.207 1.00 0.00 H +HETATM 401 HK3 UNL 1 8.329 -1.524 -2.890 1.00 0.00 H +HETATM 402 HK4 UNL 1 7.039 -0.625 -3.668 1.00 0.00 H +HETATM 403 HK5 UNL 1 9.142 -0.020 -4.665 1.00 0.00 H +HETATM 404 HK6 UNL 1 8.513 1.377 -3.828 1.00 0.00 H +HETATM 405 HK7 UNL 1 10.043 0.532 -1.799 1.00 0.00 H +HETATM 406 HK8 UNL 1 10.817 -0.466 -3.020 1.00 0.00 H +HETATM 407 HK9 UNL 1 10.529 2.590 -3.101 1.00 0.00 H +HETATM 408 HL0 UNL 1 11.944 1.708 -2.512 1.00 0.00 H +HETATM 409 HL1 UNL 1 12.603 3.421 -4.104 1.00 0.00 H +HETATM 410 HL2 UNL 1 14.129 3.421 -5.899 1.00 0.00 H +HETATM 411 HL3 UNL 1 13.253 2.094 -6.694 1.00 0.00 H +HETATM 412 HL4 UNL 1 11.278 3.606 -7.051 1.00 0.00 H +HETATM 413 HL5 UNL 1 12.747 4.360 -7.728 1.00 0.00 H +HETATM 414 HL6 UNL 1 11.872 5.914 -6.520 1.00 0.00 H +CONECT 1 2 199 +CONECT 2 3 200 201 +CONECT 3 4 202 203 +CONECT 4 5 204 +CONECT 5 6 6 7 +CONECT 7 8 205 206 +CONECT 8 9 207 208 +CONECT 9 10 209 210 +CONECT 10 11 211 212 +CONECT 11 12 213 214 +CONECT 12 13 16 +CONECT 13 14 32 215 +CONECT 14 15 29 216 +CONECT 15 16 18 +CONECT 16 17 17 +CONECT 18 19 217 218 +CONECT 19 20 219 220 +CONECT 20 21 221 222 +CONECT 21 22 223 224 +CONECT 22 23 225 226 +CONECT 23 24 24 25 +CONECT 25 26 227 +CONECT 26 27 228 229 +CONECT 27 28 230 231 +CONECT 28 232 +CONECT 29 30 114 +CONECT 30 31 31 32 +CONECT 32 33 +CONECT 33 34 233 234 +CONECT 34 35 39 +CONECT 35 36 36 37 +CONECT 37 38 66 +CONECT 38 39 54 235 +CONECT 39 40 236 +CONECT 40 41 52 +CONECT 41 42 237 238 +CONECT 42 43 239 240 +CONECT 43 44 241 242 +CONECT 44 45 243 244 +CONECT 45 46 245 246 +CONECT 46 47 47 48 +CONECT 48 49 247 +CONECT 49 50 248 249 +CONECT 50 51 250 251 +CONECT 51 252 +CONECT 52 53 53 54 +CONECT 54 55 +CONECT 55 56 253 254 +CONECT 56 57 255 256 +CONECT 57 58 257 258 +CONECT 58 59 259 260 +CONECT 59 60 261 262 +CONECT 60 61 61 62 +CONECT 62 63 263 +CONECT 63 64 264 265 +CONECT 64 65 266 267 +CONECT 65 268 +CONECT 66 67 269 270 +CONECT 67 68 72 +CONECT 68 69 69 70 +CONECT 70 71 99 +CONECT 71 72 87 271 +CONECT 72 73 272 +CONECT 73 74 85 +CONECT 74 75 273 274 +CONECT 75 76 275 276 +CONECT 76 77 277 278 +CONECT 77 78 279 280 +CONECT 78 79 281 282 +CONECT 79 80 80 81 +CONECT 81 82 283 +CONECT 82 83 284 285 +CONECT 83 84 286 287 +CONECT 84 288 +CONECT 85 86 86 87 +CONECT 87 88 +CONECT 88 89 289 290 +CONECT 89 90 291 292 +CONECT 90 91 293 294 +CONECT 91 92 295 296 +CONECT 92 93 297 298 +CONECT 93 94 94 95 +CONECT 95 96 299 +CONECT 96 97 300 301 +CONECT 97 98 302 303 +CONECT 98 304 +CONECT 99 100 305 306 +CONECT 100 101 172 +CONECT 101 102 102 103 +CONECT 103 104 171 +CONECT 104 105 307 308 +CONECT 105 106 144 +CONECT 106 107 107 108 +CONECT 108 109 143 +CONECT 109 110 309 310 +CONECT 110 111 116 +CONECT 111 112 112 113 +CONECT 113 114 115 +CONECT 114 311 312 +CONECT 115 116 120 313 +CONECT 116 117 314 +CONECT 117 118 132 +CONECT 118 119 119 120 +CONECT 120 121 +CONECT 121 122 315 316 +CONECT 122 123 317 318 +CONECT 123 124 319 320 +CONECT 124 125 321 322 +CONECT 125 126 323 324 +CONECT 126 127 127 128 +CONECT 128 129 325 +CONECT 129 130 326 327 +CONECT 130 131 328 329 +CONECT 131 330 +CONECT 132 133 331 332 +CONECT 133 134 333 334 +CONECT 134 135 335 336 +CONECT 135 136 337 338 +CONECT 136 137 339 340 +CONECT 137 138 138 139 +CONECT 139 140 341 +CONECT 140 141 342 343 +CONECT 141 142 344 345 +CONECT 142 346 +CONECT 143 144 148 347 +CONECT 144 145 348 +CONECT 145 146 160 +CONECT 146 147 147 148 +CONECT 148 149 +CONECT 149 150 349 350 +CONECT 150 151 351 352 +CONECT 151 152 353 354 +CONECT 152 153 355 356 +CONECT 153 154 357 358 +CONECT 154 155 155 156 +CONECT 156 157 359 +CONECT 157 158 360 361 +CONECT 158 159 362 363 +CONECT 159 364 +CONECT 160 161 365 366 +CONECT 161 162 367 368 +CONECT 162 163 369 370 +CONECT 163 164 371 372 +CONECT 164 165 373 374 +CONECT 165 166 166 167 +CONECT 167 168 375 +CONECT 168 169 376 377 +CONECT 169 170 378 379 +CONECT 170 380 +CONECT 171 172 187 381 +CONECT 172 173 382 +CONECT 173 174 185 +CONECT 174 175 383 384 +CONECT 175 176 385 386 +CONECT 176 177 387 388 +CONECT 177 178 389 390 +CONECT 178 179 391 392 +CONECT 179 180 180 181 +CONECT 181 182 393 +CONECT 182 183 394 395 +CONECT 183 184 396 397 +CONECT 184 398 +CONECT 185 186 186 187 +CONECT 187 188 +CONECT 188 189 399 400 +CONECT 189 190 401 402 +CONECT 190 191 403 404 +CONECT 191 192 405 406 +CONECT 192 193 407 408 +CONECT 193 194 194 195 +CONECT 195 196 409 +CONECT 196 197 410 411 +CONECT 197 198 412 413 +CONECT 198 414 +END diff --git a/structures_3d/QCTDGDJRWVIEPI-UHFFFAOYSA-N.sdf b/structures_3d/QCTDGDJRWVIEPI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..379ebb88ed24d80e7be811f0bea40f5223d4ca16 --- /dev/null +++ b/structures_3d/QCTDGDJRWVIEPI-UHFFFAOYSA-N.sdf @@ -0,0 +1,845 @@ + + RDKit 3D + +414426 0 0 0 0 0 0 0 0999 V2000 + -12.3516 -4.0498 7.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3209 -4.9386 7.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2675 -4.9542 5.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9218 -3.6743 5.1264 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6696 -3.1301 5.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8031 -3.6939 5.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4586 -1.8181 4.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2552 -1.0495 5.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6852 -0.0638 4.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2908 0.4156 4.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2092 -0.6735 4.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0801 -1.3781 3.2222 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9533 -1.1751 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7200 -2.5187 1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8625 -3.3224 2.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5652 -2.6768 3.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4394 -3.1969 3.7167 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7969 -4.7757 2.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9578 -5.4203 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2086 -6.2857 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3543 -6.8762 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5270 -7.8676 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8279 -7.1336 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3423 -6.4434 -1.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3140 -7.2001 0.5489 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2822 -6.2103 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0642 -6.7210 2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8240 -7.8918 1.9114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5699 -2.1960 0.2873 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7606 -0.8369 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5333 -0.2456 -0.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1699 -0.2428 1.2849 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0921 1.1387 1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6976 2.1655 0.7273 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4957 2.8566 0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5318 2.4543 1.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5401 3.9972 0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7930 4.0166 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3745 2.5994 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7822 2.7966 -0.2714 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7509 2.1126 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8777 1.4393 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8930 0.7078 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8364 1.6374 -2.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3723 1.9388 -3.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0811 3.1354 -4.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7847 3.9143 -3.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8730 3.2702 -5.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3518 4.3955 -6.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8726 4.5405 -6.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3519 5.2479 -5.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0236 4.1496 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1075 4.6014 0.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8384 4.8703 -0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7344 6.2998 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7468 7.1756 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6148 7.2032 -2.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1802 6.0017 -3.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6790 5.7444 -2.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5516 6.8426 -3.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1286 7.7217 -4.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8738 6.7491 -3.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8395 7.7226 -3.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6460 9.0976 -2.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5948 10.0340 -3.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4465 4.8770 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1228 4.5803 0.1846 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9445 4.3923 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8703 4.2669 -1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1312 4.4124 0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8854 4.5524 1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3412 4.7366 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1493 6.0254 2.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0194 6.2218 3.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3697 7.6704 3.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8767 8.5172 2.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9893 10.0291 2.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8600 10.4098 3.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0965 10.4579 5.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9358 9.4684 5.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5259 11.6793 5.3359 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8227 11.8800 6.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7743 12.0052 7.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6943 13.0747 7.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3925 6.4252 2.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5451 7.2231 3.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4373 5.7424 2.0506 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7560 5.7242 2.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3773 7.1147 2.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3779 8.0296 1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3354 9.5245 2.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9727 9.9801 2.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8993 11.4768 2.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7700 12.2687 2.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7140 11.8751 3.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4910 13.2661 3.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3522 13.7427 4.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8892 15.0095 5.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4244 4.3120 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9597 2.9846 -0.6766 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2077 2.1424 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0054 2.3891 1.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7366 0.9644 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9686 -0.1816 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3512 -1.4000 0.2562 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9678 -1.5619 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1812 -0.6746 0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6299 -2.8965 0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3365 -3.3987 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2810 -3.3008 -0.5264 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6869 -2.2729 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6744 -1.3245 0.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7618 -2.6046 -1.3431 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8509 -3.1143 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1644 -3.4918 -2.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0330 -4.2434 -1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7152 -5.4822 -1.2251 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8648 -5.6582 -2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6028 -6.6306 -1.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0245 -4.5431 -2.8228 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1947 -4.2941 -3.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0581 -4.7522 -5.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2279 -6.2592 -5.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9297 -7.0522 -5.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1735 -8.5493 -4.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3043 -9.2766 -6.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6399 -8.7586 -7.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0082 -10.6213 -6.1784 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0298 -11.4884 -7.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4493 -11.7819 -7.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4026 -12.5932 -8.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1483 -6.5990 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3005 -7.7947 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3955 -7.4815 -2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7518 -8.6720 -3.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3525 -9.8681 -2.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7234 -10.9841 -3.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4955 -10.9540 -4.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3173 -12.0624 -2.8983 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6550 -13.2497 -3.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8615 -13.0861 -4.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1807 -14.3408 -5.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8399 -3.6872 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9906 -2.6797 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5063 -3.1366 1.5751 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1653 -4.4780 1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7889 -5.3075 2.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0131 -4.7296 0.9778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5716 -6.0880 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1777 -6.8269 2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3376 -6.0133 3.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8989 -6.8050 4.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9858 -7.6271 5.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1997 -6.8269 5.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2220 -5.6048 5.5336 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2928 -7.6226 5.7079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5984 -7.0589 6.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6498 -6.4696 7.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3209 -7.4879 8.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6455 -2.5933 2.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9959 -2.7644 1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1704 -2.2485 2.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3785 -2.9667 3.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6198 -4.4610 3.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9303 -5.1403 4.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6199 -4.6823 6.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5827 -6.3484 4.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8581 -7.2428 5.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8404 -6.6661 6.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2225 -5.7794 7.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1316 1.0869 -1.4614 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.6793 2.5220 -1.8378 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.9292 3.2291 -2.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0569 4.5540 -2.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4896 4.6828 -4.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1702 3.8685 -5.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1767 4.6119 -6.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6040 4.7190 -5.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8335 5.8166 -4.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9627 6.5974 -4.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1250 5.8562 -4.0311 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5577 6.7756 -2.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5026 8.2423 -3.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1899 8.7835 -3.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0260 2.3949 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1969 2.7509 -1.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5770 1.1056 -1.6255 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4061 -0.0833 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8956 -0.5252 -2.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9346 0.3834 -3.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2453 0.4561 -2.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1046 1.6635 -3.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6808 1.6563 -4.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3798 0.8527 -5.4958 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5932 2.6730 -4.7892 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1400 2.9980 -6.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2623 4.0206 -6.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0611 5.1459 -5.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2298 -4.0051 8.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5556 -5.9482 7.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3661 -4.6257 7.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5297 -5.6957 5.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2492 -5.2284 5.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6777 -3.0394 4.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3599 -1.1986 4.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2943 -2.0788 3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4764 -1.7621 5.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5428 -0.5320 6.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6376 -0.5168 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3552 0.8051 4.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9928 1.2341 3.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3292 0.8517 5.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2444 -0.2087 4.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3930 -1.4066 5.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0479 -0.8874 2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8052 -2.9792 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8239 -5.0578 2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5513 -5.1639 2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0155 -4.6719 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0855 -6.0556 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0764 -5.6575 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1870 -7.0779 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4265 -7.3865 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5325 -6.0526 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5709 -8.3345 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4106 -8.6684 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6948 -7.5605 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7336 -5.2990 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9803 -5.9920 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7581 -5.9477 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3858 -6.9871 3.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7981 -8.0091 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4327 1.2008 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0710 1.4362 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6411 4.2512 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1354 1.9409 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1671 2.8682 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2214 1.3597 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3980 2.1856 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4321 0.7046 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5177 0.1041 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3848 0.0088 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0070 2.5600 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8207 1.1382 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3014 2.1486 -3.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5537 1.0617 -4.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1305 2.7197 -5.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8788 5.3122 -5.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0028 4.2171 -7.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3624 3.5618 -6.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1887 5.1034 -7.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.0777 4.7292 -4.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7210 6.6123 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8606 6.5065 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7772 6.9544 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5672 8.2072 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5617 7.3278 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1278 8.1080 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9859 6.1716 -4.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6290 5.0992 -2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9329 4.8188 -3.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9236 5.6035 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2272 5.8281 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7633 7.8073 -4.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8422 7.3436 -3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7748 9.0275 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6463 9.5032 -3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3896 10.1698 -4.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4103 4.8673 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7052 5.9019 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1732 3.6638 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0612 3.9713 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8301 5.6665 3.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8817 5.7490 2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1606 7.6217 4.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5100 8.1742 3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2149 8.3893 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8652 8.1417 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9756 10.4425 2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4236 10.4893 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7240 9.7368 3.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2785 11.4075 3.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9117 12.5001 4.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2368 12.7971 6.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1305 11.0477 6.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2223 12.1734 8.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3587 11.0820 7.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1958 13.9217 7.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6642 5.2087 3.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4429 5.1262 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8401 7.5991 3.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4127 6.9951 3.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2793 7.8211 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5366 7.8118 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1246 9.7585 2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5864 10.0943 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7471 9.5048 3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1946 9.7009 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1008 11.1719 3.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4254 13.4006 3.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7104 13.8895 2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2958 13.0460 5.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3996 13.8461 4.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6073 15.3811 5.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1338 4.9790 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2805 4.6634 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5993 -0.0018 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0468 -0.3216 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4306 -4.4398 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0376 -2.8559 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5623 -3.6891 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3584 -3.8015 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7671 -2.8934 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8397 -4.4395 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3935 -3.2173 -3.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0688 -4.7830 -3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1094 -4.4120 -5.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8619 -4.2672 -5.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6057 -6.4323 -6.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0146 -6.6403 -4.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2686 -6.8648 -6.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3865 -6.7050 -4.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3246 -8.9819 -4.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0799 -8.7516 -4.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7210 -11.0092 -5.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4367 -11.0491 -8.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5285 -12.4324 -7.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0269 -12.3192 -7.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9935 -10.8435 -8.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3440 -11.9809 -9.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 -6.2449 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9324 -6.9567 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5592 -8.2323 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6546 -8.5676 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0476 -6.6758 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2945 -7.1212 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4672 -8.3258 -4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8546 -8.9990 -3.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2454 -9.5667 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6266 -10.2834 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2376 -12.1584 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7729 -13.5583 -4.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8717 -14.0483 -2.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6827 -12.3524 -5.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7443 -12.7613 -4.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4492 -14.5610 -5.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9380 -4.0991 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7868 -2.7317 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3761 -6.6358 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7257 -6.0720 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0890 -7.1774 2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6167 -7.7380 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8972 -5.1294 3.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4344 -5.6512 2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0892 -7.4912 4.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4523 -6.1073 5.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5662 -8.0943 5.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3032 -8.4411 4.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2291 -8.6290 5.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8390 -6.2992 5.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3115 -7.8890 5.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6589 -6.1195 7.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9504 -5.6396 7.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4334 -7.7990 8.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4553 -1.5424 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6823 -3.1183 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1613 -3.8115 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9893 -2.2009 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0291 -1.1741 2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0887 -2.3343 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5277 -2.7888 4.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2478 -2.5201 4.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4494 -4.6345 2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7336 -4.9586 3.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6327 -6.7451 3.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8977 -7.4979 6.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2965 -8.1436 5.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2673 -7.4825 7.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6645 -6.1386 6.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6981 -5.1269 7.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6692 0.3118 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0498 2.5406 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5407 5.2499 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1090 4.8378 -2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4371 4.3930 -4.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4616 5.7414 -4.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6015 2.9293 -4.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3659 3.5468 -5.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2428 4.0733 -7.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7953 5.6041 -6.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2579 4.9696 -6.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9525 3.7591 -5.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8313 5.3092 -4.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5922 6.4818 -2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9326 6.5560 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1227 8.8176 -2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9081 8.4028 -4.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5737 8.1206 -3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2231 0.0931 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8020 -0.8998 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3289 -1.5245 -2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0389 -0.6247 -3.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1420 -0.0197 -4.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5133 1.3768 -3.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0434 0.5323 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8167 -0.4657 -3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5291 2.5896 -3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9440 1.7077 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6032 3.4209 -4.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1287 3.4206 -5.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2532 2.0938 -6.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2780 3.6056 -7.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7468 4.3605 -7.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8720 5.9145 -6.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 15 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 14 29 1 0 + 29 30 1 0 + 30 31 2 0 + 30 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 2 0 + 35 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 2 0 + 46 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 40 52 1 0 + 52 53 2 0 + 52 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 2 0 + 60 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 37 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 2 0 + 68 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 2 0 + 79 81 1 0 + 81 82 1 0 + 82 83 1 0 + 83 84 1 0 + 73 85 1 0 + 85 86 2 0 + 85 87 1 0 + 87 88 1 0 + 88 89 1 0 + 89 90 1 0 + 90 91 1 0 + 91 92 1 0 + 92 93 1 0 + 93 94 2 0 + 93 95 1 0 + 95 96 1 0 + 96 97 1 0 + 97 98 1 0 + 70 99 1 0 + 99100 1 0 +100101 1 0 +101102 2 0 +101103 1 0 +103104 1 0 +104105 1 0 +105106 1 0 +106107 2 0 +106108 1 0 +108109 1 0 +109110 1 0 +110111 1 0 +111112 2 0 +111113 1 0 +113114 1 0 +113115 1 0 +115116 1 0 +116117 1 0 +117118 1 0 +118119 2 0 +118120 1 0 +120121 1 0 +121122 1 0 +122123 1 0 +123124 1 0 +124125 1 0 +125126 1 0 +126127 2 0 +126128 1 0 +128129 1 0 +129130 1 0 +130131 1 0 +117132 1 0 +132133 1 0 +133134 1 0 +134135 1 0 +135136 1 0 +136137 1 0 +137138 2 0 +137139 1 0 +139140 1 0 +140141 1 0 +141142 1 0 +108143 1 0 +143144 1 0 +144145 1 0 +145146 1 0 +146147 2 0 +146148 1 0 +148149 1 0 +149150 1 0 +150151 1 0 +151152 1 0 +152153 1 0 +153154 1 0 +154155 2 0 +154156 1 0 +156157 1 0 +157158 1 0 +158159 1 0 +145160 1 0 +160161 1 0 +161162 1 0 +162163 1 0 +163164 1 0 +164165 1 0 +165166 2 0 +165167 1 0 +167168 1 0 +168169 1 0 +169170 1 0 +103171 1 0 +171172 1 0 +172173 1 0 +173174 1 0 +174175 1 0 +175176 1 0 +176177 1 0 +177178 1 0 +178179 1 0 +179180 2 0 +179181 1 0 +181182 1 0 +182183 1 0 +183184 1 0 +173185 1 0 +185186 2 0 +185187 1 0 +187188 1 0 +188189 1 0 +189190 1 0 +190191 1 0 +191192 1 0 +192193 1 0 +193194 2 0 +193195 1 0 +195196 1 0 +196197 1 0 +197198 1 0 + 16 12 1 0 +114 29 1 0 +120115 1 0 +148143 1 0 +187171 1 0 + 32 13 1 0 + 39 34 1 0 + 72 67 1 0 +172100 1 0 + 54 38 1 0 + 87 71 1 0 +144105 1 0 +116110 1 0 + 1199 1 0 + 2200 1 0 + 2201 1 0 + 3202 1 0 + 3203 1 0 + 4204 1 0 + 7205 1 0 + 7206 1 0 + 8207 1 0 + 8208 1 0 + 9209 1 0 + 9210 1 0 + 10211 1 0 + 10212 1 0 + 11213 1 0 + 11214 1 0 + 13215 1 0 + 14216 1 0 + 18217 1 0 + 18218 1 0 + 19219 1 0 + 19220 1 0 + 20221 1 0 + 20222 1 0 + 21223 1 0 + 21224 1 0 + 22225 1 0 + 22226 1 0 + 25227 1 0 + 26228 1 0 + 26229 1 0 + 27230 1 0 + 27231 1 0 + 28232 1 0 + 33233 1 0 + 33234 1 0 + 38235 1 0 + 39236 1 0 + 41237 1 0 + 41238 1 0 + 42239 1 0 + 42240 1 0 + 43241 1 0 + 43242 1 0 + 44243 1 0 + 44244 1 0 + 45245 1 0 + 45246 1 0 + 48247 1 0 + 49248 1 0 + 49249 1 0 + 50250 1 0 + 50251 1 0 + 51252 1 0 + 55253 1 0 + 55254 1 0 + 56255 1 0 + 56256 1 0 + 57257 1 0 + 57258 1 0 + 58259 1 0 + 58260 1 0 + 59261 1 0 + 59262 1 0 + 62263 1 0 + 63264 1 0 + 63265 1 0 + 64266 1 0 + 64267 1 0 + 65268 1 0 + 66269 1 0 + 66270 1 0 + 71271 1 0 + 72272 1 0 + 74273 1 0 + 74274 1 0 + 75275 1 0 + 75276 1 0 + 76277 1 0 + 76278 1 0 + 77279 1 0 + 77280 1 0 + 78281 1 0 + 78282 1 0 + 81283 1 0 + 82284 1 0 + 82285 1 0 + 83286 1 0 + 83287 1 0 + 84288 1 0 + 88289 1 0 + 88290 1 0 + 89291 1 0 + 89292 1 0 + 90293 1 0 + 90294 1 0 + 91295 1 0 + 91296 1 0 + 92297 1 0 + 92298 1 0 + 95299 1 0 + 96300 1 0 + 96301 1 0 + 97302 1 0 + 97303 1 0 + 98304 1 0 + 99305 1 0 + 99306 1 0 +104307 1 0 +104308 1 0 +109309 1 0 +109310 1 0 +114311 1 0 +114312 1 0 +115313 1 0 +116314 1 0 +121315 1 0 +121316 1 0 +122317 1 0 +122318 1 0 +123319 1 0 +123320 1 0 +124321 1 0 +124322 1 0 +125323 1 0 +125324 1 0 +128325 1 0 +129326 1 0 +129327 1 0 +130328 1 0 +130329 1 0 +131330 1 0 +132331 1 0 +132332 1 0 +133333 1 0 +133334 1 0 +134335 1 0 +134336 1 0 +135337 1 0 +135338 1 0 +136339 1 0 +136340 1 0 +139341 1 0 +140342 1 0 +140343 1 0 +141344 1 0 +141345 1 0 +142346 1 0 +143347 1 0 +144348 1 0 +149349 1 0 +149350 1 0 +150351 1 0 +150352 1 0 +151353 1 0 +151354 1 0 +152355 1 0 +152356 1 0 +153357 1 0 +153358 1 0 +156359 1 0 +157360 1 0 +157361 1 0 +158362 1 0 +158363 1 0 +159364 1 0 +160365 1 0 +160366 1 0 +161367 1 0 +161368 1 0 +162369 1 0 +162370 1 0 +163371 1 0 +163372 1 0 +164373 1 0 +164374 1 0 +167375 1 0 +168376 1 0 +168377 1 0 +169378 1 0 +169379 1 0 +170380 1 0 +171381 1 6 +172382 1 6 +174383 1 0 +174384 1 0 +175385 1 0 +175386 1 0 +176387 1 0 +176388 1 0 +177389 1 0 +177390 1 0 +178391 1 0 +178392 1 0 +181393 1 0 +182394 1 0 +182395 1 0 +183396 1 0 +183397 1 0 +184398 1 0 +188399 1 0 +188400 1 0 +189401 1 0 +189402 1 0 +190403 1 0 +190404 1 0 +191405 1 0 +191406 1 0 +192407 1 0 +192408 1 0 +195409 1 0 +196410 1 0 +196411 1 0 +197412 1 0 +197413 1 0 +198414 1 0 +M END diff --git a/structures_3d/QCTDGDJRWVIEPI-UHFFFAOYSA-N.xyz b/structures_3d/QCTDGDJRWVIEPI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6a4e687009320f96e43ba334591cf1e02c20cb8d --- /dev/null +++ b/structures_3d/QCTDGDJRWVIEPI-UHFFFAOYSA-N.xyz @@ -0,0 +1,416 @@ +414 + +O -12.351640 -4.049773 7.695687 +C -11.320898 -4.938553 7.234076 +C -11.267522 -4.954234 5.704171 +N -10.921845 -3.674315 5.126416 +C -9.669621 -3.130149 5.322888 +O -8.803111 -3.693950 5.985304 +C -9.458571 -1.818064 4.591709 +C -8.255192 -1.049519 5.127235 +C -7.685155 -0.063783 4.109697 +C -6.290845 0.415584 4.514823 +C -5.209165 -0.673536 4.496672 +N -5.080109 -1.378069 3.222159 +C -3.953350 -1.175101 2.363444 +C -3.720016 -2.518719 1.679568 +N -4.862456 -3.322427 2.024121 +C -5.565176 -2.676779 3.045680 +O -6.439448 -3.196927 3.716683 +C -4.796938 -4.775713 2.022207 +C -4.957800 -5.420282 0.641700 +C -6.208587 -6.285666 0.538374 +C -6.354345 -6.876228 -0.869098 +C -7.527020 -7.867556 -0.955916 +C -8.827877 -7.133602 -0.732217 +O -9.342270 -6.443388 -1.613347 +N -9.314049 -7.200142 0.548918 +C -10.282171 -6.210273 1.009579 +C -11.064155 -6.720978 2.229167 +O -11.824007 -7.891812 1.911431 +N -3.569946 -2.196022 0.287307 +C -3.760630 -0.836933 0.084104 +O -3.533343 -0.245607 -0.973899 +N -4.169870 -0.242815 1.284862 +C -4.092136 1.138738 1.635318 +N -3.697589 2.165464 0.727291 +C -2.495734 2.856580 0.852215 +O -1.531844 2.454345 1.493270 +N -2.540142 3.997208 0.057359 +C -3.792959 4.016586 -0.673953 +C -4.374488 2.599367 -0.461915 +N -5.782195 2.796600 -0.271368 +C -6.750915 2.112648 -1.124140 +C -7.877717 1.439275 -0.331215 +C -8.892972 0.707785 -1.224555 +C -9.836448 1.637448 -2.009865 +C -9.372318 1.938765 -3.435003 +C -10.081061 3.135359 -4.046307 +O -10.784652 3.914289 -3.386431 +N -9.873000 3.270184 -5.393967 +C -10.351801 4.395484 -6.180102 +C -11.872639 4.540524 -6.190273 +O -12.351949 5.247929 -5.060154 +C -6.023569 4.149637 0.059276 +O -7.107498 4.601399 0.378596 +N -4.838447 4.870271 -0.138301 +C -4.734398 6.299755 0.004614 +C -5.746759 7.175574 -0.754614 +C -5.614755 7.203216 -2.282110 +C -6.180187 6.001739 -3.054454 +C -7.679005 5.744384 -2.871348 +C -8.551644 6.842617 -3.443513 +O -8.128608 7.721707 -4.186146 +N -9.873780 6.749135 -3.066297 +C -10.839457 7.722600 -3.533380 +C -10.645991 9.097608 -2.887013 +O -11.594773 10.034047 -3.381914 +C -1.446453 4.876976 -0.288842 +N -0.122811 4.580339 0.184579 +C 0.944531 4.392272 -0.678297 +O 0.870293 4.266865 -1.892516 +N 2.131206 4.412355 0.035444 +C 1.885430 4.552429 1.452067 +C 0.341155 4.736575 1.546849 +N 0.149298 6.025356 2.160030 +C -1.019439 6.221778 3.021190 +C -1.369696 7.670427 3.385992 +C -1.876652 8.517179 2.223694 +C -1.989262 10.029094 2.537225 +C -2.860037 10.409783 3.737126 +C -2.096531 10.457856 5.040251 +O -1.935829 9.468433 5.761934 +N -1.525874 11.679348 5.335930 +C -0.822715 11.879964 6.596385 +C -1.774309 12.005188 7.789043 +O -2.694344 13.074715 7.597936 +C 1.392528 6.425159 2.684529 +O 1.545124 7.223104 3.598381 +N 2.437349 5.742373 2.050572 +C 3.756009 5.724168 2.673200 +C 4.377305 7.114747 2.907404 +C 4.377878 8.029606 1.673878 +C 4.335399 9.524453 2.026813 +C 2.972715 9.980097 2.544970 +C 2.899323 11.476824 2.743533 +O 3.770032 12.268700 2.412310 +N 1.714045 11.875073 3.336299 +C 1.490976 13.266059 3.673204 +C 2.352189 13.742731 4.846584 +O 1.889201 15.009490 5.310683 +C 3.424426 4.311992 -0.583058 +N 3.959651 2.984565 -0.676583 +C 4.207684 2.142425 0.396355 +O 4.005436 2.389076 1.584479 +N 4.736639 0.964363 -0.084768 +C 4.968618 -0.181604 0.752123 +N 4.351204 -1.400003 0.256245 +C 2.967828 -1.561939 0.313982 +O 2.181194 -0.674621 0.624000 +N 2.629946 -2.896544 0.047879 +C 1.336474 -3.398657 0.461403 +N 0.280986 -3.300751 -0.526388 +C -0.686901 -2.272862 -0.457162 +O -0.674401 -1.324454 0.321742 +N -1.761799 -2.604630 -1.343145 +C -2.850904 -3.114321 -0.546396 +C -1.164392 -3.491789 -2.335200 +C -0.033041 -4.243415 -1.574114 +N -0.715150 -5.482183 -1.225095 +C -1.864818 -5.658235 -2.015043 +O -2.602764 -6.630573 -1.984477 +N -2.024482 -4.543091 -2.822818 +C -3.194717 -4.294139 -3.664101 +C -3.058138 -4.752176 -5.112237 +C -3.227851 -6.259210 -5.331823 +C -1.929709 -7.052206 -5.148335 +C -2.173522 -8.549260 -4.973265 +C -2.304271 -9.276637 -6.293651 +O -2.639887 -8.758580 -7.348821 +N -2.008206 -10.621255 -6.178375 +C -2.029759 -11.488400 -7.327094 +C -3.449295 -11.781875 -7.824548 +O -3.402622 -12.593176 -8.992509 +C -0.148264 -6.598965 -0.514069 +C 0.300472 -7.794665 -1.367980 +C 1.395527 -7.481505 -2.386403 +C 1.751761 -8.671992 -3.286358 +C 2.352546 -9.868107 -2.556400 +C 2.723445 -10.984094 -3.516179 +O 2.495542 -10.953965 -4.710909 +N 3.317291 -12.062438 -2.898337 +C 3.654986 -13.249729 -3.645278 +C 4.861473 -13.086137 -4.582866 +O 5.180657 -14.340789 -5.188630 +C 3.839923 -3.687226 -0.003458 +C 4.990566 -2.679659 0.299793 +N 5.506271 -3.136632 1.575131 +C 5.165316 -4.478040 1.726358 +O 5.788912 -5.307521 2.370085 +N 4.013128 -4.729637 0.977843 +C 3.571629 -6.088021 0.774333 +C 3.177662 -6.826940 2.062601 +C 2.337632 -6.013313 3.063579 +C 1.898925 -6.805010 4.305558 +C 2.985841 -7.627062 5.002400 +C 4.199679 -6.826896 5.422028 +O 4.221971 -5.604752 5.533646 +N 5.292829 -7.622625 5.707861 +C 6.598424 -7.058868 6.026786 +C 6.649795 -6.469558 7.439399 +O 6.320925 -7.487946 8.380441 +C 6.645500 -2.593293 2.286653 +C 7.995934 -2.764417 1.587360 +C 9.170389 -2.248538 2.439670 +C 9.378478 -2.966652 3.774621 +C 9.619828 -4.461049 3.613504 +C 9.930264 -5.140321 4.938054 +O 9.619948 -4.682335 6.034495 +N 10.582694 -6.348420 4.790011 +C 10.858143 -7.242776 5.913070 +C 11.840353 -6.666060 6.940956 +O 11.222502 -5.779371 7.856938 +C 5.131633 1.086914 -1.461412 +C 4.679253 2.522006 -1.837799 +N 5.929220 3.229088 -2.064391 +C 6.056928 4.554007 -2.654510 +C 5.489589 4.682829 -4.072453 +C 6.170249 3.868550 -5.171555 +C 7.176719 4.611860 -6.046570 +C 8.603991 4.718962 -5.532404 +C 8.833550 5.816556 -4.522341 +O 7.962655 6.597421 -4.147706 +N 10.125001 5.856246 -4.031114 +C 10.557673 6.775630 -2.970683 +C 10.502635 8.242323 -3.356302 +O 9.189913 8.783454 -3.291810 +C 7.026029 2.394901 -1.843806 +O 8.196907 2.750919 -1.875197 +N 6.576969 1.105639 -1.625529 +C 7.406078 -0.083267 -1.612622 +C 7.895622 -0.525179 -2.995857 +C 8.934556 0.383423 -3.661141 +C 10.245292 0.456122 -2.874742 +C 11.104565 1.663519 -3.215386 +C 11.680817 1.656332 -4.612971 +O 11.379761 0.852747 -5.495783 +N 12.593163 2.672996 -4.789151 +C 13.139963 2.997956 -6.090337 +C 12.262330 4.020586 -6.807365 +O 12.061082 5.145930 -5.942825 +H -12.229774 -4.005082 8.664238 +H -11.555628 -5.948207 7.606816 +H -10.366135 -4.625680 7.681366 +H -10.529679 -5.695726 5.383341 +H -12.249173 -5.228380 5.296775 +H -11.677747 -3.039351 4.923832 +H -10.359854 -1.198576 4.630430 +H -9.294297 -2.078819 3.535860 +H -7.476396 -1.762111 5.411441 +H -8.542817 -0.532012 6.054418 +H -7.637570 -0.516764 3.116030 +H -8.355229 0.805064 4.037186 +H -5.992845 1.234093 3.844360 +H -6.329232 0.851683 5.523330 +H -4.244355 -0.208711 4.745732 +H -5.393032 -1.406602 5.289534 +H -3.047870 -0.887366 2.915756 +H -2.805246 -2.979168 2.117362 +H -3.823894 -5.057790 2.459416 +H -5.551333 -5.163938 2.718788 +H -5.015469 -4.671895 -0.145500 +H -4.085543 -6.055630 0.456360 +H -7.076383 -5.657527 0.763277 +H -6.187036 -7.077853 1.290650 +H -5.426546 -7.386519 -1.168899 +H -6.532537 -6.052606 -1.568611 +H -7.570925 -8.334473 -1.949059 +H -7.410643 -8.668365 -0.217663 +H -8.694833 -7.560513 1.258948 +H -9.733644 -5.299006 1.267099 +H -10.980314 -5.991986 0.191662 +H -11.758082 -5.947695 2.582189 +H -10.385827 -6.987146 3.050317 +H -11.798104 -8.009101 0.941017 +H -3.432665 1.200828 2.513584 +H -5.070970 1.436213 2.007614 +H -3.641112 4.251215 -1.728673 +H -4.135421 1.940947 -1.291636 +H -7.167140 2.868190 -1.801647 +H -6.221390 1.359680 -1.727142 +H -8.398043 2.185593 0.290217 +H -7.432123 0.704590 0.352586 +H -9.517657 0.104067 -0.562067 +H -8.384766 0.008809 -1.908549 +H -10.007006 2.559953 -1.446564 +H -10.820716 1.138198 -2.084572 +H -8.301390 2.148584 -3.472477 +H -9.553707 1.061682 -4.081312 +H -9.130513 2.719735 -5.809337 +H -9.878819 5.312238 -5.802524 +H -10.002797 4.217065 -7.199904 +H -12.362415 3.561757 -6.233482 +H -12.188689 5.103427 -7.070513 +H -12.077745 4.729230 -4.269016 +H -3.720960 6.612326 -0.269086 +H -4.860557 6.506492 1.073890 +H -6.777213 6.954426 -0.455331 +H -5.567228 8.207228 -0.419262 +H -4.561693 7.327815 -2.554345 +H -6.127843 8.107992 -2.639402 +H -5.985911 6.171619 -4.123169 +H -5.629029 5.099224 -2.784008 +H -7.932857 4.818841 -3.393673 +H -7.923593 5.603542 -1.820122 +H -10.227243 5.828121 -2.805411 +H -10.763330 7.807342 -4.624387 +H -11.842189 7.343584 -3.308040 +H -10.774839 9.027453 -1.798767 +H -9.646256 9.503183 -3.070501 +H -11.389580 10.169794 -4.330889 +H -1.410274 4.867334 -1.381327 +H -1.705240 5.901935 -0.000473 +H 2.173217 3.663796 2.011309 +H -0.061226 3.971273 2.214998 +H -0.830131 5.666493 3.948199 +H -1.881702 5.749029 2.532340 +H -2.160578 7.621687 4.150097 +H -0.510042 8.174204 3.847753 +H -1.214935 8.389330 1.356704 +H -2.865170 8.141655 1.916508 +H -0.975644 10.442452 2.640220 +H -2.423617 10.489288 1.635793 +H -3.724036 9.736840 3.835555 +H -3.278548 11.407511 3.547557 +H -1.911739 12.500061 4.896093 +H -0.236753 12.797093 6.484064 +H -0.130530 11.047742 6.760233 +H -1.222290 12.173424 8.716964 +H -2.358727 11.082047 7.913379 +H -2.195813 13.921661 7.608768 +H 3.664170 5.208676 3.631840 +H 4.442949 5.126219 2.059657 +H 3.840099 7.599138 3.742772 +H 5.412732 6.995097 3.271159 +H 5.279327 7.821064 1.082135 +H 3.536619 7.811834 1.015511 +H 5.124566 9.758528 2.769602 +H 4.586407 10.094269 1.122825 +H 2.747106 9.504847 3.499312 +H 2.194563 9.700901 1.833462 +H 1.100821 11.171916 3.729022 +H 0.425402 13.400630 3.892495 +H 1.710440 13.889505 2.796612 +H 2.295826 13.045966 5.693229 +H 3.399645 13.846141 4.540445 +H 2.607321 15.381068 5.854917 +H 4.133849 4.978998 -0.089823 +H 3.280517 4.663362 -1.614884 +H 4.599264 -0.001770 1.779590 +H 6.046811 -0.321624 0.802635 +H 1.430598 -4.439847 0.734456 +H 1.037564 -2.855874 1.369900 +H -3.562327 -3.689105 -1.125083 +H -2.358428 -3.801454 0.155901 +H -0.767057 -2.893428 -3.166726 +H 0.839741 -4.439496 -2.197420 +H -3.393526 -3.217253 -3.656500 +H -4.068778 -4.782966 -3.205607 +H -2.109436 -4.412000 -5.550495 +H -3.861854 -4.267210 -5.681347 +H -3.605728 -6.432303 -6.354302 +H -4.014568 -6.640278 -4.656127 +H -1.268599 -6.864830 -6.000357 +H -1.386534 -6.705034 -4.269575 +H -1.324640 -8.981869 -4.428693 +H -3.079901 -8.751590 -4.387721 +H -1.720993 -11.009246 -5.287385 +H -1.436746 -11.049129 -8.136970 +H -1.528547 -12.432391 -7.059060 +H -4.026869 -12.319165 -7.061110 +H -3.993547 -10.843521 -8.052993 +H -3.343952 -11.980914 -9.746644 +H 0.655997 -6.244932 0.117433 +H -0.932375 -6.956738 0.163377 +H -0.559181 -8.232346 -1.889839 +H 0.654626 -8.567557 -0.672197 +H 1.047645 -6.675841 -3.039540 +H 2.294535 -7.121225 -1.885837 +H 2.467224 -8.325823 -4.051838 +H 0.854581 -8.999049 -3.835687 +H 3.245413 -9.566737 -1.999626 +H 1.626617 -10.283396 -1.849469 +H 3.237644 -12.158448 -1.883280 +H 2.772920 -13.558309 -4.219900 +H 3.871703 -14.048348 -2.929047 +H 4.682729 -12.352390 -5.376873 +H 5.744278 -12.761333 -4.021449 +H 4.449219 -14.561012 -5.786911 +H 3.938014 -4.099127 -1.016869 +H 5.786803 -2.731692 -0.452416 +H 4.376139 -6.635831 0.267735 +H 2.725709 -6.071965 0.085291 +H 4.089028 -7.177447 2.554559 +H 2.616712 -7.737999 1.783687 +H 2.897183 -5.129429 3.386416 +H 1.434392 -5.651206 2.565531 +H 1.089185 -7.491195 4.017958 +H 1.452299 -6.107257 5.024113 +H 2.566194 -8.094272 5.899551 +H 3.303193 -8.441080 4.339241 +H 5.229070 -8.628950 5.563377 +H 6.838985 -6.299224 5.276029 +H 7.311476 -7.888957 5.942497 +H 7.658908 -6.119487 7.664592 +H 5.950351 -5.639636 7.565013 +H 5.433414 -7.798970 8.109140 +H 6.455310 -1.542419 2.512059 +H 6.682325 -3.118272 3.250728 +H 8.161276 -3.811472 1.301816 +H 7.989261 -2.200863 0.641480 +H 9.029109 -1.174121 2.629209 +H 10.088658 -2.334263 1.846432 +H 8.527665 -2.788757 4.440354 +H 10.247782 -2.520150 4.273150 +H 10.449360 -4.634483 2.921359 +H 8.733554 -4.958576 3.207202 +H 10.632703 -6.745078 3.861884 +H 9.897728 -7.497863 6.378176 +H 11.296499 -8.143609 5.468021 +H 12.267277 -7.482506 7.532388 +H 12.664482 -6.138638 6.450949 +H 10.698071 -5.126932 7.336754 +H 4.669207 0.311841 -2.080301 +H 4.049821 2.540632 -2.736841 +H 5.540723 5.249881 -1.989532 +H 7.108965 4.837768 -2.638820 +H 4.437066 4.393003 -4.036569 +H 5.461628 5.741439 -4.358884 +H 6.601475 2.929341 -4.793702 +H 5.365891 3.546763 -5.859530 +H 7.242799 4.073311 -7.010426 +H 6.795267 5.604085 -6.322425 +H 9.257928 4.969624 -6.380062 +H 8.952472 3.759068 -5.129352 +H 10.831316 5.309197 -4.511409 +H 11.592222 6.481753 -2.751446 +H 9.932595 6.555985 -2.090135 +H 11.122721 8.817649 -2.660559 +H 10.908065 8.402815 -4.368976 +H 8.573723 8.120561 -3.685128 +H 8.223090 0.093103 -0.914711 +H 6.802010 -0.899800 -1.206765 +H 8.328921 -1.524461 -2.890204 +H 7.038875 -0.624733 -3.668213 +H 9.142046 -0.019683 -4.664778 +H 8.513292 1.376822 -3.827583 +H 10.043391 0.532288 -1.798680 +H 10.816712 -0.465652 -3.019570 +H 10.529053 2.589647 -3.101139 +H 11.944044 1.707699 -2.511577 +H 12.603217 3.420861 -4.104077 +H 14.128723 3.420632 -5.899350 +H 13.253174 2.093825 -6.693741 +H 11.278000 3.605596 -7.050687 +H 12.746797 4.360491 -7.727932 +H 11.871975 5.914482 -6.520122 diff --git a/structures_3d/QDHGQJQZPJPKJK-UHFFFAOYSA-N.pdb b/structures_3d/QDHGQJQZPJPKJK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d4c59c16c1f36b509223f677d18dd0fe3b31184c --- /dev/null +++ b/structures_3d/QDHGQJQZPJPKJK-UHFFFAOYSA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 -1.474 -0.771 1.041 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.300 -1.677 0.133 1.00 0.00 C +HETATM 3 O1 UNL 1 -2.368 -1.653 -1.085 1.00 0.00 O +HETATM 4 O2 UNL 1 -3.036 -2.562 0.837 1.00 0.00 O +HETATM 5 N1 UNL 1 -0.545 0.159 0.336 1.00 0.00 N +HETATM 6 C3 UNL 1 -1.321 1.146 -0.469 1.00 0.00 C +HETATM 7 C4 UNL 1 -0.686 2.534 -0.423 1.00 0.00 C +HETATM 8 O3 UNL 1 0.299 2.888 0.207 1.00 0.00 O +HETATM 9 O4 UNL 1 -1.363 3.424 -1.180 1.00 0.00 O +HETATM 10 C5 UNL 1 0.496 -0.553 -0.487 1.00 0.00 C +HETATM 11 C6 UNL 1 1.267 -1.549 0.377 1.00 0.00 C +HETATM 12 O5 UNL 1 0.889 -2.707 0.556 1.00 0.00 O +HETATM 13 N2 UNL 1 2.395 -1.085 0.992 1.00 0.00 N +HETATM 14 C7 UNL 1 3.153 -0.060 0.524 1.00 0.00 C +HETATM 15 O6 UNL 1 4.320 0.079 0.877 1.00 0.00 O +HETATM 16 N3 UNL 1 2.599 0.734 -0.427 1.00 0.00 N +HETATM 17 C8 UNL 1 1.464 0.439 -1.128 1.00 0.00 C +HETATM 18 O7 UNL 1 1.239 0.979 -2.212 1.00 0.00 O +HETATM 19 H1 UNL 1 -0.917 -1.393 1.748 1.00 0.00 H +HETATM 20 H2 UNL 1 -2.172 -0.181 1.647 1.00 0.00 H +HETATM 21 H3 UNL 1 -3.494 -3.094 0.153 1.00 0.00 H +HETATM 22 H4 UNL 1 -2.324 1.280 -0.044 1.00 0.00 H +HETATM 23 H5 UNL 1 -1.431 0.825 -1.511 1.00 0.00 H +HETATM 24 H6 UNL 1 -0.843 4.250 -1.093 1.00 0.00 H +HETATM 25 H7 UNL 1 0.050 -1.123 -1.310 1.00 0.00 H +HETATM 26 H8 UNL 1 2.888 -1.749 1.573 1.00 0.00 H +HETATM 27 H9 UNL 1 3.215 1.418 -0.842 1.00 0.00 H +CONECT 1 2 5 19 20 +CONECT 2 3 3 4 +CONECT 4 21 +CONECT 5 6 10 +CONECT 6 7 22 23 +CONECT 7 8 8 9 +CONECT 9 24 +CONECT 10 11 17 25 +CONECT 11 12 12 13 +CONECT 13 14 26 +CONECT 14 15 15 16 +CONECT 16 17 27 +CONECT 17 18 18 +END diff --git a/structures_3d/QDHGQJQZPJPKJK-UHFFFAOYSA-N.sdf b/structures_3d/QDHGQJQZPJPKJK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..78b4bb2a300a4d810e9403675009c5a700871b8a --- /dev/null +++ b/structures_3d/QDHGQJQZPJPKJK-UHFFFAOYSA-N.sdf @@ -0,0 +1,59 @@ + + RDKit 3D + + 27 27 0 0 0 0 0 0 0 0999 V2000 + -1.4738 -0.7714 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3000 -1.6767 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3679 -1.6525 -1.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0357 -2.5618 0.8368 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5449 0.1586 0.3359 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3212 1.1457 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6856 2.5340 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2988 2.8881 0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3626 3.4237 -1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4957 -0.5529 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2672 -1.5487 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8886 -2.7068 0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3950 -1.0853 0.9920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1533 -0.0602 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3202 0.0793 0.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5988 0.7343 -0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4640 0.4390 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2386 0.9793 -2.2117 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9169 -1.3934 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1721 -0.1805 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4944 -3.0938 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3242 1.2802 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4307 0.8253 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8426 4.2499 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0499 -1.1231 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8879 -1.7486 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2145 1.4184 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 5 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 10 1 0 + 1 19 1 0 + 1 20 1 0 + 4 21 1 0 + 6 22 1 0 + 6 23 1 0 + 9 24 1 0 + 10 25 1 0 + 13 26 1 0 + 16 27 1 0 +M END diff --git a/structures_3d/QDHGQJQZPJPKJK-UHFFFAOYSA-N.xyz b/structures_3d/QDHGQJQZPJPKJK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..712155c43f26832b5e5781c8c6b03ba2440b0beb --- /dev/null +++ b/structures_3d/QDHGQJQZPJPKJK-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C -1.473752 -0.771380 1.040827 +C -2.299955 -1.676688 0.132744 +O -2.367862 -1.652516 -1.085377 +O -3.035723 -2.561766 0.836766 +N -0.544938 0.158579 0.335922 +C -1.321188 1.145734 -0.468872 +C -0.685620 2.533960 -0.422811 +O 0.298790 2.888123 0.207462 +O -1.362555 3.423682 -1.180182 +C 0.495681 -0.552903 -0.486719 +C 1.267172 -1.548713 0.376692 +O 0.888605 -2.706844 0.555920 +N 2.395033 -1.085291 0.992045 +C 3.153314 -0.060203 0.523848 +O 4.320234 0.079328 0.876636 +N 2.598772 0.734338 -0.426631 +C 1.463982 0.439043 -1.127829 +O 1.238573 0.979269 -2.211730 +H -0.916851 -1.393439 1.748376 +H -2.172056 -0.180504 1.646663 +H -3.494440 -3.093825 0.152697 +H -2.324174 1.280192 -0.044364 +H -1.430735 0.825251 -1.510612 +H -0.842631 4.249919 -1.092734 +H 0.049938 -1.123139 -1.310309 +H 2.887860 -1.748578 1.573353 +H 3.214526 1.418372 -0.842401 diff --git a/structures_3d/QDVOTAVUWUZYID-UHFFFAOYSA-N.pdb b/structures_3d/QDVOTAVUWUZYID-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..79c2e4d97f4c6244a308f1c1e66ffa002983adba --- /dev/null +++ b/structures_3d/QDVOTAVUWUZYID-UHFFFAOYSA-N.pdb @@ -0,0 +1,115 @@ +HETATM 1 N1 UNL 1 2.741 -0.075 -0.137 1.00 0.00 N +HETATM 2 C1 UNL 1 2.686 0.877 -1.259 1.00 0.00 C +HETATM 3 C2 UNL 1 2.188 2.298 -0.929 1.00 0.00 C +HETATM 4 O1 UNL 1 1.933 2.976 -2.163 1.00 0.00 O +HETATM 5 C3 UNL 1 1.872 4.397 -2.077 1.00 0.00 C +HETATM 6 C4 UNL 1 1.026 5.007 -0.949 1.00 0.00 C +HETATM 7 O2 UNL 1 -0.265 4.453 -0.724 1.00 0.00 O +HETATM 8 C5 UNL 1 -1.056 4.231 -1.890 1.00 0.00 C +HETATM 9 C6 UNL 1 -2.461 3.790 -1.469 1.00 0.00 C +HETATM 10 O3 UNL 1 -2.366 2.576 -0.728 1.00 0.00 O +HETATM 11 C7 UNL 1 -3.629 1.985 -0.439 1.00 0.00 C +HETATM 12 C8 UNL 1 -3.477 0.975 0.717 1.00 0.00 C +HETATM 13 N2 UNL 1 -2.423 -0.034 0.538 1.00 0.00 N +HETATM 14 C9 UNL 1 -2.576 -0.896 -0.638 1.00 0.00 C +HETATM 15 C10 UNL 1 -3.800 -1.832 -0.661 1.00 0.00 C +HETATM 16 O4 UNL 1 -3.813 -2.705 -1.800 1.00 0.00 O +HETATM 17 C11 UNL 1 -2.811 -3.725 -1.738 1.00 0.00 C +HETATM 18 C12 UNL 1 -1.713 -3.478 -2.773 1.00 0.00 C +HETATM 19 O5 UNL 1 -0.552 -4.209 -2.383 1.00 0.00 O +HETATM 20 C13 UNL 1 0.624 -3.890 -3.127 1.00 0.00 C +HETATM 21 C14 UNL 1 1.085 -2.428 -3.017 1.00 0.00 C +HETATM 22 O6 UNL 1 0.861 -1.861 -1.730 1.00 0.00 O +HETATM 23 C15 UNL 1 1.748 -2.295 -0.704 1.00 0.00 C +HETATM 24 C16 UNL 1 3.028 -1.441 -0.619 1.00 0.00 C +HETATM 25 C17 UNL 1 -2.118 -0.784 1.762 1.00 0.00 C +HETATM 26 C18 UNL 1 -1.199 0.001 2.721 1.00 0.00 C +HETATM 27 O7 UNL 1 -0.850 -0.779 3.875 1.00 0.00 O +HETATM 28 C19 UNL 1 0.243 -1.681 3.661 1.00 0.00 C +HETATM 29 C20 UNL 1 1.633 -1.036 3.844 1.00 0.00 C +HETATM 30 O8 UNL 1 1.978 -0.335 2.645 1.00 0.00 O +HETATM 31 C21 UNL 1 3.358 -0.425 2.289 1.00 0.00 C +HETATM 32 C22 UNL 1 3.604 0.353 0.975 1.00 0.00 C +HETATM 33 C23 UNL 1 1.683 -0.068 5.031 1.00 0.00 C +HETATM 34 O9 UNL 1 1.211 -0.672 6.231 1.00 0.00 O +HETATM 35 H1 UNL 1 2.020 0.480 -2.036 1.00 0.00 H +HETATM 36 H2 UNL 1 3.673 0.960 -1.735 1.00 0.00 H +HETATM 37 H3 UNL 1 1.259 2.248 -0.352 1.00 0.00 H +HETATM 38 H4 UNL 1 2.947 2.845 -0.360 1.00 0.00 H +HETATM 39 H5 UNL 1 2.896 4.781 -2.009 1.00 0.00 H +HETATM 40 H6 UNL 1 1.478 4.739 -3.041 1.00 0.00 H +HETATM 41 H7 UNL 1 0.913 6.083 -1.124 1.00 0.00 H +HETATM 42 H8 UNL 1 1.567 4.904 -0.002 1.00 0.00 H +HETATM 43 H9 UNL 1 -0.602 3.439 -2.491 1.00 0.00 H +HETATM 44 H10 UNL 1 -1.116 5.154 -2.477 1.00 0.00 H +HETATM 45 H11 UNL 1 -3.083 3.637 -2.357 1.00 0.00 H +HETATM 46 H12 UNL 1 -2.916 4.553 -0.829 1.00 0.00 H +HETATM 47 H13 UNL 1 -4.014 1.500 -1.343 1.00 0.00 H +HETATM 48 H14 UNL 1 -4.345 2.759 -0.135 1.00 0.00 H +HETATM 49 H15 UNL 1 -4.445 0.499 0.912 1.00 0.00 H +HETATM 50 H16 UNL 1 -3.237 1.571 1.606 1.00 0.00 H +HETATM 51 H17 UNL 1 -2.578 -0.293 -1.554 1.00 0.00 H +HETATM 52 H18 UNL 1 -1.662 -1.491 -0.731 1.00 0.00 H +HETATM 53 H19 UNL 1 -3.871 -2.434 0.253 1.00 0.00 H +HETATM 54 H20 UNL 1 -4.715 -1.233 -0.722 1.00 0.00 H +HETATM 55 H21 UNL 1 -2.392 -3.823 -0.728 1.00 0.00 H +HETATM 56 H22 UNL 1 -3.299 -4.681 -1.958 1.00 0.00 H +HETATM 57 H23 UNL 1 -1.507 -2.407 -2.846 1.00 0.00 H +HETATM 58 H24 UNL 1 -2.044 -3.815 -3.762 1.00 0.00 H +HETATM 59 H25 UNL 1 1.413 -4.541 -2.735 1.00 0.00 H +HETATM 60 H26 UNL 1 0.482 -4.169 -4.178 1.00 0.00 H +HETATM 61 H27 UNL 1 0.506 -1.822 -3.721 1.00 0.00 H +HETATM 62 H28 UNL 1 2.135 -2.327 -3.312 1.00 0.00 H +HETATM 63 H29 UNL 1 1.204 -2.228 0.246 1.00 0.00 H +HETATM 64 H30 UNL 1 2.011 -3.349 -0.838 1.00 0.00 H +HETATM 65 H31 UNL 1 3.534 -1.414 -1.592 1.00 0.00 H +HETATM 66 H32 UNL 1 3.719 -1.959 0.055 1.00 0.00 H +HETATM 67 H33 UNL 1 -1.609 -1.721 1.510 1.00 0.00 H +HETATM 68 H34 UNL 1 -3.034 -1.090 2.285 1.00 0.00 H +HETATM 69 H35 UNL 1 -1.727 0.881 3.101 1.00 0.00 H +HETATM 70 H36 UNL 1 -0.305 0.363 2.205 1.00 0.00 H +HETATM 71 H37 UNL 1 0.165 -2.162 2.681 1.00 0.00 H +HETATM 72 H38 UNL 1 0.127 -2.467 4.415 1.00 0.00 H +HETATM 73 H39 UNL 1 2.339 -1.861 4.008 1.00 0.00 H +HETATM 74 H40 UNL 1 3.967 0.017 3.086 1.00 0.00 H +HETATM 75 H41 UNL 1 3.642 -1.476 2.182 1.00 0.00 H +HETATM 76 H42 UNL 1 4.662 0.289 0.695 1.00 0.00 H +HETATM 77 H43 UNL 1 3.393 1.401 1.215 1.00 0.00 H +HETATM 78 H44 UNL 1 1.103 0.841 4.835 1.00 0.00 H +HETATM 79 H45 UNL 1 2.714 0.259 5.201 1.00 0.00 H +HETATM 80 H46 UNL 1 0.239 -0.707 6.144 1.00 0.00 H +CONECT 1 2 24 32 +CONECT 2 3 35 36 +CONECT 3 4 37 38 +CONECT 4 5 +CONECT 5 6 39 40 +CONECT 6 7 41 42 +CONECT 7 8 +CONECT 8 9 43 44 +CONECT 9 10 45 46 +CONECT 10 11 +CONECT 11 12 47 48 +CONECT 12 13 49 50 +CONECT 13 14 25 +CONECT 14 15 51 52 +CONECT 15 16 53 54 +CONECT 16 17 +CONECT 17 18 55 56 +CONECT 18 19 57 58 +CONECT 19 20 +CONECT 20 21 59 60 +CONECT 21 22 61 62 +CONECT 22 23 +CONECT 23 24 63 64 +CONECT 24 65 66 +CONECT 25 26 67 68 +CONECT 26 27 69 70 +CONECT 27 28 +CONECT 28 29 71 72 +CONECT 29 30 33 73 +CONECT 30 31 +CONECT 31 32 74 75 +CONECT 32 76 77 +CONECT 33 34 78 79 +CONECT 34 80 +END diff --git a/structures_3d/QDVOTAVUWUZYID-UHFFFAOYSA-N.sdf b/structures_3d/QDVOTAVUWUZYID-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0fac86e21aa328d24f90be9533a10aa2cf86d9ce --- /dev/null +++ b/structures_3d/QDVOTAVUWUZYID-UHFFFAOYSA-N.sdf @@ -0,0 +1,166 @@ + + RDKit 3D + + 80 81 0 0 0 0 0 0 0 0999 V2000 + 2.7409 -0.0754 -0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6861 0.8772 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1880 2.2979 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9327 2.9757 -2.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8719 4.3969 -2.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0258 5.0065 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2646 4.4533 -0.7241 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0561 4.2315 -1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4606 3.7901 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3658 2.5760 -0.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6293 1.9851 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4770 0.9749 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4226 -0.0338 0.5379 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5764 -0.8964 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8002 -1.8318 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8130 -2.7051 -1.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8115 -3.7250 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7133 -3.4778 -2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5524 -4.2095 -2.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6237 -3.8903 -3.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0854 -2.4278 -3.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8606 -1.8609 -1.7304 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7481 -2.2949 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0282 -1.4406 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1182 -0.7836 1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1993 0.0008 2.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8500 -0.7785 3.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2434 -1.6809 3.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6334 -1.0357 3.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9782 -0.3348 2.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3580 -0.4246 2.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6036 0.3532 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6829 -0.0684 5.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2114 -0.6723 6.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0201 0.4800 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6729 0.9601 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2590 2.2477 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9468 2.8452 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8960 4.7810 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4781 4.7392 -3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9130 6.0828 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5666 4.9036 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6019 3.4385 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1160 5.1537 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0830 3.6373 -2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9163 4.5530 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0144 1.5004 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3446 2.7586 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4452 0.4988 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2366 1.5707 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5780 -0.2935 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6615 -1.4915 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8707 -2.4340 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7152 -1.2333 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3920 -3.8231 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2990 -4.6812 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5072 -2.4071 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0439 -3.8146 -3.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4125 -4.5407 -2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4825 -4.1688 -4.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5059 -1.8221 -3.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1354 -2.3270 -3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2035 -2.2276 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0115 -3.3495 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5339 -1.4145 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7193 -1.9590 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6091 -1.7211 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0336 -1.0903 2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7273 0.8810 3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3052 0.3631 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1651 -2.1619 2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1274 -2.4674 4.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3391 -1.8606 4.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9668 0.0166 3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6422 -1.4764 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6618 0.2889 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3928 1.4007 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1031 0.8409 4.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7143 0.2585 5.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2391 -0.7065 6.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 13 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 29 33 1 0 + 33 34 1 0 + 24 1 1 0 + 32 1 1 0 + 2 35 1 0 + 2 36 1 0 + 3 37 1 0 + 3 38 1 0 + 5 39 1 0 + 5 40 1 0 + 6 41 1 0 + 6 42 1 0 + 8 43 1 0 + 8 44 1 0 + 9 45 1 0 + 9 46 1 0 + 11 47 1 0 + 11 48 1 0 + 12 49 1 0 + 12 50 1 0 + 14 51 1 0 + 14 52 1 0 + 15 53 1 0 + 15 54 1 0 + 17 55 1 0 + 17 56 1 0 + 18 57 1 0 + 18 58 1 0 + 20 59 1 0 + 20 60 1 0 + 21 61 1 0 + 21 62 1 0 + 23 63 1 0 + 23 64 1 0 + 24 65 1 0 + 24 66 1 0 + 25 67 1 0 + 25 68 1 0 + 26 69 1 0 + 26 70 1 0 + 28 71 1 0 + 28 72 1 0 + 29 73 1 0 + 31 74 1 0 + 31 75 1 0 + 32 76 1 0 + 32 77 1 0 + 33 78 1 0 + 33 79 1 0 + 34 80 1 0 +M END diff --git a/structures_3d/QDVOTAVUWUZYID-UHFFFAOYSA-N.xyz b/structures_3d/QDVOTAVUWUZYID-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d90f2c38e28c8f3dde7b105ba2b27eafddd8d485 --- /dev/null +++ b/structures_3d/QDVOTAVUWUZYID-UHFFFAOYSA-N.xyz @@ -0,0 +1,82 @@ +80 + +N 2.740908 -0.075356 -0.136711 +C 2.686137 0.877170 -1.259233 +C 2.188008 2.297850 -0.929027 +O 1.932699 2.975653 -2.162697 +C 1.871854 4.396885 -2.077302 +C 1.025808 5.006544 -0.949094 +O -0.264634 4.453287 -0.724090 +C -1.056137 4.231461 -1.890071 +C -2.460609 3.790080 -1.469250 +O -2.365786 2.576000 -0.728431 +C -3.629298 1.985082 -0.439263 +C -3.476978 0.974886 0.717427 +N -2.422625 -0.033750 0.537899 +C -2.576384 -0.896426 -0.637855 +C -3.800162 -1.831835 -0.660534 +O -3.812992 -2.705056 -1.800400 +C -2.811460 -3.724987 -1.737534 +C -1.713304 -3.477756 -2.772538 +O -0.552442 -4.209489 -2.382764 +C 0.623683 -3.890348 -3.127460 +C 1.085391 -2.427813 -3.016535 +O 0.860564 -1.860877 -1.730358 +C 1.748140 -2.294865 -0.703571 +C 3.028224 -1.440611 -0.619056 +C -2.118215 -0.783570 1.762473 +C -1.199318 0.000808 2.720718 +O -0.849954 -0.778518 3.875225 +C 0.243374 -1.680899 3.660984 +C 1.633358 -1.035686 3.843703 +O 1.978158 -0.334772 2.644978 +C 3.357966 -0.424606 2.289210 +C 3.603601 0.353159 0.975359 +C 1.682879 -0.068396 5.031339 +O 1.211441 -0.672260 6.230670 +H 2.020104 0.479965 -2.035852 +H 3.672872 0.960095 -1.735035 +H 1.258969 2.247717 -0.352415 +H 2.946798 2.845152 -0.360417 +H 2.896021 4.781036 -2.008730 +H 1.478092 4.739156 -3.041041 +H 0.913040 6.082822 -1.124211 +H 1.566640 4.903617 -0.002032 +H -0.601877 3.438549 -2.491351 +H -1.116030 5.153739 -2.477408 +H -3.083046 3.637343 -2.357488 +H -2.916321 4.552996 -0.828720 +H -4.014353 1.500402 -1.342622 +H -4.344569 2.758648 -0.134504 +H -4.445230 0.498798 0.911950 +H -3.236613 1.570655 1.605879 +H -2.578008 -0.293482 -1.554046 +H -1.661545 -1.491472 -0.731098 +H -3.870731 -2.433977 0.252694 +H -4.715185 -1.233339 -0.721555 +H -2.391959 -3.823102 -0.728254 +H -3.298991 -4.681168 -1.958286 +H -1.507172 -2.407090 -2.846151 +H -2.043855 -3.814612 -3.761586 +H 1.412523 -4.540658 -2.735183 +H 0.482465 -4.168784 -4.177776 +H 0.505911 -1.822116 -3.721290 +H 2.135429 -2.326970 -3.312135 +H 1.203540 -2.227611 0.245543 +H 2.011499 -3.349462 -0.838397 +H 3.533878 -1.414460 -1.592347 +H 3.719302 -1.959013 0.055328 +H -1.609124 -1.721073 1.509600 +H -3.033563 -1.090307 2.285103 +H -1.727341 0.880969 3.100974 +H -0.305217 0.363107 2.205274 +H 0.165063 -2.161867 2.680952 +H 0.127390 -2.467437 4.415075 +H 2.339113 -1.860561 4.007513 +H 3.966849 0.016606 3.086110 +H 3.642228 -1.476386 2.181912 +H 4.661837 0.288931 0.694790 +H 3.392824 1.400748 1.214826 +H 1.103061 0.840944 4.835373 +H 2.714307 0.258512 5.201232 +H 0.239078 -0.706546 6.143592 diff --git a/structures_3d/QDZCBATTWHAOIP-UHFFFAOYSA-N.pdb b/structures_3d/QDZCBATTWHAOIP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c99d581cfc6a8a99f8ce9cca2781820c74f3968c --- /dev/null +++ b/structures_3d/QDZCBATTWHAOIP-UHFFFAOYSA-N.pdb @@ -0,0 +1,97 @@ +HETATM 1 C1 UNL 1 -0.898 0.409 0.583 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.244 1.126 0.403 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.996 0.703 -0.862 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.261 1.525 -1.131 1.00 0.00 C +HETATM 5 C5 UNL 1 -5.349 1.591 -0.054 1.00 0.00 C +HETATM 6 N1 UNL 1 -6.158 0.320 0.187 1.00 0.00 N1+ +HETATM 7 C6 UNL 1 -6.543 -0.446 -1.108 1.00 0.00 C +HETATM 8 C7 UNL 1 -7.466 -1.642 -0.750 1.00 0.00 C +HETATM 9 N2 UNL 1 -7.706 -1.793 0.709 1.00 0.00 N +HETATM 10 C8 UNL 1 -8.346 -0.544 1.190 1.00 0.00 C +HETATM 11 C9 UNL 1 -7.512 0.725 0.882 1.00 0.00 C +HETATM 12 C10 UNL 1 -6.386 -1.908 1.380 1.00 0.00 C +HETATM 13 C11 UNL 1 -5.465 -0.679 1.150 1.00 0.00 C +HETATM 14 C12 UNL 1 0.167 0.857 -0.424 1.00 0.00 C +HETATM 15 C13 UNL 1 1.534 0.221 -0.135 1.00 0.00 C +HETATM 16 C14 UNL 1 2.573 0.670 -1.167 1.00 0.00 C +HETATM 17 C15 UNL 1 3.944 -0.002 -1.008 1.00 0.00 C +HETATM 18 C16 UNL 1 4.675 0.431 0.265 1.00 0.00 C +HETATM 19 N3 UNL 1 6.118 -0.062 0.343 1.00 0.00 N1+ +HETATM 20 C17 UNL 1 6.254 -1.604 0.228 1.00 0.00 C +HETATM 21 C18 UNL 1 7.743 -2.007 0.407 1.00 0.00 C +HETATM 22 N4 UNL 1 8.650 -0.849 0.623 1.00 0.00 N +HETATM 23 C19 UNL 1 8.184 -0.132 1.835 1.00 0.00 C +HETATM 24 C20 UNL 1 6.713 0.346 1.734 1.00 0.00 C +HETATM 25 C21 UNL 1 8.497 0.074 -0.532 1.00 0.00 C +HETATM 26 C22 UNL 1 7.041 0.574 -0.737 1.00 0.00 C +HETATM 27 H1 UNL 1 -0.534 0.617 1.597 1.00 0.00 H +HETATM 28 H2 UNL 1 -1.043 -0.675 0.514 1.00 0.00 H +HETATM 29 H3 UNL 1 -2.862 0.905 1.281 1.00 0.00 H +HETATM 30 H4 UNL 1 -2.080 2.210 0.396 1.00 0.00 H +HETATM 31 H5 UNL 1 -3.229 -0.365 -0.829 1.00 0.00 H +HETATM 32 H6 UNL 1 -2.343 0.834 -1.732 1.00 0.00 H +HETATM 33 H7 UNL 1 -4.693 1.205 -2.085 1.00 0.00 H +HETATM 34 H8 UNL 1 -3.934 2.560 -1.307 1.00 0.00 H +HETATM 35 H9 UNL 1 -6.072 2.351 -0.374 1.00 0.00 H +HETATM 36 H10 UNL 1 -4.950 1.913 0.914 1.00 0.00 H +HETATM 37 H11 UNL 1 -7.043 0.268 -1.770 1.00 0.00 H +HETATM 38 H12 UNL 1 -5.614 -0.806 -1.561 1.00 0.00 H +HETATM 39 H13 UNL 1 -7.032 -2.568 -1.147 1.00 0.00 H +HETATM 40 H14 UNL 1 -8.426 -1.530 -1.269 1.00 0.00 H +HETATM 41 H15 UNL 1 -9.342 -0.444 0.741 1.00 0.00 H +HETATM 42 H16 UNL 1 -8.522 -0.612 2.271 1.00 0.00 H +HETATM 43 H17 UNL 1 -8.041 1.386 0.186 1.00 0.00 H +HETATM 44 H18 UNL 1 -7.250 1.269 1.797 1.00 0.00 H +HETATM 45 H19 UNL 1 -5.877 -2.815 1.031 1.00 0.00 H +HETATM 46 H20 UNL 1 -6.532 -2.056 2.458 1.00 0.00 H +HETATM 47 H21 UNL 1 -5.271 -0.143 2.086 1.00 0.00 H +HETATM 48 H22 UNL 1 -4.525 -0.991 0.695 1.00 0.00 H +HETATM 49 H23 UNL 1 0.263 1.949 -0.394 1.00 0.00 H +HETATM 50 H24 UNL 1 -0.143 0.588 -1.439 1.00 0.00 H +HETATM 51 H25 UNL 1 1.441 -0.871 -0.157 1.00 0.00 H +HETATM 52 H26 UNL 1 1.859 0.502 0.872 1.00 0.00 H +HETATM 53 H27 UNL 1 2.692 1.760 -1.124 1.00 0.00 H +HETATM 54 H28 UNL 1 2.198 0.435 -2.171 1.00 0.00 H +HETATM 55 H29 UNL 1 4.534 0.257 -1.892 1.00 0.00 H +HETATM 56 H30 UNL 1 3.808 -1.089 -1.020 1.00 0.00 H +HETATM 57 H31 UNL 1 4.713 1.524 0.339 1.00 0.00 H +HETATM 58 H32 UNL 1 4.163 0.040 1.150 1.00 0.00 H +HETATM 59 H33 UNL 1 5.618 -2.043 1.005 1.00 0.00 H +HETATM 60 H34 UNL 1 5.897 -1.892 -0.765 1.00 0.00 H +HETATM 61 H35 UNL 1 7.833 -2.705 1.249 1.00 0.00 H +HETATM 62 H36 UNL 1 8.075 -2.572 -0.473 1.00 0.00 H +HETATM 63 H37 UNL 1 8.298 -0.781 2.713 1.00 0.00 H +HETATM 64 H38 UNL 1 8.836 0.729 2.027 1.00 0.00 H +HETATM 65 H39 UNL 1 6.087 -0.126 2.500 1.00 0.00 H +HETATM 66 H40 UNL 1 6.640 1.436 1.806 1.00 0.00 H +HETATM 67 H41 UNL 1 9.163 0.936 -0.405 1.00 0.00 H +HETATM 68 H42 UNL 1 8.842 -0.425 -1.446 1.00 0.00 H +HETATM 69 H43 UNL 1 6.966 1.661 -0.626 1.00 0.00 H +HETATM 70 H44 UNL 1 6.666 0.266 -1.717 1.00 0.00 H +CONECT 1 2 14 27 28 +CONECT 2 3 29 30 +CONECT 3 4 31 32 +CONECT 4 5 33 34 +CONECT 5 6 35 36 +CONECT 6 7 11 13 +CONECT 7 8 37 38 +CONECT 8 9 39 40 +CONECT 9 10 12 +CONECT 10 11 41 42 +CONECT 11 43 44 +CONECT 12 13 45 46 +CONECT 13 47 48 +CONECT 14 15 49 50 +CONECT 15 16 51 52 +CONECT 16 17 53 54 +CONECT 17 18 55 56 +CONECT 18 19 57 58 +CONECT 19 20 24 26 +CONECT 20 21 59 60 +CONECT 21 22 61 62 +CONECT 22 23 25 +CONECT 23 24 63 64 +CONECT 24 65 66 +CONECT 25 26 67 68 +CONECT 26 69 70 +END diff --git a/structures_3d/QDZCBATTWHAOIP-UHFFFAOYSA-N.sdf b/structures_3d/QDZCBATTWHAOIP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..43abffaf00ada4e278d49cec396ecd6f4c958076 --- /dev/null +++ b/structures_3d/QDZCBATTWHAOIP-UHFFFAOYSA-N.sdf @@ -0,0 +1,149 @@ + + RDKit 3D + + 70 73 0 0 0 0 0 0 0 0999 V2000 + -0.8976 0.4091 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2437 1.1259 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9965 0.7032 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2605 1.5255 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3490 1.5910 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1576 0.3197 0.1867 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5426 -0.4458 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4665 -1.6423 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7057 -1.7935 0.7093 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3457 -0.5443 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5118 0.7255 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3865 -1.9078 1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4648 -0.6791 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1673 0.8572 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5335 0.2214 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5733 0.6704 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9442 -0.0018 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6754 0.4314 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1180 -0.0617 0.3433 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2536 -1.6040 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7433 -2.0066 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6501 -0.8493 0.6228 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1843 -0.1324 1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7134 0.3456 1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4969 0.0741 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0406 0.5743 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5344 0.6174 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0430 -0.6754 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8617 0.9050 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0802 2.2104 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2295 -0.3647 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3429 0.8342 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6933 1.2047 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9340 2.5602 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0720 2.3514 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9495 1.9134 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0433 0.2682 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6144 -0.8063 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0316 -2.5682 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4262 -1.5298 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3421 -0.4437 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5220 -0.6122 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0409 1.3858 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2500 1.2690 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8775 -2.8150 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5319 -2.0562 2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2708 -0.1433 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5249 -0.9910 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2628 1.9493 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1433 0.5878 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4413 -0.8711 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8590 0.5018 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6921 1.7601 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1977 0.4353 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5342 0.2568 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8080 -1.0889 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7130 1.5241 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1628 0.0398 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6183 -2.0426 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8968 -1.8919 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8328 -2.7053 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0751 -2.5719 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2983 -0.7809 2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8363 0.7291 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0875 -0.1259 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6401 1.4362 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1632 0.9364 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8424 -0.4250 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9660 1.6612 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6664 0.2657 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 9 12 1 0 + 12 13 1 0 + 1 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 22 25 1 0 + 25 26 1 0 + 11 6 1 0 + 24 19 1 0 + 13 6 1 0 + 26 19 1 0 + 1 27 1 0 + 1 28 1 0 + 2 29 1 0 + 2 30 1 0 + 3 31 1 0 + 3 32 1 0 + 4 33 1 0 + 4 34 1 0 + 5 35 1 0 + 5 36 1 0 + 7 37 1 0 + 7 38 1 0 + 8 39 1 0 + 8 40 1 0 + 10 41 1 0 + 10 42 1 0 + 11 43 1 0 + 11 44 1 0 + 12 45 1 0 + 12 46 1 0 + 13 47 1 0 + 13 48 1 0 + 14 49 1 0 + 14 50 1 0 + 15 51 1 0 + 15 52 1 0 + 16 53 1 0 + 16 54 1 0 + 17 55 1 0 + 17 56 1 0 + 18 57 1 0 + 18 58 1 0 + 20 59 1 0 + 20 60 1 0 + 21 61 1 0 + 21 62 1 0 + 23 63 1 0 + 23 64 1 0 + 24 65 1 0 + 24 66 1 0 + 25 67 1 0 + 25 68 1 0 + 26 69 1 0 + 26 70 1 0 +M CHG 2 6 1 19 1 +M END diff --git a/structures_3d/QDZCBATTWHAOIP-UHFFFAOYSA-N.xyz b/structures_3d/QDZCBATTWHAOIP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3d90094f1cc5da21ec22747e6fbe582f4f8a23b8 --- /dev/null +++ b/structures_3d/QDZCBATTWHAOIP-UHFFFAOYSA-N.xyz @@ -0,0 +1,72 @@ +70 + +C -0.897590 0.409115 0.582800 +C -2.243683 1.125882 0.403116 +C -2.996494 0.703200 -0.861936 +C -4.260519 1.525482 -1.130620 +C -5.349018 1.590983 -0.053549 +N -6.157575 0.319685 0.186663 +C -6.542645 -0.445803 -1.107768 +C -7.466487 -1.642344 -0.749769 +N -7.705743 -1.793497 0.709334 +C -8.345674 -0.544263 1.189857 +C -7.511799 0.725468 0.881925 +C -6.386473 -1.907777 1.380491 +C -5.464788 -0.679106 1.150179 +C 0.167299 0.857243 -0.423972 +C 1.533507 0.221366 -0.135324 +C 2.573273 0.670429 -1.167167 +C 3.944178 -0.001764 -1.007582 +C 4.675411 0.431406 0.264514 +N 6.118038 -0.061671 0.343307 +C 6.253617 -1.604023 0.228205 +C 7.743279 -2.006618 0.407153 +N 8.650110 -0.849294 0.622767 +C 8.184307 -0.132376 1.835299 +C 6.713412 0.345582 1.734472 +C 8.496854 0.074058 -0.531664 +C 7.040581 0.574347 -0.737323 +H -0.534431 0.617353 1.596765 +H -1.043033 -0.675410 0.514378 +H -2.861706 0.905019 1.280668 +H -2.080158 2.210423 0.396043 +H -3.229455 -0.364725 -0.828775 +H -2.342926 0.834205 -1.732495 +H -4.693323 1.204723 -2.085449 +H -3.933993 2.560182 -1.307326 +H -6.072003 2.351357 -0.374402 +H -4.949519 1.913364 0.914083 +H -7.043262 0.268235 -1.770107 +H -5.614411 -0.806260 -1.561248 +H -7.031569 -2.568159 -1.146738 +H -8.426221 -1.529832 -1.269471 +H -9.342117 -0.443693 0.741324 +H -8.521959 -0.612244 2.270901 +H -8.040906 1.385824 0.185583 +H -7.249992 1.269048 1.796760 +H -5.877491 -2.814960 1.030811 +H -6.531914 -2.056170 2.458000 +H -5.270789 -0.143337 2.085702 +H -4.524938 -0.991009 0.694910 +H 0.262782 1.949330 -0.393982 +H -0.143282 0.587819 -1.439321 +H 1.441260 -0.871078 -0.157478 +H 1.859030 0.501778 0.872401 +H 2.692069 1.760137 -1.123990 +H 2.197650 0.435345 -2.171170 +H 4.534213 0.256829 -1.892374 +H 3.808010 -1.088906 -1.020084 +H 4.713040 1.524141 0.338586 +H 4.162770 0.039813 1.149809 +H 5.618292 -2.042581 1.004687 +H 5.896753 -1.891912 -0.765221 +H 7.832758 -2.705255 1.248658 +H 8.075136 -2.571893 -0.473045 +H 8.298325 -0.780876 2.713288 +H 8.836310 0.729087 2.027253 +H 6.087483 -0.125941 2.499741 +H 6.640098 1.436237 1.805562 +H 9.163249 0.936368 -0.404732 +H 8.842370 -0.425037 -1.445794 +H 6.965997 1.661214 -0.625628 +H 6.666423 0.265740 -1.717160 diff --git a/structures_3d/QEMXHQIAXOOASZ-UHFFFAOYSA-N.pdb b/structures_3d/QEMXHQIAXOOASZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..384ff55eb1c3bc8ab92d8b774e84be8976d968b7 --- /dev/null +++ b/structures_3d/QEMXHQIAXOOASZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 UNL 1 0.730 -1.080 -0.786 1.00 0.00 C +HETATM 2 N1 UNL 1 -0.000 0.000 -0.000 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -1.387 -0.498 0.379 1.00 0.00 C +HETATM 4 C3 UNL 1 0.784 0.326 1.263 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.127 1.252 -0.856 1.00 0.00 C +HETATM 6 H1 UNL 1 0.812 -1.971 -0.156 1.00 0.00 H +HETATM 7 H2 UNL 1 0.153 -1.301 -1.688 1.00 0.00 H +HETATM 8 H3 UNL 1 1.723 -0.705 -1.049 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.896 0.290 0.942 1.00 0.00 H +HETATM 10 H5 UNL 1 -1.936 -0.727 -0.539 1.00 0.00 H +HETATM 11 H6 UNL 1 -1.277 -1.397 0.993 1.00 0.00 H +HETATM 12 H7 UNL 1 0.866 -0.584 1.865 1.00 0.00 H +HETATM 13 H8 UNL 1 0.246 1.103 1.814 1.00 0.00 H +HETATM 14 H9 UNL 1 1.777 0.682 0.972 1.00 0.00 H +HETATM 15 H10 UNL 1 -0.692 0.999 -1.758 1.00 0.00 H +HETATM 16 H11 UNL 1 0.878 1.595 -1.119 1.00 0.00 H +HETATM 17 H12 UNL 1 -0.653 2.016 -0.276 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 4 5 +CONECT 3 9 10 11 +CONECT 4 12 13 14 +CONECT 5 15 16 17 +END diff --git a/structures_3d/QEMXHQIAXOOASZ-UHFFFAOYSA-N.sdf b/structures_3d/QEMXHQIAXOOASZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e04e80775184ab15d0e7823cfa390b86fa4b62b3 --- /dev/null +++ b/structures_3d/QEMXHQIAXOOASZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 16 0 0 0 0 0 0 0 0999 V2000 + 0.7298 -1.0800 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0000 0.0000 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3873 -0.4982 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7844 0.3262 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1268 1.2520 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8117 -1.9709 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1527 -1.3014 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7233 -0.7052 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8964 0.2896 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9359 -0.7274 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2770 -1.3969 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8656 -0.5837 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2461 1.1028 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7771 0.6821 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6924 0.9993 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8782 1.5955 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6529 2.0163 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 3 9 1 0 + 3 10 1 0 + 3 11 1 0 + 4 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 5 17 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/QEMXHQIAXOOASZ-UHFFFAOYSA-N.xyz b/structures_3d/QEMXHQIAXOOASZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c4ae02b8047e858c2358a7700e8d00456a2a265d --- /dev/null +++ b/structures_3d/QEMXHQIAXOOASZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C 0.729764 -1.079994 -0.785753 +N -0.000000 0.000000 -0.000000 +C -1.387298 -0.498171 0.378921 +C 0.784365 0.326156 1.262832 +C -0.126832 1.252010 -0.856000 +H 0.811697 -1.970944 -0.156155 +H 0.152722 -1.301375 -1.688477 +H 1.723253 -0.705225 -1.049243 +H -1.896437 0.289556 0.942090 +H -1.935928 -0.727358 -0.539434 +H -1.276954 -1.396930 0.992887 +H 0.865564 -0.583665 1.864937 +H 0.246077 1.102822 1.814133 +H 1.777121 0.682054 0.971851 +H -0.692377 0.999335 -1.757782 +H 0.878154 1.595480 -1.118544 +H -0.652888 2.016251 -0.276262 diff --git a/structures_3d/QETISSZVCNFQBN-UHFFFAOYSA-N.pdb b/structures_3d/QETISSZVCNFQBN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f93c42764884ce36fc2b435e8d6c0f86257879ba --- /dev/null +++ b/structures_3d/QETISSZVCNFQBN-UHFFFAOYSA-N.pdb @@ -0,0 +1,22 @@ +HETATM 1 C1 UNL 1 -1.100 1.668 0.389 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.968 0.518 0.126 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.139 -0.687 0.134 1.00 0.00 C +HETATM 4 C4 UNL 1 0.237 -0.276 0.406 1.00 0.00 C +HETATM 5 C5 UNL 1 0.267 1.176 0.559 1.00 0.00 C +HETATM 6 C6 UNL 1 1.427 -1.142 0.230 1.00 0.00 C +HETATM 7 O1 UNL 1 1.656 -1.380 -1.153 1.00 0.00 O +HETATM 8 H1 UNL 1 -1.326 2.663 0.035 1.00 0.00 H +HETATM 9 H2 UNL 1 -2.881 0.594 -0.446 1.00 0.00 H +HETATM 10 H3 UNL 1 -1.388 -1.583 -0.416 1.00 0.00 H +HETATM 11 H4 UNL 1 1.142 1.783 0.382 1.00 0.00 H +HETATM 12 H5 UNL 1 1.286 -2.107 0.725 1.00 0.00 H +HETATM 13 H6 UNL 1 2.324 -0.676 0.651 1.00 0.00 H +HETATM 14 H7 UNL 1 1.463 -0.550 -1.622 1.00 0.00 H +CONECT 1 2 5 8 +CONECT 2 3 9 +CONECT 3 4 10 +CONECT 4 5 6 +CONECT 5 11 +CONECT 6 7 12 13 +CONECT 7 14 +END diff --git a/structures_3d/QETISSZVCNFQBN-UHFFFAOYSA-N.sdf b/structures_3d/QETISSZVCNFQBN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d6b3d0f37b1a2e10e9e3e96456dcde032c2bb31c --- /dev/null +++ b/structures_3d/QETISSZVCNFQBN-UHFFFAOYSA-N.sdf @@ -0,0 +1,34 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + -1.1003 1.6680 0.3894 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.9679 0.5180 0.1265 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.1385 -0.6870 0.1338 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.2373 -0.2762 0.4064 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.2667 1.1761 0.5585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4274 -1.1421 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6558 -1.3802 -1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3256 2.6631 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8808 0.5940 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3882 -1.5830 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1417 1.7830 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2859 -2.1074 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3238 -0.6758 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4626 -0.5505 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 5 1 1 0 + 1 8 1 0 + 2 9 1 0 + 3 10 1 0 + 5 11 1 0 + 6 12 1 0 + 6 13 1 0 + 7 14 1 0 +M RAD 5 1 2 2 2 3 2 4 2 5 2 +M END diff --git a/structures_3d/QETISSZVCNFQBN-UHFFFAOYSA-N.xyz b/structures_3d/QETISSZVCNFQBN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d267f36bfb9470e5dfea217c693ea4e3c13108aa --- /dev/null +++ b/structures_3d/QETISSZVCNFQBN-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C -1.100298 1.667996 0.389436 +C -1.967878 0.518039 0.126494 +C -1.138514 -0.686975 0.133847 +C 0.237288 -0.276230 0.406361 +C 0.266715 1.176140 0.558509 +C 1.427387 -1.142100 0.229979 +O 1.655809 -1.380237 -1.153494 +H -1.325612 2.663095 0.034869 +H -2.880794 0.593954 -0.446023 +H -1.388163 -1.582990 -0.415741 +H 1.141738 1.782992 0.381662 +H 1.285889 -2.107432 0.725464 +H 2.323805 -0.675781 0.650729 +H 1.462627 -0.550471 -1.622093 diff --git a/structures_3d/QFOJIQUSDRNUTH-UHFFFAOYSA-O.pdb b/structures_3d/QFOJIQUSDRNUTH-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0a8a6f33f3e965529ae41fad9cf1d4a45ddd5bba --- /dev/null +++ b/structures_3d/QFOJIQUSDRNUTH-UHFFFAOYSA-O.pdb @@ -0,0 +1,47 @@ +HETATM 1 C1 UNL 1 -5.425 0.114 -0.452 1.00 0.00 C +HETATM 2 N1 UNL 1 -6.629 0.691 -0.178 1.00 0.00 N +HETATM 3 O1 UNL 1 -5.345 -0.895 -1.149 1.00 0.00 O +HETATM 4 C2 UNL 1 -4.207 0.804 0.154 1.00 0.00 C +HETATM 5 N2 UNL 1 -3.015 0.072 -0.225 1.00 0.00 N +HETATM 6 C3 UNL 1 -1.768 0.458 0.167 1.00 0.00 C +HETATM 7 O2 UNL 1 -1.559 1.450 0.860 1.00 0.00 O +HETATM 8 C4 UNL 1 -0.678 -0.377 -0.287 1.00 0.00 C +HETATM 9 C5 UNL 1 -0.625 -1.512 -1.073 1.00 0.00 C +HETATM 10 C6 UNL 1 0.733 -1.901 -1.177 1.00 0.00 C +HETATM 11 C7 UNL 1 1.506 -0.986 -0.478 1.00 0.00 C +HETATM 12 N3 UNL 1 0.620 -0.095 0.083 1.00 0.00 N +HETATM 13 C8 UNL 1 2.939 -0.993 -0.325 1.00 0.00 C +HETATM 14 O3 UNL 1 3.664 -1.964 -0.486 1.00 0.00 O +HETATM 15 N4 UNL 1 3.508 0.261 0.005 1.00 0.00 N +HETATM 16 C9 UNL 1 4.810 0.482 0.218 1.00 0.00 C +HETATM 17 N5 UNL 1 5.716 -0.494 0.159 1.00 0.00 N1+ +HETATM 18 N6 UNL 1 5.231 1.721 0.504 1.00 0.00 N +HETATM 19 H1 UNL 1 -7.461 0.241 -0.540 1.00 0.00 H +HETATM 20 H2 UNL 1 -6.745 1.470 0.456 1.00 0.00 H +HETATM 21 H3 UNL 1 -4.285 0.812 1.245 1.00 0.00 H +HETATM 22 H4 UNL 1 -4.130 1.828 -0.223 1.00 0.00 H +HETATM 23 H5 UNL 1 -3.158 -0.756 -0.794 1.00 0.00 H +HETATM 24 H6 UNL 1 -1.467 -2.022 -1.527 1.00 0.00 H +HETATM 25 H7 UNL 1 1.111 -2.759 -1.722 1.00 0.00 H +HETATM 26 H8 UNL 1 0.827 0.662 0.723 1.00 0.00 H +HETATM 27 H9 UNL 1 2.901 1.061 0.025 1.00 0.00 H +HETATM 28 H10 UNL 1 5.408 -1.441 -0.079 1.00 0.00 H +HETATM 29 H11 UNL 1 6.703 -0.353 0.317 1.00 0.00 H +HETATM 30 H12 UNL 1 6.214 1.908 0.668 1.00 0.00 H +HETATM 31 H13 UNL 1 4.606 2.514 0.567 1.00 0.00 H +CONECT 1 2 3 3 4 +CONECT 2 19 20 +CONECT 4 5 21 22 +CONECT 5 6 23 +CONECT 6 7 7 8 +CONECT 8 9 9 12 +CONECT 9 10 24 +CONECT 10 11 11 25 +CONECT 11 12 13 +CONECT 12 26 +CONECT 13 14 14 15 +CONECT 15 16 27 +CONECT 16 17 17 18 +CONECT 17 28 29 +CONECT 18 30 31 +END diff --git a/structures_3d/QFOJIQUSDRNUTH-UHFFFAOYSA-O.sdf b/structures_3d/QFOJIQUSDRNUTH-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..96d843facb68317130a70333d31bec544ede07af --- /dev/null +++ b/structures_3d/QFOJIQUSDRNUTH-UHFFFAOYSA-O.sdf @@ -0,0 +1,68 @@ + + RDKit 3D + + 31 31 0 0 0 0 0 0 0 0999 V2000 + -5.4250 0.1140 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6287 0.6913 -0.1779 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3449 -0.8951 -1.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2069 0.8036 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0154 0.0719 -0.2252 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7679 0.4584 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5590 1.4503 0.8596 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6779 -0.3774 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6252 -1.5120 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7334 -1.9005 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5064 -0.9860 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6198 -0.0951 0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9387 -0.9931 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6638 -1.9639 -0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5081 0.2608 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8102 0.4817 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7156 -0.4941 0.1586 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2314 1.7210 0.5043 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4606 0.2409 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7454 1.4702 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2852 0.8125 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1296 1.8279 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1583 -0.7561 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4674 -2.0221 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1115 -2.7594 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8271 0.6616 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9006 1.0610 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4079 -1.4412 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7032 -0.3529 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2140 1.9081 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6058 2.5137 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 11 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 12 8 1 0 + 2 19 1 0 + 2 20 1 0 + 4 21 1 0 + 4 22 1 0 + 5 23 1 0 + 9 24 1 0 + 10 25 1 0 + 12 26 1 0 + 15 27 1 0 + 17 28 1 0 + 17 29 1 0 + 18 30 1 0 + 18 31 1 0 +M CHG 1 17 1 +M END diff --git a/structures_3d/QFOJIQUSDRNUTH-UHFFFAOYSA-O.xyz b/structures_3d/QFOJIQUSDRNUTH-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..faecaf43e4258a01be5d71c7ee4624b2e5eb1e6c --- /dev/null +++ b/structures_3d/QFOJIQUSDRNUTH-UHFFFAOYSA-O.xyz @@ -0,0 +1,33 @@ +31 + +C -5.424975 0.114038 -0.451984 +N -6.628665 0.691264 -0.177866 +O -5.344948 -0.895095 -1.148787 +C -4.206914 0.803647 0.153780 +N -3.015410 0.071923 -0.225174 +C -1.767915 0.458382 0.167320 +O -1.559047 1.450264 0.859563 +C -0.677947 -0.377357 -0.287037 +C -0.625227 -1.511991 -1.073198 +C 0.733419 -1.900524 -1.176682 +C 1.506420 -0.986022 -0.477528 +N 0.619846 -0.095140 0.083285 +C 2.938673 -0.993105 -0.325168 +O 3.663797 -1.963867 -0.485675 +N 3.508134 0.260758 0.005494 +C 4.810159 0.481696 0.218041 +N 5.715598 -0.494059 0.158570 +N 5.231393 1.721020 0.504310 +H -7.460617 0.240924 -0.540406 +H -6.745382 1.470196 0.455987 +H -4.285158 0.812465 1.245085 +H -4.129646 1.827936 -0.223023 +H -3.158295 -0.756148 -0.793815 +H -1.467401 -2.022141 -1.526504 +H 1.111497 -2.759390 -1.721837 +H 0.827077 0.661647 0.723147 +H 2.900608 1.060963 0.024604 +H 5.407943 -1.441228 -0.078956 +H 6.703238 -0.352882 0.316791 +H 6.213953 1.908095 0.668120 +H 4.605791 2.513730 0.567043 diff --git a/structures_3d/QFSFPJHBIGWPMD-HJBPTXOCSA-N.pdb b/structures_3d/QFSFPJHBIGWPMD-HJBPTXOCSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..58727e0eb21e5f2155747dadf3434e2f5c8c6124 --- /dev/null +++ b/structures_3d/QFSFPJHBIGWPMD-HJBPTXOCSA-N.pdb @@ -0,0 +1,282 @@ +HETATM 1 O1 UNL 1 9.902 2.139 0.943 1.00 0.00 O +HETATM 2 C1 UNL 1 8.675 1.390 0.818 1.00 0.00 C +HETATM 3 C2 UNL 1 8.864 0.121 -0.048 1.00 0.00 C +HETATM 4 O2 UNL 1 10.250 -0.249 -0.140 1.00 0.00 O +HETATM 5 C3 UNL 1 10.672 -1.305 0.722 1.00 0.00 C +HETATM 6 C4 UNL 1 11.304 -0.819 2.043 1.00 0.00 C +HETATM 7 O3 UNL 1 10.379 -0.072 2.832 1.00 0.00 O +HETATM 8 O4 UNL 1 11.614 -2.108 -0.001 1.00 0.00 O +HETATM 9 C5 UNL 1 12.818 -1.391 -0.351 1.00 0.00 C +HETATM 10 C6 UNL 1 13.699 -2.360 -1.152 1.00 0.00 C +HETATM 11 O5 UNL 1 13.884 -3.582 -0.434 1.00 0.00 O +HETATM 12 C7 UNL 1 13.552 -0.869 0.897 1.00 0.00 C +HETATM 13 O6 UNL 1 14.656 -0.038 0.522 1.00 0.00 O +HETATM 14 C8 UNL 1 12.605 -0.051 1.786 1.00 0.00 C +HETATM 15 O7 UNL 1 12.407 1.234 1.168 1.00 0.00 O +HETATM 16 C9 UNL 1 8.308 0.361 -1.473 1.00 0.00 C +HETATM 17 C10 UNL 1 8.456 -0.895 -2.360 1.00 0.00 C +HETATM 18 O8 UNL 1 9.807 -1.184 -2.700 1.00 0.00 O +HETATM 19 O9 UNL 1 6.925 0.733 -1.484 1.00 0.00 O +HETATM 20 C11 UNL 1 6.460 1.521 -0.390 1.00 0.00 C +HETATM 21 O10 UNL 1 5.815 0.650 0.540 1.00 0.00 O +HETATM 22 C12 UNL 1 4.680 1.218 1.201 1.00 0.00 C +HETATM 23 C13 UNL 1 3.325 0.663 0.681 1.00 0.00 C +HETATM 24 O11 UNL 1 3.223 -0.716 1.055 1.00 0.00 O +HETATM 25 C14 UNL 1 3.313 -1.708 0.046 1.00 0.00 C +HETATM 26 C15 UNL 1 4.067 -1.272 -1.215 1.00 0.00 C +HETATM 27 O12 UNL 1 4.087 -2.329 -2.197 1.00 0.00 O +HETATM 28 C16 UNL 1 3.355 -0.069 -1.816 1.00 0.00 C +HETATM 29 O13 UNL 1 4.133 0.478 -2.897 1.00 0.00 O +HETATM 30 C17 UNL 1 3.060 1.034 -0.796 1.00 0.00 C +HETATM 31 O14 UNL 1 1.662 1.382 -0.971 1.00 0.00 O +HETATM 32 C18 UNL 1 1.455 2.794 -1.060 1.00 0.00 C +HETATM 33 C19 UNL 1 0.166 3.070 -1.862 1.00 0.00 C +HETATM 34 O15 UNL 1 -0.863 2.103 -1.580 1.00 0.00 O +HETATM 35 C20 UNL 1 -0.335 4.468 -1.499 1.00 0.00 C +HETATM 36 O16 UNL 1 0.658 5.458 -1.801 1.00 0.00 O +HETATM 37 C21 UNL 1 -0.722 4.531 0.001 1.00 0.00 C +HETATM 38 O17 UNL 1 -2.099 4.181 0.233 1.00 0.00 O +HETATM 39 C22 UNL 1 -3.032 5.139 -0.289 1.00 0.00 C +HETATM 40 C23 UNL 1 -3.938 4.405 -1.310 1.00 0.00 C +HETATM 41 O18 UNL 1 -4.392 3.141 -0.794 1.00 0.00 O +HETATM 42 C24 UNL 1 -5.142 5.275 -1.671 1.00 0.00 C +HETATM 43 O19 UNL 1 -4.684 6.378 -2.480 1.00 0.00 O +HETATM 44 C25 UNL 1 -5.866 5.804 -0.404 1.00 0.00 C +HETATM 45 O20 UNL 1 -7.279 5.516 -0.400 1.00 0.00 O +HETATM 46 C26 UNL 1 -7.622 4.127 -0.363 1.00 0.00 C +HETATM 47 C27 UNL 1 -8.952 3.951 0.406 1.00 0.00 C +HETATM 48 O21 UNL 1 -10.013 4.654 -0.267 1.00 0.00 O +HETATM 49 C28 UNL 1 -9.318 2.456 0.491 1.00 0.00 C +HETATM 50 O22 UNL 1 -9.079 1.982 1.827 1.00 0.00 O +HETATM 51 C29 UNL 1 -8.490 1.606 -0.501 1.00 0.00 C +HETATM 52 O23 UNL 1 -9.104 0.318 -0.658 1.00 0.00 O +HETATM 53 C30 UNL 1 -8.160 -0.757 -0.512 1.00 0.00 C +HETATM 54 C31 UNL 1 -8.874 -2.066 -0.904 1.00 0.00 C +HETATM 55 O24 UNL 1 -10.025 -2.269 -0.062 1.00 0.00 O +HETATM 56 C32 UNL 1 -7.909 -3.246 -0.766 1.00 0.00 C +HETATM 57 O25 UNL 1 -7.157 -3.352 -1.987 1.00 0.00 O +HETATM 58 C33 UNL 1 -6.926 -3.076 0.417 1.00 0.00 C +HETATM 59 O26 UNL 1 -6.690 -4.307 1.107 1.00 0.00 O +HETATM 60 C34 UNL 1 -6.098 -5.393 0.380 1.00 0.00 C +HETATM 61 C35 UNL 1 -5.305 -6.193 1.435 1.00 0.00 C +HETATM 62 O27 UNL 1 -6.035 -6.295 2.675 1.00 0.00 O +HETATM 63 C36 UNL 1 -3.983 -5.483 1.701 1.00 0.00 C +HETATM 64 O28 UNL 1 -3.228 -6.237 2.664 1.00 0.00 O +HETATM 65 C37 UNL 1 -3.162 -5.300 0.418 1.00 0.00 C +HETATM 66 O29 UNL 1 -2.624 -3.952 0.419 1.00 0.00 O +HETATM 67 C38 UNL 1 -1.430 -3.818 1.210 1.00 0.00 C +HETATM 68 C39 UNL 1 -1.086 -2.300 1.216 1.00 0.00 C +HETATM 69 O30 UNL 1 -1.421 -1.689 -0.047 1.00 0.00 O +HETATM 70 C40 UNL 1 0.401 -2.058 1.501 1.00 0.00 C +HETATM 71 O31 UNL 1 0.669 -2.358 2.881 1.00 0.00 O +HETATM 72 C41 UNL 1 1.315 -2.924 0.602 1.00 0.00 C +HETATM 73 O32 UNL 1 2.005 -2.124 -0.372 1.00 0.00 O +HETATM 74 C42 UNL 1 0.508 -3.981 -0.176 1.00 0.00 C +HETATM 75 C43 UNL 1 1.444 -5.042 -0.772 1.00 0.00 C +HETATM 76 O33 UNL 1 0.678 -6.043 -1.453 1.00 0.00 O +HETATM 77 O34 UNL 1 -0.395 -4.654 0.700 1.00 0.00 O +HETATM 78 C44 UNL 1 -4.007 -5.433 -0.873 1.00 0.00 C +HETATM 79 C45 UNL 1 -4.021 -6.841 -1.497 1.00 0.00 C +HETATM 80 O35 UNL 1 -2.700 -7.331 -1.676 1.00 0.00 O +HETATM 81 O36 UNL 1 -5.341 -4.930 -0.735 1.00 0.00 O +HETATM 82 C46 UNL 1 -7.457 -2.039 1.427 1.00 0.00 C +HETATM 83 C47 UNL 1 -6.496 -1.836 2.613 1.00 0.00 C +HETATM 84 O37 UNL 1 -6.494 -2.937 3.520 1.00 0.00 O +HETATM 85 O38 UNL 1 -7.640 -0.758 0.815 1.00 0.00 O +HETATM 86 C48 UNL 1 -8.426 2.375 -1.828 1.00 0.00 C +HETATM 87 C49 UNL 1 -7.706 1.609 -2.940 1.00 0.00 C +HETATM 88 O39 UNL 1 -7.692 2.384 -4.142 1.00 0.00 O +HETATM 89 O40 UNL 1 -7.755 3.648 -1.703 1.00 0.00 O +HETATM 90 C50 UNL 1 -5.112 5.424 0.906 1.00 0.00 C +HETATM 91 C51 UNL 1 -5.668 6.179 2.124 1.00 0.00 C +HETATM 92 O41 UNL 1 -6.914 5.636 2.560 1.00 0.00 O +HETATM 93 O42 UNL 1 -3.720 5.755 0.802 1.00 0.00 O +HETATM 94 C52 UNL 1 0.165 3.550 0.822 1.00 0.00 C +HETATM 95 C53 UNL 1 0.340 4.040 2.267 1.00 0.00 C +HETATM 96 O43 UNL 1 0.933 5.339 2.312 1.00 0.00 O +HETATM 97 O44 UNL 1 1.473 3.402 0.236 1.00 0.00 O +HETATM 98 C54 UNL 1 7.579 2.327 0.285 1.00 0.00 C +HETATM 99 O45 UNL 1 8.199 3.260 -0.628 1.00 0.00 O +HETATM 100 H1 UNL 1 9.827 2.838 0.249 1.00 0.00 H +HETATM 101 H2 UNL 1 8.397 1.070 1.828 1.00 0.00 H +HETATM 102 H3 UNL 1 8.267 -0.687 0.394 1.00 0.00 H +HETATM 103 H4 UNL 1 9.825 -1.961 0.950 1.00 0.00 H +HETATM 104 H5 UNL 1 11.565 -1.707 2.631 1.00 0.00 H +HETATM 105 H6 UNL 1 10.762 0.808 3.015 1.00 0.00 H +HETATM 106 H7 UNL 1 12.570 -0.558 -1.022 1.00 0.00 H +HETATM 107 H8 UNL 1 14.683 -1.936 -1.378 1.00 0.00 H +HETATM 108 H9 UNL 1 13.214 -2.622 -2.099 1.00 0.00 H +HETATM 109 H10 UNL 1 12.984 -3.865 -0.168 1.00 0.00 H +HETATM 110 H11 UNL 1 13.940 -1.711 1.480 1.00 0.00 H +HETATM 111 H12 UNL 1 14.283 0.865 0.433 1.00 0.00 H +HETATM 112 H13 UNL 1 13.097 0.179 2.741 1.00 0.00 H +HETATM 113 H14 UNL 1 11.440 1.388 1.039 1.00 0.00 H +HETATM 114 H15 UNL 1 8.891 1.157 -1.955 1.00 0.00 H +HETATM 115 H16 UNL 1 8.021 -1.772 -1.867 1.00 0.00 H +HETATM 116 H17 UNL 1 7.902 -0.762 -3.298 1.00 0.00 H +HETATM 117 H18 UNL 1 10.338 -1.098 -1.880 1.00 0.00 H +HETATM 118 H19 UNL 1 5.740 2.214 -0.831 1.00 0.00 H +HETATM 119 H20 UNL 1 4.698 2.315 1.159 1.00 0.00 H +HETATM 120 H21 UNL 1 4.781 0.939 2.255 1.00 0.00 H +HETATM 121 H22 UNL 1 2.565 1.164 1.290 1.00 0.00 H +HETATM 122 H23 UNL 1 3.832 -2.577 0.466 1.00 0.00 H +HETATM 123 H24 UNL 1 5.111 -1.051 -0.996 1.00 0.00 H +HETATM 124 H25 UNL 1 3.154 -2.576 -2.348 1.00 0.00 H +HETATM 125 H26 UNL 1 2.423 -0.400 -2.293 1.00 0.00 H +HETATM 126 H27 UNL 1 4.463 -0.288 -3.402 1.00 0.00 H +HETATM 127 H28 UNL 1 3.657 1.915 -1.050 1.00 0.00 H +HETATM 128 H29 UNL 1 2.274 3.259 -1.621 1.00 0.00 H +HETATM 129 H30 UNL 1 0.389 2.992 -2.934 1.00 0.00 H +HETATM 130 H31 UNL 1 -0.436 1.224 -1.663 1.00 0.00 H +HETATM 131 H32 UNL 1 -1.194 4.699 -2.135 1.00 0.00 H +HETATM 132 H33 UNL 1 1.257 5.535 -1.033 1.00 0.00 H +HETATM 133 H34 UNL 1 -0.569 5.556 0.358 1.00 0.00 H +HETATM 134 H35 UNL 1 -2.515 5.962 -0.796 1.00 0.00 H +HETATM 135 H36 UNL 1 -3.356 4.163 -2.208 1.00 0.00 H +HETATM 136 H37 UNL 1 -3.582 2.704 -0.435 1.00 0.00 H +HETATM 137 H38 UNL 1 -5.809 4.704 -2.318 1.00 0.00 H +HETATM 138 H39 UNL 1 -5.483 6.844 -2.785 1.00 0.00 H +HETATM 139 H40 UNL 1 -5.826 6.900 -0.462 1.00 0.00 H +HETATM 140 H41 UNL 1 -6.841 3.558 0.148 1.00 0.00 H +HETATM 141 H42 UNL 1 -8.874 4.397 1.403 1.00 0.00 H +HETATM 142 H43 UNL 1 -9.606 5.474 -0.608 1.00 0.00 H +HETATM 143 H44 UNL 1 -10.388 2.302 0.297 1.00 0.00 H +HETATM 144 H45 UNL 1 -9.788 2.350 2.384 1.00 0.00 H +HETATM 145 H46 UNL 1 -7.478 1.487 -0.090 1.00 0.00 H +HETATM 146 H47 UNL 1 -7.321 -0.593 -1.200 1.00 0.00 H +HETATM 147 H48 UNL 1 -9.252 -1.983 -1.929 1.00 0.00 H +HETATM 148 H49 UNL 1 -10.440 -1.386 0.015 1.00 0.00 H +HETATM 149 H50 UNL 1 -8.477 -4.176 -0.660 1.00 0.00 H +HETATM 150 H51 UNL 1 -6.470 -4.036 -1.838 1.00 0.00 H +HETATM 151 H52 UNL 1 -5.963 -2.705 0.043 1.00 0.00 H +HETATM 152 H53 UNL 1 -6.926 -6.006 0.009 1.00 0.00 H +HETATM 153 H54 UNL 1 -5.118 -7.218 1.110 1.00 0.00 H +HETATM 154 H55 UNL 1 -6.416 -5.400 2.821 1.00 0.00 H +HETATM 155 H56 UNL 1 -4.171 -4.517 2.186 1.00 0.00 H +HETATM 156 H57 UNL 1 -3.860 -6.461 3.379 1.00 0.00 H +HETATM 157 H58 UNL 1 -2.326 -6.007 0.382 1.00 0.00 H +HETATM 158 H59 UNL 1 -1.624 -4.138 2.238 1.00 0.00 H +HETATM 159 H60 UNL 1 -1.719 -1.807 1.965 1.00 0.00 H +HETATM 160 H61 UNL 1 -2.196 -2.196 -0.373 1.00 0.00 H +HETATM 161 H62 UNL 1 0.627 -0.998 1.349 1.00 0.00 H +HETATM 162 H63 UNL 1 0.433 -1.570 3.403 1.00 0.00 H +HETATM 163 H64 UNL 1 2.038 -3.450 1.238 1.00 0.00 H +HETATM 164 H65 UNL 1 -0.055 -3.546 -1.012 1.00 0.00 H +HETATM 165 H66 UNL 1 2.019 -5.547 0.012 1.00 0.00 H +HETATM 166 H67 UNL 1 2.141 -4.606 -1.493 1.00 0.00 H +HETATM 167 H68 UNL 1 0.036 -6.363 -0.789 1.00 0.00 H +HETATM 168 H69 UNL 1 -3.536 -4.786 -1.624 1.00 0.00 H +HETATM 169 H70 UNL 1 -4.510 -6.798 -2.477 1.00 0.00 H +HETATM 170 H71 UNL 1 -4.582 -7.563 -0.900 1.00 0.00 H +HETATM 171 H72 UNL 1 -2.752 -8.145 -2.205 1.00 0.00 H +HETATM 172 H73 UNL 1 -8.413 -2.380 1.839 1.00 0.00 H +HETATM 173 H74 UNL 1 -6.764 -0.934 3.176 1.00 0.00 H +HETATM 174 H75 UNL 1 -5.472 -1.684 2.258 1.00 0.00 H +HETATM 175 H76 UNL 1 -7.350 -2.912 3.984 1.00 0.00 H +HETATM 176 H77 UNL 1 -9.442 2.593 -2.189 1.00 0.00 H +HETATM 177 H78 UNL 1 -6.663 1.417 -2.668 1.00 0.00 H +HETATM 178 H79 UNL 1 -8.198 0.658 -3.162 1.00 0.00 H +HETATM 179 H80 UNL 1 -7.571 3.310 -3.859 1.00 0.00 H +HETATM 180 H81 UNL 1 -5.199 4.357 1.133 1.00 0.00 H +HETATM 181 H82 UNL 1 -5.816 7.241 1.893 1.00 0.00 H +HETATM 182 H83 UNL 1 -4.959 6.141 2.961 1.00 0.00 H +HETATM 183 H84 UNL 1 -6.741 5.169 3.397 1.00 0.00 H +HETATM 184 H85 UNL 1 -0.301 2.559 0.885 1.00 0.00 H +HETATM 185 H86 UNL 1 -0.618 4.070 2.795 1.00 0.00 H +HETATM 186 H87 UNL 1 1.013 3.370 2.808 1.00 0.00 H +HETATM 187 H88 UNL 1 0.244 5.967 2.600 1.00 0.00 H +HETATM 188 H89 UNL 1 7.184 2.924 1.114 1.00 0.00 H +HETATM 189 H90 UNL 1 7.519 3.579 -1.252 1.00 0.00 H +CONECT 1 2 100 +CONECT 2 3 98 101 +CONECT 3 4 16 102 +CONECT 4 5 +CONECT 5 6 8 103 +CONECT 6 7 14 104 +CONECT 7 105 +CONECT 8 9 +CONECT 9 10 12 106 +CONECT 10 11 107 108 +CONECT 11 109 +CONECT 12 13 14 110 +CONECT 13 111 +CONECT 14 15 112 +CONECT 15 113 +CONECT 16 17 19 114 +CONECT 17 18 115 116 +CONECT 18 117 +CONECT 19 20 +CONECT 20 21 98 118 +CONECT 21 22 +CONECT 22 23 119 120 +CONECT 23 24 30 121 +CONECT 24 25 +CONECT 25 26 73 122 +CONECT 26 27 28 123 +CONECT 27 124 +CONECT 28 29 30 125 +CONECT 29 126 +CONECT 30 31 127 +CONECT 31 32 +CONECT 32 33 97 128 +CONECT 33 34 35 129 +CONECT 34 130 +CONECT 35 36 37 131 +CONECT 36 132 +CONECT 37 38 94 133 +CONECT 38 39 +CONECT 39 40 93 134 +CONECT 40 41 42 135 +CONECT 41 136 +CONECT 42 43 44 137 +CONECT 43 138 +CONECT 44 45 90 139 +CONECT 45 46 +CONECT 46 47 89 140 +CONECT 47 48 49 141 +CONECT 48 142 +CONECT 49 50 51 143 +CONECT 50 144 +CONECT 51 52 86 145 +CONECT 52 53 +CONECT 53 54 85 146 +CONECT 54 55 56 147 +CONECT 55 148 +CONECT 56 57 58 149 +CONECT 57 150 +CONECT 58 59 82 151 +CONECT 59 60 +CONECT 60 61 81 152 +CONECT 61 62 63 153 +CONECT 62 154 +CONECT 63 64 65 155 +CONECT 64 156 +CONECT 65 66 78 157 +CONECT 66 67 +CONECT 67 68 77 158 +CONECT 68 69 70 159 +CONECT 69 160 +CONECT 70 71 72 161 +CONECT 71 162 +CONECT 72 73 74 163 +CONECT 74 75 77 164 +CONECT 75 76 165 166 +CONECT 76 167 +CONECT 78 79 81 168 +CONECT 79 80 169 170 +CONECT 80 171 +CONECT 82 83 85 172 +CONECT 83 84 173 174 +CONECT 84 175 +CONECT 86 87 89 176 +CONECT 87 88 177 178 +CONECT 88 179 +CONECT 90 91 93 180 +CONECT 91 92 181 182 +CONECT 92 183 +CONECT 94 95 97 184 +CONECT 95 96 185 186 +CONECT 96 187 +CONECT 98 99 188 +CONECT 99 189 +END diff --git a/structures_3d/QFSFPJHBIGWPMD-HJBPTXOCSA-N.sdf b/structures_3d/QFSFPJHBIGWPMD-HJBPTXOCSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..37cbaaa20adda85cc6eeb0a0781ccd31e409c9ae --- /dev/null +++ b/structures_3d/QFSFPJHBIGWPMD-HJBPTXOCSA-N.sdf @@ -0,0 +1,392 @@ + + RDKit 3D + +189198 0 0 0 0 0 0 0 0999 V2000 + 9.9022 2.1394 0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6747 1.3902 0.8177 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.8643 0.1213 -0.0484 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.2495 -0.2487 -0.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6721 -1.3048 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3039 -0.8190 2.0430 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.3793 -0.0721 2.8319 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6140 -2.1076 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8180 -1.3913 -0.3512 C 0 0 2 0 0 0 0 0 0 0 0 0 + 13.6992 -2.3605 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8840 -3.5824 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5521 -0.8690 0.8969 C 0 0 1 0 0 0 0 0 0 0 0 0 + 14.6564 -0.0379 0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6051 -0.0508 1.7865 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.4072 1.2338 1.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3084 0.3609 -1.4731 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4561 -0.8949 -2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8074 -1.1844 -2.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9252 0.7326 -1.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4599 1.5208 -0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.8154 0.6503 0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6795 1.2176 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3248 0.6628 0.6812 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2233 -0.7163 1.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3130 -1.7076 0.0456 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0673 -1.2721 -1.2152 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0871 -2.3293 -2.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3547 -0.0692 -1.8159 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.1332 0.4777 -2.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0603 1.0338 -0.7961 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6621 1.3825 -0.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4549 2.7938 -1.0601 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1662 3.0700 -1.8621 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8628 2.1033 -1.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3355 4.4683 -1.4990 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6580 5.4584 -1.8008 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7220 4.5307 0.0007 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0992 4.1809 0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0320 5.1394 -0.2893 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.9379 4.4055 -1.3100 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3923 3.1408 -0.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1416 5.2750 -1.6713 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.6835 6.3775 -2.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8656 5.8041 -0.4045 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.2793 5.5157 -0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6221 4.1271 -0.3628 C 0 0 1 0 0 0 0 0 0 0 0 0 + -8.9518 3.9507 0.4063 C 0 0 1 0 0 0 0 0 0 0 0 0 + -10.0126 4.6538 -0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3177 2.4560 0.4915 C 0 0 2 0 0 0 0 0 0 0 0 0 + -9.0792 1.9821 1.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4898 1.6057 -0.5009 C 0 0 1 0 0 0 0 0 0 0 0 0 + -9.1044 0.3179 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1603 -0.7571 -0.5115 C 0 0 2 0 0 0 0 0 0 0 0 0 + -8.8745 -2.0656 -0.9044 C 0 0 2 0 0 0 0 0 0 0 0 0 + -10.0247 -2.2693 -0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9089 -3.2464 -0.7658 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.1574 -3.3518 -1.9871 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9258 -3.0757 0.4175 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.6900 -4.3069 1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0978 -5.3931 0.3798 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.3055 -6.1932 1.4348 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.0346 -6.2946 2.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9834 -5.4828 1.7015 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2280 -6.2371 2.6638 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1617 -5.3004 0.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6243 -3.9517 0.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4304 -3.8175 1.2097 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0864 -2.3000 1.2161 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4210 -1.6886 -0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4010 -2.0582 1.5012 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6693 -2.3576 2.8807 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3151 -2.9242 0.6016 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0045 -2.1241 -0.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5081 -3.9806 -0.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4442 -5.0424 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6784 -6.0427 -1.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3948 -4.6540 0.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0068 -5.4331 -0.8726 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0206 -6.8410 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6998 -7.3314 -1.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3412 -4.9304 -0.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4567 -2.0386 1.4267 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.4958 -1.8363 2.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4942 -2.9371 3.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6397 -0.7578 0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4257 2.3747 -1.8277 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.7064 1.6086 -2.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6916 2.3843 -4.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7546 3.6484 -1.7029 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1115 5.4241 0.9056 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.6681 6.1792 2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9138 5.6355 2.5599 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7204 5.7549 0.8024 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1647 3.5496 0.8218 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3396 4.0404 2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9330 5.3389 2.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4726 3.4021 0.2357 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5785 2.3265 0.2848 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.1995 3.2600 -0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8271 2.8382 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3971 1.0699 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2671 -0.6873 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8255 -1.9610 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5646 -1.7074 2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7615 0.8078 3.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5701 -0.5582 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6826 -1.9363 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2138 -2.6218 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9838 -3.8647 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9399 -1.7114 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2833 0.8654 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0967 0.1790 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4399 1.3881 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8907 1.1574 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0211 -1.7720 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9019 -0.7620 -3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3378 -1.0978 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7396 2.2144 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6979 2.3146 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7813 0.9387 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5652 1.1637 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8316 -2.5769 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1107 -1.0506 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1536 -2.5759 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4228 -0.4003 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4629 -0.2880 -3.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6567 1.9154 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2740 3.2588 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3894 2.9917 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4356 1.2235 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1940 4.6989 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2566 5.5349 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5690 5.5560 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5153 5.9617 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3557 4.1632 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5818 2.7039 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8090 4.7039 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4834 6.8437 -2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8263 6.8999 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8405 3.5579 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8743 4.3967 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6063 5.4740 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3878 2.3024 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7883 2.3496 2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4777 1.4868 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3214 -0.5929 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2518 -1.9832 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4397 -1.3856 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4772 -4.1765 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4696 -4.0361 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9628 -2.7047 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9258 -6.0056 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1181 -7.2178 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4157 -5.3996 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1711 -4.5165 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8605 -6.4614 3.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3264 -6.0065 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6240 -4.1383 2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7185 -1.8073 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1958 -2.1958 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6271 -0.9985 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4328 -1.5699 3.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0382 -3.4502 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0546 -3.5457 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0192 -5.5472 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1409 -4.6065 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0364 -6.3630 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5360 -4.7863 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5102 -6.7975 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5816 -7.5634 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7516 -8.1452 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4125 -2.3798 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7637 -0.9344 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4720 -1.6844 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3497 -2.9118 3.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4416 2.5928 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6629 1.4165 -2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1976 0.6583 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5710 3.3102 -3.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1985 4.3569 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8158 7.2406 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9589 6.1408 2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7414 5.1694 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3014 2.5588 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6184 4.0702 2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0126 3.3702 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2444 5.9665 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1838 2.9242 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5189 3.5789 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 3 16 1 0 + 16 17 1 0 + 17 18 1 0 + 16 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 26 28 1 0 + 28 29 1 0 + 28 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 33 35 1 0 + 35 36 1 0 + 35 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 40 42 1 0 + 42 43 1 0 + 42 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 47 49 1 0 + 49 50 1 0 + 49 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 54 56 1 0 + 56 57 1 0 + 56 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 61 63 1 0 + 63 64 1 0 + 63 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 68 70 1 0 + 70 71 1 0 + 70 72 1 0 + 72 73 1 0 + 72 74 1 0 + 74 75 1 0 + 75 76 1 0 + 74 77 1 0 + 65 78 1 0 + 78 79 1 0 + 79 80 1 0 + 78 81 1 0 + 58 82 1 0 + 82 83 1 0 + 83 84 1 0 + 82 85 1 0 + 51 86 1 0 + 86 87 1 0 + 87 88 1 0 + 86 89 1 0 + 44 90 1 0 + 90 91 1 0 + 91 92 1 0 + 90 93 1 0 + 37 94 1 0 + 94 95 1 0 + 95 96 1 0 + 94 97 1 0 + 20 98 1 0 + 98 99 1 0 + 98 2 1 0 + 14 6 1 0 + 30 23 1 0 + 73 25 1 0 + 97 32 1 0 + 93 39 1 0 + 89 46 1 0 + 85 53 1 0 + 81 60 1 0 + 77 67 1 0 + 1100 1 0 + 2101 1 1 + 3102 1 1 + 5103 1 0 + 6104 1 1 + 7105 1 0 + 9106 1 6 + 10107 1 0 + 10108 1 0 + 11109 1 0 + 12110 1 1 + 13111 1 0 + 14112 1 1 + 15113 1 0 + 16114 1 6 + 17115 1 0 + 17116 1 0 + 18117 1 0 + 20118 1 6 + 22119 1 0 + 22120 1 0 + 23121 1 1 + 25122 1 1 + 26123 1 1 + 27124 1 0 + 28125 1 6 + 29126 1 0 + 30127 1 6 + 32128 1 6 + 33129 1 6 + 34130 1 0 + 35131 1 6 + 36132 1 0 + 37133 1 1 + 39134 1 6 + 40135 1 6 + 41136 1 0 + 42137 1 6 + 43138 1 0 + 44139 1 6 + 46140 1 1 + 47141 1 1 + 48142 1 0 + 49143 1 6 + 50144 1 0 + 51145 1 1 + 53146 1 6 + 54147 1 6 + 55148 1 0 + 56149 1 1 + 57150 1 0 + 58151 1 6 + 60152 1 6 + 61153 1 6 + 62154 1 0 + 63155 1 1 + 64156 1 0 + 65157 1 6 + 67158 1 1 + 68159 1 1 + 69160 1 0 + 70161 1 1 + 71162 1 0 + 72163 1 1 + 74164 1 6 + 75165 1 0 + 75166 1 0 + 76167 1 0 + 78168 1 6 + 79169 1 0 + 79170 1 0 + 80171 1 0 + 82172 1 1 + 83173 1 0 + 83174 1 0 + 84175 1 0 + 86176 1 6 + 87177 1 0 + 87178 1 0 + 88179 1 0 + 90180 1 1 + 91181 1 0 + 91182 1 0 + 92183 1 0 + 94184 1 1 + 95185 1 0 + 95186 1 0 + 96187 1 0 + 98188 1 1 + 99189 1 0 +M END diff --git a/structures_3d/QFSFPJHBIGWPMD-HJBPTXOCSA-N.xyz b/structures_3d/QFSFPJHBIGWPMD-HJBPTXOCSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..794e45621b2ec0df36fafb94b6c443377a229be2 --- /dev/null +++ b/structures_3d/QFSFPJHBIGWPMD-HJBPTXOCSA-N.xyz @@ -0,0 +1,191 @@ +189 + +O 9.902154 2.139423 0.942736 +C 8.674747 1.390233 0.817656 +C 8.864350 0.121300 -0.048429 +O 10.249535 -0.248740 -0.139940 +C 10.672062 -1.304803 0.722200 +C 11.303916 -0.818993 2.042959 +O 10.379264 -0.072104 2.831856 +O 11.613962 -2.107622 -0.001225 +C 12.817989 -1.391286 -0.351184 +C 13.699183 -2.360452 -1.152147 +O 13.884032 -3.582395 -0.434241 +C 13.552057 -0.869037 0.896904 +O 14.656424 -0.037858 0.521775 +C 12.605136 -0.050796 1.786477 +O 12.407151 1.233775 1.167579 +C 8.308364 0.360922 -1.473073 +C 8.456112 -0.894888 -2.359502 +O 9.807400 -1.184422 -2.699722 +O 6.925194 0.732582 -1.484274 +C 6.459918 1.520813 -0.389681 +O 5.815417 0.650269 0.539753 +C 4.679547 1.217640 1.201211 +C 3.324840 0.662767 0.681216 +O 3.223266 -0.716253 1.054953 +C 3.312985 -1.707558 0.045649 +C 4.067261 -1.272128 -1.215232 +O 4.087063 -2.329296 -2.196564 +C 3.354726 -0.069217 -1.815905 +O 4.133179 0.477725 -2.896993 +C 3.060272 1.033782 -0.796094 +O 1.662076 1.382465 -0.971041 +C 1.454906 2.793824 -1.060055 +C 0.166207 3.070026 -1.862083 +O -0.862797 2.103270 -1.579688 +C -0.335468 4.468266 -1.498974 +O 0.658033 5.458415 -1.800761 +C -0.722047 4.530742 0.000659 +O -2.099248 4.180887 0.232957 +C -3.032044 5.139367 -0.289279 +C -3.937855 4.405476 -1.309976 +O -4.392316 3.140821 -0.794473 +C -5.141580 5.275039 -1.671337 +O -4.683547 6.377527 -2.479795 +C -5.865614 5.804139 -0.404468 +O -7.279291 5.515708 -0.399930 +C -7.622110 4.127082 -0.362789 +C -8.951841 3.950732 0.406255 +O -10.012566 4.653776 -0.266507 +C -9.317719 2.455955 0.491498 +O -9.079225 1.982080 1.827206 +C -8.489757 1.605662 -0.500944 +O -9.104435 0.317899 -0.657859 +C -8.160266 -0.757080 -0.511536 +C -8.874463 -2.065567 -0.904428 +O -10.024687 -2.269342 -0.062213 +C -7.908931 -3.246396 -0.765762 +O -7.157378 -3.351766 -1.987145 +C -6.925761 -3.075674 0.417452 +O -6.690040 -4.306864 1.106885 +C -6.097765 -5.393088 0.379753 +C -5.305466 -6.193229 1.434796 +O -6.034603 -6.294603 2.674535 +C -3.983397 -5.482823 1.701468 +O -3.227971 -6.237068 2.663804 +C -3.161693 -5.300365 0.418428 +O -2.624308 -3.951726 0.419081 +C -1.430376 -3.817522 1.209693 +C -1.086407 -2.300035 1.216110 +O -1.420958 -1.688612 -0.047425 +C 0.400964 -2.058232 1.501246 +O 0.669263 -2.357649 2.880742 +C 1.315060 -2.924223 0.601635 +O 2.004536 -2.124146 -0.372380 +C 0.508085 -3.980580 -0.176405 +C 1.444228 -5.042371 -0.772478 +O 0.678442 -6.042669 -1.452894 +O -0.394766 -4.654009 0.699907 +C -4.006832 -5.433067 -0.872555 +C -4.020644 -6.840953 -1.497183 +O -2.699789 -7.331446 -1.675631 +O -5.341240 -4.930363 -0.734678 +C -7.456670 -2.038582 1.426654 +C -6.495781 -1.836255 2.613193 +O -6.494202 -2.937126 3.520246 +O -7.639675 -0.757782 0.815383 +C -8.425711 2.374748 -1.827711 +C -7.706360 1.608615 -2.939635 +O -7.691641 2.384310 -4.141551 +O -7.754560 3.648397 -1.702945 +C -5.111506 5.424051 0.905622 +C -5.668110 6.179182 2.124128 +O -6.913769 5.635537 2.559940 +O -3.720398 5.754864 0.802374 +C 0.164652 3.549572 0.821843 +C 0.339606 4.040408 2.267408 +O 0.932989 5.338900 2.311659 +O 1.472637 3.402128 0.235718 +C 7.578504 2.326523 0.284762 +O 8.199480 3.260035 -0.627594 +H 9.827139 2.838206 0.249181 +H 8.397106 1.069942 1.828341 +H 8.267137 -0.687268 0.394287 +H 9.825492 -1.960963 0.949601 +H 11.564647 -1.707376 2.630669 +H 10.761535 0.807768 3.014864 +H 12.570066 -0.558235 -1.021896 +H 14.682617 -1.936266 -1.377618 +H 13.213766 -2.621822 -2.098560 +H 12.983764 -3.864746 -0.168070 +H 13.939941 -1.711424 1.480329 +H 14.283305 0.865387 0.433216 +H 13.096683 0.178981 2.741337 +H 11.439922 1.388137 1.039435 +H 8.890743 1.157391 -1.955358 +H 8.021124 -1.772034 -1.866547 +H 7.901921 -0.762049 -3.297989 +H 10.337800 -1.097782 -1.879561 +H 5.739634 2.214426 -0.830802 +H 4.697922 2.314647 1.158949 +H 4.781344 0.938654 2.254879 +H 2.565217 1.163740 1.290438 +H 3.831634 -2.576906 0.466002 +H 5.110736 -1.050608 -0.995696 +H 3.153579 -2.575858 -2.347862 +H 2.422845 -0.400343 -2.293142 +H 4.462900 -0.288048 -3.402220 +H 3.656726 1.915351 -1.050451 +H 2.273956 3.258831 -1.621069 +H 0.389410 2.991711 -2.933806 +H -0.435568 1.223502 -1.662749 +H -1.193955 4.698948 -2.135211 +H 1.256571 5.534939 -1.033497 +H -0.569041 5.556000 0.357736 +H -2.515269 5.961710 -0.795959 +H -3.355658 4.163182 -2.207607 +H -3.581761 2.703868 -0.435404 +H -5.809009 4.703855 -2.317675 +H -5.483448 6.843658 -2.785223 +H -5.826349 6.899889 -0.461560 +H -6.840539 3.557858 0.147919 +H -8.874298 4.396708 1.402736 +H -9.606341 5.474026 -0.607681 +H -10.387774 2.302438 0.296524 +H -9.788258 2.349583 2.384282 +H -7.477682 1.486787 -0.090486 +H -7.321399 -0.592901 -1.200107 +H -9.251762 -1.983229 -1.929294 +H -10.439729 -1.385564 0.015238 +H -8.477211 -4.176487 -0.659563 +H -6.469649 -4.036087 -1.838433 +H -5.962834 -2.704654 0.042657 +H -6.925801 -6.005613 0.009440 +H -5.118068 -7.217764 1.109901 +H -6.415711 -5.399591 2.821109 +H -4.171143 -4.516515 2.186414 +H -3.860458 -6.461360 3.378500 +H -2.326391 -6.006531 0.382142 +H -1.624026 -4.138300 2.237617 +H -1.718523 -1.807280 1.964547 +H -2.195800 -2.195777 -0.373143 +H 0.627136 -0.998493 1.348667 +H 0.432772 -1.569872 3.403475 +H 2.038193 -3.450154 1.238421 +H -0.054582 -3.545708 -1.011936 +H 2.019156 -5.547186 0.011751 +H 2.140857 -4.606480 -1.493222 +H 0.036390 -6.362961 -0.789119 +H -3.536036 -4.786290 -1.623987 +H -4.510154 -6.797549 -2.477046 +H -4.581649 -7.563444 -0.900460 +H -2.751598 -8.145197 -2.204689 +H -8.412523 -2.379816 1.839472 +H -6.763677 -0.934383 3.176176 +H -5.472020 -1.684441 2.257794 +H -7.349711 -2.911776 3.983999 +H -9.441557 2.592825 -2.189224 +H -6.662890 1.416526 -2.668175 +H -8.197596 0.658300 -3.161898 +H -7.571005 3.310246 -3.858616 +H -5.198533 4.356908 1.132993 +H -5.815790 7.240573 1.893391 +H -4.958943 6.140770 2.961421 +H -6.741393 5.169407 3.397002 +H -0.301434 2.558817 0.885208 +H -0.618412 4.070233 2.795448 +H 1.012585 3.370195 2.807504 +H 0.244393 5.966517 2.599598 +H 7.183785 2.924214 1.114369 +H 7.518924 3.578881 -1.252019 diff --git a/structures_3d/QFTYSVGGYOXFRQ-UHFFFAOYSA-N.pdb b/structures_3d/QFTYSVGGYOXFRQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..268f8bf2cdb1226109230e59037166c958ca691e --- /dev/null +++ b/structures_3d/QFTYSVGGYOXFRQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,57 @@ +HETATM 1 N1 UNL 1 -6.157 0.751 -1.468 1.00 0.00 N +HETATM 2 C1 UNL 1 -5.438 -0.471 -1.127 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.965 -0.207 -0.804 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.761 0.638 0.458 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.296 0.721 0.899 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.402 1.450 -0.107 1.00 0.00 C +HETATM 7 C6 UNL 1 0.011 1.720 0.421 1.00 0.00 C +HETATM 8 C7 UNL 1 0.818 0.487 0.841 1.00 0.00 C +HETATM 9 C8 UNL 1 1.046 -0.509 -0.299 1.00 0.00 C +HETATM 10 C9 UNL 1 1.852 -1.743 0.122 1.00 0.00 C +HETATM 11 C10 UNL 1 3.265 -1.475 0.651 1.00 0.00 C +HETATM 12 C11 UNL 1 4.168 -0.758 -0.355 1.00 0.00 C +HETATM 13 C12 UNL 1 5.593 -0.626 0.183 1.00 0.00 C +HETATM 14 N2 UNL 1 6.441 0.052 -0.791 1.00 0.00 N +HETATM 15 H1 UNL 1 -6.189 1.371 -0.660 1.00 0.00 H +HETATM 16 H2 UNL 1 -7.126 0.522 -1.684 1.00 0.00 H +HETATM 17 H3 UNL 1 -5.929 -0.962 -0.280 1.00 0.00 H +HETATM 18 H4 UNL 1 -5.496 -1.157 -1.979 1.00 0.00 H +HETATM 19 H5 UNL 1 -3.465 -1.175 -0.673 1.00 0.00 H +HETATM 20 H6 UNL 1 -3.489 0.279 -1.664 1.00 0.00 H +HETATM 21 H7 UNL 1 -4.341 0.201 1.280 1.00 0.00 H +HETATM 22 H8 UNL 1 -4.147 1.653 0.302 1.00 0.00 H +HETATM 23 H9 UNL 1 -2.257 1.247 1.861 1.00 0.00 H +HETATM 24 H10 UNL 1 -1.918 -0.293 1.075 1.00 0.00 H +HETATM 25 H11 UNL 1 -1.342 0.884 -1.043 1.00 0.00 H +HETATM 26 H12 UNL 1 -1.859 2.415 -0.360 1.00 0.00 H +HETATM 27 H13 UNL 1 -0.058 2.396 1.282 1.00 0.00 H +HETATM 28 H14 UNL 1 0.571 2.264 -0.351 1.00 0.00 H +HETATM 29 H15 UNL 1 1.784 0.842 1.217 1.00 0.00 H +HETATM 30 H16 UNL 1 0.326 -0.016 1.682 1.00 0.00 H +HETATM 31 H17 UNL 1 1.538 -0.006 -1.139 1.00 0.00 H +HETATM 32 H18 UNL 1 0.080 -0.864 -0.674 1.00 0.00 H +HETATM 33 H19 UNL 1 1.921 -2.419 -0.739 1.00 0.00 H +HETATM 34 H20 UNL 1 1.291 -2.285 0.894 1.00 0.00 H +HETATM 35 H21 UNL 1 3.216 -0.901 1.583 1.00 0.00 H +HETATM 36 H22 UNL 1 3.716 -2.441 0.911 1.00 0.00 H +HETATM 37 H23 UNL 1 3.768 0.240 -0.569 1.00 0.00 H +HETATM 38 H24 UNL 1 4.178 -1.315 -1.300 1.00 0.00 H +HETATM 39 H25 UNL 1 5.593 -0.061 1.121 1.00 0.00 H +HETATM 40 H26 UNL 1 6.011 -1.617 0.389 1.00 0.00 H +HETATM 41 H27 UNL 1 6.076 0.986 -0.972 1.00 0.00 H +HETATM 42 H28 UNL 1 7.372 0.180 -0.397 1.00 0.00 H +CONECT 1 2 15 16 +CONECT 2 3 17 18 +CONECT 3 4 19 20 +CONECT 4 5 21 22 +CONECT 5 6 23 24 +CONECT 6 7 25 26 +CONECT 7 8 27 28 +CONECT 8 9 29 30 +CONECT 9 10 31 32 +CONECT 10 11 33 34 +CONECT 11 12 35 36 +CONECT 12 13 37 38 +CONECT 13 14 39 40 +CONECT 14 41 42 +END diff --git a/structures_3d/QFTYSVGGYOXFRQ-UHFFFAOYSA-N.sdf b/structures_3d/QFTYSVGGYOXFRQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..14f41718ad70f7a95a4072b177d388ef1b7c3ae8 --- /dev/null +++ b/structures_3d/QFTYSVGGYOXFRQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,88 @@ + + RDKit 3D + + 42 41 0 0 0 0 0 0 0 0999 V2000 + -6.1569 0.7510 -1.4678 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4377 -0.4706 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9648 -0.2069 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7613 0.6384 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2957 0.7209 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4020 1.4498 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0111 1.7204 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8177 0.4867 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0463 -0.5087 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8522 -1.7426 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2647 -1.4752 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1680 -0.7578 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5931 -0.6264 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4408 0.0521 -0.7906 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1886 1.3711 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1262 0.5215 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9288 -0.9616 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4957 -1.1569 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4654 -1.1748 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4889 0.2793 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3411 0.2009 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1471 1.6525 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2569 1.2470 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9182 -0.2927 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3417 0.8839 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8591 2.4148 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0581 2.3965 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5707 2.2637 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7841 0.8421 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3259 -0.0159 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5378 -0.0065 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0798 -0.8641 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9211 -2.4188 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2913 -2.2852 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2157 -0.9009 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7156 -2.4414 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7684 0.2404 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1776 -1.3146 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5932 -0.0610 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0113 -1.6172 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0760 0.9865 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3719 0.1804 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 2 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 4 22 1 0 + 5 23 1 0 + 5 24 1 0 + 6 25 1 0 + 6 26 1 0 + 7 27 1 0 + 7 28 1 0 + 8 29 1 0 + 8 30 1 0 + 9 31 1 0 + 9 32 1 0 + 10 33 1 0 + 10 34 1 0 + 11 35 1 0 + 11 36 1 0 + 12 37 1 0 + 12 38 1 0 + 13 39 1 0 + 13 40 1 0 + 14 41 1 0 + 14 42 1 0 +M END diff --git a/structures_3d/QFTYSVGGYOXFRQ-UHFFFAOYSA-N.xyz b/structures_3d/QFTYSVGGYOXFRQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c7a2bae88dd7df6c2b5c93ebcd3015c819d055c0 --- /dev/null +++ b/structures_3d/QFTYSVGGYOXFRQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,44 @@ +42 + +N -6.156929 0.751006 -1.467845 +C -5.437726 -0.470588 -1.127193 +C -3.964794 -0.206879 -0.804358 +C -3.761299 0.638427 0.457553 +C -2.295697 0.720905 0.898990 +C -1.401979 1.449846 -0.107251 +C 0.011064 1.720369 0.420522 +C 0.817674 0.486674 0.841070 +C 1.046323 -0.508732 -0.298588 +C 1.852221 -1.742607 0.122405 +C 3.264744 -1.475242 0.651273 +C 4.168031 -0.757791 -0.354597 +C 5.593055 -0.626357 0.182571 +N 6.440804 0.052146 -0.790610 +H -6.188641 1.371130 -0.660146 +H -7.126193 0.521520 -1.684274 +H -5.928757 -0.961576 -0.279732 +H -5.495704 -1.156906 -1.979031 +H -3.465433 -1.174804 -0.672561 +H -3.488884 0.279319 -1.664217 +H -4.341054 0.200863 1.279665 +H -4.147051 1.652505 0.301532 +H -2.256949 1.247005 1.860770 +H -1.918210 -0.292741 1.075456 +H -1.341704 0.883880 -1.042665 +H -1.859092 2.414762 -0.360091 +H -0.058056 2.396474 1.282015 +H 0.570678 2.263680 -0.351216 +H 1.784100 0.842080 1.216652 +H 0.325868 -0.015902 1.681577 +H 1.537752 -0.006457 -1.139409 +H 0.079825 -0.864146 -0.674141 +H 1.921077 -2.418778 -0.739065 +H 1.291259 -2.285198 0.893691 +H 3.215697 -0.900939 1.583402 +H 3.715638 -2.441386 0.911468 +H 3.768399 0.240442 -0.568605 +H 4.177579 -1.314637 -1.299947 +H 5.593179 -0.060994 1.120997 +H 6.011270 -1.617216 0.389487 +H 6.076027 0.986486 -0.971751 +H 7.371888 0.180356 -0.396611 diff --git a/structures_3d/QGKBSGBYSPTPKJ-SQSHXVFYSA-N.pdb b/structures_3d/QGKBSGBYSPTPKJ-SQSHXVFYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6ff857a00217d6a585c36ddff96e1081dff93b3d --- /dev/null +++ b/structures_3d/QGKBSGBYSPTPKJ-SQSHXVFYSA-N.pdb @@ -0,0 +1,280 @@ +HETATM 1 O1 UNL 1 5.372 -4.522 1.799 1.00 0.00 O +HETATM 2 C1 UNL 1 4.100 -4.346 1.129 1.00 0.00 C +HETATM 3 C2 UNL 1 4.327 -3.273 0.035 1.00 0.00 C +HETATM 4 O2 UNL 1 4.027 -1.985 0.624 1.00 0.00 O +HETATM 5 C3 UNL 1 5.167 -1.351 1.204 1.00 0.00 C +HETATM 6 C4 UNL 1 4.754 -0.256 2.200 1.00 0.00 C +HETATM 7 O3 UNL 1 3.857 -0.682 3.247 1.00 0.00 O +HETATM 8 C5 UNL 1 4.430 -1.628 4.138 1.00 0.00 C +HETATM 9 C6 UNL 1 4.067 0.912 1.469 1.00 0.00 C +HETATM 10 O4 UNL 1 3.917 1.958 2.457 1.00 0.00 O +HETATM 11 C7 UNL 1 4.906 1.415 0.273 1.00 0.00 C +HETATM 12 O5 UNL 1 4.224 2.342 -0.585 1.00 0.00 O +HETATM 13 C8 UNL 1 5.331 0.209 -0.596 1.00 0.00 C +HETATM 14 C9 UNL 1 6.270 0.636 -1.736 1.00 0.00 C +HETATM 15 O6 UNL 1 6.588 -0.496 -2.567 1.00 0.00 O +HETATM 16 C10 UNL 1 7.899 -0.996 -2.323 1.00 0.00 C +HETATM 17 O7 UNL 1 6.009 -0.786 0.193 1.00 0.00 O +HETATM 18 C11 UNL 1 3.423 -3.447 -1.203 1.00 0.00 C +HETATM 19 C12 UNL 1 4.137 -4.151 -2.369 1.00 0.00 C +HETATM 20 O8 UNL 1 3.233 -4.259 -3.474 1.00 0.00 O +HETATM 21 C13 UNL 1 3.854 -4.805 -4.628 1.00 0.00 C +HETATM 22 O9 UNL 1 2.201 -4.087 -0.854 1.00 0.00 O +HETATM 23 C14 UNL 1 2.292 -5.390 -0.305 1.00 0.00 C +HETATM 24 O10 UNL 1 1.130 -5.525 0.519 1.00 0.00 O +HETATM 25 C15 UNL 1 0.169 -6.479 0.025 1.00 0.00 C +HETATM 26 C16 UNL 1 -0.830 -6.618 1.196 1.00 0.00 C +HETATM 27 O11 UNL 1 -0.262 -7.592 2.091 1.00 0.00 O +HETATM 28 C17 UNL 1 -2.224 -7.012 0.684 1.00 0.00 C +HETATM 29 O12 UNL 1 -3.234 -7.234 1.682 1.00 0.00 O +HETATM 30 C18 UNL 1 -2.925 -8.241 2.637 1.00 0.00 C +HETATM 31 C19 UNL 1 -2.706 -5.881 -0.282 1.00 0.00 C +HETATM 32 O13 UNL 1 -3.400 -4.862 0.465 1.00 0.00 O +HETATM 33 C20 UNL 1 -3.606 -3.641 -0.265 1.00 0.00 C +HETATM 34 C21 UNL 1 -2.445 -2.669 0.067 1.00 0.00 C +HETATM 35 O14 UNL 1 -1.713 -2.366 -1.132 1.00 0.00 O +HETATM 36 C22 UNL 1 -2.923 -1.358 0.711 1.00 0.00 C +HETATM 37 O15 UNL 1 -3.346 -1.554 2.077 1.00 0.00 O +HETATM 38 C23 UNL 1 -2.290 -1.760 3.004 1.00 0.00 C +HETATM 39 C24 UNL 1 -4.104 -0.785 -0.129 1.00 0.00 C +HETATM 40 O16 UNL 1 -4.809 0.222 0.604 1.00 0.00 O +HETATM 41 C25 UNL 1 -4.331 1.556 0.428 1.00 0.00 C +HETATM 42 C26 UNL 1 -4.232 2.202 1.840 1.00 0.00 C +HETATM 43 O17 UNL 1 -2.908 2.001 2.367 1.00 0.00 O +HETATM 44 C27 UNL 1 -4.533 3.721 1.825 1.00 0.00 C +HETATM 45 O18 UNL 1 -5.949 3.873 2.049 1.00 0.00 O +HETATM 46 C28 UNL 1 -6.347 5.207 2.339 1.00 0.00 C +HETATM 47 C29 UNL 1 -4.044 4.273 0.459 1.00 0.00 C +HETATM 48 O19 UNL 1 -4.144 5.699 0.409 1.00 0.00 O +HETATM 49 C30 UNL 1 -3.090 6.399 -0.282 1.00 0.00 C +HETATM 50 C31 UNL 1 -2.700 5.802 -1.657 1.00 0.00 C +HETATM 51 O20 UNL 1 -3.812 5.862 -2.566 1.00 0.00 O +HETATM 52 C32 UNL 1 -1.510 6.568 -2.264 1.00 0.00 C +HETATM 53 O21 UNL 1 -1.089 5.911 -3.474 1.00 0.00 O +HETATM 54 C33 UNL 1 -0.361 6.755 -4.350 1.00 0.00 C +HETATM 55 C34 UNL 1 -0.363 6.659 -1.235 1.00 0.00 C +HETATM 56 O22 UNL 1 0.158 5.366 -0.918 1.00 0.00 O +HETATM 57 C35 UNL 1 1.501 5.425 -0.387 1.00 0.00 C +HETATM 58 C36 UNL 1 2.485 5.080 -1.517 1.00 0.00 C +HETATM 59 O23 UNL 1 2.634 6.210 -2.408 1.00 0.00 O +HETATM 60 C37 UNL 1 3.859 4.736 -0.944 1.00 0.00 C +HETATM 61 O24 UNL 1 4.776 4.518 -2.037 1.00 0.00 O +HETATM 62 C38 UNL 1 6.130 4.691 -1.646 1.00 0.00 C +HETATM 63 C39 UNL 1 3.737 3.536 0.042 1.00 0.00 C +HETATM 64 O25 UNL 1 2.387 3.272 0.428 1.00 0.00 O +HETATM 65 C40 UNL 1 1.593 4.411 0.770 1.00 0.00 C +HETATM 66 C41 UNL 1 2.039 5.048 2.097 1.00 0.00 C +HETATM 67 O26 UNL 1 3.224 5.827 1.925 1.00 0.00 O +HETATM 68 C42 UNL 1 3.632 6.417 3.151 1.00 0.00 C +HETATM 69 O27 UNL 1 -0.804 7.304 -0.039 1.00 0.00 O +HETATM 70 C43 UNL 1 -1.858 6.594 0.625 1.00 0.00 C +HETATM 71 C44 UNL 1 -2.209 7.345 1.927 1.00 0.00 C +HETATM 72 O28 UNL 1 -2.893 8.591 1.736 1.00 0.00 O +HETATM 73 C45 UNL 1 -2.070 9.635 1.232 1.00 0.00 C +HETATM 74 O29 UNL 1 -4.759 3.724 -0.644 1.00 0.00 O +HETATM 75 C46 UNL 1 -5.286 2.399 -0.443 1.00 0.00 C +HETATM 76 C47 UNL 1 -5.558 1.769 -1.823 1.00 0.00 C +HETATM 77 O30 UNL 1 -6.442 2.539 -2.651 1.00 0.00 O +HETATM 78 C48 UNL 1 -7.760 2.648 -2.137 1.00 0.00 C +HETATM 79 O31 UNL 1 -5.065 -1.745 -0.573 1.00 0.00 O +HETATM 80 C49 UNL 1 -4.972 -3.020 0.072 1.00 0.00 C +HETATM 81 C50 UNL 1 -6.105 -3.909 -0.475 1.00 0.00 C +HETATM 82 O32 UNL 1 -7.369 -3.419 -0.006 1.00 0.00 O +HETATM 83 C51 UNL 1 -8.458 -4.065 -0.647 1.00 0.00 C +HETATM 84 O33 UNL 1 -1.667 -5.260 -1.039 1.00 0.00 O +HETATM 85 C52 UNL 1 -0.499 -6.032 -1.290 1.00 0.00 C +HETATM 86 C53 UNL 1 -0.790 -7.166 -2.288 1.00 0.00 C +HETATM 87 O34 UNL 1 0.407 -7.879 -2.595 1.00 0.00 O +HETATM 88 C54 UNL 1 0.186 -8.838 -3.622 1.00 0.00 C +HETATM 89 C55 UNL 1 3.561 -5.669 0.554 1.00 0.00 C +HETATM 90 O35 UNL 1 3.216 -6.667 1.545 1.00 0.00 O +HETATM 91 C56 UNL 1 4.283 -7.245 2.270 1.00 0.00 C +HETATM 92 H1 UNL 1 5.747 -5.365 1.510 1.00 0.00 H +HETATM 93 H2 UNL 1 3.410 -3.977 1.898 1.00 0.00 H +HETATM 94 H3 UNL 1 5.373 -3.268 -0.294 1.00 0.00 H +HETATM 95 H4 UNL 1 5.769 -2.089 1.741 1.00 0.00 H +HETATM 96 H5 UNL 1 5.658 0.146 2.679 1.00 0.00 H +HETATM 97 H6 UNL 1 4.566 -2.592 3.644 1.00 0.00 H +HETATM 98 H7 UNL 1 5.384 -1.268 4.533 1.00 0.00 H +HETATM 99 H8 UNL 1 3.740 -1.769 4.977 1.00 0.00 H +HETATM 100 H9 UNL 1 3.056 0.646 1.149 1.00 0.00 H +HETATM 101 H10 UNL 1 3.428 1.530 3.192 1.00 0.00 H +HETATM 102 H11 UNL 1 5.803 1.914 0.661 1.00 0.00 H +HETATM 103 H12 UNL 1 4.452 -0.249 -1.064 1.00 0.00 H +HETATM 104 H13 UNL 1 7.186 1.101 -1.343 1.00 0.00 H +HETATM 105 H14 UNL 1 5.771 1.372 -2.379 1.00 0.00 H +HETATM 106 H15 UNL 1 8.083 -1.138 -1.253 1.00 0.00 H +HETATM 107 H16 UNL 1 7.999 -1.962 -2.824 1.00 0.00 H +HETATM 108 H17 UNL 1 8.644 -0.305 -2.734 1.00 0.00 H +HETATM 109 H18 UNL 1 3.121 -2.457 -1.563 1.00 0.00 H +HETATM 110 H19 UNL 1 5.015 -3.567 -2.671 1.00 0.00 H +HETATM 111 H20 UNL 1 4.465 -5.157 -2.096 1.00 0.00 H +HETATM 112 H21 UNL 1 4.206 -5.822 -4.425 1.00 0.00 H +HETATM 113 H22 UNL 1 3.114 -4.842 -5.435 1.00 0.00 H +HETATM 114 H23 UNL 1 4.690 -4.174 -4.947 1.00 0.00 H +HETATM 115 H24 UNL 1 2.274 -6.122 -1.123 1.00 0.00 H +HETATM 116 H25 UNL 1 0.707 -7.424 -0.114 1.00 0.00 H +HETATM 117 H26 UNL 1 -0.911 -5.694 1.781 1.00 0.00 H +HETATM 118 H27 UNL 1 0.616 -7.233 2.341 1.00 0.00 H +HETATM 119 H28 UNL 1 -2.130 -7.954 0.131 1.00 0.00 H +HETATM 120 H29 UNL 1 -2.338 -7.813 3.456 1.00 0.00 H +HETATM 121 H30 UNL 1 -3.864 -8.600 3.070 1.00 0.00 H +HETATM 122 H31 UNL 1 -2.405 -9.093 2.187 1.00 0.00 H +HETATM 123 H32 UNL 1 -3.435 -6.309 -0.984 1.00 0.00 H +HETATM 124 H33 UNL 1 -3.605 -3.843 -1.346 1.00 0.00 H +HETATM 125 H34 UNL 1 -1.730 -3.166 0.732 1.00 0.00 H +HETATM 126 H35 UNL 1 -1.126 -3.141 -1.267 1.00 0.00 H +HETATM 127 H36 UNL 1 -2.121 -0.610 0.716 1.00 0.00 H +HETATM 128 H37 UNL 1 -1.694 -2.642 2.759 1.00 0.00 H +HETATM 129 H38 UNL 1 -1.650 -0.871 3.056 1.00 0.00 H +HETATM 130 H39 UNL 1 -2.738 -1.919 3.990 1.00 0.00 H +HETATM 131 H40 UNL 1 -3.701 -0.360 -1.057 1.00 0.00 H +HETATM 132 H41 UNL 1 -3.328 1.548 -0.024 1.00 0.00 H +HETATM 133 H42 UNL 1 -4.914 1.695 2.532 1.00 0.00 H +HETATM 134 H43 UNL 1 -2.640 1.088 2.138 1.00 0.00 H +HETATM 135 H44 UNL 1 -3.994 4.215 2.645 1.00 0.00 H +HETATM 136 H45 UNL 1 -6.364 5.818 1.433 1.00 0.00 H +HETATM 137 H46 UNL 1 -7.367 5.170 2.734 1.00 0.00 H +HETATM 138 H47 UNL 1 -5.701 5.653 3.102 1.00 0.00 H +HETATM 139 H48 UNL 1 -2.989 3.983 0.363 1.00 0.00 H +HETATM 140 H49 UNL 1 -3.509 7.391 -0.491 1.00 0.00 H +HETATM 141 H50 UNL 1 -2.441 4.742 -1.585 1.00 0.00 H +HETATM 142 H51 UNL 1 -4.605 6.169 -2.083 1.00 0.00 H +HETATM 143 H52 UNL 1 -1.864 7.578 -2.517 1.00 0.00 H +HETATM 144 H53 UNL 1 -0.981 7.600 -4.672 1.00 0.00 H +HETATM 145 H54 UNL 1 -0.083 6.178 -5.234 1.00 0.00 H +HETATM 146 H55 UNL 1 0.556 7.127 -3.884 1.00 0.00 H +HETATM 147 H56 UNL 1 0.430 7.282 -1.664 1.00 0.00 H +HETATM 148 H57 UNL 1 1.687 6.441 -0.014 1.00 0.00 H +HETATM 149 H58 UNL 1 2.093 4.262 -2.134 1.00 0.00 H +HETATM 150 H59 UNL 1 3.198 5.860 -3.128 1.00 0.00 H +HETATM 151 H60 UNL 1 4.208 5.621 -0.395 1.00 0.00 H +HETATM 152 H61 UNL 1 6.383 4.083 -0.768 1.00 0.00 H +HETATM 153 H62 UNL 1 6.322 5.748 -1.426 1.00 0.00 H +HETATM 154 H63 UNL 1 6.774 4.388 -2.476 1.00 0.00 H +HETATM 155 H64 UNL 1 4.357 3.763 0.917 1.00 0.00 H +HETATM 156 H65 UNL 1 0.596 3.995 0.954 1.00 0.00 H +HETATM 157 H66 UNL 1 2.229 4.265 2.836 1.00 0.00 H +HETATM 158 H67 UNL 1 1.240 5.705 2.464 1.00 0.00 H +HETATM 159 H68 UNL 1 2.856 7.096 3.529 1.00 0.00 H +HETATM 160 H69 UNL 1 4.544 7.001 2.969 1.00 0.00 H +HETATM 161 H70 UNL 1 3.859 5.641 3.894 1.00 0.00 H +HETATM 162 H71 UNL 1 -1.469 5.621 0.944 1.00 0.00 H +HETATM 163 H72 UNL 1 -1.306 7.525 2.526 1.00 0.00 H +HETATM 164 H73 UNL 1 -2.875 6.723 2.534 1.00 0.00 H +HETATM 165 H74 UNL 1 -2.598 10.582 1.375 1.00 0.00 H +HETATM 166 H75 UNL 1 -1.898 9.504 0.160 1.00 0.00 H +HETATM 167 H76 UNL 1 -1.116 9.686 1.771 1.00 0.00 H +HETATM 168 H77 UNL 1 -6.251 2.483 0.065 1.00 0.00 H +HETATM 169 H78 UNL 1 -5.970 0.756 -1.731 1.00 0.00 H +HETATM 170 H79 UNL 1 -4.617 1.697 -2.378 1.00 0.00 H +HETATM 171 H80 UNL 1 -8.158 1.666 -1.860 1.00 0.00 H +HETATM 172 H81 UNL 1 -8.397 3.077 -2.916 1.00 0.00 H +HETATM 173 H82 UNL 1 -7.785 3.323 -1.277 1.00 0.00 H +HETATM 174 H83 UNL 1 -5.136 -2.907 1.151 1.00 0.00 H +HETATM 175 H84 UNL 1 -5.991 -4.945 -0.136 1.00 0.00 H +HETATM 176 H85 UNL 1 -6.097 -3.880 -1.572 1.00 0.00 H +HETATM 177 H86 UNL 1 -8.415 -5.146 -0.484 1.00 0.00 H +HETATM 178 H87 UNL 1 -9.387 -3.679 -0.222 1.00 0.00 H +HETATM 179 H88 UNL 1 -8.451 -3.846 -1.720 1.00 0.00 H +HETATM 180 H89 UNL 1 0.180 -5.353 -1.816 1.00 0.00 H +HETATM 181 H90 UNL 1 -1.541 -7.868 -1.904 1.00 0.00 H +HETATM 182 H91 UNL 1 -1.211 -6.726 -3.201 1.00 0.00 H +HETATM 183 H92 UNL 1 1.129 -9.355 -3.818 1.00 0.00 H +HETATM 184 H93 UNL 1 -0.562 -9.570 -3.305 1.00 0.00 H +HETATM 185 H94 UNL 1 -0.137 -8.344 -4.544 1.00 0.00 H +HETATM 186 H95 UNL 1 4.334 -6.105 -0.093 1.00 0.00 H +HETATM 187 H96 UNL 1 3.916 -8.164 2.734 1.00 0.00 H +HETATM 188 H97 UNL 1 4.614 -6.578 3.070 1.00 0.00 H +HETATM 189 H98 UNL 1 5.117 -7.509 1.614 1.00 0.00 H +CONECT 1 2 92 +CONECT 2 3 89 93 +CONECT 3 4 18 94 +CONECT 4 5 +CONECT 5 6 17 95 +CONECT 6 7 9 96 +CONECT 7 8 +CONECT 8 97 98 99 +CONECT 9 10 11 100 +CONECT 10 101 +CONECT 11 12 13 102 +CONECT 12 63 +CONECT 13 14 17 103 +CONECT 14 15 104 105 +CONECT 15 16 +CONECT 16 106 107 108 +CONECT 18 19 22 109 +CONECT 19 20 110 111 +CONECT 20 21 +CONECT 21 112 113 114 +CONECT 22 23 +CONECT 23 24 89 115 +CONECT 24 25 +CONECT 25 26 85 116 +CONECT 26 27 28 117 +CONECT 27 118 +CONECT 28 29 31 119 +CONECT 29 30 +CONECT 30 120 121 122 +CONECT 31 32 84 123 +CONECT 32 33 +CONECT 33 34 80 124 +CONECT 34 35 36 125 +CONECT 35 126 +CONECT 36 37 39 127 +CONECT 37 38 +CONECT 38 128 129 130 +CONECT 39 40 79 131 +CONECT 40 41 +CONECT 41 42 75 132 +CONECT 42 43 44 133 +CONECT 43 134 +CONECT 44 45 47 135 +CONECT 45 46 +CONECT 46 136 137 138 +CONECT 47 48 74 139 +CONECT 48 49 +CONECT 49 50 70 140 +CONECT 50 51 52 141 +CONECT 51 142 +CONECT 52 53 55 143 +CONECT 53 54 +CONECT 54 144 145 146 +CONECT 55 56 69 147 +CONECT 56 57 +CONECT 57 58 65 148 +CONECT 58 59 60 149 +CONECT 59 150 +CONECT 60 61 63 151 +CONECT 61 62 +CONECT 62 152 153 154 +CONECT 63 64 155 +CONECT 64 65 +CONECT 65 66 156 +CONECT 66 67 157 158 +CONECT 67 68 +CONECT 68 159 160 161 +CONECT 69 70 +CONECT 70 71 162 +CONECT 71 72 163 164 +CONECT 72 73 +CONECT 73 165 166 167 +CONECT 74 75 +CONECT 75 76 168 +CONECT 76 77 169 170 +CONECT 77 78 +CONECT 78 171 172 173 +CONECT 79 80 +CONECT 80 81 174 +CONECT 81 82 175 176 +CONECT 82 83 +CONECT 83 177 178 179 +CONECT 84 85 +CONECT 85 86 180 +CONECT 86 87 181 182 +CONECT 87 88 +CONECT 88 183 184 185 +CONECT 89 90 186 +CONECT 90 91 +CONECT 91 187 188 189 +END diff --git a/structures_3d/QGKBSGBYSPTPKJ-SQSHXVFYSA-N.sdf b/structures_3d/QGKBSGBYSPTPKJ-SQSHXVFYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9fdc66e1e5279881d09b2a71d4a54bb12650ba8b --- /dev/null +++ b/structures_3d/QGKBSGBYSPTPKJ-SQSHXVFYSA-N.sdf @@ -0,0 +1,390 @@ + + RDKit 3D + +189196 0 0 0 0 0 0 0 0999 V2000 + 5.3721 -4.5222 1.7991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1004 -4.3458 1.1286 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3265 -3.2734 0.0354 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0272 -1.9854 0.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1671 -1.3510 1.2036 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.7539 -0.2562 2.1998 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8568 -0.6823 3.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4302 -1.6285 4.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0675 0.9123 1.4694 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.9169 1.9579 2.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9056 1.4147 0.2729 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.2239 2.3418 -0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3313 0.2092 -0.5961 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.2703 0.6355 -1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5883 -0.4965 -2.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8986 -0.9956 -2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0089 -0.7864 0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4232 -3.4470 -1.2027 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.1366 -4.1511 -2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2326 -4.2594 -3.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8545 -4.8047 -4.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2014 -4.0874 -0.8537 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2916 -5.3897 -0.3055 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1301 -5.5246 0.5189 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1688 -6.4785 0.0253 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8299 -6.6180 1.1956 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2623 -7.5921 2.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2245 -7.0123 0.6841 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2338 -7.2337 1.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9248 -8.2407 2.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7058 -5.8805 -0.2822 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.4004 -4.8624 0.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6059 -3.6410 -0.2648 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.4453 -2.6690 0.0668 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.7133 -2.3661 -1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9231 -1.3582 0.7108 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3457 -1.5543 2.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2899 -1.7598 3.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1041 -0.7848 -0.1287 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.8090 0.2221 0.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3306 1.5563 0.4277 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.2321 2.2021 1.8402 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9075 2.0012 2.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5329 3.7212 1.8250 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.9493 3.8732 2.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3474 5.2071 2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0437 4.2731 0.4593 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.1441 5.6992 0.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0897 6.3991 -0.2816 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6997 5.8017 -1.6570 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.8120 5.8616 -2.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5096 6.5682 -2.2642 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0889 5.9108 -3.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3612 6.7550 -4.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3631 6.6595 -1.2349 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1578 5.3660 -0.9182 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5014 5.4252 -0.3874 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4852 5.0800 -1.5170 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6337 6.2101 -2.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8591 4.7356 -0.9444 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.7760 4.5178 -2.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1304 4.6906 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7370 3.5362 0.0415 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3865 3.2719 0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5933 4.4111 0.7699 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0387 5.0476 2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2242 5.8272 1.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6322 6.4170 3.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8036 7.3038 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8576 6.5936 0.6247 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2091 7.3454 1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8926 8.5908 1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0702 9.6347 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7589 3.7239 -0.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2858 2.3987 -0.4429 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.5582 1.7694 -1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4419 2.5392 -2.6506 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7603 2.6480 -2.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0651 -1.7450 -0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9723 -3.0199 0.0719 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.1048 -3.9092 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3687 -3.4195 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4580 -4.0647 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6673 -5.2602 -1.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4994 -6.0320 -1.2902 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7898 -7.1661 -2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4067 -7.8786 -2.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1862 -8.8375 -3.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5615 -5.6688 0.5544 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2162 -6.6671 1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2833 -7.2451 2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7469 -5.3653 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4097 -3.9766 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3734 -3.2680 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7689 -2.0887 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6577 0.1457 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5655 -2.5924 3.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3839 -1.2678 4.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7400 -1.7688 4.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0559 0.6461 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4279 1.5296 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8028 1.9143 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4517 -0.2492 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1864 1.1010 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7712 1.3725 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0826 -1.1380 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9986 -1.9621 -2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6438 -0.3053 -2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1209 -2.4575 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0148 -3.5667 -2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4651 -5.1568 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2057 -5.8216 -4.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1143 -4.8421 -5.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6903 -4.1743 -4.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2740 -6.1217 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7073 -7.4240 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9115 -5.6941 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6157 -7.2328 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1305 -7.9537 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3383 -7.8131 3.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8638 -8.5999 3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4050 -9.0926 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4349 -6.3087 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6051 -3.8429 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7305 -3.1659 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1265 -3.1413 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1205 -0.6102 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6938 -2.6422 2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6504 -0.8706 3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7383 -1.9191 3.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7015 -0.3598 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3281 1.5483 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9144 1.6950 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6398 1.0876 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9940 4.2153 2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3642 5.8181 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3666 5.1698 2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7011 5.6525 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9892 3.9833 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5093 7.3908 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4406 4.7420 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6048 6.1685 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8636 7.5783 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9815 7.5999 -4.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0834 6.1784 -5.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5565 7.1266 -3.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4295 7.2819 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6869 6.4410 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0930 4.2618 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1975 5.8599 -3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2083 5.6208 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3828 4.0827 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3218 5.7478 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7739 4.3883 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3565 3.7627 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5962 3.9949 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2291 4.2655 2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2402 5.7047 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8564 7.0959 3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5439 7.0006 2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8585 5.6407 3.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4694 5.6206 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3055 7.5252 2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8749 6.7228 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5980 10.5820 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8980 9.5041 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1157 9.6860 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2507 2.4831 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9705 0.7562 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6166 1.6969 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1575 1.6657 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3967 3.0766 -2.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7850 3.3227 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1361 -2.9067 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9907 -4.9448 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0973 -3.8796 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4147 -5.1457 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3871 -3.6791 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4511 -3.8458 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1802 -5.3527 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5410 -7.8682 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2107 -6.7264 -3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1291 -9.3553 -3.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5617 -9.5701 -3.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1375 -8.3440 -4.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3344 -6.1051 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9161 -8.1644 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6137 -6.5784 3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1170 -7.5091 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 13 17 1 0 + 3 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 18 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 26 28 1 0 + 28 29 1 0 + 29 30 1 0 + 28 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 34 36 1 0 + 36 37 1 0 + 37 38 1 0 + 36 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 42 44 1 0 + 44 45 1 0 + 45 46 1 0 + 44 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 50 52 1 0 + 52 53 1 0 + 53 54 1 0 + 52 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 58 60 1 0 + 60 61 1 0 + 61 62 1 0 + 60 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 55 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 47 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 77 78 1 0 + 39 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 1 0 + 82 83 1 0 + 31 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 1 0 + 87 88 1 0 + 23 89 1 0 + 89 90 1 0 + 90 91 1 0 + 89 2 1 0 + 17 5 1 0 + 63 12 1 0 + 85 25 1 0 + 80 33 1 0 + 75 41 1 0 + 70 49 1 0 + 65 57 1 0 + 1 92 1 0 + 2 93 1 1 + 3 94 1 6 + 5 95 1 1 + 6 96 1 1 + 8 97 1 0 + 8 98 1 0 + 8 99 1 0 + 9100 1 6 + 10101 1 0 + 11102 1 1 + 13103 1 6 + 14104 1 0 + 14105 1 0 + 16106 1 0 + 16107 1 0 + 16108 1 0 + 18109 1 6 + 19110 1 0 + 19111 1 0 + 21112 1 0 + 21113 1 0 + 21114 1 0 + 23115 1 6 + 25116 1 6 + 26117 1 1 + 27118 1 0 + 28119 1 6 + 30120 1 0 + 30121 1 0 + 30122 1 0 + 31123 1 6 + 33124 1 6 + 34125 1 1 + 35126 1 0 + 36127 1 1 + 38128 1 0 + 38129 1 0 + 38130 1 0 + 39131 1 6 + 41132 1 6 + 42133 1 1 + 43134 1 0 + 44135 1 1 + 46136 1 0 + 46137 1 0 + 46138 1 0 + 47139 1 6 + 49140 1 6 + 50141 1 1 + 51142 1 0 + 52143 1 6 + 54144 1 0 + 54145 1 0 + 54146 1 0 + 55147 1 6 + 57148 1 1 + 58149 1 6 + 59150 1 0 + 60151 1 1 + 62152 1 0 + 62153 1 0 + 62154 1 0 + 63155 1 1 + 65156 1 1 + 66157 1 0 + 66158 1 0 + 68159 1 0 + 68160 1 0 + 68161 1 0 + 70162 1 1 + 71163 1 0 + 71164 1 0 + 73165 1 0 + 73166 1 0 + 73167 1 0 + 75168 1 1 + 76169 1 0 + 76170 1 0 + 78171 1 0 + 78172 1 0 + 78173 1 0 + 80174 1 1 + 81175 1 0 + 81176 1 0 + 83177 1 0 + 83178 1 0 + 83179 1 0 + 85180 1 6 + 86181 1 0 + 86182 1 0 + 88183 1 0 + 88184 1 0 + 88185 1 0 + 89186 1 6 + 91187 1 0 + 91188 1 0 + 91189 1 0 +M END diff --git a/structures_3d/QGKBSGBYSPTPKJ-SQSHXVFYSA-N.xyz b/structures_3d/QGKBSGBYSPTPKJ-SQSHXVFYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e755851c63d0a218abd85777b3c39bf2d3196c8a --- /dev/null +++ b/structures_3d/QGKBSGBYSPTPKJ-SQSHXVFYSA-N.xyz @@ -0,0 +1,191 @@ +189 + +O 5.372075 -4.522176 1.799127 +C 4.100366 -4.345800 1.128552 +C 4.326532 -3.273435 0.035375 +O 4.027155 -1.985390 0.624325 +C 5.167072 -1.351004 1.203589 +C 4.753883 -0.256234 2.199761 +O 3.856762 -0.682260 3.246537 +C 4.430244 -1.628457 4.137577 +C 4.067491 0.912299 1.469430 +O 3.916900 1.957875 2.457123 +C 4.905557 1.414676 0.272874 +O 4.223854 2.341768 -0.584710 +C 5.331317 0.209237 -0.596052 +C 6.270303 0.635528 -1.736264 +O 6.588301 -0.496472 -2.567434 +C 7.898641 -0.995563 -2.322586 +O 6.008940 -0.786357 0.193185 +C 3.423230 -3.447040 -1.202707 +C 4.136588 -4.151085 -2.369324 +O 3.232566 -4.259441 -3.474158 +C 3.854457 -4.804664 -4.628230 +O 2.201386 -4.087383 -0.853697 +C 2.291648 -5.389664 -0.305484 +O 1.130109 -5.524552 0.518947 +C 0.168780 -6.478525 0.025302 +C -0.829914 -6.617967 1.195590 +O -0.262320 -7.592128 2.091494 +C -2.224492 -7.012275 0.684065 +O -3.233754 -7.233676 1.681910 +C -2.924796 -8.240697 2.637259 +C -2.705806 -5.880524 -0.282194 +O -3.400390 -4.862422 0.464715 +C -3.605929 -3.640974 -0.264822 +C -2.445297 -2.668987 0.066778 +O -1.713274 -2.366073 -1.131665 +C -2.923114 -1.358218 0.710759 +O -3.345652 -1.554264 2.077349 +C -2.289928 -1.759843 3.003695 +C -4.104065 -0.784804 -0.128705 +O -4.809050 0.222080 0.604331 +C -4.330577 1.556279 0.427678 +C -4.232081 2.202066 1.840206 +O -2.907534 2.001191 2.366614 +C -4.532894 3.721152 1.825021 +O -5.949264 3.873231 2.048837 +C -6.347414 5.207095 2.339041 +C -4.043680 4.273074 0.459300 +O -4.144076 5.699198 0.408817 +C -3.089704 6.399075 -0.281636 +C -2.699728 5.801650 -1.657015 +O -3.811973 5.861560 -2.566124 +C -1.509603 6.568195 -2.264184 +O -1.088949 5.910764 -3.473746 +C -0.361169 6.754969 -4.349675 +C -0.363091 6.659491 -1.234894 +O 0.157801 5.365954 -0.918214 +C 1.501430 5.425156 -0.387416 +C 2.485242 5.079958 -1.517018 +O 2.633731 6.210135 -2.407658 +C 3.859140 4.735624 -0.944449 +O 4.776035 4.517823 -2.036970 +C 6.130435 4.690638 -1.646156 +C 3.736973 3.536213 0.041516 +O 2.386542 3.271913 0.427553 +C 1.593308 4.411113 0.769924 +C 2.038719 5.047587 2.097228 +O 3.224245 5.827175 1.924917 +C 3.632157 6.416961 3.150965 +O -0.803611 7.303828 -0.038591 +C -1.857578 6.593581 0.624673 +C -2.209143 7.345393 1.926591 +O -2.892576 8.590841 1.735660 +C -2.070203 9.634695 1.232035 +O -4.758940 3.723919 -0.643759 +C -5.285780 2.398671 -0.442887 +C -5.558245 1.769405 -1.823000 +O -6.441941 2.539239 -2.650574 +C -7.760296 2.648037 -2.137192 +O -5.065137 -1.745011 -0.572986 +C -4.972263 -3.019946 0.071857 +C -6.104791 -3.909203 -0.475492 +O -7.368655 -3.419455 -0.005604 +C -8.457998 -4.064690 -0.647484 +O -1.667294 -5.260179 -1.039448 +C -0.499371 -6.031969 -1.290189 +C -0.789845 -7.166146 -2.288258 +O 0.406717 -7.878587 -2.594856 +C 0.186214 -8.837515 -3.622297 +C 3.561497 -5.668780 0.554433 +O 3.216218 -6.667117 1.545079 +C 4.283311 -7.245105 2.269953 +H 5.746864 -5.365302 1.509747 +H 3.409702 -3.976646 1.897817 +H 5.373448 -3.268026 -0.293804 +H 5.768923 -2.088661 1.741483 +H 5.657650 0.145712 2.678974 +H 4.565515 -2.592370 3.644131 +H 5.383936 -1.267805 4.532539 +H 3.740007 -1.768817 4.977398 +H 3.055859 0.646097 1.149229 +H 3.427926 1.529647 3.192181 +H 5.802776 1.914317 0.660756 +H 4.451707 -0.249185 -1.064089 +H 7.186429 1.101021 -1.343160 +H 5.771206 1.372467 -2.378513 +H 8.082583 -1.137993 -1.252711 +H 7.998601 -1.962075 -2.823763 +H 8.643845 -0.305323 -2.733928 +H 3.120948 -2.457500 -1.562613 +H 5.014836 -3.566656 -2.671400 +H 4.465118 -5.156838 -2.096267 +H 4.205676 -5.821611 -4.424571 +H 3.114348 -4.842075 -5.435407 +H 4.690251 -4.174292 -4.947317 +H 2.273973 -6.121653 -1.122539 +H 0.707326 -7.424000 -0.113778 +H -0.911465 -5.694082 1.780784 +H 0.615731 -7.232807 2.341309 +H -2.130491 -7.953726 0.130782 +H -2.338284 -7.813099 3.456450 +H -3.863846 -8.599950 3.069522 +H -2.404998 -9.092554 2.187081 +H -3.434876 -6.308722 -0.984003 +H -3.605121 -3.842945 -1.345885 +H -1.730500 -3.165904 0.731534 +H -1.126479 -3.141252 -1.266594 +H -2.120517 -0.610184 0.715763 +H -1.693829 -2.642240 2.758766 +H -1.650439 -0.870588 3.056120 +H -2.738320 -1.919148 3.990161 +H -3.701457 -0.359782 -1.057435 +H -3.328144 1.548307 -0.023830 +H -4.914385 1.695005 2.531908 +H -2.639837 1.087600 2.138014 +H -3.993976 4.215307 2.645475 +H -6.364170 5.818057 1.433011 +H -7.366594 5.169814 2.734160 +H -5.701089 5.652503 3.102342 +H -2.989211 3.983331 0.362685 +H -3.509261 7.390848 -0.490625 +H -2.440617 4.742016 -1.585243 +H -4.604788 6.168549 -2.083259 +H -1.863634 7.578313 -2.517025 +H -0.981475 7.599936 -4.671811 +H -0.083351 6.178351 -5.234353 +H 0.556467 7.126590 -3.883934 +H 0.429548 7.281940 -1.663860 +H 1.686866 6.441003 -0.014295 +H 2.093023 4.261758 -2.134150 +H 3.197549 5.859929 -3.127576 +H 4.208260 5.620802 -0.395405 +H 6.382826 4.082667 -0.768495 +H 6.321753 5.747778 -1.426285 +H 6.773863 4.388335 -2.476234 +H 4.356542 3.762658 0.916964 +H 0.596235 3.994860 0.954116 +H 2.229051 4.265462 2.836144 +H 1.240246 5.704650 2.464294 +H 2.856360 7.095944 3.529117 +H 4.543860 7.000637 2.969017 +H 3.858526 5.640691 3.894377 +H -1.469402 5.620595 0.944429 +H -1.305545 7.525235 2.525838 +H -2.874866 6.722847 2.533810 +H -2.598005 10.582008 1.374533 +H -1.897968 9.504136 0.159802 +H -1.115702 9.686017 1.770509 +H -6.250669 2.483144 0.065406 +H -5.970480 0.756180 -1.731181 +H -4.616586 1.696885 -2.378205 +H -8.157543 1.665740 -1.859744 +H -8.396672 3.076621 -2.915872 +H -7.785012 3.322702 -1.277315 +H -5.136098 -2.906742 1.150540 +H -5.990721 -4.944813 -0.136133 +H -6.097262 -3.879557 -1.571939 +H -8.414724 -5.145674 -0.483898 +H -9.387123 -3.679120 -0.222274 +H -8.451063 -3.845808 -1.720323 +H 0.180185 -5.352713 -1.815998 +H -1.540970 -7.868186 -1.903733 +H -1.210682 -6.726365 -3.201128 +H 1.129120 -9.355303 -3.818043 +H -0.561723 -9.570142 -3.304551 +H -0.137481 -8.344012 -4.543572 +H 4.334388 -6.105099 -0.092597 +H 3.916145 -8.164436 2.733553 +H 4.613731 -6.578411 3.069927 +H 5.117032 -7.509077 1.614136 diff --git a/structures_3d/QGZKDVFQNNGYKY-UHFFFAOYSA-O.pdb b/structures_3d/QGZKDVFQNNGYKY-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9145cf58ba81e8ca52575bea6389af49ee58c1c8 --- /dev/null +++ b/structures_3d/QGZKDVFQNNGYKY-UHFFFAOYSA-O.pdb @@ -0,0 +1,7 @@ +HETATM 1 N1 UNL 1 -0.000 0.000 0.000 1.00 0.00 N1+ +HETATM 2 H1 UNL 1 -0.633 0.806 -0.069 1.00 0.00 H +HETATM 3 H2 UNL 1 -0.375 -0.778 -0.556 1.00 0.00 H +HETATM 4 H3 UNL 1 0.081 -0.289 0.982 1.00 0.00 H +HETATM 5 H4 UNL 1 0.926 0.261 -0.358 1.00 0.00 H +CONECT 1 2 3 4 5 +END diff --git a/structures_3d/QGZKDVFQNNGYKY-UHFFFAOYSA-O.sdf b/structures_3d/QGZKDVFQNNGYKY-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f78f3b8583119f5b08aaff5a62563c4c586de648 --- /dev/null +++ b/structures_3d/QGZKDVFQNNGYKY-UHFFFAOYSA-O.sdf @@ -0,0 +1,15 @@ + + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6329 0.8056 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3746 -0.7780 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0811 -0.2886 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9264 0.2610 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/QGZKDVFQNNGYKY-UHFFFAOYSA-O.xyz b/structures_3d/QGZKDVFQNNGYKY-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f04fcc773928aa3ccfcae1e0fb9fdf9ca9e9e752 --- /dev/null +++ b/structures_3d/QGZKDVFQNNGYKY-UHFFFAOYSA-O.xyz @@ -0,0 +1,7 @@ +5 + +N -0.000000 0.000000 0.000000 +H -0.632900 0.805566 -0.068828 +H -0.374573 -0.777985 -0.555581 +H 0.081078 -0.288627 0.982017 +H 0.926394 0.261046 -0.357609 diff --git a/structures_3d/QHBLEQFVFZWZKB-UHFFFAOYSA-N.pdb b/structures_3d/QHBLEQFVFZWZKB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e4e3bd1917759eb919bb9f14477b4da69faf3c4b --- /dev/null +++ b/structures_3d/QHBLEQFVFZWZKB-UHFFFAOYSA-N.pdb @@ -0,0 +1,458 @@ +HETATM 1 O1 UNL 1 -7.809 -1.530 1.074 1.00 0.00 O +HETATM 2 C1 UNL 1 -6.595 -1.448 1.083 1.00 0.00 C +HETATM 3 N1 UNL 1 -5.715 -2.329 0.465 1.00 0.00 N +HETATM 4 C2 UNL 1 -6.176 -3.496 -0.252 1.00 0.00 C +HETATM 5 C3 UNL 1 -6.956 -4.469 0.599 1.00 0.00 C +HETATM 6 C4 UNL 1 -8.114 -5.070 0.072 1.00 0.00 C +HETATM 7 C5 UNL 1 -8.842 -5.988 0.828 1.00 0.00 C +HETATM 8 C6 UNL 1 -8.431 -6.291 2.126 1.00 0.00 C +HETATM 9 C7 UNL 1 -9.228 -7.238 2.915 1.00 0.00 C +HETATM 10 O2 UNL 1 -9.588 -6.705 4.091 1.00 0.00 O +HETATM 11 O3 UNL 1 -9.627 -8.327 2.543 1.00 0.00 O +HETATM 12 C8 UNL 1 -7.287 -5.701 2.667 1.00 0.00 C +HETATM 13 C9 UNL 1 -6.542 -4.810 1.894 1.00 0.00 C +HETATM 14 C10 UNL 1 -4.392 -1.753 0.352 1.00 0.00 C +HETATM 15 C11 UNL 1 -4.468 -0.483 1.264 1.00 0.00 C +HETATM 16 N2 UNL 1 -4.145 0.614 0.376 1.00 0.00 N +HETATM 17 C12 UNL 1 -4.298 1.990 0.800 1.00 0.00 C +HETATM 18 N3 UNL 1 -3.359 2.964 0.300 1.00 0.00 N +HETATM 19 C13 UNL 1 -2.509 3.633 1.177 1.00 0.00 C +HETATM 20 O4 UNL 1 -2.333 3.353 2.354 1.00 0.00 O +HETATM 21 C14 UNL 1 -4.079 0.172 -0.942 1.00 0.00 C +HETATM 22 N4 UNL 1 -4.100 -1.221 -0.952 1.00 0.00 N +HETATM 23 C15 UNL 1 -3.815 -2.031 -2.119 1.00 0.00 C +HETATM 24 N5 UNL 1 -2.693 -2.922 -1.902 1.00 0.00 N +HETATM 25 C16 UNL 1 -1.390 -2.441 -1.982 1.00 0.00 C +HETATM 26 N6 UNL 1 -0.513 -3.494 -1.748 1.00 0.00 N +HETATM 27 C17 UNL 1 0.922 -3.315 -1.797 1.00 0.00 C +HETATM 28 N7 UNL 1 1.541 -3.008 -0.517 1.00 0.00 N +HETATM 29 C18 UNL 1 1.756 -1.661 -0.202 1.00 0.00 C +HETATM 30 N8 UNL 1 3.005 -1.523 0.394 1.00 0.00 N +HETATM 31 C19 UNL 1 3.379 -0.287 1.023 1.00 0.00 C +HETATM 32 N9 UNL 1 3.575 0.829 0.128 1.00 0.00 N +HETATM 33 C20 UNL 1 2.802 1.971 0.224 1.00 0.00 C +HETATM 34 N10 UNL 1 3.546 3.053 -0.236 1.00 0.00 N +HETATM 35 C21 UNL 1 3.055 4.401 -0.408 1.00 0.00 C +HETATM 36 N11 UNL 1 2.170 4.914 0.604 1.00 0.00 N +HETATM 37 C22 UNL 1 0.970 5.519 0.271 1.00 0.00 C +HETATM 38 N12 UNL 1 0.161 5.577 1.397 1.00 0.00 N +HETATM 39 C23 UNL 1 -1.261 5.768 1.248 1.00 0.00 C +HETATM 40 N13 UNL 1 -1.940 4.711 0.535 1.00 0.00 N +HETATM 41 C24 UNL 1 -2.476 4.868 -0.806 1.00 0.00 C +HETATM 42 C25 UNL 1 -3.588 3.770 -0.884 1.00 0.00 C +HETATM 43 N14 UNL 1 -4.826 4.542 -0.825 1.00 0.00 N +HETATM 44 C26 UNL 1 -6.097 4.029 -1.310 1.00 0.00 C +HETATM 45 C27 UNL 1 -6.330 4.241 -2.792 1.00 0.00 C +HETATM 46 C28 UNL 1 -5.864 3.316 -3.734 1.00 0.00 C +HETATM 47 C29 UNL 1 -6.061 3.532 -5.101 1.00 0.00 C +HETATM 48 C30 UNL 1 -6.728 4.681 -5.546 1.00 0.00 C +HETATM 49 C31 UNL 1 -6.889 4.989 -6.989 1.00 0.00 C +HETATM 50 O5 UNL 1 -6.395 4.018 -7.777 1.00 0.00 O +HETATM 51 O6 UNL 1 -7.357 6.010 -7.461 1.00 0.00 O +HETATM 52 C32 UNL 1 -7.218 5.597 -4.609 1.00 0.00 C +HETATM 53 C33 UNL 1 -7.016 5.378 -3.242 1.00 0.00 C +HETATM 54 C34 UNL 1 -4.568 5.912 -0.876 1.00 0.00 C +HETATM 55 N15 UNL 1 -3.200 6.104 -0.979 1.00 0.00 N +HETATM 56 C35 UNL 1 -2.601 7.305 -1.547 1.00 0.00 C +HETATM 57 C36 UNL 1 -3.044 7.543 -2.973 1.00 0.00 C +HETATM 58 C37 UNL 1 -4.111 8.414 -3.233 1.00 0.00 C +HETATM 59 C38 UNL 1 -4.658 8.525 -4.510 1.00 0.00 C +HETATM 60 C39 UNL 1 -4.120 7.771 -5.564 1.00 0.00 C +HETATM 61 C40 UNL 1 -4.789 7.685 -6.885 1.00 0.00 C +HETATM 62 O7 UNL 1 -5.996 8.286 -6.879 1.00 0.00 O +HETATM 63 O8 UNL 1 -4.393 7.025 -7.827 1.00 0.00 O +HETATM 64 C41 UNL 1 -3.006 6.956 -5.329 1.00 0.00 C +HETATM 65 C42 UNL 1 -2.466 6.839 -4.043 1.00 0.00 C +HETATM 66 O9 UNL 1 -5.413 6.796 -0.889 1.00 0.00 O +HETATM 67 O10 UNL 1 0.653 5.890 -0.849 1.00 0.00 O +HETATM 68 C43 UNL 1 2.210 4.587 2.002 1.00 0.00 C +HETATM 69 C44 UNL 1 0.749 4.838 2.488 1.00 0.00 C +HETATM 70 N16 UNL 1 0.952 5.571 3.715 1.00 0.00 N +HETATM 71 C45 UNL 1 -0.088 5.941 4.664 1.00 0.00 C +HETATM 72 C46 UNL 1 -0.062 7.446 4.873 1.00 0.00 C +HETATM 73 C47 UNL 1 0.683 7.991 5.929 1.00 0.00 C +HETATM 74 C48 UNL 1 0.939 9.364 5.993 1.00 0.00 C +HETATM 75 C49 UNL 1 0.429 10.213 5.011 1.00 0.00 C +HETATM 76 C50 UNL 1 0.763 11.657 4.964 1.00 0.00 C +HETATM 77 O11 UNL 1 1.710 12.002 5.854 1.00 0.00 O +HETATM 78 O12 UNL 1 0.295 12.472 4.188 1.00 0.00 O +HETATM 79 C51 UNL 1 -0.375 9.687 3.993 1.00 0.00 C +HETATM 80 C52 UNL 1 -0.620 8.313 3.926 1.00 0.00 C +HETATM 81 C53 UNL 1 2.306 5.715 3.990 1.00 0.00 C +HETATM 82 N17 UNL 1 3.021 5.470 2.816 1.00 0.00 N +HETATM 83 C54 UNL 1 4.469 5.405 2.843 1.00 0.00 C +HETATM 84 C55 UNL 1 5.093 6.722 3.269 1.00 0.00 C +HETATM 85 C56 UNL 1 5.729 6.825 4.518 1.00 0.00 C +HETATM 86 C57 UNL 1 6.204 8.059 4.976 1.00 0.00 C +HETATM 87 C58 UNL 1 6.046 9.206 4.198 1.00 0.00 C +HETATM 88 C59 UNL 1 6.492 10.544 4.660 1.00 0.00 C +HETATM 89 O13 UNL 1 6.900 10.544 5.944 1.00 0.00 O +HETATM 90 O14 UNL 1 6.494 11.566 3.998 1.00 0.00 O +HETATM 91 C60 UNL 1 5.445 9.104 2.934 1.00 0.00 C +HETATM 92 C61 UNL 1 4.968 7.870 2.476 1.00 0.00 C +HETATM 93 O15 UNL 1 2.790 5.964 5.086 1.00 0.00 O +HETATM 94 O16 UNL 1 1.690 2.037 0.725 1.00 0.00 O +HETATM 95 C62 UNL 1 4.804 1.083 -0.577 1.00 0.00 C +HETATM 96 C63 UNL 1 4.730 2.597 -0.917 1.00 0.00 C +HETATM 97 N18 UNL 1 4.646 2.644 -2.357 1.00 0.00 N +HETATM 98 C64 UNL 1 5.131 3.778 -3.128 1.00 0.00 C +HETATM 99 C65 UNL 1 6.647 3.856 -3.124 1.00 0.00 C +HETATM 100 C66 UNL 1 7.394 3.138 -4.075 1.00 0.00 C +HETATM 101 C67 UNL 1 8.790 3.136 -4.032 1.00 0.00 C +HETATM 102 C68 UNL 1 9.470 3.845 -3.040 1.00 0.00 C +HETATM 103 C69 UNL 1 10.953 3.773 -3.002 1.00 0.00 C +HETATM 104 O17 UNL 1 11.478 4.531 -2.023 1.00 0.00 O +HETATM 105 O18 UNL 1 11.660 3.106 -3.735 1.00 0.00 O +HETATM 106 C70 UNL 1 8.733 4.589 -2.102 1.00 0.00 C +HETATM 107 C71 UNL 1 7.336 4.596 -2.152 1.00 0.00 C +HETATM 108 C72 UNL 1 4.754 1.356 -2.900 1.00 0.00 C +HETATM 109 N19 UNL 1 4.860 0.434 -1.856 1.00 0.00 N +HETATM 110 C73 UNL 1 5.497 -0.844 -2.061 1.00 0.00 C +HETATM 111 C74 UNL 1 7.001 -0.718 -2.184 1.00 0.00 C +HETATM 112 C75 UNL 1 7.588 -0.613 -3.456 1.00 0.00 C +HETATM 113 C76 UNL 1 8.958 -0.401 -3.601 1.00 0.00 C +HETATM 114 C77 UNL 1 9.769 -0.271 -2.470 1.00 0.00 C +HETATM 115 C78 UNL 1 11.207 0.079 -2.577 1.00 0.00 C +HETATM 116 O19 UNL 1 11.601 0.201 -3.855 1.00 0.00 O +HETATM 117 O20 UNL 1 11.948 0.304 -1.638 1.00 0.00 O +HETATM 118 C79 UNL 1 9.201 -0.407 -1.194 1.00 0.00 C +HETATM 119 C80 UNL 1 7.831 -0.634 -1.054 1.00 0.00 C +HETATM 120 O21 UNL 1 4.856 1.088 -4.086 1.00 0.00 O +HETATM 121 O22 UNL 1 0.968 -0.755 -0.419 1.00 0.00 O +HETATM 122 C81 UNL 1 2.594 -3.817 0.055 1.00 0.00 C +HETATM 123 C82 UNL 1 3.517 -2.806 0.792 1.00 0.00 C +HETATM 124 N20 UNL 1 3.377 -3.128 2.194 1.00 0.00 N +HETATM 125 C83 UNL 1 4.313 -2.744 3.235 1.00 0.00 C +HETATM 126 C84 UNL 1 5.615 -3.531 3.243 1.00 0.00 C +HETATM 127 C85 UNL 1 5.893 -4.404 4.302 1.00 0.00 C +HETATM 128 C86 UNL 1 7.118 -5.078 4.376 1.00 0.00 C +HETATM 129 C87 UNL 1 8.076 -4.897 3.370 1.00 0.00 C +HETATM 130 C88 UNL 1 9.366 -5.615 3.481 1.00 0.00 C +HETATM 131 O23 UNL 1 9.966 -5.759 2.289 1.00 0.00 O +HETATM 132 O24 UNL 1 9.851 -6.046 4.509 1.00 0.00 O +HETATM 133 C89 UNL 1 7.807 -4.043 2.301 1.00 0.00 C +HETATM 134 C90 UNL 1 6.593 -3.344 2.248 1.00 0.00 C +HETATM 135 C91 UNL 1 2.545 -4.231 2.367 1.00 0.00 C +HETATM 136 N21 UNL 1 2.103 -4.655 1.118 1.00 0.00 N +HETATM 137 C92 UNL 1 1.563 -5.975 0.909 1.00 0.00 C +HETATM 138 C93 UNL 1 2.619 -7.051 1.035 1.00 0.00 C +HETATM 139 C94 UNL 1 2.832 -7.668 2.277 1.00 0.00 C +HETATM 140 C95 UNL 1 3.841 -8.623 2.441 1.00 0.00 C +HETATM 141 C96 UNL 1 4.652 -8.975 1.357 1.00 0.00 C +HETATM 142 C97 UNL 1 5.704 -10.000 1.574 1.00 0.00 C +HETATM 143 O25 UNL 1 6.422 -10.251 0.462 1.00 0.00 O +HETATM 144 O26 UNL 1 5.932 -10.591 2.609 1.00 0.00 O +HETATM 145 C98 UNL 1 4.442 -8.370 0.112 1.00 0.00 C +HETATM 146 C99 UNL 1 3.432 -7.415 -0.048 1.00 0.00 C +HETATM 147 O27 UNL 1 2.298 -4.772 3.430 1.00 0.00 O +HETATM 148 O28 UNL 1 -1.090 -1.286 -2.233 1.00 0.00 O +HETATM 149 CA0 UNL 1 -2.710 -4.362 -2.024 1.00 0.00 C +HETATM 150 CA1 UNL 1 -1.204 -4.762 -1.842 1.00 0.00 C +HETATM 151 N22 UNL 1 -0.892 -5.485 -3.052 1.00 0.00 N +HETATM 152 CA2 UNL 1 0.153 -6.485 -3.170 1.00 0.00 C +HETATM 153 CA3 UNL 1 -0.286 -7.898 -2.838 1.00 0.00 C +HETATM 154 CA4 UNL 1 -0.467 -8.833 -3.868 1.00 0.00 C +HETATM 155 CA5 UNL 1 -0.824 -10.153 -3.583 1.00 0.00 C +HETATM 156 CA6 UNL 1 -0.990 -10.568 -2.256 1.00 0.00 C +HETATM 157 CA7 UNL 1 -1.329 -11.988 -1.995 1.00 0.00 C +HETATM 158 O29 UNL 1 -1.326 -12.293 -0.681 1.00 0.00 O +HETATM 159 O30 UNL 1 -1.568 -12.829 -2.842 1.00 0.00 O +HETATM 160 CA8 UNL 1 -0.832 -9.637 -1.221 1.00 0.00 C +HETATM 161 CA9 UNL 1 -0.489 -8.314 -1.513 1.00 0.00 C +HETATM 162 CB0 UNL 1 -1.944 -5.445 -3.952 1.00 0.00 C +HETATM 163 N23 UNL 1 -3.043 -4.833 -3.350 1.00 0.00 N +HETATM 164 CB1 UNL 1 -4.390 -5.248 -3.735 1.00 0.00 C +HETATM 165 CB2 UNL 1 -4.848 -6.554 -3.092 1.00 0.00 C +HETATM 166 CB3 UNL 1 -4.065 -7.713 -3.157 1.00 0.00 C +HETATM 167 CB4 UNL 1 -4.493 -8.918 -2.598 1.00 0.00 C +HETATM 168 CB5 UNL 1 -5.739 -8.990 -1.981 1.00 0.00 C +HETATM 169 CB6 UNL 1 -6.231 -10.266 -1.430 1.00 0.00 C +HETATM 170 O31 UNL 1 -5.237 -11.028 -0.936 1.00 0.00 O +HETATM 171 O32 UNL 1 -7.393 -10.622 -1.391 1.00 0.00 O +HETATM 172 CB7 UNL 1 -6.563 -7.861 -1.952 1.00 0.00 C +HETATM 173 CB8 UNL 1 -6.117 -6.653 -2.507 1.00 0.00 C +HETATM 174 O33 UNL 1 -1.941 -5.965 -5.063 1.00 0.00 O +HETATM 175 O34 UNL 1 -4.058 0.880 -1.939 1.00 0.00 O +HETATM 176 N24 UNL 1 -5.835 -0.497 1.753 1.00 0.00 N +HETATM 177 CB9 UNL 1 -6.413 0.502 2.627 1.00 0.00 C +HETATM 178 CC0 UNL 1 -7.285 -0.077 3.720 1.00 0.00 C +HETATM 179 CC1 UNL 1 -8.657 0.206 3.752 1.00 0.00 C +HETATM 180 CC2 UNL 1 -9.467 -0.325 4.765 1.00 0.00 C +HETATM 181 CC3 UNL 1 -8.908 -1.136 5.759 1.00 0.00 C +HETATM 182 CC4 UNL 1 -9.805 -1.669 6.814 1.00 0.00 C +HETATM 183 O35 UNL 1 -9.155 -2.407 7.727 1.00 0.00 O +HETATM 184 O36 UNL 1 -11.005 -1.478 6.890 1.00 0.00 O +HETATM 185 CC5 UNL 1 -7.539 -1.424 5.729 1.00 0.00 C +HETATM 186 CC6 UNL 1 -6.733 -0.904 4.707 1.00 0.00 C +HETATM 187 H1 UNL 1 -6.778 -3.145 -1.100 1.00 0.00 H +HETATM 188 H2 UNL 1 -5.312 -4.038 -0.640 1.00 0.00 H +HETATM 189 H3 UNL 1 -8.471 -4.817 -0.924 1.00 0.00 H +HETATM 190 H4 UNL 1 -9.737 -6.449 0.416 1.00 0.00 H +HETATM 191 H5 UNL 1 -10.161 -7.381 4.503 1.00 0.00 H +HETATM 192 H6 UNL 1 -6.975 -5.936 3.683 1.00 0.00 H +HETATM 193 H7 UNL 1 -5.643 -4.364 2.319 1.00 0.00 H +HETATM 194 H8 UNL 1 -3.624 -2.465 0.677 1.00 0.00 H +HETATM 195 H9 UNL 1 -3.765 -0.521 2.102 1.00 0.00 H +HETATM 196 H10 UNL 1 -4.192 1.982 1.885 1.00 0.00 H +HETATM 197 H11 UNL 1 -5.325 2.302 0.602 1.00 0.00 H +HETATM 198 H12 UNL 1 -3.593 -1.386 -2.977 1.00 0.00 H +HETATM 199 H13 UNL 1 -4.707 -2.606 -2.362 1.00 0.00 H +HETATM 200 H14 UNL 1 1.144 -2.501 -2.497 1.00 0.00 H +HETATM 201 H15 UNL 1 1.387 -4.212 -2.200 1.00 0.00 H +HETATM 202 H16 UNL 1 2.623 -0.045 1.776 1.00 0.00 H +HETATM 203 H17 UNL 1 4.338 -0.422 1.532 1.00 0.00 H +HETATM 204 H18 UNL 1 3.925 5.070 -0.406 1.00 0.00 H +HETATM 205 H19 UNL 1 2.584 4.476 -1.397 1.00 0.00 H +HETATM 206 H20 UNL 1 -1.396 6.724 0.732 1.00 0.00 H +HETATM 207 H21 UNL 1 -1.711 5.884 2.234 1.00 0.00 H +HETATM 208 H22 UNL 1 -1.692 4.731 -1.555 1.00 0.00 H +HETATM 209 H23 UNL 1 -3.518 3.201 -1.811 1.00 0.00 H +HETATM 210 H24 UNL 1 -6.895 4.526 -0.742 1.00 0.00 H +HETATM 211 H25 UNL 1 -6.185 2.961 -1.090 1.00 0.00 H +HETATM 212 H26 UNL 1 -5.340 2.420 -3.411 1.00 0.00 H +HETATM 213 H27 UNL 1 -5.673 2.806 -5.807 1.00 0.00 H +HETATM 214 H28 UNL 1 -6.418 4.397 -8.681 1.00 0.00 H +HETATM 215 H29 UNL 1 -7.736 6.499 -4.928 1.00 0.00 H +HETATM 216 H30 UNL 1 -7.382 6.114 -2.526 1.00 0.00 H +HETATM 217 H31 UNL 1 -1.508 7.243 -1.504 1.00 0.00 H +HETATM 218 H32 UNL 1 -2.905 8.152 -0.919 1.00 0.00 H +HETATM 219 H33 UNL 1 -4.586 8.955 -2.412 1.00 0.00 H +HETATM 220 H34 UNL 1 -5.527 9.155 -4.668 1.00 0.00 H +HETATM 221 H35 UNL 1 -6.527 7.771 -7.530 1.00 0.00 H +HETATM 222 H36 UNL 1 -2.581 6.365 -6.142 1.00 0.00 H +HETATM 223 H37 UNL 1 -1.631 6.166 -3.874 1.00 0.00 H +HETATM 224 H38 UNL 1 2.523 3.566 2.230 1.00 0.00 H +HETATM 225 H39 UNL 1 0.221 3.893 2.656 1.00 0.00 H +HETATM 226 H40 UNL 1 -1.063 5.610 4.304 1.00 0.00 H +HETATM 227 H41 UNL 1 0.108 5.422 5.608 1.00 0.00 H +HETATM 228 H42 UNL 1 1.148 7.337 6.667 1.00 0.00 H +HETATM 229 H43 UNL 1 1.582 9.744 6.782 1.00 0.00 H +HETATM 230 H44 UNL 1 1.877 12.952 5.677 1.00 0.00 H +HETATM 231 H45 UNL 1 -0.773 10.339 3.217 1.00 0.00 H +HETATM 232 H46 UNL 1 -1.199 7.931 3.094 1.00 0.00 H +HETATM 233 H47 UNL 1 4.837 5.159 1.841 1.00 0.00 H +HETATM 234 H48 UNL 1 4.762 4.589 3.508 1.00 0.00 H +HETATM 235 H49 UNL 1 5.804 5.957 5.170 1.00 0.00 H +HETATM 236 H50 UNL 1 6.650 8.118 5.969 1.00 0.00 H +HETATM 237 H51 UNL 1 7.167 11.467 6.122 1.00 0.00 H +HETATM 238 H52 UNL 1 5.310 9.992 2.320 1.00 0.00 H +HETATM 239 H53 UNL 1 4.454 7.823 1.518 1.00 0.00 H +HETATM 240 H54 UNL 1 5.667 0.870 0.051 1.00 0.00 H +HETATM 241 H55 UNL 1 5.609 3.122 -0.539 1.00 0.00 H +HETATM 242 H56 UNL 1 4.776 3.693 -4.159 1.00 0.00 H +HETATM 243 H57 UNL 1 4.705 4.701 -2.719 1.00 0.00 H +HETATM 244 H58 UNL 1 6.886 2.555 -4.842 1.00 0.00 H +HETATM 245 H59 UNL 1 9.343 2.558 -4.773 1.00 0.00 H +HETATM 246 H60 UNL 1 12.443 4.363 -2.078 1.00 0.00 H +HETATM 247 H61 UNL 1 9.243 5.158 -1.328 1.00 0.00 H +HETATM 248 H62 UNL 1 6.791 5.177 -1.408 1.00 0.00 H +HETATM 249 H63 UNL 1 5.091 -1.291 -2.976 1.00 0.00 H +HETATM 250 H64 UNL 1 5.245 -1.513 -1.238 1.00 0.00 H +HETATM 251 H65 UNL 1 6.964 -0.657 -4.350 1.00 0.00 H +HETATM 252 H66 UNL 1 9.375 -0.297 -4.600 1.00 0.00 H +HETATM 253 H67 UNL 1 12.456 0.685 -3.815 1.00 0.00 H +HETATM 254 H68 UNL 1 9.829 -0.307 -0.307 1.00 0.00 H +HETATM 255 H69 UNL 1 7.416 -0.719 -0.053 1.00 0.00 H +HETATM 256 H70 UNL 1 3.141 -4.379 -0.707 1.00 0.00 H +HETATM 257 H71 UNL 1 4.549 -2.923 0.464 1.00 0.00 H +HETATM 258 H72 UNL 1 4.545 -1.679 3.157 1.00 0.00 H +HETATM 259 H73 UNL 1 3.814 -2.872 4.206 1.00 0.00 H +HETATM 260 H74 UNL 1 5.168 -4.560 5.101 1.00 0.00 H +HETATM 261 H75 UNL 1 7.329 -5.730 5.215 1.00 0.00 H +HETATM 262 H76 UNL 1 10.768 -6.293 2.488 1.00 0.00 H +HETATM 263 H77 UNL 1 8.548 -3.891 1.519 1.00 0.00 H +HETATM 264 H78 UNL 1 6.438 -2.646 1.436 1.00 0.00 H +HETATM 265 H79 UNL 1 1.096 -6.007 -0.078 1.00 0.00 H +HETATM 266 H80 UNL 1 0.771 -6.150 1.648 1.00 0.00 H +HETATM 267 H81 UNL 1 2.224 -7.399 3.139 1.00 0.00 H +HETATM 268 H82 UNL 1 3.987 -9.082 3.419 1.00 0.00 H +HETATM 269 H83 UNL 1 7.042 -10.956 0.736 1.00 0.00 H +HETATM 270 H84 UNL 1 5.059 -8.640 -0.741 1.00 0.00 H +HETATM 271 H85 UNL 1 3.284 -6.965 -1.027 1.00 0.00 H +HETATM 272 H86 UNL 1 -3.343 -4.822 -1.261 1.00 0.00 H +HETATM 273 H87 UNL 1 -1.046 -5.358 -0.939 1.00 0.00 H +HETATM 274 H88 UNL 1 0.996 -6.224 -2.530 1.00 0.00 H +HETATM 275 H89 UNL 1 0.522 -6.455 -4.201 1.00 0.00 H +HETATM 276 H90 UNL 1 -0.341 -8.538 -4.908 1.00 0.00 H +HETATM 277 H91 UNL 1 -0.958 -10.862 -4.399 1.00 0.00 H +HETATM 278 H92 UNL 1 -1.526 -13.245 -0.649 1.00 0.00 H +HETATM 279 H93 UNL 1 -0.976 -9.937 -0.186 1.00 0.00 H +HETATM 280 H94 UNL 1 -0.377 -7.621 -0.686 1.00 0.00 H +HETATM 281 H95 UNL 1 -4.428 -5.371 -4.825 1.00 0.00 H +HETATM 282 H96 UNL 1 -5.077 -4.439 -3.468 1.00 0.00 H +HETATM 283 H97 UNL 1 -3.128 -7.724 -3.698 1.00 0.00 H +HETATM 284 H98 UNL 1 -3.871 -9.808 -2.691 1.00 0.00 H +HETATM 285 H99 UNL 1 -5.682 -11.842 -0.634 1.00 0.00 H +HETATM 286 HA0 UNL 1 -7.552 -7.928 -1.499 1.00 0.00 H +HETATM 287 HA1 UNL 1 -6.791 -5.802 -2.500 1.00 0.00 H +HETATM 288 HA2 UNL 1 -6.978 1.208 2.006 1.00 0.00 H +HETATM 289 HA3 UNL 1 -5.609 1.049 3.129 1.00 0.00 H +HETATM 290 HA4 UNL 1 -9.112 0.821 2.978 1.00 0.00 H +HETATM 291 HA5 UNL 1 -10.532 -0.104 4.766 1.00 0.00 H +HETATM 292 HA6 UNL 1 -9.863 -2.673 8.355 1.00 0.00 H +HETATM 293 HA7 UNL 1 -7.088 -2.058 6.485 1.00 0.00 H +HETATM 294 HA8 UNL 1 -5.675 -1.151 4.689 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 176 +CONECT 3 4 14 +CONECT 4 5 187 188 +CONECT 5 6 13 13 +CONECT 6 7 7 189 +CONECT 7 8 190 +CONECT 8 9 12 12 +CONECT 9 10 11 11 +CONECT 10 191 +CONECT 12 13 192 +CONECT 13 193 +CONECT 14 15 22 194 +CONECT 15 16 176 195 +CONECT 16 17 21 +CONECT 17 18 196 197 +CONECT 18 19 42 +CONECT 19 20 20 40 +CONECT 21 22 175 175 +CONECT 22 23 +CONECT 23 24 198 199 +CONECT 24 25 149 +CONECT 25 26 148 148 +CONECT 26 27 150 +CONECT 27 28 200 201 +CONECT 28 29 122 +CONECT 29 30 121 121 +CONECT 30 31 123 +CONECT 31 32 202 203 +CONECT 32 33 95 +CONECT 33 34 94 94 +CONECT 34 35 96 +CONECT 35 36 204 205 +CONECT 36 37 68 +CONECT 37 38 67 67 +CONECT 38 39 69 +CONECT 39 40 206 207 +CONECT 40 41 +CONECT 41 42 55 208 +CONECT 42 43 209 +CONECT 43 44 54 +CONECT 44 45 210 211 +CONECT 45 46 53 53 +CONECT 46 47 47 212 +CONECT 47 48 213 +CONECT 48 49 52 52 +CONECT 49 50 51 51 +CONECT 50 214 +CONECT 52 53 215 +CONECT 53 216 +CONECT 54 55 66 66 +CONECT 55 56 +CONECT 56 57 217 218 +CONECT 57 58 65 65 +CONECT 58 59 59 219 +CONECT 59 60 220 +CONECT 60 61 64 64 +CONECT 61 62 63 63 +CONECT 62 221 +CONECT 64 65 222 +CONECT 65 223 +CONECT 68 69 82 224 +CONECT 69 70 225 +CONECT 70 71 81 +CONECT 71 72 226 227 +CONECT 72 73 80 80 +CONECT 73 74 74 228 +CONECT 74 75 229 +CONECT 75 76 79 79 +CONECT 76 77 78 78 +CONECT 77 230 +CONECT 79 80 231 +CONECT 80 232 +CONECT 81 82 93 93 +CONECT 82 83 +CONECT 83 84 233 234 +CONECT 84 85 92 92 +CONECT 85 86 86 235 +CONECT 86 87 236 +CONECT 87 88 91 91 +CONECT 88 89 90 90 +CONECT 89 237 +CONECT 91 92 238 +CONECT 92 239 +CONECT 95 96 109 240 +CONECT 96 97 241 +CONECT 97 98 108 +CONECT 98 99 242 243 +CONECT 99 100 107 107 +CONECT 100 101 101 244 +CONECT 101 102 245 +CONECT 102 103 106 106 +CONECT 103 104 105 105 +CONECT 104 246 +CONECT 106 107 247 +CONECT 107 248 +CONECT 108 109 120 120 +CONECT 109 110 +CONECT 110 111 249 250 +CONECT 111 112 119 119 +CONECT 112 113 113 251 +CONECT 113 114 252 +CONECT 114 115 118 118 +CONECT 115 116 117 117 +CONECT 116 253 +CONECT 118 119 254 +CONECT 119 255 +CONECT 122 123 136 256 +CONECT 123 124 257 +CONECT 124 125 135 +CONECT 125 126 258 259 +CONECT 126 127 134 134 +CONECT 127 128 128 260 +CONECT 128 129 261 +CONECT 129 130 133 133 +CONECT 130 131 132 132 +CONECT 131 262 +CONECT 133 134 263 +CONECT 134 264 +CONECT 135 136 147 147 +CONECT 136 137 +CONECT 137 138 265 266 +CONECT 138 139 146 146 +CONECT 139 140 140 267 +CONECT 140 141 268 +CONECT 141 142 145 145 +CONECT 142 143 144 144 +CONECT 143 269 +CONECT 145 146 270 +CONECT 146 271 +CONECT 149 150 163 272 +CONECT 150 151 273 +CONECT 151 152 162 +CONECT 152 153 274 275 +CONECT 153 154 161 161 +CONECT 154 155 155 276 +CONECT 155 156 277 +CONECT 156 157 160 160 +CONECT 157 158 159 159 +CONECT 158 278 +CONECT 160 161 279 +CONECT 161 280 +CONECT 162 163 174 174 +CONECT 163 164 +CONECT 164 165 281 282 +CONECT 165 166 173 173 +CONECT 166 167 167 283 +CONECT 167 168 284 +CONECT 168 169 172 172 +CONECT 169 170 171 171 +CONECT 170 285 +CONECT 172 173 286 +CONECT 173 287 +CONECT 176 177 +CONECT 177 178 288 289 +CONECT 178 179 186 186 +CONECT 179 180 180 290 +CONECT 180 181 291 +CONECT 181 182 185 185 +CONECT 182 183 184 184 +CONECT 183 292 +CONECT 185 186 293 +CONECT 186 294 +END diff --git a/structures_3d/QHBLEQFVFZWZKB-UHFFFAOYSA-N.sdf b/structures_3d/QHBLEQFVFZWZKB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d3d78688e39442a8f4a6a974471a41e532328bdb --- /dev/null +++ b/structures_3d/QHBLEQFVFZWZKB-UHFFFAOYSA-N.sdf @@ -0,0 +1,617 @@ + + RDKit 3D + +294318 0 0 0 0 0 0 0 0999 V2000 + -7.8092 -1.5303 1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5946 -1.4476 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7151 -2.3291 0.4651 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1756 -3.4959 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9564 -4.4689 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1137 -5.0700 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8416 -5.9878 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4311 -6.2907 2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2283 -7.2376 2.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5880 -6.7048 4.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6268 -8.3267 2.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2870 -5.7007 2.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5417 -4.8097 1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3920 -1.7531 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4676 -0.4829 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1451 0.6137 0.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2976 1.9902 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3594 2.9643 0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5089 3.6325 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3328 3.3531 2.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0793 0.1716 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0997 -1.2215 -0.9524 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8148 -2.0307 -2.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6933 -2.9217 -1.9022 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3895 -2.4410 -1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5133 -3.4936 -1.7477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9216 -3.3149 -1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5408 -3.0084 -0.5171 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7558 -1.6614 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0050 -1.5232 0.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3788 -0.2870 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5746 0.8288 0.1277 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8015 1.9711 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5463 3.0530 -0.2357 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0550 4.4010 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1703 4.9136 0.6038 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9698 5.5189 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1608 5.5771 1.3965 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2609 5.7678 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9402 4.7114 0.5351 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4760 4.8677 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5881 3.7700 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8255 4.5425 -0.8255 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0973 4.0295 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3304 4.2407 -2.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8643 3.3158 -3.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0611 3.5316 -5.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7283 4.6806 -5.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8891 4.9895 -6.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3945 4.0178 -7.7766 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3567 6.0101 -7.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2177 5.5967 -4.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0165 5.3776 -3.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5680 5.9125 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2000 6.1041 -0.9786 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6012 7.3045 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0440 7.5434 -2.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1113 8.4136 -3.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6578 8.5249 -4.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1199 7.7709 -5.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7887 7.6854 -6.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9955 8.2857 -6.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3934 7.0248 -7.8275 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0059 6.9557 -5.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4661 6.8395 -4.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4130 6.7955 -0.8893 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6529 5.8901 -0.8493 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2097 4.5873 2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7485 4.8379 2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9517 5.5710 3.7154 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0876 5.9407 4.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0620 7.4464 4.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6830 7.9912 5.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9386 9.3638 5.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4285 10.2127 5.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7631 11.6574 4.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7102 12.0021 5.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2949 12.4721 4.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3753 9.6875 3.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6200 8.3133 3.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3063 5.7154 3.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0214 5.4703 2.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4692 5.4050 2.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0934 6.7222 3.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7290 6.8255 4.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2038 8.0592 4.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0462 9.2060 4.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4917 10.5444 4.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8998 10.5442 5.9441 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4941 11.5656 3.9984 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4450 9.1035 2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9680 7.8698 2.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7902 5.9638 5.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6903 2.0371 0.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8037 1.0828 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7295 2.5968 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6465 2.6443 -2.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1313 3.7785 -3.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6474 3.8564 -3.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3939 3.1384 -4.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7901 3.1357 -4.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4702 3.8448 -3.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9535 3.7726 -3.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4784 4.5306 -2.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6599 3.1056 -3.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7333 4.5887 -2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3360 4.5962 -2.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7544 1.3558 -2.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8605 0.4341 -1.8563 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4966 -0.8437 -2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0014 -0.7177 -2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5884 -0.6135 -3.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9578 -0.4010 -3.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7685 -0.2714 -2.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2066 0.0792 -2.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6010 0.2008 -3.8553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9484 0.3038 -1.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2010 -0.4067 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8305 -0.6343 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8564 1.0876 -4.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9684 -0.7555 -0.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5935 -3.8173 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5170 -2.8063 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3771 -3.1281 2.1945 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3133 -2.7439 3.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6146 -3.5305 3.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8934 -4.4036 4.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1178 -5.0780 4.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0759 -4.8967 3.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3664 -5.6154 3.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9660 -5.7588 2.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8511 -6.0457 4.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8072 -4.0435 2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5932 -3.3439 2.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5453 -4.2312 2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1027 -4.6549 1.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5626 -5.9748 0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6191 -7.0510 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8325 -7.6679 2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8406 -8.6225 2.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6524 -8.9752 1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7044 -9.9999 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4221 -10.2512 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9317 -10.5910 2.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4417 -8.3695 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4319 -7.4146 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2980 -4.7722 3.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0902 -1.2861 -2.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7095 -4.3622 -2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2040 -4.7616 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8918 -5.4854 -3.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1531 -6.4850 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2865 -7.8978 -2.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4673 -8.8333 -3.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8237 -10.1530 -3.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9896 -10.5682 -2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3286 -11.9876 -1.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3263 -12.2927 -0.6809 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5678 -12.8292 -2.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8317 -9.6366 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4891 -8.3138 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9441 -5.4452 -3.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0429 -4.8327 -3.3504 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3896 -5.2478 -3.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8484 -6.5541 -3.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0650 -7.7127 -3.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4927 -8.9176 -2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7390 -8.9899 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2314 -10.2663 -1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2368 -11.0280 -0.9365 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3928 -10.6221 -1.3915 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5630 -7.8611 -1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1172 -6.6535 -2.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9409 -5.9645 -5.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0577 0.8801 -1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8352 -0.4969 1.7528 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4131 0.5021 2.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2854 -0.0765 3.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6574 0.2056 3.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4667 -0.3254 4.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9076 -1.1360 5.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8052 -1.6694 6.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1554 -2.4073 7.7269 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0050 -1.4781 6.8902 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5394 -1.4240 5.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7330 -0.9042 4.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7784 -3.1455 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3118 -4.0378 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4712 -4.8169 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7366 -6.4492 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1613 -7.3810 4.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9746 -5.9356 3.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6434 -4.3642 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6244 -2.4649 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7651 -0.5207 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1917 1.9817 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3250 2.3017 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 -1.3855 -2.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7074 -2.6059 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1443 -2.5007 -2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3869 -4.2122 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6235 -0.0448 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3376 -0.4220 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9253 5.0697 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5836 4.4760 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3959 6.7237 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7114 5.8836 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6922 4.7312 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5181 3.2006 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8954 4.5261 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1853 2.9610 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3398 2.4203 -3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6727 2.8058 -5.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4181 4.3972 -8.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7359 6.4992 -4.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3816 6.1143 -2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5082 7.2428 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9046 8.1519 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5857 8.9548 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5272 9.1546 -4.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5270 7.7706 -7.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5811 6.3652 -6.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6314 6.1663 -3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5232 3.5662 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2211 3.8934 2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0625 5.6101 4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1080 5.4224 5.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1477 7.3370 6.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5821 9.7441 6.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8766 12.9518 5.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7732 10.3390 3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1991 7.9314 3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8369 5.1591 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7622 4.5889 3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8035 5.9569 5.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6504 8.1185 5.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1674 11.4674 6.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3096 9.9918 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4544 7.8235 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6672 0.8704 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6090 3.1217 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7765 3.6926 -4.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7053 4.7006 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8862 2.5549 -4.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3425 2.5576 -4.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4432 4.3628 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2434 5.1577 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7906 5.1766 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0910 -1.2907 -2.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2453 -1.5131 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9642 -0.6571 -4.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3753 -0.2969 -4.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4561 0.6849 -3.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8294 -0.3072 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4159 -0.7193 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1408 -4.3790 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5486 -2.9235 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5454 -1.6792 3.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8142 -2.8715 4.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1682 -4.5605 5.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3294 -5.7301 5.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7680 -6.2928 2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5478 -3.8907 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4381 -2.6465 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0960 -6.0069 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7710 -6.1496 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2235 -7.3994 3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9868 -9.0818 3.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0417 -10.9556 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0586 -8.6395 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2844 -6.9655 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3430 -4.8221 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0459 -5.3577 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9958 -6.2241 -2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5221 -6.4547 -4.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3411 -8.5379 -4.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9583 -10.8625 -4.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5261 -13.2454 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9765 -9.9374 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3773 -7.6210 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4284 -5.3712 -4.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0770 -4.4390 -3.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1278 -7.7236 -3.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8710 -9.8077 -2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6818 -11.8419 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5518 -7.9282 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7913 -5.8021 -2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9782 1.2075 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6089 1.0488 3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1117 0.8211 2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5321 -0.1040 4.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8631 -2.6729 8.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0877 -2.0578 6.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6754 -1.1507 4.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 2 0 + 8 12 2 0 + 12 13 1 0 + 3 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 16 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 2 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 49 51 2 0 + 48 52 2 0 + 52 53 1 0 + 43 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 2 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 61 63 2 0 + 60 64 2 0 + 64 65 1 0 + 54 66 2 0 + 37 67 2 0 + 36 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 2 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 76 78 2 0 + 75 79 2 0 + 79 80 1 0 + 70 81 1 0 + 81 82 1 0 + 82 83 1 0 + 83 84 1 0 + 84 85 1 0 + 85 86 2 0 + 86 87 1 0 + 87 88 1 0 + 88 89 1 0 + 88 90 2 0 + 87 91 2 0 + 91 92 1 0 + 81 93 2 0 + 33 94 2 0 + 32 95 1 0 + 95 96 1 0 + 96 97 1 0 + 97 98 1 0 + 98 99 1 0 + 99100 1 0 +100101 2 0 +101102 1 0 +102103 1 0 +103104 1 0 +103105 2 0 +102106 2 0 +106107 1 0 + 97108 1 0 +108109 1 0 +109110 1 0 +110111 1 0 +111112 1 0 +112113 2 0 +113114 1 0 +114115 1 0 +115116 1 0 +115117 2 0 +114118 2 0 +118119 1 0 +108120 2 0 + 29121 2 0 + 28122 1 0 +122123 1 0 +123124 1 0 +124125 1 0 +125126 1 0 +126127 1 0 +127128 2 0 +128129 1 0 +129130 1 0 +130131 1 0 +130132 2 0 +129133 2 0 +133134 1 0 +124135 1 0 +135136 1 0 +136137 1 0 +137138 1 0 +138139 1 0 +139140 2 0 +140141 1 0 +141142 1 0 +142143 1 0 +142144 2 0 +141145 2 0 +145146 1 0 +135147 2 0 + 25148 2 0 + 24149 1 0 +149150 1 0 +150151 1 0 +151152 1 0 +152153 1 0 +153154 1 0 +154155 2 0 +155156 1 0 +156157 1 0 +157158 1 0 +157159 2 0 +156160 2 0 +160161 1 0 +151162 1 0 +162163 1 0 +163164 1 0 +164165 1 0 +165166 1 0 +166167 2 0 +167168 1 0 +168169 1 0 +169170 1 0 +169171 2 0 +168172 2 0 +172173 1 0 +162174 2 0 + 21175 2 0 + 15176 1 0 +176177 1 0 +177178 1 0 +178179 1 0 +179180 2 0 +180181 1 0 +181182 1 0 +182183 1 0 +182184 2 0 +181185 2 0 +185186 1 0 +176 2 1 0 +186178 2 0 + 22 14 1 0 + 13 5 2 0 +163149 1 0 +173165 2 0 +150 26 1 0 +161153 2 0 +136122 1 0 +146138 2 0 +123 30 1 0 +134126 2 0 +109 95 1 0 +119111 2 0 + 96 34 1 0 +107 99 2 0 + 82 68 1 0 + 92 84 2 0 + 69 38 1 0 + 40 19 1 0 + 42 18 1 0 + 80 72 2 0 + 55 41 1 0 + 65 57 2 0 + 53 45 2 0 + 4187 1 0 + 4188 1 0 + 6189 1 0 + 7190 1 0 + 10191 1 0 + 12192 1 0 + 13193 1 0 + 14194 1 0 + 15195 1 0 + 17196 1 0 + 17197 1 0 + 23198 1 0 + 23199 1 0 + 27200 1 0 + 27201 1 0 + 31202 1 0 + 31203 1 0 + 35204 1 0 + 35205 1 0 + 39206 1 0 + 39207 1 0 + 41208 1 0 + 42209 1 0 + 44210 1 0 + 44211 1 0 + 46212 1 0 + 47213 1 0 + 50214 1 0 + 52215 1 0 + 53216 1 0 + 56217 1 0 + 56218 1 0 + 58219 1 0 + 59220 1 0 + 62221 1 0 + 64222 1 0 + 65223 1 0 + 68224 1 0 + 69225 1 0 + 71226 1 0 + 71227 1 0 + 73228 1 0 + 74229 1 0 + 77230 1 0 + 79231 1 0 + 80232 1 0 + 83233 1 0 + 83234 1 0 + 85235 1 0 + 86236 1 0 + 89237 1 0 + 91238 1 0 + 92239 1 0 + 95240 1 0 + 96241 1 0 + 98242 1 0 + 98243 1 0 +100244 1 0 +101245 1 0 +104246 1 0 +106247 1 0 +107248 1 0 +110249 1 0 +110250 1 0 +112251 1 0 +113252 1 0 +116253 1 0 +118254 1 0 +119255 1 0 +122256 1 0 +123257 1 0 +125258 1 0 +125259 1 0 +127260 1 0 +128261 1 0 +131262 1 0 +133263 1 0 +134264 1 0 +137265 1 0 +137266 1 0 +139267 1 0 +140268 1 0 +143269 1 0 +145270 1 0 +146271 1 0 +149272 1 0 +150273 1 0 +152274 1 0 +152275 1 0 +154276 1 0 +155277 1 0 +158278 1 0 +160279 1 0 +161280 1 0 +164281 1 0 +164282 1 0 +166283 1 0 +167284 1 0 +170285 1 0 +172286 1 0 +173287 1 0 +177288 1 0 +177289 1 0 +179290 1 0 +180291 1 0 +183292 1 0 +185293 1 0 +186294 1 0 +M END diff --git a/structures_3d/QHBLEQFVFZWZKB-UHFFFAOYSA-N.xyz b/structures_3d/QHBLEQFVFZWZKB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..08d40fc9278577099482810dc8ef091bd36ed1c5 --- /dev/null +++ b/structures_3d/QHBLEQFVFZWZKB-UHFFFAOYSA-N.xyz @@ -0,0 +1,296 @@ +294 + +O -7.809173 -1.530261 1.073927 +C -6.594597 -1.447583 1.083091 +N -5.715085 -2.329128 0.465080 +C -6.175590 -3.495865 -0.251535 +C -6.956436 -4.468889 0.598509 +C -8.113659 -5.070048 0.072403 +C -8.841554 -5.987806 0.828475 +C -8.431051 -6.290682 2.126348 +C -9.228290 -7.237647 2.914801 +O -9.588031 -6.704813 4.090736 +O -9.626819 -8.326715 2.543007 +C -7.287019 -5.700680 2.666840 +C -6.541745 -4.809749 1.893778 +C -4.392048 -1.753135 0.351611 +C -4.467592 -0.482918 1.263827 +N -4.145052 0.613742 0.375609 +C -4.297609 1.990195 0.800078 +N -3.359388 2.964339 0.300313 +C -2.508902 3.632525 1.177088 +O -2.332830 3.353069 2.353848 +C -4.079332 0.171566 -0.942135 +N -4.099695 -1.221458 -0.952409 +C -3.814808 -2.030692 -2.118877 +N -2.693302 -2.921660 -1.902151 +C -1.389522 -2.440956 -1.982075 +N -0.513349 -3.493594 -1.747716 +C 0.921598 -3.314888 -1.796965 +N 1.540760 -3.008447 -0.517083 +C 1.755817 -1.661353 -0.201930 +N 3.004986 -1.523159 0.393979 +C 3.378783 -0.287046 1.023154 +N 3.574634 0.828813 0.127712 +C 2.801504 1.971110 0.223543 +N 3.546259 3.053023 -0.235660 +C 3.054991 4.401027 -0.408239 +N 2.170304 4.913638 0.603795 +C 0.969762 5.518912 0.271439 +N 0.160758 5.577071 1.396532 +C -1.260861 5.767761 1.247534 +N -1.940166 4.711448 0.535129 +C -2.475977 4.867694 -0.805514 +C -3.588135 3.770022 -0.884391 +N -4.825541 4.542469 -0.825454 +C -6.097305 4.029459 -1.309916 +C -6.330363 4.240731 -2.791786 +C -5.864289 3.315760 -3.734294 +C -6.061135 3.531551 -5.100890 +C -6.728311 4.680583 -5.545639 +C -6.889106 4.989479 -6.989259 +O -6.394534 4.017840 -7.776571 +O -7.356727 6.010108 -7.461445 +C -7.217747 5.596703 -4.608936 +C -7.016453 5.377628 -3.242140 +C -4.568007 5.912479 -0.876478 +N -3.199989 6.104054 -0.978560 +C -2.601216 7.304521 -1.546940 +C -3.044001 7.543400 -2.973224 +C -4.111330 8.413644 -3.232664 +C -4.657753 8.524949 -4.509717 +C -4.119884 7.770888 -5.564083 +C -4.788712 7.685427 -6.884653 +O -5.995524 8.285650 -6.879443 +O -4.393376 7.024773 -7.827484 +C -3.005890 6.955715 -5.328651 +C -2.466097 6.839483 -4.043316 +O -5.412977 6.795548 -0.889324 +O 0.652937 5.890090 -0.849289 +C 2.209688 4.587339 2.001524 +C 0.748505 4.837919 2.487984 +N 0.951707 5.571041 3.715408 +C -0.087607 5.940695 4.664296 +C -0.061953 7.446356 4.873349 +C 0.682994 7.991206 5.929224 +C 0.938623 9.363819 5.993319 +C 0.428511 10.212699 5.010637 +C 0.763074 11.657373 4.963818 +O 1.710198 12.002116 5.853969 +O 0.294907 12.472100 4.188480 +C -0.375338 9.687496 3.993464 +C -0.620046 8.313270 3.925961 +C 2.306289 5.715379 3.990292 +N 3.021374 5.470308 2.815967 +C 4.469236 5.404969 2.842900 +C 5.093368 6.722226 3.269197 +C 5.729039 6.825466 4.517993 +C 6.203792 8.059240 4.976291 +C 6.046226 9.206040 4.198235 +C 6.491706 10.544367 4.659724 +O 6.899774 10.544246 5.944070 +O 6.494054 11.565614 3.998419 +C 5.445040 9.103523 2.934498 +C 4.968006 7.869841 2.476186 +O 2.790184 5.963827 5.086093 +O 1.690283 2.037110 0.725352 +C 4.803723 1.082803 -0.576804 +C 4.729548 2.596843 -0.917223 +N 4.646475 2.644252 -2.357410 +C 5.131268 3.778473 -3.127779 +C 6.647356 3.856437 -3.124436 +C 7.393871 3.138438 -4.074933 +C 8.790127 3.135698 -4.032358 +C 9.470190 3.844799 -3.039679 +C 10.953482 3.772646 -3.002242 +O 11.478402 4.530643 -2.022550 +O 11.659898 3.105627 -3.734524 +C 8.733270 4.588709 -2.102323 +C 7.335987 4.596182 -2.152366 +C 4.754413 1.355824 -2.899711 +N 4.860478 0.434128 -1.856273 +C 5.496596 -0.843651 -2.060781 +C 7.001419 -0.717663 -2.183599 +C 7.588379 -0.613468 -3.456323 +C 8.957810 -0.401024 -3.601121 +C 9.768511 -0.271444 -2.470402 +C 11.206578 0.079217 -2.577450 +O 11.601007 0.200790 -3.855347 +O 11.948389 0.303830 -1.637985 +C 9.200999 -0.406673 -1.194044 +C 7.830520 -0.634315 -1.054178 +O 4.856400 1.087642 -4.085693 +O 0.968425 -0.755461 -0.419454 +C 2.593547 -3.817274 0.054843 +C 3.517003 -2.806300 0.792497 +N 3.377124 -3.128091 2.194499 +C 4.313341 -2.743934 3.234704 +C 5.614552 -3.530535 3.242793 +C 5.893381 -4.403610 4.302317 +C 7.117827 -5.077958 4.375656 +C 8.075872 -4.896688 3.370452 +C 9.366385 -5.615423 3.480699 +O 9.965989 -5.758841 2.289426 +O 9.851135 -6.045689 4.509121 +C 7.807232 -4.043488 2.301094 +C 6.593180 -3.343903 2.248298 +C 2.545333 -4.231171 2.367380 +N 2.102741 -4.654946 1.118498 +C 1.562568 -5.974790 0.908859 +C 2.619093 -7.050991 1.034756 +C 2.832470 -7.667937 2.276519 +C 3.840626 -8.622510 2.440502 +C 4.652410 -8.975179 1.357364 +C 5.704434 -9.999884 1.574263 +O 6.422098 -10.251164 0.462106 +O 5.931701 -10.591047 2.608559 +C 4.441694 -8.369527 0.112318 +C 3.431884 -7.414584 -0.048163 +O 2.297986 -4.772237 3.430048 +O -1.090191 -1.286140 -2.232621 +C -2.709544 -4.362181 -2.024141 +C -1.203975 -4.761554 -1.841675 +N -0.891816 -5.485411 -3.051501 +C 0.153106 -6.485029 -3.170490 +C -0.286483 -7.897763 -2.838111 +C -0.467290 -8.833299 -3.867975 +C -0.823684 -10.152968 -3.583367 +C -0.989563 -10.568224 -2.255662 +C -1.328568 -11.987614 -1.995001 +O -1.326320 -12.292651 -0.680860 +O -1.567788 -12.829152 -2.841826 +C -0.831736 -9.636633 -1.221230 +C -0.489087 -8.313848 -1.513389 +C -1.944057 -5.445170 -3.952021 +N -3.042909 -4.832718 -3.350416 +C -4.389558 -5.247836 -3.734867 +C -4.848396 -6.554109 -3.091908 +C -4.065010 -7.712693 -3.156651 +C -4.492652 -8.917628 -2.597774 +C -5.738991 -8.989892 -1.981380 +C -6.231442 -10.266347 -1.430253 +O -5.236776 -11.028035 -0.936489 +O -7.392838 -10.622093 -1.391454 +C -6.562974 -7.861082 -1.951842 +C -6.117203 -6.653493 -2.506540 +O -1.940878 -5.964518 -5.063244 +O -4.057725 0.880136 -1.938797 +N -5.835223 -0.496925 1.752845 +C -6.413085 0.502143 2.627350 +C -7.285396 -0.076543 3.719908 +C -8.657411 0.205644 3.752172 +C -9.466744 -0.325403 4.765223 +C -8.907609 -1.136020 5.758589 +C -9.805195 -1.669363 6.813518 +O -9.155355 -2.407256 7.726906 +O -11.005000 -1.478136 6.890223 +C -7.539373 -1.424042 5.729026 +C -6.732952 -0.904240 4.706736 +H -6.778415 -3.145481 -1.099981 +H -5.311824 -4.037796 -0.639671 +H -8.471172 -4.816908 -0.923584 +H -9.736582 -6.449239 0.415883 +H -10.161265 -7.381014 4.502512 +H -6.974619 -5.935643 3.683322 +H -5.643438 -4.364187 2.318999 +H -3.624363 -2.464874 0.677448 +H -3.765117 -0.520742 2.102005 +H -4.191651 1.981684 1.884538 +H -5.325045 2.301665 0.602117 +H -3.592872 -1.385502 -2.976727 +H -4.707438 -2.605896 -2.361858 +H 1.144342 -2.500677 -2.496852 +H 1.386853 -4.212224 -2.200145 +H 2.623473 -0.044772 1.775759 +H 4.337574 -0.421973 1.532339 +H 3.925307 5.069703 -0.406487 +H 2.583623 4.475952 -1.396908 +H -1.395863 6.723685 0.731531 +H -1.711365 5.883566 2.233740 +H -1.692151 4.731150 -1.555446 +H -3.518095 3.200643 -1.811258 +H -6.895377 4.526083 -0.741624 +H -6.185269 2.961048 -1.090069 +H -5.339834 2.420252 -3.411027 +H -5.672676 2.805752 -5.807326 +H -6.418135 4.397191 -8.681021 +H -7.735946 6.499222 -4.927638 +H -7.381637 6.114286 -2.526057 +H -1.508220 7.242820 -1.503575 +H -2.904554 8.151896 -0.918900 +H -4.585737 8.954842 -2.411581 +H -5.527242 9.154600 -4.667549 +H -6.527045 7.770552 -7.530178 +H -2.581115 6.365238 -6.142123 +H -1.631364 6.166311 -3.873603 +H 2.523238 3.566191 2.229669 +H 0.221066 3.893439 2.655960 +H -1.062524 5.610080 4.303861 +H 0.108039 5.422374 5.608366 +H 1.147674 7.337041 6.667355 +H 1.582131 9.744134 6.781827 +H 1.876600 12.951758 5.676682 +H -0.773160 10.338975 3.217370 +H -1.199092 7.931384 3.093973 +H 4.836877 5.159055 1.840993 +H 4.762220 4.588918 3.507817 +H 5.803531 5.956869 5.169578 +H 6.650428 8.118492 5.968989 +H 7.167398 11.467416 6.122357 +H 5.309609 9.991755 2.320054 +H 4.454425 7.823497 1.517785 +H 5.667248 0.870434 0.050568 +H 5.608953 3.121713 -0.539129 +H 4.776456 3.692571 -4.159134 +H 4.705323 4.700557 -2.718713 +H 6.886201 2.554938 -4.841557 +H 9.342547 2.557554 -4.773448 +H 12.443238 4.362804 -2.078150 +H 9.243433 5.157713 -1.327794 +H 6.790642 5.176587 -1.408142 +H 5.091039 -1.290719 -2.976412 +H 5.245320 -1.513102 -1.237599 +H 6.964201 -0.657136 -4.349967 +H 9.375339 -0.296937 -4.600073 +H 12.456129 0.684899 -3.815425 +H 9.829444 -0.307245 -0.306972 +H 7.415893 -0.719322 -0.053336 +H 3.140779 -4.379025 -0.706999 +H 4.548606 -2.923477 0.464041 +H 4.545374 -1.679238 3.157021 +H 3.814247 -2.871540 4.205935 +H 5.168187 -4.560481 5.100988 +H 7.329414 -5.730114 5.215071 +H 10.767994 -6.292762 2.487562 +H 8.547791 -3.890691 1.518666 +H 6.438051 -2.646478 1.435762 +H 1.096018 -6.006900 -0.077821 +H 0.770990 -6.149579 1.647862 +H 2.223548 -7.399440 3.139500 +H 3.986758 -9.081800 3.418749 +H 7.041731 -10.955595 0.735511 +H 5.058606 -8.639543 -0.740888 +H 3.284385 -6.965461 -1.026791 +H -3.342957 -4.822122 -1.260588 +H -1.045866 -5.357737 -0.938720 +H 0.995818 -6.224121 -2.529532 +H 0.522098 -6.454714 -4.201151 +H -0.341063 -8.537891 -4.908133 +H -0.958281 -10.862470 -4.399423 +H -1.526096 -13.245436 -0.648903 +H -0.976478 -9.937417 -0.185556 +H -0.377330 -7.621039 -0.686012 +H -4.428408 -5.371162 -4.824531 +H -5.077050 -4.438950 -3.468151 +H -3.127830 -7.723586 -3.698025 +H -3.871017 -9.807738 -2.691044 +H -5.681790 -11.841880 -0.633664 +H -7.551763 -7.928203 -1.499467 +H -6.791321 -5.802059 -2.500101 +H -6.978186 1.207508 2.005634 +H -5.608918 1.048776 3.129293 +H -9.111696 0.821095 2.977841 +H -10.532087 -0.104014 4.765517 +H -9.863121 -2.672900 8.355138 +H -7.087666 -2.057845 6.484891 +H -5.675360 -1.150667 4.688729 diff --git a/structures_3d/QHFLAPBAXWBZDU-UHFFFAOYSA-N.pdb b/structures_3d/QHFLAPBAXWBZDU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..00cf906257ce57b6915140417cd2626ab4a0b6b2 --- /dev/null +++ b/structures_3d/QHFLAPBAXWBZDU-UHFFFAOYSA-N.pdb @@ -0,0 +1,130 @@ +HETATM 1 C1 UNL 1 8.844 1.360 -1.909 1.00 0.00 C +HETATM 2 C2 UNL 1 7.546 0.924 -1.301 1.00 0.00 C +HETATM 3 C3 UNL 1 7.419 0.819 0.086 1.00 0.00 C +HETATM 4 C4 UNL 1 6.199 0.445 0.662 1.00 0.00 C +HETATM 5 C5 UNL 1 5.081 0.160 -0.142 1.00 0.00 C +HETATM 6 C6 UNL 1 5.231 0.223 -1.533 1.00 0.00 C +HETATM 7 C7 UNL 1 6.449 0.596 -2.108 1.00 0.00 C +HETATM 8 C8 UNL 1 3.769 -0.125 0.458 1.00 0.00 C +HETATM 9 C9 UNL 1 3.140 -1.367 0.305 1.00 0.00 C +HETATM 10 C10 UNL 1 1.857 -1.629 0.835 1.00 0.00 C +HETATM 11 C11 UNL 1 1.290 -3.014 0.588 1.00 0.00 C +HETATM 12 C12 UNL 1 -0.203 -3.182 0.384 1.00 0.00 C +HETATM 13 C13 UNL 1 -0.875 -4.143 1.159 1.00 0.00 C +HETATM 14 C14 UNL 1 -2.237 -4.385 0.960 1.00 0.00 C +HETATM 15 C15 UNL 1 -2.946 -3.713 -0.035 1.00 0.00 C +HETATM 16 C16 UNL 1 -2.299 -2.757 -0.835 1.00 0.00 C +HETATM 17 C17 UNL 1 -0.937 -2.495 -0.600 1.00 0.00 C +HETATM 18 O1 UNL 1 -0.336 -1.530 -1.361 1.00 0.00 O +HETATM 19 C18 UNL 1 -3.112 -1.983 -1.857 1.00 0.00 C +HETATM 20 C19 UNL 1 -3.819 -0.795 -1.231 1.00 0.00 C +HETATM 21 C20 UNL 1 -5.120 -0.994 -0.732 1.00 0.00 C +HETATM 22 C21 UNL 1 -5.779 0.029 -0.051 1.00 0.00 C +HETATM 23 C22 UNL 1 -5.162 1.263 0.146 1.00 0.00 C +HETATM 24 C23 UNL 1 -3.863 1.498 -0.345 1.00 0.00 C +HETATM 25 C24 UNL 1 -3.285 2.881 -0.104 1.00 0.00 C +HETATM 26 C25 UNL 1 -1.794 3.055 0.104 1.00 0.00 C +HETATM 27 C26 UNL 1 -1.079 2.361 1.094 1.00 0.00 C +HETATM 28 C27 UNL 1 0.286 2.596 1.317 1.00 0.00 C +HETATM 29 C28 UNL 1 1.088 1.822 2.345 1.00 0.00 C +HETATM 30 C29 UNL 1 1.818 0.655 1.710 1.00 0.00 C +HETATM 31 C30 UNL 1 3.093 0.872 1.169 1.00 0.00 C +HETATM 32 C31 UNL 1 1.226 -0.607 1.560 1.00 0.00 C +HETATM 33 O2 UNL 1 -0.024 -0.774 2.092 1.00 0.00 O +HETATM 34 C32 UNL 1 0.940 3.552 0.522 1.00 0.00 C +HETATM 35 C33 UNL 1 0.242 4.241 -0.469 1.00 0.00 C +HETATM 36 C34 UNL 1 -1.114 4.001 -0.677 1.00 0.00 C +HETATM 37 S1 UNL 1 1.066 5.446 -1.475 1.00 0.00 S +HETATM 38 O3 UNL 1 0.250 6.640 -1.490 1.00 0.00 O +HETATM 39 O4 UNL 1 2.468 5.487 -1.098 1.00 0.00 O +HETATM 40 O5 UNL 1 1.050 4.796 -2.953 1.00 0.00 O +HETATM 41 O6 UNL 1 -1.750 1.456 1.867 1.00 0.00 O +HETATM 42 C35 UNL 1 -3.215 0.468 -1.058 1.00 0.00 C +HETATM 43 O7 UNL 1 -1.984 0.738 -1.596 1.00 0.00 O +HETATM 44 S2 UNL 1 -7.414 -0.261 0.555 1.00 0.00 S +HETATM 45 O8 UNL 1 -7.347 -1.327 1.531 1.00 0.00 O +HETATM 46 O9 UNL 1 -8.037 1.012 0.848 1.00 0.00 O +HETATM 47 O10 UNL 1 -8.217 -0.830 -0.723 1.00 0.00 O +HETATM 48 S3 UNL 1 -3.064 -5.558 2.000 1.00 0.00 S +HETATM 49 O11 UNL 1 -3.106 -4.991 3.328 1.00 0.00 O +HETATM 50 O12 UNL 1 -4.254 -6.019 1.319 1.00 0.00 O +HETATM 51 O13 UNL 1 -2.074 -6.834 2.037 1.00 0.00 O +HETATM 52 H1 UNL 1 9.212 2.267 -1.405 1.00 0.00 H +HETATM 53 H2 UNL 1 8.727 1.590 -2.978 1.00 0.00 H +HETATM 54 H3 UNL 1 9.600 0.574 -1.803 1.00 0.00 H +HETATM 55 H4 UNL 1 8.263 1.067 0.735 1.00 0.00 H +HETATM 56 H5 UNL 1 6.118 0.386 1.747 1.00 0.00 H +HETATM 57 H6 UNL 1 4.382 0.012 -2.180 1.00 0.00 H +HETATM 58 H7 UNL 1 6.525 0.673 -3.186 1.00 0.00 H +HETATM 59 H8 UNL 1 3.662 -2.150 -0.245 1.00 0.00 H +HETATM 60 H9 UNL 1 1.619 -3.640 1.434 1.00 0.00 H +HETATM 61 H10 UNL 1 1.763 -3.451 -0.301 1.00 0.00 H +HETATM 62 H11 UNL 1 -0.347 -4.701 1.931 1.00 0.00 H +HETATM 63 H12 UNL 1 -4.007 -3.912 -0.173 1.00 0.00 H +HETATM 64 H13 UNL 1 0.012 -0.868 -0.722 1.00 0.00 H +HETATM 65 H14 UNL 1 -2.499 -1.677 -2.715 1.00 0.00 H +HETATM 66 H15 UNL 1 -3.858 -2.662 -2.299 1.00 0.00 H +HETATM 67 H16 UNL 1 -5.617 -1.955 -0.859 1.00 0.00 H +HETATM 68 H17 UNL 1 -5.686 2.051 0.687 1.00 0.00 H +HETATM 69 H18 UNL 1 -3.621 3.507 -0.938 1.00 0.00 H +HETATM 70 H19 UNL 1 -3.753 3.307 0.794 1.00 0.00 H +HETATM 71 H20 UNL 1 0.459 1.484 3.178 1.00 0.00 H +HETATM 72 H21 UNL 1 1.813 2.500 2.819 1.00 0.00 H +HETATM 73 H22 UNL 1 3.561 1.852 1.278 1.00 0.00 H +HETATM 74 H23 UNL 1 -0.029 -1.639 2.555 1.00 0.00 H +HETATM 75 H24 UNL 1 2.001 3.750 0.667 1.00 0.00 H +HETATM 76 H25 UNL 1 -1.649 4.559 -1.445 1.00 0.00 H +HETATM 77 H26 UNL 1 1.964 4.501 -3.151 1.00 0.00 H +HETATM 78 H27 UNL 1 -1.181 0.663 1.954 1.00 0.00 H +HETATM 79 H28 UNL 1 -1.584 -0.074 -1.951 1.00 0.00 H +HETATM 80 H29 UNL 1 -9.123 -0.456 -0.690 1.00 0.00 H +HETATM 81 H30 UNL 1 -2.629 -7.641 1.961 1.00 0.00 H +CONECT 1 2 52 53 54 +CONECT 2 3 7 7 +CONECT 3 4 4 55 +CONECT 4 5 56 +CONECT 5 6 6 8 +CONECT 6 7 57 +CONECT 7 58 +CONECT 8 9 9 31 +CONECT 9 10 59 +CONECT 10 11 32 32 +CONECT 11 12 60 61 +CONECT 12 13 13 17 +CONECT 13 14 62 +CONECT 14 15 15 48 +CONECT 15 16 63 +CONECT 16 17 17 19 +CONECT 17 18 +CONECT 18 64 +CONECT 19 20 65 66 +CONECT 20 21 21 42 +CONECT 21 22 67 +CONECT 22 23 23 44 +CONECT 23 24 68 +CONECT 24 25 42 42 +CONECT 25 26 69 70 +CONECT 26 27 27 36 +CONECT 27 28 41 +CONECT 28 29 34 34 +CONECT 29 30 71 72 +CONECT 30 31 31 32 +CONECT 31 73 +CONECT 32 33 +CONECT 33 74 +CONECT 34 35 75 +CONECT 35 36 36 37 +CONECT 36 76 +CONECT 37 38 38 39 39 +CONECT 37 40 +CONECT 40 77 +CONECT 41 78 +CONECT 42 43 +CONECT 43 79 +CONECT 44 45 45 46 46 +CONECT 44 47 +CONECT 47 80 +CONECT 48 49 49 50 50 +CONECT 48 51 +CONECT 51 81 +END diff --git a/structures_3d/QHFLAPBAXWBZDU-UHFFFAOYSA-N.sdf b/structures_3d/QHFLAPBAXWBZDU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d4ad760c08e6a98ba32ac88a4b6e2fce3ad8974e --- /dev/null +++ b/structures_3d/QHFLAPBAXWBZDU-UHFFFAOYSA-N.sdf @@ -0,0 +1,172 @@ + + RDKit 3D + + 81 86 0 0 0 0 0 0 0 0999 V2000 + 8.8437 1.3599 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5457 0.9239 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4185 0.8187 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1987 0.4450 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0808 0.1603 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2309 0.2228 -1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4493 0.5964 -2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7692 -0.1254 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1396 -1.3669 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8572 -1.6293 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2900 -3.0144 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2027 -3.1818 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8747 -4.1429 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2375 -4.3849 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9460 -3.7126 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2989 -2.7571 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9374 -2.4950 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3356 -1.5297 -1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1118 -1.9830 -1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8189 -0.7954 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1202 -0.9943 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7785 0.0292 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1621 1.2625 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8630 1.4976 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2854 2.8811 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7942 3.0545 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0786 2.3615 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2859 2.5959 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0879 1.8218 2.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8176 0.6547 1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0929 0.8722 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2257 -0.6072 1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0236 -0.7739 2.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9397 3.5525 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2418 4.2410 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1135 4.0014 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0656 5.4463 -1.4753 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2502 6.6399 -1.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4676 5.4872 -1.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0496 4.7962 -2.9529 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7502 1.4555 1.8666 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2151 0.4679 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9841 0.7376 -1.5959 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4145 -0.2611 0.5549 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3466 -1.3266 1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0374 1.0118 0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2174 -0.8303 -0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0642 -5.5575 1.9996 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1061 -4.9911 3.3277 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2540 -6.0193 1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0741 -6.8339 2.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2117 2.2665 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7274 1.5902 -2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6005 0.5744 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2634 1.0674 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1183 0.3856 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3819 0.0118 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5251 0.6731 -3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6618 -2.1502 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6192 -3.6397 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7625 -3.4511 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3474 -4.7013 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0069 -3.9123 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0119 -0.8679 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4988 -1.6767 -2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8581 -2.6622 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6175 -1.9550 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6860 2.0508 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6205 3.5068 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7531 3.3072 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4590 1.4845 3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8132 2.4996 2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5608 1.8522 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0290 -1.6387 2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0013 3.7503 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6489 4.5594 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9636 4.5014 -3.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1806 0.6629 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5842 -0.0738 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1233 -0.4561 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6294 -7.6409 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 16 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 0 + 30 32 1 0 + 32 33 1 0 + 28 34 2 0 + 34 35 1 0 + 35 36 2 0 + 35 37 1 0 + 37 38 2 0 + 37 39 2 0 + 37 40 1 0 + 27 41 1 0 + 24 42 2 0 + 42 43 1 0 + 22 44 1 0 + 44 45 2 0 + 44 46 2 0 + 44 47 1 0 + 14 48 1 0 + 48 49 2 0 + 48 50 2 0 + 48 51 1 0 + 7 2 2 0 + 31 8 1 0 + 32 10 2 0 + 17 12 1 0 + 42 20 1 0 + 36 26 1 0 + 1 52 1 0 + 1 53 1 0 + 1 54 1 0 + 3 55 1 0 + 4 56 1 0 + 6 57 1 0 + 7 58 1 0 + 9 59 1 0 + 11 60 1 0 + 11 61 1 0 + 13 62 1 0 + 15 63 1 0 + 18 64 1 0 + 19 65 1 0 + 19 66 1 0 + 21 67 1 0 + 23 68 1 0 + 25 69 1 0 + 25 70 1 0 + 29 71 1 0 + 29 72 1 0 + 31 73 1 0 + 33 74 1 0 + 34 75 1 0 + 36 76 1 0 + 40 77 1 0 + 41 78 1 0 + 43 79 1 0 + 47 80 1 0 + 51 81 1 0 +M END diff --git a/structures_3d/QHFLAPBAXWBZDU-UHFFFAOYSA-N.xyz b/structures_3d/QHFLAPBAXWBZDU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c3fa43914c9dd2add2e6dac3972b15240f786d9f --- /dev/null +++ b/structures_3d/QHFLAPBAXWBZDU-UHFFFAOYSA-N.xyz @@ -0,0 +1,83 @@ +81 + +C 8.843687 1.359885 -1.908975 +C 7.545699 0.923926 -1.300814 +C 7.418513 0.818733 0.086075 +C 6.198698 0.444951 0.662392 +C 5.080824 0.160311 -0.141519 +C 5.230926 0.222817 -1.532545 +C 6.449343 0.596421 -2.107536 +C 3.769176 -0.125369 0.458329 +C 3.139597 -1.366945 0.305002 +C 1.857173 -1.629303 0.834962 +C 1.289977 -3.014383 0.587964 +C -0.202737 -3.181827 0.384275 +C -0.874667 -4.142877 1.158720 +C -2.237466 -4.384929 0.960422 +C -2.946026 -3.712630 -0.034982 +C -2.298917 -2.757076 -0.834988 +C -0.937357 -2.494971 -0.600041 +O -0.335584 -1.529716 -1.361240 +C -3.111804 -1.982973 -1.856607 +C -3.818944 -0.795442 -1.230682 +C -5.120218 -0.994292 -0.731900 +C -5.778511 0.029179 -0.050534 +C -5.162073 1.262533 0.146234 +C -3.863034 1.497563 -0.344812 +C -3.285402 2.881103 -0.103727 +C -1.794217 3.054523 0.104495 +C -1.078570 2.361491 1.094444 +C 0.285858 2.595882 1.317121 +C 1.087928 1.821839 2.344593 +C 1.817612 0.654707 1.710142 +C 3.092882 0.872200 1.169391 +C 1.225715 -0.607239 1.560207 +O -0.023624 -0.773851 2.092112 +C 0.939737 3.552495 0.521627 +C 0.241842 4.240957 -0.468951 +C -1.113509 4.001367 -0.677470 +S 1.065648 5.446332 -1.475336 +O 0.250198 6.639937 -1.490482 +O 2.467561 5.487182 -1.097963 +O 1.049647 4.796233 -2.952896 +O -1.750242 1.455540 1.866588 +C -3.215117 0.467854 -1.058273 +O -1.984058 0.737626 -1.595942 +S -7.414477 -0.261094 0.554909 +O -7.346622 -1.326554 1.531106 +O -8.037351 1.011837 0.848215 +O -8.217411 -0.830322 -0.723002 +S -3.064226 -5.557533 1.999605 +O -3.106114 -4.991127 3.327739 +O -4.254040 -6.019343 1.318829 +O -2.074096 -6.833902 2.037174 +H 9.211718 2.266531 -1.404711 +H 8.727444 1.590207 -2.977541 +H 9.600461 0.574352 -1.803332 +H 8.263437 1.067388 0.735485 +H 6.118261 0.385644 1.746612 +H 4.381853 0.011782 -2.179948 +H 6.525099 0.673095 -3.185770 +H 3.661813 -2.150208 -0.245357 +H 1.619237 -3.639662 1.433699 +H 1.762504 -3.451060 -0.300544 +H -0.347371 -4.701287 1.931409 +H -4.006860 -3.912284 -0.172730 +H 0.011852 -0.867859 -0.722337 +H -2.498797 -1.676734 -2.715225 +H -3.858088 -2.662248 -2.299126 +H -5.617478 -1.955029 -0.859049 +H -5.685957 2.050850 0.686991 +H -3.620508 3.506757 -0.938370 +H -3.753053 3.307240 0.793605 +H 0.459032 1.484484 3.177967 +H 1.813233 2.499631 2.819267 +H 3.560791 1.852159 1.277608 +H -0.029047 -1.638706 2.555460 +H 2.001304 3.750272 0.667164 +H -1.648896 4.559396 -1.444500 +H 1.963624 4.501402 -3.151451 +H -1.180583 0.662871 1.953650 +H -1.584176 -0.073766 -1.951158 +H -9.123250 -0.456051 -0.690344 +H -2.629425 -7.640889 1.961127 diff --git a/structures_3d/QHGUCRYDKWKLMG-UHFFFAOYSA-N.pdb b/structures_3d/QHGUCRYDKWKLMG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..92cbf5d083cb1fb8ca655a9985a3d715d9d8a80c --- /dev/null +++ b/structures_3d/QHGUCRYDKWKLMG-UHFFFAOYSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 0.971 -1.306 -0.251 1.00 0.00 C +HETATM 2 C2 UNL 1 2.331 -1.067 -0.456 1.00 0.00 C +HETATM 3 C3 UNL 1 2.854 0.197 -0.211 1.00 0.00 C +HETATM 4 C4 UNL 1 2.040 1.231 0.236 1.00 0.00 C +HETATM 5 C5 UNL 1 0.679 0.992 0.442 1.00 0.00 C +HETATM 6 C6 UNL 1 0.129 -0.280 0.205 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.347 -0.545 0.416 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.218 0.089 -0.692 1.00 0.00 C +HETATM 9 N1 UNL 1 -3.643 -0.233 -0.511 1.00 0.00 N +HETATM 10 O1 UNL 1 -1.750 -0.021 1.690 1.00 0.00 O +HETATM 11 O2 UNL 1 4.187 0.384 -0.426 1.00 0.00 O +HETATM 12 H1 UNL 1 0.575 -2.299 -0.451 1.00 0.00 H +HETATM 13 H2 UNL 1 2.980 -1.864 -0.808 1.00 0.00 H +HETATM 14 H3 UNL 1 2.440 2.221 0.428 1.00 0.00 H +HETATM 15 H4 UNL 1 0.043 1.803 0.792 1.00 0.00 H +HETATM 16 H5 UNL 1 -1.528 -1.626 0.452 1.00 0.00 H +HETATM 17 H6 UNL 1 -1.898 -0.256 -1.681 1.00 0.00 H +HETATM 18 H7 UNL 1 -2.117 1.180 -0.666 1.00 0.00 H +HETATM 19 H8 UNL 1 -4.202 0.405 -1.074 1.00 0.00 H +HETATM 20 H9 UNL 1 -3.874 -0.031 0.466 1.00 0.00 H +HETATM 21 H10 UNL 1 -1.058 -0.281 2.322 1.00 0.00 H +HETATM 22 H11 UNL 1 4.408 1.307 -0.221 1.00 0.00 H +CONECT 1 2 2 6 12 +CONECT 2 3 13 +CONECT 3 4 4 11 +CONECT 4 5 14 +CONECT 5 6 6 15 +CONECT 6 7 +CONECT 7 8 10 16 +CONECT 8 9 17 18 +CONECT 9 19 20 +CONECT 10 21 +CONECT 11 22 +END diff --git a/structures_3d/QHGUCRYDKWKLMG-UHFFFAOYSA-N.sdf b/structures_3d/QHGUCRYDKWKLMG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..413146199ffc339ea1c86f0b9e32bafde6acebd3 --- /dev/null +++ b/structures_3d/QHGUCRYDKWKLMG-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 0.9707 -1.3055 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3307 -1.0666 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8543 0.1967 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0396 1.2307 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6789 0.9916 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1288 -0.2796 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3472 -0.5447 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2183 0.0887 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6425 -0.2331 -0.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7504 -0.0207 1.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1874 0.3840 -0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5746 -2.2990 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9795 -1.8640 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4398 2.2210 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0430 1.8034 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5278 -1.6261 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8979 -0.2565 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1165 1.1801 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2022 0.4049 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8745 -0.0313 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0579 -0.2811 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4077 1.3073 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 7 10 1 0 + 3 11 1 0 + 6 1 1 0 + 1 12 1 0 + 2 13 1 0 + 4 14 1 0 + 5 15 1 0 + 7 16 1 0 + 8 17 1 0 + 8 18 1 0 + 9 19 1 0 + 9 20 1 0 + 10 21 1 0 + 11 22 1 0 +M END diff --git a/structures_3d/QHGUCRYDKWKLMG-UHFFFAOYSA-N.xyz b/structures_3d/QHGUCRYDKWKLMG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..08e367b9b16ad0ba7e911652e89311af7382c7a1 --- /dev/null +++ b/structures_3d/QHGUCRYDKWKLMG-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C 0.970731 -1.305530 -0.250551 +C 2.330747 -1.066646 -0.456048 +C 2.854271 0.196676 -0.211349 +C 2.039638 1.230663 0.236062 +C 0.678905 0.991643 0.441697 +C 0.128833 -0.279624 0.204505 +C -1.347152 -0.544738 0.415693 +C -2.218345 0.088671 -0.691983 +N -3.642501 -0.233129 -0.510988 +O -1.750379 -0.020726 1.689695 +O 4.187440 0.383964 -0.425876 +H 0.574639 -2.299047 -0.450883 +H 2.979510 -1.863968 -0.807941 +H 2.439777 2.221020 0.428404 +H 0.043018 1.803388 0.791710 +H -1.527795 -1.626144 0.452005 +H -1.897940 -0.256483 -1.680845 +H -2.116513 1.180141 -0.666147 +H -4.202210 0.404917 -1.073797 +H -3.874469 -0.031258 0.465699 +H -1.057871 -0.281077 2.321760 +H 4.407666 1.307288 -0.220823 diff --git a/structures_3d/QHNMRGORAVHLFN-ALOVHOJYSA-N.pdb b/structures_3d/QHNMRGORAVHLFN-ALOVHOJYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..27996fb5b943c260466a7803e908143dec9618bb --- /dev/null +++ b/structures_3d/QHNMRGORAVHLFN-ALOVHOJYSA-N.pdb @@ -0,0 +1,243 @@ +HETATM 1 O1 UNL 1 1.206 -1.455 0.455 1.00 0.00 O +HETATM 2 C1 UNL 1 2.181 -1.297 1.509 1.00 0.00 C +HETATM 3 C2 UNL 1 2.537 0.179 1.604 1.00 0.00 C +HETATM 4 C3 UNL 1 3.281 0.682 0.337 1.00 0.00 C +HETATM 5 O2 UNL 1 2.479 1.341 -0.652 1.00 0.00 O +HETATM 6 C4 UNL 1 2.019 2.653 -0.312 1.00 0.00 C +HETATM 7 C5 UNL 1 1.718 3.428 -1.612 1.00 0.00 C +HETATM 8 O3 UNL 1 2.938 3.654 -2.351 1.00 0.00 O +HETATM 9 C6 UNL 1 1.078 4.790 -1.284 1.00 0.00 C +HETATM 10 O4 UNL 1 -0.302 4.701 -1.659 1.00 0.00 O +HETATM 11 C7 UNL 1 1.150 5.141 0.215 1.00 0.00 C +HETATM 12 O5 UNL 1 0.969 6.548 0.441 1.00 0.00 O +HETATM 13 C8 UNL 1 2.520 4.722 0.804 1.00 0.00 C +HETATM 14 C9 UNL 1 2.544 4.836 2.342 1.00 0.00 C +HETATM 15 O6 UNL 1 2.177 6.126 2.823 1.00 0.00 O +HETATM 16 O7 UNL 1 2.951 3.395 0.474 1.00 0.00 O +HETATM 17 C10 UNL 1 3.980 -0.501 -0.384 1.00 0.00 C +HETATM 18 C11 UNL 1 5.120 0.019 -1.307 1.00 0.00 C +HETATM 19 N1 UNL 1 6.472 -0.477 -1.020 1.00 0.00 N +HETATM 20 C12 UNL 1 7.315 0.419 -0.204 1.00 0.00 C +HETATM 21 C13 UNL 1 6.934 0.428 1.295 1.00 0.00 C +HETATM 22 O8 UNL 1 6.878 -0.895 1.830 1.00 0.00 O +HETATM 23 C14 UNL 1 8.769 -0.055 -0.428 1.00 0.00 C +HETATM 24 C15 UNL 1 9.811 0.860 0.206 1.00 0.00 C +HETATM 25 O9 UNL 1 4.476 -1.482 0.543 1.00 0.00 O +HETATM 26 C16 UNL 1 3.446 -2.156 1.264 1.00 0.00 C +HETATM 27 O10 UNL 1 2.993 -3.318 0.565 1.00 0.00 O +HETATM 28 C17 UNL 1 3.904 -4.438 0.546 1.00 0.00 C +HETATM 29 C18 UNL 1 3.507 -5.249 -0.706 1.00 0.00 C +HETATM 30 C19 UNL 1 4.488 -6.356 -1.114 1.00 0.00 C +HETATM 31 O11 UNL 1 4.114 -6.874 -2.390 1.00 0.00 O +HETATM 32 O12 UNL 1 2.155 -5.749 -0.588 1.00 0.00 O +HETATM 33 C20 UNL 1 1.908 -6.545 0.564 1.00 0.00 C +HETATM 34 O13 UNL 1 0.570 -7.054 0.525 1.00 0.00 O +HETATM 35 C21 UNL 1 -0.506 -6.108 0.429 1.00 0.00 C +HETATM 36 C22 UNL 1 -1.051 -5.968 -1.004 1.00 0.00 C +HETATM 37 O14 UNL 1 -0.061 -5.557 -1.955 1.00 0.00 O +HETATM 38 C23 UNL 1 -2.141 -4.884 -1.033 1.00 0.00 C +HETATM 39 O15 UNL 1 -2.902 -5.029 -2.239 1.00 0.00 O +HETATM 40 C24 UNL 1 -2.994 -4.892 0.265 1.00 0.00 C +HETATM 41 O16 UNL 1 -4.359 -4.505 0.075 1.00 0.00 O +HETATM 42 C25 UNL 1 -4.538 -3.163 -0.394 1.00 0.00 C +HETATM 43 C26 UNL 1 -5.113 -2.210 0.668 1.00 0.00 C +HETATM 44 C27 UNL 1 -4.295 -2.194 1.963 1.00 0.00 C +HETATM 45 O17 UNL 1 -2.961 -1.754 1.698 1.00 0.00 O +HETATM 46 O18 UNL 1 -5.133 -0.854 0.175 1.00 0.00 O +HETATM 47 C28 UNL 1 -5.437 -0.718 -1.217 1.00 0.00 C +HETATM 48 O19 UNL 1 -6.099 0.526 -1.471 1.00 0.00 O +HETATM 49 C29 UNL 1 -5.247 1.662 -1.285 1.00 0.00 C +HETATM 50 C30 UNL 1 -5.983 2.705 -0.412 1.00 0.00 C +HETATM 51 O20 UNL 1 -5.861 2.308 0.964 1.00 0.00 O +HETATM 52 C31 UNL 1 -5.411 4.128 -0.589 1.00 0.00 C +HETATM 53 C32 UNL 1 -3.976 4.061 -1.163 1.00 0.00 C +HETATM 54 O21 UNL 1 -3.386 5.338 -1.396 1.00 0.00 O +HETATM 55 C33 UNL 1 -3.101 6.175 -0.262 1.00 0.00 C +HETATM 56 C34 UNL 1 -2.273 5.449 0.816 1.00 0.00 C +HETATM 57 O22 UNL 1 -3.164 4.856 1.775 1.00 0.00 O +HETATM 58 C35 UNL 1 -1.298 6.381 1.539 1.00 0.00 C +HETATM 59 C36 UNL 1 -0.362 7.070 0.510 1.00 0.00 C +HETATM 60 O23 UNL 1 -0.914 7.202 -0.802 1.00 0.00 O +HETATM 61 C37 UNL 1 -2.337 7.394 -0.846 1.00 0.00 C +HETATM 62 C38 UNL 1 -2.773 8.746 -0.247 1.00 0.00 C +HETATM 63 O24 UNL 1 -4.170 8.965 -0.420 1.00 0.00 O +HETATM 64 O25 UNL 1 -0.627 5.663 2.585 1.00 0.00 O +HETATM 65 O26 UNL 1 -3.916 3.373 -2.425 1.00 0.00 O +HETATM 66 C39 UNL 1 -4.902 2.343 -2.614 1.00 0.00 C +HETATM 67 C40 UNL 1 -4.341 1.395 -3.671 1.00 0.00 C +HETATM 68 O27 UNL 1 -4.072 2.111 -4.875 1.00 0.00 O +HETATM 69 O28 UNL 1 -6.268 4.853 -1.490 1.00 0.00 O +HETATM 70 C41 UNL 1 -6.281 -1.881 -1.774 1.00 0.00 C +HETATM 71 O29 UNL 1 -7.545 -1.986 -1.092 1.00 0.00 O +HETATM 72 C42 UNL 1 -5.502 -3.198 -1.604 1.00 0.00 C +HETATM 73 O30 UNL 1 -6.447 -4.279 -1.492 1.00 0.00 O +HETATM 74 O31 UNL 1 -2.981 -6.193 0.854 1.00 0.00 O +HETATM 75 C43 UNL 1 -1.676 -6.612 1.311 1.00 0.00 C +HETATM 76 C44 UNL 1 -1.501 -6.215 2.783 1.00 0.00 C +HETATM 77 O32 UNL 1 -2.572 -6.752 3.555 1.00 0.00 O +HETATM 78 C45 UNL 1 2.291 -5.848 1.903 1.00 0.00 C +HETATM 79 O33 UNL 1 1.405 -4.772 2.251 1.00 0.00 O +HETATM 80 C46 UNL 1 3.720 -5.283 1.827 1.00 0.00 C +HETATM 81 O34 UNL 1 4.690 -6.327 1.874 1.00 0.00 O +HETATM 82 O35 UNL 1 1.336 0.907 1.881 1.00 0.00 O +HETATM 83 H1 UNL 1 1.464 -2.257 -0.044 1.00 0.00 H +HETATM 84 H2 UNL 1 1.673 -1.639 2.417 1.00 0.00 H +HETATM 85 H3 UNL 1 3.201 0.321 2.462 1.00 0.00 H +HETATM 86 H4 UNL 1 4.053 1.378 0.673 1.00 0.00 H +HETATM 87 H5 UNL 1 1.082 2.529 0.240 1.00 0.00 H +HETATM 88 H6 UNL 1 1.073 2.817 -2.258 1.00 0.00 H +HETATM 89 H7 UNL 1 2.678 3.886 -3.262 1.00 0.00 H +HETATM 90 H8 UNL 1 1.531 5.591 -1.883 1.00 0.00 H +HETATM 91 H9 UNL 1 -0.539 5.537 -2.115 1.00 0.00 H +HETATM 92 H10 UNL 1 0.382 4.571 0.741 1.00 0.00 H +HETATM 93 H11 UNL 1 3.281 5.413 0.417 1.00 0.00 H +HETATM 94 H12 UNL 1 3.544 4.600 2.722 1.00 0.00 H +HETATM 95 H13 UNL 1 1.865 4.101 2.784 1.00 0.00 H +HETATM 96 H14 UNL 1 2.794 6.757 2.414 1.00 0.00 H +HETATM 97 H15 UNL 1 3.266 -1.004 -1.049 1.00 0.00 H +HETATM 98 H16 UNL 1 5.102 1.110 -1.416 1.00 0.00 H +HETATM 99 H17 UNL 1 4.891 -0.348 -2.318 1.00 0.00 H +HETATM 100 H18 UNL 1 6.426 -1.405 -0.606 1.00 0.00 H +HETATM 101 H19 UNL 1 7.240 1.443 -0.590 1.00 0.00 H +HETATM 102 H20 UNL 1 5.958 0.891 1.453 1.00 0.00 H +HETATM 103 H21 UNL 1 7.645 1.006 1.891 1.00 0.00 H +HETATM 104 H22 UNL 1 6.136 -1.328 1.374 1.00 0.00 H +HETATM 105 H23 UNL 1 8.911 -1.077 -0.051 1.00 0.00 H +HETATM 106 H24 UNL 1 8.974 -0.088 -1.507 1.00 0.00 H +HETATM 107 H25 UNL 1 9.680 1.895 -0.127 1.00 0.00 H +HETATM 108 H26 UNL 1 10.820 0.537 -0.079 1.00 0.00 H +HETATM 109 H27 UNL 1 9.759 0.832 1.298 1.00 0.00 H +HETATM 110 H28 UNL 1 3.872 -2.440 2.231 1.00 0.00 H +HETATM 111 H29 UNL 1 4.937 -4.088 0.442 1.00 0.00 H +HETATM 112 H30 UNL 1 3.450 -4.550 -1.551 1.00 0.00 H +HETATM 113 H31 UNL 1 4.504 -7.201 -0.421 1.00 0.00 H +HETATM 114 H32 UNL 1 5.504 -5.959 -1.202 1.00 0.00 H +HETATM 115 H33 UNL 1 3.168 -7.112 -2.342 1.00 0.00 H +HETATM 116 H34 UNL 1 2.527 -7.444 0.481 1.00 0.00 H +HETATM 117 H35 UNL 1 -0.192 -5.115 0.749 1.00 0.00 H +HETATM 118 H36 UNL 1 -1.433 -6.929 -1.363 1.00 0.00 H +HETATM 119 H37 UNL 1 0.793 -5.943 -1.668 1.00 0.00 H +HETATM 120 H38 UNL 1 -1.667 -3.898 -1.104 1.00 0.00 H +HETATM 121 H39 UNL 1 -2.238 -5.148 -2.945 1.00 0.00 H +HETATM 122 H40 UNL 1 -2.547 -4.208 0.995 1.00 0.00 H +HETATM 123 H41 UNL 1 -3.590 -2.734 -0.747 1.00 0.00 H +HETATM 124 H42 UNL 1 -6.133 -2.506 0.942 1.00 0.00 H +HETATM 125 H43 UNL 1 -4.250 -3.187 2.427 1.00 0.00 H +HETATM 126 H44 UNL 1 -4.730 -1.497 2.688 1.00 0.00 H +HETATM 127 H45 UNL 1 -3.060 -0.818 1.428 1.00 0.00 H +HETATM 128 H46 UNL 1 -4.483 -0.710 -1.757 1.00 0.00 H +HETATM 129 H47 UNL 1 -4.328 1.366 -0.764 1.00 0.00 H +HETATM 130 H48 UNL 1 -7.055 2.698 -0.654 1.00 0.00 H +HETATM 131 H49 UNL 1 -6.771 2.114 1.264 1.00 0.00 H +HETATM 132 H50 UNL 1 -5.437 4.664 0.363 1.00 0.00 H +HETATM 133 H51 UNL 1 -3.338 3.485 -0.489 1.00 0.00 H +HETATM 134 H52 UNL 1 -4.069 6.494 0.144 1.00 0.00 H +HETATM 135 H53 UNL 1 -1.727 4.605 0.390 1.00 0.00 H +HETATM 136 H54 UNL 1 -2.600 4.589 2.528 1.00 0.00 H +HETATM 137 H55 UNL 1 -1.896 7.141 2.059 1.00 0.00 H +HETATM 138 H56 UNL 1 -0.211 8.094 0.877 1.00 0.00 H +HETATM 139 H57 UNL 1 -2.581 7.455 -1.914 1.00 0.00 H +HETATM 140 H58 UNL 1 -2.222 9.569 -0.721 1.00 0.00 H +HETATM 141 H59 UNL 1 -2.558 8.810 0.822 1.00 0.00 H +HETATM 142 H60 UNL 1 -4.315 9.169 -1.360 1.00 0.00 H +HETATM 143 H61 UNL 1 0.239 6.099 2.749 1.00 0.00 H +HETATM 144 H62 UNL 1 -5.793 2.814 -3.043 1.00 0.00 H +HETATM 145 H63 UNL 1 -3.393 0.952 -3.349 1.00 0.00 H +HETATM 146 H64 UNL 1 -5.037 0.586 -3.914 1.00 0.00 H +HETATM 147 H65 UNL 1 -3.768 3.000 -4.587 1.00 0.00 H +HETATM 148 H66 UNL 1 -6.308 5.767 -1.148 1.00 0.00 H +HETATM 149 H67 UNL 1 -6.521 -1.711 -2.830 1.00 0.00 H +HETATM 150 H68 UNL 1 -7.845 -2.902 -1.273 1.00 0.00 H +HETATM 151 H69 UNL 1 -4.915 -3.388 -2.510 1.00 0.00 H +HETATM 152 H70 UNL 1 -5.926 -5.028 -1.127 1.00 0.00 H +HETATM 153 H71 UNL 1 -1.709 -7.710 1.274 1.00 0.00 H +HETATM 154 H72 UNL 1 -0.561 -6.599 3.191 1.00 0.00 H +HETATM 155 H73 UNL 1 -1.520 -5.129 2.907 1.00 0.00 H +HETATM 156 H74 UNL 1 -3.387 -6.619 3.026 1.00 0.00 H +HETATM 157 H75 UNL 1 2.208 -6.583 2.708 1.00 0.00 H +HETATM 158 H76 UNL 1 1.488 -4.096 1.550 1.00 0.00 H +HETATM 159 H77 UNL 1 3.895 -4.640 2.697 1.00 0.00 H +HETATM 160 H78 UNL 1 4.694 -6.676 2.788 1.00 0.00 H +HETATM 161 H79 UNL 1 0.697 0.571 1.221 1.00 0.00 H +CONECT 1 2 83 +CONECT 2 3 26 84 +CONECT 3 4 82 85 +CONECT 4 5 17 86 +CONECT 5 6 +CONECT 6 7 16 87 +CONECT 7 8 9 88 +CONECT 8 89 +CONECT 9 10 11 90 +CONECT 10 91 +CONECT 11 12 13 92 +CONECT 12 59 +CONECT 13 14 16 93 +CONECT 14 15 94 95 +CONECT 15 96 +CONECT 17 18 25 97 +CONECT 18 19 98 99 +CONECT 19 20 100 +CONECT 20 21 23 101 +CONECT 21 22 102 103 +CONECT 22 104 +CONECT 23 24 105 106 +CONECT 24 107 108 109 +CONECT 25 26 +CONECT 26 27 110 +CONECT 27 28 +CONECT 28 29 80 111 +CONECT 29 30 32 112 +CONECT 30 31 113 114 +CONECT 31 115 +CONECT 32 33 +CONECT 33 34 78 116 +CONECT 34 35 +CONECT 35 36 75 117 +CONECT 36 37 38 118 +CONECT 37 119 +CONECT 38 39 40 120 +CONECT 39 121 +CONECT 40 41 74 122 +CONECT 41 42 +CONECT 42 43 72 123 +CONECT 43 44 46 124 +CONECT 44 45 125 126 +CONECT 45 127 +CONECT 46 47 +CONECT 47 48 70 128 +CONECT 48 49 +CONECT 49 50 66 129 +CONECT 50 51 52 130 +CONECT 51 131 +CONECT 52 53 69 132 +CONECT 53 54 65 133 +CONECT 54 55 +CONECT 55 56 61 134 +CONECT 56 57 58 135 +CONECT 57 136 +CONECT 58 59 64 137 +CONECT 59 60 138 +CONECT 60 61 +CONECT 61 62 139 +CONECT 62 63 140 141 +CONECT 63 142 +CONECT 64 143 +CONECT 65 66 +CONECT 66 67 144 +CONECT 67 68 145 146 +CONECT 68 147 +CONECT 69 148 +CONECT 70 71 72 149 +CONECT 71 150 +CONECT 72 73 151 +CONECT 73 152 +CONECT 74 75 +CONECT 75 76 153 +CONECT 76 77 154 155 +CONECT 77 156 +CONECT 78 79 80 157 +CONECT 79 158 +CONECT 80 81 159 +CONECT 81 160 +CONECT 82 161 +END diff --git a/structures_3d/QHNMRGORAVHLFN-ALOVHOJYSA-N.sdf b/structures_3d/QHNMRGORAVHLFN-ALOVHOJYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..62974f4d3d2d1ba0bd0f7405d6bd112b8beb3105 --- /dev/null +++ b/structures_3d/QHNMRGORAVHLFN-ALOVHOJYSA-N.sdf @@ -0,0 +1,334 @@ + + RDKit 3D + +161168 0 0 0 0 0 0 0 0999 V2000 + 1.2060 -1.4552 0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1807 -1.2966 1.5086 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5366 0.1793 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2811 0.6823 0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4787 1.3408 -0.6525 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0187 2.6534 -0.3120 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7178 3.4279 -1.6119 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9383 3.6537 -2.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0781 4.7898 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3018 4.7014 -1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1498 5.1415 0.2151 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9690 6.5476 0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5202 4.7222 0.8039 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5436 4.8360 2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1771 6.1262 2.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9506 3.3952 0.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9800 -0.5009 -0.3839 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1199 0.0191 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4720 -0.4771 -1.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3146 0.4189 -0.2040 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.9338 0.4279 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8783 -0.8946 1.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7688 -0.0550 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8113 0.8598 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4764 -1.4816 0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4462 -2.1563 1.2637 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9928 -3.3176 0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9036 -4.4381 0.5464 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.5069 -5.2490 -0.7062 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4884 -6.3565 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1139 -6.8735 -2.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1549 -5.7487 -0.5883 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9080 -6.5454 0.5641 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5699 -7.0542 0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5064 -6.1083 0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0513 -5.9676 -1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0608 -5.5574 -1.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1411 -4.8835 -1.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9024 -5.0287 -2.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9943 -4.8917 0.2650 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3589 -4.5049 0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5376 -3.1632 -0.3940 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.1135 -2.2095 0.6681 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2952 -2.1940 1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9606 -1.7541 1.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1329 -0.8538 0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4374 -0.7177 -1.2166 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.0995 0.5256 -1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2474 1.6622 -1.2848 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.9833 2.7051 -0.4123 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.8613 2.3082 0.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4115 4.1280 -0.5887 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.9758 4.0608 -1.1626 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3858 5.3378 -1.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1015 6.1752 -0.2619 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2729 5.4494 0.8161 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.1645 4.8562 1.7748 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2982 6.3814 1.5390 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3623 7.0701 0.5100 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9144 7.2016 -0.8024 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3368 7.3939 -0.8461 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.7733 8.7456 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1697 8.9652 -0.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6271 5.6628 2.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9161 3.3732 -2.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9015 2.3429 -2.6143 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3408 1.3950 -3.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0716 2.1112 -4.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2683 4.8530 -1.4898 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2807 -1.8812 -1.7735 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.5448 -1.9861 -1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5024 -3.1984 -1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4467 -4.2792 -1.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9815 -6.1927 0.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6756 -6.6124 1.3109 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5006 -6.2148 2.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5716 -6.7519 3.5555 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2907 -5.8479 1.9027 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4054 -4.7716 2.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7202 -5.2835 1.8271 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.6895 -6.3271 1.8736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3357 0.9075 1.8814 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4643 -2.2573 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6726 -1.6394 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2011 0.3210 2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0532 1.3781 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0820 2.5289 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0733 2.8173 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6782 3.8858 -3.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5313 5.5912 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5387 5.5368 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3823 4.5715 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2809 5.4130 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5440 4.6004 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8648 4.1007 2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7941 6.7572 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2657 -1.0037 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1024 1.1102 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8912 -0.3480 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4262 -1.4052 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2396 1.4435 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9580 0.8910 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6447 1.0057 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1360 -1.3280 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9108 -1.0767 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9741 -0.0881 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6803 1.8954 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8200 0.5371 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7593 0.8324 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8718 -2.4402 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9372 -4.0881 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4501 -4.5497 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5041 -7.2005 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5043 -5.9590 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1684 -7.1117 -2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5270 -7.4444 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1922 -5.1149 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4334 -6.9289 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7930 -5.9430 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6675 -3.8979 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2384 -5.1481 -2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5470 -4.2078 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5905 -2.7341 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1334 -2.5065 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2504 -3.1867 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7305 -1.4974 2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0601 -0.8185 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4826 -0.7100 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3276 1.3657 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0548 2.6983 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7713 2.1142 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4367 4.6644 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3376 3.4853 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0691 6.4939 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7273 4.6048 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6000 4.5895 2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8962 7.1406 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2107 8.0943 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5811 7.4554 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2222 9.5687 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5579 8.8104 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3153 9.1686 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2395 6.0990 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7929 2.8138 -3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3928 0.9523 -3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0368 0.5861 -3.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7681 3.0005 -4.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3078 5.7666 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5213 -1.7114 -2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8450 -2.9018 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9153 -3.3880 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9264 -5.0277 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7088 -7.7103 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5606 -6.5991 3.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5200 -5.1286 2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3870 -6.6187 3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2079 -6.5829 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4885 -4.0955 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8954 -4.6397 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6943 -6.6765 2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6970 0.5707 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 4 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 20 23 1 0 + 23 24 1 0 + 17 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 29 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 36 38 1 0 + 38 39 1 0 + 38 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 43 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 50 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 56 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 58 64 1 0 + 53 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 52 69 1 0 + 47 70 1 0 + 70 71 1 0 + 70 72 1 0 + 72 73 1 0 + 40 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 33 78 1 0 + 78 79 1 0 + 78 80 1 0 + 80 81 1 0 + 3 82 1 0 + 26 2 1 0 + 16 6 1 0 + 59 12 1 0 + 80 28 1 0 + 75 35 1 0 + 72 42 1 0 + 66 49 1 0 + 61 55 1 0 + 1 83 1 0 + 2 84 1 1 + 3 85 1 0 + 4 86 1 1 + 6 87 1 1 + 7 88 1 6 + 8 89 1 0 + 9 90 1 0 + 10 91 1 0 + 11 92 1 1 + 13 93 1 6 + 14 94 1 0 + 14 95 1 0 + 15 96 1 0 + 17 97 1 6 + 18 98 1 0 + 18 99 1 0 + 19100 1 0 + 20101 1 6 + 21102 1 0 + 21103 1 0 + 22104 1 0 + 23105 1 0 + 23106 1 0 + 24107 1 0 + 24108 1 0 + 24109 1 0 + 26110 1 1 + 28111 1 6 + 29112 1 6 + 30113 1 0 + 30114 1 0 + 31115 1 0 + 33116 1 6 + 35117 1 1 + 36118 1 0 + 37119 1 0 + 38120 1 6 + 39121 1 0 + 40122 1 1 + 42123 1 6 + 43124 1 1 + 44125 1 0 + 44126 1 0 + 45127 1 0 + 47128 1 6 + 49129 1 1 + 50130 1 6 + 51131 1 0 + 52132 1 1 + 53133 1 1 + 55134 1 1 + 56135 1 6 + 57136 1 0 + 58137 1 1 + 59138 1 1 + 61139 1 6 + 62140 1 0 + 62141 1 0 + 63142 1 0 + 64143 1 0 + 66144 1 6 + 67145 1 0 + 67146 1 0 + 68147 1 0 + 69148 1 0 + 70149 1 6 + 71150 1 0 + 72151 1 0 + 73152 1 0 + 75153 1 1 + 76154 1 0 + 76155 1 0 + 77156 1 0 + 78157 1 1 + 79158 1 0 + 80159 1 1 + 81160 1 0 + 82161 1 0 +M END diff --git a/structures_3d/QHNMRGORAVHLFN-ALOVHOJYSA-N.xyz b/structures_3d/QHNMRGORAVHLFN-ALOVHOJYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3baded690c47954e5c0a2319009eaa19c8ed9c2c --- /dev/null +++ b/structures_3d/QHNMRGORAVHLFN-ALOVHOJYSA-N.xyz @@ -0,0 +1,163 @@ +161 + +O 1.206045 -1.455238 0.455285 +C 2.180705 -1.296607 1.508567 +C 2.536564 0.179336 1.603702 +C 3.281107 0.682335 0.337101 +O 2.478672 1.340812 -0.652477 +C 2.018672 2.653403 -0.312011 +C 1.717787 3.427864 -1.611869 +O 2.938328 3.653690 -2.351057 +C 1.078078 4.789801 -1.284459 +O -0.301778 4.701376 -1.659109 +C 1.149786 5.141486 0.215140 +O 0.968976 6.547587 0.441064 +C 2.520179 4.722182 0.803905 +C 2.543637 4.836012 2.341794 +O 2.177135 6.126199 2.822938 +O 2.950619 3.395185 0.474322 +C 3.980036 -0.500895 -0.383909 +C 5.119904 0.019115 -1.306616 +N 6.472009 -0.477144 -1.020319 +C 7.314572 0.418927 -0.204032 +C 6.933840 0.427941 1.294974 +O 6.878298 -0.894600 1.829729 +C 8.768769 -0.054974 -0.427529 +C 9.811293 0.859752 0.205910 +O 4.476367 -1.481625 0.543382 +C 3.446210 -2.156304 1.263659 +O 2.992763 -3.317589 0.564950 +C 3.903650 -4.438115 0.546409 +C 3.506908 -5.249009 -0.706168 +C 4.488448 -6.356491 -1.113751 +O 4.113916 -6.873516 -2.389631 +O 2.154945 -5.748670 -0.588343 +C 1.908038 -6.545404 0.564118 +O 0.569920 -7.054176 0.525437 +C -0.506408 -6.108325 0.429475 +C -1.051284 -5.967594 -1.003557 +O -0.060841 -5.557375 -1.954861 +C -2.141128 -4.883519 -1.032997 +O -2.902433 -5.028729 -2.238537 +C -2.994261 -4.891669 0.265009 +O -4.358856 -4.504853 0.075489 +C -4.537591 -3.163235 -0.394046 +C -5.113499 -2.209547 0.668111 +C -4.295206 -2.194002 1.962702 +O -2.960635 -1.754076 1.698087 +O -5.132923 -0.853818 0.175000 +C -5.437429 -0.717663 -1.216605 +O -6.099478 0.525630 -1.471266 +C -5.247375 1.662181 -1.284796 +C -5.983258 2.705136 -0.412321 +O -5.861300 2.308193 0.963956 +C -5.411471 4.128010 -0.588737 +C -3.975790 4.060764 -1.162615 +O -3.385798 5.337810 -1.395959 +C -3.101471 6.175222 -0.261936 +C -2.272933 5.449373 0.816086 +O -3.164467 4.856242 1.774824 +C -1.298171 6.381421 1.539028 +C -0.362254 7.070134 0.509988 +O -0.914364 7.201591 -0.802376 +C -2.336779 7.393865 -0.846150 +C -2.773286 8.745561 -0.247207 +O -4.169682 8.965178 -0.420102 +O -0.627149 5.662792 2.585179 +O -3.916094 3.373240 -2.425146 +C -4.901529 2.342908 -2.614264 +C -4.340825 1.394976 -3.670951 +O -4.071617 2.111151 -4.874648 +O -6.268279 4.853010 -1.489829 +C -6.280694 -1.881246 -1.773535 +O -7.544833 -1.986074 -1.091855 +C -5.502375 -3.198399 -1.603751 +O -6.446714 -4.279181 -1.491532 +O -2.981492 -6.192731 0.854247 +C -1.675589 -6.612415 1.310914 +C -1.500630 -6.214841 2.782700 +O -2.571561 -6.751891 3.555488 +C 2.290719 -5.847851 1.902691 +O 1.405379 -4.771553 2.251420 +C 3.720168 -5.283469 1.827060 +O 4.689529 -6.327058 1.873572 +O 1.335727 0.907469 1.881354 +H 1.464289 -2.257317 -0.044386 +H 1.672647 -1.639419 2.416735 +H 3.201081 0.320998 2.461620 +H 4.053231 1.378059 0.672778 +H 1.082012 2.528907 0.239860 +H 1.073349 2.817325 -2.257821 +H 2.678214 3.885824 -3.261996 +H 1.531346 5.591248 -1.882759 +H -0.538657 5.536839 -2.114542 +H 0.382334 4.571455 0.741101 +H 3.280878 5.413022 0.416582 +H 3.543973 4.600447 2.722307 +H 1.864761 4.100661 2.784205 +H 2.794052 6.757187 2.413596 +H 3.265708 -1.003664 -1.048941 +H 5.102449 1.110233 -1.416219 +H 4.891208 -0.347979 -2.318199 +H 6.426212 -1.405236 -0.606066 +H 7.239645 1.443453 -0.590396 +H 5.957977 0.891013 1.452947 +H 7.644702 1.005720 1.891363 +H 6.135971 -1.328035 1.373757 +H 8.910788 -1.076747 -0.051432 +H 8.974088 -0.088052 -1.507204 +H 9.680315 1.895400 -0.126735 +H 10.819985 0.537149 -0.079323 +H 9.759349 0.832360 1.298277 +H 3.871789 -2.440241 2.230580 +H 4.937208 -4.088083 0.441841 +H 3.450147 -4.549650 -1.551249 +H 4.504093 -7.200501 -0.421075 +H 5.504260 -5.958972 -1.201774 +H 3.168416 -7.111674 -2.341762 +H 2.527006 -7.444355 0.480757 +H -0.192230 -5.114946 0.749295 +H -1.433441 -6.928945 -1.363335 +H 0.792996 -5.942956 -1.668356 +H -1.667494 -3.897878 -1.104368 +H -2.238364 -5.148101 -2.945148 +H -2.546980 -4.207792 0.994713 +H -3.590480 -2.734104 -0.747284 +H -6.133397 -2.506493 0.942190 +H -4.250373 -3.186690 2.426702 +H -4.730487 -1.497359 2.687662 +H -3.060141 -0.818483 1.427618 +H -4.482592 -0.709995 -1.756574 +H -4.327578 1.365664 -0.764281 +H -7.054765 2.698290 -0.653852 +H -6.771313 2.114222 1.264485 +H -5.436657 4.664405 0.363421 +H -3.337609 3.485269 -0.489111 +H -4.069138 6.493905 0.143908 +H -1.727292 4.604838 0.389778 +H -2.600015 4.589459 2.528237 +H -1.896246 7.140628 2.059321 +H -0.210686 8.094260 0.877420 +H -2.581143 7.455408 -1.914218 +H -2.222187 9.568717 -0.720637 +H -2.557913 8.810435 0.821701 +H -4.315308 9.168553 -1.360233 +H 0.239479 6.099014 2.748578 +H -5.792942 2.813783 -3.043341 +H -3.392751 0.952335 -3.348669 +H -5.036822 0.586089 -3.914041 +H -3.768070 3.000453 -4.587327 +H -6.307773 5.766562 -1.147523 +H -6.521334 -1.711402 -2.830189 +H -7.844966 -2.901785 -1.273498 +H -4.915298 -3.387955 -2.509983 +H -5.926382 -5.027674 -1.126764 +H -1.708767 -7.710296 1.274126 +H -0.560553 -6.599122 3.190821 +H -1.520001 -5.128555 2.907238 +H -3.387010 -6.618656 3.025915 +H 2.207911 -6.582865 2.708322 +H 1.488500 -4.095504 1.550341 +H 3.895371 -4.639716 2.697269 +H 4.694260 -6.676489 2.788129 +H 0.696989 0.570707 1.221209 diff --git a/structures_3d/QHPPIHZTNZWHFA-UHFFFAOYSA-L.pdb b/structures_3d/QHPPIHZTNZWHFA-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6db0b0bf68113796c8006d8bb09f385f13a74f30 --- /dev/null +++ b/structures_3d/QHPPIHZTNZWHFA-UHFFFAOYSA-L.pdb @@ -0,0 +1,150 @@ +HETATM 1 PT1 UNL 1 -0.020 -0.242 0.000 1.00 0.00 PT +HETATM 2 CL1 UNL 1 -1.632 0.661 0.000 1.00 0.00 CL +HETATM 3 CL2 UNL 1 1.652 -0.810 0.000 1.00 0.00 CL +HETATM 4 C1 UNL 1 6.150 -0.277 -0.293 1.00 0.00 C +HETATM 5 C2 UNL 1 6.622 -0.287 1.139 1.00 0.00 C +HETATM 6 C3 UNL 1 6.759 0.871 -1.028 1.00 0.00 C +HETATM 7 C4 UNL 1 6.580 -1.587 -0.928 1.00 0.00 C +HETATM 8 C5 UNL 1 4.670 -0.118 -0.255 1.00 0.00 C +HETATM 9 C6 UNL 1 4.110 1.137 -0.269 1.00 0.00 C +HETATM 10 C7 UNL 1 2.714 1.242 -0.232 1.00 0.00 C +HETATM 11 C8 UNL 1 2.159 2.593 -0.247 1.00 0.00 C +HETATM 12 C9 UNL 1 0.682 2.569 -0.218 1.00 0.00 C +HETATM 13 C10 UNL 1 0.028 3.779 -0.239 1.00 0.00 C +HETATM 14 C11 UNL 1 -1.335 3.933 -0.213 1.00 0.00 C +HETATM 15 C12 UNL 1 -2.083 2.753 -0.162 1.00 0.00 C +HETATM 16 C13 UNL 1 -1.446 1.506 -0.138 1.00 0.00 C +HETATM 17 C14 UNL 1 -0.077 1.418 -0.168 1.00 0.00 C +HETATM 18 O1 UNL 1 0.538 0.178 -0.151 1.00 0.00 O +HETATM 19 C15 UNL 1 1.922 0.086 -0.184 1.00 0.00 C +HETATM 20 C16 UNL 1 2.506 -1.149 -0.172 1.00 0.00 C +HETATM 21 C17 UNL 1 3.907 -1.251 -0.207 1.00 0.00 C +HETATM 22 C18 UNL 1 1.794 -2.417 -0.151 1.00 0.00 C +HETATM 23 C19 UNL 1 2.232 -3.398 -0.997 1.00 0.00 C +HETATM 24 C20 UNL 1 1.668 -4.648 -1.109 1.00 0.00 C +HETATM 25 C21 UNL 1 0.582 -4.918 -0.305 1.00 0.00 C +HETATM 26 C22 UNL 1 -0.031 -6.220 -0.408 1.00 0.00 C +HETATM 27 O2 UNL 1 0.480 -7.051 -1.229 1.00 0.00 O +HETATM 28 O3 UNL 1 -1.127 -6.657 0.301 1.00 0.00 O +HETATM 29 C23 UNL 1 0.130 -3.927 0.559 1.00 0.00 C +HETATM 30 C24 UNL 1 0.709 -2.684 0.655 1.00 0.00 C +HETATM 31 C25 UNL 1 -2.336 0.360 -0.019 1.00 0.00 C +HETATM 32 C26 UNL 1 -2.126 -0.497 1.039 1.00 0.00 C +HETATM 33 C27 UNL 1 -2.906 -1.609 1.272 1.00 0.00 C +HETATM 34 C28 UNL 1 -3.933 -1.841 0.383 1.00 0.00 C +HETATM 35 C29 UNL 1 -4.189 -1.002 -0.707 1.00 0.00 C +HETATM 36 C30 UNL 1 -3.374 0.072 -0.865 1.00 0.00 C +HETATM 37 C31 UNL 1 -5.302 -1.347 -1.583 1.00 0.00 C +HETATM 38 C32 UNL 1 -6.072 -0.432 -2.255 1.00 0.00 C +HETATM 39 N1 UNL 1 -7.110 -0.770 -3.055 1.00 0.00 N +HETATM 40 C33 UNL 1 -7.435 -2.083 -3.224 1.00 0.00 C +HETATM 41 C34 UNL 1 -6.663 -2.995 -2.553 1.00 0.00 C +HETATM 42 C35 UNL 1 -5.607 -2.677 -1.736 1.00 0.00 C +HETATM 43 C36 UNL 1 -2.704 -2.521 2.388 1.00 0.00 C +HETATM 44 N2 UNL 1 -3.476 -3.604 2.613 1.00 0.00 N +HETATM 45 C37 UNL 1 -3.324 -4.467 3.609 1.00 0.00 C +HETATM 46 C38 UNL 1 -2.301 -4.280 4.515 1.00 0.00 C +HETATM 47 C39 UNL 1 -1.466 -3.205 4.365 1.00 0.00 C +HETATM 48 C40 UNL 1 -1.667 -2.339 3.316 1.00 0.00 C +HETATM 49 C41 UNL 1 -1.951 5.272 -0.234 1.00 0.00 C +HETATM 50 C42 UNL 1 -2.157 5.859 1.145 1.00 0.00 C +HETATM 51 C43 UNL 1 -3.318 5.176 -0.891 1.00 0.00 C +HETATM 52 C44 UNL 1 -1.123 6.277 -1.017 1.00 0.00 C +HETATM 53 C45 UNL 1 2.702 3.330 0.988 1.00 0.00 C +HETATM 54 C46 UNL 1 2.607 3.419 -1.428 1.00 0.00 C +HETATM 55 H1 UNL 1 7.630 -0.789 1.154 1.00 0.00 H +HETATM 56 H2 UNL 1 6.744 0.761 1.528 1.00 0.00 H +HETATM 57 H3 UNL 1 5.906 -0.846 1.760 1.00 0.00 H +HETATM 58 H4 UNL 1 7.102 1.704 -0.371 1.00 0.00 H +HETATM 59 H5 UNL 1 6.087 1.200 -1.830 1.00 0.00 H +HETATM 60 H6 UNL 1 7.707 0.512 -1.527 1.00 0.00 H +HETATM 61 H7 UNL 1 7.605 -1.433 -1.328 1.00 0.00 H +HETATM 62 H8 UNL 1 6.569 -2.426 -0.218 1.00 0.00 H +HETATM 63 H9 UNL 1 5.856 -1.741 -1.775 1.00 0.00 H +HETATM 64 H10 UNL 1 4.757 1.990 -0.309 1.00 0.00 H +HETATM 65 H11 UNL 1 0.611 4.705 -0.281 1.00 0.00 H +HETATM 66 H12 UNL 1 -3.151 2.843 -0.141 1.00 0.00 H +HETATM 67 H13 UNL 1 4.388 -2.223 -0.196 1.00 0.00 H +HETATM 68 H14 UNL 1 3.089 -3.202 -1.637 1.00 0.00 H +HETATM 69 H15 UNL 1 2.074 -5.369 -1.801 1.00 0.00 H +HETATM 70 H16 UNL 1 -1.276 -7.632 0.525 1.00 0.00 H +HETATM 71 H17 UNL 1 -0.722 -4.194 1.167 1.00 0.00 H +HETATM 72 H18 UNL 1 0.378 -1.904 1.318 1.00 0.00 H +HETATM 73 H19 UNL 1 -1.323 -0.278 1.700 1.00 0.00 H +HETATM 74 H20 UNL 1 -4.554 -2.716 0.561 1.00 0.00 H +HETATM 75 H21 UNL 1 -3.559 0.730 -1.704 1.00 0.00 H +HETATM 76 H22 UNL 1 -5.851 0.608 -2.153 1.00 0.00 H +HETATM 77 H23 UNL 1 -8.256 -2.403 -3.846 1.00 0.00 H +HETATM 78 H24 UNL 1 -6.911 -4.039 -2.683 1.00 0.00 H +HETATM 79 H25 UNL 1 -5.067 -3.456 -1.258 1.00 0.00 H +HETATM 80 H26 UNL 1 -3.959 -5.316 3.757 1.00 0.00 H +HETATM 81 H27 UNL 1 -2.176 -4.980 5.318 1.00 0.00 H +HETATM 82 H28 UNL 1 -0.649 -3.020 5.056 1.00 0.00 H +HETATM 83 H29 UNL 1 -0.985 -1.507 3.237 1.00 0.00 H +HETATM 84 H30 UNL 1 -1.837 6.939 1.201 1.00 0.00 H +HETATM 85 H31 UNL 1 -1.504 5.329 1.898 1.00 0.00 H +HETATM 86 H32 UNL 1 -3.217 5.871 1.466 1.00 0.00 H +HETATM 87 H33 UNL 1 -3.569 6.152 -1.331 1.00 0.00 H +HETATM 88 H34 UNL 1 -3.294 4.447 -1.713 1.00 0.00 H +HETATM 89 H35 UNL 1 -4.045 4.918 -0.086 1.00 0.00 H +HETATM 90 H36 UNL 1 -1.744 7.211 -1.030 1.00 0.00 H +HETATM 91 H37 UNL 1 -0.966 5.962 -2.076 1.00 0.00 H +HETATM 92 H38 UNL 1 -0.204 6.557 -0.482 1.00 0.00 H +HETATM 93 H39 UNL 1 2.727 4.436 0.772 1.00 0.00 H +HETATM 94 H40 UNL 1 2.087 3.075 1.870 1.00 0.00 H +HETATM 95 H41 UNL 1 3.733 2.964 1.150 1.00 0.00 H +HETATM 96 H42 UNL 1 2.459 4.483 -1.148 1.00 0.00 H +HETATM 97 H43 UNL 1 3.697 3.329 -1.614 1.00 0.00 H +HETATM 98 H44 UNL 1 2.002 3.176 -2.316 1.00 0.00 H +CONECT 1 2 3 +CONECT 4 5 6 7 8 +CONECT 5 55 56 57 +CONECT 6 58 59 60 +CONECT 7 61 62 63 +CONECT 8 9 9 21 +CONECT 9 10 64 +CONECT 10 11 19 19 +CONECT 11 12 53 54 +CONECT 12 13 17 17 +CONECT 13 14 14 65 +CONECT 14 15 49 +CONECT 15 16 16 66 +CONECT 16 17 31 +CONECT 17 18 +CONECT 18 19 +CONECT 19 20 +CONECT 20 21 21 22 +CONECT 21 67 +CONECT 22 23 30 30 +CONECT 23 24 24 68 +CONECT 24 25 69 +CONECT 25 26 29 29 +CONECT 26 27 27 28 +CONECT 28 70 +CONECT 29 30 71 +CONECT 30 72 +CONECT 31 32 32 36 +CONECT 32 33 73 +CONECT 33 34 34 43 +CONECT 34 35 74 +CONECT 35 36 36 37 +CONECT 36 75 +CONECT 37 38 38 42 +CONECT 38 39 76 +CONECT 39 40 40 +CONECT 40 41 77 +CONECT 41 42 42 78 +CONECT 42 79 +CONECT 43 44 48 48 +CONECT 44 45 45 +CONECT 45 46 80 +CONECT 46 47 47 81 +CONECT 47 48 82 +CONECT 48 83 +CONECT 49 50 51 52 +CONECT 50 84 85 86 +CONECT 51 87 88 89 +CONECT 52 90 91 92 +CONECT 53 93 94 95 +CONECT 54 96 97 98 +END diff --git a/structures_3d/QHPPIHZTNZWHFA-UHFFFAOYSA-L.sdf b/structures_3d/QHPPIHZTNZWHFA-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9116b2b9af696e2cedf10a639e94400b70f4089f --- /dev/null +++ b/structures_3d/QHPPIHZTNZWHFA-UHFFFAOYSA-L.sdf @@ -0,0 +1,206 @@ + + RDKit 3D + + 98103 0 0 0 0 0 0 0 0999 V2000 + -0.0202 -0.2424 0.0000 Pt 0 0 0 0 0 2 0 0 0 0 0 0 + -1.6323 0.6609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6525 -0.8097 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1500 -0.2768 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6217 -0.2869 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7591 0.8711 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5801 -1.5872 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6696 -0.1185 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1104 1.1369 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7136 1.2424 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1591 2.5926 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6816 2.5692 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0285 3.7785 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3349 3.9327 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0825 2.7532 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4464 1.5055 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0770 1.4183 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5382 0.1776 -0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9218 0.0859 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5060 -1.1494 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9066 -1.2509 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7936 -2.4166 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2325 -3.3984 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6679 -4.6482 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5821 -4.9180 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0308 -6.2205 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4799 -7.0512 -1.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1275 -6.6568 0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1303 -3.9269 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7090 -2.6840 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3360 0.3598 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1257 -0.4972 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9060 -1.6094 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9333 -1.8406 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1892 -1.0017 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3744 0.0723 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3021 -1.3465 -1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0715 -0.4318 -2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1099 -0.7700 -3.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4346 -2.0826 -3.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6631 -2.9947 -2.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6066 -2.6767 -1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7037 -2.5210 2.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4755 -3.6038 2.6134 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3238 -4.4672 3.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3014 -4.2805 4.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4661 -3.2045 4.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6672 -2.3395 3.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9515 5.2724 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1574 5.8594 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3181 5.1761 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1233 6.2770 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7016 3.3299 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6072 3.4185 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6295 -0.7888 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7442 0.7609 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9064 -0.8457 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1017 1.7041 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0867 1.2001 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7068 0.5118 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6046 -1.4334 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5693 -2.4260 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8564 -1.7406 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7569 1.9900 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6112 4.7050 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1508 2.8434 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3884 -2.2226 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0888 -3.2022 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0738 -5.3689 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2762 -7.6319 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7217 -4.1936 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3784 -1.9040 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3231 -0.2778 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5539 -2.7155 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5587 0.7303 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8513 0.6076 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2564 -2.4033 -3.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9108 -4.0394 -2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0673 -3.4565 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9590 -5.3156 3.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1763 -4.9802 5.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6487 -3.0203 5.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9854 -1.5066 3.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8374 6.9388 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5038 5.3289 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2167 5.8712 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5693 6.1515 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2942 4.4466 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0448 4.9177 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7438 7.2106 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9655 5.9622 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2042 6.5570 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7271 4.4364 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0873 3.0752 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7328 2.9640 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4592 4.4829 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6966 3.3291 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0022 3.1757 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 + 4 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 25 29 2 0 + 29 30 1 0 + 16 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 35 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 33 43 1 0 + 43 44 1 0 + 44 45 2 0 + 45 46 1 0 + 46 47 2 0 + 47 48 1 0 + 14 49 1 0 + 49 50 1 0 + 49 51 1 0 + 49 52 1 0 + 11 53 1 0 + 11 54 1 0 + 21 8 1 0 + 30 22 2 0 + 36 31 1 0 + 37 42 1 0 + 48 43 2 0 + 10 19 2 0 + 17 12 2 0 + 5 55 1 0 + 5 56 1 0 + 5 57 1 0 + 6 58 1 0 + 6 59 1 0 + 6 60 1 0 + 7 61 1 0 + 7 62 1 0 + 7 63 1 0 + 9 64 1 0 + 13 65 1 0 + 15 66 1 0 + 21 67 1 0 + 23 68 1 0 + 24 69 1 0 + 28 70 1 0 + 29 71 1 0 + 30 72 1 0 + 32 73 1 0 + 34 74 1 0 + 36 75 1 0 + 38 76 1 0 + 40 77 1 0 + 41 78 1 0 + 42 79 1 0 + 45 80 1 0 + 46 81 1 0 + 47 82 1 0 + 48 83 1 0 + 50 84 1 0 + 50 85 1 0 + 50 86 1 0 + 51 87 1 0 + 51 88 1 0 + 51 89 1 0 + 52 90 1 0 + 52 91 1 0 + 52 92 1 0 + 53 93 1 0 + 53 94 1 0 + 53 95 1 0 + 54 96 1 0 + 54 97 1 0 + 54 98 1 0 +M END diff --git a/structures_3d/QHPPIHZTNZWHFA-UHFFFAOYSA-L.xyz b/structures_3d/QHPPIHZTNZWHFA-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7a8b98f4b03540908b55b5d6ec85590a93c4e12b --- /dev/null +++ b/structures_3d/QHPPIHZTNZWHFA-UHFFFAOYSA-L.xyz @@ -0,0 +1,100 @@ +98 + +Pt -0.020180 -0.242450 0.000000 +Cl -1.632281 0.660872 0.000000 +Cl 1.652461 -0.809749 0.000000 +C 6.149994 -0.276814 -0.293399 +C 6.621675 -0.286865 1.139140 +C 6.759050 0.871121 -1.028319 +C 6.580088 -1.587150 -0.927799 +C 4.669605 -0.118498 -0.254801 +C 4.110442 1.136909 -0.268762 +C 2.713601 1.242412 -0.232397 +C 2.159139 2.592648 -0.246545 +C 0.681646 2.569198 -0.217675 +C 0.028485 3.778502 -0.238810 +C -1.334909 3.932674 -0.213054 +C -2.082504 2.753165 -0.161800 +C -1.446442 1.505513 -0.138322 +C -0.076993 1.418306 -0.167604 +O 0.538210 0.177567 -0.150699 +C 1.921830 0.085948 -0.184029 +C 2.506029 -1.149420 -0.171540 +C 3.906569 -1.250939 -0.207013 +C 1.793633 -2.416637 -0.150642 +C 2.232492 -3.398371 -0.996984 +C 1.667860 -4.648184 -1.108782 +C 0.582090 -4.918048 -0.304512 +C -0.030837 -6.220461 -0.408395 +O 0.479947 -7.051233 -1.229045 +O -1.127475 -6.656785 0.300590 +C 0.130259 -3.926877 0.558765 +C 0.708977 -2.684042 0.655337 +C -2.335956 0.359839 -0.018600 +C -2.125721 -0.497222 1.039017 +C -2.905951 -1.609352 1.271817 +C -3.933300 -1.840589 0.383279 +C -4.189221 -1.001736 -0.706610 +C -3.374377 0.072316 -0.865406 +C -5.302135 -1.346508 -1.582648 +C -6.071538 -0.431826 -2.254877 +N -7.109900 -0.770008 -3.055346 +C -7.434593 -2.082572 -3.224340 +C -6.663093 -2.994654 -2.553100 +C -5.606556 -2.676669 -1.736017 +C -2.703691 -2.520953 2.387719 +N -3.475511 -3.603755 2.613372 +C -3.323803 -4.467229 3.608721 +C -2.301375 -4.280473 4.515076 +C -1.466077 -3.204547 4.364544 +C -1.667167 -2.339463 3.315536 +C -1.951462 5.272413 -0.233929 +C -2.157361 5.859361 1.144824 +C -3.318101 5.176117 -0.890951 +C -1.123344 6.277033 -1.016699 +C 2.701605 3.329941 0.987672 +C 2.607172 3.418548 -1.427828 +H 7.629505 -0.788812 1.154315 +H 6.744175 0.760902 1.528024 +H 5.906414 -0.845749 1.759544 +H 7.101737 1.704111 -0.371005 +H 6.086681 1.200087 -1.829888 +H 7.706816 0.511820 -1.527307 +H 7.604637 -1.433405 -1.328125 +H 6.569302 -2.426030 -0.217839 +H 5.856435 -1.740584 -1.775068 +H 4.756925 1.990028 -0.309006 +H 0.611242 4.704995 -0.280692 +H -3.150848 2.843395 -0.140878 +H 4.388360 -2.222560 -0.196334 +H 3.088807 -3.202222 -1.637281 +H 2.073792 -5.368893 -1.801056 +H -1.276187 -7.631875 0.525323 +H -0.721678 -4.193566 1.166745 +H 0.378369 -1.903975 1.317646 +H -1.323052 -0.277818 1.699864 +H -4.553950 -2.715525 0.561284 +H -3.558663 0.730276 -1.704352 +H -5.851325 0.607577 -2.152551 +H -8.256435 -2.403301 -3.845883 +H -6.910801 -4.039350 -2.682824 +H -5.067327 -3.456450 -1.257850 +H -3.958985 -5.315592 3.756527 +H -2.176287 -4.980245 5.317607 +H -0.648666 -3.020298 5.055932 +H -0.985360 -1.506553 3.236572 +H -1.837422 6.938832 1.200944 +H -1.503845 5.328864 1.898151 +H -3.216749 5.871185 1.465857 +H -3.569343 6.151531 -1.331351 +H -3.294174 4.446561 -1.713193 +H -4.044766 4.917747 -0.086354 +H -1.743848 7.210649 -1.030263 +H -0.965509 5.962184 -2.075508 +H -0.204199 6.556974 -0.482157 +H 2.727115 4.436422 0.772309 +H 2.087298 3.075241 1.870420 +H 3.732822 2.964015 1.149757 +H 2.459191 4.482942 -1.148443 +H 3.696628 3.329127 -1.613975 +H 2.002165 3.175686 -2.315770 diff --git a/structures_3d/QIGBRXMKCJKVMJ-UHFFFAOYSA-N.pdb b/structures_3d/QIGBRXMKCJKVMJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a1a2da1bcd8552deab2a62089acc385962951cc2 --- /dev/null +++ b/structures_3d/QIGBRXMKCJKVMJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 UNL 1 0.405 1.047 -0.829 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.950 0.733 -0.721 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.344 -0.313 0.109 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.405 -1.047 0.829 1.00 0.00 C +HETATM 5 C5 UNL 1 0.950 -0.733 0.721 1.00 0.00 C +HETATM 6 C6 UNL 1 1.344 0.313 -0.109 1.00 0.00 C +HETATM 7 O1 UNL 1 2.656 0.656 -0.246 1.00 0.00 O +HETATM 8 O2 UNL 1 -2.656 -0.656 0.246 1.00 0.00 O +HETATM 9 H1 UNL 1 0.730 1.860 -1.471 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.675 1.311 -1.286 1.00 0.00 H +HETATM 11 H3 UNL 1 -0.730 -1.860 1.471 1.00 0.00 H +HETATM 12 H4 UNL 1 1.675 -1.311 1.286 1.00 0.00 H +HETATM 13 H5 UNL 1 3.189 0.063 0.309 1.00 0.00 H +HETATM 14 H6 UNL 1 -3.189 -0.063 -0.309 1.00 0.00 H +CONECT 1 2 2 6 9 +CONECT 2 3 10 +CONECT 3 4 4 8 +CONECT 4 5 11 +CONECT 5 6 6 12 +CONECT 6 7 +CONECT 7 13 +CONECT 8 14 +END diff --git a/structures_3d/QIGBRXMKCJKVMJ-UHFFFAOYSA-N.sdf b/structures_3d/QIGBRXMKCJKVMJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..abf1dd1960c7d4d160dc3ab6cf93330162697ce0 --- /dev/null +++ b/structures_3d/QIGBRXMKCJKVMJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 0.4051 1.0468 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9505 0.7333 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3436 -0.3132 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4051 -1.0468 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9505 -0.7333 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3436 0.3132 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6563 0.6556 -0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6563 -0.6556 0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7305 1.8599 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6750 1.3105 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7305 -1.8599 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6750 -1.3105 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1891 0.0633 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1891 -0.0633 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 3 8 1 0 + 6 1 1 0 + 1 9 1 0 + 2 10 1 0 + 4 11 1 0 + 5 12 1 0 + 7 13 1 0 + 8 14 1 0 +M END diff --git a/structures_3d/QIGBRXMKCJKVMJ-UHFFFAOYSA-N.xyz b/structures_3d/QIGBRXMKCJKVMJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e6f2cce3d66ef91a97d0fca66bd864bb7ffb61bb --- /dev/null +++ b/structures_3d/QIGBRXMKCJKVMJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C 0.405141 1.046792 -0.828836 +C -0.950462 0.733281 -0.720788 +C -1.343645 -0.313210 0.109154 +C -0.405142 -1.046792 0.828835 +C 0.950462 -0.733283 0.720787 +C 1.343644 0.313209 -0.109155 +O 2.656271 0.655612 -0.246231 +O -2.656271 -0.655612 0.246230 +H 0.730456 1.859930 -1.471463 +H -1.675034 1.310518 -1.285507 +H -0.730456 -1.859930 1.471463 +H 1.675034 -1.310520 1.285505 +H 3.189116 0.063296 0.309318 +H -3.189116 -0.063291 -0.309313 diff --git a/structures_3d/QIQNGEVBDDLNOO-UHFFFAOYSA-O.pdb b/structures_3d/QIQNGEVBDDLNOO-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c2b44f4532d492c853409745cee1758105edbc89 --- /dev/null +++ b/structures_3d/QIQNGEVBDDLNOO-UHFFFAOYSA-O.pdb @@ -0,0 +1,45 @@ +HETATM 1 N1 UNL 1 -4.832 0.682 1.126 1.00 0.00 N +HETATM 2 C1 UNL 1 -3.619 0.118 0.720 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.612 -1.019 -0.093 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.416 -1.526 -0.608 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.213 -0.868 -0.349 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.212 0.313 0.415 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.418 0.804 0.929 1.00 0.00 C +HETATM 8 N2 UNL 1 0.003 0.984 0.649 1.00 0.00 N +HETATM 9 C7 UNL 1 1.209 0.540 0.147 1.00 0.00 C +HETATM 10 C8 UNL 1 1.216 -0.705 -0.649 1.00 0.00 C +HETATM 11 C9 UNL 1 0.064 -1.368 -0.879 1.00 0.00 C +HETATM 12 C10 UNL 1 2.459 -1.226 -1.192 1.00 0.00 C +HETATM 13 C11 UNL 1 3.623 -0.593 -0.999 1.00 0.00 C +HETATM 14 C12 UNL 1 3.644 0.666 -0.213 1.00 0.00 C +HETATM 15 N3 UNL 1 4.747 1.294 -0.023 1.00 0.00 N1+ +HETATM 16 C13 UNL 1 2.370 1.189 0.350 1.00 0.00 C +HETATM 17 H1 UNL 1 -4.770 1.281 1.944 1.00 0.00 H +HETATM 18 H2 UNL 1 -5.599 0.019 1.198 1.00 0.00 H +HETATM 19 H3 UNL 1 -4.545 -1.524 -0.332 1.00 0.00 H +HETATM 20 H4 UNL 1 -2.442 -2.424 -1.220 1.00 0.00 H +HETATM 21 H5 UNL 1 -2.428 1.731 1.496 1.00 0.00 H +HETATM 22 H6 UNL 1 -0.040 1.843 1.180 1.00 0.00 H +HETATM 23 H7 UNL 1 0.030 -2.284 -1.460 1.00 0.00 H +HETATM 24 H8 UNL 1 2.428 -2.150 -1.767 1.00 0.00 H +HETATM 25 H9 UNL 1 4.539 -0.999 -1.415 1.00 0.00 H +HETATM 26 H10 UNL 1 4.793 2.161 0.512 1.00 0.00 H +HETATM 27 H11 UNL 1 5.634 0.956 -0.398 1.00 0.00 H +HETATM 28 H12 UNL 1 2.384 2.105 0.930 1.00 0.00 H +CONECT 1 2 17 18 +CONECT 2 3 7 7 +CONECT 3 4 4 19 +CONECT 4 5 20 +CONECT 5 6 6 11 +CONECT 6 7 8 +CONECT 7 21 +CONECT 8 9 22 +CONECT 9 10 16 16 +CONECT 10 11 11 12 +CONECT 11 23 +CONECT 12 13 13 24 +CONECT 13 14 25 +CONECT 14 15 15 16 +CONECT 15 26 27 +CONECT 16 28 +END diff --git a/structures_3d/QIQNGEVBDDLNOO-UHFFFAOYSA-O.sdf b/structures_3d/QIQNGEVBDDLNOO-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..683a0238484275d1bb5d0296614779ea9acea28a --- /dev/null +++ b/structures_3d/QIQNGEVBDDLNOO-UHFFFAOYSA-O.sdf @@ -0,0 +1,64 @@ + + RDKit 3D + + 28 30 0 0 0 0 0 0 0 0999 V2000 + -4.8324 0.6822 1.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6186 0.1181 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6120 -1.0189 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4158 -1.5263 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2130 -0.8677 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2119 0.3133 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4178 0.8045 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0034 0.9845 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2094 0.5400 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2161 -0.7048 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0642 -1.3682 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4592 -1.2263 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6231 -0.5930 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6437 0.6663 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7473 1.2937 -0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3703 1.1886 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7697 1.2807 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5986 0.0185 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5450 -1.5239 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4423 -2.4241 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4281 1.7307 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0401 1.8435 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0295 -2.2844 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4285 -2.1498 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5392 -0.9992 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7935 2.1611 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6335 0.9561 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3844 2.1048 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 7 2 2 0 + 16 9 2 0 + 11 5 1 0 + 1 17 1 0 + 1 18 1 0 + 3 19 1 0 + 4 20 1 0 + 7 21 1 0 + 8 22 1 0 + 11 23 1 0 + 12 24 1 0 + 13 25 1 0 + 15 26 1 0 + 15 27 1 0 + 16 28 1 0 +M CHG 1 15 1 +M END diff --git a/structures_3d/QIQNGEVBDDLNOO-UHFFFAOYSA-O.xyz b/structures_3d/QIQNGEVBDDLNOO-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e2765ba91599be1d1547e10ae3a6042183c72052 --- /dev/null +++ b/structures_3d/QIQNGEVBDDLNOO-UHFFFAOYSA-O.xyz @@ -0,0 +1,30 @@ +28 + +N -4.832380 0.682199 1.126472 +C -3.618559 0.118084 0.720079 +C -3.611984 -1.018867 -0.092650 +C -2.415843 -1.526332 -0.607830 +C -1.213032 -0.867746 -0.348990 +C -1.211922 0.313300 0.415331 +C -2.417790 0.804470 0.929328 +N 0.003426 0.984483 0.648925 +C 1.209360 0.539950 0.147138 +C 1.216132 -0.704821 -0.648669 +C 0.064204 -1.368181 -0.879214 +C 2.459194 -1.226291 -1.192178 +C 3.623105 -0.592963 -0.998929 +C 3.643676 0.666321 -0.212865 +N 4.747264 1.293710 -0.022527 +C 2.370294 1.188644 0.349827 +H -4.769664 1.280651 1.943802 +H -5.598560 0.018530 1.197587 +H -4.544994 -1.523895 -0.331938 +H -2.442341 -2.424086 -1.219644 +H -2.428067 1.730743 1.495570 +H -0.040072 1.843477 1.179829 +H 0.029518 -2.284357 -1.460191 +H 2.428473 -2.149752 -1.767022 +H 4.539188 -0.999235 -1.415286 +H 4.793460 2.161060 0.512202 +H 5.633515 0.956125 -0.398475 +H 2.384402 2.104780 0.930317 diff --git a/structures_3d/QITSEGZYSZYHEB-SOFRUDHUSA-N.pdb b/structures_3d/QITSEGZYSZYHEB-SOFRUDHUSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..138735a2cb2ddaeb781fa590bd0b4c5e1dbdcb2e --- /dev/null +++ b/structures_3d/QITSEGZYSZYHEB-SOFRUDHUSA-N.pdb @@ -0,0 +1,266 @@ +HETATM 1 O1 UNL 1 1.715 -2.076 -0.124 1.00 0.00 O +HETATM 2 C1 UNL 1 2.053 -3.000 0.600 1.00 0.00 C +HETATM 3 N1 UNL 1 1.461 -4.291 0.632 1.00 0.00 N +HETATM 4 C2 UNL 1 0.692 -4.641 -0.533 1.00 0.00 C +HETATM 5 N2 UNL 1 -0.145 -5.819 -0.486 1.00 0.00 N +HETATM 6 C3 UNL 1 -0.654 -6.397 -1.719 1.00 0.00 C +HETATM 7 C4 UNL 1 -2.159 -6.218 -1.617 1.00 0.00 C +HETATM 8 C5 UNL 1 -2.886 -7.179 -2.553 1.00 0.00 C +HETATM 9 C6 UNL 1 -2.058 -7.492 -3.811 1.00 0.00 C +HETATM 10 C7 UNL 1 -1.119 -6.350 -4.209 1.00 0.00 C +HETATM 11 C8 UNL 1 -0.152 -5.934 -3.085 1.00 0.00 C +HETATM 12 N3 UNL 1 -2.357 -6.371 -0.199 1.00 0.00 N +HETATM 13 C9 UNL 1 -3.673 -6.338 0.394 1.00 0.00 C +HETATM 14 N4 UNL 1 -4.256 -5.036 0.598 1.00 0.00 N +HETATM 15 C10 UNL 1 -3.948 -4.192 1.726 1.00 0.00 C +HETATM 16 C11 UNL 1 -4.073 -4.786 3.124 1.00 0.00 C +HETATM 17 C12 UNL 1 -4.299 -3.688 4.179 1.00 0.00 C +HETATM 18 C13 UNL 1 -3.844 -2.299 3.706 1.00 0.00 C +HETATM 19 C14 UNL 1 -4.511 -1.862 2.386 1.00 0.00 C +HETATM 20 C15 UNL 1 -4.953 -3.058 1.557 1.00 0.00 C +HETATM 21 N5 UNL 1 -5.057 -2.962 0.117 1.00 0.00 N +HETATM 22 C16 UNL 1 -5.953 -2.058 -0.571 1.00 0.00 C +HETATM 23 N6 UNL 1 -5.551 -0.674 -0.573 1.00 0.00 N +HETATM 24 C17 UNL 1 -6.093 0.371 0.248 1.00 0.00 C +HETATM 25 C18 UNL 1 -5.610 1.626 -0.493 1.00 0.00 C +HETATM 26 C19 UNL 1 -5.759 2.822 0.435 1.00 0.00 C +HETATM 27 C20 UNL 1 -7.234 2.966 0.848 1.00 0.00 C +HETATM 28 C21 UNL 1 -7.851 1.674 1.402 1.00 0.00 C +HETATM 29 C22 UNL 1 -7.584 0.449 0.517 1.00 0.00 C +HETATM 30 N7 UNL 1 -4.306 1.194 -0.944 1.00 0.00 N +HETATM 31 C23 UNL 1 -3.431 1.938 -1.812 1.00 0.00 C +HETATM 32 N8 UNL 1 -3.324 3.352 -1.564 1.00 0.00 N +HETATM 33 C24 UNL 1 -3.788 4.394 -2.440 1.00 0.00 C +HETATM 34 C25 UNL 1 -3.922 4.185 -3.940 1.00 0.00 C +HETATM 35 C26 UNL 1 -4.420 5.499 -4.570 1.00 0.00 C +HETATM 36 C27 UNL 1 -3.599 6.733 -4.157 1.00 0.00 C +HETATM 37 C28 UNL 1 -3.334 6.828 -2.647 1.00 0.00 C +HETATM 38 C29 UNL 1 -2.771 5.500 -2.163 1.00 0.00 C +HETATM 39 N9 UNL 1 -2.489 5.300 -0.758 1.00 0.00 N +HETATM 40 C30 UNL 1 -1.622 6.185 -0.002 1.00 0.00 C +HETATM 41 N10 UNL 1 -0.238 5.800 0.181 1.00 0.00 N +HETATM 42 C31 UNL 1 0.202 5.083 1.353 1.00 0.00 C +HETATM 43 C32 UNL 1 -0.020 5.731 2.716 1.00 0.00 C +HETATM 44 C33 UNL 1 1.010 5.233 3.745 1.00 0.00 C +HETATM 45 C34 UNL 1 1.584 3.848 3.408 1.00 0.00 C +HETATM 46 C35 UNL 1 2.187 3.753 1.988 1.00 0.00 C +HETATM 47 C36 UNL 1 1.686 4.883 1.098 1.00 0.00 C +HETATM 48 N11 UNL 1 1.776 4.863 -0.346 1.00 0.00 N +HETATM 49 C37 UNL 1 2.425 3.842 -1.135 1.00 0.00 C +HETATM 50 N12 UNL 1 3.818 3.620 -0.857 1.00 0.00 N +HETATM 51 C38 UNL 1 4.793 4.671 -0.708 1.00 0.00 C +HETATM 52 C39 UNL 1 4.935 5.737 -1.777 1.00 0.00 C +HETATM 53 C40 UNL 1 6.082 6.678 -1.366 1.00 0.00 C +HETATM 54 C41 UNL 1 7.383 5.948 -0.990 1.00 0.00 C +HETATM 55 C42 UNL 1 7.183 4.763 -0.026 1.00 0.00 C +HETATM 56 C43 UNL 1 6.090 3.873 -0.589 1.00 0.00 C +HETATM 57 N13 UNL 1 5.651 2.669 0.079 1.00 0.00 N +HETATM 58 C44 UNL 1 6.394 1.972 1.109 1.00 0.00 C +HETATM 59 C45 UNL 1 4.278 2.484 -0.171 1.00 0.00 C +HETATM 60 O2 UNL 1 3.591 1.540 0.163 1.00 0.00 O +HETATM 61 C46 UNL 1 0.627 5.494 -0.879 1.00 0.00 C +HETATM 62 O3 UNL 1 0.412 5.684 -2.066 1.00 0.00 O +HETATM 63 C47 UNL 1 -2.639 3.922 -0.479 1.00 0.00 C +HETATM 64 O4 UNL 1 -2.228 3.320 0.502 1.00 0.00 O +HETATM 65 C48 UNL 1 -4.397 -0.205 -1.215 1.00 0.00 C +HETATM 66 O5 UNL 1 -3.641 -0.849 -1.925 1.00 0.00 O +HETATM 67 C49 UNL 1 -4.818 -4.252 -0.420 1.00 0.00 C +HETATM 68 O6 UNL 1 -5.069 -4.625 -1.551 1.00 0.00 O +HETATM 69 C50 UNL 1 -1.217 -5.857 0.456 1.00 0.00 C +HETATM 70 O7 UNL 1 -1.182 -5.475 1.616 1.00 0.00 O +HETATM 71 C51 UNL 1 2.408 -5.174 1.289 1.00 0.00 C +HETATM 72 C52 UNL 1 3.101 -4.211 2.262 1.00 0.00 C +HETATM 73 C53 UNL 1 4.424 -4.796 2.731 1.00 0.00 C +HETATM 74 C54 UNL 1 4.297 -6.306 3.001 1.00 0.00 C +HETATM 75 C55 UNL 1 2.849 -6.771 3.207 1.00 0.00 C +HETATM 76 C56 UNL 1 1.912 -6.402 2.041 1.00 0.00 C +HETATM 77 N14 UNL 1 3.136 -2.989 1.499 1.00 0.00 N +HETATM 78 C57 UNL 1 3.594 -1.734 2.042 1.00 0.00 C +HETATM 79 N15 UNL 1 4.921 -1.334 1.625 1.00 0.00 N +HETATM 80 C58 UNL 1 5.288 -1.352 0.217 1.00 0.00 C +HETATM 81 C59 UNL 1 5.681 -2.670 -0.436 1.00 0.00 C +HETATM 82 C60 UNL 1 6.118 -2.406 -1.887 1.00 0.00 C +HETATM 83 C61 UNL 1 7.176 -1.298 -2.025 1.00 0.00 C +HETATM 84 C62 UNL 1 6.821 -0.021 -1.249 1.00 0.00 C +HETATM 85 C63 UNL 1 6.494 -0.416 0.181 1.00 0.00 C +HETATM 86 N16 UNL 1 6.138 0.559 1.176 1.00 0.00 N +HETATM 87 C64 UNL 1 5.275 -0.027 2.111 1.00 0.00 C +HETATM 88 O8 UNL 1 4.856 0.502 3.129 1.00 0.00 O +HETATM 89 H1 UNL 1 0.044 -3.790 -0.790 1.00 0.00 H +HETATM 90 H2 UNL 1 1.418 -4.763 -1.346 1.00 0.00 H +HETATM 91 H3 UNL 1 -0.405 -7.469 -1.619 1.00 0.00 H +HETATM 92 H4 UNL 1 -2.418 -5.182 -1.870 1.00 0.00 H +HETATM 93 H5 UNL 1 -3.835 -6.722 -2.854 1.00 0.00 H +HETATM 94 H6 UNL 1 -3.136 -8.117 -2.046 1.00 0.00 H +HETATM 95 H7 UNL 1 -1.458 -8.395 -3.630 1.00 0.00 H +HETATM 96 H8 UNL 1 -2.734 -7.739 -4.641 1.00 0.00 H +HETATM 97 H9 UNL 1 -0.546 -6.624 -5.100 1.00 0.00 H +HETATM 98 H10 UNL 1 -1.727 -5.480 -4.489 1.00 0.00 H +HETATM 99 H11 UNL 1 -0.035 -4.846 -3.125 1.00 0.00 H +HETATM 100 H12 UNL 1 0.844 -6.360 -3.266 1.00 0.00 H +HETATM 101 H13 UNL 1 -3.625 -6.845 1.360 1.00 0.00 H +HETATM 102 H14 UNL 1 -4.349 -6.914 -0.245 1.00 0.00 H +HETATM 103 H15 UNL 1 -2.934 -3.797 1.569 1.00 0.00 H +HETATM 104 H16 UNL 1 -3.165 -5.349 3.368 1.00 0.00 H +HETATM 105 H17 UNL 1 -4.901 -5.506 3.174 1.00 0.00 H +HETATM 106 H18 UNL 1 -3.779 -3.958 5.107 1.00 0.00 H +HETATM 107 H19 UNL 1 -5.368 -3.643 4.422 1.00 0.00 H +HETATM 108 H20 UNL 1 -2.755 -2.313 3.570 1.00 0.00 H +HETATM 109 H21 UNL 1 -4.053 -1.554 4.486 1.00 0.00 H +HETATM 110 H22 UNL 1 -5.392 -1.259 2.628 1.00 0.00 H +HETATM 111 H23 UNL 1 -3.816 -1.220 1.830 1.00 0.00 H +HETATM 112 H24 UNL 1 -5.946 -3.385 1.903 1.00 0.00 H +HETATM 113 H25 UNL 1 -6.934 -2.168 -0.117 1.00 0.00 H +HETATM 114 H26 UNL 1 -6.025 -2.366 -1.620 1.00 0.00 H +HETATM 115 H27 UNL 1 -5.564 0.309 1.208 1.00 0.00 H +HETATM 116 H28 UNL 1 -6.215 1.786 -1.398 1.00 0.00 H +HETATM 117 H29 UNL 1 -5.447 3.749 -0.048 1.00 0.00 H +HETATM 118 H30 UNL 1 -5.132 2.697 1.331 1.00 0.00 H +HETATM 119 H31 UNL 1 -7.815 3.281 -0.028 1.00 0.00 H +HETATM 120 H32 UNL 1 -7.327 3.763 1.593 1.00 0.00 H +HETATM 121 H33 UNL 1 -8.931 1.804 1.536 1.00 0.00 H +HETATM 122 H34 UNL 1 -7.433 1.486 2.402 1.00 0.00 H +HETATM 123 H35 UNL 1 -8.143 0.528 -0.424 1.00 0.00 H +HETATM 124 H36 UNL 1 -7.937 -0.451 1.030 1.00 0.00 H +HETATM 125 H37 UNL 1 -3.746 1.766 -2.847 1.00 0.00 H +HETATM 126 H38 UNL 1 -2.425 1.509 -1.707 1.00 0.00 H +HETATM 127 H39 UNL 1 -4.778 4.671 -2.045 1.00 0.00 H +HETATM 128 H40 UNL 1 -2.959 3.896 -4.382 1.00 0.00 H +HETATM 129 H41 UNL 1 -4.635 3.384 -4.165 1.00 0.00 H +HETATM 130 H42 UNL 1 -4.420 5.403 -5.662 1.00 0.00 H +HETATM 131 H43 UNL 1 -5.464 5.658 -4.265 1.00 0.00 H +HETATM 132 H44 UNL 1 -4.113 7.640 -4.496 1.00 0.00 H +HETATM 133 H45 UNL 1 -2.636 6.700 -4.684 1.00 0.00 H +HETATM 134 H46 UNL 1 -2.633 7.646 -2.452 1.00 0.00 H +HETATM 135 H47 UNL 1 -4.264 7.067 -2.115 1.00 0.00 H +HETATM 136 H48 UNL 1 -1.844 5.278 -2.705 1.00 0.00 H +HETATM 137 H49 UNL 1 -2.077 6.319 0.984 1.00 0.00 H +HETATM 138 H50 UNL 1 -1.618 7.161 -0.494 1.00 0.00 H +HETATM 139 H51 UNL 1 -0.282 4.101 1.344 1.00 0.00 H +HETATM 140 H52 UNL 1 0.043 6.824 2.647 1.00 0.00 H +HETATM 141 H53 UNL 1 -1.035 5.504 3.066 1.00 0.00 H +HETATM 142 H54 UNL 1 0.557 5.220 4.743 1.00 0.00 H +HETATM 143 H55 UNL 1 1.839 5.952 3.793 1.00 0.00 H +HETATM 144 H56 UNL 1 0.779 3.105 3.503 1.00 0.00 H +HETATM 145 H57 UNL 1 2.347 3.572 4.147 1.00 0.00 H +HETATM 146 H58 UNL 1 3.279 3.791 2.057 1.00 0.00 H +HETATM 147 H59 UNL 1 1.916 2.777 1.572 1.00 0.00 H +HETATM 148 H60 UNL 1 2.233 5.797 1.379 1.00 0.00 H +HETATM 149 H61 UNL 1 2.357 4.121 -2.192 1.00 0.00 H +HETATM 150 H62 UNL 1 1.855 2.911 -1.013 1.00 0.00 H +HETATM 151 H63 UNL 1 4.565 5.155 0.251 1.00 0.00 H +HETATM 152 H64 UNL 1 4.009 6.309 -1.886 1.00 0.00 H +HETATM 153 H65 UNL 1 5.148 5.288 -2.754 1.00 0.00 H +HETATM 154 H66 UNL 1 5.758 7.274 -0.503 1.00 0.00 H +HETATM 155 H67 UNL 1 6.280 7.387 -2.180 1.00 0.00 H +HETATM 156 H68 UNL 1 8.092 6.660 -0.552 1.00 0.00 H +HETATM 157 H69 UNL 1 7.845 5.572 -1.913 1.00 0.00 H +HETATM 158 H70 UNL 1 8.124 4.210 0.077 1.00 0.00 H +HETATM 159 H71 UNL 1 6.915 5.130 0.970 1.00 0.00 H +HETATM 160 H72 UNL 1 6.411 3.525 -1.583 1.00 0.00 H +HETATM 161 H73 UNL 1 7.467 2.104 0.926 1.00 0.00 H +HETATM 162 H74 UNL 1 6.141 2.443 2.063 1.00 0.00 H +HETATM 163 H75 UNL 1 3.122 -5.487 0.514 1.00 0.00 H +HETATM 164 H76 UNL 1 2.443 -4.020 3.124 1.00 0.00 H +HETATM 165 H77 UNL 1 5.209 -4.639 1.984 1.00 0.00 H +HETATM 166 H78 UNL 1 4.755 -4.274 3.634 1.00 0.00 H +HETATM 167 H79 UNL 1 4.720 -6.853 2.149 1.00 0.00 H +HETATM 168 H80 UNL 1 4.901 -6.575 3.875 1.00 0.00 H +HETATM 169 H81 UNL 1 2.466 -6.307 4.123 1.00 0.00 H +HETATM 170 H82 UNL 1 2.822 -7.852 3.378 1.00 0.00 H +HETATM 171 H83 UNL 1 0.912 -6.245 2.459 1.00 0.00 H +HETATM 172 H84 UNL 1 1.831 -7.244 1.342 1.00 0.00 H +HETATM 173 H85 UNL 1 2.893 -0.937 1.765 1.00 0.00 H +HETATM 174 H86 UNL 1 3.575 -1.802 3.137 1.00 0.00 H +HETATM 175 H87 UNL 1 4.450 -0.901 -0.339 1.00 0.00 H +HETATM 176 H88 UNL 1 4.851 -3.384 -0.441 1.00 0.00 H +HETATM 177 H89 UNL 1 6.500 -3.144 0.122 1.00 0.00 H +HETATM 178 H90 UNL 1 6.504 -3.332 -2.326 1.00 0.00 H +HETATM 179 H91 UNL 1 5.235 -2.119 -2.478 1.00 0.00 H +HETATM 180 H92 UNL 1 7.320 -1.057 -3.084 1.00 0.00 H +HETATM 181 H93 UNL 1 8.136 -1.684 -1.650 1.00 0.00 H +HETATM 182 H94 UNL 1 5.972 0.478 -1.731 1.00 0.00 H +HETATM 183 H95 UNL 1 7.667 0.678 -1.276 1.00 0.00 H +HETATM 184 H96 UNL 1 7.378 -0.916 0.607 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 77 +CONECT 3 4 71 +CONECT 4 5 89 90 +CONECT 5 6 69 +CONECT 6 7 11 91 +CONECT 7 8 12 92 +CONECT 8 9 93 94 +CONECT 9 10 95 96 +CONECT 10 11 97 98 +CONECT 11 99 100 +CONECT 12 13 69 +CONECT 13 14 101 102 +CONECT 14 15 67 +CONECT 15 16 20 103 +CONECT 16 17 104 105 +CONECT 17 18 106 107 +CONECT 18 19 108 109 +CONECT 19 20 110 111 +CONECT 20 21 112 +CONECT 21 22 67 +CONECT 22 23 113 114 +CONECT 23 24 65 +CONECT 24 25 29 115 +CONECT 25 26 30 116 +CONECT 26 27 117 118 +CONECT 27 28 119 120 +CONECT 28 29 121 122 +CONECT 29 123 124 +CONECT 30 31 65 +CONECT 31 32 125 126 +CONECT 32 33 63 +CONECT 33 34 38 127 +CONECT 34 35 128 129 +CONECT 35 36 130 131 +CONECT 36 37 132 133 +CONECT 37 38 134 135 +CONECT 38 39 136 +CONECT 39 40 63 +CONECT 40 41 137 138 +CONECT 41 42 61 +CONECT 42 43 47 139 +CONECT 43 44 140 141 +CONECT 44 45 142 143 +CONECT 45 46 144 145 +CONECT 46 47 146 147 +CONECT 47 48 148 +CONECT 48 49 61 +CONECT 49 50 149 150 +CONECT 50 51 59 +CONECT 51 52 56 151 +CONECT 52 53 152 153 +CONECT 53 54 154 155 +CONECT 54 55 156 157 +CONECT 55 56 158 159 +CONECT 56 57 160 +CONECT 57 58 59 +CONECT 58 86 161 162 +CONECT 59 60 60 +CONECT 61 62 62 +CONECT 63 64 64 +CONECT 65 66 66 +CONECT 67 68 68 +CONECT 69 70 70 +CONECT 71 72 76 163 +CONECT 72 73 77 164 +CONECT 73 74 165 166 +CONECT 74 75 167 168 +CONECT 75 76 169 170 +CONECT 76 171 172 +CONECT 77 78 +CONECT 78 79 173 174 +CONECT 79 80 87 +CONECT 80 81 85 175 +CONECT 81 82 176 177 +CONECT 82 83 178 179 +CONECT 83 84 180 181 +CONECT 84 85 182 183 +CONECT 85 86 184 +CONECT 86 87 +CONECT 87 88 88 +END diff --git a/structures_3d/QITSEGZYSZYHEB-SOFRUDHUSA-N.sdf b/structures_3d/QITSEGZYSZYHEB-SOFRUDHUSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c8126e56a477659f5e5877821ff732213c845e4a --- /dev/null +++ b/structures_3d/QITSEGZYSZYHEB-SOFRUDHUSA-N.sdf @@ -0,0 +1,389 @@ + + RDKit 3D + +184200 0 0 0 0 0 0 0 0999 V2000 + 1.7153 -2.0762 -0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0527 -3.0000 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4612 -4.2913 0.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6918 -4.6406 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1446 -5.8193 -0.4864 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6537 -6.3969 -1.7186 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1590 -6.2179 -1.6167 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8858 -7.1786 -2.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0583 -7.4918 -3.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1194 -6.3504 -4.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1519 -5.9338 -3.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3570 -6.3712 -0.1992 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6730 -6.3381 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2555 -5.0359 0.5975 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9478 -4.1918 1.7258 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.0726 -4.7858 3.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2994 -3.6877 4.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8435 -2.2993 3.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5106 -1.8617 2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9526 -3.0582 1.5568 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.0565 -2.9622 0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9531 -2.0582 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5514 -0.6740 -0.5729 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0929 0.3708 0.2481 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.6105 1.6256 -0.4933 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.7589 2.8223 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2345 2.9655 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8512 1.6745 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5838 0.4493 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3057 1.1936 -0.9440 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4308 1.9384 -1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3238 3.3517 -1.5644 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7877 4.3941 -2.4403 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.9216 4.1853 -3.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4204 5.4989 -4.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5990 6.7326 -4.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3338 6.8276 -2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7708 5.5003 -2.1627 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.4885 5.3005 -0.7579 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6224 6.1851 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2383 5.8002 0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2016 5.0828 1.3528 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0201 5.7306 2.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0098 5.2325 3.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5844 3.8483 3.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1875 3.7534 1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6862 4.8834 1.0981 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7759 4.8630 -0.3462 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4247 3.8425 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8178 3.6204 -0.8569 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7931 4.6705 -0.7083 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.9352 5.7367 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0818 6.6784 -1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3830 5.9477 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1835 4.7626 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0896 3.8725 -0.5894 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6509 2.6689 0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3941 1.9717 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2775 2.4845 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5907 1.5403 0.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6268 5.4942 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4123 5.6842 -2.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6387 3.9216 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2284 3.3200 0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3975 -0.2054 -1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6412 -0.8486 -1.9246 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8183 -4.2519 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0695 -4.6255 -1.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2167 -5.8569 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1823 -5.4749 1.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4078 -5.1738 1.2893 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1007 -4.2113 2.2621 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4244 -4.7955 2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2966 -6.3057 3.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8491 -6.7710 3.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9117 -6.4020 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1355 -2.9887 1.4986 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5942 -1.7344 2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9206 -1.3336 1.6252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2878 -1.3525 0.2174 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.6806 -2.6695 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1179 -2.4055 -1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1761 -1.2978 -2.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8213 -0.0206 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4940 -0.4161 0.1813 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.1379 0.5591 1.1762 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2753 -0.0268 2.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8559 0.5022 3.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0438 -3.7899 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4183 -4.7632 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4054 -7.4686 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4182 -5.1819 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8354 -6.7223 -2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1365 -8.1167 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4585 -8.3948 -3.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7338 -7.7386 -4.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5464 -6.6245 -5.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7274 -5.4804 -4.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0351 -4.8457 -3.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8437 -6.3598 -3.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6253 -6.8455 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3487 -6.9141 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9338 -3.7973 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1646 -5.3491 3.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9007 -5.5059 3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7795 -3.9576 5.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3684 -3.6434 4.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7545 -2.3127 3.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0535 -1.5543 4.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3924 -1.2585 2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8164 -1.2205 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9460 -3.3851 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9336 -2.1684 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0247 -2.3657 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5636 0.3091 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2151 1.7859 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4473 3.7489 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1324 2.6975 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8153 3.2811 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3274 3.7628 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9307 1.8039 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4327 1.4858 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1430 0.5283 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9366 -0.4515 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7465 1.7656 -2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4250 1.5090 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7779 4.6710 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9588 3.8955 -4.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6346 3.3842 -4.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4203 5.4030 -5.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4636 5.6582 -4.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1126 7.6399 -4.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6362 6.6996 -4.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6335 7.6458 -2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2643 7.0673 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8444 5.2778 -2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0773 6.3194 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6182 7.1609 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2819 4.1009 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0433 6.8244 2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0348 5.5044 3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5569 5.2203 4.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8391 5.9522 3.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7792 3.1046 3.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3474 3.5716 4.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2792 3.7907 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9162 2.7772 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2332 5.7971 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3573 4.1211 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8549 2.9107 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5652 5.1546 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0089 6.3089 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1479 5.2876 -2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7576 7.2736 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2801 7.3870 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0922 6.6605 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8455 5.5718 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1242 4.2102 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9148 5.1302 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4111 3.5247 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4668 2.1035 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1412 2.4430 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1218 -5.4875 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4430 -4.0201 3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2095 -4.6390 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7546 -4.2736 3.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7199 -6.8530 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9006 -6.5746 3.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4662 -6.3072 4.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8218 -7.8518 3.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9124 -6.2452 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8305 -7.2437 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8932 -0.9374 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5751 -1.8020 3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4504 -0.9009 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8510 -3.3838 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5005 -3.1441 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5037 -3.3322 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2354 -2.1193 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3204 -1.0565 -3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1357 -1.6838 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9717 0.4783 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6669 0.6781 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3779 -0.9158 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 7 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 15 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 25 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 33 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 42 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 51 56 1 0 + 56 57 1 0 + 57 58 1 0 + 57 59 1 0 + 59 60 2 0 + 48 61 1 0 + 61 62 2 0 + 39 63 1 0 + 63 64 2 0 + 30 65 1 0 + 65 66 2 0 + 21 67 1 0 + 67 68 2 0 + 12 69 1 0 + 69 70 2 0 + 3 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 72 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 1 0 + 82 83 1 0 + 83 84 1 0 + 80 85 1 0 + 85 86 1 0 + 86 87 1 0 + 87 88 2 0 + 77 2 1 0 + 69 5 1 0 + 11 6 1 0 + 67 14 1 0 + 20 19 1 0 + 65 23 1 0 + 29 24 1 0 + 63 32 1 0 + 38 37 1 0 + 61 41 1 0 + 47 46 1 0 + 59 50 1 0 + 56 55 1 0 + 86 58 1 0 + 76 71 1 0 + 87 79 1 0 + 85 84 1 0 + 4 89 1 0 + 4 90 1 0 + 6 91 1 1 + 7 92 1 6 + 8 93 1 0 + 8 94 1 0 + 9 95 1 0 + 9 96 1 0 + 10 97 1 0 + 10 98 1 0 + 11 99 1 0 + 11100 1 0 + 13101 1 0 + 13102 1 0 + 15103 1 6 + 16104 1 0 + 16105 1 0 + 17106 1 0 + 17107 1 0 + 18108 1 0 + 18109 1 0 + 19110 1 0 + 19111 1 0 + 20112 1 1 + 22113 1 0 + 22114 1 0 + 24115 1 1 + 25116 1 6 + 26117 1 0 + 26118 1 0 + 27119 1 0 + 27120 1 0 + 28121 1 0 + 28122 1 0 + 29123 1 0 + 29124 1 0 + 31125 1 0 + 31126 1 0 + 33127 1 1 + 34128 1 0 + 34129 1 0 + 35130 1 0 + 35131 1 0 + 36132 1 0 + 36133 1 0 + 37134 1 0 + 37135 1 0 + 38136 1 6 + 40137 1 0 + 40138 1 0 + 42139 1 1 + 43140 1 0 + 43141 1 0 + 44142 1 0 + 44143 1 0 + 45144 1 0 + 45145 1 0 + 46146 1 0 + 46147 1 0 + 47148 1 1 + 49149 1 0 + 49150 1 0 + 51151 1 1 + 52152 1 0 + 52153 1 0 + 53154 1 0 + 53155 1 0 + 54156 1 0 + 54157 1 0 + 55158 1 0 + 55159 1 0 + 56160 1 6 + 58161 1 0 + 58162 1 0 + 71163 1 6 + 72164 1 1 + 73165 1 0 + 73166 1 0 + 74167 1 0 + 74168 1 0 + 75169 1 0 + 75170 1 0 + 76171 1 0 + 76172 1 0 + 78173 1 0 + 78174 1 0 + 80175 1 6 + 81176 1 0 + 81177 1 0 + 82178 1 0 + 82179 1 0 + 83180 1 0 + 83181 1 0 + 84182 1 0 + 84183 1 0 + 85184 1 1 +M END diff --git a/structures_3d/QITSEGZYSZYHEB-SOFRUDHUSA-N.xyz b/structures_3d/QITSEGZYSZYHEB-SOFRUDHUSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b70607fb9fbf18e2a8f8a7dacff594decc1e367e --- /dev/null +++ b/structures_3d/QITSEGZYSZYHEB-SOFRUDHUSA-N.xyz @@ -0,0 +1,186 @@ +184 + +O 1.715281 -2.076178 -0.124213 +C 2.052661 -2.999952 0.600327 +N 1.461236 -4.291260 0.632024 +C 0.691843 -4.640570 -0.532504 +N -0.144583 -5.819276 -0.486382 +C -0.653749 -6.396930 -1.718645 +C -2.159025 -6.217889 -1.616713 +C -2.885844 -7.178583 -2.553060 +C -2.058320 -7.491807 -3.810906 +C -1.119389 -6.350417 -4.209402 +C -0.151854 -5.933790 -3.085098 +N -2.356967 -6.371174 -0.199222 +C -3.672968 -6.338085 0.393998 +N -4.255544 -5.035909 0.597526 +C -3.947811 -4.191793 1.725753 +C -4.072551 -4.785758 3.124229 +C -4.299354 -3.687689 4.178696 +C -3.843512 -2.299267 3.705911 +C -4.510646 -1.861683 2.386382 +C -4.952559 -3.058186 1.556826 +N -5.056532 -2.962153 0.116639 +C -5.953119 -2.058206 -0.571493 +N -5.551373 -0.673961 -0.572903 +C -6.092895 0.370776 0.248131 +C -5.610498 1.625627 -0.493256 +C -5.758888 2.822314 0.435494 +C -7.234472 2.965507 0.847787 +C -7.851175 1.674464 1.402340 +C -7.583817 0.449345 0.516740 +N -4.305726 1.193572 -0.944032 +C -3.430783 1.938372 -1.812192 +N -3.323772 3.351721 -1.564387 +C -3.787695 4.394062 -2.440285 +C -3.921645 4.185346 -3.940311 +C -4.420412 5.498859 -4.570225 +C -3.599015 6.732610 -4.157466 +C -3.333838 6.827630 -2.646732 +C -2.770801 5.500348 -2.162706 +N -2.488505 5.300494 -0.757899 +C -1.622384 6.185099 -0.002303 +N -0.238283 5.800169 0.180507 +C 0.201609 5.082822 1.352812 +C -0.020089 5.730595 2.716144 +C 1.009761 5.232533 3.745275 +C 1.584436 3.848292 3.407905 +C 2.187453 3.753367 1.987828 +C 1.686242 4.883363 1.098135 +N 1.775940 4.863050 -0.346167 +C 2.424707 3.842478 -1.135475 +N 3.817836 3.620420 -0.856891 +C 4.793061 4.670524 -0.708298 +C 4.935212 5.736706 -1.776912 +C 6.081785 6.678395 -1.365538 +C 7.382976 5.947729 -0.989887 +C 7.183484 4.762634 -0.026296 +C 6.089602 3.872536 -0.589357 +N 5.650887 2.668856 0.078920 +C 6.394150 1.971713 1.108542 +C 4.277515 2.484474 -0.170969 +O 3.590708 1.540264 0.163231 +C 0.626781 5.494205 -0.879389 +O 0.412323 5.684172 -2.065536 +C -2.638663 3.921622 -0.478518 +O -2.228419 3.320017 0.501826 +C -4.397462 -0.205432 -1.214699 +O -3.641203 -0.848571 -1.924636 +C -4.818296 -4.251915 -0.420022 +O -5.069493 -4.625492 -1.551423 +C -1.216672 -5.856866 0.456177 +O -1.182301 -5.474874 1.615953 +C 2.407772 -5.173844 1.289256 +C 3.100742 -4.211288 2.262083 +C 4.424421 -4.795512 2.730961 +C 4.296635 -6.305742 3.001497 +C 2.849113 -6.770968 3.207207 +C 1.911695 -6.401983 2.041370 +N 3.135523 -2.988687 1.498624 +C 3.594204 -1.734421 2.041829 +N 4.920600 -1.333614 1.625237 +C 5.287842 -1.352457 0.217380 +C 5.680560 -2.669516 -0.435759 +C 6.117912 -2.405530 -1.887278 +C 7.176098 -1.297836 -2.024903 +C 6.821264 -0.020622 -1.249000 +C 6.494029 -0.416081 0.181256 +N 6.137913 0.559104 1.176247 +C 5.275339 -0.026848 2.110519 +O 4.855864 0.502250 3.128747 +H 0.043806 -3.789888 -0.789660 +H 1.418264 -4.763176 -1.345955 +H -0.405365 -7.468588 -1.618772 +H -2.418157 -5.181950 -1.869947 +H -3.835375 -6.722286 -2.853858 +H -3.136478 -8.116731 -2.045948 +H -1.458476 -8.394752 -3.630271 +H -2.733769 -7.738613 -4.641213 +H -0.546407 -6.624492 -5.100214 +H -1.727404 -5.480445 -4.488997 +H -0.035089 -4.845711 -3.125286 +H 0.843672 -6.359789 -3.266134 +H -3.625294 -6.845469 1.360068 +H -4.348678 -6.914114 -0.245177 +H -2.933801 -3.797318 1.568861 +H -3.164558 -5.349123 3.367536 +H -4.900655 -5.505941 3.174417 +H -3.779473 -3.957617 5.107153 +H -5.368413 -3.643418 4.422145 +H -2.754522 -2.312653 3.570383 +H -4.053495 -1.554320 4.485687 +H -5.392384 -1.258501 2.627842 +H -3.816424 -1.220450 1.830163 +H -5.946043 -3.385144 1.903188 +H -6.933572 -2.168395 -0.117123 +H -6.024696 -2.365684 -1.620096 +H -5.563566 0.309071 1.207803 +H -6.215077 1.785895 -1.398248 +H -5.447287 3.748923 -0.047990 +H -5.132413 2.697470 1.330522 +H -7.815309 3.281132 -0.027843 +H -7.327409 3.762803 1.593438 +H -8.930699 1.803870 1.536432 +H -7.432697 1.485754 2.401519 +H -8.142960 0.528298 -0.423505 +H -7.936627 -0.451490 1.030263 +H -3.746451 1.765610 -2.847444 +H -2.425015 1.509042 -1.706748 +H -4.777855 4.670994 -2.044894 +H -2.958811 3.895526 -4.381801 +H -4.634588 3.384201 -4.164633 +H -4.420255 5.402978 -5.662204 +H -5.463643 5.658195 -4.265074 +H -4.112641 7.639852 -4.495508 +H -2.636217 6.699633 -4.684446 +H -2.633482 7.645781 -2.451686 +H -4.264287 7.067346 -2.115240 +H -1.844388 5.277764 -2.705078 +H -2.077254 6.319401 0.983632 +H -1.618158 7.160943 -0.493762 +H -0.281912 4.100881 1.343567 +H 0.043269 6.824377 2.647378 +H -1.034813 5.504418 3.065944 +H 0.556871 5.220305 4.743466 +H 1.839144 5.952194 3.792569 +H 0.779242 3.104619 3.503105 +H 2.347407 3.571602 4.147075 +H 3.279213 3.790690 2.056712 +H 1.916213 2.777205 1.571582 +H 2.233195 5.797136 1.379365 +H 2.357265 4.121117 -2.192397 +H 1.854918 2.910718 -1.013116 +H 4.565200 5.154586 0.251335 +H 4.008941 6.308912 -1.885755 +H 5.147870 5.287622 -2.754194 +H 5.757580 7.273579 -0.503298 +H 6.280137 7.387043 -2.179902 +H 8.092162 6.660450 -0.551743 +H 7.845469 5.571814 -1.913167 +H 8.124237 4.210206 0.077383 +H 6.914790 5.130200 0.969893 +H 6.411081 3.524707 -1.583408 +H 7.466794 2.103533 0.926278 +H 6.141195 2.442990 2.063217 +H 3.121817 -5.487490 0.513714 +H 2.443013 -4.020108 3.124415 +H 5.209466 -4.638970 1.983688 +H 4.754596 -4.273642 3.634418 +H 4.719921 -6.853026 2.148603 +H 4.900599 -6.574556 3.875176 +H 2.466202 -6.307208 4.122940 +H 2.821799 -7.851825 3.378284 +H 0.912411 -6.245160 2.458694 +H 1.830521 -7.243675 1.341538 +H 2.893215 -0.937434 1.765231 +H 3.575073 -1.802005 3.137226 +H 4.450392 -0.900921 -0.339450 +H 4.851035 -3.383761 -0.441307 +H 6.500472 -3.144125 0.122204 +H 6.503721 -3.332175 -2.325998 +H 5.235372 -2.119343 -2.477796 +H 7.320431 -1.056519 -3.084447 +H 8.135690 -1.683777 -1.650332 +H 5.971707 0.478310 -1.731272 +H 7.666893 0.678106 -1.275923 +H 7.377942 -0.915841 0.607228 diff --git a/structures_3d/QIVBCDIJIAJPQS-UHFFFAOYSA-N.pdb b/structures_3d/QIVBCDIJIAJPQS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f568439364bc6e229fbf88a6b10c156629cc9555 --- /dev/null +++ b/structures_3d/QIVBCDIJIAJPQS-UHFFFAOYSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 O1 UNL 1 -2.413 -0.220 1.767 1.00 0.00 O +HETATM 2 C1 UNL 1 -2.175 -0.969 0.665 1.00 0.00 C +HETATM 3 O2 UNL 1 -1.843 -2.138 0.780 1.00 0.00 O +HETATM 4 C2 UNL 1 -2.426 -0.213 -0.641 1.00 0.00 C +HETATM 5 C3 UNL 1 -1.353 0.861 -0.867 1.00 0.00 C +HETATM 6 C4 UNL 1 0.028 0.297 -1.020 1.00 0.00 C +HETATM 7 C5 UNL 1 0.542 -0.313 -2.148 1.00 0.00 C +HETATM 8 N1 UNL 1 1.827 -0.700 -1.880 1.00 0.00 N +HETATM 9 C6 UNL 1 2.173 -0.347 -0.597 1.00 0.00 C +HETATM 10 C7 UNL 1 1.065 0.285 -0.032 1.00 0.00 C +HETATM 11 C8 UNL 1 1.164 0.750 1.296 1.00 0.00 C +HETATM 12 C9 UNL 1 2.357 0.567 2.005 1.00 0.00 C +HETATM 13 C10 UNL 1 3.445 -0.069 1.412 1.00 0.00 C +HETATM 14 C11 UNL 1 3.374 -0.539 0.097 1.00 0.00 C +HETATM 15 N2 UNL 1 -3.780 0.406 -0.604 1.00 0.00 N +HETATM 16 H1 UNL 1 -2.200 -0.834 2.502 1.00 0.00 H +HETATM 17 H2 UNL 1 -2.415 -0.944 -1.458 1.00 0.00 H +HETATM 18 H3 UNL 1 -1.362 1.589 -0.045 1.00 0.00 H +HETATM 19 H4 UNL 1 -1.593 1.430 -1.776 1.00 0.00 H +HETATM 20 H5 UNL 1 0.100 -0.509 -3.116 1.00 0.00 H +HETATM 21 H6 UNL 1 2.439 -1.176 -2.527 1.00 0.00 H +HETATM 22 H7 UNL 1 0.325 1.250 1.770 1.00 0.00 H +HETATM 23 H8 UNL 1 2.435 0.927 3.028 1.00 0.00 H +HETATM 24 H9 UNL 1 4.364 -0.203 1.978 1.00 0.00 H +HETATM 25 H10 UNL 1 4.222 -1.035 -0.362 1.00 0.00 H +HETATM 26 H11 UNL 1 -3.833 0.970 0.249 1.00 0.00 H +HETATM 27 H12 UNL 1 -4.468 -0.336 -0.475 1.00 0.00 H +CONECT 1 2 16 +CONECT 2 3 3 4 +CONECT 4 5 15 17 +CONECT 5 6 18 19 +CONECT 6 7 7 10 +CONECT 7 8 20 +CONECT 8 9 21 +CONECT 9 10 14 14 +CONECT 10 11 11 +CONECT 11 12 22 +CONECT 12 13 13 23 +CONECT 13 14 24 +CONECT 14 25 +CONECT 15 26 27 +END diff --git a/structures_3d/QIVBCDIJIAJPQS-UHFFFAOYSA-N.sdf b/structures_3d/QIVBCDIJIAJPQS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a857082e3d6f3ce47e699cdbc8d47cb98383785a --- /dev/null +++ b/structures_3d/QIVBCDIJIAJPQS-UHFFFAOYSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 27 28 0 0 0 0 0 0 0 0999 V2000 + -2.4125 -0.2196 1.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1748 -0.9689 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8429 -2.1376 0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4264 -0.2130 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3530 0.8612 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0278 0.2975 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5416 -0.3129 -2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8269 -0.6997 -1.8802 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1732 -0.3470 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0654 0.2847 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1644 0.7500 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3575 0.5671 2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4446 -0.0693 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3737 -0.5392 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7800 0.4063 -0.6042 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1996 -0.8339 2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4146 -0.9441 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3617 1.5887 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5931 1.4295 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0995 -0.5087 -3.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4391 -1.1762 -2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3251 1.2503 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4347 0.9273 3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3635 -0.2028 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2225 -1.0345 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8327 0.9704 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4682 -0.3363 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 4 15 1 0 + 10 6 1 0 + 14 9 2 0 + 1 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 7 20 1 0 + 8 21 1 0 + 11 22 1 0 + 12 23 1 0 + 13 24 1 0 + 14 25 1 0 + 15 26 1 0 + 15 27 1 0 +M END diff --git a/structures_3d/QIVBCDIJIAJPQS-UHFFFAOYSA-N.xyz b/structures_3d/QIVBCDIJIAJPQS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ef12fe5f180bc965aeabdebb6f893a50b2336c34 --- /dev/null +++ b/structures_3d/QIVBCDIJIAJPQS-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +O -2.412539 -0.219553 1.767386 +C -2.174779 -0.968932 0.665403 +O -1.842859 -2.137596 0.779996 +C -2.426380 -0.212952 -0.641308 +C -1.353041 0.861200 -0.867215 +C 0.027800 0.297483 -1.019971 +C 0.541627 -0.312932 -2.147687 +N 1.826866 -0.699660 -1.880168 +C 2.173207 -0.346998 -0.597215 +C 1.065418 0.284665 -0.031732 +C 1.164376 0.749977 1.296274 +C 2.357474 0.567132 2.005072 +C 3.444595 -0.069272 1.411744 +C 3.373663 -0.539168 0.097291 +N -3.780041 0.406254 -0.604234 +H -2.199619 -0.833872 2.502028 +H -2.414603 -0.944051 -1.458048 +H -1.361704 1.588689 -0.045306 +H -1.593138 1.429529 -1.776185 +H 0.099541 -0.508689 -3.115848 +H 2.439145 -1.176223 -2.527352 +H 0.325135 1.250281 1.769934 +H 2.434697 0.927257 3.027822 +H 4.363537 -0.202755 1.977909 +H 4.222500 -1.034528 -0.362318 +H -3.832710 0.970395 0.248505 +H -4.468168 -0.336304 -0.474778 diff --git a/structures_3d/QIVBCDIJIAJPQS-VIFPVBQESA-N.pdb b/structures_3d/QIVBCDIJIAJPQS-VIFPVBQESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ff0ce6376697ef4ebacc5b4f1c8341f922fab6f3 --- /dev/null +++ b/structures_3d/QIVBCDIJIAJPQS-VIFPVBQESA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 -2.086 2.178 0.880 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.126 2.021 -0.032 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.181 0.908 -0.876 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.155 -0.038 -0.770 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.098 0.090 0.131 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.068 1.222 0.972 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.245 -1.048 -0.043 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.815 -1.828 -1.030 1.00 0.00 C +HETATM 9 N1 UNL 1 -1.957 -1.210 -1.462 1.00 0.00 N +HETATM 10 C9 UNL 1 1.025 -1.342 0.698 1.00 0.00 C +HETATM 11 C10 UNL 1 2.289 -1.040 -0.119 1.00 0.00 C +HETATM 12 C11 UNL 1 2.378 0.451 -0.454 1.00 0.00 C +HETATM 13 O1 UNL 1 2.274 0.957 -1.560 1.00 0.00 O +HETATM 14 O2 UNL 1 2.652 1.223 0.623 1.00 0.00 O +HETATM 15 N2 UNL 1 3.505 -1.453 0.635 1.00 0.00 N +HETATM 16 H1 UNL 1 -2.064 3.050 1.529 1.00 0.00 H +HETATM 17 H2 UNL 1 -3.909 2.774 -0.089 1.00 0.00 H +HETATM 18 H3 UNL 1 -3.993 0.788 -1.586 1.00 0.00 H +HETATM 19 H4 UNL 1 -0.264 1.356 1.689 1.00 0.00 H +HETATM 20 H5 UNL 1 -0.502 -2.769 -1.464 1.00 0.00 H +HETATM 21 H6 UNL 1 -2.571 -1.558 -2.184 1.00 0.00 H +HETATM 22 H7 UNL 1 1.036 -0.780 1.641 1.00 0.00 H +HETATM 23 H8 UNL 1 1.019 -2.404 0.979 1.00 0.00 H +HETATM 24 H9 UNL 1 2.276 -1.595 -1.064 1.00 0.00 H +HETATM 25 H10 UNL 1 2.665 2.129 0.248 1.00 0.00 H +HETATM 26 H11 UNL 1 4.322 -1.258 0.056 1.00 0.00 H +HETATM 27 H12 UNL 1 3.592 -0.824 1.439 1.00 0.00 H +CONECT 1 2 2 6 16 +CONECT 2 3 17 +CONECT 3 4 4 18 +CONECT 4 5 9 +CONECT 5 6 6 7 +CONECT 6 19 +CONECT 7 8 8 10 +CONECT 8 9 20 +CONECT 9 21 +CONECT 10 11 22 23 +CONECT 11 12 15 24 +CONECT 12 13 13 14 +CONECT 14 25 +CONECT 15 26 27 +END diff --git a/structures_3d/QIVBCDIJIAJPQS-VIFPVBQESA-N.sdf b/structures_3d/QIVBCDIJIAJPQS-VIFPVBQESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..358ebbb295576a64cc31cd3631d2b458948c4002 --- /dev/null +++ b/structures_3d/QIVBCDIJIAJPQS-VIFPVBQESA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 27 28 0 0 0 0 0 0 0 0999 V2000 + -2.0863 2.1781 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1264 2.0209 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1812 0.9082 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1547 -0.0382 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0980 0.0901 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0676 1.2224 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2448 -1.0480 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8150 -1.8285 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9569 -1.2100 -1.4618 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0250 -1.3421 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2892 -1.0398 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3781 0.4508 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2744 0.9574 -1.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6519 1.2229 0.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5049 -1.4526 0.6353 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0642 3.0499 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 2.7739 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9930 0.7885 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2638 1.3558 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5021 -2.7690 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5711 -1.5583 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0360 -0.7803 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0191 -2.4041 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2765 -1.5950 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6650 2.1291 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3223 -1.2579 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5918 -0.8243 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 11 15 1 0 + 6 1 1 0 + 9 4 1 0 + 1 16 1 0 + 2 17 1 0 + 3 18 1 0 + 6 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 + 10 23 1 0 + 11 24 1 0 + 14 25 1 0 + 15 26 1 0 + 15 27 1 0 +M END diff --git a/structures_3d/QIVBCDIJIAJPQS-VIFPVBQESA-N.xyz b/structures_3d/QIVBCDIJIAJPQS-VIFPVBQESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cced385dd5534aafcbecabe0c10f752df22461f9 --- /dev/null +++ b/structures_3d/QIVBCDIJIAJPQS-VIFPVBQESA-N.xyz @@ -0,0 +1,29 @@ +27 + +C -2.086255 2.178098 0.880320 +C -3.126422 2.020933 -0.031948 +C -3.181154 0.908205 -0.876022 +C -2.154749 -0.038206 -0.770371 +C -1.098000 0.090061 0.131178 +C -1.067628 1.222417 0.971865 +C -0.244823 -1.048025 -0.042844 +C -0.815048 -1.828477 -1.029813 +N -1.956889 -1.209979 -1.461813 +C 1.024956 -1.342071 0.698123 +C 2.289167 -1.039765 -0.118746 +C 2.378131 0.450803 -0.454294 +O 2.274412 0.957375 -1.559601 +O 2.651916 1.222914 0.623367 +N 3.504936 -1.452606 0.635348 +H -2.064154 3.049870 1.529316 +H -3.909098 2.773894 -0.089226 +H -3.993025 0.788487 -1.585725 +H -0.263754 1.355825 1.689483 +H -0.502073 -2.768994 -1.464060 +H -2.571112 -1.558313 -2.184474 +H 1.036039 -0.780346 1.641093 +H 1.019060 -2.404062 0.979209 +H 2.276483 -1.594986 -1.063879 +H 2.665001 2.129126 0.247827 +H 4.322328 -1.257854 0.056026 +H 3.591756 -0.824325 1.439039 diff --git a/structures_3d/QMMRZOWCJAIUJA-UHFFFAOYSA-L.pdb b/structures_3d/QMMRZOWCJAIUJA-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3e4a7cd0658d8bd8e079d7e31b0441c8ef391d79 --- /dev/null +++ b/structures_3d/QMMRZOWCJAIUJA-UHFFFAOYSA-L.pdb @@ -0,0 +1,6 @@ +HETATM 1 CL1 UNL 1 -1.658 0.089 0.000 1.00 0.00 CL +HETATM 2 NI1 UNL 1 -0.094 -0.308 0.000 1.00 0.00 NI +HETATM 3 CL2 UNL 1 1.752 -0.918 0.000 1.00 0.00 CL +CONECT 1 2 +CONECT 2 3 +END diff --git a/structures_3d/QMMRZOWCJAIUJA-UHFFFAOYSA-L.sdf b/structures_3d/QMMRZOWCJAIUJA-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..23382b78cbeb2f81634ab3c6e3284122f20de562 --- /dev/null +++ b/structures_3d/QMMRZOWCJAIUJA-UHFFFAOYSA-L.sdf @@ -0,0 +1,10 @@ + + RDKit 3D + + 3 2 0 0 0 0 0 0 0 0999 V2000 + -1.6581 0.0888 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0937 -0.3083 0.0000 Ni 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7518 -0.9181 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 +M END diff --git a/structures_3d/QMMRZOWCJAIUJA-UHFFFAOYSA-L.xyz b/structures_3d/QMMRZOWCJAIUJA-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..48b6eb389d9da0ecb7642fbf4f71ed2593cabc5a --- /dev/null +++ b/structures_3d/QMMRZOWCJAIUJA-UHFFFAOYSA-L.xyz @@ -0,0 +1,5 @@ +3 + +Cl -1.658063 0.088815 0.000000 +Ni -0.093690 -0.308279 0.000000 +Cl 1.751752 -0.918103 0.000000 diff --git a/structures_3d/QNAYBMKLOCPYGJ-REOHCLBHSA-N.pdb b/structures_3d/QNAYBMKLOCPYGJ-REOHCLBHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..54b7e661deb0983ef695d5746ee8ad65ecfa0c11 --- /dev/null +++ b/structures_3d/QNAYBMKLOCPYGJ-REOHCLBHSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 C1 UNL 1 -1.070 0.608 -0.780 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.097 0.393 0.370 1.00 0.00 C +HETATM 3 C3 UNL 1 1.096 -0.461 -0.073 1.00 0.00 C +HETATM 4 O1 UNL 1 1.440 -1.530 0.410 1.00 0.00 O +HETATM 5 O2 UNL 1 1.808 0.095 -1.073 1.00 0.00 O +HETATM 6 N1 UNL 1 -0.806 -0.262 1.492 1.00 0.00 N +HETATM 7 H1 UNL 1 -0.591 1.150 -1.603 1.00 0.00 H +HETATM 8 H2 UNL 1 -1.430 -0.345 -1.184 1.00 0.00 H +HETATM 9 H3 UNL 1 -1.939 1.194 -0.459 1.00 0.00 H +HETATM 10 H4 UNL 1 0.291 1.353 0.728 1.00 0.00 H +HETATM 11 H5 UNL 1 2.534 -0.544 -1.232 1.00 0.00 H +HETATM 12 H6 UNL 1 -0.120 -0.465 2.223 1.00 0.00 H +HETATM 13 H7 UNL 1 -1.116 -1.185 1.181 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 6 10 +CONECT 3 4 4 5 +CONECT 5 11 +CONECT 6 12 13 +END diff --git a/structures_3d/QNAYBMKLOCPYGJ-REOHCLBHSA-N.sdf b/structures_3d/QNAYBMKLOCPYGJ-REOHCLBHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ebcef03143fa38b68af21fc50aaa4694d2f4e1a8 --- /dev/null +++ b/structures_3d/QNAYBMKLOCPYGJ-REOHCLBHSA-N.sdf @@ -0,0 +1,30 @@ + + RDKit 3D + + 13 12 0 0 0 0 0 0 0 0999 V2000 + -1.0704 0.6078 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0965 0.3933 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0955 -0.4611 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4403 -1.5297 0.4096 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8081 0.0947 -1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8061 -0.2618 1.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5912 1.1501 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4304 -0.3454 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9385 1.1938 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2910 1.3530 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5343 -0.5443 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1200 -0.4653 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1159 -1.1850 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 5 11 1 0 + 6 12 1 0 + 6 13 1 0 +M END diff --git a/structures_3d/QNAYBMKLOCPYGJ-REOHCLBHSA-N.xyz b/structures_3d/QNAYBMKLOCPYGJ-REOHCLBHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..671862bbbe276465868b1d230615027652be82d9 --- /dev/null +++ b/structures_3d/QNAYBMKLOCPYGJ-REOHCLBHSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C -1.070407 0.607797 -0.780257 +C -0.096513 0.393343 0.370124 +C 1.095504 -0.461055 -0.073222 +O 1.440252 -1.529741 0.409568 +O 1.808057 0.094665 -1.072701 +N -0.806106 -0.261790 1.492380 +H -0.591212 1.150056 -1.602627 +H -1.430415 -0.345378 -1.184439 +H -1.938538 1.193753 -0.459087 +H 0.291025 1.353037 0.728264 +H 2.534273 -0.544331 -1.232100 +H -0.120025 -0.465341 2.223053 +H -1.115896 -1.185016 1.181045 diff --git a/structures_3d/QNAYBMKLOCPYGJ-UHFFFAOYSA-N.pdb b/structures_3d/QNAYBMKLOCPYGJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..54b7e661deb0983ef695d5746ee8ad65ecfa0c11 --- /dev/null +++ b/structures_3d/QNAYBMKLOCPYGJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 C1 UNL 1 -1.070 0.608 -0.780 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.097 0.393 0.370 1.00 0.00 C +HETATM 3 C3 UNL 1 1.096 -0.461 -0.073 1.00 0.00 C +HETATM 4 O1 UNL 1 1.440 -1.530 0.410 1.00 0.00 O +HETATM 5 O2 UNL 1 1.808 0.095 -1.073 1.00 0.00 O +HETATM 6 N1 UNL 1 -0.806 -0.262 1.492 1.00 0.00 N +HETATM 7 H1 UNL 1 -0.591 1.150 -1.603 1.00 0.00 H +HETATM 8 H2 UNL 1 -1.430 -0.345 -1.184 1.00 0.00 H +HETATM 9 H3 UNL 1 -1.939 1.194 -0.459 1.00 0.00 H +HETATM 10 H4 UNL 1 0.291 1.353 0.728 1.00 0.00 H +HETATM 11 H5 UNL 1 2.534 -0.544 -1.232 1.00 0.00 H +HETATM 12 H6 UNL 1 -0.120 -0.465 2.223 1.00 0.00 H +HETATM 13 H7 UNL 1 -1.116 -1.185 1.181 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 6 10 +CONECT 3 4 4 5 +CONECT 5 11 +CONECT 6 12 13 +END diff --git a/structures_3d/QNAYBMKLOCPYGJ-UHFFFAOYSA-N.sdf b/structures_3d/QNAYBMKLOCPYGJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ebcef03143fa38b68af21fc50aaa4694d2f4e1a8 --- /dev/null +++ b/structures_3d/QNAYBMKLOCPYGJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,30 @@ + + RDKit 3D + + 13 12 0 0 0 0 0 0 0 0999 V2000 + -1.0704 0.6078 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0965 0.3933 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0955 -0.4611 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4403 -1.5297 0.4096 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8081 0.0947 -1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8061 -0.2618 1.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5912 1.1501 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4304 -0.3454 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9385 1.1938 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2910 1.3530 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5343 -0.5443 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1200 -0.4653 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1159 -1.1850 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 5 11 1 0 + 6 12 1 0 + 6 13 1 0 +M END diff --git a/structures_3d/QNAYBMKLOCPYGJ-UHFFFAOYSA-N.xyz b/structures_3d/QNAYBMKLOCPYGJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..671862bbbe276465868b1d230615027652be82d9 --- /dev/null +++ b/structures_3d/QNAYBMKLOCPYGJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C -1.070407 0.607797 -0.780257 +C -0.096513 0.393343 0.370124 +C 1.095504 -0.461055 -0.073222 +O 1.440252 -1.529741 0.409568 +O 1.808057 0.094665 -1.072701 +N -0.806106 -0.261790 1.492380 +H -0.591212 1.150056 -1.602627 +H -1.430415 -0.345378 -1.184439 +H -1.938538 1.193753 -0.459087 +H 0.291025 1.353037 0.728264 +H 2.534273 -0.544331 -1.232100 +H -0.120025 -0.465341 2.223053 +H -1.115896 -1.185016 1.181045 diff --git a/structures_3d/QNAYBMKLOCPYGJ-UWTATZPHSA-N.pdb b/structures_3d/QNAYBMKLOCPYGJ-UWTATZPHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3cb3d87d971e4dd93b65598e2fb0145695b18d2c --- /dev/null +++ b/structures_3d/QNAYBMKLOCPYGJ-UWTATZPHSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 N1 UNL 1 -0.632 -1.305 -0.470 1.00 0.00 N +HETATM 2 C1 UNL 1 -0.296 -0.053 0.240 1.00 0.00 C +HETATM 3 C2 UNL 1 1.220 0.175 0.243 1.00 0.00 C +HETATM 4 O1 UNL 1 1.807 1.242 0.168 1.00 0.00 O +HETATM 5 O2 UNL 1 1.921 -0.972 0.419 1.00 0.00 O +HETATM 6 C3 UNL 1 -1.024 1.107 -0.423 1.00 0.00 C +HETATM 7 H1 UNL 1 -0.022 -2.041 -0.105 1.00 0.00 H +HETATM 8 H2 UNL 1 -1.586 -1.576 -0.242 1.00 0.00 H +HETATM 9 H3 UNL 1 -0.609 -0.139 1.287 1.00 0.00 H +HETATM 10 H4 UNL 1 2.854 -0.674 0.387 1.00 0.00 H +HETATM 11 H5 UNL 1 -0.820 2.045 0.104 1.00 0.00 H +HETATM 12 H6 UNL 1 -0.704 1.240 -1.463 1.00 0.00 H +HETATM 13 H7 UNL 1 -2.109 0.950 -0.416 1.00 0.00 H +CONECT 1 2 7 8 +CONECT 2 3 6 9 +CONECT 3 4 4 5 +CONECT 5 10 +CONECT 6 11 12 13 +END diff --git a/structures_3d/QNAYBMKLOCPYGJ-UWTATZPHSA-N.sdf b/structures_3d/QNAYBMKLOCPYGJ-UWTATZPHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9e21a1683ebb9a6d35dfd7757cb6892f6c1a61be --- /dev/null +++ b/structures_3d/QNAYBMKLOCPYGJ-UWTATZPHSA-N.sdf @@ -0,0 +1,30 @@ + + RDKit 3D + + 13 12 0 0 0 0 0 0 0 0999 V2000 + -0.6319 -1.3049 -0.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2964 -0.0532 0.2400 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2201 0.1748 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8074 1.2420 0.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9207 -0.9716 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0245 1.1070 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0216 -2.0406 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5862 -1.5760 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6086 -0.1395 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8538 -0.6741 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8201 2.0453 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7041 1.2404 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1087 0.9505 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 1 + 5 10 1 0 + 6 11 1 0 + 6 12 1 0 + 6 13 1 0 +M END diff --git a/structures_3d/QNAYBMKLOCPYGJ-UWTATZPHSA-N.xyz b/structures_3d/QNAYBMKLOCPYGJ-UWTATZPHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8c96f4b574e847c21570df8d83538802590c0c96 --- /dev/null +++ b/structures_3d/QNAYBMKLOCPYGJ-UWTATZPHSA-N.xyz @@ -0,0 +1,15 @@ +13 + +N -0.631854 -1.304854 -0.470022 +C -0.296360 -0.053198 0.239967 +C 1.220052 0.174771 0.242676 +O 1.807421 1.242030 0.167530 +O 1.920740 -0.971644 0.418977 +C -1.024494 1.106953 -0.423144 +H -0.021625 -2.040625 -0.105226 +H -1.586197 -1.576000 -0.241719 +H -0.608615 -0.139452 1.286865 +H 2.853824 -0.674136 0.387188 +H -0.820077 2.045307 0.104230 +H -0.704102 1.240350 -1.462905 +H -2.108713 0.950497 -0.415968 diff --git a/structures_3d/QNHICTKUHKZFSE-UHFFFAOYSA-N.pdb b/structures_3d/QNHICTKUHKZFSE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..916323633a0ba8a0e1be51b3d283ce670961069c --- /dev/null +++ b/structures_3d/QNHICTKUHKZFSE-UHFFFAOYSA-N.pdb @@ -0,0 +1,60 @@ +HETATM 1 C1 UNL 1 0.489 0.859 -0.305 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.598 0.001 -0.045 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.282 -1.254 0.506 1.00 0.00 C +HETATM 4 C4 UNL 1 1.037 -1.628 0.780 1.00 0.00 C +HETATM 5 C5 UNL 1 2.094 -0.757 0.512 1.00 0.00 C +HETATM 6 O1 UNL 1 3.331 -1.254 0.830 1.00 0.00 O +HETATM 7 C6 UNL 1 4.471 -0.519 0.626 1.00 0.00 C +HETATM 8 C7 UNL 1 5.652 -1.173 1.004 1.00 0.00 C +HETATM 9 C8 UNL 1 6.890 -0.550 0.856 1.00 0.00 C +HETATM 10 C9 UNL 1 6.956 0.734 0.327 1.00 0.00 C +HETATM 11 C10 UNL 1 5.782 1.390 -0.051 1.00 0.00 C +HETATM 12 C11 UNL 1 4.532 0.769 0.095 1.00 0.00 C +HETATM 13 S1 UNL 1 3.094 1.669 -0.409 1.00 0.00 S +HETATM 14 C12 UNL 1 1.823 0.493 -0.033 1.00 0.00 C +HETATM 15 C13 UNL 1 -2.010 0.369 -0.325 1.00 0.00 C +HETATM 16 N1 UNL 1 -2.944 -0.570 -0.017 1.00 0.00 N +HETATM 17 C14 UNL 1 -4.239 -0.281 -0.254 1.00 0.00 C +HETATM 18 C15 UNL 1 -5.218 -1.220 0.050 1.00 0.00 C +HETATM 19 C16 UNL 1 -6.571 -0.962 -0.179 1.00 0.00 C +HETATM 20 C17 UNL 1 -6.953 0.258 -0.721 1.00 0.00 C +HETATM 21 C18 UNL 1 -5.979 1.208 -1.030 1.00 0.00 C +HETATM 22 C19 UNL 1 -4.630 0.960 -0.806 1.00 0.00 C +HETATM 23 N2 UNL 1 -3.719 1.898 -1.115 1.00 0.00 N +HETATM 24 C20 UNL 1 -2.422 1.582 -0.867 1.00 0.00 C +HETATM 25 H1 UNL 1 0.320 1.845 -0.731 1.00 0.00 H +HETATM 26 H2 UNL 1 -1.075 -1.968 0.732 1.00 0.00 H +HETATM 27 H3 UNL 1 1.237 -2.608 1.206 1.00 0.00 H +HETATM 28 H4 UNL 1 5.602 -2.178 1.418 1.00 0.00 H +HETATM 29 H5 UNL 1 7.799 -1.067 1.152 1.00 0.00 H +HETATM 30 H6 UNL 1 7.917 1.227 0.207 1.00 0.00 H +HETATM 31 H7 UNL 1 5.852 2.394 -0.464 1.00 0.00 H +HETATM 32 H8 UNL 1 -4.917 -2.175 0.474 1.00 0.00 H +HETATM 33 H9 UNL 1 -7.318 -1.713 0.067 1.00 0.00 H +HETATM 34 H10 UNL 1 -8.002 0.473 -0.905 1.00 0.00 H +HETATM 35 H11 UNL 1 -6.275 2.164 -1.455 1.00 0.00 H +HETATM 36 H12 UNL 1 -1.727 2.370 -1.133 1.00 0.00 H +CONECT 1 2 2 14 25 +CONECT 2 3 15 +CONECT 3 4 4 26 +CONECT 4 5 27 +CONECT 5 6 14 14 +CONECT 6 7 +CONECT 7 8 8 12 +CONECT 8 9 28 +CONECT 9 10 10 29 +CONECT 10 11 30 +CONECT 11 12 12 31 +CONECT 12 13 +CONECT 13 14 +CONECT 15 16 16 24 +CONECT 16 17 +CONECT 17 18 18 22 +CONECT 18 19 32 +CONECT 19 20 20 33 +CONECT 20 21 34 +CONECT 21 22 22 35 +CONECT 22 23 +CONECT 23 24 24 +CONECT 24 36 +END diff --git a/structures_3d/QNHICTKUHKZFSE-UHFFFAOYSA-N.sdf b/structures_3d/QNHICTKUHKZFSE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2b9732cac10f6d17af22a66b7833fa6a205e485e --- /dev/null +++ b/structures_3d/QNHICTKUHKZFSE-UHFFFAOYSA-N.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 36 40 0 0 0 0 0 0 0 0999 V2000 + 0.4889 0.8590 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5984 0.0011 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2824 -1.2543 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0370 -1.6279 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0938 -0.7571 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3308 -1.2541 0.8298 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4709 -0.5187 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6516 -1.1731 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8903 -0.5504 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9558 0.7340 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7824 1.3896 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5323 0.7691 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0940 1.6693 -0.4088 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8231 0.4930 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0095 0.3694 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9436 -0.5697 -0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2395 -0.2811 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2180 -1.2203 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5707 -0.9623 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9529 0.2576 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9789 1.2081 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6297 0.9602 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7186 1.8983 -1.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4219 1.5823 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3200 1.8451 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0749 -1.9676 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2365 -2.6085 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6022 -2.1776 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7992 -1.0672 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9171 1.2274 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8520 2.3943 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9173 -2.1751 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3177 -1.7129 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0023 0.4732 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2746 2.1643 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7270 2.3695 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 14 1 1 0 + 24 15 1 0 + 5 14 2 0 + 22 17 1 0 + 12 7 1 0 + 1 25 1 0 + 3 26 1 0 + 4 27 1 0 + 8 28 1 0 + 9 29 1 0 + 10 30 1 0 + 11 31 1 0 + 18 32 1 0 + 19 33 1 0 + 20 34 1 0 + 21 35 1 0 + 24 36 1 0 +M END diff --git a/structures_3d/QNHICTKUHKZFSE-UHFFFAOYSA-N.xyz b/structures_3d/QNHICTKUHKZFSE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..81c6aedfbeda07760336442be76bbf6314d019eb --- /dev/null +++ b/structures_3d/QNHICTKUHKZFSE-UHFFFAOYSA-N.xyz @@ -0,0 +1,38 @@ +36 + +C 0.488891 0.858977 -0.304795 +C -0.598435 0.001080 -0.044990 +C -0.282431 -1.254262 0.506091 +C 1.036972 -1.627927 0.779945 +C 2.093837 -0.757051 0.511994 +O 3.330831 -1.254058 0.829814 +C 4.470895 -0.518734 0.625769 +C 5.651593 -1.173134 1.004091 +C 6.890258 -0.550379 0.855770 +C 6.955810 0.733999 0.326786 +C 5.782449 1.389604 -0.051395 +C 4.532317 0.769150 0.094958 +S 3.094024 1.669261 -0.408781 +C 1.823076 0.492961 -0.032826 +C -2.009534 0.369374 -0.324818 +N -2.943577 -0.569718 -0.017419 +C -4.239489 -0.281108 -0.253725 +C -5.218013 -1.220328 0.049730 +C -6.570666 -0.962319 -0.178921 +C -6.952853 0.257579 -0.721206 +C -5.978857 1.208133 -1.029813 +C -4.629679 0.960193 -0.805652 +N -3.718623 1.898254 -1.114687 +C -2.421896 1.582298 -0.866905 +H 0.319955 1.845125 -0.730602 +H -1.074853 -1.967641 0.732155 +H 1.236509 -2.608464 1.206151 +H 5.602189 -2.177640 1.417991 +H 7.799231 -1.067239 1.152460 +H 7.917081 1.227424 0.207458 +H 5.852007 2.394343 -0.463551 +H -4.917331 -2.175054 0.474297 +H -7.317684 -1.712897 0.066726 +H -8.002319 0.473243 -0.905070 +H -6.274645 2.164327 -1.454524 +H -1.727038 2.369550 -1.132505 diff --git a/structures_3d/QNYBAWHVNYCDIQ-AWEZNQCLSA-N.pdb b/structures_3d/QNYBAWHVNYCDIQ-AWEZNQCLSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..88bb62d5598f829501de1bbd6837334dd2424d4a --- /dev/null +++ b/structures_3d/QNYBAWHVNYCDIQ-AWEZNQCLSA-N.pdb @@ -0,0 +1,81 @@ +HETATM 1 N1 UNL 1 -6.146 -3.758 -1.258 1.00 0.00 N +HETATM 2 C1 UNL 1 -6.864 -2.495 -1.019 1.00 0.00 C +HETATM 3 C2 UNL 1 -6.189 -1.594 0.024 1.00 0.00 C +HETATM 4 O1 UNL 1 -6.530 -0.424 0.183 1.00 0.00 O +HETATM 5 N2 UNL 1 -5.209 -2.194 0.787 1.00 0.00 N +HETATM 6 C3 UNL 1 -4.347 -1.387 1.631 1.00 0.00 C +HETATM 7 C4 UNL 1 -3.073 -1.040 0.854 1.00 0.00 C +HETATM 8 O2 UNL 1 -2.669 -1.718 -0.091 1.00 0.00 O +HETATM 9 N3 UNL 1 -2.398 0.062 1.334 1.00 0.00 N +HETATM 10 C5 UNL 1 -1.047 0.358 0.855 1.00 0.00 C +HETATM 11 C6 UNL 1 -0.761 1.865 0.913 1.00 0.00 C +HETATM 12 C7 UNL 1 0.599 2.237 0.406 1.00 0.00 C +HETATM 13 C8 UNL 1 1.679 2.609 1.183 1.00 0.00 C +HETATM 14 N4 UNL 1 2.748 2.836 0.360 1.00 0.00 N +HETATM 15 C9 UNL 1 2.390 2.614 -0.950 1.00 0.00 C +HETATM 16 C10 UNL 1 3.156 2.704 -2.118 1.00 0.00 C +HETATM 17 C11 UNL 1 2.526 2.408 -3.330 1.00 0.00 C +HETATM 18 C12 UNL 1 1.183 2.039 -3.368 1.00 0.00 C +HETATM 19 C13 UNL 1 0.431 1.955 -2.190 1.00 0.00 C +HETATM 20 C14 UNL 1 1.044 2.245 -0.954 1.00 0.00 C +HETATM 21 C15 UNL 1 -0.070 -0.402 1.774 1.00 0.00 C +HETATM 22 O3 UNL 1 -0.287 -0.554 2.975 1.00 0.00 O +HETATM 23 N5 UNL 1 1.075 -0.848 1.151 1.00 0.00 N +HETATM 24 C16 UNL 1 2.084 -1.597 1.883 1.00 0.00 C +HETATM 25 C17 UNL 1 3.447 -1.596 1.182 1.00 0.00 C +HETATM 26 O4 UNL 1 4.369 -2.324 1.541 1.00 0.00 O +HETATM 27 N6 UNL 1 3.571 -0.688 0.151 1.00 0.00 N +HETATM 28 C18 UNL 1 4.844 -0.491 -0.522 1.00 0.00 C +HETATM 29 C19 UNL 1 5.676 0.587 0.157 1.00 0.00 C +HETATM 30 O5 UNL 1 5.261 1.519 0.831 1.00 0.00 O +HETATM 31 O6 UNL 1 6.992 0.476 -0.117 1.00 0.00 O +HETATM 32 H1 UNL 1 -6.111 -4.305 -0.401 1.00 0.00 H +HETATM 33 H2 UNL 1 -5.196 -3.563 -1.573 1.00 0.00 H +HETATM 34 H3 UNL 1 -7.879 -2.715 -0.675 1.00 0.00 H +HETATM 35 H4 UNL 1 -6.923 -1.941 -1.961 1.00 0.00 H +HETATM 36 H5 UNL 1 -4.767 -3.005 0.375 1.00 0.00 H +HETATM 37 H6 UNL 1 -4.857 -0.477 1.960 1.00 0.00 H +HETATM 38 H7 UNL 1 -4.067 -1.992 2.498 1.00 0.00 H +HETATM 39 H8 UNL 1 -2.578 0.315 2.301 1.00 0.00 H +HETATM 40 H9 UNL 1 -0.942 -0.014 -0.171 1.00 0.00 H +HETATM 41 H10 UNL 1 -1.517 2.403 0.327 1.00 0.00 H +HETATM 42 H11 UNL 1 -0.871 2.224 1.946 1.00 0.00 H +HETATM 43 H12 UNL 1 1.784 2.717 2.255 1.00 0.00 H +HETATM 44 H13 UNL 1 3.689 3.054 0.671 1.00 0.00 H +HETATM 45 H14 UNL 1 4.199 3.002 -2.091 1.00 0.00 H +HETATM 46 H15 UNL 1 3.090 2.475 -4.257 1.00 0.00 H +HETATM 47 H16 UNL 1 0.710 1.819 -4.322 1.00 0.00 H +HETATM 48 H17 UNL 1 -0.617 1.672 -2.238 1.00 0.00 H +HETATM 49 H18 UNL 1 1.050 -0.963 0.144 1.00 0.00 H +HETATM 50 H19 UNL 1 1.732 -2.630 1.965 1.00 0.00 H +HETATM 51 H20 UNL 1 2.205 -1.170 2.884 1.00 0.00 H +HETATM 52 H21 UNL 1 2.926 0.097 0.164 1.00 0.00 H +HETATM 53 H22 UNL 1 4.635 -0.175 -1.548 1.00 0.00 H +HETATM 54 H23 UNL 1 5.403 -1.432 -0.531 1.00 0.00 H +HETATM 55 H24 UNL 1 7.417 1.197 0.392 1.00 0.00 H +CONECT 1 2 32 33 +CONECT 2 3 34 35 +CONECT 3 4 4 5 +CONECT 5 6 36 +CONECT 6 7 37 38 +CONECT 7 8 8 9 +CONECT 9 10 39 +CONECT 10 11 21 40 +CONECT 11 12 41 42 +CONECT 12 13 13 20 +CONECT 13 14 43 +CONECT 14 15 44 +CONECT 15 16 16 20 +CONECT 16 17 45 +CONECT 17 18 18 46 +CONECT 18 19 47 +CONECT 19 20 20 48 +CONECT 21 22 22 23 +CONECT 23 24 49 +CONECT 24 25 50 51 +CONECT 25 26 26 27 +CONECT 27 28 52 +CONECT 28 29 53 54 +CONECT 29 30 30 31 +CONECT 31 55 +END diff --git a/structures_3d/QNYBAWHVNYCDIQ-AWEZNQCLSA-N.sdf b/structures_3d/QNYBAWHVNYCDIQ-AWEZNQCLSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ab76d6cc2d6a39b47d355c7c0540178a1623e376 --- /dev/null +++ b/structures_3d/QNYBAWHVNYCDIQ-AWEZNQCLSA-N.sdf @@ -0,0 +1,116 @@ + + RDKit 3D + + 55 56 0 0 0 0 0 0 0 0999 V2000 + -6.1455 -3.7578 -1.2585 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8642 -2.4951 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1889 -1.5936 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5299 -0.4236 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2092 -2.1938 0.7873 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3469 -1.3870 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0733 -1.0398 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6692 -1.7177 -0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3975 0.0619 1.3345 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0465 0.3583 0.8546 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7605 1.8650 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5992 2.2375 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6790 2.6095 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7481 2.8362 0.3596 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3899 2.6141 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1556 2.7045 -2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5255 2.4078 -3.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1832 2.0386 -3.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4314 1.9546 -2.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0442 2.2453 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0700 -0.4025 1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2874 -0.5542 2.9754 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0752 -0.8480 1.1513 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0845 -1.5969 1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4475 -1.5957 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3687 -2.3241 1.5408 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5709 -0.6875 0.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8441 -0.4914 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6757 0.5866 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2608 1.5195 0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9916 0.4757 -0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1110 -4.3047 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1960 -3.5629 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8791 -2.7152 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9230 -1.9405 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7672 -3.0050 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8565 -0.4772 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0669 -1.9916 2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5783 0.3150 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9419 -0.0138 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5168 2.4026 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8711 2.2244 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7838 2.7168 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6887 3.0542 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1989 3.0022 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0898 2.4750 -4.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7102 1.8193 -4.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6165 1.6716 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0499 -0.9632 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7320 -2.6297 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2048 -1.1704 2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9255 0.0971 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6354 -0.1754 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4026 -1.4323 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4169 1.1973 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 10 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 25 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 29 31 1 0 + 20 12 1 0 + 20 15 1 0 + 1 32 1 0 + 1 33 1 0 + 2 34 1 0 + 2 35 1 0 + 5 36 1 0 + 6 37 1 0 + 6 38 1 0 + 9 39 1 0 + 10 40 1 6 + 11 41 1 0 + 11 42 1 0 + 13 43 1 0 + 14 44 1 0 + 16 45 1 0 + 17 46 1 0 + 18 47 1 0 + 19 48 1 0 + 23 49 1 0 + 24 50 1 0 + 24 51 1 0 + 27 52 1 0 + 28 53 1 0 + 28 54 1 0 + 31 55 1 0 +M END diff --git a/structures_3d/QNYBAWHVNYCDIQ-AWEZNQCLSA-N.xyz b/structures_3d/QNYBAWHVNYCDIQ-AWEZNQCLSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..982b9f79ce359302ece8d70a16e67396d7c22568 --- /dev/null +++ b/structures_3d/QNYBAWHVNYCDIQ-AWEZNQCLSA-N.xyz @@ -0,0 +1,57 @@ +55 + +N -6.145531 -3.757777 -1.258494 +C -6.864156 -2.495109 -1.019429 +C -6.188919 -1.593562 0.023517 +O -6.529940 -0.423624 0.182985 +N -5.209191 -2.193839 0.787262 +C -4.346891 -1.387000 1.630699 +C -3.073294 -1.039760 0.854007 +O -2.669234 -1.717742 -0.090537 +N -2.397547 0.061865 1.334462 +C -1.046526 0.358299 0.854552 +C -0.760519 1.865025 0.913300 +C 0.599206 2.237463 0.405884 +C 1.678994 2.609479 1.182743 +N 2.748055 2.836247 0.359645 +C 2.389904 2.614120 -0.950186 +C 3.155609 2.704486 -2.118307 +C 2.525512 2.407821 -3.329577 +C 1.183245 2.038588 -3.367680 +C 0.431410 1.954583 -2.189920 +C 1.044243 2.245345 -0.954225 +C -0.070050 -0.402462 1.773631 +O -0.287432 -0.554238 2.975367 +N 1.075221 -0.847961 1.151342 +C 2.084485 -1.596898 1.882864 +C 3.447492 -1.595723 1.182088 +O 4.368705 -2.324144 1.540752 +N 3.570915 -0.687504 0.150812 +C 4.844085 -0.491391 -0.522131 +C 5.675680 0.586603 0.157193 +O 5.260823 1.519468 0.831133 +O 6.991581 0.475668 -0.116775 +H -6.110979 -4.304740 -0.401308 +H -5.196001 -3.562871 -1.572877 +H -7.879149 -2.715216 -0.675136 +H -6.923003 -1.940550 -1.961025 +H -4.767235 -3.005013 0.375252 +H -4.856526 -0.477241 1.960385 +H -4.066895 -1.991553 2.498117 +H -2.578329 0.315000 2.300998 +H -0.941879 -0.013810 -0.170920 +H -1.516845 2.402619 0.326523 +H -0.871113 2.224396 1.945606 +H 1.783803 2.716800 2.255194 +H 3.688720 3.054213 0.670846 +H 4.198912 3.002239 -2.090886 +H 3.089828 2.474973 -4.257278 +H 0.710161 1.819315 -4.322213 +H -0.616530 1.671606 -2.237749 +H 1.049931 -0.963163 0.143672 +H 1.732046 -2.629665 1.964924 +H 2.204768 -1.170360 2.883505 +H 2.925534 0.097055 0.164466 +H 4.635432 -0.175366 -1.547705 +H 5.402560 -1.432276 -0.531367 +H 7.416854 1.197280 0.391734 diff --git a/structures_3d/QNYBOILAKBSWFG-JTQLQIEISA-N.pdb b/structures_3d/QNYBOILAKBSWFG-JTQLQIEISA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ed09a1484a466cc70768243c6727078d2f3c0e4e --- /dev/null +++ b/structures_3d/QNYBOILAKBSWFG-JTQLQIEISA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -4.040 1.260 -0.281 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.908 0.332 -0.630 1.00 0.00 C +HETATM 3 O1 UNL 1 -4.154 -0.163 -0.122 1.00 0.00 O +HETATM 4 C3 UNL 1 -1.743 0.162 0.289 1.00 0.00 C +HETATM 5 O2 UNL 1 -0.811 1.225 0.080 1.00 0.00 O +HETATM 6 C4 UNL 1 0.192 0.919 -0.889 1.00 0.00 C +HETATM 7 C5 UNL 1 1.296 0.068 -0.310 1.00 0.00 C +HETATM 8 C6 UNL 1 1.812 -1.016 -1.034 1.00 0.00 C +HETATM 9 C7 UNL 1 2.847 -1.790 -0.507 1.00 0.00 C +HETATM 10 C8 UNL 1 3.381 -1.486 0.743 1.00 0.00 C +HETATM 11 C9 UNL 1 2.884 -0.404 1.468 1.00 0.00 C +HETATM 12 C10 UNL 1 1.849 0.371 0.943 1.00 0.00 C +HETATM 13 H1 UNL 1 -3.961 1.863 0.615 1.00 0.00 H +HETATM 14 H2 UNL 1 -4.594 1.719 -1.090 1.00 0.00 H +HETATM 15 H3 UNL 1 -2.677 0.150 -1.669 1.00 0.00 H +HETATM 16 H4 UNL 1 -2.068 0.225 1.333 1.00 0.00 H +HETATM 17 H5 UNL 1 -1.279 -0.822 0.153 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.263 0.452 -1.771 1.00 0.00 H +HETATM 19 H7 UNL 1 0.631 1.868 -1.217 1.00 0.00 H +HETATM 20 H8 UNL 1 1.411 -1.266 -2.014 1.00 0.00 H +HETATM 21 H9 UNL 1 3.239 -2.632 -1.073 1.00 0.00 H +HETATM 22 H10 UNL 1 4.187 -2.089 1.153 1.00 0.00 H +HETATM 23 H11 UNL 1 3.301 -0.163 2.442 1.00 0.00 H +HETATM 24 H12 UNL 1 1.468 1.215 1.516 1.00 0.00 H +CONECT 1 2 3 13 14 +CONECT 2 3 4 15 +CONECT 4 5 16 17 +CONECT 5 6 +CONECT 6 7 18 19 +CONECT 7 8 8 12 +CONECT 8 9 20 +CONECT 9 10 10 21 +CONECT 10 11 22 +CONECT 11 12 12 23 +CONECT 12 24 +END diff --git a/structures_3d/QNYBOILAKBSWFG-JTQLQIEISA-N.sdf b/structures_3d/QNYBOILAKBSWFG-JTQLQIEISA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..29e52255c789b9521d2a7e5acc1ad38dd3e4151b --- /dev/null +++ b/structures_3d/QNYBOILAKBSWFG-JTQLQIEISA-N.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + -4.0401 1.2600 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9079 0.3320 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1539 -0.1631 -0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7430 0.1619 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8113 1.2253 0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1920 0.9195 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2956 0.0682 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8118 -1.0156 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8471 -1.7904 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3813 -1.4856 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8837 -0.4044 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8492 0.3710 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9615 1.8631 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5943 1.7189 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6768 0.1504 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0677 0.2252 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2793 -0.8216 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2627 0.4525 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6312 1.8684 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4113 -1.2663 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2387 -2.6315 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1872 -2.0891 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3010 -0.1633 2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4684 1.2145 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 3 1 1 0 + 12 7 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 4 16 1 0 + 4 17 1 0 + 6 18 1 0 + 6 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 + 11 23 1 0 + 12 24 1 0 +M END diff --git a/structures_3d/QNYBOILAKBSWFG-JTQLQIEISA-N.xyz b/structures_3d/QNYBOILAKBSWFG-JTQLQIEISA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ae98aa3851fc32f11bbfc3ee93b7a921a2741dfd --- /dev/null +++ b/structures_3d/QNYBOILAKBSWFG-JTQLQIEISA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -4.040150 1.259989 -0.281401 +C -2.907946 0.331984 -0.629536 +O -4.153890 -0.163091 -0.122369 +C -1.742991 0.161865 0.288545 +O -0.811279 1.225270 0.080183 +C 0.192043 0.919497 -0.889429 +C 1.295637 0.068198 -0.309948 +C 1.811840 -1.015638 -1.034058 +C 2.847106 -1.790364 -0.507128 +C 3.381328 -1.485593 0.743499 +C 2.883721 -0.404415 1.467909 +C 1.849235 0.371018 0.942544 +H -3.961499 1.863074 0.614671 +H -4.594335 1.718894 -1.090088 +H -2.676797 0.150402 -1.668985 +H -2.067717 0.225246 1.333110 +H -1.279338 -0.821611 0.152927 +H -0.262675 0.452488 -1.770851 +H 0.631217 1.868419 -1.217268 +H 1.411291 -1.266318 -2.013617 +H 3.238675 -2.631501 -1.073388 +H 4.187162 -2.089089 1.152798 +H 3.300963 -0.163257 2.442040 +H 1.468398 1.214532 1.515532 diff --git a/structures_3d/QNYBOILAKBSWFG-SNVBAGLBSA-N.pdb b/structures_3d/QNYBOILAKBSWFG-SNVBAGLBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ed09a1484a466cc70768243c6727078d2f3c0e4e --- /dev/null +++ b/structures_3d/QNYBOILAKBSWFG-SNVBAGLBSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -4.040 1.260 -0.281 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.908 0.332 -0.630 1.00 0.00 C +HETATM 3 O1 UNL 1 -4.154 -0.163 -0.122 1.00 0.00 O +HETATM 4 C3 UNL 1 -1.743 0.162 0.289 1.00 0.00 C +HETATM 5 O2 UNL 1 -0.811 1.225 0.080 1.00 0.00 O +HETATM 6 C4 UNL 1 0.192 0.919 -0.889 1.00 0.00 C +HETATM 7 C5 UNL 1 1.296 0.068 -0.310 1.00 0.00 C +HETATM 8 C6 UNL 1 1.812 -1.016 -1.034 1.00 0.00 C +HETATM 9 C7 UNL 1 2.847 -1.790 -0.507 1.00 0.00 C +HETATM 10 C8 UNL 1 3.381 -1.486 0.743 1.00 0.00 C +HETATM 11 C9 UNL 1 2.884 -0.404 1.468 1.00 0.00 C +HETATM 12 C10 UNL 1 1.849 0.371 0.943 1.00 0.00 C +HETATM 13 H1 UNL 1 -3.961 1.863 0.615 1.00 0.00 H +HETATM 14 H2 UNL 1 -4.594 1.719 -1.090 1.00 0.00 H +HETATM 15 H3 UNL 1 -2.677 0.150 -1.669 1.00 0.00 H +HETATM 16 H4 UNL 1 -2.068 0.225 1.333 1.00 0.00 H +HETATM 17 H5 UNL 1 -1.279 -0.822 0.153 1.00 0.00 H +HETATM 18 H6 UNL 1 -0.263 0.452 -1.771 1.00 0.00 H +HETATM 19 H7 UNL 1 0.631 1.868 -1.217 1.00 0.00 H +HETATM 20 H8 UNL 1 1.411 -1.266 -2.014 1.00 0.00 H +HETATM 21 H9 UNL 1 3.239 -2.632 -1.073 1.00 0.00 H +HETATM 22 H10 UNL 1 4.187 -2.089 1.153 1.00 0.00 H +HETATM 23 H11 UNL 1 3.301 -0.163 2.442 1.00 0.00 H +HETATM 24 H12 UNL 1 1.468 1.215 1.516 1.00 0.00 H +CONECT 1 2 3 13 14 +CONECT 2 3 4 15 +CONECT 4 5 16 17 +CONECT 5 6 +CONECT 6 7 18 19 +CONECT 7 8 8 12 +CONECT 8 9 20 +CONECT 9 10 10 21 +CONECT 10 11 22 +CONECT 11 12 12 23 +CONECT 12 24 +END diff --git a/structures_3d/QNYBOILAKBSWFG-SNVBAGLBSA-N.sdf b/structures_3d/QNYBOILAKBSWFG-SNVBAGLBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..29e52255c789b9521d2a7e5acc1ad38dd3e4151b --- /dev/null +++ b/structures_3d/QNYBOILAKBSWFG-SNVBAGLBSA-N.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + -4.0401 1.2600 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9079 0.3320 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1539 -0.1631 -0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7430 0.1619 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8113 1.2253 0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1920 0.9195 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2956 0.0682 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8118 -1.0156 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8471 -1.7904 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3813 -1.4856 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8837 -0.4044 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8492 0.3710 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9615 1.8631 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5943 1.7189 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6768 0.1504 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0677 0.2252 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2793 -0.8216 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2627 0.4525 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6312 1.8684 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4113 -1.2663 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2387 -2.6315 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1872 -2.0891 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3010 -0.1633 2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4684 1.2145 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 3 1 1 0 + 12 7 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 4 16 1 0 + 4 17 1 0 + 6 18 1 0 + 6 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 + 11 23 1 0 + 12 24 1 0 +M END diff --git a/structures_3d/QNYBOILAKBSWFG-SNVBAGLBSA-N.xyz b/structures_3d/QNYBOILAKBSWFG-SNVBAGLBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ae98aa3851fc32f11bbfc3ee93b7a921a2741dfd --- /dev/null +++ b/structures_3d/QNYBOILAKBSWFG-SNVBAGLBSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -4.040150 1.259989 -0.281401 +C -2.907946 0.331984 -0.629536 +O -4.153890 -0.163091 -0.122369 +C -1.742991 0.161865 0.288545 +O -0.811279 1.225270 0.080183 +C 0.192043 0.919497 -0.889429 +C 1.295637 0.068198 -0.309948 +C 1.811840 -1.015638 -1.034058 +C 2.847106 -1.790364 -0.507128 +C 3.381328 -1.485593 0.743499 +C 2.883721 -0.404415 1.467909 +C 1.849235 0.371018 0.942544 +H -3.961499 1.863074 0.614671 +H -4.594335 1.718894 -1.090088 +H -2.676797 0.150402 -1.668985 +H -2.067717 0.225246 1.333110 +H -1.279338 -0.821611 0.152927 +H -0.262675 0.452488 -1.770851 +H 0.631217 1.868419 -1.217268 +H 1.411291 -1.266318 -2.013617 +H 3.238675 -2.631501 -1.073388 +H 4.187162 -2.089089 1.152798 +H 3.300963 -0.163257 2.442040 +H 1.468398 1.214532 1.515532 diff --git a/structures_3d/QPQKUYVSJWQSDY-UHFFFAOYSA-N.pdb b/structures_3d/QPQKUYVSJWQSDY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..000646fb9a8d85bf68520173419f6c6ebebf8595 --- /dev/null +++ b/structures_3d/QPQKUYVSJWQSDY-UHFFFAOYSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 N1 UNL 1 5.290 0.571 0.819 1.00 0.00 N +HETATM 2 C1 UNL 1 3.972 0.336 0.414 1.00 0.00 C +HETATM 3 C2 UNL 1 3.216 -0.668 1.022 1.00 0.00 C +HETATM 4 C3 UNL 1 1.863 -0.832 0.707 1.00 0.00 C +HETATM 5 C4 UNL 1 1.228 0.040 -0.184 1.00 0.00 C +HETATM 6 C5 UNL 1 1.974 1.073 -0.756 1.00 0.00 C +HETATM 7 C6 UNL 1 3.327 1.235 -0.439 1.00 0.00 C +HETATM 8 N2 UNL 1 -0.123 -0.115 -0.546 1.00 0.00 N +HETATM 9 N3 UNL 1 -0.864 -0.016 0.458 1.00 0.00 N +HETATM 10 C7 UNL 1 -2.216 -0.155 0.093 1.00 0.00 C +HETATM 11 C8 UNL 1 -3.106 0.891 0.357 1.00 0.00 C +HETATM 12 C9 UNL 1 -4.460 0.773 0.036 1.00 0.00 C +HETATM 13 C10 UNL 1 -4.938 -0.401 -0.545 1.00 0.00 C +HETATM 14 C11 UNL 1 -4.064 -1.457 -0.802 1.00 0.00 C +HETATM 15 C12 UNL 1 -2.711 -1.335 -0.479 1.00 0.00 C +HETATM 16 H1 UNL 1 5.846 1.081 0.140 1.00 0.00 H +HETATM 17 H2 UNL 1 5.767 -0.255 1.167 1.00 0.00 H +HETATM 18 H3 UNL 1 3.673 -1.336 1.747 1.00 0.00 H +HETATM 19 H4 UNL 1 1.296 -1.636 1.170 1.00 0.00 H +HETATM 20 H5 UNL 1 1.493 1.767 -1.440 1.00 0.00 H +HETATM 21 H6 UNL 1 3.873 2.070 -0.869 1.00 0.00 H +HETATM 22 H7 UNL 1 -2.736 1.805 0.814 1.00 0.00 H +HETATM 23 H8 UNL 1 -5.140 1.596 0.241 1.00 0.00 H +HETATM 24 H9 UNL 1 -5.992 -0.494 -0.795 1.00 0.00 H +HETATM 25 H10 UNL 1 -4.435 -2.374 -1.250 1.00 0.00 H +HETATM 26 H11 UNL 1 -2.033 -2.162 -0.674 1.00 0.00 H +CONECT 1 2 16 17 +CONECT 2 3 7 7 +CONECT 3 4 4 18 +CONECT 4 5 19 +CONECT 5 6 6 8 +CONECT 6 7 20 +CONECT 7 21 +CONECT 8 9 9 +CONECT 9 10 +CONECT 10 11 11 15 +CONECT 11 12 22 +CONECT 12 13 13 23 +CONECT 13 14 24 +CONECT 14 15 15 25 +CONECT 15 26 +END diff --git a/structures_3d/QPQKUYVSJWQSDY-UHFFFAOYSA-N.sdf b/structures_3d/QPQKUYVSJWQSDY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..be37e7432cbc7370efe7a745edd29135c463c3f9 --- /dev/null +++ b/structures_3d/QPQKUYVSJWQSDY-UHFFFAOYSA-N.sdf @@ -0,0 +1,58 @@ + + RDKit 3D + + 26 27 0 0 0 0 0 0 0 0999 V2000 + 5.2897 0.5708 0.8194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9719 0.3361 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2161 -0.6683 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8628 -0.8325 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2276 0.0397 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9740 1.0728 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3273 1.2346 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1232 -0.1148 -0.5456 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8639 -0.0156 0.4577 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2158 -0.1555 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1058 0.8912 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4601 0.7730 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9377 -0.4009 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0643 -1.4566 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7107 -1.3353 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8457 1.0807 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7671 -0.2547 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6732 -1.3364 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2961 -1.6356 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4933 1.7669 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8728 2.0702 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7362 1.8054 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1402 1.5956 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9915 -0.4939 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4350 -2.3744 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0334 -2.1624 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 2 3 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 7 2 2 0 + 15 10 1 0 + 1 16 1 0 + 1 17 1 0 + 3 18 1 0 + 4 19 1 0 + 6 20 1 0 + 7 21 1 0 + 11 22 1 0 + 12 23 1 0 + 13 24 1 0 + 14 25 1 0 + 15 26 1 0 +M END diff --git a/structures_3d/QPQKUYVSJWQSDY-UHFFFAOYSA-N.xyz b/structures_3d/QPQKUYVSJWQSDY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3a4b0a9c392b2d76c8f992672bbf59adb99012fa --- /dev/null +++ b/structures_3d/QPQKUYVSJWQSDY-UHFFFAOYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +N 5.289658 0.570766 0.819412 +C 3.971912 0.336088 0.413593 +C 3.216056 -0.668273 1.021993 +C 1.862795 -0.832465 0.706943 +C 1.227619 0.039726 -0.184363 +C 1.974039 1.072796 -0.756011 +C 3.327346 1.234627 -0.439431 +N -0.123244 -0.114808 -0.545592 +N -0.863930 -0.015639 0.457734 +C -2.215792 -0.155471 0.093484 +C -3.105770 0.891155 0.357413 +C -4.460102 0.772966 0.036184 +C -4.937677 -0.400853 -0.544970 +C -4.064277 -1.456647 -0.801630 +C -2.710683 -1.335287 -0.479049 +H 5.845719 1.080676 0.140265 +H 5.767122 -0.254739 1.167337 +H 3.673190 -1.336404 1.746742 +H 1.296137 -1.635581 1.170245 +H 1.493316 1.766921 -1.440093 +H 3.872842 2.070247 -0.869410 +H -2.736217 1.805446 0.814428 +H -5.140151 1.595563 0.241377 +H -5.991545 -0.493950 -0.795163 +H -4.435010 -2.374419 -1.250380 +H -2.033354 -2.162441 -0.674378 diff --git a/structures_3d/QQSZKEIOXIITHZ-UHFFFAOYSA-P.pdb b/structures_3d/QQSZKEIOXIITHZ-UHFFFAOYSA-P.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6ddd111b9e6d8288b74fbcf04df9bdd6fc24d6bf --- /dev/null +++ b/structures_3d/QQSZKEIOXIITHZ-UHFFFAOYSA-P.pdb @@ -0,0 +1,105 @@ +HETATM 1 C1 UNL 1 3.700 0.482 -2.086 1.00 0.00 C +HETATM 2 N1 UNL 1 4.514 0.310 -0.809 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 3.694 -0.177 0.412 1.00 0.00 C +HETATM 4 C3 UNL 1 2.483 -1.030 0.053 1.00 0.00 C +HETATM 5 C4 UNL 1 1.885 -1.690 1.301 1.00 0.00 C +HETATM 6 N2 UNL 1 0.541 -2.203 1.027 1.00 0.00 N +HETATM 7 C5 UNL 1 0.325 -3.328 0.362 1.00 0.00 C +HETATM 8 C6 UNL 1 1.269 -4.190 -0.405 1.00 0.00 C +HETATM 9 C7 UNL 1 0.125 -5.073 -0.722 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.727 -4.173 0.103 1.00 0.00 C +HETATM 11 N3 UNL 1 -2.014 -4.302 0.354 1.00 0.00 N +HETATM 12 C9 UNL 1 -2.842 -3.353 1.076 1.00 0.00 C +HETATM 13 C10 UNL 1 -3.281 -2.217 0.148 1.00 0.00 C +HETATM 14 C11 UNL 1 -4.349 -1.354 0.824 1.00 0.00 C +HETATM 15 N4 UNL 1 -4.675 -0.040 0.051 1.00 0.00 N1+ +HETATM 16 C12 UNL 1 -3.529 0.977 0.288 1.00 0.00 C +HETATM 17 C13 UNL 1 -3.611 2.236 -0.575 1.00 0.00 C +HETATM 18 C14 UNL 1 -2.604 3.301 -0.123 1.00 0.00 C +HETATM 19 N5 UNL 1 -1.230 2.937 -0.482 1.00 0.00 N +HETATM 20 C15 UNL 1 -0.315 2.607 0.414 1.00 0.00 C +HETATM 21 C16 UNL 1 -0.470 1.981 1.753 1.00 0.00 C +HETATM 22 C17 UNL 1 1.002 2.026 1.887 1.00 0.00 C +HETATM 23 C18 UNL 1 1.056 2.619 0.524 1.00 0.00 C +HETATM 24 N6 UNL 1 2.092 2.966 -0.222 1.00 0.00 N +HETATM 25 C19 UNL 1 3.411 3.287 0.341 1.00 0.00 C +HETATM 26 C20 UNL 1 4.524 2.945 -0.651 1.00 0.00 C +HETATM 27 C21 UNL 1 5.272 1.613 -0.448 1.00 0.00 C +HETATM 28 O1 UNL 1 1.766 1.609 2.721 1.00 0.00 O +HETATM 29 O2 UNL 1 -1.351 1.507 2.426 1.00 0.00 O +HETATM 30 C22 UNL 1 -4.918 -0.320 -1.427 1.00 0.00 C +HETATM 31 C23 UNL 1 -5.976 0.513 0.660 1.00 0.00 C +HETATM 32 O3 UNL 1 0.005 -6.061 -1.400 1.00 0.00 O +HETATM 33 O4 UNL 1 2.443 -4.208 -0.687 1.00 0.00 O +HETATM 34 C24 UNL 1 5.578 -0.775 -1.104 1.00 0.00 C +HETATM 35 H1 UNL 1 3.379 -0.500 -2.443 1.00 0.00 H +HETATM 36 H2 UNL 1 4.340 0.948 -2.844 1.00 0.00 H +HETATM 37 H3 UNL 1 2.831 1.105 -1.877 1.00 0.00 H +HETATM 38 H4 UNL 1 4.385 -0.718 1.069 1.00 0.00 H +HETATM 39 H5 UNL 1 3.367 0.706 0.954 1.00 0.00 H +HETATM 40 H6 UNL 1 2.763 -1.797 -0.672 1.00 0.00 H +HETATM 41 H7 UNL 1 1.718 -0.405 -0.424 1.00 0.00 H +HETATM 42 H8 UNL 1 2.538 -2.487 1.676 1.00 0.00 H +HETATM 43 H9 UNL 1 1.800 -0.952 2.105 1.00 0.00 H +HETATM 44 H10 UNL 1 -0.120 -1.957 1.765 1.00 0.00 H +HETATM 45 H11 UNL 1 -2.530 -5.104 -0.027 1.00 0.00 H +HETATM 46 H12 UNL 1 -2.311 -2.955 1.950 1.00 0.00 H +HETATM 47 H13 UNL 1 -3.722 -3.886 1.453 1.00 0.00 H +HETATM 48 H14 UNL 1 -2.403 -1.630 -0.139 1.00 0.00 H +HETATM 49 H15 UNL 1 -3.688 -2.651 -0.773 1.00 0.00 H +HETATM 50 H16 UNL 1 -5.287 -1.921 0.893 1.00 0.00 H +HETATM 51 H17 UNL 1 -4.048 -1.057 1.835 1.00 0.00 H +HETATM 52 H18 UNL 1 -3.573 1.228 1.352 1.00 0.00 H +HETATM 53 H19 UNL 1 -2.588 0.458 0.085 1.00 0.00 H +HETATM 54 H20 UNL 1 -4.611 2.678 -0.515 1.00 0.00 H +HETATM 55 H21 UNL 1 -3.429 1.986 -1.627 1.00 0.00 H +HETATM 56 H22 UNL 1 -2.706 3.502 0.950 1.00 0.00 H +HETATM 57 H23 UNL 1 -2.843 4.242 -0.635 1.00 0.00 H +HETATM 58 H24 UNL 1 -0.928 3.416 -1.337 1.00 0.00 H +HETATM 59 H25 UNL 1 1.900 3.531 -1.055 1.00 0.00 H +HETATM 60 H26 UNL 1 3.427 4.368 0.530 1.00 0.00 H +HETATM 61 H27 UNL 1 3.592 2.804 1.307 1.00 0.00 H +HETATM 62 H28 UNL 1 4.181 3.053 -1.686 1.00 0.00 H +HETATM 63 H29 UNL 1 5.292 3.722 -0.527 1.00 0.00 H +HETATM 64 H30 UNL 1 5.633 1.506 0.583 1.00 0.00 H +HETATM 65 H31 UNL 1 6.154 1.637 -1.102 1.00 0.00 H +HETATM 66 H32 UNL 1 -5.622 -1.152 -1.507 1.00 0.00 H +HETATM 67 H33 UNL 1 -5.347 0.574 -1.887 1.00 0.00 H +HETATM 68 H34 UNL 1 -3.965 -0.566 -1.900 1.00 0.00 H +HETATM 69 H35 UNL 1 -6.767 -0.229 0.522 1.00 0.00 H +HETATM 70 H36 UNL 1 -5.806 0.696 1.724 1.00 0.00 H +HETATM 71 H37 UNL 1 -6.243 1.438 0.147 1.00 0.00 H +HETATM 72 H38 UNL 1 6.153 -0.467 -1.982 1.00 0.00 H +HETATM 73 H39 UNL 1 6.229 -0.863 -0.230 1.00 0.00 H +HETATM 74 H40 UNL 1 5.062 -1.719 -1.299 1.00 0.00 H +CONECT 1 2 35 36 37 +CONECT 2 3 27 34 +CONECT 3 4 38 39 +CONECT 4 5 40 41 +CONECT 5 6 42 43 +CONECT 6 7 44 +CONECT 7 8 10 10 +CONECT 8 9 33 33 +CONECT 9 10 32 32 +CONECT 10 11 +CONECT 11 12 45 +CONECT 12 13 46 47 +CONECT 13 14 48 49 +CONECT 14 15 50 51 +CONECT 15 16 30 31 +CONECT 16 17 52 53 +CONECT 17 18 54 55 +CONECT 18 19 56 57 +CONECT 19 20 58 +CONECT 20 21 23 23 +CONECT 21 22 29 29 +CONECT 22 23 28 28 +CONECT 23 24 +CONECT 24 25 59 +CONECT 25 26 60 61 +CONECT 26 27 62 63 +CONECT 27 64 65 +CONECT 30 66 67 68 +CONECT 31 69 70 71 +CONECT 34 72 73 74 +END diff --git a/structures_3d/QQSZKEIOXIITHZ-UHFFFAOYSA-P.sdf b/structures_3d/QQSZKEIOXIITHZ-UHFFFAOYSA-P.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a72775957aea1ed7b6d4e65b2818bcc8c0401d3d --- /dev/null +++ b/structures_3d/QQSZKEIOXIITHZ-UHFFFAOYSA-P.sdf @@ -0,0 +1,156 @@ + + RDKit 3D + + 74 76 0 0 0 0 0 0 0 0999 V2000 + 3.7001 0.4825 -2.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5144 0.3100 -0.8085 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 -0.1767 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4829 -1.0302 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8854 -1.6902 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5409 -2.2032 1.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3248 -3.3283 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2689 -4.1904 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1247 -5.0730 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7275 -4.1731 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0142 -4.3018 0.3544 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8420 -3.3534 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2808 -2.2170 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3487 -1.3545 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6747 -0.0400 0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5290 0.9765 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6107 2.2365 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6043 3.3009 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2298 2.9368 -0.4822 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3152 2.6075 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4700 1.9815 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0015 2.0255 1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0558 2.6194 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0921 2.9663 -0.2219 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4110 3.2867 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5244 2.9447 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2724 1.6134 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7658 1.6088 2.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3512 1.5066 2.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9181 -0.3196 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9755 0.5127 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0049 -6.0613 -1.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4425 -4.2081 -0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5778 -0.7752 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3791 -0.4998 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3397 0.9477 -2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8310 1.1053 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3853 -0.7177 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3671 0.7059 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7625 -1.7973 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7181 -0.4053 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5385 -2.4873 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8003 -0.9520 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1203 -1.9571 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5297 -5.1039 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3114 -2.9547 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7223 -3.8863 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4029 -1.6299 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6880 -2.6509 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2868 -1.9209 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0478 -1.0572 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5734 1.2284 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5879 0.4577 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6113 2.6779 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4287 1.9856 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7058 3.5020 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8426 4.2415 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9284 3.4156 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9004 3.5311 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4273 4.3677 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5917 2.8042 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1809 3.0535 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2915 3.7221 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6333 1.5063 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1539 1.6367 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6224 -1.1524 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3467 0.5739 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9648 -0.5663 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7667 -0.2287 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8062 0.6960 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2429 1.4377 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1528 -0.4669 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2291 -0.8630 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0617 -1.7193 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 22 28 2 0 + 21 29 2 0 + 15 30 1 0 + 15 31 1 0 + 9 32 2 0 + 8 33 2 0 + 2 34 1 0 + 27 2 1 0 + 7 10 2 0 + 20 23 2 0 + 1 35 1 0 + 1 36 1 0 + 1 37 1 0 + 3 38 1 0 + 3 39 1 0 + 4 40 1 0 + 4 41 1 0 + 5 42 1 0 + 5 43 1 0 + 6 44 1 0 + 11 45 1 0 + 12 46 1 0 + 12 47 1 0 + 13 48 1 0 + 13 49 1 0 + 14 50 1 0 + 14 51 1 0 + 16 52 1 0 + 16 53 1 0 + 17 54 1 0 + 17 55 1 0 + 18 56 1 0 + 18 57 1 0 + 19 58 1 0 + 24 59 1 0 + 25 60 1 0 + 25 61 1 0 + 26 62 1 0 + 26 63 1 0 + 27 64 1 0 + 27 65 1 0 + 30 66 1 0 + 30 67 1 0 + 30 68 1 0 + 31 69 1 0 + 31 70 1 0 + 31 71 1 0 + 34 72 1 0 + 34 73 1 0 + 34 74 1 0 +M CHG 2 2 1 15 1 +M END diff --git a/structures_3d/QQSZKEIOXIITHZ-UHFFFAOYSA-P.xyz b/structures_3d/QQSZKEIOXIITHZ-UHFFFAOYSA-P.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9189fb195edd95fa067be2450d56fbc1546a00a8 --- /dev/null +++ b/structures_3d/QQSZKEIOXIITHZ-UHFFFAOYSA-P.xyz @@ -0,0 +1,76 @@ +74 + +C 3.700139 0.482485 -2.086086 +N 4.514450 0.310003 -0.808533 +C 3.693617 -0.176651 0.412255 +C 2.482897 -1.030181 0.052809 +C 1.885438 -1.690182 1.301066 +N 0.540858 -2.203172 1.026821 +C 0.324789 -3.328274 0.362291 +C 1.268949 -4.190439 -0.404747 +C 0.124672 -5.073030 -0.721979 +C -0.727460 -4.173143 0.103415 +N -2.014175 -4.301839 0.354374 +C -2.841953 -3.353387 1.076332 +C -3.280812 -2.217024 0.148376 +C -4.348681 -1.354467 0.823848 +N -4.674701 -0.040033 0.051220 +C -3.528978 0.976506 0.287597 +C -3.610737 2.236453 -0.575459 +C -2.604289 3.300933 -0.122972 +N -1.229788 2.936768 -0.482172 +C -0.315220 2.607469 0.413510 +C -0.469990 1.981453 1.753141 +C 1.001525 2.025535 1.886837 +C 1.055835 2.619381 0.524243 +N 2.092069 2.966279 -0.221935 +C 3.410983 3.286657 0.341367 +C 4.524430 2.944689 -0.651246 +C 5.272357 1.613412 -0.448064 +O 1.765800 1.608842 2.720973 +O -1.351196 1.506608 2.426382 +C -4.918114 -0.319646 -1.426917 +C -5.975543 0.512668 0.660082 +O 0.004909 -6.061312 -1.399868 +O 2.442530 -4.208101 -0.686899 +C 5.577827 -0.775173 -1.104304 +H 3.379150 -0.499788 -2.442563 +H 4.339677 0.947659 -2.844388 +H 2.830985 1.105296 -1.876646 +H 4.385256 -0.717653 1.068899 +H 3.367083 0.705877 0.953740 +H 2.762503 -1.797260 -0.672025 +H 1.718120 -0.405310 -0.423981 +H 2.538497 -2.487250 1.675565 +H 1.800298 -0.952035 2.105296 +H -0.120336 -1.957146 1.764664 +H -2.529662 -5.103874 -0.026990 +H -2.311394 -2.954657 1.949847 +H -3.722262 -3.886258 1.453128 +H -2.402891 -1.629866 -0.138695 +H -3.688033 -2.650916 -0.773189 +H -5.286837 -1.920865 0.892680 +H -4.047803 -1.057226 1.835444 +H -3.573396 1.228396 1.352192 +H -2.587893 0.457661 0.085260 +H -4.611263 2.677882 -0.515011 +H -3.428653 1.985619 -1.627004 +H -2.705769 3.501990 0.950337 +H -2.842585 4.241540 -0.635020 +H -0.928400 3.415565 -1.336971 +H 1.900355 3.531141 -1.054950 +H 3.427339 4.367679 0.530352 +H 3.591744 2.804160 1.307348 +H 4.180921 3.053487 -1.686086 +H 5.291540 3.722131 -0.526642 +H 5.633286 1.506250 0.582914 +H 6.153943 1.636709 -1.101654 +H -5.622388 -1.152376 -1.506943 +H -5.346719 0.573852 -1.886797 +H -3.964784 -0.566318 -1.899975 +H -6.766678 -0.228694 0.521706 +H -5.806193 0.696015 1.724189 +H -6.242861 1.437654 0.147318 +H 6.152829 -0.466860 -1.981703 +H 6.229115 -0.862993 -0.230058 +H 5.061722 -1.719307 -1.299337 diff --git a/structures_3d/QQTGOIUORUGLEO-UHFFFAOYSA-N.pdb b/structures_3d/QQTGOIUORUGLEO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..afa2ebccadcfa3ffbce2668ea08bae161c913133 --- /dev/null +++ b/structures_3d/QQTGOIUORUGLEO-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 -3.926 0.076 0.603 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.843 0.206 -0.175 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.920 -0.919 -0.538 1.00 0.00 C +HETATM 4 N1 UNL 1 -0.567 -0.703 -0.036 1.00 0.00 N +HETATM 5 C4 UNL 1 0.192 0.238 -0.861 1.00 0.00 C +HETATM 6 C5 UNL 1 1.591 0.331 -0.361 1.00 0.00 C +HETATM 7 C6 UNL 1 2.178 1.001 0.692 1.00 0.00 C +HETATM 8 C7 UNL 1 3.556 0.679 0.650 1.00 0.00 C +HETATM 9 C8 UNL 1 3.727 -0.170 -0.422 1.00 0.00 C +HETATM 10 CL1 UNL 1 5.202 -0.880 -0.945 1.00 0.00 CL +HETATM 11 O1 UNL 1 2.533 -0.385 -1.041 1.00 0.00 O +HETATM 12 H1 UNL 1 -4.556 0.931 0.825 1.00 0.00 H +HETATM 13 H2 UNL 1 -4.200 -0.877 1.045 1.00 0.00 H +HETATM 14 H3 UNL 1 -2.619 1.186 -0.588 1.00 0.00 H +HETATM 15 H4 UNL 1 -2.294 -1.852 -0.101 1.00 0.00 H +HETATM 16 H5 UNL 1 -1.924 -1.070 -1.624 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.072 -1.594 -0.053 1.00 0.00 H +HETATM 18 H7 UNL 1 0.202 -0.086 -1.908 1.00 0.00 H +HETATM 19 H8 UNL 1 -0.256 1.238 -0.825 1.00 0.00 H +HETATM 20 H9 UNL 1 1.665 1.634 1.404 1.00 0.00 H +HETATM 21 H10 UNL 1 4.331 1.017 1.321 1.00 0.00 H +CONECT 1 2 2 12 13 +CONECT 2 3 14 +CONECT 3 4 15 16 +CONECT 4 5 17 +CONECT 5 6 18 19 +CONECT 6 7 7 11 +CONECT 7 8 20 +CONECT 8 9 9 21 +CONECT 9 10 11 +END diff --git a/structures_3d/QQTGOIUORUGLEO-UHFFFAOYSA-N.sdf b/structures_3d/QQTGOIUORUGLEO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..174fad082d92f61216f67cbbae43f34cee87732b --- /dev/null +++ b/structures_3d/QQTGOIUORUGLEO-UHFFFAOYSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -3.9259 0.0757 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8427 0.2057 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9201 -0.9185 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5672 -0.7030 -0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1918 0.2384 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5909 0.3313 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1776 1.0013 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5556 0.6787 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7274 -0.1699 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2019 -0.8803 -0.9450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5326 -0.3854 -1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5559 0.9314 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2002 -0.8772 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6192 1.1856 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2942 -1.8524 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9238 -1.0702 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0716 -1.5943 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2023 -0.0860 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2562 1.2376 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6652 1.6340 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3315 1.0172 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 9 11 1 0 + 11 6 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 7 20 1 0 + 8 21 1 0 +M END diff --git a/structures_3d/QQTGOIUORUGLEO-UHFFFAOYSA-N.xyz b/structures_3d/QQTGOIUORUGLEO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c522f9d3fdf8c5faa1d6744f6472ed7f7c54bf3f --- /dev/null +++ b/structures_3d/QQTGOIUORUGLEO-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C -3.925880 0.075741 0.603270 +C -2.842653 0.205731 -0.175021 +C -1.920114 -0.918508 -0.538448 +N -0.567163 -0.702957 -0.035748 +C 0.191846 0.238444 -0.860680 +C 1.590932 0.331321 -0.361111 +C 2.177600 1.001297 0.692250 +C 3.555585 0.678659 0.649962 +C 3.727413 -0.169868 -0.422067 +Cl 5.201889 -0.880252 -0.944953 +O 2.532630 -0.385361 -1.040635 +H -4.555894 0.931414 0.825143 +H -4.200234 -0.877211 1.044789 +H -2.619204 1.185594 -0.588256 +H -2.294181 -1.852360 -0.100834 +H -1.923819 -1.070191 -1.624437 +H -0.071574 -1.594327 -0.052854 +H 0.202316 -0.086018 -1.908353 +H -0.256233 1.237605 -0.825243 +H 1.665245 1.634017 1.404038 +H 4.331492 1.017230 1.321377 diff --git a/structures_3d/QRBHFBLGTROTMF-UHFFFAOYSA-N.pdb b/structures_3d/QRBHFBLGTROTMF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bafad9cf2d229621c47d7dbeac0778f847419734 --- /dev/null +++ b/structures_3d/QRBHFBLGTROTMF-UHFFFAOYSA-N.pdb @@ -0,0 +1,307 @@ +HETATM 1 C1 UNL 1 -2.706 -4.285 -2.656 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.457 -3.589 -1.697 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.685 -3.033 -2.104 1.00 0.00 C +HETATM 4 C4 UNL 1 -5.132 -3.165 -3.423 1.00 0.00 C +HETATM 5 C5 UNL 1 -4.387 -3.880 -4.357 1.00 0.00 C +HETATM 6 C6 UNL 1 -3.154 -4.404 -3.981 1.00 0.00 C +HETATM 7 O1 UNL 1 -2.418 -5.038 -4.961 1.00 0.00 O +HETATM 8 C7 UNL 1 -1.055 -4.821 -4.943 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.509 -3.538 -4.845 1.00 0.00 C +HETATM 10 C9 UNL 1 0.872 -3.386 -4.745 1.00 0.00 C +HETATM 11 C10 UNL 1 1.713 -4.501 -4.841 1.00 0.00 C +HETATM 12 C11 UNL 1 1.161 -5.782 -4.975 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.227 -5.941 -5.024 1.00 0.00 C +HETATM 14 C13 UNL 1 2.005 -6.998 -5.040 1.00 0.00 C +HETATM 15 O2 UNL 1 1.597 -8.147 -5.090 1.00 0.00 O +HETATM 16 O3 UNL 1 3.323 -6.719 -5.041 1.00 0.00 O +HETATM 17 O4 UNL 1 1.335 -2.099 -4.568 1.00 0.00 O +HETATM 18 C14 UNL 1 2.400 -1.937 -3.708 1.00 0.00 C +HETATM 19 C15 UNL 1 3.535 -1.305 -4.213 1.00 0.00 C +HETATM 20 C16 UNL 1 4.663 -1.198 -3.408 1.00 0.00 C +HETATM 21 C17 UNL 1 4.661 -1.727 -2.113 1.00 0.00 C +HETATM 22 C18 UNL 1 3.506 -2.354 -1.582 1.00 0.00 C +HETATM 23 C19 UNL 1 2.367 -2.420 -2.391 1.00 0.00 C +HETATM 24 C20 UNL 1 3.616 -3.103 -0.245 1.00 0.00 C +HETATM 25 O5 UNL 1 4.345 -2.408 0.781 1.00 0.00 O +HETATM 26 C21 UNL 1 3.706 -1.403 1.432 1.00 0.00 C +HETATM 27 C22 UNL 1 3.911 -0.088 1.031 1.00 0.00 C +HETATM 28 C23 UNL 1 3.354 0.960 1.770 1.00 0.00 C +HETATM 29 C24 UNL 1 2.677 0.728 2.969 1.00 0.00 C +HETATM 30 C25 UNL 1 2.502 -0.607 3.363 1.00 0.00 C +HETATM 31 C26 UNL 1 3.007 -1.682 2.604 1.00 0.00 C +HETATM 32 C27 UNL 1 2.636 -3.098 2.997 1.00 0.00 C +HETATM 33 C28 UNL 1 1.427 -3.487 2.159 1.00 0.00 C +HETATM 34 C29 UNL 1 1.470 -3.836 0.805 1.00 0.00 C +HETATM 35 O6 UNL 1 2.594 -4.078 0.078 1.00 0.00 O +HETATM 36 C30 UNL 1 0.274 -4.188 0.163 1.00 0.00 C +HETATM 37 C31 UNL 1 -0.967 -4.100 0.811 1.00 0.00 C +HETATM 38 C32 UNL 1 -1.035 -3.739 2.161 1.00 0.00 C +HETATM 39 C33 UNL 1 0.167 -3.421 2.806 1.00 0.00 C +HETATM 40 C34 UNL 1 -2.377 -3.646 2.892 1.00 0.00 C +HETATM 41 C35 UNL 1 -3.005 -2.284 2.600 1.00 0.00 C +HETATM 42 C36 UNL 1 -2.764 -1.148 3.396 1.00 0.00 C +HETATM 43 C37 UNL 1 -3.301 0.110 3.070 1.00 0.00 C +HETATM 44 C38 UNL 1 -4.066 0.216 1.900 1.00 0.00 C +HETATM 45 C39 UNL 1 -4.349 -0.895 1.117 1.00 0.00 C +HETATM 46 C40 UNL 1 -3.785 -2.123 1.449 1.00 0.00 C +HETATM 47 O7 UNL 1 -4.008 -3.178 0.608 1.00 0.00 O +HETATM 48 C41 UNL 1 -2.893 -3.347 -0.293 1.00 0.00 C +HETATM 49 O8 UNL 1 -2.080 -4.473 0.100 1.00 0.00 O +HETATM 50 O9 UNL 1 -4.556 1.424 1.481 1.00 0.00 O +HETATM 51 C42 UNL 1 -3.537 2.191 0.807 1.00 0.00 C +HETATM 52 C43 UNL 1 -4.150 2.817 -0.452 1.00 0.00 C +HETATM 53 C44 UNL 1 -5.191 2.172 -1.146 1.00 0.00 C +HETATM 54 C45 UNL 1 -5.707 2.707 -2.331 1.00 0.00 C +HETATM 55 C46 UNL 1 -5.214 3.905 -2.838 1.00 0.00 C +HETATM 56 C47 UNL 1 -4.160 4.546 -2.185 1.00 0.00 C +HETATM 57 C48 UNL 1 -3.639 4.010 -0.997 1.00 0.00 C +HETATM 58 O10 UNL 1 -3.738 5.734 -2.745 1.00 0.00 O +HETATM 59 C49 UNL 1 -2.418 6.079 -2.573 1.00 0.00 C +HETATM 60 C50 UNL 1 -1.394 5.324 -3.146 1.00 0.00 C +HETATM 61 C51 UNL 1 -0.070 5.715 -2.953 1.00 0.00 C +HETATM 62 C52 UNL 1 0.231 6.879 -2.236 1.00 0.00 C +HETATM 63 C53 UNL 1 -0.804 7.649 -1.692 1.00 0.00 C +HETATM 64 C54 UNL 1 -2.134 7.248 -1.865 1.00 0.00 C +HETATM 65 C55 UNL 1 -0.445 8.878 -0.950 1.00 0.00 C +HETATM 66 O11 UNL 1 0.682 9.282 -0.734 1.00 0.00 O +HETATM 67 O12 UNL 1 -1.527 9.556 -0.518 1.00 0.00 O +HETATM 68 O13 UNL 1 0.915 4.957 -3.545 1.00 0.00 O +HETATM 69 C56 UNL 1 1.900 4.464 -2.718 1.00 0.00 C +HETATM 70 C57 UNL 1 1.616 3.866 -1.483 1.00 0.00 C +HETATM 71 C58 UNL 1 2.648 3.350 -0.677 1.00 0.00 C +HETATM 72 C59 UNL 1 3.964 3.425 -1.157 1.00 0.00 C +HETATM 73 C60 UNL 1 4.229 3.960 -2.422 1.00 0.00 C +HETATM 74 C61 UNL 1 3.206 4.502 -3.195 1.00 0.00 C +HETATM 75 O14 UNL 1 5.508 4.010 -2.922 1.00 0.00 O +HETATM 76 C62 UNL 1 6.182 2.812 -3.068 1.00 0.00 C +HETATM 77 C63 UNL 1 7.574 2.887 -2.966 1.00 0.00 C +HETATM 78 C64 UNL 1 8.353 1.742 -3.169 1.00 0.00 C +HETATM 79 C65 UNL 1 7.731 0.528 -3.475 1.00 0.00 C +HETATM 80 C66 UNL 1 6.339 0.452 -3.573 1.00 0.00 C +HETATM 81 C67 UNL 1 5.560 1.595 -3.385 1.00 0.00 C +HETATM 82 O15 UNL 1 5.829 -0.758 -3.984 1.00 0.00 O +HETATM 83 C68 UNL 1 9.832 1.774 -3.097 1.00 0.00 C +HETATM 84 O16 UNL 1 10.573 0.823 -3.267 1.00 0.00 O +HETATM 85 O17 UNL 1 10.316 2.999 -2.830 1.00 0.00 O +HETATM 86 C69 UNL 1 2.302 2.677 0.650 1.00 0.00 C +HETATM 87 O18 UNL 1 3.514 2.225 1.283 1.00 0.00 O +HETATM 88 O19 UNL 1 1.633 3.657 1.470 1.00 0.00 O +HETATM 89 C70 UNL 1 0.570 3.113 2.140 1.00 0.00 C +HETATM 90 C71 UNL 1 0.715 2.258 3.242 1.00 0.00 C +HETATM 91 C72 UNL 1 2.067 1.834 3.819 1.00 0.00 C +HETATM 92 C73 UNL 1 3.029 3.004 4.147 1.00 0.00 C +HETATM 93 C74 UNL 1 2.600 3.791 5.392 1.00 0.00 C +HETATM 94 C75 UNL 1 3.396 3.393 6.608 1.00 0.00 C +HETATM 95 O20 UNL 1 4.161 2.454 6.716 1.00 0.00 O +HETATM 96 O21 UNL 1 3.219 4.249 7.637 1.00 0.00 O +HETATM 97 C76 UNL 1 -0.456 1.713 3.807 1.00 0.00 C +HETATM 98 C77 UNL 1 -1.739 2.023 3.321 1.00 0.00 C +HETATM 99 C78 UNL 1 -2.995 1.366 3.891 1.00 0.00 C +HETATM 100 C79 UNL 1 -2.998 1.114 5.425 1.00 0.00 C +HETATM 101 C80 UNL 1 -2.871 2.389 6.269 1.00 0.00 C +HETATM 102 C81 UNL 1 -4.038 3.325 6.105 1.00 0.00 C +HETATM 103 O22 UNL 1 -5.159 3.049 5.705 1.00 0.00 O +HETATM 104 O23 UNL 1 -3.735 4.580 6.488 1.00 0.00 O +HETATM 105 C82 UNL 1 -1.830 2.898 2.227 1.00 0.00 C +HETATM 106 C83 UNL 1 -0.692 3.476 1.673 1.00 0.00 C +HETATM 107 O24 UNL 1 -3.039 3.236 1.672 1.00 0.00 O +HETATM 108 O25 UNL 1 -6.775 2.092 -2.946 1.00 0.00 O +HETATM 109 C84 UNL 1 -6.429 1.063 -3.792 1.00 0.00 C +HETATM 110 C85 UNL 1 -6.046 1.341 -5.106 1.00 0.00 C +HETATM 111 C86 UNL 1 -5.787 0.278 -5.973 1.00 0.00 C +HETATM 112 C87 UNL 1 -5.891 -1.048 -5.547 1.00 0.00 C +HETATM 113 C88 UNL 1 -6.246 -1.307 -4.223 1.00 0.00 C +HETATM 114 C89 UNL 1 -6.554 -0.259 -3.352 1.00 0.00 C +HETATM 115 O26 UNL 1 -6.343 -2.610 -3.780 1.00 0.00 O +HETATM 116 C90 UNL 1 -5.326 0.552 -7.338 1.00 0.00 C +HETATM 117 O27 UNL 1 -4.205 0.902 -7.641 1.00 0.00 O +HETATM 118 O28 UNL 1 -6.299 0.300 -8.224 1.00 0.00 O +HETATM 119 C91 UNL 1 -2.311 -4.006 4.397 1.00 0.00 C +HETATM 120 C92 UNL 1 -3.698 -4.236 5.005 1.00 0.00 C +HETATM 121 C93 UNL 1 -3.706 -3.895 6.464 1.00 0.00 C +HETATM 122 O29 UNL 1 -4.306 -2.968 6.984 1.00 0.00 O +HETATM 123 O30 UNL 1 -2.938 -4.710 7.204 1.00 0.00 O +HETATM 124 C94 UNL 1 3.777 -4.130 3.063 1.00 0.00 C +HETATM 125 C95 UNL 1 3.364 -5.398 3.819 1.00 0.00 C +HETATM 126 C96 UNL 1 4.545 -6.299 4.062 1.00 0.00 C +HETATM 127 O31 UNL 1 5.693 -6.135 3.693 1.00 0.00 O +HETATM 128 O32 UNL 1 4.209 -7.371 4.812 1.00 0.00 O +HETATM 129 H1 UNL 1 -1.754 -4.728 -2.373 1.00 0.00 H +HETATM 130 H2 UNL 1 -5.308 -2.494 -1.398 1.00 0.00 H +HETATM 131 H3 UNL 1 -4.745 -4.004 -5.374 1.00 0.00 H +HETATM 132 H4 UNL 1 -1.150 -2.663 -4.808 1.00 0.00 H +HETATM 133 H5 UNL 1 2.793 -4.375 -4.804 1.00 0.00 H +HETATM 134 H6 UNL 1 -0.668 -6.932 -5.112 1.00 0.00 H +HETATM 135 H7 UNL 1 3.750 -7.601 -5.091 1.00 0.00 H +HETATM 136 H8 UNL 1 3.558 -0.952 -5.241 1.00 0.00 H +HETATM 137 H9 UNL 1 5.583 -1.711 -1.536 1.00 0.00 H +HETATM 138 H10 UNL 1 1.468 -2.910 -2.037 1.00 0.00 H +HETATM 139 H11 UNL 1 4.392 -3.825 -0.534 1.00 0.00 H +HETATM 140 H12 UNL 1 4.495 0.134 0.144 1.00 0.00 H +HETATM 141 H13 UNL 1 1.936 -0.822 4.269 1.00 0.00 H +HETATM 142 H14 UNL 1 2.302 -3.029 4.043 1.00 0.00 H +HETATM 143 H15 UNL 1 0.304 -4.556 -0.858 1.00 0.00 H +HETATM 144 H16 UNL 1 0.141 -3.107 3.847 1.00 0.00 H +HETATM 145 H17 UNL 1 -3.027 -4.430 2.469 1.00 0.00 H +HETATM 146 H18 UNL 1 -2.121 -1.236 4.265 1.00 0.00 H +HETATM 147 H19 UNL 1 -4.972 -0.799 0.237 1.00 0.00 H +HETATM 148 H20 UNL 1 -2.283 -2.431 -0.381 1.00 0.00 H +HETATM 149 H21 UNL 1 -2.719 1.551 0.435 1.00 0.00 H +HETATM 150 H22 UNL 1 -5.630 1.259 -0.758 1.00 0.00 H +HETATM 151 H23 UNL 1 -5.645 4.341 -3.733 1.00 0.00 H +HETATM 152 H24 UNL 1 -2.845 4.536 -0.475 1.00 0.00 H +HETATM 153 H25 UNL 1 -1.622 4.440 -3.735 1.00 0.00 H +HETATM 154 H26 UNL 1 1.268 7.193 -2.119 1.00 0.00 H +HETATM 155 H27 UNL 1 -2.953 7.835 -1.456 1.00 0.00 H +HETATM 156 H28 UNL 1 -1.149 10.346 -0.078 1.00 0.00 H +HETATM 157 H29 UNL 1 0.587 3.789 -1.146 1.00 0.00 H +HETATM 158 H30 UNL 1 4.796 3.051 -0.562 1.00 0.00 H +HETATM 159 H31 UNL 1 3.424 4.937 -4.164 1.00 0.00 H +HETATM 160 H32 UNL 1 8.040 3.845 -2.742 1.00 0.00 H +HETATM 161 H33 UNL 1 8.330 -0.364 -3.660 1.00 0.00 H +HETATM 162 H34 UNL 1 4.484 1.550 -3.531 1.00 0.00 H +HETATM 163 H35 UNL 1 11.289 2.875 -2.831 1.00 0.00 H +HETATM 164 H36 UNL 1 1.638 1.835 0.388 1.00 0.00 H +HETATM 165 H37 UNL 1 1.866 1.376 4.800 1.00 0.00 H +HETATM 166 H38 UNL 1 3.106 3.714 3.318 1.00 0.00 H +HETATM 167 H39 UNL 1 4.047 2.609 4.281 1.00 0.00 H +HETATM 168 H40 UNL 1 1.540 3.663 5.619 1.00 0.00 H +HETATM 169 H41 UNL 1 2.784 4.855 5.210 1.00 0.00 H +HETATM 170 H42 UNL 1 3.849 3.933 8.314 1.00 0.00 H +HETATM 171 H43 UNL 1 -0.351 1.015 4.634 1.00 0.00 H +HETATM 172 H44 UNL 1 -3.831 2.060 3.735 1.00 0.00 H +HETATM 173 H45 UNL 1 -2.189 0.435 5.721 1.00 0.00 H +HETATM 174 H46 UNL 1 -3.931 0.602 5.697 1.00 0.00 H +HETATM 175 H47 UNL 1 -1.950 2.922 6.015 1.00 0.00 H +HETATM 176 H48 UNL 1 -2.818 2.118 7.328 1.00 0.00 H +HETATM 177 H49 UNL 1 -4.565 5.084 6.334 1.00 0.00 H +HETATM 178 H50 UNL 1 -0.785 4.181 0.855 1.00 0.00 H +HETATM 179 H51 UNL 1 -5.967 2.366 -5.454 1.00 0.00 H +HETATM 180 H52 UNL 1 -5.689 -1.862 -6.236 1.00 0.00 H +HETATM 181 H53 UNL 1 -6.885 -0.467 -2.337 1.00 0.00 H +HETATM 182 H54 UNL 1 -5.885 0.463 -9.095 1.00 0.00 H +HETATM 183 H55 UNL 1 -1.732 -4.932 4.526 1.00 0.00 H +HETATM 184 H56 UNL 1 -1.773 -3.247 4.974 1.00 0.00 H +HETATM 185 H57 UNL 1 -4.012 -5.278 4.876 1.00 0.00 H +HETATM 186 H58 UNL 1 -4.461 -3.617 4.524 1.00 0.00 H +HETATM 187 H59 UNL 1 -3.084 -4.387 8.116 1.00 0.00 H +HETATM 188 H60 UNL 1 4.637 -3.674 3.569 1.00 0.00 H +HETATM 189 H61 UNL 1 4.135 -4.433 2.078 1.00 0.00 H +HETATM 190 H62 UNL 1 2.942 -5.130 4.797 1.00 0.00 H +HETATM 191 H63 UNL 1 2.617 -5.956 3.249 1.00 0.00 H +HETATM 192 H64 UNL 1 5.051 -7.861 4.914 1.00 0.00 H +CONECT 1 2 2 6 129 +CONECT 2 3 48 +CONECT 3 4 4 130 +CONECT 4 5 115 +CONECT 5 6 6 131 +CONECT 6 7 +CONECT 7 8 +CONECT 8 9 13 13 +CONECT 9 10 10 132 +CONECT 10 11 17 +CONECT 11 12 12 133 +CONECT 12 13 14 +CONECT 13 134 +CONECT 14 15 15 16 +CONECT 16 135 +CONECT 17 18 +CONECT 18 19 23 23 +CONECT 19 20 20 136 +CONECT 20 21 82 +CONECT 21 22 22 137 +CONECT 22 23 24 +CONECT 23 138 +CONECT 24 25 35 139 +CONECT 25 26 +CONECT 26 27 27 31 +CONECT 27 28 140 +CONECT 28 29 29 87 +CONECT 29 30 91 +CONECT 30 31 31 141 +CONECT 31 32 +CONECT 32 33 124 142 +CONECT 33 34 39 39 +CONECT 34 35 36 36 +CONECT 36 37 143 +CONECT 37 38 38 49 +CONECT 38 39 40 +CONECT 39 144 +CONECT 40 41 119 145 +CONECT 41 42 42 46 +CONECT 42 43 146 +CONECT 43 44 44 99 +CONECT 44 45 50 +CONECT 45 46 46 147 +CONECT 46 47 +CONECT 47 48 +CONECT 48 49 148 +CONECT 50 51 +CONECT 51 52 107 149 +CONECT 52 53 57 57 +CONECT 53 54 54 150 +CONECT 54 55 108 +CONECT 55 56 56 151 +CONECT 56 57 58 +CONECT 57 152 +CONECT 58 59 +CONECT 59 60 64 64 +CONECT 60 61 61 153 +CONECT 61 62 68 +CONECT 62 63 63 154 +CONECT 63 64 65 +CONECT 64 155 +CONECT 65 66 66 67 +CONECT 67 156 +CONECT 68 69 +CONECT 69 70 70 74 +CONECT 70 71 157 +CONECT 71 72 72 86 +CONECT 72 73 158 +CONECT 73 74 74 75 +CONECT 74 159 +CONECT 75 76 +CONECT 76 77 77 81 +CONECT 77 78 160 +CONECT 78 79 79 83 +CONECT 79 80 161 +CONECT 80 81 81 82 +CONECT 81 162 +CONECT 83 84 84 85 +CONECT 85 163 +CONECT 86 87 88 164 +CONECT 88 89 +CONECT 89 90 106 106 +CONECT 90 91 97 97 +CONECT 91 92 165 +CONECT 92 93 166 167 +CONECT 93 94 168 169 +CONECT 94 95 95 96 +CONECT 96 170 +CONECT 97 98 171 +CONECT 98 99 105 105 +CONECT 99 100 172 +CONECT 100 101 173 174 +CONECT 101 102 175 176 +CONECT 102 103 103 104 +CONECT 104 177 +CONECT 105 106 107 +CONECT 106 178 +CONECT 108 109 +CONECT 109 110 110 114 +CONECT 110 111 179 +CONECT 111 112 112 116 +CONECT 112 113 180 +CONECT 113 114 114 115 +CONECT 114 181 +CONECT 116 117 117 118 +CONECT 118 182 +CONECT 119 120 183 184 +CONECT 120 121 185 186 +CONECT 121 122 122 123 +CONECT 123 187 +CONECT 124 125 188 189 +CONECT 125 126 190 191 +CONECT 126 127 127 128 +CONECT 128 192 +END diff --git a/structures_3d/QRBHFBLGTROTMF-UHFFFAOYSA-N.sdf b/structures_3d/QRBHFBLGTROTMF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b1ce34b053ae2b534372537aef4dda24efd35d14 --- /dev/null +++ b/structures_3d/QRBHFBLGTROTMF-UHFFFAOYSA-N.sdf @@ -0,0 +1,409 @@ + + RDKit 3D + +192212 0 0 0 0 0 0 0 0999 V2000 + -2.7061 -4.2847 -2.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4571 -3.5892 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6846 -3.0334 -2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1322 -3.1649 -3.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3873 -3.8799 -4.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1542 -4.4043 -3.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4175 -5.0383 -4.9614 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0549 -4.8211 -4.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5090 -3.5378 -4.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8724 -3.3858 -4.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7134 -4.5008 -4.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1608 -5.7817 -4.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2268 -5.9413 -5.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0049 -6.9980 -5.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5965 -8.1465 -5.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3234 -6.7187 -5.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3349 -2.0992 -4.5676 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3996 -1.9373 -3.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5348 -1.3051 -4.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6627 -1.1980 -3.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6606 -1.7275 -2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5064 -2.3538 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3665 -2.4196 -2.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6163 -3.1027 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3447 -2.4080 0.7814 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7063 -1.4035 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9108 -0.0875 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3536 0.9596 1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6769 0.7275 2.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5016 -0.6075 3.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0072 -1.6818 2.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6361 -3.0982 2.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4266 -3.4873 2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4698 -3.8357 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5936 -4.0781 0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2741 -4.1884 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9669 -4.0995 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0352 -3.7385 2.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1674 -3.4211 2.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3771 -3.6463 2.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0047 -2.2837 2.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7640 -1.1477 3.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3013 0.1097 3.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0655 0.2163 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3493 -0.8950 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7854 -2.1227 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0080 -3.1779 0.6083 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8931 -3.3469 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0804 -4.4734 0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5563 1.4242 1.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5368 2.1908 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1499 2.8172 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1913 2.1722 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7067 2.7067 -2.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2145 3.9053 -2.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1604 4.5458 -2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6393 4.0102 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7381 5.7337 -2.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4176 6.0795 -2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3940 5.3237 -3.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0700 5.7149 -2.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2309 6.8786 -2.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8045 7.6487 -1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1338 7.2484 -1.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4453 8.8781 -0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6821 9.2819 -0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5268 9.5555 -0.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9151 4.9570 -3.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8996 4.4635 -2.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6164 3.8663 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6477 3.3500 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9645 3.4250 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2294 3.9604 -2.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2061 4.5016 -3.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5075 4.0096 -2.9217 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1821 2.8123 -3.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5740 2.8874 -2.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3531 1.7424 -3.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7310 0.5282 -3.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3392 0.4517 -3.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5604 1.5950 -3.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8287 -0.7582 -3.9842 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8322 1.7745 -3.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5732 0.8231 -3.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3158 2.9988 -2.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3024 2.6775 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5138 2.2255 1.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6335 3.6569 1.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5696 3.1134 2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7155 2.2582 3.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0666 1.8344 3.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0290 3.0041 4.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6001 3.7908 5.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3956 3.3931 6.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1611 2.4540 6.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2194 4.2495 7.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4556 1.7134 3.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7390 2.0233 3.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9949 1.3662 3.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9982 1.1135 5.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8711 2.3894 6.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0383 3.3255 6.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1587 3.0486 5.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7353 4.5800 6.4876 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8300 2.8979 2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6925 3.4756 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0389 3.2360 1.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7754 2.0919 -2.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4290 1.0626 -3.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0461 1.3413 -5.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7867 0.2782 -5.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8906 -1.0481 -5.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2456 -1.3069 -4.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5544 -0.2593 -3.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3433 -2.6103 -3.7803 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3259 0.5518 -7.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2047 0.9022 -7.6412 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2990 0.3004 -8.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3109 -4.0061 4.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6978 -4.2361 5.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7061 -3.8947 6.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3061 -2.9679 6.9842 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9383 -4.7104 7.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7767 -4.1302 3.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3644 -5.3983 3.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5446 -6.2994 4.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6931 -6.1350 3.6934 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2092 -7.3710 4.8121 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7541 -4.7282 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3081 -2.4941 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7451 -4.0041 -5.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1505 -2.6632 -4.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7935 -4.3752 -4.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6680 -6.9322 -5.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7499 -7.6011 -5.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5581 -0.9521 -5.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5832 -1.7112 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4677 -2.9095 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3924 -3.8249 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4952 0.1337 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9360 -0.8223 4.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3021 -3.0289 4.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3038 -4.5560 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1407 -3.1070 3.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0269 -4.4300 2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1206 -1.2355 4.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9723 -0.7985 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2826 -2.4313 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7186 1.5512 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6299 1.2588 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6449 4.3414 -3.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8447 4.5359 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6219 4.4401 -3.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2678 7.1929 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9532 7.8351 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1490 10.3464 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5872 3.7892 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7957 3.0511 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4240 4.9371 -4.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0397 3.8446 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3298 -0.3642 -3.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4843 1.5497 -3.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2892 2.8753 -2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6376 1.8352 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8657 1.3762 4.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1063 3.7136 3.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0466 2.6094 4.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5397 3.6634 5.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7836 4.8548 5.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8487 3.9328 8.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3515 1.0146 4.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8307 2.0605 3.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1889 0.4350 5.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9307 0.6022 5.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9502 2.9224 6.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8184 2.1183 7.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5649 5.0835 6.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7848 4.1806 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9666 2.3659 -5.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6891 -1.8616 -6.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8847 -0.4667 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8849 0.4630 -9.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7323 -4.9318 4.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7730 -3.2472 4.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0116 -5.2780 4.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4613 -3.6174 4.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0844 -4.3869 8.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6372 -3.6741 3.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1354 -4.4329 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9422 -5.1298 4.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6170 -5.9563 3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0512 -7.8610 4.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 10 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 22 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 34 36 2 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 38 40 1 0 + 40 41 1 0 + 41 42 2 0 + 42 43 1 0 + 43 44 2 0 + 44 45 1 0 + 45 46 2 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 44 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 2 0 + 54 55 1 0 + 55 56 2 0 + 56 57 1 0 + 56 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 2 0 + 61 62 1 0 + 62 63 2 0 + 63 64 1 0 + 63 65 1 0 + 65 66 2 0 + 65 67 1 0 + 61 68 1 0 + 68 69 1 0 + 69 70 2 0 + 70 71 1 0 + 71 72 2 0 + 72 73 1 0 + 73 74 2 0 + 73 75 1 0 + 75 76 1 0 + 76 77 2 0 + 77 78 1 0 + 78 79 2 0 + 79 80 1 0 + 80 81 2 0 + 80 82 1 0 + 78 83 1 0 + 83 84 2 0 + 83 85 1 0 + 71 86 1 0 + 86 87 1 0 + 86 88 1 0 + 88 89 1 0 + 89 90 1 0 + 90 91 1 0 + 91 92 1 0 + 92 93 1 0 + 93 94 1 0 + 94 95 2 0 + 94 96 1 0 + 90 97 2 0 + 97 98 1 0 + 98 99 1 0 + 99100 1 0 +100101 1 0 +101102 1 0 +102103 2 0 +102104 1 0 + 98105 2 0 +105106 1 0 +105107 1 0 + 54108 1 0 +108109 1 0 +109110 2 0 +110111 1 0 +111112 2 0 +112113 1 0 +113114 2 0 +113115 1 0 +111116 1 0 +116117 2 0 +116118 1 0 + 40119 1 0 +119120 1 0 +120121 1 0 +121122 2 0 +121123 1 0 + 32124 1 0 +124125 1 0 +125126 1 0 +126127 2 0 +126128 1 0 + 6 1 1 0 + 91 29 1 0 +114109 1 0 + 48 2 1 0 +107 51 1 0 +115 4 1 0 + 13 8 2 0 + 39 33 2 0 + 46 41 1 0 + 57 52 2 0 + 64 59 2 0 + 74 69 1 0 + 81 76 1 0 +106 89 2 0 + 23 18 2 0 + 49 37 1 0 + 82 20 1 0 + 35 24 1 0 + 99 43 1 0 + 31 26 1 0 + 87 28 1 0 + 1129 1 0 + 3130 1 0 + 5131 1 0 + 9132 1 0 + 11133 1 0 + 13134 1 0 + 16135 1 0 + 19136 1 0 + 21137 1 0 + 23138 1 0 + 24139 1 0 + 27140 1 0 + 30141 1 0 + 32142 1 0 + 36143 1 0 + 39144 1 0 + 40145 1 0 + 42146 1 0 + 45147 1 0 + 48148 1 0 + 51149 1 0 + 53150 1 0 + 55151 1 0 + 57152 1 0 + 60153 1 0 + 62154 1 0 + 64155 1 0 + 67156 1 0 + 70157 1 0 + 72158 1 0 + 74159 1 0 + 77160 1 0 + 79161 1 0 + 81162 1 0 + 85163 1 0 + 86164 1 0 + 91165 1 0 + 92166 1 0 + 92167 1 0 + 93168 1 0 + 93169 1 0 + 96170 1 0 + 97171 1 0 + 99172 1 0 +100173 1 0 +100174 1 0 +101175 1 0 +101176 1 0 +104177 1 0 +106178 1 0 +110179 1 0 +112180 1 0 +114181 1 0 +118182 1 0 +119183 1 0 +119184 1 0 +120185 1 0 +120186 1 0 +123187 1 0 +124188 1 0 +124189 1 0 +125190 1 0 +125191 1 0 +128192 1 0 +M END diff --git a/structures_3d/QRBHFBLGTROTMF-UHFFFAOYSA-N.xyz b/structures_3d/QRBHFBLGTROTMF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7eb4ba75d248e3c4bfbebc6de509d5a4578a3002 --- /dev/null +++ b/structures_3d/QRBHFBLGTROTMF-UHFFFAOYSA-N.xyz @@ -0,0 +1,194 @@ +192 + +C -2.706140 -4.284702 -2.656390 +C -3.457060 -3.589210 -1.696559 +C -4.684640 -3.033444 -2.104025 +C -5.132162 -3.164936 -3.422964 +C -4.387272 -3.879945 -4.357472 +C -3.154231 -4.404256 -3.980692 +O -2.417514 -5.038335 -4.961365 +C -1.054882 -4.821055 -4.943272 +C -0.509013 -3.537780 -4.844761 +C 0.872358 -3.385835 -4.744562 +C 1.713356 -4.500843 -4.841433 +C 1.160792 -5.781667 -4.975353 +C -0.226821 -5.941290 -5.024411 +C 2.004909 -6.997970 -5.040245 +O 1.596524 -8.146514 -5.089785 +O 3.323390 -6.718662 -5.040760 +O 1.334886 -2.099209 -4.567563 +C 2.399552 -1.937338 -3.707879 +C 3.534768 -1.305146 -4.212826 +C 4.662670 -1.198040 -3.408491 +C 4.660605 -1.727498 -2.112723 +C 3.506403 -2.353775 -1.582401 +C 2.366536 -2.419636 -2.391182 +C 3.616341 -3.102690 -0.244810 +O 4.344730 -2.407963 0.781412 +C 3.706306 -1.403462 1.432040 +C 3.910752 -0.087543 1.030578 +C 3.353634 0.959620 1.769857 +C 2.676921 0.727510 2.968748 +C 2.501592 -0.607477 3.363332 +C 3.007189 -1.681795 2.603970 +C 2.636134 -3.098247 2.997098 +C 1.426632 -3.487322 2.158865 +C 1.469844 -3.835683 0.805299 +O 2.593613 -4.078132 0.078378 +C 0.274085 -4.188403 0.162834 +C -0.966910 -4.099548 0.811185 +C -1.035241 -3.738547 2.160817 +C 0.167370 -3.421136 2.805789 +C -2.377132 -3.646323 2.891548 +C -3.004678 -2.283727 2.600387 +C -2.763994 -1.147730 3.395582 +C -3.301341 0.109737 3.070444 +C -4.065519 0.216264 1.899955 +C -4.349282 -0.894980 1.117038 +C -3.785424 -2.122655 1.448700 +O -4.008049 -3.177880 0.608305 +C -2.893114 -3.346949 -0.293343 +O -2.080431 -4.473438 0.099765 +O -4.556266 1.424245 1.481422 +C -3.536842 2.190769 0.806885 +C -4.149948 2.817233 -0.451506 +C -5.191324 2.172166 -1.145695 +C -5.706715 2.706654 -2.330897 +C -5.214493 3.905319 -2.837945 +C -4.160351 4.545804 -2.184534 +C -3.639327 4.010165 -0.997345 +O -3.738132 5.733687 -2.744851 +C -2.417623 6.079494 -2.573248 +C -1.394023 5.323732 -3.146229 +C -0.070013 5.714866 -2.952836 +C 0.230946 6.878572 -2.236346 +C -0.804452 7.648740 -1.692203 +C -2.133850 7.248393 -1.864911 +C -0.445337 8.878077 -0.949510 +O 0.682088 9.281925 -0.734034 +O -1.526827 9.555534 -0.518305 +O 0.915135 4.957035 -3.544715 +C 1.899648 4.463508 -2.717758 +C 1.616387 3.866286 -1.483212 +C 2.647740 3.349974 -0.676979 +C 3.964459 3.424954 -1.157052 +C 4.229416 3.960431 -2.422226 +C 3.206080 4.501552 -3.194955 +O 5.507528 4.009560 -2.921694 +C 6.182056 2.812312 -3.067962 +C 7.574013 2.887425 -2.966028 +C 8.353071 1.742382 -3.169090 +C 7.731046 0.528156 -3.474845 +C 6.339246 0.451744 -3.573142 +C 5.560426 1.594996 -3.385305 +O 5.828734 -0.758186 -3.984222 +C 9.832186 1.774467 -3.097373 +O 10.573175 0.823146 -3.266609 +O 10.315823 2.998834 -2.830246 +C 2.302446 2.677475 0.649703 +O 3.513832 2.225497 1.282912 +O 1.633459 3.656892 1.469700 +C 0.569601 3.113439 2.139941 +C 0.715488 2.258194 3.241936 +C 2.066615 1.834353 3.819234 +C 3.028999 3.004104 4.146893 +C 2.600052 3.790797 5.391614 +C 3.395625 3.393108 6.608012 +O 4.161063 2.454009 6.715981 +O 3.219405 4.249451 7.636507 +C -0.455612 1.713438 3.807489 +C -1.738998 2.023267 3.321466 +C -2.994863 1.366194 3.890778 +C -2.998178 1.113520 5.424861 +C -2.871053 2.389390 6.268662 +C -4.038276 3.325492 6.104980 +O -5.158740 3.048553 5.704805 +O -3.735317 4.579965 6.487629 +C -1.829954 2.897873 2.227310 +C -0.692452 3.475563 1.672736 +O -3.038935 3.235997 1.671514 +O -6.775350 2.091859 -2.946015 +C -6.428971 1.062604 -3.792087 +C -6.046078 1.341336 -5.105578 +C -5.786677 0.278247 -5.972803 +C -5.890592 -1.048066 -5.546648 +C -6.245550 -1.306891 -4.222987 +C -6.554404 -0.259297 -3.351972 +O -6.343294 -2.610318 -3.780268 +C -5.325867 0.551825 -7.337504 +O -4.204744 0.902243 -7.641240 +O -6.298954 0.300395 -8.224446 +C -2.310888 -4.006134 4.397155 +C -3.697812 -4.236137 5.005059 +C -3.706127 -3.894704 6.464388 +O -4.306093 -2.967943 6.984183 +O -2.938263 -4.710415 7.204281 +C 3.776711 -4.130229 3.062841 +C 3.364427 -5.398274 3.819329 +C 4.544640 -6.299364 4.061695 +O 5.693085 -6.134963 3.693406 +O 4.209169 -7.370955 4.812082 +H -1.754113 -4.728238 -2.372706 +H -5.308132 -2.494055 -1.398418 +H -4.745056 -4.004118 -5.374031 +H -1.150489 -2.663221 -4.807513 +H 2.793455 -4.375243 -4.804027 +H -0.668027 -6.932176 -5.111747 +H 3.749900 -7.601130 -5.091154 +H 3.558097 -0.952141 -5.241048 +H 5.583213 -1.711164 -1.536107 +H 1.467688 -2.909537 -2.037192 +H 4.392378 -3.824852 -0.533585 +H 4.495153 0.133717 0.143863 +H 1.936001 -0.822262 4.268538 +H 2.302104 -3.028909 4.042563 +H 0.303793 -4.556038 -0.857768 +H 0.140657 -3.107035 3.847391 +H -3.026879 -4.430018 2.468598 +H -2.120572 -1.235517 4.264702 +H -4.972303 -0.798543 0.237454 +H -2.282623 -2.431294 -0.381203 +H -2.718563 1.551199 0.434809 +H -5.629893 1.258750 -0.757679 +H -5.644940 4.341382 -3.732952 +H -2.844736 4.535882 -0.474841 +H -1.621874 4.440117 -3.735169 +H 1.267805 7.192863 -2.118504 +H -2.953210 7.835105 -1.455982 +H -1.148955 10.346379 -0.077917 +H 0.587181 3.789222 -1.145738 +H 4.795690 3.051059 -0.561592 +H 3.423991 4.937052 -4.164364 +H 8.039718 3.844603 -2.742499 +H 8.329794 -0.364160 -3.660472 +H 4.484264 1.549682 -3.531285 +H 11.289245 2.875287 -2.831356 +H 1.637587 1.835228 0.388320 +H 1.865749 1.376230 4.799765 +H 3.106267 3.713572 3.317839 +H 4.046556 2.609420 4.280932 +H 1.539664 3.663405 5.619185 +H 2.783619 4.854794 5.210033 +H 3.848666 3.932807 8.314491 +H -0.351485 1.014583 4.634170 +H -3.830712 2.060483 3.735061 +H -2.188885 0.435011 5.720844 +H -3.930718 0.602191 5.697205 +H -1.950235 2.922365 6.014971 +H -2.818426 2.118270 7.328275 +H -4.564869 5.083506 6.333546 +H -0.784798 4.180613 0.854733 +H -5.966605 2.365890 -5.453762 +H -5.689092 -1.861646 -6.236242 +H -6.884695 -0.466730 -2.337367 +H -5.884942 0.462983 -9.095201 +H -1.732340 -4.931844 4.526294 +H -1.773037 -3.247167 4.974450 +H -4.011617 -5.278023 4.875798 +H -4.461295 -3.617361 4.523770 +H -3.084402 -4.386885 8.116123 +H 4.637209 -3.674149 3.568937 +H 4.135381 -4.432897 2.078380 +H 2.942221 -5.129759 4.796621 +H 2.616985 -5.956288 3.248744 +H 5.051193 -7.861010 4.914324 diff --git a/structures_3d/QRUDEWIWKLJBPS-UHFFFAOYSA-N.pdb b/structures_3d/QRUDEWIWKLJBPS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3895cc009fdbf788efd87c10119541afc5aba8ad --- /dev/null +++ b/structures_3d/QRUDEWIWKLJBPS-UHFFFAOYSA-N.pdb @@ -0,0 +1,24 @@ +HETATM 1 N1 UNL 1 -2.172 0.304 -0.114 1.00 0.00 N +HETATM 2 N2 UNL 1 -2.637 -0.956 -0.100 1.00 0.00 N +HETATM 3 N3 UNL 1 -1.587 -1.766 -0.025 1.00 0.00 N +HETATM 4 C1 UNL 1 -0.456 -0.994 0.007 1.00 0.00 C +HETATM 5 C2 UNL 1 -0.808 0.348 -0.049 1.00 0.00 C +HETATM 6 C3 UNL 1 0.120 1.390 -0.035 1.00 0.00 C +HETATM 7 C4 UNL 1 1.468 1.020 0.041 1.00 0.00 C +HETATM 8 C5 UNL 1 1.854 -0.323 0.099 1.00 0.00 C +HETATM 9 C6 UNL 1 0.898 -1.348 0.083 1.00 0.00 C +HETATM 10 H1 UNL 1 -2.834 1.067 -0.169 1.00 0.00 H +HETATM 11 H2 UNL 1 -0.178 2.432 -0.080 1.00 0.00 H +HETATM 12 H3 UNL 1 2.233 1.794 0.055 1.00 0.00 H +HETATM 13 H4 UNL 1 2.910 -0.579 0.158 1.00 0.00 H +HETATM 14 H5 UNL 1 1.191 -2.391 0.128 1.00 0.00 H +CONECT 1 2 5 10 +CONECT 2 3 3 +CONECT 3 4 +CONECT 4 5 9 9 +CONECT 5 6 6 +CONECT 6 7 11 +CONECT 7 8 8 12 +CONECT 8 9 13 +CONECT 9 14 +END diff --git a/structures_3d/QRUDEWIWKLJBPS-UHFFFAOYSA-N.sdf b/structures_3d/QRUDEWIWKLJBPS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e577dfd6cc7d6ccf3cc412d25a5c2c7115779614 --- /dev/null +++ b/structures_3d/QRUDEWIWKLJBPS-UHFFFAOYSA-N.sdf @@ -0,0 +1,34 @@ + + RDKit 3D + + 14 15 0 0 0 0 0 0 0 0999 V2000 + -2.1720 0.3042 -0.1142 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6370 -0.9558 -0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5874 -1.7655 -0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4560 -0.9942 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8081 0.3477 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1197 1.3902 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4682 1.0201 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8537 -0.3231 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8978 -1.3479 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8344 1.0674 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1784 2.4319 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2334 1.7945 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9096 -0.5786 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1906 -2.3910 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 5 1 1 0 + 9 4 2 0 + 1 10 1 0 + 6 11 1 0 + 7 12 1 0 + 8 13 1 0 + 9 14 1 0 +M END diff --git a/structures_3d/QRUDEWIWKLJBPS-UHFFFAOYSA-N.xyz b/structures_3d/QRUDEWIWKLJBPS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ac38aecb928ad9c5aa0fd6045430acf37f203bbf --- /dev/null +++ b/structures_3d/QRUDEWIWKLJBPS-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +N -2.171952 0.304203 -0.114210 +N -2.636961 -0.955778 -0.099548 +N -1.587352 -1.765537 -0.024777 +C -0.456050 -0.994162 0.007260 +C -0.808071 0.347664 -0.049413 +C 0.119719 1.390232 -0.035249 +C 1.468227 1.020098 0.041016 +C 1.853750 -0.323102 0.099359 +C 0.897809 -1.347883 0.083302 +H -2.834401 1.067356 -0.168849 +H -0.178387 2.431923 -0.080459 +H 2.233409 1.794498 0.055216 +H 2.909629 -0.578553 0.158059 +H 1.190633 -2.390960 0.128292 diff --git a/structures_3d/QSQMWYAJSIIWJO-UHFFFAOYSA-N.pdb b/structures_3d/QSQMWYAJSIIWJO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..db3cc00a38e6c73b39b7c1e18dab6e3ad236c887 --- /dev/null +++ b/structures_3d/QSQMWYAJSIIWJO-UHFFFAOYSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 O1 UNL 1 -5.679 2.748 -1.543 1.00 0.00 O1- +HETATM 2 N1 UNL 1 -5.735 1.623 -1.030 1.00 0.00 N1+ +HETATM 3 O2 UNL 1 -6.764 0.942 -0.922 1.00 0.00 O +HETATM 4 C1 UNL 1 -4.483 1.045 -0.523 1.00 0.00 C +HETATM 5 C2 UNL 1 -4.489 -0.224 0.066 1.00 0.00 C +HETATM 6 C3 UNL 1 -3.293 -0.769 0.543 1.00 0.00 C +HETATM 7 C4 UNL 1 -2.078 -0.065 0.434 1.00 0.00 C +HETATM 8 C5 UNL 1 -2.097 1.212 -0.149 1.00 0.00 C +HETATM 9 C6 UNL 1 -3.289 1.766 -0.629 1.00 0.00 C +HETATM 10 C7 UNL 1 -0.797 -0.683 0.957 1.00 0.00 C +HETATM 11 N2 UNL 1 0.072 -1.469 -0.049 1.00 0.00 N1+ +HETATM 12 C8 UNL 1 0.862 -0.543 -1.001 1.00 0.00 C +HETATM 13 C9 UNL 1 2.077 0.164 -0.434 1.00 0.00 C +HETATM 14 C10 UNL 1 3.353 -0.414 -0.572 1.00 0.00 C +HETATM 15 C11 UNL 1 4.490 0.215 -0.053 1.00 0.00 C +HETATM 16 C12 UNL 1 4.360 1.441 0.607 1.00 0.00 C +HETATM 17 C13 UNL 1 3.102 2.038 0.742 1.00 0.00 C +HETATM 18 C14 UNL 1 1.970 1.402 0.219 1.00 0.00 C +HETATM 19 N3 UNL 1 5.549 2.104 1.160 1.00 0.00 N1+ +HETATM 20 O3 UNL 1 5.383 3.192 1.727 1.00 0.00 O +HETATM 21 O4 UNL 1 6.636 1.527 1.034 1.00 0.00 O1- +HETATM 22 C15 UNL 1 1.027 -2.359 0.750 1.00 0.00 C +HETATM 23 C16 UNL 1 -0.797 -2.392 -0.906 1.00 0.00 C +HETATM 24 H1 UNL 1 -5.414 -0.791 0.168 1.00 0.00 H +HETATM 25 H2 UNL 1 -3.330 -1.751 1.015 1.00 0.00 H +HETATM 26 H3 UNL 1 -1.194 1.812 -0.228 1.00 0.00 H +HETATM 27 H4 UNL 1 -3.274 2.761 -1.073 1.00 0.00 H +HETATM 28 H5 UNL 1 -0.164 0.079 1.424 1.00 0.00 H +HETATM 29 H6 UNL 1 -1.059 -1.389 1.756 1.00 0.00 H +HETATM 30 H7 UNL 1 0.158 0.180 -1.426 1.00 0.00 H +HETATM 31 H8 UNL 1 1.191 -1.171 -1.840 1.00 0.00 H +HETATM 32 H9 UNL 1 3.487 -1.360 -1.098 1.00 0.00 H +HETATM 33 H10 UNL 1 5.465 -0.256 -0.177 1.00 0.00 H +HETATM 34 H11 UNL 1 2.990 3.000 1.241 1.00 0.00 H +HETATM 35 H12 UNL 1 1.014 1.907 0.323 1.00 0.00 H +HETATM 36 H13 UNL 1 1.587 -1.738 1.455 1.00 0.00 H +HETATM 37 H14 UNL 1 1.697 -2.869 0.051 1.00 0.00 H +HETATM 38 H15 UNL 1 0.433 -3.095 1.300 1.00 0.00 H +HETATM 39 H16 UNL 1 -1.414 -3.005 -0.243 1.00 0.00 H +HETATM 40 H17 UNL 1 -1.414 -1.783 -1.572 1.00 0.00 H +HETATM 41 H18 UNL 1 -0.139 -3.034 -1.500 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 9 9 +CONECT 5 6 6 24 +CONECT 6 7 25 +CONECT 7 8 8 10 +CONECT 8 9 26 +CONECT 9 27 +CONECT 10 11 28 29 +CONECT 11 12 22 23 +CONECT 12 13 30 31 +CONECT 13 14 18 18 +CONECT 14 15 15 32 +CONECT 15 16 33 +CONECT 16 17 17 19 +CONECT 17 18 34 +CONECT 18 35 +CONECT 19 20 20 21 +CONECT 22 36 37 38 +CONECT 23 39 40 41 +END diff --git a/structures_3d/QSQMWYAJSIIWJO-UHFFFAOYSA-N.sdf b/structures_3d/QSQMWYAJSIIWJO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..49094634c78a0f7e0657380dcffb417201938a76 --- /dev/null +++ b/structures_3d/QSQMWYAJSIIWJO-UHFFFAOYSA-N.sdf @@ -0,0 +1,89 @@ + + RDKit 3D + + 41 42 0 0 0 0 0 0 0 0999 V2000 + -5.6788 2.7480 -1.5433 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7355 1.6226 -1.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7637 0.9421 -0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4834 1.0449 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4890 -0.2236 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2929 -0.7691 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0783 -0.0646 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0966 1.2121 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2891 1.7663 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7974 -0.6825 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0724 -1.4691 -0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8621 -0.5430 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0765 0.1637 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3533 -0.4142 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4899 0.2149 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3602 1.4412 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1022 2.0384 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9703 1.4017 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5487 2.1045 1.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3834 3.1923 1.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6363 1.5267 1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0273 -2.3586 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7974 -2.3919 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4136 -0.7914 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3304 -1.7511 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1938 1.8116 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2738 2.7615 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1643 0.0785 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0591 -1.3891 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1580 0.1799 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1914 -1.1714 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4865 -1.3597 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4650 -0.2560 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9898 3.0004 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0140 1.9071 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5868 -1.7375 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6967 -2.8686 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4334 -3.0953 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4140 -3.0054 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4145 -1.7828 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1387 -3.0335 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 16 19 1 0 + 19 20 2 0 + 19 21 1 0 + 11 22 1 0 + 11 23 1 0 + 9 4 2 0 + 18 13 2 0 + 5 24 1 0 + 6 25 1 0 + 8 26 1 0 + 9 27 1 0 + 10 28 1 0 + 10 29 1 0 + 12 30 1 0 + 12 31 1 0 + 14 32 1 0 + 15 33 1 0 + 17 34 1 0 + 18 35 1 0 + 22 36 1 0 + 22 37 1 0 + 22 38 1 0 + 23 39 1 0 + 23 40 1 0 + 23 41 1 0 +M CHG 5 1 -1 2 1 11 1 19 1 21 -1 +M END diff --git a/structures_3d/QSQMWYAJSIIWJO-UHFFFAOYSA-N.xyz b/structures_3d/QSQMWYAJSIIWJO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9c73156255e88ffa347ee80dfe9b5dd8b3f76edc --- /dev/null +++ b/structures_3d/QSQMWYAJSIIWJO-UHFFFAOYSA-N.xyz @@ -0,0 +1,43 @@ +41 + +O -5.678760 2.747961 -1.543270 +N -5.735498 1.622620 -1.030475 +O -6.763688 0.942088 -0.921680 +C -4.483360 1.044853 -0.523213 +C -4.489050 -0.223573 0.065654 +C -3.292939 -0.769081 0.543401 +C -2.078306 -0.064648 0.433987 +C -2.096551 1.212053 -0.148963 +C -3.289141 1.766314 -0.629140 +C -0.797370 -0.682531 0.956693 +N 0.072404 -1.469095 -0.049421 +C 0.862098 -0.542958 -1.001341 +C 2.076549 0.163736 -0.434382 +C 3.353303 -0.414191 -0.572368 +C 4.489859 0.214944 -0.053334 +C 4.360216 1.441179 0.606556 +C 3.102199 2.038426 0.741540 +C 1.970317 1.401726 0.218951 +N 5.548734 2.104488 1.160019 +O 5.383414 3.192321 1.726972 +O 6.636342 1.526725 1.033858 +C 1.027301 -2.358591 0.749613 +C -0.797384 -2.391925 -0.905867 +H -5.413562 -0.791355 0.167618 +H -3.330416 -1.751076 1.014850 +H -1.193777 1.811577 -0.228290 +H -3.273817 2.761480 -1.073378 +H -0.164346 0.078512 1.423797 +H -1.059148 -1.389094 1.755801 +H 0.157951 0.179915 -1.425613 +H 1.191375 -1.171394 -1.839784 +H 3.486549 -1.359726 -1.097958 +H 5.464961 -0.256014 -0.176699 +H 2.989838 3.000375 1.241488 +H 1.013962 1.907077 0.323270 +H 1.586775 -1.737523 1.454671 +H 1.696652 -2.868606 0.050667 +H 0.433413 -3.095279 1.300211 +H -1.413974 -3.005359 -0.242554 +H -1.414451 -1.782808 -1.571961 +H -0.138673 -3.033541 -1.499927 diff --git a/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-M.pdb b/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..744cdf335bdaa0d2d2e791322201160b47a16e07 --- /dev/null +++ b/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-M.pdb @@ -0,0 +1,10 @@ +HETATM 1 C1 UNL 1 -0.628 -0.033 -0.120 1.00 0.00 C +HETATM 2 C2 UNL 1 0.862 0.050 0.162 1.00 0.00 C +HETATM 3 O1 UNL 1 1.332 -0.924 0.813 1.00 0.00 O +HETATM 4 O2 UNL 1 1.439 1.078 -0.288 1.00 0.00 O1- +HETATM 5 H1 UNL 1 -0.846 -0.933 -0.703 1.00 0.00 H +HETATM 6 H2 UNL 1 -0.976 0.837 -0.686 1.00 0.00 H +HETATM 7 H3 UNL 1 -1.182 -0.076 0.822 1.00 0.00 H +CONECT 1 2 5 6 7 +CONECT 2 3 3 4 +END diff --git a/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-M.sdf b/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..044f9d12a4220f8f075229b21abcdaf85890e780 --- /dev/null +++ b/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-M.sdf @@ -0,0 +1,19 @@ + + RDKit 3D + + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.6285 -0.0326 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8615 0.0504 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3322 -0.9240 0.8133 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4391 1.0785 -0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8457 -0.9330 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9763 0.8373 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1824 -0.0765 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 1 5 1 0 + 1 6 1 0 + 1 7 1 0 +M CHG 1 4 -1 +M END diff --git a/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-M.xyz b/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0fb0f12b214fc47a0482bcd053609db345798c06 --- /dev/null +++ b/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-M.xyz @@ -0,0 +1,9 @@ +7 + +C -0.628471 -0.032604 -0.120437 +C 0.861533 0.050364 0.161914 +O 1.332168 -0.924005 0.813270 +O 1.439099 1.078475 -0.288210 +H -0.845718 -0.933044 -0.702707 +H -0.976253 0.837275 -0.685896 +H -1.182357 -0.076461 0.822067 diff --git a/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-N.pdb b/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2deb3c346e6ed04eba28aefd4cc69ae447c4f066 --- /dev/null +++ b/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-N.pdb @@ -0,0 +1,12 @@ +HETATM 1 C1 UNL 1 0.492 0.282 0.044 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.936 -0.065 -0.221 1.00 0.00 C +HETATM 3 O1 UNL 1 1.021 1.366 -0.134 1.00 0.00 O +HETATM 4 O2 UNL 1 1.193 -0.761 0.526 1.00 0.00 O +HETATM 5 H1 UNL 1 -1.456 0.815 -0.609 1.00 0.00 H +HETATM 6 H2 UNL 1 -1.420 -0.375 0.708 1.00 0.00 H +HETATM 7 H3 UNL 1 -0.991 -0.861 -0.968 1.00 0.00 H +HETATM 8 H4 UNL 1 2.096 -0.402 0.653 1.00 0.00 H +CONECT 1 2 3 3 4 +CONECT 2 5 6 7 +CONECT 4 8 +END diff --git a/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-N.sdf b/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..96e201e8c70d58762d7088f1183de0c4b0bd5e45 --- /dev/null +++ b/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-N.sdf @@ -0,0 +1,20 @@ + + RDKit 3D + + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.4920 0.2822 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9356 -0.0648 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0209 1.3655 -0.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1929 -0.7608 0.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4556 0.8155 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4200 -0.3749 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9910 -0.8606 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0962 -0.4021 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 1 0 + 2 5 1 0 + 2 6 1 0 + 2 7 1 0 + 4 8 1 0 +M END diff --git a/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-N.xyz b/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b21676d4dcbb5205e8f522c2257b2dfcc3e9ed5a --- /dev/null +++ b/structures_3d/QTBSBXVTEAMEQO-UHFFFAOYSA-N.xyz @@ -0,0 +1,10 @@ +8 + +C 0.492026 0.282156 0.044193 +C -0.935556 -0.064834 -0.220712 +O 1.020939 1.365549 -0.134361 +O 1.192947 -0.760798 0.525862 +H -1.455582 0.815500 -0.608934 +H -1.420021 -0.374920 0.708405 +H -0.990973 -0.860582 -0.967594 +H 2.096221 -0.402071 0.653142 diff --git a/structures_3d/QTDXSEZXAPHVBI-UHFFFAOYSA-N.pdb b/structures_3d/QTDXSEZXAPHVBI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e52487175b757f742bea244dd5552b2b88dfd79 --- /dev/null +++ b/structures_3d/QTDXSEZXAPHVBI-UHFFFAOYSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 -2.732 0.536 -0.374 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.484 0.027 0.350 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.425 1.136 0.489 1.00 0.00 C +HETATM 4 C4 UNL 1 0.633 1.080 -0.611 1.00 0.00 C +HETATM 5 C5 UNL 1 1.369 -0.270 -0.652 1.00 0.00 C +HETATM 6 C6 UNL 1 0.544 -1.431 -0.082 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.943 -1.231 -0.350 1.00 0.00 C +HETATM 8 C8 UNL 1 2.714 -0.219 0.037 1.00 0.00 C +HETATM 9 O1 UNL 1 3.749 -0.707 -0.388 1.00 0.00 O +HETATM 10 O2 UNL 1 2.693 0.384 1.239 1.00 0.00 O +HETATM 11 H1 UNL 1 -3.179 1.377 0.167 1.00 0.00 H +HETATM 12 H2 UNL 1 -2.495 0.873 -1.388 1.00 0.00 H +HETATM 13 H3 UNL 1 -3.488 -0.254 -0.445 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.794 -0.252 1.366 1.00 0.00 H +HETATM 15 H5 UNL 1 -0.896 2.126 0.502 1.00 0.00 H +HETATM 16 H6 UNL 1 0.072 1.026 1.461 1.00 0.00 H +HETATM 17 H7 UNL 1 1.339 1.910 -0.489 1.00 0.00 H +HETATM 18 H8 UNL 1 0.136 1.242 -1.577 1.00 0.00 H +HETATM 19 H9 UNL 1 1.587 -0.475 -1.709 1.00 0.00 H +HETATM 20 H10 UNL 1 0.708 -1.538 0.998 1.00 0.00 H +HETATM 21 H11 UNL 1 0.879 -2.372 -0.535 1.00 0.00 H +HETATM 22 H12 UNL 1 -1.504 -2.108 -0.006 1.00 0.00 H +HETATM 23 H13 UNL 1 -1.102 -1.168 -1.434 1.00 0.00 H +HETATM 24 H14 UNL 1 3.617 0.308 1.558 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 7 14 +CONECT 3 4 15 16 +CONECT 4 5 17 18 +CONECT 5 6 8 19 +CONECT 6 7 20 21 +CONECT 7 22 23 +CONECT 8 9 9 10 +CONECT 10 24 +END diff --git a/structures_3d/QTDXSEZXAPHVBI-UHFFFAOYSA-N.sdf b/structures_3d/QTDXSEZXAPHVBI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f14576c25be03ec324f7182ec0f917a411130578 --- /dev/null +++ b/structures_3d/QTDXSEZXAPHVBI-UHFFFAOYSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -2.7323 0.5358 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4841 0.0274 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4247 1.1357 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6334 1.0803 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3690 -0.2704 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5437 -1.4307 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9428 -1.2309 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7145 -0.2188 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7494 -0.7073 -0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6935 0.3836 1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1790 1.3771 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4954 0.8731 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4880 -0.2536 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7943 -0.2525 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8961 2.1255 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0721 1.0263 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3393 1.9104 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1362 1.2417 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5870 -0.4754 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7078 -1.5382 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8794 -2.3717 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5043 -2.1079 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1017 -1.1676 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6174 0.3078 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 2 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 10 24 1 0 +M END diff --git a/structures_3d/QTDXSEZXAPHVBI-UHFFFAOYSA-N.xyz b/structures_3d/QTDXSEZXAPHVBI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b77074ca55c5e78031dc8194aa4197954a904097 --- /dev/null +++ b/structures_3d/QTDXSEZXAPHVBI-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -2.732286 0.535794 -0.373691 +C -1.484061 0.027398 0.349890 +C -0.424748 1.135731 0.488791 +C 0.633441 1.080283 -0.611364 +C 1.369049 -0.270404 -0.651965 +C 0.543708 -1.430703 -0.082093 +C -0.942770 -1.230858 -0.349596 +C 2.714462 -0.218767 0.036677 +O 3.749378 -0.707257 -0.387987 +O 2.693489 0.383645 1.239208 +H -3.179013 1.377127 0.166637 +H -2.495362 0.873112 -1.388354 +H -3.488042 -0.253631 -0.444944 +H -1.794303 -0.252471 1.365685 +H -0.896103 2.125543 0.502255 +H 0.072124 1.026289 1.461126 +H 1.339265 1.910428 -0.489149 +H 0.136205 1.241692 -1.576800 +H 1.587049 -0.475387 -1.709322 +H 0.707807 -1.538165 0.997945 +H 0.879378 -2.371749 -0.534857 +H -1.504337 -2.107898 -0.006057 +H -1.101690 -1.167555 -1.434010 +H 3.617361 0.307803 1.557672 diff --git a/structures_3d/QUCQEUCGKKTEBI-UHFFFAOYSA-N.pdb b/structures_3d/QUCQEUCGKKTEBI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1f763089b0d423a342f2994247418d8831ff5d51 --- /dev/null +++ b/structures_3d/QUCQEUCGKKTEBI-UHFFFAOYSA-N.pdb @@ -0,0 +1,75 @@ +HETATM 1 C1 UNL 1 -6.820 1.451 -0.038 1.00 0.00 C +HETATM 2 O1 UNL 1 -5.950 0.325 -0.011 1.00 0.00 O +HETATM 3 C2 UNL 1 -4.603 0.538 -0.106 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.752 -0.579 0.002 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.342 -0.410 0.002 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.456 -1.482 0.150 1.00 0.00 C +HETATM 7 N1 UNL 1 -0.112 -1.319 0.139 1.00 0.00 N1+ +HETATM 8 C6 UNL 1 0.444 -0.082 0.004 1.00 0.00 C +HETATM 9 C7 UNL 1 -0.402 1.024 -0.160 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.792 0.870 -0.157 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.646 1.968 -0.308 1.00 0.00 C +HETATM 12 C10 UNL 1 -4.034 1.803 -0.277 1.00 0.00 C +HETATM 13 C11 UNL 1 1.921 -0.012 0.000 1.00 0.00 C +HETATM 14 C12 UNL 1 2.625 1.174 0.286 1.00 0.00 C +HETATM 15 C13 UNL 1 4.025 1.228 0.235 1.00 0.00 C +HETATM 16 C14 UNL 1 4.757 0.078 -0.112 1.00 0.00 C +HETATM 17 C15 UNL 1 4.078 -1.110 -0.381 1.00 0.00 C +HETATM 18 C16 UNL 1 2.678 -1.160 -0.306 1.00 0.00 C +HETATM 19 C17 UNL 1 1.952 -2.449 -0.578 1.00 0.00 C +HETATM 20 C18 UNL 1 0.740 -2.521 0.333 1.00 0.00 C +HETATM 21 O2 UNL 1 6.120 0.221 -0.148 1.00 0.00 O +HETATM 22 C19 UNL 1 6.902 -0.891 -0.563 1.00 0.00 C +HETATM 23 O3 UNL 1 4.768 2.350 0.500 1.00 0.00 O +HETATM 24 C20 UNL 1 4.093 3.545 0.865 1.00 0.00 C +HETATM 25 O4 UNL 1 -4.162 -1.884 0.170 1.00 0.00 O +HETATM 26 C21 UNL 1 -5.380 -2.268 -0.467 1.00 0.00 C +HETATM 27 H1 UNL 1 -6.761 1.969 -1.001 1.00 0.00 H +HETATM 28 H2 UNL 1 -7.844 1.084 0.081 1.00 0.00 H +HETATM 29 H3 UNL 1 -6.611 2.132 0.793 1.00 0.00 H +HETATM 30 H4 UNL 1 -1.821 -2.498 0.287 1.00 0.00 H +HETATM 31 H5 UNL 1 0.017 2.018 -0.307 1.00 0.00 H +HETATM 32 H6 UNL 1 -2.248 2.974 -0.438 1.00 0.00 H +HETATM 33 H7 UNL 1 -4.645 2.695 -0.381 1.00 0.00 H +HETATM 34 H8 UNL 1 2.075 2.068 0.562 1.00 0.00 H +HETATM 35 H9 UNL 1 4.623 -2.013 -0.642 1.00 0.00 H +HETATM 36 H10 UNL 1 1.650 -2.472 -1.632 1.00 0.00 H +HETATM 37 H11 UNL 1 2.600 -3.312 -0.388 1.00 0.00 H +HETATM 38 H12 UNL 1 1.012 -2.534 1.396 1.00 0.00 H +HETATM 39 H13 UNL 1 0.154 -3.417 0.104 1.00 0.00 H +HETATM 40 H14 UNL 1 7.951 -0.580 -0.566 1.00 0.00 H +HETATM 41 H15 UNL 1 6.804 -1.724 0.141 1.00 0.00 H +HETATM 42 H16 UNL 1 6.642 -1.199 -1.581 1.00 0.00 H +HETATM 43 H17 UNL 1 4.848 4.317 1.038 1.00 0.00 H +HETATM 44 H18 UNL 1 3.441 3.891 0.056 1.00 0.00 H +HETATM 45 H19 UNL 1 3.532 3.412 1.796 1.00 0.00 H +HETATM 46 H20 UNL 1 -5.505 -1.795 -1.447 1.00 0.00 H +HETATM 47 H21 UNL 1 -6.233 -2.074 0.189 1.00 0.00 H +HETATM 48 H22 UNL 1 -5.336 -3.350 -0.631 1.00 0.00 H +CONECT 1 2 27 28 29 +CONECT 2 3 +CONECT 3 4 12 12 +CONECT 4 5 5 25 +CONECT 5 6 10 +CONECT 6 7 7 30 +CONECT 7 8 20 +CONECT 8 9 9 13 +CONECT 9 10 31 +CONECT 10 11 11 +CONECT 11 12 32 +CONECT 12 33 +CONECT 13 14 18 18 +CONECT 14 15 15 34 +CONECT 15 16 23 +CONECT 16 17 17 21 +CONECT 17 18 35 +CONECT 18 19 +CONECT 19 20 36 37 +CONECT 20 38 39 +CONECT 21 22 +CONECT 22 40 41 42 +CONECT 23 24 +CONECT 24 43 44 45 +CONECT 25 26 +CONECT 26 46 47 48 +END diff --git a/structures_3d/QUCQEUCGKKTEBI-UHFFFAOYSA-N.sdf b/structures_3d/QUCQEUCGKKTEBI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f0ae9f4f138d515635aba18e956c57d1aa132906 --- /dev/null +++ b/structures_3d/QUCQEUCGKKTEBI-UHFFFAOYSA-N.sdf @@ -0,0 +1,105 @@ + + RDKit 3D + + 48 51 0 0 0 0 0 0 0 0999 V2000 + -6.8196 1.4512 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9500 0.3247 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6028 0.5380 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7516 -0.5793 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3419 -0.4104 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4559 -1.4824 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1119 -1.3186 0.1392 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4444 -0.0818 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4022 1.0242 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7921 0.8699 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6462 1.9677 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0337 1.8032 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9208 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6246 1.1738 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0253 1.2279 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7575 0.0785 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0784 -1.1101 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6777 -1.1600 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9522 -2.4486 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7400 -2.5210 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1199 0.2205 -0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9019 -0.8908 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7680 2.3498 0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0931 3.5447 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1621 -1.8844 0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3799 -2.2681 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7612 1.9687 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8436 1.0844 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6107 2.1321 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8209 -2.4977 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0174 2.0176 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2484 2.9740 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6455 2.6954 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0751 2.0680 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6233 -2.0130 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6503 -2.4717 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5998 -3.3115 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0119 -2.5341 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1539 -3.4170 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9509 -0.5798 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8036 -1.7241 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6420 -1.1992 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8483 4.3173 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4411 3.8908 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5323 3.4119 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5046 -1.7948 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2328 -2.0742 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3362 -3.3496 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 8 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 16 21 1 0 + 21 22 1 0 + 15 23 1 0 + 23 24 1 0 + 4 25 1 0 + 25 26 1 0 + 12 3 2 0 + 10 5 1 0 + 20 7 1 0 + 18 13 2 0 + 1 27 1 0 + 1 28 1 0 + 1 29 1 0 + 6 30 1 0 + 9 31 1 0 + 11 32 1 0 + 12 33 1 0 + 14 34 1 0 + 17 35 1 0 + 19 36 1 0 + 19 37 1 0 + 20 38 1 0 + 20 39 1 0 + 22 40 1 0 + 22 41 1 0 + 22 42 1 0 + 24 43 1 0 + 24 44 1 0 + 24 45 1 0 + 26 46 1 0 + 26 47 1 0 + 26 48 1 0 +M CHG 1 7 1 +M END diff --git a/structures_3d/QUCQEUCGKKTEBI-UHFFFAOYSA-N.xyz b/structures_3d/QUCQEUCGKKTEBI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..daac7f5a1c79297f2059a29961a3cf5195fa2875 --- /dev/null +++ b/structures_3d/QUCQEUCGKKTEBI-UHFFFAOYSA-N.xyz @@ -0,0 +1,50 @@ +48 + +C -6.819563 1.451192 -0.038386 +O -5.949951 0.324725 -0.010835 +C -4.602819 0.538006 -0.106232 +C -3.751552 -0.579306 0.002310 +C -2.341895 -0.410430 0.002129 +C -1.455895 -1.482357 0.150325 +N -0.111917 -1.318646 0.139231 +C 0.444376 -0.081845 0.003937 +C -0.402215 1.024206 -0.159554 +C -1.792114 0.869880 -0.156926 +C -2.646220 1.967716 -0.308080 +C -4.033689 1.803194 -0.277054 +C 1.920778 -0.012043 0.000006 +C 2.624591 1.173830 0.285943 +C 4.025279 1.227920 0.234710 +C 4.757457 0.078465 -0.112232 +C 4.078382 -1.110076 -0.380867 +C 2.677680 -1.160040 -0.306252 +C 1.952213 -2.448614 -0.578305 +C 0.740036 -2.521045 0.333348 +O 6.119892 0.220547 -0.148008 +C 6.901864 -0.890778 -0.562597 +O 4.768048 2.349843 0.500499 +C 4.093103 3.544687 0.864919 +O -4.162142 -1.884402 0.169643 +C -5.379900 -2.268106 -0.467278 +H -6.761182 1.968675 -1.001367 +H -7.843588 1.084407 0.080661 +H -6.610681 2.132075 0.793209 +H -1.820887 -2.497665 0.286943 +H 0.017363 2.017594 -0.306619 +H -2.248355 2.973964 -0.438316 +H -4.645485 2.695423 -0.380562 +H 2.075140 2.067952 0.562054 +H 4.623273 -2.012973 -0.642032 +H 1.650276 -2.471709 -1.631950 +H 2.599836 -3.311524 -0.387841 +H 1.011919 -2.534113 1.395875 +H 0.153871 -3.416951 0.104390 +H 7.950949 -0.579801 -0.566002 +H 6.803550 -1.724114 0.140594 +H 6.642029 -1.199242 -1.580556 +H 4.848274 4.317344 1.038047 +H 3.441143 3.890802 0.056327 +H 3.532278 3.411918 1.795790 +H -5.504610 -1.794824 -1.447188 +H -6.232782 -2.074167 0.189287 +H -5.336159 -3.349593 -0.630695 diff --git a/structures_3d/QUSNBJAOOMFDIB-UHFFFAOYSA-O.pdb b/structures_3d/QUSNBJAOOMFDIB-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..985d7ea5a2c6b8412716f26ee12a7a07e2b99b5e --- /dev/null +++ b/structures_3d/QUSNBJAOOMFDIB-UHFFFAOYSA-O.pdb @@ -0,0 +1,15 @@ +HETATM 1 C1 UNL 1 -0.003 0.620 -0.142 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.228 -0.245 0.060 1.00 0.00 C +HETATM 3 N1 UNL 1 1.213 -0.205 0.044 1.00 0.00 N1+ +HETATM 4 H1 UNL 1 0.039 1.031 -1.154 1.00 0.00 H +HETATM 5 H2 UNL 1 0.044 1.431 0.590 1.00 0.00 H +HETATM 6 H3 UNL 1 -1.253 -1.070 -0.661 1.00 0.00 H +HETATM 7 H4 UNL 1 -2.137 0.349 -0.074 1.00 0.00 H +HETATM 8 H5 UNL 1 -1.248 -0.674 1.068 1.00 0.00 H +HETATM 9 H6 UNL 1 1.257 -0.611 0.988 1.00 0.00 H +HETATM 10 H7 UNL 1 1.252 -0.982 -0.630 1.00 0.00 H +HETATM 11 H8 UNL 1 2.065 0.356 -0.088 1.00 0.00 H +CONECT 1 2 3 4 5 +CONECT 2 6 7 8 +CONECT 3 9 10 11 +END diff --git a/structures_3d/QUSNBJAOOMFDIB-UHFFFAOYSA-O.sdf b/structures_3d/QUSNBJAOOMFDIB-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..feab60c1b8579254a276050825e0d4bbdfa76b8b --- /dev/null +++ b/structures_3d/QUSNBJAOOMFDIB-UHFFFAOYSA-O.sdf @@ -0,0 +1,27 @@ + + RDKit 3D + + 11 10 0 0 0 0 0 0 0 0999 V2000 + -0.0032 0.6197 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2278 -0.2455 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2132 -0.2054 0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0390 1.0311 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0441 1.4307 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2533 -1.0696 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1369 0.3490 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2482 -0.6735 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2565 -0.6109 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2518 -0.9818 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0650 0.3561 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 2 6 1 0 + 2 7 1 0 + 2 8 1 0 + 3 9 1 0 + 3 10 1 0 + 3 11 1 0 +M CHG 1 3 1 +M END diff --git a/structures_3d/QUSNBJAOOMFDIB-UHFFFAOYSA-O.xyz b/structures_3d/QUSNBJAOOMFDIB-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c5f581a0fb14a2579e488f92474c6c7c417a9f14 --- /dev/null +++ b/structures_3d/QUSNBJAOOMFDIB-UHFFFAOYSA-O.xyz @@ -0,0 +1,13 @@ +11 + +C -0.003191 0.619728 -0.142011 +C -1.227817 -0.245465 0.059850 +N 1.213190 -0.205444 0.043526 +H 0.038962 1.031067 -1.154223 +H 0.044074 1.430742 0.589818 +H -1.253298 -1.069598 -0.660749 +H -2.136940 0.349032 -0.073723 +H -1.248235 -0.673536 1.067543 +H 1.256506 -0.610880 0.988065 +H 1.251785 -0.981756 -0.630459 +H 2.064964 0.356108 -0.087637 diff --git a/structures_3d/QVHJQCGUWFKTSE-RXMQYKEDSA-N.pdb b/structures_3d/QVHJQCGUWFKTSE-RXMQYKEDSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..50decefd07a535b75cac712ac27c8a35c062a717 --- /dev/null +++ b/structures_3d/QVHJQCGUWFKTSE-RXMQYKEDSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 3.602 -1.500 0.410 1.00 0.00 C +HETATM 2 C2 UNL 1 2.603 -0.390 0.703 1.00 0.00 C +HETATM 3 C3 UNL 1 3.177 0.944 0.214 1.00 0.00 C +HETATM 4 O1 UNL 1 4.194 1.482 0.628 1.00 0.00 O +HETATM 5 O2 UNL 1 2.491 1.506 -0.806 1.00 0.00 O +HETATM 6 N1 UNL 1 1.325 -0.693 0.070 1.00 0.00 N +HETATM 7 C4 UNL 1 0.160 -0.221 0.595 1.00 0.00 C +HETATM 8 O3 UNL 1 0.039 0.257 1.710 1.00 0.00 O +HETATM 9 O4 UNL 1 -0.815 -0.352 -0.332 1.00 0.00 O +HETATM 10 C5 UNL 1 -2.168 0.088 -0.051 1.00 0.00 C +HETATM 11 C6 UNL 1 -2.956 -0.231 -1.331 1.00 0.00 C +HETATM 12 C7 UNL 1 -2.223 1.601 0.191 1.00 0.00 C +HETATM 13 C8 UNL 1 -2.782 -0.701 1.111 1.00 0.00 C +HETATM 14 H1 UNL 1 3.227 -2.466 0.766 1.00 0.00 H +HETATM 15 H2 UNL 1 4.562 -1.306 0.898 1.00 0.00 H +HETATM 16 H3 UNL 1 3.790 -1.591 -0.666 1.00 0.00 H +HETATM 17 H4 UNL 1 2.447 -0.298 1.783 1.00 0.00 H +HETATM 18 H5 UNL 1 2.974 2.341 -0.980 1.00 0.00 H +HETATM 19 H6 UNL 1 1.298 -0.771 -0.938 1.00 0.00 H +HETATM 20 H7 UNL 1 -2.524 0.287 -2.194 1.00 0.00 H +HETATM 21 H8 UNL 1 -4.009 0.059 -1.244 1.00 0.00 H +HETATM 22 H9 UNL 1 -2.910 -1.303 -1.559 1.00 0.00 H +HETATM 23 H10 UNL 1 -1.702 2.141 -0.607 1.00 0.00 H +HETATM 24 H11 UNL 1 -3.256 1.960 0.239 1.00 0.00 H +HETATM 25 H12 UNL 1 -1.735 1.883 1.130 1.00 0.00 H +HETATM 26 H13 UNL 1 -2.655 -1.779 0.959 1.00 0.00 H +HETATM 27 H14 UNL 1 -2.304 -0.461 2.066 1.00 0.00 H +HETATM 28 H15 UNL 1 -3.851 -0.487 1.217 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 6 17 +CONECT 3 4 4 5 +CONECT 5 18 +CONECT 6 7 19 +CONECT 7 8 8 9 +CONECT 9 10 +CONECT 10 11 12 13 +CONECT 11 20 21 22 +CONECT 12 23 24 25 +CONECT 13 26 27 28 +END diff --git a/structures_3d/QVHJQCGUWFKTSE-RXMQYKEDSA-N.sdf b/structures_3d/QVHJQCGUWFKTSE-RXMQYKEDSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..35c2d489a7b1e78980b68edf220bf05469231a16 --- /dev/null +++ b/structures_3d/QVHJQCGUWFKTSE-RXMQYKEDSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 28 27 0 0 0 0 0 0 0 0999 V2000 + 3.6020 -1.5003 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6029 -0.3900 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1774 0.9444 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1939 1.4816 0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4908 1.5061 -0.8055 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3249 -0.6933 0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1597 -0.2205 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0388 0.2572 1.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8150 -0.3518 -0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1684 0.0883 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9561 -0.2314 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2225 1.6009 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7817 -0.7009 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2274 -2.4660 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5625 -1.3055 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7901 -1.5914 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4471 -0.2979 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9740 2.3411 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2979 -0.7712 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5238 0.2875 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0086 0.0586 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9099 -1.3027 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7019 2.1413 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2562 1.9600 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7353 1.8826 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6550 -1.7786 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3043 -0.4608 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8508 -0.4873 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 1 0 + 10 13 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 5 18 1 0 + 6 19 1 0 + 11 20 1 0 + 11 21 1 0 + 11 22 1 0 + 12 23 1 0 + 12 24 1 0 + 12 25 1 0 + 13 26 1 0 + 13 27 1 0 + 13 28 1 0 +M END diff --git a/structures_3d/QVHJQCGUWFKTSE-RXMQYKEDSA-N.xyz b/structures_3d/QVHJQCGUWFKTSE-RXMQYKEDSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..820542f92868f6537528b504b2ee9c11414882fa --- /dev/null +++ b/structures_3d/QVHJQCGUWFKTSE-RXMQYKEDSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C 3.602014 -1.500312 0.409555 +C 2.602852 -0.389952 0.702602 +C 3.177449 0.944419 0.213986 +O 4.193926 1.481590 0.627640 +O 2.490820 1.506133 -0.805536 +N 1.324925 -0.693339 0.069732 +C 0.159696 -0.220537 0.594609 +O 0.038782 0.257215 1.710414 +O -0.814961 -0.351800 -0.332405 +C -2.168394 0.088339 -0.051064 +C -2.956123 -0.231442 -1.330838 +C -2.222500 1.600880 0.191291 +C -2.781745 -0.700860 1.110889 +H 3.227405 -2.466000 0.765575 +H 4.562491 -1.305535 0.898457 +H 3.790113 -1.591371 -0.666467 +H 2.447102 -0.297921 1.783380 +H 2.974014 2.341119 -0.980452 +H 1.297949 -0.771204 -0.937826 +H -2.523796 0.287464 -2.194409 +H -4.008552 0.058605 -1.244415 +H -2.909900 -1.302672 -1.559403 +H -1.701943 2.141336 -0.607322 +H -3.256216 1.960029 0.238805 +H -1.735272 1.882564 1.129592 +H -2.655036 -1.778603 0.958516 +H -2.304263 -0.460840 2.065637 +H -3.850838 -0.487306 1.217043 diff --git a/structures_3d/QVHJQCGUWFKTSE-YFKPBYRVSA-N.pdb b/structures_3d/QVHJQCGUWFKTSE-YFKPBYRVSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..50decefd07a535b75cac712ac27c8a35c062a717 --- /dev/null +++ b/structures_3d/QVHJQCGUWFKTSE-YFKPBYRVSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 3.602 -1.500 0.410 1.00 0.00 C +HETATM 2 C2 UNL 1 2.603 -0.390 0.703 1.00 0.00 C +HETATM 3 C3 UNL 1 3.177 0.944 0.214 1.00 0.00 C +HETATM 4 O1 UNL 1 4.194 1.482 0.628 1.00 0.00 O +HETATM 5 O2 UNL 1 2.491 1.506 -0.806 1.00 0.00 O +HETATM 6 N1 UNL 1 1.325 -0.693 0.070 1.00 0.00 N +HETATM 7 C4 UNL 1 0.160 -0.221 0.595 1.00 0.00 C +HETATM 8 O3 UNL 1 0.039 0.257 1.710 1.00 0.00 O +HETATM 9 O4 UNL 1 -0.815 -0.352 -0.332 1.00 0.00 O +HETATM 10 C5 UNL 1 -2.168 0.088 -0.051 1.00 0.00 C +HETATM 11 C6 UNL 1 -2.956 -0.231 -1.331 1.00 0.00 C +HETATM 12 C7 UNL 1 -2.223 1.601 0.191 1.00 0.00 C +HETATM 13 C8 UNL 1 -2.782 -0.701 1.111 1.00 0.00 C +HETATM 14 H1 UNL 1 3.227 -2.466 0.766 1.00 0.00 H +HETATM 15 H2 UNL 1 4.562 -1.306 0.898 1.00 0.00 H +HETATM 16 H3 UNL 1 3.790 -1.591 -0.666 1.00 0.00 H +HETATM 17 H4 UNL 1 2.447 -0.298 1.783 1.00 0.00 H +HETATM 18 H5 UNL 1 2.974 2.341 -0.980 1.00 0.00 H +HETATM 19 H6 UNL 1 1.298 -0.771 -0.938 1.00 0.00 H +HETATM 20 H7 UNL 1 -2.524 0.287 -2.194 1.00 0.00 H +HETATM 21 H8 UNL 1 -4.009 0.059 -1.244 1.00 0.00 H +HETATM 22 H9 UNL 1 -2.910 -1.303 -1.559 1.00 0.00 H +HETATM 23 H10 UNL 1 -1.702 2.141 -0.607 1.00 0.00 H +HETATM 24 H11 UNL 1 -3.256 1.960 0.239 1.00 0.00 H +HETATM 25 H12 UNL 1 -1.735 1.883 1.130 1.00 0.00 H +HETATM 26 H13 UNL 1 -2.655 -1.779 0.959 1.00 0.00 H +HETATM 27 H14 UNL 1 -2.304 -0.461 2.066 1.00 0.00 H +HETATM 28 H15 UNL 1 -3.851 -0.487 1.217 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 6 17 +CONECT 3 4 4 5 +CONECT 5 18 +CONECT 6 7 19 +CONECT 7 8 8 9 +CONECT 9 10 +CONECT 10 11 12 13 +CONECT 11 20 21 22 +CONECT 12 23 24 25 +CONECT 13 26 27 28 +END diff --git a/structures_3d/QVHJQCGUWFKTSE-YFKPBYRVSA-N.sdf b/structures_3d/QVHJQCGUWFKTSE-YFKPBYRVSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..35c2d489a7b1e78980b68edf220bf05469231a16 --- /dev/null +++ b/structures_3d/QVHJQCGUWFKTSE-YFKPBYRVSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 28 27 0 0 0 0 0 0 0 0999 V2000 + 3.6020 -1.5003 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6029 -0.3900 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1774 0.9444 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1939 1.4816 0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4908 1.5061 -0.8055 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3249 -0.6933 0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1597 -0.2205 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0388 0.2572 1.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8150 -0.3518 -0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1684 0.0883 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9561 -0.2314 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2225 1.6009 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7817 -0.7009 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2274 -2.4660 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5625 -1.3055 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7901 -1.5914 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4471 -0.2979 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9740 2.3411 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2979 -0.7712 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5238 0.2875 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0086 0.0586 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9099 -1.3027 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7019 2.1413 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2562 1.9600 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7353 1.8826 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6550 -1.7786 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3043 -0.4608 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8508 -0.4873 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 1 0 + 10 13 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 5 18 1 0 + 6 19 1 0 + 11 20 1 0 + 11 21 1 0 + 11 22 1 0 + 12 23 1 0 + 12 24 1 0 + 12 25 1 0 + 13 26 1 0 + 13 27 1 0 + 13 28 1 0 +M END diff --git a/structures_3d/QVHJQCGUWFKTSE-YFKPBYRVSA-N.xyz b/structures_3d/QVHJQCGUWFKTSE-YFKPBYRVSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..820542f92868f6537528b504b2ee9c11414882fa --- /dev/null +++ b/structures_3d/QVHJQCGUWFKTSE-YFKPBYRVSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C 3.602014 -1.500312 0.409555 +C 2.602852 -0.389952 0.702602 +C 3.177449 0.944419 0.213986 +O 4.193926 1.481590 0.627640 +O 2.490820 1.506133 -0.805536 +N 1.324925 -0.693339 0.069732 +C 0.159696 -0.220537 0.594609 +O 0.038782 0.257215 1.710414 +O -0.814961 -0.351800 -0.332405 +C -2.168394 0.088339 -0.051064 +C -2.956123 -0.231442 -1.330838 +C -2.222500 1.600880 0.191291 +C -2.781745 -0.700860 1.110889 +H 3.227405 -2.466000 0.765575 +H 4.562491 -1.305535 0.898457 +H 3.790113 -1.591371 -0.666467 +H 2.447102 -0.297921 1.783380 +H 2.974014 2.341119 -0.980452 +H 1.297949 -0.771204 -0.937826 +H -2.523796 0.287464 -2.194409 +H -4.008552 0.058605 -1.244415 +H -2.909900 -1.302672 -1.559403 +H -1.701943 2.141336 -0.607322 +H -3.256216 1.960029 0.238805 +H -1.735272 1.882564 1.129592 +H -2.655036 -1.778603 0.958516 +H -2.304263 -0.460840 2.065637 +H -3.850838 -0.487306 1.217043 diff --git a/structures_3d/QVWCUNNFKDFFIK-UHFFFAOYSA-N.pdb b/structures_3d/QVWCUNNFKDFFIK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1309c1f577ed1915a0ebbf7194774b60f6a93bbc --- /dev/null +++ b/structures_3d/QVWCUNNFKDFFIK-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 -0.688 1.433 -0.145 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.186 0.439 -1.196 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.492 -0.925 -1.101 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.666 -1.508 0.317 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.351 -0.496 1.432 1.00 0.00 C +HETATM 6 C6 UNL 1 0.257 0.808 0.894 1.00 0.00 C +HETATM 7 C7 UNL 1 1.676 0.590 0.319 1.00 0.00 C +HETATM 8 N1 UNL 1 1.860 -0.649 -0.437 1.00 0.00 N +HETATM 9 N2 UNL 1 0.907 -0.797 -1.543 1.00 0.00 N +HETATM 10 H1 UNL 1 -1.559 1.857 0.372 1.00 0.00 H +HETATM 11 H2 UNL 1 -0.197 2.281 -0.639 1.00 0.00 H +HETATM 12 H3 UNL 1 -2.266 0.297 -1.059 1.00 0.00 H +HETATM 13 H4 UNL 1 -1.064 0.872 -2.197 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.005 -1.605 -1.795 1.00 0.00 H +HETATM 15 H6 UNL 1 -1.706 -1.838 0.441 1.00 0.00 H +HETATM 16 H7 UNL 1 -0.053 -2.409 0.444 1.00 0.00 H +HETATM 17 H8 UNL 1 0.317 -0.954 2.171 1.00 0.00 H +HETATM 18 H9 UNL 1 -1.280 -0.261 1.967 1.00 0.00 H +HETATM 19 H10 UNL 1 0.352 1.518 1.726 1.00 0.00 H +HETATM 20 H11 UNL 1 2.376 0.550 1.162 1.00 0.00 H +HETATM 21 H12 UNL 1 1.979 1.453 -0.287 1.00 0.00 H +HETATM 22 H13 UNL 1 2.793 -0.657 -0.847 1.00 0.00 H +CONECT 1 2 6 10 11 +CONECT 2 3 12 13 +CONECT 3 4 9 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 19 +CONECT 7 8 20 21 +CONECT 8 9 22 +END diff --git a/structures_3d/QVWCUNNFKDFFIK-UHFFFAOYSA-N.sdf b/structures_3d/QVWCUNNFKDFFIK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cc89aa20fccd2ddda3f4cfb113f073553cea3468 --- /dev/null +++ b/structures_3d/QVWCUNNFKDFFIK-UHFFFAOYSA-N.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.6882 1.4333 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1862 0.4390 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4925 -0.9252 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6663 -1.5076 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3515 -0.4958 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2571 0.8081 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6756 0.5897 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8600 -0.6490 -0.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9070 -0.7973 -1.5434 N 0 0 0 0 0 2 0 0 0 0 0 0 + -1.5592 1.8571 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1971 2.2806 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2665 0.2974 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0637 0.8716 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0055 -1.6049 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7062 -1.8377 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0530 -2.4089 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3169 -0.9540 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2805 -0.2613 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3521 1.5184 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3762 0.5502 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9786 1.4535 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7928 -0.6573 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 6 1 1 0 + 9 3 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 + 8 22 1 0 +M RAD 1 9 2 +M END diff --git a/structures_3d/QVWCUNNFKDFFIK-UHFFFAOYSA-N.xyz b/structures_3d/QVWCUNNFKDFFIK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..18bcdb661da23887dab1cb24ece59871732378ff --- /dev/null +++ b/structures_3d/QVWCUNNFKDFFIK-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C -0.688237 1.433302 -0.144591 +C -1.186156 0.439008 -1.196092 +C -0.492480 -0.925223 -1.100622 +C -0.666314 -1.507574 0.316561 +C -0.351456 -0.495839 1.431833 +C 0.257119 0.808055 0.894273 +C 1.675567 0.589721 0.318630 +N 1.859976 -0.648999 -0.436979 +N 0.907028 -0.797294 -1.543360 +H -1.559186 1.857070 0.372170 +H -0.197084 2.280608 -0.638743 +H -2.266454 0.297438 -1.059325 +H -1.063661 0.871629 -2.197346 +H -1.005483 -1.604880 -1.794582 +H -1.706169 -1.837656 0.440907 +H -0.053018 -2.408895 0.444263 +H 0.316892 -0.953989 2.170969 +H -1.280459 -0.261250 1.967435 +H 0.352066 1.518446 1.725930 +H 2.376193 0.550163 1.161941 +H 1.978552 1.453475 -0.286587 +H 2.792766 -0.657317 -0.846685 diff --git a/structures_3d/QWJQFWNMZDAHNL-UHFFFAOYSA-N.pdb b/structures_3d/QWJQFWNMZDAHNL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c9c90bcb7bbadd6833b57dc27932eb7403a4b97b --- /dev/null +++ b/structures_3d/QWJQFWNMZDAHNL-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 -1.309 -0.154 0.704 1.00 0.00 C +HETATM 2 N1 UNL 1 -0.570 -0.021 1.967 1.00 0.00 N +HETATM 3 N2 UNL 1 0.659 0.172 2.033 1.00 0.00 N +HETATM 4 C2 UNL 1 1.534 0.515 0.903 1.00 0.00 C +HETATM 5 C3 UNL 1 1.088 0.101 -0.499 1.00 0.00 C +HETATM 6 C4 UNL 1 0.562 -1.336 -0.531 1.00 0.00 C +HETATM 7 C5 UNL 1 -0.876 -1.425 -0.024 1.00 0.00 C +HETATM 8 C6 UNL 1 0.039 1.073 -1.042 1.00 0.00 C +HETATM 9 C7 UNL 1 -1.195 1.107 -0.149 1.00 0.00 C +HETATM 10 H1 UNL 1 -2.364 -0.268 0.985 1.00 0.00 H +HETATM 11 H2 UNL 1 1.732 1.594 0.934 1.00 0.00 H +HETATM 12 H3 UNL 1 2.499 0.033 1.106 1.00 0.00 H +HETATM 13 H4 UNL 1 1.967 0.159 -1.154 1.00 0.00 H +HETATM 14 H5 UNL 1 0.598 -1.721 -1.558 1.00 0.00 H +HETATM 15 H6 UNL 1 1.213 -1.991 0.061 1.00 0.00 H +HETATM 16 H7 UNL 1 -1.546 -1.591 -0.877 1.00 0.00 H +HETATM 17 H8 UNL 1 -0.982 -2.301 0.628 1.00 0.00 H +HETATM 18 H9 UNL 1 -0.250 0.763 -2.054 1.00 0.00 H +HETATM 19 H10 UNL 1 0.455 2.083 -1.138 1.00 0.00 H +HETATM 20 H11 UNL 1 -2.082 1.207 -0.787 1.00 0.00 H +HETATM 21 H12 UNL 1 -1.172 1.998 0.491 1.00 0.00 H +CONECT 1 2 7 9 10 +CONECT 2 3 3 +CONECT 3 4 +CONECT 4 5 11 12 +CONECT 5 6 8 13 +CONECT 6 7 14 15 +CONECT 7 16 17 +CONECT 8 9 18 19 +CONECT 9 20 21 +END diff --git a/structures_3d/QWJQFWNMZDAHNL-UHFFFAOYSA-N.sdf b/structures_3d/QWJQFWNMZDAHNL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..753713826b4b9dad3145b85a782fdcaa67ed169a --- /dev/null +++ b/structures_3d/QWJQFWNMZDAHNL-UHFFFAOYSA-N.sdf @@ -0,0 +1,48 @@ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.3092 -0.1537 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5700 -0.0205 1.9672 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6590 0.1719 2.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5344 0.5152 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0882 0.1013 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5617 -1.3360 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8764 -1.4250 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0392 1.0732 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1947 1.1074 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3635 -0.2676 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7317 1.5935 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4988 0.0327 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9668 0.1592 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5977 -1.7212 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2128 -1.9907 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5457 -1.5908 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9819 -2.3006 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2502 0.7627 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4549 2.0832 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0815 1.2075 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1721 1.9982 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 7 1 1 0 + 9 1 1 0 + 1 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 + 6 14 1 0 + 6 15 1 0 + 7 16 1 0 + 7 17 1 0 + 8 18 1 0 + 8 19 1 0 + 9 20 1 0 + 9 21 1 0 +M END diff --git a/structures_3d/QWJQFWNMZDAHNL-UHFFFAOYSA-N.xyz b/structures_3d/QWJQFWNMZDAHNL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ec6e179a036effb5de5d45a849dd8b7104529310 --- /dev/null +++ b/structures_3d/QWJQFWNMZDAHNL-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C -1.309158 -0.153686 0.704279 +N -0.569955 -0.020520 1.967151 +N 0.658975 0.171874 2.032979 +C 1.534355 0.515177 0.903358 +C 1.088213 0.101330 -0.498613 +C 0.561667 -1.335974 -0.530791 +C -0.876369 -1.425020 -0.023703 +C 0.039236 1.073150 -1.041564 +C -1.194724 1.107362 -0.149051 +H -2.363531 -0.267557 0.984645 +H 1.731732 1.593525 0.934181 +H 2.498795 0.032686 1.105624 +H 1.966782 0.159211 -1.154377 +H 0.597690 -1.721182 -1.557527 +H 1.212848 -1.990651 0.061319 +H -1.545748 -1.590753 -0.877477 +H -0.981907 -2.300584 0.628094 +H -0.250165 0.762720 -2.053858 +H 0.454889 2.083182 -1.138427 +H -2.081506 1.207466 -0.786941 +H -1.172120 1.998245 0.490698 diff --git a/structures_3d/QWLSTCVUGYAKLE-UHFFFAOYSA-M.pdb b/structures_3d/QWLSTCVUGYAKLE-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a015c85c4c56fd8acca2317c84cb6a4e0841ee5e --- /dev/null +++ b/structures_3d/QWLSTCVUGYAKLE-UHFFFAOYSA-M.pdb @@ -0,0 +1,69 @@ +HETATM 1 C1 UNL 1 7.725 0.932 -1.475 1.00 0.00 C +HETATM 2 C2 UNL 1 6.553 0.456 -0.630 1.00 0.00 C +HETATM 3 C3 UNL 1 5.301 1.294 -0.892 1.00 0.00 C +HETATM 4 C4 UNL 1 4.123 0.936 0.020 1.00 0.00 C +HETATM 5 C5 UNL 1 3.555 -0.461 -0.244 1.00 0.00 C +HETATM 6 C6 UNL 1 2.378 -0.820 0.669 1.00 0.00 C +HETATM 7 C7 UNL 1 1.124 0.018 0.408 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.052 -0.465 1.261 1.00 0.00 C +HETATM 9 C9 UNL 1 -1.306 0.372 1.000 1.00 0.00 C +HETATM 10 C10 UNL 1 -2.483 0.010 1.911 1.00 0.00 C +HETATM 11 C11 UNL 1 -2.981 -1.436 1.814 1.00 0.00 C +HETATM 12 C12 UNL 1 -3.465 -1.855 0.428 1.00 0.00 C +HETATM 13 N1 UNL 1 -4.613 -1.063 -0.024 1.00 0.00 N +HETATM 14 C13 UNL 1 -5.922 -1.202 0.414 1.00 0.00 C +HETATM 15 C14 UNL 1 -6.666 -0.278 -0.264 1.00 0.00 C +HETATM 16 N2 UNL 1 -5.795 0.397 -1.103 1.00 0.00 N1+ +HETATM 17 C15 UNL 1 -4.557 -0.098 -0.955 1.00 0.00 C +HETATM 18 C16 UNL 1 -6.157 1.469 -2.021 1.00 0.00 C +HETATM 19 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 20 H1 UNL 1 7.494 0.860 -2.542 1.00 0.00 H +HETATM 21 H2 UNL 1 8.609 0.318 -1.276 1.00 0.00 H +HETATM 22 H3 UNL 1 7.977 1.973 -1.247 1.00 0.00 H +HETATM 23 H4 UNL 1 6.363 -0.597 -0.860 1.00 0.00 H +HETATM 24 H5 UNL 1 6.827 0.515 0.429 1.00 0.00 H +HETATM 25 H6 UNL 1 4.999 1.193 -1.942 1.00 0.00 H +HETATM 26 H7 UNL 1 5.543 2.353 -0.735 1.00 0.00 H +HETATM 27 H8 UNL 1 3.341 1.686 -0.142 1.00 0.00 H +HETATM 28 H9 UNL 1 4.431 1.020 1.069 1.00 0.00 H +HETATM 29 H10 UNL 1 3.245 -0.544 -1.293 1.00 0.00 H +HETATM 30 H11 UNL 1 4.337 -1.211 -0.084 1.00 0.00 H +HETATM 31 H12 UNL 1 2.137 -1.879 0.511 1.00 0.00 H +HETATM 32 H13 UNL 1 2.681 -0.719 1.718 1.00 0.00 H +HETATM 33 H14 UNL 1 0.856 -0.041 -0.653 1.00 0.00 H +HETATM 34 H15 UNL 1 1.322 1.071 0.636 1.00 0.00 H +HETATM 35 H16 UNL 1 -0.251 -1.518 1.032 1.00 0.00 H +HETATM 36 H17 UNL 1 0.216 -0.406 2.323 1.00 0.00 H +HETATM 37 H18 UNL 1 -1.069 1.432 1.162 1.00 0.00 H +HETATM 38 H19 UNL 1 -1.599 0.282 -0.051 1.00 0.00 H +HETATM 39 H20 UNL 1 -3.314 0.693 1.695 1.00 0.00 H +HETATM 40 H21 UNL 1 -2.195 0.204 2.951 1.00 0.00 H +HETATM 41 H22 UNL 1 -2.190 -2.123 2.138 1.00 0.00 H +HETATM 42 H23 UNL 1 -3.802 -1.560 2.531 1.00 0.00 H +HETATM 43 H24 UNL 1 -2.666 -1.775 -0.316 1.00 0.00 H +HETATM 44 H25 UNL 1 -3.777 -2.906 0.448 1.00 0.00 H +HETATM 45 H26 UNL 1 -6.152 -1.944 1.160 1.00 0.00 H +HETATM 46 H27 UNL 1 -7.709 -0.011 -0.261 1.00 0.00 H +HETATM 47 H28 UNL 1 -3.672 0.225 -1.490 1.00 0.00 H +HETATM 48 H29 UNL 1 -6.708 1.043 -2.863 1.00 0.00 H +HETATM 49 H30 UNL 1 -5.254 1.965 -2.386 1.00 0.00 H +HETATM 50 H31 UNL 1 -6.782 2.199 -1.497 1.00 0.00 H +CONECT 1 2 20 21 22 +CONECT 2 3 23 24 +CONECT 3 4 25 26 +CONECT 4 5 27 28 +CONECT 5 6 29 30 +CONECT 6 7 31 32 +CONECT 7 8 33 34 +CONECT 8 9 35 36 +CONECT 9 10 37 38 +CONECT 10 11 39 40 +CONECT 11 12 41 42 +CONECT 12 13 43 44 +CONECT 13 14 17 +CONECT 14 15 15 45 +CONECT 15 16 46 +CONECT 16 17 17 18 +CONECT 17 47 +CONECT 18 48 49 50 +END diff --git a/structures_3d/QWLSTCVUGYAKLE-UHFFFAOYSA-M.sdf b/structures_3d/QWLSTCVUGYAKLE-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..18d26633ed7bd0fcf003e838e0b145d40fdea149 --- /dev/null +++ b/structures_3d/QWLSTCVUGYAKLE-UHFFFAOYSA-M.sdf @@ -0,0 +1,105 @@ + + RDKit 3D + + 50 49 0 0 0 0 0 0 0 0999 V2000 + 7.7254 0.9319 -1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5531 0.4559 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3013 1.2944 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1232 0.9359 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5547 -0.4610 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3777 -0.8204 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1242 0.0182 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0524 -0.4651 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3060 0.3723 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4831 0.0095 1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9805 -1.4364 1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4651 -1.8551 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6134 -1.0630 -0.0239 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9220 -1.2017 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6657 -0.2784 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7951 0.3968 -1.1034 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5575 -0.0981 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1575 1.4694 -2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4942 0.8597 -2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6095 0.3180 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9769 1.9727 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3626 -0.5974 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8268 0.5150 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9989 1.1927 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5429 2.3532 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3411 1.6861 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4314 1.0195 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2454 -0.5441 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3372 -1.2111 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1367 -1.8792 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6810 -0.7189 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8557 -0.0410 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3219 1.0713 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2509 -1.5181 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2155 -0.4062 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0688 1.4315 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5988 0.2815 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3136 0.6926 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1949 0.2038 2.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1899 -2.1226 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8018 -1.5597 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6663 -1.7753 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7773 -2.9061 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1524 -1.9437 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7085 -0.0113 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6717 0.2251 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7083 1.0432 -2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2542 1.9652 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7816 2.1987 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 17 13 1 0 + 1 20 1 0 + 1 21 1 0 + 1 22 1 0 + 2 23 1 0 + 2 24 1 0 + 3 25 1 0 + 3 26 1 0 + 4 27 1 0 + 4 28 1 0 + 5 29 1 0 + 5 30 1 0 + 6 31 1 0 + 6 32 1 0 + 7 33 1 0 + 7 34 1 0 + 8 35 1 0 + 8 36 1 0 + 9 37 1 0 + 9 38 1 0 + 10 39 1 0 + 10 40 1 0 + 11 41 1 0 + 11 42 1 0 + 12 43 1 0 + 12 44 1 0 + 14 45 1 0 + 15 46 1 0 + 17 47 1 0 + 18 48 1 0 + 18 49 1 0 + 18 50 1 0 +M CHG 2 16 1 19 -1 +M END diff --git a/structures_3d/QWLSTCVUGYAKLE-UHFFFAOYSA-M.xyz b/structures_3d/QWLSTCVUGYAKLE-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0cc572a3804cf437203dfdac67c9cacfb0856a45 --- /dev/null +++ b/structures_3d/QWLSTCVUGYAKLE-UHFFFAOYSA-M.xyz @@ -0,0 +1,52 @@ +50 + +C 7.725396 0.931942 -1.474871 +C 6.553100 0.455941 -0.630193 +C 5.301314 1.294353 -0.892190 +C 4.123159 0.935871 0.019783 +C 3.554715 -0.460995 -0.244277 +C 2.377661 -0.820404 0.668759 +C 1.124249 0.018215 0.408281 +C -0.052364 -0.465098 1.261122 +C -1.305995 0.372308 1.000126 +C -2.483118 0.009544 1.910558 +C -2.980522 -1.436449 1.813916 +C -3.465064 -1.855107 0.428343 +N -4.613422 -1.063021 -0.023923 +C -5.922023 -1.201676 0.414435 +C -6.665657 -0.278368 -0.264026 +N -5.795089 0.396790 -1.103398 +C -4.557498 -0.098114 -0.955017 +C -6.157459 1.469365 -2.020644 +Br 0.000000 0.000000 0.000000 +H 7.494177 0.859690 -2.542431 +H 8.609462 0.317996 -1.276199 +H 7.976893 1.972680 -1.246859 +H 6.362615 -0.597442 -0.860453 +H 6.826777 0.514980 0.429469 +H 4.998914 1.192677 -1.941608 +H 5.542867 2.353160 -0.735268 +H 3.341065 1.686055 -0.141765 +H 4.431377 1.019514 1.068900 +H 3.245357 -0.544118 -1.293114 +H 4.337224 -1.211067 -0.084097 +H 2.136673 -1.879219 0.511233 +H 2.681011 -0.718904 1.717902 +H 0.855735 -0.040977 -0.653361 +H 1.321900 1.071287 0.636464 +H -0.250883 -1.518076 1.032089 +H 0.215501 -0.406240 2.322903 +H -1.068780 1.431502 1.161677 +H -1.598843 0.281541 -0.051437 +H -3.313558 0.692636 1.694651 +H -2.194862 0.203810 2.951447 +H -2.189881 -2.122634 2.137506 +H -3.801823 -1.559707 2.530818 +H -2.666288 -1.775326 -0.316292 +H -3.777261 -2.906090 0.448348 +H -6.152357 -1.943699 1.159575 +H -7.708545 -0.011266 -0.261070 +H -3.671730 0.225092 -1.489557 +H -6.708310 1.043216 -2.863372 +H -5.254195 1.965179 -2.386308 +H -6.781616 2.198653 -1.496911 diff --git a/structures_3d/QXMCPIHCCMPSPE-UHFFFAOYSA-N.pdb b/structures_3d/QXMCPIHCCMPSPE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9c526f3731ea44963fa4e0f1882ba7dd9fb9b49e --- /dev/null +++ b/structures_3d/QXMCPIHCCMPSPE-UHFFFAOYSA-N.pdb @@ -0,0 +1,240 @@ +HETATM 1 N1 UNL 1 -8.446 -3.101 2.224 1.00 0.00 N +HETATM 2 C1 UNL 1 -8.041 -2.014 2.144 1.00 0.00 C +HETATM 3 C2 UNL 1 -7.552 -0.637 2.041 1.00 0.00 C +HETATM 4 O1 UNL 1 -6.238 -0.595 1.450 1.00 0.00 O +HETATM 5 C3 UNL 1 -6.170 0.253 0.375 1.00 0.00 C +HETATM 6 C4 UNL 1 -6.116 1.654 0.561 1.00 0.00 C +HETATM 7 C5 UNL 1 -6.170 2.262 1.954 1.00 0.00 C +HETATM 8 C6 UNL 1 -5.530 3.628 2.114 1.00 0.00 C +HETATM 9 C7 UNL 1 -6.349 4.763 2.223 1.00 0.00 C +HETATM 10 C8 UNL 1 -5.766 6.022 2.321 1.00 0.00 C +HETATM 11 C9 UNL 1 -4.377 6.175 2.284 1.00 0.00 C +HETATM 12 C10 UNL 1 -3.532 5.053 2.169 1.00 0.00 C +HETATM 13 C11 UNL 1 -4.126 3.780 2.126 1.00 0.00 C +HETATM 14 O2 UNL 1 -3.395 2.625 2.101 1.00 0.00 O +HETATM 15 C12 UNL 1 -2.034 5.302 2.162 1.00 0.00 C +HETATM 16 C13 UNL 1 -1.262 4.620 1.053 1.00 0.00 C +HETATM 17 C14 UNL 1 -1.537 4.928 -0.290 1.00 0.00 C +HETATM 18 C15 UNL 1 -0.836 4.283 -1.315 1.00 0.00 C +HETATM 19 C16 UNL 1 0.151 3.337 -1.029 1.00 0.00 C +HETATM 20 C17 UNL 1 0.450 3.020 0.303 1.00 0.00 C +HETATM 21 C18 UNL 1 -0.265 3.665 1.323 1.00 0.00 C +HETATM 22 O3 UNL 1 -0.012 3.319 2.623 1.00 0.00 O +HETATM 23 C19 UNL 1 1.556 2.024 0.594 1.00 0.00 C +HETATM 24 C20 UNL 1 2.959 2.578 0.406 1.00 0.00 C +HETATM 25 C21 UNL 1 3.287 3.858 0.882 1.00 0.00 C +HETATM 26 C22 UNL 1 4.585 4.351 0.742 1.00 0.00 C +HETATM 27 C23 UNL 1 5.590 3.568 0.170 1.00 0.00 C +HETATM 28 C24 UNL 1 5.302 2.270 -0.274 1.00 0.00 C +HETATM 29 C25 UNL 1 3.979 1.797 -0.163 1.00 0.00 C +HETATM 30 O4 UNL 1 3.636 0.554 -0.629 1.00 0.00 O +HETATM 31 C26 UNL 1 6.430 1.433 -0.851 1.00 0.00 C +HETATM 32 C27 UNL 1 6.763 0.194 -0.033 1.00 0.00 C +HETATM 33 C28 UNL 1 6.883 0.295 1.363 1.00 0.00 C +HETATM 34 C29 UNL 1 7.057 -0.850 2.140 1.00 0.00 C +HETATM 35 C30 UNL 1 7.106 -2.114 1.550 1.00 0.00 C +HETATM 36 C31 UNL 1 7.050 -2.240 0.152 1.00 0.00 C +HETATM 37 C32 UNL 1 7.212 -3.615 -0.468 1.00 0.00 C +HETATM 38 C33 UNL 1 6.020 -4.153 -1.233 1.00 0.00 C +HETATM 39 C34 UNL 1 4.929 -4.774 -0.592 1.00 0.00 C +HETATM 40 C35 UNL 1 3.865 -5.327 -1.328 1.00 0.00 C +HETATM 41 C36 UNL 1 2.704 -6.079 -0.704 1.00 0.00 C +HETATM 42 C37 UNL 1 1.697 -5.236 0.058 1.00 0.00 C +HETATM 43 C38 UNL 1 0.981 -4.193 -0.556 1.00 0.00 C +HETATM 44 C39 UNL 1 -0.011 -3.464 0.128 1.00 0.00 C +HETATM 45 C40 UNL 1 -0.878 -2.411 -0.538 1.00 0.00 C +HETATM 46 C41 UNL 1 -2.241 -2.907 -0.994 1.00 0.00 C +HETATM 47 C42 UNL 1 -3.407 -2.130 -0.800 1.00 0.00 C +HETATM 48 C43 UNL 1 -4.667 -2.553 -1.258 1.00 0.00 C +HETATM 49 C44 UNL 1 -6.000 -1.834 -1.094 1.00 0.00 C +HETATM 50 C45 UNL 1 -6.018 -0.330 -0.904 1.00 0.00 C +HETATM 51 C46 UNL 1 -5.887 0.511 -2.021 1.00 0.00 C +HETATM 52 C47 UNL 1 -5.900 1.894 -1.853 1.00 0.00 C +HETATM 53 C48 UNL 1 -6.032 2.467 -0.585 1.00 0.00 C +HETATM 54 S1 UNL 1 -5.785 2.959 -3.278 1.00 0.00 S +HETATM 55 O5 UNL 1 -6.260 2.224 -4.429 1.00 0.00 O +HETATM 56 O6 UNL 1 -6.326 4.250 -2.911 1.00 0.00 O +HETATM 57 O7 UNL 1 -4.191 3.182 -3.455 1.00 0.00 O +HETATM 58 C49 UNL 1 -4.744 -3.819 -1.879 1.00 0.00 C +HETATM 59 C50 UNL 1 -3.602 -4.593 -2.085 1.00 0.00 C +HETATM 60 C51 UNL 1 -2.358 -4.142 -1.660 1.00 0.00 C +HETATM 61 S2 UNL 1 -3.760 -6.205 -2.816 1.00 0.00 S +HETATM 62 O8 UNL 1 -5.075 -6.717 -2.501 1.00 0.00 O +HETATM 63 O9 UNL 1 -2.566 -6.969 -2.526 1.00 0.00 O +HETATM 64 O10 UNL 1 -3.718 -5.921 -4.403 1.00 0.00 O +HETATM 65 O11 UNL 1 -3.231 -0.951 -0.130 1.00 0.00 O +HETATM 66 C52 UNL 1 -0.279 -3.802 1.467 1.00 0.00 C +HETATM 67 C53 UNL 1 0.416 -4.842 2.087 1.00 0.00 C +HETATM 68 C54 UNL 1 1.397 -5.558 1.390 1.00 0.00 C +HETATM 69 S3 UNL 1 -0.010 -5.339 3.734 1.00 0.00 S +HETATM 70 O12 UNL 1 -0.083 -6.781 3.767 1.00 0.00 O +HETATM 71 O13 UNL 1 -1.109 -4.519 4.200 1.00 0.00 O +HETATM 72 O14 UNL 1 1.262 -4.894 4.628 1.00 0.00 O +HETATM 73 O15 UNL 1 1.216 -3.963 -1.882 1.00 0.00 O +HETATM 74 C55 UNL 1 3.894 -5.210 -2.731 1.00 0.00 C +HETATM 75 C56 UNL 1 4.956 -4.569 -3.372 1.00 0.00 C +HETATM 76 C57 UNL 1 6.017 -4.052 -2.633 1.00 0.00 C +HETATM 77 S4 UNL 1 4.913 -4.393 -5.134 1.00 0.00 S +HETATM 78 O16 UNL 1 3.591 -3.934 -5.506 1.00 0.00 O +HETATM 79 O17 UNL 1 6.105 -3.701 -5.576 1.00 0.00 O +HETATM 80 O18 UNL 1 5.068 -5.903 -5.681 1.00 0.00 O +HETATM 81 O19 UNL 1 4.965 -4.832 0.775 1.00 0.00 O +HETATM 82 C58 UNL 1 6.913 -1.072 -0.623 1.00 0.00 C +HETATM 83 O20 UNL 1 6.926 -1.209 -1.981 1.00 0.00 O +HETATM 84 S5 UNL 1 7.164 -0.682 3.903 1.00 0.00 S +HETATM 85 O21 UNL 1 6.276 0.385 4.310 1.00 0.00 O +HETATM 86 O22 UNL 1 7.089 -1.994 4.508 1.00 0.00 O +HETATM 87 O23 UNL 1 8.680 -0.182 4.152 1.00 0.00 O +HETATM 88 S6 UNL 1 4.976 5.991 1.287 1.00 0.00 S +HETATM 89 O24 UNL 1 6.054 5.892 2.242 1.00 0.00 O +HETATM 90 O25 UNL 1 3.739 6.678 1.595 1.00 0.00 O +HETATM 91 O26 UNL 1 5.549 6.717 -0.035 1.00 0.00 O +HETATM 92 S7 UNL 1 -1.248 4.606 -3.014 1.00 0.00 S +HETATM 93 O27 UNL 1 -2.611 5.105 -3.036 1.00 0.00 O +HETATM 94 O28 UNL 1 -0.133 5.316 -3.602 1.00 0.00 O +HETATM 95 O29 UNL 1 -1.326 3.136 -3.679 1.00 0.00 O +HETATM 96 S8 UNL 1 -6.787 7.460 2.529 1.00 0.00 S +HETATM 97 O30 UNL 1 -8.103 7.022 2.943 1.00 0.00 O +HETATM 98 O31 UNL 1 -6.584 8.316 1.384 1.00 0.00 O +HETATM 99 O32 UNL 1 -6.167 8.195 3.825 1.00 0.00 O +HETATM 100 H1 UNL 1 -7.471 -0.203 3.043 1.00 0.00 H +HETATM 101 H2 UNL 1 -8.279 -0.003 1.506 1.00 0.00 H +HETATM 102 H3 UNL 1 -7.223 2.315 2.253 1.00 0.00 H +HETATM 103 H4 UNL 1 -5.685 1.589 2.674 1.00 0.00 H +HETATM 104 H5 UNL 1 -7.432 4.658 2.225 1.00 0.00 H +HETATM 105 H6 UNL 1 -3.953 7.176 2.353 1.00 0.00 H +HETATM 106 H7 UNL 1 -2.458 2.798 2.304 1.00 0.00 H +HETATM 107 H8 UNL 1 -1.658 5.024 3.153 1.00 0.00 H +HETATM 108 H9 UNL 1 -1.836 6.377 2.065 1.00 0.00 H +HETATM 109 H10 UNL 1 -2.307 5.661 -0.533 1.00 0.00 H +HETATM 110 H11 UNL 1 0.691 2.845 -1.839 1.00 0.00 H +HETATM 111 H12 UNL 1 0.383 4.103 3.054 1.00 0.00 H +HETATM 112 H13 UNL 1 1.381 1.165 -0.067 1.00 0.00 H +HETATM 113 H14 UNL 1 1.476 1.634 1.614 1.00 0.00 H +HETATM 114 H15 UNL 1 2.532 4.479 1.353 1.00 0.00 H +HETATM 115 H16 UNL 1 6.596 3.976 0.082 1.00 0.00 H +HETATM 116 H17 UNL 1 4.352 -0.074 -0.432 1.00 0.00 H +HETATM 117 H18 UNL 1 6.129 1.173 -1.872 1.00 0.00 H +HETATM 118 H19 UNL 1 7.345 2.029 -0.947 1.00 0.00 H +HETATM 119 H20 UNL 1 6.817 1.266 1.855 1.00 0.00 H +HETATM 120 H21 UNL 1 7.211 -3.004 2.168 1.00 0.00 H +HETATM 121 H22 UNL 1 7.482 -4.344 0.304 1.00 0.00 H +HETATM 122 H23 UNL 1 8.092 -3.588 -1.124 1.00 0.00 H +HETATM 123 H24 UNL 1 2.153 -6.630 -1.479 1.00 0.00 H +HETATM 124 H25 UNL 1 3.126 -6.857 -0.052 1.00 0.00 H +HETATM 125 H26 UNL 1 -0.978 -1.588 0.184 1.00 0.00 H +HETATM 126 H27 UNL 1 -0.372 -1.968 -1.405 1.00 0.00 H +HETATM 127 H28 UNL 1 -6.537 -2.324 -0.275 1.00 0.00 H +HETATM 128 H29 UNL 1 -6.608 -2.033 -1.990 1.00 0.00 H +HETATM 129 H30 UNL 1 -5.784 0.077 -3.017 1.00 0.00 H +HETATM 130 H31 UNL 1 -6.033 3.553 -0.488 1.00 0.00 H +HETATM 131 H32 UNL 1 -4.026 4.145 -3.258 1.00 0.00 H +HETATM 132 H33 UNL 1 -5.709 -4.206 -2.201 1.00 0.00 H +HETATM 133 H34 UNL 1 -1.474 -4.758 -1.833 1.00 0.00 H +HETATM 134 H35 UNL 1 -3.179 -6.631 -4.817 1.00 0.00 H +HETATM 135 H36 UNL 1 -4.005 -0.809 0.443 1.00 0.00 H +HETATM 136 H37 UNL 1 -1.064 -3.273 2.009 1.00 0.00 H +HETATM 137 H38 UNL 1 1.899 -6.396 1.881 1.00 0.00 H +HETATM 138 H39 UNL 1 0.916 -4.675 5.521 1.00 0.00 H +HETATM 139 H40 UNL 1 1.215 -3.004 -2.043 1.00 0.00 H +HETATM 140 H41 UNL 1 3.070 -5.610 -3.325 1.00 0.00 H +HETATM 141 H42 UNL 1 6.844 -3.563 -3.141 1.00 0.00 H +HETATM 142 H43 UNL 1 5.465 -5.854 -6.578 1.00 0.00 H +HETATM 143 H44 UNL 1 4.059 -4.954 1.106 1.00 0.00 H +HETATM 144 H45 UNL 1 7.365 -0.437 -2.380 1.00 0.00 H +HETATM 145 H46 UNL 1 9.030 -0.671 4.928 1.00 0.00 H +HETATM 146 H47 UNL 1 5.099 7.584 -0.120 1.00 0.00 H +HETATM 147 H48 UNL 1 -2.263 2.838 -3.694 1.00 0.00 H +HETATM 148 H49 UNL 1 -6.906 8.380 4.441 1.00 0.00 H +CONECT 1 2 2 2 +CONECT 2 3 +CONECT 3 4 100 101 +CONECT 4 5 +CONECT 5 6 50 50 +CONECT 6 7 53 53 +CONECT 7 8 102 103 +CONECT 8 9 13 13 +CONECT 9 10 10 104 +CONECT 10 11 96 +CONECT 11 12 12 105 +CONECT 12 13 15 +CONECT 13 14 +CONECT 14 106 +CONECT 15 16 107 108 +CONECT 16 17 21 21 +CONECT 17 18 18 109 +CONECT 18 19 92 +CONECT 19 20 20 110 +CONECT 20 21 23 +CONECT 21 22 +CONECT 22 111 +CONECT 23 24 112 113 +CONECT 24 25 29 29 +CONECT 25 26 26 114 +CONECT 26 27 88 +CONECT 27 28 28 115 +CONECT 28 29 31 +CONECT 29 30 +CONECT 30 116 +CONECT 31 32 117 118 +CONECT 32 33 33 82 +CONECT 33 34 119 +CONECT 34 35 35 84 +CONECT 35 36 120 +CONECT 36 37 82 82 +CONECT 37 38 121 122 +CONECT 38 39 76 76 +CONECT 39 40 40 81 +CONECT 40 41 74 +CONECT 41 42 123 124 +CONECT 42 43 68 68 +CONECT 43 44 44 73 +CONECT 44 45 66 +CONECT 45 46 125 126 +CONECT 46 47 60 60 +CONECT 47 48 48 65 +CONECT 48 49 58 +CONECT 49 50 127 128 +CONECT 50 51 +CONECT 51 52 52 129 +CONECT 52 53 54 +CONECT 53 130 +CONECT 54 55 55 56 56 +CONECT 54 57 +CONECT 57 131 +CONECT 58 59 59 132 +CONECT 59 60 61 +CONECT 60 133 +CONECT 61 62 62 63 63 +CONECT 61 64 +CONECT 64 134 +CONECT 65 135 +CONECT 66 67 67 136 +CONECT 67 68 69 +CONECT 68 137 +CONECT 69 70 70 71 71 +CONECT 69 72 +CONECT 72 138 +CONECT 73 139 +CONECT 74 75 75 140 +CONECT 75 76 77 +CONECT 76 141 +CONECT 77 78 78 79 79 +CONECT 77 80 +CONECT 80 142 +CONECT 81 143 +CONECT 82 83 +CONECT 83 144 +CONECT 84 85 85 86 86 +CONECT 84 87 +CONECT 87 145 +CONECT 88 89 89 90 90 +CONECT 88 91 +CONECT 91 146 +CONECT 92 93 93 94 94 +CONECT 92 95 +CONECT 95 147 +CONECT 96 97 97 98 98 +CONECT 96 99 +CONECT 99 148 +END diff --git a/structures_3d/QXMCPIHCCMPSPE-UHFFFAOYSA-N.sdf b/structures_3d/QXMCPIHCCMPSPE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d0bb489562ade896833a8cc892bce7884ebb8bf9 --- /dev/null +++ b/structures_3d/QXMCPIHCCMPSPE-UHFFFAOYSA-N.sdf @@ -0,0 +1,309 @@ + + RDKit 3D + +148156 0 0 0 0 0 0 0 0999 V2000 + -8.4458 -3.1011 2.2242 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0411 -2.0141 2.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5518 -0.6366 2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2383 -0.5952 1.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1697 0.2525 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1156 1.6541 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1703 2.2623 1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5296 3.6276 2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3490 4.7625 2.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7661 6.0216 2.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3766 6.1750 2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5319 5.0531 2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1263 3.7802 2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3951 2.6251 2.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0336 5.3016 2.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2621 4.6197 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5371 4.9282 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8365 4.2831 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1511 3.3374 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4504 3.0203 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2650 3.6648 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0117 3.3188 2.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5557 2.0241 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9590 2.5776 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2874 3.8581 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5848 4.3505 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5897 3.5680 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3016 2.2699 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9792 1.7967 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6362 0.5545 -0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4301 1.4332 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7630 0.1940 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8831 0.2954 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0570 -0.8504 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1063 -2.1139 1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0497 -2.2397 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2124 -3.6146 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0200 -4.1530 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9288 -4.7736 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8648 -5.3269 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7039 -6.0788 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6967 -5.2360 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9808 -4.1928 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0105 -3.4644 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8777 -2.4106 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2415 -2.9066 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4069 -2.1303 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6669 -2.5532 -1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9995 -1.8342 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0177 -0.3301 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8874 0.5105 -2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8998 1.8940 -1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0323 2.4671 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7853 2.9586 -3.2779 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2604 2.2238 -4.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3262 4.2501 -2.9107 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1909 3.1820 -3.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7440 -3.8193 -1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6017 -4.5930 -2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3576 -4.1415 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7596 -6.2052 -2.8161 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0748 -6.7169 -2.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5659 -6.9694 -2.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7178 -5.9212 -4.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2311 -0.9509 -0.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2789 -3.8024 1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4156 -4.8421 2.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3967 -5.5576 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0100 -5.3391 3.7337 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0827 -6.7814 3.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1090 -4.5193 4.1996 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2616 -4.8936 4.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2164 -3.9626 -1.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8937 -5.2104 -2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9560 -4.5685 -3.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0171 -4.0516 -2.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9131 -4.3933 -5.1342 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5911 -3.9345 -5.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1052 -3.7011 -5.5764 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0677 -5.9032 -5.6814 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9646 -4.8315 0.7747 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9128 -1.0715 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9262 -1.2087 -1.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1636 -0.6823 3.9029 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2764 0.3845 4.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0894 -1.9936 4.5083 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6804 -0.1820 4.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9764 5.9912 1.2869 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0538 5.8918 2.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7389 6.6780 1.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5495 6.7171 -0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2477 4.6064 -3.0139 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6107 5.1053 -3.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1332 5.3157 -3.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3255 3.1360 -3.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7867 7.4597 2.5289 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1034 7.0219 2.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5837 8.3162 1.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1670 8.1949 3.8246 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4712 -0.2028 3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2790 -0.0031 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2231 2.3152 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6845 1.5892 2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4322 4.6579 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9530 7.1761 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4584 2.7985 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6578 5.0244 3.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8356 6.3775 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3073 5.6614 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6910 2.8453 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3830 4.1026 3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3810 1.1651 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4762 1.6339 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5320 4.4788 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5964 3.9759 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3517 -0.0740 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1291 1.1725 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3453 2.0287 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8166 1.2664 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2114 -3.0039 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4819 -4.3441 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0916 -3.5882 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1530 -6.6301 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1262 -6.8571 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9781 -1.5881 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3718 -1.9678 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5370 -2.3241 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6082 -2.0326 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7838 0.0770 -3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0326 3.5533 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0259 4.1455 -3.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7092 -4.2064 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4742 -4.7583 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1787 -6.6306 -4.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0046 -0.8089 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0645 -3.2732 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8994 -6.3963 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9160 -4.6752 5.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2152 -3.0044 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0700 -5.6097 -3.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8439 -3.5631 -3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4648 -5.8542 -6.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0594 -4.9538 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3645 -0.4374 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0297 -0.6709 4.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0986 7.5844 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2632 2.8377 -3.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9055 8.3801 4.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 12 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 20 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 1 0 + 28 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 2 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 2 0 + 52 53 1 0 + 52 54 1 0 + 54 55 2 0 + 54 56 2 0 + 54 57 1 0 + 48 58 1 0 + 58 59 2 0 + 59 60 1 0 + 59 61 1 0 + 61 62 2 0 + 61 63 2 0 + 61 64 1 0 + 47 65 1 0 + 44 66 1 0 + 66 67 2 0 + 67 68 1 0 + 67 69 1 0 + 69 70 2 0 + 69 71 2 0 + 69 72 1 0 + 43 73 1 0 + 40 74 1 0 + 74 75 2 0 + 75 76 1 0 + 75 77 1 0 + 77 78 2 0 + 77 79 2 0 + 77 80 1 0 + 39 81 1 0 + 36 82 2 0 + 82 83 1 0 + 34 84 1 0 + 84 85 2 0 + 84 86 2 0 + 84 87 1 0 + 26 88 1 0 + 88 89 2 0 + 88 90 2 0 + 88 91 1 0 + 18 92 1 0 + 92 93 2 0 + 92 94 2 0 + 92 95 1 0 + 10 96 1 0 + 96 97 2 0 + 96 98 2 0 + 96 99 1 0 + 50 5 2 0 + 53 6 2 0 + 13 8 2 0 + 21 16 2 0 + 29 24 2 0 + 82 32 1 0 + 76 38 2 0 + 68 42 2 0 + 60 46 2 0 + 3100 1 0 + 3101 1 0 + 7102 1 0 + 7103 1 0 + 9104 1 0 + 11105 1 0 + 14106 1 0 + 15107 1 0 + 15108 1 0 + 17109 1 0 + 19110 1 0 + 22111 1 0 + 23112 1 0 + 23113 1 0 + 25114 1 0 + 27115 1 0 + 30116 1 0 + 31117 1 0 + 31118 1 0 + 33119 1 0 + 35120 1 0 + 37121 1 0 + 37122 1 0 + 41123 1 0 + 41124 1 0 + 45125 1 0 + 45126 1 0 + 49127 1 0 + 49128 1 0 + 51129 1 0 + 53130 1 0 + 57131 1 0 + 58132 1 0 + 60133 1 0 + 64134 1 0 + 65135 1 0 + 66136 1 0 + 68137 1 0 + 72138 1 0 + 73139 1 0 + 74140 1 0 + 76141 1 0 + 80142 1 0 + 81143 1 0 + 83144 1 0 + 87145 1 0 + 91146 1 0 + 95147 1 0 + 99148 1 0 +M END diff --git a/structures_3d/QXMCPIHCCMPSPE-UHFFFAOYSA-N.xyz b/structures_3d/QXMCPIHCCMPSPE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0baf935cd151952581f926f81b4946d5440108d2 --- /dev/null +++ b/structures_3d/QXMCPIHCCMPSPE-UHFFFAOYSA-N.xyz @@ -0,0 +1,150 @@ +148 + +N -8.445752 -3.101115 2.224184 +C -8.041125 -2.014056 2.144445 +C -7.551775 -0.636615 2.041474 +O -6.238325 -0.595189 1.450348 +C -6.169702 0.252525 0.375053 +C -6.115567 1.654066 0.561161 +C -6.170279 2.262261 1.954297 +C -5.529566 3.627592 2.113717 +C -6.349045 4.762537 2.222703 +C -5.766143 6.021576 2.320656 +C -4.376599 6.175040 2.284083 +C -3.531874 5.053061 2.169107 +C -4.126291 3.780230 2.125826 +O -3.395059 2.625143 2.100552 +C -2.033612 5.301559 2.161748 +C -1.262132 4.619739 1.053323 +C -1.537143 4.928184 -0.289902 +C -0.836490 4.283148 -1.315285 +C 0.151132 3.337407 -1.028692 +C 0.450433 3.020321 0.303470 +C -0.264992 3.664807 1.323300 +O -0.011673 3.318774 2.623160 +C 1.555749 2.024053 0.594140 +C 2.959018 2.577552 0.406328 +C 3.287350 3.858093 0.881832 +C 4.584829 4.350545 0.742473 +C 5.589736 3.567965 0.169798 +C 5.301566 2.269938 -0.274016 +C 3.979214 1.796724 -0.162879 +O 3.636212 0.554477 -0.628656 +C 6.430096 1.433171 -0.851407 +C 6.763006 0.194039 -0.032669 +C 6.883133 0.295361 1.363156 +C 7.057023 -0.850401 2.140132 +C 7.106338 -2.113889 1.550087 +C 7.049736 -2.239678 0.151790 +C 7.212415 -3.614559 -0.468452 +C 6.020048 -4.152988 -1.232740 +C 4.928777 -4.773614 -0.592275 +C 3.864826 -5.326916 -1.328256 +C 2.703924 -6.078808 -0.704347 +C 1.696698 -5.235983 0.058119 +C 0.980822 -4.192828 -0.555558 +C -0.010503 -3.464414 0.127533 +C -0.877666 -2.410606 -0.538127 +C -2.241468 -2.906616 -0.994493 +C -3.406942 -2.130284 -0.800124 +C -4.666870 -2.553248 -1.257543 +C -5.999539 -1.834172 -1.093655 +C -6.017710 -0.330062 -0.904222 +C -5.887409 0.510510 -2.020647 +C -5.899833 1.894015 -1.853304 +C -6.032254 2.467083 -0.584534 +S -5.785338 2.958553 -3.277872 +O -6.260445 2.223786 -4.429449 +O -6.326166 4.250087 -2.910680 +O -4.190862 3.182000 -3.455117 +C -4.743976 -3.819260 -1.878621 +C -3.601675 -4.593032 -2.084626 +C -2.357566 -4.141542 -1.660283 +S -3.759577 -6.205153 -2.816071 +O -5.074825 -6.716887 -2.500725 +O -2.565904 -6.969391 -2.525665 +O -3.717768 -5.921224 -4.403310 +O -3.231107 -0.950886 -0.129785 +C -0.278874 -3.802409 1.467103 +C 0.415642 -4.842069 2.086520 +C 1.396724 -5.557639 1.390355 +S -0.010010 -5.339148 3.733713 +O -0.082740 -6.781411 3.767039 +O -1.108986 -4.519258 4.199631 +O 1.261575 -4.893599 4.628209 +O 1.216437 -3.962625 -1.882432 +C 3.893696 -5.210376 -2.730964 +C 4.956039 -4.568535 -3.372059 +C 6.017119 -4.051556 -2.633286 +S 4.913148 -4.393301 -5.134212 +O 3.591134 -3.934489 -5.506402 +O 6.105190 -3.701110 -5.576367 +O 5.067698 -5.903183 -5.681383 +O 4.964647 -4.831510 0.774733 +C 6.912768 -1.071535 -0.623118 +O 6.926242 -1.208661 -1.980584 +S 7.163627 -0.682297 3.902876 +O 6.276397 0.384501 4.309923 +O 7.089423 -1.993635 4.508312 +O 8.680421 -0.181964 4.151629 +S 4.976424 5.991246 1.286945 +O 6.053835 5.891832 2.242281 +O 3.738860 6.677953 1.595159 +O 5.549476 6.717125 -0.035182 +S -1.247730 4.606396 -3.013871 +O -2.610742 5.105302 -3.036129 +O -0.133174 5.315748 -3.602246 +O -1.325511 3.136019 -3.678836 +S -6.786685 7.459654 2.528949 +O -8.103412 7.021929 2.942957 +O -6.583650 8.316180 1.384238 +O -6.166995 8.194875 3.824595 +H -7.471218 -0.202802 3.042842 +H -8.279041 -0.003099 1.505512 +H -7.223067 2.315156 2.252899 +H -5.684532 1.589198 2.674403 +H -7.432154 4.657889 2.224932 +H -3.952972 7.176129 2.353028 +H -2.458358 2.798469 2.304174 +H -1.657760 5.024419 3.152949 +H -1.835637 6.377458 2.064756 +H -2.307272 5.661377 -0.533269 +H 0.690955 2.845278 -1.838801 +H 0.382979 4.102635 3.053990 +H 1.381010 1.165109 -0.067415 +H 1.476220 1.633892 1.614349 +H 2.532000 4.478842 1.353491 +H 6.596357 3.975884 0.082447 +H 4.351687 -0.073982 -0.432287 +H 6.129116 1.172522 -1.872034 +H 7.345295 2.028680 -0.947332 +H 6.816623 1.266389 1.854721 +H 7.211353 -3.003940 2.167573 +H 7.481890 -4.344117 0.303538 +H 8.091569 -3.588192 -1.124237 +H 2.153043 -6.630062 -1.478511 +H 3.126209 -6.857070 -0.051968 +H -0.978115 -1.588124 0.183823 +H -0.371817 -1.967787 -1.405374 +H -6.536963 -2.324075 -0.274563 +H -6.608221 -2.032625 -1.990353 +H -5.783788 0.077000 -3.016689 +H -6.032616 3.553268 -0.488080 +H -4.025947 4.145476 -3.258145 +H -5.709192 -4.206406 -2.200625 +H -1.474201 -4.758318 -1.832903 +H -3.178712 -6.630635 -4.816667 +H -4.004638 -0.808918 0.442533 +H -1.064478 -3.273168 2.009061 +H 1.899400 -6.396304 1.880788 +H 0.916016 -4.675160 5.520783 +H 1.215216 -3.004393 -2.042913 +H 3.069970 -5.609676 -3.325115 +H 6.843890 -3.563131 -3.140710 +H 5.464756 -5.854153 -6.577903 +H 4.059419 -4.953771 1.106243 +H 7.364511 -0.437387 -2.379654 +H 9.029745 -0.670922 4.928134 +H 5.098633 7.584445 -0.120211 +H -2.263167 2.837679 -3.694146 +H -6.905547 8.380063 4.440827 diff --git a/structures_3d/QYPPJABKJHAVHS-UHFFFAOYSA-N.pdb b/structures_3d/QYPPJABKJHAVHS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a5bb9dd68084efa2bc871f9bb9dcb02c2d46430d --- /dev/null +++ b/structures_3d/QYPPJABKJHAVHS-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 -1.583 1.125 0.192 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.689 0.568 1.307 1.00 0.00 C +HETATM 3 C3 UNL 1 0.470 -0.304 0.824 1.00 0.00 C +HETATM 4 N1 UNL 1 1.327 0.481 -0.061 1.00 0.00 N +HETATM 5 C4 UNL 1 2.369 -0.080 -0.543 1.00 0.00 C +HETATM 6 N2 UNL 1 2.839 -1.336 -0.376 1.00 0.00 N +HETATM 7 N3 UNL 1 3.197 0.618 -1.350 1.00 0.00 N +HETATM 8 C5 UNL 1 -2.181 0.080 -0.750 1.00 0.00 C +HETATM 9 N4 UNL 1 -2.990 -0.903 -0.035 1.00 0.00 N +HETATM 10 H1 UNL 1 -1.010 1.843 -0.407 1.00 0.00 H +HETATM 11 H2 UNL 1 -2.395 1.699 0.657 1.00 0.00 H +HETATM 12 H3 UNL 1 -1.298 -0.013 2.010 1.00 0.00 H +HETATM 13 H4 UNL 1 -0.286 1.416 1.876 1.00 0.00 H +HETATM 14 H5 UNL 1 1.038 -0.638 1.700 1.00 0.00 H +HETATM 15 H6 UNL 1 0.085 -1.193 0.312 1.00 0.00 H +HETATM 16 H7 UNL 1 2.162 -1.980 0.013 1.00 0.00 H +HETATM 17 H8 UNL 1 3.238 -1.708 -1.230 1.00 0.00 H +HETATM 18 H9 UNL 1 4.166 0.516 -1.075 1.00 0.00 H +HETATM 19 H10 UNL 1 2.929 1.598 -1.337 1.00 0.00 H +HETATM 20 H11 UNL 1 -1.393 -0.435 -1.309 1.00 0.00 H +HETATM 21 H12 UNL 1 -2.812 0.588 -1.488 1.00 0.00 H +HETATM 22 H13 UNL 1 -3.446 -1.515 -0.711 1.00 0.00 H +HETATM 23 H14 UNL 1 -3.738 -0.423 0.464 1.00 0.00 H +CONECT 1 2 8 10 11 +CONECT 2 3 12 13 +CONECT 3 4 14 15 +CONECT 4 5 5 +CONECT 5 6 7 +CONECT 6 16 17 +CONECT 7 18 19 +CONECT 8 9 20 21 +CONECT 9 22 23 +END diff --git a/structures_3d/QYPPJABKJHAVHS-UHFFFAOYSA-N.sdf b/structures_3d/QYPPJABKJHAVHS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2a2f089bde45c11db31b96aec851b4b35cf33716 --- /dev/null +++ b/structures_3d/QYPPJABKJHAVHS-UHFFFAOYSA-N.sdf @@ -0,0 +1,50 @@ + + RDKit 3D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + -1.5829 1.1246 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6886 0.5678 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4695 -0.3043 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3270 0.4809 -0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3693 -0.0805 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8390 -1.3362 -0.3758 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1970 0.6181 -1.3498 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1810 0.0796 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9902 -0.9029 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0098 1.8434 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3948 1.6989 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2978 -0.0132 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2859 1.4157 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0383 -0.6384 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0849 -1.1935 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1617 -1.9804 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2381 -1.7084 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1664 0.5163 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9291 1.5979 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3930 -0.4352 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8124 0.5877 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4456 -1.5145 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7384 -0.4234 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 3 + 5 6 1 0 + 5 7 1 0 + 1 8 1 0 + 8 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 6 16 1 0 + 6 17 1 0 + 7 18 1 0 + 7 19 1 0 + 8 20 1 0 + 8 21 1 0 + 9 22 1 0 + 9 23 1 0 +M END diff --git a/structures_3d/QYPPJABKJHAVHS-UHFFFAOYSA-N.xyz b/structures_3d/QYPPJABKJHAVHS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..00e767b3a8fe52a675baf70689391dab0ebd434e --- /dev/null +++ b/structures_3d/QYPPJABKJHAVHS-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C -1.582891 1.124638 0.191909 +C -0.688566 0.567796 1.307281 +C 0.469517 -0.304252 0.823566 +N 1.327048 0.480857 -0.061426 +C 2.369279 -0.080484 -0.543487 +N 2.838960 -1.336160 -0.375832 +N 3.197023 0.618081 -1.349844 +C -2.181032 0.079630 -0.750325 +N -2.990210 -0.902948 -0.034927 +H -1.009787 1.843409 -0.406727 +H -2.394807 1.698874 0.656791 +H -1.297771 -0.013180 2.010007 +H -0.285887 1.415662 1.876020 +H 1.038310 -0.638429 1.699976 +H 0.084864 -1.193478 0.312362 +H 2.161734 -1.980358 0.012783 +H 3.238108 -1.708390 -1.229741 +H 4.166381 0.516273 -1.075197 +H 2.929143 1.597941 -1.336767 +H -1.393022 -0.435228 -1.308816 +H -2.812373 0.587665 -1.488153 +H -3.445649 -1.514550 -0.710938 +H -3.738373 -0.423368 0.464409 diff --git a/structures_3d/QZAYGJVTTNCVMB-UHFFFAOYSA-N.pdb b/structures_3d/QZAYGJVTTNCVMB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4e7a0934ae29ff062665074d8c1ca5ae5800962c --- /dev/null +++ b/structures_3d/QZAYGJVTTNCVMB-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 -3.256 0.764 0.028 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.879 -0.533 0.392 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.546 -0.907 0.179 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.597 -0.046 -0.374 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.001 1.256 -0.733 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.326 1.637 -0.524 1.00 0.00 C +HETATM 7 O1 UNL 1 -2.678 2.907 -0.885 1.00 0.00 O +HETATM 8 C7 UNL 1 0.645 -0.759 -0.440 1.00 0.00 C +HETATM 9 C8 UNL 1 0.406 -2.022 0.066 1.00 0.00 C +HETATM 10 N1 UNL 1 -0.907 -2.097 0.441 1.00 0.00 N +HETATM 11 C9 UNL 1 1.949 -0.241 -0.961 1.00 0.00 C +HETATM 12 C10 UNL 1 2.781 0.511 0.088 1.00 0.00 C +HETATM 13 N2 UNL 1 3.426 -0.376 1.060 1.00 0.00 N +HETATM 14 H1 UNL 1 -4.286 1.071 0.186 1.00 0.00 H +HETATM 15 H2 UNL 1 -3.598 -1.221 0.825 1.00 0.00 H +HETATM 16 H3 UNL 1 -0.295 1.958 -1.164 1.00 0.00 H +HETATM 17 H4 UNL 1 -3.619 3.035 -0.680 1.00 0.00 H +HETATM 18 H5 UNL 1 1.069 -2.866 0.204 1.00 0.00 H +HETATM 19 H6 UNL 1 -1.348 -2.906 0.855 1.00 0.00 H +HETATM 20 H7 UNL 1 1.746 0.441 -1.797 1.00 0.00 H +HETATM 21 H8 UNL 1 2.535 -1.066 -1.386 1.00 0.00 H +HETATM 22 H9 UNL 1 2.159 1.236 0.625 1.00 0.00 H +HETATM 23 H10 UNL 1 3.568 1.074 -0.426 1.00 0.00 H +HETATM 24 H11 UNL 1 4.041 -1.027 0.576 1.00 0.00 H +HETATM 25 H12 UNL 1 4.012 0.176 1.683 1.00 0.00 H +CONECT 1 2 6 6 14 +CONECT 2 3 3 15 +CONECT 3 4 10 +CONECT 4 5 5 8 +CONECT 5 6 16 +CONECT 6 7 +CONECT 7 17 +CONECT 8 9 9 11 +CONECT 9 10 18 +CONECT 10 19 +CONECT 11 12 20 21 +CONECT 12 13 22 23 +CONECT 13 24 25 +END diff --git a/structures_3d/QZAYGJVTTNCVMB-UHFFFAOYSA-N.sdf b/structures_3d/QZAYGJVTTNCVMB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b71c3334da9c7ba7c6afa5cb67aec595386ab7dc --- /dev/null +++ b/structures_3d/QZAYGJVTTNCVMB-UHFFFAOYSA-N.sdf @@ -0,0 +1,56 @@ + + RDKit 3D + + 25 26 0 0 0 0 0 0 0 0999 V2000 + -3.2565 0.7637 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8793 -0.5329 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5462 -0.9074 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5970 -0.0462 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0007 1.2563 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3264 1.6372 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6784 2.9072 -0.8848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6446 -0.7592 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4061 -2.0222 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9071 -2.0966 0.4409 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9495 -0.2409 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7810 0.5111 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4258 -0.3764 1.0597 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2857 1.0713 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5979 -1.2207 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2950 1.9582 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6188 3.0348 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0689 -2.8658 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3477 -2.9055 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7462 0.4413 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5354 -1.0664 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1590 1.2359 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5676 1.0745 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0410 -1.0271 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0116 0.1758 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 4 8 1 0 + 8 9 2 0 + 9 10 1 0 + 8 11 1 0 + 11 12 1 0 + 12 13 1 0 + 6 1 2 0 + 10 3 1 0 + 1 14 1 0 + 2 15 1 0 + 5 16 1 0 + 7 17 1 0 + 9 18 1 0 + 10 19 1 0 + 11 20 1 0 + 11 21 1 0 + 12 22 1 0 + 12 23 1 0 + 13 24 1 0 + 13 25 1 0 +M END diff --git a/structures_3d/QZAYGJVTTNCVMB-UHFFFAOYSA-N.xyz b/structures_3d/QZAYGJVTTNCVMB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..68330c69f55c2d11fd4551868e30af12d1ecceb7 --- /dev/null +++ b/structures_3d/QZAYGJVTTNCVMB-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C -3.256477 0.763680 0.027732 +C -2.879265 -0.532906 0.391933 +C -1.546173 -0.907441 0.179031 +C -0.597011 -0.046215 -0.373982 +C -1.000683 1.256286 -0.732512 +C -2.326420 1.637248 -0.524421 +O -2.678417 2.907238 -0.884804 +C 0.644562 -0.759155 -0.439872 +C 0.406057 -2.022190 0.065929 +N -0.907089 -2.096632 0.440851 +C 1.949462 -0.240874 -0.961494 +C 2.780983 0.511054 0.088453 +N 3.425811 -0.376375 1.059744 +H -4.285700 1.071326 0.185788 +H -3.597892 -1.220693 0.825171 +H -0.295034 1.958220 -1.163886 +H -3.618758 3.034798 -0.679973 +H 1.068885 -2.865780 0.204308 +H -1.347694 -2.905538 0.855145 +H 1.746184 0.441259 -1.796985 +H 2.535374 -1.066408 -1.385886 +H 2.159032 1.235942 0.625304 +H 3.567609 1.074469 -0.426336 +H 4.041022 -1.027109 0.575553 +H 4.011632 0.175795 1.683345 diff --git a/structures_3d/QZZGQOXRGFDEJP-UHFFFAOYSA-M.pdb b/structures_3d/QZZGQOXRGFDEJP-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..05350d57b6d6b60f10ab4dd80635c49d1adce5f4 --- /dev/null +++ b/structures_3d/QZZGQOXRGFDEJP-UHFFFAOYSA-M.pdb @@ -0,0 +1,58 @@ +HETATM 1 C1 UNL 1 -6.559 0.178 0.778 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.155 -0.012 0.287 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.891 -0.826 -0.818 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.583 -0.975 -1.291 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.511 -0.305 -0.685 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.787 0.512 0.415 1.00 0.00 C +HETATM 7 C7 UNL 1 -4.094 0.667 0.892 1.00 0.00 C +HETATM 8 N1 UNL 1 -1.211 -0.520 -1.174 1.00 0.00 N +HETATM 9 C8 UNL 1 0.054 -0.415 -0.566 1.00 0.00 C +HETATM 10 C9 UNL 1 1.165 -0.099 -1.364 1.00 0.00 C +HETATM 11 C10 UNL 1 2.452 0.055 -0.816 1.00 0.00 C +HETATM 12 C11 UNL 1 2.631 -0.109 0.577 1.00 0.00 C +HETATM 13 C12 UNL 1 1.522 -0.419 1.375 1.00 0.00 C +HETATM 14 C13 UNL 1 0.251 -0.565 0.808 1.00 0.00 C +HETATM 15 C14 UNL 1 3.910 0.040 1.133 1.00 0.00 C +HETATM 16 C15 UNL 1 4.997 0.345 0.309 1.00 0.00 C +HETATM 17 C16 UNL 1 4.829 0.522 -1.064 1.00 0.00 C +HETATM 18 C17 UNL 1 3.560 0.374 -1.623 1.00 0.00 C +HETATM 19 S1 UNL 1 6.637 0.566 1.047 1.00 0.00 S +HETATM 20 O1 UNL 1 6.331 1.076 2.381 1.00 0.00 O +HETATM 21 O2 UNL 1 7.273 1.528 0.150 1.00 0.00 O +HETATM 22 O3 UNL 1 7.170 -0.792 0.996 1.00 0.00 O1- +HETATM 23 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +HETATM 24 H1 UNL 1 -6.573 0.370 1.856 1.00 0.00 H +HETATM 25 H2 UNL 1 -7.160 -0.720 0.600 1.00 0.00 H +HETATM 26 H3 UNL 1 -7.025 1.024 0.262 1.00 0.00 H +HETATM 27 H4 UNL 1 -5.698 -1.356 -1.316 1.00 0.00 H +HETATM 28 H5 UNL 1 -3.404 -1.632 -2.137 1.00 0.00 H +HETATM 29 H6 UNL 1 -1.988 1.070 0.897 1.00 0.00 H +HETATM 30 H7 UNL 1 -4.270 1.325 1.739 1.00 0.00 H +HETATM 31 H8 UNL 1 -1.173 -0.774 -2.153 1.00 0.00 H +HETATM 32 H9 UNL 1 1.028 0.044 -2.433 1.00 0.00 H +HETATM 33 H10 UNL 1 1.642 -0.553 2.447 1.00 0.00 H +HETATM 34 H11 UNL 1 -0.577 -0.832 1.458 1.00 0.00 H +HETATM 35 H12 UNL 1 4.079 -0.078 2.201 1.00 0.00 H +HETATM 36 H13 UNL 1 5.687 0.772 -1.684 1.00 0.00 H +HETATM 37 H14 UNL 1 3.444 0.511 -2.695 1.00 0.00 H +CONECT 1 2 24 25 26 +CONECT 2 3 7 7 +CONECT 3 4 4 27 +CONECT 4 5 28 +CONECT 5 6 6 8 +CONECT 6 7 29 +CONECT 7 30 +CONECT 8 9 31 +CONECT 9 10 10 14 +CONECT 10 11 32 +CONECT 11 12 18 18 +CONECT 12 13 15 15 +CONECT 13 14 14 33 +CONECT 14 34 +CONECT 15 16 35 +CONECT 16 17 17 19 +CONECT 17 18 36 +CONECT 18 37 +CONECT 19 20 20 21 21 +CONECT 19 22 +END diff --git a/structures_3d/QZZGQOXRGFDEJP-UHFFFAOYSA-M.sdf b/structures_3d/QZZGQOXRGFDEJP-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8f49993706400a0e3bb2960f39dd43e9f04e326b --- /dev/null +++ b/structures_3d/QZZGQOXRGFDEJP-UHFFFAOYSA-M.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 37 38 0 0 0 0 0 0 0 0999 V2000 + -6.5588 0.1782 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1552 -0.0117 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8911 -0.8255 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5827 -0.9745 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5108 -0.3050 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7870 0.5119 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0937 0.6668 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2112 -0.5198 -1.1737 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0538 -0.4153 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1648 -0.0986 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4517 0.0554 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6307 -0.1095 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5217 -0.4187 1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2510 -0.5647 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9095 0.0399 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9969 0.3453 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8294 0.5220 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5595 0.3736 -1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6370 0.5662 1.0466 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3307 1.0763 2.3808 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2732 1.5280 0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1698 -0.7916 0.9963 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 + -6.5732 0.3697 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1598 -0.7197 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0246 1.0235 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6984 -1.3564 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4042 -1.6323 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9885 1.0702 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2702 1.3253 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1728 -0.7737 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0280 0.0441 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6422 -0.5528 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5771 -0.8318 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0785 -0.0781 2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6868 0.7718 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4440 0.5112 -2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 12 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 16 19 1 0 + 19 20 2 0 + 19 21 2 0 + 19 22 1 0 + 7 2 2 0 + 14 9 1 0 + 18 11 2 0 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 3 27 1 0 + 4 28 1 0 + 6 29 1 0 + 7 30 1 0 + 8 31 1 0 + 10 32 1 0 + 13 33 1 0 + 14 34 1 0 + 15 35 1 0 + 17 36 1 0 + 18 37 1 0 +M CHG 2 22 -1 23 1 +M END diff --git a/structures_3d/QZZGQOXRGFDEJP-UHFFFAOYSA-M.xyz b/structures_3d/QZZGQOXRGFDEJP-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9c9e7a9cf6ebddd2e31661a205643cd879a7a15a --- /dev/null +++ b/structures_3d/QZZGQOXRGFDEJP-UHFFFAOYSA-M.xyz @@ -0,0 +1,39 @@ +37 + +C -6.558812 0.178241 0.777800 +C -5.155242 -0.011666 0.287052 +C -4.891084 -0.825509 -0.817678 +C -3.582714 -0.974508 -1.290646 +C -2.510785 -0.304950 -0.685084 +C -2.786992 0.511855 0.415199 +C -4.093673 0.666848 0.891914 +N -1.211181 -0.519783 -1.173749 +C 0.053800 -0.415347 -0.566497 +C 1.164833 -0.098570 -1.364007 +C 2.451721 0.055422 -0.816422 +C 2.630696 -0.109473 0.576612 +C 1.521731 -0.418684 1.374526 +C 0.251024 -0.564703 0.808169 +C 3.909518 0.039940 1.132543 +C 4.996948 0.345290 0.309458 +C 4.829371 0.522033 -1.063838 +C 3.559521 0.373630 -1.623314 +S 6.637031 0.566236 1.046593 +O 6.330670 1.076280 2.380752 +O 7.273189 1.528000 0.149602 +O 7.169792 -0.791616 0.996295 +Na 0.000000 0.000000 0.000000 +H -6.573219 0.369707 1.855938 +H -7.159829 -0.719747 0.599941 +H -7.024621 1.023513 0.261982 +H -5.698439 -1.356370 -1.315985 +H -3.404201 -1.632284 -2.137325 +H -1.988495 1.070235 0.897075 +H -4.270162 1.325278 1.739241 +H -1.172768 -0.773658 -2.153486 +H 1.027983 0.044091 -2.433147 +H 1.642158 -0.552826 2.447268 +H -0.577055 -0.831831 1.458093 +H 4.078534 -0.078077 2.200588 +H 5.686765 0.771784 -1.683595 +H 3.443989 0.511221 -2.694946 diff --git a/structures_3d/RADKZDMFGJYCBB-UHFFFAOYSA-N.pdb b/structures_3d/RADKZDMFGJYCBB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9218eb8caf43aae2f640a77cfa0c0c9de7783800 --- /dev/null +++ b/structures_3d/RADKZDMFGJYCBB-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 N1 UNL 1 0.810 -1.788 0.284 1.00 0.00 N +HETATM 2 C1 UNL 1 1.658 -0.749 0.099 1.00 0.00 C +HETATM 3 C2 UNL 1 3.125 -1.060 0.129 1.00 0.00 C +HETATM 4 C3 UNL 1 1.204 0.549 -0.109 1.00 0.00 C +HETATM 5 O1 UNL 1 2.130 1.544 -0.287 1.00 0.00 O +HETATM 6 C4 UNL 1 -0.180 0.783 -0.127 1.00 0.00 C +HETATM 7 C5 UNL 1 -0.675 2.161 -0.347 1.00 0.00 C +HETATM 8 O2 UNL 1 0.103 3.096 -0.514 1.00 0.00 O +HETATM 9 C6 UNL 1 -1.083 -0.278 0.062 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.574 -0.091 0.053 1.00 0.00 C +HETATM 11 O3 UNL 1 -3.270 -1.310 0.265 1.00 0.00 O +HETATM 12 C8 UNL 1 -0.519 -1.534 0.261 1.00 0.00 C +HETATM 13 H1 UNL 1 3.589 -0.797 -0.827 1.00 0.00 H +HETATM 14 H2 UNL 1 3.615 -0.506 0.935 1.00 0.00 H +HETATM 15 H3 UNL 1 3.292 -2.128 0.303 1.00 0.00 H +HETATM 16 H4 UNL 1 1.655 2.395 -0.421 1.00 0.00 H +HETATM 17 H5 UNL 1 -1.762 2.332 -0.360 1.00 0.00 H +HETATM 18 H6 UNL 1 -2.892 0.307 -0.916 1.00 0.00 H +HETATM 19 H7 UNL 1 -2.866 0.599 0.852 1.00 0.00 H +HETATM 20 H8 UNL 1 -4.222 -1.107 0.246 1.00 0.00 H +HETATM 21 H9 UNL 1 -1.138 -2.416 0.416 1.00 0.00 H +CONECT 1 2 12 12 +CONECT 2 3 4 4 +CONECT 3 13 14 15 +CONECT 4 5 6 +CONECT 5 16 +CONECT 6 7 9 9 +CONECT 7 8 8 17 +CONECT 9 10 12 +CONECT 10 11 18 19 +CONECT 11 20 +CONECT 12 21 +END diff --git a/structures_3d/RADKZDMFGJYCBB-UHFFFAOYSA-N.sdf b/structures_3d/RADKZDMFGJYCBB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b9063901b4cd2727fe0f45272cf0af1536c639a8 --- /dev/null +++ b/structures_3d/RADKZDMFGJYCBB-UHFFFAOYSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 0.8100 -1.7884 0.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6577 -0.7490 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1250 -1.0601 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2037 0.5490 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1299 1.5435 -0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1801 0.7830 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6753 2.1613 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1032 3.0964 -0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0826 -0.2783 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5744 -0.0908 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2702 -1.3102 0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5191 -1.5344 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5892 -0.7974 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6153 -0.5060 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2922 -2.1282 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6546 2.3946 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7622 2.3322 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8917 0.3071 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8656 0.5994 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2216 -1.1075 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1380 -2.4163 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 2 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 6 9 2 0 + 9 10 1 0 + 10 11 1 0 + 9 12 1 0 + 12 1 2 0 + 3 13 1 0 + 3 14 1 0 + 3 15 1 0 + 5 16 1 0 + 7 17 1 0 + 10 18 1 0 + 10 19 1 0 + 11 20 1 0 + 12 21 1 0 +M END diff --git a/structures_3d/RADKZDMFGJYCBB-UHFFFAOYSA-N.xyz b/structures_3d/RADKZDMFGJYCBB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3b2b35770cb007e73eea32ede38874cff734f1ff --- /dev/null +++ b/structures_3d/RADKZDMFGJYCBB-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +N 0.810000 -1.788419 0.283730 +C 1.657736 -0.749014 0.099285 +C 3.124951 -1.060139 0.128975 +C 1.203727 0.548988 -0.108621 +O 2.129946 1.543534 -0.286811 +C -0.180061 0.783019 -0.126805 +C -0.675327 2.161329 -0.347375 +O 0.103175 3.096376 -0.513539 +C -1.082566 -0.278290 0.062069 +C -2.574406 -0.090848 0.053181 +O -3.270188 -1.310180 0.265116 +C -0.519105 -1.534353 0.261420 +H 3.589200 -0.797360 -0.826675 +H 3.615328 -0.506005 0.935395 +H 3.292179 -2.128160 0.303090 +H 1.654577 2.394610 -0.420503 +H -1.762225 2.332227 -0.359513 +H -2.891747 0.307093 -0.916146 +H -2.865552 0.599398 0.851588 +H -4.221594 -1.107472 0.245701 +H -1.138048 -2.416335 0.416439 diff --git a/structures_3d/RAGZEDHHTPQLAI-UHFFFAOYSA-L.pdb b/structures_3d/RAGZEDHHTPQLAI-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..99a5b5e49c8b8ed338dc4e2858552ec306197318 --- /dev/null +++ b/structures_3d/RAGZEDHHTPQLAI-UHFFFAOYSA-L.pdb @@ -0,0 +1,57 @@ +HETATM 1 C1 UNL 1 3.934 -0.813 -0.652 1.00 0.00 C +HETATM 2 C2 UNL 1 3.005 -0.450 -1.641 1.00 0.00 C +HETATM 3 C3 UNL 1 1.671 -0.191 -1.309 1.00 0.00 C +HETATM 4 C4 UNL 1 1.287 -0.301 0.021 1.00 0.00 C +HETATM 5 C5 UNL 1 2.210 -0.658 0.980 1.00 0.00 C +HETATM 6 C6 UNL 1 3.537 -0.920 0.682 1.00 0.00 C +HETATM 7 C7 UNL 1 1.551 -0.699 2.275 1.00 0.00 C +HETATM 8 O1 UNL 1 2.078 -0.980 3.335 1.00 0.00 O +HETATM 9 O2 UNL 1 0.244 -0.367 2.074 1.00 0.00 O +HETATM 10 C8 UNL 1 -0.049 -0.089 0.671 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.519 1.339 0.535 1.00 0.00 C +HETATM 12 C10 UNL 1 0.056 2.385 1.263 1.00 0.00 C +HETATM 13 C11 UNL 1 -0.316 3.721 1.029 1.00 0.00 C +HETATM 14 C12 UNL 1 -1.274 4.116 0.058 1.00 0.00 C +HETATM 15 C13 UNL 1 -1.850 3.005 -0.642 1.00 0.00 C +HETATM 16 C14 UNL 1 -1.495 1.648 -0.410 1.00 0.00 C +HETATM 17 O3 UNL 1 -2.104 0.660 -1.160 1.00 0.00 O +HETATM 18 C15 UNL 1 -2.029 -0.658 -0.755 1.00 0.00 C +HETATM 19 C16 UNL 1 -2.916 -1.607 -1.332 1.00 0.00 C +HETATM 20 C17 UNL 1 -2.921 -3.003 -1.007 1.00 0.00 C +HETATM 21 C18 UNL 1 -1.952 -3.346 -0.028 1.00 0.00 C +HETATM 22 C19 UNL 1 -1.057 -2.424 0.544 1.00 0.00 C +HETATM 23 C20 UNL 1 -1.077 -1.075 0.174 1.00 0.00 C +HETATM 24 I1 UNL 1 -1.721 -5.359 0.675 1.00 0.00 I +HETATM 25 O4 UNL 1 -3.710 -3.863 -1.540 1.00 0.00 O1- +HETATM 26 I2 UNL 1 -4.328 -0.866 -2.810 1.00 0.00 I +HETATM 27 I3 UNL 1 -3.344 3.387 -2.173 1.00 0.00 I +HETATM 28 O5 UNL 1 -1.581 5.342 -0.163 1.00 0.00 O1- +HETATM 29 I4 UNL 1 0.712 5.156 2.248 1.00 0.00 I +HETATM 30 H1 UNL 1 4.966 -1.010 -0.930 1.00 0.00 H +HETATM 31 H2 UNL 1 3.321 -0.368 -2.679 1.00 0.00 H +HETATM 32 H3 UNL 1 0.952 0.090 -2.076 1.00 0.00 H +HETATM 33 H4 UNL 1 4.237 -1.199 1.462 1.00 0.00 H +HETATM 34 H5 UNL 1 0.814 2.170 2.011 1.00 0.00 H +HETATM 35 H6 UNL 1 -0.330 -2.773 1.271 1.00 0.00 H +CONECT 1 2 2 6 30 +CONECT 2 3 31 +CONECT 3 4 4 32 +CONECT 4 5 10 +CONECT 5 6 6 7 +CONECT 6 33 +CONECT 7 8 8 9 +CONECT 9 10 +CONECT 10 11 23 +CONECT 11 12 16 16 +CONECT 12 13 13 34 +CONECT 13 14 29 +CONECT 14 15 15 28 +CONECT 15 16 27 +CONECT 16 17 +CONECT 17 18 +CONECT 18 19 23 23 +CONECT 19 20 20 26 +CONECT 20 21 25 +CONECT 21 22 22 24 +CONECT 22 23 35 +END diff --git a/structures_3d/RAGZEDHHTPQLAI-UHFFFAOYSA-L.sdf b/structures_3d/RAGZEDHHTPQLAI-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e37adcf4e4c95e8c09a3c6d940065cb07e1c01e5 --- /dev/null +++ b/structures_3d/RAGZEDHHTPQLAI-UHFFFAOYSA-L.sdf @@ -0,0 +1,80 @@ + + RDKit 3D + + 35 39 0 0 0 0 0 0 0 0999 V2000 + 3.9336 -0.8129 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0047 -0.4499 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6711 -0.1909 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2868 -0.3008 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2101 -0.6579 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5369 -0.9204 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5513 -0.6992 2.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0782 -0.9796 3.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2443 -0.3666 2.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0494 -0.0889 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5190 1.3385 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0562 2.3854 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3164 3.7213 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2741 4.1160 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8495 3.0049 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4951 1.6480 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1045 0.6604 -1.1599 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0287 -0.6583 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9164 -1.6069 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9212 -3.0034 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9516 -3.3461 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0567 -2.4241 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0774 -1.0750 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7213 -5.3594 0.6754 I 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7104 -3.8626 -1.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3281 -0.8665 -2.8096 I 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3443 3.3869 -2.1733 I 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5811 5.3417 -0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7116 5.1559 2.2480 I 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9655 -1.0102 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3213 -0.3681 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9523 0.0901 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2372 -1.1991 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8140 2.1701 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3298 -2.7729 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 21 24 1 0 + 20 25 1 0 + 19 26 1 0 + 15 27 1 0 + 14 28 1 0 + 13 29 1 0 + 6 1 1 0 + 10 4 1 0 + 23 10 1 0 + 16 11 2 0 + 23 18 2 0 + 1 30 1 0 + 2 31 1 0 + 3 32 1 0 + 6 33 1 0 + 12 34 1 0 + 22 35 1 0 +M CHG 2 25 -1 28 -1 +M END diff --git a/structures_3d/RAGZEDHHTPQLAI-UHFFFAOYSA-L.xyz b/structures_3d/RAGZEDHHTPQLAI-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ceaf6e5513ee518654a138766529cc3405b0e22e --- /dev/null +++ b/structures_3d/RAGZEDHHTPQLAI-UHFFFAOYSA-L.xyz @@ -0,0 +1,37 @@ +35 + +C 3.933598 -0.812860 -0.651783 +C 3.004656 -0.449891 -1.641343 +C 1.671149 -0.190906 -1.309053 +C 1.286811 -0.300804 0.020720 +C 2.210094 -0.657879 0.979704 +C 3.536917 -0.920402 0.681706 +C 1.551303 -0.699173 2.275308 +O 2.078194 -0.979570 3.334985 +O 0.244336 -0.366570 2.073580 +C -0.049436 -0.088858 0.671041 +C -0.518988 1.338547 0.534617 +C 0.056165 2.385435 1.263148 +C -0.316423 3.721300 1.028643 +C -1.274144 4.116026 0.058331 +C -1.849509 3.004899 -0.642053 +C -1.495122 1.647956 -0.410099 +O -2.104486 0.660441 -1.159864 +C -2.028686 -0.658286 -0.755044 +C -2.916416 -1.606901 -1.331896 +C -2.921222 -3.003444 -1.006582 +C -1.951558 -3.346050 -0.028363 +C -1.056669 -2.424079 0.543908 +C -1.077434 -1.074987 0.173683 +I -1.721341 -5.359404 0.675392 +O -3.710437 -3.862595 -1.540142 +I -4.328144 -0.866459 -2.809607 +I -3.344295 3.386903 -2.173253 +O -1.581106 5.341724 -0.163311 +I 0.711575 5.155930 2.248042 +H 4.965536 -1.010210 -0.929537 +H 3.321263 -0.368105 -2.678698 +H 0.952316 0.090115 -2.075800 +H 4.237239 -1.199082 1.461573 +H 0.814033 2.170135 2.010588 +H -0.329767 -2.772897 1.271461 diff --git a/structures_3d/RAXXELZNTBOGNW-UHFFFAOYSA-N.pdb b/structures_3d/RAXXELZNTBOGNW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fecf2f01b26d217f8a70e959de7f91f4b2cdb067 --- /dev/null +++ b/structures_3d/RAXXELZNTBOGNW-UHFFFAOYSA-N.pdb @@ -0,0 +1,15 @@ +HETATM 1 C1 UNL 1 0.239 0.931 0.289 1.00 0.00 C +HETATM 2 C2 UNL 1 1.220 0.086 -0.172 1.00 0.00 C +HETATM 3 N1 UNL 1 0.690 -1.132 -0.513 1.00 0.00 N +HETATM 4 C3 UNL 1 -0.596 -1.032 -0.265 1.00 0.00 C +HETATM 5 N2 UNL 1 -0.917 0.203 0.223 1.00 0.00 N +HETATM 6 H1 UNL 1 0.262 1.951 0.645 1.00 0.00 H +HETATM 7 H2 UNL 1 2.278 0.287 -0.275 1.00 0.00 H +HETATM 8 H3 UNL 1 -1.334 -1.808 -0.417 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.842 0.514 0.486 1.00 0.00 H +CONECT 1 2 2 5 6 +CONECT 2 3 7 +CONECT 3 4 4 +CONECT 4 5 8 +CONECT 5 9 +END diff --git a/structures_3d/RAXXELZNTBOGNW-UHFFFAOYSA-N.sdf b/structures_3d/RAXXELZNTBOGNW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ddb080c164302df30cc99e38579d6f7cdd942a41 --- /dev/null +++ b/structures_3d/RAXXELZNTBOGNW-UHFFFAOYSA-N.sdf @@ -0,0 +1,23 @@ + + RDKit 3D + + 9 9 0 0 0 0 0 0 0 0999 V2000 + 0.2386 0.9314 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2197 0.0857 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6898 -1.1316 -0.5131 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5958 -1.0319 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9167 0.2027 0.2231 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2618 1.9512 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2781 0.2873 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3336 -1.8085 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8418 0.5136 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 1 1 0 + 1 6 1 0 + 2 7 1 0 + 4 8 1 0 + 5 9 1 0 +M END diff --git a/structures_3d/RAXXELZNTBOGNW-UHFFFAOYSA-N.xyz b/structures_3d/RAXXELZNTBOGNW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f47392be18fcfee555e4ccdd10ad00c15fb1c990 --- /dev/null +++ b/structures_3d/RAXXELZNTBOGNW-UHFFFAOYSA-N.xyz @@ -0,0 +1,11 @@ +9 + +C 0.238559 0.931366 0.289007 +C 1.219714 0.085728 -0.171506 +N 0.689772 -1.131578 -0.513148 +C -0.595846 -1.031876 -0.265345 +N -0.916722 0.202743 0.223108 +H 0.261786 1.951190 0.644831 +H 2.278070 0.287265 -0.275486 +H -1.333552 -1.808469 -0.417188 +H -1.841782 0.513631 0.485727 diff --git a/structures_3d/RBACIKXCRWGCBB-UHFFFAOYSA-N.pdb b/structures_3d/RBACIKXCRWGCBB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e33881493cbb68d9a2f1e1cd291f3606c5219103 --- /dev/null +++ b/structures_3d/RBACIKXCRWGCBB-UHFFFAOYSA-N.pdb @@ -0,0 +1,18 @@ +HETATM 1 C1 UNL 1 1.476 0.395 0.262 1.00 0.00 C +HETATM 2 C2 UNL 1 0.609 -0.720 -0.301 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.821 -0.363 -0.565 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.664 0.413 0.413 1.00 0.00 C +HETATM 5 O1 UNL 1 -1.105 1.025 -0.760 1.00 0.00 O +HETATM 6 H1 UNL 1 2.503 0.040 0.399 1.00 0.00 H +HETATM 7 H2 UNL 1 1.506 1.255 -0.415 1.00 0.00 H +HETATM 8 H3 UNL 1 1.109 0.739 1.233 1.00 0.00 H +HETATM 9 H4 UNL 1 0.633 -1.573 0.386 1.00 0.00 H +HETATM 10 H5 UNL 1 1.055 -1.062 -1.242 1.00 0.00 H +HETATM 11 H6 UNL 1 -1.318 -1.082 -1.204 1.00 0.00 H +HETATM 12 H7 UNL 1 -2.733 0.240 0.420 1.00 0.00 H +HETATM 13 H8 UNL 1 -1.249 0.692 1.373 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 9 10 +CONECT 3 4 5 11 +CONECT 4 5 12 13 +END diff --git a/structures_3d/RBACIKXCRWGCBB-UHFFFAOYSA-N.sdf b/structures_3d/RBACIKXCRWGCBB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..66443dc15209a96df7c5d8f897424961fce30c98 --- /dev/null +++ b/structures_3d/RBACIKXCRWGCBB-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.4762 0.3954 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6089 -0.7196 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8213 -0.3633 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6641 0.4134 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1049 1.0253 -0.7605 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5026 0.0402 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5062 1.2555 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1087 0.7390 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6331 -1.5734 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0553 -1.0623 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3183 -1.0820 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7331 0.2398 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2491 0.6921 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 3 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 4 12 1 0 + 4 13 1 0 +M END diff --git a/structures_3d/RBACIKXCRWGCBB-UHFFFAOYSA-N.xyz b/structures_3d/RBACIKXCRWGCBB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..554483e50995ac9da52679d4188cb7bc4b27cece --- /dev/null +++ b/structures_3d/RBACIKXCRWGCBB-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C 1.476158 0.395370 0.261807 +C 0.608922 -0.719646 -0.300860 +C -0.821268 -0.363278 -0.564894 +C -1.664142 0.413362 0.413409 +O -1.104918 1.025276 -0.760468 +H 2.502563 0.040226 0.399413 +H 1.506227 1.255479 -0.414765 +H 1.108686 0.738960 1.233376 +H 0.633054 -1.573379 0.386128 +H 1.055264 -1.062264 -1.241953 +H -1.318330 -1.082009 -1.204475 +H -2.733133 0.239815 0.420433 +H -1.249083 0.692088 1.372847 diff --git a/structures_3d/RBLGBUMPFGNNFY-UHFFFAOYSA-L.pdb b/structures_3d/RBLGBUMPFGNNFY-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..13c7282b31f3565a462d8b4269c2dfac32335d30 --- /dev/null +++ b/structures_3d/RBLGBUMPFGNNFY-UHFFFAOYSA-L.pdb @@ -0,0 +1,53 @@ +HETATM 1 O1 UNL 1 -0.356 -0.827 -0.085 1.00 0.00 O +HETATM 2 C1 UNL 1 -1.304 -0.956 -1.160 1.00 0.00 C +HETATM 3 C2 UNL 1 -2.562 -1.695 -0.690 1.00 0.00 C +HETATM 4 N1 UNL 1 -3.365 -0.824 0.207 1.00 0.00 N1+ +HETATM 5 C3 UNL 1 -4.355 -0.055 -0.309 1.00 0.00 C +HETATM 6 C4 UNL 1 -5.128 0.751 0.518 1.00 0.00 C +HETATM 7 C5 UNL 1 -4.885 0.758 1.885 1.00 0.00 C +HETATM 8 C6 UNL 1 -3.876 -0.043 2.402 1.00 0.00 C +HETATM 9 C7 UNL 1 -3.125 -0.834 1.540 1.00 0.00 C +HETATM 10 C8 UNL 1 0.887 -0.263 -0.539 1.00 0.00 C +HETATM 11 C9 UNL 1 1.885 -0.188 0.621 1.00 0.00 C +HETATM 12 N2 UNL 1 3.186 0.343 0.151 1.00 0.00 N1+ +HETATM 13 C10 UNL 1 4.143 -0.513 -0.284 1.00 0.00 C +HETATM 14 C11 UNL 1 5.374 -0.037 -0.719 1.00 0.00 C +HETATM 15 C12 UNL 1 5.623 1.328 -0.698 1.00 0.00 C +HETATM 16 C13 UNL 1 4.639 2.193 -0.238 1.00 0.00 C +HETATM 17 C14 UNL 1 3.422 1.677 0.188 1.00 0.00 C +HETATM 18 H1 UNL 1 -1.557 0.043 -1.534 1.00 0.00 H +HETATM 19 H2 UNL 1 -0.842 -1.534 -1.968 1.00 0.00 H +HETATM 20 H3 UNL 1 -2.312 -2.603 -0.130 1.00 0.00 H +HETATM 21 H4 UNL 1 -3.197 -1.971 -1.539 1.00 0.00 H +HETATM 22 H5 UNL 1 -4.524 -0.094 -1.381 1.00 0.00 H +HETATM 23 H6 UNL 1 -5.925 1.366 0.101 1.00 0.00 H +HETATM 24 H7 UNL 1 -5.490 1.378 2.547 1.00 0.00 H +HETATM 25 H8 UNL 1 -3.685 -0.058 3.473 1.00 0.00 H +HETATM 26 H9 UNL 1 -2.332 -1.480 1.905 1.00 0.00 H +HETATM 27 H10 UNL 1 0.701 0.740 -0.942 1.00 0.00 H +HETATM 28 H11 UNL 1 1.296 -0.888 -1.341 1.00 0.00 H +HETATM 29 H12 UNL 1 2.051 -1.176 1.065 1.00 0.00 H +HETATM 30 H13 UNL 1 1.512 0.459 1.423 1.00 0.00 H +HETATM 31 H14 UNL 1 3.916 -1.576 -0.279 1.00 0.00 H +HETATM 32 H15 UNL 1 6.141 -0.727 -1.069 1.00 0.00 H +HETATM 33 H16 UNL 1 6.585 1.717 -1.032 1.00 0.00 H +HETATM 34 H17 UNL 1 4.827 3.265 -0.208 1.00 0.00 H +HETATM 35 H18 UNL 1 2.633 2.323 0.562 1.00 0.00 H +CONECT 1 2 10 +CONECT 2 3 18 19 +CONECT 3 4 20 21 +CONECT 4 5 5 9 +CONECT 5 6 22 +CONECT 6 7 7 23 +CONECT 7 8 24 +CONECT 8 9 9 25 +CONECT 9 26 +CONECT 10 11 27 28 +CONECT 11 12 29 30 +CONECT 12 13 13 17 +CONECT 13 14 31 +CONECT 14 15 15 32 +CONECT 15 16 33 +CONECT 16 17 17 34 +CONECT 17 35 +END diff --git a/structures_3d/RBLGBUMPFGNNFY-UHFFFAOYSA-L.sdf b/structures_3d/RBLGBUMPFGNNFY-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3d275b6696cf42a529a3fbb4864871d2bdaabcc0 --- /dev/null +++ b/structures_3d/RBLGBUMPFGNNFY-UHFFFAOYSA-L.sdf @@ -0,0 +1,77 @@ + + RDKit 3D + + 35 36 0 0 0 0 0 0 0 0999 V2000 + -0.3556 -0.8269 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3042 -0.9557 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5623 -1.6953 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3652 -0.8240 0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3548 -0.0550 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1282 0.7515 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8854 0.7581 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8762 -0.0433 2.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1253 -0.8340 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8869 -0.2626 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8846 -0.1879 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1856 0.3426 0.1512 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1428 -0.5131 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3738 -0.0374 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6230 1.3281 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6395 2.1931 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4218 1.6767 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5569 0.0425 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8417 -1.5336 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3123 -2.6029 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1971 -1.9711 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5239 -0.0936 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9246 1.3657 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4895 1.3783 2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6849 -0.0577 3.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3323 -1.4802 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7014 0.7397 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -0.8877 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0513 -1.1760 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5121 0.4591 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9163 -1.5758 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1406 -0.7269 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5852 1.7167 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8266 3.2651 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6326 2.3232 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 1 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 9 4 1 0 + 17 12 1 0 + 2 18 1 0 + 2 19 1 0 + 3 20 1 0 + 3 21 1 0 + 5 22 1 0 + 6 23 1 0 + 7 24 1 0 + 8 25 1 0 + 9 26 1 0 + 10 27 1 0 + 10 28 1 0 + 11 29 1 0 + 11 30 1 0 + 13 31 1 0 + 14 32 1 0 + 15 33 1 0 + 16 34 1 0 + 17 35 1 0 +M CHG 2 4 1 12 1 +M END diff --git a/structures_3d/RBLGBUMPFGNNFY-UHFFFAOYSA-L.xyz b/structures_3d/RBLGBUMPFGNNFY-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a04d5f0d12ff4af3592ec1d2793ce8200519bb2e --- /dev/null +++ b/structures_3d/RBLGBUMPFGNNFY-UHFFFAOYSA-L.xyz @@ -0,0 +1,37 @@ +35 + +O -0.355577 -0.826859 -0.085017 +C -1.304219 -0.955656 -1.159799 +C -2.562279 -1.695264 -0.690037 +N -3.365216 -0.823970 0.206892 +C -4.354813 -0.054993 -0.308558 +C -5.128221 0.751499 0.518024 +C -4.885372 0.758113 1.884995 +C -3.876218 -0.043310 2.401599 +C -3.125291 -0.833993 1.539988 +C 0.886858 -0.262578 -0.539114 +C 1.884575 -0.187924 0.620783 +N 3.185614 0.342592 0.151160 +C 4.142787 -0.513060 -0.284077 +C 5.373842 -0.037416 -0.719437 +C 5.622978 1.328073 -0.698295 +C 4.639465 2.193139 -0.238399 +C 3.421776 1.676714 0.188105 +H -1.556880 0.042549 -1.534013 +H -0.841733 -1.533626 -1.967871 +H -2.312334 -2.602869 -0.129787 +H -3.197140 -1.971134 -1.538654 +H -4.523888 -0.093552 -1.381248 +H -5.924586 1.365709 0.101221 +H -5.489506 1.378323 2.547201 +H -3.684854 -0.057672 3.472809 +H -2.332312 -1.480166 1.905317 +H 0.701363 0.739659 -0.942016 +H 1.296370 -0.887744 -1.341020 +H 2.051349 -1.176005 1.064741 +H 1.512112 0.459082 1.423108 +H 3.916251 -1.575833 -0.279215 +H 6.140624 -0.726926 -1.068532 +H 6.585242 1.716711 -1.032130 +H 4.826646 3.265138 -0.207573 +H 2.632586 2.323247 0.561810 diff --git a/structures_3d/RBTARNINKXHZNM-UHFFFAOYSA-K.pdb b/structures_3d/RBTARNINKXHZNM-UHFFFAOYSA-K.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fdd96652be481d6c8d84dc7165683f73f3ac5ea3 --- /dev/null +++ b/structures_3d/RBTARNINKXHZNM-UHFFFAOYSA-K.pdb @@ -0,0 +1,7 @@ +HETATM 1 CL1 UNL 1 -0.967 1.555 -0.054 1.00 0.00 CL +HETATM 2 FE1 UNL 1 0.623 0.100 0.218 1.00 0.00 FE +HETATM 3 CL2 UNL 1 1.559 -0.188 -0.140 1.00 0.00 CL +HETATM 4 CL3 UNL 1 -1.214 -1.467 -0.025 1.00 0.00 CL +CONECT 1 2 +CONECT 2 3 4 +END diff --git a/structures_3d/RBTARNINKXHZNM-UHFFFAOYSA-K.sdf b/structures_3d/RBTARNINKXHZNM-UHFFFAOYSA-K.sdf new file mode 100644 index 0000000000000000000000000000000000000000..70c432a3f1189a43876dbbed01541f08adbe83db --- /dev/null +++ b/structures_3d/RBTARNINKXHZNM-UHFFFAOYSA-K.sdf @@ -0,0 +1,12 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.9670 1.5555 -0.0541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6226 0.0998 0.2185 Fe 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5587 -0.1884 -0.1399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2143 -1.4669 -0.0245 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 +M END diff --git a/structures_3d/RBTARNINKXHZNM-UHFFFAOYSA-K.xyz b/structures_3d/RBTARNINKXHZNM-UHFFFAOYSA-K.xyz new file mode 100644 index 0000000000000000000000000000000000000000..39d89c6b7b44c9da0a9131520be4d7da8266e986 --- /dev/null +++ b/structures_3d/RBTARNINKXHZNM-UHFFFAOYSA-K.xyz @@ -0,0 +1,6 @@ +4 + +Cl -0.966955 1.555456 -0.054078 +Fe 0.622637 0.099839 0.218461 +Cl 1.558664 -0.188403 -0.139873 +Cl -1.214346 -1.466892 -0.024511 diff --git a/structures_3d/RBUJTRYJXATERJ-UHFFFAOYSA-N.pdb b/structures_3d/RBUJTRYJXATERJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9661077a36a21c19b8d8ffc531fe28cf0176a99a --- /dev/null +++ b/structures_3d/RBUJTRYJXATERJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,63 @@ +HETATM 1 C1 UNL 1 0.705 -2.516 -1.924 1.00 0.00 C +HETATM 2 C2 UNL 1 1.077 -1.162 -1.336 1.00 0.00 C +HETATM 3 N1 UNL 1 0.111 -0.613 -0.260 1.00 0.00 N1+ +HETATM 4 C3 UNL 1 0.482 -1.112 1.150 1.00 0.00 C +HETATM 5 C4 UNL 1 0.387 -2.612 1.359 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.365 -0.926 -0.639 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.455 -0.280 0.185 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.056 0.916 -0.244 1.00 0.00 C +HETATM 9 C8 UNL 1 -4.055 1.525 0.517 1.00 0.00 C +HETATM 10 C9 UNL 1 -4.476 0.943 1.709 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.907 -0.253 2.137 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.906 -0.865 1.379 1.00 0.00 C +HETATM 13 C12 UNL 1 0.256 0.958 -0.246 1.00 0.00 C +HETATM 14 C13 UNL 1 1.640 1.530 -0.029 1.00 0.00 C +HETATM 15 C14 UNL 1 2.095 1.823 1.268 1.00 0.00 C +HETATM 16 C15 UNL 1 3.372 2.347 1.474 1.00 0.00 C +HETATM 17 C16 UNL 1 4.207 2.598 0.389 1.00 0.00 C +HETATM 18 C17 UNL 1 3.762 2.337 -0.904 1.00 0.00 C +HETATM 19 C18 UNL 1 2.486 1.812 -1.114 1.00 0.00 C +HETATM 20 H1 UNL 1 0.552 -3.294 -1.177 1.00 0.00 H +HETATM 21 H2 UNL 1 -0.198 -2.452 -2.540 1.00 0.00 H +HETATM 22 H3 UNL 1 1.510 -2.855 -2.586 1.00 0.00 H +HETATM 23 H4 UNL 1 2.078 -1.195 -0.893 1.00 0.00 H +HETATM 24 H5 UNL 1 1.078 -0.442 -2.162 1.00 0.00 H +HETATM 25 H6 UNL 1 1.517 -0.814 1.342 1.00 0.00 H +HETATM 26 H7 UNL 1 -0.159 -0.586 1.864 1.00 0.00 H +HETATM 27 H8 UNL 1 0.497 -2.834 2.427 1.00 0.00 H +HETATM 28 H9 UNL 1 1.202 -3.136 0.853 1.00 0.00 H +HETATM 29 H10 UNL 1 -0.566 -3.038 1.039 1.00 0.00 H +HETATM 30 H11 UNL 1 -1.480 -0.619 -1.687 1.00 0.00 H +HETATM 31 H12 UNL 1 -1.495 -2.013 -0.615 1.00 0.00 H +HETATM 32 H13 UNL 1 -2.765 1.388 -1.181 1.00 0.00 H +HETATM 33 H14 UNL 1 -4.517 2.450 0.177 1.00 0.00 H +HETATM 34 H15 UNL 1 -5.261 1.414 2.298 1.00 0.00 H +HETATM 35 H16 UNL 1 -4.254 -0.715 3.060 1.00 0.00 H +HETATM 36 H17 UNL 1 -2.503 -1.810 1.733 1.00 0.00 H +HETATM 37 H18 UNL 1 -0.140 1.315 -1.205 1.00 0.00 H +HETATM 38 H19 UNL 1 -0.402 1.335 0.545 1.00 0.00 H +HETATM 39 H20 UNL 1 1.459 1.660 2.137 1.00 0.00 H +HETATM 40 H21 UNL 1 3.716 2.573 2.482 1.00 0.00 H +HETATM 41 H22 UNL 1 5.199 3.014 0.550 1.00 0.00 H +HETATM 42 H23 UNL 1 4.411 2.555 -1.751 1.00 0.00 H +HETATM 43 H24 UNL 1 2.162 1.648 -2.140 1.00 0.00 H +CONECT 1 2 20 21 22 +CONECT 2 3 23 24 +CONECT 3 4 6 13 +CONECT 4 5 25 26 +CONECT 5 27 28 29 +CONECT 6 7 30 31 +CONECT 7 8 8 12 +CONECT 8 9 32 +CONECT 9 10 10 33 +CONECT 10 11 34 +CONECT 11 12 12 35 +CONECT 12 36 +CONECT 13 14 37 38 +CONECT 14 15 15 19 +CONECT 15 16 39 +CONECT 16 17 17 40 +CONECT 17 18 41 +CONECT 18 19 19 42 +CONECT 19 43 +END diff --git a/structures_3d/RBUJTRYJXATERJ-UHFFFAOYSA-N.sdf b/structures_3d/RBUJTRYJXATERJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3fb66460391eda80dd8f503cab07cb2adf12249d --- /dev/null +++ b/structures_3d/RBUJTRYJXATERJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,93 @@ + + RDKit 3D + + 43 44 0 0 0 0 0 0 0 0999 V2000 + 0.7048 -2.5164 -1.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0770 -1.1618 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1105 -0.6126 -0.2596 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4821 -1.1120 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3866 -2.6124 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3652 -0.9260 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4551 -0.2802 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0559 0.9163 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0554 1.5249 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4762 0.9427 1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9065 -0.2532 2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9063 -0.8646 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2563 0.9579 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6400 1.5303 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0950 1.8230 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3721 2.3474 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2067 2.5983 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7624 2.3365 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4856 1.8120 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5519 -3.2944 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1975 -2.4520 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5103 -2.8547 -2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0779 -1.1952 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0779 -0.4425 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5169 -0.8135 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1590 -0.5861 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4972 -2.8339 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2021 -3.1356 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5656 -3.0385 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4801 -0.6193 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4952 -2.0125 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7650 1.3883 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5174 2.4499 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2611 1.4136 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2538 -0.7146 3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5033 -1.8105 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1404 1.3154 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4018 1.3354 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4591 1.6601 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7159 2.5731 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1992 3.0144 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4110 2.5553 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1621 1.6477 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 3 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 12 7 1 0 + 19 14 1 0 + 1 20 1 0 + 1 21 1 0 + 1 22 1 0 + 2 23 1 0 + 2 24 1 0 + 4 25 1 0 + 4 26 1 0 + 5 27 1 0 + 5 28 1 0 + 5 29 1 0 + 6 30 1 0 + 6 31 1 0 + 8 32 1 0 + 9 33 1 0 + 10 34 1 0 + 11 35 1 0 + 12 36 1 0 + 13 37 1 0 + 13 38 1 0 + 15 39 1 0 + 16 40 1 0 + 17 41 1 0 + 18 42 1 0 + 19 43 1 0 +M CHG 1 3 1 +M END diff --git a/structures_3d/RBUJTRYJXATERJ-UHFFFAOYSA-N.xyz b/structures_3d/RBUJTRYJXATERJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f96767ca0372a08410878724b2f55d7ffadd0a82 --- /dev/null +++ b/structures_3d/RBUJTRYJXATERJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,45 @@ +43 + +C 0.704815 -2.516396 -1.924270 +C 1.076987 -1.161811 -1.335856 +N 0.110522 -0.612553 -0.259574 +C 0.482131 -1.111983 1.149703 +C 0.386559 -2.612382 1.359103 +C -1.365230 -0.926041 -0.638603 +C -2.455137 -0.280232 0.185416 +C -3.055864 0.916272 -0.243829 +C -4.055394 1.524921 0.516927 +C -4.476225 0.942687 1.709061 +C -3.906505 -0.253161 2.137333 +C -2.906265 -0.864569 1.378953 +C 0.256266 0.957930 -0.246245 +C 1.640046 1.530342 -0.028727 +C 2.095049 1.823048 1.268055 +C 3.372120 2.347426 1.474155 +C 4.206674 2.598274 0.388701 +C 3.762437 2.336505 -0.904467 +C 2.485581 1.812014 -1.114059 +H 0.551942 -3.294389 -1.177334 +H -0.197528 -2.451980 -2.540478 +H 1.510261 -2.854749 -2.585527 +H 2.077935 -1.195216 -0.892567 +H 1.077907 -0.442493 -2.161549 +H 1.516932 -0.813536 1.342024 +H -0.158984 -0.586116 1.864090 +H 0.497151 -2.833943 2.426612 +H 1.202134 -3.135578 0.852747 +H -0.565573 -3.038475 1.039198 +H -1.480062 -0.619326 -1.686696 +H -1.495183 -2.012501 -0.614503 +H -2.764992 1.388301 -1.180726 +H -4.517388 2.449894 0.176712 +H -5.261058 1.413560 2.297856 +H -4.253803 -0.714633 3.059967 +H -2.503325 -1.810479 1.732842 +H -0.140390 1.315376 -1.205219 +H -0.401812 1.335435 0.544596 +H 1.459067 1.660069 2.136528 +H 3.715936 2.573061 2.481847 +H 5.199213 3.014373 0.549868 +H 4.410980 2.555310 -1.750754 +H 2.162073 1.647742 -2.139785 diff --git a/structures_3d/RCINICONZNJXQF-MZXODVADSA-N.pdb b/structures_3d/RCINICONZNJXQF-MZXODVADSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b2cd37e35bc3f33efec2690335a83538bb9a50bc --- /dev/null +++ b/structures_3d/RCINICONZNJXQF-MZXODVADSA-N.pdb @@ -0,0 +1,169 @@ +HETATM 1 C1 UNL 1 1.602 0.999 2.837 1.00 0.00 C +HETATM 2 C2 UNL 1 0.534 -0.005 2.474 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.798 0.171 2.695 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.377 1.535 2.974 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.444 1.851 1.903 1.00 0.00 C +HETATM 6 O1 UNL 1 -3.612 2.085 2.260 1.00 0.00 O +HETATM 7 C6 UNL 1 -2.107 1.859 0.377 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.629 2.003 -0.017 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.401 2.244 -1.511 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.349 1.479 -2.411 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.719 0.867 -1.922 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.751 0.609 -0.355 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.424 -0.932 -0.053 1.00 0.00 C +HETATM 14 C13 UNL 1 -1.520 -1.587 1.095 1.00 0.00 C +HETATM 15 C14 UNL 1 -1.745 -1.042 2.545 1.00 0.00 C +HETATM 16 C15 UNL 1 -3.261 -0.865 2.847 1.00 0.00 C +HETATM 17 C16 UNL 1 -1.352 -2.069 3.667 1.00 0.00 C +HETATM 18 C17 UNL 1 -0.020 -1.587 0.636 1.00 0.00 C +HETATM 19 C18 UNL 1 1.011 -1.242 1.725 1.00 0.00 C +HETATM 20 O2 UNL 1 2.284 -0.936 1.113 1.00 0.00 O +HETATM 21 C19 UNL 1 3.077 -1.992 0.801 1.00 0.00 C +HETATM 22 O3 UNL 1 2.706 -3.159 0.735 1.00 0.00 O +HETATM 23 C20 UNL 1 4.538 -1.573 0.632 1.00 0.00 C +HETATM 24 C21 UNL 1 4.732 -0.663 -0.605 1.00 0.00 C +HETATM 25 C22 UNL 1 4.473 0.811 -0.308 1.00 0.00 C +HETATM 26 C23 UNL 1 5.115 1.480 0.747 1.00 0.00 C +HETATM 27 C24 UNL 1 4.863 2.833 0.992 1.00 0.00 C +HETATM 28 C25 UNL 1 3.991 3.541 0.171 1.00 0.00 C +HETATM 29 C26 UNL 1 3.375 2.900 -0.901 1.00 0.00 C +HETATM 30 C27 UNL 1 3.612 1.546 -1.136 1.00 0.00 C +HETATM 31 N1 UNL 1 6.080 -0.807 -1.163 1.00 0.00 N +HETATM 32 C28 UNL 1 6.363 -0.555 -2.486 1.00 0.00 C +HETATM 33 O4 UNL 1 5.516 -0.243 -3.316 1.00 0.00 O +HETATM 34 C29 UNL 1 7.795 -0.658 -2.877 1.00 0.00 C +HETATM 35 C30 UNL 1 8.272 0.192 -3.884 1.00 0.00 C +HETATM 36 C31 UNL 1 9.608 0.129 -4.282 1.00 0.00 C +HETATM 37 C32 UNL 1 10.469 -0.787 -3.683 1.00 0.00 C +HETATM 38 C33 UNL 1 9.996 -1.647 -2.688 1.00 0.00 C +HETATM 39 C34 UNL 1 8.660 -1.583 -2.284 1.00 0.00 C +HETATM 40 O5 UNL 1 5.385 -2.741 0.549 1.00 0.00 O +HETATM 41 O6 UNL 1 -1.844 -3.004 1.157 1.00 0.00 O +HETATM 42 O7 UNL 1 -3.775 -1.519 0.029 1.00 0.00 O +HETATM 43 C35 UNL 1 -4.032 -2.678 -0.625 1.00 0.00 C +HETATM 44 O8 UNL 1 -3.197 -3.349 -1.213 1.00 0.00 O +HETATM 45 C36 UNL 1 -5.466 -3.052 -0.494 1.00 0.00 C +HETATM 46 C37 UNL 1 -6.405 -2.213 0.126 1.00 0.00 C +HETATM 47 C38 UNL 1 -7.745 -2.605 0.219 1.00 0.00 C +HETATM 48 C39 UNL 1 -8.152 -3.830 -0.310 1.00 0.00 C +HETATM 49 C40 UNL 1 -7.224 -4.668 -0.928 1.00 0.00 C +HETATM 50 C41 UNL 1 -5.882 -4.283 -1.020 1.00 0.00 C +HETATM 51 C42 UNL 1 -2.278 -0.219 -2.985 1.00 0.00 C +HETATM 52 O9 UNL 1 -0.878 0.128 -2.719 1.00 0.00 O +HETATM 53 O10 UNL 1 -3.876 1.664 -2.318 1.00 0.00 O +HETATM 54 C43 UNL 1 -5.019 0.960 -2.554 1.00 0.00 C +HETATM 55 O11 UNL 1 -5.115 -0.255 -2.489 1.00 0.00 O +HETATM 56 C44 UNL 1 -6.126 1.882 -2.960 1.00 0.00 C +HETATM 57 O12 UNL 1 -0.015 3.064 0.712 1.00 0.00 O +HETATM 58 C45 UNL 1 -2.840 3.184 -0.058 1.00 0.00 C +HETATM 59 O13 UNL 1 -1.907 1.497 4.300 1.00 0.00 O +HETATM 60 C46 UNL 1 -2.166 2.712 4.847 1.00 0.00 C +HETATM 61 O14 UNL 1 -1.906 3.794 4.340 1.00 0.00 O +HETATM 62 C47 UNL 1 -2.828 2.535 6.176 1.00 0.00 C +HETATM 63 H1 UNL 1 2.443 0.488 3.317 1.00 0.00 H +HETATM 64 H2 UNL 1 1.968 1.515 1.948 1.00 0.00 H +HETATM 65 H3 UNL 1 1.266 1.746 3.561 1.00 0.00 H +HETATM 66 H4 UNL 1 -0.625 2.325 2.917 1.00 0.00 H +HETATM 67 H5 UNL 1 -0.084 1.105 0.240 1.00 0.00 H +HETATM 68 H6 UNL 1 -0.489 3.316 -1.731 1.00 0.00 H +HETATM 69 H7 UNL 1 0.638 2.010 -1.765 1.00 0.00 H +HETATM 70 H8 UNL 1 -1.444 2.046 -3.353 1.00 0.00 H +HETATM 71 H9 UNL 1 -3.815 0.691 -0.084 1.00 0.00 H +HETATM 72 H10 UNL 1 -1.969 -1.348 -0.945 1.00 0.00 H +HETATM 73 H11 UNL 1 -3.793 -0.242 2.133 1.00 0.00 H +HETATM 74 H12 UNL 1 -3.777 -1.835 2.823 1.00 0.00 H +HETATM 75 H13 UNL 1 -3.429 -0.444 3.844 1.00 0.00 H +HETATM 76 H14 UNL 1 -1.989 -2.962 3.644 1.00 0.00 H +HETATM 77 H15 UNL 1 -1.477 -1.617 4.659 1.00 0.00 H +HETATM 78 H16 UNL 1 -0.327 -2.426 3.621 1.00 0.00 H +HETATM 79 H17 UNL 1 0.125 -0.897 -0.205 1.00 0.00 H +HETATM 80 H18 UNL 1 0.246 -2.565 0.209 1.00 0.00 H +HETATM 81 H19 UNL 1 1.174 -2.061 2.428 1.00 0.00 H +HETATM 82 H20 UNL 1 4.838 -1.085 1.564 1.00 0.00 H +HETATM 83 H21 UNL 1 4.033 -0.991 -1.384 1.00 0.00 H +HETATM 84 H22 UNL 1 5.822 0.959 1.387 1.00 0.00 H +HETATM 85 H23 UNL 1 5.360 3.336 1.818 1.00 0.00 H +HETATM 86 H24 UNL 1 3.798 4.593 0.359 1.00 0.00 H +HETATM 87 H25 UNL 1 2.712 3.457 -1.557 1.00 0.00 H +HETATM 88 H26 UNL 1 3.137 1.069 -1.992 1.00 0.00 H +HETATM 89 H27 UNL 1 6.831 -0.955 -0.502 1.00 0.00 H +HETATM 90 H28 UNL 1 7.604 0.902 -4.361 1.00 0.00 H +HETATM 91 H29 UNL 1 9.976 0.792 -5.063 1.00 0.00 H +HETATM 92 H30 UNL 1 11.507 -0.841 -3.995 1.00 0.00 H +HETATM 93 H31 UNL 1 10.664 -2.371 -2.231 1.00 0.00 H +HETATM 94 H32 UNL 1 8.302 -2.286 -1.534 1.00 0.00 H +HETATM 95 H33 UNL 1 4.851 -3.423 0.092 1.00 0.00 H +HETATM 96 H34 UNL 1 -1.864 -3.360 0.242 1.00 0.00 H +HETATM 97 H35 UNL 1 -6.112 -1.254 0.546 1.00 0.00 H +HETATM 98 H36 UNL 1 -8.472 -1.953 0.695 1.00 0.00 H +HETATM 99 H37 UNL 1 -9.193 -4.140 -0.238 1.00 0.00 H +HETATM 100 H38 UNL 1 -7.540 -5.623 -1.338 1.00 0.00 H +HETATM 101 H39 UNL 1 -5.166 -4.941 -1.510 1.00 0.00 H +HETATM 102 H40 UNL 1 -2.545 0.001 -4.026 1.00 0.00 H +HETATM 103 H41 UNL 1 -2.509 -1.268 -2.812 1.00 0.00 H +HETATM 104 H42 UNL 1 -6.131 2.768 -2.317 1.00 0.00 H +HETATM 105 H43 UNL 1 -7.092 1.369 -2.850 1.00 0.00 H +HETATM 106 H44 UNL 1 -5.992 2.177 -4.006 1.00 0.00 H +HETATM 107 H45 UNL 1 -0.262 3.921 0.323 1.00 0.00 H +HETATM 108 H46 UNL 1 -3.929 3.087 0.027 1.00 0.00 H +HETATM 109 H47 UNL 1 -2.544 4.023 0.584 1.00 0.00 H +HETATM 110 H48 UNL 1 -2.633 3.491 -1.084 1.00 0.00 H +HETATM 111 H49 UNL 1 -2.844 3.493 6.698 1.00 0.00 H +HETATM 112 H50 UNL 1 -3.854 2.182 6.036 1.00 0.00 H +HETATM 113 H51 UNL 1 -2.262 1.823 6.786 1.00 0.00 H +CONECT 1 2 63 64 65 +CONECT 2 3 3 19 +CONECT 3 4 15 +CONECT 4 5 59 66 +CONECT 5 6 6 7 +CONECT 7 8 12 58 +CONECT 8 9 57 67 +CONECT 9 10 68 69 +CONECT 10 11 52 70 +CONECT 11 12 51 53 +CONECT 12 13 71 +CONECT 13 14 42 72 +CONECT 14 15 18 41 +CONECT 15 16 17 +CONECT 16 73 74 75 +CONECT 17 76 77 78 +CONECT 18 19 79 80 +CONECT 19 20 81 +CONECT 20 21 +CONECT 21 22 22 23 +CONECT 23 24 40 82 +CONECT 24 25 31 83 +CONECT 25 26 26 30 +CONECT 26 27 84 +CONECT 27 28 28 85 +CONECT 28 29 86 +CONECT 29 30 30 87 +CONECT 30 88 +CONECT 31 32 89 +CONECT 32 33 33 34 +CONECT 34 35 35 39 +CONECT 35 36 90 +CONECT 36 37 37 91 +CONECT 37 38 92 +CONECT 38 39 39 93 +CONECT 39 94 +CONECT 40 95 +CONECT 41 96 +CONECT 42 43 +CONECT 43 44 44 45 +CONECT 45 46 46 50 +CONECT 46 47 97 +CONECT 47 48 48 98 +CONECT 48 49 99 +CONECT 49 50 50 100 +CONECT 50 101 +CONECT 51 52 102 103 +CONECT 53 54 +CONECT 54 55 55 56 +CONECT 56 104 105 106 +CONECT 57 107 +CONECT 58 108 109 110 +CONECT 59 60 +CONECT 60 61 61 62 +CONECT 62 111 112 113 +END diff --git a/structures_3d/RCINICONZNJXQF-MZXODVADSA-N.sdf b/structures_3d/RCINICONZNJXQF-MZXODVADSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..226ae5b3df8f292df1545758ef3e35cf334c8f23 --- /dev/null +++ b/structures_3d/RCINICONZNJXQF-MZXODVADSA-N.sdf @@ -0,0 +1,237 @@ + + RDKit 3D + +113119 0 0 0 0 0 0 0 0999 V2000 + 1.6019 0.9994 2.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5336 -0.0050 2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7982 0.1705 2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3767 1.5351 2.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4437 1.8506 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6124 2.0845 2.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1073 1.8591 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6288 2.0029 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4005 2.2444 -1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3491 1.4791 -2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7189 0.8673 -1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7512 0.6092 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4242 -0.9320 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5204 -1.5867 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7447 -1.0424 2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2612 -0.8652 2.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3523 -2.0688 3.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0196 -1.5871 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0111 -1.2416 1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2845 -0.9361 1.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0771 -1.9921 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7059 -3.1589 0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5376 -1.5733 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7322 -0.6631 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4731 0.8114 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1152 1.4798 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8634 2.8325 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9911 3.5405 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3746 2.9004 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6121 1.5462 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0795 -0.8073 -1.1634 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3627 -0.5546 -2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5162 -0.2430 -3.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7953 -0.6581 -2.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2721 0.1915 -3.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6078 0.1285 -4.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4686 -0.7875 -3.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9957 -1.6465 -2.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6596 -1.5833 -2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3846 -2.7409 0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8439 -3.0041 1.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7754 -1.5186 0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0318 -2.6781 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1968 -3.3489 -1.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4659 -3.0520 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4053 -2.2128 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7445 -2.6050 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1520 -3.8302 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2235 -4.6682 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8817 -4.2832 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2776 -0.2189 -2.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8780 0.1281 -2.7192 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8758 1.6641 -2.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0187 0.9605 -2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1153 -0.2550 -2.4894 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1258 1.8824 -2.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0148 3.0638 0.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8400 3.1836 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9069 1.4974 4.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1656 2.7124 4.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9058 3.7942 4.3398 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8281 2.5351 6.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4426 0.4876 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9680 1.5152 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2656 1.7457 3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6251 2.3245 2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0839 1.1045 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4891 3.3161 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6380 2.0099 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4438 2.0464 -3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8154 0.6913 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9687 -1.3481 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7927 -0.2421 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7774 -1.8345 2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4295 -0.4437 3.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9888 -2.9623 3.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4771 -1.6168 4.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3272 -2.4262 3.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1249 -0.8972 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2458 -2.5651 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1736 -2.0612 2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8377 -1.0855 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0326 -0.9907 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8222 0.9588 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3597 3.3359 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7982 4.5926 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7123 3.4575 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1366 1.0691 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8308 -0.9548 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6035 0.9018 -4.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9756 0.7917 -5.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5069 -0.8409 -3.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6640 -2.3708 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3024 -2.2859 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8510 -3.4235 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8639 -3.3605 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1124 -1.2537 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4723 -1.9526 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1934 -4.1396 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5403 -5.6233 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1663 -4.9415 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5448 0.0005 -4.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5094 -1.2684 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1314 2.7681 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0924 1.3694 -2.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9918 2.1771 -4.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2620 3.9206 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9294 3.0866 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5441 4.0230 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6328 3.4911 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8443 3.4933 6.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8539 2.1820 6.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2616 1.8227 6.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 14 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 24 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 2 0 + 23 40 1 0 + 14 41 1 0 + 13 42 1 0 + 42 43 1 0 + 43 44 2 0 + 43 45 1 0 + 45 46 2 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 49 50 2 0 + 11 51 1 0 + 51 52 1 0 + 11 53 1 0 + 53 54 1 0 + 54 55 2 0 + 54 56 1 0 + 8 57 1 0 + 7 58 1 0 + 4 59 1 0 + 59 60 1 0 + 60 61 2 0 + 60 62 1 0 + 19 2 1 0 + 15 3 1 0 + 12 7 1 0 + 52 10 1 0 + 30 25 1 0 + 39 34 1 0 + 50 45 1 0 + 1 63 1 0 + 1 64 1 0 + 1 65 1 0 + 4 66 1 0 + 8 67 1 0 + 9 68 1 0 + 9 69 1 0 + 10 70 1 0 + 12 71 1 0 + 13 72 1 0 + 16 73 1 0 + 16 74 1 0 + 16 75 1 0 + 17 76 1 0 + 17 77 1 0 + 17 78 1 0 + 18 79 1 0 + 18 80 1 0 + 19 81 1 0 + 23 82 1 0 + 24 83 1 0 + 26 84 1 0 + 27 85 1 0 + 28 86 1 0 + 29 87 1 0 + 30 88 1 0 + 31 89 1 0 + 35 90 1 0 + 36 91 1 0 + 37 92 1 0 + 38 93 1 0 + 39 94 1 0 + 40 95 1 0 + 41 96 1 0 + 46 97 1 0 + 47 98 1 0 + 48 99 1 0 + 49100 1 0 + 50101 1 0 + 51102 1 0 + 51103 1 0 + 56104 1 0 + 56105 1 0 + 56106 1 0 + 57107 1 0 + 58108 1 0 + 58109 1 0 + 58110 1 0 + 62111 1 0 + 62112 1 0 + 62113 1 0 +M END diff --git a/structures_3d/RCINICONZNJXQF-MZXODVADSA-N.xyz b/structures_3d/RCINICONZNJXQF-MZXODVADSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f727c6d7527194c8278401df60d7549a36f59dab --- /dev/null +++ b/structures_3d/RCINICONZNJXQF-MZXODVADSA-N.xyz @@ -0,0 +1,115 @@ +113 + +C 1.601861 0.999421 2.837412 +C 0.533595 -0.004962 2.474242 +C -0.798170 0.170548 2.694950 +C -1.376664 1.535106 2.973980 +C -2.443687 1.850634 1.902518 +O -3.612360 2.084500 2.260007 +C -2.107289 1.859076 0.376742 +C -0.628760 2.002896 -0.017425 +C -0.400521 2.244352 -1.510680 +C -1.349140 1.479083 -2.411400 +C -2.718913 0.867300 -1.921979 +C -2.751172 0.609239 -0.354658 +C -2.424196 -0.932040 -0.052948 +C -1.520399 -1.586720 1.094714 +C -1.744659 -1.042423 2.545140 +C -3.261207 -0.865154 2.846988 +C -1.352276 -2.068832 3.667174 +C -0.019563 -1.587134 0.635931 +C 1.011072 -1.241602 1.724689 +O 2.284497 -0.936070 1.112731 +C 3.077068 -1.992114 0.800696 +O 2.705860 -3.158947 0.735236 +C 4.537570 -1.573286 0.632168 +C 4.732152 -0.663137 -0.605199 +C 4.473128 0.811414 -0.307643 +C 5.115176 1.479753 0.747160 +C 4.863403 2.832540 0.992216 +C 3.991053 3.540518 0.170650 +C 3.374598 2.900430 -0.901072 +C 3.612115 1.546229 -1.136260 +N 6.079536 -0.807315 -1.163395 +C 6.362683 -0.554590 -2.486079 +O 5.516160 -0.242991 -3.315612 +C 7.795342 -0.658099 -2.877408 +C 8.272096 0.191505 -3.884294 +C 9.607840 0.128507 -4.282499 +C 10.468558 -0.787479 -3.683125 +C 9.995672 -1.646534 -2.688449 +C 8.659642 -1.583326 -2.283516 +O 5.384598 -2.740909 0.549098 +O -1.843911 -3.004104 1.157307 +O -3.775363 -1.518634 0.029119 +C -4.031759 -2.678087 -0.624719 +O -3.196781 -3.348854 -1.212856 +C -5.465853 -3.052001 -0.493665 +C -6.405275 -2.212813 0.126464 +C -7.744525 -2.604968 0.218587 +C -8.152039 -3.830240 -0.309746 +C -7.223538 -4.668169 -0.928160 +C -5.881677 -4.283166 -1.019598 +C -2.277598 -0.218872 -2.985033 +O -0.877954 0.128131 -2.719197 +O -3.875793 1.664069 -2.318041 +C -5.018687 0.960499 -2.554285 +O -5.115290 -0.255023 -2.489384 +C -6.125812 1.882405 -2.959672 +O -0.014832 3.063762 0.711977 +C -2.839964 3.183606 -0.057679 +O -1.906864 1.497413 4.300105 +C -2.165641 2.712425 4.847256 +O -1.905814 3.794199 4.339794 +C -2.828069 2.535077 6.176146 +H 2.442649 0.487611 3.316946 +H 1.968035 1.515178 1.947704 +H 1.265587 1.745701 3.560606 +H -0.625139 2.324547 2.916900 +H -0.083864 1.104509 0.240068 +H -0.489083 3.316098 -1.731324 +H 0.638026 2.009940 -1.764686 +H -1.443843 2.046364 -3.353067 +H -3.815410 0.691339 -0.083550 +H -1.968672 -1.348147 -0.945249 +H -3.792697 -0.242128 2.133035 +H -3.777444 -1.834521 2.822642 +H -3.429484 -0.443691 3.844374 +H -1.988764 -2.962343 3.643627 +H -1.477123 -1.616830 4.659192 +H -0.327186 -2.426243 3.620516 +H 0.124895 -0.897164 -0.205337 +H 0.245752 -2.565149 0.208670 +H 1.173577 -2.061226 2.428177 +H 4.837743 -1.085461 1.564029 +H 4.032563 -0.990743 -1.384299 +H 5.822166 0.958763 1.386912 +H 5.359664 3.335931 1.818148 +H 3.798201 4.592648 0.358951 +H 2.712292 3.457482 -1.557006 +H 3.136645 1.069134 -1.991810 +H 6.830798 -0.954772 -0.501871 +H 7.603516 0.901771 -4.360519 +H 9.975647 0.791662 -5.063338 +H 11.506895 -0.840871 -3.995466 +H 10.663970 -2.370849 -2.230851 +H 8.302360 -2.285915 -1.533800 +H 4.850999 -3.423452 0.092077 +H -1.863925 -3.360452 0.242256 +H -6.112383 -1.253724 0.546316 +H -8.472263 -1.952630 0.695372 +H -9.193352 -4.139637 -0.238066 +H -7.540307 -5.623345 -1.338317 +H -5.166323 -4.941470 -1.509546 +H -2.544794 0.000520 -4.026463 +H -2.509400 -1.268355 -2.811521 +H -6.131410 2.768076 -2.317288 +H -7.092422 1.369388 -2.850223 +H -5.991797 2.177104 -4.005887 +H -0.262016 3.920607 0.322663 +H -3.929367 3.086621 0.026589 +H -2.544123 4.023049 0.584331 +H -2.632816 3.491138 -1.083853 +H -2.844313 3.493260 6.698423 +H -3.853883 2.181966 6.035620 +H -2.261640 1.822670 6.785976 diff --git a/structures_3d/RCJRZYJJWVOOKH-UHFFFAOYSA-N.pdb b/structures_3d/RCJRZYJJWVOOKH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..69edeb0839434d2ebd30e2c702971027e36097d3 --- /dev/null +++ b/structures_3d/RCJRZYJJWVOOKH-UHFFFAOYSA-N.pdb @@ -0,0 +1,8 @@ +HETATM 1 I1 UNL 1 -1.058 0.135 1.028 1.00 0.00 I3+ +HETATM 2 O1 UNL 1 -0.530 1.796 2.049 1.00 0.00 O1- +HETATM 3 O2 UNL 1 -3.029 -0.249 1.384 1.00 0.00 O1- +HETATM 4 O3 UNL 1 0.109 -1.432 1.599 1.00 0.00 O1- +HETATM 5 O4 UNL 1 -0.798 0.362 -0.978 1.00 0.00 O1- +HETATM 6 NA1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 NA1+ +CONECT 1 2 3 4 5 +END diff --git a/structures_3d/RCJRZYJJWVOOKH-UHFFFAOYSA-N.sdf b/structures_3d/RCJRZYJJWVOOKH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..63b7e42221d6de626db9803c479656ac491eea82 --- /dev/null +++ b/structures_3d/RCJRZYJJWVOOKH-UHFFFAOYSA-N.sdf @@ -0,0 +1,16 @@ + + RDKit 3D + + 6 4 0 0 0 0 0 0 0 0999 V2000 + -1.0579 0.1355 1.0284 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5304 1.7957 2.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0286 -0.2495 1.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1089 -1.4317 1.5992 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7979 0.3621 -0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Na 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 +M CHG 6 1 3 2 -1 3 -1 4 -1 5 -1 6 1 +M END diff --git a/structures_3d/RCJRZYJJWVOOKH-UHFFFAOYSA-N.xyz b/structures_3d/RCJRZYJJWVOOKH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..060850d26daa49870afdf34eef32fcb62b481a11 --- /dev/null +++ b/structures_3d/RCJRZYJJWVOOKH-UHFFFAOYSA-N.xyz @@ -0,0 +1,8 @@ +6 + +I -1.057861 0.135487 1.028415 +O -0.530433 1.795665 2.049379 +O -3.028634 -0.249470 1.383882 +O 0.108950 -1.431682 1.599192 +O -0.797887 0.362066 -0.978046 +Na -4.990559 0.713629 -2.431906 diff --git a/structures_3d/RCTFHCITRCNEBJ-UHFFFAOYSA-N.pdb b/structures_3d/RCTFHCITRCNEBJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..66675a1e9ac772b6f5b09f162f5d88d278cbba5f --- /dev/null +++ b/structures_3d/RCTFHCITRCNEBJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,156 @@ +HETATM 1 C1 UNL 1 4.742 -4.820 4.527 1.00 0.00 C +HETATM 2 C2 UNL 1 6.069 -4.372 3.876 1.00 0.00 C +HETATM 3 C3 UNL 1 7.006 -3.944 5.031 1.00 0.00 C +HETATM 4 C4 UNL 1 6.659 -5.606 3.158 1.00 0.00 C +HETATM 5 C5 UNL 1 5.922 -3.215 2.869 1.00 0.00 C +HETATM 6 C6 UNL 1 4.680 -2.651 2.536 1.00 0.00 C +HETATM 7 C7 UNL 1 4.574 -1.597 1.607 1.00 0.00 C +HETATM 8 C8 UNL 1 5.723 -1.080 0.979 1.00 0.00 C +HETATM 9 C9 UNL 1 6.960 -1.643 1.292 1.00 0.00 C +HETATM 10 C10 UNL 1 7.056 -2.682 2.231 1.00 0.00 C +HETATM 11 N1 UNL 1 5.588 -0.031 0.039 1.00 0.00 N +HETATM 12 C11 UNL 1 6.590 0.806 -0.431 1.00 0.00 C +HETATM 13 O1 UNL 1 7.712 0.892 0.047 1.00 0.00 O +HETATM 14 N2 UNL 1 6.119 1.526 -1.520 1.00 0.00 N +HETATM 15 C12 UNL 1 6.773 2.578 -2.196 1.00 0.00 C +HETATM 16 C13 UNL 1 7.899 3.236 -1.698 1.00 0.00 C +HETATM 17 C14 UNL 1 8.493 4.282 -2.415 1.00 0.00 C +HETATM 18 C15 UNL 1 7.960 4.687 -3.637 1.00 0.00 C +HETATM 19 C16 UNL 1 6.824 4.039 -4.130 1.00 0.00 C +HETATM 20 C17 UNL 1 6.233 2.995 -3.416 1.00 0.00 C +HETATM 21 O2 UNL 1 8.440 5.689 -4.433 1.00 0.00 O +HETATM 22 C18 UNL 1 9.605 6.361 -3.975 1.00 0.00 C +HETATM 23 C19 UNL 1 3.266 -1.040 1.379 1.00 0.00 C +HETATM 24 C20 UNL 1 2.178 -0.546 1.256 1.00 0.00 C +HETATM 25 C21 UNL 1 0.889 0.075 1.193 1.00 0.00 C +HETATM 26 C22 UNL 1 -0.098 -0.427 0.339 1.00 0.00 C +HETATM 27 C23 UNL 1 -1.367 0.158 0.314 1.00 0.00 C +HETATM 28 C24 UNL 1 -1.656 1.256 1.129 1.00 0.00 C +HETATM 29 C25 UNL 1 -0.664 1.756 1.979 1.00 0.00 C +HETATM 30 C26 UNL 1 0.609 1.171 2.018 1.00 0.00 C +HETATM 31 N3 UNL 1 -0.976 2.889 2.855 1.00 0.00 N1+ +HETATM 32 O3 UNL 1 -2.097 3.402 2.750 1.00 0.00 O +HETATM 33 O4 UNL 1 -0.100 3.266 3.644 1.00 0.00 O1- +HETATM 34 C27 UNL 1 -2.401 -0.407 -0.502 1.00 0.00 C +HETATM 35 C28 UNL 1 -3.333 -0.885 -1.092 1.00 0.00 C +HETATM 36 C29 UNL 1 -4.528 -1.452 -1.652 1.00 0.00 C +HETATM 37 C30 UNL 1 -5.751 -0.758 -1.634 1.00 0.00 C +HETATM 38 C31 UNL 1 -6.901 -1.421 -2.060 1.00 0.00 C +HETATM 39 C32 UNL 1 -6.830 -2.745 -2.528 1.00 0.00 C +HETATM 40 C33 UNL 1 -5.616 -3.445 -2.583 1.00 0.00 C +HETATM 41 C34 UNL 1 -4.470 -2.772 -2.124 1.00 0.00 C +HETATM 42 C35 UNL 1 -5.501 -4.895 -3.089 1.00 0.00 C +HETATM 43 C36 UNL 1 -4.455 -4.975 -4.228 1.00 0.00 C +HETATM 44 C37 UNL 1 -6.824 -5.459 -3.654 1.00 0.00 C +HETATM 45 C38 UNL 1 -5.052 -5.811 -1.930 1.00 0.00 C +HETATM 46 N4 UNL 1 -5.779 0.601 -1.245 1.00 0.00 N +HETATM 47 C39 UNL 1 -6.852 1.294 -0.715 1.00 0.00 C +HETATM 48 O5 UNL 1 -7.896 0.790 -0.320 1.00 0.00 O +HETATM 49 N5 UNL 1 -6.559 2.647 -0.687 1.00 0.00 N +HETATM 50 C40 UNL 1 -7.210 3.627 0.080 1.00 0.00 C +HETATM 51 C41 UNL 1 -7.043 4.961 -0.300 1.00 0.00 C +HETATM 52 C42 UNL 1 -7.591 5.985 0.472 1.00 0.00 C +HETATM 53 C43 UNL 1 -8.274 5.696 1.656 1.00 0.00 C +HETATM 54 C44 UNL 1 -8.455 4.363 2.030 1.00 0.00 C +HETATM 55 C45 UNL 1 -7.929 3.333 1.244 1.00 0.00 C +HETATM 56 O6 UNL 1 -8.737 6.787 2.335 1.00 0.00 O +HETATM 57 C46 UNL 1 -9.119 6.571 3.691 1.00 0.00 C +HETATM 58 H1 UNL 1 4.915 -5.648 5.226 1.00 0.00 H +HETATM 59 H2 UNL 1 4.024 -5.178 3.780 1.00 0.00 H +HETATM 60 H3 UNL 1 4.272 -4.005 5.094 1.00 0.00 H +HETATM 61 H4 UNL 1 8.024 -3.723 4.688 1.00 0.00 H +HETATM 62 H5 UNL 1 7.089 -4.736 5.785 1.00 0.00 H +HETATM 63 H6 UNL 1 6.626 -3.046 5.537 1.00 0.00 H +HETATM 64 H7 UNL 1 7.614 -5.387 2.664 1.00 0.00 H +HETATM 65 H8 UNL 1 6.849 -6.418 3.869 1.00 0.00 H +HETATM 66 H9 UNL 1 5.974 -5.986 2.388 1.00 0.00 H +HETATM 67 H10 UNL 1 3.768 -3.011 3.007 1.00 0.00 H +HETATM 68 H11 UNL 1 7.876 -1.298 0.823 1.00 0.00 H +HETATM 69 H12 UNL 1 8.049 -3.079 2.449 1.00 0.00 H +HETATM 70 H13 UNL 1 4.651 0.299 -0.126 1.00 0.00 H +HETATM 71 H14 UNL 1 5.323 1.124 -1.989 1.00 0.00 H +HETATM 72 H15 UNL 1 8.333 2.965 -0.742 1.00 0.00 H +HETATM 73 H16 UNL 1 9.365 4.760 -1.977 1.00 0.00 H +HETATM 74 H17 UNL 1 6.399 4.349 -5.082 1.00 0.00 H +HETATM 75 H18 UNL 1 5.352 2.511 -3.833 1.00 0.00 H +HETATM 76 H19 UNL 1 10.457 5.678 -3.902 1.00 0.00 H +HETATM 77 H20 UNL 1 9.868 7.129 -4.711 1.00 0.00 H +HETATM 78 H21 UNL 1 9.418 6.867 -3.022 1.00 0.00 H +HETATM 79 H22 UNL 1 0.111 -1.294 -0.288 1.00 0.00 H +HETATM 80 H23 UNL 1 -2.650 1.697 1.108 1.00 0.00 H +HETATM 81 H24 UNL 1 1.379 1.548 2.690 1.00 0.00 H +HETATM 82 H25 UNL 1 -7.869 -0.929 -2.045 1.00 0.00 H +HETATM 83 H26 UNL 1 -7.762 -3.207 -2.839 1.00 0.00 H +HETATM 84 H27 UNL 1 -3.508 -3.281 -2.114 1.00 0.00 H +HETATM 85 H28 UNL 1 -4.703 -4.283 -5.046 1.00 0.00 H +HETATM 86 H29 UNL 1 -4.409 -5.987 -4.647 1.00 0.00 H +HETATM 87 H30 UNL 1 -3.442 -4.733 -3.887 1.00 0.00 H +HETATM 88 H31 UNL 1 -7.202 -4.862 -4.495 1.00 0.00 H +HETATM 89 H32 UNL 1 -7.608 -5.496 -2.885 1.00 0.00 H +HETATM 90 H33 UNL 1 -6.688 -6.484 -4.025 1.00 0.00 H +HETATM 91 H34 UNL 1 -4.080 -5.512 -1.523 1.00 0.00 H +HETATM 92 H35 UNL 1 -5.775 -5.796 -1.104 1.00 0.00 H +HETATM 93 H36 UNL 1 -4.946 -6.850 -2.272 1.00 0.00 H +HETATM 94 H37 UNL 1 -4.889 1.030 -1.049 1.00 0.00 H +HETATM 95 H38 UNL 1 -5.997 2.969 -1.467 1.00 0.00 H +HETATM 96 H39 UNL 1 -6.506 5.218 -1.211 1.00 0.00 H +HETATM 97 H40 UNL 1 -7.462 7.017 0.160 1.00 0.00 H +HETATM 98 H41 UNL 1 -8.995 4.095 2.931 1.00 0.00 H +HETATM 99 H42 UNL 1 -8.072 2.308 1.571 1.00 0.00 H +HETATM 100 H43 UNL 1 -9.334 7.541 4.137 1.00 0.00 H +HETATM 101 H44 UNL 1 -8.304 6.112 4.264 1.00 0.00 H +HETATM 102 H45 UNL 1 -10.036 5.972 3.747 1.00 0.00 H +CONECT 1 2 58 59 60 +CONECT 2 3 4 5 +CONECT 3 61 62 63 +CONECT 4 64 65 66 +CONECT 5 6 6 10 +CONECT 6 7 67 +CONECT 7 8 8 23 +CONECT 8 9 11 +CONECT 9 10 10 68 +CONECT 10 69 +CONECT 11 12 70 +CONECT 12 13 13 14 +CONECT 14 15 71 +CONECT 15 16 20 20 +CONECT 16 17 17 72 +CONECT 17 18 73 +CONECT 18 19 19 21 +CONECT 19 20 74 +CONECT 20 75 +CONECT 21 22 +CONECT 22 76 77 78 +CONECT 23 24 24 24 +CONECT 24 25 +CONECT 25 26 26 30 +CONECT 26 27 79 +CONECT 27 28 28 34 +CONECT 28 29 80 +CONECT 29 30 30 31 +CONECT 30 81 +CONECT 31 32 32 33 +CONECT 34 35 35 35 +CONECT 35 36 +CONECT 36 37 37 41 +CONECT 37 38 46 +CONECT 38 39 39 82 +CONECT 39 40 83 +CONECT 40 41 41 42 +CONECT 41 84 +CONECT 42 43 44 45 +CONECT 43 85 86 87 +CONECT 44 88 89 90 +CONECT 45 91 92 93 +CONECT 46 47 94 +CONECT 47 48 48 49 +CONECT 49 50 95 +CONECT 50 51 55 55 +CONECT 51 52 52 96 +CONECT 52 53 97 +CONECT 53 54 54 56 +CONECT 54 55 98 +CONECT 55 99 +CONECT 56 57 +CONECT 57 100 101 102 +END diff --git a/structures_3d/RCTFHCITRCNEBJ-UHFFFAOYSA-N.sdf b/structures_3d/RCTFHCITRCNEBJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b0c33b9212bd38af586181c3805938dc925243d8 --- /dev/null +++ b/structures_3d/RCTFHCITRCNEBJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,214 @@ + + RDKit 3D + +102106 0 0 0 0 0 0 0 0999 V2000 + 4.7418 -4.8203 4.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0690 -4.3723 3.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0056 -3.9436 5.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6593 -5.6062 3.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9218 -3.2151 2.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6795 -2.6508 2.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5742 -1.5971 1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7227 -1.0796 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9604 -1.6427 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0564 -2.6824 2.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5881 -0.0312 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5895 0.8059 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7116 0.8919 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1190 1.5264 -1.5198 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7730 2.5776 -2.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8990 3.2357 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4934 4.2818 -2.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9599 4.6872 -3.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8244 4.0387 -4.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2326 2.9947 -3.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4396 5.6894 -4.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6046 6.3612 -3.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2664 -1.0404 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1778 -0.5458 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8890 0.0754 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0976 -0.4269 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3674 0.1579 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6555 1.2559 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6639 1.7560 1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6094 1.1710 2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9762 2.8894 2.8547 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0967 3.4020 2.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1002 3.2662 3.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4008 -0.4068 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3332 -0.8848 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5282 -1.4516 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7515 -0.7582 -1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9008 -1.4211 -2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8305 -2.7450 -2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6155 -3.4452 -2.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4704 -2.7716 -2.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5013 -4.8945 -3.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4553 -4.9749 -4.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8236 -5.4587 -3.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0516 -5.8113 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7790 0.6006 -1.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8520 1.2941 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8959 0.7900 -0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5591 2.6470 -0.6871 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2101 3.6274 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0431 4.9608 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5914 5.9847 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2742 5.6958 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4552 4.3629 2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9287 3.3329 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7366 6.7868 2.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1191 6.5707 3.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9154 -5.6476 5.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0241 -5.1785 3.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2717 -4.0055 5.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0240 -3.7234 4.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0886 -4.7361 5.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6255 -3.0460 5.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6140 -5.3874 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8488 -6.4177 3.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9739 -5.9855 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7676 -3.0107 3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8763 -1.2983 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0486 -3.0793 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6507 0.2988 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3225 1.1241 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3333 2.9654 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3648 4.7604 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3987 4.3488 -5.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3523 2.5106 -3.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4573 5.6780 -3.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8685 7.1290 -4.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4178 6.8671 -3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 -1.2940 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6497 1.6972 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3790 1.5479 2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8694 -0.9286 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7620 -3.2074 -2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5079 -3.2808 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7030 -4.2826 -5.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4090 -5.9868 -4.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4415 -4.7334 -3.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2016 -4.8622 -4.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6077 -5.4963 -2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6883 -6.4836 -4.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0802 -5.5118 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7752 -5.7956 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9464 -6.8504 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8887 1.0295 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9968 2.9690 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5062 5.2177 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4622 7.0171 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9946 4.0950 2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0725 2.3083 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3343 7.5414 4.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3043 6.1124 4.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0364 5.9719 3.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 7 23 1 0 + 23 24 3 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 2 0 + 31 33 1 0 + 27 34 1 0 + 34 35 3 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 40 42 1 0 + 42 43 1 0 + 42 44 1 0 + 42 45 1 0 + 37 46 1 0 + 46 47 1 0 + 47 48 2 0 + 47 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 2 0 + 52 53 1 0 + 53 54 2 0 + 54 55 1 0 + 53 56 1 0 + 56 57 1 0 + 10 5 1 0 + 20 15 2 0 + 30 25 1 0 + 41 36 1 0 + 55 50 2 0 + 1 58 1 0 + 1 59 1 0 + 1 60 1 0 + 3 61 1 0 + 3 62 1 0 + 3 63 1 0 + 4 64 1 0 + 4 65 1 0 + 4 66 1 0 + 6 67 1 0 + 9 68 1 0 + 10 69 1 0 + 11 70 1 0 + 14 71 1 0 + 16 72 1 0 + 17 73 1 0 + 19 74 1 0 + 20 75 1 0 + 22 76 1 0 + 22 77 1 0 + 22 78 1 0 + 26 79 1 0 + 28 80 1 0 + 30 81 1 0 + 38 82 1 0 + 39 83 1 0 + 41 84 1 0 + 43 85 1 0 + 43 86 1 0 + 43 87 1 0 + 44 88 1 0 + 44 89 1 0 + 44 90 1 0 + 45 91 1 0 + 45 92 1 0 + 45 93 1 0 + 46 94 1 0 + 49 95 1 0 + 51 96 1 0 + 52 97 1 0 + 54 98 1 0 + 55 99 1 0 + 57100 1 0 + 57101 1 0 + 57102 1 0 +M CHG 2 31 1 33 -1 +M END diff --git a/structures_3d/RCTFHCITRCNEBJ-UHFFFAOYSA-N.xyz b/structures_3d/RCTFHCITRCNEBJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6166106e12b08a6723c927ca1d81fc2db7dcd40d --- /dev/null +++ b/structures_3d/RCTFHCITRCNEBJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,104 @@ +102 + +C 4.741844 -4.820338 4.527302 +C 6.069042 -4.372263 3.875799 +C 7.005591 -3.943551 5.030735 +C 6.659262 -5.606214 3.157950 +C 5.921818 -3.215149 2.869443 +C 4.679539 -2.650767 2.535797 +C 4.574177 -1.597094 1.607083 +C 5.722655 -1.079650 0.978759 +C 6.960436 -1.642672 1.292359 +C 7.056425 -2.682415 2.231421 +N 5.588138 -0.031205 0.039136 +C 6.589530 0.805860 -0.431335 +O 7.711553 0.891898 0.046848 +N 6.119018 1.526375 -1.519784 +C 6.772954 2.577582 -2.195937 +C 7.898957 3.235668 -1.698499 +C 8.493356 4.281810 -2.414762 +C 7.959852 4.687215 -3.637110 +C 6.824425 4.038718 -4.129811 +C 6.232604 2.994662 -3.416291 +O 8.439606 5.689392 -4.432695 +C 9.604648 6.361224 -3.975249 +C 3.266356 -1.040363 1.379316 +C 2.177781 -0.545832 1.255600 +C 0.889040 0.075367 1.192877 +C -0.097565 -0.426891 0.338986 +C -1.367398 0.157904 0.313511 +C -1.655501 1.255888 1.128733 +C -0.663938 1.755975 1.978914 +C 0.609435 1.170992 2.017517 +N -0.976179 2.889374 2.854712 +O -2.096667 3.401997 2.750220 +O -0.100244 3.266166 3.643692 +C -2.400838 -0.406846 -0.501537 +C -3.333172 -0.884807 -1.092070 +C -4.528159 -1.451565 -1.652388 +C -5.751495 -0.758157 -1.634190 +C -6.900781 -1.421112 -2.060441 +C -6.830455 -2.745014 -2.527828 +C -5.615547 -3.445218 -2.583044 +C -4.470360 -2.771584 -2.124169 +C -5.501328 -4.894533 -3.088878 +C -4.455255 -4.974896 -4.227547 +C -6.823554 -5.458728 -3.654385 +C -5.051621 -5.811291 -1.929563 +N -5.779035 0.600626 -1.244755 +C -6.851987 1.294149 -0.714675 +O -7.895855 0.789960 -0.319944 +N -6.559131 2.646997 -0.687105 +C -7.210146 3.627374 0.080356 +C -7.043115 4.960773 -0.299833 +C -7.591421 5.984746 0.472390 +C -8.274220 5.695798 1.656391 +C -8.455238 4.362945 2.030359 +C -7.928733 3.332916 1.244173 +O -8.736594 6.786827 2.335025 +C -9.119143 6.570712 3.690877 +H 4.915417 -5.647646 5.226340 +H 4.024074 -5.178469 3.779664 +H 4.271720 -4.005454 5.093557 +H 8.023968 -3.723406 4.688317 +H 7.088583 -4.736139 5.784587 +H 6.625503 -3.045986 5.536674 +H 7.613996 -5.387409 2.664386 +H 6.848786 -6.417686 3.869186 +H 5.973930 -5.985503 2.388168 +H 3.767629 -3.010659 3.007123 +H 7.876287 -1.298279 0.822682 +H 8.048584 -3.079309 2.448517 +H 4.650749 0.298816 -0.126478 +H 5.322515 1.124143 -1.989411 +H 8.333258 2.965446 -0.741998 +H 9.364830 4.760419 -1.976660 +H 6.398731 4.348829 -5.081878 +H 5.352286 2.510579 -3.832758 +H 10.457339 5.678023 -3.901697 +H 9.868456 7.128973 -4.711257 +H 9.417833 6.867095 -3.021519 +H 0.110976 -1.293957 -0.287648 +H -2.649699 1.697188 1.108366 +H 1.379008 1.547891 2.689660 +H -7.869435 -0.928582 -2.044767 +H -7.761995 -3.207376 -2.839454 +H -3.507919 -3.280810 -2.113942 +H -4.702971 -4.282613 -5.045605 +H -4.408961 -5.986833 -4.647278 +H -3.441525 -4.733399 -3.886898 +H -7.201582 -4.862244 -4.495309 +H -7.607719 -5.496306 -2.884587 +H -6.688301 -6.483589 -4.024940 +H -4.080172 -5.511801 -1.522679 +H -5.775230 -5.795573 -1.104019 +H -4.946351 -6.850384 -2.272407 +H -4.888698 1.029511 -1.049483 +H -5.996847 2.968991 -1.466584 +H -6.506250 5.217695 -1.210527 +H -7.462184 7.017068 0.159858 +H -8.994563 4.095043 2.930982 +H -8.072493 2.308284 1.571275 +H -9.334258 7.541410 4.137016 +H -8.304306 6.112360 4.263845 +H -10.036366 5.971909 3.747127 diff --git a/structures_3d/RDHQFKQIGNGIED-UHFFFAOYSA-N.pdb b/structures_3d/RDHQFKQIGNGIED-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0c8b9e5241099ab25b5263c3b1bb5b337711ad3b --- /dev/null +++ b/structures_3d/RDHQFKQIGNGIED-UHFFFAOYSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 -2.460 -3.258 -0.638 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.641 -2.144 -0.064 1.00 0.00 C +HETATM 3 O1 UNL 1 -1.030 -2.206 0.992 1.00 0.00 O +HETATM 4 O2 UNL 1 -1.651 -1.078 -0.899 1.00 0.00 O +HETATM 5 C3 UNL 1 -1.008 0.162 -0.461 1.00 0.00 C +HETATM 6 C4 UNL 1 -1.633 1.219 -1.373 1.00 0.00 C +HETATM 7 C5 UNL 1 -0.995 2.537 -1.019 1.00 0.00 C +HETATM 8 O3 UNL 1 -1.396 3.058 0.055 1.00 0.00 O +HETATM 9 O4 UNL 1 -0.034 2.872 -1.762 1.00 0.00 O1- +HETATM 10 C6 UNL 1 0.536 0.046 -0.634 1.00 0.00 C +HETATM 11 N1 UNL 1 1.417 0.411 0.603 1.00 0.00 N1+ +HETATM 12 C7 UNL 1 1.196 -0.553 1.750 1.00 0.00 C +HETATM 13 C8 UNL 1 2.869 0.342 0.154 1.00 0.00 C +HETATM 14 C9 UNL 1 1.157 1.834 1.100 1.00 0.00 C +HETATM 15 H1 UNL 1 -3.479 -2.911 -0.827 1.00 0.00 H +HETATM 16 H2 UNL 1 -1.998 -3.618 -1.561 1.00 0.00 H +HETATM 17 H3 UNL 1 -2.504 -4.082 0.079 1.00 0.00 H +HETATM 18 H4 UNL 1 -1.299 0.345 0.579 1.00 0.00 H +HETATM 19 H5 UNL 1 -1.475 0.972 -2.430 1.00 0.00 H +HETATM 20 H6 UNL 1 -2.718 1.265 -1.225 1.00 0.00 H +HETATM 21 H7 UNL 1 0.806 -0.989 -0.877 1.00 0.00 H +HETATM 22 H8 UNL 1 0.904 0.655 -1.464 1.00 0.00 H +HETATM 23 H9 UNL 1 1.917 -0.318 2.540 1.00 0.00 H +HETATM 24 H10 UNL 1 0.185 -0.419 2.138 1.00 0.00 H +HETATM 25 H11 UNL 1 1.369 -1.570 1.389 1.00 0.00 H +HETATM 26 H12 UNL 1 3.512 0.581 1.007 1.00 0.00 H +HETATM 27 H13 UNL 1 3.075 -0.674 -0.198 1.00 0.00 H +HETATM 28 H14 UNL 1 3.025 1.066 -0.651 1.00 0.00 H +HETATM 29 H15 UNL 1 1.348 2.534 0.287 1.00 0.00 H +HETATM 30 H16 UNL 1 0.144 1.886 1.499 1.00 0.00 H +HETATM 31 H17 UNL 1 1.861 2.036 1.914 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 3 4 +CONECT 4 5 +CONECT 5 6 10 18 +CONECT 6 7 19 20 +CONECT 7 8 8 9 +CONECT 10 11 21 22 +CONECT 11 12 13 14 +CONECT 12 23 24 25 +CONECT 13 26 27 28 +CONECT 14 29 30 31 +END diff --git a/structures_3d/RDHQFKQIGNGIED-UHFFFAOYSA-N.sdf b/structures_3d/RDHQFKQIGNGIED-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..59c717c2075b967d59b77f42b4bae8fea856c649 --- /dev/null +++ b/structures_3d/RDHQFKQIGNGIED-UHFFFAOYSA-N.sdf @@ -0,0 +1,67 @@ + + RDKit 3D + + 31 30 0 0 0 0 0 0 0 0999 V2000 + -2.4595 -3.2582 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6408 -2.1435 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0297 -2.2064 0.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6510 -1.0776 -0.8994 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0079 0.1618 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6330 1.2185 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9952 2.5373 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3960 3.0575 0.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0340 2.8719 -1.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5356 0.0462 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4171 0.4107 0.6026 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1959 -0.5526 1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8691 0.3416 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1568 1.8342 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4788 -2.9114 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9985 -3.6184 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5035 -4.0824 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2985 0.3449 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4752 0.9723 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7185 1.2648 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8056 -0.9893 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9041 0.6551 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9166 -0.3178 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1845 -0.4195 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3690 -1.5697 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5119 0.5812 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0754 -0.6736 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0248 1.0658 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3481 2.5344 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1443 1.8860 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8613 2.0363 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 5 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 11 14 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 10 21 1 0 + 10 22 1 0 + 12 23 1 0 + 12 24 1 0 + 12 25 1 0 + 13 26 1 0 + 13 27 1 0 + 13 28 1 0 + 14 29 1 0 + 14 30 1 0 + 14 31 1 0 +M CHG 2 9 -1 11 1 +M END diff --git a/structures_3d/RDHQFKQIGNGIED-UHFFFAOYSA-N.xyz b/structures_3d/RDHQFKQIGNGIED-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..63f8156f33ff04b02a69f7b1fac23c22efc1bf15 --- /dev/null +++ b/structures_3d/RDHQFKQIGNGIED-UHFFFAOYSA-N.xyz @@ -0,0 +1,33 @@ +31 + +C -2.459539 -3.258228 -0.638498 +C -1.640756 -2.143515 -0.064063 +O -1.029692 -2.206436 0.992189 +O -1.651050 -1.077611 -0.899390 +C -1.007896 0.161764 -0.461243 +C -1.633013 1.218510 -1.372553 +C -0.995237 2.537322 -1.018566 +O -1.395987 3.057523 0.054727 +O -0.034015 2.871927 -1.762068 +C 0.535606 0.046161 -0.633725 +N 1.417144 0.410670 0.602645 +C 1.195946 -0.552559 1.749515 +C 2.869107 0.341615 0.154086 +C 1.156754 1.834183 1.099847 +H -3.478780 -2.911403 -0.827040 +H -1.998477 -3.618360 -1.561381 +H -2.503510 -4.082446 0.079156 +H -1.298524 0.344943 0.578703 +H -1.475199 0.972279 -2.429745 +H -2.718491 1.264832 -1.224984 +H 0.805633 -0.989342 -0.877217 +H 0.904072 0.655116 -1.464385 +H 1.916628 -0.317842 2.539840 +H 0.184511 -0.419485 2.138013 +H 1.369011 -1.569668 1.388794 +H 3.511933 0.581219 1.006837 +H 3.075363 -0.673566 -0.198460 +H 3.024780 1.065757 -0.651492 +H 1.348074 2.534374 0.287320 +H 0.144330 1.885981 1.498863 +H 1.861274 2.036283 1.914274 diff --git a/structures_3d/RDSCHXSKYCKZCY-UHFFFAOYSA-N.pdb b/structures_3d/RDSCHXSKYCKZCY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c7669f17e2abc51f83f534d82957094a8138fa26 --- /dev/null +++ b/structures_3d/RDSCHXSKYCKZCY-UHFFFAOYSA-N.pdb @@ -0,0 +1,289 @@ +HETATM 1 C1 UNL 1 1.331 -7.159 7.624 1.00 0.00 C +HETATM 2 C2 UNL 1 1.420 -6.885 6.131 1.00 0.00 C +HETATM 3 C3 UNL 1 2.479 -5.837 5.779 1.00 0.00 C +HETATM 4 C4 UNL 1 2.067 -4.407 6.139 1.00 0.00 C +HETATM 5 O1 UNL 1 0.890 -4.007 5.435 1.00 0.00 O +HETATM 6 C5 UNL 1 1.009 -3.560 4.147 1.00 0.00 C +HETATM 7 C6 UNL 1 2.195 -3.306 3.473 1.00 0.00 C +HETATM 8 C7 UNL 1 2.174 -2.823 2.158 1.00 0.00 C +HETATM 9 C8 UNL 1 3.476 -2.597 1.408 1.00 0.00 C +HETATM 10 O2 UNL 1 4.647 -2.523 2.230 1.00 0.00 O +HETATM 11 C9 UNL 1 5.861 -2.539 1.453 1.00 0.00 C +HETATM 12 C10 UNL 1 5.850 -1.582 0.267 1.00 0.00 C +HETATM 13 C11 UNL 1 5.872 -2.147 -1.024 1.00 0.00 C +HETATM 14 C12 UNL 1 5.660 -1.360 -2.145 1.00 0.00 C +HETATM 15 O3 UNL 1 5.614 -1.785 -3.442 1.00 0.00 O +HETATM 16 C13 UNL 1 5.931 -3.141 -3.749 1.00 0.00 C +HETATM 17 C14 UNL 1 7.441 -3.354 -3.862 1.00 0.00 C +HETATM 18 C15 UNL 1 8.124 -2.445 -4.889 1.00 0.00 C +HETATM 19 C16 UNL 1 7.724 -2.756 -6.322 1.00 0.00 C +HETATM 20 C17 UNL 1 5.420 0.003 -1.976 1.00 0.00 C +HETATM 21 C18 UNL 1 5.411 0.623 -0.708 1.00 0.00 C +HETATM 22 C19 UNL 1 5.671 -0.181 0.432 1.00 0.00 C +HETATM 23 C20 UNL 1 5.691 0.435 1.704 1.00 0.00 C +HETATM 24 C21 UNL 1 5.448 1.794 1.871 1.00 0.00 C +HETATM 25 O4 UNL 1 5.458 2.467 3.061 1.00 0.00 O +HETATM 26 C22 UNL 1 5.244 1.711 4.256 1.00 0.00 C +HETATM 27 C23 UNL 1 6.562 1.287 4.909 1.00 0.00 C +HETATM 28 C24 UNL 1 7.265 2.401 5.691 1.00 0.00 C +HETATM 29 C25 UNL 1 7.718 3.572 4.839 1.00 0.00 C +HETATM 30 C26 UNL 1 5.173 2.569 0.753 1.00 0.00 C +HETATM 31 C27 UNL 1 5.115 2.000 -0.533 1.00 0.00 C +HETATM 32 C28 UNL 1 4.658 2.894 -1.675 1.00 0.00 C +HETATM 33 O5 UNL 1 3.500 2.405 -2.358 1.00 0.00 O +HETATM 34 C29 UNL 1 2.358 2.249 -1.516 1.00 0.00 C +HETATM 35 C30 UNL 1 1.042 2.883 -1.969 1.00 0.00 C +HETATM 36 C31 UNL 1 0.956 3.762 -3.062 1.00 0.00 C +HETATM 37 O6 UNL 1 2.104 4.078 -3.730 1.00 0.00 O +HETATM 38 C32 UNL 1 2.021 4.359 -5.124 1.00 0.00 C +HETATM 39 C33 UNL 1 2.188 5.856 -5.391 1.00 0.00 C +HETATM 40 C34 UNL 1 3.624 6.368 -5.230 1.00 0.00 C +HETATM 41 C35 UNL 1 4.158 6.318 -3.808 1.00 0.00 C +HETATM 42 C36 UNL 1 -0.263 4.365 -3.368 1.00 0.00 C +HETATM 43 C37 UNL 1 -1.395 4.127 -2.589 1.00 0.00 C +HETATM 44 C38 UNL 1 -1.360 3.283 -1.464 1.00 0.00 C +HETATM 45 C39 UNL 1 -0.132 2.626 -1.177 1.00 0.00 C +HETATM 46 C40 UNL 1 -0.115 1.749 -0.074 1.00 0.00 C +HETATM 47 C41 UNL 1 -1.215 1.565 0.758 1.00 0.00 C +HETATM 48 C42 UNL 1 -2.378 2.287 0.545 1.00 0.00 C +HETATM 49 C43 UNL 1 -2.481 3.124 -0.589 1.00 0.00 C +HETATM 50 C44 UNL 1 -3.743 3.959 -0.763 1.00 0.00 C +HETATM 51 O7 UNL 1 -4.550 3.750 -1.923 1.00 0.00 O +HETATM 52 C45 UNL 1 -5.061 2.432 -2.157 1.00 0.00 C +HETATM 53 C46 UNL 1 -5.711 1.640 -1.027 1.00 0.00 C +HETATM 54 C47 UNL 1 -5.555 0.220 -0.988 1.00 0.00 C +HETATM 55 C48 UNL 1 -5.751 -0.478 0.227 1.00 0.00 C +HETATM 56 C49 UNL 1 -5.391 -1.859 0.313 1.00 0.00 C +HETATM 57 C50 UNL 1 -5.134 -2.526 1.650 1.00 0.00 C +HETATM 58 O8 UNL 1 -3.812 -2.167 2.081 1.00 0.00 O +HETATM 59 C51 UNL 1 -2.868 -3.230 1.942 1.00 0.00 C +HETATM 60 C52 UNL 1 -1.524 -2.729 1.435 1.00 0.00 C +HETATM 61 C53 UNL 1 -0.296 -2.897 2.151 1.00 0.00 C +HETATM 62 C54 UNL 1 -0.210 -3.354 3.488 1.00 0.00 C +HETATM 63 C55 UNL 1 0.929 -2.604 1.495 1.00 0.00 C +HETATM 64 C56 UNL 1 0.874 -2.102 0.178 1.00 0.00 C +HETATM 65 C57 UNL 1 -0.319 -1.855 -0.492 1.00 0.00 C +HETATM 66 C58 UNL 1 -1.509 -2.183 0.131 1.00 0.00 C +HETATM 67 O9 UNL 1 -0.144 -1.330 -1.738 1.00 0.00 O +HETATM 68 C59 UNL 1 -1.259 -0.800 -2.443 1.00 0.00 C +HETATM 69 C60 UNL 1 -1.822 -1.825 -3.426 1.00 0.00 C +HETATM 70 C61 UNL 1 -0.914 -2.144 -4.619 1.00 0.00 C +HETATM 71 C62 UNL 1 0.373 -2.868 -4.263 1.00 0.00 C +HETATM 72 C63 UNL 1 -5.135 -2.584 -0.865 1.00 0.00 C +HETATM 73 O10 UNL 1 -4.849 -3.918 -0.743 1.00 0.00 O +HETATM 74 C64 UNL 1 -5.396 -4.783 -1.748 1.00 0.00 C +HETATM 75 C65 UNL 1 -4.275 -5.305 -2.644 1.00 0.00 C +HETATM 76 C66 UNL 1 -4.723 -6.410 -3.599 1.00 0.00 C +HETATM 77 C67 UNL 1 -5.785 -5.958 -4.592 1.00 0.00 C +HETATM 78 C68 UNL 1 -5.080 -1.923 -2.083 1.00 0.00 C +HETATM 79 C69 UNL 1 -5.229 -0.537 -2.132 1.00 0.00 C +HETATM 80 C70 UNL 1 -6.322 0.240 1.294 1.00 0.00 C +HETATM 81 C71 UNL 1 -6.728 1.569 1.154 1.00 0.00 C +HETATM 82 C72 UNL 1 -6.427 2.278 -0.002 1.00 0.00 C +HETATM 83 O11 UNL 1 -6.812 3.570 -0.236 1.00 0.00 O +HETATM 84 C73 UNL 1 -7.176 4.390 0.872 1.00 0.00 C +HETATM 85 C74 UNL 1 -8.693 4.404 1.044 1.00 0.00 C +HETATM 86 C75 UNL 1 -9.112 5.245 2.245 1.00 0.00 C +HETATM 87 C76 UNL 1 -10.624 5.279 2.397 1.00 0.00 C +HETATM 88 O12 UNL 1 -3.443 2.279 1.408 1.00 0.00 O +HETATM 89 C77 UNL 1 -3.310 1.662 2.690 1.00 0.00 C +HETATM 90 C78 UNL 1 -2.480 2.487 3.678 1.00 0.00 C +HETATM 91 C79 UNL 1 -3.156 3.769 4.174 1.00 0.00 C +HETATM 92 C80 UNL 1 -3.407 4.812 3.099 1.00 0.00 C +HETATM 93 H1 UNL 1 1.074 -6.261 8.191 1.00 0.00 H +HETATM 94 H2 UNL 1 2.283 -7.541 8.005 1.00 0.00 H +HETATM 95 H3 UNL 1 0.563 -7.913 7.824 1.00 0.00 H +HETATM 96 H4 UNL 1 0.437 -6.579 5.760 1.00 0.00 H +HETATM 97 H5 UNL 1 1.673 -7.825 5.625 1.00 0.00 H +HETATM 98 H6 UNL 1 2.661 -5.901 4.701 1.00 0.00 H +HETATM 99 H7 UNL 1 3.424 -6.081 6.278 1.00 0.00 H +HETATM 100 H8 UNL 1 2.890 -3.696 5.998 1.00 0.00 H +HETATM 101 H9 UNL 1 1.828 -4.350 7.206 1.00 0.00 H +HETATM 102 H10 UNL 1 3.159 -3.470 3.942 1.00 0.00 H +HETATM 103 H11 UNL 1 3.590 -3.409 0.680 1.00 0.00 H +HETATM 104 H12 UNL 1 3.389 -1.635 0.902 1.00 0.00 H +HETATM 105 H13 UNL 1 6.695 -2.293 2.120 1.00 0.00 H +HETATM 106 H14 UNL 1 6.029 -3.571 1.125 1.00 0.00 H +HETATM 107 H15 UNL 1 6.014 -3.218 -1.115 1.00 0.00 H +HETATM 108 H16 UNL 1 5.472 -3.842 -3.043 1.00 0.00 H +HETATM 109 H17 UNL 1 5.458 -3.362 -4.711 1.00 0.00 H +HETATM 110 H18 UNL 1 7.639 -4.404 -4.109 1.00 0.00 H +HETATM 111 H19 UNL 1 7.909 -3.161 -2.890 1.00 0.00 H +HETATM 112 H20 UNL 1 9.209 -2.573 -4.798 1.00 0.00 H +HETATM 113 H21 UNL 1 7.912 -1.392 -4.670 1.00 0.00 H +HETATM 114 H22 UNL 1 7.931 -3.802 -6.566 1.00 0.00 H +HETATM 115 H23 UNL 1 8.289 -2.128 -7.017 1.00 0.00 H +HETATM 116 H24 UNL 1 6.661 -2.564 -6.496 1.00 0.00 H +HETATM 117 H25 UNL 1 5.223 0.589 -2.873 1.00 0.00 H +HETATM 118 H26 UNL 1 5.902 -0.175 2.575 1.00 0.00 H +HETATM 119 H27 UNL 1 4.686 2.356 4.945 1.00 0.00 H +HETATM 120 H28 UNL 1 4.595 0.846 4.073 1.00 0.00 H +HETATM 121 H29 UNL 1 6.347 0.474 5.614 1.00 0.00 H +HETATM 122 H30 UNL 1 7.257 0.891 4.160 1.00 0.00 H +HETATM 123 H31 UNL 1 6.606 2.763 6.489 1.00 0.00 H +HETATM 124 H32 UNL 1 8.144 1.969 6.184 1.00 0.00 H +HETATM 125 H33 UNL 1 6.867 4.133 4.448 1.00 0.00 H +HETATM 126 H34 UNL 1 8.318 4.263 5.440 1.00 0.00 H +HETATM 127 H35 UNL 1 8.333 3.237 3.999 1.00 0.00 H +HETATM 128 H36 UNL 1 4.964 3.629 0.893 1.00 0.00 H +HETATM 129 H37 UNL 1 4.447 3.914 -1.326 1.00 0.00 H +HETATM 130 H38 UNL 1 5.472 2.980 -2.404 1.00 0.00 H +HETATM 131 H39 UNL 1 2.210 1.165 -1.444 1.00 0.00 H +HETATM 132 H40 UNL 1 2.558 2.648 -0.515 1.00 0.00 H +HETATM 133 H41 UNL 1 2.833 3.806 -5.614 1.00 0.00 H +HETATM 134 H42 UNL 1 1.092 3.982 -5.569 1.00 0.00 H +HETATM 135 H43 UNL 1 1.531 6.437 -4.736 1.00 0.00 H +HETATM 136 H44 UNL 1 1.880 6.054 -6.426 1.00 0.00 H +HETATM 137 H45 UNL 1 4.296 5.803 -5.887 1.00 0.00 H +HETATM 138 H46 UNL 1 3.654 7.411 -5.571 1.00 0.00 H +HETATM 139 H47 UNL 1 4.304 5.289 -3.473 1.00 0.00 H +HETATM 140 H48 UNL 1 3.483 6.822 -3.109 1.00 0.00 H +HETATM 141 H49 UNL 1 5.132 6.813 -3.756 1.00 0.00 H +HETATM 142 H50 UNL 1 -0.354 5.070 -4.187 1.00 0.00 H +HETATM 143 H51 UNL 1 -2.309 4.645 -2.868 1.00 0.00 H +HETATM 144 H52 UNL 1 0.773 1.176 0.182 1.00 0.00 H +HETATM 145 H53 UNL 1 -1.104 0.872 1.584 1.00 0.00 H +HETATM 146 H54 UNL 1 -4.376 3.937 0.124 1.00 0.00 H +HETATM 147 H55 UNL 1 -3.427 5.011 -0.802 1.00 0.00 H +HETATM 148 H56 UNL 1 -4.210 1.871 -2.560 1.00 0.00 H +HETATM 149 H57 UNL 1 -5.793 2.520 -2.969 1.00 0.00 H +HETATM 150 H58 UNL 1 -5.281 -3.612 1.621 1.00 0.00 H +HETATM 151 H59 UNL 1 -5.835 -2.175 2.410 1.00 0.00 H +HETATM 152 H60 UNL 1 -2.801 -3.727 2.911 1.00 0.00 H +HETATM 153 H61 UNL 1 -3.206 -3.998 1.236 1.00 0.00 H +HETATM 154 H62 UNL 1 -1.111 -3.556 4.063 1.00 0.00 H +HETATM 155 H63 UNL 1 1.781 -1.866 -0.375 1.00 0.00 H +HETATM 156 H64 UNL 1 -2.452 -2.056 -0.388 1.00 0.00 H +HETATM 157 H65 UNL 1 -2.037 -0.420 -1.772 1.00 0.00 H +HETATM 158 H66 UNL 1 -0.899 0.070 -3.006 1.00 0.00 H +HETATM 159 H67 UNL 1 -2.757 -1.424 -3.834 1.00 0.00 H +HETATM 160 H68 UNL 1 -2.060 -2.757 -2.900 1.00 0.00 H +HETATM 161 H69 UNL 1 -1.481 -2.778 -5.312 1.00 0.00 H +HETATM 162 H70 UNL 1 -0.674 -1.223 -5.162 1.00 0.00 H +HETATM 163 H71 UNL 1 1.077 -2.205 -3.754 1.00 0.00 H +HETATM 164 H72 UNL 1 0.179 -3.735 -3.624 1.00 0.00 H +HETATM 165 H73 UNL 1 0.863 -3.224 -5.175 1.00 0.00 H +HETATM 166 H74 UNL 1 -6.202 -4.305 -2.316 1.00 0.00 H +HETATM 167 H75 UNL 1 -5.849 -5.623 -1.212 1.00 0.00 H +HETATM 168 H76 UNL 1 -3.837 -4.481 -3.217 1.00 0.00 H +HETATM 169 H77 UNL 1 -3.462 -5.686 -2.012 1.00 0.00 H +HETATM 170 H78 UNL 1 -3.847 -6.762 -4.157 1.00 0.00 H +HETATM 171 H79 UNL 1 -5.102 -7.263 -3.027 1.00 0.00 H +HETATM 172 H80 UNL 1 -5.986 -6.753 -5.315 1.00 0.00 H +HETATM 173 H81 UNL 1 -5.452 -5.073 -5.144 1.00 0.00 H +HETATM 174 H82 UNL 1 -6.729 -5.724 -4.090 1.00 0.00 H +HETATM 175 H83 UNL 1 -4.856 -2.450 -3.004 1.00 0.00 H +HETATM 176 H84 UNL 1 -5.134 -0.062 -3.105 1.00 0.00 H +HETATM 177 H85 UNL 1 -6.534 -0.240 2.244 1.00 0.00 H +HETATM 178 H86 UNL 1 -7.255 2.023 1.985 1.00 0.00 H +HETATM 179 H87 UNL 1 -6.838 5.405 0.630 1.00 0.00 H +HETATM 180 H88 UNL 1 -6.649 4.113 1.792 1.00 0.00 H +HETATM 181 H89 UNL 1 -9.153 4.792 0.127 1.00 0.00 H +HETATM 182 H90 UNL 1 -9.072 3.381 1.153 1.00 0.00 H +HETATM 183 H91 UNL 1 -8.669 4.834 3.160 1.00 0.00 H +HETATM 184 H92 UNL 1 -8.737 6.268 2.135 1.00 0.00 H +HETATM 185 H93 UNL 1 -11.097 5.716 1.513 1.00 0.00 H +HETATM 186 H94 UNL 1 -11.027 4.271 2.541 1.00 0.00 H +HETATM 187 H95 UNL 1 -10.904 5.884 3.265 1.00 0.00 H +HETATM 188 H96 UNL 1 -4.323 1.561 3.097 1.00 0.00 H +HETATM 189 H97 UNL 1 -2.933 0.638 2.598 1.00 0.00 H +HETATM 190 H98 UNL 1 -2.277 1.859 4.555 1.00 0.00 H +HETATM 191 H99 UNL 1 -1.507 2.752 3.248 1.00 0.00 H +HETATM 192 HA0 UNL 1 -4.102 3.523 4.670 1.00 0.00 H +HETATM 193 HA1 UNL 1 -2.511 4.214 4.940 1.00 0.00 H +HETATM 194 HA2 UNL 1 -2.510 4.994 2.498 1.00 0.00 H +HETATM 195 HA3 UNL 1 -4.219 4.508 2.436 1.00 0.00 H +HETATM 196 HA4 UNL 1 -3.704 5.760 3.559 1.00 0.00 H +CONECT 1 2 93 94 95 +CONECT 2 3 96 97 +CONECT 3 4 98 99 +CONECT 4 5 100 101 +CONECT 5 6 +CONECT 6 7 7 62 +CONECT 7 8 102 +CONECT 8 9 63 63 +CONECT 9 10 103 104 +CONECT 10 11 +CONECT 11 12 105 106 +CONECT 12 13 22 22 +CONECT 13 14 14 107 +CONECT 14 15 20 +CONECT 15 16 +CONECT 16 17 108 109 +CONECT 17 18 110 111 +CONECT 18 19 112 113 +CONECT 19 114 115 116 +CONECT 20 21 21 117 +CONECT 21 22 31 +CONECT 22 23 +CONECT 23 24 24 118 +CONECT 24 25 30 +CONECT 25 26 +CONECT 26 27 119 120 +CONECT 27 28 121 122 +CONECT 28 29 123 124 +CONECT 29 125 126 127 +CONECT 30 31 31 128 +CONECT 31 32 +CONECT 32 33 129 130 +CONECT 33 34 +CONECT 34 35 131 132 +CONECT 35 36 36 45 +CONECT 36 37 42 +CONECT 37 38 +CONECT 38 39 133 134 +CONECT 39 40 135 136 +CONECT 40 41 137 138 +CONECT 41 139 140 141 +CONECT 42 43 43 142 +CONECT 43 44 143 +CONECT 44 45 49 49 +CONECT 45 46 46 +CONECT 46 47 144 +CONECT 47 48 48 145 +CONECT 48 49 88 +CONECT 49 50 +CONECT 50 51 146 147 +CONECT 51 52 +CONECT 52 53 148 149 +CONECT 53 54 54 82 +CONECT 54 55 79 +CONECT 55 56 80 80 +CONECT 56 57 72 72 +CONECT 57 58 150 151 +CONECT 58 59 +CONECT 59 60 152 153 +CONECT 60 61 66 66 +CONECT 61 62 62 63 +CONECT 62 154 +CONECT 63 64 +CONECT 64 65 65 155 +CONECT 65 66 67 +CONECT 66 156 +CONECT 67 68 +CONECT 68 69 157 158 +CONECT 69 70 159 160 +CONECT 70 71 161 162 +CONECT 71 163 164 165 +CONECT 72 73 78 +CONECT 73 74 +CONECT 74 75 166 167 +CONECT 75 76 168 169 +CONECT 76 77 170 171 +CONECT 77 172 173 174 +CONECT 78 79 79 175 +CONECT 79 176 +CONECT 80 81 177 +CONECT 81 82 82 178 +CONECT 82 83 +CONECT 83 84 +CONECT 84 85 179 180 +CONECT 85 86 181 182 +CONECT 86 87 183 184 +CONECT 87 185 186 187 +CONECT 88 89 +CONECT 89 90 188 189 +CONECT 90 91 190 191 +CONECT 91 92 192 193 +CONECT 92 194 195 196 +END diff --git a/structures_3d/RDSCHXSKYCKZCY-UHFFFAOYSA-N.sdf b/structures_3d/RDSCHXSKYCKZCY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..46439be4d62fb3a1003a93b02448a36352b11d61 --- /dev/null +++ b/structures_3d/RDSCHXSKYCKZCY-UHFFFAOYSA-N.sdf @@ -0,0 +1,405 @@ + + RDKit 3D + +196204 0 0 0 0 0 0 0 0999 V2000 + 1.3309 -7.1595 7.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4195 -6.8852 6.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4793 -5.8368 5.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0673 -4.4066 6.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8897 -4.0074 5.4354 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0089 -3.5597 4.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1953 -3.3065 3.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1744 -2.8235 2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4758 -2.5974 1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6468 -2.5228 2.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8608 -2.5386 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8498 -1.5821 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8721 -2.1472 -1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6602 -1.3603 -2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6138 -1.7852 -3.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9307 -3.1413 -3.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4415 -3.3537 -3.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1240 -2.4446 -4.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7236 -2.7557 -6.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4199 0.0033 -1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4107 0.6225 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6714 -0.1807 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6909 0.4346 1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4481 1.7937 1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4585 2.4671 3.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2441 1.7108 4.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5617 1.2868 4.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2651 2.4009 5.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7182 3.5724 4.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1735 2.5690 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1145 1.9999 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6577 2.8941 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4995 2.4053 -2.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3576 2.2492 -1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0417 2.8831 -1.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9561 3.7623 -3.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1045 4.0779 -3.7298 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0209 4.3586 -5.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1883 5.8561 -5.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6244 6.3682 -5.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1575 6.3177 -3.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2629 4.3647 -3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3947 4.1267 -2.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3596 3.2831 -1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1324 2.6256 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1148 1.7490 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2152 1.5653 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3783 2.2872 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4811 3.1236 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7432 3.9595 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5500 3.7495 -1.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0609 2.4322 -2.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7105 1.6401 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5554 0.2196 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7514 -0.4778 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3913 -1.8589 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1340 -2.5256 1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8123 -2.1673 2.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8680 -3.2301 1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5243 -2.7288 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2957 -2.8970 2.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2102 -3.3539 3.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9285 -2.6040 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8737 -2.1016 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3188 -1.8553 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5089 -2.1828 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1437 -1.3304 -1.7379 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2591 -0.7999 -2.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8222 -1.8250 -3.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9137 -2.1440 -4.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3729 -2.8681 -4.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1347 -2.5841 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8492 -3.9184 -0.7428 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3957 -4.7827 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2747 -5.3055 -2.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7234 -6.4100 -3.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7845 -5.9578 -4.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0803 -1.9228 -2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2292 -0.5372 -2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3222 0.2400 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7277 1.5692 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4270 2.2779 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8116 3.5699 -0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1764 4.3898 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6929 4.4038 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1123 5.2449 2.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6240 5.2791 2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4429 2.2792 1.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3104 1.6621 2.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4796 2.4867 3.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1565 3.7688 4.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4066 4.8122 3.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0737 -6.2609 8.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2832 -7.5413 8.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5634 -7.9135 7.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4367 -6.5792 5.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6725 -7.8246 5.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6614 -5.9012 4.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4236 -6.0811 6.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8899 -3.6964 5.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8279 -4.3497 7.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1594 -3.4698 3.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5903 -3.4091 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3894 -1.6348 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6951 -2.2930 2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0293 -3.5711 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0145 -3.2179 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4720 -3.8421 -3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4584 -3.3618 -4.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6392 -4.4038 -4.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9088 -3.1612 -2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2092 -2.5727 -4.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9121 -1.3924 -4.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9313 -3.8018 -6.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2889 -2.1279 -7.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6613 -2.5641 -6.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2229 0.5886 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9019 -0.1750 2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6856 2.3561 4.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5946 0.8455 4.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3473 0.4744 5.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2570 0.8913 4.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6061 2.7633 6.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1441 1.9690 6.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8671 4.1331 4.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3175 4.2631 5.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3333 3.2372 3.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9638 3.6289 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4474 3.9135 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4722 2.9803 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2101 1.1655 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5585 2.6475 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8333 3.8057 -5.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0921 3.9820 -5.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5308 6.4374 -4.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8805 6.0537 -6.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2962 5.8034 -5.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6543 7.4106 -5.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3037 5.2887 -3.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4832 6.8221 -3.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1317 6.8133 -3.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3535 5.0703 -4.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3093 4.6451 -2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7731 1.1761 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1037 0.8716 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3761 3.9369 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4268 5.0110 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2104 1.8710 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7933 2.5197 -2.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2814 -3.6120 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8353 -2.1748 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8010 -3.7271 2.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2064 -3.9976 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1108 -3.5556 4.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7808 -1.8661 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4521 -2.0556 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0373 -0.4202 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8987 0.0699 -3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7569 -1.4243 -3.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0595 -2.7568 -2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4811 -2.7778 -5.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6740 -1.2226 -5.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0774 -2.2053 -3.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1792 -3.7353 -3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8633 -3.2237 -5.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2019 -4.3047 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8493 -5.6233 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8365 -4.4807 -3.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4620 -5.6856 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8473 -6.7623 -4.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1025 -7.2634 -3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9865 -6.7529 -5.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4522 -5.0728 -5.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7294 -5.7238 -4.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8562 -2.4503 -3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1343 -0.0624 -3.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5341 -0.2397 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2552 2.0234 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8382 5.4048 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6492 4.1129 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1533 4.7922 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0716 3.3809 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6690 4.8342 3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7372 6.2685 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0973 5.7157 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0268 4.2712 2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9044 5.8837 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3234 1.5611 3.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9333 0.6381 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2775 1.8590 4.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5067 2.7524 3.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1023 3.5233 4.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5109 4.2145 4.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5105 4.9943 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2191 4.5083 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7043 5.7596 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 14 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 24 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 36 42 1 0 + 42 43 2 0 + 43 44 1 0 + 44 45 1 0 + 45 46 2 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 2 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 2 0 + 61 63 1 0 + 63 64 1 0 + 64 65 2 0 + 65 66 1 0 + 65 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 56 72 2 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 72 78 1 0 + 78 79 2 0 + 55 80 2 0 + 80 81 1 0 + 81 82 2 0 + 82 83 1 0 + 83 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 1 0 + 48 88 1 0 + 88 89 1 0 + 89 90 1 0 + 90 91 1 0 + 91 92 1 0 + 62 6 1 0 + 63 8 2 0 + 22 12 2 0 + 45 35 1 0 + 82 53 1 0 + 31 21 1 0 + 49 44 2 0 + 79 54 1 0 + 66 60 2 0 + 1 93 1 0 + 1 94 1 0 + 1 95 1 0 + 2 96 1 0 + 2 97 1 0 + 3 98 1 0 + 3 99 1 0 + 4100 1 0 + 4101 1 0 + 7102 1 0 + 9103 1 0 + 9104 1 0 + 11105 1 0 + 11106 1 0 + 13107 1 0 + 16108 1 0 + 16109 1 0 + 17110 1 0 + 17111 1 0 + 18112 1 0 + 18113 1 0 + 19114 1 0 + 19115 1 0 + 19116 1 0 + 20117 1 0 + 23118 1 0 + 26119 1 0 + 26120 1 0 + 27121 1 0 + 27122 1 0 + 28123 1 0 + 28124 1 0 + 29125 1 0 + 29126 1 0 + 29127 1 0 + 30128 1 0 + 32129 1 0 + 32130 1 0 + 34131 1 0 + 34132 1 0 + 38133 1 0 + 38134 1 0 + 39135 1 0 + 39136 1 0 + 40137 1 0 + 40138 1 0 + 41139 1 0 + 41140 1 0 + 41141 1 0 + 42142 1 0 + 43143 1 0 + 46144 1 0 + 47145 1 0 + 50146 1 0 + 50147 1 0 + 52148 1 0 + 52149 1 0 + 57150 1 0 + 57151 1 0 + 59152 1 0 + 59153 1 0 + 62154 1 0 + 64155 1 0 + 66156 1 0 + 68157 1 0 + 68158 1 0 + 69159 1 0 + 69160 1 0 + 70161 1 0 + 70162 1 0 + 71163 1 0 + 71164 1 0 + 71165 1 0 + 74166 1 0 + 74167 1 0 + 75168 1 0 + 75169 1 0 + 76170 1 0 + 76171 1 0 + 77172 1 0 + 77173 1 0 + 77174 1 0 + 78175 1 0 + 79176 1 0 + 80177 1 0 + 81178 1 0 + 84179 1 0 + 84180 1 0 + 85181 1 0 + 85182 1 0 + 86183 1 0 + 86184 1 0 + 87185 1 0 + 87186 1 0 + 87187 1 0 + 89188 1 0 + 89189 1 0 + 90190 1 0 + 90191 1 0 + 91192 1 0 + 91193 1 0 + 92194 1 0 + 92195 1 0 + 92196 1 0 +M END diff --git a/structures_3d/RDSCHXSKYCKZCY-UHFFFAOYSA-N.xyz b/structures_3d/RDSCHXSKYCKZCY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8d052777ad424910de6bb01a60bab2dbd4ecac1f --- /dev/null +++ b/structures_3d/RDSCHXSKYCKZCY-UHFFFAOYSA-N.xyz @@ -0,0 +1,198 @@ +196 + +C 1.330904 -7.159470 7.623967 +C 1.419538 -6.885156 6.130685 +C 2.479262 -5.836849 5.779341 +C 2.067277 -4.406586 6.139278 +O 0.889671 -4.007403 5.435424 +C 1.008863 -3.559708 4.146916 +C 2.195270 -3.306451 3.473116 +C 2.174375 -2.823490 2.157530 +C 3.475771 -2.597354 1.408326 +O 4.646801 -2.522843 2.230263 +C 5.860753 -2.538579 1.453313 +C 5.849832 -1.582082 0.267429 +C 5.872123 -2.147226 -1.023567 +C 5.660214 -1.360253 -2.145142 +O 5.613765 -1.785162 -3.441773 +C 5.930745 -3.141306 -3.748964 +C 7.441482 -3.353744 -3.862017 +C 8.124004 -2.444618 -4.889329 +C 7.723625 -2.755674 -6.321834 +C 5.419859 0.003330 -1.975881 +C 5.410732 0.622526 -0.707723 +C 5.671356 -0.180744 0.431604 +C 5.690931 0.434610 1.703972 +C 5.448091 1.793669 1.871357 +O 5.458465 2.467090 3.061458 +C 5.244129 1.710827 4.255720 +C 6.561690 1.286836 4.909038 +C 7.265119 2.400856 5.691435 +C 7.718206 3.572399 4.838977 +C 5.173481 2.568972 0.752712 +C 5.114544 1.999949 -0.533349 +C 4.657739 2.894071 -1.675060 +O 3.499542 2.405260 -2.358309 +C 2.357582 2.249239 -1.516456 +C 1.041671 2.883127 -1.969222 +C 0.956121 3.762293 -3.061632 +O 2.104460 4.077938 -3.729787 +C 2.020853 4.358570 -5.124293 +C 2.188252 5.856059 -5.391192 +C 3.624434 6.368155 -5.229650 +C 4.157546 6.317730 -3.807516 +C -0.262863 4.364733 -3.368277 +C -1.394747 4.126663 -2.588859 +C -1.359575 3.283071 -1.464451 +C -0.132412 2.625592 -1.176687 +C -0.114850 1.749033 -0.073671 +C -1.215213 1.565330 0.757579 +C -2.378281 2.287150 0.545440 +C -2.481078 3.123554 -0.589254 +C -3.743209 3.959480 -0.763485 +O -4.550016 3.749514 -1.923196 +C -5.060944 2.432204 -2.157248 +C -5.710537 1.640107 -1.026793 +C -5.555409 0.219596 -0.988464 +C -5.751421 -0.477807 0.226927 +C -5.391346 -1.858886 0.313023 +C -5.134039 -2.525555 1.649875 +O -3.812254 -2.167257 2.080617 +C -2.868032 -3.230123 1.941855 +C -1.524274 -2.728805 1.435251 +C -0.295733 -2.896998 2.150887 +C -0.210238 -3.353851 3.488393 +C 0.928534 -2.603981 1.494626 +C 0.873707 -2.101575 0.177517 +C -0.318832 -1.855291 -0.492173 +C -1.508852 -2.182832 0.130632 +O -0.143745 -1.330391 -1.737936 +C -1.259146 -0.799918 -2.443268 +C -1.822221 -1.824959 -3.426213 +C -0.913661 -2.143959 -4.618586 +C 0.372940 -2.868082 -4.263347 +C -5.134747 -2.584073 -0.865317 +O -4.849246 -3.918448 -0.742779 +C -5.395701 -4.782671 -1.747723 +C -4.274724 -5.305463 -2.643776 +C -4.723423 -6.410030 -3.599379 +C -5.784503 -5.957781 -4.592198 +C -5.080321 -1.922780 -2.083163 +C -5.229201 -0.537160 -2.131537 +C -6.322207 0.239970 1.294238 +C -6.727663 1.569158 1.154360 +C -6.427017 2.277921 -0.002253 +O -6.811602 3.569890 -0.236498 +C -7.176423 4.389844 0.872275 +C -8.692857 4.403767 1.043719 +C -9.112288 5.244898 2.245359 +C -10.623985 5.279053 2.397364 +O -3.442893 2.279188 1.407811 +C -3.310368 1.662083 2.690015 +C -2.479607 2.486744 3.678415 +C -3.156496 3.768812 4.174290 +C -3.406598 4.812231 3.098550 +H 1.073746 -6.260949 8.190823 +H 2.283175 -7.541304 8.004969 +H 0.563409 -7.913456 7.823854 +H 0.436673 -6.579227 5.759766 +H 1.672549 -7.824590 5.625328 +H 2.661435 -5.901193 4.700706 +H 3.423588 -6.081102 6.278456 +H 2.889860 -3.696400 5.997920 +H 1.827904 -4.349658 7.206499 +H 3.159363 -3.469752 3.941629 +H 3.590278 -3.409132 0.679691 +H 3.389380 -1.634845 0.901618 +H 6.695078 -2.293005 2.119648 +H 6.029336 -3.571082 1.124547 +H 6.014451 -3.217947 -1.114648 +H 5.471981 -3.842142 -3.042912 +H 5.458378 -3.361805 -4.711356 +H 7.639153 -4.403817 -4.109178 +H 7.908783 -3.161235 -2.889684 +H 9.209199 -2.572746 -4.798010 +H 7.912061 -1.392407 -4.669893 +H 7.931342 -3.801841 -6.565818 +H 8.288900 -2.127920 -7.016769 +H 6.661338 -2.564058 -6.495988 +H 5.222885 0.588610 -2.872730 +H 5.901891 -0.175022 2.574611 +H 4.685607 2.356051 4.944833 +H 4.594622 0.845521 4.072997 +H 6.347284 0.474412 5.614347 +H 7.257021 0.891337 4.160376 +H 6.606054 2.763276 6.488985 +H 8.144107 1.969038 6.184016 +H 6.867052 4.133130 4.447620 +H 8.317527 4.263052 5.440159 +H 8.333302 3.237187 3.998690 +H 4.963763 3.628888 0.892797 +H 4.447445 3.913535 -1.326436 +H 5.472166 2.980255 -2.403779 +H 2.210123 1.165470 -1.444191 +H 2.558495 2.647530 -0.514876 +H 2.833346 3.805680 -5.613516 +H 1.092095 3.981955 -5.568879 +H 1.530809 6.437359 -4.735522 +H 1.880480 6.053688 -6.425741 +H 4.296190 5.803368 -5.887272 +H 3.654269 7.410638 -5.570902 +H 4.303665 5.288668 -3.473078 +H 3.483176 6.822077 -3.109310 +H 5.131686 6.813348 -3.756300 +H -0.353514 5.070338 -4.186644 +H -2.309334 4.645073 -2.868479 +H 0.773078 1.176062 0.182397 +H -1.103735 0.871568 1.584488 +H -4.376086 3.936920 0.124092 +H -3.426788 5.010991 -0.802169 +H -4.210358 1.871046 -2.559716 +H -5.793296 2.519685 -2.969307 +H -5.281383 -3.612012 1.620564 +H -5.835301 -2.174831 2.409823 +H -2.800984 -3.727109 2.910640 +H -3.206374 -3.997599 1.235804 +H -1.110780 -3.555628 4.062947 +H 1.780765 -1.866105 -0.375480 +H -2.452053 -2.055568 -0.387775 +H -2.037276 -0.420162 -1.772457 +H -0.898709 0.069943 -3.006400 +H -2.756873 -1.424337 -3.833758 +H -2.059529 -2.756830 -2.899985 +H -1.481120 -2.777819 -5.311777 +H -0.673963 -1.222576 -5.162418 +H 1.077414 -2.205270 -3.753873 +H 0.179219 -3.735291 -3.624114 +H 0.863339 -3.223730 -5.175359 +H -6.201902 -4.304673 -2.315736 +H -5.849314 -5.623343 -1.212177 +H -3.836523 -4.480711 -3.217062 +H -3.461977 -5.685628 -2.011515 +H -3.847310 -6.762338 -4.156514 +H -5.102484 -7.263426 -3.026777 +H -5.986464 -6.752944 -5.315319 +H -5.452195 -5.072827 -5.143978 +H -6.729445 -5.723787 -4.090140 +H -4.856174 -2.450284 -3.003785 +H -5.134258 -0.062446 -3.105180 +H -6.534133 -0.239691 2.244362 +H -7.255210 2.023437 1.984771 +H -6.838157 5.404768 0.629816 +H -6.649164 4.112949 1.792220 +H -9.153273 4.792243 0.126985 +H -9.071579 3.380912 1.153230 +H -8.669009 4.834221 3.159796 +H -8.737202 6.268486 2.135348 +H -11.097290 5.715720 1.512661 +H -11.026810 4.271214 2.541053 +H -10.904438 5.883699 3.265179 +H -4.323449 1.561118 3.096866 +H -2.933290 0.638133 2.598462 +H -2.277450 1.858965 4.555198 +H -1.506743 2.752368 3.248266 +H -4.102281 3.523328 4.669677 +H -2.510872 4.214482 4.940028 +H -2.510463 4.994302 2.498364 +H -4.219095 4.508278 2.436136 +H -3.704291 5.759559 3.558977 diff --git a/structures_3d/REDXJYDRNCIFBQ-UHFFFAOYSA-N.pdb b/structures_3d/REDXJYDRNCIFBQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4dd437184f514d45caed6c875ec2340bf202e586 --- /dev/null +++ b/structures_3d/REDXJYDRNCIFBQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 AL1 UNL 1 0.000 0.000 0.000 1.00 0.00 AL3+ +END diff --git a/structures_3d/REDXJYDRNCIFBQ-UHFFFAOYSA-N.sdf b/structures_3d/REDXJYDRNCIFBQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..54bb88ed0a34634df7847482fb8d14bfc1bda832 --- /dev/null +++ b/structures_3d/REDXJYDRNCIFBQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Al 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 3 +M END diff --git a/structures_3d/REDXJYDRNCIFBQ-UHFFFAOYSA-N.xyz b/structures_3d/REDXJYDRNCIFBQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6804d6447cd126e78aa40e56b5247b30d10dd874 --- /dev/null +++ b/structures_3d/REDXJYDRNCIFBQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Al 0.000000 0.000000 0.000000 diff --git a/structures_3d/RERRMBXDSFMBQE-ZFWWWQNUSA-N.pdb b/structures_3d/RERRMBXDSFMBQE-ZFWWWQNUSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fabe886423034a39707b71d4eff3df44d04b4ad8 --- /dev/null +++ b/structures_3d/RERRMBXDSFMBQE-ZFWWWQNUSA-N.pdb @@ -0,0 +1,75 @@ +HETATM 1 C1 UNL 1 -4.231 -3.056 1.387 1.00 0.00 C +HETATM 2 S1 UNL 1 -4.952 -1.441 1.001 1.00 0.00 S +HETATM 3 C2 UNL 1 -4.464 -1.294 -0.748 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.959 -1.200 -1.002 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.206 -0.115 -0.225 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.686 1.297 -0.619 1.00 0.00 C +HETATM 7 O1 UNL 1 -2.158 1.932 -1.534 1.00 0.00 O +HETATM 8 N1 UNL 1 -3.768 1.766 0.081 1.00 0.00 N +HETATM 9 C6 UNL 1 -4.278 3.109 -0.138 1.00 0.00 C +HETATM 10 C7 UNL 1 -5.437 3.399 0.794 1.00 0.00 C +HETATM 11 O2 UNL 1 -5.818 2.696 1.717 1.00 0.00 O +HETATM 12 O3 UNL 1 -6.045 4.571 0.527 1.00 0.00 O +HETATM 13 N2 UNL 1 -0.782 -0.165 -0.573 1.00 0.00 N +HETATM 14 C8 UNL 1 0.169 0.204 0.361 1.00 0.00 C +HETATM 15 O4 UNL 1 -0.080 0.309 1.559 1.00 0.00 O +HETATM 16 C9 UNL 1 1.587 0.407 -0.208 1.00 0.00 C +HETATM 17 C10 UNL 1 2.264 -0.970 -0.314 1.00 0.00 C +HETATM 18 C11 UNL 1 3.751 -0.897 -0.476 1.00 0.00 C +HETATM 19 C12 UNL 1 4.459 -1.000 -1.658 1.00 0.00 C +HETATM 20 N3 UNL 1 5.792 -0.877 -1.373 1.00 0.00 N +HETATM 21 C13 UNL 1 5.978 -0.710 -0.021 1.00 0.00 C +HETATM 22 C14 UNL 1 7.158 -0.551 0.715 1.00 0.00 C +HETATM 23 C15 UNL 1 7.043 -0.394 2.099 1.00 0.00 C +HETATM 24 C16 UNL 1 5.796 -0.395 2.719 1.00 0.00 C +HETATM 25 C17 UNL 1 4.625 -0.555 1.968 1.00 0.00 C +HETATM 26 C18 UNL 1 4.714 -0.717 0.570 1.00 0.00 C +HETATM 27 N4 UNL 1 1.530 1.123 -1.507 1.00 0.00 N +HETATM 28 H1 UNL 1 -4.542 -3.354 2.392 1.00 0.00 H +HETATM 29 H2 UNL 1 -3.140 -3.005 1.368 1.00 0.00 H +HETATM 30 H3 UNL 1 -4.580 -3.811 0.678 1.00 0.00 H +HETATM 31 H4 UNL 1 -4.876 -2.150 -1.294 1.00 0.00 H +HETATM 32 H5 UNL 1 -4.964 -0.408 -1.153 1.00 0.00 H +HETATM 33 H6 UNL 1 -2.497 -2.174 -0.793 1.00 0.00 H +HETATM 34 H7 UNL 1 -2.815 -1.039 -2.080 1.00 0.00 H +HETATM 35 H8 UNL 1 -2.312 -0.247 0.856 1.00 0.00 H +HETATM 36 H9 UNL 1 -4.110 1.258 0.896 1.00 0.00 H +HETATM 37 H10 UNL 1 -3.471 3.823 0.050 1.00 0.00 H +HETATM 38 H11 UNL 1 -4.611 3.180 -1.178 1.00 0.00 H +HETATM 39 H12 UNL 1 -6.753 4.635 1.202 1.00 0.00 H +HETATM 40 H13 UNL 1 -0.575 0.144 -1.515 1.00 0.00 H +HETATM 41 H14 UNL 1 2.123 1.053 0.498 1.00 0.00 H +HETATM 42 H15 UNL 1 1.832 -1.542 -1.147 1.00 0.00 H +HETATM 43 H16 UNL 1 2.042 -1.562 0.585 1.00 0.00 H +HETATM 44 H17 UNL 1 4.125 -1.136 -2.677 1.00 0.00 H +HETATM 45 H18 UNL 1 6.538 -0.903 -2.053 1.00 0.00 H +HETATM 46 H19 UNL 1 8.131 -0.547 0.235 1.00 0.00 H +HETATM 47 H20 UNL 1 7.940 -0.267 2.700 1.00 0.00 H +HETATM 48 H21 UNL 1 5.727 -0.269 3.797 1.00 0.00 H +HETATM 49 H22 UNL 1 3.659 -0.551 2.463 1.00 0.00 H +HETATM 50 H23 UNL 1 0.861 1.892 -1.455 1.00 0.00 H +HETATM 51 H24 UNL 1 1.269 0.501 -2.264 1.00 0.00 H +CONECT 1 2 28 29 30 +CONECT 2 3 +CONECT 3 4 31 32 +CONECT 4 5 33 34 +CONECT 5 6 13 35 +CONECT 6 7 7 8 +CONECT 8 9 36 +CONECT 9 10 37 38 +CONECT 10 11 11 12 +CONECT 12 39 +CONECT 13 14 40 +CONECT 14 15 15 16 +CONECT 16 17 27 41 +CONECT 17 18 42 43 +CONECT 18 19 19 26 +CONECT 19 20 44 +CONECT 20 21 45 +CONECT 21 22 22 26 +CONECT 22 23 46 +CONECT 23 24 24 47 +CONECT 24 25 48 +CONECT 25 26 26 49 +CONECT 27 50 51 +END diff --git a/structures_3d/RERRMBXDSFMBQE-ZFWWWQNUSA-N.sdf b/structures_3d/RERRMBXDSFMBQE-ZFWWWQNUSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8f712645cfbe400075e84141a18d8876d22ecea8 --- /dev/null +++ b/structures_3d/RERRMBXDSFMBQE-ZFWWWQNUSA-N.sdf @@ -0,0 +1,108 @@ + + RDKit 3D + + 51 52 0 0 0 0 0 0 0 0999 V2000 + -4.2308 -3.0564 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9519 -1.4406 1.0011 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4643 -1.2936 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9593 -1.2001 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2058 -0.1146 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6860 1.2968 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1582 1.9316 -1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7677 1.7663 0.0811 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2778 3.1087 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4373 3.3987 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8183 2.6956 1.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0445 4.5715 0.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7825 -0.1649 -0.5726 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1690 0.2042 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0796 0.3092 1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5870 0.4073 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2637 -0.9704 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7512 -0.8975 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4586 -0.9997 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7917 -0.8773 -1.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9776 -0.7099 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1581 -0.5508 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0425 -0.3938 2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7956 -0.3952 2.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6254 -0.5552 1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7141 -0.7167 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5302 1.1232 -1.5067 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5421 -3.3543 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1396 -3.0055 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5803 -3.8114 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8764 -2.1498 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9642 -0.4075 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4970 -2.1735 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8152 -1.0387 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3118 -0.2469 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1096 1.2576 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4712 3.8234 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6111 3.1803 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7531 4.6347 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5751 0.1444 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1231 1.0531 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8316 -1.5415 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0420 -1.5619 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1246 -1.1361 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5375 -0.9028 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1307 -0.5466 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9402 -0.2666 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7269 -0.2691 3.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6586 -0.5514 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8614 1.8924 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2692 0.5010 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 5 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 16 27 1 0 + 26 18 1 0 + 26 21 1 0 + 1 28 1 0 + 1 29 1 0 + 1 30 1 0 + 3 31 1 0 + 3 32 1 0 + 4 33 1 0 + 4 34 1 0 + 5 35 1 0 + 8 36 1 0 + 9 37 1 0 + 9 38 1 0 + 12 39 1 0 + 13 40 1 0 + 16 41 1 0 + 17 42 1 0 + 17 43 1 0 + 19 44 1 0 + 20 45 1 0 + 22 46 1 0 + 23 47 1 0 + 24 48 1 0 + 25 49 1 0 + 27 50 1 0 + 27 51 1 0 +M END diff --git a/structures_3d/RERRMBXDSFMBQE-ZFWWWQNUSA-N.xyz b/structures_3d/RERRMBXDSFMBQE-ZFWWWQNUSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b4a43794759c684547a45e4ed014c518156eff62 --- /dev/null +++ b/structures_3d/RERRMBXDSFMBQE-ZFWWWQNUSA-N.xyz @@ -0,0 +1,53 @@ +51 + +C -4.230820 -3.056372 1.386859 +S -4.951897 -1.440628 1.001091 +C -4.464341 -1.293627 -0.748424 +C -2.959310 -1.200094 -1.002153 +C -2.205838 -0.114557 -0.225047 +C -2.685955 1.296835 -0.619252 +O -2.158189 1.931570 -1.534020 +N -3.767727 1.766283 0.081063 +C -4.277796 3.108690 -0.138244 +C -5.437322 3.398744 0.793711 +O -5.818265 2.695632 1.716985 +O -6.044550 4.571480 0.526849 +N -0.782478 -0.164871 -0.572579 +C 0.168990 0.204153 0.360959 +O -0.079576 0.309248 1.559105 +C 1.587047 0.407259 -0.208028 +C 2.263703 -0.970388 -0.314173 +C 3.751175 -0.897476 -0.475563 +C 4.458608 -0.999731 -1.657553 +N 5.791666 -0.877334 -1.372740 +C 5.977620 -0.709875 -0.020796 +C 7.158145 -0.550772 0.715076 +C 7.042531 -0.393762 2.099315 +C 5.795594 -0.395224 2.719500 +C 4.625375 -0.555179 1.968297 +C 4.714071 -0.716695 0.570020 +N 1.530201 1.123231 -1.506668 +H -4.542080 -3.354285 2.391722 +H -3.139559 -3.005471 1.368240 +H -4.580318 -3.811368 0.678047 +H -4.876448 -2.149813 -1.293892 +H -4.964161 -0.407509 -1.153025 +H -2.496989 -2.173503 -0.792657 +H -2.815160 -1.038661 -2.079561 +H -2.311775 -0.246876 0.855799 +H -4.109604 1.257603 0.896174 +H -3.471192 3.823428 0.049989 +H -4.611051 3.180298 -1.177891 +H -6.753107 4.634696 1.202052 +H -0.575062 0.144418 -1.515236 +H 2.123082 1.053089 0.497545 +H 1.831608 -1.541536 -1.147376 +H 2.042033 -1.561908 0.584653 +H 4.124646 -1.136134 -2.677112 +H 6.537507 -0.902782 -2.053388 +H 8.130697 -0.546582 0.234527 +H 7.940245 -0.266554 2.699777 +H 5.726894 -0.269119 3.797065 +H 3.658556 -0.551422 2.463303 +H 0.861368 1.892432 -1.455150 +H 1.269206 0.501019 -2.264447 diff --git a/structures_3d/RFCVXVPWSPOMFJ-STQMWFEESA-N.pdb b/structures_3d/RFCVXVPWSPOMFJ-STQMWFEESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..725361de1cc33ec5e27f3ef8f928ef6aa7d9e6b3 --- /dev/null +++ b/structures_3d/RFCVXVPWSPOMFJ-STQMWFEESA-N.pdb @@ -0,0 +1,61 @@ +HETATM 1 C1 UNL 1 4.507 0.008 -0.353 1.00 0.00 C +HETATM 2 C2 UNL 1 3.321 -0.856 -0.780 1.00 0.00 C +HETATM 3 C3 UNL 1 3.767 -1.832 -1.871 1.00 0.00 C +HETATM 4 C4 UNL 1 2.727 -1.636 0.409 1.00 0.00 C +HETATM 5 C5 UNL 1 1.996 -0.751 1.426 1.00 0.00 C +HETATM 6 C6 UNL 1 1.627 -1.593 2.646 1.00 0.00 C +HETATM 7 O1 UNL 1 0.534 -2.090 2.874 1.00 0.00 O +HETATM 8 O2 UNL 1 2.663 -1.809 3.480 1.00 0.00 O +HETATM 9 N1 UNL 1 0.745 -0.236 0.866 1.00 0.00 N +HETATM 10 C7 UNL 1 0.239 0.978 1.291 1.00 0.00 C +HETATM 11 O3 UNL 1 0.889 1.744 2.003 1.00 0.00 O +HETATM 12 C8 UNL 1 -1.240 1.240 0.897 1.00 0.00 C +HETATM 13 C9 UNL 1 -1.491 1.045 -0.608 1.00 0.00 C +HETATM 14 C10 UNL 1 -2.961 0.922 -0.944 1.00 0.00 C +HETATM 15 C11 UNL 1 -3.627 -0.300 -0.786 1.00 0.00 C +HETATM 16 C12 UNL 1 -4.986 -0.406 -1.082 1.00 0.00 C +HETATM 17 C13 UNL 1 -5.691 0.705 -1.538 1.00 0.00 C +HETATM 18 C14 UNL 1 -5.039 1.923 -1.697 1.00 0.00 C +HETATM 19 C15 UNL 1 -3.681 2.032 -1.400 1.00 0.00 C +HETATM 20 N2 UNL 1 -1.623 2.611 1.305 1.00 0.00 N +HETATM 21 H1 UNL 1 4.957 0.512 -1.218 1.00 0.00 H +HETATM 22 H2 UNL 1 4.201 0.783 0.354 1.00 0.00 H +HETATM 23 H3 UNL 1 5.288 -0.599 0.119 1.00 0.00 H +HETATM 24 H4 UNL 1 2.549 -0.203 -1.210 1.00 0.00 H +HETATM 25 H5 UNL 1 2.901 -2.364 -2.281 1.00 0.00 H +HETATM 26 H6 UNL 1 4.464 -2.582 -1.479 1.00 0.00 H +HETATM 27 H7 UNL 1 4.260 -1.307 -2.698 1.00 0.00 H +HETATM 28 H8 UNL 1 2.031 -2.401 0.034 1.00 0.00 H +HETATM 29 H9 UNL 1 3.533 -2.190 0.911 1.00 0.00 H +HETATM 30 H10 UNL 1 2.613 0.079 1.763 1.00 0.00 H +HETATM 31 H11 UNL 1 2.284 -2.346 4.206 1.00 0.00 H +HETATM 32 H12 UNL 1 0.055 -0.949 0.660 1.00 0.00 H +HETATM 33 H13 UNL 1 -1.832 0.532 1.491 1.00 0.00 H +HETATM 34 H14 UNL 1 -1.044 1.870 -1.178 1.00 0.00 H +HETATM 35 H15 UNL 1 -0.989 0.146 -0.986 1.00 0.00 H +HETATM 36 H16 UNL 1 -3.093 -1.177 -0.431 1.00 0.00 H +HETATM 37 H17 UNL 1 -5.495 -1.355 -0.956 1.00 0.00 H +HETATM 38 H18 UNL 1 -6.750 0.621 -1.767 1.00 0.00 H +HETATM 39 H19 UNL 1 -5.588 2.790 -2.050 1.00 0.00 H +HETATM 40 H20 UNL 1 -3.184 2.992 -1.520 1.00 0.00 H +HETATM 41 H21 UNL 1 -2.634 2.649 1.425 1.00 0.00 H +HETATM 42 H22 UNL 1 -1.202 2.798 2.221 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 4 24 +CONECT 3 25 26 27 +CONECT 4 5 28 29 +CONECT 5 6 9 30 +CONECT 6 7 7 8 +CONECT 8 31 +CONECT 9 10 32 +CONECT 10 11 11 12 +CONECT 12 13 20 33 +CONECT 13 14 34 35 +CONECT 14 15 15 19 +CONECT 15 16 36 +CONECT 16 17 17 37 +CONECT 17 18 38 +CONECT 18 19 19 39 +CONECT 19 40 +CONECT 20 41 42 +END diff --git a/structures_3d/RFCVXVPWSPOMFJ-STQMWFEESA-N.sdf b/structures_3d/RFCVXVPWSPOMFJ-STQMWFEESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..df0794dbf8ea6ac7a336c046ac59f32b84a74d6f --- /dev/null +++ b/structures_3d/RFCVXVPWSPOMFJ-STQMWFEESA-N.sdf @@ -0,0 +1,89 @@ + + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + 4.5074 0.0078 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3208 -0.8558 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7673 -1.8319 -1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7266 -1.6361 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9964 -0.7511 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6275 -1.5930 2.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5335 -2.0899 2.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6628 -1.8089 3.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7451 -0.2360 0.8661 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2392 0.9783 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8886 1.7441 2.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2401 1.2399 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4913 1.0445 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9608 0.9220 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6267 -0.2997 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9858 -0.4058 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6914 0.7055 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0392 1.9235 -1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6806 2.0324 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6226 2.6112 1.3049 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9565 0.5121 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2007 0.7832 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2878 -0.5985 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5494 -0.2034 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9010 -2.3644 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4640 -2.5824 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2604 -1.3069 -2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0312 -2.4008 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5328 -2.1900 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6130 0.0786 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2839 -2.3461 4.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0545 -0.9491 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8319 0.5315 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0443 1.8703 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9893 0.1459 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0931 -1.1770 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4955 -1.3555 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7499 0.6214 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5883 2.7904 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1840 2.9922 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6338 2.6494 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2017 2.7983 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 12 20 1 0 + 19 14 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 2 24 1 0 + 3 25 1 0 + 3 26 1 0 + 3 27 1 0 + 4 28 1 0 + 4 29 1 0 + 5 30 1 0 + 8 31 1 0 + 9 32 1 0 + 12 33 1 0 + 13 34 1 0 + 13 35 1 0 + 15 36 1 0 + 16 37 1 0 + 17 38 1 0 + 18 39 1 0 + 19 40 1 0 + 20 41 1 0 + 20 42 1 0 +M END diff --git a/structures_3d/RFCVXVPWSPOMFJ-STQMWFEESA-N.xyz b/structures_3d/RFCVXVPWSPOMFJ-STQMWFEESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..44d2c19d5583ff33e6a76ced2dbeec410049adc5 --- /dev/null +++ b/structures_3d/RFCVXVPWSPOMFJ-STQMWFEESA-N.xyz @@ -0,0 +1,44 @@ +42 + +C 4.507442 0.007757 -0.353393 +C 3.320816 -0.855841 -0.779829 +C 3.767274 -1.831900 -1.870854 +C 2.726568 -1.636118 0.408822 +C 1.996354 -0.751087 1.425855 +C 1.627475 -1.593030 2.646075 +O 0.533526 -2.089901 2.873927 +O 2.662755 -1.808897 3.480338 +N 0.745055 -0.235978 0.866141 +C 0.239183 0.978293 1.291343 +O 0.888560 1.744079 2.003111 +C -1.240064 1.239939 0.897186 +C -1.491306 1.044541 -0.608052 +C -2.960849 0.921968 -0.944411 +C -3.626694 -0.299744 -0.786029 +C -4.985826 -0.405801 -1.081867 +C -5.691438 0.705478 -1.537674 +C -5.039211 1.923454 -1.696816 +C -3.680626 2.032432 -1.400380 +N -1.622593 2.611160 1.304938 +H 4.956542 0.512088 -1.217775 +H 4.200668 0.783154 0.354239 +H 5.287795 -0.598535 0.118862 +H 2.549381 -0.203378 -1.210035 +H 2.901039 -2.364398 -2.281334 +H 4.464030 -2.582352 -1.478790 +H 4.260445 -1.306935 -2.697830 +H 2.031175 -2.400811 0.034112 +H 3.532820 -2.189994 0.910989 +H 2.613041 0.078567 1.763056 +H 2.283931 -2.346121 4.205568 +H 0.054503 -0.949118 0.659999 +H -1.831885 0.531514 1.490768 +H -1.044348 1.870350 -1.177795 +H -0.989331 0.145908 -0.985567 +H -3.093062 -1.177009 -0.431196 +H -5.495483 -1.355455 -0.955510 +H -6.749889 0.621428 -1.767202 +H -5.588348 2.790379 -2.050220 +H -3.183980 2.992153 -1.520448 +H -2.633796 2.649433 1.424761 +H -1.201650 2.798328 2.220967 diff --git a/structures_3d/RFCZLPWIBAYPDP-UHFFFAOYSA-O.pdb b/structures_3d/RFCZLPWIBAYPDP-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ad51e8ead44dc3190828f5eec7bad6afa5116b1 --- /dev/null +++ b/structures_3d/RFCZLPWIBAYPDP-UHFFFAOYSA-O.pdb @@ -0,0 +1,53 @@ +HETATM 1 C1 UNL 1 -3.034 1.234 1.056 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.551 2.339 0.132 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.507 3.385 -0.269 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.934 4.157 0.909 1.00 0.00 C +HETATM 5 N1 UNL 1 -1.941 0.470 0.479 1.00 0.00 N +HETATM 6 C5 UNL 1 -2.194 -0.498 -0.473 1.00 0.00 C +HETATM 7 O1 UNL 1 -3.323 -0.807 -0.828 1.00 0.00 O +HETATM 8 C6 UNL 1 -1.000 -1.105 -1.025 1.00 0.00 C +HETATM 9 C7 UNL 1 -0.837 -1.654 -2.282 1.00 0.00 C +HETATM 10 C8 UNL 1 0.467 -2.190 -2.355 1.00 0.00 C +HETATM 11 C9 UNL 1 1.097 -1.982 -1.136 1.00 0.00 C +HETATM 12 N2 UNL 1 0.177 -1.327 -0.341 1.00 0.00 N +HETATM 13 C10 UNL 1 2.420 -2.431 -0.779 1.00 0.00 C +HETATM 14 O2 UNL 1 3.067 -3.268 -1.393 1.00 0.00 O +HETATM 15 N3 UNL 1 2.989 -1.815 0.362 1.00 0.00 N +HETATM 16 C11 UNL 1 4.192 -2.115 0.871 1.00 0.00 C +HETATM 17 N4 UNL 1 4.972 -3.060 0.346 1.00 0.00 N1+ +HETATM 18 N5 UNL 1 4.639 -1.452 1.946 1.00 0.00 N +HETATM 19 H1 UNL 1 -2.675 1.648 2.003 1.00 0.00 H +HETATM 20 H2 UNL 1 -3.854 0.545 1.290 1.00 0.00 H +HETATM 21 H3 UNL 1 -3.952 1.889 -0.785 1.00 0.00 H +HETATM 22 H4 UNL 1 -4.391 2.842 0.625 1.00 0.00 H +HETATM 23 H5 UNL 1 -1.690 2.913 -0.828 1.00 0.00 H +HETATM 24 H6 UNL 1 -2.981 4.099 -0.955 1.00 0.00 H +HETATM 25 H7 UNL 1 -1.278 4.956 0.551 1.00 0.00 H +HETATM 26 H8 UNL 1 -1.340 3.510 1.562 1.00 0.00 H +HETATM 27 H9 UNL 1 -2.731 4.614 1.505 1.00 0.00 H +HETATM 28 H10 UNL 1 -1.045 0.930 0.446 1.00 0.00 H +HETATM 29 H11 UNL 1 -1.597 -1.675 -3.056 1.00 0.00 H +HETATM 30 H12 UNL 1 0.898 -2.702 -3.209 1.00 0.00 H +HETATM 31 H13 UNL 1 0.266 -1.131 0.646 1.00 0.00 H +HETATM 32 H14 UNL 1 2.486 -1.065 0.797 1.00 0.00 H +HETATM 33 H15 UNL 1 4.650 -3.562 -0.487 1.00 0.00 H +HETATM 34 H16 UNL 1 5.881 -3.306 0.712 1.00 0.00 H +HETATM 35 H17 UNL 1 5.547 -1.668 2.343 1.00 0.00 H +HETATM 36 H18 UNL 1 4.112 -0.722 2.405 1.00 0.00 H +CONECT 1 2 5 19 20 +CONECT 2 3 21 22 +CONECT 3 4 23 24 +CONECT 4 25 26 27 +CONECT 5 6 28 +CONECT 6 7 7 8 +CONECT 8 9 9 12 +CONECT 9 10 29 +CONECT 10 11 11 30 +CONECT 11 12 13 +CONECT 12 31 +CONECT 13 14 14 15 +CONECT 15 16 32 +CONECT 16 17 17 18 +CONECT 17 33 34 +CONECT 18 35 36 +END diff --git a/structures_3d/RFCZLPWIBAYPDP-UHFFFAOYSA-O.sdf b/structures_3d/RFCZLPWIBAYPDP-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e2262592c94177485ed4912f5ca0160470958a06 --- /dev/null +++ b/structures_3d/RFCZLPWIBAYPDP-UHFFFAOYSA-O.sdf @@ -0,0 +1,78 @@ + + RDKit 3D + + 36 36 0 0 0 0 0 0 0 0999 V2000 + -3.0344 1.2340 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5507 2.3386 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5067 3.3854 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9340 4.1569 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9413 0.4703 0.4794 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1939 -0.4975 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3234 -0.8067 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0003 -1.1051 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8371 -1.6541 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4666 -2.1896 -2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0966 -1.9819 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1765 -1.3272 -0.3406 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4201 -2.4315 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0669 -3.2678 -1.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9891 -1.8149 0.3621 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1922 -2.1151 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9718 -3.0595 0.3459 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6388 -1.4521 1.9464 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6753 1.6483 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8543 0.5451 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9525 1.8894 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3909 2.8423 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6904 2.9135 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9805 4.0985 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2776 4.9565 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3403 3.5100 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7306 4.6140 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0452 0.9303 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5972 -1.6749 -3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8976 -2.7023 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2656 -1.1307 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4856 -1.0646 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6502 -3.5617 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8807 -3.3062 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5467 -1.6681 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1116 -0.7215 2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 11 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 12 8 1 0 + 1 19 1 0 + 1 20 1 0 + 2 21 1 0 + 2 22 1 0 + 3 23 1 0 + 3 24 1 0 + 4 25 1 0 + 4 26 1 0 + 4 27 1 0 + 5 28 1 0 + 9 29 1 0 + 10 30 1 0 + 12 31 1 0 + 15 32 1 0 + 17 33 1 0 + 17 34 1 0 + 18 35 1 0 + 18 36 1 0 +M CHG 1 17 1 +M END diff --git a/structures_3d/RFCZLPWIBAYPDP-UHFFFAOYSA-O.xyz b/structures_3d/RFCZLPWIBAYPDP-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c946ab004de42fc589c40f5c8678bcca7dda9f74 --- /dev/null +++ b/structures_3d/RFCZLPWIBAYPDP-UHFFFAOYSA-O.xyz @@ -0,0 +1,38 @@ +36 + +C -3.034419 1.234008 1.056368 +C -3.550676 2.338622 0.131868 +C -2.506705 3.385380 -0.269127 +C -1.934042 4.156870 0.909470 +N -1.941288 0.470339 0.479352 +C -2.193892 -0.497529 -0.473230 +O -3.323354 -0.806718 -0.828288 +C -1.000278 -1.105057 -1.025276 +C -0.837106 -1.654119 -2.281893 +C 0.466645 -2.189590 -2.355289 +C 1.096596 -1.981897 -1.136430 +N 0.176546 -1.327172 -0.340648 +C 2.420135 -2.431466 -0.779167 +O 3.066906 -3.267821 -1.392902 +N 2.989115 -1.814890 0.362094 +C 4.192235 -2.115121 0.870670 +N 4.971789 -3.059505 0.345941 +N 4.638755 -1.452134 1.946447 +H -2.675337 1.648261 2.003315 +H -3.854262 0.545077 1.290157 +H -3.952497 1.889422 -0.784509 +H -4.390945 2.842260 0.625333 +H -1.690362 2.913475 -0.827537 +H -2.980515 4.098546 -0.954515 +H -1.277643 4.956463 0.551214 +H -1.340311 3.509993 1.561871 +H -2.730618 4.613977 1.504854 +H -1.045239 0.930312 0.446072 +H -1.597240 -1.674852 -3.056277 +H 0.897602 -2.702300 -3.209351 +H 0.265561 -1.130750 0.646397 +H 2.485563 -1.064559 0.796689 +H 4.650220 -3.561732 -0.486861 +H 5.880703 -3.306202 0.711753 +H 5.546746 -1.668057 2.342982 +H 4.111608 -0.721534 2.405375 diff --git a/structures_3d/RFHAOTPXVQNOHP-UHFFFAOYSA-N.pdb b/structures_3d/RFHAOTPXVQNOHP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3fdc2bcda0e3ff96dfea87092c41fbb871dabb03 --- /dev/null +++ b/structures_3d/RFHAOTPXVQNOHP-UHFFFAOYSA-N.pdb @@ -0,0 +1,53 @@ +HETATM 1 C1 UNL 1 2.367 -1.495 -1.130 1.00 0.00 C +HETATM 2 C2 UNL 1 1.175 -0.820 -0.842 1.00 0.00 C +HETATM 3 C3 UNL 1 0.795 -0.553 0.486 1.00 0.00 C +HETATM 4 C4 UNL 1 1.685 -0.966 1.494 1.00 0.00 C +HETATM 5 C5 UNL 1 2.872 -1.637 1.222 1.00 0.00 C +HETATM 6 C6 UNL 1 3.201 -1.899 -0.097 1.00 0.00 C +HETATM 7 F1 UNL 1 4.342 -2.541 -0.378 1.00 0.00 F +HETATM 8 F2 UNL 1 1.380 -0.712 2.777 1.00 0.00 F +HETATM 9 C7 UNL 1 -0.488 0.206 0.847 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.161 1.672 1.257 1.00 0.00 C +HETATM 11 N1 UNL 1 0.074 2.599 0.176 1.00 0.00 N +HETATM 12 C9 UNL 1 -0.661 3.696 -0.151 1.00 0.00 C +HETATM 13 N2 UNL 1 -0.132 4.277 -1.201 1.00 0.00 N +HETATM 14 C10 UNL 1 0.956 3.497 -1.471 1.00 0.00 C +HETATM 15 N3 UNL 1 1.119 2.455 -0.651 1.00 0.00 N +HETATM 16 C11 UNL 1 -1.615 0.200 -0.222 1.00 0.00 C +HETATM 17 N4 UNL 1 -2.086 -1.117 -0.605 1.00 0.00 N +HETATM 18 C12 UNL 1 -2.810 -2.002 0.132 1.00 0.00 C +HETATM 19 N5 UNL 1 -3.107 -3.049 -0.603 1.00 0.00 N +HETATM 20 C13 UNL 1 -2.552 -2.741 -1.811 1.00 0.00 C +HETATM 21 N6 UNL 1 -1.932 -1.560 -1.869 1.00 0.00 N +HETATM 22 O1 UNL 1 -1.095 -0.379 2.032 1.00 0.00 O +HETATM 23 H1 UNL 1 2.649 -1.698 -2.159 1.00 0.00 H +HETATM 24 H2 UNL 1 0.569 -0.498 -1.687 1.00 0.00 H +HETATM 25 H3 UNL 1 3.530 -1.946 2.024 1.00 0.00 H +HETATM 26 H4 UNL 1 0.715 1.721 1.917 1.00 0.00 H +HETATM 27 H5 UNL 1 -0.994 2.078 1.848 1.00 0.00 H +HETATM 28 H6 UNL 1 -1.542 4.019 0.386 1.00 0.00 H +HETATM 29 H7 UNL 1 1.643 3.693 -2.284 1.00 0.00 H +HETATM 30 H8 UNL 1 -1.313 0.713 -1.142 1.00 0.00 H +HETATM 31 H9 UNL 1 -2.502 0.722 0.164 1.00 0.00 H +HETATM 32 H10 UNL 1 -3.085 -1.842 1.166 1.00 0.00 H +HETATM 33 H11 UNL 1 -2.608 -3.393 -2.674 1.00 0.00 H +HETATM 34 H12 UNL 1 -0.389 -0.699 2.627 1.00 0.00 H +CONECT 1 2 2 6 23 +CONECT 2 3 24 +CONECT 3 4 4 9 +CONECT 4 5 8 +CONECT 5 6 6 25 +CONECT 6 7 +CONECT 9 10 16 22 +CONECT 10 11 26 27 +CONECT 11 12 15 +CONECT 12 13 13 28 +CONECT 13 14 +CONECT 14 15 15 29 +CONECT 16 17 30 31 +CONECT 17 18 21 +CONECT 18 19 19 32 +CONECT 19 20 +CONECT 20 21 21 33 +CONECT 22 34 +END diff --git a/structures_3d/RFHAOTPXVQNOHP-UHFFFAOYSA-N.sdf b/structures_3d/RFHAOTPXVQNOHP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..da2b3eeac19e701da278ec340ff6fe5722b141a3 --- /dev/null +++ b/structures_3d/RFHAOTPXVQNOHP-UHFFFAOYSA-N.sdf @@ -0,0 +1,75 @@ + + RDKit 3D + + 34 36 0 0 0 0 0 0 0 0999 V2000 + 2.3671 -1.4949 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1752 -0.8200 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7952 -0.5530 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6846 -0.9663 1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8721 -1.6366 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2014 -1.8986 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3415 -2.5415 -0.3783 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3801 -0.7118 2.7766 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4884 0.2064 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1608 1.6725 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0735 2.5988 0.1764 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6609 3.6959 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1317 4.2773 -1.2014 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9558 3.4973 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1195 2.4552 -0.6515 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6154 0.2003 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0863 -1.1172 -0.6054 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8101 -2.0023 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1066 -3.0493 -0.6029 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5524 -2.7414 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9316 -1.5602 -1.8691 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0950 -0.3790 2.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6486 -1.6983 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5694 -0.4985 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5304 -1.9463 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 1.7214 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9941 2.0777 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5424 4.0186 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6431 3.6928 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3127 0.7135 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5016 0.7216 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0851 -1.8420 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6079 -3.3933 -2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3891 -0.6990 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 4 8 1 0 + 3 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 9 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 9 22 1 0 + 6 1 1 0 + 15 11 1 0 + 21 17 1 0 + 1 23 1 0 + 2 24 1 0 + 5 25 1 0 + 10 26 1 0 + 10 27 1 0 + 12 28 1 0 + 14 29 1 0 + 16 30 1 0 + 16 31 1 0 + 18 32 1 0 + 20 33 1 0 + 22 34 1 0 +M END diff --git a/structures_3d/RFHAOTPXVQNOHP-UHFFFAOYSA-N.xyz b/structures_3d/RFHAOTPXVQNOHP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dcb25b15573f3a3e416f92c24036b57d45d6114d --- /dev/null +++ b/structures_3d/RFHAOTPXVQNOHP-UHFFFAOYSA-N.xyz @@ -0,0 +1,36 @@ +34 + +C 2.367119 -1.494851 -1.129680 +C 1.175173 -0.820021 -0.841632 +C 0.795213 -0.552979 0.485647 +C 1.684618 -0.966326 1.494078 +C 2.872052 -1.636580 1.221568 +C 3.201353 -1.898590 -0.096512 +F 4.341528 -2.541458 -0.378324 +F 1.380065 -0.711824 2.776571 +C -0.488376 0.206426 0.846807 +C -0.160839 1.672476 1.257316 +N 0.073522 2.598787 0.176390 +C -0.660913 3.695874 -0.150646 +N -0.131725 4.277337 -1.201443 +C 0.955826 3.497337 -1.470777 +N 1.119495 2.455169 -0.651451 +C -1.615425 0.200339 -0.222051 +N -2.086262 -1.117173 -0.605352 +C -2.810069 -2.002282 0.132238 +N -3.106559 -3.049287 -0.602861 +C -2.552440 -2.741414 -1.811460 +N -1.931603 -1.560199 -1.869072 +O -1.094973 -0.378995 2.032255 +H 2.648605 -1.698289 -2.159000 +H 0.569407 -0.498496 -1.686769 +H 3.530402 -1.946280 2.024283 +H 0.714529 1.721357 1.917262 +H -0.994051 2.077689 1.847806 +H -1.542445 4.018627 0.386228 +H 1.643082 3.692848 -2.284429 +H -1.312715 0.713477 -1.141889 +H -2.501563 0.721601 0.164078 +H -3.085055 -1.841988 1.165536 +H -2.607921 -3.393328 -2.673866 +H -0.389054 -0.698984 2.626825 diff --git a/structures_3d/RFKQJTRWODZPHF-UHFFFAOYSA-N.pdb b/structures_3d/RFKQJTRWODZPHF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a67eb61badfa84de596c628f90966d17d031ea8b --- /dev/null +++ b/structures_3d/RFKQJTRWODZPHF-UHFFFAOYSA-N.pdb @@ -0,0 +1,79 @@ +HETATM 1 C1 UNL 1 -0.115 2.115 1.173 1.00 0.00 C +HETATM 2 C2 UNL 1 0.487 0.975 0.379 1.00 0.00 C +HETATM 3 C3 UNL 1 1.880 0.991 0.084 1.00 0.00 C +HETATM 4 C4 UNL 1 2.727 2.083 0.359 1.00 0.00 C +HETATM 5 C5 UNL 1 4.090 2.064 0.047 1.00 0.00 C +HETATM 6 C6 UNL 1 4.671 0.946 -0.546 1.00 0.00 C +HETATM 7 C7 UNL 1 3.858 -0.169 -0.810 1.00 0.00 C +HETATM 8 C8 UNL 1 2.465 -0.134 -0.522 1.00 0.00 C +HETATM 9 C9 UNL 1 1.643 -1.219 -0.810 1.00 0.00 C +HETATM 10 N1 UNL 1 0.317 -1.216 -0.565 1.00 0.00 N1+ +HETATM 11 C10 UNL 1 -0.309 -0.116 -0.053 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.786 -0.227 0.031 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.651 0.864 -0.123 1.00 0.00 C +HETATM 14 C13 UNL 1 -4.037 0.730 0.039 1.00 0.00 C +HETATM 15 C14 UNL 1 -4.617 -0.521 0.286 1.00 0.00 C +HETATM 16 C15 UNL 1 -3.776 -1.630 0.380 1.00 0.00 C +HETATM 17 C16 UNL 1 -2.385 -1.488 0.225 1.00 0.00 C +HETATM 18 C17 UNL 1 -1.491 -2.696 0.209 1.00 0.00 C +HETATM 19 C18 UNL 1 -0.442 -2.461 -0.869 1.00 0.00 C +HETATM 20 O1 UNL 1 -5.979 -0.567 0.387 1.00 0.00 O +HETATM 21 C19 UNL 1 -6.606 -1.844 0.444 1.00 0.00 C +HETATM 22 O2 UNL 1 -4.755 1.885 -0.142 1.00 0.00 O +HETATM 23 C20 UNL 1 -5.555 2.226 0.991 1.00 0.00 C +HETATM 24 O3 UNL 1 4.285 -1.345 -1.392 1.00 0.00 O +HETATM 25 C21 UNL 1 5.627 -1.757 -1.134 1.00 0.00 C +HETATM 26 O4 UNL 1 5.981 0.896 -0.931 1.00 0.00 O +HETATM 27 C22 UNL 1 6.853 1.939 -0.501 1.00 0.00 C +HETATM 28 H1 UNL 1 0.568 2.451 1.959 1.00 0.00 H +HETATM 29 H2 UNL 1 -0.348 2.958 0.517 1.00 0.00 H +HETATM 30 H3 UNL 1 -1.013 1.811 1.714 1.00 0.00 H +HETATM 31 H4 UNL 1 2.340 3.001 0.801 1.00 0.00 H +HETATM 32 H5 UNL 1 4.664 2.960 0.263 1.00 0.00 H +HETATM 33 H6 UNL 1 2.045 -2.123 -1.260 1.00 0.00 H +HETATM 34 H7 UNL 1 -2.275 1.856 -0.375 1.00 0.00 H +HETATM 35 H8 UNL 1 -4.184 -2.621 0.553 1.00 0.00 H +HETATM 36 H9 UNL 1 -1.027 -2.818 1.193 1.00 0.00 H +HETATM 37 H10 UNL 1 -2.056 -3.603 -0.022 1.00 0.00 H +HETATM 38 H11 UNL 1 -0.876 -2.324 -1.867 1.00 0.00 H +HETATM 39 H12 UNL 1 0.256 -3.305 -0.894 1.00 0.00 H +HETATM 40 H13 UNL 1 -6.355 -2.446 -0.434 1.00 0.00 H +HETATM 41 H14 UNL 1 -7.689 -1.688 0.442 1.00 0.00 H +HETATM 42 H15 UNL 1 -6.347 -2.365 1.372 1.00 0.00 H +HETATM 43 H16 UNL 1 -5.072 1.952 1.937 1.00 0.00 H +HETATM 44 H17 UNL 1 -6.549 1.774 0.913 1.00 0.00 H +HETATM 45 H18 UNL 1 -5.694 3.314 0.988 1.00 0.00 H +HETATM 46 H19 UNL 1 6.312 -1.313 -1.863 1.00 0.00 H +HETATM 47 H20 UNL 1 5.935 -1.548 -0.101 1.00 0.00 H +HETATM 48 H21 UNL 1 5.667 -2.844 -1.271 1.00 0.00 H +HETATM 49 H22 UNL 1 6.858 2.023 0.592 1.00 0.00 H +HETATM 50 H23 UNL 1 7.869 1.679 -0.819 1.00 0.00 H +HETATM 51 H24 UNL 1 6.590 2.893 -0.976 1.00 0.00 H +CONECT 1 2 28 29 30 +CONECT 2 3 11 11 +CONECT 3 4 4 8 +CONECT 4 5 31 +CONECT 5 6 6 32 +CONECT 6 7 26 +CONECT 7 8 8 24 +CONECT 8 9 +CONECT 9 10 10 33 +CONECT 10 11 19 +CONECT 11 12 +CONECT 12 13 17 17 +CONECT 13 14 14 34 +CONECT 14 15 22 +CONECT 15 16 16 20 +CONECT 16 17 35 +CONECT 17 18 +CONECT 18 19 36 37 +CONECT 19 38 39 +CONECT 20 21 +CONECT 21 40 41 42 +CONECT 22 23 +CONECT 23 43 44 45 +CONECT 24 25 +CONECT 25 46 47 48 +CONECT 26 27 +CONECT 27 49 50 51 +END diff --git a/structures_3d/RFKQJTRWODZPHF-UHFFFAOYSA-N.sdf b/structures_3d/RFKQJTRWODZPHF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cea1bdc5c5e6bc00f1237ae9c5ed05a8a223b721 --- /dev/null +++ b/structures_3d/RFKQJTRWODZPHF-UHFFFAOYSA-N.sdf @@ -0,0 +1,111 @@ + + RDKit 3D + + 51 54 0 0 0 0 0 0 0 0999 V2000 + -0.1145 2.1154 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4869 0.9752 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8799 0.9912 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7268 2.0833 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0897 2.0644 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6708 0.9461 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8580 -0.1692 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4654 -0.1341 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6434 -1.2191 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3168 -1.2158 -0.5646 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3094 -0.1163 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7861 -0.2273 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6507 0.8642 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0372 0.7300 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6165 -0.5212 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7763 -1.6302 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3852 -1.4882 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4905 -2.6956 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4421 -2.4611 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9789 -0.5669 0.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6058 -1.8436 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7553 1.8853 -0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5552 2.2265 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2851 -1.3446 -1.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6266 -1.7567 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9810 0.8961 -0.9307 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8534 1.9392 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5675 2.4512 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3482 2.9577 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0134 1.8108 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3403 3.0008 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6643 2.9603 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0453 -2.1228 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2751 1.8555 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1845 -2.6207 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0274 -2.8178 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0555 -3.6033 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8761 -2.3241 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2556 -3.3055 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3551 -2.4461 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6888 -1.6878 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3467 -2.3648 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0718 1.9522 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5489 1.7745 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6936 3.3136 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3122 -1.3125 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9352 -1.5483 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6670 -2.8441 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8581 2.0228 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8693 1.6787 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5904 2.8928 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 15 20 1 0 + 20 21 1 0 + 14 22 1 0 + 22 23 1 0 + 7 24 1 0 + 24 25 1 0 + 6 26 1 0 + 26 27 1 0 + 11 2 2 0 + 8 3 1 0 + 19 10 1 0 + 17 12 2 0 + 1 28 1 0 + 1 29 1 0 + 1 30 1 0 + 4 31 1 0 + 5 32 1 0 + 9 33 1 0 + 13 34 1 0 + 16 35 1 0 + 18 36 1 0 + 18 37 1 0 + 19 38 1 0 + 19 39 1 0 + 21 40 1 0 + 21 41 1 0 + 21 42 1 0 + 23 43 1 0 + 23 44 1 0 + 23 45 1 0 + 25 46 1 0 + 25 47 1 0 + 25 48 1 0 + 27 49 1 0 + 27 50 1 0 + 27 51 1 0 +M CHG 1 10 1 +M END diff --git a/structures_3d/RFKQJTRWODZPHF-UHFFFAOYSA-N.xyz b/structures_3d/RFKQJTRWODZPHF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6b0e2875b910ca5598f731ddf0c56115e9ab06a9 --- /dev/null +++ b/structures_3d/RFKQJTRWODZPHF-UHFFFAOYSA-N.xyz @@ -0,0 +1,53 @@ +51 + +C -0.114527 2.115395 1.173110 +C 0.486889 0.975232 0.378737 +C 1.879935 0.991163 0.083571 +C 2.726793 2.083316 0.359099 +C 4.089717 2.064435 0.046659 +C 4.670782 0.946105 -0.545589 +C 3.857996 -0.169184 -0.810257 +C 2.465413 -0.134134 -0.521721 +C 1.643414 -1.219117 -0.809814 +N 0.316830 -1.215828 -0.564562 +C -0.309388 -0.116308 -0.053130 +C -1.786130 -0.227265 0.031358 +C -2.650708 0.864230 -0.123213 +C -4.037176 0.729983 0.038752 +C -4.616520 -0.521183 0.286352 +C -3.776274 -1.630249 0.380428 +C -2.385156 -1.488176 0.225405 +C -1.490531 -2.695577 0.209059 +C -0.442075 -2.461062 -0.868836 +O -5.978938 -0.566871 0.387081 +C -6.605805 -1.843648 0.444499 +O -4.755267 1.885280 -0.142407 +C -5.555185 2.226496 0.991345 +O 4.285060 -1.344552 -1.392458 +C 5.626612 -1.756679 -1.133743 +O 5.981044 0.896149 -0.930686 +C 6.853421 1.939181 -0.501339 +H 0.567523 2.451197 1.958956 +H -0.348227 2.957682 0.517260 +H -1.013434 1.810752 1.713551 +H 2.340275 3.000807 0.800526 +H 4.664255 2.960277 0.263086 +H 2.045259 -2.122762 -1.259934 +H -2.275066 1.855507 -0.375140 +H -4.184478 -2.620737 0.552536 +H -1.027430 -2.817821 1.193489 +H -2.055516 -3.603287 -0.022124 +H -0.876145 -2.324111 -1.866650 +H 0.255554 -3.305496 -0.893706 +H -6.355091 -2.446091 -0.433773 +H -7.688840 -1.687799 0.441893 +H -6.346716 -2.364758 1.371802 +H -5.071846 1.952201 1.937023 +H -6.548907 1.774456 0.913473 +H -5.693562 3.313608 0.988470 +H 6.312190 -1.312524 -1.862999 +H 5.935230 -1.548347 -0.101192 +H 5.666993 -2.844123 -1.271359 +H 6.858051 2.022791 0.592257 +H 7.869288 1.678672 -0.819183 +H 6.590415 2.892772 -0.975962 diff --git a/structures_3d/RGPLGPBQJOQFJS-UHFFFAOYSA-L.pdb b/structures_3d/RGPLGPBQJOQFJS-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e2652f6c69e2089a50e31030ba315264a6cb9a75 --- /dev/null +++ b/structures_3d/RGPLGPBQJOQFJS-UHFFFAOYSA-L.pdb @@ -0,0 +1,58 @@ +HETATM 1 C1 UNL 1 3.966 -0.743 0.453 1.00 0.00 C +HETATM 2 C2 UNL 1 3.089 -0.372 1.486 1.00 0.00 C +HETATM 3 C3 UNL 1 1.736 -0.138 1.223 1.00 0.00 C +HETATM 4 C4 UNL 1 1.279 -0.281 -0.080 1.00 0.00 C +HETATM 5 C5 UNL 1 2.151 -0.645 -1.082 1.00 0.00 C +HETATM 6 C6 UNL 1 3.497 -0.884 -0.854 1.00 0.00 C +HETATM 7 C7 UNL 1 1.421 -0.722 -2.337 1.00 0.00 C +HETATM 8 O1 UNL 1 1.895 -1.018 -3.418 1.00 0.00 O +HETATM 9 O2 UNL 1 0.123 -0.403 -2.069 1.00 0.00 O +HETATM 10 C8 UNL 1 -0.096 -0.100 -0.657 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.573 1.327 -0.523 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.559 1.629 0.413 1.00 0.00 C +HETATM 13 C11 UNL 1 -1.940 2.964 0.641 1.00 0.00 C +HETATM 14 C12 UNL 1 -1.380 4.061 -0.046 1.00 0.00 C +HETATM 15 C13 UNL 1 -0.412 3.710 -1.002 1.00 0.00 C +HETATM 16 C14 UNL 1 -0.009 2.388 -1.243 1.00 0.00 C +HETATM 17 O3 UNL 1 -1.718 5.271 0.176 1.00 0.00 O1- +HETATM 18 O4 UNL 1 -2.194 0.671 1.174 1.00 0.00 O +HETATM 19 C15 UNL 1 -2.034 -0.654 0.830 1.00 0.00 C +HETATM 20 C16 UNL 1 -1.077 -1.094 -0.081 1.00 0.00 C +HETATM 21 C17 UNL 1 -1.020 -2.466 -0.357 1.00 0.00 C +HETATM 22 C18 UNL 1 -1.884 -3.363 0.289 1.00 0.00 C +HETATM 23 C19 UNL 1 -2.842 -2.965 1.237 1.00 0.00 C +HETATM 24 C20 UNL 1 -2.885 -1.574 1.469 1.00 0.00 C +HETATM 25 O5 UNL 1 -3.605 -3.796 1.832 1.00 0.00 O1- +HETATM 26 H1 UNL 1 5.015 -0.920 0.676 1.00 0.00 H +HETATM 27 H2 UNL 1 3.461 -0.264 2.502 1.00 0.00 H +HETATM 28 H3 UNL 1 1.053 0.150 2.020 1.00 0.00 H +HETATM 29 H4 UNL 1 4.156 -1.169 -1.666 1.00 0.00 H +HETATM 30 H5 UNL 1 -2.707 3.163 1.388 1.00 0.00 H +HETATM 31 H6 UNL 1 0.055 4.510 -1.577 1.00 0.00 H +HETATM 32 H7 UNL 1 0.758 2.212 -1.990 1.00 0.00 H +HETATM 33 H8 UNL 1 -0.299 -2.865 -1.063 1.00 0.00 H +HETATM 34 H9 UNL 1 -1.805 -4.424 0.054 1.00 0.00 H +HETATM 35 H10 UNL 1 -3.614 -1.195 2.184 1.00 0.00 H +CONECT 1 2 2 6 26 +CONECT 2 3 27 +CONECT 3 4 4 28 +CONECT 4 5 10 +CONECT 5 6 6 7 +CONECT 6 29 +CONECT 7 8 8 9 +CONECT 9 10 +CONECT 10 11 20 +CONECT 11 12 12 16 +CONECT 12 13 18 +CONECT 13 14 14 30 +CONECT 14 15 17 +CONECT 15 16 16 31 +CONECT 16 32 +CONECT 18 19 +CONECT 19 20 20 24 +CONECT 20 21 +CONECT 21 22 22 33 +CONECT 22 23 34 +CONECT 23 24 24 25 +CONECT 24 35 +END diff --git a/structures_3d/RGPLGPBQJOQFJS-UHFFFAOYSA-L.sdf b/structures_3d/RGPLGPBQJOQFJS-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..23cd904ba5167d600276baa1ffc7800700f7e415 --- /dev/null +++ b/structures_3d/RGPLGPBQJOQFJS-UHFFFAOYSA-L.sdf @@ -0,0 +1,80 @@ + + RDKit 3D + + 35 39 0 0 0 0 0 0 0 0999 V2000 + 3.9665 -0.7429 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0893 -0.3717 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7357 -0.1379 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2791 -0.2808 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1514 -0.6454 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4969 -0.8837 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4206 -0.7223 -2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8946 -1.0184 -3.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1231 -0.4035 -2.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0959 -0.1001 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5732 1.3271 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5593 1.6289 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9404 2.9641 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3800 4.0611 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4118 3.7105 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0095 2.3876 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7179 5.2711 0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1938 0.6709 1.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0345 -0.6541 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0771 -1.0940 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0197 -2.4657 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8841 -3.3628 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8424 -2.9649 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8851 -1.5745 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6053 -3.7964 1.8319 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0150 -0.9204 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4610 -0.2636 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0533 0.1497 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1556 -1.1692 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7073 3.1628 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0548 4.5100 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7580 2.2117 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2986 -2.8647 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8048 -4.4237 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6143 -1.1948 2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 14 17 1 0 + 12 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 6 1 1 0 + 10 4 1 0 + 20 10 1 0 + 16 11 1 0 + 24 19 1 0 + 1 26 1 0 + 2 27 1 0 + 3 28 1 0 + 6 29 1 0 + 13 30 1 0 + 15 31 1 0 + 16 32 1 0 + 21 33 1 0 + 22 34 1 0 + 24 35 1 0 +M CHG 2 17 -1 25 -1 +M END diff --git a/structures_3d/RGPLGPBQJOQFJS-UHFFFAOYSA-L.xyz b/structures_3d/RGPLGPBQJOQFJS-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d1b45ab331f8c0f571f0db0bafed6c7358176b0b --- /dev/null +++ b/structures_3d/RGPLGPBQJOQFJS-UHFFFAOYSA-L.xyz @@ -0,0 +1,37 @@ +35 + +C 3.966499 -0.742907 0.452861 +C 3.089289 -0.371731 1.485753 +C 1.735695 -0.137885 1.223467 +C 1.279143 -0.280848 -0.079928 +C 2.151441 -0.645364 -1.081915 +C 3.496862 -0.883743 -0.853783 +C 1.420562 -0.722317 -2.336523 +O 1.894579 -1.018365 -3.417530 +O 0.123080 -0.403496 -2.069497 +C -0.095876 -0.100054 -0.657229 +C -0.573193 1.327116 -0.523210 +C -1.559263 1.628950 0.412650 +C -1.940387 2.964081 0.640513 +C -1.379996 4.061092 -0.046317 +C -0.411804 3.710484 -1.002409 +C -0.009453 2.387633 -1.243399 +O -1.717895 5.271077 0.176300 +O -2.193772 0.670901 1.173538 +C -2.034474 -0.654124 0.829525 +C -1.077136 -1.093965 -0.081142 +C -1.019673 -2.465692 -0.357236 +C -1.884113 -3.362844 0.289108 +C -2.842433 -2.964885 1.236567 +C -2.885066 -1.574468 1.469223 +O -3.605261 -3.796398 1.831946 +H 5.014962 -0.920407 0.675875 +H 3.461039 -0.263568 2.501902 +H 1.053271 0.149687 2.020472 +H 4.155574 -1.169237 -1.666475 +H -2.707310 3.162812 1.388109 +H 0.054782 4.509986 -1.576723 +H 0.758042 2.211706 -1.989818 +H -0.298636 -2.864740 -1.062927 +H -1.804763 -4.423686 0.054465 +H -3.614320 -1.194797 2.183786 diff --git a/structures_3d/RGXUCUWVGKLACF-UHFFFAOYSA-O.pdb b/structures_3d/RGXUCUWVGKLACF-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f63c3517052ceb241f7e4449ec8b46def6b409b5 --- /dev/null +++ b/structures_3d/RGXUCUWVGKLACF-UHFFFAOYSA-O.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 2.792 -1.220 0.202 1.00 0.00 C +HETATM 2 C2 UNL 1 1.660 -0.260 -0.030 1.00 0.00 C +HETATM 3 C3 UNL 1 0.353 -0.729 -0.219 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.710 0.167 -0.419 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.452 1.545 -0.407 1.00 0.00 C +HETATM 6 C6 UNL 1 0.844 2.016 -0.204 1.00 0.00 C +HETATM 7 C7 UNL 1 1.893 1.118 -0.009 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.111 -0.342 -0.577 1.00 0.00 C +HETATM 9 N1 UNL 1 -2.771 -0.469 0.740 1.00 0.00 N1+ +HETATM 10 H1 UNL 1 3.735 -0.810 -0.174 1.00 0.00 H +HETATM 11 H2 UNL 1 2.616 -2.165 -0.324 1.00 0.00 H +HETATM 12 H3 UNL 1 2.895 -1.424 1.272 1.00 0.00 H +HETATM 13 H4 UNL 1 0.180 -1.805 -0.223 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.246 2.273 -0.565 1.00 0.00 H +HETATM 15 H6 UNL 1 1.046 3.086 -0.200 1.00 0.00 H +HETATM 16 H7 UNL 1 2.900 1.503 0.149 1.00 0.00 H +HETATM 17 H8 UNL 1 -2.722 0.338 -1.181 1.00 0.00 H +HETATM 18 H9 UNL 1 -2.131 -1.331 -1.046 1.00 0.00 H +HETATM 19 H10 UNL 1 -2.794 0.440 1.218 1.00 0.00 H +HETATM 20 H11 UNL 1 -3.732 -0.817 0.654 1.00 0.00 H +HETATM 21 H12 UNL 1 -2.244 -1.112 1.344 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 3 7 +CONECT 3 4 13 +CONECT 4 5 5 8 +CONECT 5 6 14 +CONECT 6 7 7 15 +CONECT 7 16 +CONECT 8 9 17 18 +CONECT 9 19 20 21 +END diff --git a/structures_3d/RGXUCUWVGKLACF-UHFFFAOYSA-O.sdf b/structures_3d/RGXUCUWVGKLACF-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..601f1d3989434478bbbe6d178600145b433a1a36 --- /dev/null +++ b/structures_3d/RGXUCUWVGKLACF-UHFFFAOYSA-O.sdf @@ -0,0 +1,48 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 2.7917 -1.2202 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6596 -0.2604 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3531 -0.7294 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7103 0.1667 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4521 1.5450 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8442 2.0157 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8929 1.1183 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1105 -0.3417 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7709 -0.4691 0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7348 -0.8103 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6158 -2.1647 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8954 -1.4240 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1805 -1.8053 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2465 2.2727 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0456 3.0857 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8996 1.5031 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7215 0.3376 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1310 -1.3308 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7942 0.4397 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7320 -0.8168 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2441 -1.1117 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 4 8 1 0 + 8 9 1 0 + 7 2 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 3 13 1 0 + 5 14 1 0 + 6 15 1 0 + 7 16 1 0 + 8 17 1 0 + 8 18 1 0 + 9 19 1 0 + 9 20 1 0 + 9 21 1 0 +M CHG 1 9 1 +M END diff --git a/structures_3d/RGXUCUWVGKLACF-UHFFFAOYSA-O.xyz b/structures_3d/RGXUCUWVGKLACF-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f62af4e5a2109ca297ce0420c42eeb4674c7068e --- /dev/null +++ b/structures_3d/RGXUCUWVGKLACF-UHFFFAOYSA-O.xyz @@ -0,0 +1,23 @@ +21 + +C 2.791687 -1.220197 0.201882 +C 1.659576 -0.260400 -0.029664 +C 0.353082 -0.729417 -0.219110 +C -0.710278 0.166679 -0.418685 +C -0.452097 1.545000 -0.407408 +C 0.844244 2.015737 -0.203690 +C 1.892892 1.118271 -0.009270 +C -2.110512 -0.341661 -0.577282 +N -2.770934 -0.469133 0.739603 +H 3.734827 -0.810284 -0.174484 +H 2.615813 -2.164720 -0.323557 +H 2.895384 -1.423977 1.272010 +H 0.180472 -1.805258 -0.223157 +H -1.246494 2.272669 -0.564898 +H 1.045594 3.085666 -0.199842 +H 2.899634 1.503100 0.149377 +H -2.721506 0.337586 -1.180732 +H -2.131040 -1.330838 -1.046253 +H -2.794178 0.439669 1.217899 +H -3.732048 -0.816820 0.653644 +H -2.244118 -1.111670 1.343618 diff --git a/structures_3d/RGYJQCYNHZZYNJ-UHFFFAOYSA-N.pdb b/structures_3d/RGYJQCYNHZZYNJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7d331350d66732d40324dbf81be6eb74a37d69a1 --- /dev/null +++ b/structures_3d/RGYJQCYNHZZYNJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,288 @@ +HETATM 1 C1 UNL 1 8.648 -4.952 0.692 1.00 0.00 C +HETATM 2 C2 UNL 1 7.299 -5.627 0.899 1.00 0.00 C +HETATM 3 C3 UNL 1 6.095 -4.761 0.532 1.00 0.00 C +HETATM 4 C4 UNL 1 6.118 -3.381 1.203 1.00 0.00 C +HETATM 5 O1 UNL 1 4.852 -2.719 1.057 1.00 0.00 O +HETATM 6 C5 UNL 1 4.774 -1.848 -0.022 1.00 0.00 C +HETATM 7 C6 UNL 1 5.478 -0.558 0.093 1.00 0.00 C +HETATM 8 O2 UNL 1 6.021 -0.350 1.358 1.00 0.00 O +HETATM 9 C7 UNL 1 7.411 -0.000 1.450 1.00 0.00 C +HETATM 10 C8 UNL 1 8.042 -0.724 2.651 1.00 0.00 C +HETATM 11 C9 UNL 1 9.476 -1.173 2.354 1.00 0.00 C +HETATM 12 C10 UNL 1 10.093 -1.895 3.539 1.00 0.00 C +HETATM 13 C11 UNL 1 5.457 0.345 -0.907 1.00 0.00 C +HETATM 14 C12 UNL 1 5.949 1.773 -0.783 1.00 0.00 C +HETATM 15 O3 UNL 1 4.901 2.727 -1.039 1.00 0.00 O +HETATM 16 C13 UNL 1 4.388 3.330 0.153 1.00 0.00 C +HETATM 17 C14 UNL 1 2.948 3.733 -0.007 1.00 0.00 C +HETATM 18 C15 UNL 1 2.517 5.008 -0.059 1.00 0.00 C +HETATM 19 O4 UNL 1 3.395 6.083 -0.038 1.00 0.00 O +HETATM 20 C16 UNL 1 3.718 6.536 -1.353 1.00 0.00 C +HETATM 21 C17 UNL 1 4.260 7.983 -1.304 1.00 0.00 C +HETATM 22 C18 UNL 1 5.413 8.229 -0.313 1.00 0.00 C +HETATM 23 C19 UNL 1 4.948 8.390 1.131 1.00 0.00 C +HETATM 24 C20 UNL 1 1.110 5.351 0.177 1.00 0.00 C +HETATM 25 O5 UNL 1 0.682 6.529 -0.394 1.00 0.00 O +HETATM 26 C21 UNL 1 0.572 7.683 0.441 1.00 0.00 C +HETATM 27 C22 UNL 1 -0.341 8.678 -0.285 1.00 0.00 C +HETATM 28 C23 UNL 1 0.223 9.109 -1.645 1.00 0.00 C +HETATM 29 C24 UNL 1 -0.765 9.971 -2.426 1.00 0.00 C +HETATM 30 C25 UNL 1 0.244 4.471 0.730 1.00 0.00 C +HETATM 31 C26 UNL 1 0.726 3.065 0.883 1.00 0.00 C +HETATM 32 C27 UNL 1 1.929 2.692 0.281 1.00 0.00 C +HETATM 33 C28 UNL 1 2.169 1.336 0.029 1.00 0.00 C +HETATM 34 C29 UNL 1 1.340 0.334 0.538 1.00 0.00 C +HETATM 35 C30 UNL 1 0.248 0.694 1.309 1.00 0.00 C +HETATM 36 C31 UNL 1 -0.045 2.047 1.477 1.00 0.00 C +HETATM 37 C32 UNL 1 -1.187 4.849 1.078 1.00 0.00 C +HETATM 38 O6 UNL 1 -2.134 3.826 0.749 1.00 0.00 O +HETATM 39 C33 UNL 1 -3.466 4.143 1.190 1.00 0.00 C +HETATM 40 C34 UNL 1 -4.276 2.869 1.188 1.00 0.00 C +HETATM 41 C35 UNL 1 -5.345 2.562 0.418 1.00 0.00 C +HETATM 42 C36 UNL 1 -5.804 1.161 0.313 1.00 0.00 C +HETATM 43 C37 UNL 1 -5.207 0.137 0.946 1.00 0.00 C +HETATM 44 C38 UNL 1 -5.600 -1.296 0.743 1.00 0.00 C +HETATM 45 O7 UNL 1 -4.508 -1.952 0.091 1.00 0.00 O +HETATM 46 C39 UNL 1 -4.504 -3.366 0.278 1.00 0.00 C +HETATM 47 C40 UNL 1 -3.114 -3.898 0.022 1.00 0.00 C +HETATM 48 C41 UNL 1 -2.374 -4.496 0.982 1.00 0.00 C +HETATM 49 C42 UNL 1 -0.926 -4.709 0.802 1.00 0.00 C +HETATM 50 C43 UNL 1 -0.309 -4.408 -0.365 1.00 0.00 C +HETATM 51 C44 UNL 1 1.193 -4.505 -0.533 1.00 0.00 C +HETATM 52 O8 UNL 1 1.791 -3.259 -0.949 1.00 0.00 O +HETATM 53 C45 UNL 1 3.207 -3.450 -1.147 1.00 0.00 C +HETATM 54 C46 UNL 1 3.983 -2.149 -1.078 1.00 0.00 C +HETATM 55 C47 UNL 1 4.011 -1.235 -2.247 1.00 0.00 C +HETATM 56 C48 UNL 1 4.791 -0.051 -2.191 1.00 0.00 C +HETATM 57 C49 UNL 1 4.867 0.759 -3.342 1.00 0.00 C +HETATM 58 C50 UNL 1 4.196 0.427 -4.516 1.00 0.00 C +HETATM 59 C51 UNL 1 3.409 -0.718 -4.559 1.00 0.00 C +HETATM 60 C52 UNL 1 3.308 -1.529 -3.431 1.00 0.00 C +HETATM 61 C53 UNL 1 -1.155 -4.055 -1.532 1.00 0.00 C +HETATM 62 C54 UNL 1 -0.624 -4.011 -2.839 1.00 0.00 C +HETATM 63 C55 UNL 1 -1.435 -3.723 -3.937 1.00 0.00 C +HETATM 64 C56 UNL 1 -2.780 -3.450 -3.748 1.00 0.00 C +HETATM 65 C57 UNL 1 -3.319 -3.477 -2.458 1.00 0.00 C +HETATM 66 C58 UNL 1 -2.525 -3.786 -1.340 1.00 0.00 C +HETATM 67 O9 UNL 1 -0.171 -4.976 1.925 1.00 0.00 O +HETATM 68 C59 UNL 1 -0.090 -6.305 2.445 1.00 0.00 C +HETATM 69 C60 UNL 1 0.558 -7.358 1.541 1.00 0.00 C +HETATM 70 C61 UNL 1 -0.426 -8.039 0.593 1.00 0.00 C +HETATM 71 C62 UNL 1 0.265 -9.098 -0.254 1.00 0.00 C +HETATM 72 O10 UNL 1 -2.911 -4.777 2.230 1.00 0.00 O +HETATM 73 C63 UNL 1 -3.470 -6.104 2.322 1.00 0.00 C +HETATM 74 C64 UNL 1 -4.968 -6.149 1.992 1.00 0.00 C +HETATM 75 C65 UNL 1 -5.637 -7.476 2.340 1.00 0.00 C +HETATM 76 C66 UNL 1 -4.962 -8.687 1.718 1.00 0.00 C +HETATM 77 C67 UNL 1 -4.190 0.470 1.982 1.00 0.00 C +HETATM 78 C68 UNL 1 -3.831 1.815 2.178 1.00 0.00 C +HETATM 79 C69 UNL 1 -3.087 2.132 3.332 1.00 0.00 C +HETATM 80 C70 UNL 1 -2.618 1.148 4.208 1.00 0.00 C +HETATM 81 C71 UNL 1 -2.890 -0.186 3.945 1.00 0.00 C +HETATM 82 C72 UNL 1 -3.675 -0.523 2.855 1.00 0.00 C +HETATM 83 O11 UNL 1 -6.930 0.957 -0.482 1.00 0.00 O +HETATM 84 C73 UNL 1 -6.582 0.681 -1.848 1.00 0.00 C +HETATM 85 C74 UNL 1 -7.882 0.411 -2.621 1.00 0.00 C +HETATM 86 C75 UNL 1 -8.721 -0.750 -2.064 1.00 0.00 C +HETATM 87 C76 UNL 1 -8.167 -2.107 -2.457 1.00 0.00 C +HETATM 88 O12 UNL 1 -6.090 3.358 -0.401 1.00 0.00 O +HETATM 89 C77 UNL 1 -6.032 4.770 -0.491 1.00 0.00 C +HETATM 90 C78 UNL 1 -7.156 5.256 -1.412 1.00 0.00 C +HETATM 91 C79 UNL 1 -8.568 4.857 -0.982 1.00 0.00 C +HETATM 92 C80 UNL 1 -9.003 5.520 0.317 1.00 0.00 C +HETATM 93 H1 UNL 1 9.450 -5.682 0.816 1.00 0.00 H +HETATM 94 H2 UNL 1 8.802 -4.158 1.427 1.00 0.00 H +HETATM 95 H3 UNL 1 8.713 -4.526 -0.313 1.00 0.00 H +HETATM 96 H4 UNL 1 7.206 -5.960 1.944 1.00 0.00 H +HETATM 97 H5 UNL 1 7.260 -6.532 0.281 1.00 0.00 H +HETATM 98 H6 UNL 1 5.186 -5.287 0.819 1.00 0.00 H +HETATM 99 H7 UNL 1 6.059 -4.629 -0.559 1.00 0.00 H +HETATM 100 H8 UNL 1 6.934 -2.781 0.797 1.00 0.00 H +HETATM 101 H9 UNL 1 6.262 -3.514 2.283 1.00 0.00 H +HETATM 102 H10 UNL 1 7.505 1.074 1.643 1.00 0.00 H +HETATM 103 H11 UNL 1 7.943 -0.238 0.521 1.00 0.00 H +HETATM 104 H12 UNL 1 8.066 -0.026 3.504 1.00 0.00 H +HETATM 105 H13 UNL 1 7.437 -1.580 2.979 1.00 0.00 H +HETATM 106 H14 UNL 1 9.468 -1.859 1.500 1.00 0.00 H +HETATM 107 H15 UNL 1 10.104 -0.322 2.083 1.00 0.00 H +HETATM 108 H16 UNL 1 10.315 -1.185 4.349 1.00 0.00 H +HETATM 109 H17 UNL 1 11.041 -2.364 3.257 1.00 0.00 H +HETATM 110 H18 UNL 1 9.436 -2.678 3.943 1.00 0.00 H +HETATM 111 H19 UNL 1 6.397 2.001 0.189 1.00 0.00 H +HETATM 112 H20 UNL 1 6.744 1.937 -1.517 1.00 0.00 H +HETATM 113 H21 UNL 1 5.020 4.185 0.398 1.00 0.00 H +HETATM 114 H22 UNL 1 4.474 2.634 1.002 1.00 0.00 H +HETATM 115 H23 UNL 1 4.458 5.878 -1.802 1.00 0.00 H +HETATM 116 H24 UNL 1 2.835 6.551 -2.005 1.00 0.00 H +HETATM 117 H25 UNL 1 3.437 8.670 -1.070 1.00 0.00 H +HETATM 118 H26 UNL 1 4.627 8.241 -2.310 1.00 0.00 H +HETATM 119 H27 UNL 1 6.147 7.421 -0.386 1.00 0.00 H +HETATM 120 H28 UNL 1 5.926 9.144 -0.622 1.00 0.00 H +HETATM 121 H29 UNL 1 4.779 7.418 1.601 1.00 0.00 H +HETATM 122 H30 UNL 1 5.726 8.898 1.715 1.00 0.00 H +HETATM 123 H31 UNL 1 4.018 8.976 1.191 1.00 0.00 H +HETATM 124 H32 UNL 1 1.557 8.113 0.632 1.00 0.00 H +HETATM 125 H33 UNL 1 0.122 7.412 1.398 1.00 0.00 H +HETATM 126 H34 UNL 1 -1.313 8.202 -0.451 1.00 0.00 H +HETATM 127 H35 UNL 1 -0.497 9.556 0.352 1.00 0.00 H +HETATM 128 H36 UNL 1 0.468 8.231 -2.256 1.00 0.00 H +HETATM 129 H37 UNL 1 1.145 9.675 -1.497 1.00 0.00 H +HETATM 130 H38 UNL 1 -0.319 10.306 -3.365 1.00 0.00 H +HETATM 131 H39 UNL 1 -1.053 10.865 -1.856 1.00 0.00 H +HETATM 132 H40 UNL 1 -1.678 9.399 -2.663 1.00 0.00 H +HETATM 133 H41 UNL 1 3.016 1.040 -0.569 1.00 0.00 H +HETATM 134 H42 UNL 1 1.521 -0.703 0.290 1.00 0.00 H +HETATM 135 H43 UNL 1 -0.416 -0.066 1.721 1.00 0.00 H +HETATM 136 H44 UNL 1 -0.956 2.299 2.009 1.00 0.00 H +HETATM 137 H45 UNL 1 -1.489 5.752 0.543 1.00 0.00 H +HETATM 138 H46 UNL 1 -1.229 5.044 2.160 1.00 0.00 H +HETATM 139 H47 UNL 1 -3.462 4.602 2.188 1.00 0.00 H +HETATM 140 H48 UNL 1 -3.825 4.900 0.502 1.00 0.00 H +HETATM 141 H49 UNL 1 -5.852 -1.758 1.713 1.00 0.00 H +HETATM 142 H50 UNL 1 -6.499 -1.405 0.142 1.00 0.00 H +HETATM 143 H51 UNL 1 -4.811 -3.574 1.305 1.00 0.00 H +HETATM 144 H52 UNL 1 -5.248 -3.817 -0.393 1.00 0.00 H +HETATM 145 H53 UNL 1 1.672 -4.792 0.404 1.00 0.00 H +HETATM 146 H54 UNL 1 1.425 -5.280 -1.286 1.00 0.00 H +HETATM 147 H55 UNL 1 3.572 -4.137 -0.388 1.00 0.00 H +HETATM 148 H56 UNL 1 3.369 -3.962 -2.108 1.00 0.00 H +HETATM 149 H57 UNL 1 5.436 1.683 -3.343 1.00 0.00 H +HETATM 150 H58 UNL 1 4.269 1.072 -5.388 1.00 0.00 H +HETATM 151 H59 UNL 1 2.880 -0.974 -5.469 1.00 0.00 H +HETATM 152 H60 UNL 1 2.669 -2.400 -3.493 1.00 0.00 H +HETATM 153 H61 UNL 1 0.424 -4.208 -3.025 1.00 0.00 H +HETATM 154 H62 UNL 1 -1.013 -3.713 -4.933 1.00 0.00 H +HETATM 155 H63 UNL 1 -3.419 -3.217 -4.598 1.00 0.00 H +HETATM 156 H64 UNL 1 -4.378 -3.249 -2.350 1.00 0.00 H +HETATM 157 H65 UNL 1 -1.046 -6.645 2.833 1.00 0.00 H +HETATM 158 H66 UNL 1 0.559 -6.214 3.326 1.00 0.00 H +HETATM 159 H67 UNL 1 0.985 -8.133 2.187 1.00 0.00 H +HETATM 160 H68 UNL 1 1.394 -6.926 0.976 1.00 0.00 H +HETATM 161 H69 UNL 1 -1.223 -8.529 1.171 1.00 0.00 H +HETATM 162 H70 UNL 1 -0.907 -7.317 -0.069 1.00 0.00 H +HETATM 163 H71 UNL 1 0.760 -9.844 0.377 1.00 0.00 H +HETATM 164 H72 UNL 1 1.025 -8.643 -0.905 1.00 0.00 H +HETATM 165 H73 UNL 1 -0.458 -9.618 -0.891 1.00 0.00 H +HETATM 166 H74 UNL 1 -2.936 -6.790 1.658 1.00 0.00 H +HETATM 167 H75 UNL 1 -3.322 -6.439 3.352 1.00 0.00 H +HETATM 168 H76 UNL 1 -5.491 -5.344 2.520 1.00 0.00 H +HETATM 169 H77 UNL 1 -5.104 -5.971 0.920 1.00 0.00 H +HETATM 170 H78 UNL 1 -6.675 -7.440 1.984 1.00 0.00 H +HETATM 171 H79 UNL 1 -5.683 -7.597 3.433 1.00 0.00 H +HETATM 172 H80 UNL 1 -4.739 -8.517 0.655 1.00 0.00 H +HETATM 173 H81 UNL 1 -4.024 -8.915 2.241 1.00 0.00 H +HETATM 174 H82 UNL 1 -5.609 -9.566 1.799 1.00 0.00 H +HETATM 175 H83 UNL 1 -2.826 3.161 3.571 1.00 0.00 H +HETATM 176 H84 UNL 1 -2.023 1.423 5.073 1.00 0.00 H +HETATM 177 H85 UNL 1 -2.502 -0.961 4.597 1.00 0.00 H +HETATM 178 H86 UNL 1 -3.888 -1.579 2.696 1.00 0.00 H +HETATM 179 H87 UNL 1 -6.083 1.550 -2.293 1.00 0.00 H +HETATM 180 H88 UNL 1 -5.919 -0.185 -1.905 1.00 0.00 H +HETATM 181 H89 UNL 1 -7.627 0.217 -3.667 1.00 0.00 H +HETATM 182 H90 UNL 1 -8.497 1.318 -2.603 1.00 0.00 H +HETATM 183 H91 UNL 1 -8.805 -0.681 -0.972 1.00 0.00 H +HETATM 184 H92 UNL 1 -9.734 -0.661 -2.469 1.00 0.00 H +HETATM 185 H93 UNL 1 -8.366 -2.296 -3.520 1.00 0.00 H +HETATM 186 H94 UNL 1 -8.655 -2.901 -1.879 1.00 0.00 H +HETATM 187 H95 UNL 1 -7.085 -2.181 -2.292 1.00 0.00 H +HETATM 188 H96 UNL 1 -5.099 5.069 -0.985 1.00 0.00 H +HETATM 189 H97 UNL 1 -6.122 5.224 0.495 1.00 0.00 H +HETATM 190 H98 UNL 1 -7.088 6.344 -1.514 1.00 0.00 H +HETATM 191 H99 UNL 1 -6.996 4.824 -2.412 1.00 0.00 H +HETATM 192 HA0 UNL 1 -8.642 3.766 -0.883 1.00 0.00 H +HETATM 193 HA1 UNL 1 -9.259 5.156 -1.775 1.00 0.00 H +HETATM 194 HA2 UNL 1 -10.039 5.249 0.546 1.00 0.00 H +HETATM 195 HA3 UNL 1 -8.375 5.210 1.160 1.00 0.00 H +HETATM 196 HA4 UNL 1 -8.956 6.613 0.226 1.00 0.00 H +CONECT 1 2 93 94 95 +CONECT 2 3 96 97 +CONECT 3 4 98 99 +CONECT 4 5 100 101 +CONECT 5 6 +CONECT 6 7 54 54 +CONECT 7 8 13 13 +CONECT 8 9 +CONECT 9 10 102 103 +CONECT 10 11 104 105 +CONECT 11 12 106 107 +CONECT 12 108 109 110 +CONECT 13 14 56 +CONECT 14 15 111 112 +CONECT 15 16 +CONECT 16 17 113 114 +CONECT 17 18 18 32 +CONECT 18 19 24 +CONECT 19 20 +CONECT 20 21 115 116 +CONECT 21 22 117 118 +CONECT 22 23 119 120 +CONECT 23 121 122 123 +CONECT 24 25 30 30 +CONECT 25 26 +CONECT 26 27 124 125 +CONECT 27 28 126 127 +CONECT 28 29 128 129 +CONECT 29 130 131 132 +CONECT 30 31 37 +CONECT 31 32 36 36 +CONECT 32 33 33 +CONECT 33 34 133 +CONECT 34 35 35 134 +CONECT 35 36 135 +CONECT 36 136 +CONECT 37 38 137 138 +CONECT 38 39 +CONECT 39 40 139 140 +CONECT 40 41 41 78 +CONECT 41 42 88 +CONECT 42 43 43 83 +CONECT 43 44 77 +CONECT 44 45 141 142 +CONECT 45 46 +CONECT 46 47 143 144 +CONECT 47 48 48 66 +CONECT 48 49 72 +CONECT 49 50 50 67 +CONECT 50 51 61 +CONECT 51 52 145 146 +CONECT 52 53 +CONECT 53 54 147 148 +CONECT 54 55 +CONECT 55 56 60 60 +CONECT 56 57 57 +CONECT 57 58 149 +CONECT 58 59 59 150 +CONECT 59 60 151 +CONECT 60 152 +CONECT 61 62 62 66 +CONECT 62 63 153 +CONECT 63 64 64 154 +CONECT 64 65 155 +CONECT 65 66 66 156 +CONECT 67 68 +CONECT 68 69 157 158 +CONECT 69 70 159 160 +CONECT 70 71 161 162 +CONECT 71 163 164 165 +CONECT 72 73 +CONECT 73 74 166 167 +CONECT 74 75 168 169 +CONECT 75 76 170 171 +CONECT 76 172 173 174 +CONECT 77 78 82 82 +CONECT 78 79 79 +CONECT 79 80 175 +CONECT 80 81 81 176 +CONECT 81 82 177 +CONECT 82 178 +CONECT 83 84 +CONECT 84 85 179 180 +CONECT 85 86 181 182 +CONECT 86 87 183 184 +CONECT 87 185 186 187 +CONECT 88 89 +CONECT 89 90 188 189 +CONECT 90 91 190 191 +CONECT 91 92 192 193 +CONECT 92 194 195 196 +END diff --git a/structures_3d/RGYJQCYNHZZYNJ-UHFFFAOYSA-N.sdf b/structures_3d/RGYJQCYNHZZYNJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8c873069472f16763fc68b8ed5c01ee0e9d5837a --- /dev/null +++ b/structures_3d/RGYJQCYNHZZYNJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,405 @@ + + RDKit 3D + +196204 0 0 0 0 0 0 0 0999 V2000 + 8.6479 -4.9522 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2995 -5.6269 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0952 -4.7612 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1183 -3.3807 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8522 -2.7186 1.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7740 -1.8480 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4780 -0.5584 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0210 -0.3499 1.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4106 -0.0004 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0417 -0.7239 2.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4765 -1.1733 2.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0927 -1.8952 3.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4566 0.3447 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9490 1.7732 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9013 2.7270 -1.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3875 3.3296 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9485 3.7332 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5170 5.0079 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3946 6.0835 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7175 6.5360 -1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2596 7.9833 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4133 8.2288 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9484 8.3900 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1102 5.3507 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6818 6.5290 -0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5720 7.6829 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3411 8.6780 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2231 9.1090 -1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7653 9.9712 -2.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2438 4.4713 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7260 3.0649 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9290 2.6919 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1693 1.3359 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3400 0.3340 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2480 0.6938 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0454 2.0468 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1866 4.8486 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1344 3.8260 0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4664 4.1427 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2763 2.8686 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3447 2.5616 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8039 1.1610 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2071 0.1368 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6002 -1.2965 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5079 -1.9523 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5044 -3.3662 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1138 -3.8982 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3743 -4.4955 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9255 -4.7088 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3086 -4.4084 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1929 -4.5047 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7911 -3.2587 -0.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2069 -3.4496 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9827 -2.1493 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0107 -1.2350 -2.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7907 -0.0512 -2.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8670 0.7595 -3.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1957 0.4271 -4.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4091 -0.7177 -4.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3078 -1.5295 -3.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1547 -4.0551 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6242 -4.0106 -2.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4350 -3.7230 -3.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7803 -3.4497 -3.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3190 -3.4767 -2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5246 -3.7856 -1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1709 -4.9764 1.9246 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0900 -6.3053 2.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5577 -7.3584 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4257 -8.0392 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2654 -9.0978 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9114 -4.7772 2.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4702 -6.1037 2.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9677 -6.1488 1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6368 -7.4757 2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9622 -8.6875 1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1897 0.4695 1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8310 1.8153 2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0866 2.1324 3.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6175 1.1484 4.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8896 -0.1859 3.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6751 -0.5231 2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9304 0.9567 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5816 0.6811 -1.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8817 0.4113 -2.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7214 -0.7496 -2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1671 -2.1071 -2.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0897 3.3577 -0.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0319 4.7704 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1558 5.2557 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5684 4.8566 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0026 5.5200 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4504 -5.6816 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8017 -4.1582 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7128 -4.5255 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2057 -5.9599 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2595 -6.5324 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1859 -5.2875 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0587 -4.6292 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9337 -2.7805 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2621 -3.5141 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5047 1.0738 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9428 -0.2377 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0660 -0.0257 3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4371 -1.5801 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4681 -1.8594 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1037 -0.3222 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3149 -1.1851 4.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0409 -2.3644 3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4360 -2.6775 3.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3966 2.0009 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7439 1.9371 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0199 4.1851 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4744 2.6344 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4582 5.8778 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8351 6.5514 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4365 8.6698 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6268 8.2414 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1474 7.4213 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9256 9.1437 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7794 7.4177 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7261 8.8985 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0177 8.9758 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5567 8.1134 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1217 7.4123 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3134 8.2022 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4973 9.5561 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4677 8.2306 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1455 9.6746 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3194 10.3057 -3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0526 10.8655 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6782 9.3994 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0155 1.0400 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5208 -0.7030 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4158 -0.0655 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9564 2.2988 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4893 5.7517 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2293 5.0443 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4622 4.6021 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8250 4.9004 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8520 -1.7582 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4988 -1.4045 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8111 -3.5738 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2484 -3.8167 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6717 -4.7919 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4252 -5.2800 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5723 -4.1370 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3691 -3.9616 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4363 1.6834 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2689 1.0722 -5.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8795 -0.9742 -5.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6695 -2.4000 -3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4236 -4.2078 -3.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0128 -3.7125 -4.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4188 -3.2170 -4.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3782 -3.2486 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0457 -6.6454 2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5586 -6.2137 3.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9847 -8.1333 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3940 -6.9264 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2233 -8.5287 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9070 -7.3167 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7596 -9.8440 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0255 -8.6427 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4576 -9.6176 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9360 -6.7895 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3216 -6.4390 3.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4910 -5.3440 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1039 -5.9708 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6753 -7.4396 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6832 -7.5965 3.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7389 -8.5168 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0238 -8.9146 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6091 -9.5656 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8259 3.1611 3.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0231 1.4229 5.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5020 -0.9610 4.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8881 -1.5787 2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0830 1.5505 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9185 -0.1852 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6274 0.2174 -3.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4971 1.3176 -2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8048 -0.6808 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7337 -0.6607 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3664 -2.2961 -3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6554 -2.9009 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0852 -2.1812 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0986 5.0687 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1222 5.2237 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0885 6.3445 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9957 4.8243 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6424 3.7664 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2590 5.1559 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0386 5.2487 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3746 5.2101 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9556 6.6130 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 7 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 18 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 24 30 2 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 30 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 2 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 2 0 + 57 58 1 0 + 58 59 2 0 + 59 60 1 0 + 50 61 1 0 + 61 62 2 0 + 62 63 1 0 + 63 64 2 0 + 64 65 1 0 + 65 66 2 0 + 49 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 48 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 43 77 1 0 + 77 78 1 0 + 78 79 2 0 + 79 80 1 0 + 80 81 2 0 + 81 82 1 0 + 42 83 1 0 + 83 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 1 0 + 41 88 1 0 + 88 89 1 0 + 89 90 1 0 + 90 91 1 0 + 91 92 1 0 + 54 6 2 0 + 60 55 2 0 + 66 61 1 0 + 82 77 2 0 + 56 13 1 0 + 32 17 1 0 + 78 40 1 0 + 36 31 2 0 + 66 47 1 0 + 1 93 1 0 + 1 94 1 0 + 1 95 1 0 + 2 96 1 0 + 2 97 1 0 + 3 98 1 0 + 3 99 1 0 + 4100 1 0 + 4101 1 0 + 9102 1 0 + 9103 1 0 + 10104 1 0 + 10105 1 0 + 11106 1 0 + 11107 1 0 + 12108 1 0 + 12109 1 0 + 12110 1 0 + 14111 1 0 + 14112 1 0 + 16113 1 0 + 16114 1 0 + 20115 1 0 + 20116 1 0 + 21117 1 0 + 21118 1 0 + 22119 1 0 + 22120 1 0 + 23121 1 0 + 23122 1 0 + 23123 1 0 + 26124 1 0 + 26125 1 0 + 27126 1 0 + 27127 1 0 + 28128 1 0 + 28129 1 0 + 29130 1 0 + 29131 1 0 + 29132 1 0 + 33133 1 0 + 34134 1 0 + 35135 1 0 + 36136 1 0 + 37137 1 0 + 37138 1 0 + 39139 1 0 + 39140 1 0 + 44141 1 0 + 44142 1 0 + 46143 1 0 + 46144 1 0 + 51145 1 0 + 51146 1 0 + 53147 1 0 + 53148 1 0 + 57149 1 0 + 58150 1 0 + 59151 1 0 + 60152 1 0 + 62153 1 0 + 63154 1 0 + 64155 1 0 + 65156 1 0 + 68157 1 0 + 68158 1 0 + 69159 1 0 + 69160 1 0 + 70161 1 0 + 70162 1 0 + 71163 1 0 + 71164 1 0 + 71165 1 0 + 73166 1 0 + 73167 1 0 + 74168 1 0 + 74169 1 0 + 75170 1 0 + 75171 1 0 + 76172 1 0 + 76173 1 0 + 76174 1 0 + 79175 1 0 + 80176 1 0 + 81177 1 0 + 82178 1 0 + 84179 1 0 + 84180 1 0 + 85181 1 0 + 85182 1 0 + 86183 1 0 + 86184 1 0 + 87185 1 0 + 87186 1 0 + 87187 1 0 + 89188 1 0 + 89189 1 0 + 90190 1 0 + 90191 1 0 + 91192 1 0 + 91193 1 0 + 92194 1 0 + 92195 1 0 + 92196 1 0 +M END diff --git a/structures_3d/RGYJQCYNHZZYNJ-UHFFFAOYSA-N.xyz b/structures_3d/RGYJQCYNHZZYNJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3dd050504542e20720da32b5eba2c1a79773df02 --- /dev/null +++ b/structures_3d/RGYJQCYNHZZYNJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,198 @@ +196 + +C 8.647902 -4.952240 0.691960 +C 7.299485 -5.626884 0.899288 +C 6.095246 -4.761150 0.531973 +C 6.118319 -3.380690 1.202773 +O 4.852193 -2.718598 1.057077 +C 4.774030 -1.847954 -0.021981 +C 5.477976 -0.558387 0.092511 +O 6.021043 -0.349911 1.358197 +C 7.410586 -0.000375 1.449976 +C 8.041746 -0.723851 2.650637 +C 9.476477 -1.173331 2.353603 +C 10.092693 -1.895220 3.538581 +C 5.456581 0.344712 -0.906615 +C 5.948952 1.773161 -0.782880 +O 4.901290 2.726971 -1.039317 +C 4.387516 3.329555 0.153387 +C 2.948481 3.733175 -0.006818 +C 2.516968 5.007890 -0.058978 +O 3.394629 6.083473 -0.038350 +C 3.717506 6.535968 -1.353425 +C 4.259604 7.983271 -1.303857 +C 5.413294 8.228766 -0.312669 +C 4.948381 8.390041 1.131212 +C 1.110182 5.350713 0.177085 +O 0.681774 6.528974 -0.393921 +C 0.571959 7.682918 0.440627 +C -0.341085 8.678036 -0.284546 +C 0.223085 9.108955 -1.644586 +C -0.765280 9.971178 -2.426314 +C 0.243810 4.471276 0.730398 +C 0.725993 3.064894 0.882502 +C 1.928982 2.691859 0.280959 +C 2.169275 1.335948 0.028923 +C 1.339976 0.333973 0.537871 +C 0.248050 0.693830 1.308747 +C -0.045433 2.046808 1.477176 +C -1.186590 4.848605 1.078437 +O -2.134421 3.825978 0.748875 +C -3.466390 4.142671 1.189708 +C -4.276285 2.868603 1.188488 +C -5.344654 2.561558 0.417927 +C -5.803854 1.161006 0.312734 +C -5.207123 0.136815 0.946083 +C -5.600221 -1.296480 0.742761 +O -4.507883 -1.952254 0.090656 +C -4.504383 -3.366217 0.277647 +C -3.113825 -3.898224 0.021891 +C -2.374331 -4.495522 0.981978 +C -0.925543 -4.708763 0.801687 +C -0.308596 -4.408414 -0.364505 +C 1.192920 -4.504675 -0.532751 +O 1.791131 -3.258713 -0.948623 +C 3.206871 -3.449585 -1.147426 +C 3.982729 -2.149272 -1.077502 +C 4.010665 -1.234966 -2.247414 +C 4.790716 -0.051224 -2.190787 +C 4.867014 0.759491 -3.341512 +C 4.195712 0.427129 -4.516288 +C 3.409094 -0.717727 -4.559075 +C 3.307810 -1.529492 -3.431162 +C -1.154736 -4.055066 -1.532364 +C -0.624202 -4.010551 -2.838839 +C -1.434999 -3.723007 -3.936603 +C -2.780337 -3.449665 -3.747587 +C -3.319035 -3.476654 -2.457992 +C -2.524622 -3.785551 -1.340471 +O -0.170859 -4.976403 1.924627 +C -0.089991 -6.305291 2.444754 +C 0.557663 -7.358383 1.540649 +C -0.425739 -8.039193 0.593298 +C 0.265415 -9.097757 -0.253926 +O -2.911422 -4.777209 2.229804 +C -3.470163 -6.103743 2.321545 +C -4.967685 -6.148797 1.992040 +C -5.636839 -7.475656 2.340273 +C -4.962189 -8.687488 1.717632 +C -4.189733 0.469545 1.982219 +C -3.830981 1.815350 2.177982 +C -3.086587 2.132376 3.331810 +C -2.617537 1.148397 4.207739 +C -2.889628 -0.185882 3.944998 +C -3.675084 -0.523088 2.854835 +O -6.930436 0.956728 -0.482045 +C -6.581622 0.681074 -1.848082 +C -7.881723 0.411263 -2.621116 +C -8.721417 -0.749639 -2.063723 +C -8.167143 -2.107075 -2.457115 +O -6.089658 3.357731 -0.401489 +C -6.031904 4.770393 -0.490585 +C -7.155824 5.255665 -1.412103 +C -8.568449 4.856630 -0.982326 +C -9.002614 5.520018 0.317123 +H 9.450430 -5.681559 0.815720 +H 8.801683 -4.158197 1.426989 +H 8.712751 -4.525503 -0.313401 +H 7.205719 -5.959872 1.944409 +H 7.259503 -6.532403 0.280640 +H 5.185894 -5.287479 0.818941 +H 6.058663 -4.629186 -0.558607 +H 6.933668 -2.780524 0.797299 +H 6.262094 -3.514063 2.282780 +H 7.504731 1.073750 1.642989 +H 7.942837 -0.237715 0.521336 +H 8.066017 -0.025730 3.503946 +H 7.437086 -1.580132 2.979374 +H 9.468136 -1.859434 1.499887 +H 10.103663 -0.322168 2.082786 +H 10.314948 -1.185135 4.349052 +H 11.040908 -2.364392 3.257153 +H 9.435975 -2.677512 3.942520 +H 6.396559 2.000876 0.189086 +H 6.743870 1.937086 -1.517075 +H 5.019859 4.185081 0.398182 +H 4.474434 2.634356 1.001603 +H 4.458151 5.877774 -1.802348 +H 2.835118 6.551450 -2.005255 +H 3.436506 8.669842 -1.070298 +H 4.626768 8.241410 -2.309845 +H 6.147396 7.421324 -0.386109 +H 5.925645 9.143696 -0.622242 +H 4.779359 7.417676 1.601270 +H 5.726073 8.898480 1.715306 +H 4.017658 8.975763 1.191311 +H 1.556720 8.113363 0.631711 +H 0.121732 7.412316 1.397628 +H -1.313390 8.202202 -0.450967 +H -0.497267 9.556084 0.351876 +H 0.467677 8.230585 -2.256240 +H 1.145497 9.674593 -1.497194 +H -0.319358 10.305708 -3.365168 +H -1.052626 10.865484 -1.855809 +H -1.678166 9.399411 -2.663115 +H 3.015502 1.039992 -0.568868 +H 1.520830 -0.702962 0.290263 +H -0.415825 -0.065510 1.720577 +H -0.956427 2.298840 2.008932 +H -1.489253 5.751745 0.543297 +H -1.229323 5.044314 2.160183 +H -3.462233 4.602063 2.188132 +H -3.825024 4.900366 0.501669 +H -5.852019 -1.758168 1.713384 +H -6.498847 -1.404546 0.141662 +H -4.811096 -3.573835 1.304529 +H -5.248383 -3.816702 -0.393260 +H 1.671721 -4.791891 0.404444 +H 1.425227 -5.280009 -1.286221 +H 3.572347 -4.136969 -0.387595 +H 3.369116 -3.961565 -2.108339 +H 5.436308 1.683363 -3.342659 +H 4.268923 1.072189 -5.388090 +H 2.879506 -0.974204 -5.468751 +H 2.669482 -2.399953 -3.493377 +H 0.423582 -4.207816 -3.025399 +H -1.012823 -3.712531 -4.932747 +H -3.418766 -3.216996 -4.597722 +H -4.378174 -3.248614 -2.349908 +H -1.045652 -6.645385 2.833203 +H 0.558636 -6.213742 3.326291 +H 0.984727 -8.133331 2.186927 +H 1.393994 -6.926429 0.976398 +H -1.223291 -8.528703 1.170972 +H -0.907040 -7.316712 -0.069002 +H 0.759642 -9.844017 0.377310 +H 1.025482 -8.642711 -0.905317 +H -0.457570 -9.617570 -0.890582 +H -2.935977 -6.789510 1.657525 +H -3.321587 -6.439048 3.352500 +H -5.491002 -5.343962 2.519590 +H -5.103885 -5.970847 0.919983 +H -6.675332 -7.439587 1.983701 +H -5.683160 -7.596549 3.432678 +H -4.738913 -8.516776 0.654679 +H -4.023782 -8.914636 2.240942 +H -5.609086 -9.565627 1.798737 +H -2.825917 3.161052 3.570767 +H -2.023118 1.422928 5.072680 +H -2.502040 -0.960980 4.597322 +H -3.888141 -1.578661 2.696442 +H -6.083025 1.550462 -2.293358 +H -5.918512 -0.185160 -1.905351 +H -7.627359 0.217362 -3.666720 +H -8.497138 1.317585 -2.602949 +H -8.804843 -0.680835 -0.972385 +H -9.733740 -0.660710 -2.468923 +H -8.366446 -2.296100 -3.520016 +H -8.655444 -2.900856 -1.879284 +H -7.085195 -2.181243 -2.291630 +H -5.098627 5.068680 -0.984531 +H -6.122249 5.223698 0.495457 +H -7.088495 6.344489 -1.513584 +H -6.995659 4.824259 -2.412498 +H -8.642412 3.766398 -0.882717 +H -9.258958 5.155904 -1.774757 +H -10.038616 5.248689 0.545872 +H -8.374568 5.210093 1.159835 +H -8.955639 6.613027 0.225972 diff --git a/structures_3d/RHFPJTCDVVJBMI-UHFFFAOYSA-N.pdb b/structures_3d/RHFPJTCDVVJBMI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b04649cd5444d90a93eca4c0f5be8160e669df59 --- /dev/null +++ b/structures_3d/RHFPJTCDVVJBMI-UHFFFAOYSA-N.pdb @@ -0,0 +1,131 @@ +HETATM 1 C1 UNL 1 -13.401 1.895 1.586 1.00 0.00 C +HETATM 2 O1 UNL 1 -11.995 1.794 1.399 1.00 0.00 O +HETATM 3 C2 UNL 1 -11.504 0.505 1.773 1.00 0.00 C +HETATM 4 C3 UNL 1 -9.986 0.450 1.576 1.00 0.00 C +HETATM 5 O2 UNL 1 -9.563 0.597 0.217 1.00 0.00 O +HETATM 6 C4 UNL 1 -9.927 -0.497 -0.626 1.00 0.00 C +HETATM 7 C5 UNL 1 -9.183 -0.402 -1.961 1.00 0.00 C +HETATM 8 O3 UNL 1 -7.831 -0.859 -1.835 1.00 0.00 O +HETATM 9 C6 UNL 1 -6.919 0.195 -1.521 1.00 0.00 C +HETATM 10 C7 UNL 1 -5.550 -0.403 -1.194 1.00 0.00 C +HETATM 11 O4 UNL 1 -4.554 0.586 -0.931 1.00 0.00 O +HETATM 12 C8 UNL 1 -4.654 1.228 0.344 1.00 0.00 C +HETATM 13 C9 UNL 1 -4.193 0.346 1.514 1.00 0.00 C +HETATM 14 N1 UNL 1 -2.791 -0.055 1.386 1.00 0.00 N +HETATM 15 C10 UNL 1 -2.516 -1.330 0.897 1.00 0.00 C +HETATM 16 C11 UNL 1 -1.089 -1.683 0.711 1.00 0.00 C +HETATM 17 C12 UNL 1 -0.753 -2.942 0.199 1.00 0.00 C +HETATM 18 C13 UNL 1 0.585 -3.293 0.035 1.00 0.00 C +HETATM 19 C14 UNL 1 1.594 -2.389 0.389 1.00 0.00 C +HETATM 20 C15 UNL 1 3.012 -2.776 0.209 1.00 0.00 C +HETATM 21 N2 UNL 1 3.976 -1.844 0.591 1.00 0.00 N +HETATM 22 C16 UNL 1 3.700 -0.593 1.139 1.00 0.00 C +HETATM 23 C17 UNL 1 2.273 -0.219 1.272 1.00 0.00 C +HETATM 24 C18 UNL 1 1.274 -1.128 0.904 1.00 0.00 C +HETATM 25 C19 UNL 1 -0.090 -0.766 1.062 1.00 0.00 C +HETATM 26 C20 UNL 1 -0.410 0.498 1.569 1.00 0.00 C +HETATM 27 C21 UNL 1 -1.828 0.889 1.735 1.00 0.00 C +HETATM 28 O5 UNL 1 -2.094 2.005 2.174 1.00 0.00 O +HETATM 29 C22 UNL 1 0.598 1.402 1.923 1.00 0.00 C +HETATM 30 C23 UNL 1 1.936 1.044 1.778 1.00 0.00 C +HETATM 31 O6 UNL 1 4.555 0.192 1.541 1.00 0.00 O +HETATM 32 C24 UNL 1 5.376 -2.199 0.356 1.00 0.00 C +HETATM 33 C25 UNL 1 5.784 -1.991 -1.111 1.00 0.00 C +HETATM 34 O7 UNL 1 5.644 -0.635 -1.545 1.00 0.00 O +HETATM 35 C26 UNL 1 6.700 0.210 -1.070 1.00 0.00 C +HETATM 36 C27 UNL 1 6.555 1.615 -1.659 1.00 0.00 C +HETATM 37 O8 UNL 1 6.853 1.713 -3.058 1.00 0.00 O +HETATM 38 C28 UNL 1 8.186 1.370 -3.448 1.00 0.00 C +HETATM 39 C29 UNL 1 9.277 2.236 -2.804 1.00 0.00 C +HETATM 40 O9 UNL 1 9.570 1.841 -1.458 1.00 0.00 O +HETATM 41 C30 UNL 1 10.533 0.784 -1.372 1.00 0.00 C +HETATM 42 C31 UNL 1 10.642 0.326 0.084 1.00 0.00 C +HETATM 43 O10 UNL 1 9.508 -0.486 0.412 1.00 0.00 O +HETATM 44 C32 UNL 1 9.468 -0.799 1.797 1.00 0.00 C +HETATM 45 O11 UNL 1 3.279 -3.883 -0.252 1.00 0.00 O +HETATM 46 O12 UNL 1 -3.372 -2.173 0.641 1.00 0.00 O +HETATM 47 H1 UNL 1 -13.924 1.158 0.969 1.00 0.00 H +HETATM 48 H2 UNL 1 -13.657 1.755 2.641 1.00 0.00 H +HETATM 49 H3 UNL 1 -13.717 2.895 1.280 1.00 0.00 H +HETATM 50 H4 UNL 1 -12.007 -0.260 1.173 1.00 0.00 H +HETATM 51 H5 UNL 1 -11.734 0.331 2.830 1.00 0.00 H +HETATM 52 H6 UNL 1 -9.581 -0.486 1.979 1.00 0.00 H +HETATM 53 H7 UNL 1 -9.523 1.275 2.128 1.00 0.00 H +HETATM 54 H8 UNL 1 -9.685 -1.444 -0.131 1.00 0.00 H +HETATM 55 H9 UNL 1 -11.003 -0.445 -0.819 1.00 0.00 H +HETATM 56 H10 UNL 1 -9.665 -1.078 -2.676 1.00 0.00 H +HETATM 57 H11 UNL 1 -9.214 0.612 -2.376 1.00 0.00 H +HETATM 58 H12 UNL 1 -7.285 0.779 -0.674 1.00 0.00 H +HETATM 59 H13 UNL 1 -6.836 0.873 -2.378 1.00 0.00 H +HETATM 60 H14 UNL 1 -5.206 -0.984 -2.059 1.00 0.00 H +HETATM 61 H15 UNL 1 -5.630 -1.119 -0.369 1.00 0.00 H +HETATM 62 H16 UNL 1 -4.023 2.122 0.285 1.00 0.00 H +HETATM 63 H17 UNL 1 -5.675 1.581 0.517 1.00 0.00 H +HETATM 64 H18 UNL 1 -4.310 0.909 2.447 1.00 0.00 H +HETATM 65 H19 UNL 1 -4.826 -0.543 1.598 1.00 0.00 H +HETATM 66 H20 UNL 1 -1.532 -3.653 -0.077 1.00 0.00 H +HETATM 67 H21 UNL 1 0.838 -4.273 -0.367 1.00 0.00 H +HETATM 68 H22 UNL 1 0.345 2.387 2.314 1.00 0.00 H +HETATM 69 H23 UNL 1 2.715 1.753 2.060 1.00 0.00 H +HETATM 70 H24 UNL 1 5.519 -3.255 0.616 1.00 0.00 H +HETATM 71 H25 UNL 1 6.022 -1.617 1.021 1.00 0.00 H +HETATM 72 H26 UNL 1 5.142 -2.592 -1.763 1.00 0.00 H +HETATM 73 H27 UNL 1 6.813 -2.332 -1.276 1.00 0.00 H +HETATM 74 H28 UNL 1 7.655 -0.239 -1.347 1.00 0.00 H +HETATM 75 H29 UNL 1 6.645 0.282 0.019 1.00 0.00 H +HETATM 76 H30 UNL 1 5.514 1.938 -1.553 1.00 0.00 H +HETATM 77 H31 UNL 1 7.165 2.334 -1.107 1.00 0.00 H +HETATM 78 H32 UNL 1 8.220 1.533 -4.531 1.00 0.00 H +HETATM 79 H33 UNL 1 8.353 0.301 -3.288 1.00 0.00 H +HETATM 80 H34 UNL 1 8.936 3.276 -2.758 1.00 0.00 H +HETATM 81 H35 UNL 1 10.195 2.207 -3.403 1.00 0.00 H +HETATM 82 H36 UNL 1 11.501 1.172 -1.707 1.00 0.00 H +HETATM 83 H37 UNL 1 10.230 -0.054 -2.009 1.00 0.00 H +HETATM 84 H38 UNL 1 10.677 1.194 0.751 1.00 0.00 H +HETATM 85 H39 UNL 1 11.546 -0.280 0.213 1.00 0.00 H +HETATM 86 H40 UNL 1 10.369 -1.346 2.094 1.00 0.00 H +HETATM 87 H41 UNL 1 9.361 0.111 2.393 1.00 0.00 H +HETATM 88 H42 UNL 1 8.598 -1.435 1.978 1.00 0.00 H +CONECT 1 2 47 48 49 +CONECT 2 3 +CONECT 3 4 50 51 +CONECT 4 5 52 53 +CONECT 5 6 +CONECT 6 7 54 55 +CONECT 7 8 56 57 +CONECT 8 9 +CONECT 9 10 58 59 +CONECT 10 11 60 61 +CONECT 11 12 +CONECT 12 13 62 63 +CONECT 13 14 64 65 +CONECT 14 15 27 +CONECT 15 16 46 46 +CONECT 16 17 25 25 +CONECT 17 18 18 66 +CONECT 18 19 67 +CONECT 19 20 24 24 +CONECT 20 21 45 45 +CONECT 21 22 32 +CONECT 22 23 31 31 +CONECT 23 24 30 30 +CONECT 24 25 +CONECT 25 26 +CONECT 26 27 29 29 +CONECT 27 28 28 +CONECT 29 30 68 +CONECT 30 69 +CONECT 32 33 70 71 +CONECT 33 34 72 73 +CONECT 34 35 +CONECT 35 36 74 75 +CONECT 36 37 76 77 +CONECT 37 38 +CONECT 38 39 78 79 +CONECT 39 40 80 81 +CONECT 40 41 +CONECT 41 42 82 83 +CONECT 42 43 84 85 +CONECT 43 44 +CONECT 44 86 87 88 +END diff --git a/structures_3d/RHFPJTCDVVJBMI-UHFFFAOYSA-N.sdf b/structures_3d/RHFPJTCDVVJBMI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..041e405e1b893cf819f9301e568f524b0a57d412 --- /dev/null +++ b/structures_3d/RHFPJTCDVVJBMI-UHFFFAOYSA-N.sdf @@ -0,0 +1,184 @@ + + RDKit 3D + + 88 91 0 0 0 0 0 0 0 0999 V2000 + -13.4006 1.8951 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9955 1.7936 1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5045 0.5046 1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9859 0.4496 1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5627 0.5973 0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9274 -0.4973 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1830 -0.4021 -1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8307 -0.8592 -1.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9190 0.1947 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5504 -0.4035 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5535 0.5862 -0.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6541 1.2281 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1927 0.3457 1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7914 -0.0549 1.3861 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5163 -1.3298 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0888 -1.6827 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7532 -2.9424 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5848 -3.2934 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5940 -2.3895 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0124 -2.7758 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9758 -1.8440 0.5906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7002 -0.5929 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2727 -0.2186 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2745 -1.1281 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0903 -0.7663 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4104 0.4977 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8282 0.8894 1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0939 2.0054 2.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5980 1.4023 1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9364 1.0438 1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5545 0.1924 1.5407 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3765 -2.1994 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7836 -1.9909 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6438 -0.6350 -1.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7001 0.2096 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5547 1.6147 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8527 1.7129 -3.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1860 1.3699 -3.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2774 2.2365 -2.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5700 1.8409 -1.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5325 0.7835 -1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6421 0.3256 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5084 -0.4865 0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4679 -0.7989 1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2787 -3.8831 -0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3724 -2.1729 0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 + -13.9241 1.1581 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.6566 1.7551 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7168 2.8950 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.0073 -0.2595 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7340 0.3307 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5809 -0.4861 1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5232 1.2751 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6850 -1.4443 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0026 -0.4445 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6651 -1.0782 -2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2144 0.6122 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2852 0.7789 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8355 0.8726 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2061 -0.9838 -2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6304 -1.1189 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0226 2.1217 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6753 1.5807 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3099 0.9093 2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8257 -0.5426 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5315 -3.6527 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8382 -4.2733 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3450 2.3873 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7145 1.7525 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5192 -3.2546 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0217 -1.6172 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1421 -2.5919 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8126 -2.3317 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6548 -0.2388 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6450 0.2823 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5136 1.9380 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1654 2.3345 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2205 1.5333 -4.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3532 0.3011 -3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9363 3.2762 -2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1953 2.2071 -3.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5012 1.1715 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2299 -0.0539 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6772 1.1939 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5460 -0.2799 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3692 -1.3457 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3608 0.1112 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5983 -1.4346 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 26 29 2 0 + 29 30 1 0 + 22 31 2 0 + 21 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 20 45 2 0 + 15 46 2 0 + 27 14 1 0 + 16 25 2 0 + 19 24 2 0 + 23 30 2 0 + 1 47 1 0 + 1 48 1 0 + 1 49 1 0 + 3 50 1 0 + 3 51 1 0 + 4 52 1 0 + 4 53 1 0 + 6 54 1 0 + 6 55 1 0 + 7 56 1 0 + 7 57 1 0 + 9 58 1 0 + 9 59 1 0 + 10 60 1 0 + 10 61 1 0 + 12 62 1 0 + 12 63 1 0 + 13 64 1 0 + 13 65 1 0 + 17 66 1 0 + 18 67 1 0 + 29 68 1 0 + 30 69 1 0 + 32 70 1 0 + 32 71 1 0 + 33 72 1 0 + 33 73 1 0 + 35 74 1 0 + 35 75 1 0 + 36 76 1 0 + 36 77 1 0 + 38 78 1 0 + 38 79 1 0 + 39 80 1 0 + 39 81 1 0 + 41 82 1 0 + 41 83 1 0 + 42 84 1 0 + 42 85 1 0 + 44 86 1 0 + 44 87 1 0 + 44 88 1 0 +M END diff --git a/structures_3d/RHFPJTCDVVJBMI-UHFFFAOYSA-N.xyz b/structures_3d/RHFPJTCDVVJBMI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4a2c09cb07a4e5efbe3a905f356e181162d0510b --- /dev/null +++ b/structures_3d/RHFPJTCDVVJBMI-UHFFFAOYSA-N.xyz @@ -0,0 +1,90 @@ +88 + +C -13.400638 1.895135 1.585968 +O -11.995456 1.793572 1.398934 +C -11.504487 0.504575 1.773353 +C -9.985935 0.449644 1.575700 +O -9.562687 0.597288 0.216728 +C -9.927427 -0.497298 -0.625595 +C -9.183020 -0.402120 -1.961062 +O -7.830681 -0.859171 -1.834771 +C -6.919050 0.194672 -1.521154 +C -5.550425 -0.403468 -1.194040 +O -4.553533 0.586187 -0.931017 +C -4.654116 1.228072 0.343520 +C -4.192735 0.345736 1.513989 +N -2.791422 -0.054916 1.386140 +C -2.516295 -1.329834 0.896724 +C -1.088772 -1.682733 0.711343 +C -0.753189 -2.942424 0.199048 +C 0.584848 -3.293385 0.035035 +C 1.593976 -2.389456 0.388847 +C 3.012358 -2.775756 0.208813 +N 3.975765 -1.844034 0.590646 +C 3.700222 -0.592851 1.138967 +C 2.272677 -0.218566 1.272147 +C 1.274490 -1.128136 0.904448 +C -0.090256 -0.766350 1.061603 +C -0.410441 0.497716 1.569154 +C -1.828155 0.889407 1.735345 +O -2.093922 2.005439 2.173710 +C 0.597995 1.402322 1.922625 +C 1.936384 1.043833 1.777870 +O 4.554542 0.192446 1.540725 +C 5.376484 -2.199450 0.355659 +C 5.783603 -1.990945 -1.111291 +O 5.643793 -0.634955 -1.544876 +C 6.700073 0.209609 -1.070345 +C 6.554660 1.614700 -1.659473 +O 6.852726 1.712926 -3.058146 +C 8.186002 1.369879 -3.448416 +C 9.277388 2.236494 -2.804082 +O 9.570028 1.840886 -1.458398 +C 10.532521 0.783504 -1.371637 +C 10.642060 0.325625 0.083776 +O 9.508355 -0.486473 0.411914 +C 9.467940 -0.798891 1.796776 +O 3.278704 -3.883056 -0.251863 +O -3.372403 -2.172888 0.641126 +H -13.924119 1.158058 0.968993 +H -13.656619 1.755080 2.640835 +H -13.716842 2.895028 1.280351 +H -12.007331 -0.259531 1.172601 +H -11.734048 0.330738 2.829981 +H -9.580889 -0.486126 1.978818 +H -9.523156 1.275079 2.127546 +H -9.685008 -1.444328 -0.130932 +H -11.002583 -0.444532 -0.818925 +H -9.665088 -1.078158 -2.675726 +H -9.214430 0.612170 -2.376485 +H -7.285189 0.778946 -0.674391 +H -6.835513 0.872579 -2.378263 +H -5.206107 -0.983773 -2.058570 +H -5.630379 -1.118929 -0.369326 +H -4.022633 2.121745 0.285337 +H -5.675346 1.580669 0.516670 +H -4.309917 0.909292 2.447435 +H -4.825741 -0.542550 1.597972 +H -1.531530 -3.652739 -0.076676 +H 0.838222 -4.273331 -0.367408 +H 0.345008 2.387312 2.313509 +H 2.714530 1.752516 2.059522 +H 5.519170 -3.254596 0.615720 +H 6.021651 -1.617178 1.020719 +H 5.142088 -2.591859 -1.763454 +H 6.812642 -2.331713 -1.275799 +H 7.654846 -0.238830 -1.346786 +H 6.645041 0.282300 0.018833 +H 5.513567 1.938032 -1.552512 +H 7.165385 2.334467 -1.107453 +H 8.220479 1.533343 -4.531453 +H 8.353186 0.301124 -3.287838 +H 8.936312 3.276191 -2.758417 +H 10.195273 2.207115 -3.402989 +H 11.501162 1.171539 -1.707243 +H 10.229913 -0.053882 -2.008579 +H 10.677171 1.193950 0.751431 +H 11.546014 -0.279882 0.213337 +H 10.369181 -1.345667 2.093750 +H 9.360790 0.111208 2.393151 +H 8.598290 -1.434641 1.978244 diff --git a/structures_3d/RHMPLDJJXGPMEX-UHFFFAOYSA-N.pdb b/structures_3d/RHMPLDJJXGPMEX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6b8c9c499ad0ac4ac0640a7cb092d386d3a4da91 --- /dev/null +++ b/structures_3d/RHMPLDJJXGPMEX-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 0.228 1.167 -0.649 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.094 1.123 -0.209 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.546 0.006 0.486 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.699 -1.067 0.749 1.00 0.00 C +HETATM 5 C5 UNL 1 0.625 -1.026 0.309 1.00 0.00 C +HETATM 6 C6 UNL 1 1.076 0.094 -0.387 1.00 0.00 C +HETATM 7 O1 UNL 1 2.361 0.180 -0.836 1.00 0.00 O +HETATM 8 F1 UNL 1 -2.815 -0.038 0.910 1.00 0.00 F +HETATM 9 H1 UNL 1 0.597 2.032 -1.193 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.771 1.949 -0.402 1.00 0.00 H +HETATM 11 H3 UNL 1 -1.077 -1.926 1.293 1.00 0.00 H +HETATM 12 H4 UNL 1 1.281 -1.865 0.515 1.00 0.00 H +HETATM 13 H5 UNL 1 2.834 -0.631 -0.586 1.00 0.00 H +CONECT 1 2 2 6 9 +CONECT 2 3 10 +CONECT 3 4 4 8 +CONECT 4 5 11 +CONECT 5 6 6 12 +CONECT 6 7 +CONECT 7 13 +END diff --git a/structures_3d/RHMPLDJJXGPMEX-UHFFFAOYSA-N.sdf b/structures_3d/RHMPLDJJXGPMEX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3824dc7738f4043937747f769649ff7d871b329f --- /dev/null +++ b/structures_3d/RHMPLDJJXGPMEX-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 0.2282 1.1674 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0940 1.1234 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5456 0.0064 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6991 -1.0672 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6248 -1.0255 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0763 0.0942 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3606 0.1796 -0.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8154 -0.0380 0.9104 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5969 2.0324 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7710 1.9488 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0774 -1.9265 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2813 -1.8646 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8344 -0.6306 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 3 8 1 0 + 6 1 1 0 + 1 9 1 0 + 2 10 1 0 + 4 11 1 0 + 5 12 1 0 + 7 13 1 0 +M END diff --git a/structures_3d/RHMPLDJJXGPMEX-UHFFFAOYSA-N.xyz b/structures_3d/RHMPLDJJXGPMEX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..12cc2f838c70a1752aa0ad1ee426d38573b34cf3 --- /dev/null +++ b/structures_3d/RHMPLDJJXGPMEX-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C 0.228240 1.167444 -0.649050 +C -1.094039 1.123422 -0.208524 +C -1.545618 0.006366 0.486367 +C -0.699100 -1.067162 0.748634 +C 0.624832 -1.025522 0.308760 +C 1.076284 0.094234 -0.387423 +O 2.360605 0.179581 -0.836343 +F -2.815372 -0.037957 0.910405 +H 0.596852 2.032445 -1.193138 +H -1.771042 1.948838 -0.401901 +H -1.077385 -1.926457 1.292968 +H 1.281339 -1.864636 0.515394 +H 2.834404 -0.630596 -0.586148 diff --git a/structures_3d/RIIWUGSYXOBDMC-UHFFFAOYSA-N.pdb b/structures_3d/RIIWUGSYXOBDMC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e78b42e476dc243148f8eb391b2d4ee1672436ec --- /dev/null +++ b/structures_3d/RIIWUGSYXOBDMC-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 C1 UNL 1 1.548 -0.747 1.126 1.00 0.00 C +HETATM 2 C2 UNL 1 1.275 0.579 1.459 1.00 0.00 C +HETATM 3 C3 UNL 1 0.211 1.248 0.852 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.602 0.586 -0.074 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.273 -0.727 -0.470 1.00 0.00 C +HETATM 6 C6 UNL 1 0.770 -1.401 0.169 1.00 0.00 C +HETATM 7 N1 UNL 1 -1.118 -1.416 -1.362 1.00 0.00 N +HETATM 8 N2 UNL 1 -1.586 1.305 -0.801 1.00 0.00 N +HETATM 9 H1 UNL 1 2.364 -1.274 1.612 1.00 0.00 H +HETATM 10 H2 UNL 1 1.890 1.091 2.195 1.00 0.00 H +HETATM 11 H3 UNL 1 0.019 2.284 1.113 1.00 0.00 H +HETATM 12 H4 UNL 1 0.977 -2.440 -0.071 1.00 0.00 H +HETATM 13 H5 UNL 1 -0.638 -2.070 -1.967 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.725 -0.757 -1.847 1.00 0.00 H +HETATM 15 H7 UNL 1 -1.177 1.643 -1.670 1.00 0.00 H +HETATM 16 H8 UNL 1 -1.935 2.094 -0.264 1.00 0.00 H +CONECT 1 2 2 6 9 +CONECT 2 3 10 +CONECT 3 4 4 11 +CONECT 4 5 8 +CONECT 5 6 6 7 +CONECT 6 12 +CONECT 7 13 14 +CONECT 8 15 16 +END diff --git a/structures_3d/RIIWUGSYXOBDMC-UHFFFAOYSA-N.sdf b/structures_3d/RIIWUGSYXOBDMC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..afc073d7d7c0a1cf59c9eb8f49b66c66a0863028 --- /dev/null +++ b/structures_3d/RIIWUGSYXOBDMC-UHFFFAOYSA-N.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.5477 -0.7470 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2750 0.5786 1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2111 1.2481 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6016 0.5864 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2732 -0.7273 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7696 -1.4008 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1181 -1.4155 -1.3615 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5858 1.3050 -0.8012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3639 -1.2744 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8896 1.0908 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0195 2.2845 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9768 -2.4395 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6381 -2.0696 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7245 -0.7566 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1769 1.6435 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9347 2.0939 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 1 0 + 6 1 1 0 + 1 9 1 0 + 2 10 1 0 + 3 11 1 0 + 6 12 1 0 + 7 13 1 0 + 7 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END diff --git a/structures_3d/RIIWUGSYXOBDMC-UHFFFAOYSA-N.xyz b/structures_3d/RIIWUGSYXOBDMC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e83d0ab19d10e078b336f4af170ccddb11217e76 --- /dev/null +++ b/structures_3d/RIIWUGSYXOBDMC-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C 1.547724 -0.746993 1.125551 +C 1.274966 0.578641 1.459256 +C 0.211051 1.248147 0.851588 +C -0.601615 0.586351 -0.073878 +C -0.273236 -0.727330 -0.470305 +C 0.769626 -1.400839 0.168946 +N -1.118115 -1.415514 -1.361515 +N -1.585783 1.304981 -0.801227 +H 2.363857 -1.274402 1.612167 +H 1.889551 1.090803 2.194901 +H 0.019466 2.284497 1.113094 +H 0.976778 -2.439550 -0.071076 +H -0.638066 -2.069594 -1.966511 +H -1.724539 -0.756597 -1.847499 +H -1.176948 1.643467 -1.669880 +H -1.934718 2.093929 -0.263612 diff --git a/structures_3d/RJKFOVLPORLFTN-LEKSSAKUSA-N.pdb b/structures_3d/RJKFOVLPORLFTN-LEKSSAKUSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c45aa2de68687526bf832d394f469da438bc299d --- /dev/null +++ b/structures_3d/RJKFOVLPORLFTN-LEKSSAKUSA-N.pdb @@ -0,0 +1,75 @@ +HETATM 1 C1 UNL 1 4.104 -1.608 1.075 1.00 0.00 C +HETATM 2 C2 UNL 1 4.128 -0.681 -0.114 1.00 0.00 C +HETATM 3 O1 UNL 1 5.198 -0.272 -0.563 1.00 0.00 O +HETATM 4 C3 UNL 1 2.776 -0.259 -0.692 1.00 0.00 C +HETATM 5 C4 UNL 1 2.874 0.264 -2.133 1.00 0.00 C +HETATM 6 C5 UNL 1 1.878 1.413 -2.266 1.00 0.00 C +HETATM 7 C6 UNL 1 1.095 1.480 -0.952 1.00 0.00 C +HETATM 8 C7 UNL 1 2.041 0.851 0.103 1.00 0.00 C +HETATM 9 C8 UNL 1 1.257 0.293 1.309 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.034 1.071 1.557 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.038 0.961 0.384 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.332 0.879 -1.007 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.466 -0.506 -1.637 1.00 0.00 C +HETATM 14 C13 UNL 1 -1.938 -0.864 -1.852 1.00 0.00 C +HETATM 15 C14 UNL 1 -2.849 -0.488 -0.706 1.00 0.00 C +HETATM 16 C15 UNL 1 -4.180 -0.551 -0.895 1.00 0.00 C +HETATM 17 C16 UNL 1 -5.142 -0.326 0.209 1.00 0.00 C +HETATM 18 O2 UNL 1 -6.348 -0.378 -0.022 1.00 0.00 O +HETATM 19 C17 UNL 1 -4.596 -0.128 1.598 1.00 0.00 C +HETATM 20 C18 UNL 1 -3.260 0.600 1.542 1.00 0.00 C +HETATM 21 C19 UNL 1 -2.203 -0.090 0.620 1.00 0.00 C +HETATM 22 C20 UNL 1 -1.741 -1.395 1.315 1.00 0.00 C +HETATM 23 C21 UNL 1 3.027 1.940 0.598 1.00 0.00 C +HETATM 24 H1 UNL 1 5.094 -2.054 1.209 1.00 0.00 H +HETATM 25 H2 UNL 1 3.387 -2.415 0.906 1.00 0.00 H +HETATM 26 H3 UNL 1 3.840 -1.051 1.975 1.00 0.00 H +HETATM 27 H4 UNL 1 2.170 -1.172 -0.730 1.00 0.00 H +HETATM 28 H5 UNL 1 3.877 0.612 -2.402 1.00 0.00 H +HETATM 29 H6 UNL 1 2.627 -0.539 -2.838 1.00 0.00 H +HETATM 30 H7 UNL 1 2.437 2.348 -2.404 1.00 0.00 H +HETATM 31 H8 UNL 1 1.238 1.308 -3.147 1.00 0.00 H +HETATM 32 H9 UNL 1 0.947 2.545 -0.716 1.00 0.00 H +HETATM 33 H10 UNL 1 1.872 0.329 2.216 1.00 0.00 H +HETATM 34 H11 UNL 1 1.018 -0.764 1.160 1.00 0.00 H +HETATM 35 H12 UNL 1 0.219 2.130 1.701 1.00 0.00 H +HETATM 36 H13 UNL 1 -0.486 0.761 2.504 1.00 0.00 H +HETATM 37 H14 UNL 1 -1.526 1.948 0.361 1.00 0.00 H +HETATM 38 H15 UNL 1 -0.895 1.551 -1.675 1.00 0.00 H +HETATM 39 H16 UNL 1 0.011 -1.268 -1.017 1.00 0.00 H +HETATM 40 H17 UNL 1 0.034 -0.552 -2.610 1.00 0.00 H +HETATM 41 H18 UNL 1 -2.010 -1.943 -2.037 1.00 0.00 H +HETATM 42 H19 UNL 1 -2.285 -0.358 -2.763 1.00 0.00 H +HETATM 43 H20 UNL 1 -4.623 -0.829 -1.846 1.00 0.00 H +HETATM 44 H21 UNL 1 -4.510 -1.103 2.087 1.00 0.00 H +HETATM 45 H22 UNL 1 -5.309 0.477 2.168 1.00 0.00 H +HETATM 46 H23 UNL 1 -2.868 0.712 2.560 1.00 0.00 H +HETATM 47 H24 UNL 1 -3.460 1.617 1.177 1.00 0.00 H +HETATM 48 H25 UNL 1 -0.921 -1.887 0.789 1.00 0.00 H +HETATM 49 H26 UNL 1 -2.553 -2.130 1.367 1.00 0.00 H +HETATM 50 H27 UNL 1 -1.415 -1.219 2.344 1.00 0.00 H +HETATM 51 H28 UNL 1 3.710 1.548 1.359 1.00 0.00 H +HETATM 52 H29 UNL 1 3.636 2.342 -0.218 1.00 0.00 H +HETATM 53 H30 UNL 1 2.490 2.780 1.051 1.00 0.00 H +CONECT 1 2 24 25 26 +CONECT 2 3 3 4 +CONECT 4 5 8 27 +CONECT 5 6 28 29 +CONECT 6 7 30 31 +CONECT 7 8 12 32 +CONECT 8 9 23 +CONECT 9 10 33 34 +CONECT 10 11 35 36 +CONECT 11 12 21 37 +CONECT 12 13 38 +CONECT 13 14 39 40 +CONECT 14 15 41 42 +CONECT 15 16 16 21 +CONECT 16 17 43 +CONECT 17 18 18 19 +CONECT 19 20 44 45 +CONECT 20 21 46 47 +CONECT 21 22 +CONECT 22 48 49 50 +CONECT 23 51 52 53 +END diff --git a/structures_3d/RJKFOVLPORLFTN-LEKSSAKUSA-N.sdf b/structures_3d/RJKFOVLPORLFTN-LEKSSAKUSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..75e205658965b883ed77045b64b157b836dc6e9c --- /dev/null +++ b/structures_3d/RJKFOVLPORLFTN-LEKSSAKUSA-N.sdf @@ -0,0 +1,114 @@ + + RDKit 3D + + 53 56 0 0 0 0 0 0 0 0999 V2000 + 4.1041 -1.6079 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1276 -0.6815 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1982 -0.2719 -0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7758 -0.2589 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8744 0.2637 -2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8783 1.4133 -2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0953 1.4804 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0414 0.8513 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2567 0.2931 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0343 1.0714 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0378 0.9606 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3318 0.8794 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4665 -0.5064 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9375 -0.8641 -1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8485 -0.4877 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1796 -0.5511 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1420 -0.3264 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3476 -0.3778 -0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5955 -0.1279 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2598 0.5998 1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2026 -0.0897 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7414 -1.3949 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0265 1.9395 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0939 -2.0537 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3873 -2.4153 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8396 -1.0506 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1703 -1.1719 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8773 0.6118 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6268 -0.5386 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4370 2.3478 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2379 1.3084 -3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9467 2.5451 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8719 0.3292 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0179 -0.7644 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2192 2.1302 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4858 0.7608 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5256 1.9481 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8949 1.5507 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0106 -1.2683 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0337 -0.5523 -2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0098 -1.9431 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2849 -0.3584 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6229 -0.8286 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5100 -1.1029 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3094 0.4773 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8679 0.7118 2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4599 1.6172 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9206 -1.8869 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5533 -2.1303 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4148 -1.2194 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7105 1.5482 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6361 2.3421 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4896 2.7801 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 8 23 1 0 + 8 4 1 0 + 12 7 1 0 + 21 11 1 0 + 21 15 1 0 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 4 27 1 0 + 5 28 1 0 + 5 29 1 0 + 6 30 1 0 + 6 31 1 0 + 7 32 1 0 + 9 33 1 0 + 9 34 1 0 + 10 35 1 0 + 10 36 1 0 + 11 37 1 0 + 12 38 1 0 + 13 39 1 0 + 13 40 1 0 + 14 41 1 0 + 14 42 1 0 + 16 43 1 0 + 19 44 1 0 + 19 45 1 0 + 20 46 1 0 + 20 47 1 0 + 22 48 1 0 + 22 49 1 0 + 22 50 1 0 + 23 51 1 0 + 23 52 1 0 + 23 53 1 0 +M END diff --git a/structures_3d/RJKFOVLPORLFTN-LEKSSAKUSA-N.xyz b/structures_3d/RJKFOVLPORLFTN-LEKSSAKUSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4bb2da6548d877255639a99c91aca58f877d8e6f --- /dev/null +++ b/structures_3d/RJKFOVLPORLFTN-LEKSSAKUSA-N.xyz @@ -0,0 +1,55 @@ +53 + +C 4.104055 -1.607949 1.075063 +C 4.127594 -0.681467 -0.114430 +O 5.198198 -0.271913 -0.562982 +C 2.775750 -0.258879 -0.691696 +C 2.874442 0.263748 -2.133351 +C 1.878267 1.413276 -2.265627 +C 1.095281 1.480448 -0.951556 +C 2.041446 0.851269 0.103010 +C 1.256670 0.293072 1.308552 +C -0.034262 1.071351 1.556505 +C -1.037785 0.960600 0.383504 +C -0.331762 0.879367 -1.006814 +C -0.466474 -0.506416 -1.637019 +C -1.937539 -0.864140 -1.852162 +C -2.848501 -0.487728 -0.706456 +C -4.179568 -0.551122 -0.895055 +C -5.142022 -0.326383 0.208753 +O -6.347607 -0.377781 -0.021790 +C -4.595529 -0.127856 1.598330 +C -3.259822 0.599817 1.542019 +C -2.202571 -0.089709 0.620377 +C -1.741355 -1.394897 1.314540 +C 3.026541 1.939529 0.597745 +H 5.093898 -2.053702 1.208839 +H 3.387313 -2.415325 0.905783 +H 3.839645 -1.050554 1.975352 +H 2.170259 -1.171920 -0.730346 +H 3.877299 0.611820 -2.402204 +H 2.626751 -0.538582 -2.838358 +H 2.437025 2.347773 -2.403793 +H 1.237852 1.308427 -3.146824 +H 0.946731 2.545068 -0.716341 +H 1.871919 0.329208 2.215646 +H 1.017885 -0.764364 1.159864 +H 0.219236 2.130195 1.701387 +H -0.485841 0.760777 2.503522 +H -1.525639 1.948102 0.360951 +H -0.894892 1.550698 -1.675390 +H 0.010569 -1.268277 -1.016986 +H 0.033740 -0.552325 -2.609940 +H -2.009791 -1.943108 -2.036886 +H -2.284863 -0.358361 -2.763008 +H -4.622891 -0.828642 -1.845652 +H -4.510049 -1.102927 2.087324 +H -5.309356 0.477287 2.168220 +H -2.867859 0.711751 2.560204 +H -3.459928 1.617195 1.177261 +H -0.920570 -1.886864 0.788631 +H -2.553277 -2.130323 1.367154 +H -1.414768 -1.219381 2.344381 +H 3.710484 1.548152 1.358583 +H 3.636090 2.342077 -0.218296 +H 2.489581 2.780136 1.051460 diff --git a/structures_3d/RJOJUSXNYCILHH-UHFFFAOYSA-N.pdb b/structures_3d/RJOJUSXNYCILHH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..71962c4d0e2d469dec08131ef8b89ab7c779aea5 --- /dev/null +++ b/structures_3d/RJOJUSXNYCILHH-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 GD1 UNL 1 0.000 0.000 0.000 1.00 0.00 GD3+ +END diff --git a/structures_3d/RJOJUSXNYCILHH-UHFFFAOYSA-N.sdf b/structures_3d/RJOJUSXNYCILHH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1063063b34d0675065ea0009f8796cff27c62460 --- /dev/null +++ b/structures_3d/RJOJUSXNYCILHH-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Gd 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 3 +M END diff --git a/structures_3d/RJOJUSXNYCILHH-UHFFFAOYSA-N.xyz b/structures_3d/RJOJUSXNYCILHH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1a0d0f910d4d3c514f584bbb8c748dadab8f956b --- /dev/null +++ b/structures_3d/RJOJUSXNYCILHH-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Gd 0.000000 0.000000 0.000000 diff --git a/structures_3d/RJRUDUAQWSPLTL-UHFFFAOYSA-L.pdb b/structures_3d/RJRUDUAQWSPLTL-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b8c134ab549cf533bde044f0f4532b38b10daf46 --- /dev/null +++ b/structures_3d/RJRUDUAQWSPLTL-UHFFFAOYSA-L.pdb @@ -0,0 +1,95 @@ +HETATM 1 C1 UNL 1 -7.731 0.206 -1.457 1.00 0.00 C +HETATM 2 O1 UNL 1 -6.633 0.668 -2.187 1.00 0.00 O +HETATM 3 P1 UNL 1 -5.276 0.763 -1.220 1.00 0.00 P +HETATM 4 O2 UNL 1 -4.894 2.410 -1.038 1.00 0.00 O +HETATM 5 C2 UNL 1 -5.904 3.122 -0.416 1.00 0.00 C +HETATM 6 O3 UNL 1 -5.510 0.229 0.171 1.00 0.00 O +HETATM 7 C3 UNL 1 -3.867 -0.002 -2.038 1.00 0.00 C +HETATM 8 C4 UNL 1 -3.080 -0.864 -1.108 1.00 0.00 C +HETATM 9 C5 UNL 1 -3.415 -2.193 -0.987 1.00 0.00 C +HETATM 10 C6 UNL 1 -2.662 -2.951 -0.117 1.00 0.00 C +HETATM 11 C7 UNL 1 -1.624 -2.414 0.600 1.00 0.00 C +HETATM 12 C8 UNL 1 -1.262 -1.061 0.495 1.00 0.00 C +HETATM 13 C9 UNL 1 -2.019 -0.321 -0.373 1.00 0.00 C +HETATM 14 N1 UNL 1 -0.187 -0.599 1.269 1.00 0.00 N +HETATM 15 C10 UNL 1 0.351 0.710 1.307 1.00 0.00 C +HETATM 16 C11 UNL 1 1.484 0.971 2.198 1.00 0.00 C +HETATM 17 C12 UNL 1 2.036 2.344 1.978 1.00 0.00 C +HETATM 18 C13 UNL 1 2.576 2.473 0.587 1.00 0.00 C +HETATM 19 N2 UNL 1 3.628 1.454 0.468 1.00 0.00 N +HETATM 20 C14 UNL 1 4.245 1.455 -0.829 1.00 0.00 C +HETATM 21 C15 UNL 1 5.292 0.373 -0.800 1.00 0.00 C +HETATM 22 C16 UNL 1 6.464 0.674 -0.116 1.00 0.00 C +HETATM 23 C17 UNL 1 7.472 -0.283 -0.050 1.00 0.00 C +HETATM 24 C18 UNL 1 7.267 -1.495 -0.669 1.00 0.00 C +HETATM 25 C19 UNL 1 6.099 -1.786 -1.346 1.00 0.00 C +HETATM 26 C20 UNL 1 5.079 -0.834 -1.420 1.00 0.00 C +HETATM 27 B1 UNL 1 6.687 2.054 0.581 1.00 0.00 B +HETATM 28 O4 UNL 1 7.028 3.174 -0.306 1.00 0.00 O +HETATM 29 O5 UNL 1 5.860 2.427 1.750 1.00 0.00 O +HETATM 30 O6 UNL 1 -0.158 1.591 0.581 1.00 0.00 O +HETATM 31 C21 UNL 1 -3.000 -4.387 0.033 1.00 0.00 C +HETATM 32 P2 UNL 1 -4.188 -4.737 1.316 1.00 0.00 P +HETATM 33 O7 UNL 1 -5.729 -4.348 0.802 1.00 0.00 O1- +HETATM 34 O8 UNL 1 -4.126 -6.421 1.616 1.00 0.00 O1- +HETATM 35 O9 UNL 1 -3.815 -4.072 2.618 1.00 0.00 O +HETATM 36 H1 UNL 1 -8.598 0.889 -1.624 1.00 0.00 H +HETATM 37 H2 UNL 1 -7.458 0.225 -0.395 1.00 0.00 H +HETATM 38 H3 UNL 1 -8.002 -0.788 -1.831 1.00 0.00 H +HETATM 39 H4 UNL 1 -6.201 2.541 0.482 1.00 0.00 H +HETATM 40 H5 UNL 1 -6.716 3.254 -1.135 1.00 0.00 H +HETATM 41 H6 UNL 1 -5.465 4.079 -0.054 1.00 0.00 H +HETATM 42 H7 UNL 1 -4.258 -0.664 -2.842 1.00 0.00 H +HETATM 43 H8 UNL 1 -3.195 0.731 -2.507 1.00 0.00 H +HETATM 44 H9 UNL 1 -4.231 -2.558 -1.569 1.00 0.00 H +HETATM 45 H10 UNL 1 -1.086 -3.090 1.264 1.00 0.00 H +HETATM 46 H11 UNL 1 -1.838 0.722 -0.537 1.00 0.00 H +HETATM 47 H12 UNL 1 0.282 -1.303 1.902 1.00 0.00 H +HETATM 48 H13 UNL 1 2.241 0.174 1.991 1.00 0.00 H +HETATM 49 H14 UNL 1 1.169 0.837 3.263 1.00 0.00 H +HETATM 50 H15 UNL 1 2.854 2.490 2.720 1.00 0.00 H +HETATM 51 H16 UNL 1 1.242 3.128 2.161 1.00 0.00 H +HETATM 52 H17 UNL 1 3.023 3.491 0.473 1.00 0.00 H +HETATM 53 H18 UNL 1 1.790 2.351 -0.149 1.00 0.00 H +HETATM 54 H19 UNL 1 4.279 1.588 1.266 1.00 0.00 H +HETATM 55 H20 UNL 1 4.717 2.413 -1.067 1.00 0.00 H +HETATM 56 H21 UNL 1 3.472 1.203 -1.572 1.00 0.00 H +HETATM 57 H22 UNL 1 8.387 -0.038 0.488 1.00 0.00 H +HETATM 58 H23 UNL 1 8.070 -2.227 -0.603 1.00 0.00 H +HETATM 59 H24 UNL 1 6.021 -2.754 -1.799 1.00 0.00 H +HETATM 60 H25 UNL 1 4.174 -1.055 -1.943 1.00 0.00 H +HETATM 61 H26 UNL 1 7.800 2.891 -0.881 1.00 0.00 H +HETATM 62 H27 UNL 1 6.448 2.861 2.412 1.00 0.00 H +HETATM 63 H28 UNL 1 -3.350 -4.783 -0.937 1.00 0.00 H +HETATM 64 H29 UNL 1 -2.059 -4.939 0.248 1.00 0.00 H +CONECT 1 2 36 37 38 +CONECT 2 3 +CONECT 3 4 6 6 7 +CONECT 4 5 +CONECT 5 39 40 41 +CONECT 7 8 42 43 +CONECT 8 9 13 13 +CONECT 9 10 10 44 +CONECT 10 11 31 +CONECT 11 12 12 45 +CONECT 12 13 14 +CONECT 13 46 +CONECT 14 15 47 +CONECT 15 16 30 30 +CONECT 16 17 48 49 +CONECT 17 18 50 51 +CONECT 18 19 52 53 +CONECT 19 20 54 +CONECT 20 21 55 56 +CONECT 21 22 26 26 +CONECT 22 23 23 27 +CONECT 23 24 57 +CONECT 24 25 25 58 +CONECT 25 26 59 +CONECT 26 60 +CONECT 27 28 29 +CONECT 28 61 +CONECT 29 62 +CONECT 31 32 63 64 +CONECT 32 33 34 35 35 +END diff --git a/structures_3d/RJRUDUAQWSPLTL-UHFFFAOYSA-L.sdf b/structures_3d/RJRUDUAQWSPLTL-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8cc85d0f4236f694ecf1833c23fb51c513c1e4af --- /dev/null +++ b/structures_3d/RJRUDUAQWSPLTL-UHFFFAOYSA-L.sdf @@ -0,0 +1,135 @@ + + RDKit 3D + + 64 65 0 0 0 0 0 0 0 0999 V2000 + -7.7314 0.2065 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6330 0.6682 -2.1872 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2759 0.7632 -1.2199 P 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8942 2.4096 -1.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9041 3.1221 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5103 0.2286 0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8666 -0.0023 -2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0798 -0.8641 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4151 -2.1928 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6625 -2.9514 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6244 -2.4144 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2624 -1.0613 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0191 -0.3207 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1873 -0.5985 1.2691 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3513 0.7101 1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4840 0.9713 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0364 2.3440 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5762 2.4730 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6278 1.4544 0.4683 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2448 1.4549 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2920 0.3732 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4637 0.6738 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4721 -0.2826 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2667 -1.4953 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0989 -1.7865 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0786 -0.8341 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6873 2.0536 0.5815 B 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0275 3.1737 -0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8605 2.4267 1.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1583 1.5907 0.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0001 -4.3867 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1876 -4.7371 1.3161 P 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7288 -4.3482 0.8015 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1259 -6.4206 1.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8146 -4.0718 2.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5977 0.8887 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4576 0.2247 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0021 -0.7885 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2008 2.5411 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7161 3.2545 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4652 4.0791 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2576 -0.6639 -2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1949 0.7315 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2312 -2.5585 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0856 -3.0897 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8384 0.7224 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2824 -1.3028 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2411 0.1741 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1693 0.8367 3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8539 2.4904 2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2421 3.1278 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0227 3.4909 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7902 2.3510 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2786 1.5882 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7173 2.4129 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4715 1.2029 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3870 -0.0384 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0700 -2.2271 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0213 -2.7538 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1741 -1.0548 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7999 2.8915 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4480 2.8611 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3499 -4.7826 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0587 -4.9386 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 2 0 + 3 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 22 27 1 0 + 27 28 1 0 + 27 29 1 0 + 15 30 2 0 + 10 31 1 0 + 31 32 1 0 + 32 33 1 0 + 32 34 1 0 + 32 35 2 0 + 13 8 2 0 + 26 21 2 0 + 1 36 1 0 + 1 37 1 0 + 1 38 1 0 + 5 39 1 0 + 5 40 1 0 + 5 41 1 0 + 7 42 1 0 + 7 43 1 0 + 9 44 1 0 + 11 45 1 0 + 13 46 1 0 + 14 47 1 0 + 16 48 1 0 + 16 49 1 0 + 17 50 1 0 + 17 51 1 0 + 18 52 1 0 + 18 53 1 0 + 19 54 1 0 + 20 55 1 0 + 20 56 1 0 + 23 57 1 0 + 24 58 1 0 + 25 59 1 0 + 26 60 1 0 + 28 61 1 0 + 29 62 1 0 + 31 63 1 0 + 31 64 1 0 +M CHG 2 33 -1 34 -1 +M END diff --git a/structures_3d/RJRUDUAQWSPLTL-UHFFFAOYSA-L.xyz b/structures_3d/RJRUDUAQWSPLTL-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..18a5dc0c7585bfb701069a9c4abf5dfc034e05ec --- /dev/null +++ b/structures_3d/RJRUDUAQWSPLTL-UHFFFAOYSA-L.xyz @@ -0,0 +1,66 @@ +64 + +C -7.731420 0.206490 -1.456655 +O -6.633027 0.668198 -2.187244 +P -5.275938 0.763154 -1.219899 +O -4.894231 2.409569 -1.038256 +C -5.904072 3.122056 -0.416157 +O -5.510313 0.228619 0.170857 +C -3.866568 -0.002290 -2.037979 +C -3.079842 -0.864140 -1.107952 +C -3.415124 -2.192765 -0.987457 +C -2.662491 -2.951381 -0.117317 +C -1.624424 -2.414402 0.600154 +C -1.262355 -1.061268 0.494778 +C -2.019064 -0.320740 -0.373265 +N -0.187265 -0.598521 1.269096 +C 0.351256 0.710098 1.307167 +C 1.484046 0.971305 2.198102 +C 2.036389 2.344011 1.977625 +C 2.576157 2.473046 0.586813 +N 3.627848 1.454352 0.468331 +C 4.244833 1.454901 -0.829223 +C 5.291953 0.373183 -0.800060 +C 6.463659 0.673812 -0.116338 +C 7.472092 -0.282630 -0.050155 +C 7.266692 -1.495327 -0.668553 +C 6.098945 -1.786464 -1.346342 +C 5.078630 -0.834090 -1.419925 +B 6.687327 2.053565 0.581452 +O 7.027521 3.173717 -0.306093 +O 5.860474 2.426672 1.750475 +O -0.158336 1.590734 0.581319 +C -3.000138 -4.386654 0.033252 +P -4.187646 -4.737102 1.316145 +O -5.728823 -4.348217 0.801528 +O -4.125868 -6.420614 1.615884 +O -3.814634 -4.071772 2.618180 +H -8.597688 0.888652 -1.624348 +H -7.457631 0.224707 -0.394635 +H -8.002118 -0.788461 -1.831496 +H -6.200777 2.541111 0.481535 +H -6.716063 3.254453 -1.135448 +H -5.465214 4.079135 -0.053667 +H -4.257603 -0.663875 -2.842076 +H -3.194881 0.731490 -2.507480 +H -4.231184 -2.558472 -1.568846 +H -1.085619 -3.089676 1.263608 +H -1.838387 0.722405 -0.537495 +H 0.282426 -1.302842 1.901825 +H 2.241072 0.174114 1.990742 +H 1.169264 0.836747 3.262640 +H 2.853932 2.490389 2.719525 +H 1.242133 3.127799 2.161003 +H 3.022708 3.490870 0.473336 +H 1.790219 2.351044 -0.149397 +H 4.278585 1.588154 1.265983 +H 4.717306 2.412905 -1.066845 +H 3.471503 1.202875 -1.572272 +H 8.387042 -0.038372 0.487848 +H 8.070005 -2.227096 -0.603018 +H 6.021305 -2.753836 -1.798722 +H 4.174145 -1.054755 -1.942814 +H 7.799864 2.891462 -0.880779 +H 6.448047 2.861135 2.411876 +H -3.349892 -4.782581 -0.936878 +H -2.058745 -4.938586 0.248081 diff --git a/structures_3d/RKHHSPSTVXRDKW-UHFFFAOYSA-R.pdb b/structures_3d/RKHHSPSTVXRDKW-UHFFFAOYSA-R.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c69f46fa4fb78751a41b1d91d8be12fab5038378 --- /dev/null +++ b/structures_3d/RKHHSPSTVXRDKW-UHFFFAOYSA-R.pdb @@ -0,0 +1,230 @@ +HETATM 1 O1 UNL 1 1.129 -0.525 2.516 1.00 0.00 O +HETATM 2 C1 UNL 1 -0.018 -0.382 2.073 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.092 0.362 2.875 1.00 0.00 C +HETATM 4 N1 UNL 1 -2.460 0.321 2.369 1.00 0.00 N +HETATM 5 C3 UNL 1 -3.509 0.106 3.247 1.00 0.00 C +HETATM 6 O2 UNL 1 -3.357 -0.245 4.415 1.00 0.00 O +HETATM 7 C4 UNL 1 -4.908 0.448 2.714 1.00 0.00 C +HETATM 8 N2 UNL 1 -5.146 -0.026 1.362 1.00 0.00 N +HETATM 9 C5 UNL 1 -4.971 0.769 0.256 1.00 0.00 C +HETATM 10 O3 UNL 1 -4.843 1.990 0.328 1.00 0.00 O +HETATM 11 C6 UNL 1 -5.038 0.015 -1.093 1.00 0.00 C +HETATM 12 N3 UNL 1 -4.982 -1.438 -0.925 1.00 0.00 N +HETATM 13 C7 UNL 1 -3.786 -2.081 -0.705 1.00 0.00 C +HETATM 14 O4 UNL 1 -2.771 -1.471 -0.370 1.00 0.00 O +HETATM 15 C8 UNL 1 -3.814 -3.601 -0.918 1.00 0.00 C +HETATM 16 N4 UNL 1 -4.690 -4.289 0.017 1.00 0.00 N +HETATM 17 C9 UNL 1 -6.057 -4.307 -0.178 1.00 0.00 C +HETATM 18 O5 UNL 1 -6.613 -3.550 -0.979 1.00 0.00 O +HETATM 19 C10 UNL 1 -6.819 -5.298 0.703 1.00 0.00 C +HETATM 20 N5 UNL 1 -7.763 -6.046 -0.099 1.00 0.00 N +HETATM 21 C11 UNL 1 -7.339 -7.158 -0.797 1.00 0.00 C +HETATM 22 O6 UNL 1 -6.193 -7.594 -0.716 1.00 0.00 O +HETATM 23 C12 UNL 1 -8.391 -7.777 -1.678 1.00 0.00 C +HETATM 24 C13 UNL 1 -6.270 0.427 -1.909 1.00 0.00 C +HETATM 25 C14 UNL 1 -7.606 0.308 -1.159 1.00 0.00 C +HETATM 26 C15 UNL 1 -8.069 1.658 -0.643 1.00 0.00 C +HETATM 27 O7 UNL 1 -8.174 2.634 -1.375 1.00 0.00 O +HETATM 28 N6 UNL 1 -8.425 1.694 0.688 1.00 0.00 N +HETATM 29 C16 UNL 1 -8.416 2.939 1.454 1.00 0.00 C +HETATM 30 C17 UNL 1 -8.969 4.228 0.817 1.00 0.00 C +HETATM 31 N7 UNL 1 -10.413 4.111 0.462 1.00 0.00 N1+ +HETATM 32 C18 UNL 1 -11.349 4.120 1.436 1.00 0.00 C +HETATM 33 C19 UNL 1 -12.709 4.051 1.127 1.00 0.00 C +HETATM 34 C20 UNL 1 -13.139 3.982 -0.205 1.00 0.00 C +HETATM 35 C21 UNL 1 -12.141 4.003 -1.187 1.00 0.00 C +HETATM 36 C22 UNL 1 -10.791 4.070 -0.835 1.00 0.00 C +HETATM 37 C23 UNL 1 -14.577 3.882 -0.556 1.00 0.00 C +HETATM 38 C24 UNL 1 -15.032 2.979 -1.526 1.00 0.00 C +HETATM 39 C25 UNL 1 -16.393 2.877 -1.824 1.00 0.00 C +HETATM 40 N8 UNL 1 -17.297 3.640 -1.177 1.00 0.00 N1+ +HETATM 41 C26 UNL 1 -16.897 4.531 -0.246 1.00 0.00 C +HETATM 42 C27 UNL 1 -15.546 4.667 0.078 1.00 0.00 C +HETATM 43 C28 UNL 1 -18.735 3.500 -1.472 1.00 0.00 C +HETATM 44 N9 UNL 1 -0.377 -0.795 0.809 1.00 0.00 N +HETATM 45 C29 UNL 1 0.466 -1.699 0.039 1.00 0.00 C +HETATM 46 C30 UNL 1 1.684 -1.052 -0.645 1.00 0.00 C +HETATM 47 O8 UNL 1 1.862 -1.122 -1.859 1.00 0.00 O +HETATM 48 N10 UNL 1 2.572 -0.453 0.216 1.00 0.00 N +HETATM 49 C31 UNL 1 3.906 -0.045 -0.179 1.00 0.00 C +HETATM 50 C32 UNL 1 4.875 -0.414 0.952 1.00 0.00 C +HETATM 51 O9 UNL 1 4.734 -1.423 1.641 1.00 0.00 O +HETATM 52 N11 UNL 1 5.905 0.482 1.167 1.00 0.00 N +HETATM 53 C33 UNL 1 6.694 0.415 2.401 1.00 0.00 C +HETATM 54 C34 UNL 1 6.145 1.331 3.525 1.00 0.00 C +HETATM 55 O10 UNL 1 6.733 1.476 4.599 1.00 0.00 O +HETATM 56 N12 UNL 1 4.957 1.966 3.256 1.00 0.00 N +HETATM 57 C35 UNL 1 4.272 2.816 4.231 1.00 0.00 C +HETATM 58 C36 UNL 1 4.438 4.284 3.841 1.00 0.00 C +HETATM 59 O11 UNL 1 3.495 5.076 3.826 1.00 0.00 O +HETATM 60 N13 UNL 1 5.724 4.663 3.539 1.00 0.00 N +HETATM 61 C37 UNL 1 6.045 5.981 3.003 1.00 0.00 C +HETATM 62 C38 UNL 1 5.818 6.030 1.491 1.00 0.00 C +HETATM 63 O12 UNL 1 6.555 6.639 0.721 1.00 0.00 O +HETATM 64 N14 UNL 1 4.710 5.383 1.003 1.00 0.00 N +HETATM 65 C39 UNL 1 8.176 0.737 2.159 1.00 0.00 C +HETATM 66 C40 UNL 1 8.921 -0.381 1.425 1.00 0.00 C +HETATM 67 C41 UNL 1 8.833 -0.293 -0.084 1.00 0.00 C +HETATM 68 O13 UNL 1 8.487 0.712 -0.699 1.00 0.00 O +HETATM 69 N15 UNL 1 9.276 -1.431 -0.736 1.00 0.00 N +HETATM 70 C42 UNL 1 9.239 -1.478 -2.194 1.00 0.00 C +HETATM 71 C43 UNL 1 10.356 -0.648 -2.856 1.00 0.00 C +HETATM 72 N16 UNL 1 11.674 -1.310 -2.632 1.00 0.00 N1+ +HETATM 73 C44 UNL 1 12.159 -2.179 -3.548 1.00 0.00 C +HETATM 74 C45 UNL 1 13.382 -2.830 -3.340 1.00 0.00 C +HETATM 75 C46 UNL 1 14.128 -2.596 -2.181 1.00 0.00 C +HETATM 76 C47 UNL 1 13.602 -1.681 -1.264 1.00 0.00 C +HETATM 77 C48 UNL 1 12.380 -1.041 -1.507 1.00 0.00 C +HETATM 78 C49 UNL 1 15.408 -3.281 -1.938 1.00 0.00 C +HETATM 79 C50 UNL 1 16.516 -3.082 -2.771 1.00 0.00 C +HETATM 80 C51 UNL 1 17.713 -3.761 -2.529 1.00 0.00 C +HETATM 81 N17 UNL 1 17.821 -4.622 -1.494 1.00 0.00 N1+ +HETATM 82 C52 UNL 1 16.777 -4.834 -0.665 1.00 0.00 C +HETATM 83 C53 UNL 1 15.566 -4.168 -0.866 1.00 0.00 C +HETATM 84 C54 UNL 1 19.099 -5.338 -1.285 1.00 0.00 C +HETATM 85 H1 UNL 1 -0.807 1.422 2.900 1.00 0.00 H +HETATM 86 H2 UNL 1 -1.053 -0.027 3.903 1.00 0.00 H +HETATM 87 H3 UNL 1 -2.654 0.840 1.523 1.00 0.00 H +HETATM 88 H4 UNL 1 -5.041 1.532 2.772 1.00 0.00 H +HETATM 89 H5 UNL 1 -5.645 -0.039 3.359 1.00 0.00 H +HETATM 90 H6 UNL 1 -5.079 -1.028 1.205 1.00 0.00 H +HETATM 91 H7 UNL 1 -4.138 0.304 -1.651 1.00 0.00 H +HETATM 92 H8 UNL 1 -5.728 -2.015 -1.316 1.00 0.00 H +HETATM 93 H9 UNL 1 -2.803 -3.989 -0.785 1.00 0.00 H +HETATM 94 H10 UNL 1 -4.131 -3.806 -1.945 1.00 0.00 H +HETATM 95 H11 UNL 1 -4.301 -5.142 0.414 1.00 0.00 H +HETATM 96 H12 UNL 1 -6.134 -5.982 1.213 1.00 0.00 H +HETATM 97 H13 UNL 1 -7.376 -4.733 1.457 1.00 0.00 H +HETATM 98 H14 UNL 1 -8.584 -5.559 -0.428 1.00 0.00 H +HETATM 99 H15 UNL 1 -9.345 -7.239 -1.611 1.00 0.00 H +HETATM 100 H16 UNL 1 -8.548 -8.813 -1.368 1.00 0.00 H +HETATM 101 H17 UNL 1 -8.046 -7.754 -2.716 1.00 0.00 H +HETATM 102 H18 UNL 1 -6.320 -0.209 -2.803 1.00 0.00 H +HETATM 103 H19 UNL 1 -6.126 1.454 -2.271 1.00 0.00 H +HETATM 104 H20 UNL 1 -8.375 -0.047 -1.846 1.00 0.00 H +HETATM 105 H21 UNL 1 -7.554 -0.434 -0.358 1.00 0.00 H +HETATM 106 H22 UNL 1 -8.170 0.867 1.223 1.00 0.00 H +HETATM 107 H23 UNL 1 -8.967 2.719 2.370 1.00 0.00 H +HETATM 108 H24 UNL 1 -7.373 3.119 1.738 1.00 0.00 H +HETATM 109 H25 UNL 1 -8.410 4.546 -0.065 1.00 0.00 H +HETATM 110 H26 UNL 1 -8.904 5.051 1.540 1.00 0.00 H +HETATM 111 H27 UNL 1 -11.004 4.184 2.464 1.00 0.00 H +HETATM 112 H28 UNL 1 -13.425 4.045 1.949 1.00 0.00 H +HETATM 113 H29 UNL 1 -12.398 3.981 -2.247 1.00 0.00 H +HETATM 114 H30 UNL 1 -10.013 4.110 -1.595 1.00 0.00 H +HETATM 115 H31 UNL 1 -14.336 2.327 -2.055 1.00 0.00 H +HETATM 116 H32 UNL 1 -16.760 2.175 -2.570 1.00 0.00 H +HETATM 117 H33 UNL 1 -17.667 5.131 0.234 1.00 0.00 H +HETATM 118 H34 UNL 1 -15.267 5.409 0.826 1.00 0.00 H +HETATM 119 H35 UNL 1 -19.238 3.219 -0.543 1.00 0.00 H +HETATM 120 H36 UNL 1 -19.099 4.464 -1.840 1.00 0.00 H +HETATM 121 H37 UNL 1 -18.892 2.726 -2.227 1.00 0.00 H +HETATM 122 H38 UNL 1 -1.377 -0.864 0.613 1.00 0.00 H +HETATM 123 H39 UNL 1 -0.162 -2.141 -0.739 1.00 0.00 H +HETATM 124 H40 UNL 1 0.820 -2.509 0.691 1.00 0.00 H +HETATM 125 H41 UNL 1 2.383 -0.571 1.218 1.00 0.00 H +HETATM 126 H42 UNL 1 3.885 1.040 -0.330 1.00 0.00 H +HETATM 127 H43 UNL 1 4.217 -0.549 -1.101 1.00 0.00 H +HETATM 128 H44 UNL 1 5.968 1.322 0.602 1.00 0.00 H +HETATM 129 H45 UNL 1 6.618 -0.597 2.812 1.00 0.00 H +HETATM 130 H46 UNL 1 4.488 1.783 2.382 1.00 0.00 H +HETATM 131 H47 UNL 1 4.648 2.665 5.244 1.00 0.00 H +HETATM 132 H48 UNL 1 3.211 2.567 4.183 1.00 0.00 H +HETATM 133 H49 UNL 1 6.459 3.967 3.602 1.00 0.00 H +HETATM 134 H50 UNL 1 7.106 6.156 3.190 1.00 0.00 H +HETATM 135 H51 UNL 1 5.430 6.753 3.481 1.00 0.00 H +HETATM 136 H52 UNL 1 3.911 5.343 1.633 1.00 0.00 H +HETATM 137 H53 UNL 1 4.490 5.597 0.040 1.00 0.00 H +HETATM 138 H54 UNL 1 8.677 0.869 3.128 1.00 0.00 H +HETATM 139 H55 UNL 1 8.280 1.701 1.642 1.00 0.00 H +HETATM 140 H56 UNL 1 8.578 -1.364 1.765 1.00 0.00 H +HETATM 141 H57 UNL 1 9.989 -0.302 1.674 1.00 0.00 H +HETATM 142 H58 UNL 1 9.232 -2.305 -0.209 1.00 0.00 H +HETATM 143 H59 UNL 1 9.306 -2.531 -2.491 1.00 0.00 H +HETATM 144 H60 UNL 1 8.263 -1.092 -2.519 1.00 0.00 H +HETATM 145 H61 UNL 1 10.201 -0.579 -3.939 1.00 0.00 H +HETATM 146 H62 UNL 1 10.434 0.370 -2.446 1.00 0.00 H +HETATM 147 H63 UNL 1 11.565 -2.359 -4.437 1.00 0.00 H +HETATM 148 H64 UNL 1 13.733 -3.532 -4.095 1.00 0.00 H +HETATM 149 H65 UNL 1 14.142 -1.438 -0.347 1.00 0.00 H +HETATM 150 H66 UNL 1 11.964 -0.318 -0.808 1.00 0.00 H +HETATM 151 H67 UNL 1 16.463 -2.398 -3.614 1.00 0.00 H +HETATM 152 H68 UNL 1 18.589 -3.629 -3.163 1.00 0.00 H +HETATM 153 H69 UNL 1 16.912 -5.536 0.155 1.00 0.00 H +HETATM 154 H70 UNL 1 14.742 -4.369 -0.185 1.00 0.00 H +HETATM 155 H71 UNL 1 19.319 -5.898 -2.199 1.00 0.00 H +HETATM 156 H72 UNL 1 19.009 -6.024 -0.441 1.00 0.00 H +HETATM 157 H73 UNL 1 19.872 -4.593 -1.083 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 44 +CONECT 3 4 85 86 +CONECT 4 5 87 +CONECT 5 6 6 7 +CONECT 7 8 88 89 +CONECT 8 9 90 +CONECT 9 10 10 11 +CONECT 11 12 24 91 +CONECT 12 13 92 +CONECT 13 14 14 15 +CONECT 15 16 93 94 +CONECT 16 17 95 +CONECT 17 18 18 19 +CONECT 19 20 96 97 +CONECT 20 21 98 +CONECT 21 22 22 23 +CONECT 23 99 100 101 +CONECT 24 25 102 103 +CONECT 25 26 104 105 +CONECT 26 27 27 28 +CONECT 28 29 106 +CONECT 29 30 107 108 +CONECT 30 31 109 110 +CONECT 31 32 32 36 +CONECT 32 33 111 +CONECT 33 34 34 112 +CONECT 34 35 37 +CONECT 35 36 36 113 +CONECT 36 114 +CONECT 37 38 38 42 +CONECT 38 39 115 +CONECT 39 40 40 116 +CONECT 40 41 43 +CONECT 41 42 42 117 +CONECT 42 118 +CONECT 43 119 120 121 +CONECT 44 45 122 +CONECT 45 46 123 124 +CONECT 46 47 47 48 +CONECT 48 49 125 +CONECT 49 50 126 127 +CONECT 50 51 51 52 +CONECT 52 53 128 +CONECT 53 54 65 129 +CONECT 54 55 55 56 +CONECT 56 57 130 +CONECT 57 58 131 132 +CONECT 58 59 59 60 +CONECT 60 61 133 +CONECT 61 62 134 135 +CONECT 62 63 63 64 +CONECT 64 136 137 +CONECT 65 66 138 139 +CONECT 66 67 140 141 +CONECT 67 68 68 69 +CONECT 69 70 142 +CONECT 70 71 143 144 +CONECT 71 72 145 146 +CONECT 72 73 73 77 +CONECT 73 74 147 +CONECT 74 75 75 148 +CONECT 75 76 78 +CONECT 76 77 77 149 +CONECT 77 150 +CONECT 78 79 79 83 +CONECT 79 80 151 +CONECT 80 81 81 152 +CONECT 81 82 84 +CONECT 82 83 83 153 +CONECT 83 154 +CONECT 84 155 156 157 +END diff --git a/structures_3d/RKHHSPSTVXRDKW-UHFFFAOYSA-R.sdf b/structures_3d/RKHHSPSTVXRDKW-UHFFFAOYSA-R.sdf new file mode 100644 index 0000000000000000000000000000000000000000..906bde8b63c73aade5d25a287edae37e6d1ae905 --- /dev/null +++ b/structures_3d/RKHHSPSTVXRDKW-UHFFFAOYSA-R.sdf @@ -0,0 +1,323 @@ + + RDKit 3D + +157160 0 0 0 0 0 0 0 0999 V2000 + 1.1286 -0.5246 2.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0181 -0.3818 2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0921 0.3622 2.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4603 0.3208 2.3692 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5087 0.1062 3.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3574 -0.2451 4.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9078 0.4478 2.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1463 -0.0256 1.3625 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9714 0.7690 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8434 1.9899 0.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0376 0.0151 -1.0935 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.9822 -1.4380 -0.9247 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7857 -2.0806 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7714 -1.4709 -0.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8138 -3.6006 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6898 -4.2888 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0570 -4.3073 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6126 -3.5500 -0.9792 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8195 -5.2984 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7631 -6.0460 -0.0991 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3387 -7.1579 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1925 -7.5944 -0.7156 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3906 -7.7770 -1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2702 0.4274 -1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6060 0.3082 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0685 1.6581 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1743 2.6340 -1.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4246 1.6941 0.6877 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4163 2.9392 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9690 4.2280 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4132 4.1110 0.4615 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3492 4.1197 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7086 4.0509 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1387 3.9817 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1412 4.0029 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7911 4.0702 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.5769 3.8816 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.0316 2.9788 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.3929 2.8769 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -17.2972 3.6397 -1.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 + -16.8967 4.5313 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5463 4.6674 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.7354 3.4999 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3767 -0.7951 0.8094 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4656 -1.6992 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6841 -1.0524 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8623 -1.1223 -1.8588 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5721 -0.4534 0.2163 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9057 -0.0449 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8753 -0.4144 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7335 -1.4231 1.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9049 0.4819 1.1675 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6942 0.4155 2.4014 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1450 1.3313 3.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7327 1.4758 4.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9569 1.9661 3.2559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2721 2.8159 4.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4381 4.2844 3.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4951 5.0760 3.8256 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7237 4.6631 3.5386 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0454 5.9809 3.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8179 6.0300 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5553 6.6387 0.7206 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7099 5.3828 1.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1761 0.7368 2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9209 -0.3812 1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8331 -0.2931 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4870 0.7124 -0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2764 -1.4315 -0.7359 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2391 -1.4778 -2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3560 -0.6476 -2.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6738 -1.3101 -2.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1592 -2.1786 -3.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3818 -2.8302 -3.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1278 -2.5964 -2.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6023 -1.6807 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3805 -1.0409 -1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4081 -3.2809 -1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.5157 -3.0821 -2.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.7132 -3.7611 -2.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.8212 -4.6216 -1.4941 N 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7773 -4.8336 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5662 -4.1681 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.0990 -5.3378 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8072 1.4221 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0534 -0.0265 3.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6539 0.8403 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0413 1.5323 2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6454 -0.0394 3.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0795 -1.0282 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1383 0.3036 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7281 -2.0147 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8027 -3.9888 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1311 -3.8064 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3009 -5.1422 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1336 -5.9816 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3758 -4.7331 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5840 -5.5587 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3446 -7.2394 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5480 -8.8134 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0457 -7.7539 -2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3197 -0.2091 -2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1262 1.4536 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3747 -0.0473 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5539 -0.4335 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1704 0.8675 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9669 2.7191 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3733 3.1188 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4099 4.5456 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9045 5.0510 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0035 4.1842 2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.4253 4.0449 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3983 3.9809 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0131 4.1097 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.3365 2.3267 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.7599 2.1752 -2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -17.6673 5.1306 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -15.2673 5.4087 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.2384 3.2192 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -19.0985 4.4641 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -18.8919 2.7261 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3770 -0.8638 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1622 -2.1414 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8200 -2.5086 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3833 -0.5712 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8851 1.0402 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2167 -0.5492 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9676 1.3222 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6175 -0.5975 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4884 1.7829 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6483 2.6646 5.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2115 2.5665 4.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4586 3.9668 3.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1060 6.1562 3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4298 6.7532 3.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9110 5.3430 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4896 5.5975 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6767 0.8689 3.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2798 1.7014 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5784 -1.3636 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9886 -0.3022 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2322 -2.3048 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3065 -2.5311 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2627 -1.0915 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2007 -0.5789 -3.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4342 0.3700 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5646 -2.3587 -4.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7335 -3.5317 -4.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1424 -1.4379 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9636 -0.3184 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4634 -2.3985 -3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5886 -3.6292 -3.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.9123 -5.5364 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7422 -4.3694 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3193 -5.8983 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.0086 -6.0243 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8718 -4.5933 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 11 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 34 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 40 43 1 0 + 2 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 2 0 + 46 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 2 0 + 50 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 2 0 + 54 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 2 0 + 58 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 2 0 + 62 64 1 0 + 53 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 2 0 + 67 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 2 0 + 73 74 1 0 + 74 75 2 0 + 75 76 1 0 + 76 77 2 0 + 75 78 1 0 + 78 79 2 0 + 79 80 1 0 + 80 81 2 0 + 81 82 1 0 + 82 83 2 0 + 81 84 1 0 + 36 31 1 0 + 42 37 1 0 + 77 72 1 0 + 83 78 1 0 + 3 85 1 0 + 3 86 1 0 + 4 87 1 0 + 7 88 1 0 + 7 89 1 0 + 8 90 1 0 + 11 91 1 6 + 12 92 1 0 + 15 93 1 0 + 15 94 1 0 + 16 95 1 0 + 19 96 1 0 + 19 97 1 0 + 20 98 1 0 + 23 99 1 0 + 23100 1 0 + 23101 1 0 + 24102 1 0 + 24103 1 0 + 25104 1 0 + 25105 1 0 + 28106 1 0 + 29107 1 0 + 29108 1 0 + 30109 1 0 + 30110 1 0 + 32111 1 0 + 33112 1 0 + 35113 1 0 + 36114 1 0 + 38115 1 0 + 39116 1 0 + 41117 1 0 + 42118 1 0 + 43119 1 0 + 43120 1 0 + 43121 1 0 + 44122 1 0 + 45123 1 0 + 45124 1 0 + 48125 1 0 + 49126 1 0 + 49127 1 0 + 52128 1 0 + 53129 1 1 + 56130 1 0 + 57131 1 0 + 57132 1 0 + 60133 1 0 + 61134 1 0 + 61135 1 0 + 64136 1 0 + 64137 1 0 + 65138 1 0 + 65139 1 0 + 66140 1 0 + 66141 1 0 + 69142 1 0 + 70143 1 0 + 70144 1 0 + 71145 1 0 + 71146 1 0 + 73147 1 0 + 74148 1 0 + 76149 1 0 + 77150 1 0 + 79151 1 0 + 80152 1 0 + 82153 1 0 + 83154 1 0 + 84155 1 0 + 84156 1 0 + 84157 1 0 +M CHG 4 31 1 40 1 72 1 81 1 +M END diff --git a/structures_3d/RKHHSPSTVXRDKW-UHFFFAOYSA-R.xyz b/structures_3d/RKHHSPSTVXRDKW-UHFFFAOYSA-R.xyz new file mode 100644 index 0000000000000000000000000000000000000000..71ddf70b64cf5cd55c70056825619f6a70834f94 --- /dev/null +++ b/structures_3d/RKHHSPSTVXRDKW-UHFFFAOYSA-R.xyz @@ -0,0 +1,159 @@ +157 + +O 1.128604 -0.524559 2.516201 +C -0.018063 -0.381843 2.072622 +C -1.092113 0.362152 2.874512 +N -2.460292 0.320842 2.369164 +C -3.508699 0.106212 3.247401 +O -3.357428 -0.245114 4.414830 +C -4.907791 0.447786 2.713502 +N -5.146286 -0.025577 1.362461 +C -4.971440 0.769031 0.256041 +O -4.843405 1.989854 0.327557 +C -5.037625 0.015130 -1.093478 +N -4.982225 -1.437992 -0.924718 +C -3.785693 -2.080632 -0.704771 +O -2.771372 -1.470853 -0.370073 +C -3.813842 -3.600619 -0.917914 +N -4.689780 -4.288842 0.017428 +C -6.056968 -4.307259 -0.178423 +O -6.612635 -3.549956 -0.979204 +C -6.819476 -5.298447 0.703258 +N -7.763086 -6.045957 -0.099091 +C -7.338698 -7.157934 -0.796815 +O -6.192533 -7.594390 -0.715608 +C -8.390567 -7.776992 -1.678322 +C -6.270152 0.427383 -1.908765 +C -7.605972 0.308245 -1.158719 +C -8.068510 1.658150 -0.643421 +O -8.174303 2.634020 -1.374862 +N -8.424576 1.694082 0.687676 +C -8.416266 2.939209 1.453693 +C -8.969046 4.228019 0.816842 +N -10.413175 4.111025 0.461511 +C -11.349233 4.119694 1.436217 +C -12.708620 4.050851 1.126501 +C -13.138652 3.981700 -0.204537 +C -12.141245 4.002884 -1.187146 +C -10.791100 4.070236 -0.834538 +C -14.576931 3.881636 -0.556393 +C -15.031551 2.978839 -1.525648 +C -16.392862 2.876945 -1.823608 +N -17.297249 3.639727 -1.176746 +C -16.896711 4.531306 -0.245985 +C -15.546273 4.667378 0.078034 +C -18.735436 3.499888 -1.472275 +N -0.376669 -0.795135 0.809419 +C 0.465635 -1.699161 0.038801 +C 1.684057 -1.052374 -0.645060 +O 1.862251 -1.122338 -1.858818 +N 2.572098 -0.453391 0.216279 +C 3.905672 -0.044860 -0.178810 +C 4.875337 -0.414410 0.952368 +O 4.733542 -1.423149 1.641471 +N 5.904899 0.481892 1.167452 +C 6.694205 0.415459 2.401383 +C 6.145023 1.331314 3.525403 +O 6.732720 1.475770 4.598929 +N 4.956879 1.966081 3.255950 +C 4.272097 2.815867 4.230573 +C 4.438081 4.284373 3.841229 +O 3.495114 5.075986 3.825644 +N 5.723717 4.663083 3.538554 +C 6.045378 5.980900 3.002513 +C 5.817918 6.030026 1.491010 +O 6.555337 6.638742 0.720648 +N 4.709870 5.382807 1.003294 +C 8.176098 0.736819 2.159043 +C 8.920944 -0.381210 1.425412 +C 8.833145 -0.293128 -0.084492 +O 8.486982 0.712403 -0.699281 +N 9.276400 -1.431458 -0.735880 +C 9.239051 -1.477825 -2.193772 +C 10.355994 -0.647646 -2.855969 +N 11.673811 -1.310079 -2.632014 +C 12.159167 -2.178578 -3.548181 +C 13.381752 -2.830249 -3.340341 +C 14.127796 -2.596431 -2.180652 +C 13.602333 -1.680695 -1.263510 +C 12.380469 -1.040908 -1.506714 +C 15.408094 -3.280892 -1.937691 +C 16.515732 -3.082053 -2.771015 +C 17.713176 -3.761075 -2.528604 +N 17.821200 -4.621638 -1.494106 +C 16.777302 -4.833607 -0.664699 +C 15.566174 -4.168132 -0.866397 +C 19.098956 -5.337839 -1.284953 +H -0.807183 1.422073 2.899854 +H -1.053353 -0.026531 3.902557 +H -2.653926 0.840302 1.523151 +H -5.041274 1.532289 2.771712 +H -5.645359 -0.039353 3.359320 +H -5.079456 -1.028175 1.205150 +H -4.138340 0.303555 -1.651049 +H -5.728092 -2.014745 -1.315833 +H -2.802660 -3.988806 -0.784841 +H -4.131121 -3.806401 -1.944703 +H -4.300932 -5.142231 0.414193 +H -6.133614 -5.981626 1.213393 +H -7.375813 -4.733057 1.456768 +H -8.584016 -5.558748 -0.427780 +H -9.344602 -7.239407 -1.611101 +H -8.547976 -8.813445 -1.368457 +H -8.045731 -7.753901 -2.716101 +H -6.319665 -0.209087 -2.803320 +H -6.126218 1.453574 -2.270905 +H -8.374719 -0.047289 -1.846318 +H -7.553941 -0.433507 -0.358324 +H -8.170393 0.867476 1.223151 +H -8.966857 2.719116 2.370066 +H -7.373329 3.118847 1.737904 +H -8.409915 4.545613 -0.065308 +H -8.904451 5.050966 1.540139 +H -11.003507 4.184219 2.464238 +H -13.425274 4.044923 1.948920 +H -12.398309 3.980906 -2.247119 +H -10.013099 4.109682 -1.595296 +H -14.336458 2.326672 -2.055230 +H -16.759885 2.175225 -2.570079 +H -17.667253 5.130585 0.234302 +H -15.267325 5.408702 0.825771 +H -19.238382 3.219171 -0.543071 +H -19.098542 4.464109 -1.839826 +H -18.891855 2.726104 -2.227303 +H -1.376978 -0.863776 0.613388 +H -0.162176 -2.141386 -0.738746 +H 0.819970 -2.508568 0.690738 +H 2.383281 -0.571247 1.217933 +H 3.885053 1.040160 -0.329506 +H 4.216732 -0.549202 -1.101499 +H 5.967595 1.322155 0.602230 +H 6.617539 -0.597480 2.811752 +H 4.488407 1.782922 2.381535 +H 4.648295 2.664556 5.243521 +H 3.211464 2.566504 4.183286 +H 6.458601 3.966840 3.601960 +H 7.105974 6.156249 3.190015 +H 5.429824 6.753204 3.480951 +H 3.911016 5.343019 1.632752 +H 4.489640 5.597475 0.039664 +H 8.676660 0.868922 3.128060 +H 8.279819 1.701402 1.642106 +H 8.578390 -1.363627 1.765110 +H 9.988636 -0.302202 1.673928 +H 9.232197 -2.304795 -0.208893 +H 9.306457 -2.531063 -2.490509 +H 8.262698 -1.091544 -2.519318 +H 10.200741 -0.578942 -3.939060 +H 10.434238 0.370021 -2.446447 +H 11.564602 -2.358708 -4.436985 +H 13.733483 -3.531692 -4.094605 +H 14.142376 -1.437864 -0.346845 +H 11.963595 -0.318409 -0.808446 +H 16.463359 -2.398465 -3.613534 +H 18.588625 -3.629167 -3.163177 +H 16.912304 -5.536351 0.155087 +H 14.742227 -4.369360 -0.185057 +H 19.319348 -5.898314 -2.199489 +H 19.008607 -6.024273 -0.440565 +H 19.871772 -4.593308 -1.082885 diff --git a/structures_3d/RLAWWYSOJDYHDC-BZSNNMDCSA-N.pdb b/structures_3d/RLAWWYSOJDYHDC-BZSNNMDCSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fdac65ccd25b698f0f95a6311046b7f1e6376d55 --- /dev/null +++ b/structures_3d/RLAWWYSOJDYHDC-BZSNNMDCSA-N.pdb @@ -0,0 +1,87 @@ +HETATM 1 C1 UNL 1 -2.391 -4.099 1.240 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.851 -3.091 2.248 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.014 -1.749 1.528 1.00 0.00 C +HETATM 4 N1 UNL 1 -1.896 -2.096 0.102 1.00 0.00 N +HETATM 5 C4 UNL 1 -1.932 -3.532 -0.094 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.550 -1.253 -0.934 1.00 0.00 C +HETATM 7 O1 UNL 1 -1.346 -1.683 -2.074 1.00 0.00 O +HETATM 8 C6 UNL 1 -1.382 0.252 -0.613 1.00 0.00 C +HETATM 9 C7 UNL 1 -1.671 1.119 -1.857 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.837 2.608 -1.530 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.251 3.407 -2.773 1.00 0.00 C +HETATM 12 C10 UNL 1 -2.389 4.911 -2.516 1.00 0.00 C +HETATM 13 N2 UNL 1 -3.471 5.220 -1.590 1.00 0.00 N +HETATM 14 N3 UNL 1 -0.072 0.546 0.027 1.00 0.00 N +HETATM 15 C11 UNL 1 1.112 0.069 -0.737 1.00 0.00 C +HETATM 16 C12 UNL 1 2.296 1.054 -0.583 1.00 0.00 C +HETATM 17 C13 UNL 1 2.889 1.206 0.830 1.00 0.00 C +HETATM 18 C14 UNL 1 3.900 0.149 1.202 1.00 0.00 C +HETATM 19 C15 UNL 1 3.630 -0.767 2.225 1.00 0.00 C +HETATM 20 C16 UNL 1 4.554 -1.766 2.553 1.00 0.00 C +HETATM 21 C17 UNL 1 5.764 -1.849 1.869 1.00 0.00 C +HETATM 22 C18 UNL 1 6.053 -0.931 0.861 1.00 0.00 C +HETATM 23 C19 UNL 1 5.128 0.065 0.528 1.00 0.00 C +HETATM 24 C20 UNL 1 1.533 -1.350 -0.327 1.00 0.00 C +HETATM 25 O2 UNL 1 1.148 -2.003 0.631 1.00 0.00 O +HETATM 26 O3 UNL 1 2.464 -1.859 -1.164 1.00 0.00 O +HETATM 27 C21 UNL 1 -3.365 -1.120 1.904 1.00 0.00 C +HETATM 28 O4 UNL 1 -3.701 -0.764 3.024 1.00 0.00 O +HETATM 29 O5 UNL 1 -4.223 -0.962 0.874 1.00 0.00 O +HETATM 30 H1 UNL 1 -3.487 -4.121 1.298 1.00 0.00 H +HETATM 31 H2 UNL 1 -2.021 -5.115 1.419 1.00 0.00 H +HETATM 32 H3 UNL 1 -0.789 -3.290 2.435 1.00 0.00 H +HETATM 33 H4 UNL 1 -2.377 -3.148 3.207 1.00 0.00 H +HETATM 34 H5 UNL 1 -1.232 -1.039 1.810 1.00 0.00 H +HETATM 35 H6 UNL 1 -2.603 -3.792 -0.920 1.00 0.00 H +HETATM 36 H7 UNL 1 -0.916 -3.866 -0.344 1.00 0.00 H +HETATM 37 H8 UNL 1 -2.148 0.513 0.118 1.00 0.00 H +HETATM 38 H9 UNL 1 -0.889 0.998 -2.611 1.00 0.00 H +HETATM 39 H10 UNL 1 -2.595 0.760 -2.325 1.00 0.00 H +HETATM 40 H11 UNL 1 -2.594 2.723 -0.741 1.00 0.00 H +HETATM 41 H12 UNL 1 -0.897 3.016 -1.142 1.00 0.00 H +HETATM 42 H13 UNL 1 -1.493 3.261 -3.555 1.00 0.00 H +HETATM 43 H14 UNL 1 -3.191 3.009 -3.173 1.00 0.00 H +HETATM 44 H15 UNL 1 -1.447 5.318 -2.131 1.00 0.00 H +HETATM 45 H16 UNL 1 -2.591 5.410 -3.471 1.00 0.00 H +HETATM 46 H17 UNL 1 -3.561 6.232 -1.502 1.00 0.00 H +HETATM 47 H18 UNL 1 -3.242 4.879 -0.658 1.00 0.00 H +HETATM 48 H19 UNL 1 -0.004 1.553 0.155 1.00 0.00 H +HETATM 49 H20 UNL 1 0.875 0.035 -1.807 1.00 0.00 H +HETATM 50 H21 UNL 1 1.941 2.045 -0.905 1.00 0.00 H +HETATM 51 H22 UNL 1 3.084 0.783 -1.299 1.00 0.00 H +HETATM 52 H23 UNL 1 2.093 1.258 1.584 1.00 0.00 H +HETATM 53 H24 UNL 1 3.403 2.175 0.880 1.00 0.00 H +HETATM 54 H25 UNL 1 2.684 -0.728 2.764 1.00 0.00 H +HETATM 55 H26 UNL 1 4.323 -2.480 3.340 1.00 0.00 H +HETATM 56 H27 UNL 1 6.483 -2.626 2.123 1.00 0.00 H +HETATM 57 H28 UNL 1 6.999 -0.991 0.330 1.00 0.00 H +HETATM 58 H29 UNL 1 5.374 0.772 -0.262 1.00 0.00 H +HETATM 59 H30 UNL 1 2.708 -2.713 -0.744 1.00 0.00 H +HETATM 60 H31 UNL 1 -5.020 -0.564 1.275 1.00 0.00 H +CONECT 1 2 5 30 31 +CONECT 2 3 32 33 +CONECT 3 4 27 34 +CONECT 4 5 6 +CONECT 5 35 36 +CONECT 6 7 7 8 +CONECT 8 9 14 37 +CONECT 9 10 38 39 +CONECT 10 11 40 41 +CONECT 11 12 42 43 +CONECT 12 13 44 45 +CONECT 13 46 47 +CONECT 14 15 48 +CONECT 15 16 24 49 +CONECT 16 17 50 51 +CONECT 17 18 52 53 +CONECT 18 19 19 23 +CONECT 19 20 54 +CONECT 20 21 21 55 +CONECT 21 22 56 +CONECT 22 23 23 57 +CONECT 23 58 +CONECT 24 25 25 26 +CONECT 26 59 +CONECT 27 28 28 29 +CONECT 29 60 +END diff --git a/structures_3d/RLAWWYSOJDYHDC-BZSNNMDCSA-N.sdf b/structures_3d/RLAWWYSOJDYHDC-BZSNNMDCSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9d2776ffdc54b428c75bbeb889152a003019b251 --- /dev/null +++ b/structures_3d/RLAWWYSOJDYHDC-BZSNNMDCSA-N.sdf @@ -0,0 +1,126 @@ + + RDKit 3D + + 60 61 0 0 0 0 0 0 0 0999 V2000 + -2.3913 -4.0991 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8508 -3.0907 2.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0145 -1.7492 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8960 -2.0958 0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9324 -3.5320 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5504 -1.2533 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3461 -1.6828 -2.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3815 0.2521 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6709 1.1194 -1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8372 2.6084 -1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2509 3.4071 -2.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3890 4.9113 -2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4706 5.2199 -1.5903 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0721 0.5462 0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1121 0.0686 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2960 1.0538 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8887 1.2058 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8998 0.1494 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6299 -0.7671 2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5537 -1.7656 2.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7643 -1.8491 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0534 -0.9309 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1277 0.0649 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5329 -1.3496 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1475 -2.0031 0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4640 -1.8589 -1.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3648 -1.1197 1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7011 -0.7641 3.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2230 -0.9618 0.8736 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4866 -4.1209 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0208 -5.1150 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7892 -3.2896 2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3768 -3.1481 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2325 -1.0391 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6025 -3.7921 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9160 -3.8658 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1484 0.5128 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8895 0.9981 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5948 0.7597 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5941 2.7227 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8965 3.0156 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4927 3.2609 -3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1906 3.0087 -3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4467 5.3180 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5911 5.4098 -3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5607 6.2324 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2417 4.8793 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0041 1.5530 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8746 0.0349 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9414 2.0451 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0844 0.7833 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0925 1.2578 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4034 2.1749 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6844 -0.7276 2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3229 -2.4801 3.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4833 -2.6263 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9991 -0.9913 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3736 0.7724 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7080 -2.7132 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0198 -0.5644 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 8 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 15 24 1 0 + 24 25 2 0 + 24 26 1 0 + 3 27 1 0 + 27 28 2 0 + 27 29 1 0 + 5 1 1 0 + 23 18 1 0 + 1 30 1 0 + 1 31 1 0 + 2 32 1 0 + 2 33 1 0 + 3 34 1 0 + 5 35 1 0 + 5 36 1 0 + 8 37 1 0 + 9 38 1 0 + 9 39 1 0 + 10 40 1 0 + 10 41 1 0 + 11 42 1 0 + 11 43 1 0 + 12 44 1 0 + 12 45 1 0 + 13 46 1 0 + 13 47 1 0 + 14 48 1 0 + 15 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 17 53 1 0 + 19 54 1 0 + 20 55 1 0 + 21 56 1 0 + 22 57 1 0 + 23 58 1 0 + 26 59 1 0 + 29 60 1 0 +M END diff --git a/structures_3d/RLAWWYSOJDYHDC-BZSNNMDCSA-N.xyz b/structures_3d/RLAWWYSOJDYHDC-BZSNNMDCSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2c1293ee4c024dbf05edc1fe98ae7f8af4fe31a8 --- /dev/null +++ b/structures_3d/RLAWWYSOJDYHDC-BZSNNMDCSA-N.xyz @@ -0,0 +1,62 @@ +60 + +C -2.391258 -4.099095 1.239572 +C -1.850816 -3.090746 2.247867 +C -2.014473 -1.749170 1.527636 +N -1.896046 -2.095783 0.101832 +C -1.932419 -3.532027 -0.093633 +C -1.550374 -1.253262 -0.933753 +O -1.346137 -1.682818 -2.073697 +C -1.381514 0.252150 -0.612873 +C -1.670897 1.119381 -1.857253 +C -1.837162 2.608409 -1.530401 +C -2.250901 3.407068 -2.773249 +C -2.388954 4.911255 -2.516356 +N -3.470640 5.219873 -1.590320 +N -0.072090 0.546202 0.027487 +C 1.112078 0.068560 -0.737139 +C 2.295979 1.053811 -0.583390 +C 2.888714 1.205757 0.830306 +C 3.899765 0.149387 1.201958 +C 3.629879 -0.767066 2.225496 +C 4.553678 -1.765635 2.552727 +C 5.764347 -1.849069 1.868973 +C 6.053383 -0.930923 0.860732 +C 5.127724 0.064897 0.528063 +C 1.532943 -1.349553 -0.326877 +O 1.147511 -2.003102 0.631230 +O 2.464030 -1.858921 -1.163747 +C -3.364838 -1.119719 1.903851 +O -3.701058 -0.764086 3.024272 +O -4.222998 -0.961845 0.873609 +H -3.486602 -4.120858 1.298317 +H -2.020800 -5.114966 1.418731 +H -0.789156 -3.289559 2.434890 +H -2.376836 -3.148149 3.206720 +H -1.232467 -1.039101 1.809598 +H -2.602546 -3.792089 -0.919914 +H -0.915983 -3.865758 -0.343863 +H -2.148369 0.512787 0.117804 +H -0.889500 0.998111 -2.611040 +H -2.594801 0.759672 -2.324548 +H -2.594081 2.722740 -0.741485 +H -0.896546 3.015618 -1.141667 +H -1.492672 3.260927 -3.555033 +H -3.190627 3.008666 -3.173049 +H -1.446733 5.318048 -2.131429 +H -2.591086 5.409756 -3.471278 +H -3.560745 6.232425 -1.501749 +H -3.241682 4.879261 -0.657948 +H -0.004118 1.552997 0.154735 +H 0.874636 0.034886 -1.807435 +H 1.941406 2.045115 -0.905140 +H 3.084426 0.783272 -1.299129 +H 2.092533 1.257800 1.583680 +H 3.403439 2.174942 0.880223 +H 2.684368 -0.727584 2.764249 +H 4.322872 -2.480123 3.340350 +H 6.483277 -2.626341 2.123122 +H 6.999085 -0.991300 0.329998 +H 5.373623 0.772447 -0.261772 +H 2.708019 -2.713200 -0.744174 +H -5.019789 -0.564372 1.275314 diff --git a/structures_3d/RLIVKMWJIQVTMI-UHFFFAOYSA-N.pdb b/structures_3d/RLIVKMWJIQVTMI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c8603b5ed1a38a4951052aacb607c8ebf1de60e --- /dev/null +++ b/structures_3d/RLIVKMWJIQVTMI-UHFFFAOYSA-N.pdb @@ -0,0 +1,132 @@ +HETATM 1 N1 UNL 1 8.903 -1.896 -3.231 1.00 0.00 N +HETATM 2 C1 UNL 1 7.798 -2.641 -2.923 1.00 0.00 C +HETATM 3 O1 UNL 1 7.725 -3.817 -3.255 1.00 0.00 O +HETATM 4 C2 UNL 1 6.686 -1.960 -2.208 1.00 0.00 C +HETATM 5 C3 UNL 1 5.408 -2.526 -2.275 1.00 0.00 C +HETATM 6 C4 UNL 1 4.335 -1.930 -1.604 1.00 0.00 C +HETATM 7 C5 UNL 1 4.519 -0.760 -0.851 1.00 0.00 C +HETATM 8 C6 UNL 1 5.807 -0.205 -0.787 1.00 0.00 C +HETATM 9 C7 UNL 1 6.884 -0.799 -1.454 1.00 0.00 C +HETATM 10 C8 UNL 1 3.399 -0.142 -0.129 1.00 0.00 C +HETATM 11 C9 UNL 1 2.973 1.161 -0.434 1.00 0.00 C +HETATM 12 C10 UNL 1 1.897 1.776 0.241 1.00 0.00 C +HETATM 13 C11 UNL 1 1.497 3.169 -0.207 1.00 0.00 C +HETATM 14 C12 UNL 1 0.017 3.499 -0.315 1.00 0.00 C +HETATM 15 C13 UNL 1 -0.450 4.651 0.342 1.00 0.00 C +HETATM 16 C14 UNL 1 -1.785 5.045 0.216 1.00 0.00 C +HETATM 17 C15 UNL 1 -2.677 4.318 -0.572 1.00 0.00 C +HETATM 18 C16 UNL 1 -2.239 3.172 -1.251 1.00 0.00 C +HETATM 19 C17 UNL 1 -0.896 2.770 -1.102 1.00 0.00 C +HETATM 20 O2 UNL 1 -0.500 1.631 -1.750 1.00 0.00 O +HETATM 21 C18 UNL 1 -3.242 2.373 -2.064 1.00 0.00 C +HETATM 22 C19 UNL 1 -3.767 1.173 -1.308 1.00 0.00 C +HETATM 23 C20 UNL 1 -4.762 1.359 -0.335 1.00 0.00 C +HETATM 24 C21 UNL 1 -5.165 0.292 0.474 1.00 0.00 C +HETATM 25 C22 UNL 1 -4.593 -0.972 0.335 1.00 0.00 C +HETATM 26 C23 UNL 1 -3.602 -1.183 -0.636 1.00 0.00 C +HETATM 27 C24 UNL 1 -2.869 -2.506 -0.685 1.00 0.00 C +HETATM 28 C25 UNL 1 -1.837 -2.776 0.407 1.00 0.00 C +HETATM 29 C26 UNL 1 -1.041 -1.794 1.032 1.00 0.00 C +HETATM 30 C27 UNL 1 -0.025 -2.128 1.956 1.00 0.00 C +HETATM 31 C28 UNL 1 0.893 -1.094 2.590 1.00 0.00 C +HETATM 32 C29 UNL 1 1.658 -0.259 1.580 1.00 0.00 C +HETATM 33 C30 UNL 1 2.719 -0.844 0.873 1.00 0.00 C +HETATM 34 C31 UNL 1 1.287 1.063 1.280 1.00 0.00 C +HETATM 35 O3 UNL 1 0.247 1.582 2.003 1.00 0.00 O +HETATM 36 C32 UNL 1 0.159 -3.479 2.289 1.00 0.00 C +HETATM 37 C33 UNL 1 -0.626 -4.461 1.683 1.00 0.00 C +HETATM 38 C34 UNL 1 -1.606 -4.121 0.746 1.00 0.00 C +HETATM 39 S1 UNL 1 -0.376 -6.172 2.067 1.00 0.00 S +HETATM 40 O4 UNL 1 0.762 -6.286 2.956 1.00 0.00 O +HETATM 41 O5 UNL 1 -1.661 -6.748 2.397 1.00 0.00 O +HETATM 42 O6 UNL 1 0.113 -6.819 0.672 1.00 0.00 O +HETATM 43 O7 UNL 1 -1.260 -0.484 0.709 1.00 0.00 O +HETATM 44 C35 UNL 1 -3.222 -0.112 -1.466 1.00 0.00 C +HETATM 45 O8 UNL 1 -2.256 -0.350 -2.406 1.00 0.00 O +HETATM 46 S2 UNL 1 -6.378 0.589 1.728 1.00 0.00 S +HETATM 47 O9 UNL 1 -5.826 1.557 2.648 1.00 0.00 O +HETATM 48 O10 UNL 1 -6.908 -0.681 2.173 1.00 0.00 O +HETATM 49 O11 UNL 1 -7.599 1.293 0.941 1.00 0.00 O +HETATM 50 S3 UNL 1 -2.371 6.457 1.113 1.00 0.00 S +HETATM 51 O12 UNL 1 -1.592 6.561 2.328 1.00 0.00 O +HETATM 52 O13 UNL 1 -2.488 7.550 0.177 1.00 0.00 O +HETATM 53 O14 UNL 1 -3.852 6.045 1.598 1.00 0.00 O +HETATM 54 H1 UNL 1 9.590 -2.352 -3.819 1.00 0.00 H +HETATM 55 H2 UNL 1 8.887 -0.886 -3.235 1.00 0.00 H +HETATM 56 H3 UNL 1 5.243 -3.437 -2.847 1.00 0.00 H +HETATM 57 H4 UNL 1 3.349 -2.385 -1.677 1.00 0.00 H +HETATM 58 H5 UNL 1 5.984 0.689 -0.191 1.00 0.00 H +HETATM 59 H6 UNL 1 7.872 -0.361 -1.343 1.00 0.00 H +HETATM 60 H7 UNL 1 3.479 1.701 -1.235 1.00 0.00 H +HETATM 61 H8 UNL 1 1.929 3.382 -1.194 1.00 0.00 H +HETATM 62 H9 UNL 1 1.985 3.867 0.487 1.00 0.00 H +HETATM 63 H10 UNL 1 0.226 5.254 0.948 1.00 0.00 H +HETATM 64 H11 UNL 1 -3.714 4.641 -0.655 1.00 0.00 H +HETATM 65 H12 UNL 1 -0.081 1.053 -1.076 1.00 0.00 H +HETATM 66 H13 UNL 1 -4.090 3.015 -2.340 1.00 0.00 H +HETATM 67 H14 UNL 1 -2.803 2.088 -3.027 1.00 0.00 H +HETATM 68 H15 UNL 1 -5.197 2.344 -0.178 1.00 0.00 H +HETATM 69 H16 UNL 1 -4.880 -1.784 1.001 1.00 0.00 H +HETATM 70 H17 UNL 1 -3.638 -3.290 -0.644 1.00 0.00 H +HETATM 71 H18 UNL 1 -2.373 -2.641 -1.654 1.00 0.00 H +HETATM 72 H19 UNL 1 0.298 -0.471 3.268 1.00 0.00 H +HETATM 73 H20 UNL 1 1.631 -1.586 3.239 1.00 0.00 H +HETATM 74 H21 UNL 1 3.016 -1.866 1.104 1.00 0.00 H +HETATM 75 H22 UNL 1 0.321 2.552 2.009 1.00 0.00 H +HETATM 76 H23 UNL 1 0.923 -3.765 3.010 1.00 0.00 H +HETATM 77 H24 UNL 1 -2.187 -4.911 0.271 1.00 0.00 H +HETATM 78 H25 UNL 1 0.911 -7.355 0.857 1.00 0.00 H +HETATM 79 H26 UNL 1 -0.966 0.091 1.438 1.00 0.00 H +HETATM 80 H27 UNL 1 -1.667 0.430 -2.430 1.00 0.00 H +HETATM 81 H28 UNL 1 -8.377 0.701 1.032 1.00 0.00 H +HETATM 82 H29 UNL 1 -3.886 6.142 2.577 1.00 0.00 H +CONECT 1 2 54 55 +CONECT 2 3 3 4 +CONECT 4 5 9 9 +CONECT 5 6 6 56 +CONECT 6 7 57 +CONECT 7 8 8 10 +CONECT 8 9 58 +CONECT 9 59 +CONECT 10 11 11 33 +CONECT 11 12 60 +CONECT 12 13 34 34 +CONECT 13 14 61 62 +CONECT 14 15 15 19 +CONECT 15 16 63 +CONECT 16 17 17 50 +CONECT 17 18 64 +CONECT 18 19 19 21 +CONECT 19 20 +CONECT 20 65 +CONECT 21 22 66 67 +CONECT 22 23 23 44 +CONECT 23 24 68 +CONECT 24 25 25 46 +CONECT 25 26 69 +CONECT 26 27 44 44 +CONECT 27 28 70 71 +CONECT 28 29 29 38 +CONECT 29 30 43 +CONECT 30 31 36 36 +CONECT 31 32 72 73 +CONECT 32 33 33 34 +CONECT 33 74 +CONECT 34 35 +CONECT 35 75 +CONECT 36 37 76 +CONECT 37 38 38 39 +CONECT 38 77 +CONECT 39 40 40 41 41 +CONECT 39 42 +CONECT 42 78 +CONECT 43 79 +CONECT 44 45 +CONECT 45 80 +CONECT 46 47 47 48 48 +CONECT 46 49 +CONECT 49 81 +CONECT 50 51 51 52 52 +CONECT 50 53 +CONECT 53 82 +END diff --git a/structures_3d/RLIVKMWJIQVTMI-UHFFFAOYSA-N.sdf b/structures_3d/RLIVKMWJIQVTMI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..763d5627dea3bdfea581f78ee5731d014fbe5aec --- /dev/null +++ b/structures_3d/RLIVKMWJIQVTMI-UHFFFAOYSA-N.sdf @@ -0,0 +1,174 @@ + + RDKit 3D + + 82 87 0 0 0 0 0 0 0 0999 V2000 + 8.9030 -1.8960 -3.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7983 -2.6412 -2.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7246 -3.8173 -3.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6857 -1.9597 -2.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4077 -2.5262 -2.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3353 -1.9296 -1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5195 -0.7602 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8069 -0.2046 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8845 -0.7986 -1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3995 -0.1416 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9727 1.1612 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8969 1.7762 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4967 3.1686 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0175 3.4987 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4504 4.6509 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7852 5.0445 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6775 4.3184 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2387 3.1725 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8958 2.7704 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5000 1.6313 -1.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2420 2.3731 -2.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7665 1.1727 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7617 1.3587 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1647 0.2922 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5934 -0.9725 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6023 -1.1826 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8690 -2.5058 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8371 -2.7760 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0408 -1.7937 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0252 -2.1279 1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8927 -1.0941 2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6576 -0.2587 1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7191 -0.8438 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2871 1.0625 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2469 1.5818 2.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1586 -3.4793 2.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6260 -4.4613 1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6056 -4.1213 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3759 -6.1725 2.0675 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7619 -6.2865 2.9555 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6612 -6.7476 2.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1130 -6.8192 0.6721 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2603 -0.4843 0.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2223 -0.1117 -1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2562 -0.3500 -2.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3780 0.5894 1.7276 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8259 1.5568 2.6482 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9079 -0.6812 2.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5988 1.2931 0.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3706 6.4565 1.1128 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5915 6.5611 2.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4883 7.5498 0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8524 6.0447 1.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5899 -2.3515 -3.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8875 -0.8863 -3.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2435 -3.4375 -2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3492 -2.3850 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9839 0.6886 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8722 -0.3609 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4791 1.7009 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9286 3.3824 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9848 3.8673 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2261 5.2544 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7143 4.6414 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0812 1.0535 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0898 3.0146 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8028 2.0877 -3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1966 2.3442 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8796 -1.7837 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6379 -3.2902 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3733 -2.6413 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2982 -0.4709 3.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6305 -1.5855 3.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0159 -1.8663 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3205 2.5517 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9231 -3.7649 3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1872 -4.9106 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9111 -7.3554 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9658 0.0907 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6669 0.4300 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3774 0.7007 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8858 6.1418 2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 34 35 1 0 + 30 36 2 0 + 36 37 1 0 + 37 38 2 0 + 37 39 1 0 + 39 40 2 0 + 39 41 2 0 + 39 42 1 0 + 29 43 1 0 + 26 44 2 0 + 44 45 1 0 + 24 46 1 0 + 46 47 2 0 + 46 48 2 0 + 46 49 1 0 + 16 50 1 0 + 50 51 2 0 + 50 52 2 0 + 50 53 1 0 + 9 4 2 0 + 33 10 1 0 + 34 12 2 0 + 19 14 1 0 + 44 22 1 0 + 38 28 1 0 + 1 54 1 0 + 1 55 1 0 + 5 56 1 0 + 6 57 1 0 + 8 58 1 0 + 9 59 1 0 + 11 60 1 0 + 13 61 1 0 + 13 62 1 0 + 15 63 1 0 + 17 64 1 0 + 20 65 1 0 + 21 66 1 0 + 21 67 1 0 + 23 68 1 0 + 25 69 1 0 + 27 70 1 0 + 27 71 1 0 + 31 72 1 0 + 31 73 1 0 + 33 74 1 0 + 35 75 1 0 + 36 76 1 0 + 38 77 1 0 + 42 78 1 0 + 43 79 1 0 + 45 80 1 0 + 49 81 1 0 + 53 82 1 0 +M END diff --git a/structures_3d/RLIVKMWJIQVTMI-UHFFFAOYSA-N.xyz b/structures_3d/RLIVKMWJIQVTMI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9fd6bd21b97619cde7e9a84059de433d9c834382 --- /dev/null +++ b/structures_3d/RLIVKMWJIQVTMI-UHFFFAOYSA-N.xyz @@ -0,0 +1,84 @@ +82 + +N 8.903044 -1.895995 -3.231108 +C 7.798283 -2.641225 -2.923273 +O 7.724617 -3.817343 -3.254773 +C 6.685677 -1.959678 -2.208205 +C 5.407747 -2.526199 -2.274742 +C 4.335309 -1.929587 -1.604270 +C 4.519466 -0.760169 -0.850716 +C 5.806869 -0.204611 -0.787370 +C 6.884497 -0.798564 -1.454184 +C 3.399469 -0.141636 -0.129250 +C 2.972687 1.161158 -0.433837 +C 1.896881 1.776215 0.240515 +C 1.496656 3.168563 -0.206575 +C 0.017482 3.498681 -0.314832 +C -0.450406 4.650938 0.342439 +C -1.785218 5.044520 0.216124 +C -2.677481 4.318378 -0.571907 +C -2.238671 3.172478 -1.251354 +C -0.895819 2.770425 -1.102055 +O -0.499993 1.631303 -1.749737 +C -3.241965 2.373146 -2.064307 +C -3.766509 1.172699 -1.308122 +C -4.761726 1.358694 -0.334990 +C -5.164728 0.292150 0.473954 +C -4.593355 -0.972472 0.334528 +C -3.602341 -1.182561 -0.636257 +C -2.869025 -2.505822 -0.684953 +C -1.837090 -2.775981 0.406934 +C -1.040774 -1.793735 1.031853 +C -0.025169 -2.127902 1.956115 +C 0.892734 -1.094123 2.590386 +C 1.657646 -0.258725 1.580293 +C 2.719148 -0.843792 0.872788 +C 1.287053 1.062518 1.280422 +O 0.246895 1.581767 2.003322 +C 0.158632 -3.479296 2.289206 +C -0.625994 -4.461319 1.682632 +C -1.605583 -4.121274 0.746128 +S -0.375878 -6.172478 2.067464 +O 0.761901 -6.286461 2.955548 +O -1.661195 -6.747644 2.396918 +O 0.112985 -6.819221 0.672127 +O -1.260314 -0.484258 0.708821 +C -3.222310 -0.111732 -1.465581 +O -2.256191 -0.349987 -2.406040 +S -6.378004 0.589352 1.727644 +O -5.825898 1.556830 2.648222 +O -6.907913 -0.681220 2.172924 +O -7.598764 1.293120 0.940622 +S -2.370649 6.456503 1.112764 +O -1.591511 6.561106 2.327913 +O -2.488315 7.549848 0.176784 +O -3.852354 6.044731 1.598154 +H 9.589936 -2.351500 -3.818836 +H 8.887494 -0.886339 -3.234668 +H 5.243455 -3.437457 -2.846767 +H 3.349248 -2.384991 -1.676989 +H 5.983867 0.688615 -0.190979 +H 7.872184 -0.360868 -1.343383 +H 3.479098 1.700896 -1.235033 +H 1.928559 3.382398 -1.194052 +H 1.984829 3.867284 0.486744 +H 0.226078 5.254387 0.947621 +H -3.714326 4.641444 -0.654533 +H -0.081228 1.053489 -1.076157 +H -4.089753 3.014574 -2.340448 +H -2.802816 2.087701 -3.027302 +H -5.196645 2.344216 -0.177970 +H -4.879564 -1.783654 1.000936 +H -3.637857 -3.290193 -0.644131 +H -2.373345 -2.641272 -1.654316 +H 0.298194 -0.470892 3.268475 +H 1.630521 -1.585534 3.239489 +H 3.015860 -1.866337 1.103650 +H 0.320524 2.551670 2.008824 +H 0.923130 -3.764888 3.009772 +H -2.187156 -4.910649 0.270862 +H 0.911128 -7.355413 0.857337 +H -0.965790 0.090713 1.438373 +H -1.666945 0.429998 -2.429887 +H -8.377382 0.700652 1.031752 +H -3.885836 6.141838 2.576507 diff --git a/structures_3d/RLWSPQKHOVJQDK-UHFFFAOYSA-J.pdb b/structures_3d/RLWSPQKHOVJQDK-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..779c1106627869f4c69cdaf33c2539951bc9d074 --- /dev/null +++ b/structures_3d/RLWSPQKHOVJQDK-UHFFFAOYSA-J.pdb @@ -0,0 +1,207 @@ +HETATM 1 C1 UNL 1 6.366 -5.331 1.458 1.00 0.00 C +HETATM 2 O1 UNL 1 6.019 -6.192 0.396 1.00 0.00 O +HETATM 3 P1 UNL 1 6.745 -5.939 -1.045 1.00 0.00 P +HETATM 4 O2 UNL 1 6.839 -7.275 -1.748 1.00 0.00 O +HETATM 5 C2 UNL 1 5.450 -4.944 -1.912 1.00 0.00 C +HETATM 6 C3 UNL 1 5.012 -3.618 -1.331 1.00 0.00 C +HETATM 7 C4 UNL 1 5.964 -2.595 -1.142 1.00 0.00 C +HETATM 8 C5 UNL 1 5.621 -1.338 -0.602 1.00 0.00 C +HETATM 9 C6 UNL 1 4.287 -1.154 -0.196 1.00 0.00 C +HETATM 10 C7 UNL 1 3.320 -2.134 -0.430 1.00 0.00 C +HETATM 11 C8 UNL 1 3.682 -3.357 -0.993 1.00 0.00 C +HETATM 12 O3 UNL 1 2.704 -4.241 -1.357 1.00 0.00 O +HETATM 13 C9 UNL 1 2.077 -4.878 -0.238 1.00 0.00 C +HETATM 14 C10 UNL 1 0.727 -5.396 -0.699 1.00 0.00 C +HETATM 15 C11 UNL 1 -0.443 -5.116 0.033 1.00 0.00 C +HETATM 16 C12 UNL 1 -1.699 -5.575 -0.401 1.00 0.00 C +HETATM 17 C13 UNL 1 -2.956 -5.286 0.396 1.00 0.00 C +HETATM 18 O4 UNL 1 -4.019 -4.930 -0.488 1.00 0.00 O +HETATM 19 C14 UNL 1 -4.576 -3.691 -0.334 1.00 0.00 C +HETATM 20 C15 UNL 1 -3.830 -2.549 -0.040 1.00 0.00 C +HETATM 21 C16 UNL 1 -4.452 -1.300 0.061 1.00 0.00 C +HETATM 22 C17 UNL 1 -5.827 -1.145 -0.191 1.00 0.00 C +HETATM 23 C18 UNL 1 -6.562 -2.311 -0.477 1.00 0.00 C +HETATM 24 C19 UNL 1 -5.953 -3.579 -0.561 1.00 0.00 C +HETATM 25 C20 UNL 1 -6.822 -4.790 -0.832 1.00 0.00 C +HETATM 26 P2 UNL 1 -7.875 -5.396 0.544 1.00 0.00 P +HETATM 27 O5 UNL 1 -8.882 -4.326 0.911 1.00 0.00 O +HETATM 28 O6 UNL 1 -6.762 -5.503 1.731 1.00 0.00 O +HETATM 29 C21 UNL 1 -7.283 -5.679 3.031 1.00 0.00 C +HETATM 30 O7 UNL 1 -8.342 -6.800 0.222 1.00 0.00 O1- +HETATM 31 C22 UNL 1 -6.515 0.245 -0.080 1.00 0.00 C +HETATM 32 C23 UNL 1 -7.737 0.375 -1.024 1.00 0.00 C +HETATM 33 C24 UNL 1 -7.050 0.327 1.370 1.00 0.00 C +HETATM 34 C25 UNL 1 -5.566 1.415 -0.454 1.00 0.00 C +HETATM 35 C26 UNL 1 -4.879 1.403 -1.683 1.00 0.00 C +HETATM 36 C27 UNL 1 -3.984 2.422 -2.020 1.00 0.00 C +HETATM 37 C28 UNL 1 -3.772 3.491 -1.147 1.00 0.00 C +HETATM 38 O8 UNL 1 -2.844 4.458 -1.439 1.00 0.00 O +HETATM 39 C29 UNL 1 -1.534 3.908 -1.618 1.00 0.00 C +HETATM 40 C30 UNL 1 -0.476 4.892 -1.161 1.00 0.00 C +HETATM 41 C31 UNL 1 0.713 4.416 -0.580 1.00 0.00 C +HETATM 42 C32 UNL 1 1.722 5.294 -0.147 1.00 0.00 C +HETATM 43 C33 UNL 1 2.969 4.761 0.520 1.00 0.00 C +HETATM 44 O9 UNL 1 4.084 4.894 -0.369 1.00 0.00 O +HETATM 45 C34 UNL 1 4.825 3.740 -0.377 1.00 0.00 C +HETATM 46 C35 UNL 1 4.603 2.861 -1.439 1.00 0.00 C +HETATM 47 C36 UNL 1 5.233 1.614 -1.462 1.00 0.00 C +HETATM 48 C37 UNL 1 6.084 1.210 -0.416 1.00 0.00 C +HETATM 49 C38 UNL 1 6.689 -0.222 -0.405 1.00 0.00 C +HETATM 50 C39 UNL 1 7.758 -0.233 -1.530 1.00 0.00 C +HETATM 51 C40 UNL 1 7.408 -0.566 0.921 1.00 0.00 C +HETATM 52 C41 UNL 1 6.365 2.162 0.585 1.00 0.00 C +HETATM 53 C42 UNL 1 5.752 3.431 0.622 1.00 0.00 C +HETATM 54 C43 UNL 1 6.100 4.360 1.763 1.00 0.00 C +HETATM 55 P3 UNL 1 7.813 5.032 1.895 1.00 0.00 P +HETATM 56 O10 UNL 1 8.816 3.923 1.664 1.00 0.00 O +HETATM 57 O11 UNL 1 7.826 5.358 3.496 1.00 0.00 O +HETATM 58 C44 UNL 1 7.278 6.587 3.916 1.00 0.00 C +HETATM 59 O12 UNL 1 7.894 6.349 1.155 1.00 0.00 O1- +HETATM 60 C45 UNL 1 1.551 6.673 -0.334 1.00 0.00 C +HETATM 61 C46 UNL 1 0.375 7.151 -0.927 1.00 0.00 C +HETATM 62 C47 UNL 1 -0.635 6.273 -1.342 1.00 0.00 C +HETATM 63 N1 UNL 1 0.206 8.595 -1.118 1.00 0.00 N1+ +HETATM 64 O13 UNL 1 0.907 9.357 -0.436 1.00 0.00 O +HETATM 65 O14 UNL 1 -0.629 8.974 -1.950 1.00 0.00 O1- +HETATM 66 C48 UNL 1 -4.509 3.594 0.037 1.00 0.00 C +HETATM 67 C49 UNL 1 -5.374 2.535 0.379 1.00 0.00 C +HETATM 68 C50 UNL 1 -4.382 4.780 0.976 1.00 0.00 C +HETATM 69 P4 UNL 1 -5.849 5.856 1.258 1.00 0.00 P +HETATM 70 O15 UNL 1 -6.431 6.320 -0.060 1.00 0.00 O +HETATM 71 O16 UNL 1 -6.889 4.780 1.907 1.00 0.00 O +HETATM 72 C51 UNL 1 -8.135 5.314 2.307 1.00 0.00 C +HETATM 73 O17 UNL 1 -5.514 6.850 2.350 1.00 0.00 O1- +HETATM 74 C52 UNL 1 -1.775 -6.340 -1.578 1.00 0.00 C +HETATM 75 C53 UNL 1 -0.615 -6.630 -2.303 1.00 0.00 C +HETATM 76 C54 UNL 1 0.633 -6.172 -1.867 1.00 0.00 C +HETATM 77 N2 UNL 1 -0.712 -7.421 -3.532 1.00 0.00 N1+ +HETATM 78 O18 UNL 1 -1.827 -7.529 -4.070 1.00 0.00 O +HETATM 79 O19 UNL 1 0.325 -7.941 -3.969 1.00 0.00 O1- +HETATM 80 O20 UNL 1 7.986 -5.095 -0.841 1.00 0.00 O1- +HETATM 81 H1 UNL 1 7.408 -5.498 1.745 1.00 0.00 H +HETATM 82 H2 UNL 1 6.219 -4.284 1.189 1.00 0.00 H +HETATM 83 H3 UNL 1 5.731 -5.563 2.319 1.00 0.00 H +HETATM 84 H4 UNL 1 4.597 -5.624 -1.997 1.00 0.00 H +HETATM 85 H5 UNL 1 5.811 -4.778 -2.932 1.00 0.00 H +HETATM 86 H6 UNL 1 6.998 -2.812 -1.414 1.00 0.00 H +HETATM 87 H7 UNL 1 3.973 -0.223 0.269 1.00 0.00 H +HETATM 88 H8 UNL 1 2.281 -1.915 -0.216 1.00 0.00 H +HETATM 89 H9 UNL 1 1.945 -4.193 0.607 1.00 0.00 H +HETATM 90 H10 UNL 1 2.694 -5.725 0.091 1.00 0.00 H +HETATM 91 H11 UNL 1 -0.377 -4.522 0.944 1.00 0.00 H +HETATM 92 H12 UNL 1 -3.253 -6.211 0.906 1.00 0.00 H +HETATM 93 H13 UNL 1 -2.776 -4.549 1.188 1.00 0.00 H +HETATM 94 H14 UNL 1 -2.755 -2.599 0.100 1.00 0.00 H +HETATM 95 H15 UNL 1 -3.842 -0.441 0.330 1.00 0.00 H +HETATM 96 H16 UNL 1 -7.645 -2.266 -0.605 1.00 0.00 H +HETATM 97 H17 UNL 1 -7.490 -4.568 -1.676 1.00 0.00 H +HETATM 98 H18 UNL 1 -6.210 -5.639 -1.162 1.00 0.00 H +HETATM 99 H19 UNL 1 -6.452 -5.804 3.725 1.00 0.00 H +HETATM 100 H20 UNL 1 -7.916 -6.570 3.069 1.00 0.00 H +HETATM 101 H21 UNL 1 -7.860 -4.801 3.330 1.00 0.00 H +HETATM 102 H22 UNL 1 -7.474 0.141 -2.064 1.00 0.00 H +HETATM 103 H23 UNL 1 -8.148 1.393 -1.009 1.00 0.00 H +HETATM 104 H24 UNL 1 -8.556 -0.293 -0.737 1.00 0.00 H +HETATM 105 H25 UNL 1 -7.645 1.233 1.535 1.00 0.00 H +HETATM 106 H26 UNL 1 -7.705 -0.522 1.606 1.00 0.00 H +HETATM 107 H27 UNL 1 -6.235 0.320 2.106 1.00 0.00 H +HETATM 108 H28 UNL 1 -5.017 0.577 -2.379 1.00 0.00 H +HETATM 109 H29 UNL 1 -3.460 2.372 -2.969 1.00 0.00 H +HETATM 110 H30 UNL 1 -1.413 2.970 -1.057 1.00 0.00 H +HETATM 111 H31 UNL 1 -1.377 3.703 -2.684 1.00 0.00 H +HETATM 112 H32 UNL 1 0.854 3.343 -0.451 1.00 0.00 H +HETATM 113 H33 UNL 1 3.165 5.354 1.422 1.00 0.00 H +HETATM 114 H34 UNL 1 2.802 3.727 0.850 1.00 0.00 H +HETATM 115 H35 UNL 1 3.914 3.134 -2.233 1.00 0.00 H +HETATM 116 H36 UNL 1 5.017 0.933 -2.283 1.00 0.00 H +HETATM 117 H37 UNL 1 8.445 0.617 -1.433 1.00 0.00 H +HETATM 118 H38 UNL 1 8.378 -1.136 -1.503 1.00 0.00 H +HETATM 119 H39 UNL 1 7.300 -0.177 -2.525 1.00 0.00 H +HETATM 120 H40 UNL 1 6.730 -0.477 1.780 1.00 0.00 H +HETATM 121 H41 UNL 1 8.271 0.086 1.101 1.00 0.00 H +HETATM 122 H42 UNL 1 7.790 -1.595 0.919 1.00 0.00 H +HETATM 123 H43 UNL 1 7.087 1.939 1.371 1.00 0.00 H +HETATM 124 H44 UNL 1 5.427 5.225 1.790 1.00 0.00 H +HETATM 125 H45 UNL 1 5.917 3.807 2.696 1.00 0.00 H +HETATM 126 H46 UNL 1 7.190 6.564 5.006 1.00 0.00 H +HETATM 127 H47 UNL 1 6.280 6.746 3.494 1.00 0.00 H +HETATM 128 H48 UNL 1 7.944 7.411 3.642 1.00 0.00 H +HETATM 129 H49 UNL 1 2.340 7.355 -0.017 1.00 0.00 H +HETATM 130 H50 UNL 1 -1.553 6.656 -1.787 1.00 0.00 H +HETATM 131 H51 UNL 1 -5.911 2.613 1.322 1.00 0.00 H +HETATM 132 H52 UNL 1 -3.597 5.460 0.626 1.00 0.00 H +HETATM 133 H53 UNL 1 -4.049 4.409 1.953 1.00 0.00 H +HETATM 134 H54 UNL 1 -8.862 4.502 2.347 1.00 0.00 H +HETATM 135 H55 UNL 1 -8.038 5.754 3.302 1.00 0.00 H +HETATM 136 H56 UNL 1 -8.493 6.062 1.594 1.00 0.00 H +HETATM 137 H57 UNL 1 -2.749 -6.694 -1.918 1.00 0.00 H +HETATM 138 H58 UNL 1 1.538 -6.389 -2.434 1.00 0.00 H +CONECT 1 2 81 82 83 +CONECT 2 3 +CONECT 3 4 4 5 80 +CONECT 5 6 84 85 +CONECT 6 7 11 11 +CONECT 7 8 8 86 +CONECT 8 9 49 +CONECT 9 10 10 87 +CONECT 10 11 88 +CONECT 11 12 +CONECT 12 13 +CONECT 13 14 89 90 +CONECT 14 15 76 76 +CONECT 15 16 16 91 +CONECT 16 17 74 +CONECT 17 18 92 93 +CONECT 18 19 +CONECT 19 20 24 24 +CONECT 20 21 21 94 +CONECT 21 22 95 +CONECT 22 23 23 31 +CONECT 23 24 96 +CONECT 24 25 +CONECT 25 26 97 98 +CONECT 26 27 27 28 30 +CONECT 28 29 +CONECT 29 99 100 101 +CONECT 31 32 33 34 +CONECT 32 102 103 104 +CONECT 33 105 106 107 +CONECT 34 35 67 67 +CONECT 35 36 36 108 +CONECT 36 37 109 +CONECT 37 38 66 66 +CONECT 38 39 +CONECT 39 40 110 111 +CONECT 40 41 41 62 +CONECT 41 42 112 +CONECT 42 43 60 60 +CONECT 43 44 113 114 +CONECT 44 45 +CONECT 45 46 53 53 +CONECT 46 47 47 115 +CONECT 47 48 116 +CONECT 48 49 52 52 +CONECT 49 50 51 +CONECT 50 117 118 119 +CONECT 51 120 121 122 +CONECT 52 53 123 +CONECT 53 54 +CONECT 54 55 124 125 +CONECT 55 56 56 57 59 +CONECT 57 58 +CONECT 58 126 127 128 +CONECT 60 61 129 +CONECT 61 62 62 63 +CONECT 62 130 +CONECT 63 64 64 65 +CONECT 66 67 68 +CONECT 67 131 +CONECT 68 69 132 133 +CONECT 69 70 70 71 73 +CONECT 71 72 +CONECT 72 134 135 136 +CONECT 74 75 75 137 +CONECT 75 76 77 +CONECT 76 138 +CONECT 77 78 78 79 +END diff --git a/structures_3d/RLWSPQKHOVJQDK-UHFFFAOYSA-J.sdf b/structures_3d/RLWSPQKHOVJQDK-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ded358b0e0c4c8d1cd24b5119358445e5f923598 --- /dev/null +++ b/structures_3d/RLWSPQKHOVJQDK-UHFFFAOYSA-J.sdf @@ -0,0 +1,288 @@ + + RDKit 3D + +138144 0 0 0 0 0 0 0 0999 V2000 + 6.3663 -5.3314 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0194 -6.1925 0.3962 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7451 -5.9391 -1.0445 P 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8389 -7.2746 -1.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4501 -4.9437 -1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0118 -3.6179 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9639 -2.5952 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6211 -1.3379 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2874 -1.1541 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3201 -2.1344 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6821 -3.3569 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7045 -4.2413 -1.3566 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0774 -4.8784 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7268 -5.3956 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4426 -5.1164 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6994 -5.5751 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9563 -5.2855 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0192 -4.9298 -0.4878 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5758 -3.6912 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8303 -2.5488 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4518 -1.2997 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8273 -1.1452 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5618 -2.3112 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9527 -3.5787 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8221 -4.7902 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8753 -5.3961 0.5438 P 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8815 -4.3262 0.9114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7621 -5.5030 1.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2834 -5.6791 3.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3424 -6.8001 0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5148 0.2449 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7370 0.3753 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0500 0.3270 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5663 1.4150 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8789 1.4028 -1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9841 2.4216 -2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7723 3.4906 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8438 4.4581 -1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5343 3.9081 -1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4756 4.8920 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7134 4.4160 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7222 5.2945 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9691 4.7605 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0839 4.8941 -0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8250 3.7405 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6026 2.8608 -1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2327 1.6135 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0844 1.2104 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6887 -0.2220 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7579 -0.2330 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4079 -0.5659 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3654 2.1618 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7520 3.4308 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0997 4.3603 1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8129 5.0322 1.8954 P 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8159 3.9232 1.6638 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8263 5.3581 3.4958 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2784 6.5868 3.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8943 6.3492 1.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5509 6.6728 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3754 7.1515 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6351 6.2733 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2061 8.5950 -1.1175 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9071 9.3573 -0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6288 8.9738 -1.9505 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5094 3.5936 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3744 2.5355 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3816 4.7801 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8494 5.8563 1.2576 P 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4309 6.3201 -0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8885 4.7805 1.9075 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1348 5.3137 2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5143 6.8499 2.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7755 -6.3396 -1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6154 -6.6297 -2.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6325 -6.1723 -1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7120 -7.4209 -3.5322 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8267 -7.5287 -4.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3254 -7.9414 -3.9695 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9855 -5.0950 -0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4083 -5.4978 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2193 -4.2842 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7308 -5.5628 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5966 -5.6240 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8113 -4.7776 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9980 -2.8120 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9729 -0.2228 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2814 -1.9150 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9452 -4.1934 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6939 -5.7254 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3766 -4.5221 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2534 -6.2114 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7755 -4.5490 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7548 -2.5994 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8418 -0.4415 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6447 -2.2662 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4898 -4.5684 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2103 -5.6387 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4522 -5.8035 3.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9158 -6.5704 3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8601 -4.8007 3.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4745 0.1415 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1478 1.3926 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5564 -0.2935 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6454 1.2325 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7048 -0.5218 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2347 0.3204 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0169 0.5770 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4599 2.3716 -2.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4130 2.9701 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3775 3.7026 -2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8539 3.3431 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1653 5.3544 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8016 3.7268 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9141 3.1335 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0166 0.9326 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4452 0.6174 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3785 -1.1360 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3000 -0.1770 -2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7302 -0.4774 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2712 0.0856 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7896 -1.5955 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0869 1.9393 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4272 5.2253 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9169 3.8070 2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1904 6.5636 5.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2797 6.7462 3.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9438 7.4111 3.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3398 7.3552 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5531 6.6556 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9110 2.6134 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5972 5.4599 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0490 4.4094 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8622 4.5021 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0380 5.7544 3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4935 6.0622 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7493 -6.6935 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5375 -6.3889 -2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 1 0 + 26 30 1 0 + 22 31 1 0 + 31 32 1 0 + 31 33 1 0 + 31 34 1 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 2 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 49 51 1 0 + 48 52 2 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 2 0 + 55 57 1 0 + 57 58 1 0 + 55 59 1 0 + 42 60 2 0 + 60 61 1 0 + 61 62 2 0 + 61 63 1 0 + 63 64 2 0 + 63 65 1 0 + 37 66 2 0 + 66 67 1 0 + 66 68 1 0 + 68 69 1 0 + 69 70 2 0 + 69 71 1 0 + 71 72 1 0 + 69 73 1 0 + 16 74 1 0 + 74 75 2 0 + 75 76 1 0 + 75 77 1 0 + 77 78 2 0 + 77 79 1 0 + 3 80 1 0 + 11 6 2 0 + 76 14 2 0 + 49 8 1 0 + 24 19 2 0 + 67 34 2 0 + 62 40 1 0 + 53 45 2 0 + 1 81 1 0 + 1 82 1 0 + 1 83 1 0 + 5 84 1 0 + 5 85 1 0 + 7 86 1 0 + 9 87 1 0 + 10 88 1 0 + 13 89 1 0 + 13 90 1 0 + 15 91 1 0 + 17 92 1 0 + 17 93 1 0 + 20 94 1 0 + 21 95 1 0 + 23 96 1 0 + 25 97 1 0 + 25 98 1 0 + 29 99 1 0 + 29100 1 0 + 29101 1 0 + 32102 1 0 + 32103 1 0 + 32104 1 0 + 33105 1 0 + 33106 1 0 + 33107 1 0 + 35108 1 0 + 36109 1 0 + 39110 1 0 + 39111 1 0 + 41112 1 0 + 43113 1 0 + 43114 1 0 + 46115 1 0 + 47116 1 0 + 50117 1 0 + 50118 1 0 + 50119 1 0 + 51120 1 0 + 51121 1 0 + 51122 1 0 + 52123 1 0 + 54124 1 0 + 54125 1 0 + 58126 1 0 + 58127 1 0 + 58128 1 0 + 60129 1 0 + 62130 1 0 + 67131 1 0 + 68132 1 0 + 68133 1 0 + 72134 1 0 + 72135 1 0 + 72136 1 0 + 74137 1 0 + 76138 1 0 +M CHG 8 30 -1 59 -1 63 1 65 -1 73 -1 77 1 79 -1 80 -1 +M END diff --git a/structures_3d/RLWSPQKHOVJQDK-UHFFFAOYSA-J.xyz b/structures_3d/RLWSPQKHOVJQDK-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0c93afcd9bf2d52fe643cd66a590e6c3160a6fb4 --- /dev/null +++ b/structures_3d/RLWSPQKHOVJQDK-UHFFFAOYSA-J.xyz @@ -0,0 +1,140 @@ +138 + +C 6.366309 -5.331366 1.457876 +O 6.019419 -6.192462 0.396232 +P 6.745149 -5.939094 -1.044520 +O 6.838878 -7.274619 -1.747887 +C 5.450136 -4.943697 -1.912016 +C 5.011799 -3.617917 -1.331084 +C 5.963905 -2.595208 -1.142184 +C 5.621148 -1.337855 -0.602182 +C 4.287419 -1.154076 -0.195920 +C 3.320125 -2.134449 -0.430012 +C 3.682087 -3.356875 -0.993392 +O 2.704463 -4.241297 -1.356644 +C 2.077405 -4.878431 -0.237838 +C 0.726792 -5.395604 -0.698747 +C -0.442610 -5.116444 0.033433 +C -1.699360 -5.575059 -0.400845 +C -2.956320 -5.285541 0.396416 +O -4.019192 -4.929814 -0.487751 +C -4.575822 -3.691243 -0.333520 +C -3.830337 -2.548830 -0.039838 +C -4.451849 -1.299690 0.060527 +C -5.827331 -1.145227 -0.191141 +C -6.561832 -2.311222 -0.477432 +C -5.952671 -3.578681 -0.560662 +C -6.822096 -4.790211 -0.832009 +P -7.875251 -5.396112 0.543771 +O -8.881503 -4.326209 0.911393 +O -6.762116 -5.502961 1.730970 +C -7.283444 -5.679057 3.030532 +O -8.342433 -6.800130 0.222085 +C -6.514843 0.244892 -0.079890 +C -7.736960 0.375349 -1.024425 +C -7.049962 0.326982 1.370163 +C -5.566303 1.415048 -0.453979 +C -4.878893 1.402777 -1.682957 +C -3.984062 2.421577 -2.020254 +C -3.772335 3.490600 -1.146686 +O -2.843774 4.458096 -1.439416 +C -1.534297 3.908060 -1.618438 +C -0.475568 4.891965 -1.161427 +C 0.713392 4.415950 -0.579823 +C 1.722203 5.294490 -0.146973 +C 2.969129 4.760527 0.520449 +O 4.083887 4.894148 -0.369247 +C 4.824985 3.740477 -0.377131 +C 4.602644 2.860751 -1.439161 +C 5.232673 1.613535 -1.462293 +C 6.084450 1.210401 -0.416262 +C 6.688741 -0.221985 -0.405292 +C 7.757898 -0.233049 -1.529786 +C 7.407948 -0.565880 0.921478 +C 6.365355 2.161812 0.584839 +C 5.752021 3.430828 0.621564 +C 6.099656 4.360286 1.763165 +P 7.812883 5.032242 1.895400 +O 8.815933 3.923187 1.663816 +O 7.826253 5.358094 3.495775 +C 7.278437 6.586799 3.915751 +O 7.894258 6.349247 1.154711 +C 1.550854 6.672831 -0.333988 +C 0.375370 7.151486 -0.926730 +C -0.635083 6.273313 -1.341630 +N 0.206119 8.594954 -1.117505 +O 0.907102 9.357329 -0.436043 +O -0.628770 8.973768 -1.950500 +C -4.509371 3.593626 0.036981 +C -5.374396 2.535479 0.378678 +C -4.381579 4.780073 0.975967 +P -5.849350 5.856348 1.257561 +O -6.430877 6.320061 -0.060484 +O -6.888541 4.780473 1.907457 +C -8.134840 5.313653 2.307266 +O -5.514268 6.849875 2.349554 +C -1.775462 -6.339604 -1.577521 +C -0.615405 -6.629735 -2.302511 +C 0.632534 -6.172261 -1.866959 +N -0.712014 -7.420892 -3.532223 +O -1.826717 -7.528722 -4.070142 +O 0.325388 -7.941355 -3.969471 +O 7.985539 -5.095029 -0.840518 +H 7.408312 -5.497847 1.744645 +H 6.219268 -4.284205 1.188877 +H 5.730757 -5.562834 2.319420 +H 4.596612 -5.623967 -1.996537 +H 5.811331 -4.777590 -2.932107 +H 6.998022 -2.812005 -1.413505 +H 3.972889 -0.222789 0.269022 +H 2.281423 -1.915031 -0.216001 +H 1.945217 -4.193358 0.607183 +H 2.693913 -5.725402 0.091163 +H -0.376557 -4.522068 0.943780 +H -3.253401 -6.211392 0.905617 +H -2.775535 -4.549041 1.187833 +H -2.754848 -2.599422 0.100041 +H -3.841844 -0.441483 0.329690 +H -7.644664 -2.266247 -0.604970 +H -7.489820 -4.568370 -1.676242 +H -6.210327 -5.638710 -1.161607 +H -6.452177 -5.803545 3.724820 +H -7.915826 -6.570379 3.069343 +H -7.860084 -4.800727 3.330076 +H -7.474490 0.141491 -2.063794 +H -8.147776 1.392586 -1.008825 +H -8.556357 -0.293466 -0.736782 +H -7.645411 1.232534 1.535069 +H -7.704770 -0.521759 1.605701 +H -6.234685 0.320398 2.105701 +H -5.016851 0.577026 -2.378523 +H -3.459885 2.371596 -2.968891 +H -1.413015 2.970073 -1.056660 +H -1.377482 3.702581 -2.684195 +H 0.853877 3.343051 -0.451057 +H 3.165303 5.354391 1.422008 +H 2.801585 3.726773 0.849925 +H 3.914115 3.133529 -2.233337 +H 5.016560 0.932569 -2.283319 +H 8.445162 0.617443 -1.433069 +H 8.378454 -1.136008 -1.503061 +H 7.299980 -0.176984 -2.525134 +H 6.730175 -0.477388 1.780361 +H 8.271249 0.085581 1.101372 +H 7.789634 -1.595492 0.918937 +H 7.086930 1.939284 1.371405 +H 5.427242 5.225288 1.790363 +H 5.916886 3.807031 2.696034 +H 7.190421 6.563554 5.006377 +H 6.279741 6.746239 3.494313 +H 7.943811 7.411060 3.641606 +H 2.339805 7.355245 -0.016955 +H -1.553140 6.655592 -1.786789 +H -5.910951 2.613411 1.322416 +H -3.597176 5.459893 0.626200 +H -4.048969 4.409388 1.952723 +H -8.862170 4.502110 2.347017 +H -8.038040 5.754446 3.301975 +H -8.493462 6.062221 1.593680 +H -2.749339 -6.693508 -1.918077 +H 1.537536 -6.388868 -2.433771 diff --git a/structures_3d/RNISDHSYKZAWOK-UHFFFAOYSA-N.pdb b/structures_3d/RNISDHSYKZAWOK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b379beb9e851b26d68824890334d11a9329fb3ea --- /dev/null +++ b/structures_3d/RNISDHSYKZAWOK-UHFFFAOYSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 0.420 0.959 -0.729 1.00 0.00 C +HETATM 2 C2 UNL 1 1.715 1.242 -0.283 1.00 0.00 C +HETATM 3 C3 UNL 1 2.511 0.261 0.278 1.00 0.00 C +HETATM 4 C4 UNL 1 1.972 -1.018 0.381 1.00 0.00 C +HETATM 5 C5 UNL 1 0.688 -1.300 -0.061 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.098 -0.311 -0.620 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.462 -0.684 -1.071 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.450 -0.496 0.055 1.00 0.00 C +HETATM 9 N1 UNL 1 -2.522 0.843 0.533 1.00 0.00 N +HETATM 10 O1 UNL 1 3.802 0.507 0.731 1.00 0.00 O +HETATM 11 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 12 H1 UNL 1 -0.176 1.739 -1.161 1.00 0.00 H +HETATM 13 H2 UNL 1 2.143 2.229 -0.358 1.00 0.00 H +HETATM 14 H3 UNL 1 2.581 -1.789 0.816 1.00 0.00 H +HETATM 15 H4 UNL 1 0.299 -2.304 0.034 1.00 0.00 H +HETATM 16 H5 UNL 1 -1.476 -1.737 -1.393 1.00 0.00 H +HETATM 17 H6 UNL 1 -1.775 -0.055 -1.945 1.00 0.00 H +HETATM 18 H7 UNL 1 -3.463 -0.782 -0.290 1.00 0.00 H +HETATM 19 H8 UNL 1 -2.150 -1.154 0.878 1.00 0.00 H +HETATM 20 H9 UNL 1 -1.644 1.338 0.696 1.00 0.00 H +HETATM 21 H10 UNL 1 -3.354 1.387 0.298 1.00 0.00 H +HETATM 22 H11 UNL 1 4.440 1.125 0.274 1.00 0.00 H +HETATM 23 H12 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 2 6 12 +CONECT 2 3 13 +CONECT 3 4 4 10 +CONECT 4 5 14 +CONECT 5 6 6 15 +CONECT 6 7 +CONECT 7 8 16 17 +CONECT 8 9 18 19 +CONECT 9 20 21 +CONECT 10 22 +CONECT 11 23 +END diff --git a/structures_3d/RNISDHSYKZAWOK-UHFFFAOYSA-N.sdf b/structures_3d/RNISDHSYKZAWOK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d033c1c541ff1d2bcb2781a696d25fede9d6fe1b --- /dev/null +++ b/structures_3d/RNISDHSYKZAWOK-UHFFFAOYSA-N.sdf @@ -0,0 +1,50 @@ + + RDKit 3D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + 0.4202 0.9593 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7152 1.2417 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5111 0.2613 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9721 -1.0182 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6883 -1.2996 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0985 -0.3105 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4619 -0.6842 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4501 -0.4955 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5222 0.8427 0.5329 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8020 0.5070 0.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1762 1.7389 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1428 2.2286 -0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5806 -1.7890 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2994 -2.3038 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4756 -1.7373 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7751 -0.0548 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4632 -0.7819 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1503 -1.1539 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6437 1.3376 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3544 1.3867 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4396 1.1249 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 3 10 1 0 + 6 1 1 0 + 1 12 1 0 + 2 13 1 0 + 4 14 1 0 + 5 15 1 0 + 7 16 1 0 + 7 17 1 0 + 8 18 1 0 + 8 19 1 0 + 9 20 1 0 + 9 21 1 0 + 10 22 1 0 + 11 23 1 0 +M END diff --git a/structures_3d/RNISDHSYKZAWOK-UHFFFAOYSA-N.xyz b/structures_3d/RNISDHSYKZAWOK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e61b3e74e283ea75f16c046dd4be54e7a46adccd --- /dev/null +++ b/structures_3d/RNISDHSYKZAWOK-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C 0.420151 0.959300 -0.729439 +C 1.715228 1.241721 -0.283353 +C 2.511079 0.261307 0.277834 +C 1.972141 -1.018200 0.381246 +C 0.688295 -1.299603 -0.060614 +C -0.098499 -0.310518 -0.620347 +C -1.461880 -0.684208 -1.071010 +C -2.450147 -0.495510 0.054934 +N -2.522200 0.842678 0.532910 +O 3.802036 0.506955 0.731443 +Cl 0.682834 0.000000 0.000000 +H -0.176234 1.738856 -1.161137 +H 2.142784 2.228583 -0.358374 +H 2.580602 -1.788963 0.815597 +H 0.299380 -2.303759 0.034116 +H -1.475646 -1.737268 -1.392711 +H -1.775083 -0.054754 -1.945237 +H -3.463223 -0.781895 -0.290252 +H -2.150285 -1.153912 0.878356 +H -1.643657 1.337635 0.695932 +H -3.354418 1.386654 0.298300 +H 4.439578 1.124898 0.273998 +H -0.682834 0.000000 0.000000 diff --git a/structures_3d/ROFVEXUMMXZLPA-UHFFFAOYSA-N.pdb b/structures_3d/ROFVEXUMMXZLPA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..701b9e992570d76ae8ab1f4dae7053abd8f18fbb --- /dev/null +++ b/structures_3d/ROFVEXUMMXZLPA-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 -2.993 0.452 -0.514 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.476 -0.496 0.375 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.555 -1.228 1.097 1.00 0.00 C +HETATM 4 N1 UNL 1 -1.219 -1.071 0.986 1.00 0.00 N +HETATM 5 C4 UNL 1 -0.733 -0.142 0.115 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.615 0.632 -0.647 1.00 0.00 C +HETATM 7 C6 UNL 1 0.754 -0.019 0.039 1.00 0.00 C +HETATM 8 C7 UNL 1 1.415 0.883 -0.801 1.00 0.00 C +HETATM 9 C8 UNL 1 2.811 0.933 -0.810 1.00 0.00 C +HETATM 10 C9 UNL 1 3.530 0.085 0.018 1.00 0.00 C +HETATM 11 C10 UNL 1 2.819 -0.782 0.823 1.00 0.00 C +HETATM 12 N2 UNL 1 1.471 -0.848 0.848 1.00 0.00 N +HETATM 13 H1 UNL 1 -3.682 1.051 -1.103 1.00 0.00 H +HETATM 14 H2 UNL 1 -4.539 -0.661 0.502 1.00 0.00 H +HETATM 15 H3 UNL 1 -2.870 -1.985 1.809 1.00 0.00 H +HETATM 16 H4 UNL 1 -1.262 1.379 -1.348 1.00 0.00 H +HETATM 17 H5 UNL 1 0.876 1.556 -1.457 1.00 0.00 H +HETATM 18 H6 UNL 1 3.329 1.632 -1.461 1.00 0.00 H +HETATM 19 H7 UNL 1 4.613 0.098 0.036 1.00 0.00 H +HETATM 20 H8 UNL 1 3.325 -1.471 1.494 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 15 +CONECT 4 5 +CONECT 5 6 6 7 +CONECT 6 16 +CONECT 7 8 8 12 +CONECT 8 9 17 +CONECT 9 10 10 18 +CONECT 10 11 19 +CONECT 11 12 12 20 +END diff --git a/structures_3d/ROFVEXUMMXZLPA-UHFFFAOYSA-N.sdf b/structures_3d/ROFVEXUMMXZLPA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..07246c8ff9ab0d28244278940a70a0d079b44084 --- /dev/null +++ b/structures_3d/ROFVEXUMMXZLPA-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -2.9935 0.4520 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4757 -0.4958 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5549 -1.2275 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2189 -1.0709 0.9856 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7330 -0.1421 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6148 0.6320 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7542 -0.0187 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4153 0.8832 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8111 0.9333 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5298 0.0851 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8195 -0.7818 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4715 -0.8477 0.8485 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6824 1.0507 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5391 -0.6609 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8704 -1.9845 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2623 1.3785 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8759 1.5557 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3292 1.6320 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6132 0.0981 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3253 -1.4707 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 6 1 1 0 + 12 7 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 6 16 1 0 + 8 17 1 0 + 9 18 1 0 + 10 19 1 0 + 11 20 1 0 +M END diff --git a/structures_3d/ROFVEXUMMXZLPA-UHFFFAOYSA-N.xyz b/structures_3d/ROFVEXUMMXZLPA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5a11780b0002300ad35992bcac356fb9d6d2d240 --- /dev/null +++ b/structures_3d/ROFVEXUMMXZLPA-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C -2.993467 0.452029 -0.514123 +C -3.475706 -0.495797 0.374887 +C -2.554938 -1.227536 1.097364 +N -1.218853 -1.070881 0.985575 +C -0.733044 -0.142057 0.114749 +C -1.614764 0.631960 -0.646917 +C 0.754212 -0.018718 0.038931 +C 1.415277 0.883182 -0.801448 +C 2.811073 0.933298 -0.810136 +C 3.529778 0.085117 0.017704 +C 2.819493 -0.781813 0.823406 +N 1.471462 -0.847738 0.848462 +H -3.682353 1.050676 -1.103404 +H -4.539137 -0.660860 0.502301 +H -2.870354 -1.984513 1.809331 +H -1.262251 1.378531 -1.347868 +H 0.875912 1.555718 -1.456997 +H 3.329170 1.631987 -1.460985 +H 4.613233 0.098101 0.035642 +H 3.325257 -1.470685 1.493523 diff --git a/structures_3d/ROHFNLRQFUQHCH-YFKPBYRVSA-N.pdb b/structures_3d/ROHFNLRQFUQHCH-YFKPBYRVSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..635bdf42dac4339e0cb0f2588bec8c35efc00806 --- /dev/null +++ b/structures_3d/ROHFNLRQFUQHCH-YFKPBYRVSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 -2.232 -1.068 0.810 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.236 -0.352 -0.108 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.493 1.153 -0.061 1.00 0.00 C +HETATM 4 C4 UNL 1 0.206 -0.753 0.281 1.00 0.00 C +HETATM 5 C5 UNL 1 1.296 -0.216 -0.664 1.00 0.00 C +HETATM 6 C6 UNL 1 1.722 1.238 -0.412 1.00 0.00 C +HETATM 7 O1 UNL 1 2.262 1.960 -1.240 1.00 0.00 O +HETATM 8 O2 UNL 1 1.547 1.679 0.847 1.00 0.00 O +HETATM 9 N1 UNL 1 2.504 -1.065 -0.555 1.00 0.00 N +HETATM 10 H1 UNL 1 -2.105 -2.154 0.753 1.00 0.00 H +HETATM 11 H2 UNL 1 -2.099 -0.764 1.854 1.00 0.00 H +HETATM 12 H3 UNL 1 -3.263 -0.840 0.520 1.00 0.00 H +HETATM 13 H4 UNL 1 -1.425 -0.697 -1.133 1.00 0.00 H +HETATM 14 H5 UNL 1 -0.904 1.681 -0.817 1.00 0.00 H +HETATM 15 H6 UNL 1 -1.253 1.568 0.923 1.00 0.00 H +HETATM 16 H7 UNL 1 -2.546 1.372 -0.269 1.00 0.00 H +HETATM 17 H8 UNL 1 0.406 -0.461 1.320 1.00 0.00 H +HETATM 18 H9 UNL 1 0.243 -1.851 0.267 1.00 0.00 H +HETATM 19 H10 UNL 1 0.929 -0.269 -1.696 1.00 0.00 H +HETATM 20 H11 UNL 1 1.959 2.567 0.845 1.00 0.00 H +HETATM 21 H12 UNL 1 2.278 -2.011 -0.855 1.00 0.00 H +HETATM 22 H13 UNL 1 3.203 -0.717 -1.215 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 4 13 +CONECT 3 14 15 16 +CONECT 4 5 17 18 +CONECT 5 6 9 19 +CONECT 6 7 7 8 +CONECT 8 20 +CONECT 9 21 22 +END diff --git a/structures_3d/ROHFNLRQFUQHCH-YFKPBYRVSA-N.sdf b/structures_3d/ROHFNLRQFUQHCH-YFKPBYRVSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..67a6d20b56b8da0f8f2e15673e9b5229ae55a6c7 --- /dev/null +++ b/structures_3d/ROHFNLRQFUQHCH-YFKPBYRVSA-N.sdf @@ -0,0 +1,48 @@ + + RDKit 3D + + 22 21 0 0 0 0 0 0 0 0999 V2000 + -2.2322 -1.0680 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2356 -0.3524 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4926 1.1525 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2057 -0.7527 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2955 -0.2157 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7215 1.2382 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2620 1.9596 -1.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5473 1.6789 0.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5045 -1.0645 -0.5551 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1049 -2.1542 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0988 -0.7643 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2633 -0.8400 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4248 -0.6966 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9044 1.6811 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2527 1.5677 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5459 1.3721 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4060 -0.4606 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2433 -1.8514 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9295 -0.2686 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9595 2.5669 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2776 -2.0112 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2029 -0.7168 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 8 20 1 0 + 9 21 1 0 + 9 22 1 0 +M END diff --git a/structures_3d/ROHFNLRQFUQHCH-YFKPBYRVSA-N.xyz b/structures_3d/ROHFNLRQFUQHCH-YFKPBYRVSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ee15db5e60060bfd6d94afe371efda7e9cb91259 --- /dev/null +++ b/structures_3d/ROHFNLRQFUQHCH-YFKPBYRVSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C -2.232234 -1.067969 0.810062 +C -1.235595 -0.352417 -0.108043 +C -1.492585 1.152510 -0.061352 +C 0.205749 -0.752668 0.281060 +C 1.295521 -0.215683 -0.663623 +C 1.721544 1.238164 -0.411892 +O 2.261977 1.959590 -1.240079 +O 1.547322 1.678870 0.847491 +N 2.504450 -1.064542 -0.555072 +H -2.104947 -2.154240 0.753330 +H -2.098763 -0.764261 1.854005 +H -3.263341 -0.839976 0.519527 +H -1.424794 -0.696613 -1.133002 +H -0.904438 1.681126 -0.816566 +H -1.252747 1.567664 0.922930 +H -2.545858 1.372079 -0.268582 +H 0.406032 -0.460594 1.319617 +H 0.243304 -1.851379 0.267363 +H 0.929479 -0.268585 -1.696053 +H 1.959490 2.566902 0.845087 +H 2.277571 -2.011191 -0.855210 +H 3.202864 -0.716788 -1.215117 diff --git a/structures_3d/ROIFCFXETYNANL-UHFFFAOYSA-N.pdb b/structures_3d/ROIFCFXETYNANL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2cddb7ed950c104cdf467c43d11c4f46686fb607 --- /dev/null +++ b/structures_3d/ROIFCFXETYNANL-UHFFFAOYSA-N.pdb @@ -0,0 +1,142 @@ +HETATM 1 O1 UNL 1 -1.407 -0.298 2.644 1.00 0.00 O +HETATM 2 C1 UNL 1 -0.106 -0.267 2.211 1.00 0.00 C +HETATM 3 C2 UNL 1 0.510 0.992 2.178 1.00 0.00 C +HETATM 4 C3 UNL 1 1.842 1.088 1.738 1.00 0.00 C +HETATM 5 C4 UNL 1 2.548 -0.036 1.313 1.00 0.00 C +HETATM 6 C5 UNL 1 1.917 -1.278 1.352 1.00 0.00 C +HETATM 7 C6 UNL 1 0.581 -1.418 1.793 1.00 0.00 C +HETATM 8 C7 UNL 1 0.009 -2.823 1.809 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.332 -3.088 1.145 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.184 -4.030 1.752 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.415 -4.343 1.173 1.00 0.00 C +HETATM 12 C11 UNL 1 -3.814 -3.749 -0.023 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.983 -2.813 -0.657 1.00 0.00 C +HETATM 14 C13 UNL 1 -1.749 -2.495 -0.060 1.00 0.00 C +HETATM 15 O2 UNL 1 -0.921 -1.592 -0.664 1.00 0.00 O +HETATM 16 C14 UNL 1 -3.463 -2.148 -1.933 1.00 0.00 C +HETATM 17 C15 UNL 1 -4.324 -0.935 -1.644 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.772 0.353 -1.517 1.00 0.00 C +HETATM 19 C17 UNL 1 -4.533 1.447 -1.080 1.00 0.00 C +HETATM 20 C18 UNL 1 -4.017 2.867 -0.936 1.00 0.00 C +HETATM 21 C19 UNL 1 -2.609 3.113 -0.439 1.00 0.00 C +HETATM 22 C20 UNL 1 -2.127 2.587 0.773 1.00 0.00 C +HETATM 23 C21 UNL 1 -0.833 2.882 1.238 1.00 0.00 C +HETATM 24 C22 UNL 1 -0.248 2.266 2.493 1.00 0.00 C +HETATM 25 C23 UNL 1 -0.022 3.734 0.470 1.00 0.00 C +HETATM 26 C24 UNL 1 -0.489 4.257 -0.736 1.00 0.00 C +HETATM 27 C25 UNL 1 -1.771 3.953 -1.195 1.00 0.00 C +HETATM 28 S1 UNL 1 0.588 5.293 -1.686 1.00 0.00 S +HETATM 29 O3 UNL 1 1.883 4.650 -1.743 1.00 0.00 O +HETATM 30 O4 UNL 1 -0.111 5.720 -2.879 1.00 0.00 O +HETATM 31 O5 UNL 1 0.735 6.625 -0.786 1.00 0.00 O +HETATM 32 O6 UNL 1 -2.963 1.780 1.496 1.00 0.00 O +HETATM 33 C26 UNL 1 -5.901 1.236 -0.822 1.00 0.00 C +HETATM 34 C27 UNL 1 -6.470 -0.030 -0.979 1.00 0.00 C +HETATM 35 C28 UNL 1 -5.694 -1.113 -1.390 1.00 0.00 C +HETATM 36 S2 UNL 1 -8.189 -0.249 -0.611 1.00 0.00 S +HETATM 37 O7 UNL 1 -8.932 0.694 -1.417 1.00 0.00 O +HETATM 38 O8 UNL 1 -8.481 -1.666 -0.623 1.00 0.00 O +HETATM 39 O9 UNL 1 -8.314 0.192 0.935 1.00 0.00 O +HETATM 40 O10 UNL 1 -2.449 0.518 -1.820 1.00 0.00 O +HETATM 41 S3 UNL 1 -4.475 -5.505 1.988 1.00 0.00 S +HETATM 42 O11 UNL 1 -4.795 -4.957 3.287 1.00 0.00 O +HETATM 43 O12 UNL 1 -5.506 -5.919 1.061 1.00 0.00 O +HETATM 44 O13 UNL 1 -3.550 -6.808 2.207 1.00 0.00 O +HETATM 45 N1 UNL 1 3.850 0.177 0.818 1.00 0.00 N +HETATM 46 C29 UNL 1 4.744 -0.769 0.355 1.00 0.00 C +HETATM 47 O14 UNL 1 4.631 -1.986 0.433 1.00 0.00 O +HETATM 48 C30 UNL 1 5.977 -0.207 -0.268 1.00 0.00 C +HETATM 49 C31 UNL 1 5.955 0.993 -0.990 1.00 0.00 C +HETATM 50 C32 UNL 1 7.134 1.490 -1.553 1.00 0.00 C +HETATM 51 C33 UNL 1 8.343 0.791 -1.421 1.00 0.00 C +HETATM 52 C34 UNL 1 8.362 -0.434 -0.713 1.00 0.00 C +HETATM 53 C35 UNL 1 7.174 -0.922 -0.148 1.00 0.00 C +HETATM 54 C36 UNL 1 9.570 -1.139 -0.592 1.00 0.00 C +HETATM 55 C37 UNL 1 10.746 -0.641 -1.156 1.00 0.00 C +HETATM 56 C38 UNL 1 10.729 0.567 -1.850 1.00 0.00 C +HETATM 57 C39 UNL 1 9.533 1.278 -1.985 1.00 0.00 C +HETATM 58 H1 UNL 1 -1.732 -1.213 2.591 1.00 0.00 H +HETATM 59 H2 UNL 1 2.315 2.067 1.700 1.00 0.00 H +HETATM 60 H3 UNL 1 2.444 -2.166 1.012 1.00 0.00 H +HETATM 61 H4 UNL 1 -0.052 -3.104 2.870 1.00 0.00 H +HETATM 62 H5 UNL 1 0.719 -3.528 1.357 1.00 0.00 H +HETATM 63 H6 UNL 1 -1.893 -4.521 2.681 1.00 0.00 H +HETATM 64 H7 UNL 1 -4.777 -4.007 -0.461 1.00 0.00 H +HETATM 65 H8 UNL 1 -1.443 -0.785 -0.869 1.00 0.00 H +HETATM 66 H9 UNL 1 -2.618 -1.888 -2.582 1.00 0.00 H +HETATM 67 H10 UNL 1 -4.042 -2.871 -2.525 1.00 0.00 H +HETATM 68 H11 UNL 1 -4.674 3.424 -0.256 1.00 0.00 H +HETATM 69 H12 UNL 1 -4.146 3.339 -1.920 1.00 0.00 H +HETATM 70 H13 UNL 1 0.431 2.985 2.973 1.00 0.00 H +HETATM 71 H14 UNL 1 -1.022 2.091 3.250 1.00 0.00 H +HETATM 72 H15 UNL 1 0.985 3.978 0.804 1.00 0.00 H +HETATM 73 H16 UNL 1 -2.124 4.369 -2.136 1.00 0.00 H +HETATM 74 H17 UNL 1 0.364 7.374 -1.302 1.00 0.00 H +HETATM 75 H18 UNL 1 -2.414 1.114 1.961 1.00 0.00 H +HETATM 76 H19 UNL 1 -6.530 2.065 -0.497 1.00 0.00 H +HETATM 77 H20 UNL 1 -6.145 -2.099 -1.487 1.00 0.00 H +HETATM 78 H21 UNL 1 -8.550 -0.604 1.456 1.00 0.00 H +HETATM 79 H22 UNL 1 -2.403 0.549 -2.797 1.00 0.00 H +HETATM 80 H23 UNL 1 -4.026 -7.577 1.823 1.00 0.00 H +HETATM 81 H24 UNL 1 4.162 1.139 0.818 1.00 0.00 H +HETATM 82 H25 UNL 1 5.029 1.539 -1.157 1.00 0.00 H +HETATM 83 H26 UNL 1 7.095 2.424 -2.112 1.00 0.00 H +HETATM 84 H27 UNL 1 7.176 -1.867 0.395 1.00 0.00 H +HETATM 85 H28 UNL 1 9.604 -2.087 -0.058 1.00 0.00 H +HETATM 86 H29 UNL 1 11.674 -1.198 -1.056 1.00 0.00 H +HETATM 87 H30 UNL 1 11.644 0.955 -2.290 1.00 0.00 H +HETATM 88 H31 UNL 1 9.539 2.217 -2.533 1.00 0.00 H +CONECT 1 2 58 +CONECT 2 3 7 7 +CONECT 3 4 4 24 +CONECT 4 5 59 +CONECT 5 6 6 45 +CONECT 6 7 60 +CONECT 7 8 +CONECT 8 9 61 62 +CONECT 9 10 10 14 +CONECT 10 11 63 +CONECT 11 12 12 41 +CONECT 12 13 64 +CONECT 13 14 14 16 +CONECT 14 15 +CONECT 15 65 +CONECT 16 17 66 67 +CONECT 17 18 35 35 +CONECT 18 19 19 40 +CONECT 19 20 33 +CONECT 20 21 68 69 +CONECT 21 22 22 27 +CONECT 22 23 32 +CONECT 23 24 25 25 +CONECT 24 70 71 +CONECT 25 26 72 +CONECT 26 27 27 28 +CONECT 27 73 +CONECT 28 29 29 30 30 +CONECT 28 31 +CONECT 31 74 +CONECT 32 75 +CONECT 33 34 34 76 +CONECT 34 35 36 +CONECT 35 77 +CONECT 36 37 37 38 38 +CONECT 36 39 +CONECT 39 78 +CONECT 40 79 +CONECT 41 42 42 43 43 +CONECT 41 44 +CONECT 44 80 +CONECT 45 46 81 +CONECT 46 47 47 48 +CONECT 48 49 53 53 +CONECT 49 50 50 82 +CONECT 50 51 83 +CONECT 51 52 57 57 +CONECT 52 53 54 54 +CONECT 53 84 +CONECT 54 55 85 +CONECT 55 56 56 86 +CONECT 56 57 87 +CONECT 57 88 +END diff --git a/structures_3d/ROIFCFXETYNANL-UHFFFAOYSA-N.sdf b/structures_3d/ROIFCFXETYNANL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..34ae2e61e4338278edd141f22a2bb13eea9ce157 --- /dev/null +++ b/structures_3d/ROIFCFXETYNANL-UHFFFAOYSA-N.sdf @@ -0,0 +1,187 @@ + + RDKit 3D + + 88 94 0 0 0 0 0 0 0 0999 V2000 + -1.4070 -0.2982 2.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1063 -0.2670 2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9924 2.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8418 1.0885 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5481 -0.0362 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9168 -1.2778 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5809 -1.4184 1.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0087 -2.8230 1.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3322 -3.0884 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1836 -4.0301 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4153 -4.3429 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8144 -3.7492 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9826 -2.8129 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7492 -2.4945 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9215 -1.5915 -0.6635 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4635 -2.1483 -1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3240 -0.9350 -1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7715 0.3531 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5327 1.4473 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0171 2.8666 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6087 3.1132 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1272 2.5874 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8332 2.8823 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2477 2.2656 2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0217 3.7340 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4894 4.2566 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7708 3.9533 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5881 5.2930 -1.6858 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8834 4.6503 -1.7428 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1107 5.7196 -2.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7348 6.6250 -0.7865 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9631 1.7801 1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9008 1.2361 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4697 -0.0302 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6941 -1.1126 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1894 -0.2489 -0.6114 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9320 0.6943 -1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4811 -1.6664 -0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3136 0.1919 0.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4487 0.5181 -1.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4755 -5.5053 1.9885 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7953 -4.9574 3.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5063 -5.9186 1.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5504 -6.8077 2.2065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8502 0.1772 0.8184 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7435 -0.7690 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6307 -1.9862 0.4331 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9773 -0.2066 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9551 0.9926 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1337 1.4903 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3426 0.7913 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3621 -0.4342 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1737 -0.9223 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5703 -1.1395 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7459 -0.6406 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 0.5666 -1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5328 1.2776 -1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7320 -1.2128 2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3148 2.0670 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4440 -2.1660 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0519 -3.1036 2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7186 -3.5281 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8934 -4.5208 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7770 -4.0068 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4431 -0.7847 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6176 -1.8879 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0417 -2.8712 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6743 3.4240 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1461 3.3391 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4308 2.9847 2.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0218 2.0911 3.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9854 3.9781 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1242 4.3693 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3641 7.3736 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4137 1.1142 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5297 2.0653 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1452 -2.0994 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5496 -0.6038 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4032 0.5487 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0260 -7.5771 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1625 1.1391 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0286 1.5389 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0951 2.4245 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1762 -1.8670 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6039 -2.0873 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6741 -1.1981 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6435 0.9549 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5392 2.2172 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 23 25 2 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 2 0 + 28 30 2 0 + 28 31 1 0 + 22 32 1 0 + 19 33 1 0 + 33 34 2 0 + 34 35 1 0 + 34 36 1 0 + 36 37 2 0 + 36 38 2 0 + 36 39 1 0 + 18 40 1 0 + 11 41 1 0 + 41 42 2 0 + 41 43 2 0 + 41 44 1 0 + 5 45 1 0 + 45 46 1 0 + 46 47 2 0 + 46 48 1 0 + 48 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 52 54 2 0 + 54 55 1 0 + 55 56 2 0 + 56 57 1 0 + 7 2 2 0 + 14 9 1 0 + 35 17 2 0 + 53 48 2 0 + 24 3 1 0 + 57 51 2 0 + 27 21 1 0 + 1 58 1 0 + 4 59 1 0 + 6 60 1 0 + 8 61 1 0 + 8 62 1 0 + 10 63 1 0 + 12 64 1 0 + 15 65 1 0 + 16 66 1 0 + 16 67 1 0 + 20 68 1 0 + 20 69 1 0 + 24 70 1 0 + 24 71 1 0 + 25 72 1 0 + 27 73 1 0 + 31 74 1 0 + 32 75 1 0 + 33 76 1 0 + 35 77 1 0 + 39 78 1 0 + 40 79 1 0 + 44 80 1 0 + 45 81 1 0 + 49 82 1 0 + 50 83 1 0 + 53 84 1 0 + 54 85 1 0 + 55 86 1 0 + 56 87 1 0 + 57 88 1 0 +M END diff --git a/structures_3d/ROIFCFXETYNANL-UHFFFAOYSA-N.xyz b/structures_3d/ROIFCFXETYNANL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d093675437de6b48f3d7c223485059e8b248daef --- /dev/null +++ b/structures_3d/ROIFCFXETYNANL-UHFFFAOYSA-N.xyz @@ -0,0 +1,90 @@ +88 + +O -1.407034 -0.298249 2.643720 +C -0.106274 -0.267038 2.211333 +C 0.510424 0.992416 2.177881 +C 1.841827 1.088486 1.738354 +C 2.548079 -0.036180 1.312594 +C 1.916819 -1.277835 1.351727 +C 0.580925 -1.418388 1.792538 +C 0.008657 -2.823047 1.809185 +C -1.332156 -3.088387 1.144821 +C -2.183602 -4.030069 1.752062 +C -3.415296 -4.342875 1.173386 +C -3.814407 -3.749174 -0.022855 +C -2.982597 -2.812913 -0.657262 +C -1.749225 -2.494544 -0.060353 +O -0.921480 -1.591508 -0.663512 +C -3.463470 -2.148333 -1.932980 +C -4.323978 -0.935022 -1.643825 +C -3.771541 0.353144 -1.517219 +C -4.532693 1.447288 -1.079791 +C -4.017126 2.866586 -0.936221 +C -2.608687 3.113226 -0.439384 +C -2.127169 2.587350 0.772676 +C -0.833190 2.882319 1.238403 +C -0.247676 2.265609 2.493442 +C -0.021676 3.734025 0.469659 +C -0.489424 4.256570 -0.736396 +C -1.770776 3.953346 -1.194500 +S 0.588081 5.292982 -1.685815 +O 1.883443 4.650318 -1.742760 +O -0.110676 5.719596 -2.879332 +O 0.734804 6.625025 -0.786453 +O -2.963086 1.780092 1.496489 +C -5.900840 1.236064 -0.822260 +C -6.469734 -0.030179 -0.979243 +C -5.694069 -1.112564 -1.389808 +S -8.189424 -0.248924 -0.611421 +O -8.931977 0.694276 -1.416635 +O -8.481115 -1.666410 -0.623122 +O -8.313629 0.191905 0.934831 +O -2.448680 0.518112 -1.819642 +S -4.475458 -5.505294 1.988485 +O -4.795274 -4.957404 3.286739 +O -5.506321 -5.918633 1.061473 +O -3.550404 -6.807711 2.206521 +N 3.850158 0.177240 0.818375 +C 4.743542 -0.769029 0.354746 +O 4.630713 -1.986208 0.433085 +C 5.977268 -0.206604 -0.267531 +C 5.955147 0.992592 -0.990043 +C 7.133705 1.490276 -1.552949 +C 8.342592 0.791259 -1.421336 +C 8.362136 -0.434248 -0.713499 +C 7.173661 -0.922277 -0.147687 +C 9.570262 -1.139476 -0.591836 +C 10.745904 -0.640587 -1.155687 +C 10.728806 0.566626 -1.849646 +C 9.532833 1.277604 -1.984523 +H -1.732040 -1.212763 2.590787 +H 2.314821 2.066972 1.700155 +H 2.444020 -2.166036 1.012102 +H -0.051876 -3.103566 2.870476 +H 0.718584 -3.528073 1.357149 +H -1.893354 -4.520811 2.681201 +H -4.777046 -4.006843 -0.461035 +H -1.443137 -0.784748 -0.868974 +H -2.617559 -1.887869 -2.581698 +H -4.041650 -2.871235 -2.524706 +H -4.674298 3.423975 -0.255743 +H -4.146134 3.339060 -1.920270 +H 0.430781 2.984667 2.973251 +H -1.021783 2.091064 3.250499 +H 0.985434 3.978057 0.803777 +H -2.124161 4.369295 -2.136443 +H 0.364066 7.373587 -1.302091 +H -2.413651 1.114213 1.960518 +H -6.529669 2.065276 -0.497266 +H -6.145227 -2.099450 -1.487255 +H -8.549621 -0.603752 1.456207 +H -2.403230 0.548694 -2.796832 +H -4.025964 -7.577100 1.822510 +H 4.162494 1.139110 0.817765 +H 5.028560 1.538901 -1.156577 +H 7.095090 2.424483 -2.112410 +H 7.176153 -1.866991 0.395241 +H 9.603889 -2.087278 -0.058369 +H 11.674108 -1.198136 -1.056397 +H 11.643545 0.954897 -2.290046 +H 9.539233 2.217177 -2.532527 diff --git a/structures_3d/ROLGLFYXXCCYCH-UHFFFAOYSA-I.pdb b/structures_3d/ROLGLFYXXCCYCH-UHFFFAOYSA-I.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a7ae2b9b5ade603b3b3e6762b2bc2002f0abbd53 --- /dev/null +++ b/structures_3d/ROLGLFYXXCCYCH-UHFFFAOYSA-I.pdb @@ -0,0 +1,156 @@ +HETATM 1 O1 UNL 1 0.963 -2.976 1.948 1.00 0.00 O +HETATM 2 C1 UNL 1 0.483 -3.601 0.827 1.00 0.00 C +HETATM 3 C2 UNL 1 1.337 -4.009 -0.209 1.00 0.00 C +HETATM 4 C3 UNL 1 0.768 -4.716 -1.291 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.602 -5.007 -1.358 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.429 -4.549 -0.325 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.906 -3.826 0.760 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.848 -3.316 1.839 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.017 -2.442 1.400 1.00 0.00 C +HETATM 10 C9 UNL 1 -4.285 -2.671 1.976 1.00 0.00 C +HETATM 11 C10 UNL 1 -5.390 -1.848 1.693 1.00 0.00 C +HETATM 12 C11 UNL 1 -5.200 -0.752 0.831 1.00 0.00 C +HETATM 13 C12 UNL 1 -3.954 -0.495 0.214 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.880 -1.360 0.518 1.00 0.00 C +HETATM 15 O2 UNL 1 -1.659 -1.143 -0.064 1.00 0.00 O +HETATM 16 C14 UNL 1 -3.884 0.564 -0.882 1.00 0.00 C +HETATM 17 C15 UNL 1 -3.180 1.907 -0.740 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.488 2.872 -1.729 1.00 0.00 C +HETATM 19 C17 UNL 1 -2.829 4.111 -1.822 1.00 0.00 C +HETATM 20 C18 UNL 1 -1.843 4.408 -0.873 1.00 0.00 C +HETATM 21 C19 UNL 1 -1.490 3.477 0.120 1.00 0.00 C +HETATM 22 C20 UNL 1 -2.154 2.231 0.152 1.00 0.00 C +HETATM 23 O3 UNL 1 -1.740 1.285 1.042 1.00 0.00 O +HETATM 24 C21 UNL 1 -0.377 3.828 1.096 1.00 0.00 C +HETATM 25 C22 UNL 1 1.036 3.698 0.548 1.00 0.00 C +HETATM 26 C23 UNL 1 1.566 2.483 0.066 1.00 0.00 C +HETATM 27 C24 UNL 1 2.851 2.422 -0.498 1.00 0.00 C +HETATM 28 C25 UNL 1 3.371 1.210 -1.254 1.00 0.00 C +HETATM 29 C26 UNL 1 3.726 -0.030 -0.456 1.00 0.00 C +HETATM 30 C27 UNL 1 2.981 -1.225 -0.565 1.00 0.00 C +HETATM 31 C28 UNL 1 3.425 -2.419 0.028 1.00 0.00 C +HETATM 32 C29 UNL 1 2.840 -3.806 -0.212 1.00 0.00 C +HETATM 33 C30 UNL 1 4.616 -2.366 0.794 1.00 0.00 C +HETATM 34 C31 UNL 1 5.360 -1.185 0.950 1.00 0.00 C +HETATM 35 C32 UNL 1 4.903 -0.024 0.311 1.00 0.00 C +HETATM 36 C33 UNL 1 6.623 -1.148 1.785 1.00 0.00 C +HETATM 37 S1 UNL 1 7.999 -2.036 1.039 1.00 0.00 S +HETATM 38 O4 UNL 1 8.217 -1.394 -0.260 1.00 0.00 O +HETATM 39 O5 UNL 1 7.571 -3.436 0.983 1.00 0.00 O +HETATM 40 O6 UNL 1 9.089 -1.804 1.991 1.00 0.00 O1- +HETATM 41 O7 UNL 1 1.827 -1.145 -1.293 1.00 0.00 O +HETATM 42 C34 UNL 1 3.638 3.594 -0.496 1.00 0.00 C +HETATM 43 C35 UNL 1 3.150 4.817 0.002 1.00 0.00 C +HETATM 44 C36 UNL 1 1.846 4.854 0.514 1.00 0.00 C +HETATM 45 C37 UNL 1 3.970 6.080 -0.176 1.00 0.00 C +HETATM 46 S2 UNL 1 4.502 6.862 1.340 1.00 0.00 S +HETATM 47 O8 UNL 1 5.331 7.971 0.852 1.00 0.00 O +HETATM 48 O9 UNL 1 3.278 7.302 2.007 1.00 0.00 O +HETATM 49 O10 UNL 1 5.263 5.836 2.046 1.00 0.00 O1- +HETATM 50 O11 UNL 1 0.781 1.366 0.160 1.00 0.00 O +HETATM 51 C38 UNL 1 -3.037 5.031 -3.010 1.00 0.00 C +HETATM 52 S3 UNL 1 -4.667 5.767 -3.135 1.00 0.00 S +HETATM 53 O12 UNL 1 -4.834 6.545 -1.911 1.00 0.00 O +HETATM 54 O13 UNL 1 -5.596 4.646 -3.298 1.00 0.00 O +HETATM 55 O14 UNL 1 -4.557 6.593 -4.344 1.00 0.00 O1- +HETATM 56 C39 UNL 1 -6.791 -2.224 2.142 1.00 0.00 C +HETATM 57 S4 UNL 1 -7.088 -2.179 3.909 1.00 0.00 S +HETATM 58 O15 UNL 1 -6.906 -0.778 4.292 1.00 0.00 O +HETATM 59 O16 UNL 1 -6.136 -3.118 4.513 1.00 0.00 O +HETATM 60 O17 UNL 1 -8.483 -2.632 4.002 1.00 0.00 O1- +HETATM 61 C40 UNL 1 -1.205 -5.700 -2.558 1.00 0.00 C +HETATM 62 S5 UNL 1 -0.691 -7.413 -2.760 1.00 0.00 S +HETATM 63 O18 UNL 1 -1.463 -7.852 -3.931 1.00 0.00 O +HETATM 64 O19 UNL 1 0.750 -7.362 -3.010 1.00 0.00 O +HETATM 65 O20 UNL 1 -1.083 -8.086 -1.523 1.00 0.00 O1- +HETATM 66 H1 UNL 1 1.863 -2.651 1.800 1.00 0.00 H +HETATM 67 H2 UNL 1 1.405 -5.065 -2.103 1.00 0.00 H +HETATM 68 H3 UNL 1 -2.500 -4.738 -0.371 1.00 0.00 H +HETATM 69 H4 UNL 1 -1.305 -2.741 2.599 1.00 0.00 H +HETATM 70 H5 UNL 1 -2.222 -4.206 2.363 1.00 0.00 H +HETATM 71 H6 UNL 1 -4.409 -3.513 2.656 1.00 0.00 H +HETATM 72 H7 UNL 1 -6.051 -0.114 0.592 1.00 0.00 H +HETATM 73 H8 UNL 1 -1.578 -0.171 -0.073 1.00 0.00 H +HETATM 74 H9 UNL 1 -4.921 0.790 -1.163 1.00 0.00 H +HETATM 75 H10 UNL 1 -3.460 0.069 -1.763 1.00 0.00 H +HETATM 76 H11 UNL 1 -4.249 2.636 -2.479 1.00 0.00 H +HETATM 77 H12 UNL 1 -1.322 5.359 -0.934 1.00 0.00 H +HETATM 78 H13 UNL 1 -0.775 1.399 1.169 1.00 0.00 H +HETATM 79 H14 UNL 1 -0.459 3.237 2.016 1.00 0.00 H +HETATM 80 H15 UNL 1 -0.564 4.857 1.437 1.00 0.00 H +HETATM 81 H16 UNL 1 2.647 0.983 -2.049 1.00 0.00 H +HETATM 82 H17 UNL 1 4.276 1.485 -1.814 1.00 0.00 H +HETATM 83 H18 UNL 1 3.230 -4.505 0.542 1.00 0.00 H +HETATM 84 H19 UNL 1 3.258 -4.147 -1.169 1.00 0.00 H +HETATM 85 H20 UNL 1 5.009 -3.281 1.243 1.00 0.00 H +HETATM 86 H21 UNL 1 5.483 0.897 0.384 1.00 0.00 H +HETATM 87 H22 UNL 1 6.442 -1.595 2.770 1.00 0.00 H +HETATM 88 H23 UNL 1 6.962 -0.117 1.948 1.00 0.00 H +HETATM 89 H24 UNL 1 1.235 -1.884 -1.080 1.00 0.00 H +HETATM 90 H25 UNL 1 4.638 3.562 -0.923 1.00 0.00 H +HETATM 91 H26 UNL 1 1.449 5.800 0.889 1.00 0.00 H +HETATM 92 H27 UNL 1 4.882 5.865 -0.752 1.00 0.00 H +HETATM 93 H28 UNL 1 3.389 6.815 -0.743 1.00 0.00 H +HETATM 94 H29 UNL 1 1.232 0.624 -0.283 1.00 0.00 H +HETATM 95 H30 UNL 1 -2.329 5.867 -2.990 1.00 0.00 H +HETATM 96 H31 UNL 1 -2.855 4.483 -3.945 1.00 0.00 H +HETATM 97 H32 UNL 1 -7.541 -1.566 1.685 1.00 0.00 H +HETATM 98 H33 UNL 1 -7.003 -3.242 1.802 1.00 0.00 H +HETATM 99 H34 UNL 1 -2.301 -5.711 -2.495 1.00 0.00 H +HETATM 100 H35 UNL 1 -0.927 -5.165 -3.472 1.00 0.00 H +CONECT 1 2 66 +CONECT 2 3 3 7 +CONECT 3 4 32 +CONECT 4 5 5 67 +CONECT 5 6 61 +CONECT 6 7 7 68 +CONECT 7 8 +CONECT 8 9 69 70 +CONECT 9 10 10 14 +CONECT 10 11 71 +CONECT 11 12 12 56 +CONECT 12 13 72 +CONECT 13 14 14 16 +CONECT 14 15 +CONECT 15 73 +CONECT 16 17 74 75 +CONECT 17 18 18 22 +CONECT 18 19 76 +CONECT 19 20 20 51 +CONECT 20 21 77 +CONECT 21 22 22 24 +CONECT 22 23 +CONECT 23 78 +CONECT 24 25 79 80 +CONECT 25 26 26 44 +CONECT 26 27 50 +CONECT 27 28 42 42 +CONECT 28 29 81 82 +CONECT 29 30 30 35 +CONECT 30 31 41 +CONECT 31 32 33 33 +CONECT 32 83 84 +CONECT 33 34 85 +CONECT 34 35 35 36 +CONECT 35 86 +CONECT 36 37 87 88 +CONECT 37 38 38 39 39 +CONECT 37 40 +CONECT 41 89 +CONECT 42 43 90 +CONECT 43 44 44 45 +CONECT 44 91 +CONECT 45 46 92 93 +CONECT 46 47 47 48 48 +CONECT 46 49 +CONECT 50 94 +CONECT 51 52 95 96 +CONECT 52 53 53 54 54 +CONECT 52 55 +CONECT 56 57 97 98 +CONECT 57 58 58 59 59 +CONECT 57 60 +CONECT 61 62 99 100 +CONECT 62 63 63 64 64 +CONECT 62 65 +END diff --git a/structures_3d/ROLGLFYXXCCYCH-UHFFFAOYSA-I.sdf b/structures_3d/ROLGLFYXXCCYCH-UHFFFAOYSA-I.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4d53c62ff7ae13bd3fc16c51221282015a6ffbfc --- /dev/null +++ b/structures_3d/ROLGLFYXXCCYCH-UHFFFAOYSA-I.sdf @@ -0,0 +1,211 @@ + + RDKit 3D + +100105 0 0 0 0 0 0 0 0999 V2000 + 0.9626 -2.9763 1.9477 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4833 -3.6006 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3371 -4.0095 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7684 -4.7159 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6019 -5.0070 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4294 -4.5494 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9058 -3.8259 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8479 -3.3164 1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0166 -2.4422 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2850 -2.6712 1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3904 -1.8481 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2000 -0.7523 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9542 -0.4955 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8795 -1.3599 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6591 -1.1426 -0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8835 0.5642 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1795 1.9072 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4883 2.8716 -1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8290 4.1115 -1.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8428 4.4075 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4903 3.4775 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1539 2.2315 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7402 1.2845 1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3772 3.8277 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0362 3.6980 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5661 2.4832 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8513 2.4220 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3706 1.2105 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7256 -0.0297 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9813 -1.2251 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4251 -2.4190 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8400 -3.8061 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6155 -2.3655 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3599 -1.1846 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9027 -0.0239 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6234 -1.1480 1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9992 -2.0364 1.0387 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2170 -1.3942 -0.2601 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5709 -3.4365 0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0888 -1.8044 1.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8266 -1.1454 -1.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6376 3.5942 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1501 4.8171 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8458 4.8541 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9699 6.0799 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5024 6.8622 1.3404 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3309 7.9708 0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2784 7.3019 2.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2626 5.8355 2.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7807 1.3658 0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0370 5.0310 -3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6667 5.7666 -3.1354 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8344 6.5450 -1.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5964 4.6461 -3.2983 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5571 6.5926 -4.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7910 -2.2235 2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0879 -2.1789 3.9089 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9061 -0.7780 4.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1357 -3.1176 4.5127 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4830 -2.6322 4.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2049 -5.7003 -2.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6908 -7.4131 -2.7598 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4628 -7.8521 -3.9307 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7501 -7.3621 -3.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0829 -8.0858 -1.5228 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8631 -2.6511 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4051 -5.0652 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5002 -4.7381 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3045 -2.7412 2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2224 -4.2061 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4085 -3.5132 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0515 -0.1137 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5777 -0.1715 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9213 0.7900 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4602 0.0686 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2486 2.6360 -2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3216 5.3592 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7750 1.3985 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4589 3.2372 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5639 4.8566 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6473 0.9828 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2760 1.4852 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2301 -4.5048 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2576 -4.1467 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0094 -3.2808 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4827 0.8969 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4422 -1.5952 2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9623 -0.1165 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2346 -1.8841 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6383 3.5622 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4492 5.8005 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8818 5.8654 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3892 6.8153 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2323 0.6239 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3290 5.8671 -2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8548 4.4830 -3.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5409 -1.5660 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0031 -3.2424 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3009 -5.7110 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9269 -5.1649 -3.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 21 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 1 0 + 31 33 2 0 + 33 34 1 0 + 34 35 2 0 + 34 36 1 0 + 36 37 1 0 + 37 38 2 0 + 37 39 2 0 + 37 40 1 0 + 30 41 1 0 + 27 42 2 0 + 42 43 1 0 + 43 44 2 0 + 43 45 1 0 + 45 46 1 0 + 46 47 2 0 + 46 48 2 0 + 46 49 1 0 + 26 50 1 0 + 19 51 1 0 + 51 52 1 0 + 52 53 2 0 + 52 54 2 0 + 52 55 1 0 + 11 56 1 0 + 56 57 1 0 + 57 58 2 0 + 57 59 2 0 + 57 60 1 0 + 5 61 1 0 + 61 62 1 0 + 62 63 2 0 + 62 64 2 0 + 62 65 1 0 + 7 2 1 0 + 14 9 1 0 + 22 17 1 0 + 44 25 1 0 + 32 3 1 0 + 35 29 1 0 + 1 66 1 0 + 4 67 1 0 + 6 68 1 0 + 8 69 1 0 + 8 70 1 0 + 10 71 1 0 + 12 72 1 0 + 15 73 1 0 + 16 74 1 0 + 16 75 1 0 + 18 76 1 0 + 20 77 1 0 + 23 78 1 0 + 24 79 1 0 + 24 80 1 0 + 28 81 1 0 + 28 82 1 0 + 32 83 1 0 + 32 84 1 0 + 33 85 1 0 + 35 86 1 0 + 36 87 1 0 + 36 88 1 0 + 41 89 1 0 + 42 90 1 0 + 44 91 1 0 + 45 92 1 0 + 45 93 1 0 + 50 94 1 0 + 51 95 1 0 + 51 96 1 0 + 56 97 1 0 + 56 98 1 0 + 61 99 1 0 + 61100 1 0 +M CHG 5 40 -1 49 -1 55 -1 60 -1 65 -1 +M END diff --git a/structures_3d/ROLGLFYXXCCYCH-UHFFFAOYSA-I.xyz b/structures_3d/ROLGLFYXXCCYCH-UHFFFAOYSA-I.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ca8629721cc7ac36e12c3843281cd8bd19b06b49 --- /dev/null +++ b/structures_3d/ROLGLFYXXCCYCH-UHFFFAOYSA-I.xyz @@ -0,0 +1,102 @@ +100 + +O 0.962611 -2.976286 1.947657 +C 0.483320 -3.600621 0.827085 +C 1.337110 -4.009469 -0.209164 +C 0.768351 -4.715896 -1.290999 +C -0.601872 -5.006986 -1.358054 +C -1.429357 -4.549407 -0.325453 +C -0.905786 -3.825893 0.760483 +C -1.847938 -3.316435 1.838904 +C -3.016616 -2.442209 1.400447 +C -4.285041 -2.671182 1.976007 +C -5.390430 -1.848144 1.692975 +C -5.200037 -0.752250 0.831164 +C -3.954239 -0.495460 0.213966 +C -2.879528 -1.359904 0.517623 +O -1.659051 -1.142631 -0.064126 +C -3.883524 0.564175 -0.881513 +C -3.179548 1.907217 -0.740218 +C -3.488317 2.871558 -1.729292 +C -2.829046 4.111459 -1.821900 +C -1.842849 4.407534 -0.873019 +C -1.490338 3.477484 0.120004 +C -2.153934 2.231483 0.152458 +O -1.740166 1.284528 1.041690 +C -0.377186 3.827717 1.095869 +C 1.036173 3.698018 0.547761 +C 1.566070 2.483165 0.066022 +C 2.851302 2.422005 -0.498215 +C 3.370622 1.210493 -1.254223 +C 3.725585 -0.029677 -0.455977 +C 2.981281 -1.225118 -0.565287 +C 3.425140 -2.418989 0.027535 +C 2.839982 -3.806142 -0.211556 +C 4.615535 -2.365504 0.793540 +C 5.359939 -1.184575 0.949966 +C 4.902705 -0.023852 0.311214 +C 6.623446 -1.148039 1.784612 +S 7.999238 -2.036353 1.038738 +O 8.216962 -1.394214 -0.260061 +O 7.570931 -3.436463 0.983105 +O 9.088815 -1.804449 1.991348 +O 1.826599 -1.145425 -1.292830 +C 3.637599 3.594204 -0.495654 +C 3.150067 4.817122 0.002018 +C 1.845830 4.854109 0.513990 +C 3.969857 6.079859 -0.176226 +S 4.502388 6.862201 1.340407 +O 5.330856 7.970755 0.851968 +O 3.278449 7.301886 2.006754 +O 5.262576 5.835516 2.046362 +O 0.780700 1.365835 0.159566 +C -3.037046 5.031010 -3.010281 +S -4.666686 5.766560 -3.135437 +O -4.834362 6.545022 -1.911039 +O -5.596352 4.646060 -3.298287 +O -4.557068 6.592552 -4.344022 +C -6.790957 -2.223550 2.141847 +S -7.087873 -2.178892 3.908901 +O -6.906122 -0.777958 4.292415 +O -6.135678 -3.117615 4.512696 +O -8.482986 -2.632182 4.002046 +C -1.204900 -5.700279 -2.558261 +S -0.690756 -7.413094 -2.759816 +O -1.462785 -7.852136 -3.930688 +O 0.750069 -7.362120 -3.009590 +O -1.082928 -8.085810 -1.522822 +H 1.863113 -2.651090 1.799715 +H 1.405084 -5.065232 -2.103062 +H -2.500249 -4.738140 -0.371045 +H -1.304500 -2.741185 2.598666 +H -2.222431 -4.206090 2.363361 +H -4.408510 -3.513174 2.655940 +H -6.051485 -0.113650 0.591815 +H -1.577710 -0.171468 -0.073103 +H -4.921296 0.790019 -1.162941 +H -3.460231 0.068619 -1.763358 +H -4.248641 2.635953 -2.478787 +H -1.321643 5.359211 -0.933917 +H -0.774961 1.398531 1.169026 +H -0.458907 3.237209 2.015968 +H -0.563915 4.856553 1.437118 +H 2.647293 0.982761 -2.048666 +H 4.276008 1.485166 -1.813891 +H 3.230141 -4.504836 0.541768 +H 3.257557 -4.146693 -1.168926 +H 5.009420 -3.280780 1.242827 +H 5.482726 0.896917 0.384348 +H 6.442240 -1.595243 2.770497 +H 6.962335 -0.116507 1.947594 +H 1.234580 -1.884140 -1.080272 +H 4.638282 3.562233 -0.922795 +H 1.449223 5.800457 0.889096 +H 4.881795 5.865368 -0.751744 +H 3.389224 6.815270 -0.742833 +H 1.232265 0.623949 -0.283313 +H -2.329012 5.867069 -2.989889 +H -2.854806 4.483031 -3.944882 +H -7.540922 -1.566049 1.684709 +H -7.003116 -3.242372 1.802445 +H -2.300857 -5.711045 -2.494600 +H -0.926898 -5.164936 -3.472005 diff --git a/structures_3d/RPCGWYCINSMWQJ-UHFFFAOYSA-N.pdb b/structures_3d/RPCGWYCINSMWQJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..077eafc87eb46f539326ba788cb4b231b3121456 --- /dev/null +++ b/structures_3d/RPCGWYCINSMWQJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,142 @@ +HETATM 1 C1 UNL 1 -0.730 1.098 3.247 1.00 0.00 C +HETATM 2 C2 UNL 1 0.693 0.475 3.376 1.00 0.00 C +HETATM 3 C3 UNL 1 0.783 -0.986 3.780 1.00 0.00 C +HETATM 4 C4 UNL 1 0.468 -1.554 5.006 1.00 0.00 C +HETATM 5 C5 UNL 1 0.688 -2.921 5.176 1.00 0.00 C +HETATM 6 C6 UNL 1 1.239 -3.689 4.140 1.00 0.00 C +HETATM 7 C7 UNL 1 1.574 -3.105 2.913 1.00 0.00 C +HETATM 8 C8 UNL 1 1.329 -1.754 2.724 1.00 0.00 C +HETATM 9 C9 UNL 1 1.594 -0.878 1.595 1.00 0.00 C +HETATM 10 C10 UNL 1 1.933 -1.102 0.267 1.00 0.00 C +HETATM 11 C11 UNL 1 2.173 -2.413 -0.473 1.00 0.00 C +HETATM 12 C12 UNL 1 0.978 -3.395 -0.461 1.00 0.00 C +HETATM 13 C13 UNL 1 0.094 -3.540 -1.690 1.00 0.00 C +HETATM 14 C14 UNL 1 0.288 -4.706 -2.469 1.00 0.00 C +HETATM 15 C15 UNL 1 -0.460 -4.958 -3.617 1.00 0.00 C +HETATM 16 C16 UNL 1 -1.431 -4.052 -4.009 1.00 0.00 C +HETATM 17 C17 UNL 1 -1.645 -2.902 -3.250 1.00 0.00 C +HETATM 18 C18 UNL 1 -0.896 -2.610 -2.083 1.00 0.00 C +HETATM 19 C19 UNL 1 -1.235 -1.364 -1.360 1.00 0.00 C +HETATM 20 C20 UNL 1 -1.622 -1.372 -0.010 1.00 0.00 C +HETATM 21 C21 UNL 1 -2.052 -0.212 0.665 1.00 0.00 C +HETATM 22 C22 UNL 1 -2.135 0.979 -0.077 1.00 0.00 C +HETATM 23 C23 UNL 1 -1.746 1.041 -1.438 1.00 0.00 C +HETATM 24 C24 UNL 1 -1.292 -0.137 -2.048 1.00 0.00 C +HETATM 25 C25 UNL 1 -1.810 2.311 -2.208 1.00 0.00 C +HETATM 26 C26 UNL 1 -3.085 2.816 -2.530 1.00 0.00 C +HETATM 27 C27 UNL 1 -3.240 3.994 -3.262 1.00 0.00 C +HETATM 28 C28 UNL 1 -2.120 4.696 -3.693 1.00 0.00 C +HETATM 29 C29 UNL 1 -0.843 4.228 -3.388 1.00 0.00 C +HETATM 30 C30 UNL 1 -0.663 3.048 -2.642 1.00 0.00 C +HETATM 31 C31 UNL 1 0.782 2.618 -2.340 1.00 0.00 C +HETATM 32 C32 UNL 1 1.042 2.451 -0.848 1.00 0.00 C +HETATM 33 C33 UNL 1 1.328 3.577 0.119 1.00 0.00 C +HETATM 34 C34 UNL 1 1.257 4.948 -0.032 1.00 0.00 C +HETATM 35 C35 UNL 1 1.450 5.733 1.107 1.00 0.00 C +HETATM 36 C36 UNL 1 1.694 5.143 2.361 1.00 0.00 C +HETATM 37 C37 UNL 1 1.752 3.753 2.506 1.00 0.00 C +HETATM 38 C38 UNL 1 1.561 2.972 1.381 1.00 0.00 C +HETATM 39 C39 UNL 1 1.625 1.526 1.189 1.00 0.00 C +HETATM 40 C40 UNL 1 1.392 0.456 2.026 1.00 0.00 C +HETATM 41 C41 UNL 1 1.729 1.257 -0.196 1.00 0.00 C +HETATM 42 C42 UNL 1 2.044 -0.014 -0.645 1.00 0.00 C +HETATM 43 C43 UNL 1 2.527 -0.522 -1.916 1.00 0.00 C +HETATM 44 C44 UNL 1 3.017 0.136 -3.033 1.00 0.00 C +HETATM 45 C45 UNL 1 3.512 -0.614 -4.105 1.00 0.00 C +HETATM 46 C46 UNL 1 3.559 -2.013 -4.039 1.00 0.00 C +HETATM 47 C47 UNL 1 3.129 -2.681 -2.893 1.00 0.00 C +HETATM 48 C48 UNL 1 2.617 -1.928 -1.844 1.00 0.00 C +HETATM 49 C49 UNL 1 -2.561 -0.332 2.051 1.00 0.00 C +HETATM 50 C50 UNL 1 -3.748 -1.089 2.210 1.00 0.00 C +HETATM 51 C51 UNL 1 -4.336 -1.310 3.455 1.00 0.00 C +HETATM 52 C52 UNL 1 -3.753 -0.772 4.588 1.00 0.00 C +HETATM 53 C53 UNL 1 -2.590 -0.015 4.468 1.00 0.00 C +HETATM 54 C54 UNL 1 -1.970 0.218 3.216 1.00 0.00 C +HETATM 55 H1 UNL 1 -0.796 1.799 2.407 1.00 0.00 H +HETATM 56 H2 UNL 1 -0.841 1.765 4.116 1.00 0.00 H +HETATM 57 H3 UNL 1 1.309 1.069 4.062 1.00 0.00 H +HETATM 58 H4 UNL 1 0.067 -0.957 5.817 1.00 0.00 H +HETATM 59 H5 UNL 1 0.443 -3.393 6.124 1.00 0.00 H +HETATM 60 H6 UNL 1 1.420 -4.749 4.298 1.00 0.00 H +HETATM 61 H7 UNL 1 2.035 -3.713 2.145 1.00 0.00 H +HETATM 62 H8 UNL 1 3.039 -2.885 0.012 1.00 0.00 H +HETATM 63 H9 UNL 1 1.414 -4.386 -0.266 1.00 0.00 H +HETATM 64 H10 UNL 1 0.338 -3.244 0.410 1.00 0.00 H +HETATM 65 H11 UNL 1 1.043 -5.437 -2.183 1.00 0.00 H +HETATM 66 H12 UNL 1 -0.285 -5.859 -4.197 1.00 0.00 H +HETATM 67 H13 UNL 1 -2.027 -4.237 -4.898 1.00 0.00 H +HETATM 68 H14 UNL 1 -2.430 -2.218 -3.573 1.00 0.00 H +HETATM 69 H15 UNL 1 -1.637 -2.317 0.531 1.00 0.00 H +HETATM 70 H16 UNL 1 -2.505 1.881 0.410 1.00 0.00 H +HETATM 71 H17 UNL 1 -0.992 -0.104 -3.096 1.00 0.00 H +HETATM 72 H18 UNL 1 -3.976 2.277 -2.211 1.00 0.00 H +HETATM 73 H19 UNL 1 -4.236 4.358 -3.498 1.00 0.00 H +HETATM 74 H20 UNL 1 -2.241 5.611 -4.267 1.00 0.00 H +HETATM 75 H21 UNL 1 0.017 4.796 -3.736 1.00 0.00 H +HETATM 76 H22 UNL 1 1.500 3.328 -2.767 1.00 0.00 H +HETATM 77 H23 UNL 1 0.904 1.678 -2.880 1.00 0.00 H +HETATM 78 H24 UNL 1 0.028 2.262 -0.494 1.00 0.00 H +HETATM 79 H25 UNL 1 1.037 5.405 -0.990 1.00 0.00 H +HETATM 80 H26 UNL 1 1.403 6.817 1.027 1.00 0.00 H +HETATM 81 H27 UNL 1 1.845 5.780 3.230 1.00 0.00 H +HETATM 82 H28 UNL 1 1.967 3.312 3.472 1.00 0.00 H +HETATM 83 H29 UNL 1 3.061 1.218 -3.078 1.00 0.00 H +HETATM 84 H30 UNL 1 3.886 -0.106 -4.991 1.00 0.00 H +HETATM 85 H31 UNL 1 3.957 -2.579 -4.877 1.00 0.00 H +HETATM 86 H32 UNL 1 3.204 -3.760 -2.826 1.00 0.00 H +HETATM 87 H33 UNL 1 -4.231 -1.520 1.332 1.00 0.00 H +HETATM 88 H34 UNL 1 -5.245 -1.900 3.531 1.00 0.00 H +HETATM 89 H35 UNL 1 -4.201 -0.935 5.565 1.00 0.00 H +HETATM 90 H36 UNL 1 -2.160 0.406 5.375 1.00 0.00 H +CONECT 1 2 54 55 56 +CONECT 2 3 40 57 +CONECT 3 4 4 8 +CONECT 4 5 58 +CONECT 5 6 6 59 +CONECT 6 7 60 +CONECT 7 8 8 61 +CONECT 8 9 +CONECT 9 10 40 40 +CONECT 10 11 42 42 +CONECT 11 12 48 62 +CONECT 12 13 63 64 +CONECT 13 14 14 18 +CONECT 14 15 65 +CONECT 15 16 16 66 +CONECT 16 17 67 +CONECT 17 18 18 68 +CONECT 18 19 +CONECT 19 20 24 24 +CONECT 20 21 21 69 +CONECT 21 22 49 +CONECT 22 23 23 70 +CONECT 23 24 25 +CONECT 24 71 +CONECT 25 26 26 30 +CONECT 26 27 72 +CONECT 27 28 28 73 +CONECT 28 29 74 +CONECT 29 30 30 75 +CONECT 30 31 +CONECT 31 32 76 77 +CONECT 32 33 41 78 +CONECT 33 34 34 38 +CONECT 34 35 79 +CONECT 35 36 36 80 +CONECT 36 37 81 +CONECT 37 38 38 82 +CONECT 38 39 +CONECT 39 40 41 41 +CONECT 41 42 +CONECT 42 43 +CONECT 43 44 44 48 +CONECT 44 45 83 +CONECT 45 46 46 84 +CONECT 46 47 85 +CONECT 47 48 48 86 +CONECT 49 50 50 54 +CONECT 50 51 87 +CONECT 51 52 52 88 +CONECT 52 53 89 +CONECT 53 54 54 90 +END diff --git a/structures_3d/RPCGWYCINSMWQJ-UHFFFAOYSA-N.sdf b/structures_3d/RPCGWYCINSMWQJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0781c8e3b25394358029daee7bdde6240ec0bc7d --- /dev/null +++ b/structures_3d/RPCGWYCINSMWQJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,197 @@ + + RDKit 3D + + 90102 0 0 0 0 0 0 0 0999 V2000 + -0.7299 1.0985 3.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6928 0.4750 3.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7834 -0.9862 3.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4682 -1.5543 5.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6880 -2.9206 5.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2392 -3.6887 4.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5738 -3.1049 2.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3292 -1.7541 2.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5936 -0.8776 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9328 -1.1018 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1732 -2.4131 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9782 -3.3949 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0940 -3.5401 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2884 -4.7062 -2.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4601 -4.9576 -3.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4308 -4.0525 -4.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6450 -2.9019 -3.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8964 -2.6103 -2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2352 -1.3642 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6216 -1.3723 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0522 -0.2120 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1347 0.9795 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7463 1.0411 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2922 -0.1374 -2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8104 2.3114 -2.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0851 2.8159 -2.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2396 3.9938 -3.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1203 4.6961 -3.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8431 4.2279 -3.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6629 3.0480 -2.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7816 2.6183 -2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0418 2.4507 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3275 3.5774 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2571 4.9484 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4505 5.7334 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6941 5.1432 2.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7517 3.7527 2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5606 2.9716 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6248 1.5262 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3921 0.4562 2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7288 1.2570 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0437 -0.0138 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5269 -0.5219 -1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0172 0.1365 -3.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5119 -0.6143 -4.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5589 -2.0131 -4.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1288 -2.6806 -2.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6171 -1.9278 -1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5609 -0.3320 2.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7485 -1.0892 2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3362 -1.3101 3.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7529 -0.7723 4.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5899 -0.0150 4.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9703 0.2183 3.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7958 1.7987 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8412 1.7648 4.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3095 1.0692 4.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0669 -0.9567 5.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4428 -3.3933 6.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4202 -4.7493 4.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0348 -3.7130 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0387 -2.8849 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4145 -4.3865 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3375 -3.2437 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0430 -5.4366 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2851 -5.8591 -4.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0271 -4.2367 -4.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4295 -2.2182 -3.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6370 -2.3174 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5045 1.8811 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9923 -0.1036 -3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9762 2.2769 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2360 4.3578 -3.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2409 5.6111 -4.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0172 4.7960 -3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4997 3.3277 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9040 1.6783 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0276 2.2618 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0371 5.4052 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4028 6.8171 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8454 5.7800 3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9667 3.3123 3.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0611 1.2181 -3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8860 -0.1061 -4.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9569 -2.5792 -4.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2040 -3.7603 -2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2307 -1.5201 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2453 -1.8997 3.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2009 -0.9345 5.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1595 0.4064 5.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 23 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 1 0 + 39 41 2 0 + 41 42 1 0 + 42 43 1 0 + 43 44 2 0 + 44 45 1 0 + 45 46 2 0 + 46 47 1 0 + 47 48 2 0 + 21 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 2 0 + 52 53 1 0 + 53 54 2 0 + 54 1 1 0 + 40 2 1 0 + 48 43 1 0 + 54 49 1 0 + 8 3 1 0 + 41 32 1 0 + 40 9 2 0 + 42 10 2 0 + 48 11 1 0 + 18 13 1 0 + 38 33 1 0 + 24 19 2 0 + 30 25 1 0 + 1 55 1 0 + 1 56 1 0 + 2 57 1 0 + 4 58 1 0 + 5 59 1 0 + 6 60 1 0 + 7 61 1 0 + 11 62 1 0 + 12 63 1 0 + 12 64 1 0 + 14 65 1 0 + 15 66 1 0 + 16 67 1 0 + 17 68 1 0 + 20 69 1 0 + 22 70 1 0 + 24 71 1 0 + 26 72 1 0 + 27 73 1 0 + 28 74 1 0 + 29 75 1 0 + 31 76 1 0 + 31 77 1 0 + 32 78 1 0 + 34 79 1 0 + 35 80 1 0 + 36 81 1 0 + 37 82 1 0 + 44 83 1 0 + 45 84 1 0 + 46 85 1 0 + 47 86 1 0 + 50 87 1 0 + 51 88 1 0 + 52 89 1 0 + 53 90 1 0 +M END diff --git a/structures_3d/RPCGWYCINSMWQJ-UHFFFAOYSA-N.xyz b/structures_3d/RPCGWYCINSMWQJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8398d7865ad0ead3ec8c5023579ad58f64ea719e --- /dev/null +++ b/structures_3d/RPCGWYCINSMWQJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,92 @@ +90 + +C -0.729941 1.098469 3.246736 +C 0.692765 0.475024 3.376133 +C 0.783397 -0.986193 3.779984 +C 0.468169 -1.554308 5.005706 +C 0.687977 -2.920603 5.175695 +C 1.239183 -3.688714 4.139883 +C 1.573764 -3.104906 2.912968 +C 1.329236 -1.754072 2.723852 +C 1.593629 -0.877587 1.595408 +C 1.932806 -1.101818 0.266732 +C 2.173232 -2.413150 -0.473406 +C 0.978235 -3.394865 -0.461308 +C 0.094035 -3.540140 -1.689639 +C 0.288446 -4.706199 -2.469421 +C -0.460074 -4.957621 -3.616665 +C -1.430756 -4.052453 -4.008928 +C -1.644989 -2.901903 -3.250029 +C -0.896423 -2.610268 -2.083434 +C -1.235207 -1.364240 -1.359626 +C -1.621618 -1.372287 -0.009741 +C -2.052249 -0.212026 0.665011 +C -2.134742 0.979489 -0.076658 +C -1.746265 1.041098 -1.437516 +C -1.292249 -0.137437 -2.048499 +C -1.810419 2.311419 -2.208203 +C -3.085118 2.815933 -2.529750 +C -3.239607 3.993817 -3.261922 +C -2.120275 4.696137 -3.692796 +C -0.843093 4.227858 -3.388453 +C -0.662920 3.048003 -2.642111 +C 0.781620 2.618291 -2.340073 +C 1.041813 2.450730 -0.848231 +C 1.327549 3.577440 0.119403 +C 1.257112 4.948394 -0.031618 +C 1.450477 5.733399 1.106673 +C 1.694057 5.143220 2.361005 +C 1.751692 3.752717 2.505706 +C 1.560641 2.971569 1.381169 +C 1.624848 1.526172 1.189240 +C 1.392110 0.456228 2.026056 +C 1.728804 1.257024 -0.196188 +C 2.043671 -0.013810 -0.644668 +C 2.526948 -0.521854 -1.915702 +C 3.017170 0.136488 -3.033031 +C 3.511931 -0.614285 -4.105101 +C 3.558896 -2.013125 -4.038790 +C 3.128844 -2.680597 -2.893210 +C 2.617085 -1.927783 -1.844475 +C -2.560888 -0.331960 2.051365 +C -3.748473 -1.089193 2.209592 +C -4.336221 -1.310142 3.454602 +C -3.752903 -0.772271 4.588358 +C -2.589888 -0.014955 4.468394 +C -1.970292 0.218294 3.216113 +H -0.795835 1.798750 2.406746 +H -0.841184 1.764836 4.116229 +H 1.309485 1.069172 4.061556 +H 0.066933 -0.956713 5.816621 +H 0.442810 -3.393301 6.123619 +H 1.420171 -4.749325 4.297800 +H 2.034840 -3.712997 2.144913 +H 3.038728 -2.884897 0.011686 +H 1.414459 -4.386465 -0.266305 +H 0.337517 -3.243663 0.410161 +H 1.042970 -5.436596 -2.182512 +H -0.285097 -5.859092 -4.196905 +H -2.027135 -4.236749 -4.897869 +H -2.429507 -2.218175 -3.573150 +H -1.637049 -2.317384 0.531495 +H -2.504515 1.881112 0.409889 +H -0.992269 -0.103615 -3.095787 +H -3.976208 2.276878 -2.211441 +H -4.235978 4.357835 -3.498111 +H -2.240862 5.611081 -4.266974 +H 0.017216 4.795997 -3.735984 +H 1.499703 3.327669 -2.767224 +H 0.903982 1.678289 -2.879962 +H 0.027593 2.261762 -0.494168 +H 1.037104 5.405155 -0.989714 +H 1.402810 6.817146 1.026555 +H 1.845424 5.780020 3.229720 +H 1.966734 3.312324 3.472277 +H 3.061131 1.218084 -3.078340 +H 3.886007 -0.106084 -4.990542 +H 3.956924 -2.579209 -4.877142 +H 3.203975 -3.760312 -2.826223 +H -4.230719 -1.520141 1.332069 +H -5.245288 -1.899686 3.530564 +H -4.200863 -0.934538 5.564530 +H -2.159540 0.406386 5.375332 diff --git a/structures_3d/RQFUZUMFPRMVDX-UHFFFAOYSA-N.pdb b/structures_3d/RQFUZUMFPRMVDX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..36dd084d9d1bdc9d73b0f509c845f9f097ba5be8 --- /dev/null +++ b/structures_3d/RQFUZUMFPRMVDX-UHFFFAOYSA-N.pdb @@ -0,0 +1,17 @@ +HETATM 1 C1 UNL 1 0.089 -0.680 -0.133 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.988 0.084 0.628 1.00 0.00 C +HETATM 3 O1 UNL 1 -1.485 1.155 -0.164 1.00 0.00 O +HETATM 4 C3 UNL 1 1.324 0.158 -0.429 1.00 0.00 C +HETATM 5 BR1 UNL 1 2.428 0.358 1.164 1.00 0.00 BR +HETATM 6 H1 UNL 1 -0.333 -1.002 -1.093 1.00 0.00 H +HETATM 7 H2 UNL 1 0.359 -1.585 0.424 1.00 0.00 H +HETATM 8 H3 UNL 1 -0.607 0.499 1.566 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.826 -0.577 0.873 1.00 0.00 H +HETATM 10 H5 UNL 1 -2.011 0.769 -0.885 1.00 0.00 H +HETATM 11 H6 UNL 1 1.963 -0.343 -1.162 1.00 0.00 H +HETATM 12 H7 UNL 1 1.087 1.162 -0.790 1.00 0.00 H +CONECT 1 2 4 6 7 +CONECT 2 3 8 9 +CONECT 3 10 +CONECT 4 5 11 12 +END diff --git a/structures_3d/RQFUZUMFPRMVDX-UHFFFAOYSA-N.sdf b/structures_3d/RQFUZUMFPRMVDX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c8698192bc0e85683daf3e5626054542bef53d3d --- /dev/null +++ b/structures_3d/RQFUZUMFPRMVDX-UHFFFAOYSA-N.sdf @@ -0,0 +1,28 @@ + + RDKit 3D + + 12 11 0 0 0 0 0 0 0 0999 V2000 + 0.0889 -0.6802 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9882 0.0844 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4847 1.1555 -0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3238 0.1580 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4280 0.3584 1.1642 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3326 -1.0018 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3592 -1.5847 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6072 0.4989 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8260 -0.5768 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0111 0.7688 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9630 -0.3427 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0869 1.1622 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 1 4 1 0 + 4 5 1 0 + 1 6 1 0 + 1 7 1 0 + 2 8 1 0 + 2 9 1 0 + 3 10 1 0 + 4 11 1 0 + 4 12 1 0 +M END diff --git a/structures_3d/RQFUZUMFPRMVDX-UHFFFAOYSA-N.xyz b/structures_3d/RQFUZUMFPRMVDX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..11b856f8333718a6eeaf63a5bd2bb1c964a32190 --- /dev/null +++ b/structures_3d/RQFUZUMFPRMVDX-UHFFFAOYSA-N.xyz @@ -0,0 +1,14 @@ +12 + +C 0.088946 -0.680205 -0.133027 +C -0.988157 0.084372 0.628305 +O -1.484682 1.155487 -0.163669 +C 1.323760 0.157974 -0.429101 +Br 2.427965 0.358394 1.164195 +H -0.332602 -1.001808 -1.093440 +H 0.359193 -1.584655 0.424054 +H -0.607197 0.498940 1.565768 +H -1.826012 -0.576798 0.873025 +H -2.011087 0.768810 -0.884565 +H 1.962997 -0.342676 -1.162015 +H 1.086876 1.162165 -0.789531 diff --git a/structures_3d/RQMLPNDQSGQVKA-UHFFFAOYSA-N.pdb b/structures_3d/RQMLPNDQSGQVKA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c1691e5293d8537c467e11b70bdb4ae0f3c8ab9f --- /dev/null +++ b/structures_3d/RQMLPNDQSGQVKA-UHFFFAOYSA-N.pdb @@ -0,0 +1,153 @@ +HETATM 1 C1 UNL 1 -4.164 -6.460 2.285 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.382 -6.060 1.421 1.00 0.00 C +HETATM 3 C3 UNL 1 -6.638 -6.642 2.107 1.00 0.00 C +HETATM 4 C4 UNL 1 -5.265 -6.731 0.036 1.00 0.00 C +HETATM 5 C5 UNL 1 -5.427 -4.532 1.247 1.00 0.00 C +HETATM 6 C6 UNL 1 -4.304 -3.841 0.754 1.00 0.00 C +HETATM 7 C7 UNL 1 -4.305 -2.447 0.571 1.00 0.00 C +HETATM 8 C8 UNL 1 -5.448 -1.697 0.886 1.00 0.00 C +HETATM 9 C9 UNL 1 -6.567 -2.369 1.379 1.00 0.00 C +HETATM 10 C10 UNL 1 -6.558 -3.761 1.550 1.00 0.00 C +HETATM 11 N1 UNL 1 -5.430 -0.288 0.742 1.00 0.00 N +HETATM 12 C11 UNL 1 -6.532 0.531 0.562 1.00 0.00 C +HETATM 13 O1 UNL 1 -7.666 0.142 0.310 1.00 0.00 O +HETATM 14 N2 UNL 1 -6.153 1.857 0.698 1.00 0.00 N +HETATM 15 C12 UNL 1 -6.894 2.984 0.293 1.00 0.00 C +HETATM 16 C13 UNL 1 -7.916 2.915 -0.660 1.00 0.00 C +HETATM 17 C14 UNL 1 -8.559 4.078 -1.091 1.00 0.00 C +HETATM 18 C15 UNL 1 -8.201 5.309 -0.552 1.00 0.00 C +HETATM 19 C16 UNL 1 -7.182 5.389 0.397 1.00 0.00 C +HETATM 20 C17 UNL 1 -6.530 4.228 0.814 1.00 0.00 C +HETATM 21 O2 UNL 1 -8.821 6.422 -1.045 1.00 0.00 O +HETATM 22 C18 UNL 1 -9.548 7.108 -0.023 1.00 0.00 C +HETATM 23 C19 UNL 1 -3.143 -1.849 -0.030 1.00 0.00 C +HETATM 24 C20 UNL 1 -2.216 -1.378 -0.633 1.00 0.00 C +HETATM 25 C21 UNL 1 -1.180 -0.857 -1.472 1.00 0.00 C +HETATM 26 C22 UNL 1 -0.105 -0.138 -0.933 1.00 0.00 C +HETATM 27 C23 UNL 1 0.899 0.348 -1.779 1.00 0.00 C +HETATM 28 C24 UNL 1 0.825 0.121 -3.156 1.00 0.00 C +HETATM 29 C25 UNL 1 -0.252 -0.587 -3.675 1.00 0.00 C +HETATM 30 C26 UNL 1 -1.257 -1.076 -2.849 1.00 0.00 C +HETATM 31 F1 UNL 1 -0.319 -0.807 -4.994 1.00 0.00 F +HETATM 32 C27 UNL 1 2.019 1.075 -1.257 1.00 0.00 C +HETATM 33 C28 UNL 1 3.003 1.681 -0.925 1.00 0.00 C +HETATM 34 C29 UNL 1 4.214 2.402 -0.643 1.00 0.00 C +HETATM 35 C30 UNL 1 5.403 1.748 -0.271 1.00 0.00 C +HETATM 36 C31 UNL 1 6.542 2.525 -0.067 1.00 0.00 C +HETATM 37 C32 UNL 1 6.517 3.916 -0.244 1.00 0.00 C +HETATM 38 C33 UNL 1 5.347 4.587 -0.624 1.00 0.00 C +HETATM 39 C34 UNL 1 4.194 3.800 -0.807 1.00 0.00 C +HETATM 40 C35 UNL 1 5.288 6.113 -0.810 1.00 0.00 C +HETATM 41 C36 UNL 1 4.461 6.725 0.342 1.00 0.00 C +HETATM 42 C37 UNL 1 4.620 6.480 -2.151 1.00 0.00 C +HETATM 43 C38 UNL 1 6.676 6.792 -0.802 1.00 0.00 C +HETATM 44 N3 UNL 1 5.401 0.344 -0.075 1.00 0.00 N +HETATM 45 C39 UNL 1 6.504 -0.490 0.062 1.00 0.00 C +HETATM 46 O3 UNL 1 7.665 -0.149 -0.126 1.00 0.00 O +HETATM 47 N4 UNL 1 6.091 -1.760 0.434 1.00 0.00 N +HETATM 48 C40 UNL 1 6.891 -2.914 0.579 1.00 0.00 C +HETATM 49 C41 UNL 1 8.223 -2.995 0.168 1.00 0.00 C +HETATM 50 C42 UNL 1 8.957 -4.176 0.349 1.00 0.00 C +HETATM 51 C43 UNL 1 8.364 -5.294 0.934 1.00 0.00 C +HETATM 52 C44 UNL 1 7.029 -5.216 1.333 1.00 0.00 C +HETATM 53 C45 UNL 1 6.299 -4.038 1.160 1.00 0.00 C +HETATM 54 O4 UNL 1 8.967 -6.497 1.170 1.00 0.00 O +HETATM 55 C46 UNL 1 10.315 -6.621 0.733 1.00 0.00 C +HETATM 56 H1 UNL 1 -4.168 -7.534 2.498 1.00 0.00 H +HETATM 57 H2 UNL 1 -3.210 -6.242 1.794 1.00 0.00 H +HETATM 58 H3 UNL 1 -4.168 -5.927 3.243 1.00 0.00 H +HETATM 59 H4 UNL 1 -7.545 -6.457 1.514 1.00 0.00 H +HETATM 60 H5 UNL 1 -6.552 -7.730 2.229 1.00 0.00 H +HETATM 61 H6 UNL 1 -6.786 -6.215 3.107 1.00 0.00 H +HETATM 62 H7 UNL 1 -5.282 -7.826 0.127 1.00 0.00 H +HETATM 63 H8 UNL 1 -6.097 -6.436 -0.618 1.00 0.00 H +HETATM 64 H9 UNL 1 -4.332 -6.466 -0.476 1.00 0.00 H +HETATM 65 H10 UNL 1 -3.409 -4.397 0.481 1.00 0.00 H +HETATM 66 H11 UNL 1 -7.471 -1.822 1.650 1.00 0.00 H +HETATM 67 H12 UNL 1 -7.471 -4.213 1.930 1.00 0.00 H +HETATM 68 H13 UNL 1 -4.558 0.126 0.441 1.00 0.00 H +HETATM 69 H14 UNL 1 -5.395 2.013 1.346 1.00 0.00 H +HETATM 70 H15 UNL 1 -8.204 1.968 -1.107 1.00 0.00 H +HETATM 71 H16 UNL 1 -9.329 4.020 -1.858 1.00 0.00 H +HETATM 72 H17 UNL 1 -6.864 6.351 0.782 1.00 0.00 H +HETATM 73 H18 UNL 1 -5.735 4.314 1.549 1.00 0.00 H +HETATM 74 H19 UNL 1 -10.161 7.873 -0.511 1.00 0.00 H +HETATM 75 H20 UNL 1 -10.216 6.428 0.513 1.00 0.00 H +HETATM 76 H21 UNL 1 -8.869 7.616 0.674 1.00 0.00 H +HETATM 77 H22 UNL 1 -0.051 0.038 0.139 1.00 0.00 H +HETATM 78 H23 UNL 1 1.594 0.488 -3.831 1.00 0.00 H +HETATM 79 H24 UNL 1 -2.083 -1.626 -3.291 1.00 0.00 H +HETATM 80 H25 UNL 1 7.480 2.081 0.248 1.00 0.00 H +HETATM 81 H26 UNL 1 7.447 4.453 -0.068 1.00 0.00 H +HETATM 82 H27 UNL 1 3.258 4.275 -1.091 1.00 0.00 H +HETATM 83 H28 UNL 1 3.430 6.349 0.350 1.00 0.00 H +HETATM 84 H29 UNL 1 4.409 7.817 0.260 1.00 0.00 H +HETATM 85 H30 UNL 1 4.909 6.482 1.315 1.00 0.00 H +HETATM 86 H31 UNL 1 4.648 7.563 -2.323 1.00 0.00 H +HETATM 87 H32 UNL 1 5.125 5.995 -2.993 1.00 0.00 H +HETATM 88 H33 UNL 1 3.566 6.191 -2.180 1.00 0.00 H +HETATM 89 H34 UNL 1 7.325 6.392 -1.590 1.00 0.00 H +HETATM 90 H35 UNL 1 7.190 6.662 0.157 1.00 0.00 H +HETATM 91 H36 UNL 1 6.595 7.872 -0.969 1.00 0.00 H +HETATM 92 H37 UNL 1 4.521 -0.120 -0.230 1.00 0.00 H +HETATM 93 H38 UNL 1 5.149 -1.827 0.789 1.00 0.00 H +HETATM 94 H39 UNL 1 8.729 -2.154 -0.294 1.00 0.00 H +HETATM 95 H40 UNL 1 9.992 -4.179 0.020 1.00 0.00 H +HETATM 96 H41 UNL 1 6.553 -6.081 1.791 1.00 0.00 H +HETATM 97 H42 UNL 1 5.264 -4.013 1.493 1.00 0.00 H +HETATM 98 H43 UNL 1 10.657 -7.632 0.974 1.00 0.00 H +HETATM 99 H44 UNL 1 10.970 -5.919 1.261 1.00 0.00 H +HETATM 100 H45 UNL 1 10.396 -6.500 -0.355 1.00 0.00 H +CONECT 1 2 56 57 58 +CONECT 2 3 4 5 +CONECT 3 59 60 61 +CONECT 4 62 63 64 +CONECT 5 6 6 10 +CONECT 6 7 65 +CONECT 7 8 8 23 +CONECT 8 9 11 +CONECT 9 10 10 66 +CONECT 10 67 +CONECT 11 12 68 +CONECT 12 13 13 14 +CONECT 14 15 69 +CONECT 15 16 20 20 +CONECT 16 17 17 70 +CONECT 17 18 71 +CONECT 18 19 19 21 +CONECT 19 20 72 +CONECT 20 73 +CONECT 21 22 +CONECT 22 74 75 76 +CONECT 23 24 24 24 +CONECT 24 25 +CONECT 25 26 30 30 +CONECT 26 27 27 77 +CONECT 27 28 32 +CONECT 28 29 29 78 +CONECT 29 30 31 +CONECT 30 79 +CONECT 32 33 33 33 +CONECT 33 34 +CONECT 34 35 35 39 +CONECT 35 36 44 +CONECT 36 37 37 80 +CONECT 37 38 81 +CONECT 38 39 39 40 +CONECT 39 82 +CONECT 40 41 42 43 +CONECT 41 83 84 85 +CONECT 42 86 87 88 +CONECT 43 89 90 91 +CONECT 44 45 92 +CONECT 45 46 46 47 +CONECT 47 48 93 +CONECT 48 49 53 53 +CONECT 49 50 50 94 +CONECT 50 51 95 +CONECT 51 52 52 54 +CONECT 52 53 96 +CONECT 53 97 +CONECT 54 55 +CONECT 55 98 99 100 +END diff --git a/structures_3d/RQMLPNDQSGQVKA-UHFFFAOYSA-N.sdf b/structures_3d/RQMLPNDQSGQVKA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..aef9e87307e76f5998875d7dfc0b56e30146bbc3 --- /dev/null +++ b/structures_3d/RQMLPNDQSGQVKA-UHFFFAOYSA-N.sdf @@ -0,0 +1,209 @@ + + RDKit 3D + +100104 0 0 0 0 0 0 0 0999 V2000 + -4.1644 -6.4602 2.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3818 -6.0596 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6376 -6.6421 2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2652 -6.7307 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4275 -4.5320 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3041 -3.8407 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3045 -2.4470 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4479 -1.6975 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5672 -2.3687 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5576 -3.7608 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4300 -0.2881 0.7424 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5323 0.5313 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6662 0.1421 0.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1535 1.8574 0.6982 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8940 2.9837 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9155 2.9150 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5588 4.0775 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2011 5.3086 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1824 5.3887 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5301 4.2277 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8206 6.4223 -1.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5482 7.1077 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1435 -1.8486 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2162 -1.3782 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1804 -0.8570 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1045 -0.1384 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8989 0.3484 -1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8249 0.1206 -3.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2519 -0.5873 -3.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2568 -1.0762 -2.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3190 -0.8067 -4.9944 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0186 1.0750 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0025 1.6810 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2141 2.4020 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4028 1.7480 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5415 2.5253 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5166 3.9164 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3466 4.5871 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1944 3.8000 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2878 6.1131 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4614 6.7247 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6204 6.4796 -2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6756 6.7920 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4006 0.3441 -0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5041 -0.4897 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6646 -0.1487 -0.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0910 -1.7603 0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8907 -2.9138 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2228 -2.9951 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9567 -4.1760 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3644 -5.2940 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0294 -5.2158 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2988 -4.0381 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9669 -6.4969 1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3155 -6.6213 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1680 -7.5342 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2099 -6.2417 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1676 -5.9275 3.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5449 -6.4575 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5516 -7.7299 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7864 -6.2153 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2824 -7.8261 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0966 -6.4360 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3321 -6.4658 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4094 -4.3969 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4705 -1.8220 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4710 -4.2125 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5578 0.1255 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3947 2.0132 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2035 1.9677 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3291 4.0196 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8635 6.3514 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7353 4.3144 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1614 7.8730 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2161 6.4277 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8690 7.6155 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0509 0.0380 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5943 0.4876 -3.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0833 -1.6258 -3.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4796 2.0808 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4467 4.4534 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2577 4.2747 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4300 6.3487 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4085 7.8166 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9087 6.4825 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6481 7.5628 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1255 5.9952 -2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5656 6.1912 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3254 6.3922 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1895 6.6617 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5953 7.8717 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5211 -0.1197 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1488 -1.8266 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7292 -2.1540 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9922 -4.1790 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5527 -6.0805 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2644 -4.0132 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6567 -7.6324 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9699 -5.9187 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3962 -6.4997 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 7 23 1 0 + 23 24 3 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 29 31 1 0 + 27 32 1 0 + 32 33 3 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 2 0 + 38 40 1 0 + 40 41 1 0 + 40 42 1 0 + 40 43 1 0 + 35 44 1 0 + 44 45 1 0 + 45 46 2 0 + 45 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 2 0 + 52 53 1 0 + 51 54 1 0 + 54 55 1 0 + 10 5 1 0 + 20 15 2 0 + 30 25 2 0 + 39 34 1 0 + 53 48 2 0 + 1 56 1 0 + 1 57 1 0 + 1 58 1 0 + 3 59 1 0 + 3 60 1 0 + 3 61 1 0 + 4 62 1 0 + 4 63 1 0 + 4 64 1 0 + 6 65 1 0 + 9 66 1 0 + 10 67 1 0 + 11 68 1 0 + 14 69 1 0 + 16 70 1 0 + 17 71 1 0 + 19 72 1 0 + 20 73 1 0 + 22 74 1 0 + 22 75 1 0 + 22 76 1 0 + 26 77 1 0 + 28 78 1 0 + 30 79 1 0 + 36 80 1 0 + 37 81 1 0 + 39 82 1 0 + 41 83 1 0 + 41 84 1 0 + 41 85 1 0 + 42 86 1 0 + 42 87 1 0 + 42 88 1 0 + 43 89 1 0 + 43 90 1 0 + 43 91 1 0 + 44 92 1 0 + 47 93 1 0 + 49 94 1 0 + 50 95 1 0 + 52 96 1 0 + 53 97 1 0 + 55 98 1 0 + 55 99 1 0 + 55100 1 0 +M END diff --git a/structures_3d/RQMLPNDQSGQVKA-UHFFFAOYSA-N.xyz b/structures_3d/RQMLPNDQSGQVKA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..02f5d04ccd855fcdb058842bd8e7d5f238c29674 --- /dev/null +++ b/structures_3d/RQMLPNDQSGQVKA-UHFFFAOYSA-N.xyz @@ -0,0 +1,102 @@ +100 + +C -4.164388 -6.460177 2.284744 +C -5.381781 -6.059588 1.420750 +C -6.637623 -6.642076 2.106607 +C -5.265199 -6.730750 0.036350 +C -5.427483 -4.532012 1.247352 +C -4.304134 -3.840716 0.753744 +C -4.304508 -2.447043 0.570726 +C -5.447858 -1.697468 0.886390 +C -6.567189 -2.368710 1.378576 +C -6.557570 -3.760788 1.550027 +N -5.430002 -0.288078 0.742354 +C -6.532293 0.531337 0.561966 +O -7.666218 0.142140 0.310045 +N -6.153495 1.857380 0.698240 +C -6.894037 2.983666 0.292656 +C -7.915514 2.915033 -0.659762 +C -8.558774 4.077545 -1.091419 +C -8.201094 5.308577 -0.552082 +C -7.182362 5.388675 0.397242 +C -6.530090 4.227722 0.813976 +O -8.820598 6.422286 -1.045062 +C -9.548190 7.107747 -0.023428 +C -3.143455 -1.848587 -0.029576 +C -2.216233 -1.378220 -0.632568 +C -1.180390 -0.857020 -1.471802 +C -0.104500 -0.138397 -0.932606 +C 0.898940 0.348405 -1.778658 +C 0.824864 0.120618 -3.155771 +C -0.251927 -0.587302 -3.674953 +C -1.256784 -1.076241 -2.848870 +F -0.319030 -0.806682 -4.994404 +C 2.018575 1.075016 -1.256615 +C 3.002515 1.680978 -0.925031 +C 4.214090 2.401976 -0.642590 +C 5.402779 1.747951 -0.270794 +C 6.541509 2.525263 -0.066849 +C 6.516649 3.916434 -0.243790 +C 5.346626 4.587130 -0.624212 +C 4.194400 3.799959 -0.807424 +C 5.287838 6.113057 -0.809724 +C 4.461390 6.724688 0.342307 +C 4.620399 6.479572 -2.150796 +C 6.675600 6.792003 -0.802016 +N 5.400565 0.344087 -0.074902 +C 6.504114 -0.489650 0.061545 +O 7.664630 -0.148719 -0.125543 +N 6.090996 -1.760344 0.434328 +C 6.890747 -2.913755 0.578830 +C 8.222801 -2.995053 0.168178 +C 8.956669 -4.175976 0.349050 +C 8.364385 -5.294023 0.933553 +C 7.029420 -5.215758 1.333111 +C 6.298849 -4.038146 1.159546 +O 8.966918 -6.496908 1.169810 +C 10.315492 -6.621252 0.732588 +H -4.168038 -7.534231 2.498212 +H -3.209890 -6.241722 1.793665 +H -4.167572 -5.927478 3.243282 +H -7.544907 -6.457470 1.514387 +H -6.551598 -7.729905 2.228528 +H -6.786444 -6.215269 3.106640 +H -5.282442 -7.826068 0.127419 +H -6.096570 -6.435970 -0.618267 +H -4.332053 -6.465779 -0.476323 +H -3.409370 -4.396936 0.480656 +H -7.470508 -1.821971 1.650351 +H -7.471012 -4.212522 1.929667 +H -4.557823 0.125528 0.441070 +H -5.394730 2.013193 1.345987 +H -8.203537 1.967713 -1.106861 +H -9.329051 4.019562 -1.858262 +H -6.863550 6.351430 0.781974 +H -5.735322 4.314365 1.548856 +H -10.161360 7.872984 -0.510523 +H -10.216142 6.427740 0.512787 +H -8.869037 7.615513 0.673728 +H -0.050947 0.037981 0.139330 +H 1.594298 0.487584 -3.830853 +H -2.083310 -1.625757 -3.290906 +H 7.479596 2.080796 0.247624 +H 7.446652 4.453360 -0.067931 +H 3.257690 4.274719 -1.090696 +H 3.430016 6.348701 0.350281 +H 4.408517 7.816562 0.259615 +H 4.908718 6.482479 1.315288 +H 4.648095 7.562797 -2.323065 +H 5.125485 5.995191 -2.992530 +H 3.565610 6.191237 -2.179844 +H 7.325428 6.392174 -1.589514 +H 7.189526 6.661667 0.156859 +H 6.595287 7.871682 -0.969253 +H 4.521060 -0.119687 -0.230316 +H 5.148774 -1.826615 0.788884 +H 8.729237 -2.153974 -0.293555 +H 9.992208 -4.178969 0.020138 +H 6.552702 -6.080532 1.791345 +H 5.264446 -4.013159 1.493252 +H 10.656712 -7.632362 0.974491 +H 10.969870 -5.918729 1.261468 +H 10.396243 -6.499659 -0.354764 diff --git a/structures_3d/RQZAXGRLVPAYTJ-GQFGMJRRSA-N.pdb b/structures_3d/RQZAXGRLVPAYTJ-GQFGMJRRSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d6f07b407bc35b123711b5207aaa5a9d53c53344 --- /dev/null +++ b/structures_3d/RQZAXGRLVPAYTJ-GQFGMJRRSA-N.pdb @@ -0,0 +1,86 @@ +HETATM 1 C1 UNL 1 4.222 -1.581 2.103 1.00 0.00 C +HETATM 2 C2 UNL 1 3.153 -1.027 1.200 1.00 0.00 C +HETATM 3 C3 UNL 1 1.851 -1.151 1.507 1.00 0.00 C +HETATM 4 C4 UNL 1 0.753 -0.571 0.639 1.00 0.00 C +HETATM 5 C5 UNL 1 1.213 0.808 0.143 1.00 0.00 C +HETATM 6 C6 UNL 1 0.112 1.455 -0.704 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.187 1.635 0.069 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.701 0.436 0.901 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.572 -0.495 1.442 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.213 -1.895 1.574 1.00 0.00 C +HETATM 11 C11 UNL 1 -2.673 -1.761 1.162 1.00 0.00 C +HETATM 12 C12 UNL 1 -2.738 -0.540 0.210 1.00 0.00 C +HETATM 13 C13 UNL 1 -2.404 -1.109 -1.202 1.00 0.00 C +HETATM 14 O1 UNL 1 -1.274 -1.086 -1.690 1.00 0.00 O +HETATM 15 C14 UNL 1 -3.514 -1.803 -1.962 1.00 0.00 C +HETATM 16 O2 UNL 1 -4.095 -0.052 0.328 1.00 0.00 O +HETATM 17 C15 UNL 1 -4.573 0.853 -0.563 1.00 0.00 C +HETATM 18 O3 UNL 1 -3.988 1.250 -1.557 1.00 0.00 O +HETATM 19 C16 UNL 1 -5.956 1.274 -0.172 1.00 0.00 C +HETATM 20 C17 UNL 1 -2.390 1.097 2.148 1.00 0.00 C +HETATM 21 C18 UNL 1 2.632 0.767 -0.564 1.00 0.00 C +HETATM 22 C19 UNL 1 3.527 -0.379 -0.054 1.00 0.00 C +HETATM 23 C20 UNL 1 4.556 -0.856 -0.780 1.00 0.00 C +HETATM 24 C21 UNL 1 4.860 -0.346 -2.135 1.00 0.00 C +HETATM 25 O4 UNL 1 5.912 -0.681 -2.678 1.00 0.00 O +HETATM 26 C22 UNL 1 3.876 0.575 -2.811 1.00 0.00 C +HETATM 27 C23 UNL 1 2.523 0.614 -2.105 1.00 0.00 C +HETATM 28 C24 UNL 1 3.339 2.109 -0.229 1.00 0.00 C +HETATM 29 H1 UNL 1 4.688 -2.469 1.664 1.00 0.00 H +HETATM 30 H2 UNL 1 4.997 -0.829 2.288 1.00 0.00 H +HETATM 31 H3 UNL 1 3.817 -1.873 3.078 1.00 0.00 H +HETATM 32 H4 UNL 1 1.563 -1.686 2.409 1.00 0.00 H +HETATM 33 H5 UNL 1 0.626 -1.242 -0.218 1.00 0.00 H +HETATM 34 H6 UNL 1 1.318 1.438 1.042 1.00 0.00 H +HETATM 35 H7 UNL 1 0.440 2.446 -1.042 1.00 0.00 H +HETATM 36 H8 UNL 1 -0.079 0.880 -1.612 1.00 0.00 H +HETATM 37 H9 UNL 1 -1.001 2.483 0.744 1.00 0.00 H +HETATM 38 H10 UNL 1 -1.957 1.999 -0.614 1.00 0.00 H +HETATM 39 H11 UNL 1 -0.309 -0.155 2.454 1.00 0.00 H +HETATM 40 H12 UNL 1 -1.135 -2.270 2.600 1.00 0.00 H +HETATM 41 H13 UNL 1 -0.719 -2.631 0.930 1.00 0.00 H +HETATM 42 H14 UNL 1 -3.029 -2.688 0.699 1.00 0.00 H +HETATM 43 H15 UNL 1 -3.307 -1.615 2.045 1.00 0.00 H +HETATM 44 H16 UNL 1 -3.940 -1.122 -2.701 1.00 0.00 H +HETATM 45 H17 UNL 1 -3.102 -2.680 -2.471 1.00 0.00 H +HETATM 46 H18 UNL 1 -4.298 -2.150 -1.284 1.00 0.00 H +HETATM 47 H19 UNL 1 -5.952 1.659 0.851 1.00 0.00 H +HETATM 48 H20 UNL 1 -6.640 0.426 -0.262 1.00 0.00 H +HETATM 49 H21 UNL 1 -6.294 2.073 -0.839 1.00 0.00 H +HETATM 50 H22 UNL 1 -3.190 1.783 1.847 1.00 0.00 H +HETATM 51 H23 UNL 1 -1.667 1.683 2.729 1.00 0.00 H +HETATM 52 H24 UNL 1 -2.819 0.362 2.835 1.00 0.00 H +HETATM 53 H25 UNL 1 5.191 -1.673 -0.458 1.00 0.00 H +HETATM 54 H26 UNL 1 3.731 0.227 -3.840 1.00 0.00 H +HETATM 55 H27 UNL 1 4.321 1.575 -2.854 1.00 0.00 H +HETATM 56 H28 UNL 1 1.975 -0.310 -2.339 1.00 0.00 H +HETATM 57 H29 UNL 1 1.953 1.440 -2.547 1.00 0.00 H +HETATM 58 H30 UNL 1 2.786 2.960 -0.642 1.00 0.00 H +HETATM 59 H31 UNL 1 4.361 2.158 -0.620 1.00 0.00 H +HETATM 60 H32 UNL 1 3.417 2.256 0.855 1.00 0.00 H +CONECT 1 2 29 30 31 +CONECT 2 3 3 22 +CONECT 3 4 32 +CONECT 4 5 9 33 +CONECT 5 6 21 34 +CONECT 6 7 35 36 +CONECT 7 8 37 38 +CONECT 8 9 12 20 +CONECT 9 10 39 +CONECT 10 11 40 41 +CONECT 11 12 42 43 +CONECT 12 13 16 +CONECT 13 14 14 15 +CONECT 15 44 45 46 +CONECT 16 17 +CONECT 17 18 18 19 +CONECT 19 47 48 49 +CONECT 20 50 51 52 +CONECT 21 22 27 28 +CONECT 22 23 23 +CONECT 23 24 53 +CONECT 24 25 25 26 +CONECT 26 27 54 55 +CONECT 27 56 57 +CONECT 28 58 59 60 +END diff --git a/structures_3d/RQZAXGRLVPAYTJ-GQFGMJRRSA-N.sdf b/structures_3d/RQZAXGRLVPAYTJ-GQFGMJRRSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2f48bbdbdf3a52ce5fb435ade4ba46b5842a6a29 --- /dev/null +++ b/structures_3d/RQZAXGRLVPAYTJ-GQFGMJRRSA-N.sdf @@ -0,0 +1,128 @@ + + RDKit 3D + + 60 63 0 0 0 0 0 0 0 0999 V2000 + 4.2221 -1.5807 2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1531 -1.0272 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8508 -1.1509 1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7534 -0.5706 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2134 0.8084 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1117 1.4551 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1866 1.6352 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7007 0.4361 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5718 -0.4954 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2132 -1.8948 1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6725 -1.7610 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7375 -0.5401 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4039 -1.1086 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2743 -1.0859 -1.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5137 -1.8030 -1.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0955 -0.0524 0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5731 0.8530 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9877 1.2498 -1.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9563 1.2741 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3902 1.0970 2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6324 0.7674 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5268 -0.3793 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5560 -0.8557 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8601 -0.3460 -2.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9118 -0.6806 -2.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8763 0.5747 -2.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5227 0.6141 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3391 2.1091 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6882 -2.4687 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9971 -0.8293 2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8171 -1.8726 3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5632 -1.6863 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6263 -1.2417 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3185 1.4379 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4403 2.4462 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0788 0.8800 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0007 2.4832 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9568 1.9987 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3088 -0.1547 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1354 -2.2696 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7193 -2.6313 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0292 -2.6883 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3068 -1.6147 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9396 -1.1218 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1024 -2.6796 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2978 -2.1502 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9522 1.6591 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6400 0.4263 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2939 2.0734 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1897 1.7833 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6673 1.6830 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8190 0.3621 2.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1908 -1.6725 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7309 0.2269 -3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3205 1.5749 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9752 -0.3097 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9533 1.4400 -2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7865 2.9598 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3606 2.1584 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4165 2.2562 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 12 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 20 1 0 + 5 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 24 26 1 0 + 26 27 1 0 + 21 28 1 0 + 22 2 1 0 + 9 4 1 0 + 12 8 1 0 + 27 21 1 0 + 1 29 1 0 + 1 30 1 0 + 1 31 1 0 + 3 32 1 0 + 4 33 1 0 + 5 34 1 0 + 6 35 1 0 + 6 36 1 0 + 7 37 1 0 + 7 38 1 0 + 9 39 1 0 + 10 40 1 0 + 10 41 1 0 + 11 42 1 0 + 11 43 1 0 + 15 44 1 0 + 15 45 1 0 + 15 46 1 0 + 19 47 1 0 + 19 48 1 0 + 19 49 1 0 + 20 50 1 0 + 20 51 1 0 + 20 52 1 0 + 23 53 1 0 + 26 54 1 0 + 26 55 1 0 + 27 56 1 0 + 27 57 1 0 + 28 58 1 0 + 28 59 1 0 + 28 60 1 0 +M END diff --git a/structures_3d/RQZAXGRLVPAYTJ-GQFGMJRRSA-N.xyz b/structures_3d/RQZAXGRLVPAYTJ-GQFGMJRRSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ae4685da65082ba11ad36b53625d5e828415b8d9 --- /dev/null +++ b/structures_3d/RQZAXGRLVPAYTJ-GQFGMJRRSA-N.xyz @@ -0,0 +1,62 @@ +60 + +C 4.222094 -1.580701 2.103059 +C 3.153076 -1.027223 1.200276 +C 1.850840 -1.150931 1.506612 +C 0.753363 -0.570649 0.638670 +C 1.213418 0.808400 0.142798 +C 0.111689 1.455115 -0.704466 +C -1.186617 1.635189 0.068813 +C -1.700698 0.436083 0.900748 +C -0.571767 -0.495354 1.441562 +C -1.213208 -1.894848 1.574224 +C -2.672549 -1.761022 1.161605 +C -2.737521 -0.540119 0.210237 +C -2.403899 -1.108596 -1.201988 +O -1.274311 -1.085877 -1.689924 +C -3.513682 -1.803016 -1.961615 +O -4.095477 -0.052385 0.327760 +C -4.573113 0.852980 -0.563431 +O -3.987663 1.249760 -1.557468 +C -5.956330 1.274141 -0.172479 +C -2.390243 1.097003 2.147825 +C 2.632401 0.767439 -0.563674 +C 3.526802 -0.379340 -0.053942 +C 4.556030 -0.855705 -0.779913 +C 4.860089 -0.345999 -2.135306 +O 5.911758 -0.680612 -2.678043 +C 3.876290 0.574669 -2.811037 +C 2.522653 0.614118 -2.104925 +C 3.339075 2.109079 -0.228776 +H 4.688174 -2.468697 1.664473 +H 4.997102 -0.829266 2.288465 +H 3.817147 -1.872592 3.078406 +H 1.563248 -1.686306 2.408623 +H 0.626254 -1.241678 -0.218147 +H 1.318451 1.437858 1.041771 +H 0.440319 2.446212 -1.041549 +H -0.078844 0.879961 -1.611757 +H -1.000746 2.483244 0.744259 +H -1.956760 1.998731 -0.614185 +H -0.308762 -0.154709 2.453982 +H -1.135411 -2.269613 2.600469 +H -0.719281 -2.631284 0.929700 +H -3.029185 -2.688278 0.698643 +H -3.306766 -1.614682 2.044570 +H -3.939558 -1.121778 -2.701315 +H -3.102384 -2.679623 -2.471186 +H -4.297771 -2.150183 -1.284021 +H -5.952189 1.659102 0.850664 +H -6.639957 0.426268 -0.261947 +H -6.293863 2.073421 -0.838586 +H -3.189746 1.783281 1.846610 +H -1.667268 1.683013 2.729359 +H -2.818964 0.362074 2.835371 +H 5.190765 -1.672506 -0.458169 +H 3.730929 0.226879 -3.839766 +H 4.320512 1.574865 -2.853647 +H 1.975222 -0.309699 -2.338898 +H 1.953266 1.439988 -2.546675 +H 2.786487 2.959796 -0.642034 +H 4.360575 2.158414 -0.620451 +H 3.416502 2.256187 0.855178 diff --git a/structures_3d/RRBGTUQJDFBWNN-UHFFFAOYSA-N.pdb b/structures_3d/RRBGTUQJDFBWNN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..58ee3987579b1fdd961dbbb9dd42c8c81578fef3 --- /dev/null +++ b/structures_3d/RRBGTUQJDFBWNN-UHFFFAOYSA-N.pdb @@ -0,0 +1,121 @@ +HETATM 1 N1 UNL 1 -4.957 1.204 4.664 1.00 0.00 N +HETATM 2 C1 UNL 1 -4.448 -0.162 4.636 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.730 -0.474 3.320 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.503 0.409 3.084 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.537 -0.132 2.025 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.935 0.131 0.565 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.767 -0.320 -0.346 1.00 0.00 C +HETATM 8 O1 UNL 1 -0.720 -1.427 -0.887 1.00 0.00 O +HETATM 9 N2 UNL 1 0.242 0.619 -0.442 1.00 0.00 N +HETATM 10 C7 UNL 1 1.589 0.276 -0.905 1.00 0.00 C +HETATM 11 C8 UNL 1 2.421 0.166 0.391 1.00 0.00 C +HETATM 12 O2 UNL 1 2.032 0.662 1.450 1.00 0.00 O +HETATM 13 N3 UNL 1 3.645 -0.468 0.289 1.00 0.00 N +HETATM 14 C9 UNL 1 4.531 -0.493 1.446 1.00 0.00 C +HETATM 15 C10 UNL 1 5.176 0.864 1.779 1.00 0.00 C +HETATM 16 O3 UNL 1 5.833 1.115 2.778 1.00 0.00 O +HETATM 17 O4 UNL 1 4.977 1.829 0.853 1.00 0.00 O +HETATM 18 C11 UNL 1 5.571 -1.623 1.338 1.00 0.00 C +HETATM 19 C12 UNL 1 6.456 -1.658 0.079 1.00 0.00 C +HETATM 20 C13 UNL 1 7.440 -0.501 -0.100 1.00 0.00 C +HETATM 21 C14 UNL 1 8.492 -0.422 1.003 1.00 0.00 C +HETATM 22 N4 UNL 1 9.336 0.748 0.802 1.00 0.00 N +HETATM 23 C15 UNL 1 2.081 1.398 -1.830 1.00 0.00 C +HETATM 24 C16 UNL 1 3.421 1.188 -2.550 1.00 0.00 C +HETATM 25 C17 UNL 1 3.453 -0.044 -3.461 1.00 0.00 C +HETATM 26 C18 UNL 1 4.798 -0.237 -4.176 1.00 0.00 C +HETATM 27 N5 UNL 1 5.151 0.885 -5.038 1.00 0.00 N +HETATM 28 N6 UNL 1 -3.159 -0.555 0.187 1.00 0.00 N +HETATM 29 C19 UNL 1 -3.843 -0.133 -0.937 1.00 0.00 C +HETATM 30 O5 UNL 1 -3.435 0.751 -1.681 1.00 0.00 O +HETATM 31 C20 UNL 1 -5.157 -0.883 -1.232 1.00 0.00 C +HETATM 32 C21 UNL 1 -6.174 -0.646 -0.109 1.00 0.00 C +HETATM 33 C22 UNL 1 -7.616 -1.033 -0.459 1.00 0.00 C +HETATM 34 C23 UNL 1 -8.213 -0.311 -1.672 1.00 0.00 C +HETATM 35 C24 UNL 1 -8.144 1.218 -1.627 1.00 0.00 C +HETATM 36 N7 UNL 1 -8.855 1.765 -0.476 1.00 0.00 N +HETATM 37 N8 UNL 1 -4.910 -2.320 -1.439 1.00 0.00 N +HETATM 38 H1 UNL 1 -5.456 1.362 5.540 1.00 0.00 H +HETATM 39 H2 UNL 1 -5.641 1.328 3.923 1.00 0.00 H +HETATM 40 H3 UNL 1 -5.282 -0.855 4.768 1.00 0.00 H +HETATM 41 H4 UNL 1 -3.764 -0.303 5.476 1.00 0.00 H +HETATM 42 H5 UNL 1 -3.435 -1.533 3.327 1.00 0.00 H +HETATM 43 H6 UNL 1 -4.438 -0.349 2.493 1.00 0.00 H +HETATM 44 H7 UNL 1 -2.811 1.429 2.827 1.00 0.00 H +HETATM 45 H8 UNL 1 -1.946 0.488 4.025 1.00 0.00 H +HETATM 46 H9 UNL 1 -0.572 0.359 2.210 1.00 0.00 H +HETATM 47 H10 UNL 1 -1.365 -1.206 2.186 1.00 0.00 H +HETATM 48 H11 UNL 1 -2.088 1.208 0.412 1.00 0.00 H +HETATM 49 H12 UNL 1 0.226 1.359 0.257 1.00 0.00 H +HETATM 50 H13 UNL 1 1.564 -0.693 -1.411 1.00 0.00 H +HETATM 51 H14 UNL 1 4.048 -0.562 -0.632 1.00 0.00 H +HETATM 52 H15 UNL 1 3.894 -0.719 2.317 1.00 0.00 H +HETATM 53 H16 UNL 1 5.242 2.655 1.301 1.00 0.00 H +HETATM 54 H17 UNL 1 5.016 -2.575 1.357 1.00 0.00 H +HETATM 55 H18 UNL 1 6.205 -1.637 2.235 1.00 0.00 H +HETATM 56 H19 UNL 1 7.024 -2.604 0.086 1.00 0.00 H +HETATM 57 H20 UNL 1 5.813 -1.713 -0.814 1.00 0.00 H +HETATM 58 H21 UNL 1 7.950 -0.638 -1.065 1.00 0.00 H +HETATM 59 H22 UNL 1 6.895 0.442 -0.192 1.00 0.00 H +HETATM 60 H23 UNL 1 8.036 -0.365 1.993 1.00 0.00 H +HETATM 61 H24 UNL 1 9.117 -1.323 0.983 1.00 0.00 H +HETATM 62 H25 UNL 1 10.050 0.776 1.542 1.00 0.00 H +HETATM 63 H26 UNL 1 8.773 1.591 0.926 1.00 0.00 H +HETATM 64 H27 UNL 1 2.158 2.328 -1.249 1.00 0.00 H +HETATM 65 H28 UNL 1 1.316 1.586 -2.595 1.00 0.00 H +HETATM 66 H29 UNL 1 3.591 2.096 -3.150 1.00 0.00 H +HETATM 67 H30 UNL 1 4.244 1.146 -1.832 1.00 0.00 H +HETATM 68 H31 UNL 1 2.645 0.033 -4.203 1.00 0.00 H +HETATM 69 H32 UNL 1 3.258 -0.953 -2.877 1.00 0.00 H +HETATM 70 H33 UNL 1 5.598 -0.392 -3.441 1.00 0.00 H +HETATM 71 H34 UNL 1 4.748 -1.144 -4.790 1.00 0.00 H +HETATM 72 H35 UNL 1 4.364 1.118 -5.647 1.00 0.00 H +HETATM 73 H36 UNL 1 5.333 1.715 -4.473 1.00 0.00 H +HETATM 74 H37 UNL 1 -3.223 -1.543 0.399 1.00 0.00 H +HETATM 75 H38 UNL 1 -5.526 -0.470 -2.176 1.00 0.00 H +HETATM 76 H39 UNL 1 -6.142 0.404 0.204 1.00 0.00 H +HETATM 77 H40 UNL 1 -5.881 -1.220 0.781 1.00 0.00 H +HETATM 78 H41 UNL 1 -7.665 -2.115 -0.641 1.00 0.00 H +HETATM 79 H42 UNL 1 -8.249 -0.841 0.418 1.00 0.00 H +HETATM 80 H43 UNL 1 -9.261 -0.624 -1.774 1.00 0.00 H +HETATM 81 H44 UNL 1 -7.711 -0.658 -2.584 1.00 0.00 H +HETATM 82 H45 UNL 1 -7.106 1.559 -1.603 1.00 0.00 H +HETATM 83 H46 UNL 1 -8.588 1.626 -2.542 1.00 0.00 H +HETATM 84 H47 UNL 1 -8.849 2.785 -0.528 1.00 0.00 H +HETATM 85 H48 UNL 1 -9.833 1.484 -0.519 1.00 0.00 H +HETATM 86 H49 UNL 1 -4.742 -2.789 -0.551 1.00 0.00 H +HETATM 87 H50 UNL 1 -4.075 -2.436 -2.014 1.00 0.00 H +CONECT 1 2 38 39 +CONECT 2 3 40 41 +CONECT 3 4 42 43 +CONECT 4 5 44 45 +CONECT 5 6 46 47 +CONECT 6 7 28 48 +CONECT 7 8 8 9 +CONECT 9 10 49 +CONECT 10 11 23 50 +CONECT 11 12 12 13 +CONECT 13 14 51 +CONECT 14 15 18 52 +CONECT 15 16 16 17 +CONECT 17 53 +CONECT 18 19 54 55 +CONECT 19 20 56 57 +CONECT 20 21 58 59 +CONECT 21 22 60 61 +CONECT 22 62 63 +CONECT 23 24 64 65 +CONECT 24 25 66 67 +CONECT 25 26 68 69 +CONECT 26 27 70 71 +CONECT 27 72 73 +CONECT 28 29 74 +CONECT 29 30 30 31 +CONECT 31 32 37 75 +CONECT 32 33 76 77 +CONECT 33 34 78 79 +CONECT 34 35 80 81 +CONECT 35 36 82 83 +CONECT 36 84 85 +CONECT 37 86 87 +END diff --git a/structures_3d/RRBGTUQJDFBWNN-UHFFFAOYSA-N.sdf b/structures_3d/RRBGTUQJDFBWNN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..16b3832886070c4584dc00eaa1baad76bbe9884c --- /dev/null +++ b/structures_3d/RRBGTUQJDFBWNN-UHFFFAOYSA-N.sdf @@ -0,0 +1,178 @@ + + RDKit 3D + + 87 86 0 0 0 0 0 0 0 0999 V2000 + -4.9571 1.2039 4.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4476 -0.1620 4.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7304 -0.4743 3.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5025 0.4091 3.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5374 -0.1325 2.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9350 0.1313 0.5655 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7670 -0.3200 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7199 -1.4274 -0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2423 0.6192 -0.4423 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5889 0.2759 -0.9050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4205 0.1660 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0319 0.6616 1.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6445 -0.4677 0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5312 -0.4929 1.4458 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.1759 0.8640 1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8327 1.1145 2.7781 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9772 1.8291 0.8531 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5713 -1.6226 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4556 -1.6579 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4400 -0.5009 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4918 -0.4224 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3363 0.7480 0.8018 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0813 1.3977 -1.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4207 1.1882 -2.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4526 -0.0439 -3.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7983 -0.2368 -4.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1507 0.8851 -5.0375 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1590 -0.5553 0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8431 -0.1330 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4347 0.7508 -1.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1572 -0.8829 -1.2323 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.1744 -0.6464 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6162 -1.0331 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2134 -0.3112 -1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1445 1.2177 -1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8547 1.7648 -0.4759 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9097 -2.3199 -1.4391 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4557 1.3621 5.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6410 1.3278 3.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2822 -0.8551 4.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7638 -0.3034 5.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4348 -1.5327 3.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4380 -0.3491 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8113 1.4292 2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9463 0.4875 4.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5724 0.3593 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3652 -1.2058 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0877 1.2077 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2257 1.3585 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5644 -0.6932 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0484 -0.5618 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8944 -0.7193 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2418 2.6547 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0164 -2.5747 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2047 -1.6372 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0243 -2.6039 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8131 -1.7132 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9497 -0.6381 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8951 0.4417 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0356 -0.3649 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1169 -1.3231 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0498 0.7764 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7726 1.5906 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1577 2.3279 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3161 1.5862 -2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5913 2.0965 -3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2440 1.1462 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6448 0.0326 -4.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2584 -0.9533 -2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5979 -0.3921 -3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7482 -1.1441 -4.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3641 1.1181 -5.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3331 1.7150 -4.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2225 -1.5428 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5260 -0.4702 -2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1421 0.4039 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8808 -1.2195 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6652 -2.1153 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2491 -0.8410 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2614 -0.6239 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7111 -0.6576 -2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1057 1.5589 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5876 1.6258 -2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8489 2.7854 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8326 1.4843 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7417 -2.7888 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0755 -2.4360 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 14 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 10 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 6 28 1 0 + 28 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 31 37 1 0 + 1 38 1 0 + 1 39 1 0 + 2 40 1 0 + 2 41 1 0 + 3 42 1 0 + 3 43 1 0 + 4 44 1 0 + 4 45 1 0 + 5 46 1 0 + 5 47 1 0 + 6 48 1 1 + 9 49 1 0 + 10 50 1 6 + 13 51 1 0 + 14 52 1 1 + 17 53 1 0 + 18 54 1 0 + 18 55 1 0 + 19 56 1 0 + 19 57 1 0 + 20 58 1 0 + 20 59 1 0 + 21 60 1 0 + 21 61 1 0 + 22 62 1 0 + 22 63 1 0 + 23 64 1 0 + 23 65 1 0 + 24 66 1 0 + 24 67 1 0 + 25 68 1 0 + 25 69 1 0 + 26 70 1 0 + 26 71 1 0 + 27 72 1 0 + 27 73 1 0 + 28 74 1 0 + 31 75 1 6 + 32 76 1 0 + 32 77 1 0 + 33 78 1 0 + 33 79 1 0 + 34 80 1 0 + 34 81 1 0 + 35 82 1 0 + 35 83 1 0 + 36 84 1 0 + 36 85 1 0 + 37 86 1 0 + 37 87 1 0 +M END diff --git a/structures_3d/RRBGTUQJDFBWNN-UHFFFAOYSA-N.xyz b/structures_3d/RRBGTUQJDFBWNN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c6a54294692f9adf02fa71ab451519fbb0db24a7 --- /dev/null +++ b/structures_3d/RRBGTUQJDFBWNN-UHFFFAOYSA-N.xyz @@ -0,0 +1,89 @@ +87 + +N -4.957096 1.203899 4.664047 +C -4.447645 -0.162050 4.635543 +C -3.730440 -0.474286 3.319705 +C -2.502518 0.409102 3.084114 +C -1.537351 -0.132488 2.024892 +C -1.934954 0.131308 0.565456 +C -0.766982 -0.319962 -0.346358 +O -0.719889 -1.427418 -0.886988 +N 0.242338 0.619208 -0.442287 +C 1.588880 0.275916 -0.904974 +C 2.420550 0.165996 0.390970 +O 2.031947 0.661582 1.450107 +N 3.644502 -0.467666 0.288773 +C 4.531186 -0.492877 1.445840 +C 5.175950 0.863998 1.778675 +O 5.832746 1.114519 2.778097 +O 4.977227 1.829106 0.853117 +C 5.571321 -1.622642 1.337671 +C 6.455643 -1.657862 0.079208 +C 7.439953 -0.500900 -0.100164 +C 8.491755 -0.422365 1.002643 +N 9.336254 0.748025 0.801776 +C 2.081294 1.397714 -1.830095 +C 3.420652 1.188158 -2.550336 +C 3.452583 -0.043943 -3.461088 +C 4.798305 -0.236826 -4.176216 +N 5.150749 0.885119 -5.037505 +N -3.158965 -0.555348 0.187320 +C -3.843063 -0.133033 -0.937305 +O -3.434709 0.750771 -1.681294 +C -5.157176 -0.882851 -1.232251 +C -6.174423 -0.646403 -0.109159 +C -7.616234 -1.033129 -0.459366 +C -8.213386 -0.311175 -1.671674 +C -8.144463 1.217683 -1.627111 +N -8.854677 1.764796 -0.475937 +N -4.909651 -2.319862 -1.439095 +H -5.455712 1.362109 5.539646 +H -5.640971 1.327786 3.922723 +H -5.282154 -0.855099 4.768206 +H -3.763827 -0.303434 5.475625 +H -3.434761 -1.532651 3.327259 +H -4.437976 -0.349148 2.492646 +H -2.811270 1.429233 2.826604 +H -1.946315 0.487532 4.024721 +H -0.572407 0.359349 2.210056 +H -1.365227 -1.205807 2.186397 +H -2.087664 1.207730 0.411665 +H 0.225701 1.358509 0.257033 +H 1.564436 -0.693220 -1.411077 +H 4.048396 -0.561836 -0.631622 +H 3.894431 -0.719337 2.316683 +H 5.241797 2.654659 1.301390 +H 5.016437 -2.574700 1.356528 +H 6.204655 -1.637222 2.235080 +H 7.024329 -2.603927 0.085504 +H 5.813063 -1.713198 -0.813740 +H 7.949715 -0.638100 -1.065164 +H 6.895062 0.441659 -0.191885 +H 8.035624 -0.364859 1.992597 +H 9.116933 -1.323101 0.983165 +H 10.049831 0.776449 1.542221 +H 8.772578 1.590573 0.926325 +H 2.157656 2.327943 -1.249461 +H 1.316057 1.586213 -2.594892 +H 3.591340 2.096481 -3.150386 +H 4.244019 1.146169 -1.831683 +H 2.644781 0.032559 -4.202712 +H 3.258371 -0.953290 -2.877397 +H 5.597876 -0.392084 -3.440849 +H 4.748210 -1.144076 -4.789777 +H 4.364053 1.118149 -5.646709 +H 5.333061 1.715022 -4.472836 +H -3.222548 -1.542831 0.398954 +H -5.526035 -0.470157 -2.176110 +H -6.142114 0.403933 0.204018 +H -5.880820 -1.219509 0.780971 +H -7.665171 -2.115290 -0.641230 +H -8.249070 -0.841047 0.417790 +H -9.261424 -0.623853 -1.773615 +H -7.711146 -0.657580 -2.584395 +H -7.105737 1.558865 -1.603246 +H -8.587606 1.625815 -2.542178 +H -8.848915 2.785361 -0.528039 +H -9.832628 1.484264 -0.519183 +H -4.741666 -2.788826 -0.550666 +H -4.075459 -2.435996 -2.013705 diff --git a/structures_3d/RRDPWAPIJGSANI-SSDOTTSWSA-N.pdb b/structures_3d/RRDPWAPIJGSANI-SSDOTTSWSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c5c97cd9863b5f368c07d7713c7ce4eb1484554f --- /dev/null +++ b/structures_3d/RRDPWAPIJGSANI-SSDOTTSWSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 2.426 -0.096 0.389 1.00 0.00 C +HETATM 2 C2 UNL 1 1.643 1.191 0.605 1.00 0.00 C +HETATM 3 C3 UNL 1 0.180 0.921 0.972 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.368 -0.400 0.398 1.00 0.00 C +HETATM 5 C5 UNL 1 0.327 -0.754 -0.926 1.00 0.00 C +HETATM 6 C6 UNL 1 1.837 -0.934 -0.746 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.906 -0.418 0.306 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.476 0.386 -0.864 1.00 0.00 C +HETATM 9 O1 UNL 1 -2.898 -0.097 -1.905 1.00 0.00 O +HETATM 10 O2 UNL 1 -2.497 1.715 -0.667 1.00 0.00 O +HETATM 11 O3 UNL 1 -2.329 -1.785 0.178 1.00 0.00 O +HETATM 12 H1 UNL 1 2.418 -0.682 1.317 1.00 0.00 H +HETATM 13 H2 UNL 1 3.476 0.130 0.173 1.00 0.00 H +HETATM 14 H3 UNL 1 1.680 1.791 -0.313 1.00 0.00 H +HETATM 15 H4 UNL 1 2.112 1.794 1.391 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.412 1.783 0.652 1.00 0.00 H +HETATM 17 H6 UNL 1 0.084 0.884 2.065 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.093 -1.195 1.107 1.00 0.00 H +HETATM 19 H8 UNL 1 0.153 0.046 -1.658 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.091 -1.669 -1.360 1.00 0.00 H +HETATM 21 H10 UNL 1 2.064 -1.990 -0.555 1.00 0.00 H +HETATM 22 H11 UNL 1 2.335 -0.682 -1.690 1.00 0.00 H +HETATM 23 H12 UNL 1 -2.357 -0.048 1.233 1.00 0.00 H +HETATM 24 H13 UNL 1 -2.903 2.075 -1.483 1.00 0.00 H +HETATM 25 H14 UNL 1 -2.405 -1.967 -0.780 1.00 0.00 H +CONECT 1 2 6 12 13 +CONECT 2 3 14 15 +CONECT 3 4 16 17 +CONECT 4 5 7 18 +CONECT 5 6 19 20 +CONECT 6 21 22 +CONECT 7 8 11 23 +CONECT 8 9 9 10 +CONECT 10 24 +CONECT 11 25 +END diff --git a/structures_3d/RRDPWAPIJGSANI-SSDOTTSWSA-N.sdf b/structures_3d/RRDPWAPIJGSANI-SSDOTTSWSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..460f74e1bdd7f4c25d84958c87b19eec66286311 --- /dev/null +++ b/structures_3d/RRDPWAPIJGSANI-SSDOTTSWSA-N.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + 2.4257 -0.0955 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6426 1.1908 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1801 0.9210 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3683 -0.3997 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3266 -0.7536 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8374 -0.9341 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9057 -0.4180 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4756 0.3857 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8978 -0.0969 -1.9055 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4971 1.7150 -0.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3285 -1.7853 0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4181 -0.6815 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4761 0.1301 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6799 1.7911 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1122 1.7940 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4122 1.7833 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0839 0.8839 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0930 -1.1951 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1530 0.0459 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0911 -1.6692 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0641 -1.9901 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3351 -0.6819 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3568 -0.0478 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9035 2.0752 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4051 -1.9673 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 11 1 0 + 6 1 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 10 24 1 0 + 11 25 1 0 +M END diff --git a/structures_3d/RRDPWAPIJGSANI-SSDOTTSWSA-N.xyz b/structures_3d/RRDPWAPIJGSANI-SSDOTTSWSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..573ddda89041b63951cb6d6f6d2f9fc307a87170 --- /dev/null +++ b/structures_3d/RRDPWAPIJGSANI-SSDOTTSWSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C 2.425722 -0.095507 0.389241 +C 1.642554 1.190819 0.605370 +C 0.180071 0.920971 0.972060 +C -0.368252 -0.399671 0.397606 +C 0.326590 -0.753627 -0.925946 +C 1.837378 -0.934071 -0.745977 +C -1.905694 -0.418021 0.305825 +C -2.475606 0.385656 -0.863647 +O -2.897796 -0.096896 -1.905458 +O -2.497091 1.714988 -0.666767 +O -2.328519 -1.785342 0.177569 +H 2.418063 -0.681509 1.316967 +H 3.476083 0.130149 0.172971 +H 1.679867 1.791096 -0.312615 +H 2.112196 1.793976 1.390667 +H -0.412203 1.783289 0.652145 +H 0.083935 0.883947 2.064952 +H -0.092957 -1.195066 1.107035 +H 0.152963 0.045872 -1.657601 +H -0.091123 -1.669168 -1.360245 +H 2.064140 -1.990124 -0.555243 +H 2.335054 -0.681895 -1.690334 +H -2.356757 -0.047779 1.232697 +H -2.903500 2.075214 -1.483176 +H -2.405118 -1.967301 -0.779957 diff --git a/structures_3d/RRDPWAPIJGSANI-ZETCQYMHSA-N.pdb b/structures_3d/RRDPWAPIJGSANI-ZETCQYMHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c5c97cd9863b5f368c07d7713c7ce4eb1484554f --- /dev/null +++ b/structures_3d/RRDPWAPIJGSANI-ZETCQYMHSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 2.426 -0.096 0.389 1.00 0.00 C +HETATM 2 C2 UNL 1 1.643 1.191 0.605 1.00 0.00 C +HETATM 3 C3 UNL 1 0.180 0.921 0.972 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.368 -0.400 0.398 1.00 0.00 C +HETATM 5 C5 UNL 1 0.327 -0.754 -0.926 1.00 0.00 C +HETATM 6 C6 UNL 1 1.837 -0.934 -0.746 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.906 -0.418 0.306 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.476 0.386 -0.864 1.00 0.00 C +HETATM 9 O1 UNL 1 -2.898 -0.097 -1.905 1.00 0.00 O +HETATM 10 O2 UNL 1 -2.497 1.715 -0.667 1.00 0.00 O +HETATM 11 O3 UNL 1 -2.329 -1.785 0.178 1.00 0.00 O +HETATM 12 H1 UNL 1 2.418 -0.682 1.317 1.00 0.00 H +HETATM 13 H2 UNL 1 3.476 0.130 0.173 1.00 0.00 H +HETATM 14 H3 UNL 1 1.680 1.791 -0.313 1.00 0.00 H +HETATM 15 H4 UNL 1 2.112 1.794 1.391 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.412 1.783 0.652 1.00 0.00 H +HETATM 17 H6 UNL 1 0.084 0.884 2.065 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.093 -1.195 1.107 1.00 0.00 H +HETATM 19 H8 UNL 1 0.153 0.046 -1.658 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.091 -1.669 -1.360 1.00 0.00 H +HETATM 21 H10 UNL 1 2.064 -1.990 -0.555 1.00 0.00 H +HETATM 22 H11 UNL 1 2.335 -0.682 -1.690 1.00 0.00 H +HETATM 23 H12 UNL 1 -2.357 -0.048 1.233 1.00 0.00 H +HETATM 24 H13 UNL 1 -2.903 2.075 -1.483 1.00 0.00 H +HETATM 25 H14 UNL 1 -2.405 -1.967 -0.780 1.00 0.00 H +CONECT 1 2 6 12 13 +CONECT 2 3 14 15 +CONECT 3 4 16 17 +CONECT 4 5 7 18 +CONECT 5 6 19 20 +CONECT 6 21 22 +CONECT 7 8 11 23 +CONECT 8 9 9 10 +CONECT 10 24 +CONECT 11 25 +END diff --git a/structures_3d/RRDPWAPIJGSANI-ZETCQYMHSA-N.sdf b/structures_3d/RRDPWAPIJGSANI-ZETCQYMHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..460f74e1bdd7f4c25d84958c87b19eec66286311 --- /dev/null +++ b/structures_3d/RRDPWAPIJGSANI-ZETCQYMHSA-N.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + 2.4257 -0.0955 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6426 1.1908 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1801 0.9210 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3683 -0.3997 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3266 -0.7536 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8374 -0.9341 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9057 -0.4180 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4756 0.3857 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8978 -0.0969 -1.9055 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4971 1.7150 -0.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3285 -1.7853 0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4181 -0.6815 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4761 0.1301 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6799 1.7911 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1122 1.7940 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4122 1.7833 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0839 0.8839 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0930 -1.1951 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1530 0.0459 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0911 -1.6692 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0641 -1.9901 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3351 -0.6819 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3568 -0.0478 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9035 2.0752 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4051 -1.9673 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 11 1 0 + 6 1 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 10 24 1 0 + 11 25 1 0 +M END diff --git a/structures_3d/RRDPWAPIJGSANI-ZETCQYMHSA-N.xyz b/structures_3d/RRDPWAPIJGSANI-ZETCQYMHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..573ddda89041b63951cb6d6f6d2f9fc307a87170 --- /dev/null +++ b/structures_3d/RRDPWAPIJGSANI-ZETCQYMHSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C 2.425722 -0.095507 0.389241 +C 1.642554 1.190819 0.605370 +C 0.180071 0.920971 0.972060 +C -0.368252 -0.399671 0.397606 +C 0.326590 -0.753627 -0.925946 +C 1.837378 -0.934071 -0.745977 +C -1.905694 -0.418021 0.305825 +C -2.475606 0.385656 -0.863647 +O -2.897796 -0.096896 -1.905458 +O -2.497091 1.714988 -0.666767 +O -2.328519 -1.785342 0.177569 +H 2.418063 -0.681509 1.316967 +H 3.476083 0.130149 0.172971 +H 1.679867 1.791096 -0.312615 +H 2.112196 1.793976 1.390667 +H -0.412203 1.783289 0.652145 +H 0.083935 0.883947 2.064952 +H -0.092957 -1.195066 1.107035 +H 0.152963 0.045872 -1.657601 +H -0.091123 -1.669168 -1.360245 +H 2.064140 -1.990124 -0.555243 +H 2.335054 -0.681895 -1.690334 +H -2.356757 -0.047779 1.232697 +H -2.903500 2.075214 -1.483176 +H -2.405118 -1.967301 -0.779957 diff --git a/structures_3d/RROYZCOHTAZVHZ-UHFFFAOYSA-N.pdb b/structures_3d/RROYZCOHTAZVHZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..baa88ac1fdb877d5920877004b3eca57cc4e6ee7 --- /dev/null +++ b/structures_3d/RROYZCOHTAZVHZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,69 @@ +HETATM 1 C1 UNL 1 -5.223 0.583 -0.199 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.864 0.279 -0.052 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.453 -0.867 0.637 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.440 -1.702 1.178 1.00 0.00 C +HETATM 5 C5 UNL 1 -5.798 -1.401 1.035 1.00 0.00 C +HETATM 6 C6 UNL 1 -6.204 -0.252 0.347 1.00 0.00 C +HETATM 7 C7 UNL 1 -7.669 0.069 0.195 1.00 0.00 C +HETATM 8 N1 UNL 1 -8.342 -0.915 -0.643 1.00 0.00 N +HETATM 9 N2 UNL 1 -2.102 -1.212 0.844 1.00 0.00 N +HETATM 10 C8 UNL 1 -0.997 -0.423 0.683 1.00 0.00 C +HETATM 11 N3 UNL 1 0.095 -0.921 0.210 1.00 0.00 N +HETATM 12 C9 UNL 1 1.185 -0.103 0.071 1.00 0.00 C +HETATM 13 N4 UNL 1 1.171 1.128 0.451 1.00 0.00 N +HETATM 14 C10 UNL 1 0.056 1.649 1.018 1.00 0.00 C +HETATM 15 O1 UNL 1 0.008 2.786 1.479 1.00 0.00 O +HETATM 16 N5 UNL 1 -1.046 0.867 1.073 1.00 0.00 N +HETATM 17 N6 UNL 1 2.257 -0.728 -0.508 1.00 0.00 N +HETATM 18 C11 UNL 1 3.559 -0.282 -0.781 1.00 0.00 C +HETATM 19 C12 UNL 1 4.434 -1.156 -1.449 1.00 0.00 C +HETATM 20 C13 UNL 1 5.744 -0.781 -1.771 1.00 0.00 C +HETATM 21 C14 UNL 1 6.218 0.490 -1.437 1.00 0.00 C +HETATM 22 C15 UNL 1 5.355 1.368 -0.772 1.00 0.00 C +HETATM 23 C16 UNL 1 4.045 0.986 -0.453 1.00 0.00 C +HETATM 24 C17 UNL 1 7.624 0.910 -1.777 1.00 0.00 C +HETATM 25 N7 UNL 1 8.441 1.053 -0.579 1.00 0.00 N +HETATM 26 H1 UNL 1 -5.507 1.477 -0.751 1.00 0.00 H +HETATM 27 H2 UNL 1 -3.142 0.941 -0.522 1.00 0.00 H +HETATM 28 H3 UNL 1 -4.160 -2.597 1.729 1.00 0.00 H +HETATM 29 H4 UNL 1 -6.544 -2.071 1.459 1.00 0.00 H +HETATM 30 H5 UNL 1 -8.137 0.095 1.185 1.00 0.00 H +HETATM 31 H6 UNL 1 -7.798 1.065 -0.243 1.00 0.00 H +HETATM 32 H7 UNL 1 -9.301 -0.615 -0.804 1.00 0.00 H +HETATM 33 H8 UNL 1 -7.890 -0.935 -1.556 1.00 0.00 H +HETATM 34 H9 UNL 1 -1.926 -2.188 0.626 1.00 0.00 H +HETATM 35 H10 UNL 1 -1.852 1.243 1.542 1.00 0.00 H +HETATM 36 H11 UNL 1 2.071 -1.692 -0.737 1.00 0.00 H +HETATM 37 H12 UNL 1 4.101 -2.152 -1.732 1.00 0.00 H +HETATM 38 H13 UNL 1 6.386 -1.491 -2.286 1.00 0.00 H +HETATM 39 H14 UNL 1 5.703 2.359 -0.487 1.00 0.00 H +HETATM 40 H15 UNL 1 3.426 1.713 0.066 1.00 0.00 H +HETATM 41 H16 UNL 1 7.596 1.860 -2.322 1.00 0.00 H +HETATM 42 H17 UNL 1 8.088 0.176 -2.446 1.00 0.00 H +HETATM 43 H18 UNL 1 9.409 1.211 -0.850 1.00 0.00 H +HETATM 44 H19 UNL 1 8.422 0.176 -0.061 1.00 0.00 H +CONECT 1 2 2 6 26 +CONECT 2 3 27 +CONECT 3 4 4 9 +CONECT 4 5 28 +CONECT 5 6 6 29 +CONECT 6 7 +CONECT 7 8 30 31 +CONECT 8 32 33 +CONECT 9 10 34 +CONECT 10 11 11 16 +CONECT 11 12 +CONECT 12 13 13 17 +CONECT 13 14 +CONECT 14 15 15 16 +CONECT 16 35 +CONECT 17 18 36 +CONECT 18 19 23 23 +CONECT 19 20 20 37 +CONECT 20 21 38 +CONECT 21 22 22 24 +CONECT 22 23 39 +CONECT 23 40 +CONECT 24 25 41 42 +CONECT 25 43 44 +END diff --git a/structures_3d/RROYZCOHTAZVHZ-UHFFFAOYSA-N.sdf b/structures_3d/RROYZCOHTAZVHZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d02a8b27292c56a27fce108081882eb93499e399 --- /dev/null +++ b/structures_3d/RROYZCOHTAZVHZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,95 @@ + + RDKit 3D + + 44 46 0 0 0 0 0 0 0 0999 V2000 + -5.2234 0.5831 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8645 0.2793 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4531 -0.8673 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4400 -1.7025 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7976 -1.4012 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2042 -0.2521 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6688 0.0691 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3421 -0.9154 -0.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1016 -1.2119 0.8437 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9973 -0.4234 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0949 -0.9211 0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1853 -0.1035 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1709 1.1284 0.4508 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0561 1.6489 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0076 2.7860 1.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0456 0.8667 1.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2569 -0.7276 -0.5082 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5586 -0.2815 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4338 -1.1556 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7440 -0.7808 -1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2179 0.4904 -1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3552 1.3675 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0448 0.9863 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6239 0.9100 -1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4410 1.0526 -0.5794 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5070 1.4766 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1420 0.9415 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1598 -2.5974 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5440 -2.0709 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1366 0.0949 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7982 1.0654 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3014 -0.6153 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8896 -0.9350 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9258 -2.1879 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8521 1.2429 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0712 -1.6924 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1013 -2.1518 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3864 -1.4912 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7029 2.3592 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4265 1.7126 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5961 1.8605 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0883 0.1762 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4087 1.2115 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4221 0.1761 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 3 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 21 24 1 0 + 24 25 1 0 + 6 1 1 0 + 16 10 1 0 + 23 18 2 0 + 1 26 1 0 + 2 27 1 0 + 4 28 1 0 + 5 29 1 0 + 7 30 1 0 + 7 31 1 0 + 8 32 1 0 + 8 33 1 0 + 9 34 1 0 + 16 35 1 0 + 17 36 1 0 + 19 37 1 0 + 20 38 1 0 + 22 39 1 0 + 23 40 1 0 + 24 41 1 0 + 24 42 1 0 + 25 43 1 0 + 25 44 1 0 +M END diff --git a/structures_3d/RROYZCOHTAZVHZ-UHFFFAOYSA-N.xyz b/structures_3d/RROYZCOHTAZVHZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6d092eabb8275003ff56111c5975c4cf8b33b1a2 --- /dev/null +++ b/structures_3d/RROYZCOHTAZVHZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,46 @@ +44 + +C -5.223384 0.583093 -0.198674 +C -3.864472 0.279303 -0.051622 +C -3.453053 -0.867263 0.637406 +C -4.439970 -1.702500 1.178070 +C -5.797577 -1.401219 1.035260 +C -6.204222 -0.252070 0.347287 +C -7.668772 0.069085 0.194644 +N -8.342115 -0.915378 -0.642872 +N -2.101614 -1.211880 0.843662 +C -0.997261 -0.423393 0.682536 +N 0.094945 -0.921139 0.209996 +C 1.185271 -0.103485 0.070593 +N 1.170933 1.128371 0.450819 +C 0.056145 1.648897 1.017797 +O 0.007636 2.785954 1.478779 +N -1.045571 0.866732 1.072713 +N 2.256927 -0.727575 -0.508153 +C 3.558633 -0.281507 -0.781222 +C 4.433834 -1.155615 -1.449218 +C 5.744044 -0.780820 -1.770940 +C 6.217947 0.490353 -1.437408 +C 5.355208 1.367545 -0.771683 +C 4.044816 0.986337 -0.453190 +C 7.623923 0.909994 -1.777409 +N 8.440974 1.052593 -0.579392 +H -5.506989 1.476623 -0.750993 +H -3.142042 0.941488 -0.521902 +H -4.159832 -2.597358 1.729369 +H -6.544042 -2.070905 1.458864 +H -8.136619 0.094933 1.185364 +H -7.798152 1.065450 -0.243378 +H -9.301357 -0.615287 -0.804296 +H -7.889591 -0.934979 -1.555739 +H -1.925837 -2.187852 0.626188 +H -1.852140 1.242871 1.541858 +H 2.071180 -1.692429 -0.736703 +H 4.101286 -2.151754 -1.731760 +H 6.386421 -1.491232 -2.285521 +H 5.702853 2.359222 -0.487213 +H 3.426473 1.712561 0.065732 +H 7.596093 1.860495 -2.322266 +H 8.088301 0.176179 -2.446290 +H 9.408653 1.211492 -0.849960 +H 8.422116 0.176068 -0.060657 diff --git a/structures_3d/RSSUYQNFAWFSGL-UHFFFAOYSA-N.pdb b/structures_3d/RSSUYQNFAWFSGL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5c2d56f90c2bff41a1906805a9943936306cf094 --- /dev/null +++ b/structures_3d/RSSUYQNFAWFSGL-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 4.341 0.153 0.370 1.00 0.00 C +HETATM 2 N1 UNL 1 2.878 0.105 0.207 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 2.133 1.184 0.533 1.00 0.00 C +HETATM 4 C3 UNL 1 0.749 1.155 0.397 1.00 0.00 C +HETATM 5 C4 UNL 1 0.111 0.005 -0.077 1.00 0.00 C +HETATM 6 C5 UNL 1 0.912 -1.095 -0.398 1.00 0.00 C +HETATM 7 C6 UNL 1 2.293 -1.026 -0.245 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.351 -0.047 -0.229 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.938 -0.396 -1.458 1.00 0.00 C +HETATM 10 C9 UNL 1 -3.328 -0.446 -1.605 1.00 0.00 C +HETATM 11 C10 UNL 1 -4.149 -0.147 -0.522 1.00 0.00 C +HETATM 12 C11 UNL 1 -3.593 0.200 0.706 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.202 0.250 0.849 1.00 0.00 C +HETATM 14 BR1 UNL 1 -6.026 -0.214 -0.718 1.00 0.00 BR +HETATM 15 H1 UNL 1 4.685 1.179 0.214 1.00 0.00 H +HETATM 16 H2 UNL 1 4.806 -0.500 -0.373 1.00 0.00 H +HETATM 17 H3 UNL 1 4.569 -0.184 1.384 1.00 0.00 H +HETATM 18 H4 UNL 1 2.651 2.065 0.900 1.00 0.00 H +HETATM 19 H5 UNL 1 0.169 2.041 0.654 1.00 0.00 H +HETATM 20 H6 UNL 1 0.461 -2.019 -0.757 1.00 0.00 H +HETATM 21 H7 UNL 1 2.935 -1.870 -0.479 1.00 0.00 H +HETATM 22 H8 UNL 1 -1.320 -0.623 -2.325 1.00 0.00 H +HETATM 23 H9 UNL 1 -3.759 -0.714 -2.567 1.00 0.00 H +HETATM 24 H10 UNL 1 -4.231 0.431 1.556 1.00 0.00 H +HETATM 25 H11 UNL 1 -1.794 0.513 1.824 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 3 7 +CONECT 3 4 18 +CONECT 4 5 5 19 +CONECT 5 6 8 +CONECT 6 7 7 20 +CONECT 7 21 +CONECT 8 9 13 13 +CONECT 9 10 10 22 +CONECT 10 11 23 +CONECT 11 12 12 14 +CONECT 12 13 24 +CONECT 13 25 +END diff --git a/structures_3d/RSSUYQNFAWFSGL-UHFFFAOYSA-N.sdf b/structures_3d/RSSUYQNFAWFSGL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..31c89dc5c39afa7f728e31736586068db8452af3 --- /dev/null +++ b/structures_3d/RSSUYQNFAWFSGL-UHFFFAOYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 25 26 0 0 0 0 0 0 0 0999 V2000 + 4.3412 0.1535 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8781 0.1050 0.2067 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1329 1.1838 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7486 1.1549 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1108 0.0049 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9116 -1.0950 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2926 -1.0256 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3510 -0.0473 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9381 -0.3960 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3282 -0.4455 -1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1489 -0.1472 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5927 0.2002 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2023 0.2501 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0264 -0.2143 -0.7179 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6852 1.1793 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8063 -0.5001 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5686 -0.1844 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6514 2.0652 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1692 2.0410 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4607 -2.0194 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9351 -1.8700 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3203 -0.6225 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7591 -0.7143 -2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2308 0.4308 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7945 0.5132 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 11 14 1 0 + 7 2 1 0 + 13 8 2 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 3 18 1 0 + 4 19 1 0 + 6 20 1 0 + 7 21 1 0 + 9 22 1 0 + 10 23 1 0 + 12 24 1 0 + 13 25 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/RSSUYQNFAWFSGL-UHFFFAOYSA-N.xyz b/structures_3d/RSSUYQNFAWFSGL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..617d8f24d26248512a7ccec4259e85713c56bef2 --- /dev/null +++ b/structures_3d/RSSUYQNFAWFSGL-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C 4.341161 0.153491 0.369615 +N 2.878091 0.105022 0.206733 +C 2.132898 1.183845 0.532549 +C 0.748630 1.154949 0.397404 +C 0.110821 0.004873 -0.076794 +C 0.911608 -1.095020 -0.398271 +C 2.292560 -1.025555 -0.245212 +C -1.351002 -0.047269 -0.229358 +C -1.938067 -0.396044 -1.458317 +C -3.328152 -0.445533 -1.605239 +C -4.148894 -0.147246 -0.521727 +C -3.592697 0.200222 0.705673 +C -2.202278 0.250075 0.849313 +Br -6.026395 -0.214326 -0.717910 +H 4.685161 1.179262 0.213944 +H 4.806301 -0.500119 -0.372818 +H 4.568637 -0.184432 1.383606 +H 2.651394 2.065179 0.899845 +H 0.169200 2.040951 0.654419 +H 0.460735 -2.019417 -0.757460 +H 2.935050 -1.870043 -0.478753 +H -1.320343 -0.622547 -2.325344 +H -3.759097 -0.714261 -2.567019 +H -4.230822 0.430759 1.555733 +H -1.794499 0.513182 1.823527 diff --git a/structures_3d/RTHYXYOJKHGZJT-UHFFFAOYSA-N.pdb b/structures_3d/RTHYXYOJKHGZJT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5332c408333eb0e4aa0eb704a6b077f2930dbe13 --- /dev/null +++ b/structures_3d/RTHYXYOJKHGZJT-UHFFFAOYSA-N.pdb @@ -0,0 +1,7 @@ +HETATM 1 N1 UNL 1 -2.116 -0.549 1.271 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -1.669 0.616 1.097 1.00 0.00 O +HETATM 3 O2 UNL 1 -2.946 -0.859 2.329 1.00 0.00 O1- +HETATM 4 O3 UNL 1 -1.762 -1.532 0.377 1.00 0.00 O1- +HETATM 5 RB1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 RB1+ +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/RTHYXYOJKHGZJT-UHFFFAOYSA-N.sdf b/structures_3d/RTHYXYOJKHGZJT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0c0857640e4c284f72608e56d57bb0d97ce96019 --- /dev/null +++ b/structures_3d/RTHYXYOJKHGZJT-UHFFFAOYSA-N.sdf @@ -0,0 +1,14 @@ + + RDKit 3D + + 5 3 0 0 0 0 0 0 0 0999 V2000 + -2.1158 -0.5491 1.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6686 0.6164 1.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9458 -0.8587 2.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7619 -1.5320 0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Rb 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 4 1 1 3 -1 4 -1 5 1 +M END diff --git a/structures_3d/RTHYXYOJKHGZJT-UHFFFAOYSA-N.xyz b/structures_3d/RTHYXYOJKHGZJT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ecb3d24d3e25c7c768235f585526dd41469cb777 --- /dev/null +++ b/structures_3d/RTHYXYOJKHGZJT-UHFFFAOYSA-N.xyz @@ -0,0 +1,7 @@ +5 + +N -2.115780 -0.549054 1.270767 +O -1.668556 0.616354 1.097141 +O -2.945829 -0.858726 2.328994 +O -1.761938 -1.532018 0.376992 +Rb -4.990559 0.713629 -2.431906 diff --git a/structures_3d/RTZKZFJDLAIYFH-UHFFFAOYSA-N.pdb b/structures_3d/RTZKZFJDLAIYFH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cfc1af5928806f44a88c23e182c3212bea7af135 --- /dev/null +++ b/structures_3d/RTZKZFJDLAIYFH-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 2.291 0.777 0.174 1.00 0.00 C +HETATM 2 C2 UNL 1 1.235 -0.300 0.019 1.00 0.00 C +HETATM 3 O1 UNL 1 -0.048 0.322 0.031 1.00 0.00 O +HETATM 4 C3 UNL 1 -1.098 -0.631 -0.110 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.421 0.106 -0.087 1.00 0.00 C +HETATM 6 H1 UNL 1 3.295 0.342 0.169 1.00 0.00 H +HETATM 7 H2 UNL 1 2.148 1.326 1.110 1.00 0.00 H +HETATM 8 H3 UNL 1 2.219 1.507 -0.639 1.00 0.00 H +HETATM 9 H4 UNL 1 1.380 -0.830 -0.928 1.00 0.00 H +HETATM 10 H5 UNL 1 1.308 -1.014 0.846 1.00 0.00 H +HETATM 11 H6 UNL 1 -1.058 -1.351 0.715 1.00 0.00 H +HETATM 12 H7 UNL 1 -0.986 -1.167 -1.059 1.00 0.00 H +HETATM 13 H8 UNL 1 -3.258 -0.590 -0.194 1.00 0.00 H +HETATM 14 H9 UNL 1 -2.467 0.841 -0.898 1.00 0.00 H +HETATM 15 H10 UNL 1 -2.539 0.660 0.850 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 9 10 +CONECT 3 4 +CONECT 4 5 11 12 +CONECT 5 13 14 15 +END diff --git a/structures_3d/RTZKZFJDLAIYFH-UHFFFAOYSA-N.sdf b/structures_3d/RTZKZFJDLAIYFH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4f472a9ef973afa0fd0b722be3c9647022c8bdef --- /dev/null +++ b/structures_3d/RTZKZFJDLAIYFH-UHFFFAOYSA-N.sdf @@ -0,0 +1,34 @@ + + RDKit 3D + + 15 14 0 0 0 0 0 0 0 0999 V2000 + 2.2910 0.7768 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2351 -0.2995 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0476 0.3223 0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0977 -0.6314 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4215 0.1065 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2946 0.3424 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1475 1.3262 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2186 1.5075 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3801 -0.8301 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3079 -1.0141 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0581 -1.3506 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9859 -1.1667 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2581 -0.5897 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4675 0.8409 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5386 0.6597 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 5 15 1 0 +M END diff --git a/structures_3d/RTZKZFJDLAIYFH-UHFFFAOYSA-N.xyz b/structures_3d/RTZKZFJDLAIYFH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..91f12874e4d57a2a3362b61e8680f2dd12071367 --- /dev/null +++ b/structures_3d/RTZKZFJDLAIYFH-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +C 2.291044 0.776783 0.173637 +C 1.235101 -0.299534 0.019165 +O -0.047584 0.322269 0.031465 +C -1.097653 -0.631356 -0.110052 +C -2.421456 0.106454 -0.087401 +H 3.294638 0.342402 0.169416 +H 2.147510 1.326224 1.109916 +H 2.218595 1.507452 -0.638755 +H 1.380083 -0.830146 -0.928253 +H 1.307943 -1.014068 0.846392 +H -1.058086 -1.350622 0.715333 +H -0.985946 -1.166702 -1.059313 +H -3.258125 -0.589693 -0.193560 +H -2.467489 0.840882 -0.898329 +H -2.538575 0.659654 0.850341 diff --git a/structures_3d/RUNCKYHXTXCYJH-UHFFFAOYSA-N.pdb b/structures_3d/RUNCKYHXTXCYJH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2a9ef0b5afd7536df2d4672c02ddfc427ed3dc8c --- /dev/null +++ b/structures_3d/RUNCKYHXTXCYJH-UHFFFAOYSA-N.pdb @@ -0,0 +1,109 @@ +HETATM 1 O1 UNL 1 2.328 -1.072 -1.572 1.00 0.00 O +HETATM 2 C1 UNL 1 2.889 -0.136 -0.739 1.00 0.00 C +HETATM 3 C2 UNL 1 3.537 -0.523 0.449 1.00 0.00 C +HETATM 4 S1 UNL 1 3.672 -2.216 1.009 1.00 0.00 S +HETATM 5 C3 UNL 1 1.983 -2.804 1.050 1.00 0.00 C +HETATM 6 C4 UNL 1 1.711 -3.984 0.346 1.00 0.00 C +HETATM 7 C5 UNL 1 0.418 -4.504 0.343 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.615 -3.868 1.031 1.00 0.00 C +HETATM 9 C7 UNL 1 -0.362 -2.685 1.732 1.00 0.00 C +HETATM 10 C8 UNL 1 0.945 -2.170 1.759 1.00 0.00 C +HETATM 11 O2 UNL 1 1.187 -1.045 2.509 1.00 0.00 O +HETATM 12 S2 UNL 1 -1.703 -1.884 2.611 1.00 0.00 S +HETATM 13 C9 UNL 1 -2.692 -1.313 1.230 1.00 0.00 C +HETATM 14 C10 UNL 1 -3.614 -2.194 0.657 1.00 0.00 C +HETATM 15 C11 UNL 1 -4.384 -1.772 -0.423 1.00 0.00 C +HETATM 16 C12 UNL 1 -4.270 -0.474 -0.920 1.00 0.00 C +HETATM 17 C13 UNL 1 -3.370 0.434 -0.339 1.00 0.00 C +HETATM 18 S3 UNL 1 -3.445 2.095 -0.983 1.00 0.00 S +HETATM 19 C14 UNL 1 -1.765 2.677 -1.084 1.00 0.00 C +HETATM 20 C15 UNL 1 -0.705 1.996 -1.707 1.00 0.00 C +HETATM 21 C16 UNL 1 0.558 2.603 -1.837 1.00 0.00 C +HETATM 22 S4 UNL 1 1.942 1.745 -2.587 1.00 0.00 S +HETATM 23 C17 UNL 1 2.814 1.217 -1.110 1.00 0.00 C +HETATM 24 C18 UNL 1 3.445 2.177 -0.311 1.00 0.00 C +HETATM 25 C19 UNL 1 4.078 1.795 0.870 1.00 0.00 C +HETATM 26 C20 UNL 1 4.139 0.455 1.251 1.00 0.00 C +HETATM 27 S5 UNL 1 4.784 3.049 1.900 1.00 0.00 S +HETATM 28 O3 UNL 1 5.781 2.427 2.744 1.00 0.00 O +HETATM 29 O4 UNL 1 3.685 3.814 2.443 1.00 0.00 O +HETATM 30 O5 UNL 1 5.606 3.992 0.884 1.00 0.00 O +HETATM 31 C21 UNL 1 0.748 3.908 -1.372 1.00 0.00 C +HETATM 32 C22 UNL 1 -0.286 4.563 -0.711 1.00 0.00 C +HETATM 33 C23 UNL 1 -1.537 3.964 -0.571 1.00 0.00 C +HETATM 34 S6 UNL 1 -0.012 6.165 -0.008 1.00 0.00 S +HETATM 35 O6 UNL 1 -1.016 7.057 -0.541 1.00 0.00 O +HETATM 36 O7 UNL 1 1.403 6.455 -0.102 1.00 0.00 O +HETATM 37 O8 UNL 1 -0.296 5.949 1.565 1.00 0.00 O +HETATM 38 O9 UNL 1 -0.906 0.731 -2.206 1.00 0.00 O +HETATM 39 C24 UNL 1 -2.581 0.003 0.741 1.00 0.00 C +HETATM 40 O10 UNL 1 -1.707 0.876 1.343 1.00 0.00 O +HETATM 41 S7 UNL 1 -5.533 -2.882 -1.184 1.00 0.00 S +HETATM 42 O11 UNL 1 -5.592 -4.090 -0.387 1.00 0.00 O +HETATM 43 O12 UNL 1 -5.236 -2.922 -2.597 1.00 0.00 O +HETATM 44 O13 UNL 1 -6.966 -2.171 -0.982 1.00 0.00 O +HETATM 45 S8 UNL 1 0.059 -5.959 -0.597 1.00 0.00 S +HETATM 46 O14 UNL 1 -0.072 -7.054 0.335 1.00 0.00 O +HETATM 47 O15 UNL 1 0.982 -6.005 -1.711 1.00 0.00 O +HETATM 48 O16 UNL 1 -1.392 -5.674 -1.242 1.00 0.00 O +HETATM 49 H1 UNL 1 2.741 -1.931 -1.370 1.00 0.00 H +HETATM 50 H2 UNL 1 2.501 -4.501 -0.197 1.00 0.00 H +HETATM 51 H3 UNL 1 -1.609 -4.307 1.022 1.00 0.00 H +HETATM 52 H4 UNL 1 2.148 -0.992 2.654 1.00 0.00 H +HETATM 53 H5 UNL 1 -3.732 -3.201 1.049 1.00 0.00 H +HETATM 54 H6 UNL 1 -4.895 -0.165 -1.759 1.00 0.00 H +HETATM 55 H7 UNL 1 3.440 3.228 -0.592 1.00 0.00 H +HETATM 56 H8 UNL 1 4.654 0.178 2.170 1.00 0.00 H +HETATM 57 H9 UNL 1 6.491 4.156 1.275 1.00 0.00 H +HETATM 58 H10 UNL 1 1.704 4.408 -1.510 1.00 0.00 H +HETATM 59 H11 UNL 1 -2.339 4.507 -0.073 1.00 0.00 H +HETATM 60 H12 UNL 1 0.566 5.964 2.033 1.00 0.00 H +HETATM 61 H13 UNL 1 -0.044 0.411 -2.539 1.00 0.00 H +HETATM 62 H14 UNL 1 -1.284 0.400 2.081 1.00 0.00 H +HETATM 63 H15 UNL 1 -7.559 -2.816 -0.543 1.00 0.00 H +HETATM 64 H16 UNL 1 -1.424 -6.088 -2.130 1.00 0.00 H +CONECT 1 2 49 +CONECT 2 3 23 23 +CONECT 3 4 26 26 +CONECT 4 5 +CONECT 5 6 6 10 +CONECT 6 7 50 +CONECT 7 8 8 45 +CONECT 8 9 51 +CONECT 9 10 10 12 +CONECT 10 11 +CONECT 11 52 +CONECT 12 13 +CONECT 13 14 14 39 +CONECT 14 15 53 +CONECT 15 16 16 41 +CONECT 16 17 54 +CONECT 17 18 39 39 +CONECT 18 19 +CONECT 19 20 20 33 +CONECT 20 21 38 +CONECT 21 22 31 31 +CONECT 22 23 +CONECT 23 24 +CONECT 24 25 25 55 +CONECT 25 26 27 +CONECT 26 56 +CONECT 27 28 28 29 29 +CONECT 27 30 +CONECT 30 57 +CONECT 31 32 58 +CONECT 32 33 33 34 +CONECT 33 59 +CONECT 34 35 35 36 36 +CONECT 34 37 +CONECT 37 60 +CONECT 38 61 +CONECT 39 40 +CONECT 40 62 +CONECT 41 42 42 43 43 +CONECT 41 44 +CONECT 44 63 +CONECT 45 46 46 47 47 +CONECT 45 48 +CONECT 48 64 +END diff --git a/structures_3d/RUNCKYHXTXCYJH-UHFFFAOYSA-N.sdf b/structures_3d/RUNCKYHXTXCYJH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fa5a3b26edb5bf59d55737c2337134e40cf08572 --- /dev/null +++ b/structures_3d/RUNCKYHXTXCYJH-UHFFFAOYSA-N.sdf @@ -0,0 +1,137 @@ + + RDKit 3D + + 64 68 0 0 0 0 0 0 0 0999 V2000 + 2.3281 -1.0723 -1.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8888 -0.1360 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5369 -0.5233 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6722 -2.2160 1.0095 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9833 -2.8036 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7110 -3.9838 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4179 -4.5043 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6147 -3.8676 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3623 -2.6846 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9454 -2.1705 1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1869 -1.0446 2.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7030 -1.8838 2.6113 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6917 -1.3131 1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6136 -2.1936 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3842 -1.7720 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2703 -0.4735 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3703 0.4337 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4453 2.0946 -0.9825 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7649 2.6775 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7047 1.9955 -1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5581 2.6032 -1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9422 1.7449 -2.5866 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8142 1.2174 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4451 2.1772 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0780 1.7949 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1392 0.4550 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7845 3.0492 1.9004 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7814 2.4275 2.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6852 3.8137 2.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6062 3.9920 0.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7484 3.9078 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2862 4.5634 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5370 3.9636 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0120 6.1653 -0.0081 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0158 7.0568 -0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4029 6.4554 -0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2962 5.9487 1.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9059 0.7310 -2.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5807 0.0030 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7070 0.8765 1.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5326 -2.8824 -1.1836 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5922 -4.0901 -0.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2360 -2.9221 -2.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9657 -2.1712 -0.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0587 -5.9590 -0.5973 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0721 -7.0535 0.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9818 -6.0050 -1.7105 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3920 -5.6739 -1.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7409 -1.9311 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5009 -4.5008 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6093 -4.3066 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1484 -0.9917 2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7317 -3.2012 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8947 -0.1650 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4404 3.2277 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6543 0.1780 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4914 4.1560 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7040 4.4079 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3393 4.5074 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5662 5.9642 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0442 0.4110 -2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2835 0.3998 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5593 -2.8160 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4243 -6.0879 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 25 27 1 0 + 27 28 2 0 + 27 29 2 0 + 27 30 1 0 + 21 31 2 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 34 35 2 0 + 34 36 2 0 + 34 37 1 0 + 20 38 1 0 + 17 39 2 0 + 39 40 1 0 + 15 41 1 0 + 41 42 2 0 + 41 43 2 0 + 41 44 1 0 + 7 45 1 0 + 45 46 2 0 + 45 47 2 0 + 45 48 1 0 + 23 2 2 0 + 26 3 2 0 + 10 5 1 0 + 39 13 1 0 + 33 19 1 0 + 1 49 1 0 + 6 50 1 0 + 8 51 1 0 + 11 52 1 0 + 14 53 1 0 + 16 54 1 0 + 24 55 1 0 + 26 56 1 0 + 30 57 1 0 + 31 58 1 0 + 33 59 1 0 + 37 60 1 0 + 38 61 1 0 + 40 62 1 0 + 44 63 1 0 + 48 64 1 0 +M END diff --git a/structures_3d/RUNCKYHXTXCYJH-UHFFFAOYSA-N.xyz b/structures_3d/RUNCKYHXTXCYJH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..14d2a1bc6554bca158790734e8bc96c43c096364 --- /dev/null +++ b/structures_3d/RUNCKYHXTXCYJH-UHFFFAOYSA-N.xyz @@ -0,0 +1,66 @@ +64 + +O 2.328108 -1.072262 -1.571927 +C 2.888759 -0.135979 -0.739098 +C 3.536942 -0.523255 0.449194 +S 3.672168 -2.216005 1.009488 +C 1.983287 -2.803606 1.049884 +C 1.710964 -3.983823 0.346346 +C 0.417885 -4.504295 0.342711 +C -0.614668 -3.867623 1.030674 +C -0.362320 -2.684610 1.732309 +C 0.945353 -2.170499 1.758729 +O 1.186911 -1.044603 2.508570 +S -1.702973 -1.883792 2.611289 +C -2.691667 -1.313066 1.230179 +C -3.613606 -2.193616 0.656980 +C -4.384197 -1.772028 -0.423163 +C -4.270299 -0.473501 -0.919881 +C -3.370334 0.433734 -0.339157 +S -3.445330 2.094630 -0.982524 +C -1.764907 2.677485 -1.084034 +C -0.704716 1.995524 -1.706816 +C 0.558123 2.603245 -1.836630 +S 1.942216 1.744860 -2.586641 +C 2.814187 1.217396 -1.109747 +C 3.445108 2.177218 -0.311311 +C 4.078001 1.794854 0.870203 +C 4.139158 0.455041 1.250659 +S 4.784455 3.049226 1.900447 +O 5.781396 2.427499 2.743749 +O 3.685228 3.813733 2.442587 +O 5.606225 3.991982 0.884308 +C 0.748368 3.907802 -1.372195 +C -0.286162 4.563431 -0.711002 +C -1.536993 3.963591 -0.571319 +S -0.012016 6.165327 -0.008134 +O -1.015807 7.056794 -0.541070 +O 1.402915 6.455380 -0.101760 +O -0.296193 5.948677 1.564914 +O -0.905866 0.731012 -2.205648 +C -2.580724 0.003046 0.740633 +O -1.706987 0.876475 1.343000 +S -5.532576 -2.882365 -1.183564 +O -5.592201 -4.090102 -0.386747 +O -5.236017 -2.922095 -2.597045 +O -6.965700 -2.171176 -0.982164 +S 0.058705 -5.959031 -0.597293 +O -0.072146 -7.053543 0.334685 +O 0.981791 -6.005023 -1.710502 +O -1.391977 -5.673864 -1.241611 +H 2.740850 -1.931099 -1.370078 +H 2.500906 -4.500801 -0.197469 +H -1.609350 -4.306613 1.021948 +H 2.148357 -0.991689 2.654202 +H -3.731718 -3.201177 1.049095 +H -4.894696 -0.164952 -1.758632 +H 3.440436 3.227717 -0.592080 +H 4.654265 0.178021 2.169776 +H 6.491438 4.155957 1.274710 +H 1.703979 4.407948 -1.510381 +H -2.339276 4.507394 -0.073291 +H 0.566205 5.964182 2.033271 +H -0.044208 0.410966 -2.539289 +H -1.283540 0.399829 2.081383 +H -7.559253 -2.815964 -0.543166 +H -1.424267 -6.087918 -2.129582 diff --git a/structures_3d/RUOJZAUFBMNUDX-UHFFFAOYSA-N.pdb b/structures_3d/RUOJZAUFBMNUDX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..27a36d16ab686d8abcc0140dccf32eedf055ce76 --- /dev/null +++ b/structures_3d/RUOJZAUFBMNUDX-UHFFFAOYSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 C1 UNL 1 -1.600 -0.401 -0.304 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.173 -0.443 0.203 1.00 0.00 C +HETATM 3 C3 UNL 1 0.335 0.885 0.679 1.00 0.00 C +HETATM 4 O1 UNL 1 1.732 0.769 0.475 1.00 0.00 O +HETATM 5 C4 UNL 1 1.902 -0.121 -0.549 1.00 0.00 C +HETATM 6 O2 UNL 1 2.959 -0.323 -1.120 1.00 0.00 O +HETATM 7 O3 UNL 1 0.727 -0.754 -0.848 1.00 0.00 O +HETATM 8 H1 UNL 1 -1.704 0.307 -1.134 1.00 0.00 H +HETATM 9 H2 UNL 1 -2.295 -0.117 0.491 1.00 0.00 H +HETATM 10 H3 UNL 1 -1.893 -1.382 -0.694 1.00 0.00 H +HETATM 11 H4 UNL 1 -0.069 -1.214 0.976 1.00 0.00 H +HETATM 12 H5 UNL 1 0.112 1.062 1.735 1.00 0.00 H +HETATM 13 H6 UNL 1 -0.033 1.732 0.089 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 7 11 +CONECT 3 4 12 13 +CONECT 4 5 +CONECT 5 6 6 7 +END diff --git a/structures_3d/RUOJZAUFBMNUDX-UHFFFAOYSA-N.sdf b/structures_3d/RUOJZAUFBMNUDX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9cfeae1fd6a958582fe305334412f52ecf786afd --- /dev/null +++ b/structures_3d/RUOJZAUFBMNUDX-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + -1.5998 -0.4009 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1728 -0.4429 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3350 0.8847 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.7692 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9017 -0.1213 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9591 -0.3227 -1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7271 -0.7537 -0.8481 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7043 0.3070 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2952 -0.1173 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8929 -1.3817 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0694 -1.2141 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1123 1.0618 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0329 1.7319 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 2 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 3 12 1 0 + 3 13 1 0 +M END diff --git a/structures_3d/RUOJZAUFBMNUDX-UHFFFAOYSA-N.xyz b/structures_3d/RUOJZAUFBMNUDX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..74970991df245effad49f2596412df37f5066833 --- /dev/null +++ b/structures_3d/RUOJZAUFBMNUDX-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C -1.599819 -0.400907 -0.304225 +C -0.172802 -0.442878 0.203148 +C 0.334958 0.884731 0.678701 +O 1.732126 0.769242 0.475073 +C 1.901696 -0.121287 -0.548514 +O 2.959126 -0.322702 -1.119945 +O 0.727078 -0.753669 -0.848124 +H -1.704286 0.307014 -1.133811 +H -2.295210 -0.117324 0.491281 +H -1.892866 -1.381731 -0.693621 +H -0.069366 -1.214090 0.976050 +H 0.112307 1.061751 1.734788 +H -0.032941 1.731851 0.089199 diff --git a/structures_3d/RVPVRDXYQKGNMQ-UHFFFAOYSA-N.pdb b/structures_3d/RVPVRDXYQKGNMQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e7ff456e15ecdde0773490d9e67064c62c79d4d --- /dev/null +++ b/structures_3d/RVPVRDXYQKGNMQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 PB1 UNL 1 0.000 0.000 0.000 1.00 0.00 PB2+ +END diff --git a/structures_3d/RVPVRDXYQKGNMQ-UHFFFAOYSA-N.sdf b/structures_3d/RVPVRDXYQKGNMQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..67c7c4aa37cfd27b4aab100a0230ace006e4e53c --- /dev/null +++ b/structures_3d/RVPVRDXYQKGNMQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Pb 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 2 +M END diff --git a/structures_3d/RVPVRDXYQKGNMQ-UHFFFAOYSA-N.xyz b/structures_3d/RVPVRDXYQKGNMQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..235b4d0896fbec25f714f0bea2ddae80b1a7dd2d --- /dev/null +++ b/structures_3d/RVPVRDXYQKGNMQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Pb 0.000000 0.000000 0.000000 diff --git a/structures_3d/RVRTXMFVLYHVQX-UHFFFAOYSA-N.pdb b/structures_3d/RVRTXMFVLYHVQX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3bd9ba06a9fa5ff78245bf3bff671dcb4fef00e7 --- /dev/null +++ b/structures_3d/RVRTXMFVLYHVQX-UHFFFAOYSA-N.pdb @@ -0,0 +1,67 @@ +HETATM 1 C1 UNL 1 1.490 2.652 -2.152 1.00 0.00 C +HETATM 2 O1 UNL 1 0.603 1.647 -1.680 1.00 0.00 O +HETATM 3 C2 UNL 1 0.912 1.087 -0.370 1.00 0.00 C +HETATM 4 O2 UNL 1 1.186 2.129 0.629 1.00 0.00 O +HETATM 5 O3 UNL 1 0.293 1.471 1.597 1.00 0.00 O +HETATM 6 C3 UNL 1 -0.364 0.736 0.516 1.00 0.00 C +HETATM 7 C4 UNL 1 -0.631 -0.722 0.941 1.00 0.00 C +HETATM 8 C5 UNL 1 -1.288 -1.464 -0.236 1.00 0.00 C +HETATM 9 C6 UNL 1 -2.621 -0.793 -0.613 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.347 0.664 -1.026 1.00 0.00 C +HETATM 11 C8 UNL 1 -1.695 1.434 0.138 1.00 0.00 C +HETATM 12 C9 UNL 1 -2.642 1.403 1.353 1.00 0.00 C +HETATM 13 C10 UNL 1 -2.921 -0.051 1.774 1.00 0.00 C +HETATM 14 C11 UNL 1 -1.592 -0.729 2.146 1.00 0.00 C +HETATM 15 C12 UNL 1 -3.563 -0.807 0.601 1.00 0.00 C +HETATM 16 C13 UNL 1 2.089 -0.020 -0.459 1.00 0.00 C +HETATM 17 C14 UNL 1 2.211 -0.883 -1.571 1.00 0.00 C +HETATM 18 C15 UNL 1 3.220 -1.848 -1.663 1.00 0.00 C +HETATM 19 C16 UNL 1 4.150 -1.982 -0.638 1.00 0.00 C +HETATM 20 C17 UNL 1 4.060 -1.146 0.466 1.00 0.00 C +HETATM 21 C18 UNL 1 3.055 -0.185 0.557 1.00 0.00 C +HETATM 22 O4 UNL 1 4.946 -1.235 1.498 1.00 0.00 O +HETATM 23 H1 UNL 1 1.236 2.873 -3.192 1.00 0.00 H +HETATM 24 H2 UNL 1 2.528 2.310 -2.110 1.00 0.00 H +HETATM 25 H3 UNL 1 1.371 3.565 -1.562 1.00 0.00 H +HETATM 26 H4 UNL 1 0.294 -1.229 1.231 1.00 0.00 H +HETATM 27 H5 UNL 1 -0.624 -1.469 -1.107 1.00 0.00 H +HETATM 28 H6 UNL 1 -1.464 -2.512 0.037 1.00 0.00 H +HETATM 29 H7 UNL 1 -3.084 -1.333 -1.447 1.00 0.00 H +HETATM 30 H8 UNL 1 -3.287 1.152 -1.313 1.00 0.00 H +HETATM 31 H9 UNL 1 -1.704 0.676 -1.913 1.00 0.00 H +HETATM 32 H10 UNL 1 -1.520 2.475 -0.156 1.00 0.00 H +HETATM 33 H11 UNL 1 -2.204 1.954 2.193 1.00 0.00 H +HETATM 34 H12 UNL 1 -3.585 1.905 1.102 1.00 0.00 H +HETATM 35 H13 UNL 1 -3.597 -0.063 2.636 1.00 0.00 H +HETATM 36 H14 UNL 1 -1.138 -0.211 3.000 1.00 0.00 H +HETATM 37 H15 UNL 1 -1.778 -1.762 2.466 1.00 0.00 H +HETATM 38 H16 UNL 1 -4.522 -0.344 0.337 1.00 0.00 H +HETATM 39 H17 UNL 1 -3.779 -1.842 0.895 1.00 0.00 H +HETATM 40 H18 UNL 1 1.497 -0.792 -2.390 1.00 0.00 H +HETATM 41 H19 UNL 1 3.276 -2.491 -2.538 1.00 0.00 H +HETATM 42 H20 UNL 1 4.928 -2.733 -0.717 1.00 0.00 H +HETATM 43 H21 UNL 1 3.018 0.451 1.441 1.00 0.00 H +HETATM 44 H22 UNL 1 5.587 -1.937 1.299 1.00 0.00 H +CONECT 1 2 23 24 25 +CONECT 2 3 +CONECT 3 4 6 16 +CONECT 4 5 +CONECT 5 6 +CONECT 6 7 11 +CONECT 7 8 14 26 +CONECT 8 9 27 28 +CONECT 9 10 15 29 +CONECT 10 11 30 31 +CONECT 11 12 32 +CONECT 12 13 33 34 +CONECT 13 14 15 35 +CONECT 14 36 37 +CONECT 15 38 39 +CONECT 16 17 17 21 +CONECT 17 18 40 +CONECT 18 19 19 41 +CONECT 19 20 42 +CONECT 20 21 21 22 +CONECT 21 43 +CONECT 22 44 +END diff --git a/structures_3d/RVRTXMFVLYHVQX-UHFFFAOYSA-N.sdf b/structures_3d/RVRTXMFVLYHVQX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..00fe4c468b03e2258c40544e42875d67b84ecb77 --- /dev/null +++ b/structures_3d/RVRTXMFVLYHVQX-UHFFFAOYSA-N.sdf @@ -0,0 +1,97 @@ + + RDKit 3D + + 44 48 0 0 0 0 0 0 0 0999 V2000 + 1.4900 2.6516 -2.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6033 1.6469 -1.6799 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9118 1.0867 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1856 2.1289 0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2930 1.4712 1.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3643 0.7365 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6311 -0.7218 0.9409 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2881 -1.4639 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6208 -0.7926 -0.6130 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.3473 0.6637 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6950 1.4335 0.1376 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6420 1.4026 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9209 -0.0505 1.7741 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5921 -0.7287 2.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5631 -0.8072 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0894 -0.0203 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2113 -0.8830 -1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2196 -1.8480 -1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1495 -1.9820 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0598 -1.1462 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0553 -0.1847 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9463 -1.2353 1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2364 2.8730 -3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5278 2.3095 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3711 3.5648 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2945 -1.2291 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6244 -1.4693 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4640 -2.5117 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0838 -1.3325 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2871 1.1518 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7041 0.6757 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5204 2.4750 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2037 1.9545 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5846 1.9047 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5968 -0.0626 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1378 -0.2111 2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7784 -1.7616 2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5219 -0.3444 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7791 -1.8416 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4972 -0.7918 -2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2755 -2.4908 -2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9284 -2.7332 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0184 0.4509 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5867 -1.9375 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 1 0 + 3 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 6 3 1 0 + 14 7 1 0 + 21 16 1 0 + 11 6 1 0 + 15 9 1 0 + 1 23 1 0 + 1 24 1 0 + 1 25 1 0 + 7 26 1 1 + 8 27 1 0 + 8 28 1 0 + 9 29 1 6 + 10 30 1 0 + 10 31 1 0 + 11 32 1 6 + 12 33 1 0 + 12 34 1 0 + 13 35 1 1 + 14 36 1 0 + 14 37 1 0 + 15 38 1 0 + 15 39 1 0 + 17 40 1 0 + 18 41 1 0 + 19 42 1 0 + 21 43 1 0 + 22 44 1 0 +M END diff --git a/structures_3d/RVRTXMFVLYHVQX-UHFFFAOYSA-N.xyz b/structures_3d/RVRTXMFVLYHVQX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..662e7e8d529e5142129fbf15da5a6d2580ed1e4c --- /dev/null +++ b/structures_3d/RVRTXMFVLYHVQX-UHFFFAOYSA-N.xyz @@ -0,0 +1,46 @@ +44 + +C 1.490017 2.651563 -2.151930 +O 0.603259 1.646914 -1.679903 +C 0.911785 1.086665 -0.369591 +O 1.185556 2.128859 0.628918 +O 0.293005 1.471200 1.596566 +C -0.364328 0.736456 0.515755 +C -0.631102 -0.721814 0.940904 +C -1.288106 -1.463924 -0.236270 +C -2.620822 -0.792606 -0.613030 +C -2.347333 0.663742 -1.026362 +C -1.695032 1.433523 0.137559 +C -2.641951 1.402633 1.353195 +C -2.920893 -0.050508 1.774094 +C -1.592099 -0.728674 2.146213 +C -3.563105 -0.807178 0.600828 +C 2.089375 -0.020269 -0.458519 +C 2.211308 -0.882972 -1.571406 +C 3.219638 -1.848034 -1.663231 +C 4.149528 -1.982025 -0.637700 +C 4.059811 -1.146238 0.466355 +C 3.055348 -0.184723 0.556943 +O 4.946337 -1.235281 1.498401 +H 1.236399 2.872970 -3.191917 +H 2.527791 2.309539 -2.109654 +H 1.371099 3.564788 -1.562352 +H 0.294495 -1.229092 1.231129 +H -0.624437 -1.469282 -1.107111 +H -1.463990 -2.511667 0.036744 +H -3.083836 -1.332505 -1.446552 +H -3.287100 1.151780 -1.313092 +H -1.704148 0.675683 -1.912520 +H -1.520403 2.475030 -0.156435 +H -2.203724 1.954497 2.193374 +H -3.584558 1.904690 1.102308 +H -3.596807 -0.062611 2.636373 +H -1.137839 -0.211144 2.999697 +H -1.778367 -1.761559 2.465714 +H -4.521871 -0.344404 0.336559 +H -3.779142 -1.841602 0.894968 +H 1.497193 -0.791813 -2.389729 +H 3.275513 -2.490800 -2.538106 +H 4.928399 -2.733188 -0.717062 +H 3.018445 0.450878 1.440613 +H 5.586687 -1.937497 1.299262 diff --git a/structures_3d/RVVPVVYOXOIPLF-UHFFFAOYSA-N.pdb b/structures_3d/RVVPVVYOXOIPLF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cb5d241bcf4fa9125e259746b006fc09e4770c57 --- /dev/null +++ b/structures_3d/RVVPVVYOXOIPLF-UHFFFAOYSA-N.pdb @@ -0,0 +1,60 @@ +HETATM 1 N1 UNL 1 -7.528 0.153 1.528 1.00 0.00 N +HETATM 2 C1 UNL 1 -6.459 -0.068 1.136 1.00 0.00 C +HETATM 3 C2 UNL 1 -5.133 -0.333 0.658 1.00 0.00 C +HETATM 4 C3 UNL 1 -4.324 -1.266 1.310 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.030 -1.524 0.845 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.522 -0.845 -0.275 1.00 0.00 C +HETATM 7 C6 UNL 1 -3.349 0.081 -0.931 1.00 0.00 C +HETATM 8 C7 UNL 1 -4.643 0.338 -0.466 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.125 -1.124 -0.778 1.00 0.00 C +HETATM 10 N2 UNL 1 0.028 -0.260 -0.205 1.00 0.00 N1+ +HETATM 11 C9 UNL 1 1.325 -0.760 -0.890 1.00 0.00 C +HETATM 12 C10 UNL 1 2.621 -0.081 -0.509 1.00 0.00 C +HETATM 13 C11 UNL 1 3.082 1.037 -1.225 1.00 0.00 C +HETATM 14 C12 UNL 1 4.281 1.664 -0.873 1.00 0.00 C +HETATM 15 C13 UNL 1 5.043 1.179 0.193 1.00 0.00 C +HETATM 16 C14 UNL 1 4.601 0.060 0.902 1.00 0.00 C +HETATM 17 C15 UNL 1 3.401 -0.568 0.552 1.00 0.00 C +HETATM 18 C16 UNL 1 6.272 1.824 0.554 1.00 0.00 C +HETATM 19 N3 UNL 1 7.261 2.350 0.852 1.00 0.00 N +HETATM 20 C17 UNL 1 -0.205 1.211 -0.516 1.00 0.00 C +HETATM 21 C18 UNL 1 0.122 -0.433 1.304 1.00 0.00 C +HETATM 22 H1 UNL 1 -4.701 -1.805 2.180 1.00 0.00 H +HETATM 23 H2 UNL 1 -2.434 -2.272 1.367 1.00 0.00 H +HETATM 24 H3 UNL 1 -3.008 0.608 -1.821 1.00 0.00 H +HETATM 25 H4 UNL 1 -5.271 1.058 -0.990 1.00 0.00 H +HETATM 26 H5 UNL 1 -0.866 -2.171 -0.572 1.00 0.00 H +HETATM 27 H6 UNL 1 -1.099 -0.999 -1.869 1.00 0.00 H +HETATM 28 H7 UNL 1 1.401 -1.834 -0.675 1.00 0.00 H +HETATM 29 H8 UNL 1 1.168 -0.662 -1.972 1.00 0.00 H +HETATM 30 H9 UNL 1 2.524 1.430 -2.074 1.00 0.00 H +HETATM 31 H10 UNL 1 4.624 2.529 -1.442 1.00 0.00 H +HETATM 32 H11 UNL 1 5.194 -0.335 1.728 1.00 0.00 H +HETATM 33 H12 UNL 1 3.097 -1.450 1.114 1.00 0.00 H +HETATM 34 H13 UNL 1 -0.272 1.331 -1.601 1.00 0.00 H +HETATM 35 H14 UNL 1 0.624 1.797 -0.111 1.00 0.00 H +HETATM 36 H15 UNL 1 -1.129 1.537 -0.031 1.00 0.00 H +HETATM 37 H16 UNL 1 0.946 0.177 1.682 1.00 0.00 H +HETATM 38 H17 UNL 1 -0.806 -0.084 1.762 1.00 0.00 H +HETATM 39 H18 UNL 1 0.290 -1.491 1.523 1.00 0.00 H +CONECT 1 2 2 2 +CONECT 2 3 +CONECT 3 4 8 8 +CONECT 4 5 5 22 +CONECT 5 6 23 +CONECT 6 7 7 9 +CONECT 7 8 24 +CONECT 8 25 +CONECT 9 10 26 27 +CONECT 10 11 20 21 +CONECT 11 12 28 29 +CONECT 12 13 17 17 +CONECT 13 14 14 30 +CONECT 14 15 31 +CONECT 15 16 16 18 +CONECT 16 17 32 +CONECT 17 33 +CONECT 18 19 19 19 +CONECT 20 34 35 36 +CONECT 21 37 38 39 +END diff --git a/structures_3d/RVVPVVYOXOIPLF-UHFFFAOYSA-N.sdf b/structures_3d/RVVPVVYOXOIPLF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7af41dc3134fda0fe68f3914bc76bd50795c218e --- /dev/null +++ b/structures_3d/RVVPVVYOXOIPLF-UHFFFAOYSA-N.sdf @@ -0,0 +1,85 @@ + + RDKit 3D + + 39 40 0 0 0 0 0 0 0 0999 V2000 + -7.5279 0.1531 1.5276 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4591 -0.0676 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1334 -0.3327 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3237 -1.2664 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0297 -1.5239 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5220 -0.8448 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3493 0.0811 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6432 0.3378 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1247 -1.1238 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0277 -0.2598 -0.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3252 -0.7598 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6206 -0.0808 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0816 1.0366 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2814 1.6637 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0433 1.1793 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6009 0.0596 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4012 -0.5684 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2722 1.8239 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2614 2.3504 0.8521 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2051 1.2108 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1223 -0.4331 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7010 -1.8049 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4341 -2.2717 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0077 0.6084 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2712 1.0585 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 -2.1707 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0993 -0.9993 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4008 -1.8339 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1676 -0.6625 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5237 1.4302 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6240 2.5286 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1941 -0.3347 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0972 -1.4499 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2725 1.3309 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6238 1.7971 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1288 1.5367 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9464 0.1769 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8061 -0.0835 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2895 -1.4914 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 15 18 1 0 + 18 19 3 0 + 10 20 1 0 + 10 21 1 0 + 8 3 2 0 + 17 12 2 0 + 4 22 1 0 + 5 23 1 0 + 7 24 1 0 + 8 25 1 0 + 9 26 1 0 + 9 27 1 0 + 11 28 1 0 + 11 29 1 0 + 13 30 1 0 + 14 31 1 0 + 16 32 1 0 + 17 33 1 0 + 20 34 1 0 + 20 35 1 0 + 20 36 1 0 + 21 37 1 0 + 21 38 1 0 + 21 39 1 0 +M CHG 1 10 1 +M END diff --git a/structures_3d/RVVPVVYOXOIPLF-UHFFFAOYSA-N.xyz b/structures_3d/RVVPVVYOXOIPLF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..24bf71426be2298b51c09f163093540349cda5af --- /dev/null +++ b/structures_3d/RVVPVVYOXOIPLF-UHFFFAOYSA-N.xyz @@ -0,0 +1,41 @@ +39 + +N -7.527896 0.153057 1.527621 +C -6.459105 -0.067627 1.135953 +C -5.133405 -0.332742 0.657916 +C -4.323723 -1.266373 1.309877 +C -3.029712 -1.523864 0.845310 +C -2.522046 -0.844817 -0.274546 +C -3.349324 0.081126 -0.931164 +C -4.643164 0.337759 -0.465648 +C -1.124708 -1.123810 -0.778006 +N 0.027655 -0.259834 -0.204757 +C 1.325190 -0.759815 -0.889910 +C 2.620557 -0.080753 -0.509437 +C 3.081589 1.036590 -1.224909 +C 4.281443 1.663728 -0.873292 +C 5.043303 1.179269 0.193093 +C 4.600855 0.059609 0.902253 +C 3.401169 -0.568383 0.551587 +C 6.272171 1.823934 0.554446 +N 7.261439 2.350400 0.852110 +C -0.205064 1.210831 -0.516030 +C 0.122285 -0.433072 1.303533 +H -4.700961 -1.804867 2.179519 +H -2.434130 -2.271745 1.367095 +H -3.007684 0.608447 -1.820834 +H -5.271160 1.058497 -0.989782 +H -0.866019 -2.170744 -0.571949 +H -1.099297 -0.999292 -1.868556 +H 1.400843 -1.833946 -0.675498 +H 1.167573 -0.662481 -1.972100 +H 2.523728 1.430245 -2.073512 +H 4.623953 2.528643 -1.441771 +H 5.194099 -0.334693 1.727570 +H 3.097220 -1.449914 1.114453 +H -0.272456 1.330900 -1.600981 +H 0.623766 1.797079 -0.111262 +H -1.128780 1.536697 -0.031220 +H 0.946401 0.176856 1.682089 +H -0.806146 -0.083527 1.762136 +H 0.289540 -1.491371 1.522864 diff --git a/structures_3d/RWEVEEORUORBAX-UHFFFAOYSA-N.pdb b/structures_3d/RWEVEEORUORBAX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b2295700a18c72ec90df118f6d9cd9e9b115dda5 --- /dev/null +++ b/structures_3d/RWEVEEORUORBAX-UHFFFAOYSA-N.pdb @@ -0,0 +1,56 @@ +HETATM 1 C1 UNL 1 -2.249 -4.016 -1.282 1.00 0.00 C +HETATM 2 O1 UNL 1 -2.250 -2.765 -0.595 1.00 0.00 O +HETATM 3 C2 UNL 1 -1.463 -1.813 -1.169 1.00 0.00 C +HETATM 4 O2 UNL 1 -0.828 -1.959 -2.208 1.00 0.00 O +HETATM 5 C3 UNL 1 -1.519 -0.511 -0.372 1.00 0.00 C +HETATM 6 C4 UNL 1 -2.688 0.318 -0.907 1.00 0.00 C +HETATM 7 C5 UNL 1 -3.056 1.435 0.005 1.00 0.00 C +HETATM 8 N1 UNL 1 -4.032 1.261 0.957 1.00 0.00 N +HETATM 9 C6 UNL 1 -4.110 2.406 1.595 1.00 0.00 C +HETATM 10 N2 UNL 1 -3.229 3.319 1.091 1.00 0.00 N +HETATM 11 C7 UNL 1 -2.551 2.716 0.068 1.00 0.00 C +HETATM 12 N3 UNL 1 -0.235 0.176 -0.543 1.00 0.00 N +HETATM 13 C8 UNL 1 0.826 -0.115 0.258 1.00 0.00 C +HETATM 14 O3 UNL 1 0.769 -0.770 1.286 1.00 0.00 O +HETATM 15 O4 UNL 1 1.939 0.417 -0.293 1.00 0.00 O +HETATM 16 C9 UNL 1 3.234 0.240 0.337 1.00 0.00 C +HETATM 17 C10 UNL 1 4.218 0.981 -0.582 1.00 0.00 C +HETATM 18 C11 UNL 1 3.273 0.893 1.723 1.00 0.00 C +HETATM 19 C12 UNL 1 3.631 -1.239 0.387 1.00 0.00 C +HETATM 20 H1 UNL 1 -2.887 -4.709 -0.726 1.00 0.00 H +HETATM 21 H2 UNL 1 -1.238 -4.433 -1.320 1.00 0.00 H +HETATM 22 H3 UNL 1 -2.660 -3.899 -2.289 1.00 0.00 H +HETATM 23 H4 UNL 1 -1.647 -0.755 0.690 1.00 0.00 H +HETATM 24 H5 UNL 1 -2.452 0.720 -1.901 1.00 0.00 H +HETATM 25 H6 UNL 1 -3.572 -0.320 -1.040 1.00 0.00 H +HETATM 26 H7 UNL 1 -4.775 2.630 2.418 1.00 0.00 H +HETATM 27 H8 UNL 1 -3.104 4.266 1.422 1.00 0.00 H +HETATM 28 H9 UNL 1 -1.786 3.228 -0.497 1.00 0.00 H +HETATM 29 H10 UNL 1 0.037 0.457 -1.476 1.00 0.00 H +HETATM 30 H11 UNL 1 4.192 0.567 -1.596 1.00 0.00 H +HETATM 31 H12 UNL 1 3.944 2.039 -0.673 1.00 0.00 H +HETATM 32 H13 UNL 1 5.246 0.921 -0.210 1.00 0.00 H +HETATM 33 H14 UNL 1 4.290 0.906 2.129 1.00 0.00 H +HETATM 34 H15 UNL 1 2.641 0.363 2.442 1.00 0.00 H +HETATM 35 H16 UNL 1 2.902 1.923 1.679 1.00 0.00 H +HETATM 36 H17 UNL 1 3.513 -1.707 -0.596 1.00 0.00 H +HETATM 37 H18 UNL 1 3.006 -1.807 1.083 1.00 0.00 H +HETATM 38 H19 UNL 1 4.672 -1.361 0.708 1.00 0.00 H +CONECT 1 2 20 21 22 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 12 23 +CONECT 6 7 24 25 +CONECT 7 8 11 11 +CONECT 8 9 9 +CONECT 9 10 26 +CONECT 10 11 27 +CONECT 11 28 +CONECT 12 13 29 +CONECT 13 14 14 15 +CONECT 15 16 +CONECT 16 17 18 19 +CONECT 17 30 31 32 +CONECT 18 33 34 35 +CONECT 19 36 37 38 +END diff --git a/structures_3d/RWEVEEORUORBAX-UHFFFAOYSA-N.sdf b/structures_3d/RWEVEEORUORBAX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..079c9efad7ba8f1a2515167eadf674dede2dae6f --- /dev/null +++ b/structures_3d/RWEVEEORUORBAX-UHFFFAOYSA-N.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 38 38 0 0 0 0 0 0 0 0999 V2000 + -2.2492 -4.0164 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2501 -2.7649 -0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4630 -1.8129 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8275 -1.9592 -2.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5192 -0.5108 -0.3720 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6883 0.3176 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0560 1.4349 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0320 1.2608 0.9574 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1101 2.4059 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2292 3.3190 1.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5510 2.7160 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2354 0.1757 -0.5433 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8257 -0.1154 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7687 -0.7697 1.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9388 0.4168 -0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2337 0.2405 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2177 0.9814 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2728 0.8927 1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6314 -1.2389 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8875 -4.7087 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2378 -4.4329 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6599 -3.8993 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6466 -0.7551 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4516 0.7197 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5724 -0.3198 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7750 2.6300 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1037 4.2656 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7856 3.2279 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0366 0.4568 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1918 0.5666 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9441 2.0390 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2459 0.9213 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2903 0.9055 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6411 0.3629 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9022 1.9229 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5126 -1.7073 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0063 -1.8072 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6716 -1.3611 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 5 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 1 0 + 16 19 1 0 + 11 7 2 0 + 1 20 1 0 + 1 21 1 0 + 1 22 1 0 + 5 23 1 1 + 6 24 1 0 + 6 25 1 0 + 9 26 1 0 + 10 27 1 0 + 11 28 1 0 + 12 29 1 0 + 17 30 1 0 + 17 31 1 0 + 17 32 1 0 + 18 33 1 0 + 18 34 1 0 + 18 35 1 0 + 19 36 1 0 + 19 37 1 0 + 19 38 1 0 +M END diff --git a/structures_3d/RWEVEEORUORBAX-UHFFFAOYSA-N.xyz b/structures_3d/RWEVEEORUORBAX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c47fcb8381b957a29177165d070b8995c0dd789a --- /dev/null +++ b/structures_3d/RWEVEEORUORBAX-UHFFFAOYSA-N.xyz @@ -0,0 +1,40 @@ +38 + +C -2.249249 -4.016383 -1.281771 +O -2.250144 -2.764915 -0.594859 +C -1.463041 -1.812921 -1.169061 +O -0.827501 -1.959241 -2.208404 +C -1.519227 -0.510782 -0.372000 +C -2.688325 0.317554 -0.906976 +C -3.056007 1.434929 0.004716 +N -4.031967 1.260792 0.957443 +C -4.110147 2.405855 1.594654 +N -3.229210 3.319022 1.090991 +C -2.550951 2.715981 0.068388 +N -0.235424 0.175661 -0.543258 +C 0.825739 -0.115400 0.258176 +O 0.768669 -0.769651 1.285568 +O 1.938818 0.416819 -0.293265 +C 3.233659 0.240458 0.336652 +C 4.217735 0.981400 -0.581607 +C 3.272843 0.892651 1.723144 +C 3.631410 -1.238949 0.387299 +H -2.887486 -4.708727 -0.725887 +H -1.237804 -4.432912 -1.320485 +H -2.659912 -3.899303 -2.289466 +H -1.646581 -0.755089 0.689716 +H -2.451646 0.719711 -1.900852 +H -3.572398 -0.319797 -1.040394 +H -4.775007 2.630005 2.418086 +H -3.103703 4.265641 1.421804 +H -1.785644 3.227946 -0.497394 +H 0.036615 0.456826 -1.476131 +H 4.191824 0.566553 -1.596080 +H 3.944060 2.039033 -0.673449 +H 5.245931 0.921307 -0.209585 +H 4.290285 0.905530 2.128694 +H 2.641111 0.362942 2.442493 +H 2.902231 1.922936 1.678681 +H 3.512555 -1.707273 -0.596259 +H 3.006271 -1.807154 1.082636 +H 4.671617 -1.361053 0.708042 diff --git a/structures_3d/RWNJOXUVHRXHSD-UHFFFAOYSA-M.pdb b/structures_3d/RWNJOXUVHRXHSD-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..868e07c6ccaf081506d8fa09a7e9757a65fe619b --- /dev/null +++ b/structures_3d/RWNJOXUVHRXHSD-UHFFFAOYSA-M.pdb @@ -0,0 +1,28 @@ +HETATM 1 C1 UNL 1 -3.684 0.032 0.562 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.706 -0.022 -0.351 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.374 -0.682 -0.122 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.226 0.322 -0.242 1.00 0.00 C +HETATM 5 C5 UNL 1 1.127 -0.360 -0.032 1.00 0.00 C +HETATM 6 C6 UNL 1 2.279 0.633 -0.155 1.00 0.00 C +HETATM 7 C7 UNL 1 3.676 0.035 0.035 1.00 0.00 C +HETATM 8 O1 UNL 1 3.734 -1.202 0.274 1.00 0.00 O +HETATM 9 O2 UNL 1 4.616 0.875 -0.075 1.00 0.00 O1- +HETATM 10 H1 UNL 1 -4.626 0.523 0.339 1.00 0.00 H +HETATM 11 H2 UNL 1 -3.563 -0.404 1.548 1.00 0.00 H +HETATM 12 H3 UNL 1 -2.865 0.428 -1.328 1.00 0.00 H +HETATM 13 H4 UNL 1 -1.345 -1.160 0.865 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.251 -1.478 -0.865 1.00 0.00 H +HETATM 15 H6 UNL 1 -0.248 0.795 -1.232 1.00 0.00 H +HETATM 16 H7 UNL 1 -0.353 1.122 0.498 1.00 0.00 H +HETATM 17 H8 UNL 1 1.252 -1.162 -0.770 1.00 0.00 H +HETATM 18 H9 UNL 1 1.151 -0.831 0.958 1.00 0.00 H +HETATM 19 H10 UNL 1 2.155 1.431 0.588 1.00 0.00 H +HETATM 20 H11 UNL 1 2.251 1.104 -1.146 1.00 0.00 H +CONECT 1 2 2 10 11 +CONECT 2 3 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 19 20 +CONECT 7 8 8 9 +END diff --git a/structures_3d/RWNJOXUVHRXHSD-UHFFFAOYSA-M.sdf b/structures_3d/RWNJOXUVHRXHSD-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..06e0d5048cb2136f9683408aae1a5f4f77a8221b --- /dev/null +++ b/structures_3d/RWNJOXUVHRXHSD-UHFFFAOYSA-M.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 19 0 0 0 0 0 0 0 0999 V2000 + -3.6844 0.0322 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7063 -0.0221 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3744 -0.6816 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2261 0.3221 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1274 -0.3596 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2787 0.6334 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6765 0.0351 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7344 -1.2021 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6160 0.8751 -0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6258 0.5228 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5630 -0.4043 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8650 0.4283 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3446 -1.1599 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2514 -1.4780 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2478 0.7952 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3534 1.1218 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2518 -1.1620 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1509 -0.8310 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1551 1.4306 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2515 1.1039 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 +M CHG 1 9 -1 +M END diff --git a/structures_3d/RWNJOXUVHRXHSD-UHFFFAOYSA-M.xyz b/structures_3d/RWNJOXUVHRXHSD-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7f0a5e2d4f4fc7e8b4bb53c5463e2c779976b8fe --- /dev/null +++ b/structures_3d/RWNJOXUVHRXHSD-UHFFFAOYSA-M.xyz @@ -0,0 +1,22 @@ +20 + +C -3.684420 0.032240 0.562013 +C -2.706302 -0.022087 -0.350687 +C -1.374419 -0.681599 -0.121542 +C -0.226130 0.322108 -0.242158 +C 1.127449 -0.359596 -0.032115 +C 2.278699 0.633416 -0.155212 +C 3.676457 0.035084 0.034607 +O 3.734369 -1.202116 0.273650 +O 4.616040 0.875093 -0.075258 +H -4.625826 0.522798 0.338530 +H -3.562955 -0.404342 1.548449 +H -2.865044 0.428310 -1.328092 +H -1.344609 -1.159863 0.865139 +H -1.251392 -1.478036 -0.865267 +H -0.247760 0.795158 -1.232142 +H -0.353397 1.121773 0.498499 +H 1.251761 -1.161950 -0.769911 +H 1.150905 -0.830969 0.958236 +H 2.155123 1.430632 0.588277 +H 2.251453 1.103947 -1.145922 diff --git a/structures_3d/RWQNBRDOKXIBIV-UHFFFAOYSA-N.pdb b/structures_3d/RWQNBRDOKXIBIV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ebc3b44e531a302245597e1135a646a745f30648 --- /dev/null +++ b/structures_3d/RWQNBRDOKXIBIV-UHFFFAOYSA-N.pdb @@ -0,0 +1,23 @@ +HETATM 1 N1 UNL 1 -1.355 1.129 0.280 1.00 0.00 N +HETATM 2 C1 UNL 1 -2.061 -0.041 0.329 1.00 0.00 C +HETATM 3 O1 UNL 1 -3.271 -0.061 0.522 1.00 0.00 O +HETATM 4 N2 UNL 1 -1.328 -1.178 0.148 1.00 0.00 N +HETATM 5 C2 UNL 1 0.021 -1.225 -0.071 1.00 0.00 C +HETATM 6 O2 UNL 1 0.619 -2.284 -0.226 1.00 0.00 O +HETATM 7 C3 UNL 1 0.724 0.086 -0.112 1.00 0.00 C +HETATM 8 C4 UNL 1 2.198 0.072 -0.349 1.00 0.00 C +HETATM 9 C5 UNL 1 -0.007 1.193 0.067 1.00 0.00 C +HETATM 10 H1 UNL 1 -1.897 1.975 0.414 1.00 0.00 H +HETATM 11 H2 UNL 1 -1.823 -2.055 0.179 1.00 0.00 H +HETATM 12 H3 UNL 1 2.709 -0.490 0.439 1.00 0.00 H +HETATM 13 H4 UNL 1 2.427 -0.393 -1.314 1.00 0.00 H +HETATM 14 H5 UNL 1 2.616 1.084 -0.360 1.00 0.00 H +HETATM 15 H6 UNL 1 0.429 2.188 0.052 1.00 0.00 H +CONECT 1 2 9 10 +CONECT 2 3 3 4 +CONECT 4 5 11 +CONECT 5 6 6 7 +CONECT 7 8 9 9 +CONECT 8 12 13 14 +CONECT 9 15 +END diff --git a/structures_3d/RWQNBRDOKXIBIV-UHFFFAOYSA-N.sdf b/structures_3d/RWQNBRDOKXIBIV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7cd82fd1045aaf6034d5d30c54b5e60e3b67d802 --- /dev/null +++ b/structures_3d/RWQNBRDOKXIBIV-UHFFFAOYSA-N.sdf @@ -0,0 +1,35 @@ + + RDKit 3D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + -1.3547 1.1293 0.2803 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0608 -0.0410 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2714 -0.0613 0.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3280 -1.1781 0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0207 -1.2249 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6188 -2.2843 -0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7243 0.0857 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1977 0.0721 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0066 1.1931 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8974 1.9751 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8233 -2.0547 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7088 -0.4900 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4271 -0.3928 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6157 1.0843 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4290 2.1875 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 7 9 2 0 + 9 1 1 0 + 1 10 1 0 + 4 11 1 0 + 8 12 1 0 + 8 13 1 0 + 8 14 1 0 + 9 15 1 0 +M END diff --git a/structures_3d/RWQNBRDOKXIBIV-UHFFFAOYSA-N.xyz b/structures_3d/RWQNBRDOKXIBIV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4344020b934f7144b07b72b551377082bc1be1cb --- /dev/null +++ b/structures_3d/RWQNBRDOKXIBIV-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +N -1.354686 1.129310 0.280309 +C -2.060784 -0.040984 0.328908 +O -3.271416 -0.061266 0.522339 +N -1.328047 -1.178087 0.148120 +C 0.020729 -1.224871 -0.071230 +O 0.618837 -2.284336 -0.226080 +C 0.724316 0.085696 -0.111651 +C 2.197723 0.072060 -0.349193 +C -0.006589 1.193121 0.067199 +H -1.897428 1.975074 0.414414 +H -1.823285 -2.054712 0.179112 +H 2.708802 -0.489986 0.439232 +H 2.427119 -0.392830 -1.313542 +H 2.615671 1.084293 -0.360253 +H 0.429040 2.187519 0.052314 diff --git a/structures_3d/RWSXRVCMGQZWBV-WDSKDSINSA-N.pdb b/structures_3d/RWSXRVCMGQZWBV-WDSKDSINSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b34b2deb59ffef1d78eb7bc46b1684d25299ffa --- /dev/null +++ b/structures_3d/RWSXRVCMGQZWBV-WDSKDSINSA-N.pdb @@ -0,0 +1,54 @@ +HETATM 1 N1 UNL 1 5.025 -1.737 -1.426 1.00 0.00 N +HETATM 2 C1 UNL 1 3.929 -0.884 -0.917 1.00 0.00 C +HETATM 3 C2 UNL 1 4.364 0.583 -1.007 1.00 0.00 C +HETATM 4 O1 UNL 1 5.471 1.033 -0.751 1.00 0.00 O +HETATM 5 O2 UNL 1 3.359 1.411 -1.362 1.00 0.00 O +HETATM 6 C3 UNL 1 3.608 -1.257 0.539 1.00 0.00 C +HETATM 7 C4 UNL 1 2.390 -0.527 1.114 1.00 0.00 C +HETATM 8 C5 UNL 1 1.088 -0.938 0.457 1.00 0.00 C +HETATM 9 O3 UNL 1 0.972 -1.921 -0.265 1.00 0.00 O +HETATM 10 N2 UNL 1 0.033 -0.125 0.784 1.00 0.00 N +HETATM 11 C6 UNL 1 -1.292 -0.282 0.172 1.00 0.00 C +HETATM 12 C7 UNL 1 -2.056 -1.454 0.801 1.00 0.00 C +HETATM 13 S1 UNL 1 -3.490 -2.002 -0.189 1.00 0.00 S +HETATM 14 C8 UNL 1 -2.018 1.062 0.388 1.00 0.00 C +HETATM 15 O4 UNL 1 -1.553 1.945 1.111 1.00 0.00 O +HETATM 16 N3 UNL 1 -3.200 1.216 -0.287 1.00 0.00 N +HETATM 17 C9 UNL 1 -4.012 2.414 -0.149 1.00 0.00 C +HETATM 18 C10 UNL 1 -5.270 2.360 -1.000 1.00 0.00 C +HETATM 19 O5 UNL 1 -6.115 3.236 -1.090 1.00 0.00 O +HETATM 20 O6 UNL 1 -5.413 1.203 -1.685 1.00 0.00 O +HETATM 21 H1 UNL 1 5.878 -1.521 -0.907 1.00 0.00 H +HETATM 22 H2 UNL 1 4.807 -2.715 -1.241 1.00 0.00 H +HETATM 23 H3 UNL 1 3.068 -1.037 -1.576 1.00 0.00 H +HETATM 24 H4 UNL 1 3.792 2.289 -1.416 1.00 0.00 H +HETATM 25 H5 UNL 1 3.441 -2.340 0.614 1.00 0.00 H +HETATM 26 H6 UNL 1 4.472 -1.028 1.176 1.00 0.00 H +HETATM 27 H7 UNL 1 2.303 -0.772 2.179 1.00 0.00 H +HETATM 28 H8 UNL 1 2.514 0.559 1.039 1.00 0.00 H +HETATM 29 H9 UNL 1 0.197 0.751 1.276 1.00 0.00 H +HETATM 30 H10 UNL 1 -1.137 -0.433 -0.903 1.00 0.00 H +HETATM 31 H11 UNL 1 -2.417 -1.190 1.802 1.00 0.00 H +HETATM 32 H12 UNL 1 -1.404 -2.326 0.916 1.00 0.00 H +HETATM 33 H13 UNL 1 -3.755 -3.103 0.530 1.00 0.00 H +HETATM 34 H14 UNL 1 -3.614 0.430 -0.788 1.00 0.00 H +HETATM 35 H15 UNL 1 -3.408 3.273 -0.453 1.00 0.00 H +HETATM 36 H16 UNL 1 -4.299 2.509 0.903 1.00 0.00 H +HETATM 37 H17 UNL 1 -6.257 1.318 -2.173 1.00 0.00 H +CONECT 1 2 21 22 +CONECT 2 3 6 23 +CONECT 3 4 4 5 +CONECT 5 24 +CONECT 6 7 25 26 +CONECT 7 8 27 28 +CONECT 8 9 9 10 +CONECT 10 11 29 +CONECT 11 12 14 30 +CONECT 12 13 31 32 +CONECT 13 33 +CONECT 14 15 15 16 +CONECT 16 17 34 +CONECT 17 18 35 36 +CONECT 18 19 19 20 +CONECT 20 37 +END diff --git a/structures_3d/RWSXRVCMGQZWBV-WDSKDSINSA-N.sdf b/structures_3d/RWSXRVCMGQZWBV-WDSKDSINSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4dff9d44794bec23fb79f47e513c4516431f92eb --- /dev/null +++ b/structures_3d/RWSXRVCMGQZWBV-WDSKDSINSA-N.sdf @@ -0,0 +1,78 @@ + + RDKit 3D + + 37 36 0 0 0 0 0 0 0 0999 V2000 + 5.0253 -1.7372 -1.4259 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9285 -0.8835 -0.9169 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3638 0.5833 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4713 1.0326 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3592 1.4106 -1.3622 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6076 -1.2570 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3903 -0.5266 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0877 -0.9381 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9718 -1.9215 -0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0327 -0.1254 0.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2919 -0.2822 0.1723 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0563 -1.4543 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4897 -2.0019 -0.1890 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0179 1.0622 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5526 1.9453 1.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2000 1.2163 -0.2865 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0122 2.4137 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2703 2.3601 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1151 3.2364 -1.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4134 1.2029 -1.6852 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8785 -1.5212 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8068 -2.7148 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0681 -1.0366 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7917 2.2888 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4408 -2.3396 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4723 -1.0282 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3035 -0.7723 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5139 0.5586 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1974 0.7512 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1370 -0.4327 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 -1.1897 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4041 -2.3261 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7553 -3.1034 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6137 0.4305 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4082 3.2734 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2994 2.5086 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2571 1.3179 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 11 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 1 21 1 0 + 1 22 1 0 + 2 23 1 6 + 5 24 1 0 + 6 25 1 0 + 6 26 1 0 + 7 27 1 0 + 7 28 1 0 + 10 29 1 0 + 11 30 1 6 + 12 31 1 0 + 12 32 1 0 + 13 33 1 0 + 16 34 1 0 + 17 35 1 0 + 17 36 1 0 + 20 37 1 0 +M END diff --git a/structures_3d/RWSXRVCMGQZWBV-WDSKDSINSA-N.xyz b/structures_3d/RWSXRVCMGQZWBV-WDSKDSINSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a77bf09fec6cca5c15103deaf8a966fee04bb2f0 --- /dev/null +++ b/structures_3d/RWSXRVCMGQZWBV-WDSKDSINSA-N.xyz @@ -0,0 +1,39 @@ +37 + +N 5.025286 -1.737156 -1.425892 +C 3.928540 -0.883539 -0.916870 +C 4.363786 0.583344 -1.006694 +O 5.471329 1.032599 -0.751439 +O 3.359248 1.410617 -1.362178 +C 3.607646 -1.257023 0.539092 +C 2.390341 -0.526601 1.113617 +C 1.087727 -0.938093 0.456729 +O 0.971832 -1.921491 -0.265136 +N 0.032657 -0.125366 0.784363 +C -1.291865 -0.282208 0.172265 +C -2.056336 -1.454338 0.801393 +S -3.489664 -2.001930 -0.189024 +C -2.017902 1.062198 0.387750 +O -1.552594 1.945335 1.110835 +N -3.200042 1.216263 -0.286522 +C -4.012237 2.413748 -0.148566 +C -5.270347 2.360126 -1.000178 +O -6.115079 3.236413 -1.090325 +O -5.413395 1.202911 -1.685177 +H 5.878478 -1.521191 -0.906808 +H 4.806814 -2.714777 -1.240812 +H 3.068121 -1.036604 -1.575513 +H 3.791743 2.288784 -1.416484 +H 3.440807 -2.339649 0.613697 +H 4.472347 -1.028235 1.176236 +H 2.303475 -0.772314 2.179109 +H 2.513909 0.558565 1.038527 +H 0.197351 0.751171 1.275637 +H -1.137000 -0.432677 -0.903177 +H -2.417126 -1.189699 1.801606 +H -1.404122 -2.326136 0.915775 +H -3.755328 -3.103356 0.530420 +H -3.613737 0.430473 -0.787507 +H -3.408181 3.273413 -0.452983 +H -4.299413 2.508572 0.902838 +H -6.257072 1.317850 -2.172876 diff --git a/structures_3d/RXMRGBVLCSYIBO-UHFFFAOYSA-M.pdb b/structures_3d/RXMRGBVLCSYIBO-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aaf70ff830e290d9821a72bdb7f7f3ecf08ec582 --- /dev/null +++ b/structures_3d/RXMRGBVLCSYIBO-UHFFFAOYSA-M.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 -1.152 -0.050 0.500 1.00 0.00 C +HETATM 2 N1 UNL 1 0.121 0.200 -0.154 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 1.124 0.586 0.805 1.00 0.00 C +HETATM 4 C3 UNL 1 0.591 -1.010 -0.819 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.116 1.202 -1.169 1.00 0.00 C +HETATM 6 I1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 I1- +HETATM 7 H1 UNL 1 -0.940 -0.266 1.557 1.00 0.00 H +HETATM 8 H2 UNL 1 -1.866 0.784 0.343 1.00 0.00 H +HETATM 9 H3 UNL 1 -1.589 -0.950 0.047 1.00 0.00 H +HETATM 10 H4 UNL 1 1.067 -0.161 1.636 1.00 0.00 H +HETATM 11 H5 UNL 1 2.141 0.478 0.357 1.00 0.00 H +HETATM 12 H6 UNL 1 0.958 1.571 1.258 1.00 0.00 H +HETATM 13 H7 UNL 1 -0.205 -1.794 -0.794 1.00 0.00 H +HETATM 14 H8 UNL 1 0.809 -0.808 -1.898 1.00 0.00 H +HETATM 15 H9 UNL 1 1.549 -1.373 -0.387 1.00 0.00 H +HETATM 16 H10 UNL 1 0.802 1.620 -1.603 1.00 0.00 H +HETATM 17 H11 UNL 1 -0.703 2.009 -0.689 1.00 0.00 H +HETATM 18 H12 UNL 1 -0.785 0.732 -1.930 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 4 5 +CONECT 3 10 11 12 +CONECT 4 13 14 15 +CONECT 5 16 17 18 +END diff --git a/structures_3d/RXMRGBVLCSYIBO-UHFFFAOYSA-M.sdf b/structures_3d/RXMRGBVLCSYIBO-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7b2d1ce2ccf1dc347d037019ad18f5658fe9e6ec --- /dev/null +++ b/structures_3d/RXMRGBVLCSYIBO-UHFFFAOYSA-M.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 18 16 0 0 0 0 0 0 0 0999 V2000 + -1.1515 -0.0496 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1208 0.2000 -0.1544 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1237 0.5857 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5913 -1.0103 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1160 1.2018 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9402 -0.2659 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8656 0.7838 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5892 -0.9499 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0670 -0.1614 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1411 0.4783 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9583 1.5712 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2046 -1.7940 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8090 -0.8084 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5485 -1.3732 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8015 1.6196 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7026 2.0092 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7848 0.7315 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 3 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 5 18 1 0 +M CHG 2 2 1 6 -1 +M END diff --git a/structures_3d/RXMRGBVLCSYIBO-UHFFFAOYSA-M.xyz b/structures_3d/RXMRGBVLCSYIBO-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d6f364349da932555d0ca9590cdaf010d3b626f2 --- /dev/null +++ b/structures_3d/RXMRGBVLCSYIBO-UHFFFAOYSA-M.xyz @@ -0,0 +1,20 @@ +18 + +C -1.151529 -0.049586 0.499529 +N 0.120816 0.200002 -0.154398 +C 1.123656 0.585722 0.804699 +C 0.591253 -1.010306 -0.819048 +C -0.115961 1.201818 -1.168683 +I -4.990559 0.713629 -2.431906 +H -0.940213 -0.265932 1.556776 +H -1.865598 0.783808 0.342884 +H -1.589156 -0.949909 0.047441 +H 1.066969 -0.161354 1.636250 +H 2.141106 0.478334 0.356804 +H 0.958319 1.571216 1.258139 +H -0.204619 -1.793969 -0.794286 +H 0.808971 -0.808398 -1.897730 +H 1.548544 -1.373246 -0.386862 +H 0.801510 1.619580 -1.603461 +H -0.702585 2.009166 -0.689282 +H -0.784752 0.731527 -1.930352 diff --git a/structures_3d/RYHBNJHYFVUHQT-UHFFFAOYSA-N.pdb b/structures_3d/RYHBNJHYFVUHQT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..82538cce210691026751514878de89a4e46553b2 --- /dev/null +++ b/structures_3d/RYHBNJHYFVUHQT-UHFFFAOYSA-N.pdb @@ -0,0 +1,20 @@ +HETATM 1 C1 UNL 1 0.072 1.395 0.113 1.00 0.00 C +HETATM 2 C2 UNL 1 1.289 0.483 0.264 1.00 0.00 C +HETATM 3 O1 UNL 1 0.895 -0.804 0.763 1.00 0.00 O +HETATM 4 C3 UNL 1 -0.072 -1.395 -0.117 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.289 -0.483 -0.268 1.00 0.00 C +HETATM 6 O2 UNL 1 -0.895 0.804 -0.767 1.00 0.00 O +HETATM 7 H1 UNL 1 -0.405 1.576 1.083 1.00 0.00 H +HETATM 8 H2 UNL 1 0.369 2.360 -0.310 1.00 0.00 H +HETATM 9 H3 UNL 1 1.795 0.343 -0.698 1.00 0.00 H +HETATM 10 H4 UNL 1 2.005 0.915 0.969 1.00 0.00 H +HETATM 11 H5 UNL 1 -0.369 -2.360 0.305 1.00 0.00 H +HETATM 12 H6 UNL 1 0.405 -1.576 -1.087 1.00 0.00 H +HETATM 13 H7 UNL 1 -2.005 -0.915 -0.973 1.00 0.00 H +HETATM 14 H8 UNL 1 -1.795 -0.343 0.694 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 9 10 +CONECT 3 4 +CONECT 4 5 11 12 +CONECT 5 6 13 14 +END diff --git a/structures_3d/RYHBNJHYFVUHQT-UHFFFAOYSA-N.sdf b/structures_3d/RYHBNJHYFVUHQT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..82fa9ca8743913b40f4920b5489a4aaeeaaa4aee --- /dev/null +++ b/structures_3d/RYHBNJHYFVUHQT-UHFFFAOYSA-N.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 0.0723 1.3955 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2890 0.4832 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8951 -0.8037 0.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0723 -1.3955 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2890 -0.4832 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8951 0.8037 -0.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4048 1.5758 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3686 2.3603 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7949 0.3428 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0050 0.9155 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3686 -2.3603 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4048 -1.5758 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0050 -0.9155 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7950 -0.3428 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 1 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 +M END diff --git a/structures_3d/RYHBNJHYFVUHQT-UHFFFAOYSA-N.xyz b/structures_3d/RYHBNJHYFVUHQT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3d62c3088c6272edc4590d31d78712a38cd9ca8f --- /dev/null +++ b/structures_3d/RYHBNJHYFVUHQT-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C 0.072304 1.395480 0.112507 +C 1.288988 0.483198 0.263890 +O 0.895132 -0.803675 0.763141 +C -0.072304 -1.395480 -0.116771 +C -1.288987 -0.483197 -0.268159 +O -0.895131 0.803676 -0.767409 +H -0.404771 1.575783 1.082780 +H 0.368614 2.360275 -0.309591 +H 1.794949 0.342757 -0.698306 +H 2.004991 0.915468 0.969067 +H -0.368616 -2.360272 0.305331 +H 0.404771 -1.575789 -1.087044 +H -2.004988 -0.915468 -0.973339 +H -1.794951 -0.342756 0.694035 diff --git a/structures_3d/RZVAJINKPMORJF-UHFFFAOYSA-N.pdb b/structures_3d/RZVAJINKPMORJF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3ef4c4481ed9bb59ee905ed9d5dcb23f31b26182 --- /dev/null +++ b/structures_3d/RZVAJINKPMORJF-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 3.715 0.010 -0.165 1.00 0.00 C +HETATM 2 C2 UNL 1 2.324 -0.409 -0.570 1.00 0.00 C +HETATM 3 O1 UNL 1 2.152 -1.211 -1.480 1.00 0.00 O +HETATM 4 N1 UNL 1 1.349 0.231 0.175 1.00 0.00 N +HETATM 5 C3 UNL 1 -0.049 0.085 0.067 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.678 -0.772 -0.838 1.00 0.00 C +HETATM 7 C5 UNL 1 -2.074 -0.858 -0.880 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.842 -0.087 -0.018 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.237 0.772 0.891 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.841 0.856 0.931 1.00 0.00 C +HETATM 11 O2 UNL 1 -4.197 -0.204 -0.094 1.00 0.00 O +HETATM 12 H1 UNL 1 3.973 0.945 -0.668 1.00 0.00 H +HETATM 13 H2 UNL 1 3.785 0.142 0.919 1.00 0.00 H +HETATM 14 H3 UNL 1 4.428 -0.768 -0.457 1.00 0.00 H +HETATM 15 H4 UNL 1 1.672 0.887 0.875 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.114 -1.391 -1.528 1.00 0.00 H +HETATM 17 H6 UNL 1 -2.555 -1.528 -1.588 1.00 0.00 H +HETATM 18 H7 UNL 1 -2.827 1.379 1.570 1.00 0.00 H +HETATM 19 H8 UNL 1 -0.384 1.533 1.648 1.00 0.00 H +HETATM 20 H9 UNL 1 -4.600 0.388 0.561 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 3 4 +CONECT 4 5 15 +CONECT 5 6 10 10 +CONECT 6 7 7 16 +CONECT 7 8 17 +CONECT 8 9 9 11 +CONECT 9 10 18 +CONECT 10 19 +CONECT 11 20 +END diff --git a/structures_3d/RZVAJINKPMORJF-UHFFFAOYSA-N.sdf b/structures_3d/RZVAJINKPMORJF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..656410b1248b9575341b0b7ce6dfc888a7adc4bb --- /dev/null +++ b/structures_3d/RZVAJINKPMORJF-UHFFFAOYSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 3.7155 0.0095 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3235 -0.4090 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1519 -1.2107 -1.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3492 0.2314 0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0493 0.0853 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6780 -0.7721 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0736 -0.8578 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8417 -0.0875 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2369 0.7716 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8414 0.8557 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1970 -0.2043 -0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9728 0.9454 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7845 0.1420 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4278 -0.7676 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6717 0.8872 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1137 -1.3912 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5546 -1.5275 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8266 1.3786 1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3844 1.5327 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5997 0.3883 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 8 11 1 0 + 10 5 2 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 4 15 1 0 + 6 16 1 0 + 7 17 1 0 + 9 18 1 0 + 10 19 1 0 + 11 20 1 0 +M END diff --git a/structures_3d/RZVAJINKPMORJF-UHFFFAOYSA-N.xyz b/structures_3d/RZVAJINKPMORJF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a4b3133d5c6040ded9e865da3c0e91df90475e4c --- /dev/null +++ b/structures_3d/RZVAJINKPMORJF-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 3.715465 0.009528 -0.165017 +C 2.323534 -0.409038 -0.569644 +O 2.151856 -1.210688 -1.480468 +N 1.349241 0.231360 0.174980 +C -0.049293 0.085332 0.066545 +C -0.678049 -0.772097 -0.838473 +C -2.073650 -0.857783 -0.880052 +C -2.841673 -0.087497 -0.017586 +C -2.236937 0.771602 0.890998 +C -0.841399 0.855694 0.930896 +O -4.197013 -0.204319 -0.094325 +H 3.972765 0.945426 -0.667790 +H 3.784521 0.142005 0.918571 +H 4.427802 -0.767555 -0.456991 +H 1.671673 0.887237 0.874670 +H -0.113659 -1.391237 -1.528473 +H -2.554586 -1.527529 -1.587642 +H -2.826560 1.378568 1.570333 +H -0.384367 1.532721 1.647755 +H -4.599672 0.388271 0.560806 diff --git a/structures_3d/RZXMPPFPUUCRFN-UHFFFAOYSA-N.pdb b/structures_3d/RZXMPPFPUUCRFN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..16348d89a50e67d70f260f854eef87321e9be722 --- /dev/null +++ b/structures_3d/RZXMPPFPUUCRFN-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 2.697 -0.190 0.007 1.00 0.00 C +HETATM 2 C2 UNL 1 1.204 -0.062 -0.024 1.00 0.00 C +HETATM 3 C3 UNL 1 0.431 -0.936 -0.795 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.964 -0.832 -0.800 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.613 0.106 0.005 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.838 1.006 0.739 1.00 0.00 C +HETATM 7 C7 UNL 1 0.557 0.908 0.748 1.00 0.00 C +HETATM 8 N1 UNL 1 -2.999 0.282 -0.092 1.00 0.00 N +HETATM 9 H1 UNL 1 2.998 -0.877 0.804 1.00 0.00 H +HETATM 10 H2 UNL 1 3.169 0.783 0.182 1.00 0.00 H +HETATM 11 H3 UNL 1 3.077 -0.567 -0.948 1.00 0.00 H +HETATM 12 H4 UNL 1 0.908 -1.694 -1.412 1.00 0.00 H +HETATM 13 H5 UNL 1 -1.539 -1.497 -1.437 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.315 1.793 1.317 1.00 0.00 H +HETATM 15 H7 UNL 1 1.133 1.606 1.350 1.00 0.00 H +HETATM 16 H8 UNL 1 -3.498 -0.560 -0.362 1.00 0.00 H +HETATM 17 H9 UNL 1 -3.410 0.732 0.719 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 7 7 +CONECT 3 4 4 12 +CONECT 4 5 13 +CONECT 5 6 6 8 +CONECT 6 7 14 +CONECT 7 15 +CONECT 8 16 17 +END diff --git a/structures_3d/RZXMPPFPUUCRFN-UHFFFAOYSA-N.sdf b/structures_3d/RZXMPPFPUUCRFN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c6b94cfaf8527c039c3feb79b4917b37a5bc0068 --- /dev/null +++ b/structures_3d/RZXMPPFPUUCRFN-UHFFFAOYSA-N.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 2.6974 -0.1897 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2038 -0.0623 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4312 -0.9355 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9636 -0.8322 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6131 0.1057 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8383 1.0059 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5569 0.9082 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9987 0.2816 -0.0922 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9978 -0.8770 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1693 0.7829 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0772 -0.5673 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9083 -1.6938 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5391 -1.4974 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3148 1.7931 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1332 1.6062 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4979 -0.5600 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4098 0.7315 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 7 2 2 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 3 12 1 0 + 4 13 1 0 + 6 14 1 0 + 7 15 1 0 + 8 16 1 0 + 8 17 1 0 +M END diff --git a/structures_3d/RZXMPPFPUUCRFN-UHFFFAOYSA-N.xyz b/structures_3d/RZXMPPFPUUCRFN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b3769b629372fa48fcf519a700608db426485208 --- /dev/null +++ b/structures_3d/RZXMPPFPUUCRFN-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C 2.697402 -0.189680 0.006937 +C 1.203776 -0.062299 -0.023610 +C 0.431174 -0.935539 -0.795444 +C -0.963558 -0.832224 -0.799570 +C -1.613085 0.105744 0.005037 +C -0.838257 1.005912 0.738796 +C 0.556858 0.908211 0.747621 +N -2.998669 0.281597 -0.092227 +H 2.997824 -0.876983 0.803724 +H 3.169287 0.782938 0.181765 +H 3.077246 -0.567296 -0.948233 +H 0.908271 -1.693782 -1.411761 +H -1.539060 -1.497438 -1.437339 +H -1.314754 1.793071 1.316543 +H 1.133225 1.606237 1.350084 +H -3.497859 -0.559983 -0.361596 +H -3.409820 0.731518 0.719274 diff --git a/structures_3d/SAQSTQBVENFSKT-UHFFFAOYSA-M.pdb b/structures_3d/SAQSTQBVENFSKT-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e792bb1ffd27e1100561963ca9ab97f4a41bfc31 --- /dev/null +++ b/structures_3d/SAQSTQBVENFSKT-UHFFFAOYSA-M.pdb @@ -0,0 +1,12 @@ +HETATM 1 CL1 UNL 1 -1.341 1.428 0.238 1.00 0.00 CL +HETATM 2 C1 UNL 1 -0.316 1.042 1.671 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.155 -0.515 1.810 1.00 0.00 C +HETATM 4 O1 UNL 1 1.022 -0.991 1.763 1.00 0.00 O +HETATM 5 O2 UNL 1 -1.231 -1.180 1.960 1.00 0.00 O1- +HETATM 6 CL2 UNL 1 -1.112 1.710 3.145 1.00 0.00 CL +HETATM 7 CL3 UNL 1 1.253 1.903 1.464 1.00 0.00 CL +HETATM 8 NA1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 NA1+ +CONECT 1 2 +CONECT 2 3 6 7 +CONECT 3 4 4 5 +END diff --git a/structures_3d/SAQSTQBVENFSKT-UHFFFAOYSA-M.sdf b/structures_3d/SAQSTQBVENFSKT-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7633bd3de629abdcaaf6d51ae944aae34e7f5d34 --- /dev/null +++ b/structures_3d/SAQSTQBVENFSKT-UHFFFAOYSA-M.sdf @@ -0,0 +1,20 @@ + + RDKit 3D + + 8 6 0 0 0 0 0 0 0 0999 V2000 + -1.3406 1.4276 0.2383 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3155 1.0422 1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1550 -0.5153 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0223 -0.9908 1.7629 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2313 -1.1798 1.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1117 1.7103 3.1450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2533 1.9033 1.4640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Na 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 2 7 1 0 +M CHG 2 5 -1 8 1 +M END diff --git a/structures_3d/SAQSTQBVENFSKT-UHFFFAOYSA-M.xyz b/structures_3d/SAQSTQBVENFSKT-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5c012613b946ec33489e6e686660eb220f79144a --- /dev/null +++ b/structures_3d/SAQSTQBVENFSKT-UHFFFAOYSA-M.xyz @@ -0,0 +1,10 @@ +8 + +Cl -1.340562 1.427563 0.238330 +C -0.315503 1.042213 1.671198 +C -0.155016 -0.515337 1.809985 +O 1.022294 -0.990822 1.762856 +O -1.231290 -1.179814 1.959913 +Cl -1.111732 1.710256 3.145013 +Cl 1.253319 1.903262 1.463989 +Na -4.990559 0.713629 -2.431906 diff --git a/structures_3d/SBLZVFCEOCWRLS-BPNCWPANSA-N.pdb b/structures_3d/SBLZVFCEOCWRLS-BPNCWPANSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..94afd741e2a4e38c6c58f73992441213bd234fc1 --- /dev/null +++ b/structures_3d/SBLZVFCEOCWRLS-BPNCWPANSA-N.pdb @@ -0,0 +1,75 @@ +HETATM 1 N1 UNL 1 1.921 -0.769 -1.204 1.00 0.00 N +HETATM 2 C1 UNL 1 2.117 -0.986 0.249 1.00 0.00 C +HETATM 3 C2 UNL 1 3.014 0.088 0.889 1.00 0.00 C +HETATM 4 C3 UNL 1 4.480 -0.082 0.568 1.00 0.00 C +HETATM 5 C4 UNL 1 5.055 0.582 -0.524 1.00 0.00 C +HETATM 6 C5 UNL 1 6.409 0.416 -0.818 1.00 0.00 C +HETATM 7 C6 UNL 1 7.190 -0.416 -0.026 1.00 0.00 C +HETATM 8 C7 UNL 1 6.638 -1.090 1.058 1.00 0.00 C +HETATM 9 C8 UNL 1 5.283 -0.924 1.353 1.00 0.00 C +HETATM 10 O1 UNL 1 8.508 -0.550 -0.350 1.00 0.00 O +HETATM 11 C9 UNL 1 0.763 -0.994 0.989 1.00 0.00 C +HETATM 12 O2 UNL 1 0.541 -1.741 1.938 1.00 0.00 O +HETATM 13 N2 UNL 1 -0.147 -0.051 0.545 1.00 0.00 N +HETATM 14 C10 UNL 1 -1.542 -0.126 0.972 1.00 0.00 C +HETATM 15 C11 UNL 1 -2.140 1.264 1.227 1.00 0.00 C +HETATM 16 C12 UNL 1 -2.159 2.164 -0.010 1.00 0.00 C +HETATM 17 S1 UNL 1 -2.947 3.756 0.397 1.00 0.00 S +HETATM 18 C13 UNL 1 -2.764 4.566 -1.211 1.00 0.00 C +HETATM 19 C14 UNL 1 -2.326 -0.881 -0.122 1.00 0.00 C +HETATM 20 O3 UNL 1 -1.910 -0.955 -1.279 1.00 0.00 O +HETATM 21 N3 UNL 1 -3.535 -1.400 0.285 1.00 0.00 N +HETATM 22 C15 UNL 1 -4.504 -1.884 -0.701 1.00 0.00 C +HETATM 23 C16 UNL 1 -5.321 -3.024 -0.108 1.00 0.00 C +HETATM 24 C17 UNL 1 -5.451 -0.761 -1.144 1.00 0.00 C +HETATM 25 O4 UNL 1 -6.315 -0.844 -2.002 1.00 0.00 O +HETATM 26 O5 UNL 1 -5.305 0.387 -0.443 1.00 0.00 O +HETATM 27 H1 UNL 1 1.163 -1.358 -1.549 1.00 0.00 H +HETATM 28 H2 UNL 1 1.716 0.202 -1.415 1.00 0.00 H +HETATM 29 H3 UNL 1 2.552 -1.985 0.376 1.00 0.00 H +HETATM 30 H4 UNL 1 2.897 0.071 1.982 1.00 0.00 H +HETATM 31 H5 UNL 1 2.685 1.093 0.592 1.00 0.00 H +HETATM 32 H6 UNL 1 4.451 1.226 -1.158 1.00 0.00 H +HETATM 33 H7 UNL 1 6.852 0.931 -1.666 1.00 0.00 H +HETATM 34 H8 UNL 1 7.239 -1.745 1.681 1.00 0.00 H +HETATM 35 H9 UNL 1 4.855 -1.455 2.200 1.00 0.00 H +HETATM 36 H10 UNL 1 8.914 -1.175 0.273 1.00 0.00 H +HETATM 37 H11 UNL 1 -0.020 0.207 -0.427 1.00 0.00 H +HETATM 38 H12 UNL 1 -1.608 -0.711 1.896 1.00 0.00 H +HETATM 39 H13 UNL 1 -3.163 1.143 1.607 1.00 0.00 H +HETATM 40 H14 UNL 1 -1.560 1.750 2.023 1.00 0.00 H +HETATM 41 H15 UNL 1 -2.726 1.702 -0.823 1.00 0.00 H +HETATM 42 H16 UNL 1 -1.139 2.358 -0.358 1.00 0.00 H +HETATM 43 H17 UNL 1 -1.707 4.654 -1.474 1.00 0.00 H +HETATM 44 H18 UNL 1 -3.291 4.001 -1.983 1.00 0.00 H +HETATM 45 H19 UNL 1 -3.194 5.570 -1.159 1.00 0.00 H +HETATM 46 H20 UNL 1 -3.929 -1.031 1.142 1.00 0.00 H +HETATM 47 H21 UNL 1 -3.966 -2.227 -1.592 1.00 0.00 H +HETATM 48 H22 UNL 1 -6.038 -3.415 -0.838 1.00 0.00 H +HETATM 49 H23 UNL 1 -5.889 -2.691 0.768 1.00 0.00 H +HETATM 50 H24 UNL 1 -4.671 -3.846 0.208 1.00 0.00 H +HETATM 51 H25 UNL 1 -5.974 0.990 -0.834 1.00 0.00 H +CONECT 1 2 27 28 +CONECT 2 3 11 29 +CONECT 3 4 30 31 +CONECT 4 5 9 9 +CONECT 5 6 6 32 +CONECT 6 7 33 +CONECT 7 8 8 10 +CONECT 8 9 34 +CONECT 9 35 +CONECT 10 36 +CONECT 11 12 12 13 +CONECT 13 14 37 +CONECT 14 15 19 38 +CONECT 15 16 39 40 +CONECT 16 17 41 42 +CONECT 17 18 +CONECT 18 43 44 45 +CONECT 19 20 20 21 +CONECT 21 22 46 +CONECT 22 23 24 47 +CONECT 23 48 49 50 +CONECT 24 25 25 26 +CONECT 26 51 +END diff --git a/structures_3d/SBLZVFCEOCWRLS-BPNCWPANSA-N.sdf b/structures_3d/SBLZVFCEOCWRLS-BPNCWPANSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..be94781c11469c3b5b77047e5b19e588e8926e5a --- /dev/null +++ b/structures_3d/SBLZVFCEOCWRLS-BPNCWPANSA-N.sdf @@ -0,0 +1,107 @@ + + RDKit 3D + + 51 51 0 0 0 0 0 0 0 0999 V2000 + 1.9211 -0.7688 -1.2036 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1167 -0.9862 0.2493 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0136 0.0876 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4800 -0.0824 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0550 0.5818 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4093 0.4160 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1897 -0.4165 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6379 -1.0903 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2827 -0.9237 1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5077 -0.5501 -0.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7630 -0.9940 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5407 -1.7410 1.9381 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1467 -0.0515 0.5448 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5422 -0.1264 0.9717 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1405 1.2637 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1587 2.1638 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9470 3.7556 0.3967 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7637 4.5663 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3257 -0.8811 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9105 -0.9551 -1.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5353 -1.4002 0.2846 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5045 -1.8845 -0.7012 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.3211 -3.0235 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4511 -0.7615 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3153 -0.8437 -2.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3052 0.3868 -0.4429 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1630 -1.3584 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7162 0.2020 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5518 -1.9849 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8975 0.0708 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6854 1.0932 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4512 1.2264 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8518 0.9308 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2392 -1.7447 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8547 -1.4554 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9141 -1.1747 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0202 0.2067 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6080 -0.7114 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1635 1.1431 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5601 1.7501 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7257 1.7024 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1395 2.3581 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7065 4.6538 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2913 4.0014 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1936 5.5701 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9291 -1.0307 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9663 -2.2273 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0378 -3.4154 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8888 -2.6910 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6706 -3.8460 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9739 0.9898 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 2 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 14 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 24 26 1 0 + 9 4 2 0 + 1 27 1 0 + 1 28 1 0 + 2 29 1 6 + 3 30 1 0 + 3 31 1 0 + 5 32 1 0 + 6 33 1 0 + 8 34 1 0 + 9 35 1 0 + 10 36 1 0 + 13 37 1 0 + 14 38 1 1 + 15 39 1 0 + 15 40 1 0 + 16 41 1 0 + 16 42 1 0 + 18 43 1 0 + 18 44 1 0 + 18 45 1 0 + 21 46 1 0 + 22 47 1 6 + 23 48 1 0 + 23 49 1 0 + 23 50 1 0 + 26 51 1 0 +M END diff --git a/structures_3d/SBLZVFCEOCWRLS-BPNCWPANSA-N.xyz b/structures_3d/SBLZVFCEOCWRLS-BPNCWPANSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ad3c585213cb6ba0ac4771d2d22de2e7be16f0c3 --- /dev/null +++ b/structures_3d/SBLZVFCEOCWRLS-BPNCWPANSA-N.xyz @@ -0,0 +1,53 @@ +51 + +N 1.921064 -0.768758 -1.203566 +C 2.116718 -0.986222 0.249292 +C 3.013590 0.087562 0.889240 +C 4.479980 -0.082374 0.567631 +C 5.055042 0.581814 -0.524221 +C 6.409292 0.415961 -0.818416 +C 7.189685 -0.416498 -0.026159 +C 6.637856 -1.090258 1.058225 +C 5.282679 -0.923690 1.352894 +O 8.507735 -0.550100 -0.349597 +C 0.763049 -0.993983 0.988770 +O 0.540661 -1.740967 1.938073 +N -0.146748 -0.051471 0.544844 +C -1.542186 -0.126352 0.971676 +C -2.140496 1.263700 1.227438 +C -2.158684 2.163835 -0.010121 +S -2.946985 3.755644 0.396658 +C -2.763678 4.566342 -1.210506 +C -2.325655 -0.881136 -0.121620 +O -1.910497 -0.955091 -1.278592 +N -3.535339 -1.400222 0.284607 +C -4.504475 -1.884471 -0.701225 +C -5.321095 -3.023519 -0.108262 +C -5.451149 -0.761493 -1.143584 +O -6.315296 -0.843666 -2.002266 +O -5.305224 0.386810 -0.442903 +H 1.163037 -1.358359 -1.549165 +H 1.716188 0.202026 -1.415248 +H 2.551790 -1.984857 0.375976 +H 2.897480 0.070756 1.981872 +H 2.685421 1.093150 0.591852 +H 4.451240 1.226438 -1.157789 +H 6.851833 0.930846 -1.666114 +H 7.239163 -1.744731 1.680622 +H 4.854674 -1.455419 2.200313 +H 8.914091 -1.174663 0.272852 +H -0.020213 0.206662 -0.426568 +H -1.607954 -0.711444 1.896440 +H -3.163468 1.143069 1.606622 +H -1.560064 1.750063 2.022738 +H -2.725677 1.702364 -0.823447 +H -1.139461 2.358053 -0.358202 +H -1.706517 4.653820 -1.474486 +H -3.291292 4.001373 -1.983361 +H -3.193610 5.570072 -1.158612 +H -3.929051 -1.030664 1.142146 +H -3.966324 -2.227294 -1.591554 +H -6.037767 -3.415437 -0.837792 +H -5.888843 -2.691018 0.768418 +H -4.670628 -3.846027 0.207783 +H -5.973897 0.989825 -0.833607 diff --git a/structures_3d/SCEDZMFDENVXKX-UHFFFAOYSA-J.pdb b/structures_3d/SCEDZMFDENVXKX-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..450897f58c9699a48bc4c459cea56f6e0b7964d7 --- /dev/null +++ b/structures_3d/SCEDZMFDENVXKX-UHFFFAOYSA-J.pdb @@ -0,0 +1,119 @@ +HETATM 1 O1 UNL 1 1.955 -0.503 2.275 1.00 0.00 O +HETATM 2 C1 UNL 1 2.788 -0.492 1.186 1.00 0.00 C +HETATM 3 C2 UNL 1 3.095 -1.709 0.550 1.00 0.00 C +HETATM 4 C3 UNL 1 2.412 -3.009 0.933 1.00 0.00 C +HETATM 5 C4 UNL 1 1.168 -3.376 0.132 1.00 0.00 C +HETATM 6 C5 UNL 1 1.213 -4.476 -0.741 1.00 0.00 C +HETATM 7 C6 UNL 1 0.062 -4.875 -1.431 1.00 0.00 C +HETATM 8 S1 UNL 1 0.104 -6.443 -2.354 1.00 0.00 S +HETATM 9 O2 UNL 1 1.087 -6.184 -3.405 1.00 0.00 O +HETATM 10 O3 UNL 1 0.520 -7.406 -1.331 1.00 0.00 O1- +HETATM 11 O4 UNL 1 -1.275 -6.622 -2.822 1.00 0.00 O +HETATM 12 C7 UNL 1 -1.131 -4.149 -1.319 1.00 0.00 C +HETATM 13 C8 UNL 1 -1.217 -3.041 -0.454 1.00 0.00 C +HETATM 14 C9 UNL 1 -2.570 -2.366 -0.283 1.00 0.00 C +HETATM 15 C10 UNL 1 -2.694 -0.945 -0.809 1.00 0.00 C +HETATM 16 C11 UNL 1 -3.100 -0.738 -2.138 1.00 0.00 C +HETATM 17 C12 UNL 1 -3.218 0.559 -2.642 1.00 0.00 C +HETATM 18 S2 UNL 1 -4.060 0.857 -4.227 1.00 0.00 S +HETATM 19 O5 UNL 1 -4.900 2.019 -3.932 1.00 0.00 O +HETATM 20 O6 UNL 1 -2.947 1.100 -5.142 1.00 0.00 O1- +HETATM 21 O7 UNL 1 -4.810 -0.377 -4.457 1.00 0.00 O +HETATM 22 C13 UNL 1 -2.459 0.185 0.010 1.00 0.00 C +HETATM 23 O8 UNL 1 -2.216 -0.095 1.338 1.00 0.00 O +HETATM 24 C14 UNL 1 -3.151 0.504 2.226 1.00 0.00 C +HETATM 25 C15 UNL 1 -3.706 -0.447 3.283 1.00 0.00 C +HETATM 26 N1 UNL 1 -4.470 0.159 4.248 1.00 0.00 N +HETATM 27 O9 UNL 1 -3.537 -1.660 3.321 1.00 0.00 O +HETATM 28 C16 UNL 1 -0.064 -2.702 0.290 1.00 0.00 C +HETATM 29 O10 UNL 1 -0.115 -1.756 1.280 1.00 0.00 O +HETATM 30 C17 UNL 1 4.110 -1.696 -0.423 1.00 0.00 C +HETATM 31 C18 UNL 1 4.754 -0.494 -0.754 1.00 0.00 C +HETATM 32 S3 UNL 1 6.275 -0.543 -1.761 1.00 0.00 S +HETATM 33 O11 UNL 1 6.828 -1.869 -1.489 1.00 0.00 O +HETATM 34 O12 UNL 1 5.781 -0.335 -3.117 1.00 0.00 O1- +HETATM 35 O13 UNL 1 7.079 0.552 -1.214 1.00 0.00 O +HETATM 36 C19 UNL 1 4.344 0.725 -0.190 1.00 0.00 C +HETATM 37 C20 UNL 1 3.341 0.741 0.794 1.00 0.00 C +HETATM 38 C21 UNL 1 2.950 2.039 1.471 1.00 0.00 C +HETATM 39 C22 UNL 1 1.792 2.873 0.929 1.00 0.00 C +HETATM 40 C23 UNL 1 1.951 4.276 0.955 1.00 0.00 C +HETATM 41 C24 UNL 1 0.878 5.127 0.688 1.00 0.00 C +HETATM 42 S4 UNL 1 1.062 6.919 0.948 1.00 0.00 S +HETATM 43 O14 UNL 1 -0.266 7.336 1.391 1.00 0.00 O +HETATM 44 O15 UNL 1 1.455 7.404 -0.372 1.00 0.00 O1- +HETATM 45 O16 UNL 1 2.088 7.008 1.984 1.00 0.00 O +HETATM 46 C25 UNL 1 -0.380 4.598 0.381 1.00 0.00 C +HETATM 47 C26 UNL 1 -0.592 3.201 0.340 1.00 0.00 C +HETATM 48 C27 UNL 1 -2.041 2.739 0.237 1.00 0.00 C +HETATM 49 C28 UNL 1 -2.425 1.491 -0.532 1.00 0.00 C +HETATM 50 C29 UNL 1 -2.832 1.660 -1.870 1.00 0.00 C +HETATM 51 C30 UNL 1 0.509 2.367 0.611 1.00 0.00 C +HETATM 52 O17 UNL 1 0.304 1.028 0.633 1.00 0.00 O +HETATM 53 H1 UNL 1 1.065 -0.708 1.895 1.00 0.00 H +HETATM 54 H2 UNL 1 3.150 -3.819 0.841 1.00 0.00 H +HETATM 55 H3 UNL 1 2.162 -3.005 2.002 1.00 0.00 H +HETATM 56 H4 UNL 1 2.122 -5.061 -0.867 1.00 0.00 H +HETATM 57 H5 UNL 1 -2.008 -4.488 -1.866 1.00 0.00 H +HETATM 58 H6 UNL 1 -3.348 -2.975 -0.768 1.00 0.00 H +HETATM 59 H7 UNL 1 -2.851 -2.407 0.774 1.00 0.00 H +HETATM 60 H8 UNL 1 -3.362 -1.579 -2.777 1.00 0.00 H +HETATM 61 H9 UNL 1 -4.011 0.933 1.703 1.00 0.00 H +HETATM 62 H10 UNL 1 -2.629 1.294 2.771 1.00 0.00 H +HETATM 63 H11 UNL 1 -4.557 1.162 4.315 1.00 0.00 H +HETATM 64 H12 UNL 1 -4.843 -0.435 4.978 1.00 0.00 H +HETATM 65 H13 UNL 1 -0.932 -1.237 1.175 1.00 0.00 H +HETATM 66 H14 UNL 1 4.442 -2.617 -0.900 1.00 0.00 H +HETATM 67 H15 UNL 1 4.859 1.640 -0.479 1.00 0.00 H +HETATM 68 H16 UNL 1 3.853 2.664 1.481 1.00 0.00 H +HETATM 69 H17 UNL 1 2.747 1.852 2.533 1.00 0.00 H +HETATM 70 H18 UNL 1 2.907 4.721 1.227 1.00 0.00 H +HETATM 71 H19 UNL 1 -1.203 5.294 0.237 1.00 0.00 H +HETATM 72 H20 UNL 1 -2.621 3.563 -0.217 1.00 0.00 H +HETATM 73 H21 UNL 1 -2.433 2.694 1.258 1.00 0.00 H +HETATM 74 H22 UNL 1 -2.902 2.649 -2.322 1.00 0.00 H +HETATM 75 H23 UNL 1 0.666 0.708 -0.222 1.00 0.00 H +CONECT 1 2 53 +CONECT 2 3 37 37 +CONECT 3 4 30 30 +CONECT 4 5 54 55 +CONECT 5 6 6 28 +CONECT 6 7 56 +CONECT 7 8 12 12 +CONECT 8 9 9 10 11 +CONECT 8 11 +CONECT 12 13 57 +CONECT 13 14 28 28 +CONECT 14 15 58 59 +CONECT 15 16 16 22 +CONECT 16 17 60 +CONECT 17 18 50 50 +CONECT 18 19 19 20 21 +CONECT 18 21 +CONECT 22 23 49 49 +CONECT 23 24 +CONECT 24 25 61 62 +CONECT 25 26 27 27 +CONECT 26 63 64 +CONECT 28 29 +CONECT 29 65 +CONECT 30 31 66 +CONECT 31 32 36 36 +CONECT 32 33 33 34 35 +CONECT 32 35 +CONECT 36 37 67 +CONECT 37 38 +CONECT 38 39 68 69 +CONECT 39 40 40 51 +CONECT 40 41 70 +CONECT 41 42 46 46 +CONECT 42 43 43 44 45 +CONECT 42 45 +CONECT 46 47 71 +CONECT 47 48 51 51 +CONECT 48 49 72 73 +CONECT 49 50 +CONECT 50 74 +CONECT 51 52 +CONECT 52 75 +END diff --git a/structures_3d/SCEDZMFDENVXKX-UHFFFAOYSA-J.sdf b/structures_3d/SCEDZMFDENVXKX-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5d8c735d2c8e9872618d64dc2056cad13dde48f7 --- /dev/null +++ b/structures_3d/SCEDZMFDENVXKX-UHFFFAOYSA-J.sdf @@ -0,0 +1,160 @@ + + RDKit 3D + + 75 79 0 0 0 0 0 0 0 0999 V2000 + 1.9551 -0.5034 2.2749 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7883 -0.4919 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0951 -1.7087 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4118 -3.0087 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1683 -3.3755 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2129 -4.4759 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0619 -4.8746 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1036 -6.4425 -2.3541 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0872 -6.1841 -3.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5198 -7.4062 -1.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2754 -6.6215 -2.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1308 -4.1489 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2169 -3.0414 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5703 -2.3659 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6942 -0.9452 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1003 -0.7379 -2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2176 0.5587 -2.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0598 0.8569 -4.2273 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9003 2.0190 -3.9315 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9475 1.1004 -5.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8103 -0.3775 -4.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4591 0.1849 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2159 -0.0947 1.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1514 0.5035 2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7058 -0.4471 3.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4700 0.1587 4.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5368 -1.6602 3.3214 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0639 -2.7022 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1155 -1.7558 1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1096 -1.6963 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7536 -0.4939 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2755 -0.5432 -1.7610 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8283 -1.8690 -1.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7813 -0.3352 -3.1171 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0790 0.5525 -1.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3442 0.7248 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3412 0.7406 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9499 2.0390 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7917 2.8727 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9515 4.2757 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8778 5.1267 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0617 6.9193 0.9475 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2659 7.3360 1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4546 7.4035 -0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0882 7.0078 1.9843 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3805 4.5980 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5919 3.2013 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0407 2.7391 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4246 1.4912 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8319 1.6597 -1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5095 2.3671 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3035 1.0284 0.6332 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 -0.7081 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1496 -3.8195 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1616 -3.0052 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1217 -5.0611 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0081 -4.4880 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3479 -2.9751 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8506 -2.4065 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3617 -1.5793 -2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0112 0.9326 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6288 1.2942 2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5566 1.1620 4.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8435 -0.4352 4.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9318 -1.2373 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4420 -2.6170 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8592 1.6402 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8535 2.6641 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7469 1.8523 2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9066 4.7208 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2027 5.2941 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6211 3.5625 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4325 2.6936 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9024 2.6494 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6656 0.7084 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 8 11 2 0 + 7 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 18 21 2 0 + 15 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 25 27 2 0 + 13 28 2 0 + 28 29 1 0 + 3 30 2 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 32 35 2 0 + 31 36 2 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 1 0 + 42 43 2 0 + 42 44 1 0 + 42 45 2 0 + 41 46 2 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 47 51 2 0 + 51 52 1 0 + 37 2 2 0 + 28 5 1 0 + 50 17 2 0 + 49 22 2 0 + 51 39 1 0 + 1 53 1 0 + 4 54 1 0 + 4 55 1 0 + 6 56 1 0 + 12 57 1 0 + 14 58 1 0 + 14 59 1 0 + 16 60 1 0 + 24 61 1 0 + 24 62 1 0 + 26 63 1 0 + 26 64 1 0 + 29 65 1 0 + 30 66 1 0 + 36 67 1 0 + 38 68 1 0 + 38 69 1 0 + 40 70 1 0 + 46 71 1 0 + 48 72 1 0 + 48 73 1 0 + 50 74 1 0 + 52 75 1 0 +M CHG 4 10 -1 20 -1 34 -1 44 -1 +M END diff --git a/structures_3d/SCEDZMFDENVXKX-UHFFFAOYSA-J.xyz b/structures_3d/SCEDZMFDENVXKX-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4405c7583508b079aefdb26c2679b39ec6024c34 --- /dev/null +++ b/structures_3d/SCEDZMFDENVXKX-UHFFFAOYSA-J.xyz @@ -0,0 +1,77 @@ +75 + +O 1.955122 -0.503368 2.274894 +C 2.788251 -0.491894 1.186302 +C 3.095102 -1.708669 0.550084 +C 2.411755 -3.008711 0.932867 +C 1.168297 -3.375545 0.132432 +C 1.212928 -4.475918 -0.740664 +C 0.061860 -4.874598 -1.431485 +S 0.103598 -6.442523 -2.354101 +O 1.087239 -6.184093 -3.405147 +O 0.519753 -7.406244 -1.330924 +O -1.275416 -6.621532 -2.822066 +C -1.130847 -4.148937 -1.319239 +C -1.216866 -3.041353 -0.453970 +C -2.570348 -2.365911 -0.283152 +C -2.694220 -0.945185 -0.808615 +C -3.100291 -0.737871 -2.138188 +C -3.217583 0.558708 -2.641942 +S -4.059850 0.856893 -4.227250 +O -4.900272 2.019012 -3.931549 +O -2.947482 1.100403 -5.141911 +O -4.810347 -0.377454 -4.457259 +C -2.459109 0.184854 0.009855 +O -2.215870 -0.094665 1.338141 +C -3.151438 0.503528 2.226016 +C -3.705794 -0.447089 3.283147 +N -4.470035 0.158727 4.248441 +O -3.536829 -1.660227 3.321387 +C -0.063890 -2.702150 0.290341 +O -0.115497 -1.755808 1.279875 +C 4.109612 -1.696332 -0.423055 +C 4.753627 -0.493942 -0.753586 +S 6.275455 -0.543209 -1.761039 +O 6.828286 -1.869043 -1.489115 +O 5.781320 -0.335208 -3.117088 +O 7.079012 0.552490 -1.213876 +C 4.344232 0.724750 -0.189551 +C 3.341177 0.740613 0.793964 +C 2.949915 2.038963 1.470869 +C 1.791741 2.872737 0.928559 +C 1.951489 4.275696 0.955197 +C 0.877786 5.126740 0.687878 +S 1.061705 6.919301 0.947503 +O -0.265852 7.336039 1.391285 +O 1.454567 7.403542 -0.371648 +O 2.088223 7.007792 1.984340 +C -0.380497 4.598033 0.380766 +C -0.591884 3.201276 0.340105 +C -2.040685 2.739082 0.236863 +C -2.424572 1.491210 -0.531515 +C -2.831860 1.659747 -1.869757 +C 0.509494 2.367103 0.611414 +O 0.303508 1.028373 0.633218 +H 1.064619 -0.708110 1.895459 +H 3.149550 -3.819487 0.841028 +H 2.161560 -3.005173 2.002342 +H 2.121705 -5.061110 -0.866969 +H -2.008078 -4.488033 -1.866143 +H -3.347874 -2.975079 -0.767740 +H -2.850554 -2.406523 0.774384 +H -3.361685 -1.579310 -2.777005 +H -4.011155 0.932599 1.702650 +H -2.628823 1.294162 2.770621 +H -4.556634 1.162035 4.315060 +H -4.843495 -0.435174 4.977776 +H -0.931820 -1.237320 1.174507 +H 4.442033 -2.617029 -0.900077 +H 4.859167 1.640226 -0.478532 +H 3.853469 2.664094 1.480940 +H 2.746892 1.852305 2.533036 +H 2.906581 4.720775 1.227405 +H -1.202747 5.294102 0.236508 +H -2.621119 3.562540 -0.217157 +H -2.432525 2.693580 1.258004 +H -2.902379 2.649431 -2.321751 +H 0.665595 0.708366 -0.222393 diff --git a/structures_3d/SCFKJUDCOKGSQY-UHFFFAOYSA-N.pdb b/structures_3d/SCFKJUDCOKGSQY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ba8de02a391ead9aa347a0ec6334358ca95273be --- /dev/null +++ b/structures_3d/SCFKJUDCOKGSQY-UHFFFAOYSA-N.pdb @@ -0,0 +1,131 @@ +HETATM 1 O1 UNL 1 9.897 0.732 -1.677 1.00 0.00 O +HETATM 2 C1 UNL 1 8.896 1.577 -1.984 1.00 0.00 C +HETATM 3 O2 UNL 1 9.091 2.562 -2.670 1.00 0.00 O +HETATM 4 C2 UNL 1 7.594 1.163 -1.405 1.00 0.00 C +HETATM 5 C3 UNL 1 7.459 0.006 -0.631 1.00 0.00 C +HETATM 6 C4 UNL 1 6.208 -0.349 -0.114 1.00 0.00 C +HETATM 7 C5 UNL 1 5.072 0.443 -0.354 1.00 0.00 C +HETATM 8 C6 UNL 1 5.225 1.605 -1.127 1.00 0.00 C +HETATM 9 C7 UNL 1 6.473 1.963 -1.648 1.00 0.00 C +HETATM 10 C8 UNL 1 3.761 0.064 0.191 1.00 0.00 C +HETATM 11 C9 UNL 1 3.048 0.934 1.025 1.00 0.00 C +HETATM 12 C10 UNL 1 1.797 0.586 1.568 1.00 0.00 C +HETATM 13 C11 UNL 1 1.074 1.612 2.416 1.00 0.00 C +HETATM 14 C12 UNL 1 0.156 2.486 1.583 1.00 0.00 C +HETATM 15 C13 UNL 1 0.707 3.571 0.886 1.00 0.00 C +HETATM 16 C14 UNL 1 -0.090 4.327 0.030 1.00 0.00 C +HETATM 17 C15 UNL 1 -1.442 4.025 -0.135 1.00 0.00 C +HETATM 18 C16 UNL 1 -2.029 2.945 0.557 1.00 0.00 C +HETATM 19 C17 UNL 1 -1.212 2.191 1.422 1.00 0.00 C +HETATM 20 O3 UNL 1 -1.682 1.122 2.139 1.00 0.00 O +HETATM 21 C18 UNL 1 -3.516 2.723 0.340 1.00 0.00 C +HETATM 22 C19 UNL 1 -4.020 1.320 0.061 1.00 0.00 C +HETATM 23 C20 UNL 1 -5.212 0.913 0.687 1.00 0.00 C +HETATM 24 C21 UNL 1 -5.736 -0.358 0.443 1.00 0.00 C +HETATM 25 C22 UNL 1 -5.085 -1.243 -0.417 1.00 0.00 C +HETATM 26 C23 UNL 1 -3.898 -0.860 -1.065 1.00 0.00 C +HETATM 27 C24 UNL 1 -3.201 -1.866 -1.960 1.00 0.00 C +HETATM 28 C25 UNL 1 -2.250 -2.758 -1.187 1.00 0.00 C +HETATM 29 C26 UNL 1 -0.895 -2.416 -0.993 1.00 0.00 C +HETATM 30 C27 UNL 1 -0.046 -3.205 -0.192 1.00 0.00 C +HETATM 31 C28 UNL 1 1.431 -2.952 0.053 1.00 0.00 C +HETATM 32 C29 UNL 1 1.929 -1.563 0.408 1.00 0.00 C +HETATM 33 C30 UNL 1 3.186 -1.180 -0.103 1.00 0.00 C +HETATM 34 C31 UNL 1 1.257 -0.674 1.259 1.00 0.00 C +HETATM 35 O4 UNL 1 0.059 -1.073 1.778 1.00 0.00 O +HETATM 36 C32 UNL 1 -0.582 -4.378 0.379 1.00 0.00 C +HETATM 37 C33 UNL 1 -1.918 -4.729 0.178 1.00 0.00 C +HETATM 38 C34 UNL 1 -2.753 -3.926 -0.593 1.00 0.00 C +HETATM 39 S1 UNL 1 -2.537 -6.213 0.918 1.00 0.00 S +HETATM 40 O5 UNL 1 -2.249 -6.163 2.333 1.00 0.00 O +HETATM 41 O6 UNL 1 -3.873 -6.458 0.417 1.00 0.00 O +HETATM 42 O7 UNL 1 -1.634 -7.382 0.267 1.00 0.00 O +HETATM 43 O8 UNL 1 -0.467 -1.274 -1.619 1.00 0.00 O +HETATM 44 C35 UNL 1 -3.385 0.427 -0.822 1.00 0.00 C +HETATM 45 O9 UNL 1 -2.247 0.854 -1.444 1.00 0.00 O +HETATM 46 S2 UNL 1 -7.220 -0.880 1.262 1.00 0.00 S +HETATM 47 O10 UNL 1 -7.115 -2.296 1.532 1.00 0.00 O +HETATM 48 O11 UNL 1 -7.522 0.069 2.313 1.00 0.00 O +HETATM 49 O12 UNL 1 -8.372 -0.679 0.150 1.00 0.00 O +HETATM 50 S3 UNL 1 0.653 5.659 -0.869 1.00 0.00 S +HETATM 51 O13 UNL 1 -0.382 6.373 -1.587 1.00 0.00 O +HETATM 52 O14 UNL 1 1.827 5.143 -1.537 1.00 0.00 O +HETATM 53 O15 UNL 1 1.147 6.679 0.281 1.00 0.00 O +HETATM 54 H1 UNL 1 10.677 1.122 -2.122 1.00 0.00 H +HETATM 55 H2 UNL 1 8.319 -0.627 -0.423 1.00 0.00 H +HETATM 56 H3 UNL 1 6.127 -1.250 0.493 1.00 0.00 H +HETATM 57 H4 UNL 1 4.368 2.243 -1.339 1.00 0.00 H +HETATM 58 H5 UNL 1 6.564 2.866 -2.249 1.00 0.00 H +HETATM 59 H6 UNL 1 3.484 1.903 1.268 1.00 0.00 H +HETATM 60 H7 UNL 1 1.807 2.250 2.929 1.00 0.00 H +HETATM 61 H8 UNL 1 0.535 1.126 3.238 1.00 0.00 H +HETATM 62 H9 UNL 1 1.764 3.811 0.988 1.00 0.00 H +HETATM 63 H10 UNL 1 -2.044 4.622 -0.819 1.00 0.00 H +HETATM 64 H11 UNL 1 -2.625 0.993 1.943 1.00 0.00 H +HETATM 65 H12 UNL 1 -4.012 3.121 1.235 1.00 0.00 H +HETATM 66 H13 UNL 1 -3.868 3.340 -0.496 1.00 0.00 H +HETATM 67 H14 UNL 1 -5.734 1.591 1.362 1.00 0.00 H +HETATM 68 H15 UNL 1 -5.504 -2.235 -0.584 1.00 0.00 H +HETATM 69 H16 UNL 1 -3.956 -2.490 -2.459 1.00 0.00 H +HETATM 70 H17 UNL 1 -2.689 -1.365 -2.792 1.00 0.00 H +HETATM 71 H18 UNL 1 1.939 -3.293 -0.859 1.00 0.00 H +HETATM 72 H19 UNL 1 1.787 -3.607 0.859 1.00 0.00 H +HETATM 73 H20 UNL 1 3.733 -1.869 -0.747 1.00 0.00 H +HETATM 74 H21 UNL 1 -0.477 -0.287 2.011 1.00 0.00 H +HETATM 75 H22 UNL 1 0.044 -5.023 0.996 1.00 0.00 H +HETATM 76 H23 UNL 1 -3.798 -4.200 -0.727 1.00 0.00 H +HETATM 77 H24 UNL 1 -2.251 -8.051 -0.100 1.00 0.00 H +HETATM 78 H25 UNL 1 0.467 -1.119 -1.389 1.00 0.00 H +HETATM 79 H26 UNL 1 -1.663 0.086 -1.612 1.00 0.00 H +HETATM 80 H27 UNL 1 -9.196 -0.429 0.620 1.00 0.00 H +HETATM 81 H28 UNL 1 0.828 7.572 0.033 1.00 0.00 H +CONECT 1 2 54 +CONECT 2 3 3 4 +CONECT 4 5 9 9 +CONECT 5 6 6 55 +CONECT 6 7 56 +CONECT 7 8 8 10 +CONECT 8 9 57 +CONECT 9 58 +CONECT 10 11 11 33 +CONECT 11 12 59 +CONECT 12 13 34 34 +CONECT 13 14 60 61 +CONECT 14 15 15 19 +CONECT 15 16 62 +CONECT 16 17 17 50 +CONECT 17 18 63 +CONECT 18 19 19 21 +CONECT 19 20 +CONECT 20 64 +CONECT 21 22 65 66 +CONECT 22 23 23 44 +CONECT 23 24 67 +CONECT 24 25 25 46 +CONECT 25 26 68 +CONECT 26 27 44 44 +CONECT 27 28 69 70 +CONECT 28 29 29 38 +CONECT 29 30 43 +CONECT 30 31 36 36 +CONECT 31 32 71 72 +CONECT 32 33 33 34 +CONECT 33 73 +CONECT 34 35 +CONECT 35 74 +CONECT 36 37 75 +CONECT 37 38 38 39 +CONECT 38 76 +CONECT 39 40 40 41 41 +CONECT 39 42 +CONECT 42 77 +CONECT 43 78 +CONECT 44 45 +CONECT 45 79 +CONECT 46 47 47 48 48 +CONECT 46 49 +CONECT 49 80 +CONECT 50 51 51 52 52 +CONECT 50 53 +CONECT 53 81 +END diff --git a/structures_3d/SCFKJUDCOKGSQY-UHFFFAOYSA-N.sdf b/structures_3d/SCFKJUDCOKGSQY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a0005263e764e5c2b256cb24f299e658d6135932 --- /dev/null +++ b/structures_3d/SCFKJUDCOKGSQY-UHFFFAOYSA-N.sdf @@ -0,0 +1,172 @@ + + RDKit 3D + + 81 86 0 0 0 0 0 0 0 0999 V2000 + 9.8966 0.7317 -1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8955 1.5772 -1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0912 2.5622 -2.6705 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5943 1.1630 -1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4590 0.0059 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2082 -0.3492 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0724 0.4426 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2255 1.6054 -1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4734 1.9626 -1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7606 0.0640 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0483 0.9340 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7972 0.5858 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0738 1.6123 2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1563 2.4859 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7071 3.5714 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0904 4.3271 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4424 4.0247 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0294 2.9454 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2120 2.1910 1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6822 1.1219 2.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5160 2.7229 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0202 1.3202 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2116 0.9126 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7360 -0.3577 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0855 -1.2430 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8984 -0.8601 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2012 -1.8657 -1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2497 -2.7577 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8949 -2.4163 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0462 -3.2054 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4310 -2.9517 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9290 -1.5633 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1857 -1.1799 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2574 -0.6736 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0591 -1.0726 1.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5823 -4.3777 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9180 -4.7288 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7530 -3.9261 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5371 -6.2134 0.9184 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2487 -6.1631 2.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8730 -6.4576 0.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6338 -7.3823 0.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4668 -1.2740 -1.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3855 0.4269 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2471 0.8540 -1.4437 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2201 -0.8796 1.2616 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1155 -2.2959 1.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5217 0.0690 2.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3719 -0.6791 0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6528 5.6590 -0.8692 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3817 6.3733 -1.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8270 5.1429 -1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1466 6.6785 0.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6771 1.1218 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3186 -0.6267 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1268 -1.2495 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3676 2.2426 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5640 2.8657 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4836 1.9029 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8073 2.2504 2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5347 1.1260 3.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7642 3.8109 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0444 4.6224 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6250 0.9932 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0123 3.1207 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8684 3.3402 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7335 1.5905 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5042 -2.2348 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9557 -2.4898 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6891 -1.3654 -2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9395 -3.2927 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7873 -3.6069 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7325 -1.8691 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4766 -0.2870 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0435 -5.0229 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7978 -4.1999 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2515 -8.0514 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4665 -1.1194 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6633 0.0857 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1955 -0.4294 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8283 7.5722 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 34 35 1 0 + 30 36 2 0 + 36 37 1 0 + 37 38 2 0 + 37 39 1 0 + 39 40 2 0 + 39 41 2 0 + 39 42 1 0 + 29 43 1 0 + 26 44 2 0 + 44 45 1 0 + 24 46 1 0 + 46 47 2 0 + 46 48 2 0 + 46 49 1 0 + 16 50 1 0 + 50 51 2 0 + 50 52 2 0 + 50 53 1 0 + 9 4 2 0 + 33 10 1 0 + 34 12 2 0 + 19 14 1 0 + 44 22 1 0 + 38 28 1 0 + 1 54 1 0 + 5 55 1 0 + 6 56 1 0 + 8 57 1 0 + 9 58 1 0 + 11 59 1 0 + 13 60 1 0 + 13 61 1 0 + 15 62 1 0 + 17 63 1 0 + 20 64 1 0 + 21 65 1 0 + 21 66 1 0 + 23 67 1 0 + 25 68 1 0 + 27 69 1 0 + 27 70 1 0 + 31 71 1 0 + 31 72 1 0 + 33 73 1 0 + 35 74 1 0 + 36 75 1 0 + 38 76 1 0 + 42 77 1 0 + 43 78 1 0 + 45 79 1 0 + 49 80 1 0 + 53 81 1 0 +M END diff --git a/structures_3d/SCFKJUDCOKGSQY-UHFFFAOYSA-N.xyz b/structures_3d/SCFKJUDCOKGSQY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9d9241ec4a8b4dedc222e1a268334f63b1656669 --- /dev/null +++ b/structures_3d/SCFKJUDCOKGSQY-UHFFFAOYSA-N.xyz @@ -0,0 +1,83 @@ +81 + +O 9.896637 0.731708 -1.676969 +C 8.895548 1.577222 -1.983521 +O 9.091186 2.562245 -2.670455 +C 7.594347 1.162955 -1.404871 +C 7.459026 0.005870 -0.631357 +C 6.208178 -0.349221 -0.113629 +C 5.072424 0.442575 -0.354033 +C 5.225463 1.605447 -1.126718 +C 6.473373 1.962604 -1.648486 +C 3.760582 0.063968 0.191467 +C 3.048341 0.933991 1.024750 +C 1.797178 0.585753 1.568010 +C 1.073793 1.612257 2.416460 +C 0.156279 2.485887 1.582940 +C 0.707118 3.571400 0.885955 +C -0.090408 4.327087 0.030476 +C -1.442417 4.024705 -0.135152 +C -2.029430 2.945366 0.557338 +C -1.211965 2.190980 1.421606 +O -1.682204 1.121918 2.139391 +C -3.516003 2.722941 0.339798 +C -4.020210 1.320220 0.061218 +C -5.211623 0.912569 0.686995 +C -5.735959 -0.357675 0.442840 +C -5.085454 -1.242958 -0.417426 +C -3.898383 -0.860053 -1.065082 +C -3.201184 -1.865688 -1.960494 +C -2.249716 -2.757689 -1.186887 +C -0.894908 -2.416325 -0.992654 +C -0.046158 -3.205418 -0.192092 +C 1.430959 -2.951693 0.052829 +C 1.929007 -1.563291 0.407935 +C 3.185718 -1.179895 -0.102959 +C 1.257436 -0.673624 1.259165 +O 0.059098 -1.072586 1.777645 +C -0.582315 -4.377683 0.379382 +C -1.917971 -4.728810 0.177694 +C -2.753041 -3.926111 -0.592863 +S -2.537064 -6.213433 0.918390 +O -2.248718 -6.163056 2.332902 +O -3.873022 -6.457597 0.416690 +O -1.633807 -7.382316 0.266702 +O -0.466819 -1.274027 -1.618991 +C -3.385479 0.426935 -0.821566 +O -2.247147 0.853991 -1.443710 +S -7.220145 -0.879592 1.261600 +O -7.115474 -2.295852 1.531625 +O -7.521690 0.068950 2.312702 +O -8.371867 -0.679104 0.150245 +S 0.652809 5.658980 -0.869213 +O -0.381650 6.373268 -1.586524 +O 1.826958 5.142851 -1.537498 +O 1.146616 6.678522 0.280908 +H 10.677088 1.121824 -2.122395 +H 8.318610 -0.626709 -0.423009 +H 6.126804 -1.249549 0.492598 +H 4.367608 2.242644 -1.338530 +H 6.564004 2.865701 -2.248536 +H 3.483627 1.902949 1.267500 +H 1.807342 2.250427 2.929088 +H 0.534682 1.125989 3.237845 +H 1.764180 3.810883 0.987651 +H -2.044378 4.622424 -0.818710 +H -2.625043 0.993229 1.942982 +H -4.012271 3.120722 1.234648 +H -3.868367 3.340223 -0.496089 +H -5.733527 1.590518 1.361940 +H -5.504163 -2.234796 -0.583806 +H -3.955729 -2.489790 -2.459294 +H -2.689112 -1.365433 -2.791694 +H 1.939500 -3.292695 -0.859438 +H 1.787253 -3.606902 0.859443 +H 3.732507 -1.869074 -0.746754 +H -0.476601 -0.287025 2.010802 +H 0.043503 -5.022873 0.995596 +H -3.797829 -4.199876 -0.727153 +H -2.251479 -8.051428 -0.099569 +H 0.466535 -1.119423 -1.388926 +H -1.663346 0.085715 -1.612251 +H -9.195504 -0.429383 0.620099 +H 0.828262 7.572240 0.033455 diff --git a/structures_3d/SEAKZESFTMHCQX-UHFFFAOYSA-N.pdb b/structures_3d/SEAKZESFTMHCQX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8cec9d7a6d4aace743fe8313da686727801a97f3 --- /dev/null +++ b/structures_3d/SEAKZESFTMHCQX-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 1.772 0.239 0.507 1.00 0.00 C +HETATM 2 C2 UNL 1 2.094 -0.925 -0.392 1.00 0.00 C +HETATM 3 C3 UNL 1 0.933 -1.553 -0.640 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.101 -0.743 0.067 1.00 0.00 C +HETATM 5 O1 UNL 1 0.664 -0.335 1.242 1.00 0.00 O +HETATM 6 C5 UNL 1 -1.493 -1.209 0.412 1.00 0.00 C +HETATM 7 N1 UNL 1 -2.181 0.049 0.802 1.00 0.00 N +HETATM 8 C6 UNL 1 -1.603 1.118 -0.044 1.00 0.00 C +HETATM 9 C7 UNL 1 -0.293 0.604 -0.636 1.00 0.00 C +HETATM 10 C8 UNL 1 1.010 1.339 -0.248 1.00 0.00 C +HETATM 11 H1 UNL 1 2.573 0.562 1.174 1.00 0.00 H +HETATM 12 H2 UNL 1 3.069 -1.178 -0.776 1.00 0.00 H +HETATM 13 H3 UNL 1 0.770 -2.408 -1.274 1.00 0.00 H +HETATM 14 H4 UNL 1 -2.001 -1.653 -0.451 1.00 0.00 H +HETATM 15 H5 UNL 1 -1.511 -1.917 1.246 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.883 0.244 1.764 1.00 0.00 H +HETATM 17 H7 UNL 1 -2.310 1.343 -0.851 1.00 0.00 H +HETATM 18 H8 UNL 1 -1.478 2.037 0.537 1.00 0.00 H +HETATM 19 H9 UNL 1 -0.391 0.496 -1.724 1.00 0.00 H +HETATM 20 H10 UNL 1 1.560 1.700 -1.124 1.00 0.00 H +HETATM 21 H11 UNL 1 0.800 2.190 0.409 1.00 0.00 H +CONECT 1 2 5 10 11 +CONECT 2 3 3 12 +CONECT 3 4 13 +CONECT 4 5 6 9 +CONECT 6 7 14 15 +CONECT 7 8 16 +CONECT 8 9 17 18 +CONECT 9 10 19 +CONECT 10 20 21 +END diff --git a/structures_3d/SEAKZESFTMHCQX-UHFFFAOYSA-N.sdf b/structures_3d/SEAKZESFTMHCQX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ad1b787400f2fce540734ff49e5d77a0ead921f4 --- /dev/null +++ b/structures_3d/SEAKZESFTMHCQX-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 1.7720 0.2392 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0941 -0.9250 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9335 -1.5532 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1014 -0.7428 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6639 -0.3349 1.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4933 -1.2088 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1810 0.0489 0.8025 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6030 1.1179 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2928 0.6037 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0103 1.3393 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5727 0.5621 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0690 -1.1784 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7701 -2.4084 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0012 -1.6527 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 -1.9166 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8827 0.2439 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3096 1.3430 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4778 2.0371 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3911 0.4965 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5598 1.6997 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7997 2.1896 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 1 1 0 + 5 1 1 0 + 9 4 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 6 14 1 0 + 6 15 1 0 + 7 16 1 0 + 8 17 1 0 + 8 18 1 0 + 9 19 1 0 + 10 20 1 0 + 10 21 1 0 +M END diff --git a/structures_3d/SEAKZESFTMHCQX-UHFFFAOYSA-N.xyz b/structures_3d/SEAKZESFTMHCQX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ecc99fdfff438be0b15aa4e32bdf297010622911 --- /dev/null +++ b/structures_3d/SEAKZESFTMHCQX-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C 1.771999 0.239182 0.507182 +C 2.094099 -0.925016 -0.392411 +C 0.933457 -1.553220 -0.639783 +C -0.101398 -0.742829 0.067190 +O 0.663915 -0.334943 1.242004 +C -1.493259 -1.208808 0.412056 +N -2.181047 0.048934 0.802470 +C -1.603049 1.117914 -0.043875 +C -0.292779 0.603724 -0.636412 +C 1.010252 1.339282 -0.248444 +H 2.572747 0.562066 1.173689 +H 3.069038 -1.178384 -0.776041 +H 0.770135 -2.408358 -1.274286 +H -2.001167 -1.652687 -0.450725 +H -1.511053 -1.916631 1.246163 +H -1.882741 0.243879 1.763615 +H -2.309616 1.343026 -0.850733 +H -1.477846 2.037127 0.537474 +H -0.391112 0.496460 -1.724067 +H 1.559765 1.699665 -1.123846 +H 0.799662 2.189618 0.408779 diff --git a/structures_3d/SESBXFAPJKDPLA-UHFFFAOYSA-N.pdb b/structures_3d/SESBXFAPJKDPLA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7982def29ee1eb37adf7eb353409e86837af645a --- /dev/null +++ b/structures_3d/SESBXFAPJKDPLA-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 -2.841 -0.112 0.196 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.319 -0.052 0.167 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -0.717 -1.461 0.441 1.00 0.00 C +HETATM 4 C3 UNL 1 0.840 -1.399 0.412 1.00 0.00 C +HETATM 5 N2 UNL 1 1.319 0.052 0.117 1.00 0.00 N1+ +HETATM 6 C4 UNL 1 0.734 0.499 -1.254 1.00 0.00 C +HETATM 7 C5 UNL 1 -0.823 0.437 -1.225 1.00 0.00 C +HETATM 8 C6 UNL 1 0.761 0.993 1.224 1.00 0.00 C +HETATM 9 C7 UNL 1 -0.796 0.931 1.254 1.00 0.00 C +HETATM 10 C8 UNL 1 2.841 0.112 0.088 1.00 0.00 C +HETATM 11 H1 UNL 1 -3.151 -0.459 1.185 1.00 0.00 H +HETATM 12 H2 UNL 1 -3.171 -0.810 -0.579 1.00 0.00 H +HETATM 13 H3 UNL 1 -3.227 0.892 -0.000 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.099 -2.136 -0.332 1.00 0.00 H +HETATM 15 H5 UNL 1 -1.080 -1.787 1.421 1.00 0.00 H +HETATM 16 H6 UNL 1 1.246 -2.044 -0.376 1.00 0.00 H +HETATM 17 H7 UNL 1 1.265 -1.694 1.378 1.00 0.00 H +HETATM 18 H8 UNL 1 1.141 -0.173 -2.018 1.00 0.00 H +HETATM 19 H9 UNL 1 1.085 1.519 -1.443 1.00 0.00 H +HETATM 20 H10 UNL 1 -1.204 -0.266 -1.973 1.00 0.00 H +HETATM 21 H11 UNL 1 -1.260 1.426 -1.398 1.00 0.00 H +HETATM 22 H12 UNL 1 1.112 2.006 1.000 1.00 0.00 H +HETATM 23 H13 UNL 1 1.187 0.663 2.178 1.00 0.00 H +HETATM 24 H14 UNL 1 -1.158 0.571 2.223 1.00 0.00 H +HETATM 25 H15 UNL 1 -1.233 1.913 1.044 1.00 0.00 H +HETATM 26 H16 UNL 1 3.215 -0.207 1.065 1.00 0.00 H +HETATM 27 H17 UNL 1 3.139 1.143 -0.120 1.00 0.00 H +HETATM 28 H18 UNL 1 3.195 -0.559 -0.699 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 7 9 +CONECT 3 4 14 15 +CONECT 4 5 16 17 +CONECT 5 6 8 10 +CONECT 6 7 18 19 +CONECT 7 20 21 +CONECT 8 9 22 23 +CONECT 9 24 25 +CONECT 10 26 27 28 +END diff --git a/structures_3d/SESBXFAPJKDPLA-UHFFFAOYSA-N.sdf b/structures_3d/SESBXFAPJKDPLA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9857d5e7b872807987a8f75b564bbd147b35817f --- /dev/null +++ b/structures_3d/SESBXFAPJKDPLA-UHFFFAOYSA-N.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + -2.8413 -0.1121 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3193 -0.0521 0.1669 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7167 -1.4606 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8403 -1.3991 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3193 0.0521 0.1172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7340 0.4986 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8230 0.4372 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7612 0.9927 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7958 0.9312 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8413 0.1122 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1512 -0.4588 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1706 -0.8102 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2269 0.8921 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0992 -2.1359 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0803 -1.7868 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2458 -2.0436 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2647 -1.6938 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1409 -0.1732 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0849 1.5189 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2041 -0.2657 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2601 1.4264 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1117 2.0059 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1870 0.6635 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1580 0.5707 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2333 1.9133 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2146 -0.2074 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1389 1.1434 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1952 -0.5589 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 5 10 1 0 + 7 2 1 0 + 9 2 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 6 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 + 8 22 1 0 + 8 23 1 0 + 9 24 1 0 + 9 25 1 0 + 10 26 1 0 + 10 27 1 0 + 10 28 1 0 +M CHG 2 2 1 5 1 +M END diff --git a/structures_3d/SESBXFAPJKDPLA-UHFFFAOYSA-N.xyz b/structures_3d/SESBXFAPJKDPLA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9c2ba848b6af29b09cf23ec7e4d940ffa752131b --- /dev/null +++ b/structures_3d/SESBXFAPJKDPLA-UHFFFAOYSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -2.841327 -0.112142 0.195616 +N -1.319338 -0.052087 0.166931 +C -0.716705 -1.460628 0.440987 +C 0.840313 -1.399104 0.411862 +N 1.319334 0.052084 0.117210 +C 0.733997 0.498596 -1.254019 +C -0.823010 0.437164 -1.224676 +C 0.761204 0.992732 1.224419 +C -0.795798 0.931189 1.253830 +C 2.841323 0.112190 0.088495 +H -3.151244 -0.458750 1.185231 +H -3.170649 -0.810195 -0.578859 +H -3.226884 0.892119 -0.000215 +H -1.099190 -2.135928 -0.332003 +H -1.080287 -1.786765 1.421437 +H 1.245817 -2.043556 -0.375571 +H 1.264739 -1.693760 1.377709 +H 1.140872 -0.173159 -2.017548 +H 1.084915 1.518906 -1.442724 +H -1.204094 -0.265691 -1.973385 +H -1.260101 1.426368 -1.398499 +H 1.111661 2.005932 0.999908 +H 1.186997 0.663470 2.178406 +H -1.157988 0.570685 2.222654 +H -1.233306 1.913252 1.044333 +H 3.214625 -0.207400 1.065233 +H 3.138910 1.143399 -0.120336 +H 3.195214 -0.558923 -0.698839 diff --git a/structures_3d/SFLSHLFXELFNJZ-QMMMGPOBSA-N.pdb b/structures_3d/SFLSHLFXELFNJZ-QMMMGPOBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7dc840cadce9faf9aadbc18e7b1f4b395335ce81 --- /dev/null +++ b/structures_3d/SFLSHLFXELFNJZ-QMMMGPOBSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 0.689 0.635 -1.343 1.00 0.00 C +HETATM 2 C2 UNL 1 1.965 0.069 -1.420 1.00 0.00 C +HETATM 3 C3 UNL 1 2.502 -0.579 -0.310 1.00 0.00 C +HETATM 4 C4 UNL 1 1.770 -0.664 0.873 1.00 0.00 C +HETATM 5 C5 UNL 1 0.499 -0.097 0.954 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.057 0.563 -0.156 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.445 1.173 -0.088 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.594 0.157 -0.329 1.00 0.00 C +HETATM 9 N1 UNL 1 -2.642 -0.990 0.592 1.00 0.00 N +HETATM 10 O1 UNL 1 -1.641 1.871 1.145 1.00 0.00 O +HETATM 11 O2 UNL 1 2.307 -1.309 1.951 1.00 0.00 O +HETATM 12 O3 UNL 1 3.746 -1.139 -0.371 1.00 0.00 O +HETATM 13 H1 UNL 1 0.282 1.136 -2.220 1.00 0.00 H +HETATM 14 H2 UNL 1 2.522 0.141 -2.350 1.00 0.00 H +HETATM 15 H3 UNL 1 -0.079 -0.169 1.873 1.00 0.00 H +HETATM 16 H4 UNL 1 -1.520 1.944 -0.866 1.00 0.00 H +HETATM 17 H5 UNL 1 -2.524 -0.232 -1.352 1.00 0.00 H +HETATM 18 H6 UNL 1 -3.549 0.687 -0.239 1.00 0.00 H +HETATM 19 H7 UNL 1 -3.438 -1.578 0.350 1.00 0.00 H +HETATM 20 H8 UNL 1 -1.810 -1.563 0.454 1.00 0.00 H +HETATM 21 H9 UNL 1 -0.776 2.216 1.423 1.00 0.00 H +HETATM 22 H10 UNL 1 1.669 -1.288 2.682 1.00 0.00 H +HETATM 23 H11 UNL 1 4.122 -0.985 -1.251 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 12 +CONECT 4 5 11 +CONECT 5 6 6 15 +CONECT 6 7 +CONECT 7 8 10 16 +CONECT 8 9 17 18 +CONECT 9 19 20 +CONECT 10 21 +CONECT 11 22 +CONECT 12 23 +END diff --git a/structures_3d/SFLSHLFXELFNJZ-QMMMGPOBSA-N.sdf b/structures_3d/SFLSHLFXELFNJZ-QMMMGPOBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d1d085aa2ed222bd1ca6c70cc3372a6ca3b55fd8 --- /dev/null +++ b/structures_3d/SFLSHLFXELFNJZ-QMMMGPOBSA-N.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 0.6894 0.6355 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9652 0.0688 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5016 -0.5790 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7700 -0.6637 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4990 -0.0973 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0566 0.5632 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4448 1.1732 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5938 0.1573 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6419 -0.9896 0.5916 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6406 1.8710 1.1446 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3067 -1.3088 1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7463 -1.1393 -0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2825 1.1364 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5219 0.1409 -2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0793 -0.1695 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5201 1.9437 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5236 -0.2318 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5490 0.6868 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4375 -1.5779 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8102 -1.5629 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7761 2.2157 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6689 -1.2882 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1222 -0.9846 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 7 10 1 0 + 4 11 1 0 + 3 12 1 0 + 6 1 1 0 + 1 13 1 0 + 2 14 1 0 + 5 15 1 0 + 7 16 1 0 + 8 17 1 0 + 8 18 1 0 + 9 19 1 0 + 9 20 1 0 + 10 21 1 0 + 11 22 1 0 + 12 23 1 0 +M END diff --git a/structures_3d/SFLSHLFXELFNJZ-QMMMGPOBSA-N.xyz b/structures_3d/SFLSHLFXELFNJZ-QMMMGPOBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..990c726323ff3ae42087e149acba52624f7d5499 --- /dev/null +++ b/structures_3d/SFLSHLFXELFNJZ-QMMMGPOBSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C 0.689362 0.635495 -1.343481 +C 1.965161 0.068844 -1.420485 +C 2.501560 -0.578981 -0.310328 +C 1.769966 -0.663711 0.872857 +C 0.499006 -0.097285 0.953885 +C -0.056596 0.563169 -0.156105 +C -1.444752 1.173211 -0.088186 +C -2.593761 0.157284 -0.329221 +N -2.641884 -0.989613 0.591650 +O -1.640626 1.871041 1.144622 +O 2.306733 -1.308768 1.951312 +O 3.746281 -1.139320 -0.371344 +H 0.282471 1.136388 -2.219895 +H 2.521870 0.140936 -2.349694 +H -0.079325 -0.169451 1.872915 +H -1.520106 1.943721 -0.865663 +H -2.523649 -0.231834 -1.351684 +H -3.549042 0.686763 -0.238893 +H -3.437512 -1.577862 0.350099 +H -1.810159 -1.562928 0.453844 +H -0.776129 2.215672 1.423158 +H 1.668898 -1.288177 2.681502 +H 4.122231 -0.984595 -1.250866 diff --git a/structures_3d/SFLSHLFXELFNJZ-UHFFFAOYSA-N.pdb b/structures_3d/SFLSHLFXELFNJZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7dc840cadce9faf9aadbc18e7b1f4b395335ce81 --- /dev/null +++ b/structures_3d/SFLSHLFXELFNJZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 0.689 0.635 -1.343 1.00 0.00 C +HETATM 2 C2 UNL 1 1.965 0.069 -1.420 1.00 0.00 C +HETATM 3 C3 UNL 1 2.502 -0.579 -0.310 1.00 0.00 C +HETATM 4 C4 UNL 1 1.770 -0.664 0.873 1.00 0.00 C +HETATM 5 C5 UNL 1 0.499 -0.097 0.954 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.057 0.563 -0.156 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.445 1.173 -0.088 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.594 0.157 -0.329 1.00 0.00 C +HETATM 9 N1 UNL 1 -2.642 -0.990 0.592 1.00 0.00 N +HETATM 10 O1 UNL 1 -1.641 1.871 1.145 1.00 0.00 O +HETATM 11 O2 UNL 1 2.307 -1.309 1.951 1.00 0.00 O +HETATM 12 O3 UNL 1 3.746 -1.139 -0.371 1.00 0.00 O +HETATM 13 H1 UNL 1 0.282 1.136 -2.220 1.00 0.00 H +HETATM 14 H2 UNL 1 2.522 0.141 -2.350 1.00 0.00 H +HETATM 15 H3 UNL 1 -0.079 -0.169 1.873 1.00 0.00 H +HETATM 16 H4 UNL 1 -1.520 1.944 -0.866 1.00 0.00 H +HETATM 17 H5 UNL 1 -2.524 -0.232 -1.352 1.00 0.00 H +HETATM 18 H6 UNL 1 -3.549 0.687 -0.239 1.00 0.00 H +HETATM 19 H7 UNL 1 -3.438 -1.578 0.350 1.00 0.00 H +HETATM 20 H8 UNL 1 -1.810 -1.563 0.454 1.00 0.00 H +HETATM 21 H9 UNL 1 -0.776 2.216 1.423 1.00 0.00 H +HETATM 22 H10 UNL 1 1.669 -1.288 2.682 1.00 0.00 H +HETATM 23 H11 UNL 1 4.122 -0.985 -1.251 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 12 +CONECT 4 5 11 +CONECT 5 6 6 15 +CONECT 6 7 +CONECT 7 8 10 16 +CONECT 8 9 17 18 +CONECT 9 19 20 +CONECT 10 21 +CONECT 11 22 +CONECT 12 23 +END diff --git a/structures_3d/SFLSHLFXELFNJZ-UHFFFAOYSA-N.sdf b/structures_3d/SFLSHLFXELFNJZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d1d085aa2ed222bd1ca6c70cc3372a6ca3b55fd8 --- /dev/null +++ b/structures_3d/SFLSHLFXELFNJZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 0.6894 0.6355 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9652 0.0688 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5016 -0.5790 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7700 -0.6637 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4990 -0.0973 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0566 0.5632 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4448 1.1732 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5938 0.1573 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6419 -0.9896 0.5916 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6406 1.8710 1.1446 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3067 -1.3088 1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7463 -1.1393 -0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2825 1.1364 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5219 0.1409 -2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0793 -0.1695 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5201 1.9437 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5236 -0.2318 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5490 0.6868 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4375 -1.5779 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8102 -1.5629 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7761 2.2157 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6689 -1.2882 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1222 -0.9846 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 7 10 1 0 + 4 11 1 0 + 3 12 1 0 + 6 1 1 0 + 1 13 1 0 + 2 14 1 0 + 5 15 1 0 + 7 16 1 0 + 8 17 1 0 + 8 18 1 0 + 9 19 1 0 + 9 20 1 0 + 10 21 1 0 + 11 22 1 0 + 12 23 1 0 +M END diff --git a/structures_3d/SFLSHLFXELFNJZ-UHFFFAOYSA-N.xyz b/structures_3d/SFLSHLFXELFNJZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..990c726323ff3ae42087e149acba52624f7d5499 --- /dev/null +++ b/structures_3d/SFLSHLFXELFNJZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C 0.689362 0.635495 -1.343481 +C 1.965161 0.068844 -1.420485 +C 2.501560 -0.578981 -0.310328 +C 1.769966 -0.663711 0.872857 +C 0.499006 -0.097285 0.953885 +C -0.056596 0.563169 -0.156105 +C -1.444752 1.173211 -0.088186 +C -2.593761 0.157284 -0.329221 +N -2.641884 -0.989613 0.591650 +O -1.640626 1.871041 1.144622 +O 2.306733 -1.308768 1.951312 +O 3.746281 -1.139320 -0.371344 +H 0.282471 1.136388 -2.219895 +H 2.521870 0.140936 -2.349694 +H -0.079325 -0.169451 1.872915 +H -1.520106 1.943721 -0.865663 +H -2.523649 -0.231834 -1.351684 +H -3.549042 0.686763 -0.238893 +H -3.437512 -1.577862 0.350099 +H -1.810159 -1.562928 0.453844 +H -0.776129 2.215672 1.423158 +H 1.668898 -1.288177 2.681502 +H 4.122231 -0.984595 -1.250866 diff --git a/structures_3d/SFOLFBPOPJNLST-UHFFFAOYSA-N.pdb b/structures_3d/SFOLFBPOPJNLST-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f2330afb8794f82df4ce9a8ff638d63e2f770ef6 --- /dev/null +++ b/structures_3d/SFOLFBPOPJNLST-UHFFFAOYSA-N.pdb @@ -0,0 +1,104 @@ +HETATM 1 C1 UNL 1 -3.756 -3.588 -2.735 1.00 0.00 C +HETATM 2 S1 UNL 1 -5.564 -3.508 -2.609 1.00 0.00 S +HETATM 3 C2 UNL 1 -5.734 -2.084 -1.484 1.00 0.00 C +HETATM 4 C3 UNL 1 -5.371 -0.757 -2.152 1.00 0.00 C +HETATM 5 C4 UNL 1 -5.424 0.446 -1.198 1.00 0.00 C +HETATM 6 C5 UNL 1 -6.851 0.713 -0.686 1.00 0.00 C +HETATM 7 O1 UNL 1 -7.712 1.292 -1.337 1.00 0.00 O +HETATM 8 N1 UNL 1 -7.169 0.190 0.543 1.00 0.00 N +HETATM 9 N2 UNL 1 -4.500 0.317 -0.063 1.00 0.00 N +HETATM 10 C6 UNL 1 -3.155 0.582 -0.238 1.00 0.00 C +HETATM 11 O2 UNL 1 -2.655 0.731 -1.353 1.00 0.00 O +HETATM 12 C7 UNL 1 -2.292 0.606 1.043 1.00 0.00 C +HETATM 13 N3 UNL 1 -0.915 0.880 0.630 1.00 0.00 N +HETATM 14 C8 UNL 1 0.180 0.445 1.336 1.00 0.00 C +HETATM 15 O3 UNL 1 0.088 -0.149 2.410 1.00 0.00 O +HETATM 16 C9 UNL 1 1.533 0.836 0.709 1.00 0.00 C +HETATM 17 N4 UNL 1 2.587 0.016 1.294 1.00 0.00 N +HETATM 18 C10 UNL 1 3.068 -1.095 0.634 1.00 0.00 C +HETATM 19 O4 UNL 1 2.732 -1.405 -0.508 1.00 0.00 O +HETATM 20 C11 UNL 1 4.048 -1.943 1.449 1.00 0.00 C +HETATM 21 N5 UNL 1 4.943 -2.615 0.525 1.00 0.00 N +HETATM 22 C12 UNL 1 6.231 -2.141 0.312 1.00 0.00 C +HETATM 23 O5 UNL 1 6.754 -1.311 1.046 1.00 0.00 O +HETATM 24 C13 UNL 1 6.881 -2.765 -0.950 1.00 0.00 C +HETATM 25 C14 UNL 1 8.343 -2.342 -1.219 1.00 0.00 C +HETATM 26 O6 UNL 1 9.217 -2.918 -0.234 1.00 0.00 O +HETATM 27 C15 UNL 1 8.570 -0.838 -1.317 1.00 0.00 C +HETATM 28 N6 UNL 1 6.807 -4.255 -0.845 1.00 0.00 N +HETATM 29 C16 UNL 1 1.813 2.313 0.965 1.00 0.00 C +HETATM 30 C17 UNL 1 -2.789 1.585 2.124 1.00 0.00 C +HETATM 31 C18 UNL 1 -2.793 3.040 1.713 1.00 0.00 C +HETATM 32 C19 UNL 1 -1.655 3.831 1.925 1.00 0.00 C +HETATM 33 C20 UNL 1 -1.637 5.170 1.533 1.00 0.00 C +HETATM 34 C21 UNL 1 -2.756 5.736 0.928 1.00 0.00 C +HETATM 35 C22 UNL 1 -3.898 4.964 0.723 1.00 0.00 C +HETATM 36 C23 UNL 1 -3.918 3.623 1.115 1.00 0.00 C +HETATM 37 H1 UNL 1 -3.473 -4.543 -3.191 1.00 0.00 H +HETATM 38 H2 UNL 1 -3.298 -3.531 -1.745 1.00 0.00 H +HETATM 39 H3 UNL 1 -3.373 -2.783 -3.369 1.00 0.00 H +HETATM 40 H4 UNL 1 -6.781 -2.065 -1.164 1.00 0.00 H +HETATM 41 H5 UNL 1 -5.125 -2.271 -0.594 1.00 0.00 H +HETATM 42 H6 UNL 1 -6.057 -0.574 -2.989 1.00 0.00 H +HETATM 43 H7 UNL 1 -4.363 -0.821 -2.579 1.00 0.00 H +HETATM 44 H8 UNL 1 -5.128 1.351 -1.745 1.00 0.00 H +HETATM 45 H9 UNL 1 -8.156 0.295 0.774 1.00 0.00 H +HETATM 46 H10 UNL 1 -6.744 -0.682 0.837 1.00 0.00 H +HETATM 47 H11 UNL 1 -4.896 0.514 0.847 1.00 0.00 H +HETATM 48 H12 UNL 1 -2.316 -0.412 1.453 1.00 0.00 H +HETATM 49 H13 UNL 1 -0.800 1.229 -0.320 1.00 0.00 H +HETATM 50 H14 UNL 1 1.482 0.655 -0.371 1.00 0.00 H +HETATM 51 H15 UNL 1 2.633 0.007 2.308 1.00 0.00 H +HETATM 52 H16 UNL 1 4.601 -1.320 2.156 1.00 0.00 H +HETATM 53 H17 UNL 1 3.483 -2.706 1.990 1.00 0.00 H +HETATM 54 H18 UNL 1 4.493 -3.054 -0.275 1.00 0.00 H +HETATM 55 H19 UNL 1 6.262 -2.449 -1.801 1.00 0.00 H +HETATM 56 H20 UNL 1 8.642 -2.783 -2.180 1.00 0.00 H +HETATM 57 H21 UNL 1 10.105 -2.562 -0.395 1.00 0.00 H +HETATM 58 H22 UNL 1 9.591 -0.639 -1.670 1.00 0.00 H +HETATM 59 H23 UNL 1 8.496 -0.346 -0.342 1.00 0.00 H +HETATM 60 H24 UNL 1 7.865 -0.370 -2.013 1.00 0.00 H +HETATM 61 H25 UNL 1 7.684 -4.534 -0.386 1.00 0.00 H +HETATM 62 H26 UNL 1 6.089 -4.499 -0.161 1.00 0.00 H +HETATM 63 H27 UNL 1 1.794 2.538 2.038 1.00 0.00 H +HETATM 64 H28 UNL 1 1.066 2.946 0.478 1.00 0.00 H +HETATM 65 H29 UNL 1 2.800 2.596 0.583 1.00 0.00 H +HETATM 66 H30 UNL 1 -3.800 1.313 2.453 1.00 0.00 H +HETATM 67 H31 UNL 1 -2.163 1.480 3.022 1.00 0.00 H +HETATM 68 H32 UNL 1 -0.772 3.411 2.402 1.00 0.00 H +HETATM 69 H33 UNL 1 -0.748 5.772 1.705 1.00 0.00 H +HETATM 70 H34 UNL 1 -2.742 6.778 0.619 1.00 0.00 H +HETATM 71 H35 UNL 1 -4.775 5.407 0.255 1.00 0.00 H +HETATM 72 H36 UNL 1 -4.825 3.049 0.948 1.00 0.00 H +CONECT 1 2 37 38 39 +CONECT 2 3 +CONECT 3 4 40 41 +CONECT 4 5 42 43 +CONECT 5 6 9 44 +CONECT 6 7 7 8 +CONECT 8 45 46 +CONECT 9 10 47 +CONECT 10 11 11 12 +CONECT 12 13 30 48 +CONECT 13 14 49 +CONECT 14 15 15 16 +CONECT 16 17 29 50 +CONECT 17 18 51 +CONECT 18 19 19 20 +CONECT 20 21 52 53 +CONECT 21 22 54 +CONECT 22 23 23 24 +CONECT 24 25 28 55 +CONECT 25 26 27 56 +CONECT 26 57 +CONECT 27 58 59 60 +CONECT 28 61 62 +CONECT 29 63 64 65 +CONECT 30 31 66 67 +CONECT 31 32 32 36 +CONECT 32 33 68 +CONECT 33 34 34 69 +CONECT 34 35 70 +CONECT 35 36 36 71 +CONECT 36 72 +END diff --git a/structures_3d/SFOLFBPOPJNLST-UHFFFAOYSA-N.sdf b/structures_3d/SFOLFBPOPJNLST-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..38302b8b5c2d66bd534e0a90e19a7623749ed4a2 --- /dev/null +++ b/structures_3d/SFOLFBPOPJNLST-UHFFFAOYSA-N.sdf @@ -0,0 +1,149 @@ + + RDKit 3D + + 72 72 0 0 0 0 0 0 0 0999 V2000 + -3.7557 -3.5883 -2.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5639 -3.5085 -2.6092 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7337 -2.0837 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3705 -0.7571 -2.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4244 0.4462 -1.1981 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.8515 0.7132 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7123 1.2916 -1.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1693 0.1898 0.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5001 0.3172 -0.0629 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1550 0.5824 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6555 0.7314 -1.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2922 0.6055 1.0431 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9153 0.8797 0.6304 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1801 0.4454 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0876 -0.1486 2.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5330 0.8363 0.7089 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5872 0.0159 1.2941 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0677 -1.0947 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7317 -1.4052 -0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0475 -1.9431 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9434 -2.6147 0.5248 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2312 -2.1411 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7537 -1.3113 1.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8808 -2.7653 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3434 -2.3425 -1.2186 C 0 0 2 0 0 0 0 0 0 0 0 0 + 9.2173 -2.9177 -0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5697 -0.8385 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8072 -4.2551 -0.8451 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8128 2.3128 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7890 1.5846 2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7926 3.0396 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6555 3.8309 1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6371 5.1703 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7561 5.7360 0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8978 4.9642 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9180 3.6234 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4731 -4.5427 -3.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2977 -3.5309 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3731 -2.7828 -3.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7814 -2.0648 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1254 -2.2713 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0568 -0.5740 -2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3626 -0.8205 -2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1276 1.3510 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1564 0.2953 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7436 -0.6815 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8960 0.5144 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3163 -0.4122 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8002 1.2289 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4824 0.6552 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6328 0.0068 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6015 -1.3202 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4828 -2.7063 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4926 -3.0538 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2623 -2.4492 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6420 -2.7826 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1053 -2.5616 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5911 -0.6385 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4957 -0.3461 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8651 -0.3703 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6843 -4.5340 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0889 -4.4991 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7936 2.5381 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0657 2.9465 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7997 2.5961 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7996 1.3130 2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1629 1.4804 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7725 3.4106 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7479 5.7718 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7417 6.7777 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7750 5.4069 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8249 3.0490 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 22 24 1 0 + 24 25 1 0 + 25 26 1 0 + 25 27 1 0 + 24 28 1 0 + 16 29 1 0 + 12 30 1 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 36 31 1 0 + 1 37 1 0 + 1 38 1 0 + 1 39 1 0 + 3 40 1 0 + 3 41 1 0 + 4 42 1 0 + 4 43 1 0 + 5 44 1 6 + 8 45 1 0 + 8 46 1 0 + 9 47 1 0 + 12 48 1 1 + 13 49 1 0 + 16 50 1 6 + 17 51 1 0 + 20 52 1 0 + 20 53 1 0 + 21 54 1 0 + 24 55 1 0 + 25 56 1 6 + 26 57 1 0 + 27 58 1 0 + 27 59 1 0 + 27 60 1 0 + 28 61 1 0 + 28 62 1 0 + 29 63 1 0 + 29 64 1 0 + 29 65 1 0 + 30 66 1 0 + 30 67 1 0 + 32 68 1 0 + 33 69 1 0 + 34 70 1 0 + 35 71 1 0 + 36 72 1 0 +M END diff --git a/structures_3d/SFOLFBPOPJNLST-UHFFFAOYSA-N.xyz b/structures_3d/SFOLFBPOPJNLST-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2df8462085bccf973d389d7d44ca4a96c21fbdaa --- /dev/null +++ b/structures_3d/SFOLFBPOPJNLST-UHFFFAOYSA-N.xyz @@ -0,0 +1,74 @@ +72 + +C -3.755727 -3.588346 -2.735461 +S -5.563852 -3.508488 -2.609191 +C -5.733701 -2.083687 -1.484380 +C -5.370515 -0.757134 -2.152184 +C -5.424387 0.446173 -1.198063 +C -6.851487 0.713223 -0.686456 +O -7.712298 1.291618 -1.337335 +N -7.169301 0.189839 0.542973 +N -4.500109 0.317203 -0.062936 +C -3.155041 0.582395 -0.238211 +O -2.655461 0.731396 -1.352990 +C -2.292172 0.605504 1.043083 +N -0.915272 0.879682 0.630380 +C 0.180141 0.445364 1.336152 +O 0.087609 -0.148560 2.410228 +C 1.532966 0.836285 0.708901 +N 2.587249 0.015896 1.294150 +C 3.067651 -1.094684 0.634312 +O 2.731675 -1.405246 -0.508105 +C 4.047516 -1.943092 1.449329 +N 4.943372 -2.614685 0.524769 +C 6.231235 -2.141071 0.312434 +O 6.753660 -1.311317 1.046148 +C 6.880761 -2.765258 -0.949752 +C 8.343446 -2.342493 -1.218590 +O 9.217308 -2.917651 -0.234056 +C 8.569739 -0.838460 -1.317109 +N 6.807208 -4.255103 -0.845144 +C 1.812762 2.312764 0.965215 +C -2.788965 1.584556 2.124058 +C -2.792582 3.039640 1.713372 +C -1.655475 3.830867 1.925331 +C -1.637134 5.170278 1.533290 +C -2.756143 5.735951 0.927748 +C -3.897772 4.964171 0.722571 +C -3.918006 3.623405 1.114956 +H -3.473148 -4.542672 -3.190732 +H -3.297663 -3.530925 -1.744705 +H -3.373091 -2.782811 -3.369254 +H -6.781450 -2.064806 -1.163545 +H -5.125413 -2.271260 -0.593541 +H -6.056817 -0.574037 -2.988754 +H -4.362593 -0.820522 -2.579451 +H -5.127606 1.350968 -1.745245 +H -8.156361 0.295327 0.773530 +H -6.743627 -0.681537 0.837124 +H -4.896024 0.514376 0.846867 +H -2.316348 -0.412194 1.453420 +H -0.800184 1.228899 -0.320175 +H 1.482403 0.655231 -0.371372 +H 2.632831 0.006848 2.308308 +H 4.601465 -1.320211 2.156451 +H 3.482845 -2.706272 1.990287 +H 4.492556 -3.053772 -0.275053 +H 6.262266 -2.449180 -1.801334 +H 8.641999 -2.782644 -2.179648 +H 10.105334 -2.561579 -0.394803 +H 9.591051 -0.638543 -1.669871 +H 8.495691 -0.346114 -0.342379 +H 7.865134 -0.370323 -2.013478 +H 7.684262 -4.534022 -0.386197 +H 6.088926 -4.499126 -0.161252 +H 1.793603 2.538084 2.038396 +H 1.065714 2.946499 0.477599 +H 2.799737 2.596141 0.583023 +H -3.799600 1.312968 2.453358 +H -2.162882 1.480391 3.021841 +H -0.772452 3.410550 2.401596 +H -0.747854 5.771750 1.704659 +H -2.741652 6.777717 0.618611 +H -4.775042 5.406893 0.255148 +H -4.824903 3.048972 0.947735 diff --git a/structures_3d/SFZCNBIFKDRMGX-UHFFFAOYSA-N.pdb b/structures_3d/SFZCNBIFKDRMGX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..50b44995e4b2f1d419871423ddf0511700e4011f --- /dev/null +++ b/structures_3d/SFZCNBIFKDRMGX-UHFFFAOYSA-N.pdb @@ -0,0 +1,10 @@ +HETATM 1 S1 UNL 1 0.294 0.081 -0.362 1.00 0.00 S +HETATM 2 F1 UNL 1 -1.782 0.067 0.950 1.00 0.00 F +HETATM 3 F2 UNL 1 -0.692 1.874 -0.452 1.00 0.00 F +HETATM 4 F3 UNL 1 -0.919 -1.834 -0.330 1.00 0.00 F +HETATM 5 F4 UNL 1 -0.501 -0.075 -0.207 1.00 0.00 F +HETATM 6 F5 UNL 1 1.631 -0.165 -0.761 1.00 0.00 F +HETATM 7 F6 UNL 1 1.969 0.051 1.163 1.00 0.00 F +CONECT 1 2 3 4 5 +CONECT 1 6 7 +END diff --git a/structures_3d/SFZCNBIFKDRMGX-UHFFFAOYSA-N.sdf b/structures_3d/SFZCNBIFKDRMGX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4143c72ab28e386c630d5bef2f5dbfee9c83e7f8 --- /dev/null +++ b/structures_3d/SFZCNBIFKDRMGX-UHFFFAOYSA-N.sdf @@ -0,0 +1,18 @@ + + RDKit 3D + + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.2938 0.0813 -0.3623 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7821 0.0673 0.9504 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6916 1.8740 -0.4521 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9187 -1.8343 -0.3303 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5006 -0.0749 -0.2074 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6306 -0.1647 -0.7613 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9686 0.0513 1.1630 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 1 6 1 0 + 1 7 1 0 +M END diff --git a/structures_3d/SFZCNBIFKDRMGX-UHFFFAOYSA-N.xyz b/structures_3d/SFZCNBIFKDRMGX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..76f85138a3bd6dd36539b0f9e96368f5db2fffa2 --- /dev/null +++ b/structures_3d/SFZCNBIFKDRMGX-UHFFFAOYSA-N.xyz @@ -0,0 +1,9 @@ +7 + +S 0.293770 0.081344 -0.362279 +F -1.782064 0.067326 0.950426 +F -0.691626 1.873992 -0.452099 +F -0.918687 -1.834326 -0.330303 +F -0.500612 -0.074939 -0.207422 +F 1.630627 -0.164714 -0.761336 +F 1.968592 0.051317 1.163011 diff --git a/structures_3d/SGHBRHKBCLLVCI-UHFFFAOYSA-N.pdb b/structures_3d/SGHBRHKBCLLVCI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c3756112428997fbcf488c5abad7f0e7e0b915b9 --- /dev/null +++ b/structures_3d/SGHBRHKBCLLVCI-UHFFFAOYSA-N.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 UNL 1 -0.369 1.685 0.040 1.00 0.00 C +HETATM 2 C2 UNL 1 0.938 1.193 0.044 1.00 0.00 C +HETATM 3 C3 UNL 1 1.167 -0.188 0.010 1.00 0.00 C +HETATM 4 C4 UNL 1 0.086 -1.077 -0.027 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.211 -0.572 -0.031 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.445 0.799 0.002 1.00 0.00 C +HETATM 7 O1 UNL 1 -2.296 -1.397 -0.067 1.00 0.00 O +HETATM 8 C7 UNL 1 2.509 -0.693 0.014 1.00 0.00 C +HETATM 9 N1 UNL 1 3.592 -1.109 0.017 1.00 0.00 N +HETATM 10 H1 UNL 1 -0.549 2.757 0.066 1.00 0.00 H +HETATM 11 H2 UNL 1 1.772 1.892 0.073 1.00 0.00 H +HETATM 12 H3 UNL 1 0.265 -2.148 -0.054 1.00 0.00 H +HETATM 13 H4 UNL 1 -2.464 1.176 -0.001 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.996 -2.320 -0.088 1.00 0.00 H +CONECT 1 2 2 6 10 +CONECT 2 3 11 +CONECT 3 4 4 8 +CONECT 4 5 12 +CONECT 5 6 6 7 +CONECT 6 13 +CONECT 7 14 +CONECT 8 9 9 9 +END diff --git a/structures_3d/SGHBRHKBCLLVCI-UHFFFAOYSA-N.sdf b/structures_3d/SGHBRHKBCLLVCI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5472885dc7cf9143714a021ea7cb20a02676e128 --- /dev/null +++ b/structures_3d/SGHBRHKBCLLVCI-UHFFFAOYSA-N.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + -0.3687 1.6852 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9379 1.1932 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1672 -0.1879 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0861 -1.0766 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2109 -0.5718 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4446 0.7990 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2957 -1.3965 -0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5087 -0.6928 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5922 -1.1086 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5495 2.7571 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7720 1.8921 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2652 -2.1479 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4641 1.1760 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9960 -2.3204 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 3 8 1 0 + 8 9 3 0 + 6 1 1 0 + 1 10 1 0 + 2 11 1 0 + 4 12 1 0 + 6 13 1 0 + 7 14 1 0 +M END diff --git a/structures_3d/SGHBRHKBCLLVCI-UHFFFAOYSA-N.xyz b/structures_3d/SGHBRHKBCLLVCI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a03e79abb329f36d48d90f55368efbf3b953b99d --- /dev/null +++ b/structures_3d/SGHBRHKBCLLVCI-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C -0.368657 1.685230 0.039960 +C 0.937936 1.193206 0.043910 +C 1.167229 -0.187912 0.010214 +C 0.086052 -1.076573 -0.027478 +C -1.210890 -0.571779 -0.030967 +C -1.444556 0.799027 0.002402 +O -2.295682 -1.396535 -0.067007 +C 2.508729 -0.692822 0.014288 +N 3.592230 -1.108611 0.017368 +H -0.549497 2.757103 0.066080 +H 1.772017 1.892104 0.073338 +H 0.265192 -2.147946 -0.053600 +H -2.464145 1.175952 -0.000866 +H -1.995960 -2.320444 -0.087640 diff --git a/structures_3d/SGSMWIKIAMASGJ-UHFFFAOYSA-N.pdb b/structures_3d/SGSMWIKIAMASGJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c131f8353dd3637d49d84053d14d3538f78941d8 --- /dev/null +++ b/structures_3d/SGSMWIKIAMASGJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,194 @@ +HETATM 1 O1 UNL 1 -0.626 2.432 2.910 1.00 0.00 O +HETATM 2 C1 UNL 1 -0.659 3.154 1.930 1.00 0.00 C +HETATM 3 N1 UNL 1 0.186 3.033 0.815 1.00 0.00 N +HETATM 4 C2 UNL 1 0.403 1.686 0.355 1.00 0.00 C +HETATM 5 N2 UNL 1 1.714 1.437 -0.163 1.00 0.00 N +HETATM 6 C3 UNL 1 2.316 0.195 -0.008 1.00 0.00 C +HETATM 7 O2 UNL 1 1.885 -0.705 0.691 1.00 0.00 O +HETATM 8 N3 UNL 1 3.465 0.162 -0.780 1.00 0.00 N +HETATM 9 C4 UNL 1 3.510 1.294 -1.653 1.00 0.00 C +HETATM 10 C5 UNL 1 2.390 2.241 -1.141 1.00 0.00 C +HETATM 11 N4 UNL 1 1.629 2.566 -2.316 1.00 0.00 N +HETATM 12 C6 UNL 1 0.773 3.718 -2.448 1.00 0.00 C +HETATM 13 N5 UNL 1 -0.269 3.829 -1.459 1.00 0.00 N +HETATM 14 C7 UNL 1 -0.042 4.138 -0.080 1.00 0.00 C +HETATM 15 C8 UNL 1 -1.380 4.745 0.409 1.00 0.00 C +HETATM 16 N6 UNL 1 -1.546 4.197 1.716 1.00 0.00 N +HETATM 17 C9 UNL 1 -2.646 4.486 2.601 1.00 0.00 C +HETATM 18 N7 UNL 1 -3.741 3.562 2.483 1.00 0.00 N +HETATM 19 C10 UNL 1 -3.908 2.464 3.320 1.00 0.00 C +HETATM 20 O3 UNL 1 -3.296 2.253 4.352 1.00 0.00 O +HETATM 21 N8 UNL 1 -4.937 1.681 2.814 1.00 0.00 N +HETATM 22 C11 UNL 1 -5.625 2.347 1.748 1.00 0.00 C +HETATM 23 C12 UNL 1 -4.789 3.638 1.509 1.00 0.00 C +HETATM 24 N9 UNL 1 -4.405 3.553 0.134 1.00 0.00 N +HETATM 25 C13 UNL 1 -3.709 4.586 -0.579 1.00 0.00 C +HETATM 26 N10 UNL 1 -2.298 4.334 -0.613 1.00 0.00 N +HETATM 27 C14 UNL 1 -1.609 4.025 -1.785 1.00 0.00 C +HETATM 28 O4 UNL 1 -2.082 3.994 -2.907 1.00 0.00 O +HETATM 29 C15 UNL 1 -4.976 2.450 -0.486 1.00 0.00 C +HETATM 30 O5 UNL 1 -4.947 2.218 -1.681 1.00 0.00 O +HETATM 31 N11 UNL 1 -5.636 1.697 0.474 1.00 0.00 N +HETATM 32 C16 UNL 1 -6.437 0.546 0.164 1.00 0.00 C +HETATM 33 N12 UNL 1 -5.696 -0.676 0.273 1.00 0.00 N +HETATM 34 C17 UNL 1 -5.459 -1.385 1.498 1.00 0.00 C +HETATM 35 N13 UNL 1 -4.716 -0.684 2.497 1.00 0.00 N +HETATM 36 C18 UNL 1 -5.253 0.371 3.315 1.00 0.00 C +HETATM 37 C19 UNL 1 -3.464 -1.250 2.678 1.00 0.00 C +HETATM 38 O6 UNL 1 -2.677 -0.974 3.566 1.00 0.00 O +HETATM 39 N14 UNL 1 -3.271 -2.237 1.708 1.00 0.00 N +HETATM 40 C20 UNL 1 -4.527 -2.560 1.078 1.00 0.00 C +HETATM 41 N15 UNL 1 -4.557 -2.506 -0.358 1.00 0.00 N +HETATM 42 C21 UNL 1 -5.263 -1.409 -0.823 1.00 0.00 C +HETATM 43 O7 UNL 1 -5.501 -1.159 -1.991 1.00 0.00 O +HETATM 44 C22 UNL 1 -3.946 -3.474 -1.224 1.00 0.00 C +HETATM 45 N16 UNL 1 -2.586 -3.167 -1.554 1.00 0.00 N +HETATM 46 C23 UNL 1 -1.603 -2.759 -0.579 1.00 0.00 C +HETATM 47 N17 UNL 1 -1.617 -3.607 0.580 1.00 0.00 N +HETATM 48 C24 UNL 1 -2.170 -3.161 1.829 1.00 0.00 C +HETATM 49 C25 UNL 1 -0.490 -4.436 0.586 1.00 0.00 C +HETATM 50 O8 UNL 1 -0.212 -5.233 1.468 1.00 0.00 O +HETATM 51 N18 UNL 1 0.252 -4.192 -0.562 1.00 0.00 N +HETATM 52 C26 UNL 1 1.533 -4.794 -0.839 1.00 0.00 C +HETATM 53 N19 UNL 1 2.512 -3.874 -1.358 1.00 0.00 N +HETATM 54 C27 UNL 1 3.283 -3.078 -0.530 1.00 0.00 C +HETATM 55 O9 UNL 1 3.361 -3.211 0.678 1.00 0.00 O +HETATM 56 N20 UNL 1 3.946 -2.132 -1.310 1.00 0.00 N +HETATM 57 C28 UNL 1 4.469 -0.886 -0.789 1.00 0.00 C +HETATM 58 C29 UNL 1 5.205 -1.001 0.563 1.00 0.00 C +HETATM 59 C30 UNL 1 6.005 0.266 0.881 1.00 0.00 C +HETATM 60 C31 UNL 1 6.801 0.138 2.154 1.00 0.00 C +HETATM 61 C32 UNL 1 8.178 -0.117 2.115 1.00 0.00 C +HETATM 62 C33 UNL 1 8.909 -0.236 3.298 1.00 0.00 C +HETATM 63 C34 UNL 1 8.271 -0.104 4.530 1.00 0.00 C +HETATM 64 C35 UNL 1 6.901 0.141 4.580 1.00 0.00 C +HETATM 65 C36 UNL 1 6.168 0.260 3.399 1.00 0.00 C +HETATM 66 C37 UNL 1 3.711 -2.363 -2.717 1.00 0.00 C +HETATM 67 N21 UNL 1 3.045 -1.320 -3.457 1.00 0.00 N +HETATM 68 C38 UNL 1 3.629 -0.052 -3.820 1.00 0.00 C +HETATM 69 N22 UNL 1 3.131 1.030 -3.013 1.00 0.00 N +HETATM 70 C39 UNL 1 2.135 1.902 -3.433 1.00 0.00 C +HETATM 71 O10 UNL 1 1.804 2.095 -4.590 1.00 0.00 O +HETATM 72 C40 UNL 1 1.811 -1.741 -3.927 1.00 0.00 C +HETATM 73 O11 UNL 1 1.054 -1.097 -4.629 1.00 0.00 O +HETATM 74 N23 UNL 1 1.583 -3.028 -3.471 1.00 0.00 N +HETATM 75 C41 UNL 1 2.706 -3.553 -2.745 1.00 0.00 C +HETATM 76 C42 UNL 1 0.327 -3.703 -3.640 1.00 0.00 C +HETATM 77 N24 UNL 1 -0.622 -3.342 -2.629 1.00 0.00 N +HETATM 78 C43 UNL 1 -0.263 -3.051 -1.272 1.00 0.00 C +HETATM 79 C44 UNL 1 -1.981 -3.595 -2.729 1.00 0.00 C +HETATM 80 O12 UNL 1 -2.532 -4.139 -3.672 1.00 0.00 O +HETATM 81 H1 UNL 1 -0.339 1.434 -0.413 1.00 0.00 H +HETATM 82 H2 UNL 1 0.217 0.985 1.176 1.00 0.00 H +HETATM 83 H3 UNL 1 4.497 1.769 -1.631 1.00 0.00 H +HETATM 84 H4 UNL 1 2.801 3.142 -0.673 1.00 0.00 H +HETATM 85 H5 UNL 1 0.323 3.715 -3.447 1.00 0.00 H +HETATM 86 H6 UNL 1 1.401 4.615 -2.387 1.00 0.00 H +HETATM 87 H7 UNL 1 0.780 4.855 0.032 1.00 0.00 H +HETATM 88 H8 UNL 1 -1.343 5.840 0.445 1.00 0.00 H +HETATM 89 H9 UNL 1 -2.261 4.440 3.626 1.00 0.00 H +HETATM 90 H10 UNL 1 -3.006 5.505 2.421 1.00 0.00 H +HETATM 91 H11 UNL 1 -6.648 2.586 2.058 1.00 0.00 H +HETATM 92 H12 UNL 1 -5.389 4.540 1.676 1.00 0.00 H +HETATM 93 H13 UNL 1 -3.898 5.557 -0.111 1.00 0.00 H +HETATM 94 H14 UNL 1 -4.098 4.627 -1.602 1.00 0.00 H +HETATM 95 H15 UNL 1 -7.302 0.505 0.834 1.00 0.00 H +HETATM 96 H16 UNL 1 -6.813 0.649 -0.860 1.00 0.00 H +HETATM 97 H17 UNL 1 -6.409 -1.752 1.902 1.00 0.00 H +HETATM 98 H18 UNL 1 -6.341 0.266 3.386 1.00 0.00 H +HETATM 99 H19 UNL 1 -4.838 0.266 4.323 1.00 0.00 H +HETATM 100 H20 UNL 1 -4.902 -3.521 1.449 1.00 0.00 H +HETATM 101 H21 UNL 1 -4.525 -3.542 -2.153 1.00 0.00 H +HETATM 102 H22 UNL 1 -3.981 -4.459 -0.746 1.00 0.00 H +HETATM 103 H23 UNL 1 -1.720 -1.697 -0.338 1.00 0.00 H +HETATM 104 H24 UNL 1 -2.501 -4.034 2.405 1.00 0.00 H +HETATM 105 H25 UNL 1 -1.358 -2.693 2.400 1.00 0.00 H +HETATM 106 H26 UNL 1 1.919 -5.250 0.079 1.00 0.00 H +HETATM 107 H27 UNL 1 1.385 -5.598 -1.567 1.00 0.00 H +HETATM 108 H28 UNL 1 5.238 -0.584 -1.512 1.00 0.00 H +HETATM 109 H29 UNL 1 5.885 -1.863 0.532 1.00 0.00 H +HETATM 110 H30 UNL 1 4.498 -1.187 1.379 1.00 0.00 H +HETATM 111 H31 UNL 1 6.682 0.500 0.050 1.00 0.00 H +HETATM 112 H32 UNL 1 5.336 1.131 0.976 1.00 0.00 H +HETATM 113 H33 UNL 1 8.693 -0.230 1.163 1.00 0.00 H +HETATM 114 H34 UNL 1 9.977 -0.435 3.259 1.00 0.00 H +HETATM 115 H35 UNL 1 8.839 -0.200 5.451 1.00 0.00 H +HETATM 116 H36 UNL 1 6.398 0.235 5.540 1.00 0.00 H +HETATM 117 H37 UNL 1 5.096 0.439 3.456 1.00 0.00 H +HETATM 118 H38 UNL 1 4.658 -2.615 -3.208 1.00 0.00 H +HETATM 119 H39 UNL 1 4.719 -0.100 -3.733 1.00 0.00 H +HETATM 120 H40 UNL 1 3.383 0.144 -4.869 1.00 0.00 H +HETATM 121 H41 UNL 1 3.110 -4.423 -3.273 1.00 0.00 H +HETATM 122 H42 UNL 1 -0.100 -3.446 -4.616 1.00 0.00 H +HETATM 123 H43 UNL 1 0.483 -4.787 -3.623 1.00 0.00 H +HETATM 124 H44 UNL 1 0.415 -2.196 -1.195 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 16 +CONECT 3 4 14 +CONECT 4 5 81 82 +CONECT 5 6 10 +CONECT 6 7 7 8 +CONECT 8 9 57 +CONECT 9 10 69 83 +CONECT 10 11 84 +CONECT 11 12 70 +CONECT 12 13 85 86 +CONECT 13 14 27 +CONECT 14 15 87 +CONECT 15 16 26 88 +CONECT 16 17 +CONECT 17 18 89 90 +CONECT 18 19 23 +CONECT 19 20 20 21 +CONECT 21 22 36 +CONECT 22 23 31 91 +CONECT 23 24 92 +CONECT 24 25 29 +CONECT 25 26 93 94 +CONECT 26 27 +CONECT 27 28 28 +CONECT 29 30 30 31 +CONECT 31 32 +CONECT 32 33 95 96 +CONECT 33 34 42 +CONECT 34 35 40 97 +CONECT 35 36 37 +CONECT 36 98 99 +CONECT 37 38 38 39 +CONECT 39 40 48 +CONECT 40 41 100 +CONECT 41 42 44 +CONECT 42 43 43 +CONECT 44 45 101 102 +CONECT 45 46 79 +CONECT 46 47 78 103 +CONECT 47 48 49 +CONECT 48 104 105 +CONECT 49 50 50 51 +CONECT 51 52 78 +CONECT 52 53 106 107 +CONECT 53 54 75 +CONECT 54 55 55 56 +CONECT 56 57 66 +CONECT 57 58 108 +CONECT 58 59 109 110 +CONECT 59 60 111 112 +CONECT 60 61 61 65 +CONECT 61 62 113 +CONECT 62 63 63 114 +CONECT 63 64 115 +CONECT 64 65 65 116 +CONECT 65 117 +CONECT 66 67 75 118 +CONECT 67 68 72 +CONECT 68 69 119 120 +CONECT 69 70 +CONECT 70 71 71 +CONECT 72 73 73 74 +CONECT 74 75 76 +CONECT 75 121 +CONECT 76 77 122 123 +CONECT 77 78 79 +CONECT 78 124 +CONECT 79 80 80 +END diff --git a/structures_3d/SGSMWIKIAMASGJ-UHFFFAOYSA-N.sdf b/structures_3d/SGSMWIKIAMASGJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1b46181426dfcc008ac0bd5bd79bdd742e60ac09 --- /dev/null +++ b/structures_3d/SGSMWIKIAMASGJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,272 @@ + + RDKit 3D + +124143 0 0 0 0 0 0 0 0999 V2000 + -0.6260 2.4319 2.9102 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6588 3.1540 1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1864 3.0325 0.8154 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4029 1.6864 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7144 1.4371 -0.1633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3163 0.1946 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8855 -0.7054 0.6909 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4653 0.1620 -0.7797 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5104 1.2935 -1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3902 2.2410 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6294 2.5657 -2.3159 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7735 3.7178 -2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2686 3.8286 -1.4591 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0423 4.1384 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3801 4.7450 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5463 4.1968 1.7165 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6460 4.4861 2.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7406 3.5616 2.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9081 2.4636 3.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2964 2.2527 4.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9372 1.6806 2.8143 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6247 2.3471 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7886 3.6377 1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4049 3.5530 0.1336 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7087 4.5856 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2982 4.3337 -0.6134 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6091 4.0246 -1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0817 3.9936 -2.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9755 2.4501 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9473 2.2176 -1.6812 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6358 1.6970 0.4738 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4366 0.5459 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6961 -0.6763 0.2728 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4585 -1.3846 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7159 -0.6845 2.4974 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2532 0.3711 3.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4638 -1.2495 2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6769 -0.9737 3.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2714 -2.2368 1.7082 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5271 -2.5601 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5571 -2.5061 -0.3579 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2629 -1.4086 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5008 -1.1587 -1.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9464 -3.4740 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5861 -3.1668 -1.5544 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6028 -2.7588 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6173 -3.6074 0.5798 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1696 -3.1613 1.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4902 -4.4363 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2121 -5.2325 1.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2516 -4.1924 -0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5326 -4.7942 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5118 -3.8736 -1.3585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2833 -3.0776 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3608 -3.2106 0.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9461 -2.1319 -1.3102 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4693 -0.8859 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2047 -1.0013 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0052 0.2665 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8012 0.1378 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1783 -0.1171 2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9094 -0.2359 3.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2711 -0.1040 4.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9007 0.1410 4.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1678 0.2599 3.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7113 -2.3627 -2.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0451 -1.3203 -3.4566 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6291 -0.0522 -3.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1307 1.0299 -3.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1354 1.9021 -3.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8037 2.0953 -4.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8109 -1.7415 -3.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0545 -1.0967 -4.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5828 -3.0275 -3.4708 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7057 -3.5534 -2.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3268 -3.7033 -3.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6221 -3.3419 -2.6293 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2629 -3.0510 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9808 -3.5955 -2.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5324 -4.1385 -3.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3386 1.4340 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2172 0.9846 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4971 1.7687 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8006 3.1422 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3232 3.7146 -3.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4009 4.6146 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7795 4.8546 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3432 5.8398 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2606 4.4400 3.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0056 5.5045 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6482 2.5861 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3886 4.5396 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8977 5.5573 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0975 4.6272 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3020 0.5046 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8128 0.6491 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4085 -1.7518 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3410 0.2662 3.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8378 0.2665 4.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9019 -3.5207 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5251 -3.5418 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9815 -4.4593 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7204 -1.6971 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5014 -4.0337 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3578 -2.6927 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9185 -5.2503 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3847 -5.5977 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2383 -0.5844 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8853 -1.8626 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4978 -1.1869 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6818 0.5002 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3363 1.1308 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6929 -0.2295 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9773 -0.4346 3.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8395 -0.2000 5.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3982 0.2347 5.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0955 0.4387 3.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6575 -2.6152 -3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7192 -0.1003 -3.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3831 0.1439 -4.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1104 -4.4234 -3.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0996 -3.4462 -4.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4834 -4.7870 -3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4155 -2.1960 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 24 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 35 37 1 0 + 37 38 2 0 + 37 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 2 0 + 41 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 47 49 1 0 + 49 50 2 0 + 49 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 2 0 + 54 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 2 0 + 61 62 1 0 + 62 63 2 0 + 63 64 1 0 + 64 65 2 0 + 56 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 2 0 + 67 72 1 0 + 72 73 2 0 + 72 74 1 0 + 74 75 1 0 + 74 76 1 0 + 76 77 1 0 + 77 78 1 0 + 77 79 1 0 + 79 80 2 0 + 16 2 1 0 + 23 18 1 0 + 42 33 1 0 + 79 45 1 0 + 14 3 1 0 + 26 15 1 0 + 40 34 1 0 + 78 46 1 0 + 10 5 1 0 + 70 11 1 0 + 57 8 1 0 + 65 60 1 0 + 75 66 1 0 + 69 9 1 0 + 27 13 1 0 + 48 39 1 0 + 78 51 1 0 + 36 21 1 0 + 75 53 1 0 + 31 22 1 0 + 4 81 1 0 + 4 82 1 0 + 9 83 1 0 + 10 84 1 0 + 12 85 1 0 + 12 86 1 0 + 14 87 1 0 + 15 88 1 0 + 17 89 1 0 + 17 90 1 0 + 22 91 1 0 + 23 92 1 0 + 25 93 1 0 + 25 94 1 0 + 32 95 1 0 + 32 96 1 0 + 34 97 1 0 + 36 98 1 0 + 36 99 1 0 + 40100 1 0 + 44101 1 0 + 44102 1 0 + 46103 1 0 + 48104 1 0 + 48105 1 0 + 52106 1 0 + 52107 1 0 + 57108 1 0 + 58109 1 0 + 58110 1 0 + 59111 1 0 + 59112 1 0 + 61113 1 0 + 62114 1 0 + 63115 1 0 + 64116 1 0 + 65117 1 0 + 66118 1 0 + 68119 1 0 + 68120 1 0 + 75121 1 0 + 76122 1 0 + 76123 1 0 + 78124 1 0 +M END diff --git a/structures_3d/SGSMWIKIAMASGJ-UHFFFAOYSA-N.xyz b/structures_3d/SGSMWIKIAMASGJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..234f82563213eb18116eccc82ed3bdf50b034bdb --- /dev/null +++ b/structures_3d/SGSMWIKIAMASGJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,126 @@ +124 + +O -0.625954 2.431894 2.910239 +C -0.658835 3.154029 1.930143 +N 0.186441 3.032508 0.815440 +C 0.402913 1.686388 0.354593 +N 1.714418 1.437102 -0.163291 +C 2.316300 0.194631 -0.007573 +O 1.885456 -0.705427 0.690910 +N 3.465333 0.161998 -0.779731 +C 3.510400 1.293549 -1.653268 +C 2.390169 2.240971 -1.141314 +N 1.629416 2.565660 -2.315947 +C 0.773482 3.717755 -2.448126 +N -0.268563 3.828589 -1.459075 +C -0.042267 4.138390 -0.080403 +C -1.380087 4.744966 0.409370 +N -1.546321 4.196807 1.716493 +C -2.645994 4.486072 2.601183 +N -3.740574 3.561605 2.482959 +C -3.908078 2.463587 3.320228 +O -3.296426 2.252670 4.352403 +N -4.937173 1.680611 2.814290 +C -5.624659 2.347089 1.748277 +C -4.788621 3.637728 1.509148 +N -4.404930 3.552977 0.133638 +C -3.708678 4.585555 -0.579481 +N -2.298162 4.333728 -0.613421 +C -1.609110 4.024617 -1.785162 +O -2.081716 3.993594 -2.906946 +C -4.975506 2.450079 -0.486138 +O -4.947299 2.217630 -1.681209 +N -5.635764 1.697040 0.473831 +C -6.436625 0.545880 0.163971 +N -5.696087 -0.676251 0.272784 +C -5.458539 -1.384574 1.497846 +N -4.715881 -0.684488 2.497445 +C -5.253234 0.371056 3.315399 +C -3.463808 -1.249529 2.678034 +O -2.676897 -0.973664 3.565935 +N -3.271444 -2.236829 1.708229 +C -4.527115 -2.560099 1.078224 +N -4.557081 -2.506137 -0.357873 +C -5.262921 -1.408641 -0.822898 +O -5.500830 -1.158696 -1.990691 +C -3.946418 -3.474009 -1.224452 +N -2.586148 -3.166845 -1.554360 +C -1.602847 -2.758776 -0.578846 +N -1.617298 -3.607387 0.579804 +C -2.169631 -3.161307 1.829085 +C -0.490237 -4.436299 0.586293 +O -0.212107 -5.232503 1.468423 +N 0.251579 -4.192436 -0.562203 +C 1.532559 -4.794167 -0.838670 +N 2.511808 -3.873582 -1.358468 +C 3.283306 -3.077562 -0.529823 +O 3.360848 -3.210592 0.678448 +N 3.946058 -2.131855 -1.310225 +C 4.469313 -0.885860 -0.789242 +C 5.204733 -1.001336 0.562652 +C 6.005188 0.266476 0.881039 +C 6.801242 0.137792 2.154255 +C 8.178309 -0.117110 2.114551 +C 8.909429 -0.235852 3.297607 +C 8.271104 -0.103964 4.529902 +C 6.900665 0.141026 4.580403 +C 6.167787 0.259873 3.398997 +C 3.711264 -2.362722 -2.716808 +N 3.045051 -1.320325 -3.456584 +C 3.629080 -0.052162 -3.820064 +N 3.130669 1.029920 -3.012951 +C 2.135419 1.902130 -3.433087 +O 1.803720 2.095277 -4.590027 +C 1.810910 -1.741489 -3.926617 +O 1.054476 -1.096659 -4.629332 +N 1.582755 -3.027510 -3.470783 +C 2.705694 -3.553391 -2.745432 +C 0.326815 -3.703317 -3.639997 +N -0.622101 -3.341930 -2.629320 +C -0.262875 -3.051039 -1.272148 +C -1.980845 -3.595468 -2.729374 +O -2.532361 -4.138520 -3.672254 +H -0.338607 1.433991 -0.412692 +H 0.217189 0.984643 1.175683 +H 4.497146 1.768714 -1.631448 +H 2.800632 3.142235 -0.673019 +H 0.323225 3.714563 -3.446559 +H 1.400854 4.614624 -2.387194 +H 0.779549 4.854579 0.031610 +H -1.343240 5.839812 0.445421 +H -2.260616 4.439971 3.625787 +H -3.005626 5.504512 2.421093 +H -6.648164 2.586139 2.058464 +H -5.388629 4.539590 1.675843 +H -3.897702 5.557281 -0.111017 +H -4.097531 4.627152 -1.602239 +H -7.301963 0.504572 0.833833 +H -6.812845 0.649075 -0.859850 +H -6.408542 -1.751850 1.902145 +H -6.341043 0.266160 3.386482 +H -4.837847 0.266459 4.323327 +H -4.901913 -3.520713 1.448815 +H -4.525052 -3.541825 -2.152681 +H -3.981467 -4.459325 -0.745808 +H -1.720446 -1.697111 -0.338105 +H -2.501413 -4.033652 2.404863 +H -1.357758 -2.692693 2.399544 +H 1.918503 -5.250294 0.079483 +H 1.384747 -5.597674 -1.567411 +H 5.238323 -0.584350 -1.512332 +H 5.885280 -1.862573 0.531846 +H 4.497840 -1.186898 1.379306 +H 6.681834 0.500151 0.049684 +H 5.336317 1.130774 0.975919 +H 8.692929 -0.229524 1.163194 +H 9.977330 -0.434579 3.259451 +H 8.839476 -0.199977 5.450825 +H 6.398174 0.234707 5.540164 +H 5.095509 0.438665 3.456302 +H 4.657534 -2.615222 -3.207530 +H 4.719192 -0.100296 -3.732525 +H 3.383052 0.143891 -4.869338 +H 3.110399 -4.423378 -3.273230 +H -0.099606 -3.446221 -4.616357 +H 0.483438 -4.787005 -3.623383 +H 0.415475 -2.196039 -1.195221 diff --git a/structures_3d/SGTIPCSEJAOIMZ-UHFFFAOYSA-P.pdb b/structures_3d/SGTIPCSEJAOIMZ-UHFFFAOYSA-P.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c50bcd7a40f995c26f720452f254a7cfdcd46e5b --- /dev/null +++ b/structures_3d/SGTIPCSEJAOIMZ-UHFFFAOYSA-P.pdb @@ -0,0 +1,108 @@ +HETATM 1 O1 UNL 1 -5.608 -0.880 -2.025 1.00 0.00 O +HETATM 2 C1 UNL 1 -4.898 -0.219 -1.271 1.00 0.00 C +HETATM 3 N1 UNL 1 -5.427 0.708 -0.384 1.00 0.00 N +HETATM 4 C2 UNL 1 -6.863 0.961 -0.447 1.00 0.00 C +HETATM 5 C3 UNL 1 -7.669 -0.075 0.355 1.00 0.00 C +HETATM 6 N2 UNL 1 -9.170 0.078 0.151 1.00 0.00 N1+ +HETATM 7 C4 UNL 1 -9.728 1.338 0.759 1.00 0.00 C +HETATM 8 C5 UNL 1 -9.910 -1.135 0.655 1.00 0.00 C +HETATM 9 C6 UNL 1 -4.739 1.178 0.726 1.00 0.00 C +HETATM 10 O2 UNL 1 -5.312 1.709 1.673 1.00 0.00 O +HETATM 11 C7 UNL 1 -3.274 0.960 0.746 1.00 0.00 C +HETATM 12 C8 UNL 1 -2.658 0.176 -0.233 1.00 0.00 C +HETATM 13 C9 UNL 1 -3.432 -0.423 -1.230 1.00 0.00 C +HETATM 14 C10 UNL 1 -2.838 -1.219 -2.199 1.00 0.00 C +HETATM 15 C11 UNL 1 -1.459 -1.414 -2.179 1.00 0.00 C +HETATM 16 C12 UNL 1 -0.617 -0.833 -1.196 1.00 0.00 C +HETATM 17 C13 UNL 1 -1.238 -0.027 -0.204 1.00 0.00 C +HETATM 18 C14 UNL 1 -0.455 0.577 0.817 1.00 0.00 C +HETATM 19 C15 UNL 1 -1.142 1.358 1.781 1.00 0.00 C +HETATM 20 C16 UNL 1 -2.522 1.547 1.754 1.00 0.00 C +HETATM 21 C17 UNL 1 0.966 0.379 0.842 1.00 0.00 C +HETATM 22 C18 UNL 1 1.585 -0.430 -0.149 1.00 0.00 C +HETATM 23 C19 UNL 1 0.803 -1.033 -1.171 1.00 0.00 C +HETATM 24 C20 UNL 1 1.489 -1.815 -2.134 1.00 0.00 C +HETATM 25 C21 UNL 1 2.868 -2.009 -2.102 1.00 0.00 C +HETATM 26 C22 UNL 1 3.619 -1.425 -1.092 1.00 0.00 C +HETATM 27 C23 UNL 1 3.003 -0.637 -0.118 1.00 0.00 C +HETATM 28 C24 UNL 1 3.780 -0.036 0.875 1.00 0.00 C +HETATM 29 C25 UNL 1 3.190 0.766 1.841 1.00 0.00 C +HETATM 30 C26 UNL 1 1.810 0.962 1.821 1.00 0.00 C +HETATM 31 C27 UNL 1 5.246 -0.242 0.906 1.00 0.00 C +HETATM 32 O3 UNL 1 5.975 0.481 1.586 1.00 0.00 O +HETATM 33 N3 UNL 1 5.761 -1.217 0.069 1.00 0.00 N +HETATM 34 C28 UNL 1 5.081 -1.659 -1.059 1.00 0.00 C +HETATM 35 O4 UNL 1 5.655 -2.175 -2.012 1.00 0.00 O +HETATM 36 C29 UNL 1 7.185 -1.552 0.167 1.00 0.00 C +HETATM 37 C30 UNL 1 8.105 -0.533 -0.533 1.00 0.00 C +HETATM 38 N4 UNL 1 8.307 0.718 0.313 1.00 0.00 N1+ +HETATM 39 C31 UNL 1 9.387 0.568 1.347 1.00 0.00 C +HETATM 40 C32 UNL 1 8.510 1.947 -0.522 1.00 0.00 C +HETATM 41 H1 UNL 1 -7.181 0.949 -1.497 1.00 0.00 H +HETATM 42 H2 UNL 1 -7.054 1.971 -0.066 1.00 0.00 H +HETATM 43 H3 UNL 1 -7.411 -1.087 0.024 1.00 0.00 H +HETATM 44 H4 UNL 1 -7.473 -0.005 1.431 1.00 0.00 H +HETATM 45 H5 UNL 1 -9.345 0.115 -0.863 1.00 0.00 H +HETATM 46 H6 UNL 1 -9.505 1.339 1.829 1.00 0.00 H +HETATM 47 H7 UNL 1 -9.273 2.195 0.258 1.00 0.00 H +HETATM 48 H8 UNL 1 -10.808 1.349 0.584 1.00 0.00 H +HETATM 49 H9 UNL 1 -10.972 -1.001 0.433 1.00 0.00 H +HETATM 50 H10 UNL 1 -9.741 -1.223 1.732 1.00 0.00 H +HETATM 51 H11 UNL 1 -9.529 -2.010 0.123 1.00 0.00 H +HETATM 52 H12 UNL 1 -3.434 -1.690 -2.979 1.00 0.00 H +HETATM 53 H13 UNL 1 -1.059 -2.047 -2.968 1.00 0.00 H +HETATM 54 H14 UNL 1 -0.614 1.847 2.596 1.00 0.00 H +HETATM 55 H15 UNL 1 -2.995 2.158 2.521 1.00 0.00 H +HETATM 56 H16 UNL 1 0.961 -2.304 -2.950 1.00 0.00 H +HETATM 57 H17 UNL 1 3.341 -2.625 -2.867 1.00 0.00 H +HETATM 58 H18 UNL 1 3.786 1.239 2.620 1.00 0.00 H +HETATM 59 H19 UNL 1 1.410 1.597 2.609 1.00 0.00 H +HETATM 60 H20 UNL 1 7.342 -2.537 -0.290 1.00 0.00 H +HETATM 61 H21 UNL 1 7.445 -1.649 1.227 1.00 0.00 H +HETATM 62 H22 UNL 1 9.098 -0.956 -0.715 1.00 0.00 H +HETATM 63 H23 UNL 1 7.673 -0.221 -1.490 1.00 0.00 H +HETATM 64 H24 UNL 1 7.430 0.873 0.854 1.00 0.00 H +HETATM 65 H25 UNL 1 9.394 1.470 1.964 1.00 0.00 H +HETATM 66 H26 UNL 1 10.344 0.437 0.835 1.00 0.00 H +HETATM 67 H27 UNL 1 9.155 -0.301 1.967 1.00 0.00 H +HETATM 68 H28 UNL 1 8.600 2.806 0.149 1.00 0.00 H +HETATM 69 H29 UNL 1 7.633 2.071 -1.162 1.00 0.00 H +HETATM 70 H30 UNL 1 9.417 1.817 -1.117 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 13 +CONECT 3 4 9 +CONECT 4 5 41 42 +CONECT 5 6 43 44 +CONECT 6 7 8 45 +CONECT 7 46 47 48 +CONECT 8 49 50 51 +CONECT 9 10 10 11 +CONECT 11 12 12 20 +CONECT 12 13 17 +CONECT 13 14 14 +CONECT 14 15 52 +CONECT 15 16 16 53 +CONECT 16 17 23 +CONECT 17 18 18 +CONECT 18 19 21 +CONECT 19 20 20 54 +CONECT 20 55 +CONECT 21 22 30 30 +CONECT 22 23 27 27 +CONECT 23 24 24 +CONECT 24 25 56 +CONECT 25 26 26 57 +CONECT 26 27 34 +CONECT 27 28 +CONECT 28 29 29 31 +CONECT 29 30 58 +CONECT 30 59 +CONECT 31 32 32 33 +CONECT 33 34 36 +CONECT 34 35 35 +CONECT 36 37 60 61 +CONECT 37 38 62 63 +CONECT 38 39 40 64 +CONECT 39 65 66 67 +CONECT 40 68 69 70 +END diff --git a/structures_3d/SGTIPCSEJAOIMZ-UHFFFAOYSA-P.sdf b/structures_3d/SGTIPCSEJAOIMZ-UHFFFAOYSA-P.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6e345f3484e7dde398b9419c17d067ff38732d34 --- /dev/null +++ b/structures_3d/SGTIPCSEJAOIMZ-UHFFFAOYSA-P.sdf @@ -0,0 +1,152 @@ + + RDKit 3D + + 70 76 0 0 0 0 0 0 0 0999 V2000 + -5.6077 -0.8799 -2.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8985 -0.2193 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4270 0.7081 -0.3842 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8630 0.9614 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6688 -0.0747 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1696 0.0785 0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7284 1.3379 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9100 -1.1347 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7391 1.1776 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3119 1.7090 1.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2738 0.9596 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6579 0.1756 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4318 -0.4229 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8381 -1.2189 -2.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4590 -1.4139 -2.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6173 -0.8335 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2379 -0.0271 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4552 0.5770 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1416 1.3579 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5217 1.5466 1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9656 0.3795 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5847 -0.4295 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8027 -1.0326 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4890 -1.8150 -2.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8681 -2.0092 -2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6187 -1.4252 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0033 -0.6366 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7796 -0.0359 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1899 0.7663 1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8103 0.9622 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2457 -0.2420 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9748 0.4810 1.5856 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7611 -1.2171 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0811 -1.6589 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6555 -2.1752 -2.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1854 -1.5523 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1047 -0.5332 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3069 0.7184 0.3131 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3869 0.5675 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5101 1.9474 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1807 0.9487 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0544 1.9705 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4113 -1.0870 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4732 -0.0046 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3453 0.1154 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5055 1.3388 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2728 2.1947 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8077 1.3492 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9720 -1.0010 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7410 -1.2232 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5291 -2.0104 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4342 -1.6903 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0592 -2.0465 -2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6138 1.8473 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9947 2.1575 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9614 -2.3043 -2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3406 -2.6247 -2.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7856 1.2387 2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4098 1.5966 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3422 -2.5365 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4446 -1.6489 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0982 -0.9562 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6734 -0.2206 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4299 0.8728 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3943 1.4702 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3439 0.4371 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1546 -0.3010 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6002 2.8060 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6330 2.0711 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4174 1.8171 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 3 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 18 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 28 31 1 0 + 31 32 2 0 + 31 33 1 0 + 33 34 1 0 + 34 35 2 0 + 33 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 38 40 1 0 + 13 2 1 0 + 23 16 1 0 + 34 26 1 0 + 20 11 1 0 + 30 21 2 0 + 17 12 1 0 + 27 22 2 0 + 4 41 1 0 + 4 42 1 0 + 5 43 1 0 + 5 44 1 0 + 6 45 1 0 + 7 46 1 0 + 7 47 1 0 + 7 48 1 0 + 8 49 1 0 + 8 50 1 0 + 8 51 1 0 + 14 52 1 0 + 15 53 1 0 + 19 54 1 0 + 20 55 1 0 + 24 56 1 0 + 25 57 1 0 + 29 58 1 0 + 30 59 1 0 + 36 60 1 0 + 36 61 1 0 + 37 62 1 0 + 37 63 1 0 + 38 64 1 0 + 39 65 1 0 + 39 66 1 0 + 39 67 1 0 + 40 68 1 0 + 40 69 1 0 + 40 70 1 0 +M CHG 2 6 1 38 1 +M END diff --git a/structures_3d/SGTIPCSEJAOIMZ-UHFFFAOYSA-P.xyz b/structures_3d/SGTIPCSEJAOIMZ-UHFFFAOYSA-P.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bb05603e52bae49fc21aa8807f450e0292ad9332 --- /dev/null +++ b/structures_3d/SGTIPCSEJAOIMZ-UHFFFAOYSA-P.xyz @@ -0,0 +1,72 @@ +70 + +O -5.607718 -0.879895 -2.024682 +C -4.898493 -0.219348 -1.270925 +N -5.426969 0.708144 -0.384170 +C -6.863029 0.961400 -0.446939 +C -7.668804 -0.074750 0.354843 +N -9.169587 0.078464 0.151486 +C -9.728403 1.337910 0.758588 +C -9.909980 -1.134719 0.655314 +C -4.739105 1.177621 0.725809 +O -5.311877 1.708997 1.672877 +C -3.273835 0.959557 0.745897 +C -2.657894 0.175591 -0.232658 +C -3.431809 -0.422882 -1.230101 +C -2.838121 -1.218928 -2.199094 +C -1.459006 -1.413942 -2.178639 +C -0.617282 -0.833479 -1.196446 +C -1.237922 -0.027067 -0.204133 +C -0.455215 0.577026 0.817366 +C -1.141558 1.357887 1.781390 +C -2.521696 1.546646 1.753514 +C 0.965633 0.379460 0.841854 +C 1.584669 -0.429527 -0.148874 +C 0.802722 -1.032621 -1.171042 +C 1.488975 -1.815016 -2.134118 +C 2.868065 -2.009238 -2.102490 +C 3.618738 -1.425231 -1.092473 +C 3.003308 -0.636624 -0.118243 +C 3.779604 -0.035914 0.875032 +C 3.189947 0.766307 1.841020 +C 1.810263 0.962172 1.821410 +C 5.245747 -0.242003 0.906469 +O 5.974765 0.480976 1.585600 +N 5.761111 -1.217132 0.069249 +C 5.081134 -1.658856 -1.058823 +O 5.655487 -2.175215 -2.011905 +C 7.185356 -1.552251 0.167289 +C 8.104651 -0.533179 -0.532924 +N 8.306889 0.718417 0.313127 +C 9.386934 0.567531 1.347083 +C 8.510088 1.947399 -0.521638 +H -7.180735 0.948672 -1.496584 +H -7.054418 1.970543 -0.065754 +H -7.411341 -1.086998 0.023747 +H -7.473174 -0.004615 1.430639 +H -9.345292 0.115416 -0.862702 +H -9.505493 1.338759 1.828740 +H -9.272785 2.194735 0.258330 +H -10.807748 1.349154 0.584233 +H -10.972016 -1.001032 0.433161 +H -9.740991 -1.223247 1.731809 +H -9.529127 -2.010379 0.123131 +H -3.434247 -1.690325 -2.979192 +H -1.059176 -2.046541 -2.967703 +H -0.613783 1.847325 2.596408 +H -2.994700 2.157519 2.521135 +H 0.961381 -2.304346 -2.949576 +H 3.340571 -2.624667 -2.867048 +H 3.785631 1.238677 2.620168 +H 1.409813 1.596572 2.608852 +H 7.342244 -2.536510 -0.289735 +H 7.444600 -1.648870 1.227476 +H 9.098244 -0.956210 -0.715079 +H 7.673411 -0.220591 -1.490097 +H 7.429879 0.872813 0.854266 +H 9.394344 1.470170 1.963931 +H 10.343944 0.437134 0.834843 +H 9.154632 -0.301022 1.967108 +H 8.600234 2.805972 0.149073 +H 7.632958 2.071105 -1.162373 +H 9.417355 1.817099 -1.117394 diff --git a/structures_3d/SGXXNSQHWDMGGP-IZZDOVSWSA-N.pdb b/structures_3d/SGXXNSQHWDMGGP-IZZDOVSWSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2a5044c7524dc2d0f7c833b5da13ee6a98c9e366 --- /dev/null +++ b/structures_3d/SGXXNSQHWDMGGP-IZZDOVSWSA-N.pdb @@ -0,0 +1,61 @@ +HETATM 1 C1 UNL 1 5.019 -0.222 1.478 1.00 0.00 C +HETATM 2 N1 UNL 1 5.183 -0.224 0.043 1.00 0.00 N +HETATM 3 C2 UNL 1 4.262 -0.593 -0.919 1.00 0.00 C +HETATM 4 C3 UNL 1 4.590 -0.891 -2.195 1.00 0.00 C +HETATM 5 N2 UNL 1 5.943 -0.909 -2.692 1.00 0.00 N1+ +HETATM 6 O1 UNL 1 6.894 -0.781 -1.907 1.00 0.00 O +HETATM 7 O2 UNL 1 6.060 -1.082 -3.913 1.00 0.00 O1- +HETATM 8 N3 UNL 1 2.925 -0.601 -0.543 1.00 0.00 N +HETATM 9 C4 UNL 1 1.889 -1.496 -1.055 1.00 0.00 C +HETATM 10 C5 UNL 1 0.546 -1.235 -0.360 1.00 0.00 C +HETATM 11 S1 UNL 1 0.658 -1.535 1.447 1.00 0.00 S +HETATM 12 C6 UNL 1 -1.113 -1.421 1.866 1.00 0.00 C +HETATM 13 C7 UNL 1 -1.670 -0.061 1.608 1.00 0.00 C +HETATM 14 C8 UNL 1 -1.567 1.044 2.432 1.00 0.00 C +HETATM 15 S2 UNL 1 -2.349 2.390 1.722 1.00 0.00 S +HETATM 16 C9 UNL 1 -2.790 1.413 0.374 1.00 0.00 C +HETATM 17 N4 UNL 1 -2.370 0.163 0.429 1.00 0.00 N +HETATM 18 C10 UNL 1 -3.571 2.009 -0.776 1.00 0.00 C +HETATM 19 N5 UNL 1 -5.006 1.661 -0.852 1.00 0.00 N +HETATM 20 C11 UNL 1 -5.223 0.229 -1.038 1.00 0.00 C +HETATM 21 C12 UNL 1 -5.769 2.166 0.285 1.00 0.00 C +HETATM 22 H1 UNL 1 4.747 -1.219 1.839 1.00 0.00 H +HETATM 23 H2 UNL 1 4.256 0.498 1.788 1.00 0.00 H +HETATM 24 H3 UNL 1 5.961 0.066 1.955 1.00 0.00 H +HETATM 25 H4 UNL 1 6.158 -0.331 -0.258 1.00 0.00 H +HETATM 26 H5 UNL 1 3.902 -1.136 -2.987 1.00 0.00 H +HETATM 27 H6 UNL 1 2.826 -0.460 0.460 1.00 0.00 H +HETATM 28 H7 UNL 1 1.754 -1.333 -2.130 1.00 0.00 H +HETATM 29 H8 UNL 1 2.194 -2.540 -0.911 1.00 0.00 H +HETATM 30 H9 UNL 1 -0.213 -1.900 -0.784 1.00 0.00 H +HETATM 31 H10 UNL 1 0.245 -0.197 -0.528 1.00 0.00 H +HETATM 32 H11 UNL 1 -1.664 -2.179 1.298 1.00 0.00 H +HETATM 33 H12 UNL 1 -1.226 -1.672 2.926 1.00 0.00 H +HETATM 34 H13 UNL 1 -1.071 1.123 3.390 1.00 0.00 H +HETATM 35 H14 UNL 1 -3.087 1.692 -1.709 1.00 0.00 H +HETATM 36 H15 UNL 1 -3.476 3.103 -0.772 1.00 0.00 H +HETATM 37 H16 UNL 1 -4.948 -0.361 -0.157 1.00 0.00 H +HETATM 38 H17 UNL 1 -4.657 -0.144 -1.899 1.00 0.00 H +HETATM 39 H18 UNL 1 -6.280 0.033 -1.253 1.00 0.00 H +HETATM 40 H19 UNL 1 -5.621 3.245 0.404 1.00 0.00 H +HETATM 41 H20 UNL 1 -5.503 1.673 1.226 1.00 0.00 H +HETATM 42 H21 UNL 1 -6.841 2.016 0.119 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 25 +CONECT 3 4 4 8 +CONECT 4 5 26 +CONECT 5 6 6 7 +CONECT 8 9 27 +CONECT 9 10 28 29 +CONECT 10 11 30 31 +CONECT 11 12 +CONECT 12 13 32 33 +CONECT 13 14 14 17 +CONECT 14 15 34 +CONECT 15 16 +CONECT 16 17 17 18 +CONECT 18 19 35 36 +CONECT 19 20 21 +CONECT 20 37 38 39 +CONECT 21 40 41 42 +END diff --git a/structures_3d/SGXXNSQHWDMGGP-IZZDOVSWSA-N.sdf b/structures_3d/SGXXNSQHWDMGGP-IZZDOVSWSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d4fefc71d39fdf73770d3b620fb1123e4695c670 --- /dev/null +++ b/structures_3d/SGXXNSQHWDMGGP-IZZDOVSWSA-N.sdf @@ -0,0 +1,90 @@ + + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + 5.0191 -0.2224 1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1827 -0.2238 0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2622 -0.5929 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5903 -0.8915 -2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9435 -0.9092 -2.6918 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8944 -0.7807 -1.9067 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0596 -1.0822 -3.9132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9250 -0.6007 -0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8889 -1.4962 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5463 -1.2355 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6578 -1.5350 1.4469 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1130 -1.4213 1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6704 -0.0608 1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5667 1.0438 2.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3486 2.3896 1.7220 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7898 1.4131 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3703 0.1629 0.4289 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5715 2.0088 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0061 1.6615 -0.8525 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2228 0.2286 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7685 2.1660 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7467 -1.2188 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2562 0.4984 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9606 0.0663 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1579 -0.3309 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9021 -1.1363 -2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8258 -0.4600 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7543 -1.3326 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1941 -2.5398 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2133 -1.8997 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2454 -0.1967 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6637 -2.1788 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2256 -1.6720 2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0708 1.1227 3.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0871 1.6919 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4759 3.1028 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9478 -0.3612 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6567 -0.1437 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2797 0.0327 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6206 3.2448 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5028 1.6727 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8411 2.0161 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 3 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 3 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 17 13 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 2 25 1 0 + 4 26 1 0 + 8 27 1 0 + 9 28 1 0 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 12 32 1 0 + 12 33 1 0 + 14 34 1 0 + 18 35 1 0 + 18 36 1 0 + 20 37 1 0 + 20 38 1 0 + 20 39 1 0 + 21 40 1 0 + 21 41 1 0 + 21 42 1 0 +M CHG 2 5 1 7 -1 +M END diff --git a/structures_3d/SGXXNSQHWDMGGP-IZZDOVSWSA-N.xyz b/structures_3d/SGXXNSQHWDMGGP-IZZDOVSWSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3b0133d71c843e4cebc3fd550823b9abe9cd5afe --- /dev/null +++ b/structures_3d/SGXXNSQHWDMGGP-IZZDOVSWSA-N.xyz @@ -0,0 +1,44 @@ +42 + +C 5.019074 -0.222384 1.478225 +N 5.182730 -0.223794 0.042983 +C 4.262191 -0.592912 -0.919259 +C 4.590315 -0.891495 -2.195280 +N 5.943489 -0.909212 -2.691787 +O 6.894357 -0.780732 -1.906670 +O 6.059578 -1.082250 -3.913176 +N 2.924986 -0.600712 -0.543076 +C 1.888881 -1.496152 -1.055334 +C 0.546251 -1.235460 -0.359841 +S 0.657826 -1.535037 1.446916 +C -1.112976 -1.421252 1.865581 +C -1.670385 -0.060765 1.607872 +C -1.566691 1.043782 2.432440 +S -2.348574 2.389595 1.722043 +C -2.789782 1.413124 0.373832 +N -2.370346 0.162932 0.428897 +C -3.571491 2.008840 -0.775923 +N -5.006143 1.661453 -0.852485 +C -5.222819 0.228580 -1.037636 +C -5.768511 2.166018 0.284986 +H 4.746749 -1.218791 1.839211 +H 4.256248 0.498350 1.788437 +H 5.960618 0.066327 1.955486 +H 6.157879 -0.330892 -0.258135 +H 3.902057 -1.136298 -2.986544 +H 2.825808 -0.459971 0.459701 +H 1.754298 -1.332594 -2.130387 +H 2.194108 -2.539820 -0.910963 +H -0.213350 -1.899678 -0.784444 +H 0.245403 -0.196726 -0.528387 +H -1.663676 -2.178821 1.298084 +H -1.225618 -1.671993 2.925581 +H -1.070774 1.122735 3.389588 +H -3.087126 1.691868 -1.709023 +H -3.475890 3.102800 -0.772002 +H -4.947799 -0.361244 -0.156590 +H -4.656711 -0.143712 -1.898658 +H -6.279674 0.032663 -1.252618 +H -5.620610 3.244834 0.404067 +H -5.502757 1.672657 1.226363 +H -6.841142 2.016139 0.118616 diff --git a/structures_3d/SHMCAAFKAHAURK-UHFFFAOYSA-M.pdb b/structures_3d/SHMCAAFKAHAURK-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6afa6e1ec4c3995f14f44092cef70849bed22a50 --- /dev/null +++ b/structures_3d/SHMCAAFKAHAURK-UHFFFAOYSA-M.pdb @@ -0,0 +1,69 @@ +HETATM 1 C1 UNL 1 -3.892 3.131 -0.253 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.193 1.775 0.358 1.00 0.00 C +HETATM 3 N1 UNL 1 -3.250 0.735 -0.208 1.00 0.00 N1+ +HETATM 4 C3 UNL 1 -2.072 0.479 0.299 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.503 1.245 1.450 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.300 0.967 1.962 1.00 0.00 C +HETATM 7 C6 UNL 1 0.560 -0.112 1.438 1.00 0.00 C +HETATM 8 N2 UNL 1 1.689 -0.324 2.008 1.00 0.00 N +HETATM 9 C7 UNL 1 2.527 -1.400 1.428 1.00 0.00 C +HETATM 10 C8 UNL 1 2.188 -1.771 -0.042 1.00 0.00 C +HETATM 11 C9 UNL 1 2.852 -0.901 -1.107 1.00 0.00 C +HETATM 12 C10 UNL 1 3.994 -0.241 -0.814 1.00 0.00 C +HETATM 13 C11 UNL 1 4.597 -0.394 0.505 1.00 0.00 C +HETATM 14 C12 UNL 1 3.965 -0.923 1.568 1.00 0.00 C +HETATM 15 N3 UNL 1 4.539 -1.013 2.829 1.00 0.00 N +HETATM 16 N4 UNL 1 4.691 0.550 -1.700 1.00 0.00 N +HETATM 17 C13 UNL 1 2.196 -0.909 -2.463 1.00 0.00 C +HETATM 18 O1 UNL 1 0.768 -1.897 -0.265 1.00 0.00 O +HETATM 19 C14 UNL 1 0.024 -0.873 0.284 1.00 0.00 C +HETATM 20 C15 UNL 1 -1.184 -0.603 -0.225 1.00 0.00 C +HETATM 21 C16 UNL 1 -3.810 0.021 -1.421 1.00 0.00 C +HETATM 22 C17 UNL 1 -4.522 -1.247 -0.989 1.00 0.00 C +HETATM 23 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 24 H1 UNL 1 -4.009 3.115 -1.342 1.00 0.00 H +HETATM 25 H2 UNL 1 -4.580 3.883 0.147 1.00 0.00 H +HETATM 26 H3 UNL 1 -2.871 3.461 -0.035 1.00 0.00 H +HETATM 27 H4 UNL 1 -5.218 1.466 0.123 1.00 0.00 H +HETATM 28 H5 UNL 1 -4.111 1.780 1.448 1.00 0.00 H +HETATM 29 H6 UNL 1 -2.052 2.067 1.895 1.00 0.00 H +HETATM 30 H7 UNL 1 0.109 1.532 2.795 1.00 0.00 H +HETATM 31 H8 UNL 1 2.374 -2.296 2.045 1.00 0.00 H +HETATM 32 H9 UNL 1 2.583 -2.783 -0.216 1.00 0.00 H +HETATM 33 H10 UNL 1 5.616 -0.038 0.625 1.00 0.00 H +HETATM 34 H11 UNL 1 3.837 -0.866 3.556 1.00 0.00 H +HETATM 35 H12 UNL 1 5.325 -0.379 2.955 1.00 0.00 H +HETATM 36 H13 UNL 1 4.552 0.314 -2.676 1.00 0.00 H +HETATM 37 H14 UNL 1 5.683 0.630 -1.488 1.00 0.00 H +HETATM 38 H15 UNL 1 2.027 -1.941 -2.791 1.00 0.00 H +HETATM 39 H16 UNL 1 1.231 -0.394 -2.426 1.00 0.00 H +HETATM 40 H17 UNL 1 2.787 -0.423 -3.242 1.00 0.00 H +HETATM 41 H18 UNL 1 -1.509 -1.222 -1.053 1.00 0.00 H +HETATM 42 H19 UNL 1 -4.507 0.702 -1.922 1.00 0.00 H +HETATM 43 H20 UNL 1 -3.000 -0.172 -2.130 1.00 0.00 H +HETATM 44 H21 UNL 1 -3.846 -1.944 -0.482 1.00 0.00 H +HETATM 45 H22 UNL 1 -4.937 -1.759 -1.863 1.00 0.00 H +HETATM 46 H23 UNL 1 -5.348 -1.030 -0.304 1.00 0.00 H +CONECT 1 2 24 25 26 +CONECT 2 3 27 28 +CONECT 3 4 4 21 +CONECT 4 5 20 +CONECT 5 6 6 29 +CONECT 6 7 30 +CONECT 7 8 8 19 +CONECT 8 9 +CONECT 9 10 14 31 +CONECT 10 11 18 32 +CONECT 11 12 12 17 +CONECT 12 13 16 +CONECT 13 14 14 33 +CONECT 14 15 +CONECT 15 34 35 +CONECT 16 36 37 +CONECT 17 38 39 40 +CONECT 18 19 +CONECT 19 20 20 +CONECT 20 41 +CONECT 21 22 42 43 +CONECT 22 44 45 46 +END diff --git a/structures_3d/SHMCAAFKAHAURK-UHFFFAOYSA-M.sdf b/structures_3d/SHMCAAFKAHAURK-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..223eb80b776faa6450062070ab34bb34d05d51b4 --- /dev/null +++ b/structures_3d/SHMCAAFKAHAURK-UHFFFAOYSA-M.sdf @@ -0,0 +1,99 @@ + + RDKit 3D + + 46 47 0 0 0 0 0 0 0 0999 V2000 + -3.8919 3.1314 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1932 1.7755 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2501 0.7351 -0.2083 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0723 0.4788 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5027 1.2451 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3002 0.9666 1.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5598 -0.1120 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6893 -0.3240 2.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5266 -1.4001 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1877 -1.7711 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8517 -0.9006 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9944 -0.2407 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5971 -0.3943 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9652 -0.9230 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5389 -1.0132 2.8295 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6909 0.5503 -1.6999 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1959 -0.9093 -2.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7684 -1.8968 -0.2645 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0242 -0.8729 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1837 -0.6031 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8098 0.0213 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5215 -1.2475 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0091 3.1148 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5799 3.8833 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8710 3.4611 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2176 1.4657 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1114 1.7801 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0518 2.0668 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1087 1.5323 2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3744 -2.2962 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5826 -2.7826 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6164 -0.0384 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8371 -0.8660 3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3246 -0.3785 2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5521 0.3141 -2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6827 0.6303 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0268 -1.9405 -2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2314 -0.3936 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7870 -0.4233 -3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5093 -1.2220 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5069 0.7024 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0004 -0.1724 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8462 -1.9439 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9368 -1.7595 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3480 -1.0295 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 3 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 12 16 1 0 + 11 17 1 0 + 10 18 1 0 + 18 19 1 0 + 19 20 2 0 + 3 21 1 0 + 21 22 1 0 + 20 4 1 0 + 19 7 1 0 + 14 9 1 0 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 2 27 1 0 + 2 28 1 0 + 5 29 1 0 + 6 30 1 0 + 9 31 1 0 + 10 32 1 0 + 13 33 1 0 + 15 34 1 0 + 15 35 1 0 + 16 36 1 0 + 16 37 1 0 + 17 38 1 0 + 17 39 1 0 + 17 40 1 0 + 20 41 1 0 + 21 42 1 0 + 21 43 1 0 + 22 44 1 0 + 22 45 1 0 + 22 46 1 0 +M CHG 2 3 1 23 -1 +M END diff --git a/structures_3d/SHMCAAFKAHAURK-UHFFFAOYSA-M.xyz b/structures_3d/SHMCAAFKAHAURK-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..153558134de8b42f0cb91491bd1993bb75b0ff58 --- /dev/null +++ b/structures_3d/SHMCAAFKAHAURK-UHFFFAOYSA-M.xyz @@ -0,0 +1,48 @@ +46 + +C -3.891921 3.131401 -0.253044 +C -4.193183 1.775486 0.357770 +N -3.250092 0.735121 -0.208277 +C -2.072270 0.478849 0.298847 +C -1.502739 1.245144 1.449715 +C -0.300227 0.966570 1.961568 +C 0.559772 -0.111989 1.437549 +N 1.689254 -0.323974 2.008151 +C 2.526566 -1.400112 1.428159 +C 2.187716 -1.771119 -0.041667 +C 2.851668 -0.900555 -1.107279 +C 3.994410 -0.240747 -0.814142 +C 4.597088 -0.394310 0.505013 +C 3.965203 -0.923000 1.568055 +N 4.538907 -1.013170 2.829462 +N 4.690882 0.550270 -1.699916 +C 2.195937 -0.909283 -2.462847 +O 0.768414 -1.896824 -0.264520 +C 0.024152 -0.872913 0.284015 +C -1.183659 -0.603086 -0.224863 +C -3.809811 0.021299 -1.420803 +C -4.521525 -1.247466 -0.989402 +Cl 0.000000 0.000000 0.000000 +H -4.009089 3.114809 -1.342048 +H -4.579918 3.883309 0.146507 +H -2.870993 3.461092 -0.034984 +H -5.217606 1.465732 0.123094 +H -4.111372 1.780111 1.448290 +H -2.051804 2.066778 1.895303 +H 0.108712 1.532293 2.794677 +H 2.374402 -2.296250 2.044712 +H 2.582622 -2.782609 -0.215904 +H 5.616405 -0.038418 0.625437 +H 3.837114 -0.866004 3.556396 +H 5.324607 -0.378538 2.954691 +H 4.552065 0.314064 -2.676394 +H 5.682728 0.630316 -1.487740 +H 2.026818 -1.940509 -2.791361 +H 1.231406 -0.393557 -2.425625 +H 2.787023 -0.423277 -3.242254 +H -1.509323 -1.221987 -1.053109 +H -4.506867 0.702366 -1.921545 +H -3.000360 -0.172402 -2.130077 +H -3.846244 -1.943908 -0.482067 +H -4.936845 -1.759458 -1.863350 +H -5.348020 -1.029547 -0.304317 diff --git a/structures_3d/SHRBMRRMPBDXSD-UHFFFAOYSA-D.pdb b/structures_3d/SHRBMRRMPBDXSD-UHFFFAOYSA-D.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2dbba9b54c910e4b2e81124239c5ee13e7b2d11e --- /dev/null +++ b/structures_3d/SHRBMRRMPBDXSD-UHFFFAOYSA-D.pdb @@ -0,0 +1,291 @@ +HETATM 1 O1 UNL 1 -6.111 -2.739 7.311 1.00 0.00 O +HETATM 2 S1 UNL 1 -6.269 -3.411 6.020 1.00 0.00 S +HETATM 3 C1 UNL 1 -4.590 -3.654 5.429 1.00 0.00 C +HETATM 4 C2 UNL 1 -3.838 -2.344 5.171 1.00 0.00 C +HETATM 5 C3 UNL 1 -3.912 -1.887 3.710 1.00 0.00 C +HETATM 6 O2 UNL 1 -2.886 -2.554 2.954 1.00 0.00 O +HETATM 7 C4 UNL 1 -3.017 -2.541 1.586 1.00 0.00 C +HETATM 8 C5 UNL 1 -2.352 -3.550 0.871 1.00 0.00 C +HETATM 9 C6 UNL 1 -1.327 -4.475 1.526 1.00 0.00 C +HETATM 10 C7 UNL 1 0.130 -4.044 1.379 1.00 0.00 C +HETATM 11 C8 UNL 1 0.769 -4.125 0.124 1.00 0.00 C +HETATM 12 C9 UNL 1 2.113 -3.739 -0.055 1.00 0.00 C +HETATM 13 O3 UNL 1 2.809 -4.021 -1.213 1.00 0.00 O +HETATM 14 C10 UNL 1 2.533 -5.333 -1.740 1.00 0.00 C +HETATM 15 C11 UNL 1 3.768 -5.933 -2.427 1.00 0.00 C +HETATM 16 C12 UNL 1 3.447 -7.338 -2.938 1.00 0.00 C +HETATM 17 S2 UNL 1 4.826 -8.227 -3.643 1.00 0.00 S +HETATM 18 O4 UNL 1 4.239 -9.515 -4.025 1.00 0.00 O +HETATM 19 O5 UNL 1 5.797 -8.327 -2.555 1.00 0.00 O1- +HETATM 20 O6 UNL 1 5.250 -7.414 -4.779 1.00 0.00 O +HETATM 21 C13 UNL 1 2.787 -3.068 0.976 1.00 0.00 C +HETATM 22 C14 UNL 1 4.154 -2.424 0.785 1.00 0.00 C +HETATM 23 C15 UNL 1 2.171 -3.035 2.243 1.00 0.00 C +HETATM 24 C16 UNL 1 0.906 -3.616 2.467 1.00 0.00 C +HETATM 25 O7 UNL 1 0.412 -3.814 3.739 1.00 0.00 O +HETATM 26 C17 UNL 1 1.395 -4.333 4.656 1.00 0.00 C +HETATM 27 C18 UNL 1 0.762 -5.326 5.641 1.00 0.00 C +HETATM 28 C19 UNL 1 1.834 -5.901 6.569 1.00 0.00 C +HETATM 29 S3 UNL 1 1.269 -7.178 7.685 1.00 0.00 S +HETATM 30 O8 UNL 1 0.260 -6.527 8.515 1.00 0.00 O +HETATM 31 O9 UNL 1 2.482 -7.552 8.418 1.00 0.00 O1- +HETATM 32 O10 UNL 1 0.765 -8.237 6.813 1.00 0.00 O +HETATM 33 C20 UNL 1 -2.668 -3.712 -0.497 1.00 0.00 C +HETATM 34 C21 UNL 1 -3.547 -2.843 -1.168 1.00 0.00 C +HETATM 35 O11 UNL 1 -3.984 -3.039 -2.458 1.00 0.00 O +HETATM 36 C22 UNL 1 -3.768 -4.331 -3.048 1.00 0.00 C +HETATM 37 C23 UNL 1 -4.485 -4.389 -4.402 1.00 0.00 C +HETATM 38 C24 UNL 1 -5.983 -4.683 -4.279 1.00 0.00 C +HETATM 39 S4 UNL 1 -6.398 -6.407 -4.562 1.00 0.00 S +HETATM 40 O12 UNL 1 -5.609 -7.144 -3.578 1.00 0.00 O +HETATM 41 O13 UNL 1 -7.845 -6.464 -4.338 1.00 0.00 O1- +HETATM 42 O14 UNL 1 -6.015 -6.655 -5.952 1.00 0.00 O +HETATM 43 C25 UNL 1 -4.033 -1.706 -0.498 1.00 0.00 C +HETATM 44 C26 UNL 1 -4.856 -0.628 -1.199 1.00 0.00 C +HETATM 45 C27 UNL 1 -4.239 0.771 -1.199 1.00 0.00 C +HETATM 46 C28 UNL 1 -3.286 1.159 -2.155 1.00 0.00 C +HETATM 47 O15 UNL 1 -3.095 0.286 -3.192 1.00 0.00 O +HETATM 48 C29 UNL 1 -2.350 0.689 -4.341 1.00 0.00 C +HETATM 49 C30 UNL 1 -3.168 1.504 -5.349 1.00 0.00 C +HETATM 50 C31 UNL 1 -4.359 0.728 -5.914 1.00 0.00 C +HETATM 51 S5 UNL 1 -5.020 1.457 -7.418 1.00 0.00 S +HETATM 52 O16 UNL 1 -3.928 1.349 -8.386 1.00 0.00 O +HETATM 53 O17 UNL 1 -5.368 2.828 -7.050 1.00 0.00 O1- +HETATM 54 O18 UNL 1 -6.176 0.619 -7.742 1.00 0.00 O +HETATM 55 C32 UNL 1 -2.621 2.384 -1.995 1.00 0.00 C +HETATM 56 C33 UNL 1 -2.954 3.292 -0.960 1.00 0.00 C +HETATM 57 C34 UNL 1 -2.137 4.573 -0.790 1.00 0.00 C +HETATM 58 C35 UNL 1 -0.626 4.366 -0.643 1.00 0.00 C +HETATM 59 C36 UNL 1 0.222 4.594 -1.751 1.00 0.00 C +HETATM 60 C37 UNL 1 1.600 4.327 -1.695 1.00 0.00 C +HETATM 61 O19 UNL 1 2.488 4.654 -2.690 1.00 0.00 O +HETATM 62 C38 UNL 1 2.010 4.872 -4.018 1.00 0.00 C +HETATM 63 C39 UNL 1 1.868 6.359 -4.367 1.00 0.00 C +HETATM 64 C40 UNL 1 3.206 7.102 -4.369 1.00 0.00 C +HETATM 65 S6 UNL 1 3.130 8.688 -5.214 1.00 0.00 S +HETATM 66 O20 UNL 1 2.080 9.435 -4.524 1.00 0.00 O +HETATM 67 O21 UNL 1 4.470 9.253 -5.038 1.00 0.00 O1- +HETATM 68 O22 UNL 1 2.815 8.351 -6.603 1.00 0.00 O +HETATM 69 C41 UNL 1 2.143 3.752 -0.528 1.00 0.00 C +HETATM 70 C42 UNL 1 3.604 3.316 -0.435 1.00 0.00 C +HETATM 71 C43 UNL 1 3.840 1.830 -0.154 1.00 0.00 C +HETATM 72 C44 UNL 1 3.796 0.864 -1.176 1.00 0.00 C +HETATM 73 O23 UNL 1 3.690 1.355 -2.452 1.00 0.00 O +HETATM 74 C45 UNL 1 3.960 0.504 -3.566 1.00 0.00 C +HETATM 75 C46 UNL 1 5.454 0.342 -3.873 1.00 0.00 C +HETATM 76 C47 UNL 1 6.129 1.662 -4.250 1.00 0.00 C +HETATM 77 S7 UNL 1 7.697 1.428 -5.097 1.00 0.00 S +HETATM 78 O24 UNL 1 8.507 0.631 -4.178 1.00 0.00 O +HETATM 79 O25 UNL 1 7.341 0.744 -6.341 1.00 0.00 O1- +HETATM 80 O26 UNL 1 8.200 2.788 -5.300 1.00 0.00 O +HETATM 81 C48 UNL 1 3.873 -0.498 -0.839 1.00 0.00 C +HETATM 82 C49 UNL 1 4.122 -0.930 0.485 1.00 0.00 C +HETATM 83 C50 UNL 1 4.356 0.046 1.465 1.00 0.00 C +HETATM 84 O27 UNL 1 4.800 -0.369 2.704 1.00 0.00 O +HETATM 85 C51 UNL 1 5.807 0.488 3.272 1.00 0.00 C +HETATM 86 C52 UNL 1 6.699 -0.285 4.253 1.00 0.00 C +HETATM 87 C53 UNL 1 7.781 0.637 4.816 1.00 0.00 C +HETATM 88 S8 UNL 1 8.932 -0.141 5.939 1.00 0.00 S +HETATM 89 O28 UNL 1 9.840 0.950 6.305 1.00 0.00 O +HETATM 90 O29 UNL 1 8.106 -0.615 7.046 1.00 0.00 O1- +HETATM 91 O30 UNL 1 9.569 -1.192 5.149 1.00 0.00 O +HETATM 92 C54 UNL 1 4.142 1.403 1.158 1.00 0.00 C +HETATM 93 C55 UNL 1 1.310 3.616 0.606 1.00 0.00 C +HETATM 94 C56 UNL 1 -0.048 3.962 0.574 1.00 0.00 C +HETATM 95 O31 UNL 1 -0.884 3.935 1.658 1.00 0.00 O +HETATM 96 C57 UNL 1 -0.341 3.959 2.982 1.00 0.00 C +HETATM 97 C58 UNL 1 0.069 5.367 3.436 1.00 0.00 C +HETATM 98 C59 UNL 1 0.469 5.361 4.911 1.00 0.00 C +HETATM 99 S9 UNL 1 0.899 6.965 5.576 1.00 0.00 S +HETATM 100 O32 UNL 1 2.051 7.397 4.788 1.00 0.00 O +HETATM 101 O33 UNL 1 1.216 6.678 6.978 1.00 0.00 O1- +HETATM 102 O34 UNL 1 -0.304 7.776 5.403 1.00 0.00 O +HETATM 103 C60 UNL 1 -4.065 2.996 -0.149 1.00 0.00 C +HETATM 104 O35 UNL 1 -4.543 4.008 0.659 1.00 0.00 O +HETATM 105 C61 UNL 1 -5.808 3.787 1.293 1.00 0.00 C +HETATM 106 C62 UNL 1 -6.396 5.085 1.862 1.00 0.00 C +HETATM 107 C63 UNL 1 -6.928 6.023 0.775 1.00 0.00 C +HETATM 108 S10 UNL 1 -8.247 7.100 1.360 1.00 0.00 S +HETATM 109 O36 UNL 1 -7.676 7.822 2.495 1.00 0.00 O +HETATM 110 O37 UNL 1 -8.550 7.952 0.208 1.00 0.00 O1- +HETATM 111 O38 UNL 1 -9.335 6.187 1.713 1.00 0.00 O +HETATM 112 C64 UNL 1 -4.639 1.714 -0.225 1.00 0.00 C +HETATM 113 C65 UNL 1 -3.788 -1.596 0.888 1.00 0.00 C +HETATM 114 O39 UNL 1 -6.912 -2.598 4.991 1.00 0.00 O1- +HETATM 115 O40 UNL 1 -6.806 -4.769 6.132 1.00 0.00 O +HETATM 116 H1 UNL 1 -4.083 -4.223 6.216 1.00 0.00 H +HETATM 117 H2 UNL 1 -4.639 -4.279 4.532 1.00 0.00 H +HETATM 118 H3 UNL 1 -2.784 -2.495 5.435 1.00 0.00 H +HETATM 119 H4 UNL 1 -4.229 -1.550 5.817 1.00 0.00 H +HETATM 120 H5 UNL 1 -3.709 -0.810 3.673 1.00 0.00 H +HETATM 121 H6 UNL 1 -4.906 -2.086 3.296 1.00 0.00 H +HETATM 122 H7 UNL 1 -1.586 -4.623 2.581 1.00 0.00 H +HETATM 123 H8 UNL 1 -1.428 -5.478 1.089 1.00 0.00 H +HETATM 124 H9 UNL 1 0.215 -4.522 -0.721 1.00 0.00 H +HETATM 125 H10 UNL 1 2.227 -6.022 -0.941 1.00 0.00 H +HETATM 126 H11 UNL 1 1.715 -5.244 -2.464 1.00 0.00 H +HETATM 127 H12 UNL 1 4.603 -5.958 -1.717 1.00 0.00 H +HETATM 128 H13 UNL 1 4.091 -5.283 -3.249 1.00 0.00 H +HETATM 129 H14 UNL 1 2.673 -7.292 -3.712 1.00 0.00 H +HETATM 130 H15 UNL 1 3.070 -7.963 -2.119 1.00 0.00 H +HETATM 131 H16 UNL 1 4.762 -2.620 1.677 1.00 0.00 H +HETATM 132 H17 UNL 1 4.703 -2.931 -0.019 1.00 0.00 H +HETATM 133 H18 UNL 1 2.705 -2.574 3.072 1.00 0.00 H +HETATM 134 H19 UNL 1 2.201 -4.855 4.124 1.00 0.00 H +HETATM 135 H20 UNL 1 1.826 -3.488 5.206 1.00 0.00 H +HETATM 136 H21 UNL 1 0.265 -6.127 5.081 1.00 0.00 H +HETATM 137 H22 UNL 1 -0.026 -4.829 6.218 1.00 0.00 H +HETATM 138 H23 UNL 1 2.265 -5.107 7.190 1.00 0.00 H +HETATM 139 H24 UNL 1 2.644 -6.349 5.981 1.00 0.00 H +HETATM 140 H25 UNL 1 -2.215 -4.543 -1.026 1.00 0.00 H +HETATM 141 H26 UNL 1 -4.124 -5.129 -2.387 1.00 0.00 H +HETATM 142 H27 UNL 1 -2.693 -4.452 -3.229 1.00 0.00 H +HETATM 143 H28 UNL 1 -4.367 -3.416 -4.895 1.00 0.00 H +HETATM 144 H29 UNL 1 -3.999 -5.139 -5.034 1.00 0.00 H +HETATM 145 H30 UNL 1 -6.535 -4.121 -5.040 1.00 0.00 H +HETATM 146 H31 UNL 1 -6.376 -4.403 -3.296 1.00 0.00 H +HETATM 147 H32 UNL 1 -5.088 -0.909 -2.233 1.00 0.00 H +HETATM 148 H33 UNL 1 -5.838 -0.589 -0.708 1.00 0.00 H +HETATM 149 H34 UNL 1 -2.026 -0.238 -4.830 1.00 0.00 H +HETATM 150 H35 UNL 1 -1.422 1.201 -4.067 1.00 0.00 H +HETATM 151 H36 UNL 1 -3.536 2.425 -4.883 1.00 0.00 H +HETATM 152 H37 UNL 1 -2.498 1.806 -6.162 1.00 0.00 H +HETATM 153 H38 UNL 1 -4.074 -0.298 -6.173 1.00 0.00 H +HETATM 154 H39 UNL 1 -5.174 0.687 -5.185 1.00 0.00 H +HETATM 155 H40 UNL 1 -1.819 2.664 -2.668 1.00 0.00 H +HETATM 156 H41 UNL 1 -2.338 5.212 -1.659 1.00 0.00 H +HETATM 157 H42 UNL 1 -2.483 5.154 0.073 1.00 0.00 H +HETATM 158 H43 UNL 1 -0.224 5.008 -2.649 1.00 0.00 H +HETATM 159 H44 UNL 1 1.080 4.328 -4.218 1.00 0.00 H +HETATM 160 H45 UNL 1 2.752 4.423 -4.690 1.00 0.00 H +HETATM 161 H46 UNL 1 1.402 6.432 -5.356 1.00 0.00 H +HETATM 162 H47 UNL 1 1.193 6.851 -3.657 1.00 0.00 H +HETATM 163 H48 UNL 1 3.979 6.520 -4.884 1.00 0.00 H +HETATM 164 H49 UNL 1 3.542 7.294 -3.344 1.00 0.00 H +HETATM 165 H50 UNL 1 4.163 3.589 -1.338 1.00 0.00 H +HETATM 166 H51 UNL 1 4.075 3.912 0.360 1.00 0.00 H +HETATM 167 H52 UNL 1 3.463 -0.467 -3.469 1.00 0.00 H +HETATM 168 H53 UNL 1 3.480 0.978 -4.430 1.00 0.00 H +HETATM 169 H54 UNL 1 5.975 -0.089 -3.011 1.00 0.00 H +HETATM 170 H55 UNL 1 5.552 -0.377 -4.695 1.00 0.00 H +HETATM 171 H56 UNL 1 6.326 2.263 -3.356 1.00 0.00 H +HETATM 172 H57 UNL 1 5.501 2.246 -4.930 1.00 0.00 H +HETATM 173 H58 UNL 1 3.749 -1.266 -1.596 1.00 0.00 H +HETATM 174 H59 UNL 1 6.446 0.909 2.485 1.00 0.00 H +HETATM 175 H60 UNL 1 5.307 1.305 3.806 1.00 0.00 H +HETATM 176 H61 UNL 1 6.087 -0.705 5.060 1.00 0.00 H +HETATM 177 H62 UNL 1 7.150 -1.143 3.741 1.00 0.00 H +HETATM 178 H63 UNL 1 8.382 1.058 4.003 1.00 0.00 H +HETATM 179 H64 UNL 1 7.323 1.469 5.365 1.00 0.00 H +HETATM 180 H65 UNL 1 4.218 2.151 1.942 1.00 0.00 H +HETATM 181 H66 UNL 1 1.754 3.223 1.513 1.00 0.00 H +HETATM 182 H67 UNL 1 0.462 3.228 3.115 1.00 0.00 H +HETATM 183 H68 UNL 1 -1.154 3.613 3.632 1.00 0.00 H +HETATM 184 H69 UNL 1 -0.764 6.060 3.266 1.00 0.00 H +HETATM 185 H70 UNL 1 0.895 5.736 2.817 1.00 0.00 H +HETATM 186 H71 UNL 1 -0.354 4.983 5.527 1.00 0.00 H +HETATM 187 H72 UNL 1 1.338 4.712 5.067 1.00 0.00 H +HETATM 188 H73 UNL 1 -6.534 3.359 0.591 1.00 0.00 H +HETATM 189 H74 UNL 1 -5.655 3.086 2.123 1.00 0.00 H +HETATM 190 H75 UNL 1 -7.207 4.810 2.546 1.00 0.00 H +HETATM 191 H76 UNL 1 -5.639 5.615 2.453 1.00 0.00 H +HETATM 192 H77 UNL 1 -7.352 5.463 -0.064 1.00 0.00 H +HETATM 193 H78 UNL 1 -6.126 6.663 0.393 1.00 0.00 H +HETATM 194 H79 UNL 1 -5.418 1.417 0.470 1.00 0.00 H +HETATM 195 H80 UNL 1 -4.218 -0.753 1.420 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 114 115 115 +CONECT 3 4 116 117 +CONECT 4 5 118 119 +CONECT 5 6 120 121 +CONECT 6 7 +CONECT 7 8 8 113 +CONECT 8 9 33 +CONECT 9 10 122 123 +CONECT 10 11 11 24 +CONECT 11 12 124 +CONECT 12 13 21 21 +CONECT 13 14 +CONECT 14 15 125 126 +CONECT 15 16 127 128 +CONECT 16 17 129 130 +CONECT 17 18 18 19 20 +CONECT 17 20 +CONECT 21 22 23 +CONECT 22 82 131 132 +CONECT 23 24 24 133 +CONECT 24 25 +CONECT 25 26 +CONECT 26 27 134 135 +CONECT 27 28 136 137 +CONECT 28 29 138 139 +CONECT 29 30 30 31 32 +CONECT 29 32 +CONECT 33 34 34 140 +CONECT 34 35 43 +CONECT 35 36 +CONECT 36 37 141 142 +CONECT 37 38 143 144 +CONECT 38 39 145 146 +CONECT 39 40 40 41 42 +CONECT 39 42 +CONECT 43 44 113 113 +CONECT 44 45 147 148 +CONECT 45 46 112 112 +CONECT 46 47 55 55 +CONECT 47 48 +CONECT 48 49 149 150 +CONECT 49 50 151 152 +CONECT 50 51 153 154 +CONECT 51 52 52 53 54 +CONECT 51 54 +CONECT 55 56 155 +CONECT 56 57 103 103 +CONECT 57 58 156 157 +CONECT 58 59 59 94 +CONECT 59 60 158 +CONECT 60 61 69 69 +CONECT 61 62 +CONECT 62 63 159 160 +CONECT 63 64 161 162 +CONECT 64 65 163 164 +CONECT 65 66 66 67 68 +CONECT 65 68 +CONECT 69 70 93 +CONECT 70 71 165 166 +CONECT 71 72 72 92 +CONECT 72 73 81 +CONECT 73 74 +CONECT 74 75 167 168 +CONECT 75 76 169 170 +CONECT 76 77 171 172 +CONECT 77 78 78 79 80 +CONECT 77 80 +CONECT 81 82 82 173 +CONECT 82 83 +CONECT 83 84 92 92 +CONECT 84 85 +CONECT 85 86 174 175 +CONECT 86 87 176 177 +CONECT 87 88 178 179 +CONECT 88 89 89 90 91 +CONECT 88 91 +CONECT 92 180 +CONECT 93 94 94 181 +CONECT 94 95 +CONECT 95 96 +CONECT 96 97 182 183 +CONECT 97 98 184 185 +CONECT 98 99 186 187 +CONECT 99 100 100 101 102 +CONECT 99 102 +CONECT 103 104 112 +CONECT 104 105 +CONECT 105 106 188 189 +CONECT 106 107 190 191 +CONECT 107 108 192 193 +CONECT 108 109 109 110 111 +CONECT 108 111 +CONECT 112 194 +CONECT 113 195 +END diff --git a/structures_3d/SHRBMRRMPBDXSD-UHFFFAOYSA-D.sdf b/structures_3d/SHRBMRRMPBDXSD-UHFFFAOYSA-D.sdf new file mode 100644 index 0000000000000000000000000000000000000000..739f2296b2c5607bf18213cb7e611fc1fdaca728 --- /dev/null +++ b/structures_3d/SHRBMRRMPBDXSD-UHFFFAOYSA-D.sdf @@ -0,0 +1,402 @@ + + RDKit 3D + +195200 0 0 0 0 0 0 0 0999 V2000 + -6.1110 -2.7389 7.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2691 -3.4113 6.0202 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5899 -3.6535 5.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8382 -2.3443 5.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9116 -1.8865 3.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8856 -2.5541 2.9537 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0172 -2.5410 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3520 -3.5499 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3273 -4.4747 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1298 -4.0435 1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7690 -4.1250 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1126 -3.7385 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8093 -4.0209 -1.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5332 -5.3326 -1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7682 -5.9326 -2.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4467 -7.3383 -2.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8262 -8.2273 -3.6426 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2389 -9.5150 -4.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7973 -8.3270 -2.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2495 -7.4140 -4.7793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7871 -3.0683 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1539 -2.4240 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1711 -3.0346 2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9062 -3.6156 2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4125 -3.8135 3.7393 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3946 -4.3326 4.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7621 -5.3263 5.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8345 -5.9010 6.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2693 -7.1783 7.6846 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2600 -6.5269 8.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4823 -7.5519 8.4183 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7651 -8.2374 6.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6682 -3.7120 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5474 -2.8435 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9838 -3.0393 -2.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7677 -4.3307 -3.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4854 -4.3890 -4.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9829 -4.6831 -4.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3984 -6.4070 -4.5616 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6093 -7.1445 -3.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8447 -6.4643 -4.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0146 -6.6552 -5.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0325 -1.7057 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8559 -0.6279 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2386 0.7708 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2862 1.1594 -2.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0954 0.2863 -3.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3505 0.6886 -4.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1682 1.5043 -5.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3590 0.7276 -5.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0202 1.4569 -7.4178 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9282 1.3490 -8.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3683 2.8280 -7.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1763 0.6191 -7.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6208 2.3843 -1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9542 3.2921 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1367 4.5726 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6258 4.3665 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2222 4.5942 -1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6004 4.3266 -1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4884 4.6535 -2.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0097 4.8724 -4.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8683 6.3594 -4.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2065 7.1021 -4.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1299 8.6884 -5.2138 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0802 9.4354 -4.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4700 9.2533 -5.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8150 8.3513 -6.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1435 3.7524 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6045 3.3157 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8399 1.8300 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7959 0.8645 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6903 1.3546 -2.4515 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9601 0.5037 -3.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4536 0.3417 -3.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1293 1.6616 -4.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6974 1.4280 -5.0970 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5073 0.6305 -4.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3413 0.7444 -6.3414 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1999 2.7881 -5.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8726 -0.4981 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1216 -0.9299 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3563 0.0465 1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7999 -0.3693 2.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8068 0.4875 3.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6992 -0.2853 4.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7809 0.6374 4.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9323 -0.1413 5.9389 S 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8397 0.9505 6.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1061 -0.6154 7.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5689 -1.1925 5.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1420 1.4034 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3104 3.6162 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0479 3.9616 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8836 3.9354 1.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3412 3.9589 2.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0685 5.3673 3.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4690 5.3612 4.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8989 6.9652 5.5763 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0510 7.3967 4.7883 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2155 6.6784 6.9782 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3041 7.7764 5.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0648 2.9961 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5427 4.0077 0.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8079 3.7868 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3957 5.0850 1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9278 6.0234 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2466 7.0998 1.3598 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6756 7.8215 2.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5504 7.9519 0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3352 6.1870 1.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6387 1.7135 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 -1.5962 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9118 -2.5975 4.9914 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8063 -4.7694 6.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0828 -4.2230 6.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6388 -4.2790 4.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7842 -2.4954 5.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2287 -1.5504 5.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7089 -0.8098 3.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9065 -2.0859 3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5858 -4.6227 2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4284 -5.4780 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2146 -4.5222 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2272 -6.0223 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7153 -5.2442 -2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6033 -5.9581 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0913 -5.2834 -3.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6727 -7.2923 -3.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0700 -7.9630 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7624 -2.6198 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7033 -2.9314 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7046 -2.5739 3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2009 -4.8550 4.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8261 -3.4881 5.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2649 -6.1267 5.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0265 -4.8294 6.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2648 -5.1073 7.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6445 -6.3486 5.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2150 -4.5435 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1240 -5.1287 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6932 -4.4520 -3.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3672 -3.4165 -4.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9987 -5.1392 -5.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5352 -4.1212 -5.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3760 -4.4033 -3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0879 -0.9094 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8381 -0.5893 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0256 -0.2381 -4.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4222 1.2006 -4.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5362 2.4252 -4.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4979 1.8058 -6.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0740 -0.2980 -6.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1744 0.6869 -5.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8188 2.6640 -2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3381 5.2124 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4835 5.1538 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2236 5.0081 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0797 4.3276 -4.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7518 4.4232 -4.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4022 6.4322 -5.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1934 6.8507 -3.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9786 6.5204 -4.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5424 7.2941 -3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1629 3.5886 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 3.9116 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4630 -0.4667 -3.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4795 0.9781 -4.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9749 -0.0890 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5519 -0.3766 -4.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3258 2.2634 -3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5008 2.2465 -4.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7486 -1.2664 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4460 0.9086 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3075 1.3052 3.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0867 -0.7051 5.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1496 -1.1434 3.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3823 1.0584 4.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3234 1.4686 5.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2177 2.1513 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7544 3.2228 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4622 3.2275 3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1543 3.6133 3.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7638 6.0604 3.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8946 5.7363 2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3541 4.9829 5.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3379 4.7123 5.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5339 3.3593 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6552 3.0860 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2071 4.8104 2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6393 5.6146 2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3523 5.4626 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1256 6.6626 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4177 1.4170 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2184 -0.7531 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 17 20 2 0 + 12 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 29 31 1 0 + 29 32 2 0 + 8 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 2 0 + 39 41 1 0 + 39 42 2 0 + 34 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 2 0 + 51 53 1 0 + 51 54 2 0 + 46 55 2 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 2 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 2 0 + 65 67 1 0 + 65 68 2 0 + 60 69 2 0 + 69 70 1 0 + 70 71 1 0 + 71 72 2 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 77 78 2 0 + 77 79 1 0 + 77 80 2 0 + 72 81 1 0 + 81 82 2 0 + 82 83 1 0 + 83 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 1 0 + 87 88 1 0 + 88 89 2 0 + 88 90 1 0 + 88 91 2 0 + 83 92 2 0 + 69 93 1 0 + 93 94 2 0 + 94 95 1 0 + 95 96 1 0 + 96 97 1 0 + 97 98 1 0 + 98 99 1 0 + 99100 2 0 + 99101 1 0 + 99102 2 0 + 56103 2 0 +103104 1 0 +104105 1 0 +105106 1 0 +106107 1 0 +107108 1 0 +108109 2 0 +108110 1 0 +108111 2 0 +103112 1 0 + 43113 2 0 + 2114 1 0 + 2115 2 0 +113 7 1 0 + 24 10 1 0 + 82 22 1 0 +112 45 2 0 + 94 58 1 0 + 92 71 1 0 + 3116 1 0 + 3117 1 0 + 4118 1 0 + 4119 1 0 + 5120 1 0 + 5121 1 0 + 9122 1 0 + 9123 1 0 + 11124 1 0 + 14125 1 0 + 14126 1 0 + 15127 1 0 + 15128 1 0 + 16129 1 0 + 16130 1 0 + 22131 1 0 + 22132 1 0 + 23133 1 0 + 26134 1 0 + 26135 1 0 + 27136 1 0 + 27137 1 0 + 28138 1 0 + 28139 1 0 + 33140 1 0 + 36141 1 0 + 36142 1 0 + 37143 1 0 + 37144 1 0 + 38145 1 0 + 38146 1 0 + 44147 1 0 + 44148 1 0 + 48149 1 0 + 48150 1 0 + 49151 1 0 + 49152 1 0 + 50153 1 0 + 50154 1 0 + 55155 1 0 + 57156 1 0 + 57157 1 0 + 59158 1 0 + 62159 1 0 + 62160 1 0 + 63161 1 0 + 63162 1 0 + 64163 1 0 + 64164 1 0 + 70165 1 0 + 70166 1 0 + 74167 1 0 + 74168 1 0 + 75169 1 0 + 75170 1 0 + 76171 1 0 + 76172 1 0 + 81173 1 0 + 85174 1 0 + 85175 1 0 + 86176 1 0 + 86177 1 0 + 87178 1 0 + 87179 1 0 + 92180 1 0 + 93181 1 0 + 96182 1 0 + 96183 1 0 + 97184 1 0 + 97185 1 0 + 98186 1 0 + 98187 1 0 +105188 1 0 +105189 1 0 +106190 1 0 +106191 1 0 +107192 1 0 +107193 1 0 +112194 1 0 +113195 1 0 +M CHG 8 19 -1 31 -1 41 -1 53 -1 67 -1 79 -1 90 -1 101 -1 +M CHG 2 110 -1 114 -1 +M END diff --git a/structures_3d/SHRBMRRMPBDXSD-UHFFFAOYSA-D.xyz b/structures_3d/SHRBMRRMPBDXSD-UHFFFAOYSA-D.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2166e8b81eee143d91414168b08da257f8a4e7f5 --- /dev/null +++ b/structures_3d/SHRBMRRMPBDXSD-UHFFFAOYSA-D.xyz @@ -0,0 +1,197 @@ +195 + +O -6.110995 -2.738927 7.310835 +S -6.269062 -3.411323 6.020153 +C -4.589911 -3.653503 5.428832 +C -3.838189 -2.344275 5.170911 +C -3.911646 -1.886507 3.709507 +O -2.885554 -2.554051 2.953704 +C -3.017236 -2.541008 1.585954 +C -2.351973 -3.549929 0.871113 +C -1.327285 -4.474710 1.525972 +C 0.129777 -4.043516 1.379454 +C 0.769036 -4.125042 0.124434 +C 2.112581 -3.738507 -0.054897 +O 2.809294 -4.020883 -1.213029 +C 2.533234 -5.332625 -1.739699 +C 3.768181 -5.932576 -2.426739 +C 3.446695 -7.338336 -2.937626 +S 4.826201 -8.227333 -3.642608 +O 4.238922 -9.515028 -4.024848 +O 5.797296 -8.327014 -2.555275 +O 5.249539 -7.414041 -4.779320 +C 2.787144 -3.068314 0.975531 +C 4.153882 -2.423968 0.784812 +C 2.171122 -3.034614 2.242979 +C 0.906161 -3.615565 2.466579 +O 0.412471 -3.813541 3.739278 +C 1.394621 -4.332550 4.655885 +C 0.762089 -5.326344 5.641346 +C 1.834495 -5.901020 6.568887 +S 1.269291 -7.178297 7.684626 +O 0.259994 -6.526861 8.515469 +O 2.482302 -7.551902 8.418309 +O 0.765116 -8.237427 6.812754 +C -2.668187 -3.712036 -0.496924 +C -3.547394 -2.843465 -1.168396 +O -3.983802 -3.039261 -2.457712 +C -3.767678 -4.330693 -3.047729 +C -4.485418 -4.389041 -4.401513 +C -5.982891 -4.683051 -4.278632 +S -6.398368 -6.407036 -4.561610 +O -5.609259 -7.144464 -3.578047 +O -7.844743 -6.464264 -4.337521 +O -6.014598 -6.655188 -5.952282 +C -4.032548 -1.705674 -0.498492 +C -4.855945 -0.627929 -1.199041 +C -4.238550 0.770847 -1.198560 +C -3.286228 1.159432 -2.154509 +O -3.095428 0.286298 -3.192344 +C -2.350491 0.688611 -4.341042 +C -3.168170 1.504306 -5.349333 +C -4.359048 0.727556 -5.914181 +S -5.020203 1.456890 -7.417798 +O -3.928202 1.349047 -8.386313 +O -5.368334 2.827967 -7.050320 +O -6.176346 0.619125 -7.742429 +C -2.620827 2.384286 -1.994534 +C -2.954246 3.292095 -0.960417 +C -2.136704 4.572579 -0.789536 +C -0.625836 4.366492 -0.642846 +C 0.222218 4.594205 -1.750639 +C 1.600418 4.326550 -1.694750 +O 2.488421 4.653536 -2.690071 +C 2.009733 4.872403 -4.018309 +C 1.868274 6.359424 -4.366573 +C 3.206469 7.102064 -4.368634 +S 3.129898 8.688434 -5.213765 +O 2.080157 9.435432 -4.523583 +O 4.469953 9.253283 -5.038334 +O 2.815042 8.351284 -6.602831 +C 2.143467 3.752434 -0.527879 +C 3.604487 3.315741 -0.434548 +C 3.839916 1.829961 -0.153703 +C 3.795875 0.864489 -1.175845 +O 3.690341 1.354577 -2.451540 +C 3.960136 0.503671 -3.565926 +C 5.453570 0.341660 -3.873010 +C 6.129332 1.661646 -4.249788 +S 7.697437 1.428043 -5.097036 +O 8.507319 0.630530 -4.178343 +O 7.341330 0.744430 -6.341381 +O 8.199906 2.788070 -5.299861 +C 3.872600 -0.498061 -0.838551 +C 4.121633 -0.929947 0.484878 +C 4.356274 0.046482 1.464529 +O 4.799857 -0.369300 2.703980 +C 5.806820 0.487547 3.272221 +C 6.699200 -0.285333 4.253480 +C 7.780934 0.637429 4.816349 +S 8.932345 -0.141275 5.938926 +O 9.839745 0.950492 6.304870 +O 8.106102 -0.615354 7.046289 +O 9.568865 -1.192460 5.148549 +C 4.142043 1.403447 1.157929 +C 1.310380 3.616171 0.606111 +C -0.047938 3.961578 0.573712 +O -0.883611 3.935408 1.657798 +C -0.341230 3.958880 2.981961 +C 0.068541 5.367296 3.435664 +C 0.469011 5.361211 4.910677 +S 0.898904 6.965204 5.576336 +O 2.050971 7.396662 4.788347 +O 1.215535 6.678358 6.978237 +O -0.304120 7.776409 5.403349 +C -4.064840 2.996060 -0.148912 +O -4.542708 4.007663 0.659178 +C -5.807925 3.786776 1.293440 +C -6.395705 5.084984 1.861706 +C -6.927792 6.023403 0.775362 +S -8.246577 7.099843 1.359788 +O -7.675591 7.821500 2.495279 +O -8.550407 7.951887 0.208071 +O -9.335188 6.187046 1.713287 +C -4.638658 1.713528 -0.225452 +C -3.787918 -1.596156 0.888242 +O -6.911799 -2.597516 4.991375 +O -6.806315 -4.769376 6.131506 +H -4.082808 -4.223034 6.215983 +H -4.638762 -4.279020 4.531825 +H -2.784221 -2.495410 5.434920 +H -4.228721 -1.550376 5.816641 +H -3.708889 -0.809752 3.673251 +H -4.906475 -2.085948 3.295793 +H -1.585788 -4.622718 2.580808 +H -1.428404 -5.477988 1.088567 +H 0.214555 -4.522150 -0.720534 +H 2.227192 -6.022308 -0.941476 +H 1.715251 -5.244153 -2.464482 +H 4.603272 -5.958143 -1.716985 +H 4.091346 -5.283363 -3.248582 +H 2.672662 -7.292290 -3.711881 +H 3.069977 -7.962999 -2.119435 +H 4.762372 -2.619817 1.677196 +H 4.703313 -2.931435 -0.018869 +H 2.704566 -2.573881 3.071822 +H 2.200906 -4.855025 4.123593 +H 1.826117 -3.488057 5.205939 +H 0.264878 -6.126693 5.080826 +H -0.026500 -4.829411 6.218181 +H 2.264796 -5.107341 7.189719 +H 2.644467 -6.348556 5.981429 +H -2.215042 -4.543496 -1.026463 +H -4.124027 -5.128721 -2.386641 +H -2.693238 -4.452036 -3.228954 +H -4.367172 -3.416467 -4.895393 +H -3.998742 -5.139241 -5.034015 +H -6.535202 -4.121184 -5.040487 +H -6.375970 -4.403309 -3.296060 +H -5.087851 -0.909359 -2.232978 +H -5.838113 -0.589337 -0.707641 +H -2.025609 -0.238116 -4.829936 +H -1.422249 1.200607 -4.067182 +H -3.536238 2.425226 -4.883306 +H -2.497921 1.805769 -6.162461 +H -4.073963 -0.298025 -6.172934 +H -5.174412 0.686949 -5.184539 +H -1.818831 2.663994 -2.668492 +H -2.338148 5.212356 -1.659145 +H -2.483464 5.153762 0.073177 +H -0.223596 5.008051 -2.649445 +H 1.079661 4.327584 -4.217582 +H 2.751809 4.423202 -4.689677 +H 1.402236 6.432246 -5.355868 +H 1.193399 6.850741 -3.656728 +H 3.978587 6.520439 -4.883894 +H 3.542365 7.294139 -3.344417 +H 4.162950 3.588595 -1.337797 +H 4.075129 3.911606 0.359880 +H 3.462992 -0.466687 -3.468636 +H 3.479545 0.978055 -4.430478 +H 5.974891 -0.089018 -3.010751 +H 5.551924 -0.376616 -4.695025 +H 6.325836 2.263402 -3.356443 +H 5.500791 2.246454 -4.930240 +H 3.748591 -1.266353 -1.595810 +H 6.446014 0.908627 2.484540 +H 5.307450 1.305160 3.805522 +H 6.086678 -0.705134 5.059814 +H 7.149565 -1.143407 3.740875 +H 8.382310 1.058412 4.002536 +H 7.323390 1.468555 5.364704 +H 4.217712 2.151299 1.942276 +H 1.754430 3.222763 1.513393 +H 0.462183 3.227509 3.115190 +H -1.154253 3.613345 3.632372 +H -0.763846 6.060445 3.265625 +H 0.894628 5.736318 2.817432 +H -0.354093 4.982918 5.527379 +H 1.337943 4.712344 5.066863 +H -6.533850 3.359291 0.590684 +H -5.655232 3.085999 2.123170 +H -7.207083 4.810370 2.545507 +H -5.639287 5.614603 2.452501 +H -7.352266 5.462567 -0.064492 +H -6.125569 6.662586 0.392727 +H -5.417748 1.416978 0.469998 +H -4.218377 -0.753134 1.420105 diff --git a/structures_3d/SHXOKQKTZJXHHR-UHFFFAOYSA-N.pdb b/structures_3d/SHXOKQKTZJXHHR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..880a047ec3b36510025382c273a3952cbaaa3c89 --- /dev/null +++ b/structures_3d/SHXOKQKTZJXHHR-UHFFFAOYSA-N.pdb @@ -0,0 +1,69 @@ +HETATM 1 C1 UNL 1 -4.255 -0.882 4.113 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.910 -0.290 4.489 1.00 0.00 C +HETATM 3 N1 UNL 1 -1.797 -0.965 3.710 1.00 0.00 N1+ +HETATM 4 C3 UNL 1 -1.449 -0.599 2.503 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.146 0.495 1.754 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.761 0.884 0.534 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.627 0.260 -0.171 1.00 0.00 C +HETATM 8 N2 UNL 1 -0.287 0.691 -1.340 1.00 0.00 N +HETATM 9 C7 UNL 1 0.809 0.050 -1.968 1.00 0.00 C +HETATM 10 C8 UNL 1 1.475 -1.012 -1.340 1.00 0.00 C +HETATM 11 C9 UNL 1 2.552 -1.643 -1.950 1.00 0.00 C +HETATM 12 C10 UNL 1 3.027 -1.199 -3.186 1.00 0.00 C +HETATM 13 C11 UNL 1 2.338 -0.168 -3.881 1.00 0.00 C +HETATM 14 C12 UNL 1 2.705 0.262 -5.179 1.00 0.00 C +HETATM 15 C13 UNL 1 2.027 1.291 -5.836 1.00 0.00 C +HETATM 16 C14 UNL 1 0.961 1.919 -5.214 1.00 0.00 C +HETATM 17 C15 UNL 1 0.569 1.513 -3.939 1.00 0.00 C +HETATM 18 C16 UNL 1 1.232 0.471 -3.253 1.00 0.00 C +HETATM 19 N3 UNL 1 4.061 -1.962 -3.776 1.00 0.00 N +HETATM 20 O1 UNL 1 1.109 -1.489 -0.101 1.00 0.00 O +HETATM 21 C17 UNL 1 0.056 -0.851 0.531 1.00 0.00 C +HETATM 22 C18 UNL 1 -0.326 -1.244 1.752 1.00 0.00 C +HETATM 23 C19 UNL 1 -1.073 -2.048 4.487 1.00 0.00 C +HETATM 24 C20 UNL 1 -1.602 -3.418 4.106 1.00 0.00 C +HETATM 25 CL1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 CL1- +HETATM 26 H1 UNL 1 -4.458 -0.802 3.040 1.00 0.00 H +HETATM 27 H2 UNL 1 -4.318 -1.940 4.384 1.00 0.00 H +HETATM 28 H3 UNL 1 -5.055 -0.357 4.645 1.00 0.00 H +HETATM 29 H4 UNL 1 -2.720 -0.426 5.559 1.00 0.00 H +HETATM 30 H5 UNL 1 -2.865 0.787 4.305 1.00 0.00 H +HETATM 31 H6 UNL 1 -2.997 1.007 2.188 1.00 0.00 H +HETATM 32 H7 UNL 1 -2.271 1.681 -0.000 1.00 0.00 H +HETATM 33 H8 UNL 1 3.050 -2.472 -1.452 1.00 0.00 H +HETATM 34 H9 UNL 1 3.533 -0.202 -5.708 1.00 0.00 H +HETATM 35 H10 UNL 1 2.336 1.598 -6.831 1.00 0.00 H +HETATM 36 H11 UNL 1 0.429 2.723 -5.717 1.00 0.00 H +HETATM 37 H12 UNL 1 -0.277 2.018 -3.475 1.00 0.00 H +HETATM 38 H13 UNL 1 3.673 -2.761 -4.275 1.00 0.00 H +HETATM 39 H14 UNL 1 4.629 -1.418 -4.419 1.00 0.00 H +HETATM 40 H15 UNL 1 0.222 -2.071 2.191 1.00 0.00 H +HETATM 41 H16 UNL 1 -1.219 -1.868 5.557 1.00 0.00 H +HETATM 42 H17 UNL 1 0.002 -1.953 4.304 1.00 0.00 H +HETATM 43 H18 UNL 1 -1.511 -3.614 3.033 1.00 0.00 H +HETATM 44 H19 UNL 1 -2.656 -3.530 4.375 1.00 0.00 H +HETATM 45 H20 UNL 1 -1.042 -4.194 4.637 1.00 0.00 H +CONECT 1 2 26 27 28 +CONECT 2 3 29 30 +CONECT 3 4 4 23 +CONECT 4 5 22 +CONECT 5 6 6 31 +CONECT 6 7 32 +CONECT 7 8 8 21 +CONECT 8 9 +CONECT 9 10 10 18 +CONECT 10 11 20 +CONECT 11 12 12 33 +CONECT 12 13 19 +CONECT 13 14 14 18 +CONECT 14 15 34 +CONECT 15 16 16 35 +CONECT 16 17 36 +CONECT 17 18 18 37 +CONECT 19 38 39 +CONECT 20 21 +CONECT 21 22 22 +CONECT 22 40 +CONECT 23 24 41 42 +CONECT 24 43 44 45 +END diff --git a/structures_3d/SHXOKQKTZJXHHR-UHFFFAOYSA-N.sdf b/structures_3d/SHXOKQKTZJXHHR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..676180428eae840286321cf301edbd23bf64c861 --- /dev/null +++ b/structures_3d/SHXOKQKTZJXHHR-UHFFFAOYSA-N.sdf @@ -0,0 +1,98 @@ + + RDKit 3D + + 45 47 0 0 0 0 0 0 0 0999 V2000 + -4.2549 -0.8819 4.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9096 -0.2901 4.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7968 -0.9646 3.7105 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4491 -0.5994 2.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1462 0.4951 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7614 0.8838 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6269 0.2604 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2875 0.6912 -1.3398 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8089 0.0505 -1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4750 -1.0118 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5520 -1.6434 -1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0267 -1.1988 -3.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3383 -0.1677 -3.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7051 0.2616 -5.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0270 1.2905 -5.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9606 1.9194 -5.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5691 1.5126 -3.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2321 0.4711 -3.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0612 -1.9620 -3.7757 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1094 -1.4895 -0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0557 -0.8512 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3262 -1.2444 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0727 -2.0480 4.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6016 -3.4179 4.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4579 -0.8022 3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3182 -1.9398 4.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0546 -0.3568 4.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7200 -0.4255 5.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8650 0.7872 4.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9973 1.0074 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2710 1.6809 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0502 -2.4716 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5333 -0.2022 -5.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3363 1.5984 -6.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4287 2.7227 -5.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2767 2.0178 -3.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6733 -2.7615 -4.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6292 -1.4176 -4.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2215 -2.0705 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2185 -1.8683 5.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0017 -1.9530 4.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5107 -3.6144 3.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6561 -3.5303 4.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0415 -4.1942 4.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 3 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 12 19 1 0 + 10 20 1 0 + 20 21 1 0 + 21 22 2 0 + 3 23 1 0 + 23 24 1 0 + 22 4 1 0 + 21 7 1 0 + 18 9 1 0 + 18 13 1 0 + 1 26 1 0 + 1 27 1 0 + 1 28 1 0 + 2 29 1 0 + 2 30 1 0 + 5 31 1 0 + 6 32 1 0 + 11 33 1 0 + 14 34 1 0 + 15 35 1 0 + 16 36 1 0 + 17 37 1 0 + 19 38 1 0 + 19 39 1 0 + 22 40 1 0 + 23 41 1 0 + 23 42 1 0 + 24 43 1 0 + 24 44 1 0 + 24 45 1 0 +M CHG 2 3 1 25 -1 +M END diff --git a/structures_3d/SHXOKQKTZJXHHR-UHFFFAOYSA-N.xyz b/structures_3d/SHXOKQKTZJXHHR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3dbb727db8a7e4b8ca489b9b860e3ca1a0cc330f --- /dev/null +++ b/structures_3d/SHXOKQKTZJXHHR-UHFFFAOYSA-N.xyz @@ -0,0 +1,47 @@ +45 + +C -4.254862 -0.881877 4.112851 +C -2.909630 -0.290090 4.489308 +N -1.796779 -0.964627 3.710473 +C -1.449130 -0.599362 2.502729 +C -2.146207 0.495130 1.753934 +C -1.761443 0.883798 0.534171 +C -0.626912 0.260416 -0.170615 +N -0.287475 0.691213 -1.339773 +C 0.808904 0.050489 -1.967826 +C 1.475036 -1.011839 -1.340264 +C 2.552008 -1.643371 -1.950067 +C 3.026664 -1.198845 -3.186494 +C 2.338345 -0.167737 -3.881060 +C 2.705145 0.261638 -5.179223 +C 2.027035 1.290530 -5.835596 +C 0.960557 1.919448 -5.213638 +C 0.569107 1.512596 -3.939282 +C 1.232065 0.471076 -3.252930 +N 4.061155 -1.961993 -3.775709 +O 1.109398 -1.489480 -0.101112 +C 0.055688 -0.851185 0.531212 +C -0.326241 -1.244378 1.752176 +C -1.072734 -2.048010 4.487141 +C -1.601612 -3.417908 4.105864 +Cl -4.990559 0.713629 -2.431906 +H -4.457933 -0.802152 3.040368 +H -4.318236 -1.939810 4.384487 +H -5.054640 -0.356790 4.645154 +H -2.720030 -0.425501 5.559042 +H -2.865014 0.787228 4.304538 +H -2.997309 1.007449 2.188288 +H -2.270975 1.680934 -0.000449 +H 3.050224 -2.471570 -1.452471 +H 3.533317 -0.202181 -5.707811 +H 2.336348 1.598359 -6.831446 +H 0.428746 2.722689 -5.716895 +H -0.276676 2.017842 -3.475484 +H 3.673255 -2.761473 -4.274692 +H 4.629152 -1.417630 -4.418915 +H 0.221502 -2.070526 2.190888 +H -1.218549 -1.868272 5.557206 +H 0.001663 -1.953014 4.304360 +H -1.510669 -3.614384 3.033057 +H -2.656077 -3.530348 4.375082 +H -1.041516 -4.194246 4.637175 diff --git a/structures_3d/SICITCLFXRGKJW-UHFFFAOYSA-N.pdb b/structures_3d/SICITCLFXRGKJW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cd3f71fb5a28969b1e66518f82887b6524701902 --- /dev/null +++ b/structures_3d/SICITCLFXRGKJW-UHFFFAOYSA-N.pdb @@ -0,0 +1,142 @@ +HETATM 1 N1 UNL 1 8.460 0.239 3.667 1.00 0.00 N +HETATM 2 C1 UNL 1 7.832 0.037 2.366 1.00 0.00 C +HETATM 3 C2 UNL 1 7.325 1.363 1.795 1.00 0.00 C +HETATM 4 C3 UNL 1 6.608 1.142 0.463 1.00 0.00 C +HETATM 5 C4 UNL 1 6.249 2.422 -0.308 1.00 0.00 C +HETATM 6 C5 UNL 1 5.318 3.435 0.375 1.00 0.00 C +HETATM 7 C6 UNL 1 4.043 2.833 1.016 1.00 0.00 C +HETATM 8 O1 UNL 1 3.621 3.212 2.110 1.00 0.00 O +HETATM 9 N2 UNL 1 3.362 1.918 0.251 1.00 0.00 N +HETATM 10 C7 UNL 1 2.217 1.193 0.768 1.00 0.00 C +HETATM 11 C8 UNL 1 2.257 -0.248 0.225 1.00 0.00 C +HETATM 12 O2 UNL 1 2.953 -0.568 -0.736 1.00 0.00 O +HETATM 13 N3 UNL 1 1.450 -1.142 0.897 1.00 0.00 N +HETATM 14 C9 UNL 1 1.453 -2.577 0.561 1.00 0.00 C +HETATM 15 C10 UNL 1 0.366 -2.834 -0.511 1.00 0.00 C +HETATM 16 O3 UNL 1 0.425 -3.769 -1.304 1.00 0.00 O +HETATM 17 N4 UNL 1 -0.754 -2.031 -0.385 1.00 0.00 N +HETATM 18 C11 UNL 1 -1.833 -2.093 -1.381 1.00 0.00 C +HETATM 19 C12 UNL 1 -2.693 -0.831 -1.186 1.00 0.00 C +HETATM 20 O4 UNL 1 -2.838 0.016 -2.062 1.00 0.00 O +HETATM 21 N5 UNL 1 -3.269 -0.710 0.058 1.00 0.00 N +HETATM 22 C13 UNL 1 -4.152 0.409 0.412 1.00 0.00 C +HETATM 23 C14 UNL 1 -4.325 0.443 1.935 1.00 0.00 C +HETATM 24 O5 UNL 1 -5.030 1.196 2.585 1.00 0.00 O +HETATM 25 O6 UNL 1 -3.592 -0.499 2.584 1.00 0.00 O +HETATM 26 C15 UNL 1 -5.526 0.268 -0.263 1.00 0.00 C +HETATM 27 C16 UNL 1 -6.128 1.599 -0.648 1.00 0.00 C +HETATM 28 C17 UNL 1 -5.731 2.227 -1.838 1.00 0.00 C +HETATM 29 C18 UNL 1 -6.280 3.454 -2.205 1.00 0.00 C +HETATM 30 C19 UNL 1 -7.226 4.068 -1.387 1.00 0.00 C +HETATM 31 C20 UNL 1 -7.621 3.457 -0.198 1.00 0.00 C +HETATM 32 C21 UNL 1 -7.075 2.227 0.172 1.00 0.00 C +HETATM 33 C22 UNL 1 -2.672 -3.380 -1.234 1.00 0.00 C +HETATM 34 C23 UNL 1 -3.851 -3.456 -2.174 1.00 0.00 C +HETATM 35 C24 UNL 1 -3.650 -3.584 -3.554 1.00 0.00 C +HETATM 36 C25 UNL 1 -4.740 -3.641 -4.423 1.00 0.00 C +HETATM 37 C26 UNL 1 -6.038 -3.570 -3.923 1.00 0.00 C +HETATM 38 C27 UNL 1 -6.249 -3.449 -2.552 1.00 0.00 C +HETATM 39 C28 UNL 1 -5.161 -3.396 -1.678 1.00 0.00 C +HETATM 40 C29 UNL 1 1.198 -3.430 1.828 1.00 0.00 C +HETATM 41 C30 UNL 1 1.148 -4.931 1.516 1.00 0.00 C +HETATM 42 C31 UNL 1 2.283 -3.189 2.887 1.00 0.00 C +HETATM 43 C32 UNL 1 0.872 1.901 0.533 1.00 0.00 C +HETATM 44 C33 UNL 1 0.519 2.438 -0.874 1.00 0.00 C +HETATM 45 C34 UNL 1 0.659 1.412 -1.994 1.00 0.00 C +HETATM 46 C35 UNL 1 1.267 3.723 -1.239 1.00 0.00 C +HETATM 47 N6 UNL 1 6.062 4.209 1.391 1.00 0.00 N +HETATM 48 H1 UNL 1 8.904 -0.626 3.970 1.00 0.00 H +HETATM 49 H2 UNL 1 9.202 0.934 3.588 1.00 0.00 H +HETATM 50 H3 UNL 1 8.559 -0.412 1.679 1.00 0.00 H +HETATM 51 H4 UNL 1 7.003 -0.670 2.479 1.00 0.00 H +HETATM 52 H5 UNL 1 6.640 1.823 2.516 1.00 0.00 H +HETATM 53 H6 UNL 1 8.169 2.050 1.655 1.00 0.00 H +HETATM 54 H7 UNL 1 7.252 0.536 -0.189 1.00 0.00 H +HETATM 55 H8 UNL 1 5.707 0.543 0.634 1.00 0.00 H +HETATM 56 H9 UNL 1 7.181 2.927 -0.598 1.00 0.00 H +HETATM 57 H10 UNL 1 5.788 2.113 -1.255 1.00 0.00 H +HETATM 58 H11 UNL 1 4.961 4.147 -0.380 1.00 0.00 H +HETATM 59 H12 UNL 1 3.783 1.542 -0.593 1.00 0.00 H +HETATM 60 H13 UNL 1 2.354 1.098 1.854 1.00 0.00 H +HETATM 61 H14 UNL 1 1.020 -0.854 1.768 1.00 0.00 H +HETATM 62 H15 UNL 1 2.421 -2.831 0.113 1.00 0.00 H +HETATM 63 H16 UNL 1 -0.548 -1.118 0.004 1.00 0.00 H +HETATM 64 H17 UNL 1 -1.376 -2.041 -2.377 1.00 0.00 H +HETATM 65 H18 UNL 1 -3.038 -1.368 0.796 1.00 0.00 H +HETATM 66 H19 UNL 1 -3.630 1.327 0.116 1.00 0.00 H +HETATM 67 H20 UNL 1 -3.841 -0.354 3.525 1.00 0.00 H +HETATM 68 H21 UNL 1 -6.227 -0.275 0.384 1.00 0.00 H +HETATM 69 H22 UNL 1 -5.459 -0.334 -1.178 1.00 0.00 H +HETATM 70 H23 UNL 1 -4.990 1.759 -2.483 1.00 0.00 H +HETATM 71 H24 UNL 1 -5.967 3.931 -3.130 1.00 0.00 H +HETATM 72 H25 UNL 1 -7.653 5.025 -1.677 1.00 0.00 H +HETATM 73 H26 UNL 1 -8.357 3.938 0.440 1.00 0.00 H +HETATM 74 H27 UNL 1 -7.391 1.767 1.106 1.00 0.00 H +HETATM 75 H28 UNL 1 -3.020 -3.483 -0.196 1.00 0.00 H +HETATM 76 H29 UNL 1 -2.048 -4.265 -1.409 1.00 0.00 H +HETATM 77 H30 UNL 1 -2.643 -3.643 -3.964 1.00 0.00 H +HETATM 78 H31 UNL 1 -4.574 -3.739 -5.493 1.00 0.00 H +HETATM 79 H32 UNL 1 -6.886 -3.610 -4.603 1.00 0.00 H +HETATM 80 H33 UNL 1 -7.262 -3.394 -2.162 1.00 0.00 H +HETATM 81 H34 UNL 1 -5.347 -3.306 -0.611 1.00 0.00 H +HETATM 82 H35 UNL 1 0.232 -3.147 2.267 1.00 0.00 H +HETATM 83 H36 UNL 1 2.053 -5.258 0.991 1.00 0.00 H +HETATM 84 H37 UNL 1 1.061 -5.519 2.437 1.00 0.00 H +HETATM 85 H38 UNL 1 0.283 -5.182 0.895 1.00 0.00 H +HETATM 86 H39 UNL 1 2.309 -2.143 3.209 1.00 0.00 H +HETATM 87 H40 UNL 1 2.090 -3.794 3.779 1.00 0.00 H +HETATM 88 H41 UNL 1 3.275 -3.456 2.507 1.00 0.00 H +HETATM 89 H42 UNL 1 0.811 2.748 1.232 1.00 0.00 H +HETATM 90 H43 UNL 1 0.065 1.219 0.834 1.00 0.00 H +HETATM 91 H44 UNL 1 -0.544 2.713 -0.826 1.00 0.00 H +HETATM 92 H45 UNL 1 0.151 0.478 -1.740 1.00 0.00 H +HETATM 93 H46 UNL 1 0.203 1.790 -2.916 1.00 0.00 H +HETATM 94 H47 UNL 1 1.705 1.193 -2.218 1.00 0.00 H +HETATM 95 H48 UNL 1 2.320 3.541 -1.463 1.00 0.00 H +HETATM 96 H49 UNL 1 0.824 4.176 -2.133 1.00 0.00 H +HETATM 97 H50 UNL 1 1.204 4.458 -0.432 1.00 0.00 H +HETATM 98 H51 UNL 1 5.401 4.443 2.141 1.00 0.00 H +HETATM 99 H52 UNL 1 6.357 5.097 0.991 1.00 0.00 H +CONECT 1 2 48 49 +CONECT 2 3 50 51 +CONECT 3 4 52 53 +CONECT 4 5 54 55 +CONECT 5 6 56 57 +CONECT 6 7 47 58 +CONECT 7 8 8 9 +CONECT 9 10 59 +CONECT 10 11 43 60 +CONECT 11 12 12 13 +CONECT 13 14 61 +CONECT 14 15 40 62 +CONECT 15 16 16 17 +CONECT 17 18 63 +CONECT 18 19 33 64 +CONECT 19 20 20 21 +CONECT 21 22 65 +CONECT 22 23 26 66 +CONECT 23 24 24 25 +CONECT 25 67 +CONECT 26 27 68 69 +CONECT 27 28 28 32 +CONECT 28 29 70 +CONECT 29 30 30 71 +CONECT 30 31 72 +CONECT 31 32 32 73 +CONECT 32 74 +CONECT 33 34 75 76 +CONECT 34 35 35 39 +CONECT 35 36 77 +CONECT 36 37 37 78 +CONECT 37 38 79 +CONECT 38 39 39 80 +CONECT 39 81 +CONECT 40 41 42 82 +CONECT 41 83 84 85 +CONECT 42 86 87 88 +CONECT 43 44 89 90 +CONECT 44 45 46 91 +CONECT 45 92 93 94 +CONECT 46 95 96 97 +CONECT 47 98 99 +END diff --git a/structures_3d/SICITCLFXRGKJW-UHFFFAOYSA-N.sdf b/structures_3d/SICITCLFXRGKJW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..40faff6b5e4cc90f0d878e6ae26646cb41759ced --- /dev/null +++ b/structures_3d/SICITCLFXRGKJW-UHFFFAOYSA-N.sdf @@ -0,0 +1,204 @@ + + RDKit 3D + + 99100 0 0 0 0 0 0 0 0999 V2000 + 8.4598 0.2395 3.6671 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8321 0.0366 2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3249 1.3627 1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6080 1.1420 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2492 2.4217 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3185 3.4351 0.3750 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0429 2.8328 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6211 3.2116 2.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3623 1.9178 0.2511 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2168 1.1931 0.7680 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2572 -0.2479 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9532 -0.5677 -0.7355 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4499 -1.1421 0.8973 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4529 -2.5774 0.5607 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3663 -2.8342 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4251 -3.7694 -1.3043 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7540 -2.0307 -0.3852 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8334 -2.0934 -1.3807 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6929 -0.8311 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8377 0.0159 -2.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2690 -0.7097 0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1518 0.4090 0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.3247 0.4432 1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0296 1.1958 2.5854 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5920 -0.4994 2.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5265 0.2685 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1279 1.5993 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7314 2.2269 -1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2803 3.4544 -2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2258 4.0682 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6209 3.4566 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0745 2.2268 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6720 -3.3798 -1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8509 -3.4555 -2.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6503 -3.5842 -3.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7403 -3.6410 -4.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0384 -3.5704 -3.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2494 -3.4490 -2.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1613 -3.3963 -1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1985 -3.4305 1.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1479 -4.9314 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2827 -3.1892 2.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8715 1.9013 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5190 2.4379 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6589 1.4124 -1.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2670 3.7227 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0617 4.2088 1.3906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9039 -0.6263 3.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2015 0.9337 3.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5593 -0.4120 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0030 -0.6697 2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6403 1.8232 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1687 2.0498 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2518 0.5356 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7070 0.5426 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1811 2.9267 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7881 2.1127 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9610 4.1470 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7827 1.5418 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3538 1.0980 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0202 -0.8538 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4214 -2.8309 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5476 -1.1181 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3765 -2.0407 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0381 -1.3682 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6300 1.3266 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8407 -0.3536 3.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2267 -0.2751 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4591 -0.3339 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9899 1.7592 -2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9672 3.9310 -3.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6531 5.0251 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3574 3.9377 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3913 1.7672 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0197 -3.4834 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0480 -4.2655 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6426 -3.6435 -3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5743 -3.7393 -5.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8856 -3.6098 -4.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2620 -3.3943 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3466 -3.3056 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2323 -3.1475 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0526 -5.2581 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0608 -5.5187 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2828 -5.1824 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3089 -2.1430 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0896 -3.7943 3.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2749 -3.4561 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8111 2.7475 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0649 1.2190 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5440 2.7128 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1511 0.4783 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2033 1.7904 -2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7045 1.1927 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3204 3.5415 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8243 4.1756 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2041 4.4583 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4011 4.4425 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3570 5.0971 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 22 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 18 33 1 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 2 0 + 14 40 1 0 + 40 41 1 0 + 40 42 1 0 + 10 43 1 0 + 43 44 1 0 + 44 45 1 0 + 44 46 1 0 + 6 47 1 0 + 32 27 1 0 + 39 34 1 0 + 1 48 1 0 + 1 49 1 0 + 2 50 1 0 + 2 51 1 0 + 3 52 1 0 + 3 53 1 0 + 4 54 1 0 + 4 55 1 0 + 5 56 1 0 + 5 57 1 0 + 6 58 1 6 + 9 59 1 0 + 10 60 1 1 + 13 61 1 0 + 14 62 1 6 + 17 63 1 0 + 18 64 1 6 + 21 65 1 0 + 22 66 1 6 + 25 67 1 0 + 26 68 1 0 + 26 69 1 0 + 28 70 1 0 + 29 71 1 0 + 30 72 1 0 + 31 73 1 0 + 32 74 1 0 + 33 75 1 0 + 33 76 1 0 + 35 77 1 0 + 36 78 1 0 + 37 79 1 0 + 38 80 1 0 + 39 81 1 0 + 40 82 1 0 + 41 83 1 0 + 41 84 1 0 + 41 85 1 0 + 42 86 1 0 + 42 87 1 0 + 42 88 1 0 + 43 89 1 0 + 43 90 1 0 + 44 91 1 0 + 45 92 1 0 + 45 93 1 0 + 45 94 1 0 + 46 95 1 0 + 46 96 1 0 + 46 97 1 0 + 47 98 1 0 + 47 99 1 0 +M END diff --git a/structures_3d/SICITCLFXRGKJW-UHFFFAOYSA-N.xyz b/structures_3d/SICITCLFXRGKJW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a6ba3902993b5e1b7da48c573b0f1d2eb5a8f5d1 --- /dev/null +++ b/structures_3d/SICITCLFXRGKJW-UHFFFAOYSA-N.xyz @@ -0,0 +1,101 @@ +99 + +N 8.459780 0.239497 3.667118 +C 7.832085 0.036644 2.365634 +C 7.324853 1.362661 1.795058 +C 6.607954 1.142034 0.462536 +C 6.249184 2.421717 -0.307516 +C 5.318473 3.435077 0.375025 +C 4.042948 2.832797 1.016197 +O 3.621122 3.211583 2.109689 +N 3.362342 1.917755 0.251146 +C 2.216758 1.193055 0.767978 +C 2.257152 -0.247922 0.224731 +O 2.953227 -0.567732 -0.735525 +N 1.449933 -1.142084 0.897301 +C 1.452904 -2.577444 0.560672 +C 0.366273 -2.834150 -0.511330 +O 0.425061 -3.769390 -1.304285 +N -0.754026 -2.030684 -0.385239 +C -1.833424 -2.093365 -1.380651 +C -2.692859 -0.831085 -1.186203 +O -2.837666 0.015892 -2.062457 +N -3.269029 -0.709743 0.058481 +C -4.151760 0.408993 0.411789 +C -4.324659 0.443167 1.934836 +O -5.029612 1.195786 2.585435 +O -3.591977 -0.499416 2.583698 +C -5.526481 0.268478 -0.262905 +C -6.127862 1.599350 -0.647558 +C -5.731427 2.226902 -1.837682 +C -6.280298 3.454401 -2.205191 +C -7.225761 4.068220 -1.386849 +C -7.620878 3.456625 -0.198160 +C -7.074524 2.226813 0.172108 +C -2.671999 -3.379840 -1.233940 +C -3.850859 -3.455536 -2.174070 +C -3.650295 -3.584189 -3.554455 +C -4.740297 -3.641005 -4.423323 +C -6.038375 -3.570382 -3.923195 +C -6.249378 -3.448986 -2.551908 +C -5.161287 -3.396295 -1.678497 +C 1.198498 -3.430497 1.827612 +C 1.147936 -4.931419 1.515587 +C 2.282690 -3.189187 2.887399 +C 0.871537 1.901252 0.532712 +C 0.518970 2.437937 -0.874299 +C 0.658926 1.412381 -1.994123 +C 1.267043 3.722744 -1.238892 +N 6.061694 4.208755 1.390626 +H 8.903946 -0.626257 3.969513 +H 9.201511 0.933703 3.587638 +H 8.559345 -0.411984 1.679398 +H 7.003029 -0.669699 2.479376 +H 6.640318 1.823231 2.515733 +H 8.168737 2.049762 1.655172 +H 7.251823 0.535566 -0.188612 +H 5.707027 0.542624 0.633767 +H 7.181122 2.926695 -0.597705 +H 5.788127 2.112678 -1.255481 +H 4.961001 4.147003 -0.379992 +H 3.782711 1.541791 -0.592834 +H 2.353779 1.098007 1.854338 +H 1.020197 -0.853809 1.768110 +H 2.421378 -2.830920 0.113261 +H -0.547647 -1.118085 0.003648 +H -1.376467 -2.040733 -2.377041 +H -3.038103 -1.368160 0.795920 +H -3.630025 1.326646 0.116176 +H -3.840736 -0.353595 3.524823 +H -6.226746 -0.275077 0.383644 +H -5.459134 -0.333902 -1.177603 +H -4.989916 1.759166 -2.483189 +H -5.967195 3.930987 -3.130166 +H -7.653073 5.025133 -1.676541 +H -8.357424 3.937735 0.440172 +H -7.391312 1.767151 1.105794 +H -3.019746 -3.483393 -0.196314 +H -2.047973 -4.265481 -1.408749 +H -2.642570 -3.643492 -3.963546 +H -4.574259 -3.739297 -5.493098 +H -6.885558 -3.609774 -4.603405 +H -7.262046 -3.394317 -2.161857 +H -5.346575 -3.305628 -0.610872 +H 0.232273 -3.147492 2.266531 +H 2.052636 -5.258144 0.991052 +H 1.060826 -5.518741 2.436720 +H 0.282825 -5.182413 0.895117 +H 2.308863 -2.142959 3.208682 +H 2.089644 -3.794296 3.779184 +H 3.274852 -3.456135 2.506980 +H 0.811134 2.747507 1.231722 +H 0.064904 1.219000 0.834409 +H -0.543958 2.712783 -0.825511 +H 0.151094 0.478328 -1.739535 +H 0.203274 1.790396 -2.916214 +H 1.704513 1.192697 -2.218274 +H 2.320418 3.541495 -1.463034 +H 0.824281 4.175558 -2.132813 +H 1.204091 4.458349 -0.432427 +H 5.401135 4.442504 2.141304 +H 6.357041 5.097127 0.991080 diff --git a/structures_3d/SIKJAQJRHWYJAI-UHFFFAOYSA-N.pdb b/structures_3d/SIKJAQJRHWYJAI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..146424b36bc1af534ed5db64b9fe17793647541d --- /dev/null +++ b/structures_3d/SIKJAQJRHWYJAI-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 -2.098 -0.703 -0.076 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.095 0.685 0.043 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.895 1.400 0.114 1.00 0.00 C +HETATM 4 C4 UNL 1 0.298 0.670 0.060 1.00 0.00 C +HETATM 5 C5 UNL 1 0.325 -0.720 -0.060 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.896 -1.418 -0.129 1.00 0.00 C +HETATM 7 C7 UNL 1 1.692 -1.112 -0.083 1.00 0.00 C +HETATM 8 C8 UNL 1 2.457 0.028 0.021 1.00 0.00 C +HETATM 9 N1 UNL 1 1.606 1.097 0.107 1.00 0.00 N +HETATM 10 H1 UNL 1 -3.043 -1.239 -0.130 1.00 0.00 H +HETATM 11 H2 UNL 1 -3.040 1.222 0.083 1.00 0.00 H +HETATM 12 H3 UNL 1 -0.897 2.481 0.208 1.00 0.00 H +HETATM 13 H4 UNL 1 -0.906 -2.500 -0.223 1.00 0.00 H +HETATM 14 H5 UNL 1 2.072 -2.121 -0.168 1.00 0.00 H +HETATM 15 H6 UNL 1 3.529 0.169 0.041 1.00 0.00 H +HETATM 16 H7 UNL 1 1.889 2.063 0.192 1.00 0.00 H +CONECT 1 2 2 6 10 +CONECT 2 3 11 +CONECT 3 4 4 12 +CONECT 4 5 9 +CONECT 5 6 6 7 +CONECT 6 13 +CONECT 7 8 8 14 +CONECT 8 9 15 +CONECT 9 16 +END diff --git a/structures_3d/SIKJAQJRHWYJAI-UHFFFAOYSA-N.sdf b/structures_3d/SIKJAQJRHWYJAI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bd6fac8630e9b57f8ef67d2878583ce5b11de974 --- /dev/null +++ b/structures_3d/SIKJAQJRHWYJAI-UHFFFAOYSA-N.sdf @@ -0,0 +1,38 @@ + + RDKit 3D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + -2.0980 -0.7034 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0948 0.6849 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8952 1.4001 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2979 0.6697 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3251 -0.7201 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8957 -1.4184 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6922 -1.1118 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4574 0.0275 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6058 1.0971 0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0426 -1.2390 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0398 1.2218 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8967 2.4809 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9061 -2.5001 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0719 -2.1213 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5294 0.1688 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8891 2.0632 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 6 1 1 0 + 9 4 1 0 + 1 10 1 0 + 2 11 1 0 + 3 12 1 0 + 6 13 1 0 + 7 14 1 0 + 8 15 1 0 + 9 16 1 0 +M END diff --git a/structures_3d/SIKJAQJRHWYJAI-UHFFFAOYSA-N.xyz b/structures_3d/SIKJAQJRHWYJAI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ecf68ec6bd2ebdfabb84d4a4fe830a0809ff51f5 --- /dev/null +++ b/structures_3d/SIKJAQJRHWYJAI-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C -2.097990 -0.703401 -0.076432 +C -2.094759 0.684884 0.043475 +C -0.895196 1.400100 0.114208 +C 0.297855 0.669717 0.060060 +C 0.325093 -0.720054 -0.059748 +C -0.895686 -1.418414 -0.129184 +C 1.692248 -1.111754 -0.083348 +C 2.457363 0.027507 0.020754 +N 1.605801 1.097119 0.106752 +H -3.042553 -1.238973 -0.129746 +H -3.039818 1.221799 0.082772 +H -0.896685 2.480937 0.207534 +H -0.906132 -2.500062 -0.222669 +H 2.071902 -2.121347 -0.167690 +H 3.529436 0.168775 0.040971 +H 1.889123 2.063167 0.192292 diff --git a/structures_3d/SIZZSPLDKBWHPR-UHFFFAOYSA-N.pdb b/structures_3d/SIZZSPLDKBWHPR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..67304e3b9b3ff568a7fda265b0711504d348269d --- /dev/null +++ b/structures_3d/SIZZSPLDKBWHPR-UHFFFAOYSA-N.pdb @@ -0,0 +1,104 @@ +HETATM 1 C1 UNL 1 4.263 0.055 1.961 1.00 0.00 C +HETATM 2 N1 UNL 1 3.573 -0.244 0.788 1.00 0.00 N +HETATM 3 C2 UNL 1 2.335 0.426 0.544 1.00 0.00 C +HETATM 4 C3 UNL 1 2.517 1.891 0.278 1.00 0.00 C +HETATM 5 C4 UNL 1 1.189 2.602 0.040 1.00 0.00 C +HETATM 6 C5 UNL 1 0.421 2.092 -1.113 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.880 2.793 -1.384 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.850 2.763 -0.295 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.886 3.668 0.753 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.825 3.550 1.785 1.00 0.00 C +HETATM 11 O1 UNL 1 -3.683 2.579 1.767 1.00 0.00 O +HETATM 12 C10 UNL 1 -3.718 1.669 0.798 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.810 1.748 -0.236 1.00 0.00 C +HETATM 14 C12 UNL 1 -2.900 0.773 -1.208 1.00 0.00 C +HETATM 15 C13 UNL 1 -3.848 -0.229 -1.151 1.00 0.00 C +HETATM 16 C14 UNL 1 -4.773 -0.323 -0.113 1.00 0.00 C +HETATM 17 C15 UNL 1 -4.679 0.653 0.856 1.00 0.00 C +HETATM 18 N2 UNL 1 -5.751 -1.337 -0.055 1.00 0.00 N +HETATM 19 C16 UNL 1 -6.706 -1.464 1.061 1.00 0.00 C +HETATM 20 C17 UNL 1 -8.080 -1.117 0.542 1.00 0.00 C +HETATM 21 C18 UNL 1 -5.930 -2.351 -1.088 1.00 0.00 C +HETATM 22 C19 UNL 1 -5.537 -3.720 -0.569 1.00 0.00 C +HETATM 23 O2 UNL 1 -2.850 4.382 2.742 1.00 0.00 O +HETATM 24 C20 UNL 1 -0.998 4.815 0.848 1.00 0.00 C +HETATM 25 O3 UNL 1 -1.381 5.900 0.315 1.00 0.00 O +HETATM 26 C21 UNL 1 3.818 -1.440 0.126 1.00 0.00 C +HETATM 27 C22 UNL 1 5.188 -1.567 -0.386 1.00 0.00 C +HETATM 28 C23 UNL 1 6.286 -2.003 0.289 1.00 0.00 C +HETATM 29 C24 UNL 1 7.539 -2.028 -0.299 1.00 0.00 C +HETATM 30 C25 UNL 1 7.740 -1.619 -1.587 1.00 0.00 C +HETATM 31 C26 UNL 1 6.642 -1.176 -2.292 1.00 0.00 C +HETATM 32 C27 UNL 1 5.396 -1.148 -1.709 1.00 0.00 C +HETATM 33 B1 UNL 1 6.192 -2.550 1.745 1.00 0.00 B +HETATM 34 O4 UNL 1 5.735 -3.931 1.907 1.00 0.00 O +HETATM 35 O5 UNL 1 7.197 -2.070 2.720 1.00 0.00 O +HETATM 36 H1 UNL 1 4.189 -0.712 2.777 1.00 0.00 H +HETATM 37 H2 UNL 1 5.339 0.223 1.765 1.00 0.00 H +HETATM 38 H3 UNL 1 3.925 1.043 2.414 1.00 0.00 H +HETATM 39 H4 UNL 1 1.907 -0.013 -0.407 1.00 0.00 H +HETATM 40 H5 UNL 1 1.570 0.244 1.330 1.00 0.00 H +HETATM 41 H6 UNL 1 3.151 2.021 -0.633 1.00 0.00 H +HETATM 42 H7 UNL 1 2.958 2.351 1.181 1.00 0.00 H +HETATM 43 H8 UNL 1 0.648 2.532 1.013 1.00 0.00 H +HETATM 44 H9 UNL 1 1.454 3.661 -0.114 1.00 0.00 H +HETATM 45 H10 UNL 1 1.059 2.270 -2.036 1.00 0.00 H +HETATM 46 H11 UNL 1 0.298 0.981 -1.115 1.00 0.00 H +HETATM 47 H12 UNL 1 -0.576 3.882 -1.573 1.00 0.00 H +HETATM 48 H13 UNL 1 -1.282 2.495 -2.378 1.00 0.00 H +HETATM 49 H14 UNL 1 -2.217 0.771 -2.048 1.00 0.00 H +HETATM 50 H15 UNL 1 -3.831 -0.944 -1.958 1.00 0.00 H +HETATM 51 H16 UNL 1 -5.332 0.700 1.709 1.00 0.00 H +HETATM 52 H17 UNL 1 -6.692 -2.523 1.424 1.00 0.00 H +HETATM 53 H18 UNL 1 -6.482 -0.837 1.915 1.00 0.00 H +HETATM 54 H19 UNL 1 -8.010 -0.248 -0.128 1.00 0.00 H +HETATM 55 H20 UNL 1 -8.732 -0.818 1.408 1.00 0.00 H +HETATM 56 H21 UNL 1 -8.597 -1.968 0.051 1.00 0.00 H +HETATM 57 H22 UNL 1 -5.348 -2.131 -1.984 1.00 0.00 H +HETATM 58 H23 UNL 1 -7.036 -2.368 -1.348 1.00 0.00 H +HETATM 59 H24 UNL 1 -6.416 -4.415 -0.524 1.00 0.00 H +HETATM 60 H25 UNL 1 -5.115 -3.640 0.464 1.00 0.00 H +HETATM 61 H26 UNL 1 -4.794 -4.191 -1.245 1.00 0.00 H +HETATM 62 H27 UNL 1 -0.042 4.826 1.334 1.00 0.00 H +HETATM 63 H28 UNL 1 3.071 -1.547 -0.720 1.00 0.00 H +HETATM 64 H29 UNL 1 3.569 -2.291 0.822 1.00 0.00 H +HETATM 65 H30 UNL 1 8.414 -2.380 0.260 1.00 0.00 H +HETATM 66 H31 UNL 1 8.714 -1.651 -2.013 1.00 0.00 H +HETATM 67 H32 UNL 1 6.821 -0.857 -3.315 1.00 0.00 H +HETATM 68 H33 UNL 1 4.578 -0.792 -2.311 1.00 0.00 H +HETATM 69 H34 UNL 1 6.489 -4.578 1.720 1.00 0.00 H +HETATM 70 H35 UNL 1 7.403 -1.137 2.455 1.00 0.00 H +CONECT 1 2 36 37 38 +CONECT 2 3 26 +CONECT 3 4 39 40 +CONECT 4 5 41 42 +CONECT 5 6 43 44 +CONECT 6 7 45 46 +CONECT 7 8 47 48 +CONECT 8 9 9 13 +CONECT 9 10 24 +CONECT 10 11 23 23 +CONECT 11 12 +CONECT 12 13 13 17 +CONECT 13 14 +CONECT 14 15 15 49 +CONECT 15 16 50 +CONECT 16 17 17 18 +CONECT 17 51 +CONECT 18 19 21 +CONECT 19 20 52 53 +CONECT 20 54 55 56 +CONECT 21 22 57 58 +CONECT 22 59 60 61 +CONECT 24 25 25 62 +CONECT 26 27 63 64 +CONECT 27 28 32 32 +CONECT 28 29 29 33 +CONECT 29 30 65 +CONECT 30 31 31 66 +CONECT 31 32 67 +CONECT 32 68 +CONECT 33 34 35 +CONECT 34 69 +CONECT 35 70 +END diff --git a/structures_3d/SIZZSPLDKBWHPR-UHFFFAOYSA-N.sdf b/structures_3d/SIZZSPLDKBWHPR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bab3e259f121c2f5c8f0fa5da0f467e2784ce31e --- /dev/null +++ b/structures_3d/SIZZSPLDKBWHPR-UHFFFAOYSA-N.sdf @@ -0,0 +1,147 @@ + + RDKit 3D + + 70 72 0 0 0 0 0 0 0 0999 V2000 + 4.2632 0.0552 1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5731 -0.2437 0.7876 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3355 0.4262 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5171 1.8906 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1893 2.6016 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4209 2.0920 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8804 2.7929 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8499 2.7635 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8856 3.6678 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8255 3.5504 1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6834 2.5790 1.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7183 1.6686 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8103 1.7478 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9005 0.7730 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8476 -0.2291 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7731 -0.3232 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6789 0.6533 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7515 -1.3369 -0.0547 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7059 -1.4636 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0795 -1.1173 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9297 -2.3511 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5366 -3.7205 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8504 4.3825 2.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9984 4.8152 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3815 5.9003 0.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8183 -1.4404 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1880 -1.5674 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2863 -2.0027 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5388 -2.0282 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7395 -1.6193 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6423 -1.1755 -2.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3958 -1.1485 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1925 -2.5497 1.7447 B 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7354 -3.9309 1.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1967 -2.0700 2.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1894 -0.7119 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3390 0.2226 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9248 1.0427 2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9069 -0.0127 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5701 0.2437 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1511 2.0207 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9580 2.3506 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6478 2.5317 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4536 3.6613 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0589 2.2703 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2982 0.9807 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5761 3.8819 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2821 2.4949 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2166 0.7710 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8313 -0.9443 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3315 0.6998 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6918 -2.5230 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4819 -0.8366 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0099 -0.2477 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7316 -0.8179 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5974 -1.9677 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3479 -2.1315 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0365 -2.3678 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4160 -4.4151 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1154 -3.6403 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7944 -4.1906 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0424 4.8262 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0711 -1.5469 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5690 -2.2906 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4140 -2.3796 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7137 -1.6507 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8208 -0.8572 -3.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5782 -0.7923 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4891 -4.5778 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4033 -1.1373 2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 10 23 2 0 + 9 24 1 0 + 24 25 2 0 + 2 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 28 33 1 0 + 33 34 1 0 + 33 35 1 0 + 13 8 1 0 + 17 12 1 0 + 32 27 2 0 + 1 36 1 0 + 1 37 1 0 + 1 38 1 0 + 3 39 1 0 + 3 40 1 0 + 4 41 1 0 + 4 42 1 0 + 5 43 1 0 + 5 44 1 0 + 6 45 1 0 + 6 46 1 0 + 7 47 1 0 + 7 48 1 0 + 14 49 1 0 + 15 50 1 0 + 17 51 1 0 + 19 52 1 0 + 19 53 1 0 + 20 54 1 0 + 20 55 1 0 + 20 56 1 0 + 21 57 1 0 + 21 58 1 0 + 22 59 1 0 + 22 60 1 0 + 22 61 1 0 + 24 62 1 0 + 26 63 1 0 + 26 64 1 0 + 29 65 1 0 + 30 66 1 0 + 31 67 1 0 + 32 68 1 0 + 34 69 1 0 + 35 70 1 0 +M END diff --git a/structures_3d/SIZZSPLDKBWHPR-UHFFFAOYSA-N.xyz b/structures_3d/SIZZSPLDKBWHPR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d54b4a9df90091a056ca4e6232a5d3d8dfa8648a --- /dev/null +++ b/structures_3d/SIZZSPLDKBWHPR-UHFFFAOYSA-N.xyz @@ -0,0 +1,72 @@ +70 + +C 4.263209 0.055171 1.961151 +N 3.573142 -0.243735 0.787560 +C 2.335480 0.426174 0.543727 +C 2.517080 1.890575 0.278304 +C 1.189298 2.601555 0.039652 +C 0.420851 2.091993 -1.112956 +C -0.880354 2.792932 -1.383890 +C -1.849857 2.763463 -0.294586 +C -1.885644 3.667787 0.752650 +C -2.825485 3.550432 1.785469 +O -3.683437 2.578967 1.767251 +C -3.718280 1.668556 0.798444 +C -2.810273 1.747796 -0.236255 +C -2.900451 0.773026 -1.207795 +C -3.847645 -0.229142 -1.151462 +C -4.773109 -0.323194 -0.112569 +C -4.678949 0.653343 0.856326 +N -5.751457 -1.336949 -0.054728 +C -6.705855 -1.463647 1.061406 +C -8.079546 -1.117273 0.542362 +C -5.929728 -2.351110 -1.087623 +C -5.536564 -3.720454 -0.569343 +O -2.850429 4.382459 2.742384 +C -0.998433 4.815181 0.848348 +O -1.381488 5.900255 0.315239 +C 3.818281 -1.440375 0.125596 +C 5.187959 -1.567381 -0.385593 +C 6.286276 -2.002735 0.288671 +C 7.538754 -2.028151 -0.298575 +C 7.739516 -1.619279 -1.587291 +C 6.642304 -1.175535 -2.291757 +C 5.395821 -1.148468 -1.708955 +B 6.192482 -2.549696 1.744700 +O 5.735376 -3.930932 1.906544 +O 7.196750 -2.070005 2.720186 +H 4.189395 -0.711883 2.776665 +H 5.339002 0.222579 1.765359 +H 3.924830 1.042723 2.413924 +H 1.906929 -0.012709 -0.406644 +H 1.570141 0.243739 1.330269 +H 3.151107 2.020700 -0.633483 +H 2.957967 2.350561 1.181444 +H 0.647829 2.531719 1.012894 +H 1.453581 3.661322 -0.114204 +H 1.058948 2.270304 -2.036030 +H 0.298247 0.980658 -1.115165 +H -0.576090 3.881880 -1.572883 +H -1.282106 2.494881 -2.378331 +H -2.216624 0.770970 -2.047620 +H -3.831268 -0.944268 -1.958012 +H -5.331540 0.699806 1.709424 +H -6.691840 -2.523044 1.423926 +H -6.481868 -0.836621 1.914751 +H -8.009873 -0.247748 -0.127991 +H -8.731564 -0.817860 1.407987 +H -8.597434 -1.967731 0.050898 +H -5.347892 -2.131493 -1.984165 +H -7.036479 -2.367802 -1.347509 +H -6.415976 -4.415080 -0.524409 +H -5.115364 -3.640292 0.463717 +H -4.794357 -4.190645 -1.245029 +H -0.042390 4.826223 1.333950 +H 3.071143 -1.546934 -0.720282 +H 3.569037 -2.290570 0.821525 +H 8.413957 -2.379580 0.260021 +H 8.713702 -1.650720 -2.012678 +H 6.820784 -0.857206 -3.314860 +H 4.578162 -0.792309 -2.310947 +H 6.489054 -4.577826 1.719964 +H 7.403252 -1.137343 2.454999 diff --git a/structures_3d/SJFWLNAQONFVEY-UHFFFAOYSA-N.pdb b/structures_3d/SJFWLNAQONFVEY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cbac3c32d8795e2e94c69fc83d343e1ba6aeb989 --- /dev/null +++ b/structures_3d/SJFWLNAQONFVEY-UHFFFAOYSA-N.pdb @@ -0,0 +1,61 @@ +HETATM 1 C1 UNL 1 -1.921 -2.113 4.708 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.509 -1.602 4.463 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.336 -1.088 3.055 1.00 0.00 C +HETATM 4 C4 UNL 1 0.057 -1.949 2.029 1.00 0.00 C +HETATM 5 N1 UNL 1 0.209 -1.524 0.746 1.00 0.00 N1+ +HETATM 6 C5 UNL 1 -0.035 -0.210 0.444 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.439 0.690 1.447 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.591 0.245 2.752 1.00 0.00 C +HETATM 9 C8 UNL 1 0.133 0.192 -0.896 1.00 0.00 C +HETATM 10 C9 UNL 1 0.530 -0.694 -1.893 1.00 0.00 C +HETATM 11 C10 UNL 1 0.768 -2.026 -1.539 1.00 0.00 C +HETATM 12 C11 UNL 1 0.596 -2.399 -0.213 1.00 0.00 C +HETATM 13 C12 UNL 1 0.604 0.027 -3.124 1.00 0.00 C +HETATM 14 C13 UNL 1 0.941 -0.320 -4.448 1.00 0.00 C +HETATM 15 C14 UNL 1 0.909 0.662 -5.445 1.00 0.00 C +HETATM 16 C15 UNL 1 0.548 1.972 -5.139 1.00 0.00 C +HETATM 17 C16 UNL 1 0.210 2.340 -3.834 1.00 0.00 C +HETATM 18 C17 UNL 1 0.247 1.345 -2.851 1.00 0.00 C +HETATM 19 N2 UNL 1 -0.031 1.420 -1.507 1.00 0.00 N +HETATM 20 O1 UNL 1 -2.017 -0.423 0.072 1.00 0.00 O1- +HETATM 21 CL1 UNL 1 -1.061 0.122 1.017 1.00 0.00 CL3+ +HETATM 22 O2 UNL 1 -1.709 1.133 1.830 1.00 0.00 O1- +HETATM 23 O3 UNL 1 -0.565 -0.940 1.869 1.00 0.00 O1- +HETATM 24 O4 UNL 1 0.046 0.720 0.295 1.00 0.00 O1- +HETATM 25 H1 UNL 1 -2.169 -2.936 4.030 1.00 0.00 H +HETATM 26 H2 UNL 1 -2.661 -1.320 4.559 1.00 0.00 H +HETATM 27 H3 UNL 1 -2.018 -2.479 5.735 1.00 0.00 H +HETATM 28 H4 UNL 1 0.214 -2.405 4.654 1.00 0.00 H +HETATM 29 H5 UNL 1 -0.273 -0.805 5.179 1.00 0.00 H +HETATM 30 H6 UNL 1 0.254 -3.000 2.232 1.00 0.00 H +HETATM 31 H7 UNL 1 -0.640 1.735 1.224 1.00 0.00 H +HETATM 32 H8 UNL 1 -0.908 0.942 3.528 1.00 0.00 H +HETATM 33 H9 UNL 1 1.080 -2.754 -2.284 1.00 0.00 H +HETATM 34 H10 UNL 1 0.774 -3.429 0.087 1.00 0.00 H +HETATM 35 H11 UNL 1 1.225 -1.337 -4.706 1.00 0.00 H +HETATM 36 H12 UNL 1 1.168 0.400 -6.468 1.00 0.00 H +HETATM 37 H13 UNL 1 0.529 2.720 -5.929 1.00 0.00 H +HETATM 38 H14 UNL 1 -0.070 3.364 -3.606 1.00 0.00 H +HETATM 39 H15 UNL 1 -0.317 2.275 -1.049 1.00 0.00 H +CONECT 1 2 25 26 27 +CONECT 2 3 28 29 +CONECT 3 4 4 8 +CONECT 4 5 30 +CONECT 5 6 12 12 +CONECT 6 7 9 9 +CONECT 7 8 8 31 +CONECT 8 32 +CONECT 9 10 19 +CONECT 10 11 11 13 +CONECT 11 12 33 +CONECT 12 34 +CONECT 13 14 14 18 +CONECT 14 15 35 +CONECT 15 16 16 36 +CONECT 16 17 37 +CONECT 17 18 18 38 +CONECT 18 19 +CONECT 19 39 +CONECT 20 21 +CONECT 21 22 23 24 +END diff --git a/structures_3d/SJFWLNAQONFVEY-UHFFFAOYSA-N.sdf b/structures_3d/SJFWLNAQONFVEY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e9c0db1cf0b423310938a5bae65b5b7b599de037 --- /dev/null +++ b/structures_3d/SJFWLNAQONFVEY-UHFFFAOYSA-N.sdf @@ -0,0 +1,86 @@ + + RDKit 3D + + 39 41 0 0 0 0 0 0 0 0999 V2000 + -1.9208 -2.1130 4.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5092 -1.6024 4.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3355 -1.0881 3.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0571 -1.9494 2.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2087 -1.5240 0.7456 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0352 -0.2102 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4393 0.6896 1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5907 0.2450 2.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1327 0.1919 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5302 -0.6941 -1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7676 -2.0261 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5956 -2.3985 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6035 0.0274 -3.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9408 -0.3203 -4.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9085 0.6619 -5.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5479 1.9716 -5.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2095 2.3400 -3.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2474 1.3448 -2.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0310 1.4198 -1.5073 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0166 -0.4225 0.0718 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0612 0.1224 1.0166 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7087 1.1327 1.8304 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5649 -0.9401 1.8693 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0455 0.7196 0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1690 -2.9361 4.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6615 -1.3200 4.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0178 -2.4791 5.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2140 -2.4048 4.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2735 -0.8055 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2544 -3.0001 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6398 1.7345 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9082 0.9419 3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0796 -2.7542 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7742 -3.4291 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2247 -1.3369 -4.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1678 0.3998 -6.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5292 2.7204 -5.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0704 3.3641 -3.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3165 2.2746 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 6 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 20 21 1 0 + 21 22 1 0 + 21 23 1 0 + 21 24 1 0 + 8 3 1 0 + 12 5 2 0 + 19 9 1 0 + 18 13 1 0 + 1 25 1 0 + 1 26 1 0 + 1 27 1 0 + 2 28 1 0 + 2 29 1 0 + 4 30 1 0 + 7 31 1 0 + 8 32 1 0 + 11 33 1 0 + 12 34 1 0 + 14 35 1 0 + 15 36 1 0 + 16 37 1 0 + 17 38 1 0 + 19 39 1 0 +M CHG 6 5 1 20 -1 21 3 22 -1 23 -1 24 -1 +M END diff --git a/structures_3d/SJFWLNAQONFVEY-UHFFFAOYSA-N.xyz b/structures_3d/SJFWLNAQONFVEY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ab152da2473a369bb9f3de9485cd6573be5b81db --- /dev/null +++ b/structures_3d/SJFWLNAQONFVEY-UHFFFAOYSA-N.xyz @@ -0,0 +1,41 @@ +39 + +C -1.920775 -2.113002 4.708138 +C -0.509168 -1.602412 4.463084 +C -0.335526 -1.088093 3.055299 +C 0.057109 -1.949413 2.028843 +N 0.208677 -1.523986 0.745559 +C -0.035235 -0.210234 0.444151 +C -0.439332 0.689648 1.446669 +C -0.590699 0.245036 2.752185 +C 0.132689 0.191929 -0.895912 +C 0.530210 -0.694111 -1.892814 +C 0.767642 -2.026110 -1.539160 +C 0.595580 -2.398518 -0.212819 +C 0.603543 0.027375 -3.124121 +C 0.940821 -0.320344 -4.448167 +C 0.908513 0.661869 -5.444517 +C 0.547863 1.971587 -5.138953 +C 0.209528 2.339960 -3.834046 +C 0.247357 1.344833 -2.850865 +N -0.031027 1.419786 -1.507327 +O -2.016610 -0.422543 0.071755 +Cl -1.061173 0.122413 1.016564 +O -1.708742 1.132735 1.830448 +O -0.564887 -0.940127 1.869331 +O 0.045548 0.719588 0.294724 +H -2.169022 -2.936150 4.029552 +H -2.661491 -1.320034 4.559092 +H -2.017778 -2.479113 5.735097 +H 0.213975 -2.404832 4.653523 +H -0.273462 -0.805485 5.178929 +H 0.254442 -3.000141 2.231739 +H -0.639809 1.734514 1.223535 +H -0.908211 0.941890 3.528024 +H 1.079614 -2.754199 -2.283613 +H 0.774218 -3.429060 0.087464 +H 1.224680 -1.336895 -4.705543 +H 1.167783 0.399787 -6.468410 +H 0.529189 2.720369 -5.929124 +H -0.070412 3.364073 -3.605775 +H -0.316535 2.274634 -1.049321 diff --git a/structures_3d/SJTNTIRIRIPZDV-UHFFFAOYSA-N.pdb b/structures_3d/SJTNTIRIRIPZDV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7f8c91a07a7569dde0df76d222b62064dd452d16 --- /dev/null +++ b/structures_3d/SJTNTIRIRIPZDV-UHFFFAOYSA-N.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 -3.065 0.420 1.916 1.00 0.00 C +HETATM 2 O1 UNL 1 -2.808 -0.369 0.760 1.00 0.00 O +HETATM 3 C2 UNL 1 -1.534 -0.323 0.255 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.321 -1.110 -0.880 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.083 -1.169 -1.508 1.00 0.00 C +HETATM 6 C5 UNL 1 0.991 -0.425 -1.001 1.00 0.00 C +HETATM 7 C6 UNL 1 2.254 -0.462 -1.612 1.00 0.00 C +HETATM 8 C7 UNL 1 3.316 0.283 -1.099 1.00 0.00 C +HETATM 9 C8 UNL 1 3.128 1.074 0.031 1.00 0.00 C +HETATM 10 C9 UNL 1 1.878 1.123 0.650 1.00 0.00 C +HETATM 11 C10 UNL 1 0.797 0.380 0.148 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.470 0.421 0.765 1.00 0.00 C +HETATM 13 O2 UNL 1 -2.347 -1.851 -1.404 1.00 0.00 O +HETATM 14 H1 UNL 1 -4.114 0.276 2.192 1.00 0.00 H +HETATM 15 H2 UNL 1 -2.918 1.485 1.708 1.00 0.00 H +HETATM 16 H3 UNL 1 -2.451 0.093 2.761 1.00 0.00 H +HETATM 17 H4 UNL 1 0.035 -1.795 -2.388 1.00 0.00 H +HETATM 18 H5 UNL 1 2.419 -1.075 -2.496 1.00 0.00 H +HETATM 19 H6 UNL 1 4.289 0.245 -1.581 1.00 0.00 H +HETATM 20 H7 UNL 1 3.955 1.655 0.431 1.00 0.00 H +HETATM 21 H8 UNL 1 1.755 1.748 1.531 1.00 0.00 H +HETATM 22 H9 UNL 1 -0.595 1.044 1.644 1.00 0.00 H +HETATM 23 H10 UNL 1 -3.111 -1.668 -0.824 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 +CONECT 3 4 12 12 +CONECT 4 5 5 13 +CONECT 5 6 17 +CONECT 6 7 7 11 +CONECT 7 8 18 +CONECT 8 9 9 19 +CONECT 9 10 20 +CONECT 10 11 11 21 +CONECT 11 12 +CONECT 12 22 +CONECT 13 23 +END diff --git a/structures_3d/SJTNTIRIRIPZDV-UHFFFAOYSA-N.sdf b/structures_3d/SJTNTIRIRIPZDV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..05e31636b76bc704cb477089dcf39b5615e5672d --- /dev/null +++ b/structures_3d/SJTNTIRIRIPZDV-UHFFFAOYSA-N.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -3.0649 0.4199 1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8084 -0.3687 0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5340 -0.3226 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3214 -1.1099 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0831 -1.1686 -1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9905 -0.4248 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2541 -0.4622 -1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3161 0.2831 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1284 1.0744 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8779 1.1226 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7966 0.3796 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4697 0.4210 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3465 -1.8512 -1.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1140 0.2761 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9185 1.4849 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4506 0.0925 2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0346 -1.7948 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4194 -1.0752 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2891 0.2448 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9553 1.6552 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7549 1.7481 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5954 1.0441 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1106 -1.6685 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 4 13 1 0 + 3 12 2 0 + 11 6 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 5 17 1 0 + 7 18 1 0 + 8 19 1 0 + 9 20 1 0 + 10 21 1 0 + 12 22 1 0 + 13 23 1 0 +M END diff --git a/structures_3d/SJTNTIRIRIPZDV-UHFFFAOYSA-N.xyz b/structures_3d/SJTNTIRIRIPZDV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bfc816bc651d76b88e9446947a4b2decfc5b6a34 --- /dev/null +++ b/structures_3d/SJTNTIRIRIPZDV-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C -3.064922 0.419946 1.916226 +O -2.808401 -0.368702 0.759970 +C -1.534033 -0.322608 0.254918 +C -1.321402 -1.109882 -0.880040 +C -0.083103 -1.168644 -1.507665 +C 0.990504 -0.424805 -1.001363 +C 2.254119 -0.462203 -1.611992 +C 3.316145 0.283143 -1.098552 +C 3.128392 1.074402 0.030629 +C 1.877937 1.122625 0.649719 +C 0.796585 0.379572 0.147892 +C -0.469656 0.421043 0.765072 +O -2.346511 -1.851160 -1.404496 +H -4.114030 0.276127 2.192068 +H -2.918453 1.484914 1.707904 +H -2.450569 0.092510 2.761426 +H 0.034591 -1.794842 -2.387570 +H 2.419380 -1.075150 -2.495511 +H 4.289146 0.244757 -1.581418 +H 3.955347 1.655184 0.430971 +H 1.754858 1.748111 1.531079 +H -0.595371 1.044126 1.644420 +H -3.110557 -1.668464 -0.823688 diff --git a/structures_3d/SKHIBNDAFWIOPB-UHFFFAOYSA-N.pdb b/structures_3d/SKHIBNDAFWIOPB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..43e5defdc7b7688f15e98609025df1d89d2ab572 --- /dev/null +++ b/structures_3d/SKHIBNDAFWIOPB-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 1.276 2.550 -0.902 1.00 0.00 C +HETATM 2 C2 UNL 1 0.331 2.042 -1.772 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.392 0.895 -1.437 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.178 0.242 -0.228 1.00 0.00 C +HETATM 5 C5 UNL 1 0.778 0.787 0.610 1.00 0.00 C +HETATM 6 C6 UNL 1 1.489 1.912 0.284 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.961 -0.960 0.082 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.336 -2.249 -0.375 1.00 0.00 C +HETATM 9 N1 UNL 1 0.953 -2.466 0.227 1.00 0.00 N +HETATM 10 CL1 UNL 1 -2.250 2.373 -0.871 1.00 0.00 CL +HETATM 11 H1 UNL 1 1.838 3.454 -1.179 1.00 0.00 H +HETATM 12 H2 UNL 1 0.104 2.490 -2.733 1.00 0.00 H +HETATM 13 H3 UNL 1 -1.118 0.514 -2.118 1.00 0.00 H +HETATM 14 H4 UNL 1 0.974 0.314 1.552 1.00 0.00 H +HETATM 15 H5 UNL 1 2.217 2.292 0.970 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.071 -1.039 1.198 1.00 0.00 H +HETATM 17 H7 UNL 1 -1.996 -0.900 -0.316 1.00 0.00 H +HETATM 18 H8 UNL 1 -1.015 -3.058 0.014 1.00 0.00 H +HETATM 19 H9 UNL 1 -0.329 -2.365 -1.471 1.00 0.00 H +HETATM 20 H10 UNL 1 0.983 -2.055 1.166 1.00 0.00 H +HETATM 21 H11 UNL 1 1.729 -2.131 -0.372 1.00 0.00 H +HETATM 22 H12 UNL 1 -1.199 3.010 -0.271 1.00 0.00 H +CONECT 1 2 2 6 11 +CONECT 2 3 12 +CONECT 3 4 4 13 +CONECT 4 5 7 +CONECT 5 6 6 14 +CONECT 6 15 +CONECT 7 8 16 17 +CONECT 8 9 18 19 +CONECT 9 20 21 +CONECT 10 22 +END diff --git a/structures_3d/SKHIBNDAFWIOPB-UHFFFAOYSA-N.sdf b/structures_3d/SKHIBNDAFWIOPB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5f0d045675594a49a91cebc5f2c60c942c62d098 --- /dev/null +++ b/structures_3d/SKHIBNDAFWIOPB-UHFFFAOYSA-N.sdf @@ -0,0 +1,48 @@ + + RDKit 3D + + 22 21 0 0 0 0 0 0 0 0999 V2000 + 1.2764 2.5499 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3306 2.0422 -1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3920 0.8950 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1784 0.2418 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7783 0.7874 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4887 1.9123 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9610 -0.9603 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3360 -2.2488 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9525 -2.4658 0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2505 2.3732 -0.8707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8379 3.4541 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1037 2.4905 -2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1185 0.5141 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9738 0.3142 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2173 2.2918 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0710 -1.0393 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9955 -0.9005 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0149 -3.0580 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3291 -2.3649 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9834 -2.0548 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7288 -2.1307 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1987 3.0102 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 6 1 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 5 14 1 0 + 6 15 1 0 + 7 16 1 0 + 7 17 1 0 + 8 18 1 0 + 8 19 1 0 + 9 20 1 0 + 9 21 1 0 + 10 22 1 0 +M END diff --git a/structures_3d/SKHIBNDAFWIOPB-UHFFFAOYSA-N.xyz b/structures_3d/SKHIBNDAFWIOPB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ae974b5fda79315073e8aa356b5201084e39bf6a --- /dev/null +++ b/structures_3d/SKHIBNDAFWIOPB-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C 1.276395 2.549948 -0.901767 +C 0.330588 2.042202 -1.772454 +C -0.392001 0.894987 -1.436899 +C -0.178373 0.241832 -0.228230 +C 0.778301 0.787416 0.610278 +C 1.488730 1.912268 0.284397 +C -0.961004 -0.960262 0.081909 +C -0.336024 -2.248762 -0.374727 +N 0.952550 -2.465833 0.227328 +Cl -2.250478 2.373158 -0.870673 +H 1.837862 3.454070 -1.179278 +H 0.103678 2.490472 -2.732715 +H -1.118478 0.514134 -2.117757 +H 0.973818 0.314188 1.552297 +H 2.217316 2.291841 0.970339 +H -1.070981 -1.039346 1.198202 +H -1.995523 -0.900471 -0.315795 +H -1.014895 -3.057968 0.014235 +H -0.329067 -2.364883 -1.470649 +H 0.983360 -2.054756 1.166209 +H 1.728765 -2.130665 -0.372466 +H -1.198686 3.010175 -0.271387 diff --git a/structures_3d/SKLDVHUUFBTNOJ-UHFFFAOYSA-N.pdb b/structures_3d/SKLDVHUUFBTNOJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3c96dab096654715355d5836b833563321779a4f --- /dev/null +++ b/structures_3d/SKLDVHUUFBTNOJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,164 @@ +HETATM 1 C1 UNL 1 -4.285 6.680 1.691 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.661 5.982 1.776 1.00 0.00 C +HETATM 3 C3 UNL 1 -6.627 6.804 0.896 1.00 0.00 C +HETATM 4 C4 UNL 1 -6.116 6.056 3.246 1.00 0.00 C +HETATM 5 C5 UNL 1 -5.653 4.520 1.310 1.00 0.00 C +HETATM 6 C6 UNL 1 -4.488 3.870 0.877 1.00 0.00 C +HETATM 7 C7 UNL 1 -4.498 2.524 0.461 1.00 0.00 C +HETATM 8 C8 UNL 1 -5.696 1.784 0.475 1.00 0.00 C +HETATM 9 C9 UNL 1 -6.862 2.429 0.889 1.00 0.00 C +HETATM 10 C10 UNL 1 -6.839 3.769 1.289 1.00 0.00 C +HETATM 11 N1 UNL 1 -5.696 0.438 0.019 1.00 0.00 N +HETATM 12 C11 UNL 1 -6.689 -0.511 0.216 1.00 0.00 C +HETATM 13 O1 UNL 1 -7.656 -0.355 0.951 1.00 0.00 O +HETATM 14 N2 UNL 1 -6.411 -1.650 -0.522 1.00 0.00 N +HETATM 15 C12 UNL 1 -7.125 -2.866 -0.527 1.00 0.00 C +HETATM 16 C13 UNL 1 -6.766 -3.820 -1.487 1.00 0.00 C +HETATM 17 C14 UNL 1 -7.432 -5.046 -1.555 1.00 0.00 C +HETATM 18 C15 UNL 1 -8.460 -5.349 -0.664 1.00 0.00 C +HETATM 19 C16 UNL 1 -8.819 -4.406 0.297 1.00 0.00 C +HETATM 20 C17 UNL 1 -8.157 -3.171 0.366 1.00 0.00 C +HETATM 21 O2 UNL 1 -9.015 -6.587 -0.824 1.00 0.00 O +HETATM 22 C18 UNL 1 -10.105 -6.914 0.027 1.00 0.00 C +HETATM 23 C19 UNL 1 -3.244 1.944 0.063 1.00 0.00 C +HETATM 24 C20 UNL 1 -2.197 1.460 -0.277 1.00 0.00 C +HETATM 25 C21 UNL 1 -0.952 0.881 -0.677 1.00 0.00 C +HETATM 26 C22 UNL 1 0.222 1.197 0.002 1.00 0.00 C +HETATM 27 C23 UNL 1 1.422 0.625 -0.409 1.00 0.00 C +HETATM 28 C24 UNL 1 1.434 -0.274 -1.490 1.00 0.00 C +HETATM 29 C25 UNL 1 0.270 -0.600 -2.209 1.00 0.00 C +HETATM 30 C26 UNL 1 -0.922 -0.010 -1.760 1.00 0.00 C +HETATM 31 N3 UNL 1 0.275 -1.496 -3.283 1.00 0.00 N +HETATM 32 C27 UNL 1 -0.669 -1.240 -4.368 1.00 0.00 C +HETATM 33 C28 UNL 1 1.523 -2.148 -3.672 1.00 0.00 C +HETATM 34 C29 UNL 1 2.650 0.942 0.259 1.00 0.00 C +HETATM 35 C30 UNL 1 3.736 1.185 0.715 1.00 0.00 C +HETATM 36 C31 UNL 1 5.101 1.406 1.115 1.00 0.00 C +HETATM 37 C32 UNL 1 6.068 0.383 1.029 1.00 0.00 C +HETATM 38 C33 UNL 1 7.401 0.710 1.270 1.00 0.00 C +HETATM 39 C34 UNL 1 7.767 2.012 1.643 1.00 0.00 C +HETATM 40 C35 UNL 1 6.809 3.020 1.799 1.00 0.00 C +HETATM 41 C36 UNL 1 5.470 2.704 1.499 1.00 0.00 C +HETATM 42 C37 UNL 1 7.191 4.445 2.243 1.00 0.00 C +HETATM 43 C38 UNL 1 6.307 4.882 3.436 1.00 0.00 C +HETATM 44 C39 UNL 1 8.664 4.582 2.707 1.00 0.00 C +HETATM 45 C40 UNL 1 6.987 5.426 1.072 1.00 0.00 C +HETATM 46 N4 UNL 1 5.642 -0.945 0.783 1.00 0.00 N +HETATM 47 C41 UNL 1 6.402 -1.982 0.275 1.00 0.00 C +HETATM 48 O3 UNL 1 7.506 -1.858 -0.233 1.00 0.00 O +HETATM 49 N5 UNL 1 5.709 -3.172 0.419 1.00 0.00 N +HETATM 50 C42 UNL 1 5.982 -4.398 -0.209 1.00 0.00 C +HETATM 51 C43 UNL 1 6.806 -4.518 -1.335 1.00 0.00 C +HETATM 52 C44 UNL 1 6.950 -5.756 -1.972 1.00 0.00 C +HETATM 53 C45 UNL 1 6.271 -6.879 -1.499 1.00 0.00 C +HETATM 54 C46 UNL 1 5.474 -6.764 -0.354 1.00 0.00 C +HETATM 55 C47 UNL 1 5.317 -5.529 0.279 1.00 0.00 C +HETATM 56 O4 UNL 1 6.316 -8.126 -2.059 1.00 0.00 O +HETATM 57 C48 UNL 1 6.658 -8.162 -3.434 1.00 0.00 C +HETATM 58 H1 UNL 1 -3.541 6.181 2.329 1.00 0.00 H +HETATM 59 H2 UNL 1 -4.360 7.723 2.024 1.00 0.00 H +HETATM 60 H3 UNL 1 -3.907 6.694 0.659 1.00 0.00 H +HETATM 61 H4 UNL 1 -6.630 7.860 1.193 1.00 0.00 H +HETATM 62 H5 UNL 1 -7.662 6.443 0.968 1.00 0.00 H +HETATM 63 H6 UNL 1 -6.327 6.747 -0.158 1.00 0.00 H +HETATM 64 H7 UNL 1 -7.129 5.670 3.394 1.00 0.00 H +HETATM 65 H8 UNL 1 -6.102 7.089 3.612 1.00 0.00 H +HETATM 66 H9 UNL 1 -5.451 5.464 3.888 1.00 0.00 H +HETATM 67 H10 UNL 1 -3.530 4.394 0.866 1.00 0.00 H +HETATM 68 H11 UNL 1 -7.816 1.912 0.893 1.00 0.00 H +HETATM 69 H12 UNL 1 -7.780 4.217 1.603 1.00 0.00 H +HETATM 70 H13 UNL 1 -4.802 0.080 -0.282 1.00 0.00 H +HETATM 71 H14 UNL 1 -5.717 -1.539 -1.249 1.00 0.00 H +HETATM 72 H15 UNL 1 -5.961 -3.637 -2.196 1.00 0.00 H +HETATM 73 H16 UNL 1 -7.143 -5.789 -2.302 1.00 0.00 H +HETATM 74 H17 UNL 1 -9.604 -4.586 1.025 1.00 0.00 H +HETATM 75 H18 UNL 1 -8.466 -2.468 1.133 1.00 0.00 H +HETATM 76 H19 UNL 1 -10.442 -7.924 -0.220 1.00 0.00 H +HETATM 77 H20 UNL 1 -9.800 -6.920 1.076 1.00 0.00 H +HETATM 78 H21 UNL 1 -10.947 -6.230 -0.125 1.00 0.00 H +HETATM 79 H22 UNL 1 0.200 1.893 0.840 1.00 0.00 H +HETATM 80 H23 UNL 1 2.397 -0.687 -1.774 1.00 0.00 H +HETATM 81 H24 UNL 1 -1.860 -0.246 -2.249 1.00 0.00 H +HETATM 82 H25 UNL 1 -0.460 -1.883 -5.232 1.00 0.00 H +HETATM 83 H26 UNL 1 -0.599 -0.196 -4.710 1.00 0.00 H +HETATM 84 H27 UNL 1 -1.697 -1.469 -4.051 1.00 0.00 H +HETATM 85 H28 UNL 1 2.008 -2.657 -2.829 1.00 0.00 H +HETATM 86 H29 UNL 1 1.335 -2.932 -4.414 1.00 0.00 H +HETATM 87 H30 UNL 1 2.224 -1.431 -4.113 1.00 0.00 H +HETATM 88 H31 UNL 1 8.184 -0.037 1.192 1.00 0.00 H +HETATM 89 H32 UNL 1 8.825 2.189 1.827 1.00 0.00 H +HETATM 90 H33 UNL 1 4.711 3.478 1.530 1.00 0.00 H +HETATM 91 H34 UNL 1 5.253 4.968 3.150 1.00 0.00 H +HETATM 92 H35 UNL 1 6.366 4.168 4.262 1.00 0.00 H +HETATM 93 H36 UNL 1 6.610 5.860 3.830 1.00 0.00 H +HETATM 94 H37 UNL 1 9.365 4.395 1.883 1.00 0.00 H +HETATM 95 H38 UNL 1 8.891 3.887 3.523 1.00 0.00 H +HETATM 96 H39 UNL 1 8.872 5.589 3.093 1.00 0.00 H +HETATM 97 H40 UNL 1 7.319 6.439 1.337 1.00 0.00 H +HETATM 98 H41 UNL 1 7.544 5.100 0.189 1.00 0.00 H +HETATM 99 H42 UNL 1 5.931 5.486 0.797 1.00 0.00 H +HETATM 100 H43 UNL 1 4.644 -1.081 0.715 1.00 0.00 H +HETATM 101 H44 UNL 1 5.040 -3.185 1.179 1.00 0.00 H +HETATM 102 H45 UNL 1 7.334 -3.659 -1.753 1.00 0.00 H +HETATM 103 H46 UNL 1 7.596 -5.810 -2.848 1.00 0.00 H +HETATM 104 H47 UNL 1 4.925 -7.620 0.016 1.00 0.00 H +HETATM 105 H48 UNL 1 4.656 -5.469 1.148 1.00 0.00 H +HETATM 106 H49 UNL 1 7.732 -7.977 -3.586 1.00 0.00 H +HETATM 107 H50 UNL 1 6.428 -9.173 -3.809 1.00 0.00 H +HETATM 108 H51 UNL 1 6.059 -7.455 -4.023 1.00 0.00 H +CONECT 1 2 58 59 60 +CONECT 2 3 4 5 +CONECT 3 61 62 63 +CONECT 4 64 65 66 +CONECT 5 6 6 10 +CONECT 6 7 67 +CONECT 7 8 8 23 +CONECT 8 9 11 +CONECT 9 10 10 68 +CONECT 10 69 +CONECT 11 12 70 +CONECT 12 13 13 14 +CONECT 14 15 71 +CONECT 15 16 20 20 +CONECT 16 17 17 72 +CONECT 17 18 73 +CONECT 18 19 19 21 +CONECT 19 20 74 +CONECT 20 75 +CONECT 21 22 +CONECT 22 76 77 78 +CONECT 23 24 24 24 +CONECT 24 25 +CONECT 25 26 26 30 +CONECT 26 27 79 +CONECT 27 28 28 34 +CONECT 28 29 80 +CONECT 29 30 30 31 +CONECT 30 81 +CONECT 31 32 33 +CONECT 32 82 83 84 +CONECT 33 85 86 87 +CONECT 34 35 35 35 +CONECT 35 36 +CONECT 36 37 37 41 +CONECT 37 38 46 +CONECT 38 39 39 88 +CONECT 39 40 89 +CONECT 40 41 41 42 +CONECT 41 90 +CONECT 42 43 44 45 +CONECT 43 91 92 93 +CONECT 44 94 95 96 +CONECT 45 97 98 99 +CONECT 46 47 100 +CONECT 47 48 48 49 +CONECT 49 50 101 +CONECT 50 51 55 55 +CONECT 51 52 52 102 +CONECT 52 53 103 +CONECT 53 54 54 56 +CONECT 54 55 104 +CONECT 55 105 +CONECT 56 57 +CONECT 57 106 107 108 +END diff --git a/structures_3d/SKLDVHUUFBTNOJ-UHFFFAOYSA-N.sdf b/structures_3d/SKLDVHUUFBTNOJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9ce19ce7820ce03375a59d5c1c89fea969d2e97f --- /dev/null +++ b/structures_3d/SKLDVHUUFBTNOJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,225 @@ + + RDKit 3D + +108112 0 0 0 0 0 0 0 0999 V2000 + -4.2851 6.6796 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6615 5.9821 1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6273 6.8043 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1161 6.0560 3.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6531 4.5202 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4878 3.8703 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4983 2.5239 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6959 1.7841 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8621 2.4290 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8393 3.7693 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6959 0.4385 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6886 -0.5105 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6556 -0.3551 0.9509 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4112 -1.6502 -0.5216 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1249 -2.8656 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7657 -3.8204 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4323 -5.0462 -1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4602 -5.3492 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8191 -4.4065 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1567 -3.1708 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0154 -6.5871 -0.8244 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1049 -6.9136 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2436 1.9444 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1972 1.4604 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9519 0.8805 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2223 1.1971 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4218 0.6252 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4337 -0.2739 -1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2701 -0.5995 -2.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9224 -0.0103 -1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2749 -1.4962 -3.2835 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6691 -1.2401 -4.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5233 -2.1480 -3.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6498 0.9422 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7363 1.1854 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1005 1.4059 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0675 0.3825 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4007 0.7097 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7668 2.0124 1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8088 3.0202 1.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4704 2.7040 1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1907 4.4448 2.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3065 4.8823 3.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6636 4.5825 2.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9868 5.4264 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6419 -0.9448 0.7833 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4021 -1.9825 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5059 -1.8577 -0.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7085 -3.1725 0.4189 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9817 -4.3976 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8058 -4.5176 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9499 -5.7565 -1.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2709 -6.8789 -1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4745 -6.7637 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3166 -5.5287 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3157 -8.1256 -2.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6582 -8.1617 -3.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5408 6.1815 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3598 7.7229 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9070 6.6942 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6298 7.8596 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6622 6.4435 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3268 6.7465 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1286 5.6702 3.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1017 7.0892 3.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4512 5.4643 3.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5303 4.3939 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8158 1.9118 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7801 4.2171 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8022 0.0798 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7170 -1.5387 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9607 -3.6365 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1432 -5.7892 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6036 -4.5861 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4659 -2.4676 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4425 -7.9242 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8001 -6.9205 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9465 -6.2296 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1998 1.8926 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3969 -0.6870 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8604 -0.2456 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4595 -1.8831 -5.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5994 -0.1961 -4.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6966 -1.4688 -4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0085 -2.6566 -2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3346 -2.9325 -4.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2241 -1.4312 -4.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1836 -0.0366 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8245 2.1892 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7113 3.4782 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2526 4.9676 3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3659 4.1682 4.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6101 5.8600 3.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3653 4.3945 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8907 3.8868 3.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8723 5.5890 3.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3185 6.4389 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5439 5.0999 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9306 5.4864 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6438 -1.0806 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0403 -3.1849 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3344 -3.6591 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5958 -5.8096 -2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9247 -7.6201 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6559 -5.4691 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7319 -7.9773 -3.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4276 -9.1725 -3.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0588 -7.4551 -4.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 7 23 1 0 + 23 24 3 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 31 33 1 0 + 27 34 1 0 + 34 35 3 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 40 42 1 0 + 42 43 1 0 + 42 44 1 0 + 42 45 1 0 + 37 46 1 0 + 46 47 1 0 + 47 48 2 0 + 47 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 2 0 + 52 53 1 0 + 53 54 2 0 + 54 55 1 0 + 53 56 1 0 + 56 57 1 0 + 10 5 1 0 + 20 15 2 0 + 30 25 1 0 + 41 36 1 0 + 55 50 2 0 + 1 58 1 0 + 1 59 1 0 + 1 60 1 0 + 3 61 1 0 + 3 62 1 0 + 3 63 1 0 + 4 64 1 0 + 4 65 1 0 + 4 66 1 0 + 6 67 1 0 + 9 68 1 0 + 10 69 1 0 + 11 70 1 0 + 14 71 1 0 + 16 72 1 0 + 17 73 1 0 + 19 74 1 0 + 20 75 1 0 + 22 76 1 0 + 22 77 1 0 + 22 78 1 0 + 26 79 1 0 + 28 80 1 0 + 30 81 1 0 + 32 82 1 0 + 32 83 1 0 + 32 84 1 0 + 33 85 1 0 + 33 86 1 0 + 33 87 1 0 + 38 88 1 0 + 39 89 1 0 + 41 90 1 0 + 43 91 1 0 + 43 92 1 0 + 43 93 1 0 + 44 94 1 0 + 44 95 1 0 + 44 96 1 0 + 45 97 1 0 + 45 98 1 0 + 45 99 1 0 + 46100 1 0 + 49101 1 0 + 51102 1 0 + 52103 1 0 + 54104 1 0 + 55105 1 0 + 57106 1 0 + 57107 1 0 + 57108 1 0 +M END diff --git a/structures_3d/SKLDVHUUFBTNOJ-UHFFFAOYSA-N.xyz b/structures_3d/SKLDVHUUFBTNOJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..989d5dbb2b5e38aa65f4cb9161b12c34c1337a38 --- /dev/null +++ b/structures_3d/SKLDVHUUFBTNOJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,110 @@ +108 + +C -4.285127 6.679582 1.691444 +C -5.661497 5.982088 1.776208 +C -6.627276 6.804250 0.896099 +C -6.116086 6.056008 3.246395 +C -5.653100 4.520230 1.310416 +C -4.487757 3.870311 0.876555 +C -4.498262 2.523895 0.460942 +C -5.695885 1.784127 0.474790 +C -6.862065 2.428975 0.888601 +C -6.839315 3.769263 1.288553 +N -5.695920 0.438457 0.019173 +C -6.688625 -0.510526 0.215926 +O -7.655577 -0.355065 0.950933 +N -6.411218 -1.650196 -0.521633 +C -7.124911 -2.865620 -0.527361 +C -6.765675 -3.820422 -1.486619 +C -7.432288 -5.046225 -1.554784 +C -8.460230 -5.349249 -0.663766 +C -8.819123 -4.406455 0.297323 +C -8.156664 -3.170760 0.365827 +O -9.015370 -6.587123 -0.824423 +C -10.104905 -6.913565 0.027380 +C -3.243617 1.944353 0.062820 +C -2.197194 1.460441 -0.276789 +C -0.951852 0.880536 -0.677389 +C 0.222343 1.197116 0.001870 +C 1.421845 0.625155 -0.409226 +C 1.433714 -0.273918 -1.489766 +C 0.270071 -0.599509 -2.209077 +C -0.922392 -0.010294 -1.759772 +N 0.274933 -1.496183 -3.283468 +C -0.669062 -1.240080 -4.368075 +C 1.523318 -2.148036 -3.672198 +C 2.649790 0.942198 0.259090 +C 3.736253 1.185423 0.714941 +C 5.100546 1.405923 1.115461 +C 6.067522 0.382543 1.029374 +C 7.400722 0.709679 1.269672 +C 7.766762 2.012358 1.642828 +C 6.808812 3.020227 1.799061 +C 5.470445 2.704042 1.499234 +C 7.190655 4.444802 2.243293 +C 6.306547 4.882280 3.435918 +C 8.663606 4.582495 2.706648 +C 6.986781 5.426356 1.072419 +N 5.641882 -0.944809 0.783349 +C 6.402136 -1.982489 0.274678 +O 7.505942 -1.857681 -0.233197 +N 5.708543 -3.172466 0.418939 +C 5.981681 -4.397574 -0.208528 +C 6.805822 -4.517568 -1.335438 +C 6.949886 -5.756481 -1.972484 +C 6.270855 -6.878869 -1.498678 +C 5.474454 -6.763678 -0.354317 +C 5.316583 -5.528720 0.279475 +O 6.315735 -8.125620 -2.058775 +C 6.658191 -8.161721 -3.434344 +H -3.540834 6.181488 2.328933 +H -4.359813 7.722912 2.023631 +H -3.906980 6.694192 0.659256 +H -6.629781 7.859646 1.193177 +H -7.662232 6.443456 0.968117 +H -6.326831 6.746502 -0.158310 +H -7.128593 5.670162 3.393710 +H -6.101727 7.089237 3.612362 +H -5.451185 5.464343 3.887817 +H -3.530260 4.393869 0.865576 +H -7.815806 1.911823 0.893215 +H -7.780090 4.217101 1.602842 +H -4.802192 0.079800 -0.282306 +H -5.716972 -1.538728 -1.249108 +H -5.960712 -3.636541 -2.195861 +H -7.143216 -5.789184 -2.302153 +H -9.603648 -4.586111 1.025146 +H -8.465948 -2.467556 1.132593 +H -10.442495 -7.924218 -0.219687 +H -9.800082 -6.920453 1.076338 +H -10.946527 -6.229561 -0.124664 +H 0.199786 1.892560 0.839980 +H 2.396871 -0.686983 -1.773735 +H -1.860414 -0.245587 -2.249057 +H -0.459502 -1.883082 -5.232357 +H -0.599398 -0.196090 -4.710430 +H -1.696554 -1.468764 -4.051019 +H 2.008451 -2.656634 -2.829137 +H 1.334580 -2.932480 -4.414145 +H 2.224060 -1.431169 -4.113243 +H 8.183580 -0.036576 1.192171 +H 8.824545 2.189210 1.827069 +H 4.711329 3.478189 1.529818 +H 5.252598 4.967585 3.149924 +H 6.365939 4.168210 4.261858 +H 6.610063 5.859965 3.830247 +H 9.365306 4.394539 1.883046 +H 8.890724 3.886795 3.523082 +H 8.872269 5.588996 3.093313 +H 7.318532 6.438885 1.336986 +H 7.543928 5.099920 0.189047 +H 5.930622 5.486449 0.796892 +H 4.643785 -1.080552 0.714986 +H 5.040346 -3.184906 1.178607 +H 7.334389 -3.659146 -1.753329 +H 7.595819 -5.809597 -2.847596 +H 4.924658 -7.620081 0.015897 +H 4.655897 -5.469068 1.147669 +H 7.731890 -7.977346 -3.585667 +H 6.427647 -9.172510 -3.808797 +H 6.058794 -7.455123 -4.023266 diff --git a/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-M.pdb b/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..18ea511141ef65a8181b06b7bb7c303502fa218c --- /dev/null +++ b/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-M.pdb @@ -0,0 +1,29 @@ +HETATM 1 N1 UNL 1 -3.189 0.704 -0.517 1.00 0.00 N +HETATM 2 C1 UNL 1 -2.657 -0.508 0.099 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.261 -0.871 -0.412 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.183 0.133 0.011 1.00 0.00 C +HETATM 5 C4 UNL 1 1.216 -0.357 -0.370 1.00 0.00 C +HETATM 6 C5 UNL 1 2.288 0.639 0.061 1.00 0.00 C +HETATM 7 C6 UNL 1 3.731 0.223 -0.243 1.00 0.00 C +HETATM 8 O1 UNL 1 3.892 -0.897 -0.799 1.00 0.00 O +HETATM 9 O2 UNL 1 4.597 1.073 0.115 1.00 0.00 O1- +HETATM 10 H1 UNL 1 -2.535 1.472 -0.374 1.00 0.00 H +HETATM 11 H2 UNL 1 -4.050 0.970 -0.044 1.00 0.00 H +HETATM 12 H3 UNL 1 -2.634 -0.383 1.187 1.00 0.00 H +HETATM 13 H4 UNL 1 -3.342 -1.334 -0.119 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.002 -1.861 -0.016 1.00 0.00 H +HETATM 15 H6 UNL 1 -1.274 -0.963 -1.505 1.00 0.00 H +HETATM 16 H7 UNL 1 -0.366 1.104 -0.463 1.00 0.00 H +HETATM 17 H8 UNL 1 -0.231 0.286 1.096 1.00 0.00 H +HETATM 18 H9 UNL 1 1.269 -0.513 -1.455 1.00 0.00 H +HETATM 19 H10 UNL 1 1.405 -1.329 0.101 1.00 0.00 H +HETATM 20 H11 UNL 1 2.109 1.603 -0.432 1.00 0.00 H +HETATM 21 H12 UNL 1 2.216 0.808 1.142 1.00 0.00 H +CONECT 1 2 10 11 +CONECT 2 3 12 13 +CONECT 3 4 14 15 +CONECT 4 5 16 17 +CONECT 5 6 18 19 +CONECT 6 7 20 21 +CONECT 7 8 8 9 +END diff --git a/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-M.sdf b/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e286ba9563806390024b7961036ddf725f52406b --- /dev/null +++ b/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-M.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 20 0 0 0 0 0 0 0 0999 V2000 + -3.1890 0.7036 -0.5174 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6568 -0.5080 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2606 -0.8707 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1829 0.1326 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2160 -0.3571 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2878 0.6394 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7306 0.2232 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8917 -0.8969 -0.7993 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5972 1.0730 0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5347 1.4722 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0496 0.9700 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6339 -0.3827 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3424 -1.3342 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0021 -1.8611 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2737 -0.9630 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3657 1.1037 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2309 0.2862 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2695 -0.5125 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4049 -1.3293 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1092 1.6032 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2156 0.8085 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 +M CHG 1 9 -1 +M END diff --git a/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-M.xyz b/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..82bda385d8063cafe18336e582a0114b534522e6 --- /dev/null +++ b/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-M.xyz @@ -0,0 +1,23 @@ +21 + +N -3.188991 0.703553 -0.517352 +C -2.656841 -0.508036 0.098749 +C -1.260604 -0.870738 -0.411864 +C -0.182925 0.132630 0.010832 +C 1.215985 -0.357057 -0.370295 +C 2.287834 0.639429 0.060590 +C 3.730638 0.223209 -0.242552 +O 3.891669 -0.896919 -0.799252 +O 4.597204 1.073045 0.114923 +H -2.534666 1.472190 -0.373824 +H -4.049645 0.969973 -0.043986 +H -2.633939 -0.382721 1.187129 +H -3.342364 -1.334237 -0.118555 +H -1.002116 -1.861103 -0.016421 +H -1.273743 -0.963041 -1.505064 +H -0.365670 1.103676 -0.463221 +H -0.230929 0.286244 1.095779 +H 1.269465 -0.512510 -1.454848 +H 1.404894 -1.329310 0.101342 +H 2.109156 1.603233 -0.432225 +H 2.215588 0.808490 1.142303 diff --git a/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-N.pdb b/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e97725c4efe36867ee3d5789eae04a62fdb5734 --- /dev/null +++ b/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 0.093 -0.242 -0.946 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.262 -0.939 -0.779 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.942 -0.714 0.570 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.187 0.738 0.870 1.00 0.00 C +HETATM 5 O1 UNL 1 -1.724 1.365 1.808 1.00 0.00 O +HETATM 6 O2 UNL 1 -3.022 1.325 -0.007 1.00 0.00 O +HETATM 7 C5 UNL 1 1.140 -0.688 0.080 1.00 0.00 C +HETATM 8 C6 UNL 1 2.528 -0.100 -0.188 1.00 0.00 C +HETATM 9 N1 UNL 1 2.526 1.355 -0.101 1.00 0.00 N +HETATM 10 H1 UNL 1 -0.047 0.844 -0.895 1.00 0.00 H +HETATM 11 H2 UNL 1 0.465 -0.461 -1.955 1.00 0.00 H +HETATM 12 H3 UNL 1 -1.131 -2.018 -0.928 1.00 0.00 H +HETATM 13 H4 UNL 1 -1.925 -0.594 -1.582 1.00 0.00 H +HETATM 14 H5 UNL 1 -2.908 -1.231 0.597 1.00 0.00 H +HETATM 15 H6 UNL 1 -1.344 -1.139 1.383 1.00 0.00 H +HETATM 16 H7 UNL 1 -3.081 2.252 0.305 1.00 0.00 H +HETATM 17 H8 UNL 1 1.218 -1.782 0.064 1.00 0.00 H +HETATM 18 H9 UNL 1 0.822 -0.408 1.091 1.00 0.00 H +HETATM 19 H10 UNL 1 2.878 -0.402 -1.181 1.00 0.00 H +HETATM 20 H11 UNL 1 3.235 -0.502 0.546 1.00 0.00 H +HETATM 21 H12 UNL 1 3.482 1.701 -0.174 1.00 0.00 H +HETATM 22 H13 UNL 1 2.185 1.644 0.816 1.00 0.00 H +CONECT 1 2 7 10 11 +CONECT 2 3 12 13 +CONECT 3 4 14 15 +CONECT 4 5 5 6 +CONECT 6 16 +CONECT 7 8 17 18 +CONECT 8 9 19 20 +CONECT 9 21 22 +END diff --git a/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-N.sdf b/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bb511f7b93be06a4655b3083162ddcf48aed73ce --- /dev/null +++ b/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-N.sdf @@ -0,0 +1,48 @@ + + RDKit 3D + + 22 21 0 0 0 0 0 0 0 0999 V2000 + 0.0932 -0.2423 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2624 -0.9394 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9421 -0.7139 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1869 0.7377 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7236 1.3648 1.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0222 1.3245 -0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1402 -0.6884 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5278 -0.1004 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5262 1.3545 -0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0469 0.8437 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4652 -0.4606 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1313 -2.0181 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9254 -0.5940 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9081 -1.2313 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3440 -1.1389 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0809 2.2517 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2183 -1.7823 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8224 -0.4078 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8783 -0.4023 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2352 -0.5020 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4818 1.7005 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1852 1.6442 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 1 7 1 0 + 7 8 1 0 + 8 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 6 16 1 0 + 7 17 1 0 + 7 18 1 0 + 8 19 1 0 + 8 20 1 0 + 9 21 1 0 + 9 22 1 0 +M END diff --git a/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-N.xyz b/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cc989b12232037c6f4f8031e8ff9ecf3f67f7930 --- /dev/null +++ b/structures_3d/SLXKOJJOQWFEFD-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C 0.093172 -0.242265 -0.945866 +C -1.262393 -0.939384 -0.778586 +C -1.942102 -0.713898 0.569725 +C -2.186859 0.737746 0.870010 +O -1.723553 1.364815 1.808161 +O -3.022242 1.324501 -0.006540 +C 1.140171 -0.688380 0.079936 +C 2.527764 -0.100441 -0.187772 +N 2.526169 1.354520 -0.101101 +H -0.046854 0.843657 -0.895207 +H 0.465180 -0.460582 -1.954785 +H -1.131279 -2.018070 -0.928412 +H -1.925418 -0.593980 -1.581571 +H -2.908141 -1.231286 0.597230 +H -1.343955 -1.138923 1.382815 +H -3.080893 2.251733 0.305381 +H 1.218302 -1.782343 0.063998 +H 0.822450 -0.407783 1.090965 +H 2.878251 -0.402339 -1.180532 +H 3.235230 -0.502002 0.546074 +H 3.481844 1.700535 -0.173724 +H 2.185156 1.644171 0.815682 diff --git a/structures_3d/SMNPLAKEGAEPJD-UHFFFAOYSA-N.pdb b/structures_3d/SMNPLAKEGAEPJD-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..801406f841f9e0e744f4043dbaafb3d38527c9da --- /dev/null +++ b/structures_3d/SMNPLAKEGAEPJD-UHFFFAOYSA-N.pdb @@ -0,0 +1,89 @@ +HETATM 1 C1 UNL 1 -9.402 -0.766 -0.004 1.00 0.00 C +HETATM 2 N1 UNL 1 -8.502 0.326 0.356 1.00 0.00 N +HETATM 3 C2 UNL 1 -7.860 0.889 -0.851 1.00 0.00 C +HETATM 4 C3 UNL 1 -6.505 1.584 -0.582 1.00 0.00 C +HETATM 5 N2 UNL 1 -5.539 0.627 -0.017 1.00 0.00 N +HETATM 6 C4 UNL 1 -6.103 -0.468 0.792 1.00 0.00 C +HETATM 7 C5 UNL 1 -7.496 -0.095 1.354 1.00 0.00 C +HETATM 8 C6 UNL 1 -4.169 0.821 -0.116 1.00 0.00 C +HETATM 9 C7 UNL 1 -3.269 -0.245 0.087 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.895 -0.002 -0.033 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.368 1.239 -0.342 1.00 0.00 C +HETATM 12 C10 UNL 1 -2.241 2.310 -0.548 1.00 0.00 C +HETATM 13 C11 UNL 1 -3.624 2.080 -0.434 1.00 0.00 C +HETATM 14 N3 UNL 1 0.002 1.191 -0.393 1.00 0.00 N +HETATM 15 C12 UNL 1 0.340 -0.061 -0.128 1.00 0.00 C +HETATM 16 N4 UNL 1 -0.796 -0.810 0.095 1.00 0.00 N +HETATM 17 C13 UNL 1 1.713 -0.583 -0.072 1.00 0.00 C +HETATM 18 C14 UNL 1 2.778 0.324 -0.246 1.00 0.00 C +HETATM 19 C15 UNL 1 4.080 -0.179 -0.189 1.00 0.00 C +HETATM 20 C16 UNL 1 4.370 -1.516 0.026 1.00 0.00 C +HETATM 21 C17 UNL 1 3.316 -2.422 0.196 1.00 0.00 C +HETATM 22 C18 UNL 1 1.995 -1.943 0.145 1.00 0.00 C +HETATM 23 N5 UNL 1 5.724 -1.727 0.033 1.00 0.00 N +HETATM 24 C19 UNL 1 6.286 -0.546 -0.174 1.00 0.00 C +HETATM 25 N6 UNL 1 5.308 0.415 -0.314 1.00 0.00 N +HETATM 26 C20 UNL 1 7.730 -0.286 -0.248 1.00 0.00 C +HETATM 27 C21 UNL 1 8.624 -1.360 -0.097 1.00 0.00 C +HETATM 28 C22 UNL 1 10.007 -1.167 -0.158 1.00 0.00 C +HETATM 29 C23 UNL 1 10.506 0.111 -0.372 1.00 0.00 C +HETATM 30 C24 UNL 1 9.646 1.191 -0.525 1.00 0.00 C +HETATM 31 C25 UNL 1 8.262 0.995 -0.463 1.00 0.00 C +HETATM 32 O1 UNL 1 11.845 0.351 -0.440 1.00 0.00 O +HETATM 33 H1 UNL 1 -9.955 -1.114 0.876 1.00 0.00 H +HETATM 34 H2 UNL 1 -8.866 -1.621 -0.433 1.00 0.00 H +HETATM 35 H3 UNL 1 -10.150 -0.426 -0.729 1.00 0.00 H +HETATM 36 H4 UNL 1 -8.548 1.610 -1.308 1.00 0.00 H +HETATM 37 H5 UNL 1 -7.682 0.098 -1.593 1.00 0.00 H +HETATM 38 H6 UNL 1 -6.144 1.977 -1.541 1.00 0.00 H +HETATM 39 H7 UNL 1 -6.642 2.428 0.105 1.00 0.00 H +HETATM 40 H8 UNL 1 -5.458 -0.693 1.649 1.00 0.00 H +HETATM 41 H9 UNL 1 -6.180 -1.372 0.175 1.00 0.00 H +HETATM 42 H10 UNL 1 -7.363 0.751 2.041 1.00 0.00 H +HETATM 43 H11 UNL 1 -7.873 -0.917 1.975 1.00 0.00 H +HETATM 44 H12 UNL 1 -3.622 -1.246 0.306 1.00 0.00 H +HETATM 45 H13 UNL 1 -1.855 3.294 -0.788 1.00 0.00 H +HETATM 46 H14 UNL 1 -4.275 2.938 -0.581 1.00 0.00 H +HETATM 47 H15 UNL 1 -0.819 -1.791 0.322 1.00 0.00 H +HETATM 48 H16 UNL 1 2.587 1.380 -0.417 1.00 0.00 H +HETATM 49 H17 UNL 1 3.527 -3.473 0.363 1.00 0.00 H +HETATM 50 H18 UNL 1 1.200 -2.671 0.275 1.00 0.00 H +HETATM 51 H19 UNL 1 5.464 1.396 -0.481 1.00 0.00 H +HETATM 52 H20 UNL 1 8.236 -2.364 0.071 1.00 0.00 H +HETATM 53 H21 UNL 1 10.666 -2.020 -0.037 1.00 0.00 H +HETATM 54 H22 UNL 1 10.051 2.185 -0.691 1.00 0.00 H +HETATM 55 H23 UNL 1 7.623 1.864 -0.586 1.00 0.00 H +HETATM 56 H24 UNL 1 12.316 -0.490 -0.317 1.00 0.00 H +CONECT 1 2 33 34 35 +CONECT 2 3 7 +CONECT 3 4 36 37 +CONECT 4 5 38 39 +CONECT 5 6 8 +CONECT 6 7 40 41 +CONECT 7 42 43 +CONECT 8 9 13 13 +CONECT 9 10 10 44 +CONECT 10 11 16 +CONECT 11 12 12 14 +CONECT 12 13 45 +CONECT 13 46 +CONECT 14 15 15 +CONECT 15 16 17 +CONECT 16 47 +CONECT 17 18 22 22 +CONECT 18 19 19 48 +CONECT 19 20 25 +CONECT 20 21 21 23 +CONECT 21 22 49 +CONECT 22 50 +CONECT 23 24 24 +CONECT 24 25 26 +CONECT 25 51 +CONECT 26 27 31 31 +CONECT 27 28 28 52 +CONECT 28 29 53 +CONECT 29 30 30 32 +CONECT 30 31 54 +CONECT 31 55 +CONECT 32 56 +END diff --git a/structures_3d/SMNPLAKEGAEPJD-UHFFFAOYSA-N.sdf b/structures_3d/SMNPLAKEGAEPJD-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..352bc3b96b927a281d1c31c032292b28b4cf97c7 --- /dev/null +++ b/structures_3d/SMNPLAKEGAEPJD-UHFFFAOYSA-N.sdf @@ -0,0 +1,122 @@ + + RDKit 3D + + 56 61 0 0 0 0 0 0 0 0999 V2000 + -9.4023 -0.7663 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5024 0.3256 0.3564 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8601 0.8895 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5049 1.5841 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5392 0.6268 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1034 -0.4680 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4964 -0.0950 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1689 0.8209 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2688 -0.2453 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8948 -0.0020 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3682 1.2393 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2408 2.3098 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6242 2.0802 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0016 1.1905 -0.3929 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3396 -0.0612 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7956 -0.8100 0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7135 -0.5828 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7778 0.3241 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0801 -0.1793 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3696 -1.5162 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3160 -2.4223 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9952 -1.9433 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7241 -1.7267 0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2861 -0.5463 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3083 0.4149 -0.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7299 -0.2861 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6238 -1.3601 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0072 -1.1669 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5055 0.1113 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6455 1.1909 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2617 0.9947 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8452 0.3512 -0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9554 -1.1135 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8664 -1.6206 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1496 -0.4259 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5482 1.6099 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6823 0.0979 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1438 1.9770 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6416 2.4275 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4578 -0.6934 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1800 -1.3717 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3632 0.7511 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8733 -0.9171 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6217 -1.2461 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8546 3.2938 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2749 2.9383 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8193 -1.7909 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5872 1.3804 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5273 -3.4728 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2000 -2.6709 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 1.3964 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2361 -2.3643 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6663 -2.0204 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0506 2.1853 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6234 1.8636 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3160 -0.4896 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 20 23 1 0 + 23 24 2 0 + 24 25 1 0 + 24 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 29 32 1 0 + 7 2 1 0 + 13 8 2 0 + 16 10 1 0 + 22 17 2 0 + 25 19 1 0 + 31 26 2 0 + 1 33 1 0 + 1 34 1 0 + 1 35 1 0 + 3 36 1 0 + 3 37 1 0 + 4 38 1 0 + 4 39 1 0 + 6 40 1 0 + 6 41 1 0 + 7 42 1 0 + 7 43 1 0 + 9 44 1 0 + 12 45 1 0 + 13 46 1 0 + 16 47 1 0 + 18 48 1 0 + 21 49 1 0 + 22 50 1 0 + 25 51 1 0 + 27 52 1 0 + 28 53 1 0 + 30 54 1 0 + 31 55 1 0 + 32 56 1 0 +M END diff --git a/structures_3d/SMNPLAKEGAEPJD-UHFFFAOYSA-N.xyz b/structures_3d/SMNPLAKEGAEPJD-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c66a5ee86642f767cbc6cf16084cd2594a134622 --- /dev/null +++ b/structures_3d/SMNPLAKEGAEPJD-UHFFFAOYSA-N.xyz @@ -0,0 +1,58 @@ +56 + +C -9.402301 -0.766287 -0.003974 +N -8.502437 0.325562 0.356368 +C -7.860124 0.889466 -0.851057 +C -6.504885 1.584124 -0.582421 +N -5.539180 0.626788 -0.016551 +C -6.103370 -0.467950 0.791603 +C -7.496417 -0.094990 1.353530 +C -4.168915 0.820879 -0.116365 +C -3.268809 -0.245349 0.087215 +C -1.894832 -0.001992 -0.033099 +C -1.368151 1.239347 -0.342049 +C -2.240786 2.309815 -0.548498 +C -3.624244 2.080193 -0.434187 +N 0.001629 1.190527 -0.392892 +C 0.339642 -0.061215 -0.128306 +N -0.795564 -0.810033 0.094814 +C 1.713482 -0.582813 -0.072139 +C 2.777839 0.324137 -0.245560 +C 4.080118 -0.179284 -0.189342 +C 4.369604 -1.516170 0.025713 +C 3.316006 -2.422348 0.196350 +C 1.995247 -1.943289 0.144670 +N 5.724074 -1.726678 0.032579 +C 6.286125 -0.546294 -0.174499 +N 5.308340 0.414944 -0.313853 +C 7.729939 -0.286103 -0.247828 +C 8.623812 -1.360080 -0.096990 +C 10.007152 -1.166935 -0.158401 +C 10.505532 0.111284 -0.372477 +C 9.645512 1.190919 -0.524748 +C 8.261666 0.994732 -0.462863 +O 11.845190 0.351173 -0.440326 +H -9.955395 -1.113516 0.875732 +H -8.866445 -1.620600 -0.433009 +H -10.149564 -0.425884 -0.729491 +H -8.548211 1.609911 -1.308184 +H -7.682251 0.097904 -1.592602 +H -6.143814 1.976990 -1.540591 +H -6.641576 2.427549 0.105260 +H -5.457829 -0.693449 1.649172 +H -6.180031 -1.371737 0.175400 +H -7.363183 0.751125 2.041032 +H -7.873332 -0.917130 1.974764 +H -3.621728 -1.246109 0.306460 +H -1.854586 3.293760 -0.787546 +H -4.274887 2.938298 -0.580932 +H -0.819286 -1.790894 0.322314 +H 2.587244 1.380401 -0.416823 +H 3.527332 -3.472802 0.363204 +H 1.200024 -2.670898 0.275371 +H 5.464063 1.396391 -0.481000 +H 8.236145 -2.364340 0.071137 +H 10.666336 -2.020380 -0.037482 +H 10.050630 2.185323 -0.691478 +H 7.623408 1.863634 -0.586111 +H 12.316042 -0.489629 -0.317357 diff --git a/structures_3d/SMWDFEZZVXVKRB-UHFFFAOYSA-N.pdb b/structures_3d/SMWDFEZZVXVKRB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3f47fe8e9a0d17c39e927ddd987bd00463bc2960 --- /dev/null +++ b/structures_3d/SMWDFEZZVXVKRB-UHFFFAOYSA-N.pdb @@ -0,0 +1,28 @@ +HETATM 1 C1 UNL 1 -2.309 -0.888 -0.005 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.362 0.502 0.001 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.177 1.235 0.005 1.00 0.00 C +HETATM 4 C4 UNL 1 0.066 0.578 0.003 1.00 0.00 C +HETATM 5 C5 UNL 1 0.125 -0.833 -0.004 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.071 -1.538 -0.007 1.00 0.00 C +HETATM 7 N1 UNL 1 1.291 -1.505 -0.006 1.00 0.00 N +HETATM 8 C7 UNL 1 2.435 -0.787 -0.003 1.00 0.00 C +HETATM 9 C8 UNL 1 2.480 0.595 0.004 1.00 0.00 C +HETATM 10 C9 UNL 1 1.275 1.286 0.006 1.00 0.00 C +HETATM 11 H1 UNL 1 -3.227 -1.471 -0.008 1.00 0.00 H +HETATM 12 H2 UNL 1 -3.321 1.013 0.003 1.00 0.00 H +HETATM 13 H3 UNL 1 -1.226 2.322 0.010 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.038 -2.625 -0.012 1.00 0.00 H +HETATM 15 H5 UNL 1 3.348 -1.376 -0.005 1.00 0.00 H +HETATM 16 H6 UNL 1 3.429 1.119 0.006 1.00 0.00 H +HETATM 17 H7 UNL 1 1.282 2.372 0.011 1.00 0.00 H +CONECT 1 2 2 6 11 +CONECT 2 3 12 +CONECT 3 4 4 13 +CONECT 4 5 10 +CONECT 5 6 6 7 +CONECT 6 14 +CONECT 7 8 8 +CONECT 8 9 15 +CONECT 9 10 10 16 +CONECT 10 17 +END diff --git a/structures_3d/SMWDFEZZVXVKRB-UHFFFAOYSA-N.sdf b/structures_3d/SMWDFEZZVXVKRB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..80955a9d55aca4c071158a9e4c68e6ee9e5ffe87 --- /dev/null +++ b/structures_3d/SMWDFEZZVXVKRB-UHFFFAOYSA-N.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + -2.3093 -0.8876 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3616 0.5017 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1769 1.2353 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0660 0.5776 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1249 -0.8329 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0714 -1.5380 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2906 -1.5046 -0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4352 -0.7865 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4803 0.5946 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2751 1.2858 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2266 -1.4705 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3210 1.0125 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2263 2.3215 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0375 -2.6248 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3478 -1.3758 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4287 1.1193 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2821 2.3725 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 6 1 1 0 + 10 4 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 6 14 1 0 + 8 15 1 0 + 9 16 1 0 + 10 17 1 0 +M END diff --git a/structures_3d/SMWDFEZZVXVKRB-UHFFFAOYSA-N.xyz b/structures_3d/SMWDFEZZVXVKRB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7bde724f5f2526a5af622543371b40dddf8c3a8f --- /dev/null +++ b/structures_3d/SMWDFEZZVXVKRB-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C -2.309314 -0.887601 -0.004842 +C -2.361633 0.501670 0.001451 +C -1.176945 1.235265 0.005214 +C 0.066032 0.577556 0.002654 +C 0.124867 -0.832877 -0.003740 +C -1.071444 -1.537954 -0.007374 +N 1.290640 -1.504584 -0.006388 +C 2.435226 -0.786547 -0.002726 +C 2.480347 0.594645 0.003582 +C 1.275083 1.285803 0.006293 +H -3.226596 -1.470549 -0.007809 +H -3.320988 1.012522 0.003422 +H -1.226341 2.321540 0.010150 +H -1.037529 -2.624767 -0.012329 +H 3.347841 -1.375849 -0.005097 +H 3.428703 1.119265 0.006308 +H 1.282051 2.372464 0.011233 diff --git a/structures_3d/SNBUCEDFMCRLKT-UHFFFAOYSA-N.pdb b/structures_3d/SNBUCEDFMCRLKT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3af812508c161e0836307f95b24023f1cbf02719 --- /dev/null +++ b/structures_3d/SNBUCEDFMCRLKT-UHFFFAOYSA-N.pdb @@ -0,0 +1,133 @@ +HETATM 1 O1 UNL 1 -1.509 0.839 1.371 1.00 0.00 O +HETATM 2 C1 UNL 1 -1.511 -0.386 1.384 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.382 -1.215 1.965 1.00 0.00 C +HETATM 4 C3 UNL 1 0.865 -0.390 2.299 1.00 0.00 C +HETATM 5 C4 UNL 1 1.591 0.170 1.064 1.00 0.00 C +HETATM 6 C5 UNL 1 2.128 -0.979 0.182 1.00 0.00 C +HETATM 7 O2 UNL 1 1.473 -1.480 -0.727 1.00 0.00 O +HETATM 8 N1 UNL 1 3.368 -1.437 0.571 1.00 0.00 N +HETATM 9 C6 UNL 1 4.083 -2.448 -0.178 1.00 0.00 C +HETATM 10 C7 UNL 1 4.793 -1.907 -1.433 1.00 0.00 C +HETATM 11 N2 UNL 1 6.149 -1.401 -1.180 1.00 0.00 N +HETATM 12 C8 UNL 1 6.173 -0.042 -0.638 1.00 0.00 C +HETATM 13 C9 UNL 1 7.611 0.422 -0.425 1.00 0.00 C +HETATM 14 C10 UNL 1 8.287 0.082 0.796 1.00 0.00 C +HETATM 15 C11 UNL 1 7.727 -0.714 1.829 1.00 0.00 C +HETATM 16 C12 UNL 1 8.417 -1.000 3.011 1.00 0.00 C +HETATM 17 C13 UNL 1 9.697 -0.503 3.198 1.00 0.00 C +HETATM 18 C14 UNL 1 10.286 0.267 2.199 1.00 0.00 C +HETATM 19 C15 UNL 1 9.602 0.557 1.004 1.00 0.00 C +HETATM 20 C16 UNL 1 10.231 1.317 0.013 1.00 0.00 C +HETATM 21 C17 UNL 1 9.603 1.618 -1.201 1.00 0.00 C +HETATM 22 C18 UNL 1 8.284 1.172 -1.447 1.00 0.00 C +HETATM 23 C19 UNL 1 7.727 1.499 -2.711 1.00 0.00 C +HETATM 24 C20 UNL 1 8.429 2.238 -3.668 1.00 0.00 C +HETATM 25 C21 UNL 1 9.717 2.672 -3.396 1.00 0.00 C +HETATM 26 C22 UNL 1 10.299 2.361 -2.170 1.00 0.00 C +HETATM 27 N3 UNL 1 2.739 1.021 1.492 1.00 0.00 N +HETATM 28 N4 UNL 1 -2.557 -1.152 0.923 1.00 0.00 N +HETATM 29 C23 UNL 1 -3.740 -0.568 0.314 1.00 0.00 C +HETATM 30 C24 UNL 1 -4.633 0.169 1.330 1.00 0.00 C +HETATM 31 N5 UNL 1 -5.955 0.542 0.816 1.00 0.00 N +HETATM 32 C25 UNL 1 -6.924 -0.549 0.900 1.00 0.00 C +HETATM 33 C26 UNL 1 -8.292 -0.121 0.377 1.00 0.00 C +HETATM 34 C27 UNL 1 -9.168 0.627 1.235 1.00 0.00 C +HETATM 35 C28 UNL 1 -8.820 1.085 2.532 1.00 0.00 C +HETATM 36 C29 UNL 1 -9.713 1.796 3.338 1.00 0.00 C +HETATM 37 C30 UNL 1 -10.988 2.079 2.872 1.00 0.00 C +HETATM 38 C31 UNL 1 -11.359 1.658 1.598 1.00 0.00 C +HETATM 39 C32 UNL 1 -10.466 0.944 0.778 1.00 0.00 C +HETATM 40 C33 UNL 1 -10.867 0.551 -0.503 1.00 0.00 C +HETATM 41 C34 UNL 1 -10.010 -0.135 -1.370 1.00 0.00 C +HETATM 42 C35 UNL 1 -8.701 -0.473 -0.951 1.00 0.00 C +HETATM 43 C36 UNL 1 -7.885 -1.145 -1.897 1.00 0.00 C +HETATM 44 C37 UNL 1 -8.344 -1.482 -3.174 1.00 0.00 C +HETATM 45 C38 UNL 1 -9.636 -1.154 -3.552 1.00 0.00 C +HETATM 46 C39 UNL 1 -10.462 -0.482 -2.655 1.00 0.00 C +HETATM 47 H1 UNL 1 -0.139 -2.038 1.284 1.00 0.00 H +HETATM 48 H2 UNL 1 -0.758 -1.665 2.893 1.00 0.00 H +HETATM 49 H3 UNL 1 0.577 0.437 2.961 1.00 0.00 H +HETATM 50 H4 UNL 1 1.549 -1.030 2.872 1.00 0.00 H +HETATM 51 H5 UNL 1 0.928 0.783 0.443 1.00 0.00 H +HETATM 52 H6 UNL 1 3.882 -0.785 1.158 1.00 0.00 H +HETATM 53 H7 UNL 1 3.362 -3.215 -0.481 1.00 0.00 H +HETATM 54 H8 UNL 1 4.797 -2.919 0.506 1.00 0.00 H +HETATM 55 H9 UNL 1 4.912 -2.756 -2.117 1.00 0.00 H +HETATM 56 H10 UNL 1 4.182 -1.166 -1.962 1.00 0.00 H +HETATM 57 H11 UNL 1 6.669 -1.390 -2.058 1.00 0.00 H +HETATM 58 H12 UNL 1 5.640 0.024 0.313 1.00 0.00 H +HETATM 59 H13 UNL 1 5.632 0.650 -1.293 1.00 0.00 H +HETATM 60 H14 UNL 1 6.737 -1.147 1.717 1.00 0.00 H +HETATM 61 H15 UNL 1 7.951 -1.617 3.775 1.00 0.00 H +HETATM 62 H16 UNL 1 10.242 -0.722 4.113 1.00 0.00 H +HETATM 63 H17 UNL 1 11.297 0.636 2.358 1.00 0.00 H +HETATM 64 H18 UNL 1 11.245 1.672 0.188 1.00 0.00 H +HETATM 65 H19 UNL 1 6.726 1.175 -2.983 1.00 0.00 H +HETATM 66 H20 UNL 1 7.966 2.469 -4.624 1.00 0.00 H +HETATM 67 H21 UNL 1 10.272 3.244 -4.134 1.00 0.00 H +HETATM 68 H22 UNL 1 11.315 2.700 -1.977 1.00 0.00 H +HETATM 69 H23 UNL 1 2.803 1.024 2.512 1.00 0.00 H +HETATM 70 H24 UNL 1 2.508 1.988 1.247 1.00 0.00 H +HETATM 71 H25 UNL 1 -2.432 -2.155 0.861 1.00 0.00 H +HETATM 72 H26 UNL 1 -4.281 -1.395 -0.157 1.00 0.00 H +HETATM 73 H27 UNL 1 -3.420 0.122 -0.474 1.00 0.00 H +HETATM 74 H28 UNL 1 -4.129 1.094 1.629 1.00 0.00 H +HETATM 75 H29 UNL 1 -4.734 -0.421 2.249 1.00 0.00 H +HETATM 76 H30 UNL 1 -5.891 0.881 -0.144 1.00 0.00 H +HETATM 77 H31 UNL 1 -6.568 -1.442 0.377 1.00 0.00 H +HETATM 78 H32 UNL 1 -7.037 -0.885 1.940 1.00 0.00 H +HETATM 79 H33 UNL 1 -7.823 0.910 2.930 1.00 0.00 H +HETATM 80 H34 UNL 1 -9.403 2.133 4.324 1.00 0.00 H +HETATM 81 H35 UNL 1 -11.687 2.633 3.492 1.00 0.00 H +HETATM 82 H36 UNL 1 -12.361 1.898 1.245 1.00 0.00 H +HETATM 83 H37 UNL 1 -11.872 0.804 -0.840 1.00 0.00 H +HETATM 84 H38 UNL 1 -6.859 -1.415 -1.664 1.00 0.00 H +HETATM 85 H39 UNL 1 -7.687 -1.998 -3.870 1.00 0.00 H +HETATM 86 H40 UNL 1 -10.002 -1.413 -4.542 1.00 0.00 H +HETATM 87 H41 UNL 1 -11.471 -0.224 -2.972 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 28 +CONECT 3 4 47 48 +CONECT 4 5 49 50 +CONECT 5 6 27 51 +CONECT 6 7 7 8 +CONECT 8 9 52 +CONECT 9 10 53 54 +CONECT 10 11 55 56 +CONECT 11 12 57 +CONECT 12 13 58 59 +CONECT 13 14 22 22 +CONECT 14 15 15 19 +CONECT 15 16 60 +CONECT 16 17 17 61 +CONECT 17 18 62 +CONECT 18 19 19 63 +CONECT 19 20 +CONECT 20 21 21 64 +CONECT 21 22 26 +CONECT 22 23 +CONECT 23 24 24 65 +CONECT 24 25 66 +CONECT 25 26 26 67 +CONECT 26 68 +CONECT 27 69 70 +CONECT 28 29 71 +CONECT 29 30 72 73 +CONECT 30 31 74 75 +CONECT 31 32 76 +CONECT 32 33 77 78 +CONECT 33 34 42 42 +CONECT 34 35 35 39 +CONECT 35 36 79 +CONECT 36 37 37 80 +CONECT 37 38 81 +CONECT 38 39 39 82 +CONECT 39 40 +CONECT 40 41 41 83 +CONECT 41 42 46 +CONECT 42 43 +CONECT 43 44 44 84 +CONECT 44 45 85 +CONECT 45 46 46 86 +CONECT 46 87 +END diff --git a/structures_3d/SNBUCEDFMCRLKT-UHFFFAOYSA-N.sdf b/structures_3d/SNBUCEDFMCRLKT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..264065c1eee57b907cbe675e5a86e47920f95ef3 --- /dev/null +++ b/structures_3d/SNBUCEDFMCRLKT-UHFFFAOYSA-N.sdf @@ -0,0 +1,184 @@ + + RDKit 3D + + 87 92 0 0 0 0 0 0 0 0999 V2000 + -1.5093 0.8386 1.3707 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5113 -0.3858 1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3816 -1.2153 1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8647 -0.3900 2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5911 0.1701 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1285 -0.9787 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4734 -1.4803 -0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3682 -1.4366 0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0834 -2.4476 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7935 -1.9071 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1491 -1.4007 -1.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1729 -0.0422 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6114 0.4224 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2873 0.0820 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7274 -0.7136 1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4170 -1.0000 3.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6975 -0.5033 3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2862 0.2667 2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6017 0.5567 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2309 1.3170 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6029 1.6184 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2841 1.1718 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7266 1.4988 -2.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4292 2.2379 -3.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7165 2.6717 -3.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2992 2.3608 -2.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7385 1.0210 1.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5571 -1.1523 0.9225 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7399 -0.5681 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6334 0.1692 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9548 0.5418 0.8157 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9243 -0.5488 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2916 -0.1209 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1678 0.6267 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8201 1.0846 2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7132 1.7964 3.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9876 2.0789 2.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3595 1.6576 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4661 0.9444 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8674 0.5510 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0096 -0.1346 -1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7014 -0.4733 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8847 -1.1452 -1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3438 -1.4820 -3.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6364 -1.1544 -3.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4620 -0.4816 -2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1391 -2.0379 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7583 -1.6648 2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5775 0.4368 2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5489 -1.0296 2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9280 0.7826 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8819 -0.7846 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3622 -3.2148 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7967 -2.9193 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9122 -2.7557 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1824 -1.1662 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6686 -1.3905 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6404 0.0241 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6321 0.6497 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7374 -1.1474 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9512 -1.6170 3.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2415 -0.7223 4.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2971 0.6364 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2451 1.6717 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7263 1.1749 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9663 2.4686 -4.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2724 3.2440 -4.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3153 2.7004 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8034 1.0238 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5084 1.9880 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4324 -2.1551 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2806 -1.3954 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4196 0.1223 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1286 1.0943 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7343 -0.4207 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8914 0.8814 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5679 -1.4422 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0366 -0.8846 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8227 0.9100 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4030 2.1334 4.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6872 2.6331 3.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3610 1.8977 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8720 0.8036 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8588 -1.4155 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6869 -1.9980 -3.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0017 -1.4127 -4.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4714 -0.2244 -2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 5 27 1 0 + 2 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 1 0 + 43 44 2 0 + 44 45 1 0 + 45 46 2 0 + 22 13 2 0 + 42 33 2 0 + 19 14 1 0 + 26 21 1 0 + 39 34 1 0 + 46 41 1 0 + 3 47 1 0 + 3 48 1 0 + 4 49 1 0 + 4 50 1 0 + 5 51 1 0 + 8 52 1 0 + 9 53 1 0 + 9 54 1 0 + 10 55 1 0 + 10 56 1 0 + 11 57 1 0 + 12 58 1 0 + 12 59 1 0 + 15 60 1 0 + 16 61 1 0 + 17 62 1 0 + 18 63 1 0 + 20 64 1 0 + 23 65 1 0 + 24 66 1 0 + 25 67 1 0 + 26 68 1 0 + 27 69 1 0 + 27 70 1 0 + 28 71 1 0 + 29 72 1 0 + 29 73 1 0 + 30 74 1 0 + 30 75 1 0 + 31 76 1 0 + 32 77 1 0 + 32 78 1 0 + 35 79 1 0 + 36 80 1 0 + 37 81 1 0 + 38 82 1 0 + 40 83 1 0 + 43 84 1 0 + 44 85 1 0 + 45 86 1 0 + 46 87 1 0 +M END diff --git a/structures_3d/SNBUCEDFMCRLKT-UHFFFAOYSA-N.xyz b/structures_3d/SNBUCEDFMCRLKT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..193f267cc9fc842e20f334b79b285a5046be89a0 --- /dev/null +++ b/structures_3d/SNBUCEDFMCRLKT-UHFFFAOYSA-N.xyz @@ -0,0 +1,89 @@ +87 + +O -1.509343 0.838623 1.370708 +C -1.511302 -0.385794 1.383527 +C -0.381633 -1.215322 1.964831 +C 0.864706 -0.390016 2.298589 +C 1.591135 0.170142 1.064328 +C 2.128483 -0.978725 0.182420 +O 1.473399 -1.480329 -0.726547 +N 3.368184 -1.436648 0.570566 +C 4.083363 -2.447597 -0.178119 +C 4.793498 -1.907062 -1.433471 +N 6.149101 -1.400678 -1.179611 +C 6.172924 -0.042214 -0.638380 +C 7.611397 0.422448 -0.425315 +C 8.287349 0.081977 0.796109 +C 7.727395 -0.713602 1.829228 +C 8.416989 -1.000035 3.011081 +C 9.697461 -0.503301 3.198324 +C 10.286187 0.266680 2.198500 +C 9.601722 0.556722 1.003588 +C 10.230864 1.316986 0.012857 +C 9.602934 1.618370 -1.200821 +C 8.284053 1.171835 -1.447422 +C 7.726610 1.498788 -2.711223 +C 8.429165 2.237852 -3.667702 +C 9.716536 2.671706 -3.395528 +C 10.299235 2.360774 -2.170070 +N 2.738526 1.020963 1.492421 +N -2.557078 -1.152251 0.922542 +C -3.739892 -0.568118 0.314366 +C -4.633412 0.169154 1.329928 +N -5.954831 0.541824 0.815730 +C -6.924343 -0.548777 0.900104 +C -8.291566 -0.120852 0.377323 +C -9.167796 0.626655 1.235179 +C -8.820062 1.084603 2.531514 +C -9.713223 1.796351 3.338140 +C -10.987628 2.078937 2.872322 +C -11.359486 1.657607 1.598268 +C -10.466149 0.944393 0.777858 +C -10.867401 0.551004 -0.502607 +C -10.009649 -0.134556 -1.370151 +C -8.701382 -0.473299 -0.951366 +C -7.884715 -1.145221 -1.897158 +C -8.343831 -1.481964 -3.174359 +C -9.636440 -1.154410 -3.551542 +C -10.461952 -0.481575 -2.655479 +H -0.139149 -2.037918 1.283667 +H -0.758274 -1.664808 2.892688 +H 0.577471 0.436780 2.961265 +H 1.548917 -1.029623 2.871750 +H 0.927992 0.782567 0.443410 +H 3.881890 -0.784617 1.157587 +H 3.362219 -3.214824 -0.481414 +H 4.796703 -2.919327 0.505665 +H 4.912223 -2.755705 -2.116875 +H 4.182358 -1.166230 -1.962239 +H 6.668576 -1.390488 -2.057700 +H 5.640364 0.024143 0.313124 +H 5.632066 0.649741 -1.293197 +H 6.737374 -1.147424 1.717201 +H 7.951199 -1.616982 3.774714 +H 10.241535 -0.722300 4.113228 +H 11.297130 0.636412 2.357650 +H 11.245137 1.671715 0.187632 +H 6.726296 1.174864 -2.983218 +H 7.966315 2.468613 -4.623699 +H 10.272384 3.243974 -4.133598 +H 11.315301 2.700421 -1.976905 +H 2.803446 1.023759 2.511981 +H 2.508372 1.987997 1.247330 +H -2.432376 -2.155081 0.860812 +H -4.280566 -1.395384 -0.156860 +H -3.419559 0.122272 -0.474332 +H -4.128560 1.094265 1.629388 +H -4.734323 -0.420675 2.249484 +H -5.891395 0.881378 -0.144456 +H -6.567890 -1.442162 0.377324 +H -7.036635 -0.884572 1.940187 +H -7.822729 0.909976 2.930408 +H -9.403004 2.133407 4.324325 +H -11.687169 2.633103 3.491851 +H -12.360981 1.897681 1.245046 +H -11.871987 0.803552 -0.839798 +H -6.858807 -1.415470 -1.664170 +H -7.686887 -1.998014 -3.870368 +H -10.001678 -1.412682 -4.541636 +H -11.471402 -0.224383 -2.971653 diff --git a/structures_3d/SNDPXSYFESPGGJ-UHFFFAOYSA-N.pdb b/structures_3d/SNDPXSYFESPGGJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3433c43938b564b326bb4593b2848b4533df5024 --- /dev/null +++ b/structures_3d/SNDPXSYFESPGGJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 2.732 0.392 0.437 1.00 0.00 C +HETATM 2 C2 UNL 1 1.490 0.379 -0.441 1.00 0.00 C +HETATM 3 C3 UNL 1 0.240 0.018 0.366 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.047 0.062 -0.469 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.270 -0.198 0.420 1.00 0.00 C +HETATM 6 O1 UNL 1 -3.049 -1.136 0.326 1.00 0.00 O +HETATM 7 O2 UNL 1 -2.462 0.753 1.356 1.00 0.00 O +HETATM 8 N1 UNL 1 -0.999 -0.940 -1.560 1.00 0.00 N +HETATM 9 H1 UNL 1 3.614 0.652 -0.157 1.00 0.00 H +HETATM 10 H2 UNL 1 2.637 1.128 1.242 1.00 0.00 H +HETATM 11 H3 UNL 1 2.903 -0.591 0.888 1.00 0.00 H +HETATM 12 H4 UNL 1 1.364 1.368 -0.898 1.00 0.00 H +HETATM 13 H5 UNL 1 1.642 -0.339 -1.254 1.00 0.00 H +HETATM 14 H6 UNL 1 0.150 0.716 1.208 1.00 0.00 H +HETATM 15 H7 UNL 1 0.363 -0.978 0.812 1.00 0.00 H +HETATM 16 H8 UNL 1 -1.177 1.049 -0.927 1.00 0.00 H +HETATM 17 H9 UNL 1 -3.272 0.465 1.826 1.00 0.00 H +HETATM 18 H10 UNL 1 -0.955 -1.870 -1.136 1.00 0.00 H +HETATM 19 H11 UNL 1 -1.902 -0.930 -2.040 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 12 13 +CONECT 3 4 14 15 +CONECT 4 5 8 16 +CONECT 5 6 6 7 +CONECT 7 17 +CONECT 8 18 19 +END diff --git a/structures_3d/SNDPXSYFESPGGJ-UHFFFAOYSA-N.sdf b/structures_3d/SNDPXSYFESPGGJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..84ae045308d464f7f7fc804fdcf81e943bb386f8 --- /dev/null +++ b/structures_3d/SNDPXSYFESPGGJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 19 18 0 0 0 0 0 0 0 0999 V2000 + 2.7322 0.3921 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4902 0.3793 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2396 0.0180 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0474 0.0618 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2703 -0.1983 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0490 -1.1357 0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4616 0.7528 1.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9993 -0.9402 -1.5595 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6138 0.6517 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6366 1.1281 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9035 -0.5906 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3641 1.3677 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6418 -0.3390 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1501 0.7160 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3626 -0.9782 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1771 1.0490 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2722 0.4654 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9554 -1.8699 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9020 -0.9298 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 7 17 1 0 + 8 18 1 0 + 8 19 1 0 +M END diff --git a/structures_3d/SNDPXSYFESPGGJ-UHFFFAOYSA-N.xyz b/structures_3d/SNDPXSYFESPGGJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4f70b38335b945e32b8e3b8d55741a70a7601c05 --- /dev/null +++ b/structures_3d/SNDPXSYFESPGGJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C 2.732164 0.392066 0.437346 +C 1.490237 0.379332 -0.440876 +C 0.239555 0.018021 0.365748 +C -1.047386 0.061784 -0.469136 +C -2.270313 -0.198313 0.420384 +O -3.049013 -1.135726 0.326074 +O -2.461583 0.752813 1.355514 +N -0.999286 -0.940218 -1.559546 +H 3.613817 0.651662 -0.156997 +H 2.636642 1.128108 1.241985 +H 2.903452 -0.590581 0.888332 +H 1.364072 1.367704 -0.897836 +H 1.641769 -0.339045 -1.254126 +H 0.150058 0.715955 1.208176 +H 0.362633 -0.978151 0.811618 +H -1.177148 1.048967 -0.927106 +H -3.272198 0.465369 1.826023 +H -0.955427 -1.869913 -1.136038 +H -1.902045 -0.929836 -2.039537 diff --git a/structures_3d/SNGREZUHAYWORS-UHFFFAOYSA-N.pdb b/structures_3d/SNGREZUHAYWORS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e20fce9c7cfd24dd8d840ca67d11152fc227378f --- /dev/null +++ b/structures_3d/SNGREZUHAYWORS-UHFFFAOYSA-N.pdb @@ -0,0 +1,37 @@ +HETATM 1 F1 UNL 1 3.034 -1.597 -1.199 1.00 0.00 F +HETATM 2 C1 UNL 1 2.844 -0.995 0.011 1.00 0.00 C +HETATM 3 C2 UNL 1 3.976 -0.039 0.345 1.00 0.00 C +HETATM 4 O1 UNL 1 4.375 0.259 1.462 1.00 0.00 O +HETATM 5 O2 UNL 1 4.565 0.522 -0.737 1.00 0.00 O +HETATM 6 C3 UNL 1 1.554 -0.194 0.014 1.00 0.00 C +HETATM 7 C4 UNL 1 0.357 -1.087 -0.242 1.00 0.00 C +HETATM 8 C5 UNL 1 -0.950 -0.361 -0.542 1.00 0.00 C +HETATM 9 C6 UNL 1 -1.454 0.560 0.548 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.754 1.277 0.237 1.00 0.00 C +HETATM 11 C8 UNL 1 -3.936 0.362 -0.017 1.00 0.00 C +HETATM 12 F2 UNL 1 -4.074 -0.572 0.950 1.00 0.00 F +HETATM 13 F3 UNL 1 -3.844 -0.283 -1.201 1.00 0.00 F +HETATM 14 F4 UNL 1 -5.097 1.063 -0.062 1.00 0.00 F +HETATM 15 F5 UNL 1 -3.046 2.094 1.303 1.00 0.00 F +HETATM 16 F6 UNL 1 -2.582 2.124 -0.820 1.00 0.00 F +HETATM 17 F7 UNL 1 -0.515 1.524 0.785 1.00 0.00 F +HETATM 18 F8 UNL 1 -1.566 -0.133 1.714 1.00 0.00 F +HETATM 19 F9 UNL 1 -0.844 0.330 -1.710 1.00 0.00 F +HETATM 20 F10 UNL 1 -1.894 -1.323 -0.772 1.00 0.00 F +HETATM 21 F11 UNL 1 0.177 -1.932 0.813 1.00 0.00 F +HETATM 22 F12 UNL 1 0.615 -1.901 -1.313 1.00 0.00 F +HETATM 23 F13 UNL 1 1.603 0.794 -0.921 1.00 0.00 F +HETATM 24 F14 UNL 1 1.409 0.431 1.215 1.00 0.00 F +HETATM 25 F15 UNL 1 2.771 -2.012 0.918 1.00 0.00 F +HETATM 26 H1 UNL 1 5.277 1.091 -0.373 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 6 25 +CONECT 3 4 4 5 +CONECT 5 26 +CONECT 6 7 23 24 +CONECT 7 8 21 22 +CONECT 8 9 19 20 +CONECT 9 10 17 18 +CONECT 10 11 15 16 +CONECT 11 12 13 14 +END diff --git a/structures_3d/SNGREZUHAYWORS-UHFFFAOYSA-N.sdf b/structures_3d/SNGREZUHAYWORS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5fa6476350ba671d2f930ab28354b481108ce8b6 --- /dev/null +++ b/structures_3d/SNGREZUHAYWORS-UHFFFAOYSA-N.sdf @@ -0,0 +1,56 @@ + + RDKit 3D + + 26 25 0 0 0 0 0 0 0 0999 V2000 + 3.0342 -1.5969 -1.1994 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8441 -0.9946 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9761 -0.0395 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3750 0.2585 1.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5648 0.5216 -0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5541 -0.1943 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3568 -1.0873 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9505 -0.3613 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4536 0.5597 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7544 1.2771 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9357 0.3618 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0744 -0.5725 0.9495 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8444 -0.2826 -1.2008 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0965 1.0634 -0.0624 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0456 2.0936 1.3032 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5817 2.1243 -0.8201 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5148 1.5245 0.7853 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5664 -0.1329 1.7143 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8445 0.3298 -1.7096 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8941 -1.3226 -0.7722 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1768 -1.9321 0.8129 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6147 -1.9011 -1.3131 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6026 0.7935 -0.9210 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4086 0.4305 1.2151 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7714 -2.0121 0.9183 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2773 1.0912 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 11 14 1 0 + 10 15 1 0 + 10 16 1 0 + 9 17 1 0 + 9 18 1 0 + 8 19 1 0 + 8 20 1 0 + 7 21 1 0 + 7 22 1 0 + 6 23 1 0 + 6 24 1 0 + 2 25 1 0 + 5 26 1 0 +M END diff --git a/structures_3d/SNGREZUHAYWORS-UHFFFAOYSA-N.xyz b/structures_3d/SNGREZUHAYWORS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1066bb4c86adf94cdba4f0cda22a9193d15b58db --- /dev/null +++ b/structures_3d/SNGREZUHAYWORS-UHFFFAOYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +F 3.034181 -1.596850 -1.199419 +C 2.844119 -0.994595 0.010933 +C 3.976063 -0.039451 0.344915 +O 4.375029 0.258536 1.461727 +O 4.564840 0.521577 -0.736681 +C 1.554083 -0.194255 0.014475 +C 0.356818 -1.087342 -0.242227 +C -0.950467 -0.361252 -0.541800 +C -1.453555 0.559728 0.548152 +C -2.754401 1.277114 0.237258 +C -3.935743 0.361806 -0.016807 +F -4.074365 -0.572495 0.949547 +F -3.844422 -0.282605 -1.200813 +F -5.096541 1.063355 -0.062369 +F -3.045558 2.093572 1.303192 +F -2.581666 2.124343 -0.820071 +F -0.514799 1.524478 0.785257 +F -1.566409 -0.132856 1.714339 +F -0.844483 0.329848 -1.709618 +F -1.894150 -1.322604 -0.772235 +F 0.176771 -1.932132 0.812877 +F 0.614698 -1.901090 -1.313113 +F 1.602581 0.793515 -0.920986 +F 1.408620 0.430527 1.215061 +F 2.771431 -2.012100 0.918283 +H 5.277324 1.091228 -0.373195 diff --git a/structures_3d/SONNWYBIRXJNDC-VIFPVBQESA-N.pdb b/structures_3d/SONNWYBIRXJNDC-VIFPVBQESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..429bee0e9399d7e20b5e7ba722bc5c16ca42bccd --- /dev/null +++ b/structures_3d/SONNWYBIRXJNDC-VIFPVBQESA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 3.404 -1.286 -0.344 1.00 0.00 C +HETATM 2 N1 UNL 1 2.142 -0.964 0.309 1.00 0.00 N +HETATM 3 C2 UNL 1 1.883 0.490 0.264 1.00 0.00 C +HETATM 4 C3 UNL 1 0.559 0.888 0.970 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.744 0.629 0.238 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.844 -0.164 -0.913 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.078 -0.359 -1.530 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.236 0.218 -1.022 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.157 1.001 0.127 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.923 1.203 0.752 1.00 0.00 C +HETATM 11 O1 UNL 1 -2.109 -1.138 -2.650 1.00 0.00 O +HETATM 12 O2 UNL 1 0.505 0.228 2.244 1.00 0.00 O +HETATM 13 H1 UNL 1 3.384 -1.007 -1.402 1.00 0.00 H +HETATM 14 H2 UNL 1 3.575 -2.366 -0.291 1.00 0.00 H +HETATM 15 H3 UNL 1 4.248 -0.787 0.143 1.00 0.00 H +HETATM 16 H4 UNL 1 2.195 -1.237 1.293 1.00 0.00 H +HETATM 17 H5 UNL 1 2.703 0.989 0.797 1.00 0.00 H +HETATM 18 H6 UNL 1 1.885 0.857 -0.769 1.00 0.00 H +HETATM 19 H7 UNL 1 0.619 1.966 1.169 1.00 0.00 H +HETATM 20 H8 UNL 1 0.029 -0.648 -1.343 1.00 0.00 H +HETATM 21 H9 UNL 1 -4.198 0.068 -1.499 1.00 0.00 H +HETATM 22 H10 UNL 1 -4.053 1.454 0.541 1.00 0.00 H +HETATM 23 H11 UNL 1 -1.880 1.811 1.654 1.00 0.00 H +HETATM 24 H12 UNL 1 -3.027 -1.199 -2.959 1.00 0.00 H +HETATM 25 H13 UNL 1 0.116 -0.647 2.058 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 16 +CONECT 3 4 17 18 +CONECT 4 5 12 19 +CONECT 5 6 10 10 +CONECT 6 7 7 20 +CONECT 7 8 11 +CONECT 8 9 9 21 +CONECT 9 10 22 +CONECT 10 23 +CONECT 11 24 +CONECT 12 25 +END diff --git a/structures_3d/SONNWYBIRXJNDC-VIFPVBQESA-N.sdf b/structures_3d/SONNWYBIRXJNDC-VIFPVBQESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..41368ef626dc2571e9ebfc890e9a98b9698d8911 --- /dev/null +++ b/structures_3d/SONNWYBIRXJNDC-VIFPVBQESA-N.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + 3.4041 -1.2863 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1424 -0.9639 0.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8833 0.4897 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5594 0.8879 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7445 0.6294 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8437 -0.1640 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0776 -0.3594 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2356 0.2178 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1566 1.0008 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9233 1.2027 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1089 -1.1378 -2.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5048 0.2281 2.2441 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3836 -1.0066 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5754 -2.3658 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2485 -0.7874 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1946 -1.2368 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7033 0.9892 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8851 0.8575 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6186 1.9655 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0292 -0.6480 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1982 0.0676 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0535 1.4541 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8798 1.8109 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0274 -1.1986 -2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1165 -0.6466 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 7 11 1 0 + 4 12 1 0 + 10 5 2 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 6 20 1 0 + 8 21 1 0 + 9 22 1 0 + 10 23 1 0 + 11 24 1 0 + 12 25 1 0 +M END diff --git a/structures_3d/SONNWYBIRXJNDC-VIFPVBQESA-N.xyz b/structures_3d/SONNWYBIRXJNDC-VIFPVBQESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d0a83984a051d9b83736fbe44e0276be3ca09f61 --- /dev/null +++ b/structures_3d/SONNWYBIRXJNDC-VIFPVBQESA-N.xyz @@ -0,0 +1,27 @@ +25 + +C 3.404073 -1.286263 -0.343532 +N 2.142420 -0.963903 0.309004 +C 1.883305 0.489749 0.264132 +C 0.559379 0.887886 0.970126 +C -0.744484 0.629426 0.238096 +C -0.843710 -0.164032 -0.912578 +C -2.077563 -0.359418 -1.530276 +C -3.235553 0.217758 -1.021659 +C -3.156553 1.000846 0.127135 +C -1.923319 1.202749 0.751505 +O -2.108888 -1.137787 -2.650476 +O 0.504844 0.228122 2.244071 +H 3.383588 -1.006590 -1.401739 +H 3.575429 -2.365841 -0.291347 +H 4.248476 -0.787405 0.143066 +H 2.194607 -1.236848 1.292662 +H 2.703281 0.989224 0.796610 +H 1.885128 0.857453 -0.768791 +H 0.618647 1.965534 1.169327 +H 0.029228 -0.648013 -1.342903 +H -4.198228 0.067579 -1.498971 +H -4.053451 1.454085 0.541251 +H -1.879763 1.810882 1.654240 +H -3.027370 -1.198604 -2.958988 +H 0.116477 -0.646592 2.058174 diff --git a/structures_3d/SOYBEXQHNURCGE-UHFFFAOYSA-N.pdb b/structures_3d/SOYBEXQHNURCGE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..95e6e54a6a911d022e58f7215798ae5db8fd3002 --- /dev/null +++ b/structures_3d/SOYBEXQHNURCGE-UHFFFAOYSA-N.pdb @@ -0,0 +1,28 @@ +HETATM 1 C1 UNL 1 3.502 0.203 0.198 1.00 0.00 C +HETATM 2 C2 UNL 1 2.098 0.396 0.736 1.00 0.00 C +HETATM 3 O1 UNL 1 1.177 -0.162 -0.198 1.00 0.00 O +HETATM 4 C3 UNL 1 -0.174 -0.020 0.247 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.089 -0.624 -0.813 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.558 -0.632 -0.402 1.00 0.00 C +HETATM 7 N1 UNL 1 -3.082 0.716 -0.215 1.00 0.00 N +HETATM 8 H1 UNL 1 3.612 0.690 -0.777 1.00 0.00 H +HETATM 9 H2 UNL 1 4.244 0.618 0.885 1.00 0.00 H +HETATM 10 H3 UNL 1 3.715 -0.861 0.048 1.00 0.00 H +HETATM 11 H4 UNL 1 1.997 -0.110 1.702 1.00 0.00 H +HETATM 12 H5 UNL 1 1.893 1.464 0.865 1.00 0.00 H +HETATM 13 H6 UNL 1 -0.397 1.043 0.393 1.00 0.00 H +HETATM 14 H7 UNL 1 -0.298 -0.547 1.201 1.00 0.00 H +HETATM 15 H8 UNL 1 -0.768 -1.653 -1.017 1.00 0.00 H +HETATM 16 H9 UNL 1 -0.957 -0.083 -1.759 1.00 0.00 H +HETATM 17 H10 UNL 1 -3.146 -1.139 -1.175 1.00 0.00 H +HETATM 18 H11 UNL 1 -2.683 -1.198 0.527 1.00 0.00 H +HETATM 19 H12 UNL 1 -4.080 0.664 -0.007 1.00 0.00 H +HETATM 20 H13 UNL 1 -3.005 1.236 -1.090 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 11 12 +CONECT 3 4 +CONECT 4 5 13 14 +CONECT 5 6 15 16 +CONECT 6 7 17 18 +CONECT 7 19 20 +END diff --git a/structures_3d/SOYBEXQHNURCGE-UHFFFAOYSA-N.sdf b/structures_3d/SOYBEXQHNURCGE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d89a298f7f71b8051cdff0e2a0c49b07a4d4c0fb --- /dev/null +++ b/structures_3d/SOYBEXQHNURCGE-UHFFFAOYSA-N.sdf @@ -0,0 +1,44 @@ + + RDKit 3D + + 20 19 0 0 0 0 0 0 0 0999 V2000 + 3.5020 0.2029 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0982 0.3957 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1770 -0.1623 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1743 -0.0201 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0888 -0.6236 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5578 -0.6318 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0824 0.7163 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6116 0.6900 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2441 0.6179 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7148 -0.8608 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9974 -0.1100 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8929 1.4640 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3969 1.0428 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2977 -0.5469 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7685 -1.6532 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9575 -0.0835 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1457 -1.1388 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6835 -1.1980 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0795 0.6636 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0054 1.2358 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 6 17 1 0 + 6 18 1 0 + 7 19 1 0 + 7 20 1 0 +M END diff --git a/structures_3d/SOYBEXQHNURCGE-UHFFFAOYSA-N.xyz b/structures_3d/SOYBEXQHNURCGE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d5faca1d4b310aaf6dc86d99507060ed24cc807c --- /dev/null +++ b/structures_3d/SOYBEXQHNURCGE-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 3.502002 0.202861 0.197637 +C 2.098241 0.395684 0.735802 +O 1.177044 -0.162290 -0.198415 +C -0.174345 -0.020102 0.247468 +C -1.088788 -0.623635 -0.812505 +C -2.557808 -0.631754 -0.402128 +N -3.082412 0.716332 -0.214931 +H 3.611634 0.690029 -0.776917 +H 4.244079 0.617898 0.885363 +H 3.714752 -0.860798 0.047731 +H 1.997365 -0.110000 1.702371 +H 1.892902 1.463950 0.865340 +H -0.396929 1.042812 0.392642 +H -0.297681 -0.546906 1.200651 +H -0.768490 -1.653241 -1.017064 +H -0.957467 -0.083491 -1.759038 +H -3.145720 -1.138781 -1.175163 +H -2.683483 -1.197970 0.527098 +H -4.079504 0.663574 -0.007155 +H -3.005395 1.235828 -1.089695 diff --git a/structures_3d/SQHOAFZGYFNDQX-UHFFFAOYSA-N.pdb b/structures_3d/SQHOAFZGYFNDQX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9623416e6fc5a8f1d83d85f9e43cd997d8fe3ed9 --- /dev/null +++ b/structures_3d/SQHOAFZGYFNDQX-UHFFFAOYSA-N.pdb @@ -0,0 +1,67 @@ +HETATM 1 C1 UNL 1 6.894 2.032 -0.160 1.00 0.00 C +HETATM 2 C2 UNL 1 5.400 1.780 -0.298 1.00 0.00 C +HETATM 3 N1 UNL 1 5.112 0.380 -0.009 1.00 0.00 N +HETATM 4 C3 UNL 1 3.816 -0.130 -0.144 1.00 0.00 C +HETATM 5 C4 UNL 1 2.680 0.695 -0.159 1.00 0.00 C +HETATM 6 C5 UNL 1 1.374 0.176 -0.225 1.00 0.00 C +HETATM 7 C6 UNL 1 1.179 -1.204 -0.256 1.00 0.00 C +HETATM 8 C7 UNL 1 2.300 -2.038 -0.202 1.00 0.00 C +HETATM 9 C8 UNL 1 3.607 -1.524 -0.125 1.00 0.00 C +HETATM 10 C9 UNL 1 4.754 -2.497 -0.036 1.00 0.00 C +HETATM 11 N2 UNL 1 -0.070 -1.837 -0.323 1.00 0.00 N +HETATM 12 C10 UNL 1 -1.170 -1.160 -0.327 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.421 -1.959 -0.388 1.00 0.00 C +HETATM 14 C12 UNL 1 -3.657 -1.440 -0.364 1.00 0.00 C +HETATM 15 C13 UNL 1 -3.817 0.044 -0.273 1.00 0.00 C +HETATM 16 N3 UNL 1 -4.988 0.592 -0.217 1.00 0.00 N1+ +HETATM 17 C14 UNL 1 -5.338 2.034 -0.120 1.00 0.00 C +HETATM 18 C15 UNL 1 -6.843 2.182 -0.024 1.00 0.00 C +HETATM 19 C16 UNL 1 -2.574 0.858 -0.253 1.00 0.00 C +HETATM 20 C17 UNL 1 -1.349 0.313 -0.277 1.00 0.00 C +HETATM 21 S1 UNL 1 0.032 1.343 -0.261 1.00 0.00 S +HETATM 22 C18 UNL 1 -4.857 -2.342 -0.428 1.00 0.00 C +HETATM 23 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 24 H1 UNL 1 7.241 1.790 0.850 1.00 0.00 H +HETATM 25 H2 UNL 1 7.463 1.418 -0.866 1.00 0.00 H +HETATM 26 H3 UNL 1 7.123 3.083 -0.359 1.00 0.00 H +HETATM 27 H4 UNL 1 4.874 2.433 0.406 1.00 0.00 H +HETATM 28 H5 UNL 1 5.085 2.033 -1.317 1.00 0.00 H +HETATM 29 H6 UNL 1 5.811 -0.250 -0.398 1.00 0.00 H +HETATM 30 H7 UNL 1 2.802 1.774 -0.117 1.00 0.00 H +HETATM 31 H8 UNL 1 2.143 -3.115 -0.207 1.00 0.00 H +HETATM 32 H9 UNL 1 5.379 -2.274 0.835 1.00 0.00 H +HETATM 33 H10 UNL 1 4.401 -3.528 0.075 1.00 0.00 H +HETATM 34 H11 UNL 1 5.361 -2.449 -0.946 1.00 0.00 H +HETATM 35 H12 UNL 1 -2.258 -3.034 -0.449 1.00 0.00 H +HETATM 36 H13 UNL 1 -5.803 -0.027 -0.239 1.00 0.00 H +HETATM 37 H14 UNL 1 -4.955 2.530 -1.017 1.00 0.00 H +HETATM 38 H15 UNL 1 -4.851 2.439 0.772 1.00 0.00 H +HETATM 39 H16 UNL 1 -7.115 3.240 0.049 1.00 0.00 H +HETATM 40 H17 UNL 1 -7.240 1.670 0.860 1.00 0.00 H +HETATM 41 H18 UNL 1 -7.344 1.765 -0.905 1.00 0.00 H +HETATM 42 H19 UNL 1 -2.667 1.940 -0.218 1.00 0.00 H +HETATM 43 H20 UNL 1 -4.577 -3.399 -0.503 1.00 0.00 H +HETATM 44 H21 UNL 1 -5.470 -2.232 0.473 1.00 0.00 H +HETATM 45 H22 UNL 1 -5.470 -2.105 -1.304 1.00 0.00 H +CONECT 1 2 24 25 26 +CONECT 2 3 27 28 +CONECT 3 4 29 +CONECT 4 5 9 9 +CONECT 5 6 6 30 +CONECT 6 7 21 +CONECT 7 8 8 11 +CONECT 8 9 31 +CONECT 9 10 +CONECT 10 32 33 34 +CONECT 11 12 12 +CONECT 12 13 20 +CONECT 13 14 14 35 +CONECT 14 15 22 +CONECT 15 16 16 19 +CONECT 16 17 36 +CONECT 17 18 37 38 +CONECT 18 39 40 41 +CONECT 19 20 20 42 +CONECT 20 21 +CONECT 22 43 44 45 +END diff --git a/structures_3d/SQHOAFZGYFNDQX-UHFFFAOYSA-N.sdf b/structures_3d/SQHOAFZGYFNDQX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..73ba75fa6cb70c04106f787a7d160788fcce47a5 --- /dev/null +++ b/structures_3d/SQHOAFZGYFNDQX-UHFFFAOYSA-N.sdf @@ -0,0 +1,97 @@ + + RDKit 3D + + 45 46 0 0 0 0 0 0 0 0999 V2000 + 6.8938 2.0320 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4002 1.7800 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1125 0.3796 -0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8157 -0.1305 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6803 0.6947 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3739 0.1761 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1791 -1.2043 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2996 -2.0375 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6071 -1.5238 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7541 -2.4970 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0700 -1.8371 -0.3228 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1697 -1.1602 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4207 -1.9589 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6566 -1.4400 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8169 0.0441 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9877 0.5921 -0.2172 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3377 2.0335 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8435 2.1823 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5739 0.8582 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3494 0.3133 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0317 1.3430 -0.2607 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8574 -2.3423 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2406 1.7900 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4634 1.4181 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1230 3.0834 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8737 2.4330 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0853 2.0326 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8111 -0.2495 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8022 1.7735 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1430 -3.1149 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3788 -2.2742 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4011 -3.5279 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3610 -2.4492 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2578 -3.0339 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8032 -0.0272 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9554 2.5301 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8506 2.4386 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1145 3.2403 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2395 1.6700 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3436 1.7648 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6667 1.9404 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5765 -3.3986 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4696 -2.2316 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4702 -2.1052 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 7 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 3 + 16 17 1 0 + 17 18 1 0 + 15 19 1 0 + 19 20 2 0 + 20 21 1 0 + 14 22 1 0 + 9 4 2 0 + 21 6 1 0 + 20 12 1 0 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 2 27 1 0 + 2 28 1 0 + 3 29 1 0 + 5 30 1 0 + 8 31 1 0 + 10 32 1 0 + 10 33 1 0 + 10 34 1 0 + 13 35 1 0 + 16 36 1 0 + 17 37 1 0 + 17 38 1 0 + 18 39 1 0 + 18 40 1 0 + 18 41 1 0 + 19 42 1 0 + 22 43 1 0 + 22 44 1 0 + 22 45 1 0 +M CHG 2 16 1 23 -1 +M END diff --git a/structures_3d/SQHOAFZGYFNDQX-UHFFFAOYSA-N.xyz b/structures_3d/SQHOAFZGYFNDQX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7697e8ff795c5336311243685de107273b62f891 --- /dev/null +++ b/structures_3d/SQHOAFZGYFNDQX-UHFFFAOYSA-N.xyz @@ -0,0 +1,47 @@ +45 + +C 6.893794 2.032034 -0.160002 +C 5.400184 1.779988 -0.298170 +N 5.112497 0.379565 -0.009205 +C 3.815691 -0.130485 -0.143997 +C 2.680303 0.694726 -0.158987 +C 1.373915 0.176087 -0.225401 +C 1.179124 -1.204264 -0.255501 +C 2.299649 -2.037535 -0.201530 +C 3.607106 -1.523793 -0.124921 +C 4.754062 -2.496960 -0.035826 +N -0.070045 -1.837076 -0.322841 +C -1.169684 -1.160182 -0.326675 +C -2.420712 -1.958878 -0.387600 +C -3.656566 -1.440046 -0.364187 +C -3.816926 0.044107 -0.273041 +N -4.987651 0.592068 -0.217158 +C -5.337696 2.033549 -0.120354 +C -6.843496 2.182312 -0.023712 +C -2.573904 0.858226 -0.252887 +C -1.349398 0.313271 -0.277048 +S 0.031684 1.343015 -0.260701 +C -4.857437 -2.342309 -0.427728 +Cl 0.000000 0.000000 0.000000 +H 7.240641 1.790023 0.850229 +H 7.463449 1.418090 -0.865731 +H 7.123040 3.083382 -0.359298 +H 4.873692 2.433042 0.406481 +H 5.085266 2.032551 -1.317166 +H 5.811061 -0.249547 -0.398042 +H 2.802158 1.773545 -0.117310 +H 2.143019 -3.114946 -0.207432 +H 5.378834 -2.274247 0.835270 +H 4.401088 -3.527851 0.075297 +H 5.361029 -2.449227 -0.945543 +H -2.257815 -3.033854 -0.448758 +H -5.803192 -0.027239 -0.239430 +H -4.955428 2.530099 -1.017266 +H -4.850627 2.438583 0.771777 +H -7.114518 3.240336 0.048934 +H -7.239509 1.670018 0.860212 +H -7.343595 1.764822 -0.904741 +H -2.666735 1.940368 -0.217964 +H -4.576524 -3.398557 -0.503176 +H -5.469647 -2.231564 0.473329 +H -5.470181 -2.105245 -1.303720 diff --git a/structures_3d/SRFSMBZBBSVMKO-UHFFFAOYSA-L.pdb b/structures_3d/SRFSMBZBBSVMKO-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e0aa8e6bcc4fcf043a63eaea7f85d62194a4f13f --- /dev/null +++ b/structures_3d/SRFSMBZBBSVMKO-UHFFFAOYSA-L.pdb @@ -0,0 +1,55 @@ +HETATM 1 C1 UNL 1 4.013 1.382 -1.360 1.00 0.00 C +HETATM 2 N1 UNL 1 3.539 0.213 -0.481 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 2.097 0.511 -0.031 1.00 0.00 C +HETATM 4 C3 UNL 1 1.468 -0.605 0.811 1.00 0.00 C +HETATM 5 C4 UNL 1 0.098 -0.229 1.404 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.059 -0.213 0.392 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.398 0.008 1.117 1.00 0.00 C +HETATM 8 N2 UNL 1 -3.629 -0.026 0.198 1.00 0.00 N1+ +HETATM 9 C7 UNL 1 -3.586 1.063 -0.866 1.00 0.00 C +HETATM 10 C8 UNL 1 -4.870 0.227 1.076 1.00 0.00 C +HETATM 11 C9 UNL 1 -3.808 -1.388 -0.467 1.00 0.00 C +HETATM 12 C10 UNL 1 3.633 -1.065 -1.309 1.00 0.00 C +HETATM 13 C11 UNL 1 4.497 0.114 0.708 1.00 0.00 C +HETATM 14 H1 UNL 1 5.040 1.184 -1.680 1.00 0.00 H +HETATM 15 H2 UNL 1 3.349 1.450 -2.227 1.00 0.00 H +HETATM 16 H3 UNL 1 3.966 2.299 -0.765 1.00 0.00 H +HETATM 17 H4 UNL 1 2.132 1.449 0.536 1.00 0.00 H +HETATM 18 H5 UNL 1 1.510 0.677 -0.942 1.00 0.00 H +HETATM 19 H6 UNL 1 2.123 -0.845 1.654 1.00 0.00 H +HETATM 20 H7 UNL 1 1.359 -1.521 0.219 1.00 0.00 H +HETATM 21 H8 UNL 1 -0.136 -0.965 2.184 1.00 0.00 H +HETATM 22 H9 UNL 1 0.167 0.745 1.905 1.00 0.00 H +HETATM 23 H10 UNL 1 -0.884 0.581 -0.341 1.00 0.00 H +HETATM 24 H11 UNL 1 -1.068 -1.167 -0.145 1.00 0.00 H +HETATM 25 H12 UNL 1 -2.552 -0.767 1.877 1.00 0.00 H +HETATM 26 H13 UNL 1 -2.399 0.986 1.614 1.00 0.00 H +HETATM 27 H14 UNL 1 -3.423 2.025 -0.370 1.00 0.00 H +HETATM 28 H15 UNL 1 -2.771 0.844 -1.561 1.00 0.00 H +HETATM 29 H16 UNL 1 -4.539 1.064 -1.402 1.00 0.00 H +HETATM 30 H17 UNL 1 -4.763 1.209 1.547 1.00 0.00 H +HETATM 31 H18 UNL 1 -5.758 0.204 0.437 1.00 0.00 H +HETATM 32 H19 UNL 1 -4.922 -0.561 1.833 1.00 0.00 H +HETATM 33 H20 UNL 1 -4.766 -1.392 -0.995 1.00 0.00 H +HETATM 34 H21 UNL 1 -2.994 -1.541 -1.180 1.00 0.00 H +HETATM 35 H22 UNL 1 -3.795 -2.157 0.310 1.00 0.00 H +HETATM 36 H23 UNL 1 4.652 -1.151 -1.699 1.00 0.00 H +HETATM 37 H24 UNL 1 2.913 -0.997 -2.129 1.00 0.00 H +HETATM 38 H25 UNL 1 3.410 -1.920 -0.666 1.00 0.00 H +HETATM 39 H26 UNL 1 4.259 -0.784 1.282 1.00 0.00 H +HETATM 40 H27 UNL 1 5.519 0.044 0.323 1.00 0.00 H +HETATM 41 H28 UNL 1 4.379 1.012 1.321 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 12 13 +CONECT 3 4 17 18 +CONECT 4 5 19 20 +CONECT 5 6 21 22 +CONECT 6 7 23 24 +CONECT 7 8 25 26 +CONECT 8 9 10 11 +CONECT 9 27 28 29 +CONECT 10 30 31 32 +CONECT 11 33 34 35 +CONECT 12 36 37 38 +CONECT 13 39 40 41 +END diff --git a/structures_3d/SRFSMBZBBSVMKO-UHFFFAOYSA-L.sdf b/structures_3d/SRFSMBZBBSVMKO-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9900cd8ccf976939057bcd4725ea8d741d2de85a --- /dev/null +++ b/structures_3d/SRFSMBZBBSVMKO-UHFFFAOYSA-L.sdf @@ -0,0 +1,87 @@ + + RDKit 3D + + 41 40 0 0 0 0 0 0 0 0999 V2000 + 4.0128 1.3820 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5386 0.2132 -0.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0968 0.5110 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4676 -0.6049 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0985 -0.2286 1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0588 -0.2129 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3982 0.0085 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6290 -0.0257 0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5856 1.0635 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8705 0.2273 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8082 -1.3877 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6332 -1.0647 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4971 0.1144 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0400 1.1841 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3488 1.4503 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9664 2.2991 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1318 1.4488 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5097 0.6767 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1228 -0.8451 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3593 -1.5206 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1360 -0.9652 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1670 0.7447 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8838 0.5806 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0678 -1.1665 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5520 -0.7668 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3995 0.9860 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4230 2.0248 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7714 0.8437 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5394 1.0641 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7632 1.2090 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7583 0.2040 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9222 -0.5610 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7664 -1.3922 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9943 -1.5415 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7948 -2.1569 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6521 -1.1514 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9129 -0.9969 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4098 -1.9196 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2594 -0.7841 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5191 0.0445 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3788 1.0121 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 8 11 1 0 + 2 12 1 0 + 2 13 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 6 23 1 0 + 6 24 1 0 + 7 25 1 0 + 7 26 1 0 + 9 27 1 0 + 9 28 1 0 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 10 32 1 0 + 11 33 1 0 + 11 34 1 0 + 11 35 1 0 + 12 36 1 0 + 12 37 1 0 + 12 38 1 0 + 13 39 1 0 + 13 40 1 0 + 13 41 1 0 +M CHG 2 2 1 8 1 +M END diff --git a/structures_3d/SRFSMBZBBSVMKO-UHFFFAOYSA-L.xyz b/structures_3d/SRFSMBZBBSVMKO-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d580897fcc27f5d09bd834de65a08d0b5ccf3e91 --- /dev/null +++ b/structures_3d/SRFSMBZBBSVMKO-UHFFFAOYSA-L.xyz @@ -0,0 +1,43 @@ +41 + +C 4.012760 1.382020 -1.359823 +N 3.538551 0.213180 -0.480992 +C 2.096805 0.510952 -0.031319 +C 1.467579 -0.604855 0.810628 +C 0.098452 -0.228553 1.404234 +C -1.058781 -0.212877 0.391846 +C -2.398224 0.008496 1.116766 +N -3.629000 -0.025720 0.198417 +C -3.585605 1.063462 -0.865837 +C -4.870489 0.227260 1.075761 +C -3.808182 -1.387748 -0.466938 +C 3.633226 -1.064731 -1.308925 +C 4.497118 0.114449 0.707720 +H 5.040031 1.184077 -1.680152 +H 3.348804 1.450334 -2.226614 +H 3.966377 2.299138 -0.765202 +H 2.131756 1.448761 0.535564 +H 1.509685 0.676713 -0.941929 +H 2.122791 -0.845055 1.654256 +H 1.359268 -1.520639 0.219464 +H -0.136022 -0.965229 2.183599 +H 0.167028 0.744704 1.905271 +H -0.883805 0.580597 -0.341370 +H -1.067758 -1.166520 -0.145306 +H -2.551993 -0.766835 1.877065 +H -2.399458 0.985974 1.614197 +H -3.423034 2.024751 -0.370151 +H -2.771376 0.843733 -1.560956 +H -4.539446 1.064133 -1.402154 +H -4.763222 1.208952 1.546525 +H -5.758345 0.204033 0.436812 +H -4.922217 -0.560982 1.832626 +H -4.766412 -1.392168 -0.995415 +H -2.994250 -1.541458 -1.179583 +H -3.794832 -2.156893 0.310469 +H 4.652115 -1.151391 -1.698525 +H 2.912908 -0.996933 -2.129095 +H 3.409841 -1.919578 -0.665668 +H 4.259438 -0.784133 1.281677 +H 5.519071 0.044485 0.322595 +H 4.378849 1.012095 1.321104 diff --git a/structures_3d/SSVPQNJOIIIJJV-UHFFFAOYSA-L.pdb b/structures_3d/SSVPQNJOIIIJJV-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a9fe6603ee3242799a255b86cbbc3fb1ea4f7e45 --- /dev/null +++ b/structures_3d/SSVPQNJOIIIJJV-UHFFFAOYSA-L.pdb @@ -0,0 +1,103 @@ +HETATM 1 B1 UNL 1 7.423 -1.097 1.897 1.00 0.00 B +HETATM 2 C1 UNL 1 8.107 0.271 1.540 1.00 0.00 C +HETATM 3 C2 UNL 1 8.870 0.874 2.519 1.00 0.00 C +HETATM 4 C3 UNL 1 9.475 2.073 2.219 1.00 0.00 C +HETATM 5 C4 UNL 1 9.312 2.638 0.972 1.00 0.00 C +HETATM 6 C5 UNL 1 8.551 2.049 -0.026 1.00 0.00 C +HETATM 7 C6 UNL 1 7.945 0.847 0.277 1.00 0.00 C +HETATM 8 C7 UNL 1 7.108 0.127 -0.710 1.00 0.00 C +HETATM 9 N1 UNL 1 5.704 0.244 -0.466 1.00 0.00 N +HETATM 10 C8 UNL 1 4.988 -0.513 -1.499 1.00 0.00 C +HETATM 11 C9 UNL 1 3.514 -0.432 -1.312 1.00 0.00 C +HETATM 12 C10 UNL 1 2.797 -1.325 -0.552 1.00 0.00 C +HETATM 13 C11 UNL 1 1.423 -1.238 -0.387 1.00 0.00 C +HETATM 14 C12 UNL 1 0.732 -0.218 -1.006 1.00 0.00 C +HETATM 15 C13 UNL 1 1.443 0.682 -1.771 1.00 0.00 C +HETATM 16 C14 UNL 1 2.811 0.589 -1.930 1.00 0.00 C +HETATM 17 C15 UNL 1 -0.711 -0.042 -0.893 1.00 0.00 C +HETATM 18 O1 UNL 1 -1.310 0.912 -1.493 1.00 0.00 O +HETATM 19 N2 UNL 1 -1.541 -0.902 -0.121 1.00 0.00 N +HETATM 20 C16 UNL 1 -2.961 -0.653 -0.066 1.00 0.00 C +HETATM 21 C17 UNL 1 -3.828 -1.232 -0.985 1.00 0.00 C +HETATM 22 C18 UNL 1 -5.193 -0.941 -0.868 1.00 0.00 C +HETATM 23 C19 UNL 1 -5.648 -0.097 0.144 1.00 0.00 C +HETATM 24 C20 UNL 1 -4.784 0.479 1.059 1.00 0.00 C +HETATM 25 C21 UNL 1 -3.429 0.181 0.930 1.00 0.00 C +HETATM 26 C22 UNL 1 -5.214 1.371 2.137 1.00 0.00 C +HETATM 27 P1 UNL 1 -5.624 0.558 3.679 1.00 0.00 P +HETATM 28 O2 UNL 1 -4.618 -0.495 4.075 1.00 0.00 O +HETATM 29 O3 UNL 1 -5.578 1.753 4.903 1.00 0.00 O1- +HETATM 30 O4 UNL 1 -7.142 -0.138 3.713 1.00 0.00 O +HETATM 31 C23 UNL 1 -7.952 0.410 4.716 1.00 0.00 C +HETATM 32 C24 UNL 1 -6.109 -1.556 -1.839 1.00 0.00 C +HETATM 33 P2 UNL 1 -6.388 -0.597 -3.323 1.00 0.00 P +HETATM 34 O5 UNL 1 -6.248 0.887 -3.128 1.00 0.00 O +HETATM 35 O6 UNL 1 -5.191 -1.054 -4.460 1.00 0.00 O1- +HETATM 36 O7 UNL 1 -7.861 -1.037 -4.024 1.00 0.00 O +HETATM 37 C25 UNL 1 -8.885 -0.157 -3.780 1.00 0.00 C +HETATM 38 O8 UNL 1 6.939 -1.319 3.258 1.00 0.00 O +HETATM 39 O9 UNL 1 7.942 -2.258 1.144 1.00 0.00 O +HETATM 40 H1 UNL 1 8.970 0.393 3.486 1.00 0.00 H +HETATM 41 H2 UNL 1 10.080 2.556 2.991 1.00 0.00 H +HETATM 42 H3 UNL 1 9.793 3.580 0.751 1.00 0.00 H +HETATM 43 H4 UNL 1 8.422 2.485 -0.999 1.00 0.00 H +HETATM 44 H5 UNL 1 7.342 0.495 -1.748 1.00 0.00 H +HETATM 45 H6 UNL 1 7.432 -0.933 -0.712 1.00 0.00 H +HETATM 46 H7 UNL 1 5.425 1.234 -0.615 1.00 0.00 H +HETATM 47 H8 UNL 1 5.234 -0.140 -2.519 1.00 0.00 H +HETATM 48 H9 UNL 1 5.336 -1.577 -1.508 1.00 0.00 H +HETATM 49 H10 UNL 1 3.354 -2.129 -0.065 1.00 0.00 H +HETATM 50 H11 UNL 1 0.888 -1.956 0.218 1.00 0.00 H +HETATM 51 H12 UNL 1 0.950 1.513 -2.287 1.00 0.00 H +HETATM 52 H13 UNL 1 3.375 1.292 -2.529 1.00 0.00 H +HETATM 53 H14 UNL 1 -1.127 -1.699 0.395 1.00 0.00 H +HETATM 54 H15 UNL 1 -3.446 -1.882 -1.759 1.00 0.00 H +HETATM 55 H16 UNL 1 -6.723 0.122 0.225 1.00 0.00 H +HETATM 56 H17 UNL 1 -2.745 0.625 1.638 1.00 0.00 H +HETATM 57 H18 UNL 1 -4.370 2.086 2.341 1.00 0.00 H +HETATM 58 H19 UNL 1 -6.101 1.944 1.798 1.00 0.00 H +HETATM 59 H20 UNL 1 -7.399 0.304 5.672 1.00 0.00 H +HETATM 60 H21 UNL 1 -8.901 -0.163 4.753 1.00 0.00 H +HETATM 61 H22 UNL 1 -8.177 1.479 4.515 1.00 0.00 H +HETATM 62 H23 UNL 1 -7.106 -1.674 -1.321 1.00 0.00 H +HETATM 63 H24 UNL 1 -5.825 -2.596 -2.105 1.00 0.00 H +HETATM 64 H25 UNL 1 -8.652 0.584 -2.988 1.00 0.00 H +HETATM 65 H26 UNL 1 -9.753 -0.752 -3.370 1.00 0.00 H +HETATM 66 H27 UNL 1 -9.297 0.300 -4.707 1.00 0.00 H +HETATM 67 H28 UNL 1 6.979 -2.282 3.497 1.00 0.00 H +HETATM 68 H29 UNL 1 7.172 -2.850 0.909 1.00 0.00 H +CONECT 1 2 38 39 +CONECT 2 3 3 7 +CONECT 3 4 40 +CONECT 4 5 5 41 +CONECT 5 6 42 +CONECT 6 7 7 43 +CONECT 7 8 +CONECT 8 9 44 45 +CONECT 9 10 46 +CONECT 10 11 47 48 +CONECT 11 12 16 16 +CONECT 12 13 13 49 +CONECT 13 14 50 +CONECT 14 15 15 17 +CONECT 15 16 51 +CONECT 16 52 +CONECT 17 18 18 19 +CONECT 19 20 53 +CONECT 20 21 21 25 +CONECT 21 22 54 +CONECT 22 23 23 32 +CONECT 23 24 55 +CONECT 24 25 25 26 +CONECT 25 56 +CONECT 26 27 57 58 +CONECT 27 28 28 29 30 +CONECT 30 31 +CONECT 31 59 60 61 +CONECT 32 33 62 63 +CONECT 33 34 34 35 36 +CONECT 36 37 +CONECT 37 64 65 66 +CONECT 38 67 +CONECT 39 68 +END diff --git a/structures_3d/SSVPQNJOIIIJJV-UHFFFAOYSA-L.sdf b/structures_3d/SSVPQNJOIIIJJV-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cbe26545a1c435c7241f5db8f8f711b0f9030dd2 --- /dev/null +++ b/structures_3d/SSVPQNJOIIIJJV-UHFFFAOYSA-L.sdf @@ -0,0 +1,144 @@ + + RDKit 3D + + 68 70 0 0 0 0 0 0 0 0999 V2000 + 7.4234 -1.0974 1.8975 B 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1075 0.2714 1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8698 0.8742 2.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4753 2.0735 2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3120 2.6375 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5506 2.0490 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9447 0.8472 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1076 0.1272 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7039 0.2437 -0.4657 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9884 -0.5128 -1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5145 -0.4323 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7966 -1.3247 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4228 -1.2382 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7316 -0.2178 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4433 0.6819 -1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8111 0.5891 -1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7115 -0.0423 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3101 0.9118 -1.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5415 -0.9017 -0.1215 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9609 -0.6528 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8285 -1.2317 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1927 -0.9415 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6480 -0.0972 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7837 0.4790 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4294 0.1807 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2141 1.3708 2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6239 0.5582 3.6793 P 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6178 -0.4950 4.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5779 1.7528 4.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1420 -0.1379 3.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9523 0.4102 4.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1093 -1.5561 -1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3876 -0.5967 -3.3232 P 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2479 0.8868 -3.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1907 -1.0545 -4.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8611 -1.0368 -4.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8847 -0.1570 -3.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9389 -1.3190 3.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9422 -2.2582 1.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9699 0.3931 3.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0801 2.5557 2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7935 3.5802 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4215 2.4855 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3423 0.4948 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4324 -0.9333 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4254 1.2343 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2340 -0.1405 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3363 -1.5773 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3538 -2.1292 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8880 -1.9564 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9499 1.5131 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3753 1.2918 -2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1266 -1.6991 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4460 -1.8820 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7229 0.1218 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7455 0.6245 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3699 2.0862 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1008 1.9441 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3993 0.3036 5.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9010 -0.1627 4.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1768 1.4790 4.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1056 -1.6744 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8251 -2.5960 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6518 0.5837 -2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7534 -0.7516 -3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2966 0.3003 -4.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9788 -2.2825 3.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1716 -2.8501 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 24 26 1 0 + 26 27 1 0 + 27 28 2 0 + 27 29 1 0 + 27 30 1 0 + 30 31 1 0 + 22 32 1 0 + 32 33 1 0 + 33 34 2 0 + 33 35 1 0 + 33 36 1 0 + 36 37 1 0 + 1 38 1 0 + 1 39 1 0 + 7 2 1 0 + 16 11 2 0 + 25 20 1 0 + 3 40 1 0 + 4 41 1 0 + 5 42 1 0 + 6 43 1 0 + 8 44 1 0 + 8 45 1 0 + 9 46 1 0 + 10 47 1 0 + 10 48 1 0 + 12 49 1 0 + 13 50 1 0 + 15 51 1 0 + 16 52 1 0 + 19 53 1 0 + 21 54 1 0 + 23 55 1 0 + 25 56 1 0 + 26 57 1 0 + 26 58 1 0 + 31 59 1 0 + 31 60 1 0 + 31 61 1 0 + 32 62 1 0 + 32 63 1 0 + 37 64 1 0 + 37 65 1 0 + 37 66 1 0 + 38 67 1 0 + 39 68 1 0 +M CHG 2 29 -1 35 -1 +M END diff --git a/structures_3d/SSVPQNJOIIIJJV-UHFFFAOYSA-L.xyz b/structures_3d/SSVPQNJOIIIJJV-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4c735df0be1c2e15861599cf2851309c6244e185 --- /dev/null +++ b/structures_3d/SSVPQNJOIIIJJV-UHFFFAOYSA-L.xyz @@ -0,0 +1,70 @@ +68 + +B 7.423380 -1.097371 1.897470 +C 8.107499 0.271391 1.539805 +C 8.869807 0.874212 2.518912 +C 9.475332 2.073473 2.219285 +C 9.312020 2.637509 0.972490 +C 8.550587 2.049022 -0.026000 +C 7.944713 0.847225 0.276834 +C 7.107592 0.127216 -0.709981 +N 5.703866 0.243741 -0.465683 +C 4.988403 -0.512822 -1.498796 +C 3.514461 -0.432254 -1.312155 +C 2.796625 -1.324744 -0.551596 +C 1.422777 -1.238247 -0.386547 +C 0.731621 -0.217820 -1.006078 +C 1.443343 0.681898 -1.770795 +C 2.811052 0.589078 -1.930256 +C -0.711486 -0.042258 -0.892529 +O -1.310143 0.911840 -1.493076 +N -1.541494 -0.901712 -0.121454 +C -2.960935 -0.652821 -0.065996 +C -3.828465 -1.231750 -0.985255 +C -5.192728 -0.941456 -0.867745 +C -5.648019 -0.097196 0.144255 +C -4.783686 0.479012 1.059362 +C -3.429426 0.180659 0.929572 +C -5.214063 1.370778 2.137320 +P -5.623945 0.558165 3.679269 +O -4.617821 -0.494982 4.075304 +O -5.577886 1.752770 4.902999 +O -7.142022 -0.137895 3.712971 +C -7.952324 0.410220 4.716062 +C -6.109281 -1.556090 -1.839443 +P -6.387564 -0.596653 -3.323153 +O -6.247924 0.886830 -3.127927 +O -5.190744 -1.054486 -4.460337 +O -7.861123 -1.036757 -4.024162 +C -8.884701 -0.156972 -3.779823 +O 6.938921 -1.318994 3.257976 +O 7.942249 -2.258188 1.144044 +H 8.969926 0.393084 3.486055 +H 10.080118 2.555661 2.991260 +H 9.793499 3.580199 0.751035 +H 8.421520 2.485461 -0.998654 +H 7.342277 0.494835 -1.747649 +H 7.432440 -0.933272 -0.711674 +H 5.425418 1.234323 -0.615125 +H 5.234022 -0.140488 -2.518706 +H 5.336295 -1.577323 -1.507540 +H 3.353752 -2.129219 -0.065374 +H 0.887990 -1.956447 0.218370 +H 0.949896 1.513090 -2.287099 +H 3.375315 1.291763 -2.529137 +H -1.126594 -1.699129 0.394872 +H -3.446008 -1.882044 -1.758696 +H -6.722905 0.121784 0.224816 +H -2.745497 0.624513 1.638289 +H -4.369946 2.086170 2.340520 +H -6.100755 1.944061 1.797729 +H -7.399277 0.303560 5.672077 +H -8.901023 -0.162691 4.753215 +H -8.176849 1.479026 4.515311 +H -7.105633 -1.674380 -1.320569 +H -5.825133 -2.595982 -2.104614 +H -8.651777 0.583653 -2.987745 +H -9.753365 -0.751561 -3.370079 +H -9.296612 0.300341 -4.706559 +H 6.978808 -2.282498 3.497475 +H 7.171630 -2.850062 0.908715 diff --git a/structures_3d/STKYPAFSDFAEPH-LURJTMIESA-N.pdb b/structures_3d/STKYPAFSDFAEPH-LURJTMIESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9fb3aff1dc538eef7024cc9cf210f0c224fe0310 --- /dev/null +++ b/structures_3d/STKYPAFSDFAEPH-LURJTMIESA-N.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 -2.244 1.562 -1.253 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.029 0.636 -1.157 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.393 -0.755 -1.688 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.432 0.621 0.266 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.321 -0.102 1.284 1.00 0.00 C +HETATM 6 O1 UNL 1 -1.252 -1.280 1.605 1.00 0.00 O +HETATM 7 O2 UNL 1 -2.271 0.691 1.820 1.00 0.00 O +HETATM 8 N1 UNL 1 0.883 -0.021 0.270 1.00 0.00 N +HETATM 9 C6 UNL 1 1.847 0.326 1.192 1.00 0.00 C +HETATM 10 O3 UNL 1 1.767 1.308 1.924 1.00 0.00 O +HETATM 11 C7 UNL 1 3.036 -0.643 1.244 1.00 0.00 C +HETATM 12 N2 UNL 1 2.987 -1.619 0.133 1.00 0.00 N +HETATM 13 H1 UNL 1 -2.566 1.666 -2.295 1.00 0.00 H +HETATM 14 H2 UNL 1 -2.003 2.563 -0.880 1.00 0.00 H +HETATM 15 H3 UNL 1 -3.094 1.178 -0.681 1.00 0.00 H +HETATM 16 H4 UNL 1 -0.262 1.046 -1.830 1.00 0.00 H +HETATM 17 H5 UNL 1 -0.530 -1.427 -1.673 1.00 0.00 H +HETATM 18 H6 UNL 1 -2.196 -1.215 -1.104 1.00 0.00 H +HETATM 19 H7 UNL 1 -1.737 -0.689 -2.726 1.00 0.00 H +HETATM 20 H8 UNL 1 -0.292 1.650 0.620 1.00 0.00 H +HETATM 21 H9 UNL 1 -2.729 0.110 2.463 1.00 0.00 H +HETATM 22 H10 UNL 1 0.942 -1.003 0.001 1.00 0.00 H +HETATM 23 H11 UNL 1 2.997 -1.178 2.197 1.00 0.00 H +HETATM 24 H12 UNL 1 3.963 -0.065 1.183 1.00 0.00 H +HETATM 25 H13 UNL 1 3.148 -1.109 -0.738 1.00 0.00 H +HETATM 26 H14 UNL 1 3.783 -2.251 0.231 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 4 16 +CONECT 3 17 18 19 +CONECT 4 5 8 20 +CONECT 5 6 6 7 +CONECT 7 21 +CONECT 8 9 22 +CONECT 9 10 10 11 +CONECT 11 12 23 24 +CONECT 12 25 26 +END diff --git a/structures_3d/STKYPAFSDFAEPH-LURJTMIESA-N.sdf b/structures_3d/STKYPAFSDFAEPH-LURJTMIESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4282f4854f318ced09c72201fa8253c76edf55d7 --- /dev/null +++ b/structures_3d/STKYPAFSDFAEPH-LURJTMIESA-N.sdf @@ -0,0 +1,56 @@ + + RDKit 3D + + 26 25 0 0 0 0 0 0 0 0999 V2000 + -2.2439 1.5625 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0288 0.6358 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3928 -0.7547 -1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4318 0.6207 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3215 -0.1021 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2520 -1.2798 1.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2711 0.6908 1.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8828 -0.0212 0.2701 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8472 0.3261 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7669 1.3079 1.9239 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0358 -0.6432 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9874 -1.6189 0.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5664 1.6661 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0030 2.5633 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0943 1.1780 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2624 1.0459 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5299 -1.4275 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1963 -1.2146 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7371 -0.6888 -2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2920 1.6499 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7294 0.1096 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9425 -1.0028 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9966 -1.1777 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9628 -0.0654 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1477 -1.1095 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7829 -2.2505 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 3 19 1 0 + 4 20 1 0 + 7 21 1 0 + 8 22 1 0 + 11 23 1 0 + 11 24 1 0 + 12 25 1 0 + 12 26 1 0 +M END diff --git a/structures_3d/STKYPAFSDFAEPH-LURJTMIESA-N.xyz b/structures_3d/STKYPAFSDFAEPH-LURJTMIESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2655c7f0676e15ac335a3c13f5081277a2e41aa0 --- /dev/null +++ b/structures_3d/STKYPAFSDFAEPH-LURJTMIESA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -2.243927 1.562479 -1.252867 +C -1.028809 0.635756 -1.157344 +C -1.392763 -0.754745 -1.688084 +C -0.431838 0.620743 0.266449 +C -1.321491 -0.102098 1.283507 +O -1.252024 -1.279775 1.604505 +O -2.271088 0.690827 1.820231 +N 0.882826 -0.021215 0.270139 +C 1.847234 0.326056 1.192487 +O 1.766918 1.307914 1.923898 +C 3.035768 -0.643151 1.243510 +N 2.987396 -1.618899 0.132942 +H -2.566371 1.666073 -2.294727 +H -2.002986 2.563323 -0.879783 +H -3.094302 1.177951 -0.681088 +H -0.262417 1.045919 -1.829790 +H -0.529912 -1.427461 -1.673274 +H -2.196259 -1.214595 -1.103743 +H -1.737134 -0.688848 -2.726151 +H -0.291960 1.649928 0.619615 +H -2.729402 0.109617 2.462625 +H 0.942491 -1.002782 0.000649 +H 2.996626 -1.177683 2.197164 +H 3.962840 -0.065359 1.183404 +H 3.147659 -1.109471 -0.738296 +H 3.782924 -2.250507 0.230700 diff --git a/structures_3d/STQGQHZAVUOBTE-VGBVRHCVSA-N.pdb b/structures_3d/STQGQHZAVUOBTE-VGBVRHCVSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a3e92663f621a61d135aa8f5aaf0fabc2857723f --- /dev/null +++ b/structures_3d/STQGQHZAVUOBTE-VGBVRHCVSA-N.pdb @@ -0,0 +1,103 @@ +HETATM 1 C1 UNL 1 -1.793 4.656 -0.093 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.437 4.297 -1.406 1.00 0.00 C +HETATM 3 O1 UNL 1 -1.905 5.797 0.369 1.00 0.00 O +HETATM 4 C3 UNL 1 -0.944 3.601 0.646 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.603 2.228 0.705 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.162 1.284 -0.416 1.00 0.00 C +HETATM 7 C6 UNL 1 0.354 1.113 -0.367 1.00 0.00 C +HETATM 8 C7 UNL 1 1.012 -0.106 -0.639 1.00 0.00 C +HETATM 9 C8 UNL 1 2.410 -0.228 -0.513 1.00 0.00 C +HETATM 10 C9 UNL 1 3.077 -1.537 -0.706 1.00 0.00 C +HETATM 11 C10 UNL 1 4.511 -1.702 -0.347 1.00 0.00 C +HETATM 12 C11 UNL 1 5.127 -2.969 -0.280 1.00 0.00 C +HETATM 13 C12 UNL 1 6.488 -3.053 0.045 1.00 0.00 C +HETATM 14 C13 UNL 1 7.230 -1.903 0.316 1.00 0.00 C +HETATM 15 C14 UNL 1 6.618 -0.656 0.264 1.00 0.00 C +HETATM 16 C15 UNL 1 5.260 -0.558 -0.062 1.00 0.00 C +HETATM 17 C16 UNL 1 4.633 0.774 -0.077 1.00 0.00 C +HETATM 18 C17 UNL 1 3.169 0.895 -0.202 1.00 0.00 C +HETATM 19 C18 UNL 1 2.535 2.136 -0.025 1.00 0.00 C +HETATM 20 C19 UNL 1 1.137 2.253 -0.079 1.00 0.00 C +HETATM 21 C20 UNL 1 0.482 3.613 0.067 1.00 0.00 C +HETATM 22 O2 UNL 1 3.256 3.288 0.197 1.00 0.00 O +HETATM 23 O3 UNL 1 5.315 1.788 0.037 1.00 0.00 O +HETATM 24 O4 UNL 1 4.347 -4.067 -0.524 1.00 0.00 O +HETATM 25 C21 UNL 1 4.905 -5.360 -0.337 1.00 0.00 C +HETATM 26 O5 UNL 1 2.398 -2.458 -1.154 1.00 0.00 O +HETATM 27 O6 UNL 1 0.254 -1.177 -1.051 1.00 0.00 O +HETATM 28 O7 UNL 1 -1.834 0.046 -0.189 1.00 0.00 O +HETATM 29 C22 UNL 1 -2.975 -0.155 -1.015 1.00 0.00 C +HETATM 30 O8 UNL 1 -4.089 0.599 -0.530 1.00 0.00 O +HETATM 31 C23 UNL 1 -4.782 0.029 0.596 1.00 0.00 C +HETATM 32 C24 UNL 1 -4.038 -1.129 1.296 1.00 0.00 C +HETATM 33 C25 UNL 1 -3.582 -2.223 0.296 1.00 0.00 C +HETATM 34 C26 UNL 1 -3.297 -1.645 -1.092 1.00 0.00 C +HETATM 35 N1 UNL 1 -4.549 -3.331 0.182 1.00 0.00 N +HETATM 36 O9 UNL 1 -4.796 -1.719 2.362 1.00 0.00 O +HETATM 37 C27 UNL 1 -6.203 -0.323 0.155 1.00 0.00 C +HETATM 38 O10 UNL 1 -0.882 4.058 2.018 1.00 0.00 O +HETATM 39 H1 UNL 1 -3.221 3.550 -1.252 1.00 0.00 H +HETATM 40 H2 UNL 1 -1.683 3.929 -2.108 1.00 0.00 H +HETATM 41 H3 UNL 1 -2.902 5.196 -1.838 1.00 0.00 H +HETATM 42 H4 UNL 1 -2.694 2.333 0.715 1.00 0.00 H +HETATM 43 H5 UNL 1 -1.381 1.751 1.672 1.00 0.00 H +HETATM 44 H6 UNL 1 -1.407 1.688 -1.405 1.00 0.00 H +HETATM 45 H7 UNL 1 7.002 -4.008 0.100 1.00 0.00 H +HETATM 46 H8 UNL 1 8.284 -1.979 0.574 1.00 0.00 H +HETATM 47 H9 UNL 1 7.199 0.236 0.489 1.00 0.00 H +HETATM 48 H10 UNL 1 1.105 4.248 0.709 1.00 0.00 H +HETATM 49 H11 UNL 1 0.494 4.071 -0.929 1.00 0.00 H +HETATM 50 H12 UNL 1 4.213 3.066 0.131 1.00 0.00 H +HETATM 51 H13 UNL 1 5.705 -5.552 -1.059 1.00 0.00 H +HETATM 52 H14 UNL 1 4.110 -6.092 -0.515 1.00 0.00 H +HETATM 53 H15 UNL 1 5.254 -5.497 0.690 1.00 0.00 H +HETATM 54 H16 UNL 1 0.844 -1.946 -1.212 1.00 0.00 H +HETATM 55 H17 UNL 1 -2.763 0.194 -2.034 1.00 0.00 H +HETATM 56 H18 UNL 1 -4.885 0.840 1.331 1.00 0.00 H +HETATM 57 H19 UNL 1 -3.139 -0.718 1.769 1.00 0.00 H +HETATM 58 H20 UNL 1 -2.659 -2.658 0.705 1.00 0.00 H +HETATM 59 H21 UNL 1 -4.168 -1.777 -1.753 1.00 0.00 H +HETATM 60 H22 UNL 1 -2.461 -2.196 -1.547 1.00 0.00 H +HETATM 61 H23 UNL 1 -4.052 -4.191 -0.046 1.00 0.00 H +HETATM 62 H24 UNL 1 -4.942 -3.466 1.120 1.00 0.00 H +HETATM 63 H25 UNL 1 -4.985 -1.013 3.010 1.00 0.00 H +HETATM 64 H26 UNL 1 -6.687 0.553 -0.295 1.00 0.00 H +HETATM 65 H27 UNL 1 -6.813 -0.648 1.001 1.00 0.00 H +HETATM 66 H28 UNL 1 -6.210 -1.103 -0.613 1.00 0.00 H +HETATM 67 H29 UNL 1 -0.807 5.031 1.983 1.00 0.00 H +CONECT 1 2 3 3 4 +CONECT 2 39 40 41 +CONECT 4 5 21 38 +CONECT 5 6 42 43 +CONECT 6 7 28 44 +CONECT 7 8 20 20 +CONECT 8 9 9 27 +CONECT 9 10 18 +CONECT 10 11 26 26 +CONECT 11 12 12 16 +CONECT 12 13 24 +CONECT 13 14 14 45 +CONECT 14 15 46 +CONECT 15 16 16 47 +CONECT 16 17 +CONECT 17 18 23 23 +CONECT 18 19 19 +CONECT 19 20 22 +CONECT 20 21 +CONECT 21 48 49 +CONECT 22 50 +CONECT 24 25 +CONECT 25 51 52 53 +CONECT 27 54 +CONECT 28 29 +CONECT 29 30 34 55 +CONECT 30 31 +CONECT 31 32 37 56 +CONECT 32 33 36 57 +CONECT 33 34 35 58 +CONECT 34 59 60 +CONECT 35 61 62 +CONECT 36 63 +CONECT 37 64 65 66 +CONECT 38 67 +END diff --git a/structures_3d/STQGQHZAVUOBTE-VGBVRHCVSA-N.sdf b/structures_3d/STQGQHZAVUOBTE-VGBVRHCVSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..28797835cb2a6f6b65dff864fd4131799694d238 --- /dev/null +++ b/structures_3d/STQGQHZAVUOBTE-VGBVRHCVSA-N.sdf @@ -0,0 +1,143 @@ + + RDKit 3D + + 67 71 0 0 0 0 0 0 0 0999 V2000 + -1.7929 4.6557 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4374 4.2968 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9054 5.7970 0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9438 3.6011 0.6460 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6029 2.2280 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1620 1.2844 -0.4164 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3535 1.1132 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0119 -0.1061 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4105 -0.2279 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0772 -1.5374 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5112 -1.7017 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1272 -2.9693 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4884 -3.0529 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2301 -1.9027 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6181 -0.6556 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2595 -0.5579 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6325 0.7741 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1686 0.8950 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5352 2.1364 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1366 2.2532 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4817 3.6130 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2556 3.2881 0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3150 1.7876 0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3475 -4.0666 -0.5239 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9053 -5.3604 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3981 -2.4582 -1.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2539 -1.1766 -1.0515 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8338 0.0463 -0.1889 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9750 -0.1546 -1.0152 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.0895 0.5995 -0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7820 0.0293 0.5959 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.0385 -1.1290 1.2957 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.5820 -2.2226 0.2962 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.2973 -1.6454 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5493 -3.3305 0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7962 -1.7190 2.3622 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2025 -0.3228 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8819 4.0580 2.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2206 3.5498 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6829 3.9285 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9017 5.1964 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6944 2.3327 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3806 1.7514 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4072 1.6883 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0020 -4.0084 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2841 -1.9793 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1993 0.2359 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1049 4.2481 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4939 4.0706 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2129 3.0664 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7053 -5.5522 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1098 -6.0925 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2542 -5.4971 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8438 -1.9463 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7627 0.1941 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8846 0.8403 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1385 -0.7177 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6587 -2.6580 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1677 -1.7771 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4606 -2.1958 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0523 -4.1912 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9415 -3.4664 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9853 -1.0135 3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6865 0.5533 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8132 -0.6477 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2096 -1.1033 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8067 5.0314 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 19 22 1 0 + 17 23 2 0 + 12 24 1 0 + 24 25 1 0 + 10 26 2 0 + 8 27 1 0 + 6 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 33 35 1 0 + 32 36 1 0 + 31 37 1 0 + 4 38 1 1 + 21 4 1 0 + 34 29 1 0 + 7 20 2 0 + 18 9 1 0 + 11 16 1 0 + 2 39 1 0 + 2 40 1 0 + 2 41 1 0 + 5 42 1 0 + 5 43 1 0 + 6 44 1 6 + 13 45 1 0 + 14 46 1 0 + 15 47 1 0 + 21 48 1 0 + 21 49 1 0 + 22 50 1 0 + 25 51 1 0 + 25 52 1 0 + 25 53 1 0 + 27 54 1 0 + 29 55 1 6 + 31 56 1 1 + 32 57 1 1 + 33 58 1 1 + 34 59 1 0 + 34 60 1 0 + 35 61 1 0 + 35 62 1 0 + 36 63 1 0 + 37 64 1 0 + 37 65 1 0 + 37 66 1 0 + 38 67 1 0 +M END diff --git a/structures_3d/STQGQHZAVUOBTE-VGBVRHCVSA-N.xyz b/structures_3d/STQGQHZAVUOBTE-VGBVRHCVSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..de226fdd3b61c11d6b1a0cfeb76379bea7cb648f --- /dev/null +++ b/structures_3d/STQGQHZAVUOBTE-VGBVRHCVSA-N.xyz @@ -0,0 +1,69 @@ +67 + +C -1.792922 4.655673 -0.093211 +C -2.437398 4.296791 -1.406129 +O -1.905379 5.797017 0.368985 +C -0.943828 3.601083 0.646027 +C -1.602914 2.228029 0.704676 +C -1.161996 1.284381 -0.416403 +C 0.353532 1.113166 -0.367236 +C 1.011856 -0.106077 -0.638919 +C 2.410452 -0.227900 -0.513160 +C 3.077161 -1.537415 -0.705519 +C 4.511201 -1.701676 -0.347238 +C 5.127190 -2.969295 -0.279501 +C 6.488398 -3.052868 0.045187 +C 7.230057 -1.902713 0.315790 +C 6.618062 -0.655614 0.263682 +C 5.259509 -0.557919 -0.061605 +C 4.632510 0.774069 -0.077377 +C 3.168594 0.894959 -0.202169 +C 2.535177 2.136395 -0.025182 +C 1.136623 2.253247 -0.078904 +C 0.481708 3.613016 0.067208 +O 3.255620 3.288077 0.196890 +O 5.315004 1.787569 0.037275 +O 4.347461 -4.066563 -0.523928 +C 4.905317 -5.360362 -0.337398 +O 2.398102 -2.458211 -1.153642 +O 0.253880 -1.176617 -1.051475 +O -1.833782 0.046252 -0.188859 +C -2.975033 -0.154605 -1.015167 +O -4.089489 0.599467 -0.530224 +C -4.782031 0.029348 0.595882 +C -4.038499 -1.129007 1.295658 +C -3.582025 -2.222591 0.296223 +C -3.297269 -1.645417 -1.092307 +N -4.549325 -3.330545 0.181854 +O -4.796247 -1.718976 2.362186 +C -6.202515 -0.322808 0.154703 +O -0.881923 4.057952 2.018355 +H -3.220595 3.549844 -1.251984 +H -1.682878 3.928521 -2.107683 +H -2.901733 5.196365 -1.837764 +H -2.694423 2.332720 0.714956 +H -1.380611 1.751373 1.671739 +H -1.407194 1.688311 -1.405394 +H 7.002026 -4.008393 0.100270 +H 8.284117 -1.979261 0.574014 +H 7.199258 0.235851 0.489340 +H 1.104939 4.248078 0.708567 +H 0.493917 4.070612 -0.929298 +H 4.212880 3.066437 0.130945 +H 5.705348 -5.552212 -1.059389 +H 4.109841 -6.092479 -0.514749 +H 5.254214 -5.497095 0.690032 +H 0.843846 -1.946284 -1.211666 +H -2.762705 0.194076 -2.033594 +H -4.884598 0.840284 1.331145 +H -3.138533 -0.717670 1.769379 +H -2.658672 -2.658041 0.705413 +H -4.167722 -1.777104 -1.752585 +H -2.460564 -2.195830 -1.546612 +H -4.052295 -4.191232 -0.045748 +H -4.941548 -3.466433 1.120035 +H -4.985265 -1.013450 3.009930 +H -6.686524 0.553312 -0.294821 +H -6.813157 -0.647672 1.001074 +H -6.209555 -1.103349 -0.613329 +H -0.806654 5.031411 1.982983 diff --git a/structures_3d/SUTWPJHCRAITLU-UHFFFAOYSA-N.pdb b/structures_3d/SUTWPJHCRAITLU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..274eae5ad0d5e320b24cf8a04143608407bd3b4d --- /dev/null +++ b/structures_3d/SUTWPJHCRAITLU-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 N1 UNL 1 -3.738 0.524 -0.620 1.00 0.00 N +HETATM 2 C1 UNL 1 -2.777 -0.390 -0.014 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.371 0.206 -0.069 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.345 -0.742 0.557 1.00 0.00 C +HETATM 5 C4 UNL 1 1.068 -0.154 0.627 1.00 0.00 C +HETATM 6 C5 UNL 1 1.714 0.039 -0.749 1.00 0.00 C +HETATM 7 C6 UNL 1 3.130 0.601 -0.659 1.00 0.00 C +HETATM 8 O1 UNL 1 4.014 -0.331 -0.053 1.00 0.00 O +HETATM 9 H1 UNL 1 -4.675 0.131 -0.541 1.00 0.00 H +HETATM 10 H2 UNL 1 -3.752 1.401 -0.101 1.00 0.00 H +HETATM 11 H3 UNL 1 -3.067 -0.585 1.025 1.00 0.00 H +HETATM 12 H4 UNL 1 -2.803 -1.344 -0.552 1.00 0.00 H +HETATM 13 H5 UNL 1 -1.352 1.166 0.462 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.106 0.408 -1.114 1.00 0.00 H +HETATM 15 H7 UNL 1 -0.323 -1.687 0.000 1.00 0.00 H +HETATM 16 H8 UNL 1 -0.663 -0.985 1.579 1.00 0.00 H +HETATM 17 H9 UNL 1 1.683 -0.835 1.226 1.00 0.00 H +HETATM 18 H10 UNL 1 1.042 0.803 1.162 1.00 0.00 H +HETATM 19 H11 UNL 1 1.741 -0.928 -1.266 1.00 0.00 H +HETATM 20 H12 UNL 1 1.112 0.725 -1.353 1.00 0.00 H +HETATM 21 H13 UNL 1 3.157 1.538 -0.094 1.00 0.00 H +HETATM 22 H14 UNL 1 3.509 0.804 -1.666 1.00 0.00 H +HETATM 23 H15 UNL 1 3.800 -0.368 0.895 1.00 0.00 H +CONECT 1 2 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 19 20 +CONECT 7 8 21 22 +CONECT 8 23 +END diff --git a/structures_3d/SUTWPJHCRAITLU-UHFFFAOYSA-N.sdf b/structures_3d/SUTWPJHCRAITLU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6a481be5e62af492909a1176358610133072b7bf --- /dev/null +++ b/structures_3d/SUTWPJHCRAITLU-UHFFFAOYSA-N.sdf @@ -0,0 +1,50 @@ + + RDKit 3D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + -3.7376 0.5241 -0.6196 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7770 -0.3901 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3705 0.2064 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3450 -0.7422 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0680 -0.1535 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7143 0.0389 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1301 0.6007 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0142 -0.3307 -0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6746 0.1307 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7522 1.4015 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0667 -0.5845 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8027 -1.3436 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3521 1.1661 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1059 0.4081 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3234 -1.6868 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6633 -0.9853 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6833 -0.8347 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0421 0.8034 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7409 -0.9277 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1119 0.7249 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1572 1.5380 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5086 0.8044 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8005 -0.3680 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 +M END diff --git a/structures_3d/SUTWPJHCRAITLU-UHFFFAOYSA-N.xyz b/structures_3d/SUTWPJHCRAITLU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1550e6f864d5158a872f30b2d9578f8e839619e8 --- /dev/null +++ b/structures_3d/SUTWPJHCRAITLU-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +N -3.737573 0.524129 -0.619582 +C -2.776982 -0.390073 -0.013536 +C -1.370533 0.206351 -0.069402 +C -0.345013 -0.742174 0.557028 +C 1.067975 -0.153530 0.627024 +C 1.714348 0.038870 -0.748718 +C 3.130135 0.600676 -0.659481 +O 4.014193 -0.330688 -0.052637 +H -4.674560 0.130716 -0.540727 +H -3.752226 1.401482 -0.101143 +H -3.066736 -0.584523 1.024920 +H -2.802717 -1.343627 -0.551761 +H -1.352149 1.166131 0.462009 +H -1.105931 0.408120 -1.113751 +H -0.323381 -1.686822 0.000121 +H -0.663299 -0.985335 1.578554 +H 1.683269 -0.834722 1.226422 +H 1.042106 0.803402 1.162111 +H 1.740868 -0.927715 -1.265919 +H 1.111909 0.724900 -1.352959 +H 3.157188 1.537983 -0.094135 +H 3.508623 0.804402 -1.666057 +H 3.800485 -0.367953 0.894542 diff --git a/structures_3d/SUYYUQAZZGDCPV-UHFFFAOYSA-N.pdb b/structures_3d/SUYYUQAZZGDCPV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..432bbc9ee39ea184e958845af3c92ebb7e475a3e --- /dev/null +++ b/structures_3d/SUYYUQAZZGDCPV-UHFFFAOYSA-N.pdb @@ -0,0 +1,44 @@ +HETATM 1 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 2 N1 UNL 1 -3.541 -0.065 -0.515 1.00 0.00 N +HETATM 3 C1 UNL 1 -2.199 0.156 -0.010 1.00 0.00 C +HETATM 4 C2 UNL 1 -1.146 -0.290 -0.955 1.00 0.00 C +HETATM 5 O1 UNL 1 -1.277 0.411 -2.164 1.00 0.00 O +HETATM 6 C3 UNL 1 0.226 -0.329 -0.441 1.00 0.00 C +HETATM 7 C4 UNL 1 1.132 0.709 -0.535 1.00 0.00 C +HETATM 8 C5 UNL 1 2.417 0.635 -0.023 1.00 0.00 C +HETATM 9 C6 UNL 1 2.849 -0.507 0.615 1.00 0.00 C +HETATM 10 C7 UNL 1 1.975 -1.550 0.723 1.00 0.00 C +HETATM 11 C8 UNL 1 0.697 -1.474 0.213 1.00 0.00 C +HETATM 12 N2 UNL 1 4.169 -0.571 1.136 1.00 0.00 N1+ +HETATM 13 O2 UNL 1 4.554 -1.606 1.711 1.00 0.00 O +HETATM 14 O3 UNL 1 5.041 0.492 1.019 1.00 0.00 O1- +HETATM 15 C9 UNL 1 -2.128 1.581 0.444 1.00 0.00 C +HETATM 16 O4 UNL 1 -0.915 1.943 0.971 1.00 0.00 O +HETATM 17 H1 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +HETATM 18 H2 UNL 1 -4.046 0.805 -0.754 1.00 0.00 H +HETATM 19 H3 UNL 1 -3.630 -0.829 -1.193 1.00 0.00 H +HETATM 20 H4 UNL 1 -2.121 -0.482 0.901 1.00 0.00 H +HETATM 21 H5 UNL 1 -1.357 -1.368 -1.278 1.00 0.00 H +HETATM 22 H6 UNL 1 -0.885 -0.123 -2.899 1.00 0.00 H +HETATM 23 H7 UNL 1 0.861 1.617 -1.027 1.00 0.00 H +HETATM 24 H8 UNL 1 3.094 1.482 -0.123 1.00 0.00 H +HETATM 25 H9 UNL 1 2.268 -2.480 1.220 1.00 0.00 H +HETATM 26 H10 UNL 1 0.045 -2.315 0.319 1.00 0.00 H +HETATM 27 H11 UNL 1 -2.516 2.296 -0.310 1.00 0.00 H +HETATM 28 H12 UNL 1 -2.870 1.654 1.294 1.00 0.00 H +HETATM 29 H13 UNL 1 -0.695 1.251 1.663 1.00 0.00 H +CONECT 1 17 +CONECT 2 3 18 19 +CONECT 3 4 15 20 +CONECT 4 5 6 21 +CONECT 5 22 +CONECT 6 7 11 11 +CONECT 7 8 8 23 +CONECT 8 9 24 +CONECT 9 10 10 12 +CONECT 10 11 25 +CONECT 11 26 +CONECT 12 13 13 14 +CONECT 15 16 27 28 +CONECT 16 29 +END diff --git a/structures_3d/SUYYUQAZZGDCPV-UHFFFAOYSA-N.sdf b/structures_3d/SUYYUQAZZGDCPV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b0fea906ce8260f1e94b9cd799af2eff7a5f7817 --- /dev/null +++ b/structures_3d/SUYYUQAZZGDCPV-UHFFFAOYSA-N.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5414 -0.0655 -0.5149 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1993 0.1559 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1458 -0.2903 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2775 0.4115 -2.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2264 -0.3294 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1319 0.7087 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4166 0.6346 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8486 -0.5073 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9751 -1.5502 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6970 -1.4745 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1694 -0.5705 1.1355 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5537 -1.6058 1.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0411 0.4923 1.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1275 1.5806 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9149 1.9431 0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0464 0.8052 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6303 -0.8285 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1210 -0.4817 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3575 -1.3677 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8848 -0.1226 -2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8612 1.6168 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0939 1.4821 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2681 -2.4805 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0447 -2.3152 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5162 2.2961 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8701 1.6539 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6950 1.2514 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 9 12 1 0 + 12 13 2 0 + 12 14 1 0 + 3 15 1 0 + 15 16 1 0 + 11 6 2 0 + 1 17 1 0 + 2 18 1 0 + 2 19 1 0 + 3 20 1 0 + 4 21 1 0 + 5 22 1 0 + 7 23 1 0 + 8 24 1 0 + 10 25 1 0 + 11 26 1 0 + 15 27 1 0 + 15 28 1 0 + 16 29 1 0 +M CHG 2 12 1 14 -1 +M END diff --git a/structures_3d/SUYYUQAZZGDCPV-UHFFFAOYSA-N.xyz b/structures_3d/SUYYUQAZZGDCPV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..80e3b81f826a72803e0f54df2753c982a7bbfff6 --- /dev/null +++ b/structures_3d/SUYYUQAZZGDCPV-UHFFFAOYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +Cl 0.682825 0.000000 0.000000 +N -3.541446 -0.065469 -0.514880 +C -2.199279 0.155861 -0.010431 +C -1.145753 -0.290334 -0.954556 +O -1.277452 0.411484 -2.163533 +C 0.226363 -0.329429 -0.440697 +C 1.131921 0.708727 -0.535202 +C 2.416616 0.634555 -0.023294 +C 2.848632 -0.507302 0.614700 +C 1.975130 -1.550231 0.722650 +C 0.696980 -1.474462 0.212780 +N 4.169379 -0.570510 1.135532 +O 4.553677 -1.605766 1.711143 +O 5.041104 0.492345 1.018639 +C -2.127529 1.580617 0.443800 +O -0.914872 1.943144 0.971483 +H -0.682825 0.000000 0.000000 +H -4.046419 0.805211 -0.753967 +H -3.630252 -0.828510 -1.192762 +H -2.120959 -0.481727 0.900819 +H -1.357492 -1.367696 -1.278363 +H -0.884785 -0.122620 -2.899421 +H 0.861167 1.616840 -1.027471 +H 3.093889 1.482126 -0.123251 +H 2.268060 -2.480469 1.220098 +H 0.044658 -2.315241 0.319214 +H -2.516183 2.296127 -0.309902 +H -2.870124 1.653889 1.293685 +H -0.695032 1.251441 1.663186 diff --git a/structures_3d/SWQJXJOGLNCZEY-UHFFFAOYSA-N.pdb b/structures_3d/SWQJXJOGLNCZEY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..01a360cf49441dc4faa3d8dc01cc422ba0ddce2f --- /dev/null +++ b/structures_3d/SWQJXJOGLNCZEY-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 HE1 UNL 1 0.000 0.000 0.000 1.00 0.00 HE +END diff --git a/structures_3d/SWQJXJOGLNCZEY-UHFFFAOYSA-N.sdf b/structures_3d/SWQJXJOGLNCZEY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e5efb62d1c7c9c7a25b19844252238356fe34ab3 --- /dev/null +++ b/structures_3d/SWQJXJOGLNCZEY-UHFFFAOYSA-N.sdf @@ -0,0 +1,6 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 He 0 0 0 0 0 15 0 0 0 0 0 0 +M END diff --git a/structures_3d/SWQJXJOGLNCZEY-UHFFFAOYSA-N.xyz b/structures_3d/SWQJXJOGLNCZEY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c5815532299c872fb655cf2e0c6f8ee43adcae80 --- /dev/null +++ b/structures_3d/SWQJXJOGLNCZEY-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +He 0.000000 0.000000 0.000000 diff --git a/structures_3d/SWVMLNPDTIFDDY-FVGYRXGTSA-N.pdb b/structures_3d/SWVMLNPDTIFDDY-FVGYRXGTSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4abaafa9c0b6c60847e88374f0bbc8bb57ced4d7 --- /dev/null +++ b/structures_3d/SWVMLNPDTIFDDY-FVGYRXGTSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 -4.323 0.803 0.548 1.00 0.00 C +HETATM 2 O1 UNL 1 -2.946 0.523 0.651 1.00 0.00 O +HETATM 3 C2 UNL 1 -2.359 -0.612 0.107 1.00 0.00 C +HETATM 4 O2 UNL 1 -3.023 -1.475 -0.521 1.00 0.00 O +HETATM 5 C3 UNL 1 -0.878 -0.751 0.313 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.214 0.471 -0.277 1.00 0.00 C +HETATM 7 C5 UNL 1 1.259 0.432 -0.126 1.00 0.00 C +HETATM 8 C6 UNL 1 1.910 0.956 0.973 1.00 0.00 C +HETATM 9 C7 UNL 1 3.300 0.874 1.028 1.00 0.00 C +HETATM 10 C8 UNL 1 4.029 0.280 0.007 1.00 0.00 C +HETATM 11 C9 UNL 1 3.381 -0.242 -1.089 1.00 0.00 C +HETATM 12 C10 UNL 1 1.990 -0.162 -1.149 1.00 0.00 C +HETATM 13 N1 UNL 1 -0.426 -1.973 -0.309 1.00 0.00 N +HETATM 14 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 15 H1 UNL 1 -4.453 1.374 -0.410 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.933 -0.111 0.527 1.00 0.00 H +HETATM 17 H3 UNL 1 -4.587 1.449 1.421 1.00 0.00 H +HETATM 18 H4 UNL 1 -0.661 -0.772 1.412 1.00 0.00 H +HETATM 19 H5 UNL 1 -0.652 1.353 0.263 1.00 0.00 H +HETATM 20 H6 UNL 1 -0.553 0.556 -1.322 1.00 0.00 H +HETATM 21 H7 UNL 1 1.341 1.421 1.773 1.00 0.00 H +HETATM 22 H8 UNL 1 3.826 1.290 1.902 1.00 0.00 H +HETATM 23 H9 UNL 1 5.118 0.221 0.061 1.00 0.00 H +HETATM 24 H10 UNL 1 3.897 -0.719 -1.920 1.00 0.00 H +HETATM 25 H11 UNL 1 1.499 -0.586 -2.032 1.00 0.00 H +HETATM 26 H12 UNL 1 -0.396 -1.882 -1.332 1.00 0.00 H +HETATM 27 H13 UNL 1 -1.144 -2.717 -0.093 1.00 0.00 H +HETATM 28 H14 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 13 18 +CONECT 6 7 19 20 +CONECT 7 8 8 12 +CONECT 8 9 21 +CONECT 9 10 10 22 +CONECT 10 11 23 +CONECT 11 12 12 24 +CONECT 12 25 +CONECT 13 26 27 +CONECT 14 28 +END diff --git a/structures_3d/SWVMLNPDTIFDDY-FVGYRXGTSA-N.sdf b/structures_3d/SWVMLNPDTIFDDY-FVGYRXGTSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7ab79581219ac1d3312b653059e222f4951a0258 --- /dev/null +++ b/structures_3d/SWVMLNPDTIFDDY-FVGYRXGTSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 28 27 0 0 0 0 0 0 0 0999 V2000 + -4.3231 0.8032 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9457 0.5226 0.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3586 -0.6116 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0232 -1.4747 -0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8780 -0.7506 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2144 0.4706 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2585 0.4320 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9098 0.9559 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2997 0.8739 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0289 0.2800 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3813 -0.2424 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9896 -0.1625 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4262 -1.9730 -0.3087 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4526 1.3745 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9332 -0.1113 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5867 1.4494 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6614 -0.7718 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6518 1.3527 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5535 0.5556 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3414 1.4210 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8255 1.2897 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1185 0.2214 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8967 -0.7193 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4992 -0.5864 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3962 -1.8815 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1445 -2.7174 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 5 13 1 0 + 12 7 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 8 21 1 0 + 9 22 1 0 + 10 23 1 0 + 11 24 1 0 + 12 25 1 0 + 13 26 1 0 + 13 27 1 0 + 14 28 1 0 +M END diff --git a/structures_3d/SWVMLNPDTIFDDY-FVGYRXGTSA-N.xyz b/structures_3d/SWVMLNPDTIFDDY-FVGYRXGTSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a8373b3f57ed1900ba77e93f40b6ce3f612c8ff6 --- /dev/null +++ b/structures_3d/SWVMLNPDTIFDDY-FVGYRXGTSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -4.323134 0.803218 0.547964 +O -2.945721 0.522602 0.651306 +C -2.358627 -0.611579 0.107318 +O -3.023168 -1.474674 -0.521248 +C -0.877996 -0.750605 0.312669 +C -0.214439 0.470560 -0.277301 +C 1.258532 0.432019 -0.126049 +C 1.909836 0.955924 0.972717 +C 3.299662 0.873897 1.028353 +C 4.028921 0.279998 0.006763 +C 3.381310 -0.242411 -1.088592 +C 1.989624 -0.162494 -1.148540 +N -0.426187 -1.973001 -0.308712 +Cl 0.682834 0.000000 0.000000 +H -4.452610 1.374469 -0.410352 +H -4.933158 -0.111304 0.527276 +H -4.586739 1.449401 1.421023 +H -0.661449 -0.771759 1.411951 +H -0.651825 1.352711 0.262909 +H -0.553452 0.555629 -1.322297 +H 1.341439 1.421012 1.773158 +H 3.825510 1.289738 1.901830 +H 5.118458 0.221393 0.061230 +H 3.896715 -0.719338 -1.919694 +H 1.499164 -0.586427 -2.032069 +H -0.396182 -1.881530 -1.331962 +H -1.144484 -2.717448 -0.092972 +H -0.682834 0.000000 0.000000 diff --git a/structures_3d/SWVMLNPDTIFDDY-SBSPUUFOSA-N.pdb b/structures_3d/SWVMLNPDTIFDDY-SBSPUUFOSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4abaafa9c0b6c60847e88374f0bbc8bb57ced4d7 --- /dev/null +++ b/structures_3d/SWVMLNPDTIFDDY-SBSPUUFOSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 -4.323 0.803 0.548 1.00 0.00 C +HETATM 2 O1 UNL 1 -2.946 0.523 0.651 1.00 0.00 O +HETATM 3 C2 UNL 1 -2.359 -0.612 0.107 1.00 0.00 C +HETATM 4 O2 UNL 1 -3.023 -1.475 -0.521 1.00 0.00 O +HETATM 5 C3 UNL 1 -0.878 -0.751 0.313 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.214 0.471 -0.277 1.00 0.00 C +HETATM 7 C5 UNL 1 1.259 0.432 -0.126 1.00 0.00 C +HETATM 8 C6 UNL 1 1.910 0.956 0.973 1.00 0.00 C +HETATM 9 C7 UNL 1 3.300 0.874 1.028 1.00 0.00 C +HETATM 10 C8 UNL 1 4.029 0.280 0.007 1.00 0.00 C +HETATM 11 C9 UNL 1 3.381 -0.242 -1.089 1.00 0.00 C +HETATM 12 C10 UNL 1 1.990 -0.162 -1.149 1.00 0.00 C +HETATM 13 N1 UNL 1 -0.426 -1.973 -0.309 1.00 0.00 N +HETATM 14 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 15 H1 UNL 1 -4.453 1.374 -0.410 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.933 -0.111 0.527 1.00 0.00 H +HETATM 17 H3 UNL 1 -4.587 1.449 1.421 1.00 0.00 H +HETATM 18 H4 UNL 1 -0.661 -0.772 1.412 1.00 0.00 H +HETATM 19 H5 UNL 1 -0.652 1.353 0.263 1.00 0.00 H +HETATM 20 H6 UNL 1 -0.553 0.556 -1.322 1.00 0.00 H +HETATM 21 H7 UNL 1 1.341 1.421 1.773 1.00 0.00 H +HETATM 22 H8 UNL 1 3.826 1.290 1.902 1.00 0.00 H +HETATM 23 H9 UNL 1 5.118 0.221 0.061 1.00 0.00 H +HETATM 24 H10 UNL 1 3.897 -0.719 -1.920 1.00 0.00 H +HETATM 25 H11 UNL 1 1.499 -0.586 -2.032 1.00 0.00 H +HETATM 26 H12 UNL 1 -0.396 -1.882 -1.332 1.00 0.00 H +HETATM 27 H13 UNL 1 -1.144 -2.717 -0.093 1.00 0.00 H +HETATM 28 H14 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 13 18 +CONECT 6 7 19 20 +CONECT 7 8 8 12 +CONECT 8 9 21 +CONECT 9 10 10 22 +CONECT 10 11 23 +CONECT 11 12 12 24 +CONECT 12 25 +CONECT 13 26 27 +CONECT 14 28 +END diff --git a/structures_3d/SWVMLNPDTIFDDY-SBSPUUFOSA-N.sdf b/structures_3d/SWVMLNPDTIFDDY-SBSPUUFOSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7ab79581219ac1d3312b653059e222f4951a0258 --- /dev/null +++ b/structures_3d/SWVMLNPDTIFDDY-SBSPUUFOSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 28 27 0 0 0 0 0 0 0 0999 V2000 + -4.3231 0.8032 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9457 0.5226 0.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3586 -0.6116 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0232 -1.4747 -0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8780 -0.7506 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2144 0.4706 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2585 0.4320 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9098 0.9559 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2997 0.8739 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0289 0.2800 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3813 -0.2424 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9896 -0.1625 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4262 -1.9730 -0.3087 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4526 1.3745 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9332 -0.1113 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5867 1.4494 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6614 -0.7718 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6518 1.3527 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5535 0.5556 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3414 1.4210 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8255 1.2897 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1185 0.2214 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8967 -0.7193 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4992 -0.5864 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3962 -1.8815 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1445 -2.7174 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 5 13 1 0 + 12 7 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 8 21 1 0 + 9 22 1 0 + 10 23 1 0 + 11 24 1 0 + 12 25 1 0 + 13 26 1 0 + 13 27 1 0 + 14 28 1 0 +M END diff --git a/structures_3d/SWVMLNPDTIFDDY-SBSPUUFOSA-N.xyz b/structures_3d/SWVMLNPDTIFDDY-SBSPUUFOSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a8373b3f57ed1900ba77e93f40b6ce3f612c8ff6 --- /dev/null +++ b/structures_3d/SWVMLNPDTIFDDY-SBSPUUFOSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -4.323134 0.803218 0.547964 +O -2.945721 0.522602 0.651306 +C -2.358627 -0.611579 0.107318 +O -3.023168 -1.474674 -0.521248 +C -0.877996 -0.750605 0.312669 +C -0.214439 0.470560 -0.277301 +C 1.258532 0.432019 -0.126049 +C 1.909836 0.955924 0.972717 +C 3.299662 0.873897 1.028353 +C 4.028921 0.279998 0.006763 +C 3.381310 -0.242411 -1.088592 +C 1.989624 -0.162494 -1.148540 +N -0.426187 -1.973001 -0.308712 +Cl 0.682834 0.000000 0.000000 +H -4.452610 1.374469 -0.410352 +H -4.933158 -0.111304 0.527276 +H -4.586739 1.449401 1.421023 +H -0.661449 -0.771759 1.411951 +H -0.651825 1.352711 0.262909 +H -0.553452 0.555629 -1.322297 +H 1.341439 1.421012 1.773158 +H 3.825510 1.289738 1.901830 +H 5.118458 0.221393 0.061230 +H 3.896715 -0.719338 -1.919694 +H 1.499164 -0.586427 -2.032069 +H -0.396182 -1.881530 -1.331962 +H -1.144484 -2.717448 -0.092972 +H -0.682834 0.000000 0.000000 diff --git a/structures_3d/SXJVFQLYZSNZBT-UHFFFAOYSA-N.pdb b/structures_3d/SXJVFQLYZSNZBT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..120ad16d2ee150d9a75b4954abe7e6a8ce4b254c --- /dev/null +++ b/structures_3d/SXJVFQLYZSNZBT-UHFFFAOYSA-N.pdb @@ -0,0 +1,45 @@ +HETATM 1 C1 UNL 1 0.149 0.203 -0.186 1.00 0.00 C +HETATM 2 C2 UNL 1 0.963 0.549 1.063 1.00 0.00 C +HETATM 3 C3 UNL 1 2.412 0.938 0.756 1.00 0.00 C +HETATM 4 C4 UNL 1 3.246 -0.214 0.189 1.00 0.00 C +HETATM 5 C5 UNL 1 4.707 0.200 0.012 1.00 0.00 C +HETATM 6 N1 UNL 1 5.483 -0.904 -0.539 1.00 0.00 N +HETATM 7 C6 UNL 1 -1.317 -0.065 0.166 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.132 -0.412 -1.083 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.582 -0.799 -0.776 1.00 0.00 C +HETATM 10 C9 UNL 1 -4.409 0.356 -0.213 1.00 0.00 C +HETATM 11 N2 UNL 1 -5.798 -0.057 -0.041 1.00 0.00 N +HETATM 12 H1 UNL 1 0.568 -0.685 -0.673 1.00 0.00 H +HETATM 13 H2 UNL 1 0.209 1.028 -0.905 1.00 0.00 H +HETATM 14 H3 UNL 1 0.486 1.392 1.578 1.00 0.00 H +HETATM 15 H4 UNL 1 0.949 -0.297 1.761 1.00 0.00 H +HETATM 16 H5 UNL 1 2.426 1.785 0.059 1.00 0.00 H +HETATM 17 H6 UNL 1 2.875 1.289 1.687 1.00 0.00 H +HETATM 18 H7 UNL 1 3.183 -1.077 0.863 1.00 0.00 H +HETATM 19 H8 UNL 1 2.840 -0.527 -0.780 1.00 0.00 H +HETATM 20 H9 UNL 1 4.776 1.058 -0.665 1.00 0.00 H +HETATM 21 H10 UNL 1 5.136 0.499 0.975 1.00 0.00 H +HETATM 22 H11 UNL 1 6.462 -0.630 -0.603 1.00 0.00 H +HETATM 23 H12 UNL 1 5.450 -1.699 0.098 1.00 0.00 H +HETATM 24 H13 UNL 1 -1.377 -0.891 0.885 1.00 0.00 H +HETATM 25 H14 UNL 1 -1.736 0.822 0.653 1.00 0.00 H +HETATM 26 H15 UNL 1 -1.655 -1.255 -1.598 1.00 0.00 H +HETATM 27 H16 UNL 1 -2.117 0.433 -1.782 1.00 0.00 H +HETATM 28 H17 UNL 1 -3.594 -1.646 -0.078 1.00 0.00 H +HETATM 29 H18 UNL 1 -4.043 -1.152 -1.708 1.00 0.00 H +HETATM 30 H19 UNL 1 -4.016 0.679 0.756 1.00 0.00 H +HETATM 31 H20 UNL 1 -4.374 1.213 -0.893 1.00 0.00 H +HETATM 32 H21 UNL 1 -5.845 -0.838 0.613 1.00 0.00 H +HETATM 33 H22 UNL 1 -6.327 0.704 0.383 1.00 0.00 H +CONECT 1 2 7 12 13 +CONECT 2 3 14 15 +CONECT 3 4 16 17 +CONECT 4 5 18 19 +CONECT 5 6 20 21 +CONECT 6 22 23 +CONECT 7 8 24 25 +CONECT 8 9 26 27 +CONECT 9 10 28 29 +CONECT 10 11 30 31 +CONECT 11 32 33 +END diff --git a/structures_3d/SXJVFQLYZSNZBT-UHFFFAOYSA-N.sdf b/structures_3d/SXJVFQLYZSNZBT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..039b880cfcbd683c820532f91ef876edd5c4d0bb --- /dev/null +++ b/structures_3d/SXJVFQLYZSNZBT-UHFFFAOYSA-N.sdf @@ -0,0 +1,70 @@ + + RDKit 3D + + 33 32 0 0 0 0 0 0 0 0999 V2000 + 0.1490 0.2026 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9634 0.5491 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4125 0.9383 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2459 -0.2136 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7069 0.2002 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4829 -0.9043 -0.5391 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3173 -0.0652 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1316 -0.4117 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5818 -0.7989 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4090 0.3559 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7978 -0.0574 -0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5679 -0.6850 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2086 1.0283 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4861 1.3916 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9494 -0.2967 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4262 1.7846 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8751 1.2893 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1826 -1.0770 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8399 -0.5270 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7760 1.0581 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1356 0.4991 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4624 -0.6303 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4498 -1.6993 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3768 -0.8909 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7363 0.8223 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6553 -1.2553 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1167 0.4335 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5936 -1.6457 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0427 -1.1524 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0156 0.6794 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3736 1.2129 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8451 -0.8379 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3268 0.7035 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 1 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 6 22 1 0 + 6 23 1 0 + 7 24 1 0 + 7 25 1 0 + 8 26 1 0 + 8 27 1 0 + 9 28 1 0 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 11 32 1 0 + 11 33 1 0 +M END diff --git a/structures_3d/SXJVFQLYZSNZBT-UHFFFAOYSA-N.xyz b/structures_3d/SXJVFQLYZSNZBT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8120544a5a3d49a9f9a97f3b90112dd3a5fc127a --- /dev/null +++ b/structures_3d/SXJVFQLYZSNZBT-UHFFFAOYSA-N.xyz @@ -0,0 +1,35 @@ +33 + +C 0.149027 0.202593 -0.185996 +C 0.963352 0.549076 1.062542 +C 2.412462 0.938331 0.756138 +C 3.245861 -0.213573 0.188515 +C 4.706867 0.200155 0.012218 +N 5.482861 -0.904323 -0.539109 +C -1.317282 -0.065167 0.165514 +C -2.131649 -0.411726 -1.083032 +C -3.581771 -0.798937 -0.776183 +C -4.409040 0.355919 -0.212580 +N -5.797813 -0.057415 -0.040706 +H 0.567928 -0.684967 -0.672986 +H 0.208555 1.028282 -0.905254 +H 0.486117 1.391613 1.578427 +H 0.949390 -0.296744 1.760665 +H 2.426228 1.784606 0.058526 +H 2.875102 1.289344 1.687034 +H 3.182589 -1.076981 0.862617 +H 2.839863 -0.527019 -0.780320 +H 4.776027 1.058112 -0.665072 +H 5.135577 0.499130 0.975038 +H 6.462375 -0.630323 -0.603487 +H 5.449822 -1.699319 0.097825 +H -1.376772 -0.890882 0.884752 +H -1.736309 0.822290 0.652591 +H -1.655322 -1.255312 -1.598056 +H -2.116667 0.433486 -1.781897 +H -3.593626 -1.645685 -0.078249 +H -4.042692 -1.152402 -1.707741 +H -4.015566 0.679353 0.756018 +H -4.373616 1.212902 -0.893388 +H -5.845120 -0.837919 0.613039 +H -6.326756 0.703502 0.383321 diff --git a/structures_3d/SYJFEGQWDCRVNX-UHFFFAOYSA-N.pdb b/structures_3d/SYJFEGQWDCRVNX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4c3afc419aded9a277579089c176596762615b93 --- /dev/null +++ b/structures_3d/SYJFEGQWDCRVNX-UHFFFAOYSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 -0.744 -1.820 0.585 1.00 0.00 C +HETATM 2 C2 UNL 1 0.665 -1.935 0.039 1.00 0.00 C +HETATM 3 N1 UNL 1 1.372 -0.658 0.286 1.00 0.00 N1+ +HETATM 4 C3 UNL 1 2.687 -0.703 0.627 1.00 0.00 C +HETATM 5 C4 UNL 1 3.404 0.458 0.871 1.00 0.00 C +HETATM 6 C5 UNL 1 2.770 1.682 0.758 1.00 0.00 C +HETATM 7 C6 UNL 1 1.430 1.725 0.391 1.00 0.00 C +HETATM 8 C7 UNL 1 0.721 0.537 0.140 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.699 0.501 -0.273 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.361 1.582 -0.882 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.704 1.484 -1.226 1.00 0.00 C +HETATM 12 C11 UNL 1 -3.388 0.312 -0.961 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.717 -0.746 -0.367 1.00 0.00 C +HETATM 14 N2 UNL 1 -1.400 -0.652 -0.049 1.00 0.00 N1+ +HETATM 15 H1 UNL 1 -1.318 -2.723 0.358 1.00 0.00 H +HETATM 16 H2 UNL 1 -0.759 -1.632 1.664 1.00 0.00 H +HETATM 17 H3 UNL 1 0.680 -2.090 -1.046 1.00 0.00 H +HETATM 18 H4 UNL 1 1.203 -2.748 0.536 1.00 0.00 H +HETATM 19 H5 UNL 1 3.166 -1.678 0.702 1.00 0.00 H +HETATM 20 H6 UNL 1 4.457 0.410 1.147 1.00 0.00 H +HETATM 21 H7 UNL 1 3.321 2.605 0.951 1.00 0.00 H +HETATM 22 H8 UNL 1 0.956 2.703 0.315 1.00 0.00 H +HETATM 23 H9 UNL 1 -0.847 2.517 -1.107 1.00 0.00 H +HETATM 24 H10 UNL 1 -3.218 2.324 -1.697 1.00 0.00 H +HETATM 25 H11 UNL 1 -4.444 0.224 -1.216 1.00 0.00 H +HETATM 26 H12 UNL 1 -3.236 -1.677 -0.142 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 17 18 +CONECT 3 4 4 8 +CONECT 4 5 19 +CONECT 5 6 6 20 +CONECT 6 7 21 +CONECT 7 8 8 22 +CONECT 8 9 +CONECT 9 10 10 14 +CONECT 10 11 23 +CONECT 11 12 12 24 +CONECT 12 13 25 +CONECT 13 14 14 26 +END diff --git a/structures_3d/SYJFEGQWDCRVNX-UHFFFAOYSA-N.sdf b/structures_3d/SYJFEGQWDCRVNX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5c91b049604208927d04f5d1016698614c5d8838 --- /dev/null +++ b/structures_3d/SYJFEGQWDCRVNX-UHFFFAOYSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 26 28 0 0 0 0 0 0 0 0999 V2000 + -0.7441 -1.8196 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6653 -1.9352 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3721 -0.6576 0.2864 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6868 -0.7031 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4042 0.4577 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7703 1.6824 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4304 1.7246 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7206 0.5365 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6988 0.5012 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3610 1.5824 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7038 1.4844 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3880 0.3115 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7172 -0.7464 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3996 -0.6522 -0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3178 -2.7233 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7585 -1.6324 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6804 -2.0901 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2029 -2.7481 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1659 -1.6779 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4573 0.4096 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3210 2.6046 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9563 2.7030 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8468 2.5167 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2175 2.3243 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4440 0.2238 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2363 -1.6767 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 1 1 0 + 8 3 1 0 + 14 9 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 2 18 1 0 + 4 19 1 0 + 5 20 1 0 + 6 21 1 0 + 7 22 1 0 + 10 23 1 0 + 11 24 1 0 + 12 25 1 0 + 13 26 1 0 +M CHG 2 3 1 14 1 +M END diff --git a/structures_3d/SYJFEGQWDCRVNX-UHFFFAOYSA-N.xyz b/structures_3d/SYJFEGQWDCRVNX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..20e9673bedae4e0dcb2248d34014f5981aced98f --- /dev/null +++ b/structures_3d/SYJFEGQWDCRVNX-UHFFFAOYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -0.744131 -1.819554 0.584630 +C 0.665310 -1.935242 0.038817 +N 1.372100 -0.657568 0.286421 +C 2.686802 -0.703055 0.626973 +C 3.404187 0.457748 0.870676 +C 2.770280 1.682350 0.757966 +C 1.430418 1.724558 0.391327 +C 0.720629 0.536522 0.140380 +C -0.698837 0.501156 -0.272806 +C -1.361005 1.582421 -0.881594 +C -2.703815 1.484379 -1.226085 +C -3.388035 0.311506 -0.960722 +C -2.717213 -0.746402 -0.367154 +N -1.399583 -0.652228 -0.048630 +H -1.317794 -2.723254 0.358227 +H -0.758520 -1.632440 1.664051 +H 0.680419 -2.090125 -1.045689 +H 1.202912 -2.748122 0.536056 +H 3.165907 -1.677916 0.702351 +H 4.457343 0.409643 1.147339 +H 3.320970 2.604575 0.950834 +H 0.956327 2.702983 0.314870 +H -0.846776 2.516661 -1.106739 +H -3.217539 2.324316 -1.696787 +H -4.444049 0.223798 -1.215937 +H -3.236307 -1.676706 -0.142093 diff --git a/structures_3d/SZBLJPJRYKGBLY-UHFFFAOYSA-N.pdb b/structures_3d/SZBLJPJRYKGBLY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b561afaa6376386081aefb53cd638db90fae982b --- /dev/null +++ b/structures_3d/SZBLJPJRYKGBLY-UHFFFAOYSA-N.pdb @@ -0,0 +1,79 @@ +HETATM 1 C1 UNL 1 -5.142 -1.274 -0.362 1.00 0.00 C +HETATM 2 O1 UNL 1 -6.196 -0.754 0.093 1.00 0.00 O +HETATM 3 C2 UNL 1 -3.876 -0.600 -0.129 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.133 -0.882 0.996 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.644 -1.809 1.880 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.989 -2.156 3.040 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.785 -1.536 3.298 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.280 -0.611 2.410 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.911 -0.244 1.242 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.391 0.695 0.372 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.162 0.961 -0.756 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.742 1.880 -1.694 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.498 2.151 -2.817 1.00 0.00 C +HETATM 14 C13 UNL 1 -3.698 1.524 -3.055 1.00 0.00 C +HETATM 15 C14 UNL 1 -4.136 0.601 -2.129 1.00 0.00 C +HETATM 16 C15 UNL 1 -3.365 0.335 -0.998 1.00 0.00 C +HETATM 17 C16 UNL 1 -0.085 1.342 0.622 1.00 0.00 C +HETATM 18 N1 UNL 1 0.953 0.513 0.197 1.00 0.00 N +HETATM 19 C17 UNL 1 0.978 0.123 -1.167 1.00 0.00 C +HETATM 20 C18 UNL 1 2.014 0.125 1.007 1.00 0.00 C +HETATM 21 C19 UNL 1 3.118 -0.575 0.256 1.00 0.00 C +HETATM 22 C20 UNL 1 3.981 0.239 -0.474 1.00 0.00 C +HETATM 23 C21 UNL 1 5.023 -0.303 -1.211 1.00 0.00 C +HETATM 24 C22 UNL 1 5.173 -1.674 -1.194 1.00 0.00 C +HETATM 25 C23 UNL 1 4.314 -2.503 -0.466 1.00 0.00 C +HETATM 26 C24 UNL 1 3.268 -1.943 0.272 1.00 0.00 C +HETATM 27 B1 UNL 1 3.814 1.801 -0.490 1.00 0.00 B +HETATM 28 O2 UNL 1 3.958 2.540 0.776 1.00 0.00 O +HETATM 29 O3 UNL 1 4.153 2.567 -1.714 1.00 0.00 O +HETATM 30 H1 UNL 1 -5.215 -2.215 -0.917 1.00 0.00 H +HETATM 31 H2 UNL 1 -4.597 -2.312 1.696 1.00 0.00 H +HETATM 32 H3 UNL 1 -3.361 -2.878 3.754 1.00 0.00 H +HETATM 33 H4 UNL 1 -1.225 -1.783 4.216 1.00 0.00 H +HETATM 34 H5 UNL 1 -0.344 -0.150 2.672 1.00 0.00 H +HETATM 35 H6 UNL 1 -0.813 2.423 -1.605 1.00 0.00 H +HETATM 36 H7 UNL 1 -2.181 2.874 -3.569 1.00 0.00 H +HETATM 37 H8 UNL 1 -4.309 1.719 -3.929 1.00 0.00 H +HETATM 38 H9 UNL 1 -5.090 0.083 -2.289 1.00 0.00 H +HETATM 39 H10 UNL 1 0.043 1.551 1.715 1.00 0.00 H +HETATM 40 H11 UNL 1 0.042 2.329 0.123 1.00 0.00 H +HETATM 41 H12 UNL 1 0.028 -0.358 -1.447 1.00 0.00 H +HETATM 42 H13 UNL 1 1.832 -0.576 -1.341 1.00 0.00 H +HETATM 43 H14 UNL 1 1.139 1.023 -1.790 1.00 0.00 H +HETATM 44 H15 UNL 1 1.692 -0.651 1.747 1.00 0.00 H +HETATM 45 H16 UNL 1 2.455 0.959 1.580 1.00 0.00 H +HETATM 46 H17 UNL 1 5.710 0.320 -1.789 1.00 0.00 H +HETATM 47 H18 UNL 1 6.002 -2.100 -1.781 1.00 0.00 H +HETATM 48 H19 UNL 1 4.467 -3.591 -0.480 1.00 0.00 H +HETATM 49 H20 UNL 1 2.585 -2.560 0.847 1.00 0.00 H +HETATM 50 H21 UNL 1 4.569 2.121 1.409 1.00 0.00 H +HETATM 51 H22 UNL 1 4.857 3.238 -1.491 1.00 0.00 H +CONECT 1 2 2 3 30 +CONECT 3 4 16 16 +CONECT 4 5 5 9 +CONECT 5 6 31 +CONECT 6 7 7 32 +CONECT 7 8 33 +CONECT 8 9 9 34 +CONECT 9 10 +CONECT 10 11 11 17 +CONECT 11 12 16 +CONECT 12 13 13 35 +CONECT 13 14 36 +CONECT 14 15 15 37 +CONECT 15 16 38 +CONECT 17 18 39 40 +CONECT 18 19 20 +CONECT 19 41 42 43 +CONECT 20 21 44 45 +CONECT 21 22 26 26 +CONECT 22 23 23 27 +CONECT 23 24 46 +CONECT 24 25 25 47 +CONECT 25 26 48 +CONECT 26 49 +CONECT 27 28 29 +CONECT 28 50 +CONECT 29 51 +END diff --git a/structures_3d/SZBLJPJRYKGBLY-UHFFFAOYSA-N.sdf b/structures_3d/SZBLJPJRYKGBLY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f246a72957d17899f5e627ec01f7dcd928ff8a48 --- /dev/null +++ b/structures_3d/SZBLJPJRYKGBLY-UHFFFAOYSA-N.sdf @@ -0,0 +1,110 @@ + + RDKit 3D + + 51 54 0 0 0 0 0 0 0 0999 V2000 + -5.1423 -1.2737 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1961 -0.7539 0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8762 -0.5996 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1328 -0.8819 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6440 -1.8095 1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9888 -2.1557 3.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7845 -1.5360 3.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2801 -0.6106 2.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9107 -0.2445 1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3913 0.6947 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1623 0.9612 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7421 1.8800 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4985 2.1511 -2.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6981 1.5236 -3.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1358 0.6012 -2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3646 0.3348 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0854 1.3423 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9535 0.5127 0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9782 0.1234 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0144 0.1253 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1182 -0.5754 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9812 0.2390 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0235 -0.3034 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1734 -1.6742 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3144 -2.5033 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2680 -1.9431 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8144 1.8013 -0.4905 B 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9578 2.5398 0.7764 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1527 2.5667 -1.7139 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2154 -2.2150 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5970 -2.3118 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3613 -2.8776 3.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2255 -1.7831 4.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3442 -0.1496 2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8134 2.4233 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1810 2.8743 -3.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3094 1.7188 -3.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0900 0.0834 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0430 1.5510 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0423 2.3293 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0279 -0.3583 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8319 -0.5756 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1394 1.0230 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6924 -0.6509 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4547 0.9593 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7104 0.3199 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0019 -2.1003 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4668 -3.5910 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5847 -2.5603 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5687 2.1215 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8570 3.2376 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 10 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 22 27 1 0 + 27 28 1 0 + 27 29 1 0 + 16 3 2 0 + 26 21 2 0 + 9 4 1 0 + 16 11 1 0 + 1 30 1 0 + 5 31 1 0 + 6 32 1 0 + 7 33 1 0 + 8 34 1 0 + 12 35 1 0 + 13 36 1 0 + 14 37 1 0 + 15 38 1 0 + 17 39 1 0 + 17 40 1 0 + 19 41 1 0 + 19 42 1 0 + 19 43 1 0 + 20 44 1 0 + 20 45 1 0 + 23 46 1 0 + 24 47 1 0 + 25 48 1 0 + 26 49 1 0 + 28 50 1 0 + 29 51 1 0 +M END diff --git a/structures_3d/SZBLJPJRYKGBLY-UHFFFAOYSA-N.xyz b/structures_3d/SZBLJPJRYKGBLY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c0e7e13343a4ccd69b24958d5277c1c90a471963 --- /dev/null +++ b/structures_3d/SZBLJPJRYKGBLY-UHFFFAOYSA-N.xyz @@ -0,0 +1,53 @@ +51 + +C -5.142282 -1.273696 -0.362031 +O -6.196069 -0.753856 0.093234 +C -3.876205 -0.599633 -0.128576 +C -3.132783 -0.881858 0.996265 +C -3.643981 -1.809481 1.879534 +C -2.988824 -2.155733 3.040125 +C -1.784549 -1.536040 3.297797 +C -1.280129 -0.610642 2.410411 +C -1.910724 -0.244499 1.241823 +C -1.391268 0.694694 0.371972 +C -2.162298 0.961187 -0.755900 +C -1.742131 1.880033 -1.693648 +C -2.498471 2.151104 -2.816981 +C -3.698096 1.523628 -3.054558 +C -4.135785 0.601170 -2.128613 +C -3.364647 0.334768 -0.998018 +C -0.085429 1.342282 0.621851 +N 0.953467 0.512736 0.197227 +C 0.978215 0.123363 -1.166992 +C 2.014422 0.125264 1.007362 +C 3.118233 -0.575355 0.255918 +C 3.981212 0.239041 -0.474030 +C 5.023456 -0.303397 -1.210899 +C 5.173417 -1.674196 -1.194215 +C 4.314393 -2.503313 -0.465977 +C 3.267992 -1.943147 0.272399 +B 3.814406 1.801266 -0.490479 +O 3.957784 2.539812 0.776408 +O 4.152744 2.566679 -1.713853 +H -5.215425 -2.214965 -0.917079 +H -4.596958 -2.311835 1.696131 +H -3.361263 -2.877618 3.753612 +H -1.225471 -1.783149 4.216304 +H -0.344196 -0.149632 2.672074 +H -0.813391 2.423338 -1.604739 +H -2.181034 2.874332 -3.568687 +H -4.309384 1.718779 -3.928763 +H -5.090031 0.083411 -2.288570 +H 0.043033 1.551048 1.715464 +H 0.042339 2.329323 0.122726 +H 0.027892 -0.358260 -1.446827 +H 1.831914 -0.575637 -1.341002 +H 1.139385 1.022968 -1.789517 +H 1.692426 -0.650904 1.746680 +H 2.454749 0.959262 1.580484 +H 5.710368 0.319920 -1.789210 +H 6.001855 -2.100282 -1.780567 +H 4.466817 -3.591004 -0.479830 +H 2.584672 -2.560345 0.847122 +H 4.568673 2.121476 1.408903 +H 4.856960 3.237594 -1.490557 diff --git a/structures_3d/SZQUEWJRBJDHSM-UHFFFAOYSA-N.pdb b/structures_3d/SZQUEWJRBJDHSM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c5f536f0367a3c582cb2d8c93b0cee9e74d73dd --- /dev/null +++ b/structures_3d/SZQUEWJRBJDHSM-UHFFFAOYSA-N.pdb @@ -0,0 +1,6 @@ +HETATM 1 N1 UNL 1 0.000 0.000 0.096 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -0.265 0.998 0.786 1.00 0.00 O +HETATM 3 O2 UNL 1 -0.904 -0.584 -0.525 1.00 0.00 O1- +HETATM 4 O3 UNL 1 1.169 -0.414 0.027 1.00 0.00 O1- +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/SZQUEWJRBJDHSM-UHFFFAOYSA-N.sdf b/structures_3d/SZQUEWJRBJDHSM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bc451cb751e59c2ac508b49fc1b8fba7057f6865 --- /dev/null +++ b/structures_3d/SZQUEWJRBJDHSM-UHFFFAOYSA-N.sdf @@ -0,0 +1,13 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2653 0.9981 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9037 -0.5837 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1689 -0.4145 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 3 1 1 3 -1 4 -1 +M END diff --git a/structures_3d/SZQUEWJRBJDHSM-UHFFFAOYSA-N.xyz b/structures_3d/SZQUEWJRBJDHSM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..763a27c1a3234ea5fd0db2a7ee5bbf3db18d7a5e --- /dev/null +++ b/structures_3d/SZQUEWJRBJDHSM-UHFFFAOYSA-N.xyz @@ -0,0 +1,6 @@ +4 + +N 0.000000 0.000000 0.096019 +O -0.265293 0.998148 0.786191 +O -0.903657 -0.583656 -0.525083 +O 1.168950 -0.414492 0.026948 diff --git a/structures_3d/TUTNHWJJFPQYAG-UHFFFAOYSA-M.pdb b/structures_3d/TUTNHWJJFPQYAG-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..54054ae50679534fa5591de1da5ac811a9ed9952 --- /dev/null +++ b/structures_3d/TUTNHWJJFPQYAG-UHFFFAOYSA-M.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 2.267 -0.121 -0.053 1.00 0.00 C +HETATM 2 N1 UNL 1 0.830 -0.031 -0.083 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 0.282 -0.258 -1.396 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.209 -0.238 -1.324 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.679 0.077 0.080 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.165 -1.099 0.912 1.00 0.00 C +HETATM 7 C6 UNL 1 0.336 -0.956 0.912 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.984 1.310 0.648 1.00 0.00 C +HETATM 9 C8 UNL 1 0.468 1.349 0.236 1.00 0.00 C +HETATM 10 I1 UNL 1 0.000 0.000 0.000 1.00 0.00 I1- +HETATM 11 H1 UNL 1 2.653 0.645 0.674 1.00 0.00 H +HETATM 12 H2 UNL 1 2.600 -1.099 0.385 1.00 0.00 H +HETATM 13 H3 UNL 1 2.749 0.061 -1.028 1.00 0.00 H +HETATM 14 H4 UNL 1 0.704 -1.126 -1.919 1.00 0.00 H +HETATM 15 H5 UNL 1 0.569 0.635 -2.010 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.554 -1.286 -1.526 1.00 0.00 H +HETATM 17 H7 UNL 1 -1.684 0.457 -2.037 1.00 0.00 H +HETATM 18 H8 UNL 1 -2.765 0.193 0.129 1.00 0.00 H +HETATM 19 H9 UNL 1 -1.611 -1.100 1.920 1.00 0.00 H +HETATM 20 H10 UNL 1 -1.485 -2.007 0.376 1.00 0.00 H +HETATM 21 H11 UNL 1 0.789 -1.940 0.697 1.00 0.00 H +HETATM 22 H12 UNL 1 0.631 -0.591 1.906 1.00 0.00 H +HETATM 23 H13 UNL 1 -0.981 1.168 1.761 1.00 0.00 H +HETATM 24 H14 UNL 1 -1.515 2.240 0.395 1.00 0.00 H +HETATM 25 H15 UNL 1 0.614 1.972 -0.664 1.00 0.00 H +HETATM 26 H16 UNL 1 1.140 1.746 1.009 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 7 9 +CONECT 3 4 14 15 +CONECT 4 5 16 17 +CONECT 5 6 8 18 +CONECT 6 7 19 20 +CONECT 7 21 22 +CONECT 8 9 23 24 +CONECT 9 25 26 +END diff --git a/structures_3d/TUTNHWJJFPQYAG-UHFFFAOYSA-M.sdf b/structures_3d/TUTNHWJJFPQYAG-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e13a5bea1b91492b163450b1d865942b9b4998fa --- /dev/null +++ b/structures_3d/TUTNHWJJFPQYAG-UHFFFAOYSA-M.sdf @@ -0,0 +1,58 @@ + + RDKit 3D + + 26 26 0 0 0 0 0 0 0 0999 V2000 + 2.2673 -0.1207 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8304 -0.0314 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2815 -0.2578 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2090 -0.2375 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6789 0.0774 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1653 -1.0986 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3358 -0.9561 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9843 1.3096 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4677 1.3490 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6534 0.6445 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6002 -1.0994 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7490 0.0605 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7045 -1.1259 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5689 0.6349 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5540 -1.2865 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6841 0.4570 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7647 0.1930 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6111 -1.0997 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4847 -2.0072 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7887 -1.9404 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6311 -0.5912 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9814 1.1678 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5149 2.2405 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6141 1.9719 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1399 1.7465 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 7 2 1 0 + 9 2 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 + 8 24 1 0 + 9 25 1 0 + 9 26 1 0 +M CHG 2 2 1 10 -1 +M END diff --git a/structures_3d/TUTNHWJJFPQYAG-UHFFFAOYSA-M.xyz b/structures_3d/TUTNHWJJFPQYAG-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c4ac52c05fd6de565b532bf94e84628b8b38fc7c --- /dev/null +++ b/structures_3d/TUTNHWJJFPQYAG-UHFFFAOYSA-M.xyz @@ -0,0 +1,28 @@ +26 + +C 2.267345 -0.120748 -0.053083 +N 0.830420 -0.031396 -0.082668 +C 0.281543 -0.257778 -1.395912 +C -1.208974 -0.237501 -1.323567 +C -1.678907 0.077373 0.079662 +C -1.165350 -1.098599 0.911722 +C 0.335833 -0.956128 0.911510 +C -0.984272 1.309616 0.648111 +C 0.467720 1.349042 0.236231 +I 0.000000 0.000000 0.000000 +H 2.653381 0.644503 0.673647 +H 2.600168 -1.099421 0.384694 +H 2.748977 0.060538 -1.027825 +H 0.704472 -1.125851 -1.918693 +H 0.568920 0.634857 -2.009514 +H -1.553983 -1.286479 -1.525901 +H -1.684148 0.456975 -2.037380 +H -2.764699 0.192952 0.128627 +H -1.611126 -1.099698 1.919533 +H -1.484710 -2.007208 0.376157 +H 0.788717 -1.940408 0.697339 +H 0.631069 -0.591222 1.905900 +H -0.981443 1.167756 1.761072 +H -1.514912 2.240484 0.395225 +H 0.614059 1.971860 -0.664178 +H 1.139897 1.746481 1.009291 diff --git a/structures_3d/TUXYZHVUPGXXQG-UHFFFAOYSA-N.pdb b/structures_3d/TUXYZHVUPGXXQG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..128b0bcacdbd0d98827aaf8ab6580a77b163d562 --- /dev/null +++ b/structures_3d/TUXYZHVUPGXXQG-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 BR1 UNL 1 -4.013 0.090 0.137 1.00 0.00 BR +HETATM 2 C1 UNL 1 -2.125 0.081 0.070 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.435 -1.128 0.159 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.038 -1.137 0.109 1.00 0.00 C +HETATM 5 C4 UNL 1 0.667 0.066 -0.031 1.00 0.00 C +HETATM 6 C5 UNL 1 2.149 0.108 -0.088 1.00 0.00 C +HETATM 7 O1 UNL 1 2.829 1.110 -0.208 1.00 0.00 O +HETATM 8 O2 UNL 1 2.709 -1.110 0.007 1.00 0.00 O +HETATM 9 C6 UNL 1 -0.035 1.276 -0.119 1.00 0.00 C +HETATM 10 C7 UNL 1 -1.432 1.283 -0.069 1.00 0.00 C +HETATM 11 H1 UNL 1 -1.973 -2.067 0.267 1.00 0.00 H +HETATM 12 H2 UNL 1 0.489 -2.085 0.180 1.00 0.00 H +HETATM 13 H3 UNL 1 3.672 -0.931 -0.046 1.00 0.00 H +HETATM 14 H4 UNL 1 0.503 2.216 -0.228 1.00 0.00 H +HETATM 15 H5 UNL 1 -1.966 2.228 -0.139 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 10 10 +CONECT 3 4 4 11 +CONECT 4 5 12 +CONECT 5 6 9 9 +CONECT 6 7 7 8 +CONECT 8 13 +CONECT 9 10 14 +CONECT 10 15 +END diff --git a/structures_3d/TUXYZHVUPGXXQG-UHFFFAOYSA-N.sdf b/structures_3d/TUXYZHVUPGXXQG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f200fec4f3f062aa149385d02a4547d5bad1a91b --- /dev/null +++ b/structures_3d/TUXYZHVUPGXXQG-UHFFFAOYSA-N.sdf @@ -0,0 +1,35 @@ + + RDKit 3D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + -4.0135 0.0905 0.1375 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1245 0.0812 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4355 -1.1281 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0383 -1.1367 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6672 0.0660 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1486 0.1080 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8287 1.1100 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7093 -1.1104 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0352 1.2755 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4318 1.2832 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9734 -2.0666 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4893 -2.0851 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6717 -0.9307 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5030 2.2156 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9656 2.2276 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 2 0 + 9 10 1 0 + 10 2 2 0 + 3 11 1 0 + 4 12 1 0 + 8 13 1 0 + 9 14 1 0 + 10 15 1 0 +M END diff --git a/structures_3d/TUXYZHVUPGXXQG-UHFFFAOYSA-N.xyz b/structures_3d/TUXYZHVUPGXXQG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..591db53ab65973eb73580b0c1f74cfc42fa10a05 --- /dev/null +++ b/structures_3d/TUXYZHVUPGXXQG-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +Br -4.013492 0.090457 0.137464 +C -2.124510 0.081154 0.069616 +C -1.435464 -1.128075 0.158992 +C -0.038322 -1.136686 0.108975 +C 0.667174 0.065982 -0.030519 +C 2.148630 0.107968 -0.088393 +O 2.828662 1.110025 -0.207975 +O 2.709312 -1.110352 0.006516 +C -0.035191 1.275509 -0.119439 +C -1.431751 1.283164 -0.069352 +H -1.973436 -2.066560 0.267386 +H 0.489257 -2.085073 0.179539 +H 3.671675 -0.930695 -0.045502 +H 0.503017 2.215579 -0.227994 +H -1.965560 2.227604 -0.139314 diff --git a/structures_3d/TVLSRXXIMLFWEO-UHFFFAOYSA-N.pdb b/structures_3d/TVLSRXXIMLFWEO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3a9a42cf3438d3995b1b83a9178df9f52838880c --- /dev/null +++ b/structures_3d/TVLSRXXIMLFWEO-UHFFFAOYSA-N.pdb @@ -0,0 +1,59 @@ +HETATM 1 C1 UNL 1 -2.727 3.876 -0.187 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.412 2.506 0.393 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.926 1.542 -0.693 1.00 0.00 C +HETATM 4 N1 UNL 1 -1.718 0.165 -0.232 1.00 0.00 N +HETATM 5 C4 UNL 1 -0.629 -0.054 0.739 1.00 0.00 C +HETATM 6 C5 UNL 1 0.771 0.197 0.172 1.00 0.00 C +HETATM 7 O1 UNL 1 1.728 -0.213 1.161 1.00 0.00 O +HETATM 8 C6 UNL 1 2.999 -0.209 0.643 1.00 0.00 C +HETATM 9 C7 UNL 1 3.808 0.928 0.763 1.00 0.00 C +HETATM 10 C8 UNL 1 5.116 0.917 0.275 1.00 0.00 C +HETATM 11 C9 UNL 1 5.619 -0.240 -0.317 1.00 0.00 C +HETATM 12 C10 UNL 1 4.834 -1.387 -0.421 1.00 0.00 C +HETATM 13 C11 UNL 1 3.528 -1.373 0.069 1.00 0.00 C +HETATM 14 CL1 UNL 1 2.593 -2.821 -0.053 1.00 0.00 CL +HETATM 15 CL2 UNL 1 7.230 -0.255 -0.920 1.00 0.00 CL +HETATM 16 CL3 UNL 1 3.231 2.370 1.518 1.00 0.00 CL +HETATM 17 C12 UNL 1 -2.875 -0.626 -0.182 1.00 0.00 C +HETATM 18 O2 UNL 1 -4.028 -0.216 -0.205 1.00 0.00 O +HETATM 19 N2 UNL 1 -2.658 -2.017 -0.207 1.00 0.00 N +HETATM 20 C13 UNL 1 -1.541 -2.745 -0.578 1.00 0.00 C +HETATM 21 C14 UNL 1 -1.881 -4.069 -0.436 1.00 0.00 C +HETATM 22 N3 UNL 1 -3.179 -4.194 -0.032 1.00 0.00 N +HETATM 23 C15 UNL 1 -3.627 -2.962 0.064 1.00 0.00 C +HETATM 24 H1 UNL 1 -3.062 4.555 0.604 1.00 0.00 H +HETATM 25 H2 UNL 1 -1.842 4.315 -0.659 1.00 0.00 H +HETATM 26 H3 UNL 1 -3.522 3.812 -0.937 1.00 0.00 H +HETATM 27 H4 UNL 1 -3.305 2.110 0.887 1.00 0.00 H +HETATM 28 H5 UNL 1 -1.646 2.621 1.168 1.00 0.00 H +HETATM 29 H6 UNL 1 -2.660 1.516 -1.509 1.00 0.00 H +HETATM 30 H7 UNL 1 -0.990 1.901 -1.133 1.00 0.00 H +HETATM 31 H8 UNL 1 -0.680 -1.061 1.166 1.00 0.00 H +HETATM 32 H9 UNL 1 -0.802 0.597 1.603 1.00 0.00 H +HETATM 33 H10 UNL 1 0.903 1.262 -0.049 1.00 0.00 H +HETATM 34 H11 UNL 1 0.900 -0.369 -0.758 1.00 0.00 H +HETATM 35 H12 UNL 1 5.741 1.801 0.363 1.00 0.00 H +HETATM 36 H13 UNL 1 5.242 -2.288 -0.872 1.00 0.00 H +HETATM 37 H14 UNL 1 -0.633 -2.278 -0.924 1.00 0.00 H +HETATM 38 H15 UNL 1 -1.263 -4.938 -0.623 1.00 0.00 H +HETATM 39 H16 UNL 1 -4.635 -2.676 0.339 1.00 0.00 H +CONECT 1 2 24 25 26 +CONECT 2 3 27 28 +CONECT 3 4 29 30 +CONECT 4 5 17 +CONECT 5 6 31 32 +CONECT 6 7 33 34 +CONECT 7 8 +CONECT 8 9 9 13 +CONECT 9 10 16 +CONECT 10 11 11 35 +CONECT 11 12 15 +CONECT 12 13 13 36 +CONECT 13 14 +CONECT 17 18 18 19 +CONECT 19 20 23 +CONECT 20 21 21 37 +CONECT 21 22 38 +CONECT 22 23 23 +CONECT 23 39 +END diff --git a/structures_3d/TVLSRXXIMLFWEO-UHFFFAOYSA-N.sdf b/structures_3d/TVLSRXXIMLFWEO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e905802cb0705ecdf99b24d143973689474262fc --- /dev/null +++ b/structures_3d/TVLSRXXIMLFWEO-UHFFFAOYSA-N.sdf @@ -0,0 +1,84 @@ + + RDKit 3D + + 39 40 0 0 0 0 0 0 0 0999 V2000 + -2.7271 3.8764 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4115 2.5063 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9261 1.5423 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7184 0.1647 -0.2323 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6289 -0.0544 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7707 0.1969 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7276 -0.2130 1.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9990 -0.2092 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8083 0.9279 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1157 0.9165 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6186 -0.2400 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8345 -1.3870 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5277 -1.3732 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5930 -2.8210 -0.0528 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2298 -0.2547 -0.9201 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2307 2.3699 1.5180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8749 -0.6261 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0284 -0.2161 -0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6576 -2.0174 -0.2075 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5411 -2.7451 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8813 -4.0688 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1794 -4.1944 -0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6273 -2.9621 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0618 4.5547 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8424 4.3154 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5217 3.8116 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3053 2.1104 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6457 2.6213 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6602 1.5156 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9897 1.9014 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6798 -1.0605 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8024 0.5973 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9032 1.2616 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8996 -0.3687 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7415 1.8014 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2416 -2.2883 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6328 -2.2778 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2626 -4.9376 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6350 -2.6762 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 11 15 1 0 + 9 16 1 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 13 8 1 0 + 23 19 1 0 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 2 27 1 0 + 2 28 1 0 + 3 29 1 0 + 3 30 1 0 + 5 31 1 0 + 5 32 1 0 + 6 33 1 0 + 6 34 1 0 + 10 35 1 0 + 12 36 1 0 + 20 37 1 0 + 21 38 1 0 + 23 39 1 0 +M END diff --git a/structures_3d/TVLSRXXIMLFWEO-UHFFFAOYSA-N.xyz b/structures_3d/TVLSRXXIMLFWEO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..286d22c6509c3fcab511dee88c27b2316ee79c9b --- /dev/null +++ b/structures_3d/TVLSRXXIMLFWEO-UHFFFAOYSA-N.xyz @@ -0,0 +1,41 @@ +39 + +C -2.727086 3.876420 -0.186856 +C -2.411501 2.506286 0.392853 +C -1.926084 1.542318 -0.693288 +N -1.718395 0.164666 -0.232261 +C -0.628939 -0.054423 0.738841 +C 0.770729 0.196926 0.172444 +O 1.727555 -0.212952 1.160701 +C 2.998985 -0.209186 0.643017 +C 3.808346 0.927867 0.763466 +C 5.115675 0.916543 0.274949 +C 5.618633 -0.239999 -0.317415 +C 4.834474 -1.386962 -0.420544 +C 3.527675 -1.373196 0.068670 +Cl 2.593044 -2.820970 -0.052823 +Cl 7.229828 -0.254670 -0.920095 +Cl 3.230709 2.369931 1.518012 +C -2.874920 -0.626131 -0.181868 +O -4.028409 -0.216070 -0.204545 +N -2.657646 -2.017426 -0.207464 +C -1.541079 -2.745085 -0.577772 +C -1.881275 -4.068812 -0.435772 +N -3.179424 -4.194360 -0.032171 +C -3.627295 -2.962085 0.063890 +H -3.061814 4.554691 0.604256 +H -1.842439 4.315364 -0.659185 +H -3.521743 3.811578 -0.936924 +H -3.305264 2.110402 0.887441 +H -1.645742 2.621292 1.167571 +H -2.660192 1.515619 -1.508944 +H -0.989709 1.901440 -1.133185 +H -0.679783 -1.060542 1.166172 +H -0.802354 0.597276 1.603463 +H 0.903221 1.261568 -0.049379 +H 0.899574 -0.368723 -0.758438 +H 5.741495 1.801353 0.363015 +H 5.241579 -2.288334 -0.872240 +H -0.632846 -2.277794 -0.923680 +H -1.262570 -4.937575 -0.622802 +H -4.635015 -2.676247 0.338891 diff --git a/structures_3d/TVOGEPLDNYTAHD-UHFFFAOYSA-N.pdb b/structures_3d/TVOGEPLDNYTAHD-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..caca3ba1be53777236f679374799d21a0afb5feb --- /dev/null +++ b/structures_3d/TVOGEPLDNYTAHD-UHFFFAOYSA-N.pdb @@ -0,0 +1,77 @@ +HETATM 1 C1 UNL 1 -5.367 -1.508 1.727 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.701 -0.461 0.825 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.045 -1.172 -0.381 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.462 -0.278 -1.490 1.00 0.00 C +HETATM 5 C5 UNL 1 -4.521 0.688 -2.029 1.00 0.00 C +HETATM 6 O1 UNL 1 -5.615 0.391 -2.480 1.00 0.00 O +HETATM 7 O2 UNL 1 -4.153 1.990 -1.951 1.00 0.00 O +HETATM 8 N1 UNL 1 -2.259 0.441 -1.080 1.00 0.00 N +HETATM 9 C6 UNL 1 -1.044 -0.176 -0.901 1.00 0.00 C +HETATM 10 O3 UNL 1 -0.876 -1.380 -1.090 1.00 0.00 O +HETATM 11 C7 UNL 1 0.095 0.779 -0.482 1.00 0.00 C +HETATM 12 N2 UNL 1 1.187 -0.013 0.049 1.00 0.00 N +HETATM 13 C8 UNL 1 1.205 -0.398 1.372 1.00 0.00 C +HETATM 14 O4 UNL 1 0.516 0.122 2.245 1.00 0.00 O +HETATM 15 C9 UNL 1 2.200 -1.538 1.664 1.00 0.00 C +HETATM 16 C10 UNL 1 3.556 -0.983 2.136 1.00 0.00 C +HETATM 17 C11 UNL 1 4.277 -0.072 1.167 1.00 0.00 C +HETATM 18 C12 UNL 1 5.054 -0.601 0.127 1.00 0.00 C +HETATM 19 C13 UNL 1 5.704 0.243 -0.777 1.00 0.00 C +HETATM 20 C14 UNL 1 5.575 1.621 -0.640 1.00 0.00 C +HETATM 21 C15 UNL 1 4.809 2.165 0.383 1.00 0.00 C +HETATM 22 C16 UNL 1 4.161 1.321 1.286 1.00 0.00 C +HETATM 23 O5 UNL 1 6.189 2.481 -1.502 1.00 0.00 O +HETATM 24 N3 UNL 1 2.307 -2.432 0.478 1.00 0.00 N +HETATM 25 C17 UNL 1 0.560 1.598 -1.677 1.00 0.00 C +HETATM 26 C18 UNL 1 -3.718 0.365 1.655 1.00 0.00 C +HETATM 27 H1 UNL 1 -4.629 -2.207 2.136 1.00 0.00 H +HETATM 28 H2 UNL 1 -5.882 -1.028 2.566 1.00 0.00 H +HETATM 29 H3 UNL 1 -6.111 -2.086 1.169 1.00 0.00 H +HETATM 30 H4 UNL 1 -5.491 0.208 0.465 1.00 0.00 H +HETATM 31 H5 UNL 1 -3.268 -1.854 -0.012 1.00 0.00 H +HETATM 32 H6 UNL 1 -4.809 -1.811 -0.846 1.00 0.00 H +HETATM 33 H7 UNL 1 -3.164 -0.912 -2.334 1.00 0.00 H +HETATM 34 H8 UNL 1 -4.926 2.468 -2.322 1.00 0.00 H +HETATM 35 H9 UNL 1 -2.346 1.447 -0.977 1.00 0.00 H +HETATM 36 H10 UNL 1 -0.282 1.444 0.304 1.00 0.00 H +HETATM 37 H11 UNL 1 1.621 -0.701 -0.567 1.00 0.00 H +HETATM 38 H12 UNL 1 1.762 -2.137 2.473 1.00 0.00 H +HETATM 39 H13 UNL 1 4.223 -1.818 2.390 1.00 0.00 H +HETATM 40 H14 UNL 1 3.407 -0.440 3.079 1.00 0.00 H +HETATM 41 H15 UNL 1 5.149 -1.678 0.010 1.00 0.00 H +HETATM 42 H16 UNL 1 6.296 -0.192 -1.575 1.00 0.00 H +HETATM 43 H17 UNL 1 4.714 3.243 0.477 1.00 0.00 H +HETATM 44 H18 UNL 1 3.556 1.759 2.077 1.00 0.00 H +HETATM 45 H19 UNL 1 6.689 1.959 -2.150 1.00 0.00 H +HETATM 46 H20 UNL 1 1.369 -2.783 0.260 1.00 0.00 H +HETATM 47 H21 UNL 1 2.854 -3.251 0.739 1.00 0.00 H +HETATM 48 H22 UNL 1 1.391 2.255 -1.397 1.00 0.00 H +HETATM 49 H23 UNL 1 -0.249 2.221 -2.071 1.00 0.00 H +HETATM 50 H24 UNL 1 0.907 0.951 -2.490 1.00 0.00 H +HETATM 51 H25 UNL 1 -4.190 0.719 2.579 1.00 0.00 H +HETATM 52 H26 UNL 1 -3.388 1.255 1.113 1.00 0.00 H +HETATM 53 H27 UNL 1 -2.836 -0.222 1.932 1.00 0.00 H +CONECT 1 2 27 28 29 +CONECT 2 3 26 30 +CONECT 3 4 31 32 +CONECT 4 5 8 33 +CONECT 5 6 6 7 +CONECT 7 34 +CONECT 8 9 35 +CONECT 9 10 10 11 +CONECT 11 12 25 36 +CONECT 12 13 37 +CONECT 13 14 14 15 +CONECT 15 16 24 38 +CONECT 16 17 39 40 +CONECT 17 18 22 22 +CONECT 18 19 19 41 +CONECT 19 20 42 +CONECT 20 21 21 23 +CONECT 21 22 43 +CONECT 22 44 +CONECT 23 45 +CONECT 24 46 47 +CONECT 25 48 49 50 +CONECT 26 51 52 53 +END diff --git a/structures_3d/TVOGEPLDNYTAHD-UHFFFAOYSA-N.sdf b/structures_3d/TVOGEPLDNYTAHD-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..65182f8818b10044e3f73f974ec122738909c465 --- /dev/null +++ b/structures_3d/TVOGEPLDNYTAHD-UHFFFAOYSA-N.sdf @@ -0,0 +1,111 @@ + + RDKit 3D + + 53 53 0 0 0 0 0 0 0 0999 V2000 + -5.3667 -1.5075 1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7005 -0.4611 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0447 -1.1722 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4619 -0.2785 -1.4896 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.5209 0.6884 -2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6152 0.3911 -2.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1530 1.9901 -1.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2595 0.4405 -1.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0436 -0.1757 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8757 -1.3800 -1.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0948 0.7786 -0.4820 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1868 -0.0135 0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2045 -0.3985 1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5156 0.1217 2.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1996 -1.5375 1.6642 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.5559 -0.9835 2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2766 -0.0719 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0542 -0.6012 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7037 0.2430 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5746 1.6209 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8092 2.1652 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1609 1.3213 1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1889 2.4808 -1.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3072 -2.4319 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5603 1.5981 -1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7180 0.3652 1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6293 -2.2066 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8818 -1.0282 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1109 -2.0859 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4914 0.2077 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2677 -1.8540 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8088 -1.8106 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1642 -0.9123 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9265 2.4676 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3463 1.4469 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2815 1.4440 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6207 -0.7006 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7622 -2.1366 2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2232 -1.8182 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4065 -0.4396 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1493 -1.6782 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2961 -0.1917 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7137 3.2428 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5556 1.7591 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6893 1.9588 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3691 -2.7829 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8542 -3.2514 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3910 2.2550 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2493 2.2207 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9070 0.9508 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1895 0.7187 2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3875 1.2548 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8363 -0.2222 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 20 23 1 0 + 15 24 1 0 + 11 25 1 0 + 2 26 1 0 + 22 17 2 0 + 1 27 1 0 + 1 28 1 0 + 1 29 1 0 + 2 30 1 0 + 3 31 1 0 + 3 32 1 0 + 4 33 1 6 + 7 34 1 0 + 8 35 1 0 + 11 36 1 1 + 12 37 1 0 + 15 38 1 1 + 16 39 1 0 + 16 40 1 0 + 18 41 1 0 + 19 42 1 0 + 21 43 1 0 + 22 44 1 0 + 23 45 1 0 + 24 46 1 0 + 24 47 1 0 + 25 48 1 0 + 25 49 1 0 + 25 50 1 0 + 26 51 1 0 + 26 52 1 0 + 26 53 1 0 +M END diff --git a/structures_3d/TVOGEPLDNYTAHD-UHFFFAOYSA-N.xyz b/structures_3d/TVOGEPLDNYTAHD-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..381267454fb492e3522825a38b8e7d8089c21345 --- /dev/null +++ b/structures_3d/TVOGEPLDNYTAHD-UHFFFAOYSA-N.xyz @@ -0,0 +1,55 @@ +53 + +C -5.366701 -1.507508 1.726809 +C -4.700527 -0.461074 0.825362 +C -4.044739 -1.172170 -0.380596 +C -3.461856 -0.278467 -1.489563 +C -4.520860 0.688369 -2.028542 +O -5.615194 0.391104 -2.479937 +O -4.152988 1.990118 -1.951118 +N -2.259465 0.440532 -1.080066 +C -1.043573 -0.175737 -0.900544 +O -0.875724 -1.380036 -1.089878 +C 0.094848 0.778581 -0.481999 +N 1.186763 -0.013466 0.048670 +C 1.204506 -0.398487 1.372295 +O 0.515565 0.121716 2.245161 +C 2.199583 -1.537538 1.664185 +C 3.555947 -0.983487 2.135976 +C 4.276579 -0.071900 1.166716 +C 5.054222 -0.601188 0.126973 +C 5.703736 0.243009 -0.776777 +C 5.574562 1.620902 -0.640125 +C 4.809194 2.165192 0.382901 +C 4.160909 1.321252 1.285730 +O 6.188868 2.480813 -1.502103 +N 2.307185 -2.431911 0.477802 +C 0.560287 1.598073 -1.676732 +C -3.718048 0.365203 1.655222 +H -4.629284 -2.206603 2.135971 +H -5.881815 -1.028211 2.566183 +H -6.110948 -2.085880 1.169092 +H -5.491361 0.207703 0.465106 +H -3.267666 -1.853997 -0.012342 +H -4.808776 -1.810562 -0.845757 +H -3.164186 -0.912264 -2.334495 +H -4.926459 2.467568 -2.322309 +H -2.346350 1.446925 -0.976659 +H -0.281528 1.444033 0.303561 +H 1.620703 -0.700581 -0.566988 +H 1.762248 -2.136608 2.472586 +H 4.223205 -1.818241 2.389993 +H 3.406541 -0.439580 3.078710 +H 5.149287 -1.678229 0.009808 +H 6.296070 -0.191657 -1.575118 +H 4.713684 3.242804 0.477105 +H 3.555615 1.759140 2.076827 +H 6.689251 1.958826 -2.150029 +H 1.369075 -2.782880 0.259748 +H 2.854230 -3.251401 0.738741 +H 1.391018 2.255044 -1.397363 +H -0.249261 2.220675 -2.071379 +H 0.906961 0.950754 -2.490443 +H -4.189525 0.718741 2.578909 +H -3.387543 1.254831 1.112940 +H -2.836264 -0.222245 1.932055 diff --git a/structures_3d/TVVPMLFGPYQGTG-UHFFFAOYSA-M.pdb b/structures_3d/TVVPMLFGPYQGTG-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7188fe2f78571f30f3d0ccae291d630d2be9bacf --- /dev/null +++ b/structures_3d/TVVPMLFGPYQGTG-UHFFFAOYSA-M.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 -1.259 -0.004 0.977 1.00 0.00 C +HETATM 2 P1 UNL 1 0.138 0.142 -0.175 1.00 0.00 P1+ +HETATM 3 C2 UNL 1 1.544 0.780 0.770 1.00 0.00 C +HETATM 4 C3 UNL 1 0.558 -1.422 -0.952 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.387 1.331 -1.445 1.00 0.00 C +HETATM 6 I1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 I1- +HETATM 7 H1 UNL 1 -1.594 1.045 1.175 1.00 0.00 H +HETATM 8 H2 UNL 1 -2.090 -0.553 0.504 1.00 0.00 H +HETATM 9 H3 UNL 1 -0.927 -0.502 1.901 1.00 0.00 H +HETATM 10 H4 UNL 1 1.255 1.733 1.267 1.00 0.00 H +HETATM 11 H5 UNL 1 1.777 0.014 1.542 1.00 0.00 H +HETATM 12 H6 UNL 1 2.411 0.906 0.085 1.00 0.00 H +HETATM 13 H7 UNL 1 -0.114 -2.253 -0.625 1.00 0.00 H +HETATM 14 H8 UNL 1 0.454 -1.394 -2.066 1.00 0.00 H +HETATM 15 H9 UNL 1 1.616 -1.734 -0.761 1.00 0.00 H +HETATM 16 H10 UNL 1 0.416 1.569 -2.155 1.00 0.00 H +HETATM 17 H11 UNL 1 -0.782 2.241 -0.966 1.00 0.00 H +HETATM 18 H12 UNL 1 -1.209 0.871 -2.018 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 4 5 +CONECT 3 10 11 12 +CONECT 4 13 14 15 +CONECT 5 16 17 18 +END diff --git a/structures_3d/TVVPMLFGPYQGTG-UHFFFAOYSA-M.sdf b/structures_3d/TVVPMLFGPYQGTG-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..39d7a374fb86f3697698688c899a36a892ac8ca9 --- /dev/null +++ b/structures_3d/TVVPMLFGPYQGTG-UHFFFAOYSA-M.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 18 16 0 0 0 0 0 0 0 0999 V2000 + -1.2593 -0.0045 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1385 0.1415 -0.1746 P 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5442 0.7804 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5576 -1.4223 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3873 1.3313 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 I 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5938 1.0452 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0904 -0.5530 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9268 -0.5023 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2549 1.7329 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7770 0.0139 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4114 0.9062 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1145 -2.2531 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4540 -1.3939 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6159 -1.7344 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4161 1.5687 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7817 2.2411 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2093 0.8706 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 3 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 5 18 1 0 +M CHG 2 2 1 6 -1 +M END diff --git a/structures_3d/TVVPMLFGPYQGTG-UHFFFAOYSA-M.xyz b/structures_3d/TVVPMLFGPYQGTG-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2054c4d2d694761c488f3396cd6e3241dc64de4f --- /dev/null +++ b/structures_3d/TVVPMLFGPYQGTG-UHFFFAOYSA-M.xyz @@ -0,0 +1,20 @@ +18 + +C -1.259346 -0.004474 0.977481 +P 0.138493 0.141527 -0.174627 +C 1.544199 0.780433 0.769553 +C 0.557648 -1.422313 -0.951513 +C -0.387326 1.331303 -1.444755 +I -4.990559 0.713629 -2.431906 +H -1.593793 1.045229 1.174963 +H -2.090404 -0.553010 0.504209 +H -0.926786 -0.502268 1.900757 +H 1.254949 1.732921 1.266557 +H 1.776980 0.013911 1.542303 +H 2.411444 0.906228 0.084923 +H -0.114462 -2.253125 -0.625359 +H 0.454033 -1.393880 -2.065841 +H 1.615902 -1.734355 -0.761056 +H 0.416122 1.568713 -2.155255 +H -0.781655 2.241062 -0.965838 +H -1.209266 0.870573 -2.018081 diff --git a/structures_3d/TWLNNLHYUBGLHG-UHFFFAOYSA-N.pdb b/structures_3d/TWLNNLHYUBGLHG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0b2ff333b60c200ac8b6464e4a92d4be3aa84033 --- /dev/null +++ b/structures_3d/TWLNNLHYUBGLHG-UHFFFAOYSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 N1 UNL 1 -4.291 -0.945 -0.067 1.00 0.00 N +HETATM 2 C1 UNL 1 -2.954 -0.574 -0.260 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.942 -1.207 0.468 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.642 -0.736 0.349 1.00 0.00 C +HETATM 5 C4 UNL 1 0.614 -1.269 1.011 1.00 0.00 C +HETATM 6 C5 UNL 1 1.673 -0.312 0.500 1.00 0.00 C +HETATM 7 C6 UNL 1 3.029 -0.297 0.784 1.00 0.00 C +HETATM 8 C7 UNL 1 3.815 0.687 0.182 1.00 0.00 C +HETATM 9 C8 UNL 1 3.242 1.633 -0.685 1.00 0.00 C +HETATM 10 C9 UNL 1 1.871 1.615 -0.964 1.00 0.00 C +HETATM 11 C10 UNL 1 1.090 0.639 -0.367 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.332 0.381 -0.454 1.00 0.00 C +HETATM 13 C12 UNL 1 -1.334 1.048 -1.134 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.648 0.576 -1.014 1.00 0.00 C +HETATM 15 O1 UNL 1 0.545 -1.204 2.424 1.00 0.00 O +HETATM 16 H1 UNL 1 -4.413 -1.917 0.201 1.00 0.00 H +HETATM 17 H2 UNL 1 -4.906 -0.676 -0.829 1.00 0.00 H +HETATM 18 H3 UNL 1 -2.161 -2.051 1.114 1.00 0.00 H +HETATM 19 H4 UNL 1 0.827 -2.292 0.682 1.00 0.00 H +HETATM 20 H5 UNL 1 3.465 -1.026 1.460 1.00 0.00 H +HETATM 21 H6 UNL 1 4.882 0.725 0.388 1.00 0.00 H +HETATM 22 H7 UNL 1 3.873 2.392 -1.141 1.00 0.00 H +HETATM 23 H8 UNL 1 1.439 2.354 -1.630 1.00 0.00 H +HETATM 24 H9 UNL 1 -1.123 1.927 -1.733 1.00 0.00 H +HETATM 25 H10 UNL 1 -3.444 1.117 -1.520 1.00 0.00 H +HETATM 26 H11 UNL 1 -0.175 -0.588 2.643 1.00 0.00 H +CONECT 1 2 16 17 +CONECT 2 3 14 14 +CONECT 3 4 4 18 +CONECT 4 5 12 +CONECT 5 6 15 19 +CONECT 6 7 7 11 +CONECT 7 8 20 +CONECT 8 9 9 21 +CONECT 9 10 22 +CONECT 10 11 11 23 +CONECT 11 12 +CONECT 12 13 13 +CONECT 13 14 24 +CONECT 14 25 +CONECT 15 26 +END diff --git a/structures_3d/TWLNNLHYUBGLHG-UHFFFAOYSA-N.sdf b/structures_3d/TWLNNLHYUBGLHG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a19113737c34d93ef8b71030091ae43ddd3984de --- /dev/null +++ b/structures_3d/TWLNNLHYUBGLHG-UHFFFAOYSA-N.sdf @@ -0,0 +1,59 @@ + + RDKit 3D + + 26 28 0 0 0 0 0 0 0 0999 V2000 + -4.2911 -0.9450 -0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9540 -0.5740 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9423 -1.2069 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6421 -0.7357 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6141 -1.2694 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6728 -0.3121 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0293 -0.2974 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8150 0.6869 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2418 1.6335 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8709 1.6154 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0905 0.6393 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3319 0.3813 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3340 1.0479 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6479 0.5755 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5445 -1.2039 2.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4133 -1.9167 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9056 -0.6762 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1611 -2.0509 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8267 -2.2919 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4651 -1.0260 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8823 0.7245 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8734 2.3923 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4393 2.3540 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1226 1.9269 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4445 1.1167 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1754 -0.5885 2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 5 15 1 0 + 14 2 2 0 + 4 12 1 0 + 11 6 1 0 + 1 16 1 0 + 1 17 1 0 + 3 18 1 0 + 5 19 1 0 + 7 20 1 0 + 8 21 1 0 + 9 22 1 0 + 10 23 1 0 + 13 24 1 0 + 14 25 1 0 + 15 26 1 0 +M END diff --git a/structures_3d/TWLNNLHYUBGLHG-UHFFFAOYSA-N.xyz b/structures_3d/TWLNNLHYUBGLHG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..334ecb4b733a07efc2d06d398e9e327f22298ab3 --- /dev/null +++ b/structures_3d/TWLNNLHYUBGLHG-UHFFFAOYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +N -4.291115 -0.944959 -0.066504 +C -2.954017 -0.573961 -0.260128 +C -1.942251 -1.206901 0.467865 +C -0.642135 -0.735667 0.349067 +C 0.614072 -1.269442 1.010563 +C 1.672809 -0.312095 0.500352 +C 3.029309 -0.297419 0.783704 +C 3.814996 0.686950 0.181740 +C 3.241757 1.633487 -0.684803 +C 1.870924 1.615422 -0.963620 +C 1.090499 0.639344 -0.366920 +C -0.331851 0.381250 -0.453927 +C -1.333992 1.047939 -1.134022 +C -2.647884 0.575536 -1.014342 +O 0.544524 -1.203898 2.423790 +H -4.413280 -1.916721 0.201027 +H -4.905594 -0.676164 -0.828701 +H -2.161085 -2.050948 1.113945 +H 0.826734 -2.291862 0.681740 +H 3.465084 -1.025985 1.459901 +H 4.882291 0.724541 0.387572 +H 3.873361 2.392330 -1.141103 +H 1.439312 2.354041 -1.630351 +H -1.122562 1.926904 -1.733247 +H -3.444497 1.116742 -1.519584 +H -0.175409 -0.588466 2.642667 diff --git a/structures_3d/TWRXJAOTZQYOKJ-UHFFFAOYSA-L.pdb b/structures_3d/TWRXJAOTZQYOKJ-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..baa3e4a08e2277219c2d9208cb95d9b89b75942b --- /dev/null +++ b/structures_3d/TWRXJAOTZQYOKJ-UHFFFAOYSA-L.pdb @@ -0,0 +1,2 @@ +HETATM 1 MG1 UNL 1 0.000 0.000 0.000 1.00 0.00 MG2+ +END diff --git a/structures_3d/TWRXJAOTZQYOKJ-UHFFFAOYSA-L.sdf b/structures_3d/TWRXJAOTZQYOKJ-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..47c7128acf0afc94b66a40721a3b7eec430c5526 --- /dev/null +++ b/structures_3d/TWRXJAOTZQYOKJ-UHFFFAOYSA-L.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Mg 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 2 +M END diff --git a/structures_3d/TWRXJAOTZQYOKJ-UHFFFAOYSA-L.xyz b/structures_3d/TWRXJAOTZQYOKJ-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8728859b1c255d4801011043cedb71685be7cb7a --- /dev/null +++ b/structures_3d/TWRXJAOTZQYOKJ-UHFFFAOYSA-L.xyz @@ -0,0 +1,3 @@ +1 + +Mg 0.000000 0.000000 0.000000 diff --git a/structures_3d/TXEWIOREYPSNRR-UHFFFAOYSA-N.pdb b/structures_3d/TXEWIOREYPSNRR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e5557b6e1a6bbae4abf2e12549a40b00f048cdd0 --- /dev/null +++ b/structures_3d/TXEWIOREYPSNRR-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -1.585 0.750 0.407 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.252 0.945 1.159 1.00 0.00 C +HETATM 3 C3 UNL 1 0.763 1.616 0.211 1.00 0.00 C +HETATM 4 C4 UNL 1 1.014 0.726 -1.013 1.00 0.00 C +HETATM 5 C5 UNL 1 1.536 -0.650 -0.578 1.00 0.00 C +HETATM 6 C6 UNL 1 0.516 -1.316 0.366 1.00 0.00 C +HETATM 7 C7 UNL 1 0.291 -0.426 1.600 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.816 -1.518 -0.381 1.00 0.00 C +HETATM 9 C9 UNL 1 -1.376 -0.156 -0.813 1.00 0.00 C +HETATM 10 C10 UNL 1 -0.328 0.506 -1.697 1.00 0.00 C +HETATM 11 O1 UNL 1 -0.544 0.828 -2.860 1.00 0.00 O +HETATM 12 BR1 UNL 1 1.204 -3.050 0.937 1.00 0.00 BR +HETATM 13 H1 UNL 1 -2.331 0.307 1.079 1.00 0.00 H +HETATM 14 H2 UNL 1 -1.974 1.725 0.090 1.00 0.00 H +HETATM 15 H3 UNL 1 -0.414 1.581 2.037 1.00 0.00 H +HETATM 16 H4 UNL 1 0.378 2.593 -0.107 1.00 0.00 H +HETATM 17 H5 UNL 1 1.705 1.797 0.742 1.00 0.00 H +HETATM 18 H6 UNL 1 1.709 1.206 -1.709 1.00 0.00 H +HETATM 19 H7 UNL 1 2.508 -0.535 -0.081 1.00 0.00 H +HETATM 20 H8 UNL 1 1.706 -1.279 -1.462 1.00 0.00 H +HETATM 21 H9 UNL 1 -0.418 -0.897 2.294 1.00 0.00 H +HETATM 22 H10 UNL 1 1.228 -0.290 2.156 1.00 0.00 H +HETATM 23 H11 UNL 1 -1.546 -2.032 0.258 1.00 0.00 H +HETATM 24 H12 UNL 1 -0.665 -2.155 -1.264 1.00 0.00 H +HETATM 25 H13 UNL 1 -2.309 -0.278 -1.373 1.00 0.00 H +CONECT 1 2 9 13 14 +CONECT 2 3 7 15 +CONECT 3 4 16 17 +CONECT 4 5 10 18 +CONECT 5 6 19 20 +CONECT 6 7 8 12 +CONECT 7 21 22 +CONECT 8 9 23 24 +CONECT 9 10 25 +CONECT 10 11 11 +END diff --git a/structures_3d/TXEWIOREYPSNRR-UHFFFAOYSA-N.sdf b/structures_3d/TXEWIOREYPSNRR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5d77c502180da4025e4c0664ae64d2abb0f48a93 --- /dev/null +++ b/structures_3d/TXEWIOREYPSNRR-UHFFFAOYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + -1.5845 0.7497 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2522 0.9451 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7625 1.6164 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0135 0.7262 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5363 -0.6500 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5163 -1.3155 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2910 -0.4262 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8157 -1.5184 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3765 -0.1563 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3284 0.5057 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5444 0.8278 -2.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2044 -3.0498 0.9368 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3305 0.3071 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9738 1.7251 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4136 1.5807 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3778 2.5934 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7055 1.7974 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7090 1.2062 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5084 -0.5346 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7056 -1.2791 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4178 -0.8973 2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2277 -0.2897 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5460 -2.0317 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6653 -2.1545 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3092 -0.2775 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 6 12 1 0 + 9 1 1 0 + 7 2 1 0 + 10 4 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 + 8 24 1 0 + 9 25 1 0 +M END diff --git a/structures_3d/TXEWIOREYPSNRR-UHFFFAOYSA-N.xyz b/structures_3d/TXEWIOREYPSNRR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..57ffabf9dc90d8193314bc4c0c6818a9b459a4d6 --- /dev/null +++ b/structures_3d/TXEWIOREYPSNRR-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C -1.584533 0.749723 0.407478 +C -0.252177 0.945087 1.159205 +C 0.762545 1.616368 0.211498 +C 1.013513 0.726237 -1.013006 +C 1.536292 -0.649998 -0.577568 +C 0.516341 -1.315506 0.366422 +C 0.291008 -0.426239 1.600227 +C -0.815661 -1.518445 -0.381178 +C -1.376487 -0.156257 -0.813442 +C -0.328415 0.505746 -1.696656 +O -0.544449 0.827763 -2.859983 +Br 1.204366 -3.049817 0.936841 +H -2.330543 0.307080 1.078527 +H -1.973803 1.725070 0.089671 +H -0.413589 1.580720 2.036963 +H 0.377808 2.593386 -0.106688 +H 1.705462 1.797356 0.741520 +H 1.708997 1.206177 -1.708530 +H 2.508360 -0.534632 -0.080910 +H 1.705599 -1.279095 -1.461624 +H -0.417776 -0.897271 2.293829 +H 1.227665 -0.289698 2.156427 +H -1.546003 -2.031686 0.257632 +H -0.665307 -2.154543 -1.263649 +H -2.309213 -0.277526 -1.373006 diff --git a/structures_3d/TXQWFIVRZNOPCK-UHFFFAOYSA-N.pdb b/structures_3d/TXQWFIVRZNOPCK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9aa24c8028c8778f4eee8fcb9027f5a6c6186e0e --- /dev/null +++ b/structures_3d/TXQWFIVRZNOPCK-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 C1 UNL 1 0.630 -1.042 0.511 1.00 0.00 C +HETATM 2 C2 UNL 1 1.952 -0.707 0.758 1.00 0.00 C +HETATM 3 N1 UNL 1 2.542 0.415 0.295 1.00 0.00 N +HETATM 4 C3 UNL 1 1.774 1.241 -0.446 1.00 0.00 C +HETATM 5 C4 UNL 1 0.443 0.994 -0.747 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.147 -0.178 -0.266 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.595 -0.480 -0.541 1.00 0.00 C +HETATM 8 N2 UNL 1 -2.457 0.079 0.491 1.00 0.00 N +HETATM 9 H1 UNL 1 0.217 -1.960 0.918 1.00 0.00 H +HETATM 10 H2 UNL 1 2.591 -1.353 1.354 1.00 0.00 H +HETATM 11 H3 UNL 1 2.271 2.138 -0.804 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.118 1.704 -1.346 1.00 0.00 H +HETATM 13 H5 UNL 1 -1.748 -1.564 -0.600 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.884 -0.078 -1.519 1.00 0.00 H +HETATM 15 H7 UNL 1 -2.299 1.084 0.547 1.00 0.00 H +HETATM 16 H8 UNL 1 -2.173 -0.292 1.397 1.00 0.00 H +CONECT 1 2 6 6 9 +CONECT 2 3 3 10 +CONECT 3 4 +CONECT 4 5 5 11 +CONECT 5 6 12 +CONECT 6 7 +CONECT 7 8 13 14 +CONECT 8 15 16 +END diff --git a/structures_3d/TXQWFIVRZNOPCK-UHFFFAOYSA-N.sdf b/structures_3d/TXQWFIVRZNOPCK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2d212eab01917f57242b36962e9aebcc9cf2cfe9 --- /dev/null +++ b/structures_3d/TXQWFIVRZNOPCK-UHFFFAOYSA-N.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.6297 -1.0422 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9521 -0.7074 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5418 0.4153 0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7737 1.2410 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4432 0.9944 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1470 -0.1780 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5946 -0.4805 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4570 0.0786 0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2175 -1.9598 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5908 -1.3532 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2710 2.1381 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1181 1.7040 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7478 -1.5642 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8839 -0.0777 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2988 1.0838 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1728 -0.2922 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 6 1 2 0 + 1 9 1 0 + 2 10 1 0 + 4 11 1 0 + 5 12 1 0 + 7 13 1 0 + 7 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END diff --git a/structures_3d/TXQWFIVRZNOPCK-UHFFFAOYSA-N.xyz b/structures_3d/TXQWFIVRZNOPCK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..81082854be0ea9c36cd9dfcb1c605e6f92e8f1cb --- /dev/null +++ b/structures_3d/TXQWFIVRZNOPCK-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C 0.629742 -1.042236 0.511000 +C 1.952130 -0.707403 0.757617 +N 2.541814 0.415296 0.295332 +C 1.773682 1.240975 -0.446366 +C 0.443215 0.994363 -0.747499 +C -0.146977 -0.177977 -0.266231 +C -1.594574 -0.480472 -0.541196 +N -2.457008 0.078574 0.491314 +H 0.217468 -1.959780 0.917663 +H 2.590794 -1.353182 1.353537 +H 2.271033 2.138120 -0.803881 +H -0.118088 1.703988 -1.346333 +H -1.747752 -1.564210 -0.600055 +H -1.883902 -0.077652 -1.518664 +H -2.298802 1.083810 0.546729 +H -2.172776 -0.292213 1.397034 diff --git a/structures_3d/TYECCARWXDLVCJ-UHFFFAOYSA-N.pdb b/structures_3d/TYECCARWXDLVCJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0b1810469fbd05b2b1b87425a62dfb477d2c5fea --- /dev/null +++ b/structures_3d/TYECCARWXDLVCJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,138 @@ +HETATM 1 C1 UNL 1 7.749 0.372 -2.381 1.00 0.00 C +HETATM 2 C2 UNL 1 7.091 0.424 -1.032 1.00 0.00 C +HETATM 3 C3 UNL 1 7.092 1.611 -0.286 1.00 0.00 C +HETATM 4 C4 UNL 1 6.512 1.650 0.984 1.00 0.00 C +HETATM 5 C5 UNL 1 5.928 0.494 1.509 1.00 0.00 C +HETATM 6 C6 UNL 1 5.949 -0.704 0.791 1.00 0.00 C +HETATM 7 C7 UNL 1 6.528 -0.734 -0.478 1.00 0.00 C +HETATM 8 S1 UNL 1 5.202 0.540 3.131 1.00 0.00 S +HETATM 9 O1 UNL 1 5.888 1.564 3.891 1.00 0.00 O +HETATM 10 O2 UNL 1 5.103 -0.817 3.625 1.00 0.00 O +HETATM 11 N1 UNL 1 3.650 1.142 2.835 1.00 0.00 N +HETATM 12 C8 UNL 1 2.817 0.506 1.874 1.00 0.00 C +HETATM 13 C9 UNL 1 2.432 -0.830 2.025 1.00 0.00 C +HETATM 14 C10 UNL 1 1.615 -1.457 1.071 1.00 0.00 C +HETATM 15 C11 UNL 1 1.233 -2.911 1.277 1.00 0.00 C +HETATM 16 C12 UNL 1 -0.216 -3.290 1.010 1.00 0.00 C +HETATM 17 C13 UNL 1 -0.464 -4.234 -0.005 1.00 0.00 C +HETATM 18 C14 UNL 1 -1.771 -4.588 -0.338 1.00 0.00 C +HETATM 19 C15 UNL 1 -2.857 -4.030 0.337 1.00 0.00 C +HETATM 20 C16 UNL 1 -2.643 -3.096 1.362 1.00 0.00 C +HETATM 21 C17 UNL 1 -1.319 -2.744 1.694 1.00 0.00 C +HETATM 22 O3 UNL 1 -1.159 -1.825 2.702 1.00 0.00 O +HETATM 23 C18 UNL 1 -3.848 -2.442 2.012 1.00 0.00 C +HETATM 24 C19 UNL 1 -4.327 -1.228 1.239 1.00 0.00 C +HETATM 25 C20 UNL 1 -5.311 -1.395 0.251 1.00 0.00 C +HETATM 26 C21 UNL 1 -5.694 -0.319 -0.560 1.00 0.00 C +HETATM 27 C22 UNL 1 -5.122 0.945 -0.397 1.00 0.00 C +HETATM 28 C23 UNL 1 -4.151 1.144 0.592 1.00 0.00 C +HETATM 29 C24 UNL 1 -3.513 2.510 0.759 1.00 0.00 C +HETATM 30 C25 UNL 1 -2.299 2.862 -0.092 1.00 0.00 C +HETATM 31 C26 UNL 1 -1.244 1.988 -0.416 1.00 0.00 C +HETATM 32 C27 UNL 1 -0.070 2.414 -1.072 1.00 0.00 C +HETATM 33 C28 UNL 1 1.081 1.469 -1.385 1.00 0.00 C +HETATM 34 C29 UNL 1 1.580 0.645 -0.208 1.00 0.00 C +HETATM 35 C30 UNL 1 2.381 1.243 0.772 1.00 0.00 C +HETATM 36 C31 UNL 1 1.223 -0.707 -0.045 1.00 0.00 C +HETATM 37 O4 UNL 1 0.402 -1.289 -0.972 1.00 0.00 O +HETATM 38 C32 UNL 1 0.022 3.756 -1.463 1.00 0.00 C +HETATM 39 C33 UNL 1 -1.019 4.638 -1.168 1.00 0.00 C +HETATM 40 C34 UNL 1 -2.161 4.206 -0.483 1.00 0.00 C +HETATM 41 S2 UNL 1 -0.906 6.338 -1.649 1.00 0.00 S +HETATM 42 O5 UNL 1 -0.915 7.136 -0.444 1.00 0.00 O +HETATM 43 O6 UNL 1 0.135 6.468 -2.646 1.00 0.00 O +HETATM 44 O7 UNL 1 -2.283 6.619 -2.441 1.00 0.00 O +HETATM 45 O8 UNL 1 -1.309 0.664 -0.093 1.00 0.00 O +HETATM 46 C35 UNL 1 -3.771 0.051 1.400 1.00 0.00 C +HETATM 47 O9 UNL 1 -2.751 0.289 2.288 1.00 0.00 O +HETATM 48 S3 UNL 1 -6.939 -0.573 -1.796 1.00 0.00 S +HETATM 49 O10 UNL 1 -7.841 -1.604 -1.331 1.00 0.00 O +HETATM 50 O11 UNL 1 -7.438 0.715 -2.227 1.00 0.00 O +HETATM 51 O12 UNL 1 -6.131 -1.191 -3.048 1.00 0.00 O +HETATM 52 S4 UNL 1 -2.087 -5.718 -1.666 1.00 0.00 S +HETATM 53 O13 UNL 1 -0.831 -6.026 -2.317 1.00 0.00 O +HETATM 54 O14 UNL 1 -2.967 -6.749 -1.163 1.00 0.00 O +HETATM 55 O15 UNL 1 -2.909 -4.830 -2.733 1.00 0.00 O +HETATM 56 H1 UNL 1 8.797 0.074 -2.274 1.00 0.00 H +HETATM 57 H2 UNL 1 7.241 -0.344 -3.036 1.00 0.00 H +HETATM 58 H3 UNL 1 7.709 1.349 -2.875 1.00 0.00 H +HETATM 59 H4 UNL 1 7.551 2.511 -0.688 1.00 0.00 H +HETATM 60 H5 UNL 1 6.529 2.575 1.554 1.00 0.00 H +HETATM 61 H6 UNL 1 5.520 -1.613 1.206 1.00 0.00 H +HETATM 62 H7 UNL 1 6.542 -1.669 -1.035 1.00 0.00 H +HETATM 63 H8 UNL 1 3.628 2.159 2.891 1.00 0.00 H +HETATM 64 H9 UNL 1 2.767 -1.386 2.898 1.00 0.00 H +HETATM 65 H10 UNL 1 1.451 -3.216 2.310 1.00 0.00 H +HETATM 66 H11 UNL 1 1.905 -3.512 0.649 1.00 0.00 H +HETATM 67 H12 UNL 1 0.370 -4.666 -0.557 1.00 0.00 H +HETATM 68 H13 UNL 1 -3.870 -4.311 0.050 1.00 0.00 H +HETATM 69 H14 UNL 1 -0.207 -1.688 2.855 1.00 0.00 H +HETATM 70 H15 UNL 1 -4.662 -3.177 2.083 1.00 0.00 H +HETATM 71 H16 UNL 1 -3.643 -2.179 3.057 1.00 0.00 H +HETATM 72 H17 UNL 1 -5.764 -2.373 0.095 1.00 0.00 H +HETATM 73 H18 UNL 1 -5.426 1.771 -1.038 1.00 0.00 H +HETATM 74 H19 UNL 1 -4.303 3.250 0.567 1.00 0.00 H +HETATM 75 H20 UNL 1 -3.242 2.668 1.812 1.00 0.00 H +HETATM 76 H21 UNL 1 0.779 0.823 -2.218 1.00 0.00 H +HETATM 77 H22 UNL 1 1.939 2.039 -1.769 1.00 0.00 H +HETATM 78 H23 UNL 1 2.664 2.288 0.666 1.00 0.00 H +HETATM 79 H24 UNL 1 -0.385 -0.702 -1.006 1.00 0.00 H +HETATM 80 H25 UNL 1 0.905 4.113 -1.990 1.00 0.00 H +HETATM 81 H26 UNL 1 -2.937 4.931 -0.237 1.00 0.00 H +HETATM 82 H27 UNL 1 -2.057 7.122 -3.256 1.00 0.00 H +HETATM 83 H28 UNL 1 -1.646 0.627 0.825 1.00 0.00 H +HETATM 84 H29 UNL 1 -2.421 -0.556 2.658 1.00 0.00 H +HETATM 85 H30 UNL 1 -6.762 -1.309 -3.788 1.00 0.00 H +HETATM 86 H31 UNL 1 -2.318 -4.671 -3.499 1.00 0.00 H +CONECT 1 2 56 57 58 +CONECT 2 3 7 7 +CONECT 3 4 4 59 +CONECT 4 5 60 +CONECT 5 6 6 8 +CONECT 6 7 61 +CONECT 7 62 +CONECT 8 9 9 10 10 +CONECT 8 11 +CONECT 11 12 63 +CONECT 12 13 13 35 +CONECT 13 14 64 +CONECT 14 15 36 36 +CONECT 15 16 65 66 +CONECT 16 17 17 21 +CONECT 17 18 67 +CONECT 18 19 19 52 +CONECT 19 20 68 +CONECT 20 21 21 23 +CONECT 21 22 +CONECT 22 69 +CONECT 23 24 70 71 +CONECT 24 25 25 46 +CONECT 25 26 72 +CONECT 26 27 27 48 +CONECT 27 28 73 +CONECT 28 29 46 46 +CONECT 29 30 74 75 +CONECT 30 31 31 40 +CONECT 31 32 45 +CONECT 32 33 38 38 +CONECT 33 34 76 77 +CONECT 34 35 35 36 +CONECT 35 78 +CONECT 36 37 +CONECT 37 79 +CONECT 38 39 80 +CONECT 39 40 40 41 +CONECT 40 81 +CONECT 41 42 42 43 43 +CONECT 41 44 +CONECT 44 82 +CONECT 45 83 +CONECT 46 47 +CONECT 47 84 +CONECT 48 49 49 50 50 +CONECT 48 51 +CONECT 51 85 +CONECT 52 53 53 54 54 +CONECT 52 55 +CONECT 55 86 +END diff --git a/structures_3d/TYECCARWXDLVCJ-UHFFFAOYSA-N.sdf b/structures_3d/TYECCARWXDLVCJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4741c154c26a1e03dd664ccea67849bafcaf88aa --- /dev/null +++ b/structures_3d/TYECCARWXDLVCJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,182 @@ + + RDKit 3D + + 86 91 0 0 0 0 0 0 0 0999 V2000 + 7.7488 0.3724 -2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0912 0.4239 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0922 1.6106 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5121 1.6496 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9282 0.4941 1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9485 -0.7040 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5282 -0.7339 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2018 0.5405 3.1310 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8881 1.5639 3.8908 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1028 -0.8168 3.6246 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6497 1.1417 2.8353 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8168 0.5060 1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4324 -0.8296 2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6151 -1.4571 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2330 -2.9113 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2156 -3.2903 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4640 -4.2339 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7714 -4.5881 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8570 -4.0302 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6429 -3.0960 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3189 -2.7435 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1592 -1.8246 2.7016 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8481 -2.4418 2.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3269 -1.2275 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3114 -1.3949 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6939 -0.3193 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1225 0.9447 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1507 1.1441 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5131 2.5098 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2993 2.8623 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2442 1.9881 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0699 2.4143 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0813 1.4685 -1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5796 0.6448 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3815 1.2435 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2232 -0.7066 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4022 -1.2885 -0.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0222 3.7558 -1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0186 4.6376 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1607 4.2055 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9062 6.3384 -1.6493 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9145 7.1362 -0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1348 6.4682 -2.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2826 6.6186 -2.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3094 0.6643 -0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7715 0.0512 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7515 0.2890 2.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9390 -0.5726 -1.7960 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8412 -1.6043 -1.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4382 0.7154 -2.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1307 -1.1912 -3.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0870 -5.7177 -1.6663 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8312 -6.0260 -2.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9667 -6.7490 -1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9091 -4.8300 -2.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7971 0.0744 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2407 -0.3444 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7094 1.3489 -2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5514 2.5115 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5287 2.5751 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5197 -1.6135 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5424 -1.6687 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6276 2.1588 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7668 -1.3858 2.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4510 -3.2159 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9053 -3.5121 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3698 -4.6663 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8702 -4.3110 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2070 -1.6885 2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6619 -3.1774 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6430 -2.1790 3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7643 -2.3733 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4261 1.7710 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3035 3.2499 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2422 2.6681 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7792 0.8229 -2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9389 2.0391 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6644 2.2878 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3852 -0.7024 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9051 4.1130 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9366 4.9309 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0573 7.1223 -3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6461 0.6269 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4207 -0.5565 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7619 -1.3086 -3.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3179 -4.6713 -3.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 20 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 2 0 + 34 36 1 0 + 36 37 1 0 + 32 38 2 0 + 38 39 1 0 + 39 40 2 0 + 39 41 1 0 + 41 42 2 0 + 41 43 2 0 + 41 44 1 0 + 31 45 1 0 + 28 46 2 0 + 46 47 1 0 + 26 48 1 0 + 48 49 2 0 + 48 50 2 0 + 48 51 1 0 + 18 52 1 0 + 52 53 2 0 + 52 54 2 0 + 52 55 1 0 + 7 2 2 0 + 35 12 1 0 + 36 14 2 0 + 21 16 1 0 + 46 24 1 0 + 40 30 1 0 + 1 56 1 0 + 1 57 1 0 + 1 58 1 0 + 3 59 1 0 + 4 60 1 0 + 6 61 1 0 + 7 62 1 0 + 11 63 1 0 + 13 64 1 0 + 15 65 1 0 + 15 66 1 0 + 17 67 1 0 + 19 68 1 0 + 22 69 1 0 + 23 70 1 0 + 23 71 1 0 + 25 72 1 0 + 27 73 1 0 + 29 74 1 0 + 29 75 1 0 + 33 76 1 0 + 33 77 1 0 + 35 78 1 0 + 37 79 1 0 + 38 80 1 0 + 40 81 1 0 + 44 82 1 0 + 45 83 1 0 + 47 84 1 0 + 51 85 1 0 + 55 86 1 0 +M END diff --git a/structures_3d/TYECCARWXDLVCJ-UHFFFAOYSA-N.xyz b/structures_3d/TYECCARWXDLVCJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3161b40ef79ddcb6187c4b9b022bfec120dc8f7b --- /dev/null +++ b/structures_3d/TYECCARWXDLVCJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,88 @@ +86 + +C 7.748839 0.372439 -2.380930 +C 7.091207 0.423887 -1.031926 +C 7.092241 1.610619 -0.285921 +C 6.512087 1.649610 0.983698 +C 5.928174 0.494059 1.509122 +C 5.948514 -0.704039 0.791029 +C 6.528205 -0.733912 -0.478271 +S 5.201760 0.540484 3.130987 +O 5.888086 1.563856 3.890761 +O 5.102842 -0.816800 3.624558 +N 3.649687 1.141660 2.835329 +C 2.816775 0.505995 1.873564 +C 2.432393 -0.829563 2.024804 +C 1.615071 -1.457141 1.071480 +C 1.232977 -2.911328 1.276946 +C -0.215630 -3.290322 1.010181 +C -0.463997 -4.233879 -0.004973 +C -1.771431 -4.588098 -0.337848 +C -2.856983 -4.030243 0.337073 +C -2.642865 -3.095980 1.361805 +C -1.318908 -2.743530 1.694375 +O -1.159220 -1.824631 2.701571 +C -3.848104 -2.441758 2.011871 +C -4.326918 -1.227529 1.238612 +C -5.311428 -1.394871 0.250755 +C -5.693913 -0.319328 -0.560113 +C -5.122475 0.944738 -0.397419 +C -4.150674 1.144064 0.591776 +C -3.513122 2.509832 0.759145 +C -2.299258 2.862253 -0.092102 +C -1.244190 1.988055 -0.416085 +C -0.069859 2.414343 -1.072125 +C 1.081263 1.468536 -1.384795 +C 1.579643 0.644791 -0.208463 +C 2.381478 1.243475 0.771728 +C 1.223162 -0.706640 -0.045332 +O 0.402245 -1.288525 -0.971797 +C 0.022226 3.755766 -1.463254 +C -1.018641 4.637635 -1.167951 +C -2.160685 4.205548 -0.482908 +S -0.906193 6.338361 -1.649337 +O -0.914541 7.136176 -0.444453 +O 0.134847 6.468192 -2.646353 +O -2.282649 6.618586 -2.441327 +O -1.309415 0.664274 -0.092895 +C -3.771459 0.051151 1.399926 +O -2.751475 0.289029 2.288119 +S -6.939040 -0.572648 -1.795986 +O -7.841222 -1.604301 -1.331032 +O -7.438231 0.715391 -2.227288 +O -6.130728 -1.191206 -3.048071 +S -2.087026 -5.717684 -1.666338 +O -0.831160 -6.025979 -2.316811 +O -2.966723 -6.749035 -1.163393 +O -2.909115 -4.829988 -2.733375 +H 8.797095 0.074424 -2.274457 +H 7.240687 -0.344447 -3.035549 +H 7.709389 1.348900 -2.875069 +H 7.551369 2.511481 -0.688368 +H 6.528698 2.575142 1.554039 +H 5.519710 -1.613460 1.205826 +H 6.542421 -1.668663 -1.035074 +H 3.627561 2.158787 2.890905 +H 2.766790 -1.385806 2.897942 +H 1.451040 -3.215914 2.309756 +H 1.905315 -3.512099 0.649252 +H 0.369827 -4.666310 -0.556858 +H -3.870242 -4.310985 0.050440 +H -0.206988 -1.688484 2.854573 +H -4.661913 -3.177448 2.082752 +H -3.643041 -2.178965 3.056786 +H -5.764280 -2.373290 0.095149 +H -5.426102 1.771029 -1.038253 +H -4.303498 3.249888 0.567359 +H -3.242197 2.668112 1.811880 +H 0.779238 0.822862 -2.218394 +H 1.938876 2.039138 -1.768701 +H 2.664369 2.287820 0.666232 +H -0.385157 -0.702381 -1.006071 +H 0.905098 4.113031 -1.989614 +H -2.936602 4.930903 -0.237097 +H -2.057327 7.122347 -3.255987 +H -1.646087 0.626897 0.825429 +H -2.420709 -0.556487 2.658301 +H -6.761884 -1.308618 -3.788257 +H -2.317898 -4.671251 -3.499217 diff --git a/structures_3d/TYJOJLOWRIQYQM-UHFFFAOYSA-L.pdb b/structures_3d/TYJOJLOWRIQYQM-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..42e206e81552f813139da472ae7aaecb90fa47ab --- /dev/null +++ b/structures_3d/TYJOJLOWRIQYQM-UHFFFAOYSA-L.pdb @@ -0,0 +1,25 @@ +HETATM 1 C1 UNL 1 -2.412 -0.132 -0.364 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.960 1.187 -0.350 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.603 1.454 -0.153 1.00 0.00 C +HETATM 4 C4 UNL 1 0.306 0.409 0.030 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.150 -0.905 0.015 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.507 -1.178 -0.182 1.00 0.00 C +HETATM 7 O1 UNL 1 1.612 0.769 0.215 1.00 0.00 O +HETATM 8 P1 UNL 1 2.862 -0.275 0.450 1.00 0.00 P +HETATM 9 O2 UNL 1 2.510 -1.037 1.725 1.00 0.00 O +HETATM 10 O3 UNL 1 4.069 0.645 0.597 1.00 0.00 O1- +HETATM 11 O4 UNL 1 2.898 -1.143 -0.805 1.00 0.00 O1- +HETATM 12 H1 UNL 1 -3.464 -0.348 -0.516 1.00 0.00 H +HETATM 13 H2 UNL 1 -2.653 2.009 -0.491 1.00 0.00 H +HETATM 14 H3 UNL 1 -0.231 2.473 -0.139 1.00 0.00 H +HETATM 15 H4 UNL 1 0.560 -1.718 0.158 1.00 0.00 H +HETATM 16 H5 UNL 1 -1.838 -2.210 -0.189 1.00 0.00 H +CONECT 1 2 2 6 12 +CONECT 2 3 13 +CONECT 3 4 4 14 +CONECT 4 5 7 +CONECT 5 6 6 15 +CONECT 6 16 +CONECT 7 8 +CONECT 8 9 9 10 11 +END diff --git a/structures_3d/TYJOJLOWRIQYQM-UHFFFAOYSA-L.sdf b/structures_3d/TYJOJLOWRIQYQM-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d2537cb08a26e67d0441f10d0fee31c1db749c79 --- /dev/null +++ b/structures_3d/TYJOJLOWRIQYQM-UHFFFAOYSA-L.sdf @@ -0,0 +1,38 @@ + + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -2.4123 -0.1318 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9596 1.1874 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6026 1.4537 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3057 0.4085 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1504 -0.9050 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5068 -1.1776 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6117 0.7689 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8617 -0.2755 0.4500 P 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5104 -1.0372 1.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0694 0.6453 0.5965 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8981 -1.1430 -0.8053 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4639 -0.3476 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6529 2.0088 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2306 2.4733 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5601 -1.7178 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8382 -2.2104 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 8 11 1 0 + 6 1 1 0 + 1 12 1 0 + 2 13 1 0 + 3 14 1 0 + 5 15 1 0 + 6 16 1 0 +M CHG 2 10 -1 11 -1 +M END diff --git a/structures_3d/TYJOJLOWRIQYQM-UHFFFAOYSA-L.xyz b/structures_3d/TYJOJLOWRIQYQM-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6065bdc7f6e25a699d334ac0ff6c87110423edbe --- /dev/null +++ b/structures_3d/TYJOJLOWRIQYQM-UHFFFAOYSA-L.xyz @@ -0,0 +1,18 @@ +16 + +C -2.412300 -0.131820 -0.364092 +C -1.959555 1.187418 -0.349913 +C -0.602554 1.453713 -0.153132 +C 0.305676 0.408537 0.029750 +C -0.150372 -0.905008 0.014821 +C -1.506766 -1.177610 -0.181599 +O 1.611732 0.768927 0.214790 +P 2.861732 -0.275498 0.449993 +O 2.510424 -1.037190 1.725135 +O 4.069363 0.645343 0.596512 +O 2.898126 -1.143016 -0.805264 +H -3.463887 -0.347646 -0.516187 +H -2.652906 2.008792 -0.490512 +H -0.230605 2.473276 -0.138796 +H 0.560054 -1.717841 0.157672 +H -1.838160 -2.210379 -0.189176 diff --git a/structures_3d/TYRGLVWXHJRKMT-MRVPVSSYSA-N.pdb b/structures_3d/TYRGLVWXHJRKMT-MRVPVSSYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e3d2dae7aa4c404a36d1bb013f1fbdf95ae6ecb6 --- /dev/null +++ b/structures_3d/TYRGLVWXHJRKMT-MRVPVSSYSA-N.pdb @@ -0,0 +1,44 @@ +HETATM 1 C1 UNL 1 -4.162 1.526 -0.559 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.390 0.271 -0.182 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.624 -0.813 -1.233 1.00 0.00 C +HETATM 4 O1 UNL 1 -2.879 -1.104 -2.158 1.00 0.00 O +HETATM 5 O2 UNL 1 -4.807 -1.443 -1.087 1.00 0.00 O +HETATM 6 N1 UNL 1 -1.964 0.556 -0.101 1.00 0.00 N +HETATM 7 C4 UNL 1 -1.144 -0.202 0.679 1.00 0.00 C +HETATM 8 O3 UNL 1 -1.514 -0.999 1.527 1.00 0.00 O +HETATM 9 O4 UNL 1 0.140 0.055 0.347 1.00 0.00 O +HETATM 10 C5 UNL 1 1.088 -0.709 1.095 1.00 0.00 C +HETATM 11 C6 UNL 1 2.467 -0.340 0.612 1.00 0.00 C +HETATM 12 C7 UNL 1 2.981 -0.908 -0.563 1.00 0.00 C +HETATM 13 C8 UNL 1 4.252 -0.559 -1.022 1.00 0.00 C +HETATM 14 C9 UNL 1 5.017 0.368 -0.317 1.00 0.00 C +HETATM 15 C10 UNL 1 4.512 0.948 0.845 1.00 0.00 C +HETATM 16 C11 UNL 1 3.241 0.600 1.306 1.00 0.00 C +HETATM 17 H1 UNL 1 -5.238 1.326 -0.611 1.00 0.00 H +HETATM 18 H2 UNL 1 -3.849 1.907 -1.538 1.00 0.00 H +HETATM 19 H3 UNL 1 -3.997 2.321 0.176 1.00 0.00 H +HETATM 20 H4 UNL 1 -3.727 -0.110 0.788 1.00 0.00 H +HETATM 21 H5 UNL 1 -4.814 -2.110 -1.806 1.00 0.00 H +HETATM 22 H6 UNL 1 -1.499 0.934 -0.916 1.00 0.00 H +HETATM 23 H7 UNL 1 0.990 -0.488 2.165 1.00 0.00 H +HETATM 24 H8 UNL 1 0.920 -1.782 0.943 1.00 0.00 H +HETATM 25 H9 UNL 1 2.389 -1.625 -1.128 1.00 0.00 H +HETATM 26 H10 UNL 1 4.642 -1.006 -1.932 1.00 0.00 H +HETATM 27 H11 UNL 1 6.006 0.641 -0.675 1.00 0.00 H +HETATM 28 H12 UNL 1 5.107 1.676 1.392 1.00 0.00 H +HETATM 29 H13 UNL 1 2.857 1.068 2.209 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 6 20 +CONECT 3 4 4 5 +CONECT 5 21 +CONECT 6 7 22 +CONECT 7 8 8 9 +CONECT 9 10 +CONECT 10 11 23 24 +CONECT 11 12 12 16 +CONECT 12 13 25 +CONECT 13 14 14 26 +CONECT 14 15 27 +CONECT 15 16 16 28 +CONECT 16 29 +END diff --git a/structures_3d/TYRGLVWXHJRKMT-MRVPVSSYSA-N.sdf b/structures_3d/TYRGLVWXHJRKMT-MRVPVSSYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1357856e174a9c77fadb3797fccc30d6d7e9479f --- /dev/null +++ b/structures_3d/TYRGLVWXHJRKMT-MRVPVSSYSA-N.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 29 29 0 0 0 0 0 0 0 0999 V2000 + -4.1622 1.5261 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3903 0.2713 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6235 -0.8129 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8792 -1.1040 -2.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8069 -1.4431 -1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9641 0.5556 -0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1443 -0.2018 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5140 -0.9986 1.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1398 0.0547 0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0881 -0.7086 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4670 -0.3399 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9807 -0.9085 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2515 -0.5585 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0175 0.3677 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5121 0.9483 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2412 0.5998 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2377 1.3261 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8491 1.9070 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9967 2.3209 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7274 -0.1104 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8142 -2.1097 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4989 0.9343 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9903 -0.4876 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9202 -1.7823 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3885 -1.6251 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6418 -1.0060 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0062 0.6410 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1066 1.6760 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8572 1.0684 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 11 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 2 20 1 0 + 5 21 1 0 + 6 22 1 0 + 10 23 1 0 + 10 24 1 0 + 12 25 1 0 + 13 26 1 0 + 14 27 1 0 + 15 28 1 0 + 16 29 1 0 +M END diff --git a/structures_3d/TYRGLVWXHJRKMT-MRVPVSSYSA-N.xyz b/structures_3d/TYRGLVWXHJRKMT-MRVPVSSYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..db87bb54a758f417e1adaaee1e79483dae790bdb --- /dev/null +++ b/structures_3d/TYRGLVWXHJRKMT-MRVPVSSYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C -4.162249 1.526079 -0.559135 +C -3.390343 0.271341 -0.181960 +C -3.623522 -0.812935 -1.233161 +O -2.879232 -1.104041 -2.157711 +O -4.806906 -1.443116 -1.086581 +N -1.964126 0.555574 -0.100966 +C -1.144298 -0.201810 0.679293 +O -1.514006 -0.998638 1.527383 +O 0.139836 0.054668 0.347009 +C 1.088059 -0.708598 1.095185 +C 2.466972 -0.339916 0.611536 +C 2.980689 -0.908490 -0.562940 +C 4.251509 -0.558542 -1.021937 +C 5.017476 0.367670 -0.316548 +C 4.512112 0.948308 0.845359 +C 3.241193 0.599818 1.306066 +H -5.237711 1.326099 -0.610672 +H -3.849055 1.907012 -1.538046 +H -3.996685 2.320858 0.175979 +H -3.727386 -0.110407 0.788428 +H -4.814176 -2.109654 -1.805614 +H -1.498891 0.934253 -0.916428 +H 0.990267 -0.487577 2.165290 +H 0.920154 -1.782276 0.943173 +H 2.388515 -1.625112 -1.128175 +H 4.641820 -1.005955 -1.932252 +H 6.006206 0.641018 -0.675284 +H 5.106600 1.676016 1.391521 +H 2.857176 1.068353 2.209487 diff --git a/structures_3d/TYRGLVWXHJRKMT-QMMMGPOBSA-N.pdb b/structures_3d/TYRGLVWXHJRKMT-QMMMGPOBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e3d2dae7aa4c404a36d1bb013f1fbdf95ae6ecb6 --- /dev/null +++ b/structures_3d/TYRGLVWXHJRKMT-QMMMGPOBSA-N.pdb @@ -0,0 +1,44 @@ +HETATM 1 C1 UNL 1 -4.162 1.526 -0.559 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.390 0.271 -0.182 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.624 -0.813 -1.233 1.00 0.00 C +HETATM 4 O1 UNL 1 -2.879 -1.104 -2.158 1.00 0.00 O +HETATM 5 O2 UNL 1 -4.807 -1.443 -1.087 1.00 0.00 O +HETATM 6 N1 UNL 1 -1.964 0.556 -0.101 1.00 0.00 N +HETATM 7 C4 UNL 1 -1.144 -0.202 0.679 1.00 0.00 C +HETATM 8 O3 UNL 1 -1.514 -0.999 1.527 1.00 0.00 O +HETATM 9 O4 UNL 1 0.140 0.055 0.347 1.00 0.00 O +HETATM 10 C5 UNL 1 1.088 -0.709 1.095 1.00 0.00 C +HETATM 11 C6 UNL 1 2.467 -0.340 0.612 1.00 0.00 C +HETATM 12 C7 UNL 1 2.981 -0.908 -0.563 1.00 0.00 C +HETATM 13 C8 UNL 1 4.252 -0.559 -1.022 1.00 0.00 C +HETATM 14 C9 UNL 1 5.017 0.368 -0.317 1.00 0.00 C +HETATM 15 C10 UNL 1 4.512 0.948 0.845 1.00 0.00 C +HETATM 16 C11 UNL 1 3.241 0.600 1.306 1.00 0.00 C +HETATM 17 H1 UNL 1 -5.238 1.326 -0.611 1.00 0.00 H +HETATM 18 H2 UNL 1 -3.849 1.907 -1.538 1.00 0.00 H +HETATM 19 H3 UNL 1 -3.997 2.321 0.176 1.00 0.00 H +HETATM 20 H4 UNL 1 -3.727 -0.110 0.788 1.00 0.00 H +HETATM 21 H5 UNL 1 -4.814 -2.110 -1.806 1.00 0.00 H +HETATM 22 H6 UNL 1 -1.499 0.934 -0.916 1.00 0.00 H +HETATM 23 H7 UNL 1 0.990 -0.488 2.165 1.00 0.00 H +HETATM 24 H8 UNL 1 0.920 -1.782 0.943 1.00 0.00 H +HETATM 25 H9 UNL 1 2.389 -1.625 -1.128 1.00 0.00 H +HETATM 26 H10 UNL 1 4.642 -1.006 -1.932 1.00 0.00 H +HETATM 27 H11 UNL 1 6.006 0.641 -0.675 1.00 0.00 H +HETATM 28 H12 UNL 1 5.107 1.676 1.392 1.00 0.00 H +HETATM 29 H13 UNL 1 2.857 1.068 2.209 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 6 20 +CONECT 3 4 4 5 +CONECT 5 21 +CONECT 6 7 22 +CONECT 7 8 8 9 +CONECT 9 10 +CONECT 10 11 23 24 +CONECT 11 12 12 16 +CONECT 12 13 25 +CONECT 13 14 14 26 +CONECT 14 15 27 +CONECT 15 16 16 28 +CONECT 16 29 +END diff --git a/structures_3d/TYRGLVWXHJRKMT-QMMMGPOBSA-N.sdf b/structures_3d/TYRGLVWXHJRKMT-QMMMGPOBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1357856e174a9c77fadb3797fccc30d6d7e9479f --- /dev/null +++ b/structures_3d/TYRGLVWXHJRKMT-QMMMGPOBSA-N.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 29 29 0 0 0 0 0 0 0 0999 V2000 + -4.1622 1.5261 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3903 0.2713 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6235 -0.8129 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8792 -1.1040 -2.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8069 -1.4431 -1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9641 0.5556 -0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1443 -0.2018 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5140 -0.9986 1.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1398 0.0547 0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0881 -0.7086 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4670 -0.3399 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9807 -0.9085 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2515 -0.5585 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0175 0.3677 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5121 0.9483 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2412 0.5998 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2377 1.3261 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8491 1.9070 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9967 2.3209 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7274 -0.1104 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8142 -2.1097 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4989 0.9343 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9903 -0.4876 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9202 -1.7823 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3885 -1.6251 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6418 -1.0060 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0062 0.6410 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1066 1.6760 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8572 1.0684 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 11 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 2 20 1 0 + 5 21 1 0 + 6 22 1 0 + 10 23 1 0 + 10 24 1 0 + 12 25 1 0 + 13 26 1 0 + 14 27 1 0 + 15 28 1 0 + 16 29 1 0 +M END diff --git a/structures_3d/TYRGLVWXHJRKMT-QMMMGPOBSA-N.xyz b/structures_3d/TYRGLVWXHJRKMT-QMMMGPOBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..db87bb54a758f417e1adaaee1e79483dae790bdb --- /dev/null +++ b/structures_3d/TYRGLVWXHJRKMT-QMMMGPOBSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C -4.162249 1.526079 -0.559135 +C -3.390343 0.271341 -0.181960 +C -3.623522 -0.812935 -1.233161 +O -2.879232 -1.104041 -2.157711 +O -4.806906 -1.443116 -1.086581 +N -1.964126 0.555574 -0.100966 +C -1.144298 -0.201810 0.679293 +O -1.514006 -0.998638 1.527383 +O 0.139836 0.054668 0.347009 +C 1.088059 -0.708598 1.095185 +C 2.466972 -0.339916 0.611536 +C 2.980689 -0.908490 -0.562940 +C 4.251509 -0.558542 -1.021937 +C 5.017476 0.367670 -0.316548 +C 4.512112 0.948308 0.845359 +C 3.241193 0.599818 1.306066 +H -5.237711 1.326099 -0.610672 +H -3.849055 1.907012 -1.538046 +H -3.996685 2.320858 0.175979 +H -3.727386 -0.110407 0.788428 +H -4.814176 -2.109654 -1.805614 +H -1.498891 0.934253 -0.916428 +H 0.990267 -0.487577 2.165290 +H 0.920154 -1.782276 0.943173 +H 2.388515 -1.625112 -1.128175 +H 4.641820 -1.005955 -1.932252 +H 6.006206 0.641018 -0.675284 +H 5.106600 1.676016 1.391521 +H 2.857176 1.068353 2.209487 diff --git a/structures_3d/TYSZTEQAKBPTGD-UHFFFAOYSA-N.pdb b/structures_3d/TYSZTEQAKBPTGD-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b2c4bef29a0eca8e2244b5fe680a3459a6e3631b --- /dev/null +++ b/structures_3d/TYSZTEQAKBPTGD-UHFFFAOYSA-N.pdb @@ -0,0 +1,340 @@ +HETATM 1 C1 UNL 1 0.910 -7.689 -4.643 1.00 0.00 C +HETATM 2 C2 UNL 1 0.735 -6.873 -3.369 1.00 0.00 C +HETATM 3 C3 UNL 1 0.591 -5.399 -3.672 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.672 -4.831 -3.901 1.00 0.00 C +HETATM 5 O1 UNL 1 -1.815 -5.599 -3.701 1.00 0.00 O +HETATM 6 C5 UNL 1 -2.753 -4.972 -2.893 1.00 0.00 C +HETATM 7 C6 UNL 1 -3.940 -4.536 -3.473 1.00 0.00 C +HETATM 8 C7 UNL 1 -4.726 -3.625 -2.775 1.00 0.00 C +HETATM 9 C8 UNL 1 -4.380 -3.254 -1.468 1.00 0.00 C +HETATM 10 C9 UNL 1 -3.219 -3.744 -0.843 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.412 -4.622 -1.579 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.746 -3.200 0.511 1.00 0.00 C +HETATM 13 O2 UNL 1 -2.057 -4.255 1.216 1.00 0.00 O +HETATM 14 C12 UNL 1 -0.968 -3.781 1.911 1.00 0.00 C +HETATM 15 C13 UNL 1 0.303 -4.035 1.386 1.00 0.00 C +HETATM 16 C14 UNL 1 1.445 -3.585 2.048 1.00 0.00 C +HETATM 17 O3 UNL 1 2.664 -3.846 1.474 1.00 0.00 O +HETATM 18 C15 UNL 1 3.234 -2.661 0.873 1.00 0.00 C +HETATM 19 C16 UNL 1 3.858 -3.049 -0.475 1.00 0.00 C +HETATM 20 C17 UNL 1 3.259 -4.036 -1.271 1.00 0.00 C +HETATM 21 C18 UNL 1 3.721 -4.288 -2.565 1.00 0.00 C +HETATM 22 O4 UNL 1 2.966 -5.068 -3.426 1.00 0.00 O +HETATM 23 C19 UNL 1 1.713 -4.546 -3.722 1.00 0.00 C +HETATM 24 C20 UNL 1 1.562 -3.173 -4.012 1.00 0.00 C +HETATM 25 C21 UNL 1 0.303 -2.633 -4.238 1.00 0.00 C +HETATM 26 C22 UNL 1 -0.803 -3.473 -4.231 1.00 0.00 C +HETATM 27 C23 UNL 1 0.059 -1.180 -4.373 1.00 0.00 C +HETATM 28 O5 UNL 1 -0.993 -0.665 -4.718 1.00 0.00 O +HETATM 29 O6 UNL 1 1.081 -0.429 -3.916 1.00 0.00 O +HETATM 30 C24 UNL 1 4.837 -3.636 -3.070 1.00 0.00 C +HETATM 31 C25 UNL 1 5.392 -2.602 -2.323 1.00 0.00 C +HETATM 32 C26 UNL 1 4.928 -2.324 -1.031 1.00 0.00 C +HETATM 33 O7 UNL 1 6.335 -1.774 -2.905 1.00 0.00 O +HETATM 34 C27 UNL 1 5.797 -0.612 -3.435 1.00 0.00 C +HETATM 35 C28 UNL 1 4.862 -0.694 -4.474 1.00 0.00 C +HETATM 36 C29 UNL 1 4.230 0.450 -4.967 1.00 0.00 C +HETATM 37 C30 UNL 1 4.548 1.695 -4.410 1.00 0.00 C +HETATM 38 C31 UNL 1 5.527 1.784 -3.401 1.00 0.00 C +HETATM 39 C32 UNL 1 6.207 0.635 -2.939 1.00 0.00 C +HETATM 40 C33 UNL 1 7.362 0.734 -1.967 1.00 0.00 C +HETATM 41 C34 UNL 1 8.693 0.655 -2.703 1.00 0.00 C +HETATM 42 O8 UNL 1 5.874 3.026 -2.899 1.00 0.00 O +HETATM 43 C35 UNL 1 4.889 3.639 -2.143 1.00 0.00 C +HETATM 44 C36 UNL 1 4.314 4.812 -2.632 1.00 0.00 C +HETATM 45 C37 UNL 1 3.228 5.361 -1.964 1.00 0.00 C +HETATM 46 C38 UNL 1 2.833 4.835 -0.735 1.00 0.00 C +HETATM 47 C39 UNL 1 3.470 3.713 -0.169 1.00 0.00 C +HETATM 48 C40 UNL 1 4.484 3.100 -0.915 1.00 0.00 C +HETATM 49 C41 UNL 1 2.953 3.106 1.138 1.00 0.00 C +HETATM 50 O9 UNL 1 4.049 2.578 1.914 1.00 0.00 O +HETATM 51 C42 UNL 1 3.703 1.391 2.511 1.00 0.00 C +HETATM 52 C43 UNL 1 4.208 0.228 1.928 1.00 0.00 C +HETATM 53 C44 UNL 1 3.827 -1.024 2.400 1.00 0.00 C +HETATM 54 O10 UNL 1 4.270 -2.116 1.709 1.00 0.00 O +HETATM 55 C45 UNL 1 3.025 -1.139 3.541 1.00 0.00 C +HETATM 56 C46 UNL 1 2.525 -2.464 4.103 1.00 0.00 C +HETATM 57 C47 UNL 1 1.341 -2.948 3.287 1.00 0.00 C +HETATM 58 C48 UNL 1 0.048 -2.701 3.794 1.00 0.00 C +HETATM 59 C49 UNL 1 -1.119 -3.127 3.141 1.00 0.00 C +HETATM 60 C50 UNL 1 -2.498 -2.837 3.723 1.00 0.00 C +HETATM 61 C51 UNL 1 -3.004 -1.525 3.125 1.00 0.00 C +HETATM 62 C52 UNL 1 -3.638 -1.551 1.876 1.00 0.00 C +HETATM 63 O11 UNL 1 -3.899 -2.744 1.250 1.00 0.00 O +HETATM 64 C53 UNL 1 -4.029 -0.377 1.241 1.00 0.00 C +HETATM 65 C54 UNL 1 -3.703 0.854 1.812 1.00 0.00 C +HETATM 66 O12 UNL 1 -3.976 1.974 1.067 1.00 0.00 O +HETATM 67 C55 UNL 1 -2.776 2.522 0.475 1.00 0.00 C +HETATM 68 C56 UNL 1 -3.058 2.895 -0.984 1.00 0.00 C +HETATM 69 C57 UNL 1 -3.834 2.054 -1.804 1.00 0.00 C +HETATM 70 C58 UNL 1 -4.131 2.392 -3.132 1.00 0.00 C +HETATM 71 O13 UNL 1 -4.938 1.647 -3.981 1.00 0.00 O +HETATM 72 C59 UNL 1 -5.668 0.606 -3.447 1.00 0.00 C +HETATM 73 C60 UNL 1 -5.390 -0.716 -3.852 1.00 0.00 C +HETATM 74 C61 UNL 1 -6.093 -1.762 -3.219 1.00 0.00 C +HETATM 75 O14 UNL 1 -5.801 -3.090 -3.467 1.00 0.00 O +HETATM 76 C62 UNL 1 -7.106 -1.502 -2.295 1.00 0.00 C +HETATM 77 C63 UNL 1 -7.382 -0.180 -1.940 1.00 0.00 C +HETATM 78 C64 UNL 1 -6.678 0.877 -2.515 1.00 0.00 C +HETATM 79 C65 UNL 1 -8.276 0.065 -0.806 1.00 0.00 C +HETATM 80 O15 UNL 1 -7.919 0.178 0.350 1.00 0.00 O +HETATM 81 O16 UNL 1 -9.568 0.054 -1.174 1.00 0.00 O +HETATM 82 C66 UNL 1 -4.394 -0.988 -4.954 1.00 0.00 C +HETATM 83 C67 UNL 1 -5.081 -1.182 -6.298 1.00 0.00 C +HETATM 84 C68 UNL 1 -3.583 3.551 -3.684 1.00 0.00 C +HETATM 85 C69 UNL 1 -2.741 4.354 -2.915 1.00 0.00 C +HETATM 86 C70 UNL 1 -2.497 4.037 -1.575 1.00 0.00 C +HETATM 87 O17 UNL 1 -2.220 5.511 -3.459 1.00 0.00 O +HETATM 88 C71 UNL 1 -0.870 5.438 -3.766 1.00 0.00 C +HETATM 89 C72 UNL 1 -0.503 4.715 -4.905 1.00 0.00 C +HETATM 90 C73 UNL 1 0.832 4.710 -5.301 1.00 0.00 C +HETATM 91 C74 UNL 1 1.796 5.334 -4.516 1.00 0.00 C +HETATM 92 C75 UNL 1 1.444 5.963 -3.316 1.00 0.00 C +HETATM 93 O18 UNL 1 2.486 6.404 -2.514 1.00 0.00 O +HETATM 94 C76 UNL 1 0.087 6.150 -2.992 1.00 0.00 C +HETATM 95 C77 UNL 1 -0.429 7.207 -2.031 1.00 0.00 C +HETATM 96 C78 UNL 1 0.424 7.700 -0.876 1.00 0.00 C +HETATM 97 C79 UNL 1 1.297 4.059 -6.540 1.00 0.00 C +HETATM 98 O19 UNL 1 2.463 3.866 -6.834 1.00 0.00 O +HETATM 99 O20 UNL 1 0.277 3.705 -7.341 1.00 0.00 O +HETATM 100 O21 UNL 1 -2.370 3.710 1.193 1.00 0.00 O +HETATM 101 C80 UNL 1 -1.294 3.460 1.996 1.00 0.00 C +HETATM 102 C81 UNL 1 -1.412 2.742 3.187 1.00 0.00 C +HETATM 103 C82 UNL 1 -2.785 2.288 3.684 1.00 0.00 C +HETATM 104 C83 UNL 1 -3.114 0.929 3.087 1.00 0.00 C +HETATM 105 C84 UNL 1 -2.758 -0.275 3.725 1.00 0.00 C +HETATM 106 C85 UNL 1 -2.865 2.440 5.214 1.00 0.00 C +HETATM 107 C86 UNL 1 -4.277 2.421 5.795 1.00 0.00 C +HETATM 108 C87 UNL 1 -4.203 2.895 7.224 1.00 0.00 C +HETATM 109 O22 UNL 1 -3.201 3.268 7.819 1.00 0.00 O +HETATM 110 O23 UNL 1 -5.405 2.884 7.825 1.00 0.00 O +HETATM 111 C88 UNL 1 -0.243 2.444 3.919 1.00 0.00 C +HETATM 112 C89 UNL 1 1.010 2.936 3.536 1.00 0.00 C +HETATM 113 C90 UNL 1 2.290 2.578 4.292 1.00 0.00 C +HETATM 114 C91 UNL 1 2.892 1.324 3.653 1.00 0.00 C +HETATM 115 C92 UNL 1 2.560 0.047 4.146 1.00 0.00 C +HETATM 116 C93 UNL 1 2.141 2.457 5.842 1.00 0.00 C +HETATM 117 C94 UNL 1 1.865 3.774 6.571 1.00 0.00 C +HETATM 118 C95 UNL 1 0.404 4.113 6.756 1.00 0.00 C +HETATM 119 O24 UNL 1 -0.121 5.169 6.448 1.00 0.00 O +HETATM 120 O25 UNL 1 -0.292 3.154 7.399 1.00 0.00 O +HETATM 121 C96 UNL 1 1.077 3.685 2.356 1.00 0.00 C +HETATM 122 O26 UNL 1 2.278 4.140 1.884 1.00 0.00 O +HETATM 123 C97 UNL 1 -0.066 3.975 1.604 1.00 0.00 C +HETATM 124 C98 UNL 1 -2.600 -2.906 5.270 1.00 0.00 C +HETATM 125 C99 UNL 1 -2.369 -4.328 5.787 1.00 0.00 C +HETATM 126 CA0 UNL 1 -2.309 -4.450 7.285 1.00 0.00 C +HETATM 127 O27 UNL 1 -1.836 -5.401 7.894 1.00 0.00 O +HETATM 128 O28 UNL 1 -2.906 -3.451 7.957 1.00 0.00 O +HETATM 129 CA1 UNL 1 3.638 -3.496 4.408 1.00 0.00 C +HETATM 130 CA2 UNL 1 3.180 -4.889 4.851 1.00 0.00 C +HETATM 131 CA3 UNL 1 2.241 -4.934 6.035 1.00 0.00 C +HETATM 132 O29 UNL 1 1.294 -4.211 6.274 1.00 0.00 O +HETATM 133 O30 UNL 1 2.482 -6.007 6.819 1.00 0.00 O +HETATM 134 CA4 UNL 1 3.189 0.226 -6.011 1.00 0.00 C +HETATM 135 O31 UNL 1 2.805 -0.881 -6.336 1.00 0.00 O +HETATM 136 O32 UNL 1 2.667 1.348 -6.546 1.00 0.00 O +HETATM 137 H1 UNL 1 0.932 -8.759 -4.416 1.00 0.00 H +HETATM 138 H2 UNL 1 1.842 -7.423 -5.150 1.00 0.00 H +HETATM 139 H3 UNL 1 0.089 -7.506 -5.349 1.00 0.00 H +HETATM 140 H4 UNL 1 1.587 -7.057 -2.705 1.00 0.00 H +HETATM 141 H5 UNL 1 -0.142 -7.234 -2.819 1.00 0.00 H +HETATM 142 H6 UNL 1 -4.181 -4.807 -4.495 1.00 0.00 H +HETATM 143 H7 UNL 1 -5.009 -2.553 -0.924 1.00 0.00 H +HETATM 144 H8 UNL 1 -1.472 -4.980 -1.167 1.00 0.00 H +HETATM 145 H9 UNL 1 -2.062 -2.372 0.261 1.00 0.00 H +HETATM 146 H10 UNL 1 0.400 -4.579 0.451 1.00 0.00 H +HETATM 147 H11 UNL 1 2.458 -1.915 0.632 1.00 0.00 H +HETATM 148 H12 UNL 1 2.387 -4.577 -0.917 1.00 0.00 H +HETATM 149 H13 UNL 1 2.424 -2.517 -4.039 1.00 0.00 H +HETATM 150 H14 UNL 1 -1.786 -3.050 -4.422 1.00 0.00 H +HETATM 151 H15 UNL 1 0.742 0.487 -4.010 1.00 0.00 H +HETATM 152 H16 UNL 1 5.184 -3.837 -4.078 1.00 0.00 H +HETATM 153 H17 UNL 1 5.390 -1.516 -0.470 1.00 0.00 H +HETATM 154 H18 UNL 1 4.609 -1.662 -4.901 1.00 0.00 H +HETATM 155 H19 UNL 1 4.051 2.600 -4.742 1.00 0.00 H +HETATM 156 H20 UNL 1 7.321 1.678 -1.408 1.00 0.00 H +HETATM 157 H21 UNL 1 7.299 -0.057 -1.210 1.00 0.00 H +HETATM 158 H22 UNL 1 8.793 -0.288 -3.251 1.00 0.00 H +HETATM 159 H23 UNL 1 9.524 0.724 -1.996 1.00 0.00 H +HETATM 160 H24 UNL 1 8.795 1.473 -3.424 1.00 0.00 H +HETATM 161 H25 UNL 1 4.672 5.243 -3.561 1.00 0.00 H +HETATM 162 H26 UNL 1 2.005 5.301 -0.214 1.00 0.00 H +HETATM 163 H27 UNL 1 4.970 2.209 -0.542 1.00 0.00 H +HETATM 164 H28 UNL 1 2.262 2.305 0.827 1.00 0.00 H +HETATM 165 H29 UNL 1 4.868 0.304 1.066 1.00 0.00 H +HETATM 166 H30 UNL 1 2.140 -2.226 5.104 1.00 0.00 H +HETATM 167 H31 UNL 1 -0.033 -2.172 4.743 1.00 0.00 H +HETATM 168 H32 UNL 1 -3.178 -3.633 3.394 1.00 0.00 H +HETATM 169 H33 UNL 1 -4.547 -0.414 0.291 1.00 0.00 H +HETATM 170 H34 UNL 1 -1.965 1.779 0.432 1.00 0.00 H +HETATM 171 H35 UNL 1 -4.216 1.133 -1.378 1.00 0.00 H +HETATM 172 H36 UNL 1 -7.624 -2.324 -1.810 1.00 0.00 H +HETATM 173 H37 UNL 1 -6.881 1.901 -2.204 1.00 0.00 H +HETATM 174 H38 UNL 1 -10.025 0.057 -0.312 1.00 0.00 H +HETATM 175 H39 UNL 1 -3.666 -0.175 -5.032 1.00 0.00 H +HETATM 176 H40 UNL 1 -3.796 -1.872 -4.719 1.00 0.00 H +HETATM 177 H41 UNL 1 -5.729 -2.063 -6.288 1.00 0.00 H +HETATM 178 H42 UNL 1 -4.342 -1.326 -7.095 1.00 0.00 H +HETATM 179 H43 UNL 1 -5.698 -0.315 -6.560 1.00 0.00 H +HETATM 180 H44 UNL 1 -3.810 3.822 -4.708 1.00 0.00 H +HETATM 181 H45 UNL 1 -1.886 4.711 -0.982 1.00 0.00 H +HETATM 182 H46 UNL 1 -1.242 4.181 -5.490 1.00 0.00 H +HETATM 183 H47 UNL 1 2.830 5.302 -4.834 1.00 0.00 H +HETATM 184 H48 UNL 1 -1.382 6.887 -1.602 1.00 0.00 H +HETATM 185 H49 UNL 1 -0.666 8.082 -2.650 1.00 0.00 H +HETATM 186 H50 UNL 1 1.338 8.182 -1.225 1.00 0.00 H +HETATM 187 H51 UNL 1 -0.136 8.454 -0.307 1.00 0.00 H +HETATM 188 H52 UNL 1 0.669 6.897 -0.184 1.00 0.00 H +HETATM 189 H53 UNL 1 0.688 3.356 -8.159 1.00 0.00 H +HETATM 190 H54 UNL 1 -3.523 3.007 3.310 1.00 0.00 H +HETATM 191 H55 UNL 1 -2.239 -0.241 4.676 1.00 0.00 H +HETATM 192 H56 UNL 1 -2.267 1.683 5.740 1.00 0.00 H +HETATM 193 H57 UNL 1 -2.414 3.408 5.469 1.00 0.00 H +HETATM 194 H58 UNL 1 -4.681 1.406 5.769 1.00 0.00 H +HETATM 195 H59 UNL 1 -4.931 3.092 5.234 1.00 0.00 H +HETATM 196 H60 UNL 1 -5.246 3.239 8.726 1.00 0.00 H +HETATM 197 H61 UNL 1 -0.315 1.815 4.800 1.00 0.00 H +HETATM 198 H62 UNL 1 3.012 3.390 4.156 1.00 0.00 H +HETATM 199 H63 UNL 1 1.892 -0.043 5.000 1.00 0.00 H +HETATM 200 H64 UNL 1 1.396 1.710 6.131 1.00 0.00 H +HETATM 201 H65 UNL 1 3.097 2.081 6.231 1.00 0.00 H +HETATM 202 H66 UNL 1 2.282 3.709 7.582 1.00 0.00 H +HETATM 203 H67 UNL 1 2.369 4.611 6.074 1.00 0.00 H +HETATM 204 H68 UNL 1 -1.214 3.495 7.482 1.00 0.00 H +HETATM 205 H69 UNL 1 0.005 4.569 0.703 1.00 0.00 H +HETATM 206 H70 UNL 1 -3.599 -2.579 5.575 1.00 0.00 H +HETATM 207 H71 UNL 1 -1.907 -2.216 5.765 1.00 0.00 H +HETATM 208 H72 UNL 1 -3.174 -4.983 5.428 1.00 0.00 H +HETATM 209 H73 UNL 1 -1.418 -4.716 5.406 1.00 0.00 H +HETATM 210 H74 UNL 1 -2.834 -3.744 8.886 1.00 0.00 H +HETATM 211 H75 UNL 1 4.282 -3.068 5.193 1.00 0.00 H +HETATM 212 H76 UNL 1 4.299 -3.642 3.551 1.00 0.00 H +HETATM 213 H77 UNL 1 4.083 -5.454 5.112 1.00 0.00 H +HETATM 214 H78 UNL 1 2.703 -5.429 4.025 1.00 0.00 H +HETATM 215 H79 UNL 1 1.667 -6.116 7.346 1.00 0.00 H +HETATM 216 H80 UNL 1 3.310 2.076 -6.687 1.00 0.00 H +CONECT 1 2 137 138 139 +CONECT 2 3 140 141 +CONECT 3 4 4 23 +CONECT 4 5 26 +CONECT 5 6 +CONECT 6 7 7 11 +CONECT 7 8 142 +CONECT 8 9 9 75 +CONECT 9 10 143 +CONECT 10 11 11 12 +CONECT 11 144 +CONECT 12 13 63 145 +CONECT 13 14 +CONECT 14 15 59 59 +CONECT 15 16 16 146 +CONECT 16 17 57 +CONECT 17 18 +CONECT 18 19 54 147 +CONECT 19 20 32 32 +CONECT 20 21 21 148 +CONECT 21 22 30 +CONECT 22 23 +CONECT 23 24 24 +CONECT 24 25 149 +CONECT 25 26 26 27 +CONECT 26 150 +CONECT 27 28 28 29 +CONECT 29 151 +CONECT 30 31 31 152 +CONECT 31 32 33 +CONECT 32 153 +CONECT 33 34 +CONECT 34 35 35 39 +CONECT 35 36 154 +CONECT 36 37 37 134 +CONECT 37 38 155 +CONECT 38 39 39 42 +CONECT 39 40 +CONECT 40 41 156 157 +CONECT 41 158 159 160 +CONECT 42 43 +CONECT 43 44 44 48 +CONECT 44 45 161 +CONECT 45 46 46 93 +CONECT 46 47 162 +CONECT 47 48 48 49 +CONECT 48 163 +CONECT 49 50 122 164 +CONECT 50 51 +CONECT 51 52 114 114 +CONECT 52 53 53 165 +CONECT 53 54 55 +CONECT 55 56 115 115 +CONECT 56 57 129 166 +CONECT 57 58 58 +CONECT 58 59 167 +CONECT 59 60 +CONECT 60 61 124 168 +CONECT 61 62 105 105 +CONECT 62 63 64 64 +CONECT 64 65 169 +CONECT 65 66 104 104 +CONECT 66 67 +CONECT 67 68 100 170 +CONECT 68 69 86 86 +CONECT 69 70 70 171 +CONECT 70 71 84 +CONECT 71 72 +CONECT 72 73 73 78 +CONECT 73 74 82 +CONECT 74 75 76 76 +CONECT 76 77 172 +CONECT 77 78 78 79 +CONECT 78 173 +CONECT 79 80 80 81 +CONECT 81 174 +CONECT 82 83 175 176 +CONECT 83 177 178 179 +CONECT 84 85 85 180 +CONECT 85 86 87 +CONECT 86 181 +CONECT 87 88 +CONECT 88 89 94 94 +CONECT 89 90 90 182 +CONECT 90 91 97 +CONECT 91 92 92 183 +CONECT 92 93 94 +CONECT 94 95 +CONECT 95 96 184 185 +CONECT 96 186 187 188 +CONECT 97 98 98 99 +CONECT 99 189 +CONECT 100 101 +CONECT 101 102 102 123 +CONECT 102 103 111 +CONECT 103 104 106 190 +CONECT 104 105 +CONECT 105 191 +CONECT 106 107 192 193 +CONECT 107 108 194 195 +CONECT 108 109 109 110 +CONECT 110 196 +CONECT 111 112 112 197 +CONECT 112 113 121 +CONECT 113 114 116 198 +CONECT 114 115 +CONECT 115 199 +CONECT 116 117 200 201 +CONECT 117 118 202 203 +CONECT 118 119 119 120 +CONECT 120 204 +CONECT 121 122 123 123 +CONECT 123 205 +CONECT 124 125 206 207 +CONECT 125 126 208 209 +CONECT 126 127 127 128 +CONECT 128 210 +CONECT 129 130 211 212 +CONECT 130 131 213 214 +CONECT 131 132 132 133 +CONECT 133 215 +CONECT 134 135 135 136 +CONECT 136 216 +END diff --git a/structures_3d/TYSZTEQAKBPTGD-UHFFFAOYSA-N.sdf b/structures_3d/TYSZTEQAKBPTGD-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bda61e367b6b5b020ece381c8af7e1a4ae72d38d --- /dev/null +++ b/structures_3d/TYSZTEQAKBPTGD-UHFFFAOYSA-N.sdf @@ -0,0 +1,457 @@ + + RDKit 3D + +216236 0 0 0 0 0 0 0 0999 V2000 + 0.9103 -7.6887 -4.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7351 -6.8735 -3.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5914 -5.3990 -3.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6721 -4.8309 -3.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8148 -5.5987 -3.7007 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7529 -4.9723 -2.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9398 -4.5363 -3.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7264 -3.6246 -2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3803 -3.2540 -1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2188 -3.7444 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4118 -4.6223 -1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7460 -3.2002 0.5108 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0565 -4.2549 1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9681 -3.7810 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3030 -4.0346 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4447 -3.5851 2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6638 -3.8463 1.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2338 -2.6607 0.8730 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8576 -3.0492 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2591 -4.0360 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7215 -4.2884 -2.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9657 -5.0677 -3.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7130 -4.5463 -3.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5625 -3.1735 -4.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3034 -2.6326 -4.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8034 -3.4727 -4.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0595 -1.1801 -4.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9931 -0.6645 -4.7184 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0809 -0.4288 -3.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8371 -3.6360 -3.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3916 -2.6021 -2.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9278 -2.3238 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3349 -1.7741 -2.9048 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7973 -0.6118 -3.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8619 -0.6944 -4.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2300 0.4495 -4.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5483 1.6950 -4.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5268 1.7836 -3.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2072 0.6350 -2.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3624 0.7340 -1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6930 0.6553 -2.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8744 3.0261 -2.8987 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8887 3.6394 -2.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3144 4.8120 -2.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2278 5.3610 -1.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8330 4.8346 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4695 3.7134 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4838 3.1005 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9532 3.1056 1.1381 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0486 2.5779 1.9139 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7030 1.3910 2.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2083 0.2283 1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8271 -1.0240 2.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2704 -2.1158 1.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0246 -1.1388 3.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5255 -2.4641 4.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3410 -2.9478 3.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0478 -2.7010 3.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1185 -3.1273 3.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4983 -2.8369 3.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0038 -1.5252 3.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6376 -1.5510 1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8993 -2.7444 1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0290 -0.3769 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7028 0.8537 1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9762 1.9739 1.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7762 2.5216 0.4748 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.0579 2.8950 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8345 2.0537 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1312 2.3920 -3.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9379 1.6474 -3.9808 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6681 0.6062 -3.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3905 -0.7157 -3.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0926 -1.7622 -3.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8006 -3.0901 -3.4675 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1060 -1.5015 -2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3823 -0.1804 -1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6783 0.8775 -2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2757 0.0647 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9194 0.1782 0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5675 0.0536 -1.1738 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3936 -0.9877 -4.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0808 -1.1819 -6.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5828 3.5511 -3.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7411 4.3540 -2.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4974 4.0374 -1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2196 5.5112 -3.4587 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8700 5.4378 -3.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5025 4.7151 -4.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8322 4.7097 -5.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7962 5.3344 -4.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4439 5.9627 -3.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4855 6.4042 -2.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0869 6.1503 -2.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4286 7.2073 -2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4244 7.7001 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2965 4.0585 -6.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4633 3.8657 -6.8345 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2765 3.7051 -7.3408 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3703 3.7100 1.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2943 3.4596 1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4119 2.7415 3.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7852 2.2881 3.6835 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1140 0.9289 3.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7581 -0.2753 3.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8645 2.4399 5.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2771 2.4207 5.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2031 2.8954 7.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2007 3.2681 7.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4050 2.8840 7.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2425 2.4443 3.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0097 2.9362 3.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2895 2.5783 4.2923 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.8916 1.3241 3.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5603 0.0470 4.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1406 2.4569 5.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8651 3.7740 6.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4040 4.1128 6.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1208 5.1691 6.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2915 3.1536 7.3991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0774 3.6847 2.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2779 4.1397 1.8844 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0656 3.9748 1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6000 -2.9056 5.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3690 -4.3280 5.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3094 -4.4498 7.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8357 -5.4011 7.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9059 -3.4505 7.9571 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6384 -3.4958 4.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1796 -4.8889 4.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2415 -4.9336 6.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2937 -4.2109 6.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4824 -6.0068 6.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1887 0.2260 -6.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8047 -0.8815 -6.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6668 1.3482 -6.5455 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9322 -8.7590 -4.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8419 -7.4226 -5.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0894 -7.5056 -5.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5875 -7.0574 -2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1424 -7.2344 -2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1813 -4.8067 -4.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0092 -2.5535 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4724 -4.9801 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0621 -2.3719 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3995 -4.5786 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4585 -1.9153 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3874 -4.5772 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4243 -2.5167 -4.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7862 -3.0502 -4.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7417 0.4866 -4.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1840 -3.8368 -4.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3902 -1.5163 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6088 -1.6616 -4.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0506 2.6000 -4.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3209 1.6776 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2985 -0.0573 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7928 -0.2878 -3.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5242 0.7237 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7949 1.4729 -3.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6718 5.2431 -3.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0051 5.3005 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9696 2.2094 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2623 2.3055 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8679 0.3037 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1401 -2.2258 5.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0334 -2.1718 4.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1782 -3.6327 3.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5468 -0.4140 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9650 1.7787 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2161 1.1331 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6244 -2.3243 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8814 1.9009 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0253 0.0574 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6658 -0.1751 -5.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7959 -1.8722 -4.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7289 -2.0635 -6.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3423 -1.3263 -7.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6977 -0.3155 -6.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8099 3.8218 -4.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8855 4.7113 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2416 4.1810 -5.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8302 5.3024 -4.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3817 6.8874 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6664 8.0824 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3377 8.1825 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1362 8.4540 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6694 6.8969 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6883 3.3559 -8.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5230 3.0065 3.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2391 -0.2406 4.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2674 1.6834 5.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4140 3.4081 5.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6812 1.4058 5.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9310 3.0923 5.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2460 3.2388 8.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3153 1.8154 4.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0121 3.3901 4.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8915 -0.0430 4.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3957 1.7104 6.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0966 2.0809 6.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2823 3.7091 7.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3690 4.6105 6.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2144 3.4954 7.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0054 4.5694 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5988 -2.5794 5.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9071 -2.2159 5.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1736 -4.9826 5.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4181 -4.7160 5.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8336 -3.7445 8.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2818 -3.0678 5.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2993 -3.6423 3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0826 -5.4539 5.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7028 -5.4289 4.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6673 -6.1157 7.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3103 2.0756 -6.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 25 27 1 0 + 27 28 2 0 + 27 29 1 0 + 21 30 1 0 + 30 31 2 0 + 31 32 1 0 + 31 33 1 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 1 0 + 38 42 1 0 + 42 43 1 0 + 43 44 2 0 + 44 45 1 0 + 45 46 2 0 + 46 47 1 0 + 47 48 2 0 + 47 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 2 0 + 53 54 1 0 + 53 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 2 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 62 64 2 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 2 0 + 70 71 1 0 + 71 72 1 0 + 72 73 2 0 + 73 74 1 0 + 74 75 1 0 + 74 76 2 0 + 76 77 1 0 + 77 78 2 0 + 77 79 1 0 + 79 80 2 0 + 79 81 1 0 + 73 82 1 0 + 82 83 1 0 + 70 84 1 0 + 84 85 2 0 + 85 86 1 0 + 85 87 1 0 + 87 88 1 0 + 88 89 1 0 + 89 90 2 0 + 90 91 1 0 + 91 92 2 0 + 92 93 1 0 + 92 94 1 0 + 94 95 1 0 + 95 96 1 0 + 90 97 1 0 + 97 98 2 0 + 97 99 1 0 + 67100 1 0 +100101 1 0 +101102 2 0 +102103 1 0 +103104 1 0 +104105 1 0 +103106 1 0 +106107 1 0 +107108 1 0 +108109 2 0 +108110 1 0 +102111 1 0 +111112 2 0 +112113 1 0 +113114 1 0 +114115 1 0 +113116 1 0 +116117 1 0 +117118 1 0 +118119 2 0 +118120 1 0 +112121 1 0 +121122 1 0 +121123 2 0 + 60124 1 0 +124125 1 0 +125126 1 0 +126127 2 0 +126128 1 0 + 56129 1 0 +129130 1 0 +130131 1 0 +131132 2 0 +131133 1 0 + 36134 1 0 +134135 2 0 +134136 1 0 + 23 3 1 0 + 39 34 1 0 + 48 43 1 0 +122 49 1 0 + 26 4 1 0 + 93 45 1 0 +123101 1 0 + 11 6 1 0 + 63 12 1 0 +104 65 2 0 + 75 8 1 0 + 94 88 2 0 + 59 14 2 0 +105 61 2 0 + 57 16 1 0 + 86 68 2 0 + 54 18 1 0 +115 55 2 0 + 32 19 2 0 +114 51 2 0 + 78 72 1 0 + 1137 1 0 + 1138 1 0 + 1139 1 0 + 2140 1 0 + 2141 1 0 + 7142 1 0 + 9143 1 0 + 11144 1 0 + 12145 1 6 + 15146 1 0 + 18147 1 6 + 20148 1 0 + 24149 1 0 + 26150 1 0 + 29151 1 0 + 30152 1 0 + 32153 1 0 + 35154 1 0 + 37155 1 0 + 40156 1 0 + 40157 1 0 + 41158 1 0 + 41159 1 0 + 41160 1 0 + 44161 1 0 + 46162 1 0 + 48163 1 0 + 49164 1 6 + 52165 1 0 + 56166 1 0 + 58167 1 0 + 60168 1 0 + 64169 1 0 + 67170 1 6 + 69171 1 0 + 76172 1 0 + 78173 1 0 + 81174 1 0 + 82175 1 0 + 82176 1 0 + 83177 1 0 + 83178 1 0 + 83179 1 0 + 84180 1 0 + 86181 1 0 + 89182 1 0 + 91183 1 0 + 95184 1 0 + 95185 1 0 + 96186 1 0 + 96187 1 0 + 96188 1 0 + 99189 1 0 +103190 1 6 +105191 1 0 +106192 1 0 +106193 1 0 +107194 1 0 +107195 1 0 +110196 1 0 +111197 1 0 +113198 1 1 +115199 1 0 +116200 1 0 +116201 1 0 +117202 1 0 +117203 1 0 +120204 1 0 +123205 1 0 +124206 1 0 +124207 1 0 +125208 1 0 +125209 1 0 +128210 1 0 +129211 1 0 +129212 1 0 +130213 1 0 +130214 1 0 +133215 1 0 +136216 1 0 +M END diff --git a/structures_3d/TYSZTEQAKBPTGD-UHFFFAOYSA-N.xyz b/structures_3d/TYSZTEQAKBPTGD-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e9c980cfb3f653b37c9f4c674c9d15fb03b9bf59 --- /dev/null +++ b/structures_3d/TYSZTEQAKBPTGD-UHFFFAOYSA-N.xyz @@ -0,0 +1,218 @@ +216 + +C 0.910270 -7.688740 -4.642795 +C 0.735067 -6.873455 -3.368891 +C 0.591389 -5.398967 -3.672186 +C -0.672128 -4.830914 -3.900561 +O -1.814814 -5.598727 -3.700749 +C -2.752880 -4.972271 -2.893343 +C -3.939763 -4.536271 -3.473382 +C -4.726399 -3.624625 -2.775129 +C -4.380336 -3.254003 -1.468231 +C -3.218751 -3.744383 -0.843058 +C -2.411831 -4.622301 -1.579064 +C -2.745953 -3.200203 0.510797 +O -2.056529 -4.254872 1.215627 +C -0.968112 -3.780986 1.911363 +C 0.302995 -4.034631 1.385670 +C 1.444695 -3.585120 2.048324 +O 2.663764 -3.846296 1.473576 +C 3.233805 -2.660680 0.873043 +C 3.857590 -3.049207 -0.474813 +C 3.259085 -4.035998 -1.271012 +C 3.721487 -4.288356 -2.564651 +O 2.965695 -5.067702 -3.425786 +C 1.712985 -4.546318 -3.722210 +C 1.562469 -3.173460 -4.011975 +C 0.303388 -2.632559 -4.238265 +C -0.803400 -3.472738 -4.231371 +C 0.059489 -1.180078 -4.373335 +O -0.993051 -0.664545 -4.718439 +O 1.080922 -0.428789 -3.915852 +C 4.837137 -3.636000 -3.070027 +C 5.391588 -2.602052 -2.323422 +C 4.927792 -2.323790 -1.030528 +O 6.334938 -1.774077 -2.904767 +C 5.797270 -0.611835 -3.435192 +C 4.861937 -0.694444 -4.473570 +C 4.229952 0.449501 -4.966860 +C 4.548273 1.694978 -4.410247 +C 5.526785 1.783592 -3.400664 +C 6.207206 0.634964 -2.938556 +C 7.362434 0.734016 -1.966669 +C 8.692968 0.655348 -2.703124 +O 5.874448 3.026081 -2.898720 +C 4.888681 3.639353 -2.143201 +C 4.314353 4.812020 -2.632172 +C 3.227758 5.361025 -1.963691 +C 2.833024 4.834594 -0.735067 +C 3.469545 3.713387 -0.169067 +C 4.483750 3.100477 -0.915221 +C 2.953181 3.105584 1.138120 +O 4.048578 2.577897 1.913910 +C 3.702999 1.390954 2.511094 +C 4.208277 0.228292 1.927995 +C 3.827077 -1.024039 2.400038 +O 4.270425 -2.115808 1.709247 +C 3.024566 -1.138782 3.541207 +C 2.525454 -2.464135 4.102819 +C 1.341048 -2.947830 3.287128 +C 0.047770 -2.700984 3.793675 +C -1.118543 -3.127349 3.141055 +C -2.498339 -2.836902 3.722969 +C -3.003845 -1.525209 3.124582 +C -3.637638 -1.550992 1.876495 +O -3.899266 -2.744404 1.249629 +C -4.028988 -0.376913 1.241342 +C -3.702774 0.853659 1.811772 +O -3.976231 1.973877 1.067321 +C -2.776207 2.521640 0.474755 +C -3.057873 2.895031 -0.984049 +C -3.834486 2.053692 -1.804034 +C -4.131234 2.392030 -3.131822 +O -4.937868 1.647364 -3.980847 +C -5.668052 0.606165 -3.447202 +C -5.390453 -0.715745 -3.851540 +C -6.092571 -1.762177 -3.218511 +O -5.800596 -3.090089 -3.467462 +C -7.106043 -1.501530 -2.295409 +C -7.382254 -0.180440 -1.939544 +C -6.678342 0.877481 -2.515330 +C -8.275731 0.064689 -0.806200 +O -7.919401 0.178246 0.350228 +O -9.567503 0.053646 -1.173801 +C -4.393596 -0.987713 -4.954385 +C -5.080798 -1.181882 -6.297909 +C -3.582847 3.551138 -3.683786 +C -2.741112 4.354020 -2.915453 +C -2.497392 4.037429 -1.574797 +O -2.219574 5.511229 -3.458695 +C -0.870034 5.437783 -3.766302 +C -0.502526 4.715105 -4.904515 +C 0.832173 4.709734 -5.301360 +C 1.796231 5.334425 -4.515896 +C 1.443908 5.962702 -3.316435 +O 2.485501 6.404170 -2.513981 +C 0.086857 6.150280 -2.991643 +C -0.428610 7.207341 -2.030853 +C 0.424445 7.700096 -0.875518 +C 1.296515 4.058507 -6.540112 +O 2.463319 3.865722 -6.834485 +O 0.276529 3.705149 -7.340801 +O -2.370263 3.709982 1.192884 +C -1.294290 3.459648 1.996103 +C -1.411871 2.741527 3.187236 +C -2.785240 2.288058 3.683525 +C -3.114030 0.928942 3.086995 +C -2.758059 -0.275325 3.725401 +C -2.864540 2.439870 5.213595 +C -4.277099 2.420720 5.794567 +C -4.203126 2.895409 7.224278 +O -3.200726 3.268062 7.819159 +O -5.405040 2.884047 7.824804 +C -0.242521 2.444259 3.919346 +C 1.009698 2.936161 3.535863 +C 2.289543 2.578298 4.292274 +C 2.891624 1.324135 3.653097 +C 2.560287 0.047004 4.146121 +C 2.140553 2.456896 5.841816 +C 1.865065 3.773982 6.571074 +C 0.404033 4.112835 6.756446 +O -0.120837 5.169088 6.447678 +O -0.291535 3.153564 7.399058 +C 1.077389 3.684712 2.355909 +O 2.277902 4.139685 1.884442 +C -0.065550 3.974765 1.604363 +C -2.600002 -2.905570 5.270071 +C -2.368984 -4.327962 5.787094 +C -2.309374 -4.449794 7.285081 +O -1.835677 -5.401140 7.893592 +O -2.905857 -3.450530 7.957114 +C 3.638412 -3.495792 4.407850 +C 3.179617 -4.888876 4.851365 +C 2.241489 -4.933583 6.035209 +O 1.293651 -4.210874 6.274092 +O 2.482365 -6.006812 6.819242 +C 3.188729 0.225999 -6.010900 +O 2.804656 -0.881478 -6.336099 +O 2.666771 1.348164 -6.545502 +H 0.932185 -8.759046 -4.415635 +H 1.841853 -7.422624 -5.150149 +H 0.089365 -7.505573 -5.348976 +H 1.587495 -7.057423 -2.704687 +H -0.142429 -7.234445 -2.818924 +H -4.181277 -4.806695 -4.494900 +H -5.009246 -2.553463 -0.924451 +H -1.472351 -4.980096 -1.166857 +H -2.062079 -2.371921 0.260613 +H 0.399527 -4.578605 0.450718 +H 2.458458 -1.915324 0.632312 +H 2.387379 -4.577241 -0.916996 +H 2.424300 -2.516667 -4.039472 +H -1.786195 -3.050212 -4.422445 +H 0.741720 0.486585 -4.010382 +H 5.184000 -3.836759 -4.078480 +H 5.390171 -1.516313 -0.469650 +H 4.608816 -1.661575 -4.900975 +H 4.050598 2.599953 -4.741663 +H 7.320934 1.677583 -1.407687 +H 7.298520 -0.057297 -1.210484 +H 8.792772 -0.287786 -3.250876 +H 9.524159 0.723673 -1.996082 +H 8.794873 1.472918 -3.423906 +H 4.671781 5.243065 -3.560990 +H 2.005106 5.300547 -0.213624 +H 4.969643 2.209446 -0.542287 +H 2.262301 2.305453 0.826581 +H 4.867857 0.303739 1.066169 +H 2.140074 -2.225810 5.104347 +H -0.033389 -2.171789 4.743440 +H -3.178217 -3.632653 3.393587 +H -4.546843 -0.413979 0.290781 +H -1.965031 1.778745 0.431701 +H -4.216114 1.133071 -1.378469 +H -7.624352 -2.324271 -1.810496 +H -6.881372 1.900917 -2.204498 +H -10.025268 0.057392 -0.311810 +H -3.665768 -0.175074 -5.032419 +H -3.795859 -1.872164 -4.719122 +H -5.728885 -2.063453 -6.287632 +H -4.342295 -1.326302 -7.095498 +H -5.697664 -0.315458 -6.559579 +H -3.809901 3.821837 -4.708159 +H -1.885534 4.711262 -0.981987 +H -1.241562 4.180958 -5.490015 +H 2.830234 5.302386 -4.834490 +H -1.381682 6.887431 -1.601639 +H -0.666440 8.082377 -2.650170 +H 1.337719 8.182489 -1.225241 +H -0.136193 8.454034 -0.306942 +H 0.669373 6.896908 -0.184446 +H 0.688257 3.355888 -8.159457 +H -3.523043 3.006522 3.310310 +H -2.239101 -0.240594 4.676162 +H -2.267383 1.683387 5.740245 +H -2.413957 3.408144 5.469246 +H -4.681163 1.405788 5.768882 +H -4.931027 3.092346 5.233656 +H -5.245964 3.238820 8.726418 +H -0.315270 1.815362 4.799701 +H 3.012130 3.390118 4.156472 +H 1.891513 -0.043021 4.999593 +H 1.395725 1.710375 6.130623 +H 3.096594 2.080877 6.231497 +H 2.282287 3.709112 7.581889 +H 2.369037 4.610532 6.074206 +H -1.214400 3.495398 7.481537 +H 0.005403 4.569390 0.702902 +H -3.598788 -2.579447 5.575036 +H -1.907110 -2.215851 5.764553 +H -3.173610 -4.982617 5.427637 +H -1.418057 -4.715968 5.406385 +H -2.833599 -3.744476 8.885896 +H 4.281764 -3.067817 5.193377 +H 4.299283 -3.642325 3.550550 +H 4.082576 -5.453864 5.111770 +H 2.702756 -5.428896 4.025484 +H 1.667308 -6.115671 7.345526 +H 3.310298 2.075565 -6.686638 diff --git a/structures_3d/TZMQYJOVAVSLEB-UHFFFAOYSA-L.pdb b/structures_3d/TZMQYJOVAVSLEB-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..88f4826f514fcf3d77b861b44c845d72d672049f --- /dev/null +++ b/structures_3d/TZMQYJOVAVSLEB-UHFFFAOYSA-L.pdb @@ -0,0 +1,59 @@ +HETATM 1 C1 UNL 1 3.996 1.052 -0.395 1.00 0.00 C +HETATM 2 N1 UNL 1 3.866 -0.453 -0.217 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 2.617 -1.001 -0.933 1.00 0.00 C +HETATM 4 C3 UNL 1 1.271 -0.479 -0.477 1.00 0.00 C +HETATM 5 C4 UNL 1 0.554 -1.129 0.538 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.697 -0.653 0.953 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.271 0.479 0.356 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.554 1.129 -0.660 1.00 0.00 C +HETATM 9 C8 UNL 1 0.697 0.653 -1.074 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.617 1.001 0.812 1.00 0.00 C +HETATM 11 N2 UNL 1 -3.866 0.453 0.096 1.00 0.00 N1+ +HETATM 12 C10 UNL 1 -3.996 -1.052 0.274 1.00 0.00 C +HETATM 13 C11 UNL 1 -5.097 1.118 0.721 1.00 0.00 C +HETATM 14 C12 UNL 1 -3.848 0.785 -1.389 1.00 0.00 C +HETATM 15 C13 UNL 1 3.848 -0.785 1.268 1.00 0.00 C +HETATM 16 C14 UNL 1 5.097 -1.118 -0.842 1.00 0.00 C +HETATM 17 H1 UNL 1 4.950 1.371 0.036 1.00 0.00 H +HETATM 18 H2 UNL 1 3.172 1.544 0.130 1.00 0.00 H +HETATM 19 H3 UNL 1 3.967 1.280 -1.465 1.00 0.00 H +HETATM 20 H4 UNL 1 2.643 -2.093 -0.823 1.00 0.00 H +HETATM 21 H5 UNL 1 2.748 -0.789 -2.003 1.00 0.00 H +HETATM 22 H6 UNL 1 0.955 -2.021 1.019 1.00 0.00 H +HETATM 23 H7 UNL 1 -1.213 -1.179 1.756 1.00 0.00 H +HETATM 24 H8 UNL 1 -0.955 2.021 -1.141 1.00 0.00 H +HETATM 25 H9 UNL 1 1.213 1.179 -1.877 1.00 0.00 H +HETATM 26 H10 UNL 1 -2.643 2.093 0.701 1.00 0.00 H +HETATM 27 H11 UNL 1 -2.748 0.789 1.881 1.00 0.00 H +HETATM 28 H12 UNL 1 -3.967 -1.279 1.343 1.00 0.00 H +HETATM 29 H13 UNL 1 -4.950 -1.371 -0.157 1.00 0.00 H +HETATM 30 H14 UNL 1 -3.172 -1.544 -0.251 1.00 0.00 H +HETATM 31 H15 UNL 1 -5.992 0.736 0.219 1.00 0.00 H +HETATM 32 H16 UNL 1 -5.121 0.868 1.786 1.00 0.00 H +HETATM 33 H17 UNL 1 -5.014 2.200 0.580 1.00 0.00 H +HETATM 34 H18 UNL 1 -3.714 1.864 -1.502 1.00 0.00 H +HETATM 35 H19 UNL 1 -4.801 0.472 -1.826 1.00 0.00 H +HETATM 36 H20 UNL 1 -3.029 0.239 -1.865 1.00 0.00 H +HETATM 37 H21 UNL 1 3.029 -0.239 1.744 1.00 0.00 H +HETATM 38 H22 UNL 1 4.801 -0.472 1.704 1.00 0.00 H +HETATM 39 H23 UNL 1 3.714 -1.865 1.381 1.00 0.00 H +HETATM 40 H24 UNL 1 5.992 -0.736 -0.340 1.00 0.00 H +HETATM 41 H25 UNL 1 5.014 -2.200 -0.702 1.00 0.00 H +HETATM 42 H26 UNL 1 5.122 -0.868 -1.907 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 15 16 +CONECT 3 4 20 21 +CONECT 4 5 9 9 +CONECT 5 6 6 22 +CONECT 6 7 23 +CONECT 7 8 8 10 +CONECT 8 9 24 +CONECT 9 25 +CONECT 10 11 26 27 +CONECT 11 12 13 14 +CONECT 12 28 29 30 +CONECT 13 31 32 33 +CONECT 14 34 35 36 +CONECT 15 37 38 39 +CONECT 16 40 41 42 +END diff --git a/structures_3d/TZMQYJOVAVSLEB-UHFFFAOYSA-L.sdf b/structures_3d/TZMQYJOVAVSLEB-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f9f7025d4781f72042c8bbe2c4867a4531e4eff9 --- /dev/null +++ b/structures_3d/TZMQYJOVAVSLEB-UHFFFAOYSA-L.sdf @@ -0,0 +1,90 @@ + + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + 3.9956 1.0522 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8661 -0.4534 -0.2174 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6173 -1.0009 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2707 -0.4795 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5536 -1.1286 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6971 -0.6528 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2707 0.4794 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5536 1.1286 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6971 0.6528 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6173 1.0009 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8661 0.4534 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9956 -1.0522 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0974 1.1181 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8476 0.7847 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8476 -0.7848 1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0974 -1.1180 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9496 1.3713 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1724 1.5442 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9670 1.2795 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6428 -2.0929 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7479 -0.7892 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9551 -2.0206 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2130 -1.1793 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9551 2.0206 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2130 1.1793 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6428 2.0929 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7478 0.7893 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9671 -1.2795 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9497 -1.3712 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1725 -1.5442 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9917 0.7361 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1215 0.8684 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0142 2.1999 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7138 1.8644 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8012 0.4720 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0288 0.2389 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0288 -0.2390 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8011 -0.4720 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7138 -1.8645 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9917 -0.7361 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0142 -2.1999 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1216 -0.8682 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 11 14 1 0 + 2 15 1 0 + 2 16 1 0 + 9 4 2 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 3 20 1 0 + 3 21 1 0 + 5 22 1 0 + 6 23 1 0 + 8 24 1 0 + 9 25 1 0 + 10 26 1 0 + 10 27 1 0 + 12 28 1 0 + 12 29 1 0 + 12 30 1 0 + 13 31 1 0 + 13 32 1 0 + 13 33 1 0 + 14 34 1 0 + 14 35 1 0 + 14 36 1 0 + 15 37 1 0 + 15 38 1 0 + 15 39 1 0 + 16 40 1 0 + 16 41 1 0 + 16 42 1 0 +M CHG 2 2 1 11 1 +M END diff --git a/structures_3d/TZMQYJOVAVSLEB-UHFFFAOYSA-L.xyz b/structures_3d/TZMQYJOVAVSLEB-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4f9cf495901c2b7da2e5b93b82b4fef5243253c8 --- /dev/null +++ b/structures_3d/TZMQYJOVAVSLEB-UHFFFAOYSA-L.xyz @@ -0,0 +1,44 @@ +42 + +C 3.995554 1.052222 -0.394952 +N 3.866103 -0.453421 -0.217370 +C 2.617322 -1.000912 -0.933454 +C 1.270665 -0.479461 -0.477271 +C 0.553586 -1.128592 0.538418 +C -0.697131 -0.652836 0.952655 +C -1.270657 0.479441 0.355816 +C -0.553582 1.128565 -0.659880 +C 0.697136 0.652810 -1.074116 +C -2.617296 1.000914 0.812025 +N -3.866105 0.453423 0.095988 +C -3.995601 -1.052206 0.273649 +C -5.097405 1.118095 0.720729 +C -3.847604 0.784711 -1.388991 +C 3.847590 -0.784781 1.267593 +C 5.097433 -1.118022 -0.842120 +H 4.949608 1.371255 0.036105 +H 3.172437 1.544197 0.129664 +H 3.967018 1.279532 -1.464553 +H 2.642799 -2.092947 -0.822819 +H 2.747882 -0.789231 -2.002836 +H 0.955122 -2.020578 1.019356 +H -1.212967 -1.179308 1.755721 +H -0.955117 2.020554 -1.140818 +H 1.212973 1.179283 -1.877180 +H -2.642763 2.092949 0.701366 +H -2.747828 0.789262 1.881416 +H -3.967088 -1.279460 1.343264 +H -4.949656 -1.371238 -0.157408 +H -3.172486 -1.544234 -0.250925 +H -5.991707 0.736149 0.219181 +H -5.121475 0.868404 1.785635 +H -5.014222 2.199917 0.580404 +H -3.713760 1.864421 -1.502342 +H -4.801166 0.471995 -1.825728 +H -3.028840 0.238882 -1.864893 +H 3.028777 -0.239035 1.743503 +H 4.801117 -0.472016 1.704369 +H 3.713822 -1.864504 1.380888 +H 5.991710 -0.736131 -0.340484 +H 5.014245 -2.199859 -0.701917 +H 5.121557 -0.868210 -1.906995 diff --git a/structures_3d/TZNXEWGKCWPLQI-UHFFFAOYSA-O.pdb b/structures_3d/TZNXEWGKCWPLQI-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3840563b269127fdfc6efbd15030e452eb1eac02 --- /dev/null +++ b/structures_3d/TZNXEWGKCWPLQI-UHFFFAOYSA-O.pdb @@ -0,0 +1,51 @@ +HETATM 1 N1 UNL 1 -3.869 -0.919 0.913 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 -3.472 -0.407 -0.419 1.00 0.00 C +HETATM 3 C2 UNL 1 -2.178 0.353 -0.333 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.250 1.752 -0.204 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.096 2.513 -0.047 1.00 0.00 C +HETATM 6 C5 UNL 1 0.158 1.900 -0.004 1.00 0.00 C +HETATM 7 C6 UNL 1 0.257 0.494 -0.133 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.911 -0.296 -0.306 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.738 -1.693 -0.442 1.00 0.00 C +HETATM 10 C9 UNL 1 0.526 -2.287 -0.396 1.00 0.00 C +HETATM 11 C10 UNL 1 1.673 -1.512 -0.215 1.00 0.00 C +HETATM 12 C11 UNL 1 1.542 -0.112 -0.085 1.00 0.00 C +HETATM 13 C12 UNL 1 2.702 0.680 0.091 1.00 0.00 C +HETATM 14 C13 UNL 1 2.573 2.067 0.214 1.00 0.00 C +HETATM 15 C14 UNL 1 1.316 2.670 0.166 1.00 0.00 C +HETATM 16 C15 UNL 1 3.962 0.067 0.136 1.00 0.00 C +HETATM 17 C16 UNL 1 4.083 -1.315 0.008 1.00 0.00 C +HETATM 18 C17 UNL 1 2.946 -2.100 -0.167 1.00 0.00 C +HETATM 19 H1 UNL 1 -3.989 -0.142 1.574 1.00 0.00 H +HETATM 20 H2 UNL 1 -3.136 -1.526 1.301 1.00 0.00 H +HETATM 21 H3 UNL 1 -4.746 -1.450 0.875 1.00 0.00 H +HETATM 22 H4 UNL 1 -3.417 -1.259 -1.102 1.00 0.00 H +HETATM 23 H5 UNL 1 -4.293 0.231 -0.764 1.00 0.00 H +HETATM 24 H6 UNL 1 -3.205 2.275 -0.229 1.00 0.00 H +HETATM 25 H7 UNL 1 -1.181 3.595 0.043 1.00 0.00 H +HETATM 26 H8 UNL 1 -1.575 -2.365 -0.612 1.00 0.00 H +HETATM 27 H9 UNL 1 0.612 -3.366 -0.514 1.00 0.00 H +HETATM 28 H10 UNL 1 3.453 2.694 0.347 1.00 0.00 H +HETATM 29 H11 UNL 1 1.256 3.752 0.263 1.00 0.00 H +HETATM 30 H12 UNL 1 4.864 0.662 0.269 1.00 0.00 H +HETATM 31 H13 UNL 1 5.066 -1.779 0.042 1.00 0.00 H +HETATM 32 H14 UNL 1 3.065 -3.177 -0.269 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 22 23 +CONECT 3 4 8 8 +CONECT 4 5 5 24 +CONECT 5 6 25 +CONECT 6 7 15 15 +CONECT 7 8 12 12 +CONECT 8 9 +CONECT 9 10 10 26 +CONECT 10 11 27 +CONECT 11 12 18 18 +CONECT 12 13 +CONECT 13 14 14 16 +CONECT 14 15 28 +CONECT 15 29 +CONECT 16 17 17 30 +CONECT 17 18 31 +CONECT 18 32 +END diff --git a/structures_3d/TZNXEWGKCWPLQI-UHFFFAOYSA-O.sdf b/structures_3d/TZNXEWGKCWPLQI-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6cc99cf23a56f3bd4a7f3fd2e0912cbfd6cbdaf3 --- /dev/null +++ b/structures_3d/TZNXEWGKCWPLQI-UHFFFAOYSA-O.sdf @@ -0,0 +1,73 @@ + + RDKit 3D + + 32 35 0 0 0 0 0 0 0 0999 V2000 + -3.8691 -0.9193 0.9128 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4720 -0.4072 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1782 0.3534 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2498 1.7517 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0955 2.5126 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1585 1.9002 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2573 0.4937 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9109 -0.2964 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7384 -1.6928 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5263 -2.2868 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6730 -1.5118 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5424 -0.1121 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7024 0.6805 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5729 2.0670 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3162 2.6696 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9622 0.0669 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0831 -1.3150 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9456 -2.1000 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9890 -0.1419 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1360 -1.5261 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7460 -1.4503 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4167 -1.2594 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2927 0.2310 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2050 2.2753 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1812 3.5952 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5745 -2.3646 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6116 -3.3662 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4527 2.6943 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2562 3.7523 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8635 0.6624 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0660 -1.7793 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0653 -3.1768 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 8 3 2 0 + 18 11 2 0 + 15 6 2 0 + 12 7 2 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 2 23 1 0 + 4 24 1 0 + 5 25 1 0 + 9 26 1 0 + 10 27 1 0 + 14 28 1 0 + 15 29 1 0 + 16 30 1 0 + 17 31 1 0 + 18 32 1 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/TZNXEWGKCWPLQI-UHFFFAOYSA-O.xyz b/structures_3d/TZNXEWGKCWPLQI-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4ed74534511022780869ccc2320a0eaac56000a5 --- /dev/null +++ b/structures_3d/TZNXEWGKCWPLQI-UHFFFAOYSA-O.xyz @@ -0,0 +1,34 @@ +32 + +N -3.869121 -0.919311 0.912848 +C -3.471961 -0.407177 -0.418645 +C -2.178238 0.353442 -0.332966 +C -2.249824 1.751662 -0.203976 +C -1.095534 2.512639 -0.047017 +C 0.158475 1.900208 -0.003618 +C 0.257308 0.493653 -0.132931 +C -0.910901 -0.296361 -0.306410 +C -0.738417 -1.692782 -0.442435 +C 0.526313 -2.286811 -0.395896 +C 1.673033 -1.511846 -0.215143 +C 1.542399 -0.112146 -0.085204 +C 2.702356 0.680465 0.090598 +C 2.572934 2.067046 0.214238 +C 1.316193 2.669565 0.166443 +C 3.962248 0.066878 0.135970 +C 4.083077 -1.314983 0.007967 +C 2.945644 -2.099994 -0.167468 +H -3.989046 -0.141922 1.574122 +H -3.136005 -1.526097 1.301399 +H -4.745995 -1.450346 0.875024 +H -3.416719 -1.259361 -1.101942 +H -4.292720 0.230956 -0.764101 +H -3.204990 2.275293 -0.229210 +H -1.181239 3.595158 0.043174 +H -1.574507 -2.364593 -0.612213 +H 0.611580 -3.366195 -0.514126 +H 3.452713 2.694317 0.346642 +H 1.256187 3.752278 0.263346 +H 4.863528 0.662429 0.269148 +H 5.065964 -1.779312 0.041882 +H 3.065265 -3.176753 -0.269500 diff --git a/structures_3d/TZQKBVRYFWPVEQ-UHFFFAOYSA-N.pdb b/structures_3d/TZQKBVRYFWPVEQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e01ff6f92a9ef5595fe7084eba8e58329559f740 --- /dev/null +++ b/structures_3d/TZQKBVRYFWPVEQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 N1 UNL 1 -3.534 0.395 0.159 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 -2.475 0.327 -0.873 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.170 -0.192 -0.323 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.064 -1.534 0.070 1.00 0.00 C +HETATM 5 C4 UNL 1 0.128 -2.025 0.603 1.00 0.00 C +HETATM 6 C5 UNL 1 1.236 -1.189 0.741 1.00 0.00 C +HETATM 7 C6 UNL 1 1.172 0.152 0.335 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.041 0.643 -0.191 1.00 0.00 C +HETATM 9 C8 UNL 1 2.389 1.033 0.467 1.00 0.00 C +HETATM 10 N2 UNL 1 3.468 0.650 -0.470 1.00 0.00 N1+ +HETATM 11 H1 UNL 1 -3.261 0.998 0.945 1.00 0.00 H +HETATM 12 H2 UNL 1 -4.411 0.767 -0.228 1.00 0.00 H +HETATM 13 H3 UNL 1 -3.744 -0.533 0.547 1.00 0.00 H +HETATM 14 H4 UNL 1 -2.844 -0.323 -1.673 1.00 0.00 H +HETATM 15 H5 UNL 1 -2.366 1.340 -1.274 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.899 -2.226 -0.037 1.00 0.00 H +HETATM 17 H7 UNL 1 0.194 -3.068 0.914 1.00 0.00 H +HETATM 18 H8 UNL 1 2.141 -1.608 1.179 1.00 0.00 H +HETATM 19 H9 UNL 1 -0.106 1.687 -0.502 1.00 0.00 H +HETATM 20 H10 UNL 1 2.150 2.080 0.255 1.00 0.00 H +HETATM 21 H11 UNL 1 2.803 0.973 1.479 1.00 0.00 H +HETATM 22 H12 UNL 1 4.283 1.271 -0.379 1.00 0.00 H +HETATM 23 H13 UNL 1 3.154 0.690 -1.448 1.00 0.00 H +HETATM 24 H14 UNL 1 3.797 -0.308 -0.296 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 14 15 +CONECT 3 4 8 8 +CONECT 4 5 5 16 +CONECT 5 6 17 +CONECT 6 7 7 18 +CONECT 7 8 9 +CONECT 8 19 +CONECT 9 10 20 21 +CONECT 10 22 23 24 +END diff --git a/structures_3d/TZQKBVRYFWPVEQ-UHFFFAOYSA-N.sdf b/structures_3d/TZQKBVRYFWPVEQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..eaa433f1150f924ff991d828d2524e3bd1240725 --- /dev/null +++ b/structures_3d/TZQKBVRYFWPVEQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -3.5335 0.3953 0.1593 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4750 0.3273 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1699 -0.1920 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0637 -1.5340 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1278 -2.0245 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2356 -1.1892 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1724 0.1519 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0406 0.6425 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3891 1.0335 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4675 0.6497 -0.4705 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2605 0.9978 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4113 0.7670 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7438 -0.5332 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8441 -0.3225 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3657 1.3400 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8993 -2.2256 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1937 -3.0680 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1414 -1.6084 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1065 1.6865 -0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1497 2.0804 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8030 0.9730 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2827 1.2707 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1540 0.6900 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7969 -0.3082 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 8 3 2 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 4 16 1 0 + 5 17 1 0 + 6 18 1 0 + 8 19 1 0 + 9 20 1 0 + 9 21 1 0 + 10 22 1 0 + 10 23 1 0 + 10 24 1 0 +M CHG 2 1 1 10 1 +M END diff --git a/structures_3d/TZQKBVRYFWPVEQ-UHFFFAOYSA-N.xyz b/structures_3d/TZQKBVRYFWPVEQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6757a06c57805c75408a14328c3919a635fc487a --- /dev/null +++ b/structures_3d/TZQKBVRYFWPVEQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +N -3.533507 0.395270 0.159252 +C -2.475010 0.327281 -0.872565 +C -1.169904 -0.191980 -0.323015 +C -1.063669 -1.533956 0.070458 +C 0.127823 -2.024538 0.603007 +C 1.235597 -1.189175 0.740621 +C 1.172431 0.151885 0.334947 +C -0.040570 0.642531 -0.191383 +C 2.389092 1.033460 0.467261 +N 3.467538 0.649709 -0.470485 +H -3.260530 0.997840 0.945214 +H -4.411320 0.766985 -0.227660 +H -3.743815 -0.533167 0.546902 +H -2.844050 -0.322505 -1.673008 +H -2.365694 1.340004 -1.273703 +H -1.899338 -2.225643 -0.036914 +H 0.193706 -3.068013 0.913809 +H 2.141405 -1.608393 1.178879 +H -0.106486 1.686543 -0.502343 +H 2.149739 2.080398 0.254903 +H 2.802962 0.972964 1.479274 +H 4.282673 1.270725 -0.379255 +H 3.153987 0.689999 -1.447933 +H 3.796942 -0.308223 -0.296263 diff --git a/structures_3d/UAGAQPUIDMGOLD-UHFFFAOYSA-N.pdb b/structures_3d/UAGAQPUIDMGOLD-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e4e3afcb3c1d84c7569c032697c7abe8117f52c --- /dev/null +++ b/structures_3d/UAGAQPUIDMGOLD-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 N1 UNL 1 -3.537 0.329 0.097 1.00 0.00 N +HETATM 2 C1 UNL 1 -2.939 -0.878 0.032 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.565 -1.057 -0.006 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.732 0.068 0.020 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.341 1.327 0.086 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.724 1.405 0.123 1.00 0.00 C +HETATM 7 C6 UNL 1 0.732 -0.068 -0.020 1.00 0.00 C +HETATM 8 C7 UNL 1 1.496 0.601 -0.984 1.00 0.00 C +HETATM 9 C8 UNL 1 2.873 0.440 -0.983 1.00 0.00 C +HETATM 10 N2 UNL 1 3.537 -0.329 -0.097 1.00 0.00 N +HETATM 11 C9 UNL 1 2.791 -0.967 0.828 1.00 0.00 C +HETATM 12 C10 UNL 1 1.410 -0.871 0.904 1.00 0.00 C +HETATM 13 H1 UNL 1 -3.614 -1.728 0.008 1.00 0.00 H +HETATM 14 H2 UNL 1 -1.157 -2.060 -0.069 1.00 0.00 H +HETATM 15 H3 UNL 1 -0.751 2.238 0.121 1.00 0.00 H +HETATM 16 H4 UNL 1 -3.229 2.365 0.180 1.00 0.00 H +HETATM 17 H5 UNL 1 1.030 1.230 -1.736 1.00 0.00 H +HETATM 18 H6 UNL 1 3.494 0.941 -1.720 1.00 0.00 H +HETATM 19 H7 UNL 1 3.349 -1.577 1.532 1.00 0.00 H +HETATM 20 H8 UNL 1 0.878 -1.407 1.684 1.00 0.00 H +CONECT 1 2 2 6 +CONECT 2 3 13 +CONECT 3 4 4 14 +CONECT 4 5 7 +CONECT 5 6 6 15 +CONECT 6 16 +CONECT 7 8 8 12 +CONECT 8 9 17 +CONECT 9 10 10 18 +CONECT 10 11 +CONECT 11 12 12 19 +CONECT 12 20 +END diff --git a/structures_3d/UAGAQPUIDMGOLD-UHFFFAOYSA-N.sdf b/structures_3d/UAGAQPUIDMGOLD-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..466274a5c151404e55da0761cd6a852c88974ef9 --- /dev/null +++ b/structures_3d/UAGAQPUIDMGOLD-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -3.5374 0.3292 0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9393 -0.8777 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5650 -1.0565 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7318 0.0681 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3407 1.3270 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7244 1.4048 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7318 -0.0681 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4955 0.6010 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8726 0.4400 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5374 -0.3292 -0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7911 -0.9671 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4102 -0.8714 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6145 -1.7284 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1567 -2.0601 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7515 2.2377 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2288 2.3652 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0300 1.2295 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4943 0.9406 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3490 -1.5775 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8782 -1.4071 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 6 1 1 0 + 12 7 1 0 + 2 13 1 0 + 3 14 1 0 + 5 15 1 0 + 6 16 1 0 + 8 17 1 0 + 9 18 1 0 + 11 19 1 0 + 12 20 1 0 +M END diff --git a/structures_3d/UAGAQPUIDMGOLD-UHFFFAOYSA-N.xyz b/structures_3d/UAGAQPUIDMGOLD-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b4be23ec1cf7d995b1ea90440a34fcafcefa46e1 --- /dev/null +++ b/structures_3d/UAGAQPUIDMGOLD-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +N -3.537423 0.329213 0.096818 +C -2.939309 -0.877677 0.031658 +C -1.564998 -1.056541 -0.006193 +C -0.731815 0.068106 0.020027 +C -1.340660 1.326956 0.085716 +C -2.724381 1.404771 0.123353 +C 0.731815 -0.068108 -0.020031 +C 1.495508 0.600989 -0.983771 +C 2.872552 0.440045 -0.982681 +N 3.537424 -0.329210 -0.096814 +C 2.791138 -0.967138 0.827673 +C 1.410150 -0.871407 0.904243 +H -3.614486 -1.728356 0.007620 +H -1.156682 -2.060138 -0.068870 +H -0.751498 2.237722 0.121091 +H -3.228803 2.365231 0.179678 +H 1.029978 1.229517 -1.736162 +H 3.494317 0.940581 -1.719545 +H 3.348972 -1.577451 1.532255 +H 0.878202 -1.407105 1.683934 diff --git a/structures_3d/UAPHXTPTFJJFFU-UHFFFAOYSA-N.pdb b/structures_3d/UAPHXTPTFJJFFU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cdc1454330a104fcf31cae12fdaced0ec8299928 --- /dev/null +++ b/structures_3d/UAPHXTPTFJJFFU-UHFFFAOYSA-N.pdb @@ -0,0 +1,153 @@ +HETATM 1 C1 UNL 1 -3.834 -6.589 1.789 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.111 -6.115 1.054 1.00 0.00 C +HETATM 3 C3 UNL 1 -5.131 -6.671 -0.386 1.00 0.00 C +HETATM 4 C4 UNL 1 -6.316 -6.736 1.799 1.00 0.00 C +HETATM 5 C5 UNL 1 -5.147 -4.578 0.987 1.00 0.00 C +HETATM 6 C6 UNL 1 -4.057 -3.861 0.457 1.00 0.00 C +HETATM 7 C7 UNL 1 -4.066 -2.456 0.362 1.00 0.00 C +HETATM 8 C8 UNL 1 -5.187 -1.730 0.799 1.00 0.00 C +HETATM 9 C9 UNL 1 -6.281 -2.432 1.307 1.00 0.00 C +HETATM 10 C10 UNL 1 -6.260 -3.833 1.401 1.00 0.00 C +HETATM 11 N1 UNL 1 -5.172 -0.316 0.783 1.00 0.00 N +HETATM 12 C11 UNL 1 -6.285 0.493 0.634 1.00 0.00 C +HETATM 13 O1 UNL 1 -7.387 0.101 0.268 1.00 0.00 O +HETATM 14 N2 UNL 1 -5.964 1.801 0.939 1.00 0.00 N +HETATM 15 C12 UNL 1 -6.738 2.940 0.639 1.00 0.00 C +HETATM 16 C13 UNL 1 -7.685 2.960 -0.387 1.00 0.00 C +HETATM 17 C14 UNL 1 -8.386 4.136 -0.673 1.00 0.00 C +HETATM 18 C15 UNL 1 -8.160 5.291 0.072 1.00 0.00 C +HETATM 19 C16 UNL 1 -7.205 5.286 1.089 1.00 0.00 C +HETATM 20 C17 UNL 1 -6.492 4.112 1.363 1.00 0.00 C +HETATM 21 O2 UNL 1 -8.865 6.397 -0.311 1.00 0.00 O +HETATM 22 C18 UNL 1 -9.375 7.166 0.783 1.00 0.00 C +HETATM 23 C19 UNL 1 -2.957 -1.823 -0.293 1.00 0.00 C +HETATM 24 C20 UNL 1 -2.099 -1.317 -0.967 1.00 0.00 C +HETATM 25 C21 UNL 1 -1.163 -0.739 -1.882 1.00 0.00 C +HETATM 26 C22 UNL 1 -0.003 -0.113 -1.423 1.00 0.00 C +HETATM 27 C23 UNL 1 0.889 0.452 -2.340 1.00 0.00 C +HETATM 28 C24 UNL 1 0.619 0.393 -3.710 1.00 0.00 C +HETATM 29 C25 UNL 1 -0.544 -0.231 -4.159 1.00 0.00 C +HETATM 30 C26 UNL 1 -1.438 -0.794 -3.250 1.00 0.00 C +HETATM 31 CL1 UNL 1 -0.888 -0.305 -5.845 1.00 0.00 CL +HETATM 32 C27 UNL 1 2.076 1.106 -1.877 1.00 0.00 C +HETATM 33 C28 UNL 1 3.052 1.680 -1.479 1.00 0.00 C +HETATM 34 C29 UNL 1 4.185 2.399 -0.960 1.00 0.00 C +HETATM 35 C30 UNL 1 5.283 1.742 -0.377 1.00 0.00 C +HETATM 36 C31 UNL 1 6.308 2.521 0.163 1.00 0.00 C +HETATM 37 C32 UNL 1 6.252 3.917 0.105 1.00 0.00 C +HETATM 38 C33 UNL 1 5.185 4.595 -0.507 1.00 0.00 C +HETATM 39 C34 UNL 1 4.143 3.805 -1.020 1.00 0.00 C +HETATM 40 C35 UNL 1 5.160 6.134 -0.558 1.00 0.00 C +HETATM 41 C36 UNL 1 4.770 6.652 0.839 1.00 0.00 C +HETATM 42 C37 UNL 1 4.150 6.710 -1.583 1.00 0.00 C +HETATM 43 C38 UNL 1 6.546 6.709 -0.948 1.00 0.00 C +HETATM 44 N3 UNL 1 5.354 0.327 -0.421 1.00 0.00 N +HETATM 45 C39 UNL 1 6.186 -0.484 0.338 1.00 0.00 C +HETATM 46 O3 UNL 1 6.801 -0.119 1.329 1.00 0.00 O +HETATM 47 N4 UNL 1 6.204 -1.763 -0.193 1.00 0.00 N +HETATM 48 C40 UNL 1 6.840 -2.908 0.329 1.00 0.00 C +HETATM 49 C41 UNL 1 6.873 -4.047 -0.487 1.00 0.00 C +HETATM 50 C42 UNL 1 7.473 -5.228 -0.043 1.00 0.00 C +HETATM 51 C43 UNL 1 8.060 -5.275 1.220 1.00 0.00 C +HETATM 52 C44 UNL 1 8.011 -4.158 2.050 1.00 0.00 C +HETATM 53 C45 UNL 1 7.412 -2.974 1.602 1.00 0.00 C +HETATM 54 O4 UNL 1 8.617 -6.415 1.730 1.00 0.00 O +HETATM 55 C46 UNL 1 9.696 -6.898 0.927 1.00 0.00 C +HETATM 56 H1 UNL 1 -3.835 -7.679 1.913 1.00 0.00 H +HETATM 57 H2 UNL 1 -2.918 -6.330 1.244 1.00 0.00 H +HETATM 58 H3 UNL 1 -3.768 -6.146 2.791 1.00 0.00 H +HETATM 59 H4 UNL 1 -4.253 -6.355 -0.961 1.00 0.00 H +HETATM 60 H5 UNL 1 -5.147 -7.765 -0.384 1.00 0.00 H +HETATM 61 H6 UNL 1 -6.017 -6.326 -0.931 1.00 0.00 H +HETATM 62 H7 UNL 1 -7.263 -6.507 1.294 1.00 0.00 H +HETATM 63 H8 UNL 1 -6.228 -7.828 1.845 1.00 0.00 H +HETATM 64 H9 UNL 1 -6.389 -6.374 2.832 1.00 0.00 H +HETATM 65 H10 UNL 1 -3.182 -4.392 0.087 1.00 0.00 H +HETATM 66 H11 UNL 1 -7.170 -1.909 1.656 1.00 0.00 H +HETATM 67 H12 UNL 1 -7.146 -4.317 1.805 1.00 0.00 H +HETATM 68 H13 UNL 1 -4.302 0.130 0.525 1.00 0.00 H +HETATM 69 H14 UNL 1 -5.283 1.895 1.678 1.00 0.00 H +HETATM 70 H15 UNL 1 -7.892 2.083 -0.988 1.00 0.00 H +HETATM 71 H16 UNL 1 -9.109 4.154 -1.484 1.00 0.00 H +HETATM 72 H17 UNL 1 -6.962 6.184 1.650 1.00 0.00 H +HETATM 73 H18 UNL 1 -5.740 4.127 2.148 1.00 0.00 H +HETATM 74 H19 UNL 1 -10.127 7.852 0.378 1.00 0.00 H +HETATM 75 H20 UNL 1 -9.859 6.526 1.534 1.00 0.00 H +HETATM 76 H21 UNL 1 -8.581 7.772 1.240 1.00 0.00 H +HETATM 77 H22 UNL 1 0.202 -0.059 -0.354 1.00 0.00 H +HETATM 78 H23 UNL 1 1.307 0.835 -4.427 1.00 0.00 H +HETATM 79 H24 UNL 1 -2.348 -1.271 -3.605 1.00 0.00 H +HETATM 80 H25 UNL 1 7.186 2.070 0.618 1.00 0.00 H +HETATM 81 H26 UNL 1 7.074 4.468 0.553 1.00 0.00 H +HETATM 82 H27 UNL 1 3.268 4.268 -1.468 1.00 0.00 H +HETATM 83 H28 UNL 1 4.740 7.750 0.867 1.00 0.00 H +HETATM 84 H29 UNL 1 3.778 6.282 1.141 1.00 0.00 H +HETATM 85 H30 UNL 1 5.483 6.327 1.607 1.00 0.00 H +HETATM 86 H31 UNL 1 4.213 7.804 -1.620 1.00 0.00 H +HETATM 87 H32 UNL 1 4.355 6.330 -2.592 1.00 0.00 H +HETATM 88 H33 UNL 1 3.115 6.466 -1.333 1.00 0.00 H +HETATM 89 H34 UNL 1 6.890 6.280 -1.899 1.00 0.00 H +HETATM 90 H35 UNL 1 7.315 6.510 -0.192 1.00 0.00 H +HETATM 91 H36 UNL 1 6.499 7.798 -1.066 1.00 0.00 H +HETATM 92 H37 UNL 1 4.594 -0.142 -0.892 1.00 0.00 H +HETATM 93 H38 UNL 1 5.857 -1.843 -1.134 1.00 0.00 H +HETATM 94 H39 UNL 1 6.426 -4.032 -1.476 1.00 0.00 H +HETATM 95 H40 UNL 1 7.462 -6.104 -0.687 1.00 0.00 H +HETATM 96 H41 UNL 1 8.442 -4.202 3.048 1.00 0.00 H +HETATM 97 H42 UNL 1 7.401 -2.121 2.276 1.00 0.00 H +HETATM 98 H43 UNL 1 9.359 -7.232 -0.057 1.00 0.00 H +HETATM 99 H44 UNL 1 10.132 -7.762 1.432 1.00 0.00 H +HETATM 100 H45 UNL 1 10.467 -6.133 0.828 1.00 0.00 H +CONECT 1 2 56 57 58 +CONECT 2 3 4 5 +CONECT 3 59 60 61 +CONECT 4 62 63 64 +CONECT 5 6 6 10 +CONECT 6 7 65 +CONECT 7 8 8 23 +CONECT 8 9 11 +CONECT 9 10 10 66 +CONECT 10 67 +CONECT 11 12 68 +CONECT 12 13 13 14 +CONECT 14 15 69 +CONECT 15 16 20 20 +CONECT 16 17 17 70 +CONECT 17 18 71 +CONECT 18 19 19 21 +CONECT 19 20 72 +CONECT 20 73 +CONECT 21 22 +CONECT 22 74 75 76 +CONECT 23 24 24 24 +CONECT 24 25 +CONECT 25 26 30 30 +CONECT 26 27 27 77 +CONECT 27 28 32 +CONECT 28 29 29 78 +CONECT 29 30 31 +CONECT 30 79 +CONECT 32 33 33 33 +CONECT 33 34 +CONECT 34 35 35 39 +CONECT 35 36 44 +CONECT 36 37 37 80 +CONECT 37 38 81 +CONECT 38 39 39 40 +CONECT 39 82 +CONECT 40 41 42 43 +CONECT 41 83 84 85 +CONECT 42 86 87 88 +CONECT 43 89 90 91 +CONECT 44 45 92 +CONECT 45 46 46 47 +CONECT 47 48 93 +CONECT 48 49 53 53 +CONECT 49 50 50 94 +CONECT 50 51 95 +CONECT 51 52 52 54 +CONECT 52 53 96 +CONECT 53 97 +CONECT 54 55 +CONECT 55 98 99 100 +END diff --git a/structures_3d/UAPHXTPTFJJFFU-UHFFFAOYSA-N.sdf b/structures_3d/UAPHXTPTFJJFFU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5fa0d1c1b19ed56e955e40a4f51834547d33f64d --- /dev/null +++ b/structures_3d/UAPHXTPTFJJFFU-UHFFFAOYSA-N.sdf @@ -0,0 +1,209 @@ + + RDKit 3D + +100104 0 0 0 0 0 0 0 0999 V2000 + -3.8338 -6.5889 1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1112 -6.1149 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1310 -6.6712 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3157 -6.7357 1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1473 -4.5782 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0574 -3.8607 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0665 -2.4560 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1865 -1.7297 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2810 -2.4321 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2596 -3.8327 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1721 -0.3158 0.7829 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2852 0.4935 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3868 0.1006 0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9637 1.8013 0.9386 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7375 2.9396 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6853 2.9596 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3861 4.1362 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1599 5.2910 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2048 5.2857 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4925 4.1117 1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8651 6.3967 -0.3105 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3752 7.1659 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9569 -1.8234 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0988 -1.3172 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1628 -0.7392 -1.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0028 -0.1128 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8889 0.4520 -2.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6192 0.3928 -3.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5442 -0.2315 -4.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4375 -0.7938 -3.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8876 -0.3054 -5.8445 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0756 1.1057 -1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0522 1.6797 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1849 2.3994 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2831 1.7421 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3080 2.5207 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2522 3.9167 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1853 4.5948 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1433 3.8045 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1600 6.1336 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7700 6.6516 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1502 6.7097 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5458 6.7087 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3539 0.3270 -0.4215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1857 -0.4841 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8013 -0.1186 1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2041 -1.7629 -0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8405 -2.9078 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8732 -4.0473 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4728 -5.2279 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0605 -5.2747 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0113 -4.1582 2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4120 -2.9735 1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6166 -6.4148 1.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6960 -6.8978 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8349 -7.6790 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9183 -6.3297 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7679 -6.1459 2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2528 -6.3547 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1471 -7.7649 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0172 -6.3261 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2633 -6.5070 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2281 -7.8283 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3887 -6.3745 2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1824 -4.3916 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1702 -1.9088 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1455 -4.3170 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3017 0.1304 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2831 1.8952 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8919 2.0827 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1094 4.1540 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9621 6.1844 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7397 4.1274 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1267 7.8515 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8585 6.5265 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5806 7.7720 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2023 -0.0591 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3070 0.8354 -4.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3475 -1.2707 -3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1859 2.0703 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0742 4.4677 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2678 4.2675 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7403 7.7504 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7777 6.2819 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4834 6.3274 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2127 7.8041 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3553 6.3296 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1145 6.4663 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8902 6.2803 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3148 6.5100 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4993 7.7984 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5944 -0.1423 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8567 -1.8430 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4255 -4.0315 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4624 -6.1036 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4422 -4.2015 3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4011 -2.1209 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3594 -7.2316 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1315 -7.7622 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4672 -6.1332 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 7 23 1 0 + 23 24 3 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 29 31 1 0 + 27 32 1 0 + 32 33 3 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 2 0 + 38 40 1 0 + 40 41 1 0 + 40 42 1 0 + 40 43 1 0 + 35 44 1 0 + 44 45 1 0 + 45 46 2 0 + 45 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 2 0 + 50 51 1 0 + 51 52 2 0 + 52 53 1 0 + 51 54 1 0 + 54 55 1 0 + 10 5 1 0 + 20 15 2 0 + 30 25 2 0 + 39 34 1 0 + 53 48 2 0 + 1 56 1 0 + 1 57 1 0 + 1 58 1 0 + 3 59 1 0 + 3 60 1 0 + 3 61 1 0 + 4 62 1 0 + 4 63 1 0 + 4 64 1 0 + 6 65 1 0 + 9 66 1 0 + 10 67 1 0 + 11 68 1 0 + 14 69 1 0 + 16 70 1 0 + 17 71 1 0 + 19 72 1 0 + 20 73 1 0 + 22 74 1 0 + 22 75 1 0 + 22 76 1 0 + 26 77 1 0 + 28 78 1 0 + 30 79 1 0 + 36 80 1 0 + 37 81 1 0 + 39 82 1 0 + 41 83 1 0 + 41 84 1 0 + 41 85 1 0 + 42 86 1 0 + 42 87 1 0 + 42 88 1 0 + 43 89 1 0 + 43 90 1 0 + 43 91 1 0 + 44 92 1 0 + 47 93 1 0 + 49 94 1 0 + 50 95 1 0 + 52 96 1 0 + 53 97 1 0 + 55 98 1 0 + 55 99 1 0 + 55100 1 0 +M END diff --git a/structures_3d/UAPHXTPTFJJFFU-UHFFFAOYSA-N.xyz b/structures_3d/UAPHXTPTFJJFFU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..38b9e07196ab98f73d581566afdd46a501261017 --- /dev/null +++ b/structures_3d/UAPHXTPTFJJFFU-UHFFFAOYSA-N.xyz @@ -0,0 +1,102 @@ +100 + +C -3.833835 -6.588886 1.789183 +C -5.111220 -6.114859 1.053949 +C -5.130952 -6.671221 -0.385767 +C -6.315743 -6.735686 1.798615 +C -5.147292 -4.578223 0.986819 +C -4.057366 -3.860698 0.456523 +C -4.066465 -2.456041 0.362088 +C -5.186528 -1.729725 0.799264 +C -6.280976 -2.432117 1.307320 +C -6.259620 -3.832663 1.400595 +N -5.172055 -0.315776 0.782885 +C -6.285245 0.493472 0.634240 +O -7.386780 0.100577 0.267845 +N -5.963660 1.801309 0.938570 +C -6.737500 2.939619 0.638823 +C -7.685293 2.959572 -0.387105 +C -8.386105 4.136199 -0.672804 +C -8.159879 5.291041 0.071558 +C -7.204806 5.285700 1.088843 +C -6.492498 4.111677 1.362916 +O -8.865128 6.396693 -0.310527 +C -9.375208 7.165927 0.782579 +C -2.956900 -1.823450 -0.293407 +C -2.098752 -1.317249 -0.966676 +C -1.162836 -0.739229 -1.881705 +C -0.002810 -0.112789 -1.422519 +C 0.888876 0.451977 -2.339930 +C 0.619156 0.392777 -3.710047 +C -0.544237 -0.231486 -4.159223 +C -1.437539 -0.793849 -3.249694 +Cl -0.887649 -0.305399 -5.844511 +C 2.075567 1.105703 -1.877429 +C 3.052175 1.679670 -1.479385 +C 4.184946 2.399434 -0.959936 +C 5.283067 1.742057 -0.377100 +C 6.308025 2.520669 0.162529 +C 6.252216 3.916688 0.105001 +C 5.185335 4.594848 -0.506503 +C 4.143323 3.804535 -1.019600 +C 5.159980 6.133553 -0.557748 +C 4.770003 6.651555 0.839463 +C 4.150204 6.709654 -1.583210 +C 6.545774 6.708734 -0.948224 +N 5.353948 0.327043 -0.421469 +C 6.185699 -0.484102 0.338119 +O 6.801267 -0.118582 1.328862 +N 6.204133 -1.762890 -0.193240 +C 6.840457 -2.907824 0.329412 +C 6.873232 -4.047304 -0.487246 +C 7.472781 -5.227913 -0.043149 +C 8.060450 -5.274744 1.219616 +C 8.011274 -4.158160 2.050435 +C 7.411967 -2.973543 1.602062 +O 8.616625 -6.414766 1.729879 +C 9.696026 -6.897828 0.926911 +H -3.834853 -7.679002 1.912644 +H -2.918306 -6.329717 1.244255 +H -3.767888 -6.145879 2.791208 +H -4.252833 -6.354654 -0.961411 +H -5.147053 -7.764911 -0.384480 +H -6.017204 -6.326063 -0.930881 +H -7.263255 -6.507005 1.293579 +H -6.228103 -7.828348 1.844646 +H -6.388737 -6.374467 2.831727 +H -3.182414 -4.391628 0.087162 +H -7.170196 -1.908758 1.656355 +H -7.145509 -4.316995 1.804871 +H -4.301733 0.130413 0.524515 +H -5.283132 1.895231 1.678228 +H -7.891890 2.082676 -0.988457 +H -9.109442 4.153970 -1.483721 +H -6.962122 6.184402 1.649937 +H -5.739687 4.127441 2.147796 +H -10.126685 7.851541 0.378465 +H -9.858513 6.526483 1.533785 +H -8.580649 7.772024 1.239993 +H 0.202307 -0.059074 -0.353534 +H 1.307023 0.835361 -4.426584 +H -2.347533 -1.270701 -3.605124 +H 7.185944 2.070258 0.618046 +H 7.074174 4.467686 0.553096 +H 3.267832 4.267545 -1.467762 +H 4.740338 7.750371 0.866579 +H 3.777686 6.281862 1.141043 +H 5.483430 6.327391 1.607389 +H 4.212718 7.804118 -1.620126 +H 4.355313 6.329596 -2.592100 +H 3.114543 6.466268 -1.332869 +H 6.890211 6.280313 -1.899012 +H 7.314782 6.510016 -0.192393 +H 6.499273 7.798356 -1.065946 +H 4.594402 -0.142290 -0.891647 +H 5.856704 -1.842971 -1.133643 +H 6.425509 -4.031511 -1.476128 +H 7.462426 -6.103630 -0.687185 +H 8.442239 -4.201542 3.047553 +H 7.401058 -2.120933 2.276497 +H 9.359437 -7.231598 -0.056580 +H 10.131547 -7.762165 1.431610 +H 10.467208 -6.133160 0.827519 diff --git a/structures_3d/UBCHPRBFMUDMNC-UHFFFAOYSA-N.pdb b/structures_3d/UBCHPRBFMUDMNC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..84154326309d7f1eba69a71c74fed0fa8df1ad62 --- /dev/null +++ b/structures_3d/UBCHPRBFMUDMNC-UHFFFAOYSA-N.pdb @@ -0,0 +1,48 @@ +HETATM 1 C1 UNL 1 -2.921 1.164 -0.128 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.197 -0.102 0.343 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.641 -0.076 0.165 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.197 0.066 -1.318 1.00 0.00 C +HETATM 5 C5 UNL 1 1.339 0.075 -1.436 1.00 0.00 C +HETATM 6 C6 UNL 1 1.901 -1.239 -0.871 1.00 0.00 C +HETATM 7 C7 UNL 1 1.511 -1.384 0.608 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.022 -1.392 0.727 1.00 0.00 C +HETATM 9 C9 UNL 1 2.075 -0.198 1.403 1.00 0.00 C +HETATM 10 C10 UNL 1 1.513 1.118 0.847 1.00 0.00 C +HETATM 11 C11 UNL 1 1.906 1.255 -0.632 1.00 0.00 C +HETATM 12 C12 UNL 1 -0.021 1.109 0.962 1.00 0.00 C +HETATM 13 N1 UNL 1 -2.808 -1.255 -0.333 1.00 0.00 N +HETATM 14 H1 UNL 1 -4.001 1.079 0.044 1.00 0.00 H +HETATM 15 H2 UNL 1 -2.588 2.047 0.424 1.00 0.00 H +HETATM 16 H3 UNL 1 -2.775 1.350 -1.197 1.00 0.00 H +HETATM 17 H4 UNL 1 -2.408 -0.217 1.414 1.00 0.00 H +HETATM 18 H5 UNL 1 -0.594 -0.759 -1.922 1.00 0.00 H +HETATM 19 H6 UNL 1 -0.591 0.993 -1.750 1.00 0.00 H +HETATM 20 H7 UNL 1 1.625 0.175 -2.489 1.00 0.00 H +HETATM 21 H8 UNL 1 1.516 -2.090 -1.446 1.00 0.00 H +HETATM 22 H9 UNL 1 2.993 -1.254 -0.974 1.00 0.00 H +HETATM 23 H10 UNL 1 1.917 -2.321 1.006 1.00 0.00 H +HETATM 24 H11 UNL 1 -0.306 -1.520 1.780 1.00 0.00 H +HETATM 25 H12 UNL 1 -0.411 -2.264 0.187 1.00 0.00 H +HETATM 26 H13 UNL 1 1.814 -0.299 2.464 1.00 0.00 H +HETATM 27 H14 UNL 1 3.170 -0.193 1.344 1.00 0.00 H +HETATM 28 H15 UNL 1 1.920 1.962 1.416 1.00 0.00 H +HETATM 29 H16 UNL 1 2.998 1.284 -0.729 1.00 0.00 H +HETATM 30 H17 UNL 1 1.525 2.201 -1.036 1.00 0.00 H +HETATM 31 H18 UNL 1 -0.399 2.067 0.589 1.00 0.00 H +HETATM 32 H19 UNL 1 -0.310 1.043 2.019 1.00 0.00 H +HETATM 33 H20 UNL 1 -3.808 -1.276 -0.136 1.00 0.00 H +HETATM 34 H21 UNL 1 -2.726 -1.147 -1.343 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 13 17 +CONECT 3 4 8 12 +CONECT 4 5 18 19 +CONECT 5 6 11 20 +CONECT 6 7 21 22 +CONECT 7 8 9 23 +CONECT 8 24 25 +CONECT 9 10 26 27 +CONECT 10 11 12 28 +CONECT 11 29 30 +CONECT 12 31 32 +CONECT 13 33 34 +END diff --git a/structures_3d/UBCHPRBFMUDMNC-UHFFFAOYSA-N.sdf b/structures_3d/UBCHPRBFMUDMNC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..830769fafee8eed68773c101983f9a8d6dda6d96 --- /dev/null +++ b/structures_3d/UBCHPRBFMUDMNC-UHFFFAOYSA-N.sdf @@ -0,0 +1,75 @@ + + RDKit 3D + + 34 36 0 0 0 0 0 0 0 0999 V2000 + -2.9209 1.1640 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1971 -0.1024 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6414 -0.0758 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1974 0.0659 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3386 0.0745 -1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9010 -1.2391 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5113 -1.3837 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0216 -1.3919 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0748 -0.1981 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5134 1.1178 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9056 1.2548 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0208 1.1087 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8078 -1.2547 -0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0006 1.0786 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5876 2.0469 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7746 1.3500 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4076 -0.2174 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5943 -0.7589 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5910 0.9934 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6250 0.1750 -2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5162 -2.0902 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9931 -1.2538 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9168 -2.3207 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3057 -1.5204 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4113 -2.2640 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8139 -0.2992 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1701 -0.1934 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9203 1.9615 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9978 1.2843 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5250 2.2011 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3995 2.0673 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3097 1.0430 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8080 -1.2758 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7262 -1.1473 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 1 0 + 2 13 1 0 + 8 3 1 0 + 12 3 1 0 + 11 5 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 9 26 1 0 + 9 27 1 0 + 10 28 1 0 + 11 29 1 0 + 11 30 1 0 + 12 31 1 0 + 12 32 1 0 + 13 33 1 0 + 13 34 1 0 +M END diff --git a/structures_3d/UBCHPRBFMUDMNC-UHFFFAOYSA-N.xyz b/structures_3d/UBCHPRBFMUDMNC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f3deb68ac573c9d09d9067d1a6b3ce1a9b7fec33 --- /dev/null +++ b/structures_3d/UBCHPRBFMUDMNC-UHFFFAOYSA-N.xyz @@ -0,0 +1,36 @@ +34 + +C -2.920898 1.163984 -0.128095 +C -2.197111 -0.102361 0.342723 +C -0.641381 -0.075776 0.165032 +C -0.197365 0.065896 -1.317968 +C 1.338647 0.074500 -1.436250 +C 1.901048 -1.239055 -0.871439 +C 1.511322 -1.383741 0.607619 +C -0.021591 -1.391884 0.727045 +C 2.074813 -0.198114 1.403438 +C 1.513419 1.117758 0.846967 +C 1.905567 1.254826 -0.632389 +C -0.020794 1.108696 0.962208 +N -2.807832 -1.254745 -0.333049 +H -4.000615 1.078557 0.044112 +H -2.587623 2.046884 0.424435 +H -2.774610 1.350045 -1.196735 +H -2.407576 -0.217350 1.413991 +H -0.594333 -0.758901 -1.921811 +H -0.590951 0.993430 -1.750196 +H 1.625019 0.174977 -2.489240 +H 1.516165 -2.090186 -1.446489 +H 2.993107 -1.253796 -0.974010 +H 1.916835 -2.320678 1.005761 +H -0.305749 -1.520398 1.779637 +H -0.411311 -2.264036 0.187399 +H 1.813855 -0.299194 2.464047 +H 3.170142 -0.193433 1.344250 +H 1.920284 1.961542 1.415591 +H 2.997842 1.284291 -0.729323 +H 1.524977 2.201124 -1.036022 +H -0.399495 2.067293 0.589048 +H -0.309676 1.042982 2.019037 +H -3.807970 -1.275834 -0.136141 +H -2.726161 -1.147300 -1.343181 diff --git a/structures_3d/UBLYEVLMRSPMOG-UHFFFAOYSA-O.pdb b/structures_3d/UBLYEVLMRSPMOG-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..765aa3c324ff5d242d92d2674dae96ce18e9dc3f --- /dev/null +++ b/structures_3d/UBLYEVLMRSPMOG-UHFFFAOYSA-O.pdb @@ -0,0 +1,29 @@ +HETATM 1 N1 UNL 1 2.607 -0.304 0.065 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 1.536 -0.061 -0.931 1.00 0.00 C +HETATM 3 C2 UNL 1 0.254 0.356 -0.226 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.885 0.629 -1.206 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.127 0.630 -0.324 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.814 -0.314 0.837 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.350 -0.719 0.678 1.00 0.00 C +HETATM 8 H1 UNL 1 2.782 0.527 0.645 1.00 0.00 H +HETATM 9 H2 UNL 1 3.493 -0.545 -0.399 1.00 0.00 H +HETATM 10 H3 UNL 1 2.374 -1.082 0.696 1.00 0.00 H +HETATM 11 H4 UNL 1 1.418 -0.988 -1.501 1.00 0.00 H +HETATM 12 H5 UNL 1 1.900 0.727 -1.598 1.00 0.00 H +HETATM 13 H6 UNL 1 0.437 1.262 0.368 1.00 0.00 H +HETATM 14 H7 UNL 1 -0.959 -0.171 -1.953 1.00 0.00 H +HETATM 15 H8 UNL 1 -0.760 1.577 -1.738 1.00 0.00 H +HETATM 16 H9 UNL 1 -3.018 0.318 -0.878 1.00 0.00 H +HETATM 17 H10 UNL 1 -2.315 1.639 0.061 1.00 0.00 H +HETATM 18 H11 UNL 1 -2.465 -1.194 0.828 1.00 0.00 H +HETATM 19 H12 UNL 1 -1.973 0.201 1.791 1.00 0.00 H +HETATM 20 H13 UNL 1 0.157 -0.785 1.646 1.00 0.00 H +HETATM 21 H14 UNL 1 -0.292 -1.705 0.202 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 11 12 +CONECT 3 4 7 13 +CONECT 4 5 14 15 +CONECT 5 6 16 17 +CONECT 6 7 18 19 +CONECT 7 20 21 +END diff --git a/structures_3d/UBLYEVLMRSPMOG-UHFFFAOYSA-O.sdf b/structures_3d/UBLYEVLMRSPMOG-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..206de7ff3d2fa47ec6e9f5f1d4909531656ef404 --- /dev/null +++ b/structures_3d/UBLYEVLMRSPMOG-UHFFFAOYSA-O.sdf @@ -0,0 +1,48 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 2.6071 -0.3040 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5358 -0.0607 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2536 0.3561 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8850 0.6289 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1270 0.6297 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8140 -0.3137 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3501 -0.7187 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7820 0.5274 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4932 -0.5451 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3738 -1.0815 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4178 -0.9878 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8997 0.7274 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4375 1.2620 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9588 -0.1714 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7599 1.5771 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0179 0.3183 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3148 1.6388 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4655 -1.1937 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9728 0.2011 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1570 -0.7850 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2917 -1.7052 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 3 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/UBLYEVLMRSPMOG-UHFFFAOYSA-O.xyz b/structures_3d/UBLYEVLMRSPMOG-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..eaaddec147d6f588be36f797152af382cd94fa63 --- /dev/null +++ b/structures_3d/UBLYEVLMRSPMOG-UHFFFAOYSA-O.xyz @@ -0,0 +1,23 @@ +21 + +N 2.607073 -0.304028 0.064621 +C 1.535839 -0.060673 -0.931430 +C 0.253598 0.356075 -0.225915 +C -0.885045 0.628930 -1.205951 +C -2.127039 0.629704 -0.324333 +C -1.813995 -0.313650 0.836820 +C -0.350136 -0.718719 0.678114 +H 2.781960 0.527419 0.644611 +H 3.493247 -0.545104 -0.398724 +H 2.373791 -1.081523 0.696262 +H 1.417797 -0.987776 -1.500945 +H 1.899669 0.727396 -1.597777 +H 0.437466 1.262013 0.368292 +H -0.958816 -0.171388 -1.952666 +H -0.759863 1.577052 -1.737951 +H -3.017906 0.318283 -0.878492 +H -2.314763 1.638791 0.061153 +H -2.465469 -1.193726 0.827863 +H -1.972751 0.201133 1.791102 +H 0.157008 -0.785008 1.645765 +H -0.291663 -1.705200 0.201771 diff --git a/structures_3d/UCHTUIZTHQZPTE-UHFFFAOYSA-N.pdb b/structures_3d/UCHTUIZTHQZPTE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fea174ec3f4a71b5c599e78b9e2402d7cfb9f5d5 --- /dev/null +++ b/structures_3d/UCHTUIZTHQZPTE-UHFFFAOYSA-N.pdb @@ -0,0 +1,47 @@ +HETATM 1 C1 UNL 1 -1.462 2.367 -0.912 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.747 1.294 -0.063 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.650 0.048 0.013 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.020 -1.335 0.258 1.00 0.00 C +HETATM 5 C5 UNL 1 0.348 -1.470 -0.435 1.00 0.00 C +HETATM 6 C6 UNL 1 1.282 -0.278 -0.192 1.00 0.00 C +HETATM 7 C7 UNL 1 0.604 0.986 -0.735 1.00 0.00 C +HETATM 8 N1 UNL 1 2.547 -0.564 -0.878 1.00 0.00 N +HETATM 9 C8 UNL 1 3.635 0.312 -0.469 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.911 -1.584 1.770 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.955 -2.413 -0.330 1.00 0.00 C +HETATM 12 O1 UNL 1 -2.879 0.172 -0.022 1.00 0.00 O +HETATM 13 C11 UNL 1 -0.552 1.866 1.349 1.00 0.00 C +HETATM 14 H1 UNL 1 -2.399 2.692 -0.445 1.00 0.00 H +HETATM 15 H2 UNL 1 -1.711 1.982 -1.908 1.00 0.00 H +HETATM 16 H3 UNL 1 -0.832 3.255 -1.041 1.00 0.00 H +HETATM 17 H4 UNL 1 0.193 -1.582 -1.518 1.00 0.00 H +HETATM 18 H5 UNL 1 0.835 -2.397 -0.101 1.00 0.00 H +HETATM 19 H6 UNL 1 1.476 -0.186 0.882 1.00 0.00 H +HETATM 20 H7 UNL 1 1.265 1.853 -0.619 1.00 0.00 H +HETATM 21 H8 UNL 1 0.450 0.864 -1.817 1.00 0.00 H +HETATM 22 H9 UNL 1 2.426 -0.512 -1.890 1.00 0.00 H +HETATM 23 H10 UNL 1 3.798 0.266 0.612 1.00 0.00 H +HETATM 24 H11 UNL 1 3.461 1.351 -0.763 1.00 0.00 H +HETATM 25 H12 UNL 1 4.561 -0.016 -0.952 1.00 0.00 H +HETATM 26 H13 UNL 1 -0.185 -0.926 2.253 1.00 0.00 H +HETATM 27 H14 UNL 1 -1.874 -1.419 2.267 1.00 0.00 H +HETATM 28 H15 UNL 1 -0.599 -2.614 1.979 1.00 0.00 H +HETATM 29 H16 UNL 1 -2.928 -2.423 0.176 1.00 0.00 H +HETATM 30 H17 UNL 1 -2.145 -2.233 -1.395 1.00 0.00 H +HETATM 31 H18 UNL 1 -1.521 -3.414 -0.230 1.00 0.00 H +HETATM 32 H19 UNL 1 -1.515 2.015 1.852 1.00 0.00 H +HETATM 33 H20 UNL 1 0.045 1.212 1.988 1.00 0.00 H +HETATM 34 H21 UNL 1 -0.040 2.835 1.314 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 7 13 +CONECT 3 4 12 12 +CONECT 4 5 10 11 +CONECT 5 6 17 18 +CONECT 6 7 8 19 +CONECT 7 20 21 +CONECT 8 9 22 +CONECT 9 23 24 25 +CONECT 10 26 27 28 +CONECT 11 29 30 31 +CONECT 13 32 33 34 +END diff --git a/structures_3d/UCHTUIZTHQZPTE-UHFFFAOYSA-N.sdf b/structures_3d/UCHTUIZTHQZPTE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7ccf859f52d2cc8527d786c8255bb89680b16e42 --- /dev/null +++ b/structures_3d/UCHTUIZTHQZPTE-UHFFFAOYSA-N.sdf @@ -0,0 +1,73 @@ + + RDKit 3D + + 34 34 0 0 0 0 0 0 0 0999 V2000 + -1.4616 2.3672 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7473 1.2936 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6501 0.0479 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0200 -1.3353 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3476 -1.4703 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2815 -0.2779 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6037 0.9856 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5466 -0.5643 -0.8784 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6353 0.3117 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9108 -1.5839 1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9553 -2.4134 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8793 0.1719 -0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5518 1.8662 1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3992 2.6916 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7106 1.9820 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8325 3.2552 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1926 -1.5825 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8352 -2.3970 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4758 -0.1861 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2649 1.8534 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4496 0.8640 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4264 -0.5122 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7982 0.2661 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4611 1.3507 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5614 -0.0161 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1850 -0.9260 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8738 -1.4194 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5993 -2.6139 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9276 -2.4229 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1455 -2.2334 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5206 -3.4145 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5148 2.0153 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0451 1.2120 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0401 2.8349 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 4 10 1 0 + 4 11 1 0 + 3 12 2 0 + 2 13 1 0 + 7 2 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 + 8 22 1 0 + 9 23 1 0 + 9 24 1 0 + 9 25 1 0 + 10 26 1 0 + 10 27 1 0 + 10 28 1 0 + 11 29 1 0 + 11 30 1 0 + 11 31 1 0 + 13 32 1 0 + 13 33 1 0 + 13 34 1 0 +M END diff --git a/structures_3d/UCHTUIZTHQZPTE-UHFFFAOYSA-N.xyz b/structures_3d/UCHTUIZTHQZPTE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e307bf2189259a2d082b5f7fa3bfe75c23230a9d --- /dev/null +++ b/structures_3d/UCHTUIZTHQZPTE-UHFFFAOYSA-N.xyz @@ -0,0 +1,36 @@ +34 + +C -1.461633 2.367170 -0.911966 +C -0.747306 1.293623 -0.062626 +C -1.650104 0.047891 0.012996 +C -1.019952 -1.335326 0.258497 +C 0.347646 -1.470323 -0.434535 +C 1.281524 -0.277931 -0.192086 +C 0.603673 0.985626 -0.734688 +N 2.546618 -0.564275 -0.878357 +C 3.635296 0.311696 -0.469398 +C -0.910788 -1.583928 1.770287 +C -1.955318 -2.413441 -0.330136 +O -2.879266 0.171936 -0.022175 +C -0.551801 1.866181 1.349394 +H -2.399183 2.691605 -0.445484 +H -1.710560 1.982026 -1.907759 +H -0.832459 3.255162 -1.041319 +H 0.192568 -1.582451 -1.517966 +H 0.835176 -2.397033 -0.100818 +H 1.475811 -0.186057 0.881582 +H 1.264941 1.853359 -0.618630 +H 0.449588 0.863965 -1.816771 +H 2.426365 -0.512208 -1.889939 +H 3.798225 0.266137 0.612161 +H 3.461114 1.350711 -0.762921 +H 4.561450 -0.016122 -0.952003 +H -0.185033 -0.925969 2.252708 +H -1.873848 -1.419397 2.267476 +H -0.599269 -2.613942 1.978561 +H -2.927650 -2.422912 0.176178 +H -2.145489 -2.233378 -1.394716 +H -1.520594 -3.414454 -0.229650 +H -1.514785 2.015252 1.851523 +H 0.045149 1.211953 1.988238 +H -0.040105 2.834851 1.314343 diff --git a/structures_3d/UCMIRNVEIXFBKS-UHFFFAOYSA-N.pdb b/structures_3d/UCMIRNVEIXFBKS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e12dad7bcf97ff08a2a39eb349de94a013b2b068 --- /dev/null +++ b/structures_3d/UCMIRNVEIXFBKS-UHFFFAOYSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 N1 UNL 1 -1.452 1.051 0.238 1.00 0.00 N +HETATM 2 C1 UNL 1 -0.893 -0.281 0.459 1.00 0.00 C +HETATM 3 C2 UNL 1 0.147 -0.652 -0.590 1.00 0.00 C +HETATM 4 C3 UNL 1 1.447 0.077 -0.409 1.00 0.00 C +HETATM 5 O1 UNL 1 2.013 0.759 -1.247 1.00 0.00 O +HETATM 6 O2 UNL 1 2.026 -0.154 0.786 1.00 0.00 O +HETATM 7 H1 UNL 1 -2.171 1.238 0.937 1.00 0.00 H +HETATM 8 H2 UNL 1 -1.920 1.090 -0.668 1.00 0.00 H +HETATM 9 H3 UNL 1 -1.712 -1.008 0.422 1.00 0.00 H +HETATM 10 H4 UNL 1 -0.468 -0.323 1.468 1.00 0.00 H +HETATM 11 H5 UNL 1 0.363 -1.726 -0.544 1.00 0.00 H +HETATM 12 H6 UNL 1 -0.230 -0.450 -1.600 1.00 0.00 H +HETATM 13 H7 UNL 1 2.848 0.379 0.748 1.00 0.00 H +CONECT 1 2 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 5 5 6 +CONECT 6 13 +END diff --git a/structures_3d/UCMIRNVEIXFBKS-UHFFFAOYSA-N.sdf b/structures_3d/UCMIRNVEIXFBKS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b6394bbe6a072efaa1bab5742eaaff89878106db --- /dev/null +++ b/structures_3d/UCMIRNVEIXFBKS-UHFFFAOYSA-N.sdf @@ -0,0 +1,30 @@ + + RDKit 3D + + 13 12 0 0 0 0 0 0 0 0999 V2000 + -1.4522 1.0509 0.2378 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8926 -0.2807 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1470 -0.6519 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4471 0.0765 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0133 0.7591 -1.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0262 -0.1538 0.7858 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1712 1.2381 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9196 1.0896 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7117 -1.0076 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4679 -0.3235 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3633 -1.7257 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2298 -0.4500 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8482 0.3790 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 6 13 1 0 +M END diff --git a/structures_3d/UCMIRNVEIXFBKS-UHFFFAOYSA-N.xyz b/structures_3d/UCMIRNVEIXFBKS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..631aca4c2e43a967757434871f4192276b87f2f6 --- /dev/null +++ b/structures_3d/UCMIRNVEIXFBKS-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +N -1.452169 1.050915 0.237793 +C -0.892636 -0.280714 0.459455 +C 0.147001 -0.651923 -0.590073 +C 1.447073 0.076513 -0.408669 +O 2.013284 0.759139 -1.247271 +O 2.026168 -0.153774 0.785849 +H -2.171156 1.238087 0.936560 +H -1.919640 1.089573 -0.667942 +H -1.711736 -1.007586 0.421540 +H -0.467886 -0.323479 1.467809 +H 0.363335 -1.725680 -0.543527 +H -0.229808 -0.450049 -1.599733 +H 2.848170 0.378978 0.748209 diff --git a/structures_3d/UCTLRSWJYQTBFZ-DDPQNLDTSA-N.pdb b/structures_3d/UCTLRSWJYQTBFZ-DDPQNLDTSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..110365908242813995b1a7dc585eec388e95998f --- /dev/null +++ b/structures_3d/UCTLRSWJYQTBFZ-DDPQNLDTSA-N.pdb @@ -0,0 +1,101 @@ +HETATM 1 C1 UNL 1 7.733 -0.135 -0.670 1.00 0.00 C +HETATM 2 C2 UNL 1 6.622 -0.989 -1.282 1.00 0.00 C +HETATM 3 C3 UNL 1 7.096 -2.440 -1.405 1.00 0.00 C +HETATM 4 C4 UNL 1 5.319 -0.934 -0.463 1.00 0.00 C +HETATM 5 C5 UNL 1 4.669 0.455 -0.444 1.00 0.00 C +HETATM 6 C6 UNL 1 3.329 0.427 0.306 1.00 0.00 C +HETATM 7 C7 UNL 1 2.494 1.717 0.180 1.00 0.00 C +HETATM 8 C8 UNL 1 3.329 2.954 0.560 1.00 0.00 C +HETATM 9 C9 UNL 1 1.179 1.687 1.026 1.00 0.00 C +HETATM 10 C10 UNL 1 0.288 2.911 0.706 1.00 0.00 C +HETATM 11 C11 UNL 1 -1.155 2.516 0.998 1.00 0.00 C +HETATM 12 C12 UNL 1 -1.092 1.093 1.556 1.00 0.00 C +HETATM 13 C13 UNL 1 0.189 0.476 0.927 1.00 0.00 C +HETATM 14 C14 UNL 1 -0.042 -0.002 -0.532 1.00 0.00 C +HETATM 15 C15 UNL 1 -1.505 -0.190 -0.955 1.00 0.00 C +HETATM 16 C16 UNL 1 -2.418 -0.667 0.182 1.00 0.00 C +HETATM 17 C17 UNL 1 -2.370 0.319 1.334 1.00 0.00 C +HETATM 18 C18 UNL 1 -3.413 0.449 2.168 1.00 0.00 C +HETATM 19 C19 UNL 1 -4.656 -0.244 1.960 1.00 0.00 C +HETATM 20 C20 UNL 1 -4.920 -0.908 0.823 1.00 0.00 C +HETATM 21 C21 UNL 1 -3.878 -1.081 -0.292 1.00 0.00 C +HETATM 22 C22 UNL 1 -4.404 -0.234 -1.486 1.00 0.00 C +HETATM 23 C23 UNL 1 -5.848 -0.570 -1.892 1.00 0.00 C +HETATM 24 C24 UNL 1 -6.828 -0.531 -0.716 1.00 0.00 C +HETATM 25 C25 UNL 1 -6.326 -1.337 0.490 1.00 0.00 C +HETATM 26 O1 UNL 1 -8.084 -1.043 -1.159 1.00 0.00 O +HETATM 27 C26 UNL 1 -3.786 -2.572 -0.714 1.00 0.00 C +HETATM 28 C27 UNL 1 0.641 -0.706 1.814 1.00 0.00 C +HETATM 29 H1 UNL 1 8.665 -0.248 -1.234 1.00 0.00 H +HETATM 30 H2 UNL 1 7.930 -0.424 0.368 1.00 0.00 H +HETATM 31 H3 UNL 1 7.472 0.929 -0.685 1.00 0.00 H +HETATM 32 H4 UNL 1 6.418 -0.616 -2.294 1.00 0.00 H +HETATM 33 H5 UNL 1 6.331 -3.060 -1.884 1.00 0.00 H +HETATM 34 H6 UNL 1 8.004 -2.503 -2.015 1.00 0.00 H +HETATM 35 H7 UNL 1 7.317 -2.871 -0.422 1.00 0.00 H +HETATM 36 H8 UNL 1 4.604 -1.649 -0.891 1.00 0.00 H +HETATM 37 H9 UNL 1 5.512 -1.261 0.567 1.00 0.00 H +HETATM 38 H10 UNL 1 5.344 1.164 0.044 1.00 0.00 H +HETATM 39 H11 UNL 1 4.508 0.798 -1.473 1.00 0.00 H +HETATM 40 H12 UNL 1 2.748 -0.403 -0.106 1.00 0.00 H +HETATM 41 H13 UNL 1 3.517 0.208 1.364 1.00 0.00 H +HETATM 42 H14 UNL 1 2.229 1.833 -0.878 1.00 0.00 H +HETATM 43 H15 UNL 1 3.693 2.881 1.590 1.00 0.00 H +HETATM 44 H16 UNL 1 2.749 3.877 0.470 1.00 0.00 H +HETATM 45 H17 UNL 1 4.191 3.074 -0.101 1.00 0.00 H +HETATM 46 H18 UNL 1 1.476 1.778 2.083 1.00 0.00 H +HETATM 47 H19 UNL 1 0.578 3.775 1.315 1.00 0.00 H +HETATM 48 H20 UNL 1 0.375 3.209 -0.346 1.00 0.00 H +HETATM 49 H21 UNL 1 -1.753 2.583 0.082 1.00 0.00 H +HETATM 50 H22 UNL 1 -1.611 3.201 1.723 1.00 0.00 H +HETATM 51 H23 UNL 1 -0.931 1.180 2.642 1.00 0.00 H +HETATM 52 H24 UNL 1 0.407 0.689 -1.253 1.00 0.00 H +HETATM 53 H25 UNL 1 0.481 -0.955 -0.689 1.00 0.00 H +HETATM 54 H26 UNL 1 -1.526 -0.900 -1.791 1.00 0.00 H +HETATM 55 H27 UNL 1 -1.871 0.764 -1.356 1.00 0.00 H +HETATM 56 H28 UNL 1 -1.953 -1.580 0.583 1.00 0.00 H +HETATM 57 H29 UNL 1 -3.370 1.131 3.014 1.00 0.00 H +HETATM 58 H30 UNL 1 -5.426 -0.088 2.712 1.00 0.00 H +HETATM 59 H31 UNL 1 -3.770 -0.379 -2.369 1.00 0.00 H +HETATM 60 H32 UNL 1 -4.354 0.834 -1.231 1.00 0.00 H +HETATM 61 H33 UNL 1 -5.887 -1.554 -2.375 1.00 0.00 H +HETATM 62 H34 UNL 1 -6.183 0.135 -2.666 1.00 0.00 H +HETATM 63 H35 UNL 1 -6.984 0.515 -0.422 1.00 0.00 H +HETATM 64 H36 UNL 1 -6.376 -2.414 0.293 1.00 0.00 H +HETATM 65 H37 UNL 1 -7.010 -1.175 1.334 1.00 0.00 H +HETATM 66 H38 UNL 1 -8.709 -0.961 -0.419 1.00 0.00 H +HETATM 67 H39 UNL 1 -3.504 -3.205 0.137 1.00 0.00 H +HETATM 68 H40 UNL 1 -3.035 -2.714 -1.499 1.00 0.00 H +HETATM 69 H41 UNL 1 -4.727 -2.972 -1.104 1.00 0.00 H +HETATM 70 H42 UNL 1 0.867 -0.373 2.834 1.00 0.00 H +HETATM 71 H43 UNL 1 1.533 -1.206 1.433 1.00 0.00 H +HETATM 72 H44 UNL 1 -0.135 -1.473 1.893 1.00 0.00 H +CONECT 1 2 29 30 31 +CONECT 2 3 4 32 +CONECT 3 33 34 35 +CONECT 4 5 36 37 +CONECT 5 6 38 39 +CONECT 6 7 40 41 +CONECT 7 8 9 42 +CONECT 8 43 44 45 +CONECT 9 10 13 46 +CONECT 10 11 47 48 +CONECT 11 12 49 50 +CONECT 12 13 17 51 +CONECT 13 14 28 +CONECT 14 15 52 53 +CONECT 15 16 54 55 +CONECT 16 17 21 56 +CONECT 17 18 18 +CONECT 18 19 57 +CONECT 19 20 20 58 +CONECT 20 21 25 +CONECT 21 22 27 +CONECT 22 23 59 60 +CONECT 23 24 61 62 +CONECT 24 25 26 63 +CONECT 25 64 65 +CONECT 26 66 +CONECT 27 67 68 69 +CONECT 28 70 71 72 +END diff --git a/structures_3d/UCTLRSWJYQTBFZ-DDPQNLDTSA-N.sdf b/structures_3d/UCTLRSWJYQTBFZ-DDPQNLDTSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..087b11fb6dc0a838a5320ac27f931e1066b805f9 --- /dev/null +++ b/structures_3d/UCTLRSWJYQTBFZ-DDPQNLDTSA-N.sdf @@ -0,0 +1,152 @@ + + RDKit 3D + + 72 75 0 0 0 0 0 0 0 0999 V2000 + 7.7325 -0.1346 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6217 -0.9893 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0959 -2.4398 -1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3189 -0.9338 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6687 0.4551 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3291 0.4272 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4936 1.7169 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3285 2.9539 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1794 1.6873 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2879 2.9115 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1551 2.5162 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0923 1.0933 1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1888 0.4761 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0419 -0.0024 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5048 -0.1898 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4183 -0.6672 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3699 0.3186 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4134 0.4492 2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6560 -0.2438 1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9199 -0.9080 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8781 -1.0808 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4037 -0.2339 -1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8479 -0.5696 -1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8281 -0.5308 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3262 -1.3368 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0836 -1.0427 -1.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7864 -2.5722 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6412 -0.7062 1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6648 -0.2480 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9300 -0.4243 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4724 0.9285 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4183 -0.6157 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3308 -3.0601 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0036 -2.5029 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3170 -2.8713 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6044 -1.6492 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5120 -1.2606 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3445 1.1644 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5081 0.7978 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7481 -0.4027 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5172 0.2083 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2294 1.8334 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6934 2.8809 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7487 3.8769 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1913 3.0739 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4762 1.7782 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5781 3.7753 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3755 3.2088 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7533 2.5835 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6112 3.2009 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9307 1.1801 2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4068 0.6889 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4813 -0.9547 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5263 -0.8999 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8709 0.7640 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9529 -1.5798 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3700 1.1307 3.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4258 -0.0882 2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7696 -0.3786 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3540 0.8339 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8867 -1.5544 -2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1826 0.1346 -2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9839 0.5150 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3759 -2.4136 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0100 -1.1749 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7091 -0.9610 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5036 -3.2045 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0350 -2.7136 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7266 -2.9718 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8675 -0.3726 2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5326 -1.2062 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1346 -1.4730 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 24 26 1 0 + 21 27 1 0 + 13 28 1 0 + 13 9 1 0 + 17 12 1 0 + 21 16 1 0 + 25 20 1 0 + 1 29 1 0 + 1 30 1 0 + 1 31 1 0 + 2 32 1 0 + 3 33 1 0 + 3 34 1 0 + 3 35 1 0 + 4 36 1 0 + 4 37 1 0 + 5 38 1 0 + 5 39 1 0 + 6 40 1 0 + 6 41 1 0 + 7 42 1 0 + 8 43 1 0 + 8 44 1 0 + 8 45 1 0 + 9 46 1 0 + 10 47 1 0 + 10 48 1 0 + 11 49 1 0 + 11 50 1 0 + 12 51 1 0 + 14 52 1 0 + 14 53 1 0 + 15 54 1 0 + 15 55 1 0 + 16 56 1 0 + 18 57 1 0 + 19 58 1 0 + 22 59 1 0 + 22 60 1 0 + 23 61 1 0 + 23 62 1 0 + 24 63 1 0 + 25 64 1 0 + 25 65 1 0 + 26 66 1 0 + 27 67 1 0 + 27 68 1 0 + 27 69 1 0 + 28 70 1 0 + 28 71 1 0 + 28 72 1 0 +M END diff --git a/structures_3d/UCTLRSWJYQTBFZ-DDPQNLDTSA-N.xyz b/structures_3d/UCTLRSWJYQTBFZ-DDPQNLDTSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..53f3cc2224864b7889420bccdda0d08fe7db7356 --- /dev/null +++ b/structures_3d/UCTLRSWJYQTBFZ-DDPQNLDTSA-N.xyz @@ -0,0 +1,74 @@ +72 + +C 7.732533 -0.134608 -0.670098 +C 6.621707 -0.989276 -1.282290 +C 7.095938 -2.439761 -1.404852 +C 5.318893 -0.933808 -0.463019 +C 4.668707 0.455084 -0.443812 +C 3.329148 0.427236 0.305964 +C 2.493564 1.716908 0.180469 +C 3.328524 2.953850 0.560478 +C 1.179432 1.687293 1.026427 +C 0.287879 2.911476 0.706227 +C -1.155060 2.516198 0.998113 +C -1.092298 1.093262 1.555706 +C 0.188772 0.476138 0.926786 +C -0.041892 -0.002396 -0.531859 +C -1.504845 -0.189778 -0.955386 +C -2.418336 -0.667196 0.182068 +C -2.369881 0.318600 1.333985 +C -3.413408 0.449235 2.168110 +C -4.656034 -0.243827 1.960100 +C -4.919869 -0.907988 0.822700 +C -3.878147 -1.080760 -0.291575 +C -4.403732 -0.233942 -1.485578 +C -5.847872 -0.569592 -1.892425 +C -6.828069 -0.530818 -0.716064 +C -6.326230 -1.336773 0.490081 +O -8.083634 -1.042676 -1.158703 +C -3.786434 -2.572243 -0.714379 +C 0.641245 -0.706188 1.814478 +H 8.664750 -0.248031 -1.234487 +H 7.929997 -0.424270 0.367807 +H 7.472431 0.928505 -0.684884 +H 6.418312 -0.615738 -2.294202 +H 6.330751 -3.060138 -1.883826 +H 8.003612 -2.502930 -2.014512 +H 7.317003 -2.871282 -0.421776 +H 4.604358 -1.649170 -0.890611 +H 5.512047 -1.260576 0.566853 +H 5.344494 1.164357 0.043973 +H 4.508058 0.797824 -1.473041 +H 2.748110 -0.402704 -0.105753 +H 3.517235 0.208305 1.364261 +H 2.229387 1.833419 -0.878051 +H 3.693410 2.880874 1.590221 +H 2.748667 3.876949 0.470175 +H 4.191343 3.073891 -0.101438 +H 1.476233 1.778245 2.082974 +H 0.578132 3.775287 1.314974 +H 0.375452 3.208814 -0.345609 +H -1.753272 2.583470 0.082223 +H -1.611248 3.200867 1.722847 +H -0.930748 1.180119 2.642027 +H 0.406806 0.688887 -1.253136 +H 0.481308 -0.954656 -0.689248 +H -1.526272 -0.899861 -1.790559 +H -1.870879 0.763955 -1.355532 +H -1.952921 -1.579833 0.583264 +H -3.369970 1.130723 3.014103 +H -5.425849 -0.088232 2.711615 +H -3.769574 -0.378587 -2.369066 +H -4.353963 0.833896 -1.231000 +H -5.886669 -1.554436 -2.375179 +H -6.182618 0.134563 -2.665508 +H -6.983899 0.514969 -0.421742 +H -6.375853 -2.413603 0.292575 +H -7.009959 -1.174882 1.333634 +H -8.709074 -0.961039 -0.418756 +H -3.503560 -3.204504 0.136509 +H -3.035014 -2.713573 -1.499279 +H -4.726620 -2.971809 -1.104185 +H 0.867484 -0.372554 2.833501 +H 1.532586 -1.206183 1.433059 +H -0.134606 -1.472979 1.893133 diff --git a/structures_3d/UCTWMZQNUQWSLP-UHFFFAOYSA-N.pdb b/structures_3d/UCTWMZQNUQWSLP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..86fe8edd75812533cdc78c3322be970acb1f7a9f --- /dev/null +++ b/structures_3d/UCTWMZQNUQWSLP-UHFFFAOYSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 -2.998 1.351 0.212 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.208 0.551 1.142 1.00 0.00 N +HETATM 3 C2 UNL 1 -2.036 -0.840 0.675 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.096 -1.109 -0.534 1.00 0.00 C +HETATM 5 C4 UNL 1 0.353 -0.714 -0.315 1.00 0.00 C +HETATM 6 C5 UNL 1 0.748 0.634 -0.298 1.00 0.00 C +HETATM 7 C6 UNL 1 2.081 0.962 -0.095 1.00 0.00 C +HETATM 8 C7 UNL 1 3.041 -0.030 0.064 1.00 0.00 C +HETATM 9 C8 UNL 1 2.674 -1.367 0.067 1.00 0.00 C +HETATM 10 C9 UNL 1 1.332 -1.708 -0.122 1.00 0.00 C +HETATM 11 O1 UNL 1 4.361 0.294 0.190 1.00 0.00 O +HETATM 12 O2 UNL 1 2.439 2.278 -0.024 1.00 0.00 O +HETATM 13 O3 UNL 1 -1.618 -0.541 -1.739 1.00 0.00 O +HETATM 14 H1 UNL 1 -3.960 0.880 -0.016 1.00 0.00 H +HETATM 15 H2 UNL 1 -3.206 2.324 0.668 1.00 0.00 H +HETATM 16 H3 UNL 1 -2.460 1.550 -0.718 1.00 0.00 H +HETATM 17 H4 UNL 1 -2.700 0.526 2.035 1.00 0.00 H +HETATM 18 H5 UNL 1 -1.643 -1.408 1.529 1.00 0.00 H +HETATM 19 H6 UNL 1 -3.026 -1.259 0.453 1.00 0.00 H +HETATM 20 H7 UNL 1 -1.124 -2.192 -0.709 1.00 0.00 H +HETATM 21 H8 UNL 1 0.014 1.426 -0.418 1.00 0.00 H +HETATM 22 H9 UNL 1 3.426 -2.140 0.199 1.00 0.00 H +HETATM 23 H10 UNL 1 1.057 -2.761 -0.126 1.00 0.00 H +HETATM 24 H11 UNL 1 4.470 1.149 -0.266 1.00 0.00 H +HETATM 25 H12 UNL 1 2.941 2.364 0.808 1.00 0.00 H +HETATM 26 H13 UNL 1 -0.861 -0.216 -2.256 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 17 +CONECT 3 4 18 19 +CONECT 4 5 13 20 +CONECT 5 6 6 10 +CONECT 6 7 21 +CONECT 7 8 8 12 +CONECT 8 9 11 +CONECT 9 10 10 22 +CONECT 10 23 +CONECT 11 24 +CONECT 12 25 +CONECT 13 26 +END diff --git a/structures_3d/UCTWMZQNUQWSLP-UHFFFAOYSA-N.sdf b/structures_3d/UCTWMZQNUQWSLP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b5e53a42a3b29beeb978c852b68d29e41bb69b61 --- /dev/null +++ b/structures_3d/UCTWMZQNUQWSLP-UHFFFAOYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 26 0 0 0 0 0 0 0 0999 V2000 + -2.9980 1.3506 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2084 0.5506 1.1417 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0359 -0.8405 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0965 -1.1092 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3529 -0.7141 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7478 0.6336 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0813 0.9624 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0414 -0.0305 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6743 -1.3667 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3319 -1.7082 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3609 0.2937 0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4388 2.2779 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6180 -0.5412 -1.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9598 0.8799 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2064 2.3239 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4601 1.5500 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6998 0.5257 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6431 -1.4081 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0259 -1.2593 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1236 -2.1924 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0138 1.4262 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4256 -2.1396 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0566 -2.7611 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4698 1.1486 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9415 2.3638 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8612 -0.2163 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 7 12 1 0 + 4 13 1 0 + 10 5 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 3 18 1 0 + 3 19 1 0 + 4 20 1 0 + 6 21 1 0 + 9 22 1 0 + 10 23 1 0 + 11 24 1 0 + 12 25 1 0 + 13 26 1 0 +M END diff --git a/structures_3d/UCTWMZQNUQWSLP-UHFFFAOYSA-N.xyz b/structures_3d/UCTWMZQNUQWSLP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1774fce9a2f0d1dee49108d21acd473c560e4770 --- /dev/null +++ b/structures_3d/UCTWMZQNUQWSLP-UHFFFAOYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -2.998000 1.350602 0.212030 +N -2.208447 0.550619 1.141712 +C -2.035880 -0.840459 0.675337 +C -1.096466 -1.109187 -0.534475 +C 0.352885 -0.714149 -0.315117 +C 0.747791 0.633616 -0.298410 +C 2.081305 0.962398 -0.094842 +C 3.041438 -0.030470 0.064011 +C 2.674307 -1.366745 0.067042 +C 1.331864 -1.708152 -0.122366 +O 4.360920 0.293733 0.190497 +O 2.438781 2.277862 -0.023658 +O -1.617952 -0.541199 -1.739042 +H -3.959763 0.879925 -0.015734 +H -3.206377 2.323938 0.668314 +H -2.460105 1.550045 -0.717673 +H -2.699792 0.525736 2.034998 +H -1.643059 -1.408088 1.528535 +H -3.025927 -1.259255 0.453439 +H -1.123571 -2.192393 -0.708812 +H 0.013835 1.426183 -0.418180 +H 3.425584 -2.139581 0.199051 +H 1.056569 -2.761051 -0.126037 +H 4.469757 1.148604 -0.265862 +H 2.941484 2.363768 0.807650 +H -0.861182 -0.216301 -2.255726 diff --git a/structures_3d/UCTWMZQNUQWSLP-VIFPVBQESA-N.pdb b/structures_3d/UCTWMZQNUQWSLP-VIFPVBQESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..86fe8edd75812533cdc78c3322be970acb1f7a9f --- /dev/null +++ b/structures_3d/UCTWMZQNUQWSLP-VIFPVBQESA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 -2.998 1.351 0.212 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.208 0.551 1.142 1.00 0.00 N +HETATM 3 C2 UNL 1 -2.036 -0.840 0.675 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.096 -1.109 -0.534 1.00 0.00 C +HETATM 5 C4 UNL 1 0.353 -0.714 -0.315 1.00 0.00 C +HETATM 6 C5 UNL 1 0.748 0.634 -0.298 1.00 0.00 C +HETATM 7 C6 UNL 1 2.081 0.962 -0.095 1.00 0.00 C +HETATM 8 C7 UNL 1 3.041 -0.030 0.064 1.00 0.00 C +HETATM 9 C8 UNL 1 2.674 -1.367 0.067 1.00 0.00 C +HETATM 10 C9 UNL 1 1.332 -1.708 -0.122 1.00 0.00 C +HETATM 11 O1 UNL 1 4.361 0.294 0.190 1.00 0.00 O +HETATM 12 O2 UNL 1 2.439 2.278 -0.024 1.00 0.00 O +HETATM 13 O3 UNL 1 -1.618 -0.541 -1.739 1.00 0.00 O +HETATM 14 H1 UNL 1 -3.960 0.880 -0.016 1.00 0.00 H +HETATM 15 H2 UNL 1 -3.206 2.324 0.668 1.00 0.00 H +HETATM 16 H3 UNL 1 -2.460 1.550 -0.718 1.00 0.00 H +HETATM 17 H4 UNL 1 -2.700 0.526 2.035 1.00 0.00 H +HETATM 18 H5 UNL 1 -1.643 -1.408 1.529 1.00 0.00 H +HETATM 19 H6 UNL 1 -3.026 -1.259 0.453 1.00 0.00 H +HETATM 20 H7 UNL 1 -1.124 -2.192 -0.709 1.00 0.00 H +HETATM 21 H8 UNL 1 0.014 1.426 -0.418 1.00 0.00 H +HETATM 22 H9 UNL 1 3.426 -2.140 0.199 1.00 0.00 H +HETATM 23 H10 UNL 1 1.057 -2.761 -0.126 1.00 0.00 H +HETATM 24 H11 UNL 1 4.470 1.149 -0.266 1.00 0.00 H +HETATM 25 H12 UNL 1 2.941 2.364 0.808 1.00 0.00 H +HETATM 26 H13 UNL 1 -0.861 -0.216 -2.256 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 17 +CONECT 3 4 18 19 +CONECT 4 5 13 20 +CONECT 5 6 6 10 +CONECT 6 7 21 +CONECT 7 8 8 12 +CONECT 8 9 11 +CONECT 9 10 10 22 +CONECT 10 23 +CONECT 11 24 +CONECT 12 25 +CONECT 13 26 +END diff --git a/structures_3d/UCTWMZQNUQWSLP-VIFPVBQESA-N.sdf b/structures_3d/UCTWMZQNUQWSLP-VIFPVBQESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b5e53a42a3b29beeb978c852b68d29e41bb69b61 --- /dev/null +++ b/structures_3d/UCTWMZQNUQWSLP-VIFPVBQESA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 26 0 0 0 0 0 0 0 0999 V2000 + -2.9980 1.3506 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2084 0.5506 1.1417 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0359 -0.8405 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0965 -1.1092 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3529 -0.7141 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7478 0.6336 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0813 0.9624 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0414 -0.0305 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6743 -1.3667 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3319 -1.7082 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3609 0.2937 0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4388 2.2779 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6180 -0.5412 -1.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9598 0.8799 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2064 2.3239 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4601 1.5500 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6998 0.5257 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6431 -1.4081 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0259 -1.2593 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1236 -2.1924 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0138 1.4262 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4256 -2.1396 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0566 -2.7611 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4698 1.1486 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9415 2.3638 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8612 -0.2163 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 7 12 1 0 + 4 13 1 0 + 10 5 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 3 18 1 0 + 3 19 1 0 + 4 20 1 0 + 6 21 1 0 + 9 22 1 0 + 10 23 1 0 + 11 24 1 0 + 12 25 1 0 + 13 26 1 0 +M END diff --git a/structures_3d/UCTWMZQNUQWSLP-VIFPVBQESA-N.xyz b/structures_3d/UCTWMZQNUQWSLP-VIFPVBQESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1774fce9a2f0d1dee49108d21acd473c560e4770 --- /dev/null +++ b/structures_3d/UCTWMZQNUQWSLP-VIFPVBQESA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -2.998000 1.350602 0.212030 +N -2.208447 0.550619 1.141712 +C -2.035880 -0.840459 0.675337 +C -1.096466 -1.109187 -0.534475 +C 0.352885 -0.714149 -0.315117 +C 0.747791 0.633616 -0.298410 +C 2.081305 0.962398 -0.094842 +C 3.041438 -0.030470 0.064011 +C 2.674307 -1.366745 0.067042 +C 1.331864 -1.708152 -0.122366 +O 4.360920 0.293733 0.190497 +O 2.438781 2.277862 -0.023658 +O -1.617952 -0.541199 -1.739042 +H -3.959763 0.879925 -0.015734 +H -3.206377 2.323938 0.668314 +H -2.460105 1.550045 -0.717673 +H -2.699792 0.525736 2.034998 +H -1.643059 -1.408088 1.528535 +H -3.025927 -1.259255 0.453439 +H -1.123571 -2.192393 -0.708812 +H 0.013835 1.426183 -0.418180 +H 3.425584 -2.139581 0.199051 +H 1.056569 -2.761051 -0.126037 +H 4.469757 1.148604 -0.265862 +H 2.941484 2.363768 0.807650 +H -0.861182 -0.216301 -2.255726 diff --git a/structures_3d/UFWIBTONFRDIAS-UHFFFAOYSA-N.pdb b/structures_3d/UFWIBTONFRDIAS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c0038f53bee744223846c17433c08d119c4f0cc6 --- /dev/null +++ b/structures_3d/UFWIBTONFRDIAS-UHFFFAOYSA-N.pdb @@ -0,0 +1,29 @@ +HETATM 1 C1 UNL 1 2.405 -0.784 -0.116 1.00 0.00 C +HETATM 2 C2 UNL 1 2.456 0.607 -0.103 1.00 0.00 C +HETATM 3 C3 UNL 1 1.274 1.348 -0.042 1.00 0.00 C +HETATM 4 C4 UNL 1 0.026 0.707 0.007 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.172 1.437 0.068 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.405 0.784 0.116 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.456 -0.607 0.103 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.274 -1.348 0.042 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.026 -0.707 -0.007 1.00 0.00 C +HETATM 10 C10 UNL 1 1.172 -1.437 -0.068 1.00 0.00 C +HETATM 11 H1 UNL 1 3.324 -1.362 -0.164 1.00 0.00 H +HETATM 12 H2 UNL 1 3.415 1.117 -0.141 1.00 0.00 H +HETATM 13 H3 UNL 1 1.334 2.434 -0.033 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.152 2.524 0.079 1.00 0.00 H +HETATM 15 H5 UNL 1 -3.324 1.362 0.164 1.00 0.00 H +HETATM 16 H6 UNL 1 -3.415 -1.117 0.140 1.00 0.00 H +HETATM 17 H7 UNL 1 -1.334 -2.434 0.033 1.00 0.00 H +HETATM 18 H8 UNL 1 1.152 -2.524 -0.079 1.00 0.00 H +CONECT 1 2 2 10 11 +CONECT 2 3 12 +CONECT 3 4 4 13 +CONECT 4 5 9 +CONECT 5 6 6 14 +CONECT 6 7 15 +CONECT 7 8 8 16 +CONECT 8 9 17 +CONECT 9 10 10 +CONECT 10 18 +END diff --git a/structures_3d/UFWIBTONFRDIAS-UHFFFAOYSA-N.sdf b/structures_3d/UFWIBTONFRDIAS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..413b5af7926696b0c358a33b4b1a7577fc01e4d4 --- /dev/null +++ b/structures_3d/UFWIBTONFRDIAS-UHFFFAOYSA-N.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 2.4045 -0.7836 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4556 0.6073 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2742 1.3483 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0259 0.7066 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1720 1.4370 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4045 0.7836 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4556 -0.6073 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2742 -1.3483 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0259 -0.7066 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1720 -1.4370 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3237 -1.3616 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4146 1.1171 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3343 2.4342 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1523 2.5244 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3237 1.3616 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4146 -1.1171 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3343 -2.4342 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1523 -2.5244 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 1 1 0 + 9 4 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 5 14 1 0 + 6 15 1 0 + 7 16 1 0 + 8 17 1 0 + 10 18 1 0 +M END diff --git a/structures_3d/UFWIBTONFRDIAS-UHFFFAOYSA-N.xyz b/structures_3d/UFWIBTONFRDIAS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b4e44813d923e7b39341e2857d00127cfbc5099b --- /dev/null +++ b/structures_3d/UFWIBTONFRDIAS-UHFFFAOYSA-N.xyz @@ -0,0 +1,20 @@ +18 + +C 2.404550 -0.783565 -0.116093 +C 2.455588 0.607252 -0.103161 +C 1.274202 1.348289 -0.042220 +C 0.025929 0.706560 0.006583 +C -1.171989 1.437031 0.068130 +C -2.404548 0.783565 0.116114 +C -2.455587 -0.607253 0.103178 +C -1.274201 -1.348289 0.042235 +C -0.025927 -0.706560 -0.006554 +C 1.171990 -1.437030 -0.068122 +H 3.323668 -1.361569 -0.163551 +H 3.414626 1.117124 -0.140501 +H 1.334265 2.434157 -0.033041 +H -1.152304 2.524363 0.079130 +H -3.323668 1.361567 0.163555 +H -3.414628 -1.117123 0.140480 +H -1.334268 -2.434156 0.033015 +H 1.152303 -2.524362 -0.079175 diff --git a/structures_3d/UHHKSVZZTYJVEG-UHFFFAOYSA-N.pdb b/structures_3d/UHHKSVZZTYJVEG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..27c407dab9b645eb8701aeef046d3165c77cc7b9 --- /dev/null +++ b/structures_3d/UHHKSVZZTYJVEG-UHFFFAOYSA-N.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 0.055 1.481 -0.189 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.265 0.730 -0.314 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.337 -0.577 0.475 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.427 -1.651 -0.111 1.00 0.00 C +HETATM 5 O1 UNL 1 0.906 -1.657 0.377 1.00 0.00 O +HETATM 6 C5 UNL 1 1.555 -0.410 0.579 1.00 0.00 C +HETATM 7 C6 UNL 1 1.299 0.646 -0.490 1.00 0.00 C +HETATM 8 H1 UNL 1 0.031 2.336 -0.876 1.00 0.00 H +HETATM 9 H2 UNL 1 0.136 1.904 0.820 1.00 0.00 H +HETATM 10 H3 UNL 1 -1.467 0.528 -1.374 1.00 0.00 H +HETATM 11 H4 UNL 1 -2.070 1.392 0.029 1.00 0.00 H +HETATM 12 H5 UNL 1 -1.114 -0.399 1.532 1.00 0.00 H +HETATM 13 H6 UNL 1 -2.372 -0.935 0.414 1.00 0.00 H +HETATM 14 H7 UNL 1 -0.840 -2.634 0.144 1.00 0.00 H +HETATM 15 H8 UNL 1 -0.404 -1.607 -1.205 1.00 0.00 H +HETATM 16 H9 UNL 1 1.304 -0.039 1.580 1.00 0.00 H +HETATM 17 H10 UNL 1 2.628 -0.634 0.599 1.00 0.00 H +HETATM 18 H11 UNL 1 1.226 0.194 -1.486 1.00 0.00 H +HETATM 19 H12 UNL 1 2.155 1.332 -0.505 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 10 11 +CONECT 3 4 12 13 +CONECT 4 5 14 15 +CONECT 5 6 +CONECT 6 7 16 17 +CONECT 7 18 19 +END diff --git a/structures_3d/UHHKSVZZTYJVEG-UHFFFAOYSA-N.sdf b/structures_3d/UHHKSVZZTYJVEG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..86565c8ab33340ce1a45020a00d09557ad434cbc --- /dev/null +++ b/structures_3d/UHHKSVZZTYJVEG-UHFFFAOYSA-N.sdf @@ -0,0 +1,43 @@ + + RDKit 3D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.0555 1.4811 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2652 0.7302 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3372 -0.5768 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4272 -1.6515 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 -1.6571 0.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5550 -0.4102 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2993 0.6460 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0313 2.3356 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1361 1.9041 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4666 0.5282 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0703 1.3918 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1139 -0.3992 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3722 -0.9351 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8401 -2.6341 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4040 -1.6070 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3044 -0.0389 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6277 -0.6337 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2260 0.1943 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1549 1.3323 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 1 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 6 16 1 0 + 6 17 1 0 + 7 18 1 0 + 7 19 1 0 +M END diff --git a/structures_3d/UHHKSVZZTYJVEG-UHFFFAOYSA-N.xyz b/structures_3d/UHHKSVZZTYJVEG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e6399aa51497befcb7a5b45bfd6f9be0b316ed0c --- /dev/null +++ b/structures_3d/UHHKSVZZTYJVEG-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C 0.055491 1.481137 -0.188831 +C -1.265153 0.730207 -0.314150 +C -1.337188 -0.576783 0.474622 +C -0.427247 -1.651486 -0.110518 +O 0.906498 -1.657143 0.376928 +C 1.555036 -0.410189 0.579457 +C 1.299338 0.645972 -0.490360 +H 0.031321 2.335623 -0.876424 +H 0.136115 1.904072 0.820493 +H -1.466647 0.528235 -1.373733 +H -2.070327 1.391821 0.028599 +H -1.113913 -0.399214 1.532318 +H -2.372182 -0.935128 0.414334 +H -0.840114 -2.634103 0.144153 +H -0.404037 -1.607009 -1.205380 +H 1.304421 -0.038945 1.579761 +H 2.627662 -0.633660 0.599114 +H 1.225998 0.194310 -1.485712 +H 2.154927 1.332283 -0.504672 diff --git a/structures_3d/UHOVQNZJYSORNB-UHFFFAOYSA-N.pdb b/structures_3d/UHOVQNZJYSORNB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c9de25aca1eb6657fcabfee7798f3f11bc992615 --- /dev/null +++ b/structures_3d/UHOVQNZJYSORNB-UHFFFAOYSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 C1 UNL 1 0.804 -1.140 -0.008 1.00 0.00 C +HETATM 2 C2 UNL 1 1.389 0.126 -0.028 1.00 0.00 C +HETATM 3 C3 UNL 1 0.585 1.266 -0.020 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.804 1.140 0.008 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.389 -0.126 0.028 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.585 -1.266 0.020 1.00 0.00 C +HETATM 7 H1 UNL 1 1.430 -2.028 -0.015 1.00 0.00 H +HETATM 8 H2 UNL 1 2.471 0.224 -0.050 1.00 0.00 H +HETATM 9 H3 UNL 1 1.041 2.252 -0.035 1.00 0.00 H +HETATM 10 H4 UNL 1 -1.430 2.028 0.015 1.00 0.00 H +HETATM 11 H5 UNL 1 -2.471 -0.224 0.050 1.00 0.00 H +HETATM 12 H6 UNL 1 -1.041 -2.252 0.035 1.00 0.00 H +CONECT 1 2 6 6 7 +CONECT 2 3 3 8 +CONECT 3 4 9 +CONECT 4 5 5 10 +CONECT 5 6 11 +CONECT 6 12 +END diff --git a/structures_3d/UHOVQNZJYSORNB-UHFFFAOYSA-N.sdf b/structures_3d/UHOVQNZJYSORNB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fd232dae4e26d2c79f843bcfd570b69b1e791af6 --- /dev/null +++ b/structures_3d/UHOVQNZJYSORNB-UHFFFAOYSA-N.sdf @@ -0,0 +1,29 @@ + + RDKit 3D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 0.8035 -1.1401 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3889 0.1258 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5853 1.2659 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8035 1.1401 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3889 -0.1258 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5853 -1.2659 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4295 -2.0284 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4709 0.2238 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0414 2.2522 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4295 2.0284 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4709 -0.2238 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0414 -2.2522 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 1 2 0 + 1 7 1 0 + 2 8 1 0 + 3 9 1 0 + 4 10 1 0 + 5 11 1 0 + 6 12 1 0 +M END diff --git a/structures_3d/UHOVQNZJYSORNB-UHFFFAOYSA-N.xyz b/structures_3d/UHOVQNZJYSORNB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..edf02128c02d332b18328d17b1e5f0535adcf192 --- /dev/null +++ b/structures_3d/UHOVQNZJYSORNB-UHFFFAOYSA-N.xyz @@ -0,0 +1,14 @@ +12 + +C 0.803513 -1.140105 -0.008250 +C 1.388856 0.125800 -0.028127 +C 0.585344 1.265905 -0.019874 +C -0.803513 1.140105 0.008257 +C -1.388857 -0.125800 0.028125 +C -0.585344 -1.265905 0.019873 +H 1.429541 -2.028378 -0.014664 +H 2.470935 0.223812 -0.050057 +H 1.041395 2.252191 -0.035362 +H -1.429541 2.028378 0.014705 +H -2.470937 -0.223813 0.050021 +H -1.041393 -2.252192 0.035353 diff --git a/structures_3d/UHXQXUDSFMHEMT-UHFFFAOYSA-J.pdb b/structures_3d/UHXQXUDSFMHEMT-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5c42396d7875ff21204d1116cf9a16d59930364d --- /dev/null +++ b/structures_3d/UHXQXUDSFMHEMT-UHFFFAOYSA-J.pdb @@ -0,0 +1,147 @@ +HETATM 1 O1 UNL 1 0.801 -1.507 -3.921 1.00 0.00 O +HETATM 2 C1 UNL 1 0.251 -2.737 -3.846 1.00 0.00 C +HETATM 3 O2 UNL 1 0.394 -3.580 -4.721 1.00 0.00 O +HETATM 4 C2 UNL 1 -0.551 -2.884 -2.564 1.00 0.00 C +HETATM 5 O3 UNL 1 0.250 -3.256 -1.450 1.00 0.00 O +HETATM 6 C3 UNL 1 -0.023 -2.500 -0.252 1.00 0.00 C +HETATM 7 C4 UNL 1 1.223 -2.598 0.696 1.00 0.00 C +HETATM 8 C5 UNL 1 2.578 -2.343 -0.013 1.00 0.00 C +HETATM 9 C6 UNL 1 2.793 -0.987 -0.664 1.00 0.00 C +HETATM 10 C7 UNL 1 3.118 -0.945 -2.033 1.00 0.00 C +HETATM 11 C8 UNL 1 3.328 0.275 -2.672 1.00 0.00 C +HETATM 12 C9 UNL 1 3.226 1.468 -1.956 1.00 0.00 C +HETATM 13 C10 UNL 1 2.890 1.464 -0.590 1.00 0.00 C +HETATM 14 C11 UNL 1 2.731 0.224 0.056 1.00 0.00 C +HETATM 15 O4 UNL 1 2.450 0.175 1.397 1.00 0.00 O +HETATM 16 C12 UNL 1 3.635 0.220 2.192 1.00 0.00 C +HETATM 17 C13 UNL 1 3.475 -0.550 3.496 1.00 0.00 C +HETATM 18 O5 UNL 1 3.915 -0.212 4.587 1.00 0.00 O +HETATM 19 O6 UNL 1 2.870 -1.741 3.334 1.00 0.00 O +HETATM 20 C14 UNL 1 2.723 2.798 0.107 1.00 0.00 C +HETATM 21 C15 UNL 1 1.396 3.110 0.777 1.00 0.00 C +HETATM 22 C16 UNL 1 1.438 3.885 1.948 1.00 0.00 C +HETATM 23 C17 UNL 1 0.262 4.268 2.596 1.00 0.00 C +HETATM 24 C18 UNL 1 -0.980 3.816 2.142 1.00 0.00 C +HETATM 25 C19 UNL 1 -1.066 3.068 0.953 1.00 0.00 C +HETATM 26 C20 UNL 1 -2.426 2.645 0.439 1.00 0.00 C +HETATM 27 C21 UNL 1 -2.923 1.277 0.878 1.00 0.00 C +HETATM 28 C22 UNL 1 -2.664 0.069 0.183 1.00 0.00 C +HETATM 29 C23 UNL 1 -3.021 -1.192 0.720 1.00 0.00 C +HETATM 30 C24 UNL 1 -2.637 -2.512 0.066 1.00 0.00 C +HETATM 31 C25 UNL 1 -1.273 -3.067 0.434 1.00 0.00 C +HETATM 32 C26 UNL 1 -1.139 -4.080 1.318 1.00 0.00 C +HETATM 33 C27 UNL 1 0.157 -4.627 1.683 1.00 0.00 C +HETATM 34 C28 UNL 1 1.281 -3.932 1.427 1.00 0.00 C +HETATM 35 S1 UNL 1 0.309 -6.162 2.609 1.00 0.00 S +HETATM 36 O7 UNL 1 1.370 -6.909 1.927 1.00 0.00 O +HETATM 37 O8 UNL 1 -1.004 -6.804 2.519 1.00 0.00 O +HETATM 38 O9 UNL 1 0.667 -5.728 3.962 1.00 0.00 O1- +HETATM 39 C29 UNL 1 -3.820 -1.217 1.877 1.00 0.00 C +HETATM 40 C30 UNL 1 -4.211 -0.024 2.489 1.00 0.00 C +HETATM 41 C31 UNL 1 -3.729 1.206 2.029 1.00 0.00 C +HETATM 42 S2 UNL 1 -5.508 -0.059 3.765 1.00 0.00 S +HETATM 43 O10 UNL 1 -6.275 -1.263 3.434 1.00 0.00 O +HETATM 44 O11 UNL 1 -6.236 1.189 3.529 1.00 0.00 O +HETATM 45 O12 UNL 1 -4.750 -0.118 5.009 1.00 0.00 O1- +HETATM 46 O13 UNL 1 -2.101 0.066 -1.070 1.00 0.00 O +HETATM 47 C32 UNL 1 -2.948 0.663 -2.048 1.00 0.00 C +HETATM 48 C33 UNL 1 -3.399 -0.263 -3.166 1.00 0.00 C +HETATM 49 O14 UNL 1 -3.375 -1.482 -3.219 1.00 0.00 O +HETATM 50 O15 UNL 1 -3.941 0.421 -4.207 1.00 0.00 O +HETATM 51 C34 UNL 1 0.127 2.797 0.243 1.00 0.00 C +HETATM 52 O16 UNL 1 0.029 2.265 -1.020 1.00 0.00 O +HETATM 53 C35 UNL 1 0.101 3.304 -2.002 1.00 0.00 C +HETATM 54 C36 UNL 1 0.343 2.727 -3.387 1.00 0.00 C +HETATM 55 O17 UNL 1 -0.315 1.858 -3.940 1.00 0.00 O +HETATM 56 O18 UNL 1 1.398 3.326 -3.992 1.00 0.00 O +HETATM 57 S3 UNL 1 0.389 5.465 3.959 1.00 0.00 S +HETATM 58 O19 UNL 1 -0.984 5.635 4.423 1.00 0.00 O +HETATM 59 O20 UNL 1 1.295 4.811 4.898 1.00 0.00 O +HETATM 60 O21 UNL 1 0.948 6.635 3.283 1.00 0.00 O1- +HETATM 61 S4 UNL 1 3.612 0.343 -4.463 1.00 0.00 S +HETATM 62 O22 UNL 1 2.981 -0.876 -4.980 1.00 0.00 O +HETATM 63 O23 UNL 1 2.921 1.574 -4.867 1.00 0.00 O +HETATM 64 O24 UNL 1 5.065 0.390 -4.553 1.00 0.00 O1- +HETATM 65 H1 UNL 1 1.519 -1.476 -4.615 1.00 0.00 H +HETATM 66 H2 UNL 1 -1.048 -1.928 -2.404 1.00 0.00 H +HETATM 67 H3 UNL 1 -1.321 -3.643 -2.729 1.00 0.00 H +HETATM 68 H4 UNL 1 -0.146 -1.441 -0.503 1.00 0.00 H +HETATM 69 H5 UNL 1 1.083 -1.844 1.480 1.00 0.00 H +HETATM 70 H6 UNL 1 3.402 -2.476 0.706 1.00 0.00 H +HETATM 71 H7 UNL 1 2.739 -3.128 -0.764 1.00 0.00 H +HETATM 72 H8 UNL 1 3.167 -1.864 -2.612 1.00 0.00 H +HETATM 73 H9 UNL 1 3.394 2.405 -2.476 1.00 0.00 H +HETATM 74 H10 UNL 1 3.826 1.267 2.461 1.00 0.00 H +HETATM 75 H11 UNL 1 4.515 -0.186 1.674 1.00 0.00 H +HETATM 76 H12 UNL 1 2.649 -2.093 4.219 1.00 0.00 H +HETATM 77 H13 UNL 1 2.919 3.616 -0.601 1.00 0.00 H +HETATM 78 H14 UNL 1 3.536 2.864 0.842 1.00 0.00 H +HETATM 79 H15 UNL 1 2.386 4.236 2.351 1.00 0.00 H +HETATM 80 H16 UNL 1 -1.877 4.093 2.690 1.00 0.00 H +HETATM 81 H17 UNL 1 -2.440 2.741 -0.648 1.00 0.00 H +HETATM 82 H18 UNL 1 -3.164 3.400 0.745 1.00 0.00 H +HETATM 83 H19 UNL 1 -2.743 -2.441 -1.020 1.00 0.00 H +HETATM 84 H20 UNL 1 -3.402 -3.261 0.329 1.00 0.00 H +HETATM 85 H21 UNL 1 -1.999 -4.527 1.811 1.00 0.00 H +HETATM 86 H22 UNL 1 2.239 -4.301 1.790 1.00 0.00 H +HETATM 87 H23 UNL 1 -4.174 -2.162 2.285 1.00 0.00 H +HETATM 88 H24 UNL 1 -4.019 2.114 2.552 1.00 0.00 H +HETATM 89 H25 UNL 1 -3.862 1.096 -1.617 1.00 0.00 H +HETATM 90 H26 UNL 1 -2.371 1.467 -2.516 1.00 0.00 H +HETATM 91 H27 UNL 1 -4.138 -0.307 -4.831 1.00 0.00 H +HETATM 92 H28 UNL 1 -0.841 3.865 -2.046 1.00 0.00 H +HETATM 93 H29 UNL 1 0.907 4.014 -1.778 1.00 0.00 H +HETATM 94 H30 UNL 1 1.826 2.615 -4.560 1.00 0.00 H +CONECT 1 2 65 +CONECT 2 3 3 4 +CONECT 4 5 66 67 +CONECT 5 6 +CONECT 6 7 31 68 +CONECT 7 8 34 69 +CONECT 8 9 70 71 +CONECT 9 10 14 14 +CONECT 10 11 11 72 +CONECT 11 12 61 +CONECT 12 13 13 73 +CONECT 13 14 20 +CONECT 14 15 +CONECT 15 16 +CONECT 16 17 74 75 +CONECT 17 18 18 19 +CONECT 19 76 +CONECT 20 21 77 78 +CONECT 21 22 51 51 +CONECT 22 23 23 79 +CONECT 23 24 57 +CONECT 24 25 25 80 +CONECT 25 26 51 +CONECT 26 27 81 82 +CONECT 27 28 28 41 +CONECT 28 29 46 +CONECT 29 30 39 39 +CONECT 30 31 83 84 +CONECT 31 32 32 +CONECT 32 33 85 +CONECT 33 34 34 35 +CONECT 34 86 +CONECT 35 36 36 37 37 +CONECT 35 38 +CONECT 39 40 87 +CONECT 40 41 41 42 +CONECT 41 88 +CONECT 42 43 43 44 44 +CONECT 42 45 +CONECT 46 47 +CONECT 47 48 89 90 +CONECT 48 49 49 50 +CONECT 50 91 +CONECT 51 52 +CONECT 52 53 +CONECT 53 54 92 93 +CONECT 54 55 55 56 +CONECT 56 94 +CONECT 57 58 58 59 59 +CONECT 57 60 +CONECT 61 62 62 63 63 +CONECT 61 64 +END diff --git a/structures_3d/UHXQXUDSFMHEMT-UHFFFAOYSA-J.sdf b/structures_3d/UHXQXUDSFMHEMT-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1be3a347dc009a4e7f110c747ae05ea617bc9616 --- /dev/null +++ b/structures_3d/UHXQXUDSFMHEMT-UHFFFAOYSA-J.sdf @@ -0,0 +1,198 @@ + + RDKit 3D + + 94 98 0 0 0 0 0 0 0 0999 V2000 + 0.8014 -1.5075 -3.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2514 -2.7374 -3.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3941 -3.5802 -4.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5507 -2.8838 -2.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2497 -3.2559 -1.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0231 -2.5003 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2233 -2.5977 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5776 -2.3432 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7927 -0.9871 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1177 -0.9452 -2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3278 0.2748 -2.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2261 1.4681 -1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8902 1.4642 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7305 0.2237 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4504 0.1745 1.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6351 0.2196 2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4749 -0.5503 3.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9146 -0.2125 4.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8696 -1.7411 3.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7233 2.7979 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3962 3.1103 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4384 3.8854 1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2615 4.2684 2.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9798 3.8161 2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0662 3.0684 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4255 2.6449 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9233 1.2774 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6636 0.0689 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0210 -1.1918 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6370 -2.5125 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2728 -3.0667 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1389 -4.0802 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1567 -4.6270 1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2809 -3.9317 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3086 -6.1620 2.6088 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3699 -6.9091 1.9274 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0043 -6.8037 2.5191 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6668 -5.7279 3.9617 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8205 -1.2168 1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2111 -0.0241 2.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7287 1.2060 2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5078 -0.0587 3.7646 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2748 -1.2629 3.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2360 1.1891 3.5292 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7502 -0.1182 5.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1013 0.0664 -1.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9484 0.6628 -2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3994 -0.2625 -3.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3754 -1.4818 -3.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9415 0.4205 -4.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1268 2.7975 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0289 2.2645 -1.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1006 3.3035 -2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3427 2.7273 -3.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3150 1.8584 -3.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3984 3.3263 -3.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3887 5.4648 3.9594 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9842 5.6353 4.4233 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2950 4.8110 4.8978 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9479 6.6354 3.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6116 0.3432 -4.4634 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9814 -0.8756 -4.9798 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9215 1.5744 -4.8668 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0647 0.3902 -4.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5190 -1.4763 -4.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0479 -1.9278 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3206 -3.6432 -2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1463 -1.4412 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0827 -1.8439 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4023 -2.4763 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7390 -3.1277 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1669 -1.8643 -2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3941 2.4054 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8264 1.2674 2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5151 -0.1855 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6490 -2.0927 4.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9185 3.6162 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5364 2.8644 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3862 4.2363 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8772 4.0927 2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4400 2.7413 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1637 3.4001 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7428 -2.4406 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4015 -3.2609 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9990 -4.5270 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2389 -4.3008 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1744 -2.1622 2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0189 2.1137 2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8620 1.0960 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3711 1.4669 -2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1375 -0.3074 -4.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8415 3.8648 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9070 4.0142 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8260 2.6146 -4.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 13 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 33 35 1 0 + 35 36 2 0 + 35 37 2 0 + 35 38 1 0 + 29 39 2 0 + 39 40 1 0 + 40 41 2 0 + 40 42 1 0 + 42 43 2 0 + 42 44 2 0 + 42 45 1 0 + 28 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 48 50 1 0 + 25 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 2 0 + 54 56 1 0 + 23 57 1 0 + 57 58 2 0 + 57 59 2 0 + 57 60 1 0 + 11 61 1 0 + 61 62 2 0 + 61 63 2 0 + 61 64 1 0 + 31 6 1 0 + 34 7 1 0 + 14 9 2 0 + 51 21 2 0 + 41 27 1 0 + 1 65 1 0 + 4 66 1 0 + 4 67 1 0 + 6 68 1 0 + 7 69 1 0 + 8 70 1 0 + 8 71 1 0 + 10 72 1 0 + 12 73 1 0 + 16 74 1 0 + 16 75 1 0 + 19 76 1 0 + 20 77 1 0 + 20 78 1 0 + 22 79 1 0 + 24 80 1 0 + 26 81 1 0 + 26 82 1 0 + 30 83 1 0 + 30 84 1 0 + 32 85 1 0 + 34 86 1 0 + 39 87 1 0 + 41 88 1 0 + 47 89 1 0 + 47 90 1 0 + 50 91 1 0 + 53 92 1 0 + 53 93 1 0 + 56 94 1 0 +M CHG 4 38 -1 45 -1 60 -1 64 -1 +M END diff --git a/structures_3d/UHXQXUDSFMHEMT-UHFFFAOYSA-J.xyz b/structures_3d/UHXQXUDSFMHEMT-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3cac2bcebff179e0f219d8ebb79d3111f16e6510 --- /dev/null +++ b/structures_3d/UHXQXUDSFMHEMT-UHFFFAOYSA-J.xyz @@ -0,0 +1,96 @@ +94 + +O 0.801385 -1.507457 -3.920582 +C 0.251398 -2.737428 -3.845838 +O 0.394070 -3.580245 -4.721431 +C -0.550719 -2.883824 -2.563862 +O 0.249664 -3.255945 -1.450010 +C -0.023110 -2.500348 -0.252458 +C 1.223263 -2.597708 0.695805 +C 2.577632 -2.343250 -0.013024 +C 2.792721 -0.987063 -0.663576 +C 3.117749 -0.945222 -2.032842 +C 3.327842 0.274762 -2.671963 +C 3.226054 1.468145 -1.955675 +C 2.890192 1.464223 -0.590438 +C 2.730540 0.223740 0.055861 +O 2.450441 0.174534 1.397390 +C 3.635092 0.219559 2.192422 +C 3.474869 -0.550340 3.495724 +O 3.914550 -0.212456 4.586530 +O 2.869642 -1.741073 3.333740 +C 2.723311 2.797867 0.106992 +C 1.396190 3.110279 0.777064 +C 1.438371 3.885370 1.947635 +C 0.261535 4.268413 2.595683 +C -0.979787 3.816144 2.142090 +C -1.066165 3.068414 0.953435 +C -2.425536 2.644929 0.438575 +C -2.923333 1.277442 0.877567 +C -2.663615 0.068904 0.183047 +C -3.020956 -1.191816 0.719560 +C -2.636993 -2.512452 0.066291 +C -1.272798 -3.066689 0.433857 +C -1.138892 -4.080194 1.317929 +C 0.156729 -4.627041 1.683118 +C 1.280888 -3.931726 1.427342 +S 0.308563 -6.162039 2.608797 +O 1.369865 -6.909086 1.927384 +O -1.004338 -6.803744 2.519066 +O 0.666774 -5.727864 3.961672 +C -3.820451 -1.216830 1.876572 +C -4.211088 -0.024084 2.488683 +C -3.728738 1.206005 2.028639 +S -5.507770 -0.058672 3.764624 +O -6.274812 -1.262944 3.434428 +O -6.235951 1.189128 3.529181 +O -4.750202 -0.118203 5.009292 +O -2.101283 0.066420 -1.070463 +C -2.948380 0.662768 -2.048310 +C -3.399429 -0.262501 -3.165779 +O -3.375369 -1.481759 -3.219407 +O -3.941483 0.420529 -4.206669 +C 0.126791 2.797464 0.243402 +O 0.028870 2.264539 -1.020487 +C 0.100557 3.303532 -2.002473 +C 0.342662 2.727261 -3.386748 +O -0.315046 1.858385 -3.939542 +O 1.398448 3.326253 -3.992244 +S 0.388744 5.464850 3.959370 +O -0.984210 5.635280 4.423329 +O 1.294998 4.811015 4.897768 +O 0.947937 6.635390 3.282797 +S 3.611614 0.343207 -4.463417 +O 2.981409 -0.875553 -4.979794 +O 2.921497 1.574353 -4.866791 +O 5.064662 0.390249 -4.553466 +H 1.519011 -1.476256 -4.615436 +H -1.047882 -1.927801 -2.403864 +H -1.320585 -3.643164 -2.728719 +H -0.146338 -1.441162 -0.502572 +H 1.082680 -1.843891 1.479978 +H 3.402325 -2.476342 0.705640 +H 2.738986 -3.127706 -0.764387 +H 3.166861 -1.864255 -2.612210 +H 3.394123 2.405353 -2.475850 +H 3.826393 1.267375 2.460504 +H 4.515058 -0.185512 1.673584 +H 2.648958 -2.092675 4.218658 +H 2.918535 3.616227 -0.600952 +H 3.536450 2.864397 0.842485 +H 2.386181 4.236274 2.351276 +H -1.877222 4.092655 2.690405 +H -2.440023 2.741272 -0.648010 +H -3.163657 3.400062 0.745071 +H -2.742814 -2.440622 -1.020108 +H -3.401518 -3.260893 0.329255 +H -1.998956 -4.526967 1.810945 +H 2.238895 -4.300750 1.790270 +H -4.174419 -2.162168 2.284687 +H -4.018928 2.113708 2.552449 +H -3.862045 1.095952 -1.616847 +H -2.371117 1.466868 -2.515965 +H -4.137517 -0.307374 -4.831146 +H -0.841480 3.864813 -2.046218 +H 0.907013 4.014156 -1.778439 +H 1.825967 2.614632 -4.559858 diff --git a/structures_3d/UJCWXUAAARPKOM-UHFFFAOYSA-N.pdb b/structures_3d/UJCWXUAAARPKOM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..beca4d6b5f4514406d06c51cacaee07792ad8bce --- /dev/null +++ b/structures_3d/UJCWXUAAARPKOM-UHFFFAOYSA-N.pdb @@ -0,0 +1,57 @@ +HETATM 1 O1 UNL 1 5.020 3.245 -1.241 1.00 0.00 O +HETATM 2 C1 UNL 1 4.562 2.353 -0.538 1.00 0.00 C +HETATM 3 C2 UNL 1 3.130 1.984 -0.613 1.00 0.00 C +HETATM 4 C3 UNL 1 2.579 0.976 0.089 1.00 0.00 C +HETATM 5 N1 UNL 1 1.228 0.715 -0.133 1.00 0.00 N +HETATM 6 C4 UNL 1 0.450 -0.291 0.410 1.00 0.00 C +HETATM 7 O2 UNL 1 0.866 -1.125 1.211 1.00 0.00 O +HETATM 8 C5 UNL 1 -0.980 -0.347 -0.007 1.00 0.00 C +HETATM 9 C6 UNL 1 -1.807 -1.329 0.542 1.00 0.00 C +HETATM 10 C7 UNL 1 -3.158 -1.408 0.168 1.00 0.00 C +HETATM 11 C8 UNL 1 -4.015 -2.384 0.704 1.00 0.00 C +HETATM 12 C9 UNL 1 -5.351 -2.437 0.314 1.00 0.00 C +HETATM 13 C10 UNL 1 -5.835 -1.518 -0.610 1.00 0.00 C +HETATM 14 C11 UNL 1 -4.980 -0.548 -1.141 1.00 0.00 C +HETATM 15 C12 UNL 1 -3.644 -0.472 -0.771 1.00 0.00 C +HETATM 16 N2 UNL 1 -2.859 0.479 -1.309 1.00 0.00 N +HETATM 17 C13 UNL 1 -1.571 0.514 -0.917 1.00 0.00 C +HETATM 18 O3 UNL 1 -0.888 1.516 -1.531 1.00 0.00 O +HETATM 19 C14 UNL 1 3.390 0.117 1.062 1.00 0.00 C +HETATM 20 C15 UNL 1 4.841 0.475 1.206 1.00 0.00 C +HETATM 21 C16 UNL 1 5.422 1.579 0.374 1.00 0.00 C +HETATM 22 O4 UNL 1 5.125 1.769 1.767 1.00 0.00 O +HETATM 23 O5 UNL 1 2.810 0.169 2.361 1.00 0.00 O +HETATM 24 H1 UNL 1 2.559 2.593 -1.305 1.00 0.00 H +HETATM 25 H2 UNL 1 0.747 1.339 -0.782 1.00 0.00 H +HETATM 26 H3 UNL 1 -1.402 -2.036 1.264 1.00 0.00 H +HETATM 27 H4 UNL 1 -3.646 -3.108 1.428 1.00 0.00 H +HETATM 28 H5 UNL 1 -6.012 -3.194 0.731 1.00 0.00 H +HETATM 29 H6 UNL 1 -6.877 -1.552 -0.920 1.00 0.00 H +HETATM 30 H7 UNL 1 -5.370 0.166 -1.863 1.00 0.00 H +HETATM 31 H8 UNL 1 -1.612 1.894 -2.072 1.00 0.00 H +HETATM 32 H9 UNL 1 3.359 -0.923 0.713 1.00 0.00 H +HETATM 33 H10 UNL 1 5.458 -0.348 1.537 1.00 0.00 H +HETATM 34 H11 UNL 1 6.465 1.511 0.095 1.00 0.00 H +HETATM 35 H12 UNL 1 1.999 -0.376 2.293 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 21 +CONECT 3 4 4 24 +CONECT 4 5 19 +CONECT 5 6 25 +CONECT 6 7 7 8 +CONECT 8 9 9 17 +CONECT 9 10 26 +CONECT 10 11 11 15 +CONECT 11 12 27 +CONECT 12 13 13 28 +CONECT 13 14 29 +CONECT 14 15 15 30 +CONECT 15 16 +CONECT 16 17 17 +CONECT 17 18 +CONECT 18 31 +CONECT 19 20 23 32 +CONECT 20 21 22 33 +CONECT 21 22 34 +CONECT 23 35 +END diff --git a/structures_3d/UJCWXUAAARPKOM-UHFFFAOYSA-N.sdf b/structures_3d/UJCWXUAAARPKOM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..98290eab51f0a5333a6c087678d54688ab2f0bb3 --- /dev/null +++ b/structures_3d/UJCWXUAAARPKOM-UHFFFAOYSA-N.sdf @@ -0,0 +1,78 @@ + + RDKit 3D + + 35 38 0 0 0 0 0 0 0 0999 V2000 + 5.0197 3.2446 -1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5624 2.3529 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1304 1.9843 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5791 0.9761 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2284 0.7154 -0.1327 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4497 -0.2905 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8658 -1.1252 1.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9796 -0.3466 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8074 -1.3291 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1577 -1.4076 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0150 -2.3840 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3514 -2.4374 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8353 -1.5183 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9803 -0.5481 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6443 -0.4716 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8594 0.4792 -1.3086 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5714 0.5135 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8884 1.5158 -1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3899 0.1169 1.0615 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8408 0.4746 1.2062 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4216 1.5792 0.3738 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.1246 1.7694 1.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8096 0.1694 2.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5592 2.5927 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7468 1.3393 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4019 -2.0360 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6461 -3.1076 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0124 -3.1936 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8769 -1.5516 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3699 0.1662 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6115 1.8936 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3587 -0.9232 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4580 -0.3477 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4654 1.5112 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9988 -0.3763 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 4 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 19 23 1 0 + 21 2 1 0 + 17 8 1 0 + 22 20 1 0 + 15 10 1 0 + 3 24 1 0 + 5 25 1 0 + 9 26 1 0 + 11 27 1 0 + 12 28 1 0 + 13 29 1 0 + 14 30 1 0 + 18 31 1 0 + 19 32 1 6 + 20 33 1 1 + 21 34 1 1 + 23 35 1 0 +M END diff --git a/structures_3d/UJCWXUAAARPKOM-UHFFFAOYSA-N.xyz b/structures_3d/UJCWXUAAARPKOM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..988a65e4088432a8e13821622e2b32f9d9b13c65 --- /dev/null +++ b/structures_3d/UJCWXUAAARPKOM-UHFFFAOYSA-N.xyz @@ -0,0 +1,37 @@ +35 + +O 5.019721 3.244604 -1.241264 +C 4.562370 2.352883 -0.537529 +C 3.130352 1.984262 -0.612747 +C 2.579055 0.976099 0.089231 +N 1.228439 0.715399 -0.132718 +C 0.449706 -0.290510 0.410241 +O 0.865838 -1.125199 1.210879 +C -0.979642 -0.346563 -0.007321 +C -1.807353 -1.329079 0.541597 +C -3.157745 -1.407592 0.168034 +C -4.014976 -2.383999 0.703878 +C -5.351399 -2.437365 0.314073 +C -5.835301 -1.518258 -0.609842 +C -4.980268 -0.548068 -1.141133 +C -3.644305 -0.471606 -0.770618 +N -2.859396 0.479234 -1.308610 +C -1.571423 0.513509 -0.916873 +O -0.888389 1.515799 -1.531251 +C 3.389927 0.116878 1.061534 +C 4.840820 0.474616 1.206235 +C 5.421641 1.579242 0.373835 +O 5.124583 1.769381 1.767030 +O 2.809555 0.169413 2.360956 +H 2.559226 2.592668 -1.305348 +H 0.746835 1.339266 -0.781747 +H -1.401928 -2.036038 1.263612 +H -3.646097 -3.107552 1.428173 +H -6.012353 -3.193557 0.730778 +H -6.876902 -1.551593 -0.919902 +H -5.369882 0.166161 -1.862836 +H -1.611528 1.893587 -2.071706 +H 3.358652 -0.923240 0.712841 +H 5.457995 -0.347744 1.537062 +H 6.465403 1.511227 0.094631 +H 1.998769 -0.376264 2.292922 diff --git a/structures_3d/UJIBFCZHCFTJIW-UHFFFAOYSA-N.pdb b/structures_3d/UJIBFCZHCFTJIW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c46904339bd305711f3c97a04ad5e1763f00889f --- /dev/null +++ b/structures_3d/UJIBFCZHCFTJIW-UHFFFAOYSA-N.pdb @@ -0,0 +1,99 @@ +HETATM 1 C1 UNL 1 -6.831 0.291 -4.158 1.00 0.00 C +HETATM 2 O1 UNL 1 -6.416 -0.598 -3.114 1.00 0.00 O +HETATM 3 C2 UNL 1 -6.395 0.026 -1.898 1.00 0.00 C +HETATM 4 C3 UNL 1 -5.462 1.018 -1.606 1.00 0.00 C +HETATM 5 C4 UNL 1 -5.419 1.583 -0.323 1.00 0.00 C +HETATM 6 C5 UNL 1 -6.347 1.153 0.646 1.00 0.00 C +HETATM 7 C6 UNL 1 -7.274 0.152 0.346 1.00 0.00 C +HETATM 8 C7 UNL 1 -7.274 -0.429 -0.921 1.00 0.00 C +HETATM 9 O2 UNL 1 -8.183 -0.372 1.220 1.00 0.00 O +HETATM 10 C8 UNL 1 -8.579 0.452 2.310 1.00 0.00 C +HETATM 11 C9 UNL 1 -4.346 2.578 0.033 1.00 0.00 C +HETATM 12 N1 UNL 1 -3.062 1.865 0.280 1.00 0.00 N1+ +HETATM 13 C10 UNL 1 -2.843 1.274 1.478 1.00 0.00 C +HETATM 14 C11 UNL 1 -1.666 0.566 1.718 1.00 0.00 C +HETATM 15 C12 UNL 1 -0.696 0.450 0.719 1.00 0.00 C +HETATM 16 C13 UNL 1 -0.950 1.081 -0.503 1.00 0.00 C +HETATM 17 C14 UNL 1 -2.135 1.786 -0.701 1.00 0.00 C +HETATM 18 C15 UNL 1 0.541 -0.313 0.935 1.00 0.00 C +HETATM 19 C16 UNL 1 1.533 0.141 1.812 1.00 0.00 C +HETATM 20 C17 UNL 1 2.715 -0.581 1.969 1.00 0.00 C +HETATM 21 N2 UNL 1 2.919 -1.730 1.282 1.00 0.00 N1+ +HETATM 22 C18 UNL 1 1.969 -2.209 0.446 1.00 0.00 C +HETATM 23 C19 UNL 1 0.776 -1.513 0.255 1.00 0.00 C +HETATM 24 C20 UNL 1 4.216 -2.451 1.425 1.00 0.00 C +HETATM 25 C21 UNL 1 5.312 -1.699 0.716 1.00 0.00 C +HETATM 26 C22 UNL 1 6.433 -1.223 1.419 1.00 0.00 C +HETATM 27 C23 UNL 1 7.421 -0.492 0.756 1.00 0.00 C +HETATM 28 O3 UNL 1 8.538 0.041 1.335 1.00 0.00 O +HETATM 29 C24 UNL 1 8.927 -0.472 2.601 1.00 0.00 C +HETATM 30 C25 UNL 1 7.291 -0.224 -0.611 1.00 0.00 C +HETATM 31 C26 UNL 1 6.201 -0.709 -1.326 1.00 0.00 C +HETATM 32 C27 UNL 1 5.224 -1.452 -0.662 1.00 0.00 C +HETATM 33 O4 UNL 1 5.955 -0.525 -2.655 1.00 0.00 O +HETATM 34 C28 UNL 1 6.967 0.138 -3.410 1.00 0.00 C +HETATM 35 H1 UNL 1 -7.139 -0.317 -5.014 1.00 0.00 H +HETATM 36 H2 UNL 1 -7.686 0.909 -3.857 1.00 0.00 H +HETATM 37 H3 UNL 1 -5.993 0.926 -4.472 1.00 0.00 H +HETATM 38 H4 UNL 1 -4.763 1.320 -2.382 1.00 0.00 H +HETATM 39 H5 UNL 1 -6.324 1.583 1.641 1.00 0.00 H +HETATM 40 H6 UNL 1 -7.977 -1.227 -1.154 1.00 0.00 H +HETATM 41 H7 UNL 1 -7.771 0.541 3.044 1.00 0.00 H +HETATM 42 H8 UNL 1 -9.428 -0.034 2.804 1.00 0.00 H +HETATM 43 H9 UNL 1 -8.906 1.436 1.963 1.00 0.00 H +HETATM 44 H10 UNL 1 -4.195 3.305 -0.774 1.00 0.00 H +HETATM 45 H11 UNL 1 -4.590 3.144 0.939 1.00 0.00 H +HETATM 46 H12 UNL 1 -3.620 1.361 2.233 1.00 0.00 H +HETATM 47 H13 UNL 1 -1.527 0.089 2.688 1.00 0.00 H +HETATM 48 H14 UNL 1 -0.226 1.031 -1.315 1.00 0.00 H +HETATM 49 H15 UNL 1 -2.352 2.279 -1.645 1.00 0.00 H +HETATM 50 H16 UNL 1 1.409 1.073 2.362 1.00 0.00 H +HETATM 51 H17 UNL 1 3.513 -0.238 2.627 1.00 0.00 H +HETATM 52 H18 UNL 1 2.176 -3.138 -0.079 1.00 0.00 H +HETATM 53 H19 UNL 1 0.033 -1.918 -0.433 1.00 0.00 H +HETATM 54 H20 UNL 1 4.404 -2.543 2.501 1.00 0.00 H +HETATM 55 H21 UNL 1 4.114 -3.461 1.015 1.00 0.00 H +HETATM 56 H22 UNL 1 6.525 -1.416 2.485 1.00 0.00 H +HETATM 57 H23 UNL 1 8.237 -0.143 3.383 1.00 0.00 H +HETATM 58 H24 UNL 1 9.912 -0.065 2.833 1.00 0.00 H +HETATM 59 H25 UNL 1 9.009 -1.562 2.587 1.00 0.00 H +HETATM 60 H26 UNL 1 8.071 0.362 -1.090 1.00 0.00 H +HETATM 61 H27 UNL 1 4.391 -1.830 -1.254 1.00 0.00 H +HETATM 62 H28 UNL 1 7.911 -0.416 -3.381 1.00 0.00 H +HETATM 63 H29 UNL 1 6.632 0.176 -4.451 1.00 0.00 H +HETATM 64 H30 UNL 1 7.098 1.169 -3.068 1.00 0.00 H +CONECT 1 2 35 36 37 +CONECT 2 3 +CONECT 3 4 8 8 +CONECT 4 5 5 38 +CONECT 5 6 11 +CONECT 6 7 7 39 +CONECT 7 8 9 +CONECT 8 40 +CONECT 9 10 +CONECT 10 41 42 43 +CONECT 11 12 44 45 +CONECT 12 13 13 17 +CONECT 13 14 46 +CONECT 14 15 15 47 +CONECT 15 16 18 +CONECT 16 17 17 48 +CONECT 17 49 +CONECT 18 19 19 23 +CONECT 19 20 50 +CONECT 20 21 21 51 +CONECT 21 22 24 +CONECT 22 23 23 52 +CONECT 23 53 +CONECT 24 25 54 55 +CONECT 25 26 26 32 +CONECT 26 27 56 +CONECT 27 28 30 30 +CONECT 28 29 +CONECT 29 57 58 59 +CONECT 30 31 60 +CONECT 31 32 32 33 +CONECT 32 61 +CONECT 33 34 +CONECT 34 62 63 64 +END diff --git a/structures_3d/UJIBFCZHCFTJIW-UHFFFAOYSA-N.sdf b/structures_3d/UJIBFCZHCFTJIW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..94a1468be816c7d7b8099dbcd3909cfe311ea604 --- /dev/null +++ b/structures_3d/UJIBFCZHCFTJIW-UHFFFAOYSA-N.sdf @@ -0,0 +1,137 @@ + + RDKit 3D + + 64 67 0 0 0 0 0 0 0 0999 V2000 + -6.8313 0.2915 -4.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4158 -0.5977 -3.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3951 0.0257 -1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4622 1.0185 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4195 1.5832 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3466 1.1530 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2739 0.1516 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2742 -0.4288 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1826 -0.3724 1.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5790 0.4518 2.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3461 2.5784 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0616 1.8655 0.2804 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8429 1.2739 1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6656 0.5657 1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6965 0.4499 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9496 1.0806 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1352 1.7864 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5412 -0.3130 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5328 0.1406 1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7154 -0.5807 1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9189 -1.7304 1.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9685 -2.2093 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7763 -1.5126 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2163 -2.4508 1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3123 -1.6991 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4334 -1.2230 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4214 -0.4920 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5382 0.0410 1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9271 -0.4715 2.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2915 -0.2235 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2010 -0.7094 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2238 -1.4520 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9554 -0.5252 -2.6552 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9672 0.1378 -3.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1389 -0.3165 -5.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6863 0.9094 -3.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9932 0.9256 -4.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7634 1.3195 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3243 1.5833 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9766 -1.2270 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7712 0.5413 3.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4279 -0.0340 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9065 1.4359 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1946 3.3050 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5901 3.1444 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6200 1.3606 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5266 0.0892 2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2262 1.0311 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3525 2.2789 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4093 1.0734 2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5128 -0.2381 2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1758 -3.1383 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0328 -1.9181 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4040 -2.5432 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1141 -3.4611 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5249 -1.4159 2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2372 -0.1433 3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9123 -0.0652 2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0087 -1.5621 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0712 0.3624 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3906 -1.8295 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9113 -0.4162 -3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6321 0.1762 -4.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0982 1.1686 -3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 5 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 15 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 21 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 27 30 2 0 + 30 31 1 0 + 31 32 2 0 + 31 33 1 0 + 33 34 1 0 + 8 3 2 0 + 17 12 1 0 + 23 18 1 0 + 32 25 1 0 + 1 35 1 0 + 1 36 1 0 + 1 37 1 0 + 4 38 1 0 + 6 39 1 0 + 8 40 1 0 + 10 41 1 0 + 10 42 1 0 + 10 43 1 0 + 11 44 1 0 + 11 45 1 0 + 13 46 1 0 + 14 47 1 0 + 16 48 1 0 + 17 49 1 0 + 19 50 1 0 + 20 51 1 0 + 22 52 1 0 + 23 53 1 0 + 24 54 1 0 + 24 55 1 0 + 26 56 1 0 + 29 57 1 0 + 29 58 1 0 + 29 59 1 0 + 30 60 1 0 + 32 61 1 0 + 34 62 1 0 + 34 63 1 0 + 34 64 1 0 +M CHG 2 12 1 21 1 +M END diff --git a/structures_3d/UJIBFCZHCFTJIW-UHFFFAOYSA-N.xyz b/structures_3d/UJIBFCZHCFTJIW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d51934109bcf12d55707e37f7c7ab1d5b57f5262 --- /dev/null +++ b/structures_3d/UJIBFCZHCFTJIW-UHFFFAOYSA-N.xyz @@ -0,0 +1,66 @@ +64 + +C -6.831256 0.291470 -4.157975 +O -6.415751 -0.597725 -3.113986 +C -6.395058 0.025664 -1.897977 +C -5.462154 1.018457 -1.606275 +C -5.419469 1.583173 -0.322593 +C -6.346590 1.153035 0.645965 +C -7.273886 0.151646 0.346129 +C -7.274188 -0.428818 -0.921091 +O -8.182587 -0.372434 1.220406 +C -8.579032 0.451803 2.310091 +C -4.346136 2.578400 0.032827 +N -3.061630 1.865463 0.280397 +C -2.842939 1.273921 1.477690 +C -1.665626 0.565661 1.718217 +C -0.696478 0.449920 0.719007 +C -0.949554 1.080576 -0.502688 +C -2.135161 1.786369 -0.700628 +C 0.541169 -0.312965 0.934732 +C 1.532784 0.140635 1.811654 +C 2.715366 -0.580669 1.969026 +N 2.918912 -1.730373 1.282495 +C 1.968504 -2.209331 0.446323 +C 0.776285 -1.512567 0.254646 +C 4.216255 -2.450799 1.425211 +C 5.312320 -1.699066 0.716076 +C 6.433434 -1.222956 1.419013 +C 7.421423 -0.491980 0.755931 +O 8.538178 0.040962 1.335397 +C 8.927139 -0.471546 2.601272 +C 7.291482 -0.223525 -0.611081 +C 6.201046 -0.709378 -1.325834 +C 5.223775 -1.451980 -0.661895 +O 5.955384 -0.525154 -2.655176 +C 6.967155 0.137810 -3.410226 +H -7.138932 -0.316509 -5.014053 +H -7.686271 0.909389 -3.856672 +H -5.993239 0.925599 -4.471925 +H -4.763358 1.319524 -2.381967 +H -6.324320 1.583305 1.641331 +H -7.976608 -1.227034 -1.154397 +H -7.771202 0.541297 3.043977 +H -9.427914 -0.033998 2.803509 +H -8.906470 1.435899 1.962616 +H -4.194580 3.305038 -0.773706 +H -4.590137 3.144443 0.939121 +H -3.619976 1.360631 2.232660 +H -1.526639 0.089183 2.687884 +H -0.226180 1.031145 -1.315493 +H -2.352457 2.278943 -1.644930 +H 1.409255 1.073358 2.362087 +H 3.512768 -0.238133 2.626709 +H 2.175791 -3.138261 -0.078695 +H 0.032835 -1.918058 -0.433125 +H 4.403987 -2.543198 2.501188 +H 4.114075 -3.461143 1.015358 +H 6.524876 -1.415899 2.484550 +H 8.237167 -0.143263 3.383181 +H 9.912270 -0.065218 2.833419 +H 9.008659 -1.562083 2.586679 +H 8.071215 0.362366 -1.089784 +H 4.390647 -1.829538 -1.253997 +H 7.911256 -0.416207 -3.380865 +H 6.632137 0.176157 -4.450974 +H 7.098231 1.168565 -3.067794 diff --git a/structures_3d/UJNFDSOJKNOBIA-UHFFFAOYSA-M.pdb b/structures_3d/UJNFDSOJKNOBIA-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9c8dddab97840a76a5c3356d6d7880415fb9df1c --- /dev/null +++ b/structures_3d/UJNFDSOJKNOBIA-UHFFFAOYSA-M.pdb @@ -0,0 +1,57 @@ +HETATM 1 I1 UNL 1 0.000 0.000 0.000 1.00 0.00 I1- +HETATM 2 C1 UNL 1 -6.020 -1.064 -0.608 1.00 0.00 C +HETATM 3 N1 UNL 1 -5.133 0.010 -0.203 1.00 0.00 N +HETATM 4 C2 UNL 1 -3.715 -0.109 -0.204 1.00 0.00 C +HETATM 5 C3 UNL 1 -2.900 0.938 0.189 1.00 0.00 C +HETATM 6 C4 UNL 1 -1.534 0.833 0.192 1.00 0.00 C +HETATM 7 C5 UNL 1 -0.895 -0.323 -0.199 1.00 0.00 C +HETATM 8 C6 UNL 1 0.553 -0.479 -0.213 1.00 0.00 C +HETATM 9 C7 UNL 1 1.410 0.437 0.136 1.00 0.00 C +HETATM 10 C8 UNL 1 2.856 0.290 0.126 1.00 0.00 C +HETATM 11 C9 UNL 1 3.704 1.335 0.519 1.00 0.00 C +HETATM 12 C10 UNL 1 5.067 1.209 0.514 1.00 0.00 C +HETATM 13 N2 UNL 1 5.654 0.067 0.127 1.00 0.00 N1+ +HETATM 14 C11 UNL 1 4.884 -0.979 -0.265 1.00 0.00 C +HETATM 15 C12 UNL 1 3.501 -0.868 -0.265 1.00 0.00 C +HETATM 16 C13 UNL 1 7.099 -0.066 0.121 1.00 0.00 C +HETATM 17 C14 UNL 1 -1.722 -1.370 -0.593 1.00 0.00 C +HETATM 18 C15 UNL 1 -3.097 -1.267 -0.596 1.00 0.00 C +HETATM 19 C16 UNL 1 -5.717 1.273 0.227 1.00 0.00 C +HETATM 20 H1 UNL 1 -6.995 -1.009 -0.045 1.00 0.00 H +HETATM 21 H2 UNL 1 -5.634 -2.072 -0.400 1.00 0.00 H +HETATM 22 H3 UNL 1 -6.226 -0.998 -1.708 1.00 0.00 H +HETATM 23 H4 UNL 1 -3.405 1.852 0.498 1.00 0.00 H +HETATM 24 H5 UNL 1 -0.972 1.694 0.512 1.00 0.00 H +HETATM 25 H6 UNL 1 0.943 -1.435 -0.539 1.00 0.00 H +HETATM 26 H7 UNL 1 1.023 1.394 0.463 1.00 0.00 H +HETATM 27 H8 UNL 1 3.280 2.269 0.838 1.00 0.00 H +HETATM 28 H9 UNL 1 5.675 2.069 0.836 1.00 0.00 H +HETATM 29 H10 UNL 1 5.360 -1.901 -0.577 1.00 0.00 H +HETATM 30 H11 UNL 1 2.944 -1.725 -0.585 1.00 0.00 H +HETATM 31 H12 UNL 1 7.365 -1.064 0.540 1.00 0.00 H +HETATM 32 H13 UNL 1 7.426 0.021 -0.922 1.00 0.00 H +HETATM 33 H14 UNL 1 7.568 0.688 0.790 1.00 0.00 H +HETATM 34 H15 UNL 1 -1.263 -2.292 -0.906 1.00 0.00 H +HETATM 35 H16 UNL 1 -3.662 -2.136 -0.919 1.00 0.00 H +HETATM 36 H17 UNL 1 -5.306 2.070 -0.436 1.00 0.00 H +HETATM 37 H18 UNL 1 -5.310 1.461 1.255 1.00 0.00 H +HETATM 38 H19 UNL 1 -6.805 1.246 0.261 1.00 0.00 H +CONECT 2 3 20 21 22 +CONECT 3 4 19 +CONECT 4 5 18 18 +CONECT 5 6 6 23 +CONECT 6 7 24 +CONECT 7 8 17 17 +CONECT 8 9 9 25 +CONECT 9 10 26 +CONECT 10 11 11 15 +CONECT 11 12 27 +CONECT 12 13 13 28 +CONECT 13 14 16 +CONECT 14 15 15 29 +CONECT 15 30 +CONECT 16 31 32 33 +CONECT 17 18 34 +CONECT 18 35 +CONECT 19 36 37 38 +END diff --git a/structures_3d/UJNFDSOJKNOBIA-UHFFFAOYSA-M.sdf b/structures_3d/UJNFDSOJKNOBIA-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f6e3bf1b18fa550d2c1ef5073cae608d6740d5b7 --- /dev/null +++ b/structures_3d/UJNFDSOJKNOBIA-UHFFFAOYSA-M.sdf @@ -0,0 +1,82 @@ + + RDKit 3D + + 38 38 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0199 -1.0642 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1332 0.0097 -0.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7150 -0.1088 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8997 0.9377 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5335 0.8335 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8954 -0.3227 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5528 -0.4791 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4095 0.4366 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8559 0.2901 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7044 1.3347 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0672 1.2089 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6539 0.0670 0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8839 -0.9794 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5014 -0.8679 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0991 -0.0659 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7220 -1.3701 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0975 -1.2673 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7170 1.2732 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9955 -1.0087 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6337 -2.0721 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2258 -0.9981 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4051 1.8519 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9716 1.6942 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9430 -1.4351 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0228 1.3940 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2805 2.2693 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6745 2.0688 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3599 -1.9005 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9436 -1.7254 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3652 -1.0637 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4257 0.0215 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5679 0.6884 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2634 -2.2915 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6620 -2.1358 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3056 2.0696 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3105 1.4613 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8047 1.2460 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 13 16 1 0 + 7 17 2 0 + 17 18 1 0 + 3 19 1 0 + 18 4 2 0 + 15 10 1 0 + 2 20 1 0 + 2 21 1 0 + 2 22 1 0 + 5 23 1 0 + 6 24 1 0 + 8 25 1 0 + 9 26 1 0 + 11 27 1 0 + 12 28 1 0 + 14 29 1 0 + 15 30 1 0 + 16 31 1 0 + 16 32 1 0 + 16 33 1 0 + 17 34 1 0 + 18 35 1 0 + 19 36 1 0 + 19 37 1 0 + 19 38 1 0 +M CHG 2 1 -1 13 1 +M END diff --git a/structures_3d/UJNFDSOJKNOBIA-UHFFFAOYSA-M.xyz b/structures_3d/UJNFDSOJKNOBIA-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..600edc1c0cfa09e91dfa7b2c2bb2b1bf6ffd29d5 --- /dev/null +++ b/structures_3d/UJNFDSOJKNOBIA-UHFFFAOYSA-M.xyz @@ -0,0 +1,40 @@ +38 + +I 0.000000 0.000000 0.000000 +C -6.019891 -1.064185 -0.608248 +N -5.133219 0.009696 -0.203029 +C -3.715036 -0.108832 -0.204211 +C -2.899700 0.937685 0.189299 +C -1.533528 0.833491 0.191684 +C -0.895368 -0.322746 -0.198885 +C 0.552754 -0.479134 -0.212610 +C 1.409524 0.436609 0.135854 +C 2.855937 0.290060 0.125555 +C 3.704437 1.334722 0.519388 +C 5.067198 1.208916 0.514014 +N 5.653895 0.067009 0.126989 +C 4.883866 -0.979444 -0.265225 +C 3.501406 -0.867898 -0.265460 +C 7.099096 -0.065900 0.121461 +C -1.722005 -1.370092 -0.593012 +C -3.097474 -1.267333 -0.596172 +C -5.716981 1.273249 0.227036 +H -6.995470 -1.008659 -0.045001 +H -5.633721 -2.072141 -0.399986 +H -6.225831 -0.998136 -1.707852 +H -3.405098 1.851879 0.498085 +H -0.971609 1.694222 0.512215 +H 0.942996 -1.435087 -0.539490 +H 1.022752 1.393973 0.463331 +H 3.280498 2.269339 0.837767 +H 5.674502 2.068769 0.835561 +H 5.359920 -1.900550 -0.577332 +H 2.943558 -1.725392 -0.584752 +H 7.365159 -1.063675 0.539995 +H 7.425676 0.021473 -0.921521 +H 7.567919 0.688428 0.789807 +H -1.263408 -2.291521 -0.905698 +H -3.662038 -2.135755 -0.919497 +H -5.305556 2.069635 -0.436000 +H -5.310462 1.461313 1.254764 +H -6.804696 1.246009 0.260783 diff --git a/structures_3d/UKNPVQUVWVIYIO-UHFFFAOYSA-N.pdb b/structures_3d/UKNPVQUVWVIYIO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a16e8cf07a9a58765db9ba39f39e60b9f10fae08 --- /dev/null +++ b/structures_3d/UKNPVQUVWVIYIO-UHFFFAOYSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 -4.276 -1.040 1.347 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.069 -1.235 0.812 1.00 0.00 C +HETATM 3 N1 UNL 1 -2.335 -0.236 0.200 1.00 0.00 N +HETATM 4 C3 UNL 1 -2.682 1.103 0.035 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.649 1.717 -0.619 1.00 0.00 C +HETATM 6 N2 UNL 1 -0.685 0.753 -0.842 1.00 0.00 N1+ +HETATM 7 C5 UNL 1 -1.114 -0.419 -0.347 1.00 0.00 C +HETATM 8 C6 UNL 1 0.598 0.953 -1.523 1.00 0.00 C +HETATM 9 C7 UNL 1 1.699 0.327 -0.709 1.00 0.00 C +HETATM 10 C8 UNL 1 2.441 -0.749 -1.220 1.00 0.00 C +HETATM 11 C9 UNL 1 3.449 -1.337 -0.456 1.00 0.00 C +HETATM 12 C10 UNL 1 3.727 -0.858 0.822 1.00 0.00 C +HETATM 13 C11 UNL 1 3.002 0.213 1.339 1.00 0.00 C +HETATM 14 C12 UNL 1 1.994 0.805 0.578 1.00 0.00 C +HETATM 15 H1 UNL 1 -4.797 -1.874 1.813 1.00 0.00 H +HETATM 16 H2 UNL 1 -4.799 -0.094 1.356 1.00 0.00 H +HETATM 17 H3 UNL 1 -2.615 -2.225 0.847 1.00 0.00 H +HETATM 18 H4 UNL 1 -3.624 1.476 0.399 1.00 0.00 H +HETATM 19 H5 UNL 1 -1.478 2.726 -0.955 1.00 0.00 H +HETATM 20 H6 UNL 1 -0.574 -1.358 -0.377 1.00 0.00 H +HETATM 21 H7 UNL 1 0.519 0.500 -2.517 1.00 0.00 H +HETATM 22 H8 UNL 1 0.790 2.024 -1.651 1.00 0.00 H +HETATM 23 H9 UNL 1 2.254 -1.136 -2.220 1.00 0.00 H +HETATM 24 H10 UNL 1 4.029 -2.166 -0.859 1.00 0.00 H +HETATM 25 H11 UNL 1 4.520 -1.314 1.413 1.00 0.00 H +HETATM 26 H12 UNL 1 3.231 0.590 2.333 1.00 0.00 H +HETATM 27 H13 UNL 1 1.443 1.645 0.999 1.00 0.00 H +CONECT 1 2 2 15 16 +CONECT 2 3 17 +CONECT 3 4 7 +CONECT 4 5 5 18 +CONECT 5 6 19 +CONECT 6 7 7 8 +CONECT 7 20 +CONECT 8 9 21 22 +CONECT 9 10 10 14 +CONECT 10 11 23 +CONECT 11 12 12 24 +CONECT 12 13 25 +CONECT 13 14 14 26 +CONECT 14 27 +END diff --git a/structures_3d/UKNPVQUVWVIYIO-UHFFFAOYSA-N.sdf b/structures_3d/UKNPVQUVWVIYIO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7e0eb0019a945b7bc3e40781647578ff7c6bd149 --- /dev/null +++ b/structures_3d/UKNPVQUVWVIYIO-UHFFFAOYSA-N.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 27 28 0 0 0 0 0 0 0 0999 V2000 + -4.2763 -1.0405 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0690 -1.2353 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3350 -0.2359 0.2003 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6824 1.1033 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6487 1.7168 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6851 0.7530 -0.8416 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1142 -0.4188 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5975 0.9531 -1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6988 0.3268 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4411 -0.7485 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4494 -1.3375 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7275 -0.8585 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0020 0.2126 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9935 0.8047 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7965 -1.8737 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7995 -0.0940 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6146 -2.2248 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6241 1.4760 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4776 2.7257 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5735 -1.3583 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5192 0.5000 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7901 2.0241 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2538 -1.1361 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0290 -2.1659 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5198 -1.3139 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2313 0.5904 2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4435 1.6446 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 7 3 1 0 + 14 9 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 4 18 1 0 + 5 19 1 0 + 7 20 1 0 + 8 21 1 0 + 8 22 1 0 + 10 23 1 0 + 11 24 1 0 + 12 25 1 0 + 13 26 1 0 + 14 27 1 0 +M CHG 1 6 1 +M END diff --git a/structures_3d/UKNPVQUVWVIYIO-UHFFFAOYSA-N.xyz b/structures_3d/UKNPVQUVWVIYIO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..05d0801ae979eef305324c68b7ecb7712ce0aa5f --- /dev/null +++ b/structures_3d/UKNPVQUVWVIYIO-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C -4.276320 -1.040499 1.346792 +C -3.068986 -1.235312 0.812177 +N -2.335044 -0.235924 0.200273 +C -2.682371 1.103340 0.035018 +C -1.648723 1.716841 -0.619265 +N -0.685117 0.752951 -0.841631 +C -1.114248 -0.418847 -0.347053 +C 0.597549 0.953133 -1.522858 +C 1.698820 0.326801 -0.708858 +C 2.441142 -0.748525 -1.220437 +C 3.449381 -1.337497 -0.455911 +C 3.727499 -0.858484 0.822476 +C 3.002019 0.212650 1.338975 +C 1.993548 0.804732 0.578125 +H -4.796543 -1.873722 1.813395 +H -4.799456 -0.094045 1.356495 +H -2.614648 -2.224783 0.846899 +H -3.624113 1.476007 0.398997 +H -1.477592 2.725683 -0.954695 +H -0.573507 -1.358277 -0.376734 +H 0.519212 0.500008 -2.517326 +H 0.790095 2.024059 -1.650654 +H 2.253804 -1.136130 -2.220498 +H 4.028982 -2.165870 -0.859030 +H 4.519841 -1.313906 1.413287 +H 3.231279 0.590419 2.333407 +H 1.443496 1.644574 0.998636 diff --git a/structures_3d/ULBNSEQVLCWACO-UHFFFAOYSA-J.pdb b/structures_3d/ULBNSEQVLCWACO-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aba3128815318c00b7d994c8674d7e39fb7126e4 --- /dev/null +++ b/structures_3d/ULBNSEQVLCWACO-UHFFFAOYSA-J.pdb @@ -0,0 +1,282 @@ +HETATM 1 NA1 UNL 1 -16.448 5.894 -1.099 1.00 0.00 NA +HETATM 2 O1 UNL 1 -16.067 4.189 -2.183 1.00 0.00 O +HETATM 3 S1 UNL 1 -14.830 3.358 -1.307 1.00 0.00 S +HETATM 4 O2 UNL 1 -14.567 2.104 -2.029 1.00 0.00 O +HETATM 5 O3 UNL 1 -15.488 3.156 0.057 1.00 0.00 O +HETATM 6 C1 UNL 1 -13.534 4.467 -1.122 1.00 0.00 C +HETATM 7 C2 UNL 1 -12.228 4.110 -0.489 1.00 0.00 C +HETATM 8 C3 UNL 1 -11.395 3.083 -1.102 1.00 0.00 C +HETATM 9 O4 UNL 1 -11.526 1.733 -1.071 1.00 0.00 O +HETATM 10 C4 UNL 1 -11.268 0.790 -0.132 1.00 0.00 C +HETATM 11 C5 UNL 1 -9.989 0.170 -0.263 1.00 0.00 C +HETATM 12 C6 UNL 1 -9.246 0.676 -1.450 1.00 0.00 C +HETATM 13 N1 UNL 1 -7.837 0.851 -1.149 1.00 0.00 N +HETATM 14 C7 UNL 1 -6.817 1.033 -2.126 1.00 0.00 C +HETATM 15 O5 UNL 1 -6.947 1.323 -3.342 1.00 0.00 O +HETATM 16 N2 UNL 1 -5.585 0.812 -1.423 1.00 0.00 N +HETATM 17 C8 UNL 1 -5.841 1.258 -0.066 1.00 0.00 C +HETATM 18 C9 UNL 1 -7.252 0.852 0.190 1.00 0.00 C +HETATM 19 N3 UNL 1 -7.135 -0.520 0.661 1.00 0.00 N +HETATM 20 C10 UNL 1 -8.222 -1.493 0.605 1.00 0.00 C +HETATM 21 C11 UNL 1 -9.562 -0.795 0.594 1.00 0.00 C +HETATM 22 C12 UNL 1 -10.325 -1.264 1.665 1.00 0.00 C +HETATM 23 C13 UNL 1 -11.574 -0.660 1.796 1.00 0.00 C +HETATM 24 C14 UNL 1 -11.996 0.325 0.914 1.00 0.00 C +HETATM 25 C15 UNL 1 -13.228 0.866 1.135 1.00 0.00 C +HETATM 26 C16 UNL 1 -14.082 0.522 2.149 1.00 0.00 C +HETATM 27 C17 UNL 1 -13.663 -0.455 3.024 1.00 0.00 C +HETATM 28 C18 UNL 1 -12.424 -1.033 2.843 1.00 0.00 C +HETATM 29 O6 UNL 1 -9.951 -2.217 2.531 1.00 0.00 O +HETATM 30 C19 UNL 1 -10.192 -3.562 2.503 1.00 0.00 C +HETATM 31 C20 UNL 1 -9.758 -4.409 1.373 1.00 0.00 C +HETATM 32 C21 UNL 1 -10.342 -4.201 0.033 1.00 0.00 C +HETATM 33 S2 UNL 1 -12.103 -4.456 -0.027 1.00 0.00 S +HETATM 34 O7 UNL 1 -12.873 -3.388 0.683 1.00 0.00 O +HETATM 35 O8 UNL 1 -12.479 -4.314 -1.498 1.00 0.00 O +HETATM 36 O9 UNL 1 -12.547 -5.998 0.414 1.00 0.00 O +HETATM 37 NA2 UNL 1 -14.421 -6.343 -0.362 1.00 0.00 NA +HETATM 38 C22 UNL 1 -5.831 -0.724 1.160 1.00 0.00 C +HETATM 39 O10 UNL 1 -5.415 -1.764 1.700 1.00 0.00 O +HETATM 40 N4 UNL 1 -5.095 0.498 0.920 1.00 0.00 N +HETATM 41 C23 UNL 1 -3.871 0.681 1.657 1.00 0.00 C +HETATM 42 N5 UNL 1 -2.740 0.962 0.758 1.00 0.00 N +HETATM 43 C24 UNL 1 -2.527 1.102 -0.654 1.00 0.00 C +HETATM 44 N6 UNL 1 -3.281 0.153 -1.444 1.00 0.00 N +HETATM 45 C25 UNL 1 -4.489 0.242 -2.202 1.00 0.00 C +HETATM 46 C26 UNL 1 -2.558 -1.091 -1.369 1.00 0.00 C +HETATM 47 O11 UNL 1 -3.027 -2.213 -1.644 1.00 0.00 O +HETATM 48 N7 UNL 1 -1.232 -0.827 -0.934 1.00 0.00 N +HETATM 49 C27 UNL 1 -1.118 0.604 -0.858 1.00 0.00 C +HETATM 50 N8 UNL 1 -0.464 1.051 0.345 1.00 0.00 N +HETATM 51 C28 UNL 1 -1.448 1.167 1.357 1.00 0.00 C +HETATM 52 O12 UNL 1 -1.218 1.408 2.563 1.00 0.00 O +HETATM 53 C29 UNL 1 0.928 1.362 0.620 1.00 0.00 C +HETATM 54 N9 UNL 1 1.763 0.864 -0.476 1.00 0.00 N +HETATM 55 C30 UNL 1 1.639 -0.268 -1.376 1.00 0.00 C +HETATM 56 N10 UNL 1 1.080 -1.428 -0.759 1.00 0.00 N +HETATM 57 C31 UNL 1 -0.309 -1.901 -0.666 1.00 0.00 C +HETATM 58 C32 UNL 1 2.118 -2.175 -0.169 1.00 0.00 C +HETATM 59 O13 UNL 1 1.970 -3.241 0.502 1.00 0.00 O +HETATM 60 N11 UNL 1 3.380 -1.525 -0.456 1.00 0.00 N +HETATM 61 C33 UNL 1 3.099 -0.692 -1.596 1.00 0.00 C +HETATM 62 C34 UNL 1 3.152 -1.387 -2.912 1.00 0.00 C +HETATM 63 N12 UNL 1 3.736 0.594 -1.545 1.00 0.00 N +HETATM 64 C35 UNL 1 2.956 1.541 -0.828 1.00 0.00 C +HETATM 65 O14 UNL 1 3.202 2.738 -0.530 1.00 0.00 O +HETATM 66 C36 UNL 1 5.001 1.075 -2.077 1.00 0.00 C +HETATM 67 N13 UNL 1 6.006 0.548 -1.158 1.00 0.00 N +HETATM 68 C37 UNL 1 6.497 -0.757 -0.909 1.00 0.00 C +HETATM 69 N14 UNL 1 5.760 -1.559 0.030 1.00 0.00 N +HETATM 70 C38 UNL 1 4.433 -1.903 0.445 1.00 0.00 C +HETATM 71 C39 UNL 1 6.793 -2.239 0.793 1.00 0.00 C +HETATM 72 O15 UNL 1 6.742 -3.378 1.318 1.00 0.00 O +HETATM 73 N15 UNL 1 7.907 -1.336 0.832 1.00 0.00 N +HETATM 74 C40 UNL 1 7.860 -0.473 -0.304 1.00 0.00 C +HETATM 75 C41 UNL 1 8.897 -0.672 -1.354 1.00 0.00 C +HETATM 76 N16 UNL 1 7.821 0.940 0.129 1.00 0.00 N +HETATM 77 C42 UNL 1 6.621 1.538 -0.345 1.00 0.00 C +HETATM 78 O16 UNL 1 6.260 2.698 -0.056 1.00 0.00 O +HETATM 79 C43 UNL 1 8.799 1.667 0.906 1.00 0.00 C +HETATM 80 C44 UNL 1 10.005 0.829 1.082 1.00 0.00 C +HETATM 81 C45 UNL 1 10.077 -0.489 1.505 1.00 0.00 C +HETATM 82 C46 UNL 1 8.903 -1.307 1.903 1.00 0.00 C +HETATM 83 C47 UNL 1 11.248 -1.192 1.635 1.00 0.00 C +HETATM 84 O17 UNL 1 11.420 -2.466 2.034 1.00 0.00 O +HETATM 85 C48 UNL 1 11.497 -3.684 1.397 1.00 0.00 C +HETATM 86 C49 UNL 1 10.333 -4.170 0.620 1.00 0.00 C +HETATM 87 C50 UNL 1 10.612 -5.477 -0.063 1.00 0.00 C +HETATM 88 S3 UNL 1 11.032 -6.768 1.062 1.00 0.00 S +HETATM 89 O18 UNL 1 10.021 -6.879 2.134 1.00 0.00 O +HETATM 90 O19 UNL 1 12.381 -6.488 1.724 1.00 0.00 O +HETATM 91 O20 UNL 1 11.286 -8.221 0.227 1.00 0.00 O +HETATM 92 NA3 UNL 1 9.520 -8.764 -0.613 1.00 0.00 NA +HETATM 93 C51 UNL 1 12.415 -0.475 1.302 1.00 0.00 C +HETATM 94 C52 UNL 1 12.367 0.832 0.880 1.00 0.00 C +HETATM 95 C53 UNL 1 11.151 1.505 0.764 1.00 0.00 C +HETATM 96 O21 UNL 1 11.232 2.821 0.331 1.00 0.00 O +HETATM 97 C54 UNL 1 11.139 3.218 -0.988 1.00 0.00 C +HETATM 98 C55 UNL 1 11.326 4.675 -1.230 1.00 0.00 C +HETATM 99 C56 UNL 1 10.456 5.649 -0.562 1.00 0.00 C +HETATM 100 S4 UNL 1 10.543 5.808 1.171 1.00 0.00 S +HETATM 101 O22 UNL 1 10.204 4.561 1.887 1.00 0.00 O +HETATM 102 O23 UNL 1 9.559 6.871 1.669 1.00 0.00 O +HETATM 103 O24 UNL 1 12.096 6.258 1.686 1.00 0.00 O +HETATM 104 NA4 UNL 1 12.707 7.927 0.691 1.00 0.00 NA +HETATM 105 C57 UNL 1 13.547 1.492 0.569 1.00 0.00 C +HETATM 106 C58 UNL 1 14.785 0.893 0.663 1.00 0.00 C +HETATM 107 C59 UNL 1 14.834 -0.411 1.084 1.00 0.00 C +HETATM 108 C60 UNL 1 13.665 -1.092 1.402 1.00 0.00 C +HETATM 109 C61 UNL 1 6.692 -1.574 -2.168 1.00 0.00 C +HETATM 110 C62 UNL 1 -2.573 2.508 -1.165 1.00 0.00 C +HETATM 111 C63 UNL 1 -7.967 1.726 1.162 1.00 0.00 C +HETATM 112 C64 UNL 1 -5.716 2.740 0.084 1.00 0.00 C +HETATM 113 H1 UNL 1 -13.948 5.363 -0.532 1.00 0.00 H +HETATM 114 H2 UNL 1 -13.308 5.016 -2.123 1.00 0.00 H +HETATM 115 H3 UNL 1 -11.628 5.086 -0.527 1.00 0.00 H +HETATM 116 H4 UNL 1 -12.347 3.983 0.631 1.00 0.00 H +HETATM 117 H5 UNL 1 -10.309 3.341 -0.727 1.00 0.00 H +HETATM 118 H6 UNL 1 -11.247 3.446 -2.204 1.00 0.00 H +HETATM 119 H7 UNL 1 -9.267 -0.204 -2.176 1.00 0.00 H +HETATM 120 H8 UNL 1 -9.719 1.490 -1.979 1.00 0.00 H +HETATM 121 H9 UNL 1 -8.059 -2.120 -0.266 1.00 0.00 H +HETATM 122 H10 UNL 1 -8.114 -2.087 1.533 1.00 0.00 H +HETATM 123 H11 UNL 1 -13.539 1.627 0.455 1.00 0.00 H +HETATM 124 H12 UNL 1 -15.041 1.021 2.226 1.00 0.00 H +HETATM 125 H13 UNL 1 -14.293 -0.764 3.838 1.00 0.00 H +HETATM 126 H14 UNL 1 -12.144 -1.792 3.566 1.00 0.00 H +HETATM 127 H15 UNL 1 -11.290 -3.803 2.683 1.00 0.00 H +HETATM 128 H16 UNL 1 -9.693 -4.010 3.436 1.00 0.00 H +HETATM 129 H17 UNL 1 -9.965 -5.497 1.642 1.00 0.00 H +HETATM 130 H18 UNL 1 -8.637 -4.417 1.242 1.00 0.00 H +HETATM 131 H19 UNL 1 -10.126 -3.296 -0.512 1.00 0.00 H +HETATM 132 H20 UNL 1 -9.929 -5.033 -0.635 1.00 0.00 H +HETATM 133 H21 UNL 1 -3.690 -0.222 2.260 1.00 0.00 H +HETATM 134 H22 UNL 1 -4.009 1.561 2.295 1.00 0.00 H +HETATM 135 H23 UNL 1 -4.741 -0.757 -2.626 1.00 0.00 H +HETATM 136 H24 UNL 1 -4.303 0.890 -3.099 1.00 0.00 H +HETATM 137 H25 UNL 1 -0.759 1.073 -1.786 1.00 0.00 H +HETATM 138 H26 UNL 1 1.058 2.459 0.622 1.00 0.00 H +HETATM 139 H27 UNL 1 1.217 0.978 1.599 1.00 0.00 H +HETATM 140 H28 UNL 1 1.264 -0.019 -2.373 1.00 0.00 H +HETATM 141 H29 UNL 1 -0.477 -2.776 -1.341 1.00 0.00 H +HETATM 142 H30 UNL 1 -0.446 -2.291 0.366 1.00 0.00 H +HETATM 143 H31 UNL 1 2.283 -1.148 -3.578 1.00 0.00 H +HETATM 144 H32 UNL 1 3.190 -2.497 -2.815 1.00 0.00 H +HETATM 145 H33 UNL 1 4.073 -1.068 -3.447 1.00 0.00 H +HETATM 146 H34 UNL 1 5.161 0.605 -3.059 1.00 0.00 H +HETATM 147 H35 UNL 1 5.006 2.164 -2.094 1.00 0.00 H +HETATM 148 H36 UNL 1 4.211 -1.573 1.502 1.00 0.00 H +HETATM 149 H37 UNL 1 4.367 -3.029 0.524 1.00 0.00 H +HETATM 150 H38 UNL 1 8.482 -0.476 -2.396 1.00 0.00 H +HETATM 151 H39 UNL 1 9.665 0.152 -1.266 1.00 0.00 H +HETATM 152 H40 UNL 1 9.355 -1.653 -1.429 1.00 0.00 H +HETATM 153 H41 UNL 1 8.366 1.783 1.943 1.00 0.00 H +HETATM 154 H42 UNL 1 8.978 2.668 0.539 1.00 0.00 H +HETATM 155 H43 UNL 1 8.412 -0.717 2.746 1.00 0.00 H +HETATM 156 H44 UNL 1 9.141 -2.261 2.343 1.00 0.00 H +HETATM 157 H45 UNL 1 12.436 -3.793 0.765 1.00 0.00 H +HETATM 158 H46 UNL 1 11.710 -4.439 2.231 1.00 0.00 H +HETATM 159 H47 UNL 1 9.498 -4.372 1.377 1.00 0.00 H +HETATM 160 H48 UNL 1 9.888 -3.430 -0.054 1.00 0.00 H +HETATM 161 H49 UNL 1 9.756 -5.781 -0.726 1.00 0.00 H +HETATM 162 H50 UNL 1 11.474 -5.336 -0.783 1.00 0.00 H +HETATM 163 H51 UNL 1 10.137 2.965 -1.470 1.00 0.00 H +HETATM 164 H52 UNL 1 11.842 2.610 -1.656 1.00 0.00 H +HETATM 165 H53 UNL 1 11.316 4.916 -2.334 1.00 0.00 H +HETATM 166 H54 UNL 1 12.390 4.918 -0.921 1.00 0.00 H +HETATM 167 H55 UNL 1 10.573 6.696 -0.989 1.00 0.00 H +HETATM 168 H56 UNL 1 9.385 5.413 -0.818 1.00 0.00 H +HETATM 169 H57 UNL 1 13.537 2.523 0.232 1.00 0.00 H +HETATM 170 H58 UNL 1 15.686 1.435 0.413 1.00 0.00 H +HETATM 171 H59 UNL 1 15.789 -0.909 1.169 1.00 0.00 H +HETATM 172 H60 UNL 1 13.773 -2.096 1.727 1.00 0.00 H +HETATM 173 H61 UNL 1 5.801 -2.267 -2.232 1.00 0.00 H +HETATM 174 H62 UNL 1 6.635 -0.976 -3.099 1.00 0.00 H +HETATM 175 H63 UNL 1 7.556 -2.266 -2.119 1.00 0.00 H +HETATM 176 H64 UNL 1 -2.875 3.245 -0.405 1.00 0.00 H +HETATM 177 H65 UNL 1 -1.620 2.848 -1.597 1.00 0.00 H +HETATM 178 H66 UNL 1 -3.318 2.522 -1.998 1.00 0.00 H +HETATM 179 H67 UNL 1 -7.196 2.153 1.870 1.00 0.00 H +HETATM 180 H68 UNL 1 -8.625 1.109 1.820 1.00 0.00 H +HETATM 181 H69 UNL 1 -8.559 2.525 0.688 1.00 0.00 H +HETATM 182 H70 UNL 1 -5.370 3.135 -0.917 1.00 0.00 H +HETATM 183 H71 UNL 1 -6.711 3.203 0.217 1.00 0.00 H +HETATM 184 H72 UNL 1 -4.963 3.056 0.837 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 5 +CONECT 3 6 +CONECT 6 7 113 114 +CONECT 7 8 115 116 +CONECT 8 9 117 118 +CONECT 9 10 +CONECT 10 11 11 24 +CONECT 11 12 21 +CONECT 12 13 119 120 +CONECT 13 14 18 +CONECT 14 15 15 16 +CONECT 16 17 45 +CONECT 17 18 40 112 +CONECT 18 19 111 +CONECT 19 20 38 +CONECT 20 21 121 122 +CONECT 21 22 22 +CONECT 22 23 29 +CONECT 23 24 28 28 +CONECT 24 25 25 +CONECT 25 26 123 +CONECT 26 27 27 124 +CONECT 27 28 125 +CONECT 28 126 +CONECT 29 30 +CONECT 30 31 127 128 +CONECT 31 32 129 130 +CONECT 32 33 131 132 +CONECT 33 34 34 35 35 +CONECT 33 36 +CONECT 36 37 +CONECT 38 39 39 40 +CONECT 40 41 +CONECT 41 42 133 134 +CONECT 42 43 51 +CONECT 43 44 49 110 +CONECT 44 45 46 +CONECT 45 135 136 +CONECT 46 47 47 48 +CONECT 48 49 57 +CONECT 49 50 137 +CONECT 50 51 53 +CONECT 51 52 52 +CONECT 53 54 138 139 +CONECT 54 55 64 +CONECT 55 56 61 140 +CONECT 56 57 58 +CONECT 57 141 142 +CONECT 58 59 59 60 +CONECT 60 61 70 +CONECT 61 62 63 +CONECT 62 143 144 145 +CONECT 63 64 66 +CONECT 64 65 65 +CONECT 66 67 146 147 +CONECT 67 68 77 +CONECT 68 69 74 109 +CONECT 69 70 71 +CONECT 70 148 149 +CONECT 71 72 72 73 +CONECT 73 74 82 +CONECT 74 75 76 +CONECT 75 150 151 152 +CONECT 76 77 79 +CONECT 77 78 78 +CONECT 79 80 153 154 +CONECT 80 81 95 95 +CONECT 81 82 83 83 +CONECT 82 155 156 +CONECT 83 84 93 +CONECT 84 85 +CONECT 85 86 157 158 +CONECT 86 87 159 160 +CONECT 87 88 161 162 +CONECT 88 89 89 90 90 +CONECT 88 91 +CONECT 91 92 +CONECT 93 94 108 108 +CONECT 94 95 105 105 +CONECT 95 96 +CONECT 96 97 +CONECT 97 98 163 164 +CONECT 98 99 165 166 +CONECT 99 100 167 168 +CONECT 100 101 101 102 102 +CONECT 100 103 +CONECT 103 104 +CONECT 105 106 169 +CONECT 106 107 107 170 +CONECT 107 108 171 +CONECT 108 172 +CONECT 109 173 174 175 +CONECT 110 176 177 178 +CONECT 111 179 180 181 +CONECT 112 182 183 184 +END diff --git a/structures_3d/ULBNSEQVLCWACO-UHFFFAOYSA-J.sdf b/structures_3d/ULBNSEQVLCWACO-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e09653fdcfb1965759df00c0a7f5e3298b8f7a88 --- /dev/null +++ b/structures_3d/ULBNSEQVLCWACO-UHFFFAOYSA-J.sdf @@ -0,0 +1,389 @@ + + RDKit 3D + +184200 0 0 0 0 0 0 0 0999 V2000 + -16.4476 5.8935 -1.0988 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -16.0672 4.1895 -2.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.8303 3.3580 -1.3069 S 0 0 0 0 0 0 0 0 0 0 0 0 + -14.5674 2.1037 -2.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 + -15.4877 3.1560 0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 + -13.5340 4.4666 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2285 4.1100 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3954 3.0832 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5262 1.7331 -1.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2677 0.7896 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9892 0.1696 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2457 0.6757 -1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8374 0.8511 -1.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8171 1.0333 -2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9470 1.3229 -3.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5850 0.8123 -1.4231 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8410 1.2582 -0.0656 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.2523 0.8517 0.1900 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.1352 -0.5199 0.6615 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2225 -1.4928 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5616 -0.7949 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3248 -1.2639 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5737 -0.6596 1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9959 0.3252 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.2285 0.8665 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.0818 0.5215 2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.6625 -0.4554 3.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4237 -1.0325 2.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9509 -2.2173 2.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1924 -3.5623 2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7582 -4.4088 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3420 -4.2010 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1032 -4.4562 -0.0274 S 0 0 0 0 0 0 0 0 0 0 0 0 + -12.8734 -3.3884 0.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4789 -4.3144 -1.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5473 -5.9984 0.4143 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.4211 -6.3425 -0.3618 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -5.8310 -0.7243 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4147 -1.7645 1.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0946 0.4977 0.9201 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8712 0.6812 1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7397 0.9617 0.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5273 1.1019 -0.6538 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.2807 0.1532 -1.4436 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4895 0.2417 -2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5575 -1.0914 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0270 -2.2125 -1.6435 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2322 -0.8268 -0.9341 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1184 0.6035 -0.8584 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4641 1.0511 0.3451 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4485 1.1674 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2181 1.4084 2.5627 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9285 1.3622 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7629 0.8639 -0.4763 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6390 -0.2677 -1.3757 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0800 -1.4280 -0.7589 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3086 -1.9011 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1183 -2.1750 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9705 -3.2411 0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3802 -1.5247 -0.4559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0987 -0.6920 -1.5961 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1519 -1.3871 -2.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7363 0.5942 -1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9560 1.5411 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2019 2.7376 -0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0009 1.0747 -2.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0058 0.5483 -1.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4972 -0.7569 -0.9086 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.7597 -1.5593 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4328 -1.9026 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7931 -2.2387 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7418 -3.3783 1.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9071 -1.3355 0.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8605 -0.4734 -0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.8970 -0.6720 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8210 0.9399 0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6214 1.5375 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2598 2.6982 -0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7993 1.6667 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0053 0.8294 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0774 -0.4890 1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9032 -1.3069 1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2478 -1.1924 1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4197 -2.4663 2.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4965 -3.6842 1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3326 -4.1695 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6123 -5.4767 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0318 -6.7675 1.0618 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0212 -6.8795 2.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3809 -6.4883 1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2861 -8.2210 0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5202 -8.7636 -0.6132 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 12.4150 -0.4746 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3667 0.8320 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1511 1.5047 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2320 2.8208 0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1392 3.2182 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3265 4.6750 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4557 5.6489 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5432 5.8081 1.1712 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2040 4.5608 1.8866 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5595 6.8713 1.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0956 6.2576 1.6859 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7073 7.9271 0.6908 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 13.5473 1.4917 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7853 0.8930 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8343 -0.4110 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6645 -1.0916 1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6919 -1.5738 -2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5733 2.5083 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9667 1.7259 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7159 2.7399 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.9475 5.3628 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.3084 5.0159 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6283 5.0857 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3469 3.9826 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3089 3.3408 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2470 3.4461 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2668 -0.2043 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7191 1.4903 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0589 -2.1203 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1141 -2.0868 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.5394 1.6273 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -15.0407 1.0208 2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2934 -0.7638 3.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1437 -1.7924 3.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2900 -3.8027 2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6932 -4.0097 3.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9646 -5.4975 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6371 -4.4169 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1259 -3.2964 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9286 -5.0335 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6902 -0.2221 2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0085 1.5608 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7405 -0.7569 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3034 0.8899 -3.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7587 1.0730 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0583 2.4589 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2169 0.9781 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2644 -0.0190 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4775 -2.7757 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4457 -2.2914 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2834 -1.1476 -3.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1901 -2.4974 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0726 -1.0682 -3.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1606 0.6049 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0063 2.1636 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2107 -1.5729 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3674 -3.0287 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4816 -0.4759 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6651 0.1519 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3554 -1.6528 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3658 1.7828 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9783 2.6683 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4120 -0.7170 2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1414 -2.2606 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4358 -3.7928 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7095 -4.4393 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4980 -4.3715 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8877 -3.4303 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7562 -5.7809 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4742 -5.3359 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1366 2.9650 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8424 2.6097 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3164 4.9159 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3898 4.9181 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5731 6.6962 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3847 5.4131 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5374 2.5229 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6861 1.4353 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.7894 -0.9088 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7731 -2.0959 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8013 -2.2671 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6345 -0.9755 -3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5556 -2.2662 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8749 3.2453 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6201 2.8478 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3183 2.5223 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1964 2.1526 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6253 1.1087 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5591 2.5251 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3698 3.1347 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7107 3.2028 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9631 3.0560 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 2 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 22 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 33 35 2 0 + 33 36 1 0 + 36 37 1 0 + 19 38 1 0 + 38 39 2 0 + 38 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 44 46 1 0 + 46 47 2 0 + 46 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 2 0 + 50 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 56 58 1 0 + 58 59 2 0 + 58 60 1 0 + 60 61 1 0 + 61 62 1 6 + 61 63 1 0 + 63 64 1 0 + 64 65 2 0 + 63 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 1 0 + 69 71 1 0 + 71 72 2 0 + 71 73 1 0 + 73 74 1 0 + 74 75 1 6 + 74 76 1 0 + 76 77 1 0 + 77 78 2 0 + 76 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 1 0 + 81 83 2 0 + 83 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 1 0 + 87 88 1 0 + 88 89 2 0 + 88 90 2 0 + 88 91 1 0 + 91 92 1 0 + 83 93 1 0 + 93 94 1 0 + 94 95 1 0 + 95 96 1 0 + 96 97 1 0 + 97 98 1 0 + 98 99 1 0 + 99100 1 0 +100101 2 0 +100102 2 0 +100103 1 0 +103104 1 0 + 94105 2 0 +105106 1 0 +106107 2 0 +107108 1 0 + 68109 1 6 + 43110 1 6 + 18111 1 1 + 17112 1 6 + 24 10 1 0 + 51 42 1 0 + 64 54 1 0 + 77 67 1 0 + 95 80 2 0 + 21 11 1 0 + 28 23 2 0 + 49 43 1 0 + 61 55 1 0 + 74 68 1 0 +108 93 2 0 + 18 13 1 0 + 57 48 1 0 + 70 60 1 0 + 82 73 1 0 + 45 16 1 0 + 40 17 1 0 + 6113 1 0 + 6114 1 0 + 7115 1 0 + 7116 1 0 + 8117 1 0 + 8118 1 0 + 12119 1 0 + 12120 1 0 + 20121 1 0 + 20122 1 0 + 25123 1 0 + 26124 1 0 + 27125 1 0 + 28126 1 0 + 30127 1 0 + 30128 1 0 + 31129 1 0 + 31130 1 0 + 32131 1 0 + 32132 1 0 + 41133 1 0 + 41134 1 0 + 45135 1 0 + 45136 1 0 + 49137 1 6 + 53138 1 0 + 53139 1 0 + 55140 1 6 + 57141 1 0 + 57142 1 0 + 62143 1 0 + 62144 1 0 + 62145 1 0 + 66146 1 0 + 66147 1 0 + 70148 1 0 + 70149 1 0 + 75150 1 0 + 75151 1 0 + 75152 1 0 + 79153 1 0 + 79154 1 0 + 82155 1 0 + 82156 1 0 + 85157 1 0 + 85158 1 0 + 86159 1 0 + 86160 1 0 + 87161 1 0 + 87162 1 0 + 97163 1 0 + 97164 1 0 + 98165 1 0 + 98166 1 0 + 99167 1 0 + 99168 1 0 +105169 1 0 +106170 1 0 +107171 1 0 +108172 1 0 +109173 1 0 +109174 1 0 +109175 1 0 +110176 1 0 +110177 1 0 +110178 1 0 +111179 1 0 +111180 1 0 +111181 1 0 +112182 1 0 +112183 1 0 +112184 1 0 +M END diff --git a/structures_3d/ULBNSEQVLCWACO-UHFFFAOYSA-J.xyz b/structures_3d/ULBNSEQVLCWACO-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9e3a6e9c66d4fafc260b335a229c6b9a98f0b506 --- /dev/null +++ b/structures_3d/ULBNSEQVLCWACO-UHFFFAOYSA-J.xyz @@ -0,0 +1,186 @@ +184 + +Na -16.447554 5.893535 -1.098814 +O -16.067231 4.189488 -2.182958 +S -14.830324 3.358031 -1.306897 +O -14.567354 2.103712 -2.028554 +O -15.487719 3.156041 0.056845 +C -13.534011 4.466556 -1.121705 +C -12.228476 4.109969 -0.488975 +C -11.395389 3.083225 -1.102486 +O -11.526249 1.733136 -1.070717 +C -11.267682 0.789573 -0.131891 +C -9.989221 0.169622 -0.263183 +C -9.245678 0.675744 -1.450099 +N -7.837368 0.851148 -1.149139 +C -6.817068 1.033284 -2.125969 +O -6.947004 1.322902 -3.341585 +N -5.584998 0.812270 -1.423094 +C -5.841020 1.258214 -0.065612 +C -7.252346 0.851749 0.189998 +N -7.135204 -0.519857 0.661483 +C -8.222498 -1.492808 0.604618 +C -9.561596 -0.794901 0.594179 +C -10.324760 -1.263851 1.664629 +C -11.573706 -0.659553 1.796440 +C -11.995874 0.325178 0.914301 +C -13.228482 0.866457 1.134570 +C -14.081799 0.521528 2.148983 +C -13.662544 -0.455405 3.024116 +C -12.423724 -1.032528 2.842653 +O -9.950866 -2.217280 2.530779 +C -10.192380 -3.562295 2.502913 +C -9.758157 -4.408807 1.373100 +C -10.342042 -4.200973 0.033424 +S -12.103243 -4.456204 -0.027425 +O -12.873419 -3.388413 0.683077 +O -12.478877 -4.314374 -1.498224 +O -12.547347 -5.998426 0.414348 +Na -14.421100 -6.342501 -0.361811 +C -5.831028 -0.724310 1.160156 +O -5.414700 -1.764459 1.699866 +N -5.094554 0.497701 0.920059 +C -3.871150 0.681161 1.657116 +N -2.739658 0.961704 0.758393 +C -2.527299 1.101883 -0.653823 +N -3.280674 0.153197 -1.443556 +C -4.489488 0.241708 -2.202280 +C -2.557525 -1.091438 -1.368982 +O -3.026958 -2.212544 -1.643539 +N -1.232214 -0.826795 -0.934093 +C -1.118429 0.603548 -0.858395 +N -0.464124 1.051064 0.345078 +C -1.448452 1.167355 1.357172 +O -1.218150 1.408401 2.562741 +C 0.928479 1.362154 0.619682 +N 1.762895 0.863901 -0.476321 +C 1.639026 -0.267721 -1.375711 +N 1.080030 -1.427992 -0.758884 +C -0.308618 -1.901109 -0.665913 +C 2.118303 -2.175043 -0.169162 +O 1.970466 -3.241086 0.501779 +N 3.380237 -1.524676 -0.455912 +C 3.098711 -0.692033 -1.596133 +C 3.151921 -1.387110 -2.912446 +N 3.736298 0.594177 -1.544984 +C 2.956040 1.541098 -0.828374 +O 3.201851 2.737553 -0.530448 +C 5.000904 1.074676 -2.077259 +N 6.005805 0.548326 -1.157842 +C 6.497219 -0.756862 -0.908570 +N 5.759684 -1.559299 0.029950 +C 4.432846 -1.902619 0.444537 +C 6.793084 -2.238705 0.793194 +O 6.741819 -3.378334 1.317575 +N 7.907097 -1.335530 0.831954 +C 7.860455 -0.473402 -0.304427 +C 8.896991 -0.671993 -1.354177 +N 7.821049 0.939936 0.128984 +C 6.621414 1.537507 -0.344698 +O 6.259753 2.698207 -0.055812 +C 8.799310 1.666679 0.905736 +C 10.005304 0.829424 1.081559 +C 10.077396 -0.489037 1.505444 +C 8.903188 -1.306929 1.903009 +C 11.247807 -1.192381 1.634509 +O 11.419651 -2.466288 2.034175 +C 11.496541 -3.684219 1.396559 +C 10.332647 -4.169501 0.619836 +C 10.612311 -5.476652 -0.062758 +S 11.031820 -6.767522 1.061778 +O 10.021218 -6.879469 2.134400 +O 12.380906 -6.488299 1.723590 +O 11.286116 -8.221016 0.226880 +Na 9.520171 -8.763578 -0.613198 +C 12.414959 -0.474621 1.301671 +C 12.366693 0.831969 0.880229 +C 11.151086 1.504709 0.764300 +O 11.232012 2.820787 0.331218 +C 11.139150 3.218224 -0.988374 +C 11.326494 4.674954 -1.229937 +C 10.455665 5.648889 -0.562311 +S 10.543201 5.808085 1.171217 +O 10.203971 4.560834 1.886648 +O 9.559494 6.871296 1.668557 +O 12.095557 6.257622 1.685864 +Na 12.707320 7.927119 0.690841 +C 13.547300 1.491666 0.568844 +C 14.785320 0.892971 0.663019 +C 14.834262 -0.411022 1.084357 +C 13.664539 -1.091588 1.401554 +C 6.691877 -1.573850 -2.168432 +C -2.573281 2.508275 -1.165051 +C -7.966722 1.725929 1.161945 +C -5.715906 2.739891 0.083721 +H -13.947547 5.362811 -0.531591 +H -13.308447 5.015938 -2.122657 +H -11.628295 5.085676 -0.527123 +H -12.346912 3.982573 0.630513 +H -10.308919 3.340808 -0.727068 +H -11.246974 3.446103 -2.203723 +H -9.266845 -0.204344 -2.175669 +H -9.719119 1.490271 -1.979161 +H -8.058866 -2.120339 -0.266083 +H -8.114130 -2.086847 1.532617 +H -13.539406 1.627326 0.455355 +H -15.040676 1.020750 2.225748 +H -14.293415 -0.763773 3.838116 +H -12.143711 -1.792408 3.565990 +H -11.289972 -3.802665 2.682527 +H -9.693195 -4.009739 3.436497 +H -9.964562 -5.497463 1.641579 +H -8.637096 -4.416946 1.241509 +H -10.125909 -3.296405 -0.512490 +H -9.928611 -5.033453 -0.635199 +H -3.690238 -0.222120 2.259618 +H -4.008521 1.560760 2.295020 +H -4.740514 -0.756921 -2.625908 +H -4.303383 0.889936 -3.099171 +H -0.758689 1.073029 -1.785893 +H 1.058312 2.458942 0.622151 +H 1.216876 0.978137 1.598851 +H 1.264386 -0.018957 -2.373281 +H -0.477479 -2.775668 -1.341361 +H -0.445691 -2.291388 0.365891 +H 2.283411 -1.147552 -3.578145 +H 3.190089 -2.497426 -2.814737 +H 4.072599 -1.068228 -3.446666 +H 5.160594 0.604893 -3.059051 +H 5.006271 2.163619 -2.093822 +H 4.210702 -1.572877 1.501631 +H 4.367396 -3.028692 0.523795 +H 8.481643 -0.475894 -2.396049 +H 9.665141 0.151899 -1.265656 +H 9.355443 -1.652808 -1.428891 +H 8.365828 1.782830 1.942969 +H 8.978281 2.668324 0.539175 +H 8.412026 -0.717008 2.746323 +H 9.141369 -2.260565 2.342881 +H 12.435798 -3.792786 0.765430 +H 11.709522 -4.439314 2.231127 +H 9.497976 -4.371505 1.377101 +H 9.887710 -3.430310 -0.054038 +H 9.756223 -5.780917 -0.725740 +H 11.474172 -5.335901 -0.782810 +H 10.136571 2.965030 -1.469831 +H 11.842402 2.609662 -1.655748 +H 11.316434 4.915906 -2.333567 +H 12.389755 4.918067 -0.920908 +H 10.573121 6.696191 -0.989364 +H 9.384701 5.413053 -0.817759 +H 13.537399 2.522944 0.232213 +H 15.686082 1.435284 0.413355 +H 15.789393 -0.908791 1.168919 +H 13.773121 -2.095858 1.726562 +H 5.801334 -2.267124 -2.231704 +H 6.634514 -0.975524 -3.099329 +H 7.555642 -2.266213 -2.118787 +H -2.874858 3.245277 -0.404799 +H -1.620093 2.847797 -1.597421 +H -3.318255 2.522307 -1.997878 +H -7.196395 2.152574 1.870336 +H -8.625299 1.108669 1.820320 +H -8.559078 2.525104 0.688264 +H -5.369757 3.134743 -0.917287 +H -6.710727 3.202784 0.216864 +H -4.963069 3.055974 0.837171 diff --git a/structures_3d/UNMQCGHIBZALKM-JZGIKJSDSA-N.pdb b/structures_3d/UNMQCGHIBZALKM-JZGIKJSDSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f75eaa221a79b4f2e962cc649e4ea20bbdec063 --- /dev/null +++ b/structures_3d/UNMQCGHIBZALKM-JZGIKJSDSA-N.pdb @@ -0,0 +1,51 @@ +HETATM 1 C1 UNL 1 -0.054 -0.489 -2.345 1.00 0.00 C +HETATM 2 C2 UNL 1 0.363 -0.583 -0.866 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.802 -0.409 0.076 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.997 0.187 -0.102 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.813 0.022 1.088 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.136 -0.695 1.997 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.863 -1.000 1.398 1.00 0.00 C1- +HETATM 8 N1 UNL 1 1.530 0.295 -0.627 1.00 0.00 N +HETATM 9 C8 UNL 1 2.292 -0.084 0.562 1.00 0.00 C +HETATM 10 C9 UNL 1 1.211 1.721 -0.592 1.00 0.00 C +HETATM 11 C10 UNL 1 0.026 1.265 2.499 1.00 0.00 C1- +HETATM 12 C11 UNL 1 -0.622 1.419 1.223 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.009 0.566 0.387 1.00 0.00 C +HETATM 14 C13 UNL 1 1.035 -0.145 1.105 1.00 0.00 C +HETATM 15 C14 UNL 1 1.061 0.271 2.381 1.00 0.00 C +HETATM 16 FE1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 FE2+ +HETATM 17 H1 UNL 1 -0.820 -1.238 -2.578 1.00 0.00 H +HETATM 18 H2 UNL 1 0.801 -0.686 -3.002 1.00 0.00 H +HETATM 19 H3 UNL 1 -0.461 0.492 -2.611 1.00 0.00 H +HETATM 20 H4 UNL 1 0.707 -1.622 -0.757 1.00 0.00 H +HETATM 21 H5 UNL 1 -2.334 0.708 -0.985 1.00 0.00 H +HETATM 22 H6 UNL 1 -3.811 0.416 1.198 1.00 0.00 H +HETATM 23 H7 UNL 1 -2.468 -1.001 2.975 1.00 0.00 H +HETATM 24 H8 UNL 1 -0.134 -1.678 1.811 1.00 0.00 H +HETATM 25 H9 UNL 1 3.236 0.471 0.598 1.00 0.00 H +HETATM 26 H10 UNL 1 2.560 -1.146 0.535 1.00 0.00 H +HETATM 27 H11 UNL 1 1.752 0.117 1.493 1.00 0.00 H +HETATM 28 H12 UNL 1 0.585 1.993 0.266 1.00 0.00 H +HETATM 29 H13 UNL 1 0.706 2.046 -1.507 1.00 0.00 H +HETATM 30 H14 UNL 1 2.132 2.312 -0.532 1.00 0.00 H +HETATM 31 H15 UNL 1 -0.224 1.804 3.398 1.00 0.00 H +HETATM 32 H16 UNL 1 -1.435 2.090 1.001 1.00 0.00 H +HETATM 33 H17 UNL 1 -0.238 0.416 -0.656 1.00 0.00 H +HETATM 34 H18 UNL 1 1.677 -0.889 0.660 1.00 0.00 H +HETATM 35 H19 UNL 1 1.717 -0.059 3.168 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 8 20 +CONECT 3 4 4 7 +CONECT 4 5 21 +CONECT 5 6 6 22 +CONECT 6 7 23 +CONECT 7 24 +CONECT 8 9 10 +CONECT 9 25 26 27 +CONECT 10 28 29 30 +CONECT 11 12 15 31 +CONECT 12 13 13 32 +CONECT 13 14 33 +CONECT 14 15 15 34 +CONECT 15 35 +END diff --git a/structures_3d/UNMQCGHIBZALKM-JZGIKJSDSA-N.sdf b/structures_3d/UNMQCGHIBZALKM-JZGIKJSDSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9129e0c22ce04d4242d4b409f90cbb974c3170f6 --- /dev/null +++ b/structures_3d/UNMQCGHIBZALKM-JZGIKJSDSA-N.sdf @@ -0,0 +1,75 @@ + + RDKit 3D + + 35 34 0 0 0 0 0 0 0 0999 V2000 + -0.0542 -0.4887 -2.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3630 -0.5827 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8017 -0.4088 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9970 0.1871 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8130 0.0220 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1361 -0.6954 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8631 -0.9999 1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5304 0.2946 -0.6268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2915 -0.0836 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2107 1.7213 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0256 1.2645 2.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6221 1.4190 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0088 0.5664 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0345 -0.1450 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0611 0.2714 2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Fe 0 0 0 0 0 15 0 0 0 0 0 0 + -0.8204 -1.2378 -2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8008 -0.6865 -3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4607 0.4925 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7074 -1.6218 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3336 0.7079 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8114 0.4161 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4676 -1.0013 2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1341 -1.6780 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2364 0.4708 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5600 -1.1455 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7521 0.1171 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5854 1.9932 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7057 2.0461 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1322 2.3121 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2240 1.8044 3.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4351 2.0897 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2376 0.4161 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6769 -0.8892 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7170 -0.0594 3.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 2 8 1 0 + 8 9 1 0 + 8 10 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 7 3 1 0 + 15 11 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 2 20 1 0 + 4 21 1 0 + 5 22 1 0 + 6 23 1 0 + 7 24 1 0 + 9 25 1 0 + 9 26 1 0 + 9 27 1 0 + 10 28 1 0 + 10 29 1 0 + 10 30 1 0 + 11 31 1 0 + 12 32 1 0 + 13 33 1 0 + 14 34 1 0 + 15 35 1 0 +M CHG 3 7 -1 11 -1 16 2 +M END diff --git a/structures_3d/UNMQCGHIBZALKM-JZGIKJSDSA-N.xyz b/structures_3d/UNMQCGHIBZALKM-JZGIKJSDSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5572a2d9d4a7269cb5d7eb1957aa4f55995f19d0 --- /dev/null +++ b/structures_3d/UNMQCGHIBZALKM-JZGIKJSDSA-N.xyz @@ -0,0 +1,37 @@ +35 + +C -0.054217 -0.488690 -2.345272 +C 0.362996 -0.582740 -0.866015 +C -0.801716 -0.408825 0.075864 +C -1.996989 0.187108 -0.101695 +C -2.812951 0.022004 1.088027 +C -2.136075 -0.695398 1.996628 +C -0.863064 -0.999909 1.398443 +N 1.530404 0.294644 -0.626819 +C 2.291502 -0.083647 0.561702 +C 1.210669 1.721269 -0.591986 +C 0.025621 1.264514 2.499320 +C -0.622138 1.419037 1.222968 +C -0.008836 0.566375 0.387303 +C 1.034533 -0.144985 1.104827 +C 1.061093 0.271422 2.380526 +Fe -4.990559 0.713629 -2.431906 +H -0.820378 -1.237796 -2.577662 +H 0.800813 -0.686475 -3.002253 +H -0.460682 0.492474 -2.611189 +H 0.707445 -1.621824 -0.757099 +H -2.333551 0.707936 -0.984859 +H -3.811374 0.416102 1.197517 +H -2.467623 -1.001321 2.974696 +H -0.134077 -1.677966 1.811311 +H 3.236362 0.470845 0.597504 +H 2.560023 -1.145508 0.535207 +H 1.752071 0.117057 1.492975 +H 0.585441 1.993187 0.265549 +H 0.705701 2.046107 -1.506639 +H 2.132218 2.312129 -0.531634 +H -0.223990 1.804400 3.397535 +H -1.435106 2.089657 1.000529 +H -0.237595 0.416086 -0.656325 +H 1.676873 -0.889185 0.660255 +H 1.716986 -0.059422 3.168228 diff --git a/structures_3d/UNMQCGHIBZALKM-YCBDHFTFSA-N.pdb b/structures_3d/UNMQCGHIBZALKM-YCBDHFTFSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f75eaa221a79b4f2e962cc649e4ea20bbdec063 --- /dev/null +++ b/structures_3d/UNMQCGHIBZALKM-YCBDHFTFSA-N.pdb @@ -0,0 +1,51 @@ +HETATM 1 C1 UNL 1 -0.054 -0.489 -2.345 1.00 0.00 C +HETATM 2 C2 UNL 1 0.363 -0.583 -0.866 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.802 -0.409 0.076 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.997 0.187 -0.102 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.813 0.022 1.088 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.136 -0.695 1.997 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.863 -1.000 1.398 1.00 0.00 C1- +HETATM 8 N1 UNL 1 1.530 0.295 -0.627 1.00 0.00 N +HETATM 9 C8 UNL 1 2.292 -0.084 0.562 1.00 0.00 C +HETATM 10 C9 UNL 1 1.211 1.721 -0.592 1.00 0.00 C +HETATM 11 C10 UNL 1 0.026 1.265 2.499 1.00 0.00 C1- +HETATM 12 C11 UNL 1 -0.622 1.419 1.223 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.009 0.566 0.387 1.00 0.00 C +HETATM 14 C13 UNL 1 1.035 -0.145 1.105 1.00 0.00 C +HETATM 15 C14 UNL 1 1.061 0.271 2.381 1.00 0.00 C +HETATM 16 FE1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 FE2+ +HETATM 17 H1 UNL 1 -0.820 -1.238 -2.578 1.00 0.00 H +HETATM 18 H2 UNL 1 0.801 -0.686 -3.002 1.00 0.00 H +HETATM 19 H3 UNL 1 -0.461 0.492 -2.611 1.00 0.00 H +HETATM 20 H4 UNL 1 0.707 -1.622 -0.757 1.00 0.00 H +HETATM 21 H5 UNL 1 -2.334 0.708 -0.985 1.00 0.00 H +HETATM 22 H6 UNL 1 -3.811 0.416 1.198 1.00 0.00 H +HETATM 23 H7 UNL 1 -2.468 -1.001 2.975 1.00 0.00 H +HETATM 24 H8 UNL 1 -0.134 -1.678 1.811 1.00 0.00 H +HETATM 25 H9 UNL 1 3.236 0.471 0.598 1.00 0.00 H +HETATM 26 H10 UNL 1 2.560 -1.146 0.535 1.00 0.00 H +HETATM 27 H11 UNL 1 1.752 0.117 1.493 1.00 0.00 H +HETATM 28 H12 UNL 1 0.585 1.993 0.266 1.00 0.00 H +HETATM 29 H13 UNL 1 0.706 2.046 -1.507 1.00 0.00 H +HETATM 30 H14 UNL 1 2.132 2.312 -0.532 1.00 0.00 H +HETATM 31 H15 UNL 1 -0.224 1.804 3.398 1.00 0.00 H +HETATM 32 H16 UNL 1 -1.435 2.090 1.001 1.00 0.00 H +HETATM 33 H17 UNL 1 -0.238 0.416 -0.656 1.00 0.00 H +HETATM 34 H18 UNL 1 1.677 -0.889 0.660 1.00 0.00 H +HETATM 35 H19 UNL 1 1.717 -0.059 3.168 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 8 20 +CONECT 3 4 4 7 +CONECT 4 5 21 +CONECT 5 6 6 22 +CONECT 6 7 23 +CONECT 7 24 +CONECT 8 9 10 +CONECT 9 25 26 27 +CONECT 10 28 29 30 +CONECT 11 12 15 31 +CONECT 12 13 13 32 +CONECT 13 14 33 +CONECT 14 15 15 34 +CONECT 15 35 +END diff --git a/structures_3d/UNMQCGHIBZALKM-YCBDHFTFSA-N.sdf b/structures_3d/UNMQCGHIBZALKM-YCBDHFTFSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9129e0c22ce04d4242d4b409f90cbb974c3170f6 --- /dev/null +++ b/structures_3d/UNMQCGHIBZALKM-YCBDHFTFSA-N.sdf @@ -0,0 +1,75 @@ + + RDKit 3D + + 35 34 0 0 0 0 0 0 0 0999 V2000 + -0.0542 -0.4887 -2.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3630 -0.5827 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8017 -0.4088 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9970 0.1871 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8130 0.0220 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1361 -0.6954 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8631 -0.9999 1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5304 0.2946 -0.6268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2915 -0.0836 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2107 1.7213 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0256 1.2645 2.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6221 1.4190 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0088 0.5664 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0345 -0.1450 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0611 0.2714 2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Fe 0 0 0 0 0 15 0 0 0 0 0 0 + -0.8204 -1.2378 -2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8008 -0.6865 -3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4607 0.4925 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7074 -1.6218 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3336 0.7079 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8114 0.4161 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4676 -1.0013 2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1341 -1.6780 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2364 0.4708 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5600 -1.1455 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7521 0.1171 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5854 1.9932 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7057 2.0461 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1322 2.3121 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2240 1.8044 3.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4351 2.0897 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2376 0.4161 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6769 -0.8892 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7170 -0.0594 3.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 2 8 1 0 + 8 9 1 0 + 8 10 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 7 3 1 0 + 15 11 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 2 20 1 0 + 4 21 1 0 + 5 22 1 0 + 6 23 1 0 + 7 24 1 0 + 9 25 1 0 + 9 26 1 0 + 9 27 1 0 + 10 28 1 0 + 10 29 1 0 + 10 30 1 0 + 11 31 1 0 + 12 32 1 0 + 13 33 1 0 + 14 34 1 0 + 15 35 1 0 +M CHG 3 7 -1 11 -1 16 2 +M END diff --git a/structures_3d/UNMQCGHIBZALKM-YCBDHFTFSA-N.xyz b/structures_3d/UNMQCGHIBZALKM-YCBDHFTFSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5572a2d9d4a7269cb5d7eb1957aa4f55995f19d0 --- /dev/null +++ b/structures_3d/UNMQCGHIBZALKM-YCBDHFTFSA-N.xyz @@ -0,0 +1,37 @@ +35 + +C -0.054217 -0.488690 -2.345272 +C 0.362996 -0.582740 -0.866015 +C -0.801716 -0.408825 0.075864 +C -1.996989 0.187108 -0.101695 +C -2.812951 0.022004 1.088027 +C -2.136075 -0.695398 1.996628 +C -0.863064 -0.999909 1.398443 +N 1.530404 0.294644 -0.626819 +C 2.291502 -0.083647 0.561702 +C 1.210669 1.721269 -0.591986 +C 0.025621 1.264514 2.499320 +C -0.622138 1.419037 1.222968 +C -0.008836 0.566375 0.387303 +C 1.034533 -0.144985 1.104827 +C 1.061093 0.271422 2.380526 +Fe -4.990559 0.713629 -2.431906 +H -0.820378 -1.237796 -2.577662 +H 0.800813 -0.686475 -3.002253 +H -0.460682 0.492474 -2.611189 +H 0.707445 -1.621824 -0.757099 +H -2.333551 0.707936 -0.984859 +H -3.811374 0.416102 1.197517 +H -2.467623 -1.001321 2.974696 +H -0.134077 -1.677966 1.811311 +H 3.236362 0.470845 0.597504 +H 2.560023 -1.145508 0.535207 +H 1.752071 0.117057 1.492975 +H 0.585441 1.993187 0.265549 +H 0.705701 2.046107 -1.506639 +H 2.132218 2.312129 -0.531634 +H -0.223990 1.804400 3.397535 +H -1.435106 2.089657 1.000529 +H -0.237595 0.416086 -0.656325 +H 1.676873 -0.889185 0.660255 +H 1.716986 -0.059422 3.168228 diff --git a/structures_3d/UNPGTBHYKJOCCZ-DCAQKATOSA-N.pdb b/structures_3d/UNPGTBHYKJOCCZ-DCAQKATOSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3630d0291474e0721c3adac273d12d3e0838b8df --- /dev/null +++ b/structures_3d/UNPGTBHYKJOCCZ-DCAQKATOSA-N.pdb @@ -0,0 +1,72 @@ +HETATM 1 N1 UNL 1 3.025 -2.900 -0.817 1.00 0.00 N +HETATM 2 C1 UNL 1 3.206 -1.789 0.139 1.00 0.00 C +HETATM 3 C2 UNL 1 3.830 -0.576 -0.567 1.00 0.00 C +HETATM 4 C3 UNL 1 4.123 0.554 0.422 1.00 0.00 C +HETATM 5 S1 UNL 1 4.930 1.977 -0.386 1.00 0.00 S +HETATM 6 C4 UNL 1 3.498 2.701 -1.226 1.00 0.00 C +HETATM 7 C5 UNL 1 1.850 -1.463 0.801 1.00 0.00 C +HETATM 8 O1 UNL 1 1.618 -1.720 1.979 1.00 0.00 O +HETATM 9 N2 UNL 1 0.923 -0.881 -0.039 1.00 0.00 N +HETATM 10 C6 UNL 1 -0.480 -0.786 0.351 1.00 0.00 C +HETATM 11 C7 UNL 1 -1.082 0.550 -0.099 1.00 0.00 C +HETATM 12 C8 UNL 1 -0.455 1.738 0.639 1.00 0.00 C +HETATM 13 C9 UNL 1 -1.048 3.066 0.162 1.00 0.00 C +HETATM 14 C10 UNL 1 -0.402 4.249 0.881 1.00 0.00 C +HETATM 15 N3 UNL 1 -0.953 5.501 0.380 1.00 0.00 N +HETATM 16 C11 UNL 1 -1.211 -1.956 -0.340 1.00 0.00 C +HETATM 17 O2 UNL 1 -0.745 -2.523 -1.329 1.00 0.00 O +HETATM 18 N4 UNL 1 -2.431 -2.283 0.212 1.00 0.00 N +HETATM 19 C12 UNL 1 -3.332 -3.212 -0.474 1.00 0.00 C +HETATM 20 C13 UNL 1 -4.150 -3.988 0.550 1.00 0.00 C +HETATM 21 C14 UNL 1 -4.283 -2.475 -1.424 1.00 0.00 C +HETATM 22 O3 UNL 1 -5.097 -2.993 -2.173 1.00 0.00 O +HETATM 23 O4 UNL 1 -4.212 -1.126 -1.342 1.00 0.00 O +HETATM 24 H1 UNL 1 2.301 -2.681 -1.501 1.00 0.00 H +HETATM 25 H2 UNL 1 2.671 -3.712 -0.306 1.00 0.00 H +HETATM 26 H3 UNL 1 3.886 -2.131 0.928 1.00 0.00 H +HETATM 27 H4 UNL 1 4.768 -0.889 -1.046 1.00 0.00 H +HETATM 28 H5 UNL 1 3.171 -0.220 -1.368 1.00 0.00 H +HETATM 29 H6 UNL 1 4.807 0.194 1.199 1.00 0.00 H +HETATM 30 H7 UNL 1 3.217 0.904 0.925 1.00 0.00 H +HETATM 31 H8 UNL 1 3.806 3.626 -1.721 1.00 0.00 H +HETATM 32 H9 UNL 1 2.714 2.942 -0.504 1.00 0.00 H +HETATM 33 H10 UNL 1 3.106 2.021 -1.986 1.00 0.00 H +HETATM 34 H11 UNL 1 1.073 -1.027 -1.032 1.00 0.00 H +HETATM 35 H12 UNL 1 -0.581 -0.906 1.435 1.00 0.00 H +HETATM 36 H13 UNL 1 -2.164 0.550 0.078 1.00 0.00 H +HETATM 37 H14 UNL 1 -0.943 0.675 -1.181 1.00 0.00 H +HETATM 38 H15 UNL 1 -0.620 1.628 1.718 1.00 0.00 H +HETATM 39 H16 UNL 1 0.629 1.750 0.477 1.00 0.00 H +HETATM 40 H17 UNL 1 -2.131 3.067 0.339 1.00 0.00 H +HETATM 41 H18 UNL 1 -0.898 3.163 -0.921 1.00 0.00 H +HETATM 42 H19 UNL 1 0.680 4.244 0.715 1.00 0.00 H +HETATM 43 H20 UNL 1 -0.575 4.179 1.960 1.00 0.00 H +HETATM 44 H21 UNL 1 -1.951 5.547 0.585 1.00 0.00 H +HETATM 45 H22 UNL 1 -0.527 6.282 0.879 1.00 0.00 H +HETATM 46 H23 UNL 1 -2.876 -1.582 0.792 1.00 0.00 H +HETATM 47 H24 UNL 1 -2.737 -3.901 -1.081 1.00 0.00 H +HETATM 48 H25 UNL 1 -3.495 -4.539 1.234 1.00 0.00 H +HETATM 49 H26 UNL 1 -4.814 -4.708 0.060 1.00 0.00 H +HETATM 50 H27 UNL 1 -4.773 -3.317 1.152 1.00 0.00 H +HETATM 51 H28 UNL 1 -4.863 -0.824 -2.011 1.00 0.00 H +CONECT 1 2 24 25 +CONECT 2 3 7 26 +CONECT 3 4 27 28 +CONECT 4 5 29 30 +CONECT 5 6 +CONECT 6 31 32 33 +CONECT 7 8 8 9 +CONECT 9 10 34 +CONECT 10 11 16 35 +CONECT 11 12 36 37 +CONECT 12 13 38 39 +CONECT 13 14 40 41 +CONECT 14 15 42 43 +CONECT 15 44 45 +CONECT 16 17 17 18 +CONECT 18 19 46 +CONECT 19 20 21 47 +CONECT 20 48 49 50 +CONECT 21 22 22 23 +CONECT 23 51 +END diff --git a/structures_3d/UNPGTBHYKJOCCZ-DCAQKATOSA-N.sdf b/structures_3d/UNPGTBHYKJOCCZ-DCAQKATOSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..da46eb302d017716ae26f4d60d38651b7f9e5f6f --- /dev/null +++ b/structures_3d/UNPGTBHYKJOCCZ-DCAQKATOSA-N.sdf @@ -0,0 +1,106 @@ + + RDKit 3D + + 51 50 0 0 0 0 0 0 0 0999 V2000 + 3.0251 -2.8998 -0.8174 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2061 -1.7887 0.1385 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.8301 -0.5759 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1235 0.5541 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9295 1.9767 -0.3864 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4982 2.7009 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8497 -1.4633 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6181 -1.7197 1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9234 -0.8812 -0.0394 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4800 -0.7860 0.3506 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0818 0.5500 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4554 1.7384 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0484 3.0656 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4023 4.2488 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9533 5.5010 0.3802 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2111 -1.9563 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7451 -2.5226 -1.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4313 -2.2832 0.2123 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3324 -3.2118 -0.4735 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.1497 -3.9880 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2833 -2.4747 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0968 -2.9930 -2.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2118 -1.1261 -1.3417 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3012 -2.6815 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6709 -3.7115 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8857 -2.1313 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7676 -0.8894 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1709 -0.2200 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8067 0.1939 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2166 0.9044 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8064 3.6263 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7139 2.9418 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1062 2.0210 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0729 -1.0275 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5813 -0.9061 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1643 0.5505 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9432 0.6754 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6197 1.6277 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6286 1.7505 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1314 3.0675 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8980 3.1625 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6800 4.2444 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5750 4.1790 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9506 5.5465 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5271 6.2817 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8759 -1.5821 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7365 -3.9015 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4950 -4.5388 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8143 -4.7075 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7731 -3.3171 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8629 -0.8240 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 10 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 1 24 1 0 + 1 25 1 0 + 2 26 1 1 + 3 27 1 0 + 3 28 1 0 + 4 29 1 0 + 4 30 1 0 + 6 31 1 0 + 6 32 1 0 + 6 33 1 0 + 9 34 1 0 + 10 35 1 1 + 11 36 1 0 + 11 37 1 0 + 12 38 1 0 + 12 39 1 0 + 13 40 1 0 + 13 41 1 0 + 14 42 1 0 + 14 43 1 0 + 15 44 1 0 + 15 45 1 0 + 18 46 1 0 + 19 47 1 6 + 20 48 1 0 + 20 49 1 0 + 20 50 1 0 + 23 51 1 0 +M END diff --git a/structures_3d/UNPGTBHYKJOCCZ-DCAQKATOSA-N.xyz b/structures_3d/UNPGTBHYKJOCCZ-DCAQKATOSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4aed0f7a4361a413018d0a3dbeba1d3485eda02e --- /dev/null +++ b/structures_3d/UNPGTBHYKJOCCZ-DCAQKATOSA-N.xyz @@ -0,0 +1,53 @@ +51 + +N 3.025091 -2.899766 -0.817433 +C 3.206089 -1.788718 0.138515 +C 3.830062 -0.575896 -0.567325 +C 4.123469 0.554089 0.422033 +S 4.929506 1.976683 -0.386397 +C 3.498218 2.700900 -1.226224 +C 1.849677 -1.463257 0.801107 +O 1.618123 -1.719731 1.979388 +N 0.923426 -0.881216 -0.039443 +C -0.480028 -0.786006 0.350573 +C -1.081791 0.549978 -0.098636 +C -0.455357 1.738410 0.638965 +C -1.048422 3.065575 0.162166 +C -0.402263 4.248829 0.880733 +N -0.953294 5.500989 0.380225 +C -1.211123 -1.956319 -0.340210 +O -0.745104 -2.522645 -1.329353 +N -2.431326 -2.283184 0.212310 +C -3.332433 -3.211766 -0.473501 +C -4.149718 -3.987958 0.549836 +C -4.283335 -2.474690 -1.423616 +O -5.096767 -2.993012 -2.172848 +O -4.211848 -1.126107 -1.341736 +H 2.301234 -2.681490 -1.501323 +H 2.670889 -3.711550 -0.306251 +H 3.885657 -2.131285 0.928424 +H 4.767644 -0.889369 -1.046440 +H 3.170947 -0.219973 -1.367757 +H 4.806655 0.193886 1.198919 +H 3.216565 0.904431 0.924736 +H 3.806351 3.626320 -1.721040 +H 2.713867 2.941786 -0.504174 +H 3.106153 2.020978 -1.986173 +H 1.072883 -1.027498 -1.031943 +H -0.581303 -0.906094 1.435187 +H -2.164300 0.550484 0.077832 +H -0.943205 0.675420 -1.180642 +H -0.619729 1.627682 1.717886 +H 0.628628 1.750466 0.476869 +H -2.131359 3.067453 0.339276 +H -0.898046 3.162526 -0.920595 +H 0.679980 4.244403 0.715295 +H -0.575038 4.179045 1.959967 +H -1.950604 5.546515 0.584661 +H -0.527051 6.281690 0.878884 +H -2.875867 -1.582089 0.792299 +H -2.736521 -3.901488 -1.081321 +H -3.494991 -4.538825 1.234019 +H -4.814295 -4.707512 0.059809 +H -4.773133 -3.317068 1.152043 +H -4.862864 -0.824030 -2.011028 diff --git a/structures_3d/UPADCCSMVOQAGF-UHFFFAOYSA-N.pdb b/structures_3d/UPADCCSMVOQAGF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..13d52a866bda444cbd42e85358b58e55214b6117 --- /dev/null +++ b/structures_3d/UPADCCSMVOQAGF-UHFFFAOYSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 -5.800 0.454 1.064 1.00 0.00 C +HETATM 2 C2 UNL 1 -6.538 0.155 -0.078 1.00 0.00 C +HETATM 3 C3 UNL 1 -5.915 0.025 -1.322 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.528 0.206 -1.376 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.759 0.507 -0.252 1.00 0.00 C +HETATM 6 C6 UNL 1 -4.413 0.631 0.992 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.396 0.621 -0.681 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.387 0.393 -2.044 1.00 0.00 C +HETATM 9 N1 UNL 1 -3.669 0.136 -2.447 1.00 0.00 N +HETATM 10 C9 UNL 1 -1.204 0.945 0.165 1.00 0.00 C +HETATM 11 C10 UNL 1 -0.258 -0.240 0.392 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.855 -1.201 1.429 1.00 0.00 C +HETATM 13 O1 UNL 1 -1.800 -1.957 1.281 1.00 0.00 O +HETATM 14 O2 UNL 1 -0.275 -1.108 2.653 1.00 0.00 O +HETATM 15 N2 UNL 1 1.041 0.254 0.884 1.00 0.00 N +HETATM 16 C12 UNL 1 2.214 -0.381 0.532 1.00 0.00 C +HETATM 17 O3 UNL 1 2.269 -1.274 -0.311 1.00 0.00 O +HETATM 18 C13 UNL 1 3.439 0.085 1.327 1.00 0.00 C +HETATM 19 N3 UNL 1 4.646 -0.120 0.558 1.00 0.00 N +HETATM 20 C14 UNL 1 5.146 0.875 -0.254 1.00 0.00 C +HETATM 21 O4 UNL 1 4.757 2.039 -0.219 1.00 0.00 O +HETATM 22 C15 UNL 1 6.231 0.399 -1.229 1.00 0.00 C +HETATM 23 N4 UNL 1 6.703 -0.962 -0.898 1.00 0.00 N +HETATM 24 H1 UNL 1 -6.303 0.547 2.023 1.00 0.00 H +HETATM 25 H2 UNL 1 -7.614 0.018 -0.002 1.00 0.00 H +HETATM 26 H3 UNL 1 -6.492 -0.211 -2.210 1.00 0.00 H +HETATM 27 H4 UNL 1 -3.851 0.859 1.892 1.00 0.00 H +HETATM 28 H5 UNL 1 -1.575 0.388 -2.760 1.00 0.00 H +HETATM 29 H6 UNL 1 -3.951 -0.073 -3.394 1.00 0.00 H +HETATM 30 H7 UNL 1 -0.655 1.756 -0.333 1.00 0.00 H +HETATM 31 H8 UNL 1 -1.529 1.357 1.129 1.00 0.00 H +HETATM 32 H9 UNL 1 -0.092 -0.809 -0.529 1.00 0.00 H +HETATM 33 H10 UNL 1 -0.770 -1.777 3.175 1.00 0.00 H +HETATM 34 H11 UNL 1 1.021 0.691 1.798 1.00 0.00 H +HETATM 35 H12 UNL 1 3.336 1.138 1.606 1.00 0.00 H +HETATM 36 H13 UNL 1 3.511 -0.527 2.231 1.00 0.00 H +HETATM 37 H14 UNL 1 4.837 -1.059 0.209 1.00 0.00 H +HETATM 38 H15 UNL 1 7.072 1.098 -1.184 1.00 0.00 H +HETATM 39 H16 UNL 1 5.806 0.401 -2.237 1.00 0.00 H +HETATM 40 H17 UNL 1 7.189 -0.917 -0.000 1.00 0.00 H +HETATM 41 H18 UNL 1 7.410 -1.230 -1.582 1.00 0.00 H +CONECT 1 2 2 6 24 +CONECT 2 3 25 +CONECT 3 4 4 26 +CONECT 4 5 9 +CONECT 5 6 6 7 +CONECT 6 27 +CONECT 7 8 8 10 +CONECT 8 9 28 +CONECT 9 29 +CONECT 10 11 30 31 +CONECT 11 12 15 32 +CONECT 12 13 13 14 +CONECT 14 33 +CONECT 15 16 34 +CONECT 16 17 17 18 +CONECT 18 19 35 36 +CONECT 19 20 37 +CONECT 20 21 21 22 +CONECT 22 23 38 39 +CONECT 23 40 41 +END diff --git a/structures_3d/UPADCCSMVOQAGF-UHFFFAOYSA-N.sdf b/structures_3d/UPADCCSMVOQAGF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6326e7dc2a95c9e5a7515786e9c66608981bca71 --- /dev/null +++ b/structures_3d/UPADCCSMVOQAGF-UHFFFAOYSA-N.sdf @@ -0,0 +1,88 @@ + + RDKit 3D + + 41 42 0 0 0 0 0 0 0 0999 V2000 + -5.7999 0.4536 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5378 0.1551 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9151 0.0250 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5277 0.2063 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7587 0.5071 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4132 0.6314 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3963 0.6213 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3868 0.3932 -2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6686 0.1358 -2.4472 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2041 0.9447 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2580 -0.2403 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8545 -1.2005 1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8001 -1.9567 1.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2746 -1.1085 2.6531 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0409 0.2541 0.8841 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2142 -0.3813 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2687 -1.2739 -0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4386 0.0847 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6461 -0.1195 0.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1465 0.8746 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7572 2.0385 -0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2314 0.3994 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7029 -0.9618 -0.8976 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3031 0.5465 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6139 0.0179 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4919 -0.2108 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8513 0.8586 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5749 0.3877 -2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9510 -0.0734 -3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6554 1.7558 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5287 1.3573 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0918 -0.8093 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7702 -1.7768 3.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0213 0.6910 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3355 1.1378 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5106 -0.5272 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8367 -1.0586 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0725 1.0978 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8061 0.4014 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1887 -0.9173 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4098 -1.2304 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 11 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 6 1 1 0 + 9 4 1 0 + 1 24 1 0 + 2 25 1 0 + 3 26 1 0 + 6 27 1 0 + 8 28 1 0 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 11 32 1 0 + 14 33 1 0 + 15 34 1 0 + 18 35 1 0 + 18 36 1 0 + 19 37 1 0 + 22 38 1 0 + 22 39 1 0 + 23 40 1 0 + 23 41 1 0 +M END diff --git a/structures_3d/UPADCCSMVOQAGF-UHFFFAOYSA-N.xyz b/structures_3d/UPADCCSMVOQAGF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..98b78aee2253c60ef14f935214a60c1664246fad --- /dev/null +++ b/structures_3d/UPADCCSMVOQAGF-UHFFFAOYSA-N.xyz @@ -0,0 +1,43 @@ +41 + +C -5.799938 0.453569 1.064495 +C -6.537817 0.155144 -0.077790 +C -5.915065 0.024989 -1.322036 +C -4.527688 0.206343 -1.376416 +C -3.758726 0.507062 -0.251510 +C -4.413182 0.631429 0.991896 +C -2.396337 0.621348 -0.680997 +C -2.386765 0.393165 -2.043886 +N -3.668600 0.135807 -2.447185 +C -1.204078 0.944749 0.165410 +C -0.258031 -0.240293 0.392390 +C -0.854537 -1.200548 1.429400 +O -1.800071 -1.956684 1.280707 +O -0.274616 -1.108460 2.653057 +N 1.040881 0.254066 0.884058 +C 2.214211 -0.381267 0.532115 +O 2.268674 -1.273902 -0.310654 +C 3.438571 0.084735 1.327055 +N 4.646115 -0.119549 0.558022 +C 5.146479 0.874639 -0.253808 +O 4.757210 2.038548 -0.219148 +C 6.231429 0.399404 -1.229032 +N 6.702861 -0.961841 -0.897607 +H -6.303115 0.546535 2.023476 +H -7.613899 0.017937 -0.001702 +H -6.491874 -0.210846 -2.210118 +H -3.851322 0.858635 1.892005 +H -1.574937 0.387711 -2.759804 +H -3.951031 -0.073371 -3.394420 +H -0.655357 1.755839 -0.333476 +H -1.528656 1.357325 1.129314 +H -0.091819 -0.809314 -0.528878 +H -0.770250 -1.776821 3.174578 +H 1.021350 0.691024 1.798307 +H 3.335531 1.137776 1.605851 +H 3.510624 -0.527188 2.230992 +H 4.836745 -1.058561 0.209071 +H 7.072468 1.097795 -1.184284 +H 5.806135 0.401393 -2.236922 +H 7.188673 -0.917304 -0.000289 +H 7.409754 -1.230378 -1.582237 diff --git a/structures_3d/UQCNQQPKEMMQMJ-UHFFFAOYSA-N.pdb b/structures_3d/UQCNQQPKEMMQMJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a5eb546279558867c765477c6043b3fbb2d0ebc9 --- /dev/null +++ b/structures_3d/UQCNQQPKEMMQMJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,104 @@ +HETATM 1 C1 UNL 1 1.362 -3.040 -1.504 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.139 -3.329 -1.512 1.00 0.00 C +HETATM 3 O1 UNL 1 -0.684 -2.936 -2.768 1.00 0.00 O +HETATM 4 C3 UNL 1 -2.001 -3.435 -3.024 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.062 -3.029 -1.996 1.00 0.00 C +HETATM 6 O2 UNL 1 -3.098 -1.604 -1.898 1.00 0.00 O +HETATM 7 C5 UNL 1 -3.931 -1.150 -0.896 1.00 0.00 C +HETATM 8 N1 UNL 1 -4.842 -1.994 -0.358 1.00 0.00 N +HETATM 9 C6 UNL 1 -5.634 -1.477 0.601 1.00 0.00 C +HETATM 10 C7 UNL 1 -6.600 -2.283 1.194 1.00 0.00 C +HETATM 11 C8 UNL 1 -7.443 -1.794 2.192 1.00 0.00 C +HETATM 12 C9 UNL 1 -7.321 -0.474 2.607 1.00 0.00 C +HETATM 13 C10 UNL 1 -6.356 0.347 2.021 1.00 0.00 C +HETATM 14 C11 UNL 1 -5.511 -0.127 1.025 1.00 0.00 C +HETATM 15 N2 UNL 1 -4.597 0.702 0.487 1.00 0.00 N +HETATM 16 C12 UNL 1 -3.809 0.175 -0.479 1.00 0.00 C +HETATM 17 O3 UNL 1 -2.866 0.972 -1.091 1.00 0.00 O +HETATM 18 C13 UNL 1 -2.545 2.146 -0.345 1.00 0.00 C +HETATM 19 C14 UNL 1 -1.294 2.759 -0.967 1.00 0.00 C +HETATM 20 O4 UNL 1 -0.846 3.863 -0.180 1.00 0.00 O +HETATM 21 C15 UNL 1 0.419 4.363 -0.617 1.00 0.00 C +HETATM 22 C16 UNL 1 1.577 3.583 0.007 1.00 0.00 C +HETATM 23 O5 UNL 1 2.809 4.011 -0.576 1.00 0.00 O +HETATM 24 C17 UNL 1 3.933 3.275 -0.082 1.00 0.00 C +HETATM 25 C18 UNL 1 4.080 1.920 -0.787 1.00 0.00 C +HETATM 26 O6 UNL 1 5.240 1.178 -0.396 1.00 0.00 O +HETATM 27 C19 UNL 1 5.333 0.875 0.935 1.00 0.00 C +HETATM 28 C20 UNL 1 6.569 1.167 1.521 1.00 0.00 C +HETATM 29 C21 UNL 1 6.781 0.937 2.882 1.00 0.00 C +HETATM 30 C22 UNL 1 5.758 0.408 3.665 1.00 0.00 C +HETATM 31 C23 UNL 1 4.533 0.085 3.082 1.00 0.00 C +HETATM 32 C24 UNL 1 4.330 0.288 1.714 1.00 0.00 C +HETATM 33 O7 UNL 1 3.113 -0.092 1.217 1.00 0.00 O +HETATM 34 C25 UNL 1 3.228 -1.315 0.474 1.00 0.00 C +HETATM 35 C26 UNL 1 1.911 -2.079 0.603 1.00 0.00 C +HETATM 36 O8 UNL 1 1.918 -3.257 -0.206 1.00 0.00 O +HETATM 37 H1 UNL 1 1.858 -3.730 -2.195 1.00 0.00 H +HETATM 38 H2 UNL 1 1.578 -2.030 -1.872 1.00 0.00 H +HETATM 39 H3 UNL 1 -0.631 -2.772 -0.708 1.00 0.00 H +HETATM 40 H4 UNL 1 -0.308 -4.398 -1.334 1.00 0.00 H +HETATM 41 H5 UNL 1 -2.285 -3.037 -4.004 1.00 0.00 H +HETATM 42 H6 UNL 1 -1.955 -4.526 -3.113 1.00 0.00 H +HETATM 43 H7 UNL 1 -2.822 -3.471 -1.023 1.00 0.00 H +HETATM 44 H8 UNL 1 -4.034 -3.404 -2.337 1.00 0.00 H +HETATM 45 H9 UNL 1 -6.697 -3.316 0.869 1.00 0.00 H +HETATM 46 H10 UNL 1 -8.190 -2.444 2.641 1.00 0.00 H +HETATM 47 H11 UNL 1 -7.970 -0.079 3.385 1.00 0.00 H +HETATM 48 H12 UNL 1 -6.262 1.380 2.347 1.00 0.00 H +HETATM 49 H13 UNL 1 -2.338 1.907 0.708 1.00 0.00 H +HETATM 50 H14 UNL 1 -3.370 2.868 -0.387 1.00 0.00 H +HETATM 51 H15 UNL 1 -1.515 3.099 -1.986 1.00 0.00 H +HETATM 52 H16 UNL 1 -0.514 1.993 -1.041 1.00 0.00 H +HETATM 53 H17 UNL 1 0.482 4.367 -1.713 1.00 0.00 H +HETATM 54 H18 UNL 1 0.489 5.411 -0.304 1.00 0.00 H +HETATM 55 H19 UNL 1 1.595 3.755 1.090 1.00 0.00 H +HETATM 56 H20 UNL 1 1.436 2.509 -0.149 1.00 0.00 H +HETATM 57 H21 UNL 1 3.867 3.177 1.007 1.00 0.00 H +HETATM 58 H22 UNL 1 4.828 3.875 -0.280 1.00 0.00 H +HETATM 59 H23 UNL 1 4.190 2.114 -1.862 1.00 0.00 H +HETATM 60 H24 UNL 1 3.176 1.310 -0.719 1.00 0.00 H +HETATM 61 H25 UNL 1 7.367 1.593 0.918 1.00 0.00 H +HETATM 62 H26 UNL 1 7.742 1.179 3.330 1.00 0.00 H +HETATM 63 H27 UNL 1 5.917 0.238 4.727 1.00 0.00 H +HETATM 64 H28 UNL 1 3.740 -0.342 3.691 1.00 0.00 H +HETATM 65 H29 UNL 1 3.427 -1.082 -0.580 1.00 0.00 H +HETATM 66 H30 UNL 1 4.048 -1.952 0.833 1.00 0.00 H +HETATM 67 H31 UNL 1 1.785 -2.396 1.645 1.00 0.00 H +HETATM 68 H32 UNL 1 1.053 -1.434 0.376 1.00 0.00 H +CONECT 1 2 36 37 38 +CONECT 2 3 39 40 +CONECT 3 4 +CONECT 4 5 41 42 +CONECT 5 6 43 44 +CONECT 6 7 +CONECT 7 8 8 16 +CONECT 8 9 +CONECT 9 10 10 14 +CONECT 10 11 45 +CONECT 11 12 12 46 +CONECT 12 13 47 +CONECT 13 14 14 48 +CONECT 14 15 +CONECT 15 16 16 +CONECT 16 17 +CONECT 17 18 +CONECT 18 19 49 50 +CONECT 19 20 51 52 +CONECT 20 21 +CONECT 21 22 53 54 +CONECT 22 23 55 56 +CONECT 23 24 +CONECT 24 25 57 58 +CONECT 25 26 59 60 +CONECT 26 27 +CONECT 27 28 28 32 +CONECT 28 29 61 +CONECT 29 30 30 62 +CONECT 30 31 63 +CONECT 31 32 32 64 +CONECT 32 33 +CONECT 33 34 +CONECT 34 35 65 66 +CONECT 35 36 67 68 +END diff --git a/structures_3d/UQCNQQPKEMMQMJ-UHFFFAOYSA-N.sdf b/structures_3d/UQCNQQPKEMMQMJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e6bf97ed1dbe23d5073da00d84c7036af25ef944 --- /dev/null +++ b/structures_3d/UQCNQQPKEMMQMJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,144 @@ + + RDKit 3D + + 68 71 0 0 0 0 0 0 0 0999 V2000 + 1.3615 -3.0402 -1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1394 -3.3294 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6841 -2.9355 -2.7681 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0011 -3.4349 -3.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0623 -3.0286 -1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0980 -1.6041 -1.8983 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9311 -1.1500 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8422 -1.9940 -0.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6345 -1.4774 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5998 -2.2830 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4430 -1.7938 2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3209 -0.4739 2.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3563 0.3467 2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5108 -0.1273 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5969 0.7016 0.4866 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8094 0.1746 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8659 0.9715 -1.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5449 2.1459 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2939 2.7591 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8462 3.8627 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4191 4.3635 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5765 3.5827 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8091 4.0107 -0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9328 3.2746 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0800 1.9200 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2405 1.1783 -0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3332 0.8752 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5692 1.1670 1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7814 0.9370 2.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7582 0.4080 3.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5326 0.0848 3.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3304 0.2882 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1129 -0.0921 1.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2280 -1.3146 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9106 -2.0791 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9181 -3.2566 -0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8579 -3.7301 -2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5781 -2.0302 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6307 -2.7718 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3079 -4.3979 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2854 -3.0372 -4.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9555 -4.5260 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8222 -3.4709 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0339 -3.4039 -2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6971 -3.3164 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1902 -2.4439 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9703 -0.0791 3.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2617 1.3800 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3384 1.9069 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3701 2.8684 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5151 3.0991 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5138 1.9927 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4818 4.3675 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4893 5.4110 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5946 3.7555 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4364 2.5094 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8670 3.1774 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8283 3.8746 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1899 2.1136 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1760 1.3097 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3672 1.5933 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7424 1.1787 3.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9170 0.2379 4.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7401 -0.3422 3.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4274 -1.0816 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0478 -1.9520 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7848 -2.3957 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0527 -1.4345 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 1 1 0 + 16 7 1 0 + 14 9 1 0 + 32 27 1 0 + 1 37 1 0 + 1 38 1 0 + 2 39 1 0 + 2 40 1 0 + 4 41 1 0 + 4 42 1 0 + 5 43 1 0 + 5 44 1 0 + 10 45 1 0 + 11 46 1 0 + 12 47 1 0 + 13 48 1 0 + 18 49 1 0 + 18 50 1 0 + 19 51 1 0 + 19 52 1 0 + 21 53 1 0 + 21 54 1 0 + 22 55 1 0 + 22 56 1 0 + 24 57 1 0 + 24 58 1 0 + 25 59 1 0 + 25 60 1 0 + 28 61 1 0 + 29 62 1 0 + 30 63 1 0 + 31 64 1 0 + 34 65 1 0 + 34 66 1 0 + 35 67 1 0 + 35 68 1 0 +M END diff --git a/structures_3d/UQCNQQPKEMMQMJ-UHFFFAOYSA-N.xyz b/structures_3d/UQCNQQPKEMMQMJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7b09cffdefdeccc6af37e0f486db9bf93e01c1f3 --- /dev/null +++ b/structures_3d/UQCNQQPKEMMQMJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,70 @@ +68 + +C 1.361516 -3.040213 -1.504401 +C -0.139382 -3.329368 -1.511944 +O -0.684115 -2.935510 -2.768086 +C -2.001101 -3.434937 -3.023794 +C -3.062294 -3.028616 -1.996014 +O -3.097950 -1.604088 -1.898332 +C -3.931095 -1.150000 -0.896423 +N -4.842162 -1.993959 -0.357968 +C -5.634458 -1.477419 0.601303 +C -6.599780 -2.283041 1.193558 +C -7.443015 -1.793791 2.192103 +C -7.320908 -0.473854 2.607403 +C -6.356275 0.346721 2.020943 +C -5.510754 -0.127287 1.025203 +N -4.596950 0.701568 0.486558 +C -3.809379 0.174574 -0.479359 +O -2.865858 0.971528 -1.090516 +C -2.544856 2.145859 -0.344866 +C -1.293933 2.759119 -0.966708 +O -0.846240 3.862661 -0.179519 +C 0.419113 4.363499 -0.617479 +C 1.576534 3.582692 0.006645 +O 2.809138 4.010731 -0.575567 +C 3.932757 3.274607 -0.081885 +C 4.080037 1.919998 -0.786840 +O 5.240468 1.178316 -0.396009 +C 5.333203 0.875217 0.934541 +C 6.569208 1.166964 1.520859 +C 6.781444 0.937010 2.881592 +C 5.758173 0.408002 3.665418 +C 4.532638 0.084830 3.082225 +C 4.330370 0.288201 1.713964 +O 3.112929 -0.092084 1.217258 +C 3.228049 -1.314560 0.473534 +C 1.910618 -2.079077 0.603210 +O 1.918119 -3.256579 -0.205697 +H 1.857862 -3.730144 -2.195272 +H 1.578129 -2.030178 -1.872353 +H -0.630718 -2.771777 -0.708370 +H -0.307882 -4.397865 -1.333769 +H -2.285415 -3.037215 -4.004140 +H -1.955494 -4.526017 -3.113139 +H -2.822240 -3.470929 -1.022724 +H -4.033888 -3.403882 -2.336579 +H -6.697119 -3.316402 0.868847 +H -8.190201 -2.443932 2.641024 +H -7.970329 -0.079135 3.384863 +H -6.261742 1.380015 2.347062 +H -2.338432 1.906937 0.707725 +H -3.370126 2.868354 -0.386860 +H -1.515089 3.099141 -1.985536 +H -0.513800 1.992660 -1.040659 +H 0.481782 4.367450 -1.712714 +H 0.489335 5.411035 -0.303892 +H 1.594642 3.755458 1.090052 +H 1.436410 2.509367 -0.149452 +H 3.866993 3.177407 1.006897 +H 4.828306 3.874616 -0.279745 +H 4.189866 2.113643 -1.861806 +H 3.175986 1.309697 -0.718886 +H 7.367170 1.593337 0.917544 +H 7.742359 1.178712 3.330059 +H 5.916999 0.237885 4.727300 +H 3.740058 -0.342188 3.691360 +H 3.427442 -1.081586 -0.579659 +H 4.047817 -1.952029 0.833382 +H 1.784829 -2.395674 1.644529 +H 1.052680 -1.434478 0.375665 diff --git a/structures_3d/UQFSVBXCNGCBBW-UHFFFAOYSA-M.pdb b/structures_3d/UQFSVBXCNGCBBW-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6fef7ac4024d6bce28d0aa174d8239eeda30d52c --- /dev/null +++ b/structures_3d/UQFSVBXCNGCBBW-UHFFFAOYSA-M.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 0.485 0.388 -2.551 1.00 0.00 C +HETATM 2 C2 UNL 1 0.238 0.818 -1.139 1.00 0.00 C +HETATM 3 N1 UNL 1 -0.062 -0.248 -0.228 1.00 0.00 N1+ +HETATM 4 C3 UNL 1 -1.416 -0.731 -0.350 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.464 0.326 -0.237 1.00 0.00 C +HETATM 6 C5 UNL 1 0.233 0.285 1.081 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.053 -0.621 2.223 1.00 0.00 C +HETATM 8 C7 UNL 1 0.782 -1.408 -0.490 1.00 0.00 C +HETATM 9 C8 UNL 1 2.211 -1.174 -0.094 1.00 0.00 C +HETATM 10 I1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 I1- +HETATM 11 H1 UNL 1 -0.394 -0.049 -3.051 1.00 0.00 H +HETATM 12 H2 UNL 1 0.716 1.324 -3.118 1.00 0.00 H +HETATM 13 H3 UNL 1 1.412 -0.223 -2.675 1.00 0.00 H +HETATM 14 H4 UNL 1 -0.570 1.566 -1.151 1.00 0.00 H +HETATM 15 H5 UNL 1 1.182 1.308 -0.786 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.496 -1.165 -1.377 1.00 0.00 H +HETATM 17 H7 UNL 1 -1.534 -1.577 0.343 1.00 0.00 H +HETATM 18 H8 UNL 1 -2.194 1.189 0.382 1.00 0.00 H +HETATM 19 H9 UNL 1 -2.783 0.682 -1.246 1.00 0.00 H +HETATM 20 H10 UNL 1 -3.364 -0.136 0.241 1.00 0.00 H +HETATM 21 H11 UNL 1 -0.340 1.220 1.234 1.00 0.00 H +HETATM 22 H12 UNL 1 1.305 0.607 1.044 1.00 0.00 H +HETATM 23 H13 UNL 1 0.013 -1.692 2.023 1.00 0.00 H +HETATM 24 H14 UNL 1 0.708 -0.413 3.019 1.00 0.00 H +HETATM 25 H15 UNL 1 -1.031 -0.366 2.701 1.00 0.00 H +HETATM 26 H16 UNL 1 0.653 -1.738 -1.538 1.00 0.00 H +HETATM 27 H17 UNL 1 0.409 -2.273 0.108 1.00 0.00 H +HETATM 28 H18 UNL 1 2.294 -1.219 1.010 1.00 0.00 H +HETATM 29 H19 UNL 1 2.798 -2.029 -0.505 1.00 0.00 H +HETATM 30 H20 UNL 1 2.629 -0.248 -0.527 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 14 15 +CONECT 3 4 6 8 +CONECT 4 5 16 17 +CONECT 5 18 19 20 +CONECT 6 7 21 22 +CONECT 7 23 24 25 +CONECT 8 9 26 27 +CONECT 9 28 29 30 +END diff --git a/structures_3d/UQFSVBXCNGCBBW-UHFFFAOYSA-M.sdf b/structures_3d/UQFSVBXCNGCBBW-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e63ae2025de6d2872c38ef730af3b91f9a46d1f8 --- /dev/null +++ b/structures_3d/UQFSVBXCNGCBBW-UHFFFAOYSA-M.sdf @@ -0,0 +1,64 @@ + + RDKit 3D + + 30 28 0 0 0 0 0 0 0 0999 V2000 + 0.4851 0.3877 -2.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2385 0.8176 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0619 -0.2475 -0.2276 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4162 -0.7312 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4645 0.3258 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2333 0.2854 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0526 -0.6211 2.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7820 -1.4080 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2115 -1.1740 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3938 -0.0489 -3.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7160 1.3237 -3.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4124 -0.2231 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5700 1.5660 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1816 1.3082 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4960 -1.1654 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5345 -1.5774 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1942 1.1890 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7826 0.6819 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3645 -0.1363 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3401 1.2204 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3055 0.6071 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0126 -1.6916 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7080 -0.4133 3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0311 -0.3659 2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6525 -1.7378 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4093 -2.2732 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2936 -1.2191 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7981 -2.0292 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6290 -0.2478 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 3 8 1 0 + 8 9 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 7 25 1 0 + 8 26 1 0 + 8 27 1 0 + 9 28 1 0 + 9 29 1 0 + 9 30 1 0 +M CHG 2 3 1 10 -1 +M END diff --git a/structures_3d/UQFSVBXCNGCBBW-UHFFFAOYSA-M.xyz b/structures_3d/UQFSVBXCNGCBBW-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a648d6a56fe8dfbf563d5b3ab4f4ec155d4ea7c8 --- /dev/null +++ b/structures_3d/UQFSVBXCNGCBBW-UHFFFAOYSA-M.xyz @@ -0,0 +1,32 @@ +30 + +C 0.485097 0.387651 -2.551401 +C 0.238495 0.817630 -1.139489 +N -0.061883 -0.247535 -0.227591 +C -1.416172 -0.731195 -0.349603 +C -2.464468 0.325825 -0.237492 +C 0.233316 0.285393 1.080858 +C -0.052601 -0.621062 2.223359 +C 0.781968 -1.407992 -0.490170 +C 2.211488 -1.173998 -0.093946 +I -4.990559 0.713629 -2.431906 +H -0.393823 -0.048935 -3.051438 +H 0.715978 1.323682 -3.118182 +H 1.412365 -0.223125 -2.675001 +H -0.569974 1.565962 -1.151265 +H 1.181610 1.308239 -0.785670 +H -1.496050 -1.165413 -1.376954 +H -1.534464 -1.577392 0.343262 +H -2.194239 1.188971 0.381678 +H -2.782565 0.681947 -1.246319 +H -3.364479 -0.136309 0.240512 +H -0.340109 1.220386 1.233965 +H 1.305497 0.607069 1.043557 +H 0.012595 -1.691552 2.022812 +H 0.708031 -0.413263 3.019098 +H -1.031126 -0.365944 2.701304 +H 0.652508 -1.737798 -1.538187 +H 0.409291 -2.273153 0.107831 +H 2.293562 -1.219137 1.010220 +H 2.798074 -2.029202 -0.504632 +H 2.629016 -0.247806 -0.526556 diff --git a/structures_3d/UQXNEWQGGVUVQA-UHFFFAOYSA-N.pdb b/structures_3d/UQXNEWQGGVUVQA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c9c9f33bcbfc9b39a336240c6df7442bbc940cb4 --- /dev/null +++ b/structures_3d/UQXNEWQGGVUVQA-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 -0.394 -1.073 -0.332 1.00 0.00 C +HETATM 2 C2 UNL 1 0.671 -0.011 -0.047 1.00 0.00 C +HETATM 3 C3 UNL 1 2.077 -0.614 -0.080 1.00 0.00 C +HETATM 4 C4 UNL 1 3.142 0.443 0.207 1.00 0.00 C +HETATM 5 C5 UNL 1 4.528 -0.142 0.176 1.00 0.00 C +HETATM 6 O1 UNL 1 4.843 -1.299 -0.041 1.00 0.00 O +HETATM 7 O2 UNL 1 5.470 0.789 0.427 1.00 0.00 O +HETATM 8 C6 UNL 1 -1.813 -0.502 -0.421 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.319 0.072 0.907 1.00 0.00 C +HETATM 10 C8 UNL 1 -3.802 0.451 0.878 1.00 0.00 C +HETATM 11 N1 UNL 1 -4.074 1.548 -0.044 1.00 0.00 N +HETATM 12 H1 UNL 1 -0.163 -1.565 -1.285 1.00 0.00 H +HETATM 13 H2 UNL 1 -0.358 -1.851 0.441 1.00 0.00 H +HETATM 14 H3 UNL 1 0.498 0.439 0.937 1.00 0.00 H +HETATM 15 H4 UNL 1 0.598 0.792 -0.790 1.00 0.00 H +HETATM 16 H5 UNL 1 2.262 -1.066 -1.062 1.00 0.00 H +HETATM 17 H6 UNL 1 2.150 -1.422 0.658 1.00 0.00 H +HETATM 18 H7 UNL 1 2.976 0.877 1.199 1.00 0.00 H +HETATM 19 H8 UNL 1 3.089 1.238 -0.545 1.00 0.00 H +HETATM 20 H9 UNL 1 6.313 0.291 0.379 1.00 0.00 H +HETATM 21 H10 UNL 1 -2.485 -1.308 -0.741 1.00 0.00 H +HETATM 22 H11 UNL 1 -1.842 0.266 -1.203 1.00 0.00 H +HETATM 23 H12 UNL 1 -1.728 0.953 1.186 1.00 0.00 H +HETATM 24 H13 UNL 1 -2.171 -0.672 1.699 1.00 0.00 H +HETATM 25 H14 UNL 1 -4.410 -0.418 0.604 1.00 0.00 H +HETATM 26 H15 UNL 1 -4.108 0.759 1.884 1.00 0.00 H +HETATM 27 H16 UNL 1 -5.068 1.771 -0.015 1.00 0.00 H +HETATM 28 H17 UNL 1 -3.881 1.252 -1.000 1.00 0.00 H +CONECT 1 2 8 12 13 +CONECT 2 3 14 15 +CONECT 3 4 16 17 +CONECT 4 5 18 19 +CONECT 5 6 6 7 +CONECT 7 20 +CONECT 8 9 21 22 +CONECT 9 10 23 24 +CONECT 10 11 25 26 +CONECT 11 27 28 +END diff --git a/structures_3d/UQXNEWQGGVUVQA-UHFFFAOYSA-N.sdf b/structures_3d/UQXNEWQGGVUVQA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ce162b4f4668682f9f335e26412f4006c439e6a8 --- /dev/null +++ b/structures_3d/UQXNEWQGGVUVQA-UHFFFAOYSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 28 27 0 0 0 0 0 0 0 0999 V2000 + -0.3937 -1.0728 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6708 -0.0110 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0767 -0.6135 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1416 0.4431 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5276 -0.1417 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8429 -1.2987 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4698 0.7890 0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8129 -0.5022 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3188 0.0724 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 0.4512 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0743 1.5476 -0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1632 -1.5645 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3576 -1.8507 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4982 0.4395 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5980 0.7917 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2624 -1.0662 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1499 -1.4221 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9761 0.8774 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0886 1.2381 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3128 0.2911 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4849 -1.3080 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8422 0.2655 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7280 0.9528 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1715 -0.6716 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4095 -0.4184 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1077 0.7587 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0684 1.7713 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8812 1.2523 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 1 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 7 20 1 0 + 8 21 1 0 + 8 22 1 0 + 9 23 1 0 + 9 24 1 0 + 10 25 1 0 + 10 26 1 0 + 11 27 1 0 + 11 28 1 0 +M END diff --git a/structures_3d/UQXNEWQGGVUVQA-UHFFFAOYSA-N.xyz b/structures_3d/UQXNEWQGGVUVQA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fb538d97e806a2941d030edc3469f63684ae7682 --- /dev/null +++ b/structures_3d/UQXNEWQGGVUVQA-UHFFFAOYSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -0.393699 -1.072831 -0.331599 +C 0.670825 -0.011022 -0.046666 +C 2.076672 -0.613507 -0.080065 +C 3.141617 0.443069 0.207400 +C 4.527620 -0.141718 0.176014 +O 4.842922 -1.298732 -0.040572 +O 5.469845 0.788972 0.426714 +C -1.812872 -0.502238 -0.420814 +C -2.318779 0.072426 0.906530 +C -3.801737 0.451152 0.877813 +N -4.074253 1.547566 -0.043833 +H -0.163200 -1.564524 -1.284943 +H -0.357649 -1.850667 0.440842 +H 0.498194 0.439476 0.937106 +H 0.598020 0.791697 -0.790285 +H 2.262394 -1.066218 -1.062164 +H 2.149896 -1.422084 0.658067 +H 2.976117 0.877398 1.199489 +H 3.088608 1.238085 -0.544543 +H 6.312769 0.291092 0.378623 +H -2.484893 -1.307974 -0.741193 +H -1.842176 0.265504 -1.202628 +H -1.727991 0.952782 1.185906 +H -2.171494 -0.671568 1.699189 +H -4.409512 -0.418429 0.604337 +H -4.107691 0.758683 1.883719 +H -5.068376 1.771348 -0.015182 +H -3.881178 1.252264 -0.999674 diff --git a/structures_3d/URGPVYGVWLIRGT-DCAQKATOSA-N.pdb b/structures_3d/URGPVYGVWLIRGT-DCAQKATOSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cd1ec1c46b43c7a47535e46e8f185a97460e67e3 --- /dev/null +++ b/structures_3d/URGPVYGVWLIRGT-DCAQKATOSA-N.pdb @@ -0,0 +1,72 @@ +HETATM 1 C1 UNL 1 -5.937 -2.843 0.957 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.837 -2.056 1.652 1.00 0.00 C +HETATM 3 C3 UNL 1 -5.445 -0.874 2.405 1.00 0.00 C +HETATM 4 O1 UNL 1 -5.488 0.283 2.014 1.00 0.00 O +HETATM 5 O2 UNL 1 -6.001 -1.221 3.583 1.00 0.00 O +HETATM 6 N1 UNL 1 -3.885 -1.533 0.670 1.00 0.00 N +HETATM 7 C4 UNL 1 -2.573 -1.301 1.033 1.00 0.00 C +HETATM 8 O3 UNL 1 -2.103 -1.669 2.108 1.00 0.00 O +HETATM 9 C5 UNL 1 -1.747 -0.511 -0.001 1.00 0.00 C +HETATM 10 C6 UNL 1 -2.145 0.974 -0.027 1.00 0.00 C +HETATM 11 C7 UNL 1 -1.858 1.693 1.292 1.00 0.00 C +HETATM 12 S1 UNL 1 -2.317 3.460 1.221 1.00 0.00 S +HETATM 13 C8 UNL 1 -0.997 4.073 0.144 1.00 0.00 C +HETATM 14 N2 UNL 1 -0.335 -0.709 0.280 1.00 0.00 N +HETATM 15 C9 UNL 1 0.672 -0.407 -0.605 1.00 0.00 C +HETATM 16 O4 UNL 1 0.461 0.019 -1.736 1.00 0.00 O +HETATM 17 C10 UNL 1 2.083 -0.714 -0.044 1.00 0.00 C +HETATM 18 C11 UNL 1 3.167 0.020 -0.851 1.00 0.00 C +HETATM 19 C12 UNL 1 4.595 -0.348 -0.432 1.00 0.00 C +HETATM 20 C13 UNL 1 5.672 0.378 -1.247 1.00 0.00 C +HETATM 21 C14 UNL 1 5.733 -0.069 -2.708 1.00 0.00 C +HETATM 22 N3 UNL 1 6.838 0.581 -3.405 1.00 0.00 N +HETATM 23 N4 UNL 1 2.115 -0.373 1.398 1.00 0.00 N +HETATM 24 H1 UNL 1 -6.496 -2.213 0.255 1.00 0.00 H +HETATM 25 H2 UNL 1 -6.652 -3.245 1.682 1.00 0.00 H +HETATM 26 H3 UNL 1 -5.517 -3.681 0.390 1.00 0.00 H +HETATM 27 H4 UNL 1 -4.303 -2.690 2.367 1.00 0.00 H +HETATM 28 H5 UNL 1 -6.324 -0.374 3.956 1.00 0.00 H +HETATM 29 H6 UNL 1 -4.275 -0.931 -0.046 1.00 0.00 H +HETATM 30 H7 UNL 1 -1.942 -0.947 -0.989 1.00 0.00 H +HETATM 31 H8 UNL 1 -1.603 1.462 -0.844 1.00 0.00 H +HETATM 32 H9 UNL 1 -3.212 1.061 -0.263 1.00 0.00 H +HETATM 33 H10 UNL 1 -2.444 1.246 2.101 1.00 0.00 H +HETATM 34 H11 UNL 1 -0.803 1.619 1.575 1.00 0.00 H +HETATM 35 H12 UNL 1 -0.017 3.780 0.530 1.00 0.00 H +HETATM 36 H13 UNL 1 -1.043 5.165 0.114 1.00 0.00 H +HETATM 37 H14 UNL 1 -1.121 3.701 -0.875 1.00 0.00 H +HETATM 38 H15 UNL 1 -0.050 -0.967 1.227 1.00 0.00 H +HETATM 39 H16 UNL 1 2.224 -1.797 -0.144 1.00 0.00 H +HETATM 40 H17 UNL 1 3.030 -0.220 -1.912 1.00 0.00 H +HETATM 41 H18 UNL 1 3.025 1.105 -0.762 1.00 0.00 H +HETATM 42 H19 UNL 1 4.739 -1.432 -0.515 1.00 0.00 H +HETATM 43 H20 UNL 1 4.747 -0.086 0.621 1.00 0.00 H +HETATM 44 H21 UNL 1 6.642 0.183 -0.771 1.00 0.00 H +HETATM 45 H22 UNL 1 5.507 1.461 -1.191 1.00 0.00 H +HETATM 46 H23 UNL 1 4.805 0.178 -3.231 1.00 0.00 H +HETATM 47 H24 UNL 1 5.866 -1.154 -2.768 1.00 0.00 H +HETATM 48 H25 UNL 1 6.725 1.593 -3.359 1.00 0.00 H +HETATM 49 H26 UNL 1 7.716 0.374 -2.930 1.00 0.00 H +HETATM 50 H27 UNL 1 2.998 -0.687 1.798 1.00 0.00 H +HETATM 51 H28 UNL 1 2.109 0.643 1.495 1.00 0.00 H +CONECT 1 2 24 25 26 +CONECT 2 3 6 27 +CONECT 3 4 4 5 +CONECT 5 28 +CONECT 6 7 29 +CONECT 7 8 8 9 +CONECT 9 10 14 30 +CONECT 10 11 31 32 +CONECT 11 12 33 34 +CONECT 12 13 +CONECT 13 35 36 37 +CONECT 14 15 38 +CONECT 15 16 16 17 +CONECT 17 18 23 39 +CONECT 18 19 40 41 +CONECT 19 20 42 43 +CONECT 20 21 44 45 +CONECT 21 22 46 47 +CONECT 22 48 49 +CONECT 23 50 51 +END diff --git a/structures_3d/URGPVYGVWLIRGT-DCAQKATOSA-N.sdf b/structures_3d/URGPVYGVWLIRGT-DCAQKATOSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1c9c41d2600d93f102523ebdc62b39b0733d286e --- /dev/null +++ b/structures_3d/URGPVYGVWLIRGT-DCAQKATOSA-N.sdf @@ -0,0 +1,106 @@ + + RDKit 3D + + 51 50 0 0 0 0 0 0 0 0999 V2000 + -5.9369 -2.8430 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8374 -2.0557 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4451 -0.8745 2.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4883 0.2829 2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0010 -1.2214 3.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8845 -1.5335 0.6703 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5733 -1.3007 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1026 -1.6692 2.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7471 -0.5112 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1446 0.9737 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8580 1.6933 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3166 3.4595 1.2213 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9970 4.0734 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3349 -0.7094 0.2802 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6720 -0.4074 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4611 0.0191 -1.7361 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0831 -0.7138 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1668 0.0198 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5950 -0.3478 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6725 0.3778 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7334 -0.0689 -2.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8384 0.5813 -3.4054 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1147 -0.3735 1.3975 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4961 -2.2129 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6517 -3.2449 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5168 -3.6805 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3028 -2.6899 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3243 -0.3740 3.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2750 -0.9309 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9419 -0.9467 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6029 1.4621 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2125 1.0612 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4445 1.2463 2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8033 1.6195 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0174 3.7799 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0428 5.1655 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1214 3.7006 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0503 -0.9671 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2244 -1.7970 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0299 -0.2200 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0255 1.1050 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7389 -1.4318 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7473 -0.0859 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6425 0.1828 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5068 1.4610 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8045 0.1776 -3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8663 -1.1543 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7250 1.5933 -3.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7157 0.3744 -2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9981 -0.6867 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1092 0.6427 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 9 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 17 23 1 0 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 2 27 1 0 + 5 28 1 0 + 6 29 1 0 + 9 30 1 0 + 10 31 1 0 + 10 32 1 0 + 11 33 1 0 + 11 34 1 0 + 13 35 1 0 + 13 36 1 0 + 13 37 1 0 + 14 38 1 0 + 17 39 1 0 + 18 40 1 0 + 18 41 1 0 + 19 42 1 0 + 19 43 1 0 + 20 44 1 0 + 20 45 1 0 + 21 46 1 0 + 21 47 1 0 + 22 48 1 0 + 22 49 1 0 + 23 50 1 0 + 23 51 1 0 +M END diff --git a/structures_3d/URGPVYGVWLIRGT-DCAQKATOSA-N.xyz b/structures_3d/URGPVYGVWLIRGT-DCAQKATOSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5c73270167b85562f9b704123c37f7e2c9e9fd75 --- /dev/null +++ b/structures_3d/URGPVYGVWLIRGT-DCAQKATOSA-N.xyz @@ -0,0 +1,53 @@ +51 + +C -5.936885 -2.842991 0.956536 +C -4.837377 -2.055683 1.651718 +C -5.445114 -0.874473 2.405357 +O -5.488262 0.282861 2.013704 +O -6.001008 -1.221444 3.582575 +N -3.884548 -1.533484 0.670326 +C -2.573259 -1.300665 1.033469 +O -2.102615 -1.669217 2.108490 +C -1.747130 -0.511243 -0.000749 +C -2.144632 0.973719 -0.026970 +C -1.858029 1.693321 1.292216 +S -2.316614 3.459507 1.221346 +C -0.997015 4.073414 0.144066 +N -0.334942 -0.709355 0.280183 +C 0.672038 -0.407418 -0.605348 +O 0.461107 0.019130 -1.736054 +C 2.083061 -0.713837 -0.043688 +C 3.166811 0.019787 -0.850794 +C 4.594956 -0.347847 -0.432459 +C 5.672462 0.377815 -1.246945 +C 5.733426 -0.068890 -2.708367 +N 6.838415 0.581301 -3.405361 +N 2.114741 -0.373475 1.397513 +H -6.496065 -2.212885 0.255304 +H -6.651682 -3.244863 1.682346 +H -5.516756 -3.680507 0.389569 +H -4.302804 -2.689860 2.367196 +H -6.324262 -0.373950 3.955519 +H -4.274996 -0.930853 -0.045506 +H -1.941908 -0.946707 -0.989052 +H -1.602882 1.462088 -0.844433 +H -3.212486 1.061174 -0.263167 +H -2.444483 1.246342 2.101136 +H -0.803298 1.619471 1.574878 +H -0.017448 3.779896 0.530206 +H -1.042808 5.165487 0.114455 +H -1.121372 3.700633 -0.875077 +H -0.050344 -0.967104 1.226714 +H 2.224413 -1.797027 -0.143576 +H 3.029898 -0.220048 -1.911658 +H 3.025466 1.104998 -0.762059 +H 4.738921 -1.431839 -0.514988 +H 4.747300 -0.085941 0.620807 +H 6.642458 0.182761 -0.771238 +H 5.506764 1.461050 -1.190960 +H 4.804517 0.177558 -3.230991 +H 5.866282 -1.154343 -2.768026 +H 6.724989 1.593336 -3.358980 +H 7.715717 0.374352 -2.929566 +H 2.998128 -0.686736 1.798005 +H 2.109151 0.642684 1.495127 diff --git a/structures_3d/URVSXZLUUCVGQM-UHFFFAOYSA-M.pdb b/structures_3d/URVSXZLUUCVGQM-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..87104a630bb94b06250bc4b111ba6865ef97ec21 --- /dev/null +++ b/structures_3d/URVSXZLUUCVGQM-UHFFFAOYSA-M.pdb @@ -0,0 +1,53 @@ +HETATM 1 C1 UNL 1 4.426 -1.939 -0.445 1.00 0.00 C +HETATM 2 C2 UNL 1 3.829 -1.367 0.831 1.00 0.00 C +HETATM 3 C3 UNL 1 3.382 0.090 0.697 1.00 0.00 C +HETATM 4 C4 UNL 1 2.221 0.281 -0.283 1.00 0.00 C +HETATM 5 C5 UNL 1 1.741 1.735 -0.291 1.00 0.00 C +HETATM 6 C6 UNL 1 0.659 2.013 -1.339 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.624 1.190 -1.204 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.334 1.383 0.132 1.00 0.00 C +HETATM 9 N1 UNL 1 -2.602 0.647 0.159 1.00 0.00 N +HETATM 10 C9 UNL 1 -3.850 1.159 -0.157 1.00 0.00 C +HETATM 11 C10 UNL 1 -4.745 0.139 0.001 1.00 0.00 C +HETATM 12 N2 UNL 1 -4.021 -0.968 0.411 1.00 0.00 N1+ +HETATM 13 C11 UNL 1 -2.723 -0.644 0.502 1.00 0.00 C +HETATM 14 C12 UNL 1 -4.574 -2.286 0.698 1.00 0.00 C +HETATM 15 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 16 H1 UNL 1 3.678 -2.015 -1.240 1.00 0.00 H +HETATM 17 H2 UNL 1 4.813 -2.946 -0.260 1.00 0.00 H +HETATM 18 H3 UNL 1 5.253 -1.319 -0.805 1.00 0.00 H +HETATM 19 H4 UNL 1 4.582 -1.428 1.625 1.00 0.00 H +HETATM 20 H5 UNL 1 2.983 -1.989 1.148 1.00 0.00 H +HETATM 21 H6 UNL 1 4.234 0.708 0.387 1.00 0.00 H +HETATM 22 H7 UNL 1 3.077 0.447 1.688 1.00 0.00 H +HETATM 23 H8 UNL 1 1.399 -0.384 0.004 1.00 0.00 H +HETATM 24 H9 UNL 1 2.534 0.001 -1.294 1.00 0.00 H +HETATM 25 H10 UNL 1 1.379 2.013 0.705 1.00 0.00 H +HETATM 26 H11 UNL 1 2.594 2.393 -0.503 1.00 0.00 H +HETATM 27 H12 UNL 1 1.078 1.839 -2.337 1.00 0.00 H +HETATM 28 H13 UNL 1 0.402 3.079 -1.296 1.00 0.00 H +HETATM 29 H14 UNL 1 -0.413 0.126 -1.361 1.00 0.00 H +HETATM 30 H15 UNL 1 -1.306 1.479 -2.014 1.00 0.00 H +HETATM 31 H16 UNL 1 -0.723 1.017 0.964 1.00 0.00 H +HETATM 32 H17 UNL 1 -1.544 2.444 0.313 1.00 0.00 H +HETATM 33 H18 UNL 1 -3.938 2.189 -0.458 1.00 0.00 H +HETATM 34 H19 UNL 1 -5.811 0.054 -0.126 1.00 0.00 H +HETATM 35 H20 UNL 1 -1.916 -1.305 0.798 1.00 0.00 H +HETATM 36 H21 UNL 1 -3.778 -2.960 1.025 1.00 0.00 H +HETATM 37 H22 UNL 1 -5.321 -2.195 1.492 1.00 0.00 H +HETATM 38 H23 UNL 1 -5.039 -2.683 -0.208 1.00 0.00 H +CONECT 1 2 16 17 18 +CONECT 2 3 19 20 +CONECT 3 4 21 22 +CONECT 4 5 23 24 +CONECT 5 6 25 26 +CONECT 6 7 27 28 +CONECT 7 8 29 30 +CONECT 8 9 31 32 +CONECT 9 10 13 +CONECT 10 11 11 33 +CONECT 11 12 34 +CONECT 12 13 13 14 +CONECT 13 35 +CONECT 14 36 37 38 +END diff --git a/structures_3d/URVSXZLUUCVGQM-UHFFFAOYSA-M.sdf b/structures_3d/URVSXZLUUCVGQM-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..760365b027a6f8bef7a23482bb0701832fbdb5a0 --- /dev/null +++ b/structures_3d/URVSXZLUUCVGQM-UHFFFAOYSA-M.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 38 37 0 0 0 0 0 0 0 0999 V2000 + 4.4259 -1.9393 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8286 -1.3673 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3823 0.0903 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2211 0.2814 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7408 1.7349 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6585 2.0134 -1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6241 1.1901 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3339 1.3833 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6019 0.6474 0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8504 1.1591 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7455 0.1393 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0214 -0.9684 0.4106 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7234 -0.6444 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5741 -2.2855 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6779 -2.0145 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8134 -2.9463 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2530 -1.3192 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5821 -1.4277 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9834 -1.9888 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2339 0.7081 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0771 0.4472 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3988 -0.3836 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5336 0.0008 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3788 2.0132 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5935 2.3926 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0784 1.8389 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4017 3.0792 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4125 0.1261 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3057 1.4786 -2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7234 1.0170 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5436 2.4436 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9380 2.1892 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8112 0.0545 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9163 -1.3051 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7782 -2.9602 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3207 -2.1948 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0385 -2.6831 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 13 9 1 0 + 1 16 1 0 + 1 17 1 0 + 1 18 1 0 + 2 19 1 0 + 2 20 1 0 + 3 21 1 0 + 3 22 1 0 + 4 23 1 0 + 4 24 1 0 + 5 25 1 0 + 5 26 1 0 + 6 27 1 0 + 6 28 1 0 + 7 29 1 0 + 7 30 1 0 + 8 31 1 0 + 8 32 1 0 + 10 33 1 0 + 11 34 1 0 + 13 35 1 0 + 14 36 1 0 + 14 37 1 0 + 14 38 1 0 +M CHG 2 12 1 15 -1 +M END diff --git a/structures_3d/URVSXZLUUCVGQM-UHFFFAOYSA-M.xyz b/structures_3d/URVSXZLUUCVGQM-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7fa963dbb342a143e3cbb1ce32a154867ab2c4f7 --- /dev/null +++ b/structures_3d/URVSXZLUUCVGQM-UHFFFAOYSA-M.xyz @@ -0,0 +1,40 @@ +38 + +C 4.425859 -1.939330 -0.445471 +C 3.828610 -1.367265 0.830842 +C 3.382266 0.090252 0.696937 +C 2.221122 0.281358 -0.282538 +C 1.740850 1.734876 -0.291269 +C 0.658506 2.013391 -1.338888 +C -0.624139 1.190072 -1.203995 +C -1.333853 1.383324 0.131930 +N -2.601906 0.647446 0.159482 +C -3.850400 1.159141 -0.157420 +C -4.745481 0.139282 0.000662 +N -4.021409 -0.968411 0.410560 +C -2.723355 -0.644402 0.502309 +C -4.574079 -2.285550 0.698142 +Br 0.000000 0.000000 0.000000 +H 3.677876 -2.014509 -1.240078 +H 4.813353 -2.946293 -0.259903 +H 5.253026 -1.319182 -0.804953 +H 4.582138 -1.427665 1.625215 +H 2.983367 -1.988831 1.148486 +H 4.233896 0.708112 0.387057 +H 3.077059 0.447192 1.688469 +H 1.398772 -0.383600 0.003890 +H 2.533553 0.000769 -1.294460 +H 1.378826 2.013172 0.705176 +H 2.593519 2.392598 -0.502548 +H 1.078444 1.838905 -2.337382 +H 0.401685 3.079228 -1.295761 +H -0.412509 0.126115 -1.360935 +H -1.305743 1.478642 -2.014207 +H -0.723423 1.017042 0.964304 +H -1.543569 2.443589 0.313173 +H -3.937986 2.189239 -0.457636 +H -5.811212 0.054481 -0.125792 +H -1.916279 -1.305126 0.798208 +H -3.778181 -2.960155 1.024538 +H -5.320664 -2.194758 1.491597 +H -5.038537 -2.683150 -0.208136 diff --git a/structures_3d/USYGMXDJUAQNGU-UHFFFAOYSA-N.pdb b/structures_3d/USYGMXDJUAQNGU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5930566d6b2edc9fc00155f7468560d5e25c82dd --- /dev/null +++ b/structures_3d/USYGMXDJUAQNGU-UHFFFAOYSA-N.pdb @@ -0,0 +1,45 @@ +HETATM 1 N1 UNL 1 1.738 -1.400 -2.067 1.00 0.00 N +HETATM 2 C1 UNL 1 1.803 -0.789 -0.710 1.00 0.00 C +HETATM 3 C2 UNL 1 3.270 -0.573 -0.312 1.00 0.00 C +HETATM 4 O1 UNL 1 4.215 -0.622 -1.092 1.00 0.00 O +HETATM 5 O2 UNL 1 3.372 -0.330 1.025 1.00 0.00 O +HETATM 6 C3 UNL 1 4.712 -0.127 1.479 1.00 0.00 C +HETATM 7 C4 UNL 1 1.061 0.558 -0.663 1.00 0.00 C +HETATM 8 C5 UNL 1 -0.428 0.409 -0.452 1.00 0.00 C +HETATM 9 C6 UNL 1 -1.271 0.080 -1.518 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.645 -0.064 -1.313 1.00 0.00 C +HETATM 11 C8 UNL 1 -3.200 0.113 -0.045 1.00 0.00 C +HETATM 12 C9 UNL 1 -2.364 0.435 1.023 1.00 0.00 C +HETATM 13 C10 UNL 1 -0.986 0.580 0.821 1.00 0.00 C +HETATM 14 O3 UNL 1 -4.556 -0.057 0.016 1.00 0.00 O +HETATM 15 C11 UNL 1 -5.168 0.112 1.288 1.00 0.00 C +HETATM 16 H1 UNL 1 2.243 -2.288 -2.039 1.00 0.00 H +HETATM 17 H2 UNL 1 2.296 -0.819 -2.698 1.00 0.00 H +HETATM 18 H3 UNL 1 1.373 -1.510 -0.004 1.00 0.00 H +HETATM 19 H4 UNL 1 5.317 -1.020 1.298 1.00 0.00 H +HETATM 20 H5 UNL 1 4.680 0.058 2.556 1.00 0.00 H +HETATM 21 H6 UNL 1 5.153 0.748 0.990 1.00 0.00 H +HETATM 22 H7 UNL 1 1.463 1.193 0.137 1.00 0.00 H +HETATM 23 H8 UNL 1 1.240 1.132 -1.583 1.00 0.00 H +HETATM 24 H9 UNL 1 -0.863 -0.075 -2.515 1.00 0.00 H +HETATM 25 H10 UNL 1 -3.288 -0.322 -2.152 1.00 0.00 H +HETATM 26 H11 UNL 1 -2.749 0.580 2.027 1.00 0.00 H +HETATM 27 H12 UNL 1 -0.353 0.830 1.670 1.00 0.00 H +HETATM 28 H13 UNL 1 -4.795 -0.625 2.006 1.00 0.00 H +HETATM 29 H14 UNL 1 -5.030 1.133 1.660 1.00 0.00 H +HETATM 30 H15 UNL 1 -6.242 -0.056 1.167 1.00 0.00 H +CONECT 1 2 16 17 +CONECT 2 3 7 18 +CONECT 3 4 4 5 +CONECT 5 6 +CONECT 6 19 20 21 +CONECT 7 8 22 23 +CONECT 8 9 13 13 +CONECT 9 10 10 24 +CONECT 10 11 25 +CONECT 11 12 12 14 +CONECT 12 13 26 +CONECT 13 27 +CONECT 14 15 +CONECT 15 28 29 30 +END diff --git a/structures_3d/USYGMXDJUAQNGU-UHFFFAOYSA-N.sdf b/structures_3d/USYGMXDJUAQNGU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..22b0192aae5c9e1d040c410527fdde33be49d9e7 --- /dev/null +++ b/structures_3d/USYGMXDJUAQNGU-UHFFFAOYSA-N.sdf @@ -0,0 +1,65 @@ + + RDKit 3D + + 30 30 0 0 0 0 0 0 0 0999 V2000 + 1.7380 -1.3998 -2.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8027 -0.7894 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2705 -0.5728 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2153 -0.6216 -1.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3724 -0.3297 1.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7116 -0.1265 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0614 0.5580 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4276 0.4087 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2708 0.0802 -1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6449 -0.0644 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2001 0.1130 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3638 0.4353 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9860 0.5800 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5559 -0.0569 0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1679 0.1120 1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2428 -2.2877 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2964 -0.8186 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3728 -1.5099 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3171 -1.0202 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6801 0.0584 2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1530 0.7476 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4631 1.1931 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2396 1.1324 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8625 -0.0748 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2876 -0.3220 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7488 0.5803 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3531 0.8295 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7952 -0.6254 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0303 1.1326 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2424 -0.0556 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 11 14 1 0 + 14 15 1 0 + 13 8 2 0 + 1 16 1 0 + 1 17 1 0 + 2 18 1 0 + 6 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 9 24 1 0 + 10 25 1 0 + 12 26 1 0 + 13 27 1 0 + 15 28 1 0 + 15 29 1 0 + 15 30 1 0 +M END diff --git a/structures_3d/USYGMXDJUAQNGU-UHFFFAOYSA-N.xyz b/structures_3d/USYGMXDJUAQNGU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ed822b73a36e73fb03e9fcb3b30a13406b0771a0 --- /dev/null +++ b/structures_3d/USYGMXDJUAQNGU-UHFFFAOYSA-N.xyz @@ -0,0 +1,32 @@ +30 + +N 1.737971 -1.399801 -2.066871 +C 1.802693 -0.789425 -0.710066 +C 3.270490 -0.572819 -0.312377 +O 4.215314 -0.621593 -1.092112 +O 3.372441 -0.329667 1.025387 +C 4.711625 -0.126525 1.478566 +C 1.061361 0.557958 -0.663291 +C -0.427642 0.408663 -0.451860 +C -1.270790 0.080157 -1.518201 +C -2.644947 -0.064445 -1.313482 +C -3.200087 0.113043 -0.044923 +C -2.363754 0.435319 1.023487 +C -0.986032 0.580029 0.821428 +O -4.555898 -0.056899 0.015764 +C -5.167873 0.111955 1.287708 +H 2.242846 -2.287713 -2.039067 +H 2.296372 -0.818615 -2.697971 +H 1.372759 -1.509945 -0.003842 +H 5.317140 -1.020185 1.297963 +H 4.680135 0.058427 2.555832 +H 5.152994 0.747635 0.989749 +H 1.463123 1.193104 0.137427 +H 1.239634 1.132360 -1.582971 +H -0.862508 -0.074755 -2.514810 +H -3.287578 -0.321970 -2.151667 +H -2.748772 0.580344 2.026948 +H -0.353110 0.829504 1.670329 +H -4.795166 -0.625390 2.006400 +H -5.030295 1.132552 1.659947 +H -6.242446 -0.055643 1.166575 diff --git a/structures_3d/UTGOEKJICILWMH-UHFFFAOYSA-A.pdb b/structures_3d/UTGOEKJICILWMH-UHFFFAOYSA-A.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a1e16c26c51fc0495cf5e28435a44ec71d7e1db5 --- /dev/null +++ b/structures_3d/UTGOEKJICILWMH-UHFFFAOYSA-A.pdb @@ -0,0 +1,239 @@ +HETATM 1 O1 UNL 1 4.448 7.476 -2.452 1.00 0.00 O +HETATM 2 S1 UNL 1 3.404 6.738 -3.168 1.00 0.00 S +HETATM 3 O2 UNL 1 3.079 5.376 -2.282 1.00 0.00 O +HETATM 4 C1 UNL 1 2.640 5.483 -0.973 1.00 0.00 C +HETATM 5 C2 UNL 1 3.527 5.210 0.087 1.00 0.00 C +HETATM 6 C3 UNL 1 4.985 4.740 -0.091 1.00 0.00 C +HETATM 7 C4 UNL 1 5.375 3.261 -0.285 1.00 0.00 C +HETATM 8 C5 UNL 1 5.579 2.343 0.766 1.00 0.00 C +HETATM 9 O3 UNL 1 5.479 2.769 2.079 1.00 0.00 O +HETATM 10 S2 UNL 1 6.848 3.002 2.984 1.00 0.00 S +HETATM 11 O4 UNL 1 7.512 1.703 3.101 1.00 0.00 O +HETATM 12 O5 UNL 1 7.654 4.010 2.290 1.00 0.00 O1- +HETATM 13 O6 UNL 1 6.363 3.484 4.284 1.00 0.00 O +HETATM 14 C6 UNL 1 5.898 0.971 0.508 1.00 0.00 C +HETATM 15 C7 UNL 1 6.214 0.495 -0.786 1.00 0.00 C +HETATM 16 C8 UNL 1 6.681 -0.958 -1.035 1.00 0.00 C +HETATM 17 C9 UNL 1 5.813 -2.193 -0.688 1.00 0.00 C +HETATM 18 C10 UNL 1 5.082 -2.925 -1.651 1.00 0.00 C +HETATM 19 O7 UNL 1 5.141 -2.558 -2.986 1.00 0.00 O +HETATM 20 S3 UNL 1 5.939 -3.508 -4.084 1.00 0.00 S +HETATM 21 O8 UNL 1 7.306 -3.683 -3.586 1.00 0.00 O +HETATM 22 O9 UNL 1 5.191 -4.763 -4.182 1.00 0.00 O1- +HETATM 23 O10 UNL 1 5.892 -2.755 -5.343 1.00 0.00 O +HETATM 24 C11 UNL 1 4.275 -4.043 -1.282 1.00 0.00 C +HETATM 25 C12 UNL 1 4.298 -4.602 0.018 1.00 0.00 C +HETATM 26 C13 UNL 1 3.530 -5.910 0.310 1.00 0.00 C +HETATM 27 C14 UNL 1 2.006 -5.937 0.562 1.00 0.00 C +HETATM 28 C15 UNL 1 1.068 -6.492 -0.338 1.00 0.00 C +HETATM 29 O11 UNL 1 1.498 -7.041 -1.537 1.00 0.00 O +HETATM 30 S4 UNL 1 1.450 -8.676 -1.795 1.00 0.00 S +HETATM 31 O12 UNL 1 1.987 -8.864 -3.150 1.00 0.00 O +HETATM 32 O13 UNL 1 2.304 -9.296 -0.778 1.00 0.00 O1- +HETATM 33 O14 UNL 1 0.048 -9.090 -1.713 1.00 0.00 O +HETATM 34 C16 UNL 1 -0.333 -6.469 -0.057 1.00 0.00 C +HETATM 35 C17 UNL 1 -0.855 -6.062 1.195 1.00 0.00 C +HETATM 36 C18 UNL 1 -2.366 -6.201 1.509 1.00 0.00 C +HETATM 37 C19 UNL 1 -3.413 -5.138 1.098 1.00 0.00 C +HETATM 38 C20 UNL 1 -3.669 -4.825 -0.257 1.00 0.00 C +HETATM 39 C21 UNL 1 -4.717 -3.936 -0.657 1.00 0.00 C +HETATM 40 O15 UNL 1 -5.020 -3.834 -2.005 1.00 0.00 O +HETATM 41 S5 UNL 1 -5.868 -5.039 -2.765 1.00 0.00 S +HETATM 42 O16 UNL 1 -7.179 -5.113 -2.115 1.00 0.00 O +HETATM 43 O17 UNL 1 -5.083 -6.268 -2.636 1.00 0.00 O1- +HETATM 44 O18 UNL 1 -5.970 -4.606 -4.164 1.00 0.00 O +HETATM 45 C22 UNL 1 -5.435 -3.171 0.287 1.00 0.00 C +HETATM 46 C23 UNL 1 -6.538 -2.154 -0.075 1.00 0.00 C +HETATM 47 C24 UNL 1 -6.262 -0.641 -0.216 1.00 0.00 C +HETATM 48 C25 UNL 1 -6.508 0.310 0.799 1.00 0.00 C +HETATM 49 O19 UNL 1 -7.034 -0.095 2.015 1.00 0.00 O +HETATM 50 S6 UNL 1 -8.601 0.256 2.423 1.00 0.00 S +HETATM 51 O20 UNL 1 -8.743 1.713 2.410 1.00 0.00 O +HETATM 52 O21 UNL 1 -8.770 -0.289 3.777 1.00 0.00 O1- +HETATM 53 O22 UNL 1 -9.459 -0.422 1.448 1.00 0.00 O +HETATM 54 C26 UNL 1 -6.200 1.694 0.609 1.00 0.00 C +HETATM 55 C27 UNL 1 -5.806 2.226 -0.644 1.00 0.00 C +HETATM 56 C28 UNL 1 -5.612 3.752 -0.842 1.00 0.00 C +HETATM 57 C29 UNL 1 -5.799 1.300 -1.710 1.00 0.00 C +HETATM 58 O23 UNL 1 -5.661 1.741 -3.017 1.00 0.00 O +HETATM 59 S7 UNL 1 -6.970 1.766 -4.035 1.00 0.00 S +HETATM 60 O24 UNL 1 -6.449 2.283 -5.307 1.00 0.00 O +HETATM 61 O25 UNL 1 -7.441 0.387 -4.169 1.00 0.00 O1- +HETATM 62 O26 UNL 1 -7.962 2.660 -3.433 1.00 0.00 O +HETATM 63 C30 UNL 1 -5.927 -0.102 -1.480 1.00 0.00 C +HETATM 64 C31 UNL 1 -5.230 -3.538 1.636 1.00 0.00 C +HETATM 65 C32 UNL 1 -4.321 -4.567 2.022 1.00 0.00 C +HETATM 66 O27 UNL 1 -4.334 -4.982 3.346 1.00 0.00 O +HETATM 67 S8 UNL 1 -5.534 -5.979 3.906 1.00 0.00 S +HETATM 68 O28 UNL 1 -5.284 -6.107 5.349 1.00 0.00 O +HETATM 69 O29 UNL 1 -6.813 -5.316 3.646 1.00 0.00 O1- +HETATM 70 O30 UNL 1 -5.389 -7.257 3.204 1.00 0.00 O +HETATM 71 C33 UNL 1 0.113 -5.726 2.169 1.00 0.00 C +HETATM 72 O31 UNL 1 -0.271 -5.531 3.486 1.00 0.00 O +HETATM 73 S9 UNL 1 0.137 -6.636 4.652 1.00 0.00 S +HETATM 74 O32 UNL 1 -0.394 -7.931 4.218 1.00 0.00 O +HETATM 75 O33 UNL 1 -0.506 -6.149 5.879 1.00 0.00 O1- +HETATM 76 O34 UNL 1 1.596 -6.615 4.767 1.00 0.00 O +HETATM 77 C34 UNL 1 1.492 -5.579 1.830 1.00 0.00 C +HETATM 78 C35 UNL 1 5.206 -4.002 0.922 1.00 0.00 C +HETATM 79 O35 UNL 1 5.436 -4.583 2.159 1.00 0.00 O +HETATM 80 S10 UNL 1 6.891 -5.290 2.517 1.00 0.00 S +HETATM 81 O36 UNL 1 6.739 -5.807 3.884 1.00 0.00 O +HETATM 82 O37 UNL 1 7.913 -4.242 2.453 1.00 0.00 O1- +HETATM 83 O38 UNL 1 7.096 -6.367 1.545 1.00 0.00 O +HETATM 84 C36 UNL 1 5.872 -2.780 0.600 1.00 0.00 C +HETATM 85 C37 UNL 1 6.272 1.490 -1.790 1.00 0.00 C +HETATM 86 O39 UNL 1 6.801 1.203 -3.040 1.00 0.00 O +HETATM 87 S11 UNL 1 8.308 1.747 -3.469 1.00 0.00 S +HETATM 88 O40 UNL 1 8.477 1.348 -4.874 1.00 0.00 O +HETATM 89 O41 UNL 1 9.269 1.078 -2.588 1.00 0.00 O1- +HETATM 90 O42 UNL 1 8.308 3.205 -3.328 1.00 0.00 O +HETATM 91 C38 UNL 1 5.766 2.803 -1.565 1.00 0.00 C +HETATM 92 C39 UNL 1 3.070 5.603 1.367 1.00 0.00 C +HETATM 93 C40 UNL 1 1.783 6.177 1.582 1.00 0.00 C +HETATM 94 O43 UNL 1 1.503 6.694 2.838 1.00 0.00 O +HETATM 95 S12 UNL 1 2.123 8.157 3.309 1.00 0.00 S +HETATM 96 O44 UNL 1 1.537 9.173 2.430 1.00 0.00 O +HETATM 97 O45 UNL 1 3.581 8.073 3.206 1.00 0.00 O1- +HETATM 98 O46 UNL 1 1.696 8.323 4.706 1.00 0.00 O +HETATM 99 C41 UNL 1 0.803 6.191 0.561 1.00 0.00 C +HETATM 100 C42 UNL 1 -0.630 6.726 0.801 1.00 0.00 C +HETATM 101 C43 UNL 1 -1.897 5.931 0.400 1.00 0.00 C +HETATM 102 C44 UNL 1 -2.401 5.995 -0.918 1.00 0.00 C +HETATM 103 C45 UNL 1 -3.629 5.377 -1.302 1.00 0.00 C +HETATM 104 O47 UNL 1 -4.124 5.631 -2.573 1.00 0.00 O +HETATM 105 S13 UNL 1 -4.761 7.111 -2.963 1.00 0.00 S +HETATM 106 O48 UNL 1 -5.137 7.006 -4.380 1.00 0.00 O +HETATM 107 O49 UNL 1 -5.925 7.318 -2.098 1.00 0.00 O1- +HETATM 108 O50 UNL 1 -3.705 8.107 -2.768 1.00 0.00 O +HETATM 109 C46 UNL 1 -4.317 4.493 -0.432 1.00 0.00 C +HETATM 110 C47 UNL 1 -3.858 4.496 0.903 1.00 0.00 C +HETATM 111 C48 UNL 1 -2.733 5.269 1.327 1.00 0.00 C +HETATM 112 O51 UNL 1 -2.471 5.362 2.685 1.00 0.00 O +HETATM 113 S14 UNL 1 -3.444 6.282 3.661 1.00 0.00 S +HETATM 114 O52 UNL 1 -4.776 5.675 3.631 1.00 0.00 O +HETATM 115 O53 UNL 1 -2.838 6.192 4.996 1.00 0.00 O1- +HETATM 116 O54 UNL 1 -3.416 7.647 3.128 1.00 0.00 O +HETATM 117 C49 UNL 1 1.284 5.875 -0.731 1.00 0.00 C +HETATM 118 O55 UNL 1 3.871 6.240 -4.467 1.00 0.00 O1- +HETATM 119 O56 UNL 1 2.147 7.479 -3.291 1.00 0.00 O +HETATM 120 H1 UNL 1 5.564 5.113 0.765 1.00 0.00 H +HETATM 121 H2 UNL 1 5.404 5.310 -0.931 1.00 0.00 H +HETATM 122 H3 UNL 1 5.967 0.292 1.356 1.00 0.00 H +HETATM 123 H4 UNL 1 6.963 -1.056 -2.090 1.00 0.00 H +HETATM 124 H5 UNL 1 7.635 -1.071 -0.499 1.00 0.00 H +HETATM 125 H6 UNL 1 3.675 -4.528 -2.052 1.00 0.00 H +HETATM 126 H7 UNL 1 3.996 -6.402 1.176 1.00 0.00 H +HETATM 127 H8 UNL 1 3.759 -6.594 -0.518 1.00 0.00 H +HETATM 128 H9 UNL 1 -1.018 -6.844 -0.816 1.00 0.00 H +HETATM 129 H10 UNL 1 -2.454 -6.371 2.589 1.00 0.00 H +HETATM 130 H11 UNL 1 -2.701 -7.151 1.069 1.00 0.00 H +HETATM 131 H12 UNL 1 -3.099 -5.330 -1.035 1.00 0.00 H +HETATM 132 H13 UNL 1 -7.348 -2.281 0.656 1.00 0.00 H +HETATM 133 H14 UNL 1 -7.007 -2.485 -1.012 1.00 0.00 H +HETATM 134 H15 UNL 1 -6.342 2.372 1.449 1.00 0.00 H +HETATM 135 H16 UNL 1 -5.805 3.966 -1.900 1.00 0.00 H +HETATM 136 H17 UNL 1 -6.438 4.252 -0.317 1.00 0.00 H +HETATM 137 H18 UNL 1 -5.837 -0.776 -2.333 1.00 0.00 H +HETATM 138 H19 UNL 1 -5.843 -3.074 2.408 1.00 0.00 H +HETATM 139 H20 UNL 1 2.184 -5.247 2.603 1.00 0.00 H +HETATM 140 H21 UNL 1 6.503 -2.319 1.358 1.00 0.00 H +HETATM 141 H22 UNL 1 5.749 3.499 -2.403 1.00 0.00 H +HETATM 142 H23 UNL 1 3.750 5.532 2.216 1.00 0.00 H +HETATM 143 H24 UNL 1 -0.685 7.702 0.298 1.00 0.00 H +HETATM 144 H25 UNL 1 -0.731 6.973 1.864 1.00 0.00 H +HETATM 145 H26 UNL 1 -1.870 6.593 -1.657 1.00 0.00 H +HETATM 146 H27 UNL 1 -4.415 3.945 1.659 1.00 0.00 H +HETATM 147 H28 UNL 1 0.624 5.996 -1.589 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 118 119 119 +CONECT 3 4 +CONECT 4 5 5 117 +CONECT 5 6 92 +CONECT 6 7 120 121 +CONECT 7 8 91 91 +CONECT 8 9 14 14 +CONECT 9 10 +CONECT 10 11 11 12 13 +CONECT 10 13 +CONECT 14 15 122 +CONECT 15 16 85 85 +CONECT 16 17 123 124 +CONECT 17 18 84 84 +CONECT 18 19 24 24 +CONECT 19 20 +CONECT 20 21 21 22 23 +CONECT 20 23 +CONECT 24 25 125 +CONECT 25 26 78 78 +CONECT 26 27 126 127 +CONECT 27 28 77 77 +CONECT 28 29 34 34 +CONECT 29 30 +CONECT 30 31 31 32 33 +CONECT 30 33 +CONECT 34 35 128 +CONECT 35 36 71 71 +CONECT 36 37 129 130 +CONECT 37 38 65 65 +CONECT 38 39 39 131 +CONECT 39 40 45 +CONECT 40 41 +CONECT 41 42 42 43 44 +CONECT 41 44 +CONECT 45 46 64 64 +CONECT 46 47 132 133 +CONECT 47 48 48 63 +CONECT 48 49 54 +CONECT 49 50 +CONECT 50 51 51 52 53 +CONECT 50 53 +CONECT 54 55 55 134 +CONECT 55 56 57 +CONECT 56 109 135 136 +CONECT 57 58 63 63 +CONECT 58 59 +CONECT 59 60 60 61 62 +CONECT 59 62 +CONECT 63 137 +CONECT 64 65 138 +CONECT 65 66 +CONECT 66 67 +CONECT 67 68 68 69 70 +CONECT 67 70 +CONECT 71 72 77 +CONECT 72 73 +CONECT 73 74 74 75 76 +CONECT 73 76 +CONECT 77 139 +CONECT 78 79 84 +CONECT 79 80 +CONECT 80 81 81 82 83 +CONECT 80 83 +CONECT 84 140 +CONECT 85 86 91 +CONECT 86 87 +CONECT 87 88 88 89 90 +CONECT 87 90 +CONECT 91 141 +CONECT 92 93 93 142 +CONECT 93 94 99 +CONECT 94 95 +CONECT 95 96 96 97 98 +CONECT 95 98 +CONECT 99 100 117 117 +CONECT 100 101 143 144 +CONECT 101 102 102 111 +CONECT 102 103 145 +CONECT 103 104 109 109 +CONECT 104 105 +CONECT 105 106 106 107 108 +CONECT 105 108 +CONECT 109 110 +CONECT 110 111 111 146 +CONECT 111 112 +CONECT 112 113 +CONECT 113 114 114 115 116 +CONECT 113 116 +CONECT 117 147 +END diff --git a/structures_3d/UTGOEKJICILWMH-UHFFFAOYSA-A.sdf b/structures_3d/UTGOEKJICILWMH-UHFFFAOYSA-A.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dcf2016c9c4ed36440cf8d418b63be572e99cc97 --- /dev/null +++ b/structures_3d/UTGOEKJICILWMH-UHFFFAOYSA-A.sdf @@ -0,0 +1,308 @@ + + RDKit 3D + +147154 0 0 0 0 0 0 0 0999 V2000 + 4.4480 7.4756 -2.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4035 6.7378 -3.1675 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0791 5.3756 -2.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6397 5.4830 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5269 5.2102 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9849 4.7400 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3751 3.2606 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5791 2.3430 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4795 2.7687 2.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8477 3.0024 2.9844 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5124 1.7030 3.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6541 4.0098 2.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3627 3.4837 4.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8985 0.9714 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2139 0.4946 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6809 -0.9579 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8129 -2.1930 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0818 -2.9248 -1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1410 -2.5578 -2.9858 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9386 -3.5085 -4.0839 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3057 -3.6834 -3.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1909 -4.7632 -4.1816 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8924 -2.7550 -5.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2753 -4.0428 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2978 -4.6017 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5303 -5.9104 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0064 -5.9368 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0677 -6.4917 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4980 -7.0407 -1.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4505 -8.6763 -1.7945 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9869 -8.8643 -3.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3039 -9.2963 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0481 -9.0904 -1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3333 -6.4687 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8553 -6.0623 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3663 -6.2009 1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4126 -5.1378 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6687 -4.8251 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7165 -3.9358 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0195 -3.8339 -2.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8677 -5.0386 -2.7648 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1789 -5.1130 -2.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0829 -6.2679 -2.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9697 -4.6057 -4.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4350 -3.1708 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5384 -2.1542 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2623 -0.6414 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5075 0.3097 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0341 -0.0949 2.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6012 0.2558 2.4229 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7430 1.7132 2.4096 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7697 -0.2888 3.7772 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4591 -0.4220 1.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1999 1.6937 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8064 2.2265 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6121 3.7516 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7994 1.3004 -1.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6614 1.7409 -3.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9695 1.7661 -4.0348 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4487 2.2834 -5.3072 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4408 0.3866 -4.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9620 2.6601 -3.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9273 -0.1020 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2298 -3.5381 1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3209 -4.5674 2.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3335 -4.9817 3.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5337 -5.9791 3.9065 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2838 -6.1074 5.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8130 -5.3161 3.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3890 -7.2572 3.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1129 -5.7261 2.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2709 -5.5308 3.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1367 -6.6359 4.6519 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3937 -7.9312 4.2182 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5063 -6.1487 5.8787 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5959 -6.6154 4.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4917 -5.5788 1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2056 -4.0017 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4365 -4.5827 2.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8915 -5.2897 2.5165 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7393 -5.8065 3.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9130 -4.2420 2.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0964 -6.3667 1.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8716 -2.7796 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2725 1.4900 -1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8010 1.2028 -3.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3078 1.7466 -3.4686 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4767 1.3475 -4.8736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2695 1.0783 -2.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3083 3.2045 -3.3282 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7658 2.8025 -1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0699 5.6033 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7831 6.1765 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5030 6.6937 2.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1227 8.1575 3.3092 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5367 9.1729 2.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5813 8.0735 3.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6957 8.3231 4.7063 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8026 6.1914 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6298 6.7260 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8967 5.9315 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4010 5.9949 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6293 5.3768 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1239 5.6309 -2.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7606 7.1108 -2.9629 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1369 7.0056 -4.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9248 7.3183 -2.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7049 8.1075 -2.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3168 4.4930 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8578 4.4962 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7328 5.2690 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4707 5.3618 2.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4439 6.2825 3.6612 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7762 5.6755 3.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8377 6.1916 4.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4163 7.6470 3.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2841 5.8751 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8710 6.2399 -4.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1471 7.4793 -3.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5641 5.1133 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4039 5.3103 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9672 0.2918 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9634 -1.0559 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6349 -1.0707 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6755 -4.5280 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9958 -6.4018 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7589 -6.5942 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0184 -6.8442 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4542 -6.3714 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7014 -7.1514 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0991 -5.3303 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3485 -2.2806 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0067 -2.4851 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3419 2.3722 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8045 3.9661 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4380 4.2524 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8369 -0.7756 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8431 -3.0738 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1844 -5.2475 2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5028 -2.3190 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7491 3.4991 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7502 5.5321 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6855 7.7022 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7315 6.9726 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8701 6.5934 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4149 3.9455 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6244 5.9955 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 10 13 2 0 + 8 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 20 23 2 0 + 18 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 0 + 30 32 1 0 + 30 33 2 0 + 28 34 2 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 1 0 + 41 42 2 0 + 41 43 1 0 + 41 44 2 0 + 39 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 49 50 1 0 + 50 51 2 0 + 50 52 1 0 + 50 53 2 0 + 48 54 1 0 + 54 55 2 0 + 55 56 1 0 + 55 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 2 0 + 59 61 1 0 + 59 62 2 0 + 57 63 2 0 + 45 64 2 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 2 0 + 67 69 1 0 + 67 70 2 0 + 35 71 2 0 + 71 72 1 0 + 72 73 1 0 + 73 74 2 0 + 73 75 1 0 + 73 76 2 0 + 71 77 1 0 + 25 78 2 0 + 78 79 1 0 + 79 80 1 0 + 80 81 2 0 + 80 82 1 0 + 80 83 2 0 + 78 84 1 0 + 15 85 2 0 + 85 86 1 0 + 86 87 1 0 + 87 88 2 0 + 87 89 1 0 + 87 90 2 0 + 85 91 1 0 + 5 92 1 0 + 92 93 2 0 + 93 94 1 0 + 94 95 1 0 + 95 96 2 0 + 95 97 1 0 + 95 98 2 0 + 93 99 1 0 + 99100 1 0 +100101 1 0 +101102 2 0 +102103 1 0 +103104 1 0 +104105 1 0 +105106 2 0 +105107 1 0 +105108 2 0 +103109 2 0 +109110 1 0 +110111 2 0 +111112 1 0 +112113 1 0 +113114 2 0 +113115 1 0 +113116 2 0 + 99117 2 0 + 2118 1 0 + 2119 2 0 +117 4 1 0 + 91 7 2 0 + 84 17 2 0 + 77 27 2 0 + 65 37 2 0 + 63 47 1 0 +109 56 1 0 +111101 1 0 + 6120 1 0 + 6121 1 0 + 14122 1 0 + 16123 1 0 + 16124 1 0 + 24125 1 0 + 26126 1 0 + 26127 1 0 + 34128 1 0 + 36129 1 0 + 36130 1 0 + 38131 1 0 + 46132 1 0 + 46133 1 0 + 54134 1 0 + 56135 1 0 + 56136 1 0 + 63137 1 0 + 64138 1 0 + 77139 1 0 + 84140 1 0 + 91141 1 0 + 92142 1 0 +100143 1 0 +100144 1 0 +102145 1 0 +110146 1 0 +117147 1 0 +M CHG 8 12 -1 22 -1 32 -1 43 -1 52 -1 61 -1 69 -1 75 -1 +M CHG 6 82 -1 89 -1 97 -1 107 -1 115 -1 118 -1 +M END diff --git a/structures_3d/UTGOEKJICILWMH-UHFFFAOYSA-A.xyz b/structures_3d/UTGOEKJICILWMH-UHFFFAOYSA-A.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dd9e15ed0a82338e172031819cafd07c32afcf94 --- /dev/null +++ b/structures_3d/UTGOEKJICILWMH-UHFFFAOYSA-A.xyz @@ -0,0 +1,149 @@ +147 + +O 4.448019 7.475599 -2.451760 +S 3.403524 6.737771 -3.167501 +O 3.079074 5.375606 -2.281849 +C 2.639663 5.483034 -0.973361 +C 3.526944 5.210226 0.087105 +C 4.984912 4.739989 -0.090557 +C 5.375110 3.260625 -0.284558 +C 5.579125 2.342974 0.765543 +O 5.479482 2.768717 2.079141 +S 6.847652 3.002414 2.984415 +O 7.512351 1.702965 3.100771 +O 7.654052 4.009783 2.289682 +O 6.362677 3.483670 4.283956 +C 5.898498 0.971396 0.508211 +C 6.213917 0.494602 -0.785515 +C 6.680902 -0.957854 -1.034542 +C 5.812945 -2.193010 -0.688446 +C 5.081782 -2.924755 -1.651230 +O 5.141016 -2.557777 -2.985814 +S 5.938553 -3.508473 -4.083947 +O 7.305700 -3.683401 -3.586488 +O 5.190871 -4.763233 -4.181609 +O 5.892354 -2.754970 -5.343287 +C 4.275264 -4.042817 -1.281525 +C 4.297793 -4.601718 0.017974 +C 3.530345 -5.910415 0.310338 +C 2.006449 -5.936778 0.562309 +C 1.067722 -6.491658 -0.338439 +O 1.498003 -7.040715 -1.536668 +S 1.450474 -8.676328 -1.794504 +O 1.986904 -8.864254 -3.149973 +O 2.303934 -9.296340 -0.778273 +O 0.048097 -9.090364 -1.712742 +C -0.333324 -6.468703 -0.057196 +C -0.855316 -6.062347 1.195039 +C -2.366348 -6.200892 1.509267 +C -3.412554 -5.137781 1.098104 +C -3.668688 -4.825143 -0.256804 +C -4.716549 -3.935769 -0.656898 +O -5.019512 -3.833859 -2.004916 +S -5.867687 -5.038594 -2.764843 +O -7.178865 -5.113048 -2.114652 +O -5.082947 -6.267894 -2.635896 +O -5.969700 -4.605728 -4.164463 +C -5.435047 -3.170847 0.286631 +C -6.538418 -2.154221 -0.075263 +C -6.262256 -0.641390 -0.215752 +C -6.507506 0.309667 0.798828 +O -7.034055 -0.094936 2.014953 +S -8.601203 0.255814 2.422864 +O -8.742956 1.713197 2.409595 +O -8.769736 -0.288810 3.777214 +O -9.459112 -0.422039 1.447690 +C -6.199860 1.693679 0.608891 +C -5.806428 2.226488 -0.643518 +C -5.612141 3.751590 -0.842437 +C -5.799428 1.300426 -1.710370 +O -5.661363 1.740858 -3.016632 +S -6.969544 1.766117 -4.034801 +O -6.448719 2.283432 -5.307159 +O -7.440762 0.386589 -4.168927 +O -7.962040 2.660082 -3.432827 +C -5.927308 -0.102029 -1.480466 +C -5.229763 -3.538060 1.636096 +C -4.320858 -4.567433 2.022196 +O -4.333535 -4.981702 3.345839 +S -5.533673 -5.979144 3.906483 +O -5.283823 -6.107384 5.349298 +O -6.812975 -5.316111 3.645972 +O -5.389020 -7.257159 3.204471 +C 0.112934 -5.726099 2.168876 +O -0.270870 -5.530800 3.485913 +S 0.136682 -6.635924 4.651899 +O -0.393746 -7.931159 4.218221 +O -0.506335 -6.148719 5.878696 +O 1.595855 -6.615408 4.766984 +C 1.491731 -5.578796 1.829857 +C 5.205639 -4.001666 0.921634 +O 5.436498 -4.582701 2.159275 +S 6.891494 -5.289658 2.516528 +O 6.739263 -5.806508 3.884009 +O 7.912975 -4.241950 2.452759 +O 7.096445 -6.366731 1.545243 +C 5.871557 -2.779597 0.599554 +C 6.272499 1.489985 -1.790210 +O 6.800982 1.202821 -3.040259 +S 8.307792 1.746585 -3.468618 +O 8.476706 1.347528 -4.873627 +O 9.269493 1.078283 -2.587812 +O 8.308306 3.204537 -3.328164 +C 5.765804 2.802545 -1.564688 +C 3.069936 5.603270 1.366886 +C 1.783124 6.176511 1.581735 +O 1.502983 6.693744 2.837849 +S 2.122743 8.157468 3.309244 +O 1.536679 9.172943 2.430469 +O 3.581334 8.073479 3.206380 +O 1.695743 8.323102 4.706323 +C 0.802626 6.191441 0.560866 +C -0.629841 6.725979 0.800904 +C -1.896746 5.931474 0.400324 +C -2.400981 5.994915 -0.917990 +C -3.629276 5.376841 -1.301786 +O -4.123919 5.630870 -2.573264 +S -4.760567 7.110792 -2.962941 +O -5.136930 7.005556 -4.379970 +O -5.924845 7.318276 -2.098162 +O -3.704941 8.107458 -2.767689 +C -4.316810 4.492976 -0.431695 +C -3.857797 4.496162 0.903461 +C -2.732773 5.269012 1.327372 +O -2.470675 5.361850 2.684813 +S -3.443911 6.282496 3.661204 +O -4.776168 5.675482 3.631063 +O -2.837744 6.191559 4.995572 +O -3.416349 7.646999 3.128036 +C 1.284065 5.875130 -0.731229 +O 3.871044 6.239924 -4.467379 +O 2.147146 7.479263 -3.291233 +H 5.564146 5.113256 0.765198 +H 5.403899 5.310291 -0.931001 +H 5.967164 0.291822 1.356028 +H 6.963397 -1.055900 -2.089523 +H 7.634886 -1.070707 -0.499239 +H 3.675498 -4.528026 -2.051584 +H 3.995791 -6.401810 1.175566 +H 3.758855 -6.594242 -0.518382 +H -1.018427 -6.844168 -0.815984 +H -2.454178 -6.371438 2.588657 +H -2.701416 -7.151418 1.069194 +H -3.099067 -5.330251 -1.034859 +H -7.348459 -2.280570 0.656231 +H -7.006655 -2.485074 -1.012363 +H -6.341893 2.372191 1.449161 +H -5.804509 3.966133 -1.899899 +H -6.437996 4.252445 -0.316969 +H -5.836948 -0.775615 -2.333013 +H -5.843070 -3.073787 2.408037 +H 2.184413 -5.247471 2.603499 +H 6.502832 -2.319015 1.358294 +H 5.749084 3.499109 -2.402870 +H 3.750213 5.532131 2.215609 +H -0.685497 7.702152 0.297936 +H -0.731463 6.972585 1.864231 +H -1.870099 6.593393 -1.656889 +H -4.414864 3.945491 1.659194 +H 0.624423 5.995525 -1.588701 diff --git a/structures_3d/UUMLCHRPVTXIDR-UHFFFAOYSA-N.pdb b/structures_3d/UUMLCHRPVTXIDR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4870166b74589edf0b56f711c3a1f7327fdf9371 --- /dev/null +++ b/structures_3d/UUMLCHRPVTXIDR-UHFFFAOYSA-N.pdb @@ -0,0 +1,212 @@ +HETATM 1 O1 UNL 1 1.075 5.212 4.261 1.00 0.00 O +HETATM 2 C1 UNL 1 0.047 4.560 4.301 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.840 4.106 3.156 1.00 0.00 C +HETATM 4 O2 UNL 1 -0.275 4.415 1.891 1.00 0.00 O +HETATM 5 C3 UNL 1 -0.989 4.044 0.781 1.00 0.00 C +HETATM 6 C4 UNL 1 -0.353 4.203 -0.460 1.00 0.00 C +HETATM 7 C5 UNL 1 1.090 4.670 -0.569 1.00 0.00 C +HETATM 8 C6 UNL 1 2.099 3.530 -0.557 1.00 0.00 C +HETATM 9 C7 UNL 1 2.212 2.708 -1.696 1.00 0.00 C +HETATM 10 C8 UNL 1 3.087 1.619 -1.732 1.00 0.00 C +HETATM 11 O3 UNL 1 3.262 0.805 -2.819 1.00 0.00 O +HETATM 12 C9 UNL 1 2.256 0.796 -3.821 1.00 0.00 C +HETATM 13 C10 UNL 1 2.367 1.897 -4.859 1.00 0.00 C +HETATM 14 O4 UNL 1 3.622 2.098 -5.309 1.00 0.00 O +HETATM 15 O5 UNL 1 1.435 2.553 -5.299 1.00 0.00 O +HETATM 16 C11 UNL 1 3.873 1.335 -0.605 1.00 0.00 C +HETATM 17 C12 UNL 1 4.796 0.129 -0.550 1.00 0.00 C +HETATM 18 C13 UNL 1 3.774 2.166 0.529 1.00 0.00 C +HETATM 19 C14 UNL 1 2.916 3.270 0.553 1.00 0.00 C +HETATM 20 O6 UNL 1 2.809 4.147 1.598 1.00 0.00 O +HETATM 21 C15 UNL 1 3.779 4.106 2.631 1.00 0.00 C +HETATM 22 C16 UNL 1 5.209 4.443 2.237 1.00 0.00 C +HETATM 23 O7 UNL 1 5.318 5.532 1.447 1.00 0.00 O +HETATM 24 O8 UNL 1 6.207 3.835 2.591 1.00 0.00 O +HETATM 25 C17 UNL 1 -1.055 3.872 -1.641 1.00 0.00 C +HETATM 26 C18 UNL 1 -2.355 3.359 -1.601 1.00 0.00 C +HETATM 27 O9 UNL 1 -3.080 2.975 -2.696 1.00 0.00 O +HETATM 28 C19 UNL 1 -2.580 3.271 -3.992 1.00 0.00 C +HETATM 29 C20 UNL 1 -2.642 4.739 -4.380 1.00 0.00 C +HETATM 30 O10 UNL 1 -3.801 5.343 -4.036 1.00 0.00 O +HETATM 31 O11 UNL 1 -1.779 5.364 -4.978 1.00 0.00 O +HETATM 32 C21 UNL 1 -2.983 3.190 -0.358 1.00 0.00 C +HETATM 33 C22 UNL 1 -4.373 2.592 -0.227 1.00 0.00 C +HETATM 34 C23 UNL 1 -4.340 1.115 0.119 1.00 0.00 C +HETATM 35 C24 UNL 1 -4.525 0.644 1.428 1.00 0.00 C +HETATM 36 O12 UNL 1 -4.760 1.597 2.384 1.00 0.00 O +HETATM 37 C25 UNL 1 -5.160 1.183 3.681 1.00 0.00 C +HETATM 38 C26 UNL 1 -6.596 0.692 3.788 1.00 0.00 C +HETATM 39 O13 UNL 1 -6.845 0.111 4.982 1.00 0.00 O +HETATM 40 O14 UNL 1 -7.487 0.796 2.963 1.00 0.00 O +HETATM 41 C27 UNL 1 -4.430 -0.729 1.678 1.00 0.00 C +HETATM 42 C28 UNL 1 -4.121 -1.645 0.652 1.00 0.00 C +HETATM 43 C29 UNL 1 -3.936 -3.111 1.001 1.00 0.00 C +HETATM 44 C30 UNL 1 -2.488 -3.563 0.979 1.00 0.00 C +HETATM 45 C31 UNL 1 -2.036 -4.369 -0.083 1.00 0.00 C +HETATM 46 C32 UNL 1 -0.692 -4.748 -0.198 1.00 0.00 C +HETATM 47 O15 UNL 1 -0.193 -5.506 -1.223 1.00 0.00 O +HETATM 48 C33 UNL 1 -1.101 -5.947 -2.224 1.00 0.00 C +HETATM 49 C34 UNL 1 -0.375 -6.695 -3.327 1.00 0.00 C +HETATM 50 O16 UNL 1 -1.237 -7.228 -4.223 1.00 0.00 O +HETATM 51 O17 UNL 1 0.826 -6.832 -3.487 1.00 0.00 O +HETATM 52 C35 UNL 1 0.225 -4.337 0.784 1.00 0.00 C +HETATM 53 C36 UNL 1 1.706 -4.676 0.708 1.00 0.00 C +HETATM 54 C37 UNL 1 2.581 -3.480 0.367 1.00 0.00 C +HETATM 55 C38 UNL 1 2.824 -3.112 -0.964 1.00 0.00 C +HETATM 56 O18 UNL 1 2.306 -3.939 -1.920 1.00 0.00 O +HETATM 57 C39 UNL 1 2.368 -3.550 -3.279 1.00 0.00 C +HETATM 58 C40 UNL 1 3.698 -3.790 -3.977 1.00 0.00 C +HETATM 59 O19 UNL 1 3.698 -3.306 -5.242 1.00 0.00 O +HETATM 60 O20 UNL 1 4.699 -4.329 -3.537 1.00 0.00 O +HETATM 61 C41 UNL 1 3.573 -1.964 -1.226 1.00 0.00 C +HETATM 62 C42 UNL 1 4.076 -1.158 -0.187 1.00 0.00 C +HETATM 63 C43 UNL 1 3.864 -1.542 1.146 1.00 0.00 C +HETATM 64 O21 UNL 1 4.419 -0.729 2.097 1.00 0.00 O +HETATM 65 C44 UNL 1 4.200 -1.020 3.470 1.00 0.00 C +HETATM 66 C45 UNL 1 5.082 -2.117 4.045 1.00 0.00 C +HETATM 67 O22 UNL 1 4.777 -2.397 5.332 1.00 0.00 O +HETATM 68 O23 UNL 1 5.986 -2.723 3.496 1.00 0.00 O +HETATM 69 C46 UNL 1 3.124 -2.699 1.410 1.00 0.00 C +HETATM 70 C47 UNL 1 -0.238 -3.566 1.869 1.00 0.00 C +HETATM 71 C48 UNL 1 -1.571 -3.159 1.956 1.00 0.00 C +HETATM 72 O24 UNL 1 -2.042 -2.411 3.003 1.00 0.00 O +HETATM 73 C49 UNL 1 -1.233 -1.288 3.344 1.00 0.00 C +HETATM 74 C50 UNL 1 -0.378 -1.525 4.573 1.00 0.00 C +HETATM 75 O25 UNL 1 -1.050 -2.081 5.603 1.00 0.00 O +HETATM 76 O26 UNL 1 0.804 -1.241 4.688 1.00 0.00 O +HETATM 77 C51 UNL 1 -3.932 -1.167 -0.651 1.00 0.00 C +HETATM 78 O27 UNL 1 -3.658 -2.081 -1.633 1.00 0.00 O +HETATM 79 C52 UNL 1 -2.658 -1.679 -2.568 1.00 0.00 C +HETATM 80 C53 UNL 1 -3.199 -1.095 -3.862 1.00 0.00 C +HETATM 81 O28 UNL 1 -4.342 -1.674 -4.285 1.00 0.00 O +HETATM 82 O29 UNL 1 -2.671 -0.211 -4.522 1.00 0.00 O +HETATM 83 C54 UNL 1 -4.068 0.197 -0.912 1.00 0.00 C +HETATM 84 C55 UNL 1 -2.294 3.544 0.817 1.00 0.00 C +HETATM 85 O30 UNL 1 -0.448 4.170 5.501 1.00 0.00 O +HETATM 86 H1 UNL 1 -1.794 4.631 3.281 1.00 0.00 H +HETATM 87 H2 UNL 1 -0.964 3.019 3.249 1.00 0.00 H +HETATM 88 H3 UNL 1 1.305 5.412 0.208 1.00 0.00 H +HETATM 89 H4 UNL 1 1.218 5.231 -1.506 1.00 0.00 H +HETATM 90 H5 UNL 1 1.597 2.957 -2.553 1.00 0.00 H +HETATM 91 H6 UNL 1 1.252 0.798 -3.378 1.00 0.00 H +HETATM 92 H7 UNL 1 2.347 -0.153 -4.363 1.00 0.00 H +HETATM 93 H8 UNL 1 3.544 2.846 -5.937 1.00 0.00 H +HETATM 94 H9 UNL 1 5.308 0.013 -1.515 1.00 0.00 H +HETATM 95 H10 UNL 1 5.616 0.313 0.157 1.00 0.00 H +HETATM 96 H11 UNL 1 4.383 1.909 1.391 1.00 0.00 H +HETATM 97 H12 UNL 1 3.492 4.852 3.379 1.00 0.00 H +HETATM 98 H13 UNL 1 3.753 3.137 3.142 1.00 0.00 H +HETATM 99 H14 UNL 1 6.275 5.601 1.257 1.00 0.00 H +HETATM 100 H15 UNL 1 -0.539 4.011 -2.587 1.00 0.00 H +HETATM 101 H16 UNL 1 -1.565 2.881 -4.126 1.00 0.00 H +HETATM 102 H17 UNL 1 -3.210 2.734 -4.712 1.00 0.00 H +HETATM 103 H18 UNL 1 -3.689 6.269 -4.334 1.00 0.00 H +HETATM 104 H19 UNL 1 -4.940 3.160 0.521 1.00 0.00 H +HETATM 105 H20 UNL 1 -4.950 2.733 -1.150 1.00 0.00 H +HETATM 106 H21 UNL 1 -5.093 2.072 4.319 1.00 0.00 H +HETATM 107 H22 UNL 1 -4.463 0.447 4.098 1.00 0.00 H +HETATM 108 H23 UNL 1 -7.792 -0.143 4.923 1.00 0.00 H +HETATM 109 H24 UNL 1 -4.558 -1.131 2.678 1.00 0.00 H +HETATM 110 H25 UNL 1 -4.540 -3.715 0.310 1.00 0.00 H +HETATM 111 H26 UNL 1 -4.357 -3.329 1.992 1.00 0.00 H +HETATM 112 H27 UNL 1 -2.768 -4.667 -0.828 1.00 0.00 H +HETATM 113 H28 UNL 1 -1.588 -5.088 -2.700 1.00 0.00 H +HETATM 114 H29 UNL 1 -1.834 -6.632 -1.783 1.00 0.00 H +HETATM 115 H30 UNL 1 -0.650 -7.685 -4.863 1.00 0.00 H +HETATM 116 H31 UNL 1 1.898 -5.496 0.006 1.00 0.00 H +HETATM 117 H32 UNL 1 2.015 -5.087 1.680 1.00 0.00 H +HETATM 118 H33 UNL 1 2.059 -2.505 -3.403 1.00 0.00 H +HETATM 119 H34 UNL 1 1.629 -4.161 -3.809 1.00 0.00 H +HETATM 120 H35 UNL 1 4.600 -3.525 -5.561 1.00 0.00 H +HETATM 121 H36 UNL 1 3.788 -1.657 -2.243 1.00 0.00 H +HETATM 122 H37 UNL 1 4.447 -0.104 4.019 1.00 0.00 H +HETATM 123 H38 UNL 1 3.146 -1.235 3.665 1.00 0.00 H +HETATM 124 H39 UNL 1 5.424 -3.095 5.571 1.00 0.00 H +HETATM 125 H40 UNL 1 2.942 -3.026 2.428 1.00 0.00 H +HETATM 126 H41 UNL 1 0.469 -3.289 2.645 1.00 0.00 H +HETATM 127 H42 UNL 1 -0.600 -0.955 2.512 1.00 0.00 H +HETATM 128 H43 UNL 1 -1.904 -0.453 3.579 1.00 0.00 H +HETATM 129 H44 UNL 1 -0.378 -2.193 6.307 1.00 0.00 H +HETATM 130 H45 UNL 1 -1.937 -0.978 -2.124 1.00 0.00 H +HETATM 131 H46 UNL 1 -2.093 -2.576 -2.843 1.00 0.00 H +HETATM 132 H47 UNL 1 -4.583 -1.191 -5.102 1.00 0.00 H +HETATM 133 H48 UNL 1 -3.961 0.581 -1.922 1.00 0.00 H +HETATM 134 H49 UNL 1 -2.813 3.403 1.759 1.00 0.00 H +HETATM 135 H50 UNL 1 0.194 4.542 6.142 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 85 +CONECT 3 4 86 87 +CONECT 4 5 +CONECT 5 6 84 84 +CONECT 6 7 25 25 +CONECT 7 8 88 89 +CONECT 8 9 9 19 +CONECT 9 10 90 +CONECT 10 11 16 16 +CONECT 11 12 +CONECT 12 13 91 92 +CONECT 13 14 15 15 +CONECT 14 93 +CONECT 16 17 18 +CONECT 17 62 94 95 +CONECT 18 19 19 96 +CONECT 19 20 +CONECT 20 21 +CONECT 21 22 97 98 +CONECT 22 23 24 24 +CONECT 23 99 +CONECT 25 26 100 +CONECT 26 27 32 32 +CONECT 27 28 +CONECT 28 29 101 102 +CONECT 29 30 31 31 +CONECT 30 103 +CONECT 32 33 84 +CONECT 33 34 104 105 +CONECT 34 35 83 83 +CONECT 35 36 41 41 +CONECT 36 37 +CONECT 37 38 106 107 +CONECT 38 39 40 40 +CONECT 39 108 +CONECT 41 42 109 +CONECT 42 43 77 77 +CONECT 43 44 110 111 +CONECT 44 45 45 71 +CONECT 45 46 112 +CONECT 46 47 52 52 +CONECT 47 48 +CONECT 48 49 113 114 +CONECT 49 50 51 51 +CONECT 50 115 +CONECT 52 53 70 +CONECT 53 54 116 117 +CONECT 54 55 55 69 +CONECT 55 56 61 +CONECT 56 57 +CONECT 57 58 118 119 +CONECT 58 59 60 60 +CONECT 59 120 +CONECT 61 62 62 121 +CONECT 62 63 +CONECT 63 64 69 69 +CONECT 64 65 +CONECT 65 66 122 123 +CONECT 66 67 68 68 +CONECT 67 124 +CONECT 69 125 +CONECT 70 71 71 126 +CONECT 71 72 +CONECT 72 73 +CONECT 73 74 127 128 +CONECT 74 75 76 76 +CONECT 75 129 +CONECT 77 78 83 +CONECT 78 79 +CONECT 79 80 130 131 +CONECT 80 81 82 82 +CONECT 81 132 +CONECT 83 133 +CONECT 84 134 +CONECT 85 135 +END diff --git a/structures_3d/UUMLCHRPVTXIDR-UHFFFAOYSA-N.sdf b/structures_3d/UUMLCHRPVTXIDR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..25cbbd666db5fa0559a7c2ec7257ac02ee3884dc --- /dev/null +++ b/structures_3d/UUMLCHRPVTXIDR-UHFFFAOYSA-N.sdf @@ -0,0 +1,280 @@ + + RDKit 3D + +135140 0 0 0 0 0 0 0 0999 V2000 + 1.0750 5.2117 4.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0469 4.5602 4.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8404 4.1055 3.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2751 4.4154 1.8908 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9890 4.0445 0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3534 4.2033 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0901 4.6695 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0987 3.5304 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2120 2.7082 -1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0870 1.6193 -1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2621 0.8047 -2.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2560 0.7956 -3.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3669 1.8968 -4.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6215 2.0981 -5.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4349 2.5531 -5.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8732 1.3350 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7960 0.1289 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7740 2.1656 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9162 3.2705 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8087 4.1466 1.5977 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7787 4.1064 2.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2087 4.4435 2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3177 5.5319 1.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2072 3.8347 2.5907 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0553 3.8719 -1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3554 3.3594 -1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0800 2.9748 -2.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5801 3.2706 -3.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6424 4.7393 -4.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8007 5.3427 -4.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7792 5.3637 -4.9778 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9830 3.1902 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3733 2.5922 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3395 1.1153 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5248 0.6441 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7597 1.5969 2.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1603 1.1826 3.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5964 0.6921 3.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8450 0.1115 4.9823 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4868 0.7957 2.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4304 -0.7294 1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1208 -1.6455 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9363 -3.1110 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4876 -3.5629 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0363 -4.3689 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6924 -4.7478 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1930 -5.5057 -1.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1008 -5.9470 -2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3753 -6.6947 -3.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2369 -7.2275 -4.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8259 -6.8316 -3.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2250 -4.3371 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7061 -4.6760 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5806 -3.4802 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8239 -3.1116 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3055 -3.9393 -1.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3681 -3.5500 -3.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6983 -3.7900 -3.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6984 -3.3057 -5.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6995 -4.3294 -3.5371 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5729 -1.9643 -1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0764 -1.1579 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8635 -1.5422 1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4191 -0.7286 2.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1998 -1.0196 3.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0822 -2.1168 4.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7770 -2.3968 5.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9864 -2.7226 3.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1235 -2.6987 1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2376 -3.5661 1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5712 -3.1593 1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0420 -2.4111 3.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2333 -1.2882 3.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3780 -1.5248 4.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0496 -2.0812 5.6029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8040 -1.2413 4.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9318 -1.1668 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6576 -2.0806 -1.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6576 -1.6787 -2.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1986 -1.0954 -3.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3416 -1.6738 -4.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6712 -0.2115 -4.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0677 0.1971 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2937 3.5445 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4484 4.1702 5.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7941 4.6309 3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9645 3.0194 3.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3053 5.4119 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2184 5.2314 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5973 2.9569 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2516 0.7984 -3.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3473 -0.1532 -4.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5442 2.8456 -5.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3081 0.0130 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6161 0.3129 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3831 1.9086 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4919 4.8517 3.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7527 3.1373 3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2748 5.6007 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5391 4.0108 -2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5645 2.8813 -4.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2098 2.7337 -4.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6889 6.2691 -4.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9396 3.1603 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9499 2.7334 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0931 2.0718 4.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4631 0.4473 4.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7917 -0.1425 4.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5578 -1.1310 2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5396 -3.7150 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3566 -3.3289 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7682 -4.6669 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5885 -5.0881 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8341 -6.6323 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6499 -7.6855 -4.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8982 -5.4955 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0146 -5.0865 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0590 -2.5054 -3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6290 -4.1609 -3.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6003 -3.5251 -5.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7883 -1.6573 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4471 -0.1041 4.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1463 -1.2346 3.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4237 -3.0955 5.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9424 -3.0261 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4694 -3.2885 2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5996 -0.9552 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9043 -0.4528 3.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3782 -2.1932 6.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9373 -0.9782 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0934 -2.5763 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5828 -1.1911 -5.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9606 0.5807 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8132 3.4035 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1945 4.5418 6.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 10 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 22 24 2 0 + 6 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 29 31 2 0 + 26 32 2 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 38 40 2 0 + 35 41 2 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 2 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 49 51 2 0 + 46 52 2 0 + 52 53 1 0 + 53 54 1 0 + 54 55 2 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 58 60 2 0 + 55 61 1 0 + 61 62 2 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 66 68 2 0 + 63 69 2 0 + 52 70 1 0 + 70 71 2 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 74 76 2 0 + 42 77 2 0 + 77 78 1 0 + 78 79 1 0 + 79 80 1 0 + 80 81 1 0 + 80 82 2 0 + 77 83 1 0 + 32 84 1 0 + 2 85 1 0 + 84 5 2 0 + 19 8 1 0 + 62 17 1 0 + 83 34 2 0 + 71 44 1 0 + 69 54 1 0 + 3 86 1 0 + 3 87 1 0 + 7 88 1 0 + 7 89 1 0 + 9 90 1 0 + 12 91 1 0 + 12 92 1 0 + 14 93 1 0 + 17 94 1 0 + 17 95 1 0 + 18 96 1 0 + 21 97 1 0 + 21 98 1 0 + 23 99 1 0 + 25100 1 0 + 28101 1 0 + 28102 1 0 + 30103 1 0 + 33104 1 0 + 33105 1 0 + 37106 1 0 + 37107 1 0 + 39108 1 0 + 41109 1 0 + 43110 1 0 + 43111 1 0 + 45112 1 0 + 48113 1 0 + 48114 1 0 + 50115 1 0 + 53116 1 0 + 53117 1 0 + 57118 1 0 + 57119 1 0 + 59120 1 0 + 61121 1 0 + 65122 1 0 + 65123 1 0 + 67124 1 0 + 69125 1 0 + 70126 1 0 + 73127 1 0 + 73128 1 0 + 75129 1 0 + 79130 1 0 + 79131 1 0 + 81132 1 0 + 83133 1 0 + 84134 1 0 + 85135 1 0 +M END diff --git a/structures_3d/UUMLCHRPVTXIDR-UHFFFAOYSA-N.xyz b/structures_3d/UUMLCHRPVTXIDR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..694b135ea88badd9492d173521647dbbd5d988bb --- /dev/null +++ b/structures_3d/UUMLCHRPVTXIDR-UHFFFAOYSA-N.xyz @@ -0,0 +1,137 @@ +135 + +O 1.074983 5.211686 4.260751 +C 0.046875 4.560216 4.301403 +C -0.840445 4.105520 3.156226 +O -0.275085 4.415368 1.890769 +C -0.989004 4.044496 0.780620 +C -0.353377 4.203349 -0.459972 +C 1.090081 4.669546 -0.569036 +C 2.098670 3.530448 -0.556722 +C 2.212028 2.708156 -1.696224 +C 3.087036 1.619306 -1.731848 +O 3.262123 0.804731 -2.819241 +C 2.256005 0.795617 -3.820958 +C 2.366877 1.896826 -4.859379 +O 3.621513 2.098139 -5.308877 +O 1.434874 2.553088 -5.298640 +C 3.873228 1.334990 -0.604616 +C 4.796036 0.128928 -0.550165 +C 3.774042 2.165583 0.529112 +C 2.916155 3.270461 0.553433 +O 2.808656 4.146633 1.597717 +C 3.778651 4.106419 2.630501 +C 5.208699 4.443462 2.237252 +O 5.317706 5.531871 1.447251 +O 6.207193 3.834722 2.590663 +C -1.055260 3.871939 -1.640874 +C -2.355402 3.359379 -1.601097 +O -3.080009 2.974789 -2.696451 +C -2.580067 3.270638 -3.992347 +C -2.642402 4.739324 -4.379704 +O -3.800706 5.342674 -4.035872 +O -1.779214 5.363715 -4.977760 +C -2.982958 3.190216 -0.357942 +C -4.373276 2.592194 -0.227236 +C -4.339525 1.115294 0.118644 +C -4.524820 0.644127 1.428268 +O -4.759738 1.596888 2.383585 +C -5.160265 1.182648 3.681108 +C -6.596441 0.692070 3.787819 +O -6.844970 0.111475 4.982272 +O -7.486786 0.795738 2.962632 +C -4.430377 -0.729369 1.677669 +C -4.120797 -1.645461 0.651788 +C -3.936303 -3.110957 1.000667 +C -2.487622 -3.562903 0.979004 +C -2.036260 -4.368885 -0.083095 +C -0.692382 -4.747799 -0.197898 +O -0.192974 -5.505708 -1.223411 +C -1.100839 -5.947014 -2.224023 +C -0.375336 -6.694718 -3.327455 +O -1.236854 -7.227544 -4.223382 +O 0.825878 -6.831564 -3.487403 +C 0.225022 -4.337140 0.784163 +C 1.706149 -4.675951 0.708073 +C 2.580603 -3.480154 0.367254 +C 2.823948 -3.111585 -0.963948 +O 2.305523 -3.939293 -1.919509 +C 2.368129 -3.550036 -3.279480 +C 3.698274 -3.790029 -3.976578 +O 3.698359 -3.305727 -5.241637 +O 4.699491 -4.329393 -3.537112 +C 3.572946 -1.964270 -1.225647 +C 4.076352 -1.157882 -0.186527 +C 3.863538 -1.542191 1.146342 +O 4.419131 -0.728622 2.097294 +C 4.199802 -1.019554 3.469693 +C 5.082150 -2.116797 4.045426 +O 4.777021 -2.396804 5.331979 +O 5.986368 -2.722573 3.495596 +C 3.123548 -2.698726 1.409679 +C -0.237634 -3.566092 1.869068 +C -1.571235 -3.159306 1.956430 +O -2.042038 -2.411113 3.002700 +C -1.233286 -1.288199 3.343849 +C -0.378012 -1.524849 4.573334 +O -1.049557 -2.081184 5.602904 +O 0.804040 -1.241260 4.687912 +C -3.931769 -1.166762 -0.650828 +O -3.657571 -2.080602 -1.633400 +C -2.657569 -1.678669 -2.567561 +C -3.198550 -1.095397 -3.862153 +O -4.341633 -1.673845 -4.285188 +O -2.671220 -0.211455 -4.521896 +C -4.067742 0.197112 -0.911850 +C -2.293661 3.544495 0.817481 +O -0.448423 4.170177 5.501023 +H -1.794059 4.630856 3.280810 +H -0.964469 3.019419 3.248564 +H 1.305315 5.411941 0.208455 +H 1.218421 5.231431 -1.505680 +H 1.597282 2.956911 -2.553252 +H 1.251635 0.798449 -3.378282 +H 2.347280 -0.153190 -4.362915 +H 3.544162 2.845575 -5.937429 +H 5.308126 0.013028 -1.514881 +H 5.616053 0.312897 0.156943 +H 4.383149 1.908577 1.391070 +H 3.491859 4.851688 3.378829 +H 3.752683 3.137349 3.141739 +H 6.274839 5.600684 1.257247 +H -0.539074 4.010828 -2.586505 +H -1.564521 2.881284 -4.126002 +H -3.209811 2.733730 -4.712140 +H -3.688852 6.269112 -4.333745 +H -4.939598 3.160257 0.521418 +H -4.949907 2.733444 -1.150480 +H -5.093103 2.071830 4.319150 +H -4.463086 0.447314 4.098433 +H -7.791653 -0.142506 4.922932 +H -4.557795 -1.130997 2.677854 +H -4.539567 -3.714972 0.309789 +H -4.356641 -3.328891 1.991885 +H -2.768181 -4.666881 -0.828266 +H -1.588460 -5.088062 -2.699744 +H -1.834126 -6.632309 -1.782849 +H -0.649857 -7.685454 -4.863460 +H 1.898204 -5.495508 0.006216 +H 2.014649 -5.086524 1.679721 +H 2.058976 -2.505428 -3.402820 +H 1.628978 -4.160938 -3.809052 +H 4.600347 -3.525088 -5.560862 +H 3.788340 -1.657268 -2.243365 +H 4.447062 -0.104092 4.019435 +H 3.146346 -1.234614 3.664905 +H 5.423741 -3.095473 5.570535 +H 2.942444 -3.026079 2.427856 +H 0.469404 -3.288533 2.644962 +H -0.599556 -0.955213 2.512175 +H -1.904261 -0.452791 3.578704 +H -0.378193 -2.193226 6.307195 +H -1.937346 -0.978248 -2.123818 +H -2.093373 -2.576340 -2.843459 +H -4.582801 -1.191069 -5.102319 +H -3.960565 0.580717 -1.921601 +H -2.813227 3.403480 1.759291 +H 0.194477 4.541819 6.142405 diff --git a/structures_3d/UWBXIFCTIZXXLS-UHFFFAOYSA-L.pdb b/structures_3d/UWBXIFCTIZXXLS-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6488537707676cd76a3b1adb59031f7dff42b879 --- /dev/null +++ b/structures_3d/UWBXIFCTIZXXLS-UHFFFAOYSA-L.pdb @@ -0,0 +1,58 @@ +HETATM 1 CL1 UNL 1 5.460 1.434 1.915 1.00 0.00 CL +HETATM 2 C1 UNL 1 3.864 0.994 1.356 1.00 0.00 C +HETATM 3 C2 UNL 1 2.856 0.690 2.287 1.00 0.00 C +HETATM 4 CL2 UNL 1 3.207 0.740 3.998 1.00 0.00 CL +HETATM 5 C3 UNL 1 1.570 0.333 1.842 1.00 0.00 C +HETATM 6 CL3 UNL 1 0.341 -0.099 3.006 1.00 0.00 CL +HETATM 7 C4 UNL 1 1.275 0.290 0.459 1.00 0.00 C +HETATM 8 C5 UNL 1 2.306 0.571 -0.471 1.00 0.00 C +HETATM 9 C6 UNL 1 3.592 0.925 -0.021 1.00 0.00 C +HETATM 10 CL4 UNL 1 4.860 1.256 -1.170 1.00 0.00 CL +HETATM 11 C7 UNL 1 2.061 0.443 -1.935 1.00 0.00 C +HETATM 12 O1 UNL 1 2.214 -0.722 -2.412 1.00 0.00 O +HETATM 13 O2 UNL 1 1.748 1.501 -2.549 1.00 0.00 O1- +HETATM 14 C8 UNL 1 -0.122 -0.036 0.005 1.00 0.00 C +HETATM 15 C9 UNL 1 -0.461 -1.305 -0.355 1.00 0.00 C +HETATM 16 C10 UNL 1 -1.853 -1.644 -0.689 1.00 0.00 C +HETATM 17 O3 UNL 1 -2.845 -0.689 -0.516 1.00 0.00 O +HETATM 18 C11 UNL 1 -2.534 0.595 -0.149 1.00 0.00 C +HETATM 19 C12 UNL 1 -1.215 0.976 0.055 1.00 0.00 C +HETATM 20 C13 UNL 1 -0.973 2.317 0.359 1.00 0.00 C +HETATM 21 C14 UNL 1 -2.035 3.230 0.530 1.00 0.00 C +HETATM 22 I1 UNL 1 -1.419 5.220 1.047 1.00 0.00 I +HETATM 23 C15 UNL 1 -3.407 2.889 0.398 1.00 0.00 C +HETATM 24 C16 UNL 1 -3.595 1.524 0.023 1.00 0.00 C +HETATM 25 I2 UNL 1 -5.617 0.775 -0.287 1.00 0.00 I +HETATM 26 O4 UNL 1 -4.367 3.717 0.596 1.00 0.00 O1- +HETATM 27 C17 UNL 1 -2.192 -2.878 -1.112 1.00 0.00 C +HETATM 28 C18 UNL 1 -1.161 -3.963 -1.230 1.00 0.00 C +HETATM 29 O5 UNL 1 -1.455 -5.096 -1.611 1.00 0.00 O +HETATM 30 C19 UNL 1 0.235 -3.623 -0.821 1.00 0.00 C +HETATM 31 C20 UNL 1 0.530 -2.384 -0.403 1.00 0.00 C +HETATM 32 I3 UNL 1 1.681 -5.093 -0.892 1.00 0.00 I +HETATM 33 I4 UNL 1 -4.156 -3.402 -1.583 1.00 0.00 I +HETATM 34 H1 UNL 1 0.046 2.674 0.471 1.00 0.00 H +HETATM 35 H2 UNL 1 1.559 -2.160 -0.142 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 9 +CONECT 3 4 5 +CONECT 5 6 7 7 +CONECT 7 8 14 +CONECT 8 9 9 11 +CONECT 9 10 +CONECT 11 12 12 13 +CONECT 14 15 15 19 +CONECT 15 16 31 +CONECT 16 17 27 27 +CONECT 17 18 +CONECT 18 19 19 24 +CONECT 19 20 +CONECT 20 21 21 34 +CONECT 21 22 23 +CONECT 23 24 24 26 +CONECT 24 25 +CONECT 27 28 33 +CONECT 28 29 29 30 +CONECT 30 31 31 32 +CONECT 31 35 +END diff --git a/structures_3d/UWBXIFCTIZXXLS-UHFFFAOYSA-L.sdf b/structures_3d/UWBXIFCTIZXXLS-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..66b21caeb1d5313c19b04c0f1425993209ecacd8 --- /dev/null +++ b/structures_3d/UWBXIFCTIZXXLS-UHFFFAOYSA-L.sdf @@ -0,0 +1,79 @@ + + RDKit 3D + + 35 38 0 0 0 0 0 0 0 0999 V2000 + 5.4600 1.4338 1.9153 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8641 0.9945 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8561 0.6900 2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2066 0.7401 3.9981 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5699 0.3331 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3409 -0.0990 3.0059 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2753 0.2899 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3064 0.5707 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5920 0.9252 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8601 1.2557 -1.1705 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0607 0.4428 -1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2143 -0.7217 -2.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7479 1.5015 -2.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1218 -0.0362 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4608 -1.3051 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8526 -1.6442 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8448 -0.6891 -0.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5342 0.5949 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2154 0.9761 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9729 2.3166 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0348 3.2303 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4190 5.2199 1.0472 I 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4069 2.8886 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5950 1.5244 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6166 0.7753 -0.2872 I 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3666 3.7167 0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1921 -2.8783 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1612 -3.9625 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4555 -5.0960 -1.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2354 -3.6230 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5303 -2.3844 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6814 -5.0926 -0.8920 I 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1560 -3.4018 -1.5825 I 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0457 2.6740 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5592 -2.1602 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 5 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 8 11 1 0 + 11 12 2 0 + 11 13 1 0 + 7 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 23 26 1 0 + 16 27 2 0 + 27 28 1 0 + 28 29 2 0 + 28 30 1 0 + 30 31 2 0 + 30 32 1 0 + 27 33 1 0 + 9 2 1 0 + 19 14 1 0 + 31 15 1 0 + 24 18 1 0 + 20 34 1 0 + 31 35 1 0 +M CHG 2 13 -1 26 -1 +M END diff --git a/structures_3d/UWBXIFCTIZXXLS-UHFFFAOYSA-L.xyz b/structures_3d/UWBXIFCTIZXXLS-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e2019ee33b1eb7eafd3ba8f06f5f7c0a66c5777c --- /dev/null +++ b/structures_3d/UWBXIFCTIZXXLS-UHFFFAOYSA-L.xyz @@ -0,0 +1,37 @@ +35 + +Cl 5.460037 1.433817 1.915337 +C 3.864097 0.994470 1.356224 +C 2.856065 0.690033 2.287234 +Cl 3.206633 0.740119 3.998111 +C 1.569884 0.333114 1.841725 +Cl 0.340886 -0.099032 3.005916 +C 1.275260 0.289927 0.458980 +C 2.306362 0.570743 -0.470552 +C 3.591976 0.925247 -0.021000 +Cl 4.860128 1.255694 -1.170497 +C 2.060745 0.442815 -1.934553 +O 2.214311 -0.721687 -2.412275 +O 1.747891 1.501472 -2.548590 +C -0.121782 -0.036246 0.005151 +C -0.460767 -1.305109 -0.355422 +C -1.852616 -1.644244 -0.689219 +O -2.844789 -0.689099 -0.515773 +C -2.534218 0.594882 -0.149067 +C -1.215368 0.976073 0.054677 +C -0.972875 2.316563 0.359296 +C -2.034829 3.230348 0.530048 +I -1.419025 5.219887 1.047195 +C -3.406939 2.888613 0.398404 +C -3.595027 1.524386 0.023180 +I -5.616567 0.775269 -0.287153 +O -4.366626 3.716692 0.595931 +C -2.192059 -2.878299 -1.112459 +C -1.161191 -3.962543 -1.230186 +O -1.455492 -5.095965 -1.610730 +C 0.235412 -3.622993 -0.820764 +C 0.530303 -2.384361 -0.403337 +I 1.681395 -5.092582 -0.892002 +I -4.156048 -3.401752 -1.582548 +H 0.045651 2.673972 0.471206 +H 1.559180 -2.160226 -0.142490 diff --git a/structures_3d/UWKQSNNFCGGAFS-XIFFEERXSA-N.pdb b/structures_3d/UWKQSNNFCGGAFS-XIFFEERXSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1f54e06df91ba31d1eb6b03c88aa01fd8df7eb5c --- /dev/null +++ b/structures_3d/UWKQSNNFCGGAFS-XIFFEERXSA-N.pdb @@ -0,0 +1,122 @@ +HETATM 1 C1 UNL 1 -1.472 -2.626 3.069 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.700 -2.806 1.576 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.260 -1.560 0.934 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.632 -1.421 0.780 1.00 0.00 C +HETATM 5 C5 UNL 1 -4.763 -2.338 1.148 1.00 0.00 C +HETATM 6 N1 UNL 1 -5.943 -1.580 0.727 1.00 0.00 N +HETATM 7 C6 UNL 1 -5.590 -0.373 0.162 1.00 0.00 C +HETATM 8 C7 UNL 1 -6.511 0.472 -0.311 1.00 0.00 C +HETATM 9 C8 UNL 1 -7.921 0.113 -0.218 1.00 0.00 C +HETATM 10 C9 UNL 1 -8.266 -1.069 0.340 1.00 0.00 C +HETATM 11 C10 UNL 1 -7.234 -2.022 0.851 1.00 0.00 C +HETATM 12 O1 UNL 1 -7.543 -3.105 1.336 1.00 0.00 O +HETATM 13 C11 UNL 1 -9.693 -1.476 0.461 1.00 0.00 C +HETATM 14 O2 UNL 1 -10.571 -0.347 0.657 1.00 0.00 O +HETATM 15 C12 UNL 1 -10.217 0.897 0.238 1.00 0.00 C +HETATM 16 O3 UNL 1 -10.852 1.875 0.625 1.00 0.00 O +HETATM 17 C13 UNL 1 -9.041 0.976 -0.786 1.00 0.00 C +HETATM 18 C14 UNL 1 -8.654 2.450 -1.068 1.00 0.00 C +HETATM 19 C15 UNL 1 -9.690 3.267 -1.841 1.00 0.00 C +HETATM 20 O4 UNL 1 -9.418 0.353 -2.022 1.00 0.00 O +HETATM 21 C16 UNL 1 -4.135 -0.263 0.199 1.00 0.00 C +HETATM 22 N2 UNL 1 -3.418 0.776 -0.239 1.00 0.00 N +HETATM 23 C17 UNL 1 -2.088 0.664 -0.094 1.00 0.00 C +HETATM 24 C18 UNL 1 -1.448 -0.477 0.488 1.00 0.00 C +HETATM 25 C19 UNL 1 -0.040 -0.471 0.595 1.00 0.00 C +HETATM 26 C20 UNL 1 0.701 0.612 0.128 1.00 0.00 C +HETATM 27 C21 UNL 1 0.082 1.723 -0.420 1.00 0.00 C +HETATM 28 C22 UNL 1 -1.309 1.729 -0.529 1.00 0.00 C +HETATM 29 O5 UNL 1 2.088 0.609 0.285 1.00 0.00 O +HETATM 30 C23 UNL 1 2.768 -0.042 -0.743 1.00 0.00 C +HETATM 31 O6 UNL 1 2.233 -0.505 -1.745 1.00 0.00 O +HETATM 32 N3 UNL 1 4.135 -0.115 -0.497 1.00 0.00 N +HETATM 33 C24 UNL 1 4.982 -0.863 -1.404 1.00 0.00 C +HETATM 34 C25 UNL 1 6.349 -0.211 -1.596 1.00 0.00 C +HETATM 35 C26 UNL 1 6.947 0.440 -0.320 1.00 0.00 C +HETATM 36 C27 UNL 1 6.186 -0.058 0.922 1.00 0.00 C +HETATM 37 C28 UNL 1 4.694 0.247 0.796 1.00 0.00 C +HETATM 38 N4 UNL 1 8.418 0.232 -0.283 1.00 0.00 N +HETATM 39 C29 UNL 1 9.074 0.636 0.963 1.00 0.00 C +HETATM 40 C30 UNL 1 10.529 0.146 1.002 1.00 0.00 C +HETATM 41 C31 UNL 1 11.255 0.273 -0.335 1.00 0.00 C +HETATM 42 C32 UNL 1 10.541 1.258 -1.241 1.00 0.00 C +HETATM 43 C33 UNL 1 9.079 0.846 -1.459 1.00 0.00 C +HETATM 44 H1 UNL 1 -2.409 -2.401 3.588 1.00 0.00 H +HETATM 45 H2 UNL 1 -1.056 -3.541 3.502 1.00 0.00 H +HETATM 46 H3 UNL 1 -0.774 -1.808 3.274 1.00 0.00 H +HETATM 47 H4 UNL 1 -0.769 -3.107 1.081 1.00 0.00 H +HETATM 48 H5 UNL 1 -2.383 -3.649 1.416 1.00 0.00 H +HETATM 49 H6 UNL 1 -4.821 -2.519 2.226 1.00 0.00 H +HETATM 50 H7 UNL 1 -4.730 -3.282 0.596 1.00 0.00 H +HETATM 51 H8 UNL 1 -6.191 1.406 -0.758 1.00 0.00 H +HETATM 52 H9 UNL 1 -9.847 -2.119 1.333 1.00 0.00 H +HETATM 53 H10 UNL 1 -10.026 -2.029 -0.424 1.00 0.00 H +HETATM 54 H11 UNL 1 -7.752 2.483 -1.691 1.00 0.00 H +HETATM 55 H12 UNL 1 -8.422 2.964 -0.127 1.00 0.00 H +HETATM 56 H13 UNL 1 -10.660 3.299 -1.340 1.00 0.00 H +HETATM 57 H14 UNL 1 -9.837 2.869 -2.850 1.00 0.00 H +HETATM 58 H15 UNL 1 -9.339 4.299 -1.948 1.00 0.00 H +HETATM 59 H16 UNL 1 -10.240 0.779 -2.326 1.00 0.00 H +HETATM 60 H17 UNL 1 0.496 -1.305 1.037 1.00 0.00 H +HETATM 61 H18 UNL 1 0.664 2.571 -0.766 1.00 0.00 H +HETATM 62 H19 UNL 1 -1.802 2.594 -0.968 1.00 0.00 H +HETATM 63 H20 UNL 1 5.099 -1.868 -0.978 1.00 0.00 H +HETATM 64 H21 UNL 1 4.499 -0.990 -2.379 1.00 0.00 H +HETATM 65 H22 UNL 1 6.274 0.563 -2.371 1.00 0.00 H +HETATM 66 H23 UNL 1 7.017 -0.982 -2.002 1.00 0.00 H +HETATM 67 H24 UNL 1 6.762 1.524 -0.376 1.00 0.00 H +HETATM 68 H25 UNL 1 6.536 0.429 1.838 1.00 0.00 H +HETATM 69 H26 UNL 1 6.342 -1.137 1.048 1.00 0.00 H +HETATM 70 H27 UNL 1 4.514 1.319 0.942 1.00 0.00 H +HETATM 71 H28 UNL 1 4.141 -0.286 1.579 1.00 0.00 H +HETATM 72 H29 UNL 1 9.032 1.726 1.087 1.00 0.00 H +HETATM 73 H30 UNL 1 8.592 0.195 1.840 1.00 0.00 H +HETATM 74 H31 UNL 1 11.068 0.717 1.768 1.00 0.00 H +HETATM 75 H32 UNL 1 10.561 -0.904 1.321 1.00 0.00 H +HETATM 76 H33 UNL 1 11.291 -0.709 -0.824 1.00 0.00 H +HETATM 77 H34 UNL 1 12.294 0.580 -0.171 1.00 0.00 H +HETATM 78 H35 UNL 1 11.054 1.323 -2.208 1.00 0.00 H +HETATM 79 H36 UNL 1 10.581 2.260 -0.793 1.00 0.00 H +HETATM 80 H37 UNL 1 9.047 0.124 -2.283 1.00 0.00 H +HETATM 81 H38 UNL 1 8.541 1.742 -1.797 1.00 0.00 H +CONECT 1 2 44 45 46 +CONECT 2 3 47 48 +CONECT 3 4 4 24 +CONECT 4 5 21 +CONECT 5 6 49 50 +CONECT 6 7 11 +CONECT 7 8 8 21 +CONECT 8 9 51 +CONECT 9 10 10 17 +CONECT 10 11 13 +CONECT 11 12 12 +CONECT 13 14 52 53 +CONECT 14 15 +CONECT 15 16 16 17 +CONECT 17 18 20 +CONECT 18 19 54 55 +CONECT 19 56 57 58 +CONECT 20 59 +CONECT 21 22 22 +CONECT 22 23 +CONECT 23 24 28 28 +CONECT 24 25 25 +CONECT 25 26 60 +CONECT 26 27 27 29 +CONECT 27 28 61 +CONECT 28 62 +CONECT 29 30 +CONECT 30 31 31 32 +CONECT 32 33 37 +CONECT 33 34 63 64 +CONECT 34 35 65 66 +CONECT 35 36 38 67 +CONECT 36 37 68 69 +CONECT 37 70 71 +CONECT 38 39 43 +CONECT 39 40 72 73 +CONECT 40 41 74 75 +CONECT 41 42 76 77 +CONECT 42 43 78 79 +CONECT 43 80 81 +END diff --git a/structures_3d/UWKQSNNFCGGAFS-XIFFEERXSA-N.sdf b/structures_3d/UWKQSNNFCGGAFS-XIFFEERXSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..90918ca7a35b5e8d65e7b6d3e3b3d8ffe285932c --- /dev/null +++ b/structures_3d/UWKQSNNFCGGAFS-XIFFEERXSA-N.sdf @@ -0,0 +1,173 @@ + + RDKit 3D + + 81 87 0 0 0 0 0 0 0 0999 V2000 + -1.4718 -2.6256 3.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6998 -2.8064 1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2599 -1.5600 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6320 -1.4207 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7625 -2.3378 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9426 -1.5804 0.7269 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5896 -0.3729 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5112 0.4725 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9206 0.1130 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2660 -1.0688 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2335 -2.0219 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5432 -3.1046 1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6927 -1.4764 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5707 -0.3469 0.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2168 0.8969 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8518 1.8749 0.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0413 0.9758 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6538 2.4497 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6900 3.2671 -1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4184 0.3533 -2.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1353 -0.2632 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4181 0.7764 -0.2389 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0879 0.6642 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4478 -0.4775 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0400 -0.4710 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7015 0.6123 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0817 1.7229 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3088 1.7294 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0881 0.6095 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7677 -0.0424 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2327 -0.5047 -1.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1346 -0.1150 -0.4974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9824 -0.8633 -1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3494 -0.2111 -1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9466 0.4405 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1864 -0.0576 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6937 0.2469 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4179 0.2320 -0.2828 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0741 0.6358 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5291 0.1459 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2553 0.2728 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5411 1.2584 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0792 0.8463 -1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4094 -2.4010 3.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0565 -3.5410 3.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7738 -1.8079 3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7695 -3.1066 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3827 -3.6494 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8208 -2.5190 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7302 -3.2820 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1914 1.4063 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8470 -2.1186 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0262 -2.0287 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7520 2.4825 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4219 2.9639 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6599 3.2993 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8373 2.8691 -2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3391 4.2989 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2397 0.7790 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4961 -1.3049 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6635 2.5709 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8017 2.5945 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0986 -1.8676 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4986 -0.9901 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2738 0.5626 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0167 -0.9823 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7619 1.5238 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5363 0.4292 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3420 -1.1365 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5140 1.3192 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1411 -0.2859 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0321 1.7256 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5916 0.1950 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0680 0.7170 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5612 -0.9037 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2914 -0.7087 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2942 0.5803 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0540 1.3235 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5805 2.2598 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0468 0.1238 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5409 1.7415 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 10 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 17 20 1 0 + 7 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 26 29 1 0 + 29 30 1 0 + 30 31 2 0 + 30 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 35 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 24 3 1 0 + 21 4 1 0 + 11 6 1 0 + 17 9 1 0 + 28 23 2 0 + 37 32 1 0 + 43 38 1 0 + 1 44 1 0 + 1 45 1 0 + 1 46 1 0 + 2 47 1 0 + 2 48 1 0 + 5 49 1 0 + 5 50 1 0 + 8 51 1 0 + 13 52 1 0 + 13 53 1 0 + 18 54 1 0 + 18 55 1 0 + 19 56 1 0 + 19 57 1 0 + 19 58 1 0 + 20 59 1 0 + 25 60 1 0 + 27 61 1 0 + 28 62 1 0 + 33 63 1 0 + 33 64 1 0 + 34 65 1 0 + 34 66 1 0 + 35 67 1 0 + 36 68 1 0 + 36 69 1 0 + 37 70 1 0 + 37 71 1 0 + 39 72 1 0 + 39 73 1 0 + 40 74 1 0 + 40 75 1 0 + 41 76 1 0 + 41 77 1 0 + 42 78 1 0 + 42 79 1 0 + 43 80 1 0 + 43 81 1 0 +M END diff --git a/structures_3d/UWKQSNNFCGGAFS-XIFFEERXSA-N.xyz b/structures_3d/UWKQSNNFCGGAFS-XIFFEERXSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ce93d747fdc5803ab4ebae30f28a215044e0f415 --- /dev/null +++ b/structures_3d/UWKQSNNFCGGAFS-XIFFEERXSA-N.xyz @@ -0,0 +1,83 @@ +81 + +C -1.471770 -2.625573 3.069302 +C -1.699794 -2.806445 1.575808 +C -2.259941 -1.559982 0.933618 +C -3.631998 -1.420721 0.780427 +C -4.762504 -2.337757 1.148484 +N -5.942568 -1.580441 0.726948 +C -5.589584 -0.372859 0.161959 +C -6.511194 0.472493 -0.311325 +C -7.920572 0.113027 -0.217579 +C -8.266002 -1.068756 0.340042 +C -7.233532 -2.021886 0.851426 +O -7.543204 -3.104626 1.335965 +C -9.692709 -1.476429 0.460515 +O -10.570705 -0.346878 0.656706 +C -10.216811 0.896937 0.238130 +O -10.851778 1.874916 0.624831 +C -9.041303 0.975820 -0.785841 +C -8.653786 2.449675 -1.068338 +C -9.689992 3.267136 -1.841184 +O -9.418411 0.353252 -2.022023 +C -4.135313 -0.263156 0.198599 +N -3.418060 0.776418 -0.238896 +C -2.087883 0.664233 -0.093884 +C -1.447754 -0.477497 0.488041 +C -0.039997 -0.471024 0.595071 +C 0.701456 0.612272 0.127793 +C 0.081698 1.722881 -0.419527 +C -1.308843 1.729407 -0.529128 +O 2.088054 0.609488 0.285121 +C 2.767696 -0.042376 -0.742509 +O 2.232716 -0.504745 -1.744897 +N 4.134581 -0.115038 -0.497374 +C 4.982406 -0.863325 -1.404059 +C 6.349399 -0.211127 -1.596280 +C 6.946620 0.440461 -0.319900 +C 6.186368 -0.057613 0.922107 +C 4.693683 0.246866 0.795968 +N 8.417942 0.231994 -0.282794 +C 9.074113 0.635750 0.962686 +C 10.529115 0.145889 1.002046 +C 11.255326 0.272764 -0.334638 +C 10.541142 1.258450 -1.241379 +C 9.079226 0.846312 -1.458999 +H -2.409353 -2.401032 3.587784 +H -1.056469 -3.540979 3.501835 +H -0.773831 -1.807908 3.274058 +H -0.769471 -3.106551 1.081004 +H -2.382695 -3.649408 1.416478 +H -4.820804 -2.519042 2.225907 +H -4.730170 -3.281956 0.596484 +H -6.191429 1.406321 -0.758413 +H -9.847021 -2.118564 1.333415 +H -10.026242 -2.028686 -0.423863 +H -7.751985 2.482538 -1.690653 +H -8.421884 2.963891 -0.127453 +H -10.659862 3.299275 -1.340207 +H -9.837250 2.869083 -2.850058 +H -9.339061 4.298936 -1.947521 +H -10.239682 0.779002 -2.325699 +H 0.496110 -1.304883 1.036561 +H 0.663549 2.570859 -0.765645 +H -1.801670 2.594498 -0.967728 +H 5.098581 -1.867638 -0.977538 +H 4.498592 -0.990114 -2.378887 +H 6.273788 0.562642 -2.371404 +H 7.016732 -0.982338 -2.002303 +H 6.761918 1.523796 -0.376284 +H 6.536335 0.429214 1.838031 +H 6.342028 -1.136543 1.047620 +H 4.513953 1.319186 0.942247 +H 4.141070 -0.285879 1.579257 +H 9.032079 1.725557 1.087029 +H 8.591570 0.194981 1.840051 +H 11.068007 0.716995 1.767768 +H 10.561212 -0.903658 1.320929 +H 11.291428 -0.708728 -0.823690 +H 12.294160 0.580304 -0.171488 +H 11.053995 1.323495 -2.207815 +H 10.580532 2.259831 -0.792685 +H 9.046839 0.123795 -2.283472 +H 8.540870 1.741522 -1.797254 diff --git a/structures_3d/UXVMQQNJUSDDNG-UHFFFAOYSA-L.pdb b/structures_3d/UXVMQQNJUSDDNG-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..820ef224c9c53d5d9c5ec1bd3071f6b745e8e99d --- /dev/null +++ b/structures_3d/UXVMQQNJUSDDNG-UHFFFAOYSA-L.pdb @@ -0,0 +1,2 @@ +HETATM 1 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +END diff --git a/structures_3d/UXVMQQNJUSDDNG-UHFFFAOYSA-L.sdf b/structures_3d/UXVMQQNJUSDDNG-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ad1f125295418df2091e8624fce1e7ef952be6b2 --- /dev/null +++ b/structures_3d/UXVMQQNJUSDDNG-UHFFFAOYSA-L.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/UXVMQQNJUSDDNG-UHFFFAOYSA-L.xyz b/structures_3d/UXVMQQNJUSDDNG-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7d9d8ad4dd74afbc00f97307dd244ffcee7c6601 --- /dev/null +++ b/structures_3d/UXVMQQNJUSDDNG-UHFFFAOYSA-L.xyz @@ -0,0 +1,3 @@ +1 + +Cl 0.000000 0.000000 0.000000 diff --git a/structures_3d/UYIFTLBWAOGQBI-BZDYCCQFSA-N.pdb b/structures_3d/UYIFTLBWAOGQBI-BZDYCCQFSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4197af7927219dce58e22c0e93ad61d5aa1b4a1a --- /dev/null +++ b/structures_3d/UYIFTLBWAOGQBI-BZDYCCQFSA-N.pdb @@ -0,0 +1,84 @@ +HETATM 1 C1 UNL 1 -4.287 -1.090 -1.502 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.293 0.152 -0.594 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.483 1.292 -1.254 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.972 1.089 -1.166 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.500 0.943 0.292 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.248 -0.192 1.032 1.00 0.00 C +HETATM 7 C7 UNL 1 -3.780 -0.143 0.836 1.00 0.00 C +HETATM 8 C8 UNL 1 -4.429 0.958 1.702 1.00 0.00 C +HETATM 9 C9 UNL 1 -5.679 1.438 0.961 1.00 0.00 C +HETATM 10 C10 UNL 1 -5.747 0.619 -0.325 1.00 0.00 C +HETATM 11 O1 UNL 1 -6.638 -0.478 -0.125 1.00 0.00 O +HETATM 12 C11 UNL 1 -1.657 -1.557 0.647 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.197 -1.648 1.083 1.00 0.00 C +HETATM 14 C13 UNL 1 0.618 -0.444 0.686 1.00 0.00 C +HETATM 15 C14 UNL 1 0.013 0.784 0.349 1.00 0.00 C +HETATM 16 C15 UNL 1 0.828 1.892 0.047 1.00 0.00 C +HETATM 17 C16 UNL 1 2.218 1.788 0.071 1.00 0.00 C +HETATM 18 C17 UNL 1 2.797 0.567 0.390 1.00 0.00 C +HETATM 19 C18 UNL 1 2.017 -0.539 0.717 1.00 0.00 C +HETATM 20 O2 UNL 1 4.186 0.457 0.476 1.00 0.00 O +HETATM 21 C19 UNL 1 4.800 0.276 -0.749 1.00 0.00 C +HETATM 22 O3 UNL 1 4.264 0.199 -1.844 1.00 0.00 O +HETATM 23 C20 UNL 1 6.275 0.177 -0.559 1.00 0.00 C +HETATM 24 C21 UNL 1 6.889 0.290 0.697 1.00 0.00 C +HETATM 25 C22 UNL 1 8.278 0.189 0.812 1.00 0.00 C +HETATM 26 C23 UNL 1 9.061 -0.024 -0.322 1.00 0.00 C +HETATM 27 C24 UNL 1 8.459 -0.137 -1.575 1.00 0.00 C +HETATM 28 C25 UNL 1 7.071 -0.037 -1.694 1.00 0.00 C +HETATM 29 H1 UNL 1 -3.284 -1.362 -1.836 1.00 0.00 H +HETATM 30 H2 UNL 1 -4.882 -0.908 -2.404 1.00 0.00 H +HETATM 31 H3 UNL 1 -4.709 -1.964 -0.996 1.00 0.00 H +HETATM 32 H4 UNL 1 -3.721 2.256 -0.789 1.00 0.00 H +HETATM 33 H5 UNL 1 -3.773 1.392 -2.308 1.00 0.00 H +HETATM 34 H6 UNL 1 -1.485 1.955 -1.634 1.00 0.00 H +HETATM 35 H7 UNL 1 -1.666 0.222 -1.763 1.00 0.00 H +HETATM 36 H8 UNL 1 -1.736 1.880 0.816 1.00 0.00 H +HETATM 37 H9 UNL 1 -2.058 -0.070 2.110 1.00 0.00 H +HETATM 38 H10 UNL 1 -4.199 -1.099 1.180 1.00 0.00 H +HETATM 39 H11 UNL 1 -4.689 0.562 2.690 1.00 0.00 H +HETATM 40 H12 UNL 1 -3.758 1.807 1.870 1.00 0.00 H +HETATM 41 H13 UNL 1 -6.574 1.321 1.581 1.00 0.00 H +HETATM 42 H14 UNL 1 -5.571 2.504 0.729 1.00 0.00 H +HETATM 43 H15 UNL 1 -6.151 1.210 -1.154 1.00 0.00 H +HETATM 44 H16 UNL 1 -6.359 -0.964 0.669 1.00 0.00 H +HETATM 45 H17 UNL 1 -2.220 -2.369 1.121 1.00 0.00 H +HETATM 46 H18 UNL 1 -1.711 -1.721 -0.433 1.00 0.00 H +HETATM 47 H19 UNL 1 0.243 -2.554 0.650 1.00 0.00 H +HETATM 48 H20 UNL 1 -0.149 -1.747 2.175 1.00 0.00 H +HETATM 49 H21 UNL 1 0.377 2.848 -0.211 1.00 0.00 H +HETATM 50 H22 UNL 1 2.835 2.650 -0.163 1.00 0.00 H +HETATM 51 H23 UNL 1 2.499 -1.473 0.994 1.00 0.00 H +HETATM 52 H24 UNL 1 6.303 0.457 1.598 1.00 0.00 H +HETATM 53 H25 UNL 1 8.750 0.278 1.788 1.00 0.00 H +HETATM 54 H26 UNL 1 10.141 -0.101 -0.230 1.00 0.00 H +HETATM 55 H27 UNL 1 9.069 -0.303 -2.460 1.00 0.00 H +HETATM 56 H28 UNL 1 6.613 -0.127 -2.678 1.00 0.00 H +CONECT 1 2 29 30 31 +CONECT 2 3 7 10 +CONECT 3 4 32 33 +CONECT 4 5 34 35 +CONECT 5 6 15 36 +CONECT 6 7 12 37 +CONECT 7 8 38 +CONECT 8 9 39 40 +CONECT 9 10 41 42 +CONECT 10 11 43 +CONECT 11 44 +CONECT 12 13 45 46 +CONECT 13 14 47 48 +CONECT 14 15 15 19 +CONECT 15 16 +CONECT 16 17 17 49 +CONECT 17 18 50 +CONECT 18 19 19 20 +CONECT 19 51 +CONECT 20 21 +CONECT 21 22 22 23 +CONECT 23 24 24 28 +CONECT 24 25 52 +CONECT 25 26 26 53 +CONECT 26 27 54 +CONECT 27 28 28 55 +CONECT 28 56 +END diff --git a/structures_3d/UYIFTLBWAOGQBI-BZDYCCQFSA-N.sdf b/structures_3d/UYIFTLBWAOGQBI-BZDYCCQFSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4e21b9b98dd856c332cb6261378acb163ea2fc4e --- /dev/null +++ b/structures_3d/UYIFTLBWAOGQBI-BZDYCCQFSA-N.sdf @@ -0,0 +1,121 @@ + + RDKit 3D + + 56 60 0 0 0 0 0 0 0 0999 V2000 + -4.2866 -1.0895 -1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2928 0.1522 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4828 1.2915 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9716 1.0894 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5003 0.9433 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2482 -0.1916 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7800 -0.1430 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4295 0.9581 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6788 1.4383 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7472 0.6186 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6376 -0.4777 -0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6566 -1.5567 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1967 -1.6476 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6176 -0.4436 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0127 0.7838 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8279 1.8922 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2176 1.7884 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7971 0.5665 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0174 -0.5394 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1860 0.4568 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8004 0.2756 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2638 0.1992 -1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2754 0.1766 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8886 0.2898 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2778 0.1893 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0605 -0.0236 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4590 -0.1368 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0714 -0.0369 -1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2838 -1.3621 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8818 -0.9080 -2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7095 -1.9644 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7206 2.2563 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7726 1.3920 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4855 1.9548 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6661 0.2222 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7362 1.8800 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0584 -0.0699 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1993 -1.0990 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6886 0.5617 2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7580 1.8069 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5737 1.3208 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5707 2.5041 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1513 1.2096 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3592 -0.9636 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2197 -2.3694 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7109 -1.7205 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2428 -2.5545 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1489 -1.7466 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3773 2.8484 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8349 2.6497 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4989 -1.4732 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3034 0.4569 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7499 0.2777 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1413 -0.1013 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0690 -0.3027 -2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6127 -0.1268 -2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 6 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 7 2 1 0 + 10 2 1 0 + 15 5 1 0 + 19 14 1 0 + 28 23 1 0 + 1 29 1 0 + 1 30 1 0 + 1 31 1 0 + 3 32 1 0 + 3 33 1 0 + 4 34 1 0 + 4 35 1 0 + 5 36 1 0 + 6 37 1 0 + 7 38 1 0 + 8 39 1 0 + 8 40 1 0 + 9 41 1 0 + 9 42 1 0 + 10 43 1 0 + 11 44 1 0 + 12 45 1 0 + 12 46 1 0 + 13 47 1 0 + 13 48 1 0 + 16 49 1 0 + 17 50 1 0 + 19 51 1 0 + 24 52 1 0 + 25 53 1 0 + 26 54 1 0 + 27 55 1 0 + 28 56 1 0 +M END diff --git a/structures_3d/UYIFTLBWAOGQBI-BZDYCCQFSA-N.xyz b/structures_3d/UYIFTLBWAOGQBI-BZDYCCQFSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3e31ea1591b956c22b443349957a95e7e9c422f7 --- /dev/null +++ b/structures_3d/UYIFTLBWAOGQBI-BZDYCCQFSA-N.xyz @@ -0,0 +1,58 @@ +56 + +C -4.286586 -1.089531 -1.501620 +C -4.292841 0.152156 -0.594266 +C -3.482783 1.291523 -1.253870 +C -1.971580 1.089427 -1.166076 +C -1.500342 0.943259 0.291739 +C -2.248183 -0.191554 1.031883 +C -3.779958 -0.143047 0.835701 +C -4.429479 0.958050 1.701896 +C -5.678832 1.438285 0.960760 +C -5.747171 0.618557 -0.325453 +O -6.637574 -0.477731 -0.125367 +C -1.656577 -1.556748 0.646994 +C -0.196654 -1.647573 1.082951 +C 0.617575 -0.443565 0.686006 +C 0.012742 0.783803 0.349339 +C 0.827894 1.892222 0.047302 +C 2.217572 1.788396 0.070865 +C 2.797061 0.566536 0.389884 +C 2.017407 -0.539420 0.717249 +O 4.185972 0.456786 0.475924 +C 4.800397 0.275647 -0.748725 +O 4.263757 0.199217 -1.844113 +C 6.275424 0.176635 -0.559268 +C 6.888637 0.289756 0.697054 +C 8.277782 0.189326 0.811773 +C 9.060516 -0.023630 -0.322498 +C 8.459038 -0.136799 -1.574900 +C 7.071424 -0.036933 -1.694078 +H -3.283775 -1.362065 -1.836055 +H -4.881800 -0.908043 -2.404228 +H -4.709481 -1.964377 -0.996057 +H -3.720609 2.256290 -0.788550 +H -3.772606 1.391985 -2.307646 +H -1.485467 1.954828 -1.634271 +H -1.666076 0.222215 -1.762773 +H -1.736166 1.879951 0.816089 +H -2.058415 -0.069909 2.109527 +H -4.199258 -1.099006 1.180098 +H -4.688634 0.561738 2.690306 +H -3.758001 1.806867 1.869866 +H -6.573745 1.320776 1.580930 +H -5.570718 2.504124 0.729288 +H -6.151317 1.209617 -1.153792 +H -6.359180 -0.963638 0.668694 +H -2.219716 -2.369430 1.120786 +H -1.710901 -1.720528 -0.432647 +H 0.242763 -2.554496 0.650193 +H -0.148950 -1.746580 2.174749 +H 0.377337 2.848358 -0.210653 +H 2.834874 2.649666 -0.163017 +H 2.498895 -1.473234 0.994120 +H 6.303408 0.456900 1.597962 +H 8.749857 0.277705 1.787651 +H 10.141315 -0.101317 -0.230303 +H 9.069046 -0.302723 -2.459737 +H 6.612683 -0.126825 -2.677616 diff --git a/structures_3d/UYKREHOKELZSPB-JTQLQIEISA-N.pdb b/structures_3d/UYKREHOKELZSPB-JTQLQIEISA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..84c872165bb2493b58d2c9f836d575186615dd4a --- /dev/null +++ b/structures_3d/UYKREHOKELZSPB-JTQLQIEISA-N.pdb @@ -0,0 +1,52 @@ +HETATM 1 C1 UNL 1 -3.090 1.178 2.347 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.366 0.722 2.028 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.546 -0.392 1.202 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.399 -1.022 0.703 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.107 -0.585 0.998 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.955 0.535 1.842 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.195 -1.450 0.311 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.958 -2.386 -0.361 1.00 0.00 C +HETATM 9 N1 UNL 1 -3.278 -2.122 -0.113 1.00 0.00 N +HETATM 10 C9 UNL 1 0.304 -1.363 0.316 1.00 0.00 C +HETATM 11 C10 UNL 1 0.854 -0.175 -0.494 1.00 0.00 C +HETATM 12 C11 UNL 1 2.395 -0.137 -0.390 1.00 0.00 C +HETATM 13 O1 UNL 1 3.017 -0.509 0.600 1.00 0.00 O +HETATM 14 N2 UNL 1 3.003 0.422 -1.494 1.00 0.00 N +HETATM 15 C12 UNL 1 4.403 0.797 -1.482 1.00 0.00 C +HETATM 16 C13 UNL 1 4.662 2.179 -0.896 1.00 0.00 C +HETATM 17 O2 UNL 1 5.763 2.676 -0.709 1.00 0.00 O +HETATM 18 O3 UNL 1 3.549 2.899 -0.637 1.00 0.00 O +HETATM 19 N3 UNL 1 0.443 -0.192 -1.930 1.00 0.00 N +HETATM 20 H1 UNL 1 -2.972 2.044 2.993 1.00 0.00 H +HETATM 21 H2 UNL 1 -5.236 1.236 2.429 1.00 0.00 H +HETATM 22 H3 UNL 1 -5.541 -0.749 0.962 1.00 0.00 H +HETATM 23 H4 UNL 1 -0.965 0.900 2.103 1.00 0.00 H +HETATM 24 H5 UNL 1 -1.673 -3.221 -0.989 1.00 0.00 H +HETATM 25 H6 UNL 1 -4.058 -2.657 -0.470 1.00 0.00 H +HETATM 26 H7 UNL 1 0.724 -2.299 -0.077 1.00 0.00 H +HETATM 27 H8 UNL 1 0.644 -1.297 1.357 1.00 0.00 H +HETATM 28 H9 UNL 1 0.496 0.771 -0.068 1.00 0.00 H +HETATM 29 H10 UNL 1 2.362 0.878 -2.140 1.00 0.00 H +HETATM 30 H11 UNL 1 4.973 0.062 -0.907 1.00 0.00 H +HETATM 31 H12 UNL 1 4.739 0.804 -2.523 1.00 0.00 H +HETATM 32 H13 UNL 1 3.896 3.729 -0.247 1.00 0.00 H +HETATM 33 H14 UNL 1 -0.581 -0.174 -1.949 1.00 0.00 H +HETATM 34 H15 UNL 1 0.692 -1.104 -2.316 1.00 0.00 H +CONECT 1 2 2 6 20 +CONECT 2 3 21 +CONECT 3 4 4 22 +CONECT 4 5 9 +CONECT 5 6 6 7 +CONECT 6 23 +CONECT 7 8 8 10 +CONECT 8 9 24 +CONECT 9 25 +CONECT 10 11 26 27 +CONECT 11 12 19 28 +CONECT 12 13 13 14 +CONECT 14 15 29 +CONECT 15 16 30 31 +CONECT 16 17 17 18 +CONECT 18 32 +CONECT 19 33 34 +END diff --git a/structures_3d/UYKREHOKELZSPB-JTQLQIEISA-N.sdf b/structures_3d/UYKREHOKELZSPB-JTQLQIEISA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a43528db3e7c1aaa4421da3dc519c11aa9fd65b8 --- /dev/null +++ b/structures_3d/UYKREHOKELZSPB-JTQLQIEISA-N.sdf @@ -0,0 +1,74 @@ + + RDKit 3D + + 34 35 0 0 0 0 0 0 0 0999 V2000 + -3.0901 1.1780 2.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3659 0.7222 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5455 -0.3917 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3991 -1.0216 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1075 -0.5847 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9547 0.5346 1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1945 -1.4497 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9580 -2.3861 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2782 -2.1223 -0.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3040 -1.3629 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8541 -0.1747 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3951 -0.1368 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0170 -0.5092 0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0027 0.4224 -1.4939 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4032 0.7969 -1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6618 2.1794 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7629 2.6757 -0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5495 2.8991 -0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4432 -0.1917 -1.9296 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9719 2.0439 2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2363 1.2362 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5411 -0.7488 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9655 0.8995 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6731 -3.2209 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0579 -2.6571 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7239 -2.2987 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6435 -1.2970 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4959 0.7705 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3625 0.8785 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9734 0.0617 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7393 0.8039 -2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8960 3.7293 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5805 -0.1735 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6922 -1.1044 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 11 19 1 0 + 6 1 1 0 + 9 4 1 0 + 1 20 1 0 + 2 21 1 0 + 3 22 1 0 + 6 23 1 0 + 8 24 1 0 + 9 25 1 0 + 10 26 1 0 + 10 27 1 0 + 11 28 1 0 + 14 29 1 0 + 15 30 1 0 + 15 31 1 0 + 18 32 1 0 + 19 33 1 0 + 19 34 1 0 +M END diff --git a/structures_3d/UYKREHOKELZSPB-JTQLQIEISA-N.xyz b/structures_3d/UYKREHOKELZSPB-JTQLQIEISA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..323d937510b5956c41e0726a96ca6d1e77b95f75 --- /dev/null +++ b/structures_3d/UYKREHOKELZSPB-JTQLQIEISA-N.xyz @@ -0,0 +1,36 @@ +34 + +C -3.090060 1.178037 2.347216 +C -4.365906 0.722221 2.028398 +C -4.545539 -0.391750 1.202303 +C -3.399133 -1.021563 0.702738 +C -2.107497 -0.584653 0.997692 +C -1.954651 0.534607 1.842118 +C -1.194521 -1.449688 0.310519 +C -1.957960 -2.386067 -0.360794 +N -3.278219 -2.122273 -0.112635 +C 0.303964 -1.362878 0.315903 +C 0.854070 -0.174668 -0.494444 +C 2.395052 -0.136830 -0.389739 +O 3.017012 -0.509185 0.600166 +N 3.002689 0.422416 -1.493904 +C 4.403168 0.796859 -1.481704 +C 4.661764 2.179419 -0.896359 +O 5.762916 2.675667 -0.708648 +O 3.549471 2.899109 -0.636603 +N 0.443170 -0.191724 -1.929552 +H -2.971879 2.043866 2.993300 +H -5.236312 1.236241 2.429486 +H -5.541120 -0.748772 0.961683 +H -0.965469 0.899506 2.102597 +H -1.673140 -3.220929 -0.988551 +H -4.057943 -2.657133 -0.470339 +H 0.723857 -2.298748 -0.077203 +H 0.643547 -1.297038 1.357221 +H 0.495886 0.770519 -0.068221 +H 2.362485 0.878473 -2.140086 +H 4.973389 0.061686 -0.907183 +H 4.739310 0.803949 -2.523036 +H 3.895976 3.729310 -0.246680 +H -0.580531 -0.173539 -1.949421 +H 0.692156 -1.104446 -2.316237 diff --git a/structures_3d/UYPYRKYUKCHHIB-UHFFFAOYSA-N.pdb b/structures_3d/UYPYRKYUKCHHIB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..29118a9aa46404da85fb80d4637116448d356bea --- /dev/null +++ b/structures_3d/UYPYRKYUKCHHIB-UHFFFAOYSA-N.pdb @@ -0,0 +1,20 @@ +HETATM 1 O1 UNL 1 -0.585 -0.075 -1.664 1.00 0.00 O1- +HETATM 2 N1 UNL 1 -0.131 -0.017 -0.371 1.00 0.00 N1+ +HETATM 3 C1 UNL 1 0.596 1.280 -0.159 1.00 0.00 C +HETATM 4 C2 UNL 1 -1.299 -0.101 0.569 1.00 0.00 C +HETATM 5 C3 UNL 1 0.803 -1.166 -0.122 1.00 0.00 C +HETATM 6 H1 UNL 1 -0.109 2.091 -0.361 1.00 0.00 H +HETATM 7 H2 UNL 1 1.429 1.311 -0.867 1.00 0.00 H +HETATM 8 H3 UNL 1 0.950 1.308 0.874 1.00 0.00 H +HETATM 9 H4 UNL 1 -0.917 -0.053 1.592 1.00 0.00 H +HETATM 10 H5 UNL 1 -1.960 0.742 0.350 1.00 0.00 H +HETATM 11 H6 UNL 1 -1.809 -1.049 0.377 1.00 0.00 H +HETATM 12 H7 UNL 1 0.244 -2.089 -0.298 1.00 0.00 H +HETATM 13 H8 UNL 1 1.154 -1.103 0.911 1.00 0.00 H +HETATM 14 H9 UNL 1 1.631 -1.078 -0.831 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 4 5 +CONECT 3 6 7 8 +CONECT 4 9 10 11 +CONECT 5 12 13 14 +END diff --git a/structures_3d/UYPYRKYUKCHHIB-UHFFFAOYSA-N.sdf b/structures_3d/UYPYRKYUKCHHIB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..618618efacef856b0f8a8e53f35790d4488c2952 --- /dev/null +++ b/structures_3d/UYPYRKYUKCHHIB-UHFFFAOYSA-N.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 13 0 0 0 0 0 0 0 0999 V2000 + -0.5848 -0.0748 -1.6636 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1305 -0.0167 -0.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5964 1.2804 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2987 -0.1011 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8033 -1.1663 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1091 2.0909 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4292 1.3113 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9503 1.3081 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9172 -0.0533 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9601 0.7415 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8087 -1.0491 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2444 -2.0895 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1542 -1.1030 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6313 -1.0784 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 3 6 1 0 + 3 7 1 0 + 3 8 1 0 + 4 9 1 0 + 4 10 1 0 + 4 11 1 0 + 5 12 1 0 + 5 13 1 0 + 5 14 1 0 +M CHG 2 1 -1 2 1 +M END diff --git a/structures_3d/UYPYRKYUKCHHIB-UHFFFAOYSA-N.xyz b/structures_3d/UYPYRKYUKCHHIB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a67f7d39bec3ffed4221410213f2deb097fb72be --- /dev/null +++ b/structures_3d/UYPYRKYUKCHHIB-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +O -0.584834 -0.074793 -1.663568 +N -0.130526 -0.016693 -0.371281 +C 0.596412 1.280375 -0.159394 +C -1.298672 -0.101149 0.568942 +C 0.803303 -1.166304 -0.122128 +H -0.109127 2.090877 -0.361381 +H 1.429246 1.311323 -0.867157 +H 0.950294 1.308106 0.874239 +H -0.917209 -0.053301 1.591974 +H -1.960087 0.741518 0.349987 +H -1.808661 -1.049132 0.377275 +H 0.244366 -2.089482 -0.297713 +H 1.154175 -1.102962 0.910962 +H 1.631321 -1.078382 -0.830757 diff --git a/structures_3d/UYWWOKGGTLMGIY-UHFFFAOYSA-N.pdb b/structures_3d/UYWWOKGGTLMGIY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c1394a87a056aded2001e019b42b11ef782472ac --- /dev/null +++ b/structures_3d/UYWWOKGGTLMGIY-UHFFFAOYSA-N.pdb @@ -0,0 +1,61 @@ +HETATM 1 C1 UNL 1 4.684 2.683 0.400 1.00 0.00 C +HETATM 2 N1 UNL 1 4.401 1.256 0.302 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 3.556 0.708 -0.585 1.00 0.00 C +HETATM 4 N2 UNL 1 3.561 -0.619 -0.386 1.00 0.00 N +HETATM 5 C3 UNL 1 4.449 -0.926 0.636 1.00 0.00 C +HETATM 6 C4 UNL 1 4.969 0.258 1.076 1.00 0.00 C +HETATM 7 C5 UNL 1 2.826 -1.583 -1.206 1.00 0.00 C +HETATM 8 C6 UNL 1 1.337 -1.490 -0.957 1.00 0.00 C +HETATM 9 C7 UNL 1 0.804 -1.395 0.337 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.580 -1.445 0.550 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.467 -1.605 -0.524 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.938 -1.677 -1.820 1.00 0.00 C +HETATM 13 C11 UNL 1 0.445 -1.623 -2.032 1.00 0.00 C +HETATM 14 C12 UNL 1 -2.949 -1.779 -0.289 1.00 0.00 C +HETATM 15 N3 UNL 1 -3.520 -0.546 0.253 1.00 0.00 N +HETATM 16 C13 UNL 1 -4.016 -0.369 1.536 1.00 0.00 C +HETATM 17 C14 UNL 1 -4.528 0.897 1.591 1.00 0.00 C +HETATM 18 N4 UNL 1 -4.337 1.458 0.339 1.00 0.00 N1+ +HETATM 19 C15 UNL 1 -3.735 0.568 -0.464 1.00 0.00 C +HETATM 20 C16 UNL 1 -4.770 2.790 -0.072 1.00 0.00 C +HETATM 21 H1 UNL 1 4.813 3.093 -0.605 1.00 0.00 H +HETATM 22 H2 UNL 1 3.842 3.174 0.895 1.00 0.00 H +HETATM 23 H3 UNL 1 5.598 2.848 0.977 1.00 0.00 H +HETATM 24 H4 UNL 1 2.980 1.242 -1.332 1.00 0.00 H +HETATM 25 H5 UNL 1 4.601 -1.954 0.917 1.00 0.00 H +HETATM 26 H6 UNL 1 5.684 0.521 1.838 1.00 0.00 H +HETATM 27 H7 UNL 1 3.064 -1.364 -2.254 1.00 0.00 H +HETATM 28 H8 UNL 1 3.171 -2.598 -0.983 1.00 0.00 H +HETATM 29 H9 UNL 1 1.461 -1.320 1.202 1.00 0.00 H +HETATM 30 H10 UNL 1 -0.954 -1.401 1.572 1.00 0.00 H +HETATM 31 H11 UNL 1 -1.590 -1.824 -2.681 1.00 0.00 H +HETATM 32 H12 UNL 1 0.817 -1.730 -3.052 1.00 0.00 H +HETATM 33 H13 UNL 1 -3.478 -2.014 -1.220 1.00 0.00 H +HETATM 34 H14 UNL 1 -3.122 -2.608 0.406 1.00 0.00 H +HETATM 35 H15 UNL 1 -3.950 -1.174 2.247 1.00 0.00 H +HETATM 36 H16 UNL 1 -5.018 1.472 2.358 1.00 0.00 H +HETATM 37 H17 UNL 1 -3.480 0.719 -1.506 1.00 0.00 H +HETATM 38 H18 UNL 1 -5.819 2.741 -0.371 1.00 0.00 H +HETATM 39 H19 UNL 1 -4.651 3.488 0.761 1.00 0.00 H +HETATM 40 H20 UNL 1 -4.160 3.128 -0.914 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 3 6 +CONECT 3 4 24 +CONECT 4 5 7 +CONECT 5 6 6 25 +CONECT 6 26 +CONECT 7 8 27 28 +CONECT 8 9 13 13 +CONECT 9 10 10 29 +CONECT 10 11 30 +CONECT 11 12 12 14 +CONECT 12 13 31 +CONECT 13 32 +CONECT 14 15 33 34 +CONECT 15 16 19 +CONECT 16 17 17 35 +CONECT 17 18 36 +CONECT 18 19 19 20 +CONECT 19 37 +CONECT 20 38 39 40 +END diff --git a/structures_3d/UYWWOKGGTLMGIY-UHFFFAOYSA-N.sdf b/structures_3d/UYWWOKGGTLMGIY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cea89f4b2e9b10cdc692f05804faf565b3a8bad0 --- /dev/null +++ b/structures_3d/UYWWOKGGTLMGIY-UHFFFAOYSA-N.sdf @@ -0,0 +1,88 @@ + + RDKit 3D + + 40 42 0 0 0 0 0 0 0 0999 V2000 + 4.6837 2.6833 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4007 1.2556 0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5563 0.7079 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5609 -0.6190 -0.3861 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4490 -0.9258 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9693 0.2581 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8259 -1.5829 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3371 -1.4898 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8043 -1.3950 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5798 -1.4446 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4673 -1.6045 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9382 -1.6767 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4449 -1.6228 -2.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9488 -1.7786 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5197 -0.5463 0.2526 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0159 -0.3686 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5283 0.8969 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3367 1.4585 0.3393 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7355 0.5680 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 2.7897 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8130 3.0928 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8418 3.1740 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5978 2.8479 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9801 1.2418 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6006 -1.9543 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6842 0.5211 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0640 -1.3644 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1715 -2.5983 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4612 -1.3203 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9542 -1.4014 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5900 -1.8243 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8169 -1.7303 -3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4775 -2.0137 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1225 -2.6081 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9501 -1.1745 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0181 1.4721 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4802 0.7187 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8194 2.7414 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6510 3.4880 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1604 3.1283 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 11 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 6 2 1 0 + 13 8 2 0 + 19 15 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 3 24 1 0 + 5 25 1 0 + 6 26 1 0 + 7 27 1 0 + 7 28 1 0 + 9 29 1 0 + 10 30 1 0 + 12 31 1 0 + 13 32 1 0 + 14 33 1 0 + 14 34 1 0 + 16 35 1 0 + 17 36 1 0 + 19 37 1 0 + 20 38 1 0 + 20 39 1 0 + 20 40 1 0 +M CHG 2 2 1 18 1 +M END diff --git a/structures_3d/UYWWOKGGTLMGIY-UHFFFAOYSA-N.xyz b/structures_3d/UYWWOKGGTLMGIY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..793fff75f57d7f08693a4572f8a1b3b69dfbc8ee --- /dev/null +++ b/structures_3d/UYWWOKGGTLMGIY-UHFFFAOYSA-N.xyz @@ -0,0 +1,42 @@ +40 + +C 4.683741 2.683257 0.400056 +N 4.400692 1.255564 0.301654 +C 3.556297 0.707918 -0.585081 +N 3.560876 -0.618960 -0.386101 +C 4.448983 -0.925776 0.635541 +C 4.969324 0.258084 1.076384 +C 2.825891 -1.582872 -1.206086 +C 1.337077 -1.489802 -0.956987 +C 0.804331 -1.395016 0.336607 +C -0.579754 -1.444577 0.549564 +C -1.467265 -1.604502 -0.524428 +C -0.938247 -1.676703 -1.820056 +C 0.444866 -1.622800 -2.032404 +C -2.948767 -1.778634 -0.288957 +N -3.519673 -0.546298 0.252574 +C -4.015925 -0.368607 1.536082 +C -4.528270 0.896947 1.590705 +N -4.336669 1.458475 0.339302 +C -3.735450 0.567986 -0.463526 +C -4.769567 2.789703 -0.071576 +H 4.812973 3.092769 -0.605414 +H 3.841786 3.174018 0.895259 +H 5.597774 2.847897 0.976558 +H 2.980073 1.241845 -1.332297 +H 4.600604 -1.954345 0.916506 +H 5.684203 0.521062 1.838011 +H 3.064000 -1.364412 -2.253797 +H 3.171458 -2.598303 -0.982608 +H 1.461190 -1.320263 1.201779 +H -0.954221 -1.401362 1.571604 +H -1.590047 -1.824252 -2.681033 +H 0.816890 -1.730305 -3.052066 +H -3.477507 -2.013668 -1.219979 +H -3.122496 -2.608118 0.405856 +H -3.950127 -1.174490 2.247353 +H -5.018051 1.472146 2.358286 +H -3.480167 0.718687 -1.506390 +H -5.819382 2.741359 -0.371357 +H -4.651024 3.488014 0.761116 +H -4.160421 3.128334 -0.913949 diff --git a/structures_3d/VBLZTUCAWYJIMG-UHFFFAOYSA-M.pdb b/structures_3d/VBLZTUCAWYJIMG-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..74c229465dcd573e9ba8dcf0ee7e083697fbc65b --- /dev/null +++ b/structures_3d/VBLZTUCAWYJIMG-UHFFFAOYSA-M.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 3.384 0.914 -1.239 1.00 0.00 C +HETATM 2 N1 UNL 1 2.543 0.540 -0.109 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 1.421 -0.190 -0.199 1.00 0.00 C +HETATM 4 N2 UNL 1 0.917 -0.313 1.040 1.00 0.00 N +HETATM 5 C3 UNL 1 1.738 0.348 1.938 1.00 0.00 C +HETATM 6 C4 UNL 1 2.762 0.889 1.213 1.00 0.00 C +HETATM 7 C5 UNL 1 -0.305 -1.052 1.371 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.410 -0.638 0.435 1.00 0.00 C +HETATM 9 C7 UNL 1 -1.880 0.685 0.429 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.892 1.072 -0.450 1.00 0.00 C +HETATM 11 C9 UNL 1 -3.448 0.143 -1.327 1.00 0.00 C +HETATM 12 C10 UNL 1 -2.995 -1.174 -1.325 1.00 0.00 C +HETATM 13 C11 UNL 1 -1.982 -1.566 -0.448 1.00 0.00 C +HETATM 14 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 15 H1 UNL 1 3.021 0.429 -2.149 1.00 0.00 H +HETATM 16 H2 UNL 1 3.348 1.999 -1.365 1.00 0.00 H +HETATM 17 H3 UNL 1 4.411 0.594 -1.043 1.00 0.00 H +HETATM 18 H4 UNL 1 0.999 -0.601 -1.110 1.00 0.00 H +HETATM 19 H5 UNL 1 1.486 0.349 2.985 1.00 0.00 H +HETATM 20 H6 UNL 1 3.625 1.481 1.465 1.00 0.00 H +HETATM 21 H7 UNL 1 -0.080 -2.121 1.286 1.00 0.00 H +HETATM 22 H8 UNL 1 -0.597 -0.847 2.407 1.00 0.00 H +HETATM 23 H9 UNL 1 -1.464 1.425 1.110 1.00 0.00 H +HETATM 24 H10 UNL 1 -3.258 2.097 -0.447 1.00 0.00 H +HETATM 25 H11 UNL 1 -4.243 0.444 -2.005 1.00 0.00 H +HETATM 26 H12 UNL 1 -3.442 -1.899 -2.004 1.00 0.00 H +HETATM 27 H13 UNL 1 -1.656 -2.605 -0.461 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 3 6 +CONECT 3 4 18 +CONECT 4 5 7 +CONECT 5 6 6 19 +CONECT 6 20 +CONECT 7 8 21 22 +CONECT 8 9 9 13 +CONECT 9 10 23 +CONECT 10 11 11 24 +CONECT 11 12 25 +CONECT 12 13 13 26 +CONECT 13 27 +END diff --git a/structures_3d/VBLZTUCAWYJIMG-UHFFFAOYSA-M.sdf b/structures_3d/VBLZTUCAWYJIMG-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9e678ef7c1ba85433603de12a7435d1126cdd7c0 --- /dev/null +++ b/structures_3d/VBLZTUCAWYJIMG-UHFFFAOYSA-M.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 27 27 0 0 0 0 0 0 0 0999 V2000 + 3.3839 0.9136 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5435 0.5401 -0.1085 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4209 -0.1896 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9166 -0.3131 1.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7383 0.3478 1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7620 0.8891 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3055 -1.0521 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4103 -0.6380 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8800 0.6852 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8925 1.0724 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4477 0.1434 -1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9951 -1.1742 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9822 -1.5659 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0208 0.4288 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3480 1.9994 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4114 0.5937 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9986 -0.6005 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4855 0.3494 2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6249 1.4814 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0801 -2.1210 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5971 -0.8472 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4644 1.4255 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2577 2.0975 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2434 0.4443 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4420 -1.8985 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6564 -2.6047 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 6 2 1 0 + 13 8 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 3 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 9 23 1 0 + 10 24 1 0 + 11 25 1 0 + 12 26 1 0 + 13 27 1 0 +M CHG 2 2 1 14 -1 +M END diff --git a/structures_3d/VBLZTUCAWYJIMG-UHFFFAOYSA-M.xyz b/structures_3d/VBLZTUCAWYJIMG-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c3ade3a434fb63522476fbd3b374e14c7805eef8 --- /dev/null +++ b/structures_3d/VBLZTUCAWYJIMG-UHFFFAOYSA-M.xyz @@ -0,0 +1,29 @@ +27 + +C 3.383905 0.913587 -1.238634 +N 2.543494 0.540112 -0.108531 +C 1.420875 -0.189589 -0.198882 +N 0.916625 -0.313140 1.039578 +C 1.738305 0.347777 1.938301 +C 2.762009 0.889135 1.213109 +C -0.305490 -1.052129 1.371422 +C -1.410350 -0.638026 0.435419 +C -1.880024 0.685241 0.428789 +C -2.892486 1.072442 -0.449669 +C -3.447725 0.143436 -1.326698 +C -2.995073 -1.174245 -1.325308 +C -1.982181 -1.565884 -0.448471 +Br 0.000000 0.000000 0.000000 +H 3.020782 0.428798 -2.149483 +H 3.348012 1.999435 -1.364620 +H 4.411365 0.593654 -1.042948 +H 0.998554 -0.600546 -1.109542 +H 1.485526 0.349384 2.984813 +H 3.624906 1.481413 1.465254 +H -0.080066 -2.120998 1.286225 +H -0.597055 -0.847157 2.407410 +H -1.464385 1.425462 1.110004 +H -3.257689 2.097490 -0.446787 +H -4.243410 0.444250 -2.005461 +H -3.442034 -1.898509 -2.003833 +H -1.656390 -2.604712 -0.461456 diff --git a/structures_3d/VBQDSLGFSUGBBE-UHFFFAOYSA-N.pdb b/structures_3d/VBQDSLGFSUGBBE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..17b4e15311283ae4ab8bad38bbee260ad979fe13 --- /dev/null +++ b/structures_3d/VBQDSLGFSUGBBE-UHFFFAOYSA-N.pdb @@ -0,0 +1,51 @@ +HETATM 1 C1 UNL 1 -0.988 1.735 -1.085 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.603 0.702 -0.153 1.00 0.00 C +HETATM 3 N1 UNL 1 -0.837 -0.637 -0.032 1.00 0.00 N1+ +HETATM 4 C3 UNL 1 -0.179 -1.081 -1.362 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.175 -1.411 -2.465 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.840 -1.754 0.402 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.470 -1.536 1.771 1.00 0.00 C +HETATM 8 C7 UNL 1 0.270 -0.553 1.073 1.00 0.00 C +HETATM 9 C8 UNL 1 1.460 0.344 0.844 1.00 0.00 C +HETATM 10 C9 UNL 1 2.589 -0.115 0.147 1.00 0.00 C +HETATM 11 C10 UNL 1 3.692 0.719 -0.048 1.00 0.00 C +HETATM 12 C11 UNL 1 3.688 2.014 0.464 1.00 0.00 C +HETATM 13 C12 UNL 1 2.586 2.475 1.178 1.00 0.00 C +HETATM 14 C13 UNL 1 1.481 1.645 1.374 1.00 0.00 C +HETATM 15 H1 UNL 1 -1.069 1.439 -2.134 1.00 0.00 H +HETATM 16 H2 UNL 1 0.060 1.943 -0.875 1.00 0.00 H +HETATM 17 H3 UNL 1 -1.534 2.680 -0.985 1.00 0.00 H +HETATM 18 H4 UNL 1 -1.697 1.113 0.858 1.00 0.00 H +HETATM 19 H5 UNL 1 -2.611 0.465 -0.514 1.00 0.00 H +HETATM 20 H6 UNL 1 0.425 -1.969 -1.140 1.00 0.00 H +HETATM 21 H7 UNL 1 0.493 -0.284 -1.691 1.00 0.00 H +HETATM 22 H8 UNL 1 -0.641 -1.532 -3.414 1.00 0.00 H +HETATM 23 H9 UNL 1 -1.929 -0.633 -2.605 1.00 0.00 H +HETATM 24 H10 UNL 1 -1.689 -2.359 -2.273 1.00 0.00 H +HETATM 25 H11 UNL 1 -1.294 -2.704 0.379 1.00 0.00 H +HETATM 26 H12 UNL 1 -2.635 -1.785 -0.350 1.00 0.00 H +HETATM 27 H13 UNL 1 -1.744 -1.651 2.580 1.00 0.00 H +HETATM 28 H14 UNL 1 -3.245 -2.293 1.936 1.00 0.00 H +HETATM 29 H15 UNL 1 -2.948 -0.558 1.860 1.00 0.00 H +HETATM 30 H16 UNL 1 -0.227 -0.235 1.996 1.00 0.00 H +HETATM 31 H17 UNL 1 0.620 -1.581 1.237 1.00 0.00 H +HETATM 32 H18 UNL 1 2.638 -1.130 -0.242 1.00 0.00 H +HETATM 33 H19 UNL 1 4.565 0.356 -0.588 1.00 0.00 H +HETATM 34 H20 UNL 1 4.551 2.660 0.317 1.00 0.00 H +HETATM 35 H21 UNL 1 2.594 3.483 1.591 1.00 0.00 H +HETATM 36 H22 UNL 1 0.642 2.031 1.950 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 18 19 +CONECT 3 4 6 8 +CONECT 4 5 20 21 +CONECT 5 22 23 24 +CONECT 6 7 25 26 +CONECT 7 27 28 29 +CONECT 8 9 30 31 +CONECT 9 10 10 14 +CONECT 10 11 32 +CONECT 11 12 12 33 +CONECT 12 13 34 +CONECT 13 14 14 35 +CONECT 14 36 +END diff --git a/structures_3d/VBQDSLGFSUGBBE-UHFFFAOYSA-N.sdf b/structures_3d/VBQDSLGFSUGBBE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4aa83ff9f15c7c084075659741f71ca2737b3289 --- /dev/null +++ b/structures_3d/VBQDSLGFSUGBBE-UHFFFAOYSA-N.sdf @@ -0,0 +1,78 @@ + + RDKit 3D + + 36 36 0 0 0 0 0 0 0 0999 V2000 + -0.9878 1.7350 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6030 0.7015 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8372 -0.6369 -0.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1785 -1.0813 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1755 -1.4113 -2.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8402 -1.7540 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4698 -1.5363 1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2702 -0.5534 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4602 0.3435 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5894 -0.1150 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6923 0.7185 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6879 2.0136 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5861 2.4753 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4811 1.6449 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0692 1.4387 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0601 1.9433 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5335 2.6798 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6972 1.1129 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6105 0.4654 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4248 -1.9692 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4928 -0.2840 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6415 -1.5316 -3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9294 -0.6331 -2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6885 -2.3585 -2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2941 -2.7040 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6354 -1.7851 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7440 -1.6509 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2446 -2.2932 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9480 -0.5575 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2269 -0.2353 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6200 -1.5810 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6379 -1.1301 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5649 0.3563 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5512 2.6597 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5944 3.4826 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6418 2.0308 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 3 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 9 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 2 18 1 0 + 2 19 1 0 + 4 20 1 0 + 4 21 1 0 + 5 22 1 0 + 5 23 1 0 + 5 24 1 0 + 6 25 1 0 + 6 26 1 0 + 7 27 1 0 + 7 28 1 0 + 7 29 1 0 + 8 30 1 0 + 8 31 1 0 + 10 32 1 0 + 11 33 1 0 + 12 34 1 0 + 13 35 1 0 + 14 36 1 0 +M CHG 1 3 1 +M END diff --git a/structures_3d/VBQDSLGFSUGBBE-UHFFFAOYSA-N.xyz b/structures_3d/VBQDSLGFSUGBBE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..91318b952cd9b8cf7067ec23f7933427fd903aa8 --- /dev/null +++ b/structures_3d/VBQDSLGFSUGBBE-UHFFFAOYSA-N.xyz @@ -0,0 +1,38 @@ +36 + +C -0.987793 1.734959 -1.084974 +C -1.603029 0.701550 -0.152926 +N -0.837195 -0.636915 -0.031537 +C -0.178550 -1.081282 -1.361969 +C -1.175491 -1.411324 -2.465129 +C -1.840181 -1.753999 0.401503 +C -2.469836 -1.536311 1.770612 +C 0.270199 -0.553423 1.072549 +C 1.460179 0.343519 0.844204 +C 2.589374 -0.115015 0.146720 +C 3.692289 0.718517 -0.047575 +C 3.687897 2.013604 0.463665 +C 2.586073 2.475286 1.178472 +C 1.481149 1.644903 1.373961 +H -1.069249 1.438716 -2.134305 +H 0.060127 1.943264 -0.875276 +H -1.533518 2.679756 -0.985284 +H -1.697203 1.112949 0.857713 +H -2.610547 0.465396 -0.514003 +H 0.424797 -1.969223 -1.139622 +H 0.492778 -0.284015 -1.690950 +H -0.641498 -1.531639 -3.413889 +H -1.929413 -0.633103 -2.604785 +H -1.688522 -2.358528 -2.272610 +H -1.294115 -2.704031 0.379228 +H -2.635409 -1.785061 -0.349961 +H -1.743999 -1.650880 2.580259 +H -3.244576 -2.293187 1.935752 +H -2.948003 -0.557507 1.859733 +H -0.226924 -0.235291 1.995533 +H 0.620024 -1.581006 1.237281 +H 2.637906 -1.130109 -0.241731 +H 4.564882 0.356338 -0.587918 +H 4.551185 2.659735 0.317161 +H 2.594416 3.482553 1.590532 +H 0.641777 2.030807 1.949565 diff --git a/structures_3d/VBSAWSXLSDGKJX-UHFFFAOYSA-N.pdb b/structures_3d/VBSAWSXLSDGKJX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..04e591ac19be168d091cb3083fa75982dbf431e7 --- /dev/null +++ b/structures_3d/VBSAWSXLSDGKJX-UHFFFAOYSA-N.pdb @@ -0,0 +1,91 @@ +HETATM 1 O1 UNL 1 1.778 -0.830 1.035 1.00 0.00 O +HETATM 2 C1 UNL 1 1.095 0.171 1.246 1.00 0.00 C +HETATM 3 N1 UNL 1 -0.261 0.218 1.034 1.00 0.00 N +HETATM 4 C2 UNL 1 -0.930 -0.812 0.226 1.00 0.00 C +HETATM 5 C3 UNL 1 -1.995 -0.031 -0.564 1.00 0.00 C +HETATM 6 O2 UNL 1 -3.207 -0.154 -0.423 1.00 0.00 O +HETATM 7 N2 UNL 1 -1.428 0.953 -1.376 1.00 0.00 N +HETATM 8 C4 UNL 1 -2.238 2.106 -1.709 1.00 0.00 C +HETATM 9 C5 UNL 1 -2.357 2.986 -0.454 1.00 0.00 C +HETATM 10 O3 UNL 1 -1.718 2.776 0.577 1.00 0.00 O +HETATM 11 N3 UNL 1 -3.264 4.012 -0.576 1.00 0.00 N +HETATM 12 C6 UNL 1 -3.514 4.947 0.515 1.00 0.00 C +HETATM 13 C7 UNL 1 -4.642 4.539 1.474 1.00 0.00 C +HETATM 14 O4 UNL 1 -5.123 5.323 2.292 1.00 0.00 O +HETATM 15 N4 UNL 1 -5.067 3.240 1.424 1.00 0.00 N +HETATM 16 C8 UNL 1 -1.510 -1.925 1.098 1.00 0.00 C +HETATM 17 C9 UNL 1 -1.818 -3.163 0.310 1.00 0.00 C +HETATM 18 C10 UNL 1 -3.069 -3.589 -0.092 1.00 0.00 C +HETATM 19 N5 UNL 1 -2.923 -4.759 -0.786 1.00 0.00 N +HETATM 20 C11 UNL 1 -1.594 -5.102 -0.867 1.00 0.00 C +HETATM 21 C12 UNL 1 -0.874 -4.121 -0.184 1.00 0.00 C +HETATM 22 C13 UNL 1 0.529 -4.238 -0.124 1.00 0.00 C +HETATM 23 C14 UNL 1 1.159 -5.330 -0.736 1.00 0.00 C +HETATM 24 C15 UNL 1 0.412 -6.294 -1.407 1.00 0.00 C +HETATM 25 C16 UNL 1 -0.982 -6.197 -1.490 1.00 0.00 C +HETATM 26 C17 UNL 1 1.701 1.502 1.694 1.00 0.00 C +HETATM 27 N6 UNL 1 2.882 1.730 0.884 1.00 0.00 N +HETATM 28 C18 UNL 1 2.756 2.061 -0.447 1.00 0.00 C +HETATM 29 O5 UNL 1 1.681 2.389 -0.952 1.00 0.00 O +HETATM 30 C19 UNL 1 4.072 2.067 -1.239 1.00 0.00 C +HETATM 31 N7 UNL 1 5.024 1.058 -0.783 1.00 0.00 N +HETATM 32 C20 UNL 1 6.043 1.355 0.092 1.00 0.00 C +HETATM 33 O6 UNL 1 6.211 2.471 0.574 1.00 0.00 O +HETATM 34 C21 UNL 1 6.900 0.175 0.467 1.00 0.00 C +HETATM 35 H1 UNL 1 -0.737 1.120 1.126 1.00 0.00 H +HETATM 36 H2 UNL 1 -0.209 -1.215 -0.495 1.00 0.00 H +HETATM 37 H3 UNL 1 -0.441 1.152 -1.206 1.00 0.00 H +HETATM 38 H4 UNL 1 -3.233 1.789 -2.046 1.00 0.00 H +HETATM 39 H5 UNL 1 -1.727 2.669 -2.496 1.00 0.00 H +HETATM 40 H6 UNL 1 -3.930 3.994 -1.338 1.00 0.00 H +HETATM 41 H7 UNL 1 -3.794 5.897 0.052 1.00 0.00 H +HETATM 42 H8 UNL 1 -2.597 5.091 1.101 1.00 0.00 H +HETATM 43 H9 UNL 1 -5.691 2.965 2.177 1.00 0.00 H +HETATM 44 H10 UNL 1 -4.432 2.528 1.091 1.00 0.00 H +HETATM 45 H11 UNL 1 -2.408 -1.578 1.625 1.00 0.00 H +HETATM 46 H12 UNL 1 -0.793 -2.194 1.888 1.00 0.00 H +HETATM 47 H13 UNL 1 -4.049 -3.151 0.054 1.00 0.00 H +HETATM 48 H14 UNL 1 -3.677 -5.292 -1.193 1.00 0.00 H +HETATM 49 H15 UNL 1 1.122 -3.487 0.392 1.00 0.00 H +HETATM 50 H16 UNL 1 2.242 -5.423 -0.686 1.00 0.00 H +HETATM 51 H17 UNL 1 0.917 -7.137 -1.877 1.00 0.00 H +HETATM 52 H18 UNL 1 -1.560 -6.948 -2.018 1.00 0.00 H +HETATM 53 H19 UNL 1 1.999 1.432 2.745 1.00 0.00 H +HETATM 54 H20 UNL 1 1.000 2.332 1.557 1.00 0.00 H +HETATM 55 H21 UNL 1 3.739 1.269 1.162 1.00 0.00 H +HETATM 56 H22 UNL 1 4.511 3.066 -1.175 1.00 0.00 H +HETATM 57 H23 UNL 1 3.844 1.835 -2.285 1.00 0.00 H +HETATM 58 H24 UNL 1 4.826 0.095 -1.010 1.00 0.00 H +HETATM 59 H25 UNL 1 6.855 -0.612 -0.293 1.00 0.00 H +HETATM 60 H26 UNL 1 7.941 0.503 0.563 1.00 0.00 H +HETATM 61 H27 UNL 1 6.553 -0.230 1.425 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 26 +CONECT 3 4 35 +CONECT 4 5 16 36 +CONECT 5 6 6 7 +CONECT 7 8 37 +CONECT 8 9 38 39 +CONECT 9 10 10 11 +CONECT 11 12 40 +CONECT 12 13 41 42 +CONECT 13 14 14 15 +CONECT 15 43 44 +CONECT 16 17 45 46 +CONECT 17 18 18 21 +CONECT 18 19 47 +CONECT 19 20 48 +CONECT 20 21 25 25 +CONECT 21 22 22 +CONECT 22 23 49 +CONECT 23 24 24 50 +CONECT 24 25 51 +CONECT 25 52 +CONECT 26 27 53 54 +CONECT 27 28 55 +CONECT 28 29 29 30 +CONECT 30 31 56 57 +CONECT 31 32 58 +CONECT 32 33 33 34 +CONECT 34 59 60 61 +END diff --git a/structures_3d/VBSAWSXLSDGKJX-UHFFFAOYSA-N.sdf b/structures_3d/VBSAWSXLSDGKJX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..82d350d6abbaf50855bb7d20562023249b06698a --- /dev/null +++ b/structures_3d/VBSAWSXLSDGKJX-UHFFFAOYSA-N.sdf @@ -0,0 +1,128 @@ + + RDKit 3D + + 61 62 0 0 0 0 0 0 0 0999 V2000 + 1.7779 -0.8303 1.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0953 0.1711 1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2614 0.2181 1.0335 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9302 -0.8117 0.2264 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9946 -0.0315 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2072 -0.1537 -0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4277 0.9532 -1.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2381 2.1060 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3568 2.9862 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7176 2.7765 0.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2637 4.0119 -0.5757 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5139 4.9468 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6423 4.5392 1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1229 5.3230 2.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0673 3.2396 1.4242 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5098 -1.9255 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8184 -3.1631 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0693 -3.5890 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9225 -4.7594 -0.7864 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5941 -5.1020 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8745 -4.1208 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5288 -4.2376 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1586 -5.3298 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4115 -6.2943 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9816 -6.1965 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7009 1.5024 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8824 1.7299 0.8844 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7562 2.0608 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6810 2.3890 -0.9519 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0724 2.0669 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0237 1.0577 -0.7828 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0426 1.3549 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2112 2.4709 0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9003 0.1746 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7370 1.1200 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2086 -1.2154 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4408 1.1519 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2327 1.7892 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7267 2.6688 -2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9300 3.9940 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7942 5.8975 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5970 5.0905 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6907 2.9649 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4320 2.5275 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4081 -1.5779 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7928 -2.1936 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0494 -3.1514 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6768 -5.2922 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1220 -3.4873 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2417 -5.4234 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9168 -7.1373 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5602 -6.9484 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9994 1.4323 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0003 2.3320 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7386 1.2685 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5115 3.0660 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8440 1.8349 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8257 0.0950 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8548 -0.6122 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9408 0.5027 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5527 -0.2304 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 4 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 2 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 28 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 21 17 1 0 + 25 20 2 0 + 3 35 1 0 + 4 36 1 6 + 7 37 1 0 + 8 38 1 0 + 8 39 1 0 + 11 40 1 0 + 12 41 1 0 + 12 42 1 0 + 15 43 1 0 + 15 44 1 0 + 16 45 1 0 + 16 46 1 0 + 18 47 1 0 + 19 48 1 0 + 22 49 1 0 + 23 50 1 0 + 24 51 1 0 + 25 52 1 0 + 26 53 1 0 + 26 54 1 0 + 27 55 1 0 + 30 56 1 0 + 30 57 1 0 + 31 58 1 0 + 34 59 1 0 + 34 60 1 0 + 34 61 1 0 +M END diff --git a/structures_3d/VBSAWSXLSDGKJX-UHFFFAOYSA-N.xyz b/structures_3d/VBSAWSXLSDGKJX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b8687600ab49d8afc564a5ea23e719fe5c0424de --- /dev/null +++ b/structures_3d/VBSAWSXLSDGKJX-UHFFFAOYSA-N.xyz @@ -0,0 +1,63 @@ +61 + +O 1.777917 -0.830263 1.034745 +C 1.095317 0.171138 1.246121 +N -0.261380 0.218054 1.033547 +C -0.930236 -0.811659 0.226381 +C -1.994640 -0.031492 -0.564456 +O -3.207185 -0.153743 -0.423411 +N -1.427706 0.953226 -1.375960 +C -2.238057 2.106025 -1.709044 +C -2.356830 2.986231 -0.454326 +O -1.717593 2.776474 0.577266 +N -3.263667 4.011888 -0.575677 +C -3.513924 4.946803 0.514855 +C -4.642282 4.539201 1.474465 +O -5.122881 5.322994 2.291768 +N -5.067329 3.239571 1.424235 +C -1.509767 -1.925452 1.098384 +C -1.818426 -3.163051 0.310206 +C -3.069320 -3.588952 -0.092318 +N -2.922533 -4.759379 -0.786409 +C -1.594071 -5.101986 -0.867261 +C -0.874479 -4.120811 -0.184351 +C 0.528807 -4.237635 -0.123509 +C 1.158623 -5.329846 -0.736035 +C 0.411516 -6.294346 -1.407395 +C -0.981607 -6.196519 -1.489689 +C 1.700931 1.502419 1.694420 +N 2.882357 1.729902 0.884447 +C 2.756240 2.060806 -0.447076 +O 1.681046 2.389032 -0.951872 +C 4.072368 2.066864 -1.238929 +N 5.023704 1.057677 -0.782802 +C 6.042574 1.354907 0.091593 +O 6.211209 2.470931 0.573850 +C 6.900295 0.174634 0.467329 +H -0.736955 1.119975 1.125538 +H -0.208589 -1.215376 -0.494651 +H -0.440791 1.151905 -1.205860 +H -3.232674 1.789240 -2.046429 +H -1.726685 2.668825 -2.495648 +H -3.929987 3.994008 -1.338132 +H -3.794209 5.897491 0.052062 +H -2.597020 5.090550 1.100622 +H -5.690733 2.964854 2.176684 +H -4.432020 2.527526 1.091346 +H -2.408098 -1.577855 1.625026 +H -0.792803 -2.193630 1.887694 +H -4.049442 -3.151393 0.053821 +H -3.676777 -5.292196 -1.193183 +H 1.121958 -3.487347 0.392311 +H 2.241658 -5.423388 -0.685549 +H 0.916803 -7.137283 -1.876586 +H -1.560215 -6.948398 -2.017856 +H 1.999369 1.432289 2.745277 +H 1.000311 2.332042 1.556557 +H 3.738567 1.268534 1.161570 +H 4.511491 3.066003 -1.174655 +H 3.843960 1.834926 -2.285447 +H 4.825658 0.094950 -1.009965 +H 6.854774 -0.612198 -0.293481 +H 7.940779 0.502672 0.562592 +H 6.552682 -0.230368 1.424788 diff --git a/structures_3d/VBUBSLXVMVZPJM-UHFFFAOYSA-N.pdb b/structures_3d/VBUBSLXVMVZPJM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4177d54aa02ac04bbad60342afa44f22097a315a --- /dev/null +++ b/structures_3d/VBUBSLXVMVZPJM-UHFFFAOYSA-N.pdb @@ -0,0 +1,135 @@ +HETATM 1 BR1 UNL 1 8.401 -1.449 2.116 1.00 0.00 BR +HETATM 2 C1 UNL 1 7.368 -0.926 0.620 1.00 0.00 C +HETATM 3 C2 UNL 1 7.158 -1.829 -0.425 1.00 0.00 C +HETATM 4 C3 UNL 1 6.391 -1.448 -1.526 1.00 0.00 C +HETATM 5 C4 UNL 1 5.830 -0.166 -1.564 1.00 0.00 C +HETATM 6 C5 UNL 1 6.055 0.746 -0.527 1.00 0.00 C +HETATM 7 C6 UNL 1 6.824 0.359 0.571 1.00 0.00 C +HETATM 8 S1 UNL 1 4.858 0.319 -2.974 1.00 0.00 S +HETATM 9 O1 UNL 1 4.772 1.764 -2.985 1.00 0.00 O +HETATM 10 O2 UNL 1 5.356 -0.417 -4.116 1.00 0.00 O +HETATM 11 N1 UNL 1 3.341 -0.331 -2.619 1.00 0.00 N +HETATM 12 C7 UNL 1 2.698 -0.015 -1.390 1.00 0.00 C +HETATM 13 C8 UNL 1 2.377 -1.049 -0.516 1.00 0.00 C +HETATM 14 C9 UNL 1 1.744 -0.778 0.707 1.00 0.00 C +HETATM 15 C10 UNL 1 1.348 -1.929 1.615 1.00 0.00 C +HETATM 16 C11 UNL 1 0.080 -2.615 1.151 1.00 0.00 C +HETATM 17 C12 UNL 1 0.199 -3.809 0.418 1.00 0.00 C +HETATM 18 C13 UNL 1 -0.937 -4.433 -0.102 1.00 0.00 C +HETATM 19 C14 UNL 1 -2.207 -3.885 0.090 1.00 0.00 C +HETATM 20 C15 UNL 1 -2.354 -2.699 0.826 1.00 0.00 C +HETATM 21 C16 UNL 1 -1.207 -2.081 1.362 1.00 0.00 C +HETATM 22 O3 UNL 1 -1.399 -0.932 2.088 1.00 0.00 O +HETATM 23 C17 UNL 1 -3.728 -2.067 0.938 1.00 0.00 C +HETATM 24 C18 UNL 1 -3.915 -0.917 -0.034 1.00 0.00 C +HETATM 25 C19 UNL 1 -4.173 -1.200 -1.384 1.00 0.00 C +HETATM 26 C20 UNL 1 -4.279 -0.159 -2.310 1.00 0.00 C +HETATM 27 C21 UNL 1 -4.132 1.171 -1.914 1.00 0.00 C +HETATM 28 C22 UNL 1 -3.876 1.483 -0.568 1.00 0.00 C +HETATM 29 C23 UNL 1 -3.716 2.942 -0.176 1.00 0.00 C +HETATM 30 C24 UNL 1 -2.467 3.293 0.612 1.00 0.00 C +HETATM 31 C25 UNL 1 -1.172 3.079 0.104 1.00 0.00 C +HETATM 32 C26 UNL 1 -0.027 3.357 0.875 1.00 0.00 C +HETATM 33 C27 UNL 1 1.387 3.073 0.409 1.00 0.00 C +HETATM 34 C28 UNL 1 1.723 1.613 0.148 1.00 0.00 C +HETATM 35 C29 UNL 1 2.373 1.301 -1.061 1.00 0.00 C +HETATM 36 C30 UNL 1 1.442 0.557 1.031 1.00 0.00 C +HETATM 37 O4 UNL 1 0.824 0.752 2.237 1.00 0.00 O +HETATM 38 C31 UNL 1 -0.204 3.926 2.151 1.00 0.00 C +HETATM 39 C32 UNL 1 -1.487 4.147 2.655 1.00 0.00 C +HETATM 40 C33 UNL 1 -2.613 3.838 1.897 1.00 0.00 C +HETATM 41 S2 UNL 1 -1.681 4.809 4.290 1.00 0.00 S +HETATM 42 O5 UNL 1 -0.503 5.587 4.599 1.00 0.00 O +HETATM 43 O6 UNL 1 -3.015 5.352 4.410 1.00 0.00 O +HETATM 44 O7 UNL 1 -1.663 3.491 5.221 1.00 0.00 O +HETATM 45 O8 UNL 1 -1.088 2.602 -1.174 1.00 0.00 O +HETATM 46 C34 UNL 1 -3.782 0.429 0.356 1.00 0.00 C +HETATM 47 O9 UNL 1 -3.529 0.734 1.667 1.00 0.00 O +HETATM 48 S3 UNL 1 -4.581 -0.558 -4.009 1.00 0.00 S +HETATM 49 O10 UNL 1 -3.654 -1.600 -4.394 1.00 0.00 O +HETATM 50 O11 UNL 1 -4.706 0.673 -4.763 1.00 0.00 O +HETATM 51 O12 UNL 1 -6.065 -1.190 -3.994 1.00 0.00 O +HETATM 52 S4 UNL 1 -0.774 -5.891 -1.092 1.00 0.00 S +HETATM 53 O13 UNL 1 -1.390 -6.984 -0.375 1.00 0.00 O +HETATM 54 O14 UNL 1 0.586 -5.963 -1.582 1.00 0.00 O +HETATM 55 O15 UNL 1 -1.675 -5.592 -2.395 1.00 0.00 O +HETATM 56 H1 UNL 1 7.593 -2.825 -0.392 1.00 0.00 H +HETATM 57 H2 UNL 1 6.239 -2.148 -2.345 1.00 0.00 H +HETATM 58 H3 UNL 1 5.639 1.751 -0.565 1.00 0.00 H +HETATM 59 H4 UNL 1 6.996 1.066 1.381 1.00 0.00 H +HETATM 60 H5 UNL 1 3.224 -1.268 -3.003 1.00 0.00 H +HETATM 61 H6 UNL 1 2.609 -2.078 -0.784 1.00 0.00 H +HETATM 62 H7 UNL 1 2.178 -2.649 1.650 1.00 0.00 H +HETATM 63 H8 UNL 1 1.234 -1.608 2.658 1.00 0.00 H +HETATM 64 H9 UNL 1 1.183 -4.244 0.239 1.00 0.00 H +HETATM 65 H10 UNL 1 -3.079 -4.373 -0.346 1.00 0.00 H +HETATM 66 H11 UNL 1 -0.556 -0.437 2.133 1.00 0.00 H +HETATM 67 H12 UNL 1 -3.910 -1.757 1.975 1.00 0.00 H +HETATM 68 H13 UNL 1 -4.504 -2.822 0.745 1.00 0.00 H +HETATM 69 H14 UNL 1 -4.277 -2.230 -1.720 1.00 0.00 H +HETATM 70 H15 UNL 1 -4.196 1.968 -2.653 1.00 0.00 H +HETATM 71 H16 UNL 1 -3.727 3.579 -1.071 1.00 0.00 H +HETATM 72 H17 UNL 1 -4.615 3.223 0.390 1.00 0.00 H +HETATM 73 H18 UNL 1 2.112 3.441 1.146 1.00 0.00 H +HETATM 74 H19 UNL 1 1.559 3.674 -0.494 1.00 0.00 H +HETATM 75 H20 UNL 1 2.605 2.095 -1.770 1.00 0.00 H +HETATM 76 H21 UNL 1 0.949 1.675 2.511 1.00 0.00 H +HETATM 77 H22 UNL 1 0.659 4.185 2.763 1.00 0.00 H +HETATM 78 H23 UNL 1 -3.610 4.000 2.304 1.00 0.00 H +HETATM 79 H24 UNL 1 -2.573 3.359 5.563 1.00 0.00 H +HETATM 80 H25 UNL 1 -0.180 2.331 -1.383 1.00 0.00 H +HETATM 81 H26 UNL 1 -2.843 0.103 1.967 1.00 0.00 H +HETATM 82 H27 UNL 1 -6.654 -0.568 -4.476 1.00 0.00 H +HETATM 83 H28 UNL 1 -1.193 -5.928 -3.180 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 7 7 +CONECT 3 4 4 56 +CONECT 4 5 57 +CONECT 5 6 6 8 +CONECT 6 7 58 +CONECT 7 59 +CONECT 8 9 9 10 10 +CONECT 8 11 +CONECT 11 12 60 +CONECT 12 13 13 35 +CONECT 13 14 61 +CONECT 14 15 36 36 +CONECT 15 16 62 63 +CONECT 16 17 17 21 +CONECT 17 18 64 +CONECT 18 19 19 52 +CONECT 19 20 65 +CONECT 20 21 21 23 +CONECT 21 22 +CONECT 22 66 +CONECT 23 24 67 68 +CONECT 24 25 25 46 +CONECT 25 26 69 +CONECT 26 27 27 48 +CONECT 27 28 70 +CONECT 28 29 46 46 +CONECT 29 30 71 72 +CONECT 30 31 31 40 +CONECT 31 32 45 +CONECT 32 33 38 38 +CONECT 33 34 73 74 +CONECT 34 35 35 36 +CONECT 35 75 +CONECT 36 37 +CONECT 37 76 +CONECT 38 39 77 +CONECT 39 40 40 41 +CONECT 40 78 +CONECT 41 42 42 43 43 +CONECT 41 44 +CONECT 44 79 +CONECT 45 80 +CONECT 46 47 +CONECT 47 81 +CONECT 48 49 49 50 50 +CONECT 48 51 +CONECT 51 82 +CONECT 52 53 53 54 54 +CONECT 52 55 +CONECT 55 83 +END diff --git a/structures_3d/VBUBSLXVMVZPJM-UHFFFAOYSA-N.sdf b/structures_3d/VBUBSLXVMVZPJM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..057a1a56f8cff5fbdce85e9c2ad0926e521e2041 --- /dev/null +++ b/structures_3d/VBUBSLXVMVZPJM-UHFFFAOYSA-N.sdf @@ -0,0 +1,176 @@ + + RDKit 3D + + 83 88 0 0 0 0 0 0 0 0999 V2000 + 8.4010 -1.4489 2.1160 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3682 -0.9255 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1584 -1.8287 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3907 -1.4477 -1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8304 -0.1659 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0554 0.7465 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8243 0.3592 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8582 0.3192 -2.9742 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7721 1.7638 -2.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3555 -0.4165 -4.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3405 -0.3309 -2.6192 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6984 -0.0147 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3771 -1.0495 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7438 -0.7783 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3481 -1.9289 1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0795 -2.6153 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1991 -3.8094 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9366 -4.4326 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2068 -3.8850 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3544 -2.6985 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2071 -2.0811 1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3994 -0.9323 2.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7283 -2.0669 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9147 -0.9171 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1729 -1.2000 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2787 -0.1589 -2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1315 1.1715 -1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8759 1.4835 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7163 2.9415 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4667 3.2931 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1718 3.0787 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0271 3.3565 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3869 3.0728 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7229 1.6130 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3732 1.3010 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4416 0.5566 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8236 0.7520 2.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2040 3.9259 2.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4870 4.1469 2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6133 3.8381 1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6806 4.8088 4.2905 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5030 5.5872 4.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0146 5.3520 4.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6629 3.4906 5.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0883 2.6018 -1.1745 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7815 0.4292 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5285 0.7336 1.6674 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5810 -0.5577 -4.0094 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6543 -1.6002 -4.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7059 0.6728 -4.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0648 -1.1896 -3.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7739 -5.8911 -1.0922 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3901 -6.9843 -0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5861 -5.9626 -1.5823 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6754 -5.5916 -2.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5930 -2.8255 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2388 -2.1480 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6389 1.7507 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9956 1.0662 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2237 -1.2681 -3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6091 -2.0777 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1778 -2.6493 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2341 -1.6084 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1827 -4.2437 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0786 -4.3726 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5557 -0.4366 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9102 -1.7569 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5038 -2.8220 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2765 -2.2298 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1962 1.9679 -2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7273 3.5794 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6147 3.2227 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1122 3.4406 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5592 3.6738 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6051 2.0950 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9489 1.6748 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6593 4.1854 2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6096 3.9999 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5731 3.3591 5.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1803 2.3306 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8435 0.1028 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6538 -0.5675 -4.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1930 -5.9284 -3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 20 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 2 0 + 34 36 1 0 + 36 37 1 0 + 32 38 2 0 + 38 39 1 0 + 39 40 2 0 + 39 41 1 0 + 41 42 2 0 + 41 43 2 0 + 41 44 1 0 + 31 45 1 0 + 28 46 2 0 + 46 47 1 0 + 26 48 1 0 + 48 49 2 0 + 48 50 2 0 + 48 51 1 0 + 18 52 1 0 + 52 53 2 0 + 52 54 2 0 + 52 55 1 0 + 7 2 2 0 + 35 12 1 0 + 36 14 2 0 + 21 16 1 0 + 46 24 1 0 + 40 30 1 0 + 3 56 1 0 + 4 57 1 0 + 6 58 1 0 + 7 59 1 0 + 11 60 1 0 + 13 61 1 0 + 15 62 1 0 + 15 63 1 0 + 17 64 1 0 + 19 65 1 0 + 22 66 1 0 + 23 67 1 0 + 23 68 1 0 + 25 69 1 0 + 27 70 1 0 + 29 71 1 0 + 29 72 1 0 + 33 73 1 0 + 33 74 1 0 + 35 75 1 0 + 37 76 1 0 + 38 77 1 0 + 40 78 1 0 + 44 79 1 0 + 45 80 1 0 + 47 81 1 0 + 51 82 1 0 + 55 83 1 0 +M END diff --git a/structures_3d/VBUBSLXVMVZPJM-UHFFFAOYSA-N.xyz b/structures_3d/VBUBSLXVMVZPJM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4152e48cb18f4a77296708c70795bf7696dd975a --- /dev/null +++ b/structures_3d/VBUBSLXVMVZPJM-UHFFFAOYSA-N.xyz @@ -0,0 +1,85 @@ +83 + +Br 8.401010 -1.448935 2.116037 +C 7.368160 -0.925545 0.619858 +C 7.158409 -1.828741 -0.425473 +C 6.390726 -1.447744 -1.526169 +C 5.830434 -0.165949 -1.563882 +C 6.055366 0.746474 -0.527259 +C 6.824273 0.359202 0.571472 +S 4.858206 0.319210 -2.974230 +O 4.772102 1.763843 -2.985336 +O 5.355539 -0.416501 -4.116425 +N 3.340538 -0.330948 -2.619158 +C 2.698412 -0.014699 -1.390217 +C 2.377118 -1.049457 -0.516221 +C 1.743808 -0.778311 0.706818 +C 1.348139 -1.928873 1.615070 +C 0.079536 -2.615311 1.150540 +C 0.199148 -3.809434 0.417503 +C -0.936633 -4.432636 -0.102386 +C -2.206783 -3.885036 0.090416 +C -2.354365 -2.698500 0.825944 +C -1.207074 -2.081116 1.361617 +O -1.399405 -0.932295 2.088321 +C -3.728319 -2.066927 0.938068 +C -3.914695 -0.917104 -0.033552 +C -4.172917 -1.199985 -1.384005 +C -4.278740 -0.158910 -2.310302 +C -4.131547 1.171467 -1.913803 +C -3.875946 1.483453 -0.568389 +C -3.716317 2.941514 -0.176399 +C -2.466742 3.293051 0.612464 +C -1.171844 3.078718 0.103832 +C -0.027068 3.356527 0.874966 +C 1.386913 3.072834 0.409072 +C 1.722884 1.613007 0.147703 +C 2.373151 1.300973 -1.061341 +C 1.441647 0.556617 1.030627 +O 0.823598 0.752011 2.236541 +C -0.203972 3.925906 2.150608 +C -1.487005 4.146880 2.655465 +C -2.613256 3.838084 1.896962 +S -1.680585 4.808756 4.290458 +O -0.503020 5.587239 4.598964 +O -3.014569 5.351971 4.410390 +O -1.662916 3.490581 5.220897 +O -1.088263 2.601780 -1.174461 +C -3.781533 0.429249 0.356095 +O -3.528542 0.733645 1.667400 +S -4.580954 -0.557709 -4.009386 +O -3.654319 -1.600245 -4.394330 +O -4.705912 0.672810 -4.762585 +O -6.064785 -1.189641 -3.993824 +S -0.773878 -5.891101 -1.092242 +O -1.390073 -6.984289 -0.375024 +O 0.586129 -5.962550 -1.582291 +O -1.675445 -5.591634 -2.395199 +H 7.593038 -2.825492 -0.392212 +H 6.238776 -2.147994 -2.344545 +H 5.638936 1.750749 -0.565163 +H 6.995563 1.066206 1.381257 +H 3.223741 -1.268135 -3.002951 +H 2.609111 -2.077735 -0.783881 +H 2.177777 -2.649316 1.649556 +H 1.234060 -1.608423 2.657700 +H 1.182662 -4.243749 0.239189 +H -3.078632 -4.372599 -0.346498 +H -0.555687 -0.436588 2.133294 +H -3.910166 -1.756923 1.975196 +H -4.503805 -2.822025 0.745149 +H -4.276542 -2.229756 -1.720391 +H -4.196236 1.967901 -2.652552 +H -3.727293 3.579429 -1.070776 +H -4.614694 3.222692 0.389512 +H 2.112194 3.440638 1.145995 +H 1.559169 3.673791 -0.493757 +H 2.605124 2.094970 -1.770177 +H 0.948889 1.674751 2.511066 +H 0.659340 4.185413 2.762616 +H -3.609586 3.999902 2.303927 +H -2.573109 3.359068 5.563049 +H -0.180257 2.330646 -1.383344 +H -2.843462 0.102807 1.966658 +H -6.653755 -0.567506 -4.475536 +H -1.192979 -5.928406 -3.179615 diff --git a/structures_3d/VBVAVBCYMYWNOU-UHFFFAOYSA-N.pdb b/structures_3d/VBVAVBCYMYWNOU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..60f09c97f9f81e1ac25ab02212f847fce4c24675 --- /dev/null +++ b/structures_3d/VBVAVBCYMYWNOU-UHFFFAOYSA-N.pdb @@ -0,0 +1,66 @@ +HETATM 1 C1 UNL 1 -5.073 -1.039 2.355 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.974 -1.223 0.848 1.00 0.00 C +HETATM 3 N1 UNL 1 -4.334 -0.061 0.215 1.00 0.00 N +HETATM 4 C3 UNL 1 -5.245 0.999 -0.240 1.00 0.00 C +HETATM 5 C4 UNL 1 -5.643 0.789 -1.694 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.953 0.034 0.068 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.073 -0.912 0.621 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.688 -0.800 0.464 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.111 0.240 -0.242 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.950 1.193 -0.803 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.343 1.085 -0.646 1.00 0.00 C +HETATM 12 C11 UNL 1 1.333 0.288 -0.377 1.00 0.00 C +HETATM 13 C12 UNL 1 2.108 -0.659 0.179 1.00 0.00 C +HETATM 14 C13 UNL 1 1.508 -1.751 0.994 1.00 0.00 C +HETATM 15 O1 UNL 1 2.176 -2.586 1.594 1.00 0.00 O +HETATM 16 O2 UNL 1 0.115 -1.789 1.062 1.00 0.00 O +HETATM 17 C14 UNL 1 3.524 -0.556 0.005 1.00 0.00 C +HETATM 18 N2 UNL 1 4.214 0.572 0.036 1.00 0.00 N +HETATM 19 C15 UNL 1 5.558 0.343 -0.204 1.00 0.00 C +HETATM 20 C16 UNL 1 6.575 1.319 -0.209 1.00 0.00 C +HETATM 21 C17 UNL 1 7.897 0.945 -0.471 1.00 0.00 C +HETATM 22 C18 UNL 1 8.214 -0.385 -0.729 1.00 0.00 C +HETATM 23 C19 UNL 1 7.222 -1.371 -0.732 1.00 0.00 C +HETATM 24 C20 UNL 1 5.898 -0.982 -0.465 1.00 0.00 C +HETATM 25 S1 UNL 1 4.477 -1.944 -0.406 1.00 0.00 S +HETATM 26 H1 UNL 1 -4.087 -0.935 2.818 1.00 0.00 H +HETATM 27 H2 UNL 1 -5.571 -1.902 2.809 1.00 0.00 H +HETATM 28 H3 UNL 1 -5.653 -0.144 2.605 1.00 0.00 H +HETATM 29 H4 UNL 1 -5.989 -1.347 0.447 1.00 0.00 H +HETATM 30 H5 UNL 1 -4.460 -2.157 0.599 1.00 0.00 H +HETATM 31 H6 UNL 1 -6.156 0.990 0.372 1.00 0.00 H +HETATM 32 H7 UNL 1 -4.818 1.996 -0.089 1.00 0.00 H +HETATM 33 H8 UNL 1 -6.138 -0.178 -1.830 1.00 0.00 H +HETATM 34 H9 UNL 1 -4.776 0.814 -2.360 1.00 0.00 H +HETATM 35 H10 UNL 1 -6.338 1.573 -2.012 1.00 0.00 H +HETATM 36 H11 UNL 1 -2.437 -1.754 1.200 1.00 0.00 H +HETATM 37 H12 UNL 1 -0.546 2.028 -1.369 1.00 0.00 H +HETATM 38 H13 UNL 1 -2.941 1.858 -1.119 1.00 0.00 H +HETATM 39 H14 UNL 1 1.762 1.106 -0.950 1.00 0.00 H +HETATM 40 H15 UNL 1 6.323 2.355 -0.007 1.00 0.00 H +HETATM 41 H16 UNL 1 8.679 1.700 -0.472 1.00 0.00 H +HETATM 42 H17 UNL 1 9.246 -0.664 -0.931 1.00 0.00 H +HETATM 43 H18 UNL 1 7.469 -2.409 -0.932 1.00 0.00 H +CONECT 1 2 26 27 28 +CONECT 2 3 29 30 +CONECT 3 4 6 +CONECT 4 5 31 32 +CONECT 5 33 34 35 +CONECT 6 7 7 11 +CONECT 7 8 36 +CONECT 8 9 9 16 +CONECT 9 10 12 +CONECT 10 11 11 37 +CONECT 11 38 +CONECT 12 13 13 39 +CONECT 13 14 17 +CONECT 14 15 15 16 +CONECT 17 18 18 25 +CONECT 18 19 +CONECT 19 20 20 24 +CONECT 20 21 40 +CONECT 21 22 22 41 +CONECT 22 23 42 +CONECT 23 24 24 43 +CONECT 24 25 +END diff --git a/structures_3d/VBVAVBCYMYWNOU-UHFFFAOYSA-N.sdf b/structures_3d/VBVAVBCYMYWNOU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dda6d5a8bb95411734892b88da8c5d087c9732a7 --- /dev/null +++ b/structures_3d/VBVAVBCYMYWNOU-UHFFFAOYSA-N.sdf @@ -0,0 +1,94 @@ + + RDKit 3D + + 43 46 0 0 0 0 0 0 0 0999 V2000 + -5.0732 -1.0391 2.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9742 -1.2225 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3336 -0.0605 0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2448 0.9985 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6432 0.7888 -1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9535 0.0337 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0731 -0.9116 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6876 -0.8002 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1114 0.2396 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9499 1.1928 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3428 1.0848 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3328 0.2876 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1077 -0.6595 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5079 -1.7514 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1765 -2.5864 1.5937 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1153 -1.7888 1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5236 -0.5556 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2139 0.5723 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5577 0.3428 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5748 1.3189 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8968 0.9447 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2137 -0.3852 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2215 -1.3707 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8978 -0.9821 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4769 -1.9438 -0.4064 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0871 -0.9347 2.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5706 -1.9022 2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6526 -0.1442 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9886 -1.3471 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4600 -2.1575 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1557 0.9898 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8181 1.9965 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1382 -0.1784 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7759 0.8136 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3378 1.5726 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4369 -1.7536 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5465 2.0284 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9411 1.8579 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7620 1.1055 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3229 2.3551 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6793 1.6999 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2459 -0.6644 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4693 -2.4086 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 11 6 1 0 + 16 8 1 0 + 25 17 1 0 + 24 19 1 0 + 1 26 1 0 + 1 27 1 0 + 1 28 1 0 + 2 29 1 0 + 2 30 1 0 + 4 31 1 0 + 4 32 1 0 + 5 33 1 0 + 5 34 1 0 + 5 35 1 0 + 7 36 1 0 + 10 37 1 0 + 11 38 1 0 + 12 39 1 0 + 20 40 1 0 + 21 41 1 0 + 22 42 1 0 + 23 43 1 0 +M END diff --git a/structures_3d/VBVAVBCYMYWNOU-UHFFFAOYSA-N.xyz b/structures_3d/VBVAVBCYMYWNOU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..79872b8cdc2ff0ef5c5499fa394b1ea2a7cb9a7a --- /dev/null +++ b/structures_3d/VBVAVBCYMYWNOU-UHFFFAOYSA-N.xyz @@ -0,0 +1,45 @@ +43 + +C -5.073243 -1.039109 2.355410 +C -4.974189 -1.222509 0.847670 +N -4.333568 -0.060546 0.214895 +C -5.244817 0.998543 -0.239856 +C -5.643226 0.788819 -1.693773 +C -2.953488 0.033746 0.068280 +C -2.073147 -0.911572 0.620740 +C -0.687564 -0.800249 0.463624 +C -0.111356 0.239619 -0.241989 +C -0.949858 1.192768 -0.802870 +C -2.342751 1.084788 -0.645667 +C 1.332784 0.287552 -0.377243 +C 2.107741 -0.659462 0.179359 +C 1.507885 -1.751443 0.993616 +O 2.176484 -2.586410 1.593722 +O 0.115305 -1.788767 1.062093 +C 3.523606 -0.555578 0.004551 +N 4.213883 0.572328 0.035971 +C 5.557727 0.342817 -0.203529 +C 6.574798 1.318933 -0.209051 +C 7.896760 0.944671 -0.471475 +C 8.213688 -0.385222 -0.729015 +C 7.221511 -1.370668 -0.731566 +C 5.897830 -0.982136 -0.465495 +S 4.476936 -1.943822 -0.406400 +H -4.087129 -0.934712 2.817733 +H -5.570581 -1.902243 2.808769 +H -5.652633 -0.144194 2.605471 +H -5.988623 -1.347131 0.447342 +H -4.459975 -2.157465 0.598550 +H -6.155732 0.989798 0.372458 +H -4.818129 1.996490 -0.089447 +H -6.138175 -0.178435 -1.830122 +H -4.775906 0.813615 -2.360268 +H -6.337756 1.572645 -2.011762 +H -2.436876 -1.753558 1.199524 +H -0.546476 2.028427 -1.369466 +H -2.941140 1.857857 -1.118754 +H 1.762013 1.105542 -0.950223 +H 6.322932 2.355122 -0.006523 +H 8.679260 1.699902 -0.472304 +H 9.245914 -0.664387 -0.930594 +H 7.469283 -2.408638 -0.932383 diff --git a/structures_3d/VCCBEIPGXKNHFW-UHFFFAOYSA-N.pdb b/structures_3d/VCCBEIPGXKNHFW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3949ae020b0d33f41d1ec75620308b84c6e8afe6 --- /dev/null +++ b/structures_3d/VCCBEIPGXKNHFW-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 O1 UNL 1 4.893 0.042 0.301 1.00 0.00 O +HETATM 2 C1 UNL 1 3.536 0.028 0.166 1.00 0.00 C +HETATM 3 C2 UNL 1 2.777 -0.284 1.286 1.00 0.00 C +HETATM 4 C3 UNL 1 1.383 -0.308 1.192 1.00 0.00 C +HETATM 5 C4 UNL 1 0.734 -0.021 -0.021 1.00 0.00 C +HETATM 6 C5 UNL 1 1.530 0.290 -1.138 1.00 0.00 C +HETATM 7 C6 UNL 1 2.926 0.316 -1.048 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.734 -0.045 -0.120 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.531 0.711 0.758 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.927 0.693 0.666 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.536 -0.086 -0.310 1.00 0.00 C +HETATM 12 C11 UNL 1 -2.776 -0.844 -1.190 1.00 0.00 C +HETATM 13 C12 UNL 1 -1.382 -0.823 -1.095 1.00 0.00 C +HETATM 14 O2 UNL 1 -4.893 -0.134 -0.437 1.00 0.00 O +HETATM 15 H1 UNL 1 5.287 0.270 -0.556 1.00 0.00 H +HETATM 16 H2 UNL 1 3.266 -0.511 2.229 1.00 0.00 H +HETATM 17 H3 UNL 1 0.803 -0.566 2.076 1.00 0.00 H +HETATM 18 H4 UNL 1 1.061 0.528 -2.091 1.00 0.00 H +HETATM 19 H5 UNL 1 3.509 0.564 -1.929 1.00 0.00 H +HETATM 20 H6 UNL 1 -1.063 1.333 1.518 1.00 0.00 H +HETATM 21 H7 UNL 1 -3.511 1.292 1.357 1.00 0.00 H +HETATM 22 H8 UNL 1 -3.263 -1.452 -1.946 1.00 0.00 H +HETATM 23 H9 UNL 1 -0.801 -1.431 -1.785 1.00 0.00 H +HETATM 24 H10 UNL 1 -5.288 0.437 0.242 1.00 0.00 H +CONECT 1 2 15 +CONECT 2 3 7 7 +CONECT 3 4 4 16 +CONECT 4 5 17 +CONECT 5 6 6 8 +CONECT 6 7 18 +CONECT 7 19 +CONECT 8 9 13 13 +CONECT 9 10 10 20 +CONECT 10 11 21 +CONECT 11 12 12 14 +CONECT 12 13 22 +CONECT 13 23 +CONECT 14 24 +END diff --git a/structures_3d/VCCBEIPGXKNHFW-UHFFFAOYSA-N.sdf b/structures_3d/VCCBEIPGXKNHFW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4497818f170975ebf95db2c2ee47fb2f28ff1b07 --- /dev/null +++ b/structures_3d/VCCBEIPGXKNHFW-UHFFFAOYSA-N.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + 4.8927 0.0416 0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5365 0.0283 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7771 -0.2836 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3831 -0.3077 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7344 -0.0213 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5301 0.2901 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9256 0.3163 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7343 -0.0450 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5312 0.7109 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9267 0.6933 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5364 -0.0860 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7758 -0.8436 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3818 -0.8226 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8926 -0.1344 -0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2868 0.2700 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2656 -0.5106 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8031 -0.5659 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0606 0.5280 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5089 0.5641 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0627 1.3331 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5110 1.2915 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2635 -1.4519 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8009 -1.4314 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2876 0.4369 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 11 14 1 0 + 7 2 2 0 + 13 8 2 0 + 1 15 1 0 + 3 16 1 0 + 4 17 1 0 + 6 18 1 0 + 7 19 1 0 + 9 20 1 0 + 10 21 1 0 + 12 22 1 0 + 13 23 1 0 + 14 24 1 0 +M END diff --git a/structures_3d/VCCBEIPGXKNHFW-UHFFFAOYSA-N.xyz b/structures_3d/VCCBEIPGXKNHFW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9569e97f6e642f3242bbcd59b582a39edacf330d --- /dev/null +++ b/structures_3d/VCCBEIPGXKNHFW-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +O 4.892731 0.041632 0.301425 +C 3.536460 0.028336 0.166457 +C 2.777060 -0.283554 1.285838 +C 1.383080 -0.307742 1.192150 +C 0.734384 -0.021272 -0.021196 +C 1.530120 0.290096 -1.138080 +C 2.925579 0.316283 -1.047964 +C -0.734311 -0.045037 -0.120162 +C -1.531226 0.710900 0.757939 +C -2.926694 0.693252 0.665914 +C -3.536396 -0.086020 -0.309744 +C -2.775815 -0.843570 -1.189864 +C -1.381831 -0.822595 -1.095458 +O -4.892629 -0.134359 -0.436871 +H 5.286775 0.269984 -0.556264 +H 3.265618 -0.510639 2.228970 +H 0.803060 -0.565890 2.075753 +H 1.060601 0.528009 -2.090798 +H 3.508949 0.564058 -1.928786 +H -1.062657 1.333094 1.518229 +H -3.510999 1.291514 1.357456 +H -3.263450 -1.451922 -1.946086 +H -0.800853 -1.431432 -1.785096 +H -5.287556 0.436873 0.241931 diff --git a/structures_3d/VCEDELROVQADTL-UHFFFAOYSA-N.pdb b/structures_3d/VCEDELROVQADTL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dfb89b3085c2bd4a42886bd597286af742002a1b --- /dev/null +++ b/structures_3d/VCEDELROVQADTL-UHFFFAOYSA-N.pdb @@ -0,0 +1,133 @@ +HETATM 1 N1 UNL 1 -8.552 -1.950 2.022 1.00 0.00 N +HETATM 2 C1 UNL 1 -8.207 -0.632 1.514 1.00 0.00 C +HETATM 3 C2 UNL 1 -6.866 -0.652 0.821 1.00 0.00 C +HETATM 4 C3 UNL 1 -5.762 -0.028 1.396 1.00 0.00 C +HETATM 5 C4 UNL 1 -4.520 -0.040 0.748 1.00 0.00 C +HETATM 6 C5 UNL 1 -4.357 -0.666 -0.498 1.00 0.00 C +HETATM 7 C6 UNL 1 -5.465 -1.309 -1.059 1.00 0.00 C +HETATM 8 C7 UNL 1 -6.705 -1.307 -0.407 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.064 -0.593 -1.197 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.255 -1.725 -1.404 1.00 0.00 C +HETATM 11 C10 UNL 1 -0.986 -1.618 -2.005 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.122 -2.855 -2.143 1.00 0.00 C +HETATM 13 C12 UNL 1 0.629 -3.206 -0.876 1.00 0.00 C +HETATM 14 C13 UNL 1 0.077 -4.180 -0.027 1.00 0.00 C +HETATM 15 C14 UNL 1 0.727 -4.529 1.156 1.00 0.00 C +HETATM 16 C15 UNL 1 1.917 -3.902 1.531 1.00 0.00 C +HETATM 17 C16 UNL 1 2.481 -2.907 0.710 1.00 0.00 C +HETATM 18 C17 UNL 1 1.835 -2.587 -0.497 1.00 0.00 C +HETATM 19 O1 UNL 1 2.434 -1.638 -1.279 1.00 0.00 O +HETATM 20 C18 UNL 1 3.784 -2.265 1.147 1.00 0.00 C +HETATM 21 C19 UNL 1 3.912 -0.751 1.145 1.00 0.00 C +HETATM 22 C20 UNL 1 5.133 -0.213 0.689 1.00 0.00 C +HETATM 23 C21 UNL 1 5.342 1.168 0.654 1.00 0.00 C +HETATM 24 C22 UNL 1 4.346 2.049 1.067 1.00 0.00 C +HETATM 25 C23 UNL 1 3.118 1.547 1.524 1.00 0.00 C +HETATM 26 C24 UNL 1 1.998 2.525 1.841 1.00 0.00 C +HETATM 27 C25 UNL 1 1.388 3.132 0.589 1.00 0.00 C +HETATM 28 C26 UNL 1 0.492 2.423 -0.236 1.00 0.00 C +HETATM 29 C27 UNL 1 0.034 2.942 -1.458 1.00 0.00 C +HETATM 30 C28 UNL 1 -0.827 2.212 -2.487 1.00 0.00 C +HETATM 31 C29 UNL 1 -1.304 0.801 -2.207 1.00 0.00 C +HETATM 32 C30 UNL 1 -2.573 0.656 -1.618 1.00 0.00 C +HETATM 33 C31 UNL 1 -0.528 -0.351 -2.407 1.00 0.00 C +HETATM 34 O2 UNL 1 0.736 -0.288 -2.938 1.00 0.00 O +HETATM 35 C32 UNL 1 0.420 4.258 -1.797 1.00 0.00 C +HETATM 36 C33 UNL 1 1.252 4.997 -0.952 1.00 0.00 C +HETATM 37 C34 UNL 1 1.745 4.441 0.222 1.00 0.00 C +HETATM 38 S1 UNL 1 1.609 6.683 -1.353 1.00 0.00 S +HETATM 39 O3 UNL 1 2.247 7.305 -0.210 1.00 0.00 O +HETATM 40 O4 UNL 1 0.420 7.269 -1.946 1.00 0.00 O +HETATM 41 O5 UNL 1 2.737 6.602 -2.506 1.00 0.00 O +HETATM 42 O6 UNL 1 0.043 1.201 0.180 1.00 0.00 O +HETATM 43 C35 UNL 1 2.934 0.152 1.584 1.00 0.00 C +HETATM 44 O7 UNL 1 1.709 -0.267 2.038 1.00 0.00 O +HETATM 45 S2 UNL 1 6.840 1.826 -0.012 1.00 0.00 S +HETATM 46 O8 UNL 1 6.519 2.994 -0.819 1.00 0.00 O +HETATM 47 O9 UNL 1 7.635 0.740 -0.551 1.00 0.00 O +HETATM 48 O10 UNL 1 7.662 2.358 1.277 1.00 0.00 O +HETATM 49 S3 UNL 1 0.012 -5.757 2.212 1.00 0.00 S +HETATM 50 O11 UNL 1 -1.427 -5.616 2.173 1.00 0.00 O +HETATM 51 O12 UNL 1 0.729 -5.769 3.470 1.00 0.00 O +HETATM 52 O13 UNL 1 0.336 -7.156 1.474 1.00 0.00 O +HETATM 53 H1 UNL 1 -7.871 -2.210 2.743 1.00 0.00 H +HETATM 54 H2 UNL 1 -9.458 -1.910 2.489 1.00 0.00 H +HETATM 55 H3 UNL 1 -8.188 0.084 2.350 1.00 0.00 H +HETATM 56 H4 UNL 1 -8.970 -0.285 0.819 1.00 0.00 H +HETATM 57 H5 UNL 1 -5.847 0.486 2.350 1.00 0.00 H +HETATM 58 H6 UNL 1 -3.678 0.469 1.214 1.00 0.00 H +HETATM 59 H7 UNL 1 -5.382 -1.811 -2.015 1.00 0.00 H +HETATM 60 H8 UNL 1 -7.550 -1.817 -0.865 1.00 0.00 H +HETATM 61 H9 UNL 1 -2.607 -2.694 -1.051 1.00 0.00 H +HETATM 62 H10 UNL 1 -0.758 -3.699 -2.443 1.00 0.00 H +HETATM 63 H11 UNL 1 0.584 -2.761 -2.979 1.00 0.00 H +HETATM 64 H12 UNL 1 -0.866 -4.660 -0.287 1.00 0.00 H +HETATM 65 H13 UNL 1 2.412 -4.194 2.462 1.00 0.00 H +HETATM 66 H14 UNL 1 1.845 -1.358 -2.010 1.00 0.00 H +HETATM 67 H15 UNL 1 4.014 -2.581 2.176 1.00 0.00 H +HETATM 68 H16 UNL 1 4.564 -2.706 0.512 1.00 0.00 H +HETATM 69 H17 UNL 1 5.918 -0.882 0.336 1.00 0.00 H +HETATM 70 H18 UNL 1 4.507 3.126 0.997 1.00 0.00 H +HETATM 71 H19 UNL 1 1.203 2.067 2.447 1.00 0.00 H +HETATM 72 H20 UNL 1 2.401 3.319 2.490 1.00 0.00 H +HETATM 73 H21 UNL 1 -1.702 2.853 -2.676 1.00 0.00 H +HETATM 74 H22 UNL 1 -0.285 2.211 -3.446 1.00 0.00 H +HETATM 75 H23 UNL 1 -3.177 1.546 -1.433 1.00 0.00 H +HETATM 76 H24 UNL 1 0.833 0.553 -3.421 1.00 0.00 H +HETATM 77 H25 UNL 1 0.051 4.702 -2.721 1.00 0.00 H +HETATM 78 H26 UNL 1 2.403 5.031 0.866 1.00 0.00 H +HETATM 79 H27 UNL 1 3.126 7.502 -2.616 1.00 0.00 H +HETATM 80 H28 UNL 1 0.807 0.662 0.477 1.00 0.00 H +HETATM 81 H29 UNL 1 1.748 -1.212 2.249 1.00 0.00 H +HETATM 82 H30 UNL 1 8.608 2.427 1.004 1.00 0.00 H +HETATM 83 H31 UNL 1 -0.398 -7.777 1.689 1.00 0.00 H +CONECT 1 2 53 54 +CONECT 2 3 55 56 +CONECT 3 4 8 8 +CONECT 4 5 5 57 +CONECT 5 6 58 +CONECT 6 7 7 9 +CONECT 7 8 59 +CONECT 8 60 +CONECT 9 10 10 32 +CONECT 10 11 61 +CONECT 11 12 33 33 +CONECT 12 13 62 63 +CONECT 13 14 14 18 +CONECT 14 15 64 +CONECT 15 16 16 49 +CONECT 16 17 65 +CONECT 17 18 18 20 +CONECT 18 19 +CONECT 19 66 +CONECT 20 21 67 68 +CONECT 21 22 22 43 +CONECT 22 23 69 +CONECT 23 24 24 45 +CONECT 24 25 70 +CONECT 25 26 43 43 +CONECT 26 27 71 72 +CONECT 27 28 28 37 +CONECT 28 29 42 +CONECT 29 30 35 35 +CONECT 30 31 73 74 +CONECT 31 32 32 33 +CONECT 32 75 +CONECT 33 34 +CONECT 34 76 +CONECT 35 36 77 +CONECT 36 37 37 38 +CONECT 37 78 +CONECT 38 39 39 40 40 +CONECT 38 41 +CONECT 41 79 +CONECT 42 80 +CONECT 43 44 +CONECT 44 81 +CONECT 45 46 46 47 47 +CONECT 45 48 +CONECT 48 82 +CONECT 49 50 50 51 51 +CONECT 49 52 +CONECT 52 83 +END diff --git a/structures_3d/VCEDELROVQADTL-UHFFFAOYSA-N.sdf b/structures_3d/VCEDELROVQADTL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ab88abd800fbc9e7df4da7747088bb86a8821cd7 --- /dev/null +++ b/structures_3d/VCEDELROVQADTL-UHFFFAOYSA-N.sdf @@ -0,0 +1,176 @@ + + RDKit 3D + + 83 88 0 0 0 0 0 0 0 0999 V2000 + -8.5518 -1.9502 2.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2068 -0.6317 1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8664 -0.6518 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7615 -0.0278 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5203 -0.0397 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3575 -0.6661 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4650 -1.3091 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7054 -1.3066 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0636 -0.5930 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2550 -1.7249 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9864 -1.6184 -2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1220 -2.8550 -2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6289 -3.2061 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0770 -4.1803 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7273 -4.5294 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9166 -3.9022 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4814 -2.9069 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8352 -2.5871 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4340 -1.6379 -1.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7843 -2.2654 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9118 -0.7506 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1329 -0.2130 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3417 1.1676 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3456 2.0485 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1181 1.5470 1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9980 2.5249 1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3877 3.1324 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4923 2.4225 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0344 2.9421 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8266 2.2115 -2.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3044 0.8009 -2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5732 0.6563 -1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5275 -0.3508 -2.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7363 -0.2884 -2.9379 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4199 4.2577 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2516 4.9969 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7447 4.4408 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6091 6.6831 -1.3531 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2472 7.3050 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4197 7.2689 -1.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7367 6.6023 -2.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0426 1.2013 0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9339 0.1517 1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7092 -0.2672 2.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8399 1.8260 -0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5191 2.9939 -0.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6354 0.7400 -0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6623 2.3583 1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0124 -5.7575 2.2121 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4266 -5.6162 2.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7288 -5.7685 3.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3358 -7.1565 1.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8713 -2.2105 2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4579 -1.9103 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1877 0.0839 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9696 -0.2850 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8470 0.4858 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6784 0.4687 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3818 -1.8109 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5504 -1.8167 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6069 -2.6938 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7584 -3.6989 -2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5843 -2.7611 -2.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8664 -4.6603 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4123 -4.1938 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8451 -1.3583 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0141 -2.5814 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5639 -2.7061 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9185 -0.8816 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5068 3.1256 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2025 2.0666 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4008 3.3189 2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7017 2.8526 -2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2846 2.2110 -3.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1775 1.5464 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8333 0.5525 -3.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0515 4.7022 -2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4034 5.0309 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1264 7.5025 -2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8072 0.6623 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7478 -1.2125 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6083 2.4267 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3985 -7.7769 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 17 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 2 0 + 31 33 1 0 + 33 34 1 0 + 29 35 2 0 + 35 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 2 0 + 38 40 2 0 + 38 41 1 0 + 28 42 1 0 + 25 43 2 0 + 43 44 1 0 + 23 45 1 0 + 45 46 2 0 + 45 47 2 0 + 45 48 1 0 + 15 49 1 0 + 49 50 2 0 + 49 51 2 0 + 49 52 1 0 + 8 3 2 0 + 32 9 1 0 + 33 11 2 0 + 18 13 1 0 + 43 21 1 0 + 37 27 1 0 + 1 53 1 0 + 1 54 1 0 + 2 55 1 0 + 2 56 1 0 + 4 57 1 0 + 5 58 1 0 + 7 59 1 0 + 8 60 1 0 + 10 61 1 0 + 12 62 1 0 + 12 63 1 0 + 14 64 1 0 + 16 65 1 0 + 19 66 1 0 + 20 67 1 0 + 20 68 1 0 + 22 69 1 0 + 24 70 1 0 + 26 71 1 0 + 26 72 1 0 + 30 73 1 0 + 30 74 1 0 + 32 75 1 0 + 34 76 1 0 + 35 77 1 0 + 37 78 1 0 + 41 79 1 0 + 42 80 1 0 + 44 81 1 0 + 48 82 1 0 + 52 83 1 0 +M END diff --git a/structures_3d/VCEDELROVQADTL-UHFFFAOYSA-N.xyz b/structures_3d/VCEDELROVQADTL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bad8049b4d922c602539526ee67ae86f526111f3 --- /dev/null +++ b/structures_3d/VCEDELROVQADTL-UHFFFAOYSA-N.xyz @@ -0,0 +1,85 @@ +83 + +N -8.551837 -1.950182 2.021874 +C -8.206761 -0.631726 1.513956 +C -6.866449 -0.651816 0.820632 +C -5.761519 -0.027786 1.396195 +C -4.520263 -0.039700 0.747538 +C -4.357491 -0.666141 -0.497782 +C -5.465040 -1.309099 -1.058945 +C -6.705352 -1.306558 -0.406808 +C -3.063614 -0.593035 -1.196840 +C -2.255012 -1.724887 -1.404336 +C -0.986406 -1.618374 -2.005096 +C -0.122004 -2.854981 -2.143291 +C 0.628907 -3.206082 -0.876216 +C 0.076976 -4.180295 -0.026881 +C 0.727285 -4.529371 1.155633 +C 1.916595 -3.902231 1.530873 +C 2.481364 -2.906860 0.709936 +C 1.835190 -2.587116 -0.496835 +O 2.433991 -1.637861 -1.278558 +C 3.784301 -2.265413 1.146849 +C 3.911795 -0.750634 1.145058 +C 5.132942 -0.213016 0.688687 +C 5.341684 1.167613 0.653700 +C 4.345637 2.048509 1.067149 +C 3.118146 1.547016 1.524021 +C 1.997965 2.524913 1.840715 +C 1.387660 3.132364 0.589006 +C 0.492329 2.422531 -0.236152 +C 0.034386 2.942116 -1.458228 +C -0.826566 2.211532 -2.486841 +C -1.304410 0.800905 -2.206949 +C -2.573187 0.656299 -1.617563 +C -0.527544 -0.350798 -2.407421 +O 0.736306 -0.288358 -2.937927 +C 0.419925 4.257748 -1.797491 +C 1.251650 4.996899 -0.952242 +C 1.744668 4.440785 0.222093 +S 1.609074 6.683127 -1.353089 +O 2.247247 7.305016 -0.210129 +O 0.419721 7.268898 -1.945945 +O 2.736665 6.602286 -2.505650 +O 0.042604 1.201325 0.179630 +C 2.933854 0.151685 1.584400 +O 1.709235 -0.267161 2.037508 +S 6.839858 1.826041 -0.011778 +O 6.519076 2.993935 -0.819479 +O 7.635444 0.740002 -0.551044 +O 7.662286 2.358260 1.277145 +S 0.012390 -5.757466 2.212130 +O -1.426576 -5.616165 2.172739 +O 0.728754 -5.768524 3.470027 +O 0.335768 -7.156474 1.474252 +H -7.871281 -2.210458 2.743222 +H -9.457908 -1.910319 2.489016 +H -8.187662 0.083882 2.350057 +H -8.969575 -0.285042 0.819110 +H -5.847048 0.485810 2.350246 +H -3.678399 0.468743 1.213918 +H -5.381849 -1.810896 -2.015195 +H -7.550398 -1.816733 -0.864826 +H -2.606949 -2.693815 -1.050943 +H -0.758360 -3.698912 -2.442850 +H 0.584319 -2.761119 -2.978775 +H -0.866353 -4.660321 -0.286974 +H 2.412317 -4.193798 2.461906 +H 1.845147 -1.358305 -2.009738 +H 4.014128 -2.581408 2.175678 +H 4.563943 -2.706142 0.512130 +H 5.918475 -0.881589 0.335714 +H 4.506829 3.125593 0.996766 +H 1.202501 2.066621 2.446572 +H 2.400796 3.318872 2.490172 +H -1.701691 2.852594 -2.675743 +H -0.284607 2.210967 -3.446032 +H -3.177476 1.546401 -1.432532 +H 0.833317 0.552512 -3.421339 +H 0.051465 4.702151 -2.721012 +H 2.403421 5.030933 0.866236 +H 3.126369 7.502487 -2.616206 +H 0.807215 0.662250 0.477233 +H 1.747845 -1.212498 2.248871 +H 8.608314 2.426722 1.003642 +H -0.398490 -7.776873 1.689449 diff --git a/structures_3d/VDFVNEFVBPFDSB-UHFFFAOYSA-N.pdb b/structures_3d/VDFVNEFVBPFDSB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ee8994d2bb238211f62cfa094e639124733b5b8a --- /dev/null +++ b/structures_3d/VDFVNEFVBPFDSB-UHFFFAOYSA-N.pdb @@ -0,0 +1,20 @@ +HETATM 1 C1 UNL 1 0.132 1.292 -0.096 1.00 0.00 C +HETATM 2 C2 UNL 1 1.217 0.228 -0.016 1.00 0.00 C +HETATM 3 C3 UNL 1 0.593 -1.156 0.087 1.00 0.00 C +HETATM 4 O1 UNL 1 -0.645 -1.163 -0.613 1.00 0.00 O +HETATM 5 C4 UNL 1 -1.586 -0.297 0.021 1.00 0.00 C +HETATM 6 O2 UNL 1 -1.006 0.853 0.635 1.00 0.00 O +HETATM 7 H1 UNL 1 -0.155 1.494 -1.135 1.00 0.00 H +HETATM 8 H2 UNL 1 0.488 2.233 0.335 1.00 0.00 H +HETATM 9 H3 UNL 1 1.864 0.393 0.853 1.00 0.00 H +HETATM 10 H4 UNL 1 1.857 0.305 -0.902 1.00 0.00 H +HETATM 11 H5 UNL 1 1.254 -1.906 -0.358 1.00 0.00 H +HETATM 12 H6 UNL 1 0.425 -1.443 1.132 1.00 0.00 H +HETATM 13 H7 UNL 1 -2.126 -0.860 0.790 1.00 0.00 H +HETATM 14 H8 UNL 1 -2.313 0.028 -0.730 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 5 +CONECT 5 6 13 14 +END diff --git a/structures_3d/VDFVNEFVBPFDSB-UHFFFAOYSA-N.sdf b/structures_3d/VDFVNEFVBPFDSB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e1b1d182c9fbcc9c1f7a1f813761159daae1c7a0 --- /dev/null +++ b/structures_3d/VDFVNEFVBPFDSB-UHFFFAOYSA-N.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 0.1323 1.2915 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2166 0.2280 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5933 -1.1555 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6448 -1.1628 -0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5862 -0.2973 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0060 0.8534 0.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1553 1.4941 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4879 2.2325 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8641 0.3927 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8572 0.3047 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2543 -1.9060 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4255 -1.4435 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1262 -0.8596 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3128 0.0277 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 1 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 5 13 1 0 + 5 14 1 0 +M END diff --git a/structures_3d/VDFVNEFVBPFDSB-UHFFFAOYSA-N.xyz b/structures_3d/VDFVNEFVBPFDSB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d415e993d91d442665159267aabda2a2c61fb1e1 --- /dev/null +++ b/structures_3d/VDFVNEFVBPFDSB-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C 0.132280 1.291522 -0.096193 +C 1.216640 0.228003 -0.016225 +C 0.593306 -1.155544 0.086518 +O -0.644803 -1.162770 -0.612993 +C -1.586209 -0.297262 0.021152 +O -1.006000 0.853402 0.635007 +H -0.155278 1.494127 -1.135227 +H 0.487932 2.232501 0.335113 +H 1.864126 0.392743 0.852510 +H 1.857231 0.304653 -0.902141 +H 1.254258 -1.906009 -0.358341 +H 0.425471 -1.443488 1.131626 +H -2.126198 -0.859594 0.789684 +H -2.312755 0.027715 -0.730490 diff --git a/structures_3d/VDVJGIYXDVPQLP-UHFFFAOYSA-N.pdb b/structures_3d/VDVJGIYXDVPQLP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..658f2a62f5117f9a023b9385a377a0e2d5b16d44 --- /dev/null +++ b/structures_3d/VDVJGIYXDVPQLP-UHFFFAOYSA-N.pdb @@ -0,0 +1,29 @@ +HETATM 1 C1 UNL 1 -3.020 0.832 -0.411 1.00 0.00 C +HETATM 2 O1 UNL 1 -2.754 -0.579 -0.267 1.00 0.00 O +HETATM 3 C2 UNL 1 -1.398 -0.577 -0.172 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.868 0.691 -0.249 1.00 0.00 C +HETATM 5 O2 UNL 1 -1.827 1.644 -0.401 1.00 0.00 O +HETATM 6 C4 UNL 1 0.489 0.921 -0.175 1.00 0.00 C +HETATM 7 C5 UNL 1 1.329 -0.190 -0.017 1.00 0.00 C +HETATM 8 C6 UNL 1 0.782 -1.491 0.061 1.00 0.00 C +HETATM 9 C7 UNL 1 -0.600 -1.690 -0.017 1.00 0.00 C +HETATM 10 C8 UNL 1 2.802 -0.048 0.073 1.00 0.00 C +HETATM 11 O3 UNL 1 3.598 -0.959 0.210 1.00 0.00 O +HETATM 12 O4 UNL 1 3.210 1.230 -0.013 1.00 0.00 O +HETATM 13 H1 UNL 1 -3.546 0.994 -1.359 1.00 0.00 H +HETATM 14 H2 UNL 1 -3.669 1.152 0.411 1.00 0.00 H +HETATM 15 H3 UNL 1 0.879 1.932 -0.238 1.00 0.00 H +HETATM 16 H4 UNL 1 1.439 -2.351 0.184 1.00 0.00 H +HETATM 17 H5 UNL 1 -1.030 -2.684 0.041 1.00 0.00 H +HETATM 18 H6 UNL 1 4.185 1.172 0.060 1.00 0.00 H +CONECT 1 2 5 13 14 +CONECT 2 3 +CONECT 3 4 4 9 +CONECT 4 5 6 +CONECT 6 7 7 15 +CONECT 7 8 10 +CONECT 8 9 9 16 +CONECT 9 17 +CONECT 10 11 11 12 +CONECT 12 18 +END diff --git a/structures_3d/VDVJGIYXDVPQLP-UHFFFAOYSA-N.sdf b/structures_3d/VDVJGIYXDVPQLP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ac989c96dd7bf5147695bc772f78f3d211c70c2e --- /dev/null +++ b/structures_3d/VDVJGIYXDVPQLP-UHFFFAOYSA-N.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -3.0199 0.8318 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7540 -0.5790 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3978 -0.5769 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8682 0.6907 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8269 1.6436 -0.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4894 0.9215 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3291 -0.1902 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7818 -1.4909 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6004 -1.6900 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8022 -0.0482 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5982 -0.9585 0.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2096 1.2299 -0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5461 0.9942 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6694 1.1524 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8785 1.9315 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4390 -2.3507 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0305 -2.6836 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1854 1.1725 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 7 10 1 0 + 10 11 2 0 + 10 12 1 0 + 5 1 1 0 + 9 3 1 0 + 1 13 1 0 + 1 14 1 0 + 6 15 1 0 + 8 16 1 0 + 9 17 1 0 + 12 18 1 0 +M END diff --git a/structures_3d/VDVJGIYXDVPQLP-UHFFFAOYSA-N.xyz b/structures_3d/VDVJGIYXDVPQLP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..93de006d834d2fb96d70890a8e8ce17307aea749 --- /dev/null +++ b/structures_3d/VDVJGIYXDVPQLP-UHFFFAOYSA-N.xyz @@ -0,0 +1,20 @@ +18 + +C -3.019889 0.831768 -0.411342 +O -2.754020 -0.578989 -0.266751 +C -1.397841 -0.576921 -0.172457 +C -0.868172 0.690743 -0.248840 +O -1.826920 1.643577 -0.400781 +C 0.489414 0.921485 -0.174882 +C 1.329091 -0.190187 -0.017043 +C 0.781839 -1.490892 0.061067 +C -0.600419 -1.689964 -0.017439 +C 2.802203 -0.048236 0.072895 +O 3.598191 -0.958507 0.209686 +O 3.209625 1.229905 -0.012934 +H -3.546096 0.994162 -1.359058 +H -3.669425 1.152367 0.411306 +H 0.878524 1.931541 -0.238036 +H 1.438963 -2.350734 0.183684 +H -1.030494 -2.683603 0.041394 +H 4.185425 1.172485 0.060173 diff --git a/structures_3d/VEQPNABPJHWNSG-UHFFFAOYSA-N.pdb b/structures_3d/VEQPNABPJHWNSG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8cf2ce2dc0f1d919ecfa3567bb9a12de60664cd6 --- /dev/null +++ b/structures_3d/VEQPNABPJHWNSG-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 NI1 UNL 1 0.000 0.000 0.000 1.00 0.00 NI2+ +END diff --git a/structures_3d/VEQPNABPJHWNSG-UHFFFAOYSA-N.sdf b/structures_3d/VEQPNABPJHWNSG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9cc4e98dd337ee5e1af77c40956f3adf77a222f5 --- /dev/null +++ b/structures_3d/VEQPNABPJHWNSG-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Ni 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 2 +M END diff --git a/structures_3d/VEQPNABPJHWNSG-UHFFFAOYSA-N.xyz b/structures_3d/VEQPNABPJHWNSG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8edbee9102c4989928c8da1947e763e08365b56f --- /dev/null +++ b/structures_3d/VEQPNABPJHWNSG-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Ni 0.000000 0.000000 0.000000 diff --git a/structures_3d/VEXZGXHMUGYJMC-UHFFFAOYSA-M.pdb b/structures_3d/VEXZGXHMUGYJMC-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..820ef224c9c53d5d9c5ec1bd3071f6b745e8e99d --- /dev/null +++ b/structures_3d/VEXZGXHMUGYJMC-UHFFFAOYSA-M.pdb @@ -0,0 +1,2 @@ +HETATM 1 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +END diff --git a/structures_3d/VEXZGXHMUGYJMC-UHFFFAOYSA-M.sdf b/structures_3d/VEXZGXHMUGYJMC-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ad1f125295418df2091e8624fce1e7ef952be6b2 --- /dev/null +++ b/structures_3d/VEXZGXHMUGYJMC-UHFFFAOYSA-M.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/VEXZGXHMUGYJMC-UHFFFAOYSA-M.xyz b/structures_3d/VEXZGXHMUGYJMC-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7d9d8ad4dd74afbc00f97307dd244ffcee7c6601 --- /dev/null +++ b/structures_3d/VEXZGXHMUGYJMC-UHFFFAOYSA-M.xyz @@ -0,0 +1,3 @@ +1 + +Cl 0.000000 0.000000 0.000000 diff --git a/structures_3d/VFTFKUDGYRBSAL-UHFFFAOYSA-N.pdb b/structures_3d/VFTFKUDGYRBSAL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2edcef9d86ac1c988836184903f411ad952f15a4 --- /dev/null +++ b/structures_3d/VFTFKUDGYRBSAL-UHFFFAOYSA-N.pdb @@ -0,0 +1,50 @@ +HETATM 1 C1 UNL 1 -0.684 2.207 -0.924 1.00 0.00 C +HETATM 2 C2 UNL 1 0.661 2.865 -0.599 1.00 0.00 C +HETATM 3 O1 UNL 1 1.286 2.404 0.603 1.00 0.00 O +HETATM 4 C3 UNL 1 1.595 1.011 0.662 1.00 0.00 C +HETATM 5 C4 UNL 1 2.682 0.589 -0.329 1.00 0.00 C +HETATM 6 O2 UNL 1 3.092 -0.766 -0.150 1.00 0.00 O +HETATM 7 C5 UNL 1 2.199 -1.730 -0.721 1.00 0.00 C +HETATM 8 C6 UNL 1 1.707 -2.693 0.362 1.00 0.00 C +HETATM 9 O3 UNL 1 0.577 -2.143 1.047 1.00 0.00 O +HETATM 10 C7 UNL 1 -0.671 -2.579 0.496 1.00 0.00 C +HETATM 11 C8 UNL 1 -1.797 -1.705 1.046 1.00 0.00 C +HETATM 12 O4 UNL 1 -1.877 -0.504 0.267 1.00 0.00 O +HETATM 13 C9 UNL 1 -2.713 0.475 0.894 1.00 0.00 C +HETATM 14 C10 UNL 1 -2.821 1.723 0.014 1.00 0.00 C +HETATM 15 O5 UNL 1 -1.636 2.520 0.095 1.00 0.00 O +HETATM 16 H1 UNL 1 -1.058 2.607 -1.873 1.00 0.00 H +HETATM 17 H2 UNL 1 -0.568 1.127 -1.036 1.00 0.00 H +HETATM 18 H3 UNL 1 1.356 2.750 -1.437 1.00 0.00 H +HETATM 19 H4 UNL 1 0.504 3.940 -0.458 1.00 0.00 H +HETATM 20 H5 UNL 1 0.689 0.413 0.549 1.00 0.00 H +HETATM 21 H6 UNL 1 1.951 0.805 1.678 1.00 0.00 H +HETATM 22 H7 UNL 1 3.564 1.219 -0.168 1.00 0.00 H +HETATM 23 H8 UNL 1 2.380 0.754 -1.369 1.00 0.00 H +HETATM 24 H9 UNL 1 2.788 -2.291 -1.454 1.00 0.00 H +HETATM 25 H10 UNL 1 1.363 -1.252 -1.244 1.00 0.00 H +HETATM 26 H11 UNL 1 2.491 -2.850 1.110 1.00 0.00 H +HETATM 27 H12 UNL 1 1.448 -3.667 -0.070 1.00 0.00 H +HETATM 28 H13 UNL 1 -0.825 -3.618 0.804 1.00 0.00 H +HETATM 29 H14 UNL 1 -0.643 -2.520 -0.598 1.00 0.00 H +HETATM 30 H15 UNL 1 -2.754 -2.229 0.952 1.00 0.00 H +HETATM 31 H16 UNL 1 -1.610 -1.460 2.097 1.00 0.00 H +HETATM 32 H17 UNL 1 -2.284 0.739 1.867 1.00 0.00 H +HETATM 33 H18 UNL 1 -3.710 0.044 1.035 1.00 0.00 H +HETATM 34 H19 UNL 1 -3.046 1.467 -1.028 1.00 0.00 H +HETATM 35 H20 UNL 1 -3.636 2.347 0.396 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 18 19 +CONECT 3 4 +CONECT 4 5 20 21 +CONECT 5 6 22 23 +CONECT 6 7 +CONECT 7 8 24 25 +CONECT 8 9 26 27 +CONECT 9 10 +CONECT 10 11 28 29 +CONECT 11 12 30 31 +CONECT 12 13 +CONECT 13 14 32 33 +CONECT 14 15 34 35 +END diff --git a/structures_3d/VFTFKUDGYRBSAL-UHFFFAOYSA-N.sdf b/structures_3d/VFTFKUDGYRBSAL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..665e945707a95b54f92dc550654fd09c01dd6f9c --- /dev/null +++ b/structures_3d/VFTFKUDGYRBSAL-UHFFFAOYSA-N.sdf @@ -0,0 +1,75 @@ + + RDKit 3D + + 35 35 0 0 0 0 0 0 0 0999 V2000 + -0.6837 2.2074 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6613 2.8649 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2863 2.4035 0.6033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5947 1.0105 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6819 0.5890 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0917 -0.7662 -0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1992 -1.7302 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7071 -2.6932 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5773 -2.1426 1.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6714 -2.5792 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7969 -1.7050 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8770 -0.5038 0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7129 0.4745 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8210 1.7228 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6358 2.5197 0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0578 2.6073 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5679 1.1273 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3556 2.7503 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5035 3.9400 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6885 0.4135 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9506 0.8048 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5643 1.2187 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3803 0.7543 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7883 -2.2912 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3634 -1.2517 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4908 -2.8495 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4478 -3.6669 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8253 -3.6185 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6429 -2.5198 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7540 -2.2287 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6095 -1.4597 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2842 0.7394 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7104 0.0440 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0464 1.4675 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6357 2.3469 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 1 1 0 + 1 16 1 0 + 1 17 1 0 + 2 18 1 0 + 2 19 1 0 + 4 20 1 0 + 4 21 1 0 + 5 22 1 0 + 5 23 1 0 + 7 24 1 0 + 7 25 1 0 + 8 26 1 0 + 8 27 1 0 + 10 28 1 0 + 10 29 1 0 + 11 30 1 0 + 11 31 1 0 + 13 32 1 0 + 13 33 1 0 + 14 34 1 0 + 14 35 1 0 +M END diff --git a/structures_3d/VFTFKUDGYRBSAL-UHFFFAOYSA-N.xyz b/structures_3d/VFTFKUDGYRBSAL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..51a6c10e1db6ffd6a710a532e973ce244dee814e --- /dev/null +++ b/structures_3d/VFTFKUDGYRBSAL-UHFFFAOYSA-N.xyz @@ -0,0 +1,37 @@ +35 + +C -0.683717 2.207434 -0.923583 +C 0.661341 2.864921 -0.598649 +O 1.286295 2.403513 0.603257 +C 1.594666 1.010524 0.661682 +C 2.681897 0.588954 -0.328921 +O 3.091687 -0.766233 -0.150199 +C 2.199239 -1.730193 -0.721440 +C 1.707091 -2.693228 0.361893 +O 0.577349 -2.142594 1.047354 +C -0.671432 -2.579187 0.495551 +C -1.796937 -1.704993 1.045677 +O -1.876962 -0.503849 0.266968 +C -2.712914 0.474528 0.893835 +C -2.821003 1.722786 0.014220 +O -1.635827 2.519682 0.094692 +H -1.057772 2.607289 -1.872921 +H -0.567878 1.127349 -1.035695 +H 1.355624 2.750302 -1.436939 +H 0.503520 3.939999 -0.458347 +H 0.688528 0.413456 0.549013 +H 1.950552 0.804796 1.677903 +H 3.564340 1.218745 -0.168402 +H 2.380345 0.754322 -1.369158 +H 2.788349 -2.291168 -1.454000 +H 1.363372 -1.251731 -1.243815 +H 2.490814 -2.849520 1.110316 +H 1.447844 -3.666883 -0.069689 +H -0.825271 -3.618475 0.804450 +H -0.642896 -2.519845 -0.598310 +H -2.754047 -2.228703 0.952156 +H -1.609522 -1.459724 2.097216 +H -2.284217 0.739398 1.866873 +H -3.710371 0.043956 1.035239 +H -3.046408 1.467482 -1.027748 +H -3.635682 2.346889 0.395616 diff --git a/structures_3d/VGGSQFUCUMXWEO-UHFFFAOYSA-N.pdb b/structures_3d/VGGSQFUCUMXWEO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..10216b5e798771fff7661254da899e4e02ab252f --- /dev/null +++ b/structures_3d/VGGSQFUCUMXWEO-UHFFFAOYSA-N.pdb @@ -0,0 +1,9 @@ +HETATM 1 C1 UNL 1 -0.652 0.017 0.146 1.00 0.00 C +HETATM 2 C2 UNL 1 0.652 -0.017 -0.146 1.00 0.00 C +HETATM 3 H1 UNL 1 -1.257 -0.884 0.111 1.00 0.00 H +HETATM 4 H2 UNL 1 -1.139 0.946 0.425 1.00 0.00 H +HETATM 5 H3 UNL 1 1.139 -0.946 -0.425 1.00 0.00 H +HETATM 6 H4 UNL 1 1.257 0.884 -0.111 1.00 0.00 H +CONECT 1 2 2 3 4 +CONECT 2 5 6 +END diff --git a/structures_3d/VGGSQFUCUMXWEO-UHFFFAOYSA-N.sdf b/structures_3d/VGGSQFUCUMXWEO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c922a79086ce7a0791e6af2bbeaf277b8ae60f7a --- /dev/null +++ b/structures_3d/VGGSQFUCUMXWEO-UHFFFAOYSA-N.sdf @@ -0,0 +1,16 @@ + + RDKit 3D + + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.6516 0.0169 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6516 -0.0169 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2566 -0.8836 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1388 0.9459 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1388 -0.9459 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2566 0.8836 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 2 5 1 0 + 2 6 1 0 +M END diff --git a/structures_3d/VGGSQFUCUMXWEO-UHFFFAOYSA-N.xyz b/structures_3d/VGGSQFUCUMXWEO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5cbfd8ed752f45b389b234bc1c6afeec413c5111 --- /dev/null +++ b/structures_3d/VGGSQFUCUMXWEO-UHFFFAOYSA-N.xyz @@ -0,0 +1,8 @@ +6 + +C -0.651551 0.016949 0.145862 +C 0.651551 -0.016949 -0.145863 +H -1.256633 -0.883593 0.111345 +H -1.138841 0.945907 0.424928 +H 1.138841 -0.945908 -0.424926 +H 1.256633 0.883594 -0.111347 diff --git a/structures_3d/VGTPCRGMBIAPIM-UHFFFAOYSA-M.pdb b/structures_3d/VGTPCRGMBIAPIM-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..33baf91214149f13ff600e857f7f9c6b18eaf0be --- /dev/null +++ b/structures_3d/VGTPCRGMBIAPIM-UHFFFAOYSA-M.pdb @@ -0,0 +1,6 @@ +HETATM 1 C1 UNL 1 -2.589 1.053 0.390 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.117 1.962 -0.154 1.00 0.00 N +HETATM 3 S1 UNL 1 -3.322 -0.357 1.232 1.00 0.00 S1- +HETATM 4 NA1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 NA1+ +CONECT 1 2 2 2 3 +END diff --git a/structures_3d/VGTPCRGMBIAPIM-UHFFFAOYSA-M.sdf b/structures_3d/VGTPCRGMBIAPIM-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5f0fefcd04b22a4d185b01f09e6a5ba0ddc7a3b1 --- /dev/null +++ b/structures_3d/VGTPCRGMBIAPIM-UHFFFAOYSA-M.sdf @@ -0,0 +1,12 @@ + + RDKit 3D + + 4 2 0 0 0 0 0 0 0 0999 V2000 + -2.5895 1.0530 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1169 1.9625 -0.1536 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3222 -0.3569 1.2319 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Na 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 3 0 + 1 3 1 0 +M CHG 2 3 -1 4 1 +M END diff --git a/structures_3d/VGTPCRGMBIAPIM-UHFFFAOYSA-M.xyz b/structures_3d/VGTPCRGMBIAPIM-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6323b8fdd605de4ae490b29b9fadbc5806b219a2 --- /dev/null +++ b/structures_3d/VGTPCRGMBIAPIM-UHFFFAOYSA-M.xyz @@ -0,0 +1,6 @@ +4 + +C -2.589493 1.053011 0.389688 +N -2.116859 1.962463 -0.153556 +S -3.322222 -0.356911 1.231872 +Na -4.990559 0.713629 -2.431906 diff --git a/structures_3d/VHEWBIRUCVJFQJ-UHFFFAOYSA-N.pdb b/structures_3d/VHEWBIRUCVJFQJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9491eacf93bbb07f1945b5a9dbf1a89a31332e5c --- /dev/null +++ b/structures_3d/VHEWBIRUCVJFQJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,110 @@ +HETATM 1 N1 UNL 1 -2.977 -5.444 1.666 1.00 0.00 N +HETATM 2 C1 UNL 1 -3.136 -4.775 0.380 1.00 0.00 C +HETATM 3 C2 UNL 1 -2.316 -3.485 0.354 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.491 -2.746 -0.975 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.560 -1.537 -1.125 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.764 -0.429 -0.081 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.708 0.691 -0.267 1.00 0.00 C +HETATM 8 O1 UNL 1 0.247 0.607 -1.038 1.00 0.00 O +HETATM 9 N2 UNL 1 -0.811 1.736 0.630 1.00 0.00 N +HETATM 10 C7 UNL 1 0.091 2.877 0.580 1.00 0.00 C +HETATM 11 C8 UNL 1 1.490 2.577 1.136 1.00 0.00 C +HETATM 12 O2 UNL 1 2.437 3.338 0.961 1.00 0.00 O +HETATM 13 N3 UNL 1 1.577 1.421 1.878 1.00 0.00 N +HETATM 14 C9 UNL 1 2.844 0.883 2.343 1.00 0.00 C +HETATM 15 C10 UNL 1 3.454 -0.170 1.406 1.00 0.00 C +HETATM 16 O3 UNL 1 4.472 -0.785 1.720 1.00 0.00 O +HETATM 17 N4 UNL 1 2.771 -0.386 0.225 1.00 0.00 N +HETATM 18 C11 UNL 1 3.387 -1.087 -0.904 1.00 0.00 C +HETATM 19 C12 UNL 1 3.905 -2.503 -0.613 1.00 0.00 C +HETATM 20 O4 UNL 1 4.726 -3.125 -1.272 1.00 0.00 O +HETATM 21 O5 UNL 1 3.249 -3.129 0.391 1.00 0.00 O +HETATM 22 C13 UNL 1 4.364 -0.229 -1.734 1.00 0.00 C +HETATM 23 C14 UNL 1 5.530 0.393 -1.006 1.00 0.00 C +HETATM 24 C15 UNL 1 5.468 1.731 -0.583 1.00 0.00 C +HETATM 25 C16 UNL 1 6.536 2.307 0.105 1.00 0.00 C +HETATM 26 C17 UNL 1 7.669 1.550 0.374 1.00 0.00 C +HETATM 27 C18 UNL 1 7.756 0.226 -0.042 1.00 0.00 C +HETATM 28 C19 UNL 1 6.688 -0.350 -0.735 1.00 0.00 C +HETATM 29 O6 UNL 1 8.686 2.147 1.059 1.00 0.00 O +HETATM 30 N5 UNL 1 -3.125 0.104 -0.146 1.00 0.00 N +HETATM 31 C20 UNL 1 -3.734 0.734 0.911 1.00 0.00 C +HETATM 32 O7 UNL 1 -3.140 0.972 1.963 1.00 0.00 O +HETATM 33 C21 UNL 1 -5.199 1.153 0.661 1.00 0.00 C +HETATM 34 C22 UNL 1 -5.295 2.562 0.058 1.00 0.00 C +HETATM 35 C23 UNL 1 -4.556 2.788 -1.264 1.00 0.00 C +HETATM 36 S1 UNL 1 -4.904 1.563 -2.572 1.00 0.00 S +HETATM 37 C24 UNL 1 -6.634 1.977 -2.914 1.00 0.00 C +HETATM 38 N6 UNL 1 -5.934 1.129 1.944 1.00 0.00 N +HETATM 39 H1 UNL 1 -1.996 -5.666 1.821 1.00 0.00 H +HETATM 40 H2 UNL 1 -3.469 -6.337 1.644 1.00 0.00 H +HETATM 41 H3 UNL 1 -4.196 -4.551 0.223 1.00 0.00 H +HETATM 42 H4 UNL 1 -2.812 -5.446 -0.423 1.00 0.00 H +HETATM 43 H5 UNL 1 -1.254 -3.717 0.505 1.00 0.00 H +HETATM 44 H6 UNL 1 -2.631 -2.840 1.183 1.00 0.00 H +HETATM 45 H7 UNL 1 -2.283 -3.438 -1.800 1.00 0.00 H +HETATM 46 H8 UNL 1 -3.536 -2.433 -1.089 1.00 0.00 H +HETATM 47 H9 UNL 1 -0.521 -1.888 -1.088 1.00 0.00 H +HETATM 48 H10 UNL 1 -1.705 -1.119 -2.130 1.00 0.00 H +HETATM 49 H11 UNL 1 -1.598 -0.830 0.926 1.00 0.00 H +HETATM 50 H12 UNL 1 -1.545 1.706 1.341 1.00 0.00 H +HETATM 51 H13 UNL 1 -0.356 3.684 1.170 1.00 0.00 H +HETATM 52 H14 UNL 1 0.197 3.194 -0.464 1.00 0.00 H +HETATM 53 H15 UNL 1 0.764 0.820 1.912 1.00 0.00 H +HETATM 54 H16 UNL 1 3.571 1.690 2.472 1.00 0.00 H +HETATM 55 H17 UNL 1 2.651 0.405 3.308 1.00 0.00 H +HETATM 56 H18 UNL 1 2.055 0.290 -0.021 1.00 0.00 H +HETATM 57 H19 UNL 1 2.533 -1.281 -1.571 1.00 0.00 H +HETATM 58 H20 UNL 1 3.733 -3.973 0.492 1.00 0.00 H +HETATM 59 H21 UNL 1 3.790 0.583 -2.201 1.00 0.00 H +HETATM 60 H22 UNL 1 4.756 -0.816 -2.574 1.00 0.00 H +HETATM 61 H23 UNL 1 4.581 2.333 -0.772 1.00 0.00 H +HETATM 62 H24 UNL 1 6.475 3.340 0.437 1.00 0.00 H +HETATM 63 H25 UNL 1 8.636 -0.374 0.166 1.00 0.00 H +HETATM 64 H26 UNL 1 6.762 -1.389 -1.051 1.00 0.00 H +HETATM 65 H27 UNL 1 9.363 1.475 1.244 1.00 0.00 H +HETATM 66 H28 UNL 1 -3.567 0.165 -1.061 1.00 0.00 H +HETATM 67 H29 UNL 1 -5.673 0.416 0.006 1.00 0.00 H +HETATM 68 H30 UNL 1 -6.353 2.820 -0.081 1.00 0.00 H +HETATM 69 H31 UNL 1 -4.902 3.293 0.777 1.00 0.00 H +HETATM 70 H32 UNL 1 -4.786 3.786 -1.652 1.00 0.00 H +HETATM 71 H33 UNL 1 -3.475 2.772 -1.086 1.00 0.00 H +HETATM 72 H34 UNL 1 -6.729 3.036 -3.167 1.00 0.00 H +HETATM 73 H35 UNL 1 -7.264 1.741 -2.053 1.00 0.00 H +HETATM 74 H36 UNL 1 -6.982 1.385 -3.765 1.00 0.00 H +HETATM 75 H37 UNL 1 -5.884 0.183 2.329 1.00 0.00 H +HETATM 76 H38 UNL 1 -5.410 1.694 2.618 1.00 0.00 H +CONECT 1 2 39 40 +CONECT 2 3 41 42 +CONECT 3 4 43 44 +CONECT 4 5 45 46 +CONECT 5 6 47 48 +CONECT 6 7 30 49 +CONECT 7 8 8 9 +CONECT 9 10 50 +CONECT 10 11 51 52 +CONECT 11 12 12 13 +CONECT 13 14 53 +CONECT 14 15 54 55 +CONECT 15 16 16 17 +CONECT 17 18 56 +CONECT 18 19 22 57 +CONECT 19 20 20 21 +CONECT 21 58 +CONECT 22 23 59 60 +CONECT 23 24 28 28 +CONECT 24 25 25 61 +CONECT 25 26 62 +CONECT 26 27 27 29 +CONECT 27 28 63 +CONECT 28 64 +CONECT 29 65 +CONECT 30 31 66 +CONECT 31 32 32 33 +CONECT 33 34 38 67 +CONECT 34 35 68 69 +CONECT 35 36 70 71 +CONECT 36 37 +CONECT 37 72 73 74 +CONECT 38 75 76 +END diff --git a/structures_3d/VHEWBIRUCVJFQJ-UHFFFAOYSA-N.sdf b/structures_3d/VHEWBIRUCVJFQJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..163c87622d087f08bfd11df4733cb489333e0023 --- /dev/null +++ b/structures_3d/VHEWBIRUCVJFQJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,157 @@ + + RDKit 3D + + 76 76 0 0 0 0 0 0 0 0999 V2000 + -2.9773 -5.4442 1.6656 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1360 -4.7750 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3163 -3.4849 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4913 -2.7460 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5602 -1.5370 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7643 -0.4291 -0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7083 0.6912 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2471 0.6074 -1.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8111 1.7356 0.6299 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0911 2.8771 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4903 2.5770 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4372 3.3379 0.9614 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5771 1.4210 1.8783 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8440 0.8833 2.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4541 -0.1705 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4725 -0.7846 1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7713 -0.3857 0.2249 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3870 -1.0868 -0.9044 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.9046 -2.5027 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7264 -3.1250 -1.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2491 -3.1294 0.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3643 -0.2290 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5302 0.3933 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4675 1.7310 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5358 2.3070 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6687 1.5504 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7555 0.2259 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6877 -0.3501 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6862 2.1466 1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1248 0.1040 -0.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7344 0.7340 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1400 0.9723 1.9634 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1991 1.1535 0.6607 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.2953 2.5619 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5559 2.7878 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9039 1.5626 -2.5716 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6345 1.9767 -2.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9344 1.1286 1.9440 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9956 -5.6655 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4688 -6.3367 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1962 -4.5508 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8124 -5.4458 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2544 -3.7174 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6312 -2.8403 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2826 -3.4383 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5357 -2.4335 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5212 -1.8878 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7046 -1.1187 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5985 -0.8299 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5446 1.7064 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3561 3.6838 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1968 3.1939 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7640 0.8199 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5709 1.6904 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6505 0.4046 3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0554 0.2899 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5332 -1.2813 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7331 -3.9731 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7899 0.5827 -2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7561 -0.8157 -2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5808 2.3328 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4754 3.3402 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6364 -0.3737 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7622 -1.3887 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3628 1.4748 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5669 0.1654 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6734 0.4156 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3533 2.8199 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9019 3.2935 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7856 3.7861 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4752 2.7720 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7293 3.0355 -3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2642 1.7414 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9825 1.3851 -3.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8844 0.1830 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4100 1.6940 2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 18 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 26 29 1 0 + 6 30 1 0 + 30 31 1 0 + 31 32 2 0 + 31 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 33 38 1 0 + 28 23 2 0 + 1 39 1 0 + 1 40 1 0 + 2 41 1 0 + 2 42 1 0 + 3 43 1 0 + 3 44 1 0 + 4 45 1 0 + 4 46 1 0 + 5 47 1 0 + 5 48 1 0 + 6 49 1 1 + 9 50 1 0 + 10 51 1 0 + 10 52 1 0 + 13 53 1 0 + 14 54 1 0 + 14 55 1 0 + 17 56 1 0 + 18 57 1 6 + 21 58 1 0 + 22 59 1 0 + 22 60 1 0 + 24 61 1 0 + 25 62 1 0 + 27 63 1 0 + 28 64 1 0 + 29 65 1 0 + 30 66 1 0 + 33 67 1 6 + 34 68 1 0 + 34 69 1 0 + 35 70 1 0 + 35 71 1 0 + 37 72 1 0 + 37 73 1 0 + 37 74 1 0 + 38 75 1 0 + 38 76 1 0 +M END diff --git a/structures_3d/VHEWBIRUCVJFQJ-UHFFFAOYSA-N.xyz b/structures_3d/VHEWBIRUCVJFQJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ada3baa061a88417709301fc70a1fe373e3e3a7c --- /dev/null +++ b/structures_3d/VHEWBIRUCVJFQJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,78 @@ +76 + +N -2.977332 -5.444156 1.665582 +C -3.135988 -4.774969 0.380054 +C -2.316282 -3.484931 0.353735 +C -2.491252 -2.746011 -0.974592 +C -1.560220 -1.537034 -1.125398 +C -1.764315 -0.429080 -0.080974 +C -0.708265 0.691231 -0.266633 +O 0.247074 0.607392 -1.037590 +N -0.811078 1.735589 0.629950 +C 0.091116 2.877080 0.580042 +C 1.490336 2.576960 1.135897 +O 2.437241 3.337941 0.961421 +N 1.577052 1.421045 1.878333 +C 2.844024 0.883286 2.343174 +C 3.454071 -0.170458 1.406373 +O 4.472470 -0.784611 1.720246 +N 2.771324 -0.385698 0.224937 +C 3.386984 -1.086761 -0.904416 +C 3.904635 -2.502657 -0.613000 +O 4.726448 -3.125046 -1.271874 +O 3.249091 -3.129415 0.391424 +C 4.364296 -0.228987 -1.734271 +C 5.530172 0.393256 -1.006440 +C 5.467507 1.730982 -0.583275 +C 6.535831 2.307027 0.105409 +C 7.668685 1.550431 0.374036 +C 7.755533 0.225851 -0.042065 +C 6.687655 -0.350120 -0.735154 +O 8.686152 2.146628 1.059048 +N -3.124765 0.103958 -0.145768 +C -3.734445 0.733957 0.911451 +O -3.140011 0.972271 1.963388 +C -5.199067 1.153482 0.660681 +C -5.295274 2.561908 0.057754 +C -4.555916 2.787805 -1.264046 +S -4.903934 1.562647 -2.571573 +C -6.634476 1.976737 -2.914288 +N -5.934444 1.128638 1.943966 +H -1.995570 -5.665527 1.820818 +H -3.468769 -6.336681 1.644286 +H -4.196153 -4.550834 0.222672 +H -2.812401 -5.445804 -0.422551 +H -1.254366 -3.717430 0.504844 +H -2.631152 -2.840300 1.183354 +H -2.282627 -3.438305 -1.800230 +H -3.535745 -2.433453 -1.088603 +H -0.521153 -1.887750 -1.088016 +H -1.704583 -1.118681 -2.130192 +H -1.598480 -0.829918 0.926160 +H -1.544578 1.706381 1.340857 +H -0.356052 3.683756 1.169579 +H 0.196838 3.193877 -0.463931 +H 0.764046 0.819908 1.912271 +H 3.570878 1.690440 2.471826 +H 2.650534 0.404639 3.308453 +H 2.055434 0.289946 -0.021162 +H 2.533167 -1.281259 -1.570691 +H 3.733122 -3.973133 0.491849 +H 3.789888 0.582666 -2.200867 +H 4.756089 -0.815729 -2.574472 +H 4.580842 2.332759 -0.772023 +H 6.475366 3.340183 0.436942 +H 8.636413 -0.373701 0.165988 +H 6.762187 -1.388698 -1.051251 +H 9.362828 1.474790 1.244030 +H -3.566879 0.165425 -1.061033 +H -5.673415 0.415622 0.005540 +H -6.353331 2.819877 -0.080718 +H -4.901875 3.293491 0.776817 +H -4.785576 3.786125 -1.651607 +H -3.475156 2.772035 -1.086479 +H -6.729328 3.035525 -3.167007 +H -7.264227 1.741406 -2.052909 +H -6.982483 1.385100 -3.764586 +H -5.884388 0.183037 2.328545 +H -5.409974 1.694047 2.617956 diff --git a/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-N.pdb b/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4142b18076b46ec2098bd30d7dd89a328d3bf027 --- /dev/null +++ b/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,29 @@ +HETATM 1 C1 UNL 1 -0.179 0.037 -0.444 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.237 -0.925 0.104 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.620 -0.732 -0.522 1.00 0.00 C +HETATM 4 N1 UNL 1 -3.216 0.561 -0.204 1.00 0.00 N +HETATM 5 C4 UNL 1 1.203 -0.269 0.139 1.00 0.00 C +HETATM 6 C5 UNL 1 2.260 0.689 -0.410 1.00 0.00 C +HETATM 7 N2 UNL 1 3.568 0.373 0.150 1.00 0.00 N +HETATM 8 H1 UNL 1 -0.449 1.072 -0.202 1.00 0.00 H +HETATM 9 H2 UNL 1 -0.142 -0.042 -1.537 1.00 0.00 H +HETATM 10 H3 UNL 1 -0.917 -1.957 -0.090 1.00 0.00 H +HETATM 11 H4 UNL 1 -1.305 -0.818 1.194 1.00 0.00 H +HETATM 12 H5 UNL 1 -2.562 -0.843 -1.610 1.00 0.00 H +HETATM 13 H6 UNL 1 -3.289 -1.518 -0.157 1.00 0.00 H +HETATM 14 H7 UNL 1 -3.214 0.699 0.806 1.00 0.00 H +HETATM 15 H8 UNL 1 -2.650 1.311 -0.595 1.00 0.00 H +HETATM 16 H9 UNL 1 1.480 -1.303 -0.101 1.00 0.00 H +HETATM 17 H10 UNL 1 1.162 -0.191 1.233 1.00 0.00 H +HETATM 18 H11 UNL 1 2.310 0.609 -1.501 1.00 0.00 H +HETATM 19 H12 UNL 1 1.999 1.724 -0.162 1.00 0.00 H +HETATM 20 H13 UNL 1 4.254 1.046 -0.190 1.00 0.00 H +HETATM 21 H14 UNL 1 3.544 0.477 1.164 1.00 0.00 H +CONECT 1 2 5 8 9 +CONECT 2 3 10 11 +CONECT 3 4 12 13 +CONECT 4 14 15 +CONECT 5 6 16 17 +CONECT 6 7 18 19 +CONECT 7 20 21 +END diff --git a/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-N.sdf b/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..678a0fc5ce8260b0171e585bc71095322d0e2bc9 --- /dev/null +++ b/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 21 20 0 0 0 0 0 0 0 0999 V2000 + -0.1790 0.0374 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2368 -0.9253 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6202 -0.7316 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2159 0.5607 -0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2032 -0.2687 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2596 0.6890 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5678 0.3726 0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4491 1.0717 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1416 -0.0422 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9168 -1.9569 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3048 -0.8180 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5618 -0.8427 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2894 -1.5183 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2142 0.6993 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6498 1.3114 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4804 -1.3030 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1624 -0.1913 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3097 0.6092 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9990 1.7239 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2535 1.0456 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5437 0.4773 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 +M END diff --git a/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-N.xyz b/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a5fd1cf2b9d7353f0a167388d1547062b6a33ff7 --- /dev/null +++ b/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C -0.179030 0.037441 -0.444115 +C -1.236777 -0.925326 0.103569 +C -2.620176 -0.731574 -0.522188 +N -3.215949 0.560655 -0.203780 +C 1.203236 -0.268716 0.138935 +C 2.259609 0.688999 -0.409889 +N 3.567757 0.372624 0.150015 +H -0.449082 1.071673 -0.202032 +H -0.141579 -0.042202 -1.537293 +H -0.916761 -1.956908 -0.089732 +H -1.304796 -0.817989 1.193507 +H -2.561836 -0.842707 -1.610426 +H -3.289356 -1.518332 -0.157080 +H -3.214241 0.699333 0.805953 +H -2.649768 1.311435 -0.594707 +H 1.480449 -1.302989 -0.101382 +H 1.162413 -0.191338 1.232857 +H 2.309669 0.609180 -1.501073 +H 1.998983 1.723879 -0.162354 +H 4.253535 1.045584 -0.190167 +H 3.543702 0.477277 1.163572 diff --git a/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-P.pdb b/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-P.pdb new file mode 100644 index 0000000000000000000000000000000000000000..698cca5de528bed225805fd7d80254c188355452 --- /dev/null +++ b/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-P.pdb @@ -0,0 +1,31 @@ +HETATM 1 N1 UNL 1 -3.080 0.603 -0.165 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 -2.249 -0.558 0.237 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.172 -0.839 -0.810 1.00 0.00 C +HETATM 4 C3 UNL 1 0.138 -0.036 -0.679 1.00 0.00 C +HETATM 5 C4 UNL 1 0.979 -0.433 0.547 1.00 0.00 C +HETATM 6 C5 UNL 1 2.496 -0.334 0.343 1.00 0.00 C +HETATM 7 N2 UNL 1 2.937 1.062 0.130 1.00 0.00 N1+ +HETATM 8 H1 UNL 1 -3.562 0.433 -1.061 1.00 0.00 H +HETATM 9 H2 UNL 1 -3.830 0.769 0.524 1.00 0.00 H +HETATM 10 H3 UNL 1 -2.558 1.482 -0.255 1.00 0.00 H +HETATM 11 H4 UNL 1 -1.835 -0.338 1.224 1.00 0.00 H +HETATM 12 H5 UNL 1 -2.939 -1.404 0.315 1.00 0.00 H +HETATM 13 H6 UNL 1 -0.918 -1.906 -0.761 1.00 0.00 H +HETATM 14 H7 UNL 1 -1.583 -0.674 -1.815 1.00 0.00 H +HETATM 15 H8 UNL 1 -0.076 1.039 -0.654 1.00 0.00 H +HETATM 16 H9 UNL 1 0.723 -0.221 -1.589 1.00 0.00 H +HETATM 17 H10 UNL 1 0.761 -1.474 0.815 1.00 0.00 H +HETATM 18 H11 UNL 1 0.677 0.178 1.407 1.00 0.00 H +HETATM 19 H12 UNL 1 3.026 -0.694 1.230 1.00 0.00 H +HETATM 20 H13 UNL 1 2.825 -0.910 -0.527 1.00 0.00 H +HETATM 21 H14 UNL 1 2.566 1.482 -0.732 1.00 0.00 H +HETATM 22 H15 UNL 1 2.710 1.677 0.923 1.00 0.00 H +HETATM 23 H16 UNL 1 3.965 1.093 0.038 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 19 20 +CONECT 7 21 22 23 +END diff --git a/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-P.sdf b/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-P.sdf new file mode 100644 index 0000000000000000000000000000000000000000..df423ef56a9df5d0993ce617bd953429fa411920 --- /dev/null +++ b/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-P.sdf @@ -0,0 +1,51 @@ + + RDKit 3D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + -3.0803 0.6031 -0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2493 -0.5576 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1720 -0.8388 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1377 -0.0356 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9794 -0.4328 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4964 -0.3342 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9370 1.0620 0.1297 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5621 0.4331 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8301 0.7693 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5581 1.4825 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8353 -0.3376 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9389 -1.4035 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9182 -1.9056 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5832 -0.6742 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0755 1.0391 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7225 -0.2206 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7610 -1.4740 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6773 0.1778 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0263 -0.6941 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8250 -0.9103 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5656 1.4816 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7098 1.6774 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9652 1.0930 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 7 23 1 0 +M CHG 2 1 1 7 1 +M END diff --git a/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-P.xyz b/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-P.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a0dc04b4834102795b9b7a77cf30dd4eb5c91439 --- /dev/null +++ b/structures_3d/VHRGRCVQAFMJIZ-UHFFFAOYSA-P.xyz @@ -0,0 +1,25 @@ +23 + +N -3.080312 0.603138 -0.164973 +C -2.249314 -0.557586 0.236959 +C -1.172015 -0.838817 -0.810413 +C 0.137696 -0.035599 -0.678823 +C 0.979383 -0.432776 0.546949 +C 2.496416 -0.334174 0.342879 +N 2.936969 1.062007 0.129713 +H -3.562075 0.433055 -1.061088 +H -3.830134 0.769280 0.524206 +H -2.558107 1.482497 -0.255437 +H -1.835326 -0.337590 1.224488 +H -2.938939 -1.403538 0.314561 +H -0.918217 -1.905572 -0.761183 +H -1.583196 -0.674230 -1.814577 +H -0.075534 1.039097 -0.653953 +H 0.722519 -0.220573 -1.588548 +H 0.760974 -1.474008 0.814627 +H 0.677276 0.177800 1.406520 +H 3.026334 -0.694092 1.230039 +H 2.824973 -0.910323 -0.527398 +H 2.565644 1.481602 -0.731964 +H 2.709791 1.677445 0.922504 +H 3.965194 1.092955 0.037834 diff --git a/structures_3d/VHWAJVIBOZZURP-UHFFFAOYSA-N.pdb b/structures_3d/VHWAJVIBOZZURP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..edf735760ce550acfd15c2154c44bd8257c8c615 --- /dev/null +++ b/structures_3d/VHWAJVIBOZZURP-UHFFFAOYSA-N.pdb @@ -0,0 +1,152 @@ +HETATM 1 C1 UNL 1 5.666 -7.170 0.801 1.00 0.00 C +HETATM 2 C2 UNL 1 4.562 -6.275 1.412 1.00 0.00 C +HETATM 3 C3 UNL 1 3.203 -6.861 0.969 1.00 0.00 C +HETATM 4 C4 UNL 1 4.690 -6.369 2.946 1.00 0.00 C +HETATM 5 C5 UNL 1 4.670 -4.800 0.996 1.00 0.00 C +HETATM 6 C6 UNL 1 3.665 -3.879 1.346 1.00 0.00 C +HETATM 7 C7 UNL 1 3.730 -2.529 0.970 1.00 0.00 C +HETATM 8 C8 UNL 1 4.831 -2.055 0.238 1.00 0.00 C +HETATM 9 C9 UNL 1 5.857 -2.946 -0.080 1.00 0.00 C +HETATM 10 C10 UNL 1 5.775 -4.296 0.297 1.00 0.00 C +HETATM 11 N1 UNL 1 4.851 -0.710 -0.207 1.00 0.00 N +HETATM 12 C11 UNL 1 5.966 0.033 -0.542 1.00 0.00 C +HETATM 13 O1 UNL 1 7.119 -0.296 -0.302 1.00 0.00 O +HETATM 14 N2 UNL 1 5.581 1.200 -1.182 1.00 0.00 N +HETATM 15 C12 UNL 1 6.397 2.303 -1.499 1.00 0.00 C +HETATM 16 C13 UNL 1 5.913 3.225 -2.441 1.00 0.00 C +HETATM 17 C14 UNL 1 6.659 4.364 -2.765 1.00 0.00 C +HETATM 18 C15 UNL 1 7.871 4.625 -2.126 1.00 0.00 C +HETATM 19 C16 UNL 1 8.363 3.702 -1.202 1.00 0.00 C +HETATM 20 C17 UNL 1 7.629 2.547 -0.886 1.00 0.00 C +HETATM 21 O2 UNL 1 8.493 5.784 -2.505 1.00 0.00 O +HETATM 22 C18 UNL 1 9.389 6.339 -1.533 1.00 0.00 C +HETATM 23 C19 UNL 1 2.689 -1.649 1.433 1.00 0.00 C +HETATM 24 C20 UNL 1 1.889 -0.892 1.914 1.00 0.00 C +HETATM 25 C21 UNL 1 1.008 0.025 2.566 1.00 0.00 C +HETATM 26 N3 UNL 1 0.002 0.500 1.807 1.00 0.00 N +HETATM 27 C22 UNL 1 -0.821 1.395 2.395 1.00 0.00 C +HETATM 28 C23 UNL 1 -0.691 1.829 3.706 1.00 0.00 C +HETATM 29 C24 UNL 1 0.348 1.311 4.473 1.00 0.00 C +HETATM 30 C25 UNL 1 1.221 0.396 3.889 1.00 0.00 C +HETATM 31 C26 UNL 1 -1.873 1.888 1.562 1.00 0.00 C +HETATM 32 C27 UNL 1 -2.762 2.297 0.862 1.00 0.00 C +HETATM 33 C28 UNL 1 -3.819 2.783 0.022 1.00 0.00 C +HETATM 34 C29 UNL 1 -4.878 1.954 -0.395 1.00 0.00 C +HETATM 35 C30 UNL 1 -5.859 2.508 -1.216 1.00 0.00 C +HETATM 36 C31 UNL 1 -5.792 3.853 -1.608 1.00 0.00 C +HETATM 37 C32 UNL 1 -4.733 4.692 -1.220 1.00 0.00 C +HETATM 38 C33 UNL 1 -3.745 4.127 -0.406 1.00 0.00 C +HETATM 39 C34 UNL 1 -4.695 6.153 -1.700 1.00 0.00 C +HETATM 40 C35 UNL 1 -4.603 6.188 -3.242 1.00 0.00 C +HETATM 41 C36 UNL 1 -3.495 6.956 -1.152 1.00 0.00 C +HETATM 42 C37 UNL 1 -5.977 6.891 -1.246 1.00 0.00 C +HETATM 43 N4 UNL 1 -4.943 0.614 0.060 1.00 0.00 N +HETATM 44 C38 UNL 1 -5.788 -0.384 -0.393 1.00 0.00 C +HETATM 45 O3 UNL 1 -6.497 -0.296 -1.388 1.00 0.00 O +HETATM 46 N5 UNL 1 -5.714 -1.488 0.446 1.00 0.00 N +HETATM 47 C39 UNL 1 -6.423 -2.703 0.328 1.00 0.00 C +HETATM 48 C40 UNL 1 -6.290 -3.633 1.369 1.00 0.00 C +HETATM 49 C41 UNL 1 -6.973 -4.856 1.321 1.00 0.00 C +HETATM 50 C42 UNL 1 -7.795 -5.170 0.238 1.00 0.00 C +HETATM 51 C43 UNL 1 -7.927 -4.252 -0.800 1.00 0.00 C +HETATM 52 C44 UNL 1 -7.242 -3.027 -0.752 1.00 0.00 C +HETATM 53 O4 UNL 1 -8.395 -6.397 0.311 1.00 0.00 O +HETATM 54 C45 UNL 1 -9.338 -6.719 -0.712 1.00 0.00 C +HETATM 55 H1 UNL 1 5.520 -8.215 1.079 1.00 0.00 H +HETATM 56 H2 UNL 1 6.664 -6.884 1.157 1.00 0.00 H +HETATM 57 H3 UNL 1 5.661 -7.124 -0.290 1.00 0.00 H +HETATM 58 H4 UNL 1 3.060 -6.750 -0.112 1.00 0.00 H +HETATM 59 H5 UNL 1 2.359 -6.374 1.468 1.00 0.00 H +HETATM 60 H6 UNL 1 3.147 -7.930 1.202 1.00 0.00 H +HETATM 61 H7 UNL 1 5.643 -5.952 3.290 1.00 0.00 H +HETATM 62 H8 UNL 1 3.889 -5.822 3.459 1.00 0.00 H +HETATM 63 H9 UNL 1 4.642 -7.411 3.280 1.00 0.00 H +HETATM 64 H10 UNL 1 2.808 -4.207 1.926 1.00 0.00 H +HETATM 65 H11 UNL 1 6.732 -2.629 -0.644 1.00 0.00 H +HETATM 66 H12 UNL 1 6.609 -4.933 0.017 1.00 0.00 H +HETATM 67 H13 UNL 1 4.027 -0.159 -0.026 1.00 0.00 H +HETATM 68 H14 UNL 1 4.686 1.150 -1.665 1.00 0.00 H +HETATM 69 H15 UNL 1 4.956 3.069 -2.937 1.00 0.00 H +HETATM 70 H16 UNL 1 6.260 5.063 -3.490 1.00 0.00 H +HETATM 71 H17 UNL 1 9.321 3.843 -0.710 1.00 0.00 H +HETATM 72 H18 UNL 1 8.041 1.858 -0.150 1.00 0.00 H +HETATM 73 H19 UNL 1 9.638 7.352 -1.868 1.00 0.00 H +HETATM 74 H20 UNL 1 8.913 6.416 -0.549 1.00 0.00 H +HETATM 75 H21 UNL 1 10.318 5.753 -1.487 1.00 0.00 H +HETATM 76 H22 UNL 1 -1.384 2.547 4.129 1.00 0.00 H +HETATM 77 H23 UNL 1 0.482 1.623 5.507 1.00 0.00 H +HETATM 78 H24 UNL 1 2.053 -0.010 4.455 1.00 0.00 H +HETATM 79 H25 UNL 1 -6.714 1.926 -1.552 1.00 0.00 H +HETATM 80 H26 UNL 1 -6.584 4.232 -2.247 1.00 0.00 H +HETATM 81 H27 UNL 1 -2.894 4.717 -0.070 1.00 0.00 H +HETATM 82 H28 UNL 1 -3.722 5.638 -3.593 1.00 0.00 H +HETATM 83 H29 UNL 1 -5.483 5.746 -3.722 1.00 0.00 H +HETATM 84 H30 UNL 1 -4.522 7.217 -3.612 1.00 0.00 H +HETATM 85 H31 UNL 1 -2.539 6.517 -1.467 1.00 0.00 H +HETATM 86 H32 UNL 1 -3.508 7.991 -1.527 1.00 0.00 H +HETATM 87 H33 UNL 1 -3.515 6.998 -0.058 1.00 0.00 H +HETATM 88 H34 UNL 1 -6.089 6.859 -0.153 1.00 0.00 H +HETATM 89 H35 UNL 1 -6.890 6.456 -1.679 1.00 0.00 H +HETATM 90 H36 UNL 1 -5.958 7.947 -1.545 1.00 0.00 H +HETATM 91 H37 UNL 1 -4.184 0.313 0.652 1.00 0.00 H +HETATM 92 H38 UNL 1 -5.204 -1.358 1.306 1.00 0.00 H +HETATM 93 H39 UNL 1 -5.657 -3.425 2.224 1.00 0.00 H +HETATM 94 H40 UNL 1 -6.856 -5.572 2.140 1.00 0.00 H +HETATM 95 H41 UNL 1 -8.551 -4.453 -1.661 1.00 0.00 H +HETATM 96 H42 UNL 1 -7.375 -2.349 -1.587 1.00 0.00 H +HETATM 97 H43 UNL 1 -8.882 -6.699 -1.704 1.00 0.00 H +HETATM 98 H44 UNL 1 -9.677 -7.740 -0.532 1.00 0.00 H +HETATM 99 H45 UNL 1 -10.211 -6.061 -0.662 1.00 0.00 H +CONECT 1 2 55 56 57 +CONECT 2 3 4 5 +CONECT 3 58 59 60 +CONECT 4 61 62 63 +CONECT 5 6 6 10 +CONECT 6 7 64 +CONECT 7 8 8 23 +CONECT 8 9 11 +CONECT 9 10 10 65 +CONECT 10 66 +CONECT 11 12 67 +CONECT 12 13 13 14 +CONECT 14 15 68 +CONECT 15 16 20 20 +CONECT 16 17 17 69 +CONECT 17 18 70 +CONECT 18 19 19 21 +CONECT 19 20 71 +CONECT 20 72 +CONECT 21 22 +CONECT 22 73 74 75 +CONECT 23 24 24 24 +CONECT 24 25 +CONECT 25 26 30 30 +CONECT 26 27 27 +CONECT 27 28 31 +CONECT 28 29 29 76 +CONECT 29 30 77 +CONECT 30 78 +CONECT 31 32 32 32 +CONECT 32 33 +CONECT 33 34 34 38 +CONECT 34 35 43 +CONECT 35 36 36 79 +CONECT 36 37 80 +CONECT 37 38 38 39 +CONECT 38 81 +CONECT 39 40 41 42 +CONECT 40 82 83 84 +CONECT 41 85 86 87 +CONECT 42 88 89 90 +CONECT 43 44 91 +CONECT 44 45 45 46 +CONECT 46 47 92 +CONECT 47 48 52 52 +CONECT 48 49 49 93 +CONECT 49 50 94 +CONECT 50 51 51 53 +CONECT 51 52 95 +CONECT 52 96 +CONECT 53 54 +CONECT 54 97 98 99 +END diff --git a/structures_3d/VHWAJVIBOZZURP-UHFFFAOYSA-N.sdf b/structures_3d/VHWAJVIBOZZURP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..82e9494bb97970b5b8587193b47216d050149a15 --- /dev/null +++ b/structures_3d/VHWAJVIBOZZURP-UHFFFAOYSA-N.sdf @@ -0,0 +1,207 @@ + + RDKit 3D + + 99103 0 0 0 0 0 0 0 0999 V2000 + 5.6661 -7.1697 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5623 -6.2753 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2032 -6.8610 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6895 -6.3689 2.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6703 -4.8005 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6649 -3.8794 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7297 -2.5290 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8311 -2.0552 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8569 -2.9463 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7751 -4.2962 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8511 -0.7105 -0.2066 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9662 0.0332 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1188 -0.2963 -0.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5814 1.2005 -1.1818 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3973 2.3034 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9126 3.2248 -2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6588 4.3638 -2.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8713 4.6254 -2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3630 3.7015 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6290 2.5471 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4926 5.7838 -2.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3889 6.3392 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6888 -1.6485 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8891 -0.8915 1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0083 0.0249 2.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0023 0.5003 1.8069 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8209 1.3951 2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6908 1.8291 3.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3481 1.3108 4.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2213 0.3956 3.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8733 1.8881 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7622 2.2965 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8193 2.7825 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8785 1.9540 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8593 2.5084 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7915 3.8528 -1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7331 4.6923 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7448 4.1266 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6951 6.1526 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6026 6.1876 -3.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4952 6.9556 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9767 6.8911 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9433 0.6136 0.0597 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7884 -0.3845 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4972 -0.2961 -1.3881 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7135 -1.4884 0.4462 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4231 -2.7031 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2900 -3.6329 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9729 -4.8558 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7953 -5.1700 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9269 -4.2523 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2419 -3.0273 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3954 -6.3972 0.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3375 -6.7186 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5199 -8.2153 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6637 -6.8836 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6611 -7.1239 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0597 -6.7502 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3590 -6.3738 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1467 -7.9296 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6431 -5.9520 3.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8892 -5.8220 3.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6419 -7.4111 3.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8080 -4.2071 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7321 -2.6292 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6092 -4.9335 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0273 -0.1593 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6862 1.1504 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9557 3.0689 -2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2597 5.0631 -3.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3205 3.8431 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0407 1.8584 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6379 7.3523 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9129 6.4158 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3179 5.7535 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3842 2.5469 4.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4817 1.6230 5.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0530 -0.0100 4.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7140 1.9260 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5838 4.2317 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8936 4.7170 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7215 5.6383 -3.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4831 5.7458 -3.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5219 7.2168 -3.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5394 6.5170 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5076 7.9908 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5145 6.9977 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0890 6.8587 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8897 6.4557 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9581 7.9466 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1843 0.3135 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2038 -1.3583 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6567 -3.4247 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8558 -5.5717 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5514 -4.4526 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3751 -2.3485 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8818 -6.6992 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6765 -7.7404 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2105 -6.0606 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 7 23 1 0 + 23 24 3 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 27 31 1 0 + 31 32 3 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 2 0 + 37 39 1 0 + 39 40 1 0 + 39 41 1 0 + 39 42 1 0 + 34 43 1 0 + 43 44 1 0 + 44 45 2 0 + 44 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 49 50 1 0 + 50 51 2 0 + 51 52 1 0 + 50 53 1 0 + 53 54 1 0 + 10 5 1 0 + 20 15 2 0 + 30 25 2 0 + 38 33 1 0 + 52 47 2 0 + 1 55 1 0 + 1 56 1 0 + 1 57 1 0 + 3 58 1 0 + 3 59 1 0 + 3 60 1 0 + 4 61 1 0 + 4 62 1 0 + 4 63 1 0 + 6 64 1 0 + 9 65 1 0 + 10 66 1 0 + 11 67 1 0 + 14 68 1 0 + 16 69 1 0 + 17 70 1 0 + 19 71 1 0 + 20 72 1 0 + 22 73 1 0 + 22 74 1 0 + 22 75 1 0 + 28 76 1 0 + 29 77 1 0 + 30 78 1 0 + 35 79 1 0 + 36 80 1 0 + 38 81 1 0 + 40 82 1 0 + 40 83 1 0 + 40 84 1 0 + 41 85 1 0 + 41 86 1 0 + 41 87 1 0 + 42 88 1 0 + 42 89 1 0 + 42 90 1 0 + 43 91 1 0 + 46 92 1 0 + 48 93 1 0 + 49 94 1 0 + 51 95 1 0 + 52 96 1 0 + 54 97 1 0 + 54 98 1 0 + 54 99 1 0 +M END diff --git a/structures_3d/VHWAJVIBOZZURP-UHFFFAOYSA-N.xyz b/structures_3d/VHWAJVIBOZZURP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..931e00de583a54ba1d2aef554e9315711e256aff --- /dev/null +++ b/structures_3d/VHWAJVIBOZZURP-UHFFFAOYSA-N.xyz @@ -0,0 +1,101 @@ +99 + +C 5.666069 -7.169711 0.800964 +C 4.562319 -6.275309 1.412090 +C 3.203181 -6.861014 0.969121 +C 4.689519 -6.368869 2.945758 +C 4.670271 -4.800457 0.995952 +C 3.664924 -3.879406 1.345748 +C 3.729723 -2.529013 0.970109 +C 4.831120 -2.055221 0.237657 +C 5.856852 -2.946327 -0.080368 +C 5.775063 -4.296219 0.297180 +N 4.851106 -0.710470 -0.206556 +C 5.966197 0.033215 -0.541966 +O 7.118762 -0.296297 -0.301880 +N 5.581402 1.200488 -1.181842 +C 6.397292 2.303392 -1.499199 +C 5.912637 3.224844 -2.440808 +C 6.658794 4.363817 -2.764603 +C 7.871278 4.625355 -2.126437 +C 8.363005 3.701536 -1.201856 +C 7.629035 2.547068 -0.885530 +O 8.492598 5.783768 -2.504627 +C 9.388868 6.339190 -1.533234 +C 2.688820 -1.648512 1.433340 +C 1.889119 -0.891503 1.914032 +C 1.008339 0.024920 2.565928 +N 0.002288 0.500345 1.806919 +C -0.820932 1.395136 2.394526 +C -0.690775 1.829115 3.705739 +C 0.348141 1.310830 4.472855 +C 1.221261 0.395594 3.889361 +C -1.873320 1.888131 1.562295 +C -2.762219 2.296511 0.862058 +C -3.819333 2.782536 0.021529 +C -4.878473 1.954000 -0.395069 +C -5.859271 2.508353 -1.216303 +C -5.791512 3.852764 -1.607789 +C -4.733111 4.692339 -1.219543 +C -3.744761 4.126558 -0.406032 +C -4.695143 6.152644 -1.700262 +C -4.602553 6.187580 -3.242121 +C -3.495182 6.955582 -1.152396 +C -5.976703 6.891078 -1.246188 +N -4.943299 0.613572 0.059680 +C -5.788364 -0.384458 -0.392854 +O -6.497155 -0.296069 -1.388095 +N -5.713504 -1.488403 0.446158 +C -6.423127 -2.703073 0.327543 +C -6.289965 -3.632938 1.368588 +C -6.972923 -4.855768 1.321246 +C -7.795316 -5.170005 0.237669 +C -7.926921 -4.252262 -0.799544 +C -7.241909 -3.027263 -0.751812 +O -8.395431 -6.397238 0.310563 +C -9.337542 -6.718634 -0.711797 +H 5.519928 -8.215252 1.078804 +H 6.663701 -6.883554 1.156956 +H 5.661116 -7.123944 -0.290387 +H 3.059658 -6.750178 -0.112483 +H 2.359047 -6.373799 1.467787 +H 3.146651 -7.929595 1.201734 +H 5.643137 -5.952035 3.290432 +H 3.889204 -5.821971 3.459373 +H 4.641887 -7.411095 3.279796 +H 2.807953 -4.207148 1.925864 +H 6.732053 -2.629210 -0.644284 +H 6.609229 -4.933494 0.017480 +H 4.027315 -0.159312 -0.026441 +H 4.686163 1.150424 -1.665180 +H 4.955717 3.068887 -2.936751 +H 6.259685 5.063054 -3.489747 +H 9.320504 3.843070 -0.709526 +H 8.040682 1.858389 -0.150112 +H 9.637854 7.352323 -1.868262 +H 8.912935 6.415788 -0.548745 +H 10.317860 5.753486 -1.487205 +H -1.384207 2.546888 4.129176 +H 0.481737 1.623013 5.507181 +H 2.053016 -0.010043 4.455066 +H -6.714000 1.925954 -1.551836 +H -6.583801 4.231662 -2.247374 +H -2.893585 4.717021 -0.070470 +H -3.721533 5.638343 -3.593045 +H -5.483140 5.745803 -3.721877 +H -4.521890 7.216836 -3.611776 +H -2.539424 6.517040 -1.467291 +H -3.507605 7.990779 -1.526517 +H -3.514501 6.997670 -0.057550 +H -6.088964 6.858680 -0.152886 +H -6.889691 6.455703 -1.679467 +H -5.958124 7.946649 -1.544858 +H -4.184275 0.313487 0.651771 +H -5.203760 -1.358307 1.306441 +H -5.656687 -3.424727 2.224421 +H -6.855834 -5.571739 2.139975 +H -8.551390 -4.452600 -1.661398 +H -7.375091 -2.348544 -1.587007 +H -8.881755 -6.699181 -1.704246 +H -9.676507 -7.740426 -0.531595 +H -10.210508 -6.060615 -0.661879 diff --git a/structures_3d/VICYBMUVWHJEFT-UHFFFAOYSA-N.pdb b/structures_3d/VICYBMUVWHJEFT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5699e128cbca20f0c3ba73fea65420d9a74220ad --- /dev/null +++ b/structures_3d/VICYBMUVWHJEFT-UHFFFAOYSA-N.pdb @@ -0,0 +1,67 @@ +HETATM 1 C1 UNL 1 7.288 0.976 0.314 1.00 0.00 C +HETATM 2 C2 UNL 1 6.776 -0.314 -0.311 1.00 0.00 C +HETATM 3 C3 UNL 1 5.852 -1.111 0.615 1.00 0.00 C +HETATM 4 C4 UNL 1 4.354 -0.866 0.394 1.00 0.00 C +HETATM 5 C5 UNL 1 3.900 0.560 0.707 1.00 0.00 C +HETATM 6 C6 UNL 1 2.375 0.715 0.741 1.00 0.00 C +HETATM 7 C7 UNL 1 1.712 0.451 -0.614 1.00 0.00 C +HETATM 8 C8 UNL 1 0.224 0.816 -0.640 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.631 -0.054 0.284 1.00 0.00 C +HETATM 10 C10 UNL 1 -2.120 0.277 0.136 1.00 0.00 C +HETATM 11 C11 UNL 1 -2.977 -0.606 1.042 1.00 0.00 C +HETATM 12 C12 UNL 1 -4.421 -0.145 1.264 1.00 0.00 C +HETATM 13 N1 UNL 1 -5.371 -0.211 0.055 1.00 0.00 N1+ +HETATM 14 C13 UNL 1 -5.217 -1.503 -0.736 1.00 0.00 C +HETATM 15 C14 UNL 1 -6.808 -0.162 0.601 1.00 0.00 C +HETATM 16 C15 UNL 1 -5.204 0.988 -0.873 1.00 0.00 C +HETATM 17 H1 UNL 1 7.975 1.479 -0.375 1.00 0.00 H +HETATM 18 H2 UNL 1 7.835 0.770 1.240 1.00 0.00 H +HETATM 19 H3 UNL 1 6.478 1.671 0.545 1.00 0.00 H +HETATM 20 H4 UNL 1 7.650 -0.935 -0.543 1.00 0.00 H +HETATM 21 H5 UNL 1 6.282 -0.100 -1.265 1.00 0.00 H +HETATM 22 H6 UNL 1 6.030 -2.178 0.427 1.00 0.00 H +HETATM 23 H7 UNL 1 6.111 -0.939 1.666 1.00 0.00 H +HETATM 24 H8 UNL 1 4.103 -1.119 -0.643 1.00 0.00 H +HETATM 25 H9 UNL 1 3.801 -1.567 1.031 1.00 0.00 H +HETATM 26 H10 UNL 1 4.296 0.859 1.685 1.00 0.00 H +HETATM 27 H11 UNL 1 4.310 1.254 -0.035 1.00 0.00 H +HETATM 28 H12 UNL 1 2.143 1.737 1.063 1.00 0.00 H +HETATM 29 H13 UNL 1 1.964 0.040 1.501 1.00 0.00 H +HETATM 30 H14 UNL 1 1.828 -0.602 -0.893 1.00 0.00 H +HETATM 31 H15 UNL 1 2.222 1.043 -1.384 1.00 0.00 H +HETATM 32 H16 UNL 1 -0.136 0.705 -1.671 1.00 0.00 H +HETATM 33 H17 UNL 1 0.099 1.873 -0.375 1.00 0.00 H +HETATM 34 H18 UNL 1 -0.466 -1.113 0.051 1.00 0.00 H +HETATM 35 H19 UNL 1 -0.331 0.101 1.326 1.00 0.00 H +HETATM 36 H20 UNL 1 -2.401 0.119 -0.909 1.00 0.00 H +HETATM 37 H21 UNL 1 -2.285 1.334 0.376 1.00 0.00 H +HETATM 38 H22 UNL 1 -2.948 -1.642 0.687 1.00 0.00 H +HETATM 39 H23 UNL 1 -2.507 -0.627 2.035 1.00 0.00 H +HETATM 40 H24 UNL 1 -4.454 0.882 1.646 1.00 0.00 H +HETATM 41 H25 UNL 1 -4.859 -0.797 2.031 1.00 0.00 H +HETATM 42 H26 UNL 1 -5.304 -2.345 -0.044 1.00 0.00 H +HETATM 43 H27 UNL 1 -6.010 -1.544 -1.490 1.00 0.00 H +HETATM 44 H28 UNL 1 -4.242 -1.502 -1.231 1.00 0.00 H +HETATM 45 H29 UNL 1 -6.924 0.759 1.180 1.00 0.00 H +HETATM 46 H30 UNL 1 -6.969 -1.040 1.234 1.00 0.00 H +HETATM 47 H31 UNL 1 -7.504 -0.175 -0.244 1.00 0.00 H +HETATM 48 H32 UNL 1 -5.255 1.902 -0.274 1.00 0.00 H +HETATM 49 H33 UNL 1 -4.251 0.917 -1.393 1.00 0.00 H +HETATM 50 H34 UNL 1 -6.015 0.971 -1.608 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 20 21 +CONECT 3 4 22 23 +CONECT 4 5 24 25 +CONECT 5 6 26 27 +CONECT 6 7 28 29 +CONECT 7 8 30 31 +CONECT 8 9 32 33 +CONECT 9 10 34 35 +CONECT 10 11 36 37 +CONECT 11 12 38 39 +CONECT 12 13 40 41 +CONECT 13 14 15 16 +CONECT 14 42 43 44 +CONECT 15 45 46 47 +CONECT 16 48 49 50 +END diff --git a/structures_3d/VICYBMUVWHJEFT-UHFFFAOYSA-N.sdf b/structures_3d/VICYBMUVWHJEFT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2a0a7f76cc5d8e5c451b54d4fe944c50d7e3270b --- /dev/null +++ b/structures_3d/VICYBMUVWHJEFT-UHFFFAOYSA-N.sdf @@ -0,0 +1,105 @@ + + RDKit 3D + + 50 49 0 0 0 0 0 0 0 0999 V2000 + 7.2884 0.9755 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7760 -0.3140 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8519 -1.1110 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3545 -0.8661 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9005 0.5595 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3754 0.7147 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7120 0.4515 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2242 0.8159 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6307 -0.0540 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1202 0.2769 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9766 -0.6057 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4215 -0.1452 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3714 -0.2114 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2170 -1.5028 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8085 -0.1622 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2044 0.9879 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9747 1.4786 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8349 0.7698 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4785 1.6711 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6502 -0.9352 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2825 -0.0996 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0300 -2.1779 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1109 -0.9386 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1025 -1.1187 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8010 -1.5671 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2959 0.8590 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3104 1.2537 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1428 1.7370 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9643 0.0404 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8279 -0.6021 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2222 1.0425 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1355 0.7054 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0993 1.8728 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4657 -1.1128 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3308 0.1012 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4007 0.1191 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2853 1.3336 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9477 -1.6422 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5069 -0.6272 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4536 0.8819 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8591 -0.7967 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3043 -2.3448 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0097 -1.5445 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2424 -1.5024 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9238 0.7590 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9690 -1.0401 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5040 -0.1745 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2555 1.9020 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2512 0.9169 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0151 0.9712 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 1 0 + 13 16 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 2 20 1 0 + 2 21 1 0 + 3 22 1 0 + 3 23 1 0 + 4 24 1 0 + 4 25 1 0 + 5 26 1 0 + 5 27 1 0 + 6 28 1 0 + 6 29 1 0 + 7 30 1 0 + 7 31 1 0 + 8 32 1 0 + 8 33 1 0 + 9 34 1 0 + 9 35 1 0 + 10 36 1 0 + 10 37 1 0 + 11 38 1 0 + 11 39 1 0 + 12 40 1 0 + 12 41 1 0 + 14 42 1 0 + 14 43 1 0 + 14 44 1 0 + 15 45 1 0 + 15 46 1 0 + 15 47 1 0 + 16 48 1 0 + 16 49 1 0 + 16 50 1 0 +M CHG 1 13 1 +M END diff --git a/structures_3d/VICYBMUVWHJEFT-UHFFFAOYSA-N.xyz b/structures_3d/VICYBMUVWHJEFT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..783c52a658a428b695e6dc4b82b6244d838ca4cc --- /dev/null +++ b/structures_3d/VICYBMUVWHJEFT-UHFFFAOYSA-N.xyz @@ -0,0 +1,52 @@ +50 + +C 7.288389 0.975544 0.314324 +C 6.776039 -0.314047 -0.310634 +C 5.851920 -1.111034 0.614626 +C 4.354499 -0.866087 0.393580 +C 3.900473 0.559543 0.706953 +C 2.375425 0.714678 0.740746 +C 1.712024 0.451464 -0.613738 +C 0.224197 0.815941 -0.640404 +C -0.630739 -0.054035 0.284059 +C -2.120240 0.276850 0.135881 +C -2.976637 -0.605744 1.042126 +C -4.421488 -0.145192 1.263764 +N -5.371429 -0.211416 0.054522 +C -5.217013 -1.502829 -0.736383 +C -6.808475 -0.162238 0.600793 +C -5.204433 0.987852 -0.872620 +H 7.974671 1.478612 -0.374564 +H 7.834918 0.769761 1.240437 +H 6.478472 1.671142 0.544557 +H 7.650213 -0.935157 -0.542603 +H 6.282495 -0.099644 -1.265151 +H 6.030047 -2.177878 0.426519 +H 6.110897 -0.938618 1.666037 +H 4.102505 -1.118698 -0.643047 +H 3.801030 -1.567077 1.030880 +H 4.295917 0.858974 1.685088 +H 4.310419 1.253691 -0.034931 +H 2.142798 1.737044 1.063100 +H 1.964318 0.040430 1.500575 +H 1.827866 -0.602114 -0.892610 +H 2.222225 1.042550 -1.384220 +H -0.135539 0.705376 -1.670981 +H 0.099281 1.872752 -0.374825 +H -0.465690 -1.112846 0.050763 +H -0.330800 0.101167 1.326414 +H -2.400733 0.119114 -0.909110 +H -2.285309 1.333554 0.375942 +H -2.947713 -1.642217 0.687319 +H -2.506937 -0.627178 2.035012 +H -4.453567 0.881898 1.646265 +H -4.859091 -0.796703 2.030695 +H -5.304336 -2.344838 -0.043700 +H -6.009726 -1.544481 -1.489777 +H -4.242428 -1.502390 -1.230661 +H -6.923774 0.759006 1.179768 +H -6.969041 -1.040065 1.234000 +H -7.504030 -0.174517 -0.243902 +H -5.255499 1.901998 -0.274403 +H -4.251225 0.916933 -1.393425 +H -6.015144 0.971170 -1.608056 diff --git a/structures_3d/VJSHHZXHHKEPCT-COPHJLSRSA-J.pdb b/structures_3d/VJSHHZXHHKEPCT-COPHJLSRSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..875ea0fa297abfad2cfb6c0d0464e2b28d3c2df2 --- /dev/null +++ b/structures_3d/VJSHHZXHHKEPCT-COPHJLSRSA-J.pdb @@ -0,0 +1,254 @@ +HETATM 1 O1 UNL 1 7.156 2.374 -2.141 1.00 0.00 O +HETATM 2 C1 UNL 1 6.972 1.300 -1.490 1.00 0.00 C +HETATM 3 N1 UNL 1 5.833 0.417 -1.590 1.00 0.00 N +HETATM 4 C2 UNL 1 4.764 0.936 -2.382 1.00 0.00 C +HETATM 5 C3 UNL 1 6.152 -0.763 -0.825 1.00 0.00 C +HETATM 6 N2 UNL 1 5.429 -0.663 0.443 1.00 0.00 N +HETATM 7 C4 UNL 1 4.171 -0.227 0.960 1.00 0.00 C +HETATM 8 N3 UNL 1 3.050 -0.521 0.089 1.00 0.00 N +HETATM 9 C5 UNL 1 2.807 -0.506 -1.325 1.00 0.00 C +HETATM 10 N4 UNL 1 3.440 0.621 -1.968 1.00 0.00 N +HETATM 11 C6 UNL 1 2.412 1.606 -2.207 1.00 0.00 C +HETATM 12 N5 UNL 1 1.179 1.135 -1.726 1.00 0.00 N +HETATM 13 C7 UNL 1 0.119 2.142 -1.571 1.00 0.00 C +HETATM 14 N6 UNL 1 -1.171 1.521 -1.449 1.00 0.00 N +HETATM 15 C8 UNL 1 -2.219 2.223 -0.789 1.00 0.00 C +HETATM 16 N7 UNL 1 -3.346 1.340 -0.753 1.00 0.00 N +HETATM 17 C9 UNL 1 -4.291 1.519 0.331 1.00 0.00 C +HETATM 18 C10 UNL 1 -3.188 0.453 -1.914 1.00 0.00 C +HETATM 19 N8 UNL 1 -3.669 -0.874 -1.638 1.00 0.00 N +HETATM 20 C11 UNL 1 -4.902 -1.565 -1.915 1.00 0.00 C +HETATM 21 N9 UNL 1 -5.920 -0.918 -1.098 1.00 0.00 N +HETATM 22 C12 UNL 1 -6.385 0.432 -1.018 1.00 0.00 C +HETATM 23 C13 UNL 1 -6.398 1.077 -2.387 1.00 0.00 C +HETATM 24 N10 UNL 1 -5.652 1.265 -0.092 1.00 0.00 N +HETATM 25 C14 UNL 1 -6.647 2.051 0.574 1.00 0.00 C +HETATM 26 N11 UNL 1 -7.883 1.394 0.479 1.00 0.00 N +HETATM 27 C15 UNL 1 -9.081 1.794 1.221 1.00 0.00 C +HETATM 28 C16 UNL 1 -10.128 0.743 1.114 1.00 0.00 C +HETATM 29 C17 UNL 1 -9.929 -0.611 1.203 1.00 0.00 C +HETATM 30 C18 UNL 1 -11.006 -1.502 1.085 1.00 0.00 C +HETATM 31 O2 UNL 1 -10.707 -2.826 1.185 1.00 0.00 O +HETATM 32 C19 UNL 1 -11.488 -3.956 1.132 1.00 0.00 C +HETATM 33 C20 UNL 1 -12.530 -4.117 2.186 1.00 0.00 C +HETATM 34 C21 UNL 1 -11.880 -4.146 3.575 1.00 0.00 C +HETATM 35 S1 UNL 1 -13.109 -4.336 4.829 1.00 0.00 S +HETATM 36 O3 UNL 1 -13.887 -5.612 4.656 1.00 0.00 O +HETATM 37 O4 UNL 1 -12.399 -4.369 6.370 1.00 0.00 O +HETATM 38 NA1 UNL 1 -10.510 -5.127 6.098 1.00 0.00 NA +HETATM 39 O5 UNL 1 -14.067 -3.194 4.736 1.00 0.00 O +HETATM 40 C22 UNL 1 -12.244 -0.953 0.880 1.00 0.00 C +HETATM 41 C23 UNL 1 -12.435 0.403 0.793 1.00 0.00 C +HETATM 42 C24 UNL 1 -11.403 1.297 0.904 1.00 0.00 C +HETATM 43 O6 UNL 1 -11.466 2.646 0.838 1.00 0.00 O +HETATM 44 C25 UNL 1 -12.442 3.574 0.640 1.00 0.00 C +HETATM 45 C26 UNL 1 -13.068 3.448 -0.724 1.00 0.00 C +HETATM 46 C27 UNL 1 -12.039 3.636 -1.825 1.00 0.00 C +HETATM 47 S2 UNL 1 -12.783 3.487 -3.438 1.00 0.00 S +HETATM 48 O7 UNL 1 -13.890 4.477 -3.609 1.00 0.00 O +HETATM 49 O8 UNL 1 -11.616 3.701 -4.646 1.00 0.00 O +HETATM 50 NA2 UNL 1 -10.432 5.271 -4.109 1.00 0.00 NA +HETATM 51 O9 UNL 1 -13.358 2.114 -3.640 1.00 0.00 O +HETATM 52 C28 UNL 1 -7.771 0.290 -0.448 1.00 0.00 C +HETATM 53 C29 UNL 1 -8.837 0.274 -1.498 1.00 0.00 C +HETATM 54 N12 UNL 1 -7.738 -0.934 0.331 1.00 0.00 N +HETATM 55 C30 UNL 1 -8.633 -1.339 1.424 1.00 0.00 C +HETATM 56 C31 UNL 1 -6.653 -1.695 -0.164 1.00 0.00 C +HETATM 57 O10 UNL 1 -6.366 -2.885 0.164 1.00 0.00 O +HETATM 58 O11 UNL 1 -6.453 3.166 1.161 1.00 0.00 O +HETATM 59 C32 UNL 1 -1.683 0.237 -1.882 1.00 0.00 C +HETATM 60 N13 UNL 1 -1.546 -0.739 -0.841 1.00 0.00 N +HETATM 61 C33 UNL 1 -2.666 -1.605 -0.944 1.00 0.00 C +HETATM 62 O12 UNL 1 -2.741 -2.781 -0.503 1.00 0.00 O +HETATM 63 O13 UNL 1 -2.179 3.384 -0.326 1.00 0.00 O +HETATM 64 C34 UNL 1 1.325 -0.280 -1.514 1.00 0.00 C +HETATM 65 N14 UNL 1 0.759 -0.737 -0.261 1.00 0.00 N +HETATM 66 C35 UNL 1 -0.580 -1.015 0.221 1.00 0.00 C +HETATM 67 C36 UNL 1 1.805 -0.948 0.678 1.00 0.00 C +HETATM 68 O14 UNL 1 1.705 -1.429 1.851 1.00 0.00 O +HETATM 69 O15 UNL 1 2.609 2.735 -2.773 1.00 0.00 O +HETATM 70 C37 UNL 1 5.882 -2.057 -1.518 1.00 0.00 C +HETATM 71 C38 UNL 1 7.613 -0.633 -0.445 1.00 0.00 C +HETATM 72 C39 UNL 1 8.559 -1.351 -1.341 1.00 0.00 C +HETATM 73 N15 UNL 1 7.890 0.788 -0.532 1.00 0.00 N +HETATM 74 C40 UNL 1 8.880 1.520 0.195 1.00 0.00 C +HETATM 75 C41 UNL 1 10.064 0.697 0.544 1.00 0.00 C +HETATM 76 C42 UNL 1 11.261 1.302 0.121 1.00 0.00 C +HETATM 77 O16 UNL 1 11.136 2.496 -0.514 1.00 0.00 O +HETATM 78 C43 UNL 1 12.124 3.327 -1.025 1.00 0.00 C +HETATM 79 C44 UNL 1 13.096 3.904 -0.060 1.00 0.00 C +HETATM 80 C45 UNL 1 12.271 4.727 0.945 1.00 0.00 C +HETATM 81 S3 UNL 1 13.347 5.468 2.156 1.00 0.00 S +HETATM 82 O17 UNL 1 13.996 4.378 2.949 1.00 0.00 O +HETATM 83 O18 UNL 1 12.388 6.346 3.217 1.00 0.00 O +HETATM 84 NA3 UNL 1 12.445 8.334 2.784 1.00 0.00 NA +HETATM 85 O19 UNL 1 14.352 6.332 1.467 1.00 0.00 O +HETATM 86 C46 UNL 1 12.418 0.623 0.393 1.00 0.00 C +HETATM 87 C47 UNL 1 12.425 -0.589 1.046 1.00 0.00 C +HETATM 88 C48 UNL 1 11.260 -1.185 1.461 1.00 0.00 C +HETATM 89 O20 UNL 1 11.152 -2.377 2.114 1.00 0.00 O +HETATM 90 C49 UNL 1 12.102 -3.287 2.515 1.00 0.00 C +HETATM 91 C50 UNL 1 12.921 -3.943 1.458 1.00 0.00 C +HETATM 92 C51 UNL 1 12.003 -4.713 0.495 1.00 0.00 C +HETATM 93 S4 UNL 1 12.947 -5.504 -0.775 1.00 0.00 S +HETATM 94 O21 UNL 1 13.837 -6.583 -0.235 1.00 0.00 O +HETATM 95 O22 UNL 1 13.820 -4.398 -1.685 1.00 0.00 O +HETATM 96 NA4 UNL 1 12.532 -3.606 -3.061 1.00 0.00 NA +HETATM 97 O23 UNL 1 11.964 -6.156 -1.708 1.00 0.00 O +HETATM 98 C52 UNL 1 10.055 -0.513 1.197 1.00 0.00 C +HETATM 99 C53 UNL 1 8.883 -1.269 1.700 1.00 0.00 C +HETATM 100 N16 UNL 1 7.690 -1.042 0.925 1.00 0.00 N +HETATM 101 C54 UNL 1 6.361 -1.192 1.409 1.00 0.00 C +HETATM 102 O24 UNL 1 6.061 -1.718 2.529 1.00 0.00 O +HETATM 103 H1 UNL 1 4.888 0.473 -3.405 1.00 0.00 H +HETATM 104 H2 UNL 1 4.826 2.021 -2.560 1.00 0.00 H +HETATM 105 H3 UNL 1 4.018 -0.637 1.980 1.00 0.00 H +HETATM 106 H4 UNL 1 4.199 0.883 1.055 1.00 0.00 H +HETATM 107 H5 UNL 1 3.055 -1.455 -1.845 1.00 0.00 H +HETATM 108 H6 UNL 1 0.127 2.712 -2.525 1.00 0.00 H +HETATM 109 H7 UNL 1 0.416 2.777 -0.727 1.00 0.00 H +HETATM 110 H8 UNL 1 -4.053 0.855 1.175 1.00 0.00 H +HETATM 111 H9 UNL 1 -4.201 2.563 0.687 1.00 0.00 H +HETATM 112 H10 UNL 1 -3.536 0.898 -2.847 1.00 0.00 H +HETATM 113 H11 UNL 1 -4.797 -2.632 -1.679 1.00 0.00 H +HETATM 114 H12 UNL 1 -5.129 -1.459 -2.997 1.00 0.00 H +HETATM 115 H13 UNL 1 -5.665 1.919 -2.396 1.00 0.00 H +HETATM 116 H14 UNL 1 -7.373 1.542 -2.637 1.00 0.00 H +HETATM 117 H15 UNL 1 -6.065 0.347 -3.151 1.00 0.00 H +HETATM 118 H16 UNL 1 -8.772 1.828 2.291 1.00 0.00 H +HETATM 119 H17 UNL 1 -9.461 2.763 0.884 1.00 0.00 H +HETATM 120 H18 UNL 1 -10.877 -4.886 1.097 1.00 0.00 H +HETATM 121 H19 UNL 1 -12.049 -3.984 0.144 1.00 0.00 H +HETATM 122 H20 UNL 1 -13.018 -5.127 2.089 1.00 0.00 H +HETATM 123 H21 UNL 1 -13.329 -3.382 2.214 1.00 0.00 H +HETATM 124 H22 UNL 1 -11.167 -4.967 3.667 1.00 0.00 H +HETATM 125 H23 UNL 1 -11.339 -3.201 3.772 1.00 0.00 H +HETATM 126 H24 UNL 1 -13.100 -1.594 0.772 1.00 0.00 H +HETATM 127 H25 UNL 1 -13.440 0.750 0.648 1.00 0.00 H +HETATM 128 H26 UNL 1 -11.948 4.598 0.689 1.00 0.00 H +HETATM 129 H27 UNL 1 -13.236 3.531 1.432 1.00 0.00 H +HETATM 130 H28 UNL 1 -13.837 4.254 -0.857 1.00 0.00 H +HETATM 131 H29 UNL 1 -13.486 2.449 -0.867 1.00 0.00 H +HETATM 132 H30 UNL 1 -11.225 2.888 -1.754 1.00 0.00 H +HETATM 133 H31 UNL 1 -11.568 4.632 -1.746 1.00 0.00 H +HETATM 134 H32 UNL 1 -9.216 1.309 -1.706 1.00 0.00 H +HETATM 135 H33 UNL 1 -8.438 -0.188 -2.435 1.00 0.00 H +HETATM 136 H34 UNL 1 -9.725 -0.340 -1.241 1.00 0.00 H +HETATM 137 H35 UNL 1 -8.793 -2.425 1.326 1.00 0.00 H +HETATM 138 H36 UNL 1 -8.172 -1.094 2.392 1.00 0.00 H +HETATM 139 H37 UNL 1 -1.371 -0.072 -2.878 1.00 0.00 H +HETATM 140 H38 UNL 1 0.889 -0.905 -2.319 1.00 0.00 H +HETATM 141 H39 UNL 1 -0.778 -0.261 1.012 1.00 0.00 H +HETATM 142 H40 UNL 1 -0.685 -2.032 0.616 1.00 0.00 H +HETATM 143 H41 UNL 1 5.484 -1.959 -2.554 1.00 0.00 H +HETATM 144 H42 UNL 1 5.103 -2.608 -0.925 1.00 0.00 H +HETATM 145 H43 UNL 1 6.740 -2.765 -1.540 1.00 0.00 H +HETATM 146 H44 UNL 1 8.214 -1.291 -2.395 1.00 0.00 H +HETATM 147 H45 UNL 1 8.776 -2.391 -1.022 1.00 0.00 H +HETATM 148 H46 UNL 1 9.530 -0.811 -1.333 1.00 0.00 H +HETATM 149 H47 UNL 1 8.387 1.945 1.095 1.00 0.00 H +HETATM 150 H48 UNL 1 9.194 2.390 -0.418 1.00 0.00 H +HETATM 151 H49 UNL 1 12.747 2.776 -1.798 1.00 0.00 H +HETATM 152 H50 UNL 1 11.635 4.214 -1.539 1.00 0.00 H +HETATM 153 H51 UNL 1 13.667 4.707 -0.627 1.00 0.00 H +HETATM 154 H52 UNL 1 13.782 3.237 0.435 1.00 0.00 H +HETATM 155 H53 UNL 1 11.480 4.139 1.420 1.00 0.00 H +HETATM 156 H54 UNL 1 11.768 5.548 0.385 1.00 0.00 H +HETATM 157 H55 UNL 1 13.366 1.018 0.086 1.00 0.00 H +HETATM 158 H56 UNL 1 13.373 -1.061 1.236 1.00 0.00 H +HETATM 159 H57 UNL 1 11.693 -4.098 3.160 1.00 0.00 H +HETATM 160 H58 UNL 1 12.847 -2.771 3.201 1.00 0.00 H +HETATM 161 H59 UNL 1 13.597 -3.333 0.879 1.00 0.00 H +HETATM 162 H60 UNL 1 13.562 -4.765 1.902 1.00 0.00 H +HETATM 163 H61 UNL 1 11.455 -5.504 1.042 1.00 0.00 H +HETATM 164 H62 UNL 1 11.267 -4.052 0.007 1.00 0.00 H +HETATM 165 H63 UNL 1 9.094 -2.361 1.732 1.00 0.00 H +HETATM 166 H64 UNL 1 8.664 -0.986 2.753 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 73 +CONECT 3 4 5 +CONECT 4 10 103 104 +CONECT 5 6 70 71 +CONECT 6 7 101 +CONECT 7 8 105 106 +CONECT 8 9 67 +CONECT 9 10 64 107 +CONECT 10 11 +CONECT 11 12 69 69 +CONECT 12 13 64 +CONECT 13 14 108 109 +CONECT 14 15 59 +CONECT 15 16 63 63 +CONECT 16 17 18 +CONECT 17 24 110 111 +CONECT 18 19 59 112 +CONECT 19 20 61 +CONECT 20 21 113 114 +CONECT 21 22 56 +CONECT 22 23 24 52 +CONECT 23 115 116 117 +CONECT 24 25 +CONECT 25 26 58 58 +CONECT 26 27 52 +CONECT 27 28 118 119 +CONECT 28 29 42 42 +CONECT 29 30 30 55 +CONECT 30 31 40 +CONECT 31 32 +CONECT 32 33 120 121 +CONECT 33 34 122 123 +CONECT 34 35 124 125 +CONECT 35 36 36 37 39 +CONECT 35 39 +CONECT 37 38 +CONECT 40 41 41 126 +CONECT 41 42 127 +CONECT 42 43 +CONECT 43 44 +CONECT 44 45 128 129 +CONECT 45 46 130 131 +CONECT 46 47 132 133 +CONECT 47 48 48 49 51 +CONECT 47 51 +CONECT 49 50 +CONECT 52 53 54 +CONECT 53 134 135 136 +CONECT 54 55 56 +CONECT 55 137 138 +CONECT 56 57 57 +CONECT 59 60 139 +CONECT 60 61 66 +CONECT 61 62 62 +CONECT 64 65 140 +CONECT 65 66 67 +CONECT 66 141 142 +CONECT 67 68 68 +CONECT 70 143 144 145 +CONECT 71 72 73 100 +CONECT 72 146 147 148 +CONECT 73 74 +CONECT 74 75 149 150 +CONECT 75 76 76 98 +CONECT 76 77 86 +CONECT 77 78 +CONECT 78 79 151 152 +CONECT 79 80 153 154 +CONECT 80 81 155 156 +CONECT 81 82 82 83 85 +CONECT 81 85 +CONECT 83 84 +CONECT 86 87 87 157 +CONECT 87 88 158 +CONECT 88 89 98 98 +CONECT 89 90 +CONECT 90 91 159 160 +CONECT 91 92 161 162 +CONECT 92 93 163 164 +CONECT 93 94 94 95 97 +CONECT 93 97 +CONECT 95 96 +CONECT 98 99 +CONECT 99 100 165 166 +CONECT 100 101 +CONECT 101 102 102 +END diff --git a/structures_3d/VJSHHZXHHKEPCT-COPHJLSRSA-J.sdf b/structures_3d/VJSHHZXHHKEPCT-COPHJLSRSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..99cfc4b9bf2df0bd364db19af59a6e5965c67014 --- /dev/null +++ b/structures_3d/VJSHHZXHHKEPCT-COPHJLSRSA-J.sdf @@ -0,0 +1,351 @@ + + RDKit 3D + +166180 0 0 0 0 0 0 0 0999 V2000 + 7.1560 2.3742 -2.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9720 1.3004 -1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8332 0.4171 -1.5903 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7638 0.9362 -2.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1519 -0.7634 -0.8254 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4290 -0.6625 0.4434 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1705 -0.2268 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0504 -0.5211 0.0885 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8074 -0.5062 -1.3253 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4398 0.6210 -1.9680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4122 1.6062 -2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1793 1.1352 -1.7263 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1190 2.1423 -1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1714 1.5208 -1.4489 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2188 2.2226 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3458 1.3397 -0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2914 1.5192 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1884 0.4534 -1.9142 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6690 -0.8744 -1.6378 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9024 -1.5646 -1.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9204 -0.9179 -1.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3855 0.4321 -1.0182 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.3983 1.0772 -2.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6523 1.2645 -0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6470 2.0515 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8835 1.3939 0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0812 1.7942 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1277 0.7430 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9288 -0.6109 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0058 -1.5023 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7065 -2.8260 1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4883 -3.9561 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5304 -4.1173 2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8805 -4.1462 3.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1094 -4.3364 4.8292 S 0 0 0 0 0 0 0 0 0 0 0 0 + -13.8870 -5.6120 4.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3986 -4.3693 6.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5102 -5.1270 6.0982 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -14.0674 -3.1941 4.7355 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2439 -0.9531 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4353 0.4033 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4033 1.2971 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4664 2.6461 0.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4417 3.5744 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0684 3.4481 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.0389 3.6363 -1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7834 3.4868 -3.4381 S 0 0 0 0 0 0 0 0 0 0 0 0 + -13.8899 4.4770 -3.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6157 3.7006 -4.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4324 5.2713 -4.1091 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -13.3577 2.1137 -3.6397 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7711 0.2896 -0.4484 C 0 0 1 0 0 0 0 0 0 0 0 0 + -8.8372 0.2742 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7381 -0.9336 0.3312 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6328 -1.3386 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6533 -1.6952 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3664 -2.8854 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4527 3.1663 1.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6825 0.2371 -1.8820 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5458 -0.7388 -0.8407 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6662 -1.6054 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7407 -2.7813 -0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1789 3.3845 -0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3253 -0.2797 -1.5138 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7592 -0.7375 -0.2609 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5800 -1.0147 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8050 -0.9480 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7053 -1.4287 1.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6088 2.7345 -2.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8821 -2.0567 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6126 -0.6332 -0.4446 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.5590 -1.3506 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8898 0.7879 -0.5321 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8801 1.5197 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0643 0.6966 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2610 1.3022 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1365 2.4956 -0.5141 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1239 3.3273 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0964 3.9045 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2714 4.7267 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3474 5.4677 2.1558 S 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9955 4.3785 2.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3884 6.3459 3.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4453 8.3336 2.7839 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 14.3518 6.3324 1.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4184 0.6229 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 -0.5895 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2600 -1.1853 1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1515 -2.3766 2.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1018 -3.2872 2.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9209 -3.9427 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0030 -4.7130 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9469 -5.5038 -0.7753 S 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8369 -6.5834 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8195 -4.3978 -1.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5321 -3.6064 -3.0610 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 11.9640 -6.1558 -1.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0553 -0.5130 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8827 -1.2694 1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6899 -1.0423 0.9252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3609 -1.1924 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0614 -1.7184 2.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8884 0.4732 -3.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8257 2.0214 -2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0176 -0.6372 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1988 0.8832 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0551 -1.4550 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1271 2.7118 -2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4157 2.7772 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0532 0.8547 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2009 2.5629 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5360 0.8980 -2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7973 -2.6320 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1295 -1.4593 -2.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6649 1.9188 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3731 1.5416 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0655 0.3466 -3.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7724 1.8282 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4611 2.7633 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8765 -4.8863 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.0493 -3.9838 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0181 -5.1272 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.3291 -3.3823 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1667 -4.9674 3.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3393 -3.2012 3.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1004 -1.5940 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.4404 0.7500 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9480 4.5979 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.2355 3.5313 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.8365 4.2545 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.4857 2.4488 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2246 2.8876 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5684 4.6318 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2161 1.3091 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4385 -0.1879 -2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7251 -0.3395 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7927 -2.4254 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1724 -1.0942 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3707 -0.0724 -2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8888 -0.9048 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7783 -0.2610 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6850 -2.0323 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4841 -1.9586 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1034 -2.6078 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7403 -2.7651 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2143 -1.2911 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7764 -2.3912 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5300 -0.8115 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3873 1.9447 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1944 2.3896 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7475 2.7757 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6351 4.2141 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6668 4.7068 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7816 3.2371 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4797 4.1388 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7681 5.5476 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3665 1.0178 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3731 -1.0615 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6929 -4.0975 3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8474 -2.7708 3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5974 -3.3327 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5623 -4.7650 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4553 -5.5037 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2666 -4.0521 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0945 -2.3613 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6641 -0.9858 2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 6 + 22 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 2 0 + 35 37 1 0 + 37 38 1 0 + 35 39 2 0 + 30 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 2 0 + 47 49 1 0 + 49 50 1 0 + 47 51 2 0 + 26 52 1 0 + 52 53 1 6 + 52 54 1 0 + 54 55 1 0 + 54 56 1 0 + 56 57 2 0 + 25 58 2 0 + 18 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 2 0 + 15 63 2 0 + 12 64 1 0 + 64 65 1 0 + 65 66 1 0 + 65 67 1 0 + 67 68 2 0 + 11 69 2 0 + 5 70 1 6 + 5 71 1 0 + 71 72 1 6 + 71 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 2 0 + 76 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 2 0 + 81 83 1 0 + 83 84 1 0 + 81 85 2 0 + 76 86 1 0 + 86 87 2 0 + 87 88 1 0 + 88 89 1 0 + 89 90 1 0 + 90 91 1 0 + 91 92 1 0 + 92 93 1 0 + 93 94 2 0 + 93 95 1 0 + 95 96 1 0 + 93 97 2 0 + 88 98 2 0 + 98 99 1 0 + 99100 1 0 +100101 1 0 +101102 2 0 + 73 2 1 0 + 10 4 1 0 +101 6 1 0 + 67 8 1 0 + 64 9 1 0 + 59 14 1 0 + 24 17 1 0 + 61 19 1 0 + 56 21 1 0 + 52 22 1 0 + 42 28 2 0 + 55 29 1 0 + 66 60 1 0 +100 71 1 0 + 98 75 1 0 + 4103 1 0 + 4104 1 0 + 7105 1 0 + 7106 1 0 + 9107 1 6 + 13108 1 0 + 13109 1 0 + 17110 1 0 + 17111 1 0 + 18112 1 6 + 20113 1 0 + 20114 1 0 + 23115 1 0 + 23116 1 0 + 23117 1 0 + 27118 1 0 + 27119 1 0 + 32120 1 0 + 32121 1 0 + 33122 1 0 + 33123 1 0 + 34124 1 0 + 34125 1 0 + 40126 1 0 + 41127 1 0 + 44128 1 0 + 44129 1 0 + 45130 1 0 + 45131 1 0 + 46132 1 0 + 46133 1 0 + 53134 1 0 + 53135 1 0 + 53136 1 0 + 55137 1 0 + 55138 1 0 + 59139 1 6 + 64140 1 6 + 66141 1 0 + 66142 1 0 + 70143 1 0 + 70144 1 0 + 70145 1 0 + 72146 1 0 + 72147 1 0 + 72148 1 0 + 74149 1 0 + 74150 1 0 + 78151 1 0 + 78152 1 0 + 79153 1 0 + 79154 1 0 + 80155 1 0 + 80156 1 0 + 86157 1 0 + 87158 1 0 + 90159 1 0 + 90160 1 0 + 91161 1 0 + 91162 1 0 + 92163 1 0 + 92164 1 0 + 99165 1 0 + 99166 1 0 +M END diff --git a/structures_3d/VJSHHZXHHKEPCT-COPHJLSRSA-J.xyz b/structures_3d/VJSHHZXHHKEPCT-COPHJLSRSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..305fc2780c4c331893b1be1083c3444adfbc50f5 --- /dev/null +++ b/structures_3d/VJSHHZXHHKEPCT-COPHJLSRSA-J.xyz @@ -0,0 +1,168 @@ +166 + +O 7.155978 2.374204 -2.141208 +C 6.972023 1.300413 -1.490150 +N 5.833224 0.417148 -1.590313 +C 4.763804 0.936229 -2.381569 +C 6.151910 -0.763380 -0.825407 +N 5.428954 -0.662517 0.443402 +C 4.170541 -0.226766 0.960136 +N 3.050400 -0.521117 0.088522 +C 2.807380 -0.506241 -1.325304 +N 3.439786 0.620974 -1.967958 +C 2.412155 1.606151 -2.207245 +N 1.179296 1.135216 -1.726316 +C 0.119020 2.142252 -1.571345 +N -1.171426 1.520772 -1.448945 +C -2.218841 2.222616 -0.789455 +N -3.345800 1.339720 -0.752997 +C -4.291372 1.519181 0.331247 +C -3.188437 0.453388 -1.914174 +N -3.669038 -0.874366 -1.637836 +C -4.902419 -1.564618 -1.914852 +N -5.920363 -0.917862 -1.097994 +C -6.385461 0.432071 -1.018166 +C -6.398280 1.077246 -2.387499 +N -5.652291 1.264520 -0.092280 +C -6.647035 2.051497 0.574442 +N -7.883479 1.393863 0.478980 +C -9.081222 1.794212 1.220820 +C -10.127693 0.742963 1.114428 +C -9.928780 -0.610921 1.202956 +C -11.005832 -1.502348 1.085048 +O -10.706528 -2.825989 1.184930 +C -11.488321 -3.956149 1.131711 +C -12.530397 -4.117294 2.186079 +C -11.880465 -4.146211 3.575009 +S -13.109426 -4.336427 4.829183 +O -13.886973 -5.611996 4.656030 +O -12.398588 -4.369329 6.370217 +Na -10.510180 -5.127038 6.098228 +O -14.067403 -3.194092 4.735514 +C -12.243872 -0.953122 0.880190 +C -12.435317 0.403252 0.793212 +C -11.403315 1.297062 0.903977 +O -11.466393 2.646132 0.837792 +C -12.441671 3.574382 0.640069 +C -13.068386 3.448111 -0.724405 +C -12.038870 3.636268 -1.824939 +S -12.783417 3.486783 -3.438091 +O -13.889857 4.477033 -3.608553 +O -11.615696 3.700576 -4.645838 +Na -10.432353 5.271251 -4.109123 +O -13.357744 2.113687 -3.639742 +C -7.771062 0.289622 -0.448373 +C -8.837174 0.274243 -1.497796 +N -7.738050 -0.933573 0.331175 +C -8.632815 -1.338563 1.423679 +C -6.653341 -1.695194 -0.163924 +O -6.366373 -2.885413 0.163896 +O -6.452717 3.166314 1.160904 +C -1.682518 0.237125 -1.881960 +N -1.545824 -0.738839 -0.840714 +C -2.666189 -1.605402 -0.943531 +O -2.740676 -2.781326 -0.503324 +O -2.178876 3.384482 -0.326226 +C 1.325282 -0.279703 -1.513765 +N 0.759225 -0.737486 -0.260889 +C -0.579984 -1.014744 0.220899 +C 1.804985 -0.948048 0.678466 +O 1.705271 -1.428710 1.851392 +O 2.608846 2.734530 -2.773315 +C 5.882079 -2.056664 -1.517833 +C 7.612551 -0.633207 -0.444581 +C 8.558959 -1.350625 -1.340904 +N 7.889832 0.787890 -0.532068 +C 8.880134 1.519684 0.195362 +C 10.064251 0.696645 0.544005 +C 11.260958 1.302224 0.120830 +O 11.136499 2.495621 -0.514135 +C 12.123931 3.327256 -1.024584 +C 13.096354 3.904463 -0.060187 +C 12.271399 4.726703 0.944920 +S 13.347406 5.467691 2.155760 +O 13.995548 4.378463 2.948586 +O 12.388439 6.345895 3.217439 +Na 12.445310 8.333639 2.783892 +O 14.351846 6.332377 1.466928 +C 12.418351 0.622936 0.392584 +C 12.424544 -0.589460 1.045967 +C 11.260029 -1.185329 1.461254 +O 11.151526 -2.376587 2.114166 +C 12.101786 -3.287168 2.515230 +C 12.920859 -3.942687 1.457983 +C 12.003011 -4.713017 0.494913 +S 12.946929 -5.503844 -0.775298 +O 13.836893 -6.583419 -0.234624 +O 13.819521 -4.397791 -1.684767 +Na 12.532090 -3.606437 -3.061046 +O 11.963955 -6.155770 -1.707742 +C 10.055318 -0.513019 1.196564 +C 8.882688 -1.269364 1.700261 +N 7.689944 -1.042302 0.925248 +C 6.360945 -1.192435 1.409003 +O 6.061436 -1.718398 2.529060 +H 4.888434 0.473209 -3.404652 +H 4.825692 2.021371 -2.560433 +H 4.017635 -0.637197 1.979904 +H 4.198789 0.883243 1.054760 +H 3.055064 -1.455006 -1.845164 +H 0.127091 2.711839 -2.525490 +H 0.415731 2.777156 -0.727014 +H -4.053244 0.854720 1.174815 +H -4.200894 2.562934 0.687020 +H -3.535995 0.897989 -2.846534 +H -4.797299 -2.631985 -1.678854 +H -5.129465 -1.459310 -2.996729 +H -5.664934 1.918830 -2.395749 +H -7.373122 1.541580 -2.636897 +H -6.065451 0.346595 -3.151072 +H -8.772355 1.828219 2.291050 +H -9.461096 2.763254 0.883802 +H -10.876541 -4.886288 1.096841 +H -12.049284 -3.983794 0.144498 +H -13.018097 -5.127166 2.088722 +H -13.329134 -3.382325 2.213820 +H -11.166700 -4.967446 3.667079 +H -11.339280 -3.201209 3.772369 +H -13.100409 -1.594025 0.771624 +H -13.440422 0.750044 0.648040 +H -11.947962 4.597905 0.689234 +H -13.235546 3.531333 1.432246 +H -13.836513 4.254498 -0.856642 +H -13.485671 2.448816 -0.866748 +H -11.224649 2.887567 -1.754177 +H -11.568427 4.631798 -1.746220 +H -9.216089 1.309089 -1.706130 +H -8.438475 -0.187868 -2.434947 +H -9.725074 -0.339506 -1.241416 +H -8.792677 -2.425423 1.326151 +H -8.172433 -1.094223 2.391618 +H -1.370699 -0.072360 -2.877984 +H 0.888828 -0.904797 -2.319230 +H -0.778271 -0.261027 1.012436 +H -0.684966 -2.032332 0.616228 +H 5.484083 -1.958621 -2.553859 +H 5.103416 -2.607767 -0.924840 +H 6.740263 -2.765138 -1.539787 +H 8.214311 -1.291066 -2.395457 +H 8.776435 -2.391165 -1.021762 +H 9.530018 -0.811492 -1.333400 +H 8.387262 1.944693 1.094985 +H 9.194448 2.389621 -0.418199 +H 12.747499 2.775703 -1.798426 +H 11.635092 4.214141 -1.538513 +H 13.666767 4.706760 -0.627395 +H 13.781608 3.237099 0.434585 +H 11.479656 4.138839 1.419930 +H 11.768123 5.547606 0.384560 +H 13.366452 1.017770 0.085948 +H 13.373131 -1.061485 1.236286 +H 11.692926 -4.097526 3.160290 +H 12.847374 -2.770785 3.200710 +H 13.597360 -3.332705 0.879012 +H 13.562298 -4.764951 1.902019 +H 11.455313 -5.503662 1.041896 +H 11.266626 -4.052139 0.006979 +H 9.094489 -2.361347 1.731576 +H 8.664095 -0.985751 2.753488 diff --git a/structures_3d/VKDFZMMOLPIWQQ-UHFFFAOYSA-N.pdb b/structures_3d/VKDFZMMOLPIWQQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..440fe693876e9775c77905984cf112467242d366 --- /dev/null +++ b/structures_3d/VKDFZMMOLPIWQQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 2.556 0.290 0.973 1.00 0.00 C +HETATM 2 C2 UNL 1 3.475 1.468 0.799 1.00 0.00 C +HETATM 3 O1 UNL 1 2.859 -0.683 1.654 1.00 0.00 O +HETATM 4 N1 UNL 1 1.366 0.399 0.295 1.00 0.00 N +HETATM 5 C3 UNL 1 0.444 -0.733 0.242 1.00 0.00 C +HETATM 6 C4 UNL 1 0.900 -1.711 -0.852 1.00 0.00 C +HETATM 7 O2 UNL 1 1.523 -1.428 -1.868 1.00 0.00 O +HETATM 8 O3 UNL 1 0.502 -2.984 -0.636 1.00 0.00 O +HETATM 9 C5 UNL 1 -0.969 -0.228 0.010 1.00 0.00 C +HETATM 10 C6 UNL 1 -1.880 -0.203 1.078 1.00 0.00 C +HETATM 11 C7 UNL 1 -3.179 0.276 0.895 1.00 0.00 C +HETATM 12 C8 UNL 1 -3.581 0.744 -0.354 1.00 0.00 C +HETATM 13 C9 UNL 1 -2.685 0.736 -1.421 1.00 0.00 C +HETATM 14 C10 UNL 1 -1.385 0.258 -1.241 1.00 0.00 C +HETATM 15 H1 UNL 1 2.949 2.330 0.380 1.00 0.00 H +HETATM 16 H2 UNL 1 4.293 1.188 0.130 1.00 0.00 H +HETATM 17 H3 UNL 1 3.877 1.755 1.775 1.00 0.00 H +HETATM 18 H4 UNL 1 1.317 1.057 -0.471 1.00 0.00 H +HETATM 19 H5 UNL 1 0.507 -1.269 1.197 1.00 0.00 H +HETATM 20 H6 UNL 1 0.862 -3.483 -1.398 1.00 0.00 H +HETATM 21 H7 UNL 1 -1.584 -0.557 2.064 1.00 0.00 H +HETATM 22 H8 UNL 1 -3.876 0.287 1.729 1.00 0.00 H +HETATM 23 H9 UNL 1 -4.592 1.116 -0.496 1.00 0.00 H +HETATM 24 H10 UNL 1 -2.998 1.105 -2.395 1.00 0.00 H +HETATM 25 H11 UNL 1 -0.703 0.269 -2.090 1.00 0.00 H +CONECT 1 2 3 3 4 +CONECT 2 15 16 17 +CONECT 4 5 18 +CONECT 5 6 9 19 +CONECT 6 7 7 8 +CONECT 8 20 +CONECT 9 10 10 14 +CONECT 10 11 21 +CONECT 11 12 12 22 +CONECT 12 13 23 +CONECT 13 14 14 24 +CONECT 14 25 +END diff --git a/structures_3d/VKDFZMMOLPIWQQ-UHFFFAOYSA-N.sdf b/structures_3d/VKDFZMMOLPIWQQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7279fd50c69e2c1c065956288054fb69ff436b57 --- /dev/null +++ b/structures_3d/VKDFZMMOLPIWQQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + 2.5556 0.2903 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4753 1.4682 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8591 -0.6832 1.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3662 0.3988 0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4445 -0.7328 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9000 -1.7114 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5225 -1.4275 -1.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5020 -2.9839 -0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9687 -0.2283 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8805 -0.2030 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1788 0.2763 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5807 0.7437 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6845 0.7365 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3851 0.2582 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9492 2.3302 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2929 1.1883 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8774 1.7551 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3171 1.0566 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5068 -1.2693 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8622 -3.4827 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5836 -0.5567 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8760 0.2866 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5918 1.1164 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9976 1.1050 -2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7035 0.2688 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 9 1 0 + 2 15 1 0 + 2 16 1 0 + 2 17 1 0 + 4 18 1 0 + 5 19 1 0 + 8 20 1 0 + 10 21 1 0 + 11 22 1 0 + 12 23 1 0 + 13 24 1 0 + 14 25 1 0 +M END diff --git a/structures_3d/VKDFZMMOLPIWQQ-UHFFFAOYSA-N.xyz b/structures_3d/VKDFZMMOLPIWQQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a3a1ff51e88da62d3258ca018420cb1a0f098400 --- /dev/null +++ b/structures_3d/VKDFZMMOLPIWQQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C 2.555564 0.290291 0.972800 +C 3.475332 1.468192 0.799277 +O 2.859077 -0.683180 1.653865 +N 1.366231 0.398762 0.295277 +C 0.444469 -0.732805 0.242103 +C 0.900024 -1.711406 -0.852060 +O 1.522544 -1.427542 -1.867648 +O 0.501994 -2.983929 -0.635512 +C -0.968654 -0.228252 0.010446 +C -1.880497 -0.203050 1.077928 +C -3.178781 0.276279 0.894620 +C -3.580656 0.743680 -0.354496 +C -2.684518 0.736490 -1.420962 +C -1.385144 0.258241 -1.240745 +H 2.949185 2.330223 0.379572 +H 4.292919 1.188300 0.130004 +H 3.877355 1.755073 1.774881 +H 1.317050 1.056566 -0.471215 +H 0.506839 -1.269322 1.197370 +H 0.862193 -3.482678 -1.397914 +H -1.583597 -0.556750 2.063807 +H -3.876020 0.286605 1.728652 +H -4.591847 1.116431 -0.495821 +H -2.997608 1.105000 -2.394694 +H -0.703457 0.268781 -2.089536 diff --git a/structures_3d/VKIRRGRTJUUZHS-UHFFFAOYSA-N.pdb b/structures_3d/VKIRRGRTJUUZHS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..24eac12bbf3b1731397e798857943bb416150c57 --- /dev/null +++ b/structures_3d/VKIRRGRTJUUZHS-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 -0.237 1.438 -0.012 1.00 0.00 C +HETATM 2 C2 UNL 1 0.813 0.739 -0.870 1.00 0.00 C +HETATM 3 C3 UNL 1 1.364 -0.524 -0.185 1.00 0.00 C +HETATM 4 C4 UNL 1 0.339 -1.192 0.749 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.085 -0.968 0.251 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.446 0.529 0.269 1.00 0.00 C +HETATM 7 N1 UNL 1 -2.520 0.782 -0.693 1.00 0.00 N +HETATM 8 N2 UNL 1 2.567 -0.215 0.589 1.00 0.00 N +HETATM 9 H1 UNL 1 -0.552 2.374 -0.491 1.00 0.00 H +HETATM 10 H2 UNL 1 0.219 1.732 0.942 1.00 0.00 H +HETATM 11 H3 UNL 1 1.622 1.438 -1.118 1.00 0.00 H +HETATM 12 H4 UNL 1 0.361 0.456 -1.830 1.00 0.00 H +HETATM 13 H5 UNL 1 1.648 -1.235 -0.971 1.00 0.00 H +HETATM 14 H6 UNL 1 0.550 -2.266 0.819 1.00 0.00 H +HETATM 15 H7 UNL 1 0.417 -0.795 1.770 1.00 0.00 H +HETATM 16 H8 UNL 1 -1.795 -1.524 0.875 1.00 0.00 H +HETATM 17 H9 UNL 1 -1.172 -1.384 -0.762 1.00 0.00 H +HETATM 18 H10 UNL 1 -1.834 0.789 1.262 1.00 0.00 H +HETATM 19 H11 UNL 1 -2.199 0.574 -1.638 1.00 0.00 H +HETATM 20 H12 UNL 1 -3.300 0.152 -0.511 1.00 0.00 H +HETATM 21 H13 UNL 1 3.282 0.173 -0.025 1.00 0.00 H +HETATM 22 H14 UNL 1 2.957 -1.074 0.976 1.00 0.00 H +CONECT 1 2 6 9 10 +CONECT 2 3 11 12 +CONECT 3 4 8 13 +CONECT 4 5 14 15 +CONECT 5 6 16 17 +CONECT 6 7 18 +CONECT 7 19 20 +CONECT 8 21 22 +END diff --git a/structures_3d/VKIRRGRTJUUZHS-UHFFFAOYSA-N.sdf b/structures_3d/VKIRRGRTJUUZHS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..39a098830c2da40f23ecd1412b1015d51ee84012 --- /dev/null +++ b/structures_3d/VKIRRGRTJUUZHS-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -0.2367 1.4384 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8132 0.7392 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3641 -0.5240 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3386 -1.1919 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0850 -0.9681 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4460 0.5288 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5204 0.7822 -0.6935 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5667 -0.2154 0.5891 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5520 2.3737 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2195 1.7321 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6220 1.4377 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3606 0.4565 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6482 -1.2350 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5503 -2.2658 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4173 -0.7947 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7950 -1.5245 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1716 -1.3839 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8337 0.7894 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1990 0.5740 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3002 0.1517 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2818 0.1734 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9573 -1.0737 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 3 8 1 0 + 6 1 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 7 19 1 0 + 7 20 1 0 + 8 21 1 0 + 8 22 1 0 +M END diff --git a/structures_3d/VKIRRGRTJUUZHS-UHFFFAOYSA-N.xyz b/structures_3d/VKIRRGRTJUUZHS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ed6cd4b8b4a68ae54ec91df657bdda28d7bd25b5 --- /dev/null +++ b/structures_3d/VKIRRGRTJUUZHS-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C -0.236747 1.438433 -0.012296 +C 0.813150 0.739211 -0.870351 +C 1.364092 -0.524010 -0.184931 +C 0.338584 -1.191852 0.748602 +C -1.084962 -0.968134 0.251235 +C -1.445961 0.528757 0.269233 +N -2.520365 0.782216 -0.693456 +N 2.566732 -0.215441 0.589064 +H -0.551993 2.373702 -0.491343 +H 0.219462 1.732075 0.942296 +H 1.621960 1.437702 -1.117989 +H 0.360611 0.456485 -1.829931 +H 1.648168 -1.234989 -0.970687 +H 0.550340 -2.265773 0.818528 +H 0.417337 -0.794670 1.769915 +H -1.794992 -1.524480 0.875164 +H -1.171618 -1.383946 -0.761741 +H -1.833705 0.789366 1.261584 +H -2.198994 0.573986 -1.637690 +H -3.300184 0.151662 -0.511059 +H 3.281785 0.173355 -0.024751 +H 2.957298 -1.073654 0.976485 diff --git a/structures_3d/VKJGBAJNNALVAV-UHFFFAOYSA-M.pdb b/structures_3d/VKJGBAJNNALVAV-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4cf1e20651bd58ca96cd1dd7237963bf73972f20 --- /dev/null +++ b/structures_3d/VKJGBAJNNALVAV-UHFFFAOYSA-M.pdb @@ -0,0 +1,69 @@ +HETATM 1 C1 UNL 1 -6.078 -0.995 2.045 1.00 0.00 C +HETATM 2 O1 UNL 1 -5.312 -0.403 1.001 1.00 0.00 O +HETATM 3 C2 UNL 1 -3.951 -0.520 1.044 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.203 0.141 0.050 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.784 0.132 0.094 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.998 0.810 -0.844 1.00 0.00 C +HETATM 7 N1 UNL 1 0.355 0.791 -0.805 1.00 0.00 N1+ +HETATM 8 C6 UNL 1 1.020 0.117 0.175 1.00 0.00 C +HETATM 9 C7 UNL 1 0.277 -0.586 1.134 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.121 -0.580 1.103 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.873 -1.269 2.061 1.00 0.00 C +HETATM 12 C10 UNL 1 -3.270 -1.234 2.034 1.00 0.00 C +HETATM 13 C11 UNL 1 2.497 0.150 0.126 1.00 0.00 C +HETATM 14 C12 UNL 1 3.293 -0.141 1.251 1.00 0.00 C +HETATM 15 C13 UNL 1 4.669 -0.129 1.119 1.00 0.00 C +HETATM 16 C14 UNL 1 5.283 0.157 -0.072 1.00 0.00 C +HETATM 17 C15 UNL 1 4.558 0.459 -1.200 1.00 0.00 C +HETATM 18 C16 UNL 1 3.157 0.472 -1.094 1.00 0.00 C +HETATM 19 C17 UNL 1 2.316 0.807 -2.294 1.00 0.00 C +HETATM 20 C18 UNL 1 1.094 1.578 -1.828 1.00 0.00 C +HETATM 21 O2 UNL 1 6.637 0.109 0.016 1.00 0.00 O +HETATM 22 C19 UNL 1 6.811 -0.246 1.405 1.00 0.00 C +HETATM 23 O3 UNL 1 5.559 -0.393 2.111 1.00 0.00 O +HETATM 24 O4 UNL 1 -3.730 0.879 -0.988 1.00 0.00 O +HETATM 25 C20 UNL 1 -4.968 0.431 -1.538 1.00 0.00 C +HETATM 26 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 27 H1 UNL 1 -5.966 -2.084 2.044 1.00 0.00 H +HETATM 28 H2 UNL 1 -7.131 -0.769 1.855 1.00 0.00 H +HETATM 29 H3 UNL 1 -5.815 -0.568 3.019 1.00 0.00 H +HETATM 30 H4 UNL 1 -1.453 1.390 -1.644 1.00 0.00 H +HETATM 31 H5 UNL 1 0.785 -1.158 1.909 1.00 0.00 H +HETATM 32 H6 UNL 1 -1.386 -1.835 2.856 1.00 0.00 H +HETATM 33 H7 UNL 1 -3.799 -1.773 2.816 1.00 0.00 H +HETATM 34 H8 UNL 1 2.875 -0.370 2.226 1.00 0.00 H +HETATM 35 H9 UNL 1 5.071 0.684 -2.131 1.00 0.00 H +HETATM 36 H10 UNL 1 2.878 1.418 -3.009 1.00 0.00 H +HETATM 37 H11 UNL 1 2.022 -0.124 -2.794 1.00 0.00 H +HETATM 38 H12 UNL 1 1.354 2.531 -1.351 1.00 0.00 H +HETATM 39 H13 UNL 1 0.431 1.774 -2.676 1.00 0.00 H +HETATM 40 H14 UNL 1 7.402 0.536 1.896 1.00 0.00 H +HETATM 41 H15 UNL 1 7.360 -1.193 1.460 1.00 0.00 H +HETATM 42 H16 UNL 1 -5.018 0.793 -2.570 1.00 0.00 H +HETATM 43 H17 UNL 1 -5.038 -0.662 -1.572 1.00 0.00 H +HETATM 44 H18 UNL 1 -5.809 0.875 -0.998 1.00 0.00 H +CONECT 1 2 27 28 29 +CONECT 2 3 +CONECT 3 4 12 12 +CONECT 4 5 5 24 +CONECT 5 6 10 +CONECT 6 7 7 30 +CONECT 7 8 20 +CONECT 8 9 9 13 +CONECT 9 10 31 +CONECT 10 11 11 +CONECT 11 12 32 +CONECT 12 33 +CONECT 13 14 18 18 +CONECT 14 15 15 34 +CONECT 15 16 23 +CONECT 16 17 17 21 +CONECT 17 18 35 +CONECT 18 19 +CONECT 19 20 36 37 +CONECT 20 38 39 +CONECT 21 22 +CONECT 22 23 40 41 +CONECT 24 25 +CONECT 25 42 43 44 +END diff --git a/structures_3d/VKJGBAJNNALVAV-UHFFFAOYSA-M.sdf b/structures_3d/VKJGBAJNNALVAV-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8c045972238dd309e8060fb0b7883362cd0df404 --- /dev/null +++ b/structures_3d/VKJGBAJNNALVAV-UHFFFAOYSA-M.sdf @@ -0,0 +1,97 @@ + + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + -6.0776 -0.9952 2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3121 -0.4029 1.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9505 -0.5200 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2029 0.1408 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7839 0.1321 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9980 0.8102 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3555 0.7915 -0.8048 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0201 0.1168 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2766 -0.5861 1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1213 -0.5803 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8729 -1.2695 2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2697 -1.2341 2.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4967 0.1499 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2935 -0.1408 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6686 -0.1294 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2830 0.1570 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5578 0.4595 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1570 0.4721 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3155 0.8068 -2.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0940 1.5778 -1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6368 0.1090 0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8111 -0.2457 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5587 -0.3931 2.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7300 0.8787 -0.9884 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9682 0.4308 -1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9657 -2.0843 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1311 -0.7689 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8155 -0.5684 3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4534 1.3896 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7847 -1.1579 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3856 -1.8349 2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7987 -1.7731 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8755 -0.3701 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0705 0.6842 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8784 1.4175 -3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0223 -0.1239 -2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3541 2.5305 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4308 1.7744 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4016 0.5360 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3595 -1.1930 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0177 0.7934 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0379 -0.6618 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8094 0.8747 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 8 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 16 21 1 0 + 21 22 1 0 + 22 23 1 0 + 4 24 1 0 + 24 25 1 0 + 12 3 2 0 + 10 5 1 0 + 20 7 1 0 + 18 13 2 0 + 23 15 1 0 + 1 27 1 0 + 1 28 1 0 + 1 29 1 0 + 6 30 1 0 + 9 31 1 0 + 11 32 1 0 + 12 33 1 0 + 14 34 1 0 + 17 35 1 0 + 19 36 1 0 + 19 37 1 0 + 20 38 1 0 + 20 39 1 0 + 22 40 1 0 + 22 41 1 0 + 25 42 1 0 + 25 43 1 0 + 25 44 1 0 +M CHG 2 7 1 26 -1 +M END diff --git a/structures_3d/VKJGBAJNNALVAV-UHFFFAOYSA-M.xyz b/structures_3d/VKJGBAJNNALVAV-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..635ac5314d60867899d8e5037f317b8e0ccaf5a7 --- /dev/null +++ b/structures_3d/VKJGBAJNNALVAV-UHFFFAOYSA-M.xyz @@ -0,0 +1,46 @@ +44 + +C -6.077592 -0.995245 2.044960 +O -5.312111 -0.402863 1.001404 +C -3.950522 -0.519960 1.044325 +C -3.202898 0.140820 0.049674 +C -1.783911 0.132097 0.093507 +C -0.998000 0.810232 -0.843825 +N 0.355455 0.791458 -0.804795 +C 1.020104 0.116822 0.175308 +C 0.276636 -0.586095 1.134402 +C -1.121294 -0.580259 1.103451 +C -1.872929 -1.269471 2.061362 +C -3.269731 -1.234136 2.034382 +C 2.496671 0.149913 0.126034 +C 3.293496 -0.140784 1.250959 +C 4.668593 -0.129413 1.118790 +C 5.282992 0.156969 -0.072273 +C 4.557825 0.459459 -1.200463 +C 3.156990 0.472061 -1.094196 +C 2.315509 0.806788 -2.294400 +C 1.093973 1.577808 -1.827808 +O 6.636752 0.108991 0.015560 +C 6.811105 -0.245704 1.404768 +O 5.558711 -0.393135 2.111403 +O -3.730013 0.878714 -0.988416 +C -4.968234 0.430755 -1.538039 +Cl 0.000000 0.000000 0.000000 +H -5.965724 -2.084281 2.044144 +H -7.131145 -0.768903 1.854886 +H -5.815469 -0.568438 3.018562 +H -1.453408 1.389602 -1.643615 +H 0.784715 -1.157870 1.908904 +H -1.385604 -1.834870 2.855566 +H -3.798669 -1.773100 2.815907 +H 2.875484 -0.370054 2.226419 +H 5.070512 0.684229 -2.131260 +H 2.878417 1.417514 -3.008881 +H 2.022339 -0.123852 -2.794151 +H 1.354097 2.530546 -1.350593 +H 0.430790 1.774382 -2.676483 +H 7.401585 0.536027 1.896089 +H 7.359546 -1.193012 1.460208 +H -5.017745 0.793424 -2.569666 +H -5.037939 -0.661837 -1.572498 +H -5.809355 0.874671 -0.998084 diff --git a/structures_3d/VKLGGRGIKDSFHK-UHFFFAOYSA-N.pdb b/structures_3d/VKLGGRGIKDSFHK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4cc635cdb46e2bf3930609258f4ff854b3a0d992 --- /dev/null +++ b/structures_3d/VKLGGRGIKDSFHK-UHFFFAOYSA-N.pdb @@ -0,0 +1,77 @@ +HETATM 1 C1 UNL 1 -7.467 -1.766 -0.499 1.00 0.00 C +HETATM 2 N1 UNL 1 -6.913 -0.420 -0.416 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -5.869 -0.078 0.354 1.00 0.00 C +HETATM 4 N2 UNL 1 -5.642 1.232 0.174 1.00 0.00 N +HETATM 5 C3 UNL 1 -6.568 1.739 -0.726 1.00 0.00 C +HETATM 6 C4 UNL 1 -7.365 0.695 -1.103 1.00 0.00 C +HETATM 7 C5 UNL 1 -4.606 2.000 0.868 1.00 0.00 C +HETATM 8 C6 UNL 1 -3.253 1.379 0.620 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.767 1.207 -0.682 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.498 0.658 -0.904 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.673 0.272 0.164 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.169 0.449 1.466 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.438 0.996 1.693 1.00 0.00 C +HETATM 14 C12 UNL 1 0.670 -0.291 -0.074 1.00 0.00 C +HETATM 15 C13 UNL 1 1.585 0.347 -0.927 1.00 0.00 C +HETATM 16 C14 UNL 1 2.854 -0.194 -1.170 1.00 0.00 C +HETATM 17 C15 UNL 1 3.250 -1.390 -0.558 1.00 0.00 C +HETATM 18 C16 UNL 1 2.345 -2.033 0.297 1.00 0.00 C +HETATM 19 C17 UNL 1 1.077 -1.489 0.536 1.00 0.00 C +HETATM 20 C18 UNL 1 4.602 -1.996 -0.842 1.00 0.00 C +HETATM 21 N3 UNL 1 5.658 -1.042 -0.497 1.00 0.00 N +HETATM 22 C19 UNL 1 6.678 -0.616 -1.335 1.00 0.00 C +HETATM 23 C20 UNL 1 7.460 0.234 -0.604 1.00 0.00 C +HETATM 24 N4 UNL 1 6.904 0.299 0.662 1.00 0.00 N1+ +HETATM 25 C21 UNL 1 5.813 -0.480 0.712 1.00 0.00 C +HETATM 26 C22 UNL 1 7.405 1.085 1.782 1.00 0.00 C +HETATM 27 H1 UNL 1 -6.756 -2.407 -1.027 1.00 0.00 H +HETATM 28 H2 UNL 1 -8.418 -1.751 -1.038 1.00 0.00 H +HETATM 29 H3 UNL 1 -7.630 -2.147 0.512 1.00 0.00 H +HETATM 30 H4 UNL 1 -5.312 -0.743 1.005 1.00 0.00 H +HETATM 31 H5 UNL 1 -6.541 2.784 -0.984 1.00 0.00 H +HETATM 32 H6 UNL 1 -8.204 0.601 -1.771 1.00 0.00 H +HETATM 33 H7 UNL 1 -4.859 2.003 1.934 1.00 0.00 H +HETATM 34 H8 UNL 1 -4.608 3.037 0.515 1.00 0.00 H +HETATM 35 H9 UNL 1 -3.366 1.504 -1.542 1.00 0.00 H +HETATM 36 H10 UNL 1 -1.156 0.532 -1.931 1.00 0.00 H +HETATM 37 H11 UNL 1 -0.555 0.180 2.324 1.00 0.00 H +HETATM 38 H12 UNL 1 -2.767 1.132 2.723 1.00 0.00 H +HETATM 39 H13 UNL 1 1.314 1.283 -1.415 1.00 0.00 H +HETATM 40 H14 UNL 1 3.524 0.330 -1.850 1.00 0.00 H +HETATM 41 H15 UNL 1 2.603 -2.976 0.778 1.00 0.00 H +HETATM 42 H16 UNL 1 0.393 -2.027 1.191 1.00 0.00 H +HETATM 43 H17 UNL 1 4.770 -2.901 -0.248 1.00 0.00 H +HETATM 44 H18 UNL 1 4.672 -2.267 -1.901 1.00 0.00 H +HETATM 45 H19 UNL 1 6.718 -0.977 -2.349 1.00 0.00 H +HETATM 46 H20 UNL 1 8.349 0.801 -0.822 1.00 0.00 H +HETATM 47 H21 UNL 1 5.174 -0.627 1.576 1.00 0.00 H +HETATM 48 H22 UNL 1 8.421 1.432 1.576 1.00 0.00 H +HETATM 49 H23 UNL 1 7.412 0.462 2.681 1.00 0.00 H +HETATM 50 H24 UNL 1 6.745 1.944 1.932 1.00 0.00 H +CONECT 1 2 27 28 29 +CONECT 2 3 3 6 +CONECT 3 4 30 +CONECT 4 5 7 +CONECT 5 6 6 31 +CONECT 6 32 +CONECT 7 8 33 34 +CONECT 8 9 13 13 +CONECT 9 10 10 35 +CONECT 10 11 36 +CONECT 11 12 12 14 +CONECT 12 13 37 +CONECT 13 38 +CONECT 14 15 19 19 +CONECT 15 16 16 39 +CONECT 16 17 40 +CONECT 17 18 18 20 +CONECT 18 19 41 +CONECT 19 42 +CONECT 20 21 43 44 +CONECT 21 22 25 +CONECT 22 23 23 45 +CONECT 23 24 46 +CONECT 24 25 25 26 +CONECT 25 47 +CONECT 26 48 49 50 +END diff --git a/structures_3d/VKLGGRGIKDSFHK-UHFFFAOYSA-N.sdf b/structures_3d/VKLGGRGIKDSFHK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8d807749f6ef68186bc01b05c156eb3db52f1339 --- /dev/null +++ b/structures_3d/VKLGGRGIKDSFHK-UHFFFAOYSA-N.sdf @@ -0,0 +1,109 @@ + + RDKit 3D + + 50 53 0 0 0 0 0 0 0 0999 V2000 + -7.4667 -1.7657 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9129 -0.4195 -0.4165 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8690 -0.0780 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6417 1.2324 0.1736 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5678 1.7387 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3650 0.6948 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6057 2.0002 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2535 1.3793 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7669 1.2072 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4980 0.6584 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6726 0.2718 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1687 0.4486 1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4379 0.9962 1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6705 -0.2911 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5850 0.3469 -0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8535 -0.1938 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2495 -1.3904 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3454 -2.0335 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0772 -1.4885 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6015 -1.9960 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6579 -1.0420 -0.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6782 -0.6164 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4603 0.2338 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9042 0.2988 0.6616 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8127 -0.4798 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4050 1.0851 1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7556 -2.4066 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4181 -1.7513 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6296 -2.1469 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3124 -0.7428 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5412 2.7839 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2044 0.6009 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8587 2.0028 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6076 3.0373 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3657 1.5040 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1564 0.5319 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5546 0.1803 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7665 1.1322 2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3144 1.2827 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5239 0.3298 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6032 -2.9765 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3931 -2.0269 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7701 -2.9012 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6716 -2.2665 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7182 -0.9766 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3495 0.8010 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1741 -0.6274 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4209 1.4324 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4121 0.4621 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7452 1.9439 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 11 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 17 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 24 26 1 0 + 6 2 1 0 + 13 8 2 0 + 19 14 2 0 + 25 21 1 0 + 1 27 1 0 + 1 28 1 0 + 1 29 1 0 + 3 30 1 0 + 5 31 1 0 + 6 32 1 0 + 7 33 1 0 + 7 34 1 0 + 9 35 1 0 + 10 36 1 0 + 12 37 1 0 + 13 38 1 0 + 15 39 1 0 + 16 40 1 0 + 18 41 1 0 + 19 42 1 0 + 20 43 1 0 + 20 44 1 0 + 22 45 1 0 + 23 46 1 0 + 25 47 1 0 + 26 48 1 0 + 26 49 1 0 + 26 50 1 0 +M CHG 2 2 1 24 1 +M END diff --git a/structures_3d/VKLGGRGIKDSFHK-UHFFFAOYSA-N.xyz b/structures_3d/VKLGGRGIKDSFHK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b79f64928089e1fea97c34b28aca411da5a431c1 --- /dev/null +++ b/structures_3d/VKLGGRGIKDSFHK-UHFFFAOYSA-N.xyz @@ -0,0 +1,52 @@ +50 + +C -7.466702 -1.765697 -0.499397 +N -6.912918 -0.419540 -0.416472 +C -5.868969 -0.078011 0.353969 +N -5.641698 1.232440 0.173618 +C -6.567838 1.738699 -0.725945 +C -7.364986 0.694760 -1.102578 +C -4.605740 2.000152 0.868003 +C -3.253453 1.379261 0.620402 +C -2.766862 1.207209 -0.682253 +C -1.497968 0.658371 -0.904066 +C -0.672603 0.271754 0.164183 +C -1.168699 0.448637 1.465510 +C -2.437915 0.996201 1.693169 +C 0.670459 -0.291077 -0.073798 +C 1.584988 0.346865 -0.927344 +C 2.853529 -0.193783 -1.170330 +C 3.249512 -1.390371 -0.558435 +C 2.345396 -2.033481 0.296899 +C 1.077191 -1.488523 0.535723 +C 4.601500 -1.995987 -0.842050 +N 5.657858 -1.041986 -0.497225 +C 6.678164 -0.616361 -1.334523 +C 7.460324 0.233827 -0.604451 +N 6.904218 0.298849 0.661647 +C 5.812716 -0.479807 0.711845 +C 7.405043 1.085146 1.782500 +H -6.755559 -2.406601 -1.027147 +H -8.418142 -1.751259 -1.037596 +H -7.629579 -2.146910 0.512475 +H -5.312366 -0.742816 1.005256 +H -6.541177 2.783865 -0.984078 +H -8.204399 0.600885 -1.770581 +H -4.858742 2.002781 1.934179 +H -4.607586 3.037288 0.515312 +H -3.365712 1.504002 -1.541739 +H -1.156351 0.531884 -1.930959 +H -0.554633 0.180345 2.324453 +H -2.766530 1.132221 2.722880 +H 1.314374 1.282742 -1.415256 +H 3.523926 0.329827 -1.850013 +H 2.603197 -2.976454 0.777565 +H 0.393103 -2.026874 1.190743 +H 4.770097 -2.901206 -0.247885 +H 4.671629 -2.266521 -1.901373 +H 6.718162 -0.976638 -2.348555 +H 8.349470 0.800952 -0.822184 +H 5.174091 -0.627450 1.575702 +H 8.420895 1.432393 1.576300 +H 7.412081 0.462083 2.681107 +H 6.745205 1.943914 1.931854 diff --git a/structures_3d/VKSVEHYLRGITRK-UHFFFAOYSA-N.pdb b/structures_3d/VKSVEHYLRGITRK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5960aa43f8800600e311d44be4c3cdf53ed18949 --- /dev/null +++ b/structures_3d/VKSVEHYLRGITRK-UHFFFAOYSA-N.pdb @@ -0,0 +1,141 @@ +HETATM 1 C1 UNL 1 -1.469 -4.134 -1.677 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.256 -3.008 -1.253 1.00 0.00 N +HETATM 3 C2 UNL 1 -3.041 -2.984 -0.060 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.744 -1.598 -0.089 1.00 0.00 C +HETATM 5 N2 UNL 1 -3.275 -0.996 -1.301 1.00 0.00 N +HETATM 6 C4 UNL 1 -2.497 -1.885 -2.035 1.00 0.00 C +HETATM 7 O1 UNL 1 -2.144 -1.734 -3.190 1.00 0.00 O +HETATM 8 C5 UNL 1 -3.783 0.236 -1.840 1.00 0.00 C +HETATM 9 N3 UNL 1 -3.120 1.398 -1.314 1.00 0.00 N +HETATM 10 C6 UNL 1 -3.506 2.068 -0.109 1.00 0.00 C +HETATM 11 C7 UNL 1 -2.629 3.351 -0.095 1.00 0.00 C +HETATM 12 N4 UNL 1 -1.850 3.263 -1.288 1.00 0.00 N +HETATM 13 C8 UNL 1 -2.235 2.172 -2.058 1.00 0.00 C +HETATM 14 O2 UNL 1 -1.907 1.964 -3.212 1.00 0.00 O +HETATM 15 C9 UNL 1 -0.923 4.272 -1.723 1.00 0.00 C +HETATM 16 N5 UNL 1 0.412 4.035 -1.246 1.00 0.00 N +HETATM 17 C10 UNL 1 0.956 4.521 -0.007 1.00 0.00 C +HETATM 18 C11 UNL 1 2.397 3.912 0.036 1.00 0.00 C +HETATM 19 N6 UNL 1 2.487 3.169 -1.195 1.00 0.00 N +HETATM 20 C12 UNL 1 1.339 3.293 -1.959 1.00 0.00 C +HETATM 21 O3 UNL 1 1.183 2.827 -3.073 1.00 0.00 O +HETATM 22 C13 UNL 1 3.538 2.248 -1.546 1.00 0.00 C +HETATM 23 N7 UNL 1 3.256 0.907 -1.116 1.00 0.00 N +HETATM 24 C14 UNL 1 2.497 0.605 0.062 1.00 0.00 C +HETATM 25 C15 UNL 1 2.398 -0.922 0.071 1.00 0.00 C +HETATM 26 N8 UNL 1 3.111 -1.333 -1.103 1.00 0.00 N +HETATM 27 C16 UNL 1 3.660 -0.248 -1.771 1.00 0.00 C +HETATM 28 O4 UNL 1 4.381 -0.300 -2.753 1.00 0.00 O +HETATM 29 C17 UNL 1 3.217 -2.704 -1.518 1.00 0.00 C +HETATM 30 N9 UNL 1 2.056 -3.477 -1.158 1.00 0.00 N +HETATM 31 C18 UNL 1 1.871 -4.189 0.081 1.00 0.00 C +HETATM 32 C19 UNL 1 0.363 -4.606 0.043 1.00 0.00 C +HETATM 33 N10 UNL 1 -0.114 -4.068 -1.202 1.00 0.00 N +HETATM 34 C20 UNL 1 0.901 -3.460 -1.922 1.00 0.00 C +HETATM 35 O5 UNL 1 0.807 -2.990 -3.041 1.00 0.00 O +HETATM 36 N11 UNL 1 -0.180 -4.049 1.253 1.00 0.00 N +HETATM 37 C21 UNL 1 -1.558 -4.109 1.656 1.00 0.00 C +HETATM 38 N12 UNL 1 -2.322 -2.991 1.174 1.00 0.00 N +HETATM 39 C22 UNL 1 -2.606 -1.857 1.925 1.00 0.00 C +HETATM 40 O6 UNL 1 -2.317 -1.690 3.096 1.00 0.00 O +HETATM 41 N13 UNL 1 -3.342 -0.979 1.137 1.00 0.00 N +HETATM 42 C23 UNL 1 -3.878 0.261 1.630 1.00 0.00 C +HETATM 43 N14 UNL 1 -3.187 1.415 1.124 1.00 0.00 N +HETATM 44 C24 UNL 1 -2.341 2.199 1.903 1.00 0.00 C +HETATM 45 O7 UNL 1 -2.076 2.008 3.076 1.00 0.00 O +HETATM 46 N15 UNL 1 -1.915 3.279 1.140 1.00 0.00 N +HETATM 47 C25 UNL 1 -1.012 4.294 1.610 1.00 0.00 C +HETATM 48 N16 UNL 1 0.346 4.051 1.208 1.00 0.00 N +HETATM 49 C26 UNL 1 1.234 3.319 1.981 1.00 0.00 C +HETATM 50 O8 UNL 1 1.019 2.869 3.091 1.00 0.00 O +HETATM 51 N17 UNL 1 2.421 3.186 1.280 1.00 0.00 N +HETATM 52 C27 UNL 1 3.452 2.271 1.700 1.00 0.00 C +HETATM 53 N18 UNL 1 3.194 0.924 1.275 1.00 0.00 N +HETATM 54 C28 UNL 1 3.561 -0.221 1.967 1.00 0.00 C +HETATM 55 O9 UNL 1 4.228 -0.258 2.987 1.00 0.00 O +HETATM 56 N19 UNL 1 3.048 -1.316 1.287 1.00 0.00 N +HETATM 57 C29 UNL 1 3.130 -2.680 1.728 1.00 0.00 C +HETATM 58 N20 UNL 1 1.990 -3.459 1.317 1.00 0.00 N +HETATM 59 C30 UNL 1 0.795 -3.429 2.017 1.00 0.00 C +HETATM 60 O10 UNL 1 0.641 -2.942 3.122 1.00 0.00 O +HETATM 61 H1 UNL 1 -1.452 -4.154 -2.772 1.00 0.00 H +HETATM 62 H2 UNL 1 -1.933 -5.063 -1.331 1.00 0.00 H +HETATM 63 H3 UNL 1 -3.772 -3.800 -0.074 1.00 0.00 H +HETATM 64 H4 UNL 1 -4.833 -1.713 -0.119 1.00 0.00 H +HETATM 65 H5 UNL 1 -4.856 0.306 -1.630 1.00 0.00 H +HETATM 66 H6 UNL 1 -3.665 0.222 -2.929 1.00 0.00 H +HETATM 67 H7 UNL 1 -4.571 2.322 -0.140 1.00 0.00 H +HETATM 68 H8 UNL 1 -3.249 4.255 -0.117 1.00 0.00 H +HETATM 69 H9 UNL 1 -0.905 4.278 -2.818 1.00 0.00 H +HETATM 70 H10 UNL 1 -1.263 5.257 -1.387 1.00 0.00 H +HETATM 71 H11 UNL 1 0.977 5.616 -0.013 1.00 0.00 H +HETATM 72 H12 UNL 1 3.172 4.686 0.051 1.00 0.00 H +HETATM 73 H13 UNL 1 3.676 2.246 -2.633 1.00 0.00 H +HETATM 74 H14 UNL 1 4.477 2.579 -1.091 1.00 0.00 H +HETATM 75 H15 UNL 1 1.498 1.052 0.033 1.00 0.00 H +HETATM 76 H16 UNL 1 1.350 -1.238 0.046 1.00 0.00 H +HETATM 77 H17 UNL 1 4.106 -3.149 -1.059 1.00 0.00 H +HETATM 78 H18 UNL 1 3.354 -2.732 -2.605 1.00 0.00 H +HETATM 79 H19 UNL 1 2.539 -5.057 0.105 1.00 0.00 H +HETATM 80 H20 UNL 1 0.242 -5.695 0.049 1.00 0.00 H +HETATM 81 H21 UNL 1 -2.004 -5.044 1.299 1.00 0.00 H +HETATM 82 H22 UNL 1 -1.600 -4.114 2.750 1.00 0.00 H +HETATM 83 H23 UNL 1 -3.820 0.263 2.724 1.00 0.00 H +HETATM 84 H24 UNL 1 -4.938 0.328 1.361 1.00 0.00 H +HETATM 85 H25 UNL 1 -1.334 5.275 1.243 1.00 0.00 H +HETATM 86 H26 UNL 1 -1.052 4.316 2.704 1.00 0.00 H +HETATM 87 H27 UNL 1 3.532 2.285 2.793 1.00 0.00 H +HETATM 88 H28 UNL 1 4.414 2.597 1.291 1.00 0.00 H +HETATM 89 H29 UNL 1 4.041 -3.132 1.323 1.00 0.00 H +HETATM 90 H30 UNL 1 3.208 -2.692 2.821 1.00 0.00 H +CONECT 1 2 33 61 62 +CONECT 2 3 6 +CONECT 3 4 38 63 +CONECT 4 5 41 64 +CONECT 5 6 8 +CONECT 6 7 7 +CONECT 8 9 65 66 +CONECT 9 10 13 +CONECT 10 11 43 67 +CONECT 11 12 46 68 +CONECT 12 13 15 +CONECT 13 14 14 +CONECT 15 16 69 70 +CONECT 16 17 20 +CONECT 17 18 48 71 +CONECT 18 19 51 72 +CONECT 19 20 22 +CONECT 20 21 21 +CONECT 22 23 73 74 +CONECT 23 24 27 +CONECT 24 25 53 75 +CONECT 25 26 56 76 +CONECT 26 27 29 +CONECT 27 28 28 +CONECT 29 30 77 78 +CONECT 30 31 34 +CONECT 31 32 58 79 +CONECT 32 33 36 80 +CONECT 33 34 +CONECT 34 35 35 +CONECT 36 37 59 +CONECT 37 38 81 82 +CONECT 38 39 +CONECT 39 40 40 41 +CONECT 41 42 +CONECT 42 43 83 84 +CONECT 43 44 +CONECT 44 45 45 46 +CONECT 46 47 +CONECT 47 48 85 86 +CONECT 48 49 +CONECT 49 50 50 51 +CONECT 51 52 +CONECT 52 53 87 88 +CONECT 53 54 +CONECT 54 55 55 56 +CONECT 56 57 +CONECT 57 58 89 90 +CONECT 58 59 +CONECT 59 60 60 +END diff --git a/structures_3d/VKSVEHYLRGITRK-UHFFFAOYSA-N.sdf b/structures_3d/VKSVEHYLRGITRK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..30adb018c9d9f9a6568f59860f32379da6b1a4d3 --- /dev/null +++ b/structures_3d/VKSVEHYLRGITRK-UHFFFAOYSA-N.sdf @@ -0,0 +1,200 @@ + + RDKit 3D + + 90105 0 0 0 0 0 0 0 0999 V2000 + -1.4686 -4.1338 -1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2559 -3.0085 -1.2533 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0405 -2.9836 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7435 -1.5983 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2750 -0.9957 -1.3009 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4967 -1.8852 -2.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1443 -1.7342 -3.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7828 0.2359 -1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1201 1.3976 -1.3142 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5055 2.0684 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6294 3.3515 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8499 3.2625 -1.2879 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2346 2.1716 -2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9065 1.9644 -3.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9233 4.2716 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4115 4.0349 -1.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9555 4.5208 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3969 3.9124 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4872 3.1687 -1.1947 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3389 3.2926 -1.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1831 2.8265 -3.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5381 2.2479 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2564 0.9071 -1.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4970 0.6047 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3979 -0.9224 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1112 -1.3335 -1.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6595 -0.2477 -1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3806 -0.2999 -2.7534 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2175 -2.7041 -1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0564 -3.4774 -1.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8710 -4.1894 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3629 -4.6063 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1140 -4.0678 -1.2018 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9014 -3.4597 -1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8070 -2.9898 -3.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1803 -4.0485 1.2526 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5584 -4.1093 1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3223 -2.9910 1.1743 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6055 -1.8570 1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3173 -1.6896 3.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3424 -0.9786 1.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8779 0.2608 1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1867 1.4148 1.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3414 2.1988 1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0758 2.0077 3.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9147 3.2787 1.1399 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0124 4.2940 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3459 4.0513 1.2084 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2336 3.3195 1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0185 2.8685 3.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4213 3.1861 1.2805 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4522 2.2713 1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1936 0.9244 1.2746 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5606 -0.2206 1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2281 -0.2583 2.9874 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0480 -1.3161 1.2872 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1304 -2.6803 1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9898 -3.4588 1.3172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7951 -3.4293 2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6407 -2.9419 3.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4518 -4.1544 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9333 -5.0632 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7721 -3.7998 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8334 -1.7127 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8558 0.3064 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6654 0.2222 -2.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5715 2.3224 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2494 4.2552 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9046 4.2785 -2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2632 5.2569 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9770 5.6161 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1719 4.6862 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6760 2.2458 -2.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4767 2.5794 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4982 1.0523 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3497 -1.2376 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1055 -3.1489 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3543 -2.7321 -2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5391 -5.0569 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2423 -5.6952 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0037 -5.0441 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6000 -4.1139 2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8201 0.2631 2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9378 0.3283 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3335 5.2745 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0524 4.3157 2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5319 2.2848 2.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4136 2.5971 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0415 -3.1321 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2083 -2.6919 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 12 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 19 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 26 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 2 0 + 32 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 2 0 + 39 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 2 0 + 44 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 2 0 + 49 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 2 0 + 54 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 2 0 + 33 1 1 0 + 59 36 1 0 + 6 2 1 0 + 51 18 1 0 + 38 3 1 0 + 41 4 1 0 + 13 9 1 0 + 27 23 1 0 + 34 30 1 0 + 43 10 1 0 + 46 11 1 0 + 20 16 1 0 + 53 24 1 0 + 48 17 1 0 + 56 25 1 0 + 58 31 1 0 + 1 61 1 0 + 1 62 1 0 + 3 63 1 0 + 4 64 1 0 + 8 65 1 0 + 8 66 1 0 + 10 67 1 0 + 11 68 1 0 + 15 69 1 0 + 15 70 1 0 + 17 71 1 0 + 18 72 1 0 + 22 73 1 0 + 22 74 1 0 + 24 75 1 0 + 25 76 1 0 + 29 77 1 0 + 29 78 1 0 + 31 79 1 0 + 32 80 1 0 + 37 81 1 0 + 37 82 1 0 + 42 83 1 0 + 42 84 1 0 + 47 85 1 0 + 47 86 1 0 + 52 87 1 0 + 52 88 1 0 + 57 89 1 0 + 57 90 1 0 +M END diff --git a/structures_3d/VKSVEHYLRGITRK-UHFFFAOYSA-N.xyz b/structures_3d/VKSVEHYLRGITRK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6fc40a70751c517b3108915b6bcf75834df154d2 --- /dev/null +++ b/structures_3d/VKSVEHYLRGITRK-UHFFFAOYSA-N.xyz @@ -0,0 +1,92 @@ +90 + +C -1.468599 -4.133836 -1.676821 +N -2.255947 -3.008491 -1.253311 +C -3.040532 -2.983628 -0.060186 +C -3.743522 -1.598346 -0.089455 +N -3.274988 -0.995743 -1.300901 +C -2.496652 -1.885212 -2.034850 +O -2.144317 -1.734193 -3.190374 +C -3.782819 0.235850 -1.840339 +N -3.120124 1.397621 -1.314237 +C -3.505541 2.068360 -0.109322 +C -2.629409 3.351453 -0.094500 +N -1.849911 3.262511 -1.287922 +C -2.234596 2.171558 -2.057553 +O -1.906504 1.964437 -3.211534 +C -0.923316 4.271582 -1.722579 +N 0.411548 4.034914 -1.245979 +C 0.955548 4.520811 -0.006584 +C 2.396902 3.912387 0.036209 +N 2.487176 3.168666 -1.194703 +C 1.338867 3.292565 -1.959249 +O 1.183145 2.826525 -3.073065 +C 3.538121 2.247872 -1.546042 +N 3.256371 0.907136 -1.115817 +C 2.496994 0.604663 0.062479 +C 2.397944 -0.922410 0.070986 +N 3.111217 -1.333484 -1.103245 +C 3.659505 -0.247715 -1.771060 +O 4.380587 -0.299924 -2.753406 +C 3.217494 -2.704094 -1.518195 +N 2.056419 -3.477352 -1.158023 +C 1.870967 -4.189378 0.080933 +C 0.362885 -4.606341 0.043456 +N -0.114004 -4.067753 -1.201811 +C 0.901403 -3.459746 -1.922319 +O 0.807011 -2.989783 -3.041304 +N -0.180348 -4.048530 1.252579 +C -1.558373 -4.109305 1.655614 +N -2.322298 -2.991037 1.174270 +C -2.605526 -1.857028 1.925452 +O -2.317342 -1.689633 3.096403 +N -3.342372 -0.978573 1.137404 +C -3.877947 0.260753 1.630243 +N -3.186654 1.414790 1.124151 +C -2.341390 2.198789 1.903008 +O -2.075785 2.007747 3.075633 +N -1.914690 3.278681 1.139862 +C -1.012373 4.293963 1.609735 +N 0.345907 4.051345 1.208360 +C 1.233625 3.319500 1.980540 +O 1.018514 2.868531 3.090575 +N 2.421321 3.186136 1.280494 +C 3.452170 2.271273 1.700179 +N 3.193561 0.924406 1.274632 +C 3.560611 -0.220587 1.967311 +O 4.228147 -0.258284 2.987442 +N 3.047990 -1.316091 1.287182 +C 3.130399 -2.680287 1.727861 +N 1.989776 -3.458825 1.317241 +C 0.795061 -3.429324 2.017477 +O 0.640699 -2.941943 3.122237 +H -1.451774 -4.154418 -2.771904 +H -1.933338 -5.063184 -1.331361 +H -3.772127 -3.799842 -0.074375 +H -4.833380 -1.712667 -0.118811 +H -4.855803 0.306444 -1.630458 +H -3.665391 0.222187 -2.928913 +H -4.571480 2.322381 -0.140255 +H -3.249433 4.255185 -0.117123 +H -0.904579 4.278483 -2.817823 +H -1.263249 5.256921 -1.387007 +H 0.976964 5.616062 -0.013243 +H 3.171877 4.686200 0.051250 +H 3.675955 2.245757 -2.632831 +H 4.476729 2.579422 -1.091290 +H 1.498208 1.052328 0.033103 +H 1.349712 -1.237629 0.045517 +H 4.105502 -3.148930 -1.058516 +H 3.354304 -2.732093 -2.604753 +H 2.539107 -5.056888 0.105384 +H 0.242288 -5.695153 0.048791 +H -2.003720 -5.044062 1.299240 +H -1.599957 -4.113941 2.750280 +H -3.820072 0.263057 2.723731 +H -4.937794 0.328257 1.361007 +H -1.333505 5.274544 1.243126 +H -1.052403 4.315719 2.704215 +H 3.531938 2.284760 2.792701 +H 4.413598 2.597145 1.291109 +H 4.041492 -3.132064 1.323404 +H 3.208323 -2.691930 2.820547 diff --git a/structures_3d/VLLNJDMHDJRNFK-UHFFFAOYSA-N.pdb b/structures_3d/VLLNJDMHDJRNFK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b2b679cd9a66d3ca66c5128a0d56e0482394d5b1 --- /dev/null +++ b/structures_3d/VLLNJDMHDJRNFK-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 1.667 0.092 -0.837 1.00 0.00 C +HETATM 2 C2 UNL 1 0.564 -0.938 -1.140 1.00 0.00 C +HETATM 3 C3 UNL 1 0.317 -1.797 0.113 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.117 -0.906 1.290 1.00 0.00 C +HETATM 5 C5 UNL 1 0.991 0.124 1.578 1.00 0.00 C +HETATM 6 C6 UNL 1 1.241 0.995 0.334 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.059 1.725 -0.040 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.171 0.704 -0.337 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.731 -0.196 -1.507 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.409 -0.163 0.912 1.00 0.00 C +HETATM 11 O1 UNL 1 -2.360 1.400 -0.680 1.00 0.00 O +HETATM 12 H1 UNL 1 2.603 -0.424 -0.590 1.00 0.00 H +HETATM 13 H2 UNL 1 1.864 0.702 -1.727 1.00 0.00 H +HETATM 14 H3 UNL 1 0.873 -1.578 -1.974 1.00 0.00 H +HETATM 15 H4 UNL 1 -0.458 -2.546 -0.094 1.00 0.00 H +HETATM 16 H5 UNL 1 1.229 -2.347 0.376 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.290 -1.523 2.179 1.00 0.00 H +HETATM 18 H7 UNL 1 1.915 -0.391 1.867 1.00 0.00 H +HETATM 19 H8 UNL 1 0.701 0.757 2.426 1.00 0.00 H +HETATM 20 H9 UNL 1 2.030 1.725 0.545 1.00 0.00 H +HETATM 21 H10 UNL 1 0.102 2.372 -0.912 1.00 0.00 H +HETATM 22 H11 UNL 1 -0.370 2.395 0.773 1.00 0.00 H +HETATM 23 H12 UNL 1 -0.586 0.407 -2.412 1.00 0.00 H +HETATM 24 H13 UNL 1 -1.526 -0.912 -1.752 1.00 0.00 H +HETATM 25 H14 UNL 1 -1.751 0.463 1.746 1.00 0.00 H +HETATM 26 H15 UNL 1 -2.220 -0.879 0.727 1.00 0.00 H +HETATM 27 H16 UNL 1 -3.050 0.740 -0.864 1.00 0.00 H +CONECT 1 2 6 12 13 +CONECT 2 3 9 14 +CONECT 3 4 15 16 +CONECT 4 5 10 17 +CONECT 5 6 18 19 +CONECT 6 7 20 +CONECT 7 8 21 22 +CONECT 8 9 10 11 +CONECT 9 23 24 +CONECT 10 25 26 +CONECT 11 27 +END diff --git a/structures_3d/VLLNJDMHDJRNFK-UHFFFAOYSA-N.sdf b/structures_3d/VLLNJDMHDJRNFK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0bc77c74807a2584e648bd3c7914b9e318d22598 --- /dev/null +++ b/structures_3d/VLLNJDMHDJRNFK-UHFFFAOYSA-N.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 1.6670 0.0917 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5641 -0.9381 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3166 -1.7971 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1166 -0.9056 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9906 0.1241 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2411 0.9949 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0592 1.7251 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1706 0.7037 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7315 -0.1957 -1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4088 -0.1633 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3603 1.3996 -0.6797 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6031 -0.4243 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8643 0.7017 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8735 -1.5784 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4579 -2.5459 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2289 -2.3466 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2895 -1.5227 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9151 -0.3914 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7013 0.7573 2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0298 1.7254 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1020 2.3724 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3697 2.3949 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5860 0.4072 -2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5260 -0.9122 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7506 0.4629 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2203 -0.8790 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0503 0.7396 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 8 11 1 0 + 6 1 1 0 + 9 2 1 0 + 10 4 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 9 23 1 0 + 9 24 1 0 + 10 25 1 0 + 10 26 1 0 + 11 27 1 0 +M END diff --git a/structures_3d/VLLNJDMHDJRNFK-UHFFFAOYSA-N.xyz b/structures_3d/VLLNJDMHDJRNFK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..597152977fbf18b428ca6779251e923e651ebfa9 --- /dev/null +++ b/structures_3d/VLLNJDMHDJRNFK-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C 1.667024 0.091712 -0.837074 +C 0.564100 -0.938128 -1.140472 +C 0.316552 -1.797141 0.112716 +C -0.116628 -0.905567 1.290473 +C 0.990634 0.124064 1.578394 +C 1.241085 0.994898 0.334209 +C -0.059196 1.725063 -0.039681 +C -1.170590 0.703684 -0.337222 +C -0.731473 -0.195727 -1.506692 +C -1.408815 -0.163328 0.912164 +O -2.360299 1.399582 -0.679693 +H 2.603069 -0.424277 -0.590428 +H 1.864320 0.701670 -1.727200 +H 0.873452 -1.578355 -1.973971 +H -0.457949 -2.545914 -0.094131 +H 1.228868 -2.346571 0.375550 +H -0.289504 -1.522730 2.179030 +H 1.915058 -0.391369 1.866536 +H 0.701304 0.757304 2.426093 +H 2.029808 1.725423 0.545288 +H 0.101992 2.372358 -0.911534 +H -0.369657 2.394911 0.772734 +H -0.586004 0.407160 -2.412374 +H -1.526048 -0.912219 -1.752122 +H -1.750568 0.462860 1.746422 +H -2.220282 -0.879007 0.727040 +H -3.050254 0.739646 -0.864058 diff --git a/structures_3d/VLPZWKKPNPQHOB-UHFFFAOYSA-P.pdb b/structures_3d/VLPZWKKPNPQHOB-UHFFFAOYSA-P.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ebc8b38e066d2aede86a6f0529df7c7d4985a65d --- /dev/null +++ b/structures_3d/VLPZWKKPNPQHOB-UHFFFAOYSA-P.pdb @@ -0,0 +1,57 @@ +HETATM 1 N1 UNL 1 2.498 2.874 1.445 1.00 0.00 N +HETATM 2 C1 UNL 1 2.332 1.646 0.875 1.00 0.00 C +HETATM 3 C2 UNL 1 2.971 1.485 -0.519 1.00 0.00 C +HETATM 4 N2 UNL 1 2.959 0.081 -0.889 1.00 0.00 N +HETATM 5 C3 UNL 1 1.825 -0.504 -1.410 1.00 0.00 C +HETATM 6 C4 UNL 1 1.762 -2.023 -1.188 1.00 0.00 C +HETATM 7 N3 UNL 1 1.092 -2.176 0.109 1.00 0.00 N +HETATM 8 C5 UNL 1 -0.271 -1.979 0.175 1.00 0.00 C +HETATM 9 C6 UNL 1 -0.885 -1.634 1.557 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.086 -0.684 1.325 1.00 0.00 C +HETATM 11 C8 UNL 1 -1.682 0.664 0.696 1.00 0.00 C +HETATM 12 C9 UNL 1 -2.706 1.278 -0.268 1.00 0.00 C +HETATM 13 C10 UNL 1 -3.031 0.511 -1.553 1.00 0.00 C +HETATM 14 N4 UNL 1 -1.827 0.055 -2.269 1.00 0.00 N1+ +HETATM 15 N5 UNL 1 0.067 -0.994 2.521 1.00 0.00 N1+ +HETATM 16 O1 UNL 1 -0.973 -1.994 -0.841 1.00 0.00 O +HETATM 17 O2 UNL 1 0.846 0.145 -1.792 1.00 0.00 O +HETATM 18 O3 UNL 1 1.678 0.765 1.447 1.00 0.00 O +HETATM 19 H1 UNL 1 2.158 3.055 2.383 1.00 0.00 H +HETATM 20 H2 UNL 1 3.112 3.583 1.055 1.00 0.00 H +HETATM 21 H3 UNL 1 4.012 1.817 -0.488 1.00 0.00 H +HETATM 22 H4 UNL 1 2.402 2.076 -1.243 1.00 0.00 H +HETATM 23 H5 UNL 1 3.716 -0.498 -0.541 1.00 0.00 H +HETATM 24 H6 UNL 1 2.759 -2.464 -1.123 1.00 0.00 H +HETATM 25 H7 UNL 1 1.191 -2.493 -1.994 1.00 0.00 H +HETATM 26 H8 UNL 1 1.690 -2.062 0.915 1.00 0.00 H +HETATM 27 H9 UNL 1 -1.224 -2.563 2.028 1.00 0.00 H +HETATM 28 H10 UNL 1 -2.821 -1.194 0.692 1.00 0.00 H +HETATM 29 H11 UNL 1 -2.594 -0.493 2.278 1.00 0.00 H +HETATM 30 H12 UNL 1 -1.510 1.378 1.511 1.00 0.00 H +HETATM 31 H13 UNL 1 -0.725 0.590 0.175 1.00 0.00 H +HETATM 32 H14 UNL 1 -3.643 1.457 0.274 1.00 0.00 H +HETATM 33 H15 UNL 1 -2.330 2.269 -0.555 1.00 0.00 H +HETATM 34 H16 UNL 1 -3.637 -0.379 -1.355 1.00 0.00 H +HETATM 35 H17 UNL 1 -3.583 1.157 -2.243 1.00 0.00 H +HETATM 36 H18 UNL 1 -1.481 -0.851 -1.895 1.00 0.00 H +HETATM 37 H19 UNL 1 -1.000 0.676 -2.220 1.00 0.00 H +HETATM 38 H20 UNL 1 -2.010 -0.117 -3.265 1.00 0.00 H +HETATM 39 H21 UNL 1 0.637 -0.235 2.082 1.00 0.00 H +HETATM 40 H22 UNL 1 0.729 -1.666 2.926 1.00 0.00 H +HETATM 41 H23 UNL 1 -0.420 -0.560 3.316 1.00 0.00 H +CONECT 1 2 19 20 +CONECT 2 3 18 18 +CONECT 3 4 21 22 +CONECT 4 5 23 +CONECT 5 6 17 17 +CONECT 6 7 24 25 +CONECT 7 8 26 +CONECT 8 9 16 16 +CONECT 9 10 15 27 +CONECT 10 11 28 29 +CONECT 11 12 30 31 +CONECT 12 13 32 33 +CONECT 13 14 34 35 +CONECT 14 36 37 38 +CONECT 15 39 40 41 +END diff --git a/structures_3d/VLPZWKKPNPQHOB-UHFFFAOYSA-P.sdf b/structures_3d/VLPZWKKPNPQHOB-UHFFFAOYSA-P.sdf new file mode 100644 index 0000000000000000000000000000000000000000..33db63b7b418fe3bf043d80f29589f636461b152 --- /dev/null +++ b/structures_3d/VLPZWKKPNPQHOB-UHFFFAOYSA-P.sdf @@ -0,0 +1,87 @@ + + RDKit 3D + + 41 40 0 0 0 0 0 0 0 0999 V2000 + 2.4980 2.8735 1.4453 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3317 1.6462 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9705 1.4853 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9588 0.0814 -0.8887 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8253 -0.5038 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7616 -2.0227 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0923 -2.1757 0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2706 -1.9790 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8851 -1.6341 1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0856 -0.6841 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6821 0.6636 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7058 1.2776 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0313 0.5105 -1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8267 0.0549 -2.2694 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0671 -0.9939 2.5213 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9727 -1.9944 -0.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8464 0.1451 -1.7919 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6780 0.7653 1.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1584 3.0553 2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1117 3.5830 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0119 1.8173 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4024 2.0761 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7157 -0.4977 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7591 -2.4641 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1913 -2.4929 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6898 -2.0625 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2235 -2.5625 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8211 -1.1940 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5938 -0.4934 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5101 1.3784 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7253 0.5898 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6426 1.4569 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3297 2.2685 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6366 -0.3787 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5829 1.1570 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4805 -0.8510 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9996 0.6761 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0101 -0.1170 -3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6370 -0.2350 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7295 -1.6661 2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4204 -0.5596 3.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 9 15 1 0 + 8 16 2 0 + 5 17 2 0 + 2 18 2 0 + 1 19 1 0 + 1 20 1 0 + 3 21 1 0 + 3 22 1 0 + 4 23 1 0 + 6 24 1 0 + 6 25 1 0 + 7 26 1 0 + 9 27 1 0 + 10 28 1 0 + 10 29 1 0 + 11 30 1 0 + 11 31 1 0 + 12 32 1 0 + 12 33 1 0 + 13 34 1 0 + 13 35 1 0 + 14 36 1 0 + 14 37 1 0 + 14 38 1 0 + 15 39 1 0 + 15 40 1 0 + 15 41 1 0 +M CHG 2 14 1 15 1 +M END diff --git a/structures_3d/VLPZWKKPNPQHOB-UHFFFAOYSA-P.xyz b/structures_3d/VLPZWKKPNPQHOB-UHFFFAOYSA-P.xyz new file mode 100644 index 0000000000000000000000000000000000000000..72b3660d8d20ae663a4267327f05f7a972ce78cb --- /dev/null +++ b/structures_3d/VLPZWKKPNPQHOB-UHFFFAOYSA-P.xyz @@ -0,0 +1,43 @@ +41 + +N 2.498037 2.873516 1.445328 +C 2.331687 1.646189 0.874979 +C 2.970506 1.485298 -0.518555 +N 2.958823 0.081407 -0.888680 +C 1.825257 -0.503792 -1.410107 +C 1.761594 -2.022701 -1.188185 +N 1.092310 -2.175715 0.108669 +C -0.270588 -1.978988 0.175277 +C -0.885135 -1.634054 1.556743 +C -2.085571 -0.684099 1.324560 +C -1.682060 0.663578 0.695585 +C -2.705767 1.277626 -0.268039 +C -3.031315 0.510524 -1.553475 +N -1.826733 0.054906 -2.269354 +N 0.067138 -0.993855 2.521299 +O -0.972712 -1.994441 -0.841006 +O 0.846374 0.145115 -1.791873 +O 1.677981 0.765266 1.447319 +H 2.158379 3.055306 2.382635 +H 3.111685 3.583015 1.054556 +H 4.011853 1.817340 -0.488317 +H 2.402419 2.076114 -1.242998 +H 3.715669 -0.497675 -0.541244 +H 2.759086 -2.464097 -1.122699 +H 1.191257 -2.492937 -1.993642 +H 1.689804 -2.062485 0.915468 +H -1.223519 -2.562500 2.027832 +H -2.821149 -1.194038 0.691965 +H -2.593820 -0.493351 2.278287 +H -1.510141 1.378390 1.511035 +H -0.725319 0.589836 0.174674 +H -3.642634 1.456925 0.273667 +H -2.329668 2.268531 -0.555307 +H -3.636595 -0.378716 -1.355254 +H -3.582898 1.157035 -2.243467 +H -1.480545 -0.850964 -1.894518 +H -0.999642 0.676061 -2.220491 +H -2.010114 -0.116988 -3.265482 +H 0.636954 -0.234968 2.081605 +H 0.729485 -1.666056 2.925769 +H -0.420375 -0.559561 3.316081 diff --git a/structures_3d/VLTRZXGMWDSKGL-UHFFFAOYSA-M.pdb b/structures_3d/VLTRZXGMWDSKGL-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ff9fdbb285a2106fb69f7f7af96a7deac368541a --- /dev/null +++ b/structures_3d/VLTRZXGMWDSKGL-UHFFFAOYSA-M.pdb @@ -0,0 +1,8 @@ +HETATM 1 O1 UNL 1 -1.074 -0.679 -0.698 1.00 0.00 O1- +HETATM 2 CL1 UNL 1 0.000 -0.000 -0.000 1.00 0.00 CL3+ +HETATM 3 O2 UNL 1 0.463 -0.828 1.097 1.00 0.00 O1- +HETATM 4 O3 UNL 1 -0.485 1.264 0.519 1.00 0.00 O1- +HETATM 5 O4 UNL 1 1.096 0.243 -0.918 1.00 0.00 O1- +CONECT 1 2 +CONECT 2 3 4 5 +END diff --git a/structures_3d/VLTRZXGMWDSKGL-UHFFFAOYSA-M.sdf b/structures_3d/VLTRZXGMWDSKGL-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..26a6d83d3dfc260a79976166449f7437a33df7d3 --- /dev/null +++ b/structures_3d/VLTRZXGMWDSKGL-UHFFFAOYSA-M.sdf @@ -0,0 +1,15 @@ + + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + -1.0739 -0.6792 -0.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.0000 -0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4626 -0.8277 1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4846 1.2641 0.5193 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0960 0.2428 -0.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 +M CHG 5 1 -1 2 3 3 -1 4 -1 5 -1 +M END diff --git a/structures_3d/VLTRZXGMWDSKGL-UHFFFAOYSA-M.xyz b/structures_3d/VLTRZXGMWDSKGL-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7e8f23f0c00bf22792351efb0307c546ba0e983a --- /dev/null +++ b/structures_3d/VLTRZXGMWDSKGL-UHFFFAOYSA-M.xyz @@ -0,0 +1,7 @@ +5 + +O -1.073922 -0.679194 -0.698492 +Cl 0.000000 -0.000000 -0.000000 +O 0.462579 -0.827721 1.096997 +O -0.484639 1.264102 0.519302 +O 1.095982 0.242813 -0.917807 diff --git a/structures_3d/VMXUWOKSQNHOCA-UKTHLTGXSA-N.pdb b/structures_3d/VMXUWOKSQNHOCA-UKTHLTGXSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6b106cd032f288006532a11eca8b0c401c0e5c0c --- /dev/null +++ b/structures_3d/VMXUWOKSQNHOCA-UKTHLTGXSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 -6.614 -2.605 0.657 1.00 0.00 C +HETATM 2 N1 UNL 1 -5.425 -2.545 -0.176 1.00 0.00 N +HETATM 3 C2 UNL 1 -4.515 -1.498 -0.163 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.932 -0.982 -1.266 1.00 0.00 C +HETATM 5 N2 UNL 1 -4.208 -1.440 -2.606 1.00 0.00 N1+ +HETATM 6 O1 UNL 1 -5.069 -2.311 -2.796 1.00 0.00 O +HETATM 7 O2 UNL 1 -3.544 -0.897 -3.499 1.00 0.00 O1- +HETATM 8 N3 UNL 1 -4.205 -1.004 1.098 1.00 0.00 N +HETATM 9 C4 UNL 1 -3.036 -0.227 1.501 1.00 0.00 C +HETATM 10 C5 UNL 1 -1.788 -1.110 1.598 1.00 0.00 C +HETATM 11 S1 UNL 1 -0.334 -0.199 2.214 1.00 0.00 S +HETATM 12 C6 UNL 1 0.067 0.770 0.722 1.00 0.00 C +HETATM 13 C7 UNL 1 1.356 1.489 0.873 1.00 0.00 C +HETATM 14 C8 UNL 1 1.850 2.393 1.792 1.00 0.00 C +HETATM 15 C9 UNL 1 3.158 2.725 1.368 1.00 0.00 C +HETATM 16 C10 UNL 1 3.389 2.005 0.213 1.00 0.00 C +HETATM 17 O3 UNL 1 2.286 1.266 -0.101 1.00 0.00 O +HETATM 18 C11 UNL 1 4.553 1.910 -0.717 1.00 0.00 C +HETATM 19 N4 UNL 1 5.329 0.666 -0.555 1.00 0.00 N +HETATM 20 C12 UNL 1 6.289 0.530 -1.650 1.00 0.00 C +HETATM 21 C13 UNL 1 6.026 0.622 0.731 1.00 0.00 C +HETATM 22 H1 UNL 1 -7.234 -1.714 0.513 1.00 0.00 H +HETATM 23 H2 UNL 1 -6.359 -2.699 1.717 1.00 0.00 H +HETATM 24 H3 UNL 1 -7.207 -3.482 0.382 1.00 0.00 H +HETATM 25 H4 UNL 1 -5.641 -2.847 -1.135 1.00 0.00 H +HETATM 26 H5 UNL 1 -3.219 -0.176 -1.294 1.00 0.00 H +HETATM 27 H6 UNL 1 -4.488 -1.678 1.807 1.00 0.00 H +HETATM 28 H7 UNL 1 -2.887 0.614 0.816 1.00 0.00 H +HETATM 29 H8 UNL 1 -3.255 0.208 2.484 1.00 0.00 H +HETATM 30 H9 UNL 1 -1.546 -1.569 0.634 1.00 0.00 H +HETATM 31 H10 UNL 1 -1.977 -1.932 2.297 1.00 0.00 H +HETATM 32 H11 UNL 1 0.112 0.093 -0.137 1.00 0.00 H +HETATM 33 H12 UNL 1 -0.728 1.500 0.542 1.00 0.00 H +HETATM 34 H13 UNL 1 1.329 2.757 2.667 1.00 0.00 H +HETATM 35 H14 UNL 1 3.855 3.398 1.847 1.00 0.00 H +HETATM 36 H15 UNL 1 4.151 1.958 -1.738 1.00 0.00 H +HETATM 37 H16 UNL 1 5.198 2.790 -0.595 1.00 0.00 H +HETATM 38 H17 UNL 1 7.013 1.353 -1.671 1.00 0.00 H +HETATM 39 H18 UNL 1 5.772 0.499 -2.616 1.00 0.00 H +HETATM 40 H19 UNL 1 6.841 -0.413 -1.564 1.00 0.00 H +HETATM 41 H20 UNL 1 6.609 -0.302 0.819 1.00 0.00 H +HETATM 42 H21 UNL 1 5.321 0.613 1.568 1.00 0.00 H +HETATM 43 H22 UNL 1 6.710 1.469 0.860 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 25 +CONECT 3 4 4 8 +CONECT 4 5 26 +CONECT 5 6 6 7 +CONECT 8 9 27 +CONECT 9 10 28 29 +CONECT 10 11 30 31 +CONECT 11 12 +CONECT 12 13 32 33 +CONECT 13 14 14 17 +CONECT 14 15 34 +CONECT 15 16 16 35 +CONECT 16 17 18 +CONECT 18 19 36 37 +CONECT 19 20 21 +CONECT 20 38 39 40 +CONECT 21 41 42 43 +END diff --git a/structures_3d/VMXUWOKSQNHOCA-UKTHLTGXSA-N.sdf b/structures_3d/VMXUWOKSQNHOCA-UKTHLTGXSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0ca0382a6ad4cb2a69d60b7627d6b94a23a414d7 --- /dev/null +++ b/structures_3d/VMXUWOKSQNHOCA-UKTHLTGXSA-N.sdf @@ -0,0 +1,92 @@ + + RDKit 3D + + 43 43 0 0 0 0 0 0 0 0999 V2000 + -6.6143 -2.6046 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4247 -2.5446 -0.1762 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5152 -1.4979 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9322 -0.9820 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2084 -1.4395 -2.6056 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0689 -2.3108 -2.7965 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5440 -0.8975 -3.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2049 -1.0040 1.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0360 -0.2267 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7882 -1.1102 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3338 -0.1988 2.2145 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0669 0.7699 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3565 1.4889 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8495 2.3930 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1583 2.7245 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3890 2.0053 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2857 1.2660 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5528 1.9102 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3285 0.6665 -0.5549 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2889 0.5297 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0264 0.6220 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2344 -1.7142 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3586 -2.6987 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2072 -3.4822 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6414 -2.8468 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2188 -0.1759 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4884 -1.6775 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8868 0.6139 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2548 0.2084 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5456 -1.5688 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9775 -1.9324 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1122 0.0925 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7284 1.4997 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3292 2.7568 2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8547 3.3978 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1505 1.9584 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1975 2.7904 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0126 1.3527 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7722 0.4991 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8414 -0.4130 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6090 -0.3022 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3211 0.6135 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7099 1.4693 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 3 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 3 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 17 13 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 2 25 1 0 + 4 26 1 0 + 8 27 1 0 + 9 28 1 0 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 12 32 1 0 + 12 33 1 0 + 14 34 1 0 + 15 35 1 0 + 18 36 1 0 + 18 37 1 0 + 20 38 1 0 + 20 39 1 0 + 20 40 1 0 + 21 41 1 0 + 21 42 1 0 + 21 43 1 0 +M CHG 2 5 1 7 -1 +M END diff --git a/structures_3d/VMXUWOKSQNHOCA-UKTHLTGXSA-N.xyz b/structures_3d/VMXUWOKSQNHOCA-UKTHLTGXSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..21418be2c9c208612ccce26e87d58cb9cdf24a9c --- /dev/null +++ b/structures_3d/VMXUWOKSQNHOCA-UKTHLTGXSA-N.xyz @@ -0,0 +1,45 @@ +43 + +C -6.614320 -2.604641 0.657268 +N -5.424671 -2.544601 -0.176207 +C -4.515249 -1.497913 -0.162592 +C -3.932204 -0.982021 -1.266158 +N -4.208413 -1.439512 -2.605627 +O -5.068916 -2.310801 -2.796498 +O -3.544046 -0.897471 -3.499354 +N -4.204946 -1.004019 1.098162 +C -3.036009 -0.226721 1.501211 +C -1.788239 -1.110223 1.598115 +S -0.333819 -0.198760 2.214496 +C 0.066904 0.769944 0.722348 +C 1.356469 1.488861 0.873021 +C 1.849502 2.392973 1.792282 +C 3.158257 2.724522 1.368047 +C 3.388997 2.005259 0.213138 +O 2.285731 1.265951 -0.100610 +C 4.552767 1.910167 -0.717472 +N 5.328547 0.666463 -0.554944 +C 6.288921 0.529732 -1.650070 +C 6.026382 0.622035 0.730718 +H -7.234396 -1.714154 0.513018 +H -6.358586 -2.698667 1.716674 +H -7.207250 -3.482236 0.381702 +H -5.641374 -2.846765 -1.134988 +H -3.218806 -0.175918 -1.294180 +H -4.488387 -1.677506 1.806641 +H -2.886806 0.613872 0.815858 +H -3.254802 0.208361 2.483957 +H -1.545595 -1.568827 0.633765 +H -1.977477 -1.932434 2.297495 +H 0.112166 0.092509 -0.136813 +H -0.728397 1.499667 0.542097 +H 1.329233 2.756817 2.667193 +H 3.854667 3.397823 1.847254 +H 4.150504 1.958386 -1.738323 +H 5.197524 2.790432 -0.594506 +H 7.012564 1.352703 -1.671156 +H 5.772212 0.499129 -2.616027 +H 6.841405 -0.412967 -1.563842 +H 6.608996 -0.302209 0.818640 +H 5.321103 0.613493 1.568055 +H 6.709857 1.469269 0.859737 diff --git a/structures_3d/VNWKTOKETHGBQD-UHFFFAOYSA-N.pdb b/structures_3d/VNWKTOKETHGBQD-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9d4ef8433119b96699e348e8d269c44a3abd23f8 --- /dev/null +++ b/structures_3d/VNWKTOKETHGBQD-UHFFFAOYSA-N.pdb @@ -0,0 +1,7 @@ +HETATM 1 C1 UNL 1 -0.000 -0.000 -0.000 1.00 0.00 C +HETATM 2 H1 UNL 1 -0.675 0.854 -0.085 1.00 0.00 H +HETATM 3 H2 UNL 1 -0.395 -0.836 -0.581 1.00 0.00 H +HETATM 4 H3 UNL 1 0.085 -0.294 1.049 1.00 0.00 H +HETATM 5 H4 UNL 1 0.986 0.276 -0.382 1.00 0.00 H +CONECT 1 2 3 4 5 +END diff --git a/structures_3d/VNWKTOKETHGBQD-UHFFFAOYSA-N.sdf b/structures_3d/VNWKTOKETHGBQD-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8b78229347d4c32e6b50d7dd14b760f6a8388860 --- /dev/null +++ b/structures_3d/VNWKTOKETHGBQD-UHFFFAOYSA-N.sdf @@ -0,0 +1,14 @@ + + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.0000 -0.0000 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6753 0.8541 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3949 -0.8359 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0848 -0.2937 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9855 0.2756 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 +M END diff --git a/structures_3d/VNWKTOKETHGBQD-UHFFFAOYSA-N.xyz b/structures_3d/VNWKTOKETHGBQD-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0037abfca179f9591c1cff94610f9c51a88a72d9 --- /dev/null +++ b/structures_3d/VNWKTOKETHGBQD-UHFFFAOYSA-N.xyz @@ -0,0 +1,7 @@ +5 + +C -0.000000 -0.000000 -0.000000 +H -0.675343 0.854123 -0.085361 +H -0.394946 -0.835938 -0.581485 +H 0.084754 -0.293741 1.048538 +H 0.985535 0.275556 -0.381692 diff --git a/structures_3d/VOFUROIFQGPCGE-UHFFFAOYSA-N.pdb b/structures_3d/VOFUROIFQGPCGE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6521f2421058b52b8b834de6f072e50ee85922b2 --- /dev/null +++ b/structures_3d/VOFUROIFQGPCGE-UHFFFAOYSA-N.pdb @@ -0,0 +1,65 @@ +HETATM 1 C1 UNL 1 -4.904 1.853 1.676 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.708 0.442 1.140 1.00 0.00 C +HETATM 3 N1 UNL 1 -3.734 0.426 0.041 1.00 0.00 N +HETATM 4 C3 UNL 1 -4.295 0.571 -1.310 1.00 0.00 C +HETATM 5 C4 UNL 1 -4.593 -0.788 -1.927 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.368 0.282 0.264 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.446 0.134 -0.788 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.071 -0.012 -0.559 1.00 0.00 C +HETATM 9 C8 UNL 1 0.448 -0.015 0.734 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.437 0.130 1.792 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.814 0.274 1.558 1.00 0.00 C +HETATM 12 N2 UNL 1 1.818 -0.158 1.001 1.00 0.00 N +HETATM 13 C11 UNL 1 2.601 -0.291 -0.027 1.00 0.00 C +HETATM 14 C12 UNL 1 4.063 -0.448 0.171 1.00 0.00 C +HETATM 15 C13 UNL 1 4.597 -0.451 1.468 1.00 0.00 C +HETATM 16 C14 UNL 1 5.972 -0.598 1.663 1.00 0.00 C +HETATM 17 C15 UNL 1 6.821 -0.742 0.567 1.00 0.00 C +HETATM 18 C16 UNL 1 6.296 -0.740 -0.726 1.00 0.00 C +HETATM 19 C17 UNL 1 4.916 -0.592 -0.922 1.00 0.00 C +HETATM 20 C18 UNL 1 4.380 -0.592 -2.294 1.00 0.00 C +HETATM 21 O1 UNL 1 5.106 -0.717 -3.272 1.00 0.00 O +HETATM 22 C19 UNL 1 2.928 -0.435 -2.468 1.00 0.00 C +HETATM 23 C20 UNL 1 2.097 -0.296 -1.433 1.00 0.00 C +HETATM 24 O2 UNL 1 0.735 -0.152 -1.665 1.00 0.00 O +HETATM 25 H1 UNL 1 -5.257 2.527 0.889 1.00 0.00 H +HETATM 26 H2 UNL 1 -3.974 2.269 2.076 1.00 0.00 H +HETATM 27 H3 UNL 1 -5.648 1.852 2.480 1.00 0.00 H +HETATM 28 H4 UNL 1 -4.429 -0.248 1.944 1.00 0.00 H +HETATM 29 H5 UNL 1 -5.677 0.072 0.780 1.00 0.00 H +HETATM 30 H6 UNL 1 -5.232 1.140 -1.260 1.00 0.00 H +HETATM 31 H7 UNL 1 -3.643 1.164 -1.961 1.00 0.00 H +HETATM 32 H8 UNL 1 -3.688 -1.396 -2.027 1.00 0.00 H +HETATM 33 H9 UNL 1 -5.304 -1.352 -1.313 1.00 0.00 H +HETATM 34 H10 UNL 1 -5.029 -0.664 -2.923 1.00 0.00 H +HETATM 35 H11 UNL 1 -1.773 0.117 -1.822 1.00 0.00 H +HETATM 36 H12 UNL 1 -0.060 0.133 2.811 1.00 0.00 H +HETATM 37 H13 UNL 1 -2.441 0.393 2.436 1.00 0.00 H +HETATM 38 H14 UNL 1 3.946 -0.340 2.333 1.00 0.00 H +HETATM 39 H15 UNL 1 6.379 -0.600 2.672 1.00 0.00 H +HETATM 40 H16 UNL 1 7.892 -0.857 0.718 1.00 0.00 H +HETATM 41 H17 UNL 1 6.964 -0.853 -1.578 1.00 0.00 H +HETATM 42 H18 UNL 1 2.566 -0.439 -3.489 1.00 0.00 H +CONECT 1 2 25 26 27 +CONECT 2 3 28 29 +CONECT 3 4 6 +CONECT 4 5 30 31 +CONECT 5 32 33 34 +CONECT 6 7 7 11 +CONECT 7 8 35 +CONECT 8 9 9 24 +CONECT 9 10 12 +CONECT 10 11 11 36 +CONECT 11 37 +CONECT 12 13 13 +CONECT 13 14 23 +CONECT 14 15 15 19 +CONECT 15 16 38 +CONECT 16 17 17 39 +CONECT 17 18 40 +CONECT 18 19 19 41 +CONECT 19 20 +CONECT 20 21 21 22 +CONECT 22 23 23 42 +CONECT 23 24 +END diff --git a/structures_3d/VOFUROIFQGPCGE-UHFFFAOYSA-N.sdf b/structures_3d/VOFUROIFQGPCGE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a76d94c4267f004481892dd531b901263528275a --- /dev/null +++ b/structures_3d/VOFUROIFQGPCGE-UHFFFAOYSA-N.sdf @@ -0,0 +1,92 @@ + + RDKit 3D + + 42 45 0 0 0 0 0 0 0 0999 V2000 + -4.9042 1.8529 1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7084 0.4420 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7338 0.4259 0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2951 0.5707 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5926 -0.7885 -1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3681 0.2819 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4463 0.1342 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0707 -0.0115 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4479 -0.0151 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4374 0.1296 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8145 0.2742 1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8184 -0.1581 1.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6012 -0.2914 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0626 -0.4479 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5969 -0.4515 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9721 -0.5984 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8212 -0.7425 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2962 -0.7398 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9161 -0.5924 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3797 -0.5919 -2.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1063 -0.7171 -3.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9282 -0.4352 -2.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0969 -0.2958 -1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7353 -0.1516 -1.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2572 2.5273 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9742 2.2685 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6475 1.8516 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4287 -0.2485 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6769 0.0721 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2322 1.1402 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6432 1.1635 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6881 -1.3960 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3036 -1.3517 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0291 -0.6636 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7734 0.1166 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0602 0.1329 2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4409 0.3930 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9461 -0.3399 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3792 -0.6002 2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8922 -0.8570 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9643 -0.8528 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5658 -0.4389 -3.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 2 0 + 23 24 1 0 + 11 6 1 0 + 24 8 1 0 + 23 13 1 0 + 19 14 1 0 + 1 25 1 0 + 1 26 1 0 + 1 27 1 0 + 2 28 1 0 + 2 29 1 0 + 4 30 1 0 + 4 31 1 0 + 5 32 1 0 + 5 33 1 0 + 5 34 1 0 + 7 35 1 0 + 10 36 1 0 + 11 37 1 0 + 15 38 1 0 + 16 39 1 0 + 17 40 1 0 + 18 41 1 0 + 22 42 1 0 +M END diff --git a/structures_3d/VOFUROIFQGPCGE-UHFFFAOYSA-N.xyz b/structures_3d/VOFUROIFQGPCGE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..92d052f3099c60dcbb5ff782812b6d98b3b82523 --- /dev/null +++ b/structures_3d/VOFUROIFQGPCGE-UHFFFAOYSA-N.xyz @@ -0,0 +1,44 @@ +42 + +C -4.904223 1.852923 1.676494 +C -4.708393 0.442006 1.140192 +N -3.733806 0.425931 0.040589 +C -4.295125 0.570719 -1.309678 +C -4.592602 -0.788485 -1.926710 +C -2.368070 0.281916 0.263615 +C -1.446278 0.134237 -0.787636 +C -0.070729 -0.011522 -0.558585 +C 0.447935 -0.015076 0.733839 +C -0.437437 0.129558 1.792270 +C -1.814498 0.274173 1.557772 +N 1.818421 -0.158123 1.000795 +C 2.601158 -0.291393 -0.026709 +C 4.062590 -0.447922 0.171098 +C 4.596912 -0.451453 1.467806 +C 5.972072 -0.598397 1.662806 +C 6.821185 -0.742494 0.567000 +C 6.296154 -0.739837 -0.725572 +C 4.916109 -0.592415 -0.922382 +C 4.379729 -0.591943 -2.294498 +O 5.106299 -0.717055 -3.272367 +C 2.928234 -0.435240 -2.467958 +C 2.096851 -0.295804 -1.433400 +O 0.735273 -0.151640 -1.664686 +H -5.257173 2.527319 0.889265 +H -3.974212 2.268528 2.075794 +H -5.647509 1.851643 2.479869 +H -4.428704 -0.248495 1.943650 +H -5.676924 0.072149 0.779706 +H -5.232152 1.140207 -1.260327 +H -3.643212 1.163529 -1.960976 +H -3.688145 -1.395971 -2.026828 +H -5.303579 -1.351693 -1.313185 +H -5.029101 -0.663596 -2.922581 +H -1.773448 0.116561 -1.821538 +H -0.060224 0.132871 2.811044 +H -2.440887 0.393006 2.436346 +H 3.946076 -0.339896 2.333230 +H 6.379185 -0.600177 2.671536 +H 7.892199 -0.856961 0.718481 +H 6.964270 -0.852783 -1.577786 +H 2.565783 -0.438904 -3.489103 diff --git a/structures_3d/VOXXWSYKYCBWHO-MRVPVSSYSA-N.pdb b/structures_3d/VOXXWSYKYCBWHO-MRVPVSSYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d9a2083bfa73c0f5852d0cf47c09b051f1777801 --- /dev/null +++ b/structures_3d/VOXXWSYKYCBWHO-MRVPVSSYSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 1.671 2.409 -0.626 1.00 0.00 C +HETATM 2 C2 UNL 1 1.047 2.247 0.609 1.00 0.00 C +HETATM 3 C3 UNL 1 0.587 0.989 1.001 1.00 0.00 C +HETATM 4 C4 UNL 1 0.747 -0.120 0.159 1.00 0.00 C +HETATM 5 C5 UNL 1 1.379 0.054 -1.080 1.00 0.00 C +HETATM 6 C6 UNL 1 1.838 1.313 -1.470 1.00 0.00 C +HETATM 7 C7 UNL 1 0.232 -1.481 0.573 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.142 -1.838 -0.007 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.225 -0.846 0.409 1.00 0.00 C +HETATM 10 O1 UNL 1 -2.895 -0.159 -0.347 1.00 0.00 O +HETATM 11 O2 UNL 1 -2.427 -0.792 1.741 1.00 0.00 O +HETATM 12 O3 UNL 1 -1.065 -1.981 -1.427 1.00 0.00 O +HETATM 13 H1 UNL 1 2.029 3.389 -0.931 1.00 0.00 H +HETATM 14 H2 UNL 1 0.919 3.102 1.268 1.00 0.00 H +HETATM 15 H3 UNL 1 0.105 0.882 1.971 1.00 0.00 H +HETATM 16 H4 UNL 1 1.518 -0.793 -1.749 1.00 0.00 H +HETATM 17 H5 UNL 1 2.327 1.438 -2.433 1.00 0.00 H +HETATM 18 H6 UNL 1 0.201 -1.533 1.669 1.00 0.00 H +HETATM 19 H7 UNL 1 0.967 -2.232 0.254 1.00 0.00 H +HETATM 20 H8 UNL 1 -1.446 -2.820 0.374 1.00 0.00 H +HETATM 21 H9 UNL 1 -3.154 -0.141 1.840 1.00 0.00 H +HETATM 22 H10 UNL 1 -1.214 -1.088 -1.797 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 15 +CONECT 4 5 7 +CONECT 5 6 6 16 +CONECT 6 17 +CONECT 7 8 18 19 +CONECT 8 9 12 20 +CONECT 9 10 10 11 +CONECT 11 21 +CONECT 12 22 +END diff --git a/structures_3d/VOXXWSYKYCBWHO-MRVPVSSYSA-N.sdf b/structures_3d/VOXXWSYKYCBWHO-MRVPVSSYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..63401dda5e66cbf9d2e02ec2744d30f2377a03d7 --- /dev/null +++ b/structures_3d/VOXXWSYKYCBWHO-MRVPVSSYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 1.6712 2.4088 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0471 2.2471 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5871 0.9891 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7469 -0.1196 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3792 0.0543 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8381 1.3128 -1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2320 -1.4810 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1417 -1.8380 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2253 -0.8462 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8947 -0.1588 -0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4269 -0.7919 1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0651 -1.9807 -1.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0291 3.3888 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9195 3.1020 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1049 0.8817 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5178 -0.7930 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3269 1.4376 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2011 -1.5331 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9670 -2.2316 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4465 -2.8195 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1540 -0.1407 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2137 -1.0880 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 12 1 0 + 6 1 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 5 16 1 0 + 6 17 1 0 + 7 18 1 0 + 7 19 1 0 + 8 20 1 0 + 11 21 1 0 + 12 22 1 0 +M END diff --git a/structures_3d/VOXXWSYKYCBWHO-MRVPVSSYSA-N.xyz b/structures_3d/VOXXWSYKYCBWHO-MRVPVSSYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..23b2c75c4b06aaee5302fb928d1b8600b3353a94 --- /dev/null +++ b/structures_3d/VOXXWSYKYCBWHO-MRVPVSSYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C 1.671152 2.408842 -0.626217 +C 1.047080 2.247075 0.609203 +C 0.587072 0.989107 1.001474 +C 0.746860 -0.119583 0.159027 +C 1.379173 0.054275 -1.079825 +C 1.838126 1.312818 -1.470104 +C 0.232026 -1.480980 0.572790 +C -1.141666 -1.837979 -0.006741 +C -2.225346 -0.846195 0.409366 +O -2.894678 -0.158790 -0.347311 +O -2.426881 -0.791944 1.741093 +O -1.065052 -1.980705 -1.427422 +H 2.029100 3.388781 -0.930741 +H 0.919484 3.101966 1.268173 +H 0.104871 0.881699 1.970743 +H 1.517772 -0.793014 -1.749246 +H 2.326891 1.437580 -2.432908 +H 0.201132 -1.533097 1.668571 +H 0.967042 -2.231628 0.253758 +H -1.446460 -2.819510 0.373882 +H -3.154040 -0.140694 1.839862 +H -1.213659 -1.088023 -1.797428 diff --git a/structures_3d/VOXXWSYKYCBWHO-QMMMGPOBSA-N.pdb b/structures_3d/VOXXWSYKYCBWHO-QMMMGPOBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d9a2083bfa73c0f5852d0cf47c09b051f1777801 --- /dev/null +++ b/structures_3d/VOXXWSYKYCBWHO-QMMMGPOBSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 1.671 2.409 -0.626 1.00 0.00 C +HETATM 2 C2 UNL 1 1.047 2.247 0.609 1.00 0.00 C +HETATM 3 C3 UNL 1 0.587 0.989 1.001 1.00 0.00 C +HETATM 4 C4 UNL 1 0.747 -0.120 0.159 1.00 0.00 C +HETATM 5 C5 UNL 1 1.379 0.054 -1.080 1.00 0.00 C +HETATM 6 C6 UNL 1 1.838 1.313 -1.470 1.00 0.00 C +HETATM 7 C7 UNL 1 0.232 -1.481 0.573 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.142 -1.838 -0.007 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.225 -0.846 0.409 1.00 0.00 C +HETATM 10 O1 UNL 1 -2.895 -0.159 -0.347 1.00 0.00 O +HETATM 11 O2 UNL 1 -2.427 -0.792 1.741 1.00 0.00 O +HETATM 12 O3 UNL 1 -1.065 -1.981 -1.427 1.00 0.00 O +HETATM 13 H1 UNL 1 2.029 3.389 -0.931 1.00 0.00 H +HETATM 14 H2 UNL 1 0.919 3.102 1.268 1.00 0.00 H +HETATM 15 H3 UNL 1 0.105 0.882 1.971 1.00 0.00 H +HETATM 16 H4 UNL 1 1.518 -0.793 -1.749 1.00 0.00 H +HETATM 17 H5 UNL 1 2.327 1.438 -2.433 1.00 0.00 H +HETATM 18 H6 UNL 1 0.201 -1.533 1.669 1.00 0.00 H +HETATM 19 H7 UNL 1 0.967 -2.232 0.254 1.00 0.00 H +HETATM 20 H8 UNL 1 -1.446 -2.820 0.374 1.00 0.00 H +HETATM 21 H9 UNL 1 -3.154 -0.141 1.840 1.00 0.00 H +HETATM 22 H10 UNL 1 -1.214 -1.088 -1.797 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 15 +CONECT 4 5 7 +CONECT 5 6 6 16 +CONECT 6 17 +CONECT 7 8 18 19 +CONECT 8 9 12 20 +CONECT 9 10 10 11 +CONECT 11 21 +CONECT 12 22 +END diff --git a/structures_3d/VOXXWSYKYCBWHO-QMMMGPOBSA-N.sdf b/structures_3d/VOXXWSYKYCBWHO-QMMMGPOBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..63401dda5e66cbf9d2e02ec2744d30f2377a03d7 --- /dev/null +++ b/structures_3d/VOXXWSYKYCBWHO-QMMMGPOBSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 1.6712 2.4088 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0471 2.2471 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5871 0.9891 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7469 -0.1196 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3792 0.0543 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8381 1.3128 -1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2320 -1.4810 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1417 -1.8380 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2253 -0.8462 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8947 -0.1588 -0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4269 -0.7919 1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0651 -1.9807 -1.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0291 3.3888 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9195 3.1020 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1049 0.8817 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5178 -0.7930 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3269 1.4376 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2011 -1.5331 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9670 -2.2316 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4465 -2.8195 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1540 -0.1407 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2137 -1.0880 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 12 1 0 + 6 1 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 5 16 1 0 + 6 17 1 0 + 7 18 1 0 + 7 19 1 0 + 8 20 1 0 + 11 21 1 0 + 12 22 1 0 +M END diff --git a/structures_3d/VOXXWSYKYCBWHO-QMMMGPOBSA-N.xyz b/structures_3d/VOXXWSYKYCBWHO-QMMMGPOBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..23b2c75c4b06aaee5302fb928d1b8600b3353a94 --- /dev/null +++ b/structures_3d/VOXXWSYKYCBWHO-QMMMGPOBSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C 1.671152 2.408842 -0.626217 +C 1.047080 2.247075 0.609203 +C 0.587072 0.989107 1.001474 +C 0.746860 -0.119583 0.159027 +C 1.379173 0.054275 -1.079825 +C 1.838126 1.312818 -1.470104 +C 0.232026 -1.480980 0.572790 +C -1.141666 -1.837979 -0.006741 +C -2.225346 -0.846195 0.409366 +O -2.894678 -0.158790 -0.347311 +O -2.426881 -0.791944 1.741093 +O -1.065052 -1.980705 -1.427422 +H 2.029100 3.388781 -0.930741 +H 0.919484 3.101966 1.268173 +H 0.104871 0.881699 1.970743 +H 1.517772 -0.793014 -1.749246 +H 2.326891 1.437580 -2.432908 +H 0.201132 -1.533097 1.668571 +H 0.967042 -2.231628 0.253758 +H -1.446460 -2.819510 0.373882 +H -3.154040 -0.140694 1.839862 +H -1.213659 -1.088023 -1.797428 diff --git a/structures_3d/VOXXWSYKYCBWHO-UHFFFAOYSA-N.pdb b/structures_3d/VOXXWSYKYCBWHO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..689e67870c00923465bf19d5a9bfd57c917a123c --- /dev/null +++ b/structures_3d/VOXXWSYKYCBWHO-UHFFFAOYSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 O1 UNL 1 1.938 -1.587 -0.526 1.00 0.00 O +HETATM 2 C1 UNL 1 1.743 -0.171 -0.392 1.00 0.00 C +HETATM 3 C2 UNL 1 3.079 0.505 -0.108 1.00 0.00 C +HETATM 4 O2 UNL 1 4.113 -0.076 0.188 1.00 0.00 O +HETATM 5 O3 UNL 1 3.047 1.847 -0.212 1.00 0.00 O +HETATM 6 C3 UNL 1 0.766 0.114 0.753 1.00 0.00 C +HETATM 7 C4 UNL 1 -0.680 -0.015 0.326 1.00 0.00 C +HETATM 8 C5 UNL 1 -1.465 1.127 0.120 1.00 0.00 C +HETATM 9 C6 UNL 1 -2.797 1.007 -0.281 1.00 0.00 C +HETATM 10 C7 UNL 1 -3.355 -0.254 -0.483 1.00 0.00 C +HETATM 11 C8 UNL 1 -2.582 -1.396 -0.285 1.00 0.00 C +HETATM 12 C9 UNL 1 -1.251 -1.278 0.116 1.00 0.00 C +HETATM 13 H1 UNL 1 2.746 -1.809 -0.022 1.00 0.00 H +HETATM 14 H2 UNL 1 1.377 0.198 -1.356 1.00 0.00 H +HETATM 15 H3 UNL 1 3.968 2.130 -0.031 1.00 0.00 H +HETATM 16 H4 UNL 1 0.941 -0.578 1.587 1.00 0.00 H +HETATM 17 H5 UNL 1 0.920 1.122 1.158 1.00 0.00 H +HETATM 18 H6 UNL 1 -1.047 2.120 0.270 1.00 0.00 H +HETATM 19 H7 UNL 1 -3.399 1.898 -0.437 1.00 0.00 H +HETATM 20 H8 UNL 1 -4.392 -0.346 -0.796 1.00 0.00 H +HETATM 21 H9 UNL 1 -3.013 -2.380 -0.448 1.00 0.00 H +HETATM 22 H10 UNL 1 -0.656 -2.179 0.257 1.00 0.00 H +CONECT 1 2 13 +CONECT 2 3 6 14 +CONECT 3 4 4 5 +CONECT 5 15 +CONECT 6 7 16 17 +CONECT 7 8 8 12 +CONECT 8 9 18 +CONECT 9 10 10 19 +CONECT 10 11 20 +CONECT 11 12 12 21 +CONECT 12 22 +END diff --git a/structures_3d/VOXXWSYKYCBWHO-UHFFFAOYSA-N.sdf b/structures_3d/VOXXWSYKYCBWHO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0fa1421e04481e930a0a3763f7976f5b59df0239 --- /dev/null +++ b/structures_3d/VOXXWSYKYCBWHO-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 1.9378 -1.5866 -0.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7431 -0.1707 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0791 0.5051 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1132 -0.0762 0.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0467 1.8467 -0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7655 0.1141 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6799 -0.0154 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4654 1.1273 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7972 1.0073 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3554 -0.2535 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5821 -1.3957 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2507 -1.2779 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7458 -1.8095 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3769 0.1978 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9683 2.1295 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9415 -0.5776 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9202 1.1218 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0469 2.1199 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3995 1.8984 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3916 -0.3464 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0134 -2.3799 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6561 -2.1785 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 7 1 0 + 1 13 1 0 + 2 14 1 0 + 5 15 1 0 + 6 16 1 0 + 6 17 1 0 + 8 18 1 0 + 9 19 1 0 + 10 20 1 0 + 11 21 1 0 + 12 22 1 0 +M END diff --git a/structures_3d/VOXXWSYKYCBWHO-UHFFFAOYSA-N.xyz b/structures_3d/VOXXWSYKYCBWHO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..46d27a7ee9116ca3ce50c4c7ba16695c962b03f3 --- /dev/null +++ b/structures_3d/VOXXWSYKYCBWHO-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +O 1.937781 -1.586567 -0.525571 +C 1.743147 -0.170715 -0.391959 +C 3.079117 0.505113 -0.108282 +O 4.113177 -0.076248 0.187986 +O 3.046695 1.846670 -0.212158 +C 0.765509 0.114063 0.752724 +C -0.679924 -0.015384 0.325666 +C -1.465359 1.127263 0.119758 +C -2.797246 1.007296 -0.281067 +C -3.355381 -0.253522 -0.482795 +C -2.582110 -1.395665 -0.285484 +C -1.250734 -1.277883 0.116096 +H 2.745846 -1.809463 -0.022496 +H 1.376916 0.197822 -1.356500 +H 3.968319 2.129502 -0.031189 +H 0.941499 -0.577555 1.587310 +H 0.920209 1.121761 1.158491 +H -1.046877 2.119941 0.269512 +H -3.399472 1.898379 -0.437349 +H -4.391611 -0.346368 -0.796435 +H -3.013438 -2.379914 -0.447589 +H -0.656064 -2.178528 0.257212 diff --git a/structures_3d/VOXZDWNPVJITMN-ZBRFXRBCSA-N.pdb b/structures_3d/VOXZDWNPVJITMN-ZBRFXRBCSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..debb6a86178ed89b7310219268b2bddce1a81c1a --- /dev/null +++ b/structures_3d/VOXZDWNPVJITMN-ZBRFXRBCSA-N.pdb @@ -0,0 +1,65 @@ +HETATM 1 C1 UNL 1 -2.556 -1.656 -0.726 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.236 -0.549 0.299 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.401 -1.139 1.452 1.00 0.00 C +HETATM 4 C4 UNL 1 0.036 -1.513 1.072 1.00 0.00 C +HETATM 5 C5 UNL 1 0.664 -0.611 -0.014 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.008 0.787 0.010 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.491 0.635 -0.404 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.337 1.885 -0.114 1.00 0.00 C +HETATM 9 C9 UNL 1 -3.747 1.342 0.024 1.00 0.00 C +HETATM 10 C10 UNL 1 -3.534 0.094 0.867 1.00 0.00 C +HETATM 11 O1 UNL 1 -4.657 -0.765 0.811 1.00 0.00 O +HETATM 12 C11 UNL 1 0.713 1.862 -0.837 1.00 0.00 C +HETATM 13 C12 UNL 1 1.886 1.339 -1.659 1.00 0.00 C +HETATM 14 C13 UNL 1 2.776 0.463 -0.822 1.00 0.00 C +HETATM 15 C14 UNL 1 2.182 -0.516 0.000 1.00 0.00 C +HETATM 16 C15 UNL 1 3.015 -1.392 0.711 1.00 0.00 C +HETATM 17 C16 UNL 1 4.406 -1.271 0.640 1.00 0.00 C +HETATM 18 C17 UNL 1 4.971 -0.288 -0.163 1.00 0.00 C +HETATM 19 C18 UNL 1 4.170 0.572 -0.901 1.00 0.00 C +HETATM 20 O2 UNL 1 6.323 -0.143 -0.265 1.00 0.00 O +HETATM 21 H1 UNL 1 -3.214 -1.284 -1.519 1.00 0.00 H +HETATM 22 H2 UNL 1 -1.652 -2.040 -1.208 1.00 0.00 H +HETATM 23 H3 UNL 1 -3.056 -2.507 -0.250 1.00 0.00 H +HETATM 24 H4 UNL 1 -1.341 -0.402 2.265 1.00 0.00 H +HETATM 25 H5 UNL 1 -1.903 -2.012 1.886 1.00 0.00 H +HETATM 26 H6 UNL 1 0.067 -2.556 0.728 1.00 0.00 H +HETATM 27 H7 UNL 1 0.621 -1.481 1.999 1.00 0.00 H +HETATM 28 H8 UNL 1 0.428 -1.077 -0.983 1.00 0.00 H +HETATM 29 H9 UNL 1 0.022 1.155 1.047 1.00 0.00 H +HETATM 30 H10 UNL 1 -1.522 0.470 -1.491 1.00 0.00 H +HETATM 31 H11 UNL 1 -2.024 2.364 0.821 1.00 0.00 H +HETATM 32 H12 UNL 1 -2.269 2.628 -0.914 1.00 0.00 H +HETATM 33 H13 UNL 1 -4.423 2.054 0.507 1.00 0.00 H +HETATM 34 H14 UNL 1 -4.179 1.092 -0.952 1.00 0.00 H +HETATM 35 H15 UNL 1 -3.395 0.392 1.914 1.00 0.00 H +HETATM 36 H16 UNL 1 -5.431 -0.256 1.108 1.00 0.00 H +HETATM 37 H17 UNL 1 1.094 2.628 -0.146 1.00 0.00 H +HETATM 38 H18 UNL 1 0.021 2.387 -1.504 1.00 0.00 H +HETATM 39 H19 UNL 1 2.446 2.191 -2.063 1.00 0.00 H +HETATM 40 H20 UNL 1 1.522 0.758 -2.515 1.00 0.00 H +HETATM 41 H21 UNL 1 2.603 -2.190 1.322 1.00 0.00 H +HETATM 42 H22 UNL 1 5.026 -1.959 1.206 1.00 0.00 H +HETATM 43 H23 UNL 1 4.634 1.320 -1.538 1.00 0.00 H +HETATM 44 H24 UNL 1 6.747 -0.809 0.301 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 7 10 +CONECT 3 4 24 25 +CONECT 4 5 26 27 +CONECT 5 6 15 28 +CONECT 6 7 12 29 +CONECT 7 8 30 +CONECT 8 9 31 32 +CONECT 9 10 33 34 +CONECT 10 11 35 +CONECT 11 36 +CONECT 12 13 37 38 +CONECT 13 14 39 40 +CONECT 14 15 15 19 +CONECT 15 16 +CONECT 16 17 17 41 +CONECT 17 18 42 +CONECT 18 19 19 20 +CONECT 19 43 +CONECT 20 44 +END diff --git a/structures_3d/VOXZDWNPVJITMN-ZBRFXRBCSA-N.sdf b/structures_3d/VOXZDWNPVJITMN-ZBRFXRBCSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..30e1a05bcb6a93504733a62d6d6e6d9642a5e64b --- /dev/null +++ b/structures_3d/VOXZDWNPVJITMN-ZBRFXRBCSA-N.sdf @@ -0,0 +1,96 @@ + + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + -2.5560 -1.6563 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2355 -0.5486 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4010 -1.1390 1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0362 -1.5135 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6637 -0.6110 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0082 0.7869 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4914 0.6349 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3368 1.8848 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7469 1.3423 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5337 0.0943 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6566 -0.7651 0.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7132 1.8620 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8861 1.3394 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7764 0.4631 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1820 -0.5160 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0152 -1.3916 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4065 -1.2714 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9712 -0.2880 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1697 0.5723 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3233 -0.1433 -0.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2138 -1.2836 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6517 -2.0405 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0563 -2.5069 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3410 -0.4024 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9032 -2.0125 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0675 -2.5556 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6210 -1.4809 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4282 -1.0774 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0224 1.1547 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5223 0.4698 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0242 2.3635 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2686 2.6280 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4232 2.0539 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1790 1.0916 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3948 0.3920 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4305 -0.2564 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0938 2.6283 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0211 2.3871 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4462 2.1909 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5217 0.7579 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6030 -2.1896 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0259 -1.9590 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6336 1.3197 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7468 -0.8087 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 6 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 7 2 1 0 + 10 2 1 0 + 15 5 1 0 + 19 14 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 3 24 1 0 + 3 25 1 0 + 4 26 1 0 + 4 27 1 0 + 5 28 1 0 + 6 29 1 0 + 7 30 1 0 + 8 31 1 0 + 8 32 1 0 + 9 33 1 0 + 9 34 1 0 + 10 35 1 0 + 11 36 1 0 + 12 37 1 0 + 12 38 1 0 + 13 39 1 0 + 13 40 1 0 + 16 41 1 0 + 17 42 1 0 + 19 43 1 0 + 20 44 1 0 +M END diff --git a/structures_3d/VOXZDWNPVJITMN-ZBRFXRBCSA-N.xyz b/structures_3d/VOXZDWNPVJITMN-ZBRFXRBCSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6519fbd9c4583ed0affcea4e33758da217ca21a7 --- /dev/null +++ b/structures_3d/VOXZDWNPVJITMN-ZBRFXRBCSA-N.xyz @@ -0,0 +1,46 @@ +44 + +C -2.556042 -1.656253 -0.726155 +C -2.235510 -0.548593 0.299168 +C -1.401026 -1.138986 1.451608 +C 0.036170 -1.513490 1.071550 +C 0.663739 -0.610992 -0.014188 +C -0.008189 0.786853 0.010159 +C -1.491390 0.634941 -0.404010 +C -2.336759 1.884774 -0.114461 +C -3.746874 1.342332 0.023713 +C -3.533708 0.094295 0.866805 +O -4.656625 -0.765095 0.811329 +C 0.713224 1.862004 -0.836541 +C 1.886077 1.339353 -1.659179 +C 2.776377 0.463077 -0.821811 +C 2.182032 -0.515987 0.000053 +C 3.015208 -1.391635 0.710619 +C 4.406475 -1.271408 0.639570 +C 4.971212 -0.288009 -0.163129 +C 4.169694 0.572296 -0.900548 +O 6.323281 -0.143310 -0.265217 +H -3.213835 -1.283607 -1.519481 +H -1.651677 -2.040482 -1.207620 +H -3.056297 -2.506928 -0.250011 +H -1.341014 -0.402404 2.265014 +H -1.903179 -2.012471 1.886394 +H 0.067466 -2.555565 0.728402 +H 0.620953 -1.480926 1.998916 +H 0.428228 -1.077428 -0.982584 +H 0.022445 1.154690 1.046975 +H -1.522288 0.469770 -1.491206 +H -2.024196 2.363536 0.821330 +H -2.268566 2.627967 -0.914486 +H -4.423220 2.053908 0.507330 +H -4.178983 1.091559 -0.952421 +H -3.394817 0.391963 1.913667 +H -5.430517 -0.256356 1.107912 +H 1.093774 2.628266 -0.146413 +H 0.021113 2.387108 -1.504161 +H 2.446245 2.190887 -2.063084 +H 1.521652 0.757887 -2.514899 +H 2.603012 -2.189572 1.321804 +H 5.025907 -1.959031 1.206363 +H 4.633646 1.319746 -1.538062 +H 6.746785 -0.808682 0.300985 diff --git a/structures_3d/VPFMEXRVUOPYRG-UHFFFAOYSA-N.pdb b/structures_3d/VPFMEXRVUOPYRG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..03ea7d599f43cac5c826f10e3ace676381e7b53e --- /dev/null +++ b/structures_3d/VPFMEXRVUOPYRG-UHFFFAOYSA-N.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 3.380 0.850 1.166 1.00 0.00 C +HETATM 2 C2 UNL 1 2.494 0.197 0.685 1.00 0.00 C +HETATM 3 C3 UNL 1 1.412 -0.605 0.096 1.00 0.00 C +HETATM 4 C4 UNL 1 0.078 0.133 0.169 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.045 -0.695 -0.442 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.354 0.031 -0.338 1.00 0.00 C +HETATM 7 O1 UNL 1 -3.208 -0.140 0.516 1.00 0.00 O +HETATM 8 O2 UNL 1 -2.516 0.955 -1.303 1.00 0.00 O +HETATM 9 H1 UNL 1 4.165 1.429 1.594 1.00 0.00 H +HETATM 10 H2 UNL 1 1.337 -1.562 0.626 1.00 0.00 H +HETATM 11 H3 UNL 1 1.655 -0.834 -0.948 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.164 0.370 1.214 1.00 0.00 H +HETATM 13 H5 UNL 1 0.155 1.097 -0.351 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.150 -1.656 0.075 1.00 0.00 H +HETATM 15 H7 UNL 1 -0.849 -0.924 -1.496 1.00 0.00 H +HETATM 16 H8 UNL 1 -3.389 1.354 -1.108 1.00 0.00 H +CONECT 1 2 2 2 9 +CONECT 2 3 +CONECT 3 4 10 11 +CONECT 4 5 12 13 +CONECT 5 6 14 15 +CONECT 6 7 7 8 +CONECT 8 16 +END diff --git a/structures_3d/VPFMEXRVUOPYRG-UHFFFAOYSA-N.sdf b/structures_3d/VPFMEXRVUOPYRG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d303838db97f4f4df667b47bdf5881a010624442 --- /dev/null +++ b/structures_3d/VPFMEXRVUOPYRG-UHFFFAOYSA-N.sdf @@ -0,0 +1,36 @@ + + RDKit 3D + + 16 15 0 0 0 0 0 0 0 0999 V2000 + 3.3795 0.8496 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4939 0.1968 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4122 -0.6054 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0778 0.1330 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0454 -0.6948 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3542 0.0312 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2077 -0.1399 0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5158 0.9549 -1.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1654 1.4291 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3375 -1.5624 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6545 -0.8336 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1640 0.3700 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1545 1.0969 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1496 -1.6558 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8492 -0.9240 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3895 1.3544 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 1 9 1 0 + 3 10 1 0 + 3 11 1 0 + 4 12 1 0 + 4 13 1 0 + 5 14 1 0 + 5 15 1 0 + 8 16 1 0 +M END diff --git a/structures_3d/VPFMEXRVUOPYRG-UHFFFAOYSA-N.xyz b/structures_3d/VPFMEXRVUOPYRG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..264ba373d15131b99de7c44f2cd5c8e0922a09ae --- /dev/null +++ b/structures_3d/VPFMEXRVUOPYRG-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C 3.379547 0.849638 1.166469 +C 2.493926 0.196769 0.685441 +C 1.412223 -0.605365 0.096091 +C 0.077766 0.132988 0.168959 +C -1.045400 -0.694804 -0.442021 +C -2.354198 0.031230 -0.337875 +O -3.207731 -0.139851 0.515560 +O -2.515754 0.954912 -1.303043 +H 4.165363 1.429075 1.593818 +H 1.337500 -1.562416 0.625527 +H 1.654522 -0.833616 -0.948436 +H -0.164042 0.369951 1.213577 +H 0.154507 1.096928 -0.351172 +H -1.149585 -1.655790 0.074838 +H -0.849164 -0.924014 -1.495670 +H -3.389482 1.354364 -1.107776 diff --git a/structures_3d/VPJXQGSRWJZDOB-UHFFFAOYSA-O.pdb b/structures_3d/VPJXQGSRWJZDOB-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f99fc56c2c24242b47542ac7fd7ee47cbf11996e --- /dev/null +++ b/structures_3d/VPJXQGSRWJZDOB-UHFFFAOYSA-O.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 -2.166 -0.627 -0.847 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.252 -0.298 0.321 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -1.867 -0.871 1.600 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.144 1.220 0.493 1.00 0.00 C +HETATM 5 C4 UNL 1 0.150 -0.923 0.146 1.00 0.00 C +HETATM 6 C5 UNL 1 0.860 -0.555 -1.170 1.00 0.00 C +HETATM 7 O1 UNL 1 2.283 -0.466 -0.989 1.00 0.00 O +HETATM 8 C6 UNL 1 2.690 0.655 -0.346 1.00 0.00 C +HETATM 9 O2 UNL 1 1.942 1.502 0.118 1.00 0.00 O +HETATM 10 N2 UNL 1 4.034 0.697 -0.274 1.00 0.00 N +HETATM 11 H1 UNL 1 -3.165 -0.238 -0.626 1.00 0.00 H +HETATM 12 H2 UNL 1 -1.775 -0.152 -1.751 1.00 0.00 H +HETATM 13 H3 UNL 1 -2.196 -1.714 -0.966 1.00 0.00 H +HETATM 14 H4 UNL 1 -2.853 -0.419 1.745 1.00 0.00 H +HETATM 15 H5 UNL 1 -1.209 -0.629 2.440 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.959 -1.955 1.484 1.00 0.00 H +HETATM 17 H7 UNL 1 -0.473 1.427 1.331 1.00 0.00 H +HETATM 18 H8 UNL 1 -0.768 1.660 -0.433 1.00 0.00 H +HETATM 19 H9 UNL 1 -2.144 1.610 0.705 1.00 0.00 H +HETATM 20 H10 UNL 1 0.015 -2.011 0.186 1.00 0.00 H +HETATM 21 H11 UNL 1 0.734 -0.640 1.029 1.00 0.00 H +HETATM 22 H12 UNL 1 0.683 -1.344 -1.909 1.00 0.00 H +HETATM 23 H13 UNL 1 0.502 0.375 -1.623 1.00 0.00 H +HETATM 24 H14 UNL 1 4.484 1.519 0.104 1.00 0.00 H +HETATM 25 H15 UNL 1 4.594 0.016 -0.768 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 4 5 +CONECT 3 14 15 16 +CONECT 4 17 18 19 +CONECT 5 6 20 21 +CONECT 6 7 22 23 +CONECT 7 8 +CONECT 8 9 9 10 +CONECT 10 24 25 +END diff --git a/structures_3d/VPJXQGSRWJZDOB-UHFFFAOYSA-O.sdf b/structures_3d/VPJXQGSRWJZDOB-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5e0c703efe52ac7fc6e23777b3ed3a2569f82b1f --- /dev/null +++ b/structures_3d/VPJXQGSRWJZDOB-UHFFFAOYSA-O.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 25 24 0 0 0 0 0 0 0 0999 V2000 + -2.1663 -0.6271 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2520 -0.2977 0.3215 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8672 -0.8709 1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1439 1.2198 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1499 -0.9230 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8602 -0.5551 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2833 -0.4659 -0.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6900 0.6555 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9424 1.5017 0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0342 0.6971 -0.2741 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1650 -0.2385 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7749 -0.1523 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1962 -1.7140 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8533 -0.4193 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2093 -0.6290 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9588 -1.9549 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4728 1.4270 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7683 1.6597 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1443 1.6100 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0146 -2.0112 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7344 -0.6404 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6826 -1.3442 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5024 0.3749 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4844 1.5192 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5936 0.0165 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 3 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 6 22 1 0 + 6 23 1 0 + 10 24 1 0 + 10 25 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/VPJXQGSRWJZDOB-UHFFFAOYSA-O.xyz b/structures_3d/VPJXQGSRWJZDOB-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..222fd36871e15daf99cf20d9ce408177553f2dc9 --- /dev/null +++ b/structures_3d/VPJXQGSRWJZDOB-UHFFFAOYSA-O.xyz @@ -0,0 +1,27 @@ +25 + +C -2.166301 -0.627059 -0.847417 +N -1.252024 -0.297740 0.321476 +C -1.867179 -0.870917 1.600254 +C -1.143882 1.219847 0.493078 +C 0.149879 -0.922982 0.146226 +C 0.860177 -0.555070 -1.169903 +O 2.283315 -0.465898 -0.988758 +C 2.690019 0.655492 -0.346495 +O 1.942434 1.501728 0.117689 +N 4.034185 0.697065 -0.274104 +H -3.164987 -0.238461 -0.626295 +H -1.774920 -0.152297 -1.750606 +H -2.196173 -1.714013 -0.966008 +H -2.853258 -0.419257 1.744626 +H -1.209277 -0.629046 2.440300 +H -1.958786 -1.954870 1.483546 +H -0.472763 1.427013 1.331051 +H -0.768264 1.659742 -0.432792 +H -2.144262 1.609979 0.704829 +H 0.014630 -2.011157 0.185762 +H 0.734407 -0.640377 1.029094 +H 0.682558 -1.344172 -1.909102 +H 0.502440 0.374857 -1.622778 +H 4.484423 1.519248 0.104336 +H 4.593608 0.016482 -0.768008 diff --git a/structures_3d/VPZXBVLAVMBEQI-VKHMYHEASA-N.pdb b/structures_3d/VPZXBVLAVMBEQI-VKHMYHEASA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..01661ed7b003072f452f36a23d8dd13aed0ab6d2 --- /dev/null +++ b/structures_3d/VPZXBVLAVMBEQI-VKHMYHEASA-N.pdb @@ -0,0 +1,29 @@ +HETATM 1 C1 UNL 1 -2.073 -1.418 0.844 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.147 -0.212 0.773 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.943 1.003 0.283 1.00 0.00 C +HETATM 4 O1 UNL 1 -2.880 1.531 0.861 1.00 0.00 O +HETATM 5 O2 UNL 1 -1.571 1.449 -0.939 1.00 0.00 O +HETATM 6 N1 UNL 1 -0.018 -0.505 -0.113 1.00 0.00 N +HETATM 7 C4 UNL 1 1.207 0.093 0.109 1.00 0.00 C +HETATM 8 O3 UNL 1 1.472 0.735 1.122 1.00 0.00 O +HETATM 9 C5 UNL 1 2.210 -0.125 -1.032 1.00 0.00 C +HETATM 10 N2 UNL 1 3.521 0.449 -0.693 1.00 0.00 N +HETATM 11 H1 UNL 1 -2.914 -1.229 1.520 1.00 0.00 H +HETATM 12 H2 UNL 1 -1.536 -2.301 1.205 1.00 0.00 H +HETATM 13 H3 UNL 1 -2.488 -1.659 -0.141 1.00 0.00 H +HETATM 14 H4 UNL 1 -0.764 0.029 1.771 1.00 0.00 H +HETATM 15 H5 UNL 1 -2.158 2.221 -1.088 1.00 0.00 H +HETATM 16 H6 UNL 1 -0.258 -0.668 -1.084 1.00 0.00 H +HETATM 17 H7 UNL 1 2.318 -1.199 -1.214 1.00 0.00 H +HETATM 18 H8 UNL 1 1.826 0.355 -1.937 1.00 0.00 H +HETATM 19 H9 UNL 1 3.826 0.024 0.186 1.00 0.00 H +HETATM 20 H10 UNL 1 3.369 1.428 -0.434 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 6 14 +CONECT 3 4 4 5 +CONECT 5 15 +CONECT 6 7 16 +CONECT 7 8 8 9 +CONECT 9 10 17 18 +CONECT 10 19 20 +END diff --git a/structures_3d/VPZXBVLAVMBEQI-VKHMYHEASA-N.sdf b/structures_3d/VPZXBVLAVMBEQI-VKHMYHEASA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..aacd6832f3b5b10731fbfd7fa66810b6eab4fce8 --- /dev/null +++ b/structures_3d/VPZXBVLAVMBEQI-VKHMYHEASA-N.sdf @@ -0,0 +1,44 @@ + + RDKit 3D + + 20 19 0 0 0 0 0 0 0 0999 V2000 + -2.0730 -1.4180 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1467 -0.2121 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9425 1.0033 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8804 1.5306 0.8614 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5709 1.4493 -0.9389 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0178 -0.5051 -0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2067 0.0931 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4724 0.7346 1.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2100 -0.1251 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5205 0.4491 -0.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9138 -1.2295 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5358 -2.3015 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4877 -1.6590 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7636 0.0286 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1577 2.2214 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2579 -0.6682 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3185 -1.1987 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8256 0.3547 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8257 0.0244 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3686 1.4279 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 5 15 1 0 + 6 16 1 0 + 9 17 1 0 + 9 18 1 0 + 10 19 1 0 + 10 20 1 0 +M END diff --git a/structures_3d/VPZXBVLAVMBEQI-VKHMYHEASA-N.xyz b/structures_3d/VPZXBVLAVMBEQI-VKHMYHEASA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cddb5fe7a98da3d56c5a0e06c5471ae1a2ca3781 --- /dev/null +++ b/structures_3d/VPZXBVLAVMBEQI-VKHMYHEASA-N.xyz @@ -0,0 +1,22 @@ +20 + +C -2.073047 -1.417957 0.844193 +C -1.146694 -0.212094 0.773265 +C -1.942514 1.003300 0.283465 +O -2.880421 1.530564 0.861380 +O -1.570896 1.449303 -0.938856 +N -0.017847 -0.505095 -0.113144 +C 1.206699 0.093120 0.108665 +O 1.472378 0.734639 1.122001 +C 2.209994 -0.125094 -1.031803 +N 3.520513 0.449124 -0.692957 +H -2.913795 -1.229472 1.520276 +H -1.535756 -2.301452 1.205201 +H -2.487746 -1.659014 -0.141397 +H -0.763637 0.028614 1.770914 +H -2.157712 2.221449 -1.088126 +H -0.257875 -0.668172 -1.083990 +H 2.318473 -1.198666 -1.213997 +H 1.825575 0.354673 -1.937134 +H 3.825696 0.024351 0.186382 +H 3.368614 1.427880 -0.434339 diff --git a/structures_3d/VQHVNMBFKZLVFX-UHFFFAOYSA-N.pdb b/structures_3d/VQHVNMBFKZLVFX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7ea684c7d4f92673f2ecd24c6aafe415e51675d4 --- /dev/null +++ b/structures_3d/VQHVNMBFKZLVFX-UHFFFAOYSA-N.pdb @@ -0,0 +1,141 @@ +HETATM 1 C1 UNL 1 4.430 0.878 3.906 1.00 0.00 C +HETATM 2 C2 UNL 1 2.996 0.716 4.393 1.00 0.00 C +HETATM 3 C3 UNL 1 1.997 1.493 3.536 1.00 0.00 C +HETATM 4 O1 UNL 1 1.600 0.714 2.396 1.00 0.00 O +HETATM 5 C4 UNL 1 1.948 1.280 1.194 1.00 0.00 C +HETATM 6 C5 UNL 1 1.389 2.485 0.730 1.00 0.00 C +HETATM 7 C6 UNL 1 1.840 2.996 -0.502 1.00 0.00 C +HETATM 8 C7 UNL 1 2.768 2.297 -1.272 1.00 0.00 C +HETATM 9 C8 UNL 1 3.236 1.059 -0.845 1.00 0.00 C +HETATM 10 C9 UNL 1 2.814 0.523 0.381 1.00 0.00 C +HETATM 11 C10 UNL 1 3.239 -0.884 0.760 1.00 0.00 C +HETATM 12 C11 UNL 1 2.467 -1.963 0.027 1.00 0.00 C +HETATM 13 C12 UNL 1 3.082 -2.607 -1.064 1.00 0.00 C +HETATM 14 C13 UNL 1 2.430 -3.611 -1.791 1.00 0.00 C +HETATM 15 C14 UNL 1 1.110 -3.933 -1.437 1.00 0.00 C +HETATM 16 C15 UNL 1 0.465 -3.313 -0.355 1.00 0.00 C +HETATM 17 C16 UNL 1 1.162 -2.341 0.378 1.00 0.00 C +HETATM 18 O2 UNL 1 0.525 -1.802 1.462 1.00 0.00 O +HETATM 19 C17 UNL 1 -0.976 -3.667 -0.035 1.00 0.00 C +HETATM 20 C18 UNL 1 -1.981 -2.701 -0.633 1.00 0.00 C +HETATM 21 C19 UNL 1 -2.632 -1.721 0.136 1.00 0.00 C +HETATM 22 C20 UNL 1 -3.400 -0.706 -0.462 1.00 0.00 C +HETATM 23 C21 UNL 1 -3.923 0.469 0.336 1.00 0.00 C +HETATM 24 C22 UNL 1 -3.067 1.714 0.209 1.00 0.00 C +HETATM 25 C23 UNL 1 -1.859 1.887 0.903 1.00 0.00 C +HETATM 26 C24 UNL 1 -1.088 3.049 0.749 1.00 0.00 C +HETATM 27 C25 UNL 1 0.256 3.205 1.437 1.00 0.00 C +HETATM 28 C26 UNL 1 -1.551 4.063 -0.100 1.00 0.00 C +HETATM 29 C27 UNL 1 -2.752 3.923 -0.807 1.00 0.00 C +HETATM 30 C28 UNL 1 -3.499 2.747 -0.644 1.00 0.00 C +HETATM 31 C29 UNL 1 -3.259 5.036 -1.692 1.00 0.00 C +HETATM 32 P1 UNL 1 -2.143 5.732 -2.958 1.00 0.00 P +HETATM 33 O3 UNL 1 -0.671 5.710 -2.706 1.00 0.00 O +HETATM 34 O4 UNL 1 -2.590 5.073 -4.350 1.00 0.00 O +HETATM 35 O5 UNL 1 -2.726 7.224 -3.144 1.00 0.00 O +HETATM 36 O6 UNL 1 -3.679 6.158 -0.872 1.00 0.00 O +HETATM 37 O7 UNL 1 -1.390 0.953 1.783 1.00 0.00 O +HETATM 38 C30 UNL 1 -3.611 -0.754 -1.846 1.00 0.00 C +HETATM 39 C31 UNL 1 -3.040 -1.768 -2.615 1.00 0.00 C +HETATM 40 C32 UNL 1 -2.221 -2.724 -2.016 1.00 0.00 C +HETATM 41 O8 UNL 1 -2.441 -1.667 1.495 1.00 0.00 O +HETATM 42 C33 UNL 1 -3.385 -2.515 2.169 1.00 0.00 C +HETATM 43 C34 UNL 1 -3.089 -2.487 3.666 1.00 0.00 C +HETATM 44 C35 UNL 1 -3.290 -1.107 4.275 1.00 0.00 C +HETATM 45 C36 UNL 1 3.088 -4.301 -2.966 1.00 0.00 C +HETATM 46 P2 UNL 1 4.900 -4.218 -3.173 1.00 0.00 P +HETATM 47 O9 UNL 1 5.734 -4.442 -1.953 1.00 0.00 O +HETATM 48 O10 UNL 1 5.190 -5.289 -4.340 1.00 0.00 O +HETATM 49 O11 UNL 1 5.202 -2.843 -3.940 1.00 0.00 O +HETATM 50 O12 UNL 1 2.800 -5.721 -2.930 1.00 0.00 O +HETATM 51 H1 UNL 1 4.562 0.493 2.892 1.00 0.00 H +HETATM 52 H2 UNL 1 5.114 0.331 4.562 1.00 0.00 H +HETATM 53 H3 UNL 1 4.728 1.931 3.910 1.00 0.00 H +HETATM 54 H4 UNL 1 2.947 1.090 5.423 1.00 0.00 H +HETATM 55 H5 UNL 1 2.738 -0.349 4.411 1.00 0.00 H +HETATM 56 H6 UNL 1 1.089 1.649 4.129 1.00 0.00 H +HETATM 57 H7 UNL 1 2.399 2.481 3.277 1.00 0.00 H +HETATM 58 H8 UNL 1 1.437 3.929 -0.893 1.00 0.00 H +HETATM 59 H9 UNL 1 3.087 2.699 -2.232 1.00 0.00 H +HETATM 60 H10 UNL 1 3.913 0.498 -1.486 1.00 0.00 H +HETATM 61 H11 UNL 1 3.150 -1.064 1.837 1.00 0.00 H +HETATM 62 H12 UNL 1 4.314 -0.983 0.559 1.00 0.00 H +HETATM 63 H13 UNL 1 4.094 -2.306 -1.332 1.00 0.00 H +HETATM 64 H14 UNL 1 0.568 -4.676 -2.020 1.00 0.00 H +HETATM 65 H15 UNL 1 0.870 -0.906 1.641 1.00 0.00 H +HETATM 66 H16 UNL 1 -1.202 -4.675 -0.411 1.00 0.00 H +HETATM 67 H17 UNL 1 -1.091 -3.755 1.052 1.00 0.00 H +HETATM 68 H18 UNL 1 -4.039 0.222 1.398 1.00 0.00 H +HETATM 69 H19 UNL 1 -4.948 0.683 0.003 1.00 0.00 H +HETATM 70 H20 UNL 1 0.516 4.270 1.503 1.00 0.00 H +HETATM 71 H21 UNL 1 0.147 2.896 2.478 1.00 0.00 H +HETATM 72 H22 UNL 1 -0.954 4.968 -0.213 1.00 0.00 H +HETATM 73 H23 UNL 1 -4.434 2.625 -1.189 1.00 0.00 H +HETATM 74 H24 UNL 1 -4.161 4.710 -2.220 1.00 0.00 H +HETATM 75 H25 UNL 1 -2.027 5.398 -5.077 1.00 0.00 H +HETATM 76 H26 UNL 1 -3.272 7.468 -2.364 1.00 0.00 H +HETATM 77 H27 UNL 1 -3.728 5.832 0.048 1.00 0.00 H +HETATM 78 H28 UNL 1 -1.716 0.065 1.543 1.00 0.00 H +HETATM 79 H29 UNL 1 -4.202 0.013 -2.340 1.00 0.00 H +HETATM 80 H30 UNL 1 -3.196 -1.786 -3.691 1.00 0.00 H +HETATM 81 H31 UNL 1 -1.742 -3.475 -2.641 1.00 0.00 H +HETATM 82 H32 UNL 1 -3.298 -3.547 1.812 1.00 0.00 H +HETATM 83 H33 UNL 1 -4.409 -2.167 1.984 1.00 0.00 H +HETATM 84 H34 UNL 1 -3.742 -3.205 4.176 1.00 0.00 H +HETATM 85 H35 UNL 1 -2.052 -2.798 3.843 1.00 0.00 H +HETATM 86 H36 UNL 1 -2.593 -0.379 3.850 1.00 0.00 H +HETATM 87 H37 UNL 1 -4.310 -0.748 4.105 1.00 0.00 H +HETATM 88 H38 UNL 1 -3.119 -1.141 5.356 1.00 0.00 H +HETATM 89 H39 UNL 1 2.641 -3.918 -3.891 1.00 0.00 H +HETATM 90 H40 UNL 1 4.474 -5.960 -4.394 1.00 0.00 H +HETATM 91 H41 UNL 1 6.162 -2.730 -4.081 1.00 0.00 H +HETATM 92 H42 UNL 1 2.881 -5.983 -1.990 1.00 0.00 H +CONECT 1 2 51 52 53 +CONECT 2 3 54 55 +CONECT 3 4 56 57 +CONECT 4 5 +CONECT 5 6 10 10 +CONECT 6 7 7 27 +CONECT 7 8 58 +CONECT 8 9 9 59 +CONECT 9 10 60 +CONECT 10 11 +CONECT 11 12 61 62 +CONECT 12 13 13 17 +CONECT 13 14 63 +CONECT 14 15 15 45 +CONECT 15 16 64 +CONECT 16 17 17 19 +CONECT 17 18 +CONECT 18 65 +CONECT 19 20 66 67 +CONECT 20 21 21 40 +CONECT 21 22 41 +CONECT 22 23 38 38 +CONECT 23 24 68 69 +CONECT 24 25 25 30 +CONECT 25 26 37 +CONECT 26 27 28 28 +CONECT 27 70 71 +CONECT 28 29 72 +CONECT 29 30 30 31 +CONECT 30 73 +CONECT 31 32 36 74 +CONECT 32 33 33 34 35 +CONECT 34 75 +CONECT 35 76 +CONECT 36 77 +CONECT 37 78 +CONECT 38 39 79 +CONECT 39 40 40 80 +CONECT 40 81 +CONECT 41 42 +CONECT 42 43 82 83 +CONECT 43 44 84 85 +CONECT 44 86 87 88 +CONECT 45 46 50 89 +CONECT 46 47 47 48 49 +CONECT 48 90 +CONECT 49 91 +CONECT 50 92 +END diff --git a/structures_3d/VQHVNMBFKZLVFX-UHFFFAOYSA-N.sdf b/structures_3d/VQHVNMBFKZLVFX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8111ea10179b3afc7212f0829e8394a64b4c6363 --- /dev/null +++ b/structures_3d/VQHVNMBFKZLVFX-UHFFFAOYSA-N.sdf @@ -0,0 +1,193 @@ + + RDKit 3D + + 92 96 0 0 0 0 0 0 0 0999 V2000 + 4.4298 0.8783 3.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9962 0.7165 4.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9967 1.4933 3.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6005 0.7138 2.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9481 1.2797 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3890 2.4853 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8399 2.9956 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7681 2.2973 -1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2362 1.0587 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8145 0.5226 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2385 -0.8836 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4668 -1.9633 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0822 -2.6070 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4304 -3.6105 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1104 -3.9334 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4655 -3.3129 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1625 -2.3410 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5252 -1.8019 1.4622 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9760 -3.6669 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9815 -2.7013 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6315 -1.7214 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3995 -0.7064 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9227 0.4689 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0674 1.7142 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8593 1.8870 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0877 3.0488 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2560 3.2051 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5514 4.0632 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7516 3.9228 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4985 2.7467 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2586 5.0363 -1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1433 5.7321 -2.9581 P 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6715 5.7101 -2.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5899 5.0733 -4.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7263 7.2239 -3.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6787 6.1582 -0.8721 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3900 0.9528 1.7826 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6108 -0.7545 -1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0403 -1.7682 -2.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2210 -2.7242 -2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4414 -1.6673 1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3849 -2.5145 2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0890 -2.4874 3.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2903 -1.1073 4.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0878 -4.3009 -2.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9003 -4.2185 -3.1726 P 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7341 -4.4424 -1.9529 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1896 -5.2891 -4.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2019 -2.8428 -3.9403 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8005 -5.7206 -2.9303 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5620 0.4928 2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1138 0.3309 4.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7277 1.9314 3.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9474 1.0903 5.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7377 -0.3486 4.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0889 1.6493 4.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3994 2.4813 3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4366 3.9294 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0866 2.6992 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9129 0.4983 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1496 -1.0644 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3139 -0.9834 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0937 -2.3065 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5678 -4.6765 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8697 -0.9056 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2020 -4.6752 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0912 -3.7546 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0389 0.2217 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9477 0.6826 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5161 4.2702 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1472 2.8960 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9544 4.9678 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4337 2.6255 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1610 4.7101 -2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0266 5.3982 -5.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2716 7.4684 -2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7284 5.8324 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7165 0.0651 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2025 0.0128 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1957 -1.7856 -3.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7421 -3.4752 -2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2975 -3.5467 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4091 -2.1674 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7422 -3.2051 4.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0516 -2.7980 3.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5935 -0.3789 3.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3103 -0.7479 4.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1195 -1.1411 5.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6410 -3.9183 -3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4743 -5.9597 -4.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1616 -2.7303 -4.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8807 -5.9826 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 16 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 26 28 2 0 + 28 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 32 35 1 0 + 31 36 1 0 + 25 37 1 0 + 22 38 2 0 + 38 39 1 0 + 39 40 2 0 + 21 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 14 45 1 0 + 45 46 1 0 + 46 47 2 0 + 46 48 1 0 + 46 49 1 0 + 45 50 1 0 + 10 5 2 0 + 17 12 1 0 + 40 20 1 0 + 27 6 1 0 + 30 24 1 0 + 1 51 1 0 + 1 52 1 0 + 1 53 1 0 + 2 54 1 0 + 2 55 1 0 + 3 56 1 0 + 3 57 1 0 + 7 58 1 0 + 8 59 1 0 + 9 60 1 0 + 11 61 1 0 + 11 62 1 0 + 13 63 1 0 + 15 64 1 0 + 18 65 1 0 + 19 66 1 0 + 19 67 1 0 + 23 68 1 0 + 23 69 1 0 + 27 70 1 0 + 27 71 1 0 + 28 72 1 0 + 30 73 1 0 + 31 74 1 0 + 34 75 1 0 + 35 76 1 0 + 36 77 1 0 + 37 78 1 0 + 38 79 1 0 + 39 80 1 0 + 40 81 1 0 + 42 82 1 0 + 42 83 1 0 + 43 84 1 0 + 43 85 1 0 + 44 86 1 0 + 44 87 1 0 + 44 88 1 0 + 45 89 1 0 + 48 90 1 0 + 49 91 1 0 + 50 92 1 0 +M END diff --git a/structures_3d/VQHVNMBFKZLVFX-UHFFFAOYSA-N.xyz b/structures_3d/VQHVNMBFKZLVFX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c0e5de5f4b7398b93da6592c07b93bf455a4ff1c --- /dev/null +++ b/structures_3d/VQHVNMBFKZLVFX-UHFFFAOYSA-N.xyz @@ -0,0 +1,94 @@ +92 + +C 4.429767 0.878333 3.905675 +C 2.996171 0.716487 4.393098 +C 1.996708 1.493309 3.536282 +O 1.600453 0.713821 2.396378 +C 1.948071 1.279674 1.194179 +C 1.388955 2.485323 0.729640 +C 1.839938 2.995566 -0.501939 +C 2.768071 2.297342 -1.272495 +C 3.236209 1.058737 -0.844594 +C 2.814495 0.522584 0.380864 +C 3.238549 -0.883577 0.760119 +C 2.466838 -1.963342 0.026732 +C 3.082248 -2.607033 -1.063701 +C 2.430409 -3.610537 -1.790847 +C 1.110437 -3.933352 -1.436882 +C 0.465458 -3.312943 -0.354774 +C 1.162457 -2.341005 0.378114 +O 0.525232 -1.801883 1.462224 +C -0.976001 -3.666936 -0.035030 +C -1.981462 -2.701263 -0.632635 +C -2.631525 -1.721381 0.135794 +C -3.399508 -0.706362 -0.461925 +C -3.922704 0.468867 0.336281 +C -3.067449 1.714240 0.209129 +C -1.859303 1.886984 0.902796 +C -1.087692 3.048770 0.749222 +C 0.255960 3.205103 1.436526 +C -1.551376 4.063219 -0.100186 +C -2.751615 3.922820 -0.807280 +C -3.498513 2.746691 -0.643681 +C -3.258636 5.036291 -1.691651 +P -2.143314 5.732130 -2.958144 +O -0.671479 5.710128 -2.705531 +O -2.589888 5.073289 -4.349734 +O -2.726325 7.223868 -3.143814 +O -3.678702 6.158224 -0.872082 +O -1.390031 0.952834 1.782634 +C -3.610766 -0.754489 -1.846412 +C -3.040275 -1.768161 -2.615490 +C -2.221013 -2.724244 -2.015904 +O -2.441364 -1.667251 1.495075 +C -3.384872 -2.514519 2.168766 +C -3.088987 -2.487354 3.666146 +C -3.290318 -1.107272 4.274999 +C 3.087828 -4.300895 -2.966386 +P 4.900258 -4.218499 -3.172597 +O 5.734082 -4.442386 -1.952947 +O 5.189636 -5.289090 -4.339950 +O 5.201874 -2.842792 -3.940300 +O 2.800480 -5.720635 -2.930323 +H 4.561962 0.492800 2.892491 +H 5.113786 0.330869 4.562185 +H 4.727737 1.931410 3.910425 +H 2.947392 1.090305 5.423001 +H 2.737702 -0.348550 4.410766 +H 1.088898 1.649337 4.129448 +H 2.399412 2.481348 3.276620 +H 1.436586 3.929396 -0.893011 +H 3.086613 2.699167 -2.231621 +H 3.912864 0.498350 -1.485848 +H 3.149618 -1.064426 1.836958 +H 4.313856 -0.983363 0.559262 +H 4.093748 -2.306490 -1.332131 +H 0.567765 -4.676457 -2.020388 +H 0.869693 -0.905647 1.640903 +H -1.201967 -4.675214 -0.410541 +H -1.091234 -3.754623 1.051695 +H -4.038898 0.221737 1.398435 +H -4.947686 0.682627 0.003225 +H 0.516080 4.270240 1.503262 +H 0.147196 2.896024 2.477985 +H -0.954374 4.967834 -0.213391 +H -4.433729 2.625463 -1.189333 +H -4.160959 4.710059 -2.220039 +H -2.026625 5.398191 -5.076748 +H -3.271629 7.468421 -2.363896 +H -3.728380 5.832446 0.047523 +H -1.716454 0.065131 1.542910 +H -4.202473 0.012849 -2.339937 +H -3.195688 -1.785602 -3.690540 +H -1.742055 -3.475165 -2.640753 +H -3.297541 -3.546743 1.812344 +H -4.409087 -2.167360 1.983660 +H -3.742247 -3.205083 4.175881 +H -2.051628 -2.798014 3.842507 +H -2.593492 -0.378895 3.850460 +H -4.310341 -0.747861 4.104905 +H -3.119498 -1.141067 5.355784 +H 2.641040 -3.918310 -3.890708 +H 4.474284 -5.959669 -4.393988 +H 6.161554 -2.730307 -4.081135 +H 2.880735 -5.982590 -1.990359 diff --git a/structures_3d/VQYPWMWEJGDSTF-UHFFFAOYSA-N.pdb b/structures_3d/VQYPWMWEJGDSTF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1044f389ec07f4cd901a7cacfc59d96a4ca2c9e2 --- /dev/null +++ b/structures_3d/VQYPWMWEJGDSTF-UHFFFAOYSA-N.pdb @@ -0,0 +1,66 @@ +HETATM 1 C1 UNL 1 -0.486 2.771 -0.087 1.00 0.00 C +HETATM 2 C2 UNL 1 0.428 3.756 -0.511 1.00 0.00 C +HETATM 3 C3 UNL 1 0.039 5.093 -0.649 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.270 5.475 -0.371 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.194 4.523 0.042 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.806 3.187 0.180 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.131 1.350 0.073 1.00 0.00 C +HETATM 8 O1 UNL 1 -1.240 0.477 0.250 1.00 0.00 O1+ +HETATM 9 C8 UNL 1 -1.001 -0.921 0.131 1.00 0.00 C +HETATM 10 C9 UNL 1 0.303 -1.399 0.194 1.00 0.00 C +HETATM 11 C10 UNL 1 1.392 -0.531 0.229 1.00 0.00 C +HETATM 12 C11 UNL 1 1.160 0.840 0.143 1.00 0.00 C +HETATM 13 C12 UNL 1 2.763 -1.051 0.309 1.00 0.00 C +HETATM 14 C13 UNL 1 3.286 -1.870 -0.705 1.00 0.00 C +HETATM 15 C14 UNL 1 4.591 -2.361 -0.627 1.00 0.00 C +HETATM 16 C15 UNL 1 5.392 -2.042 0.467 1.00 0.00 C +HETATM 17 C16 UNL 1 4.891 -1.232 1.482 1.00 0.00 C +HETATM 18 C17 UNL 1 3.586 -0.739 1.404 1.00 0.00 C +HETATM 19 C18 UNL 1 -2.218 -1.746 0.034 1.00 0.00 C +HETATM 20 C19 UNL 1 -2.203 -3.118 -0.288 1.00 0.00 C +HETATM 21 C20 UNL 1 -3.389 -3.856 -0.371 1.00 0.00 C +HETATM 22 C21 UNL 1 -4.615 -3.241 -0.138 1.00 0.00 C +HETATM 23 C22 UNL 1 -4.660 -1.887 0.175 1.00 0.00 C +HETATM 24 C23 UNL 1 -3.476 -1.150 0.257 1.00 0.00 C +HETATM 25 H1 UNL 1 1.460 3.517 -0.758 1.00 0.00 H +HETATM 26 H2 UNL 1 0.758 5.841 -0.979 1.00 0.00 H +HETATM 27 H3 UNL 1 -1.570 6.515 -0.480 1.00 0.00 H +HETATM 28 H4 UNL 1 -3.219 4.820 0.257 1.00 0.00 H +HETATM 29 H5 UNL 1 -2.556 2.465 0.506 1.00 0.00 H +HETATM 30 H6 UNL 1 0.485 -2.472 0.220 1.00 0.00 H +HETATM 31 H7 UNL 1 2.012 1.516 0.114 1.00 0.00 H +HETATM 32 H8 UNL 1 2.691 -2.130 -1.579 1.00 0.00 H +HETATM 33 H9 UNL 1 4.987 -2.992 -1.420 1.00 0.00 H +HETATM 34 H10 UNL 1 6.408 -2.426 0.528 1.00 0.00 H +HETATM 35 H11 UNL 1 5.518 -0.987 2.337 1.00 0.00 H +HETATM 36 H12 UNL 1 3.222 -0.117 2.220 1.00 0.00 H +HETATM 37 H13 UNL 1 -1.278 -3.653 -0.493 1.00 0.00 H +HETATM 38 H14 UNL 1 -3.359 -4.915 -0.620 1.00 0.00 H +HETATM 39 H15 UNL 1 -5.536 -3.816 -0.203 1.00 0.00 H +HETATM 40 H16 UNL 1 -5.619 -1.404 0.354 1.00 0.00 H +HETATM 41 H17 UNL 1 -3.547 -0.090 0.504 1.00 0.00 H +CONECT 1 2 2 6 7 +CONECT 2 3 25 +CONECT 3 4 4 26 +CONECT 4 5 27 +CONECT 5 6 6 28 +CONECT 6 29 +CONECT 7 8 8 12 +CONECT 8 9 +CONECT 9 10 10 19 +CONECT 10 11 30 +CONECT 11 12 12 13 +CONECT 12 31 +CONECT 13 14 14 18 +CONECT 14 15 32 +CONECT 15 16 16 33 +CONECT 16 17 34 +CONECT 17 18 18 35 +CONECT 18 36 +CONECT 19 20 20 24 +CONECT 20 21 37 +CONECT 21 22 22 38 +CONECT 22 23 39 +CONECT 23 24 24 40 +CONECT 24 41 +END diff --git a/structures_3d/VQYPWMWEJGDSTF-UHFFFAOYSA-N.sdf b/structures_3d/VQYPWMWEJGDSTF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..19e451c0b387ccc96ed834841b305505e5eb9863 --- /dev/null +++ b/structures_3d/VQYPWMWEJGDSTF-UHFFFAOYSA-N.sdf @@ -0,0 +1,91 @@ + + RDKit 3D + + 41 44 0 0 0 0 0 0 0 0999 V2000 + -0.4861 2.7709 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4275 3.7560 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0388 5.0932 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2695 5.4748 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1941 4.5226 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8061 3.1872 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1313 1.3505 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2395 0.4768 0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0012 -0.9206 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3034 -1.3995 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3923 -0.5313 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1602 0.8397 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7630 -1.0511 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2857 -1.8701 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5912 -2.3611 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3920 -2.0421 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8905 -1.2319 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5859 -0.7389 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2177 -1.7460 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2030 -3.1179 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3892 -3.8558 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6148 -3.2406 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6601 -1.8870 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4756 -1.1501 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4600 3.5168 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7580 5.8414 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5699 6.5153 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2189 4.8198 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5559 2.4654 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4849 -2.4717 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0117 1.5162 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6913 -2.1301 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9875 -2.9920 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4085 -2.4255 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5177 -0.9871 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2216 -0.1171 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2779 -3.6529 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3589 -4.9154 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5362 -3.8164 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6188 -1.4041 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5467 -0.0903 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 1 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 9 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 6 1 1 0 + 12 7 1 0 + 18 13 1 0 + 24 19 1 0 + 2 25 1 0 + 3 26 1 0 + 4 27 1 0 + 5 28 1 0 + 6 29 1 0 + 10 30 1 0 + 12 31 1 0 + 14 32 1 0 + 15 33 1 0 + 16 34 1 0 + 17 35 1 0 + 18 36 1 0 + 20 37 1 0 + 21 38 1 0 + 22 39 1 0 + 23 40 1 0 + 24 41 1 0 +M CHG 1 8 1 +M END diff --git a/structures_3d/VQYPWMWEJGDSTF-UHFFFAOYSA-N.xyz b/structures_3d/VQYPWMWEJGDSTF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..64b1005a42937f772fad867ce5d006de7bddad2b --- /dev/null +++ b/structures_3d/VQYPWMWEJGDSTF-UHFFFAOYSA-N.xyz @@ -0,0 +1,43 @@ +41 + +C -0.486128 2.770877 -0.086509 +C 0.427524 3.756027 -0.511145 +C 0.038846 5.093214 -0.649395 +C -1.269545 5.474794 -0.370903 +C -2.194066 4.522576 0.042499 +C -1.806112 3.187238 0.180219 +C -0.131302 1.350460 0.073238 +O -1.239548 0.476826 0.249849 +C -1.001201 -0.920627 0.131441 +C 0.303356 -1.399488 0.193569 +C 1.392285 -0.531263 0.228794 +C 1.160247 0.839674 0.143143 +C 2.763036 -1.051077 0.309187 +C 3.285714 -1.870083 -0.705441 +C 4.591152 -2.361129 -0.626526 +C 5.391959 -2.042057 0.466679 +C 4.890521 -1.231904 1.481717 +C 3.585853 -0.738872 1.404011 +C -2.217673 -1.745993 0.033882 +C -2.202961 -3.117858 -0.287799 +C -3.389177 -3.855850 -0.370633 +C -4.614831 -3.240613 -0.138071 +C -4.660065 -1.887029 0.174646 +C -3.475622 -1.150134 0.257204 +H 1.460027 3.516829 -0.758242 +H 0.757954 5.841429 -0.979402 +H -1.569908 6.515295 -0.479711 +H -3.218881 4.819838 0.257314 +H -2.555910 2.465363 0.505530 +H 0.484934 -2.471652 0.220178 +H 2.011692 1.516234 0.113534 +H 2.691250 -2.130131 -1.579001 +H 4.987486 -2.992004 -1.419633 +H 6.408461 -2.425529 0.527936 +H 5.517677 -0.987129 2.336644 +H 3.221566 -0.117109 2.219731 +H -1.277928 -3.652907 -0.492644 +H -3.358915 -4.915382 -0.620296 +H -5.536180 -3.816412 -0.203252 +H -5.618850 -1.404093 0.354242 +H -3.546738 -0.090348 0.504057 diff --git a/structures_3d/VRRNGAYSFGVAEP-UHFFFAOYSA-O.pdb b/structures_3d/VRRNGAYSFGVAEP-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1ac677afeb7b6218ef7e83c52ecb9c1161a27507 --- /dev/null +++ b/structures_3d/VRRNGAYSFGVAEP-UHFFFAOYSA-O.pdb @@ -0,0 +1,73 @@ +HETATM 1 N1 UNL 1 9.173 -0.437 0.457 1.00 0.00 N +HETATM 2 C1 UNL 1 7.800 -0.254 0.326 1.00 0.00 C +HETATM 3 C2 UNL 1 7.086 0.430 1.313 1.00 0.00 C +HETATM 4 C3 UNL 1 5.689 0.499 1.274 1.00 0.00 C +HETATM 5 C4 UNL 1 5.000 -0.163 0.255 1.00 0.00 C +HETATM 6 C5 UNL 1 5.694 -0.892 -0.713 1.00 0.00 C +HETATM 7 C6 UNL 1 7.091 -0.946 -0.659 1.00 0.00 C +HETATM 8 N2 UNL 1 3.549 -0.113 0.219 1.00 0.00 N1+ +HETATM 9 C7 UNL 1 2.835 -1.213 -0.126 1.00 0.00 C +HETATM 10 C8 UNL 1 1.438 -1.184 -0.160 1.00 0.00 C +HETATM 11 C9 UNL 1 0.738 -0.017 0.157 1.00 0.00 C +HETATM 12 C10 UNL 1 1.502 1.101 0.506 1.00 0.00 C +HETATM 13 C11 UNL 1 2.898 1.033 0.534 1.00 0.00 C +HETATM 14 C12 UNL 1 -0.737 0.033 0.125 1.00 0.00 C +HETATM 15 C13 UNL 1 -1.517 -0.905 0.807 1.00 0.00 C +HETATM 16 C14 UNL 1 -2.913 -0.842 0.765 1.00 0.00 C +HETATM 17 N3 UNL 1 -3.549 0.126 0.061 1.00 0.00 N1+ +HETATM 18 C15 UNL 1 -2.819 1.050 -0.612 1.00 0.00 C +HETATM 19 C16 UNL 1 -1.421 1.020 -0.590 1.00 0.00 C +HETATM 20 C17 UNL 1 -5.000 0.172 0.025 1.00 0.00 C +HETATM 21 C18 UNL 1 -5.727 -1.019 -0.054 1.00 0.00 C +HETATM 22 C19 UNL 1 -7.123 -0.966 -0.107 1.00 0.00 C +HETATM 23 C20 UNL 1 -7.801 0.254 -0.039 1.00 0.00 C +HETATM 24 C21 UNL 1 -7.055 1.435 -0.004 1.00 0.00 C +HETATM 25 C22 UNL 1 -5.658 1.404 0.046 1.00 0.00 C +HETATM 26 N4 UNL 1 -9.176 0.302 -0.239 1.00 0.00 N +HETATM 27 H1 UNL 1 9.674 -0.690 -0.391 1.00 0.00 H +HETATM 28 H2 UNL 1 9.671 0.272 0.990 1.00 0.00 H +HETATM 29 H3 UNL 1 7.622 0.905 2.134 1.00 0.00 H +HETATM 30 H4 UNL 1 5.185 1.025 2.078 1.00 0.00 H +HETATM 31 H5 UNL 1 5.199 -1.409 -1.530 1.00 0.00 H +HETATM 32 H6 UNL 1 7.632 -1.537 -1.398 1.00 0.00 H +HETATM 33 H7 UNL 1 3.374 -2.133 -0.340 1.00 0.00 H +HETATM 34 H8 UNL 1 0.909 -2.094 -0.445 1.00 0.00 H +HETATM 35 H9 UNL 1 1.024 2.044 0.769 1.00 0.00 H +HETATM 36 H10 UNL 1 3.489 1.913 0.776 1.00 0.00 H +HETATM 37 H11 UNL 1 -1.052 -1.690 1.403 1.00 0.00 H +HETATM 38 H12 UNL 1 -3.516 -1.549 1.331 1.00 0.00 H +HETATM 39 H13 UNL 1 -3.346 1.792 -1.206 1.00 0.00 H +HETATM 40 H14 UNL 1 -0.879 1.771 -1.164 1.00 0.00 H +HETATM 41 H15 UNL 1 -5.253 -1.992 -0.133 1.00 0.00 H +HETATM 42 H16 UNL 1 -7.689 -1.891 -0.218 1.00 0.00 H +HETATM 43 H17 UNL 1 -7.568 2.397 -0.016 1.00 0.00 H +HETATM 44 H18 UNL 1 -5.132 2.351 0.122 1.00 0.00 H +HETATM 45 H19 UNL 1 -9.695 -0.536 0.010 1.00 0.00 H +HETATM 46 H20 UNL 1 -9.647 1.144 0.083 1.00 0.00 H +CONECT 1 2 27 28 +CONECT 2 3 7 7 +CONECT 3 4 4 29 +CONECT 4 5 30 +CONECT 5 6 6 8 +CONECT 6 7 31 +CONECT 7 32 +CONECT 8 9 9 13 +CONECT 9 10 33 +CONECT 10 11 11 34 +CONECT 11 12 14 +CONECT 12 13 13 35 +CONECT 13 36 +CONECT 14 15 15 19 +CONECT 15 16 37 +CONECT 16 17 17 38 +CONECT 17 18 20 +CONECT 18 19 19 39 +CONECT 19 40 +CONECT 20 21 25 25 +CONECT 21 22 22 41 +CONECT 22 23 42 +CONECT 23 24 24 26 +CONECT 24 25 43 +CONECT 25 44 +CONECT 26 45 46 +END diff --git a/structures_3d/VRRNGAYSFGVAEP-UHFFFAOYSA-O.sdf b/structures_3d/VRRNGAYSFGVAEP-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a6073d39494ef9a88bbda47c1edf381371e7d091 --- /dev/null +++ b/structures_3d/VRRNGAYSFGVAEP-UHFFFAOYSA-O.sdf @@ -0,0 +1,101 @@ + + RDKit 3D + + 46 49 0 0 0 0 0 0 0 0999 V2000 + 9.1727 -0.4369 0.4569 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8003 -0.2542 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0856 0.4302 1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6894 0.4993 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9998 -0.1634 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6944 -0.8923 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0908 -0.9463 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5492 -0.1134 0.2192 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8351 -1.2130 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4383 -1.1845 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7381 -0.0169 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5019 1.1006 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8975 1.0331 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7373 0.0331 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5173 -0.9050 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9127 -0.8421 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5487 0.1264 0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8185 1.0496 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4215 1.0201 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9996 0.1717 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7268 -1.0189 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1232 -0.9663 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8007 0.2541 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0547 1.4354 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6576 1.4040 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1761 0.3021 -0.2387 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6743 -0.6902 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6709 0.2716 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6216 0.9054 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1847 1.0252 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 -1.4085 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6322 -1.5368 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3743 -2.1327 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9091 -2.0936 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0240 2.0440 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4892 1.9128 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0523 -1.6903 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5157 -1.5486 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3462 1.7921 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8790 1.7712 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2525 -1.9922 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6893 -1.8907 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5680 2.3965 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1319 2.3507 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6951 -0.5361 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6471 1.1438 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 17 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 23 26 1 0 + 7 2 2 0 + 13 8 1 0 + 19 14 1 0 + 25 20 2 0 + 1 27 1 0 + 1 28 1 0 + 3 29 1 0 + 4 30 1 0 + 6 31 1 0 + 7 32 1 0 + 9 33 1 0 + 10 34 1 0 + 12 35 1 0 + 13 36 1 0 + 15 37 1 0 + 16 38 1 0 + 18 39 1 0 + 19 40 1 0 + 21 41 1 0 + 22 42 1 0 + 24 43 1 0 + 25 44 1 0 + 26 45 1 0 + 26 46 1 0 +M CHG 2 8 1 17 1 +M END diff --git a/structures_3d/VRRNGAYSFGVAEP-UHFFFAOYSA-O.xyz b/structures_3d/VRRNGAYSFGVAEP-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3a19bd2e68da588c57890fff746ec3a6156563ef --- /dev/null +++ b/structures_3d/VRRNGAYSFGVAEP-UHFFFAOYSA-O.xyz @@ -0,0 +1,48 @@ +46 + +N 9.172669 -0.436856 0.456903 +C 7.800275 -0.254174 0.326109 +C 7.085559 0.430200 1.312904 +C 5.689427 0.499275 1.273779 +C 4.999773 -0.163409 0.255094 +C 5.694450 -0.892330 -0.713456 +C 7.090756 -0.946266 -0.659180 +N 3.549217 -0.113379 0.219215 +C 2.835085 -1.212973 -0.125996 +C 1.438294 -1.184482 -0.160022 +C 0.738063 -0.016908 0.156960 +C 1.501909 1.100588 0.506010 +C 2.897544 1.033058 0.534208 +C -0.737313 0.033117 0.124858 +C -1.517264 -0.905026 0.807299 +C -2.912729 -0.842078 0.765069 +N -3.548660 0.126427 0.060883 +C -2.818506 1.049596 -0.612199 +C -1.421453 1.020100 -0.590481 +C -4.999553 0.171672 0.025307 +C -5.726839 -1.018862 -0.053824 +C -7.123242 -0.966285 -0.107147 +C -7.800683 0.254092 -0.039189 +C -7.054747 1.435395 -0.004176 +C -5.657582 1.404003 0.046345 +N -9.176111 0.302130 -0.238739 +H 9.674281 -0.690246 -0.390505 +H 9.670865 0.271563 0.989649 +H 7.621639 0.905432 2.133954 +H 5.184657 1.025224 2.078341 +H 5.198543 -1.408510 -1.529549 +H 7.632169 -1.536800 -1.397747 +H 3.374257 -2.132714 -0.340302 +H 0.909124 -2.093639 -0.444729 +H 1.024020 2.043994 0.769073 +H 3.489225 1.912818 0.776151 +H -1.052341 -1.690287 1.403086 +H -3.515711 -1.548643 1.330601 +H -3.346164 1.792144 -1.206165 +H -0.879008 1.771160 -1.164406 +H -5.252548 -1.992217 -0.133162 +H -7.689315 -1.890748 -0.217945 +H -7.567975 2.396535 -0.015533 +H -5.131908 2.350663 0.122311 +H -9.695099 -0.536137 0.009940 +H -9.647050 1.143781 0.083346 diff --git a/structures_3d/VRSQPMALCNLMKO-UHFFFAOYSA-J.pdb b/structures_3d/VRSQPMALCNLMKO-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4afa820a7564c797b176c1fb2d0d57d32cdd9fc3 --- /dev/null +++ b/structures_3d/VRSQPMALCNLMKO-UHFFFAOYSA-J.pdb @@ -0,0 +1,218 @@ +HETATM 1 NA1 UNL 1 8.374 6.982 4.068 1.00 0.00 NA +HETATM 2 O1 UNL 1 9.963 5.717 3.885 1.00 0.00 O +HETATM 3 S1 UNL 1 9.552 4.243 4.578 1.00 0.00 S +HETATM 4 O2 UNL 1 10.774 3.754 5.302 1.00 0.00 O +HETATM 5 O3 UNL 1 8.451 4.400 5.589 1.00 0.00 O +HETATM 6 C1 UNL 1 9.074 3.066 3.320 1.00 0.00 C +HETATM 7 C2 UNL 1 7.893 3.550 2.538 1.00 0.00 C +HETATM 8 C3 UNL 1 7.515 2.515 1.469 1.00 0.00 C +HETATM 9 O4 UNL 1 7.206 1.340 2.138 1.00 0.00 O +HETATM 10 C4 UNL 1 6.807 0.133 1.611 1.00 0.00 C +HETATM 11 C5 UNL 1 5.503 -0.261 1.418 1.00 0.00 C +HETATM 12 C6 UNL 1 4.545 0.754 1.867 1.00 0.00 C +HETATM 13 N1 UNL 1 3.279 0.677 1.151 1.00 0.00 N +HETATM 14 C7 UNL 1 1.992 0.944 1.633 1.00 0.00 C +HETATM 15 O5 UNL 1 1.688 0.920 2.868 1.00 0.00 O +HETATM 16 N2 UNL 1 1.094 1.240 0.534 1.00 0.00 N +HETATM 17 C8 UNL 1 1.778 0.781 -0.639 1.00 0.00 C +HETATM 18 C9 UNL 1 3.133 0.283 -0.230 1.00 0.00 C +HETATM 19 N3 UNL 1 3.057 -1.176 -0.195 1.00 0.00 N +HETATM 20 C10 UNL 1 3.838 -2.026 0.647 1.00 0.00 C +HETATM 21 C11 UNL 1 5.215 -1.521 0.864 1.00 0.00 C +HETATM 22 C12 UNL 1 6.212 -2.402 0.495 1.00 0.00 C +HETATM 23 C13 UNL 1 7.533 -1.980 0.704 1.00 0.00 C +HETATM 24 C14 UNL 1 7.831 -0.749 1.246 1.00 0.00 C +HETATM 25 C15 UNL 1 9.156 -0.382 1.443 1.00 0.00 C +HETATM 26 C16 UNL 1 10.210 -1.224 1.109 1.00 0.00 C +HETATM 27 C17 UNL 1 9.914 -2.452 0.569 1.00 0.00 C +HETATM 28 C18 UNL 1 8.599 -2.810 0.376 1.00 0.00 C +HETATM 29 O6 UNL 1 5.940 -3.599 -0.033 1.00 0.00 O +HETATM 30 C19 UNL 1 5.711 -4.195 -1.221 1.00 0.00 C +HETATM 31 C20 UNL 1 6.716 -4.156 -2.314 1.00 0.00 C +HETATM 32 C21 UNL 1 7.021 -2.776 -2.823 1.00 0.00 C +HETATM 33 S2 UNL 1 8.250 -2.903 -4.137 1.00 0.00 S +HETATM 34 O7 UNL 1 8.689 -1.552 -4.576 1.00 0.00 O +HETATM 35 O8 UNL 1 9.444 -3.631 -3.564 1.00 0.00 O +HETATM 36 O9 UNL 1 7.639 -3.847 -5.379 1.00 0.00 O +HETATM 37 NA2 UNL 1 5.959 -3.000 -6.146 1.00 0.00 NA +HETATM 38 C22 UNL 1 2.066 -1.514 -1.143 1.00 0.00 C +HETATM 39 O10 UNL 1 2.003 -2.621 -1.720 1.00 0.00 O +HETATM 40 N4 UNL 1 1.210 -0.365 -1.275 1.00 0.00 N +HETATM 41 C23 UNL 1 -0.010 -0.684 -2.029 1.00 0.00 C +HETATM 42 N5 UNL 1 -1.121 -0.216 -1.262 1.00 0.00 N +HETATM 43 C24 UNL 1 -1.734 1.058 -1.052 1.00 0.00 C +HETATM 44 N6 UNL 1 -1.262 1.712 0.156 1.00 0.00 N +HETATM 45 C25 UNL 1 -0.120 1.876 0.987 1.00 0.00 C +HETATM 46 C26 UNL 1 -2.428 2.440 0.619 1.00 0.00 C +HETATM 47 O11 UNL 1 -2.451 3.512 1.277 1.00 0.00 O +HETATM 48 N7 UNL 1 -3.573 1.712 0.189 1.00 0.00 N +HETATM 49 C27 UNL 1 -3.159 0.728 -0.792 1.00 0.00 C +HETATM 50 C28 UNL 1 -3.970 0.782 -2.065 1.00 0.00 C +HETATM 51 N8 UNL 1 -3.170 -0.604 -0.214 1.00 0.00 N +HETATM 52 C29 UNL 1 -1.884 -1.149 -0.472 1.00 0.00 C +HETATM 53 O12 UNL 1 -1.425 -2.277 -0.090 1.00 0.00 O +HETATM 54 C30 UNL 1 -4.208 -1.339 0.495 1.00 0.00 C +HETATM 55 C31 UNL 1 -5.512 -0.642 0.264 1.00 0.00 C +HETATM 56 C32 UNL 1 -5.792 0.720 0.302 1.00 0.00 C +HETATM 57 C33 UNL 1 -4.936 1.891 0.648 1.00 0.00 C +HETATM 58 C34 UNL 1 -7.066 1.212 -0.000 1.00 0.00 C +HETATM 59 O13 UNL 1 -7.288 2.604 0.058 1.00 0.00 O +HETATM 60 C35 UNL 1 -7.787 3.252 1.161 1.00 0.00 C +HETATM 61 C36 UNL 1 -7.869 4.724 1.022 1.00 0.00 C +HETATM 62 C37 UNL 1 -8.670 5.334 -0.060 1.00 0.00 C +HETATM 63 S3 UNL 1 -8.112 5.026 -1.679 1.00 0.00 S +HETATM 64 O14 UNL 1 -6.690 5.489 -1.858 1.00 0.00 O +HETATM 65 O15 UNL 1 -8.215 3.584 -2.033 1.00 0.00 O +HETATM 66 O16 UNL 1 -9.111 5.825 -2.827 1.00 0.00 O +HETATM 67 NA3 UNL 1 -8.099 7.359 -3.702 1.00 0.00 NA +HETATM 68 C38 UNL 1 -8.047 0.319 -0.340 1.00 0.00 C +HETATM 69 C39 UNL 1 -7.739 -1.034 -0.369 1.00 0.00 C +HETATM 70 C40 UNL 1 -6.529 -1.566 -0.083 1.00 0.00 C +HETATM 71 O17 UNL 1 -6.149 -2.879 -0.076 1.00 0.00 O +HETATM 72 C41 UNL 1 -6.137 -3.682 1.051 1.00 0.00 C +HETATM 73 C42 UNL 1 -7.327 -4.059 1.814 1.00 0.00 C +HETATM 74 C43 UNL 1 -8.354 -4.940 1.206 1.00 0.00 C +HETATM 75 S4 UNL 1 -7.662 -6.522 0.713 1.00 0.00 S +HETATM 76 O18 UNL 1 -7.181 -7.278 1.937 1.00 0.00 O +HETATM 77 O19 UNL 1 -8.810 -7.333 0.149 1.00 0.00 O +HETATM 78 O20 UNL 1 -6.447 -6.305 -0.416 1.00 0.00 O +HETATM 79 NA4 UNL 1 -5.266 -7.960 -0.486 1.00 0.00 NA +HETATM 80 C44 UNL 1 -8.758 -1.875 -0.748 1.00 0.00 C +HETATM 81 C45 UNL 1 -10.025 -1.463 -1.081 1.00 0.00 C +HETATM 82 C46 UNL 1 -10.326 -0.120 -1.044 1.00 0.00 C +HETATM 83 C47 UNL 1 -9.304 0.749 -0.666 1.00 0.00 C +HETATM 84 C48 UNL 1 -1.545 2.006 -2.211 1.00 0.00 C +HETATM 85 C49 UNL 1 4.269 0.787 -1.052 1.00 0.00 C +HETATM 86 C50 UNL 1 2.034 1.924 -1.617 1.00 0.00 C +HETATM 87 H1 UNL 1 9.957 2.887 2.669 1.00 0.00 H +HETATM 88 H2 UNL 1 8.834 2.101 3.786 1.00 0.00 H +HETATM 89 H3 UNL 1 7.065 3.772 3.226 1.00 0.00 H +HETATM 90 H4 UNL 1 8.173 4.517 2.067 1.00 0.00 H +HETATM 91 H5 UNL 1 8.432 2.440 0.836 1.00 0.00 H +HETATM 92 H6 UNL 1 6.736 2.893 0.800 1.00 0.00 H +HETATM 93 H7 UNL 1 4.940 1.755 1.664 1.00 0.00 H +HETATM 94 H8 UNL 1 4.387 0.725 2.982 1.00 0.00 H +HETATM 95 H9 UNL 1 3.357 -2.021 1.673 1.00 0.00 H +HETATM 96 H10 UNL 1 3.909 -3.046 0.252 1.00 0.00 H +HETATM 97 H11 UNL 1 9.445 0.570 1.870 1.00 0.00 H +HETATM 98 H12 UNL 1 11.242 -0.920 1.270 1.00 0.00 H +HETATM 99 H13 UNL 1 10.742 -3.099 0.313 1.00 0.00 H +HETATM 100 H14 UNL 1 8.426 -3.789 -0.046 1.00 0.00 H +HETATM 101 H15 UNL 1 4.727 -3.950 -1.711 1.00 0.00 H +HETATM 102 H16 UNL 1 5.565 -5.314 -1.001 1.00 0.00 H +HETATM 103 H17 UNL 1 7.636 -4.741 -2.097 1.00 0.00 H +HETATM 104 H18 UNL 1 6.274 -4.700 -3.203 1.00 0.00 H +HETATM 105 H19 UNL 1 6.079 -2.436 -3.357 1.00 0.00 H +HETATM 106 H20 UNL 1 7.342 -2.045 -2.098 1.00 0.00 H +HETATM 107 H21 UNL 1 0.056 -0.186 -3.017 1.00 0.00 H +HETATM 108 H22 UNL 1 -0.141 -1.780 -2.150 1.00 0.00 H +HETATM 109 H23 UNL 1 0.109 2.988 0.993 1.00 0.00 H +HETATM 110 H24 UNL 1 -0.334 1.634 2.056 1.00 0.00 H +HETATM 111 H25 UNL 1 -3.349 0.342 -2.872 1.00 0.00 H +HETATM 112 H26 UNL 1 -4.853 0.076 -2.006 1.00 0.00 H +HETATM 113 H27 UNL 1 -4.327 1.805 -2.259 1.00 0.00 H +HETATM 114 H28 UNL 1 -3.948 -1.333 1.563 1.00 0.00 H +HETATM 115 H29 UNL 1 -4.302 -2.359 0.045 1.00 0.00 H +HETATM 116 H30 UNL 1 -4.957 2.015 1.771 1.00 0.00 H +HETATM 117 H31 UNL 1 -5.373 2.813 0.242 1.00 0.00 H +HETATM 118 H32 UNL 1 -8.771 2.808 1.498 1.00 0.00 H +HETATM 119 H33 UNL 1 -7.097 3.028 2.039 1.00 0.00 H +HETATM 120 H34 UNL 1 -6.814 5.166 0.898 1.00 0.00 H +HETATM 121 H35 UNL 1 -8.155 5.199 2.029 1.00 0.00 H +HETATM 122 H36 UNL 1 -9.775 5.143 0.059 1.00 0.00 H +HETATM 123 H37 UNL 1 -8.617 6.459 0.109 1.00 0.00 H +HETATM 124 H38 UNL 1 -5.459 -3.148 1.826 1.00 0.00 H +HETATM 125 H39 UNL 1 -5.494 -4.613 0.869 1.00 0.00 H +HETATM 126 H40 UNL 1 -7.023 -4.578 2.789 1.00 0.00 H +HETATM 127 H41 UNL 1 -7.886 -3.156 2.221 1.00 0.00 H +HETATM 128 H42 UNL 1 -9.114 -5.257 2.019 1.00 0.00 H +HETATM 129 H43 UNL 1 -8.984 -4.580 0.412 1.00 0.00 H +HETATM 130 H44 UNL 1 -8.534 -2.914 -0.827 1.00 0.00 H +HETATM 131 H45 UNL 1 -10.816 -2.142 -1.376 1.00 0.00 H +HETATM 132 H46 UNL 1 -11.318 0.237 -1.299 1.00 0.00 H +HETATM 133 H47 UNL 1 -9.573 1.790 -0.633 1.00 0.00 H +HETATM 134 H48 UNL 1 -0.637 1.698 -2.755 1.00 0.00 H +HETATM 135 H49 UNL 1 -1.302 3.023 -1.809 1.00 0.00 H +HETATM 136 H50 UNL 1 -2.419 2.146 -2.846 1.00 0.00 H +HETATM 137 H51 UNL 1 5.088 0.010 -1.029 1.00 0.00 H +HETATM 138 H52 UNL 1 4.714 1.676 -0.578 1.00 0.00 H +HETATM 139 H53 UNL 1 4.045 0.920 -2.133 1.00 0.00 H +HETATM 140 H54 UNL 1 2.976 2.423 -1.314 1.00 0.00 H +HETATM 141 H55 UNL 1 1.180 2.641 -1.525 1.00 0.00 H +HETATM 142 H56 UNL 1 2.065 1.548 -2.658 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 5 +CONECT 3 6 +CONECT 6 7 87 88 +CONECT 7 8 89 90 +CONECT 8 9 91 92 +CONECT 9 10 +CONECT 10 11 11 24 +CONECT 11 12 21 +CONECT 12 13 93 94 +CONECT 13 14 18 +CONECT 14 15 15 16 +CONECT 16 17 45 +CONECT 17 18 40 86 +CONECT 18 19 85 +CONECT 19 20 38 +CONECT 20 21 95 96 +CONECT 21 22 22 +CONECT 22 23 29 +CONECT 23 24 28 28 +CONECT 24 25 25 +CONECT 25 26 97 +CONECT 26 27 27 98 +CONECT 27 28 99 +CONECT 28 100 +CONECT 29 30 +CONECT 30 31 101 102 +CONECT 31 32 103 104 +CONECT 32 33 105 106 +CONECT 33 34 34 35 35 +CONECT 33 36 +CONECT 36 37 +CONECT 38 39 39 40 +CONECT 40 41 +CONECT 41 42 107 108 +CONECT 42 43 52 +CONECT 43 44 49 84 +CONECT 44 45 46 +CONECT 45 109 110 +CONECT 46 47 47 48 +CONECT 48 49 57 +CONECT 49 50 51 +CONECT 50 111 112 113 +CONECT 51 52 54 +CONECT 52 53 53 +CONECT 54 55 114 115 +CONECT 55 56 70 70 +CONECT 56 57 58 58 +CONECT 57 116 117 +CONECT 58 59 68 +CONECT 59 60 +CONECT 60 61 118 119 +CONECT 61 62 120 121 +CONECT 62 63 122 123 +CONECT 63 64 64 65 65 +CONECT 63 66 +CONECT 66 67 +CONECT 68 69 83 83 +CONECT 69 70 80 80 +CONECT 70 71 +CONECT 71 72 +CONECT 72 73 124 125 +CONECT 73 74 126 127 +CONECT 74 75 128 129 +CONECT 75 76 76 77 77 +CONECT 75 78 +CONECT 78 79 +CONECT 80 81 130 +CONECT 81 82 82 131 +CONECT 82 83 132 +CONECT 83 133 +CONECT 84 134 135 136 +CONECT 85 137 138 139 +CONECT 86 140 141 142 +END diff --git a/structures_3d/VRSQPMALCNLMKO-UHFFFAOYSA-J.sdf b/structures_3d/VRSQPMALCNLMKO-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ba159a3952dc53f0cb2ef2d5f965cdef51281376 --- /dev/null +++ b/structures_3d/VRSQPMALCNLMKO-UHFFFAOYSA-J.sdf @@ -0,0 +1,299 @@ + + RDKit 3D + +142152 0 0 0 0 0 0 0 0999 V2000 + 8.3738 6.9820 4.0679 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 9.9630 5.7168 3.8852 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5525 4.2433 4.5783 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7743 3.7539 5.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4514 4.4004 5.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0742 3.0664 3.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8932 3.5501 2.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5147 2.5147 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2056 1.3404 2.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8066 0.1326 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5034 -0.2612 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5451 0.7540 1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2786 0.6774 1.1511 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9924 0.9436 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6883 0.9201 2.8675 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0938 1.2403 0.5337 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7781 0.7813 -0.6392 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1334 0.2826 -0.2304 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0567 -1.1756 -0.1951 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8377 -2.0259 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2154 -1.5205 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2122 -2.4025 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5332 -1.9798 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8313 -0.7493 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1559 -0.3824 1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2104 -1.2240 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9142 -2.4518 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5987 -2.8101 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9400 -3.5990 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7106 -4.1953 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7160 -4.1556 -2.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0213 -2.7760 -2.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2500 -2.9025 -4.1373 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6886 -1.5519 -4.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4435 -3.6312 -3.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6392 -3.8473 -5.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9591 -3.0001 -6.1459 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0658 -1.5136 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0035 -2.6210 -1.7203 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2098 -0.3653 -1.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0101 -0.6838 -2.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1213 -0.2164 -1.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7339 1.0576 -1.0515 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2617 1.7120 0.1559 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1195 1.8763 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4284 2.4401 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4507 3.5124 1.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5726 1.7116 0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1587 0.7282 -0.7921 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.9700 0.7816 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1704 -0.6042 -0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8843 -1.1494 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4255 -2.2775 -0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2083 -1.3385 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5124 -0.6418 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7921 0.7203 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9357 1.8906 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0657 1.2119 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2881 2.6039 0.0578 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7867 3.2522 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8686 4.7237 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6700 5.3342 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1120 5.0259 -1.6788 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6895 5.4894 -1.8581 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2145 3.5845 -2.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1105 5.8254 -2.8266 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0993 7.3591 -3.7018 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -8.0467 0.3186 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7394 -1.0338 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5288 -1.5656 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1489 -2.8795 -0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1374 -3.6818 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3270 -4.0586 1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3541 -4.9403 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6617 -6.5219 0.7131 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1815 -7.2776 1.9366 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8103 -7.3335 0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4467 -6.3048 -0.4156 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2662 -7.9598 -0.4859 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -8.7583 -1.8746 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0250 -1.4634 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3259 -0.1205 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3039 0.7488 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5449 2.0062 -2.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2692 0.7872 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0345 1.9238 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9568 2.8874 2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8343 2.1011 3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0650 3.7720 3.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1735 4.5172 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4319 2.4402 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7362 2.8934 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9401 1.7551 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3871 0.7253 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3569 -2.0212 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9088 -3.0456 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4448 0.5700 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2422 -0.9198 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7417 -3.0988 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4256 -3.7889 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7266 -3.9496 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5646 -5.3136 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6364 -4.7410 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2735 -4.7005 -3.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0789 -2.4361 -3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3418 -2.0453 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0561 -0.1857 -3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1406 -1.7803 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1090 2.9884 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3338 1.6335 2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3486 0.3423 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8535 0.0761 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3269 1.8048 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9476 -1.3333 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3021 -2.3590 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9570 2.0152 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3731 2.8129 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7713 2.8081 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0973 3.0284 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8144 5.1664 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1546 5.1993 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7746 5.1426 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6173 6.4589 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4594 -3.1476 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4935 -4.6133 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0230 -4.5778 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8862 -3.1557 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1140 -5.2572 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9843 -4.5800 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5338 -2.9142 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8160 -2.1417 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3181 0.2366 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5729 1.7897 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6370 1.6980 -2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3019 3.0230 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4190 2.1460 -2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0879 0.0097 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7135 1.6764 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0451 0.9198 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9761 2.4233 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1797 2.6412 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0652 1.5481 -2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 2 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 22 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 33 35 2 0 + 33 36 1 0 + 36 37 1 0 + 19 38 1 0 + 38 39 2 0 + 38 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 44 46 1 0 + 46 47 2 0 + 46 48 1 0 + 48 49 1 0 + 49 50 1 6 + 49 51 1 0 + 51 52 1 0 + 52 53 2 0 + 51 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 56 58 2 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 2 0 + 63 65 2 0 + 63 66 1 0 + 66 67 1 0 + 58 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 2 0 + 75 77 2 0 + 75 78 1 0 + 78 79 1 0 + 69 80 2 0 + 80 81 1 0 + 81 82 2 0 + 82 83 1 0 + 43 84 1 6 + 18 85 1 6 + 17 86 1 6 + 24 10 1 0 + 52 42 1 0 + 70 55 2 0 + 21 11 1 0 + 28 23 2 0 + 49 43 1 0 + 83 68 2 0 + 18 13 1 0 + 57 48 1 0 + 45 16 1 0 + 40 17 1 0 + 6 87 1 0 + 6 88 1 0 + 7 89 1 0 + 7 90 1 0 + 8 91 1 0 + 8 92 1 0 + 12 93 1 0 + 12 94 1 0 + 20 95 1 0 + 20 96 1 0 + 25 97 1 0 + 26 98 1 0 + 27 99 1 0 + 28100 1 0 + 30101 1 0 + 30102 1 0 + 31103 1 0 + 31104 1 0 + 32105 1 0 + 32106 1 0 + 41107 1 0 + 41108 1 0 + 45109 1 0 + 45110 1 0 + 50111 1 0 + 50112 1 0 + 50113 1 0 + 54114 1 0 + 54115 1 0 + 57116 1 0 + 57117 1 0 + 60118 1 0 + 60119 1 0 + 61120 1 0 + 61121 1 0 + 62122 1 0 + 62123 1 0 + 72124 1 0 + 72125 1 0 + 73126 1 0 + 73127 1 0 + 74128 1 0 + 74129 1 0 + 80130 1 0 + 81131 1 0 + 82132 1 0 + 83133 1 0 + 84134 1 0 + 84135 1 0 + 84136 1 0 + 85137 1 0 + 85138 1 0 + 85139 1 0 + 86140 1 0 + 86141 1 0 + 86142 1 0 +M END diff --git a/structures_3d/VRSQPMALCNLMKO-UHFFFAOYSA-J.xyz b/structures_3d/VRSQPMALCNLMKO-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..976079e6fa05f2f7a130f2367149698b35a978af --- /dev/null +++ b/structures_3d/VRSQPMALCNLMKO-UHFFFAOYSA-J.xyz @@ -0,0 +1,144 @@ +142 + +Na 8.373840 6.982041 4.067859 +O 9.963001 5.716777 3.885194 +S 9.552487 4.243288 4.578257 +O 10.774253 3.753891 5.301668 +O 8.451363 4.400358 5.588982 +C 9.074169 3.066430 3.319996 +C 7.893219 3.550147 2.537820 +C 7.514722 2.514726 1.469460 +O 7.205558 1.340393 2.137753 +C 6.806566 0.132640 1.610850 +C 5.503420 -0.261248 1.417666 +C 4.545138 0.753955 1.867109 +N 3.278607 0.677436 1.151102 +C 1.992427 0.943569 1.632892 +O 1.688349 0.920096 2.867514 +N 1.093807 1.240284 0.533671 +C 1.778090 0.781267 -0.639150 +C 3.133380 0.282640 -0.230406 +N 3.056722 -1.175597 -0.195087 +C 3.837713 -2.025923 0.646809 +C 5.215411 -1.520524 0.864027 +C 6.212226 -2.402456 0.495450 +C 7.533150 -1.979786 0.704465 +C 7.831291 -0.749328 1.245992 +C 9.155948 -0.382392 1.443267 +C 10.210363 -1.224006 1.109228 +C 9.914235 -2.451834 0.569244 +C 8.598678 -2.810116 0.376185 +O 5.940036 -3.598979 -0.033124 +C 5.710553 -4.195319 -1.220764 +C 6.715990 -4.155587 -2.313537 +C 7.021346 -2.776011 -2.823051 +S 8.250010 -2.902512 -4.137266 +O 8.688627 -1.551889 -4.576117 +O 9.443547 -3.631170 -3.564316 +O 7.639232 -3.847272 -5.379222 +Na 5.959092 -3.000139 -6.145933 +C 2.065784 -1.513552 -1.142960 +O 2.003485 -2.620983 -1.720320 +N 1.209783 -0.365347 -1.274966 +C -0.010089 -0.683759 -2.028699 +N -1.121325 -0.216398 -1.262097 +C -1.733911 1.057624 -1.051534 +N -1.261734 1.711973 0.155944 +C -0.119543 1.876290 0.986832 +C -2.428355 2.440073 0.619014 +O -2.450699 3.512355 1.276901 +N -3.572639 1.711649 0.188742 +C -3.158666 0.728162 -0.792081 +C -3.970015 0.781621 -2.065290 +N -3.170401 -0.604184 -0.214229 +C -1.884318 -1.149439 -0.471737 +O -1.425466 -2.277498 -0.089918 +C -4.208255 -1.338527 0.495342 +C -5.512383 -0.641789 0.264003 +C -5.792058 0.720257 0.302470 +C -4.935746 1.890574 0.648231 +C -7.065725 1.211909 -0.000182 +O -7.288104 2.603919 0.057762 +C -7.786659 3.252213 1.161058 +C -7.868561 4.723691 1.021678 +C -8.670001 5.334160 -0.059644 +S -8.111969 5.025910 -1.678796 +O -6.689504 5.489364 -1.858068 +O -8.214503 3.584480 -2.033309 +O -9.110513 5.825395 -2.826572 +Na -8.099263 7.359092 -3.701780 +C -8.046749 0.318579 -0.340057 +C -7.739358 -1.033845 -0.369274 +C -6.528810 -1.565572 -0.082747 +O -6.148853 -2.879465 -0.075502 +C -6.137395 -3.681760 1.050687 +C -7.326995 -4.058552 1.813926 +C -8.354090 -4.940292 1.206470 +S -7.661652 -6.521883 0.713083 +O -7.181457 -7.277591 1.936604 +O -8.810250 -7.333468 0.149415 +O -6.446697 -6.304829 -0.415648 +Na -5.266189 -7.959841 -0.485893 +C -8.758344 -1.874632 -0.747872 +C -10.025047 -1.463448 -1.080800 +C -10.325861 -0.120481 -1.043854 +C -9.303896 0.748795 -0.666110 +C -1.544950 2.006169 -2.211164 +C 4.269151 0.787248 -1.052263 +C 2.034495 1.923751 -1.617355 +H 9.956756 2.887386 2.669345 +H 8.834250 2.101122 3.785803 +H 7.065025 3.771975 3.225762 +H 8.173471 4.517245 2.067270 +H 8.431868 2.440246 0.836018 +H 6.736222 2.893415 0.799924 +H 4.940107 1.755059 1.663867 +H 4.387079 0.725284 2.982010 +H 3.356883 -2.021249 1.672619 +H 3.908844 -3.045566 0.251603 +H 9.444843 0.569988 1.869939 +H 11.242240 -0.919817 1.270369 +H 10.741673 -3.098837 0.312814 +H 8.425597 -3.788884 -0.045775 +H 4.726630 -3.949596 -1.710707 +H 5.564630 -5.313580 -1.001133 +H 7.636384 -4.741039 -2.096705 +H 6.273530 -4.700480 -3.203262 +H 6.078888 -2.436140 -3.356553 +H 7.341783 -2.045340 -2.098017 +H 0.056125 -0.185748 -3.016772 +H -0.140608 -1.780335 -2.149648 +H 0.109016 2.988354 0.993155 +H -0.333782 1.633529 2.055747 +H -3.348585 0.342271 -2.871921 +H -4.853492 0.076133 -2.005519 +H -4.326923 1.804803 -2.258795 +H -3.947592 -1.333294 1.562971 +H -4.302142 -2.359029 0.044723 +H -4.956962 2.015244 1.771212 +H -5.373104 2.812919 0.241971 +H -8.771270 2.808130 1.497816 +H -7.097345 3.028428 2.039215 +H -6.814436 5.166407 0.897598 +H -8.154558 5.199318 2.029253 +H -9.774581 5.142626 0.059418 +H -8.617276 6.458899 0.108815 +H -5.459374 -3.147613 1.825906 +H -5.493508 -4.613251 0.868751 +H -7.023010 -4.577776 2.789485 +H -7.886186 -3.155696 2.220993 +H -9.113993 -5.257240 2.019349 +H -8.984281 -4.580036 0.411701 +H -8.533764 -2.914176 -0.827110 +H -10.815994 -2.141723 -1.376051 +H -11.318141 0.236592 -1.298944 +H -9.572874 1.789671 -0.633078 +H -0.636976 1.697993 -2.755448 +H -1.301926 3.022996 -1.808542 +H -2.418969 2.146046 -2.846306 +H 5.087944 0.009686 -1.028873 +H 4.713538 1.676400 -0.578371 +H 4.045101 0.919815 -2.133068 +H 2.976096 2.423255 -1.314067 +H 1.179663 2.641178 -1.525117 +H 2.065197 1.548056 -2.657562 diff --git a/structures_3d/VSCWAEJMTAWNJL-UHFFFAOYSA-K.pdb b/structures_3d/VSCWAEJMTAWNJL-UHFFFAOYSA-K.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dd6a03bfabad99cfe28bd79afa6ee82c68dbcce0 --- /dev/null +++ b/structures_3d/VSCWAEJMTAWNJL-UHFFFAOYSA-K.pdb @@ -0,0 +1,6 @@ +HETATM 1 AL1 UNL 1 -0.037 0.004 0.099 1.00 0.00 AL +HETATM 2 CL1 UNL 1 -1.787 -1.026 0.930 1.00 0.00 CL +HETATM 3 CL2 UNL 1 -0.093 2.070 -0.666 1.00 0.00 CL +HETATM 4 CL3 UNL 1 1.917 -1.048 0.021 1.00 0.00 CL +CONECT 1 2 3 4 +END diff --git a/structures_3d/VSCWAEJMTAWNJL-UHFFFAOYSA-K.sdf b/structures_3d/VSCWAEJMTAWNJL-UHFFFAOYSA-K.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2df3873c9488d1788ea2790818be38e2757afd2f --- /dev/null +++ b/structures_3d/VSCWAEJMTAWNJL-UHFFFAOYSA-K.sdf @@ -0,0 +1,12 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.0370 0.0043 0.0990 Al 0 0 0 0 0 3 0 0 0 0 0 0 + -1.7868 -1.0258 0.9301 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0933 2.0698 -0.6660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9171 -1.0483 0.0210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 +M END diff --git a/structures_3d/VSCWAEJMTAWNJL-UHFFFAOYSA-K.xyz b/structures_3d/VSCWAEJMTAWNJL-UHFFFAOYSA-K.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f8e4767c9836e9fc5cfcd24d7cbc2d64543a87ba --- /dev/null +++ b/structures_3d/VSCWAEJMTAWNJL-UHFFFAOYSA-K.xyz @@ -0,0 +1,6 @@ +4 + +Al -0.036962 0.004333 0.098962 +Cl -1.786801 -1.025821 0.930103 +Cl -0.093320 2.069767 -0.665976 +Cl 1.917084 -1.048280 0.020985 diff --git a/structures_3d/VSJKWCGYPAHWDS-FQEVSTJZSA-N.pdb b/structures_3d/VSJKWCGYPAHWDS-FQEVSTJZSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..76cfd8ab1e48ffa418d656a057c6b516a0fd456f --- /dev/null +++ b/structures_3d/VSJKWCGYPAHWDS-FQEVSTJZSA-N.pdb @@ -0,0 +1,67 @@ +HETATM 1 C1 UNL 1 -3.255 2.381 1.271 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.542 0.935 1.670 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.589 -0.080 0.502 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.262 -0.606 -0.028 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.311 -1.681 -0.846 1.00 0.00 C +HETATM 6 C6 UNL 1 -3.603 -2.375 -1.121 1.00 0.00 C +HETATM 7 O1 UNL 1 -4.484 -2.346 0.023 1.00 0.00 O +HETATM 8 C7 UNL 1 -4.412 -1.334 0.933 1.00 0.00 C +HETATM 9 O2 UNL 1 -4.982 -1.440 2.016 1.00 0.00 O +HETATM 10 C8 UNL 1 -1.077 -2.228 -1.489 1.00 0.00 C +HETATM 11 O3 UNL 1 -1.121 -3.180 -2.259 1.00 0.00 O +HETATM 12 N1 UNL 1 0.077 -1.569 -1.150 1.00 0.00 N +HETATM 13 C9 UNL 1 1.414 -1.930 -1.634 1.00 0.00 C +HETATM 14 C10 UNL 1 2.285 -0.923 -0.950 1.00 0.00 C +HETATM 15 C11 UNL 1 3.648 -0.731 -0.994 1.00 0.00 C +HETATM 16 C12 UNL 1 4.186 0.318 -0.230 1.00 0.00 C +HETATM 17 C13 UNL 1 5.567 0.574 -0.224 1.00 0.00 C +HETATM 18 C14 UNL 1 6.088 1.618 0.538 1.00 0.00 C +HETATM 19 C15 UNL 1 5.234 2.409 1.299 1.00 0.00 C +HETATM 20 C16 UNL 1 3.859 2.157 1.296 1.00 0.00 C +HETATM 21 C17 UNL 1 3.307 1.128 0.549 1.00 0.00 C +HETATM 22 N2 UNL 1 1.974 0.937 0.588 1.00 0.00 N +HETATM 23 C18 UNL 1 1.519 -0.078 -0.157 1.00 0.00 C +HETATM 24 C19 UNL 1 0.127 -0.490 -0.289 1.00 0.00 C +HETATM 25 C20 UNL 1 -0.979 0.005 0.277 1.00 0.00 C +HETATM 26 O4 UNL 1 -4.274 0.540 -0.601 1.00 0.00 O +HETATM 27 H1 UNL 1 -4.083 2.796 0.686 1.00 0.00 H +HETATM 28 H2 UNL 1 -2.342 2.484 0.682 1.00 0.00 H +HETATM 29 H3 UNL 1 -3.148 2.999 2.169 1.00 0.00 H +HETATM 30 H4 UNL 1 -2.823 0.605 2.431 1.00 0.00 H +HETATM 31 H5 UNL 1 -4.517 0.957 2.175 1.00 0.00 H +HETATM 32 H6 UNL 1 -3.443 -3.435 -1.338 1.00 0.00 H +HETATM 33 H7 UNL 1 -4.123 -1.933 -1.978 1.00 0.00 H +HETATM 34 H8 UNL 1 1.438 -1.833 -2.724 1.00 0.00 H +HETATM 35 H9 UNL 1 1.641 -2.956 -1.329 1.00 0.00 H +HETATM 36 H10 UNL 1 4.281 -1.371 -1.601 1.00 0.00 H +HETATM 37 H11 UNL 1 6.246 -0.037 -0.814 1.00 0.00 H +HETATM 38 H12 UNL 1 7.158 1.812 0.540 1.00 0.00 H +HETATM 39 H13 UNL 1 5.633 3.225 1.897 1.00 0.00 H +HETATM 40 H14 UNL 1 3.202 2.783 1.895 1.00 0.00 H +HETATM 41 H15 UNL 1 -0.894 0.835 0.969 1.00 0.00 H +HETATM 42 H16 UNL 1 -3.620 1.057 -1.102 1.00 0.00 H +CONECT 1 2 27 28 29 +CONECT 2 3 30 31 +CONECT 3 4 8 26 +CONECT 4 5 5 25 +CONECT 5 6 10 +CONECT 6 7 32 33 +CONECT 7 8 +CONECT 8 9 9 +CONECT 10 11 11 12 +CONECT 12 13 24 +CONECT 13 14 34 35 +CONECT 14 15 15 23 +CONECT 15 16 36 +CONECT 16 17 17 21 +CONECT 17 18 37 +CONECT 18 19 19 38 +CONECT 19 20 39 +CONECT 20 21 21 40 +CONECT 21 22 +CONECT 22 23 23 +CONECT 23 24 +CONECT 24 25 25 +CONECT 25 41 +CONECT 26 42 +END diff --git a/structures_3d/VSJKWCGYPAHWDS-FQEVSTJZSA-N.sdf b/structures_3d/VSJKWCGYPAHWDS-FQEVSTJZSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..68b3cfb23cbcdc74186701cc4d3c0055add86918 --- /dev/null +++ b/structures_3d/VSJKWCGYPAHWDS-FQEVSTJZSA-N.sdf @@ -0,0 +1,93 @@ + + RDKit 3D + + 42 46 0 0 0 0 0 0 0 0999 V2000 + -3.2554 2.3812 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5417 0.9346 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5891 -0.0798 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2624 -0.6057 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3113 -1.6813 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6034 -2.3746 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4836 -2.3457 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4119 -1.3335 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9824 -1.4401 2.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0769 -2.2280 -1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1213 -3.1802 -2.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0766 -1.5690 -1.1496 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4139 -1.9302 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2853 -0.9232 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6482 -0.7307 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1861 0.3180 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5669 0.5743 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0878 1.6177 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2344 2.4094 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8591 2.1574 1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3067 1.1275 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9741 0.9367 0.5884 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5187 -0.0777 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1266 -0.4902 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9786 0.0053 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2739 0.5405 -0.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0827 2.7962 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3421 2.4837 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1480 2.9994 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8232 0.6047 2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5170 0.9572 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4426 -3.4352 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1232 -1.9332 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4385 -1.8334 -2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6413 -2.9561 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2806 -1.3710 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2463 -0.0372 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1576 1.8119 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6335 3.2249 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2018 2.7832 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8936 0.8350 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6197 1.0571 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 5 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 3 26 1 0 + 8 3 1 0 + 25 4 1 0 + 24 12 1 0 + 23 14 1 0 + 21 16 1 0 + 1 27 1 0 + 1 28 1 0 + 1 29 1 0 + 2 30 1 0 + 2 31 1 0 + 6 32 1 0 + 6 33 1 0 + 13 34 1 0 + 13 35 1 0 + 15 36 1 0 + 17 37 1 0 + 18 38 1 0 + 19 39 1 0 + 20 40 1 0 + 25 41 1 0 + 26 42 1 0 +M END diff --git a/structures_3d/VSJKWCGYPAHWDS-FQEVSTJZSA-N.xyz b/structures_3d/VSJKWCGYPAHWDS-FQEVSTJZSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c8c2f4de5a097ac606b6fcf854694c8fc30e93d4 --- /dev/null +++ b/structures_3d/VSJKWCGYPAHWDS-FQEVSTJZSA-N.xyz @@ -0,0 +1,44 @@ +42 + +C -3.255391 2.381243 1.271228 +C -3.541707 0.934631 1.670449 +C -3.589109 -0.079823 0.501605 +C -2.262428 -0.605741 -0.027804 +C -2.311338 -1.681292 -0.845660 +C -3.603450 -2.374643 -1.121075 +O -4.483551 -2.345652 0.023498 +C -4.411854 -1.333530 0.933123 +O -4.982394 -1.440088 2.016171 +C -1.076948 -2.227985 -1.488687 +O -1.121275 -3.180161 -2.258708 +N 0.076635 -1.568998 -1.149586 +C 1.413882 -1.930166 -1.634023 +C 2.285343 -0.923169 -0.950118 +C 3.648245 -0.730694 -0.994438 +C 4.186119 0.317980 -0.229790 +C 5.566906 0.574292 -0.224473 +C 6.087765 1.617696 0.538489 +C 5.234368 2.409439 1.298922 +C 3.859095 2.157413 1.296133 +C 3.306726 1.127529 0.548600 +N 1.974085 0.936660 0.588436 +C 1.518723 -0.077749 -0.157456 +C 0.126561 -0.490223 -0.288958 +C -0.978556 0.005332 0.276730 +O -4.273873 0.540466 -0.600987 +H -4.082740 2.796200 0.686196 +H -2.342060 2.483666 0.681582 +H -3.148047 2.999428 2.168631 +H -2.823248 0.604725 2.431000 +H -4.516967 0.957226 2.174612 +H -3.442559 -3.435176 -1.338443 +H -4.123164 -1.933200 -1.977846 +H 1.438470 -1.833396 -2.723614 +H 1.641313 -2.956105 -1.329159 +H 4.280639 -1.370959 -1.601139 +H 6.246279 -0.037245 -0.814200 +H 7.157569 1.811903 0.539699 +H 5.633459 3.224896 1.897094 +H 3.201780 2.783176 1.895466 +H -0.893624 0.835006 0.968980 +H -3.619674 1.057087 -1.102428 diff --git a/structures_3d/VSMDINRNYYEDRN-UHFFFAOYSA-N.pdb b/structures_3d/VSMDINRNYYEDRN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c54792fb35682dfe4d8ded3f6d17e9936413760c --- /dev/null +++ b/structures_3d/VSMDINRNYYEDRN-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 0.368 -0.341 1.278 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.003 -0.101 1.179 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.553 0.259 -0.052 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.742 0.379 -1.182 1.00 0.00 C +HETATM 5 C5 UNL 1 0.631 0.138 -1.081 1.00 0.00 C +HETATM 6 C6 UNL 1 1.173 -0.220 0.150 1.00 0.00 C +HETATM 7 O1 UNL 1 2.507 -0.464 0.294 1.00 0.00 O +HETATM 8 I1 UNL 1 -3.595 0.617 -0.205 1.00 0.00 I +HETATM 9 H1 UNL 1 0.807 -0.621 2.231 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.624 -0.198 2.065 1.00 0.00 H +HETATM 11 H3 UNL 1 -1.163 0.659 -2.145 1.00 0.00 H +HETATM 12 H4 UNL 1 1.253 0.235 -1.965 1.00 0.00 H +HETATM 13 H5 UNL 1 2.941 -0.343 -0.566 1.00 0.00 H +CONECT 1 2 2 6 9 +CONECT 2 3 10 +CONECT 3 4 4 8 +CONECT 4 5 11 +CONECT 5 6 6 12 +CONECT 6 7 +CONECT 7 13 +END diff --git a/structures_3d/VSMDINRNYYEDRN-UHFFFAOYSA-N.sdf b/structures_3d/VSMDINRNYYEDRN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1011636ccccb8e1abd8406db841a4b31dafce77f --- /dev/null +++ b/structures_3d/VSMDINRNYYEDRN-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 0.3683 -0.3408 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0031 -0.1008 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5534 0.2587 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7418 0.3792 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6307 0.1384 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1733 -0.2198 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5067 -0.4639 0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5953 0.6175 -0.2053 I 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8075 -0.6213 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6241 -0.1978 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1630 0.6588 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2534 0.2346 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9408 -0.3429 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 3 8 1 0 + 6 1 1 0 + 1 9 1 0 + 2 10 1 0 + 4 11 1 0 + 5 12 1 0 + 7 13 1 0 +M END diff --git a/structures_3d/VSMDINRNYYEDRN-UHFFFAOYSA-N.xyz b/structures_3d/VSMDINRNYYEDRN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a92f504680c5e0350139031eba97df077f299a21 --- /dev/null +++ b/structures_3d/VSMDINRNYYEDRN-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C 0.368298 -0.340833 1.277608 +C -1.003129 -0.100753 1.178689 +C -1.553432 0.258743 -0.052291 +C -0.741771 0.379221 -1.182354 +C 0.630712 0.138422 -1.080947 +C 1.173346 -0.219826 0.149919 +O 2.506655 -0.463850 0.294144 +I -3.595282 0.617458 -0.205325 +H 0.807467 -0.621311 2.230940 +H -1.624102 -0.197757 2.065122 +H -1.162966 0.658805 -2.144585 +H 1.253412 0.234565 -1.964736 +H 2.940791 -0.342884 -0.566185 diff --git a/structures_3d/VSRBKQFNFZQRBM-UHFFFAOYSA-O.pdb b/structures_3d/VSRBKQFNFZQRBM-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..33ff93ba6fd358e1d9ba3474c21d01780cabf497 --- /dev/null +++ b/structures_3d/VSRBKQFNFZQRBM-UHFFFAOYSA-O.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 3.497 0.556 0.531 1.00 0.00 C +HETATM 2 C2 UNL 1 2.953 -0.317 -0.590 1.00 0.00 C +HETATM 3 C3 UNL 1 1.606 -0.964 -0.262 1.00 0.00 C +HETATM 4 C4 UNL 1 0.469 0.049 -0.103 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.874 -0.658 0.113 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.032 0.304 0.399 1.00 0.00 C +HETATM 7 N1 UNL 1 -2.273 1.174 -0.785 1.00 0.00 N1+ +HETATM 8 C7 UNL 1 -3.323 -0.446 0.701 1.00 0.00 C +HETATM 9 H1 UNL 1 4.501 0.909 0.278 1.00 0.00 H +HETATM 10 H2 UNL 1 3.561 -0.004 1.470 1.00 0.00 H +HETATM 11 H3 UNL 1 2.868 1.436 0.695 1.00 0.00 H +HETATM 12 H4 UNL 1 2.869 0.278 -1.507 1.00 0.00 H +HETATM 13 H5 UNL 1 3.680 -1.113 -0.794 1.00 0.00 H +HETATM 14 H6 UNL 1 1.699 -1.563 0.652 1.00 0.00 H +HETATM 15 H7 UNL 1 1.355 -1.660 -1.072 1.00 0.00 H +HETATM 16 H8 UNL 1 0.669 0.706 0.750 1.00 0.00 H +HETATM 17 H9 UNL 1 0.423 0.679 -0.999 1.00 0.00 H +HETATM 18 H10 UNL 1 -1.106 -1.275 -0.765 1.00 0.00 H +HETATM 19 H11 UNL 1 -0.774 -1.347 0.962 1.00 0.00 H +HETATM 20 H12 UNL 1 -1.787 0.975 1.229 1.00 0.00 H +HETATM 21 H13 UNL 1 -3.087 1.787 -0.640 1.00 0.00 H +HETATM 22 H14 UNL 1 -1.472 1.788 -0.978 1.00 0.00 H +HETATM 23 H15 UNL 1 -2.453 0.623 -1.635 1.00 0.00 H +HETATM 24 H16 UNL 1 -4.145 0.251 0.899 1.00 0.00 H +HETATM 25 H17 UNL 1 -3.204 -1.079 1.586 1.00 0.00 H +HETATM 26 H18 UNL 1 -3.620 -1.088 -0.136 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 12 13 +CONECT 3 4 14 15 +CONECT 4 5 16 17 +CONECT 5 6 18 19 +CONECT 6 7 8 20 +CONECT 7 21 22 23 +CONECT 8 24 25 26 +END diff --git a/structures_3d/VSRBKQFNFZQRBM-UHFFFAOYSA-O.sdf b/structures_3d/VSRBKQFNFZQRBM-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..41ce0ab8a7e4a2c97f9a41aab6b14815c4effce2 --- /dev/null +++ b/structures_3d/VSRBKQFNFZQRBM-UHFFFAOYSA-O.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 25 0 0 0 0 0 0 0 0999 V2000 + 3.4965 0.5558 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9535 -0.3170 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6060 -0.9640 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4688 0.0493 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8741 -0.6584 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0322 0.3038 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2734 1.1740 -0.7852 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3233 -0.4460 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5013 0.9094 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5609 -0.0040 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8681 1.4361 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8692 0.2776 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6798 -1.1128 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6990 -1.5628 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3548 -1.6604 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6691 0.7063 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4234 0.6786 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1061 -1.2750 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7743 -1.3473 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7869 0.9752 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0869 1.7873 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4716 1.7883 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4531 0.6225 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1450 0.2509 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2039 -1.0792 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6196 -1.0881 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 8 26 1 0 +M CHG 1 7 1 +M END diff --git a/structures_3d/VSRBKQFNFZQRBM-UHFFFAOYSA-O.xyz b/structures_3d/VSRBKQFNFZQRBM-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b29b0f00830f9e785e463034e8e04ad6ad55c94f --- /dev/null +++ b/structures_3d/VSRBKQFNFZQRBM-UHFFFAOYSA-O.xyz @@ -0,0 +1,28 @@ +26 + +C 3.496514 0.555822 0.531231 +C 2.953495 -0.316987 -0.589624 +C 1.605998 -0.963989 -0.262183 +C 0.468798 0.049321 -0.103447 +C -0.874057 -0.658386 0.113325 +C -2.032215 0.303813 0.399478 +N -2.273434 1.174000 -0.785199 +C -3.323289 -0.445955 0.700669 +H 4.501295 0.909353 0.278260 +H 3.560861 -0.003995 1.469572 +H 2.868113 1.436079 0.694878 +H 2.869198 0.277568 -1.506710 +H 3.679785 -1.112771 -0.793886 +H 1.698996 -1.562830 0.652042 +H 1.354805 -1.660372 -1.071885 +H 0.669121 0.706303 0.750136 +H 0.423449 0.678552 -0.999189 +H -1.106111 -1.275018 -0.764726 +H -0.774285 -1.347314 0.962046 +H -1.786889 0.975169 1.229403 +H -3.086850 1.787252 -0.639823 +H -1.471639 1.788295 -0.977909 +H -2.453112 0.622517 -1.635092 +H -4.145002 0.250875 0.898682 +H -3.203928 -1.079214 1.586098 +H -3.619617 -1.088089 -0.136150 diff --git a/structures_3d/VSTHNGLPHBTRMB-UHFFFAOYSA-N.pdb b/structures_3d/VSTHNGLPHBTRMB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b1d413778b7548c5d04a44444f60068940e3b6a5 --- /dev/null +++ b/structures_3d/VSTHNGLPHBTRMB-UHFFFAOYSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 -3.036 0.404 4.139 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.625 0.532 4.426 1.00 0.00 N +HETATM 3 C2 UNL 1 -1.166 0.894 5.751 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.708 0.289 3.366 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.203 -0.053 2.124 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.337 -0.297 1.065 1.00 0.00 C +HETATM 7 C6 UNL 1 1.031 -0.199 1.243 1.00 0.00 C +HETATM 8 C7 UNL 1 1.548 0.144 2.484 1.00 0.00 C +HETATM 9 C8 UNL 1 0.659 0.378 3.511 1.00 0.00 C +HETATM 10 C9 UNL 1 1.923 -0.434 0.216 1.00 0.00 C +HETATM 11 C10 UNL 1 1.375 -0.776 -1.018 1.00 0.00 C +HETATM 12 C11 UNL 1 2.218 -1.021 -2.080 1.00 0.00 C +HETATM 13 C12 UNL 1 1.682 -1.362 -3.310 1.00 0.00 C +HETATM 14 C13 UNL 1 0.321 -1.469 -3.529 1.00 0.00 C +HETATM 15 C14 UNL 1 -0.506 -1.220 -2.455 1.00 0.00 C +HETATM 16 C15 UNL 1 0.005 -0.874 -1.201 1.00 0.00 C +HETATM 17 N2 UNL 1 -0.823 -0.632 -0.151 1.00 0.00 N +HETATM 18 N3 UNL 1 -0.218 -1.823 -4.810 1.00 0.00 N +HETATM 19 C16 UNL 1 -1.651 -1.936 -5.036 1.00 0.00 C +HETATM 20 C17 UNL 1 0.734 -2.069 -5.889 1.00 0.00 C +HETATM 21 CL1 UNL 1 -2.250 2.373 -0.871 1.00 0.00 CL +HETATM 22 H1 UNL 1 -3.377 1.339 3.618 1.00 0.00 H +HETATM 23 H2 UNL 1 -3.310 -0.522 3.619 1.00 0.00 H +HETATM 24 H3 UNL 1 -3.606 0.427 5.113 1.00 0.00 H +HETATM 25 H4 UNL 1 -1.045 2.006 5.748 1.00 0.00 H +HETATM 26 H5 UNL 1 -1.924 0.571 6.521 1.00 0.00 H +HETATM 27 H6 UNL 1 -0.208 0.433 6.038 1.00 0.00 H +HETATM 28 H7 UNL 1 -2.258 -0.149 1.905 1.00 0.00 H +HETATM 29 H8 UNL 1 2.632 0.219 2.618 1.00 0.00 H +HETATM 30 H9 UNL 1 1.079 0.644 4.470 1.00 0.00 H +HETATM 31 H10 UNL 1 2.991 -0.368 0.315 1.00 0.00 H +HETATM 32 H11 UNL 1 3.284 -0.939 -1.916 1.00 0.00 H +HETATM 33 H12 UNL 1 2.330 -1.560 -4.164 1.00 0.00 H +HETATM 34 H13 UNL 1 -1.566 -1.280 -2.533 1.00 0.00 H +HETATM 35 H14 UNL 1 -2.129 -0.990 -5.331 1.00 0.00 H +HETATM 36 H15 UNL 1 -1.762 -2.678 -5.880 1.00 0.00 H +HETATM 37 H16 UNL 1 -2.088 -2.417 -4.145 1.00 0.00 H +HETATM 38 H17 UNL 1 1.367 -2.920 -5.546 1.00 0.00 H +HETATM 39 H18 UNL 1 1.359 -1.171 -6.085 1.00 0.00 H +HETATM 40 H19 UNL 1 0.164 -2.387 -6.778 1.00 0.00 H +HETATM 41 H20 UNL 1 -1.199 3.010 -0.271 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 4 +CONECT 3 25 26 27 +CONECT 4 5 5 9 +CONECT 5 6 28 +CONECT 6 7 17 17 +CONECT 7 8 10 10 +CONECT 8 9 9 29 +CONECT 9 30 +CONECT 10 11 31 +CONECT 11 12 12 16 +CONECT 12 13 32 +CONECT 13 14 14 33 +CONECT 14 15 18 +CONECT 15 16 16 34 +CONECT 16 17 +CONECT 18 19 20 +CONECT 19 35 36 37 +CONECT 20 38 39 40 +CONECT 21 41 +END diff --git a/structures_3d/VSTHNGLPHBTRMB-UHFFFAOYSA-N.sdf b/structures_3d/VSTHNGLPHBTRMB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c2cb50750ec800f1147c1069fdd7c7c4df1a7c12 --- /dev/null +++ b/structures_3d/VSTHNGLPHBTRMB-UHFFFAOYSA-N.sdf @@ -0,0 +1,88 @@ + + RDKit 3D + + 41 42 0 0 0 0 0 0 0 0999 V2000 + -3.0361 0.4041 4.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6253 0.5315 4.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1663 0.8940 5.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7077 0.2895 3.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2031 -0.0527 2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3367 -0.2967 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0306 -0.1993 1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5479 0.1435 2.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6595 0.3780 3.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9229 -0.4338 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3748 -0.7759 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2184 -1.0212 -2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6822 -1.3616 -3.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3213 -1.4694 -3.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5059 -1.2202 -2.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0051 -0.8744 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8230 -0.6316 -0.1509 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2178 -1.8233 -4.8098 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6510 -1.9356 -5.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7336 -2.0691 -5.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2505 2.3732 -0.8707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3767 1.3390 3.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3099 -0.5217 3.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6060 0.4269 5.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0446 2.0058 5.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9241 0.5715 6.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2084 0.4333 6.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2584 -0.1492 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6318 0.2188 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0792 0.6437 4.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9912 -0.3683 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2841 -0.9387 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3303 -1.5603 -4.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5655 -1.2801 -2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1287 -0.9899 -5.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7619 -2.6775 -5.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0879 -2.4165 -4.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3668 -2.9198 -5.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3591 -1.1710 -6.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1643 -2.3870 -6.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1987 3.0102 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 7 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 14 18 1 0 + 18 19 1 0 + 18 20 1 0 + 9 4 1 0 + 17 6 2 0 + 16 11 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 3 25 1 0 + 3 26 1 0 + 3 27 1 0 + 5 28 1 0 + 8 29 1 0 + 9 30 1 0 + 10 31 1 0 + 12 32 1 0 + 13 33 1 0 + 15 34 1 0 + 19 35 1 0 + 19 36 1 0 + 19 37 1 0 + 20 38 1 0 + 20 39 1 0 + 20 40 1 0 + 21 41 1 0 +M END diff --git a/structures_3d/VSTHNGLPHBTRMB-UHFFFAOYSA-N.xyz b/structures_3d/VSTHNGLPHBTRMB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f8487f300af6b95bae71d9d09eb4729afc9faadb --- /dev/null +++ b/structures_3d/VSTHNGLPHBTRMB-UHFFFAOYSA-N.xyz @@ -0,0 +1,43 @@ +41 + +C -3.036056 0.404136 4.138899 +N -1.625265 0.531526 4.426041 +C -1.166252 0.894036 5.751248 +C -0.707715 0.289463 3.366292 +C -1.203104 -0.052693 2.124311 +C -0.336726 -0.296688 1.064522 +C 1.030637 -0.199350 1.242763 +C 1.547934 0.143520 2.484363 +C 0.659453 0.377951 3.510610 +C 1.922943 -0.433767 0.215999 +C 1.374846 -0.775907 -1.018432 +C 2.218365 -1.021186 -2.079922 +C 1.682210 -1.361616 -3.309524 +C 0.321251 -1.469419 -3.528846 +C -0.505944 -1.220228 -2.454671 +C 0.005055 -0.874405 -1.200783 +N -0.822991 -0.631563 -0.150862 +N -0.217773 -1.823327 -4.809806 +C -1.650953 -1.935569 -5.035835 +C 0.733608 -2.069131 -5.888803 +Cl -2.250478 2.373158 -0.870673 +H -3.376711 1.338988 3.618198 +H -3.309911 -0.521697 3.618973 +H -3.606039 0.426913 5.113420 +H -1.044599 2.005752 5.747574 +H -1.924144 0.571460 6.521267 +H -0.208354 0.433260 6.038491 +H -2.258383 -0.149191 1.904740 +H 2.631760 0.218787 2.618414 +H 1.079157 0.643688 4.470201 +H 2.991190 -0.368284 0.314732 +H 3.284116 -0.938680 -1.915537 +H 2.330349 -1.560291 -4.164325 +H -1.565547 -1.280100 -2.533096 +H -2.128707 -0.989901 -5.330917 +H -1.761876 -2.677540 -5.879615 +H -2.087871 -2.416529 -4.144813 +H 1.366827 -2.919775 -5.545976 +H 1.359116 -1.171000 -6.084693 +H 0.164269 -2.387032 -6.778392 +H -1.198686 3.010175 -0.271387 diff --git a/structures_3d/VTBOTOBFGSVRMA-UHFFFAOYSA-N.pdb b/structures_3d/VTBOTOBFGSVRMA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d38c85f7be382f0dc6cfef98141f4ea13367c6dc --- /dev/null +++ b/structures_3d/VTBOTOBFGSVRMA-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 2.321 -0.516 0.045 1.00 0.00 C +HETATM 2 C2 UNL 1 0.917 0.030 -0.216 1.00 0.00 C +HETATM 3 C3 UNL 1 0.016 -1.067 -0.804 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.426 -0.593 -0.996 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.010 -0.029 0.295 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.133 1.077 0.873 1.00 0.00 C +HETATM 7 C7 UNL 1 0.308 0.606 1.073 1.00 0.00 C +HETATM 8 O1 UNL 1 1.029 1.075 -1.187 1.00 0.00 O +HETATM 9 H1 UNL 1 2.307 -1.337 0.769 1.00 0.00 H +HETATM 10 H2 UNL 1 2.777 -0.879 -0.883 1.00 0.00 H +HETATM 11 H3 UNL 1 2.981 0.270 0.428 1.00 0.00 H +HETATM 12 H4 UNL 1 0.017 -1.945 -0.145 1.00 0.00 H +HETATM 13 H5 UNL 1 0.403 -1.391 -1.778 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.462 0.173 -1.780 1.00 0.00 H +HETATM 15 H7 UNL 1 -2.043 -1.430 -1.344 1.00 0.00 H +HETATM 16 H8 UNL 1 -3.017 0.359 0.106 1.00 0.00 H +HETATM 17 H9 UNL 1 -2.112 -0.836 1.032 1.00 0.00 H +HETATM 18 H10 UNL 1 -1.149 1.945 0.203 1.00 0.00 H +HETATM 19 H11 UNL 1 -1.546 1.409 1.832 1.00 0.00 H +HETATM 20 H12 UNL 1 0.329 -0.153 1.866 1.00 0.00 H +HETATM 21 H13 UNL 1 0.903 1.459 1.423 1.00 0.00 H +HETATM 22 H14 UNL 1 1.592 1.774 -0.811 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 7 8 +CONECT 3 4 12 13 +CONECT 4 5 14 15 +CONECT 5 6 16 17 +CONECT 6 7 18 19 +CONECT 7 20 21 +CONECT 8 22 +END diff --git a/structures_3d/VTBOTOBFGSVRMA-UHFFFAOYSA-N.sdf b/structures_3d/VTBOTOBFGSVRMA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..85a9affe2800d67e317dca2d685028991693fc92 --- /dev/null +++ b/structures_3d/VTBOTOBFGSVRMA-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 2.3214 -0.5163 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9166 0.0297 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0155 -1.0673 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4262 -0.5933 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0100 -0.0295 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1330 1.0766 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3083 0.6057 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0288 1.0751 -1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3075 -1.3374 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7769 -0.8792 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9815 0.2705 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0166 -1.9447 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4028 -1.3907 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4625 0.1734 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0431 -1.4298 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0169 0.3591 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1121 -0.8360 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1492 1.9449 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5458 1.4094 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3288 -0.1526 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9026 1.4586 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5915 1.7737 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 8 1 0 + 7 2 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 3 12 1 0 + 3 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 + 8 22 1 0 +M END diff --git a/structures_3d/VTBOTOBFGSVRMA-UHFFFAOYSA-N.xyz b/structures_3d/VTBOTOBFGSVRMA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7dcbd6952896b221bde9978b5680d0c96b2a1e88 --- /dev/null +++ b/structures_3d/VTBOTOBFGSVRMA-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C 2.321354 -0.516347 0.045368 +C 0.916608 0.029719 -0.216241 +C 0.015522 -1.067291 -0.804008 +C -1.426179 -0.593269 -0.996350 +C -2.009994 -0.029463 0.295016 +C -1.133000 1.076634 0.872771 +C 0.308285 0.605686 1.072804 +O 1.028773 1.075113 -1.186586 +H 2.307496 -1.337396 0.769458 +H 2.776872 -0.879192 -0.883057 +H 2.981498 0.270499 0.427796 +H 0.016642 -1.944683 -0.144802 +H 0.402808 -1.390730 -1.778226 +H -1.462456 0.173419 -1.779857 +H -2.043131 -1.429759 -1.343960 +H -3.016945 0.359136 0.105743 +H -2.112117 -0.835983 1.031551 +H -1.149182 1.944875 0.202783 +H -1.545827 1.409401 1.831932 +H 0.328782 -0.152644 1.865829 +H 0.902645 1.458567 1.423234 +H 1.591546 1.773708 -0.811199 diff --git a/structures_3d/VTJUKNSKBAOEHE-UHFFFAOYSA-N.pdb b/structures_3d/VTJUKNSKBAOEHE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..57b2bac99e94d2707a0b7ce723223e842fb82d48 --- /dev/null +++ b/structures_3d/VTJUKNSKBAOEHE-UHFFFAOYSA-N.pdb @@ -0,0 +1,205 @@ +HETATM 1 C1 UNL 1 -4.935 3.422 -3.332 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.470 3.889 -3.165 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.491 5.425 -3.036 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.729 3.497 -4.457 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.761 3.291 -1.938 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.405 3.566 -1.692 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.716 3.070 -0.561 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.430 2.324 0.385 1.00 0.00 C +HETATM 9 C9 UNL 1 -2.751 1.921 0.107 1.00 0.00 C +HETATM 10 C10 UNL 1 -3.405 2.445 -1.031 1.00 0.00 C +HETATM 11 C11 UNL 1 -3.467 0.829 0.888 1.00 0.00 C +HETATM 12 C12 UNL 1 -3.179 -0.560 0.354 1.00 0.00 C +HETATM 13 C13 UNL 1 -3.716 -0.928 -0.897 1.00 0.00 C +HETATM 14 C14 UNL 1 -3.367 -2.121 -1.549 1.00 0.00 C +HETATM 15 C15 UNL 1 -2.450 -2.953 -0.898 1.00 0.00 C +HETATM 16 C16 UNL 1 -1.904 -2.630 0.361 1.00 0.00 C +HETATM 17 C17 UNL 1 -2.320 -1.455 1.004 1.00 0.00 C +HETATM 18 O1 UNL 1 -1.830 -1.183 2.256 1.00 0.00 O +HETATM 19 C18 UNL 1 -2.792 -1.504 3.262 1.00 0.00 C +HETATM 20 C19 UNL 1 -2.132 -2.203 4.440 1.00 0.00 C +HETATM 21 O2 UNL 1 -1.474 -3.235 4.364 1.00 0.00 O +HETATM 22 O3 UNL 1 -2.441 -1.564 5.608 1.00 0.00 O +HETATM 23 C20 UNL 1 -1.876 -2.177 6.768 1.00 0.00 C +HETATM 24 C21 UNL 1 -0.820 -3.519 0.936 1.00 0.00 C +HETATM 25 C22 UNL 1 0.503 -3.390 0.200 1.00 0.00 C +HETATM 26 C23 UNL 1 0.758 -4.305 -0.843 1.00 0.00 C +HETATM 27 C24 UNL 1 1.845 -4.169 -1.716 1.00 0.00 C +HETATM 28 C25 UNL 1 2.656 -3.039 -1.538 1.00 0.00 C +HETATM 29 C26 UNL 1 2.440 -2.096 -0.505 1.00 0.00 C +HETATM 30 C27 UNL 1 1.410 -2.331 0.417 1.00 0.00 C +HETATM 31 O4 UNL 1 1.252 -1.454 1.448 1.00 0.00 O +HETATM 32 C28 UNL 1 1.516 -1.986 2.738 1.00 0.00 C +HETATM 33 C29 UNL 1 2.966 -2.106 3.209 1.00 0.00 C +HETATM 34 O5 UNL 1 3.961 -2.208 2.503 1.00 0.00 O +HETATM 35 O6 UNL 1 2.993 -2.140 4.579 1.00 0.00 O +HETATM 36 C30 UNL 1 4.295 -2.308 5.141 1.00 0.00 C +HETATM 37 C31 UNL 1 3.432 -0.950 -0.434 1.00 0.00 C +HETATM 38 C32 UNL 1 3.024 0.406 0.115 1.00 0.00 C +HETATM 39 C33 UNL 1 2.057 1.254 -0.457 1.00 0.00 C +HETATM 40 C34 UNL 1 1.750 2.486 0.148 1.00 0.00 C +HETATM 41 C35 UNL 1 2.471 2.881 1.295 1.00 0.00 C +HETATM 42 C36 UNL 1 3.470 2.086 1.874 1.00 0.00 C +HETATM 43 C37 UNL 1 3.722 0.851 1.263 1.00 0.00 C +HETATM 44 C38 UNL 1 4.231 2.573 3.115 1.00 0.00 C +HETATM 45 C39 UNL 1 5.378 1.636 3.551 1.00 0.00 C +HETATM 46 C40 UNL 1 4.856 3.957 2.841 1.00 0.00 C +HETATM 47 C41 UNL 1 3.251 2.678 4.299 1.00 0.00 C +HETATM 48 C42 UNL 1 0.741 3.471 -0.413 1.00 0.00 C +HETATM 49 O7 UNL 1 1.350 0.913 -1.583 1.00 0.00 O +HETATM 50 C43 UNL 1 2.149 0.871 -2.756 1.00 0.00 C +HETATM 51 C44 UNL 1 1.563 1.720 -3.872 1.00 0.00 C +HETATM 52 O8 UNL 1 0.848 1.305 -4.776 1.00 0.00 O +HETATM 53 O9 UNL 1 1.985 3.015 -3.750 1.00 0.00 O +HETATM 54 C45 UNL 1 1.515 3.903 -4.761 1.00 0.00 C +HETATM 55 C46 UNL 1 2.086 -5.209 -2.820 1.00 0.00 C +HETATM 56 C47 UNL 1 3.339 -4.926 -3.680 1.00 0.00 C +HETATM 57 C48 UNL 1 2.276 -6.600 -2.183 1.00 0.00 C +HETATM 58 C49 UNL 1 0.874 -5.246 -3.776 1.00 0.00 C +HETATM 59 C50 UNL 1 -3.923 -2.427 -2.950 1.00 0.00 C +HETATM 60 C51 UNL 1 -3.461 -3.789 -3.519 1.00 0.00 C +HETATM 61 C52 UNL 1 -5.466 -2.452 -2.907 1.00 0.00 C +HETATM 62 C53 UNL 1 -3.460 -1.333 -3.939 1.00 0.00 C +HETATM 63 O10 UNL 1 -0.789 1.944 1.528 1.00 0.00 O +HETATM 64 C54 UNL 1 -1.330 2.508 2.716 1.00 0.00 C +HETATM 65 C55 UNL 1 -0.605 3.733 3.270 1.00 0.00 C +HETATM 66 O11 UNL 1 -0.024 4.590 2.620 1.00 0.00 O +HETATM 67 O12 UNL 1 -0.756 3.769 4.631 1.00 0.00 O +HETATM 68 C56 UNL 1 -0.120 4.868 5.283 1.00 0.00 C +HETATM 69 H1 UNL 1 -5.550 3.704 -2.468 1.00 0.00 H +HETATM 70 H2 UNL 1 -5.001 2.335 -3.452 1.00 0.00 H +HETATM 71 H3 UNL 1 -5.399 3.876 -4.217 1.00 0.00 H +HETATM 72 H4 UNL 1 -4.058 5.739 -2.149 1.00 0.00 H +HETATM 73 H5 UNL 1 -2.484 5.853 -2.949 1.00 0.00 H +HETATM 74 H6 UNL 1 -3.963 5.889 -3.910 1.00 0.00 H +HETATM 75 H7 UNL 1 -3.245 3.881 -5.346 1.00 0.00 H +HETATM 76 H8 UNL 1 -2.656 2.407 -4.562 1.00 0.00 H +HETATM 77 H9 UNL 1 -1.712 3.900 -4.487 1.00 0.00 H +HETATM 78 H10 UNL 1 -0.854 4.195 -2.389 1.00 0.00 H +HETATM 79 H11 UNL 1 -4.435 2.144 -1.203 1.00 0.00 H +HETATM 80 H12 UNL 1 -4.551 1.002 0.846 1.00 0.00 H +HETATM 81 H13 UNL 1 -3.236 0.900 1.950 1.00 0.00 H +HETATM 82 H14 UNL 1 -4.387 -0.232 -1.395 1.00 0.00 H +HETATM 83 H15 UNL 1 -2.107 -3.868 -1.372 1.00 0.00 H +HETATM 84 H16 UNL 1 -3.251 -0.572 3.608 1.00 0.00 H +HETATM 85 H17 UNL 1 -3.592 -2.167 2.906 1.00 0.00 H +HETATM 86 H18 UNL 1 -2.239 -1.638 7.648 1.00 0.00 H +HETATM 87 H19 UNL 1 -2.190 -3.224 6.850 1.00 0.00 H +HETATM 88 H20 UNL 1 -0.784 -2.101 6.742 1.00 0.00 H +HETATM 89 H21 UNL 1 -1.169 -4.560 0.888 1.00 0.00 H +HETATM 90 H22 UNL 1 -0.695 -3.344 2.001 1.00 0.00 H +HETATM 91 H23 UNL 1 0.061 -5.130 -0.985 1.00 0.00 H +HETATM 92 H24 UNL 1 3.500 -2.867 -2.202 1.00 0.00 H +HETATM 93 H25 UNL 1 1.078 -2.978 2.882 1.00 0.00 H +HETATM 94 H26 UNL 1 1.014 -1.305 3.436 1.00 0.00 H +HETATM 95 H27 UNL 1 5.023 -1.628 4.686 1.00 0.00 H +HETATM 96 H28 UNL 1 4.614 -3.349 5.032 1.00 0.00 H +HETATM 97 H29 UNL 1 4.239 -2.073 6.208 1.00 0.00 H +HETATM 98 H30 UNL 1 4.297 -1.332 0.123 1.00 0.00 H +HETATM 99 H31 UNL 1 3.835 -0.755 -1.439 1.00 0.00 H +HETATM 100 H32 UNL 1 2.239 3.848 1.739 1.00 0.00 H +HETATM 101 H33 UNL 1 4.482 0.190 1.674 1.00 0.00 H +HETATM 102 H34 UNL 1 5.905 2.031 4.429 1.00 0.00 H +HETATM 103 H35 UNL 1 6.122 1.513 2.756 1.00 0.00 H +HETATM 104 H36 UNL 1 5.005 0.641 3.825 1.00 0.00 H +HETATM 105 H37 UNL 1 5.499 4.276 3.672 1.00 0.00 H +HETATM 106 H38 UNL 1 4.098 4.737 2.710 1.00 0.00 H +HETATM 107 H39 UNL 1 5.470 3.942 1.930 1.00 0.00 H +HETATM 108 H40 UNL 1 2.446 3.393 4.104 1.00 0.00 H +HETATM 109 H41 UNL 1 2.778 1.710 4.513 1.00 0.00 H +HETATM 110 H42 UNL 1 3.761 3.010 5.211 1.00 0.00 H +HETATM 111 H43 UNL 1 1.138 3.774 -1.390 1.00 0.00 H +HETATM 112 H44 UNL 1 0.745 4.397 0.179 1.00 0.00 H +HETATM 113 H45 UNL 1 3.187 1.191 -2.603 1.00 0.00 H +HETATM 114 H46 UNL 1 2.181 -0.161 -3.120 1.00 0.00 H +HETATM 115 H47 UNL 1 0.476 3.701 -5.033 1.00 0.00 H +HETATM 116 H48 UNL 1 2.163 3.828 -5.638 1.00 0.00 H +HETATM 117 H49 UNL 1 1.569 4.923 -4.369 1.00 0.00 H +HETATM 118 H50 UNL 1 3.477 -5.700 -4.444 1.00 0.00 H +HETATM 119 H51 UNL 1 3.260 -3.968 -4.207 1.00 0.00 H +HETATM 120 H52 UNL 1 4.251 -4.909 -3.071 1.00 0.00 H +HETATM 121 H53 UNL 1 2.499 -7.358 -2.944 1.00 0.00 H +HETATM 122 H54 UNL 1 1.382 -6.942 -1.651 1.00 0.00 H +HETATM 123 H55 UNL 1 3.106 -6.596 -1.466 1.00 0.00 H +HETATM 124 H56 UNL 1 -0.047 -5.549 -3.267 1.00 0.00 H +HETATM 125 H57 UNL 1 0.691 -4.261 -4.224 1.00 0.00 H +HETATM 126 H58 UNL 1 1.035 -5.960 -4.593 1.00 0.00 H +HETATM 127 H59 UNL 1 -2.371 -3.829 -3.641 1.00 0.00 H +HETATM 128 H60 UNL 1 -3.898 -3.973 -4.508 1.00 0.00 H +HETATM 129 H61 UNL 1 -3.764 -4.621 -2.871 1.00 0.00 H +HETATM 130 H62 UNL 1 -5.886 -2.707 -3.888 1.00 0.00 H +HETATM 131 H63 UNL 1 -5.888 -1.482 -2.623 1.00 0.00 H +HETATM 132 H64 UNL 1 -5.827 -3.194 -2.184 1.00 0.00 H +HETATM 133 H65 UNL 1 -2.366 -1.272 -3.975 1.00 0.00 H +HETATM 134 H66 UNL 1 -3.832 -0.340 -3.664 1.00 0.00 H +HETATM 135 H67 UNL 1 -3.820 -1.541 -4.954 1.00 0.00 H +HETATM 136 H68 UNL 1 -2.384 2.791 2.623 1.00 0.00 H +HETATM 137 H69 UNL 1 -1.262 1.718 3.472 1.00 0.00 H +HETATM 138 H70 UNL 1 0.821 5.156 4.803 1.00 0.00 H +HETATM 139 H71 UNL 1 0.105 4.570 6.312 1.00 0.00 H +HETATM 140 H72 UNL 1 -0.810 5.719 5.309 1.00 0.00 H +CONECT 1 2 69 70 71 +CONECT 2 3 4 5 +CONECT 3 72 73 74 +CONECT 4 75 76 77 +CONECT 5 6 6 10 +CONECT 6 7 78 +CONECT 7 8 8 48 +CONECT 8 9 63 +CONECT 9 10 10 11 +CONECT 10 79 +CONECT 11 12 80 81 +CONECT 12 13 13 17 +CONECT 13 14 82 +CONECT 14 15 15 59 +CONECT 15 16 83 +CONECT 16 17 17 24 +CONECT 17 18 +CONECT 18 19 +CONECT 19 20 84 85 +CONECT 20 21 21 22 +CONECT 22 23 +CONECT 23 86 87 88 +CONECT 24 25 89 90 +CONECT 25 26 26 30 +CONECT 26 27 91 +CONECT 27 28 28 55 +CONECT 28 29 92 +CONECT 29 30 30 37 +CONECT 30 31 +CONECT 31 32 +CONECT 32 33 93 94 +CONECT 33 34 34 35 +CONECT 35 36 +CONECT 36 95 96 97 +CONECT 37 38 98 99 +CONECT 38 39 39 43 +CONECT 39 40 49 +CONECT 40 41 41 48 +CONECT 41 42 100 +CONECT 42 43 43 44 +CONECT 43 101 +CONECT 44 45 46 47 +CONECT 45 102 103 104 +CONECT 46 105 106 107 +CONECT 47 108 109 110 +CONECT 48 111 112 +CONECT 49 50 +CONECT 50 51 113 114 +CONECT 51 52 52 53 +CONECT 53 54 +CONECT 54 115 116 117 +CONECT 55 56 57 58 +CONECT 56 118 119 120 +CONECT 57 121 122 123 +CONECT 58 124 125 126 +CONECT 59 60 61 62 +CONECT 60 127 128 129 +CONECT 61 130 131 132 +CONECT 62 133 134 135 +CONECT 63 64 +CONECT 64 65 136 137 +CONECT 65 66 66 67 +CONECT 67 68 +CONECT 68 138 139 140 +END diff --git a/structures_3d/VTJUKNSKBAOEHE-UHFFFAOYSA-N.sdf b/structures_3d/VTJUKNSKBAOEHE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9bc6fb1f5bf15029b3fcf33a1cf9cb4ed2855707 --- /dev/null +++ b/structures_3d/VTJUKNSKBAOEHE-UHFFFAOYSA-N.sdf @@ -0,0 +1,289 @@ + + RDKit 3D + +140144 0 0 0 0 0 0 0 0999 V2000 + -4.9353 3.4222 -3.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4704 3.8892 -3.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4909 5.4252 -3.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7290 3.4965 -4.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7613 3.2910 -1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4049 3.5662 -1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7163 3.0696 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4300 2.3236 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7509 1.9207 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4054 2.4448 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4670 0.8290 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1791 -0.5595 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7164 -0.9281 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3672 -2.1212 -1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4497 -2.9534 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9042 -2.6302 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3202 -1.4554 1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8303 -1.1833 2.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7916 -1.5038 3.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1322 -2.2029 4.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4737 -3.2346 4.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4407 -1.5639 5.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8756 -2.1767 6.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8199 -3.5187 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5035 -3.3896 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7575 -4.3051 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8453 -4.1693 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6563 -3.0394 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4403 -2.0964 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4096 -2.3314 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2518 -1.4537 1.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5159 -1.9857 2.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9655 -2.1060 3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9605 -2.2080 2.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9934 -2.1399 4.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2949 -2.3076 5.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4320 -0.9497 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0245 0.4059 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0566 1.2537 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7502 2.4862 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4705 2.8808 1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4697 2.0856 1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7217 0.8513 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2311 2.5725 3.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3777 1.6358 3.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8565 3.9565 2.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2507 2.6775 4.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7410 3.4714 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3498 0.9132 -1.5829 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1488 0.8713 -2.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5627 1.7204 -3.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8479 1.3047 -4.7757 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9852 3.0147 -3.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5151 3.9028 -4.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0860 -5.2086 -2.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3386 -4.9257 -3.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2764 -6.6004 -2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8738 -5.2457 -3.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9228 -2.4273 -2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4611 -3.7890 -3.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4662 -2.4521 -2.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4597 -1.3333 -3.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7889 1.9443 1.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3300 2.5078 2.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6054 3.7330 3.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0240 4.5900 2.6197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 3.7691 4.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1204 4.8684 5.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5496 3.7038 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0011 2.3351 -3.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3989 3.8759 -4.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0577 5.7391 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4840 5.8532 -2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9632 5.8885 -3.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2448 3.8811 -5.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6557 2.4066 -4.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7120 3.9002 -4.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8539 4.1951 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4347 2.1440 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5514 1.0021 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2355 0.9005 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3873 -0.2324 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1069 -3.8684 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2513 -0.5717 3.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5918 -2.1671 2.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2389 -1.6379 7.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1903 -3.2237 6.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7836 -2.1014 6.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1694 -4.5598 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6955 -3.3443 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0608 -5.1299 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5005 -2.8668 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0781 -2.9776 2.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0136 -1.3049 3.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0229 -1.6281 4.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6137 -3.3492 5.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2386 -2.0734 6.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2970 -1.3316 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8348 -0.7551 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2387 3.8476 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4816 0.1896 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9048 2.0308 4.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1223 1.5131 2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0051 0.6413 3.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4988 4.2765 3.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0976 4.7368 2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4697 3.9419 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4459 3.3934 4.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7781 1.7102 4.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7606 3.0104 5.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1379 3.7737 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7448 4.3970 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1873 1.1906 -2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1810 -0.1606 -3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4759 3.7014 -5.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1628 3.8279 -5.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5691 4.9232 -4.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4771 -5.6998 -4.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2602 -3.9677 -4.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2509 -4.9086 -3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4990 -7.3577 -2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3820 -6.9418 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1062 -6.5961 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0474 -5.5486 -3.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6909 -4.2614 -4.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0351 -5.9597 -4.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3712 -3.8288 -3.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8980 -3.9726 -4.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7642 -4.6210 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8858 -2.7071 -3.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8880 -1.4822 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8274 -3.1945 -2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3662 -1.2725 -3.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8321 -0.3395 -3.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8200 -1.5406 -4.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3838 2.7914 2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2619 1.7175 3.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8207 5.1564 4.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1055 4.5703 6.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8101 5.7188 5.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 16 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 33 35 1 0 + 35 36 1 0 + 29 37 1 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 2 0 + 42 44 1 0 + 44 45 1 0 + 44 46 1 0 + 44 47 1 0 + 40 48 1 0 + 39 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 2 0 + 51 53 1 0 + 53 54 1 0 + 27 55 1 0 + 55 56 1 0 + 55 57 1 0 + 55 58 1 0 + 14 59 1 0 + 59 60 1 0 + 59 61 1 0 + 59 62 1 0 + 8 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 2 0 + 65 67 1 0 + 67 68 1 0 + 10 5 1 0 + 48 7 1 0 + 17 12 1 0 + 30 25 1 0 + 43 38 1 0 + 1 69 1 0 + 1 70 1 0 + 1 71 1 0 + 3 72 1 0 + 3 73 1 0 + 3 74 1 0 + 4 75 1 0 + 4 76 1 0 + 4 77 1 0 + 6 78 1 0 + 10 79 1 0 + 11 80 1 0 + 11 81 1 0 + 13 82 1 0 + 15 83 1 0 + 19 84 1 0 + 19 85 1 0 + 23 86 1 0 + 23 87 1 0 + 23 88 1 0 + 24 89 1 0 + 24 90 1 0 + 26 91 1 0 + 28 92 1 0 + 32 93 1 0 + 32 94 1 0 + 36 95 1 0 + 36 96 1 0 + 36 97 1 0 + 37 98 1 0 + 37 99 1 0 + 41100 1 0 + 43101 1 0 + 45102 1 0 + 45103 1 0 + 45104 1 0 + 46105 1 0 + 46106 1 0 + 46107 1 0 + 47108 1 0 + 47109 1 0 + 47110 1 0 + 48111 1 0 + 48112 1 0 + 50113 1 0 + 50114 1 0 + 54115 1 0 + 54116 1 0 + 54117 1 0 + 56118 1 0 + 56119 1 0 + 56120 1 0 + 57121 1 0 + 57122 1 0 + 57123 1 0 + 58124 1 0 + 58125 1 0 + 58126 1 0 + 60127 1 0 + 60128 1 0 + 60129 1 0 + 61130 1 0 + 61131 1 0 + 61132 1 0 + 62133 1 0 + 62134 1 0 + 62135 1 0 + 64136 1 0 + 64137 1 0 + 68138 1 0 + 68139 1 0 + 68140 1 0 +M END diff --git a/structures_3d/VTJUKNSKBAOEHE-UHFFFAOYSA-N.xyz b/structures_3d/VTJUKNSKBAOEHE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8088ce598951cf224a5164113c831531e57364c1 --- /dev/null +++ b/structures_3d/VTJUKNSKBAOEHE-UHFFFAOYSA-N.xyz @@ -0,0 +1,142 @@ +140 + +C -4.935331 3.422156 -3.331563 +C -3.470437 3.889214 -3.164950 +C -3.490857 5.425162 -3.036131 +C -2.729010 3.496523 -4.456615 +C -2.761314 3.290986 -1.938442 +C -1.404915 3.566207 -1.691764 +C -0.716333 3.069641 -0.561454 +C -1.430044 2.323596 0.385105 +C -2.750948 1.920745 0.106924 +C -3.405360 2.444790 -1.030585 +C -3.467003 0.828952 0.887925 +C -3.179125 -0.559504 0.353963 +C -3.716446 -0.928057 -0.896946 +C -3.367203 -2.121190 -1.548800 +C -2.449722 -2.953370 -0.898449 +C -1.904174 -2.630166 0.360807 +C -2.320170 -1.455359 1.003683 +O -1.830301 -1.183278 2.256329 +C -2.791597 -1.503799 3.262229 +C -2.132227 -2.202934 4.439971 +O -1.473713 -3.234637 4.363939 +O -2.440724 -1.563930 5.607610 +C -1.875631 -2.176740 6.767807 +C -0.819935 -3.518721 0.935516 +C 0.503494 -3.389562 0.200381 +C 0.757542 -4.305077 -0.842789 +C 1.845301 -4.169264 -1.715854 +C 2.656347 -3.039382 -1.537636 +C 2.440285 -2.096396 -0.505499 +C 1.409586 -2.331402 0.416858 +O 1.251797 -1.453679 1.448411 +C 1.515946 -1.985725 2.738235 +C 2.965514 -2.106045 3.209036 +O 3.960512 -2.208021 2.502752 +O 2.993385 -2.139918 4.579201 +C 4.294889 -2.307627 5.140624 +C 3.431967 -0.949675 -0.434214 +C 3.024484 0.405868 0.114652 +C 2.056598 1.253713 -0.457475 +C 1.750164 2.486224 0.148458 +C 2.470535 2.880775 1.295299 +C 3.469727 2.085592 1.873551 +C 3.721706 0.851303 1.263196 +C 4.231070 2.572505 3.114517 +C 5.377708 1.635808 3.550634 +C 4.856493 3.956545 2.841168 +C 3.250725 2.677549 4.299498 +C 0.741015 3.471443 -0.412577 +O 1.349784 0.913249 -1.582929 +C 2.148780 0.871275 -2.755657 +C 1.562691 1.720409 -3.871868 +O 0.847862 1.304681 -4.775725 +O 1.985181 3.014748 -3.749580 +C 1.515111 3.902809 -4.760502 +C 2.085981 -5.208573 -2.820434 +C 3.338604 -4.925742 -3.680199 +C 2.276417 -6.600415 -2.182720 +C 0.873806 -5.245678 -3.775739 +C -3.922814 -2.427305 -2.950466 +C -3.461104 -3.789049 -3.518990 +C -5.466192 -2.452117 -2.906870 +C -3.459717 -1.333280 -3.938814 +O -0.788937 1.944317 1.528417 +C -1.329994 2.507757 2.715797 +C -0.605385 3.732982 3.270481 +O -0.023960 4.589985 2.619718 +O -0.755805 3.769101 4.631296 +C -0.120358 4.868399 5.282848 +H -5.549582 3.703808 -2.467708 +H -5.001115 2.335117 -3.451917 +H -5.398941 3.875913 -4.216684 +H -4.057710 5.739081 -2.148790 +H -2.484015 5.853190 -2.949317 +H -3.963168 5.888524 -3.909921 +H -3.244801 3.881072 -5.345630 +H -2.655722 2.406562 -4.562294 +H -1.711993 3.900156 -4.487013 +H -0.853894 4.195065 -2.389291 +H -4.434671 2.144028 -1.203038 +H -4.551437 1.002123 0.845581 +H -3.235538 0.900495 1.950408 +H -4.387281 -0.232416 -1.394790 +H -2.106902 -3.868386 -1.372280 +H -3.251262 -0.571698 3.607836 +H -3.591833 -2.167131 2.905624 +H -2.238937 -1.637937 7.647625 +H -2.190267 -3.223687 6.850279 +H -0.783555 -2.101372 6.741577 +H -1.169366 -4.559763 0.887544 +H -0.695469 -3.344306 2.001022 +H 0.060830 -5.129928 -0.984603 +H 3.500488 -2.866755 -2.201973 +H 1.078065 -2.977568 2.881844 +H 1.013632 -1.304898 3.435798 +H 5.022852 -1.628118 4.686056 +H 4.613679 -3.349193 5.031654 +H 4.238554 -2.073396 6.208344 +H 4.296977 -1.331575 0.122631 +H 3.834781 -0.755106 -1.438636 +H 2.238682 3.847601 1.738857 +H 4.481638 0.189595 1.674406 +H 5.904788 2.030840 4.429206 +H 6.122258 1.513075 2.755868 +H 5.005092 0.641259 3.825255 +H 5.498830 4.276453 3.671692 +H 4.097623 4.736828 2.710086 +H 5.469727 3.941884 1.930313 +H 2.445861 3.393391 4.104313 +H 2.778053 1.710242 4.512575 +H 3.760634 3.010408 5.211284 +H 1.137909 3.773727 -1.389776 +H 0.744810 4.396988 0.179136 +H 3.187259 1.190630 -2.603397 +H 2.181026 -0.160649 -3.120070 +H 0.475881 3.701359 -5.033024 +H 2.162801 3.827854 -5.637858 +H 1.569141 4.923164 -4.369146 +H 3.477067 -5.699755 -4.443825 +H 3.260173 -3.967750 -4.207030 +H 4.250861 -4.908626 -3.071325 +H 2.498953 -7.357696 -2.944126 +H 1.382042 -6.941764 -1.650966 +H 3.106171 -6.596099 -1.465645 +H -0.047384 -5.548624 -3.267184 +H 0.690945 -4.261432 -4.223931 +H 1.035097 -5.959738 -4.593116 +H -2.371182 -3.828811 -3.640678 +H -3.898041 -3.972568 -4.507597 +H -3.764158 -4.621003 -2.871028 +H -5.885780 -2.707111 -3.887824 +H -5.888013 -1.482202 -2.622675 +H -5.827398 -3.194497 -2.184408 +H -2.366199 -1.272491 -3.974814 +H -3.832133 -0.339542 -3.664024 +H -3.820021 -1.540646 -4.953510 +H -2.383805 2.791363 2.623384 +H -1.261881 1.717520 3.471580 +H 0.820737 5.156448 4.803327 +H 0.105462 4.570263 6.312147 +H -0.810149 5.718822 5.309012 diff --git a/structures_3d/VUPNTGHWYDSRNR-UHFFFAOYSA-N.pdb b/structures_3d/VUPNTGHWYDSRNR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..40980c8158dfcfb04d3a10a96afc6814b99af956 --- /dev/null +++ b/structures_3d/VUPNTGHWYDSRNR-UHFFFAOYSA-N.pdb @@ -0,0 +1,77 @@ +HETATM 1 C1 UNL 1 -0.209 -0.170 -1.030 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.063 0.807 -0.207 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.398 1.165 -0.888 1.00 0.00 C +HETATM 4 N1 UNL 1 -3.611 0.395 -0.383 1.00 0.00 N1+ +HETATM 5 C4 UNL 1 -4.854 0.789 -1.269 1.00 0.00 C +HETATM 6 C5 UNL 1 -6.118 0.051 -0.758 1.00 0.00 C +HETATM 7 N2 UNL 1 -5.844 -0.841 0.396 1.00 0.00 N +HETATM 8 C6 UNL 1 -5.284 -0.006 1.489 1.00 0.00 C +HETATM 9 C7 UNL 1 -3.996 0.760 1.084 1.00 0.00 C +HETATM 10 C8 UNL 1 -4.805 -1.814 -0.021 1.00 0.00 C +HETATM 11 C9 UNL 1 -3.479 -1.146 -0.475 1.00 0.00 C +HETATM 12 C10 UNL 1 1.134 -0.546 -0.372 1.00 0.00 C +HETATM 13 C11 UNL 1 2.165 0.590 -0.398 1.00 0.00 C +HETATM 14 N3 UNL 1 3.551 0.182 0.088 1.00 0.00 N1+ +HETATM 15 C12 UNL 1 4.479 1.452 0.087 1.00 0.00 C +HETATM 16 C13 UNL 1 5.900 1.065 0.570 1.00 0.00 C +HETATM 17 N4 UNL 1 6.029 -0.373 0.905 1.00 0.00 N +HETATM 18 C14 UNL 1 5.032 -0.685 1.959 1.00 0.00 C +HETATM 19 C15 UNL 1 3.569 -0.382 1.536 1.00 0.00 C +HETATM 20 C16 UNL 1 5.678 -1.153 -0.309 1.00 0.00 C +HETATM 21 C17 UNL 1 4.245 -0.868 -0.834 1.00 0.00 C +HETATM 22 H1 UNL 1 -0.772 -1.096 -1.188 1.00 0.00 H +HETATM 23 H2 UNL 1 -0.019 0.252 -2.024 1.00 0.00 H +HETATM 24 H3 UNL 1 -0.493 1.739 -0.101 1.00 0.00 H +HETATM 25 H4 UNL 1 -1.206 0.418 0.805 1.00 0.00 H +HETATM 26 H5 UNL 1 -2.622 2.224 -0.712 1.00 0.00 H +HETATM 27 H6 UNL 1 -2.340 1.007 -1.971 1.00 0.00 H +HETATM 28 H7 UNL 1 -4.612 0.503 -2.298 1.00 0.00 H +HETATM 29 H8 UNL 1 -4.966 1.876 -1.194 1.00 0.00 H +HETATM 30 H9 UNL 1 -6.557 -0.531 -1.578 1.00 0.00 H +HETATM 31 H10 UNL 1 -6.885 0.786 -0.483 1.00 0.00 H +HETATM 32 H11 UNL 1 -6.041 0.710 1.831 1.00 0.00 H +HETATM 33 H12 UNL 1 -5.072 -0.640 2.360 1.00 0.00 H +HETATM 34 H13 UNL 1 -3.158 0.475 1.726 1.00 0.00 H +HETATM 35 H14 UNL 1 -4.145 1.844 1.116 1.00 0.00 H +HETATM 36 H15 UNL 1 -4.599 -2.507 0.805 1.00 0.00 H +HETATM 37 H16 UNL 1 -5.193 -2.442 -0.833 1.00 0.00 H +HETATM 38 H17 UNL 1 -3.241 -1.388 -1.515 1.00 0.00 H +HETATM 39 H18 UNL 1 -2.657 -1.442 0.185 1.00 0.00 H +HETATM 40 H19 UNL 1 1.523 -1.412 -0.915 1.00 0.00 H +HETATM 41 H20 UNL 1 0.945 -0.871 0.657 1.00 0.00 H +HETATM 42 H21 UNL 1 1.837 1.414 0.246 1.00 0.00 H +HETATM 43 H22 UNL 1 2.289 0.973 -1.417 1.00 0.00 H +HETATM 44 H23 UNL 1 4.015 2.184 0.756 1.00 0.00 H +HETATM 45 H24 UNL 1 4.494 1.833 -0.940 1.00 0.00 H +HETATM 46 H25 UNL 1 6.167 1.673 1.443 1.00 0.00 H +HETATM 47 H26 UNL 1 6.634 1.332 -0.202 1.00 0.00 H +HETATM 48 H27 UNL 1 5.271 -0.122 2.870 1.00 0.00 H +HETATM 49 H28 UNL 1 5.117 -1.741 2.242 1.00 0.00 H +HETATM 50 H29 UNL 1 2.972 -1.299 1.537 1.00 0.00 H +HETATM 51 H30 UNL 1 3.107 0.373 2.180 1.00 0.00 H +HETATM 52 H31 UNL 1 6.405 -0.945 -1.104 1.00 0.00 H +HETATM 53 H32 UNL 1 5.782 -2.225 -0.097 1.00 0.00 H +HETATM 54 H33 UNL 1 4.259 -0.448 -1.845 1.00 0.00 H +HETATM 55 H34 UNL 1 3.641 -1.779 -0.807 1.00 0.00 H +CONECT 1 2 12 22 23 +CONECT 2 3 24 25 +CONECT 3 4 26 27 +CONECT 4 5 9 11 +CONECT 5 6 28 29 +CONECT 6 7 30 31 +CONECT 7 8 10 +CONECT 8 9 32 33 +CONECT 9 34 35 +CONECT 10 11 36 37 +CONECT 11 38 39 +CONECT 12 13 40 41 +CONECT 13 14 42 43 +CONECT 14 15 19 21 +CONECT 15 16 44 45 +CONECT 16 17 46 47 +CONECT 17 18 20 +CONECT 18 19 48 49 +CONECT 19 50 51 +CONECT 20 21 52 53 +CONECT 21 54 55 +END diff --git a/structures_3d/VUPNTGHWYDSRNR-UHFFFAOYSA-N.sdf b/structures_3d/VUPNTGHWYDSRNR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b61f91420a01c8720c0a5c17b0054f4d5fa352bd --- /dev/null +++ b/structures_3d/VUPNTGHWYDSRNR-UHFFFAOYSA-N.sdf @@ -0,0 +1,119 @@ + + RDKit 3D + + 55 58 0 0 0 0 0 0 0 0999 V2000 + -0.2087 -0.1702 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0628 0.8075 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3979 1.1651 -0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6109 0.3946 -0.3828 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8545 0.7894 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1176 0.0507 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8442 -0.8406 0.3961 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2843 -0.0063 1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9958 0.7595 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8050 -1.8143 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4786 -1.1464 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1336 -0.5455 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1648 0.5899 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5511 0.1818 0.0876 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4794 1.4517 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9000 1.0653 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0295 -0.3730 0.9048 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0320 -0.6847 1.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5687 -0.3821 1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6784 -1.1529 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2447 -0.8679 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7722 -1.0958 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0185 0.2515 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4927 1.7386 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2061 0.4182 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6217 2.2241 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3400 1.0074 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6123 0.5028 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9660 1.8763 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5569 -0.5314 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8848 0.7855 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0414 0.7104 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0723 -0.6396 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1582 0.4748 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1450 1.8440 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5994 -2.5067 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1930 -2.4422 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2406 -1.3884 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6573 -1.4415 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5229 -1.4123 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9447 -0.8709 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8369 1.4137 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2889 0.9730 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0149 2.1839 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4939 1.8329 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1667 1.6732 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6335 1.3324 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2710 -0.1220 2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1173 -1.7414 2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9721 -1.2991 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1075 0.3734 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4054 -0.9449 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7817 -2.2246 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2585 -0.4482 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6406 -1.7788 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 7 10 1 0 + 10 11 1 0 + 1 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 17 20 1 0 + 20 21 1 0 + 9 4 1 0 + 19 14 1 0 + 11 4 1 0 + 21 14 1 0 + 1 22 1 0 + 1 23 1 0 + 2 24 1 0 + 2 25 1 0 + 3 26 1 0 + 3 27 1 0 + 5 28 1 0 + 5 29 1 0 + 6 30 1 0 + 6 31 1 0 + 8 32 1 0 + 8 33 1 0 + 9 34 1 0 + 9 35 1 0 + 10 36 1 0 + 10 37 1 0 + 11 38 1 0 + 11 39 1 0 + 12 40 1 0 + 12 41 1 0 + 13 42 1 0 + 13 43 1 0 + 15 44 1 0 + 15 45 1 0 + 16 46 1 0 + 16 47 1 0 + 18 48 1 0 + 18 49 1 0 + 19 50 1 0 + 19 51 1 0 + 20 52 1 0 + 20 53 1 0 + 21 54 1 0 + 21 55 1 0 +M CHG 2 4 1 14 1 +M END diff --git a/structures_3d/VUPNTGHWYDSRNR-UHFFFAOYSA-N.xyz b/structures_3d/VUPNTGHWYDSRNR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6bbad70e1afd6979dcf3366dd7a3d47fb35e018e --- /dev/null +++ b/structures_3d/VUPNTGHWYDSRNR-UHFFFAOYSA-N.xyz @@ -0,0 +1,57 @@ +55 + +C -0.208675 -0.170197 -1.029877 +C -1.062803 0.807500 -0.207106 +C -2.397876 1.165128 -0.887769 +N -3.610909 0.394642 -0.382760 +C -4.854493 0.789357 -1.269099 +C -6.117592 0.050700 -0.757707 +N -5.844203 -0.840609 0.396098 +C -5.284256 -0.006333 1.488788 +C -3.995757 0.759545 1.083662 +C -4.805046 -1.814255 -0.021217 +C -3.478553 -1.146427 -0.474541 +C 1.133573 -0.545545 -0.371560 +C 2.164816 0.589911 -0.397678 +N 3.551095 0.181772 0.087601 +C 4.479366 1.451696 0.086623 +C 5.900046 1.065295 0.569635 +N 6.029492 -0.373013 0.904841 +C 5.031959 -0.684656 1.959123 +C 3.568716 -0.382125 1.535937 +C 5.678362 -1.152853 -0.308948 +C 4.244687 -0.867939 -0.833930 +H -0.772210 -1.095787 -1.188117 +H -0.018540 0.251518 -2.024479 +H -0.492715 1.738581 -0.100687 +H -1.206082 0.418219 0.804586 +H -2.621746 2.224055 -0.711842 +H -2.340041 1.007374 -1.970935 +H -4.612290 0.502814 -2.298162 +H -4.965975 1.876348 -1.193688 +H -6.556879 -0.531416 -1.577600 +H -6.884776 0.785525 -0.482741 +H -6.041371 0.710367 1.831117 +H -5.072339 -0.639615 2.359614 +H -3.158212 0.474808 1.725934 +H -4.144996 1.843956 1.115869 +H -4.599362 -2.506716 0.804858 +H -5.192998 -2.442206 -0.833259 +H -3.240607 -1.388431 -1.515486 +H -2.657258 -1.441509 0.185174 +H 1.522880 -1.412251 -0.915226 +H 0.944659 -0.870909 0.657194 +H 1.836869 1.413686 0.245876 +H 2.288891 0.973046 -1.417110 +H 4.014943 2.183860 0.755925 +H 4.493869 1.832851 -0.940130 +H 6.166674 1.673241 1.443381 +H 6.633505 1.332429 -0.201588 +H 5.271027 -0.121962 2.870385 +H 5.117332 -1.741365 2.242477 +H 2.972086 -1.299079 1.536617 +H 3.107478 0.373428 2.180346 +H 6.405415 -0.944871 -1.104095 +H 5.781734 -2.224617 -0.097183 +H 4.258517 -0.448170 -1.845082 +H 3.640571 -1.778792 -0.807330 diff --git a/structures_3d/VUSWCWPCANWBFG-UHFFFAOYSA-N.pdb b/structures_3d/VUSWCWPCANWBFG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..28b6fa90e6fb8c1177f9f75b1bd1769d1625ac01 --- /dev/null +++ b/structures_3d/VUSWCWPCANWBFG-UHFFFAOYSA-N.pdb @@ -0,0 +1,28 @@ +HETATM 1 C1 UNL 1 -0.532 -0.203 0.528 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.033 1.245 0.664 1.00 0.00 C +HETATM 3 C3 UNL 1 1.392 1.420 0.219 1.00 0.00 C +HETATM 4 C4 UNL 1 2.050 0.501 -0.503 1.00 0.00 C +HETATM 5 C5 UNL 1 1.422 -0.779 -0.971 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.101 -0.795 -0.818 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.033 -0.258 0.693 1.00 0.00 C +HETATM 8 O1 UNL 1 -2.788 0.676 0.905 1.00 0.00 O +HETATM 9 O2 UNL 1 -2.517 -1.514 0.630 1.00 0.00 O +HETATM 10 H1 UNL 1 -0.100 -0.796 1.346 1.00 0.00 H +HETATM 11 H2 UNL 1 -0.657 1.933 0.080 1.00 0.00 H +HETATM 12 H3 UNL 1 -0.120 1.557 1.712 1.00 0.00 H +HETATM 13 H4 UNL 1 1.895 2.340 0.507 1.00 0.00 H +HETATM 14 H5 UNL 1 3.087 0.677 -0.779 1.00 0.00 H +HETATM 15 H6 UNL 1 1.860 -1.606 -0.399 1.00 0.00 H +HETATM 16 H7 UNL 1 1.677 -0.946 -2.023 1.00 0.00 H +HETATM 17 H8 UNL 1 -0.559 -0.222 -1.635 1.00 0.00 H +HETATM 18 H9 UNL 1 -0.460 -1.825 -0.929 1.00 0.00 H +HETATM 19 H10 UNL 1 -3.481 -1.404 0.773 1.00 0.00 H +CONECT 1 2 6 7 10 +CONECT 2 3 11 12 +CONECT 3 4 4 13 +CONECT 4 5 14 +CONECT 5 6 15 16 +CONECT 6 17 18 +CONECT 7 8 8 9 +CONECT 9 19 +END diff --git a/structures_3d/VUSWCWPCANWBFG-UHFFFAOYSA-N.sdf b/structures_3d/VUSWCWPCANWBFG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2383dcc3fa56a9d79786b3ca9abf0a25e7575384 --- /dev/null +++ b/structures_3d/VUSWCWPCANWBFG-UHFFFAOYSA-N.sdf @@ -0,0 +1,43 @@ + + RDKit 3D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.5324 -0.2026 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0325 1.2452 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3920 1.4195 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0495 0.5011 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4223 -0.7789 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1007 -0.7952 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0332 -0.2576 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7885 0.6761 0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5174 -1.5143 0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1000 -0.7960 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6570 1.9332 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1197 1.5565 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8946 2.3396 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0867 0.6766 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8599 -1.6062 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6766 -0.9457 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5590 -0.2221 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4604 -1.8251 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4809 -1.4041 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 1 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 1 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 6 17 1 0 + 6 18 1 0 + 9 19 1 0 +M END diff --git a/structures_3d/VUSWCWPCANWBFG-UHFFFAOYSA-N.xyz b/structures_3d/VUSWCWPCANWBFG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b47964116b300f1100dfc4414042a7327a211d9d --- /dev/null +++ b/structures_3d/VUSWCWPCANWBFG-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C -0.532361 -0.202640 0.528379 +C -0.032514 1.245161 0.663554 +C 1.391967 1.419502 0.218859 +C 2.049519 0.501136 -0.503486 +C 1.422323 -0.778888 -0.970596 +C -0.100696 -0.795233 -0.817530 +C -2.033200 -0.257555 0.693390 +O -2.788468 0.676100 0.905416 +O -2.517423 -1.514276 0.629556 +H -0.100013 -0.796033 1.345849 +H -0.656961 1.933206 0.079776 +H -0.119703 1.556536 1.711900 +H 1.894646 2.339626 0.507418 +H 3.086713 0.676599 -0.779292 +H 1.859916 -1.606204 -0.399256 +H 1.676580 -0.945703 -2.023481 +H -0.559000 -0.222090 -1.635045 +H -0.460423 -1.825113 -0.928630 +H -3.480901 -1.404130 0.773218 diff --git a/structures_3d/VWDWKYIASSYTQR-UHFFFAOYSA-N.pdb b/structures_3d/VWDWKYIASSYTQR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ffa1cb458841551dc3a2dcc10654f909b1520fa --- /dev/null +++ b/structures_3d/VWDWKYIASSYTQR-UHFFFAOYSA-N.pdb @@ -0,0 +1,7 @@ +HETATM 1 N1 UNL 1 -2.123 -0.581 1.268 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -1.706 0.582 1.137 1.00 0.00 O +HETATM 3 O2 UNL 1 -2.871 -0.869 2.218 1.00 0.00 O1- +HETATM 4 O3 UNL 1 -1.792 -1.455 0.450 1.00 0.00 O1- +HETATM 5 NA1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 NA1+ +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/VWDWKYIASSYTQR-UHFFFAOYSA-N.sdf b/structures_3d/VWDWKYIASSYTQR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e8defb04a6006e255b79e5a52746ebe945561d74 --- /dev/null +++ b/structures_3d/VWDWKYIASSYTQR-UHFFFAOYSA-N.sdf @@ -0,0 +1,14 @@ + + RDKit 3D + + 5 3 0 0 0 0 0 0 0 0999 V2000 + -2.1230 -0.5809 1.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7064 0.5820 1.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8706 -0.8695 2.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7921 -1.4551 0.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Na 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 4 1 1 3 -1 4 -1 5 1 +M END diff --git a/structures_3d/VWDWKYIASSYTQR-UHFFFAOYSA-N.xyz b/structures_3d/VWDWKYIASSYTQR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a169f72c0fafe1593b0b0b686dd726317cdda396 --- /dev/null +++ b/structures_3d/VWDWKYIASSYTQR-UHFFFAOYSA-N.xyz @@ -0,0 +1,7 @@ +5 + +N -2.123026 -0.580861 1.268474 +O -1.706428 0.582013 1.137370 +O -2.870573 -0.869496 2.217621 +O -1.792077 -1.455100 0.450429 +Na -4.990559 0.713629 -2.431906 diff --git a/structures_3d/VWHGTYCRDRBSFI-ZETCQYMHSA-N.pdb b/structures_3d/VWHGTYCRDRBSFI-ZETCQYMHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a72af93f9817065a590febbea8c8d968a3dcab5d --- /dev/null +++ b/structures_3d/VWHGTYCRDRBSFI-ZETCQYMHSA-N.pdb @@ -0,0 +1,51 @@ +HETATM 1 C1 UNL 1 4.552 0.795 0.613 1.00 0.00 C +HETATM 2 C2 UNL 1 3.387 1.342 -0.210 1.00 0.00 C +HETATM 3 C3 UNL 1 3.410 0.761 -1.623 1.00 0.00 C +HETATM 4 C4 UNL 1 2.013 1.180 0.476 1.00 0.00 C +HETATM 5 C5 UNL 1 1.438 -0.242 0.597 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.035 -0.203 1.079 1.00 0.00 C +HETATM 7 O1 UNL 1 -0.611 0.811 1.459 1.00 0.00 O +HETATM 8 N1 UNL 1 -0.638 -1.452 1.072 1.00 0.00 N +HETATM 9 C7 UNL 1 -2.068 -1.557 1.294 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.792 -1.472 -0.052 1.00 0.00 C +HETATM 11 O2 UNL 1 -2.286 -1.885 -1.095 1.00 0.00 O +HETATM 12 N2 UNL 1 -4.068 -0.951 0.018 1.00 0.00 N +HETATM 13 C9 UNL 1 -4.795 -0.652 -1.210 1.00 0.00 C +HETATM 14 C10 UNL 1 -4.568 0.778 -1.685 1.00 0.00 C +HETATM 15 O3 UNL 1 -4.951 1.249 -2.745 1.00 0.00 O +HETATM 16 O4 UNL 1 -3.952 1.561 -0.774 1.00 0.00 O +HETATM 17 N3 UNL 1 2.212 -1.076 1.537 1.00 0.00 N +HETATM 18 H1 UNL 1 4.507 1.153 1.646 1.00 0.00 H +HETATM 19 H2 UNL 1 5.506 1.130 0.188 1.00 0.00 H +HETATM 20 H3 UNL 1 4.572 -0.298 0.623 1.00 0.00 H +HETATM 21 H4 UNL 1 3.552 2.424 -0.305 1.00 0.00 H +HETATM 22 H5 UNL 1 4.337 1.037 -2.137 1.00 0.00 H +HETATM 23 H6 UNL 1 3.352 -0.332 -1.614 1.00 0.00 H +HETATM 24 H7 UNL 1 2.573 1.144 -2.217 1.00 0.00 H +HETATM 25 H8 UNL 1 1.295 1.789 -0.091 1.00 0.00 H +HETATM 26 H9 UNL 1 2.058 1.643 1.472 1.00 0.00 H +HETATM 27 H10 UNL 1 1.434 -0.725 -0.387 1.00 0.00 H +HETATM 28 H11 UNL 1 -0.250 -2.125 0.419 1.00 0.00 H +HETATM 29 H12 UNL 1 -2.413 -0.776 1.978 1.00 0.00 H +HETATM 30 H13 UNL 1 -2.269 -2.540 1.730 1.00 0.00 H +HETATM 31 H14 UNL 1 -4.238 -0.306 0.782 1.00 0.00 H +HETATM 32 H15 UNL 1 -4.499 -1.342 -2.004 1.00 0.00 H +HETATM 33 H16 UNL 1 -5.859 -0.769 -0.985 1.00 0.00 H +HETATM 34 H17 UNL 1 -3.858 2.429 -1.221 1.00 0.00 H +HETATM 35 H18 UNL 1 1.692 -1.934 1.725 1.00 0.00 H +HETATM 36 H19 UNL 1 2.261 -0.590 2.433 1.00 0.00 H +CONECT 1 2 18 19 20 +CONECT 2 3 4 21 +CONECT 3 22 23 24 +CONECT 4 5 25 26 +CONECT 5 6 17 27 +CONECT 6 7 7 8 +CONECT 8 9 28 +CONECT 9 10 29 30 +CONECT 10 11 11 12 +CONECT 12 13 31 +CONECT 13 14 32 33 +CONECT 14 15 15 16 +CONECT 16 34 +CONECT 17 35 36 +END diff --git a/structures_3d/VWHGTYCRDRBSFI-ZETCQYMHSA-N.sdf b/structures_3d/VWHGTYCRDRBSFI-ZETCQYMHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9486655ea9e8f9f823904dc95fb9d84c6bbe4045 --- /dev/null +++ b/structures_3d/VWHGTYCRDRBSFI-ZETCQYMHSA-N.sdf @@ -0,0 +1,76 @@ + + RDKit 3D + + 36 35 0 0 0 0 0 0 0 0999 V2000 + 4.5525 0.7950 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3870 1.3422 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4097 0.7606 -1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0134 1.1796 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4378 -0.2422 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0355 -0.2033 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6115 0.8114 1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6383 -1.4517 1.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0684 -1.5574 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7924 -1.4720 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2862 -1.8847 -1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0677 -0.9510 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7954 -0.6520 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5684 0.7776 -1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9505 1.2495 -2.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9516 1.5615 -0.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2119 -1.0765 1.5366 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5073 1.1535 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5056 1.1296 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5720 -0.2985 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5524 2.4243 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3370 1.0375 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3523 -0.3324 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5734 1.1442 -2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2951 1.7889 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0580 1.6434 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4340 -0.7248 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2503 -2.1252 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4131 -0.7761 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2688 -2.5405 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2380 -0.3056 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4986 -1.3421 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8592 -0.7685 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8579 2.4292 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6918 -1.9337 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2608 -0.5898 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 5 17 1 0 + 1 18 1 0 + 1 19 1 0 + 1 20 1 0 + 2 21 1 0 + 3 22 1 0 + 3 23 1 0 + 3 24 1 0 + 4 25 1 0 + 4 26 1 0 + 5 27 1 0 + 8 28 1 0 + 9 29 1 0 + 9 30 1 0 + 12 31 1 0 + 13 32 1 0 + 13 33 1 0 + 16 34 1 0 + 17 35 1 0 + 17 36 1 0 +M END diff --git a/structures_3d/VWHGTYCRDRBSFI-ZETCQYMHSA-N.xyz b/structures_3d/VWHGTYCRDRBSFI-ZETCQYMHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..56cb135f6219c45965ecef533d9b66115f506184 --- /dev/null +++ b/structures_3d/VWHGTYCRDRBSFI-ZETCQYMHSA-N.xyz @@ -0,0 +1,38 @@ +36 + +C 4.552468 0.795011 0.612656 +C 3.387009 1.342191 -0.209877 +C 3.409664 0.760612 -1.623241 +C 2.013388 1.179625 0.476397 +C 1.437846 -0.242230 0.596501 +C -0.035461 -0.203276 1.079265 +O -0.611473 0.811436 1.458528 +N -0.638320 -1.451743 1.072352 +C -2.068441 -1.557438 1.294481 +C -2.792404 -1.471956 -0.052291 +O -2.286196 -1.884705 -1.094545 +N -4.067663 -0.951008 0.018061 +C -4.795384 -0.651982 -1.209983 +C -4.568424 0.777555 -1.685446 +O -4.950535 1.249472 -2.744614 +O -3.951566 1.561479 -0.773683 +N 2.211870 -1.076494 1.536630 +H 4.507296 1.153457 1.646115 +H 5.505568 1.129635 0.187882 +H 4.571956 -0.298497 0.622829 +H 3.552369 2.424326 -0.304848 +H 4.336988 1.037462 -2.136585 +H 3.352321 -0.332445 -1.614356 +H 2.573364 1.144198 -2.216835 +H 1.295101 1.788897 -0.090564 +H 2.058017 1.643389 1.471745 +H 1.433952 -0.724750 -0.386979 +H -0.250315 -2.125183 0.419438 +H -2.413088 -0.776091 1.977733 +H -2.268777 -2.540477 1.730260 +H -4.238007 -0.305577 0.781900 +H -4.498623 -1.342138 -2.004434 +H -5.859157 -0.768523 -0.984912 +H -3.857948 2.429197 -1.220877 +H 1.691776 -1.933673 1.724959 +H 2.260828 -0.589756 2.433260 diff --git a/structures_3d/VWJHHWOVOUIYRT-UHFFFAOYSA-J.pdb b/structures_3d/VWJHHWOVOUIYRT-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..152ee636138194a1ea4aac2dc9a65b56a64fa96c --- /dev/null +++ b/structures_3d/VWJHHWOVOUIYRT-UHFFFAOYSA-J.pdb @@ -0,0 +1,246 @@ +HETATM 1 NA1 UNL 1 8.675 -4.765 0.306 1.00 0.00 NA +HETATM 2 O1 UNL 1 8.647 -3.610 -1.390 1.00 0.00 O +HETATM 3 S1 UNL 1 7.622 -4.327 -2.498 1.00 0.00 S +HETATM 4 O2 UNL 1 6.230 -3.819 -2.282 1.00 0.00 O +HETATM 5 O3 UNL 1 7.621 -5.861 -2.241 1.00 0.00 O +HETATM 6 C1 UNL 1 8.144 -4.131 -4.155 1.00 0.00 C +HETATM 7 C2 UNL 1 8.289 -2.792 -4.736 1.00 0.00 C +HETATM 8 C3 UNL 1 9.233 -1.818 -4.124 1.00 0.00 C +HETATM 9 O4 UNL 1 9.153 -1.165 -3.051 1.00 0.00 O +HETATM 10 C4 UNL 1 9.053 -0.536 -1.885 1.00 0.00 C +HETATM 11 C5 UNL 1 7.950 0.134 -1.365 1.00 0.00 C +HETATM 12 C6 UNL 1 6.832 0.026 -2.341 1.00 0.00 C +HETATM 13 N1 UNL 1 5.559 0.134 -1.626 1.00 0.00 N +HETATM 14 C7 UNL 1 4.341 0.646 -2.140 1.00 0.00 C +HETATM 15 O5 UNL 1 4.216 1.246 -3.249 1.00 0.00 O +HETATM 16 N2 UNL 1 3.261 0.387 -1.224 1.00 0.00 N +HETATM 17 C8 UNL 1 3.859 -0.447 -0.169 1.00 0.00 C +HETATM 18 C9 UNL 1 5.328 -0.255 -0.276 1.00 0.00 C +HETATM 19 N3 UNL 1 5.638 0.872 0.591 1.00 0.00 N +HETATM 20 C10 UNL 1 6.909 1.568 0.573 1.00 0.00 C +HETATM 21 C11 UNL 1 7.977 0.770 -0.135 1.00 0.00 C +HETATM 22 C12 UNL 1 9.174 0.745 0.652 1.00 0.00 C +HETATM 23 C13 UNL 1 10.241 0.089 0.147 1.00 0.00 C +HETATM 24 C14 UNL 1 10.205 -0.532 -1.073 1.00 0.00 C +HETATM 25 C15 UNL 1 11.335 -1.195 -1.511 1.00 0.00 C +HETATM 26 C16 UNL 1 12.507 -1.258 -0.766 1.00 0.00 C +HETATM 27 C17 UNL 1 12.542 -0.636 0.457 1.00 0.00 C +HETATM 28 C18 UNL 1 11.397 0.020 0.874 1.00 0.00 C +HETATM 29 O6 UNL 1 9.047 1.420 1.832 1.00 0.00 O +HETATM 30 C19 UNL 1 9.367 2.765 1.996 1.00 0.00 C +HETATM 31 C20 UNL 1 10.772 3.219 2.036 1.00 0.00 C +HETATM 32 C21 UNL 1 11.501 2.826 3.307 1.00 0.00 C +HETATM 33 S2 UNL 1 13.199 3.318 3.282 1.00 0.00 S +HETATM 34 O7 UNL 1 13.348 4.804 3.227 1.00 0.00 O +HETATM 35 O8 UNL 1 13.871 2.804 4.523 1.00 0.00 O +HETATM 36 O9 UNL 1 13.974 2.573 1.986 1.00 0.00 O +HETATM 37 NA2 UNL 1 14.245 3.965 0.524 1.00 0.00 NA +HETATM 38 C22 UNL 1 4.517 1.081 1.391 1.00 0.00 C +HETATM 39 O10 UNL 1 4.440 1.995 2.272 1.00 0.00 O +HETATM 40 N4 UNL 1 3.469 0.116 1.080 1.00 0.00 N +HETATM 41 C23 UNL 1 2.401 0.041 2.085 1.00 0.00 C +HETATM 42 N5 UNL 1 1.078 0.020 1.501 1.00 0.00 N +HETATM 43 C24 UNL 1 0.582 -0.553 0.276 1.00 0.00 C +HETATM 44 N6 UNL 1 0.861 0.268 -0.866 1.00 0.00 N +HETATM 45 C25 UNL 1 1.958 0.961 -1.514 1.00 0.00 C +HETATM 46 C26 UNL 1 -0.395 0.431 -1.543 1.00 0.00 C +HETATM 47 O11 UNL 1 -0.580 1.094 -2.618 1.00 0.00 O +HETATM 48 N7 UNL 1 -1.427 -0.239 -0.872 1.00 0.00 N +HETATM 49 C27 UNL 1 -0.922 -0.592 0.426 1.00 0.00 C +HETATM 50 N8 UNL 1 -1.251 0.347 1.465 1.00 0.00 N +HETATM 51 C28 UNL 1 -0.024 0.631 2.136 1.00 0.00 C +HETATM 52 O12 UNL 1 0.082 1.343 3.174 1.00 0.00 O +HETATM 53 C29 UNL 1 -2.405 1.047 1.997 1.00 0.00 C +HETATM 54 N9 UNL 1 -3.659 0.648 1.387 1.00 0.00 N +HETATM 55 C30 UNL 1 -4.180 -0.589 0.829 1.00 0.00 C +HETATM 56 N10 UNL 1 -3.764 -0.773 -0.536 1.00 0.00 N +HETATM 57 C31 UNL 1 -2.715 -0.469 -1.488 1.00 0.00 C +HETATM 58 C32 UNL 1 -4.845 -1.535 -1.132 1.00 0.00 C +HETATM 59 O13 UNL 1 -4.776 -2.505 -1.913 1.00 0.00 O +HETATM 60 N11 UNL 1 -6.026 -0.890 -0.597 1.00 0.00 N +HETATM 61 C33 UNL 1 -5.670 -0.419 0.733 1.00 0.00 C +HETATM 62 C34 UNL 1 -6.437 -1.150 1.820 1.00 0.00 C +HETATM 63 N12 UNL 1 -5.855 1.007 0.844 1.00 0.00 N +HETATM 64 C35 UNL 1 -4.670 1.652 1.283 1.00 0.00 C +HETATM 65 O14 UNL 1 -4.566 2.898 1.531 1.00 0.00 O +HETATM 66 C36 UNL 1 -7.073 1.747 0.568 1.00 0.00 C +HETATM 67 C37 UNL 1 -8.222 0.871 0.227 1.00 0.00 C +HETATM 68 C38 UNL 1 -8.348 -0.240 -0.576 1.00 0.00 C +HETATM 69 C39 UNL 1 -7.227 -0.807 -1.391 1.00 0.00 C +HETATM 70 C40 UNL 1 -9.507 -0.962 -0.768 1.00 0.00 C +HETATM 71 O15 UNL 1 -9.702 -2.033 -1.522 1.00 0.00 O +HETATM 72 C41 UNL 1 -9.758 -3.359 -1.633 1.00 0.00 C +HETATM 73 C42 UNL 1 -8.601 -4.240 -1.300 1.00 0.00 C +HETATM 74 C43 UNL 1 -8.169 -4.150 0.140 1.00 0.00 C +HETATM 75 S3 UNL 1 -9.454 -4.641 1.270 1.00 0.00 S +HETATM 76 O16 UNL 1 -10.661 -3.786 1.196 1.00 0.00 O +HETATM 77 O17 UNL 1 -9.765 -6.114 1.119 1.00 0.00 O +HETATM 78 O18 UNL 1 -8.810 -4.486 2.835 1.00 0.00 O +HETATM 79 NA3 UNL 1 -10.362 -4.563 4.155 1.00 0.00 NA +HETATM 80 C44 UNL 1 -10.623 -0.473 -0.054 1.00 0.00 C +HETATM 81 C45 UNL 1 -10.560 0.621 0.757 1.00 0.00 C +HETATM 82 C46 UNL 1 -9.371 1.296 0.900 1.00 0.00 C +HETATM 83 O19 UNL 1 -9.295 2.411 1.700 1.00 0.00 O +HETATM 84 C47 UNL 1 -9.655 3.714 1.377 1.00 0.00 C +HETATM 85 C48 UNL 1 -8.982 4.300 0.171 1.00 0.00 C +HETATM 86 C49 UNL 1 -9.559 5.704 -0.012 1.00 0.00 C +HETATM 87 S4 UNL 1 -8.897 6.513 -1.435 1.00 0.00 S +HETATM 88 O20 UNL 1 -9.375 5.714 -2.647 1.00 0.00 O +HETATM 89 O21 UNL 1 -7.410 6.595 -1.410 1.00 0.00 O +HETATM 90 O22 UNL 1 -9.592 8.054 -1.545 1.00 0.00 O +HETATM 91 NA4 UNL 1 -11.583 7.967 -1.099 1.00 0.00 NA +HETATM 92 C50 UNL 1 -11.689 1.048 1.431 1.00 0.00 C +HETATM 93 C51 UNL 1 -12.920 0.399 1.315 1.00 0.00 C +HETATM 94 C52 UNL 1 -12.981 -0.696 0.498 1.00 0.00 C +HETATM 95 C53 UNL 1 -11.853 -1.118 -0.170 1.00 0.00 C +HETATM 96 C54 UNL 1 -3.916 -1.754 1.746 1.00 0.00 C +HETATM 97 C55 UNL 1 6.110 -1.456 0.200 1.00 0.00 C +HETATM 98 C56 UNL 1 3.566 -1.894 -0.400 1.00 0.00 C +HETATM 99 H1 UNL 1 7.428 -4.775 -4.796 1.00 0.00 H +HETATM 100 H2 UNL 1 9.118 -4.677 -4.344 1.00 0.00 H +HETATM 101 H3 UNL 1 7.253 -2.361 -4.847 1.00 0.00 H +HETATM 102 H4 UNL 1 8.583 -2.954 -5.827 1.00 0.00 H +HETATM 103 H5 UNL 1 9.361 -1.027 -5.015 1.00 0.00 H +HETATM 104 H6 UNL 1 10.266 -2.345 -4.337 1.00 0.00 H +HETATM 105 H7 UNL 1 6.814 -0.939 -2.856 1.00 0.00 H +HETATM 106 H8 UNL 1 6.861 0.815 -3.115 1.00 0.00 H +HETATM 107 H9 UNL 1 6.841 2.540 0.082 1.00 0.00 H +HETATM 108 H10 UNL 1 7.216 1.695 1.634 1.00 0.00 H +HETATM 109 H11 UNL 1 11.386 -1.712 -2.467 1.00 0.00 H +HETATM 110 H12 UNL 1 13.381 -1.782 -1.133 1.00 0.00 H +HETATM 111 H13 UNL 1 13.442 -0.657 1.081 1.00 0.00 H +HETATM 112 H14 UNL 1 11.423 0.470 1.821 1.00 0.00 H +HETATM 113 H15 UNL 1 8.774 3.157 2.880 1.00 0.00 H +HETATM 114 H16 UNL 1 8.830 3.307 1.135 1.00 0.00 H +HETATM 115 H17 UNL 1 10.777 4.344 2.048 1.00 0.00 H +HETATM 116 H18 UNL 1 11.363 2.940 1.138 1.00 0.00 H +HETATM 117 H19 UNL 1 11.322 1.784 3.540 1.00 0.00 H +HETATM 118 H20 UNL 1 11.028 3.374 4.186 1.00 0.00 H +HETATM 119 H21 UNL 1 2.475 0.898 2.780 1.00 0.00 H +HETATM 120 H22 UNL 1 2.567 -0.933 2.621 1.00 0.00 H +HETATM 121 H23 UNL 1 0.880 -1.581 0.079 1.00 0.00 H +HETATM 122 H24 UNL 1 1.964 2.045 -1.196 1.00 0.00 H +HETATM 123 H25 UNL 1 1.785 0.926 -2.605 1.00 0.00 H +HETATM 124 H26 UNL 1 -1.222 -1.642 0.631 1.00 0.00 H +HETATM 125 H27 UNL 1 -2.309 2.155 1.951 1.00 0.00 H +HETATM 126 H28 UNL 1 -2.464 0.744 3.084 1.00 0.00 H +HETATM 127 H29 UNL 1 -2.582 -1.297 -2.222 1.00 0.00 H +HETATM 128 H30 UNL 1 -2.917 0.483 -2.070 1.00 0.00 H +HETATM 129 H31 UNL 1 -6.254 -2.229 1.856 1.00 0.00 H +HETATM 130 H32 UNL 1 -7.542 -0.957 1.645 1.00 0.00 H +HETATM 131 H33 UNL 1 -6.215 -0.643 2.775 1.00 0.00 H +HETATM 132 H34 UNL 1 -7.353 2.375 1.449 1.00 0.00 H +HETATM 133 H35 UNL 1 -6.838 2.399 -0.296 1.00 0.00 H +HETATM 134 H36 UNL 1 -7.089 -0.170 -2.318 1.00 0.00 H +HETATM 135 H37 UNL 1 -7.457 -1.799 -1.792 1.00 0.00 H +HETATM 136 H38 UNL 1 -10.669 -3.853 -1.171 1.00 0.00 H +HETATM 137 H39 UNL 1 -9.967 -3.596 -2.751 1.00 0.00 H +HETATM 138 H40 UNL 1 -7.745 -4.153 -1.968 1.00 0.00 H +HETATM 139 H41 UNL 1 -8.986 -5.304 -1.426 1.00 0.00 H +HETATM 140 H42 UNL 1 -7.314 -4.827 0.296 1.00 0.00 H +HETATM 141 H43 UNL 1 -7.881 -3.132 0.425 1.00 0.00 H +HETATM 142 H44 UNL 1 -9.472 4.403 2.266 1.00 0.00 H +HETATM 143 H45 UNL 1 -10.772 3.810 1.243 1.00 0.00 H +HETATM 144 H46 UNL 1 -9.055 3.697 -0.735 1.00 0.00 H +HETATM 145 H47 UNL 1 -7.884 4.472 0.377 1.00 0.00 H +HETATM 146 H48 UNL 1 -9.341 6.313 0.903 1.00 0.00 H +HETATM 147 H49 UNL 1 -10.661 5.668 -0.115 1.00 0.00 H +HETATM 148 H50 UNL 1 -11.693 1.899 2.104 1.00 0.00 H +HETATM 149 H51 UNL 1 -13.791 0.762 1.856 1.00 0.00 H +HETATM 150 H52 UNL 1 -13.908 -1.235 0.366 1.00 0.00 H +HETATM 151 H53 UNL 1 -11.954 -1.966 -0.803 1.00 0.00 H +HETATM 152 H54 UNL 1 -3.987 -2.711 1.210 1.00 0.00 H +HETATM 153 H55 UNL 1 -2.883 -1.638 2.158 1.00 0.00 H +HETATM 154 H56 UNL 1 -4.596 -1.747 2.637 1.00 0.00 H +HETATM 155 H57 UNL 1 5.517 -2.226 0.712 1.00 0.00 H +HETATM 156 H58 UNL 1 6.753 -1.871 -0.583 1.00 0.00 H +HETATM 157 H59 UNL 1 6.855 -1.133 1.008 1.00 0.00 H +HETATM 158 H60 UNL 1 3.125 -2.412 0.478 1.00 0.00 H +HETATM 159 H61 UNL 1 2.766 -1.972 -1.212 1.00 0.00 H +HETATM 160 H62 UNL 1 4.406 -2.456 -0.877 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 5 +CONECT 3 6 +CONECT 6 7 99 100 +CONECT 7 8 101 102 +CONECT 8 9 103 104 +CONECT 9 10 +CONECT 10 11 11 24 +CONECT 11 12 21 +CONECT 12 13 105 106 +CONECT 13 14 18 +CONECT 14 15 15 16 +CONECT 16 17 45 +CONECT 17 18 40 98 +CONECT 18 19 97 +CONECT 19 20 38 +CONECT 20 21 107 108 +CONECT 21 22 22 +CONECT 22 23 29 +CONECT 23 24 28 28 +CONECT 24 25 25 +CONECT 25 26 109 +CONECT 26 27 27 110 +CONECT 27 28 111 +CONECT 28 112 +CONECT 29 30 +CONECT 30 31 113 114 +CONECT 31 32 115 116 +CONECT 32 33 117 118 +CONECT 33 34 34 35 35 +CONECT 33 36 +CONECT 36 37 +CONECT 38 39 39 40 +CONECT 40 41 +CONECT 41 42 119 120 +CONECT 42 43 51 +CONECT 43 44 49 121 +CONECT 44 45 46 +CONECT 45 122 123 +CONECT 46 47 47 48 +CONECT 48 49 57 +CONECT 49 50 124 +CONECT 50 51 53 +CONECT 51 52 52 +CONECT 53 54 125 126 +CONECT 54 55 64 +CONECT 55 56 61 96 +CONECT 56 57 58 +CONECT 57 127 128 +CONECT 58 59 59 60 +CONECT 60 61 69 +CONECT 61 62 63 +CONECT 62 129 130 131 +CONECT 63 64 66 +CONECT 64 65 65 +CONECT 66 67 132 133 +CONECT 67 68 82 82 +CONECT 68 69 70 70 +CONECT 69 134 135 +CONECT 70 71 80 +CONECT 71 72 +CONECT 72 73 136 137 +CONECT 73 74 138 139 +CONECT 74 75 140 141 +CONECT 75 76 76 77 77 +CONECT 75 78 +CONECT 78 79 +CONECT 80 81 95 95 +CONECT 81 82 92 92 +CONECT 82 83 +CONECT 83 84 +CONECT 84 85 142 143 +CONECT 85 86 144 145 +CONECT 86 87 146 147 +CONECT 87 88 88 89 89 +CONECT 87 90 +CONECT 90 91 +CONECT 92 93 148 +CONECT 93 94 94 149 +CONECT 94 95 150 +CONECT 95 151 +CONECT 96 152 153 154 +CONECT 97 155 156 157 +CONECT 98 158 159 160 +END diff --git a/structures_3d/VWJHHWOVOUIYRT-UHFFFAOYSA-J.sdf b/structures_3d/VWJHHWOVOUIYRT-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..389120d3f1cc2668db0023788a4bcb41bde9874d --- /dev/null +++ b/structures_3d/VWJHHWOVOUIYRT-UHFFFAOYSA-J.sdf @@ -0,0 +1,338 @@ + + RDKit 3D + +160173 0 0 0 0 0 0 0 0999 V2000 + 8.6746 -4.7647 0.3064 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 8.6466 -3.6101 -1.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6218 -4.3269 -2.4984 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2301 -3.8189 -2.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6214 -5.8609 -2.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1440 -4.1313 -4.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2892 -2.7924 -4.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2331 -1.8177 -4.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1525 -1.1652 -3.0515 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0535 -0.5355 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9498 0.1337 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8321 0.0262 -2.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5593 0.1335 -1.6255 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3412 0.6461 -2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2162 1.2459 -3.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2606 0.3870 -1.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8591 -0.4474 -0.1692 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3285 -0.2552 -0.2756 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.6377 0.8722 0.5914 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9093 1.5676 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9771 0.7697 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1739 0.7453 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2413 0.0892 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2053 -0.5324 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3351 -1.1947 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5070 -1.2581 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5416 -0.6363 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3971 0.0201 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0468 1.4203 1.8315 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3668 2.7655 1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7718 3.2188 2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5009 2.8264 3.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1993 3.3181 3.2825 S 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3476 4.8035 3.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8711 2.8043 4.5229 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9744 2.5733 1.9856 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2453 3.9652 0.5242 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5166 1.0808 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4403 1.9948 2.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4686 0.1160 1.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4012 0.0415 2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0783 0.0196 1.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5822 -0.5526 0.2755 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8612 0.2683 -0.8657 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9577 0.9615 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3950 0.4310 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5802 1.0943 -2.6183 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4269 -0.2390 -0.8721 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9221 -0.5916 0.4265 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2513 0.3473 1.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0241 0.6307 2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0823 1.3430 3.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4054 1.0470 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6586 0.6478 1.3868 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1799 -0.5886 0.8294 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.7638 -0.7734 -0.5358 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7154 -0.4694 -1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8449 -1.5349 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7756 -2.5051 -1.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0257 -0.8900 -0.5966 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6701 -0.4192 0.7326 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.4368 -1.1500 1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8549 1.0071 0.8438 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6701 1.6523 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5660 2.8984 1.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0728 1.7472 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2224 0.8711 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3484 -0.2402 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2267 -0.8074 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5067 -0.9619 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7024 -2.0327 -1.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7576 -3.3588 -1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6014 -4.2397 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1687 -4.1496 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4545 -4.6406 1.2701 S 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6607 -3.7860 1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7649 -6.1135 1.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8103 -4.4862 2.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3624 -4.5626 4.1548 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -10.6233 -0.4732 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5597 0.6212 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3711 1.2964 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2945 2.4114 1.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6547 3.7138 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9824 4.3000 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5588 5.7039 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8972 6.5133 -1.4352 S 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3745 5.7136 -2.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4096 6.5950 -1.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5917 8.0539 -1.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5828 7.9667 -1.0990 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -11.6892 1.0483 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9196 0.3993 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9805 -0.6963 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8526 -1.1181 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9162 -1.7542 1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1099 -1.4557 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5664 -1.8945 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4284 -4.7746 -4.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1183 -4.6768 -4.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2534 -2.3612 -4.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5831 -2.9539 -5.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3606 -1.0269 -5.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2658 -2.3450 -4.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8137 -0.9394 -2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8612 0.8153 -3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8409 2.5399 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2162 1.6951 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3864 -1.7115 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3805 -1.7822 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4415 -0.6566 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4227 0.4698 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7737 3.1567 2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8298 3.3070 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7767 4.3441 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3633 2.9401 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3222 1.7839 3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0275 3.3741 4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4747 0.8984 2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5666 -0.9326 2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8800 -1.5814 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9642 2.0447 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7854 0.9260 -2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2216 -1.6423 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3089 2.1550 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4639 0.7436 3.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5824 -1.2968 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9168 0.4832 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2537 -2.2289 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5424 -0.9567 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2146 -0.6430 2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3529 2.3751 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8383 2.3994 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0893 -0.1699 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4571 -1.7988 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6692 -3.8530 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9671 -3.5960 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7447 -4.1531 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9862 -5.3044 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3140 -4.8267 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8812 -3.1319 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4721 4.4031 2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7720 3.8097 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0549 3.6967 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8839 4.4717 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3411 6.3125 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6612 5.6684 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6930 1.8993 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7912 0.7617 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.9078 -1.2353 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9537 -1.9658 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9875 -2.7110 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8834 -1.6376 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5955 -1.7466 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5174 -2.2258 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7526 -1.8714 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8553 -1.1330 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1251 -2.4122 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7657 -1.9722 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4056 -2.4560 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 2 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 22 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 33 35 2 0 + 33 36 1 0 + 36 37 1 0 + 19 38 1 0 + 38 39 2 0 + 38 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 44 46 1 0 + 46 47 2 0 + 46 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 2 0 + 50 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 56 58 1 0 + 58 59 2 0 + 58 60 1 0 + 60 61 1 0 + 61 62 1 1 + 61 63 1 0 + 63 64 1 0 + 64 65 2 0 + 63 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 68 70 2 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 2 0 + 75 77 2 0 + 75 78 1 0 + 78 79 1 0 + 70 80 1 0 + 80 81 1 0 + 81 82 1 0 + 82 83 1 0 + 83 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 1 0 + 87 88 2 0 + 87 89 2 0 + 87 90 1 0 + 90 91 1 0 + 81 92 2 0 + 92 93 1 0 + 93 94 2 0 + 94 95 1 0 + 55 96 1 1 + 18 97 1 1 + 17 98 1 1 + 24 10 1 0 + 51 42 1 0 + 64 54 1 0 + 82 67 2 0 + 21 11 1 0 + 28 23 2 0 + 49 43 1 0 + 61 55 1 0 + 95 80 2 0 + 18 13 1 0 + 57 48 1 0 + 69 60 1 0 + 45 16 1 0 + 40 17 1 0 + 6 99 1 0 + 6100 1 0 + 7101 1 0 + 7102 1 0 + 8103 1 0 + 8104 1 0 + 12105 1 0 + 12106 1 0 + 20107 1 0 + 20108 1 0 + 25109 1 0 + 26110 1 0 + 27111 1 0 + 28112 1 0 + 30113 1 0 + 30114 1 0 + 31115 1 0 + 31116 1 0 + 32117 1 0 + 32118 1 0 + 41119 1 0 + 41120 1 0 + 43121 1 6 + 45122 1 0 + 45123 1 0 + 49124 1 1 + 53125 1 0 + 53126 1 0 + 57127 1 0 + 57128 1 0 + 62129 1 0 + 62130 1 0 + 62131 1 0 + 66132 1 0 + 66133 1 0 + 69134 1 0 + 69135 1 0 + 72136 1 0 + 72137 1 0 + 73138 1 0 + 73139 1 0 + 74140 1 0 + 74141 1 0 + 84142 1 0 + 84143 1 0 + 85144 1 0 + 85145 1 0 + 86146 1 0 + 86147 1 0 + 92148 1 0 + 93149 1 0 + 94150 1 0 + 95151 1 0 + 96152 1 0 + 96153 1 0 + 96154 1 0 + 97155 1 0 + 97156 1 0 + 97157 1 0 + 98158 1 0 + 98159 1 0 + 98160 1 0 +M END diff --git a/structures_3d/VWJHHWOVOUIYRT-UHFFFAOYSA-J.xyz b/structures_3d/VWJHHWOVOUIYRT-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8233e431f518653ecabcbafab57337c9245fdebb --- /dev/null +++ b/structures_3d/VWJHHWOVOUIYRT-UHFFFAOYSA-J.xyz @@ -0,0 +1,162 @@ +160 + +Na 8.674602 -4.764734 0.306398 +O 8.646586 -3.610129 -1.389755 +S 7.621833 -4.326919 -2.498405 +O 6.230119 -3.818925 -2.281996 +O 7.621367 -5.860915 -2.241419 +C 8.143952 -4.131278 -4.154900 +C 8.289230 -2.792371 -4.736092 +C 9.233131 -1.817746 -4.123730 +O 9.152507 -1.165203 -3.051453 +C 9.053470 -0.535531 -1.885092 +C 7.949830 0.133715 -1.364999 +C 6.832134 0.026239 -2.340849 +N 5.559305 0.133533 -1.625543 +C 4.341204 0.646061 -2.139898 +O 4.216222 1.245941 -3.249018 +N 3.260621 0.387036 -1.224472 +C 3.859081 -0.447403 -0.169223 +C 5.328474 -0.255152 -0.275552 +N 5.637680 0.872156 0.591446 +C 6.909326 1.567627 0.572925 +C 7.977069 0.769716 -0.134971 +C 9.173945 0.745276 0.651562 +C 10.241281 0.089186 0.146685 +C 10.205304 -0.532403 -1.072894 +C 11.335145 -1.194727 -1.511461 +C 12.507020 -1.258123 -0.766481 +C 12.541570 -0.636347 0.457427 +C 11.397122 0.020130 0.873827 +O 9.046791 1.420269 1.831534 +C 9.366793 2.765459 1.995861 +C 10.771804 3.218840 2.035952 +C 11.500864 2.826351 3.306907 +S 13.199317 3.318100 3.282492 +O 13.347569 4.803540 3.226589 +O 13.871130 2.804297 4.522935 +O 13.974444 2.573290 1.985553 +Na 14.245284 3.965159 0.524178 +C 4.516608 1.080827 1.391324 +O 4.440254 1.994822 2.271623 +N 3.468636 0.116031 1.080136 +C 2.401209 0.041492 2.084566 +N 1.078272 0.019582 1.500992 +C 0.582200 -0.552574 0.275520 +N 0.861208 0.268298 -0.865695 +C 1.957749 0.961488 -1.513811 +C -0.394952 0.431001 -1.542825 +O -0.580211 1.094283 -2.618255 +N -1.426887 -0.238962 -0.872053 +C -0.922090 -0.591650 0.426463 +N -1.251290 0.347292 1.465020 +C -0.024096 0.630690 2.135610 +O 0.082323 1.343021 3.174287 +C -2.405375 1.046991 1.996600 +N -3.658649 0.647805 1.386810 +C -4.179860 -0.588594 0.829408 +N -3.763766 -0.773353 -0.535839 +C -2.715383 -0.469392 -1.488247 +C -4.844945 -1.534853 -1.131690 +O -4.775565 -2.505116 -1.912876 +N -6.025656 -0.889967 -0.596628 +C -5.670055 -0.419166 0.732633 +C -6.436845 -1.149958 1.819552 +N -5.854949 1.007143 0.843817 +C -4.670084 1.652304 1.283359 +O -4.565980 2.898369 1.530779 +C -7.072842 1.747216 0.568329 +C -8.222373 0.871138 0.226855 +C -8.348443 -0.240226 -0.575701 +C -7.226678 -0.807368 -1.390651 +C -9.506670 -0.961871 -0.767767 +O -9.702383 -2.032695 -1.522061 +C -9.757556 -3.358804 -1.633472 +C -8.601405 -4.239652 -1.299544 +C -8.168664 -4.149595 0.140081 +S -9.454487 -4.640595 1.270111 +O -10.660713 -3.785959 1.196227 +O -9.764927 -6.113523 1.119152 +O -8.810283 -4.486198 2.834828 +Na -10.362400 -4.562629 4.154799 +C -10.623321 -0.473154 -0.054159 +C -10.559675 0.621223 0.756714 +C -9.371109 1.296406 0.899848 +O -9.294515 2.411428 1.700312 +C -9.654706 3.713837 1.376953 +C -8.982359 4.300030 0.170782 +C -9.558835 5.703878 -0.011622 +S -8.897153 6.513288 -1.435196 +O -9.374550 5.713633 -2.646762 +O -7.409589 6.595016 -1.409923 +O -9.591695 8.053897 -1.545339 +Na -11.582811 7.966683 -1.098996 +C -11.689154 1.048320 1.430828 +C -12.919552 0.399326 1.315206 +C -12.980502 -0.696280 0.497666 +C -11.852620 -1.118108 -0.169632 +C -3.916216 -1.754155 1.746497 +C 6.109914 -1.455665 0.200337 +C 3.566363 -1.894472 -0.399841 +H 7.428407 -4.774642 -4.795617 +H 9.118305 -4.676834 -4.344000 +H 7.253392 -2.361199 -4.846559 +H 8.583124 -2.953896 -5.827240 +H 9.360586 -1.026934 -5.014791 +H 10.265791 -2.344996 -4.336894 +H 6.813673 -0.939389 -2.856142 +H 6.861157 0.815305 -3.115046 +H 6.840904 2.539866 0.081751 +H 7.216199 1.695122 1.634441 +H 11.386384 -1.711509 -2.467264 +H 13.380514 -1.782223 -1.132828 +H 13.441539 -0.656584 1.080756 +H 11.422723 0.469811 1.820838 +H 8.773712 3.156742 2.880365 +H 8.829764 3.306994 1.134849 +H 10.776678 4.344103 2.048073 +H 11.363344 2.940059 1.138023 +H 11.322191 1.783877 3.539738 +H 11.027541 3.374077 4.186332 +H 2.474743 0.898383 2.780487 +H 2.566618 -0.932627 2.621007 +H 0.880008 -1.581387 0.079297 +H 1.964165 2.044681 -1.195704 +H 1.785382 0.926040 -2.604660 +H -1.221625 -1.642307 0.630554 +H -2.308878 2.154993 1.950652 +H -2.463935 0.743644 3.084208 +H -2.582358 -1.296836 -2.222194 +H -2.916845 0.483180 -2.070183 +H -6.253673 -2.228930 1.855562 +H -7.542395 -0.956743 1.644886 +H -6.214589 -0.643025 2.775309 +H -7.352881 2.375081 1.448725 +H -6.838339 2.399425 -0.295949 +H -7.089264 -0.169920 -2.318480 +H -7.457087 -1.798810 -1.792254 +H -10.669194 -3.853006 -1.171161 +H -9.967132 -3.595965 -2.750551 +H -7.744742 -4.153093 -1.967763 +H -8.986172 -5.304381 -1.426403 +H -7.313995 -4.826677 0.295853 +H -7.881191 -3.131868 0.425113 +H -9.472094 4.403102 2.266372 +H -10.771987 3.809683 1.243294 +H -9.054862 3.696734 -0.734803 +H -7.883852 4.471653 0.377106 +H -9.341099 6.312542 0.902974 +H -10.661248 5.668430 -0.115400 +H -11.693009 1.899288 2.103533 +H -13.791158 0.761686 1.855613 +H -13.907843 -1.235329 0.365619 +H -11.953671 -1.965834 -0.802670 +H -3.987483 -2.710972 1.210158 +H -2.883444 -1.637559 2.158326 +H -4.595512 -1.746590 2.637328 +H 5.517423 -2.225753 0.711880 +H 6.752570 -1.871439 -0.583434 +H 6.855292 -1.133026 1.008061 +H 3.125128 -2.412193 0.477897 +H 2.765688 -1.972245 -1.211911 +H 4.405578 -2.456021 -0.876656 diff --git a/structures_3d/VWYAUGYWGHKEBS-UHFFFAOYSA-N.pdb b/structures_3d/VWYAUGYWGHKEBS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..430d03f67a6d150a5fb99c1476cc54cacad85d57 --- /dev/null +++ b/structures_3d/VWYAUGYWGHKEBS-UHFFFAOYSA-N.pdb @@ -0,0 +1,70 @@ +HETATM 1 O1 UNL 1 6.277 -0.775 -1.255 1.00 0.00 O +HETATM 2 C1 UNL 1 4.968 -0.415 -1.064 1.00 0.00 C +HETATM 3 C2 UNL 1 4.369 -0.336 0.196 1.00 0.00 C +HETATM 4 O2 UNL 1 5.044 -0.587 1.365 1.00 0.00 O +HETATM 5 C3 UNL 1 6.461 -0.574 1.159 1.00 0.00 C +HETATM 6 C4 UNL 1 6.829 -1.376 -0.078 1.00 0.00 C +HETATM 7 C5 UNL 1 3.021 0.003 0.312 1.00 0.00 C +HETATM 8 C6 UNL 1 2.262 0.296 -0.832 1.00 0.00 C +HETATM 9 C7 UNL 1 2.883 0.244 -2.090 1.00 0.00 C +HETATM 10 C8 UNL 1 4.230 -0.110 -2.205 1.00 0.00 C +HETATM 11 C9 UNL 1 0.833 0.671 -0.717 1.00 0.00 C +HETATM 12 C10 UNL 1 0.383 1.995 -1.232 1.00 0.00 C +HETATM 13 O3 UNL 1 -0.981 2.258 -1.199 1.00 0.00 O +HETATM 14 C11 UNL 1 -1.896 1.378 -0.598 1.00 0.00 C +HETATM 15 C12 UNL 1 -3.224 1.800 -0.543 1.00 0.00 C +HETATM 16 C13 UNL 1 -4.177 0.995 0.079 1.00 0.00 C +HETATM 17 C14 UNL 1 -3.787 -0.233 0.659 1.00 0.00 C +HETATM 18 C15 UNL 1 -2.435 -0.625 0.583 1.00 0.00 C +HETATM 19 C16 UNL 1 -1.477 0.166 -0.067 1.00 0.00 C +HETATM 20 C17 UNL 1 -0.061 -0.192 -0.197 1.00 0.00 C +HETATM 21 O4 UNL 1 0.311 -1.462 0.210 1.00 0.00 O +HETATM 22 C18 UNL 1 -4.840 -1.080 1.355 1.00 0.00 C +HETATM 23 C19 UNL 1 -4.391 -2.410 1.947 1.00 0.00 C +HETATM 24 O5 UNL 1 -5.507 1.311 0.190 1.00 0.00 O +HETATM 25 C20 UNL 1 -5.940 2.543 -0.375 1.00 0.00 C +HETATM 26 O6 UNL 1 1.162 2.822 -1.696 1.00 0.00 O +HETATM 27 H1 UNL 1 6.929 -1.010 2.046 1.00 0.00 H +HETATM 28 H2 UNL 1 6.792 0.469 1.075 1.00 0.00 H +HETATM 29 H3 UNL 1 6.464 -2.409 -0.010 1.00 0.00 H +HETATM 30 H4 UNL 1 7.916 -1.406 -0.200 1.00 0.00 H +HETATM 31 H5 UNL 1 2.568 0.044 1.299 1.00 0.00 H +HETATM 32 H6 UNL 1 2.325 0.483 -2.993 1.00 0.00 H +HETATM 33 H7 UNL 1 4.700 -0.151 -3.184 1.00 0.00 H +HETATM 34 H8 UNL 1 -3.474 2.759 -0.984 1.00 0.00 H +HETATM 35 H9 UNL 1 -2.124 -1.550 1.060 1.00 0.00 H +HETATM 36 H10 UNL 1 -0.397 -2.083 -0.031 1.00 0.00 H +HETATM 37 H11 UNL 1 -5.275 -0.483 2.166 1.00 0.00 H +HETATM 38 H12 UNL 1 -5.638 -1.292 0.633 1.00 0.00 H +HETATM 39 H13 UNL 1 -3.634 -2.266 2.725 1.00 0.00 H +HETATM 40 H14 UNL 1 -5.244 -2.923 2.405 1.00 0.00 H +HETATM 41 H15 UNL 1 -3.979 -3.071 1.177 1.00 0.00 H +HETATM 42 H16 UNL 1 -5.776 2.560 -1.457 1.00 0.00 H +HETATM 43 H17 UNL 1 -7.017 2.629 -0.200 1.00 0.00 H +HETATM 44 H18 UNL 1 -5.455 3.393 0.115 1.00 0.00 H +CONECT 1 2 6 +CONECT 2 3 3 10 +CONECT 3 4 7 +CONECT 4 5 +CONECT 5 6 27 28 +CONECT 6 29 30 +CONECT 7 8 8 31 +CONECT 8 9 11 +CONECT 9 10 10 32 +CONECT 10 33 +CONECT 11 12 20 20 +CONECT 12 13 26 26 +CONECT 13 14 +CONECT 14 15 15 19 +CONECT 15 16 34 +CONECT 16 17 17 24 +CONECT 17 18 22 +CONECT 18 19 19 35 +CONECT 19 20 +CONECT 20 21 +CONECT 21 36 +CONECT 22 23 37 38 +CONECT 23 39 40 41 +CONECT 24 25 +CONECT 25 42 43 44 +END diff --git a/structures_3d/VWYAUGYWGHKEBS-UHFFFAOYSA-N.sdf b/structures_3d/VWYAUGYWGHKEBS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3ded7974614a9502d316a7351efa399aadee7d38 --- /dev/null +++ b/structures_3d/VWYAUGYWGHKEBS-UHFFFAOYSA-N.sdf @@ -0,0 +1,96 @@ + + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + 6.2774 -0.7752 -1.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9678 -0.4150 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3691 -0.3362 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0438 -0.5868 1.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4609 -0.5737 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8292 -1.3762 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0211 0.0033 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2620 0.2964 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8831 0.2442 -2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2304 -0.1097 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8329 0.6707 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3826 1.9950 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9809 2.2582 -1.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8955 1.3776 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2235 1.8005 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1768 0.9952 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7874 -0.2329 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4346 -0.6251 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4771 0.1664 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0610 -0.1921 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3106 -1.4619 0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8397 -1.0796 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3910 -2.4104 1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5068 1.3111 0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9401 2.5425 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1617 2.8216 -1.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9289 -1.0105 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7923 0.4688 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4644 -2.4087 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9165 -1.4060 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5683 0.0439 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3247 0.4829 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7003 -0.1514 -3.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4743 2.7588 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1244 -1.5499 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3970 -2.0831 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2752 -0.4827 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6384 -1.2916 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6336 -2.2665 2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2438 -2.9226 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9789 -3.0713 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7762 2.5600 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0169 2.6289 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4546 3.3932 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 3 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 17 22 1 0 + 22 23 1 0 + 16 24 1 0 + 24 25 1 0 + 12 26 2 0 + 6 1 1 0 + 19 14 1 0 + 10 2 1 0 + 11 20 2 0 + 5 27 1 0 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 7 31 1 0 + 9 32 1 0 + 10 33 1 0 + 15 34 1 0 + 18 35 1 0 + 21 36 1 0 + 22 37 1 0 + 22 38 1 0 + 23 39 1 0 + 23 40 1 0 + 23 41 1 0 + 25 42 1 0 + 25 43 1 0 + 25 44 1 0 +M END diff --git a/structures_3d/VWYAUGYWGHKEBS-UHFFFAOYSA-N.xyz b/structures_3d/VWYAUGYWGHKEBS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..33d64182eba726435b79576e1cd904961b64f1ad --- /dev/null +++ b/structures_3d/VWYAUGYWGHKEBS-UHFFFAOYSA-N.xyz @@ -0,0 +1,46 @@ +44 + +O 6.277390 -0.775178 -1.254943 +C 4.967839 -0.414957 -1.064447 +C 4.369127 -0.336240 0.196178 +O 5.043842 -0.586763 1.364661 +C 6.460857 -0.573701 1.158621 +C 6.829196 -1.376218 -0.078102 +C 3.021150 0.003329 0.311741 +C 2.261971 0.296356 -0.832009 +C 2.883097 0.244197 -2.089924 +C 4.230439 -0.109735 -2.204969 +C 0.832851 0.670671 -0.717027 +C 0.382584 1.994984 -1.232002 +O -0.980944 2.258226 -1.199129 +C -1.895523 1.377604 -0.597789 +C -3.223518 1.800454 -0.543273 +C -4.176842 0.995177 0.079205 +C -3.787362 -0.232875 0.659203 +C -2.434645 -0.625144 0.583297 +C -1.477123 0.166359 -0.066859 +C -0.061047 -0.192080 -0.196723 +O 0.310564 -1.461871 0.209860 +C -4.839732 -1.079560 1.355028 +C -4.391003 -2.410441 1.947202 +O -5.506754 1.311063 0.189826 +C -5.940077 2.542525 -0.374650 +O 1.161731 2.821581 -1.696192 +H 6.928850 -1.010473 2.046379 +H 6.792307 0.468829 1.075241 +H 6.464360 -2.408656 -0.010303 +H 7.916480 -1.405953 -0.199915 +H 2.568303 0.043898 1.299383 +H 2.324675 0.482888 -2.992719 +H 4.700333 -0.151397 -3.183532 +H -3.474348 2.758800 -0.984055 +H -2.124448 -1.549944 1.060210 +H -0.396961 -2.083143 -0.031155 +H -5.275198 -0.482746 2.166409 +H -5.638402 -1.291581 0.632905 +H -3.633620 -2.266490 2.724787 +H -5.243776 -2.922599 2.404999 +H -3.978936 -3.071315 1.177468 +H -5.776200 2.560006 -1.457114 +H -7.016870 2.628912 -0.200116 +H -5.454617 3.393200 0.114768 diff --git a/structures_3d/VXJQMUVCYYQABO-UHFFFAOYSA-N.pdb b/structures_3d/VXJQMUVCYYQABO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f5785534511eb86e63893cf9e14fc523ca976fc --- /dev/null +++ b/structures_3d/VXJQMUVCYYQABO-UHFFFAOYSA-N.pdb @@ -0,0 +1,99 @@ +HETATM 1 C1 UNL 1 -1.150 0.166 0.263 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.717 -0.741 1.241 1.00 0.00 C +HETATM 3 C3 UNL 1 0.643 -0.873 1.562 1.00 0.00 C +HETATM 4 C4 UNL 1 1.620 -0.100 0.918 1.00 0.00 C +HETATM 5 C5 UNL 1 1.187 0.809 -0.059 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.173 0.939 -0.381 1.00 0.00 C +HETATM 7 C7 UNL 1 3.049 -0.238 1.252 1.00 0.00 C +HETATM 8 C8 UNL 1 3.827 0.874 1.589 1.00 0.00 C +HETATM 9 C9 UNL 1 5.178 0.723 1.897 1.00 0.00 C +HETATM 10 N1 UNL 1 5.761 -0.497 1.864 1.00 0.00 N1+ +HETATM 11 C10 UNL 1 5.033 -1.594 1.554 1.00 0.00 C +HETATM 12 C11 UNL 1 3.680 -1.486 1.243 1.00 0.00 C +HETATM 13 C12 UNL 1 7.200 -0.641 2.204 1.00 0.00 C +HETATM 14 C13 UNL 1 8.040 -0.856 0.947 1.00 0.00 C +HETATM 15 C14 UNL 1 8.084 0.374 0.037 1.00 0.00 C +HETATM 16 C15 UNL 1 8.907 0.159 -1.238 1.00 0.00 C +HETATM 17 C16 UNL 1 10.388 -0.167 -1.030 1.00 0.00 C +HETATM 18 C17 UNL 1 11.149 0.913 -0.276 1.00 0.00 C +HETATM 19 C18 UNL 1 -2.578 0.302 -0.075 1.00 0.00 C +HETATM 20 C19 UNL 1 -3.023 0.218 -1.399 1.00 0.00 C +HETATM 21 C20 UNL 1 -4.376 0.350 -1.699 1.00 0.00 C +HETATM 22 N2 UNL 1 -5.282 0.562 -0.718 1.00 0.00 N1+ +HETATM 23 C21 UNL 1 -4.887 0.650 0.572 1.00 0.00 C +HETATM 24 C22 UNL 1 -3.543 0.521 0.913 1.00 0.00 C +HETATM 25 C23 UNL 1 -6.720 0.709 -1.061 1.00 0.00 C +HETATM 26 C24 UNL 1 -7.392 -0.657 -0.992 1.00 0.00 C +HETATM 27 C25 UNL 1 -8.849 -0.639 -1.464 1.00 0.00 C +HETATM 28 C26 UNL 1 -9.772 0.170 -0.549 1.00 0.00 C +HETATM 29 C27 UNL 1 -11.226 0.195 -1.027 1.00 0.00 C +HETATM 30 C28 UNL 1 -11.913 -1.160 -0.961 1.00 0.00 C +HETATM 31 H1 UNL 1 -1.433 -1.373 1.765 1.00 0.00 H +HETATM 32 H2 UNL 1 0.923 -1.587 2.335 1.00 0.00 H +HETATM 33 H3 UNL 1 1.905 1.427 -0.596 1.00 0.00 H +HETATM 34 H4 UNL 1 -0.455 1.666 -1.141 1.00 0.00 H +HETATM 35 H5 UNL 1 3.384 1.868 1.627 1.00 0.00 H +HETATM 36 H6 UNL 1 5.799 1.574 2.163 1.00 0.00 H +HETATM 37 H7 UNL 1 5.544 -2.553 1.552 1.00 0.00 H +HETATM 38 H8 UNL 1 3.124 -2.385 0.980 1.00 0.00 H +HETATM 39 H9 UNL 1 7.522 0.248 2.757 1.00 0.00 H +HETATM 40 H10 UNL 1 7.280 -1.501 2.879 1.00 0.00 H +HETATM 41 H11 UNL 1 9.056 -1.108 1.269 1.00 0.00 H +HETATM 42 H12 UNL 1 7.661 -1.715 0.381 1.00 0.00 H +HETATM 43 H13 UNL 1 8.470 1.236 0.593 1.00 0.00 H +HETATM 44 H14 UNL 1 7.066 0.636 -0.272 1.00 0.00 H +HETATM 45 H15 UNL 1 8.452 -0.651 -1.822 1.00 0.00 H +HETATM 46 H16 UNL 1 8.829 1.063 -1.855 1.00 0.00 H +HETATM 47 H17 UNL 1 10.853 -0.295 -2.016 1.00 0.00 H +HETATM 48 H18 UNL 1 10.500 -1.125 -0.511 1.00 0.00 H +HETATM 49 H19 UNL 1 11.034 1.887 -0.762 1.00 0.00 H +HETATM 50 H20 UNL 1 10.803 0.998 0.758 1.00 0.00 H +HETATM 51 H21 UNL 1 12.216 0.672 -0.250 1.00 0.00 H +HETATM 52 H22 UNL 1 -2.317 0.037 -2.209 1.00 0.00 H +HETATM 53 H23 UNL 1 -4.744 0.281 -2.720 1.00 0.00 H +HETATM 54 H24 UNL 1 -5.654 0.822 1.323 1.00 0.00 H +HETATM 55 H25 UNL 1 -3.253 0.606 1.960 1.00 0.00 H +HETATM 56 H26 UNL 1 -7.153 1.425 -0.354 1.00 0.00 H +HETATM 57 H27 UNL 1 -6.784 1.145 -2.064 1.00 0.00 H +HETATM 58 H28 UNL 1 -7.339 -1.050 0.031 1.00 0.00 H +HETATM 59 H29 UNL 1 -6.836 -1.365 -1.619 1.00 0.00 H +HETATM 60 H30 UNL 1 -8.898 -0.243 -2.486 1.00 0.00 H +HETATM 61 H31 UNL 1 -9.196 -1.677 -1.510 1.00 0.00 H +HETATM 62 H32 UNL 1 -9.726 -0.232 0.471 1.00 0.00 H +HETATM 63 H33 UNL 1 -9.421 1.207 -0.497 1.00 0.00 H +HETATM 64 H34 UNL 1 -11.275 0.580 -2.052 1.00 0.00 H +HETATM 65 H35 UNL 1 -11.784 0.898 -0.398 1.00 0.00 H +HETATM 66 H36 UNL 1 -11.472 -1.869 -1.667 1.00 0.00 H +HETATM 67 H37 UNL 1 -11.848 -1.586 0.045 1.00 0.00 H +HETATM 68 H38 UNL 1 -12.973 -1.055 -1.216 1.00 0.00 H +CONECT 1 2 6 6 19 +CONECT 2 3 3 31 +CONECT 3 4 32 +CONECT 4 5 5 7 +CONECT 5 6 33 +CONECT 6 34 +CONECT 7 8 8 12 +CONECT 8 9 35 +CONECT 9 10 10 36 +CONECT 10 11 13 +CONECT 11 12 12 37 +CONECT 12 38 +CONECT 13 14 39 40 +CONECT 14 15 41 42 +CONECT 15 16 43 44 +CONECT 16 17 45 46 +CONECT 17 18 47 48 +CONECT 18 49 50 51 +CONECT 19 20 20 24 +CONECT 20 21 52 +CONECT 21 22 22 53 +CONECT 22 23 25 +CONECT 23 24 24 54 +CONECT 24 55 +CONECT 25 26 56 57 +CONECT 26 27 58 59 +CONECT 27 28 60 61 +CONECT 28 29 62 63 +CONECT 29 30 64 65 +CONECT 30 66 67 68 +END diff --git a/structures_3d/VXJQMUVCYYQABO-UHFFFAOYSA-N.sdf b/structures_3d/VXJQMUVCYYQABO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..309f6b04f21ec836b48807954d50260d9550d625 --- /dev/null +++ b/structures_3d/VXJQMUVCYYQABO-UHFFFAOYSA-N.sdf @@ -0,0 +1,144 @@ + + RDKit 3D + + 68 70 0 0 0 0 0 0 0 0999 V2000 + -1.1504 0.1662 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7170 -0.7415 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6426 -0.8726 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6200 -0.0996 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1865 0.8094 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1726 0.9391 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0486 -0.2379 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8274 0.8736 1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1776 0.7230 1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7605 -0.4967 1.8639 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0329 -1.5941 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6799 -1.4857 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1998 -0.6405 2.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0397 -0.8563 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0843 0.3743 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9073 0.1591 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3882 -0.1666 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1485 0.9131 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5783 0.3024 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0227 0.2185 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3762 0.3499 -1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2819 0.5622 -0.7182 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8874 0.6496 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5433 0.5207 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7203 0.7094 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3925 -0.6574 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8488 -0.6392 -1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7715 0.1696 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2257 0.1953 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9131 -1.1597 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4327 -1.3734 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9230 -1.5868 2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9046 1.4271 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4547 1.6662 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3843 1.8680 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7986 1.5741 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5437 -2.5533 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1244 -2.3852 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5216 0.2481 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2797 -1.5006 2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0558 -1.1085 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6615 -1.7153 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4695 1.2362 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0657 0.6361 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4521 -0.6508 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8288 1.0632 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8529 -0.2951 -2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5003 -1.1246 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0336 1.8872 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8031 0.9983 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2161 0.6717 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3174 0.0365 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7439 0.2813 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6537 0.8216 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2532 0.6056 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1527 1.4247 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7836 1.1448 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3392 -1.0495 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8362 -1.3649 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8983 -0.2429 -2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1962 -1.6774 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7264 -0.2319 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4209 1.2066 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2752 0.5803 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7844 0.8982 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4724 -1.8689 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8475 -1.5856 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9727 -1.0554 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 10 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 1 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 22 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 6 1 2 0 + 12 7 1 0 + 24 19 1 0 + 2 31 1 0 + 3 32 1 0 + 5 33 1 0 + 6 34 1 0 + 8 35 1 0 + 9 36 1 0 + 11 37 1 0 + 12 38 1 0 + 13 39 1 0 + 13 40 1 0 + 14 41 1 0 + 14 42 1 0 + 15 43 1 0 + 15 44 1 0 + 16 45 1 0 + 16 46 1 0 + 17 47 1 0 + 17 48 1 0 + 18 49 1 0 + 18 50 1 0 + 18 51 1 0 + 20 52 1 0 + 21 53 1 0 + 23 54 1 0 + 24 55 1 0 + 25 56 1 0 + 25 57 1 0 + 26 58 1 0 + 26 59 1 0 + 27 60 1 0 + 27 61 1 0 + 28 62 1 0 + 28 63 1 0 + 29 64 1 0 + 29 65 1 0 + 30 66 1 0 + 30 67 1 0 + 30 68 1 0 +M CHG 2 10 1 22 1 +M END diff --git a/structures_3d/VXJQMUVCYYQABO-UHFFFAOYSA-N.xyz b/structures_3d/VXJQMUVCYYQABO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b25035171ccb6af2810ad2e3f4038d1fcf0ec940 --- /dev/null +++ b/structures_3d/VXJQMUVCYYQABO-UHFFFAOYSA-N.xyz @@ -0,0 +1,70 @@ +68 + +C -1.150359 0.166191 0.263337 +C -0.716957 -0.741467 1.241254 +C 0.642571 -0.872617 1.561769 +C 1.619951 -0.099566 0.917835 +C 1.186533 0.809398 -0.058805 +C -0.172643 0.939104 -0.380671 +C 3.048578 -0.237898 1.251873 +C 3.827372 0.873578 1.589412 +C 5.177560 0.723020 1.896514 +N 5.760522 -0.496718 1.863910 +C 5.032906 -1.594067 1.553734 +C 3.679923 -1.485686 1.243012 +C 7.199820 -0.640529 2.203763 +C 8.039732 -0.856251 0.946768 +C 8.084277 0.374341 0.037005 +C 8.907287 0.159149 -1.238052 +C 10.388229 -0.166610 -1.030212 +C 11.148513 0.913057 -0.276188 +C -2.578331 0.302396 -0.075461 +C -3.022741 0.218479 -1.399246 +C -4.376244 0.349881 -1.699417 +N -5.281927 0.562187 -0.718214 +C -4.887405 0.649594 0.572147 +C -3.543264 0.520739 0.913454 +C -6.720257 0.709416 -1.060958 +C -7.392466 -0.657366 -0.991925 +C -8.848825 -0.639219 -1.464384 +C -9.771506 0.169642 -0.548622 +C -11.225741 0.195324 -1.026894 +C -11.913133 -1.159671 -0.960985 +H -1.432729 -1.373422 1.765201 +H 0.923043 -1.586831 2.334753 +H 1.904644 1.427096 -0.596414 +H -0.454728 1.666176 -1.140976 +H 3.384312 1.868020 1.627411 +H 5.798568 1.574099 2.162722 +H 5.543684 -2.553293 1.551857 +H 3.124429 -2.385173 0.980462 +H 7.521575 0.248116 2.757430 +H 7.279736 -1.500635 2.878871 +H 9.055829 -1.108477 1.269252 +H 7.661497 -1.715273 0.380949 +H 8.469524 1.236247 0.593329 +H 7.065716 0.636148 -0.271968 +H 8.452092 -0.650842 -1.821742 +H 8.828834 1.063234 -1.854975 +H 10.852880 -0.295100 -2.015627 +H 10.500298 -1.124622 -0.511084 +H 11.033647 1.887223 -0.762128 +H 10.803105 0.998286 0.758415 +H 12.216077 0.671687 -0.250121 +H -2.317436 0.036545 -2.209270 +H -4.743853 0.281310 -2.719798 +H -5.653742 0.821582 1.323332 +H -3.253231 0.605588 1.960058 +H -7.152735 1.424704 -0.353769 +H -6.783599 1.144831 -2.064420 +H -7.339220 -1.049513 0.030989 +H -6.836177 -1.364874 -1.619460 +H -8.898338 -0.242901 -2.485702 +H -9.196239 -1.677392 -1.509733 +H -9.726365 -0.231874 0.471083 +H -9.420863 1.206579 -0.496864 +H -11.275169 0.580293 -2.051798 +H -11.784387 0.898206 -0.397793 +H -11.472405 -1.868939 -1.667423 +H -11.847513 -1.585619 0.045129 +H -12.972738 -1.055431 -1.215931 diff --git a/structures_3d/VXVMYUHLZXHUHQ-UHFFFAOYSA-J.pdb b/structures_3d/VXVMYUHLZXHUHQ-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..15fda96d35bff40817260b5242d39c0207182a32 --- /dev/null +++ b/structures_3d/VXVMYUHLZXHUHQ-UHFFFAOYSA-J.pdb @@ -0,0 +1,145 @@ +HETATM 1 C1 UNL 1 5.677 4.361 -1.426 1.00 0.00 C +HETATM 2 C2 UNL 1 6.452 3.273 -1.000 1.00 0.00 C +HETATM 3 C3 UNL 1 6.649 3.020 0.365 1.00 0.00 C +HETATM 4 C4 UNL 1 6.072 3.900 1.293 1.00 0.00 C +HETATM 5 C5 UNL 1 5.295 4.987 0.867 1.00 0.00 C +HETATM 6 C6 UNL 1 5.077 5.225 -0.498 1.00 0.00 C +HETATM 7 C7 UNL 1 4.176 6.357 -0.957 1.00 0.00 C +HETATM 8 N1 UNL 1 2.767 5.874 -1.012 1.00 0.00 N1+ +HETATM 9 C8 UNL 1 1.966 6.003 0.070 1.00 0.00 C +HETATM 10 C9 UNL 1 0.707 5.404 0.096 1.00 0.00 C +HETATM 11 C10 UNL 1 0.244 4.670 -1.002 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.016 3.901 -0.945 1.00 0.00 C +HETATM 13 C12 UNL 1 -1.282 3.047 0.136 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.429 2.240 0.167 1.00 0.00 C +HETATM 15 C14 UNL 1 -3.361 2.252 -0.883 1.00 0.00 C +HETATM 16 C15 UNL 1 -4.512 1.325 -0.875 1.00 0.00 C +HETATM 17 C16 UNL 1 -4.799 0.517 -1.981 1.00 0.00 C +HETATM 18 C17 UNL 1 -5.798 -0.453 -1.910 1.00 0.00 C +HETATM 19 N2 UNL 1 -6.496 -0.641 -0.767 1.00 0.00 N1+ +HETATM 20 C18 UNL 1 -6.309 0.183 0.289 1.00 0.00 C +HETATM 21 C19 UNL 1 -5.319 1.165 0.256 1.00 0.00 C +HETATM 22 C20 UNL 1 -7.425 -1.800 -0.650 1.00 0.00 C +HETATM 23 C21 UNL 1 -6.649 -3.020 -0.188 1.00 0.00 C +HETATM 24 C22 UNL 1 -6.452 -3.273 1.178 1.00 0.00 C +HETATM 25 C23 UNL 1 -5.678 -4.361 1.604 1.00 0.00 C +HETATM 26 C24 UNL 1 -5.077 -5.225 0.676 1.00 0.00 C +HETATM 27 C25 UNL 1 -4.175 -6.357 1.135 1.00 0.00 C +HETATM 28 N3 UNL 1 -2.767 -5.874 1.191 1.00 0.00 N1+ +HETATM 29 C26 UNL 1 -1.965 -6.004 0.109 1.00 0.00 C +HETATM 30 C27 UNL 1 -0.706 -5.405 0.083 1.00 0.00 C +HETATM 31 C28 UNL 1 -0.244 -4.670 1.181 1.00 0.00 C +HETATM 32 C29 UNL 1 1.016 -3.901 1.124 1.00 0.00 C +HETATM 33 C30 UNL 1 1.282 -3.047 0.043 1.00 0.00 C +HETATM 34 C31 UNL 1 2.429 -2.240 0.012 1.00 0.00 C +HETATM 35 C32 UNL 1 3.361 -2.252 1.061 1.00 0.00 C +HETATM 36 C33 UNL 1 4.512 -1.325 1.054 1.00 0.00 C +HETATM 37 C34 UNL 1 5.319 -1.166 -0.078 1.00 0.00 C +HETATM 38 C35 UNL 1 6.309 -0.184 -0.111 1.00 0.00 C +HETATM 39 N4 UNL 1 6.496 0.641 0.945 1.00 0.00 N1+ +HETATM 40 C36 UNL 1 7.425 1.800 0.827 1.00 0.00 C +HETATM 41 C37 UNL 1 5.797 0.453 2.087 1.00 0.00 C +HETATM 42 C38 UNL 1 4.799 -0.517 2.159 1.00 0.00 C +HETATM 43 C39 UNL 1 3.116 -3.132 2.125 1.00 0.00 C +HETATM 44 C40 UNL 1 1.965 -3.942 2.156 1.00 0.00 C +HETATM 45 C41 UNL 1 -1.063 -4.638 2.315 1.00 0.00 C +HETATM 46 C42 UNL 1 -2.315 -5.250 2.303 1.00 0.00 C +HETATM 47 C43 UNL 1 -5.294 -4.987 -0.689 1.00 0.00 C +HETATM 48 C44 UNL 1 -6.071 -3.900 -1.115 1.00 0.00 C +HETATM 49 C45 UNL 1 -3.116 3.133 -1.947 1.00 0.00 C +HETATM 50 C46 UNL 1 -1.965 3.942 -1.977 1.00 0.00 C +HETATM 51 C47 UNL 1 1.062 4.639 -2.136 1.00 0.00 C +HETATM 52 C48 UNL 1 2.314 5.251 -2.124 1.00 0.00 C +HETATM 53 H1 UNL 1 5.565 4.527 -2.498 1.00 0.00 H +HETATM 54 H2 UNL 1 6.909 2.637 -1.759 1.00 0.00 H +HETATM 55 H3 UNL 1 6.227 3.765 2.363 1.00 0.00 H +HETATM 56 H4 UNL 1 4.878 5.652 1.624 1.00 0.00 H +HETATM 57 H5 UNL 1 4.224 7.212 -0.272 1.00 0.00 H +HETATM 58 H6 UNL 1 4.453 6.717 -1.954 1.00 0.00 H +HETATM 59 H7 UNL 1 2.350 6.557 0.922 1.00 0.00 H +HETATM 60 H8 UNL 1 0.094 5.504 0.992 1.00 0.00 H +HETATM 61 H9 UNL 1 -0.582 2.970 0.966 1.00 0.00 H +HETATM 62 H10 UNL 1 -2.564 1.576 1.019 1.00 0.00 H +HETATM 63 H11 UNL 1 -4.220 0.608 -2.899 1.00 0.00 H +HETATM 64 H12 UNL 1 -6.015 -1.107 -2.749 1.00 0.00 H +HETATM 65 H13 UNL 1 -6.929 0.031 1.169 1.00 0.00 H +HETATM 66 H14 UNL 1 -5.174 1.797 1.132 1.00 0.00 H +HETATM 67 H15 UNL 1 -8.221 -1.539 0.057 1.00 0.00 H +HETATM 68 H16 UNL 1 -7.893 -1.964 -1.627 1.00 0.00 H +HETATM 69 H17 UNL 1 -6.911 -2.638 1.936 1.00 0.00 H +HETATM 70 H18 UNL 1 -5.566 -4.527 2.676 1.00 0.00 H +HETATM 71 H19 UNL 1 -4.453 -6.717 2.132 1.00 0.00 H +HETATM 72 H20 UNL 1 -4.224 -7.212 0.451 1.00 0.00 H +HETATM 73 H21 UNL 1 -2.349 -6.559 -0.743 1.00 0.00 H +HETATM 74 H22 UNL 1 -0.094 -5.505 -0.812 1.00 0.00 H +HETATM 75 H23 UNL 1 0.582 -2.970 -0.787 1.00 0.00 H +HETATM 76 H24 UNL 1 2.564 -1.576 -0.840 1.00 0.00 H +HETATM 77 H25 UNL 1 5.174 -1.798 -0.954 1.00 0.00 H +HETATM 78 H26 UNL 1 6.929 -0.032 -0.990 1.00 0.00 H +HETATM 79 H27 UNL 1 8.221 1.538 0.120 1.00 0.00 H +HETATM 80 H28 UNL 1 7.893 1.964 1.805 1.00 0.00 H +HETATM 81 H29 UNL 1 6.015 1.108 2.927 1.00 0.00 H +HETATM 82 H30 UNL 1 4.220 -0.607 3.077 1.00 0.00 H +HETATM 83 H31 UNL 1 3.819 -3.208 2.955 1.00 0.00 H +HETATM 84 H32 UNL 1 1.828 -4.608 3.008 1.00 0.00 H +HETATM 85 H33 UNL 1 -0.750 -4.100 3.209 1.00 0.00 H +HETATM 86 H34 UNL 1 -2.974 -5.211 3.165 1.00 0.00 H +HETATM 87 H35 UNL 1 -4.877 -5.651 -1.446 1.00 0.00 H +HETATM 88 H36 UNL 1 -6.225 -3.764 -2.186 1.00 0.00 H +HETATM 89 H37 UNL 1 -3.819 3.208 -2.776 1.00 0.00 H +HETATM 90 H38 UNL 1 -1.829 4.608 -2.829 1.00 0.00 H +HETATM 91 H39 UNL 1 0.749 4.101 -3.031 1.00 0.00 H +HETATM 92 H40 UNL 1 2.974 5.212 -2.987 1.00 0.00 H +CONECT 1 2 2 6 53 +CONECT 2 3 54 +CONECT 3 4 4 40 +CONECT 4 5 55 +CONECT 5 6 6 56 +CONECT 6 7 +CONECT 7 8 57 58 +CONECT 8 9 9 52 +CONECT 9 10 59 +CONECT 10 11 11 60 +CONECT 11 12 51 +CONECT 12 13 50 50 +CONECT 13 14 14 61 +CONECT 14 15 62 +CONECT 15 16 49 49 +CONECT 16 17 17 21 +CONECT 17 18 63 +CONECT 18 19 19 64 +CONECT 19 20 22 +CONECT 20 21 21 65 +CONECT 21 66 +CONECT 22 23 67 68 +CONECT 23 24 48 48 +CONECT 24 25 25 69 +CONECT 25 26 70 +CONECT 26 27 47 47 +CONECT 27 28 71 72 +CONECT 28 29 29 46 +CONECT 29 30 73 +CONECT 30 31 31 74 +CONECT 31 32 45 +CONECT 32 33 44 44 +CONECT 33 34 34 75 +CONECT 34 35 76 +CONECT 35 36 43 43 +CONECT 36 37 37 42 +CONECT 37 38 77 +CONECT 38 39 39 78 +CONECT 39 40 41 +CONECT 40 79 80 +CONECT 41 42 42 81 +CONECT 42 82 +CONECT 43 44 83 +CONECT 44 84 +CONECT 45 46 46 85 +CONECT 46 86 +CONECT 47 48 87 +CONECT 48 88 +CONECT 49 50 89 +CONECT 50 90 +CONECT 51 52 52 91 +CONECT 52 92 +END diff --git a/structures_3d/VXVMYUHLZXHUHQ-UHFFFAOYSA-J.sdf b/structures_3d/VXVMYUHLZXHUHQ-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0a76c4ae72d074f26fdf857006a7dc754900cdf8 --- /dev/null +++ b/structures_3d/VXVMYUHLZXHUHQ-UHFFFAOYSA-J.sdf @@ -0,0 +1,198 @@ + + RDKit 3D + + 92100 0 0 0 0 0 0 0 0999 V2000 + 5.6770 4.3611 -1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4518 3.2727 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6493 3.0197 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0716 3.8999 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2952 4.9871 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0767 5.2253 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1755 6.3572 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7670 5.8737 -1.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9657 6.0034 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7069 5.4042 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2441 4.6701 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0162 3.9014 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2824 3.0467 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4291 2.2401 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3613 2.2519 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5117 1.3251 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7993 0.5173 -1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7975 -0.4527 -1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4962 -0.6407 -0.7667 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3087 0.1834 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3191 1.1651 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4251 -1.8001 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6492 -3.0199 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4524 -3.2732 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6776 -4.3614 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0766 -5.2254 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1755 -6.3572 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7670 -5.8736 1.1909 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9652 -6.0040 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7065 -5.4047 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2442 -4.6699 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0161 -3.9011 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2822 -3.0466 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4289 -2.2401 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3611 -2.2518 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5117 -1.3250 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3192 -1.1656 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3089 -0.1840 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4963 0.6405 0.9445 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4252 1.7998 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7974 0.4531 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7991 -0.5168 2.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1157 -3.1323 2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9651 -3.9415 2.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0626 -4.6382 2.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3146 -5.2504 2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2944 -4.9869 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0708 -3.8998 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1158 3.1326 -1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9653 3.9419 -1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0621 4.6390 -2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3141 5.2512 -2.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5652 4.5267 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9094 2.6368 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2268 3.7647 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8782 5.6515 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2237 7.2115 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4533 6.7172 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3495 6.5574 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0945 5.5040 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5822 2.9704 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5640 1.5763 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2201 0.6078 -2.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0147 -1.1073 -2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9289 0.0308 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1742 1.7970 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2208 -1.5388 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8926 -1.9642 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9106 -2.6375 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5663 -4.5272 2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4534 -6.7171 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2235 -7.2116 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3487 -6.5586 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0936 -5.5051 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5820 -2.9704 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5639 -1.5764 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1742 -1.7978 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9292 -0.0318 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2207 1.5384 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8931 1.9639 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0145 1.1080 2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2198 -0.6069 3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8188 -3.2078 2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8284 -4.6077 3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7499 -4.1001 3.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9744 -5.2112 3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8767 -5.6511 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2253 -3.7645 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8189 3.2083 -2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8286 4.6082 -2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7490 4.1014 -3.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9736 5.2123 -2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 19 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 39 41 1 0 + 41 42 2 0 + 35 43 2 0 + 43 44 1 0 + 31 45 1 0 + 45 46 2 0 + 26 47 2 0 + 47 48 1 0 + 15 49 2 0 + 49 50 1 0 + 11 51 1 0 + 51 52 2 0 + 6 1 1 0 + 52 8 1 0 + 40 3 1 0 + 50 12 2 0 + 21 16 1 0 + 48 23 2 0 + 46 28 1 0 + 44 32 2 0 + 42 36 1 0 + 1 53 1 0 + 2 54 1 0 + 4 55 1 0 + 5 56 1 0 + 7 57 1 0 + 7 58 1 0 + 9 59 1 0 + 10 60 1 0 + 13 61 1 0 + 14 62 1 0 + 17 63 1 0 + 18 64 1 0 + 20 65 1 0 + 21 66 1 0 + 22 67 1 0 + 22 68 1 0 + 24 69 1 0 + 25 70 1 0 + 27 71 1 0 + 27 72 1 0 + 29 73 1 0 + 30 74 1 0 + 33 75 1 0 + 34 76 1 0 + 37 77 1 0 + 38 78 1 0 + 40 79 1 0 + 40 80 1 0 + 41 81 1 0 + 42 82 1 0 + 43 83 1 0 + 44 84 1 0 + 45 85 1 0 + 46 86 1 0 + 47 87 1 0 + 48 88 1 0 + 49 89 1 0 + 50 90 1 0 + 51 91 1 0 + 52 92 1 0 +M CHG 4 8 1 19 1 28 1 39 1 +M END diff --git a/structures_3d/VXVMYUHLZXHUHQ-UHFFFAOYSA-J.xyz b/structures_3d/VXVMYUHLZXHUHQ-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..655def54b077a4b0817efb0440c7a2b84a804813 --- /dev/null +++ b/structures_3d/VXVMYUHLZXHUHQ-UHFFFAOYSA-J.xyz @@ -0,0 +1,94 @@ +92 + +C 5.677029 4.361078 -1.426135 +C 6.451766 3.272731 -1.000339 +C 6.649327 3.019718 0.365244 +C 6.071624 3.899897 1.292591 +C 5.295221 4.987063 0.866839 +C 5.076700 5.225349 -0.498199 +C 4.175505 6.357188 -0.956837 +N 2.766992 5.873661 -1.012267 +C 1.965665 6.003361 0.069597 +C 0.706919 5.404154 0.096056 +C 0.244117 4.670071 -1.001670 +C -1.016242 3.901360 -0.945087 +C -1.282408 3.046675 0.136156 +C -2.429093 2.240103 0.166571 +C -3.361269 2.251893 -0.882872 +C -4.511746 1.325059 -0.875447 +C -4.799297 0.517308 -1.981067 +C -5.797516 -0.452731 -1.909505 +N -6.496195 -0.640663 -0.766744 +C -6.308732 0.183395 0.289285 +C -5.319138 1.165141 0.256212 +C -7.425062 -1.800099 -0.649764 +C -6.649200 -3.019937 -0.187634 +C -6.452366 -3.273187 1.178010 +C -5.677625 -4.361444 1.604033 +C -5.076594 -5.225413 0.676265 +C -4.175464 -6.357173 1.135212 +N -2.766986 -5.873620 1.190891 +C -1.965213 -6.003979 0.109426 +C -0.706492 -5.404722 0.083105 +C -0.244202 -4.669911 1.180565 +C 1.016087 -3.901139 1.123972 +C 1.282226 -3.046580 0.042622 +C 2.428925 -2.240054 0.012068 +C 3.361144 -2.251766 1.061478 +C 4.511674 -1.325026 1.053827 +C 5.319192 -1.165625 -0.077811 +C 6.308866 -0.183976 -0.111177 +N 6.496256 0.640505 0.944527 +C 7.425214 1.799823 0.827171 +C 5.797435 0.453094 2.087291 +C 4.799148 -0.516850 2.159149 +C 3.115661 -3.132333 2.125455 +C 1.965137 -3.941539 2.156120 +C -1.062558 -4.638169 2.314926 +C -2.314552 -5.250438 2.302796 +C -5.294395 -4.986903 -0.688851 +C -6.070789 -3.899817 -1.114835 +C -3.115799 3.132642 -1.946688 +C -1.965300 3.941891 -1.977216 +C 1.062057 4.638965 -2.136361 +C 2.314099 5.251152 -2.124356 +H 5.565203 4.526701 -2.498152 +H 6.909424 2.636830 -1.758711 +H 6.226767 3.764746 2.363500 +H 4.878212 5.651547 1.624165 +H 4.223678 7.211505 -0.272357 +H 4.453307 6.717207 -1.953944 +H 2.349533 6.557404 0.922089 +H 0.094460 5.503962 0.991904 +H -0.582229 2.970351 0.966198 +H -2.564046 1.576338 1.018773 +H -4.220066 0.607790 -2.899281 +H -6.014670 -1.107262 -2.749270 +H -6.928926 0.030805 1.168571 +H -5.174160 1.797000 1.132213 +H -8.220812 -1.538768 0.056756 +H -7.892560 -1.964175 -1.627278 +H -6.910577 -2.637522 1.936266 +H -5.566330 -4.527220 2.676095 +H -4.453428 -6.717061 2.132316 +H -4.223528 -7.211573 0.450838 +H -2.348710 -6.558567 -0.742886 +H -0.093618 -5.505084 -0.812415 +H 0.582011 -2.970351 -0.787407 +H 2.563878 -1.576394 -0.840226 +H 5.174236 -1.797810 -0.953575 +H 6.929164 -0.031797 -0.990460 +H 8.220682 1.538393 0.120375 +H 7.893067 1.963865 1.804518 +H 6.014537 1.107978 2.926783 +H 4.219791 -0.606919 3.077328 +H 3.818786 -3.207837 2.954713 +H 1.828418 -4.607719 3.007749 +H -0.749909 -4.100076 3.209078 +H -2.974408 -5.211157 3.165243 +H -4.876749 -5.651088 -1.446084 +H -6.225312 -3.764454 -2.185811 +H -3.818909 3.208259 -2.775945 +H -1.828613 4.608180 -2.828749 +H 0.749048 4.101447 -3.030726 +H 2.973606 5.212344 -2.987092 diff --git a/structures_3d/VXYFARNRGZWHTJ-UHFFFAOYSA-N.pdb b/structures_3d/VXYFARNRGZWHTJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..80e78f3d784995fccc581234d81a1a92d452232d --- /dev/null +++ b/structures_3d/VXYFARNRGZWHTJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,44 @@ +HETATM 1 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 2 C1 UNL 1 4.824 -0.075 0.177 1.00 0.00 C +HETATM 3 O1 UNL 1 3.442 0.105 0.409 1.00 0.00 O +HETATM 4 C2 UNL 1 2.472 -0.787 0.059 1.00 0.00 C +HETATM 5 C3 UNL 1 1.038 -0.507 0.347 1.00 0.00 C +HETATM 6 N1 UNL 1 0.928 0.776 1.004 1.00 0.00 N +HETATM 7 C4 UNL 1 0.232 -0.414 -0.935 1.00 0.00 C +HETATM 8 C5 UNL 1 -1.182 -0.132 -0.530 1.00 0.00 C +HETATM 9 C6 UNL 1 -1.996 -1.224 -0.307 1.00 0.00 C +HETATM 10 C7 UNL 1 -3.312 -0.980 0.070 1.00 0.00 C +HETATM 11 C8 UNL 1 -3.776 0.320 0.213 1.00 0.00 C +HETATM 12 C9 UNL 1 -2.948 1.405 -0.015 1.00 0.00 C +HETATM 13 C10 UNL 1 -1.652 1.155 -0.386 1.00 0.00 C +HETATM 14 O2 UNL 1 -5.084 0.604 0.588 1.00 0.00 O +HETATM 15 O3 UNL 1 2.772 -1.881 -0.522 1.00 0.00 O +HETATM 16 H1 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +HETATM 17 H2 UNL 1 5.051 -0.674 -0.731 1.00 0.00 H +HETATM 18 H3 UNL 1 5.372 0.882 0.144 1.00 0.00 H +HETATM 19 H4 UNL 1 5.216 -0.627 1.075 1.00 0.00 H +HETATM 20 H5 UNL 1 0.634 -1.331 0.961 1.00 0.00 H +HETATM 21 H6 UNL 1 1.183 1.504 0.290 1.00 0.00 H +HETATM 22 H7 UNL 1 1.578 0.851 1.838 1.00 0.00 H +HETATM 23 H8 UNL 1 0.301 -1.391 -1.439 1.00 0.00 H +HETATM 24 H9 UNL 1 0.609 0.412 -1.573 1.00 0.00 H +HETATM 25 H10 UNL 1 -1.617 -2.245 -0.422 1.00 0.00 H +HETATM 26 H11 UNL 1 -3.977 -1.822 0.253 1.00 0.00 H +HETATM 27 H12 UNL 1 -3.285 2.428 0.089 1.00 0.00 H +HETATM 28 H13 UNL 1 -1.012 1.995 -0.561 1.00 0.00 H +HETATM 29 H14 UNL 1 -5.810 0.440 -0.099 1.00 0.00 H +CONECT 1 16 +CONECT 2 3 17 18 19 +CONECT 3 4 +CONECT 4 5 15 15 +CONECT 5 6 7 20 +CONECT 6 21 22 +CONECT 7 8 23 24 +CONECT 8 9 13 13 +CONECT 9 10 10 25 +CONECT 10 11 26 +CONECT 11 12 12 14 +CONECT 12 13 27 +CONECT 13 28 +CONECT 14 29 +END diff --git a/structures_3d/VXYFARNRGZWHTJ-UHFFFAOYSA-N.sdf b/structures_3d/VXYFARNRGZWHTJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cf06b42e721a6af587c616cfb40978686d51880e --- /dev/null +++ b/structures_3d/VXYFARNRGZWHTJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8239 -0.0753 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4424 0.1054 0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4719 -0.7872 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0378 -0.5066 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9279 0.7760 1.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2322 -0.4143 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1822 -0.1321 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9956 -1.2240 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3122 -0.9798 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7762 0.3204 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9481 1.4050 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6518 1.1553 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0844 0.6043 0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7723 -1.8810 -0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0507 -0.6739 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3718 0.8824 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2162 -0.6266 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6339 -1.3314 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1827 1.5045 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5778 0.8506 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3013 -1.3909 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6092 0.4118 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6171 -2.2450 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9772 -1.8216 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2846 2.4282 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0122 1.9952 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8102 0.4398 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 11 14 1 0 + 4 15 2 0 + 13 8 2 0 + 1 16 1 0 + 2 17 1 0 + 2 18 1 0 + 2 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 9 25 1 0 + 10 26 1 0 + 12 27 1 0 + 13 28 1 0 + 14 29 1 0 +M END diff --git a/structures_3d/VXYFARNRGZWHTJ-UHFFFAOYSA-N.xyz b/structures_3d/VXYFARNRGZWHTJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8e8ddad517c232ba6ffb3271c443035f9258c583 --- /dev/null +++ b/structures_3d/VXYFARNRGZWHTJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +Cl 0.682834 0.000000 0.000000 +C 4.823859 -0.075341 0.176697 +O 3.442438 0.105363 0.409115 +C 2.471856 -0.787170 0.059335 +C 1.037826 -0.506571 0.347406 +N 0.927887 0.776004 1.004092 +C 0.232221 -0.414314 -0.934904 +C -1.182216 -0.132069 -0.529727 +C -1.995562 -1.224009 -0.306599 +C -3.312222 -0.979774 0.070413 +C -3.776235 0.320383 0.212818 +C -2.948149 1.404979 -0.014567 +C -1.651765 1.155312 -0.385845 +O -5.084414 0.604255 0.587727 +O 2.772283 -1.880984 -0.521905 +H -0.682834 0.000000 0.000000 +H 5.050738 -0.673868 -0.730528 +H 5.371810 0.882418 0.144195 +H 5.216186 -0.626616 1.074815 +H 0.633877 -1.331402 0.960891 +H 1.182680 1.504491 0.290243 +H 1.577759 0.850600 1.837791 +H 0.301336 -1.390918 -1.438734 +H 0.609161 0.411827 -1.572592 +H -1.617145 -2.244983 -0.422427 +H -3.977224 -1.821557 0.253255 +H -3.284607 2.428236 0.089323 +H -1.012213 1.995240 -0.561444 +H -5.810165 0.439846 -0.098843 diff --git a/structures_3d/VYFYYTLLBUKUHU-UHFFFAOYSA-N.pdb b/structures_3d/VYFYYTLLBUKUHU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..306445a62a2b6f5ac685b2913055e4780088cb98 --- /dev/null +++ b/structures_3d/VYFYYTLLBUKUHU-UHFFFAOYSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 0.517 0.761 -1.098 1.00 0.00 C +HETATM 2 C2 UNL 1 1.889 0.983 -0.946 1.00 0.00 C +HETATM 3 C3 UNL 1 2.604 0.212 -0.038 1.00 0.00 C +HETATM 4 C4 UNL 1 1.959 -0.768 0.713 1.00 0.00 C +HETATM 5 C5 UNL 1 0.597 -0.995 0.569 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.139 -0.231 -0.347 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.624 -0.452 -0.503 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.436 0.455 0.429 1.00 0.00 C +HETATM 9 N1 UNL 1 -3.876 0.243 0.280 1.00 0.00 N +HETATM 10 O1 UNL 1 2.669 -1.519 1.606 1.00 0.00 O +HETATM 11 O2 UNL 1 3.947 0.381 0.157 1.00 0.00 O +HETATM 12 H1 UNL 1 -0.043 1.368 -1.807 1.00 0.00 H +HETATM 13 H2 UNL 1 2.373 1.753 -1.538 1.00 0.00 H +HETATM 14 H3 UNL 1 0.119 -1.763 1.170 1.00 0.00 H +HETATM 15 H4 UNL 1 -1.907 -0.273 -1.549 1.00 0.00 H +HETATM 16 H5 UNL 1 -1.857 -1.506 -0.305 1.00 0.00 H +HETATM 17 H6 UNL 1 -2.215 1.508 0.223 1.00 0.00 H +HETATM 18 H7 UNL 1 -2.161 0.272 1.474 1.00 0.00 H +HETATM 19 H8 UNL 1 -4.147 0.389 -0.691 1.00 0.00 H +HETATM 20 H9 UNL 1 -4.102 -0.729 0.494 1.00 0.00 H +HETATM 21 H10 UNL 1 3.584 -1.183 1.532 1.00 0.00 H +HETATM 22 H11 UNL 1 4.248 1.096 -0.430 1.00 0.00 H +CONECT 1 2 2 6 12 +CONECT 2 3 13 +CONECT 3 4 4 11 +CONECT 4 5 10 +CONECT 5 6 6 14 +CONECT 6 7 +CONECT 7 8 15 16 +CONECT 8 9 17 18 +CONECT 9 19 20 +CONECT 10 21 +CONECT 11 22 +END diff --git a/structures_3d/VYFYYTLLBUKUHU-UHFFFAOYSA-N.sdf b/structures_3d/VYFYYTLLBUKUHU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b30b411217e5418940c7b8e07ff5b3d66010f061 --- /dev/null +++ b/structures_3d/VYFYYTLLBUKUHU-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 0.5169 0.7608 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8895 0.9825 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6036 0.2116 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9592 -0.7681 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5974 -0.9950 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1388 -0.2307 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6236 -0.4517 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4362 0.4547 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8761 0.2426 0.2801 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6688 -1.5193 1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9468 0.3808 0.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0428 1.3680 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 1.7529 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1191 -1.7631 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9068 -0.2732 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8569 -1.5059 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2152 1.5082 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1606 0.2723 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1470 0.3886 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1015 -0.7286 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5841 -1.1830 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2476 1.0956 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 4 10 1 0 + 3 11 1 0 + 6 1 1 0 + 1 12 1 0 + 2 13 1 0 + 5 14 1 0 + 7 15 1 0 + 7 16 1 0 + 8 17 1 0 + 8 18 1 0 + 9 19 1 0 + 9 20 1 0 + 10 21 1 0 + 11 22 1 0 +M END diff --git a/structures_3d/VYFYYTLLBUKUHU-UHFFFAOYSA-N.xyz b/structures_3d/VYFYYTLLBUKUHU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c7d90f47d1a06224fc0d65eddbfe5bc415ce70e8 --- /dev/null +++ b/structures_3d/VYFYYTLLBUKUHU-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C 0.516930 0.760787 -1.097617 +C 1.889499 0.982542 -0.945812 +C 2.603614 0.211563 -0.037514 +C 1.959168 -0.768089 0.712609 +C 0.597421 -0.995014 0.568981 +C -0.138825 -0.230735 -0.347166 +C -1.623622 -0.451674 -0.502933 +C -2.436213 0.454727 0.429004 +N -3.876138 0.242624 0.280134 +O 2.668809 -1.519286 1.605647 +O 3.946758 0.380835 0.156679 +H -0.042838 1.367958 -1.806555 +H 2.372502 1.752852 -1.537884 +H 0.119131 -1.763118 1.170427 +H -1.906786 -0.273187 -1.548520 +H -1.856888 -1.505945 -0.304514 +H -2.215156 1.508217 0.222701 +H -2.160614 0.272291 1.474030 +H -4.146960 0.388640 -0.691487 +H -4.101503 -0.728571 0.493704 +H 3.584110 -1.182983 1.532231 +H 4.247602 1.095566 -0.430262 diff --git a/structures_3d/VYMDGNCVAMGZFE-UHFFFAOYSA-N.pdb b/structures_3d/VYMDGNCVAMGZFE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d22d107b0a4f0218d5b993fd66a9e5aba75c01a5 --- /dev/null +++ b/structures_3d/VYMDGNCVAMGZFE-UHFFFAOYSA-N.pdb @@ -0,0 +1,65 @@ +HETATM 1 C1 UNL 1 5.148 -0.243 -1.351 1.00 0.00 C +HETATM 2 C2 UNL 1 4.537 -1.234 -0.373 1.00 0.00 C +HETATM 3 C3 UNL 1 3.856 -0.569 0.826 1.00 0.00 C +HETATM 4 C4 UNL 1 2.726 0.414 0.493 1.00 0.00 C +HETATM 5 C5 UNL 1 1.589 -0.156 -0.358 1.00 0.00 C +HETATM 6 C6 UNL 1 0.713 -1.109 0.416 1.00 0.00 C +HETATM 7 O1 UNL 1 1.111 -2.167 0.881 1.00 0.00 O +HETATM 8 N1 UNL 1 -0.590 -0.586 0.393 1.00 0.00 N +HETATM 9 N2 UNL 1 -0.596 0.683 -0.240 1.00 0.00 N +HETATM 10 C7 UNL 1 0.663 0.952 -0.796 1.00 0.00 C +HETATM 11 O2 UNL 1 1.031 1.917 -1.452 1.00 0.00 O +HETATM 12 C8 UNL 1 -1.464 1.746 0.172 1.00 0.00 C +HETATM 13 C9 UNL 1 -1.569 2.925 -0.580 1.00 0.00 C +HETATM 14 C10 UNL 1 -2.420 3.962 -0.184 1.00 0.00 C +HETATM 15 C11 UNL 1 -3.182 3.838 0.973 1.00 0.00 C +HETATM 16 C12 UNL 1 -3.093 2.676 1.734 1.00 0.00 C +HETATM 17 C13 UNL 1 -2.242 1.640 1.337 1.00 0.00 C +HETATM 18 C14 UNL 1 -1.733 -1.449 0.400 1.00 0.00 C +HETATM 19 C15 UNL 1 -1.754 -2.613 1.182 1.00 0.00 C +HETATM 20 C16 UNL 1 -2.872 -3.454 1.198 1.00 0.00 C +HETATM 21 C17 UNL 1 -3.990 -3.144 0.430 1.00 0.00 C +HETATM 22 C18 UNL 1 -3.990 -1.995 -0.353 1.00 0.00 C +HETATM 23 C19 UNL 1 -2.872 -1.155 -0.368 1.00 0.00 C +HETATM 24 H1 UNL 1 5.702 -0.777 -2.130 1.00 0.00 H +HETATM 25 H2 UNL 1 5.845 0.431 -0.843 1.00 0.00 H +HETATM 26 H3 UNL 1 4.380 0.359 -1.845 1.00 0.00 H +HETATM 27 H4 UNL 1 5.333 -1.888 0.004 1.00 0.00 H +HETATM 28 H5 UNL 1 3.832 -1.884 -0.901 1.00 0.00 H +HETATM 29 H6 UNL 1 4.615 -0.030 1.406 1.00 0.00 H +HETATM 30 H7 UNL 1 3.476 -1.353 1.491 1.00 0.00 H +HETATM 31 H8 UNL 1 2.318 0.791 1.441 1.00 0.00 H +HETATM 32 H9 UNL 1 3.160 1.289 -0.007 1.00 0.00 H +HETATM 33 H10 UNL 1 1.941 -0.659 -1.264 1.00 0.00 H +HETATM 34 H11 UNL 1 -1.009 3.057 -1.503 1.00 0.00 H +HETATM 35 H12 UNL 1 -2.485 4.866 -0.784 1.00 0.00 H +HETATM 36 H13 UNL 1 -3.842 4.644 1.282 1.00 0.00 H +HETATM 37 H14 UNL 1 -3.683 2.575 2.642 1.00 0.00 H +HETATM 38 H15 UNL 1 -2.188 0.761 1.973 1.00 0.00 H +HETATM 39 H16 UNL 1 -0.911 -2.882 1.816 1.00 0.00 H +HETATM 40 H17 UNL 1 -2.865 -4.350 1.814 1.00 0.00 H +HETATM 41 H18 UNL 1 -4.858 -3.799 0.441 1.00 0.00 H +HETATM 42 H19 UNL 1 -4.859 -1.750 -0.959 1.00 0.00 H +HETATM 43 H20 UNL 1 -2.908 -0.280 -1.011 1.00 0.00 H +CONECT 1 2 24 25 26 +CONECT 2 3 27 28 +CONECT 3 4 29 30 +CONECT 4 5 31 32 +CONECT 5 6 10 33 +CONECT 6 7 7 8 +CONECT 8 9 18 +CONECT 9 10 12 +CONECT 10 11 11 +CONECT 12 13 13 17 +CONECT 13 14 34 +CONECT 14 15 15 35 +CONECT 15 16 36 +CONECT 16 17 17 37 +CONECT 17 38 +CONECT 18 19 19 23 +CONECT 19 20 39 +CONECT 20 21 21 40 +CONECT 21 22 41 +CONECT 22 23 23 42 +CONECT 23 43 +END diff --git a/structures_3d/VYMDGNCVAMGZFE-UHFFFAOYSA-N.sdf b/structures_3d/VYMDGNCVAMGZFE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cd92a7f3b423d3e8bf322fef529f852929b0ad2b --- /dev/null +++ b/structures_3d/VYMDGNCVAMGZFE-UHFFFAOYSA-N.sdf @@ -0,0 +1,93 @@ + + RDKit 3D + + 43 45 0 0 0 0 0 0 0 0999 V2000 + 5.1484 -0.2431 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5369 -1.2338 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8556 -0.5693 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7261 0.4136 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5885 -0.1563 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7131 -1.1085 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1114 -2.1674 0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5895 -0.5863 0.3932 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5965 0.6833 -0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6631 0.9516 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0308 1.9170 -1.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4643 1.7458 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5687 2.9252 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4197 3.9623 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1820 3.8375 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0934 2.6764 1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2420 1.6403 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7330 -1.4492 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7537 -2.6131 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8717 -3.4538 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9898 -3.1444 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9902 -1.9950 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8718 -1.1552 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7017 -0.7774 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8449 0.4314 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3801 0.3592 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3330 -1.8876 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8315 -1.8839 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6151 -0.0295 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4763 -1.3534 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3179 0.7913 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1601 1.2887 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9411 -0.6589 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0095 3.0570 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4854 4.8661 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8423 4.6440 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6829 2.5747 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1881 0.7615 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9115 -2.8819 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8649 -4.3496 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8577 -3.7987 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8591 -1.7501 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9080 -0.2803 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 8 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 10 5 1 0 + 17 12 1 0 + 23 18 1 0 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 2 27 1 0 + 2 28 1 0 + 3 29 1 0 + 3 30 1 0 + 4 31 1 0 + 4 32 1 0 + 5 33 1 0 + 13 34 1 0 + 14 35 1 0 + 15 36 1 0 + 16 37 1 0 + 17 38 1 0 + 19 39 1 0 + 20 40 1 0 + 21 41 1 0 + 22 42 1 0 + 23 43 1 0 +M END diff --git a/structures_3d/VYMDGNCVAMGZFE-UHFFFAOYSA-N.xyz b/structures_3d/VYMDGNCVAMGZFE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b31647dd9d44aca3a7ac5126a2c6ec60ae009a45 --- /dev/null +++ b/structures_3d/VYMDGNCVAMGZFE-UHFFFAOYSA-N.xyz @@ -0,0 +1,45 @@ +43 + +C 5.148382 -0.243146 -1.350800 +C 4.536909 -1.233769 -0.372612 +C 3.855632 -0.569344 0.825640 +C 2.726077 0.413574 0.493089 +C 1.588526 -0.156324 -0.358279 +C 0.713110 -1.108541 0.415671 +O 1.111373 -2.167355 0.881037 +N -0.589512 -0.586329 0.393234 +N -0.596498 0.683345 -0.240471 +C 0.663097 0.951634 -0.796028 +O 1.030764 1.916955 -1.451845 +C -1.464337 1.745829 0.171544 +C -1.568676 2.925219 -0.580172 +C -2.419744 3.962263 -0.183513 +C -3.182029 3.837526 0.973350 +C -3.093383 2.676448 1.733979 +C -2.241970 1.640284 1.336527 +C -1.732970 -1.449189 0.400196 +C -1.753684 -2.613070 1.182466 +C -2.871704 -3.453811 1.197733 +C -3.989768 -3.144446 0.430096 +C -3.990250 -1.995000 -0.353090 +C -2.871754 -1.155214 -0.367771 +H 5.701700 -0.777445 -2.129786 +H 5.844853 0.431403 -0.842912 +H 4.380135 0.359228 -1.844551 +H 5.332956 -1.887644 0.004001 +H 3.831510 -1.883946 -0.901162 +H 4.615074 -0.029523 1.405888 +H 3.476323 -1.353410 1.490688 +H 2.317895 0.791318 1.440579 +H 3.160060 1.288652 -0.006725 +H 1.941130 -0.658871 -1.264219 +H -1.009465 3.056991 -1.503359 +H -2.485431 4.866111 -0.784431 +H -3.842267 4.644039 1.281654 +H -3.682874 2.574668 2.641897 +H -2.188097 0.761458 1.973413 +H -0.911475 -2.881855 1.815590 +H -2.864862 -4.349611 1.814037 +H -4.857684 -3.798679 0.441366 +H -4.859106 -1.750124 -0.959133 +H -2.907967 -0.280298 -1.011286 diff --git a/structures_3d/VYTIFHFARGXYDR-UHFFFAOYSA-N.pdb b/structures_3d/VYTIFHFARGXYDR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a1566f06824aaa85e823ca657de1e4060de25880 --- /dev/null +++ b/structures_3d/VYTIFHFARGXYDR-UHFFFAOYSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 1.151 0.166 0.361 1.00 0.00 C +HETATM 2 C2 UNL 1 1.853 0.936 1.304 1.00 0.00 C +HETATM 3 C3 UNL 1 3.250 0.942 1.333 1.00 0.00 C +HETATM 4 C4 UNL 1 3.973 0.179 0.421 1.00 0.00 C +HETATM 5 C5 UNL 1 3.299 -0.591 -0.522 1.00 0.00 C +HETATM 6 C6 UNL 1 1.902 -0.598 -0.552 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.376 0.152 0.321 1.00 0.00 C +HETATM 8 N1 UNL 1 -0.997 1.026 1.369 1.00 0.00 N +HETATM 9 N2 UNL 1 -2.257 1.056 1.386 1.00 0.00 N +HETATM 10 C8 UNL 1 -2.912 0.216 0.358 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.461 -1.228 0.594 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.928 -1.275 0.573 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.436 0.713 -1.009 1.00 0.00 C +HETATM 14 C12 UNL 1 -0.903 0.678 -1.040 1.00 0.00 C +HETATM 15 H1 UNL 1 1.321 1.545 2.033 1.00 0.00 H +HETATM 16 H2 UNL 1 3.772 1.546 2.072 1.00 0.00 H +HETATM 17 H3 UNL 1 5.059 0.186 0.446 1.00 0.00 H +HETATM 18 H4 UNL 1 3.860 -1.188 -1.236 1.00 0.00 H +HETATM 19 H5 UNL 1 1.407 -1.210 -1.301 1.00 0.00 H +HETATM 20 H6 UNL 1 -4.000 0.302 0.446 1.00 0.00 H +HETATM 21 H7 UNL 1 -2.824 -1.585 1.565 1.00 0.00 H +HETATM 22 H8 UNL 1 -2.874 -1.894 -0.172 1.00 0.00 H +HETATM 23 H9 UNL 1 -0.595 -1.980 -0.198 1.00 0.00 H +HETATM 24 H10 UNL 1 -0.563 -1.664 1.532 1.00 0.00 H +HETATM 25 H11 UNL 1 -2.849 0.094 -1.814 1.00 0.00 H +HETATM 26 H12 UNL 1 -2.781 1.740 -1.181 1.00 0.00 H +HETATM 27 H13 UNL 1 -0.520 1.688 -1.236 1.00 0.00 H +HETATM 28 H14 UNL 1 -0.569 0.049 -1.874 1.00 0.00 H +CONECT 1 2 2 6 7 +CONECT 2 3 15 +CONECT 3 4 4 16 +CONECT 4 5 17 +CONECT 5 6 6 18 +CONECT 6 19 +CONECT 7 8 12 14 +CONECT 8 9 9 +CONECT 9 10 +CONECT 10 11 13 20 +CONECT 11 12 21 22 +CONECT 12 23 24 +CONECT 13 14 25 26 +CONECT 14 27 28 +END diff --git a/structures_3d/VYTIFHFARGXYDR-UHFFFAOYSA-N.sdf b/structures_3d/VYTIFHFARGXYDR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c285e3ca244b212643483f40c3c61e2ec10e86a5 --- /dev/null +++ b/structures_3d/VYTIFHFARGXYDR-UHFFFAOYSA-N.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 28 30 0 0 0 0 0 0 0 0999 V2000 + 1.1506 0.1660 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8527 0.9358 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2501 0.9422 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9728 0.1793 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2992 -0.5908 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9022 -0.5976 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3763 0.1523 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9967 1.0257 1.3687 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2571 1.0561 1.3857 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9122 0.2159 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4609 -1.2281 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9283 -1.2747 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4359 0.7132 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9032 0.6778 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3212 1.5447 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7717 1.5456 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0591 0.1857 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8605 -1.1879 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4067 -1.2104 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9996 0.3024 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8243 -1.5851 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8743 -1.8944 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5952 -1.9799 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5634 -1.6642 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8486 0.0937 -1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7815 1.7397 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5203 1.6879 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5689 0.0493 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 1 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 10 13 1 0 + 13 14 1 0 + 6 1 1 0 + 12 7 1 0 + 14 7 1 0 + 2 15 1 0 + 3 16 1 0 + 4 17 1 0 + 5 18 1 0 + 6 19 1 0 + 10 20 1 0 + 11 21 1 0 + 11 22 1 0 + 12 23 1 0 + 12 24 1 0 + 13 25 1 0 + 13 26 1 0 + 14 27 1 0 + 14 28 1 0 +M END diff --git a/structures_3d/VYTIFHFARGXYDR-UHFFFAOYSA-N.xyz b/structures_3d/VYTIFHFARGXYDR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..687db9655aa16ad26ab3f7bf7505ade4157f0164 --- /dev/null +++ b/structures_3d/VYTIFHFARGXYDR-UHFFFAOYSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C 1.150640 0.166008 0.361064 +C 1.852740 0.935773 1.303803 +C 3.250086 0.942217 1.333347 +C 3.972814 0.179337 0.421104 +C 3.299155 -0.590848 -0.521698 +C 1.902224 -0.597610 -0.551626 +C -0.376344 0.152298 0.320673 +N -0.996682 1.025711 1.368728 +N -2.257141 1.056055 1.385727 +C -2.912203 0.215877 0.358079 +C -2.460933 -1.228082 0.593734 +C -0.928350 -1.274745 0.572534 +C -2.435900 0.713216 -1.009398 +C -0.903170 0.677849 -1.039782 +H 1.321164 1.544656 2.032605 +H 3.771680 1.545619 2.071897 +H 5.059069 0.185654 0.445651 +H 3.860488 -1.187886 -1.235693 +H 1.406656 -1.210433 -1.301216 +H -3.999562 0.302368 0.445837 +H -2.824294 -1.585148 1.564778 +H -2.874310 -1.894356 -0.171887 +H -0.595161 -1.979912 -0.198277 +H -0.563405 -1.664218 1.531940 +H -2.848607 0.093673 -1.813649 +H -2.781495 1.739666 -1.180934 +H -0.520266 1.687925 -1.235911 +H -0.568894 0.049332 -1.873841 diff --git a/structures_3d/VYXSBFYARXAAKO-UHFFFAOYSA-N.pdb b/structures_3d/VYXSBFYARXAAKO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..64f1643f82b1b076acc17d33f82af4aa5384a50b --- /dev/null +++ b/structures_3d/VYXSBFYARXAAKO-UHFFFAOYSA-N.pdb @@ -0,0 +1,98 @@ +HETATM 1 C1 UNL 1 7.467 0.101 -1.980 1.00 0.00 C +HETATM 2 C2 UNL 1 6.060 0.494 -1.555 1.00 0.00 C +HETATM 3 N1 UNL 1 5.441 -0.613 -0.836 1.00 0.00 N +HETATM 4 C3 UNL 1 4.115 -0.536 -0.396 1.00 0.00 C +HETATM 5 C4 UNL 1 3.470 -1.694 0.090 1.00 0.00 C +HETATM 6 C5 UNL 1 2.158 -1.618 0.602 1.00 0.00 C +HETATM 7 C6 UNL 1 1.472 -0.400 0.675 1.00 0.00 C +HETATM 8 C7 UNL 1 2.127 0.741 0.221 1.00 0.00 C +HETATM 9 C8 UNL 1 3.429 0.681 -0.286 1.00 0.00 C +HETATM 10 O1 UNL 1 1.535 1.980 0.239 1.00 0.00 O +HETATM 11 C9 UNL 1 0.189 2.061 0.553 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.502 3.155 0.206 1.00 0.00 C +HETATM 13 C11 UNL 1 -1.977 3.204 0.444 1.00 0.00 C +HETATM 14 N2 UNL 1 -2.675 4.012 -0.284 1.00 0.00 N1+ +HETATM 15 C12 UNL 1 -4.143 4.178 -0.401 1.00 0.00 C +HETATM 16 C13 UNL 1 -4.468 4.894 -1.699 1.00 0.00 C +HETATM 17 C14 UNL 1 -2.519 2.290 1.507 1.00 0.00 C +HETATM 18 C15 UNL 1 -1.774 1.219 1.837 1.00 0.00 C +HETATM 19 C16 UNL 1 -0.480 0.939 1.210 1.00 0.00 C +HETATM 20 C17 UNL 1 0.110 -0.283 1.255 1.00 0.00 C +HETATM 21 C18 UNL 1 -0.619 -1.440 1.839 1.00 0.00 C +HETATM 22 C19 UNL 1 -0.337 -1.802 3.167 1.00 0.00 C +HETATM 23 C20 UNL 1 -0.972 -2.898 3.755 1.00 0.00 C +HETATM 24 C21 UNL 1 -1.892 -3.648 3.025 1.00 0.00 C +HETATM 25 C22 UNL 1 -2.180 -3.306 1.704 1.00 0.00 C +HETATM 26 C23 UNL 1 -1.547 -2.205 1.106 1.00 0.00 C +HETATM 27 C24 UNL 1 -1.893 -1.865 -0.295 1.00 0.00 C +HETATM 28 O2 UNL 1 -2.241 -0.761 -0.681 1.00 0.00 O +HETATM 29 O3 UNL 1 -1.748 -2.983 -1.047 1.00 0.00 O +HETATM 30 C25 UNL 1 -2.015 -2.837 -2.449 1.00 0.00 C +HETATM 31 C26 UNL 1 -3.500 -2.997 -2.720 1.00 0.00 C +HETATM 32 C27 UNL 1 -3.787 2.591 2.248 1.00 0.00 C +HETATM 33 C28 UNL 1 4.154 -3.038 0.078 1.00 0.00 C +HETATM 34 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 35 H1 UNL 1 7.447 -0.762 -2.654 1.00 0.00 H +HETATM 36 H2 UNL 1 7.954 0.932 -2.501 1.00 0.00 H +HETATM 37 H3 UNL 1 8.079 -0.166 -1.111 1.00 0.00 H +HETATM 38 H4 UNL 1 5.474 0.748 -2.446 1.00 0.00 H +HETATM 39 H5 UNL 1 6.127 1.379 -0.913 1.00 0.00 H +HETATM 40 H6 UNL 1 5.660 -1.520 -1.241 1.00 0.00 H +HETATM 41 H7 UNL 1 1.688 -2.532 0.958 1.00 0.00 H +HETATM 42 H8 UNL 1 3.895 1.610 -0.598 1.00 0.00 H +HETATM 43 H9 UNL 1 -0.003 3.961 -0.319 1.00 0.00 H +HETATM 44 H10 UNL 1 -2.152 4.587 -0.952 1.00 0.00 H +HETATM 45 H11 UNL 1 -4.604 3.187 -0.395 1.00 0.00 H +HETATM 46 H12 UNL 1 -4.479 4.768 0.456 1.00 0.00 H +HETATM 47 H13 UNL 1 -5.550 5.022 -1.795 1.00 0.00 H +HETATM 48 H14 UNL 1 -4.116 4.330 -2.569 1.00 0.00 H +HETATM 49 H15 UNL 1 -4.007 5.887 -1.735 1.00 0.00 H +HETATM 50 H16 UNL 1 -2.121 0.545 2.618 1.00 0.00 H +HETATM 51 H17 UNL 1 0.389 -1.237 3.750 1.00 0.00 H +HETATM 52 H18 UNL 1 -0.742 -3.171 4.783 1.00 0.00 H +HETATM 53 H19 UNL 1 -2.380 -4.505 3.485 1.00 0.00 H +HETATM 54 H20 UNL 1 -2.899 -3.901 1.144 1.00 0.00 H +HETATM 55 H21 UNL 1 -1.640 -1.877 -2.824 1.00 0.00 H +HETATM 56 H22 UNL 1 -1.460 -3.627 -2.965 1.00 0.00 H +HETATM 57 H23 UNL 1 -3.862 -3.953 -2.326 1.00 0.00 H +HETATM 58 H24 UNL 1 -4.077 -2.211 -2.223 1.00 0.00 H +HETATM 59 H25 UNL 1 -3.705 -2.955 -3.793 1.00 0.00 H +HETATM 60 H26 UNL 1 -3.840 2.044 3.196 1.00 0.00 H +HETATM 61 H27 UNL 1 -4.663 2.303 1.661 1.00 0.00 H +HETATM 62 H28 UNL 1 -3.849 3.655 2.497 1.00 0.00 H +HETATM 63 H29 UNL 1 5.108 -2.986 0.611 1.00 0.00 H +HETATM 64 H30 UNL 1 3.548 -3.805 0.574 1.00 0.00 H +HETATM 65 H31 UNL 1 4.325 -3.366 -0.953 1.00 0.00 H +CONECT 1 2 35 36 37 +CONECT 2 3 38 39 +CONECT 3 4 40 +CONECT 4 5 5 9 +CONECT 5 6 33 +CONECT 6 7 7 41 +CONECT 7 8 20 +CONECT 8 9 9 10 +CONECT 9 42 +CONECT 10 11 +CONECT 11 12 12 19 +CONECT 12 13 43 +CONECT 13 14 14 17 +CONECT 14 15 44 +CONECT 15 16 45 46 +CONECT 16 47 48 49 +CONECT 17 18 18 32 +CONECT 18 19 50 +CONECT 19 20 20 +CONECT 20 21 +CONECT 21 22 22 26 +CONECT 22 23 51 +CONECT 23 24 24 52 +CONECT 24 25 53 +CONECT 25 26 26 54 +CONECT 26 27 +CONECT 27 28 28 29 +CONECT 29 30 +CONECT 30 31 55 56 +CONECT 31 57 58 59 +CONECT 32 60 61 62 +CONECT 33 63 64 65 +END diff --git a/structures_3d/VYXSBFYARXAAKO-UHFFFAOYSA-N.sdf b/structures_3d/VYXSBFYARXAAKO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..06cd6fef096126c3d837c3d3ab4b57ac0bca01e5 --- /dev/null +++ b/structures_3d/VYXSBFYARXAAKO-UHFFFAOYSA-N.sdf @@ -0,0 +1,138 @@ + + RDKit 3D + + 65 67 0 0 0 0 0 0 0 0999 V2000 + 7.4671 0.1013 -1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0603 0.4937 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4412 -0.6129 -0.8356 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1151 -0.5356 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4701 -1.6944 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1576 -1.6177 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4718 -0.3999 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1267 0.7409 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4295 0.6805 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5347 1.9802 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1888 2.0607 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5022 3.1548 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9767 3.2035 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6750 4.0116 -0.2845 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1428 4.1776 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4682 4.8942 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5188 2.2902 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7742 1.2190 1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4800 0.9394 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1096 -0.2833 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6195 -1.4398 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3370 -1.8020 3.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9723 -2.8975 3.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8915 -3.6485 3.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1801 -3.3060 1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5472 -2.2050 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8933 -1.8649 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2409 -0.7607 -0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7483 -2.9830 -1.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0150 -2.8368 -2.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4998 -2.9967 -2.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7867 2.5909 2.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1536 -3.0383 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4470 -0.7618 -2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9537 0.9319 -2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0789 -0.1662 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4736 0.7478 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1265 1.3790 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6600 -1.5197 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6879 -2.5323 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8952 1.6095 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0027 3.9613 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1522 4.5868 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6043 3.1869 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4792 4.7682 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5503 5.0221 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1155 4.3300 -2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0070 5.8873 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1214 0.5452 2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3887 -1.2367 3.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7418 -3.1711 4.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3799 -4.5054 3.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8986 -3.9008 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6397 -1.8772 -2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4600 -3.6274 -2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8621 -3.9530 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0775 -2.2107 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7052 -2.9551 -3.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8402 2.0443 3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6630 2.3035 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8489 3.6548 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1084 -2.9863 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5482 -3.8047 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3245 -3.3660 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 3 + 14 15 1 0 + 15 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 27 29 1 0 + 29 30 1 0 + 30 31 1 0 + 17 32 1 0 + 5 33 1 0 + 9 4 1 0 + 20 7 1 0 + 19 11 1 0 + 26 21 1 0 + 1 35 1 0 + 1 36 1 0 + 1 37 1 0 + 2 38 1 0 + 2 39 1 0 + 3 40 1 0 + 6 41 1 0 + 9 42 1 0 + 12 43 1 0 + 14 44 1 0 + 15 45 1 0 + 15 46 1 0 + 16 47 1 0 + 16 48 1 0 + 16 49 1 0 + 18 50 1 0 + 22 51 1 0 + 23 52 1 0 + 24 53 1 0 + 25 54 1 0 + 30 55 1 0 + 30 56 1 0 + 31 57 1 0 + 31 58 1 0 + 31 59 1 0 + 32 60 1 0 + 32 61 1 0 + 32 62 1 0 + 33 63 1 0 + 33 64 1 0 + 33 65 1 0 +M CHG 2 14 1 34 -1 +M END diff --git a/structures_3d/VYXSBFYARXAAKO-UHFFFAOYSA-N.xyz b/structures_3d/VYXSBFYARXAAKO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8972864cd1b7c8e3750ad52fa737bf94be386299 --- /dev/null +++ b/structures_3d/VYXSBFYARXAAKO-UHFFFAOYSA-N.xyz @@ -0,0 +1,67 @@ +65 + +C 7.467148 0.101261 -1.979624 +C 6.060335 0.493724 -1.555362 +N 5.441196 -0.612934 -0.835551 +C 4.115130 -0.535638 -0.395678 +C 3.470058 -1.694366 0.090082 +C 2.157599 -1.617717 0.601865 +C 1.471829 -0.399888 0.674799 +C 2.126680 0.740948 0.221477 +C 3.429484 0.680537 -0.285926 +O 1.534694 1.980177 0.238690 +C 0.188759 2.060655 0.553207 +C -0.502178 3.154787 0.206253 +C -1.976653 3.203528 0.444498 +N -2.675014 4.011576 -0.284482 +C -4.142812 4.177614 -0.401236 +C -4.468212 4.894183 -1.698581 +C -2.518823 2.290220 1.506662 +C -1.774178 1.218995 1.837464 +C -0.479959 0.939386 1.209904 +C 0.109561 -0.283292 1.254606 +C -0.619473 -1.439808 1.838973 +C -0.337039 -1.801979 3.166920 +C -0.972284 -2.897528 3.754852 +C -1.891525 -3.648451 3.025198 +C -2.180053 -3.305975 1.703990 +C -1.547153 -2.205034 1.105974 +C -1.893265 -1.864936 -0.295093 +O -2.240883 -0.760720 -0.680823 +O -1.748283 -2.982972 -1.046797 +C -2.015017 -2.836756 -2.449139 +C -3.499797 -2.996703 -2.719527 +C -3.786663 2.590908 2.247568 +C 4.153605 -3.038253 0.078070 +Cl 0.000000 0.000000 0.000000 +H 7.447044 -0.761789 -2.654284 +H 7.953662 0.931877 -2.501472 +H 8.078945 -0.166187 -1.111275 +H 5.473552 0.747831 -2.445878 +H 6.126517 1.379014 -0.912798 +H 5.660025 -1.519731 -1.240969 +H 1.687897 -2.532280 0.958449 +H 3.895204 1.609519 -0.598221 +H -0.002735 3.961255 -0.319379 +H -2.152185 4.586810 -0.952395 +H -4.604281 3.186936 -0.395314 +H -4.479216 4.768236 0.455508 +H -5.550347 5.022093 -1.794681 +H -4.115515 4.330027 -2.569219 +H -4.007044 5.887306 -1.734807 +H -2.121414 0.545245 2.617968 +H 0.388685 -1.236693 3.749574 +H -0.741792 -3.171090 4.782722 +H -2.379857 -4.505431 3.484903 +H -2.898579 -3.900761 1.143633 +H -1.639666 -1.877235 -2.824303 +H -1.459950 -3.627422 -2.965111 +H -3.862146 -3.952978 -2.326417 +H -4.077495 -2.210659 -2.222782 +H -3.705206 -2.955069 -3.792861 +H -3.840152 2.044349 3.195868 +H -4.663010 2.303465 1.661214 +H -3.848893 3.654762 2.497029 +H 5.108435 -2.986300 0.611387 +H 3.548170 -3.804700 0.574230 +H 4.324531 -3.365954 -0.952577 diff --git a/structures_3d/VZFUCHSFHOYXIS-UHFFFAOYSA-N.pdb b/structures_3d/VZFUCHSFHOYXIS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c55c818641452fa2937bc25325f90101e4541838 --- /dev/null +++ b/structures_3d/VZFUCHSFHOYXIS-UHFFFAOYSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 -1.725 0.855 -0.707 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.110 -0.519 -0.162 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.006 -1.569 -0.204 1.00 0.00 C +HETATM 4 C4 UNL 1 0.289 -1.182 0.509 1.00 0.00 C +HETATM 5 C5 UNL 1 1.103 -0.136 -0.264 1.00 0.00 C +HETATM 6 C6 UNL 1 0.707 1.322 -0.005 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.775 1.611 0.217 1.00 0.00 C +HETATM 8 C8 UNL 1 2.583 -0.292 0.015 1.00 0.00 C +HETATM 9 O1 UNL 1 3.472 -0.283 -0.822 1.00 0.00 O +HETATM 10 O2 UNL 1 2.881 -0.398 1.323 1.00 0.00 O +HETATM 11 H1 UNL 1 -2.648 1.442 -0.790 1.00 0.00 H +HETATM 12 H2 UNL 1 -1.314 0.775 -1.720 1.00 0.00 H +HETATM 13 H3 UNL 1 -2.475 -0.417 0.868 1.00 0.00 H +HETATM 14 H4 UNL 1 -2.958 -0.896 -0.748 1.00 0.00 H +HETATM 15 H5 UNL 1 -1.396 -2.483 0.263 1.00 0.00 H +HETATM 16 H6 UNL 1 -0.791 -1.832 -1.247 1.00 0.00 H +HETATM 17 H7 UNL 1 0.886 -2.098 0.610 1.00 0.00 H +HETATM 18 H8 UNL 1 0.080 -0.843 1.531 1.00 0.00 H +HETATM 19 H9 UNL 1 0.988 -0.343 -1.337 1.00 0.00 H +HETATM 20 H10 UNL 1 1.055 1.920 -0.859 1.00 0.00 H +HETATM 21 H11 UNL 1 1.256 1.721 0.859 1.00 0.00 H +HETATM 22 H12 UNL 1 -0.926 2.688 0.068 1.00 0.00 H +HETATM 23 H13 UNL 1 -1.035 1.418 1.265 1.00 0.00 H +HETATM 24 H14 UNL 1 3.859 -0.464 1.338 1.00 0.00 H +CONECT 1 2 7 11 12 +CONECT 2 3 13 14 +CONECT 3 4 15 16 +CONECT 4 5 17 18 +CONECT 5 6 8 19 +CONECT 6 7 20 21 +CONECT 7 22 23 +CONECT 8 9 9 10 +CONECT 10 24 +END diff --git a/structures_3d/VZFUCHSFHOYXIS-UHFFFAOYSA-N.sdf b/structures_3d/VZFUCHSFHOYXIS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bf5117d9b2bb013b5ea2efd024aeae76e505e3d6 --- /dev/null +++ b/structures_3d/VZFUCHSFHOYXIS-UHFFFAOYSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -1.7246 0.8550 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1104 -0.5187 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0063 -1.5693 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2894 -1.1817 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1026 -0.1355 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7075 1.3222 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7749 1.6114 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5830 -0.2918 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4717 -0.2832 -0.8216 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8814 -0.3978 1.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 1.4422 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3143 0.7754 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4755 -0.4168 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9579 -0.8964 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3957 -2.4828 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7908 -1.8315 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8858 -2.0984 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0800 -0.8428 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9877 -0.3426 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0546 1.9196 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2564 1.7207 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9257 2.6884 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0353 1.4183 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8593 -0.4636 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 1 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 10 24 1 0 +M END diff --git a/structures_3d/VZFUCHSFHOYXIS-UHFFFAOYSA-N.xyz b/structures_3d/VZFUCHSFHOYXIS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..555b3c7156a56026d30819b78db63a6d63442e97 --- /dev/null +++ b/structures_3d/VZFUCHSFHOYXIS-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -1.724561 0.854952 -0.706593 +C -2.110432 -0.518653 -0.162155 +C -1.006319 -1.569301 -0.204167 +C 0.289352 -1.181672 0.509288 +C 1.102634 -0.135530 -0.264183 +C 0.707481 1.322164 -0.004705 +C -0.774924 1.611426 0.216786 +C 2.583039 -0.291799 0.014778 +O 3.471706 -0.283209 -0.821629 +O 2.881449 -0.397836 1.323367 +H -2.648001 1.442180 -0.790254 +H -1.314286 0.775357 -1.719729 +H -2.475485 -0.416849 0.867551 +H -2.957911 -0.896368 -0.748005 +H -1.395706 -2.482814 0.262972 +H -0.790793 -1.831542 -1.247405 +H 0.885796 -2.098449 0.609544 +H 0.080050 -0.842839 1.531202 +H 0.987668 -0.342562 -1.337125 +H 1.054603 1.919563 -0.859219 +H 1.256363 1.720653 0.858988 +H -0.925722 2.688416 0.067830 +H -1.035309 1.418264 1.264782 +H 3.859306 -0.463552 1.338081 diff --git a/structures_3d/VZRRCQOUNSHSGB-BRDIYROLSA-N.pdb b/structures_3d/VZRRCQOUNSHSGB-BRDIYROLSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e301f624d86ba7b1a56531348eff70f29a17d7a3 --- /dev/null +++ b/structures_3d/VZRRCQOUNSHSGB-BRDIYROLSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 -2.673 0.077 0.512 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.275 0.168 -0.130 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.665 -1.212 -0.609 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.236 -1.430 0.869 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.072 0.126 0.916 1.00 0.00 C +HETATM 6 C6 UNL 1 1.308 0.547 0.376 1.00 0.00 C +HETATM 7 C7 UNL 1 1.610 -0.126 -0.981 1.00 0.00 C +HETATM 8 O1 UNL 1 2.625 0.150 -1.624 1.00 0.00 O +HETATM 9 C8 UNL 1 0.581 -1.121 -1.502 1.00 0.00 C +HETATM 10 C9 UNL 1 2.406 0.201 1.382 1.00 0.00 C +HETATM 11 O2 UNL 1 1.311 1.965 0.213 1.00 0.00 O +HETATM 12 C10 UNL 1 -1.315 1.294 -1.168 1.00 0.00 C +HETATM 13 H1 UNL 1 -2.936 1.027 0.992 1.00 0.00 H +HETATM 14 H2 UNL 1 -3.432 -0.138 -0.249 1.00 0.00 H +HETATM 15 H3 UNL 1 -2.754 -0.700 1.276 1.00 0.00 H +HETATM 16 H4 UNL 1 -1.392 -1.937 -0.989 1.00 0.00 H +HETATM 17 H5 UNL 1 0.656 -2.043 1.026 1.00 0.00 H +HETATM 18 H6 UNL 1 -1.011 -1.838 1.527 1.00 0.00 H +HETATM 19 H7 UNL 1 -0.301 0.578 1.888 1.00 0.00 H +HETATM 20 H8 UNL 1 1.064 -2.103 -1.564 1.00 0.00 H +HETATM 21 H9 UNL 1 0.291 -0.815 -2.512 1.00 0.00 H +HETATM 22 H10 UNL 1 3.374 0.599 1.057 1.00 0.00 H +HETATM 23 H11 UNL 1 2.521 -0.878 1.519 1.00 0.00 H +HETATM 24 H12 UNL 1 2.194 0.650 2.360 1.00 0.00 H +HETATM 25 H13 UNL 1 2.135 2.184 -0.265 1.00 0.00 H +HETATM 26 H14 UNL 1 -1.538 2.253 -0.688 1.00 0.00 H +HETATM 27 H15 UNL 1 -2.096 1.102 -1.913 1.00 0.00 H +HETATM 28 H16 UNL 1 -0.381 1.419 -1.719 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 5 12 +CONECT 3 4 9 16 +CONECT 4 5 17 18 +CONECT 5 6 19 +CONECT 6 7 10 11 +CONECT 7 8 8 9 +CONECT 9 20 21 +CONECT 10 22 23 24 +CONECT 11 25 +CONECT 12 26 27 28 +END diff --git a/structures_3d/VZRRCQOUNSHSGB-BRDIYROLSA-N.sdf b/structures_3d/VZRRCQOUNSHSGB-BRDIYROLSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..da694bc8f88869ebf14636e659cffcaa16b15788 --- /dev/null +++ b/structures_3d/VZRRCQOUNSHSGB-BRDIYROLSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + -2.6735 0.0773 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2746 0.1684 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6653 -1.2116 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2363 -1.4299 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0723 0.1264 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3076 0.5469 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6105 -0.1264 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6251 0.1497 -1.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5813 -1.1212 -1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4056 0.2013 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3115 1.9649 0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3151 1.2940 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9362 1.0269 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4317 -0.1385 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7536 -0.7003 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3921 -1.9369 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6563 -2.0426 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0110 -1.8381 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3009 0.5777 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0639 -2.1026 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2907 -0.8148 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3739 0.5993 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5214 -0.8779 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1943 0.6503 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1354 2.1840 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5383 2.2530 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0956 1.1023 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3809 1.4185 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 6 11 1 0 + 2 12 1 0 + 5 2 1 0 + 9 3 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 9 20 1 0 + 9 21 1 0 + 10 22 1 0 + 10 23 1 0 + 10 24 1 0 + 11 25 1 0 + 12 26 1 0 + 12 27 1 0 + 12 28 1 0 +M END diff --git a/structures_3d/VZRRCQOUNSHSGB-BRDIYROLSA-N.xyz b/structures_3d/VZRRCQOUNSHSGB-BRDIYROLSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..23ff71850e0eab78104da557900559be72cdc038 --- /dev/null +++ b/structures_3d/VZRRCQOUNSHSGB-BRDIYROLSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -2.673466 0.077324 0.511958 +C -1.274641 0.168372 -0.129857 +C -0.665348 -1.211592 -0.608759 +C -0.236274 -1.429893 0.868868 +C -0.072296 0.126382 0.915560 +C 1.307626 0.546854 0.376043 +C 1.610479 -0.126387 -0.980543 +O 2.625071 0.149670 -1.623589 +C 0.581255 -1.121217 -1.501715 +C 2.405587 0.201336 1.382338 +O 1.311499 1.964884 0.213110 +C -1.315076 1.294022 -1.168131 +H -2.936241 1.026857 0.991694 +H -3.431730 -0.138474 -0.249067 +H -2.753645 -0.700294 1.275615 +H -1.392119 -1.936931 -0.988990 +H 0.656305 -2.042567 1.025984 +H -1.010978 -1.838118 1.526623 +H -0.300919 0.577651 1.888138 +H 1.063919 -2.102636 -1.564175 +H 0.290737 -0.814807 -2.512113 +H 3.373941 0.599273 1.056823 +H 2.521449 -0.877855 1.519447 +H 2.194271 0.650303 2.359521 +H 2.135423 2.184031 -0.264990 +H -1.538311 2.253025 -0.687569 +H -2.095606 1.102254 -1.913179 +H -0.380912 1.418533 -1.719045 diff --git a/structures_3d/WBSCNDJQPKSPII-KKUMJFAQSA-N.pdb b/structures_3d/WBSCNDJQPKSPII-KKUMJFAQSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cc64fc977291b4ea71c79d58ef0fb5b960f39bfc --- /dev/null +++ b/structures_3d/WBSCNDJQPKSPII-KKUMJFAQSA-N.pdb @@ -0,0 +1,92 @@ +HETATM 1 C1 UNL 1 3.739 -3.349 -0.960 1.00 0.00 C +HETATM 2 C2 UNL 1 5.256 -3.292 -1.166 1.00 0.00 C +HETATM 3 C3 UNL 1 6.028 -3.019 0.126 1.00 0.00 C +HETATM 4 N1 UNL 1 7.469 -3.067 -0.105 1.00 0.00 N +HETATM 5 C4 UNL 1 3.112 -1.991 -0.619 1.00 0.00 C +HETATM 6 C5 UNL 1 1.600 -2.092 -0.365 1.00 0.00 C +HETATM 7 C6 UNL 1 1.049 -0.759 0.182 1.00 0.00 C +HETATM 8 O1 UNL 1 0.618 -0.645 1.329 1.00 0.00 O +HETATM 9 N2 UNL 1 1.038 0.294 -0.710 1.00 0.00 N +HETATM 10 C7 UNL 1 0.401 1.573 -0.373 1.00 0.00 C +HETATM 11 C8 UNL 1 0.969 2.679 -1.271 1.00 0.00 C +HETATM 12 C9 UNL 1 0.584 4.080 -0.785 1.00 0.00 C +HETATM 13 C10 UNL 1 1.016 5.148 -1.799 1.00 0.00 C +HETATM 14 C11 UNL 1 0.651 6.569 -1.367 1.00 0.00 C +HETATM 15 N3 UNL 1 1.423 6.994 -0.198 1.00 0.00 N +HETATM 16 C12 UNL 1 -1.125 1.396 -0.572 1.00 0.00 C +HETATM 17 O2 UNL 1 -1.745 1.847 -1.533 1.00 0.00 O +HETATM 18 N4 UNL 1 -1.724 0.626 0.406 1.00 0.00 N +HETATM 19 C13 UNL 1 -3.068 0.079 0.210 1.00 0.00 C +HETATM 20 C14 UNL 1 -3.637 -0.373 1.559 1.00 0.00 C +HETATM 21 C15 UNL 1 -5.149 -0.617 1.516 1.00 0.00 C +HETATM 22 C16 UNL 1 -5.756 -0.925 2.891 1.00 0.00 C +HETATM 23 C17 UNL 1 -5.193 -2.169 3.586 1.00 0.00 C +HETATM 24 N5 UNL 1 -5.333 -3.365 2.765 1.00 0.00 N +HETATM 25 C18 UNL 1 -2.948 -1.100 -0.767 1.00 0.00 C +HETATM 26 O3 UNL 1 -1.945 -1.767 -0.997 1.00 0.00 O +HETATM 27 O4 UNL 1 -4.102 -1.373 -1.407 1.00 0.00 O +HETATM 28 N6 UNL 1 0.863 -2.496 -1.577 1.00 0.00 N +HETATM 29 H1 UNL 1 3.290 -3.729 -1.885 1.00 0.00 H +HETATM 30 H2 UNL 1 3.506 -4.073 -0.171 1.00 0.00 H +HETATM 31 H3 UNL 1 5.500 -2.536 -1.923 1.00 0.00 H +HETATM 32 H4 UNL 1 5.577 -4.260 -1.573 1.00 0.00 H +HETATM 33 H5 UNL 1 5.777 -2.034 0.528 1.00 0.00 H +HETATM 34 H6 UNL 1 5.769 -3.763 0.887 1.00 0.00 H +HETATM 35 H7 UNL 1 7.722 -3.980 -0.483 1.00 0.00 H +HETATM 36 H8 UNL 1 7.721 -2.389 -0.823 1.00 0.00 H +HETATM 37 H9 UNL 1 3.588 -1.579 0.279 1.00 0.00 H +HETATM 38 H10 UNL 1 3.317 -1.279 -1.430 1.00 0.00 H +HETATM 39 H11 UNL 1 1.412 -2.851 0.405 1.00 0.00 H +HETATM 40 H12 UNL 1 1.073 0.052 -1.691 1.00 0.00 H +HETATM 41 H13 UNL 1 0.598 1.802 0.681 1.00 0.00 H +HETATM 42 H14 UNL 1 0.641 2.535 -2.307 1.00 0.00 H +HETATM 43 H15 UNL 1 2.066 2.606 -1.286 1.00 0.00 H +HETATM 44 H16 UNL 1 -0.500 4.148 -0.633 1.00 0.00 H +HETATM 45 H17 UNL 1 1.057 4.265 0.187 1.00 0.00 H +HETATM 46 H18 UNL 1 0.524 4.946 -2.760 1.00 0.00 H +HETATM 47 H19 UNL 1 2.097 5.080 -1.979 1.00 0.00 H +HETATM 48 H20 UNL 1 0.857 7.257 -2.198 1.00 0.00 H +HETATM 49 H21 UNL 1 -0.422 6.636 -1.144 1.00 0.00 H +HETATM 50 H22 UNL 1 1.193 7.966 0.012 1.00 0.00 H +HETATM 51 H23 UNL 1 2.416 6.984 -0.432 1.00 0.00 H +HETATM 52 H24 UNL 1 -1.091 0.110 1.020 1.00 0.00 H +HETATM 53 H25 UNL 1 -3.683 0.859 -0.250 1.00 0.00 H +HETATM 54 H26 UNL 1 -3.425 0.391 2.320 1.00 0.00 H +HETATM 55 H27 UNL 1 -3.120 -1.288 1.880 1.00 0.00 H +HETATM 56 H28 UNL 1 -5.646 0.272 1.110 1.00 0.00 H +HETATM 57 H29 UNL 1 -5.380 -1.440 0.831 1.00 0.00 H +HETATM 58 H30 UNL 1 -6.840 -1.041 2.768 1.00 0.00 H +HETATM 59 H31 UNL 1 -5.607 -0.060 3.554 1.00 0.00 H +HETATM 60 H32 UNL 1 -4.140 -2.018 3.834 1.00 0.00 H +HETATM 61 H33 UNL 1 -5.722 -2.323 4.533 1.00 0.00 H +HETATM 62 H34 UNL 1 -4.929 -4.160 3.260 1.00 0.00 H +HETATM 63 H35 UNL 1 -6.321 -3.582 2.644 1.00 0.00 H +HETATM 64 H36 UNL 1 -3.885 -2.118 -2.009 1.00 0.00 H +HETATM 65 H37 UNL 1 1.067 -1.885 -2.363 1.00 0.00 H +HETATM 66 H38 UNL 1 -0.148 -2.409 -1.391 1.00 0.00 H +CONECT 1 2 5 29 30 +CONECT 2 3 31 32 +CONECT 3 4 33 34 +CONECT 4 35 36 +CONECT 5 6 37 38 +CONECT 6 7 28 39 +CONECT 7 8 8 9 +CONECT 9 10 40 +CONECT 10 11 16 41 +CONECT 11 12 42 43 +CONECT 12 13 44 45 +CONECT 13 14 46 47 +CONECT 14 15 48 49 +CONECT 15 50 51 +CONECT 16 17 17 18 +CONECT 18 19 52 +CONECT 19 20 25 53 +CONECT 20 21 54 55 +CONECT 21 22 56 57 +CONECT 22 23 58 59 +CONECT 23 24 60 61 +CONECT 24 62 63 +CONECT 25 26 26 27 +CONECT 27 64 +CONECT 28 65 66 +END diff --git a/structures_3d/WBSCNDJQPKSPII-KKUMJFAQSA-N.sdf b/structures_3d/WBSCNDJQPKSPII-KKUMJFAQSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..203d3db4abeae2f0e149891c5e7c037a236c31ec --- /dev/null +++ b/structures_3d/WBSCNDJQPKSPII-KKUMJFAQSA-N.sdf @@ -0,0 +1,136 @@ + + RDKit 3D + + 66 65 0 0 0 0 0 0 0 0999 V2000 + 3.7388 -3.3486 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2562 -3.2922 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0280 -3.0189 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4688 -3.0675 -0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1119 -1.9911 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6001 -2.0919 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0488 -0.7588 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6181 -0.6446 1.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0382 0.2936 -0.7102 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4007 1.5732 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9695 2.6790 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5844 4.0804 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0163 5.1479 -1.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6509 6.5692 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4225 6.9937 -0.1983 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1251 1.3956 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7453 1.8469 -1.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7241 0.6260 0.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0677 0.0790 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6375 -0.3731 1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1492 -0.6168 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7556 -0.9248 2.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1931 -2.1689 3.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3331 -3.3653 2.7646 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9481 -1.1004 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9454 -1.7666 -0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1017 -1.3733 -1.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8626 -2.4961 -1.5774 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2897 -3.7287 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5057 -4.0733 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4995 -2.5356 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5767 -4.2605 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7772 -2.0337 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7690 -3.7629 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7217 -3.9795 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7211 -2.3893 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5878 -1.5785 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3175 -1.2795 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4124 -2.8507 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0734 0.0524 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5977 1.8019 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6406 2.5348 -2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0665 2.6057 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4998 4.1480 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0575 4.2654 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5242 4.9455 -2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0967 5.0800 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8574 7.2567 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4216 6.6362 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1933 7.9655 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4158 6.9838 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0909 0.1104 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6834 0.8594 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4247 0.3915 2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1198 -1.2878 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6461 0.2720 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3797 -1.4395 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8397 -1.0412 2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6070 -0.0604 3.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1402 -2.0180 3.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7221 -2.3230 4.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9287 -4.1597 3.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3211 -3.5816 2.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8850 -2.1176 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0666 -1.8850 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1479 -2.4090 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 10 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 19 25 1 0 + 25 26 2 0 + 25 27 1 0 + 6 28 1 0 + 1 29 1 0 + 1 30 1 0 + 2 31 1 0 + 2 32 1 0 + 3 33 1 0 + 3 34 1 0 + 4 35 1 0 + 4 36 1 0 + 5 37 1 0 + 5 38 1 0 + 6 39 1 0 + 9 40 1 0 + 10 41 1 0 + 11 42 1 0 + 11 43 1 0 + 12 44 1 0 + 12 45 1 0 + 13 46 1 0 + 13 47 1 0 + 14 48 1 0 + 14 49 1 0 + 15 50 1 0 + 15 51 1 0 + 18 52 1 0 + 19 53 1 0 + 20 54 1 0 + 20 55 1 0 + 21 56 1 0 + 21 57 1 0 + 22 58 1 0 + 22 59 1 0 + 23 60 1 0 + 23 61 1 0 + 24 62 1 0 + 24 63 1 0 + 27 64 1 0 + 28 65 1 0 + 28 66 1 0 +M END diff --git a/structures_3d/WBSCNDJQPKSPII-KKUMJFAQSA-N.xyz b/structures_3d/WBSCNDJQPKSPII-KKUMJFAQSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7bbe02f67d1c8d4c36c4800887a90a1b8da8d3d1 --- /dev/null +++ b/structures_3d/WBSCNDJQPKSPII-KKUMJFAQSA-N.xyz @@ -0,0 +1,68 @@ +66 + +C 3.738800 -3.348556 -0.960431 +C 5.256158 -3.292213 -1.166175 +C 6.028036 -3.018941 0.125656 +N 7.468836 -3.067483 -0.104791 +C 3.111902 -1.991059 -0.619212 +C 1.600067 -2.091853 -0.364825 +C 1.048818 -0.758752 0.182249 +O 0.618085 -0.644616 1.329052 +N 1.038196 0.293579 -0.710162 +C 0.400678 1.573243 -0.373244 +C 0.969482 2.678993 -1.270572 +C 0.584407 4.080431 -0.785243 +C 1.016255 5.147873 -1.798500 +C 0.650948 6.569167 -1.367194 +N 1.422520 6.993673 -0.198263 +C -1.125147 1.395584 -0.572338 +O -1.745281 1.846856 -1.533024 +N -1.724139 0.626015 0.405984 +C -3.067723 0.078950 0.210247 +C -3.637473 -0.373066 1.558855 +C -5.149237 -0.616761 1.515706 +C -5.755595 -0.924772 2.891226 +C -5.193054 -2.168909 3.585580 +N -5.333143 -3.365298 2.764565 +C -2.948061 -1.100351 -0.766598 +O -1.945443 -1.766648 -0.996937 +O -4.101707 -1.373318 -1.407347 +N 0.862554 -2.496088 -1.577356 +H 3.289709 -3.728680 -1.885482 +H 3.505734 -4.073254 -0.170762 +H 5.499503 -2.535623 -1.923225 +H 5.576655 -4.260480 -1.572835 +H 5.777242 -2.033675 0.527872 +H 5.769013 -3.762857 0.886739 +H 7.721715 -3.979524 -0.482961 +H 7.721092 -2.389251 -0.822728 +H 3.587818 -1.578503 0.278793 +H 3.317458 -1.279491 -1.430245 +H 1.412375 -2.850716 0.405340 +H 1.073368 0.052366 -1.690680 +H 0.597745 1.801906 0.680998 +H 0.640649 2.534818 -2.307489 +H 2.066498 2.605696 -1.285743 +H -0.499804 4.147982 -0.632920 +H 1.057467 4.265376 0.187147 +H 0.524223 4.945507 -2.759564 +H 2.096676 5.080032 -1.979096 +H 0.857386 7.256742 -2.198118 +H -0.421605 6.636197 -1.143757 +H 1.193254 7.965525 0.011506 +H 2.415811 6.983843 -0.431946 +H -1.090889 0.110435 1.019632 +H -3.683429 0.859433 -0.249789 +H -3.424684 0.391463 2.319569 +H -3.119779 -1.287840 1.880300 +H -5.646059 0.271970 1.110469 +H -5.379729 -1.439507 0.831283 +H -6.839723 -1.041205 2.768367 +H -5.607046 -0.060375 3.553858 +H -4.140203 -2.018048 3.834158 +H -5.722108 -2.322979 4.533494 +H -4.928668 -4.159741 3.259531 +H -6.321091 -3.581572 2.644344 +H -3.885024 -2.117558 -2.009153 +H 1.066579 -1.885045 -2.362960 +H -0.147869 -2.409048 -1.390858 diff --git a/structures_3d/WCQSELKKYKHZCZ-UHFFFAOYSA-N.pdb b/structures_3d/WCQSELKKYKHZCZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..97f7a9ffdc496fd7aa1e3e056c82d8eede4d5fc5 --- /dev/null +++ b/structures_3d/WCQSELKKYKHZCZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,64 @@ +HETATM 1 F1 UNL 1 -6.619 -2.060 0.224 1.00 0.00 F +HETATM 2 C1 UNL 1 -5.540 -2.252 -0.582 1.00 0.00 C +HETATM 3 C2 UNL 1 -4.492 -1.171 -0.430 1.00 0.00 C +HETATM 4 C3 UNL 1 -4.313 -0.517 0.796 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.331 0.467 0.943 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.494 0.809 -0.130 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.679 0.158 -1.359 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.661 -0.826 -1.505 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.427 1.865 0.030 1.00 0.00 C +HETATM 10 N1 UNL 1 -0.044 1.394 0.545 1.00 0.00 N1+ +HETATM 11 C9 UNL 1 0.543 0.350 -0.427 1.00 0.00 C +HETATM 12 C10 UNL 1 1.963 -0.099 -0.169 1.00 0.00 C +HETATM 13 C11 UNL 1 3.042 0.547 -0.790 1.00 0.00 C +HETATM 14 C12 UNL 1 4.356 0.136 -0.546 1.00 0.00 C +HETATM 15 C13 UNL 1 4.620 -0.940 0.313 1.00 0.00 C +HETATM 16 C14 UNL 1 3.542 -1.590 0.930 1.00 0.00 C +HETATM 17 C15 UNL 1 2.228 -1.180 0.687 1.00 0.00 C +HETATM 18 C16 UNL 1 6.043 -1.369 0.595 1.00 0.00 C +HETATM 19 F2 UNL 1 6.572 -0.700 1.654 1.00 0.00 F +HETATM 20 F3 UNL 1 6.880 -1.146 -0.454 1.00 0.00 F +HETATM 21 F4 UNL 1 6.149 -2.693 0.890 1.00 0.00 F +HETATM 22 C17 UNL 1 -0.171 0.813 1.945 1.00 0.00 C +HETATM 23 C18 UNL 1 0.853 2.627 0.616 1.00 0.00 C +HETATM 24 F5 UNL 1 -5.047 -3.481 -0.270 1.00 0.00 F +HETATM 25 F6 UNL 1 -6.024 -2.347 -1.849 1.00 0.00 F +HETATM 26 H1 UNL 1 -4.953 -0.768 1.643 1.00 0.00 H +HETATM 27 H2 UNL 1 -3.244 0.967 1.907 1.00 0.00 H +HETATM 28 H3 UNL 1 -2.072 0.411 -2.227 1.00 0.00 H +HETATM 29 H4 UNL 1 -3.788 -1.320 -2.469 1.00 0.00 H +HETATM 30 H5 UNL 1 -1.251 2.362 -0.933 1.00 0.00 H +HETATM 31 H6 UNL 1 -1.779 2.640 0.723 1.00 0.00 H +HETATM 32 H7 UNL 1 0.474 0.781 -1.434 1.00 0.00 H +HETATM 33 H8 UNL 1 -0.115 -0.527 -0.402 1.00 0.00 H +HETATM 34 H9 UNL 1 2.880 1.373 -1.481 1.00 0.00 H +HETATM 35 H10 UNL 1 5.181 0.652 -1.038 1.00 0.00 H +HETATM 36 H11 UNL 1 3.726 -2.432 1.598 1.00 0.00 H +HETATM 37 H12 UNL 1 1.419 -1.728 1.167 1.00 0.00 H +HETATM 38 H13 UNL 1 0.829 0.672 2.365 1.00 0.00 H +HETATM 39 H14 UNL 1 -0.728 1.522 2.566 1.00 0.00 H +HETATM 40 H15 UNL 1 -0.693 -0.146 1.890 1.00 0.00 H +HETATM 41 H16 UNL 1 0.357 3.380 1.236 1.00 0.00 H +HETATM 42 H17 UNL 1 1.808 2.354 1.072 1.00 0.00 H +HETATM 43 H18 UNL 1 1.000 3.009 -0.399 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 24 25 +CONECT 3 4 8 8 +CONECT 4 5 5 26 +CONECT 5 6 27 +CONECT 6 7 7 9 +CONECT 7 8 28 +CONECT 8 29 +CONECT 9 10 30 31 +CONECT 10 11 22 23 +CONECT 11 12 32 33 +CONECT 12 13 17 17 +CONECT 13 14 14 34 +CONECT 14 15 35 +CONECT 15 16 16 18 +CONECT 16 17 36 +CONECT 17 37 +CONECT 18 19 20 21 +CONECT 22 38 39 40 +CONECT 23 41 42 43 +END diff --git a/structures_3d/WCQSELKKYKHZCZ-UHFFFAOYSA-N.sdf b/structures_3d/WCQSELKKYKHZCZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0df195ce1d44ff7756180f94b83ff6412582723f --- /dev/null +++ b/structures_3d/WCQSELKKYKHZCZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,93 @@ + + RDKit 3D + + 43 44 0 0 0 0 0 0 0 0999 V2000 + -6.6191 -2.0599 0.2237 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5400 -2.2520 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4919 -1.1710 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3134 -0.5170 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3314 0.4667 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4943 0.8086 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6791 0.1578 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6613 -0.8259 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4267 1.8649 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0444 1.3941 0.5453 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5430 0.3496 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9629 -0.0995 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0424 0.5474 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3556 0.1362 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6195 -0.9396 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5420 -1.5899 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2283 -1.1797 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0427 -1.3693 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5724 -0.6997 1.6537 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8805 -1.1460 -0.4536 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1489 -2.6929 0.8899 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1712 0.8135 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8532 2.6274 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0465 -3.4806 -0.2701 F 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0243 -2.3468 -1.8492 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9534 -0.7681 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2439 0.9670 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0720 0.4112 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7878 -1.3204 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2505 2.3621 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7789 2.6396 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4736 0.7810 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1147 -0.5271 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8803 1.3734 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1808 0.6525 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7264 -2.4321 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4188 -1.7276 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8288 0.6724 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7279 1.5224 2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6925 -0.1456 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3573 3.3803 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8083 2.3541 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9998 3.0089 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 15 18 1 0 + 18 19 1 0 + 18 20 1 0 + 18 21 1 0 + 10 22 1 0 + 10 23 1 0 + 2 24 1 0 + 2 25 1 0 + 8 3 2 0 + 17 12 2 0 + 4 26 1 0 + 5 27 1 0 + 7 28 1 0 + 8 29 1 0 + 9 30 1 0 + 9 31 1 0 + 11 32 1 0 + 11 33 1 0 + 13 34 1 0 + 14 35 1 0 + 16 36 1 0 + 17 37 1 0 + 22 38 1 0 + 22 39 1 0 + 22 40 1 0 + 23 41 1 0 + 23 42 1 0 + 23 43 1 0 +M CHG 1 10 1 +M END diff --git a/structures_3d/WCQSELKKYKHZCZ-UHFFFAOYSA-N.xyz b/structures_3d/WCQSELKKYKHZCZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8f87d0a4a47046be13912ec7ecea3716cc0b7911 --- /dev/null +++ b/structures_3d/WCQSELKKYKHZCZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,45 @@ +43 + +F -6.619130 -2.059938 0.223729 +C -5.539985 -2.252034 -0.581720 +C -4.491936 -1.171043 -0.430256 +C -4.313389 -0.516995 0.796415 +C -3.331372 0.466726 0.943466 +C -2.494321 0.808608 -0.129532 +C -2.679141 0.157780 -1.359422 +C -3.661343 -0.825930 -1.505084 +C -1.426739 1.864856 0.029638 +N -0.044429 1.394069 0.545257 +C 0.542960 0.349579 -0.426831 +C 1.962860 -0.099496 -0.168596 +C 3.042378 0.547448 -0.790027 +C 4.355636 0.136190 -0.545790 +C 4.619545 -0.939646 0.313136 +C 3.541982 -1.589946 0.930029 +C 2.228267 -1.179669 0.686756 +C 6.042732 -1.369301 0.594675 +F 6.572356 -0.699731 1.653680 +F 6.880468 -1.146003 -0.453599 +F 6.148874 -2.692871 0.889900 +C -0.171218 0.813458 1.945336 +C 0.853238 2.627386 0.615626 +F -5.046524 -3.480618 -0.270057 +F -6.024299 -2.346751 -1.849241 +H -4.953418 -0.768051 1.643429 +H -3.243890 0.966964 1.906764 +H -2.071987 0.411170 -2.227368 +H -3.787842 -1.320386 -2.469270 +H -1.250505 2.362067 -0.933330 +H -1.778950 2.639551 0.723498 +H 0.473589 0.780958 -1.433677 +H -0.114664 -0.527057 -0.401501 +H 2.880299 1.373396 -1.480982 +H 5.180788 0.652497 -1.038208 +H 3.726378 -2.432119 1.598375 +H 1.418815 -1.727587 1.167023 +H 0.828807 0.672402 2.364672 +H -0.727877 1.522418 2.565732 +H -0.692513 -0.145606 1.889784 +H 0.357350 3.380284 1.236424 +H 1.808349 2.354111 1.071783 +H 0.999804 3.008860 -0.399110 diff --git a/structures_3d/WCUXLLCKKVVCTQ-UHFFFAOYSA-M.pdb b/structures_3d/WCUXLLCKKVVCTQ-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..820ef224c9c53d5d9c5ec1bd3071f6b745e8e99d --- /dev/null +++ b/structures_3d/WCUXLLCKKVVCTQ-UHFFFAOYSA-M.pdb @@ -0,0 +1,2 @@ +HETATM 1 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +END diff --git a/structures_3d/WCUXLLCKKVVCTQ-UHFFFAOYSA-M.sdf b/structures_3d/WCUXLLCKKVVCTQ-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ad1f125295418df2091e8624fce1e7ef952be6b2 --- /dev/null +++ b/structures_3d/WCUXLLCKKVVCTQ-UHFFFAOYSA-M.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/WCUXLLCKKVVCTQ-UHFFFAOYSA-M.xyz b/structures_3d/WCUXLLCKKVVCTQ-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7d9d8ad4dd74afbc00f97307dd244ffcee7c6601 --- /dev/null +++ b/structures_3d/WCUXLLCKKVVCTQ-UHFFFAOYSA-M.xyz @@ -0,0 +1,3 @@ +1 + +Cl 0.000000 0.000000 0.000000 diff --git a/structures_3d/WDIHJSXYQDMJHN-UHFFFAOYSA-L.pdb b/structures_3d/WDIHJSXYQDMJHN-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..820ef224c9c53d5d9c5ec1bd3071f6b745e8e99d --- /dev/null +++ b/structures_3d/WDIHJSXYQDMJHN-UHFFFAOYSA-L.pdb @@ -0,0 +1,2 @@ +HETATM 1 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +END diff --git a/structures_3d/WDIHJSXYQDMJHN-UHFFFAOYSA-L.sdf b/structures_3d/WDIHJSXYQDMJHN-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ad1f125295418df2091e8624fce1e7ef952be6b2 --- /dev/null +++ b/structures_3d/WDIHJSXYQDMJHN-UHFFFAOYSA-L.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/WDIHJSXYQDMJHN-UHFFFAOYSA-L.xyz b/structures_3d/WDIHJSXYQDMJHN-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7d9d8ad4dd74afbc00f97307dd244ffcee7c6601 --- /dev/null +++ b/structures_3d/WDIHJSXYQDMJHN-UHFFFAOYSA-L.xyz @@ -0,0 +1,3 @@ +1 + +Cl 0.000000 0.000000 0.000000 diff --git a/structures_3d/WDIPHUVFRNKFHY-UHFFFAOYSA-N.pdb b/structures_3d/WDIPHUVFRNKFHY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c31806223edda08421a6b2f04a4ade0f9f4c9eb1 --- /dev/null +++ b/structures_3d/WDIPHUVFRNKFHY-UHFFFAOYSA-N.pdb @@ -0,0 +1,54 @@ +HETATM 1 C1 UNL 1 -4.438 2.709 -0.439 1.00 0.00 C +HETATM 2 O1 UNL 1 -4.610 1.369 0.014 1.00 0.00 O +HETATM 3 C2 UNL 1 -3.497 0.591 0.134 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.739 -0.709 0.579 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.693 -1.621 0.750 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.362 -1.248 0.477 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.144 0.069 0.026 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.193 0.975 -0.144 1.00 0.00 C +HETATM 9 O2 UNL 1 0.149 0.546 -0.308 1.00 0.00 O1+ +HETATM 10 C8 UNL 1 1.254 -0.311 -0.051 1.00 0.00 C +HETATM 11 C9 UNL 1 1.028 -1.620 0.379 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.258 -2.107 0.636 1.00 0.00 C +HETATM 13 C11 UNL 1 -0.417 -3.534 1.100 1.00 0.00 C +HETATM 14 C12 UNL 1 2.572 0.294 -0.317 1.00 0.00 C +HETATM 15 C13 UNL 1 2.636 1.539 -0.977 1.00 0.00 C +HETATM 16 C14 UNL 1 3.858 2.158 -1.256 1.00 0.00 C +HETATM 17 C15 UNL 1 5.048 1.548 -0.877 1.00 0.00 C +HETATM 18 C16 UNL 1 5.017 0.323 -0.218 1.00 0.00 C +HETATM 19 C17 UNL 1 3.794 -0.297 0.061 1.00 0.00 C +HETATM 20 H1 UNL 1 -3.816 3.281 0.257 1.00 0.00 H +HETATM 21 H2 UNL 1 -5.425 3.180 -0.474 1.00 0.00 H +HETATM 22 H3 UNL 1 -4.019 2.730 -1.450 1.00 0.00 H +HETATM 23 H4 UNL 1 -4.763 -1.018 0.798 1.00 0.00 H +HETATM 24 H5 UNL 1 -2.945 -2.621 1.102 1.00 0.00 H +HETATM 25 H6 UNL 1 -1.940 1.967 -0.499 1.00 0.00 H +HETATM 26 H7 UNL 1 1.877 -2.286 0.520 1.00 0.00 H +HETATM 27 H8 UNL 1 -0.833 -3.559 2.112 1.00 0.00 H +HETATM 28 H9 UNL 1 -1.073 -4.085 0.418 1.00 0.00 H +HETATM 29 H10 UNL 1 0.543 -4.059 1.124 1.00 0.00 H +HETATM 30 H11 UNL 1 1.722 2.045 -1.287 1.00 0.00 H +HETATM 31 H12 UNL 1 3.880 3.118 -1.769 1.00 0.00 H +HETATM 32 H13 UNL 1 6.000 2.028 -1.092 1.00 0.00 H +HETATM 33 H14 UNL 1 5.951 -0.148 0.083 1.00 0.00 H +HETATM 34 H15 UNL 1 3.837 -1.247 0.590 1.00 0.00 H +CONECT 1 2 20 21 22 +CONECT 2 3 +CONECT 3 4 4 8 +CONECT 4 5 23 +CONECT 5 6 6 24 +CONECT 6 7 12 +CONECT 7 8 8 9 +CONECT 8 25 +CONECT 9 10 10 +CONECT 10 11 14 +CONECT 11 12 12 26 +CONECT 12 13 +CONECT 13 27 28 29 +CONECT 14 15 15 19 +CONECT 15 16 30 +CONECT 16 17 17 31 +CONECT 17 18 32 +CONECT 18 19 19 33 +CONECT 19 34 +END diff --git a/structures_3d/WDIPHUVFRNKFHY-UHFFFAOYSA-N.sdf b/structures_3d/WDIPHUVFRNKFHY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..23995163cd019737d6f75a72ef3099b800c081ae --- /dev/null +++ b/structures_3d/WDIPHUVFRNKFHY-UHFFFAOYSA-N.sdf @@ -0,0 +1,76 @@ + + RDKit 3D + + 34 36 0 0 0 0 0 0 0 0999 V2000 + -4.4383 2.7086 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6099 1.3689 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4969 0.5908 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7394 -0.7088 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6927 -1.6208 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3618 -1.2478 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1439 0.0692 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1930 0.9755 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1485 0.5459 -0.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2545 -0.3108 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0281 -1.6197 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2582 -2.1067 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4172 -3.5338 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5719 0.2941 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6365 1.5385 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8578 2.1578 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0476 1.5476 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0168 0.3231 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7935 -0.2973 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8163 3.2806 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4251 3.1798 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0191 2.7297 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7630 -1.0179 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9446 -2.6207 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9402 1.9671 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8766 -2.2859 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8328 -3.5587 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0726 -4.0851 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5435 -4.0593 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7215 2.0452 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8804 3.1176 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0000 2.0285 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9513 -0.1484 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8366 -1.2468 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 10 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 + 12 6 1 0 + 1 20 1 0 + 1 21 1 0 + 1 22 1 0 + 4 23 1 0 + 5 24 1 0 + 8 25 1 0 + 11 26 1 0 + 13 27 1 0 + 13 28 1 0 + 13 29 1 0 + 15 30 1 0 + 16 31 1 0 + 17 32 1 0 + 18 33 1 0 + 19 34 1 0 +M CHG 1 9 1 +M END diff --git a/structures_3d/WDIPHUVFRNKFHY-UHFFFAOYSA-N.xyz b/structures_3d/WDIPHUVFRNKFHY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..14558dd6128778b7308413f139d907b22c253b65 --- /dev/null +++ b/structures_3d/WDIPHUVFRNKFHY-UHFFFAOYSA-N.xyz @@ -0,0 +1,36 @@ +34 + +C -4.438286 2.708591 -0.438891 +O -4.609862 1.368917 0.013628 +C -3.496882 0.590764 0.133741 +C -3.739401 -0.708835 0.579296 +C -2.692681 -1.620823 0.749736 +C -1.361825 -1.247845 0.476758 +C -1.143897 0.069247 0.025543 +C -2.193018 0.975474 -0.144302 +O 0.148503 0.545943 -0.307877 +C 1.254485 -0.310840 -0.050665 +C 1.028063 -1.619685 0.379166 +C -0.258201 -2.106686 0.635506 +C -0.417221 -3.533811 1.099844 +C 2.571867 0.294099 -0.317372 +C 2.636475 1.538516 -0.977379 +C 3.857794 2.157821 -1.256163 +C 5.047570 1.547631 -0.876888 +C 5.016821 0.323085 -0.217886 +C 3.793545 -0.297301 0.061000 +H -3.816348 3.280629 0.257324 +H -5.425091 3.179766 -0.473740 +H -4.019084 2.729747 -1.450106 +H -4.762994 -1.017852 0.798255 +H -2.944613 -2.620677 1.102430 +H -1.940220 1.967068 -0.499478 +H 1.876614 -2.285862 0.520257 +H -0.832771 -3.558711 2.112293 +H -1.072587 -4.085115 0.417870 +H 0.543473 -4.059310 1.123502 +H 1.721548 2.045243 -1.287117 +H 3.880372 3.117641 -1.768949 +H 6.000008 2.028460 -1.092119 +H 5.951269 -0.148443 0.082693 +H 3.836575 -1.246843 0.590090 diff --git a/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-N.pdb b/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9238e995dae72efebf13b9dd7726c02fbe6a0171 --- /dev/null +++ b/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 -2.316 -1.672 -0.596 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.557 -1.090 -0.339 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.635 0.198 0.186 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.451 0.926 0.352 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.198 0.374 0.108 1.00 0.00 C +HETATM 6 N1 UNL 1 -0.095 1.114 0.327 1.00 0.00 N +HETATM 7 C6 UNL 1 1.116 0.578 0.092 1.00 0.00 C +HETATM 8 C7 UNL 1 1.279 -0.735 -0.384 1.00 0.00 C +HETATM 9 C8 UNL 1 2.564 -1.242 -0.631 1.00 0.00 C +HETATM 10 C9 UNL 1 3.688 -0.452 -0.391 1.00 0.00 C +HETATM 11 C10 UNL 1 3.547 0.830 0.135 1.00 0.00 C +HETATM 12 C11 UNL 1 2.257 1.340 0.318 1.00 0.00 C +HETATM 13 N2 UNL 1 4.663 1.665 0.263 1.00 0.00 N +HETATM 14 C12 UNL 1 0.128 -1.496 -0.612 1.00 0.00 C +HETATM 15 C13 UNL 1 -1.136 -0.948 -0.367 1.00 0.00 C +HETATM 16 N3 UNL 1 -4.878 0.825 0.331 1.00 0.00 N +HETATM 17 H1 UNL 1 -2.277 -2.685 -0.988 1.00 0.00 H +HETATM 18 H2 UNL 1 -4.462 -1.652 -0.553 1.00 0.00 H +HETATM 19 H3 UNL 1 -2.496 1.959 0.688 1.00 0.00 H +HETATM 20 H4 UNL 1 2.698 -2.247 -1.024 1.00 0.00 H +HETATM 21 H5 UNL 1 4.675 -0.848 -0.618 1.00 0.00 H +HETATM 22 H6 UNL 1 2.125 2.365 0.655 1.00 0.00 H +HETATM 23 H7 UNL 1 5.534 1.172 0.430 1.00 0.00 H +HETATM 24 H8 UNL 1 4.527 2.438 0.909 1.00 0.00 H +HETATM 25 H9 UNL 1 0.215 -2.513 -0.986 1.00 0.00 H +HETATM 26 H10 UNL 1 -4.870 1.610 0.975 1.00 0.00 H +HETATM 27 H11 UNL 1 -5.647 0.187 0.509 1.00 0.00 H +CONECT 1 2 2 15 17 +CONECT 2 3 18 +CONECT 3 4 4 16 +CONECT 4 5 19 +CONECT 5 6 6 15 +CONECT 6 7 +CONECT 7 8 12 12 +CONECT 8 9 9 14 +CONECT 9 10 20 +CONECT 10 11 11 21 +CONECT 11 12 13 +CONECT 12 22 +CONECT 13 23 24 +CONECT 14 15 15 25 +CONECT 16 26 27 +END diff --git a/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-N.sdf b/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f0406ece402963498c5cd75ea9fec2411fa4e40d --- /dev/null +++ b/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-N.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + -2.3158 -1.6722 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5570 -1.0904 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6346 0.1976 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4510 0.9258 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1983 0.3744 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0955 1.1138 0.3273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1164 0.5783 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2791 -0.7349 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5644 -1.2423 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6883 -0.4522 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5470 0.8302 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2568 1.3404 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6634 1.6653 0.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1277 -1.4959 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1356 -0.9476 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8779 0.8249 0.3309 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2771 -2.6854 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4621 -1.6525 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4955 1.9585 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6979 -2.2472 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6747 -0.8477 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1248 2.3655 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5345 1.1717 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5273 2.4379 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2147 -2.5132 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8699 1.6102 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6468 0.1869 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 11 13 1 0 + 8 14 1 0 + 14 15 2 0 + 3 16 1 0 + 15 1 1 0 + 15 5 1 0 + 12 7 2 0 + 1 17 1 0 + 2 18 1 0 + 4 19 1 0 + 9 20 1 0 + 10 21 1 0 + 12 22 1 0 + 13 23 1 0 + 13 24 1 0 + 14 25 1 0 + 16 26 1 0 + 16 27 1 0 +M END diff --git a/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-N.xyz b/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2b2829a6122fd405add2551f79ca571e1f43b3d6 --- /dev/null +++ b/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C -2.315795 -1.672186 -0.596147 +C -3.557001 -1.090397 -0.339164 +C -3.634602 0.197631 0.185569 +C -2.451037 0.925759 0.351922 +C -1.198307 0.374427 0.108070 +N -0.095466 1.113831 0.327296 +C 1.116442 0.578316 0.091629 +C 1.279085 -0.734882 -0.384040 +C 2.564433 -1.242323 -0.630814 +C 3.688331 -0.452210 -0.390630 +C 3.546979 0.830202 0.134558 +C 2.256824 1.340438 0.318484 +N 4.663361 1.665326 0.263131 +C 0.127734 -1.495936 -0.612479 +C -1.135588 -0.947572 -0.366888 +N -4.877851 0.824913 0.330902 +H -2.277122 -2.685436 -0.988320 +H -4.462119 -1.652483 -0.553038 +H -2.495527 1.958522 0.688284 +H 2.697947 -2.247219 -1.023662 +H 4.674660 -0.847692 -0.617940 +H 2.124839 2.365494 0.655471 +H 5.534477 1.171739 0.430021 +H 4.527307 2.437899 0.908509 +H 0.214683 -2.513198 -0.986053 +H -4.869852 1.610175 0.975256 +H -5.646835 0.186862 0.509447 diff --git a/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-O.pdb b/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9381aac221b555d5e113f2fc1f70821cf2f47a48 --- /dev/null +++ b/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-O.pdb @@ -0,0 +1,45 @@ +HETATM 1 N1 UNL 1 4.763 1.333 0.353 1.00 0.00 N +HETATM 2 C1 UNL 1 3.603 0.568 0.251 1.00 0.00 C +HETATM 3 C2 UNL 1 2.361 1.191 0.108 1.00 0.00 C +HETATM 4 C3 UNL 1 1.179 0.441 0.147 1.00 0.00 C +HETATM 5 N2 UNL 1 -0.016 1.039 -0.009 1.00 0.00 N1+ +HETATM 6 C4 UNL 1 -1.192 0.386 0.017 1.00 0.00 C +HETATM 7 C5 UNL 1 -2.396 1.080 -0.155 1.00 0.00 C +HETATM 8 C6 UNL 1 -3.618 0.405 -0.108 1.00 0.00 C +HETATM 9 N3 UNL 1 -4.800 1.074 -0.419 1.00 0.00 N +HETATM 10 C7 UNL 1 -3.613 -0.985 0.026 1.00 0.00 C +HETATM 11 C8 UNL 1 -2.419 -1.690 0.208 1.00 0.00 C +HETATM 12 C9 UNL 1 -1.195 -1.012 0.211 1.00 0.00 C +HETATM 13 C10 UNL 1 0.026 -1.674 0.385 1.00 0.00 C +HETATM 14 C11 UNL 1 1.225 -0.953 0.359 1.00 0.00 C +HETATM 15 C12 UNL 1 2.469 -1.566 0.549 1.00 0.00 C +HETATM 16 C13 UNL 1 3.640 -0.802 0.518 1.00 0.00 C +HETATM 17 H1 UNL 1 4.776 2.218 -0.144 1.00 0.00 H +HETATM 18 H2 UNL 1 5.634 0.821 0.223 1.00 0.00 H +HETATM 19 H3 UNL 1 2.330 2.270 -0.023 1.00 0.00 H +HETATM 20 H4 UNL 1 -0.031 2.045 -0.155 1.00 0.00 H +HETATM 21 H5 UNL 1 -2.398 2.152 -0.335 1.00 0.00 H +HETATM 22 H6 UNL 1 -4.841 2.063 -0.194 1.00 0.00 H +HETATM 23 H7 UNL 1 -5.656 0.594 -0.144 1.00 0.00 H +HETATM 24 H8 UNL 1 -4.550 -1.540 -0.009 1.00 0.00 H +HETATM 25 H9 UNL 1 -2.462 -2.772 0.330 1.00 0.00 H +HETATM 26 H10 UNL 1 0.042 -2.753 0.542 1.00 0.00 H +HETATM 27 H11 UNL 1 2.545 -2.636 0.740 1.00 0.00 H +HETATM 28 H12 UNL 1 4.593 -1.296 0.706 1.00 0.00 H +CONECT 1 2 17 18 +CONECT 2 3 3 16 +CONECT 3 4 19 +CONECT 4 5 5 14 +CONECT 5 6 20 +CONECT 6 7 7 12 +CONECT 7 8 21 +CONECT 8 9 10 10 +CONECT 9 22 23 +CONECT 10 11 24 +CONECT 11 12 12 25 +CONECT 12 13 +CONECT 13 14 14 26 +CONECT 14 15 +CONECT 15 16 16 27 +CONECT 16 28 +END diff --git a/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-O.sdf b/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c492e4212be17ac1c26406874b699d6b7eed7498 --- /dev/null +++ b/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-O.sdf @@ -0,0 +1,64 @@ + + RDKit 3D + + 28 30 0 0 0 0 0 0 0 0999 V2000 + 4.7632 1.3326 0.3531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6027 0.5682 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3612 1.1915 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1792 0.4407 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0159 1.0389 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1918 0.3855 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3961 1.0803 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6177 0.4053 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8001 1.0737 -0.4188 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6126 -0.9853 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4190 -1.6902 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1950 -1.0118 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0257 -1.6735 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2251 -0.9532 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4690 -1.5657 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6400 -0.8025 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7755 2.2181 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6339 0.8205 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3304 2.2697 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0314 2.0447 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3982 2.1518 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8412 2.0633 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6555 0.5940 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5498 -1.5402 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4624 -2.7720 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0422 -2.7527 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5453 -2.6357 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5933 -1.2960 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 2 1 0 + 14 4 1 0 + 12 6 1 0 + 1 17 1 0 + 1 18 1 0 + 3 19 1 0 + 5 20 1 0 + 7 21 1 0 + 9 22 1 0 + 9 23 1 0 + 10 24 1 0 + 11 25 1 0 + 13 26 1 0 + 15 27 1 0 + 16 28 1 0 +M CHG 1 5 1 +M END diff --git a/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-O.xyz b/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f24effbe2dc7b18c0962aa2ecd8249b434280050 --- /dev/null +++ b/structures_3d/WDVSHHCDHLJJJR-UHFFFAOYSA-O.xyz @@ -0,0 +1,30 @@ +28 + +N 4.763159 1.332580 0.353078 +C 3.602735 0.568182 0.250554 +C 2.361244 1.191487 0.108458 +C 1.179169 0.440708 0.146791 +N -0.015930 1.038900 -0.008987 +C -1.191839 0.385512 0.017200 +C -2.396078 1.080291 -0.154635 +C -3.617662 0.405342 -0.107980 +N -4.800056 1.073718 -0.418814 +C -3.612622 -0.985259 0.025803 +C -2.419047 -1.690209 0.208331 +C -1.194964 -1.011782 0.211027 +C 0.025660 -1.673519 0.385367 +C 1.225093 -0.953194 0.358772 +C 2.468971 -1.565707 0.549156 +C 3.640034 -0.802459 0.518223 +H 4.775520 2.218081 -0.143996 +H 5.633858 0.820508 0.222920 +H 2.330408 2.269674 -0.023304 +H -0.031352 2.044692 -0.155220 +H -2.398204 2.151792 -0.335413 +H -4.841167 2.063302 -0.194356 +H -5.655547 0.593992 -0.144454 +H -4.549781 -1.540172 -0.009229 +H -2.462402 -2.772040 0.330226 +H 0.042209 -2.752721 0.542271 +H 2.545320 -2.635663 0.740105 +H 4.593270 -1.296038 0.705692 diff --git a/structures_3d/WECUIGDEWBNQJJ-UHFFFAOYSA-N.pdb b/structures_3d/WECUIGDEWBNQJJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d681bdb1f36038df35e8dc62b0ba6df0531c5808 --- /dev/null +++ b/structures_3d/WECUIGDEWBNQJJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 -3.397 -0.549 -0.961 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.460 -0.442 0.241 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.020 -0.165 -0.217 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.017 -0.165 0.942 1.00 0.00 C +HETATM 5 C5 UNL 1 1.397 0.024 0.448 1.00 0.00 C +HETATM 6 C6 UNL 1 1.925 1.311 0.284 1.00 0.00 C +HETATM 7 C7 UNL 1 3.226 1.487 -0.190 1.00 0.00 C +HETATM 8 C8 UNL 1 4.009 0.378 -0.508 1.00 0.00 C +HETATM 9 C9 UNL 1 3.491 -0.906 -0.354 1.00 0.00 C +HETATM 10 C10 UNL 1 2.190 -1.084 0.120 1.00 0.00 C +HETATM 11 N1 UNL 1 -2.934 0.612 1.140 1.00 0.00 N +HETATM 12 H1 UNL 1 -3.415 0.380 -1.542 1.00 0.00 H +HETATM 13 H2 UNL 1 -3.078 -1.357 -1.628 1.00 0.00 H +HETATM 14 H3 UNL 1 -4.422 -0.769 -0.643 1.00 0.00 H +HETATM 15 H4 UNL 1 -2.484 -1.393 0.786 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.972 0.795 -0.750 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.727 -0.933 -0.946 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.252 0.629 1.661 1.00 0.00 H +HETATM 19 H8 UNL 1 -0.084 -1.108 1.499 1.00 0.00 H +HETATM 20 H9 UNL 1 1.324 2.184 0.526 1.00 0.00 H +HETATM 21 H10 UNL 1 3.629 2.489 -0.311 1.00 0.00 H +HETATM 22 H11 UNL 1 5.022 0.516 -0.876 1.00 0.00 H +HETATM 23 H12 UNL 1 4.100 -1.771 -0.603 1.00 0.00 H +HETATM 24 H13 UNL 1 1.798 -2.092 0.233 1.00 0.00 H +HETATM 25 H14 UNL 1 -2.951 1.504 0.645 1.00 0.00 H +HETATM 26 H15 UNL 1 -3.899 0.425 1.408 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 11 15 +CONECT 3 4 16 17 +CONECT 4 5 18 19 +CONECT 5 6 6 10 +CONECT 6 7 20 +CONECT 7 8 8 21 +CONECT 8 9 22 +CONECT 9 10 10 23 +CONECT 10 24 +CONECT 11 25 26 +END diff --git a/structures_3d/WECUIGDEWBNQJJ-UHFFFAOYSA-N.sdf b/structures_3d/WECUIGDEWBNQJJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6e05c8eb6e892e48bfea55a44859d793d8681923 --- /dev/null +++ b/structures_3d/WECUIGDEWBNQJJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 26 0 0 0 0 0 0 0 0999 V2000 + -3.3970 -0.5493 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4600 -0.4418 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0200 -0.1650 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0172 -0.1647 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3972 0.0237 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9253 1.3112 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2263 1.4868 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0090 0.3784 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4912 -0.9064 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1903 -1.0839 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9338 0.6123 1.1397 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4148 0.3796 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0779 -1.3573 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4221 -0.7692 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4839 -1.3930 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9723 0.7948 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7268 -0.9326 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2524 0.6294 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0839 -1.1077 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3237 2.1842 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6285 2.4890 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0220 0.5157 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1004 -1.7711 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7981 -2.0919 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9505 1.5042 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8995 0.4246 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 2 11 1 0 + 10 5 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 6 20 1 0 + 7 21 1 0 + 8 22 1 0 + 9 23 1 0 + 10 24 1 0 + 11 25 1 0 + 11 26 1 0 +M END diff --git a/structures_3d/WECUIGDEWBNQJJ-UHFFFAOYSA-N.xyz b/structures_3d/WECUIGDEWBNQJJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a91c9a4adbf920ac481820c3bfc708da099754b5 --- /dev/null +++ b/structures_3d/WECUIGDEWBNQJJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -3.397035 -0.549263 -0.961176 +C -2.459982 -0.441813 0.241494 +C -1.019978 -0.165015 -0.217186 +C -0.017171 -0.164680 0.942219 +C 1.397226 0.023704 0.448097 +C 1.925311 1.311164 0.283900 +C 3.226300 1.486798 -0.189969 +C 4.009008 0.378356 -0.507863 +C 3.491178 -0.906380 -0.353588 +C 2.190298 -1.083902 0.120243 +N -2.933752 0.612253 1.139708 +H -3.414777 0.379628 -1.542318 +H -3.077889 -1.357264 -1.628325 +H -4.422109 -0.769246 -0.642797 +H -2.483945 -1.393006 0.786095 +H -0.972292 0.794780 -0.749553 +H -0.726792 -0.932605 -0.946031 +H -0.252384 0.629424 1.661369 +H -0.083851 -1.107719 1.499442 +H 1.323677 2.184240 0.526263 +H 3.628511 2.488993 -0.311077 +H 5.021964 0.515747 -0.876283 +H 4.100366 -1.771095 -0.602655 +H 1.798114 -2.091860 0.233058 +H -2.950516 1.504208 0.645247 +H -3.899482 0.424552 1.408365 diff --git a/structures_3d/WEEGYLXZBRQIMU-UHFFFAOYSA-N.pdb b/structures_3d/WEEGYLXZBRQIMU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f017f567f258bcedb99431e14526ea365eba5b55 --- /dev/null +++ b/structures_3d/WEEGYLXZBRQIMU-UHFFFAOYSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 -2.192 0.791 -0.863 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.229 0.176 0.163 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.621 -1.169 -0.334 1.00 0.00 C +HETATM 4 C4 UNL 1 0.188 -0.921 -1.622 1.00 0.00 C +HETATM 5 C5 UNL 1 1.194 0.208 -1.370 1.00 0.00 C +HETATM 6 C6 UNL 1 1.142 0.630 0.111 1.00 0.00 C +HETATM 7 O1 UNL 1 -0.178 1.139 0.392 1.00 0.00 O +HETATM 8 C7 UNL 1 1.399 -0.585 1.023 1.00 0.00 C +HETATM 9 C8 UNL 1 0.387 -1.692 0.707 1.00 0.00 C +HETATM 10 C9 UNL 1 2.137 1.750 0.397 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.991 0.013 1.487 1.00 0.00 C +HETATM 12 H1 UNL 1 -1.674 1.105 -1.775 1.00 0.00 H +HETATM 13 H2 UNL 1 -2.654 1.702 -0.465 1.00 0.00 H +HETATM 14 H3 UNL 1 -2.989 0.091 -1.133 1.00 0.00 H +HETATM 15 H4 UNL 1 -1.400 -1.917 -0.515 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.467 -0.669 -2.463 1.00 0.00 H +HETATM 17 H6 UNL 1 0.718 -1.833 -1.920 1.00 0.00 H +HETATM 18 H7 UNL 1 2.202 -0.120 -1.652 1.00 0.00 H +HETATM 19 H8 UNL 1 0.936 1.059 -2.012 1.00 0.00 H +HETATM 20 H9 UNL 1 1.286 -0.295 2.075 1.00 0.00 H +HETATM 21 H10 UNL 1 2.420 -0.965 0.898 1.00 0.00 H +HETATM 22 H11 UNL 1 0.910 -2.576 0.321 1.00 0.00 H +HETATM 23 H12 UNL 1 -0.118 -2.021 1.622 1.00 0.00 H +HETATM 24 H13 UNL 1 2.064 2.079 1.439 1.00 0.00 H +HETATM 25 H14 UNL 1 3.167 1.433 0.204 1.00 0.00 H +HETATM 26 H15 UNL 1 1.922 2.629 -0.221 1.00 0.00 H +HETATM 27 H16 UNL 1 -2.772 -0.750 1.407 1.00 0.00 H +HETATM 28 H17 UNL 1 -1.324 -0.249 2.314 1.00 0.00 H +HETATM 29 H18 UNL 1 -2.462 0.958 1.783 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 7 11 +CONECT 3 4 9 15 +CONECT 4 5 16 17 +CONECT 5 6 18 19 +CONECT 6 7 8 10 +CONECT 8 9 20 21 +CONECT 9 22 23 +CONECT 10 24 25 26 +CONECT 11 27 28 29 +END diff --git a/structures_3d/WEEGYLXZBRQIMU-UHFFFAOYSA-N.sdf b/structures_3d/WEEGYLXZBRQIMU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..96c86ea07fa9825126f7c1a0ecb5213e9d1a2cd9 --- /dev/null +++ b/structures_3d/WEEGYLXZBRQIMU-UHFFFAOYSA-N.sdf @@ -0,0 +1,64 @@ + + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + -2.1919 0.7910 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2285 0.1759 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6211 -1.1688 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1876 -0.9209 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1942 0.2077 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1419 0.6298 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1778 1.1390 0.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3987 -0.5848 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3867 -1.6922 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1370 1.7497 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9910 0.0129 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6736 1.1050 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6544 1.7021 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9890 0.0910 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4003 -1.9174 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4670 -0.6685 -2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7185 -1.8334 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2015 -0.1201 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9365 1.0588 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2858 -0.2947 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4195 -0.9647 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9101 -2.5757 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1179 -2.0212 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0637 2.0787 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1671 1.4334 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9217 2.6287 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7719 -0.7502 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3241 -0.2489 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4622 0.9578 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 6 10 1 0 + 2 11 1 0 + 7 2 1 0 + 9 3 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 8 20 1 0 + 8 21 1 0 + 9 22 1 0 + 9 23 1 0 + 10 24 1 0 + 10 25 1 0 + 10 26 1 0 + 11 27 1 0 + 11 28 1 0 + 11 29 1 0 +M END diff --git a/structures_3d/WEEGYLXZBRQIMU-UHFFFAOYSA-N.xyz b/structures_3d/WEEGYLXZBRQIMU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0bb6558c4b6132afdf8f48bea7dbc7db4c40b843 --- /dev/null +++ b/structures_3d/WEEGYLXZBRQIMU-UHFFFAOYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C -2.191885 0.791039 -0.863148 +C -1.228521 0.175919 0.163256 +C -0.621066 -1.168795 -0.333924 +C 0.187629 -0.920889 -1.621810 +C 1.194187 0.207655 -1.369960 +C 1.141893 0.629791 0.110932 +O -0.177779 1.139008 0.392332 +C 1.398748 -0.584833 1.023447 +C 0.386728 -1.692159 0.707488 +C 2.136973 1.749667 0.396689 +C -1.991011 0.012910 1.486881 +H -1.673581 1.104990 -1.774542 +H -2.654363 1.702117 -0.464931 +H -2.989029 0.091036 -1.133329 +H -1.400338 -1.917369 -0.515181 +H -0.467047 -0.668536 -2.462915 +H 0.718479 -1.833434 -1.920425 +H 2.201516 -0.120097 -1.652458 +H 0.936483 1.058844 -2.012433 +H 1.285846 -0.294719 2.075487 +H 2.419529 -0.964681 0.898322 +H 0.910109 -2.575685 0.321271 +H -0.117856 -2.021229 1.622280 +H 2.063712 2.078733 1.439439 +H 3.167081 1.433381 0.203888 +H 1.921710 2.628670 -0.221370 +H -2.771878 -0.750227 1.407459 +H -1.324090 -0.248907 2.314231 +H -2.462180 0.957801 1.783026 diff --git a/structures_3d/WEEPMIZXGXTKSO-UHFFFAOYSA-N.pdb b/structures_3d/WEEPMIZXGXTKSO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6f08fb1f5521d5e8b11777c20b06966e68f5adc1 --- /dev/null +++ b/structures_3d/WEEPMIZXGXTKSO-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 -0.741 0.045 -0.002 1.00 0.00 C +HETATM 2 C2 UNL 1 0.741 -0.045 0.002 1.00 0.00 C +HETATM 3 N1 UNL 1 1.424 1.048 -0.444 1.00 0.00 N +HETATM 4 C3 UNL 1 2.775 0.992 -0.450 1.00 0.00 C +HETATM 5 C4 UNL 1 3.505 -0.106 -0.032 1.00 0.00 C +HETATM 6 C5 UNL 1 2.808 -1.217 0.422 1.00 0.00 C +HETATM 7 C6 UNL 1 1.415 -1.188 0.440 1.00 0.00 C +HETATM 8 N2 UNL 1 -1.424 -1.048 0.444 1.00 0.00 N +HETATM 9 C7 UNL 1 -2.775 -0.992 0.450 1.00 0.00 C +HETATM 10 C8 UNL 1 -3.505 0.106 0.032 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.808 1.217 -0.422 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.415 1.188 -0.440 1.00 0.00 C +HETATM 13 H1 UNL 1 3.272 1.886 -0.814 1.00 0.00 H +HETATM 14 H2 UNL 1 4.588 -0.096 -0.059 1.00 0.00 H +HETATM 15 H3 UNL 1 3.339 -2.101 0.760 1.00 0.00 H +HETATM 16 H4 UNL 1 0.860 -2.052 0.793 1.00 0.00 H +HETATM 17 H5 UNL 1 -3.272 -1.886 0.814 1.00 0.00 H +HETATM 18 H6 UNL 1 -4.588 0.096 0.059 1.00 0.00 H +HETATM 19 H7 UNL 1 -3.339 2.101 -0.760 1.00 0.00 H +HETATM 20 H8 UNL 1 -0.860 2.052 -0.793 1.00 0.00 H +CONECT 1 2 8 12 12 +CONECT 2 3 7 7 +CONECT 3 4 4 +CONECT 4 5 13 +CONECT 5 6 6 14 +CONECT 6 7 15 +CONECT 7 16 +CONECT 8 9 9 +CONECT 9 10 17 +CONECT 10 11 11 18 +CONECT 11 12 19 +CONECT 12 20 +END diff --git a/structures_3d/WEEPMIZXGXTKSO-UHFFFAOYSA-N.sdf b/structures_3d/WEEPMIZXGXTKSO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ab138291cf2877b50b22f72c27e5287f85acde97 --- /dev/null +++ b/structures_3d/WEEPMIZXGXTKSO-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.7407 0.0447 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7407 -0.0446 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4243 1.0478 -0.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7750 0.9917 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5045 -0.1060 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8081 -1.2167 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4147 -1.1876 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4243 -1.0478 0.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7750 -0.9917 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5045 0.1060 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8081 1.2167 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4147 1.1876 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2721 1.8863 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5881 -0.0956 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3395 -2.1014 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8599 -2.0521 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2721 -1.8863 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5880 0.0956 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3395 2.1014 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8599 2.0521 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 1 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 1 2 0 + 7 2 2 0 + 4 13 1 0 + 5 14 1 0 + 6 15 1 0 + 7 16 1 0 + 9 17 1 0 + 10 18 1 0 + 11 19 1 0 + 12 20 1 0 +M END diff --git a/structures_3d/WEEPMIZXGXTKSO-UHFFFAOYSA-N.xyz b/structures_3d/WEEPMIZXGXTKSO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..15b8802b1b0879b85eda3503c330ff7bf94d5da0 --- /dev/null +++ b/structures_3d/WEEPMIZXGXTKSO-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C -0.740724 0.044652 -0.002038 +C 0.740725 -0.044649 0.002046 +N 1.424293 1.047837 -0.444157 +C 2.774969 0.991721 -0.450377 +C 3.504511 -0.106017 -0.031859 +C 2.808120 -1.216723 0.421798 +C 1.414728 -1.187601 0.439609 +N -1.424293 -1.047836 0.444163 +C -2.774968 -0.991722 0.450383 +C -3.504507 0.106014 0.031854 +C -2.808118 1.216721 -0.421800 +C -1.414725 1.187601 -0.439613 +H 3.272130 1.886330 -0.814420 +H 4.588054 -0.095566 -0.058808 +H 3.339468 -2.101392 0.760328 +H 0.859910 -2.052063 0.792976 +H -3.272130 -1.886322 0.814447 +H -4.588049 0.095584 0.058791 +H -3.339488 2.101380 -0.760317 +H -0.859907 2.052052 -0.793007 diff --git a/structures_3d/WERYXYBDKMZEQL-UHFFFAOYSA-N.pdb b/structures_3d/WERYXYBDKMZEQL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..91a37be66a4aac75f19c1026cc870abb5132da63 --- /dev/null +++ b/structures_3d/WERYXYBDKMZEQL-UHFFFAOYSA-N.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 UNL 1 -0.607 -0.075 0.529 1.00 0.00 C +HETATM 2 C2 UNL 1 0.465 -0.337 -0.534 1.00 0.00 C +HETATM 3 C3 UNL 1 1.874 -0.258 0.041 1.00 0.00 C +HETATM 4 O1 UNL 1 2.118 1.046 0.548 1.00 0.00 O +HETATM 5 C4 UNL 1 -2.018 -0.226 -0.027 1.00 0.00 C +HETATM 6 O2 UNL 1 -2.253 0.689 -1.087 1.00 0.00 O +HETATM 7 H1 UNL 1 -0.485 0.943 0.919 1.00 0.00 H +HETATM 8 H2 UNL 1 -0.477 -0.768 1.368 1.00 0.00 H +HETATM 9 H3 UNL 1 0.366 0.404 -1.335 1.00 0.00 H +HETATM 10 H4 UNL 1 0.314 -1.328 -0.977 1.00 0.00 H +HETATM 11 H5 UNL 1 2.007 -0.981 0.852 1.00 0.00 H +HETATM 12 H6 UNL 1 2.610 -0.469 -0.741 1.00 0.00 H +HETATM 13 H7 UNL 1 3.038 1.062 0.862 1.00 0.00 H +HETATM 14 H8 UNL 1 -2.759 -0.040 0.757 1.00 0.00 H +HETATM 15 H9 UNL 1 -2.180 -1.239 -0.410 1.00 0.00 H +HETATM 16 H10 UNL 1 -2.014 1.576 -0.765 1.00 0.00 H +CONECT 1 2 5 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 13 +CONECT 5 6 14 15 +CONECT 6 16 +END diff --git a/structures_3d/WERYXYBDKMZEQL-UHFFFAOYSA-N.sdf b/structures_3d/WERYXYBDKMZEQL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a042fd669af927b68b845fd1cdc1f8337921dcb7 --- /dev/null +++ b/structures_3d/WERYXYBDKMZEQL-UHFFFAOYSA-N.sdf @@ -0,0 +1,36 @@ + + RDKit 3D + + 16 15 0 0 0 0 0 0 0 0999 V2000 + -0.6071 -0.0745 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4655 -0.3373 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8743 -0.2583 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1180 1.0463 0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0183 -0.2263 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2530 0.6895 -1.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4850 0.9429 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4767 -0.7679 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3660 0.4044 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3136 -1.3282 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0073 -0.9810 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6103 -0.4690 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0382 1.0618 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7588 -0.0396 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1797 -1.2390 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0143 1.5761 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 5 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 5 14 1 0 + 5 15 1 0 + 6 16 1 0 +M END diff --git a/structures_3d/WERYXYBDKMZEQL-UHFFFAOYSA-N.xyz b/structures_3d/WERYXYBDKMZEQL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..abee3360d6060c791a9ba4a93a10cab23d09f604 --- /dev/null +++ b/structures_3d/WERYXYBDKMZEQL-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C -0.607093 -0.074514 0.529105 +C 0.465481 -0.337259 -0.533678 +C 1.874252 -0.258309 0.040964 +O 2.118008 1.046350 0.547552 +C -2.018344 -0.226312 -0.027216 +O -2.253043 0.689494 -1.087423 +H -0.485050 0.942908 0.919415 +H -0.476717 -0.767871 1.367944 +H 0.365970 0.404368 -1.335262 +H 0.313567 -1.328189 -0.976684 +H 2.007259 -0.981021 0.852335 +H 2.610285 -0.469031 -0.741345 +H 3.038231 1.061849 0.862204 +H -2.758788 -0.039565 0.757036 +H -2.179726 -1.238951 -0.409833 +H -2.014292 1.576055 -0.765114 diff --git a/structures_3d/WEVYAHXRMPXWCK-UHFFFAOYSA-N.pdb b/structures_3d/WEVYAHXRMPXWCK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..56d2ad0bcee7cb6f8b7df77d687792d9a9787937 --- /dev/null +++ b/structures_3d/WEVYAHXRMPXWCK-UHFFFAOYSA-N.pdb @@ -0,0 +1,9 @@ +HETATM 1 C1 UNL 1 -0.486 0.008 -0.009 1.00 0.00 C +HETATM 2 C2 UNL 1 0.975 -0.015 0.018 1.00 0.00 C +HETATM 3 N1 UNL 1 2.135 -0.033 0.039 1.00 0.00 N +HETATM 4 H1 UNL 1 -0.894 0.004 1.007 1.00 0.00 H +HETATM 5 H2 UNL 1 -0.852 0.904 -0.518 1.00 0.00 H +HETATM 6 H3 UNL 1 -0.879 -0.867 -0.536 1.00 0.00 H +CONECT 1 2 4 5 6 +CONECT 2 3 3 3 +END diff --git a/structures_3d/WEVYAHXRMPXWCK-UHFFFAOYSA-N.sdf b/structures_3d/WEVYAHXRMPXWCK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2883007a6f02b2ae1a0c43b40c986a40e05dc7f7 --- /dev/null +++ b/structures_3d/WEVYAHXRMPXWCK-UHFFFAOYSA-N.sdf @@ -0,0 +1,16 @@ + + RDKit 3D + + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.4862 0.0076 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9753 -0.0152 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1352 -0.0334 0.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8935 0.0038 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8517 0.9041 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8791 -0.8669 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 3 0 + 1 4 1 0 + 1 5 1 0 + 1 6 1 0 +M END diff --git a/structures_3d/WEVYAHXRMPXWCK-UHFFFAOYSA-N.xyz b/structures_3d/WEVYAHXRMPXWCK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0fd2e63d211fe22769fac78c2dc536f10e47a7c2 --- /dev/null +++ b/structures_3d/WEVYAHXRMPXWCK-UHFFFAOYSA-N.xyz @@ -0,0 +1,8 @@ +6 + +C -0.486181 0.007598 -0.008833 +C 0.975315 -0.015242 0.017722 +N 2.135230 -0.033368 0.038795 +H -0.893522 0.003827 1.006540 +H -0.851742 0.904088 -0.518337 +H -0.879100 -0.866903 -0.535888 diff --git a/structures_3d/WGDNYTQTRISCMM-UHFFFAOYSA-N.pdb b/structures_3d/WGDNYTQTRISCMM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d38a954659221f39aff4fe2e6ee7a894c365bfa5 --- /dev/null +++ b/structures_3d/WGDNYTQTRISCMM-UHFFFAOYSA-N.pdb @@ -0,0 +1,113 @@ +HETATM 1 C1 UNL 1 -3.492 -3.774 -0.777 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.565 -2.541 -0.913 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.198 -2.813 -0.263 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.029 -2.398 -0.942 1.00 0.00 C +HETATM 5 C5 UNL 1 1.262 -2.687 -0.459 1.00 0.00 C +HETATM 6 C6 UNL 1 1.352 -3.447 0.719 1.00 0.00 C +HETATM 7 C7 UNL 1 0.218 -3.799 1.452 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.043 -3.455 0.972 1.00 0.00 C +HETATM 9 O1 UNL 1 -2.144 -3.758 1.721 1.00 0.00 O +HETATM 10 O2 UNL 1 2.585 -3.858 1.158 1.00 0.00 O +HETATM 11 C9 UNL 1 2.532 -2.183 -1.153 1.00 0.00 C +HETATM 12 C10 UNL 1 2.347 -1.676 -2.596 1.00 0.00 C +HETATM 13 C11 UNL 1 3.263 -1.145 -0.293 1.00 0.00 C +HETATM 14 C12 UNL 1 2.756 0.166 -0.166 1.00 0.00 C +HETATM 15 C13 UNL 1 3.345 1.131 0.677 1.00 0.00 C +HETATM 16 C14 UNL 1 4.484 0.740 1.398 1.00 0.00 C +HETATM 17 C15 UNL 1 5.037 -0.532 1.262 1.00 0.00 C +HETATM 18 C16 UNL 1 4.413 -1.462 0.442 1.00 0.00 C +HETATM 19 O3 UNL 1 4.945 -2.723 0.452 1.00 0.00 O +HETATM 20 O4 UNL 1 5.049 1.610 2.287 1.00 0.00 O +HETATM 21 C17 UNL 1 2.746 2.534 0.855 1.00 0.00 C +HETATM 22 C18 UNL 1 1.364 2.739 0.217 1.00 0.00 C +HETATM 23 C19 UNL 1 0.225 2.359 0.962 1.00 0.00 C +HETATM 24 C20 UNL 1 -1.082 2.499 0.457 1.00 0.00 C +HETATM 25 C21 UNL 1 -2.264 2.020 1.306 1.00 0.00 C +HETATM 26 C22 UNL 1 -3.152 1.017 0.565 1.00 0.00 C +HETATM 27 C23 UNL 1 -2.587 -0.247 0.259 1.00 0.00 C +HETATM 28 C24 UNL 1 -3.238 -1.210 -0.538 1.00 0.00 C +HETATM 29 C25 UNL 1 -4.494 -0.851 -1.049 1.00 0.00 C +HETATM 30 O5 UNL 1 -5.135 -1.679 -1.931 1.00 0.00 O +HETATM 31 C26 UNL 1 -5.107 0.360 -0.716 1.00 0.00 C +HETATM 32 C27 UNL 1 -4.440 1.280 0.091 1.00 0.00 C +HETATM 33 O6 UNL 1 -5.067 2.456 0.384 1.00 0.00 O +HETATM 34 C28 UNL 1 -2.930 3.221 1.989 1.00 0.00 C +HETATM 35 C29 UNL 1 -1.233 3.075 -0.812 1.00 0.00 C +HETATM 36 O7 UNL 1 -2.484 3.299 -1.313 1.00 0.00 O +HETATM 37 C30 UNL 1 -0.125 3.421 -1.586 1.00 0.00 C +HETATM 38 C31 UNL 1 1.161 3.231 -1.080 1.00 0.00 C +HETATM 39 O8 UNL 1 2.231 3.513 -1.881 1.00 0.00 O +HETATM 40 C32 UNL 1 3.743 3.656 0.497 1.00 0.00 C +HETATM 41 H1 UNL 1 -4.201 -3.840 -1.615 1.00 0.00 H +HETATM 42 H2 UNL 1 -2.926 -4.715 -0.799 1.00 0.00 H +HETATM 43 H3 UNL 1 -4.087 -3.743 0.147 1.00 0.00 H +HETATM 44 H4 UNL 1 -2.362 -2.464 -1.994 1.00 0.00 H +HETATM 45 H5 UNL 1 -0.151 -1.832 -1.866 1.00 0.00 H +HETATM 46 H6 UNL 1 0.310 -4.345 2.385 1.00 0.00 H +HETATM 47 H7 UNL 1 -1.869 -4.009 2.619 1.00 0.00 H +HETATM 48 H8 UNL 1 2.471 -4.299 2.020 1.00 0.00 H +HETATM 49 H9 UNL 1 3.175 -3.063 -1.280 1.00 0.00 H +HETATM 50 H10 UNL 1 3.317 -1.425 -3.044 1.00 0.00 H +HETATM 51 H11 UNL 1 1.889 -2.449 -3.225 1.00 0.00 H +HETATM 52 H12 UNL 1 1.716 -0.781 -2.661 1.00 0.00 H +HETATM 53 H13 UNL 1 1.852 0.420 -0.720 1.00 0.00 H +HETATM 54 H14 UNL 1 5.923 -0.827 1.817 1.00 0.00 H +HETATM 55 H15 UNL 1 4.174 -3.325 0.488 1.00 0.00 H +HETATM 56 H16 UNL 1 5.809 1.178 2.710 1.00 0.00 H +HETATM 57 H17 UNL 1 2.576 2.647 1.938 1.00 0.00 H +HETATM 58 H18 UNL 1 0.364 1.933 1.956 1.00 0.00 H +HETATM 59 H19 UNL 1 -1.849 1.437 2.143 1.00 0.00 H +HETATM 60 H20 UNL 1 -1.590 -0.455 0.643 1.00 0.00 H +HETATM 61 H21 UNL 1 -5.969 -1.270 -2.213 1.00 0.00 H +HETATM 62 H22 UNL 1 -6.096 0.594 -1.094 1.00 0.00 H +HETATM 63 H23 UNL 1 -5.732 2.633 -0.299 1.00 0.00 H +HETATM 64 H24 UNL 1 -3.756 2.903 2.635 1.00 0.00 H +HETATM 65 H25 UNL 1 -3.310 3.956 1.272 1.00 0.00 H +HETATM 66 H26 UNL 1 -2.204 3.746 2.623 1.00 0.00 H +HETATM 67 H27 UNL 1 -2.411 3.777 -2.155 1.00 0.00 H +HETATM 68 H28 UNL 1 -0.267 3.817 -2.587 1.00 0.00 H +HETATM 69 H29 UNL 1 1.925 3.865 -2.732 1.00 0.00 H +HETATM 70 H30 UNL 1 4.235 3.472 -0.465 1.00 0.00 H +HETATM 71 H31 UNL 1 4.542 3.741 1.242 1.00 0.00 H +HETATM 72 H32 UNL 1 3.252 4.636 0.463 1.00 0.00 H +CONECT 1 2 41 42 43 +CONECT 2 3 28 44 +CONECT 3 4 4 8 +CONECT 4 5 45 +CONECT 5 6 6 11 +CONECT 6 7 10 +CONECT 7 8 8 46 +CONECT 8 9 +CONECT 9 47 +CONECT 10 48 +CONECT 11 12 13 49 +CONECT 12 50 51 52 +CONECT 13 14 14 18 +CONECT 14 15 53 +CONECT 15 16 16 21 +CONECT 16 17 20 +CONECT 17 18 18 54 +CONECT 18 19 +CONECT 19 55 +CONECT 20 56 +CONECT 21 22 40 57 +CONECT 22 23 38 38 +CONECT 23 24 24 58 +CONECT 24 25 35 +CONECT 25 26 34 59 +CONECT 26 27 32 32 +CONECT 27 28 28 60 +CONECT 28 29 +CONECT 29 30 31 31 +CONECT 30 61 +CONECT 31 32 62 +CONECT 32 33 +CONECT 33 63 +CONECT 34 64 65 66 +CONECT 35 36 37 37 +CONECT 36 67 +CONECT 37 38 68 +CONECT 38 39 +CONECT 39 69 +CONECT 40 70 71 72 +END diff --git a/structures_3d/WGDNYTQTRISCMM-UHFFFAOYSA-N.sdf b/structures_3d/WGDNYTQTRISCMM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6d5d479ddd5396cfc3121d867c95f47616ae5fe2 --- /dev/null +++ b/structures_3d/WGDNYTQTRISCMM-UHFFFAOYSA-N.sdf @@ -0,0 +1,153 @@ + + RDKit 3D + + 72 76 0 0 0 0 0 0 0 0999 V2000 + -3.4916 -3.7740 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5653 -2.5411 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1983 -2.8133 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0295 -2.3977 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2620 -2.6873 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3518 -3.4471 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2184 -3.7993 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0432 -3.4555 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1440 -3.7577 1.7209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5853 -3.8581 1.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5318 -2.1827 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3470 -1.6756 -2.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2634 -1.1445 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7557 0.1656 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3452 1.1310 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4844 0.7404 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0370 -0.5321 1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4134 -1.4621 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9454 -2.7234 0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0494 1.6099 2.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7458 2.5345 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3644 2.7385 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2250 2.3590 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0822 2.4992 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2638 2.0199 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1516 1.0168 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5867 -0.2473 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2382 -1.2104 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4944 -0.8506 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1354 -1.6786 -1.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1072 0.3596 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4396 1.2796 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0673 2.4564 0.3838 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9301 3.2207 1.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2328 3.0747 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4838 3.2992 -1.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1246 3.4209 -1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1609 3.2306 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2308 3.5126 -1.8812 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7430 3.6560 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2008 -3.8403 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9255 -4.7151 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0874 -3.7431 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3619 -2.4645 -1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1513 -1.8323 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3097 -4.3454 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8687 -4.0093 2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4707 -4.2986 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1753 -3.0626 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3172 -1.4249 -3.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8885 -2.4489 -3.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7164 -0.7810 -2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8524 0.4197 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9226 -0.8268 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1744 -3.3252 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8088 1.1782 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5758 2.6468 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3640 1.9325 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8492 1.4374 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5897 -0.4546 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9694 -1.2698 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0964 0.5935 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7317 2.6334 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7555 2.9028 2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3102 3.9561 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2044 3.7461 2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4108 3.7774 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2672 3.8174 -2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9250 3.8651 -2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2349 3.4720 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5419 3.7412 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2518 4.6363 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 6 10 1 0 + 5 11 1 0 + 11 12 1 0 + 11 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 16 20 1 0 + 15 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 1 0 + 29 31 2 0 + 31 32 1 0 + 32 33 1 0 + 25 34 1 0 + 24 35 1 0 + 35 36 1 0 + 35 37 2 0 + 37 38 1 0 + 38 39 1 0 + 21 40 1 0 + 28 2 1 0 + 8 3 1 0 + 18 13 1 0 + 38 22 2 0 + 32 26 2 0 + 1 41 1 0 + 1 42 1 0 + 1 43 1 0 + 2 44 1 0 + 4 45 1 0 + 7 46 1 0 + 9 47 1 0 + 10 48 1 0 + 11 49 1 0 + 12 50 1 0 + 12 51 1 0 + 12 52 1 0 + 14 53 1 0 + 17 54 1 0 + 19 55 1 0 + 20 56 1 0 + 21 57 1 0 + 23 58 1 0 + 25 59 1 0 + 27 60 1 0 + 30 61 1 0 + 31 62 1 0 + 33 63 1 0 + 34 64 1 0 + 34 65 1 0 + 34 66 1 0 + 36 67 1 0 + 37 68 1 0 + 39 69 1 0 + 40 70 1 0 + 40 71 1 0 + 40 72 1 0 +M END diff --git a/structures_3d/WGDNYTQTRISCMM-UHFFFAOYSA-N.xyz b/structures_3d/WGDNYTQTRISCMM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..13b8a7d80aa3e8b379d51897132e9451223460c9 --- /dev/null +++ b/structures_3d/WGDNYTQTRISCMM-UHFFFAOYSA-N.xyz @@ -0,0 +1,74 @@ +72 + +C -3.491607 -3.773958 -0.777191 +C -2.565297 -2.541083 -0.913414 +C -1.198269 -2.813282 -0.263410 +C -0.029460 -2.397658 -0.941987 +C 1.262037 -2.687279 -0.458667 +C 1.351755 -3.447116 0.718775 +C 0.218412 -3.799314 1.451975 +C -1.043151 -3.455478 0.971789 +O -2.144034 -3.757712 1.720910 +O 2.585302 -3.858112 1.157724 +C 2.531837 -2.182691 -1.152729 +C 2.347017 -1.675603 -2.596118 +C 3.263425 -1.144503 -0.292527 +C 2.755736 0.165553 -0.166206 +C 3.345213 1.131036 0.677349 +C 4.484418 0.740387 1.397972 +C 5.036968 -0.532108 1.262291 +C 4.413421 -1.462063 0.441948 +O 4.945360 -2.723404 0.452025 +O 5.049395 1.609874 2.286708 +C 2.745810 2.534479 0.854557 +C 1.364438 2.738506 0.216580 +C 0.225001 2.359021 0.962007 +C -1.082215 2.499214 0.456555 +C -2.263792 2.019936 1.306251 +C -3.151632 1.016822 0.564587 +C -2.586669 -0.247317 0.259093 +C -3.238203 -1.210422 -0.537682 +C -4.494441 -0.850645 -1.048973 +O -5.135426 -1.678597 -1.930975 +C -5.107225 0.359645 -0.715828 +C -4.439637 1.279621 0.091176 +O -5.067310 2.456381 0.383778 +C -2.930104 3.220733 1.989086 +C -1.232784 3.074698 -0.811782 +O -2.483816 3.299162 -1.313160 +C -0.124604 3.420910 -1.586137 +C 1.160866 3.230604 -1.080271 +O 2.230768 3.512592 -1.881206 +C 3.743036 3.655973 0.496656 +H -4.200809 -3.840290 -1.615441 +H -2.925545 -4.715088 -0.798925 +H -4.087369 -3.743147 0.146624 +H -2.361948 -2.464484 -1.993785 +H -0.151278 -1.832319 -1.865942 +H 0.309687 -4.345392 2.385474 +H -1.868707 -4.009253 2.618538 +H 2.470721 -4.298620 2.019790 +H 3.175339 -3.062568 -1.279846 +H 3.317179 -1.424941 -3.043643 +H 1.888509 -2.448892 -3.225288 +H 1.716432 -0.780973 -2.661211 +H 1.852439 0.419714 -0.719807 +H 5.922606 -0.826844 1.816581 +H 4.174445 -3.325250 0.487726 +H 5.808845 1.178182 2.709925 +H 2.575752 2.646767 1.937910 +H 0.364037 1.932530 1.956134 +H -1.849206 1.437351 2.142516 +H -1.589680 -0.454604 0.642848 +H -5.969385 -1.269847 -2.213183 +H -6.096402 0.593516 -1.093955 +H -5.731717 2.633355 -0.299152 +H -3.755521 2.902794 2.635178 +H -3.310190 3.956111 1.271541 +H -2.204352 3.746055 2.622502 +H -2.410763 3.777416 -2.155235 +H -0.267237 3.817386 -2.587243 +H 1.924967 3.865069 -2.731871 +H 4.234908 3.472018 -0.465464 +H 4.541924 3.741154 1.242183 +H 3.251781 4.636289 0.462993 diff --git a/structures_3d/WGQKYBSKWIADBV-UHFFFAOYSA-O.pdb b/structures_3d/WGQKYBSKWIADBV-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7f906ec5530de33fdf2862ef1eb0bf4dd66957a1 --- /dev/null +++ b/structures_3d/WGQKYBSKWIADBV-UHFFFAOYSA-O.pdb @@ -0,0 +1,27 @@ +HETATM 1 C1 UNL 1 -1.695 0.141 -0.494 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.204 0.112 -0.349 1.00 0.00 C +HETATM 3 C3 UNL 1 0.487 1.238 0.123 1.00 0.00 C +HETATM 4 C4 UNL 1 1.870 1.193 0.302 1.00 0.00 C +HETATM 5 C5 UNL 1 2.574 0.025 0.018 1.00 0.00 C +HETATM 6 C6 UNL 1 1.898 -1.100 -0.448 1.00 0.00 C +HETATM 7 C7 UNL 1 0.515 -1.061 -0.629 1.00 0.00 C +HETATM 8 N1 UNL 1 -2.350 -0.279 0.764 1.00 0.00 N1+ +HETATM 9 H1 UNL 1 -2.059 1.147 -0.727 1.00 0.00 H +HETATM 10 H2 UNL 1 -2.038 -0.540 -1.279 1.00 0.00 H +HETATM 11 H3 UNL 1 -0.032 2.170 0.346 1.00 0.00 H +HETATM 12 H4 UNL 1 2.407 2.072 0.657 1.00 0.00 H +HETATM 13 H5 UNL 1 3.654 -0.005 0.152 1.00 0.00 H +HETATM 14 H6 UNL 1 2.456 -2.006 -0.677 1.00 0.00 H +HETATM 15 H7 UNL 1 0.019 -1.954 -1.004 1.00 0.00 H +HETATM 16 H8 UNL 1 -2.074 0.341 1.536 1.00 0.00 H +HETATM 17 H9 UNL 1 -3.372 -0.265 0.686 1.00 0.00 H +HETATM 18 H10 UNL 1 -2.055 -1.228 1.023 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 3 7 +CONECT 3 4 11 +CONECT 4 5 5 12 +CONECT 5 6 13 +CONECT 6 7 7 14 +CONECT 7 15 +CONECT 8 16 17 18 +END diff --git a/structures_3d/WGQKYBSKWIADBV-UHFFFAOYSA-O.sdf b/structures_3d/WGQKYBSKWIADBV-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..87464c4b567d4368921b44512e6adf40ed26b51c --- /dev/null +++ b/structures_3d/WGQKYBSKWIADBV-UHFFFAOYSA-O.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -1.6951 0.1409 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2043 0.1116 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4870 1.2384 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8701 1.1934 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5738 0.0255 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8980 -1.0997 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5149 -1.0606 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3498 -0.2786 0.7643 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0589 1.1468 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0384 -0.5401 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0315 2.1697 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4067 2.0715 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6536 -0.0053 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4563 -2.0060 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0186 -1.9545 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0739 0.3409 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3724 -0.2654 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0548 -1.2281 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 1 8 1 0 + 7 2 1 0 + 1 9 1 0 + 1 10 1 0 + 3 11 1 0 + 4 12 1 0 + 5 13 1 0 + 6 14 1 0 + 7 15 1 0 + 8 16 1 0 + 8 17 1 0 + 8 18 1 0 +M CHG 1 8 1 +M END diff --git a/structures_3d/WGQKYBSKWIADBV-UHFFFAOYSA-O.xyz b/structures_3d/WGQKYBSKWIADBV-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..45da931fd645335b7fa45f78b95f4f718913e9b8 --- /dev/null +++ b/structures_3d/WGQKYBSKWIADBV-UHFFFAOYSA-O.xyz @@ -0,0 +1,20 @@ +18 + +C -1.695096 0.140858 -0.493515 +C -0.204277 0.111627 -0.348769 +C 0.486953 1.238378 0.123065 +C 1.870149 1.193368 0.302073 +C 2.573800 0.025455 0.017856 +C 1.898034 -1.099737 -0.448202 +C 0.514910 -1.060618 -0.629136 +N -2.349774 -0.278622 0.764251 +H -2.058932 1.146753 -0.727249 +H -2.038421 -0.540113 -1.279163 +H -0.031530 2.169652 0.345579 +H 2.406731 2.071534 0.657344 +H 3.653602 -0.005347 0.152126 +H 2.456316 -2.006038 -0.676788 +H 0.018620 -1.954457 -1.003777 +H -2.073867 0.340867 1.535846 +H -3.372429 -0.265442 0.685959 +H -2.054789 -1.228118 1.022500 diff --git a/structures_3d/WGYKZJWCGVVSQN-UHFFFAOYSA-O.pdb b/structures_3d/WGYKZJWCGVVSQN-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..627060b77bfa5189706def909e7c3c3aa07d1f12 --- /dev/null +++ b/structures_3d/WGYKZJWCGVVSQN-UHFFFAOYSA-O.pdb @@ -0,0 +1,19 @@ +HETATM 1 C1 UNL 1 -1.553 -0.469 -0.018 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.505 0.306 -0.803 1.00 0.00 C +HETATM 3 C3 UNL 1 0.657 0.795 0.052 1.00 0.00 C +HETATM 4 N1 UNL 1 1.431 -0.350 0.586 1.00 0.00 N1+ +HETATM 5 H1 UNL 1 -1.151 -1.409 0.372 1.00 0.00 H +HETATM 6 H2 UNL 1 -1.930 0.121 0.823 1.00 0.00 H +HETATM 7 H3 UNL 1 -2.401 -0.715 -0.665 1.00 0.00 H +HETATM 8 H4 UNL 1 -0.132 -0.318 -1.624 1.00 0.00 H +HETATM 9 H5 UNL 1 -0.988 1.176 -1.262 1.00 0.00 H +HETATM 10 H6 UNL 1 0.318 1.383 0.910 1.00 0.00 H +HETATM 11 H7 UNL 1 1.354 1.392 -0.543 1.00 0.00 H +HETATM 12 H8 UNL 1 2.259 -0.025 1.103 1.00 0.00 H +HETATM 13 H9 UNL 1 0.876 -0.921 1.236 1.00 0.00 H +HETATM 14 H10 UNL 1 1.764 -0.967 -0.167 1.00 0.00 H +CONECT 1 2 5 6 7 +CONECT 2 3 8 9 +CONECT 3 4 10 11 +CONECT 4 12 13 14 +END diff --git a/structures_3d/WGYKZJWCGVVSQN-UHFFFAOYSA-O.sdf b/structures_3d/WGYKZJWCGVVSQN-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e4f7c573bae57b1a234968dad301ec322bd3e3cd --- /dev/null +++ b/structures_3d/WGYKZJWCGVVSQN-UHFFFAOYSA-O.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 13 0 0 0 0 0 0 0 0999 V2000 + -1.5529 -0.4693 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5046 0.3059 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6566 0.7953 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4310 -0.3498 0.5857 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1507 -1.4092 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9297 0.1214 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4007 -0.7149 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1320 -0.3184 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9880 1.1764 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3183 1.3828 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3538 1.3924 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2588 -0.0245 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8755 -0.9212 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7645 -0.9670 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 1 6 1 0 + 1 7 1 0 + 2 8 1 0 + 2 9 1 0 + 3 10 1 0 + 3 11 1 0 + 4 12 1 0 + 4 13 1 0 + 4 14 1 0 +M CHG 1 4 1 +M END diff --git a/structures_3d/WGYKZJWCGVVSQN-UHFFFAOYSA-O.xyz b/structures_3d/WGYKZJWCGVVSQN-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0ea5df7278b27105c5d63c9825f2e01d47cec1e5 --- /dev/null +++ b/structures_3d/WGYKZJWCGVVSQN-UHFFFAOYSA-O.xyz @@ -0,0 +1,16 @@ +14 + +C -1.552925 -0.469286 -0.017766 +C -0.504573 0.305870 -0.802717 +C 0.656624 0.795314 0.051784 +N 1.430982 -0.349775 0.585725 +H -1.150672 -1.409171 0.371723 +H -1.929689 0.121381 0.823256 +H -2.400734 -0.714918 -0.665428 +H -0.131954 -0.318424 -1.623528 +H -0.987982 1.176382 -1.261751 +H 0.318316 1.382821 0.910411 +H 1.353840 1.392440 -0.543316 +H 2.258779 -0.024515 1.102610 +H 0.875533 -0.921159 1.235693 +H 1.764454 -0.966962 -0.166698 diff --git a/structures_3d/WHGYBXFWUBPSRW-FOUAGVGXSA-N.pdb b/structures_3d/WHGYBXFWUBPSRW-FOUAGVGXSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8f1d44cb6417bfa9c3726f9c5d1b75379dd5ab8d --- /dev/null +++ b/structures_3d/WHGYBXFWUBPSRW-FOUAGVGXSA-N.pdb @@ -0,0 +1,225 @@ +HETATM 1 O1 UNL 1 0.762 1.841 2.060 1.00 0.00 O +HETATM 2 C1 UNL 1 1.329 1.211 0.921 1.00 0.00 C +HETATM 3 C2 UNL 1 2.322 2.121 0.183 1.00 0.00 C +HETATM 4 O2 UNL 1 3.197 1.251 -0.548 1.00 0.00 O +HETATM 5 C3 UNL 1 4.199 1.922 -1.299 1.00 0.00 C +HETATM 6 O3 UNL 1 5.063 2.720 -0.489 1.00 0.00 O +HETATM 7 C4 UNL 1 6.172 2.081 0.173 1.00 0.00 C +HETATM 8 C5 UNL 1 7.034 1.134 -0.709 1.00 0.00 C +HETATM 9 C6 UNL 1 8.556 1.300 -0.500 1.00 0.00 C +HETATM 10 O4 UNL 1 9.016 2.582 -0.909 1.00 0.00 O +HETATM 11 O5 UNL 1 6.694 -0.254 -0.598 1.00 0.00 O +HETATM 12 C7 UNL 1 6.395 -0.759 0.699 1.00 0.00 C +HETATM 13 O6 UNL 1 5.030 -1.192 0.657 1.00 0.00 O +HETATM 14 C8 UNL 1 4.848 -2.616 0.593 1.00 0.00 C +HETATM 15 C9 UNL 1 4.074 -3.009 -0.685 1.00 0.00 C +HETATM 16 C10 UNL 1 4.793 -4.149 -1.435 1.00 0.00 C +HETATM 17 O7 UNL 1 4.041 -4.559 -2.575 1.00 0.00 O +HETATM 18 O8 UNL 1 2.703 -3.339 -0.398 1.00 0.00 O +HETATM 19 C11 UNL 1 2.488 -4.406 0.513 1.00 0.00 C +HETATM 20 O9 UNL 1 1.171 -4.268 1.067 1.00 0.00 O +HETATM 21 C12 UNL 1 0.142 -4.932 0.309 1.00 0.00 C +HETATM 22 C13 UNL 1 -0.363 -4.103 -0.896 1.00 0.00 C +HETATM 23 C14 UNL 1 -0.401 -4.942 -2.188 1.00 0.00 C +HETATM 24 O10 UNL 1 -0.810 -4.139 -3.292 1.00 0.00 O +HETATM 25 O11 UNL 1 -1.636 -3.498 -0.631 1.00 0.00 O +HETATM 26 C15 UNL 1 -2.711 -4.353 -0.247 1.00 0.00 C +HETATM 27 O12 UNL 1 -3.577 -3.537 0.548 1.00 0.00 O +HETATM 28 C16 UNL 1 -4.813 -3.180 -0.094 1.00 0.00 C +HETATM 29 C17 UNL 1 -4.624 -2.322 -1.373 1.00 0.00 C +HETATM 30 C18 UNL 1 -5.497 -2.804 -2.547 1.00 0.00 C +HETATM 31 O13 UNL 1 -5.181 -4.147 -2.892 1.00 0.00 O +HETATM 32 O14 UNL 1 -4.810 -0.924 -1.108 1.00 0.00 O +HETATM 33 C19 UNL 1 -6.111 -0.565 -0.636 1.00 0.00 C +HETATM 34 O15 UNL 1 -6.134 0.817 -0.295 1.00 0.00 O +HETATM 35 C20 UNL 1 -5.447 1.279 0.878 1.00 0.00 C +HETATM 36 C21 UNL 1 -6.023 2.688 1.155 1.00 0.00 C +HETATM 37 C22 UNL 1 -7.472 2.597 1.665 1.00 0.00 C +HETATM 38 O16 UNL 1 -8.051 3.895 1.843 1.00 0.00 O +HETATM 39 O17 UNL 1 -5.282 3.440 2.127 1.00 0.00 O +HETATM 40 C23 UNL 1 -3.900 3.616 1.781 1.00 0.00 C +HETATM 41 O18 UNL 1 -3.821 4.329 0.548 1.00 0.00 O +HETATM 42 C24 UNL 1 -2.597 4.986 0.168 1.00 0.00 C +HETATM 43 C25 UNL 1 -1.860 4.209 -0.946 1.00 0.00 C +HETATM 44 C26 UNL 1 -2.761 4.001 -2.179 1.00 0.00 C +HETATM 45 O19 UNL 1 -3.200 5.251 -2.717 1.00 0.00 O +HETATM 46 O20 UNL 1 -0.679 4.883 -1.404 1.00 0.00 O +HETATM 47 C27 UNL 1 0.261 5.202 -0.392 1.00 0.00 C +HETATM 48 O21 UNL 1 0.882 4.056 0.193 1.00 0.00 O +HETATM 49 C28 UNL 1 1.605 3.182 -0.704 1.00 0.00 C +HETATM 50 C29 UNL 1 2.661 3.879 -1.600 1.00 0.00 C +HETATM 51 O22 UNL 1 2.052 4.697 -2.615 1.00 0.00 O +HETATM 52 C30 UNL 1 3.509 2.830 -2.328 1.00 0.00 C +HETATM 53 O23 UNL 1 4.456 3.480 -3.190 1.00 0.00 O +HETATM 54 C31 UNL 1 -0.386 6.094 0.696 1.00 0.00 C +HETATM 55 O24 UNL 1 0.532 6.430 1.747 1.00 0.00 O +HETATM 56 C32 UNL 1 -1.633 5.420 1.292 1.00 0.00 C +HETATM 57 O25 UNL 1 -2.314 6.323 2.187 1.00 0.00 O +HETATM 58 C33 UNL 1 -3.262 2.224 1.750 1.00 0.00 C +HETATM 59 O26 UNL 1 -1.850 2.258 1.518 1.00 0.00 O +HETATM 60 C34 UNL 1 -3.923 1.362 0.675 1.00 0.00 C +HETATM 61 O27 UNL 1 -3.299 0.070 0.767 1.00 0.00 O +HETATM 62 C35 UNL 1 -6.700 -1.557 0.402 1.00 0.00 C +HETATM 63 O28 UNL 1 -7.471 -0.934 1.431 1.00 0.00 O +HETATM 64 C36 UNL 1 -5.591 -2.418 0.995 1.00 0.00 C +HETATM 65 O29 UNL 1 -6.177 -3.355 1.919 1.00 0.00 O +HETATM 66 C37 UNL 1 -2.260 -5.565 0.592 1.00 0.00 C +HETATM 67 O30 UNL 1 -3.265 -6.026 1.509 1.00 0.00 O +HETATM 68 C38 UNL 1 -0.979 -5.202 1.326 1.00 0.00 C +HETATM 69 O31 UNL 1 -0.603 -6.303 2.179 1.00 0.00 O +HETATM 70 C39 UNL 1 3.464 -4.386 1.711 1.00 0.00 C +HETATM 71 O32 UNL 1 2.808 -4.751 2.940 1.00 0.00 O +HETATM 72 C40 UNL 1 4.064 -2.995 1.855 1.00 0.00 C +HETATM 73 O33 UNL 1 4.957 -2.958 2.980 1.00 0.00 O +HETATM 74 C41 UNL 1 6.536 0.242 1.863 1.00 0.00 C +HETATM 75 O34 UNL 1 6.117 -0.335 3.109 1.00 0.00 O +HETATM 76 C42 UNL 1 5.723 1.484 1.520 1.00 0.00 C +HETATM 77 O35 UNL 1 5.904 2.487 2.537 1.00 0.00 O +HETATM 78 H1 UNL 1 0.268 2.626 1.742 1.00 0.00 H +HETATM 79 H2 UNL 1 1.838 0.307 1.273 1.00 0.00 H +HETATM 80 H3 UNL 1 0.525 0.874 0.258 1.00 0.00 H +HETATM 81 H4 UNL 1 2.907 2.652 0.946 1.00 0.00 H +HETATM 82 H5 UNL 1 4.768 1.170 -1.848 1.00 0.00 H +HETATM 83 H6 UNL 1 6.805 2.944 0.409 1.00 0.00 H +HETATM 84 H7 UNL 1 6.868 1.405 -1.758 1.00 0.00 H +HETATM 85 H8 UNL 1 8.872 1.127 0.530 1.00 0.00 H +HETATM 86 H9 UNL 1 9.083 0.554 -1.106 1.00 0.00 H +HETATM 87 H10 UNL 1 8.912 3.199 -0.164 1.00 0.00 H +HETATM 88 H11 UNL 1 7.070 -1.599 0.898 1.00 0.00 H +HETATM 89 H12 UNL 1 5.823 -3.118 0.602 1.00 0.00 H +HETATM 90 H13 UNL 1 4.024 -2.151 -1.365 1.00 0.00 H +HETATM 91 H14 UNL 1 4.925 -5.031 -0.803 1.00 0.00 H +HETATM 92 H15 UNL 1 5.780 -3.811 -1.768 1.00 0.00 H +HETATM 93 H16 UNL 1 4.666 -4.947 -3.211 1.00 0.00 H +HETATM 94 H17 UNL 1 2.583 -5.366 -0.008 1.00 0.00 H +HETATM 95 H18 UNL 1 0.546 -5.895 -0.028 1.00 0.00 H +HETATM 96 H19 UNL 1 0.305 -3.255 -1.078 1.00 0.00 H +HETATM 97 H20 UNL 1 -1.109 -5.772 -2.109 1.00 0.00 H +HETATM 98 H21 UNL 1 0.594 -5.343 -2.407 1.00 0.00 H +HETATM 99 H22 UNL 1 -0.720 -4.679 -4.096 1.00 0.00 H +HETATM 100 H23 UNL 1 -3.226 -4.718 -1.141 1.00 0.00 H +HETATM 101 H24 UNL 1 -5.329 -4.120 -0.321 1.00 0.00 H +HETATM 102 H25 UNL 1 -3.589 -2.404 -1.714 1.00 0.00 H +HETATM 103 H26 UNL 1 -5.329 -2.165 -3.422 1.00 0.00 H +HETATM 104 H27 UNL 1 -6.563 -2.758 -2.306 1.00 0.00 H +HETATM 105 H28 UNL 1 -5.684 -4.362 -3.698 1.00 0.00 H +HETATM 106 H29 UNL 1 -6.773 -0.609 -1.509 1.00 0.00 H +HETATM 107 H30 UNL 1 -5.652 0.626 1.732 1.00 0.00 H +HETATM 108 H31 UNL 1 -6.046 3.272 0.224 1.00 0.00 H +HETATM 109 H32 UNL 1 -7.509 2.101 2.642 1.00 0.00 H +HETATM 110 H33 UNL 1 -8.108 2.044 0.967 1.00 0.00 H +HETATM 111 H34 UNL 1 -7.386 4.551 1.555 1.00 0.00 H +HETATM 112 H35 UNL 1 -3.469 4.206 2.590 1.00 0.00 H +HETATM 113 H36 UNL 1 -2.947 5.926 -0.280 1.00 0.00 H +HETATM 114 H37 UNL 1 -1.566 3.214 -0.604 1.00 0.00 H +HETATM 115 H38 UNL 1 -3.645 3.408 -1.931 1.00 0.00 H +HETATM 116 H39 UNL 1 -2.198 3.486 -2.966 1.00 0.00 H +HETATM 117 H40 UNL 1 -3.737 5.044 -3.500 1.00 0.00 H +HETATM 118 H41 UNL 1 1.047 5.819 -0.833 1.00 0.00 H +HETATM 119 H42 UNL 1 0.870 2.685 -1.351 1.00 0.00 H +HETATM 120 H43 UNL 1 3.278 4.554 -0.995 1.00 0.00 H +HETATM 121 H44 UNL 1 2.755 5.281 -2.952 1.00 0.00 H +HETATM 122 H45 UNL 1 2.860 2.219 -2.970 1.00 0.00 H +HETATM 123 H46 UNL 1 3.960 3.756 -3.982 1.00 0.00 H +HETATM 124 H47 UNL 1 -0.697 7.042 0.236 1.00 0.00 H +HETATM 125 H48 UNL 1 1.372 6.697 1.340 1.00 0.00 H +HETATM 126 H49 UNL 1 -1.319 4.580 1.916 1.00 0.00 H +HETATM 127 H50 UNL 1 -2.366 7.197 1.764 1.00 0.00 H +HETATM 128 H51 UNL 1 -3.404 1.745 2.728 1.00 0.00 H +HETATM 129 H52 UNL 1 -1.568 1.323 1.603 1.00 0.00 H +HETATM 130 H53 UNL 1 -3.684 1.738 -0.326 1.00 0.00 H +HETATM 131 H54 UNL 1 -3.530 -0.392 -0.064 1.00 0.00 H +HETATM 132 H55 UNL 1 -7.399 -2.226 -0.117 1.00 0.00 H +HETATM 133 H56 UNL 1 -7.567 -1.619 2.127 1.00 0.00 H +HETATM 134 H57 UNL 1 -4.922 -1.799 1.604 1.00 0.00 H +HETATM 135 H58 UNL 1 -5.446 -3.961 2.172 1.00 0.00 H +HETATM 136 H59 UNL 1 -2.052 -6.415 -0.069 1.00 0.00 H +HETATM 137 H60 UNL 1 -2.769 -6.502 2.204 1.00 0.00 H +HETATM 138 H61 UNL 1 -1.140 -4.344 1.994 1.00 0.00 H +HETATM 139 H62 UNL 1 0.254 -6.050 2.577 1.00 0.00 H +HETATM 140 H63 UNL 1 4.268 -5.113 1.560 1.00 0.00 H +HETATM 141 H64 UNL 1 2.002 -4.197 2.963 1.00 0.00 H +HETATM 142 H65 UNL 1 3.282 -2.254 2.070 1.00 0.00 H +HETATM 143 H66 UNL 1 4.472 -3.382 3.717 1.00 0.00 H +HETATM 144 H67 UNL 1 7.581 0.521 2.019 1.00 0.00 H +HETATM 145 H68 UNL 1 5.396 -0.967 2.923 1.00 0.00 H +HETATM 146 H69 UNL 1 4.658 1.237 1.540 1.00 0.00 H +HETATM 147 H70 UNL 1 5.144 3.096 2.467 1.00 0.00 H +CONECT 1 2 78 +CONECT 2 3 79 80 +CONECT 3 4 49 81 +CONECT 4 5 +CONECT 5 6 52 82 +CONECT 6 7 +CONECT 7 8 76 83 +CONECT 8 9 11 84 +CONECT 9 10 85 86 +CONECT 10 87 +CONECT 11 12 +CONECT 12 13 74 88 +CONECT 13 14 +CONECT 14 15 72 89 +CONECT 15 16 18 90 +CONECT 16 17 91 92 +CONECT 17 93 +CONECT 18 19 +CONECT 19 20 70 94 +CONECT 20 21 +CONECT 21 22 68 95 +CONECT 22 23 25 96 +CONECT 23 24 97 98 +CONECT 24 99 +CONECT 25 26 +CONECT 26 27 66 100 +CONECT 27 28 +CONECT 28 29 64 101 +CONECT 29 30 32 102 +CONECT 30 31 103 104 +CONECT 31 105 +CONECT 32 33 +CONECT 33 34 62 106 +CONECT 34 35 +CONECT 35 36 60 107 +CONECT 36 37 39 108 +CONECT 37 38 109 110 +CONECT 38 111 +CONECT 39 40 +CONECT 40 41 58 112 +CONECT 41 42 +CONECT 42 43 56 113 +CONECT 43 44 46 114 +CONECT 44 45 115 116 +CONECT 45 117 +CONECT 46 47 +CONECT 47 48 54 118 +CONECT 48 49 +CONECT 49 50 119 +CONECT 50 51 52 120 +CONECT 51 121 +CONECT 52 53 122 +CONECT 53 123 +CONECT 54 55 56 124 +CONECT 55 125 +CONECT 56 57 126 +CONECT 57 127 +CONECT 58 59 60 128 +CONECT 59 129 +CONECT 60 61 130 +CONECT 61 131 +CONECT 62 63 64 132 +CONECT 63 133 +CONECT 64 65 134 +CONECT 65 135 +CONECT 66 67 68 136 +CONECT 67 137 +CONECT 68 69 138 +CONECT 69 139 +CONECT 70 71 72 140 +CONECT 71 141 +CONECT 72 73 142 +CONECT 73 143 +CONECT 74 75 76 144 +CONECT 75 145 +CONECT 76 77 146 +CONECT 77 147 +END diff --git a/structures_3d/WHGYBXFWUBPSRW-FOUAGVGXSA-N.sdf b/structures_3d/WHGYBXFWUBPSRW-FOUAGVGXSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9ed9107bb2f9e28273cce4e0a51112b2a8d65230 --- /dev/null +++ b/structures_3d/WHGYBXFWUBPSRW-FOUAGVGXSA-N.sdf @@ -0,0 +1,306 @@ + + RDKit 3D + +147154 0 0 0 0 0 0 0 0999 V2000 + 0.7617 1.8406 2.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3288 1.2107 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3225 2.1211 0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1973 1.2513 -0.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1991 1.9220 -1.2987 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.0634 2.7205 -0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1717 2.0810 0.1733 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.0342 1.1344 -0.7088 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.5561 1.3001 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0159 2.5823 -0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6935 -0.2537 -0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3953 -0.7588 0.6988 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.0295 -1.1923 0.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8481 -2.6157 0.5926 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0740 -3.0092 -0.6852 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.7932 -4.1490 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0411 -4.5593 -2.5753 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7032 -3.3394 -0.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4879 -4.4061 0.5129 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1710 -4.2680 1.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1424 -4.9316 0.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3633 -4.1028 -0.8956 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4009 -4.9425 -2.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8102 -4.1390 -3.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6357 -3.4979 -0.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7106 -4.3526 -0.2469 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.5769 -3.5369 0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8132 -3.1796 -0.0936 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.6244 -2.3220 -1.3734 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.4970 -2.8041 -2.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1808 -4.1468 -2.8919 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8095 -0.9239 -1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1111 -0.5649 -0.6361 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.1338 0.8172 -0.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4470 1.2789 0.8781 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.0231 2.6883 1.1545 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.4721 2.5965 1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0507 3.8947 1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2821 3.4402 2.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8996 3.6158 1.7805 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.8208 4.3286 0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5974 4.9864 0.1678 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8604 4.2087 -0.9456 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.7613 4.0006 -2.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1995 5.2509 -2.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6794 4.8832 -1.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2606 5.2019 -0.3918 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8817 4.0562 0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6049 3.1817 -0.7036 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6611 3.8791 -1.6000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0515 4.6968 -2.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5088 2.8303 -2.3281 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4564 3.4796 -3.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3862 6.0940 0.6957 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5319 6.4304 1.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6331 5.4198 1.2920 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3144 6.3228 2.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2620 2.2239 1.7497 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8498 2.2578 1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9234 1.3624 0.6748 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2988 0.0704 0.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6998 -1.5569 0.4015 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.4715 -0.9344 1.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5910 -2.4176 0.9946 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.1772 -3.3551 1.9187 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2598 -5.5646 0.5923 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.2649 -6.0256 1.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9788 -5.2016 1.3262 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6025 -6.3028 2.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4636 -4.3855 1.7110 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.8077 -4.7513 2.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0640 -2.9947 1.8547 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9573 -2.9577 2.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5361 0.2421 1.8633 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1173 -0.3347 3.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7226 1.4844 1.5197 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.9042 2.4873 2.5371 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2677 2.6256 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8379 0.3068 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5246 0.8744 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9069 2.6522 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7676 1.1702 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8054 2.9443 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8678 1.4052 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8724 1.1267 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0831 0.5540 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9121 3.1995 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0699 -1.5992 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8229 -3.1176 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0240 -2.1508 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9254 -5.0307 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7801 -3.8106 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6663 -4.9472 -3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5834 -5.3663 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5455 -5.8947 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3053 -3.2550 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1093 -5.7716 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5943 -5.3428 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7202 -4.6790 -4.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2260 -4.7185 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3289 -4.1201 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5887 -2.4035 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3289 -2.1649 -3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5633 -2.7579 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6842 -4.3621 -3.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7735 -0.6085 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6516 0.6262 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0455 3.2721 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5086 2.1011 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1078 2.0436 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3859 4.5508 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4689 4.2056 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9470 5.9261 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5664 3.2137 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6455 3.4077 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1984 3.4858 -2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7367 5.0440 -3.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0469 5.8194 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8702 2.6849 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2777 4.5544 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7553 5.2812 -2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8595 2.2189 -2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9604 3.7557 -3.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6966 7.0416 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3722 6.6974 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3192 4.5800 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3657 7.1966 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4044 1.7452 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5682 1.3234 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6835 1.7376 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5302 -0.3924 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3990 -2.2262 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5667 -1.6188 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9216 -1.7991 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4463 -3.9613 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0517 -6.4153 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7691 -6.5016 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1403 -4.3444 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 -6.0502 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2681 -5.1128 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0024 -4.1966 2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2822 -2.2538 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4723 -3.3821 3.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5807 0.5215 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3959 -0.9670 2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6577 1.2375 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1441 3.0955 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 8 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 15 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 22 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 29 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 36 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 43 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 50 52 1 0 + 52 53 1 0 + 47 54 1 0 + 54 55 1 0 + 54 56 1 0 + 56 57 1 0 + 40 58 1 0 + 58 59 1 0 + 58 60 1 0 + 60 61 1 0 + 33 62 1 0 + 62 63 1 0 + 62 64 1 0 + 64 65 1 0 + 26 66 1 0 + 66 67 1 0 + 66 68 1 0 + 68 69 1 0 + 19 70 1 0 + 70 71 1 0 + 70 72 1 0 + 72 73 1 0 + 12 74 1 0 + 74 75 1 0 + 74 76 1 0 + 76 77 1 0 + 49 3 1 0 + 52 5 1 0 + 76 7 1 0 + 72 14 1 0 + 68 21 1 0 + 64 28 1 0 + 60 35 1 0 + 56 42 1 0 + 1 78 1 0 + 2 79 1 0 + 2 80 1 0 + 3 81 1 1 + 5 82 1 6 + 7 83 1 1 + 8 84 1 6 + 9 85 1 0 + 9 86 1 0 + 10 87 1 0 + 12 88 1 1 + 14 89 1 1 + 15 90 1 6 + 16 91 1 0 + 16 92 1 0 + 17 93 1 0 + 19 94 1 6 + 21 95 1 6 + 22 96 1 6 + 23 97 1 0 + 23 98 1 0 + 24 99 1 0 + 26100 1 6 + 28101 1 6 + 29102 1 6 + 30103 1 0 + 30104 1 0 + 31105 1 0 + 33106 1 6 + 35107 1 1 + 36108 1 6 + 37109 1 0 + 37110 1 0 + 38111 1 0 + 40112 1 1 + 42113 1 6 + 43114 1 1 + 44115 1 0 + 44116 1 0 + 45117 1 0 + 47118 1 6 + 49119 1 6 + 50120 1 1 + 51121 1 0 + 52122 1 6 + 53123 1 0 + 54124 1 6 + 55125 1 0 + 56126 1 1 + 57127 1 0 + 58128 1 1 + 59129 1 0 + 60130 1 6 + 61131 1 0 + 62132 1 6 + 63133 1 0 + 64134 1 1 + 65135 1 0 + 66136 1 6 + 67137 1 0 + 68138 1 1 + 69139 1 0 + 70140 1 6 + 71141 1 0 + 72142 1 1 + 73143 1 0 + 74144 1 1 + 75145 1 0 + 76146 1 6 + 77147 1 0 +M END diff --git a/structures_3d/WHGYBXFWUBPSRW-FOUAGVGXSA-N.xyz b/structures_3d/WHGYBXFWUBPSRW-FOUAGVGXSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dafba0ad161cbdfc58639f34522f4f8f36e2595c --- /dev/null +++ b/structures_3d/WHGYBXFWUBPSRW-FOUAGVGXSA-N.xyz @@ -0,0 +1,149 @@ +147 + +O 0.761657 1.840587 2.059568 +C 1.328806 1.210721 0.921109 +C 2.322484 2.121077 0.183385 +O 3.197265 1.251307 -0.548465 +C 4.199066 1.921990 -1.298705 +O 5.063435 2.720469 -0.488695 +C 6.171744 2.081018 0.173272 +C 7.034161 1.134389 -0.708789 +C 8.556111 1.300106 -0.499622 +O 9.015913 2.582337 -0.909350 +O 6.693529 -0.253720 -0.598101 +C 6.395270 -0.758760 0.698816 +O 5.029523 -1.192338 0.656608 +C 4.848078 -2.615746 0.592554 +C 4.074046 -3.009237 -0.685213 +C 4.793200 -4.149005 -1.435337 +O 4.041106 -4.559261 -2.575255 +O 2.703231 -3.339439 -0.398481 +C 2.487915 -4.406110 0.512868 +O 1.170989 -4.268022 1.067389 +C 0.142427 -4.931638 0.309281 +C -0.363313 -4.102783 -0.895644 +C -0.400860 -4.942484 -2.187821 +O -0.810167 -4.138962 -3.292373 +O -1.635736 -3.497901 -0.631080 +C -2.710637 -4.352635 -0.246891 +O -3.576880 -3.536884 0.547961 +C -4.813199 -3.179582 -0.093594 +C -4.624362 -2.322037 -1.373379 +C -5.497045 -2.804087 -2.546890 +O -5.180793 -4.146759 -2.891914 +O -4.809522 -0.923881 -1.108409 +C -6.111073 -0.564932 -0.636118 +O -6.133761 0.817222 -0.294754 +C -5.447046 1.278899 0.878123 +C -6.023132 2.688311 1.154530 +C -7.472087 2.596531 1.664898 +O -8.050685 3.894663 1.842961 +O -5.282093 3.440193 2.127114 +C -3.899640 3.615849 1.780527 +O -3.820771 4.328553 0.548308 +C -2.597384 4.986437 0.167842 +C -1.860386 4.208721 -0.945561 +C -2.761251 4.000570 -2.179266 +O -3.199524 5.250932 -2.717223 +O -0.679436 4.883162 -1.404233 +C 0.260590 5.201912 -0.391810 +O 0.881687 4.056207 0.193249 +C 1.604933 3.181672 -0.703640 +C 2.661140 3.879149 -1.599956 +O 2.051520 4.696822 -2.614915 +C 3.508777 2.830293 -2.328123 +O 4.456361 3.479562 -3.190463 +C -0.386194 6.094012 0.695713 +O 0.531930 6.430425 1.747113 +C -1.633083 5.419815 1.292024 +O -2.314444 6.322779 2.186859 +C -3.262010 2.223865 1.749746 +O -1.849783 2.257801 1.518499 +C -3.923410 1.362430 0.674753 +O -3.298752 0.070382 0.767421 +C -6.699801 -1.556890 0.401522 +O -7.471460 -0.934365 1.431111 +C -5.591027 -2.417631 0.994637 +O -6.177249 -3.355101 1.918662 +C -2.259782 -5.564592 0.592330 +O -3.264867 -6.025552 1.509228 +C -0.978785 -5.201598 1.326241 +O -0.602502 -6.302763 2.178869 +C 3.463572 -4.385523 1.711043 +O 2.807681 -4.751300 2.940475 +C 4.064015 -2.994697 1.854744 +O 4.957326 -2.957733 2.980215 +C 6.536128 0.242124 1.863302 +O 6.117315 -0.334700 3.109321 +C 5.722567 1.484447 1.519735 +O 5.904160 2.487292 2.537138 +H 0.267750 2.625572 1.741609 +H 1.837863 0.306820 1.273398 +H 0.524612 0.874359 0.258484 +H 2.906868 2.652199 0.945778 +H 4.767595 1.170249 -1.848328 +H 6.805367 2.944299 0.408875 +H 6.867844 1.405223 -1.757822 +H 8.872437 1.126708 0.530083 +H 9.083060 0.554014 -1.105623 +H 8.912144 3.199454 -0.163531 +H 7.069879 -1.599183 0.897579 +H 5.822883 -3.117639 0.602386 +H 4.024049 -2.150834 -1.365481 +H 4.925394 -5.030709 -0.802783 +H 5.780063 -3.810615 -1.768439 +H 4.666250 -4.947152 -3.211106 +H 2.583355 -5.366261 -0.007959 +H 0.545510 -5.894736 -0.027567 +H 0.305311 -3.255045 -1.078161 +H -1.109304 -5.771563 -2.108875 +H 0.594268 -5.342763 -2.406981 +H -0.720164 -4.678994 -4.096199 +H -3.225984 -4.718452 -1.141247 +H -5.328898 -4.120067 -0.321419 +H -3.588730 -2.403502 -1.714164 +H -5.328942 -2.164889 -3.421885 +H -6.563265 -2.757864 -2.306015 +H -5.684191 -4.362100 -3.698459 +H -6.773468 -0.608502 -1.508577 +H -5.651553 0.626170 1.732117 +H -6.045535 3.272146 0.224204 +H -7.508627 2.101086 2.641655 +H -8.107830 2.043552 0.967205 +H -7.385933 4.550752 1.555177 +H -3.468879 4.205572 2.589807 +H -2.947028 5.926058 -0.280299 +H -1.566391 3.213701 -0.604052 +H -3.645463 3.407664 -1.931126 +H -2.198416 3.485803 -2.965800 +H -3.736733 5.044023 -3.500279 +H 1.046949 5.819380 -0.832853 +H 0.870246 2.684915 -1.350661 +H 3.277698 4.554406 -0.995133 +H 2.755298 5.281158 -2.951676 +H 2.859519 2.218903 -2.969885 +H 3.960402 3.755658 -3.982363 +H -0.696586 7.041586 0.235995 +H 1.372224 6.697435 1.339804 +H -1.319185 4.580049 1.916048 +H -2.365674 7.196569 1.764110 +H -3.404446 1.745211 2.728316 +H -1.568239 1.323360 1.602654 +H -3.683534 1.737644 -0.326284 +H -3.530243 -0.392429 -0.063759 +H -7.399010 -2.226189 -0.116707 +H -7.566698 -1.618751 2.127212 +H -4.921579 -1.799064 1.603884 +H -5.446258 -3.961346 2.171923 +H -2.051743 -6.415319 -0.068610 +H -2.769123 -6.501602 2.204009 +H -1.140311 -4.344431 1.993537 +H 0.254071 -6.050235 2.576790 +H 4.268138 -5.112764 1.560396 +H 2.002397 -4.196626 2.962547 +H 3.282194 -2.253847 2.069785 +H 4.472255 -3.382060 3.717427 +H 7.580692 0.521483 2.019125 +H 5.395870 -0.967043 2.922680 +H 4.657708 1.237486 1.540281 +H 5.144078 3.095522 2.467499 diff --git a/structures_3d/WHRODDIHRRDWEW-VTHZAVIASA-N.pdb b/structures_3d/WHRODDIHRRDWEW-VTHZAVIASA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..094529d7769b05c11431dcf9b054dc5f139d2159 --- /dev/null +++ b/structures_3d/WHRODDIHRRDWEW-VTHZAVIASA-N.pdb @@ -0,0 +1,359 @@ +HETATM 1 C1 UNL 1 -6.313 -5.969 3.698 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.492 -4.846 4.317 1.00 0.00 C +HETATM 3 S1 UNL 1 -5.155 -3.394 3.255 1.00 0.00 S +HETATM 4 C3 UNL 1 -4.131 -4.149 1.946 1.00 0.00 C +HETATM 5 C4 UNL 1 -4.073 -3.290 0.660 1.00 0.00 C +HETATM 6 C5 UNL 1 -5.430 -2.987 -0.027 1.00 0.00 C +HETATM 7 C6 UNL 1 -5.992 -4.273 -0.679 1.00 0.00 C +HETATM 8 C7 UNL 1 -4.956 -4.957 -1.584 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.575 -5.070 -0.895 1.00 0.00 C +HETATM 10 O1 UNL 1 -3.155 -3.851 -0.299 1.00 0.00 O +HETATM 11 O2 UNL 1 -2.653 -5.474 -1.925 1.00 0.00 O +HETATM 12 C9 UNL 1 -1.249 -5.474 -1.640 1.00 0.00 C +HETATM 13 C10 UNL 1 -0.817 -6.289 -0.400 1.00 0.00 C +HETATM 14 O3 UNL 1 0.504 -5.949 0.059 1.00 0.00 O +HETATM 15 C11 UNL 1 1.411 -5.517 -0.960 1.00 0.00 C +HETATM 16 C12 UNL 1 0.918 -4.177 -1.575 1.00 0.00 C +HETATM 17 C13 UNL 1 -0.618 -4.083 -1.549 1.00 0.00 C +HETATM 18 O4 UNL 1 -1.040 -3.240 -2.627 1.00 0.00 O +HETATM 19 O5 UNL 1 1.422 -3.013 -0.896 1.00 0.00 O +HETATM 20 O6 UNL 1 2.717 -5.423 -0.384 1.00 0.00 O +HETATM 21 C14 UNL 1 3.804 -5.918 -1.198 1.00 0.00 C +HETATM 22 C15 UNL 1 4.913 -6.464 -0.243 1.00 0.00 C +HETATM 23 O7 UNL 1 6.099 -5.667 -0.030 1.00 0.00 O +HETATM 24 C16 UNL 1 6.154 -4.389 -0.647 1.00 0.00 C +HETATM 25 C17 UNL 1 5.748 -4.538 -2.118 1.00 0.00 C +HETATM 26 C18 UNL 1 4.251 -4.814 -2.170 1.00 0.00 C +HETATM 27 O8 UNL 1 3.871 -5.173 -3.513 1.00 0.00 O +HETATM 28 O9 UNL 1 6.081 -3.377 -2.888 1.00 0.00 O +HETATM 29 O10 UNL 1 5.342 -3.507 0.114 1.00 0.00 O +HETATM 30 C19 UNL 1 5.638 -2.099 0.045 1.00 0.00 C +HETATM 31 C20 UNL 1 6.516 -1.674 1.254 1.00 0.00 C +HETATM 32 O11 UNL 1 6.114 -0.423 1.845 1.00 0.00 O +HETATM 33 C21 UNL 1 5.690 0.568 0.904 1.00 0.00 C +HETATM 34 C22 UNL 1 4.321 0.104 0.359 1.00 0.00 C +HETATM 35 C23 UNL 1 4.274 -1.404 0.116 1.00 0.00 C +HETATM 36 O12 UNL 1 3.588 -1.611 -1.129 1.00 0.00 O +HETATM 37 O13 UNL 1 3.244 0.413 1.272 1.00 0.00 O +HETATM 38 O14 UNL 1 5.716 1.830 1.588 1.00 0.00 O +HETATM 39 C24 UNL 1 4.839 2.865 1.139 1.00 0.00 C +HETATM 40 C25 UNL 1 5.540 4.013 0.360 1.00 0.00 C +HETATM 41 O15 UNL 1 4.783 5.247 0.460 1.00 0.00 O +HETATM 42 C26 UNL 1 3.362 5.033 0.544 1.00 0.00 C +HETATM 43 C27 UNL 1 3.029 4.411 1.925 1.00 0.00 C +HETATM 44 C28 UNL 1 4.193 3.512 2.374 1.00 0.00 C +HETATM 45 O16 UNL 1 3.720 2.533 3.307 1.00 0.00 O +HETATM 46 O17 UNL 1 2.787 5.392 2.948 1.00 0.00 O +HETATM 47 O18 UNL 1 2.681 6.252 0.258 1.00 0.00 O +HETATM 48 C29 UNL 1 1.316 6.181 -0.186 1.00 0.00 C +HETATM 49 C30 UNL 1 0.300 6.285 0.974 1.00 0.00 C +HETATM 50 O19 UNL 1 -1.057 5.960 0.609 1.00 0.00 O +HETATM 51 C31 UNL 1 -1.337 6.098 -0.778 1.00 0.00 C +HETATM 52 C32 UNL 1 -0.500 5.099 -1.607 1.00 0.00 C +HETATM 53 C33 UNL 1 0.950 5.009 -1.113 1.00 0.00 C +HETATM 54 O20 UNL 1 1.856 4.958 -2.228 1.00 0.00 O +HETATM 55 O21 UNL 1 -1.083 3.777 -1.506 1.00 0.00 O +HETATM 56 O22 UNL 1 -2.699 5.801 -1.092 1.00 0.00 O +HETATM 57 C34 UNL 1 -3.667 6.389 -0.216 1.00 0.00 C +HETATM 58 C35 UNL 1 -4.007 5.410 0.947 1.00 0.00 C +HETATM 59 O23 UNL 1 -5.234 4.670 0.700 1.00 0.00 O +HETATM 60 C36 UNL 1 -5.294 4.150 -0.630 1.00 0.00 C +HETATM 61 C37 UNL 1 -5.559 5.341 -1.589 1.00 0.00 C +HETATM 62 C38 UNL 1 -4.907 6.650 -1.080 1.00 0.00 C +HETATM 63 O24 UNL 1 -5.859 7.431 -0.342 1.00 0.00 O +HETATM 64 O25 UNL 1 -5.208 5.020 -2.938 1.00 0.00 O +HETATM 65 O26 UNL 1 -4.102 3.414 -0.915 1.00 0.00 O +HETATM 66 C39 UNL 1 -4.184 1.978 -0.826 1.00 0.00 C +HETATM 67 C40 UNL 1 -4.780 1.357 -2.104 1.00 0.00 C +HETATM 68 O27 UNL 1 -4.750 -0.070 -2.090 1.00 0.00 O +HETATM 69 C41 UNL 1 -4.766 -0.736 -0.826 1.00 0.00 C +HETATM 70 O28 UNL 1 -5.330 -2.021 -1.081 1.00 0.00 O +HETATM 71 C42 UNL 1 -5.498 0.063 0.273 1.00 0.00 C +HETATM 72 C43 UNL 1 -4.850 1.443 0.466 1.00 0.00 C +HETATM 73 O29 UNL 1 -3.856 1.354 1.498 1.00 0.00 O +HETATM 74 O30 UNL 1 -6.887 0.255 -0.058 1.00 0.00 O +HETATM 75 C44 UNL 1 -3.966 1.825 -3.333 1.00 0.00 C +HETATM 76 S2 UNL 1 -4.527 1.199 -4.964 1.00 0.00 S +HETATM 77 C45 UNL 1 -6.208 1.900 -5.014 1.00 0.00 C +HETATM 78 C46 UNL 1 -6.711 1.886 -6.450 1.00 0.00 C +HETATM 79 C47 UNL 1 -8.148 2.307 -6.533 1.00 0.00 C +HETATM 80 O31 UNL 1 -9.027 1.740 -7.161 1.00 0.00 O +HETATM 81 O32 UNL 1 -8.413 3.461 -5.893 1.00 0.00 O +HETATM 82 C48 UNL 1 -4.170 6.178 2.273 1.00 0.00 C +HETATM 83 S3 UNL 1 -4.422 5.027 3.677 1.00 0.00 S +HETATM 84 C49 UNL 1 -4.592 6.219 5.053 1.00 0.00 C +HETATM 85 C50 UNL 1 -5.871 7.045 5.032 1.00 0.00 C +HETATM 86 C51 UNL 1 -7.105 6.229 5.296 1.00 0.00 C +HETATM 87 O33 UNL 1 -7.193 5.179 5.911 1.00 0.00 O +HETATM 88 O34 UNL 1 -8.214 6.826 4.806 1.00 0.00 O +HETATM 89 C52 UNL 1 0.355 7.623 1.747 1.00 0.00 C +HETATM 90 S4 UNL 1 -0.232 9.095 0.816 1.00 0.00 S +HETATM 91 C53 UNL 1 1.373 9.777 0.266 1.00 0.00 C +HETATM 92 C54 UNL 1 1.204 10.749 -0.896 1.00 0.00 C +HETATM 93 C55 UNL 1 0.906 10.062 -2.205 1.00 0.00 C +HETATM 94 O35 UNL 1 0.843 8.865 -2.431 1.00 0.00 O +HETATM 95 O36 UNL 1 0.724 10.956 -3.197 1.00 0.00 O +HETATM 96 C56 UNL 1 5.753 3.636 -1.119 1.00 0.00 C +HETATM 97 S5 UNL 1 6.956 4.699 -2.007 1.00 0.00 S +HETATM 98 C57 UNL 1 6.000 6.254 -2.143 1.00 0.00 C +HETATM 99 C58 UNL 1 6.480 7.311 -1.156 1.00 0.00 C +HETATM 100 C59 UNL 1 7.749 7.965 -1.619 1.00 0.00 C +HETATM 101 O37 UNL 1 7.994 8.367 -2.744 1.00 0.00 O +HETATM 102 O38 UNL 1 8.642 8.130 -0.623 1.00 0.00 O +HETATM 103 C60 UNL 1 8.008 -1.633 0.862 1.00 0.00 C +HETATM 104 S6 UNL 1 9.167 -1.182 2.210 1.00 0.00 S +HETATM 105 C61 UNL 1 8.864 -2.518 3.423 1.00 0.00 C +HETATM 106 C62 UNL 1 9.218 -3.899 2.890 1.00 0.00 C +HETATM 107 C63 UNL 1 9.112 -4.925 3.983 1.00 0.00 C +HETATM 108 O39 UNL 1 8.684 -4.764 5.112 1.00 0.00 O +HETATM 109 O40 UNL 1 9.555 -6.134 3.581 1.00 0.00 O +HETATM 110 C64 UNL 1 5.444 -7.836 -0.734 1.00 0.00 C +HETATM 111 S7 UNL 1 4.643 -9.307 0.009 1.00 0.00 S +HETATM 112 C65 UNL 1 3.094 -9.448 -0.951 1.00 0.00 C +HETATM 113 C66 UNL 1 3.265 -9.675 -2.446 1.00 0.00 C +HETATM 114 C67 UNL 1 3.959 -10.971 -2.744 1.00 0.00 C +HETATM 115 O41 UNL 1 3.513 -12.090 -2.558 1.00 0.00 O +HETATM 116 O42 UNL 1 5.187 -10.795 -3.270 1.00 0.00 O +HETATM 117 C68 UNL 1 -0.943 -7.797 -0.675 1.00 0.00 C +HETATM 118 S8 UNL 1 -0.468 -8.888 0.714 1.00 0.00 S +HETATM 119 C69 UNL 1 -1.682 -8.388 1.978 1.00 0.00 C +HETATM 120 C70 UNL 1 -1.074 -7.427 2.991 1.00 0.00 C +HETATM 121 C71 UNL 1 -2.084 -7.090 4.050 1.00 0.00 C +HETATM 122 O43 UNL 1 -3.238 -7.483 4.114 1.00 0.00 O +HETATM 123 O44 UNL 1 -1.582 -6.265 4.985 1.00 0.00 O +HETATM 124 O45 UNL 1 -4.837 -4.262 -2.836 1.00 0.00 O +HETATM 125 O46 UNL 1 -6.414 -5.214 0.315 1.00 0.00 O +HETATM 126 C72 UNL 1 -7.711 -5.548 3.348 1.00 0.00 C +HETATM 127 O47 UNL 1 -8.038 -4.774 2.459 1.00 0.00 O +HETATM 128 O48 UNL 1 -8.645 -6.130 4.126 1.00 0.00 O +HETATM 129 H1 UNL 1 -5.847 -6.405 2.810 1.00 0.00 H +HETATM 130 H2 UNL 1 -6.374 -6.792 4.423 1.00 0.00 H +HETATM 131 H3 UNL 1 -6.014 -4.466 5.202 1.00 0.00 H +HETATM 132 H4 UNL 1 -4.529 -5.230 4.664 1.00 0.00 H +HETATM 133 H5 UNL 1 -4.480 -5.157 1.728 1.00 0.00 H +HETATM 134 H6 UNL 1 -3.113 -4.271 2.337 1.00 0.00 H +HETATM 135 H7 UNL 1 -3.609 -2.343 0.954 1.00 0.00 H +HETATM 136 H8 UNL 1 -6.159 -2.616 0.699 1.00 0.00 H +HETATM 137 H9 UNL 1 -6.869 -4.018 -1.286 1.00 0.00 H +HETATM 138 H10 UNL 1 -5.291 -5.969 -1.842 1.00 0.00 H +HETATM 139 H11 UNL 1 -3.610 -5.861 -0.141 1.00 0.00 H +HETATM 140 H12 UNL 1 -0.815 -5.942 -2.534 1.00 0.00 H +HETATM 141 H13 UNL 1 -1.482 -6.036 0.428 1.00 0.00 H +HETATM 142 H14 UNL 1 1.400 -6.292 -1.736 1.00 0.00 H +HETATM 143 H15 UNL 1 1.300 -4.100 -2.599 1.00 0.00 H +HETATM 144 H16 UNL 1 -0.915 -3.570 -0.629 1.00 0.00 H +HETATM 145 H17 UNL 1 -2.005 -3.120 -2.521 1.00 0.00 H +HETATM 146 H18 UNL 1 0.886 -2.259 -1.230 1.00 0.00 H +HETATM 147 H19 UNL 1 3.412 -6.763 -1.773 1.00 0.00 H +HETATM 148 H20 UNL 1 4.485 -6.591 0.759 1.00 0.00 H +HETATM 149 H21 UNL 1 7.194 -4.060 -0.588 1.00 0.00 H +HETATM 150 H22 UNL 1 6.297 -5.373 -2.572 1.00 0.00 H +HETATM 151 H23 UNL 1 3.710 -3.893 -1.965 1.00 0.00 H +HETATM 152 H24 UNL 1 3.652 -4.340 -3.970 1.00 0.00 H +HETATM 153 H25 UNL 1 5.806 -3.561 -3.805 1.00 0.00 H +HETATM 154 H26 UNL 1 6.121 -1.856 -0.908 1.00 0.00 H +HETATM 155 H27 UNL 1 6.390 -2.428 2.041 1.00 0.00 H +HETATM 156 H28 UNL 1 6.420 0.628 0.090 1.00 0.00 H +HETATM 157 H29 UNL 1 4.093 0.649 -0.565 1.00 0.00 H +HETATM 158 H30 UNL 1 3.664 -1.889 0.892 1.00 0.00 H +HETATM 159 H31 UNL 1 2.891 -2.272 -0.916 1.00 0.00 H +HETATM 160 H32 UNL 1 3.576 0.248 2.175 1.00 0.00 H +HETATM 161 H33 UNL 1 4.036 2.466 0.519 1.00 0.00 H +HETATM 162 H34 UNL 1 6.519 4.201 0.821 1.00 0.00 H +HETATM 163 H35 UNL 1 3.137 4.313 -0.241 1.00 0.00 H +HETATM 164 H36 UNL 1 2.101 3.833 1.843 1.00 0.00 H +HETATM 165 H37 UNL 1 4.940 4.097 2.927 1.00 0.00 H +HETATM 166 H38 UNL 1 4.496 1.964 3.484 1.00 0.00 H +HETATM 167 H39 UNL 1 2.738 4.887 3.784 1.00 0.00 H +HETATM 168 H40 UNL 1 1.214 7.073 -0.806 1.00 0.00 H +HETATM 169 H41 UNL 1 0.558 5.522 1.714 1.00 0.00 H +HETATM 170 H42 UNL 1 -1.137 7.122 -1.107 1.00 0.00 H +HETATM 171 H43 UNL 1 -0.557 5.358 -2.672 1.00 0.00 H +HETATM 172 H44 UNL 1 1.082 4.060 -0.578 1.00 0.00 H +HETATM 173 H45 UNL 1 1.819 5.817 -2.688 1.00 0.00 H +HETATM 174 H46 UNL 1 -2.055 3.915 -1.535 1.00 0.00 H +HETATM 175 H47 UNL 1 -3.280 7.342 0.167 1.00 0.00 H +HETATM 176 H48 UNL 1 -3.201 4.674 1.068 1.00 0.00 H +HETATM 177 H49 UNL 1 -6.166 3.493 -0.710 1.00 0.00 H +HETATM 178 H50 UNL 1 -6.644 5.510 -1.597 1.00 0.00 H +HETATM 179 H51 UNL 1 -4.614 7.263 -1.942 1.00 0.00 H +HETATM 180 H52 UNL 1 -6.315 6.837 0.286 1.00 0.00 H +HETATM 181 H53 UNL 1 -5.271 5.836 -3.463 1.00 0.00 H +HETATM 182 H54 UNL 1 -3.133 1.658 -0.783 1.00 0.00 H +HETATM 183 H55 UNL 1 -5.820 1.679 -2.215 1.00 0.00 H +HETATM 184 H56 UNL 1 -3.715 -0.865 -0.549 1.00 0.00 H +HETATM 185 H57 UNL 1 -5.474 -0.502 1.212 1.00 0.00 H +HETATM 186 H58 UNL 1 -5.609 2.124 0.857 1.00 0.00 H +HETATM 187 H59 UNL 1 -3.594 2.272 1.715 1.00 0.00 H +HETATM 188 H60 UNL 1 -7.355 0.402 0.781 1.00 0.00 H +HETATM 189 H61 UNL 1 -3.919 2.914 -3.399 1.00 0.00 H +HETATM 190 H62 UNL 1 -2.934 1.467 -3.230 1.00 0.00 H +HETATM 191 H63 UNL 1 -6.865 1.309 -4.366 1.00 0.00 H +HETATM 192 H64 UNL 1 -6.183 2.927 -4.634 1.00 0.00 H +HETATM 193 H65 UNL 1 -6.642 0.878 -6.875 1.00 0.00 H +HETATM 194 H66 UNL 1 -6.126 2.560 -7.085 1.00 0.00 H +HETATM 195 H67 UNL 1 -9.361 3.623 -6.093 1.00 0.00 H +HETATM 196 H68 UNL 1 -5.040 6.835 2.212 1.00 0.00 H +HETATM 197 H69 UNL 1 -3.277 6.777 2.477 1.00 0.00 H +HETATM 198 H70 UNL 1 -4.533 5.646 5.984 1.00 0.00 H +HETATM 199 H71 UNL 1 -3.723 6.884 5.033 1.00 0.00 H +HETATM 200 H72 UNL 1 -5.822 7.803 5.823 1.00 0.00 H +HETATM 201 H73 UNL 1 -5.982 7.574 4.081 1.00 0.00 H +HETATM 202 H74 UNL 1 -8.938 6.216 5.062 1.00 0.00 H +HETATM 203 H75 UNL 1 1.357 7.814 2.143 1.00 0.00 H +HETATM 204 H76 UNL 1 -0.323 7.546 2.605 1.00 0.00 H +HETATM 205 H77 UNL 1 2.059 8.972 -0.009 1.00 0.00 H +HETATM 206 H78 UNL 1 1.806 10.308 1.119 1.00 0.00 H +HETATM 207 H79 UNL 1 0.418 11.483 -0.686 1.00 0.00 H +HETATM 208 H80 UNL 1 2.149 11.290 -1.032 1.00 0.00 H +HETATM 209 H81 UNL 1 0.559 10.419 -4.000 1.00 0.00 H +HETATM 210 H82 UNL 1 4.812 3.652 -1.678 1.00 0.00 H +HETATM 211 H83 UNL 1 6.154 2.622 -1.187 1.00 0.00 H +HETATM 212 H84 UNL 1 6.105 6.611 -3.172 1.00 0.00 H +HETATM 213 H85 UNL 1 4.934 6.048 -1.998 1.00 0.00 H +HETATM 214 H86 UNL 1 5.731 8.106 -1.068 1.00 0.00 H +HETATM 215 H87 UNL 1 6.624 6.893 -0.155 1.00 0.00 H +HETATM 216 H88 UNL 1 9.412 8.554 -1.055 1.00 0.00 H +HETATM 217 H89 UNL 1 8.160 -0.877 0.084 1.00 0.00 H +HETATM 218 H90 UNL 1 8.339 -2.585 0.440 1.00 0.00 H +HETATM 219 H91 UNL 1 9.488 -2.289 4.295 1.00 0.00 H +HETATM 220 H92 UNL 1 7.826 -2.475 3.770 1.00 0.00 H +HETATM 221 H93 UNL 1 8.536 -4.200 2.089 1.00 0.00 H +HETATM 222 H94 UNL 1 10.247 -3.910 2.515 1.00 0.00 H +HETATM 223 H95 UNL 1 9.421 -6.714 4.360 1.00 0.00 H +HETATM 224 H96 UNL 1 6.498 -7.931 -0.443 1.00 0.00 H +HETATM 225 H97 UNL 1 5.449 -7.901 -1.826 1.00 0.00 H +HETATM 226 H98 UNL 1 2.488 -8.557 -0.770 1.00 0.00 H +HETATM 227 H99 UNL 1 2.542 -10.291 -0.520 1.00 0.00 H +HETATM 228 HA0 UNL 1 3.789 -8.848 -2.935 1.00 0.00 H +HETATM 229 HA1 UNL 1 2.280 -9.725 -2.928 1.00 0.00 H +HETATM 230 HA2 UNL 1 5.535 -11.706 -3.373 1.00 0.00 H +HETATM 231 HA3 UNL 1 -1.965 -8.051 -0.978 1.00 0.00 H +HETATM 232 HA4 UNL 1 -0.281 -8.073 -1.504 1.00 0.00 H +HETATM 233 HA5 UNL 1 -2.575 -7.965 1.503 1.00 0.00 H +HETATM 234 HA6 UNL 1 -2.006 -9.303 2.488 1.00 0.00 H +HETATM 235 HA7 UNL 1 -0.211 -7.888 3.485 1.00 0.00 H +HETATM 236 HA8 UNL 1 -0.762 -6.491 2.520 1.00 0.00 H +HETATM 237 HA9 UNL 1 -2.275 -6.209 5.681 1.00 0.00 H +HETATM 238 HB0 UNL 1 -3.994 -4.560 -3.230 1.00 0.00 H +HETATM 239 HB1 UNL 1 -7.170 -4.808 0.799 1.00 0.00 H +HETATM 240 HB2 UNL 1 -9.500 -5.792 3.789 1.00 0.00 H +CONECT 1 2 126 129 130 +CONECT 2 3 131 132 +CONECT 3 4 +CONECT 4 5 133 134 +CONECT 5 6 10 135 +CONECT 6 7 70 136 +CONECT 7 8 125 137 +CONECT 8 9 124 138 +CONECT 9 10 11 139 +CONECT 11 12 +CONECT 12 13 17 140 +CONECT 13 14 117 141 +CONECT 14 15 +CONECT 15 16 20 142 +CONECT 16 17 19 143 +CONECT 17 18 144 +CONECT 18 145 +CONECT 19 146 +CONECT 20 21 +CONECT 21 22 26 147 +CONECT 22 23 110 148 +CONECT 23 24 +CONECT 24 25 29 149 +CONECT 25 26 28 150 +CONECT 26 27 151 +CONECT 27 152 +CONECT 28 153 +CONECT 29 30 +CONECT 30 31 35 154 +CONECT 31 32 103 155 +CONECT 32 33 +CONECT 33 34 38 156 +CONECT 34 35 37 157 +CONECT 35 36 158 +CONECT 36 159 +CONECT 37 160 +CONECT 38 39 +CONECT 39 40 44 161 +CONECT 40 41 96 162 +CONECT 41 42 +CONECT 42 43 47 163 +CONECT 43 44 46 164 +CONECT 44 45 165 +CONECT 45 166 +CONECT 46 167 +CONECT 47 48 +CONECT 48 49 53 168 +CONECT 49 50 89 169 +CONECT 50 51 +CONECT 51 52 56 170 +CONECT 52 53 55 171 +CONECT 53 54 172 +CONECT 54 173 +CONECT 55 174 +CONECT 56 57 +CONECT 57 58 62 175 +CONECT 58 59 82 176 +CONECT 59 60 +CONECT 60 61 65 177 +CONECT 61 62 64 178 +CONECT 62 63 179 +CONECT 63 180 +CONECT 64 181 +CONECT 65 66 +CONECT 66 67 72 182 +CONECT 67 68 75 183 +CONECT 68 69 +CONECT 69 70 71 184 +CONECT 71 72 74 185 +CONECT 72 73 186 +CONECT 73 187 +CONECT 74 188 +CONECT 75 76 189 190 +CONECT 76 77 +CONECT 77 78 191 192 +CONECT 78 79 193 194 +CONECT 79 80 80 81 +CONECT 81 195 +CONECT 82 83 196 197 +CONECT 83 84 +CONECT 84 85 198 199 +CONECT 85 86 200 201 +CONECT 86 87 87 88 +CONECT 88 202 +CONECT 89 90 203 204 +CONECT 90 91 +CONECT 91 92 205 206 +CONECT 92 93 207 208 +CONECT 93 94 94 95 +CONECT 95 209 +CONECT 96 97 210 211 +CONECT 97 98 +CONECT 98 99 212 213 +CONECT 99 100 214 215 +CONECT 100 101 101 102 +CONECT 102 216 +CONECT 103 104 217 218 +CONECT 104 105 +CONECT 105 106 219 220 +CONECT 106 107 221 222 +CONECT 107 108 108 109 +CONECT 109 223 +CONECT 110 111 224 225 +CONECT 111 112 +CONECT 112 113 226 227 +CONECT 113 114 228 229 +CONECT 114 115 115 116 +CONECT 116 230 +CONECT 117 118 231 232 +CONECT 118 119 +CONECT 119 120 233 234 +CONECT 120 121 235 236 +CONECT 121 122 122 123 +CONECT 123 237 +CONECT 124 238 +CONECT 125 239 +CONECT 126 127 127 128 +CONECT 128 240 +END diff --git a/structures_3d/WHRODDIHRRDWEW-VTHZAVIASA-N.sdf b/structures_3d/WHRODDIHRRDWEW-VTHZAVIASA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2e1c57a0929771fb313bd04446c8c1c025874b01 --- /dev/null +++ b/structures_3d/WHRODDIHRRDWEW-VTHZAVIASA-N.sdf @@ -0,0 +1,493 @@ + + RDKit 3D + +240248 0 0 0 0 0 0 0 0999 V2000 + -6.3131 -5.9690 3.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4920 -4.8465 4.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1547 -3.3937 3.2554 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1307 -4.1492 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0734 -3.2896 0.6596 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.4295 -2.9874 -0.0275 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.9923 -4.2735 -0.6789 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.9562 -4.9570 -1.5842 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.5747 -5.0700 -0.8953 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.1554 -3.8505 -0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6530 -5.4742 -1.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2488 -5.4743 -1.6404 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8166 -6.2892 -0.4004 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5037 -5.9486 0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4109 -5.5171 -0.9601 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9180 -4.1774 -1.5748 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6183 -4.0828 -1.5488 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0395 -3.2398 -2.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4224 -3.0127 -0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7172 -5.4225 -0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8045 -5.9175 -1.1983 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.9132 -6.4645 -0.2428 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.0995 -5.6673 -0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1537 -4.3891 -0.6466 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.7479 -4.5379 -2.1184 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.2511 -4.8142 -2.1700 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.8708 -5.1734 -3.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0811 -3.3766 -2.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3423 -3.5074 0.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6375 -2.0991 0.0449 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.5159 -1.6744 1.2542 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1139 -0.4230 1.8446 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6900 0.5680 0.9045 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3211 0.1041 0.3589 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.2740 -1.4041 0.1160 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5881 -1.6107 -1.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2440 0.4129 1.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7162 1.8303 1.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8389 2.8646 1.1393 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.5403 4.0125 0.3595 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.7829 5.2470 0.4601 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3621 5.0331 0.5445 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0287 4.4111 1.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.1932 3.5122 2.3745 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.7199 2.5334 3.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7872 5.3919 2.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6805 6.2518 0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3162 6.1808 -0.1859 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3004 6.2853 0.9739 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0574 5.9601 0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3370 6.0976 -0.7783 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5003 5.0989 -1.6065 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9497 5.0090 -1.1128 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8564 4.9576 -2.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0830 3.7773 -1.5055 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6991 5.8007 -1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6670 6.3895 -0.2159 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.0069 5.4097 0.9467 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.2342 4.6702 0.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2937 4.1499 -0.6304 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.5588 5.3406 -1.5886 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.9072 6.6504 -1.0799 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.8591 7.4308 -0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2084 5.0202 -2.9379 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1025 3.4137 -0.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1842 1.9783 -0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.7796 1.3571 -2.1042 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.7501 -0.0699 -2.0902 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7663 -0.7361 -0.8261 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.3300 -2.0211 -1.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4984 0.0631 0.2734 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.8500 1.4425 0.4661 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.8559 1.3535 1.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8871 0.2552 -0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9661 1.8247 -3.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5267 1.1991 -4.9636 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2078 1.8996 -5.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7106 1.8864 -6.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1478 2.3072 -6.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0269 1.7399 -7.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4129 3.4608 -5.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1701 6.1776 2.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4219 5.0268 3.6771 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5924 6.2192 5.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8713 7.0455 5.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1047 6.2285 5.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1929 5.1795 5.9114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2136 6.8255 4.8062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3546 7.6229 1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2322 9.0946 0.8164 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3734 9.7772 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2042 10.7485 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9063 10.0620 -2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8429 8.8647 -2.4308 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7241 10.9559 -3.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7526 3.6360 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9555 4.6987 -2.0072 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9999 6.2542 -2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4796 7.3113 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7495 7.9647 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9944 8.3673 -2.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6419 8.1298 -0.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0081 -1.6332 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1665 -1.1822 2.2101 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8637 -2.5183 3.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2179 -3.8987 2.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1123 -4.9250 3.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6842 -4.7637 5.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5551 -6.1339 3.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4445 -7.8356 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6427 -9.3068 0.0093 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0941 -9.4483 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2654 -9.6750 -2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9592 -10.9710 -2.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5131 -12.0902 -2.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1873 -10.7951 -3.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9435 -7.7967 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4680 -8.8881 0.7137 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6824 -8.3878 1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0736 -7.4272 2.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0843 -7.0904 4.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2384 -7.4825 4.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5823 -6.2650 4.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8367 -4.2622 -2.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4144 -5.2138 0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7112 -5.5480 3.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0381 -4.7737 2.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6445 -6.1303 4.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8474 -6.4055 2.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3740 -6.7921 4.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0141 -4.4664 5.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5287 -5.2304 4.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4795 -5.1571 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1131 -4.2707 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6094 -2.3433 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1589 -2.6163 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8693 -4.0184 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2910 -5.9685 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6098 -5.8610 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8147 -5.9423 -2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4823 -6.0362 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3999 -6.2923 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -4.0998 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9149 -3.5702 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0053 -3.1204 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8860 -2.2592 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4121 -6.7629 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4852 -6.5908 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1939 -4.0604 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2972 -5.3729 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7101 -3.8931 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6520 -4.3398 -3.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8058 -3.5610 -3.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1210 -1.8556 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3900 -2.4278 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4203 0.6283 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0927 0.6486 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6641 -1.8892 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8909 -2.2722 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5755 0.2481 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0356 2.4657 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5194 4.2008 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1371 4.3130 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1013 3.8335 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9399 4.0975 2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4958 1.9642 3.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7380 4.8872 3.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2136 7.0730 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5578 5.5221 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1375 7.1220 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5572 5.3583 -2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0818 4.0601 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8186 5.8168 -2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0546 3.9155 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2800 7.3416 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2006 4.6745 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1661 3.4926 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6442 5.5097 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6137 7.2625 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3153 6.8370 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2711 5.8356 -3.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1330 1.6580 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8199 1.6790 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7149 -0.8645 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4737 -0.5017 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6093 2.1240 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5941 2.2721 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3551 0.4018 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9194 2.9138 -3.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9342 1.4668 -3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8647 1.3091 -4.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1833 2.9267 -4.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6421 0.8782 -6.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1261 2.5597 -7.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3607 3.6226 -6.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0399 6.8350 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2774 6.7768 2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5328 5.6462 5.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7228 6.8837 5.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8224 7.8033 5.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9817 7.5741 4.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9377 6.2156 5.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3572 7.8139 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3229 7.5456 2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0591 8.9721 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8059 10.3081 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4180 11.4831 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1485 11.2901 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5588 10.4189 -3.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8119 3.6521 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1544 2.6219 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1055 6.6113 -3.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9344 6.0481 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7306 8.1057 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6238 6.8933 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4122 8.5543 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1596 -0.8774 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3391 -2.5847 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4885 -2.2886 4.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8257 -2.4753 3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5356 -4.2002 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2473 -3.9104 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4212 -6.7139 4.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4982 -7.9314 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4493 -7.9008 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4876 -8.5567 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5417 -10.2913 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7887 -8.8479 -2.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2801 -9.7248 -2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5346 -11.7064 -3.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9651 -8.0505 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2810 -8.0730 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5745 -7.9646 1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0060 -9.3033 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2106 -7.8881 3.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7618 -6.4906 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2748 -6.2095 5.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9941 -4.5602 -3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1697 -4.8082 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5003 -5.7920 3.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 16 19 1 0 + 15 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 25 28 1 0 + 24 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 34 37 1 0 + 33 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 43 46 1 0 + 42 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 52 55 1 0 + 51 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 61 64 1 0 + 60 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 1 0 + 69 71 1 0 + 71 72 1 0 + 72 73 1 0 + 71 74 1 0 + 67 75 1 0 + 75 76 1 0 + 76 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 2 0 + 79 81 1 0 + 58 82 1 0 + 82 83 1 0 + 83 84 1 0 + 84 85 1 0 + 85 86 1 0 + 86 87 2 0 + 86 88 1 0 + 49 89 1 0 + 89 90 1 0 + 90 91 1 0 + 91 92 1 0 + 92 93 1 0 + 93 94 2 0 + 93 95 1 0 + 40 96 1 0 + 96 97 1 0 + 97 98 1 0 + 98 99 1 0 + 99100 1 0 +100101 2 0 +100102 1 0 + 31103 1 0 +103104 1 0 +104105 1 0 +105106 1 0 +106107 1 0 +107108 2 0 +107109 1 0 + 22110 1 0 +110111 1 0 +111112 1 0 +112113 1 0 +113114 1 0 +114115 2 0 +114116 1 0 + 13117 1 0 +117118 1 0 +118119 1 0 +119120 1 0 +120121 1 0 +121122 2 0 +121123 1 0 + 8124 1 0 + 7125 1 0 + 1126 1 0 +126127 2 0 +126128 1 0 + 10 5 1 0 + 70 6 1 0 + 17 12 1 0 + 26 21 1 0 + 35 30 1 0 + 44 39 1 0 + 53 48 1 0 + 62 57 1 0 + 72 66 1 0 + 1129 1 0 + 1130 1 0 + 2131 1 0 + 2132 1 0 + 4133 1 0 + 4134 1 0 + 5135 1 1 + 6136 1 1 + 7137 1 6 + 8138 1 6 + 9139 1 1 + 12140 1 6 + 13141 1 1 + 15142 1 6 + 16143 1 6 + 17144 1 1 + 18145 1 0 + 19146 1 0 + 21147 1 6 + 22148 1 1 + 24149 1 6 + 25150 1 6 + 26151 1 1 + 27152 1 0 + 28153 1 0 + 30154 1 6 + 31155 1 1 + 33156 1 6 + 34157 1 6 + 35158 1 1 + 36159 1 0 + 37160 1 0 + 39161 1 6 + 40162 1 1 + 42163 1 6 + 43164 1 6 + 44165 1 1 + 45166 1 0 + 46167 1 0 + 48168 1 6 + 49169 1 1 + 51170 1 6 + 52171 1 6 + 53172 1 1 + 54173 1 0 + 55174 1 0 + 57175 1 1 + 58176 1 1 + 60177 1 1 + 61178 1 6 + 62179 1 6 + 63180 1 0 + 64181 1 0 + 66182 1 1 + 67183 1 6 + 69184 1 1 + 71185 1 1 + 72186 1 1 + 73187 1 0 + 74188 1 0 + 75189 1 0 + 75190 1 0 + 77191 1 0 + 77192 1 0 + 78193 1 0 + 78194 1 0 + 81195 1 0 + 82196 1 0 + 82197 1 0 + 84198 1 0 + 84199 1 0 + 85200 1 0 + 85201 1 0 + 88202 1 0 + 89203 1 0 + 89204 1 0 + 91205 1 0 + 91206 1 0 + 92207 1 0 + 92208 1 0 + 95209 1 0 + 96210 1 0 + 96211 1 0 + 98212 1 0 + 98213 1 0 + 99214 1 0 + 99215 1 0 +102216 1 0 +103217 1 0 +103218 1 0 +105219 1 0 +105220 1 0 +106221 1 0 +106222 1 0 +109223 1 0 +110224 1 0 +110225 1 0 +112226 1 0 +112227 1 0 +113228 1 0 +113229 1 0 +116230 1 0 +117231 1 0 +117232 1 0 +119233 1 0 +119234 1 0 +120235 1 0 +120236 1 0 +123237 1 0 +124238 1 0 +125239 1 0 +128240 1 0 +M END diff --git a/structures_3d/WHRODDIHRRDWEW-VTHZAVIASA-N.xyz b/structures_3d/WHRODDIHRRDWEW-VTHZAVIASA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7276306c670a411e17cf8a76c28d3bda2eb147cf --- /dev/null +++ b/structures_3d/WHRODDIHRRDWEW-VTHZAVIASA-N.xyz @@ -0,0 +1,242 @@ +240 + +C -6.313058 -5.969003 3.697518 +C -5.491977 -4.846467 4.317234 +S -5.154653 -3.393703 3.255353 +C -4.130697 -4.149222 1.946489 +C -4.073369 -3.289599 0.659629 +C -5.429548 -2.987443 -0.027453 +C -5.992263 -4.273458 -0.678874 +C -4.956204 -4.957026 -1.584243 +C -3.574670 -5.069985 -0.895268 +O -3.155425 -3.850503 -0.298730 +O -2.652979 -5.474191 -1.925415 +C -1.248830 -5.474255 -1.640398 +C -0.816573 -6.289152 -0.400364 +O 0.503656 -5.948595 0.059216 +C 1.410857 -5.517064 -0.960126 +C 0.917962 -4.177357 -1.574764 +C -0.618302 -4.082813 -1.548809 +O -1.039526 -3.239779 -2.627006 +O 1.422399 -3.012682 -0.895737 +O 2.717181 -5.422522 -0.384000 +C 3.804478 -5.917514 -1.198257 +C 4.913202 -6.464473 -0.242799 +O 6.099488 -5.667320 -0.030135 +C 6.153676 -4.389073 -0.646623 +C 5.747950 -4.537869 -2.118392 +C 4.251150 -4.814185 -2.169959 +O 3.870812 -5.173437 -3.513285 +O 6.081103 -3.376632 -2.887603 +O 5.342265 -3.507385 0.113832 +C 5.637529 -2.099108 0.044851 +C 6.515909 -1.674406 1.254188 +O 6.113884 -0.423025 1.844559 +C 5.689978 0.568006 0.904452 +C 4.321108 0.104114 0.358880 +C 4.273957 -1.404135 0.116046 +O 3.588125 -1.610657 -1.129285 +O 3.243977 0.412860 1.272134 +O 5.716246 1.830255 1.587771 +C 4.838881 2.864627 1.139347 +C 5.540287 4.012511 0.359541 +O 4.782939 5.247038 0.460108 +C 3.362068 5.033140 0.544489 +C 3.028735 4.411113 1.925041 +C 4.193201 3.512170 2.374470 +O 3.719937 2.533382 3.307437 +O 2.787163 5.391867 2.947509 +O 2.680529 6.251762 0.258353 +C 1.316204 6.180792 -0.185915 +C 0.300374 6.285324 0.973931 +O -1.057450 5.960083 0.609240 +C -1.336969 6.097631 -0.778262 +C -0.500339 5.098908 -1.606513 +C 0.949718 5.008972 -1.112768 +O 1.856418 4.957560 -2.227715 +O -1.083038 3.777327 -1.505514 +O -2.699110 5.800668 -1.091845 +C -3.667016 6.389468 -0.215945 +C -4.006853 5.409722 0.946702 +O -5.234236 4.670209 0.700323 +C -5.293662 4.149879 -0.630388 +C -5.558830 5.340588 -1.588584 +C -4.907243 6.650418 -1.079933 +O -5.859081 7.430831 -0.342134 +O -5.208358 5.020205 -2.937875 +O -4.102471 3.413741 -0.915429 +C -4.184181 1.978273 -0.825584 +C -4.779626 1.357117 -2.104188 +O -4.750124 -0.069939 -2.090218 +C -4.766298 -0.736053 -0.826083 +O -5.329981 -2.021055 -1.080960 +C -5.498446 0.063055 0.273361 +C -4.850035 1.442525 0.466055 +O -3.855891 1.353531 1.497960 +O -6.887120 0.255162 -0.058467 +C -3.966137 1.824681 -3.332966 +S -4.526676 1.199068 -4.963604 +C -6.207831 1.899561 -5.013629 +C -6.710611 1.886442 -6.449564 +C -8.147799 2.307222 -6.532798 +O -9.026852 1.739899 -7.160511 +O -8.412938 3.460848 -5.893233 +C -4.170107 6.177591 2.272576 +S -4.421937 5.026843 3.677110 +C -4.592423 6.219238 5.053488 +C -5.871339 7.045457 5.032447 +C -7.104652 6.228519 5.295766 +O -7.192859 5.179490 5.911370 +O -8.213599 6.825522 4.806179 +C 0.354589 7.622869 1.747087 +S -0.232234 9.094618 0.816370 +C 1.373357 9.777236 0.265631 +C 1.204157 10.748519 -0.896223 +C 0.906338 10.062035 -2.204843 +O 0.842918 8.864746 -2.430754 +O 0.724109 10.955891 -3.197178 +C 5.752597 3.635977 -1.118731 +S 6.955528 4.698738 -2.007181 +C 5.999851 6.254193 -2.142826 +C 6.479592 7.311350 -1.156371 +C 7.749495 7.964724 -1.618712 +O 7.994435 8.367255 -2.744275 +O 8.641871 8.129838 -0.623223 +C 8.008054 -1.633229 0.861663 +S 9.166544 -1.182229 2.210099 +C 8.863677 -2.518306 3.423370 +C 9.217852 -3.898701 2.889704 +C 9.112322 -4.924997 3.983088 +O 8.684183 -4.763743 5.111929 +O 9.555077 -6.133931 3.581335 +C 5.444468 -7.835554 -0.733992 +S 4.642651 -9.306848 0.009319 +C 3.094097 -9.448314 -0.950967 +C 3.265365 -9.674966 -2.446192 +C 3.959204 -10.971012 -2.744486 +O 3.513106 -12.090231 -2.557515 +O 5.187301 -10.795081 -3.269828 +C -0.943480 -7.796722 -0.675462 +S -0.467981 -8.888057 0.713715 +C -1.682369 -8.387832 1.978466 +C -1.073618 -7.427195 2.990898 +C -2.084299 -7.090435 4.049748 +O -3.238415 -7.482527 4.114355 +O -1.582264 -6.265006 4.984920 +O -4.836676 -4.262248 -2.836089 +O -6.414398 -5.213811 0.315282 +C -7.711218 -5.548026 3.348352 +O -8.038117 -4.773672 2.459493 +O -8.644525 -6.130302 4.126374 +H -5.847361 -6.405478 2.809623 +H -6.374032 -6.792074 4.422803 +H -6.014070 -4.466425 5.201981 +H -4.528720 -5.230440 4.663606 +H -4.479516 -5.157116 1.728470 +H -3.113097 -4.270739 2.336595 +H -3.609430 -2.343348 0.954413 +H -6.158934 -2.616310 0.698519 +H -6.869289 -4.018379 -1.286186 +H -5.290983 -5.968531 -1.841888 +H -3.609757 -5.861030 -0.141119 +H -0.814750 -5.942277 -2.534427 +H -1.482284 -6.036236 0.427685 +H 1.399914 -6.292334 -1.735649 +H 1.299540 -4.099810 -2.598712 +H -0.914945 -3.570158 -0.629477 +H -2.005302 -3.120448 -2.521431 +H 0.885975 -2.259248 -1.230194 +H 3.412092 -6.762939 -1.772629 +H 4.485154 -6.590757 0.759303 +H 7.193899 -4.060369 -0.587906 +H 6.297170 -5.372936 -2.571965 +H 3.710070 -3.893147 -1.965384 +H 3.652031 -4.339848 -3.969944 +H 5.805836 -3.561008 -3.804875 +H 6.121015 -1.855632 -0.907852 +H 6.390047 -2.427791 2.040716 +H 6.420308 0.628311 0.089933 +H 4.092708 0.648648 -0.564652 +H 3.664134 -1.889176 0.891922 +H 2.890929 -2.272219 -0.915513 +H 3.575525 0.248127 2.174622 +H 4.035630 2.465700 0.519015 +H 6.519373 4.200809 0.820512 +H 3.137125 4.312997 -0.240915 +H 2.101315 3.833473 1.843291 +H 4.939920 4.097474 2.927454 +H 4.495762 1.964155 3.484000 +H 2.737960 4.887172 3.784257 +H 1.213551 7.073049 -0.805655 +H 0.557846 5.522135 1.713515 +H -1.137498 7.121963 -1.107390 +H -0.557192 5.358324 -2.671663 +H 1.081768 4.060098 -0.578448 +H 1.818626 5.816780 -2.688282 +H -2.054585 3.915468 -1.535109 +H -3.280002 7.341636 0.166693 +H -3.200599 4.674462 1.067695 +H -6.166144 3.492630 -0.709672 +H -6.644187 5.509651 -1.596672 +H -4.613700 7.262507 -1.942447 +H -6.315345 6.836952 0.286353 +H -5.271126 5.835608 -3.463465 +H -3.133042 1.658047 -0.783320 +H -5.819862 1.679015 -2.214649 +H -3.714861 -0.864543 -0.549113 +H -5.473743 -0.501695 1.212185 +H -5.609273 2.124004 0.857153 +H -3.594087 2.272132 1.715085 +H -7.355121 0.401817 0.781133 +H -3.919393 2.913778 -3.398511 +H -2.934232 1.466790 -3.229742 +H -6.864680 1.309103 -4.366434 +H -6.183254 2.926694 -4.634200 +H -6.642067 0.878155 -6.874532 +H -6.126141 2.559724 -7.085332 +H -9.360668 3.622628 -6.093215 +H -5.039942 6.834980 2.212322 +H -3.277357 6.776836 2.477491 +H -4.532793 5.646234 5.983860 +H -3.722840 6.883735 5.032607 +H -5.822381 7.803334 5.822583 +H -5.981725 7.574114 4.080948 +H -8.937742 6.215575 5.061648 +H 1.357199 7.813851 2.142530 +H -0.322867 7.545578 2.605431 +H 2.059071 8.972082 -0.009178 +H 1.805907 10.308063 1.119387 +H 0.417987 11.483063 -0.686244 +H 2.148530 11.290122 -1.032053 +H 0.558750 10.418857 -3.999745 +H 4.811860 3.652093 -1.677577 +H 6.154401 2.621859 -1.186703 +H 6.105477 6.611266 -3.172267 +H 4.934412 6.048066 -1.998435 +H 5.730597 8.105731 -1.067612 +H 6.623772 6.893327 -0.154653 +H 9.412232 8.554281 -1.055448 +H 8.159587 -0.877404 0.083615 +H 8.339126 -2.584671 0.440267 +H 9.488459 -2.288588 4.294616 +H 7.825687 -2.475340 3.770371 +H 8.535572 -4.200177 2.088601 +H 10.247279 -3.910416 2.515070 +H 9.421214 -6.713925 4.359744 +H 6.498188 -7.931394 -0.443189 +H 5.449267 -7.900782 -1.825947 +H 2.487607 -8.556666 -0.770472 +H 2.541706 -10.291288 -0.520417 +H 3.788698 -8.847911 -2.935062 +H 2.280103 -9.724823 -2.928408 +H 5.534643 -11.706386 -3.373461 +H -1.965125 -8.050532 -0.978450 +H -0.280985 -8.073009 -1.503599 +H -2.574532 -7.964638 1.503064 +H -2.005961 -9.303343 2.487910 +H -0.210559 -7.888087 3.484696 +H -0.761803 -6.490612 2.519618 +H -2.274800 -6.209454 5.681376 +H -3.994137 -4.560176 -3.229895 +H -7.169706 -4.808189 0.799282 +H -9.500326 -5.791962 3.788658 diff --git a/structures_3d/WHUUTDBJXJRKMK-VKHMYHEASA-N.pdb b/structures_3d/WHUUTDBJXJRKMK-VKHMYHEASA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7e38eefaeb6d5a5788f15ce4f49d97e697e6c98a --- /dev/null +++ b/structures_3d/WHUUTDBJXJRKMK-VKHMYHEASA-N.pdb @@ -0,0 +1,28 @@ +HETATM 1 C1 UNL 1 -0.110 -0.918 0.026 1.00 0.00 C +HETATM 2 C2 UNL 1 1.311 -0.941 -0.540 1.00 0.00 C +HETATM 3 C3 UNL 1 2.262 -0.079 0.249 1.00 0.00 C +HETATM 4 O1 UNL 1 2.136 0.293 1.405 1.00 0.00 O +HETATM 5 O2 UNL 1 3.373 0.222 -0.452 1.00 0.00 O +HETATM 6 C4 UNL 1 -0.937 0.300 -0.414 1.00 0.00 C +HETATM 7 C5 UNL 1 -2.313 0.298 0.271 1.00 0.00 C +HETATM 8 O3 UNL 1 -2.813 1.226 0.889 1.00 0.00 O +HETATM 9 O4 UNL 1 -3.001 -0.846 0.090 1.00 0.00 O +HETATM 10 N1 UNL 1 -0.236 1.568 -0.120 1.00 0.00 N +HETATM 11 H1 UNL 1 -0.092 -0.987 1.122 1.00 0.00 H +HETATM 12 H2 UNL 1 -0.621 -1.825 -0.323 1.00 0.00 H +HETATM 13 H3 UNL 1 1.702 -1.964 -0.496 1.00 0.00 H +HETATM 14 H4 UNL 1 1.306 -0.619 -1.587 1.00 0.00 H +HETATM 15 H5 UNL 1 3.891 0.785 0.161 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.116 0.264 -1.495 1.00 0.00 H +HETATM 17 H7 UNL 1 -3.849 -0.688 0.556 1.00 0.00 H +HETATM 18 H8 UNL 1 -0.910 2.333 -0.215 1.00 0.00 H +HETATM 19 H9 UNL 1 0.016 1.580 0.874 1.00 0.00 H +CONECT 1 2 6 11 12 +CONECT 2 3 13 14 +CONECT 3 4 4 5 +CONECT 5 15 +CONECT 6 7 10 16 +CONECT 7 8 8 9 +CONECT 9 17 +CONECT 10 18 19 +END diff --git a/structures_3d/WHUUTDBJXJRKMK-VKHMYHEASA-N.sdf b/structures_3d/WHUUTDBJXJRKMK-VKHMYHEASA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f0fc25814a3c449df682a7e42e2cd96f127e27f5 --- /dev/null +++ b/structures_3d/WHUUTDBJXJRKMK-VKHMYHEASA-N.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 19 18 0 0 0 0 0 0 0 0999 V2000 + -0.1101 -0.9185 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3113 -0.9408 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2617 -0.0792 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1357 0.2925 1.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3727 0.2221 -0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9373 0.2998 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3125 0.2981 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8133 1.2256 0.8893 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0006 -0.8462 0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2358 1.5676 -0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0915 -0.9871 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6214 -1.8251 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7022 -1.9637 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3062 -0.6192 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8910 0.7846 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1156 0.2642 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8488 -0.6878 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9095 2.3331 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0158 1.5799 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 1 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 2 14 1 0 + 5 15 1 0 + 6 16 1 0 + 9 17 1 0 + 10 18 1 0 + 10 19 1 0 +M END diff --git a/structures_3d/WHUUTDBJXJRKMK-VKHMYHEASA-N.xyz b/structures_3d/WHUUTDBJXJRKMK-VKHMYHEASA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9db073cf2d3c520d843a4af84966f9393cf643d2 --- /dev/null +++ b/structures_3d/WHUUTDBJXJRKMK-VKHMYHEASA-N.xyz @@ -0,0 +1,21 @@ +19 + +C -0.110109 -0.918478 0.026050 +C 1.311318 -0.940754 -0.539833 +C 2.261661 -0.079151 0.249349 +O 2.135658 0.292546 1.404906 +O 3.372695 0.222147 -0.451564 +C -0.937263 0.299776 -0.414099 +C -2.312504 0.298054 0.270570 +O -2.813332 1.225622 0.889318 +O -3.000586 -0.846236 0.090351 +N -0.235848 1.567631 -0.120243 +H -0.091527 -0.987108 1.121557 +H -0.621427 -1.825078 -0.323186 +H 1.702159 -1.963721 -0.496207 +H 1.306190 -0.619215 -1.587108 +H 3.891028 0.784605 0.160558 +H -1.115551 0.264157 -1.494980 +H -3.848831 -0.687849 0.556260 +H -0.909501 2.333140 -0.215407 +H 0.015768 1.579914 0.873709 diff --git a/structures_3d/WIHRQSBNRADGIL-UHFFFAOYSA-J.pdb b/structures_3d/WIHRQSBNRADGIL-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..43da9cccb9b4ee8f03f421aa70a47dcbc3be187c --- /dev/null +++ b/structures_3d/WIHRQSBNRADGIL-UHFFFAOYSA-J.pdb @@ -0,0 +1,198 @@ +HETATM 1 NA1 UNL 1 -7.378 7.673 -3.396 1.00 0.00 NA +HETATM 2 O1 UNL 1 -8.716 6.666 -2.231 1.00 0.00 O +HETATM 3 S1 UNL 1 -7.931 5.365 -1.503 1.00 0.00 S +HETATM 4 O2 UNL 1 -7.405 5.691 -0.152 1.00 0.00 O +HETATM 5 O3 UNL 1 -8.825 4.170 -1.416 1.00 0.00 O +HETATM 6 C1 UNL 1 -6.589 4.950 -2.561 1.00 0.00 C +HETATM 7 C2 UNL 1 -5.332 5.538 -2.400 1.00 0.00 C +HETATM 8 C3 UNL 1 -4.271 5.218 -3.227 1.00 0.00 C +HETATM 9 C4 UNL 1 -4.471 4.293 -4.233 1.00 0.00 C +HETATM 10 C5 UNL 1 -5.711 3.725 -4.377 1.00 0.00 C +HETATM 11 C6 UNL 1 -6.781 4.036 -3.557 1.00 0.00 C +HETATM 12 N1 UNL 1 -3.454 3.893 -5.136 1.00 0.00 N +HETATM 13 N2 UNL 1 -2.443 3.299 -4.700 1.00 0.00 N +HETATM 14 C7 UNL 1 -2.207 2.975 -3.335 1.00 0.00 C +HETATM 15 C8 UNL 1 -1.220 3.565 -2.572 1.00 0.00 C +HETATM 16 C9 UNL 1 -1.043 3.202 -1.243 1.00 0.00 C +HETATM 17 C10 UNL 1 0.045 3.881 -0.481 1.00 0.00 C +HETATM 18 C11 UNL 1 0.532 3.093 0.681 1.00 0.00 C +HETATM 19 C12 UNL 1 0.047 3.416 1.934 1.00 0.00 C +HETATM 20 C13 UNL 1 0.478 2.702 3.034 1.00 0.00 C +HETATM 21 N3 UNL 1 0.032 2.966 4.355 1.00 0.00 N +HETATM 22 N4 UNL 1 0.576 3.932 4.999 1.00 0.00 N +HETATM 23 C14 UNL 1 1.597 4.684 4.347 1.00 0.00 C +HETATM 24 C15 UNL 1 2.905 4.247 4.325 1.00 0.00 C +HETATM 25 C16 UNL 1 3.850 5.039 3.666 1.00 0.00 C +HETATM 26 C17 UNL 1 3.505 6.225 3.050 1.00 0.00 C +HETATM 27 C18 UNL 1 2.184 6.636 3.090 1.00 0.00 C +HETATM 28 C19 UNL 1 1.220 5.871 3.738 1.00 0.00 C +HETATM 29 S2 UNL 1 4.713 7.198 2.228 1.00 0.00 S +HETATM 30 O4 UNL 1 4.014 8.005 1.164 1.00 0.00 O +HETATM 31 O5 UNL 1 5.747 6.322 1.609 1.00 0.00 O +HETATM 32 O6 UNL 1 5.349 8.258 3.372 1.00 0.00 O +HETATM 33 NA2 UNL 1 5.169 7.396 5.216 1.00 0.00 NA +HETATM 34 C20 UNL 1 1.385 1.686 2.833 1.00 0.00 C +HETATM 35 C21 UNL 1 1.890 1.338 1.597 1.00 0.00 C +HETATM 36 C22 UNL 1 1.455 2.055 0.499 1.00 0.00 C +HETATM 37 O7 UNL 1 1.897 1.790 -0.786 1.00 0.00 O +HETATM 38 C23 UNL 1 2.854 0.250 1.509 1.00 0.00 C +HETATM 39 C24 UNL 1 2.635 -0.745 0.450 1.00 0.00 C +HETATM 40 C25 UNL 1 3.786 -1.352 -0.072 1.00 0.00 C +HETATM 41 C26 UNL 1 3.726 -2.299 -1.067 1.00 0.00 C +HETATM 42 C27 UNL 1 2.482 -2.638 -1.543 1.00 0.00 C +HETATM 43 C28 UNL 1 1.307 -2.053 -1.047 1.00 0.00 C +HETATM 44 C29 UNL 1 0.058 -2.512 -1.656 1.00 0.00 C +HETATM 45 C30 UNL 1 -1.180 -2.118 -0.964 1.00 0.00 C +HETATM 46 C31 UNL 1 -1.849 -0.948 -1.256 1.00 0.00 C +HETATM 47 C32 UNL 1 -3.014 -0.633 -0.587 1.00 0.00 C +HETATM 48 C33 UNL 1 -3.753 0.613 -0.882 1.00 0.00 C +HETATM 49 C34 UNL 1 -2.844 1.662 -1.458 1.00 0.00 C +HETATM 50 C35 UNL 1 -3.030 2.014 -2.779 1.00 0.00 C +HETATM 51 C36 UNL 1 -1.862 2.242 -0.680 1.00 0.00 C +HETATM 52 O8 UNL 1 -1.750 1.831 0.625 1.00 0.00 O +HETATM 53 C37 UNL 1 -3.510 -1.488 0.374 1.00 0.00 C +HETATM 54 C38 UNL 1 -2.837 -2.663 0.667 1.00 0.00 C +HETATM 55 N5 UNL 1 -3.297 -3.593 1.644 1.00 0.00 N +HETATM 56 N6 UNL 1 -3.609 -4.772 1.295 1.00 0.00 N +HETATM 57 C39 UNL 1 -4.078 -5.779 2.183 1.00 0.00 C +HETATM 58 C40 UNL 1 -4.404 -6.997 1.623 1.00 0.00 C +HETATM 59 C41 UNL 1 -4.868 -8.058 2.359 1.00 0.00 C +HETATM 60 C42 UNL 1 -5.005 -7.871 3.721 1.00 0.00 C +HETATM 61 C43 UNL 1 -4.678 -6.651 4.283 1.00 0.00 C +HETATM 62 C44 UNL 1 -4.214 -5.592 3.542 1.00 0.00 C +HETATM 63 S3 UNL 1 -5.597 -9.223 4.655 1.00 0.00 S +HETATM 64 O9 UNL 1 -5.275 -10.513 3.941 1.00 0.00 O +HETATM 65 O10 UNL 1 -5.019 -9.237 6.036 1.00 0.00 O +HETATM 66 O11 UNL 1 -7.292 -9.105 4.693 1.00 0.00 O +HETATM 67 NA3 UNL 1 -7.987 -8.366 2.921 1.00 0.00 NA +HETATM 68 C45 UNL 1 -1.675 -2.977 -0.000 1.00 0.00 C +HETATM 69 O12 UNL 1 -1.333 -0.102 -2.227 1.00 0.00 O +HETATM 70 C46 UNL 1 1.402 -1.106 -0.047 1.00 0.00 C +HETATM 71 O13 UNL 1 0.257 -0.514 0.462 1.00 0.00 O +HETATM 72 N7 UNL 1 4.863 -2.942 -1.621 1.00 0.00 N +HETATM 73 N8 UNL 1 5.953 -3.156 -1.006 1.00 0.00 N +HETATM 74 C47 UNL 1 7.049 -3.822 -1.668 1.00 0.00 C +HETATM 75 C48 UNL 1 7.273 -5.125 -1.271 1.00 0.00 C +HETATM 76 C49 UNL 1 8.305 -5.834 -1.859 1.00 0.00 C +HETATM 77 C50 UNL 1 9.083 -5.238 -2.818 1.00 0.00 C +HETATM 78 C51 UNL 1 8.831 -3.924 -3.194 1.00 0.00 C +HETATM 79 C52 UNL 1 7.809 -3.184 -2.629 1.00 0.00 C +HETATM 80 S4 UNL 1 10.373 -6.183 -3.526 1.00 0.00 S +HETATM 81 O14 UNL 1 10.950 -7.151 -2.531 1.00 0.00 O +HETATM 82 O15 UNL 1 11.475 -5.253 -3.941 1.00 0.00 O +HETATM 83 O16 UNL 1 9.858 -7.023 -4.884 1.00 0.00 O +HETATM 84 NA4 UNL 1 9.626 -5.806 -6.474 1.00 0.00 NA +HETATM 85 H1 UNL 1 -5.158 6.263 -1.618 1.00 0.00 H +HETATM 86 H2 UNL 1 -3.291 5.645 -3.138 1.00 0.00 H +HETATM 87 H3 UNL 1 -5.886 3.006 -5.150 1.00 0.00 H +HETATM 88 H4 UNL 1 -7.735 3.568 -3.706 1.00 0.00 H +HETATM 89 H5 UNL 1 -0.581 4.319 -3.024 1.00 0.00 H +HETATM 90 H6 UNL 1 -0.279 4.883 -0.119 1.00 0.00 H +HETATM 91 H7 UNL 1 0.905 4.142 -1.168 1.00 0.00 H +HETATM 92 H8 UNL 1 -0.670 4.225 2.062 1.00 0.00 H +HETATM 93 H9 UNL 1 3.196 3.325 4.799 1.00 0.00 H +HETATM 94 H10 UNL 1 4.890 4.755 3.611 1.00 0.00 H +HETATM 95 H11 UNL 1 1.918 7.553 2.613 1.00 0.00 H +HETATM 96 H12 UNL 1 0.169 6.181 3.779 1.00 0.00 H +HETATM 97 H13 UNL 1 1.725 1.122 3.708 1.00 0.00 H +HETATM 98 H14 UNL 1 2.798 2.223 -1.030 1.00 0.00 H +HETATM 99 H15 UNL 1 3.864 0.736 1.365 1.00 0.00 H +HETATM 100 H16 UNL 1 2.893 -0.302 2.469 1.00 0.00 H +HETATM 101 H17 UNL 1 4.762 -1.090 0.296 1.00 0.00 H +HETATM 102 H18 UNL 1 2.425 -3.397 -2.341 1.00 0.00 H +HETATM 103 H19 UNL 1 0.029 -2.124 -2.716 1.00 0.00 H +HETATM 104 H20 UNL 1 0.091 -3.632 -1.806 1.00 0.00 H +HETATM 105 H21 UNL 1 -4.140 0.983 0.085 1.00 0.00 H +HETATM 106 H22 UNL 1 -4.595 0.430 -1.546 1.00 0.00 H +HETATM 107 H23 UNL 1 -3.822 1.533 -3.371 1.00 0.00 H +HETATM 108 H24 UNL 1 -2.558 1.924 1.254 1.00 0.00 H +HETATM 109 H25 UNL 1 -4.418 -1.259 0.907 1.00 0.00 H +HETATM 110 H26 UNL 1 -4.298 -7.148 0.553 1.00 0.00 H +HETATM 111 H27 UNL 1 -5.108 -8.990 1.857 1.00 0.00 H +HETATM 112 H28 UNL 1 -4.804 -6.555 5.361 1.00 0.00 H +HETATM 113 H29 UNL 1 -3.955 -4.635 3.963 1.00 0.00 H +HETATM 114 H30 UNL 1 -1.148 -3.903 0.233 1.00 0.00 H +HETATM 115 H31 UNL 1 -0.356 -0.142 -2.450 1.00 0.00 H +HETATM 116 H32 UNL 1 0.115 -0.594 1.478 1.00 0.00 H +HETATM 117 H33 UNL 1 6.691 -5.638 -0.523 1.00 0.00 H +HETATM 118 H34 UNL 1 8.485 -6.854 -1.552 1.00 0.00 H +HETATM 119 H35 UNL 1 9.446 -3.456 -3.950 1.00 0.00 H +HETATM 120 H36 UNL 1 7.597 -2.157 -2.909 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 5 +CONECT 3 6 +CONECT 6 7 11 11 +CONECT 7 8 8 85 +CONECT 8 9 86 +CONECT 9 10 10 12 +CONECT 10 11 87 +CONECT 11 88 +CONECT 12 13 13 +CONECT 13 14 +CONECT 14 15 15 50 +CONECT 15 16 89 +CONECT 16 17 51 51 +CONECT 17 18 90 91 +CONECT 18 19 36 36 +CONECT 19 20 20 92 +CONECT 20 21 34 +CONECT 21 22 22 +CONECT 22 23 +CONECT 23 24 28 28 +CONECT 24 25 25 93 +CONECT 25 26 94 +CONECT 26 27 27 29 +CONECT 27 28 95 +CONECT 28 96 +CONECT 29 30 30 31 31 +CONECT 29 32 +CONECT 32 33 +CONECT 34 35 35 97 +CONECT 35 36 38 +CONECT 36 37 +CONECT 37 98 +CONECT 38 39 99 100 +CONECT 39 40 70 70 +CONECT 40 41 41 101 +CONECT 41 42 72 +CONECT 42 43 43 102 +CONECT 43 44 70 +CONECT 44 45 103 104 +CONECT 45 46 68 68 +CONECT 46 47 47 69 +CONECT 47 48 53 +CONECT 48 49 105 106 +CONECT 49 50 50 51 +CONECT 50 107 +CONECT 51 52 +CONECT 52 108 +CONECT 53 54 54 109 +CONECT 54 55 68 +CONECT 55 56 56 +CONECT 56 57 +CONECT 57 58 62 62 +CONECT 58 59 59 110 +CONECT 59 60 111 +CONECT 60 61 61 63 +CONECT 61 62 112 +CONECT 62 113 +CONECT 63 64 64 65 65 +CONECT 63 66 +CONECT 66 67 +CONECT 68 114 +CONECT 69 115 +CONECT 70 71 +CONECT 71 116 +CONECT 72 73 73 +CONECT 73 74 +CONECT 74 75 79 79 +CONECT 75 76 76 117 +CONECT 76 77 118 +CONECT 77 78 78 80 +CONECT 78 79 119 +CONECT 79 120 +CONECT 80 81 81 82 82 +CONECT 80 83 +CONECT 83 84 +END diff --git a/structures_3d/WIHRQSBNRADGIL-UHFFFAOYSA-J.sdf b/structures_3d/WIHRQSBNRADGIL-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b9420b1500db4208c75c1b89c106aa9252c3d942 --- /dev/null +++ b/structures_3d/WIHRQSBNRADGIL-UHFFFAOYSA-J.sdf @@ -0,0 +1,253 @@ + + RDKit 3D + +120128 0 0 0 0 0 0 0 0999 V2000 + -7.3785 7.6725 -3.3964 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -8.7161 6.6659 -2.2309 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9310 5.3654 -1.5027 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4054 5.6912 -0.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8250 4.1695 -1.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5891 4.9499 -2.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3321 5.5382 -2.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2712 5.2179 -3.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4705 4.2932 -4.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7113 3.7249 -4.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7811 4.0362 -3.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4539 3.8926 -5.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4431 3.2993 -4.7001 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2067 2.9748 -3.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2199 3.5647 -2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0429 3.2020 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0450 3.8807 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5321 3.0932 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0472 3.4158 1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4784 2.7018 3.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0318 2.9658 4.3553 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5756 3.9321 4.9985 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5969 4.6838 4.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9045 4.2469 4.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8499 5.0391 3.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5050 6.2247 3.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1836 6.6362 3.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2201 5.8711 3.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7127 7.1977 2.2279 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0145 8.0047 1.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7468 6.3225 1.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3489 8.2577 3.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1694 7.3964 5.2163 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 1.3854 1.6855 2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8897 1.3376 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4552 2.0548 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8968 1.7896 -0.7863 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8536 0.2503 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6349 -0.7448 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7855 -1.3519 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7262 -2.2988 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4823 -2.6382 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3073 -2.0533 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0577 -2.5117 -1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1799 -2.1180 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8493 -0.9482 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0140 -0.6329 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7528 0.6129 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8441 1.6623 -1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0302 2.0135 -2.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8620 2.2423 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7502 1.8310 0.6246 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5101 -1.4881 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8375 -2.6627 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2970 -3.5929 1.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6090 -4.7725 1.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0779 -5.7791 2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4043 -6.9972 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8684 -8.0582 2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0054 -7.8707 3.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6785 -6.6511 4.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2144 -5.5923 3.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5969 -9.2226 4.6551 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2747 -10.5134 3.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0187 -9.2373 6.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2917 -9.1048 4.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9870 -8.3662 2.9210 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -1.6747 -2.9775 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3327 -0.1016 -2.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4015 -1.1058 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2570 -0.5136 0.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8626 -2.9423 -1.6215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9526 -3.1561 -1.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0494 -3.8222 -1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2730 -5.1253 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3047 -5.8343 -1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0835 -5.2376 -2.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8312 -3.9242 -3.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8089 -3.1835 -2.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3732 -6.1834 -3.5259 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9497 -7.1505 -2.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4749 -5.2525 -3.9414 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8581 -7.0232 -4.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6264 -5.8060 -6.4742 Na 0 0 0 0 0 1 0 0 0 0 0 0 + -5.1578 6.2634 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2911 5.6453 -3.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8858 3.0064 -5.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7349 3.5677 -3.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5809 4.3186 -3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2795 4.8826 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9049 4.1418 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6703 4.2249 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1958 3.3254 4.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8904 4.7546 3.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9182 7.5530 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1693 6.1812 3.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7248 1.1223 3.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7983 2.2229 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8637 0.7356 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8929 -0.3025 2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7621 -1.0898 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4254 -3.3968 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0287 -2.1240 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0908 -3.6316 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1403 0.9834 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5954 0.4297 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8223 1.5326 -3.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5579 1.9236 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4185 -1.2588 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2978 -7.1483 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1080 -8.9905 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8043 -6.5547 5.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9548 -4.6349 3.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1484 -3.9030 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3558 -0.1418 -2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1154 -0.5944 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6912 -5.6381 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4846 -6.8541 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4463 -3.4562 -3.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5966 -2.1575 -2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 2 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 3 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 26 29 1 0 + 29 30 2 0 + 29 31 2 0 + 29 32 1 0 + 32 33 1 0 + 20 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 1 0 + 35 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 2 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 2 0 + 47 48 1 0 + 48 49 1 0 + 49 50 2 0 + 49 51 1 0 + 51 52 1 0 + 47 53 1 0 + 53 54 2 0 + 54 55 1 0 + 55 56 2 0 + 56 57 1 0 + 57 58 1 0 + 58 59 2 0 + 59 60 1 0 + 60 61 2 0 + 61 62 1 0 + 60 63 1 0 + 63 64 2 0 + 63 65 2 0 + 63 66 1 0 + 66 67 1 0 + 54 68 1 0 + 46 69 1 0 + 43 70 1 0 + 70 71 1 0 + 41 72 1 0 + 72 73 2 0 + 73 74 1 0 + 74 75 1 0 + 75 76 2 0 + 76 77 1 0 + 77 78 2 0 + 78 79 1 0 + 77 80 1 0 + 80 81 2 0 + 80 82 2 0 + 80 83 1 0 + 83 84 1 0 + 11 6 2 0 + 50 14 1 0 + 62 57 2 0 + 79 74 2 0 + 51 16 2 0 + 36 18 2 0 + 70 39 2 0 + 28 23 2 0 + 68 45 2 0 + 7 85 1 0 + 8 86 1 0 + 10 87 1 0 + 11 88 1 0 + 15 89 1 0 + 17 90 1 0 + 17 91 1 0 + 19 92 1 0 + 24 93 1 0 + 25 94 1 0 + 27 95 1 0 + 28 96 1 0 + 34 97 1 0 + 37 98 1 0 + 38 99 1 0 + 38100 1 0 + 40101 1 0 + 42102 1 0 + 44103 1 0 + 44104 1 0 + 48105 1 0 + 48106 1 0 + 50107 1 0 + 52108 1 0 + 53109 1 0 + 58110 1 0 + 59111 1 0 + 61112 1 0 + 62113 1 0 + 68114 1 0 + 69115 1 0 + 71116 1 0 + 75117 1 0 + 76118 1 0 + 78119 1 0 + 79120 1 0 +M END diff --git a/structures_3d/WIHRQSBNRADGIL-UHFFFAOYSA-J.xyz b/structures_3d/WIHRQSBNRADGIL-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2728a0b0dc424bcae69ce5aee8017e7ea0f88a10 --- /dev/null +++ b/structures_3d/WIHRQSBNRADGIL-UHFFFAOYSA-J.xyz @@ -0,0 +1,122 @@ +120 + +Na -7.378490 7.672517 -3.396359 +O -8.716116 6.665900 -2.230919 +S -7.931015 5.365436 -1.502730 +O -7.405373 5.691248 -0.151806 +O -8.824957 4.169537 -1.416396 +C -6.589085 4.949938 -2.561192 +C -5.332121 5.538186 -2.399852 +C -4.271192 5.217935 -3.226906 +C -4.470549 4.293165 -4.232650 +C -5.711302 3.724944 -4.377127 +C -6.781115 4.036246 -3.557162 +N -3.453941 3.892644 -5.136037 +N -2.443143 3.299286 -4.700105 +C -2.206750 2.974828 -3.334806 +C -1.219918 3.564750 -2.572032 +C -1.042910 3.201996 -1.243142 +C 0.045037 3.880675 -0.480881 +C 0.532082 3.093179 0.680661 +C 0.047206 3.415792 1.933595 +C 0.478419 2.701817 3.034205 +N 0.031839 2.965777 4.355311 +N 0.575650 3.932136 4.998537 +C 1.596868 4.683841 4.347352 +C 2.904507 4.246936 4.325040 +C 3.849911 5.039072 3.665535 +C 3.505043 6.224710 3.049826 +C 2.183600 6.636183 3.089867 +C 1.220149 5.871072 3.737523 +S 4.712700 7.197687 2.227859 +O 4.014456 8.004714 1.163854 +O 5.746844 6.322498 1.608941 +O 5.348866 8.257733 3.371599 +Na 5.169354 7.396416 5.216290 +C 1.385424 1.685518 2.832985 +C 1.889683 1.337608 1.597401 +C 1.455198 2.054778 0.498926 +O 1.896803 1.789625 -0.786255 +C 2.853560 0.250260 1.508662 +C 2.634899 -0.744803 0.449559 +C 3.785528 -1.351896 -0.072432 +C 3.726151 -2.298760 -1.067190 +C 2.482337 -2.638161 -1.543183 +C 1.307298 -2.053346 -1.046574 +C 0.057667 -2.511695 -1.655641 +C -1.179919 -2.118023 -0.964459 +C -1.849301 -0.948157 -1.255934 +C -3.013975 -0.632882 -0.587343 +C -3.752760 0.612904 -0.882249 +C -2.844083 1.662290 -1.457812 +C -3.030175 2.013518 -2.778566 +C -1.862035 2.242253 -0.679952 +O -1.750239 1.831032 0.624560 +C -3.510100 -1.488089 0.374301 +C -2.837459 -2.662745 0.667142 +N -3.297016 -3.592928 1.643932 +N -3.609030 -4.772484 1.295278 +C -4.077897 -5.779080 2.183435 +C -4.404344 -6.997155 1.622857 +C -4.868381 -8.058239 2.358631 +C -5.005355 -7.870736 3.721230 +C -4.678486 -6.651100 4.283226 +C -4.214436 -5.592314 3.541678 +S -5.596924 -9.222611 4.655118 +O -5.274671 -10.513447 3.941046 +O -5.018694 -9.237315 6.036486 +O -7.291741 -9.104763 4.693157 +Na -7.987006 -8.366185 2.921016 +C -1.674731 -2.977500 -0.000410 +O -1.332730 -0.101588 -2.226639 +C 1.401539 -1.105796 -0.047073 +O 0.257027 -0.513577 0.461764 +N 4.862606 -2.942348 -1.621457 +N 5.952556 -3.156116 -1.006160 +C 7.049393 -3.822172 -1.667569 +C 7.273017 -5.125266 -1.270788 +C 8.304659 -5.834309 -1.858519 +C 9.083471 -5.237604 -2.818140 +C 8.831159 -3.924227 -3.194102 +C 7.808900 -3.183515 -2.629260 +S 10.373224 -6.183405 -3.525911 +O 10.949664 -7.150510 -2.531097 +O 11.474918 -5.252547 -3.941441 +O 9.858119 -7.023221 -4.883730 +Na 9.626409 -5.806028 -6.474154 +H -5.157790 6.263405 -1.618006 +H -3.291086 5.645308 -3.138386 +H -5.885832 3.006388 -5.150405 +H -7.734865 3.567712 -3.705758 +H -0.580884 4.318552 -3.024025 +H -0.279494 4.882550 -0.118796 +H 0.904936 4.141824 -1.167550 +H -0.670307 4.224918 2.062309 +H 3.195758 3.325424 4.798693 +H 4.890411 4.754552 3.611006 +H 1.918183 7.553036 2.612528 +H 0.169304 6.181214 3.778746 +H 1.724799 1.122317 3.708003 +H 2.798337 2.222865 -1.029513 +H 3.863664 0.735564 1.364621 +H 2.892878 -0.302486 2.468779 +H 4.762119 -1.089764 0.296180 +H 2.425409 -3.396796 -2.340989 +H 0.028729 -2.124044 -2.716009 +H 0.090789 -3.631582 -1.806130 +H -4.140330 0.983368 0.085042 +H -4.595440 0.429735 -1.546189 +H -3.822281 1.532629 -3.371253 +H -2.557857 1.923633 1.254475 +H -4.418487 -1.258828 0.906604 +H -4.297762 -7.148329 0.553147 +H -5.108023 -8.990451 1.857190 +H -4.804253 -6.554728 5.360756 +H -3.954760 -4.634861 3.963327 +H -1.148440 -3.902977 0.233448 +H -0.355834 -0.141785 -2.449570 +H 0.115432 -0.594369 1.477567 +H 6.691207 -5.638146 -0.523315 +H 8.484595 -6.854138 -1.551798 +H 9.446303 -3.456166 -3.949838 +H 7.596599 -2.157492 -2.909135 diff --git a/structures_3d/WIIZWVCIJKGZOK-RKDXNWHRSA-N.pdb b/structures_3d/WIIZWVCIJKGZOK-RKDXNWHRSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8a495187957944e88c168eb2270c71931f506305 --- /dev/null +++ b/structures_3d/WIIZWVCIJKGZOK-RKDXNWHRSA-N.pdb @@ -0,0 +1,48 @@ +HETATM 1 C1 UNL 1 2.124 -0.020 -1.154 1.00 0.00 C +HETATM 2 C2 UNL 1 3.446 -0.239 -0.759 1.00 0.00 C +HETATM 3 C3 UNL 1 3.708 -1.005 0.383 1.00 0.00 C +HETATM 4 C4 UNL 1 2.657 -1.550 1.130 1.00 0.00 C +HETATM 5 C5 UNL 1 1.338 -1.324 0.727 1.00 0.00 C +HETATM 6 C6 UNL 1 1.057 -0.558 -0.417 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.374 -0.308 -0.854 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.189 0.626 0.090 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.855 2.109 -0.173 1.00 0.00 C +HETATM 10 O1 UNL 1 0.477 2.433 0.209 1.00 0.00 O +HETATM 11 N1 UNL 1 -2.625 0.357 -0.072 1.00 0.00 N +HETATM 12 C10 UNL 1 -3.562 0.804 0.844 1.00 0.00 C +HETATM 13 O2 UNL 1 -3.267 1.589 1.745 1.00 0.00 O +HETATM 14 C11 UNL 1 -4.988 0.286 0.656 1.00 0.00 C +HETATM 15 CL1 UNL 1 -5.654 0.942 -0.853 1.00 0.00 CL +HETATM 16 CL2 UNL 1 -4.977 -1.491 0.618 1.00 0.00 CL +HETATM 17 O3 UNL 1 -1.049 -1.582 -0.933 1.00 0.00 O +HETATM 18 N2 UNL 1 5.096 -1.237 0.802 1.00 0.00 N1+ +HETATM 19 O4 UNL 1 5.283 -1.882 1.843 1.00 0.00 O +HETATM 20 O5 UNL 1 5.999 -0.778 0.088 1.00 0.00 O1- +HETATM 21 H1 UNL 1 1.932 0.593 -2.034 1.00 0.00 H +HETATM 22 H2 UNL 1 4.253 0.198 -1.345 1.00 0.00 H +HETATM 23 H3 UNL 1 2.845 -2.147 2.020 1.00 0.00 H +HETATM 24 H4 UNL 1 0.525 -1.753 1.313 1.00 0.00 H +HETATM 25 H5 UNL 1 -0.394 0.090 -1.875 1.00 0.00 H +HETATM 26 H6 UNL 1 -0.948 0.387 1.133 1.00 0.00 H +HETATM 27 H7 UNL 1 -0.969 2.344 -1.237 1.00 0.00 H +HETATM 28 H8 UNL 1 -1.526 2.783 0.369 1.00 0.00 H +HETATM 29 H9 UNL 1 0.493 2.469 1.183 1.00 0.00 H +HETATM 30 H10 UNL 1 -2.835 -0.524 -0.541 1.00 0.00 H +HETATM 31 H11 UNL 1 -5.614 0.611 1.491 1.00 0.00 H +HETATM 32 H12 UNL 1 -0.407 -2.220 -1.294 1.00 0.00 H +CONECT 1 2 2 6 21 +CONECT 2 3 22 +CONECT 3 4 4 18 +CONECT 4 5 23 +CONECT 5 6 6 24 +CONECT 6 7 +CONECT 7 8 17 25 +CONECT 8 9 11 26 +CONECT 9 10 27 28 +CONECT 10 29 +CONECT 11 12 30 +CONECT 12 13 13 14 +CONECT 14 15 16 31 +CONECT 17 32 +CONECT 18 19 19 20 +END diff --git a/structures_3d/WIIZWVCIJKGZOK-RKDXNWHRSA-N.sdf b/structures_3d/WIIZWVCIJKGZOK-RKDXNWHRSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..20ae516856cfcaab650a7e0bbf0f46543f19fbab --- /dev/null +++ b/structures_3d/WIIZWVCIJKGZOK-RKDXNWHRSA-N.sdf @@ -0,0 +1,70 @@ + + RDKit 3D + + 32 32 0 0 0 0 0 0 0 0999 V2000 + 2.1236 -0.0200 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4463 -0.2391 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7082 -1.0047 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6570 -1.5502 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3382 -1.3245 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0566 -0.5580 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3738 -0.3083 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1891 0.6263 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8551 2.1092 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4769 2.4329 0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6255 0.3572 -0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5620 0.8037 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2669 1.5888 1.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9883 0.2857 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6544 0.9417 -0.8531 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9767 -1.4914 0.6185 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0489 -1.5824 -0.9329 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0959 -1.2371 0.8017 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2831 -1.8823 1.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9989 -0.7781 0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9320 0.5929 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2526 0.1983 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8453 -2.1472 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5251 -1.7530 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3942 0.0902 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9477 0.3867 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9688 2.3438 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5259 2.7827 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4928 2.4694 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8346 -0.5245 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6141 0.6113 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4065 -2.2202 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 14 16 1 0 + 7 17 1 0 + 3 18 1 0 + 18 19 2 0 + 18 20 1 0 + 6 1 1 0 + 1 21 1 0 + 2 22 1 0 + 4 23 1 0 + 5 24 1 0 + 7 25 1 0 + 8 26 1 0 + 9 27 1 0 + 9 28 1 0 + 10 29 1 0 + 11 30 1 0 + 14 31 1 0 + 17 32 1 0 +M CHG 2 18 1 20 -1 +M END diff --git a/structures_3d/WIIZWVCIJKGZOK-RKDXNWHRSA-N.xyz b/structures_3d/WIIZWVCIJKGZOK-RKDXNWHRSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5dd46a4bbe02aecceaeb1d09e4cf8007c13b30ee --- /dev/null +++ b/structures_3d/WIIZWVCIJKGZOK-RKDXNWHRSA-N.xyz @@ -0,0 +1,34 @@ +32 + +C 2.123565 -0.019979 -1.153948 +C 3.446254 -0.239102 -0.759173 +C 3.708167 -1.004666 0.382996 +C 2.657045 -1.550177 1.129585 +C 1.338241 -1.324490 0.727421 +C 1.056566 -0.557959 -0.417048 +C -0.373802 -0.308344 -0.853687 +C -1.189074 0.626283 0.089660 +C -0.855070 2.109236 -0.172742 +O 0.476900 2.432897 0.208857 +N -2.625477 0.357217 -0.071925 +C -3.561996 0.803707 0.843533 +O -3.266879 1.588825 1.745434 +C -4.988258 0.285709 0.655875 +Cl -5.654359 0.941674 -0.853069 +Cl -4.976749 -1.491446 0.618494 +O -1.048921 -1.582426 -0.932919 +N 5.095892 -1.237088 0.801728 +O 5.283106 -1.882274 1.843343 +O 5.998929 -0.778102 0.087768 +H 1.931958 0.592915 -2.033868 +H 4.252555 0.198315 -1.344812 +H 2.845327 -2.147188 2.019790 +H 0.525085 -1.752956 1.312984 +H -0.394164 0.090166 -1.875342 +H -0.947743 0.386689 1.133319 +H -0.968831 2.343797 -1.236917 +H -1.525886 2.782716 0.369262 +H 0.492815 2.469420 1.182601 +H -2.834574 -0.524472 -0.541341 +H -5.614104 0.611339 1.491274 +H -0.406519 -2.220237 -1.293691 diff --git a/structures_3d/WINOYNXPYWZOTE-UHFFFAOYSA-N.pdb b/structures_3d/WINOYNXPYWZOTE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cfc1c7bec4aab2231510a3cec01f92254a1d4fbd --- /dev/null +++ b/structures_3d/WINOYNXPYWZOTE-UHFFFAOYSA-N.pdb @@ -0,0 +1,76 @@ +HETATM 1 B1 UNL 1 3.284 -1.202 1.445 1.00 0.00 B +HETATM 2 C1 UNL 1 3.563 0.018 0.479 1.00 0.00 C +HETATM 3 C2 UNL 1 4.467 0.947 0.945 1.00 0.00 C +HETATM 4 C3 UNL 1 4.841 2.029 0.170 1.00 0.00 C +HETATM 5 C4 UNL 1 4.272 2.136 -1.085 1.00 0.00 C +HETATM 6 C5 UNL 1 3.369 1.201 -1.540 1.00 0.00 C +HETATM 7 C6 UNL 1 2.982 0.103 -0.764 1.00 0.00 C +HETATM 8 C7 UNL 1 1.970 -0.783 -1.311 1.00 0.00 C +HETATM 9 N1 UNL 1 0.609 -0.509 -1.041 1.00 0.00 N +HETATM 10 C8 UNL 1 0.158 0.743 -1.633 1.00 0.00 C +HETATM 11 C9 UNL 1 0.091 -0.730 0.252 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.374 -0.461 0.240 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.262 -1.372 -0.317 1.00 0.00 C +HETATM 14 C12 UNL 1 -1.791 -2.540 -0.907 1.00 0.00 C +HETATM 15 C13 UNL 1 -2.674 -3.441 -1.467 1.00 0.00 C +HETATM 16 C14 UNL 1 -4.038 -3.239 -1.475 1.00 0.00 C +HETATM 17 C15 UNL 1 -4.509 -2.063 -0.882 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.635 -1.156 -0.318 1.00 0.00 C +HETATM 19 C17 UNL 1 -4.152 -0.011 0.243 1.00 0.00 C +HETATM 20 C18 UNL 1 -3.302 0.909 0.801 1.00 0.00 C +HETATM 21 C19 UNL 1 -3.836 2.067 1.362 1.00 0.00 C +HETATM 22 C20 UNL 1 -3.018 3.022 1.927 1.00 0.00 C +HETATM 23 C21 UNL 1 -1.670 2.803 1.924 1.00 0.00 C +HETATM 24 C22 UNL 1 -1.136 1.645 1.364 1.00 0.00 C +HETATM 25 C23 UNL 1 -1.925 0.678 0.795 1.00 0.00 C +HETATM 26 O1 UNL 1 2.595 -1.021 2.731 1.00 0.00 O +HETATM 27 O2 UNL 1 4.352 -2.239 1.428 1.00 0.00 O +HETATM 28 H1 UNL 1 4.913 0.851 1.945 1.00 0.00 H +HETATM 29 H2 UNL 1 5.548 2.766 0.519 1.00 0.00 H +HETATM 30 H3 UNL 1 4.518 2.965 -1.754 1.00 0.00 H +HETATM 31 H4 UNL 1 2.945 1.323 -2.530 1.00 0.00 H +HETATM 32 H5 UNL 1 2.147 -1.860 -0.987 1.00 0.00 H +HETATM 33 H6 UNL 1 2.123 -0.843 -2.432 1.00 0.00 H +HETATM 34 H7 UNL 1 0.512 0.762 -2.697 1.00 0.00 H +HETATM 35 H8 UNL 1 -0.933 0.718 -1.683 1.00 0.00 H +HETATM 36 H9 UNL 1 0.485 1.592 -1.039 1.00 0.00 H +HETATM 37 H10 UNL 1 0.200 -1.806 0.516 1.00 0.00 H +HETATM 38 H11 UNL 1 0.601 -0.209 1.070 1.00 0.00 H +HETATM 39 H12 UNL 1 -0.742 -2.790 -0.955 1.00 0.00 H +HETATM 40 H13 UNL 1 -2.284 -4.346 -1.922 1.00 0.00 H +HETATM 41 H14 UNL 1 -4.732 -3.942 -1.912 1.00 0.00 H +HETATM 42 H15 UNL 1 -5.566 -1.837 -0.852 1.00 0.00 H +HETATM 43 H16 UNL 1 -5.202 0.167 0.251 1.00 0.00 H +HETATM 44 H17 UNL 1 -4.912 2.239 1.363 1.00 0.00 H +HETATM 45 H18 UNL 1 -3.429 3.934 2.368 1.00 0.00 H +HETATM 46 H19 UNL 1 -1.010 3.553 2.367 1.00 0.00 H +HETATM 47 H20 UNL 1 -0.060 1.570 1.409 1.00 0.00 H +HETATM 48 H21 UNL 1 2.827 -0.105 3.033 1.00 0.00 H +HETATM 49 H22 UNL 1 4.819 -2.238 0.558 1.00 0.00 H +CONECT 1 2 26 27 +CONECT 2 3 3 7 +CONECT 3 4 28 +CONECT 4 5 5 29 +CONECT 5 6 30 +CONECT 6 7 7 31 +CONECT 7 8 +CONECT 8 9 32 33 +CONECT 9 10 11 +CONECT 10 34 35 36 +CONECT 11 12 37 38 +CONECT 12 13 25 25 +CONECT 13 14 14 18 +CONECT 14 15 39 +CONECT 15 16 16 40 +CONECT 16 17 41 +CONECT 17 18 18 42 +CONECT 18 19 +CONECT 19 20 20 43 +CONECT 20 21 25 +CONECT 21 22 22 44 +CONECT 22 23 45 +CONECT 23 24 24 46 +CONECT 24 25 47 +CONECT 26 48 +CONECT 27 49 +END diff --git a/structures_3d/WINOYNXPYWZOTE-UHFFFAOYSA-N.sdf b/structures_3d/WINOYNXPYWZOTE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..98a968b0fb12c12f762f0c92b20413b47bf557f6 --- /dev/null +++ b/structures_3d/WINOYNXPYWZOTE-UHFFFAOYSA-N.sdf @@ -0,0 +1,106 @@ + + RDKit 3D + + 49 52 0 0 0 0 0 0 0 0999 V2000 + 3.2842 -1.2018 1.4451 B 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5635 0.0184 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4669 0.9469 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8409 2.0291 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2721 2.1360 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3690 1.2014 -1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9817 0.1032 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9703 -0.7835 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6086 -0.5087 -1.0405 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1580 0.7435 -1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0907 -0.7296 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3742 -0.4613 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2623 -1.3717 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7913 -2.5403 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6743 -3.4408 -1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0382 -3.2393 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5087 -2.0627 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6347 -1.1559 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1525 -0.0113 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3023 0.9093 0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8360 2.0673 1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0177 3.0218 1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6700 2.8028 1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1361 1.6446 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9247 0.6780 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5951 -1.0210 2.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3517 -2.2391 1.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9130 0.8506 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5478 2.7658 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5184 2.9652 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9449 1.3228 -2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1467 -1.8601 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1232 -0.8430 -2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5121 0.7619 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9326 0.7184 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4848 1.5919 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1999 -1.8060 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6012 -0.2085 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7415 -2.7903 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2837 -4.3460 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7318 -3.9419 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5661 -1.8368 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2022 0.1672 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9117 2.2394 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4288 3.9343 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0098 3.5526 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0596 1.5697 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8270 -0.1050 3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8192 -2.2377 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 1 26 1 0 + 1 27 1 0 + 7 2 1 0 + 25 12 2 0 + 18 13 1 0 + 25 20 1 0 + 3 28 1 0 + 4 29 1 0 + 5 30 1 0 + 6 31 1 0 + 8 32 1 0 + 8 33 1 0 + 10 34 1 0 + 10 35 1 0 + 10 36 1 0 + 11 37 1 0 + 11 38 1 0 + 14 39 1 0 + 15 40 1 0 + 16 41 1 0 + 17 42 1 0 + 19 43 1 0 + 21 44 1 0 + 22 45 1 0 + 23 46 1 0 + 24 47 1 0 + 26 48 1 0 + 27 49 1 0 +M END diff --git a/structures_3d/WINOYNXPYWZOTE-UHFFFAOYSA-N.xyz b/structures_3d/WINOYNXPYWZOTE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6e0883217d4efc894f2c6cd4d9f8a5bda588e1f8 --- /dev/null +++ b/structures_3d/WINOYNXPYWZOTE-UHFFFAOYSA-N.xyz @@ -0,0 +1,51 @@ +49 + +B 3.284233 -1.201795 1.445078 +C 3.563477 0.018422 0.478637 +C 4.466898 0.946935 0.945456 +C 4.840931 2.029124 0.169997 +C 4.272142 2.136045 -1.084843 +C 3.368977 1.201361 -1.540349 +C 2.981715 0.103164 -0.763970 +C 1.970303 -0.783498 -1.310872 +N 0.608631 -0.508705 -1.040508 +C 0.158021 0.743455 -1.633086 +C 0.090746 -0.729636 0.252442 +C -1.374236 -0.461313 0.239588 +C -2.262297 -1.371695 -0.317475 +C -1.791323 -2.540313 -0.906783 +C -2.674306 -3.440808 -1.467269 +C -4.038228 -3.239348 -1.475478 +C -4.508696 -2.062726 -0.881801 +C -3.634674 -1.155862 -0.318369 +C -4.152491 -0.011284 0.243362 +C -3.302294 0.909264 0.801248 +C -3.836020 2.067279 1.361609 +C -3.017688 3.021822 1.927240 +C -1.669952 2.802830 1.923912 +C -1.136127 1.644647 1.363717 +C -1.924741 0.677990 0.794584 +O 2.595121 -1.020990 2.731241 +O 4.351691 -2.239084 1.428177 +H 4.912963 0.850585 1.944818 +H 5.547764 2.765846 0.518519 +H 4.518405 2.965218 -1.754145 +H 2.944857 1.322845 -2.529925 +H 2.146660 -1.860062 -0.986581 +H 2.123168 -0.843015 -2.431630 +H 0.512094 0.761918 -2.697203 +H -0.932553 0.718382 -1.683231 +H 0.484762 1.591943 -1.039344 +H 0.199909 -1.805988 0.515645 +H 0.601179 -0.208500 1.070168 +H -0.741502 -2.790270 -0.954560 +H -2.283725 -4.345996 -1.921873 +H -4.731835 -3.941859 -1.912283 +H -5.566127 -1.836848 -0.852299 +H -5.202183 0.167222 0.250802 +H -4.911663 2.239432 1.363180 +H -3.428754 3.934301 2.367533 +H -1.009796 3.552558 2.367132 +H -0.059580 1.569681 1.409150 +H 2.826972 -0.105006 3.032635 +H 4.819172 -2.237666 0.558007 diff --git a/structures_3d/WJJMNDUMQPNECX-UHFFFAOYSA-N.pdb b/structures_3d/WJJMNDUMQPNECX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8465930e69d963786b025b4befcc64aab7350031 --- /dev/null +++ b/structures_3d/WJJMNDUMQPNECX-UHFFFAOYSA-N.pdb @@ -0,0 +1,28 @@ +HETATM 1 C1 UNL 1 -0.371 -2.058 0.012 1.00 0.00 C +HETATM 2 C2 UNL 1 0.935 -1.577 0.029 1.00 0.00 C +HETATM 3 C3 UNL 1 1.137 -0.199 0.020 1.00 0.00 C +HETATM 4 N1 UNL 1 0.127 0.705 -0.004 1.00 0.00 N +HETATM 5 C4 UNL 1 -1.136 0.210 -0.020 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.427 -1.152 -0.012 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.271 1.179 -0.046 1.00 0.00 C +HETATM 8 O1 UNL 1 -3.454 0.882 -0.062 1.00 0.00 O +HETATM 9 O2 UNL 1 -1.877 2.467 -0.051 1.00 0.00 O +HETATM 10 C7 UNL 1 2.540 0.313 0.037 1.00 0.00 C +HETATM 11 O3 UNL 1 3.545 -0.378 0.059 1.00 0.00 O +HETATM 12 O4 UNL 1 2.620 1.657 0.027 1.00 0.00 O +HETATM 13 H1 UNL 1 -0.563 -3.128 0.019 1.00 0.00 H +HETATM 14 H2 UNL 1 1.777 -2.263 0.048 1.00 0.00 H +HETATM 15 H3 UNL 1 -2.455 -1.501 -0.025 1.00 0.00 H +HETATM 16 H4 UNL 1 -2.705 2.987 -0.069 1.00 0.00 H +HETATM 17 H5 UNL 1 3.577 1.855 0.040 1.00 0.00 H +CONECT 1 2 6 6 13 +CONECT 2 3 3 14 +CONECT 3 4 10 +CONECT 4 5 5 +CONECT 5 6 7 +CONECT 6 15 +CONECT 7 8 8 9 +CONECT 9 16 +CONECT 10 11 11 12 +CONECT 12 17 +END diff --git a/structures_3d/WJJMNDUMQPNECX-UHFFFAOYSA-N.sdf b/structures_3d/WJJMNDUMQPNECX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b4de3a43cee56b688a7839c8a0233f1b8bad6b4f --- /dev/null +++ b/structures_3d/WJJMNDUMQPNECX-UHFFFAOYSA-N.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.3707 -2.0577 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9350 -1.5769 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1375 -0.1993 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1271 0.7052 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1356 0.2100 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4267 -1.1517 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2712 1.1792 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4539 0.8819 -0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8772 2.4668 -0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5400 0.3129 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5446 -0.3783 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6202 1.6570 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5635 -3.1275 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7773 -2.2628 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4553 -1.5006 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7050 2.9866 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5774 1.8554 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 7 9 1 0 + 3 10 1 0 + 10 11 2 0 + 10 12 1 0 + 6 1 2 0 + 1 13 1 0 + 2 14 1 0 + 6 15 1 0 + 9 16 1 0 + 12 17 1 0 +M END diff --git a/structures_3d/WJJMNDUMQPNECX-UHFFFAOYSA-N.xyz b/structures_3d/WJJMNDUMQPNECX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..451ef3d43c99bc547fbb03005977486c47ab9151 --- /dev/null +++ b/structures_3d/WJJMNDUMQPNECX-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C -0.370737 -2.057727 0.012226 +C 0.935044 -1.576932 0.028542 +C 1.137493 -0.199341 0.019639 +N 0.127052 0.705192 -0.004191 +C -1.135581 0.209961 -0.019700 +C -1.426651 -1.151671 -0.012329 +C -2.271202 1.179213 -0.046057 +O -3.453930 0.881866 -0.061985 +O -1.877248 2.466811 -0.051246 +C 2.540027 0.312877 0.037217 +O 3.544646 -0.378337 0.059110 +O 2.620228 1.656972 0.026662 +H -0.563482 -3.127524 0.018583 +H 1.777255 -2.262760 0.047807 +H -2.455297 -1.500622 -0.025438 +H -2.705014 2.986636 -0.068826 +H 3.577398 1.855386 0.039986 diff --git a/structures_3d/WJYGHHSTKZPGHS-UHFFFAOYSA-N.pdb b/structures_3d/WJYGHHSTKZPGHS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e07cef67e66c61565110fe023737b0ab00eae2c2 --- /dev/null +++ b/structures_3d/WJYGHHSTKZPGHS-UHFFFAOYSA-N.pdb @@ -0,0 +1,56 @@ +HETATM 1 F1 UNL 1 -5.921 1.598 -0.368 1.00 0.00 F +HETATM 2 C1 UNL 1 -4.660 1.213 -0.142 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.614 1.915 -0.729 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.297 1.514 -0.497 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.022 0.402 0.320 1.00 0.00 C +HETATM 6 C5 UNL 1 -3.097 -0.283 0.914 1.00 0.00 C +HETATM 7 C6 UNL 1 -4.413 0.121 0.679 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.597 -0.039 0.566 1.00 0.00 C +HETATM 9 N1 UNL 1 0.005 -1.039 -0.444 1.00 0.00 N1+ +HETATM 10 C8 UNL 1 1.391 -1.513 0.057 1.00 0.00 C +HETATM 11 C9 UNL 1 2.446 -0.450 0.259 1.00 0.00 C +HETATM 12 C10 UNL 1 2.620 0.156 1.517 1.00 0.00 C +HETATM 13 C11 UNL 1 3.589 1.145 1.699 1.00 0.00 C +HETATM 14 C12 UNL 1 4.392 1.526 0.633 1.00 0.00 C +HETATM 15 C13 UNL 1 4.250 0.930 -0.614 1.00 0.00 C +HETATM 16 C14 UNL 1 3.283 -0.059 -0.801 1.00 0.00 C +HETATM 17 F2 UNL 1 5.318 2.475 0.810 1.00 0.00 F +HETATM 18 C15 UNL 1 -0.878 -2.279 -0.564 1.00 0.00 C +HETATM 19 C16 UNL 1 0.128 -0.404 -1.821 1.00 0.00 C +HETATM 20 H1 UNL 1 -3.836 2.775 -1.355 1.00 0.00 H +HETATM 21 H2 UNL 1 -1.494 2.092 -0.950 1.00 0.00 H +HETATM 22 H3 UNL 1 -2.928 -1.131 1.576 1.00 0.00 H +HETATM 23 H4 UNL 1 -5.250 -0.400 1.136 1.00 0.00 H +HETATM 24 H5 UNL 1 -0.526 -0.508 1.555 1.00 0.00 H +HETATM 25 H6 UNL 1 0.050 0.845 0.576 1.00 0.00 H +HETATM 26 H7 UNL 1 1.754 -2.257 -0.665 1.00 0.00 H +HETATM 27 H8 UNL 1 1.219 -2.048 1.000 1.00 0.00 H +HETATM 28 H9 UNL 1 2.016 -0.139 2.373 1.00 0.00 H +HETATM 29 H10 UNL 1 3.732 1.617 2.668 1.00 0.00 H +HETATM 30 H11 UNL 1 4.903 1.237 -1.427 1.00 0.00 H +HETATM 31 H12 UNL 1 3.206 -0.525 -1.782 1.00 0.00 H +HETATM 32 H13 UNL 1 -0.371 -3.002 -1.212 1.00 0.00 H +HETATM 33 H14 UNL 1 -1.022 -2.701 0.435 1.00 0.00 H +HETATM 34 H15 UNL 1 -1.835 -2.000 -1.012 1.00 0.00 H +HETATM 35 H16 UNL 1 -0.873 -0.259 -2.237 1.00 0.00 H +HETATM 36 H17 UNL 1 0.638 0.558 -1.727 1.00 0.00 H +HETATM 37 H18 UNL 1 0.695 -1.082 -2.466 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 7 7 +CONECT 3 4 4 20 +CONECT 4 5 21 +CONECT 5 6 6 8 +CONECT 6 7 22 +CONECT 7 23 +CONECT 8 9 24 25 +CONECT 9 10 18 19 +CONECT 10 11 26 27 +CONECT 11 12 16 16 +CONECT 12 13 13 28 +CONECT 13 14 29 +CONECT 14 15 15 17 +CONECT 15 16 30 +CONECT 16 31 +CONECT 18 32 33 34 +CONECT 19 35 36 37 +END diff --git a/structures_3d/WJYGHHSTKZPGHS-UHFFFAOYSA-N.sdf b/structures_3d/WJYGHHSTKZPGHS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..64896733022e9a80197ab596b06d85a4033e3b02 --- /dev/null +++ b/structures_3d/WJYGHHSTKZPGHS-UHFFFAOYSA-N.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 37 38 0 0 0 0 0 0 0 0999 V2000 + -5.9214 1.5980 -0.3678 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6598 1.2135 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6145 1.9148 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2971 1.5141 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0224 0.4023 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0971 -0.2832 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4128 0.1213 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5974 -0.0394 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0049 -1.0389 -0.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3913 -1.5130 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4461 -0.4504 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6200 0.1557 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5887 1.1448 1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3921 1.5257 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2503 0.9305 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2828 -0.0590 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3185 2.4747 0.8099 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8779 -2.2795 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1281 -0.4039 -1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8360 2.7747 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4935 2.0916 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9279 -1.1309 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2496 -0.4002 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5260 -0.5082 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0496 0.8454 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7544 -2.2565 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2189 -2.0481 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0164 -0.1388 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7316 1.6170 2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9030 1.2372 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2057 -0.5248 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3714 -3.0021 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0224 -2.7011 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8350 -2.0003 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8726 -0.2590 -2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6376 0.5585 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6948 -1.0821 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 9 18 1 0 + 9 19 1 0 + 7 2 2 0 + 16 11 2 0 + 3 20 1 0 + 4 21 1 0 + 6 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 10 26 1 0 + 10 27 1 0 + 12 28 1 0 + 13 29 1 0 + 15 30 1 0 + 16 31 1 0 + 18 32 1 0 + 18 33 1 0 + 18 34 1 0 + 19 35 1 0 + 19 36 1 0 + 19 37 1 0 +M CHG 1 9 1 +M END diff --git a/structures_3d/WJYGHHSTKZPGHS-UHFFFAOYSA-N.xyz b/structures_3d/WJYGHHSTKZPGHS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8817cfa41e7df6aec8769869cb8120bb2c4abd61 --- /dev/null +++ b/structures_3d/WJYGHHSTKZPGHS-UHFFFAOYSA-N.xyz @@ -0,0 +1,39 @@ +37 + +F -5.921422 1.597968 -0.367779 +C -4.659786 1.213480 -0.142391 +C -3.614493 1.914755 -0.728812 +C -2.297095 1.514116 -0.496553 +C -2.022386 0.402281 0.319521 +C -3.097150 -0.283180 0.914382 +C -4.412839 0.121303 0.679001 +C -0.597401 -0.039391 0.565631 +N 0.004872 -1.038931 -0.443936 +C 1.391314 -1.513027 0.057192 +C 2.446139 -0.450416 0.258953 +C 2.619951 0.155659 1.516555 +C 3.588675 1.144805 1.699382 +C 4.392082 1.525692 0.632846 +C 4.250275 0.930458 -0.613608 +C 3.282801 -0.059011 -0.801447 +F 5.318494 2.474678 0.809866 +C -0.877863 -2.279493 -0.564085 +C 0.128072 -0.403920 -1.820860 +H -3.835966 2.774685 -1.355387 +H -1.493525 2.091582 -0.950470 +H -2.927862 -1.130942 1.575917 +H -5.249620 -0.400213 1.136095 +H -0.525970 -0.508161 1.555446 +H 0.049616 0.845370 0.575798 +H 1.754386 -2.256533 -0.664591 +H 1.218918 -2.048109 1.000324 +H 2.016398 -0.138770 2.373484 +H 3.731550 1.616994 2.667866 +H 4.903031 1.237239 -1.426675 +H 3.205721 -0.524793 -1.782302 +H -0.371352 -3.002104 -1.211714 +H -1.022373 -2.701114 0.434930 +H -1.834992 -2.000295 -1.012330 +H -0.872588 -0.259010 -2.237328 +H 0.637634 0.558474 -1.727260 +H 0.694756 -1.082125 -2.466055 diff --git a/structures_3d/WJYIASZWHGOTOU-UHFFFAOYSA-O.pdb b/structures_3d/WJYIASZWHGOTOU-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aa1d7d9694c017050f1096f73bad5c984f605868 --- /dev/null +++ b/structures_3d/WJYIASZWHGOTOU-UHFFFAOYSA-O.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 -4.043 0.184 -0.463 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.931 -0.664 0.134 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.552 -0.158 -0.290 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.438 -1.014 0.317 1.00 0.00 C +HETATM 5 C5 UNL 1 0.964 -0.629 -0.170 1.00 0.00 C +HETATM 6 C6 UNL 1 1.412 0.757 0.306 1.00 0.00 C +HETATM 7 C7 UNL 1 2.811 1.136 -0.168 1.00 0.00 C +HETATM 8 N1 UNL 1 3.833 0.263 0.456 1.00 0.00 N1+ +HETATM 9 H1 UNL 1 -3.962 1.226 -0.135 1.00 0.00 H +HETATM 10 H2 UNL 1 -5.020 -0.195 -0.147 1.00 0.00 H +HETATM 11 H3 UNL 1 -4.008 0.164 -1.557 1.00 0.00 H +HETATM 12 H4 UNL 1 -3.014 -0.648 1.227 1.00 0.00 H +HETATM 13 H5 UNL 1 -3.062 -1.704 -0.187 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.475 -0.175 -1.384 1.00 0.00 H +HETATM 15 H7 UNL 1 -1.441 0.885 0.027 1.00 0.00 H +HETATM 16 H8 UNL 1 -0.477 -0.953 1.411 1.00 0.00 H +HETATM 17 H9 UNL 1 -0.612 -2.064 0.053 1.00 0.00 H +HETATM 18 H10 UNL 1 1.662 -1.388 0.200 1.00 0.00 H +HETATM 19 H11 UNL 1 0.998 -0.673 -1.265 1.00 0.00 H +HETATM 20 H12 UNL 1 0.719 1.516 -0.073 1.00 0.00 H +HETATM 21 H13 UNL 1 1.366 0.804 1.401 1.00 0.00 H +HETATM 22 H14 UNL 1 2.920 1.036 -1.252 1.00 0.00 H +HETATM 23 H15 UNL 1 3.056 2.160 0.127 1.00 0.00 H +HETATM 24 H16 UNL 1 3.768 0.277 1.483 1.00 0.00 H +HETATM 25 H17 UNL 1 4.781 0.573 0.207 1.00 0.00 H +HETATM 26 H18 UNL 1 3.746 -0.715 0.150 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 12 13 +CONECT 3 4 14 15 +CONECT 4 5 16 17 +CONECT 5 6 18 19 +CONECT 6 7 20 21 +CONECT 7 8 22 23 +CONECT 8 24 25 26 +END diff --git a/structures_3d/WJYIASZWHGOTOU-UHFFFAOYSA-O.sdf b/structures_3d/WJYIASZWHGOTOU-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..55d307a465c901cb8481e5f5610e215c793eb573 --- /dev/null +++ b/structures_3d/WJYIASZWHGOTOU-UHFFFAOYSA-O.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 25 0 0 0 0 0 0 0 0999 V2000 + -4.0435 0.1843 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9313 -0.6637 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5517 -0.1576 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4378 -1.0136 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9636 -0.6287 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4124 0.7568 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8108 1.1356 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8325 0.2631 0.4564 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9618 1.2256 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0203 -0.1954 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0082 0.1645 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0136 -0.6480 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0618 -1.7038 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4749 -0.1753 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4412 0.8851 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4773 -0.9528 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6123 -2.0642 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6617 -1.3884 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9979 -0.6733 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7191 1.5155 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3661 0.8038 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9205 1.0357 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0561 2.1601 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7680 0.2768 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7814 0.5725 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7457 -0.7146 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 8 26 1 0 +M CHG 1 8 1 +M END diff --git a/structures_3d/WJYIASZWHGOTOU-UHFFFAOYSA-O.xyz b/structures_3d/WJYIASZWHGOTOU-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..423a2338f9aac0804276f1755e4285ebc9163032 --- /dev/null +++ b/structures_3d/WJYIASZWHGOTOU-UHFFFAOYSA-O.xyz @@ -0,0 +1,28 @@ +26 + +C -4.043464 0.184347 -0.462830 +C -2.931325 -0.663686 0.133598 +C -1.551706 -0.157639 -0.290499 +C -0.437796 -1.013569 0.316564 +C 0.963637 -0.628684 -0.169558 +C 1.412357 0.756772 0.306405 +C 2.810815 1.135593 -0.168432 +N 3.832549 0.263116 0.456397 +H -3.961767 1.225582 -0.134977 +H -5.020312 -0.195378 -0.147416 +H -4.008231 0.164453 -1.556763 +H -3.013636 -0.648025 1.226629 +H -3.061849 -1.703794 -0.187085 +H -1.474913 -0.175290 -1.384324 +H -1.441170 0.885110 0.026788 +H -0.477333 -0.952789 1.410974 +H -0.612254 -2.064217 0.052653 +H 1.661730 -1.388366 0.200157 +H 0.997852 -0.673317 -1.264816 +H 0.719135 1.515522 -0.073080 +H 1.366093 0.803828 1.401356 +H 2.920483 1.035736 -1.252321 +H 3.056072 2.160052 0.127060 +H 3.767962 0.276761 1.482988 +H 4.781359 0.572511 0.206827 +H 3.745712 -0.714628 0.150386 diff --git a/structures_3d/WLAMNBDJUVNPJU-UHFFFAOYSA-M.pdb b/structures_3d/WLAMNBDJUVNPJU-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fd0060d0dd948bc62b8699ad5e34ac324cde578c --- /dev/null +++ b/structures_3d/WLAMNBDJUVNPJU-UHFFFAOYSA-M.pdb @@ -0,0 +1,22 @@ +HETATM 1 C1 UNL 1 -1.120 -1.218 -0.154 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.719 0.135 0.428 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.104 1.336 -0.465 1.00 0.00 C +HETATM 4 O1 UNL 1 -0.811 2.470 0.014 1.00 0.00 O +HETATM 5 O2 UNL 1 -1.678 1.061 -1.555 1.00 0.00 O1- +HETATM 6 C4 UNL 1 0.771 0.185 0.804 1.00 0.00 C +HETATM 7 C5 UNL 1 1.726 0.015 -0.370 1.00 0.00 C +HETATM 8 H1 UNL 1 -0.666 -1.394 -1.135 1.00 0.00 H +HETATM 9 H2 UNL 1 -0.822 -2.034 0.512 1.00 0.00 H +HETATM 10 H3 UNL 1 -2.207 -1.275 -0.283 1.00 0.00 H +HETATM 11 H4 UNL 1 -1.292 0.265 1.356 1.00 0.00 H +HETATM 12 H5 UNL 1 0.981 -0.599 1.542 1.00 0.00 H +HETATM 13 H6 UNL 1 0.997 1.137 1.300 1.00 0.00 H +HETATM 14 H7 UNL 1 1.621 -0.970 -0.834 1.00 0.00 H +HETATM 15 H8 UNL 1 1.562 0.779 -1.136 1.00 0.00 H +HETATM 16 H9 UNL 1 2.761 0.107 -0.024 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 6 11 +CONECT 3 4 4 5 +CONECT 6 7 12 13 +CONECT 7 14 15 16 +END diff --git a/structures_3d/WLAMNBDJUVNPJU-UHFFFAOYSA-M.sdf b/structures_3d/WLAMNBDJUVNPJU-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8d0bccc562ad5071617df677e8b64570372b7a64 --- /dev/null +++ b/structures_3d/WLAMNBDJUVNPJU-UHFFFAOYSA-M.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 15 0 0 0 0 0 0 0 0999 V2000 + -1.1199 -1.2178 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7190 0.1347 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1037 1.3359 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8114 2.4697 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6777 1.0606 -1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7706 0.1851 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7263 0.0153 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6664 -1.3939 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8217 -2.0341 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2066 -1.2751 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2922 0.2647 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9809 -0.5992 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9972 1.1370 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6211 -0.9695 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5615 0.7794 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7611 0.1071 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 6 12 1 0 + 6 13 1 0 + 7 14 1 0 + 7 15 1 0 + 7 16 1 0 +M CHG 1 5 -1 +M END diff --git a/structures_3d/WLAMNBDJUVNPJU-UHFFFAOYSA-M.xyz b/structures_3d/WLAMNBDJUVNPJU-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e341532682bbd4665fdb8038bb6fb646a3524f4d --- /dev/null +++ b/structures_3d/WLAMNBDJUVNPJU-UHFFFAOYSA-M.xyz @@ -0,0 +1,18 @@ +16 + +C -1.119902 -1.217830 -0.154407 +C -0.718999 0.134718 0.427604 +C -1.103704 1.335869 -0.464935 +O -0.811357 2.469715 0.014357 +O -1.677730 1.060633 -1.555419 +C 0.770595 0.185085 0.804268 +C 1.726349 0.015324 -0.370087 +H -0.666446 -1.393871 -1.135246 +H -0.821748 -2.034059 0.511893 +H -2.206585 -1.275089 -0.282804 +H -1.292215 0.264736 1.356330 +H 0.980854 -0.599177 1.542192 +H 0.997160 1.136978 1.300024 +H 1.621103 -0.969548 -0.834200 +H 1.561500 0.779397 -1.135596 +H 2.761126 0.107119 -0.023973 diff --git a/structures_3d/WLDWDRZITJEWRJ-UHFFFAOYSA-N.pdb b/structures_3d/WLDWDRZITJEWRJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7232337d8d5eb2b56339fc0e5ec24d2f84006614 --- /dev/null +++ b/structures_3d/WLDWDRZITJEWRJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 C1 UNL 1 2.009 -0.007 -0.167 1.00 0.00 C +HETATM 2 C2 UNL 1 1.105 1.082 -0.700 1.00 0.00 C +HETATM 3 C3 UNL 1 0.203 0.453 -1.729 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.629 -0.601 -1.015 1.00 0.00 C +HETATM 5 C5 UNL 1 0.220 -1.660 -0.379 1.00 0.00 C +HETATM 6 C6 UNL 1 1.177 -0.994 0.599 1.00 0.00 C +HETATM 7 C7 UNL 1 0.315 -0.349 1.653 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.606 0.674 1.056 1.00 0.00 C +HETATM 9 C9 UNL 1 0.279 1.717 0.380 1.00 0.00 C +HETATM 10 C10 UNL 1 -1.485 0.137 -0.035 1.00 0.00 C +HETATM 11 N1 UNL 1 -2.567 -0.682 0.418 1.00 0.00 N +HETATM 12 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 13 H1 UNL 1 2.408 -0.558 -1.051 1.00 0.00 H +HETATM 14 H2 UNL 1 2.865 0.393 0.399 1.00 0.00 H +HETATM 15 H3 UNL 1 1.655 1.888 -1.208 1.00 0.00 H +HETATM 16 H4 UNL 1 -0.498 1.161 -2.197 1.00 0.00 H +HETATM 17 H5 UNL 1 0.800 -0.096 -2.488 1.00 0.00 H +HETATM 18 H6 UNL 1 -1.330 -1.124 -1.713 1.00 0.00 H +HETATM 19 H7 UNL 1 0.802 -2.164 -1.150 1.00 0.00 H +HETATM 20 H8 UNL 1 -0.445 -2.321 0.194 1.00 0.00 H +HETATM 21 H9 UNL 1 1.818 -1.760 1.068 1.00 0.00 H +HETATM 22 H10 UNL 1 0.927 0.197 2.411 1.00 0.00 H +HETATM 23 H11 UNL 1 -0.242 -1.178 2.153 1.00 0.00 H +HETATM 24 H12 UNL 1 -1.154 1.147 1.890 1.00 0.00 H +HETATM 25 H13 UNL 1 -0.418 2.424 -0.111 1.00 0.00 H +HETATM 26 H14 UNL 1 0.888 2.270 1.097 1.00 0.00 H +HETATM 27 H15 UNL 1 -1.900 1.038 -0.563 1.00 0.00 H +HETATM 28 H16 UNL 1 -3.388 -0.521 -0.222 1.00 0.00 H +HETATM 29 H17 UNL 1 -2.811 -0.564 1.413 1.00 0.00 H +HETATM 30 H18 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 6 13 14 +CONECT 2 3 9 15 +CONECT 3 4 16 17 +CONECT 4 5 10 18 +CONECT 5 6 19 20 +CONECT 6 7 21 +CONECT 7 8 22 23 +CONECT 8 9 10 24 +CONECT 9 25 26 +CONECT 10 11 27 +CONECT 11 28 29 +CONECT 12 30 +END diff --git a/structures_3d/WLDWDRZITJEWRJ-UHFFFAOYSA-N.sdf b/structures_3d/WLDWDRZITJEWRJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bfa30d4faf4259114aaba06d139a18ea839a9895 --- /dev/null +++ b/structures_3d/WLDWDRZITJEWRJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,66 @@ + + RDKit 3D + + 30 31 0 0 0 0 0 0 0 0999 V2000 + 2.0092 -0.0075 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1048 1.0818 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2033 0.4529 -1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6287 -0.6005 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2200 -1.6595 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1766 -0.9942 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3146 -0.3486 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6057 0.6740 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2791 1.7172 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4853 0.1366 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5674 -0.6825 0.4183 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4083 -0.5583 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8651 0.3931 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6550 1.8880 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4981 1.1611 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8001 -0.0963 -2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3296 -1.1244 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8024 -2.1645 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4450 -2.3213 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8185 -1.7597 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9273 0.1966 2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2422 -1.1776 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1536 1.1466 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4175 2.4241 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8878 2.2701 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9003 1.0381 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3878 -0.5213 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8108 -0.5640 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 6 1 1 0 + 9 2 1 0 + 10 4 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 9 25 1 0 + 9 26 1 0 + 10 27 1 0 + 11 28 1 0 + 11 29 1 0 + 12 30 1 0 +M END diff --git a/structures_3d/WLDWDRZITJEWRJ-UHFFFAOYSA-N.xyz b/structures_3d/WLDWDRZITJEWRJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0c5eb06f8ae943c4c4e7034a3fa41672e264d803 --- /dev/null +++ b/structures_3d/WLDWDRZITJEWRJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,32 @@ +30 + +C 2.009180 -0.007495 -0.167419 +C 1.104781 1.081841 -0.700125 +C 0.203297 0.452857 -1.728661 +C -0.628651 -0.600529 -1.014818 +C 0.220036 -1.659546 -0.379272 +C 1.176582 -0.994200 0.599437 +C 0.314617 -0.348615 1.652845 +C -0.605667 0.673969 1.055877 +C 0.279097 1.717245 0.379554 +C -1.485270 0.136591 -0.035485 +N -2.567427 -0.682462 0.418323 +Cl 0.682834 0.000000 0.000000 +H 2.408267 -0.558340 -1.051443 +H 2.865113 0.393074 0.398645 +H 1.655015 1.888013 -1.207977 +H -0.498077 1.161134 -2.197353 +H 0.800056 -0.096310 -2.487726 +H -1.329591 -1.124439 -1.713437 +H 0.802367 -2.164484 -1.149939 +H -0.445006 -2.321271 0.193657 +H 1.818485 -1.759716 1.067937 +H 0.927267 0.196636 2.410830 +H -0.242178 -1.177593 2.152519 +H -1.153597 1.146559 1.889745 +H -0.417506 2.424097 -0.111272 +H 0.887768 2.270138 1.096605 +H -1.900346 1.038149 -0.562574 +H -3.387774 -0.521307 -0.221657 +H -2.810838 -0.563996 1.413185 +H -0.682834 0.000000 0.000000 diff --git a/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-M.pdb b/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..de29a3ce6e03c56a6e7d6c249b0893beb89d3b19 --- /dev/null +++ b/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-M.pdb @@ -0,0 +1,27 @@ +HETATM 1 O1 UNL 1 3.166 0.917 -0.280 1.00 0.00 O1- +HETATM 2 C1 UNL 1 2.458 0.049 -0.868 1.00 0.00 C +HETATM 3 O2 UNL 1 2.362 -0.202 -2.106 1.00 0.00 O +HETATM 4 C2 UNL 1 1.652 -0.870 0.050 1.00 0.00 C +HETATM 5 C3 UNL 1 0.271 -0.330 0.327 1.00 0.00 C +HETATM 6 C4 UNL 1 0.047 0.525 1.414 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.230 1.025 1.671 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.295 0.681 0.839 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.080 -0.155 -0.256 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.802 -0.655 -0.512 1.00 0.00 C +HETATM 11 H1 UNL 1 2.192 -1.013 0.994 1.00 0.00 H +HETATM 12 H2 UNL 1 1.577 -1.868 -0.401 1.00 0.00 H +HETATM 13 H3 UNL 1 0.883 0.817 2.047 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.386 1.694 2.512 1.00 0.00 H +HETATM 15 H5 UNL 1 -3.286 1.078 1.033 1.00 0.00 H +HETATM 16 H6 UNL 1 -2.899 -0.409 -0.921 1.00 0.00 H +HETATM 17 H7 UNL 1 -0.629 -1.285 -1.383 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 11 12 +CONECT 5 6 6 10 +CONECT 6 7 13 +CONECT 7 8 8 14 +CONECT 8 9 15 +CONECT 9 10 10 16 +CONECT 10 17 +END diff --git a/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-M.sdf b/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..aee6159178a86d65dc916c5bc9b233e57e09df3f --- /dev/null +++ b/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-M.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.1664 0.9171 -0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4575 0.0486 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3615 -0.2017 -2.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6517 -0.8698 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2709 -0.3300 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0472 0.5253 1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2304 1.0253 1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2950 0.6811 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0796 -0.1551 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8017 -0.6548 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1923 -1.0133 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5775 -1.8679 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8826 0.8167 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3863 1.6940 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2864 1.0782 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8991 -0.4090 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6292 -1.2848 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 5 1 0 + 4 11 1 0 + 4 12 1 0 + 6 13 1 0 + 7 14 1 0 + 8 15 1 0 + 9 16 1 0 + 10 17 1 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-M.xyz b/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fa1b74598a263e386fb834219a26417a232a2b99 --- /dev/null +++ b/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-M.xyz @@ -0,0 +1,19 @@ +17 + +O 3.166408 0.917096 -0.279698 +C 2.457543 0.048605 -0.868286 +O 2.361537 -0.201714 -2.105753 +C 1.651705 -0.869848 0.049636 +C 0.270894 -0.329957 0.327455 +C 0.047234 0.525344 1.413677 +C -1.230450 1.025275 1.670856 +C -2.295015 0.681144 0.838904 +C -2.079599 -0.155136 -0.255676 +C -0.801726 -0.654802 -0.512430 +H 2.192264 -1.013272 0.993926 +H 1.577491 -1.867854 -0.400851 +H 0.882611 0.816698 2.047178 +H -1.386273 1.694017 2.511579 +H -3.286361 1.078224 1.032562 +H -2.899107 -0.408996 -0.920711 +H -0.629157 -1.284824 -1.382693 diff --git a/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-N.pdb b/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..719150f4e216708bb9d7dd0fe4b508bb12271e50 --- /dev/null +++ b/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-N.pdb @@ -0,0 +1,28 @@ +HETATM 1 C1 UNL 1 -2.649 0.078 -0.013 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.005 -0.890 0.755 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.631 -1.090 0.620 1.00 0.00 C +HETATM 4 C4 UNL 1 0.111 -0.325 -0.291 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.544 0.653 -1.051 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.919 0.851 -0.914 1.00 0.00 C +HETATM 7 C7 UNL 1 1.598 -0.527 -0.424 1.00 0.00 C +HETATM 8 C8 UNL 1 2.380 0.221 0.621 1.00 0.00 C +HETATM 9 O1 UNL 1 2.608 -0.152 1.761 1.00 0.00 O +HETATM 10 O2 UNL 1 2.827 1.418 0.191 1.00 0.00 O +HETATM 11 H1 UNL 1 -3.719 0.234 0.095 1.00 0.00 H +HETATM 12 H2 UNL 1 -2.573 -1.488 1.464 1.00 0.00 H +HETATM 13 H3 UNL 1 -0.140 -1.843 1.234 1.00 0.00 H +HETATM 14 H4 UNL 1 0.013 1.270 -1.754 1.00 0.00 H +HETATM 15 H5 UNL 1 -2.420 1.610 -1.509 1.00 0.00 H +HETATM 16 H6 UNL 1 1.848 -1.592 -0.343 1.00 0.00 H +HETATM 17 H7 UNL 1 1.944 -0.227 -1.421 1.00 0.00 H +HETATM 18 H8 UNL 1 3.271 1.798 0.979 1.00 0.00 H +CONECT 1 2 2 6 11 +CONECT 2 3 12 +CONECT 3 4 4 13 +CONECT 4 5 7 +CONECT 5 6 6 14 +CONECT 6 15 +CONECT 7 8 16 17 +CONECT 8 9 9 10 +CONECT 10 18 +END diff --git a/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-N.sdf b/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..38eb5211b8c6062d82643f2b7696aa9889ec85fe --- /dev/null +++ b/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-N.sdf @@ -0,0 +1,41 @@ + + RDKit 3D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -2.6491 0.0784 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0052 -0.8900 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6306 -1.0898 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1114 -0.3249 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5441 0.6532 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9190 0.8508 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5977 -0.5273 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3801 0.2206 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6081 -0.1516 1.7611 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8272 1.4184 0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7193 0.2342 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5727 -1.4878 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1404 -1.8427 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0128 1.2699 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4202 1.6100 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8483 -1.5922 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9439 -0.2274 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2709 1.7982 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 6 1 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 5 14 1 0 + 6 15 1 0 + 7 16 1 0 + 7 17 1 0 + 10 18 1 0 +M END diff --git a/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-N.xyz b/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0d786fd793d70fbd2644d4c4e096783989c4b6ab --- /dev/null +++ b/structures_3d/WLJVXDMOQOGPHL-UHFFFAOYSA-N.xyz @@ -0,0 +1,20 @@ +18 + +C -2.649129 0.078420 -0.012586 +C -2.005155 -0.889958 0.755244 +C -0.630630 -1.089800 0.619601 +C 0.111439 -0.324942 -0.290933 +C -0.544142 0.653169 -1.051095 +C -1.918974 0.850785 -0.913967 +C 1.597715 -0.527337 -0.424342 +C 2.380135 0.220618 0.620875 +O 2.608119 -0.151576 1.761095 +O 2.827215 1.418440 0.191285 +H -3.719276 0.234166 0.094973 +H -2.572687 -1.487779 1.463698 +H -0.140382 -1.842739 1.233979 +H 0.012796 1.269892 -1.753536 +H -2.420165 1.610045 -1.508652 +H 1.848274 -1.592152 -0.343018 +H 1.943920 -0.227441 -1.421158 +H 3.270928 1.798189 0.978539 diff --git a/structures_3d/WMFZATWLTCZDNH-UHFFFAOYSA-N.pdb b/structures_3d/WMFZATWLTCZDNH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..66a48f974b2b0f1f3169b2f406409af7a7754fae --- /dev/null +++ b/structures_3d/WMFZATWLTCZDNH-UHFFFAOYSA-N.pdb @@ -0,0 +1,234 @@ +HETATM 1 C1 UNL 1 -2.924 6.309 5.005 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.197 6.620 4.232 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.035 7.762 3.225 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.066 7.467 2.079 1.00 0.00 C +HETATM 5 O1 UNL 1 -3.539 6.336 1.351 1.00 0.00 O +HETATM 6 C5 UNL 1 -2.845 5.941 0.237 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.695 6.568 -0.226 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.060 6.106 -1.380 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.585 5.056 -2.158 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.813 4.476 -1.742 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.368 4.837 -0.472 1.00 0.00 C +HETATM 12 C11 UNL 1 -4.468 4.009 0.176 1.00 0.00 C +HETATM 13 N1 UNL 1 -4.076 2.610 0.380 1.00 0.00 N +HETATM 14 C12 UNL 1 -3.154 2.147 1.274 1.00 0.00 C +HETATM 15 S1 UNL 1 -2.352 3.012 2.454 1.00 0.00 S +HETATM 16 N2 UNL 1 -2.870 0.818 1.188 1.00 0.00 N +HETATM 17 C13 UNL 1 -3.775 -0.251 0.778 1.00 0.00 C +HETATM 18 C14 UNL 1 -3.098 -1.607 0.910 1.00 0.00 C +HETATM 19 C15 UNL 1 -2.815 -2.346 -0.255 1.00 0.00 C +HETATM 20 O2 UNL 1 -3.292 -1.836 -1.435 1.00 0.00 O +HETATM 21 C16 UNL 1 -3.027 -2.565 -2.635 1.00 0.00 C +HETATM 22 C17 UNL 1 -3.680 -1.809 -3.790 1.00 0.00 C +HETATM 23 C18 UNL 1 -3.477 -2.470 -5.153 1.00 0.00 C +HETATM 24 C19 UNL 1 -4.083 -3.862 -5.249 1.00 0.00 C +HETATM 25 C20 UNL 1 -2.089 -3.525 -0.153 1.00 0.00 C +HETATM 26 C21 UNL 1 -1.604 -3.952 1.085 1.00 0.00 C +HETATM 27 C22 UNL 1 -1.835 -3.242 2.278 1.00 0.00 C +HETATM 28 C23 UNL 1 -2.663 -2.087 2.192 1.00 0.00 C +HETATM 29 C24 UNL 1 -3.000 -1.428 3.395 1.00 0.00 C +HETATM 30 C25 UNL 1 -2.464 -1.806 4.619 1.00 0.00 C +HETATM 31 C26 UNL 1 -1.556 -2.849 4.674 1.00 0.00 C +HETATM 32 C27 UNL 1 -1.251 -3.611 3.532 1.00 0.00 C +HETATM 33 C28 UNL 1 -0.191 -4.720 3.670 1.00 0.00 C +HETATM 34 C29 UNL 1 -0.002 -5.099 5.133 1.00 0.00 C +HETATM 35 C30 UNL 1 0.250 -3.780 5.842 1.00 0.00 C +HETATM 36 O3 UNL 1 -0.980 -3.044 5.902 1.00 0.00 O +HETATM 37 O4 UNL 1 1.325 -2.977 5.319 1.00 0.00 O +HETATM 38 C31 UNL 1 1.762 -3.253 4.051 1.00 0.00 C +HETATM 39 C32 UNL 1 1.177 -4.220 3.226 1.00 0.00 C +HETATM 40 C33 UNL 1 1.838 -4.627 2.034 1.00 0.00 C +HETATM 41 C34 UNL 1 1.485 -5.802 1.341 1.00 0.00 C +HETATM 42 C35 UNL 1 2.151 -6.213 0.190 1.00 0.00 C +HETATM 43 C36 UNL 1 3.138 -5.412 -0.363 1.00 0.00 C +HETATM 44 C37 UNL 1 3.507 -4.204 0.272 1.00 0.00 C +HETATM 45 C38 UNL 1 4.463 -3.273 -0.462 1.00 0.00 C +HETATM 46 N3 UNL 1 3.942 -2.903 -1.782 1.00 0.00 N +HETATM 47 C39 UNL 1 2.789 -2.208 -1.939 1.00 0.00 C +HETATM 48 S2 UNL 1 1.620 -2.754 -2.998 1.00 0.00 S +HETATM 49 N4 UNL 1 2.582 -1.060 -1.260 1.00 0.00 N +HETATM 50 C40 UNL 1 3.606 -0.065 -0.966 1.00 0.00 C +HETATM 51 C41 UNL 1 3.016 1.337 -1.050 1.00 0.00 C +HETATM 52 C42 UNL 1 2.588 1.878 -2.309 1.00 0.00 C +HETATM 53 C43 UNL 1 1.883 3.118 -2.357 1.00 0.00 C +HETATM 54 C44 UNL 1 1.356 3.598 -3.602 1.00 0.00 C +HETATM 55 C45 UNL 1 0.490 4.864 -3.722 1.00 0.00 C +HETATM 56 C46 UNL 1 -0.958 4.589 -3.347 1.00 0.00 C +HETATM 57 C47 UNL 1 -1.677 3.785 -4.240 1.00 0.00 C +HETATM 58 C48 UNL 1 -2.910 3.268 -3.879 1.00 0.00 C +HETATM 59 C49 UNL 1 -3.446 3.573 -2.628 1.00 0.00 C +HETATM 60 O5 UNL 1 -1.247 3.491 -5.505 1.00 0.00 O +HETATM 61 C50 UNL 1 -0.020 4.099 -5.948 1.00 0.00 C +HETATM 62 C51 UNL 1 0.430 5.325 -5.171 1.00 0.00 C +HETATM 63 O6 UNL 1 1.049 3.149 -5.996 1.00 0.00 O +HETATM 64 C52 UNL 1 1.564 2.834 -4.765 1.00 0.00 C +HETATM 65 C53 UNL 1 2.321 1.675 -4.737 1.00 0.00 C +HETATM 66 C54 UNL 1 2.818 1.206 -3.528 1.00 0.00 C +HETATM 67 C55 UNL 1 1.725 3.803 -1.139 1.00 0.00 C +HETATM 68 C56 UNL 1 2.172 3.291 0.083 1.00 0.00 C +HETATM 69 C57 UNL 1 2.801 2.056 0.143 1.00 0.00 C +HETATM 70 O7 UNL 1 3.259 1.478 1.296 1.00 0.00 O +HETATM 71 C58 UNL 1 2.857 2.006 2.560 1.00 0.00 C +HETATM 72 C59 UNL 1 3.883 3.027 3.050 1.00 0.00 C +HETATM 73 C60 UNL 1 3.567 3.517 4.462 1.00 0.00 C +HETATM 74 C61 UNL 1 4.592 4.537 4.937 1.00 0.00 C +HETATM 75 C62 UNL 1 2.926 -3.858 1.535 1.00 0.00 C +HETATM 76 C63 UNL 1 3.392 -2.795 2.344 1.00 0.00 C +HETATM 77 C64 UNL 1 2.855 -2.530 3.603 1.00 0.00 C +HETATM 78 O8 UNL 1 3.859 -5.802 -1.462 1.00 0.00 O +HETATM 79 C65 UNL 1 3.131 -6.361 -2.562 1.00 0.00 C +HETATM 80 C66 UNL 1 3.834 -7.635 -3.037 1.00 0.00 C +HETATM 81 C67 UNL 1 3.613 -8.850 -2.133 1.00 0.00 C +HETATM 82 C68 UNL 1 2.212 -9.435 -2.262 1.00 0.00 C +HETATM 83 H1 UNL 1 -2.145 5.908 4.350 1.00 0.00 H +HETATM 84 H2 UNL 1 -2.534 7.206 5.498 1.00 0.00 H +HETATM 85 H3 UNL 1 -3.128 5.559 5.777 1.00 0.00 H +HETATM 86 H4 UNL 1 -4.551 5.714 3.728 1.00 0.00 H +HETATM 87 H5 UNL 1 -4.976 6.903 4.950 1.00 0.00 H +HETATM 88 H6 UNL 1 -3.712 8.670 3.746 1.00 0.00 H +HETATM 89 H7 UNL 1 -5.024 7.968 2.798 1.00 0.00 H +HETATM 90 H8 UNL 1 -2.061 7.278 2.471 1.00 0.00 H +HETATM 91 H9 UNL 1 -3.039 8.347 1.422 1.00 0.00 H +HETATM 92 H10 UNL 1 -1.249 7.408 0.294 1.00 0.00 H +HETATM 93 H11 UNL 1 -0.163 6.635 -1.684 1.00 0.00 H +HETATM 94 H12 UNL 1 -4.782 4.398 1.151 1.00 0.00 H +HETATM 95 H13 UNL 1 -5.359 4.012 -0.461 1.00 0.00 H +HETATM 96 H14 UNL 1 -4.157 2.028 -0.440 1.00 0.00 H +HETATM 97 H15 UNL 1 -2.149 0.547 1.847 1.00 0.00 H +HETATM 98 H16 UNL 1 -4.115 -0.043 -0.241 1.00 0.00 H +HETATM 99 H17 UNL 1 -4.674 -0.211 1.405 1.00 0.00 H +HETATM 100 H18 UNL 1 -1.947 -2.632 -2.807 1.00 0.00 H +HETATM 101 H19 UNL 1 -3.461 -3.567 -2.556 1.00 0.00 H +HETATM 102 H20 UNL 1 -4.752 -1.690 -3.588 1.00 0.00 H +HETATM 103 H21 UNL 1 -3.274 -0.790 -3.821 1.00 0.00 H +HETATM 104 H22 UNL 1 -3.938 -1.833 -5.917 1.00 0.00 H +HETATM 105 H23 UNL 1 -2.407 -2.522 -5.386 1.00 0.00 H +HETATM 106 H24 UNL 1 -5.124 -3.864 -4.910 1.00 0.00 H +HETATM 107 H25 UNL 1 -4.062 -4.212 -6.287 1.00 0.00 H +HETATM 108 H26 UNL 1 -3.521 -4.583 -4.647 1.00 0.00 H +HETATM 109 H27 UNL 1 -1.843 -4.129 -1.021 1.00 0.00 H +HETATM 110 H28 UNL 1 -1.028 -4.868 1.087 1.00 0.00 H +HETATM 111 H29 UNL 1 -3.675 -0.574 3.402 1.00 0.00 H +HETATM 112 H30 UNL 1 -2.708 -1.245 5.517 1.00 0.00 H +HETATM 113 H31 UNL 1 -0.527 -5.614 3.141 1.00 0.00 H +HETATM 114 H32 UNL 1 -0.901 -5.588 5.527 1.00 0.00 H +HETATM 115 H33 UNL 1 0.845 -5.786 5.256 1.00 0.00 H +HETATM 116 H34 UNL 1 0.515 -3.998 6.882 1.00 0.00 H +HETATM 117 H35 UNL 1 0.718 -6.470 1.723 1.00 0.00 H +HETATM 118 H36 UNL 1 1.886 -7.168 -0.248 1.00 0.00 H +HETATM 119 H37 UNL 1 4.678 -2.357 0.082 1.00 0.00 H +HETATM 120 H38 UNL 1 5.420 -3.780 -0.617 1.00 0.00 H +HETATM 121 H39 UNL 1 3.957 -3.705 -2.401 1.00 0.00 H +HETATM 122 H40 UNL 1 1.661 -0.671 -1.430 1.00 0.00 H +HETATM 123 H41 UNL 1 3.997 -0.292 0.029 1.00 0.00 H +HETATM 124 H42 UNL 1 4.452 -0.169 -1.657 1.00 0.00 H +HETATM 125 H43 UNL 1 0.945 5.672 -3.144 1.00 0.00 H +HETATM 126 H44 UNL 1 -3.452 2.621 -4.564 1.00 0.00 H +HETATM 127 H45 UNL 1 -4.413 3.138 -2.388 1.00 0.00 H +HETATM 128 H46 UNL 1 -0.194 4.402 -6.986 1.00 0.00 H +HETATM 129 H47 UNL 1 -0.277 6.156 -5.294 1.00 0.00 H +HETATM 130 H48 UNL 1 1.417 5.660 -5.512 1.00 0.00 H +HETATM 131 H49 UNL 1 2.487 1.109 -5.649 1.00 0.00 H +HETATM 132 H50 UNL 1 3.380 0.276 -3.563 1.00 0.00 H +HETATM 133 H51 UNL 1 1.232 4.766 -1.104 1.00 0.00 H +HETATM 134 H52 UNL 1 1.994 3.890 0.970 1.00 0.00 H +HETATM 135 H53 UNL 1 2.846 1.157 3.254 1.00 0.00 H +HETATM 136 H54 UNL 1 1.833 2.398 2.551 1.00 0.00 H +HETATM 137 H55 UNL 1 4.883 2.574 3.022 1.00 0.00 H +HETATM 138 H56 UNL 1 3.927 3.879 2.361 1.00 0.00 H +HETATM 139 H57 UNL 1 2.569 3.971 4.484 1.00 0.00 H +HETATM 140 H58 UNL 1 3.555 2.670 5.156 1.00 0.00 H +HETATM 141 H59 UNL 1 4.595 5.420 4.290 1.00 0.00 H +HETATM 142 H60 UNL 1 4.361 4.861 5.956 1.00 0.00 H +HETATM 143 H61 UNL 1 5.600 4.108 4.935 1.00 0.00 H +HETATM 144 H62 UNL 1 4.235 -2.180 2.042 1.00 0.00 H +HETATM 145 H63 UNL 1 3.285 -1.751 4.227 1.00 0.00 H +HETATM 146 H64 UNL 1 2.064 -6.518 -2.372 1.00 0.00 H +HETATM 147 H65 UNL 1 3.203 -5.630 -3.376 1.00 0.00 H +HETATM 148 H66 UNL 1 3.504 -7.875 -4.055 1.00 0.00 H +HETATM 149 H67 UNL 1 4.914 -7.443 -3.083 1.00 0.00 H +HETATM 150 H68 UNL 1 4.334 -9.629 -2.415 1.00 0.00 H +HETATM 151 H69 UNL 1 3.817 -8.597 -1.088 1.00 0.00 H +HETATM 152 H70 UNL 1 2.124 -10.341 -1.652 1.00 0.00 H +HETATM 153 H71 UNL 1 1.993 -9.705 -3.300 1.00 0.00 H +HETATM 154 H72 UNL 1 1.449 -8.731 -1.926 1.00 0.00 H +CONECT 1 2 83 84 85 +CONECT 2 3 86 87 +CONECT 3 4 88 89 +CONECT 4 5 90 91 +CONECT 5 6 +CONECT 6 7 11 11 +CONECT 7 8 8 92 +CONECT 8 9 93 +CONECT 9 10 56 56 +CONECT 10 11 59 59 +CONECT 11 12 +CONECT 12 13 94 95 +CONECT 13 14 96 +CONECT 14 15 15 16 +CONECT 16 17 97 +CONECT 17 18 98 99 +CONECT 18 19 19 28 +CONECT 19 20 25 +CONECT 20 21 +CONECT 21 22 100 101 +CONECT 22 23 102 103 +CONECT 23 24 104 105 +CONECT 24 106 107 108 +CONECT 25 26 26 109 +CONECT 26 27 110 +CONECT 27 28 32 32 +CONECT 28 29 29 +CONECT 29 30 111 +CONECT 30 31 31 112 +CONECT 31 32 36 +CONECT 32 33 +CONECT 33 34 39 113 +CONECT 34 35 114 115 +CONECT 35 36 37 116 +CONECT 37 38 +CONECT 38 39 77 77 +CONECT 39 40 40 +CONECT 40 41 75 +CONECT 41 42 42 117 +CONECT 42 43 118 +CONECT 43 44 44 78 +CONECT 44 45 75 +CONECT 45 46 119 120 +CONECT 46 47 121 +CONECT 47 48 48 49 +CONECT 49 50 122 +CONECT 50 51 123 124 +CONECT 51 52 69 69 +CONECT 52 53 66 66 +CONECT 53 54 54 67 +CONECT 54 55 64 +CONECT 55 56 62 125 +CONECT 56 57 +CONECT 57 58 58 60 +CONECT 58 59 126 +CONECT 59 127 +CONECT 60 61 +CONECT 61 62 63 128 +CONECT 62 129 130 +CONECT 63 64 +CONECT 64 65 65 +CONECT 65 66 131 +CONECT 66 132 +CONECT 67 68 68 133 +CONECT 68 69 134 +CONECT 69 70 +CONECT 70 71 +CONECT 71 72 135 136 +CONECT 72 73 137 138 +CONECT 73 74 139 140 +CONECT 74 141 142 143 +CONECT 75 76 76 +CONECT 76 77 144 +CONECT 77 145 +CONECT 78 79 +CONECT 79 80 146 147 +CONECT 80 81 148 149 +CONECT 81 82 150 151 +CONECT 82 152 153 154 +END diff --git a/structures_3d/WMFZATWLTCZDNH-UHFFFAOYSA-N.sdf b/structures_3d/WMFZATWLTCZDNH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b7900d2996dcfcc66a1019a5f0d41c53c1adabf6 --- /dev/null +++ b/structures_3d/WMFZATWLTCZDNH-UHFFFAOYSA-N.sdf @@ -0,0 +1,325 @@ + + RDKit 3D + +154166 0 0 0 0 0 0 0 0999 V2000 + -2.9243 6.3091 5.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1969 6.6195 4.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0353 7.7618 3.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0657 7.4675 2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5394 6.3359 1.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8453 5.9415 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6954 6.5679 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0604 6.1059 -1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5855 5.0556 -2.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8128 4.4760 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3675 4.8371 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4676 4.0095 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0759 2.6097 0.3797 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1544 2.1471 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3520 3.0116 2.4535 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8700 0.8181 1.1877 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7752 -0.2510 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0981 -1.6070 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8155 -2.3458 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2915 -1.8360 -1.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0267 -2.5653 -2.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6803 -1.8092 -3.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4767 -2.4696 -5.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0829 -3.8619 -5.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0888 -3.5246 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6042 -3.9520 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8351 -3.2418 2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6630 -2.0872 2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9998 -1.4275 3.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4637 -1.8056 4.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5559 -2.8492 4.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2507 -3.6115 3.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1906 -4.7202 3.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0017 -5.0990 5.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2502 -3.7797 5.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9796 -3.0441 5.9023 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3252 -2.9773 5.3191 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7617 -3.2531 4.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1769 -4.2205 3.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8380 -4.6271 2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4851 -5.8019 1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1514 -6.2126 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1385 -5.4121 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5073 -4.2044 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4627 -3.2728 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9418 -2.9031 -1.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7888 -2.2080 -1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6203 -2.7542 -2.9983 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5823 -1.0598 -1.2595 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6063 -0.0653 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0160 1.3366 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5876 1.8778 -2.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8832 3.1176 -2.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3564 3.5976 -3.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4898 4.8639 -3.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9582 4.5888 -3.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6775 3.7853 -4.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9098 3.2679 -3.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4458 3.5728 -2.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2466 3.4909 -5.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0204 4.0994 -5.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4296 5.3255 -5.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0493 3.1492 -5.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5639 2.8343 -4.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3209 1.6748 -4.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8184 1.2059 -3.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7246 3.8028 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1718 3.2914 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8006 2.0557 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2588 1.4783 1.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8573 2.0063 2.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8833 3.0273 3.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5674 3.5166 4.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5925 4.5368 4.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9262 -3.8580 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3924 -2.7951 2.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8548 -2.5299 3.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8594 -5.8023 -1.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1309 -6.3605 -2.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8338 -7.6350 -3.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6132 -8.8504 -2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2125 -9.4346 -2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1446 5.9084 4.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5337 7.2061 5.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1281 5.5587 5.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5509 5.7135 3.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9763 6.9032 4.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7118 8.6702 3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0240 7.9675 2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0606 7.2778 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0394 8.3467 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2485 7.4082 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1630 6.6355 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7816 4.3978 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3592 4.0123 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1568 2.0280 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1491 0.5465 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1151 -0.0426 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6736 -0.2108 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9470 -2.6322 -2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4612 -3.5674 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7517 -1.6895 -3.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2740 -0.7902 -3.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9377 -1.8330 -5.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4067 -2.5220 -5.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1242 -3.8642 -4.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0624 -4.2122 -6.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5208 -4.5830 -4.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8432 -4.1285 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0275 -4.8682 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6746 -0.5742 3.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7083 -1.2450 5.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5269 -5.6142 3.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9012 -5.5878 5.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8446 -5.7863 5.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5153 -3.9975 6.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7180 -6.4699 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8862 -7.1676 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6781 -2.3567 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4202 -3.7802 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9568 -3.7049 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6611 -0.6708 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9974 -0.2919 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4520 -0.1694 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9445 5.6722 -3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4519 2.6214 -4.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4129 3.1385 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1939 4.4021 -6.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2768 6.1559 -5.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4172 5.6601 -5.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4866 1.1087 -5.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3804 0.2763 -3.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2321 4.7661 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9938 3.8903 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8458 1.1571 3.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8326 2.3985 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8834 2.5745 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9266 3.8789 2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5694 3.9711 4.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5550 2.6696 5.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5951 5.4197 4.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3612 4.8614 5.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6004 4.1076 4.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2351 -2.1799 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2850 -1.7513 4.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0638 -6.5184 -2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2027 -5.6297 -3.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5039 -7.8755 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9140 -7.4433 -3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3336 -9.6286 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8175 -8.5970 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1238 -10.3406 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9931 -9.7054 -3.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4487 -8.7312 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 19 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 35 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 42 43 1 0 + 43 44 2 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 2 0 + 47 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 2 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 2 0 + 58 59 1 0 + 57 60 1 0 + 60 61 1 0 + 61 62 1 0 + 61 63 1 0 + 63 64 1 0 + 64 65 2 0 + 65 66 1 0 + 53 67 1 0 + 67 68 2 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 44 75 1 0 + 75 76 2 0 + 76 77 1 0 + 43 78 1 0 + 78 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 1 0 + 11 6 2 0 + 28 18 1 0 + 36 31 1 0 + 77 38 2 0 + 56 9 2 0 + 59 10 2 0 + 32 27 2 0 + 39 33 1 0 + 75 40 1 0 + 69 51 2 0 + 66 52 2 0 + 64 54 1 0 + 62 55 1 0 + 1 83 1 0 + 1 84 1 0 + 1 85 1 0 + 2 86 1 0 + 2 87 1 0 + 3 88 1 0 + 3 89 1 0 + 4 90 1 0 + 4 91 1 0 + 7 92 1 0 + 8 93 1 0 + 12 94 1 0 + 12 95 1 0 + 13 96 1 0 + 16 97 1 0 + 17 98 1 0 + 17 99 1 0 + 21100 1 0 + 21101 1 0 + 22102 1 0 + 22103 1 0 + 23104 1 0 + 23105 1 0 + 24106 1 0 + 24107 1 0 + 24108 1 0 + 25109 1 0 + 26110 1 0 + 29111 1 0 + 30112 1 0 + 33113 1 0 + 34114 1 0 + 34115 1 0 + 35116 1 0 + 41117 1 0 + 42118 1 0 + 45119 1 0 + 45120 1 0 + 46121 1 0 + 49122 1 0 + 50123 1 0 + 50124 1 0 + 55125 1 0 + 58126 1 0 + 59127 1 0 + 61128 1 0 + 62129 1 0 + 62130 1 0 + 65131 1 0 + 66132 1 0 + 67133 1 0 + 68134 1 0 + 71135 1 0 + 71136 1 0 + 72137 1 0 + 72138 1 0 + 73139 1 0 + 73140 1 0 + 74141 1 0 + 74142 1 0 + 74143 1 0 + 76144 1 0 + 77145 1 0 + 79146 1 0 + 79147 1 0 + 80148 1 0 + 80149 1 0 + 81150 1 0 + 81151 1 0 + 82152 1 0 + 82153 1 0 + 82154 1 0 +M END diff --git a/structures_3d/WMFZATWLTCZDNH-UHFFFAOYSA-N.xyz b/structures_3d/WMFZATWLTCZDNH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..930fef82a953d19d0cdeefe5fef4e7e33dd062d8 --- /dev/null +++ b/structures_3d/WMFZATWLTCZDNH-UHFFFAOYSA-N.xyz @@ -0,0 +1,156 @@ +154 + +C -2.924340 6.309114 5.005174 +C -4.196884 6.619507 4.231894 +C -4.035317 7.761755 3.224788 +C -3.065669 7.467464 2.078859 +O -3.539412 6.335889 1.351117 +C -2.845273 5.941497 0.236643 +C -1.695445 6.567853 -0.226465 +C -1.060350 6.105940 -1.379661 +C -1.585475 5.055637 -2.157564 +C -2.812823 4.475963 -1.742289 +C -3.367522 4.837128 -0.472069 +C -4.467557 4.009488 0.176310 +N -4.075935 2.609706 0.379734 +C -3.154366 2.147107 1.274139 +S -2.352035 3.011624 2.453544 +N -2.869975 0.818061 1.187669 +C -3.775241 -0.250986 0.778080 +C -3.098148 -1.606997 0.910430 +C -2.815498 -2.345774 -0.255433 +O -3.291527 -1.835972 -1.435174 +C -3.026653 -2.565303 -2.635384 +C -3.680318 -1.809203 -3.790090 +C -3.476689 -2.469636 -5.152901 +C -4.082918 -3.861946 -5.248724 +C -2.088751 -3.524572 -0.152994 +C -1.604215 -3.952046 1.085374 +C -1.835124 -3.241830 2.277560 +C -2.662956 -2.087226 2.192054 +C -2.999778 -1.427508 3.394583 +C -2.463740 -1.805641 4.618571 +C -1.555936 -2.849168 4.673862 +C -1.250675 -3.611494 3.531631 +C -0.190638 -4.720231 3.670016 +C -0.001687 -5.099009 5.132503 +C 0.250220 -3.779678 5.842500 +O -0.979635 -3.044084 5.902274 +O 1.325194 -2.977329 5.319097 +C 1.761699 -3.253098 4.050987 +C 1.176902 -4.220455 3.226029 +C 1.837991 -4.627139 2.034462 +C 1.485064 -5.801942 1.340891 +C 2.151391 -6.212573 0.189951 +C 3.138465 -5.412077 -0.363498 +C 3.507302 -4.204393 0.271676 +C 4.462668 -3.272804 -0.462204 +N 3.941770 -2.903133 -1.781581 +C 2.788846 -2.208008 -1.938945 +S 1.620282 -2.754233 -2.998257 +N 2.582332 -1.059830 -1.259529 +C 3.606323 -0.065314 -0.966445 +C 3.016007 1.336628 -1.049770 +C 2.587554 1.877778 -2.309252 +C 1.883154 3.117634 -2.356873 +C 1.356397 3.597582 -3.601642 +C 0.489757 4.863927 -3.721804 +C -0.958190 4.588805 -3.346638 +C -1.677498 3.785293 -4.240114 +C -2.909769 3.267946 -3.878832 +C -3.445764 3.572793 -2.628494 +O -1.246577 3.490944 -5.505353 +C -0.020387 4.099378 -5.947707 +C 0.429577 5.325488 -5.171422 +O 1.049347 3.149229 -5.995781 +C 1.563852 2.834280 -4.764854 +C 2.320908 1.674776 -4.736530 +C 2.818415 1.205903 -3.527918 +C 1.724551 3.802842 -1.138953 +C 2.171794 3.291403 0.082661 +C 2.800609 2.055663 0.142634 +O 3.258773 1.478251 1.295628 +C 2.857262 2.006310 2.560045 +C 3.883299 3.027285 3.050185 +C 3.567363 3.516609 4.461548 +C 4.592478 4.536769 4.936897 +C 2.926210 -3.857954 1.534917 +C 3.392365 -2.795064 2.343663 +C 2.854816 -2.529946 3.603379 +O 3.859413 -5.802304 -1.462419 +C 3.130865 -6.360524 -2.561941 +C 3.833813 -7.635020 -3.036633 +C 3.613181 -8.850391 -2.133431 +C 2.212456 -9.434560 -2.262179 +H -2.144553 5.908422 4.349828 +H -2.533657 7.206068 5.497762 +H -3.128105 5.558655 5.777278 +H -4.550950 5.713547 3.728114 +H -4.976304 6.903236 4.950478 +H -3.711758 8.670155 3.745797 +H -5.024035 7.967532 2.797747 +H -2.060604 7.277774 2.471332 +H -3.039449 8.346723 1.422180 +H -1.248523 7.408235 0.294117 +H -0.163007 6.635474 -1.684490 +H -4.781600 4.397783 1.150604 +H -5.359161 4.012291 -0.461140 +H -4.156848 2.027983 -0.439720 +H -2.149056 0.546540 1.847220 +H -4.115082 -0.042648 -0.240908 +H -4.673557 -0.210840 1.405037 +H -1.946953 -2.632191 -2.806869 +H -3.461199 -3.567405 -2.555729 +H -4.751712 -1.689537 -3.587565 +H -3.274004 -0.790152 -3.821471 +H -3.937718 -1.833018 -5.917443 +H -2.406661 -2.521984 -5.385887 +H -5.124200 -3.864205 -4.909894 +H -4.062392 -4.212246 -6.286554 +H -3.520827 -4.583028 -4.646516 +H -1.843237 -4.128531 -1.021332 +H -1.027546 -4.868156 1.086586 +H -3.674643 -0.574203 3.401687 +H -2.708328 -1.244962 5.517349 +H -0.526877 -5.614218 3.140862 +H -0.901186 -5.587813 5.526653 +H 0.844568 -5.786297 5.255844 +H 0.515330 -3.997541 6.881660 +H 0.717966 -6.469927 1.723312 +H 1.886184 -7.167559 -0.248179 +H 4.678061 -2.356652 0.082437 +H 5.420202 -3.780175 -0.617360 +H 3.956788 -3.704866 -2.400944 +H 1.661108 -0.670843 -1.429632 +H 3.997432 -0.291883 0.028709 +H 4.452023 -0.169432 -1.656543 +H 0.944522 5.672156 -3.144208 +H -3.451928 2.621386 -4.563570 +H -4.412887 3.138479 -2.388115 +H -0.193928 4.402071 -6.985972 +H -0.276820 6.155948 -5.293788 +H 1.417241 5.660101 -5.512235 +H 2.486631 1.108737 -5.648819 +H 3.380408 0.276313 -3.563013 +H 1.232080 4.766079 -1.103582 +H 1.993802 3.890300 0.969507 +H 2.845812 1.157106 3.254375 +H 1.832649 2.398467 2.550618 +H 4.883399 2.574473 3.022415 +H 3.926559 3.878917 2.361168 +H 2.569390 3.971108 4.484204 +H 3.555023 2.669554 5.156477 +H 4.595072 5.419741 4.290104 +H 4.361223 4.861443 5.956228 +H 5.600443 4.107582 4.935038 +H 4.235149 -2.179918 2.041992 +H 3.285046 -1.751307 4.227155 +H 2.063824 -6.518378 -2.372484 +H 3.202728 -5.629698 -3.376028 +H 3.503942 -7.875474 -4.054900 +H 4.914010 -7.443269 -3.082720 +H 4.333603 -9.628608 -2.414540 +H 3.817484 -8.597036 -1.087901 +H 2.123786 -10.340606 -1.652135 +H 1.993147 -9.705435 -3.299822 +H 1.448684 -8.731190 -1.926074 diff --git a/structures_3d/WNXJIVFYUVYPPR-UHFFFAOYSA-N.pdb b/structures_3d/WNXJIVFYUVYPPR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7f2975871fd4cfee1f51e9809a26863e531da446 --- /dev/null +++ b/structures_3d/WNXJIVFYUVYPPR-UHFFFAOYSA-N.pdb @@ -0,0 +1,16 @@ +HETATM 1 C1 UNL 1 0.462 0.929 -0.299 1.00 0.00 C +HETATM 2 C2 UNL 1 0.955 -0.484 -0.141 1.00 0.00 C +HETATM 3 O1 UNL 1 -0.027 -1.080 0.705 1.00 0.00 O +HETATM 4 C3 UNL 1 -1.238 -0.388 0.384 1.00 0.00 C +HETATM 5 O2 UNL 1 -0.952 0.773 -0.401 1.00 0.00 O +HETATM 6 H1 UNL 1 0.862 1.432 -1.183 1.00 0.00 H +HETATM 7 H2 UNL 1 0.675 1.531 0.591 1.00 0.00 H +HETATM 8 H3 UNL 1 1.948 -0.551 0.310 1.00 0.00 H +HETATM 9 H4 UNL 1 0.952 -1.021 -1.095 1.00 0.00 H +HETATM 10 H5 UNL 1 -1.737 -0.090 1.311 1.00 0.00 H +HETATM 11 H6 UNL 1 -1.899 -1.051 -0.183 1.00 0.00 H +CONECT 1 2 5 6 7 +CONECT 2 3 8 9 +CONECT 3 4 +CONECT 4 5 10 11 +END diff --git a/structures_3d/WNXJIVFYUVYPPR-UHFFFAOYSA-N.sdf b/structures_3d/WNXJIVFYUVYPPR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6dd509e963a49bbe104dc4232c50656e4f7d1e81 --- /dev/null +++ b/structures_3d/WNXJIVFYUVYPPR-UHFFFAOYSA-N.sdf @@ -0,0 +1,27 @@ + + RDKit 3D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 0.4623 0.9285 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9545 -0.4841 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0275 -1.0801 0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2380 -0.3884 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9519 0.7729 -0.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8623 1.4320 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6745 1.5313 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9476 -0.5505 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9519 -1.0211 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7367 -0.0898 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8990 -1.0507 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 1 1 0 + 1 6 1 0 + 1 7 1 0 + 2 8 1 0 + 2 9 1 0 + 4 10 1 0 + 4 11 1 0 +M END diff --git a/structures_3d/WNXJIVFYUVYPPR-UHFFFAOYSA-N.xyz b/structures_3d/WNXJIVFYUVYPPR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0bfd79e3d58ea614bb61b276eede5ce69b55e4b3 --- /dev/null +++ b/structures_3d/WNXJIVFYUVYPPR-UHFFFAOYSA-N.xyz @@ -0,0 +1,13 @@ +11 + +C 0.462254 0.928504 -0.299063 +C 0.954525 -0.484084 -0.140640 +O -0.027465 -1.080105 0.704951 +C -1.238035 -0.388351 0.384229 +O -0.951947 0.772881 -0.400984 +H 0.862348 1.431972 -1.182508 +H 0.674540 1.531305 0.590660 +H 1.947574 -0.550546 0.310436 +H 0.951904 -1.021118 -1.095433 +H -1.736714 -0.089795 1.311198 +H -1.898983 -1.050664 -0.182847 diff --git a/structures_3d/WOAFDHWYKSOANX-UHFFFAOYSA-N.pdb b/structures_3d/WOAFDHWYKSOANX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..17a3a35365dcf651527b53f03e71df166430fdf7 --- /dev/null +++ b/structures_3d/WOAFDHWYKSOANX-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 0.006 -1.893 -0.719 1.00 0.00 C +HETATM 2 P1 UNL 1 -0.020 -0.154 -0.338 1.00 0.00 P +HETATM 3 O1 UNL 1 1.279 0.072 0.589 1.00 0.00 O +HETATM 4 C2 UNL 1 2.541 0.219 -0.048 1.00 0.00 C +HETATM 5 C3 UNL 1 3.552 -0.622 0.715 1.00 0.00 C +HETATM 6 C4 UNL 1 2.923 1.692 -0.034 1.00 0.00 C +HETATM 7 O2 UNL 1 -1.229 0.007 0.715 1.00 0.00 O +HETATM 8 C5 UNL 1 -2.555 0.087 0.209 1.00 0.00 C +HETATM 9 C6 UNL 1 -3.009 1.538 0.266 1.00 0.00 C +HETATM 10 C7 UNL 1 -3.440 -0.803 1.068 1.00 0.00 C +HETATM 11 O3 UNL 1 -0.104 0.755 -1.526 1.00 0.00 O +HETATM 12 H1 UNL 1 -0.901 -2.184 -1.256 1.00 0.00 H +HETATM 13 H2 UNL 1 0.067 -2.488 0.196 1.00 0.00 H +HETATM 14 H3 UNL 1 0.867 -2.138 -1.346 1.00 0.00 H +HETATM 15 H4 UNL 1 2.489 -0.138 -1.083 1.00 0.00 H +HETATM 16 H5 UNL 1 3.251 -1.675 0.712 1.00 0.00 H +HETATM 17 H6 UNL 1 4.550 -0.544 0.272 1.00 0.00 H +HETATM 18 H7 UNL 1 3.609 -0.315 1.765 1.00 0.00 H +HETATM 19 H8 UNL 1 2.954 2.080 0.990 1.00 0.00 H +HETATM 20 H9 UNL 1 3.899 1.854 -0.501 1.00 0.00 H +HETATM 21 H10 UNL 1 2.177 2.287 -0.571 1.00 0.00 H +HETATM 22 H11 UNL 1 -2.589 -0.269 -0.827 1.00 0.00 H +HETATM 23 H12 UNL 1 -2.353 2.170 -0.342 1.00 0.00 H +HETATM 24 H13 UNL 1 -2.957 1.926 1.289 1.00 0.00 H +HETATM 25 H14 UNL 1 -4.035 1.648 -0.100 1.00 0.00 H +HETATM 26 H15 UNL 1 -4.480 -0.778 0.729 1.00 0.00 H +HETATM 27 H16 UNL 1 -3.406 -0.496 2.120 1.00 0.00 H +HETATM 28 H17 UNL 1 -3.086 -1.839 1.032 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 7 11 11 +CONECT 3 4 +CONECT 4 5 6 15 +CONECT 5 16 17 18 +CONECT 6 19 20 21 +CONECT 7 8 +CONECT 8 9 10 22 +CONECT 9 23 24 25 +CONECT 10 26 27 28 +END diff --git a/structures_3d/WOAFDHWYKSOANX-UHFFFAOYSA-N.sdf b/structures_3d/WOAFDHWYKSOANX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ba02459afcfa623feecfd649b840831e4278dbc1 --- /dev/null +++ b/structures_3d/WOAFDHWYKSOANX-UHFFFAOYSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 28 27 0 0 0 0 0 0 0 0999 V2000 + 0.0056 -1.8925 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0203 -0.1540 -0.3384 P 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2789 0.0720 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5408 0.2194 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5525 -0.6219 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9228 1.6919 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2294 0.0069 0.7154 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5549 0.0873 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0092 1.5381 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4397 -0.8032 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1039 0.7553 -1.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9008 -2.1841 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0673 -2.4882 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8670 -2.1383 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4886 -0.1376 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2506 -1.6749 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5501 -0.5439 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6086 -0.3146 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9543 2.0798 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8990 1.8539 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1772 2.2873 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5889 -0.2693 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3533 2.1699 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9573 1.9265 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0346 1.6482 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4796 -0.7781 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4055 -0.4964 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0857 -1.8393 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 2 11 2 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 6 21 1 0 + 8 22 1 0 + 9 23 1 0 + 9 24 1 0 + 9 25 1 0 + 10 26 1 0 + 10 27 1 0 + 10 28 1 0 +M END diff --git a/structures_3d/WOAFDHWYKSOANX-UHFFFAOYSA-N.xyz b/structures_3d/WOAFDHWYKSOANX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..605bd3d05557bda93ac4b1ff616bab5449cdb868 --- /dev/null +++ b/structures_3d/WOAFDHWYKSOANX-UHFFFAOYSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C 0.005559 -1.892519 -0.718776 +P -0.020294 -0.154019 -0.338387 +O 1.278883 0.071992 0.588574 +C 2.540752 0.219442 -0.048427 +C 3.552485 -0.621920 0.714953 +C 2.922800 1.691892 -0.033842 +O -1.229374 0.006948 0.715374 +C -2.554943 0.087301 0.209177 +C -3.009185 1.538063 0.266040 +C -3.439734 -0.803245 1.068430 +O -0.103890 0.755324 -1.525559 +H -0.900807 -2.184118 -1.256391 +H 0.067269 -2.488241 0.196348 +H 0.866985 -2.138276 -1.345758 +H 2.488594 -0.137632 -1.083240 +H 3.250582 -1.674945 0.711771 +H 4.550095 -0.543946 0.272295 +H 3.608552 -0.314558 1.765133 +H 2.954272 2.079782 0.990375 +H 3.899023 1.853924 -0.500763 +H 2.177208 2.287343 -0.571158 +H -2.588949 -0.269302 -0.826554 +H -2.353334 2.169853 -0.342138 +H -2.957271 1.926489 1.289222 +H -4.034564 1.648187 -0.099680 +H -4.479564 -0.778114 0.728763 +H -3.405500 -0.496448 2.119713 +H -3.085650 -1.839257 1.032091 diff --git a/structures_3d/WOLHOYHSEKDWQH-UHFFFAOYSA-N.pdb b/structures_3d/WOLHOYHSEKDWQH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f7a0027b57d94d79c4df361929fb2fe7200176bf --- /dev/null +++ b/structures_3d/WOLHOYHSEKDWQH-UHFFFAOYSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 1.599 0.820 -0.888 1.00 0.00 C +HETATM 2 C2 UNL 1 1.044 -0.579 -1.213 1.00 0.00 C +HETATM 3 C3 UNL 1 1.311 -1.516 -0.021 1.00 0.00 C +HETATM 4 C4 UNL 1 0.631 -0.970 1.247 1.00 0.00 C +HETATM 5 C5 UNL 1 1.189 0.431 1.556 1.00 0.00 C +HETATM 6 C6 UNL 1 0.921 1.381 0.375 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.597 1.475 0.134 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.151 0.075 -0.182 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.474 -0.479 -1.447 1.00 0.00 C +HETATM 10 C10 UNL 1 -0.886 -0.869 1.004 1.00 0.00 C +HETATM 11 N1 UNL 1 -2.614 0.169 -0.412 1.00 0.00 N1+ +HETATM 12 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 13 H1 UNL 1 2.684 0.766 -0.737 1.00 0.00 H +HETATM 14 H2 UNL 1 1.429 1.496 -1.736 1.00 0.00 H +HETATM 15 H3 UNL 1 1.533 -0.972 -2.111 1.00 0.00 H +HETATM 16 H4 UNL 1 0.934 -2.522 -0.245 1.00 0.00 H +HETATM 17 H5 UNL 1 2.391 -1.611 0.145 1.00 0.00 H +HETATM 18 H6 UNL 1 0.827 -1.641 2.091 1.00 0.00 H +HETATM 19 H7 UNL 1 2.267 0.370 1.750 1.00 0.00 H +HETATM 20 H8 UNL 1 0.723 0.826 2.467 1.00 0.00 H +HETATM 21 H9 UNL 1 1.322 2.375 0.600 1.00 0.00 H +HETATM 22 H10 UNL 1 -0.799 2.166 -0.694 1.00 0.00 H +HETATM 23 H11 UNL 1 -1.088 1.893 1.023 1.00 0.00 H +HETATM 24 H12 UNL 1 -0.674 0.173 -2.308 1.00 0.00 H +HETATM 25 H13 UNL 1 -0.876 -1.469 -1.699 1.00 0.00 H +HETATM 26 H14 UNL 1 -1.383 -0.499 1.911 1.00 0.00 H +HETATM 27 H15 UNL 1 -1.297 -1.867 0.803 1.00 0.00 H +HETATM 28 H16 UNL 1 -3.106 0.537 0.414 1.00 0.00 H +HETATM 29 H17 UNL 1 -3.025 -0.749 -0.628 1.00 0.00 H +HETATM 30 H18 UNL 1 -2.835 0.793 -1.200 1.00 0.00 H +CONECT 1 2 6 13 14 +CONECT 2 3 9 15 +CONECT 3 4 16 17 +CONECT 4 5 10 18 +CONECT 5 6 19 20 +CONECT 6 7 21 +CONECT 7 8 22 23 +CONECT 8 9 10 11 +CONECT 9 24 25 +CONECT 10 26 27 +CONECT 11 28 29 30 +END diff --git a/structures_3d/WOLHOYHSEKDWQH-UHFFFAOYSA-N.sdf b/structures_3d/WOLHOYHSEKDWQH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c982ab2e091dae6e52462f10ece039c8adacde6a --- /dev/null +++ b/structures_3d/WOLHOYHSEKDWQH-UHFFFAOYSA-N.sdf @@ -0,0 +1,67 @@ + + RDKit 3D + + 30 31 0 0 0 0 0 0 0 0999 V2000 + 1.5994 0.8201 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0444 -0.5788 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3112 -1.5165 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6310 -0.9705 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1886 0.4309 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9210 1.3812 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5974 1.4746 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1508 0.0745 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4743 -0.4787 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8864 -0.8691 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6144 0.1693 -0.4125 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6845 0.7658 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4294 1.4956 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5331 -0.9724 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9340 -2.5220 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3913 -1.6112 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8268 -1.6414 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2665 0.3699 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7231 0.8265 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3222 2.3754 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7994 2.1659 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0879 1.8926 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6738 0.1726 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8762 -1.4687 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3828 -0.4992 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2967 -1.8670 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1062 0.5365 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0252 -0.7493 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8350 0.7934 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 8 11 1 0 + 6 1 1 0 + 9 2 1 0 + 10 4 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 9 24 1 0 + 9 25 1 0 + 10 26 1 0 + 10 27 1 0 + 11 28 1 0 + 11 29 1 0 + 11 30 1 0 +M CHG 2 11 1 12 -1 +M END diff --git a/structures_3d/WOLHOYHSEKDWQH-UHFFFAOYSA-N.xyz b/structures_3d/WOLHOYHSEKDWQH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d2004cb51a56b7d80cadbee5ac8b345f38575b08 --- /dev/null +++ b/structures_3d/WOLHOYHSEKDWQH-UHFFFAOYSA-N.xyz @@ -0,0 +1,32 @@ +30 + +C 1.599368 0.820080 -0.888240 +C 1.044447 -0.578815 -1.212557 +C 1.311246 -1.516471 -0.021066 +C 0.630990 -0.970493 1.247472 +C 1.188566 0.430918 1.555991 +C 0.920976 1.381158 0.374692 +C -0.597372 1.474589 0.134379 +C -1.150779 0.074527 -0.181547 +C -0.474321 -0.478717 -1.447471 +C -0.886370 -0.869064 1.004188 +N -2.614429 0.169315 -0.412450 +Cl 0.000000 0.000000 0.000000 +H 2.684451 0.765805 -0.736810 +H 1.429415 1.495607 -1.735611 +H 1.533061 -0.972414 -2.110752 +H 0.934006 -2.521955 -0.244560 +H 2.391338 -1.611215 0.145388 +H 0.826831 -1.641443 2.091208 +H 2.266535 0.369907 1.749752 +H 0.723065 0.826464 2.467094 +H 1.322167 2.375398 0.600412 +H -0.799354 2.165911 -0.693950 +H -1.087918 1.892551 1.022931 +H -0.673788 0.172555 -2.308232 +H -0.876170 -1.468691 -1.699112 +H -1.382836 -0.499151 1.910576 +H -1.296664 -1.867042 0.802817 +H -3.106228 0.536501 0.413501 +H -3.025234 -0.749257 -0.627745 +H -2.834998 0.793442 -1.200297 diff --git a/structures_3d/WOQTYYCFORFCRE-UHFFFAOYSA-L.pdb b/structures_3d/WOQTYYCFORFCRE-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e306b46f3df3574558c6b45041df334da09a09f1 --- /dev/null +++ b/structures_3d/WOQTYYCFORFCRE-UHFFFAOYSA-L.pdb @@ -0,0 +1,99 @@ +HETATM 1 C1 UNL 1 -8.086 -1.483 -2.104 1.00 0.00 C +HETATM 2 O1 UNL 1 -6.790 -1.562 -1.639 1.00 0.00 O +HETATM 3 P1 UNL 1 -6.331 -0.217 -0.727 1.00 0.00 P +HETATM 4 O2 UNL 1 -5.760 -0.801 0.750 1.00 0.00 O +HETATM 5 C2 UNL 1 -6.692 -0.658 1.770 1.00 0.00 C +HETATM 6 O3 UNL 1 -7.570 0.632 -0.550 1.00 0.00 O +HETATM 7 C3 UNL 1 -5.041 0.671 -1.586 1.00 0.00 C +HETATM 8 C4 UNL 1 -3.749 0.684 -0.851 1.00 0.00 C +HETATM 9 C5 UNL 1 -3.489 1.683 0.041 1.00 0.00 C +HETATM 10 C6 UNL 1 -2.315 1.778 0.770 1.00 0.00 C +HETATM 11 C7 UNL 1 -1.356 0.803 0.578 1.00 0.00 C +HETATM 12 C8 UNL 1 -1.604 -0.226 -0.331 1.00 0.00 C +HETATM 13 C9 UNL 1 -2.783 -0.293 -1.042 1.00 0.00 C +HETATM 14 N1 UNL 1 -0.623 -1.255 -0.551 1.00 0.00 N +HETATM 15 C10 UNL 1 0.333 -0.986 -1.570 1.00 0.00 C +HETATM 16 C11 UNL 1 1.371 -2.004 -1.848 1.00 0.00 C +HETATM 17 C12 UNL 1 2.364 -1.628 -2.887 1.00 0.00 C +HETATM 18 C13 UNL 1 3.178 -0.396 -2.598 1.00 0.00 C +HETATM 19 N2 UNL 1 3.910 -0.550 -1.406 1.00 0.00 N +HETATM 20 C14 UNL 1 4.946 -1.506 -1.354 1.00 0.00 C +HETATM 21 C15 UNL 1 3.532 0.134 -0.242 1.00 0.00 C +HETATM 22 C16 UNL 1 4.593 -0.132 0.799 1.00 0.00 C +HETATM 23 C17 UNL 1 5.751 0.605 0.742 1.00 0.00 C +HETATM 24 C18 UNL 1 6.743 0.332 1.693 1.00 0.00 C +HETATM 25 C19 UNL 1 6.549 -0.652 2.657 1.00 0.00 C +HETATM 26 C20 UNL 1 5.374 -1.373 2.687 1.00 0.00 C +HETATM 27 C21 UNL 1 4.396 -1.118 1.764 1.00 0.00 C +HETATM 28 B1 UNL 1 6.027 1.735 -0.281 1.00 0.00 B +HETATM 29 O4 UNL 1 6.131 1.473 -1.706 1.00 0.00 O +HETATM 30 O5 UNL 1 5.937 3.143 0.170 1.00 0.00 O +HETATM 31 O6 UNL 1 0.227 0.111 -2.168 1.00 0.00 O +HETATM 32 C22 UNL 1 -2.103 2.904 1.731 1.00 0.00 C +HETATM 33 P2 UNL 1 -2.723 2.388 3.363 1.00 0.00 P +HETATM 34 O7 UNL 1 -1.477 2.421 4.509 1.00 0.00 O1- +HETATM 35 O8 UNL 1 -3.294 0.794 3.307 1.00 0.00 O1- +HETATM 36 O9 UNL 1 -3.880 3.276 3.801 1.00 0.00 O +HETATM 37 H1 UNL 1 -8.201 -1.941 -3.126 1.00 0.00 H +HETATM 38 H2 UNL 1 -8.798 -2.004 -1.411 1.00 0.00 H +HETATM 39 H3 UNL 1 -8.397 -0.424 -2.219 1.00 0.00 H +HETATM 40 H4 UNL 1 -6.870 -1.649 2.237 1.00 0.00 H +HETATM 41 H5 UNL 1 -7.668 -0.243 1.390 1.00 0.00 H +HETATM 42 H6 UNL 1 -6.321 0.010 2.574 1.00 0.00 H +HETATM 43 H7 UNL 1 -4.855 0.193 -2.568 1.00 0.00 H +HETATM 44 H8 UNL 1 -5.373 1.713 -1.837 1.00 0.00 H +HETATM 45 H9 UNL 1 -4.219 2.437 0.195 1.00 0.00 H +HETATM 46 H10 UNL 1 -0.404 0.831 1.131 1.00 0.00 H +HETATM 47 H11 UNL 1 -2.937 -1.092 -1.727 1.00 0.00 H +HETATM 48 H12 UNL 1 -0.625 -2.145 0.014 1.00 0.00 H +HETATM 49 H13 UNL 1 1.908 -2.204 -0.885 1.00 0.00 H +HETATM 50 H14 UNL 1 0.901 -2.997 -2.090 1.00 0.00 H +HETATM 51 H15 UNL 1 3.024 -2.520 -3.069 1.00 0.00 H +HETATM 52 H16 UNL 1 1.853 -1.483 -3.887 1.00 0.00 H +HETATM 53 H17 UNL 1 2.470 0.453 -2.467 1.00 0.00 H +HETATM 54 H18 UNL 1 3.811 -0.134 -3.487 1.00 0.00 H +HETATM 55 H19 UNL 1 4.558 -2.371 -0.732 1.00 0.00 H +HETATM 56 H20 UNL 1 5.905 -1.158 -0.963 1.00 0.00 H +HETATM 57 H21 UNL 1 5.165 -1.988 -2.341 1.00 0.00 H +HETATM 58 H22 UNL 1 2.605 -0.242 0.183 1.00 0.00 H +HETATM 59 H23 UNL 1 3.415 1.238 -0.364 1.00 0.00 H +HETATM 60 H24 UNL 1 7.671 0.916 1.654 1.00 0.00 H +HETATM 61 H25 UNL 1 7.335 -0.837 3.374 1.00 0.00 H +HETATM 62 H26 UNL 1 5.236 -2.123 3.429 1.00 0.00 H +HETATM 63 H27 UNL 1 3.495 -1.691 1.809 1.00 0.00 H +HETATM 64 H28 UNL 1 6.419 2.268 -2.195 1.00 0.00 H +HETATM 65 H29 UNL 1 6.850 3.493 0.317 1.00 0.00 H +HETATM 66 H30 UNL 1 -2.616 3.830 1.401 1.00 0.00 H +HETATM 67 H31 UNL 1 -1.034 3.139 1.817 1.00 0.00 H +CONECT 1 2 37 38 39 +CONECT 2 3 +CONECT 3 4 6 6 7 +CONECT 4 5 +CONECT 5 40 41 42 +CONECT 7 8 43 44 +CONECT 8 9 13 13 +CONECT 9 10 10 45 +CONECT 10 11 32 +CONECT 11 12 12 46 +CONECT 12 13 14 +CONECT 13 47 +CONECT 14 15 48 +CONECT 15 16 31 31 +CONECT 16 17 49 50 +CONECT 17 18 51 52 +CONECT 18 19 53 54 +CONECT 19 20 21 +CONECT 20 55 56 57 +CONECT 21 22 58 59 +CONECT 22 23 27 27 +CONECT 23 24 24 28 +CONECT 24 25 60 +CONECT 25 26 26 61 +CONECT 26 27 62 +CONECT 27 63 +CONECT 28 29 30 +CONECT 29 64 +CONECT 30 65 +CONECT 32 33 66 67 +CONECT 33 34 35 36 36 +END diff --git a/structures_3d/WOQTYYCFORFCRE-UHFFFAOYSA-L.sdf b/structures_3d/WOQTYYCFORFCRE-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4dc8fd3fbf79bbf2b30bf191faf588c1d5016e7f --- /dev/null +++ b/structures_3d/WOQTYYCFORFCRE-UHFFFAOYSA-L.sdf @@ -0,0 +1,141 @@ + + RDKit 3D + + 67 68 0 0 0 0 0 0 0 0999 V2000 + -8.0863 -1.4833 -2.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7900 -1.5618 -1.6389 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3309 -0.2168 -0.7275 P 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7599 -0.8015 0.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6921 -0.6579 1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5697 0.6323 -0.5499 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0411 0.6713 -1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7485 0.6843 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4895 1.6832 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3154 1.7780 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3558 0.8030 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6042 -0.2259 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7835 -0.2930 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6228 -1.2553 -0.5508 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3334 -0.9859 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3710 -2.0043 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3645 -1.6276 -2.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1780 -0.3960 -2.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9101 -0.5502 -1.4055 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9463 -1.5065 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5318 0.1337 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5931 -0.1319 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7505 0.6048 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7426 0.3322 1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5491 -0.6518 2.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3737 -1.3730 2.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 -1.1176 1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0269 1.7347 -0.2807 B 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1307 1.4728 -1.7062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9371 3.1430 0.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2275 0.1105 -2.1679 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1030 2.9036 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7226 2.3883 3.3628 P 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4769 2.4213 4.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2945 0.7936 3.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8803 3.2756 3.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2015 -1.9413 -3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7978 -2.0043 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3972 -0.4242 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8698 -1.6491 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6679 -0.2427 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3207 0.0104 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8546 0.1934 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3731 1.7133 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2194 2.4366 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4037 0.8307 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9372 -1.0916 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6250 -2.1452 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9080 -2.2040 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9011 -2.9974 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0237 -2.5202 -3.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8532 -1.4831 -3.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4704 0.4529 -2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8106 -0.1343 -3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5582 -2.3710 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9054 -1.1581 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1646 -1.9882 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6055 -0.2423 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4149 1.2379 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6713 0.9157 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3355 -0.8366 3.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2364 -2.1225 3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4950 -1.6905 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4190 2.2677 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8500 3.4931 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6159 3.8302 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0339 3.1387 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 2 0 + 3 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 23 28 1 0 + 28 29 1 0 + 28 30 1 0 + 15 31 2 0 + 10 32 1 0 + 32 33 1 0 + 33 34 1 0 + 33 35 1 0 + 33 36 2 0 + 13 8 2 0 + 27 22 2 0 + 1 37 1 0 + 1 38 1 0 + 1 39 1 0 + 5 40 1 0 + 5 41 1 0 + 5 42 1 0 + 7 43 1 0 + 7 44 1 0 + 9 45 1 0 + 11 46 1 0 + 13 47 1 0 + 14 48 1 0 + 16 49 1 0 + 16 50 1 0 + 17 51 1 0 + 17 52 1 0 + 18 53 1 0 + 18 54 1 0 + 20 55 1 0 + 20 56 1 0 + 20 57 1 0 + 21 58 1 0 + 21 59 1 0 + 24 60 1 0 + 25 61 1 0 + 26 62 1 0 + 27 63 1 0 + 29 64 1 0 + 30 65 1 0 + 32 66 1 0 + 32 67 1 0 +M CHG 2 34 -1 35 -1 +M END diff --git a/structures_3d/WOQTYYCFORFCRE-UHFFFAOYSA-L.xyz b/structures_3d/WOQTYYCFORFCRE-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fa308ce9ec65b463c7ef5ddac6695ffd63046078 --- /dev/null +++ b/structures_3d/WOQTYYCFORFCRE-UHFFFAOYSA-L.xyz @@ -0,0 +1,69 @@ +67 + +C -8.086301 -1.483294 -2.104326 +O -6.790030 -1.561818 -1.638934 +P -6.330929 -0.216761 -0.727481 +O -5.759872 -0.801499 0.749997 +C -6.692144 -0.657853 1.769611 +O -7.569738 0.632251 -0.549908 +C -5.041130 0.671339 -1.585726 +C -3.748537 0.684273 -0.851218 +C -3.489494 1.683167 0.041362 +C -2.315396 1.778029 0.770011 +C -1.355762 0.803019 0.578115 +C -1.604217 -0.225856 -0.330922 +C -2.783464 -0.292965 -1.041799 +N -0.622775 -1.255316 -0.550832 +C 0.333371 -0.985946 -1.569549 +C 1.371008 -2.004288 -1.847543 +C 2.364486 -1.627607 -2.887252 +C 3.177987 -0.396045 -2.597519 +N 3.910109 -0.550200 -1.405543 +C 4.946320 -1.506453 -1.353993 +C 3.531808 0.133731 -0.242070 +C 4.593113 -0.131855 0.799365 +C 5.750542 0.604783 0.741925 +C 6.742592 0.332188 1.693101 +C 6.549080 -0.651831 2.657043 +C 5.373667 -1.373031 2.687208 +C 4.395633 -1.117579 1.763525 +B 6.026948 1.734653 -0.280744 +O 6.130692 1.472844 -1.706154 +O 5.937112 3.142994 0.169907 +O 0.227472 0.110511 -2.167898 +C -2.102963 2.903643 1.731433 +P -2.722581 2.388315 3.362765 +O -1.476944 2.421340 4.508938 +O -3.294497 0.793553 3.307446 +O -3.880262 3.275590 3.800747 +H -8.201473 -1.941274 -3.126079 +H -8.797772 -2.004263 -1.411158 +H -8.397175 -0.424245 -2.219290 +H -6.869778 -1.649141 2.236916 +H -7.667858 -0.242706 1.389813 +H -6.320729 0.010423 2.574008 +H -4.854575 0.193419 -2.567830 +H -5.373122 1.713316 -1.837224 +H -4.219437 2.436631 0.195342 +H -0.403715 0.830696 1.131478 +H -2.937188 -1.091575 -1.727010 +H -0.624951 -2.145220 0.013766 +H 1.907955 -2.203967 -0.885010 +H 0.901084 -2.997440 -2.089502 +H 3.023720 -2.520167 -3.069076 +H 1.853170 -1.483113 -3.887065 +H 2.470382 0.452912 -2.467033 +H 3.810579 -0.134348 -3.486651 +H 4.558218 -2.370997 -0.732492 +H 5.905404 -1.158095 -0.963380 +H 5.164607 -1.988193 -2.340871 +H 2.605500 -0.242251 0.182929 +H 3.414900 1.237944 -0.364310 +H 7.671283 0.915663 1.654042 +H 7.335476 -0.836578 3.374076 +H 5.236410 -2.122528 3.428706 +H 3.495002 -1.690531 1.808729 +H 6.418951 2.267651 -2.194942 +H 6.850037 3.493083 0.316743 +H -2.615946 3.830181 1.401499 +H -1.033864 3.138685 1.817313 diff --git a/structures_3d/WOQWPKIRLUYEKF-ZAYADXDKSA-F.pdb b/structures_3d/WOQWPKIRLUYEKF-ZAYADXDKSA-F.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5820b04a9f3edf0f6645ed78850ffbbbb276213c --- /dev/null +++ b/structures_3d/WOQWPKIRLUYEKF-ZAYADXDKSA-F.pdb @@ -0,0 +1,430 @@ +HETATM 1 C1 UNL 1 -1.392 -3.422 -3.401 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.513 -2.178 -3.612 1.00 0.00 C +HETATM 3 C3 UNL 1 0.837 -2.045 -3.259 1.00 0.00 C +HETATM 4 O1 UNL 1 1.598 -3.020 -2.664 1.00 0.00 O +HETATM 5 C4 UNL 1 1.173 -3.287 -1.319 1.00 0.00 C +HETATM 6 O2 UNL 1 0.382 -4.490 -1.314 1.00 0.00 O +HETATM 7 C5 UNL 1 -0.906 -4.173 -0.990 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.783 -3.645 -1.938 1.00 0.00 C +HETATM 9 C7 UNL 1 -3.037 -3.173 -1.468 1.00 0.00 C +HETATM 10 C8 UNL 1 -3.384 -3.196 -0.100 1.00 0.00 C +HETATM 11 C9 UNL 1 -4.632 -2.503 0.449 1.00 0.00 C +HETATM 12 C10 UNL 1 -5.964 -2.748 -0.320 1.00 0.00 C +HETATM 13 C11 UNL 1 -6.585 -4.130 -0.000 1.00 0.00 C +HETATM 14 C12 UNL 1 -8.013 -4.251 -0.558 1.00 0.00 C +HETATM 15 N1 UNL 1 -8.766 -5.512 -0.103 1.00 0.00 N1+ +HETATM 16 C13 UNL 1 -8.039 -6.795 -0.481 1.00 0.00 C +HETATM 17 C14 UNL 1 -9.034 -5.508 1.404 1.00 0.00 C +HETATM 18 C15 UNL 1 -10.139 -5.528 -0.806 1.00 0.00 C +HETATM 19 C16 UNL 1 2.385 -3.441 -0.395 1.00 0.00 C +HETATM 20 C17 UNL 1 2.587 -4.589 0.395 1.00 0.00 C +HETATM 21 C18 UNL 1 3.618 -4.632 1.339 1.00 0.00 C +HETATM 22 O3 UNL 1 3.862 -5.776 2.057 1.00 0.00 O +HETATM 23 C19 UNL 1 4.495 -3.560 1.482 1.00 0.00 C +HETATM 24 C20 UNL 1 4.329 -2.429 0.687 1.00 0.00 C +HETATM 25 O4 UNL 1 5.149 -1.354 0.946 1.00 0.00 O +HETATM 26 C21 UNL 1 5.849 -0.835 -0.119 1.00 0.00 C +HETATM 27 C22 UNL 1 5.585 0.484 -0.490 1.00 0.00 C +HETATM 28 C23 UNL 1 6.329 1.065 -1.513 1.00 0.00 C +HETATM 29 C24 UNL 1 7.377 0.350 -2.111 1.00 0.00 C +HETATM 30 C25 UNL 1 7.693 -0.957 -1.705 1.00 0.00 C +HETATM 31 C26 UNL 1 8.868 -1.692 -2.318 1.00 0.00 C +HETATM 32 N2 UNL 1 10.257 -1.457 -1.695 1.00 0.00 N1+ +HETATM 33 C27 UNL 1 10.291 -1.861 -0.228 1.00 0.00 C +HETATM 34 C28 UNL 1 10.699 -0.004 -1.822 1.00 0.00 C +HETATM 35 C29 UNL 1 11.274 -2.323 -2.454 1.00 0.00 C +HETATM 36 C30 UNL 1 6.899 -1.552 -0.709 1.00 0.00 C +HETATM 37 C31 UNL 1 3.277 -2.360 -0.236 1.00 0.00 C +HETATM 38 C32 UNL 1 1.529 -0.853 -3.519 1.00 0.00 C +HETATM 39 C33 UNL 1 -1.140 -1.036 -4.175 1.00 0.00 C +HETATM 40 C34 UNL 1 -0.479 0.197 -4.385 1.00 0.00 C +HETATM 41 C35 UNL 1 0.872 0.272 -4.026 1.00 0.00 C +HETATM 42 O5 UNL 1 1.634 1.404 -4.164 1.00 0.00 O +HETATM 43 C36 UNL 1 1.341 2.382 -3.143 1.00 0.00 C +HETATM 44 C37 UNL 1 2.627 3.075 -2.678 1.00 0.00 C +HETATM 45 C38 UNL 1 3.821 2.349 -2.493 1.00 0.00 C +HETATM 46 C39 UNL 1 4.968 2.975 -1.984 1.00 0.00 C +HETATM 47 O6 UNL 1 6.205 2.375 -1.908 1.00 0.00 O +HETATM 48 C40 UNL 1 4.941 4.332 -1.651 1.00 0.00 C +HETATM 49 C41 UNL 1 3.770 5.060 -1.821 1.00 0.00 C +HETATM 50 O7 UNL 1 3.791 6.424 -1.655 1.00 0.00 O +HETATM 51 C42 UNL 1 3.503 6.926 -0.403 1.00 0.00 C +HETATM 52 C43 UNL 1 2.337 6.615 0.299 1.00 0.00 C +HETATM 53 C44 UNL 1 2.043 7.301 1.481 1.00 0.00 C +HETATM 54 C45 UNL 1 2.910 8.298 1.952 1.00 0.00 C +HETATM 55 C46 UNL 1 4.089 8.621 1.257 1.00 0.00 C +HETATM 56 C47 UNL 1 5.033 9.689 1.772 1.00 0.00 C +HETATM 57 N3 UNL 1 4.817 11.131 1.281 1.00 0.00 N1+ +HETATM 58 C48 UNL 1 4.985 11.245 -0.228 1.00 0.00 C +HETATM 59 C49 UNL 1 5.882 12.022 1.942 1.00 0.00 C +HETATM 60 C50 UNL 1 3.448 11.663 1.677 1.00 0.00 C +HETATM 61 C51 UNL 1 4.370 7.921 0.072 1.00 0.00 C +HETATM 62 C52 UNL 1 2.632 4.447 -2.349 1.00 0.00 C +HETATM 63 O8 UNL 1 0.434 3.374 -3.670 1.00 0.00 O +HETATM 64 C53 UNL 1 -0.818 3.198 -3.153 1.00 0.00 C +HETATM 65 C54 UNL 1 -1.704 2.261 -3.696 1.00 0.00 C +HETATM 66 C55 UNL 1 -1.312 1.380 -4.890 1.00 0.00 C +HETATM 67 C56 UNL 1 -0.717 2.154 -6.108 1.00 0.00 C +HETATM 68 C57 UNL 1 -0.671 1.324 -7.408 1.00 0.00 C +HETATM 69 C58 UNL 1 0.183 1.967 -8.520 1.00 0.00 C +HETATM 70 N4 UNL 1 -0.593 2.764 -9.579 1.00 0.00 N1+ +HETATM 71 C59 UNL 1 -1.489 1.863 -10.429 1.00 0.00 C +HETATM 72 C60 UNL 1 -1.414 3.894 -8.986 1.00 0.00 C +HETATM 73 C61 UNL 1 0.443 3.397 -10.537 1.00 0.00 C +HETATM 74 C62 UNL 1 -2.935 2.048 -3.022 1.00 0.00 C +HETATM 75 C63 UNL 1 -3.266 2.743 -1.839 1.00 0.00 C +HETATM 76 C64 UNL 1 -2.330 3.668 -1.354 1.00 0.00 C +HETATM 77 O9 UNL 1 -2.509 4.283 -0.142 1.00 0.00 O +HETATM 78 C65 UNL 1 -2.116 3.381 0.917 1.00 0.00 C +HETATM 79 C66 UNL 1 -1.137 4.071 1.871 1.00 0.00 C +HETATM 80 C67 UNL 1 -0.626 3.359 2.976 1.00 0.00 C +HETATM 81 C68 UNL 1 0.368 3.915 3.791 1.00 0.00 C +HETATM 82 C69 UNL 1 0.904 5.167 3.494 1.00 0.00 C +HETATM 83 C70 UNL 1 0.406 5.882 2.408 1.00 0.00 C +HETATM 84 O10 UNL 1 0.853 7.160 2.167 1.00 0.00 O +HETATM 85 C71 UNL 1 -0.629 5.359 1.623 1.00 0.00 C +HETATM 86 O11 UNL 1 -3.285 2.932 1.629 1.00 0.00 O +HETATM 87 C72 UNL 1 -3.644 1.655 1.262 1.00 0.00 C +HETATM 88 C73 UNL 1 -3.432 0.670 2.224 1.00 0.00 C +HETATM 89 C74 UNL 1 -3.718 -0.662 1.936 1.00 0.00 C +HETATM 90 O12 UNL 1 -3.461 -1.579 2.924 1.00 0.00 O +HETATM 91 C75 UNL 1 -2.272 -2.357 2.660 1.00 0.00 C +HETATM 92 C76 UNL 1 -1.462 -2.511 3.954 1.00 0.00 C +HETATM 93 C77 UNL 1 -1.450 -1.473 4.912 1.00 0.00 C +HETATM 94 C78 UNL 1 -0.685 -1.580 6.076 1.00 0.00 C +HETATM 95 O13 UNL 1 -0.735 -0.675 7.110 1.00 0.00 O +HETATM 96 C79 UNL 1 -0.720 0.674 6.849 1.00 0.00 C +HETATM 97 C80 UNL 1 0.090 1.271 5.886 1.00 0.00 C +HETATM 98 C81 UNL 1 0.082 2.660 5.755 1.00 0.00 C +HETATM 99 O14 UNL 1 0.940 3.224 4.837 1.00 0.00 O +HETATM 100 C82 UNL 1 -0.674 3.460 6.623 1.00 0.00 C +HETATM 101 C83 UNL 1 -1.456 2.871 7.632 1.00 0.00 C +HETATM 102 C84 UNL 1 -2.245 3.716 8.611 1.00 0.00 C +HETATM 103 N5 UNL 1 -1.577 4.053 9.957 1.00 0.00 N1+ +HETATM 104 C85 UNL 1 -2.543 4.936 10.761 1.00 0.00 C +HETATM 105 C86 UNL 1 -0.279 4.821 9.764 1.00 0.00 C +HETATM 106 C87 UNL 1 -1.297 2.801 10.782 1.00 0.00 C +HETATM 107 C88 UNL 1 -1.482 1.468 7.716 1.00 0.00 C +HETATM 108 C89 UNL 1 0.072 -2.726 6.304 1.00 0.00 C +HETATM 109 C90 UNL 1 0.092 -3.759 5.367 1.00 0.00 C +HETATM 110 O15 UNL 1 0.749 -4.893 5.773 1.00 0.00 O +HETATM 111 C91 UNL 1 1.492 -5.669 4.917 1.00 0.00 C +HETATM 112 C92 UNL 1 2.229 -5.202 3.826 1.00 0.00 C +HETATM 113 C93 UNL 1 3.043 -6.097 3.121 1.00 0.00 C +HETATM 114 C94 UNL 1 3.143 -7.438 3.537 1.00 0.00 C +HETATM 115 C95 UNL 1 2.430 -7.914 4.647 1.00 0.00 C +HETATM 116 C96 UNL 1 2.552 -9.351 5.111 1.00 0.00 C +HETATM 117 N6 UNL 1 3.596 -9.663 6.197 1.00 0.00 N1+ +HETATM 118 C97 UNL 1 5.005 -9.316 5.741 1.00 0.00 C +HETATM 119 C98 UNL 1 3.547 -11.172 6.486 1.00 0.00 C +HETATM 120 C99 UNL 1 3.296 -8.932 7.500 1.00 0.00 C +HETATM 121 CA0 UNL 1 1.593 -7.012 5.317 1.00 0.00 C +HETATM 122 CA1 UNL 1 -0.673 -3.658 4.201 1.00 0.00 C +HETATM 123 O16 UNL 1 -2.637 -3.664 2.154 1.00 0.00 O +HETATM 124 CA2 UNL 1 -2.446 -3.728 0.798 1.00 0.00 C +HETATM 125 CA3 UNL 1 -1.251 -4.280 0.355 1.00 0.00 C +HETATM 126 CA4 UNL 1 -4.306 -1.028 0.712 1.00 0.00 C +HETATM 127 CA5 UNL 1 -4.536 -0.014 -0.245 1.00 0.00 C +HETATM 128 CA6 UNL 1 -4.232 1.343 0.018 1.00 0.00 C +HETATM 129 CA7 UNL 1 -4.517 2.454 -1.004 1.00 0.00 C +HETATM 130 CA8 UNL 1 -5.824 2.253 -1.820 1.00 0.00 C +HETATM 131 CA9 UNL 1 -6.386 3.536 -2.480 1.00 0.00 C +HETATM 132 CB0 UNL 1 -7.018 4.508 -1.468 1.00 0.00 C +HETATM 133 N7 UNL 1 -7.787 5.676 -2.111 1.00 0.00 N1+ +HETATM 134 CB1 UNL 1 -8.305 6.584 -0.978 1.00 0.00 C +HETATM 135 CB2 UNL 1 -6.902 6.524 -3.015 1.00 0.00 C +HETATM 136 CB3 UNL 1 -9.010 5.201 -2.899 1.00 0.00 C +HETATM 137 CB4 UNL 1 -1.148 3.944 -2.029 1.00 0.00 C +HETATM 138 CB5 UNL 1 -1.117 -4.660 -4.313 1.00 0.00 C +HETATM 139 CB6 UNL 1 0.189 -5.458 -4.190 1.00 0.00 C +HETATM 140 CB7 UNL 1 0.436 -6.411 -5.380 1.00 0.00 C +HETATM 141 N8 UNL 1 0.062 -7.883 -5.146 1.00 0.00 N1+ +HETATM 142 CB8 UNL 1 0.288 -8.639 -6.475 1.00 0.00 C +HETATM 143 CB9 UNL 1 -1.391 -8.068 -4.754 1.00 0.00 C +HETATM 144 CC0 UNL 1 0.967 -8.533 -4.101 1.00 0.00 C +HETATM 145 H1 UNL 1 -2.358 -3.121 -3.840 1.00 0.00 H +HETATM 146 H2 UNL 1 0.620 -2.425 -0.902 1.00 0.00 H +HETATM 147 H3 UNL 1 -3.720 -2.705 -2.175 1.00 0.00 H +HETATM 148 H4 UNL 1 -4.844 -2.941 1.434 1.00 0.00 H +HETATM 149 H5 UNL 1 -6.690 -1.984 -0.010 1.00 0.00 H +HETATM 150 H6 UNL 1 -5.840 -2.637 -1.402 1.00 0.00 H +HETATM 151 H7 UNL 1 -6.599 -4.262 1.086 1.00 0.00 H +HETATM 152 H8 UNL 1 -5.944 -4.913 -0.418 1.00 0.00 H +HETATM 153 H9 UNL 1 -7.984 -4.274 -1.654 1.00 0.00 H +HETATM 154 H10 UNL 1 -8.623 -3.396 -0.247 1.00 0.00 H +HETATM 155 H11 UNL 1 -7.108 -6.853 0.089 1.00 0.00 H +HETATM 156 H12 UNL 1 -8.680 -7.647 -0.231 1.00 0.00 H +HETATM 157 H13 UNL 1 -7.834 -6.771 -1.555 1.00 0.00 H +HETATM 158 H14 UNL 1 -8.083 -5.614 1.932 1.00 0.00 H +HETATM 159 H15 UNL 1 -9.521 -4.565 1.665 1.00 0.00 H +HETATM 160 H16 UNL 1 -9.684 -6.356 1.643 1.00 0.00 H +HETATM 161 H17 UNL 1 -10.679 -4.620 -0.523 1.00 0.00 H +HETATM 162 H18 UNL 1 -10.687 -6.418 -0.481 1.00 0.00 H +HETATM 163 H19 UNL 1 -9.969 -5.555 -1.886 1.00 0.00 H +HETATM 164 H20 UNL 1 1.939 -5.457 0.295 1.00 0.00 H +HETATM 165 H21 UNL 1 5.299 -3.606 2.212 1.00 0.00 H +HETATM 166 H22 UNL 1 4.827 1.051 0.042 1.00 0.00 H +HETATM 167 H23 UNL 1 7.960 0.845 -2.888 1.00 0.00 H +HETATM 168 H24 UNL 1 8.949 -1.428 -3.381 1.00 0.00 H +HETATM 169 H25 UNL 1 8.683 -2.773 -2.274 1.00 0.00 H +HETATM 170 H26 UNL 1 9.949 -2.897 -0.146 1.00 0.00 H +HETATM 171 H27 UNL 1 9.639 -1.192 0.339 1.00 0.00 H +HETATM 172 H28 UNL 1 11.320 -1.770 0.134 1.00 0.00 H +HETATM 173 H29 UNL 1 10.051 0.619 -1.200 1.00 0.00 H +HETATM 174 H30 UNL 1 11.733 0.076 -1.472 1.00 0.00 H +HETATM 175 H31 UNL 1 10.629 0.288 -2.874 1.00 0.00 H +HETATM 176 H32 UNL 1 11.265 -2.021 -3.505 1.00 0.00 H +HETATM 177 H33 UNL 1 12.264 -2.162 -2.017 1.00 0.00 H +HETATM 178 H34 UNL 1 10.977 -3.371 -2.351 1.00 0.00 H +HETATM 179 H35 UNL 1 7.111 -2.561 -0.361 1.00 0.00 H +HETATM 180 H36 UNL 1 3.128 -1.445 -0.804 1.00 0.00 H +HETATM 181 H37 UNL 1 2.589 -0.791 -3.283 1.00 0.00 H +HETATM 182 H38 UNL 1 -2.197 -1.097 -4.441 1.00 0.00 H +HETATM 183 H39 UNL 1 0.940 1.896 -2.237 1.00 0.00 H +HETATM 184 H40 UNL 1 3.868 1.304 -2.786 1.00 0.00 H +HETATM 185 H41 UNL 1 5.847 4.827 -1.312 1.00 0.00 H +HETATM 186 H42 UNL 1 1.634 5.896 -0.102 1.00 0.00 H +HETATM 187 H43 UNL 1 2.647 8.827 2.868 1.00 0.00 H +HETATM 188 H44 UNL 1 4.983 9.719 2.868 1.00 0.00 H +HETATM 189 H45 UNL 1 6.064 9.417 1.512 1.00 0.00 H +HETATM 190 H46 UNL 1 4.931 12.302 -0.505 1.00 0.00 H +HETATM 191 H47 UNL 1 5.959 10.829 -0.501 1.00 0.00 H +HETATM 192 H48 UNL 1 4.176 10.695 -0.716 1.00 0.00 H +HETATM 193 H49 UNL 1 6.869 11.655 1.646 1.00 0.00 H +HETATM 194 H50 UNL 1 5.756 11.959 3.027 1.00 0.00 H +HETATM 195 H51 UNL 1 5.737 13.050 1.599 1.00 0.00 H +HETATM 196 H52 UNL 1 2.681 11.097 1.142 1.00 0.00 H +HETATM 197 H53 UNL 1 3.391 12.719 1.397 1.00 0.00 H +HETATM 198 H54 UNL 1 3.331 11.548 2.758 1.00 0.00 H +HETATM 199 H55 UNL 1 5.263 8.151 -0.508 1.00 0.00 H +HETATM 200 H56 UNL 1 1.757 5.066 -2.529 1.00 0.00 H +HETATM 201 H57 UNL 1 -2.257 0.972 -5.280 1.00 0.00 H +HETATM 202 H58 UNL 1 -1.325 3.049 -6.283 1.00 0.00 H +HETATM 203 H59 UNL 1 0.294 2.512 -5.902 1.00 0.00 H +HETATM 204 H60 UNL 1 -1.687 1.096 -7.741 1.00 0.00 H +HETATM 205 H61 UNL 1 -0.202 0.360 -7.173 1.00 0.00 H +HETATM 206 H62 UNL 1 0.939 2.639 -8.098 1.00 0.00 H +HETATM 207 H63 UNL 1 0.708 1.176 -9.070 1.00 0.00 H +HETATM 208 H64 UNL 1 -0.877 1.056 -10.841 1.00 0.00 H +HETATM 209 H65 UNL 1 -1.923 2.465 -11.233 1.00 0.00 H +HETATM 210 H66 UNL 1 -2.285 1.461 -9.798 1.00 0.00 H +HETATM 211 H67 UNL 1 -0.760 4.505 -8.357 1.00 0.00 H +HETATM 212 H68 UNL 1 -2.228 3.463 -8.398 1.00 0.00 H +HETATM 213 H69 UNL 1 -1.829 4.493 -9.803 1.00 0.00 H +HETATM 214 H70 UNL 1 1.036 2.592 -10.980 1.00 0.00 H +HETATM 215 H71 UNL 1 -0.094 3.952 -11.312 1.00 0.00 H +HETATM 216 H72 UNL 1 1.079 4.071 -9.955 1.00 0.00 H +HETATM 217 H73 UNL 1 -3.611 1.285 -3.403 1.00 0.00 H +HETATM 218 H74 UNL 1 -1.544 2.523 0.520 1.00 0.00 H +HETATM 219 H75 UNL 1 -0.981 2.353 3.181 1.00 0.00 H +HETATM 220 H76 UNL 1 1.691 5.587 4.113 1.00 0.00 H +HETATM 221 H77 UNL 1 -1.011 5.963 0.803 1.00 0.00 H +HETATM 222 H78 UNL 1 -3.035 0.942 3.198 1.00 0.00 H +HETATM 223 H79 UNL 1 -1.598 -1.827 1.966 1.00 0.00 H +HETATM 224 H80 UNL 1 -2.080 -0.599 4.776 1.00 0.00 H +HETATM 225 H81 UNL 1 0.745 0.674 5.259 1.00 0.00 H +HETATM 226 H82 UNL 1 -0.623 4.543 6.522 1.00 0.00 H +HETATM 227 H83 UNL 1 -2.502 4.673 8.140 1.00 0.00 H +HETATM 228 H84 UNL 1 -3.193 3.214 8.844 1.00 0.00 H +HETATM 229 H85 UNL 1 -2.734 5.847 10.187 1.00 0.00 H +HETATM 230 H86 UNL 1 -2.076 5.180 11.720 1.00 0.00 H +HETATM 231 H87 UNL 1 -3.470 4.377 10.918 1.00 0.00 H +HETATM 232 H88 UNL 1 0.448 4.171 9.271 1.00 0.00 H +HETATM 233 H89 UNL 1 0.098 5.121 10.746 1.00 0.00 H +HETATM 234 H90 UNL 1 -0.487 5.703 9.151 1.00 0.00 H +HETATM 235 H91 UNL 1 -2.228 2.234 10.877 1.00 0.00 H +HETATM 236 H92 UNL 1 -0.528 2.210 10.279 1.00 0.00 H +HETATM 237 H93 UNL 1 -0.937 3.109 11.769 1.00 0.00 H +HETATM 238 H94 UNL 1 -2.084 0.970 8.476 1.00 0.00 H +HETATM 239 H95 UNL 1 0.617 -2.834 7.239 1.00 0.00 H +HETATM 240 H96 UNL 1 2.206 -4.150 3.566 1.00 0.00 H +HETATM 241 H97 UNL 1 3.803 -8.106 2.983 1.00 0.00 H +HETATM 242 H98 UNL 1 2.793 -9.990 4.251 1.00 0.00 H +HETATM 243 H99 UNL 1 1.583 -9.693 5.496 1.00 0.00 H +HETATM 244 HA0 UNL 1 5.199 -9.827 4.794 1.00 0.00 H +HETATM 245 HA1 UNL 1 5.711 -9.650 6.507 1.00 0.00 H +HETATM 246 HA2 UNL 1 5.080 -8.232 5.618 1.00 0.00 H +HETATM 247 HA3 UNL 1 4.287 -11.404 7.258 1.00 0.00 H +HETATM 248 HA4 UNL 1 3.781 -11.706 5.560 1.00 0.00 H +HETATM 249 HA5 UNL 1 2.540 -11.423 6.832 1.00 0.00 H +HETATM 250 HA6 UNL 1 3.427 -7.859 7.341 1.00 0.00 H +HETATM 251 HA7 UNL 1 3.998 -9.280 8.264 1.00 0.00 H +HETATM 252 HA8 UNL 1 2.268 -9.159 7.796 1.00 0.00 H +HETATM 253 HA9 UNL 1 1.018 -7.335 6.185 1.00 0.00 H +HETATM 254 HB0 UNL 1 -0.699 -4.498 3.513 1.00 0.00 H +HETATM 255 HB1 UNL 1 -0.544 -4.694 1.069 1.00 0.00 H +HETATM 256 HB2 UNL 1 -4.965 -0.287 -1.207 1.00 0.00 H +HETATM 257 HB3 UNL 1 -4.732 3.349 -0.408 1.00 0.00 H +HETATM 258 HB4 UNL 1 -5.677 1.502 -2.605 1.00 0.00 H +HETATM 259 HB5 UNL 1 -6.605 1.848 -1.163 1.00 0.00 H +HETATM 260 HB6 UNL 1 -7.142 3.213 -3.202 1.00 0.00 H +HETATM 261 HB7 UNL 1 -5.593 4.034 -3.048 1.00 0.00 H +HETATM 262 HB8 UNL 1 -6.245 4.957 -0.835 1.00 0.00 H +HETATM 263 HB9 UNL 1 -7.732 3.981 -0.824 1.00 0.00 H +HETATM 264 HC0 UNL 1 -7.443 6.954 -0.415 1.00 0.00 H +HETATM 265 HC1 UNL 1 -8.959 5.988 -0.334 1.00 0.00 H +HETATM 266 HC2 UNL 1 -8.858 7.417 -1.423 1.00 0.00 H +HETATM 267 HC3 UNL 1 -7.474 7.398 -3.343 1.00 0.00 H +HETATM 268 HC4 UNL 1 -6.022 6.834 -2.443 1.00 0.00 H +HETATM 269 HC5 UNL 1 -6.609 5.926 -3.881 1.00 0.00 H +HETATM 270 HC6 UNL 1 -9.585 6.079 -3.210 1.00 0.00 H +HETATM 271 HC7 UNL 1 -9.610 4.558 -2.250 1.00 0.00 H +HETATM 272 HC8 UNL 1 -8.670 4.654 -3.782 1.00 0.00 H +HETATM 273 HC9 UNL 1 -0.453 4.675 -1.628 1.00 0.00 H +HETATM 274 HD0 UNL 1 -1.955 -5.356 -4.187 1.00 0.00 H +HETATM 275 HD1 UNL 1 -1.179 -4.298 -5.349 1.00 0.00 H +HETATM 276 HD2 UNL 1 0.225 -5.990 -3.239 1.00 0.00 H +HETATM 277 HD3 UNL 1 1.022 -4.753 -4.205 1.00 0.00 H +HETATM 278 HD4 UNL 1 -0.107 -6.079 -6.273 1.00 0.00 H +HETATM 279 HD5 UNL 1 1.506 -6.412 -5.622 1.00 0.00 H +HETATM 280 HD6 UNL 1 -0.371 -8.204 -7.232 1.00 0.00 H +HETATM 281 HD7 UNL 1 0.047 -9.695 -6.318 1.00 0.00 H +HETATM 282 HD8 UNL 1 1.337 -8.522 -6.762 1.00 0.00 H +HETATM 283 HD9 UNL 1 -2.017 -7.568 -5.498 1.00 0.00 H +HETATM 284 HE0 UNL 1 -1.545 -7.635 -3.762 1.00 0.00 H +HETATM 285 HE1 UNL 1 -1.613 -9.140 -4.726 1.00 0.00 H +HETATM 286 HE2 UNL 1 0.773 -8.076 -3.129 1.00 0.00 H +HETATM 287 HE3 UNL 1 0.735 -9.602 -4.059 1.00 0.00 H +HETATM 288 HE4 UNL 1 2.008 -8.380 -4.400 1.00 0.00 H +CONECT 1 2 8 138 145 +CONECT 2 3 39 39 +CONECT 3 4 38 38 +CONECT 4 5 +CONECT 5 6 19 146 +CONECT 6 7 +CONECT 7 8 125 125 +CONECT 8 9 9 +CONECT 9 10 147 +CONECT 10 11 124 124 +CONECT 11 12 126 148 +CONECT 12 13 149 150 +CONECT 13 14 151 152 +CONECT 14 15 153 154 +CONECT 15 16 17 18 +CONECT 16 155 156 157 +CONECT 17 158 159 160 +CONECT 18 161 162 163 +CONECT 19 20 20 37 +CONECT 20 21 164 +CONECT 21 22 23 23 +CONECT 22 113 +CONECT 23 24 165 +CONECT 24 25 37 37 +CONECT 25 26 +CONECT 26 27 27 36 +CONECT 27 28 166 +CONECT 28 29 29 47 +CONECT 29 30 167 +CONECT 30 31 36 36 +CONECT 31 32 168 169 +CONECT 32 33 34 35 +CONECT 33 170 171 172 +CONECT 34 173 174 175 +CONECT 35 176 177 178 +CONECT 36 179 +CONECT 37 180 +CONECT 38 41 181 +CONECT 39 40 182 +CONECT 40 41 41 66 +CONECT 41 42 +CONECT 42 43 +CONECT 43 44 63 183 +CONECT 44 45 45 62 +CONECT 45 46 184 +CONECT 46 47 48 48 +CONECT 48 49 185 +CONECT 49 50 62 62 +CONECT 50 51 +CONECT 51 52 52 61 +CONECT 52 53 186 +CONECT 53 54 54 84 +CONECT 54 55 187 +CONECT 55 56 61 61 +CONECT 56 57 188 189 +CONECT 57 58 59 60 +CONECT 58 190 191 192 +CONECT 59 193 194 195 +CONECT 60 196 197 198 +CONECT 61 199 +CONECT 62 200 +CONECT 63 64 +CONECT 64 65 137 137 +CONECT 65 66 74 74 +CONECT 66 67 201 +CONECT 67 68 202 203 +CONECT 68 69 204 205 +CONECT 69 70 206 207 +CONECT 70 71 72 73 +CONECT 71 208 209 210 +CONECT 72 211 212 213 +CONECT 73 214 215 216 +CONECT 74 75 217 +CONECT 75 76 76 129 +CONECT 76 77 137 +CONECT 77 78 +CONECT 78 79 86 218 +CONECT 79 80 80 85 +CONECT 80 81 219 +CONECT 81 82 82 99 +CONECT 82 83 220 +CONECT 83 84 85 85 +CONECT 85 221 +CONECT 86 87 +CONECT 87 88 128 128 +CONECT 88 89 89 222 +CONECT 89 90 126 +CONECT 90 91 +CONECT 91 92 123 223 +CONECT 92 93 122 122 +CONECT 93 94 94 224 +CONECT 94 95 108 +CONECT 95 96 +CONECT 96 97 97 107 +CONECT 97 98 225 +CONECT 98 99 100 100 +CONECT 100 101 226 +CONECT 101 102 107 107 +CONECT 102 103 227 228 +CONECT 103 104 105 106 +CONECT 104 229 230 231 +CONECT 105 232 233 234 +CONECT 106 235 236 237 +CONECT 107 238 +CONECT 108 109 109 239 +CONECT 109 110 122 +CONECT 110 111 +CONECT 111 112 121 121 +CONECT 112 113 113 240 +CONECT 113 114 +CONECT 114 115 115 241 +CONECT 115 116 121 +CONECT 116 117 242 243 +CONECT 117 118 119 120 +CONECT 118 244 245 246 +CONECT 119 247 248 249 +CONECT 120 250 251 252 +CONECT 121 253 +CONECT 122 254 +CONECT 123 124 +CONECT 124 125 +CONECT 125 255 +CONECT 126 127 127 +CONECT 127 128 256 +CONECT 128 129 +CONECT 129 130 257 +CONECT 130 131 258 259 +CONECT 131 132 260 261 +CONECT 132 133 262 263 +CONECT 133 134 135 136 +CONECT 134 264 265 266 +CONECT 135 267 268 269 +CONECT 136 270 271 272 +CONECT 137 273 +CONECT 138 139 274 275 +CONECT 139 140 276 277 +CONECT 140 141 278 279 +CONECT 141 142 143 144 +CONECT 142 280 281 282 +CONECT 143 283 284 285 +CONECT 144 286 287 288 +END diff --git a/structures_3d/WOQWPKIRLUYEKF-ZAYADXDKSA-F.sdf b/structures_3d/WOQWPKIRLUYEKF-ZAYADXDKSA-F.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8dae835b06c706f03333890a4d82c7ba181acdfb --- /dev/null +++ b/structures_3d/WOQWPKIRLUYEKF-ZAYADXDKSA-F.sdf @@ -0,0 +1,602 @@ + + RDKit 3D + +288308 0 0 0 0 0 0 0 0999 V2000 + -1.3915 -3.4217 -3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5131 -2.1784 -3.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8374 -2.0449 -3.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5977 -3.0196 -2.6638 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1730 -3.2866 -1.3186 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3821 -4.4905 -1.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9055 -4.1731 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7828 -3.6452 -1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0371 -3.1733 -1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3841 -3.1955 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6325 -2.5033 0.4485 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.9636 -2.7475 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5853 -4.1297 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0129 -4.2515 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7660 -5.5119 -0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0391 -6.7954 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0337 -5.5084 1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1395 -5.5282 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3853 -3.4408 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5866 -4.5893 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6183 -4.6325 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8624 -5.7760 2.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4948 -3.5604 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3288 -2.4290 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1489 -1.3538 0.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8494 -0.8352 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5848 0.4836 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3293 1.0649 -1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3765 0.3504 -2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6930 -0.9574 -1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8682 -1.6920 -2.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2566 -1.4574 -1.6947 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2911 -1.8612 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6987 -0.0042 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2741 -2.3229 -2.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8990 -1.5524 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2772 -2.3597 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5290 -0.8529 -3.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1404 -1.0363 -4.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4788 0.1969 -4.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8717 0.2716 -4.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6340 1.4039 -4.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3413 2.3819 -3.1434 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6272 3.0753 -2.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8213 2.3493 -2.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9684 2.9750 -1.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2049 2.3749 -1.9084 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9414 4.3316 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7696 5.0601 -1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7910 6.4241 -1.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5029 6.9260 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3366 6.6150 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0432 7.3010 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9104 8.2982 1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0888 8.6207 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0329 9.6889 1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8175 11.1311 1.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9849 11.2449 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8817 12.0218 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4483 11.6625 1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3696 7.9208 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6318 4.4465 -2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4343 3.3744 -3.6697 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8182 3.1980 -3.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7045 2.2611 -3.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3124 1.3795 -4.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7170 2.1538 -6.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6706 1.3236 -7.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1831 1.9668 -8.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5925 2.7645 -9.5792 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4889 1.8633 -10.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4143 3.8942 -8.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4432 3.3974 -10.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9354 2.0481 -3.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2664 2.7433 -1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3302 3.6684 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5088 4.2828 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1161 3.3809 0.9165 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1374 4.0709 1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6262 3.3593 2.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3681 3.9150 3.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9037 5.1671 3.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4056 5.8820 2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8525 7.1600 2.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6287 5.3593 1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2847 2.9319 1.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6440 1.6553 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4315 0.6697 2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7180 -0.6616 1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4609 -1.5792 2.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2722 -2.3575 2.6597 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4617 -2.5110 3.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4495 -1.4735 4.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6852 -1.5802 6.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7347 -0.6754 7.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7196 0.6741 6.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0898 1.2707 5.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0817 2.6597 5.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9401 3.2238 4.8373 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6738 3.4600 6.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4561 2.8705 7.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2450 3.7157 8.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5771 4.0526 9.9573 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5426 4.9359 10.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2792 4.8213 9.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2975 2.8013 10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4824 1.4679 7.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0717 -2.7259 6.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0917 -3.7594 5.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7488 -4.8932 5.7734 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4921 -5.6689 4.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2288 -5.2024 3.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0429 -6.0975 3.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1434 -7.4380 3.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4296 -7.9135 4.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5522 -9.3507 5.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5962 -9.6633 6.1974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0048 -9.3156 5.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5473 -11.1723 6.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2957 -8.9319 7.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5934 -7.0115 5.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6726 -3.6578 4.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6368 -3.6641 2.1545 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4464 -3.7280 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2510 -4.2801 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3064 -1.0276 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5364 -0.0136 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2319 1.3430 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5171 2.4539 -1.0045 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.8244 2.2531 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3860 3.5361 -2.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0182 4.5082 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7874 5.6755 -2.1112 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3054 6.5840 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9019 6.5245 -3.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0097 5.2012 -2.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1481 3.9444 -2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1166 -4.6595 -4.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1892 -5.4580 -4.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4363 -6.4113 -5.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0624 -7.8827 -5.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2880 -8.6392 -6.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3913 -8.0682 -4.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9669 -8.5332 -4.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3575 -3.1213 -3.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6203 -2.4255 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7197 -2.7051 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8440 -2.9407 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6895 -1.9836 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8400 -2.6374 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5994 -4.2624 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9444 -4.9134 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9836 -4.2742 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6231 -3.3955 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1080 -6.8525 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6797 -7.6466 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8338 -6.7709 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0828 -5.6141 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5206 -4.5646 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6837 -6.3557 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6788 -4.6196 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6868 -6.4182 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9691 -5.5555 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9391 -5.4573 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2986 -3.6057 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8273 1.0509 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9603 0.8447 -2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9493 -1.4282 -3.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6833 -2.7733 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9491 -2.8971 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6388 -1.1920 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3198 -1.7700 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0514 0.6187 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7326 0.0763 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6289 0.2884 -2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2653 -2.0210 -3.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2641 -2.1616 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9775 -3.3709 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1113 -2.5615 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1276 -1.4454 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5891 -0.7908 -3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1970 -1.0975 -4.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9402 1.8961 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8679 1.3042 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8472 4.8273 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6337 5.8964 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6469 8.8268 2.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9829 9.7188 2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0644 9.4174 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9307 12.3023 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9589 10.8291 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1763 10.6947 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8689 11.6549 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7560 11.9595 3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7368 13.0505 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6809 11.0970 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3908 12.7190 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3310 11.5484 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2631 8.1506 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7568 5.0659 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2574 0.9720 -5.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3252 3.0490 -6.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2940 2.5116 -5.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6871 1.0958 -7.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2023 0.3597 -7.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9392 2.6392 -8.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7085 1.1763 -9.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8772 1.0558 -10.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9230 2.4649 -11.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2846 1.4606 -9.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7604 4.5055 -8.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2282 3.4629 -8.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8290 4.4928 -9.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0360 2.5921 -10.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0939 3.9522 -11.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0792 4.0708 -9.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6111 1.2850 -3.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5441 2.5229 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9811 2.3532 3.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6915 5.5869 4.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0111 5.9628 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0351 0.9422 3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5983 -1.8267 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0795 -0.5993 4.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7448 0.6736 5.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6233 4.5425 6.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5018 4.6735 8.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1933 3.2141 8.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7338 5.8471 10.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0756 5.1802 11.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4700 4.3772 10.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4482 4.1706 9.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0980 5.1207 10.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4872 5.7034 9.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2276 2.2335 10.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5282 2.2102 10.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9372 3.1092 11.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0843 0.9700 8.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6170 -2.8339 7.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2058 -4.1495 3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8025 -8.1058 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7926 -9.9899 4.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5825 -9.6926 5.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1989 -9.8274 4.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7114 -9.6504 6.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0796 -8.2319 5.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2873 -11.4036 7.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7809 -11.7064 5.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5405 -11.4233 6.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4274 -7.8586 7.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9981 -9.2797 8.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2676 -9.1594 7.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0177 -7.3350 6.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6990 -4.4980 3.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5444 -4.6937 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9648 -0.2865 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7323 3.3494 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6770 1.5022 -2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6055 1.8479 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1425 3.2134 -3.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5934 4.0336 -3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2449 4.9568 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7324 3.9813 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4430 6.9539 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9595 5.9884 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8579 7.4168 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4736 7.3978 -3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0222 6.8336 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6088 5.9264 -3.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5845 6.0790 -3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6101 4.5582 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6699 4.6536 -3.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4529 4.6754 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9549 -5.3556 -4.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1792 -4.2983 -5.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2251 -5.9896 -3.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0224 -4.7531 -4.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1067 -6.0790 -6.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5064 -6.4122 -5.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3714 -8.2040 -7.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0474 -9.6950 -6.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3371 -8.5218 -6.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0174 -7.5685 -5.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5454 -7.6355 -3.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6127 -9.1396 -4.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7735 -8.0755 -3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7345 -9.6018 -4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0081 -8.3801 -4.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 15 18 1 0 + 5 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 21 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 32 34 1 0 + 32 35 1 0 + 30 36 2 0 + 24 37 2 0 + 3 38 2 0 + 2 39 2 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 2 0 + 45 46 1 0 + 46 47 1 0 + 46 48 2 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 2 0 + 52 53 1 0 + 53 54 2 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 57 59 1 0 + 57 60 1 0 + 55 61 2 0 + 49 62 2 0 + 43 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 70 72 1 0 + 70 73 1 0 + 65 74 2 0 + 74 75 1 0 + 75 76 2 0 + 76 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 2 0 + 80 81 1 0 + 81 82 2 0 + 82 83 1 0 + 83 84 1 0 + 83 85 2 0 + 78 86 1 0 + 86 87 1 0 + 87 88 1 0 + 88 89 2 0 + 89 90 1 0 + 90 91 1 0 + 91 92 1 0 + 92 93 1 0 + 93 94 2 0 + 94 95 1 0 + 95 96 1 0 + 96 97 2 0 + 97 98 1 0 + 98 99 1 0 + 98100 2 0 +100101 1 0 +101102 1 0 +102103 1 0 +103104 1 0 +103105 1 0 +103106 1 0 +101107 2 0 + 94108 1 0 +108109 2 0 +109110 1 0 +110111 1 0 +111112 1 0 +112113 2 0 +113114 1 0 +114115 2 0 +115116 1 0 +116117 1 0 +117118 1 0 +117119 1 0 +117120 1 0 +115121 1 0 +109122 1 0 + 91123 1 0 +123124 1 0 +124125 1 0 + 89126 1 0 +126127 2 0 +127128 1 0 +128129 1 0 +129130 1 0 +130131 1 0 +131132 1 0 +132133 1 0 +133134 1 0 +133135 1 0 +133136 1 0 + 76137 1 0 + 1138 1 0 +138139 1 0 +139140 1 0 +140141 1 0 +141142 1 0 +141143 1 0 +141144 1 0 + 8 1 1 0 +125 7 2 0 +124 10 2 0 +126 11 1 0 + 37 19 1 0 +113 22 1 0 + 36 26 1 0 + 47 28 1 0 + 41 38 1 0 + 66 40 1 0 + 62 44 1 0 + 61 51 1 0 + 84 53 1 0 +137 64 2 0 +129 75 1 0 + 85 79 1 0 + 99 81 1 0 +128 87 2 0 +122 92 2 0 +107 96 1 0 +121111 2 0 + 1145 1 0 + 5146 1 1 + 9147 1 0 + 11148 1 1 + 12149 1 0 + 12150 1 0 + 13151 1 0 + 13152 1 0 + 14153 1 0 + 14154 1 0 + 16155 1 0 + 16156 1 0 + 16157 1 0 + 17158 1 0 + 17159 1 0 + 17160 1 0 + 18161 1 0 + 18162 1 0 + 18163 1 0 + 20164 1 0 + 23165 1 0 + 27166 1 0 + 29167 1 0 + 31168 1 0 + 31169 1 0 + 33170 1 0 + 33171 1 0 + 33172 1 0 + 34173 1 0 + 34174 1 0 + 34175 1 0 + 35176 1 0 + 35177 1 0 + 35178 1 0 + 36179 1 0 + 37180 1 0 + 38181 1 0 + 39182 1 0 + 43183 1 1 + 45184 1 0 + 48185 1 0 + 52186 1 0 + 54187 1 0 + 56188 1 0 + 56189 1 0 + 58190 1 0 + 58191 1 0 + 58192 1 0 + 59193 1 0 + 59194 1 0 + 59195 1 0 + 60196 1 0 + 60197 1 0 + 60198 1 0 + 61199 1 0 + 62200 1 0 + 66201 1 0 + 67202 1 0 + 67203 1 0 + 68204 1 0 + 68205 1 0 + 69206 1 0 + 69207 1 0 + 71208 1 0 + 71209 1 0 + 71210 1 0 + 72211 1 0 + 72212 1 0 + 72213 1 0 + 73214 1 0 + 73215 1 0 + 73216 1 0 + 74217 1 0 + 78218 1 6 + 80219 1 0 + 82220 1 0 + 85221 1 0 + 88222 1 0 + 91223 1 6 + 93224 1 0 + 97225 1 0 +100226 1 0 +102227 1 0 +102228 1 0 +104229 1 0 +104230 1 0 +104231 1 0 +105232 1 0 +105233 1 0 +105234 1 0 +106235 1 0 +106236 1 0 +106237 1 0 +107238 1 0 +108239 1 0 +112240 1 0 +114241 1 0 +116242 1 0 +116243 1 0 +118244 1 0 +118245 1 0 +118246 1 0 +119247 1 0 +119248 1 0 +119249 1 0 +120250 1 0 +120251 1 0 +120252 1 0 +121253 1 0 +122254 1 0 +125255 1 0 +127256 1 0 +129257 1 1 +130258 1 0 +130259 1 0 +131260 1 0 +131261 1 0 +132262 1 0 +132263 1 0 +134264 1 0 +134265 1 0 +134266 1 0 +135267 1 0 +135268 1 0 +135269 1 0 +136270 1 0 +136271 1 0 +136272 1 0 +137273 1 0 +138274 1 0 +138275 1 0 +139276 1 0 +139277 1 0 +140278 1 0 +140279 1 0 +142280 1 0 +142281 1 0 +142282 1 0 +143283 1 0 +143284 1 0 +143285 1 0 +144286 1 0 +144287 1 0 +144288 1 0 +M CHG 8 15 1 32 1 57 1 70 1 103 1 117 1 133 1 141 1 +M END diff --git a/structures_3d/WOQWPKIRLUYEKF-ZAYADXDKSA-F.xyz b/structures_3d/WOQWPKIRLUYEKF-ZAYADXDKSA-F.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ae1dab4a1c0d37d315b7829b199ef930aa2c2ad7 --- /dev/null +++ b/structures_3d/WOQWPKIRLUYEKF-ZAYADXDKSA-F.xyz @@ -0,0 +1,290 @@ +288 + +C -1.391540 -3.421660 -3.400785 +C -0.513097 -2.178380 -3.612044 +C 0.837439 -2.044869 -3.259057 +O 1.597704 -3.019637 -2.663759 +C 1.172954 -3.286642 -1.318645 +O 0.382148 -4.490496 -1.313840 +C -0.905506 -4.173105 -0.990058 +C -1.782845 -3.645226 -1.938102 +C -3.037096 -3.173312 -1.467538 +C -3.384149 -3.195506 -0.099905 +C -4.632487 -2.503341 0.448539 +C -5.963557 -2.747535 -0.319859 +C -6.585336 -4.129679 -0.000392 +C -8.012948 -4.251459 -0.558433 +N -8.766036 -5.511871 -0.103009 +C -8.039101 -6.795358 -0.480968 +C -9.033671 -5.508380 1.404282 +C -10.139461 -5.528180 -0.805898 +C 2.385293 -3.440850 -0.395393 +C 2.586553 -4.589266 0.395221 +C 3.618299 -4.632466 1.338535 +O 3.862415 -5.775980 2.056882 +C 4.494834 -3.560431 1.482087 +C 4.328785 -2.428995 0.686526 +O 5.148927 -1.353776 0.946270 +C 5.849403 -0.835200 -0.119099 +C 5.584847 0.483617 -0.490139 +C 6.329303 1.064914 -1.512764 +C 7.376523 0.350430 -2.111490 +C 7.692993 -0.957378 -1.705145 +C 8.868192 -1.692038 -2.318207 +N 10.256625 -1.457412 -1.694708 +C 10.291086 -1.861224 -0.228385 +C 10.698731 -0.004167 -1.822093 +C 11.274072 -2.322883 -2.453590 +C 6.899033 -1.552441 -0.709463 +C 3.277187 -2.359724 -0.235912 +C 1.529003 -0.852850 -3.518739 +C -1.140440 -1.036276 -4.175305 +C -0.478849 0.196882 -4.384645 +C 0.871749 0.271603 -4.026270 +O 1.633990 1.403859 -4.163587 +C 1.341267 2.381911 -3.143429 +C 2.627186 3.075350 -2.677615 +C 3.821255 2.349304 -2.493196 +C 4.968401 2.975024 -1.983844 +O 6.204904 2.374901 -1.908449 +C 4.941379 4.331599 -1.651300 +C 3.769640 5.060106 -1.821354 +O 3.790993 6.424082 -1.654745 +C 3.502888 6.926010 -0.403037 +C 2.336563 6.614980 0.299451 +C 2.043239 7.300958 1.481253 +C 2.910374 8.298230 1.952353 +C 4.088842 8.620715 1.257350 +C 5.032852 9.688870 1.772122 +N 4.817495 11.131073 1.280957 +C 4.984889 11.244873 -0.227611 +C 5.881687 12.021793 1.942095 +C 3.448254 11.662518 1.676738 +C 4.369619 7.920776 0.072041 +C 2.631824 4.446524 -2.348692 +O 0.434251 3.374353 -3.669721 +C -0.818215 3.197977 -3.152888 +C -1.704493 2.261066 -3.695578 +C -1.312449 1.379543 -4.890424 +C -0.717021 2.153847 -6.108259 +C -0.670604 1.323571 -7.408246 +C 0.183066 1.966842 -8.519976 +N -0.592502 2.764457 -9.579234 +C -1.488892 1.863281 -10.428876 +C -1.414325 3.894205 -8.985743 +C 0.443202 3.397438 -10.536818 +C -2.935389 2.048061 -3.022289 +C -3.266444 2.743253 -1.839379 +C -2.330226 3.668397 -1.354272 +O -2.508780 4.282848 -0.142222 +C -2.116121 3.380913 0.916506 +C -1.137421 4.070876 1.871405 +C -0.626206 3.359327 2.975763 +C 0.368072 3.915044 3.791474 +C 0.903696 5.167138 3.494158 +C 0.405566 5.881974 2.407856 +O 0.852538 7.159970 2.167072 +C -0.628650 5.359310 1.623169 +O -3.284700 2.931945 1.629233 +C -3.643955 1.655345 1.261663 +C -3.431536 0.669670 2.224023 +C -3.718010 -0.661645 1.935546 +O -3.460940 -1.579213 2.924031 +C -2.272218 -2.357488 2.659693 +C -1.461653 -2.511048 3.954058 +C -1.449533 -1.473496 4.911753 +C -0.685158 -1.580185 6.075628 +O -0.734679 -0.675435 7.109925 +C -0.719565 0.674095 6.849257 +C 0.089827 1.270681 5.885889 +C 0.081684 2.659650 5.754724 +O 0.940054 3.223753 4.837319 +C -0.673783 3.459953 6.623120 +C -1.456054 2.870530 7.631733 +C -2.244991 3.715693 8.611065 +N -1.577125 4.052595 9.957276 +C -2.542617 4.935899 10.761282 +C -0.279228 4.821325 9.763656 +C -1.297499 2.801334 10.782036 +C -1.482360 1.467945 7.716257 +C 0.071674 -2.725916 6.303869 +C 0.091690 -3.759377 5.366623 +O 0.748830 -4.893238 5.773436 +C 1.492133 -5.668900 4.916831 +C 2.228782 -5.202419 3.825525 +C 3.042874 -6.097454 3.121163 +C 3.143400 -7.438014 3.537242 +C 2.429565 -7.913530 4.647232 +C 2.552181 -9.350715 5.110722 +N 3.596210 -9.663306 6.197378 +C 5.004841 -9.315556 5.741355 +C 3.547290 -11.172254 6.485723 +C 3.295652 -8.931905 7.499740 +C 1.593352 -7.011506 5.317247 +C -0.672594 -3.657792 4.200770 +O -2.636760 -3.664135 2.154471 +C -2.446399 -3.728030 0.797598 +C -1.250971 -4.280107 0.354752 +C -4.306359 -1.027633 0.711816 +C -4.536373 -0.013629 -0.245368 +C -4.231874 1.342979 0.017907 +C -4.517087 2.453859 -1.004494 +C -5.824385 2.253129 -1.820080 +C -6.386001 3.536111 -2.479870 +C -7.018241 4.508194 -1.468127 +N -7.787437 5.675542 -2.111156 +C -8.305382 6.584038 -0.977716 +C -6.901932 6.524465 -3.014722 +C -9.009673 5.201154 -2.899459 +C -1.148091 3.944403 -2.028587 +C -1.116559 -4.659532 -4.312655 +C 0.189150 -5.457985 -4.189974 +C 0.436297 -6.411310 -5.380000 +N 0.062412 -7.882676 -5.145821 +C 0.287954 -8.639242 -6.474885 +C -1.391307 -8.068233 -4.753807 +C 0.966874 -8.533211 -4.101444 +H -2.357511 -3.121285 -3.840157 +H 0.620275 -2.425460 -0.902121 +H -3.719727 -2.705073 -2.174534 +H -4.843989 -2.940743 1.433853 +H -6.689506 -1.983625 -0.010064 +H -5.839975 -2.637405 -1.402499 +H -6.599361 -4.262363 1.085657 +H -5.944361 -4.913430 -0.418447 +H -7.983638 -4.274183 -1.654386 +H -8.623088 -3.395504 -0.246505 +H -7.108021 -6.852537 0.088842 +H -8.679742 -7.646629 -0.231284 +H -7.833815 -6.770949 -1.554996 +H -8.082837 -5.614065 1.931660 +H -9.520625 -4.564605 1.665430 +H -9.683735 -6.355709 1.643009 +H -10.678791 -4.619577 -0.522613 +H -10.686813 -6.418171 -0.481420 +H -9.969149 -5.555477 -1.886151 +H 1.939060 -5.457289 0.295066 +H 5.298573 -3.605678 2.212148 +H 4.827267 1.050889 0.042016 +H 7.960346 0.844701 -2.888003 +H 8.949263 -1.428171 -3.380765 +H 8.683313 -2.773295 -2.274444 +H 9.949150 -2.897061 -0.146464 +H 9.638794 -1.192016 0.338881 +H 11.319775 -1.769969 0.133784 +H 10.051398 0.618735 -1.199734 +H 11.732569 0.076297 -1.472030 +H 10.628866 0.288397 -2.873700 +H 11.265322 -2.020970 -3.505056 +H 12.264053 -2.161612 -2.016509 +H 10.977497 -3.370888 -2.350852 +H 7.111266 -2.561497 -0.361257 +H 3.127638 -1.445402 -0.804227 +H 2.589131 -0.790802 -3.282706 +H -2.197041 -1.097460 -4.440749 +H 0.940245 1.896076 -2.237133 +H 3.867915 1.304219 -2.785516 +H 5.847160 4.827288 -1.311951 +H 1.633705 5.896391 -0.101891 +H 2.646855 8.826827 2.867679 +H 4.982871 9.718818 2.868499 +H 6.064357 9.417352 1.511856 +H 4.930707 12.302267 -0.504649 +H 5.958945 10.829072 -0.501116 +H 4.176306 10.694722 -0.715771 +H 6.868937 11.654913 1.646193 +H 5.756043 11.959467 3.027064 +H 5.736757 13.050489 1.598747 +H 2.680933 11.097005 1.141570 +H 3.390764 12.718951 1.396759 +H 3.331030 11.548412 2.758308 +H 5.263116 8.150586 -0.507566 +H 1.756805 5.065892 -2.528956 +H -2.257393 0.971965 -5.280247 +H -1.325223 3.048988 -6.282632 +H 0.294016 2.511570 -5.901714 +H -1.687139 1.095773 -7.740529 +H -0.202322 0.359710 -7.173111 +H 0.939158 2.639212 -8.097970 +H 0.708497 1.176290 -9.069896 +H -0.877183 1.055838 -10.841296 +H -1.923046 2.464944 -11.233263 +H -2.284570 1.460560 -9.798309 +H -0.760372 4.505474 -8.357376 +H -2.228150 3.462893 -8.397516 +H -1.828974 4.492832 -9.802623 +H 1.035950 2.592090 -10.980474 +H -0.093884 3.952215 -11.311930 +H 1.079206 4.070758 -9.954643 +H -3.611054 1.284984 -3.403006 +H -1.544100 2.522863 0.520437 +H -0.981091 2.353198 3.180725 +H 1.691493 5.586886 4.113062 +H -1.011088 5.962833 0.802599 +H -3.035085 0.942215 3.197617 +H -1.598288 -1.826656 1.965698 +H -2.079501 -0.599318 4.776145 +H 0.744787 0.673551 5.258857 +H -0.623301 4.542508 6.522426 +H -2.501756 4.673470 8.139939 +H -3.193285 3.214142 8.844376 +H -2.733793 5.847057 10.186760 +H -2.075564 5.180228 11.720077 +H -3.470028 4.377171 10.918002 +H 0.448198 4.170644 9.271077 +H 0.097994 5.120730 10.746390 +H -0.487191 5.703382 9.151003 +H -2.227564 2.233545 10.876521 +H -0.528167 2.210159 10.279082 +H -0.937202 3.109235 11.768563 +H -2.084336 0.970018 8.476277 +H 0.617002 -2.833867 7.239439 +H 2.205772 -4.149527 3.566431 +H 3.802507 -8.105806 2.982718 +H 2.792572 -9.989948 4.251121 +H 1.582543 -9.692559 5.495878 +H 5.198907 -9.827415 4.794296 +H 5.711404 -9.650352 6.507106 +H 5.079614 -8.231882 5.618165 +H 4.287307 -11.403606 7.257700 +H 3.780946 -11.706414 5.560039 +H 2.540494 -11.423258 6.832360 +H 3.427369 -7.858561 7.341249 +H 3.998068 -9.279718 8.263575 +H 2.267573 -9.159363 7.795894 +H 1.017709 -7.335044 6.185049 +H -0.698961 -4.498031 3.513064 +H -0.544443 -4.693738 1.068520 +H -4.964753 -0.286548 -1.206762 +H -4.732259 3.349394 -0.408077 +H -5.676970 1.502203 -2.604792 +H -6.605498 1.847854 -1.162654 +H -7.142488 3.213409 -3.202495 +H -5.593447 4.033554 -3.048437 +H -6.244869 4.956795 -0.834942 +H -7.732410 3.981294 -0.824473 +H -7.442953 6.953891 -0.415387 +H -8.959457 5.988414 -0.334160 +H -8.857875 7.416823 -1.422953 +H -7.473586 7.397846 -3.343064 +H -6.022217 6.833565 -2.442996 +H -6.608821 5.926356 -3.881366 +H -9.584525 6.078985 -3.210100 +H -9.610095 4.558246 -2.249736 +H -8.669854 4.653591 -3.781553 +H -0.452945 4.675406 -1.627614 +H -1.954893 -5.355613 -4.186914 +H -1.179232 -4.298339 -5.349246 +H 0.225145 -5.989585 -3.238893 +H 1.022436 -4.753068 -4.204688 +H -0.106668 -6.079002 -6.272527 +H 1.506414 -6.412230 -5.622178 +H -0.371430 -8.203990 -7.231542 +H 0.047383 -9.694994 -6.318163 +H 1.337130 -8.521778 -6.761549 +H -2.017422 -7.568495 -5.498420 +H -1.545415 -7.635493 -3.762074 +H -1.612686 -9.139610 -4.725568 +H 0.773479 -8.075504 -3.128737 +H 0.734530 -9.601792 -4.058991 +H 2.008065 -8.380095 -4.399541 diff --git a/structures_3d/WPBZJAFLWOPUNV-UHFFFAOYSA-N.pdb b/structures_3d/WPBZJAFLWOPUNV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..38bb873d03f68f5752a8fbb0c76a03afcb98c2f4 --- /dev/null +++ b/structures_3d/WPBZJAFLWOPUNV-UHFFFAOYSA-N.pdb @@ -0,0 +1,73 @@ +HETATM 1 N1 UNL 1 -9.278 0.233 0.046 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -9.853 0.311 1.137 1.00 0.00 O +HETATM 3 O2 UNL 1 -9.834 0.184 -1.058 1.00 0.00 O1- +HETATM 4 C1 UNL 1 -7.806 0.196 0.060 1.00 0.00 C +HETATM 5 C2 UNL 1 -7.119 0.214 1.283 1.00 0.00 C +HETATM 6 C3 UNL 1 -5.718 0.180 1.297 1.00 0.00 C +HETATM 7 C4 UNL 1 -5.009 0.126 0.089 1.00 0.00 C +HETATM 8 C5 UNL 1 -5.695 0.107 -1.134 1.00 0.00 C +HETATM 9 C6 UNL 1 -7.096 0.144 -1.148 1.00 0.00 C +HETATM 10 N2 UNL 1 -3.555 0.090 0.104 1.00 0.00 N1+ +HETATM 11 C7 UNL 1 -2.879 -0.669 -0.796 1.00 0.00 C +HETATM 12 C8 UNL 1 -1.482 -0.715 -0.797 1.00 0.00 C +HETATM 13 C9 UNL 1 -0.739 0.019 0.132 1.00 0.00 C +HETATM 14 C10 UNL 1 -1.462 0.789 1.047 1.00 0.00 C +HETATM 15 C11 UNL 1 -2.860 0.813 1.017 1.00 0.00 C +HETATM 16 C12 UNL 1 0.739 -0.018 0.147 1.00 0.00 C +HETATM 17 C13 UNL 1 1.490 0.215 -1.008 1.00 0.00 C +HETATM 18 C14 UNL 1 2.887 0.177 -0.975 1.00 0.00 C +HETATM 19 N3 UNL 1 3.555 -0.089 0.176 1.00 0.00 N1+ +HETATM 20 C15 UNL 1 2.852 -0.321 1.312 1.00 0.00 C +HETATM 21 C16 UNL 1 1.454 -0.289 1.317 1.00 0.00 C +HETATM 22 C17 UNL 1 5.009 -0.126 0.190 1.00 0.00 C +HETATM 23 C18 UNL 1 5.708 0.376 1.297 1.00 0.00 C +HETATM 24 C19 UNL 1 7.109 0.341 1.311 1.00 0.00 C +HETATM 25 C20 UNL 1 7.806 -0.197 0.219 1.00 0.00 C +HETATM 26 C21 UNL 1 7.105 -0.699 -0.887 1.00 0.00 C +HETATM 27 C22 UNL 1 5.704 -0.663 -0.902 1.00 0.00 C +HETATM 28 N4 UNL 1 9.278 -0.234 0.234 1.00 0.00 N1+ +HETATM 29 O3 UNL 1 9.843 -0.686 -0.769 1.00 0.00 O +HETATM 30 O4 UNL 1 9.844 0.190 1.248 1.00 0.00 O1- +HETATM 31 H1 UNL 1 -7.663 0.245 2.228 1.00 0.00 H +HETATM 32 H2 UNL 1 -5.223 0.158 2.265 1.00 0.00 H +HETATM 33 H3 UNL 1 -5.181 0.104 -2.092 1.00 0.00 H +HETATM 34 H4 UNL 1 -7.622 0.139 -2.104 1.00 0.00 H +HETATM 35 H5 UNL 1 -3.450 -1.276 -1.494 1.00 0.00 H +HETATM 36 H6 UNL 1 -0.986 -1.355 -1.527 1.00 0.00 H +HETATM 37 H7 UNL 1 -0.951 1.404 1.786 1.00 0.00 H +HETATM 38 H8 UNL 1 -3.414 1.449 1.703 1.00 0.00 H +HETATM 39 H9 UNL 1 1.002 0.453 -1.953 1.00 0.00 H +HETATM 40 H10 UNL 1 3.465 0.402 -1.868 1.00 0.00 H +HETATM 41 H11 UNL 1 3.399 -0.575 2.217 1.00 0.00 H +HETATM 42 H12 UNL 1 0.935 -0.502 2.252 1.00 0.00 H +HETATM 43 H13 UNL 1 5.206 0.834 2.146 1.00 0.00 H +HETATM 44 H14 UNL 1 7.646 0.743 2.172 1.00 0.00 H +HETATM 45 H15 UNL 1 7.639 -1.128 -1.737 1.00 0.00 H +HETATM 46 H16 UNL 1 5.198 -1.096 -1.761 1.00 0.00 H +CONECT 1 2 2 3 4 +CONECT 4 5 9 9 +CONECT 5 6 6 31 +CONECT 6 7 32 +CONECT 7 8 8 10 +CONECT 8 9 33 +CONECT 9 34 +CONECT 10 11 11 15 +CONECT 11 12 35 +CONECT 12 13 13 36 +CONECT 13 14 16 +CONECT 14 15 15 37 +CONECT 15 38 +CONECT 16 17 17 21 +CONECT 17 18 39 +CONECT 18 19 19 40 +CONECT 19 20 22 +CONECT 20 21 21 41 +CONECT 21 42 +CONECT 22 23 27 27 +CONECT 23 24 24 43 +CONECT 24 25 44 +CONECT 25 26 26 28 +CONECT 26 27 45 +CONECT 27 46 +CONECT 28 29 29 30 +END diff --git a/structures_3d/WPBZJAFLWOPUNV-UHFFFAOYSA-N.sdf b/structures_3d/WPBZJAFLWOPUNV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..99eaf22314ff245552bf21fdc6dc4b30b9976a45 --- /dev/null +++ b/structures_3d/WPBZJAFLWOPUNV-UHFFFAOYSA-N.sdf @@ -0,0 +1,101 @@ + + RDKit 3D + + 46 49 0 0 0 0 0 0 0 0999 V2000 + -9.2778 0.2334 0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8532 0.3110 1.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8342 0.1843 -1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8064 0.1964 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1188 0.2139 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7175 0.1801 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0089 0.1261 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6947 0.1072 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0959 0.1438 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5550 0.0895 0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8790 -0.6689 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4816 -0.7148 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7385 0.0187 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4625 0.7891 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8601 0.8134 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7385 -0.0185 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4902 0.2146 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8874 0.1769 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5550 -0.0894 0.1757 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8516 -0.3213 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4539 -0.2885 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0089 -0.1261 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7080 0.3756 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1093 0.3413 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8064 -0.1966 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1054 -0.6993 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7042 -0.6629 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2777 -0.2337 0.2339 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8429 -0.6857 -0.7688 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8445 0.1898 1.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6631 0.2454 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2234 0.1579 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1806 0.1041 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6219 0.1392 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4502 -1.2761 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9864 -1.3554 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9505 1.4044 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4141 1.4490 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0018 0.4533 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4652 0.4021 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3991 -0.5748 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9351 -0.5018 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2064 0.8339 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6462 0.7433 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6388 -1.1282 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1975 -1.0957 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 19 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 25 28 1 0 + 28 29 2 0 + 28 30 1 0 + 9 4 2 0 + 15 10 1 0 + 21 16 1 0 + 27 22 2 0 + 5 31 1 0 + 6 32 1 0 + 8 33 1 0 + 9 34 1 0 + 11 35 1 0 + 12 36 1 0 + 14 37 1 0 + 15 38 1 0 + 17 39 1 0 + 18 40 1 0 + 20 41 1 0 + 21 42 1 0 + 23 43 1 0 + 24 44 1 0 + 26 45 1 0 + 27 46 1 0 +M CHG 6 1 1 3 -1 10 1 19 1 28 1 30 -1 +M END diff --git a/structures_3d/WPBZJAFLWOPUNV-UHFFFAOYSA-N.xyz b/structures_3d/WPBZJAFLWOPUNV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4ba09e7d61659835a6d6078e4bc67a5f1fadfe8c --- /dev/null +++ b/structures_3d/WPBZJAFLWOPUNV-UHFFFAOYSA-N.xyz @@ -0,0 +1,48 @@ +46 + +N -9.277765 0.233423 0.045547 +O -9.853231 0.311020 1.137307 +O -9.834176 0.184313 -1.057682 +C -7.806369 0.196405 0.060456 +C -7.118776 0.213920 1.282895 +C -5.717509 0.180056 1.297432 +C -5.008910 0.126076 0.088799 +C -5.694708 0.107172 -1.133965 +C -7.095913 0.143760 -1.147822 +N -3.555008 0.089531 0.103523 +C -2.878975 -0.668858 -0.795656 +C -1.481628 -0.714824 -0.797253 +C -0.738528 0.018694 0.132073 +C -1.462494 0.789120 1.046521 +C -2.860066 0.813448 1.016589 +C 0.738525 -0.018485 0.147072 +C 1.490205 0.214626 -1.008147 +C 2.887410 0.176946 -0.974998 +N 3.555010 -0.089427 0.175679 +C 2.851625 -0.321258 1.312431 +C 1.453913 -0.288540 1.317194 +C 5.008912 -0.126073 0.190449 +C 5.708027 0.375624 1.297421 +C 7.109293 0.341327 1.310763 +C 7.806366 -0.196617 0.218903 +C 7.105405 -0.699279 -0.887185 +C 5.704210 -0.662900 -0.902351 +N 9.277750 -0.233715 0.233866 +O 9.842898 -0.685714 -0.768836 +O 9.844459 0.189771 1.248069 +H -7.663124 0.245415 2.228250 +H -5.223365 0.157854 2.265475 +H -5.180568 0.104074 -2.091797 +H -7.621903 0.139200 -2.104022 +H -3.450245 -1.276130 -1.493950 +H -0.986371 -1.355441 -1.526967 +H -0.950545 1.404399 1.786451 +H -3.414122 1.449014 1.703488 +H 1.001839 0.453289 -1.952971 +H 3.465227 0.402113 -1.868406 +H 3.399116 -0.574775 2.217269 +H 0.935075 -0.501841 2.251787 +H 5.206446 0.833910 2.146058 +H 7.646249 0.743292 2.171641 +H 7.638808 -1.128206 -1.737190 +H 5.197532 -1.095708 -1.761265 diff --git a/structures_3d/WPWFMRDPTDEJJA-UHFFFAOYSA-N.pdb b/structures_3d/WPWFMRDPTDEJJA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c5e7751d953e56569df2e9ca3474949f4c61ae2a --- /dev/null +++ b/structures_3d/WPWFMRDPTDEJJA-UHFFFAOYSA-N.pdb @@ -0,0 +1,147 @@ +HETATM 1 O1 UNL 1 -1.547 4.849 0.269 1.00 0.00 O +HETATM 2 C1 UNL 1 -1.334 5.299 1.601 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.199 4.109 2.552 1.00 0.00 C +HETATM 4 N1 UNL 1 -0.008 3.290 2.178 1.00 0.00 N1+ +HETATM 5 C3 UNL 1 1.198 3.661 2.669 1.00 0.00 C +HETATM 6 C4 UNL 1 2.353 2.952 2.367 1.00 0.00 C +HETATM 7 C5 UNL 1 2.282 1.835 1.540 1.00 0.00 C +HETATM 8 C6 UNL 1 1.035 1.450 1.055 1.00 0.00 C +HETATM 9 C7 UNL 1 -0.110 2.192 1.376 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.407 1.768 0.842 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.216 0.833 1.381 1.00 0.00 C +HETATM 12 C10 UNL 1 -3.500 0.568 0.730 1.00 0.00 C +HETATM 13 C11 UNL 1 -4.448 -0.295 1.141 1.00 0.00 C +HETATM 14 C12 UNL 1 -5.704 -0.460 0.431 1.00 0.00 C +HETATM 15 C13 UNL 1 -6.725 -1.292 0.734 1.00 0.00 C +HETATM 16 C14 UNL 1 -7.914 -1.259 -0.130 1.00 0.00 C +HETATM 17 C15 UNL 1 -9.014 -2.021 -0.015 1.00 0.00 C +HETATM 18 C16 UNL 1 -10.221 -2.019 -0.859 1.00 0.00 C +HETATM 19 C17 UNL 1 -11.409 -2.378 -0.298 1.00 0.00 C +HETATM 20 C18 UNL 1 -11.591 -2.700 1.170 1.00 0.00 C +HETATM 21 C19 UNL 1 -12.706 -2.500 -1.073 1.00 0.00 C +HETATM 22 C20 UNL 1 -12.654 -1.969 -2.497 1.00 0.00 C +HETATM 23 C21 UNL 1 -11.331 -2.338 -3.142 1.00 0.00 C +HETATM 24 C22 UNL 1 -10.113 -1.729 -2.381 1.00 0.00 C +HETATM 25 C23 UNL 1 -10.093 -0.205 -2.645 1.00 0.00 C +HETATM 26 C24 UNL 1 -8.871 -2.378 -3.040 1.00 0.00 C +HETATM 27 C25 UNL 1 -6.743 -2.255 1.898 1.00 0.00 C +HETATM 28 C26 UNL 1 -1.885 0.057 2.632 1.00 0.00 C +HETATM 29 C27 UNL 1 3.470 1.038 1.219 1.00 0.00 C +HETATM 30 C28 UNL 1 4.627 1.583 0.806 1.00 0.00 C +HETATM 31 C29 UNL 1 5.805 0.789 0.521 1.00 0.00 C +HETATM 32 C30 UNL 1 7.023 1.233 0.137 1.00 0.00 C +HETATM 33 C31 UNL 1 8.082 0.246 -0.102 1.00 0.00 C +HETATM 34 C32 UNL 1 9.291 0.488 -0.636 1.00 0.00 C +HETATM 35 C33 UNL 1 10.327 -0.532 -0.820 1.00 0.00 C +HETATM 36 C34 UNL 1 10.161 -1.594 -1.648 1.00 0.00 C +HETATM 37 C35 UNL 1 8.933 -1.860 -2.486 1.00 0.00 C +HETATM 38 C36 UNL 1 11.231 -2.651 -1.843 1.00 0.00 C +HETATM 39 C37 UNL 1 12.606 -2.265 -1.313 1.00 0.00 C +HETATM 40 C38 UNL 1 12.483 -1.596 0.045 1.00 0.00 C +HETATM 41 C39 UNL 1 11.627 -0.301 -0.016 1.00 0.00 C +HETATM 42 C40 UNL 1 11.347 0.108 1.452 1.00 0.00 C +HETATM 43 C41 UNL 1 12.449 0.825 -0.684 1.00 0.00 C +HETATM 44 C42 UNL 1 7.387 2.686 -0.057 1.00 0.00 C +HETATM 45 H1 UNL 1 -1.816 5.619 -0.270 1.00 0.00 H +HETATM 46 H2 UNL 1 -2.187 5.917 1.902 1.00 0.00 H +HETATM 47 H3 UNL 1 -0.431 5.919 1.610 1.00 0.00 H +HETATM 48 H4 UNL 1 -2.090 3.476 2.536 1.00 0.00 H +HETATM 49 H5 UNL 1 -1.057 4.448 3.584 1.00 0.00 H +HETATM 50 H6 UNL 1 1.232 4.534 3.316 1.00 0.00 H +HETATM 51 H7 UNL 1 3.303 3.274 2.792 1.00 0.00 H +HETATM 52 H8 UNL 1 0.948 0.574 0.409 1.00 0.00 H +HETATM 53 H9 UNL 1 -1.696 2.295 -0.066 1.00 0.00 H +HETATM 54 H10 UNL 1 -3.699 1.145 -0.175 1.00 0.00 H +HETATM 55 H11 UNL 1 -4.300 -0.889 2.034 1.00 0.00 H +HETATM 56 H12 UNL 1 -5.811 0.181 -0.445 1.00 0.00 H +HETATM 57 H13 UNL 1 -7.871 -0.522 -0.927 1.00 0.00 H +HETATM 58 H14 UNL 1 -9.055 -2.736 0.806 1.00 0.00 H +HETATM 59 H15 UNL 1 -11.282 -3.730 1.373 1.00 0.00 H +HETATM 60 H16 UNL 1 -11.026 -2.020 1.814 1.00 0.00 H +HETATM 61 H17 UNL 1 -12.640 -2.603 1.474 1.00 0.00 H +HETATM 62 H18 UNL 1 -12.982 -3.563 -1.099 1.00 0.00 H +HETATM 63 H19 UNL 1 -13.512 -1.973 -0.545 1.00 0.00 H +HETATM 64 H20 UNL 1 -13.484 -2.388 -3.075 1.00 0.00 H +HETATM 65 H21 UNL 1 -12.795 -0.882 -2.495 1.00 0.00 H +HETATM 66 H22 UNL 1 -11.245 -3.434 -3.170 1.00 0.00 H +HETATM 67 H23 UNL 1 -11.336 -2.004 -4.188 1.00 0.00 H +HETATM 68 H24 UNL 1 -10.897 0.314 -2.109 1.00 0.00 H +HETATM 69 H25 UNL 1 -10.214 0.012 -3.714 1.00 0.00 H +HETATM 70 H26 UNL 1 -9.153 0.265 -2.342 1.00 0.00 H +HETATM 71 H27 UNL 1 -8.811 -3.446 -2.803 1.00 0.00 H +HETATM 72 H28 UNL 1 -7.934 -1.913 -2.729 1.00 0.00 H +HETATM 73 H29 UNL 1 -8.913 -2.280 -4.130 1.00 0.00 H +HETATM 74 H30 UNL 1 -6.868 -3.286 1.551 1.00 0.00 H +HETATM 75 H31 UNL 1 -5.828 -2.242 2.496 1.00 0.00 H +HETATM 76 H32 UNL 1 -7.567 -2.012 2.579 1.00 0.00 H +HETATM 77 H33 UNL 1 -1.845 -1.018 2.421 1.00 0.00 H +HETATM 78 H34 UNL 1 -2.632 0.237 3.412 1.00 0.00 H +HETATM 79 H35 UNL 1 -0.918 0.329 3.061 1.00 0.00 H +HETATM 80 H36 UNL 1 3.374 -0.038 1.339 1.00 0.00 H +HETATM 81 H37 UNL 1 4.696 2.655 0.666 1.00 0.00 H +HETATM 82 H38 UNL 1 5.666 -0.285 0.644 1.00 0.00 H +HETATM 83 H39 UNL 1 7.848 -0.785 0.166 1.00 0.00 H +HETATM 84 H40 UNL 1 9.592 1.496 -0.914 1.00 0.00 H +HETATM 85 H41 UNL 1 9.220 -2.089 -3.518 1.00 0.00 H +HETATM 86 H42 UNL 1 8.246 -1.012 -2.541 1.00 0.00 H +HETATM 87 H43 UNL 1 8.389 -2.720 -2.082 1.00 0.00 H +HETATM 88 H44 UNL 1 10.895 -3.571 -1.347 1.00 0.00 H +HETATM 89 H45 UNL 1 11.335 -2.886 -2.910 1.00 0.00 H +HETATM 90 H46 UNL 1 13.233 -3.158 -1.234 1.00 0.00 H +HETATM 91 H47 UNL 1 13.108 -1.596 -2.024 1.00 0.00 H +HETATM 92 H48 UNL 1 13.487 -1.375 0.434 1.00 0.00 H +HETATM 93 H49 UNL 1 12.033 -2.310 0.749 1.00 0.00 H +HETATM 94 H50 UNL 1 10.710 -0.624 1.960 1.00 0.00 H +HETATM 95 H51 UNL 1 10.851 1.084 1.520 1.00 0.00 H +HETATM 96 H52 UNL 1 12.279 0.184 2.025 1.00 0.00 H +HETATM 97 H53 UNL 1 13.446 0.902 -0.233 1.00 0.00 H +HETATM 98 H54 UNL 1 11.964 1.802 -0.571 1.00 0.00 H +HETATM 99 H55 UNL 1 12.586 0.649 -1.756 1.00 0.00 H +HETATM 100 H56 UNL 1 7.589 2.894 -1.115 1.00 0.00 H +HETATM 101 H57 UNL 1 8.281 2.939 0.528 1.00 0.00 H +HETATM 102 H58 UNL 1 6.608 3.383 0.265 1.00 0.00 H +CONECT 1 2 45 +CONECT 2 3 46 47 +CONECT 3 4 48 49 +CONECT 4 5 5 9 +CONECT 5 6 50 +CONECT 6 7 7 51 +CONECT 7 8 29 +CONECT 8 9 9 52 +CONECT 9 10 +CONECT 10 11 11 53 +CONECT 11 12 28 +CONECT 12 13 13 54 +CONECT 13 14 55 +CONECT 14 15 15 56 +CONECT 15 16 27 +CONECT 16 17 17 57 +CONECT 17 18 58 +CONECT 18 19 19 24 +CONECT 19 20 21 +CONECT 20 59 60 61 +CONECT 21 22 62 63 +CONECT 22 23 64 65 +CONECT 23 24 66 67 +CONECT 24 25 26 +CONECT 25 68 69 70 +CONECT 26 71 72 73 +CONECT 27 74 75 76 +CONECT 28 77 78 79 +CONECT 29 30 30 80 +CONECT 30 31 81 +CONECT 31 32 32 82 +CONECT 32 33 44 +CONECT 33 34 34 83 +CONECT 34 35 84 +CONECT 35 36 36 41 +CONECT 36 37 38 +CONECT 37 85 86 87 +CONECT 38 39 88 89 +CONECT 39 40 90 91 +CONECT 40 41 92 93 +CONECT 41 42 43 +CONECT 42 94 95 96 +CONECT 43 97 98 99 +CONECT 44 100 101 102 +END diff --git a/structures_3d/WPWFMRDPTDEJJA-UHFFFAOYSA-N.sdf b/structures_3d/WPWFMRDPTDEJJA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cbaabe988b9df656d527dcc0bd837bba20746a89 --- /dev/null +++ b/structures_3d/WPWFMRDPTDEJJA-UHFFFAOYSA-N.sdf @@ -0,0 +1,212 @@ + + RDKit 3D + +102104 0 0 0 0 0 0 0 0999 V2000 + -1.5471 4.8493 0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3338 5.2991 1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1991 4.1090 2.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0081 3.2900 2.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1984 3.6611 2.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3530 2.9525 2.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2815 1.8346 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0349 1.4501 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1105 2.1924 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4066 1.7684 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2158 0.8332 1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5004 0.5682 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4479 -0.2946 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7038 -0.4600 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7251 -1.2920 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9141 -1.2587 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0138 -2.0211 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2208 -2.0191 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4086 -2.3776 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.5914 -2.6999 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7057 -2.5000 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.6539 -1.9694 -2.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3308 -2.3381 -3.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1127 -1.7288 -2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0931 -0.2046 -2.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8705 -2.3780 -3.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7429 -2.2552 1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8848 0.0565 2.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4700 1.0380 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6274 1.5830 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8046 0.7890 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0227 1.2333 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0821 0.2461 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2914 0.4881 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3265 -0.5318 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1614 -1.5937 -1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9326 -1.8599 -2.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2305 -2.6508 -1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6061 -2.2652 -1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4834 -1.5955 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6272 -0.3010 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3472 0.1080 1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4495 0.8250 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3867 2.6863 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8161 5.6190 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1865 5.9167 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4308 5.9185 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0901 3.4762 2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0573 4.4479 3.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2316 4.5341 3.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3031 3.2740 2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9479 0.5736 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6955 2.2948 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6993 1.1446 -0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2996 -0.8889 2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8108 0.1813 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8715 -0.5222 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0547 -2.7355 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2817 -3.7302 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0263 -2.0197 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.6401 -2.6032 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9819 -3.5630 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.5117 -1.9731 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.4837 -2.3877 -3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7945 -0.8824 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2451 -3.4343 -3.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3364 -2.0043 -4.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8973 0.3141 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2142 0.0123 -3.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1533 0.2652 -2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8112 -3.4460 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9336 -1.9129 -2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9126 -2.2801 -4.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8677 -3.2861 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8281 -2.2422 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5675 -2.0125 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8447 -1.0175 2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6315 0.2375 3.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9176 0.3290 3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3737 -0.0377 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6960 2.6548 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6657 -0.2855 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8479 -0.7852 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5922 1.4960 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2197 -2.0888 -3.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2460 -1.0118 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3886 -2.7203 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8954 -3.5709 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3354 -2.8855 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2335 -3.1584 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1076 -1.5963 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4868 -1.3746 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0326 -2.3101 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7100 -0.6240 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8514 1.0840 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2785 0.1843 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4461 0.9015 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9644 1.8020 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5862 0.6487 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5890 2.8939 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2808 2.9387 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6075 3.3826 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 24 26 1 0 + 15 27 1 0 + 11 28 1 0 + 7 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 36 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 41 43 1 0 + 32 44 1 0 + 9 4 1 0 + 24 18 1 0 + 41 35 1 0 + 1 45 1 0 + 2 46 1 0 + 2 47 1 0 + 3 48 1 0 + 3 49 1 0 + 5 50 1 0 + 6 51 1 0 + 8 52 1 0 + 10 53 1 0 + 12 54 1 0 + 13 55 1 0 + 14 56 1 0 + 16 57 1 0 + 17 58 1 0 + 20 59 1 0 + 20 60 1 0 + 20 61 1 0 + 21 62 1 0 + 21 63 1 0 + 22 64 1 0 + 22 65 1 0 + 23 66 1 0 + 23 67 1 0 + 25 68 1 0 + 25 69 1 0 + 25 70 1 0 + 26 71 1 0 + 26 72 1 0 + 26 73 1 0 + 27 74 1 0 + 27 75 1 0 + 27 76 1 0 + 28 77 1 0 + 28 78 1 0 + 28 79 1 0 + 29 80 1 0 + 30 81 1 0 + 31 82 1 0 + 33 83 1 0 + 34 84 1 0 + 37 85 1 0 + 37 86 1 0 + 37 87 1 0 + 38 88 1 0 + 38 89 1 0 + 39 90 1 0 + 39 91 1 0 + 40 92 1 0 + 40 93 1 0 + 42 94 1 0 + 42 95 1 0 + 42 96 1 0 + 43 97 1 0 + 43 98 1 0 + 43 99 1 0 + 44100 1 0 + 44101 1 0 + 44102 1 0 +M CHG 1 4 1 +M END diff --git a/structures_3d/WPWFMRDPTDEJJA-UHFFFAOYSA-N.xyz b/structures_3d/WPWFMRDPTDEJJA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e7b2526f6fc5199e6af07143341e475b2f927259 --- /dev/null +++ b/structures_3d/WPWFMRDPTDEJJA-UHFFFAOYSA-N.xyz @@ -0,0 +1,104 @@ +102 + +O -1.547121 4.849269 0.268674 +C -1.333808 5.299095 1.601267 +C -1.199142 4.108999 2.551529 +N -0.008079 3.289999 2.177962 +C 1.198447 3.661083 2.669488 +C 2.352980 2.952451 2.367478 +C 2.281534 1.834580 1.540313 +C 1.034882 1.450128 1.054689 +C -0.110455 2.192390 1.376071 +C -1.406615 1.768369 0.841519 +C -2.215839 0.833200 1.380883 +C -3.500436 0.568238 0.730463 +C -4.447907 -0.294643 1.140529 +C -5.703841 -0.459988 0.431076 +C -6.725066 -1.291953 0.733844 +C -7.914074 -1.258660 -0.130138 +C -9.013842 -2.021129 -0.014881 +C -10.220765 -2.019116 -0.859123 +C -11.408595 -2.377631 -0.297915 +C -11.591368 -2.699862 1.170222 +C -12.705749 -2.499999 -1.073288 +C -12.653945 -1.969431 -2.496699 +C -11.330764 -2.338061 -3.141665 +C -10.112655 -1.728824 -2.381482 +C -10.093104 -0.204595 -2.644756 +C -8.870506 -2.377991 -3.039840 +C -6.742918 -2.255236 1.898437 +C -1.884759 0.056513 2.631566 +C 3.469979 1.037954 1.219272 +C 4.627355 1.582993 0.806077 +C 5.804607 0.788967 0.521289 +C 7.022671 1.233283 0.136558 +C 8.082067 0.246149 -0.102337 +C 9.291418 0.488097 -0.635956 +C 10.326516 -0.531845 -0.820010 +C 10.161365 -1.593690 -1.648010 +C 8.932550 -1.859863 -2.485617 +C 11.230502 -2.650791 -1.842821 +C 12.606073 -2.265150 -1.313400 +C 12.483373 -1.595541 0.045442 +C 11.627154 -0.301009 -0.015527 +C 11.347182 0.108038 1.452102 +C 12.449453 0.824958 -0.683991 +C 7.386688 2.686297 -0.057140 +H -1.816115 5.619044 -0.270354 +H -2.186541 5.916711 1.902003 +H -0.430781 5.918504 1.610406 +H -2.090088 3.476228 2.536160 +H -1.057286 4.447853 3.583999 +H 1.231595 4.534138 3.315853 +H 3.303079 3.274040 2.791669 +H 0.947937 0.573594 0.409491 +H -1.695533 2.294827 -0.065898 +H -3.699345 1.144556 -0.174833 +H -4.299610 -0.888886 2.033935 +H -5.810835 0.181341 -0.444656 +H -7.871498 -0.522166 -0.926917 +H -9.054681 -2.735518 0.806409 +H -11.281737 -3.730248 1.373093 +H -11.026298 -2.019691 1.813813 +H -12.640115 -2.603226 1.473892 +H -12.981852 -3.562980 -1.099060 +H -13.511740 -1.973115 -0.544507 +H -13.483690 -2.387662 -3.075447 +H -12.794544 -0.882389 -2.495033 +H -11.245099 -3.434343 -3.170493 +H -11.336429 -2.004339 -4.187792 +H -10.897290 0.314132 -2.109345 +H -10.214210 0.012257 -3.713875 +H -9.153266 0.265222 -2.342358 +H -8.811189 -3.446021 -2.803144 +H -7.933646 -1.912887 -2.728605 +H -8.912563 -2.280146 -4.130478 +H -6.867700 -3.286055 1.550637 +H -5.828092 -2.242220 2.495955 +H -7.567491 -2.012455 2.578993 +H -1.844704 -1.017517 2.420754 +H -2.631543 0.237485 3.411949 +H -0.917587 0.329042 3.060618 +H 3.373652 -0.037688 1.339342 +H 4.695955 2.654822 0.665970 +H 5.665714 -0.285462 0.643793 +H 7.847862 -0.785157 0.166315 +H 9.592178 1.496043 -0.914173 +H 9.219671 -2.088780 -3.517729 +H 8.246014 -1.011814 -2.541183 +H 8.388627 -2.720254 -2.081952 +H 10.895447 -3.570925 -1.346999 +H 11.335412 -2.885507 -2.909609 +H 13.233490 -3.158429 -1.233730 +H 13.107589 -1.596341 -2.024161 +H 13.486786 -1.374631 0.433700 +H 12.032637 -2.310080 0.748503 +H 10.709960 -0.624015 1.960007 +H 10.851418 1.083984 1.520003 +H 12.278524 0.184284 2.024859 +H 13.446105 0.901502 -0.232904 +H 11.964426 1.801964 -0.570924 +H 12.586187 0.648743 -1.756081 +H 7.589026 2.893867 -1.115075 +H 8.280829 2.938740 0.527688 +H 6.607532 3.382582 0.265353 diff --git a/structures_3d/WPWXHJFQOFOBAC-UHFFFAOYSA-N.pdb b/structures_3d/WPWXHJFQOFOBAC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a3bf3689b387d8e774da3f6c0ab676f9ac66f2de --- /dev/null +++ b/structures_3d/WPWXHJFQOFOBAC-UHFFFAOYSA-N.pdb @@ -0,0 +1,9 @@ +HETATM 1 O1 UNL 1 1.838 -0.147 -0.198 1.00 0.00 O1- +HETATM 2 RE1 UNL 1 -0.046 0.002 -0.009 1.00 0.00 RE +HETATM 3 O2 UNL 1 -0.561 1.510 -0.573 1.00 0.00 O +HETATM 4 O3 UNL 1 -0.395 -0.136 1.647 1.00 0.00 O +HETATM 5 O4 UNL 1 -0.836 -1.230 -0.867 1.00 0.00 O +CONECT 1 2 +CONECT 2 3 3 4 4 +CONECT 2 5 5 +END diff --git a/structures_3d/WPWXHJFQOFOBAC-UHFFFAOYSA-N.sdf b/structures_3d/WPWXHJFQOFOBAC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..59e2875cffe8d755db89d8e71756fbc40c19963f --- /dev/null +++ b/structures_3d/WPWXHJFQOFOBAC-UHFFFAOYSA-N.sdf @@ -0,0 +1,15 @@ + + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 1.8384 -0.1468 -0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0457 0.0024 -0.0092 Re 0 0 0 0 0 7 0 0 0 0 0 0 + -0.5608 1.5097 -0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3953 -0.1356 1.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8365 -1.2296 -0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 2 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/WPWXHJFQOFOBAC-UHFFFAOYSA-N.xyz b/structures_3d/WPWXHJFQOFOBAC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1fa8119effa8c0cb06f9ea51d06280c0604c6257 --- /dev/null +++ b/structures_3d/WPWXHJFQOFOBAC-UHFFFAOYSA-N.xyz @@ -0,0 +1,7 @@ +5 + +O 1.838385 -0.146827 -0.197764 +Re -0.045736 0.002369 -0.009165 +O -0.560844 1.509726 -0.573263 +O -0.395334 -0.135647 1.647254 +O -0.836471 -1.229622 -0.867061 diff --git a/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-M.pdb b/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d6fcc7bc3ff90cb424a146efa4d2263977f00b52 --- /dev/null +++ b/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-M.pdb @@ -0,0 +1,22 @@ +HETATM 1 C1 UNL 1 -1.932 -0.026 0.113 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.252 1.190 0.057 1.00 0.00 C +HETATM 3 C3 UNL 1 0.143 1.207 -0.024 1.00 0.00 C +HETATM 4 C4 UNL 1 0.881 0.012 -0.052 1.00 0.00 C +HETATM 5 C5 UNL 1 0.177 -1.203 0.006 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.218 -1.223 0.087 1.00 0.00 C +HETATM 7 C7 UNL 1 2.395 0.032 -0.140 1.00 0.00 C +HETATM 8 O1 UNL 1 2.991 -1.092 -0.160 1.00 0.00 O +HETATM 9 O2 UNL 1 2.959 1.171 -0.188 1.00 0.00 O1- +HETATM 10 H1 UNL 1 -3.015 -0.040 0.177 1.00 0.00 H +HETATM 11 H2 UNL 1 -1.799 2.127 0.077 1.00 0.00 H +HETATM 12 H3 UNL 1 0.675 2.156 -0.068 1.00 0.00 H +HETATM 13 H4 UNL 1 0.735 -2.137 -0.015 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.739 -2.174 0.130 1.00 0.00 H +CONECT 1 2 2 6 10 +CONECT 2 3 11 +CONECT 3 4 4 12 +CONECT 4 5 7 +CONECT 5 6 6 13 +CONECT 6 14 +CONECT 7 8 8 9 +END diff --git a/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-M.sdf b/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8277a71e5c78ba9604942addcfd2bc2a7b1345f3 --- /dev/null +++ b/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-M.sdf @@ -0,0 +1,34 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + -1.9319 -0.0258 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2519 1.1896 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1428 1.2069 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8806 0.0117 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1767 -1.2026 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2180 -1.2225 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3952 0.0320 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9906 -1.0921 -0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9587 1.1714 -0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0151 -0.0402 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7990 2.1267 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6747 2.1562 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7351 -2.1374 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7385 -2.1739 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 1 1 0 + 1 10 1 0 + 2 11 1 0 + 3 12 1 0 + 5 13 1 0 + 6 14 1 0 +M CHG 1 9 -1 +M END diff --git a/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-M.xyz b/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d7e16075322b8e431a2d7d4c5273abcf82306d15 --- /dev/null +++ b/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-M.xyz @@ -0,0 +1,16 @@ +14 + +C -1.931874 -0.025771 0.113096 +C -1.251894 1.189583 0.057311 +C 0.142834 1.206874 -0.024278 +C 0.880627 0.011748 -0.051501 +C 0.176728 -1.202610 0.005612 +C -1.217962 -1.222531 0.087249 +C 2.395184 0.031953 -0.140173 +O 2.990568 -1.092067 -0.160066 +O 2.958728 1.171434 -0.188148 +H -3.015080 -0.040227 0.176501 +H -1.799043 2.126707 0.076782 +H 0.674670 2.156160 -0.067896 +H 0.735063 -2.137355 -0.014640 +H -1.738548 -2.173899 0.130150 diff --git a/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-N.pdb b/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ff20eabf7bc98a9314307a74a9c31a58a002263 --- /dev/null +++ b/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-N.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 -2.163 0.186 0.226 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.347 1.299 0.025 1.00 0.00 C +HETATM 3 C3 UNL 1 0.033 1.139 -0.115 1.00 0.00 C +HETATM 4 C4 UNL 1 0.600 -0.141 -0.054 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.224 -1.255 0.148 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.604 -1.090 0.287 1.00 0.00 C +HETATM 7 C7 UNL 1 2.059 -0.363 -0.197 1.00 0.00 C +HETATM 8 O1 UNL 1 2.624 -1.440 -0.155 1.00 0.00 O +HETATM 9 O2 UNL 1 2.747 0.777 -0.386 1.00 0.00 O +HETATM 10 H1 UNL 1 -3.238 0.313 0.335 1.00 0.00 H +HETATM 11 H2 UNL 1 -1.785 2.293 -0.023 1.00 0.00 H +HETATM 12 H3 UNL 1 0.657 2.016 -0.271 1.00 0.00 H +HETATM 13 H4 UNL 1 0.205 -2.254 0.197 1.00 0.00 H +HETATM 14 H5 UNL 1 -2.241 -1.957 0.444 1.00 0.00 H +HETATM 15 H6 UNL 1 3.677 0.478 -0.461 1.00 0.00 H +CONECT 1 2 2 6 10 +CONECT 2 3 11 +CONECT 3 4 4 12 +CONECT 4 5 7 +CONECT 5 6 6 13 +CONECT 6 14 +CONECT 7 8 8 9 +CONECT 9 15 +END diff --git a/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-N.sdf b/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..741cd7b4b37ddafccd6e0408482fa61da16b298a --- /dev/null +++ b/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-N.sdf @@ -0,0 +1,35 @@ + + RDKit 3D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + -2.1633 0.1858 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3470 1.2991 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0334 1.1387 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6001 -0.1407 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2245 -1.2549 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6039 -1.0903 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0591 -0.3632 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6244 -1.4404 -0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7468 0.7772 -0.3857 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2378 0.3131 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7854 2.2929 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6569 2.0155 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2051 -2.2536 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2410 -1.9572 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6770 0.4780 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 1 1 0 + 1 10 1 0 + 2 11 1 0 + 3 12 1 0 + 5 13 1 0 + 6 14 1 0 + 9 15 1 0 +M END diff --git a/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-N.xyz b/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..26b03f868805faff065358e9ab29b939e8ac8139 --- /dev/null +++ b/structures_3d/WPYMKLBDIGXBTP-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +C -2.163339 0.185804 0.225822 +C -1.347017 1.299058 0.025001 +C 0.033423 1.138683 -0.115011 +C 0.600128 -0.140665 -0.053939 +C -0.224482 -1.254859 0.147904 +C -1.603867 -1.090276 0.287392 +C 2.059124 -0.363211 -0.196737 +O 2.624423 -1.440418 -0.155259 +O 2.746814 0.777195 -0.385695 +H -3.237811 0.313087 0.334563 +H -1.785386 2.292917 -0.022658 +H 0.656939 2.015519 -0.270986 +H 0.205053 -2.253576 0.197026 +H -2.241013 -1.957243 0.443947 +H 3.677011 0.477986 -0.461370 diff --git a/structures_3d/WQZGKKKJIJFFOK-GASJEMHNSA-N.pdb b/structures_3d/WQZGKKKJIJFFOK-GASJEMHNSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..18aa2a97deac62e0e10377c1260a53719a43efd9 --- /dev/null +++ b/structures_3d/WQZGKKKJIJFFOK-GASJEMHNSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -2.183 -0.230 1.049 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.039 -0.227 0.024 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.169 1.028 0.181 1.00 0.00 C +HETATM 4 C4 UNL 1 1.026 0.961 -0.778 1.00 0.00 C +HETATM 5 C5 UNL 1 1.790 -0.356 -0.626 1.00 0.00 C +HETATM 6 C6 UNL 1 0.824 -1.554 -0.717 1.00 0.00 C +HETATM 7 O1 UNL 1 -0.240 -1.409 0.223 1.00 0.00 O +HETATM 8 O2 UNL 1 0.345 -1.815 -2.023 1.00 0.00 O +HETATM 9 O3 UNL 1 2.460 -0.315 0.652 1.00 0.00 O +HETATM 10 O4 UNL 1 1.889 2.076 -0.502 1.00 0.00 O +HETATM 11 O5 UNL 1 -0.916 2.216 -0.094 1.00 0.00 O +HETATM 12 O6 UNL 1 -3.103 -1.281 0.751 1.00 0.00 O +HETATM 13 H1 UNL 1 -2.740 0.711 1.030 1.00 0.00 H +HETATM 14 H2 UNL 1 -1.796 -0.404 2.059 1.00 0.00 H +HETATM 15 H3 UNL 1 -1.488 -0.267 -0.976 1.00 0.00 H +HETATM 16 H4 UNL 1 0.194 1.112 1.213 1.00 0.00 H +HETATM 17 H5 UNL 1 0.677 1.089 -1.810 1.00 0.00 H +HETATM 18 H6 UNL 1 2.569 -0.420 -1.392 1.00 0.00 H +HETATM 19 H7 UNL 1 1.366 -2.453 -0.405 1.00 0.00 H +HETATM 20 H8 UNL 1 0.073 -0.987 -2.445 1.00 0.00 H +HETATM 21 H9 UNL 1 1.942 -0.864 1.274 1.00 0.00 H +HETATM 22 H10 UNL 1 2.535 1.751 0.161 1.00 0.00 H +HETATM 23 H11 UNL 1 -0.251 2.929 -0.184 1.00 0.00 H +HETATM 24 H12 UNL 1 -3.765 -1.290 1.463 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 7 15 +CONECT 3 4 11 16 +CONECT 4 5 10 17 +CONECT 5 6 9 18 +CONECT 6 7 8 19 +CONECT 8 20 +CONECT 9 21 +CONECT 10 22 +CONECT 11 23 +CONECT 12 24 +END diff --git a/structures_3d/WQZGKKKJIJFFOK-GASJEMHNSA-N.sdf b/structures_3d/WQZGKKKJIJFFOK-GASJEMHNSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b548c0fb9c614735938228288607026565661f0d --- /dev/null +++ b/structures_3d/WQZGKKKJIJFFOK-GASJEMHNSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -2.1829 -0.2302 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0389 -0.2272 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1695 1.0279 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0255 0.9610 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7895 -0.3563 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8239 -1.5540 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2403 -1.4093 0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3445 -1.8146 -2.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4604 -0.3151 0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8894 2.0764 -0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9161 2.2158 -0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1033 -1.2812 0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7401 0.7111 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7957 -0.4040 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4884 -0.2671 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1943 1.1115 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6772 1.0885 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5695 -0.4201 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3664 -2.4526 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0734 -0.9865 -2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9425 -0.8639 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5350 1.7507 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2512 2.9294 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7652 -1.2902 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 5 9 1 0 + 4 10 1 0 + 3 11 1 0 + 1 12 1 0 + 7 2 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 3 16 1 0 + 4 17 1 0 + 5 18 1 0 + 6 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 + 11 23 1 0 + 12 24 1 0 +M END diff --git a/structures_3d/WQZGKKKJIJFFOK-GASJEMHNSA-N.xyz b/structures_3d/WQZGKKKJIJFFOK-GASJEMHNSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..03301acaec724735bacac2bdd1bc7c5132718adc --- /dev/null +++ b/structures_3d/WQZGKKKJIJFFOK-GASJEMHNSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -2.182894 -0.230151 1.049091 +C -1.038855 -0.227154 0.023935 +C -0.169476 1.027905 0.180884 +C 1.025516 0.961013 -0.778166 +C 1.789539 -0.356339 -0.626346 +C 0.823873 -1.554022 -0.717265 +O -0.240301 -1.409274 0.222675 +O 0.344513 -1.814643 -2.022686 +O 2.460388 -0.315140 0.651887 +O 1.889356 2.076388 -0.501806 +O -0.916057 2.215794 -0.094201 +O -3.103347 -1.281170 0.751020 +H -2.740114 0.711119 1.030329 +H -1.795682 -0.403970 2.058606 +H -1.488448 -0.267076 -0.976464 +H 0.194346 1.111515 1.212697 +H 0.677208 1.088518 -1.809525 +H 2.569465 -0.420116 -1.392425 +H 1.366421 -2.452612 -0.404920 +H 0.073449 -0.986526 -2.444888 +H 1.942464 -0.863934 1.273758 +H 2.535013 1.750675 0.161014 +H -0.251159 2.929369 -0.184304 +H -3.765219 -1.290170 1.462792 diff --git a/structures_3d/WRUUGTRCQOWXEG-UHFFFAOYSA-N.pdb b/structures_3d/WRUUGTRCQOWXEG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..90ce508c39955bec4b025e992a01e2e48a465c9f --- /dev/null +++ b/structures_3d/WRUUGTRCQOWXEG-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 N1 UNL 1 -2.739 1.124 0.415 1.00 0.00 N +HETATM 2 C1 UNL 1 -2.440 -0.276 0.151 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.208 -0.436 -0.735 1.00 0.00 C +HETATM 4 C3 UNL 1 0.151 -0.353 -0.030 1.00 0.00 C +HETATM 5 P1 UNL 1 0.486 1.219 0.829 1.00 0.00 P +HETATM 6 O1 UNL 1 -0.470 1.656 1.894 1.00 0.00 O +HETATM 7 O2 UNL 1 0.718 2.346 -0.282 1.00 0.00 O +HETATM 8 O3 UNL 1 1.985 1.087 1.405 1.00 0.00 O +HETATM 9 P2 UNL 1 1.459 -0.787 -1.241 1.00 0.00 P +HETATM 10 O4 UNL 1 1.533 -0.109 -2.565 1.00 0.00 O +HETATM 11 O5 UNL 1 2.843 -0.626 -0.421 1.00 0.00 O +HETATM 12 O6 UNL 1 1.434 -2.384 -1.402 1.00 0.00 O +HETATM 13 O7 UNL 1 0.191 -1.393 0.994 1.00 0.00 O +HETATM 14 H1 UNL 1 -2.112 1.472 1.158 1.00 0.00 H +HETATM 15 H2 UNL 1 -3.665 1.190 0.841 1.00 0.00 H +HETATM 16 H3 UNL 1 -2.343 -0.830 1.090 1.00 0.00 H +HETATM 17 H4 UNL 1 -3.299 -0.700 -0.381 1.00 0.00 H +HETATM 18 H5 UNL 1 -1.280 -1.425 -1.206 1.00 0.00 H +HETATM 19 H6 UNL 1 -1.238 0.293 -1.555 1.00 0.00 H +HETATM 20 H7 UNL 1 0.755 3.237 0.118 1.00 0.00 H +HETATM 21 H8 UNL 1 2.597 0.531 0.870 1.00 0.00 H +HETATM 22 H9 UNL 1 3.615 -0.734 -1.018 1.00 0.00 H +HETATM 23 H10 UNL 1 1.933 -2.710 -2.174 1.00 0.00 H +HETATM 24 H11 UNL 1 1.091 -1.394 1.372 1.00 0.00 H +CONECT 1 2 14 15 +CONECT 2 3 16 17 +CONECT 3 4 18 19 +CONECT 4 5 9 13 +CONECT 5 6 6 7 8 +CONECT 7 20 +CONECT 8 21 +CONECT 9 10 10 11 12 +CONECT 11 22 +CONECT 12 23 +CONECT 13 24 +END diff --git a/structures_3d/WRUUGTRCQOWXEG-UHFFFAOYSA-N.sdf b/structures_3d/WRUUGTRCQOWXEG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..abc0150f065be3717c762f6bceca945f999fae75 --- /dev/null +++ b/structures_3d/WRUUGTRCQOWXEG-UHFFFAOYSA-N.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 24 23 0 0 0 0 0 0 0 0999 V2000 + -2.7390 1.1243 0.4153 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4399 -0.2765 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2077 -0.4358 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1515 -0.3527 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4863 1.2194 0.8289 P 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4699 1.6561 1.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7183 2.3462 -0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9850 1.0873 1.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4592 -0.7866 -1.2413 P 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5333 -0.1085 -2.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8434 -0.6260 -0.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4337 -2.3839 -1.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1912 -1.3925 0.9937 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1121 1.4724 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6645 1.1898 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3427 -0.8301 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2995 -0.7005 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2805 -1.4254 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2377 0.2926 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7549 3.2371 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 0.5312 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6147 -0.7340 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9335 -2.7099 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0911 -1.3941 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 5 8 1 0 + 4 9 1 0 + 9 10 2 0 + 9 11 1 0 + 9 12 1 0 + 4 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 2 17 1 0 + 3 18 1 0 + 3 19 1 0 + 7 20 1 0 + 8 21 1 0 + 11 22 1 0 + 12 23 1 0 + 13 24 1 0 +M END diff --git a/structures_3d/WRUUGTRCQOWXEG-UHFFFAOYSA-N.xyz b/structures_3d/WRUUGTRCQOWXEG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0228ce814a80d4389911009c2093b8e3c22b3b5b --- /dev/null +++ b/structures_3d/WRUUGTRCQOWXEG-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +N -2.738980 1.124320 0.415329 +C -2.439917 -0.276451 0.150583 +C -1.207673 -0.435754 -0.735327 +C 0.151475 -0.352721 -0.030168 +P 0.486318 1.219392 0.828934 +O -0.469894 1.656133 1.894398 +O 0.718327 2.346163 -0.282481 +O 1.985043 1.087252 1.404903 +P 1.459227 -0.786641 -1.241261 +O 1.533310 -0.108501 -2.564893 +O 2.843407 -0.626011 -0.420914 +O 1.433664 -2.383948 -1.401678 +O 0.191199 -1.392501 0.993679 +H -2.112068 1.472382 1.158236 +H -3.664514 1.189843 0.841461 +H -2.342731 -0.830095 1.089901 +H -3.299461 -0.700452 -0.381380 +H -1.280470 -1.425354 -1.206103 +H -1.237744 0.292576 -1.555378 +H 0.754939 3.237129 0.118412 +H 2.597282 0.531174 0.869697 +H 3.614708 -0.733996 -1.018327 +H 1.933481 -2.709880 -2.173539 +H 1.091074 -1.394059 1.371610 diff --git a/structures_3d/WSLDOOZREJYCGB-UHFFFAOYSA-N.pdb b/structures_3d/WSLDOOZREJYCGB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..998bc7672e4eda6f6d37657383f33f77552cd20a --- /dev/null +++ b/structures_3d/WSLDOOZREJYCGB-UHFFFAOYSA-N.pdb @@ -0,0 +1,11 @@ +HETATM 1 C1 UNL 1 0.691 0.312 -0.027 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.691 -0.312 0.027 1.00 0.00 C +HETATM 3 CL1 UNL 1 -1.927 0.943 0.290 1.00 0.00 CL +HETATM 4 CL2 UNL 1 1.927 -0.943 -0.290 1.00 0.00 CL +HETATM 5 H1 UNL 1 0.772 1.032 -0.847 1.00 0.00 H +HETATM 6 H2 UNL 1 0.935 0.822 0.910 1.00 0.00 H +HETATM 7 H3 UNL 1 -0.772 -1.032 0.847 1.00 0.00 H +HETATM 8 H4 UNL 1 -0.935 -0.822 -0.910 1.00 0.00 H +CONECT 1 2 4 5 6 +CONECT 2 3 7 8 +END diff --git a/structures_3d/WSLDOOZREJYCGB-UHFFFAOYSA-N.sdf b/structures_3d/WSLDOOZREJYCGB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cac0d84711e3cf41ae60c098f6d8a20b9b8c10e0 --- /dev/null +++ b/structures_3d/WSLDOOZREJYCGB-UHFFFAOYSA-N.sdf @@ -0,0 +1,20 @@ + + RDKit 3D + + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.6908 0.3122 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6907 -0.3122 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9268 0.9430 0.2902 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9268 -0.9430 -0.2902 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7723 1.0319 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9345 0.8225 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7723 -1.0319 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9345 -0.8225 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 1 4 1 0 + 1 5 1 0 + 1 6 1 0 + 2 7 1 0 + 2 8 1 0 +M END diff --git a/structures_3d/WSLDOOZREJYCGB-UHFFFAOYSA-N.xyz b/structures_3d/WSLDOOZREJYCGB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b81dd0f90c6ed5fdb2d6aac610fd328777a9e76b --- /dev/null +++ b/structures_3d/WSLDOOZREJYCGB-UHFFFAOYSA-N.xyz @@ -0,0 +1,10 @@ +8 + +C 0.690750 0.312241 -0.026539 +C -0.690750 -0.312241 0.026539 +Cl -1.926806 0.942953 0.290243 +Cl 1.926805 -0.942953 -0.290244 +H 0.772320 1.031937 -0.846873 +H 0.934516 0.822478 0.910371 +H -0.772321 -1.031936 0.846874 +H -0.934516 -0.822478 -0.910371 diff --git a/structures_3d/WTDRDQBEARUVNC-LURJTMIESA-N.pdb b/structures_3d/WTDRDQBEARUVNC-LURJTMIESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3bf257a45a9ca44d97716ed646f3384b58c9d7c1 --- /dev/null +++ b/structures_3d/WTDRDQBEARUVNC-LURJTMIESA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 O1 UNL 1 -3.056 -1.920 1.271 1.00 0.00 O +HETATM 2 C1 UNL 1 -2.363 -0.898 0.688 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.999 -0.786 0.922 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.277 0.257 0.324 1.00 0.00 C +HETATM 5 C4 UNL 1 1.211 0.385 0.555 1.00 0.00 C +HETATM 6 C5 UNL 1 2.062 -0.002 -0.666 1.00 0.00 C +HETATM 7 N1 UNL 1 1.956 -1.437 -1.019 1.00 0.00 N +HETATM 8 C6 UNL 1 3.518 0.338 -0.348 1.00 0.00 C +HETATM 9 O2 UNL 1 4.341 -0.392 0.186 1.00 0.00 O +HETATM 10 O3 UNL 1 3.844 1.606 -0.674 1.00 0.00 O +HETATM 11 C7 UNL 1 -0.953 1.175 -0.499 1.00 0.00 C +HETATM 12 C8 UNL 1 -2.328 1.055 -0.727 1.00 0.00 C +HETATM 13 C9 UNL 1 -3.025 0.014 -0.129 1.00 0.00 C +HETATM 14 O4 UNL 1 -4.369 -0.158 -0.315 1.00 0.00 O +HETATM 15 H1 UNL 1 -3.977 -1.792 0.970 1.00 0.00 H +HETATM 16 H2 UNL 1 -0.510 -1.512 1.565 1.00 0.00 H +HETATM 17 H3 UNL 1 1.421 1.424 0.845 1.00 0.00 H +HETATM 18 H4 UNL 1 1.507 -0.218 1.425 1.00 0.00 H +HETATM 19 H5 UNL 1 1.765 0.570 -1.553 1.00 0.00 H +HETATM 20 H6 UNL 1 0.972 -1.706 -1.038 1.00 0.00 H +HETATM 21 H7 UNL 1 2.388 -1.989 -0.275 1.00 0.00 H +HETATM 22 H8 UNL 1 4.792 1.669 -0.433 1.00 0.00 H +HETATM 23 H9 UNL 1 -0.409 1.993 -0.968 1.00 0.00 H +HETATM 24 H10 UNL 1 -2.826 1.777 -1.367 1.00 0.00 H +HETATM 25 H11 UNL 1 -4.685 0.548 -0.904 1.00 0.00 H +CONECT 1 2 15 +CONECT 2 3 13 13 +CONECT 3 4 4 16 +CONECT 4 5 11 +CONECT 5 6 17 18 +CONECT 6 7 8 19 +CONECT 7 20 21 +CONECT 8 9 9 10 +CONECT 10 22 +CONECT 11 12 12 23 +CONECT 12 13 24 +CONECT 13 14 +CONECT 14 25 +END diff --git a/structures_3d/WTDRDQBEARUVNC-LURJTMIESA-N.sdf b/structures_3d/WTDRDQBEARUVNC-LURJTMIESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f29ab7c8c91752b8d760721843a6ea55ce8dd430 --- /dev/null +++ b/structures_3d/WTDRDQBEARUVNC-LURJTMIESA-N.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + -3.0556 -1.9198 1.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3628 -0.8976 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9991 -0.7863 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2773 0.2566 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2110 0.3853 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0621 -0.0023 -0.6664 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9556 -1.4373 -1.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5183 0.3378 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3405 -0.3916 0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8440 1.6061 -0.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9530 1.1749 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3277 1.0552 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0253 0.0137 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3691 -0.1581 -0.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9773 -1.7924 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5100 -1.5124 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4211 1.4239 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5066 -0.2176 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7650 0.5698 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9716 -1.7060 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3880 -1.9889 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7925 1.6693 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4087 1.9927 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8256 1.7766 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6848 0.5482 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 1 0 + 4 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 2 13 2 0 + 1 15 1 0 + 3 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 6 + 7 20 1 0 + 7 21 1 0 + 10 22 1 0 + 11 23 1 0 + 12 24 1 0 + 14 25 1 0 +M END diff --git a/structures_3d/WTDRDQBEARUVNC-LURJTMIESA-N.xyz b/structures_3d/WTDRDQBEARUVNC-LURJTMIESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9eb3868f71c3e18758b56b1695f1cd9aff1e0d80 --- /dev/null +++ b/structures_3d/WTDRDQBEARUVNC-LURJTMIESA-N.xyz @@ -0,0 +1,27 @@ +25 + +O -3.055601 -1.919848 1.271102 +C -2.362771 -0.897573 0.688159 +C -0.999074 -0.786328 0.921502 +C -0.277284 0.256586 0.324051 +C 1.211018 0.385279 0.555077 +C 2.062139 -0.002279 -0.666425 +N 1.955603 -1.437253 -1.018841 +C 3.518269 0.337787 -0.347935 +O 4.340513 -0.391573 0.185907 +O 3.843981 1.606148 -0.673565 +C -0.953017 1.174938 -0.498827 +C -2.327714 1.055230 -0.726951 +C -3.025269 0.013721 -0.129032 +O -4.369093 -0.158074 -0.314541 +H -3.977312 -1.792409 0.969761 +H -0.510006 -1.512365 1.565292 +H 1.421085 1.423872 0.845419 +H 1.506647 -0.217599 1.424852 +H 1.764958 0.569811 -1.552872 +H 0.971561 -1.706009 -1.038107 +H 2.388017 -1.988900 -0.274710 +H 4.792467 1.669344 -0.432541 +H -0.408677 1.992674 -0.967965 +H -2.825633 1.776644 -1.366579 +H -4.684810 0.548176 -0.904092 diff --git a/structures_3d/WTETVGFUYXWTJQ-UHFFFAOYSA-L.pdb b/structures_3d/WTETVGFUYXWTJQ-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..94380d46b7bd0d28009d936cb2a9ed6a882e5cea --- /dev/null +++ b/structures_3d/WTETVGFUYXWTJQ-UHFFFAOYSA-L.pdb @@ -0,0 +1,97 @@ +HETATM 1 C1 UNL 1 8.867 0.664 -2.249 1.00 0.00 C +HETATM 2 C2 UNL 1 8.864 -0.682 -1.537 1.00 0.00 C +HETATM 3 N1 UNL 1 8.380 -0.566 -0.151 1.00 0.00 N +HETATM 4 C3 UNL 1 7.040 -0.346 0.148 1.00 0.00 C +HETATM 5 C4 UNL 1 6.613 0.044 1.433 1.00 0.00 C +HETATM 6 C5 UNL 1 5.262 0.270 1.751 1.00 0.00 C +HETATM 7 C6 UNL 1 4.283 0.111 0.780 1.00 0.00 C +HETATM 8 C7 UNL 1 4.680 -0.270 -0.490 1.00 0.00 C +HETATM 9 C8 UNL 1 6.024 -0.495 -0.809 1.00 0.00 C +HETATM 10 O1 UNL 1 3.736 -0.444 -1.518 1.00 0.00 O +HETATM 11 C9 UNL 1 2.382 -0.241 -1.297 1.00 0.00 C +HETATM 12 O2 UNL 1 1.556 -0.379 -2.197 1.00 0.00 O +HETATM 13 C10 UNL 1 1.955 0.149 0.086 1.00 0.00 C +HETATM 14 C11 UNL 1 2.871 0.330 1.050 1.00 0.00 C +HETATM 15 C12 UNL 1 0.531 0.382 0.300 1.00 0.00 C +HETATM 16 C13 UNL 1 -0.173 -0.004 1.377 1.00 0.00 C +HETATM 17 C14 UNL 1 -1.627 0.167 1.466 1.00 0.00 C +HETATM 18 C15 UNL 1 -2.260 1.352 1.097 1.00 0.00 C +HETATM 19 C16 UNL 1 -3.645 1.446 1.167 1.00 0.00 C +HETATM 20 N2 UNL 1 -4.391 0.397 1.589 1.00 0.00 N1+ +HETATM 21 C17 UNL 1 -3.790 -0.747 1.997 1.00 0.00 C +HETATM 22 C18 UNL 1 -2.407 -0.882 1.945 1.00 0.00 C +HETATM 23 C19 UNL 1 -5.873 0.511 1.628 1.00 0.00 C +HETATM 24 C20 UNL 1 -6.464 0.055 0.286 1.00 0.00 C +HETATM 25 C21 UNL 1 -7.994 0.163 0.295 1.00 0.00 C +HETATM 26 N3 UNL 1 -8.667 -0.274 -1.016 1.00 0.00 N1+ +HETATM 27 C22 UNL 1 -10.194 -0.106 -0.843 1.00 0.00 C +HETATM 28 C23 UNL 1 -8.250 0.590 -2.208 1.00 0.00 C +HETATM 29 C24 UNL 1 -8.410 -1.745 -1.348 1.00 0.00 C +HETATM 30 C25 UNL 1 9.393 -0.723 0.904 1.00 0.00 C +HETATM 31 C26 UNL 1 10.077 0.599 1.218 1.00 0.00 C +HETATM 32 H1 UNL 1 7.861 1.084 -2.338 1.00 0.00 H +HETATM 33 H2 UNL 1 9.274 0.554 -3.259 1.00 0.00 H +HETATM 34 H3 UNL 1 9.484 1.394 -1.715 1.00 0.00 H +HETATM 35 H4 UNL 1 9.892 -1.066 -1.546 1.00 0.00 H +HETATM 36 H5 UNL 1 8.282 -1.421 -2.099 1.00 0.00 H +HETATM 37 H6 UNL 1 7.333 0.205 2.231 1.00 0.00 H +HETATM 38 H7 UNL 1 5.008 0.575 2.763 1.00 0.00 H +HETATM 39 H8 UNL 1 6.250 -0.800 -1.825 1.00 0.00 H +HETATM 40 H9 UNL 1 2.600 0.649 2.051 1.00 0.00 H +HETATM 41 H10 UNL 1 0.032 0.844 -0.552 1.00 0.00 H +HETATM 42 H11 UNL 1 0.312 -0.529 2.199 1.00 0.00 H +HETATM 43 H12 UNL 1 -1.681 2.208 0.751 1.00 0.00 H +HETATM 44 H13 UNL 1 -4.162 2.358 0.880 1.00 0.00 H +HETATM 45 H14 UNL 1 -4.421 -1.555 2.356 1.00 0.00 H +HETATM 46 H15 UNL 1 -1.945 -1.817 2.260 1.00 0.00 H +HETATM 47 H16 UNL 1 -6.236 -0.105 2.459 1.00 0.00 H +HETATM 48 H17 UNL 1 -6.124 1.555 1.845 1.00 0.00 H +HETATM 49 H18 UNL 1 -6.039 0.669 -0.515 1.00 0.00 H +HETATM 50 H19 UNL 1 -6.152 -0.978 0.095 1.00 0.00 H +HETATM 51 H20 UNL 1 -8.299 1.201 0.475 1.00 0.00 H +HETATM 52 H21 UNL 1 -8.414 -0.465 1.090 1.00 0.00 H +HETATM 53 H22 UNL 1 -10.686 -0.414 -1.771 1.00 0.00 H +HETATM 54 H23 UNL 1 -10.514 -0.738 -0.009 1.00 0.00 H +HETATM 55 H24 UNL 1 -10.399 0.948 -0.631 1.00 0.00 H +HETATM 56 H25 UNL 1 -7.195 0.404 -2.422 1.00 0.00 H +HETATM 57 H26 UNL 1 -8.415 1.638 -1.946 1.00 0.00 H +HETATM 58 H27 UNL 1 -8.859 0.307 -3.072 1.00 0.00 H +HETATM 59 H28 UNL 1 -9.018 -2.018 -2.216 1.00 0.00 H +HETATM 60 H29 UNL 1 -7.350 -1.870 -1.583 1.00 0.00 H +HETATM 61 H30 UNL 1 -8.688 -2.347 -0.478 1.00 0.00 H +HETATM 62 H31 UNL 1 10.154 -1.446 0.583 1.00 0.00 H +HETATM 63 H32 UNL 1 8.966 -1.160 1.813 1.00 0.00 H +HETATM 64 H33 UNL 1 10.631 0.971 0.351 1.00 0.00 H +HETATM 65 H34 UNL 1 9.358 1.370 1.511 1.00 0.00 H +HETATM 66 H35 UNL 1 10.790 0.468 2.038 1.00 0.00 H +CONECT 1 2 32 33 34 +CONECT 2 3 35 36 +CONECT 3 4 30 +CONECT 4 5 9 9 +CONECT 5 6 6 37 +CONECT 6 7 38 +CONECT 7 8 8 14 +CONECT 8 9 10 +CONECT 9 39 +CONECT 10 11 +CONECT 11 12 12 13 +CONECT 13 14 14 15 +CONECT 14 40 +CONECT 15 16 16 41 +CONECT 16 17 42 +CONECT 17 18 18 22 +CONECT 18 19 43 +CONECT 19 20 20 44 +CONECT 20 21 23 +CONECT 21 22 22 45 +CONECT 22 46 +CONECT 23 24 47 48 +CONECT 24 25 49 50 +CONECT 25 26 51 52 +CONECT 26 27 28 29 +CONECT 27 53 54 55 +CONECT 28 56 57 58 +CONECT 29 59 60 61 +CONECT 30 31 62 63 +CONECT 31 64 65 66 +END diff --git a/structures_3d/WTETVGFUYXWTJQ-UHFFFAOYSA-L.sdf b/structures_3d/WTETVGFUYXWTJQ-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3ac628f7c770f6bbd2c65e631d45bc5665854961 --- /dev/null +++ b/structures_3d/WTETVGFUYXWTJQ-UHFFFAOYSA-L.sdf @@ -0,0 +1,140 @@ + + RDKit 3D + + 66 68 0 0 0 0 0 0 0 0999 V2000 + 8.8672 0.6644 -2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8643 -0.6820 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3797 -0.5663 -0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0398 -0.3458 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6126 0.0441 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2624 0.2705 1.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2828 0.1105 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6804 -0.2700 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0236 -0.4953 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7360 -0.4440 -1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3823 -0.2415 -1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5556 -0.3790 -2.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9553 0.1485 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8715 0.3299 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5310 0.3821 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1727 -0.0040 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6268 0.1668 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2596 1.3521 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6446 1.4464 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3912 0.3972 1.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7899 -0.7469 1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4073 -0.8823 1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8734 0.5108 1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4637 0.0547 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9940 0.1633 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6671 -0.2739 -1.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1944 -0.1055 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2501 0.5897 -2.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4100 -1.7454 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3930 -0.7227 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0773 0.5987 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8610 1.0839 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2741 0.5538 -3.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4836 1.3940 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8921 -1.0659 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2822 -1.4207 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3333 0.2051 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0084 0.5750 2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2495 -0.8003 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5999 0.6489 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0320 0.8443 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3118 -0.5289 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6808 2.2078 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1618 2.3580 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4215 -1.5548 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9455 -1.8174 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2358 -0.1046 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1237 1.5550 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0392 0.6694 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1522 -0.9777 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2992 1.2010 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4137 -0.4650 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6857 -0.4138 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5142 -0.7377 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3987 0.9479 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1946 0.4042 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4152 1.6385 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8590 0.3069 -3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0179 -2.0177 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3502 -1.8702 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6882 -2.3466 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1539 -1.4457 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9657 -1.1604 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6313 0.9711 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3580 1.3695 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7902 0.4682 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 20 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 26 28 1 0 + 26 29 1 0 + 3 30 1 0 + 30 31 1 0 + 9 4 2 0 + 22 17 1 0 + 14 7 1 0 + 1 32 1 0 + 1 33 1 0 + 1 34 1 0 + 2 35 1 0 + 2 36 1 0 + 5 37 1 0 + 6 38 1 0 + 9 39 1 0 + 14 40 1 0 + 15 41 1 0 + 16 42 1 0 + 18 43 1 0 + 19 44 1 0 + 21 45 1 0 + 22 46 1 0 + 23 47 1 0 + 23 48 1 0 + 24 49 1 0 + 24 50 1 0 + 25 51 1 0 + 25 52 1 0 + 27 53 1 0 + 27 54 1 0 + 27 55 1 0 + 28 56 1 0 + 28 57 1 0 + 28 58 1 0 + 29 59 1 0 + 29 60 1 0 + 29 61 1 0 + 30 62 1 0 + 30 63 1 0 + 31 64 1 0 + 31 65 1 0 + 31 66 1 0 +M CHG 2 20 1 26 1 +M END diff --git a/structures_3d/WTETVGFUYXWTJQ-UHFFFAOYSA-L.xyz b/structures_3d/WTETVGFUYXWTJQ-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..97bde785be1a2d27212469daadceb1edd4d558b2 --- /dev/null +++ b/structures_3d/WTETVGFUYXWTJQ-UHFFFAOYSA-L.xyz @@ -0,0 +1,68 @@ +66 + +C 8.867248 0.664438 -2.248638 +C 8.864325 -0.681965 -1.536878 +N 8.379738 -0.566297 -0.151431 +C 7.039799 -0.345770 0.148399 +C 6.612551 0.044111 1.433239 +C 5.262371 0.270455 1.751303 +C 4.282754 0.110523 0.780035 +C 4.680411 -0.270045 -0.490012 +C 6.023571 -0.495253 -0.809079 +O 3.736032 -0.444036 -1.517956 +C 2.382297 -0.241461 -1.297247 +O 1.555573 -0.378950 -2.196914 +C 1.955331 0.148544 0.086208 +C 2.871486 0.329902 1.050292 +C 0.531013 0.382065 0.299993 +C -0.172749 -0.004035 1.377209 +C -1.626822 0.166798 1.465648 +C -2.259649 1.352098 1.096561 +C -3.644559 1.446383 1.166791 +N -4.391225 0.397191 1.589006 +C -3.789934 -0.746909 1.996877 +C -2.407277 -0.882319 1.944769 +C -5.873370 0.510765 1.627645 +C -6.463733 0.054701 0.286145 +C -7.994003 0.163291 0.295180 +N -8.667078 -0.273904 -1.015869 +C -10.194350 -0.105538 -0.842944 +C -8.250145 0.589671 -2.208482 +C -8.409974 -1.745445 -1.347695 +C 9.392980 -0.722719 0.903509 +C 10.077257 0.598749 1.217788 +H 7.861028 1.083867 -2.338220 +H 9.274118 0.553770 -3.258854 +H 9.483614 1.393957 -1.714522 +H 9.892127 -1.065899 -1.546399 +H 8.282208 -1.420690 -2.098823 +H 7.333312 0.205072 2.230509 +H 5.008372 0.574984 2.763321 +H 6.249508 -0.800312 -1.825345 +H 2.599943 0.648855 2.051025 +H 0.032016 0.844337 -0.552289 +H 0.311787 -0.528858 2.198965 +H -1.680828 2.207800 0.751149 +H -4.161802 2.357956 0.880172 +H -4.421468 -1.554832 2.356128 +H -1.945464 -1.817411 2.260192 +H -6.235760 -0.104625 2.458622 +H -6.123736 1.555050 1.845372 +H -6.039212 0.669359 -0.514580 +H -6.152211 -0.977662 0.095326 +H -8.299194 1.201003 0.475475 +H -8.413721 -0.464957 1.089936 +H -10.685685 -0.413828 -1.770524 +H -10.514157 -0.737671 -0.009450 +H -10.398694 0.947946 -0.630820 +H -7.194587 0.404216 -2.421650 +H -8.415152 1.638470 -1.946399 +H -8.859045 0.306894 -3.072484 +H -9.017916 -2.017695 -2.215742 +H -7.350185 -1.870203 -1.582919 +H -8.688174 -2.346580 -0.477559 +H 10.153857 -1.445726 0.583355 +H 8.965693 -1.160377 1.813099 +H 10.631344 0.971061 0.350586 +H 9.358019 1.369523 1.510621 +H 10.790178 0.468167 2.038009 diff --git a/structures_3d/WTKJOPXSDVZHOR-UHFFFAOYSA-N.pdb b/structures_3d/WTKJOPXSDVZHOR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8d5a2569b770a0a942c836a98f7fe5ae1b07114d --- /dev/null +++ b/structures_3d/WTKJOPXSDVZHOR-UHFFFAOYSA-N.pdb @@ -0,0 +1,56 @@ +HETATM 1 BR1 UNL 1 5.408 -2.080 2.834 1.00 0.00 BR +HETATM 2 C1 UNL 1 4.217 -1.421 1.524 1.00 0.00 C +HETATM 3 C2 UNL 1 4.216 -0.065 1.210 1.00 0.00 C +HETATM 4 C3 UNL 1 3.334 0.423 0.242 1.00 0.00 C +HETATM 5 C4 UNL 1 2.439 -0.440 -0.413 1.00 0.00 C +HETATM 6 C5 UNL 1 2.468 -1.808 -0.094 1.00 0.00 C +HETATM 7 C6 UNL 1 3.350 -2.295 0.874 1.00 0.00 C +HETATM 8 C7 UNL 1 1.477 0.088 -1.450 1.00 0.00 C +HETATM 9 N1 UNL 1 0.110 0.605 -0.940 1.00 0.00 N1+ +HETATM 10 C8 UNL 1 -0.638 -0.535 -0.217 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.063 -0.256 0.204 1.00 0.00 C +HETATM 12 C10 UNL 1 -3.136 -0.581 -0.643 1.00 0.00 C +HETATM 13 C11 UNL 1 -4.452 -0.314 -0.257 1.00 0.00 C +HETATM 14 C12 UNL 1 -4.707 0.273 0.979 1.00 0.00 C +HETATM 15 C13 UNL 1 -3.657 0.589 1.838 1.00 0.00 C +HETATM 16 C14 UNL 1 -2.341 0.322 1.454 1.00 0.00 C +HETATM 17 BR2 UNL 1 -6.487 0.635 1.498 1.00 0.00 BR +HETATM 18 C15 UNL 1 0.306 1.793 -0.010 1.00 0.00 C +HETATM 19 C16 UNL 1 -0.678 1.075 -2.160 1.00 0.00 C +HETATM 20 H1 UNL 1 4.904 0.615 1.707 1.00 0.00 H +HETATM 21 H2 UNL 1 3.369 1.485 0.002 1.00 0.00 H +HETATM 22 H3 UNL 1 1.816 -2.518 -0.599 1.00 0.00 H +HETATM 23 H4 UNL 1 3.362 -3.358 1.109 1.00 0.00 H +HETATM 24 H5 UNL 1 1.947 0.916 -1.998 1.00 0.00 H +HETATM 25 H6 UNL 1 1.262 -0.695 -2.189 1.00 0.00 H +HETATM 26 H7 UNL 1 -0.619 -1.402 -0.890 1.00 0.00 H +HETATM 27 H8 UNL 1 -0.053 -0.798 0.672 1.00 0.00 H +HETATM 28 H9 UNL 1 -2.967 -1.057 -1.607 1.00 0.00 H +HETATM 29 H10 UNL 1 -5.274 -0.574 -0.922 1.00 0.00 H +HETATM 30 H11 UNL 1 -3.857 1.034 2.811 1.00 0.00 H +HETATM 31 H12 UNL 1 -1.541 0.561 2.153 1.00 0.00 H +HETATM 32 H13 UNL 1 0.742 1.444 0.930 1.00 0.00 H +HETATM 33 H14 UNL 1 -0.664 2.262 0.179 1.00 0.00 H +HETATM 34 H15 UNL 1 0.967 2.512 -0.501 1.00 0.00 H +HETATM 35 H16 UNL 1 -0.074 1.813 -2.698 1.00 0.00 H +HETATM 36 H17 UNL 1 -1.610 1.542 -1.832 1.00 0.00 H +HETATM 37 H18 UNL 1 -0.878 0.210 -2.799 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 7 7 +CONECT 3 4 4 20 +CONECT 4 5 21 +CONECT 5 6 6 8 +CONECT 6 7 22 +CONECT 7 23 +CONECT 8 9 24 25 +CONECT 9 10 18 19 +CONECT 10 11 26 27 +CONECT 11 12 16 16 +CONECT 12 13 13 28 +CONECT 13 14 29 +CONECT 14 15 15 17 +CONECT 15 16 30 +CONECT 16 31 +CONECT 18 32 33 34 +CONECT 19 35 36 37 +END diff --git a/structures_3d/WTKJOPXSDVZHOR-UHFFFAOYSA-N.sdf b/structures_3d/WTKJOPXSDVZHOR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1c1c6d96f3e5897ea1ec22341d221e9f0d0d75e8 --- /dev/null +++ b/structures_3d/WTKJOPXSDVZHOR-UHFFFAOYSA-N.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 37 38 0 0 0 0 0 0 0 0999 V2000 + 5.4083 -2.0803 2.8335 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2173 -1.4213 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2156 -0.0651 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3336 0.4234 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4395 -0.4395 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4681 -1.8078 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3504 -2.2952 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4771 0.0883 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1097 0.6050 -0.9396 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6379 -0.5351 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0625 -0.2556 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1360 -0.5812 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4524 -0.3141 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7070 0.2730 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6574 0.5889 1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3406 0.3223 1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4865 0.6352 1.4982 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3060 1.7927 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6782 1.0752 -2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9044 0.6154 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3694 1.4848 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8156 -2.5182 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3625 -3.3579 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9468 0.9162 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2616 -0.6950 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6188 -1.4020 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0526 -0.7985 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9675 -1.0569 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2740 -0.5742 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8574 1.0340 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5409 0.5610 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7425 1.4440 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6635 2.2618 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9675 2.5125 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0738 1.8125 -2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6104 1.5418 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8783 0.2099 -2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 14 17 1 0 + 9 18 1 0 + 9 19 1 0 + 7 2 2 0 + 16 11 2 0 + 3 20 1 0 + 4 21 1 0 + 6 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 10 26 1 0 + 10 27 1 0 + 12 28 1 0 + 13 29 1 0 + 15 30 1 0 + 16 31 1 0 + 18 32 1 0 + 18 33 1 0 + 18 34 1 0 + 19 35 1 0 + 19 36 1 0 + 19 37 1 0 +M CHG 1 9 1 +M END diff --git a/structures_3d/WTKJOPXSDVZHOR-UHFFFAOYSA-N.xyz b/structures_3d/WTKJOPXSDVZHOR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..733c4f36f4325210fd6e7813a0dfac31f0c43a68 --- /dev/null +++ b/structures_3d/WTKJOPXSDVZHOR-UHFFFAOYSA-N.xyz @@ -0,0 +1,39 @@ +37 + +Br 5.408338 -2.080312 2.833535 +C 4.217348 -1.421272 1.524280 +C 4.215646 -0.065088 1.209618 +C 3.333587 0.423446 0.242014 +C 2.439453 -0.439546 -0.413075 +C 2.468107 -1.807793 -0.093814 +C 3.350377 -2.295236 0.874095 +C 1.477119 0.088297 -1.450451 +N 0.109676 0.604968 -0.939632 +C -0.637879 -0.535131 -0.216713 +C -2.062542 -0.255581 0.203776 +C -3.135987 -0.581248 -0.642530 +C -4.452429 -0.314125 -0.257431 +C -4.707000 0.273015 0.979161 +C -3.657418 0.588918 1.837698 +C -2.340612 0.322334 1.453593 +Br -6.486549 0.635224 1.498195 +C 0.306047 1.792678 -0.009708 +C -0.678178 1.075160 -2.160321 +H 4.904415 0.615396 1.706744 +H 3.369409 1.484835 0.002481 +H 1.815637 -2.518233 -0.598894 +H 3.362494 -3.357874 1.109279 +H 1.946752 0.916178 -1.997865 +H 1.261552 -0.694968 -2.189082 +H -0.618781 -1.402030 -0.889555 +H -0.052606 -0.798472 0.671915 +H -2.967495 -1.056851 -1.607233 +H -5.274042 -0.574206 -0.922062 +H -3.857370 1.033951 2.810531 +H -1.540871 0.561038 2.152819 +H 0.742461 1.444029 0.929770 +H -0.663548 2.261760 0.179047 +H 0.967472 2.512459 -0.501453 +H -0.073826 1.812516 -2.698108 +H -1.610440 1.541820 -1.831527 +H -0.878317 0.209945 -2.799097 diff --git a/structures_3d/WTTRJMAZPDHPGS-UHFFFAOYSA-N.pdb b/structures_3d/WTTRJMAZPDHPGS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9a4e924a87001cb99fed927ee31fcfa89f167288 --- /dev/null +++ b/structures_3d/WTTRJMAZPDHPGS-UHFFFAOYSA-N.pdb @@ -0,0 +1,82 @@ +HETATM 1 O1 UNL 1 1.015 1.971 1.605 1.00 0.00 O +HETATM 2 C1 UNL 1 0.881 1.442 0.503 1.00 0.00 C +HETATM 3 C2 UNL 1 1.991 1.451 -0.573 1.00 0.00 C +HETATM 4 C3 UNL 1 2.447 0.028 -0.952 1.00 0.00 C +HETATM 5 C4 UNL 1 3.172 -0.740 0.132 1.00 0.00 C +HETATM 6 C5 UNL 1 4.573 -0.694 0.210 1.00 0.00 C +HETATM 7 C6 UNL 1 5.256 -1.394 1.208 1.00 0.00 C +HETATM 8 C7 UNL 1 4.536 -2.144 2.131 1.00 0.00 C +HETATM 9 C8 UNL 1 3.149 -2.202 2.071 1.00 0.00 C +HETATM 10 C9 UNL 1 2.467 -1.501 1.075 1.00 0.00 C +HETATM 11 O2 UNL 1 5.160 -2.844 3.120 1.00 0.00 O +HETATM 12 N1 UNL 1 3.110 2.318 -0.140 1.00 0.00 N +HETATM 13 N2 UNL 1 -0.289 0.827 0.112 1.00 0.00 N +HETATM 14 C10 UNL 1 -1.488 0.875 0.961 1.00 0.00 C +HETATM 15 C11 UNL 1 -2.427 -0.313 0.655 1.00 0.00 C +HETATM 16 O3 UNL 1 -3.595 -0.364 1.028 1.00 0.00 O +HETATM 17 N3 UNL 1 -1.800 -1.371 0.019 1.00 0.00 N +HETATM 18 C12 UNL 1 -2.436 -2.686 -0.042 1.00 0.00 C +HETATM 19 C13 UNL 1 -2.022 -3.471 1.201 1.00 0.00 C +HETATM 20 O4 UNL 1 -1.031 -3.259 1.886 1.00 0.00 O +HETATM 21 O5 UNL 1 -2.845 -4.499 1.481 1.00 0.00 O +HETATM 22 C14 UNL 1 -1.988 -3.430 -1.290 1.00 0.00 C +HETATM 23 C15 UNL 1 -2.225 2.226 0.885 1.00 0.00 C +HETATM 24 C16 UNL 1 -2.514 2.685 -0.530 1.00 0.00 C +HETATM 25 C17 UNL 1 -1.649 3.582 -1.173 1.00 0.00 C +HETATM 26 C18 UNL 1 -1.891 3.980 -2.488 1.00 0.00 C +HETATM 27 C19 UNL 1 -3.001 3.490 -3.172 1.00 0.00 C +HETATM 28 C20 UNL 1 -3.872 2.605 -2.540 1.00 0.00 C +HETATM 29 C21 UNL 1 -3.632 2.205 -1.224 1.00 0.00 C +HETATM 30 H1 UNL 1 1.554 1.919 -1.464 1.00 0.00 H +HETATM 31 H2 UNL 1 1.587 -0.570 -1.281 1.00 0.00 H +HETATM 32 H3 UNL 1 3.102 0.089 -1.833 1.00 0.00 H +HETATM 33 H4 UNL 1 5.141 -0.102 -0.506 1.00 0.00 H +HETATM 34 H5 UNL 1 6.339 -1.340 1.247 1.00 0.00 H +HETATM 35 H6 UNL 1 2.597 -2.789 2.800 1.00 0.00 H +HETATM 36 H7 UNL 1 1.383 -1.560 1.054 1.00 0.00 H +HETATM 37 H8 UNL 1 6.116 -2.684 3.053 1.00 0.00 H +HETATM 38 H9 UNL 1 2.708 3.196 0.200 1.00 0.00 H +HETATM 39 H10 UNL 1 3.498 1.903 0.714 1.00 0.00 H +HETATM 40 H11 UNL 1 -0.465 0.740 -0.884 1.00 0.00 H +HETATM 41 H12 UNL 1 -1.161 0.723 1.998 1.00 0.00 H +HETATM 42 H13 UNL 1 -0.790 -1.370 0.121 1.00 0.00 H +HETATM 43 H14 UNL 1 -3.524 -2.561 -0.035 1.00 0.00 H +HETATM 44 H15 UNL 1 -2.471 -4.895 2.297 1.00 0.00 H +HETATM 45 H16 UNL 1 -0.902 -3.580 -1.296 1.00 0.00 H +HETATM 46 H17 UNL 1 -2.458 -4.417 -1.350 1.00 0.00 H +HETATM 47 H18 UNL 1 -2.252 -2.870 -2.193 1.00 0.00 H +HETATM 48 H19 UNL 1 -1.619 2.995 1.382 1.00 0.00 H +HETATM 49 H20 UNL 1 -3.166 2.187 1.447 1.00 0.00 H +HETATM 50 H21 UNL 1 -0.782 3.981 -0.649 1.00 0.00 H +HETATM 51 H22 UNL 1 -1.218 4.681 -2.976 1.00 0.00 H +HETATM 52 H23 UNL 1 -3.194 3.805 -4.194 1.00 0.00 H +HETATM 53 H24 UNL 1 -4.745 2.229 -3.068 1.00 0.00 H +HETATM 54 H25 UNL 1 -4.330 1.520 -0.744 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 13 +CONECT 3 4 12 30 +CONECT 4 5 31 32 +CONECT 5 6 10 10 +CONECT 6 7 7 33 +CONECT 7 8 34 +CONECT 8 9 9 11 +CONECT 9 10 35 +CONECT 10 36 +CONECT 11 37 +CONECT 12 38 39 +CONECT 13 14 40 +CONECT 14 15 23 41 +CONECT 15 16 16 17 +CONECT 17 18 42 +CONECT 18 19 22 43 +CONECT 19 20 20 21 +CONECT 21 44 +CONECT 22 45 46 47 +CONECT 23 24 48 49 +CONECT 24 25 25 29 +CONECT 25 26 50 +CONECT 26 27 27 51 +CONECT 27 28 52 +CONECT 28 29 29 53 +CONECT 29 54 +END diff --git a/structures_3d/WTTRJMAZPDHPGS-UHFFFAOYSA-N.sdf b/structures_3d/WTTRJMAZPDHPGS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..59513d74edafd15062b5f67580fd293b34ab0fb7 --- /dev/null +++ b/structures_3d/WTTRJMAZPDHPGS-UHFFFAOYSA-N.sdf @@ -0,0 +1,114 @@ + + RDKit 3D + + 54 55 0 0 0 0 0 0 0 0999 V2000 + 1.0149 1.9708 1.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8810 1.4421 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9905 1.4506 -0.5726 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4474 0.0279 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1721 -0.7404 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5729 -0.6939 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2556 -1.3939 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5356 -2.1441 2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1494 -2.2022 2.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4673 -1.5011 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1604 -2.8435 3.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1102 2.3180 -0.1399 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2891 0.8266 0.1117 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4880 0.8753 0.9606 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.4268 -0.3129 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5951 -0.3642 1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7997 -1.3707 0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4360 -2.6862 -0.0424 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0217 -3.4705 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0308 -3.2590 1.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8447 -4.4995 1.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 -3.4303 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2247 2.2258 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5140 2.6847 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6485 3.5819 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8907 3.9804 -2.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0010 3.4896 -3.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8721 2.6045 -2.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6318 2.2046 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5538 1.9191 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5868 -0.5697 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1016 0.0887 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1405 -0.1024 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3386 -1.3397 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5967 -2.7888 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3832 -1.5600 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1159 -2.6844 3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7075 3.1956 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4976 1.9032 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4650 0.7398 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1612 0.7234 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7898 -1.3702 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5240 -2.5610 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4708 -4.8952 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9020 -3.5799 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4583 -4.4174 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2518 -2.8697 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6194 2.9950 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1664 2.1869 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7820 3.9812 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2178 4.6806 -2.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1938 3.8048 -4.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7448 2.2294 -3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3300 1.5203 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 8 11 1 0 + 3 12 1 0 + 2 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 18 22 1 0 + 14 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 10 5 2 0 + 29 24 1 0 + 3 30 1 6 + 4 31 1 0 + 4 32 1 0 + 6 33 1 0 + 7 34 1 0 + 9 35 1 0 + 10 36 1 0 + 11 37 1 0 + 12 38 1 0 + 12 39 1 0 + 13 40 1 0 + 14 41 1 1 + 17 42 1 0 + 18 43 1 6 + 21 44 1 0 + 22 45 1 0 + 22 46 1 0 + 22 47 1 0 + 23 48 1 0 + 23 49 1 0 + 25 50 1 0 + 26 51 1 0 + 27 52 1 0 + 28 53 1 0 + 29 54 1 0 +M END diff --git a/structures_3d/WTTRJMAZPDHPGS-UHFFFAOYSA-N.xyz b/structures_3d/WTTRJMAZPDHPGS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..412c2e94deee846fcceba2170656f8e631602977 --- /dev/null +++ b/structures_3d/WTTRJMAZPDHPGS-UHFFFAOYSA-N.xyz @@ -0,0 +1,56 @@ +54 + +O 1.014886 1.970771 1.604626 +C 0.881048 1.442054 0.503393 +C 1.990529 1.450555 -0.572564 +C 2.447401 0.027861 -0.952163 +C 3.172150 -0.740410 0.131915 +C 4.572906 -0.693931 0.210482 +C 5.255574 -1.393863 1.207910 +C 4.535595 -2.144070 2.130560 +C 3.149362 -2.202170 2.071035 +C 2.467312 -1.501128 1.074861 +O 5.160409 -2.843506 3.120111 +N 3.110196 2.318027 -0.139948 +N -0.289059 0.826612 0.111697 +C -1.488012 0.875254 0.960593 +C -2.426782 -0.312908 0.655146 +O -3.595142 -0.364233 1.028031 +N -1.799668 -1.370683 0.018906 +C -2.436040 -2.686180 -0.042387 +C -2.021651 -3.470539 1.201083 +O -1.030793 -3.259004 1.886071 +O -2.844658 -4.499487 1.481471 +C -1.987907 -3.430328 -1.290084 +C -2.224684 2.225822 0.885001 +C -2.514020 2.684738 -0.529653 +C -1.648549 3.581876 -1.172914 +C -1.890748 3.980424 -2.487948 +C -3.000973 3.489627 -3.171789 +C -3.872103 2.604508 -2.539652 +C -3.631793 2.204557 -1.224330 +H 1.553845 1.919111 -1.463688 +H 1.586822 -0.569728 -1.280559 +H 3.101554 0.088744 -1.832845 +H 5.140507 -0.102357 -0.505910 +H 6.338637 -1.339683 1.247204 +H 2.596705 -2.788757 2.800012 +H 1.383200 -1.560031 1.053769 +H 6.115872 -2.684379 3.053318 +H 2.707511 3.195619 0.199658 +H 3.497632 1.903170 0.714247 +H -0.465049 0.739827 -0.883954 +H -1.161217 0.723412 1.998019 +H -0.789801 -1.370240 0.120818 +H -3.523976 -2.560985 -0.034767 +H -2.470770 -4.895217 2.297142 +H -0.902028 -3.579948 -1.296486 +H -2.458314 -4.417393 -1.349563 +H -2.251758 -2.869669 -2.193110 +H -1.619387 2.995047 1.382482 +H -3.166356 2.186935 1.447155 +H -0.781974 3.981186 -0.649288 +H -1.217794 4.680603 -2.976386 +H -3.193837 3.804805 -4.193949 +H -4.744843 2.229378 -3.068296 +H -4.329966 1.520303 -0.744483 diff --git a/structures_3d/WUGQZFFCHPXWKQ-UHFFFAOYSA-N.pdb b/structures_3d/WUGQZFFCHPXWKQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..76084386294382be5df8b01d32a03f46fd181a7b --- /dev/null +++ b/structures_3d/WUGQZFFCHPXWKQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,20 @@ +HETATM 1 N1 UNL 1 -1.561 0.828 -0.656 1.00 0.00 N +HETATM 2 C1 UNL 1 -1.191 -0.290 0.204 1.00 0.00 C +HETATM 3 C2 UNL 1 0.268 -0.207 0.642 1.00 0.00 C +HETATM 4 C3 UNL 1 1.246 -0.353 -0.517 1.00 0.00 C +HETATM 5 O1 UNL 1 2.580 -0.336 -0.017 1.00 0.00 O +HETATM 6 H1 UNL 1 -2.542 0.736 -0.923 1.00 0.00 H +HETATM 7 H2 UNL 1 -1.496 1.700 -0.131 1.00 0.00 H +HETATM 8 H3 UNL 1 -1.837 -0.290 1.088 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.368 -1.231 -0.330 1.00 0.00 H +HETATM 10 H5 UNL 1 0.458 0.737 1.169 1.00 0.00 H +HETATM 11 H6 UNL 1 0.468 -0.996 1.378 1.00 0.00 H +HETATM 12 H7 UNL 1 1.096 -1.306 -1.034 1.00 0.00 H +HETATM 13 H8 UNL 1 1.143 0.455 -1.247 1.00 0.00 H +HETATM 14 H9 UNL 1 2.738 0.553 0.344 1.00 0.00 H +CONECT 1 2 6 7 +CONECT 2 3 8 9 +CONECT 3 4 10 11 +CONECT 4 5 12 13 +CONECT 5 14 +END diff --git a/structures_3d/WUGQZFFCHPXWKQ-UHFFFAOYSA-N.sdf b/structures_3d/WUGQZFFCHPXWKQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..aa304b26a00d082e1c85a75682be25438cd8a825 --- /dev/null +++ b/structures_3d/WUGQZFFCHPXWKQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,32 @@ + + RDKit 3D + + 14 13 0 0 0 0 0 0 0 0999 V2000 + -1.5613 0.8280 -0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1908 -0.2905 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2678 -0.2067 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2461 -0.3535 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5801 -0.3364 -0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5417 0.7360 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4964 1.7002 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8373 -0.2895 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3684 -1.2306 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4576 0.7375 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4679 -0.9960 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0955 -1.3062 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1430 0.4549 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7379 0.5528 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 1 6 1 0 + 1 7 1 0 + 2 8 1 0 + 2 9 1 0 + 3 10 1 0 + 3 11 1 0 + 4 12 1 0 + 4 13 1 0 + 5 14 1 0 +M END diff --git a/structures_3d/WUGQZFFCHPXWKQ-UHFFFAOYSA-N.xyz b/structures_3d/WUGQZFFCHPXWKQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d862be44df7c775b9b5f490cc6de996ff2c69602 --- /dev/null +++ b/structures_3d/WUGQZFFCHPXWKQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +N -1.561293 0.827955 -0.655719 +C -1.190820 -0.290494 0.203850 +C 0.267788 -0.206692 0.642053 +C 1.246093 -0.353495 -0.516742 +O 2.580098 -0.336372 -0.017012 +H -2.541699 0.736042 -0.922722 +H -1.496374 1.700242 -0.131186 +H -1.837317 -0.289519 1.088267 +H -1.368415 -1.230563 -0.329653 +H 0.457608 0.737478 1.168624 +H 0.467929 -0.996006 1.377776 +H 1.095534 -1.306185 -1.033924 +H 1.142969 0.454852 -1.247231 +H 2.737898 0.552758 0.343752 diff --git a/structures_3d/WUXBTHUXKVVXNY-JZCXSNBESA-N.pdb b/structures_3d/WUXBTHUXKVVXNY-JZCXSNBESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f6e03c38859fc0c003be2f9255cbe01449c620ec --- /dev/null +++ b/structures_3d/WUXBTHUXKVVXNY-JZCXSNBESA-N.pdb @@ -0,0 +1,226 @@ +HETATM 1 O1 UNL 1 -3.788 5.167 -2.529 1.00 0.00 O +HETATM 2 C1 UNL 1 -3.173 4.499 -1.715 1.00 0.00 C +HETATM 3 N1 UNL 1 -1.860 4.718 -1.305 1.00 0.00 N +HETATM 4 C2 UNL 1 -1.490 3.755 -0.324 1.00 0.00 C +HETATM 5 N2 UNL 1 -0.808 2.618 -0.882 1.00 0.00 N +HETATM 6 C3 UNL 1 0.198 2.696 -1.926 1.00 0.00 C +HETATM 7 N3 UNL 1 1.298 3.603 -1.657 1.00 0.00 N +HETATM 8 C4 UNL 1 1.272 5.045 -1.800 1.00 0.00 C +HETATM 9 N4 UNL 1 0.282 5.795 -1.081 1.00 0.00 N +HETATM 10 C5 UNL 1 -1.096 5.910 -1.502 1.00 0.00 C +HETATM 11 N5 UNL 1 -3.661 3.399 -0.999 1.00 0.00 N +HETATM 12 C6 UNL 1 -4.938 2.780 -1.226 1.00 0.00 C +HETATM 13 N6 UNL 1 -5.025 1.367 -0.893 1.00 0.00 N +HETATM 14 C7 UNL 1 -2.830 3.179 0.170 1.00 0.00 C +HETATM 15 C8 UNL 1 -3.343 3.938 1.398 1.00 0.00 C +HETATM 16 N7 UNL 1 -2.517 1.802 0.356 1.00 0.00 N +HETATM 17 C9 UNL 1 -3.067 0.966 1.368 1.00 0.00 C +HETATM 18 N8 UNL 1 -4.512 0.917 1.508 1.00 0.00 N +HETATM 19 C10 UNL 1 -5.444 0.837 0.373 1.00 0.00 C +HETATM 20 C11 UNL 1 -6.816 1.400 0.797 1.00 0.00 C +HETATM 21 C12 UNL 1 -5.554 -0.691 0.117 1.00 0.00 C +HETATM 22 N9 UNL 1 -5.244 -1.234 1.403 1.00 0.00 N +HETATM 23 C13 UNL 1 -5.401 -2.604 1.775 1.00 0.00 C +HETATM 24 C14 UNL 1 -4.770 -0.258 2.274 1.00 0.00 C +HETATM 25 O2 UNL 1 -4.517 -0.385 3.459 1.00 0.00 O +HETATM 26 N10 UNL 1 -4.687 -0.890 -1.018 1.00 0.00 N +HETATM 27 C15 UNL 1 -3.649 -1.884 -1.133 1.00 0.00 C +HETATM 28 N11 UNL 1 -4.058 -3.278 -1.180 1.00 0.00 N +HETATM 29 C16 UNL 1 -3.183 -4.043 -2.006 1.00 0.00 C +HETATM 30 N12 UNL 1 -2.595 -5.037 -1.233 1.00 0.00 N +HETATM 31 C17 UNL 1 -1.608 -5.965 -1.706 1.00 0.00 C +HETATM 32 N13 UNL 1 -0.259 -5.587 -1.392 1.00 0.00 N +HETATM 33 C18 UNL 1 0.503 -4.750 -2.192 1.00 0.00 C +HETATM 34 N14 UNL 1 1.716 -4.533 -1.542 1.00 0.00 N +HETATM 35 C19 UNL 1 2.462 -3.343 -1.814 1.00 0.00 C +HETATM 36 O3 UNL 1 0.172 -4.280 -3.263 1.00 0.00 O +HETATM 37 C20 UNL 1 -3.068 -4.996 0.106 1.00 0.00 C +HETATM 38 N15 UNL 1 -2.264 -4.346 1.113 1.00 0.00 N +HETATM 39 C21 UNL 1 -0.892 -3.945 0.940 1.00 0.00 C +HETATM 40 N16 UNL 1 0.087 -5.006 0.993 1.00 0.00 N +HETATM 41 C22 UNL 1 1.289 -4.633 1.631 1.00 0.00 C +HETATM 42 N17 UNL 1 2.372 -4.989 0.833 1.00 0.00 N +HETATM 43 C23 UNL 1 1.911 -5.479 -0.449 1.00 0.00 C +HETATM 44 C24 UNL 1 2.698 -6.701 -0.927 1.00 0.00 C +HETATM 45 C25 UNL 1 0.413 -5.841 -0.150 1.00 0.00 C +HETATM 46 C26 UNL 1 3.735 -4.601 1.184 1.00 0.00 C +HETATM 47 N18 UNL 1 4.147 -3.294 0.722 1.00 0.00 N +HETATM 48 C27 UNL 1 5.068 -2.500 1.513 1.00 0.00 C +HETATM 49 N19 UNL 1 4.771 -1.105 1.274 1.00 0.00 N +HETATM 50 C28 UNL 1 3.965 -1.079 0.100 1.00 0.00 C +HETATM 51 N20 UNL 1 2.854 -0.201 -0.118 1.00 0.00 N +HETATM 52 C29 UNL 1 2.203 0.455 1.006 1.00 0.00 C +HETATM 53 N21 UNL 1 2.816 1.686 1.441 1.00 0.00 N +HETATM 54 C30 UNL 1 4.160 1.884 1.968 1.00 0.00 C +HETATM 55 C31 UNL 1 4.204 1.662 3.483 1.00 0.00 C +HETATM 56 C32 UNL 1 4.346 3.394 1.602 1.00 0.00 C +HETATM 57 N22 UNL 1 5.020 3.310 0.329 1.00 0.00 N +HETATM 58 C33 UNL 1 4.800 4.165 -0.810 1.00 0.00 C +HETATM 59 N23 UNL 1 3.413 4.270 -1.213 1.00 0.00 N +HETATM 60 C34 UNL 1 2.635 3.185 -1.622 1.00 0.00 C +HETATM 61 O4 UNL 1 3.074 2.081 -1.881 1.00 0.00 O +HETATM 62 C35 UNL 1 2.597 5.443 -1.065 1.00 0.00 C +HETATM 63 C36 UNL 1 3.216 6.695 -1.695 1.00 0.00 C +HETATM 64 N24 UNL 1 2.094 5.726 0.272 1.00 0.00 N +HETATM 65 C37 UNL 1 2.716 5.331 1.514 1.00 0.00 C +HETATM 66 N25 UNL 1 3.017 3.923 1.613 1.00 0.00 N +HETATM 67 C38 UNL 1 2.095 2.883 1.544 1.00 0.00 C +HETATM 68 O5 UNL 1 0.884 3.003 1.558 1.00 0.00 O +HETATM 69 C39 UNL 1 0.739 6.068 0.209 1.00 0.00 C +HETATM 70 O6 UNL 1 0.059 6.495 1.127 1.00 0.00 O +HETATM 71 C40 UNL 1 4.870 -1.131 -1.177 1.00 0.00 C +HETATM 72 C41 UNL 1 3.187 -2.351 0.337 1.00 0.00 C +HETATM 73 N26 UNL 1 2.313 -2.385 -0.755 1.00 0.00 N +HETATM 74 C42 UNL 1 1.998 -1.008 -0.996 1.00 0.00 C +HETATM 75 O7 UNL 1 1.264 -0.601 -1.875 1.00 0.00 O +HETATM 76 C43 UNL 1 5.750 -0.076 1.509 1.00 0.00 C +HETATM 77 N27 UNL 1 5.257 1.264 1.263 1.00 0.00 N +HETATM 78 C44 UNL 1 5.698 2.094 0.232 1.00 0.00 C +HETATM 79 O8 UNL 1 6.550 1.820 -0.598 1.00 0.00 O +HETATM 80 O9 UNL 1 5.935 -2.932 2.252 1.00 0.00 O +HETATM 81 O10 UNL 1 1.384 -4.010 2.676 1.00 0.00 O +HETATM 82 O11 UNL 1 -2.973 -3.837 -3.188 1.00 0.00 O +HETATM 83 C45 UNL 1 -4.330 -4.091 0.007 1.00 0.00 C +HETATM 84 C46 UNL 1 -5.585 -4.946 -0.230 1.00 0.00 C +HETATM 85 N28 UNL 1 -4.341 -3.441 1.286 1.00 0.00 N +HETATM 86 C47 UNL 1 -3.080 -3.485 1.868 1.00 0.00 C +HETATM 87 O12 UNL 1 -2.723 -2.834 2.834 1.00 0.00 O +HETATM 88 C48 UNL 1 -4.473 0.351 -1.671 1.00 0.00 C +HETATM 89 O13 UNL 1 -3.877 0.522 -2.720 1.00 0.00 O +HETATM 90 C49 UNL 1 -1.361 1.454 -0.351 1.00 0.00 C +HETATM 91 O14 UNL 1 -0.951 0.309 -0.437 1.00 0.00 O +HETATM 92 H1 UNL 1 -0.920 4.169 0.506 1.00 0.00 H +HETATM 93 H2 UNL 1 -0.290 3.016 -2.853 1.00 0.00 H +HETATM 94 H3 UNL 1 0.589 1.694 -2.101 1.00 0.00 H +HETATM 95 H4 UNL 1 1.275 5.303 -2.865 1.00 0.00 H +HETATM 96 H5 UNL 1 -1.135 6.197 -2.558 1.00 0.00 H +HETATM 97 H6 UNL 1 -1.578 6.704 -0.920 1.00 0.00 H +HETATM 98 H7 UNL 1 -5.172 2.885 -2.292 1.00 0.00 H +HETATM 99 H8 UNL 1 -5.695 3.344 -0.674 1.00 0.00 H +HETATM 100 H9 UNL 1 -2.672 3.808 2.254 1.00 0.00 H +HETATM 101 H10 UNL 1 -4.339 3.597 1.697 1.00 0.00 H +HETATM 102 H11 UNL 1 -3.425 5.013 1.199 1.00 0.00 H +HETATM 103 H12 UNL 1 -2.672 -0.049 1.233 1.00 0.00 H +HETATM 104 H13 UNL 1 -2.659 1.307 2.330 1.00 0.00 H +HETATM 105 H14 UNL 1 -7.240 0.855 1.647 1.00 0.00 H +HETATM 106 H15 UNL 1 -6.733 2.449 1.105 1.00 0.00 H +HETATM 107 H16 UNL 1 -7.537 1.348 -0.027 1.00 0.00 H +HETATM 108 H17 UNL 1 -6.564 -0.995 -0.183 1.00 0.00 H +HETATM 109 H18 UNL 1 -6.374 -2.964 1.428 1.00 0.00 H +HETATM 110 H19 UNL 1 -5.396 -2.675 2.868 1.00 0.00 H +HETATM 111 H20 UNL 1 -2.927 -1.743 -0.323 1.00 0.00 H +HETATM 112 H21 UNL 1 -3.083 -1.662 -2.046 1.00 0.00 H +HETATM 113 H22 UNL 1 -1.811 -6.956 -1.287 1.00 0.00 H +HETATM 114 H23 UNL 1 -1.696 -6.037 -2.796 1.00 0.00 H +HETATM 115 H24 UNL 1 3.516 -3.613 -1.939 1.00 0.00 H +HETATM 116 H25 UNL 1 2.127 -2.892 -2.754 1.00 0.00 H +HETATM 117 H26 UNL 1 -3.302 -6.006 0.464 1.00 0.00 H +HETATM 118 H27 UNL 1 -0.652 -3.215 1.722 1.00 0.00 H +HETATM 119 H28 UNL 1 -0.787 -3.377 0.008 1.00 0.00 H +HETATM 120 H29 UNL 1 2.774 -7.458 -0.138 1.00 0.00 H +HETATM 121 H30 UNL 1 3.715 -6.420 -1.219 1.00 0.00 H +HETATM 122 H31 UNL 1 2.229 -7.169 -1.800 1.00 0.00 H +HETATM 123 H32 UNL 1 0.292 -6.889 0.150 1.00 0.00 H +HETATM 124 H33 UNL 1 3.820 -4.618 2.277 1.00 0.00 H +HETATM 125 H34 UNL 1 4.440 -5.340 0.792 1.00 0.00 H +HETATM 126 H35 UNL 1 2.143 -0.218 1.867 1.00 0.00 H +HETATM 127 H36 UNL 1 1.175 0.669 0.714 1.00 0.00 H +HETATM 128 H37 UNL 1 3.461 2.273 4.007 1.00 0.00 H +HETATM 129 H38 UNL 1 5.191 1.909 3.890 1.00 0.00 H +HETATM 130 H39 UNL 1 3.993 0.616 3.730 1.00 0.00 H +HETATM 131 H40 UNL 1 4.990 3.931 2.308 1.00 0.00 H +HETATM 132 H41 UNL 1 5.360 3.780 -1.668 1.00 0.00 H +HETATM 133 H42 UNL 1 5.192 5.154 -0.560 1.00 0.00 H +HETATM 134 H43 UNL 1 2.504 7.527 -1.728 1.00 0.00 H +HETATM 135 H44 UNL 1 4.082 7.041 -1.121 1.00 0.00 H +HETATM 136 H45 UNL 1 3.552 6.497 -2.719 1.00 0.00 H +HETATM 137 H46 UNL 1 2.052 5.580 2.348 1.00 0.00 H +HETATM 138 H47 UNL 1 3.641 5.905 1.627 1.00 0.00 H +HETATM 139 H48 UNL 1 5.647 -1.901 -1.106 1.00 0.00 H +HETATM 140 H49 UNL 1 4.315 -1.311 -2.103 1.00 0.00 H +HETATM 141 H50 UNL 1 5.376 -0.177 -1.331 1.00 0.00 H +HETATM 142 H51 UNL 1 2.533 -2.231 1.218 1.00 0.00 H +HETATM 143 H52 UNL 1 6.090 -0.148 2.547 1.00 0.00 H +HETATM 144 H53 UNL 1 6.623 -0.274 0.876 1.00 0.00 H +HETATM 145 H54 UNL 1 -5.478 -5.588 -1.112 1.00 0.00 H +HETATM 146 H55 UNL 1 -5.796 -5.589 0.631 1.00 0.00 H +HETATM 147 H56 UNL 1 -6.464 -4.315 -0.402 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 11 +CONECT 3 4 10 +CONECT 4 5 14 92 +CONECT 5 6 90 +CONECT 6 7 93 94 +CONECT 7 8 60 +CONECT 8 9 62 95 +CONECT 9 10 69 +CONECT 10 96 97 +CONECT 11 12 14 +CONECT 12 13 98 99 +CONECT 13 19 88 +CONECT 14 15 16 +CONECT 15 100 101 102 +CONECT 16 17 90 +CONECT 17 18 103 104 +CONECT 18 19 24 +CONECT 19 20 21 +CONECT 20 105 106 107 +CONECT 21 22 26 108 +CONECT 22 23 24 +CONECT 23 85 109 110 +CONECT 24 25 25 +CONECT 26 27 88 +CONECT 27 28 111 112 +CONECT 28 29 83 +CONECT 29 30 82 82 +CONECT 30 31 37 +CONECT 31 32 113 114 +CONECT 32 33 45 +CONECT 33 34 36 36 +CONECT 34 35 43 +CONECT 35 73 115 116 +CONECT 37 38 83 117 +CONECT 38 39 86 +CONECT 39 40 118 119 +CONECT 40 41 45 +CONECT 41 42 81 81 +CONECT 42 43 46 +CONECT 43 44 45 +CONECT 44 120 121 122 +CONECT 45 123 +CONECT 46 47 124 125 +CONECT 47 48 72 +CONECT 48 49 80 80 +CONECT 49 50 76 +CONECT 50 51 71 72 +CONECT 51 52 74 +CONECT 52 53 126 127 +CONECT 53 54 67 +CONECT 54 55 56 77 +CONECT 55 128 129 130 +CONECT 56 57 66 131 +CONECT 57 58 78 +CONECT 58 59 132 133 +CONECT 59 60 62 +CONECT 60 61 61 +CONECT 62 63 64 +CONECT 63 134 135 136 +CONECT 64 65 69 +CONECT 65 66 137 138 +CONECT 66 67 +CONECT 67 68 68 +CONECT 69 70 70 +CONECT 71 139 140 141 +CONECT 72 73 142 +CONECT 73 74 +CONECT 74 75 75 +CONECT 76 77 143 144 +CONECT 77 78 +CONECT 78 79 79 +CONECT 83 84 85 +CONECT 84 145 146 147 +CONECT 85 86 +CONECT 86 87 87 +CONECT 88 89 89 +CONECT 90 91 91 +END diff --git a/structures_3d/WUXBTHUXKVVXNY-JZCXSNBESA-N.sdf b/structures_3d/WUXBTHUXKVVXNY-JZCXSNBESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2feebbff10e1a9149eac69db39137dcc15c62389 --- /dev/null +++ b/structures_3d/WUXBTHUXKVVXNY-JZCXSNBESA-N.sdf @@ -0,0 +1,320 @@ + + RDKit 3D + +147168 0 0 0 0 0 0 0 0999 V2000 + -3.7881 5.1669 -2.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1732 4.4994 -1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8602 4.7175 -1.3047 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4902 3.7546 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8075 2.6179 -0.8817 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1981 2.6958 -1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2977 3.6033 -1.6567 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2721 5.0451 -1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2815 5.7949 -1.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0961 5.9102 -1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6608 3.3991 -0.9986 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9383 2.7796 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0254 1.3672 -0.8935 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8297 3.1794 0.1704 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3433 3.9382 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5169 1.8017 0.3561 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0669 0.9663 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5118 0.9171 1.5082 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4443 0.8373 0.3734 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.8157 1.4005 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5536 -0.6906 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2442 -1.2335 1.4035 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4015 -2.6036 1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7705 -0.2579 2.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5169 -0.3847 3.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6871 -0.8898 -1.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6494 -1.8844 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0578 -3.2782 -1.1804 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1827 -4.0433 -2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5955 -5.0368 -1.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6078 -5.9652 -1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2590 -5.5866 -1.3921 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5028 -4.7502 -2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7159 -4.5327 -1.5423 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4624 -3.3432 -1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1716 -4.2797 -3.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0678 -4.9963 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2639 -4.3461 1.1134 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8917 -3.9450 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0873 -5.0064 0.9928 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2893 -4.6333 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3718 -4.9893 0.8328 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9105 -5.4792 -0.4487 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6975 -6.7014 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4129 -5.8409 -0.1498 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.7350 -4.6011 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1469 -3.2943 0.7222 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0684 -2.5004 1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7714 -1.1048 1.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9652 -1.0788 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8536 -0.2013 -0.1184 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2031 0.4552 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8162 1.6864 1.4405 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1604 1.8842 1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2044 1.6620 3.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3461 3.3939 1.6018 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.0204 3.3101 0.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7996 4.1653 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4133 4.2699 -1.2128 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6352 3.1853 -1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0743 2.0808 -1.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5965 5.4433 -1.0649 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2165 6.6950 -1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0945 5.7261 0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7156 5.3307 1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0173 3.9228 1.6128 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0955 2.8826 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8837 3.0027 1.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7387 6.0683 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0588 6.4952 1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8702 -1.1311 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1866 -2.3511 0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3130 -2.3851 -0.7547 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9984 -1.0077 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2641 -0.6013 -1.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7502 -0.0762 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2568 1.2638 1.2628 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6984 2.0938 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5497 1.8196 -0.5975 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9355 -2.9324 2.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3837 -4.0095 2.6761 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9727 -3.8369 -3.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3302 -4.0915 0.0072 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.5848 -4.9461 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3410 -3.4410 1.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0800 -3.4855 1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7231 -2.8345 2.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4733 0.3514 -1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8767 0.5221 -2.7201 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3609 1.4543 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9510 0.3089 -0.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9199 4.1694 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2900 3.0161 -2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5886 1.6940 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2753 5.3034 -2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1349 6.1971 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5781 6.7040 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1720 2.8849 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6950 3.3438 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6724 3.8077 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3391 3.5969 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4250 5.0131 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6721 -0.0486 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6589 1.3067 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2399 0.8549 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7331 2.4487 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5367 1.3485 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5635 -0.9946 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3737 -2.9638 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3963 -2.6746 2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9270 -1.7429 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0826 -1.6621 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8108 -6.9560 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6961 -6.0367 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5164 -3.6134 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1274 -2.8917 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3018 -6.0059 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6521 -3.2149 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7874 -3.3769 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7737 -7.4577 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7155 -6.4198 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2294 -7.1694 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2915 -6.8886 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8198 -4.6176 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4403 -5.3395 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1432 -0.2176 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1748 0.6690 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4612 2.2729 4.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1907 1.9093 3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9934 0.6157 3.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9903 3.9305 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3601 3.7796 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1923 5.1543 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5041 7.5272 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0824 7.0412 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5524 6.4970 -2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0518 5.5798 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6406 5.9054 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6468 -1.9007 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3150 -1.3111 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3761 -0.1772 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5335 -2.2313 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0903 -0.1479 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6227 -0.2745 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4782 -5.5881 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7963 -5.5895 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4640 -4.3153 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 2 11 1 0 + 11 12 1 0 + 12 13 1 0 + 11 14 1 0 + 14 15 1 1 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 1 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 21 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 33 36 2 0 + 30 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 6 + 43 45 1 0 + 42 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 54 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 2 0 + 59 62 1 0 + 62 63 1 6 + 62 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 2 0 + 64 69 1 0 + 69 70 2 0 + 50 71 1 0 + 50 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 2 0 + 49 76 1 0 + 76 77 1 0 + 77 78 1 0 + 78 79 2 0 + 48 80 2 0 + 41 81 2 0 + 29 82 2 0 + 28 83 1 0 + 83 84 1 6 + 83 85 1 0 + 85 86 1 0 + 86 87 2 0 + 26 88 1 0 + 88 89 2 0 + 16 90 1 0 + 90 91 2 0 + 10 3 1 0 + 14 4 1 0 + 90 5 1 0 + 60 7 1 0 + 62 8 1 0 + 69 9 1 0 + 88 13 1 0 + 19 13 1 0 + 24 18 1 0 + 85 23 1 0 + 45 32 1 0 + 43 34 1 0 + 73 35 1 0 + 83 37 1 0 + 86 38 1 0 + 45 40 1 0 + 72 47 1 0 + 74 51 1 0 + 67 53 1 0 + 77 54 1 0 + 66 56 1 0 + 78 57 1 0 + 4 92 1 0 + 6 93 1 0 + 6 94 1 0 + 8 95 1 0 + 10 96 1 0 + 10 97 1 0 + 12 98 1 0 + 12 99 1 0 + 15100 1 0 + 15101 1 0 + 15102 1 0 + 17103 1 0 + 17104 1 0 + 20105 1 0 + 20106 1 0 + 20107 1 0 + 21108 1 0 + 23109 1 0 + 23110 1 0 + 27111 1 0 + 27112 1 0 + 31113 1 0 + 31114 1 0 + 35115 1 0 + 35116 1 0 + 37117 1 0 + 39118 1 0 + 39119 1 0 + 44120 1 0 + 44121 1 0 + 44122 1 0 + 45123 1 1 + 46124 1 0 + 46125 1 0 + 52126 1 0 + 52127 1 0 + 55128 1 0 + 55129 1 0 + 55130 1 0 + 56131 1 1 + 58132 1 0 + 58133 1 0 + 63134 1 0 + 63135 1 0 + 63136 1 0 + 65137 1 0 + 65138 1 0 + 71139 1 0 + 71140 1 0 + 71141 1 0 + 72142 1 1 + 76143 1 0 + 76144 1 0 + 84145 1 0 + 84146 1 0 + 84147 1 0 +M END diff --git a/structures_3d/WUXBTHUXKVVXNY-JZCXSNBESA-N.xyz b/structures_3d/WUXBTHUXKVVXNY-JZCXSNBESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3328ad4450ae1acd082edc435b288a39829caf2a --- /dev/null +++ b/structures_3d/WUXBTHUXKVVXNY-JZCXSNBESA-N.xyz @@ -0,0 +1,149 @@ +147 + +O -3.788053 5.166869 -2.528505 +C -3.173221 4.499413 -1.714608 +N -1.860170 4.717512 -1.304692 +C -1.490172 3.754612 -0.323715 +N -0.807525 2.617943 -0.881698 +C 0.198118 2.695757 -1.925598 +N 1.297690 3.603271 -1.656678 +C 1.272077 5.045077 -1.799723 +N 0.281512 5.794883 -1.080628 +C -1.096078 5.910233 -1.501795 +N -3.660815 3.399081 -0.998593 +C -4.938311 2.779626 -1.225800 +N -5.025380 1.367205 -0.893454 +C -2.829676 3.179443 0.170353 +C -3.343276 3.938172 1.397871 +N -2.516933 1.801683 0.356100 +C -3.066854 0.966311 1.368489 +N -4.511780 0.917128 1.508176 +C -5.444329 0.837261 0.373408 +C -6.815692 1.400461 0.796533 +C -5.553585 -0.690636 0.116824 +N -5.244231 -1.233524 1.403499 +C -5.401486 -2.603639 1.774617 +C -4.770476 -0.257899 2.274159 +O -4.516906 -0.384659 3.458902 +N -4.687059 -0.889772 -1.017814 +C -3.649422 -1.884371 -1.133277 +N -4.057843 -3.278185 -1.180389 +C -3.182717 -4.043327 -2.006252 +N -2.595455 -5.036761 -1.232966 +C -1.607751 -5.965222 -1.706157 +N -0.258954 -5.586566 -1.392107 +C 0.502838 -4.750156 -2.191893 +N 1.715852 -4.532723 -1.542285 +C 2.462441 -3.343249 -1.814174 +O 0.171628 -4.279658 -3.263364 +C -3.067784 -4.996310 0.106267 +N -2.263898 -4.346082 1.113351 +C -0.891689 -3.944978 0.940124 +N 0.087252 -5.006358 0.992843 +C 1.289306 -4.633334 1.630593 +N 2.371831 -4.989283 0.832841 +C 1.910541 -5.479164 -0.448736 +C 2.697523 -6.701359 -0.927222 +C 0.412918 -5.840925 -0.149762 +C 3.735028 -4.601095 1.183772 +N 4.146932 -3.294306 0.722233 +C 5.068426 -2.500374 1.512964 +N 4.771394 -1.104827 1.273651 +C 3.965219 -1.078777 0.099660 +N 2.853596 -0.201292 -0.118434 +C 2.203113 0.455189 1.006130 +N 2.816217 1.686386 1.440510 +C 4.160404 1.884190 1.967717 +C 4.204363 1.662003 3.482624 +C 4.346140 3.393863 1.601801 +N 5.020396 3.310115 0.329062 +C 4.799598 4.165289 -0.810324 +N 3.413328 4.269940 -1.212798 +C 2.635174 3.185347 -1.622107 +O 3.074290 2.080769 -1.880856 +C 2.596523 5.443259 -1.064886 +C 3.216481 6.695027 -1.695351 +N 2.094495 5.726136 0.272452 +C 2.715627 5.330743 1.513599 +N 3.017252 3.922842 1.612813 +C 2.095479 2.882622 1.543739 +O 0.883681 3.002696 1.558175 +C 0.738724 6.068268 0.208745 +O 0.058764 6.495205 1.127383 +C 4.870167 -1.131147 -1.177342 +C 3.186550 -2.351116 0.336732 +N 2.312966 -2.385129 -0.754703 +C 1.998377 -1.007685 -0.996002 +O 1.264064 -0.601278 -1.875047 +C 5.750159 -0.076200 1.508653 +N 5.256798 1.263809 1.262802 +C 5.698396 2.093780 0.231844 +O 6.549661 1.819648 -0.597539 +O 5.935465 -2.932414 2.252289 +O 1.383721 -4.009543 2.676130 +O -2.972695 -3.836925 -3.187636 +C -4.330237 -4.091486 0.007172 +C -5.584766 -4.946062 -0.230197 +N -4.340963 -3.440972 1.285997 +C -3.080015 -3.485480 1.867920 +O -2.723084 -2.834473 2.833517 +C -4.473316 0.351413 -1.670795 +O -3.876686 0.522082 -2.720078 +C -1.360930 1.454277 -0.351397 +O -0.951030 0.308943 -0.437179 +H -0.919881 4.169399 0.505747 +H -0.289966 3.016087 -2.852531 +H 0.588550 1.693985 -2.101432 +H 1.275280 5.303423 -2.865259 +H -1.134872 6.197086 -2.557579 +H -1.578129 6.703950 -0.920476 +H -5.172031 2.884879 -2.291703 +H -5.695006 3.343832 -0.674101 +H -2.672416 3.807718 2.254313 +H -4.339099 3.596871 1.696735 +H -3.425003 5.013054 1.198510 +H -2.672134 -0.048597 1.233148 +H -2.658873 1.306711 2.329660 +H -7.239893 0.854851 1.647249 +H -6.733091 2.448660 1.104564 +H -7.536707 1.348472 -0.026997 +H -6.563511 -0.994590 -0.183290 +H -6.373662 -2.963805 1.427996 +H -5.396286 -2.674635 2.867929 +H -2.927029 -1.742932 -0.323029 +H -3.082599 -1.662077 -2.045614 +H -1.810754 -6.956039 -1.286623 +H -1.696110 -6.036669 -2.795888 +H 3.516358 -3.613375 -1.938973 +H 2.127431 -2.891690 -2.753723 +H -3.301827 -6.005876 0.464298 +H -0.652081 -3.214876 1.722154 +H -0.787378 -3.376913 0.007994 +H 2.773657 -7.457725 -0.138384 +H 3.715467 -6.419775 -1.218815 +H 2.229409 -7.169410 -1.800378 +H 0.291538 -6.888576 0.149621 +H 3.819783 -4.617599 2.276850 +H 4.440315 -5.339519 0.792459 +H 2.143187 -0.217621 1.867440 +H 1.174804 0.668987 0.713573 +H 3.461155 2.272904 4.006950 +H 5.190717 1.909252 3.890314 +H 3.993411 0.615726 3.730364 +H 4.990258 3.930501 2.307952 +H 5.360114 3.779571 -1.668498 +H 5.192297 5.154345 -0.560422 +H 2.504141 7.527191 -1.728446 +H 4.082424 7.041246 -1.120892 +H 3.552421 6.496989 -2.719242 +H 2.051808 5.579802 2.348163 +H 3.640636 5.905408 1.627164 +H 5.646781 -1.900742 -1.105767 +H 4.315026 -1.311140 -2.103267 +H 5.376141 -0.177245 -1.331173 +H 2.533465 -2.231302 1.217834 +H 6.090336 -0.147887 2.546850 +H 6.622711 -0.274450 0.875894 +H -5.478240 -5.588110 -1.112319 +H -5.796276 -5.589476 0.630906 +H -6.464023 -4.315310 -0.401606 diff --git a/structures_3d/WVKVDDALQQZUGC-UHFFFAOYSA-N.pdb b/structures_3d/WVKVDDALQQZUGC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..288523b08816e72bbec0b2fe80c465975120c2b5 --- /dev/null +++ b/structures_3d/WVKVDDALQQZUGC-UHFFFAOYSA-N.pdb @@ -0,0 +1,56 @@ +HETATM 1 C1 UNL 1 7.088 0.269 -0.476 1.00 0.00 C +HETATM 2 N1 UNL 1 5.642 0.135 -0.297 1.00 0.00 N +HETATM 3 C2 UNL 1 5.097 -0.131 0.959 1.00 0.00 C +HETATM 4 C3 UNL 1 3.776 -0.201 1.195 1.00 0.00 C +HETATM 5 C4 UNL 1 2.843 0.020 0.077 1.00 0.00 C +HETATM 6 C5 UNL 1 1.517 -0.077 0.321 1.00 0.00 C +HETATM 7 C6 UNL 1 0.423 0.095 -0.624 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.906 0.026 -0.388 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.486 -0.234 0.921 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.812 -0.298 1.107 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.774 -0.103 -0.032 1.00 0.00 C +HETATM 12 N2 UNL 1 -5.066 -0.169 0.129 1.00 0.00 N1+ +HETATM 13 C11 UNL 1 -6.024 -0.087 -1.019 1.00 0.00 C +HETATM 14 C12 UNL 1 -5.702 -0.332 1.474 1.00 0.00 C +HETATM 15 C13 UNL 1 -3.145 0.172 -1.369 1.00 0.00 C +HETATM 16 C14 UNL 1 -1.813 0.229 -1.511 1.00 0.00 C +HETATM 17 C15 UNL 1 3.424 0.344 -1.234 1.00 0.00 C +HETATM 18 C16 UNL 1 4.764 0.387 -1.351 1.00 0.00 C +HETATM 19 H1 UNL 1 7.395 1.303 -0.288 1.00 0.00 H +HETATM 20 H2 UNL 1 7.389 -0.004 -1.493 1.00 0.00 H +HETATM 21 H3 UNL 1 7.635 -0.386 0.212 1.00 0.00 H +HETATM 22 H4 UNL 1 5.823 -0.282 1.752 1.00 0.00 H +HETATM 23 H5 UNL 1 3.405 -0.413 2.191 1.00 0.00 H +HETATM 24 H6 UNL 1 1.228 -0.317 1.340 1.00 0.00 H +HETATM 25 H7 UNL 1 0.739 0.297 -1.646 1.00 0.00 H +HETATM 26 H8 UNL 1 -0.834 -0.386 1.776 1.00 0.00 H +HETATM 27 H9 UNL 1 -3.179 -0.508 2.105 1.00 0.00 H +HETATM 28 H10 UNL 1 -6.059 0.950 -1.361 1.00 0.00 H +HETATM 29 H11 UNL 1 -7.018 -0.406 -0.693 1.00 0.00 H +HETATM 30 H12 UNL 1 -5.692 -0.763 -1.810 1.00 0.00 H +HETATM 31 H13 UNL 1 -5.259 0.389 2.167 1.00 0.00 H +HETATM 32 H14 UNL 1 -5.542 -1.361 1.805 1.00 0.00 H +HETATM 33 H15 UNL 1 -6.773 -0.124 1.404 1.00 0.00 H +HETATM 34 H16 UNL 1 -3.761 0.345 -2.244 1.00 0.00 H +HETATM 35 H17 UNL 1 -1.388 0.437 -2.491 1.00 0.00 H +HETATM 36 H18 UNL 1 2.806 0.554 -2.095 1.00 0.00 H +HETATM 37 H19 UNL 1 5.241 0.629 -2.296 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 18 +CONECT 3 4 4 22 +CONECT 4 5 23 +CONECT 5 6 6 17 +CONECT 6 7 24 +CONECT 7 8 8 25 +CONECT 8 9 16 +CONECT 9 10 10 26 +CONECT 10 11 27 +CONECT 11 12 12 15 +CONECT 12 13 14 +CONECT 13 28 29 30 +CONECT 14 31 32 33 +CONECT 15 16 16 34 +CONECT 16 35 +CONECT 17 18 18 36 +CONECT 18 37 +END diff --git a/structures_3d/WVKVDDALQQZUGC-UHFFFAOYSA-N.sdf b/structures_3d/WVKVDDALQQZUGC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d84dffa88fc13e079e026989140955b633860295 --- /dev/null +++ b/structures_3d/WVKVDDALQQZUGC-UHFFFAOYSA-N.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 37 38 0 0 0 0 0 0 0 0999 V2000 + 7.0880 0.2690 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6423 0.1346 -0.2974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0974 -0.1308 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7756 -0.2010 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8426 0.0198 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5169 -0.0766 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4228 0.0948 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9060 0.0262 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4857 -0.2344 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 -0.2977 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7740 -0.1034 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0661 -0.1686 0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0245 -0.0867 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7018 -0.3317 1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1448 0.1721 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8130 0.2292 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4238 0.3436 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7635 0.3874 -1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3947 1.3034 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3888 -0.0041 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6347 -0.3858 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8234 -0.2816 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4052 -0.4125 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2284 -0.3174 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7393 0.2974 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8344 -0.3860 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1786 -0.5084 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0586 0.9505 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0183 -0.4057 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6919 -0.7634 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2594 0.3891 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5417 -1.3610 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7729 -0.1241 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7613 0.3451 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3885 0.4370 -2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8060 0.5538 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2405 0.6286 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 3 + 6 7 1 0 + 7 8 2 3 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 3 + 12 13 1 0 + 12 14 1 0 + 11 15 1 0 + 15 16 2 0 + 5 17 1 0 + 17 18 2 0 + 18 2 1 0 + 16 8 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 3 22 1 0 + 4 23 1 0 + 6 24 1 0 + 7 25 1 0 + 9 26 1 0 + 10 27 1 0 + 13 28 1 0 + 13 29 1 0 + 13 30 1 0 + 14 31 1 0 + 14 32 1 0 + 14 33 1 0 + 15 34 1 0 + 16 35 1 0 + 17 36 1 0 + 18 37 1 0 +M CHG 1 12 1 +M END diff --git a/structures_3d/WVKVDDALQQZUGC-UHFFFAOYSA-N.xyz b/structures_3d/WVKVDDALQQZUGC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7e0ee7bc0366b618d9dadec8257e39fb5e60bd26 --- /dev/null +++ b/structures_3d/WVKVDDALQQZUGC-UHFFFAOYSA-N.xyz @@ -0,0 +1,39 @@ +37 + +C 7.087993 0.269043 -0.475677 +N 5.642339 0.134555 -0.297440 +C 5.097408 -0.130835 0.958695 +C 3.775558 -0.200979 1.195116 +C 2.842567 0.019776 0.076656 +C 1.516946 -0.076634 0.320903 +C 0.422797 0.094822 -0.624498 +C -0.905987 0.026159 -0.387539 +C -1.485704 -0.234443 0.920595 +C -2.812481 -0.297740 1.106833 +C -3.773991 -0.103429 -0.032247 +N -5.066098 -0.168624 0.128608 +C -6.024469 -0.086736 -1.018506 +C -5.701770 -0.331731 1.474109 +C -3.144773 0.172055 -1.369016 +C -1.812956 0.229158 -1.510600 +C 3.423787 0.343597 -1.233666 +C 4.763511 0.387358 -1.350950 +H 7.394702 1.303400 -0.288344 +H 7.388806 -0.004079 -1.493267 +H 7.634673 -0.385829 0.211973 +H 5.823442 -0.281595 1.752065 +H 3.405174 -0.412520 2.190874 +H 1.228360 -0.317431 1.340272 +H 0.739324 0.297427 -1.645734 +H -0.834416 -0.386043 1.775624 +H -3.178562 -0.508402 2.105393 +H -6.058621 0.950466 -1.361164 +H -7.018294 -0.405749 -0.693068 +H -5.691942 -0.763411 -1.810309 +H -5.259399 0.389062 2.167065 +H -5.541738 -1.361037 1.804730 +H -6.772938 -0.124134 1.404373 +H -3.761286 0.345109 -2.243790 +H -1.388458 0.436988 -2.491461 +H 2.805962 0.553778 -2.094623 +H 5.240533 0.628630 -2.296259 diff --git a/structures_3d/WVNRXIRTYJJDOE-UHFFFAOYSA-N.pdb b/structures_3d/WVNRXIRTYJJDOE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cb4019b35ef5e86cb5416ec133d1fd879156abdb --- /dev/null +++ b/structures_3d/WVNRXIRTYJJDOE-UHFFFAOYSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 O1 UNL 1 5.337 -0.828 0.255 1.00 0.00 O +HETATM 2 C1 UNL 1 4.237 -0.778 0.771 1.00 0.00 C +HETATM 3 C2 UNL 1 2.967 -0.456 0.077 1.00 0.00 C +HETATM 4 C3 UNL 1 1.740 -0.420 0.747 1.00 0.00 C +HETATM 5 C4 UNL 1 0.559 -0.111 0.057 1.00 0.00 C +HETATM 6 C5 UNL 1 0.600 0.165 -1.310 1.00 0.00 C +HETATM 7 C6 UNL 1 1.833 0.127 -1.979 1.00 0.00 C +HETATM 8 C7 UNL 1 3.010 -0.180 -1.292 1.00 0.00 C +HETATM 9 S1 UNL 1 -0.842 0.563 -2.255 1.00 0.00 S +HETATM 10 C8 UNL 1 -2.087 0.484 -1.000 1.00 0.00 C +HETATM 11 C9 UNL 1 -3.414 0.750 -1.371 1.00 0.00 C +HETATM 12 C10 UNL 1 -4.444 0.705 -0.430 1.00 0.00 C +HETATM 13 C11 UNL 1 -4.157 0.391 0.894 1.00 0.00 C +HETATM 14 C12 UNL 1 -2.841 0.125 1.271 1.00 0.00 C +HETATM 15 C13 UNL 1 -1.804 0.170 0.329 1.00 0.00 C +HETATM 16 O2 UNL 1 -0.565 -0.114 0.845 1.00 0.00 O +HETATM 17 O3 UNL 1 4.066 -1.024 2.081 1.00 0.00 O +HETATM 18 H1 UNL 1 1.689 -0.632 1.813 1.00 0.00 H +HETATM 19 H2 UNL 1 1.887 0.339 -3.045 1.00 0.00 H +HETATM 20 H3 UNL 1 3.956 -0.204 -1.830 1.00 0.00 H +HETATM 21 H4 UNL 1 -3.657 0.997 -2.403 1.00 0.00 H +HETATM 22 H5 UNL 1 -5.467 0.913 -0.732 1.00 0.00 H +HETATM 23 H6 UNL 1 -4.954 0.354 1.633 1.00 0.00 H +HETATM 24 H7 UNL 1 -2.619 -0.119 2.307 1.00 0.00 H +HETATM 25 H8 UNL 1 4.971 -1.218 2.405 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 17 +CONECT 3 4 4 8 +CONECT 4 5 18 +CONECT 5 6 6 16 +CONECT 6 7 9 +CONECT 7 8 8 19 +CONECT 8 20 +CONECT 9 10 +CONECT 10 11 11 15 +CONECT 11 12 21 +CONECT 12 13 13 22 +CONECT 13 14 23 +CONECT 14 15 15 24 +CONECT 15 16 +CONECT 17 25 +END diff --git a/structures_3d/WVNRXIRTYJJDOE-UHFFFAOYSA-N.sdf b/structures_3d/WVNRXIRTYJJDOE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..895deb51645326706116b9eaeea24c91edd7c2e9 --- /dev/null +++ b/structures_3d/WVNRXIRTYJJDOE-UHFFFAOYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 5.3373 -0.8280 0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2365 -0.7784 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9674 -0.4559 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7403 -0.4198 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5585 -0.1105 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5999 0.1646 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8326 0.1274 -1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0100 -0.1805 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8422 0.5630 -2.2546 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0874 0.4838 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4142 0.7503 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4443 0.7046 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1573 0.3913 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8413 0.1254 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8037 0.1702 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5648 -0.1135 0.8454 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0665 -1.0238 2.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6891 -0.6317 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8868 0.3390 -3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9559 -0.2038 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6566 0.9970 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4673 0.9134 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9538 0.3538 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6190 -0.1194 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9713 -1.2184 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 2 17 1 0 + 8 3 1 0 + 16 5 1 0 + 15 10 1 0 + 4 18 1 0 + 7 19 1 0 + 8 20 1 0 + 11 21 1 0 + 12 22 1 0 + 13 23 1 0 + 14 24 1 0 + 17 25 1 0 +M END diff --git a/structures_3d/WVNRXIRTYJJDOE-UHFFFAOYSA-N.xyz b/structures_3d/WVNRXIRTYJJDOE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e7c63c1fa6428fbc861a5d5b238305f5f3e7bd6c --- /dev/null +++ b/structures_3d/WVNRXIRTYJJDOE-UHFFFAOYSA-N.xyz @@ -0,0 +1,27 @@ +25 + +O 5.337253 -0.828027 0.254604 +C 4.236506 -0.778368 0.770945 +C 2.967357 -0.455862 0.076627 +C 1.740303 -0.419832 0.746763 +C 0.558528 -0.110536 0.057027 +C 0.599880 0.164649 -1.310064 +C 1.832601 0.127436 -1.978585 +C 3.009951 -0.180495 -1.291985 +S -0.842203 0.563028 -2.254646 +C -2.087420 0.483827 -0.999626 +C -3.414185 0.750292 -1.371035 +C -4.444343 0.704552 -0.429649 +C -4.157275 0.391344 0.894393 +C -2.841334 0.125367 1.270778 +C -1.803682 0.170204 0.329024 +O -0.564759 -0.113512 0.845448 +O 4.066492 -1.023833 2.081494 +H 1.689092 -0.631725 1.812522 +H 1.886796 0.339009 -3.045151 +H 3.955897 -0.203823 -1.830192 +H -3.656571 0.996996 -2.402882 +H -5.467322 0.913406 -0.732442 +H -4.953818 0.353771 1.633006 +H -2.619038 -0.119420 2.306881 +H 4.971294 -1.218450 2.404883 diff --git a/structures_3d/WVOUBFJPZVITCN-UHFFFAOYSA-L.pdb b/structures_3d/WVOUBFJPZVITCN-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d66bf74b899d328e7bed84e99150a7269cb01c6d --- /dev/null +++ b/structures_3d/WVOUBFJPZVITCN-UHFFFAOYSA-L.pdb @@ -0,0 +1,127 @@ +HETATM 1 O1 UNL 1 10.145 -3.250 -0.089 1.00 0.00 O +HETATM 2 C1 UNL 1 9.681 -2.180 -0.901 1.00 0.00 C +HETATM 3 C2 UNL 1 9.124 -1.078 0.013 1.00 0.00 C +HETATM 4 N1 UNL 1 8.559 0.160 -0.720 1.00 0.00 N1+ +HETATM 5 C3 UNL 1 8.192 1.273 0.312 1.00 0.00 C +HETATM 6 C4 UNL 1 7.218 0.892 1.451 1.00 0.00 C +HETATM 7 N2 UNL 1 5.804 0.771 1.093 1.00 0.00 N +HETATM 8 C5 UNL 1 5.194 -0.472 1.207 1.00 0.00 C +HETATM 9 O2 UNL 1 5.830 -1.508 1.374 1.00 0.00 O +HETATM 10 C6 UNL 1 3.720 -0.520 1.059 1.00 0.00 C +HETATM 11 C7 UNL 1 3.070 -1.734 1.234 1.00 0.00 C +HETATM 12 C8 UNL 1 1.684 -1.800 1.110 1.00 0.00 C +HETATM 13 C9 UNL 1 0.888 -0.667 0.807 1.00 0.00 C +HETATM 14 C10 UNL 1 1.565 0.569 0.622 1.00 0.00 C +HETATM 15 C11 UNL 1 2.993 0.632 0.754 1.00 0.00 C +HETATM 16 C12 UNL 1 3.660 1.845 0.578 1.00 0.00 C +HETATM 17 C13 UNL 1 5.130 1.933 0.737 1.00 0.00 C +HETATM 18 O3 UNL 1 5.714 2.994 0.537 1.00 0.00 O +HETATM 19 C14 UNL 1 2.951 2.997 0.266 1.00 0.00 C +HETATM 20 C15 UNL 1 1.565 2.941 0.136 1.00 0.00 C +HETATM 21 C16 UNL 1 0.828 1.744 0.311 1.00 0.00 C +HETATM 22 C17 UNL 1 -0.601 1.684 0.193 1.00 0.00 C +HETATM 23 C18 UNL 1 -1.277 0.450 0.392 1.00 0.00 C +HETATM 24 C19 UNL 1 -0.541 -0.727 0.691 1.00 0.00 C +HETATM 25 C20 UNL 1 -1.279 -1.925 0.864 1.00 0.00 C +HETATM 26 C21 UNL 1 -2.668 -1.976 0.762 1.00 0.00 C +HETATM 27 C22 UNL 1 -3.377 -0.816 0.484 1.00 0.00 C +HETATM 28 C23 UNL 1 -2.708 0.395 0.294 1.00 0.00 C +HETATM 29 C24 UNL 1 -3.435 1.548 -0.006 1.00 0.00 C +HETATM 30 C25 UNL 1 -2.785 2.756 -0.217 1.00 0.00 C +HETATM 31 C26 UNL 1 -1.396 2.816 -0.116 1.00 0.00 C +HETATM 32 C27 UNL 1 -4.913 1.506 -0.098 1.00 0.00 C +HETATM 33 O4 UNL 1 -5.542 2.462 -0.540 1.00 0.00 O +HETATM 34 N3 UNL 1 -5.530 0.324 0.289 1.00 0.00 N +HETATM 35 C28 UNL 1 -4.855 -0.883 0.397 1.00 0.00 C +HETATM 36 O5 UNL 1 -5.436 -1.966 0.378 1.00 0.00 O +HETATM 37 C29 UNL 1 -6.993 0.287 0.281 1.00 0.00 C +HETATM 38 C30 UNL 1 -7.552 -0.022 -1.121 1.00 0.00 C +HETATM 39 N4 UNL 1 -9.084 -0.218 -1.216 1.00 0.00 N1+ +HETATM 40 C31 UNL 1 -9.516 -1.700 -1.010 1.00 0.00 C +HETATM 41 C32 UNL 1 -9.133 -2.346 0.328 1.00 0.00 C +HETATM 42 O6 UNL 1 -9.691 -1.639 1.426 1.00 0.00 O +HETATM 43 C33 UNL 1 -9.500 0.145 -2.657 1.00 0.00 C +HETATM 44 C34 UNL 1 -9.860 0.723 -0.293 1.00 0.00 C +HETATM 45 C35 UNL 1 7.357 -0.210 -1.572 1.00 0.00 C +HETATM 46 C36 UNL 1 9.631 0.769 -1.635 1.00 0.00 C +HETATM 47 H1 UNL 1 10.485 -3.955 -0.671 1.00 0.00 H +HETATM 48 H2 UNL 1 8.910 -2.570 -1.571 1.00 0.00 H +HETATM 49 H3 UNL 1 10.528 -1.823 -1.493 1.00 0.00 H +HETATM 50 H4 UNL 1 9.908 -0.721 0.693 1.00 0.00 H +HETATM 51 H5 UNL 1 8.323 -1.498 0.626 1.00 0.00 H +HETATM 52 H6 UNL 1 9.145 1.570 0.768 1.00 0.00 H +HETATM 53 H7 UNL 1 7.826 2.123 -0.272 1.00 0.00 H +HETATM 54 H8 UNL 1 7.269 1.704 2.190 1.00 0.00 H +HETATM 55 H9 UNL 1 7.564 0.001 1.982 1.00 0.00 H +HETATM 56 H10 UNL 1 3.627 -2.638 1.478 1.00 0.00 H +HETATM 57 H11 UNL 1 1.241 -2.780 1.268 1.00 0.00 H +HETATM 58 H12 UNL 1 3.461 3.950 0.133 1.00 0.00 H +HETATM 59 H13 UNL 1 1.074 3.882 -0.101 1.00 0.00 H +HETATM 60 H14 UNL 1 -0.787 -2.868 1.092 1.00 0.00 H +HETATM 61 H15 UNL 1 -3.182 -2.924 0.911 1.00 0.00 H +HETATM 62 H16 UNL 1 -3.345 3.660 -0.452 1.00 0.00 H +HETATM 63 H17 UNL 1 -0.953 3.794 -0.286 1.00 0.00 H +HETATM 64 H18 UNL 1 -7.316 -0.449 1.019 1.00 0.00 H +HETATM 65 H19 UNL 1 -7.359 1.263 0.622 1.00 0.00 H +HETATM 66 H20 UNL 1 -7.300 0.814 -1.785 1.00 0.00 H +HETATM 67 H21 UNL 1 -7.095 -0.921 -1.551 1.00 0.00 H +HETATM 68 H22 UNL 1 -10.607 -1.711 -1.123 1.00 0.00 H +HETATM 69 H23 UNL 1 -9.072 -2.274 -1.832 1.00 0.00 H +HETATM 70 H24 UNL 1 -8.051 -2.416 0.449 1.00 0.00 H +HETATM 71 H25 UNL 1 -9.531 -3.366 0.350 1.00 0.00 H +HETATM 72 H26 UNL 1 -9.552 -2.186 2.224 1.00 0.00 H +HETATM 73 H27 UNL 1 -8.941 -0.494 -3.347 1.00 0.00 H +HETATM 74 H28 UNL 1 -9.263 1.198 -2.834 1.00 0.00 H +HETATM 75 H29 UNL 1 -10.576 -0.024 -2.760 1.00 0.00 H +HETATM 76 H30 UNL 1 -10.929 0.524 -0.414 1.00 0.00 H +HETATM 77 H31 UNL 1 -9.558 0.570 0.742 1.00 0.00 H +HETATM 78 H32 UNL 1 -9.631 1.751 -0.588 1.00 0.00 H +HETATM 79 H33 UNL 1 6.863 0.710 -1.899 1.00 0.00 H +HETATM 80 H34 UNL 1 6.680 -0.832 -0.989 1.00 0.00 H +HETATM 81 H35 UNL 1 7.702 -0.773 -2.444 1.00 0.00 H +HETATM 82 H36 UNL 1 9.847 0.070 -2.447 1.00 0.00 H +HETATM 83 H37 UNL 1 9.238 1.702 -2.051 1.00 0.00 H +HETATM 84 H38 UNL 1 10.528 0.960 -1.039 1.00 0.00 H +CONECT 1 2 47 +CONECT 2 3 48 49 +CONECT 3 4 50 51 +CONECT 4 5 45 46 +CONECT 5 6 52 53 +CONECT 6 7 54 55 +CONECT 7 8 17 +CONECT 8 9 9 10 +CONECT 10 11 11 15 +CONECT 11 12 56 +CONECT 12 13 13 57 +CONECT 13 14 24 +CONECT 14 15 21 21 +CONECT 15 16 16 +CONECT 16 17 19 +CONECT 17 18 18 +CONECT 19 20 20 58 +CONECT 20 21 59 +CONECT 21 22 +CONECT 22 23 31 31 +CONECT 23 24 28 28 +CONECT 24 25 25 +CONECT 25 26 60 +CONECT 26 27 27 61 +CONECT 27 28 35 +CONECT 28 29 +CONECT 29 30 30 32 +CONECT 30 31 62 +CONECT 31 63 +CONECT 32 33 33 34 +CONECT 34 35 37 +CONECT 35 36 36 +CONECT 37 38 64 65 +CONECT 38 39 66 67 +CONECT 39 40 43 44 +CONECT 40 41 68 69 +CONECT 41 42 70 71 +CONECT 42 72 +CONECT 43 73 74 75 +CONECT 44 76 77 78 +CONECT 45 79 80 81 +CONECT 46 82 83 84 +END diff --git a/structures_3d/WVOUBFJPZVITCN-UHFFFAOYSA-L.sdf b/structures_3d/WVOUBFJPZVITCN-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6a19ca1e7cbf8429df31af0c14d4388a3c995622 --- /dev/null +++ b/structures_3d/WVOUBFJPZVITCN-UHFFFAOYSA-L.sdf @@ -0,0 +1,180 @@ + + RDKit 3D + + 84 90 0 0 0 0 0 0 0 0999 V2000 + 10.1447 -3.2505 -0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6814 -2.1804 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1243 -1.0778 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5587 0.1595 -0.7198 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1917 1.2732 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2185 0.8925 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8037 0.7707 1.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1940 -0.4717 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8299 -1.5082 1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7204 -0.5197 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0700 -1.7341 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6841 -1.7999 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8881 -0.6674 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5646 0.5687 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9929 0.6317 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6599 1.8451 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1296 1.9331 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7145 2.9935 0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 2.9972 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5651 2.9410 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8279 1.7435 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6005 1.6840 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2774 0.4505 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5406 -0.7275 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2792 -1.9255 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6678 -1.9760 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3775 -0.8163 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7077 0.3945 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4354 1.5484 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7846 2.7555 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3965 2.8160 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9132 1.5057 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5425 2.4625 -0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5303 0.3244 0.2889 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8553 -0.8832 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4355 -1.9656 0.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9930 0.2875 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5520 -0.0222 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0840 -0.2177 -1.2164 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5158 -1.6998 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1332 -2.3457 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6906 -1.6386 1.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5001 0.1449 -2.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8600 0.7225 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3565 -0.2098 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6308 0.7695 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4853 -3.9552 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9101 -2.5701 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5281 -1.8230 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9081 -0.7214 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3225 -1.4978 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1447 1.5698 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8263 2.1233 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2690 1.7036 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5636 0.0009 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6269 -2.6379 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2408 -2.7802 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4607 3.9505 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0736 3.8818 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7871 -2.8681 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1815 -2.9244 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3447 3.6596 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9525 3.7940 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3165 -0.4490 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3585 1.2630 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3003 0.8138 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0950 -0.9211 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6065 -1.7113 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0722 -2.2741 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0511 -2.4156 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5313 -3.3661 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5516 -2.1864 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9406 -0.4942 -3.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2631 1.1985 -2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5763 -0.0240 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9290 0.5238 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5581 0.5696 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6308 1.7515 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8632 0.7101 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6798 -0.8318 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7020 -0.7726 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8471 0.0705 -2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2381 1.7024 -2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5275 0.9595 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 16 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 29 32 1 0 + 32 33 2 0 + 32 34 1 0 + 34 35 1 0 + 35 36 2 0 + 34 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 39 43 1 0 + 39 44 1 0 + 4 45 1 0 + 4 46 1 0 + 17 7 1 0 + 31 22 2 0 + 15 10 1 0 + 28 23 2 0 + 24 13 1 0 + 35 27 1 0 + 21 14 2 0 + 1 47 1 0 + 2 48 1 0 + 2 49 1 0 + 3 50 1 0 + 3 51 1 0 + 5 52 1 0 + 5 53 1 0 + 6 54 1 0 + 6 55 1 0 + 11 56 1 0 + 12 57 1 0 + 19 58 1 0 + 20 59 1 0 + 25 60 1 0 + 26 61 1 0 + 30 62 1 0 + 31 63 1 0 + 37 64 1 0 + 37 65 1 0 + 38 66 1 0 + 38 67 1 0 + 40 68 1 0 + 40 69 1 0 + 41 70 1 0 + 41 71 1 0 + 42 72 1 0 + 43 73 1 0 + 43 74 1 0 + 43 75 1 0 + 44 76 1 0 + 44 77 1 0 + 44 78 1 0 + 45 79 1 0 + 45 80 1 0 + 45 81 1 0 + 46 82 1 0 + 46 83 1 0 + 46 84 1 0 +M CHG 2 4 1 39 1 +M END diff --git a/structures_3d/WVOUBFJPZVITCN-UHFFFAOYSA-L.xyz b/structures_3d/WVOUBFJPZVITCN-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f9991653ee75f98c9e94d2eb04aabf4da17f12f6 --- /dev/null +++ b/structures_3d/WVOUBFJPZVITCN-UHFFFAOYSA-L.xyz @@ -0,0 +1,86 @@ +84 + +O 10.144706 -3.250459 -0.088594 +C 9.681378 -2.180372 -0.901458 +C 9.124266 -1.077805 0.013135 +N 8.558701 0.159534 -0.719752 +C 8.191727 1.273234 0.312033 +C 7.218485 0.892473 1.450731 +N 5.803722 0.770744 1.092802 +C 5.194019 -0.471689 1.206561 +O 5.829860 -1.508250 1.374174 +C 3.720357 -0.519744 1.058872 +C 3.070036 -1.734050 1.233684 +C 1.684064 -1.799872 1.109723 +C 0.888124 -0.667389 0.806734 +C 1.564607 0.568727 0.621732 +C 2.992890 0.631747 0.753797 +C 3.659917 1.845052 0.578038 +C 5.129596 1.933082 0.737302 +O 5.714453 2.993508 0.536608 +C 2.950788 2.997195 0.266344 +C 1.565122 2.941010 0.135975 +C 0.827894 1.743547 0.310579 +C -0.600535 1.684044 0.192894 +C -1.277449 0.450471 0.392437 +C -0.540642 -0.727462 0.690743 +C -1.279178 -1.925458 0.864061 +C -2.667802 -1.975964 0.761937 +C -3.377474 -0.816334 0.483997 +C -2.707702 0.394524 0.293740 +C -3.435389 1.548362 -0.005676 +C -2.784550 2.755501 -0.217155 +C -1.396491 2.815950 -0.116109 +C -4.913163 1.505716 -0.098054 +O -5.542479 2.462460 -0.540309 +N -5.530322 0.324399 0.288946 +C -4.855272 -0.883227 0.397490 +O -5.435515 -1.965561 0.377717 +C -6.992971 0.287488 0.281001 +C -7.551956 -0.022188 -1.121236 +N -9.083961 -0.217693 -1.216415 +C -9.515770 -1.699816 -1.010434 +C -9.133243 -2.345724 0.327636 +O -9.690582 -1.638628 1.426284 +C -9.500133 0.144882 -2.656796 +C -9.860048 0.722532 -0.293381 +C 7.356516 -0.209826 -1.572250 +C 9.630762 0.769455 -1.635417 +H 10.485327 -3.955245 -0.671007 +H 8.910143 -2.570068 -1.571298 +H 10.528116 -1.822971 -1.492774 +H 9.908060 -0.721400 0.692623 +H 8.322520 -1.497811 0.626413 +H 9.144664 1.569823 0.768293 +H 7.826313 2.123297 -0.272179 +H 7.269022 1.703575 2.190425 +H 7.563559 0.000941 1.981820 +H 3.626941 -2.637881 1.477723 +H 1.240782 -2.780150 1.268217 +H 3.460657 3.950500 0.132898 +H 1.073619 3.881812 -0.100615 +H -0.787075 -2.868054 1.091695 +H -3.181547 -2.924450 0.910997 +H -3.344715 3.659557 -0.451918 +H -0.952525 3.793989 -0.285876 +H -7.316495 -0.448985 1.018978 +H -7.358505 1.263048 0.621955 +H -7.300317 0.813826 -1.785138 +H -7.095029 -0.921148 -1.550869 +H -10.606545 -1.711277 -1.122679 +H -9.072157 -2.274099 -1.832039 +H -8.051098 -2.415626 0.448608 +H -9.531280 -3.366138 0.349728 +H -9.551573 -2.186439 2.223705 +H -8.940644 -0.494160 -3.346623 +H -9.263114 1.198468 -2.833976 +H -10.576297 -0.023974 -2.760469 +H -10.929021 0.523837 -0.413999 +H -9.558139 0.569629 0.741720 +H -9.630786 1.751463 -0.588089 +H 6.863212 0.710064 -1.898913 +H 6.679826 -0.831803 -0.988831 +H 7.702047 -0.772622 -2.444268 +H 9.847129 0.070464 -2.447255 +H 9.238054 1.702380 -2.051471 +H 10.527509 0.959503 -1.038653 diff --git a/structures_3d/WWNNZCOKKKDOPX-UHFFFAOYSA-O.pdb b/structures_3d/WWNNZCOKKKDOPX-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d072bccf5b02b56a2ed8b33e8961bfed45a04784 --- /dev/null +++ b/structures_3d/WWNNZCOKKKDOPX-UHFFFAOYSA-O.pdb @@ -0,0 +1,28 @@ +HETATM 1 C1 UNL 1 2.456 -1.079 -0.321 1.00 0.00 C +HETATM 2 N1 UNL 1 1.270 -0.232 -0.099 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 1.421 1.077 0.208 1.00 0.00 C +HETATM 4 C3 UNL 1 0.309 1.884 0.428 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.967 1.335 0.335 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.105 -0.016 0.025 1.00 0.00 C +HETATM 7 C6 UNL 1 0.036 -0.787 -0.187 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.406 -0.694 -0.092 1.00 0.00 C +HETATM 9 O1 UNL 1 -2.532 -1.873 -0.360 1.00 0.00 O +HETATM 10 O2 UNL 1 -3.441 0.125 0.128 1.00 0.00 O +HETATM 11 H1 UNL 1 2.642 -1.630 0.605 1.00 0.00 H +HETATM 12 H2 UNL 1 2.248 -1.762 -1.149 1.00 0.00 H +HETATM 13 H3 UNL 1 3.312 -0.450 -0.575 1.00 0.00 H +HETATM 14 H4 UNL 1 2.433 1.469 0.277 1.00 0.00 H +HETATM 15 H5 UNL 1 0.434 2.937 0.672 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.841 1.963 0.506 1.00 0.00 H +HETATM 17 H7 UNL 1 -0.016 -1.846 -0.427 1.00 0.00 H +HETATM 18 H8 UNL 1 -4.252 -0.423 0.026 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 3 7 +CONECT 3 4 14 +CONECT 4 5 5 15 +CONECT 5 6 16 +CONECT 6 7 7 8 +CONECT 7 17 +CONECT 8 9 9 10 +CONECT 10 18 +END diff --git a/structures_3d/WWNNZCOKKKDOPX-UHFFFAOYSA-O.sdf b/structures_3d/WWNNZCOKKKDOPX-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6d01dca426ebb4bbfa8796d48baeb30edc65264b --- /dev/null +++ b/structures_3d/WWNNZCOKKKDOPX-UHFFFAOYSA-O.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 2.4556 -1.0791 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2697 -0.2322 -0.0991 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4214 1.0770 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3087 1.8839 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9670 1.3354 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1045 -0.0157 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0361 -0.7867 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4064 -0.6941 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5323 -1.8728 -0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4413 0.1253 0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6418 -1.6298 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2480 -1.7619 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3120 -0.4499 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4329 1.4688 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4340 2.9373 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8408 1.9632 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0162 -1.8463 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2516 -0.4226 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 2 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 3 14 1 0 + 4 15 1 0 + 5 16 1 0 + 7 17 1 0 + 10 18 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/WWNNZCOKKKDOPX-UHFFFAOYSA-O.xyz b/structures_3d/WWNNZCOKKKDOPX-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2c76d098af13c4c1652cd03cdd7c98b11f35aa5a --- /dev/null +++ b/structures_3d/WWNNZCOKKKDOPX-UHFFFAOYSA-O.xyz @@ -0,0 +1,20 @@ +18 + +C 2.455595 -1.079145 -0.320565 +N 1.269678 -0.232205 -0.099135 +C 1.421448 1.077020 0.207804 +C 0.308671 1.883892 0.427636 +C -0.966978 1.335398 0.334820 +C -1.104533 -0.015660 0.025275 +C 0.036109 -0.786665 -0.187093 +C -2.406384 -0.694103 -0.092147 +O -2.532275 -1.872817 -0.360378 +O -3.441309 0.125319 0.128124 +H 2.641825 -1.629762 0.604809 +H 2.247983 -1.761855 -1.148775 +H 3.311971 -0.449867 -0.575019 +H 2.432878 1.468775 0.276570 +H 0.434010 2.937341 0.672273 +H -1.840840 1.963248 0.506498 +H -0.016210 -1.846299 -0.426552 +H -4.251638 -0.422615 0.025855 diff --git a/structures_3d/WWPKRXOOVICNJY-UHFFFAOYSA-N.pdb b/structures_3d/WWPKRXOOVICNJY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8ee0fface756cffb50e4698dc75b06616d015244 --- /dev/null +++ b/structures_3d/WWPKRXOOVICNJY-UHFFFAOYSA-N.pdb @@ -0,0 +1,37 @@ +HETATM 1 C1 UNL 1 4.161 -0.481 -0.165 1.00 0.00 C +HETATM 2 O1 UNL 1 2.958 -1.158 0.174 1.00 0.00 O +HETATM 3 C2 UNL 1 1.789 -0.469 -0.004 1.00 0.00 C +HETATM 4 C3 UNL 1 0.635 -1.179 0.343 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.641 -0.605 0.215 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.755 0.715 -0.274 1.00 0.00 C +HETATM 7 C6 UNL 1 0.408 1.419 -0.620 1.00 0.00 C +HETATM 8 C7 UNL 1 1.671 0.832 -0.487 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.028 1.292 -0.403 1.00 0.00 C +HETATM 10 C9 UNL 1 -3.165 0.570 -0.053 1.00 0.00 C +HETATM 11 C10 UNL 1 -3.064 -0.729 0.430 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.803 -1.314 0.563 1.00 0.00 C +HETATM 13 O2 UNL 1 -4.375 1.182 -0.199 1.00 0.00 O +HETATM 14 H1 UNL 1 4.302 0.409 0.458 1.00 0.00 H +HETATM 15 H2 UNL 1 4.995 -1.161 0.034 1.00 0.00 H +HETATM 16 H3 UNL 1 4.185 -0.227 -1.230 1.00 0.00 H +HETATM 17 H4 UNL 1 0.741 -2.194 0.718 1.00 0.00 H +HETATM 18 H5 UNL 1 0.339 2.437 -0.999 1.00 0.00 H +HETATM 19 H6 UNL 1 2.537 1.420 -0.768 1.00 0.00 H +HETATM 20 H7 UNL 1 -2.143 2.306 -0.778 1.00 0.00 H +HETATM 21 H8 UNL 1 -3.946 -1.298 0.706 1.00 0.00 H +HETATM 22 H9 UNL 1 -1.732 -2.331 0.941 1.00 0.00 H +HETATM 23 H10 UNL 1 -5.070 0.564 0.082 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 +CONECT 3 4 8 8 +CONECT 4 5 5 17 +CONECT 5 6 12 +CONECT 6 7 7 9 +CONECT 7 8 18 +CONECT 8 19 +CONECT 9 10 10 20 +CONECT 10 11 13 +CONECT 11 12 12 21 +CONECT 12 22 +CONECT 13 23 +END diff --git a/structures_3d/WWPKRXOOVICNJY-UHFFFAOYSA-N.sdf b/structures_3d/WWPKRXOOVICNJY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..55106745e9bb2efcc8e44fd68cb7d1cc64a4ae8f --- /dev/null +++ b/structures_3d/WWPKRXOOVICNJY-UHFFFAOYSA-N.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 4.1613 -0.4809 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9577 -1.1582 0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7891 -0.4695 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6352 -1.1788 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6406 -0.6051 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7555 0.7151 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4077 1.4194 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6707 0.8321 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0284 1.2921 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1645 0.5703 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0644 -0.7285 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8035 -1.3138 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3750 1.1816 -0.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3023 0.4088 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9949 -1.1613 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1853 -0.2271 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7414 -2.1945 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3389 2.4371 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 1.4205 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1426 2.3061 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9458 -1.2983 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7315 -2.3313 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0699 0.5640 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 10 13 1 0 + 8 3 2 0 + 12 5 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 4 17 1 0 + 7 18 1 0 + 8 19 1 0 + 9 20 1 0 + 11 21 1 0 + 12 22 1 0 + 13 23 1 0 +M END diff --git a/structures_3d/WWPKRXOOVICNJY-UHFFFAOYSA-N.xyz b/structures_3d/WWPKRXOOVICNJY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..791608afe5c45c968062ee34a866e1f418395084 --- /dev/null +++ b/structures_3d/WWPKRXOOVICNJY-UHFFFAOYSA-N.xyz @@ -0,0 +1,25 @@ +23 + +C 4.161273 -0.480855 -0.164635 +O 2.957729 -1.158217 0.174051 +C 1.789116 -0.469459 -0.004437 +C 0.635209 -1.178819 0.342868 +C -0.640573 -0.605110 0.215162 +C -0.755473 0.715137 -0.274341 +C 0.407709 1.419399 -0.620368 +C 1.670670 0.832111 -0.486657 +C -2.028372 1.292123 -0.403482 +C -3.164548 0.570336 -0.052725 +C -3.064443 -0.728504 0.429738 +C -1.803473 -1.313805 0.562840 +O -4.375039 1.181609 -0.199114 +H 4.302309 0.408808 0.458010 +H 4.994933 -1.161310 0.033954 +H 4.185289 -0.227075 -1.229575 +H 0.741433 -2.194461 0.718196 +H 0.338881 2.437090 -0.999063 +H 2.537197 1.420464 -0.768438 +H -2.142621 2.306145 -0.777645 +H -3.945767 -1.298344 0.705568 +H -1.731525 -2.331253 0.941226 +H -5.069914 0.563991 0.081790 diff --git a/structures_3d/WWYDYZMNFQIYPT-UHFFFAOYSA-N.pdb b/structures_3d/WWYDYZMNFQIYPT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..77daf63f15bd3be857f31659f41a0ed53ae9fff6 --- /dev/null +++ b/structures_3d/WWYDYZMNFQIYPT-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 1.946 -0.535 2.236 1.00 0.00 C +HETATM 2 C2 UNL 1 2.498 -0.307 0.977 1.00 0.00 C +HETATM 3 C3 UNL 1 1.668 -0.054 -0.116 1.00 0.00 C +HETATM 4 C4 UNL 1 0.272 -0.025 0.038 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.270 -0.257 1.313 1.00 0.00 C +HETATM 6 C6 UNL 1 0.563 -0.510 2.403 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.623 0.249 -1.165 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.468 1.491 -1.008 1.00 0.00 C +HETATM 9 O1 UNL 1 -2.664 1.604 -1.226 1.00 0.00 O +HETATM 10 O2 UNL 1 -0.757 2.586 -0.656 1.00 0.00 O +HETATM 11 C9 UNL 1 -1.473 -0.954 -1.505 1.00 0.00 C +HETATM 12 O3 UNL 1 -2.308 -1.500 -0.801 1.00 0.00 O +HETATM 13 O4 UNL 1 -1.217 -1.448 -2.738 1.00 0.00 O +HETATM 14 H1 UNL 1 2.593 -0.732 3.087 1.00 0.00 H +HETATM 15 H2 UNL 1 3.577 -0.326 0.847 1.00 0.00 H +HETATM 16 H3 UNL 1 2.123 0.122 -1.089 1.00 0.00 H +HETATM 17 H4 UNL 1 -1.348 -0.251 1.467 1.00 0.00 H +HETATM 18 H5 UNL 1 0.131 -0.692 3.384 1.00 0.00 H +HETATM 19 H6 UNL 1 0.013 0.449 -2.040 1.00 0.00 H +HETATM 20 H7 UNL 1 -1.425 3.301 -0.596 1.00 0.00 H +HETATM 21 H8 UNL 1 -1.828 -2.212 -2.812 1.00 0.00 H +CONECT 1 2 2 6 14 +CONECT 2 3 15 +CONECT 3 4 4 16 +CONECT 4 5 7 +CONECT 5 6 6 17 +CONECT 6 18 +CONECT 7 8 11 19 +CONECT 8 9 9 10 +CONECT 10 20 +CONECT 11 12 12 13 +CONECT 13 21 +END diff --git a/structures_3d/WWYDYZMNFQIYPT-UHFFFAOYSA-N.sdf b/structures_3d/WWYDYZMNFQIYPT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..897c268379e2b75a6ffb412128bba78ce2111be5 --- /dev/null +++ b/structures_3d/WWYDYZMNFQIYPT-UHFFFAOYSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 1.9457 -0.5345 2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4977 -0.3070 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6678 -0.0545 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2725 -0.0248 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2699 -0.2567 1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5630 -0.5103 2.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6225 0.2495 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4683 1.4906 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6643 1.6045 -1.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7574 2.5859 -0.6555 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4728 -0.9538 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3081 -1.5001 -0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2173 -1.4477 -2.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5928 -0.7321 3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5768 -0.3256 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1227 0.1222 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3483 -0.2513 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1307 -0.6919 3.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0129 0.4488 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4252 3.3011 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8283 -2.2122 -2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 11 1 0 + 11 12 2 0 + 11 13 1 0 + 6 1 1 0 + 1 14 1 0 + 2 15 1 0 + 3 16 1 0 + 5 17 1 0 + 6 18 1 0 + 7 19 1 0 + 10 20 1 0 + 13 21 1 0 +M END diff --git a/structures_3d/WWYDYZMNFQIYPT-UHFFFAOYSA-N.xyz b/structures_3d/WWYDYZMNFQIYPT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..85e26b88f956b496999c3045a6157c99ef12522b --- /dev/null +++ b/structures_3d/WWYDYZMNFQIYPT-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C 1.945669 -0.534529 2.236084 +C 2.497710 -0.306972 0.977476 +C 1.667811 -0.054478 -0.116340 +C 0.272475 -0.024834 0.037687 +C -0.269938 -0.256714 1.312536 +C 0.563020 -0.510266 2.403427 +C -0.622539 0.249451 -1.164999 +C -1.468303 1.490645 -1.008374 +O -2.664344 1.604454 -1.225972 +O -0.757408 2.585897 -0.655503 +C -1.472802 -0.953786 -1.504922 +O -2.308111 -1.500137 -0.801015 +O -1.217260 -1.447694 -2.738269 +H 2.592787 -0.732079 3.086548 +H 3.576789 -0.325614 0.847223 +H 2.122665 0.122204 -1.088930 +H -1.348287 -0.251306 1.467228 +H 0.130668 -0.691905 3.384142 +H 0.012872 0.448772 -2.039851 +H -1.425167 3.301087 -0.595987 +H -1.828308 -2.212195 -2.812190 diff --git a/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-M.pdb b/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..839be7a63b3b88d558de52a1b7687806702659dc --- /dev/null +++ b/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-M.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 -4.115 0.241 -0.480 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.868 -0.621 -0.367 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.617 0.231 -0.147 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.364 -0.640 -0.035 1.00 0.00 C +HETATM 5 C5 UNL 1 0.887 0.212 0.186 1.00 0.00 C +HETATM 6 C6 UNL 1 2.140 -0.661 0.301 1.00 0.00 C +HETATM 7 C7 UNL 1 3.400 0.163 0.548 1.00 0.00 C +HETATM 8 C8 UNL 1 3.894 1.024 -0.619 1.00 0.00 C +HETATM 9 O1 UNL 1 3.524 0.670 -1.772 1.00 0.00 O +HETATM 10 O2 UNL 1 4.636 1.989 -0.276 1.00 0.00 O1- +HETATM 11 H1 UNL 1 -4.038 0.934 -1.323 1.00 0.00 H +HETATM 12 H2 UNL 1 -4.273 0.824 0.433 1.00 0.00 H +HETATM 13 H3 UNL 1 -4.997 -0.388 -0.637 1.00 0.00 H +HETATM 14 H4 UNL 1 -2.757 -1.215 -1.282 1.00 0.00 H +HETATM 15 H5 UNL 1 -2.990 -1.324 0.465 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.502 0.935 -0.980 1.00 0.00 H +HETATM 17 H7 UNL 1 -1.734 0.826 0.766 1.00 0.00 H +HETATM 18 H8 UNL 1 -0.480 -1.344 0.798 1.00 0.00 H +HETATM 19 H9 UNL 1 -0.247 -1.235 -0.948 1.00 0.00 H +HETATM 20 H10 UNL 1 0.996 0.919 -0.645 1.00 0.00 H +HETATM 21 H11 UNL 1 0.770 0.806 1.100 1.00 0.00 H +HETATM 22 H12 UNL 1 2.254 -1.269 -0.604 1.00 0.00 H +HETATM 23 H13 UNL 1 2.012 -1.360 1.137 1.00 0.00 H +HETATM 24 H14 UNL 1 3.251 0.805 1.426 1.00 0.00 H +HETATM 25 H15 UNL 1 4.221 -0.522 0.793 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 14 15 +CONECT 3 4 16 17 +CONECT 4 5 18 19 +CONECT 5 6 20 21 +CONECT 6 7 22 23 +CONECT 7 8 24 25 +CONECT 8 9 9 10 +END diff --git a/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-M.sdf b/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..70ddacdb3c08e50ce3498c01baa266833ef86896 --- /dev/null +++ b/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-M.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 25 24 0 0 0 0 0 0 0 0999 V2000 + -4.1153 0.2405 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8675 -0.6208 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6173 0.2305 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3644 -0.6397 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8872 0.2125 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1397 -0.6610 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3999 0.1633 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8941 1.0239 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5238 0.6704 -1.7724 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6358 1.9891 -0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0384 0.9342 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2725 0.8245 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9972 -0.3885 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7573 -1.2152 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9902 -1.3244 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5017 0.9353 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7344 0.8261 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4804 -1.3444 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2472 -1.2347 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9960 0.9192 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7696 0.8062 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2542 -1.2694 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0118 -1.3599 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2509 0.8045 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2209 -0.5224 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 6 22 1 0 + 6 23 1 0 + 7 24 1 0 + 7 25 1 0 +M CHG 1 10 -1 +M END diff --git a/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-M.xyz b/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..25fde3bdbff00b584362f722ad3c69ea3e3dd843 --- /dev/null +++ b/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-M.xyz @@ -0,0 +1,27 @@ +25 + +C -4.115302 0.240519 -0.479666 +C -2.867528 -0.620812 -0.367100 +C -1.617320 0.230529 -0.147144 +C -0.364418 -0.639655 -0.034540 +C 0.887174 0.212453 0.185571 +C 2.139719 -0.660965 0.300876 +C 3.399922 0.163262 0.548210 +C 3.894075 1.023936 -0.619308 +O 3.523799 0.670442 -1.772425 +O 4.635798 1.989067 -0.275780 +H -4.038380 0.934241 -1.322974 +H -4.272539 0.824482 0.432803 +H -4.997154 -0.388465 -0.636594 +H -2.757295 -1.215229 -1.281552 +H -2.990168 -1.324395 0.464544 +H -1.501686 0.935319 -0.979596 +H -1.734416 0.826114 0.766437 +H -0.480386 -1.344357 0.797884 +H -0.247226 -1.234720 -0.948418 +H 0.995963 0.919232 -0.645065 +H 0.769574 0.806212 1.100283 +H 2.254206 -1.269383 -0.604085 +H 2.011759 -1.359936 1.136696 +H 3.250894 0.804516 1.425866 +H 4.220939 -0.522408 0.793214 diff --git a/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-N.pdb b/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f6c1336eb3b94809416b3ad57b5954c4b249d9c --- /dev/null +++ b/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -3.875 0.284 1.063 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.779 -0.727 0.887 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.563 -0.091 0.223 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.446 -1.115 0.017 1.00 0.00 C +HETATM 5 C5 UNL 1 0.757 -0.563 -0.754 1.00 0.00 C +HETATM 6 C6 UNL 1 1.532 0.510 0.016 1.00 0.00 C +HETATM 7 C7 UNL 1 2.738 1.054 -0.754 1.00 0.00 C +HETATM 8 C8 UNL 1 3.842 0.029 -0.962 1.00 0.00 C +HETATM 9 O1 UNL 1 -4.814 0.469 0.309 1.00 0.00 O +HETATM 10 O2 UNL 1 -3.721 1.033 2.171 1.00 0.00 O +HETATM 11 H1 UNL 1 -2.526 -1.151 1.865 1.00 0.00 H +HETATM 12 H2 UNL 1 -3.174 -1.550 0.280 1.00 0.00 H +HETATM 13 H3 UNL 1 -1.855 0.340 -0.743 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.208 0.740 0.842 1.00 0.00 H +HETATM 15 H5 UNL 1 -0.114 -1.502 0.989 1.00 0.00 H +HETATM 16 H6 UNL 1 -0.846 -1.970 -0.543 1.00 0.00 H +HETATM 17 H7 UNL 1 1.421 -1.405 -0.978 1.00 0.00 H +HETATM 18 H8 UNL 1 0.422 -0.159 -1.717 1.00 0.00 H +HETATM 19 H9 UNL 1 0.870 1.355 0.235 1.00 0.00 H +HETATM 20 H10 UNL 1 1.863 0.107 0.981 1.00 0.00 H +HETATM 21 H11 UNL 1 3.153 1.900 -0.193 1.00 0.00 H +HETATM 22 H12 UNL 1 2.416 1.446 -1.725 1.00 0.00 H +HETATM 23 H13 UNL 1 4.159 -0.406 -0.009 1.00 0.00 H +HETATM 24 H14 UNL 1 3.521 -0.780 -1.623 1.00 0.00 H +HETATM 25 H15 UNL 1 4.714 0.505 -1.423 1.00 0.00 H +HETATM 26 H16 UNL 1 -4.485 1.647 2.151 1.00 0.00 H +CONECT 1 2 9 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 19 20 +CONECT 7 8 21 22 +CONECT 8 23 24 25 +CONECT 10 26 +END diff --git a/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-N.sdf b/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bed6eb75a791cd1139600856a0bd6972c38364de --- /dev/null +++ b/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-N.sdf @@ -0,0 +1,56 @@ + + RDKit 3D + + 26 25 0 0 0 0 0 0 0 0999 V2000 + -3.8750 0.2839 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7793 -0.7265 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5634 -0.0908 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4463 -1.1152 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7566 -0.5626 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5318 0.5096 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7381 1.0541 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8423 0.0290 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8145 0.4692 0.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7206 1.0332 2.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5256 -1.1513 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1736 -1.5496 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8553 0.3396 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2079 0.7400 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1144 -1.5021 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8458 -1.9700 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4212 -1.4048 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4216 -0.1588 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8701 1.3549 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8627 0.1068 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1529 1.9003 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4156 1.4461 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1592 -0.4065 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5205 -0.7805 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7138 0.5050 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4847 1.6469 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 1 9 2 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 + 8 24 1 0 + 8 25 1 0 + 10 26 1 0 +M END diff --git a/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-N.xyz b/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c1ebfb1d1cad2bcd77c85b05d1cc084dca4a0aeb --- /dev/null +++ b/structures_3d/WWZKQHOCKIZLMA-UHFFFAOYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -3.874962 0.283938 1.063437 +C -2.779344 -0.726506 0.887125 +C -1.563396 -0.090846 0.222513 +C -0.446292 -1.115243 0.017429 +C 0.756559 -0.562577 -0.754474 +C 1.531778 0.509554 0.016069 +C 2.738147 1.054091 -0.753781 +C 3.842299 0.028969 -0.961547 +O -4.814484 0.469228 0.308724 +O -3.720590 1.033241 2.170861 +H -2.525622 -1.151259 1.865144 +H -3.173631 -1.549644 0.280146 +H -1.855335 0.339648 -0.743434 +H -1.207875 0.740031 0.842296 +H -0.114382 -1.502110 0.988601 +H -0.845794 -1.969999 -0.542715 +H 1.421151 -1.404768 -0.977780 +H 0.421631 -0.158778 -1.717499 +H 0.870086 1.354930 0.235054 +H 1.862725 0.106812 0.980929 +H 3.152885 1.900275 -0.192846 +H 2.415588 1.446119 -1.725331 +H 4.159166 -0.406458 -0.008656 +H 3.520536 -0.780472 -1.622990 +H 4.713824 0.504960 -1.422539 +H -4.484671 1.646864 2.150845 diff --git a/structures_3d/WXMKPNITSTVMEF-UHFFFAOYSA-M.pdb b/structures_3d/WXMKPNITSTVMEF-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..42c52dac04625b9d25d11ef63c6cb46b322ca40c --- /dev/null +++ b/structures_3d/WXMKPNITSTVMEF-UHFFFAOYSA-M.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 UNL 1 2.370 -0.179 -0.333 1.00 0.00 C +HETATM 2 C2 UNL 1 0.871 -0.066 -0.122 1.00 0.00 C +HETATM 3 C3 UNL 1 0.239 1.189 -0.088 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.140 1.294 0.106 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.911 0.144 0.268 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.303 -1.110 0.237 1.00 0.00 C +HETATM 7 C7 UNL 1 0.077 -1.212 0.043 1.00 0.00 C +HETATM 8 O1 UNL 1 2.866 -1.350 -0.352 1.00 0.00 O +HETATM 9 O2 UNL 1 3.019 0.906 -0.475 1.00 0.00 O1- +HETATM 10 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +HETATM 11 H1 UNL 1 0.842 2.086 -0.215 1.00 0.00 H +HETATM 12 H2 UNL 1 -1.605 2.275 0.129 1.00 0.00 H +HETATM 13 H3 UNL 1 -2.983 0.225 0.419 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.895 -2.011 0.363 1.00 0.00 H +HETATM 15 H5 UNL 1 0.552 -2.192 0.019 1.00 0.00 H +CONECT 1 2 8 8 9 +CONECT 2 3 3 7 +CONECT 3 4 11 +CONECT 4 5 5 12 +CONECT 5 6 13 +CONECT 6 7 7 14 +CONECT 7 15 +END diff --git a/structures_3d/WXMKPNITSTVMEF-UHFFFAOYSA-M.sdf b/structures_3d/WXMKPNITSTVMEF-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bab733c61ef5cbe03a03583e5a44bd700feee67e --- /dev/null +++ b/structures_3d/WXMKPNITSTVMEF-UHFFFAOYSA-M.sdf @@ -0,0 +1,35 @@ + + RDKit 3D + + 15 14 0 0 0 0 0 0 0 0999 V2000 + 2.3696 -0.1787 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8712 -0.0657 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2394 1.1885 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1403 1.2939 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9112 0.1441 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3031 -1.1096 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0768 -1.2123 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8665 -1.3496 -0.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0193 0.9058 -0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 + 0.8422 2.0865 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6047 2.2745 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9829 0.2249 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8950 -2.0106 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5524 -2.1916 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 1 8 2 0 + 1 9 1 0 + 7 2 1 0 + 3 11 1 0 + 4 12 1 0 + 5 13 1 0 + 6 14 1 0 + 7 15 1 0 +M CHG 2 9 -1 10 1 +M END diff --git a/structures_3d/WXMKPNITSTVMEF-UHFFFAOYSA-M.xyz b/structures_3d/WXMKPNITSTVMEF-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3682e413aa8b2fd753d0a727df41f4206430cea8 --- /dev/null +++ b/structures_3d/WXMKPNITSTVMEF-UHFFFAOYSA-M.xyz @@ -0,0 +1,17 @@ +15 + +C 2.369595 -0.178678 -0.332675 +C 0.871218 -0.065692 -0.122313 +C 0.239394 1.188502 -0.087703 +C -1.140325 1.293855 0.105941 +C -1.911236 0.144115 0.268326 +C -1.303143 -1.109606 0.237115 +C 0.076752 -1.212338 0.043322 +O 2.866476 -1.349596 -0.351614 +O 3.019265 0.905785 -0.474694 +Na 0.000000 0.000000 0.000000 +H 0.842241 2.086478 -0.214637 +H -1.604748 2.274539 0.128745 +H -2.982871 0.224919 0.418766 +H -1.895039 -2.010643 0.362593 +H 0.552421 -2.191641 0.018828 diff --git a/structures_3d/WXNZTHHGJRFXKQ-UHFFFAOYSA-N.pdb b/structures_3d/WXNZTHHGJRFXKQ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..60dd8d31c44306314140527ff973dce70bc6920c --- /dev/null +++ b/structures_3d/WXNZTHHGJRFXKQ-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 0.314 1.218 -0.526 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.048 1.139 -0.233 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.569 -0.032 0.316 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.739 -1.124 0.573 1.00 0.00 C +HETATM 5 C5 UNL 1 0.625 -1.045 0.279 1.00 0.00 C +HETATM 6 C6 UNL 1 1.138 0.127 -0.269 1.00 0.00 C +HETATM 7 O1 UNL 1 2.462 0.249 -0.572 1.00 0.00 O +HETATM 8 CL1 UNL 1 -3.248 -0.133 0.679 1.00 0.00 CL +HETATM 9 H1 UNL 1 0.731 2.126 -0.954 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.693 1.990 -0.433 1.00 0.00 H +HETATM 11 H3 UNL 1 -1.148 -2.036 1.000 1.00 0.00 H +HETATM 12 H4 UNL 1 1.262 -1.900 0.482 1.00 0.00 H +HETATM 13 H5 UNL 1 2.913 -0.580 -0.342 1.00 0.00 H +CONECT 1 2 2 6 9 +CONECT 2 3 10 +CONECT 3 4 4 8 +CONECT 4 5 11 +CONECT 5 6 6 12 +CONECT 6 7 +CONECT 7 13 +END diff --git a/structures_3d/WXNZTHHGJRFXKQ-UHFFFAOYSA-N.sdf b/structures_3d/WXNZTHHGJRFXKQ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8fb6d263895fb606e0aec477f68422f98e7cc4ee --- /dev/null +++ b/structures_3d/WXNZTHHGJRFXKQ-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 0.3138 1.2180 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0483 1.1394 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5691 -0.0319 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7388 -1.1240 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6246 -1.0455 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1383 0.1271 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4616 0.2488 -0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2479 -0.1327 0.6793 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7306 2.1256 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6930 1.9905 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1476 -2.0355 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2624 -1.8999 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9134 -0.5799 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 3 8 1 0 + 6 1 1 0 + 1 9 1 0 + 2 10 1 0 + 4 11 1 0 + 5 12 1 0 + 7 13 1 0 +M END diff --git a/structures_3d/WXNZTHHGJRFXKQ-UHFFFAOYSA-N.xyz b/structures_3d/WXNZTHHGJRFXKQ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..938e8d21fbf4459e6516a56bbf5828570279578b --- /dev/null +++ b/structures_3d/WXNZTHHGJRFXKQ-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C 0.313818 1.217963 -0.526393 +C -1.048255 1.139436 -0.232771 +C -1.569104 -0.031936 0.315877 +C -0.738823 -1.123974 0.572707 +C 0.624574 -1.045495 0.278846 +C 1.138290 0.127100 -0.268885 +O 2.461598 0.248826 -0.571519 +Cl -3.247935 -0.132696 0.679304 +H 0.730610 2.125629 -0.954078 +H -1.692967 1.990480 -0.433376 +H -1.147614 -2.035536 1.000335 +H 1.262377 -1.899926 0.482085 +H 2.913430 -0.579871 -0.342132 diff --git a/structures_3d/WYURNTSHIVDZCO-UHFFFAOYSA-N.pdb b/structures_3d/WYURNTSHIVDZCO-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..138a849cbb5ffb043663c4c7ebee573545c30dbc --- /dev/null +++ b/structures_3d/WYURNTSHIVDZCO-UHFFFAOYSA-N.pdb @@ -0,0 +1,19 @@ +HETATM 1 C1 UNL 1 0.695 -0.728 0.332 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.748 -0.745 -0.102 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.131 0.713 0.035 1.00 0.00 C +HETATM 4 O1 UNL 1 0.053 1.478 -0.232 1.00 0.00 O +HETATM 5 C4 UNL 1 1.177 0.588 -0.239 1.00 0.00 C +HETATM 6 H1 UNL 1 0.753 -0.704 1.427 1.00 0.00 H +HETATM 7 H2 UNL 1 1.273 -1.586 -0.023 1.00 0.00 H +HETATM 8 H3 UNL 1 -0.816 -1.052 -1.152 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.379 -1.410 0.492 1.00 0.00 H +HETATM 10 H5 UNL 1 -1.455 0.944 1.056 1.00 0.00 H +HETATM 11 H6 UNL 1 -1.925 1.006 -0.658 1.00 0.00 H +HETATM 12 H7 UNL 1 1.505 0.473 -1.278 1.00 0.00 H +HETATM 13 H8 UNL 1 1.997 1.023 0.340 1.00 0.00 H +CONECT 1 2 5 6 7 +CONECT 2 3 8 9 +CONECT 3 4 10 11 +CONECT 4 5 +CONECT 5 12 13 +END diff --git a/structures_3d/WYURNTSHIVDZCO-UHFFFAOYSA-N.sdf b/structures_3d/WYURNTSHIVDZCO-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..41c8c9c9ba4ba0ad801f57c224d22ce7b935f43a --- /dev/null +++ b/structures_3d/WYURNTSHIVDZCO-UHFFFAOYSA-N.sdf @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 0.6954 -0.7281 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7479 -0.7446 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1310 0.7130 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0527 1.4784 -0.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1774 0.5877 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7531 -0.7042 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2725 -1.5855 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8158 -1.0521 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3793 -1.4102 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4546 0.9436 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9246 1.0064 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5051 0.4726 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9969 1.0228 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 1 1 0 + 1 6 1 0 + 1 7 1 0 + 2 8 1 0 + 2 9 1 0 + 3 10 1 0 + 3 11 1 0 + 5 12 1 0 + 5 13 1 0 +M END diff --git a/structures_3d/WYURNTSHIVDZCO-UHFFFAOYSA-N.xyz b/structures_3d/WYURNTSHIVDZCO-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4f69ae43471f599b72e97f4194c82aa7cfde319e --- /dev/null +++ b/structures_3d/WYURNTSHIVDZCO-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C 0.695401 -0.728053 0.332254 +C -0.747900 -0.744553 -0.101601 +C -1.131036 0.712971 0.035279 +O 0.052706 1.478399 -0.231560 +C 1.177407 0.587713 -0.239004 +H 0.753141 -0.704173 1.426924 +H 1.272539 -1.585505 -0.023251 +H -0.815755 -1.052150 -1.151832 +H -1.379338 -1.410187 0.492464 +H -1.454598 0.943636 1.055894 +H -1.924588 1.006447 -0.657562 +H 1.505087 0.472609 -1.277720 +H 1.996935 1.022845 0.339715 diff --git a/structures_3d/WZCQRUWWHSTZEM-UHFFFAOYSA-N.pdb b/structures_3d/WZCQRUWWHSTZEM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ca96a6ab65ad21c568f635c57bfc0bc7a7132a25 --- /dev/null +++ b/structures_3d/WZCQRUWWHSTZEM-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 C1 UNL 1 -0.192 1.509 0.989 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.237 0.588 0.911 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.123 -0.544 0.102 1.00 0.00 C +HETATM 4 C4 UNL 1 0.102 -0.801 -0.525 1.00 0.00 C +HETATM 5 C5 UNL 1 1.182 0.082 -0.405 1.00 0.00 C +HETATM 6 C6 UNL 1 1.001 1.269 0.307 1.00 0.00 C +HETATM 7 N1 UNL 1 2.347 -0.118 -1.158 1.00 0.00 N +HETATM 8 N2 UNL 1 -2.140 -1.509 0.091 1.00 0.00 N +HETATM 9 H1 UNL 1 -0.307 2.412 1.581 1.00 0.00 H +HETATM 10 H2 UNL 1 -2.150 0.774 1.470 1.00 0.00 H +HETATM 11 H3 UNL 1 0.217 -1.704 -1.117 1.00 0.00 H +HETATM 12 H4 UNL 1 1.796 2.008 0.354 1.00 0.00 H +HETATM 13 H5 UNL 1 3.161 0.357 -0.780 1.00 0.00 H +HETATM 14 H6 UNL 1 2.533 -1.095 -1.362 1.00 0.00 H +HETATM 15 H7 UNL 1 -2.127 -2.100 -0.733 1.00 0.00 H +HETATM 16 H8 UNL 1 -3.062 -1.127 0.275 1.00 0.00 H +CONECT 1 2 2 6 9 +CONECT 2 3 10 +CONECT 3 4 4 8 +CONECT 4 5 11 +CONECT 5 6 6 7 +CONECT 6 12 +CONECT 7 13 14 +CONECT 8 15 16 +END diff --git a/structures_3d/WZCQRUWWHSTZEM-UHFFFAOYSA-N.sdf b/structures_3d/WZCQRUWWHSTZEM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9597e2ee2e4aa811b9f7480ee9b340fa80d51343 --- /dev/null +++ b/structures_3d/WZCQRUWWHSTZEM-UHFFFAOYSA-N.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -0.1921 1.5088 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2374 0.5882 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1231 -0.5435 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1019 -0.8008 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1818 0.0821 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0010 1.2689 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3469 -0.1185 -1.1579 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1398 -1.5085 0.0915 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3071 2.4123 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1502 0.7737 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2169 -1.7041 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7962 2.0076 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1605 0.3568 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5333 -1.0954 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1265 -2.1004 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0624 -1.1272 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 3 8 1 0 + 6 1 1 0 + 1 9 1 0 + 2 10 1 0 + 4 11 1 0 + 6 12 1 0 + 7 13 1 0 + 7 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END diff --git a/structures_3d/WZCQRUWWHSTZEM-UHFFFAOYSA-N.xyz b/structures_3d/WZCQRUWWHSTZEM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..299b1ce00d16c26b8d75fe6f92ec672cf6c18eff --- /dev/null +++ b/structures_3d/WZCQRUWWHSTZEM-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C -0.192051 1.508816 0.988997 +C -1.237361 0.588233 0.910594 +C -1.123066 -0.543540 0.102240 +C 0.101936 -0.800841 -0.524934 +C 1.181798 0.082119 -0.404692 +C 1.000969 1.268949 0.306748 +N 2.346878 -0.118475 -1.157919 +N -2.139786 -1.508509 0.091466 +H -0.307051 2.412294 1.581207 +H -2.150177 0.773725 1.469604 +H 0.216906 -1.704083 -1.116989 +H 1.796153 2.007615 0.353507 +H 3.160507 0.356806 -0.780301 +H 2.533331 -1.095443 -1.361593 +H -2.126540 -2.100446 -0.733245 +H -3.062445 -1.127219 0.275311 diff --git a/structures_3d/XBDQKXXYIPTUBI-UHFFFAOYSA-N.pdb b/structures_3d/XBDQKXXYIPTUBI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5bbe9cab6fe1a3d41ada3eb4601e1feb7625798d --- /dev/null +++ b/structures_3d/XBDQKXXYIPTUBI-UHFFFAOYSA-N.pdb @@ -0,0 +1,16 @@ +HETATM 1 C1 UNL 1 1.115 -0.241 -0.118 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.294 -0.655 0.191 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.276 0.426 -0.211 1.00 0.00 C +HETATM 4 O1 UNL 1 1.780 -0.601 -1.075 1.00 0.00 O +HETATM 5 O2 UNL 1 1.617 0.619 0.787 1.00 0.00 O +HETATM 6 H1 UNL 1 -0.505 -1.583 -0.351 1.00 0.00 H +HETATM 7 H2 UNL 1 -0.374 -0.885 1.259 1.00 0.00 H +HETATM 8 H3 UNL 1 -2.302 0.105 -0.009 1.00 0.00 H +HETATM 9 H4 UNL 1 -1.191 0.656 -1.278 1.00 0.00 H +HETATM 10 H5 UNL 1 -1.093 1.353 0.344 1.00 0.00 H +HETATM 11 H6 UNL 1 2.522 0.806 0.461 1.00 0.00 H +CONECT 1 2 4 4 5 +CONECT 2 3 6 7 +CONECT 3 8 9 10 +CONECT 5 11 +END diff --git a/structures_3d/XBDQKXXYIPTUBI-UHFFFAOYSA-N.sdf b/structures_3d/XBDQKXXYIPTUBI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..905fd0d8064362a4cf9e0f4765c27515e4c572e7 --- /dev/null +++ b/structures_3d/XBDQKXXYIPTUBI-UHFFFAOYSA-N.sdf @@ -0,0 +1,26 @@ + + RDKit 3D + + 11 10 0 0 0 0 0 0 0 0999 V2000 + 1.1151 -0.2414 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2936 -0.6546 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2761 0.4264 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7795 -0.6005 -1.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6173 0.6192 0.7873 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5049 -1.5830 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3736 -0.8854 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3023 0.1046 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1913 0.6563 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0927 1.3527 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5225 0.8058 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 1 4 2 0 + 1 5 1 0 + 2 6 1 0 + 2 7 1 0 + 3 8 1 0 + 3 9 1 0 + 3 10 1 0 + 5 11 1 0 +M END diff --git a/structures_3d/XBDQKXXYIPTUBI-UHFFFAOYSA-N.xyz b/structures_3d/XBDQKXXYIPTUBI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bbc6a4eebb3bfaaf436df26d4c979ade81a25845 --- /dev/null +++ b/structures_3d/XBDQKXXYIPTUBI-UHFFFAOYSA-N.xyz @@ -0,0 +1,13 @@ +11 + +C 1.115128 -0.241449 -0.117661 +C -0.293628 -0.654625 0.191131 +C -1.276111 0.426438 -0.210919 +O 1.779521 -0.600504 -1.074898 +O 1.617349 0.619183 0.787270 +H -0.504880 -1.583041 -0.350667 +H -0.373591 -0.885353 1.258851 +H -2.302270 0.104578 -0.009109 +H -1.191324 0.656297 -1.278279 +H -1.092689 1.352693 0.343585 +H 2.522497 0.805783 0.460695 diff --git a/structures_3d/XBGGUPMXALFZOT-UHFFFAOYSA-N.pdb b/structures_3d/XBGGUPMXALFZOT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e6327b05dd5673505cedcdfd480616e6798eefcd --- /dev/null +++ b/structures_3d/XBGGUPMXALFZOT-UHFFFAOYSA-N.pdb @@ -0,0 +1,47 @@ +HETATM 1 C1 UNL 1 -1.510 0.351 -1.878 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.720 1.621 -2.421 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.953 2.697 -1.572 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.980 2.524 -0.194 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.769 1.256 0.349 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.532 0.157 -0.489 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.288 -1.215 0.097 1.00 0.00 C +HETATM 8 C8 UNL 1 0.178 -1.659 0.011 1.00 0.00 C +HETATM 9 C9 UNL 1 0.281 -3.082 0.554 1.00 0.00 C +HETATM 10 O1 UNL 1 0.564 -3.412 1.696 1.00 0.00 O +HETATM 11 O2 UNL 1 -0.037 -4.020 -0.364 1.00 0.00 O +HETATM 12 N1 UNL 1 1.056 -0.792 0.791 1.00 0.00 N +HETATM 13 C10 UNL 1 2.396 -0.672 0.503 1.00 0.00 C +HETATM 14 O3 UNL 1 2.923 -1.167 -0.489 1.00 0.00 O +HETATM 15 C11 UNL 1 3.187 0.122 1.551 1.00 0.00 C +HETATM 16 N2 UNL 1 2.283 0.812 2.498 1.00 0.00 N +HETATM 17 O4 UNL 1 -2.160 3.954 -2.058 1.00 0.00 O +HETATM 18 H1 UNL 1 -1.325 -0.487 -2.548 1.00 0.00 H +HETATM 19 H2 UNL 1 -1.695 1.748 -3.498 1.00 0.00 H +HETATM 20 H3 UNL 1 -2.164 3.374 0.457 1.00 0.00 H +HETATM 21 H4 UNL 1 -1.790 1.134 1.429 1.00 0.00 H +HETATM 22 H5 UNL 1 -1.933 -1.933 -0.427 1.00 0.00 H +HETATM 23 H6 UNL 1 -1.624 -1.233 1.143 1.00 0.00 H +HETATM 24 H7 UNL 1 0.535 -1.662 -1.026 1.00 0.00 H +HETATM 25 H8 UNL 1 0.099 -4.868 0.109 1.00 0.00 H +HETATM 26 H9 UNL 1 0.833 -0.603 1.767 1.00 0.00 H +HETATM 27 H10 UNL 1 3.824 -0.578 2.099 1.00 0.00 H +HETATM 28 H11 UNL 1 3.807 0.860 1.035 1.00 0.00 H +HETATM 29 H12 UNL 1 1.766 1.520 1.972 1.00 0.00 H +HETATM 30 H13 UNL 1 2.858 1.332 3.162 1.00 0.00 H +HETATM 31 H14 UNL 1 -2.111 3.921 -3.027 1.00 0.00 H +CONECT 1 2 2 6 18 +CONECT 2 3 19 +CONECT 3 4 4 17 +CONECT 4 5 20 +CONECT 5 6 6 21 +CONECT 6 7 +CONECT 7 8 22 23 +CONECT 8 9 12 24 +CONECT 9 10 10 11 +CONECT 11 25 +CONECT 12 13 26 +CONECT 13 14 14 15 +CONECT 15 16 27 28 +CONECT 16 29 30 +CONECT 17 31 +END diff --git a/structures_3d/XBGGUPMXALFZOT-UHFFFAOYSA-N.sdf b/structures_3d/XBGGUPMXALFZOT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..eaf08f14b1d98dc9d858b1f67374875313d30d4e --- /dev/null +++ b/structures_3d/XBGGUPMXALFZOT-UHFFFAOYSA-N.sdf @@ -0,0 +1,67 @@ + + RDKit 3D + + 31 31 0 0 0 0 0 0 0 0999 V2000 + -1.5100 0.3509 -1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7197 1.6209 -2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9526 2.6975 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9798 2.5241 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7692 1.2556 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5319 0.1566 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2876 -1.2154 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1782 -1.6588 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2808 -3.0819 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5637 -3.4119 1.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0373 -4.0195 -0.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0559 -0.7917 0.7913 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3963 -0.6724 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9233 -1.1672 -0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1866 0.1216 1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2832 0.8117 2.4984 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1599 3.9542 -2.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3254 -0.4867 -2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6955 1.7478 -3.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1643 3.3740 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7897 1.1339 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9329 -1.9331 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6242 -1.2329 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5350 -1.6623 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0992 -4.8680 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8328 -0.6029 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8244 -0.5775 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8074 0.8603 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7660 1.5198 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8583 1.3321 3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1113 3.9212 -3.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 3 17 1 0 + 6 1 1 0 + 1 18 1 0 + 2 19 1 0 + 4 20 1 0 + 5 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 11 25 1 0 + 12 26 1 0 + 15 27 1 0 + 15 28 1 0 + 16 29 1 0 + 16 30 1 0 + 17 31 1 0 +M END diff --git a/structures_3d/XBGGUPMXALFZOT-UHFFFAOYSA-N.xyz b/structures_3d/XBGGUPMXALFZOT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..525893a2f5a31bed8fe6db72288c94664ef9147b --- /dev/null +++ b/structures_3d/XBGGUPMXALFZOT-UHFFFAOYSA-N.xyz @@ -0,0 +1,33 @@ +31 + +C -1.510010 0.350857 -1.878312 +C -1.719679 1.620882 -2.420623 +C -1.952565 2.697453 -1.571656 +C -1.979764 2.524054 -0.193715 +C -1.769210 1.255620 0.348606 +C -1.531879 0.156578 -0.489202 +C -1.287581 -1.215402 0.097129 +C 0.178156 -1.658765 0.011101 +C 0.280785 -3.081873 0.553753 +O 0.563719 -3.411911 1.695843 +O -0.037286 -4.019538 -0.363709 +N 1.055854 -0.791693 0.791311 +C 2.396265 -0.672380 0.502732 +O 2.923326 -1.167214 -0.488746 +C 3.186585 0.121592 1.550676 +N 2.283224 0.811695 2.498426 +O -2.159895 3.954228 -2.057952 +H -1.325437 -0.486701 -2.547982 +H -1.695463 1.747816 -3.498193 +H -2.164256 3.374028 0.456817 +H -1.789663 1.133935 1.429042 +H -1.932865 -1.933108 -0.427027 +H -1.624181 -1.232886 1.142871 +H 0.534987 -1.662251 -1.025806 +H 0.099208 -4.867963 0.108565 +H 0.832847 -0.602869 1.767035 +H 3.824399 -0.577531 2.099217 +H 3.807378 0.860273 1.034949 +H 1.765983 1.519773 1.971648 +H 2.858320 1.332119 3.161507 +H -2.111304 3.921182 -3.027353 diff --git a/structures_3d/XBMXISXOPRJSTJ-UHFFFAOYSA-L.pdb b/structures_3d/XBMXISXOPRJSTJ-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..87d8f6c928c240f953a3c0adb8e7458bcf051f66 --- /dev/null +++ b/structures_3d/XBMXISXOPRJSTJ-UHFFFAOYSA-L.pdb @@ -0,0 +1,51 @@ +HETATM 1 C1 UNL 1 4.156 -0.983 1.247 1.00 0.00 C +HETATM 2 N1 UNL 1 3.221 -0.273 0.248 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 1.776 -0.510 0.711 1.00 0.00 C +HETATM 4 C3 UNL 1 0.712 0.139 -0.188 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.712 -0.139 0.337 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.776 0.510 -0.562 1.00 0.00 C +HETATM 7 N2 UNL 1 -3.221 0.273 -0.099 1.00 0.00 N1+ +HETATM 8 C6 UNL 1 -3.491 0.866 1.282 1.00 0.00 C +HETATM 9 C7 UNL 1 -4.156 0.983 -1.098 1.00 0.00 C +HETATM 10 C8 UNL 1 -3.592 -1.208 -0.097 1.00 0.00 C +HETATM 11 C9 UNL 1 3.491 -0.866 -1.133 1.00 0.00 C +HETATM 12 C10 UNL 1 3.592 1.208 0.246 1.00 0.00 C +HETATM 13 H1 UNL 1 3.914 -2.050 1.243 1.00 0.00 H +HETATM 14 H2 UNL 1 5.191 -0.823 0.930 1.00 0.00 H +HETATM 15 H3 UNL 1 3.988 -0.552 2.239 1.00 0.00 H +HETATM 16 H4 UNL 1 1.701 -0.116 1.732 1.00 0.00 H +HETATM 17 H5 UNL 1 1.628 -1.596 0.748 1.00 0.00 H +HETATM 18 H6 UNL 1 0.789 -0.246 -1.209 1.00 0.00 H +HETATM 19 H7 UNL 1 0.861 1.223 -0.232 1.00 0.00 H +HETATM 20 H8 UNL 1 -0.789 0.246 1.358 1.00 0.00 H +HETATM 21 H9 UNL 1 -0.861 -1.223 0.381 1.00 0.00 H +HETATM 22 H10 UNL 1 -1.628 1.596 -0.599 1.00 0.00 H +HETATM 23 H11 UNL 1 -1.701 0.116 -1.583 1.00 0.00 H +HETATM 24 H12 UNL 1 -3.184 1.916 1.272 1.00 0.00 H +HETATM 25 H13 UNL 1 -4.561 0.779 1.494 1.00 0.00 H +HETATM 26 H14 UNL 1 -2.921 0.302 2.024 1.00 0.00 H +HETATM 27 H15 UNL 1 -5.191 0.823 -0.781 1.00 0.00 H +HETATM 28 H16 UNL 1 -3.988 0.552 -2.090 1.00 0.00 H +HETATM 29 H17 UNL 1 -3.914 2.050 -1.094 1.00 0.00 H +HETATM 30 H18 UNL 1 -4.662 -1.298 0.113 1.00 0.00 H +HETATM 31 H19 UNL 1 -3.019 -1.713 0.684 1.00 0.00 H +HETATM 32 H20 UNL 1 -3.357 -1.624 -1.081 1.00 0.00 H +HETATM 33 H21 UNL 1 2.921 -0.302 -1.875 1.00 0.00 H +HETATM 34 H22 UNL 1 3.184 -1.916 -1.123 1.00 0.00 H +HETATM 35 H23 UNL 1 4.561 -0.779 -1.345 1.00 0.00 H +HETATM 36 H24 UNL 1 3.357 1.624 1.230 1.00 0.00 H +HETATM 37 H25 UNL 1 3.019 1.713 -0.535 1.00 0.00 H +HETATM 38 H26 UNL 1 4.662 1.298 0.036 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 11 12 +CONECT 3 4 16 17 +CONECT 4 5 18 19 +CONECT 5 6 20 21 +CONECT 6 7 22 23 +CONECT 7 8 9 10 +CONECT 8 24 25 26 +CONECT 9 27 28 29 +CONECT 10 30 31 32 +CONECT 11 33 34 35 +CONECT 12 36 37 38 +END diff --git a/structures_3d/XBMXISXOPRJSTJ-UHFFFAOYSA-L.sdf b/structures_3d/XBMXISXOPRJSTJ-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0fd8fa1d2cc44351b66c49f8116326a8bde90c71 --- /dev/null +++ b/structures_3d/XBMXISXOPRJSTJ-UHFFFAOYSA-L.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 38 37 0 0 0 0 0 0 0 0999 V2000 + 4.1558 -0.9829 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2207 -0.2730 0.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7756 -0.5102 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7121 0.1395 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7121 -0.1394 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7756 0.5103 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2207 0.2730 -0.0993 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4906 0.8658 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1558 0.9829 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5919 -1.2082 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4906 -0.8658 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5919 1.2082 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9144 -2.0499 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1905 -0.8226 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9876 -0.5523 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7008 -0.1159 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6285 -1.5963 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7890 -0.2465 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8608 1.2235 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7890 0.2465 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8608 -1.2234 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6285 1.5964 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7008 0.1160 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1841 1.9156 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5606 0.7793 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9206 0.3017 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1905 0.8225 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9876 0.5524 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9145 2.0499 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6621 -1.2978 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0190 -1.7132 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3570 -1.6237 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9206 -0.3018 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1841 -1.9156 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5606 -0.7794 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3571 1.6238 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0191 1.7132 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6621 1.2978 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 7 10 1 0 + 2 11 1 0 + 2 12 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 6 22 1 0 + 6 23 1 0 + 8 24 1 0 + 8 25 1 0 + 8 26 1 0 + 9 27 1 0 + 9 28 1 0 + 9 29 1 0 + 10 30 1 0 + 10 31 1 0 + 10 32 1 0 + 11 33 1 0 + 11 34 1 0 + 11 35 1 0 + 12 36 1 0 + 12 37 1 0 + 12 38 1 0 +M CHG 2 2 1 7 1 +M END diff --git a/structures_3d/XBMXISXOPRJSTJ-UHFFFAOYSA-L.xyz b/structures_3d/XBMXISXOPRJSTJ-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dc571d9d0516ed4bd4f529f40ddab47a80a52ddd --- /dev/null +++ b/structures_3d/XBMXISXOPRJSTJ-UHFFFAOYSA-L.xyz @@ -0,0 +1,40 @@ +38 + +C 4.155766 -0.982873 1.247318 +N 3.220747 -0.273008 0.248382 +C 1.775626 -0.510212 0.711398 +C 0.712091 0.139461 -0.187509 +C -0.712088 -0.139446 0.336580 +C -1.775629 0.510254 -0.562301 +N -3.220747 0.273009 -0.099297 +C -3.490572 0.865796 1.281896 +C -4.155780 0.982890 -1.098207 +C -3.591922 -1.208247 -0.097161 +C 3.490562 -0.865847 -1.132791 +C 3.591947 1.208241 0.246195 +H 3.914407 -2.049891 1.243181 +H 5.190535 -0.822589 0.930132 +H 3.987633 -0.552306 2.238852 +H 1.700847 -0.115926 1.731955 +H 1.628474 -1.596314 0.747657 +H 0.789019 -0.246477 -1.209416 +H 0.860836 1.223461 -0.232000 +H -0.789010 0.246457 1.358498 +H -0.860837 -1.223445 0.381039 +H -1.628492 1.596362 -0.598515 +H -1.700843 0.116015 -1.582877 +H -3.184092 1.915582 1.272162 +H -4.560613 0.779314 1.493961 +H -2.920561 0.301708 2.024184 +H -5.190547 0.822537 -0.781049 +H -3.987608 0.552392 -2.089765 +H -3.914469 2.049917 -1.094003 +H -4.662114 -1.297822 0.112848 +H -3.019025 -1.713242 0.684421 +H -3.357039 -1.623736 -1.081170 +H 2.920568 -0.301767 -1.875101 +H 3.184055 -1.915626 -1.123027 +H 4.560605 -0.779399 -1.344857 +H 3.357062 1.623772 1.230188 +H 3.019066 1.713218 -0.535410 +H 4.662144 1.297790 0.036197 diff --git a/structures_3d/XBWOPGDJMAJJDG-SSDOTTSWSA-N.pdb b/structures_3d/XBWOPGDJMAJJDG-SSDOTTSWSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d064371e95e372d0f5706daef0e1c96fa07ae2f --- /dev/null +++ b/structures_3d/XBWOPGDJMAJJDG-SSDOTTSWSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -2.451 0.785 -1.050 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.769 0.236 0.206 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.283 -0.141 -0.038 1.00 0.00 C +HETATM 4 C4 UNL 1 0.397 -0.698 1.225 1.00 0.00 C +HETATM 5 C5 UNL 1 1.818 -1.198 0.943 1.00 0.00 C +HETATM 6 C6 UNL 1 2.511 -0.464 -0.203 1.00 0.00 C +HETATM 7 C7 UNL 1 2.032 0.975 -0.312 1.00 0.00 C +HETATM 8 C8 UNL 1 0.527 1.059 -0.581 1.00 0.00 C +HETATM 9 N1 UNL 1 -2.526 -0.931 0.673 1.00 0.00 N +HETATM 10 H1 UNL 1 -3.511 0.992 -0.863 1.00 0.00 H +HETATM 11 H2 UNL 1 -1.996 1.726 -1.372 1.00 0.00 H +HETATM 12 H3 UNL 1 -2.389 0.075 -1.883 1.00 0.00 H +HETATM 13 H4 UNL 1 -1.817 1.001 0.990 1.00 0.00 H +HETATM 14 H5 UNL 1 -0.256 -0.932 -0.803 1.00 0.00 H +HETATM 15 H6 UNL 1 0.438 0.090 1.989 1.00 0.00 H +HETATM 16 H7 UNL 1 -0.176 -1.522 1.664 1.00 0.00 H +HETATM 17 H8 UNL 1 1.793 -2.270 0.707 1.00 0.00 H +HETATM 18 H9 UNL 1 2.411 -1.101 1.860 1.00 0.00 H +HETATM 19 H10 UNL 1 2.309 -0.984 -1.148 1.00 0.00 H +HETATM 20 H11 UNL 1 3.597 -0.494 -0.057 1.00 0.00 H +HETATM 21 H12 UNL 1 2.263 1.502 0.622 1.00 0.00 H +HETATM 22 H13 UNL 1 2.577 1.498 -1.107 1.00 0.00 H +HETATM 23 H14 UNL 1 0.364 1.128 -1.664 1.00 0.00 H +HETATM 24 H15 UNL 1 0.158 2.001 -0.155 1.00 0.00 H +HETATM 25 H16 UNL 1 -3.503 -0.675 0.808 1.00 0.00 H +HETATM 26 H17 UNL 1 -2.518 -1.655 -0.044 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 9 13 +CONECT 3 4 8 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 19 20 +CONECT 7 8 21 22 +CONECT 8 23 24 +CONECT 9 25 26 +END diff --git a/structures_3d/XBWOPGDJMAJJDG-SSDOTTSWSA-N.sdf b/structures_3d/XBWOPGDJMAJJDG-SSDOTTSWSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..97fbacc98135538f9a9c47c380e094a48b78f218 --- /dev/null +++ b/structures_3d/XBWOPGDJMAJJDG-SSDOTTSWSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 26 0 0 0 0 0 0 0 0999 V2000 + -2.4514 0.7847 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7686 0.2358 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2827 -0.1414 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3974 -0.6981 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8176 -1.1984 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5111 -0.4635 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0321 0.9748 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5270 1.0592 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5258 -0.9305 0.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5112 0.9922 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9962 1.7265 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3888 0.0748 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8175 1.0009 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2557 -0.9322 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4378 0.0897 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1762 -1.5222 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7932 -2.2695 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4114 -1.1015 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3086 -0.9844 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5967 -0.4943 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2635 1.5023 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5765 1.4978 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3644 1.1276 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1582 2.0006 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5034 -0.6754 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5182 -1.6552 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 2 9 1 0 + 8 3 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 + 8 24 1 0 + 9 25 1 0 + 9 26 1 0 +M END diff --git a/structures_3d/XBWOPGDJMAJJDG-SSDOTTSWSA-N.xyz b/structures_3d/XBWOPGDJMAJJDG-SSDOTTSWSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bd6d6828190c80492d4d134d9ad7028f36aea3b3 --- /dev/null +++ b/structures_3d/XBWOPGDJMAJJDG-SSDOTTSWSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -2.451379 0.784678 -1.050227 +C -1.768558 0.235761 0.205912 +C -0.282724 -0.141437 -0.038356 +C 0.397407 -0.698082 1.225050 +C 1.817648 -1.198430 0.942514 +C 2.511078 -0.463546 -0.203176 +C 2.032119 0.974783 -0.312448 +C 0.527014 1.059162 -0.580546 +N -2.525751 -0.930544 0.673037 +H -3.511247 0.992199 -0.862768 +H -1.996168 1.726466 -1.372121 +H -2.388766 0.074843 -1.882606 +H -1.817472 1.000864 0.990207 +H -0.255682 -0.932164 -0.802933 +H 0.437755 0.089687 1.988912 +H -0.176167 -1.522189 1.663576 +H 1.793232 -2.269523 0.707473 +H 2.411437 -1.101477 1.859633 +H 2.308597 -0.984353 -1.147526 +H 3.596671 -0.494328 -0.056943 +H 2.263494 1.502291 0.621692 +H 2.576512 1.497784 -1.106932 +H 0.364366 1.127592 -1.663754 +H 0.158167 2.000618 -0.154597 +H -3.503392 -0.675423 0.807591 +H -2.518192 -1.655230 -0.043984 diff --git a/structures_3d/XBWOPGDJMAJJDG-ZETCQYMHSA-N.pdb b/structures_3d/XBWOPGDJMAJJDG-ZETCQYMHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d064371e95e372d0f5706daef0e1c96fa07ae2f --- /dev/null +++ b/structures_3d/XBWOPGDJMAJJDG-ZETCQYMHSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -2.451 0.785 -1.050 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.769 0.236 0.206 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.283 -0.141 -0.038 1.00 0.00 C +HETATM 4 C4 UNL 1 0.397 -0.698 1.225 1.00 0.00 C +HETATM 5 C5 UNL 1 1.818 -1.198 0.943 1.00 0.00 C +HETATM 6 C6 UNL 1 2.511 -0.464 -0.203 1.00 0.00 C +HETATM 7 C7 UNL 1 2.032 0.975 -0.312 1.00 0.00 C +HETATM 8 C8 UNL 1 0.527 1.059 -0.581 1.00 0.00 C +HETATM 9 N1 UNL 1 -2.526 -0.931 0.673 1.00 0.00 N +HETATM 10 H1 UNL 1 -3.511 0.992 -0.863 1.00 0.00 H +HETATM 11 H2 UNL 1 -1.996 1.726 -1.372 1.00 0.00 H +HETATM 12 H3 UNL 1 -2.389 0.075 -1.883 1.00 0.00 H +HETATM 13 H4 UNL 1 -1.817 1.001 0.990 1.00 0.00 H +HETATM 14 H5 UNL 1 -0.256 -0.932 -0.803 1.00 0.00 H +HETATM 15 H6 UNL 1 0.438 0.090 1.989 1.00 0.00 H +HETATM 16 H7 UNL 1 -0.176 -1.522 1.664 1.00 0.00 H +HETATM 17 H8 UNL 1 1.793 -2.270 0.707 1.00 0.00 H +HETATM 18 H9 UNL 1 2.411 -1.101 1.860 1.00 0.00 H +HETATM 19 H10 UNL 1 2.309 -0.984 -1.148 1.00 0.00 H +HETATM 20 H11 UNL 1 3.597 -0.494 -0.057 1.00 0.00 H +HETATM 21 H12 UNL 1 2.263 1.502 0.622 1.00 0.00 H +HETATM 22 H13 UNL 1 2.577 1.498 -1.107 1.00 0.00 H +HETATM 23 H14 UNL 1 0.364 1.128 -1.664 1.00 0.00 H +HETATM 24 H15 UNL 1 0.158 2.001 -0.155 1.00 0.00 H +HETATM 25 H16 UNL 1 -3.503 -0.675 0.808 1.00 0.00 H +HETATM 26 H17 UNL 1 -2.518 -1.655 -0.044 1.00 0.00 H +CONECT 1 2 10 11 12 +CONECT 2 3 9 13 +CONECT 3 4 8 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 19 20 +CONECT 7 8 21 22 +CONECT 8 23 24 +CONECT 9 25 26 +END diff --git a/structures_3d/XBWOPGDJMAJJDG-ZETCQYMHSA-N.sdf b/structures_3d/XBWOPGDJMAJJDG-ZETCQYMHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..97fbacc98135538f9a9c47c380e094a48b78f218 --- /dev/null +++ b/structures_3d/XBWOPGDJMAJJDG-ZETCQYMHSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 26 0 0 0 0 0 0 0 0999 V2000 + -2.4514 0.7847 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7686 0.2358 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2827 -0.1414 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3974 -0.6981 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8176 -1.1984 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5111 -0.4635 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0321 0.9748 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5270 1.0592 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5258 -0.9305 0.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5112 0.9922 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9962 1.7265 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3888 0.0748 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8175 1.0009 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2557 -0.9322 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4378 0.0897 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1762 -1.5222 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7932 -2.2695 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4114 -1.1015 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3086 -0.9844 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5967 -0.4943 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2635 1.5023 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5765 1.4978 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3644 1.1276 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1582 2.0006 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5034 -0.6754 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5182 -1.6552 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 2 9 1 0 + 8 3 1 0 + 1 10 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 + 8 24 1 0 + 9 25 1 0 + 9 26 1 0 +M END diff --git a/structures_3d/XBWOPGDJMAJJDG-ZETCQYMHSA-N.xyz b/structures_3d/XBWOPGDJMAJJDG-ZETCQYMHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bd6d6828190c80492d4d134d9ad7028f36aea3b3 --- /dev/null +++ b/structures_3d/XBWOPGDJMAJJDG-ZETCQYMHSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -2.451379 0.784678 -1.050227 +C -1.768558 0.235761 0.205912 +C -0.282724 -0.141437 -0.038356 +C 0.397407 -0.698082 1.225050 +C 1.817648 -1.198430 0.942514 +C 2.511078 -0.463546 -0.203176 +C 2.032119 0.974783 -0.312448 +C 0.527014 1.059162 -0.580546 +N -2.525751 -0.930544 0.673037 +H -3.511247 0.992199 -0.862768 +H -1.996168 1.726466 -1.372121 +H -2.388766 0.074843 -1.882606 +H -1.817472 1.000864 0.990207 +H -0.255682 -0.932164 -0.802933 +H 0.437755 0.089687 1.988912 +H -0.176167 -1.522189 1.663576 +H 1.793232 -2.269523 0.707473 +H 2.411437 -1.101477 1.859633 +H 2.308597 -0.984353 -1.147526 +H 3.596671 -0.494328 -0.056943 +H 2.263494 1.502291 0.621692 +H 2.576512 1.497784 -1.106932 +H 0.364366 1.127592 -1.663754 +H 0.158167 2.000618 -0.154597 +H -3.503392 -0.675423 0.807591 +H -2.518192 -1.655230 -0.043984 diff --git a/structures_3d/XCIXKGXIYUWCLL-UHFFFAOYSA-N.pdb b/structures_3d/XCIXKGXIYUWCLL-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..badf53bee8d1e9d6ef396c6d877b100e441161b6 --- /dev/null +++ b/structures_3d/XCIXKGXIYUWCLL-UHFFFAOYSA-N.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 UNL 1 -1.416 -0.336 -0.243 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.855 1.084 -0.346 1.00 0.00 C +HETATM 3 C3 UNL 1 0.587 1.004 0.143 1.00 0.00 C +HETATM 4 C4 UNL 1 0.975 -0.448 -0.088 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.286 -1.196 0.310 1.00 0.00 C +HETATM 6 O1 UNL 1 2.069 -0.833 0.719 1.00 0.00 O +HETATM 7 H1 UNL 1 -1.714 -0.689 -1.237 1.00 0.00 H +HETATM 8 H2 UNL 1 -2.301 -0.379 0.400 1.00 0.00 H +HETATM 9 H3 UNL 1 -0.887 1.421 -1.389 1.00 0.00 H +HETATM 10 H4 UNL 1 -1.437 1.796 0.247 1.00 0.00 H +HETATM 11 H5 UNL 1 0.648 1.257 1.208 1.00 0.00 H +HETATM 12 H6 UNL 1 1.247 1.698 -0.388 1.00 0.00 H +HETATM 13 H7 UNL 1 1.219 -0.630 -1.141 1.00 0.00 H +HETATM 14 H8 UNL 1 -0.305 -2.216 -0.087 1.00 0.00 H +HETATM 15 H9 UNL 1 -0.361 -1.277 1.402 1.00 0.00 H +HETATM 16 H10 UNL 1 2.818 -0.257 0.489 1.00 0.00 H +CONECT 1 2 5 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 5 6 13 +CONECT 5 14 15 +CONECT 6 16 +END diff --git a/structures_3d/XCIXKGXIYUWCLL-UHFFFAOYSA-N.sdf b/structures_3d/XCIXKGXIYUWCLL-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c46b7614bec24c3609f7364dccc025d532f9e954 --- /dev/null +++ b/structures_3d/XCIXKGXIYUWCLL-UHFFFAOYSA-N.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -1.4161 -0.3360 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8545 1.0843 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5866 1.0042 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9751 -0.4475 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2864 -1.1960 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0692 -0.8331 0.7194 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7141 -0.6895 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3010 -0.3787 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8870 1.4213 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4369 1.7963 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6477 1.2567 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2465 1.6978 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2190 -0.6301 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3049 -2.2158 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3615 -1.2767 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8183 -0.2575 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 5 1 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 5 14 1 0 + 5 15 1 0 + 6 16 1 0 +M END diff --git a/structures_3d/XCIXKGXIYUWCLL-UHFFFAOYSA-N.xyz b/structures_3d/XCIXKGXIYUWCLL-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b8eaee897d18225341e3e8d7cc8328aa59f35d47 --- /dev/null +++ b/structures_3d/XCIXKGXIYUWCLL-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C -1.416055 -0.335952 -0.243082 +C -0.854508 1.084328 -0.346078 +C 0.586556 1.004202 0.142509 +C 0.975114 -0.447510 -0.087595 +C -0.286410 -1.195973 0.309855 +O 2.069233 -0.833106 0.719381 +H -1.714135 -0.689497 -1.236885 +H -2.301039 -0.378650 0.399712 +H -0.887032 1.421304 -1.388578 +H -1.436851 1.796348 0.247364 +H 0.647713 1.256724 1.208470 +H 1.246527 1.697803 -0.387901 +H 1.218985 -0.630066 -1.140669 +H -0.304929 -2.215820 -0.087133 +H -0.361497 -1.276655 1.401531 +H 2.818329 -0.257479 0.489098 diff --git a/structures_3d/XCOHAFVJQZPUKF-UHFFFAOYSA-M.pdb b/structures_3d/XCOHAFVJQZPUKF-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f61bb480bd97347fa51d11993c6c0519bcb858bf --- /dev/null +++ b/structures_3d/XCOHAFVJQZPUKF-UHFFFAOYSA-M.pdb @@ -0,0 +1,52 @@ +HETATM 1 C1 UNL 1 4.851 -0.479 -2.186 1.00 0.00 C +HETATM 2 C2 UNL 1 3.660 0.301 -1.652 1.00 0.00 C +HETATM 3 C3 UNL 1 3.152 -0.286 -0.335 1.00 0.00 C +HETATM 4 C4 UNL 1 1.954 0.502 0.199 1.00 0.00 C +HETATM 5 C5 UNL 1 1.443 -0.090 1.514 1.00 0.00 C +HETATM 6 C6 UNL 1 0.317 0.726 2.156 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.945 0.916 1.302 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.600 -0.412 0.916 1.00 0.00 C +HETATM 9 N1 UNL 1 -2.918 -0.248 0.134 1.00 0.00 N1+ +HETATM 10 C9 UNL 1 -3.979 0.465 0.964 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.702 0.501 -1.176 1.00 0.00 C +HETATM 12 C11 UNL 1 -3.437 -1.652 -0.198 1.00 0.00 C +HETATM 13 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 14 H1 UNL 1 5.683 -0.459 -1.476 1.00 0.00 H +HETATM 15 H2 UNL 1 5.197 -0.043 -3.128 1.00 0.00 H +HETATM 16 H3 UNL 1 4.583 -1.524 -2.374 1.00 0.00 H +HETATM 17 H4 UNL 1 2.858 0.288 -2.399 1.00 0.00 H +HETATM 18 H5 UNL 1 3.951 1.347 -1.506 1.00 0.00 H +HETATM 19 H6 UNL 1 3.959 -0.275 0.407 1.00 0.00 H +HETATM 20 H7 UNL 1 2.865 -1.333 -0.486 1.00 0.00 H +HETATM 21 H8 UNL 1 2.242 1.549 0.355 1.00 0.00 H +HETATM 22 H9 UNL 1 1.156 0.491 -0.552 1.00 0.00 H +HETATM 23 H10 UNL 1 1.114 -1.123 1.353 1.00 0.00 H +HETATM 24 H11 UNL 1 2.273 -0.142 2.230 1.00 0.00 H +HETATM 25 H12 UNL 1 0.036 0.245 3.101 1.00 0.00 H +HETATM 26 H13 UNL 1 0.706 1.717 2.420 1.00 0.00 H +HETATM 27 H14 UNL 1 -0.691 1.499 0.412 1.00 0.00 H +HETATM 28 H15 UNL 1 -1.641 1.525 1.888 1.00 0.00 H +HETATM 29 H16 UNL 1 -1.834 -1.000 1.812 1.00 0.00 H +HETATM 30 H17 UNL 1 -0.935 -1.002 0.276 1.00 0.00 H +HETATM 31 H18 UNL 1 -4.071 -0.049 1.925 1.00 0.00 H +HETATM 32 H19 UNL 1 -3.681 1.507 1.105 1.00 0.00 H +HETATM 33 H20 UNL 1 -4.927 0.427 0.418 1.00 0.00 H +HETATM 34 H21 UNL 1 -1.895 0.009 -1.727 1.00 0.00 H +HETATM 35 H22 UNL 1 -2.444 1.539 -0.953 1.00 0.00 H +HETATM 36 H23 UNL 1 -3.633 0.469 -1.750 1.00 0.00 H +HETATM 37 H24 UNL 1 -4.375 -1.554 -0.753 1.00 0.00 H +HETATM 38 H25 UNL 1 -3.603 -2.189 0.740 1.00 0.00 H +HETATM 39 H26 UNL 1 -2.686 -2.163 -0.807 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 17 18 +CONECT 3 4 19 20 +CONECT 4 5 21 22 +CONECT 5 6 23 24 +CONECT 6 7 25 26 +CONECT 7 8 27 28 +CONECT 8 9 29 30 +CONECT 9 10 11 12 +CONECT 10 31 32 33 +CONECT 11 34 35 36 +CONECT 12 37 38 39 +END diff --git a/structures_3d/XCOHAFVJQZPUKF-UHFFFAOYSA-M.sdf b/structures_3d/XCOHAFVJQZPUKF-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6797278f02ff5ac2f49fbe0be4cf362a85e27c13 --- /dev/null +++ b/structures_3d/XCOHAFVJQZPUKF-UHFFFAOYSA-M.sdf @@ -0,0 +1,82 @@ + + RDKit 3D + + 39 37 0 0 0 0 0 0 0 0999 V2000 + 4.8505 -0.4791 -2.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6598 0.3006 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1519 -0.2856 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9535 0.5021 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4428 -0.0904 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3166 0.7261 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9446 0.9155 1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5996 -0.4119 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9180 -0.2482 0.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9794 0.4651 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7019 0.5010 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4371 -1.6517 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6831 -0.4594 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1973 -0.0430 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5831 -1.5240 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8576 0.2884 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9514 1.3472 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9595 -0.2751 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8647 -1.3335 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2416 1.5487 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1561 0.4914 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1137 -1.1234 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2727 -0.1419 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0356 0.2447 3.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7057 1.7174 2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6908 1.4992 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6407 1.5253 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8341 -0.9996 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9351 -1.0023 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0708 -0.0485 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6814 1.5067 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9272 0.4269 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8954 0.0092 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4443 1.5394 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6332 0.4687 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3749 -1.5542 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6035 -2.1891 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6855 -2.1629 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 9 12 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 2 17 1 0 + 2 18 1 0 + 3 19 1 0 + 3 20 1 0 + 4 21 1 0 + 4 22 1 0 + 5 23 1 0 + 5 24 1 0 + 6 25 1 0 + 6 26 1 0 + 7 27 1 0 + 7 28 1 0 + 8 29 1 0 + 8 30 1 0 + 10 31 1 0 + 10 32 1 0 + 10 33 1 0 + 11 34 1 0 + 11 35 1 0 + 11 36 1 0 + 12 37 1 0 + 12 38 1 0 + 12 39 1 0 +M CHG 2 9 1 13 -1 +M END diff --git a/structures_3d/XCOHAFVJQZPUKF-UHFFFAOYSA-M.xyz b/structures_3d/XCOHAFVJQZPUKF-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d655c87878890befc4482a68021422bfed84cd5e --- /dev/null +++ b/structures_3d/XCOHAFVJQZPUKF-UHFFFAOYSA-M.xyz @@ -0,0 +1,41 @@ +39 + +C 4.850526 -0.479133 -2.186390 +C 3.659750 0.300604 -1.652069 +C 3.151879 -0.285603 -0.334963 +C 1.953521 0.502126 0.199184 +C 1.442842 -0.090392 1.514067 +C 0.316569 0.726146 2.155793 +C -0.944603 0.915548 1.302362 +C -1.599558 -0.411887 0.916159 +N -2.917981 -0.248159 0.133989 +C -3.979388 0.465117 0.963517 +C -2.701934 0.501002 -1.175776 +C -3.437068 -1.651743 -0.198249 +Br 0.000000 0.000000 0.000000 +H 5.683148 -0.459378 -1.475979 +H 5.197345 -0.042987 -3.128411 +H 4.583109 -1.523967 -2.373866 +H 2.857607 0.288415 -2.399159 +H 3.951399 1.347175 -1.506053 +H 3.959500 -0.275079 0.407104 +H 2.864745 -1.333463 -0.485517 +H 2.241631 1.548735 0.354682 +H 1.156117 0.491380 -0.552380 +H 1.113730 -1.123448 1.353481 +H 2.272740 -0.141877 2.230253 +H 0.035554 0.244703 3.100900 +H 0.705681 1.717438 2.420371 +H -0.690758 1.499164 0.412203 +H -1.640654 1.525303 1.887935 +H -1.834110 -0.999567 1.811704 +H -0.935088 -1.002261 0.275699 +H -4.070805 -0.048525 1.924755 +H -3.681422 1.506742 1.105016 +H -4.927249 0.426854 0.417808 +H -1.895404 0.009174 -1.727080 +H -2.444342 1.539434 -0.953305 +H -3.633165 0.468682 -1.749670 +H -4.374878 -1.554248 -0.753436 +H -3.603475 -2.189109 0.740122 +H -2.685513 -2.162912 -0.807267 diff --git a/structures_3d/XDFCIPNJCBUZJN-UHFFFAOYSA-N.pdb b/structures_3d/XDFCIPNJCBUZJN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..934394bf877f8f4fa81ca3f1b846d7846ba6384e --- /dev/null +++ b/structures_3d/XDFCIPNJCBUZJN-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 BA1 UNL 1 0.000 0.000 0.000 1.00 0.00 BA2+ +END diff --git a/structures_3d/XDFCIPNJCBUZJN-UHFFFAOYSA-N.sdf b/structures_3d/XDFCIPNJCBUZJN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..993d8b4c0b6a075728c26386cb092a8e835bae65 --- /dev/null +++ b/structures_3d/XDFCIPNJCBUZJN-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Ba 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 2 +M END diff --git a/structures_3d/XDFCIPNJCBUZJN-UHFFFAOYSA-N.xyz b/structures_3d/XDFCIPNJCBUZJN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..88acf33bf8f97017464763711d680adcfa5d3ff1 --- /dev/null +++ b/structures_3d/XDFCIPNJCBUZJN-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Ba 0.000000 0.000000 0.000000 diff --git a/structures_3d/XDXDZDZNSLXDNA-TZNDIEGXSA-N.pdb b/structures_3d/XDXDZDZNSLXDNA-TZNDIEGXSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1a9e61b4c3b267e39a651c4d06406c854745f5c2 --- /dev/null +++ b/structures_3d/XDXDZDZNSLXDNA-TZNDIEGXSA-N.pdb @@ -0,0 +1,96 @@ +HETATM 1 C1 UNL 1 -5.258 -0.813 -1.361 1.00 0.00 C +HETATM 2 C2 UNL 1 -4.355 0.356 -0.985 1.00 0.00 C +HETATM 3 C3 UNL 1 -5.145 1.635 -0.635 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.273 2.658 0.146 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.796 2.312 0.011 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.496 0.861 0.413 1.00 0.00 C +HETATM 7 O1 UNL 1 -3.577 -0.038 0.150 1.00 0.00 O +HETATM 8 O2 UNL 1 -1.320 0.475 -0.294 1.00 0.00 O +HETATM 9 C7 UNL 1 -0.780 -0.774 0.131 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.216 -1.925 -0.783 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.624 -1.825 -2.187 1.00 0.00 C +HETATM 12 C10 UNL 1 0.909 -1.731 -2.156 1.00 0.00 C +HETATM 13 C11 UNL 1 1.511 -1.025 -0.955 1.00 0.00 C +HETATM 14 C12 UNL 1 0.727 -0.606 0.138 1.00 0.00 C +HETATM 15 C13 UNL 1 1.355 0.029 1.228 1.00 0.00 C +HETATM 16 C14 UNL 1 2.743 0.250 1.243 1.00 0.00 C +HETATM 17 C15 UNL 1 3.519 -0.174 0.166 1.00 0.00 C +HETATM 18 C16 UNL 1 2.902 -0.816 -0.920 1.00 0.00 C +HETATM 19 O3 UNL 1 3.624 -1.277 -1.995 1.00 0.00 O +HETATM 20 C17 UNL 1 4.980 0.045 0.176 1.00 0.00 C +HETATM 21 O4 UNL 1 5.659 -0.345 -0.770 1.00 0.00 O +HETATM 22 C18 UNL 1 5.613 0.727 1.318 1.00 0.00 C +HETATM 23 C19 UNL 1 6.997 0.945 1.320 1.00 0.00 C +HETATM 24 C20 UNL 1 7.599 1.589 2.402 1.00 0.00 C +HETATM 25 C21 UNL 1 6.823 2.016 3.480 1.00 0.00 C +HETATM 26 C22 UNL 1 5.444 1.799 3.478 1.00 0.00 C +HETATM 27 C23 UNL 1 4.839 1.153 2.393 1.00 0.00 C +HETATM 28 C24 UNL 1 3.384 0.924 2.393 1.00 0.00 C +HETATM 29 O5 UNL 1 2.697 1.288 3.344 1.00 0.00 O +HETATM 30 O6 UNL 1 0.555 0.414 2.276 1.00 0.00 O +HETATM 31 C25 UNL 1 -1.021 -3.026 -3.071 1.00 0.00 C +HETATM 32 O7 UNL 1 -1.305 -2.857 -4.263 1.00 0.00 O +HETATM 33 C26 UNL 1 -1.031 -4.409 -2.471 1.00 0.00 C +HETATM 34 O8 UNL 1 -1.160 -0.667 -2.852 1.00 0.00 O +HETATM 35 N1 UNL 1 -4.658 2.753 1.570 1.00 0.00 N +HETATM 36 O9 UNL 1 -6.301 1.324 0.162 1.00 0.00 O +HETATM 37 H1 UNL 1 -5.852 -1.155 -0.507 1.00 0.00 H +HETATM 38 H2 UNL 1 -5.929 -0.548 -2.182 1.00 0.00 H +HETATM 39 H3 UNL 1 -4.652 -1.670 -1.675 1.00 0.00 H +HETATM 40 H4 UNL 1 -3.681 0.549 -1.829 1.00 0.00 H +HETATM 41 H5 UNL 1 -5.522 2.089 -1.559 1.00 0.00 H +HETATM 42 H6 UNL 1 -4.441 3.650 -0.291 1.00 0.00 H +HETATM 43 H7 UNL 1 -2.163 2.995 0.591 1.00 0.00 H +HETATM 44 H8 UNL 1 -2.494 2.477 -1.033 1.00 0.00 H +HETATM 45 H9 UNL 1 -2.299 0.829 1.491 1.00 0.00 H +HETATM 46 H10 UNL 1 -1.114 -1.022 1.147 1.00 0.00 H +HETATM 47 H11 UNL 1 -0.905 -2.866 -0.311 1.00 0.00 H +HETATM 48 H12 UNL 1 -2.308 -1.951 -0.855 1.00 0.00 H +HETATM 49 H13 UNL 1 1.341 -2.740 -2.171 1.00 0.00 H +HETATM 50 H14 UNL 1 1.249 -1.215 -3.064 1.00 0.00 H +HETATM 51 H15 UNL 1 4.572 -1.049 -1.861 1.00 0.00 H +HETATM 52 H16 UNL 1 7.610 0.614 0.483 1.00 0.00 H +HETATM 53 H17 UNL 1 8.674 1.757 2.405 1.00 0.00 H +HETATM 54 H18 UNL 1 7.293 2.519 4.323 1.00 0.00 H +HETATM 55 H19 UNL 1 4.847 2.136 4.324 1.00 0.00 H +HETATM 56 H20 UNL 1 1.112 0.858 2.956 1.00 0.00 H +HETATM 57 H21 UNL 1 -0.100 -4.598 -1.933 1.00 0.00 H +HETATM 58 H22 UNL 1 -1.887 -4.514 -1.801 1.00 0.00 H +HETATM 59 H23 UNL 1 -1.120 -5.151 -3.270 1.00 0.00 H +HETATM 60 H24 UNL 1 -1.099 -0.845 -3.813 1.00 0.00 H +HETATM 61 H25 UNL 1 -4.135 3.510 2.009 1.00 0.00 H +HETATM 62 H26 UNL 1 -5.641 3.041 1.604 1.00 0.00 H +HETATM 63 H27 UNL 1 -5.921 1.053 1.023 1.00 0.00 H +CONECT 1 2 37 38 39 +CONECT 2 3 7 40 +CONECT 3 4 36 41 +CONECT 4 5 35 42 +CONECT 5 6 43 44 +CONECT 6 7 8 45 +CONECT 8 9 +CONECT 9 10 14 46 +CONECT 10 11 47 48 +CONECT 11 12 31 34 +CONECT 12 13 49 50 +CONECT 13 14 14 18 +CONECT 14 15 +CONECT 15 16 16 30 +CONECT 16 17 28 +CONECT 17 18 18 20 +CONECT 18 19 +CONECT 19 51 +CONECT 20 21 21 22 +CONECT 22 23 23 27 +CONECT 23 24 52 +CONECT 24 25 25 53 +CONECT 25 26 54 +CONECT 26 27 27 55 +CONECT 27 28 +CONECT 28 29 29 +CONECT 30 56 +CONECT 31 32 32 33 +CONECT 33 57 58 59 +CONECT 34 60 +CONECT 35 61 62 +CONECT 36 63 +END diff --git a/structures_3d/XDXDZDZNSLXDNA-TZNDIEGXSA-N.sdf b/structures_3d/XDXDZDZNSLXDNA-TZNDIEGXSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6e0373b22bf5d75a8e4c874aab6f69197472fed3 --- /dev/null +++ b/structures_3d/XDXDZDZNSLXDNA-TZNDIEGXSA-N.sdf @@ -0,0 +1,135 @@ + + RDKit 3D + + 63 67 0 0 0 0 0 0 0 0999 V2000 + -5.2578 -0.8134 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3547 0.3556 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1453 1.6351 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2732 2.6576 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7959 2.3119 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4960 0.8609 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5770 -0.0379 0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3198 0.4751 -0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7802 -0.7737 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2163 -1.9248 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6236 -1.8248 -2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9092 -1.7308 -2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5111 -1.0252 -0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7271 -0.6055 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3554 0.0286 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7430 0.2499 1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5187 -0.1744 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9019 -0.8156 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6235 -1.2766 -1.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9805 0.0451 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6595 -0.3446 -0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6134 0.7272 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9968 0.9448 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5989 1.5892 2.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8233 2.0162 3.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4443 1.7994 3.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8394 1.1533 2.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3836 0.9240 2.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6972 1.2884 3.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5546 0.4138 2.2764 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0214 -3.0264 -3.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3045 -2.8567 -4.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0311 -4.4092 -2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1596 -0.6669 -2.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6578 2.7530 1.5702 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3007 1.3239 0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8518 -1.1551 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9294 -0.5477 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6517 -1.6703 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6807 0.5488 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5223 2.0886 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4411 3.6495 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1628 2.9952 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4938 2.4766 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2990 0.8287 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1138 -1.0220 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9052 -2.8659 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3079 -1.9511 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3411 -2.7396 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2487 -1.2152 -3.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5717 -1.0493 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6098 0.6145 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6738 1.7575 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2926 2.5186 4.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8469 2.1360 4.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1119 0.8582 2.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1000 -4.5975 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8871 -4.5140 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1197 -5.1507 -3.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0993 -0.8451 -3.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1347 3.5103 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6408 3.0414 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9214 1.0530 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 17 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 15 30 1 0 + 11 31 1 0 + 31 32 2 0 + 31 33 1 0 + 11 34 1 0 + 4 35 1 0 + 3 36 1 0 + 7 2 1 0 + 14 9 1 0 + 18 13 1 0 + 28 16 1 0 + 27 22 1 0 + 1 37 1 0 + 1 38 1 0 + 1 39 1 0 + 2 40 1 0 + 3 41 1 0 + 4 42 1 0 + 5 43 1 0 + 5 44 1 0 + 6 45 1 0 + 9 46 1 0 + 10 47 1 0 + 10 48 1 0 + 12 49 1 0 + 12 50 1 0 + 19 51 1 0 + 23 52 1 0 + 24 53 1 0 + 25 54 1 0 + 26 55 1 0 + 30 56 1 0 + 33 57 1 0 + 33 58 1 0 + 33 59 1 0 + 34 60 1 0 + 35 61 1 0 + 35 62 1 0 + 36 63 1 0 +M END diff --git a/structures_3d/XDXDZDZNSLXDNA-TZNDIEGXSA-N.xyz b/structures_3d/XDXDZDZNSLXDNA-TZNDIEGXSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b4f6a0f21f215d4a12bde0e9a3972dca6a487ba4 --- /dev/null +++ b/structures_3d/XDXDZDZNSLXDNA-TZNDIEGXSA-N.xyz @@ -0,0 +1,65 @@ +63 + +C -5.257846 -0.813408 -1.360970 +C -4.354730 0.355568 -0.984858 +C -5.145336 1.635108 -0.635392 +C -4.273158 2.657603 0.145849 +C -2.795941 2.311854 0.011376 +C -2.496027 0.860908 0.412561 +O -3.576978 -0.037917 0.149996 +O -1.319816 0.475143 -0.293921 +C -0.780244 -0.773655 0.130628 +C -1.216315 -1.924817 -0.782621 +C -0.623586 -1.824752 -2.186973 +C 0.909203 -1.730798 -2.155640 +C 1.511125 -1.025161 -0.954806 +C 0.727138 -0.605544 0.138252 +C 1.355364 0.028597 1.227717 +C 2.743005 0.249937 1.242880 +C 3.518669 -0.174406 0.166379 +C 2.901932 -0.815569 -0.919879 +O 3.623529 -1.276641 -1.994594 +C 4.980499 0.045126 0.176005 +O 5.659450 -0.344589 -0.769884 +C 5.613418 0.727216 1.317504 +C 6.996813 0.944774 1.320383 +C 7.598862 1.589162 2.402062 +C 6.823269 2.016209 3.479556 +C 5.444305 1.799420 3.477862 +C 4.839366 1.153308 2.392581 +C 3.383566 0.924011 2.392673 +O 2.697184 1.288368 3.343737 +O 0.554605 0.413820 2.276393 +C -1.021354 -3.026408 -3.070753 +O -1.304541 -2.856704 -4.262538 +C -1.031141 -4.409154 -2.470772 +O -1.159624 -0.666947 -2.852380 +N -4.657821 2.752999 1.570215 +O -6.300717 1.323900 0.161943 +H -5.851760 -1.155136 -0.507098 +H -5.929442 -0.547655 -2.182318 +H -4.651664 -1.670292 -1.674514 +H -3.680716 0.548788 -1.829323 +H -5.522349 2.088551 -1.558623 +H -4.441144 3.649522 -0.291229 +H -2.162753 2.995241 0.591239 +H -2.493825 2.476598 -1.032529 +H -2.299017 0.828717 1.490944 +H -1.113837 -1.021991 1.147089 +H -0.905199 -2.865905 -0.311299 +H -2.307923 -1.951090 -0.855090 +H 1.341067 -2.739579 -2.170921 +H 1.248679 -1.215226 -3.063907 +H 4.571720 -1.049280 -1.860789 +H 7.609834 0.614476 0.483497 +H 8.673834 1.757494 2.404508 +H 7.292646 2.518603 4.322725 +H 4.846906 2.136003 4.323691 +H 1.111928 0.858220 2.955778 +H -0.099995 -4.597507 -1.932555 +H -1.887149 -4.513956 -1.800611 +H -1.119716 -5.150692 -3.269734 +H -1.099335 -0.845114 -3.812904 +H -4.134721 3.510296 2.009087 +H -5.640796 3.041385 1.604105 +H -5.921398 1.052967 1.022665 diff --git a/structures_3d/XEFQLINVKFYRCS-UHFFFAOYSA-N.pdb b/structures_3d/XEFQLINVKFYRCS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..16ba191902ba68ebba0fbed8764e648bb8931027 --- /dev/null +++ b/structures_3d/XEFQLINVKFYRCS-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 3.203 -0.857 1.131 1.00 0.00 C +HETATM 2 C2 UNL 1 1.972 -1.428 0.807 1.00 0.00 C +HETATM 3 C3 UNL 1 1.116 -0.780 -0.087 1.00 0.00 C +HETATM 4 C4 UNL 1 1.513 0.419 -0.691 1.00 0.00 C +HETATM 5 C5 UNL 1 2.742 0.994 -0.369 1.00 0.00 C +HETATM 6 C6 UNL 1 3.579 0.352 0.545 1.00 0.00 C +HETATM 7 CL1 UNL 1 5.097 1.057 0.947 1.00 0.00 CL +HETATM 8 O1 UNL 1 0.699 1.022 -1.609 1.00 0.00 O +HETATM 9 O2 UNL 1 -0.065 -1.425 -0.382 1.00 0.00 O +HETATM 10 C7 UNL 1 -1.232 -0.713 -0.204 1.00 0.00 C +HETATM 11 C8 UNL 1 -2.220 -0.788 -1.194 1.00 0.00 C +HETATM 12 C9 UNL 1 -3.429 -0.108 -1.036 1.00 0.00 C +HETATM 13 C10 UNL 1 -3.653 0.634 0.122 1.00 0.00 C +HETATM 14 C11 UNL 1 -2.686 0.697 1.125 1.00 0.00 C +HETATM 15 C12 UNL 1 -1.476 0.017 0.967 1.00 0.00 C +HETATM 16 CL2 UNL 1 -5.141 1.474 0.322 1.00 0.00 CL +HETATM 17 CL3 UNL 1 -1.982 -1.711 -2.635 1.00 0.00 CL +HETATM 18 H1 UNL 1 3.864 -1.359 1.832 1.00 0.00 H +HETATM 19 H2 UNL 1 1.678 -2.376 1.250 1.00 0.00 H +HETATM 20 H3 UNL 1 3.058 1.928 -0.823 1.00 0.00 H +HETATM 21 H4 UNL 1 1.157 1.784 -2.000 1.00 0.00 H +HETATM 22 H5 UNL 1 -4.191 -0.159 -1.809 1.00 0.00 H +HETATM 23 H6 UNL 1 -2.868 1.269 2.031 1.00 0.00 H +HETATM 24 H7 UNL 1 -0.735 0.058 1.760 1.00 0.00 H +CONECT 1 2 2 6 18 +CONECT 2 3 19 +CONECT 3 4 4 9 +CONECT 4 5 8 +CONECT 5 6 6 20 +CONECT 6 7 +CONECT 8 21 +CONECT 9 10 +CONECT 10 11 11 15 +CONECT 11 12 17 +CONECT 12 13 13 22 +CONECT 13 14 16 +CONECT 14 15 15 23 +CONECT 15 24 +END diff --git a/structures_3d/XEFQLINVKFYRCS-UHFFFAOYSA-N.sdf b/structures_3d/XEFQLINVKFYRCS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..65429aceac9361162fcc443fb8a7a6777099eaae --- /dev/null +++ b/structures_3d/XEFQLINVKFYRCS-UHFFFAOYSA-N.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + 3.2032 -0.8567 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9721 -1.4285 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1159 -0.7804 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5127 0.4193 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7418 0.9940 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5787 0.3523 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0969 1.0567 0.9472 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6990 1.0221 -1.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0646 -1.4246 -0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2321 -0.7131 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2201 -0.7882 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4291 -0.1082 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6526 0.6341 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6856 0.6968 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4762 0.0168 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1410 1.4742 0.3222 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9819 -1.7112 -2.6347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8637 -1.3593 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6776 -2.3760 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0578 1.9280 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1570 1.7840 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1907 -0.1593 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8678 1.2687 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7347 0.0585 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 4 8 1 0 + 3 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 13 16 1 0 + 11 17 1 0 + 6 1 1 0 + 15 10 1 0 + 1 18 1 0 + 2 19 1 0 + 5 20 1 0 + 8 21 1 0 + 12 22 1 0 + 14 23 1 0 + 15 24 1 0 +M END diff --git a/structures_3d/XEFQLINVKFYRCS-UHFFFAOYSA-N.xyz b/structures_3d/XEFQLINVKFYRCS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5a9ba7698333ab3440f094e8f4eba5740e2038a3 --- /dev/null +++ b/structures_3d/XEFQLINVKFYRCS-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C 3.203193 -0.856686 1.130562 +C 1.972071 -1.428476 0.806607 +C 1.115858 -0.780420 -0.087402 +C 1.512716 0.419310 -0.691231 +C 2.741766 0.993958 -0.369267 +C 3.578722 0.352347 0.544907 +Cl 5.096899 1.056746 0.947154 +O 0.698991 1.022115 -1.609169 +O -0.064561 -1.424647 -0.381638 +C -1.232129 -0.713100 -0.203766 +C -2.220088 -0.788189 -1.194217 +C -3.429120 -0.108216 -1.035740 +C -3.652563 0.634054 0.121877 +C -2.685574 0.696831 1.124725 +C -1.476242 0.016791 0.966792 +Cl -5.140977 1.474183 0.322217 +Cl -1.981936 -1.711202 -2.634729 +H 3.863750 -1.359259 1.832318 +H 1.677599 -2.376030 1.250382 +H 3.057832 1.928017 -0.822659 +H 1.156989 1.784004 -1.999885 +H -4.190708 -0.159288 -1.808647 +H -2.867798 1.268693 2.031113 +H -0.734688 0.058462 1.759696 diff --git a/structures_3d/XEKOWRVHYACXOJ-UHFFFAOYSA-N.pdb b/structures_3d/XEKOWRVHYACXOJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7678a7d8718cca945f9fc270b0b7225ade1eed76 --- /dev/null +++ b/structures_3d/XEKOWRVHYACXOJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,20 @@ +HETATM 1 C1 UNL 1 -1.959 0.646 0.077 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.213 -0.674 0.135 1.00 0.00 C +HETATM 3 O1 UNL 1 0.071 -0.545 -0.493 1.00 0.00 O +HETATM 4 C3 UNL 1 1.078 -0.101 0.307 1.00 0.00 C +HETATM 5 O2 UNL 1 0.975 0.197 1.488 1.00 0.00 O +HETATM 6 C4 UNL 1 2.353 -0.020 -0.476 1.00 0.00 C +HETATM 7 H1 UNL 1 -2.046 0.993 -0.958 1.00 0.00 H +HETATM 8 H2 UNL 1 -1.424 1.424 0.630 1.00 0.00 H +HETATM 9 H3 UNL 1 -2.962 0.543 0.501 1.00 0.00 H +HETATM 10 H4 UNL 1 -1.119 -1.037 1.165 1.00 0.00 H +HETATM 11 H5 UNL 1 -1.768 -1.435 -0.425 1.00 0.00 H +HETATM 12 H6 UNL 1 2.618 -1.010 -0.856 1.00 0.00 H +HETATM 13 H7 UNL 1 3.158 0.329 0.176 1.00 0.00 H +HETATM 14 H8 UNL 1 2.238 0.690 -1.299 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 10 11 +CONECT 3 4 +CONECT 4 5 5 6 +CONECT 6 12 13 14 +END diff --git a/structures_3d/XEKOWRVHYACXOJ-UHFFFAOYSA-N.sdf b/structures_3d/XEKOWRVHYACXOJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..baf91cd9a4d0f17589f80c244c90986ce5214eb5 --- /dev/null +++ b/structures_3d/XEKOWRVHYACXOJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,32 @@ + + RDKit 3D + + 14 13 0 0 0 0 0 0 0 0999 V2000 + -1.9592 0.6459 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2132 -0.6739 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0708 -0.5450 -0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0783 -0.1006 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9749 0.1965 1.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3530 -0.0205 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0464 0.9933 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4241 1.4243 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9622 0.5434 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1188 -1.0369 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7677 -1.4347 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6181 -1.0105 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1581 0.3289 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2385 0.6898 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 6 12 1 0 + 6 13 1 0 + 6 14 1 0 +M END diff --git a/structures_3d/XEKOWRVHYACXOJ-UHFFFAOYSA-N.xyz b/structures_3d/XEKOWRVHYACXOJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bb13a651596f7216271602e87807f9ab34e4bbce --- /dev/null +++ b/structures_3d/XEKOWRVHYACXOJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C -1.959169 0.645933 0.076874 +C -1.213222 -0.673908 0.134604 +O 0.070762 -0.545003 -0.493459 +C 1.078313 -0.100622 0.306628 +O 0.974877 0.196546 1.487999 +C 2.353016 -0.020453 -0.476453 +H -2.046390 0.993283 -0.957860 +H -1.424102 1.424301 0.629981 +H -2.962182 0.543369 0.500553 +H -1.118835 -1.036934 1.164502 +H -1.767716 -1.434659 -0.424590 +H 2.618101 -1.010471 -0.855924 +H 3.158076 0.328853 0.176419 +H 2.238470 0.689763 -1.299142 diff --git a/structures_3d/XEZNGIUYQVAUSS-UHFFFAOYSA-N.pdb b/structures_3d/XEZNGIUYQVAUSS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b8ceb469fe5f3ede8d9b863c06cdb85bf813f58f --- /dev/null +++ b/structures_3d/XEZNGIUYQVAUSS-UHFFFAOYSA-N.pdb @@ -0,0 +1,60 @@ +HETATM 1 C1 UNL 1 -3.587 -0.752 0.298 1.00 0.00 C +HETATM 2 C2 UNL 1 -3.963 0.374 -0.675 1.00 0.00 C +HETATM 3 O1 UNL 1 -2.892 1.261 -0.997 1.00 0.00 O +HETATM 4 C3 UNL 1 -2.372 2.005 0.098 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.944 2.428 -0.236 1.00 0.00 C +HETATM 6 O2 UNL 1 -0.410 3.189 0.850 1.00 0.00 O +HETATM 7 C5 UNL 1 0.929 3.634 0.605 1.00 0.00 C +HETATM 8 C6 UNL 1 1.970 2.551 0.904 1.00 0.00 C +HETATM 9 O3 UNL 1 2.128 1.686 -0.226 1.00 0.00 O +HETATM 10 C7 UNL 1 3.141 0.700 -0.002 1.00 0.00 C +HETATM 11 C8 UNL 1 3.255 -0.226 -1.217 1.00 0.00 C +HETATM 12 O4 UNL 1 2.207 -1.197 -1.302 1.00 0.00 O +HETATM 13 C9 UNL 1 2.365 -2.296 -0.405 1.00 0.00 C +HETATM 14 C10 UNL 1 1.343 -3.399 -0.716 1.00 0.00 C +HETATM 15 O5 UNL 1 -0.031 -3.027 -0.592 1.00 0.00 O +HETATM 16 C11 UNL 1 -0.404 -2.561 0.704 1.00 0.00 C +HETATM 17 C12 UNL 1 -1.921 -2.380 0.783 1.00 0.00 C +HETATM 18 O6 UNL 1 -2.308 -1.279 -0.039 1.00 0.00 O +HETATM 19 H1 UNL 1 -4.346 -1.543 0.257 1.00 0.00 H +HETATM 20 H2 UNL 1 -3.553 -0.367 1.322 1.00 0.00 H +HETATM 21 H3 UNL 1 -4.818 0.945 -0.298 1.00 0.00 H +HETATM 22 H4 UNL 1 -4.267 -0.078 -1.625 1.00 0.00 H +HETATM 23 H5 UNL 1 -3.004 2.883 0.268 1.00 0.00 H +HETATM 24 H6 UNL 1 -2.359 1.430 1.028 1.00 0.00 H +HETATM 25 H7 UNL 1 -0.938 3.026 -1.154 1.00 0.00 H +HETATM 26 H8 UNL 1 -0.342 1.531 -0.412 1.00 0.00 H +HETATM 27 H9 UNL 1 1.093 4.467 1.296 1.00 0.00 H +HETATM 28 H10 UNL 1 1.022 4.020 -0.417 1.00 0.00 H +HETATM 29 H11 UNL 1 2.934 3.032 1.106 1.00 0.00 H +HETATM 30 H12 UNL 1 1.665 1.958 1.773 1.00 0.00 H +HETATM 31 H13 UNL 1 4.097 1.219 0.137 1.00 0.00 H +HETATM 32 H14 UNL 1 2.903 0.140 0.907 1.00 0.00 H +HETATM 33 H15 UNL 1 4.223 -0.741 -1.215 1.00 0.00 H +HETATM 34 H16 UNL 1 3.199 0.371 -2.134 1.00 0.00 H +HETATM 35 H17 UNL 1 3.371 -2.717 -0.519 1.00 0.00 H +HETATM 36 H18 UNL 1 2.254 -1.948 0.625 1.00 0.00 H +HETATM 37 H19 UNL 1 1.476 -3.722 -1.754 1.00 0.00 H +HETATM 38 H20 UNL 1 1.527 -4.269 -0.075 1.00 0.00 H +HETATM 39 H21 UNL 1 -0.084 -3.290 1.456 1.00 0.00 H +HETATM 40 H22 UNL 1 0.080 -1.597 0.893 1.00 0.00 H +HETATM 41 H23 UNL 1 -2.201 -2.186 1.824 1.00 0.00 H +HETATM 42 H24 UNL 1 -2.439 -3.276 0.425 1.00 0.00 H +CONECT 1 2 18 19 20 +CONECT 2 3 21 22 +CONECT 3 4 +CONECT 4 5 23 24 +CONECT 5 6 25 26 +CONECT 6 7 +CONECT 7 8 27 28 +CONECT 8 9 29 30 +CONECT 9 10 +CONECT 10 11 31 32 +CONECT 11 12 33 34 +CONECT 12 13 +CONECT 13 14 35 36 +CONECT 14 15 37 38 +CONECT 15 16 +CONECT 16 17 39 40 +CONECT 17 18 41 42 +END diff --git a/structures_3d/XEZNGIUYQVAUSS-UHFFFAOYSA-N.sdf b/structures_3d/XEZNGIUYQVAUSS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..208971b56f8345e36f128abf4bc15c877db1de20 --- /dev/null +++ b/structures_3d/XEZNGIUYQVAUSS-UHFFFAOYSA-N.sdf @@ -0,0 +1,89 @@ + + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + -3.5873 -0.7523 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9626 0.3742 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8915 1.2608 -0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3720 2.0049 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9437 2.4278 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4100 3.1888 0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9291 3.6342 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9702 2.5513 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1284 1.6864 -0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1414 0.7005 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2554 -0.2262 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2073 -1.1974 -1.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3653 -2.2962 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3429 -3.3989 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0313 -3.0275 -0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4035 -2.5608 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9213 -2.3800 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3077 -1.2791 -0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3456 -1.5426 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5530 -0.3668 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8180 0.9453 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2673 -0.0783 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0042 2.8834 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3587 1.4296 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9376 3.0262 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3416 1.5310 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0928 4.4675 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0215 4.0201 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9340 3.0316 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6648 1.9582 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0967 1.2192 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9034 0.1397 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2231 -0.7407 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1988 0.3708 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3709 -2.7171 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2535 -1.9481 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4760 -3.7220 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5269 -4.2687 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0843 -3.2900 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0795 -1.5968 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2012 -2.1857 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4394 -3.2761 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 1 1 0 + 1 19 1 0 + 1 20 1 0 + 2 21 1 0 + 2 22 1 0 + 4 23 1 0 + 4 24 1 0 + 5 25 1 0 + 5 26 1 0 + 7 27 1 0 + 7 28 1 0 + 8 29 1 0 + 8 30 1 0 + 10 31 1 0 + 10 32 1 0 + 11 33 1 0 + 11 34 1 0 + 13 35 1 0 + 13 36 1 0 + 14 37 1 0 + 14 38 1 0 + 16 39 1 0 + 16 40 1 0 + 17 41 1 0 + 17 42 1 0 +M END diff --git a/structures_3d/XEZNGIUYQVAUSS-UHFFFAOYSA-N.xyz b/structures_3d/XEZNGIUYQVAUSS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8113077bf5fc2f6274003fb9f3d08821a9f96c30 --- /dev/null +++ b/structures_3d/XEZNGIUYQVAUSS-UHFFFAOYSA-N.xyz @@ -0,0 +1,44 @@ +42 + +C -3.587308 -0.752324 0.297536 +C -3.962628 0.374166 -0.675381 +O -2.891510 1.260819 -0.997240 +C -2.371971 2.004924 0.097664 +C -0.943733 2.427844 -0.235605 +O -0.409991 3.188760 0.850003 +C 0.929111 3.634158 0.604813 +C 1.970192 2.551260 0.903551 +O 2.128444 1.686440 -0.225502 +C 3.141413 0.700483 -0.001637 +C 3.255398 -0.226210 -1.217459 +O 2.207258 -1.197427 -1.301919 +C 2.365252 -2.296175 -0.404777 +C 1.342860 -3.398877 -0.715504 +O -0.031314 -3.027493 -0.592147 +C -0.403510 -2.560825 0.703585 +C -1.921301 -2.380033 0.782521 +O -2.307733 -1.279089 -0.038796 +H -4.345630 -1.542626 0.257456 +H -3.553013 -0.366766 1.322230 +H -4.817987 0.945279 -0.297833 +H -4.267277 -0.078261 -1.625418 +H -3.004179 2.883384 0.268026 +H -2.358745 1.429556 1.028248 +H -0.937596 3.026206 -1.154291 +H -0.341625 1.530996 -0.412297 +H 1.092837 4.467485 1.296091 +H 1.021511 4.020118 -0.416799 +H 2.934003 3.031572 1.106156 +H 1.664801 1.958171 1.772667 +H 4.096709 1.219170 0.137088 +H 2.903430 0.139731 0.906816 +H 4.223056 -0.740695 -1.215169 +H 3.198775 0.370753 -2.133990 +H 3.370877 -2.717126 -0.519479 +H 2.253549 -1.948111 0.625244 +H 1.476007 -3.722023 -1.753622 +H 1.526891 -4.268728 -0.074729 +H -0.084252 -3.289976 1.456057 +H 0.079502 -1.596752 0.892677 +H -2.201195 -2.185704 1.824055 +H -2.439379 -3.276052 0.425161 diff --git a/structures_3d/XFNJVJPLKCPIBV-UHFFFAOYSA-N.pdb b/structures_3d/XFNJVJPLKCPIBV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1f2434e042f69e2dde819a59a12d811a1046e82e --- /dev/null +++ b/structures_3d/XFNJVJPLKCPIBV-UHFFFAOYSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 C1 UNL 1 -1.315 0.131 0.645 1.00 0.00 C +HETATM 2 C2 UNL 1 0.196 0.374 0.633 1.00 0.00 C +HETATM 3 C3 UNL 1 0.946 -0.556 -0.320 1.00 0.00 C +HETATM 4 N1 UNL 1 2.390 -0.340 -0.246 1.00 0.00 N +HETATM 5 N2 UNL 1 -1.952 0.503 -0.613 1.00 0.00 N +HETATM 6 H1 UNL 1 -1.531 -0.919 0.871 1.00 0.00 H +HETATM 7 H2 UNL 1 -1.760 0.733 1.445 1.00 0.00 H +HETATM 8 H3 UNL 1 0.400 1.421 0.374 1.00 0.00 H +HETATM 9 H4 UNL 1 0.572 0.225 1.654 1.00 0.00 H +HETATM 10 H5 UNL 1 0.626 -0.396 -1.354 1.00 0.00 H +HETATM 11 H6 UNL 1 0.735 -1.602 -0.071 1.00 0.00 H +HETATM 12 H7 UNL 1 2.705 -0.453 0.716 1.00 0.00 H +HETATM 13 H8 UNL 1 2.596 0.628 -0.494 1.00 0.00 H +HETATM 14 H9 UNL 1 -2.960 0.369 -0.534 1.00 0.00 H +HETATM 15 H10 UNL 1 -1.648 -0.120 -1.361 1.00 0.00 H +CONECT 1 2 5 6 7 +CONECT 2 3 8 9 +CONECT 3 4 10 11 +CONECT 4 12 13 +CONECT 5 14 15 +END diff --git a/structures_3d/XFNJVJPLKCPIBV-UHFFFAOYSA-N.sdf b/structures_3d/XFNJVJPLKCPIBV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..94ada52c9370da4106b0032baeda15cb4733f4e4 --- /dev/null +++ b/structures_3d/XFNJVJPLKCPIBV-UHFFFAOYSA-N.sdf @@ -0,0 +1,34 @@ + + RDKit 3D + + 15 14 0 0 0 0 0 0 0 0999 V2000 + -1.3153 0.1314 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1959 0.3740 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9464 -0.5563 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3897 -0.3397 -0.2462 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9518 0.5026 -0.6133 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5307 -0.9187 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7601 0.7333 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4000 1.4212 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5717 0.2252 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6257 -0.3957 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7349 -1.6018 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7050 -0.4530 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5964 0.6282 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9599 0.3695 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6478 -0.1200 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 1 6 1 0 + 1 7 1 0 + 2 8 1 0 + 2 9 1 0 + 3 10 1 0 + 3 11 1 0 + 4 12 1 0 + 4 13 1 0 + 5 14 1 0 + 5 15 1 0 +M END diff --git a/structures_3d/XFNJVJPLKCPIBV-UHFFFAOYSA-N.xyz b/structures_3d/XFNJVJPLKCPIBV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ec26448f65d83c50c1ecfddf1565ea977594d54b --- /dev/null +++ b/structures_3d/XFNJVJPLKCPIBV-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +C -1.315330 0.131377 0.644829 +C 0.195864 0.373980 0.632850 +C 0.946407 -0.556305 -0.320077 +N 2.389678 -0.339670 -0.246236 +N -1.951823 0.502589 -0.613253 +H -1.530675 -0.918747 0.871160 +H -1.760087 0.733272 1.444996 +H 0.399979 1.421186 0.374337 +H 0.571669 0.225166 1.653512 +H 0.625670 -0.395724 -1.354249 +H 0.734907 -1.601776 -0.071029 +H 2.704999 -0.453010 0.716387 +H 2.596397 0.628219 -0.493598 +H -2.959879 0.369491 -0.533647 +H -1.647778 -0.120048 -1.360671 diff --git a/structures_3d/XFXPMWWXUTWYJX-UHFFFAOYSA-N.pdb b/structures_3d/XFXPMWWXUTWYJX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..694d8d0f8b4eb86cb02dfb2ea5269e34623cf63c --- /dev/null +++ b/structures_3d/XFXPMWWXUTWYJX-UHFFFAOYSA-N.pdb @@ -0,0 +1,4 @@ +HETATM 1 C1 UNL 1 0.731 0.000 0.000 1.00 0.00 C1- +HETATM 2 N1 UNL 1 -0.731 0.000 0.000 1.00 0.00 N +CONECT 1 2 2 2 +END diff --git a/structures_3d/XFXPMWWXUTWYJX-UHFFFAOYSA-N.sdf b/structures_3d/XFXPMWWXUTWYJX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9f626cc5f333178bcffd555c2f6020df59adb981 --- /dev/null +++ b/structures_3d/XFXPMWWXUTWYJX-UHFFFAOYSA-N.sdf @@ -0,0 +1,9 @@ + + RDKit 3D + + 2 1 0 0 0 0 0 0 0 0999 V2000 + 0.7307 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7307 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/XFXPMWWXUTWYJX-UHFFFAOYSA-N.xyz b/structures_3d/XFXPMWWXUTWYJX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ae61cea13bfc217d6b48a6e2e5b83f723e662a91 --- /dev/null +++ b/structures_3d/XFXPMWWXUTWYJX-UHFFFAOYSA-N.xyz @@ -0,0 +1,4 @@ +2 + +C 0.730653 0.000000 0.000000 +N -0.730653 0.000000 0.000000 diff --git a/structures_3d/XGPOMXSYOKFBHS-UHFFFAOYSA-M.pdb b/structures_3d/XGPOMXSYOKFBHS-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d4623f9acabd5609e8ab39fdeb0f9ba48371f69 --- /dev/null +++ b/structures_3d/XGPOMXSYOKFBHS-UHFFFAOYSA-M.pdb @@ -0,0 +1,14 @@ +HETATM 1 F1 UNL 1 -1.481 0.254 1.160 1.00 0.00 F +HETATM 2 C1 UNL 1 -0.877 -0.087 -0.024 1.00 0.00 C +HETATM 3 S1 UNL 1 0.983 0.097 0.026 1.00 0.00 S +HETATM 4 O1 UNL 1 1.439 -0.801 1.096 1.00 0.00 O +HETATM 5 O2 UNL 1 1.230 1.516 0.321 1.00 0.00 O +HETATM 6 O3 UNL 1 1.454 -0.306 -1.306 1.00 0.00 O1- +HETATM 7 F2 UNL 1 -1.281 -1.370 -0.291 1.00 0.00 F +HETATM 8 F3 UNL 1 -1.467 0.697 -0.982 1.00 0.00 F +HETATM 9 NA1 UNL 1 0.000 0.000 0.000 1.00 0.00 NA1+ +CONECT 1 2 +CONECT 2 3 7 8 +CONECT 3 4 4 5 5 +CONECT 3 6 +END diff --git a/structures_3d/XGPOMXSYOKFBHS-UHFFFAOYSA-M.sdf b/structures_3d/XGPOMXSYOKFBHS-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5de0f935a792d581c83b6e4f82622c0660eade54 --- /dev/null +++ b/structures_3d/XGPOMXSYOKFBHS-UHFFFAOYSA-M.sdf @@ -0,0 +1,22 @@ + + RDKit 3D + + 9 7 0 0 0 0 0 0 0 0999 V2000 + -1.4811 0.2544 1.1598 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8769 -0.0869 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9831 0.0974 0.0264 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4389 -0.8013 1.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2301 1.5156 0.3207 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4543 -0.3056 -1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2811 -1.3703 -0.2911 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4674 0.6967 -0.9824 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 2 0 + 3 6 1 0 + 2 7 1 0 + 2 8 1 0 +M CHG 2 6 -1 9 1 +M END diff --git a/structures_3d/XGPOMXSYOKFBHS-UHFFFAOYSA-M.xyz b/structures_3d/XGPOMXSYOKFBHS-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..af84a233f4a8465a2d4c4fc10e531327ee644b2c --- /dev/null +++ b/structures_3d/XGPOMXSYOKFBHS-UHFFFAOYSA-M.xyz @@ -0,0 +1,11 @@ +9 + +F -1.481118 0.254447 1.159849 +C -0.876912 -0.086906 -0.023563 +S 0.983118 0.097432 0.026421 +O 1.438911 -0.801297 1.095693 +O 1.230128 1.515593 0.320725 +O 1.454332 -0.305644 -1.305611 +F -1.281096 -1.370303 -0.291098 +F -1.467365 0.696679 -0.982416 +Na 0.000000 0.000000 0.000000 diff --git a/structures_3d/XHGLPWMGRZQBAZ-UHFFFAOYSA-N.pdb b/structures_3d/XHGLPWMGRZQBAZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6b8d3191e92cca725a9cfbbd31946b0a537cbb9f --- /dev/null +++ b/structures_3d/XHGLPWMGRZQBAZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,153 @@ +HETATM 1 C1 UNL 1 -6.973 -4.028 -4.461 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.610 -3.388 -4.092 1.00 0.00 C +HETATM 3 C3 UNL 1 -4.689 -4.527 -3.612 1.00 0.00 C +HETATM 4 C4 UNL 1 -5.031 -2.777 -5.389 1.00 0.00 C +HETATM 5 C5 UNL 1 -5.706 -2.322 -2.985 1.00 0.00 C +HETATM 6 C6 UNL 1 -4.583 -1.547 -2.646 1.00 0.00 C +HETATM 7 C7 UNL 1 -4.639 -0.557 -1.652 1.00 0.00 C +HETATM 8 C8 UNL 1 -5.833 -0.323 -0.949 1.00 0.00 C +HETATM 9 C9 UNL 1 -6.948 -1.103 -1.258 1.00 0.00 C +HETATM 10 C10 UNL 1 -6.885 -2.083 -2.262 1.00 0.00 C +HETATM 11 N1 UNL 1 -5.881 0.730 -0.005 1.00 0.00 N +HETATM 12 C11 UNL 1 -6.801 0.891 1.019 1.00 0.00 C +HETATM 13 O1 UNL 1 -7.620 0.051 1.374 1.00 0.00 O +HETATM 14 N2 UNL 1 -6.645 2.150 1.577 1.00 0.00 N +HETATM 15 C12 UNL 1 -7.208 2.630 2.771 1.00 0.00 C +HETATM 16 C13 UNL 1 -7.173 4.015 2.984 1.00 0.00 C +HETATM 17 C14 UNL 1 -7.667 4.563 4.169 1.00 0.00 C +HETATM 18 C15 UNL 1 -8.193 3.722 5.148 1.00 0.00 C +HETATM 19 C16 UNL 1 -8.218 2.341 4.956 1.00 0.00 C +HETATM 20 C17 UNL 1 -7.738 1.797 3.761 1.00 0.00 C +HETATM 21 O2 UNL 1 -8.639 4.238 6.336 1.00 0.00 O +HETATM 22 C18 UNL 1 -9.969 4.756 6.180 1.00 0.00 C +HETATM 23 C19 UNL 1 -3.431 0.165 -1.374 1.00 0.00 C +HETATM 24 C20 UNL 1 -2.395 0.722 -1.135 1.00 0.00 C +HETATM 25 C21 UNL 1 -1.126 1.316 -0.852 1.00 0.00 C +HETATM 26 C22 UNL 1 0.032 0.539 -0.948 1.00 0.00 C +HETATM 27 C23 UNL 1 1.279 1.096 -0.656 1.00 0.00 C +HETATM 28 C24 UNL 1 1.373 2.438 -0.279 1.00 0.00 C +HETATM 29 C25 UNL 1 0.217 3.218 -0.194 1.00 0.00 C +HETATM 30 C26 UNL 1 -1.034 2.656 -0.475 1.00 0.00 C +HETATM 31 C27 UNL 1 2.450 0.276 -0.741 1.00 0.00 C +HETATM 32 C28 UNL 1 3.394 -0.463 -0.837 1.00 0.00 C +HETATM 33 C29 UNL 1 4.484 -1.389 -0.975 1.00 0.00 C +HETATM 34 C30 UNL 1 5.753 -1.152 -0.413 1.00 0.00 C +HETATM 35 C31 UNL 1 6.741 -2.118 -0.593 1.00 0.00 C +HETATM 36 C32 UNL 1 6.477 -3.291 -1.316 1.00 0.00 C +HETATM 37 C33 UNL 1 5.217 -3.550 -1.878 1.00 0.00 C +HETATM 38 C34 UNL 1 4.235 -2.563 -1.702 1.00 0.00 C +HETATM 39 C35 UNL 1 4.939 -4.827 -2.689 1.00 0.00 C +HETATM 40 C36 UNL 1 5.209 -4.526 -4.176 1.00 0.00 C +HETATM 41 C37 UNL 1 5.836 -6.010 -2.252 1.00 0.00 C +HETATM 42 C38 UNL 1 3.476 -5.308 -2.543 1.00 0.00 C +HETATM 43 N3 UNL 1 5.963 0.041 0.319 1.00 0.00 N +HETATM 44 C39 UNL 1 7.135 0.523 0.876 1.00 0.00 C +HETATM 45 O3 UNL 1 8.235 0.001 0.754 1.00 0.00 O +HETATM 46 N4 UNL 1 6.881 1.691 1.581 1.00 0.00 N +HETATM 47 C40 UNL 1 7.794 2.508 2.277 1.00 0.00 C +HETATM 48 C41 UNL 1 7.269 3.622 2.946 1.00 0.00 C +HETATM 49 C42 UNL 1 8.102 4.491 3.663 1.00 0.00 C +HETATM 50 C43 UNL 1 9.477 4.265 3.705 1.00 0.00 C +HETATM 51 C44 UNL 1 9.999 3.156 3.039 1.00 0.00 C +HETATM 52 C45 UNL 1 9.169 2.285 2.327 1.00 0.00 C +HETATM 53 O4 UNL 1 10.408 5.042 4.335 1.00 0.00 O +HETATM 54 C46 UNL 1 9.935 6.217 4.979 1.00 0.00 C +HETATM 55 H1 UNL 1 -6.863 -4.729 -5.299 1.00 0.00 H +HETATM 56 H2 UNL 1 -7.397 -4.590 -3.617 1.00 0.00 H +HETATM 57 H3 UNL 1 -7.704 -3.266 -4.768 1.00 0.00 H +HETATM 58 H4 UNL 1 -3.674 -4.176 -3.397 1.00 0.00 H +HETATM 59 H5 UNL 1 -4.616 -5.314 -4.376 1.00 0.00 H +HETATM 60 H6 UNL 1 -5.080 -4.989 -2.695 1.00 0.00 H +HETATM 61 H7 UNL 1 -5.015 -3.511 -6.202 1.00 0.00 H +HETATM 62 H8 UNL 1 -5.620 -1.921 -5.730 1.00 0.00 H +HETATM 63 H9 UNL 1 -3.998 -2.435 -5.258 1.00 0.00 H +HETATM 64 H10 UNL 1 -3.638 -1.715 -3.158 1.00 0.00 H +HETATM 65 H11 UNL 1 -7.899 -0.952 -0.745 1.00 0.00 H +HETATM 66 H12 UNL 1 -7.795 -2.645 -2.457 1.00 0.00 H +HETATM 67 H13 UNL 1 -5.032 1.268 0.114 1.00 0.00 H +HETATM 68 H14 UNL 1 -6.251 2.838 0.955 1.00 0.00 H +HETATM 69 H15 UNL 1 -6.775 4.688 2.227 1.00 0.00 H +HETATM 70 H16 UNL 1 -7.610 5.638 4.334 1.00 0.00 H +HETATM 71 H17 UNL 1 -8.595 1.688 5.741 1.00 0.00 H +HETATM 72 H18 UNL 1 -7.752 0.713 3.633 1.00 0.00 H +HETATM 73 H19 UNL 1 -9.998 5.567 5.445 1.00 0.00 H +HETATM 74 H20 UNL 1 -10.286 5.168 7.143 1.00 0.00 H +HETATM 75 H21 UNL 1 -10.666 3.963 5.897 1.00 0.00 H +HETATM 76 H22 UNL 1 -0.042 -0.508 -1.241 1.00 0.00 H +HETATM 77 H23 UNL 1 2.338 2.884 -0.053 1.00 0.00 H +HETATM 78 H24 UNL 1 0.288 4.271 0.088 1.00 0.00 H +HETATM 79 H25 UNL 1 -1.925 3.274 -0.396 1.00 0.00 H +HETATM 80 H26 UNL 1 7.740 -1.993 -0.185 1.00 0.00 H +HETATM 81 H27 UNL 1 7.302 -3.992 -1.421 1.00 0.00 H +HETATM 82 H28 UNL 1 3.249 -2.685 -2.147 1.00 0.00 H +HETATM 83 H29 UNL 1 6.250 -4.220 -4.342 1.00 0.00 H +HETATM 84 H30 UNL 1 5.019 -5.409 -4.796 1.00 0.00 H +HETATM 85 H31 UNL 1 4.568 -3.718 -4.548 1.00 0.00 H +HETATM 86 H32 UNL 1 5.559 -6.931 -2.779 1.00 0.00 H +HETATM 87 H33 UNL 1 5.745 -6.201 -1.175 1.00 0.00 H +HETATM 88 H34 UNL 1 6.894 -5.835 -2.481 1.00 0.00 H +HETATM 89 H35 UNL 1 3.323 -6.269 -3.047 1.00 0.00 H +HETATM 90 H36 UNL 1 3.202 -5.439 -1.491 1.00 0.00 H +HETATM 91 H37 UNL 1 2.758 -4.616 -2.994 1.00 0.00 H +HETATM 92 H38 UNL 1 5.173 0.662 0.359 1.00 0.00 H +HETATM 93 H39 UNL 1 5.912 1.948 1.672 1.00 0.00 H +HETATM 94 H40 UNL 1 6.203 3.839 2.926 1.00 0.00 H +HETATM 95 H41 UNL 1 7.651 5.337 4.169 1.00 0.00 H +HETATM 96 H42 UNL 1 11.069 2.961 3.069 1.00 0.00 H +HETATM 97 H43 UNL 1 9.629 1.444 1.817 1.00 0.00 H +HETATM 98 H44 UNL 1 10.794 6.720 5.431 1.00 0.00 H +HETATM 99 H45 UNL 1 9.231 5.974 5.784 1.00 0.00 H +HETATM 100 H46 UNL 1 9.492 6.914 4.260 1.00 0.00 H +CONECT 1 2 55 56 57 +CONECT 2 3 4 5 +CONECT 3 58 59 60 +CONECT 4 61 62 63 +CONECT 5 6 6 10 +CONECT 6 7 64 +CONECT 7 8 8 23 +CONECT 8 9 11 +CONECT 9 10 10 65 +CONECT 10 66 +CONECT 11 12 67 +CONECT 12 13 13 14 +CONECT 14 15 68 +CONECT 15 16 20 20 +CONECT 16 17 17 69 +CONECT 17 18 70 +CONECT 18 19 19 21 +CONECT 19 20 71 +CONECT 20 72 +CONECT 21 22 +CONECT 22 73 74 75 +CONECT 23 24 24 24 +CONECT 24 25 +CONECT 25 26 30 30 +CONECT 26 27 27 76 +CONECT 27 28 31 +CONECT 28 29 29 77 +CONECT 29 30 78 +CONECT 30 79 +CONECT 31 32 32 32 +CONECT 32 33 +CONECT 33 34 34 38 +CONECT 34 35 43 +CONECT 35 36 36 80 +CONECT 36 37 81 +CONECT 37 38 38 39 +CONECT 38 82 +CONECT 39 40 41 42 +CONECT 40 83 84 85 +CONECT 41 86 87 88 +CONECT 42 89 90 91 +CONECT 43 44 92 +CONECT 44 45 45 46 +CONECT 46 47 93 +CONECT 47 48 52 52 +CONECT 48 49 49 94 +CONECT 49 50 95 +CONECT 50 51 51 53 +CONECT 51 52 96 +CONECT 52 97 +CONECT 53 54 +CONECT 54 98 99 100 +END diff --git a/structures_3d/XHGLPWMGRZQBAZ-UHFFFAOYSA-N.sdf b/structures_3d/XHGLPWMGRZQBAZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1ce126eac57acd71728d339ac2aef9acbdb06ce7 --- /dev/null +++ b/structures_3d/XHGLPWMGRZQBAZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,209 @@ + + RDKit 3D + +100104 0 0 0 0 0 0 0 0999 V2000 + -6.9734 -4.0282 -4.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6102 -3.3877 -4.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6889 -4.5274 -3.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0306 -2.7774 -5.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7059 -2.3223 -2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5826 -1.5473 -2.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6386 -0.5574 -1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8326 -0.3228 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9478 -1.1034 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8852 -2.0828 -2.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8814 0.7300 -0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8010 0.8906 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6199 0.0515 1.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6448 2.1503 1.5766 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2084 2.6298 2.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1726 4.0150 2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6665 4.5625 4.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1931 3.7220 5.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2183 2.3409 4.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7382 1.7967 3.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6393 4.2376 6.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9693 4.7560 6.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4312 0.1645 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3947 0.7223 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1260 1.3161 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0317 0.5393 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2793 1.0956 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3729 2.4379 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2167 3.2183 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0341 2.6562 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4498 0.2763 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3936 -0.4625 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4842 -1.3888 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7525 -1.1524 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7412 -2.1182 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4771 -3.2910 -1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2166 -3.5504 -1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2346 -2.5632 -1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9386 -4.8271 -2.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2094 -4.5258 -4.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8363 -6.0103 -2.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4760 -5.3081 -2.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9632 0.0411 0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1353 0.5232 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2351 0.0014 0.7541 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8808 1.6905 1.5806 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7944 2.5081 2.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2689 3.6223 2.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1024 4.4911 3.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4767 4.2651 3.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9989 3.1556 3.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1687 2.2847 2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4077 5.0417 4.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9347 6.2168 4.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8635 -4.7286 -5.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3969 -4.5902 -3.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7040 -3.2663 -4.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6744 -4.1761 -3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6161 -5.3143 -4.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0804 -4.9889 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0146 -3.5110 -6.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6205 -1.9207 -5.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9977 -2.4349 -5.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6380 -1.7153 -3.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8990 -0.9517 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7945 -2.6445 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0325 1.2676 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2513 2.8384 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7753 4.6876 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6102 5.6382 4.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5948 1.6882 5.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7516 0.7126 3.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9983 5.5669 5.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2855 5.1683 7.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6662 3.9633 5.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0415 -0.5076 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3375 2.8841 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2878 4.2713 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9245 3.2736 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7402 -1.9925 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3018 -3.9924 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2487 -2.6848 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2503 -4.2197 -4.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0188 -5.4088 -4.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5677 -3.7182 -4.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5587 -6.9305 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7450 -6.2009 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8944 -5.8350 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3230 -6.2688 -3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2021 -5.4385 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7580 -4.6158 -2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1725 0.6622 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9123 1.9482 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2028 3.8390 2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6514 5.3370 4.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0686 2.9613 3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6293 1.4438 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7942 6.7200 5.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2309 5.9743 5.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4921 6.9136 4.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 7 23 1 0 + 23 24 3 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 27 31 1 0 + 31 32 3 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 2 0 + 37 39 1 0 + 39 40 1 0 + 39 41 1 0 + 39 42 1 0 + 34 43 1 0 + 43 44 1 0 + 44 45 2 0 + 44 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 49 50 1 0 + 50 51 2 0 + 51 52 1 0 + 50 53 1 0 + 53 54 1 0 + 10 5 1 0 + 20 15 2 0 + 30 25 2 0 + 38 33 1 0 + 52 47 2 0 + 1 55 1 0 + 1 56 1 0 + 1 57 1 0 + 3 58 1 0 + 3 59 1 0 + 3 60 1 0 + 4 61 1 0 + 4 62 1 0 + 4 63 1 0 + 6 64 1 0 + 9 65 1 0 + 10 66 1 0 + 11 67 1 0 + 14 68 1 0 + 16 69 1 0 + 17 70 1 0 + 19 71 1 0 + 20 72 1 0 + 22 73 1 0 + 22 74 1 0 + 22 75 1 0 + 26 76 1 0 + 28 77 1 0 + 29 78 1 0 + 30 79 1 0 + 35 80 1 0 + 36 81 1 0 + 38 82 1 0 + 40 83 1 0 + 40 84 1 0 + 40 85 1 0 + 41 86 1 0 + 41 87 1 0 + 41 88 1 0 + 42 89 1 0 + 42 90 1 0 + 42 91 1 0 + 43 92 1 0 + 46 93 1 0 + 48 94 1 0 + 49 95 1 0 + 51 96 1 0 + 52 97 1 0 + 54 98 1 0 + 54 99 1 0 + 54100 1 0 +M END diff --git a/structures_3d/XHGLPWMGRZQBAZ-UHFFFAOYSA-N.xyz b/structures_3d/XHGLPWMGRZQBAZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6d454dde2048891707533c732d0febba88abc7ea --- /dev/null +++ b/structures_3d/XHGLPWMGRZQBAZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,102 @@ +100 + +C -6.973392 -4.028226 -4.461455 +C -5.610184 -3.387746 -4.091968 +C -4.688920 -4.527400 -3.611805 +C -5.030592 -2.777385 -5.389047 +C -5.705887 -2.322344 -2.985192 +C -4.582554 -1.547311 -2.646121 +C -4.638565 -0.557445 -1.652327 +C -5.832565 -0.322782 -0.948634 +C -6.947841 -1.103369 -1.257969 +C -6.885222 -2.082777 -2.261749 +N -5.881424 0.729964 -0.005424 +C -6.801016 0.890633 1.018603 +O -7.619946 0.051494 1.373604 +N -6.644813 2.150277 1.576566 +C -7.208436 2.629847 2.770815 +C -7.172630 4.015030 2.983971 +C -7.666540 4.562541 4.169286 +C -8.193073 3.721979 5.148289 +C -8.218344 2.340853 4.956168 +C -7.738160 1.796687 3.760574 +O -8.639295 4.237564 6.336018 +C -9.969269 4.756031 6.180015 +C -3.431151 0.164501 -1.373689 +C -2.394697 0.722346 -1.135484 +C -1.125985 1.316085 -0.852386 +C 0.031706 0.539302 -0.947753 +C 1.279298 1.095570 -0.655775 +C 1.372857 2.437877 -0.279314 +C 0.216694 3.218257 -0.193740 +C -1.034086 2.656153 -0.475202 +C 2.449825 0.276301 -0.740671 +C 3.393606 -0.462508 -0.837420 +C 4.484219 -1.388833 -0.975021 +C 5.752500 -1.152437 -0.412644 +C 6.741186 -2.118192 -0.592822 +C 6.477132 -3.290971 -1.316235 +C 5.216611 -3.550373 -1.877580 +C 4.234646 -2.563213 -1.702344 +C 4.938648 -4.827052 -2.688649 +C 5.209354 -4.525822 -4.175964 +C 5.836336 -6.010340 -2.252475 +C 3.476031 -5.308140 -2.543117 +N 5.963208 0.041080 0.318751 +C 7.135306 0.523177 0.875834 +O 8.235069 0.001405 0.754059 +N 6.880844 1.690547 1.580643 +C 7.794364 2.508141 2.276623 +C 7.268939 3.622341 2.945546 +C 8.102406 4.491140 3.662511 +C 9.476708 4.265127 3.704752 +C 9.998871 3.155614 3.039487 +C 9.168669 2.284670 2.326523 +O 10.407680 5.041658 4.335262 +C 9.934691 6.216823 4.978691 +H -6.863496 -4.728647 -5.298923 +H -7.396901 -4.590179 -3.616808 +H -7.703963 -3.266315 -4.768095 +H -3.674358 -4.176117 -3.397186 +H -4.616102 -5.314319 -4.375587 +H -5.080389 -4.988934 -2.694503 +H -5.014551 -3.511011 -6.201721 +H -5.620457 -1.920671 -5.729568 +H -3.997704 -2.434865 -5.257923 +H -3.638003 -1.715309 -3.157932 +H -7.898991 -0.951687 -0.745297 +H -7.794521 -2.644509 -2.456898 +H -5.032497 1.267604 0.114442 +H -6.251311 2.838430 0.954595 +H -6.775264 4.687577 2.226601 +H -7.610244 5.638227 4.334438 +H -8.594762 1.688194 5.741389 +H -7.751610 0.712631 3.632648 +H -9.998333 5.566935 5.444908 +H -10.285537 5.168277 7.142859 +H -10.666223 3.963293 5.897121 +H -0.041505 -0.507601 -1.240511 +H 2.337546 2.884080 -0.053095 +H 0.287787 4.271312 0.088412 +H -1.924517 3.273625 -0.396228 +H 7.740249 -1.992526 -0.184543 +H 7.301788 -3.992379 -1.421288 +H 3.248728 -2.684756 -2.146746 +H 6.250325 -4.219663 -4.342418 +H 5.018803 -5.408775 -4.795785 +H 4.567676 -3.718165 -4.548064 +H 5.558736 -6.930524 -2.779218 +H 5.744964 -6.200881 -1.175487 +H 6.894441 -5.835012 -2.481269 +H 3.322986 -6.268787 -3.047402 +H 3.202115 -5.438520 -1.491157 +H 2.758046 -4.615840 -2.993857 +H 5.172539 0.662202 0.359226 +H 5.912333 1.948217 1.672027 +H 6.202799 3.839015 2.925513 +H 7.651416 5.337037 4.169278 +H 11.068624 2.961283 3.068745 +H 9.629286 1.443786 1.817455 +H 10.794217 6.720009 5.431031 +H 9.230936 5.974273 5.784119 +H 9.492079 6.913638 4.260082 diff --git a/structures_3d/XIAYARMRWCSHIL-UHFFFAOYSA-R.pdb b/structures_3d/XIAYARMRWCSHIL-UHFFFAOYSA-R.pdb new file mode 100644 index 0000000000000000000000000000000000000000..126368a953b5293a34e5d6838f9853350d2e347f --- /dev/null +++ b/structures_3d/XIAYARMRWCSHIL-UHFFFAOYSA-R.pdb @@ -0,0 +1,180 @@ +HETATM 1 O1 UNL 1 -6.107 -0.901 0.050 1.00 0.00 O +HETATM 2 C1 UNL 1 -5.536 -1.930 -0.306 1.00 0.00 C +HETATM 3 C2 UNL 1 -4.562 -2.685 0.570 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.141 -2.822 0.013 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.342 -1.514 0.082 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.824 -1.815 0.130 1.00 0.00 C +HETATM 7 O2 UNL 1 -0.096 -1.784 -0.862 1.00 0.00 O +HETATM 8 N1 UNL 1 -0.317 -2.123 1.368 1.00 0.00 N +HETATM 9 C6 UNL 1 1.031 -2.648 1.545 1.00 0.00 C +HETATM 10 C7 UNL 1 2.193 -1.645 1.480 1.00 0.00 C +HETATM 11 O3 UNL 1 3.273 -1.868 2.014 1.00 0.00 O +HETATM 12 N2 UNL 1 1.995 -0.542 0.669 1.00 0.00 N +HETATM 13 C8 UNL 1 3.054 0.439 0.385 1.00 0.00 C +HETATM 14 C9 UNL 1 4.088 -0.103 -0.634 1.00 0.00 C +HETATM 15 O4 UNL 1 5.223 0.362 -0.758 1.00 0.00 O +HETATM 16 N3 UNL 1 3.601 -1.061 -1.505 1.00 0.00 N +HETATM 17 C10 UNL 1 4.527 -1.747 -2.388 1.00 0.00 C +HETATM 18 C11 UNL 1 3.906 -2.863 -3.221 1.00 0.00 C +HETATM 19 O5 UNL 1 4.589 -3.699 -3.803 1.00 0.00 O +HETATM 20 N4 UNL 1 2.545 -2.858 -3.338 1.00 0.00 N +HETATM 21 C12 UNL 1 3.744 0.971 1.656 1.00 0.00 C +HETATM 22 C13 UNL 1 4.342 2.376 1.491 1.00 0.00 C +HETATM 23 C14 UNL 1 5.500 2.597 2.445 1.00 0.00 C +HETATM 24 O6 UNL 1 6.315 1.726 2.735 1.00 0.00 O +HETATM 25 N5 UNL 1 5.639 3.887 2.917 1.00 0.00 N +HETATM 26 C15 UNL 1 6.633 4.181 3.948 1.00 0.00 C +HETATM 27 C16 UNL 1 8.015 4.594 3.406 1.00 0.00 C +HETATM 28 N6 UNL 1 8.590 3.559 2.513 1.00 0.00 N1+ +HETATM 29 C17 UNL 1 8.509 3.713 1.170 1.00 0.00 C +HETATM 30 C18 UNL 1 8.959 2.714 0.308 1.00 0.00 C +HETATM 31 C19 UNL 1 9.504 1.535 0.823 1.00 0.00 C +HETATM 32 C20 UNL 1 9.622 1.422 2.213 1.00 0.00 C +HETATM 33 C21 UNL 1 9.148 2.445 3.041 1.00 0.00 C +HETATM 34 C22 UNL 1 9.910 0.444 -0.069 1.00 0.00 C +HETATM 35 C23 UNL 1 11.259 0.162 -0.313 1.00 0.00 C +HETATM 36 C24 UNL 1 11.609 -0.872 -1.179 1.00 0.00 C +HETATM 37 N7 UNL 1 10.656 -1.604 -1.796 1.00 0.00 N1+ +HETATM 38 C25 UNL 1 9.344 -1.370 -1.569 1.00 0.00 C +HETATM 39 C26 UNL 1 8.952 -0.347 -0.707 1.00 0.00 C +HETATM 40 C27 UNL 1 11.062 -2.692 -2.707 1.00 0.00 C +HETATM 41 N8 UNL 1 -2.597 -0.661 -1.080 1.00 0.00 N +HETATM 42 C28 UNL 1 -2.940 0.664 -0.907 1.00 0.00 C +HETATM 43 O7 UNL 1 -3.240 1.119 0.196 1.00 0.00 O +HETATM 44 C29 UNL 1 -2.783 1.586 -2.129 1.00 0.00 C +HETATM 45 N9 UNL 1 -2.975 1.011 -3.455 1.00 0.00 N +HETATM 46 C30 UNL 1 -1.958 0.299 -4.050 1.00 0.00 C +HETATM 47 O8 UNL 1 -1.018 -0.157 -3.408 1.00 0.00 O +HETATM 48 C31 UNL 1 -2.098 0.109 -5.539 1.00 0.00 C +HETATM 49 N10 UNL 1 -5.839 -2.531 -1.504 1.00 0.00 N +HETATM 50 C32 UNL 1 -6.650 -1.856 -2.503 1.00 0.00 C +HETATM 51 C33 UNL 1 -8.165 -2.025 -2.334 1.00 0.00 C +HETATM 52 N11 UNL 1 -8.704 -1.330 -1.130 1.00 0.00 N1+ +HETATM 53 C34 UNL 1 -8.877 0.011 -1.136 1.00 0.00 C +HETATM 54 C35 UNL 1 -9.481 0.661 -0.056 1.00 0.00 C +HETATM 55 C36 UNL 1 -9.932 -0.066 1.051 1.00 0.00 C +HETATM 56 C37 UNL 1 -9.707 -1.448 1.039 1.00 0.00 C +HETATM 57 C38 UNL 1 -9.095 -2.060 -0.058 1.00 0.00 C +HETATM 58 C39 UNL 1 -10.629 0.591 2.176 1.00 0.00 C +HETATM 59 C40 UNL 1 -11.895 0.155 2.592 1.00 0.00 C +HETATM 60 C41 UNL 1 -12.554 0.783 3.648 1.00 0.00 C +HETATM 61 N12 UNL 1 -11.986 1.828 4.288 1.00 0.00 N1+ +HETATM 62 C42 UNL 1 -10.768 2.280 3.920 1.00 0.00 C +HETATM 63 C43 UNL 1 -10.074 1.677 2.864 1.00 0.00 C +HETATM 64 C44 UNL 1 -12.690 2.463 5.420 1.00 0.00 C +HETATM 65 H1 UNL 1 -4.981 -3.687 0.725 1.00 0.00 H +HETATM 66 H2 UNL 1 -4.541 -2.205 1.556 1.00 0.00 H +HETATM 67 H3 UNL 1 -3.159 -3.201 -1.015 1.00 0.00 H +HETATM 68 H4 UNL 1 -2.639 -3.590 0.619 1.00 0.00 H +HETATM 69 H5 UNL 1 -2.586 -0.979 1.006 1.00 0.00 H +HETATM 70 H6 UNL 1 -0.889 -2.017 2.194 1.00 0.00 H +HETATM 71 H7 UNL 1 1.048 -3.118 2.534 1.00 0.00 H +HETATM 72 H8 UNL 1 1.211 -3.412 0.782 1.00 0.00 H +HETATM 73 H9 UNL 1 1.223 -0.603 0.016 1.00 0.00 H +HETATM 74 H10 UNL 1 2.539 1.266 -0.119 1.00 0.00 H +HETATM 75 H11 UNL 1 2.793 -1.588 -1.189 1.00 0.00 H +HETATM 76 H12 UNL 1 5.314 -2.186 -1.762 1.00 0.00 H +HETATM 77 H13 UNL 1 4.982 -1.011 -3.060 1.00 0.00 H +HETATM 78 H14 UNL 1 2.026 -1.989 -3.249 1.00 0.00 H +HETATM 79 H15 UNL 1 2.176 -3.527 -4.003 1.00 0.00 H +HETATM 80 H16 UNL 1 4.526 0.266 1.963 1.00 0.00 H +HETATM 81 H17 UNL 1 3.027 1.007 2.487 1.00 0.00 H +HETATM 82 H18 UNL 1 4.732 2.536 0.481 1.00 0.00 H +HETATM 83 H19 UNL 1 3.562 3.123 1.667 1.00 0.00 H +HETATM 84 H20 UNL 1 4.826 4.489 2.864 1.00 0.00 H +HETATM 85 H21 UNL 1 6.738 3.307 4.602 1.00 0.00 H +HETATM 86 H22 UNL 1 6.222 4.995 4.555 1.00 0.00 H +HETATM 87 H23 UNL 1 7.941 5.532 2.840 1.00 0.00 H +HETATM 88 H24 UNL 1 8.730 4.759 4.227 1.00 0.00 H +HETATM 89 H25 UNL 1 8.060 4.626 0.798 1.00 0.00 H +HETATM 90 H26 UNL 1 8.848 2.858 -0.766 1.00 0.00 H +HETATM 91 H27 UNL 1 10.021 0.514 2.668 1.00 0.00 H +HETATM 92 H28 UNL 1 9.183 2.356 4.126 1.00 0.00 H +HETATM 93 H29 UNL 1 12.048 0.739 0.160 1.00 0.00 H +HETATM 94 H30 UNL 1 12.648 -1.117 -1.398 1.00 0.00 H +HETATM 95 H31 UNL 1 8.617 -2.003 -2.076 1.00 0.00 H +HETATM 96 H32 UNL 1 7.887 -0.176 -0.541 1.00 0.00 H +HETATM 97 H33 UNL 1 11.365 -3.543 -2.089 1.00 0.00 H +HETATM 98 H34 UNL 1 11.893 -2.335 -3.319 1.00 0.00 H +HETATM 99 H35 UNL 1 10.223 -2.964 -3.354 1.00 0.00 H +HETATM 100 H36 UNL 1 -1.991 -0.837 -1.889 1.00 0.00 H +HETATM 101 H37 UNL 1 -1.785 2.032 -2.087 1.00 0.00 H +HETATM 102 H38 UNL 1 -3.525 2.383 -2.033 1.00 0.00 H +HETATM 103 H39 UNL 1 -3.544 1.563 -4.083 1.00 0.00 H +HETATM 104 H40 UNL 1 -3.020 0.560 -5.916 1.00 0.00 H +HETATM 105 H41 UNL 1 -1.246 0.584 -6.035 1.00 0.00 H +HETATM 106 H42 UNL 1 -2.111 -0.961 -5.766 1.00 0.00 H +HETATM 107 H43 UNL 1 -5.253 -3.307 -1.804 1.00 0.00 H +HETATM 108 H44 UNL 1 -6.361 -2.284 -3.471 1.00 0.00 H +HETATM 109 H45 UNL 1 -6.383 -0.793 -2.519 1.00 0.00 H +HETATM 110 H46 UNL 1 -8.440 -3.086 -2.268 1.00 0.00 H +HETATM 111 H47 UNL 1 -8.694 -1.595 -3.193 1.00 0.00 H +HETATM 112 H48 UNL 1 -8.535 0.553 -2.011 1.00 0.00 H +HETATM 113 H49 UNL 1 -9.615 1.741 -0.110 1.00 0.00 H +HETATM 114 H50 UNL 1 -10.011 -2.071 1.884 1.00 0.00 H +HETATM 115 H51 UNL 1 -8.920 -3.134 -0.079 1.00 0.00 H +HETATM 116 H52 UNL 1 -12.385 -0.683 2.096 1.00 0.00 H +HETATM 117 H53 UNL 1 -13.534 0.455 3.990 1.00 0.00 H +HETATM 118 H54 UNL 1 -10.349 3.117 4.474 1.00 0.00 H +HETATM 119 H55 UNL 1 -9.094 2.066 2.590 1.00 0.00 H +HETATM 120 H56 UNL 1 -13.767 2.302 5.311 1.00 0.00 H +HETATM 121 H57 UNL 1 -12.483 3.535 5.410 1.00 0.00 H +HETATM 122 H58 UNL 1 -12.323 2.001 6.339 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 49 +CONECT 3 4 65 66 +CONECT 4 5 67 68 +CONECT 5 6 41 69 +CONECT 6 7 7 8 +CONECT 8 9 70 +CONECT 9 10 71 72 +CONECT 10 11 11 12 +CONECT 12 13 73 +CONECT 13 14 21 74 +CONECT 14 15 15 16 +CONECT 16 17 75 +CONECT 17 18 76 77 +CONECT 18 19 19 20 +CONECT 20 78 79 +CONECT 21 22 80 81 +CONECT 22 23 82 83 +CONECT 23 24 24 25 +CONECT 25 26 84 +CONECT 26 27 85 86 +CONECT 27 28 87 88 +CONECT 28 29 29 33 +CONECT 29 30 89 +CONECT 30 31 31 90 +CONECT 31 32 34 +CONECT 32 33 33 91 +CONECT 33 92 +CONECT 34 35 35 39 +CONECT 35 36 93 +CONECT 36 37 37 94 +CONECT 37 38 40 +CONECT 38 39 39 95 +CONECT 39 96 +CONECT 40 97 98 99 +CONECT 41 42 100 +CONECT 42 43 43 44 +CONECT 44 45 101 102 +CONECT 45 46 103 +CONECT 46 47 47 48 +CONECT 48 104 105 106 +CONECT 49 50 107 +CONECT 50 51 108 109 +CONECT 51 52 110 111 +CONECT 52 53 53 57 +CONECT 53 54 112 +CONECT 54 55 55 113 +CONECT 55 56 58 +CONECT 56 57 57 114 +CONECT 57 115 +CONECT 58 59 59 63 +CONECT 59 60 116 +CONECT 60 61 61 117 +CONECT 61 62 64 +CONECT 62 63 63 118 +CONECT 63 119 +CONECT 64 120 121 122 +END diff --git a/structures_3d/XIAYARMRWCSHIL-UHFFFAOYSA-R.sdf b/structures_3d/XIAYARMRWCSHIL-UHFFFAOYSA-R.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c322f6e269dc790f8d1355d464750e5f5fe89436 --- /dev/null +++ b/structures_3d/XIAYARMRWCSHIL-UHFFFAOYSA-R.sdf @@ -0,0 +1,253 @@ + + RDKit 3D + +122125 0 0 0 0 0 0 0 0999 V2000 + -6.1069 -0.9009 0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5362 -1.9303 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5621 -2.6852 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1406 -2.8224 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3415 -1.5136 0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8243 -1.8145 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0961 -1.7843 -0.8616 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3169 -2.1229 1.3676 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0309 -2.6477 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1932 -1.6447 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2733 -1.8683 2.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9954 -0.5421 0.6694 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0538 0.4393 0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0880 -0.1034 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2234 0.3617 -0.7579 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6013 -1.0610 -1.5047 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5270 -1.7467 -2.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9059 -2.8630 -3.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5889 -3.6986 -3.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5449 -2.8581 -3.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7444 0.9709 1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3415 2.3762 1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4995 2.5972 2.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3145 1.7258 2.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6391 3.8872 2.9169 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6329 4.1814 3.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0146 4.5942 3.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5899 3.5586 2.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5089 3.7126 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9589 2.7141 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5040 1.5351 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6224 1.4216 2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1485 2.4448 3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9105 0.4441 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2586 0.1619 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6094 -0.8723 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6556 -1.6042 -1.7964 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3436 -1.3696 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9519 -0.3472 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0617 -2.6921 -2.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5967 -0.6609 -1.0799 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9395 0.6644 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2401 1.1186 0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7835 1.5860 -2.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9753 1.0112 -3.4547 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9576 0.2995 -4.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0182 -0.1571 -3.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0978 0.1085 -5.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8394 -2.5308 -1.5041 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6503 -1.8563 -2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1646 -2.0246 -2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7042 -1.3305 -1.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8772 0.0113 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4813 0.6614 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9322 -0.0662 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7073 -1.4485 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0946 -2.0603 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6294 0.5914 2.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8946 0.1545 2.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5542 0.7835 3.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9864 1.8282 4.2877 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7680 2.2803 3.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0741 1.6772 2.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.6904 2.4626 5.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9812 -3.6872 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5409 -2.2055 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1592 -3.2015 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6387 -3.5896 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5859 -0.9788 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8894 -2.0166 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0485 -3.1177 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2115 -3.4115 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2228 -0.6025 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5385 1.2658 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7930 -1.5880 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3137 -2.1855 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9822 -1.0115 -3.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0260 -1.9887 -3.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1762 -3.5272 -4.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5263 0.2664 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0270 1.0074 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7322 2.5359 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5622 3.1226 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8262 4.4892 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7381 3.3069 4.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2224 4.9948 4.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9411 5.5316 2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7295 4.7595 4.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0598 4.6257 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8484 2.8578 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0209 0.5142 2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1825 2.3556 4.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0480 0.7391 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6478 -1.1174 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6167 -2.0033 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8874 -0.1764 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3646 -3.5427 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8926 -2.3352 -3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2234 -2.9644 -3.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9911 -0.8373 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7853 2.0322 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5251 2.3830 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5443 1.5625 -4.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0197 0.5600 -5.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2456 0.5842 -6.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1110 -0.9609 -5.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2532 -3.3072 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3614 -2.2836 -3.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3831 -0.7935 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4397 -3.0859 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6939 -1.5950 -3.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5349 0.5525 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6147 1.7408 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0111 -2.0706 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9199 -3.1337 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3855 -0.6832 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.5345 0.4552 3.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3486 3.1172 4.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0936 2.0664 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.7667 2.3021 5.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4832 3.5350 5.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.3232 2.0012 6.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 13 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 31 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 2 0 + 37 40 1 0 + 5 41 1 0 + 41 42 1 0 + 42 43 2 0 + 42 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 2 0 + 46 48 1 0 + 2 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 2 0 + 53 54 1 0 + 54 55 2 0 + 55 56 1 0 + 56 57 2 0 + 55 58 1 0 + 58 59 2 0 + 59 60 1 0 + 60 61 2 0 + 61 62 1 0 + 62 63 2 0 + 61 64 1 0 + 33 28 1 0 + 39 34 1 0 + 57 52 1 0 + 63 58 1 0 + 3 65 1 0 + 3 66 1 0 + 4 67 1 0 + 4 68 1 0 + 5 69 1 1 + 8 70 1 0 + 9 71 1 0 + 9 72 1 0 + 12 73 1 0 + 13 74 1 6 + 16 75 1 0 + 17 76 1 0 + 17 77 1 0 + 20 78 1 0 + 20 79 1 0 + 21 80 1 0 + 21 81 1 0 + 22 82 1 0 + 22 83 1 0 + 25 84 1 0 + 26 85 1 0 + 26 86 1 0 + 27 87 1 0 + 27 88 1 0 + 29 89 1 0 + 30 90 1 0 + 32 91 1 0 + 33 92 1 0 + 35 93 1 0 + 36 94 1 0 + 38 95 1 0 + 39 96 1 0 + 40 97 1 0 + 40 98 1 0 + 40 99 1 0 + 41100 1 0 + 44101 1 0 + 44102 1 0 + 45103 1 0 + 48104 1 0 + 48105 1 0 + 48106 1 0 + 49107 1 0 + 50108 1 0 + 50109 1 0 + 51110 1 0 + 51111 1 0 + 53112 1 0 + 54113 1 0 + 56114 1 0 + 57115 1 0 + 59116 1 0 + 60117 1 0 + 62118 1 0 + 63119 1 0 + 64120 1 0 + 64121 1 0 + 64122 1 0 +M CHG 4 28 1 37 1 52 1 61 1 +M END diff --git a/structures_3d/XIAYARMRWCSHIL-UHFFFAOYSA-R.xyz b/structures_3d/XIAYARMRWCSHIL-UHFFFAOYSA-R.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e9919b1d018fb7239ccebe77b3dfbfc073e30506 --- /dev/null +++ b/structures_3d/XIAYARMRWCSHIL-UHFFFAOYSA-R.xyz @@ -0,0 +1,124 @@ +122 + +O -6.106870 -0.900928 0.049850 +C -5.536175 -1.930293 -0.306001 +C -4.562069 -2.685214 0.570493 +C -3.140618 -2.822368 0.013143 +C -2.341508 -1.513575 0.081531 +C -0.824343 -1.814549 0.130351 +O -0.096130 -1.784288 -0.861620 +N -0.316863 -2.122877 1.367620 +C 1.030941 -2.647708 1.545207 +C 2.193178 -1.644677 1.480111 +O 3.273278 -1.868334 2.014112 +N 1.995409 -0.542138 0.669391 +C 3.053825 0.439274 0.385360 +C 4.087975 -0.103435 -0.633767 +O 5.223357 0.361736 -0.757913 +N 3.601307 -1.060985 -1.504669 +C 4.526954 -1.746680 -2.387558 +C 3.905929 -2.863004 -3.220963 +O 4.588890 -3.698630 -3.803196 +N 2.544901 -2.858100 -3.337641 +C 3.744362 0.970872 1.656273 +C 4.341501 2.376219 1.490904 +C 5.499529 2.597194 2.444759 +O 6.314519 1.725790 2.734983 +N 5.639099 3.887197 2.916908 +C 6.632942 4.181394 3.947547 +C 8.014640 4.594169 3.406401 +N 8.589883 3.558571 2.512991 +C 8.508948 3.712595 1.170122 +C 8.958940 2.714135 0.307986 +C 9.503967 1.535131 0.823154 +C 9.622377 1.421617 2.212865 +C 9.148455 2.444771 3.041130 +C 9.910461 0.444119 -0.068859 +C 11.258604 0.161850 -0.312846 +C 11.609394 -0.872313 -1.179255 +N 10.655638 -1.604192 -1.796387 +C 9.343555 -1.369581 -1.568962 +C 8.951888 -0.347205 -0.706858 +C 11.061667 -2.692096 -2.707126 +N -2.596717 -0.660890 -1.079895 +C -2.939525 0.664448 -0.906999 +O -3.240064 1.118617 0.195610 +C -2.783479 1.586020 -2.128938 +N -2.975284 1.011157 -3.454695 +C -1.957613 0.299488 -4.050027 +O -1.018229 -0.157107 -3.408468 +C -2.097805 0.108541 -5.538510 +N -5.839406 -2.530804 -1.504119 +C -6.650303 -1.856318 -2.503472 +C -8.164585 -2.024608 -2.334457 +N -8.704194 -1.330490 -1.130365 +C -8.877207 0.011270 -1.135660 +C -9.481305 0.661398 -0.056422 +C -9.932217 -0.066161 1.051284 +C -9.707343 -1.448469 1.038605 +C -9.094578 -2.060310 -0.057917 +C -10.629419 0.591408 2.176078 +C -11.894650 0.154531 2.591725 +C -12.554162 0.783492 3.647992 +N -11.986390 1.828175 4.287723 +C -10.768023 2.280281 3.919683 +C -10.074101 1.677203 2.864492 +C -12.690385 2.462613 5.419776 +H -4.981208 -3.687239 0.725084 +H -4.540889 -2.205469 1.555944 +H -3.159156 -3.201490 -1.015268 +H -2.638735 -3.589575 0.618621 +H -2.585852 -0.978812 1.005815 +H -0.889352 -2.016618 2.194225 +H 1.048472 -3.117664 2.534471 +H 1.211484 -3.411529 0.782355 +H 1.222765 -0.602519 0.015697 +H 2.538512 1.265781 -0.118547 +H 2.793004 -1.587986 -1.188559 +H 5.313732 -2.185516 -1.761674 +H 4.982228 -1.011496 -3.060405 +H 2.025951 -1.988702 -3.248559 +H 2.176224 -3.527220 -4.002589 +H 4.526318 0.266421 1.963166 +H 3.027015 1.007443 2.487025 +H 4.732216 2.535931 0.480794 +H 3.562214 3.122634 1.667221 +H 4.826236 4.489222 2.863505 +H 6.738140 3.306922 4.601771 +H 6.222422 4.994796 4.554715 +H 7.941148 5.531602 2.840103 +H 8.729519 4.759498 4.226763 +H 8.059761 4.625670 0.798398 +H 8.848415 2.857755 -0.765626 +H 10.020900 0.514218 2.668466 +H 9.182543 2.355618 4.126327 +H 12.048000 0.739117 0.159622 +H 12.647794 -1.117407 -1.397516 +H 8.616675 -2.003337 -2.075721 +H 7.887418 -0.176449 -0.540902 +H 11.364637 -3.542660 -2.088975 +H 11.892573 -2.335197 -3.318881 +H 10.223384 -2.964403 -3.353856 +H -1.991072 -0.837287 -1.888668 +H -1.785339 2.032209 -2.086871 +H -3.525106 2.383046 -2.032504 +H -3.544335 1.562542 -4.082679 +H -3.019688 0.560026 -5.916259 +H -1.245629 0.584211 -6.035385 +H -2.111020 -0.960856 -5.766444 +H -5.253243 -3.307151 -1.804408 +H -6.361357 -2.283624 -3.471018 +H -6.383137 -0.793475 -2.518685 +H -8.439686 -3.085894 -2.268342 +H -8.693921 -1.594971 -3.193170 +H -8.534890 0.552512 -2.011399 +H -9.614676 1.740799 -0.110054 +H -10.011128 -2.070606 1.884156 +H -8.919855 -3.133745 -0.079130 +H -12.385480 -0.683219 2.096076 +H -13.534492 0.455160 3.990001 +H -10.348595 3.117244 4.474298 +H -9.093627 2.066424 2.589809 +H -13.766666 2.302113 5.311305 +H -12.483156 3.535030 5.410358 +H -12.323165 2.001224 6.338836 diff --git a/structures_3d/XJGGRACHYBHGNX-UHFFFAOYSA-F.pdb b/structures_3d/XJGGRACHYBHGNX-UHFFFAOYSA-F.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7be19c73852378b3e714ea8a7d1372cd5b866a08 --- /dev/null +++ b/structures_3d/XJGGRACHYBHGNX-UHFFFAOYSA-F.pdb @@ -0,0 +1,223 @@ +HETATM 1 O1 UNL 1 -4.327 1.813 0.227 1.00 0.00 O +HETATM 2 C1 UNL 1 -4.668 2.616 -0.834 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.778 2.748 -1.922 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.467 1.964 -1.989 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.667 0.472 -2.209 1.00 0.00 C +HETATM 6 C5 UNL 1 -3.371 0.069 -3.371 1.00 0.00 C +HETATM 7 C6 UNL 1 -3.828 -1.248 -3.485 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.645 -2.147 -2.439 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.915 -1.779 -1.281 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.331 -0.488 -1.221 1.00 0.00 C +HETATM 11 O2 UNL 1 -1.631 -0.114 -0.080 1.00 0.00 O +HETATM 12 C10 UNL 1 -0.197 -0.178 -0.295 1.00 0.00 C +HETATM 13 C11 UNL 1 0.569 -0.423 1.033 1.00 0.00 C +HETATM 14 O3 UNL 1 1.990 -0.291 0.820 1.00 0.00 O +HETATM 15 C12 UNL 1 2.744 -0.615 1.938 1.00 0.00 C +HETATM 16 C13 UNL 1 3.355 -1.887 2.028 1.00 0.00 C +HETATM 17 C14 UNL 1 3.229 -2.932 0.939 1.00 0.00 C +HETATM 18 C15 UNL 1 4.495 -3.255 0.150 1.00 0.00 C +HETATM 19 C16 UNL 1 4.901 -4.599 -0.016 1.00 0.00 C +HETATM 20 C17 UNL 1 5.950 -4.923 -0.881 1.00 0.00 C +HETATM 21 C18 UNL 1 6.607 -3.917 -1.610 1.00 0.00 C +HETATM 22 C19 UNL 1 6.242 -2.564 -1.447 1.00 0.00 C +HETATM 23 C20 UNL 1 5.235 -2.260 -0.522 1.00 0.00 C +HETATM 24 O4 UNL 1 4.962 -0.943 -0.241 1.00 0.00 O +HETATM 25 C21 UNL 1 6.837 -1.526 -2.395 1.00 0.00 C +HETATM 26 C22 UNL 1 7.376 -0.234 -1.807 1.00 0.00 C +HETATM 27 C23 UNL 1 8.701 -0.188 -1.339 1.00 0.00 C +HETATM 28 C24 UNL 1 9.213 1.009 -0.808 1.00 0.00 C +HETATM 29 C25 UNL 1 8.386 2.133 -0.651 1.00 0.00 C +HETATM 30 C26 UNL 1 7.063 2.116 -1.123 1.00 0.00 C +HETATM 31 C27 UNL 1 6.167 3.332 -0.953 1.00 0.00 C +HETATM 32 C28 UNL 1 5.506 3.504 0.403 1.00 0.00 C +HETATM 33 C29 UNL 1 4.510 2.623 0.863 1.00 0.00 C +HETATM 34 C30 UNL 1 3.878 2.782 2.116 1.00 0.00 C +HETATM 35 C31 UNL 1 2.761 1.864 2.601 1.00 0.00 C +HETATM 36 C32 UNL 1 3.133 0.416 2.837 1.00 0.00 C +HETATM 37 C33 UNL 1 3.972 0.099 3.928 1.00 0.00 C +HETATM 38 C34 UNL 1 4.459 -1.203 4.091 1.00 0.00 C +HETATM 39 C35 UNL 1 4.187 -2.172 3.133 1.00 0.00 C +HETATM 40 S1 UNL 1 5.511 -1.640 5.525 1.00 0.00 S +HETATM 41 O5 UNL 1 6.519 -2.521 4.914 1.00 0.00 O +HETATM 42 O6 UNL 1 6.000 -0.349 6.017 1.00 0.00 O +HETATM 43 O7 UNL 1 4.554 -2.297 6.407 1.00 0.00 O1- +HETATM 44 C36 UNL 1 4.209 3.919 2.883 1.00 0.00 C +HETATM 45 C37 UNL 1 5.146 4.850 2.404 1.00 0.00 C +HETATM 46 C38 UNL 1 5.817 4.625 1.198 1.00 0.00 C +HETATM 47 S2 UNL 1 5.441 6.404 3.321 1.00 0.00 S +HETATM 48 O8 UNL 1 5.119 6.075 4.703 1.00 0.00 O +HETATM 49 O9 UNL 1 6.846 6.707 3.057 1.00 0.00 O +HETATM 50 O10 UNL 1 4.477 7.299 2.656 1.00 0.00 O1- +HETATM 51 O11 UNL 1 4.136 1.597 0.035 1.00 0.00 O +HETATM 52 C39 UNL 1 6.604 0.945 -1.753 1.00 0.00 C +HETATM 53 O12 UNL 1 5.358 0.970 -2.322 1.00 0.00 O +HETATM 54 S3 UNL 1 10.995 1.164 -0.476 1.00 0.00 S +HETATM 55 O13 UNL 1 11.045 2.027 0.711 1.00 0.00 O +HETATM 56 O14 UNL 1 11.450 -0.220 -0.306 1.00 0.00 O +HETATM 57 O15 UNL 1 11.448 1.798 -1.714 1.00 0.00 O1- +HETATM 58 S4 UNL 1 6.450 -6.656 -1.151 1.00 0.00 S +HETATM 59 O16 UNL 1 5.843 -7.378 -0.029 1.00 0.00 O +HETATM 60 O17 UNL 1 7.913 -6.588 -1.128 1.00 0.00 O +HETATM 61 O18 UNL 1 5.874 -6.945 -2.464 1.00 0.00 O1- +HETATM 62 C40 UNL 1 -2.872 -2.764 -0.116 1.00 0.00 C +HETATM 63 C41 UNL 1 -4.234 -3.079 0.492 1.00 0.00 C +HETATM 64 C42 UNL 1 -4.871 -4.317 0.231 1.00 0.00 C +HETATM 65 C43 UNL 1 -6.155 -4.574 0.745 1.00 0.00 C +HETATM 66 C44 UNL 1 -6.809 -3.612 1.520 1.00 0.00 C +HETATM 67 C45 UNL 1 -6.196 -2.374 1.803 1.00 0.00 C +HETATM 68 C46 UNL 1 -6.937 -1.364 2.655 1.00 0.00 C +HETATM 69 C47 UNL 1 -7.622 -0.250 1.884 1.00 0.00 C +HETATM 70 C48 UNL 1 -6.963 0.953 1.578 1.00 0.00 C +HETATM 71 C49 UNL 1 -7.522 1.938 0.751 1.00 0.00 C +HETATM 72 C50 UNL 1 -6.822 3.247 0.432 1.00 0.00 C +HETATM 73 C51 UNL 1 -5.898 3.299 -0.773 1.00 0.00 C +HETATM 74 C52 UNL 1 -6.224 4.149 -1.841 1.00 0.00 C +HETATM 75 C53 UNL 1 -5.336 4.332 -2.917 1.00 0.00 C +HETATM 76 C54 UNL 1 -4.127 3.629 -2.963 1.00 0.00 C +HETATM 77 S5 UNL 1 -5.711 5.616 -4.157 1.00 0.00 S +HETATM 78 O19 UNL 1 -4.406 5.912 -4.765 1.00 0.00 O +HETATM 79 O20 UNL 1 -6.274 6.702 -3.341 1.00 0.00 O +HETATM 80 O21 UNL 1 -6.660 4.953 -5.040 1.00 0.00 O1- +HETATM 81 C55 UNL 1 -8.837 1.735 0.290 1.00 0.00 C +HETATM 82 C56 UNL 1 -9.560 0.611 0.702 1.00 0.00 C +HETATM 83 C57 UNL 1 -8.954 -0.411 1.454 1.00 0.00 C +HETATM 84 S6 UNL 1 -11.388 0.638 0.576 1.00 0.00 S +HETATM 85 O22 UNL 1 -11.757 -0.780 0.434 1.00 0.00 O +HETATM 86 O23 UNL 1 -11.636 1.511 -0.581 1.00 0.00 O +HETATM 87 O24 UNL 1 -11.688 1.220 1.885 1.00 0.00 O1- +HETATM 88 O25 UNL 1 -5.733 1.153 2.160 1.00 0.00 O +HETATM 89 C58 UNL 1 -4.901 -2.145 1.291 1.00 0.00 C +HETATM 90 O26 UNL 1 -4.260 -0.959 1.560 1.00 0.00 O +HETATM 91 S7 UNL 1 -6.880 -6.237 0.566 1.00 0.00 S +HETATM 92 O27 UNL 1 -7.729 -6.388 1.746 1.00 0.00 O +HETATM 93 O28 UNL 1 -5.715 -7.132 0.553 1.00 0.00 O +HETATM 94 O29 UNL 1 -7.610 -6.163 -0.707 1.00 0.00 O1- +HETATM 95 S8 UNL 1 -4.769 -1.747 -4.974 1.00 0.00 S +HETATM 96 O30 UNL 1 -5.625 -2.828 -4.471 1.00 0.00 O +HETATM 97 O31 UNL 1 -5.463 -0.518 -5.380 1.00 0.00 O +HETATM 98 O32 UNL 1 -3.685 -2.157 -5.858 1.00 0.00 O1- +HETATM 99 H1 UNL 1 -3.887 1.026 -0.147 1.00 0.00 H +HETATM 100 H2 UNL 1 -1.825 2.351 -2.780 1.00 0.00 H +HETATM 101 H3 UNL 1 -1.920 2.149 -1.065 1.00 0.00 H +HETATM 102 H4 UNL 1 -3.612 0.777 -4.153 1.00 0.00 H +HETATM 103 H5 UNL 1 -4.113 -3.131 -2.503 1.00 0.00 H +HETATM 104 H6 UNL 1 0.141 0.776 -0.723 1.00 0.00 H +HETATM 105 H7 UNL 1 0.097 -0.961 -1.005 1.00 0.00 H +HETATM 106 H8 UNL 1 0.208 0.281 1.797 1.00 0.00 H +HETATM 107 H9 UNL 1 0.331 -1.430 1.393 1.00 0.00 H +HETATM 108 H10 UNL 1 2.844 -3.852 1.412 1.00 0.00 H +HETATM 109 H11 UNL 1 2.472 -2.650 0.195 1.00 0.00 H +HETATM 110 H12 UNL 1 4.380 -5.407 0.496 1.00 0.00 H +HETATM 111 H13 UNL 1 7.373 -4.207 -2.327 1.00 0.00 H +HETATM 112 H14 UNL 1 5.814 -0.630 0.164 1.00 0.00 H +HETATM 113 H15 UNL 1 6.072 -1.307 -3.148 1.00 0.00 H +HETATM 114 H16 UNL 1 7.659 -1.987 -2.961 1.00 0.00 H +HETATM 115 H17 UNL 1 9.354 -1.055 -1.427 1.00 0.00 H +HETATM 116 H18 UNL 1 8.796 3.027 -0.181 1.00 0.00 H +HETATM 117 H19 UNL 1 6.795 4.216 -1.167 1.00 0.00 H +HETATM 118 H20 UNL 1 5.389 3.353 -1.730 1.00 0.00 H +HETATM 119 H21 UNL 1 1.927 1.955 1.892 1.00 0.00 H +HETATM 120 H22 UNL 1 2.353 2.244 3.544 1.00 0.00 H +HETATM 121 H23 UNL 1 4.269 0.866 4.639 1.00 0.00 H +HETATM 122 H24 UNL 1 4.656 -3.150 3.220 1.00 0.00 H +HETATM 123 H25 UNL 1 3.712 4.102 3.835 1.00 0.00 H +HETATM 124 H26 UNL 1 6.551 5.353 0.862 1.00 0.00 H +HETATM 125 H27 UNL 1 4.126 0.792 0.610 1.00 0.00 H +HETATM 126 H28 UNL 1 4.803 0.360 -1.775 1.00 0.00 H +HETATM 127 H29 UNL 1 -2.415 -3.683 -0.485 1.00 0.00 H +HETATM 128 H30 UNL 1 -2.214 -2.409 0.680 1.00 0.00 H +HETATM 129 H31 UNL 1 -4.387 -5.075 -0.378 1.00 0.00 H +HETATM 130 H32 UNL 1 -7.802 -3.838 1.911 1.00 0.00 H +HETATM 131 H33 UNL 1 -6.249 -0.949 3.406 1.00 0.00 H +HETATM 132 H34 UNL 1 -7.695 -1.878 3.266 1.00 0.00 H +HETATM 133 H35 UNL 1 -7.602 4.014 0.315 1.00 0.00 H +HETATM 134 H36 UNL 1 -6.256 3.588 1.309 1.00 0.00 H +HETATM 135 H37 UNL 1 -7.151 4.715 -1.842 1.00 0.00 H +HETATM 136 H38 UNL 1 -3.456 3.756 -3.819 1.00 0.00 H +HETATM 137 H39 UNL 1 -9.330 2.493 -0.321 1.00 0.00 H +HETATM 138 H40 UNL 1 -9.533 -1.286 1.735 1.00 0.00 H +HETATM 139 H41 UNL 1 -5.216 1.731 1.535 1.00 0.00 H +HETATM 140 H42 UNL 1 -4.984 -0.292 1.595 1.00 0.00 H +CONECT 1 2 99 +CONECT 2 3 3 73 +CONECT 3 4 76 +CONECT 4 5 100 101 +CONECT 5 6 6 10 +CONECT 6 7 102 +CONECT 7 8 8 95 +CONECT 8 9 103 +CONECT 9 10 10 62 +CONECT 10 11 +CONECT 11 12 +CONECT 12 13 104 105 +CONECT 13 14 106 107 +CONECT 14 15 +CONECT 15 16 36 36 +CONECT 16 17 39 39 +CONECT 17 18 108 109 +CONECT 18 19 23 23 +CONECT 19 20 20 110 +CONECT 20 21 58 +CONECT 21 22 22 111 +CONECT 22 23 25 +CONECT 23 24 +CONECT 24 112 +CONECT 25 26 113 114 +CONECT 26 27 27 52 +CONECT 27 28 115 +CONECT 28 29 29 54 +CONECT 29 30 116 +CONECT 30 31 52 52 +CONECT 31 32 117 118 +CONECT 32 33 46 46 +CONECT 33 34 34 51 +CONECT 34 35 44 +CONECT 35 36 119 120 +CONECT 36 37 +CONECT 37 38 38 121 +CONECT 38 39 40 +CONECT 39 122 +CONECT 40 41 41 42 42 +CONECT 40 43 +CONECT 44 45 45 123 +CONECT 45 46 47 +CONECT 46 124 +CONECT 47 48 48 49 49 +CONECT 47 50 +CONECT 51 125 +CONECT 52 53 +CONECT 53 126 +CONECT 54 55 55 56 56 +CONECT 54 57 +CONECT 58 59 59 60 60 +CONECT 58 61 +CONECT 62 63 127 128 +CONECT 63 64 89 89 +CONECT 64 65 65 129 +CONECT 65 66 91 +CONECT 66 67 67 130 +CONECT 67 68 89 +CONECT 68 69 131 132 +CONECT 69 70 70 83 +CONECT 70 71 88 +CONECT 71 72 81 81 +CONECT 72 73 133 134 +CONECT 73 74 74 +CONECT 74 75 135 +CONECT 75 76 76 77 +CONECT 76 136 +CONECT 77 78 78 79 79 +CONECT 77 80 +CONECT 81 82 137 +CONECT 82 83 83 84 +CONECT 83 138 +CONECT 84 85 85 86 86 +CONECT 84 87 +CONECT 88 139 +CONECT 89 90 +CONECT 90 140 +CONECT 91 92 92 93 93 +CONECT 91 94 +CONECT 95 96 96 97 97 +CONECT 95 98 +END diff --git a/structures_3d/XJGGRACHYBHGNX-UHFFFAOYSA-F.sdf b/structures_3d/XJGGRACHYBHGNX-UHFFFAOYSA-F.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d161217d91690e03567f6d598c71c490aa0b6e98 --- /dev/null +++ b/structures_3d/XJGGRACHYBHGNX-UHFFFAOYSA-F.sdf @@ -0,0 +1,295 @@ + + RDKit 3D + +140149 0 0 0 0 0 0 0 0999 V2000 + -4.3268 1.8128 0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6678 2.6158 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7776 2.7482 -1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4670 1.9635 -1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6673 0.4716 -2.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3706 0.0686 -3.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8284 -1.2481 -3.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6451 -2.1467 -2.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9151 -1.7785 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3315 -0.4879 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6310 -0.1139 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1967 -0.1777 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5686 -0.4226 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9898 -0.2914 0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7437 -0.6149 1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3550 -1.8868 2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2292 -2.9323 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4948 -3.2553 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9011 -4.5990 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9500 -4.9232 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6065 -3.9172 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2415 -2.5644 -1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2351 -2.2600 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9624 -0.9426 -0.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8365 -1.5264 -2.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3762 -0.2343 -1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7008 -0.1881 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2134 1.0089 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3863 2.1327 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0633 2.1160 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1673 3.3322 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5057 3.5039 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5099 2.6230 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8783 2.7825 2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7605 1.8642 2.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1327 0.4157 2.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9721 0.0988 3.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4589 -1.2034 4.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1866 -2.1720 3.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5109 -1.6403 5.5250 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5193 -2.5215 4.9139 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9997 -0.3492 6.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5542 -2.2969 6.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2086 3.9189 2.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1455 4.8496 2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8172 4.6247 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4414 6.4037 3.3215 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1190 6.0749 4.7032 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8458 6.7071 3.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4765 7.2989 2.6557 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1359 1.5969 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6044 0.9451 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3584 0.9704 -2.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9953 1.1645 -0.4756 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0448 2.0271 0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4496 -0.2203 -0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4485 1.7984 -1.7139 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4504 -6.6560 -1.1511 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8432 -7.3783 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9132 -6.5876 -1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8741 -6.9450 -2.4636 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8721 -2.7639 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2343 -3.0791 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8709 -4.3172 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1549 -4.5742 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8093 -3.6121 1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1956 -2.3742 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9374 -1.3638 2.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6219 -0.2503 1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9629 0.9531 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5223 1.9377 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8219 3.2468 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8979 3.2990 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2241 4.1487 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3363 4.3315 -2.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1272 3.6291 -2.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7107 5.6162 -4.1572 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4058 5.9124 -4.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2743 6.7021 -3.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6599 4.9525 -5.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8368 1.7351 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5603 0.6113 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9535 -0.4111 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3879 0.6380 0.5761 S 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7574 -0.7796 0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6358 1.5109 -0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6879 1.2197 1.8849 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7333 1.1527 2.1599 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9011 -2.1450 1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2604 -0.9590 1.5599 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8801 -6.2370 0.5657 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7285 -6.3882 1.7455 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7155 -7.1318 0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6099 -6.1627 -0.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7687 -1.7470 -4.9740 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6252 -2.8284 -4.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4633 -0.5175 -5.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6850 -2.1571 -5.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8869 1.0265 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8245 2.3508 -2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9203 2.1487 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6123 0.7775 -4.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1134 -3.1310 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1407 0.7755 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0972 -0.9608 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2075 0.2812 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3308 -1.4303 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8442 -3.8519 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4724 -2.6501 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3799 -5.4074 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3729 -4.2069 -2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8141 -0.6300 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0717 -1.3072 -3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6594 -1.9870 -2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3542 -1.0547 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7957 3.0269 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7945 4.2164 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3889 3.3530 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9274 1.9548 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3532 2.2436 3.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2691 0.8655 4.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6561 -3.1499 3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7117 4.1024 3.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5514 5.3527 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1259 0.7921 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8029 0.3598 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4149 -3.6827 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2140 -2.4090 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3873 -5.0753 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8022 -3.8377 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2486 -0.9491 3.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6955 -1.8784 3.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6024 4.0144 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2563 3.5876 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1509 4.7147 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4557 3.7558 -3.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3299 2.4932 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5332 -1.2865 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2161 1.7309 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9842 -0.2922 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 22 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 38 40 1 0 + 40 41 2 0 + 40 42 2 0 + 40 43 1 0 + 34 44 1 0 + 44 45 2 0 + 45 46 1 0 + 45 47 1 0 + 47 48 2 0 + 47 49 2 0 + 47 50 1 0 + 33 51 1 0 + 30 52 2 0 + 52 53 1 0 + 28 54 1 0 + 54 55 2 0 + 54 56 2 0 + 54 57 1 0 + 20 58 1 0 + 58 59 2 0 + 58 60 2 0 + 58 61 1 0 + 9 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 2 0 + 65 66 1 0 + 66 67 2 0 + 67 68 1 0 + 68 69 1 0 + 69 70 2 0 + 70 71 1 0 + 71 72 1 0 + 72 73 1 0 + 73 74 2 0 + 74 75 1 0 + 75 76 2 0 + 75 77 1 0 + 77 78 2 0 + 77 79 2 0 + 77 80 1 0 + 71 81 2 0 + 81 82 1 0 + 82 83 2 0 + 82 84 1 0 + 84 85 2 0 + 84 86 2 0 + 84 87 1 0 + 70 88 1 0 + 67 89 1 0 + 89 90 1 0 + 65 91 1 0 + 91 92 2 0 + 91 93 2 0 + 91 94 1 0 + 7 95 1 0 + 95 96 2 0 + 95 97 2 0 + 95 98 1 0 + 73 2 1 0 + 76 3 1 0 + 10 5 1 0 + 36 15 2 0 + 89 63 2 0 + 39 16 2 0 + 83 69 1 0 + 23 18 2 0 + 52 26 1 0 + 46 32 2 0 + 1 99 1 0 + 4100 1 0 + 4101 1 0 + 6102 1 0 + 8103 1 0 + 12104 1 0 + 12105 1 0 + 13106 1 0 + 13107 1 0 + 17108 1 0 + 17109 1 0 + 19110 1 0 + 21111 1 0 + 24112 1 0 + 25113 1 0 + 25114 1 0 + 27115 1 0 + 29116 1 0 + 31117 1 0 + 31118 1 0 + 35119 1 0 + 35120 1 0 + 37121 1 0 + 39122 1 0 + 44123 1 0 + 46124 1 0 + 51125 1 0 + 53126 1 0 + 62127 1 0 + 62128 1 0 + 64129 1 0 + 66130 1 0 + 68131 1 0 + 68132 1 0 + 72133 1 0 + 72134 1 0 + 74135 1 0 + 76136 1 0 + 81137 1 0 + 83138 1 0 + 88139 1 0 + 90140 1 0 +M CHG 8 43 -1 50 -1 57 -1 61 -1 80 -1 87 -1 94 -1 98 -1 +M END diff --git a/structures_3d/XJGGRACHYBHGNX-UHFFFAOYSA-F.xyz b/structures_3d/XJGGRACHYBHGNX-UHFFFAOYSA-F.xyz new file mode 100644 index 0000000000000000000000000000000000000000..318ead3b3f1f53602e9a088ce7de4b0f2744982c --- /dev/null +++ b/structures_3d/XJGGRACHYBHGNX-UHFFFAOYSA-F.xyz @@ -0,0 +1,142 @@ +140 + +O -4.326812 1.812800 0.226526 +C -4.667826 2.615827 -0.833777 +C -3.777580 2.748186 -1.922006 +C -2.467021 1.963510 -1.989167 +C -2.667331 0.471643 -2.209154 +C -3.370575 0.068568 -3.370912 +C -3.828370 -1.248080 -3.485156 +C -3.645145 -2.146687 -2.438776 +C -2.915079 -1.778512 -1.281453 +C -2.331478 -0.487915 -1.220841 +O -1.630972 -0.113869 -0.079609 +C -0.196700 -0.177704 -0.295492 +C 0.568626 -0.422623 1.032538 +O 1.989820 -0.291371 0.820150 +C 2.743735 -0.614926 1.938180 +C 3.355046 -1.886775 2.028134 +C 3.229200 -2.932342 0.939093 +C 4.494804 -3.255313 0.149810 +C 4.901146 -4.598987 -0.015652 +C 5.949960 -4.923243 -0.881270 +C 6.606534 -3.917223 -1.609659 +C 6.241500 -2.564388 -1.446936 +C 5.235062 -2.259959 -0.522242 +O 4.962409 -0.942556 -0.241181 +C 6.836522 -1.526374 -2.395109 +C 7.376215 -0.234333 -1.807497 +C 8.700816 -0.188101 -1.339405 +C 9.213438 1.008918 -0.808267 +C 8.386321 2.132745 -0.651038 +C 7.063318 2.116011 -1.122983 +C 6.167284 3.332248 -0.953442 +C 5.505693 3.503897 0.403230 +C 4.509935 2.623005 0.863268 +C 3.878342 2.782491 2.115864 +C 2.760524 1.864164 2.601484 +C 3.132719 0.415694 2.836510 +C 3.972136 0.098776 3.928369 +C 4.458906 -1.203450 4.090852 +C 4.186637 -2.171972 3.132995 +S 5.510901 -1.640307 5.525048 +O 6.519252 -2.521478 4.913927 +O 5.999709 -0.349174 6.016566 +O 4.554243 -2.296919 6.407049 +C 4.208585 3.918872 2.882678 +C 5.145547 4.849574 2.404340 +C 5.817206 4.624657 1.197541 +S 5.441418 6.403698 3.321495 +O 5.119003 6.074888 4.703220 +O 6.845842 6.707143 3.057302 +O 4.476528 7.298864 2.655702 +O 4.135871 1.596900 0.034881 +C 6.604428 0.945126 -1.753407 +O 5.358425 0.970354 -2.322318 +S 10.995310 1.164481 -0.475635 +O 11.044770 2.027116 0.710866 +O 11.449618 -0.220345 -0.305783 +O 11.448461 1.798400 -1.713921 +S 6.450379 -6.656017 -1.151132 +O 5.843152 -7.378250 -0.028816 +O 7.913158 -6.587592 -1.127822 +O 5.874139 -6.944965 -2.463555 +C -2.872121 -2.763903 -0.115524 +C -4.234341 -3.079106 0.492331 +C -4.870871 -4.317248 0.231029 +C -6.154923 -4.574177 0.744722 +C -6.809319 -3.612091 1.519824 +C -6.195640 -2.374218 1.802545 +C -6.937427 -1.363778 2.654807 +C -7.621899 -0.250318 1.883721 +C -6.962895 0.953148 1.577914 +C -7.522341 1.937674 0.750705 +C -6.821935 3.246758 0.431896 +C -5.897873 3.299037 -0.772716 +C -6.224115 4.148728 -1.840716 +C -5.336275 4.331508 -2.916691 +C -4.127161 3.629078 -2.963230 +S -5.710735 5.616158 -4.157212 +O -4.405840 5.912384 -4.765308 +O -6.274342 6.702138 -3.341315 +O -6.659933 4.952535 -5.039911 +C -8.836795 1.735050 0.290264 +C -9.560302 0.611320 0.701729 +C -8.953531 -0.411115 1.453662 +S -11.387883 0.638048 0.576110 +O -11.757436 -0.779647 0.434299 +O -11.635847 1.510864 -0.581109 +O -11.687940 1.219692 1.884861 +O -5.733318 1.152749 2.159887 +C -4.901085 -2.145034 1.290889 +O -4.260380 -0.958966 1.559922 +S -6.880125 -6.237037 0.565661 +O -7.728549 -6.388238 1.745512 +O -5.715485 -7.131849 0.552828 +O -7.609940 -6.162691 -0.707049 +S -4.768713 -1.747038 -4.973996 +O -5.625230 -2.828387 -4.470569 +O -5.463341 -0.517504 -5.379933 +O -3.685035 -2.157064 -5.857570 +H -3.886936 1.026479 -0.147439 +H -1.824537 2.350826 -2.780307 +H -1.920300 2.148743 -1.064973 +H -3.612314 0.777461 -4.152527 +H -4.113446 -3.131020 -2.503093 +H 0.140717 0.775538 -0.722920 +H 0.097231 -0.960786 -1.005287 +H 0.207515 0.281175 1.796994 +H 0.330837 -1.430269 1.392854 +H 2.844157 -3.851928 1.412147 +H 2.472392 -2.650056 0.195304 +H 4.379946 -5.407437 0.495897 +H 7.372931 -4.206941 -2.326916 +H 5.814053 -0.629997 0.163849 +H 6.071712 -1.307240 -3.148455 +H 7.659374 -1.987044 -2.961008 +H 9.354154 -1.054655 -1.426836 +H 8.795654 3.026892 -0.180795 +H 6.794527 4.216437 -1.166723 +H 5.388917 3.352983 -1.730457 +H 1.927436 1.954752 1.892069 +H 2.353217 2.243640 3.544387 +H 4.269089 0.865518 4.639416 +H 4.656107 -3.149918 3.219679 +H 3.711684 4.102351 3.835175 +H 6.551390 5.352734 0.861924 +H 4.125867 0.792086 0.610253 +H 4.802893 0.359761 -1.774821 +H -2.414912 -3.682677 -0.485106 +H -2.213956 -2.408980 0.680360 +H -4.387300 -5.075305 -0.378322 +H -7.802238 -3.837702 1.910691 +H -6.248612 -0.949088 3.406088 +H -7.695456 -1.878388 3.265618 +H -7.602395 4.014414 0.315233 +H -6.256313 3.587563 1.308995 +H -7.150893 4.714676 -1.841765 +H -3.455657 3.755787 -3.819253 +H -9.329869 2.493179 -0.321424 +H -9.533192 -1.286450 1.735389 +H -5.216056 1.730862 1.534892 +H -4.984201 -0.292237 1.595242 diff --git a/structures_3d/XJINZNWPEQMMBV-UHFFFAOYSA-O.pdb b/structures_3d/XJINZNWPEQMMBV-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d6daca80bcf9c64f987271d7fb6402f78037ba77 --- /dev/null +++ b/structures_3d/XJINZNWPEQMMBV-UHFFFAOYSA-O.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 -4.047 0.214 -0.406 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.906 -0.581 0.123 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -1.562 -0.091 -0.318 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.491 -0.987 0.293 1.00 0.00 C +HETATM 5 C4 UNL 1 0.925 -0.640 -0.179 1.00 0.00 C +HETATM 6 C5 UNL 1 1.406 0.730 0.305 1.00 0.00 C +HETATM 7 C6 UNL 1 2.821 1.075 -0.165 1.00 0.00 C +HETATM 8 C7 UNL 1 3.898 0.188 0.439 1.00 0.00 C +HETATM 9 H1 UNL 1 -3.944 1.242 -0.051 1.00 0.00 H +HETATM 10 H2 UNL 1 -4.965 -0.235 -0.021 1.00 0.00 H +HETATM 11 H3 UNL 1 -4.023 0.165 -1.498 1.00 0.00 H +HETATM 12 H4 UNL 1 -2.950 -0.581 1.151 1.00 0.00 H +HETATM 13 H5 UNL 1 -3.024 -1.563 -0.165 1.00 0.00 H +HETATM 14 H6 UNL 1 -1.544 -0.130 -1.411 1.00 0.00 H +HETATM 15 H7 UNL 1 -1.475 0.945 0.023 1.00 0.00 H +HETATM 16 H8 UNL 1 -0.537 -0.933 1.388 1.00 0.00 H +HETATM 17 H9 UNL 1 -0.695 -2.030 0.021 1.00 0.00 H +HETATM 18 H10 UNL 1 1.599 -1.419 0.196 1.00 0.00 H +HETATM 19 H11 UNL 1 0.968 -0.683 -1.274 1.00 0.00 H +HETATM 20 H12 UNL 1 0.733 1.509 -0.070 1.00 0.00 H +HETATM 21 H13 UNL 1 1.362 0.773 1.400 1.00 0.00 H +HETATM 22 H14 UNL 1 2.875 1.022 -1.259 1.00 0.00 H +HETATM 23 H15 UNL 1 3.034 2.115 0.112 1.00 0.00 H +HETATM 24 H16 UNL 1 3.845 0.193 1.533 1.00 0.00 H +HETATM 25 H17 UNL 1 4.889 0.549 0.147 1.00 0.00 H +HETATM 26 H18 UNL 1 3.809 -0.846 0.093 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 12 13 +CONECT 3 4 14 15 +CONECT 4 5 16 17 +CONECT 5 6 18 19 +CONECT 6 7 20 21 +CONECT 7 8 22 23 +CONECT 8 24 25 26 +END diff --git a/structures_3d/XJINZNWPEQMMBV-UHFFFAOYSA-O.sdf b/structures_3d/XJINZNWPEQMMBV-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..49e385fb6e2fd3925938a7a07d60c60abfb27b52 --- /dev/null +++ b/structures_3d/XJINZNWPEQMMBV-UHFFFAOYSA-O.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 25 0 0 0 0 0 0 0 0999 V2000 + -4.0469 0.2142 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9063 -0.5811 0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5624 -0.0908 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4911 -0.9867 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9247 -0.6403 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4057 0.7302 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8213 1.0753 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8982 0.1876 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9436 1.2420 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9648 -0.2352 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0232 0.1645 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9497 -0.5814 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0240 -1.5625 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5444 -0.1304 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4749 0.9448 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5366 -0.9333 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6946 -2.0304 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5989 -1.4187 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9675 -0.6831 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7326 1.5090 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3616 0.7731 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8750 1.0221 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0340 2.1148 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8447 0.1933 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8895 0.5488 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8087 -0.8460 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 8 26 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/XJINZNWPEQMMBV-UHFFFAOYSA-O.xyz b/structures_3d/XJINZNWPEQMMBV-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..04ea39e141f125ea6bcc096677ced3d0dd5eface --- /dev/null +++ b/structures_3d/XJINZNWPEQMMBV-UHFFFAOYSA-O.xyz @@ -0,0 +1,28 @@ +26 + +C -4.046877 0.214178 -0.406470 +N -2.906335 -0.581138 0.122964 +C -1.562364 -0.090827 -0.317707 +C -0.491068 -0.986693 0.292877 +C 0.924745 -0.640279 -0.179120 +C 1.405748 0.730221 0.305282 +C 2.821316 1.075315 -0.165250 +C 3.898165 0.187595 0.439336 +H -3.943597 1.241954 -0.050836 +H -4.964778 -0.235190 -0.021241 +H -4.023194 0.164534 -1.497540 +H -2.949744 -0.581386 1.151461 +H -3.024041 -1.562537 -0.164533 +H -1.544413 -0.130447 -1.411488 +H -1.474867 0.944830 0.022730 +H -0.536565 -0.933271 1.387713 +H -0.694649 -2.030390 0.021265 +H 1.598860 -1.418721 0.195569 +H 0.967536 -0.683058 -1.274144 +H 0.732583 1.509042 -0.070195 +H 1.361623 0.773134 1.400236 +H 2.875020 1.022097 -1.258832 +H 3.033978 2.114841 0.111941 +H 3.844687 0.193344 1.532548 +H 4.889497 0.548846 0.147120 +H 3.808733 -0.845992 0.092997 diff --git a/structures_3d/XJPFPRBARTVWFG-UHFFFAOYSA-R.pdb b/structures_3d/XJPFPRBARTVWFG-UHFFFAOYSA-R.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7bc2b465c6c8eb1d4f72ce62913c8db39a39006d --- /dev/null +++ b/structures_3d/XJPFPRBARTVWFG-UHFFFAOYSA-R.pdb @@ -0,0 +1,273 @@ +HETATM 1 C1 UNL 1 -5.629 8.406 4.894 1.00 0.00 C +HETATM 2 O1 UNL 1 -5.776 7.057 4.471 1.00 0.00 O +HETATM 3 C2 UNL 1 -4.805 6.663 3.508 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.497 6.222 4.170 1.00 0.00 C +HETATM 5 O2 UNL 1 -2.604 5.616 3.231 1.00 0.00 O +HETATM 6 C4 UNL 1 -1.777 6.575 2.553 1.00 0.00 C +HETATM 7 C5 UNL 1 -0.924 5.851 1.505 1.00 0.00 C +HETATM 8 O3 UNL 1 0.219 5.154 2.022 1.00 0.00 O +HETATM 9 C6 UNL 1 -0.033 4.176 3.038 1.00 0.00 C +HETATM 10 C7 UNL 1 -0.928 3.007 2.608 1.00 0.00 C +HETATM 11 O4 UNL 1 -0.201 2.043 1.819 1.00 0.00 O +HETATM 12 C8 UNL 1 -0.437 2.169 0.474 1.00 0.00 C +HETATM 13 C9 UNL 1 -1.678 1.833 -0.101 1.00 0.00 C +HETATM 14 C10 UNL 1 -2.788 1.127 0.661 1.00 0.00 C +HETATM 15 C11 UNL 1 -2.436 -0.266 1.150 1.00 0.00 C +HETATM 16 C12 UNL 1 -2.391 -0.504 2.542 1.00 0.00 C +HETATM 17 C13 UNL 1 -1.997 -1.737 3.053 1.00 0.00 C +HETATM 18 N1 UNL 1 -1.959 -2.077 4.421 1.00 0.00 N +HETATM 19 C14 UNL 1 -2.695 -1.559 5.428 1.00 0.00 C +HETATM 20 N2 UNL 1 -3.380 -0.488 5.464 1.00 0.00 N +HETATM 21 N3 UNL 1 -2.757 -2.337 6.615 1.00 0.00 N1+ +HETATM 22 C15 UNL 1 -1.683 -2.746 2.136 1.00 0.00 C +HETATM 23 C16 UNL 1 -1.694 -2.553 0.748 1.00 0.00 C +HETATM 24 C17 UNL 1 -2.142 -1.320 0.260 1.00 0.00 C +HETATM 25 O5 UNL 1 -2.277 -1.085 -1.084 1.00 0.00 O +HETATM 26 C18 UNL 1 -3.333 -1.862 -1.663 1.00 0.00 C +HETATM 27 C19 UNL 1 -4.438 -0.963 -2.203 1.00 0.00 C +HETATM 28 O6 UNL 1 -5.378 -1.788 -2.883 1.00 0.00 O +HETATM 29 C20 UNL 1 -6.525 -1.056 -3.329 1.00 0.00 C +HETATM 30 C21 UNL 1 -7.421 -1.973 -4.162 1.00 0.00 C +HETATM 31 O7 UNL 1 -6.937 -2.145 -5.501 1.00 0.00 O +HETATM 32 C22 UNL 1 -5.779 -2.972 -5.592 1.00 0.00 C +HETATM 33 C23 UNL 1 -5.623 -3.453 -7.031 1.00 0.00 C +HETATM 34 O8 UNL 1 -4.399 -4.186 -7.169 1.00 0.00 O +HETATM 35 C24 UNL 1 -4.323 -4.799 -8.455 1.00 0.00 C +HETATM 36 C25 UNL 1 -1.154 -3.675 -0.113 1.00 0.00 C +HETATM 37 C26 UNL 1 0.208 -3.434 -0.738 1.00 0.00 C +HETATM 38 C27 UNL 1 0.359 -3.729 -2.109 1.00 0.00 C +HETATM 39 C28 UNL 1 1.576 -3.550 -2.788 1.00 0.00 C +HETATM 40 C29 UNL 1 2.632 -2.989 -2.065 1.00 0.00 C +HETATM 41 C30 UNL 1 2.522 -2.670 -0.691 1.00 0.00 C +HETATM 42 C31 UNL 1 3.725 -2.062 0.009 1.00 0.00 C +HETATM 43 C32 UNL 1 3.558 -0.700 0.669 1.00 0.00 C +HETATM 44 C33 UNL 1 3.014 0.437 0.033 1.00 0.00 C +HETATM 45 C34 UNL 1 2.754 1.611 0.771 1.00 0.00 C +HETATM 46 C35 UNL 1 2.034 2.818 0.193 1.00 0.00 C +HETATM 47 C36 UNL 1 0.632 2.585 -0.338 1.00 0.00 C +HETATM 48 C37 UNL 1 0.387 2.831 -1.701 1.00 0.00 C +HETATM 49 C38 UNL 1 -0.871 2.633 -2.274 1.00 0.00 C +HETATM 50 C39 UNL 1 -1.887 2.116 -1.467 1.00 0.00 C +HETATM 51 N4 UNL 1 -1.089 3.021 -3.614 1.00 0.00 N +HETATM 52 C40 UNL 1 -2.089 3.837 -4.019 1.00 0.00 C +HETATM 53 N5 UNL 1 -3.063 4.383 -3.414 1.00 0.00 N +HETATM 54 N6 UNL 1 -2.155 4.223 -5.376 1.00 0.00 N1+ +HETATM 55 C41 UNL 1 3.236 1.703 2.092 1.00 0.00 C +HETATM 56 C42 UNL 1 3.917 0.645 2.706 1.00 0.00 C +HETATM 57 N7 UNL 1 4.523 0.856 3.964 1.00 0.00 N +HETATM 58 C43 UNL 1 5.748 0.422 4.343 1.00 0.00 C +HETATM 59 N8 UNL 1 6.668 -0.214 3.747 1.00 0.00 N +HETATM 60 N9 UNL 1 6.202 0.703 5.653 1.00 0.00 N1+ +HETATM 61 C44 UNL 1 4.030 -0.559 1.995 1.00 0.00 C +HETATM 62 O9 UNL 1 2.688 0.447 -1.301 1.00 0.00 O +HETATM 63 C45 UNL 1 3.835 0.426 -2.172 1.00 0.00 C +HETATM 64 C46 UNL 1 4.330 1.825 -2.554 1.00 0.00 C +HETATM 65 O10 UNL 1 3.389 2.485 -3.405 1.00 0.00 O +HETATM 66 C47 UNL 1 3.743 3.848 -3.695 1.00 0.00 C +HETATM 67 C48 UNL 1 5.015 4.010 -4.535 1.00 0.00 C +HETATM 68 O11 UNL 1 4.819 3.405 -5.819 1.00 0.00 O +HETATM 69 C49 UNL 1 6.052 3.092 -6.480 1.00 0.00 C +HETATM 70 C50 UNL 1 6.894 4.318 -6.850 1.00 0.00 C +HETATM 71 O12 UNL 1 8.135 3.916 -7.426 1.00 0.00 O +HETATM 72 C51 UNL 1 8.097 3.854 -8.845 1.00 0.00 C +HETATM 73 C52 UNL 1 1.330 -2.990 -0.017 1.00 0.00 C +HETATM 74 O13 UNL 1 1.263 -2.838 1.348 1.00 0.00 O +HETATM 75 C53 UNL 1 1.617 -4.061 2.026 1.00 0.00 C +HETATM 76 C54 UNL 1 1.620 -3.825 3.548 1.00 0.00 C +HETATM 77 O14 UNL 1 0.331 -3.996 4.182 1.00 0.00 O +HETATM 78 C55 UNL 1 0.033 -5.379 4.444 1.00 0.00 C +HETATM 79 C56 UNL 1 -1.327 -5.482 5.154 1.00 0.00 C +HETATM 80 O15 UNL 1 -1.408 -4.689 6.364 1.00 0.00 O +HETATM 81 C57 UNL 1 -0.521 -5.216 7.374 1.00 0.00 C +HETATM 82 C58 UNL 1 -0.908 -4.693 8.756 1.00 0.00 C +HETATM 83 O16 UNL 1 0.151 -4.836 9.691 1.00 0.00 O +HETATM 84 C59 UNL 1 0.287 -6.162 10.195 1.00 0.00 C +HETATM 85 N10 UNL 1 1.665 -3.995 -4.128 1.00 0.00 N +HETATM 86 C60 UNL 1 2.769 -4.110 -4.913 1.00 0.00 C +HETATM 87 N11 UNL 1 3.953 -3.692 -4.709 1.00 0.00 N +HETATM 88 N12 UNL 1 2.605 -4.808 -6.145 1.00 0.00 N1+ +HETATM 89 H1 UNL 1 -5.699 9.086 4.041 1.00 0.00 H +HETATM 90 H2 UNL 1 -6.437 8.640 5.588 1.00 0.00 H +HETATM 91 H3 UNL 1 -4.675 8.549 5.410 1.00 0.00 H +HETATM 92 H4 UNL 1 -4.640 7.454 2.766 1.00 0.00 H +HETATM 93 H5 UNL 1 -5.220 5.812 2.953 1.00 0.00 H +HETATM 94 H6 UNL 1 -3.727 5.465 4.929 1.00 0.00 H +HETATM 95 H7 UNL 1 -3.007 7.048 4.700 1.00 0.00 H +HETATM 96 H8 UNL 1 -2.419 7.305 2.049 1.00 0.00 H +HETATM 97 H9 UNL 1 -1.137 7.080 3.283 1.00 0.00 H +HETATM 98 H10 UNL 1 -0.519 6.600 0.815 1.00 0.00 H +HETATM 99 H11 UNL 1 -1.528 5.161 0.908 1.00 0.00 H +HETATM 100 H12 UNL 1 0.949 3.786 3.327 1.00 0.00 H +HETATM 101 H13 UNL 1 -0.436 4.675 3.925 1.00 0.00 H +HETATM 102 H14 UNL 1 -1.243 2.472 3.511 1.00 0.00 H +HETATM 103 H15 UNL 1 -1.833 3.364 2.111 1.00 0.00 H +HETATM 104 H16 UNL 1 -3.112 1.757 1.496 1.00 0.00 H +HETATM 105 H17 UNL 1 -3.686 1.042 0.037 1.00 0.00 H +HETATM 106 H18 UNL 1 -2.632 0.313 3.217 1.00 0.00 H +HETATM 107 H19 UNL 1 -1.295 -2.829 4.589 1.00 0.00 H +HETATM 108 H20 UNL 1 -3.884 -0.286 6.329 1.00 0.00 H +HETATM 109 H21 UNL 1 -2.275 -1.856 7.374 1.00 0.00 H +HETATM 110 H22 UNL 1 -3.739 -2.495 6.853 1.00 0.00 H +HETATM 111 H23 UNL 1 -2.321 -3.253 6.457 1.00 0.00 H +HETATM 112 H24 UNL 1 -1.396 -3.727 2.503 1.00 0.00 H +HETATM 113 H25 UNL 1 -3.780 -2.590 -0.970 1.00 0.00 H +HETATM 114 H26 UNL 1 -2.903 -2.441 -2.489 1.00 0.00 H +HETATM 115 H27 UNL 1 -4.924 -0.429 -1.380 1.00 0.00 H +HETATM 116 H28 UNL 1 -4.020 -0.223 -2.894 1.00 0.00 H +HETATM 117 H29 UNL 1 -6.198 -0.198 -3.925 1.00 0.00 H +HETATM 118 H30 UNL 1 -7.074 -0.706 -2.448 1.00 0.00 H +HETATM 119 H31 UNL 1 -8.408 -1.511 -4.254 1.00 0.00 H +HETATM 120 H32 UNL 1 -7.550 -2.954 -3.688 1.00 0.00 H +HETATM 121 H33 UNL 1 -5.854 -3.839 -4.925 1.00 0.00 H +HETATM 122 H34 UNL 1 -4.891 -2.398 -5.304 1.00 0.00 H +HETATM 123 H35 UNL 1 -5.614 -2.594 -7.715 1.00 0.00 H +HETATM 124 H36 UNL 1 -6.480 -4.083 -7.299 1.00 0.00 H +HETATM 125 H37 UNL 1 -5.131 -5.526 -8.580 1.00 0.00 H +HETATM 126 H38 UNL 1 -3.368 -5.325 -8.527 1.00 0.00 H +HETATM 127 H39 UNL 1 -4.368 -4.042 -9.244 1.00 0.00 H +HETATM 128 H40 UNL 1 -1.895 -3.910 -0.883 1.00 0.00 H +HETATM 129 H41 UNL 1 -1.090 -4.605 0.467 1.00 0.00 H +HETATM 130 H42 UNL 1 -0.502 -4.126 -2.645 1.00 0.00 H +HETATM 131 H43 UNL 1 3.581 -2.781 -2.556 1.00 0.00 H +HETATM 132 H44 UNL 1 4.575 -1.997 -0.680 1.00 0.00 H +HETATM 133 H45 UNL 1 4.052 -2.796 0.756 1.00 0.00 H +HETATM 134 H46 UNL 1 1.973 3.617 0.942 1.00 0.00 H +HETATM 135 H47 UNL 1 2.671 3.241 -0.594 1.00 0.00 H +HETATM 136 H48 UNL 1 1.205 3.197 -2.316 1.00 0.00 H +HETATM 137 H49 UNL 1 -2.851 1.872 -1.910 1.00 0.00 H +HETATM 138 H50 UNL 1 -0.236 2.976 -4.165 1.00 0.00 H +HETATM 139 H51 UNL 1 -3.036 4.156 -2.411 1.00 0.00 H +HETATM 140 H52 UNL 1 -3.053 4.722 -5.419 1.00 0.00 H +HETATM 141 H53 UNL 1 -1.423 4.889 -5.613 1.00 0.00 H +HETATM 142 H54 UNL 1 -2.198 3.423 -6.002 1.00 0.00 H +HETATM 143 H55 UNL 1 3.094 2.637 2.631 1.00 0.00 H +HETATM 144 H56 UNL 1 4.092 1.621 4.475 1.00 0.00 H +HETATM 145 H57 UNL 1 6.413 -0.382 2.765 1.00 0.00 H +HETATM 146 H58 UNL 1 7.065 0.147 5.718 1.00 0.00 H +HETATM 147 H59 UNL 1 6.466 1.683 5.753 1.00 0.00 H +HETATM 148 H60 UNL 1 5.549 0.388 6.368 1.00 0.00 H +HETATM 149 H61 UNL 1 4.479 -1.426 2.477 1.00 0.00 H +HETATM 150 H62 UNL 1 3.522 -0.104 -3.077 1.00 0.00 H +HETATM 151 H63 UNL 1 4.671 -0.127 -1.734 1.00 0.00 H +HETATM 152 H64 UNL 1 5.274 1.707 -3.096 1.00 0.00 H +HETATM 153 H65 UNL 1 4.506 2.430 -1.660 1.00 0.00 H +HETATM 154 H66 UNL 1 3.827 4.401 -2.753 1.00 0.00 H +HETATM 155 H67 UNL 1 2.894 4.265 -4.249 1.00 0.00 H +HETATM 156 H68 UNL 1 5.875 3.563 -4.026 1.00 0.00 H +HETATM 157 H69 UNL 1 5.209 5.078 -4.679 1.00 0.00 H +HETATM 158 H70 UNL 1 5.793 2.542 -7.392 1.00 0.00 H +HETATM 159 H71 UNL 1 6.632 2.392 -5.865 1.00 0.00 H +HETATM 160 H72 UNL 1 7.143 4.880 -5.944 1.00 0.00 H +HETATM 161 H73 UNL 1 6.342 5.005 -7.501 1.00 0.00 H +HETATM 162 H74 UNL 1 7.905 4.845 -9.265 1.00 0.00 H +HETATM 163 H75 UNL 1 7.334 3.146 -9.184 1.00 0.00 H +HETATM 164 H76 UNL 1 9.070 3.511 -9.200 1.00 0.00 H +HETATM 165 H77 UNL 1 0.916 -4.856 1.752 1.00 0.00 H +HETATM 166 H78 UNL 1 2.630 -4.354 1.722 1.00 0.00 H +HETATM 167 H79 UNL 1 1.930 -2.796 3.757 1.00 0.00 H +HETATM 168 H80 UNL 1 2.340 -4.494 4.031 1.00 0.00 H +HETATM 169 H81 UNL 1 -0.014 -5.933 3.500 1.00 0.00 H +HETATM 170 H82 UNL 1 0.825 -5.806 5.067 1.00 0.00 H +HETATM 171 H83 UNL 1 -1.576 -6.524 5.381 1.00 0.00 H +HETATM 172 H84 UNL 1 -2.111 -5.098 4.491 1.00 0.00 H +HETATM 173 H85 UNL 1 0.504 -4.906 7.142 1.00 0.00 H +HETATM 174 H86 UNL 1 -0.554 -6.312 7.378 1.00 0.00 H +HETATM 175 H87 UNL 1 -1.828 -5.167 9.117 1.00 0.00 H +HETATM 176 H88 UNL 1 -1.125 -3.621 8.687 1.00 0.00 H +HETATM 177 H89 UNL 1 0.575 -6.850 9.394 1.00 0.00 H +HETATM 178 H90 UNL 1 1.079 -6.162 10.949 1.00 0.00 H +HETATM 179 H91 UNL 1 -0.643 -6.496 10.664 1.00 0.00 H +HETATM 180 H92 UNL 1 0.766 -4.305 -4.475 1.00 0.00 H +HETATM 181 H93 UNL 1 4.651 -3.867 -5.436 1.00 0.00 H +HETATM 182 H94 UNL 1 2.523 -4.139 -6.916 1.00 0.00 H +HETATM 183 H95 UNL 1 3.428 -5.399 -6.297 1.00 0.00 H +HETATM 184 H96 UNL 1 1.789 -5.421 -6.121 1.00 0.00 H +CONECT 1 2 89 90 91 +CONECT 2 3 +CONECT 3 4 92 93 +CONECT 4 5 94 95 +CONECT 5 6 +CONECT 6 7 96 97 +CONECT 7 8 98 99 +CONECT 8 9 +CONECT 9 10 100 101 +CONECT 10 11 102 103 +CONECT 11 12 +CONECT 12 13 13 47 +CONECT 13 14 50 +CONECT 14 15 104 105 +CONECT 15 16 24 24 +CONECT 16 17 17 106 +CONECT 17 18 22 +CONECT 18 19 107 +CONECT 19 20 20 21 +CONECT 20 108 +CONECT 21 109 110 111 +CONECT 22 23 23 112 +CONECT 23 24 36 +CONECT 24 25 +CONECT 25 26 +CONECT 26 27 113 114 +CONECT 27 28 115 116 +CONECT 28 29 +CONECT 29 30 117 118 +CONECT 30 31 119 120 +CONECT 31 32 +CONECT 32 33 121 122 +CONECT 33 34 123 124 +CONECT 34 35 +CONECT 35 125 126 127 +CONECT 36 37 128 129 +CONECT 37 38 73 73 +CONECT 38 39 39 130 +CONECT 39 40 85 +CONECT 40 41 41 131 +CONECT 41 42 73 +CONECT 42 43 132 133 +CONECT 43 44 61 61 +CONECT 44 45 45 62 +CONECT 45 46 55 +CONECT 46 47 134 135 +CONECT 47 48 48 +CONECT 48 49 136 +CONECT 49 50 50 51 +CONECT 50 137 +CONECT 51 52 138 +CONECT 52 53 53 54 +CONECT 53 139 +CONECT 54 140 141 142 +CONECT 55 56 56 143 +CONECT 56 57 61 +CONECT 57 58 144 +CONECT 58 59 59 60 +CONECT 59 145 +CONECT 60 146 147 148 +CONECT 61 149 +CONECT 62 63 +CONECT 63 64 150 151 +CONECT 64 65 152 153 +CONECT 65 66 +CONECT 66 67 154 155 +CONECT 67 68 156 157 +CONECT 68 69 +CONECT 69 70 158 159 +CONECT 70 71 160 161 +CONECT 71 72 +CONECT 72 162 163 164 +CONECT 73 74 +CONECT 74 75 +CONECT 75 76 165 166 +CONECT 76 77 167 168 +CONECT 77 78 +CONECT 78 79 169 170 +CONECT 79 80 171 172 +CONECT 80 81 +CONECT 81 82 173 174 +CONECT 82 83 175 176 +CONECT 83 84 +CONECT 84 177 178 179 +CONECT 85 86 180 +CONECT 86 87 87 88 +CONECT 87 181 +CONECT 88 182 183 184 +END diff --git a/structures_3d/XJPFPRBARTVWFG-UHFFFAOYSA-R.sdf b/structures_3d/XJPFPRBARTVWFG-UHFFFAOYSA-R.sdf new file mode 100644 index 0000000000000000000000000000000000000000..04ae52811c6f2c3a024d5418e7268590ca19657e --- /dev/null +++ b/structures_3d/XJPFPRBARTVWFG-UHFFFAOYSA-R.sdf @@ -0,0 +1,378 @@ + + RDKit 3D + +184188 0 0 0 0 0 0 0 0999 V2000 + -5.6291 8.4059 4.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7764 7.0573 4.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8046 6.6629 3.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4968 6.2220 4.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6037 5.6165 3.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7774 6.5749 2.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9235 5.8514 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2188 5.1541 2.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0326 4.1762 3.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9277 3.0071 2.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2012 2.0430 1.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4368 2.1691 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6783 1.8333 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7885 1.1265 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4359 -0.2659 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3914 -0.5038 2.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9968 -1.7367 3.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9591 -2.0772 4.4209 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6947 -1.5595 5.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3799 -0.4879 5.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7565 -2.3371 6.6148 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6835 -2.7462 2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6941 -2.5534 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1423 -1.3202 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2775 -1.0853 -1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3327 -1.8625 -1.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4376 -0.9629 -2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3780 -1.7879 -2.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5253 -1.0558 -3.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4212 -1.9734 -4.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9372 -2.1452 -5.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7789 -2.9721 -5.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6226 -3.4532 -7.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3991 -4.1857 -7.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3231 -4.7990 -8.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1544 -3.6754 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2076 -3.4338 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3591 -3.7294 -2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5755 -3.5500 -2.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6318 -2.9889 -2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5224 -2.6699 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7251 -2.0618 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5577 -0.6996 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0139 0.4372 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7544 1.6113 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0339 2.8179 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6319 2.5849 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3874 2.8312 -1.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8708 2.6328 -2.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8871 2.1157 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0895 3.0210 -3.6138 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0885 3.8368 -4.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0634 4.3825 -3.4144 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1550 4.2227 -5.3759 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2359 1.7028 2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9165 0.6446 2.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5231 0.8559 3.9636 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7477 0.4222 4.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6681 -0.2141 3.7467 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2023 0.7030 5.6533 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0296 -0.5594 1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6878 0.4467 -1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8349 0.4259 -2.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3300 1.8246 -2.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3891 2.4852 -3.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7434 3.8479 -3.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0152 4.0100 -4.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8188 3.4046 -5.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0520 3.0922 -6.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8941 4.3179 -6.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1352 3.9157 -7.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0969 3.8541 -8.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3295 -2.9897 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2627 -2.8380 1.3483 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6168 -4.0610 2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6199 -3.8247 3.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3307 -3.9958 4.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0325 -5.3788 4.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3274 -5.4818 5.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4084 -4.6890 6.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5206 -5.2161 7.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9080 -4.6927 8.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1507 -4.8360 9.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2874 -6.1624 10.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6648 -3.9954 -4.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7691 -4.1102 -4.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9526 -3.6923 -4.7093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6055 -4.8081 -6.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6992 9.0863 4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4373 8.6402 5.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6753 8.5486 5.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6396 7.4535 2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2205 5.8121 2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7266 5.4646 4.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0067 7.0476 4.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4190 7.3052 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1366 7.0797 3.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5190 6.6001 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5279 5.1614 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9490 3.7862 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4359 4.6751 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2431 2.4716 3.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8335 3.3636 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1122 1.7570 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6863 1.0423 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6317 0.3130 3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2949 -2.8286 4.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8840 -0.2856 6.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2748 -1.8563 7.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7394 -2.4953 6.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3211 -3.2530 6.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3963 -3.7266 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7797 -2.5896 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9030 -2.4408 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9241 -0.4287 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0198 -0.2229 -2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1983 -0.1981 -3.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0740 -0.7056 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4083 -1.5111 -4.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5498 -2.9536 -3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8538 -3.8395 -4.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8914 -2.3983 -5.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6144 -2.5939 -7.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4801 -4.0825 -7.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1308 -5.5265 -8.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3677 -5.3254 -8.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3676 -4.0417 -9.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8953 -3.9096 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0897 -4.6049 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5015 -4.1264 -2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5807 -2.7810 -2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5749 -1.9974 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0524 -2.7960 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9732 3.6175 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6710 3.2411 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2052 3.1970 -2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8512 1.8719 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2364 2.9756 -4.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0360 4.1564 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0527 4.7218 -5.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4229 4.8892 -5.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1983 3.4229 -6.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0936 2.6370 2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0921 1.6205 4.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4128 -0.3823 2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0645 0.1471 5.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4656 1.6827 5.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5487 0.3883 6.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4794 -1.4259 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5216 -0.1045 -3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6705 -0.1271 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2743 1.7066 -3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5059 2.4304 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8265 4.4011 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8943 4.2645 -4.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8746 3.5628 -4.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2090 5.0783 -4.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7928 2.5419 -7.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6320 2.3923 -5.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1429 4.8797 -5.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3424 5.0052 -7.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9049 4.8451 -9.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3339 3.1461 -9.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0703 3.5106 -9.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9158 -4.8557 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6297 -4.3539 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9297 -2.7961 3.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3401 -4.4937 4.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0140 -5.9329 3.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8245 -5.8061 5.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5761 -6.5237 5.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1111 -5.0979 4.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5043 -4.9061 7.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5540 -6.3118 7.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8285 -5.1667 9.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1253 -3.6213 8.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5750 -6.8501 9.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0794 -6.1620 10.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6431 -6.4964 10.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7664 -4.3049 -4.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6510 -3.8665 -5.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5231 -4.1390 -6.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4277 -5.3992 -6.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7889 -5.4212 -6.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 3 + 19 21 1 0 + 17 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 23 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 2 0 + 45 46 1 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 49 50 2 0 + 49 51 1 0 + 51 52 1 0 + 52 53 2 3 + 52 54 1 0 + 45 55 1 0 + 55 56 2 0 + 56 57 1 0 + 57 58 1 0 + 58 59 2 3 + 58 60 1 0 + 56 61 1 0 + 44 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 41 73 1 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 1 0 + 82 83 1 0 + 83 84 1 0 + 39 85 1 0 + 85 86 1 0 + 86 87 2 3 + 86 88 1 0 + 47 12 1 0 + 50 13 1 0 + 24 15 2 0 + 73 37 2 0 + 61 43 2 0 + 1 89 1 0 + 1 90 1 0 + 1 91 1 0 + 3 92 1 0 + 3 93 1 0 + 4 94 1 0 + 4 95 1 0 + 6 96 1 0 + 6 97 1 0 + 7 98 1 0 + 7 99 1 0 + 9100 1 0 + 9101 1 0 + 10102 1 0 + 10103 1 0 + 14104 1 0 + 14105 1 0 + 16106 1 0 + 18107 1 0 + 20108 1 0 + 21109 1 0 + 21110 1 0 + 21111 1 0 + 22112 1 0 + 26113 1 0 + 26114 1 0 + 27115 1 0 + 27116 1 0 + 29117 1 0 + 29118 1 0 + 30119 1 0 + 30120 1 0 + 32121 1 0 + 32122 1 0 + 33123 1 0 + 33124 1 0 + 35125 1 0 + 35126 1 0 + 35127 1 0 + 36128 1 0 + 36129 1 0 + 38130 1 0 + 40131 1 0 + 42132 1 0 + 42133 1 0 + 46134 1 0 + 46135 1 0 + 48136 1 0 + 50137 1 0 + 51138 1 0 + 53139 1 0 + 54140 1 0 + 54141 1 0 + 54142 1 0 + 55143 1 0 + 57144 1 0 + 59145 1 0 + 60146 1 0 + 60147 1 0 + 60148 1 0 + 61149 1 0 + 63150 1 0 + 63151 1 0 + 64152 1 0 + 64153 1 0 + 66154 1 0 + 66155 1 0 + 67156 1 0 + 67157 1 0 + 69158 1 0 + 69159 1 0 + 70160 1 0 + 70161 1 0 + 72162 1 0 + 72163 1 0 + 72164 1 0 + 75165 1 0 + 75166 1 0 + 76167 1 0 + 76168 1 0 + 78169 1 0 + 78170 1 0 + 79171 1 0 + 79172 1 0 + 81173 1 0 + 81174 1 0 + 82175 1 0 + 82176 1 0 + 84177 1 0 + 84178 1 0 + 84179 1 0 + 85180 1 0 + 87181 1 0 + 88182 1 0 + 88183 1 0 + 88184 1 0 +M CHG 4 21 1 54 1 60 1 88 1 +M END diff --git a/structures_3d/XJPFPRBARTVWFG-UHFFFAOYSA-R.xyz b/structures_3d/XJPFPRBARTVWFG-UHFFFAOYSA-R.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0826f587ac566d20eb231b8a7c5b42eb8dee4eb6 --- /dev/null +++ b/structures_3d/XJPFPRBARTVWFG-UHFFFAOYSA-R.xyz @@ -0,0 +1,186 @@ +184 + +C -5.629145 8.405941 4.894314 +O -5.776433 7.057293 4.471334 +C -4.804644 6.662898 3.507505 +C -3.496819 6.221986 4.170111 +O -2.603730 5.616459 3.230797 +C -1.777385 6.574947 2.553285 +C -0.923546 5.851445 1.505214 +O 0.218817 5.154088 2.022308 +C -0.032648 4.176187 3.038086 +C -0.927679 3.007107 2.608239 +O -0.201228 2.043034 1.819410 +C -0.436772 2.169096 0.473545 +C -1.678304 1.833327 -0.100698 +C -2.788463 1.126549 0.660610 +C -2.435942 -0.265901 1.149616 +C -2.391354 -0.503818 2.542036 +C -1.996769 -1.736689 3.052947 +N -1.959139 -2.077179 4.420928 +C -2.694714 -1.559494 5.427608 +N -3.379887 -0.487881 5.463994 +N -2.756501 -2.337107 6.614788 +C -1.683488 -2.746160 2.135833 +C -1.694099 -2.553368 0.747593 +C -2.142307 -1.320208 0.260172 +O -2.277464 -1.085325 -1.084359 +C -3.332712 -1.862492 -1.662658 +C -4.437555 -0.962882 -2.203041 +O -5.378007 -1.787933 -2.883098 +C -6.525252 -1.055849 -3.328722 +C -7.421222 -1.973370 -4.161843 +O -6.937223 -2.145230 -5.500955 +C -5.778950 -2.972085 -5.591849 +C -5.622597 -3.453163 -7.031228 +O -4.399127 -4.185690 -7.168945 +C -4.323137 -4.799029 -8.454781 +C -1.154399 -3.675373 -0.112659 +C 0.207638 -3.433829 -0.738262 +C 0.359111 -3.729422 -2.108977 +C 1.575515 -3.549955 -2.787940 +C 2.631838 -2.988907 -2.064912 +C 2.522436 -2.669918 -0.691391 +C 3.725074 -2.061838 0.008670 +C 3.557712 -0.699577 0.668530 +C 3.013936 0.437227 0.033386 +C 2.754400 1.611251 0.770971 +C 2.033879 2.817871 0.193051 +C 0.631920 2.584853 -0.337882 +C 0.387439 2.831189 -1.701168 +C -0.870843 2.632787 -2.273995 +C -1.887101 2.115653 -1.467106 +N -1.089482 3.020996 -3.613829 +C -2.088546 3.836800 -4.018628 +N -3.063372 4.382510 -3.414371 +N -2.155045 4.222710 -5.375896 +C 3.235897 1.702835 2.091744 +C 3.916502 0.644578 2.705524 +N 4.523074 0.855850 3.963560 +C 5.747672 0.422162 4.343047 +N 6.668099 -0.214107 3.746664 +N 6.202322 0.702997 5.653321 +C 4.029614 -0.559351 1.994949 +O 2.687759 0.446699 -1.300784 +C 3.834923 0.425853 -2.171550 +C 4.329983 1.824618 -2.553602 +O 3.389131 2.485209 -3.405338 +C 3.743441 3.847944 -3.694799 +C 5.015203 4.010017 -4.535414 +O 4.818820 3.404577 -5.818664 +C 6.052001 3.092235 -6.479855 +C 6.894109 4.317912 -6.849763 +O 8.135229 3.915700 -7.426028 +C 8.096860 3.854119 -8.845408 +C 1.329526 -2.989726 -0.016628 +O 1.262737 -2.837952 1.348343 +C 1.616833 -4.061010 2.025592 +C 1.619913 -3.824703 3.547767 +O 0.330718 -3.995843 4.182093 +C 0.032547 -5.378814 4.443812 +C -1.327379 -5.481763 5.153664 +O -1.408386 -4.688976 6.364128 +C -0.520622 -5.216077 7.374300 +C -0.908045 -4.692744 8.755796 +O 0.150719 -4.836001 9.691285 +C 0.287358 -6.162386 10.194702 +N 1.664755 -3.995379 -4.128225 +C 2.769119 -4.110172 -4.913064 +N 3.952579 -3.692332 -4.709271 +N 2.605462 -4.808053 -6.145449 +H -5.699202 9.086306 4.040969 +H -6.437275 8.640194 5.588188 +H -4.675285 8.548608 5.409935 +H -4.639553 7.453517 2.766333 +H -5.220477 5.812060 2.953251 +H -3.726643 5.464573 4.928568 +H -3.006698 7.047558 4.699990 +H -2.418980 7.305231 2.048822 +H -1.136618 7.079748 3.282638 +H -0.519049 6.600100 0.815291 +H -1.527939 5.161434 0.907748 +H 0.948972 3.786231 3.326960 +H -0.435914 4.675146 3.925108 +H -1.243084 2.471558 3.510587 +H -1.833463 3.363619 2.111224 +H -3.112177 1.756982 1.496090 +H -3.686348 1.042278 0.036888 +H -2.631666 0.312980 3.217377 +H -1.294860 -2.828605 4.588621 +H -3.884050 -0.285566 6.328610 +H -2.274842 -1.856314 7.373688 +H -3.739351 -2.495295 6.852982 +H -2.321131 -3.253001 6.457124 +H -1.396293 -3.726582 2.503115 +H -3.779743 -2.589648 -0.970461 +H -2.902983 -2.440837 -2.488704 +H -4.924116 -0.428672 -1.379967 +H -4.019837 -0.222875 -2.894009 +H -6.198317 -0.198092 -3.925225 +H -7.074018 -0.705644 -2.448102 +H -8.408293 -1.511102 -4.253575 +H -7.549842 -2.953605 -3.687704 +H -5.853779 -3.839467 -4.925465 +H -4.891361 -2.398337 -5.304318 +H -5.614402 -2.593932 -7.714543 +H -6.480118 -4.082525 -7.299335 +H -5.130773 -5.526494 -8.579693 +H -3.367656 -5.325421 -8.527249 +H -4.367590 -4.041707 -9.243643 +H -1.895251 -3.909634 -0.883244 +H -1.089684 -4.604925 0.467266 +H -0.501527 -4.126395 -2.645480 +H 3.580664 -2.780953 -2.556421 +H 4.574884 -1.997411 -0.680350 +H 4.052370 -2.795955 0.756179 +H 1.973171 3.617463 0.942075 +H 2.671045 3.241098 -0.593714 +H 1.205202 3.196981 -2.316311 +H -2.851182 1.871922 -1.910155 +H -0.236370 2.975613 -4.165109 +H -3.036018 4.156390 -2.410793 +H -3.052728 4.721759 -5.419177 +H -1.422950 4.889227 -5.613187 +H -2.198260 3.422874 -6.002404 +H 3.093563 2.637037 2.630648 +H 4.092081 1.620508 4.475160 +H 6.412817 -0.382310 2.764883 +H 7.064532 0.147109 5.718353 +H 6.465591 1.682680 5.753474 +H 5.548697 0.388295 6.367657 +H 4.479375 -1.425930 2.476598 +H 3.521647 -0.104455 -3.076756 +H 4.670524 -0.127141 -1.734261 +H 5.274299 1.706561 -3.095803 +H 4.505854 2.430408 -1.659529 +H 3.826550 4.401086 -2.753290 +H 2.894331 4.264547 -4.248740 +H 5.874638 3.562820 -4.025808 +H 5.209015 5.078255 -4.678774 +H 5.792753 2.541887 -7.391639 +H 6.632034 2.392280 -5.865196 +H 7.142896 4.879679 -5.943681 +H 6.342426 5.005194 -7.500991 +H 7.904924 4.845136 -9.265188 +H 7.333882 3.146060 -9.183851 +H 9.070276 3.510582 -9.200440 +H 0.915776 -4.855733 1.752189 +H 2.629654 -4.353940 1.722452 +H 1.929719 -2.796136 3.757029 +H 2.340111 -4.493735 4.030797 +H -0.014013 -5.932898 3.499904 +H 0.824540 -5.806065 5.067412 +H -1.576122 -6.523670 5.381144 +H -2.111134 -5.097936 4.491330 +H 0.504288 -4.906068 7.141519 +H -0.553957 -6.311802 7.378147 +H -1.828455 -5.166679 9.117287 +H -1.125295 -3.621314 8.686630 +H 0.574998 -6.850110 9.394185 +H 1.079449 -6.162005 10.949042 +H -0.643078 -6.496352 10.663882 +H 0.766367 -4.304862 -4.475123 +H 4.650954 -3.866540 -5.436314 +H 2.523115 -4.138962 -6.915599 +H 3.427706 -5.399173 -6.297105 +H 1.788901 -5.421218 -6.121055 diff --git a/structures_3d/XJWSAJYUBXQQDR-UHFFFAOYSA-M.pdb b/structures_3d/XJWSAJYUBXQQDR-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ee578fb6ad885d45092f74142dbd3d7e44ab7688 --- /dev/null +++ b/structures_3d/XJWSAJYUBXQQDR-UHFFFAOYSA-M.pdb @@ -0,0 +1,68 @@ +HETATM 1 C1 UNL 1 -6.730 0.801 0.940 1.00 0.00 C +HETATM 2 C2 UNL 1 -6.639 0.030 -0.368 1.00 0.00 C +HETATM 3 C3 UNL 1 -5.201 -0.280 -0.794 1.00 0.00 C +HETATM 4 C4 UNL 1 -4.480 -1.230 0.165 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.122 -1.707 -0.360 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.098 -0.609 -0.667 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.730 0.238 0.554 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.709 1.339 0.247 1.00 0.00 C +HETATM 9 C9 UNL 1 0.646 0.874 -0.299 1.00 0.00 C +HETATM 10 C10 UNL 1 1.394 -0.066 0.649 1.00 0.00 C +HETATM 11 C11 UNL 1 2.755 -0.524 0.105 1.00 0.00 C +HETATM 12 C12 UNL 1 3.767 0.619 0.009 1.00 0.00 C +HETATM 13 N1 UNL 1 5.176 0.164 -0.422 1.00 0.00 N1+ +HETATM 14 C13 UNL 1 5.798 -0.783 0.598 1.00 0.00 C +HETATM 15 C14 UNL 1 5.154 -0.502 -1.793 1.00 0.00 C +HETATM 16 C15 UNL 1 6.060 1.413 -0.512 1.00 0.00 C +HETATM 17 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 18 H1 UNL 1 -6.139 1.721 0.896 1.00 0.00 H +HETATM 19 H2 UNL 1 -7.770 1.075 1.142 1.00 0.00 H +HETATM 20 H3 UNL 1 -6.376 0.201 1.784 1.00 0.00 H +HETATM 21 H4 UNL 1 -7.213 -0.900 -0.285 1.00 0.00 H +HETATM 22 H5 UNL 1 -7.114 0.626 -1.157 1.00 0.00 H +HETATM 23 H6 UNL 1 -5.229 -0.731 -1.794 1.00 0.00 H +HETATM 24 H7 UNL 1 -4.645 0.660 -0.884 1.00 0.00 H +HETATM 25 H8 UNL 1 -4.350 -0.757 1.143 1.00 0.00 H +HETATM 26 H9 UNL 1 -5.108 -2.115 0.332 1.00 0.00 H +HETATM 27 H10 UNL 1 -3.283 -2.292 -1.275 1.00 0.00 H +HETATM 28 H11 UNL 1 -2.691 -2.399 0.374 1.00 0.00 H +HETATM 29 H12 UNL 1 -2.468 0.038 -1.471 1.00 0.00 H +HETATM 30 H13 UNL 1 -1.199 -1.101 -1.055 1.00 0.00 H +HETATM 31 H14 UNL 1 -2.629 0.728 0.945 1.00 0.00 H +HETATM 32 H15 UNL 1 -1.358 -0.408 1.357 1.00 0.00 H +HETATM 33 H16 UNL 1 -0.539 1.916 1.165 1.00 0.00 H +HETATM 34 H17 UNL 1 -1.150 2.037 -0.476 1.00 0.00 H +HETATM 35 H18 UNL 1 1.249 1.771 -0.479 1.00 0.00 H +HETATM 36 H19 UNL 1 0.513 0.392 -1.274 1.00 0.00 H +HETATM 37 H20 UNL 1 0.791 -0.964 0.824 1.00 0.00 H +HETATM 38 H21 UNL 1 1.532 0.419 1.623 1.00 0.00 H +HETATM 39 H22 UNL 1 2.602 -0.990 -0.874 1.00 0.00 H +HETATM 40 H23 UNL 1 3.127 -1.303 0.778 1.00 0.00 H +HETATM 41 H24 UNL 1 3.880 1.117 0.979 1.00 0.00 H +HETATM 42 H25 UNL 1 3.446 1.362 -0.729 1.00 0.00 H +HETATM 43 H26 UNL 1 5.743 -0.314 1.584 1.00 0.00 H +HETATM 44 H27 UNL 1 6.841 -0.958 0.315 1.00 0.00 H +HETATM 45 H28 UNL 1 5.253 -1.730 0.585 1.00 0.00 H +HETATM 46 H29 UNL 1 4.653 0.169 -2.496 1.00 0.00 H +HETATM 47 H30 UNL 1 4.623 -1.454 -1.717 1.00 0.00 H +HETATM 48 H31 UNL 1 6.187 -0.682 -2.106 1.00 0.00 H +HETATM 49 H32 UNL 1 5.628 2.090 -1.255 1.00 0.00 H +HETATM 50 H33 UNL 1 6.086 1.889 0.473 1.00 0.00 H +HETATM 51 H34 UNL 1 7.066 1.108 -0.815 1.00 0.00 H +CONECT 1 2 18 19 20 +CONECT 2 3 21 22 +CONECT 3 4 23 24 +CONECT 4 5 25 26 +CONECT 5 6 27 28 +CONECT 6 7 29 30 +CONECT 7 8 31 32 +CONECT 8 9 33 34 +CONECT 9 10 35 36 +CONECT 10 11 37 38 +CONECT 11 12 39 40 +CONECT 12 13 41 42 +CONECT 13 14 15 16 +CONECT 14 43 44 45 +CONECT 15 46 47 48 +CONECT 16 49 50 51 +END diff --git a/structures_3d/XJWSAJYUBXQQDR-UHFFFAOYSA-M.sdf b/structures_3d/XJWSAJYUBXQQDR-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8da5cc29f9e7b9b4c4d3f87fdeb74cd507f31fc3 --- /dev/null +++ b/structures_3d/XJWSAJYUBXQQDR-UHFFFAOYSA-M.sdf @@ -0,0 +1,106 @@ + + RDKit 3D + + 51 49 0 0 0 0 0 0 0 0999 V2000 + -6.7298 0.8007 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6388 0.0304 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2015 -0.2797 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4805 -1.2303 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1221 -1.7072 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0978 -0.6088 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7298 0.2377 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 1.3392 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6456 0.8742 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3943 -0.0659 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7547 -0.5239 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7674 0.6193 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1762 0.1641 -0.4224 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7980 -0.7829 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1543 -0.5022 -1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0600 1.4135 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1388 1.7209 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7701 1.0754 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3761 0.2013 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2130 -0.8997 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1136 0.6261 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2294 -0.7307 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6450 0.6602 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3501 -0.7569 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1078 -2.1150 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2834 -2.2919 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6908 -2.3994 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4679 0.0375 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1990 -1.1012 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6290 0.7279 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3582 -0.4081 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5393 1.9163 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1504 2.0367 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2491 1.7710 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5135 0.3924 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7913 -0.9642 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5319 0.4193 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6020 -0.9899 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1266 -1.3031 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8802 1.1171 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4465 1.3624 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7430 -0.3139 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8407 -0.9580 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2527 -1.7295 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6528 0.1688 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6229 -1.4541 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1874 -0.6821 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6278 2.0900 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0859 1.8888 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0660 1.1079 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 1 0 + 13 16 1 0 + 1 18 1 0 + 1 19 1 0 + 1 20 1 0 + 2 21 1 0 + 2 22 1 0 + 3 23 1 0 + 3 24 1 0 + 4 25 1 0 + 4 26 1 0 + 5 27 1 0 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 8 33 1 0 + 8 34 1 0 + 9 35 1 0 + 9 36 1 0 + 10 37 1 0 + 10 38 1 0 + 11 39 1 0 + 11 40 1 0 + 12 41 1 0 + 12 42 1 0 + 14 43 1 0 + 14 44 1 0 + 14 45 1 0 + 15 46 1 0 + 15 47 1 0 + 15 48 1 0 + 16 49 1 0 + 16 50 1 0 + 16 51 1 0 +M CHG 2 13 1 17 -1 +M END diff --git a/structures_3d/XJWSAJYUBXQQDR-UHFFFAOYSA-M.xyz b/structures_3d/XJWSAJYUBXQQDR-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..912cd3897ec907ed60dbd8b43103f174a28011c6 --- /dev/null +++ b/structures_3d/XJWSAJYUBXQQDR-UHFFFAOYSA-M.xyz @@ -0,0 +1,53 @@ +51 + +C -6.729822 0.800663 0.940021 +C -6.638787 0.030372 -0.368289 +C -5.201463 -0.279746 -0.794156 +C -4.480490 -1.230333 0.164656 +C -3.122055 -1.707240 -0.360431 +C -2.097805 -0.608769 -0.666666 +C -1.729773 0.237735 0.553880 +C -0.708962 1.339198 0.247396 +C 0.645641 0.874151 -0.298555 +C 1.394340 -0.065944 0.649489 +C 2.754700 -0.523902 0.105046 +C 3.767360 0.619252 0.008999 +N 5.176247 0.164061 -0.422414 +C 5.798016 -0.782855 0.597836 +C 5.154298 -0.502210 -1.792957 +C 6.059979 1.413456 -0.511882 +Br 0.000000 0.000000 0.000000 +H -6.138790 1.720913 0.896406 +H -7.770081 1.075404 1.142239 +H -6.376078 0.201274 1.783929 +H -7.213029 -0.899652 -0.285118 +H -7.113568 0.626089 -1.157076 +H -5.229449 -0.730742 -1.793666 +H -4.645047 0.660193 -0.884039 +H -4.350112 -0.756917 1.143384 +H -5.107762 -2.114969 0.331806 +H -3.283420 -2.291913 -1.274868 +H -2.690813 -2.399404 0.373650 +H -2.467880 0.037502 -1.470564 +H -1.199010 -1.101197 -1.055340 +H -2.628974 0.727878 0.944650 +H -1.358213 -0.408093 1.357277 +H -0.539297 1.916270 1.165171 +H -1.150383 2.036689 -0.475660 +H 1.249124 1.770973 -0.479036 +H 0.513472 0.392376 -1.273785 +H 0.791350 -0.964224 0.824187 +H 1.531853 0.419305 1.623270 +H 2.602021 -0.989875 -0.874348 +H 3.126619 -1.303093 0.778076 +H 3.880239 1.117147 0.979394 +H 3.446494 1.362353 -0.729004 +H 5.743016 -0.313898 1.584350 +H 6.840744 -0.958021 0.315419 +H 5.252719 -1.729505 0.585403 +H 4.652769 0.168824 -2.496118 +H 4.622926 -1.454147 -1.716900 +H 6.187356 -0.682131 -2.106033 +H 5.627828 2.089961 -1.255255 +H 6.085912 1.888847 0.473167 +H 7.066039 1.107893 -0.814710 diff --git a/structures_3d/XKRFYHLGVUSROY-UHFFFAOYSA-N.pdb b/structures_3d/XKRFYHLGVUSROY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..927146c454e391c23d7fa6493312560427ae7f47 --- /dev/null +++ b/structures_3d/XKRFYHLGVUSROY-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 AR1 UNL 1 0.000 0.000 0.000 1.00 0.00 AR +END diff --git a/structures_3d/XKRFYHLGVUSROY-UHFFFAOYSA-N.sdf b/structures_3d/XKRFYHLGVUSROY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4bd8882695f4feaa4009351d091875b257b2d605 --- /dev/null +++ b/structures_3d/XKRFYHLGVUSROY-UHFFFAOYSA-N.sdf @@ -0,0 +1,6 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Ar 0 0 0 0 0 15 0 0 0 0 0 0 +M END diff --git a/structures_3d/XKRFYHLGVUSROY-UHFFFAOYSA-N.xyz b/structures_3d/XKRFYHLGVUSROY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fe0bbc1ecabfb9184e9d709b69a77b302d32bb2c --- /dev/null +++ b/structures_3d/XKRFYHLGVUSROY-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Ar 0.000000 0.000000 0.000000 diff --git a/structures_3d/XKUKSGPZAADMRA-UHFFFAOYSA-N.pdb b/structures_3d/XKUKSGPZAADMRA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..812c94339e3390bec1a93ef6718d1184f4ef23f8 --- /dev/null +++ b/structures_3d/XKUKSGPZAADMRA-UHFFFAOYSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 -3.870 -0.143 1.161 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.478 0.476 1.342 1.00 0.00 C +HETATM 3 O1 UNL 1 -2.249 1.352 2.171 1.00 0.00 O +HETATM 4 N1 UNL 1 -1.515 -0.042 0.514 1.00 0.00 N +HETATM 5 C3 UNL 1 -0.124 0.323 0.629 1.00 0.00 C +HETATM 6 C4 UNL 1 0.699 -0.303 -0.496 1.00 0.00 C +HETATM 7 O2 UNL 1 0.243 -1.124 -1.290 1.00 0.00 O +HETATM 8 N2 UNL 1 2.007 0.115 -0.531 1.00 0.00 N +HETATM 9 C5 UNL 1 2.935 -0.373 -1.537 1.00 0.00 C +HETATM 10 C6 UNL 1 4.311 0.258 -1.397 1.00 0.00 C +HETATM 11 O3 UNL 1 5.282 0.035 -2.101 1.00 0.00 O +HETATM 12 O4 UNL 1 4.401 1.145 -0.378 1.00 0.00 O +HETATM 13 N3 UNL 1 -3.932 -1.008 -0.035 1.00 0.00 N +HETATM 14 H1 UNL 1 -4.602 0.665 1.066 1.00 0.00 H +HETATM 15 H2 UNL 1 -4.095 -0.738 2.051 1.00 0.00 H +HETATM 16 H3 UNL 1 -1.770 -0.874 -0.020 1.00 0.00 H +HETATM 17 H4 UNL 1 0.249 -0.038 1.593 1.00 0.00 H +HETATM 18 H5 UNL 1 -0.039 1.414 0.592 1.00 0.00 H +HETATM 19 H6 UNL 1 2.354 0.812 0.122 1.00 0.00 H +HETATM 20 H7 UNL 1 2.529 -0.132 -2.523 1.00 0.00 H +HETATM 21 H8 UNL 1 3.025 -1.457 -1.419 1.00 0.00 H +HETATM 22 H9 UNL 1 5.332 1.454 -0.425 1.00 0.00 H +HETATM 23 H10 UNL 1 -4.872 -1.399 -0.100 1.00 0.00 H +HETATM 24 H11 UNL 1 -3.823 -0.417 -0.862 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 3 4 +CONECT 4 5 16 +CONECT 5 6 17 18 +CONECT 6 7 7 8 +CONECT 8 9 19 +CONECT 9 10 20 21 +CONECT 10 11 11 12 +CONECT 12 22 +CONECT 13 23 24 +END diff --git a/structures_3d/XKUKSGPZAADMRA-UHFFFAOYSA-N.sdf b/structures_3d/XKUKSGPZAADMRA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f2fea09a96661335fab1555834916345e3988c1d --- /dev/null +++ b/structures_3d/XKUKSGPZAADMRA-UHFFFAOYSA-N.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 24 23 0 0 0 0 0 0 0 0999 V2000 + -3.8699 -0.1430 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4782 0.4756 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2489 1.3524 2.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5154 -0.0422 0.5136 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1238 0.3229 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6989 -0.3033 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2427 -1.1236 -1.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0071 0.1150 -0.5305 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9355 -0.3732 -1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3111 0.2583 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2823 0.0345 -2.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4010 1.1450 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9323 -1.0079 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6016 0.6650 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0947 -0.7381 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7699 -0.8741 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2495 -0.0377 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0389 1.4137 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3544 0.8119 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5291 -0.1322 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0250 -1.4571 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3317 1.4545 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8720 -1.3992 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8230 -0.4172 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 8 19 1 0 + 9 20 1 0 + 9 21 1 0 + 12 22 1 0 + 13 23 1 0 + 13 24 1 0 +M END diff --git a/structures_3d/XKUKSGPZAADMRA-UHFFFAOYSA-N.xyz b/structures_3d/XKUKSGPZAADMRA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1811f02742ff1ed680f2603763ca080e6ae575d7 --- /dev/null +++ b/structures_3d/XKUKSGPZAADMRA-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -3.869926 -0.142995 1.161184 +C -2.478243 0.475558 1.342103 +O -2.248904 1.352379 2.170872 +N -1.515360 -0.042240 0.513572 +C -0.123763 0.322907 0.628866 +C 0.698917 -0.303334 -0.496172 +O 0.242733 -1.123554 -1.289545 +N 2.007056 0.115015 -0.530527 +C 2.935500 -0.373218 -1.536743 +C 4.311136 0.258278 -1.397369 +O 5.282333 0.034508 -2.101402 +O 4.401016 1.145014 -0.378031 +N -3.932262 -1.007932 -0.034864 +H -4.601570 0.665042 1.066311 +H -4.094653 -0.738057 2.051283 +H -1.769903 -0.874097 -0.019923 +H 0.249484 -0.037675 1.592715 +H -0.038871 1.413712 0.591632 +H 2.354374 0.811862 0.121888 +H 2.529136 -0.132170 -2.523422 +H 3.025000 -1.457098 -1.419325 +H 5.331695 1.454467 -0.425445 +H -4.871973 -1.399188 -0.100292 +H -3.822953 -0.417184 -0.861672 diff --git a/structures_3d/XKXHCNPAFAXVRZ-UHFFFAOYSA-N.pdb b/structures_3d/XKXHCNPAFAXVRZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a96e4fd2475de89c138721ac624da789132c2233 --- /dev/null +++ b/structures_3d/XKXHCNPAFAXVRZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,29 @@ +HETATM 1 C1 UNL 1 0.876 1.993 1.144 1.00 0.00 C +HETATM 2 C2 UNL 1 0.795 0.711 1.684 1.00 0.00 C +HETATM 3 C3 UNL 1 0.483 -0.390 0.916 1.00 0.00 C +HETATM 4 C4 UNL 1 0.244 -0.203 -0.433 1.00 0.00 C +HETATM 5 C5 UNL 1 0.323 1.067 -0.972 1.00 0.00 C +HETATM 6 C6 UNL 1 0.634 2.146 -0.195 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.102 -1.328 -1.350 1.00 0.00 C +HETATM 8 N1 UNL 1 -1.541 -1.514 -1.398 1.00 0.00 N +HETATM 9 CL1 UNL 1 -2.250 2.373 -0.871 1.00 0.00 CL +HETATM 10 H1 UNL 1 1.120 2.844 1.748 1.00 0.00 H +HETATM 11 H2 UNL 1 0.989 0.583 2.760 1.00 0.00 H +HETATM 12 H3 UNL 1 0.419 -1.400 1.340 1.00 0.00 H +HETATM 13 H4 UNL 1 0.130 1.195 -2.043 1.00 0.00 H +HETATM 14 H5 UNL 1 0.683 3.109 -0.661 1.00 0.00 H +HETATM 15 H6 UNL 1 0.281 -1.083 -2.346 1.00 0.00 H +HETATM 16 H7 UNL 1 0.403 -2.275 -1.024 1.00 0.00 H +HETATM 17 H8 UNL 1 -2.003 -0.587 -1.467 1.00 0.00 H +HETATM 18 H9 UNL 1 -1.925 -2.102 -0.647 1.00 0.00 H +HETATM 19 H10 UNL 1 -1.199 3.010 -0.271 1.00 0.00 H +CONECT 1 2 2 6 10 +CONECT 2 3 11 +CONECT 3 4 4 12 +CONECT 4 5 7 +CONECT 5 6 6 13 +CONECT 6 14 +CONECT 7 8 15 16 +CONECT 8 17 18 +CONECT 9 19 +END diff --git a/structures_3d/XKXHCNPAFAXVRZ-UHFFFAOYSA-N.sdf b/structures_3d/XKXHCNPAFAXVRZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2e26ef7b63f831c1d1c948efedf525bae0e87b9c --- /dev/null +++ b/structures_3d/XKXHCNPAFAXVRZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 19 18 0 0 0 0 0 0 0 0999 V2000 + 0.8759 1.9927 1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7953 0.7111 1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4827 -0.3895 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2436 -0.2029 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3229 1.0673 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6339 2.1464 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1019 -1.3281 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5412 -1.5136 -1.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2505 2.3732 -0.8707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1195 2.8443 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9890 0.5834 2.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4188 -1.4003 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1301 1.1954 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6827 3.1092 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2814 -1.0830 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4026 -2.2747 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0034 -0.5874 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9254 -2.1019 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1987 3.0102 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 6 1 1 0 + 1 10 1 0 + 2 11 1 0 + 3 12 1 0 + 5 13 1 0 + 6 14 1 0 + 7 15 1 0 + 7 16 1 0 + 8 17 1 0 + 8 18 1 0 + 9 19 1 0 +M END diff --git a/structures_3d/XKXHCNPAFAXVRZ-UHFFFAOYSA-N.xyz b/structures_3d/XKXHCNPAFAXVRZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8e02efc781c5ff2625ab95a6fb112a43d8d60f95 --- /dev/null +++ b/structures_3d/XKXHCNPAFAXVRZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C 0.875912 1.992699 1.144380 +C 0.795294 0.711127 1.684491 +C 0.482711 -0.389543 0.915928 +C 0.243640 -0.202931 -0.432927 +C 0.322871 1.067312 -0.971685 +C 0.633944 2.146428 -0.194825 +C -0.101930 -1.328061 -1.350351 +N -1.541161 -1.513627 -1.398022 +Cl -2.250478 2.373158 -0.870673 +H 1.119515 2.844339 1.747921 +H 0.989019 0.583426 2.760211 +H 0.418847 -1.400309 1.340343 +H 0.130135 1.195393 -2.042786 +H 0.682656 3.109211 -0.660645 +H 0.281449 -1.082983 -2.346125 +H 0.402552 -2.274667 -1.024311 +H -2.003364 -0.587438 -1.466607 +H -1.925360 -2.101901 -0.646569 +H -1.198686 3.010175 -0.271387 diff --git a/structures_3d/XLJKHNWPARRRJB-UHFFFAOYSA-N.pdb b/structures_3d/XLJKHNWPARRRJB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b2bf6ac712830432b342d43ad581ec45f2cd2422 --- /dev/null +++ b/structures_3d/XLJKHNWPARRRJB-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 CO1 UNL 1 0.000 0.000 0.000 1.00 0.00 CO2+ +END diff --git a/structures_3d/XLJKHNWPARRRJB-UHFFFAOYSA-N.sdf b/structures_3d/XLJKHNWPARRRJB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4881beeb41e5972df6d773b67a57beb898cd9bf2 --- /dev/null +++ b/structures_3d/XLJKHNWPARRRJB-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Co 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 2 +M END diff --git a/structures_3d/XLJKHNWPARRRJB-UHFFFAOYSA-N.xyz b/structures_3d/XLJKHNWPARRRJB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..65474d1f00b90229ffd25f221fa8471d47601a77 --- /dev/null +++ b/structures_3d/XLJKHNWPARRRJB-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Co 0.000000 0.000000 0.000000 diff --git a/structures_3d/XMBWDFGMSWQBCA-UHFFFAOYSA-M.pdb b/structures_3d/XMBWDFGMSWQBCA-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7b1c9bd1fd208451280f042e9605fe16814dfa17 --- /dev/null +++ b/structures_3d/XMBWDFGMSWQBCA-UHFFFAOYSA-M.pdb @@ -0,0 +1,2 @@ +HETATM 1 I1 UNL 1 0.000 0.000 0.000 1.00 0.00 I1- +END diff --git a/structures_3d/XMBWDFGMSWQBCA-UHFFFAOYSA-M.sdf b/structures_3d/XMBWDFGMSWQBCA-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..77c05cb0da7dcfc29fc0e6c8030a79e65d7dff9a --- /dev/null +++ b/structures_3d/XMBWDFGMSWQBCA-UHFFFAOYSA-M.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 +M CHG 1 1 -1 +M END diff --git a/structures_3d/XMBWDFGMSWQBCA-UHFFFAOYSA-M.xyz b/structures_3d/XMBWDFGMSWQBCA-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7382d27861bbb9e7827d431d05fde532a4c0d765 --- /dev/null +++ b/structures_3d/XMBWDFGMSWQBCA-UHFFFAOYSA-M.xyz @@ -0,0 +1,3 @@ +1 + +I 0.000000 0.000000 0.000000 diff --git a/structures_3d/XMIIGOLPHOKFCH-UHFFFAOYSA-N.pdb b/structures_3d/XMIIGOLPHOKFCH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1aad1df6431de015dd35cc4d03dd39206cbb10f8 --- /dev/null +++ b/structures_3d/XMIIGOLPHOKFCH-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 -3.137 -0.199 -1.178 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.718 0.863 -0.378 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.358 1.063 -0.139 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.403 0.204 -0.703 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.835 -0.863 -1.501 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.197 -1.062 -1.737 1.00 0.00 C +HETATM 7 C7 UNL 1 1.066 0.407 -0.426 1.00 0.00 C +HETATM 8 C8 UNL 1 1.475 -0.201 0.912 1.00 0.00 C +HETATM 9 C9 UNL 1 2.940 0.009 1.170 1.00 0.00 C +HETATM 10 O1 UNL 1 3.737 0.613 0.475 1.00 0.00 O +HETATM 11 O2 UNL 1 3.335 -0.559 2.326 1.00 0.00 O +HETATM 12 H1 UNL 1 -4.196 -0.355 -1.363 1.00 0.00 H +HETATM 13 H2 UNL 1 -3.452 1.532 0.065 1.00 0.00 H +HETATM 14 H3 UNL 1 -1.046 1.891 0.495 1.00 0.00 H +HETATM 15 H4 UNL 1 -0.114 -1.546 -1.944 1.00 0.00 H +HETATM 16 H5 UNL 1 -2.523 -1.892 -2.357 1.00 0.00 H +HETATM 17 H6 UNL 1 1.291 1.481 -0.446 1.00 0.00 H +HETATM 18 H7 UNL 1 1.659 -0.031 -1.239 1.00 0.00 H +HETATM 19 H8 UNL 1 1.271 -1.277 0.918 1.00 0.00 H +HETATM 20 H9 UNL 1 0.916 0.268 1.728 1.00 0.00 H +HETATM 21 H10 UNL 1 4.290 -0.347 2.385 1.00 0.00 H +CONECT 1 2 2 6 12 +CONECT 2 3 13 +CONECT 3 4 4 14 +CONECT 4 5 7 +CONECT 5 6 6 15 +CONECT 6 16 +CONECT 7 8 17 18 +CONECT 8 9 19 20 +CONECT 9 10 10 11 +CONECT 11 21 +END diff --git a/structures_3d/XMIIGOLPHOKFCH-UHFFFAOYSA-N.sdf b/structures_3d/XMIIGOLPHOKFCH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..67f0f13b2774659a14d76868131959c79e355f12 --- /dev/null +++ b/structures_3d/XMIIGOLPHOKFCH-UHFFFAOYSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -3.1369 -0.1986 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7179 0.8628 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3575 1.0632 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4033 0.2041 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8355 -0.8633 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1967 -1.0620 -1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0656 0.4069 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4755 -0.2007 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9398 0.0087 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7373 0.6132 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3346 -0.5588 2.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1964 -0.3551 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4518 1.5320 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0457 1.8912 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1143 -1.5461 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5233 -1.8922 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2911 1.4809 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6586 -0.0305 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2714 -1.2770 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9156 0.2680 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2898 -0.3467 2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 6 1 1 0 + 1 12 1 0 + 2 13 1 0 + 3 14 1 0 + 5 15 1 0 + 6 16 1 0 + 7 17 1 0 + 7 18 1 0 + 8 19 1 0 + 8 20 1 0 + 11 21 1 0 +M END diff --git a/structures_3d/XMIIGOLPHOKFCH-UHFFFAOYSA-N.xyz b/structures_3d/XMIIGOLPHOKFCH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a03eb6f84b68e45ede347ac243c51b42bfc458c6 --- /dev/null +++ b/structures_3d/XMIIGOLPHOKFCH-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C -3.136901 -0.198560 -1.178179 +C -2.717925 0.862799 -0.378146 +C -1.357528 1.063162 -0.139375 +C -0.403274 0.204067 -0.703351 +C -0.835485 -0.863289 -1.500623 +C -2.196698 -1.061951 -1.737326 +C 1.065596 0.406864 -0.426158 +C 1.475457 -0.200674 0.911522 +C 2.939799 0.008749 1.169769 +O 3.737347 0.613198 0.475121 +O 3.334570 -0.558819 2.326295 +H -4.196379 -0.355147 -1.362744 +H -3.451790 1.532017 0.064903 +H -1.045731 1.891216 0.495146 +H -0.114266 -1.546096 -1.944379 +H -2.523289 -1.892175 -2.357021 +H 1.291095 1.480904 -0.445603 +H 1.658643 -0.030508 -1.238867 +H 1.271406 -1.277050 0.918364 +H 0.915594 0.268016 1.728023 +H 4.289758 -0.346724 2.384821 diff --git a/structures_3d/XMTHDAOOBCZCFF-UHFFFAOYSA-O.pdb b/structures_3d/XMTHDAOOBCZCFF-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b28e9d56ac5e264afc3329d7240dc0463e3bc3fc --- /dev/null +++ b/structures_3d/XMTHDAOOBCZCFF-UHFFFAOYSA-O.pdb @@ -0,0 +1,40 @@ +HETATM 1 O1 UNL 1 4.355 -2.198 0.078 1.00 0.00 O +HETATM 2 C1 UNL 1 3.810 -0.978 0.190 1.00 0.00 C +HETATM 3 O2 UNL 1 4.481 0.019 0.382 1.00 0.00 O +HETATM 4 C2 UNL 1 2.322 -1.011 0.044 1.00 0.00 C +HETATM 5 C3 UNL 1 1.788 0.402 0.193 1.00 0.00 C +HETATM 6 N1 UNL 1 0.311 0.391 0.043 1.00 0.00 N1+ +HETATM 7 C4 UNL 1 -0.237 0.570 -1.181 1.00 0.00 C +HETATM 8 C5 UNL 1 -1.620 0.570 -1.352 1.00 0.00 C +HETATM 9 C6 UNL 1 -2.228 0.801 -2.704 1.00 0.00 C +HETATM 10 C7 UNL 1 -2.432 0.406 -0.231 1.00 0.00 C +HETATM 11 C8 UNL 1 -1.859 0.208 1.026 1.00 0.00 C +HETATM 12 C9 UNL 1 -0.470 0.219 1.135 1.00 0.00 C +HETATM 13 C10 UNL 1 -2.719 0.046 2.245 1.00 0.00 C +HETATM 14 H1 UNL 1 5.327 -2.084 0.181 1.00 0.00 H +HETATM 15 H2 UNL 1 2.069 -1.414 -0.942 1.00 0.00 H +HETATM 16 H3 UNL 1 1.901 -1.665 0.814 1.00 0.00 H +HETATM 17 H4 UNL 1 2.196 1.081 -0.565 1.00 0.00 H +HETATM 18 H5 UNL 1 2.021 0.832 1.175 1.00 0.00 H +HETATM 19 H6 UNL 1 0.444 0.713 -2.015 1.00 0.00 H +HETATM 20 H7 UNL 1 -1.522 0.550 -3.502 1.00 0.00 H +HETATM 21 H8 UNL 1 -3.113 0.170 -2.841 1.00 0.00 H +HETATM 22 H9 UNL 1 -2.518 1.851 -2.809 1.00 0.00 H +HETATM 23 H10 UNL 1 -3.517 0.427 -0.338 1.00 0.00 H +HETATM 24 H11 UNL 1 0.030 0.090 2.091 1.00 0.00 H +HETATM 25 H12 UNL 1 -3.699 -0.367 1.983 1.00 0.00 H +HETATM 26 H13 UNL 1 -2.255 -0.644 2.957 1.00 0.00 H +HETATM 27 H14 UNL 1 -2.865 1.015 2.733 1.00 0.00 H +CONECT 1 2 14 +CONECT 2 3 3 4 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 7 12 +CONECT 7 8 19 +CONECT 8 9 10 10 +CONECT 9 20 21 22 +CONECT 10 11 23 +CONECT 11 12 12 13 +CONECT 12 24 +CONECT 13 25 26 27 +END diff --git a/structures_3d/XMTHDAOOBCZCFF-UHFFFAOYSA-O.sdf b/structures_3d/XMTHDAOOBCZCFF-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bd9e8624218e3ae7ac9730766d0a7b85ad4adc46 --- /dev/null +++ b/structures_3d/XMTHDAOOBCZCFF-UHFFFAOYSA-O.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 27 27 0 0 0 0 0 0 0 0999 V2000 + 4.3549 -2.1980 0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8097 -0.9780 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4813 0.0189 0.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3219 -1.0109 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7881 0.4018 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3112 0.3914 0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2372 0.5704 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6198 0.5704 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2284 0.8006 -2.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4316 0.4056 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8592 0.2085 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4705 0.2189 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7189 0.0463 2.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3266 -2.0842 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0691 -1.4142 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9008 -1.6652 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1955 1.0810 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0206 0.8325 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4442 0.7126 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5217 0.5500 -3.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1128 0.1697 -2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5182 1.8505 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5172 0.4269 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0302 0.0902 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6987 -0.3672 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2547 -0.6441 2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8650 1.0152 2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 12 6 1 0 + 1 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 7 19 1 0 + 9 20 1 0 + 9 21 1 0 + 9 22 1 0 + 10 23 1 0 + 12 24 1 0 + 13 25 1 0 + 13 26 1 0 + 13 27 1 0 +M CHG 1 6 1 +M END diff --git a/structures_3d/XMTHDAOOBCZCFF-UHFFFAOYSA-O.xyz b/structures_3d/XMTHDAOOBCZCFF-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8a1b30a5b3c40dc37f4b6c3001baa38769944aca --- /dev/null +++ b/structures_3d/XMTHDAOOBCZCFF-UHFFFAOYSA-O.xyz @@ -0,0 +1,29 @@ +27 + +O 4.354869 -2.197970 0.078088 +C 3.809723 -0.977986 0.189553 +O 4.481258 0.018949 0.382275 +C 2.321900 -1.010920 0.043780 +C 1.788142 0.401795 0.193496 +N 0.311174 0.391445 0.043379 +C -0.237250 0.570408 -1.181031 +C -1.619772 0.570409 -1.352015 +C -2.228409 0.800641 -2.703792 +C -2.431627 0.405637 -0.230526 +C -1.859219 0.208460 1.025621 +C -0.470476 0.218876 1.134915 +C -2.718889 0.046348 2.244763 +H 5.326556 -2.084154 0.180594 +H 2.069093 -1.414166 -0.942202 +H 1.900792 -1.665227 0.814201 +H 2.195509 1.080976 -0.565021 +H 2.020613 0.832481 1.174584 +H 0.444249 0.712577 -2.015351 +H -1.521726 0.549999 -3.502011 +H -3.112850 0.169718 -2.841303 +H -2.518240 1.850548 -2.809245 +H -3.517241 0.426929 -0.337852 +H 0.030213 0.090232 2.090978 +H -3.698689 -0.367175 1.982922 +H -2.254697 -0.644070 2.957107 +H -2.865005 1.015241 2.733471 diff --git a/structures_3d/XMVQMBLTFKAIOX-UHFFFAOYSA-N.pdb b/structures_3d/XMVQMBLTFKAIOX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ae62da8a9c94e52afdb130ac5f6b760a53903e6 --- /dev/null +++ b/structures_3d/XMVQMBLTFKAIOX-UHFFFAOYSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 -0.691 -0.991 0.497 1.00 0.00 C +HETATM 2 C2 UNL 1 0.722 -1.072 -0.097 1.00 0.00 C +HETATM 3 C3 UNL 1 1.630 0.110 0.264 1.00 0.00 C +HETATM 4 C4 UNL 1 3.059 -0.138 -0.224 1.00 0.00 C +HETATM 5 N1 UNL 1 3.943 0.971 0.206 1.00 0.00 N1+ +HETATM 6 C5 UNL 1 -1.632 -0.025 -0.232 1.00 0.00 C +HETATM 7 C6 UNL 1 -3.055 -0.138 0.318 1.00 0.00 C +HETATM 8 N2 UNL 1 -3.969 0.738 -0.452 1.00 0.00 N1+ +HETATM 9 H1 UNL 1 -0.635 -0.728 1.560 1.00 0.00 H +HETATM 10 H2 UNL 1 -1.127 -1.997 0.448 1.00 0.00 H +HETATM 11 H3 UNL 1 1.188 -1.991 0.282 1.00 0.00 H +HETATM 12 H4 UNL 1 0.663 -1.179 -1.187 1.00 0.00 H +HETATM 13 H5 UNL 1 1.238 1.032 -0.180 1.00 0.00 H +HETATM 14 H6 UNL 1 1.633 0.249 1.352 1.00 0.00 H +HETATM 15 H7 UNL 1 3.479 -1.055 0.200 1.00 0.00 H +HETATM 16 H8 UNL 1 3.111 -0.183 -1.316 1.00 0.00 H +HETATM 17 H9 UNL 1 4.910 0.810 -0.114 1.00 0.00 H +HETATM 18 H10 UNL 1 3.655 1.881 -0.176 1.00 0.00 H +HETATM 19 H11 UNL 1 3.989 1.058 1.231 1.00 0.00 H +HETATM 20 H12 UNL 1 -1.633 -0.256 -1.305 1.00 0.00 H +HETATM 21 H13 UNL 1 -1.269 1.004 -0.123 1.00 0.00 H +HETATM 22 H14 UNL 1 -3.111 0.182 1.363 1.00 0.00 H +HETATM 23 H15 UNL 1 -3.446 -1.156 0.225 1.00 0.00 H +HETATM 24 H16 UNL 1 -3.709 1.731 -0.396 1.00 0.00 H +HETATM 25 H17 UNL 1 -4.932 0.664 -0.092 1.00 0.00 H +HETATM 26 H18 UNL 1 -4.012 0.478 -1.447 1.00 0.00 H +CONECT 1 2 6 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 17 18 19 +CONECT 6 7 20 21 +CONECT 7 8 22 23 +CONECT 8 24 25 26 +END diff --git a/structures_3d/XMVQMBLTFKAIOX-UHFFFAOYSA-N.sdf b/structures_3d/XMVQMBLTFKAIOX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a10048ad3cc72e3c040e6e33e213425de1342d88 --- /dev/null +++ b/structures_3d/XMVQMBLTFKAIOX-UHFFFAOYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 25 0 0 0 0 0 0 0 0999 V2000 + -0.6907 -0.9913 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7219 -1.0719 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6304 0.1099 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0588 -0.1384 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9431 0.9705 0.2059 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6317 -0.0246 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0546 -0.1382 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9690 0.7379 -0.4521 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6345 -0.7276 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1271 -1.9974 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1876 -1.9908 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6634 -1.1788 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2383 1.0323 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6331 0.2493 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4792 -1.0553 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1109 -0.1827 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9098 0.8097 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6546 1.8807 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9890 1.0583 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6330 -0.2555 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2692 1.0040 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1109 0.1820 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4457 -1.1559 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7094 1.7315 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9321 0.6644 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0123 0.4781 -1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 1 6 1 0 + 6 7 1 0 + 7 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 8 26 1 0 +M CHG 2 5 1 8 1 +M END diff --git a/structures_3d/XMVQMBLTFKAIOX-UHFFFAOYSA-N.xyz b/structures_3d/XMVQMBLTFKAIOX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e6f7ba6a13614f9d58dd5456db4abc62d9276b4f --- /dev/null +++ b/structures_3d/XMVQMBLTFKAIOX-UHFFFAOYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -0.690677 -0.991346 0.497437 +C 0.721947 -1.071857 -0.097281 +C 1.630353 0.109910 0.264258 +C 3.058845 -0.138404 -0.223903 +N 3.943063 0.970548 0.205927 +C -1.631651 -0.024642 -0.232312 +C -3.054649 -0.138204 0.317896 +N -3.968955 0.737874 -0.452106 +H -0.634537 -0.727638 1.560428 +H -1.127116 -1.997422 0.448185 +H 1.187567 -1.990834 0.281894 +H 0.663433 -1.178845 -1.187131 +H 1.238317 1.032302 -0.179664 +H 1.633094 0.249319 1.352221 +H 3.479176 -1.055279 0.200088 +H 3.110912 -0.182722 -1.315819 +H 4.909811 0.809656 -0.114437 +H 3.654646 1.880703 -0.176457 +H 3.988955 1.058278 1.230662 +H -1.633025 -0.255538 -1.304593 +H -1.269179 1.004038 -0.122790 +H -3.110877 0.181995 1.362533 +H -3.445675 -1.155879 0.225452 +H -3.709379 1.731482 -0.395985 +H -4.932147 0.664431 -0.091567 +H -4.012254 0.478077 -1.447354 diff --git a/structures_3d/XOOAMRHTGYKSID-UHFFFAOYSA-N.pdb b/structures_3d/XOOAMRHTGYKSID-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ab597e3d8dca2487b79c19027b6b553cdc96c849 --- /dev/null +++ b/structures_3d/XOOAMRHTGYKSID-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 3.500 -0.160 0.106 1.00 0.00 C +HETATM 2 C2 UNL 1 2.829 -0.998 -0.771 1.00 0.00 C +HETATM 3 C3 UNL 1 1.437 -0.945 -0.836 1.00 0.00 C +HETATM 4 C4 UNL 1 0.740 -0.051 -0.020 1.00 0.00 C +HETATM 5 N1 UNL 1 1.399 0.774 0.843 1.00 0.00 N +HETATM 6 C5 UNL 1 2.748 0.701 0.885 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.740 0.051 -0.045 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.437 0.945 0.771 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.829 0.998 0.706 1.00 0.00 C +HETATM 10 C9 UNL 1 -3.500 0.160 -0.171 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.748 -0.701 -0.950 1.00 0.00 C +HETATM 12 N2 UNL 1 -1.399 -0.774 -0.908 1.00 0.00 N +HETATM 13 H1 UNL 1 4.581 -0.176 0.181 1.00 0.00 H +HETATM 14 H2 UNL 1 3.378 -1.691 -1.403 1.00 0.00 H +HETATM 15 H3 UNL 1 0.902 -1.598 -1.520 1.00 0.00 H +HETATM 16 H4 UNL 1 3.225 1.378 1.588 1.00 0.00 H +HETATM 17 H5 UNL 1 -0.902 1.598 1.455 1.00 0.00 H +HETATM 18 H6 UNL 1 -3.378 1.691 1.338 1.00 0.00 H +HETATM 19 H7 UNL 1 -4.581 0.176 -0.246 1.00 0.00 H +HETATM 20 H8 UNL 1 -3.225 -1.378 -1.653 1.00 0.00 H +CONECT 1 2 2 6 13 +CONECT 2 3 14 +CONECT 3 4 4 15 +CONECT 4 5 7 +CONECT 5 6 6 +CONECT 6 16 +CONECT 7 8 8 12 +CONECT 8 9 17 +CONECT 9 10 10 18 +CONECT 10 11 19 +CONECT 11 12 12 20 +END diff --git a/structures_3d/XOOAMRHTGYKSID-UHFFFAOYSA-N.sdf b/structures_3d/XOOAMRHTGYKSID-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..934892b47745f8c98ad1d2505f0e7337b34a3959 --- /dev/null +++ b/structures_3d/XOOAMRHTGYKSID-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 3.4999 -0.1595 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8286 -0.9985 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4373 -0.9451 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7402 -0.0508 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3991 0.7744 0.8431 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7483 0.7011 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7402 0.0508 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4373 0.9451 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8286 0.9985 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4999 0.1596 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7483 -0.7011 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3991 -0.7744 -0.9081 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5811 -0.1756 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3778 -1.6908 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9020 -1.5977 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2254 1.3782 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9020 1.5977 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 1.6909 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5811 0.1756 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2254 -1.3782 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 6 1 1 0 + 12 7 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 6 16 1 0 + 8 17 1 0 + 9 18 1 0 + 10 19 1 0 + 11 20 1 0 +M END diff --git a/structures_3d/XOOAMRHTGYKSID-UHFFFAOYSA-N.xyz b/structures_3d/XOOAMRHTGYKSID-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..285d229438ab5b08c220af880e0f38e10cfd467a --- /dev/null +++ b/structures_3d/XOOAMRHTGYKSID-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 3.499879 -0.159546 0.106002 +C 2.828577 -0.998465 -0.771492 +C 1.437304 -0.945050 -0.836367 +C 0.740221 -0.050825 -0.019963 +N 1.399116 0.774358 0.843070 +C 2.748335 0.701128 0.884997 +C -0.740222 0.050837 -0.045138 +C -1.437312 0.945051 0.771274 +C -2.828587 0.998466 0.706408 +C -3.499884 0.159552 -0.171096 +C -2.748330 -0.701126 -0.950083 +N -1.399113 -0.774373 -0.908140 +H 4.581068 -0.175642 0.181301 +H 3.377782 -1.690827 -1.402821 +H 0.902049 -1.597700 -1.520133 +H 3.225425 1.378228 1.587808 +H -0.902042 1.597702 1.455024 +H -3.377788 1.690855 1.337717 +H -4.581074 0.175623 -0.246394 +H -3.225406 -1.378245 -1.652884 diff --git a/structures_3d/XPHFHIMIUFOEEN-UHFFFAOYSA-N.pdb b/structures_3d/XPHFHIMIUFOEEN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..718a78f2c8bed99a4587f1be78c139a2c980339d --- /dev/null +++ b/structures_3d/XPHFHIMIUFOEEN-UHFFFAOYSA-N.pdb @@ -0,0 +1,43 @@ +HETATM 1 O1 UNL 1 -0.848 2.314 -0.475 1.00 0.00 O +HETATM 2 C1 UNL 1 -0.876 1.080 -0.549 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.896 0.253 0.263 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.241 -0.964 0.928 1.00 0.00 C +HETATM 5 C4 UNL 1 -3.019 -0.201 -0.678 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.500 1.138 1.369 1.00 0.00 C +HETATM 7 C6 UNL 1 0.080 0.361 -1.491 1.00 0.00 C +HETATM 8 C7 UNL 1 1.412 0.024 -0.866 1.00 0.00 C +HETATM 9 C8 UNL 1 1.915 -1.283 -0.931 1.00 0.00 C +HETATM 10 C9 UNL 1 3.152 -1.597 -0.366 1.00 0.00 C +HETATM 11 C10 UNL 1 3.905 -0.606 0.261 1.00 0.00 C +HETATM 12 C11 UNL 1 3.423 0.700 0.319 1.00 0.00 C +HETATM 13 C12 UNL 1 2.186 1.015 -0.246 1.00 0.00 C +HETATM 14 H1 UNL 1 -1.949 -1.484 1.585 1.00 0.00 H +HETATM 15 H2 UNL 1 -0.896 -1.695 0.190 1.00 0.00 H +HETATM 16 H3 UNL 1 -0.379 -0.667 1.535 1.00 0.00 H +HETATM 17 H4 UNL 1 -3.809 -0.725 -0.129 1.00 0.00 H +HETATM 18 H5 UNL 1 -2.649 -0.881 -1.453 1.00 0.00 H +HETATM 19 H6 UNL 1 -3.475 0.655 -1.189 1.00 0.00 H +HETATM 20 H7 UNL 1 -1.721 1.515 2.041 1.00 0.00 H +HETATM 21 H8 UNL 1 -3.019 2.007 0.948 1.00 0.00 H +HETATM 22 H9 UNL 1 -3.226 0.582 1.973 1.00 0.00 H +HETATM 23 H10 UNL 1 -0.410 -0.534 -1.885 1.00 0.00 H +HETATM 24 H11 UNL 1 0.251 1.009 -2.359 1.00 0.00 H +HETATM 25 H12 UNL 1 1.347 -2.071 -1.422 1.00 0.00 H +HETATM 26 H13 UNL 1 3.531 -2.614 -0.417 1.00 0.00 H +HETATM 27 H14 UNL 1 4.868 -0.850 0.700 1.00 0.00 H +HETATM 28 H15 UNL 1 4.012 1.476 0.800 1.00 0.00 H +HETATM 29 H16 UNL 1 1.832 2.044 -0.199 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 7 +CONECT 3 4 5 6 +CONECT 4 14 15 16 +CONECT 5 17 18 19 +CONECT 6 20 21 22 +CONECT 7 8 23 24 +CONECT 8 9 9 13 +CONECT 9 10 25 +CONECT 10 11 11 26 +CONECT 11 12 27 +CONECT 12 13 13 28 +CONECT 13 29 +END diff --git a/structures_3d/XPHFHIMIUFOEEN-UHFFFAOYSA-N.sdf b/structures_3d/XPHFHIMIUFOEEN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..436d8e72030187db1034d9804d87f093c02ba86b --- /dev/null +++ b/structures_3d/XPHFHIMIUFOEEN-UHFFFAOYSA-N.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 29 29 0 0 0 0 0 0 0 0999 V2000 + -0.8485 2.3136 -0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8763 1.0799 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8956 0.2526 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2414 -0.9639 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0194 -0.2009 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5001 1.1380 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0800 0.3613 -1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4116 0.0240 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9146 -1.2834 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1520 -1.5969 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9045 -0.6063 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4232 0.6996 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1864 1.0149 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9486 -1.4836 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8958 -1.6948 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3786 -0.6673 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8093 -0.7255 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6493 -0.8805 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4754 0.6549 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7212 1.5151 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0188 2.0072 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2259 0.5820 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4104 -0.5344 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2513 1.0094 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3472 -2.0711 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5311 -2.6142 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8685 -0.8499 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0118 1.4762 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8323 2.0441 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 3 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 8 1 0 + 4 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 9 25 1 0 + 10 26 1 0 + 11 27 1 0 + 12 28 1 0 + 13 29 1 0 +M END diff --git a/structures_3d/XPHFHIMIUFOEEN-UHFFFAOYSA-N.xyz b/structures_3d/XPHFHIMIUFOEEN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9ac18a816a088a0c9482a299f5906bc7ff23c041 --- /dev/null +++ b/structures_3d/XPHFHIMIUFOEEN-UHFFFAOYSA-N.xyz @@ -0,0 +1,31 @@ +29 + +O -0.848472 2.313587 -0.474653 +C -0.876296 1.079948 -0.549378 +C -1.895587 0.252576 0.263083 +C -1.241376 -0.963914 0.928330 +C -3.019354 -0.200880 -0.678071 +C -2.500095 1.138010 1.368547 +C 0.080004 0.361337 -1.490552 +C 1.411565 0.024015 -0.865965 +C 1.914568 -1.283438 -0.930946 +C 3.152008 -1.596879 -0.365568 +C 3.904512 -0.606263 0.261385 +C 3.423183 0.699591 0.318775 +C 2.186358 1.014888 -0.246023 +H -1.948613 -1.483557 1.585024 +H -0.895810 -1.694820 0.190311 +H -0.378643 -0.667320 1.535167 +H -3.809267 -0.725493 -0.128923 +H -2.649279 -0.880544 -1.453022 +H -3.475352 0.654900 -1.189208 +H -1.721185 1.515119 2.041498 +H -3.018750 2.007198 0.947537 +H -3.225884 0.582017 1.972769 +H -0.410377 -0.534442 -1.885066 +H 0.251307 1.009376 -2.359377 +H 1.347197 -2.071094 -1.421733 +H 3.531119 -2.614248 -0.417393 +H 4.868465 -0.849926 0.700084 +H 4.011789 1.476195 0.800484 +H 1.832265 2.044061 -0.198815 diff --git a/structures_3d/XPSGESXVBSQZPL-SRVKXCTJSA-N.pdb b/structures_3d/XPSGESXVBSQZPL-SRVKXCTJSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3fa57d6370c250a5c86e3d443ea13158f762b72e --- /dev/null +++ b/structures_3d/XPSGESXVBSQZPL-SRVKXCTJSA-N.pdb @@ -0,0 +1,104 @@ +HETATM 1 C1 UNL 1 3.374 -3.616 -1.517 1.00 0.00 C +HETATM 2 C2 UNL 1 2.318 -2.514 -1.660 1.00 0.00 C +HETATM 3 C3 UNL 1 1.392 -2.343 -0.447 1.00 0.00 C +HETATM 4 C4 UNL 1 0.114 -1.549 -0.804 1.00 0.00 C +HETATM 5 O1 UNL 1 -1.005 -1.897 -0.428 1.00 0.00 O +HETATM 6 N1 UNL 1 0.349 -0.360 -1.475 1.00 0.00 N +HETATM 7 C5 UNL 1 -0.697 0.657 -1.508 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.429 1.674 -2.621 1.00 0.00 C +HETATM 9 C7 UNL 1 -1.708 2.393 -3.069 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.426 3.603 -3.960 1.00 0.00 C +HETATM 11 N2 UNL 1 -0.657 4.605 -3.225 1.00 0.00 N +HETATM 12 C9 UNL 1 -1.245 5.394 -2.410 1.00 0.00 C +HETATM 13 N3 UNL 1 -2.552 5.501 -2.081 1.00 0.00 N +HETATM 14 N4 UNL 1 -0.525 6.305 -1.721 1.00 0.00 N +HETATM 15 C10 UNL 1 -0.654 1.335 -0.116 1.00 0.00 C +HETATM 16 O2 UNL 1 0.379 1.401 0.550 1.00 0.00 O +HETATM 17 N5 UNL 1 -1.857 1.830 0.318 1.00 0.00 N +HETATM 18 C11 UNL 1 -2.052 2.396 1.653 1.00 0.00 C +HETATM 19 C12 UNL 1 -3.117 1.583 2.396 1.00 0.00 C +HETATM 20 C13 UNL 1 -2.615 0.186 2.786 1.00 0.00 C +HETATM 21 C14 UNL 1 -3.779 -0.767 3.034 1.00 0.00 C +HETATM 22 N6 UNL 1 -3.299 -2.030 3.586 1.00 0.00 N +HETATM 23 C15 UNL 1 -2.980 -2.980 2.790 1.00 0.00 C +HETATM 24 N7 UNL 1 -2.641 -4.179 3.315 1.00 0.00 N +HETATM 25 N8 UNL 1 -2.932 -3.007 1.442 1.00 0.00 N +HETATM 26 C16 UNL 1 -2.500 3.851 1.510 1.00 0.00 C +HETATM 27 O3 UNL 1 -3.024 4.363 0.530 1.00 0.00 O +HETATM 28 O4 UNL 1 -2.307 4.569 2.635 1.00 0.00 O +HETATM 29 N9 UNL 1 2.060 -1.665 0.682 1.00 0.00 N +HETATM 30 C17 UNL 1 4.439 -3.332 -0.460 1.00 0.00 C +HETATM 31 N10 UNL 1 5.530 -4.291 -0.643 1.00 0.00 N +HETATM 32 C18 UNL 1 6.512 -4.238 0.174 1.00 0.00 C +HETATM 33 N11 UNL 1 6.729 -3.411 1.222 1.00 0.00 N +HETATM 34 N12 UNL 1 7.541 -5.104 0.049 1.00 0.00 N +HETATM 35 H1 UNL 1 3.865 -3.736 -2.492 1.00 0.00 H +HETATM 36 H2 UNL 1 2.888 -4.575 -1.303 1.00 0.00 H +HETATM 37 H3 UNL 1 2.817 -1.567 -1.904 1.00 0.00 H +HETATM 38 H4 UNL 1 1.700 -2.759 -2.536 1.00 0.00 H +HETATM 39 H5 UNL 1 1.063 -3.335 -0.116 1.00 0.00 H +HETATM 40 H6 UNL 1 1.291 0.004 -1.397 1.00 0.00 H +HETATM 41 H7 UNL 1 -1.664 0.159 -1.646 1.00 0.00 H +HETATM 42 H8 UNL 1 0.323 2.397 -2.281 1.00 0.00 H +HETATM 43 H9 UNL 1 0.001 1.168 -3.496 1.00 0.00 H +HETATM 44 H10 UNL 1 -2.285 2.717 -2.199 1.00 0.00 H +HETATM 45 H11 UNL 1 -2.342 1.685 -3.618 1.00 0.00 H +HETATM 46 H12 UNL 1 -2.362 4.020 -4.349 1.00 0.00 H +HETATM 47 H13 UNL 1 -0.843 3.289 -4.834 1.00 0.00 H +HETATM 48 H14 UNL 1 -2.680 5.524 -1.067 1.00 0.00 H +HETATM 49 H15 UNL 1 -3.138 4.766 -2.450 1.00 0.00 H +HETATM 50 H16 UNL 1 0.406 6.382 -2.119 1.00 0.00 H +HETATM 51 H17 UNL 1 -0.985 7.204 -1.688 1.00 0.00 H +HETATM 52 H18 UNL 1 -2.655 1.829 -0.304 1.00 0.00 H +HETATM 53 H19 UNL 1 -1.101 2.388 2.197 1.00 0.00 H +HETATM 54 H20 UNL 1 -4.011 1.497 1.762 1.00 0.00 H +HETATM 55 H21 UNL 1 -3.437 2.110 3.305 1.00 0.00 H +HETATM 56 H22 UNL 1 -1.972 -0.233 2.004 1.00 0.00 H +HETATM 57 H23 UNL 1 -1.990 0.264 3.685 1.00 0.00 H +HETATM 58 H24 UNL 1 -4.467 -0.325 3.764 1.00 0.00 H +HETATM 59 H25 UNL 1 -4.365 -0.915 2.118 1.00 0.00 H +HETATM 60 H26 UNL 1 -2.650 -4.107 4.327 1.00 0.00 H +HETATM 61 H27 UNL 1 -1.739 -4.516 3.008 1.00 0.00 H +HETATM 62 H28 UNL 1 -2.472 -3.807 1.032 1.00 0.00 H +HETATM 63 H29 UNL 1 -2.609 -2.157 0.987 1.00 0.00 H +HETATM 64 H30 UNL 1 -2.625 5.471 2.427 1.00 0.00 H +HETATM 65 H31 UNL 1 1.439 -1.717 1.494 1.00 0.00 H +HETATM 66 H32 UNL 1 2.125 -0.660 0.499 1.00 0.00 H +HETATM 67 H33 UNL 1 4.814 -2.310 -0.586 1.00 0.00 H +HETATM 68 H34 UNL 1 4.011 -3.443 0.543 1.00 0.00 H +HETATM 69 H35 UNL 1 6.119 -2.604 1.237 1.00 0.00 H +HETATM 70 H36 UNL 1 7.699 -3.124 1.280 1.00 0.00 H +HETATM 71 H37 UNL 1 7.294 -5.825 -0.624 1.00 0.00 H +HETATM 72 H38 UNL 1 7.801 -5.518 0.936 1.00 0.00 H +CONECT 1 2 30 35 36 +CONECT 2 3 37 38 +CONECT 3 4 29 39 +CONECT 4 5 5 6 +CONECT 6 7 40 +CONECT 7 8 15 41 +CONECT 8 9 42 43 +CONECT 9 10 44 45 +CONECT 10 11 46 47 +CONECT 11 12 12 +CONECT 12 13 14 +CONECT 13 48 49 +CONECT 14 50 51 +CONECT 15 16 16 17 +CONECT 17 18 52 +CONECT 18 19 26 53 +CONECT 19 20 54 55 +CONECT 20 21 56 57 +CONECT 21 22 58 59 +CONECT 22 23 23 +CONECT 23 24 25 +CONECT 24 60 61 +CONECT 25 62 63 +CONECT 26 27 27 28 +CONECT 28 64 +CONECT 29 65 66 +CONECT 30 31 67 68 +CONECT 31 32 32 +CONECT 32 33 34 +CONECT 33 69 70 +CONECT 34 71 72 +END diff --git a/structures_3d/XPSGESXVBSQZPL-SRVKXCTJSA-N.sdf b/structures_3d/XPSGESXVBSQZPL-SRVKXCTJSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8809128e9c2bc7b43fbc343243b3063e548651be --- /dev/null +++ b/structures_3d/XPSGESXVBSQZPL-SRVKXCTJSA-N.sdf @@ -0,0 +1,148 @@ + + RDKit 3D + + 72 71 0 0 0 0 0 0 0 0999 V2000 + 3.3737 -3.6158 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3176 -2.5137 -1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3919 -2.3429 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1141 -1.5487 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0046 -1.8975 -0.4281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3492 -0.3603 -1.4747 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6971 0.6570 -1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4293 1.6741 -2.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7082 2.3926 -3.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4256 3.6029 -3.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6573 4.6048 -3.2252 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2453 5.3942 -2.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5520 5.5014 -2.0811 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5246 6.3046 -1.7212 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6541 1.3350 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3792 1.4008 0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8570 1.8297 0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0518 2.3959 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1175 1.5834 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6145 0.1863 2.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7794 -0.7670 3.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2990 -2.0300 3.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9801 -2.9802 2.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6407 -4.1794 3.3148 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9319 -3.0069 1.4422 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5004 3.8511 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0240 4.3632 0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3066 4.5692 2.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0602 -1.6647 0.6819 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4387 -3.3324 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5302 -4.2910 -0.6425 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5123 -4.2379 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7289 -3.4115 1.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5405 -5.1045 0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8645 -3.7364 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8878 -4.5755 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8172 -1.5675 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7003 -2.7594 -2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0625 -3.3354 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2913 0.0042 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6636 0.1591 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3226 2.3968 -2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0007 1.1684 -3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2853 2.7168 -2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3417 1.6849 -3.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3618 4.0195 -4.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8434 3.2894 -4.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6800 5.5243 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1385 4.7660 -2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4059 6.3819 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9845 7.2044 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6553 1.8285 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1007 2.3878 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0109 1.4968 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4366 2.1100 3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9722 -0.2328 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9898 0.2642 3.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4667 -0.3251 3.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3654 -0.9151 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6499 -4.1070 4.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7395 -4.5164 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4719 -3.8072 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6095 -2.1573 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6250 5.4714 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4393 -1.7173 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1255 -0.6604 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8137 -2.3097 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0113 -3.4429 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1188 -2.6038 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6995 -3.1236 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2943 -5.8251 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8015 -5.5181 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 3 + 12 13 1 0 + 12 14 1 0 + 7 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 3 + 23 24 1 0 + 23 25 1 0 + 18 26 1 0 + 26 27 2 0 + 26 28 1 0 + 3 29 1 0 + 1 30 1 0 + 30 31 1 0 + 31 32 2 3 + 32 33 1 0 + 32 34 1 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 2 38 1 0 + 3 39 1 0 + 6 40 1 0 + 7 41 1 0 + 8 42 1 0 + 8 43 1 0 + 9 44 1 0 + 9 45 1 0 + 10 46 1 0 + 10 47 1 0 + 13 48 1 0 + 13 49 1 0 + 14 50 1 0 + 14 51 1 0 + 17 52 1 0 + 18 53 1 0 + 19 54 1 0 + 19 55 1 0 + 20 56 1 0 + 20 57 1 0 + 21 58 1 0 + 21 59 1 0 + 24 60 1 0 + 24 61 1 0 + 25 62 1 0 + 25 63 1 0 + 28 64 1 0 + 29 65 1 0 + 29 66 1 0 + 30 67 1 0 + 30 68 1 0 + 33 69 1 0 + 33 70 1 0 + 34 71 1 0 + 34 72 1 0 +M END diff --git a/structures_3d/XPSGESXVBSQZPL-SRVKXCTJSA-N.xyz b/structures_3d/XPSGESXVBSQZPL-SRVKXCTJSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a1b85e2ce66cbd916f0b325b7d5f760bc724e94e --- /dev/null +++ b/structures_3d/XPSGESXVBSQZPL-SRVKXCTJSA-N.xyz @@ -0,0 +1,74 @@ +72 + +C 3.373672 -3.615837 -1.517333 +C 2.317575 -2.513749 -1.660218 +C 1.391931 -2.342940 -0.446586 +C 0.114143 -1.548725 -0.803580 +O -1.004589 -1.897486 -0.428126 +N 0.349164 -0.360319 -1.474722 +C -0.697056 0.656968 -1.508315 +C -0.429328 1.674063 -2.620941 +C -1.708163 2.392613 -3.068819 +C -1.425617 3.602854 -3.959814 +N -0.657323 4.604792 -3.225151 +C -1.245301 5.394191 -2.410134 +N -2.551958 5.501377 -2.081088 +N -0.524557 6.304556 -1.721223 +C -0.654116 1.335027 -0.116336 +O 0.379194 1.400841 0.549819 +N -1.856971 1.829696 0.318148 +C -2.051812 2.395942 1.652977 +C -3.117487 1.583364 2.396021 +C -2.614518 0.186290 2.785966 +C -3.779372 -0.766993 3.033845 +N -3.299015 -2.029977 3.586000 +C -2.980140 -2.980188 2.789613 +N -2.640714 -4.179390 3.314766 +N -2.931908 -3.006905 1.442152 +C -2.500378 3.851109 1.509828 +O -3.024030 4.363186 0.529516 +O -2.306602 4.569190 2.635444 +N 2.060200 -1.664686 0.681913 +C 4.438659 -3.332419 -0.459787 +N 5.530185 -4.290968 -0.642509 +C 6.512253 -4.237939 0.174288 +N 6.728887 -3.411493 1.222264 +N 7.540527 -5.104476 0.049264 +H 3.864524 -3.736375 -2.491742 +H 2.887805 -4.575500 -1.302511 +H 2.817181 -1.567480 -1.903923 +H 1.700308 -2.759361 -2.535883 +H 1.062547 -3.335365 -0.115783 +H 1.291320 0.004231 -1.396851 +H -1.663622 0.159100 -1.646125 +H 0.322574 2.396756 -2.281396 +H 0.000657 1.168439 -3.495513 +H -2.285336 2.716797 -2.199334 +H -2.341668 1.684865 -3.618121 +H -2.361763 4.019522 -4.349484 +H -0.843356 3.289440 -4.834253 +H -2.680009 5.524254 -1.066887 +H -3.138475 4.766033 -2.450007 +H 0.405936 6.381882 -2.119486 +H -0.984517 7.204403 -1.687607 +H -2.655308 1.828507 -0.303586 +H -1.100700 2.387787 2.197270 +H -4.010910 1.496754 1.762312 +H -3.436586 2.109975 3.304536 +H -1.972191 -0.232772 2.004456 +H -1.989752 0.264182 3.684527 +H -4.466747 -0.325146 3.764362 +H -4.365384 -0.915145 2.118460 +H -2.649852 -4.107036 4.327124 +H -1.739487 -4.516370 3.007531 +H -2.471882 -3.807182 1.032395 +H -2.609489 -2.157297 0.986766 +H -2.625027 5.471419 2.427112 +H 1.439302 -1.717290 1.493789 +H 2.125487 -0.660385 0.499302 +H 4.813702 -2.309666 -0.585558 +H 4.011266 -3.442915 0.542786 +H 6.118766 -2.603818 1.237332 +H 7.699467 -3.123569 1.279804 +H 7.294294 -5.825117 -0.623856 +H 7.801489 -5.518129 0.936462 diff --git a/structures_3d/XQXUNGHBKUCADB-UHFFFAOYSA-N.pdb b/structures_3d/XQXUNGHBKUCADB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..73d81011dc1a37c900211729d291a8af0b745fc2 --- /dev/null +++ b/structures_3d/XQXUNGHBKUCADB-UHFFFAOYSA-N.pdb @@ -0,0 +1,72 @@ +HETATM 1 N1 UNL 1 10.394 0.463 0.023 1.00 0.00 N +HETATM 2 C1 UNL 1 9.237 0.411 0.007 1.00 0.00 C +HETATM 3 C2 UNL 1 7.803 0.347 -0.012 1.00 0.00 C +HETATM 4 C3 UNL 1 7.114 -0.324 1.005 1.00 0.00 C +HETATM 5 C4 UNL 1 5.715 -0.391 0.990 1.00 0.00 C +HETATM 6 C5 UNL 1 5.004 0.223 -0.049 1.00 0.00 C +HETATM 7 N2 UNL 1 3.551 0.158 -0.069 1.00 0.00 N1+ +HETATM 8 C6 UNL 1 2.910 -0.972 0.323 1.00 0.00 C +HETATM 9 C7 UNL 1 1.515 -1.053 0.309 1.00 0.00 C +HETATM 10 C8 UNL 1 0.738 0.033 -0.106 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.738 -0.033 -0.126 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.524 0.940 0.498 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.919 0.861 0.471 1.00 0.00 C +HETATM 14 N3 UNL 1 -3.551 -0.158 -0.163 1.00 0.00 N1+ +HETATM 15 C12 UNL 1 -5.004 -0.223 -0.182 1.00 0.00 C +HETATM 16 C13 UNL 1 -5.666 -0.663 -1.335 1.00 0.00 C +HETATM 17 C14 UNL 1 -7.066 -0.722 -1.349 1.00 0.00 C +HETATM 18 C15 UNL 1 -7.803 -0.347 -0.219 1.00 0.00 C +HETATM 19 C16 UNL 1 -9.237 -0.411 -0.238 1.00 0.00 C +HETATM 20 N4 UNL 1 -10.394 -0.463 -0.253 1.00 0.00 N +HETATM 21 C17 UNL 1 -7.132 0.090 0.929 1.00 0.00 C +HETATM 22 C18 UNL 1 -5.733 0.156 0.952 1.00 0.00 C +HETATM 23 C19 UNL 1 -2.815 -1.116 -0.780 1.00 0.00 C +HETATM 24 C20 UNL 1 -1.417 -1.071 -0.769 1.00 0.00 C +HETATM 25 C21 UNL 1 1.426 1.183 -0.502 1.00 0.00 C +HETATM 26 C22 UNL 1 2.823 1.227 -0.479 1.00 0.00 C +HETATM 27 C23 UNL 1 5.685 0.898 -1.070 1.00 0.00 C +HETATM 28 C24 UNL 1 7.084 0.956 -1.047 1.00 0.00 C +HETATM 29 H1 UNL 1 7.668 -0.793 1.820 1.00 0.00 H +HETATM 30 H2 UNL 1 5.223 -0.891 1.820 1.00 0.00 H +HETATM 31 H3 UNL 1 3.509 -1.831 0.616 1.00 0.00 H +HETATM 32 H4 UNL 1 1.047 -1.982 0.634 1.00 0.00 H +HETATM 33 H5 UNL 1 -1.063 1.778 1.023 1.00 0.00 H +HETATM 34 H6 UNL 1 -3.524 1.639 0.931 1.00 0.00 H +HETATM 35 H7 UNL 1 -5.139 -0.929 -2.247 1.00 0.00 H +HETATM 36 H8 UNL 1 -7.584 -1.055 -2.250 1.00 0.00 H +HETATM 37 H9 UNL 1 -7.701 0.375 1.816 1.00 0.00 H +HETATM 38 H10 UNL 1 -5.256 0.467 1.877 1.00 0.00 H +HETATM 39 H11 UNL 1 -3.336 -1.944 -1.254 1.00 0.00 H +HETATM 40 H12 UNL 1 -0.871 -1.864 -1.280 1.00 0.00 H +HETATM 41 H13 UNL 1 0.887 2.068 -0.841 1.00 0.00 H +HETATM 42 H14 UNL 1 3.351 2.136 -0.757 1.00 0.00 H +HETATM 43 H15 UNL 1 5.173 1.353 -1.913 1.00 0.00 H +HETATM 44 H16 UNL 1 7.617 1.473 -1.848 1.00 0.00 H +CONECT 1 2 2 2 +CONECT 2 3 +CONECT 3 4 28 28 +CONECT 4 5 5 29 +CONECT 5 6 30 +CONECT 6 7 27 27 +CONECT 7 8 8 26 +CONECT 8 9 31 +CONECT 9 10 10 32 +CONECT 10 11 25 +CONECT 11 12 12 24 +CONECT 12 13 33 +CONECT 13 14 14 34 +CONECT 14 15 23 +CONECT 15 16 22 22 +CONECT 16 17 17 35 +CONECT 17 18 36 +CONECT 18 19 21 21 +CONECT 19 20 20 20 +CONECT 21 22 37 +CONECT 22 38 +CONECT 23 24 24 39 +CONECT 24 40 +CONECT 25 26 26 41 +CONECT 26 42 +CONECT 27 28 43 +CONECT 28 44 +END diff --git a/structures_3d/XQXUNGHBKUCADB-UHFFFAOYSA-N.sdf b/structures_3d/XQXUNGHBKUCADB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5ec8e7c2e0273e9d1dc2bbff9682e223c7518ca5 --- /dev/null +++ b/structures_3d/XQXUNGHBKUCADB-UHFFFAOYSA-N.sdf @@ -0,0 +1,97 @@ + + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + 10.3944 0.4625 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2372 0.4110 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8035 0.3472 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1138 -0.3241 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7146 -0.3906 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0035 0.2226 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5514 0.1580 -0.0687 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9104 -0.9715 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5148 -1.0525 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7378 0.0329 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7378 -0.0328 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5237 0.9405 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9191 0.8608 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5514 -0.1579 -0.1631 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0035 -0.2226 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6664 -0.6630 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0660 -0.7221 -1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8035 -0.3473 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2372 -0.4112 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3944 -0.4628 -0.2533 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1322 0.0902 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7330 0.1559 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8146 -1.1157 -0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4174 -1.0711 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4262 1.1834 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8234 1.2266 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6849 0.8977 -1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0844 0.9558 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6684 -0.7929 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2225 -0.8909 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5090 -1.8310 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0474 -1.9817 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0635 1.7778 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5241 1.6390 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1393 -0.9291 -2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5839 -1.0554 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7012 0.3752 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2558 0.4667 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3357 -1.9440 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8710 -1.8637 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8870 2.0678 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3508 2.1361 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1726 1.3534 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6167 1.4730 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 3 0 + 18 21 2 0 + 21 22 1 0 + 14 23 1 0 + 23 24 2 0 + 10 25 1 0 + 25 26 2 0 + 6 27 2 0 + 27 28 1 0 + 28 3 2 0 + 26 7 1 0 + 24 11 1 0 + 22 15 2 0 + 4 29 1 0 + 5 30 1 0 + 8 31 1 0 + 9 32 1 0 + 12 33 1 0 + 13 34 1 0 + 16 35 1 0 + 17 36 1 0 + 21 37 1 0 + 22 38 1 0 + 23 39 1 0 + 24 40 1 0 + 25 41 1 0 + 26 42 1 0 + 27 43 1 0 + 28 44 1 0 +M CHG 2 7 1 14 1 +M END diff --git a/structures_3d/XQXUNGHBKUCADB-UHFFFAOYSA-N.xyz b/structures_3d/XQXUNGHBKUCADB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1bebf61a3af6c10549c7114667ce0102c8aa1faf --- /dev/null +++ b/structures_3d/XQXUNGHBKUCADB-UHFFFAOYSA-N.xyz @@ -0,0 +1,46 @@ +44 + +N 10.394398 0.462521 0.022957 +C 9.237160 0.411000 0.007438 +C 7.803488 0.347183 -0.011782 +C 7.113850 -0.324110 1.004975 +C 5.714597 -0.390551 0.989834 +C 5.003538 0.222578 -0.049300 +N 3.551357 0.157978 -0.068734 +C 2.910417 -0.971542 0.323113 +C 1.514849 -1.052529 0.308579 +C 0.737846 0.032860 -0.106258 +C -0.737847 -0.032753 -0.125872 +C -1.523671 0.940468 0.497996 +C -2.919137 0.860764 0.471490 +N -3.551357 -0.157916 -0.163135 +C -5.003538 -0.222562 -0.182299 +C -5.666422 -0.663013 -1.334651 +C -7.066018 -0.722059 -1.348679 +C -7.803488 -0.347292 -0.219201 +C -9.237160 -0.411182 -0.238089 +N -10.394397 -0.462762 -0.253331 +C -7.132222 0.090241 0.928840 +C -5.733036 0.155873 0.951699 +C -2.814642 -1.115677 -0.779664 +C -1.417398 -1.071144 -0.769179 +C 1.426220 1.183404 -0.501579 +C 2.823361 1.226610 -0.478871 +C 5.684862 0.897667 -1.069780 +C 7.084391 0.955779 -1.047418 +H 7.668364 -0.792919 1.820192 +H 5.222505 -0.890936 1.819577 +H 3.508953 -1.831007 0.615914 +H 1.047448 -1.981699 0.634491 +H -1.063495 1.777806 1.022536 +H -3.524064 1.638993 0.930925 +H -5.139299 -0.929111 -2.246983 +H -7.583863 -1.055450 -2.250086 +H -7.701183 0.375210 1.815927 +H -5.255839 0.466703 1.877270 +H -3.335728 -1.944000 -1.254012 +H -0.870993 -1.863707 -1.280380 +H 0.887038 2.067814 -0.840906 +H 3.350836 2.136149 -0.756655 +H 5.172637 1.353363 -1.912976 +H 7.616681 1.472958 -1.848069 diff --git a/structures_3d/XQYZOBNLCUAXLF-XRIGFGBMSA-N.pdb b/structures_3d/XQYZOBNLCUAXLF-XRIGFGBMSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eede7c2c5c51027bae86cf4cc6de486c10e3077a --- /dev/null +++ b/structures_3d/XQYZOBNLCUAXLF-XRIGFGBMSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 3.320 1.810 1.675 1.00 0.00 C +HETATM 2 O1 UNL 1 2.413 1.255 0.722 1.00 0.00 O +HETATM 3 C2 UNL 1 2.759 0.011 0.286 1.00 0.00 C +HETATM 4 C3 UNL 1 1.739 -0.506 -0.744 1.00 0.00 C +HETATM 5 N1 UNL 1 2.274 -1.714 -1.420 1.00 0.00 N +HETATM 6 C4 UNL 1 0.407 -0.824 -0.054 1.00 0.00 C +HETATM 7 C5 UNL 1 -0.708 -1.159 -1.053 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.025 -1.520 -0.366 1.00 0.00 C +HETATM 9 N2 UNL 1 -2.541 -0.421 0.441 1.00 0.00 N +HETATM 10 C7 UNL 1 -3.180 0.632 -0.122 1.00 0.00 C +HETATM 11 N3 UNL 1 -3.698 1.443 0.821 1.00 0.00 N +HETATM 12 N4 UNL 1 -3.284 0.856 -1.378 1.00 0.00 N +HETATM 13 O2 UNL 1 3.753 -0.609 0.649 1.00 0.00 O +HETATM 14 H1 UNL 1 4.315 1.925 1.236 1.00 0.00 H +HETATM 15 H2 UNL 1 3.361 1.186 2.574 1.00 0.00 H +HETATM 16 H3 UNL 1 2.950 2.800 1.958 1.00 0.00 H +HETATM 17 H4 UNL 1 1.609 0.272 -1.504 1.00 0.00 H +HETATM 18 H5 UNL 1 2.534 -2.388 -0.695 1.00 0.00 H +HETATM 19 H6 UNL 1 3.166 -1.466 -1.852 1.00 0.00 H +HETATM 20 H7 UNL 1 0.100 0.037 0.553 1.00 0.00 H +HETATM 21 H8 UNL 1 0.539 -1.658 0.649 1.00 0.00 H +HETATM 22 H9 UNL 1 -0.852 -0.310 -1.732 1.00 0.00 H +HETATM 23 H10 UNL 1 -0.408 -2.012 -1.673 1.00 0.00 H +HETATM 24 H11 UNL 1 -1.861 -2.383 0.290 1.00 0.00 H +HETATM 25 H12 UNL 1 -2.770 -1.829 -1.109 1.00 0.00 H +HETATM 26 H13 UNL 1 -3.025 -0.752 1.268 1.00 0.00 H +HETATM 27 H14 UNL 1 -3.094 1.522 1.631 1.00 0.00 H +HETATM 28 H15 UNL 1 -3.962 2.360 0.483 1.00 0.00 H +HETATM 29 H16 UNL 1 -3.832 1.701 -1.536 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 +CONECT 3 4 13 13 +CONECT 4 5 6 17 +CONECT 5 18 19 +CONECT 6 7 20 21 +CONECT 7 8 22 23 +CONECT 8 9 24 25 +CONECT 9 10 26 +CONECT 10 11 12 12 +CONECT 11 27 28 +CONECT 12 29 +END diff --git a/structures_3d/XQYZOBNLCUAXLF-XRIGFGBMSA-N.sdf b/structures_3d/XQYZOBNLCUAXLF-XRIGFGBMSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5e4187dfd1f4c139c51c70b078cb784313c7f5d6 --- /dev/null +++ b/structures_3d/XQYZOBNLCUAXLF-XRIGFGBMSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + 3.3197 1.8100 1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4130 1.2551 0.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7595 0.0113 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7395 -0.5059 -0.7436 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2735 -1.7145 -1.4202 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4071 -0.8243 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7081 -1.1591 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0252 -1.5200 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5413 -0.4211 0.4411 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1795 0.6317 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6983 1.4431 0.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2838 0.8564 -1.3775 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7528 -0.6094 0.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3154 1.9249 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3611 1.1861 2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9502 2.7995 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6091 0.2723 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5336 -2.3885 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1658 -1.4656 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1005 0.0365 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5390 -1.6576 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8516 -0.3105 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4078 -2.0118 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8614 -2.3833 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7698 -1.8291 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0246 -0.7516 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0944 1.5224 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9621 2.3596 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8320 1.7014 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 2 3 + 3 13 2 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 4 17 1 6 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 9 26 1 0 + 11 27 1 0 + 11 28 1 0 + 12 29 1 0 +M END diff --git a/structures_3d/XQYZOBNLCUAXLF-XRIGFGBMSA-N.xyz b/structures_3d/XQYZOBNLCUAXLF-XRIGFGBMSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0b117a39117ad0bd0f797a231723d86d4a7173ee --- /dev/null +++ b/structures_3d/XQYZOBNLCUAXLF-XRIGFGBMSA-N.xyz @@ -0,0 +1,31 @@ +29 + +C 3.319696 1.810007 1.675472 +O 2.412960 1.255144 0.722428 +C 2.759468 0.011274 0.285877 +C 1.739478 -0.505897 -0.743595 +N 2.273540 -1.714477 -1.420162 +C 0.407133 -0.824303 -0.054159 +C -0.708083 -1.159095 -1.053243 +C -2.025191 -1.519976 -0.365643 +N -2.541286 -0.421093 0.441129 +C -3.179511 0.631703 -0.121797 +N -3.698295 1.443093 0.820994 +N -3.283770 0.856366 -1.377523 +O 3.752818 -0.609408 0.649345 +H 4.315390 1.924884 1.235789 +H 3.361071 1.186110 2.573802 +H 2.950194 2.799530 1.958407 +H 1.609107 0.272292 -1.504397 +H 2.533642 -2.388459 -0.695343 +H 3.165815 -1.465565 -1.852196 +H 0.100495 0.036537 0.552759 +H 0.538962 -1.657567 0.648970 +H -0.851561 -0.310474 -1.731824 +H -0.407810 -2.011840 -1.673341 +H -1.861407 -2.383279 0.290119 +H -2.769751 -1.829052 -1.108759 +H -3.024642 -0.751576 1.268252 +H -3.094407 1.522378 1.631029 +H -3.962080 2.359602 0.483459 +H -3.831974 1.701440 -1.535847 diff --git a/structures_3d/XRASPMIURGNCCH-UHFFFAOYSA-J.pdb b/structures_3d/XRASPMIURGNCCH-UHFFFAOYSA-J.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6aa6413bec05e6a006e6a9d3d7fc3e185c20fe87 --- /dev/null +++ b/structures_3d/XRASPMIURGNCCH-UHFFFAOYSA-J.pdb @@ -0,0 +1,34 @@ +HETATM 1 O1 UNL 1 -3.641 -0.005 -1.868 1.00 0.00 O1- +HETATM 2 P1 UNL 1 -2.293 -0.726 -1.771 1.00 0.00 P +HETATM 3 C1 UNL 1 -1.229 0.006 -0.143 1.00 0.00 C +HETATM 4 C2 UNL 1 0.093 -0.790 -0.246 1.00 0.00 C +HETATM 5 N1 UNL 1 1.329 -0.070 0.012 1.00 0.00 N +HETATM 6 C3 UNL 1 1.989 0.053 1.205 1.00 0.00 C +HETATM 7 N2 UNL 1 3.205 0.556 1.050 1.00 0.00 N +HETATM 8 C4 UNL 1 3.288 0.843 -0.289 1.00 0.00 C +HETATM 9 C5 UNL 1 2.154 0.455 -0.955 1.00 0.00 C +HETATM 10 O2 UNL 1 -1.010 1.451 -0.392 1.00 0.00 O +HETATM 11 P2 UNL 1 -1.670 0.045 1.898 1.00 0.00 P +HETATM 12 O3 UNL 1 -3.161 -0.128 2.152 1.00 0.00 O1- +HETATM 13 O4 UNL 1 -1.184 1.480 2.211 1.00 0.00 O1- +HETATM 14 O5 UNL 1 -0.780 -1.010 2.570 1.00 0.00 O +HETATM 15 O6 UNL 1 -2.380 -2.247 -1.576 1.00 0.00 O1- +HETATM 16 O7 UNL 1 -1.381 -0.392 -2.977 1.00 0.00 O +HETATM 17 H1 UNL 1 0.076 -1.676 0.396 1.00 0.00 H +HETATM 18 H2 UNL 1 0.218 -1.192 -1.257 1.00 0.00 H +HETATM 19 H3 UNL 1 1.522 -0.250 2.136 1.00 0.00 H +HETATM 20 H4 UNL 1 4.163 1.312 -0.710 1.00 0.00 H +HETATM 21 H5 UNL 1 1.827 0.502 -1.985 1.00 0.00 H +HETATM 22 H6 UNL 1 -1.133 1.783 0.539 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 15 16 16 +CONECT 3 4 10 11 +CONECT 4 5 17 18 +CONECT 5 6 9 +CONECT 6 7 7 19 +CONECT 7 8 +CONECT 8 9 9 20 +CONECT 9 21 +CONECT 10 22 +CONECT 11 12 13 14 14 +END diff --git a/structures_3d/XRASPMIURGNCCH-UHFFFAOYSA-J.sdf b/structures_3d/XRASPMIURGNCCH-UHFFFAOYSA-J.sdf new file mode 100644 index 0000000000000000000000000000000000000000..95ab7ecb137ce835f0275b3ec55d1cf193b55feb --- /dev/null +++ b/structures_3d/XRASPMIURGNCCH-UHFFFAOYSA-J.sdf @@ -0,0 +1,50 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -3.6413 -0.0053 -1.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2934 -0.7259 -1.7709 P 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2286 0.0060 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0932 -0.7902 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3291 -0.0696 0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9890 0.0528 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2055 0.5564 1.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2880 0.8428 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1537 0.4545 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0102 1.4512 -0.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6703 0.0450 1.8981 P 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1612 -0.1278 2.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1839 1.4800 2.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7801 -1.0104 2.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3803 -2.2471 -1.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3810 -0.3915 -2.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0757 -1.6761 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2182 -1.1925 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5218 -0.2501 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1627 1.3122 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.5023 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1332 1.7832 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 3 10 1 0 + 3 11 1 0 + 11 12 1 0 + 11 13 1 0 + 11 14 2 0 + 2 15 1 0 + 2 16 2 0 + 9 5 1 0 + 4 17 1 0 + 4 18 1 0 + 6 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 +M CHG 4 1 -1 12 -1 13 -1 15 -1 +M END diff --git a/structures_3d/XRASPMIURGNCCH-UHFFFAOYSA-J.xyz b/structures_3d/XRASPMIURGNCCH-UHFFFAOYSA-J.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e99fb7915034b1351444c4b0f8b11349d9bbcd6e --- /dev/null +++ b/structures_3d/XRASPMIURGNCCH-UHFFFAOYSA-J.xyz @@ -0,0 +1,24 @@ +22 + +O -3.641342 -0.005330 -1.867900 +P -2.293379 -0.725948 -1.770880 +C -1.228602 0.006032 -0.142789 +C 0.093205 -0.790174 -0.245872 +N 1.329077 -0.069595 0.011873 +C 1.989005 0.052790 1.205320 +N 3.205481 0.556450 1.049833 +C 3.287963 0.842807 -0.289305 +C 2.153746 0.454540 -0.955296 +O -1.010223 1.451229 -0.392100 +P -1.670264 0.044964 1.898144 +O -3.161240 -0.127820 2.151972 +O -1.183871 1.480038 2.210561 +O -0.780079 -1.010427 2.569533 +O -2.380346 -2.247104 -1.575872 +O -1.380965 -0.391518 -2.976560 +H 0.075686 -1.676139 0.396301 +H 0.218153 -1.192455 -1.256948 +H 1.521833 -0.250055 2.135949 +H 4.162749 1.312154 -0.709662 +H 1.826654 0.502348 -1.985148 +H -1.133241 1.783214 0.538845 diff --git a/structures_3d/XRHGYUZYPHTUJZ-UHFFFAOYSA-N.pdb b/structures_3d/XRHGYUZYPHTUJZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..47c5699152f5a8d364056dd73d169310a1bc4d2f --- /dev/null +++ b/structures_3d/XRHGYUZYPHTUJZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 0.157 1.124 0.140 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.218 1.359 0.240 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.114 0.294 0.146 1.00 0.00 C +HETATM 4 C4 UNL 1 -1.648 -1.006 -0.048 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.275 -1.243 -0.149 1.00 0.00 C +HETATM 6 C6 UNL 1 0.633 -0.180 -0.056 1.00 0.00 C +HETATM 7 C7 UNL 1 2.081 -0.480 -0.169 1.00 0.00 C +HETATM 8 O1 UNL 1 2.569 -1.582 -0.338 1.00 0.00 O +HETATM 9 O2 UNL 1 2.851 0.617 -0.064 1.00 0.00 O +HETATM 10 CL1 UNL 1 -3.804 0.587 0.270 1.00 0.00 CL +HETATM 11 H1 UNL 1 0.845 1.962 0.215 1.00 0.00 H +HETATM 12 H2 UNL 1 -1.581 2.372 0.392 1.00 0.00 H +HETATM 13 H3 UNL 1 -2.346 -1.836 -0.122 1.00 0.00 H +HETATM 14 H4 UNL 1 0.084 -2.260 -0.301 1.00 0.00 H +HETATM 15 H5 UNL 1 3.765 0.273 -0.155 1.00 0.00 H +CONECT 1 2 2 6 11 +CONECT 2 3 12 +CONECT 3 4 4 10 +CONECT 4 5 13 +CONECT 5 6 6 14 +CONECT 6 7 +CONECT 7 8 8 9 +CONECT 9 15 +END diff --git a/structures_3d/XRHGYUZYPHTUJZ-UHFFFAOYSA-N.sdf b/structures_3d/XRHGYUZYPHTUJZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..94172d6276f36f79b6be9e24032fb58f924b37ee --- /dev/null +++ b/structures_3d/XRHGYUZYPHTUJZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,35 @@ + + RDKit 3D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.1566 1.1236 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2181 1.3589 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1136 0.2941 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6484 -1.0057 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2747 -1.2434 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6334 -0.1798 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0815 -0.4802 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5687 -1.5823 -0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8513 0.6169 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8041 0.5867 0.2703 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8455 1.9618 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5814 2.3722 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3460 -1.8362 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0845 -2.2599 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7649 0.2731 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 3 10 1 0 + 6 1 1 0 + 1 11 1 0 + 2 12 1 0 + 4 13 1 0 + 5 14 1 0 + 9 15 1 0 +M END diff --git a/structures_3d/XRHGYUZYPHTUJZ-UHFFFAOYSA-N.xyz b/structures_3d/XRHGYUZYPHTUJZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7ca2033f738d472242b80c0c1859e395eec0a865 --- /dev/null +++ b/structures_3d/XRHGYUZYPHTUJZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,17 @@ +15 + +C 0.156634 1.123571 0.139513 +C -1.218056 1.358930 0.240250 +C -2.113629 0.294112 0.145993 +C -1.648403 -1.005749 -0.048254 +C -0.274713 -1.243399 -0.149241 +C 0.633358 -0.179757 -0.055773 +C 2.081492 -0.480217 -0.168787 +O 2.568750 -1.582277 -0.338194 +O 2.851293 0.616917 -0.063897 +Cl -3.804116 0.586710 0.270288 +H 0.845499 1.961849 0.214538 +H -1.581443 2.372238 0.391713 +H -2.346040 -1.836153 -0.121800 +H 0.084454 -2.259911 -0.300908 +H 3.764921 0.273137 -0.155441 diff --git a/structures_3d/XRIOCMZNEKUBEW-ONEGZZNKSA-N.pdb b/structures_3d/XRIOCMZNEKUBEW-ONEGZZNKSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..89a6682eadc3565bc0e179fcd52b3ab9ac32ba0e --- /dev/null +++ b/structures_3d/XRIOCMZNEKUBEW-ONEGZZNKSA-N.pdb @@ -0,0 +1,49 @@ +HETATM 1 C1 UNL 1 -6.128 -0.485 -0.012 1.00 0.00 C +HETATM 2 N1 UNL 1 -4.667 -0.338 0.132 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -3.951 0.239 -0.859 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.569 0.379 -0.748 1.00 0.00 C +HETATM 5 C4 UNL 1 -4.055 -0.797 1.246 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.676 -0.675 1.398 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.909 -0.091 0.388 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.457 0.060 0.587 1.00 0.00 C +HETATM 9 C8 UNL 1 0.457 -0.056 -0.392 1.00 0.00 C +HETATM 10 C9 UNL 1 1.909 0.096 -0.193 1.00 0.00 C +HETATM 11 C10 UNL 1 2.676 0.677 -1.203 1.00 0.00 C +HETATM 12 C11 UNL 1 4.055 0.800 -1.050 1.00 0.00 C +HETATM 13 N2 UNL 1 4.664 0.354 0.070 1.00 0.00 N1+ +HETATM 14 C12 UNL 1 6.128 0.483 0.206 1.00 0.00 C +HETATM 15 C13 UNL 1 3.950 -0.235 1.055 1.00 0.00 C +HETATM 16 C14 UNL 1 2.568 -0.376 0.942 1.00 0.00 C +HETATM 17 H1 UNL 1 -6.590 -0.441 0.978 1.00 0.00 H +HETATM 18 H2 UNL 1 -6.313 -1.451 -0.487 1.00 0.00 H +HETATM 19 H3 UNL 1 -6.511 0.333 -0.627 1.00 0.00 H +HETATM 20 H4 UNL 1 -4.492 0.590 -1.733 1.00 0.00 H +HETATM 21 H5 UNL 1 -2.025 0.869 -1.552 1.00 0.00 H +HETATM 22 H6 UNL 1 -4.676 -1.258 2.009 1.00 0.00 H +HETATM 23 H7 UNL 1 -2.210 -1.049 2.309 1.00 0.00 H +HETATM 24 H8 UNL 1 -0.151 0.276 1.609 1.00 0.00 H +HETATM 25 H9 UNL 1 0.151 -0.272 -1.415 1.00 0.00 H +HETATM 26 H10 UNL 1 2.212 1.045 -2.117 1.00 0.00 H +HETATM 27 H11 UNL 1 4.678 1.250 -1.819 1.00 0.00 H +HETATM 28 H12 UNL 1 6.576 -0.416 -0.223 1.00 0.00 H +HETATM 29 H13 UNL 1 6.458 1.378 -0.329 1.00 0.00 H +HETATM 30 H14 UNL 1 6.382 0.579 1.265 1.00 0.00 H +HETATM 31 H15 UNL 1 4.493 -0.597 1.924 1.00 0.00 H +HETATM 32 H16 UNL 1 2.024 -0.871 1.744 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 3 5 +CONECT 3 4 20 +CONECT 4 7 7 21 +CONECT 5 6 6 22 +CONECT 6 7 23 +CONECT 7 8 +CONECT 8 9 9 24 +CONECT 9 10 25 +CONECT 10 11 11 16 +CONECT 11 12 26 +CONECT 12 13 13 27 +CONECT 13 14 15 +CONECT 14 28 29 30 +CONECT 15 16 16 31 +CONECT 16 32 +END diff --git a/structures_3d/XRIOCMZNEKUBEW-ONEGZZNKSA-N.sdf b/structures_3d/XRIOCMZNEKUBEW-ONEGZZNKSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..aaefcf661a972e93aba1230f038c8b69832a05d2 --- /dev/null +++ b/structures_3d/XRIOCMZNEKUBEW-ONEGZZNKSA-N.sdf @@ -0,0 +1,71 @@ + + RDKit 3D + + 32 33 0 0 0 0 0 0 0 0999 V2000 + -6.1277 -0.4849 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6666 -0.3383 0.1316 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9511 0.2389 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5690 0.3788 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0551 -0.7971 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6757 -0.6751 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9093 -0.0913 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4575 0.0600 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4571 -0.0559 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9088 0.0960 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6759 0.6771 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0551 0.8004 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6643 0.3544 0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1277 0.4832 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9501 -0.2348 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5682 -0.3759 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5900 -0.4406 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3133 -1.4513 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5109 0.3328 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4924 0.5899 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 0.8695 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6762 -1.2583 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2101 -1.0485 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1513 0.2758 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1510 -0.2716 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2115 1.0449 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6783 1.2497 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5757 -0.4164 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4584 1.3775 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3818 0.5794 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4928 -0.5969 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0244 -0.8715 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 7 4 2 0 + 16 10 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 3 20 1 0 + 4 21 1 0 + 5 22 1 0 + 6 23 1 0 + 8 24 1 0 + 9 25 1 0 + 11 26 1 0 + 12 27 1 0 + 14 28 1 0 + 14 29 1 0 + 14 30 1 0 + 15 31 1 0 + 16 32 1 0 +M CHG 2 2 1 13 1 +M END diff --git a/structures_3d/XRIOCMZNEKUBEW-ONEGZZNKSA-N.xyz b/structures_3d/XRIOCMZNEKUBEW-ONEGZZNKSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..58f8e2309a418d9bae4188311c2355833842af83 --- /dev/null +++ b/structures_3d/XRIOCMZNEKUBEW-ONEGZZNKSA-N.xyz @@ -0,0 +1,34 @@ +32 + +C -6.127671 -0.484914 -0.011754 +N -4.666648 -0.338267 0.131634 +C -3.951073 0.238870 -0.858740 +C -2.568962 0.378844 -0.747539 +C -4.055148 -0.797129 1.245657 +C -2.675740 -0.675071 1.398005 +C -1.909340 -0.091293 0.388409 +C -0.457497 0.059952 0.586819 +C 0.457069 -0.055918 -0.391918 +C 1.908773 0.095994 -0.192950 +C 2.675942 0.677150 -1.203478 +C 4.055131 0.800361 -1.050033 +N 4.664319 0.354397 0.070464 +C 6.127732 0.483220 0.205902 +C 3.950107 -0.234784 1.054691 +C 2.568211 -0.375893 0.942401 +H -6.590018 -0.440571 0.977681 +H -6.313303 -1.451316 -0.486771 +H -6.510940 0.332816 -0.627428 +H -4.492383 0.589853 -1.733423 +H -2.024857 0.869494 -1.551828 +H -4.676242 -1.258322 2.009131 +H -2.210111 -1.048506 2.308677 +H -0.151257 0.275768 1.609406 +H 0.150988 -0.271565 -1.414556 +H 2.211509 1.044923 -2.117058 +H 4.678280 1.249714 -1.818874 +H 6.575695 -0.416425 -0.223057 +H 6.458368 1.377528 -0.328522 +H 6.381803 0.579409 1.264614 +H 4.492823 -0.596860 1.923967 +H 2.024441 -0.871458 1.743913 diff --git a/structures_3d/XRIOCMZNEKUBEW-UHFFFAOYSA-N.pdb b/structures_3d/XRIOCMZNEKUBEW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..99c5ed665b025c0eb1493aeff999f05fd4c1a12c --- /dev/null +++ b/structures_3d/XRIOCMZNEKUBEW-UHFFFAOYSA-N.pdb @@ -0,0 +1,49 @@ +HETATM 1 C1 UNL 1 -6.128 -0.196 0.495 1.00 0.00 C +HETATM 2 N1 UNL 1 -4.653 -0.189 0.486 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -3.982 0.427 1.484 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.588 0.434 1.502 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.872 -0.191 0.480 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.592 -0.838 -0.524 1.00 0.00 C +HETATM 7 C6 UNL 1 -3.986 -0.823 -0.503 1.00 0.00 C +HETATM 8 C7 UNL 1 -0.400 -0.201 0.538 1.00 0.00 C +HETATM 9 C8 UNL 1 0.400 -0.120 -0.539 1.00 0.00 C +HETATM 10 C9 UNL 1 1.872 -0.130 -0.480 1.00 0.00 C +HETATM 11 C10 UNL 1 2.588 -0.755 -1.502 1.00 0.00 C +HETATM 12 C11 UNL 1 3.982 -0.748 -1.484 1.00 0.00 C +HETATM 13 N2 UNL 1 4.653 -0.132 -0.486 1.00 0.00 N1+ +HETATM 14 C12 UNL 1 3.986 0.503 0.503 1.00 0.00 C +HETATM 15 C13 UNL 1 2.592 0.517 0.524 1.00 0.00 C +HETATM 16 C14 UNL 1 6.128 -0.125 -0.495 1.00 0.00 C +HETATM 17 H1 UNL 1 -6.486 0.722 0.967 1.00 0.00 H +HETATM 18 H2 UNL 1 -6.447 -1.076 1.059 1.00 0.00 H +HETATM 19 H3 UNL 1 -6.491 -0.239 -0.535 1.00 0.00 H +HETATM 20 H4 UNL 1 -4.566 0.906 2.265 1.00 0.00 H +HETATM 21 H5 UNL 1 -2.074 0.938 2.319 1.00 0.00 H +HETATM 22 H6 UNL 1 -2.085 -1.373 -1.324 1.00 0.00 H +HETATM 23 H7 UNL 1 -4.574 -1.323 -1.268 1.00 0.00 H +HETATM 24 H8 UNL 1 0.022 -0.276 1.539 1.00 0.00 H +HETATM 25 H9 UNL 1 -0.022 -0.045 -1.539 1.00 0.00 H +HETATM 26 H10 UNL 1 2.074 -1.259 -2.319 1.00 0.00 H +HETATM 27 H11 UNL 1 4.566 -1.227 -2.265 1.00 0.00 H +HETATM 28 H12 UNL 1 4.574 1.002 1.268 1.00 0.00 H +HETATM 29 H13 UNL 1 2.085 1.052 1.324 1.00 0.00 H +HETATM 30 H14 UNL 1 6.447 0.755 -1.059 1.00 0.00 H +HETATM 31 H15 UNL 1 6.491 -0.082 0.535 1.00 0.00 H +HETATM 32 H16 UNL 1 6.486 -1.043 -0.967 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 3 7 +CONECT 3 4 20 +CONECT 4 5 5 21 +CONECT 5 6 8 +CONECT 6 7 7 22 +CONECT 7 23 +CONECT 8 9 9 24 +CONECT 9 10 25 +CONECT 10 11 11 15 +CONECT 11 12 26 +CONECT 12 13 13 27 +CONECT 13 14 16 +CONECT 14 15 15 28 +CONECT 15 29 +CONECT 16 30 31 32 +END diff --git a/structures_3d/XRIOCMZNEKUBEW-UHFFFAOYSA-N.sdf b/structures_3d/XRIOCMZNEKUBEW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1f95a771e4f1e649392e6e8a35559657ff07d762 --- /dev/null +++ b/structures_3d/XRIOCMZNEKUBEW-UHFFFAOYSA-N.sdf @@ -0,0 +1,71 @@ + + RDKit 3D + + 32 33 0 0 0 0 0 0 0 0999 V2000 + -6.1278 -0.1962 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6525 -0.1892 0.4863 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9815 0.4266 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5885 0.4342 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8724 -0.1908 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5922 -0.8379 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9856 -0.8235 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4004 -0.2007 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4004 -0.1202 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8724 -0.1302 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5885 -0.7552 -1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9815 -0.7475 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6525 -0.1318 -0.4863 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9856 0.5026 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5922 0.5170 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1278 -0.1248 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4865 0.7218 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4468 -1.0763 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4911 -0.2392 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5661 0.9059 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0737 0.9377 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0852 -1.3732 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5742 -1.3229 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0219 -0.2759 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0219 -0.0450 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0737 -1.2586 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5661 -1.2269 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5742 1.0019 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0852 1.0523 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4468 0.7553 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4911 -0.0818 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4864 -1.0428 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 13 16 1 0 + 7 2 1 0 + 15 10 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 3 20 1 0 + 4 21 1 0 + 6 22 1 0 + 7 23 1 0 + 8 24 1 0 + 9 25 1 0 + 11 26 1 0 + 12 27 1 0 + 14 28 1 0 + 15 29 1 0 + 16 30 1 0 + 16 31 1 0 + 16 32 1 0 +M CHG 2 2 1 13 1 +M END diff --git a/structures_3d/XRIOCMZNEKUBEW-UHFFFAOYSA-N.xyz b/structures_3d/XRIOCMZNEKUBEW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c33e487196f5d1c745b56ea08f8127d21a24cccb --- /dev/null +++ b/structures_3d/XRIOCMZNEKUBEW-UHFFFAOYSA-N.xyz @@ -0,0 +1,34 @@ +32 + +C -6.127781 -0.196209 0.494828 +N -4.652523 -0.189163 0.486350 +C -3.981511 0.426563 1.484414 +C -2.588486 0.434226 1.502169 +C -1.872384 -0.190763 0.480383 +C -2.592234 -0.837902 -0.524399 +C -3.985607 -0.823495 -0.502985 +C -0.400440 -0.200730 0.538476 +C 0.400440 -0.120189 -0.538507 +C 1.872384 -0.130161 -0.480407 +C 2.588491 -0.755169 -1.502179 +C 3.981516 -0.747521 -1.484409 +N 4.652522 -0.131788 -0.486344 +C 3.985602 0.502567 0.502973 +C 2.592229 0.516987 0.524373 +C 6.127781 -0.124769 -0.494795 +H -6.486465 0.721849 0.967301 +H -6.446754 -1.076267 1.058557 +H -6.491129 -0.239225 -0.535120 +H -4.566115 0.905942 2.265300 +H -2.073740 0.937683 2.318961 +H -2.085183 -1.373234 -1.324407 +H -4.574160 -1.322864 -1.268176 +H 0.021914 -0.275874 1.539467 +H -0.021911 -0.045043 -1.539499 +H 2.073749 -1.258634 -2.318969 +H 4.566123 -1.226920 -2.265282 +H 4.574150 1.001941 1.268164 +H 2.085173 1.052333 1.324370 +H 6.446790 0.755295 -1.058502 +H 6.491109 -0.081788 0.535167 +H 6.486449 -1.042833 -0.967272 diff --git a/structures_3d/XRULSTYUAIYGHC-UHFFFAOYSA-L.pdb b/structures_3d/XRULSTYUAIYGHC-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..560952d5d7c57dec1ac7893b1bde10eeace6c846 --- /dev/null +++ b/structures_3d/XRULSTYUAIYGHC-UHFFFAOYSA-L.pdb @@ -0,0 +1,70 @@ +HETATM 1 NA1 UNL 1 9.530 1.445 0.437 1.00 0.00 NA +HETATM 2 O1 UNL 1 7.461 1.438 0.437 1.00 0.00 O +HETATM 3 C1 UNL 1 6.789 0.282 0.810 1.00 0.00 C +HETATM 4 O2 UNL 1 7.425 -0.752 1.146 1.00 0.00 O +HETATM 5 C2 UNL 1 5.292 0.281 0.805 1.00 0.00 C +HETATM 6 C3 UNL 1 4.843 -0.267 -0.554 1.00 0.00 C +HETATM 7 N1 UNL 1 3.399 -0.277 -0.556 1.00 0.00 N +HETATM 8 C4 UNL 1 2.684 -1.416 -0.093 1.00 0.00 C +HETATM 9 O3 UNL 1 3.314 -2.419 0.339 1.00 0.00 O +HETATM 10 C5 UNL 1 1.219 -1.434 -0.114 1.00 0.00 C +HETATM 11 C6 UNL 1 0.508 -2.530 0.328 1.00 0.00 C +HETATM 12 C7 UNL 1 -0.873 -2.582 0.319 1.00 0.00 C +HETATM 13 C8 UNL 1 -1.571 -1.482 -0.156 1.00 0.00 C +HETATM 14 C9 UNL 1 -0.895 -0.373 -0.604 1.00 0.00 C +HETATM 15 C10 UNL 1 0.485 -0.350 -0.582 1.00 0.00 C +HETATM 16 C11 UNL 1 1.176 0.763 -1.035 1.00 0.00 C +HETATM 17 C12 UNL 1 2.633 0.832 -1.034 1.00 0.00 C +HETATM 18 O4 UNL 1 3.225 1.846 -1.447 1.00 0.00 O +HETATM 19 C13 UNL 1 0.495 1.870 -1.516 1.00 0.00 C +HETATM 20 C14 UNL 1 -0.906 1.842 -1.536 1.00 0.00 C +HETATM 21 C15 UNL 1 -1.586 0.724 -1.080 1.00 0.00 C +HETATM 22 C16 UNL 1 -3.062 0.739 -1.124 1.00 0.00 C +HETATM 23 O5 UNL 1 -3.664 1.736 -1.558 1.00 0.00 O +HETATM 24 N2 UNL 1 -3.798 -0.382 -0.671 1.00 0.00 N +HETATM 25 C17 UNL 1 -3.023 -1.500 -0.183 1.00 0.00 C +HETATM 26 O6 UNL 1 -3.601 -2.518 0.228 1.00 0.00 O +HETATM 27 C18 UNL 1 -5.219 -0.504 -0.638 1.00 0.00 C +HETATM 28 C19 UNL 1 -5.901 -0.086 0.620 1.00 0.00 C +HETATM 29 C20 UNL 1 -5.758 1.296 1.034 1.00 0.00 C +HETATM 30 O7 UNL 1 -6.050 2.240 0.230 1.00 0.00 O +HETATM 31 O8 UNL 1 -5.305 1.717 2.290 1.00 0.00 O +HETATM 32 NA2 UNL 1 -5.150 3.738 2.710 1.00 0.00 NA +HETATM 33 H1 UNL 1 4.932 1.309 0.969 1.00 0.00 H +HETATM 34 H2 UNL 1 4.918 -0.356 1.614 1.00 0.00 H +HETATM 35 H3 UNL 1 5.268 -1.251 -0.759 1.00 0.00 H +HETATM 36 H4 UNL 1 5.212 0.423 -1.371 1.00 0.00 H +HETATM 37 H5 UNL 1 1.069 -3.370 0.694 1.00 0.00 H +HETATM 38 H6 UNL 1 -1.425 -3.459 0.673 1.00 0.00 H +HETATM 39 H7 UNL 1 1.017 2.764 -1.881 1.00 0.00 H +HETATM 40 H8 UNL 1 -1.382 2.720 -1.918 1.00 0.00 H +HETATM 41 H9 UNL 1 -5.634 0.004 -1.542 1.00 0.00 H +HETATM 42 H10 UNL 1 -5.505 -1.593 -0.777 1.00 0.00 H +HETATM 43 H11 UNL 1 -6.990 -0.361 0.473 1.00 0.00 H +HETATM 44 H12 UNL 1 -5.595 -0.751 1.481 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 33 34 +CONECT 6 7 35 36 +CONECT 7 8 17 +CONECT 8 9 9 10 +CONECT 10 11 15 15 +CONECT 11 12 12 37 +CONECT 12 13 38 +CONECT 13 14 14 25 +CONECT 14 15 21 +CONECT 15 16 +CONECT 16 17 19 19 +CONECT 17 18 18 +CONECT 19 20 39 +CONECT 20 21 21 40 +CONECT 21 22 +CONECT 22 23 23 24 +CONECT 24 25 27 +CONECT 25 26 26 +CONECT 27 28 41 42 +CONECT 28 29 43 44 +CONECT 29 30 30 31 +CONECT 31 32 +END diff --git a/structures_3d/XRULSTYUAIYGHC-UHFFFAOYSA-L.sdf b/structures_3d/XRULSTYUAIYGHC-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f330e77ca9929da253d5138712f06130b4c81cea --- /dev/null +++ b/structures_3d/XRULSTYUAIYGHC-UHFFFAOYSA-L.sdf @@ -0,0 +1,96 @@ + + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + 9.5301 1.4451 0.4365 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 7.4614 1.4382 0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7889 0.2823 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4246 -0.7521 1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2919 0.2811 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8427 -0.2669 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3989 -0.2765 -0.5556 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6841 -1.4156 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3143 -2.4189 0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2193 -1.4339 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5080 -2.5302 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8734 -2.5820 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5711 -1.4818 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8953 -0.3726 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4850 -0.3495 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1761 0.7633 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6330 0.8318 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2250 1.8459 -1.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4950 1.8698 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9065 1.8424 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5863 0.7237 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0619 0.7390 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6645 1.7359 -1.5585 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7982 -0.3820 -0.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0235 -1.4998 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6014 -2.5176 0.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2188 -0.5042 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9007 -0.0856 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7577 1.2962 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0498 2.2397 0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3047 1.7173 2.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1499 3.7378 2.7102 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9315 1.3091 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9179 -0.3560 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2681 -1.2508 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2118 0.4232 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0690 -3.3699 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4247 -3.4591 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0174 2.7642 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3824 2.7203 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6341 0.0040 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5051 -1.5933 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9897 -0.3611 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5948 -0.7509 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 16 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 22 24 1 0 + 24 25 1 0 + 25 26 2 0 + 24 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 17 7 1 0 + 15 10 2 0 + 25 13 1 0 + 21 14 1 0 + 5 33 1 0 + 5 34 1 0 + 6 35 1 0 + 6 36 1 0 + 11 37 1 0 + 12 38 1 0 + 19 39 1 0 + 20 40 1 0 + 27 41 1 0 + 27 42 1 0 + 28 43 1 0 + 28 44 1 0 +M END diff --git a/structures_3d/XRULSTYUAIYGHC-UHFFFAOYSA-L.xyz b/structures_3d/XRULSTYUAIYGHC-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..59cbc15a04e92cc6c5eeb04368db01d7b019f8f3 --- /dev/null +++ b/structures_3d/XRULSTYUAIYGHC-UHFFFAOYSA-L.xyz @@ -0,0 +1,46 @@ +44 + +Na 9.530123 1.445147 0.436528 +O 7.461411 1.438172 0.436562 +C 6.788902 0.282308 0.809594 +O 7.424644 -0.752140 1.146035 +C 5.291924 0.281128 0.804805 +C 4.842722 -0.266878 -0.553756 +N 3.398941 -0.276532 -0.555590 +C 2.684133 -1.415572 -0.092783 +O 3.314261 -2.418925 0.338782 +C 1.219307 -1.433853 -0.113744 +C 0.507963 -2.530227 0.328099 +C -0.873447 -2.581986 0.318760 +C -1.571061 -1.481805 -0.155828 +C -0.895277 -0.372617 -0.603614 +C 0.484988 -0.349501 -0.582292 +C 1.176118 0.763314 -1.035083 +C 2.633017 0.831776 -1.034459 +O 3.225026 1.845918 -1.446554 +C 0.494986 1.869847 -1.515978 +C -0.906482 1.842443 -1.536111 +C -1.586321 0.723655 -1.080340 +C -3.061896 0.739022 -1.124210 +O -3.664458 1.735875 -1.558476 +N -3.798236 -0.382005 -0.670977 +C -3.023495 -1.499801 -0.183423 +O -3.601356 -2.517643 0.227807 +C -5.218770 -0.504236 -0.637599 +C -5.900664 -0.085570 0.619608 +C -5.757663 1.296172 1.033625 +O -6.049814 2.239705 0.229567 +O -5.304703 1.717280 2.289926 +Na -5.149879 3.737804 2.710192 +H 4.931538 1.309097 0.969247 +H 4.917899 -0.355993 1.613772 +H 5.268142 -1.250833 -0.758599 +H 5.211808 0.423207 -1.370965 +H 1.069026 -3.369909 0.693788 +H -1.424739 -3.459105 0.673407 +H 1.017437 2.764230 -1.881345 +H -1.382382 2.720312 -1.917627 +H -5.634055 0.004000 -1.541971 +H -5.505096 -1.593282 -0.776898 +H -6.989686 -0.361098 0.472690 +H -5.594839 -0.750899 1.481293 diff --git a/structures_3d/XSCHRSMBECNVNS-UHFFFAOYSA-N.pdb b/structures_3d/XSCHRSMBECNVNS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b776f5e73b94ab8dd82589d0a248f63d980e59b3 --- /dev/null +++ b/structures_3d/XSCHRSMBECNVNS-UHFFFAOYSA-N.pdb @@ -0,0 +1,27 @@ +HETATM 1 N1 UNL 1 1.245 1.399 0.546 1.00 0.00 N +HETATM 2 C1 UNL 1 2.434 0.788 0.353 1.00 0.00 C +HETATM 3 C2 UNL 1 2.530 -0.505 -0.119 1.00 0.00 C +HETATM 4 N2 UNL 1 1.441 -1.246 -0.419 1.00 0.00 N +HETATM 5 C3 UNL 1 0.245 -0.653 -0.233 1.00 0.00 C +HETATM 6 C4 UNL 1 0.146 0.676 0.252 1.00 0.00 C +HETATM 7 C5 UNL 1 -1.113 1.238 0.425 1.00 0.00 C +HETATM 8 C6 UNL 1 -2.276 0.524 0.133 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.179 -0.778 -0.342 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.921 -1.354 -0.521 1.00 0.00 C +HETATM 11 H1 UNL 1 3.314 1.373 0.590 1.00 0.00 H +HETATM 12 H2 UNL 1 3.489 -0.985 -0.270 1.00 0.00 H +HETATM 13 H3 UNL 1 -1.187 2.257 0.797 1.00 0.00 H +HETATM 14 H4 UNL 1 -3.249 0.985 0.277 1.00 0.00 H +HETATM 15 H5 UNL 1 -3.076 -1.346 -0.574 1.00 0.00 H +HETATM 16 H6 UNL 1 -0.843 -2.373 -0.892 1.00 0.00 H +CONECT 1 2 2 6 +CONECT 2 3 11 +CONECT 3 4 4 12 +CONECT 4 5 +CONECT 5 6 10 10 +CONECT 6 7 7 +CONECT 7 8 13 +CONECT 8 9 9 14 +CONECT 9 10 15 +CONECT 10 16 +END diff --git a/structures_3d/XSCHRSMBECNVNS-UHFFFAOYSA-N.sdf b/structures_3d/XSCHRSMBECNVNS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6e8e02c7836405ff989eef926be26d1c64f11366 --- /dev/null +++ b/structures_3d/XSCHRSMBECNVNS-UHFFFAOYSA-N.sdf @@ -0,0 +1,38 @@ + + RDKit 3D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 1.2452 1.3992 0.5458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4336 0.7880 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5296 -0.5049 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4415 -1.2459 -0.4194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2446 -0.6535 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1459 0.6757 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1130 1.2383 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2759 0.5237 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1793 -0.7779 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9206 -1.3543 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3143 1.3733 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4893 -0.9852 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1865 2.2573 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2494 0.9854 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0763 -1.3463 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8429 -2.3731 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 6 1 1 0 + 10 5 2 0 + 2 11 1 0 + 3 12 1 0 + 7 13 1 0 + 8 14 1 0 + 9 15 1 0 + 10 16 1 0 +M END diff --git a/structures_3d/XSCHRSMBECNVNS-UHFFFAOYSA-N.xyz b/structures_3d/XSCHRSMBECNVNS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..089bc66dd8ac945870767c8a33db9fd574a6e290 --- /dev/null +++ b/structures_3d/XSCHRSMBECNVNS-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +N 1.245185 1.399151 0.545789 +C 2.433645 0.788049 0.352610 +C 2.529602 -0.504881 -0.119164 +N 1.441492 -1.245879 -0.419392 +C 0.244588 -0.653472 -0.233324 +C 0.145938 0.675747 0.251705 +C -1.113042 1.238267 0.425151 +C -2.275882 0.523680 0.132668 +C -2.179287 -0.777851 -0.342236 +C -0.920634 -1.354287 -0.520818 +H 3.314253 1.373327 0.590277 +H 3.489290 -0.985175 -0.270239 +H -1.186528 2.257304 0.797002 +H -3.249393 0.985431 0.276639 +H -3.076332 -1.346333 -0.574191 +H -0.842895 -2.373078 -0.892478 diff --git a/structures_3d/XSQUKJJJFZCRTK-UHFFFAOYSA-N.pdb b/structures_3d/XSQUKJJJFZCRTK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a603e0a280043298c145252cc4cdcefc2b88e168 --- /dev/null +++ b/structures_3d/XSQUKJJJFZCRTK-UHFFFAOYSA-N.pdb @@ -0,0 +1,12 @@ +HETATM 1 N1 UNL 1 -0.948 -0.061 0.660 1.00 0.00 N +HETATM 2 C1 UNL 1 0.047 0.469 -0.083 1.00 0.00 C +HETATM 3 O1 UNL 1 0.168 1.664 -0.293 1.00 0.00 O +HETATM 4 N2 UNL 1 0.895 -0.463 -0.567 1.00 0.00 N +HETATM 5 H1 UNL 1 -1.656 0.619 0.908 1.00 0.00 H +HETATM 6 H2 UNL 1 -1.318 -0.939 0.325 1.00 0.00 H +HETATM 7 H3 UNL 1 1.098 -1.231 0.057 1.00 0.00 H +HETATM 8 H4 UNL 1 1.713 -0.058 -1.007 1.00 0.00 H +CONECT 1 2 5 6 +CONECT 2 3 3 4 +CONECT 4 7 8 +END diff --git a/structures_3d/XSQUKJJJFZCRTK-UHFFFAOYSA-N.sdf b/structures_3d/XSQUKJJJFZCRTK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f921e47138b7a7bd08427034adf47c4e5082fd3f --- /dev/null +++ b/structures_3d/XSQUKJJJFZCRTK-UHFFFAOYSA-N.sdf @@ -0,0 +1,20 @@ + + RDKit 3D + + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.9482 -0.0608 0.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0474 0.4691 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1682 1.6635 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8952 -0.4631 -0.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6563 0.6194 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3178 -0.9391 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0985 -1.2306 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7130 -0.0584 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 1 5 1 0 + 1 6 1 0 + 4 7 1 0 + 4 8 1 0 +M END diff --git a/structures_3d/XSQUKJJJFZCRTK-UHFFFAOYSA-N.xyz b/structures_3d/XSQUKJJJFZCRTK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..35a7256041c4e4c1ff91b907ccb553bc589e74b5 --- /dev/null +++ b/structures_3d/XSQUKJJJFZCRTK-UHFFFAOYSA-N.xyz @@ -0,0 +1,10 @@ +8 + +N -0.948161 -0.060751 0.659686 +C 0.047418 0.469070 -0.082576 +O 0.168164 1.663517 -0.292847 +N 0.895203 -0.463124 -0.567463 +H -1.656279 0.619396 0.908230 +H -1.317834 -0.939121 0.325154 +H 1.098495 -1.230628 0.056809 +H 1.712995 -0.058359 -1.006994 diff --git a/structures_3d/XUDOZULIAWNMIU-UHFFFAOYSA-N.pdb b/structures_3d/XUDOZULIAWNMIU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..818b25e0362d4e9d4d1abf65c1f0d34af65e4c68 --- /dev/null +++ b/structures_3d/XUDOZULIAWNMIU-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 2.304 0.355 -0.235 1.00 0.00 C +HETATM 2 C2 UNL 1 1.463 -0.619 0.546 1.00 0.00 C +HETATM 3 C3 UNL 1 0.020 -0.698 0.047 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.790 0.557 0.400 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.243 0.549 0.006 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.911 -0.418 -0.635 1.00 0.00 C +HETATM 7 O1 UNL 1 2.031 0.894 -1.293 1.00 0.00 O +HETATM 8 O2 UNL 1 3.490 0.584 0.362 1.00 0.00 O +HETATM 9 H1 UNL 1 1.477 -0.333 1.603 1.00 0.00 H +HETATM 10 H2 UNL 1 1.931 -1.605 0.446 1.00 0.00 H +HETATM 11 H3 UNL 1 0.009 -0.860 -1.038 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.451 -1.574 0.510 1.00 0.00 H +HETATM 13 H5 UNL 1 -0.743 0.715 1.485 1.00 0.00 H +HETATM 14 H6 UNL 1 -0.327 1.436 -0.064 1.00 0.00 H +HETATM 15 H7 UNL 1 -2.795 1.447 0.282 1.00 0.00 H +HETATM 16 H8 UNL 1 -3.966 -0.298 -0.866 1.00 0.00 H +HETATM 17 H9 UNL 1 -2.442 -1.343 -0.954 1.00 0.00 H +HETATM 18 H10 UNL 1 3.943 1.210 -0.242 1.00 0.00 H +CONECT 1 2 7 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 5 13 14 +CONECT 5 6 6 15 +CONECT 6 16 17 +CONECT 8 18 +END diff --git a/structures_3d/XUDOZULIAWNMIU-UHFFFAOYSA-N.sdf b/structures_3d/XUDOZULIAWNMIU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e991a18bf1ed2f0a9b658f16c9c8da8c142a7249 --- /dev/null +++ b/structures_3d/XUDOZULIAWNMIU-UHFFFAOYSA-N.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 18 17 0 0 0 0 0 0 0 0999 V2000 + 2.3044 0.3550 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4634 -0.6188 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0201 -0.6979 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7895 0.5568 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2432 0.5490 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9113 -0.4183 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0308 0.8940 -1.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4903 0.5844 0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4770 -0.3331 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9311 -1.6048 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0088 -0.8596 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4511 -1.5736 0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7430 0.7151 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3275 1.4358 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7954 1.4471 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9661 -0.2984 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4419 -1.3428 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9429 1.2101 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 1 7 2 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 + 6 16 1 0 + 6 17 1 0 + 8 18 1 0 +M END diff --git a/structures_3d/XUDOZULIAWNMIU-UHFFFAOYSA-N.xyz b/structures_3d/XUDOZULIAWNMIU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5d4407fffff6ccfdc56ec46810f45fadeb3e2af3 --- /dev/null +++ b/structures_3d/XUDOZULIAWNMIU-UHFFFAOYSA-N.xyz @@ -0,0 +1,20 @@ +18 + +C 2.304363 0.355041 -0.235422 +C 1.463410 -0.618833 0.545874 +C 0.020133 -0.697910 0.046643 +C -0.789543 0.556821 0.400039 +C -2.243199 0.548979 0.006229 +C -2.911252 -0.418325 -0.635456 +O 2.030838 0.894021 -1.293148 +O 3.490345 0.584414 0.362279 +H 1.477011 -0.333094 1.603470 +H 1.931062 -1.604768 0.445737 +H 0.008810 -0.859611 -1.038319 +H -0.451144 -1.573631 0.510256 +H -0.743000 0.715068 1.484842 +H -0.327458 1.435789 -0.064352 +H -2.795382 1.447091 0.282125 +H -3.966052 -0.298366 -0.865516 +H -2.441861 -1.342750 -0.953537 +H 3.942919 1.210066 -0.241731 diff --git a/structures_3d/XUFQPHANEAPEMJ-UHFFFAOYSA-N.pdb b/structures_3d/XUFQPHANEAPEMJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4eb72d673ed5d0e1666470e671490db6b814244e --- /dev/null +++ b/structures_3d/XUFQPHANEAPEMJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,54 @@ +HETATM 1 C1 UNL 1 -1.713 -0.925 2.366 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.883 -0.732 1.010 1.00 0.00 C +HETATM 3 N1 UNL 1 -3.124 -0.220 0.653 1.00 0.00 N +HETATM 4 C3 UNL 1 -3.884 -0.024 1.717 1.00 0.00 C +HETATM 5 S1 UNL 1 -3.119 -0.449 3.211 1.00 0.00 S +HETATM 6 N2 UNL 1 -5.146 0.475 1.778 1.00 0.00 N +HETATM 7 C4 UNL 1 -5.806 0.642 0.680 1.00 0.00 C +HETATM 8 N3 UNL 1 -5.450 0.350 -0.596 1.00 0.00 N +HETATM 9 N4 UNL 1 -7.068 1.131 0.732 1.00 0.00 N +HETATM 10 C5 UNL 1 -0.887 -1.034 -0.063 1.00 0.00 C +HETATM 11 S2 UNL 1 0.271 0.362 -0.278 1.00 0.00 S +HETATM 12 C6 UNL 1 1.301 -0.321 -1.627 1.00 0.00 C +HETATM 13 C7 UNL 1 2.366 -1.287 -1.119 1.00 0.00 C +HETATM 14 C8 UNL 1 3.548 -0.543 -0.501 1.00 0.00 C +HETATM 15 N5 UNL 1 4.559 -0.360 -1.277 1.00 0.00 N +HETATM 16 S3 UNL 1 5.918 0.346 -0.804 1.00 0.00 S +HETATM 17 O1 UNL 1 6.540 0.981 -1.944 1.00 0.00 O +HETATM 18 O2 UNL 1 6.676 -0.535 0.053 1.00 0.00 O +HETATM 19 N6 UNL 1 5.533 1.658 0.191 1.00 0.00 N +HETATM 20 N7 UNL 1 3.390 -0.135 0.801 1.00 0.00 N +HETATM 21 H1 UNL 1 -0.849 -1.308 2.890 1.00 0.00 H +HETATM 22 H2 UNL 1 -4.459 0.107 -0.660 1.00 0.00 H +HETATM 23 H3 UNL 1 -5.705 1.032 -1.294 1.00 0.00 H +HETATM 24 H4 UNL 1 -7.299 1.504 1.646 1.00 0.00 H +HETATM 25 H5 UNL 1 -7.357 1.730 -0.026 1.00 0.00 H +HETATM 26 H6 UNL 1 -1.409 -1.214 -1.008 1.00 0.00 H +HETATM 27 H7 UNL 1 -0.328 -1.938 0.197 1.00 0.00 H +HETATM 28 H8 UNL 1 0.647 -0.819 -2.349 1.00 0.00 H +HETATM 29 H9 UNL 1 1.769 0.526 -2.141 1.00 0.00 H +HETATM 30 H10 UNL 1 2.744 -1.871 -1.968 1.00 0.00 H +HETATM 31 H11 UNL 1 1.967 -2.005 -0.395 1.00 0.00 H +HETATM 32 H12 UNL 1 6.282 1.715 0.886 1.00 0.00 H +HETATM 33 H13 UNL 1 5.547 2.485 -0.411 1.00 0.00 H +HETATM 34 H14 UNL 1 4.002 0.634 1.076 1.00 0.00 H +HETATM 35 H15 UNL 1 2.428 0.043 1.088 1.00 0.00 H +CONECT 1 2 2 5 21 +CONECT 2 3 10 +CONECT 3 4 4 +CONECT 4 5 6 +CONECT 6 7 7 +CONECT 7 8 9 +CONECT 8 22 23 +CONECT 9 24 25 +CONECT 10 11 26 27 +CONECT 11 12 +CONECT 12 13 28 29 +CONECT 13 14 30 31 +CONECT 14 15 15 20 +CONECT 15 16 +CONECT 16 17 17 18 18 +CONECT 16 19 +CONECT 19 32 33 +CONECT 20 34 35 +END diff --git a/structures_3d/XUFQPHANEAPEMJ-UHFFFAOYSA-N.sdf b/structures_3d/XUFQPHANEAPEMJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6b32c3633b909f4e514308bd991bda30187987d3 --- /dev/null +++ b/structures_3d/XUFQPHANEAPEMJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,75 @@ + + RDKit 3D + + 35 35 0 0 0 0 0 0 0 0999 V2000 + -1.7126 -0.9247 2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8828 -0.7321 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1239 -0.2205 0.6527 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8841 -0.0237 1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1194 -0.4487 3.2112 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1457 0.4749 1.7775 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8060 0.6416 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4498 0.3504 -0.5958 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0680 1.1314 0.7322 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8873 -1.0342 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2707 0.3616 -0.2782 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3015 -0.3208 -1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3657 -1.2867 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5477 -0.5427 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5594 -0.3604 -1.2767 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9179 0.3463 -0.8044 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5397 0.9812 -1.9443 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6760 -0.5350 0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5327 1.6576 0.1913 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3895 -0.1355 0.8008 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8489 -1.3083 2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4592 0.1065 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7049 1.0320 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2992 1.5042 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3573 1.7295 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4088 -1.2141 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3280 -1.9383 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6466 -0.8191 -2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7687 0.5256 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7437 -1.8709 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9672 -2.0051 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2818 1.7150 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5473 2.4850 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0015 0.6344 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4284 0.0434 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 3 + 7 8 1 0 + 7 9 1 0 + 2 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 3 + 15 16 1 0 + 16 17 2 0 + 16 18 2 0 + 16 19 1 0 + 14 20 1 0 + 5 1 1 0 + 1 21 1 0 + 8 22 1 0 + 8 23 1 0 + 9 24 1 0 + 9 25 1 0 + 10 26 1 0 + 10 27 1 0 + 12 28 1 0 + 12 29 1 0 + 13 30 1 0 + 13 31 1 0 + 19 32 1 0 + 19 33 1 0 + 20 34 1 0 + 20 35 1 0 +M END diff --git a/structures_3d/XUFQPHANEAPEMJ-UHFFFAOYSA-N.xyz b/structures_3d/XUFQPHANEAPEMJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..588292d7fb539a6d05198546abd1437c4507cf2a --- /dev/null +++ b/structures_3d/XUFQPHANEAPEMJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,37 @@ +35 + +C -1.712610 -0.924749 2.366367 +C -1.882774 -0.732079 1.009823 +N -3.123926 -0.220460 0.652732 +C -3.884150 -0.023655 1.717237 +S -3.119382 -0.448745 3.211164 +N -5.145697 0.474925 1.777515 +C -5.805955 0.641559 0.680482 +N -5.449780 0.350420 -0.595817 +N -7.068033 1.131430 0.732189 +C -0.887316 -1.034201 -0.062553 +S 0.270664 0.361587 -0.278240 +C 1.301451 -0.320754 -1.626682 +C 2.365724 -1.286698 -1.119016 +C 3.547653 -0.542700 -0.500732 +N 4.559411 -0.360402 -1.276721 +S 5.917872 0.346335 -0.804382 +O 6.539651 0.981192 -1.944273 +O 6.676032 -0.535024 0.052580 +N 5.532703 1.657554 0.191257 +N 3.389515 -0.135452 0.800823 +H -0.848941 -1.308339 2.889885 +H -4.459158 0.106516 -0.659943 +H -5.704880 1.031978 -1.293905 +H -7.299234 1.504206 1.646365 +H -7.357313 1.729503 -0.026235 +H -1.408776 -1.214076 -1.008432 +H -0.328025 -1.938294 0.197433 +H 0.646572 -0.819060 -2.348713 +H 1.768713 0.525626 -2.141479 +H 2.743696 -1.870860 -1.967729 +H 1.967244 -2.005120 -0.394567 +H 6.281762 1.715035 0.886181 +H 5.547342 2.485004 -0.410752 +H 4.001506 0.634432 1.076487 +H 2.428439 0.043365 1.087748 diff --git a/structures_3d/XUJNEKJLAYXESH-REOHCLBHSA-N.pdb b/structures_3d/XUJNEKJLAYXESH-REOHCLBHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ad4478fd60758f513570edc3f2075ca79d55e93 --- /dev/null +++ b/structures_3d/XUJNEKJLAYXESH-REOHCLBHSA-N.pdb @@ -0,0 +1,21 @@ +HETATM 1 N1 UNL 1 -0.097 -0.407 -1.548 1.00 0.00 N +HETATM 2 C1 UNL 1 0.079 0.333 -0.267 1.00 0.00 C +HETATM 3 C2 UNL 1 1.353 -0.145 0.434 1.00 0.00 C +HETATM 4 O1 UNL 1 2.066 -1.072 0.083 1.00 0.00 O +HETATM 5 O2 UNL 1 1.671 0.586 1.520 1.00 0.00 O +HETATM 6 C3 UNL 1 -1.116 0.134 0.675 1.00 0.00 C +HETATM 7 S1 UNL 1 -2.676 0.733 -0.053 1.00 0.00 S +HETATM 8 H1 UNL 1 -0.069 -1.410 -1.342 1.00 0.00 H +HETATM 9 H2 UNL 1 0.739 -0.252 -2.117 1.00 0.00 H +HETATM 10 H3 UNL 1 0.214 1.394 -0.510 1.00 0.00 H +HETATM 11 H4 UNL 1 2.508 0.191 1.845 1.00 0.00 H +HETATM 12 H5 UNL 1 -1.239 -0.928 0.919 1.00 0.00 H +HETATM 13 H6 UNL 1 -0.964 0.664 1.621 1.00 0.00 H +HETATM 14 H7 UNL 1 -2.468 0.181 -1.261 1.00 0.00 H +CONECT 1 2 8 9 +CONECT 2 3 6 10 +CONECT 3 4 4 5 +CONECT 5 11 +CONECT 6 7 12 13 +CONECT 7 14 +END diff --git a/structures_3d/XUJNEKJLAYXESH-REOHCLBHSA-N.sdf b/structures_3d/XUJNEKJLAYXESH-REOHCLBHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4d8ff525b4a8f879cd2d6bf1db0d1a130be34c7c --- /dev/null +++ b/structures_3d/XUJNEKJLAYXESH-REOHCLBHSA-N.sdf @@ -0,0 +1,32 @@ + + RDKit 3D + + 14 13 0 0 0 0 0 0 0 0999 V2000 + -0.0965 -0.4075 -1.5478 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0787 0.3334 -0.2666 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3528 -0.1445 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0662 -1.0724 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6708 0.5857 1.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1161 0.1336 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6764 0.7326 -0.0532 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0691 -1.4099 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7387 -0.2522 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2141 1.3938 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5085 0.1909 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2394 -0.9280 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9642 0.6638 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4681 0.1805 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 6 + 5 11 1 0 + 6 12 1 0 + 6 13 1 0 + 7 14 1 0 +M END diff --git a/structures_3d/XUJNEKJLAYXESH-REOHCLBHSA-N.xyz b/structures_3d/XUJNEKJLAYXESH-REOHCLBHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8d868d18bdc435145f2c888a9da1af6ccac3298b --- /dev/null +++ b/structures_3d/XUJNEKJLAYXESH-REOHCLBHSA-N.xyz @@ -0,0 +1,16 @@ +14 + +N -0.096531 -0.407496 -1.547775 +C 0.078740 0.333391 -0.266555 +C 1.352775 -0.144513 0.434446 +O 2.066155 -1.072361 0.083054 +O 1.670763 0.585655 1.520397 +C -1.116100 0.133640 0.675257 +S -2.676437 0.732615 -0.053152 +H -0.069081 -1.409869 -1.341841 +H 0.738748 -0.252224 -2.117496 +H 0.214091 1.393835 -0.510015 +H 2.508497 0.190937 1.844697 +H -1.239362 -0.927986 0.919145 +H -0.964199 0.663833 1.621306 +H -2.468058 0.180543 -1.261470 diff --git a/structures_3d/XWDQZQAFBLCFDX-UGQLRSLGSA-N.pdb b/structures_3d/XWDQZQAFBLCFDX-UGQLRSLGSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..50338eaf487971b27984436dac4460164c79a9a4 --- /dev/null +++ b/structures_3d/XWDQZQAFBLCFDX-UGQLRSLGSA-N.pdb @@ -0,0 +1,397 @@ +HETATM 1 C1 UNL 1 -3.972 -3.893 1.033 1.00 0.00 C +HETATM 2 N1 UNL 1 -4.080 -2.809 0.080 1.00 0.00 N +HETATM 3 C2 UNL 1 -5.139 -2.724 -0.898 1.00 0.00 C +HETATM 4 C3 UNL 1 -4.894 -1.345 -1.591 1.00 0.00 C +HETATM 5 N2 UNL 1 -3.879 -0.709 -0.766 1.00 0.00 N +HETATM 6 C4 UNL 1 -3.369 -1.621 0.146 1.00 0.00 C +HETATM 7 O1 UNL 1 -2.448 -1.415 0.922 1.00 0.00 O +HETATM 8 C5 UNL 1 -3.168 0.476 -1.195 1.00 0.00 C +HETATM 9 N3 UNL 1 -3.141 1.640 -0.322 1.00 0.00 N +HETATM 10 C6 UNL 1 -2.519 1.610 0.974 1.00 0.00 C +HETATM 11 C7 UNL 1 -1.667 2.910 1.088 1.00 0.00 C +HETATM 12 N4 UNL 1 -1.982 3.618 -0.123 1.00 0.00 N +HETATM 13 C8 UNL 1 -2.780 2.845 -0.962 1.00 0.00 C +HETATM 14 O2 UNL 1 -3.078 3.134 -2.113 1.00 0.00 O +HETATM 15 C9 UNL 1 -1.227 4.744 -0.633 1.00 0.00 C +HETATM 16 N5 UNL 1 0.192 4.721 -0.384 1.00 0.00 N +HETATM 17 C10 UNL 1 0.959 5.848 0.103 1.00 0.00 C +HETATM 18 C11 UNL 1 2.448 5.436 -0.186 1.00 0.00 C +HETATM 19 N6 UNL 1 2.345 4.132 -0.780 1.00 0.00 N +HETATM 20 C12 UNL 1 1.017 3.790 -1.019 1.00 0.00 C +HETATM 21 O3 UNL 1 0.617 2.827 -1.652 1.00 0.00 O +HETATM 22 C13 UNL 1 3.455 3.311 -1.194 1.00 0.00 C +HETATM 23 N7 UNL 1 3.915 2.350 -0.219 1.00 0.00 N +HETATM 24 C14 UNL 1 4.697 2.627 0.959 1.00 0.00 C +HETATM 25 C15 UNL 1 5.188 1.219 1.368 1.00 0.00 C +HETATM 26 N8 UNL 1 4.367 0.302 0.634 1.00 0.00 N +HETATM 27 C16 UNL 1 3.597 0.992 -0.304 1.00 0.00 C +HETATM 28 O4 UNL 1 2.766 0.514 -1.054 1.00 0.00 O +HETATM 29 C17 UNL 1 4.006 -0.973 1.204 1.00 0.00 C +HETATM 30 N9 UNL 1 3.243 -1.881 0.404 1.00 0.00 N +HETATM 31 C18 UNL 1 3.791 -2.845 -0.532 1.00 0.00 C +HETATM 32 C19 UNL 1 2.538 -3.639 -1.027 1.00 0.00 C +HETATM 33 N10 UNL 1 1.452 -3.069 -0.248 1.00 0.00 N +HETATM 34 C20 UNL 1 1.874 -1.987 0.514 1.00 0.00 C +HETATM 35 O5 UNL 1 1.157 -1.280 1.211 1.00 0.00 O +HETATM 36 C21 UNL 1 0.057 -3.374 -0.431 1.00 0.00 C +HETATM 37 N11 UNL 1 -0.476 -4.416 0.425 1.00 0.00 N +HETATM 38 C22 UNL 1 -0.394 -4.221 1.854 1.00 0.00 C +HETATM 39 C23 UNL 1 -1.839 -4.015 2.346 1.00 0.00 C +HETATM 40 N12 UNL 1 -2.644 -4.416 1.218 1.00 0.00 N +HETATM 41 C24 UNL 1 -1.840 -4.684 0.100 1.00 0.00 C +HETATM 42 O6 UNL 1 -2.226 -4.904 -1.037 1.00 0.00 O +HETATM 43 N13 UNL 1 -1.949 -4.871 3.498 1.00 0.00 N +HETATM 44 C25 UNL 1 -0.812 -5.654 3.648 1.00 0.00 C +HETATM 45 O7 UNL 1 -0.596 -6.435 4.559 1.00 0.00 O +HETATM 46 N14 UNL 1 0.035 -5.396 2.581 1.00 0.00 N +HETATM 47 C26 UNL 1 1.230 -6.156 2.294 1.00 0.00 C +HETATM 48 C27 UNL 1 0.888 -7.558 1.838 1.00 0.00 C +HETATM 49 C28 UNL 1 0.882 -8.621 2.756 1.00 0.00 C +HETATM 50 C29 UNL 1 0.455 -9.896 2.378 1.00 0.00 C +HETATM 51 C30 UNL 1 0.014 -10.131 1.069 1.00 0.00 C +HETATM 52 C31 UNL 1 0.023 -9.088 0.143 1.00 0.00 C +HETATM 53 C32 UNL 1 0.443 -7.811 0.526 1.00 0.00 C +HETATM 54 C33 UNL 1 -3.106 -4.954 4.359 1.00 0.00 C +HETATM 55 C34 UNL 1 -4.108 -6.033 3.976 1.00 0.00 C +HETATM 56 C35 UNL 1 -5.463 -5.713 3.783 1.00 0.00 C +HETATM 57 C36 UNL 1 -6.400 -6.715 3.505 1.00 0.00 C +HETATM 58 C37 UNL 1 -5.999 -8.049 3.447 1.00 0.00 C +HETATM 59 C38 UNL 1 -4.664 -8.386 3.632 1.00 0.00 C +HETATM 60 C39 UNL 1 -3.722 -7.386 3.902 1.00 0.00 C +HETATM 61 N15 UNL 1 2.489 -3.358 -2.446 1.00 0.00 N +HETATM 62 C40 UNL 1 3.586 -2.588 -2.841 1.00 0.00 C +HETATM 63 O8 UNL 1 3.893 -2.323 -3.996 1.00 0.00 O +HETATM 64 N16 UNL 1 4.334 -2.253 -1.721 1.00 0.00 N +HETATM 65 C41 UNL 1 5.700 -1.788 -1.832 1.00 0.00 C +HETATM 66 C42 UNL 1 6.681 -2.927 -2.002 1.00 0.00 C +HETATM 67 C43 UNL 1 6.992 -3.400 -3.288 1.00 0.00 C +HETATM 68 C44 UNL 1 7.870 -4.468 -3.461 1.00 0.00 C +HETATM 69 C45 UNL 1 8.447 -5.082 -2.349 1.00 0.00 C +HETATM 70 C46 UNL 1 8.142 -4.623 -1.068 1.00 0.00 C +HETATM 71 C47 UNL 1 7.266 -3.553 -0.893 1.00 0.00 C +HETATM 72 C48 UNL 1 1.857 -4.244 -3.410 1.00 0.00 C +HETATM 73 C49 UNL 1 2.597 -5.549 -3.597 1.00 0.00 C +HETATM 74 C50 UNL 1 3.714 -5.626 -4.435 1.00 0.00 C +HETATM 75 C51 UNL 1 4.409 -6.830 -4.592 1.00 0.00 C +HETATM 76 C52 UNL 1 3.990 -7.967 -3.905 1.00 0.00 C +HETATM 77 C53 UNL 1 2.880 -7.903 -3.064 1.00 0.00 C +HETATM 78 C54 UNL 1 2.184 -6.703 -2.913 1.00 0.00 C +HETATM 79 N17 UNL 1 6.568 1.201 0.955 1.00 0.00 N +HETATM 80 C55 UNL 1 7.015 2.502 0.736 1.00 0.00 C +HETATM 81 O9 UNL 1 8.181 2.851 0.651 1.00 0.00 O +HETATM 82 N18 UNL 1 5.916 3.370 0.743 1.00 0.00 N +HETATM 83 C56 UNL 1 6.102 4.712 1.266 1.00 0.00 C +HETATM 84 C57 UNL 1 6.184 4.756 2.785 1.00 0.00 C +HETATM 85 C58 UNL 1 5.069 5.104 3.567 1.00 0.00 C +HETATM 86 C59 UNL 1 5.151 5.116 4.963 1.00 0.00 C +HETATM 87 C60 UNL 1 6.349 4.776 5.596 1.00 0.00 C +HETATM 88 C61 UNL 1 7.461 4.432 4.835 1.00 0.00 C +HETATM 89 C62 UNL 1 7.381 4.420 3.441 1.00 0.00 C +HETATM 90 C63 UNL 1 7.492 0.134 1.293 1.00 0.00 C +HETATM 91 C64 UNL 1 7.877 0.104 2.752 1.00 0.00 C +HETATM 92 C65 UNL 1 8.988 0.833 3.199 1.00 0.00 C +HETATM 93 C66 UNL 1 9.367 0.804 4.545 1.00 0.00 C +HETATM 94 C67 UNL 1 8.636 0.053 5.455 1.00 0.00 C +HETATM 95 C68 UNL 1 7.522 -0.667 5.036 1.00 0.00 C +HETATM 96 C69 UNL 1 7.146 -0.646 3.690 1.00 0.00 C +HETATM 97 N19 UNL 1 2.923 6.509 -1.024 1.00 0.00 N +HETATM 98 C70 UNL 1 2.045 7.584 -0.964 1.00 0.00 C +HETATM 99 O10 UNL 1 2.360 8.748 -1.165 1.00 0.00 O +HETATM 100 N20 UNL 1 0.796 7.117 -0.566 1.00 0.00 N +HETATM 101 C71 UNL 1 -0.257 8.083 -0.272 1.00 0.00 C +HETATM 102 C72 UNL 1 -0.738 8.760 -1.544 1.00 0.00 C +HETATM 103 C73 UNL 1 -0.267 10.040 -1.890 1.00 0.00 C +HETATM 104 C74 UNL 1 -0.590 10.607 -3.129 1.00 0.00 C +HETATM 105 C75 UNL 1 -1.393 9.914 -4.027 1.00 0.00 C +HETATM 106 C76 UNL 1 -1.904 8.659 -3.682 1.00 0.00 C +HETATM 107 C77 UNL 1 -1.572 8.087 -2.447 1.00 0.00 C +HETATM 108 C78 UNL 1 4.272 6.706 -1.516 1.00 0.00 C +HETATM 109 C79 UNL 1 4.234 6.974 -3.011 1.00 0.00 C +HETATM 110 C80 UNL 1 3.916 5.948 -3.915 1.00 0.00 C +HETATM 111 C81 UNL 1 3.747 6.220 -5.274 1.00 0.00 C +HETATM 112 C82 UNL 1 3.897 7.521 -5.747 1.00 0.00 C +HETATM 113 C83 UNL 1 4.217 8.550 -4.866 1.00 0.00 C +HETATM 114 C84 UNL 1 4.388 8.278 -3.504 1.00 0.00 C +HETATM 115 N21 UNL 1 -2.127 3.524 2.316 1.00 0.00 N +HETATM 116 C85 UNL 1 -3.041 2.712 2.971 1.00 0.00 C +HETATM 117 O11 UNL 1 -3.456 2.872 4.108 1.00 0.00 O +HETATM 118 N22 UNL 1 -3.422 1.707 2.102 1.00 0.00 N +HETATM 119 C86 UNL 1 -4.642 0.959 2.293 1.00 0.00 C +HETATM 120 C87 UNL 1 -5.883 1.773 1.977 1.00 0.00 C +HETATM 121 C88 UNL 1 -6.526 1.671 0.737 1.00 0.00 C +HETATM 122 C89 UNL 1 -7.670 2.433 0.459 1.00 0.00 C +HETATM 123 C90 UNL 1 -8.177 3.315 1.416 1.00 0.00 C +HETATM 124 C91 UNL 1 -7.538 3.435 2.646 1.00 0.00 C +HETATM 125 C92 UNL 1 -6.405 2.673 2.927 1.00 0.00 C +HETATM 126 C93 UNL 1 -1.567 4.702 2.930 1.00 0.00 C +HETATM 127 C94 UNL 1 -2.634 5.737 3.247 1.00 0.00 C +HETATM 128 C95 UNL 1 -3.071 5.919 4.574 1.00 0.00 C +HETATM 129 C96 UNL 1 -4.107 6.804 4.869 1.00 0.00 C +HETATM 130 C97 UNL 1 -4.741 7.510 3.853 1.00 0.00 C +HETATM 131 C98 UNL 1 -4.321 7.345 2.532 1.00 0.00 C +HETATM 132 C99 UNL 1 -3.290 6.450 2.236 1.00 0.00 C +HETATM 133 N23 UNL 1 -4.502 -1.704 -2.947 1.00 0.00 N +HETATM 134 CA0 UNL 1 -4.687 -3.074 -3.162 1.00 0.00 C +HETATM 135 O12 UNL 1 -4.652 -3.626 -4.251 1.00 0.00 O +HETATM 136 N24 UNL 1 -5.013 -3.684 -1.963 1.00 0.00 N +HETATM 137 CA1 UNL 1 -5.524 -5.041 -1.911 1.00 0.00 C +HETATM 138 CA2 UNL 1 -7.032 -5.064 -1.820 1.00 0.00 C +HETATM 139 CA3 UNL 1 -7.801 -4.794 -2.964 1.00 0.00 C +HETATM 140 CA4 UNL 1 -9.190 -4.770 -2.895 1.00 0.00 C +HETATM 141 CA5 UNL 1 -9.833 -5.017 -1.681 1.00 0.00 C +HETATM 142 CA6 UNL 1 -9.083 -5.278 -0.533 1.00 0.00 C +HETATM 143 CA7 UNL 1 -7.689 -5.304 -0.602 1.00 0.00 C +HETATM 144 CA8 UNL 1 -4.621 -0.806 -4.088 1.00 0.00 C +HETATM 145 CA9 UNL 1 -6.045 -0.393 -4.384 1.00 0.00 C +HETATM 146 CB0 UNL 1 -6.565 0.824 -3.923 1.00 0.00 C +HETATM 147 CB1 UNL 1 -7.880 1.194 -4.204 1.00 0.00 C +HETATM 148 CB2 UNL 1 -8.697 0.339 -4.959 1.00 0.00 C +HETATM 149 CB3 UNL 1 -8.197 -0.879 -5.416 1.00 0.00 C +HETATM 150 CB4 UNL 1 -6.881 -1.249 -5.130 1.00 0.00 C +HETATM 151 H1 UNL 1 -4.349 -3.526 1.992 1.00 0.00 H +HETATM 152 H2 UNL 1 -4.606 -4.727 0.728 1.00 0.00 H +HETATM 153 H3 UNL 1 -6.119 -2.760 -0.411 1.00 0.00 H +HETATM 154 H4 UNL 1 -5.813 -0.747 -1.603 1.00 0.00 H +HETATM 155 H5 UNL 1 -2.128 0.210 -1.451 1.00 0.00 H +HETATM 156 H6 UNL 1 -3.662 0.820 -2.104 1.00 0.00 H +HETATM 157 H7 UNL 1 -1.854 0.750 1.093 1.00 0.00 H +HETATM 158 H8 UNL 1 -0.601 2.679 1.144 1.00 0.00 H +HETATM 159 H9 UNL 1 -1.379 4.833 -1.714 1.00 0.00 H +HETATM 160 H10 UNL 1 -1.649 5.625 -0.159 1.00 0.00 H +HETATM 161 H11 UNL 1 0.806 5.985 1.181 1.00 0.00 H +HETATM 162 H12 UNL 1 3.025 5.391 0.747 1.00 0.00 H +HETATM 163 H13 UNL 1 3.134 2.763 -2.089 1.00 0.00 H +HETATM 164 H14 UNL 1 4.302 3.920 -1.493 1.00 0.00 H +HETATM 165 H15 UNL 1 4.042 3.087 1.704 1.00 0.00 H +HETATM 166 H16 UNL 1 5.103 1.081 2.456 1.00 0.00 H +HETATM 167 H17 UNL 1 4.920 -1.492 1.512 1.00 0.00 H +HETATM 168 H18 UNL 1 3.439 -0.749 2.112 1.00 0.00 H +HETATM 169 H19 UNL 1 4.506 -3.502 -0.036 1.00 0.00 H +HETATM 170 H20 UNL 1 2.636 -4.713 -0.815 1.00 0.00 H +HETATM 171 H21 UNL 1 -0.138 -3.623 -1.477 1.00 0.00 H +HETATM 172 H22 UNL 1 -0.510 -2.475 -0.195 1.00 0.00 H +HETATM 173 H23 UNL 1 0.265 -3.402 2.153 1.00 0.00 H +HETATM 174 H24 UNL 1 -2.030 -2.980 2.633 1.00 0.00 H +HETATM 175 H25 UNL 1 1.830 -5.643 1.538 1.00 0.00 H +HETATM 176 H26 UNL 1 1.827 -6.205 3.209 1.00 0.00 H +HETATM 177 H27 UNL 1 1.175 -8.444 3.796 1.00 0.00 H +HETATM 178 H28 UNL 1 0.420 -10.696 3.115 1.00 0.00 H +HETATM 179 H29 UNL 1 -0.335 -11.119 0.782 1.00 0.00 H +HETATM 180 H30 UNL 1 -0.346 -9.263 -0.872 1.00 0.00 H +HETATM 181 H31 UNL 1 0.394 -7.000 -0.195 1.00 0.00 H +HETATM 182 H32 UNL 1 -3.590 -3.969 4.377 1.00 0.00 H +HETATM 183 H33 UNL 1 -2.764 -5.171 5.380 1.00 0.00 H +HETATM 184 H34 UNL 1 -5.801 -4.680 3.857 1.00 0.00 H +HETATM 185 H35 UNL 1 -7.446 -6.452 3.378 1.00 0.00 H +HETATM 186 H36 UNL 1 -6.732 -8.828 3.251 1.00 0.00 H +HETATM 187 H37 UNL 1 -4.349 -9.425 3.597 1.00 0.00 H +HETATM 188 H38 UNL 1 -2.684 -7.677 4.066 1.00 0.00 H +HETATM 189 H39 UNL 1 5.779 -1.105 -2.685 1.00 0.00 H +HETATM 190 H40 UNL 1 5.955 -1.208 -0.947 1.00 0.00 H +HETATM 191 H41 UNL 1 6.538 -2.938 -4.162 1.00 0.00 H +HETATM 192 H42 UNL 1 8.101 -4.822 -4.462 1.00 0.00 H +HETATM 193 H43 UNL 1 9.126 -5.920 -2.485 1.00 0.00 H +HETATM 194 H44 UNL 1 8.594 -5.105 -0.205 1.00 0.00 H +HETATM 195 H45 UNL 1 7.040 -3.215 0.116 1.00 0.00 H +HETATM 196 H46 UNL 1 0.827 -4.439 -3.101 1.00 0.00 H +HETATM 197 H47 UNL 1 1.799 -3.727 -4.381 1.00 0.00 H +HETATM 198 H48 UNL 1 4.059 -4.747 -4.974 1.00 0.00 H +HETATM 199 H49 UNL 1 5.274 -6.874 -5.252 1.00 0.00 H +HETATM 200 H50 UNL 1 4.524 -8.903 -4.030 1.00 0.00 H +HETATM 201 H51 UNL 1 2.554 -8.793 -2.526 1.00 0.00 H +HETATM 202 H52 UNL 1 1.311 -6.672 -2.261 1.00 0.00 H +HETATM 203 H53 UNL 1 5.274 5.330 0.924 1.00 0.00 H +HETATM 204 H54 UNL 1 7.016 5.140 0.844 1.00 0.00 H +HETATM 205 H55 UNL 1 4.130 5.383 3.099 1.00 0.00 H +HETATM 206 H56 UNL 1 4.289 5.393 5.562 1.00 0.00 H +HETATM 207 H57 UNL 1 6.423 4.797 6.685 1.00 0.00 H +HETATM 208 H58 UNL 1 8.395 4.167 5.328 1.00 0.00 H +HETATM 209 H59 UNL 1 8.267 4.151 2.873 1.00 0.00 H +HETATM 210 H60 UNL 1 7.039 -0.819 1.009 1.00 0.00 H +HETATM 211 H61 UNL 1 8.399 0.245 0.681 1.00 0.00 H +HETATM 212 H62 UNL 1 9.571 1.426 2.490 1.00 0.00 H +HETATM 213 H63 UNL 1 10.243 1.363 4.868 1.00 0.00 H +HETATM 214 H64 UNL 1 8.930 0.024 6.498 1.00 0.00 H +HETATM 215 H65 UNL 1 6.949 -1.254 5.751 1.00 0.00 H +HETATM 216 H66 UNL 1 6.281 -1.229 3.386 1.00 0.00 H +HETATM 217 H67 UNL 1 -1.092 7.581 0.213 1.00 0.00 H +HETATM 218 H68 UNL 1 0.127 8.820 0.441 1.00 0.00 H +HETATM 219 H69 UNL 1 0.400 10.580 -1.222 1.00 0.00 H +HETATM 220 H70 UNL 1 -0.177 11.576 -3.402 1.00 0.00 H +HETATM 221 H71 UNL 1 -1.624 10.344 -5.003 1.00 0.00 H +HETATM 222 H72 UNL 1 -2.522 8.112 -4.385 1.00 0.00 H +HETATM 223 H73 UNL 1 -1.949 7.092 -2.224 1.00 0.00 H +HETATM 224 H74 UNL 1 4.897 5.839 -1.311 1.00 0.00 H +HETATM 225 H75 UNL 1 4.719 7.555 -0.982 1.00 0.00 H +HETATM 226 H76 UNL 1 3.746 4.934 -3.567 1.00 0.00 H +HETATM 227 H77 UNL 1 3.473 5.417 -5.958 1.00 0.00 H +HETATM 228 H78 UNL 1 3.737 7.736 -6.801 1.00 0.00 H +HETATM 229 H79 UNL 1 4.300 9.573 -5.227 1.00 0.00 H +HETATM 230 H80 UNL 1 4.583 9.105 -2.822 1.00 0.00 H +HETATM 231 H81 UNL 1 -4.615 0.049 1.706 1.00 0.00 H +HETATM 232 H82 UNL 1 -4.697 0.650 3.348 1.00 0.00 H +HETATM 233 H83 UNL 1 -6.137 1.005 -0.033 1.00 0.00 H +HETATM 234 H84 UNL 1 -8.157 2.340 -0.503 1.00 0.00 H +HETATM 235 H85 UNL 1 -9.062 3.902 1.201 1.00 0.00 H +HETATM 236 H86 UNL 1 -7.910 4.135 3.390 1.00 0.00 H +HETATM 237 H87 UNL 1 -5.916 2.788 3.898 1.00 0.00 H +HETATM 238 H88 UNL 1 -0.819 5.141 2.272 1.00 0.00 H +HETATM 239 H89 UNL 1 -1.047 4.397 3.850 1.00 0.00 H +HETATM 240 H90 UNL 1 -2.627 5.337 5.380 1.00 0.00 H +HETATM 241 H91 UNL 1 -4.467 6.893 5.895 1.00 0.00 H +HETATM 242 H92 UNL 1 -5.565 8.179 4.081 1.00 0.00 H +HETATM 243 H93 UNL 1 -4.830 7.873 1.731 1.00 0.00 H +HETATM 244 H94 UNL 1 -3.023 6.309 1.193 1.00 0.00 H +HETATM 245 H95 UNL 1 -5.077 -5.576 -1.070 1.00 0.00 H +HETATM 246 H96 UNL 1 -5.219 -5.588 -2.814 1.00 0.00 H +HETATM 247 H97 UNL 1 -7.306 -4.598 -3.915 1.00 0.00 H +HETATM 248 H98 UNL 1 -9.772 -4.549 -3.786 1.00 0.00 H +HETATM 249 H99 UNL 1 -10.917 -4.987 -1.629 1.00 0.00 H +HETATM 250 HA0 UNL 1 -9.588 -5.456 0.414 1.00 0.00 H +HETATM 251 HA1 UNL 1 -7.119 -5.515 0.303 1.00 0.00 H +HETATM 252 HA2 UNL 1 -4.206 -1.304 -4.974 1.00 0.00 H +HETATM 253 HA3 UNL 1 -3.994 0.077 -3.934 1.00 0.00 H +HETATM 254 HA4 UNL 1 -5.940 1.513 -3.344 1.00 0.00 H +HETATM 255 HA5 UNL 1 -8.266 2.149 -3.858 1.00 0.00 H +HETATM 256 HA6 UNL 1 -9.711 0.637 -5.196 1.00 0.00 H +HETATM 257 HA7 UNL 1 -8.828 -1.546 -6.003 1.00 0.00 H +HETATM 258 HA8 UNL 1 -6.499 -2.199 -5.501 1.00 0.00 H +CONECT 1 2 40 151 152 +CONECT 2 3 6 +CONECT 3 4 136 153 +CONECT 4 5 133 154 +CONECT 5 6 8 +CONECT 6 7 7 +CONECT 8 9 155 156 +CONECT 9 10 13 +CONECT 10 11 118 157 +CONECT 11 12 115 158 +CONECT 12 13 15 +CONECT 13 14 14 +CONECT 15 16 159 160 +CONECT 16 17 20 +CONECT 17 18 100 161 +CONECT 18 19 97 162 +CONECT 19 20 22 +CONECT 20 21 21 +CONECT 22 23 163 164 +CONECT 23 24 27 +CONECT 24 25 82 165 +CONECT 25 26 79 166 +CONECT 26 27 29 +CONECT 27 28 28 +CONECT 29 30 167 168 +CONECT 30 31 34 +CONECT 31 32 64 169 +CONECT 32 33 61 170 +CONECT 33 34 36 +CONECT 34 35 35 +CONECT 36 37 171 172 +CONECT 37 38 41 +CONECT 38 39 46 173 +CONECT 39 40 43 174 +CONECT 40 41 +CONECT 41 42 42 +CONECT 43 44 54 +CONECT 44 45 45 46 +CONECT 46 47 +CONECT 47 48 175 176 +CONECT 48 49 49 53 +CONECT 49 50 177 +CONECT 50 51 51 178 +CONECT 51 52 179 +CONECT 52 53 53 180 +CONECT 53 181 +CONECT 54 55 182 183 +CONECT 55 56 56 60 +CONECT 56 57 184 +CONECT 57 58 58 185 +CONECT 58 59 186 +CONECT 59 60 60 187 +CONECT 60 188 +CONECT 61 62 72 +CONECT 62 63 63 64 +CONECT 64 65 +CONECT 65 66 189 190 +CONECT 66 67 67 71 +CONECT 67 68 191 +CONECT 68 69 69 192 +CONECT 69 70 193 +CONECT 70 71 71 194 +CONECT 71 195 +CONECT 72 73 196 197 +CONECT 73 74 74 78 +CONECT 74 75 198 +CONECT 75 76 76 199 +CONECT 76 77 200 +CONECT 77 78 78 201 +CONECT 78 202 +CONECT 79 80 90 +CONECT 80 81 81 82 +CONECT 82 83 +CONECT 83 84 203 204 +CONECT 84 85 85 89 +CONECT 85 86 205 +CONECT 86 87 87 206 +CONECT 87 88 207 +CONECT 88 89 89 208 +CONECT 89 209 +CONECT 90 91 210 211 +CONECT 91 92 92 96 +CONECT 92 93 212 +CONECT 93 94 94 213 +CONECT 94 95 214 +CONECT 95 96 96 215 +CONECT 96 216 +CONECT 97 98 108 +CONECT 98 99 99 100 +CONECT 100 101 +CONECT 101 102 217 218 +CONECT 102 103 103 107 +CONECT 103 104 219 +CONECT 104 105 105 220 +CONECT 105 106 221 +CONECT 106 107 107 222 +CONECT 107 223 +CONECT 108 109 224 225 +CONECT 109 110 110 114 +CONECT 110 111 226 +CONECT 111 112 112 227 +CONECT 112 113 228 +CONECT 113 114 114 229 +CONECT 114 230 +CONECT 115 116 126 +CONECT 116 117 117 118 +CONECT 118 119 +CONECT 119 120 231 232 +CONECT 120 121 121 125 +CONECT 121 122 233 +CONECT 122 123 123 234 +CONECT 123 124 235 +CONECT 124 125 125 236 +CONECT 125 237 +CONECT 126 127 238 239 +CONECT 127 128 128 132 +CONECT 128 129 240 +CONECT 129 130 130 241 +CONECT 130 131 242 +CONECT 131 132 132 243 +CONECT 132 244 +CONECT 133 134 144 +CONECT 134 135 135 136 +CONECT 136 137 +CONECT 137 138 245 246 +CONECT 138 139 139 143 +CONECT 139 140 247 +CONECT 140 141 141 248 +CONECT 141 142 249 +CONECT 142 143 143 250 +CONECT 143 251 +CONECT 144 145 252 253 +CONECT 145 146 146 150 +CONECT 146 147 254 +CONECT 147 148 148 255 +CONECT 148 149 256 +CONECT 149 150 150 257 +CONECT 150 258 +END diff --git a/structures_3d/XWDQZQAFBLCFDX-UGQLRSLGSA-N.sdf b/structures_3d/XWDQZQAFBLCFDX-UGQLRSLGSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..db272955f246a0b4e24ac8431280bacfda23f4b1 --- /dev/null +++ b/structures_3d/XWDQZQAFBLCFDX-UGQLRSLGSA-N.sdf @@ -0,0 +1,545 @@ + + RDKit 3D + +258282 0 0 0 0 0 0 0 0999 V2000 + -3.9725 -3.8935 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0800 -2.8087 0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1388 -2.7239 -0.8979 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.8945 -1.3447 -1.5913 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.8785 -0.7091 -0.7663 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3688 -1.6208 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4481 -1.4149 0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1678 0.4763 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1413 1.6395 -0.3225 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5188 1.6103 0.9740 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6668 2.9098 1.0880 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9821 3.6177 -0.1228 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7795 2.8451 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0779 3.1337 -2.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2273 4.7438 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1921 4.7206 -0.3845 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9592 5.8482 0.1034 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4480 5.4357 -0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3447 4.1322 -0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0169 3.7895 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6167 2.8271 -1.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4547 3.3105 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9153 2.3501 -0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6971 2.6266 0.9587 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1883 1.2193 1.3684 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3666 0.3015 0.6343 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5965 0.9918 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7658 0.5138 -1.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0062 -0.9733 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2432 -1.8808 0.4036 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7906 -2.8449 -0.5315 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5383 -3.6385 -1.0271 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4522 -3.0695 -0.2478 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8739 -1.9874 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1571 -1.2796 1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0574 -3.3743 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4757 -4.4158 0.4251 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3943 -4.2209 1.8535 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8393 -4.0153 2.3456 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6436 -4.4155 1.2176 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8399 -4.6839 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2265 -4.9044 -1.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9491 -4.8710 3.4981 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8117 -5.6537 3.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5956 -6.4355 4.5587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0346 -5.3964 2.5813 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2297 -6.1562 2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8880 -7.5582 1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8822 -8.6212 2.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 -9.8960 2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0143 -10.1310 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0232 -9.0878 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4432 -7.8111 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1064 -4.9540 4.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1077 -6.0334 3.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4626 -5.7129 3.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4001 -6.7148 3.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9988 -8.0491 3.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6638 -8.3855 3.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7217 -7.3861 3.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4891 -3.3585 -2.4457 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5857 -2.5877 -2.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8932 -2.3228 -3.9959 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3341 -2.2527 -1.7213 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7000 -1.7881 -1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6807 -2.9270 -2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9924 -3.4005 -3.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8702 -4.4678 -3.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4475 -5.0818 -2.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1423 -4.6225 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2663 -3.5529 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8569 -4.2441 -3.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5965 -5.5485 -3.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7144 -5.6262 -4.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4089 -6.8298 -4.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9897 -7.9667 -3.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8798 -7.9029 -3.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1842 -6.7027 -2.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5682 1.2013 0.9551 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0149 2.5024 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1812 2.8512 0.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9157 3.3698 0.7427 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1018 4.7119 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1844 4.7561 2.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0693 5.1038 3.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1511 5.1160 4.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3489 4.7762 5.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4610 4.4325 4.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3811 4.4203 3.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4918 0.1337 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8769 0.1036 2.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9884 0.8328 3.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3675 0.8040 4.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6358 0.0530 5.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5220 -0.6669 5.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1464 -0.6457 3.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9228 6.5088 -1.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0446 7.5840 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3596 8.7478 -1.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7956 7.1168 -0.5661 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2570 8.0835 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7384 8.7600 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2668 10.0395 -1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5902 10.6068 -3.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3931 9.9142 -4.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9041 8.6595 -3.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5719 8.0873 -2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2719 6.7058 -1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2343 6.9735 -3.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9156 5.9479 -3.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7469 6.2198 -5.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8967 7.5211 -5.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2166 8.5505 -4.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3883 8.2779 -3.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1267 3.5235 2.3163 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0409 2.7121 2.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4561 2.8719 4.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4217 1.7070 2.1018 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6420 0.9593 2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8829 1.7729 1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5256 1.6713 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6695 2.4327 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1770 3.3153 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5376 3.4352 2.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4046 2.6733 2.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5673 4.7018 2.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6336 5.7368 3.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0709 5.9190 4.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1073 6.8037 4.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7415 7.5102 3.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3213 7.3453 2.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2896 6.4496 2.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5019 -1.7044 -2.9468 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6870 -3.0742 -3.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6519 -3.6265 -4.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0127 -3.6838 -1.9634 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5239 -5.0406 -1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0321 -5.0641 -1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8014 -4.7943 -2.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1901 -4.7699 -2.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8332 -5.0170 -1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0828 -5.2781 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6886 -5.3042 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6215 -0.8059 -4.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0449 -0.3934 -4.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5649 0.8241 -3.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8802 1.1940 -4.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6966 0.3391 -4.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1973 -0.8790 -5.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8813 -1.2486 -5.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3492 -3.5261 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6057 -4.7273 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1192 -2.7598 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8129 -0.7473 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1282 0.2099 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6624 0.8198 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8541 0.7499 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6013 2.6795 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3789 4.8331 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6487 5.6245 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8061 5.9847 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0251 5.3907 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1337 2.7626 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3016 3.9203 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0416 3.0873 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1033 1.0806 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9204 -1.4918 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4391 -0.7491 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5056 -3.5023 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6362 -4.7133 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1385 -3.6235 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5098 -2.4755 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2655 -3.4020 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0301 -2.9800 2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8304 -5.6435 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 -6.2053 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1747 -8.4438 3.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4197 -10.6958 3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3352 -11.1191 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3457 -9.2634 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3941 -6.9998 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5904 -3.9694 4.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7643 -5.1708 5.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8014 -4.6800 3.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4458 -6.4519 3.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7320 -8.8276 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3491 -9.4252 3.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6845 -7.6774 4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7794 -1.1053 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9546 -1.2079 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5385 -2.9380 -4.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1011 -4.8219 -4.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1258 -5.9197 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5939 -5.1053 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0398 -3.2155 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8271 -4.4389 -3.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7993 -3.7275 -4.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0590 -4.7469 -4.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2740 -6.8736 -5.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5237 -8.9035 -4.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5541 -8.7928 -2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3109 -6.6718 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2739 5.3298 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0160 5.1398 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1296 5.3830 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2888 5.3933 5.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4231 4.7973 6.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3946 4.1673 5.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2670 4.1510 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0395 -0.8191 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3994 0.2446 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5709 1.4257 2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2431 1.3629 4.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9297 0.0240 6.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9493 -1.2540 5.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2806 -1.2293 3.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0922 7.5805 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1271 8.8198 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4003 10.5798 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1773 11.5759 -3.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6236 10.3437 -5.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5217 8.1118 -4.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9490 7.0922 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8973 5.8391 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7187 7.5545 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7460 4.9342 -3.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4729 5.4174 -5.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7367 7.7363 -6.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3002 9.5725 -5.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5830 9.1048 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6147 0.0494 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6970 0.6497 3.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1373 1.0046 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1567 2.3401 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0616 3.9020 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9099 4.1350 3.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9157 2.7880 3.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8195 5.1410 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0471 4.3973 3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6274 5.3373 5.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4666 6.8931 5.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5649 8.1793 4.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8296 7.8732 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0227 6.3090 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0768 -5.5756 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2192 -5.5877 -2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3064 -4.5985 -3.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7725 -4.5491 -3.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9174 -4.9871 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5880 -5.4564 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1193 -5.5148 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2056 -1.3044 -4.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9938 0.0770 -3.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9404 1.5129 -3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2665 2.1493 -3.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7114 0.6365 -5.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8278 -1.5462 -6.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4989 -2.1986 -5.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 12 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 19 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 26 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 2 0 + 33 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 2 0 + 39 43 1 0 + 43 44 1 0 + 44 45 2 0 + 44 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 2 0 + 49 50 1 0 + 50 51 2 0 + 51 52 1 0 + 52 53 2 0 + 43 54 1 0 + 54 55 1 0 + 55 56 2 0 + 56 57 1 0 + 57 58 2 0 + 58 59 1 0 + 59 60 2 0 + 32 61 1 0 + 61 62 1 0 + 62 63 2 0 + 62 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 2 0 + 67 68 1 0 + 68 69 2 0 + 69 70 1 0 + 70 71 2 0 + 61 72 1 0 + 72 73 1 0 + 73 74 2 0 + 74 75 1 0 + 75 76 2 0 + 76 77 1 0 + 77 78 2 0 + 25 79 1 0 + 79 80 1 0 + 80 81 2 0 + 80 82 1 0 + 82 83 1 0 + 83 84 1 0 + 84 85 2 0 + 85 86 1 0 + 86 87 2 0 + 87 88 1 0 + 88 89 2 0 + 79 90 1 0 + 90 91 1 0 + 91 92 2 0 + 92 93 1 0 + 93 94 2 0 + 94 95 1 0 + 95 96 2 0 + 18 97 1 0 + 97 98 1 0 + 98 99 2 0 + 98100 1 0 +100101 1 0 +101102 1 0 +102103 2 0 +103104 1 0 +104105 2 0 +105106 1 0 +106107 2 0 + 97108 1 0 +108109 1 0 +109110 2 0 +110111 1 0 +111112 2 0 +112113 1 0 +113114 2 0 + 11115 1 0 +115116 1 0 +116117 2 0 +116118 1 0 +118119 1 0 +119120 1 0 +120121 2 0 +121122 1 0 +122123 2 0 +123124 1 0 +124125 2 0 +115126 1 0 +126127 1 0 +127128 2 0 +128129 1 0 +129130 2 0 +130131 1 0 +131132 2 0 + 4133 1 0 +133134 1 0 +134135 2 0 +134136 1 0 +136137 1 0 +137138 1 0 +138139 2 0 +139140 1 0 +140141 2 0 +141142 1 0 +142143 2 0 +133144 1 0 +144145 1 0 +145146 2 0 +146147 1 0 +147148 2 0 +148149 1 0 +149150 2 0 + 40 1 1 0 + 53 48 1 0 + 60 55 1 0 + 71 66 1 0 + 78 73 1 0 + 89 84 1 0 + 96 91 1 0 +107102 1 0 +114109 1 0 +125120 1 0 +132127 1 0 +143138 1 0 +150145 1 0 + 6 2 1 0 + 34 30 1 0 + 41 37 1 0 +136 3 1 0 + 13 9 1 0 + 64 31 1 0 +118 10 1 0 + 20 16 1 0 + 46 38 1 0 +100 17 1 0 + 27 23 1 0 + 82 24 1 0 + 1151 1 0 + 1152 1 0 + 3153 1 1 + 4154 1 6 + 8155 1 0 + 8156 1 0 + 10157 1 1 + 11158 1 1 + 15159 1 0 + 15160 1 0 + 17161 1 1 + 18162 1 1 + 22163 1 0 + 22164 1 0 + 24165 1 1 + 25166 1 1 + 29167 1 0 + 29168 1 0 + 31169 1 1 + 32170 1 6 + 36171 1 0 + 36172 1 0 + 38173 1 6 + 39174 1 1 + 47175 1 0 + 47176 1 0 + 49177 1 0 + 50178 1 0 + 51179 1 0 + 52180 1 0 + 53181 1 0 + 54182 1 0 + 54183 1 0 + 56184 1 0 + 57185 1 0 + 58186 1 0 + 59187 1 0 + 60188 1 0 + 65189 1 0 + 65190 1 0 + 67191 1 0 + 68192 1 0 + 69193 1 0 + 70194 1 0 + 71195 1 0 + 72196 1 0 + 72197 1 0 + 74198 1 0 + 75199 1 0 + 76200 1 0 + 77201 1 0 + 78202 1 0 + 83203 1 0 + 83204 1 0 + 85205 1 0 + 86206 1 0 + 87207 1 0 + 88208 1 0 + 89209 1 0 + 90210 1 0 + 90211 1 0 + 92212 1 0 + 93213 1 0 + 94214 1 0 + 95215 1 0 + 96216 1 0 +101217 1 0 +101218 1 0 +103219 1 0 +104220 1 0 +105221 1 0 +106222 1 0 +107223 1 0 +108224 1 0 +108225 1 0 +110226 1 0 +111227 1 0 +112228 1 0 +113229 1 0 +114230 1 0 +119231 1 0 +119232 1 0 +121233 1 0 +122234 1 0 +123235 1 0 +124236 1 0 +125237 1 0 +126238 1 0 +126239 1 0 +128240 1 0 +129241 1 0 +130242 1 0 +131243 1 0 +132244 1 0 +137245 1 0 +137246 1 0 +139247 1 0 +140248 1 0 +141249 1 0 +142250 1 0 +143251 1 0 +144252 1 0 +144253 1 0 +146254 1 0 +147255 1 0 +148256 1 0 +149257 1 0 +150258 1 0 +M END diff --git a/structures_3d/XWDQZQAFBLCFDX-UGQLRSLGSA-N.xyz b/structures_3d/XWDQZQAFBLCFDX-UGQLRSLGSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d4368bd16a5e4b20b340764287cd528cad85ae8b --- /dev/null +++ b/structures_3d/XWDQZQAFBLCFDX-UGQLRSLGSA-N.xyz @@ -0,0 +1,260 @@ +258 + +C -3.972457 -3.893477 1.033325 +N -4.079992 -2.808689 0.080277 +C -5.138800 -2.723878 -0.897854 +C -4.894475 -1.344710 -1.591326 +N -3.878513 -0.709135 -0.766287 +C -3.368800 -1.620796 0.145682 +O -2.448069 -1.414939 0.922412 +C -3.167831 0.476263 -1.195134 +N -3.141317 1.639510 -0.322467 +C -2.518835 1.610268 0.973987 +C -1.666802 2.909784 1.087982 +N -1.982141 3.617662 -0.122765 +C -2.779542 2.845090 -0.961922 +O -3.077882 3.133733 -2.113287 +C -1.227254 4.743774 -0.632539 +N 0.192065 4.720583 -0.384464 +C 0.959170 5.848215 0.103363 +C 2.448007 5.435698 -0.185743 +N 2.344675 4.132168 -0.780078 +C 1.016887 3.789507 -1.019419 +O 0.616710 2.827087 -1.652079 +C 3.454718 3.310525 -1.194059 +N 3.915316 2.350062 -0.219411 +C 4.697096 2.626636 0.958699 +C 5.188278 1.219259 1.368388 +N 4.366647 0.301531 0.634295 +C 3.596534 0.991777 -0.303798 +O 2.765766 0.513845 -1.053960 +C 4.006170 -0.973273 1.204004 +N 3.243180 -1.880791 0.403626 +C 3.790590 -2.844882 -0.531520 +C 2.538287 -3.638543 -1.027092 +N 1.452249 -3.069487 -0.247799 +C 1.873876 -1.987368 0.513773 +O 1.157106 -1.279568 1.210753 +C 0.057394 -3.374334 -0.431489 +N -0.475721 -4.415812 0.425139 +C -0.394300 -4.220866 1.853543 +C -1.839274 -4.015297 2.345597 +N -2.643553 -4.415549 1.217615 +C -1.839884 -4.683918 0.100453 +O -2.226480 -4.904356 -1.036598 +N -1.949134 -4.870997 3.498141 +C -0.811690 -5.653678 3.647864 +O -0.595643 -6.435498 4.558671 +N 0.034589 -5.396434 2.581311 +C 1.229703 -6.156233 2.294057 +C 0.887995 -7.558162 1.837634 +C 0.882240 -8.621221 2.756059 +C 0.454765 -9.895987 2.378498 +C 0.014309 -10.131026 1.069353 +C 0.023205 -9.087788 0.142982 +C 0.443248 -7.811077 0.526494 +C -3.106386 -4.953953 4.358928 +C -4.107696 -6.033368 3.975510 +C -5.462608 -5.712854 3.782915 +C -6.400058 -6.714785 3.504621 +C -5.998830 -8.049124 3.447315 +C -4.663820 -8.385503 3.631746 +C -3.721654 -7.386123 3.902318 +N 2.489139 -3.358452 -2.445715 +C 3.585738 -2.587731 -2.841157 +O 3.893186 -2.322772 -3.995907 +N 4.334089 -2.252718 -1.721309 +C 5.699956 -1.788055 -1.832429 +C 6.680732 -2.926973 -2.001854 +C 6.992353 -3.400483 -3.287860 +C 7.870192 -4.467816 -3.461200 +C 8.447478 -5.081776 -2.348909 +C 8.142349 -4.622547 -1.067613 +C 7.266338 -3.552894 -0.892927 +C 1.856902 -4.244143 -3.409759 +C 2.596529 -5.548525 -3.597292 +C 3.714436 -5.626221 -4.435015 +C 4.408861 -6.829751 -4.592487 +C 3.989741 -7.966682 -3.905092 +C 2.879820 -7.902946 -3.063982 +C 2.184186 -6.702696 -2.913461 +N 6.568201 1.201275 0.955070 +C 7.014937 2.502410 0.735746 +O 8.181241 2.851229 0.650812 +N 5.915674 3.369849 0.742730 +C 6.101848 4.711915 1.266372 +C 6.184394 4.756078 2.785221 +C 5.069341 5.103776 3.566830 +C 5.151052 5.115978 4.963063 +C 6.348882 4.776192 5.596394 +C 7.461034 4.432477 4.834995 +C 7.381116 4.420336 3.441327 +C 7.491764 0.133713 1.292509 +C 7.876946 0.103607 2.752127 +C 8.988372 0.832837 3.198620 +C 9.367473 0.803980 4.544761 +C 8.635753 0.053045 5.454899 +C 7.522008 -0.666898 5.035783 +C 7.146435 -0.645739 3.689661 +N 2.922846 6.508811 -1.023951 +C 2.044619 7.583986 -0.963524 +O 2.359642 8.747834 -1.164655 +N 0.795648 7.116758 -0.566097 +C -0.256956 8.083491 -0.272498 +C -0.738447 8.759961 -1.543770 +C -0.266756 10.039516 -1.889811 +C -0.590197 10.606793 -3.129236 +C -1.393104 9.914217 -4.026980 +C -1.904098 8.659456 -3.681657 +C -1.571909 8.087255 -2.447035 +C 4.271895 6.705777 -1.516388 +C 4.234343 6.973541 -3.010992 +C 3.915619 5.947877 -3.914522 +C 3.746867 6.219759 -5.274483 +C 3.896706 7.521080 -5.747072 +C 4.216567 8.550495 -4.865705 +C 4.388327 8.277862 -3.504256 +N -2.126729 3.523549 2.316301 +C -3.040867 2.712141 2.971397 +O -3.456091 2.871910 4.108327 +N -3.421667 1.707001 2.101823 +C -4.642016 0.959318 2.293292 +C -5.882915 1.772862 1.977057 +C -6.525575 1.671274 0.737475 +C -7.669516 2.432714 0.458743 +C -8.176984 3.315279 1.416280 +C -7.537628 3.435233 2.645632 +C -6.404625 2.673315 2.927073 +C -1.567295 4.701774 2.930096 +C -2.633552 5.736792 3.246840 +C -3.070881 5.919044 4.573685 +C -4.107290 6.803671 4.869493 +C -4.741494 7.510174 3.852700 +C -4.321330 7.345314 2.532387 +C -3.289629 6.449619 2.236320 +N -4.501858 -1.704398 -2.946825 +C -4.687005 -3.074197 -3.162471 +O -4.651896 -3.626451 -4.251100 +N -5.012700 -3.683848 -1.963425 +C -5.523912 -5.040605 -1.910871 +C -7.032135 -5.064114 -1.819872 +C -7.801411 -4.794346 -2.963552 +C -9.190072 -4.769855 -2.894582 +C -9.833156 -5.017014 -1.681268 +C -9.082757 -5.278063 -0.533135 +C -7.688649 -5.304190 -0.601508 +C -4.621454 -0.805870 -4.087620 +C -6.044931 -0.393447 -4.384089 +C -6.564926 0.824058 -3.922597 +C -7.880153 1.193983 -4.204382 +C -8.696577 0.339064 -4.959047 +C -8.197337 -0.878967 -5.416199 +C -6.881296 -1.248553 -5.129816 +H -4.349187 -3.526080 1.992205 +H -4.605688 -4.727303 0.727727 +H -6.119202 -2.759769 -0.410553 +H -5.812907 -0.747326 -1.602843 +H -2.128167 0.209897 -1.451078 +H -3.662353 0.819850 -2.104020 +H -1.854134 0.749858 1.093484 +H -0.601292 2.679498 1.143660 +H -1.378909 4.833057 -1.714296 +H -1.648682 5.624534 -0.158980 +H 0.806102 5.984694 1.180678 +H 3.025086 5.390660 0.747408 +H 3.133730 2.762644 -2.088945 +H 4.301575 3.920307 -1.493247 +H 4.041613 3.087264 1.703920 +H 5.103272 1.080592 2.455541 +H 4.920428 -1.491815 1.511887 +H 3.439127 -0.749095 2.112212 +H 4.505640 -3.502278 -0.035653 +H 2.636233 -4.713289 -0.814663 +H -0.138463 -3.623464 -1.476546 +H -0.509787 -2.475456 -0.194530 +H 0.265450 -3.402029 2.153085 +H -2.030144 -2.979952 2.632976 +H 1.830412 -5.643463 1.537865 +H 1.826701 -6.205267 3.208764 +H 1.174699 -8.443804 3.795621 +H 0.419685 -10.695769 3.115481 +H -0.335178 -11.119134 0.781720 +H -0.345694 -9.263388 -0.872357 +H 0.394102 -6.999756 -0.195447 +H -3.590364 -3.969397 4.377386 +H -2.764288 -5.170789 5.380191 +H -5.801441 -4.680007 3.856764 +H -7.445805 -6.451903 3.377963 +H -6.732024 -8.827645 3.250652 +H -4.349120 -9.425179 3.597431 +H -2.684485 -7.677368 4.066073 +H 5.779437 -1.105275 -2.685313 +H 5.954631 -1.207896 -0.946643 +H 6.538464 -2.937966 -4.162019 +H 8.101083 -4.821873 -4.461585 +H 9.125845 -5.919733 -2.484518 +H 8.593856 -5.105312 -0.204761 +H 7.039815 -3.215474 0.116330 +H 0.827091 -4.438884 -3.100858 +H 1.799267 -3.727467 -4.380776 +H 4.058961 -4.746915 -4.974355 +H 5.274007 -6.873554 -5.251796 +H 4.523672 -8.903472 -4.030043 +H 2.554111 -8.792814 -2.526249 +H 1.310880 -6.671843 -2.261245 +H 5.273881 5.329779 0.923910 +H 7.016022 5.139812 0.844151 +H 4.129591 5.383003 3.099283 +H 4.288811 5.393265 5.561865 +H 6.423065 4.797254 6.684710 +H 8.394626 4.167278 5.327684 +H 8.266971 4.151027 2.873303 +H 7.039467 -0.819114 1.008685 +H 8.399385 0.244618 0.680547 +H 9.570895 1.425710 2.490154 +H 10.243123 1.362862 4.867640 +H 8.929730 0.024032 6.498199 +H 6.949259 -1.254021 5.750636 +H 6.280604 -1.229268 3.385707 +H -1.092228 7.580512 0.213381 +H 0.127073 8.819823 0.440832 +H 0.400264 10.579799 -1.222237 +H -0.177258 11.575930 -3.401623 +H -1.623572 10.343708 -5.002563 +H -2.521731 8.111756 -4.385269 +H -1.949035 7.092209 -2.224352 +H 4.897259 5.839113 -1.311228 +H 4.718707 7.554526 -0.982376 +H 3.746048 4.934172 -3.566797 +H 3.472915 5.417439 -5.958145 +H 3.736733 7.736316 -6.800777 +H 4.300155 9.572514 -5.227307 +H 4.582964 9.104820 -2.822349 +H -4.614686 0.049425 1.705553 +H -4.697014 0.649662 3.347705 +H -6.137301 1.004643 -0.032933 +H -8.156656 2.340129 -0.503444 +H -9.061559 3.902044 1.201228 +H -7.909892 4.134967 3.390490 +H -5.915685 2.788031 3.897863 +H -0.819470 5.141005 2.271866 +H -1.047142 4.397257 3.849908 +H -2.627365 5.337287 5.379977 +H -4.466553 6.893146 5.895060 +H -5.564926 8.179336 4.080673 +H -4.829598 7.873201 1.730883 +H -3.022720 6.308950 1.192559 +H -5.076835 -5.575648 -1.070473 +H -5.219160 -5.587698 -2.814155 +H -7.306428 -4.598453 -3.914503 +H -9.772474 -4.549125 -3.786358 +H -10.917432 -4.987081 -1.629040 +H -9.588006 -5.456450 0.414318 +H -7.119281 -5.514842 0.303307 +H -4.205608 -1.304434 -4.973826 +H -3.993766 0.077014 -3.933980 +H -5.940419 1.512941 -3.343780 +H -8.266466 2.149341 -3.857534 +H -9.711387 0.636539 -5.196350 +H -8.827829 -1.546153 -6.002652 +H -6.498859 -2.198581 -5.500851 diff --git a/structures_3d/XXEWFEBMSGLYBY-ZETCQYMHSA-N.pdb b/structures_3d/XXEWFEBMSGLYBY-ZETCQYMHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..86a8e1fbc318c4fb93daf738d85ef9d17f0156e3 --- /dev/null +++ b/structures_3d/XXEWFEBMSGLYBY-ZETCQYMHSA-N.pdb @@ -0,0 +1,42 @@ +HETATM 1 C1 UNL 1 4.066 -0.873 -0.247 1.00 0.00 C +HETATM 2 N1 UNL 1 2.730 -0.273 -0.254 1.00 0.00 N +HETATM 3 C2 UNL 1 2.835 1.141 -0.624 1.00 0.00 C +HETATM 4 C3 UNL 1 2.070 -0.440 1.050 1.00 0.00 C +HETATM 5 C4 UNL 1 0.616 -0.915 0.909 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.321 0.095 0.242 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.772 -0.402 0.261 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.770 0.619 -0.304 1.00 0.00 C +HETATM 9 C8 UNL 1 -4.207 0.089 -0.158 1.00 0.00 C +HETATM 10 O1 UNL 1 -4.660 -0.554 0.775 1.00 0.00 O +HETATM 11 O2 UNL 1 -5.014 0.442 -1.186 1.00 0.00 O +HETATM 12 N2 UNL 1 -2.467 0.934 -1.720 1.00 0.00 N +HETATM 13 H1 UNL 1 4.541 -0.770 -1.229 1.00 0.00 H +HETATM 14 H2 UNL 1 4.002 -1.949 -0.046 1.00 0.00 H +HETATM 15 H3 UNL 1 4.721 -0.417 0.504 1.00 0.00 H +HETATM 16 H4 UNL 1 3.259 1.242 -1.629 1.00 0.00 H +HETATM 17 H5 UNL 1 3.468 1.703 0.073 1.00 0.00 H +HETATM 18 H6 UNL 1 1.853 1.623 -0.653 1.00 0.00 H +HETATM 19 H7 UNL 1 2.586 -1.207 1.644 1.00 0.00 H +HETATM 20 H8 UNL 1 2.115 0.476 1.653 1.00 0.00 H +HETATM 21 H9 UNL 1 0.239 -1.141 1.915 1.00 0.00 H +HETATM 22 H10 UNL 1 0.593 -1.859 0.351 1.00 0.00 H +HETATM 23 H11 UNL 1 -0.257 1.056 0.766 1.00 0.00 H +HETATM 24 H12 UNL 1 -0.008 0.258 -0.794 1.00 0.00 H +HETATM 25 H13 UNL 1 -2.052 -0.639 1.296 1.00 0.00 H +HETATM 26 H14 UNL 1 -1.845 -1.345 -0.296 1.00 0.00 H +HETATM 27 H15 UNL 1 -2.720 1.552 0.269 1.00 0.00 H +HETATM 28 H16 UNL 1 -5.882 0.058 -0.939 1.00 0.00 H +HETATM 29 H17 UNL 1 -3.278 1.434 -2.096 1.00 0.00 H +HETATM 30 H18 UNL 1 -2.438 0.062 -2.249 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 4 +CONECT 3 16 17 18 +CONECT 4 5 19 20 +CONECT 5 6 21 22 +CONECT 6 7 23 24 +CONECT 7 8 25 26 +CONECT 8 9 12 27 +CONECT 9 10 10 11 +CONECT 11 28 +CONECT 12 29 30 +END diff --git a/structures_3d/XXEWFEBMSGLYBY-ZETCQYMHSA-N.sdf b/structures_3d/XXEWFEBMSGLYBY-ZETCQYMHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6f5944c0b8ffff66ea6be13bc691896553d69826 --- /dev/null +++ b/structures_3d/XXEWFEBMSGLYBY-ZETCQYMHSA-N.sdf @@ -0,0 +1,64 @@ + + RDKit 3D + + 30 29 0 0 0 0 0 0 0 0999 V2000 + 4.0660 -0.8733 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7302 -0.2733 -0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8346 1.1413 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0700 -0.4404 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6160 -0.9146 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3215 0.0951 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7722 -0.4019 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7703 0.6186 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2071 0.0893 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6601 -0.5538 0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0144 0.4422 -1.1859 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4672 0.9338 -1.7198 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5413 -0.7697 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0025 -1.9486 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7207 -0.4170 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2593 1.2419 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4675 1.7032 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8530 1.6231 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5860 -1.2074 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1150 0.4758 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2387 -1.1406 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5926 -1.8594 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2573 1.0564 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0077 0.2577 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0523 -0.6389 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8447 -1.3454 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7201 1.5517 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8823 0.0585 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2783 1.4338 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4379 0.0620 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 12 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 3 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 6 23 1 0 + 6 24 1 0 + 7 25 1 0 + 7 26 1 0 + 8 27 1 0 + 11 28 1 0 + 12 29 1 0 + 12 30 1 0 +M END diff --git a/structures_3d/XXEWFEBMSGLYBY-ZETCQYMHSA-N.xyz b/structures_3d/XXEWFEBMSGLYBY-ZETCQYMHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..15a206feac2a132b62d0e6c12ee50283353f042a --- /dev/null +++ b/structures_3d/XXEWFEBMSGLYBY-ZETCQYMHSA-N.xyz @@ -0,0 +1,32 @@ +30 + +C 4.065960 -0.873333 -0.247313 +N 2.730194 -0.273298 -0.254002 +C 2.834642 1.141267 -0.623681 +C 2.070040 -0.440435 1.050311 +C 0.615980 -0.914579 0.909092 +C -0.321488 0.095054 0.242494 +C -1.772167 -0.401900 0.260927 +C -2.770315 0.618563 -0.303704 +C -4.207071 0.089330 -0.157713 +O -4.660104 -0.553807 0.775412 +O -5.014421 0.442201 -1.185864 +N -2.467177 0.933780 -1.719805 +H 4.541253 -0.769692 -1.229303 +H 4.002461 -1.948641 -0.045728 +H 4.720718 -0.417016 0.504102 +H 3.259328 1.241915 -1.628915 +H 3.467508 1.703244 0.073283 +H 1.853033 1.623100 -0.652651 +H 2.586010 -1.207379 1.644008 +H 2.115017 0.475810 1.653284 +H 0.238724 -1.140571 1.914707 +H 0.592553 -1.859371 0.350860 +H -0.257258 1.056367 0.765813 +H -0.007747 0.257655 -0.793859 +H -2.052317 -0.638850 1.295688 +H -1.844710 -1.345432 -0.296444 +H -2.720101 1.551692 0.268877 +H -5.882347 0.058468 -0.939109 +H -3.278272 1.433842 -2.095809 +H -2.437927 0.062016 -2.249303 diff --git a/structures_3d/XXFANTYPKDIONG-UHFFFAOYSA-N.pdb b/structures_3d/XXFANTYPKDIONG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8d8488a66d8343b2042af7547a7cbc2b151564b4 --- /dev/null +++ b/structures_3d/XXFANTYPKDIONG-UHFFFAOYSA-N.pdb @@ -0,0 +1,254 @@ +HETATM 1 C1 UNL 1 9.424 -2.134 2.123 1.00 0.00 C +HETATM 2 C2 UNL 1 9.246 -0.804 1.384 1.00 0.00 C +HETATM 3 C3 UNL 1 9.421 0.408 2.318 1.00 0.00 C +HETATM 4 C4 UNL 1 8.691 1.656 1.768 1.00 0.00 C +HETATM 5 C5 UNL 1 8.534 1.591 0.249 1.00 0.00 C +HETATM 6 C6 UNL 1 7.751 0.301 -0.133 1.00 0.00 C +HETATM 7 O1 UNL 1 7.929 -0.772 0.801 1.00 0.00 O +HETATM 8 O2 UNL 1 6.348 0.615 -0.141 1.00 0.00 O +HETATM 9 C7 UNL 1 5.622 -0.260 -1.018 1.00 0.00 C +HETATM 10 C8 UNL 1 4.121 -0.337 -0.637 1.00 0.00 C +HETATM 11 C9 UNL 1 3.309 -1.326 -1.511 1.00 0.00 C +HETATM 12 C10 UNL 1 3.072 -0.718 -2.916 1.00 0.00 C +HETATM 13 C11 UNL 1 2.512 0.707 -2.812 1.00 0.00 C +HETATM 14 C12 UNL 1 3.307 1.607 -1.824 1.00 0.00 C +HETATM 15 O3 UNL 1 3.452 0.937 -0.585 1.00 0.00 O +HETATM 16 O4 UNL 1 2.506 2.790 -1.704 1.00 0.00 O +HETATM 17 C13 UNL 1 2.803 3.705 -0.628 1.00 0.00 C +HETATM 18 C14 UNL 1 2.234 5.094 -1.020 1.00 0.00 C +HETATM 19 O5 UNL 1 0.795 5.087 -0.873 1.00 0.00 O +HETATM 20 C15 UNL 1 0.342 4.976 0.477 1.00 0.00 C +HETATM 21 C16 UNL 1 1.385 4.326 1.415 1.00 0.00 C +HETATM 22 C17 UNL 1 2.121 3.212 0.679 1.00 0.00 C +HETATM 23 O6 UNL 1 3.094 2.672 1.588 1.00 0.00 O +HETATM 24 O7 UNL 1 2.359 5.295 1.882 1.00 0.00 O +HETATM 25 O8 UNL 1 0.043 6.290 0.979 1.00 0.00 O +HETATM 26 C18 UNL 1 -1.314 6.764 0.794 1.00 0.00 C +HETATM 27 C19 UNL 1 -2.009 6.411 -0.554 1.00 0.00 C +HETATM 28 O9 UNL 1 -2.864 5.270 -0.404 1.00 0.00 O +HETATM 29 C20 UNL 1 -3.937 5.385 0.545 1.00 0.00 C +HETATM 30 C21 UNL 1 -3.620 6.343 1.717 1.00 0.00 C +HETATM 31 C22 UNL 1 -2.129 6.292 2.009 1.00 0.00 C +HETATM 32 O10 UNL 1 -1.856 7.140 3.144 1.00 0.00 O +HETATM 33 O11 UNL 1 -4.350 6.059 2.925 1.00 0.00 O +HETATM 34 O12 UNL 1 -4.145 4.063 1.050 1.00 0.00 O +HETATM 35 C23 UNL 1 -5.538 3.729 1.223 1.00 0.00 C +HETATM 36 C24 UNL 1 -5.640 2.502 2.157 1.00 0.00 C +HETATM 37 O13 UNL 1 -5.231 1.310 1.470 1.00 0.00 O +HETATM 38 C25 UNL 1 -6.037 0.981 0.333 1.00 0.00 C +HETATM 39 C26 UNL 1 -6.961 2.134 -0.137 1.00 0.00 C +HETATM 40 C27 UNL 1 -6.147 3.423 -0.155 1.00 0.00 C +HETATM 41 O14 UNL 1 -6.988 4.509 -0.576 1.00 0.00 O +HETATM 42 O15 UNL 1 -7.510 1.962 -1.454 1.00 0.00 O +HETATM 43 O16 UNL 1 -6.859 -0.157 0.624 1.00 0.00 O +HETATM 44 C28 UNL 1 -6.134 -1.391 0.763 1.00 0.00 C +HETATM 45 C29 UNL 1 -5.604 -1.950 -0.584 1.00 0.00 C +HETATM 46 O17 UNL 1 -5.129 -3.307 -0.518 1.00 0.00 O +HETATM 47 C30 UNL 1 -4.906 -3.787 0.800 1.00 0.00 C +HETATM 48 C31 UNL 1 -6.235 -3.803 1.593 1.00 0.00 C +HETATM 49 C32 UNL 1 -6.994 -2.464 1.461 1.00 0.00 C +HETATM 50 O18 UNL 1 -8.227 -2.661 0.748 1.00 0.00 O +HETATM 51 O19 UNL 1 -7.098 -4.871 1.137 1.00 0.00 O +HETATM 52 O20 UNL 1 -4.393 -5.124 0.734 1.00 0.00 O +HETATM 53 C33 UNL 1 -3.004 -5.157 0.371 1.00 0.00 C +HETATM 54 C34 UNL 1 -2.319 -6.382 0.985 1.00 0.00 C +HETATM 55 O21 UNL 1 -0.982 -6.437 0.463 1.00 0.00 O +HETATM 56 C35 UNL 1 -0.963 -6.925 -0.876 1.00 0.00 C +HETATM 57 C36 UNL 1 -2.104 -6.355 -1.766 1.00 0.00 C +HETATM 58 C37 UNL 1 -2.805 -5.115 -1.170 1.00 0.00 C +HETATM 59 O22 UNL 1 -2.082 -3.924 -1.554 1.00 0.00 O +HETATM 60 O23 UNL 1 -3.112 -7.380 -1.923 1.00 0.00 O +HETATM 61 O24 UNL 1 0.323 -6.800 -1.495 1.00 0.00 O +HETATM 62 C38 UNL 1 0.934 -5.506 -1.501 1.00 0.00 C +HETATM 63 C39 UNL 1 1.759 -5.158 -0.225 1.00 0.00 C +HETATM 64 O25 UNL 1 2.403 -3.862 -0.381 1.00 0.00 O +HETATM 65 C40 UNL 1 3.266 -3.789 -1.525 1.00 0.00 C +HETATM 66 O26 UNL 1 4.014 -2.568 -1.571 1.00 0.00 O +HETATM 67 C41 UNL 1 2.488 -4.049 -2.826 1.00 0.00 C +HETATM 68 C42 UNL 1 1.814 -5.421 -2.758 1.00 0.00 C +HETATM 69 O27 UNL 1 2.772 -6.490 -2.732 1.00 0.00 O +HETATM 70 O28 UNL 1 3.328 -3.933 -3.978 1.00 0.00 O +HETATM 71 C43 UNL 1 2.762 -6.214 0.297 1.00 0.00 C +HETATM 72 O29 UNL 1 2.206 -7.510 0.417 1.00 0.00 O +HETATM 73 C44 UNL 1 -2.225 -6.291 2.518 1.00 0.00 C +HETATM 74 O30 UNL 1 -3.497 -6.224 3.148 1.00 0.00 O +HETATM 75 C45 UNL 1 -6.631 -1.924 -1.723 1.00 0.00 C +HETATM 76 O31 UNL 1 -5.971 -2.199 -2.963 1.00 0.00 O +HETATM 77 C46 UNL 1 -4.792 2.672 3.423 1.00 0.00 C +HETATM 78 O32 UNL 1 -5.231 3.770 4.213 1.00 0.00 O +HETATM 79 C47 UNL 1 -2.762 7.575 -1.231 1.00 0.00 C +HETATM 80 O33 UNL 1 -1.930 8.719 -1.338 1.00 0.00 O +HETATM 81 C48 UNL 1 2.525 5.491 -2.469 1.00 0.00 C +HETATM 82 O34 UNL 1 2.036 6.810 -2.758 1.00 0.00 O +HETATM 83 O35 UNL 1 1.137 0.585 -2.385 1.00 0.00 O +HETATM 84 O36 UNL 1 4.264 -0.749 -3.707 1.00 0.00 O +HETATM 85 O37 UNL 1 9.846 1.591 -0.334 1.00 0.00 O +HETATM 86 O38 UNL 1 7.419 1.800 2.426 1.00 0.00 O +HETATM 87 O39 UNL 1 8.938 0.129 3.645 1.00 0.00 O +HETATM 88 O40 UNL 1 9.580 -3.198 1.179 1.00 0.00 O +HETATM 89 H1 UNL 1 8.550 -2.364 2.743 1.00 0.00 H +HETATM 90 H2 UNL 1 10.323 -2.117 2.746 1.00 0.00 H +HETATM 91 H3 UNL 1 9.967 -0.769 0.557 1.00 0.00 H +HETATM 92 H4 UNL 1 10.492 0.609 2.422 1.00 0.00 H +HETATM 93 H5 UNL 1 9.282 2.537 2.047 1.00 0.00 H +HETATM 94 H6 UNL 1 8.004 2.473 -0.114 1.00 0.00 H +HETATM 95 H7 UNL 1 8.074 -0.043 -1.126 1.00 0.00 H +HETATM 96 H8 UNL 1 6.056 -1.266 -0.972 1.00 0.00 H +HETATM 97 H9 UNL 1 5.764 0.135 -2.027 1.00 0.00 H +HETATM 98 H10 UNL 1 4.097 -0.709 0.395 1.00 0.00 H +HETATM 99 H11 UNL 1 2.333 -1.453 -1.028 1.00 0.00 H +HETATM 100 H12 UNL 1 2.339 -1.342 -3.441 1.00 0.00 H +HETATM 101 H13 UNL 1 2.491 1.182 -3.799 1.00 0.00 H +HETATM 102 H14 UNL 1 4.289 1.877 -2.237 1.00 0.00 H +HETATM 103 H15 UNL 1 3.897 3.787 -0.527 1.00 0.00 H +HETATM 104 H16 UNL 1 2.637 5.887 -0.379 1.00 0.00 H +HETATM 105 H17 UNL 1 -0.553 4.344 0.468 1.00 0.00 H +HETATM 106 H18 UNL 1 0.895 3.959 2.321 1.00 0.00 H +HETATM 107 H19 UNL 1 1.418 2.401 0.451 1.00 0.00 H +HETATM 108 H20 UNL 1 3.634 3.418 1.899 1.00 0.00 H +HETATM 109 H21 UNL 1 1.846 6.117 2.014 1.00 0.00 H +HETATM 110 H22 UNL 1 -1.198 7.850 0.853 1.00 0.00 H +HETATM 111 H23 UNL 1 -1.246 6.123 -1.277 1.00 0.00 H +HETATM 112 H24 UNL 1 -4.820 5.748 0.010 1.00 0.00 H +HETATM 113 H25 UNL 1 -3.896 7.369 1.444 1.00 0.00 H +HETATM 114 H26 UNL 1 -1.836 5.287 2.331 1.00 0.00 H +HETATM 115 H27 UNL 1 -0.890 7.268 3.175 1.00 0.00 H +HETATM 116 H28 UNL 1 -3.898 6.601 3.610 1.00 0.00 H +HETATM 117 H29 UNL 1 -6.056 4.572 1.696 1.00 0.00 H +HETATM 118 H30 UNL 1 -6.683 2.371 2.480 1.00 0.00 H +HETATM 119 H31 UNL 1 -5.352 0.734 -0.485 1.00 0.00 H +HETATM 120 H32 UNL 1 -7.827 2.233 0.530 1.00 0.00 H +HETATM 121 H33 UNL 1 -5.364 3.350 -0.921 1.00 0.00 H +HETATM 122 H34 UNL 1 -7.535 4.140 -1.301 1.00 0.00 H +HETATM 123 H35 UNL 1 -7.330 1.055 -1.760 1.00 0.00 H +HETATM 124 H36 UNL 1 -5.281 -1.213 1.433 1.00 0.00 H +HETATM 125 H37 UNL 1 -4.736 -1.356 -0.890 1.00 0.00 H +HETATM 126 H38 UNL 1 -4.180 -3.138 1.312 1.00 0.00 H +HETATM 127 H39 UNL 1 -6.007 -4.018 2.646 1.00 0.00 H +HETATM 128 H40 UNL 1 -7.292 -2.109 2.450 1.00 0.00 H +HETATM 129 H41 UNL 1 -8.371 -3.632 0.756 1.00 0.00 H +HETATM 130 H42 UNL 1 -6.487 -5.572 0.825 1.00 0.00 H +HETATM 131 H43 UNL 1 -2.507 -4.281 0.805 1.00 0.00 H +HETATM 132 H44 UNL 1 -2.881 -7.295 0.748 1.00 0.00 H +HETATM 133 H45 UNL 1 -1.101 -8.008 -0.799 1.00 0.00 H +HETATM 134 H46 UNL 1 -1.727 -6.138 -2.772 1.00 0.00 H +HETATM 135 H47 UNL 1 -3.782 -5.029 -1.665 1.00 0.00 H +HETATM 136 H48 UNL 1 -1.463 -3.706 -0.831 1.00 0.00 H +HETATM 137 H49 UNL 1 -2.757 -8.035 -2.555 1.00 0.00 H +HETATM 138 H50 UNL 1 0.164 -4.739 -1.617 1.00 0.00 H +HETATM 139 H51 UNL 1 1.034 -5.013 0.583 1.00 0.00 H +HETATM 140 H52 UNL 1 4.049 -4.545 -1.429 1.00 0.00 H +HETATM 141 H53 UNL 1 1.690 -3.302 -2.930 1.00 0.00 H +HETATM 142 H54 UNL 1 1.209 -5.596 -3.653 1.00 0.00 H +HETATM 143 H55 UNL 1 2.275 -7.286 -2.453 1.00 0.00 H +HETATM 144 H56 UNL 1 3.815 -3.098 -3.882 1.00 0.00 H +HETATM 145 H57 UNL 1 3.654 -6.284 -0.323 1.00 0.00 H +HETATM 146 H58 UNL 1 3.104 -5.898 1.287 1.00 0.00 H +HETATM 147 H59 UNL 1 2.866 -8.063 0.869 1.00 0.00 H +HETATM 148 H60 UNL 1 -1.645 -5.408 2.814 1.00 0.00 H +HETATM 149 H61 UNL 1 -1.685 -7.164 2.910 1.00 0.00 H +HETATM 150 H62 UNL 1 -4.008 -7.003 2.869 1.00 0.00 H +HETATM 151 H63 UNL 1 -7.118 -0.957 -1.817 1.00 0.00 H +HETATM 152 H64 UNL 1 -7.392 -2.697 -1.595 1.00 0.00 H +HETATM 153 H65 UNL 1 -5.455 -3.012 -2.807 1.00 0.00 H +HETATM 154 H66 UNL 1 -3.726 2.795 3.196 1.00 0.00 H +HETATM 155 H67 UNL 1 -4.861 1.773 4.040 1.00 0.00 H +HETATM 156 H68 UNL 1 -4.952 4.590 3.746 1.00 0.00 H +HETATM 157 H69 UNL 1 -3.674 7.857 -0.707 1.00 0.00 H +HETATM 158 H70 UNL 1 -3.062 7.263 -2.238 1.00 0.00 H +HETATM 159 H71 UNL 1 -2.236 9.234 -2.103 1.00 0.00 H +HETATM 160 H72 UNL 1 2.034 4.815 -3.178 1.00 0.00 H +HETATM 161 H73 UNL 1 3.605 5.494 -2.664 1.00 0.00 H +HETATM 162 H74 UNL 1 1.504 7.112 -1.992 1.00 0.00 H +HETATM 163 H75 UNL 1 1.131 0.793 -1.423 1.00 0.00 H +HETATM 164 H76 UNL 1 3.994 -0.659 -4.645 1.00 0.00 H +HETATM 165 H77 UNL 1 9.787 2.024 -1.201 1.00 0.00 H +HETATM 166 H78 UNL 1 6.793 1.161 2.015 1.00 0.00 H +HETATM 167 H79 UNL 1 8.175 0.730 3.775 1.00 0.00 H +HETATM 168 H80 UNL 1 9.626 -4.021 1.694 1.00 0.00 H +CONECT 1 2 88 89 90 +CONECT 2 3 7 91 +CONECT 3 4 87 92 +CONECT 4 5 86 93 +CONECT 5 6 85 94 +CONECT 6 7 8 95 +CONECT 8 9 +CONECT 9 10 96 97 +CONECT 10 11 15 98 +CONECT 11 12 66 99 +CONECT 12 13 84 100 +CONECT 13 14 83 101 +CONECT 14 15 16 102 +CONECT 16 17 +CONECT 17 18 22 103 +CONECT 18 19 81 104 +CONECT 19 20 +CONECT 20 21 25 105 +CONECT 21 22 24 106 +CONECT 22 23 107 +CONECT 23 108 +CONECT 24 109 +CONECT 25 26 +CONECT 26 27 31 110 +CONECT 27 28 79 111 +CONECT 28 29 +CONECT 29 30 34 112 +CONECT 30 31 33 113 +CONECT 31 32 114 +CONECT 32 115 +CONECT 33 116 +CONECT 34 35 +CONECT 35 36 40 117 +CONECT 36 37 77 118 +CONECT 37 38 +CONECT 38 39 43 119 +CONECT 39 40 42 120 +CONECT 40 41 121 +CONECT 41 122 +CONECT 42 123 +CONECT 43 44 +CONECT 44 45 49 124 +CONECT 45 46 75 125 +CONECT 46 47 +CONECT 47 48 52 126 +CONECT 48 49 51 127 +CONECT 49 50 128 +CONECT 50 129 +CONECT 51 130 +CONECT 52 53 +CONECT 53 54 58 131 +CONECT 54 55 73 132 +CONECT 55 56 +CONECT 56 57 61 133 +CONECT 57 58 60 134 +CONECT 58 59 135 +CONECT 59 136 +CONECT 60 137 +CONECT 61 62 +CONECT 62 63 68 138 +CONECT 63 64 71 139 +CONECT 64 65 +CONECT 65 66 67 140 +CONECT 67 68 70 141 +CONECT 68 69 142 +CONECT 69 143 +CONECT 70 144 +CONECT 71 72 145 146 +CONECT 72 147 +CONECT 73 74 148 149 +CONECT 74 150 +CONECT 75 76 151 152 +CONECT 76 153 +CONECT 77 78 154 155 +CONECT 78 156 +CONECT 79 80 157 158 +CONECT 80 159 +CONECT 81 82 160 161 +CONECT 82 162 +CONECT 83 163 +CONECT 84 164 +CONECT 85 165 +CONECT 86 166 +CONECT 87 167 +CONECT 88 168 +END diff --git a/structures_3d/XXFANTYPKDIONG-UHFFFAOYSA-N.sdf b/structures_3d/XXFANTYPKDIONG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c796e0fc9764b7f97fa97ec751da625425476fca --- /dev/null +++ b/structures_3d/XXFANTYPKDIONG-UHFFFAOYSA-N.sdf @@ -0,0 +1,349 @@ + + RDKit 3D + +168176 0 0 0 0 0 0 0 0999 V2000 + 9.4245 -2.1344 2.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2463 -0.8038 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4215 0.4085 2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6912 1.6559 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5344 1.5908 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7508 0.3008 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9294 -0.7719 0.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3480 0.6155 -0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6219 -0.2601 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1211 -0.3367 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3091 -1.3265 -1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0724 -0.7182 -2.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5121 0.7069 -2.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3075 1.6066 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4522 0.9371 -0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5065 2.7904 -1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8035 3.7054 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2335 5.0937 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7945 5.0875 -0.8734 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3417 4.9762 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3848 4.3264 1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1213 3.2124 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0938 2.6716 1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3592 5.2948 1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0428 6.2895 0.9786 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3145 6.7640 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0094 6.4112 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8639 5.2697 -0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9373 5.3854 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6204 6.3434 1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1287 6.2921 2.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8562 7.1398 3.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3502 6.0590 2.9246 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1447 4.0629 1.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5376 3.7292 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6401 2.5018 2.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2310 1.3104 1.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0366 0.9814 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9608 2.1341 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1469 3.4233 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9877 4.5092 -0.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5102 1.9623 -1.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8587 -0.1570 0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1338 -1.3910 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6044 -1.9500 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1288 -3.3068 -0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9059 -3.7873 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2350 -3.8026 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9935 -2.4641 1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2268 -2.6609 0.7477 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0985 -4.8713 1.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3931 -5.1244 0.7342 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0042 -5.1566 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3192 -6.3819 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9819 -6.4373 0.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9628 -6.9253 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1040 -6.3548 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8051 -5.1147 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0822 -3.9240 -1.5542 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1117 -7.3799 -1.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3235 -6.8004 -1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9338 -5.5057 -1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7592 -5.1578 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4027 -3.8621 -0.3808 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2660 -3.7894 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0141 -2.5678 -1.5711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4884 -4.0486 -2.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8139 -5.4209 -2.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7723 -6.4901 -2.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3276 -3.9329 -3.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7620 -6.2135 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2058 -7.5096 0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2249 -6.2907 2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4971 -6.2241 3.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6307 -1.9239 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9714 -2.1992 -2.9634 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7918 2.6721 3.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2310 3.7697 4.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7618 7.5748 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9305 8.7193 -1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5251 5.4911 -2.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0358 6.8104 -2.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1374 0.5849 -2.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2641 -0.7488 -3.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8461 1.5911 -0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4194 1.7999 2.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9380 0.1292 3.6451 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5802 -3.1980 1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5499 -2.3635 2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3225 -2.1168 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9671 -0.7691 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4919 0.6092 2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2816 2.5371 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0043 2.4733 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0743 -0.0430 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0557 -1.2662 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7639 0.1354 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0972 -0.7092 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3333 -1.4534 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3393 -1.3416 -3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4908 1.1821 -3.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2889 1.8771 -2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8966 3.7871 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6374 5.8867 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5533 4.3440 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8948 3.9587 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4181 2.4009 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6341 3.4177 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8460 6.1174 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1976 7.8504 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2458 6.1229 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8196 5.7480 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8965 7.3689 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8359 5.2866 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8899 7.2678 3.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8976 6.6007 3.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0561 4.5721 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6835 2.3706 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3519 0.7341 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8272 2.2328 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3637 3.3504 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5352 4.1398 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3296 1.0554 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2809 -1.2129 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7358 -1.3564 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1799 -3.1379 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0069 -4.0181 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2921 -2.1090 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3713 -3.6317 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4870 -5.5723 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5075 -4.2808 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8810 -7.2948 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1012 -8.0077 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7274 -6.1379 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7823 -5.0289 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4632 -3.7064 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7568 -8.0351 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1643 -4.7387 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0339 -5.0130 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0486 -4.5451 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6897 -3.3020 -2.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2090 -5.5965 -3.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2754 -7.2859 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8151 -3.0984 -3.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6543 -6.2837 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1039 -5.8977 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8658 -8.0629 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6453 -5.4075 2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6849 -7.1636 2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0075 -7.0025 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1181 -0.9567 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3923 -2.6968 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4548 -3.0122 -2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7259 2.7948 3.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8612 1.7733 4.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9521 4.5903 3.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6742 7.8569 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0623 7.2627 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2361 9.2345 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0335 4.8151 -3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6050 5.4937 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5043 7.1121 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1305 0.7927 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9943 -0.6586 -4.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7871 2.0244 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7933 1.1613 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1749 0.7302 3.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6257 -4.0208 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 21 24 1 0 + 20 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 30 33 1 0 + 29 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 39 42 1 0 + 38 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 48 51 1 0 + 47 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 57 60 1 0 + 56 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 65 67 1 0 + 67 68 1 0 + 68 69 1 0 + 67 70 1 0 + 63 71 1 0 + 71 72 1 0 + 54 73 1 0 + 73 74 1 0 + 45 75 1 0 + 75 76 1 0 + 36 77 1 0 + 77 78 1 0 + 27 79 1 0 + 79 80 1 0 + 18 81 1 0 + 81 82 1 0 + 13 83 1 0 + 12 84 1 0 + 5 85 1 0 + 4 86 1 0 + 3 87 1 0 + 1 88 1 0 + 7 2 1 0 + 15 10 1 0 + 66 11 1 0 + 22 17 1 0 + 31 26 1 0 + 40 35 1 0 + 49 44 1 0 + 58 53 1 0 + 68 62 1 0 + 1 89 1 0 + 1 90 1 0 + 2 91 1 0 + 3 92 1 0 + 4 93 1 0 + 5 94 1 0 + 6 95 1 0 + 9 96 1 0 + 9 97 1 0 + 10 98 1 0 + 11 99 1 0 + 12100 1 0 + 13101 1 0 + 14102 1 0 + 17103 1 0 + 18104 1 0 + 20105 1 0 + 21106 1 0 + 22107 1 0 + 23108 1 0 + 24109 1 0 + 26110 1 0 + 27111 1 0 + 29112 1 0 + 30113 1 0 + 31114 1 0 + 32115 1 0 + 33116 1 0 + 35117 1 0 + 36118 1 0 + 38119 1 0 + 39120 1 0 + 40121 1 0 + 41122 1 0 + 42123 1 0 + 44124 1 0 + 45125 1 0 + 47126 1 0 + 48127 1 0 + 49128 1 0 + 50129 1 0 + 51130 1 0 + 53131 1 0 + 54132 1 0 + 56133 1 0 + 57134 1 0 + 58135 1 0 + 59136 1 0 + 60137 1 0 + 62138 1 0 + 63139 1 0 + 65140 1 0 + 67141 1 0 + 68142 1 0 + 69143 1 0 + 70144 1 0 + 71145 1 0 + 71146 1 0 + 72147 1 0 + 73148 1 0 + 73149 1 0 + 74150 1 0 + 75151 1 0 + 75152 1 0 + 76153 1 0 + 77154 1 0 + 77155 1 0 + 78156 1 0 + 79157 1 0 + 79158 1 0 + 80159 1 0 + 81160 1 0 + 81161 1 0 + 82162 1 0 + 83163 1 0 + 84164 1 0 + 85165 1 0 + 86166 1 0 + 87167 1 0 + 88168 1 0 +M END diff --git a/structures_3d/XXFANTYPKDIONG-UHFFFAOYSA-N.xyz b/structures_3d/XXFANTYPKDIONG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f7a709d04d35a3a8452cc89871145e324a4f1f2f --- /dev/null +++ b/structures_3d/XXFANTYPKDIONG-UHFFFAOYSA-N.xyz @@ -0,0 +1,170 @@ +168 + +C 9.424485 -2.134437 2.122614 +C 9.246253 -0.803773 1.383972 +C 9.421479 0.408474 2.317900 +C 8.691206 1.655916 1.767871 +C 8.534447 1.590766 0.248978 +C 7.750811 0.300806 -0.132897 +O 7.929448 -0.771860 0.800501 +O 6.348044 0.615472 -0.141433 +C 5.621873 -0.260084 -1.017518 +C 4.121117 -0.336682 -0.637411 +C 3.309119 -1.326481 -1.511257 +C 3.072396 -0.718223 -2.916238 +C 2.512107 0.706940 -2.812037 +C 3.307469 1.606621 -1.823933 +O 3.452183 0.937068 -0.584919 +O 2.506463 2.790365 -1.703640 +C 2.803467 3.705375 -0.627982 +C 2.233541 5.093660 -1.019785 +O 0.794512 5.087458 -0.873367 +C 0.341693 4.976189 0.476835 +C 1.384769 4.326440 1.415414 +C 2.121301 3.212449 0.679397 +O 3.093804 2.671626 1.587526 +O 2.359171 5.294804 1.882261 +O 0.042799 6.289503 0.978570 +C -1.314499 6.764032 0.793813 +C -2.009439 6.411158 -0.554342 +O -2.863906 5.269732 -0.404409 +C -3.937345 5.385419 0.545161 +C -3.620394 6.343368 1.717292 +C -2.128684 6.292139 2.008950 +O -1.856180 7.139829 3.143697 +O -4.350163 6.059005 2.924619 +O -4.144733 4.062852 1.050329 +C -5.537617 3.729186 1.223293 +C -5.640064 2.501800 2.156941 +O -5.231010 1.310386 1.469785 +C -6.036569 0.981366 0.333121 +C -6.960828 2.134122 -0.137196 +C -6.146868 3.423348 -0.154555 +O -6.987692 4.509168 -0.575868 +O -7.510168 1.962313 -1.453869 +O -6.858682 -0.157042 0.623759 +C -6.133793 -1.390995 0.763162 +C -5.604367 -1.950024 -0.583698 +O -5.128775 -3.306841 -0.517748 +C -4.905881 -3.787314 0.800117 +C -6.234991 -3.802556 1.592699 +C -6.993503 -2.464129 1.460825 +O -8.226767 -2.660896 0.747685 +O -7.098488 -4.871270 1.137192 +O -4.393071 -5.124363 0.734248 +C -3.004169 -5.156622 0.370766 +C -2.319198 -6.381925 0.984911 +O -0.981904 -6.437295 0.463372 +C -0.962793 -6.925267 -0.876176 +C -2.104000 -6.354765 -1.766005 +C -2.805139 -5.114704 -1.170272 +O -2.082214 -3.923998 -1.554176 +O -3.111680 -7.379939 -1.923185 +O 0.323459 -6.800421 -1.495036 +C 0.933754 -5.505701 -1.500525 +C 1.759227 -5.157811 -0.224568 +O 2.402699 -3.862137 -0.380847 +C 3.266035 -3.789389 -1.525026 +O 4.014128 -2.567821 -1.571147 +C 2.488442 -4.048566 -2.825737 +C 1.813912 -5.420941 -2.758395 +O 2.772334 -6.490075 -2.732280 +O 3.327629 -3.932885 -3.978311 +C 2.762028 -6.213524 0.296934 +O 2.205756 -7.509587 0.417037 +C -2.224861 -6.290679 2.518021 +O -3.497111 -6.224079 3.148199 +C -6.630710 -1.923930 -1.722612 +O -5.971357 -2.199237 -2.963388 +C -4.791785 2.672050 3.422879 +O -5.230961 3.769687 4.212947 +C -2.761780 7.574750 -1.230533 +O -1.930459 8.719285 -1.337990 +C 2.525083 5.491124 -2.468577 +O 2.035780 6.810410 -2.757690 +O 1.137381 0.584940 -2.384988 +O 4.264087 -0.748826 -3.707060 +O 9.846094 1.591077 -0.333529 +O 7.419407 1.799866 2.425757 +O 8.937979 0.129203 3.645105 +O 9.580208 -3.198024 1.179453 +H 8.549863 -2.363539 2.742514 +H 10.322544 -2.116807 2.745674 +H 9.967083 -0.769107 0.557191 +H 10.491921 0.609155 2.421906 +H 9.281605 2.537129 2.047447 +H 8.004278 2.473263 -0.113925 +H 8.074350 -0.042988 -1.126342 +H 6.055681 -1.266165 -0.971795 +H 5.763902 0.135354 -2.027199 +H 4.097229 -0.709223 0.395146 +H 2.333267 -1.453397 -1.028185 +H 2.339301 -1.341596 -3.441225 +H 2.490812 1.182112 -3.799125 +H 4.288853 1.877132 -2.237302 +H 3.896568 3.787079 -0.527382 +H 2.637432 5.886676 -0.379207 +H -0.553348 4.343955 0.468239 +H 0.894842 3.958733 2.320757 +H 1.418122 2.400876 0.450996 +H 3.634095 3.417663 1.898658 +H 1.845977 6.117361 2.013891 +H -1.197583 7.850441 0.853384 +H -1.245785 6.122864 -1.277008 +H -4.819591 5.747973 0.010233 +H -3.896455 7.368902 1.443644 +H -1.835934 5.286605 2.330940 +H -0.889906 7.267752 3.175311 +H -3.897614 6.600739 3.609901 +H -6.056083 4.572087 1.695559 +H -6.683469 2.370596 2.479645 +H -5.351856 0.734078 -0.485053 +H -7.827207 2.232824 0.529858 +H -5.363703 3.350409 -0.921052 +H -7.535163 4.139794 -1.301397 +H -7.329631 1.055366 -1.760023 +H -5.280886 -1.212880 1.432819 +H -4.735808 -1.356411 -0.890126 +H -4.179887 -3.137860 1.312464 +H -6.006851 -4.018116 2.646273 +H -7.292112 -2.108969 2.450301 +H -8.371263 -3.631670 0.756404 +H -6.487043 -5.572339 0.824607 +H -2.507458 -4.280804 0.805481 +H -2.880952 -7.294820 0.748406 +H -1.101166 -8.007669 -0.799031 +H -1.727380 -6.137915 -2.772346 +H -3.782262 -5.028858 -1.665419 +H -1.463234 -3.706379 -0.831054 +H -2.756775 -8.035108 -2.555238 +H 0.164337 -4.738668 -1.617024 +H 1.033930 -5.013025 0.583118 +H 4.048626 -4.545058 -1.429134 +H 1.689714 -3.302034 -2.930060 +H 1.209023 -5.596475 -3.653450 +H 2.275414 -7.285950 -2.452909 +H 3.815133 -3.098382 -3.881803 +H 3.654261 -6.283728 -0.322501 +H 3.103882 -5.897669 1.287224 +H 2.865841 -8.062886 0.868571 +H -1.645329 -5.407529 2.813760 +H -1.684905 -7.163624 2.909797 +H -4.007544 -7.002539 2.869023 +H -7.118052 -0.956687 -1.817137 +H -7.392316 -2.696792 -1.595366 +H -5.454801 -3.012164 -2.806534 +H -3.725915 2.794826 3.196048 +H -4.861246 1.773288 4.039567 +H -4.952128 4.590276 3.746383 +H -3.674205 7.856858 -0.706907 +H -3.062293 7.262715 -2.238324 +H -2.236104 9.234467 -2.102899 +H 2.033508 4.815149 -3.178032 +H 3.604998 5.493716 -2.663985 +H 1.504286 7.112121 -1.991779 +H 1.130521 0.792669 -1.423050 +H 3.994257 -0.658643 -4.644878 +H 9.787127 2.024389 -1.200911 +H 6.793257 1.161267 2.014622 +H 8.174890 0.730164 3.774616 +H 9.625732 -4.020778 1.693984 diff --git a/structures_3d/XXHDAWYDNSXJQM-ONEGZZNKSA-M.pdb b/structures_3d/XXHDAWYDNSXJQM-ONEGZZNKSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a0312d5c46a60d1a2e37629b31bdc4f047c1f1f6 --- /dev/null +++ b/structures_3d/XXHDAWYDNSXJQM-ONEGZZNKSA-M.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 2.700 0.129 -0.665 1.00 0.00 C +HETATM 2 C2 UNL 1 1.903 -1.146 -0.380 1.00 0.00 C +HETATM 3 C3 UNL 1 0.410 -1.004 -0.218 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.301 0.131 -0.305 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.788 0.211 -0.139 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.168 1.087 1.044 1.00 0.00 C +HETATM 7 O1 UNL 1 3.135 0.740 0.355 1.00 0.00 O +HETATM 8 O2 UNL 1 2.857 0.411 -1.889 1.00 0.00 O1- +HETATM 9 H1 UNL 1 2.094 -1.859 -1.192 1.00 0.00 H +HETATM 10 H2 UNL 1 2.305 -1.605 0.532 1.00 0.00 H +HETATM 11 H3 UNL 1 -0.108 -1.936 -0.009 1.00 0.00 H +HETATM 12 H4 UNL 1 0.216 1.067 -0.520 1.00 0.00 H +HETATM 13 H5 UNL 1 -2.222 0.627 -1.055 1.00 0.00 H +HETATM 14 H6 UNL 1 -2.223 -0.786 -0.004 1.00 0.00 H +HETATM 15 H7 UNL 1 -1.766 0.684 1.980 1.00 0.00 H +HETATM 16 H8 UNL 1 -3.257 1.142 1.139 1.00 0.00 H +HETATM 17 H9 UNL 1 -1.788 2.107 0.921 1.00 0.00 H +CONECT 1 2 7 7 8 +CONECT 2 3 9 10 +CONECT 3 4 4 11 +CONECT 4 5 12 +CONECT 5 6 13 14 +CONECT 6 15 16 17 +END diff --git a/structures_3d/XXHDAWYDNSXJQM-ONEGZZNKSA-M.sdf b/structures_3d/XXHDAWYDNSXJQM-ONEGZZNKSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9ab1cd54137c97fadcb10d1e00c40cb5b92aa13b --- /dev/null +++ b/structures_3d/XXHDAWYDNSXJQM-ONEGZZNKSA-M.sdf @@ -0,0 +1,39 @@ + + RDKit 3D + + 17 16 0 0 0 0 0 0 0 0999 V2000 + 2.6999 0.1293 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9032 -1.1457 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4104 -1.0044 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3006 0.1311 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7876 0.2109 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1677 1.0870 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1348 0.7397 0.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8568 0.4115 -1.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0938 -1.8593 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3049 -1.6048 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1082 -1.9359 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2161 1.0667 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2224 0.6273 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2227 -0.7861 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7659 0.6837 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2569 1.1419 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7879 2.1070 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 1 7 2 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 6 15 1 0 + 6 16 1 0 + 6 17 1 0 +M CHG 1 8 -1 +M END diff --git a/structures_3d/XXHDAWYDNSXJQM-ONEGZZNKSA-M.xyz b/structures_3d/XXHDAWYDNSXJQM-ONEGZZNKSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..be011b32a236f987d6997c91f54f137c13b38d79 --- /dev/null +++ b/structures_3d/XXHDAWYDNSXJQM-ONEGZZNKSA-M.xyz @@ -0,0 +1,19 @@ +17 + +C 2.699932 0.129344 -0.665484 +C 1.903201 -1.145728 -0.380285 +C 0.410423 -1.004435 -0.217925 +C -0.300647 0.131079 -0.305406 +C -1.787613 0.210949 -0.139387 +C -2.167699 1.087009 1.044145 +O 3.134787 0.739738 0.354535 +O 2.856835 0.411488 -1.889388 +H 2.093812 -1.859327 -1.191784 +H 2.304935 -1.604762 0.531885 +H -0.108230 -1.935950 -0.008636 +H 0.216131 1.066735 -0.519886 +H -2.222433 0.627329 -1.055173 +H -2.222737 -0.786084 -0.004092 +H -1.765933 0.683705 1.979888 +H -3.256893 1.141887 1.139324 +H -1.787871 2.107024 0.921467 diff --git a/structures_3d/XXWCODXIQWIHQN-UHFFFAOYSA-N.pdb b/structures_3d/XXWCODXIQWIHQN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b0be8cd50a263abd0d1b080fd6b016943a8decfc --- /dev/null +++ b/structures_3d/XXWCODXIQWIHQN-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 C1 UNL 1 -0.498 0.142 0.205 1.00 0.00 C +HETATM 2 C2 UNL 1 0.517 -0.782 -0.475 1.00 0.00 C +HETATM 3 C3 UNL 1 1.953 -0.577 0.012 1.00 0.00 C +HETATM 4 N1 UNL 1 2.471 0.740 -0.337 1.00 0.00 N +HETATM 5 C4 UNL 1 -1.922 -0.182 -0.249 1.00 0.00 C +HETATM 6 N2 UNL 1 -2.891 0.696 0.397 1.00 0.00 N +HETATM 7 H1 UNL 1 -0.271 1.188 -0.032 1.00 0.00 H +HETATM 8 H2 UNL 1 -0.421 0.030 1.293 1.00 0.00 H +HETATM 9 H3 UNL 1 0.238 -1.826 -0.282 1.00 0.00 H +HETATM 10 H4 UNL 1 0.473 -0.643 -1.563 1.00 0.00 H +HETATM 11 H5 UNL 1 2.594 -1.336 -0.448 1.00 0.00 H +HETATM 12 H6 UNL 1 2.009 -0.718 1.097 1.00 0.00 H +HETATM 13 H7 UNL 1 3.441 0.811 -0.031 1.00 0.00 H +HETATM 14 H8 UNL 1 1.964 1.461 0.173 1.00 0.00 H +HETATM 15 H9 UNL 1 -2.009 -0.070 -1.335 1.00 0.00 H +HETATM 16 H10 UNL 1 -2.170 -1.221 -0.007 1.00 0.00 H +HETATM 17 H11 UNL 1 -2.802 0.619 1.410 1.00 0.00 H +HETATM 18 H12 UNL 1 -2.676 1.666 0.170 1.00 0.00 H +CONECT 1 2 5 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 13 14 +CONECT 5 6 15 16 +CONECT 6 17 18 +END diff --git a/structures_3d/XXWCODXIQWIHQN-UHFFFAOYSA-N.sdf b/structures_3d/XXWCODXIQWIHQN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dcbb2383dde7c1f51c6b0afb4148fa8a8e2e84f5 --- /dev/null +++ b/structures_3d/XXWCODXIQWIHQN-UHFFFAOYSA-N.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 18 17 0 0 0 0 0 0 0 0999 V2000 + -0.4980 0.1416 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5174 -0.7824 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9525 -0.5766 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4712 0.7400 -0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9217 -0.1820 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8909 0.6962 0.3975 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2707 1.1879 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4208 0.0303 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2378 -1.8257 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4728 -0.6426 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5939 -1.3359 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0087 -0.7179 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4412 0.8115 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9638 1.4611 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0094 -0.0698 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1699 -1.2211 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8024 0.6191 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6756 1.6664 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 1 5 1 0 + 5 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 5 15 1 0 + 5 16 1 0 + 6 17 1 0 + 6 18 1 0 +M END diff --git a/structures_3d/XXWCODXIQWIHQN-UHFFFAOYSA-N.xyz b/structures_3d/XXWCODXIQWIHQN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7e943185fb3fd9ddf22c19006d3b443de172542c --- /dev/null +++ b/structures_3d/XXWCODXIQWIHQN-UHFFFAOYSA-N.xyz @@ -0,0 +1,20 @@ +18 + +C -0.497963 0.141630 0.204579 +C 0.517404 -0.782402 -0.475039 +C 1.952536 -0.576614 0.012477 +N 2.471159 0.739986 -0.336775 +C -1.921670 -0.182025 -0.248957 +N -2.890903 0.696239 0.397498 +H -0.270724 1.187872 -0.032019 +H -0.420836 0.030326 1.293392 +H 0.237831 -1.825750 -0.281918 +H 0.472836 -0.642624 -1.562631 +H 2.593894 -1.335902 -0.448209 +H 2.008655 -0.717945 1.097460 +H 3.441165 0.811461 -0.030823 +H 1.963824 1.461078 0.173481 +H -2.009352 -0.069760 -1.335030 +H -2.169923 -1.221097 -0.007043 +H -2.802365 0.619141 1.409834 +H -2.675565 1.666386 0.169721 diff --git a/structures_3d/XXYLFLJLZNINAA-UHFFFAOYSA-M.pdb b/structures_3d/XXYLFLJLZNINAA-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..916a75dea3e6c139c2eebd1e690b0bb509fa798d --- /dev/null +++ b/structures_3d/XXYLFLJLZNINAA-UHFFFAOYSA-M.pdb @@ -0,0 +1,111 @@ +HETATM 1 NA1 UNL 1 10.121 -1.071 -0.846 1.00 0.00 NA +HETATM 2 O1 UNL 1 8.483 -0.020 -0.190 1.00 0.00 O +HETATM 3 C1 UNL 1 8.252 1.266 -0.658 1.00 0.00 C +HETATM 4 O2 UNL 1 9.103 1.712 -1.489 1.00 0.00 O +HETATM 5 C2 UNL 1 7.082 2.085 -0.224 1.00 0.00 C +HETATM 6 N1 UNL 1 6.283 1.314 0.730 1.00 0.00 N +HETATM 7 O3 UNL 1 5.843 0.165 0.147 1.00 0.00 O +HETATM 8 C3 UNL 1 5.670 -0.985 0.901 1.00 0.00 C +HETATM 9 O4 UNL 1 5.912 -1.013 2.156 1.00 0.00 O +HETATM 10 C4 UNL 1 5.183 -2.221 0.197 1.00 0.00 C +HETATM 11 C5 UNL 1 3.724 -2.465 0.439 1.00 0.00 C +HETATM 12 C6 UNL 1 2.835 -1.319 -0.031 1.00 0.00 C +HETATM 13 C7 UNL 1 1.395 -1.610 0.246 1.00 0.00 C +HETATM 14 C8 UNL 1 1.212 -1.843 1.774 1.00 0.00 C +HETATM 15 C9 UNL 1 -0.286 -1.829 1.905 1.00 0.00 C +HETATM 16 C10 UNL 1 -0.838 -1.258 0.652 1.00 0.00 C +HETATM 17 C11 UNL 1 0.404 -0.525 0.081 1.00 0.00 C +HETATM 18 C12 UNL 1 0.670 0.651 0.953 1.00 0.00 C +HETATM 19 C13 UNL 1 -0.019 -0.187 -1.313 1.00 0.00 C +HETATM 20 O5 UNL 1 -0.508 -1.381 -1.895 1.00 0.00 O +HETATM 21 C14 UNL 1 -1.208 0.746 -1.311 1.00 0.00 C +HETATM 22 C15 UNL 1 -2.369 0.198 -0.543 1.00 0.00 C +HETATM 23 C16 UNL 1 -1.894 -0.229 0.833 1.00 0.00 C +HETATM 24 C17 UNL 1 -3.016 -0.832 1.647 1.00 0.00 C +HETATM 25 O6 UNL 1 -3.200 -2.186 1.394 1.00 0.00 O +HETATM 26 C18 UNL 1 -4.272 -0.024 1.589 1.00 0.00 C +HETATM 27 C19 UNL 1 -4.018 1.314 0.883 1.00 0.00 C +HETATM 28 C20 UNL 1 -3.561 1.083 -0.537 1.00 0.00 C +HETATM 29 C21 UNL 1 -3.367 2.424 -1.180 1.00 0.00 C +HETATM 30 C22 UNL 1 -4.695 0.407 -1.245 1.00 0.00 C +HETATM 31 C23 UNL 1 -6.028 1.026 -1.110 1.00 0.00 C +HETATM 32 C24 UNL 1 -6.218 2.088 -0.104 1.00 0.00 C +HETATM 33 C25 UNL 1 -5.251 2.127 1.023 1.00 0.00 C +HETATM 34 O7 UNL 1 -7.504 1.906 0.464 1.00 0.00 O +HETATM 35 C26 UNL 1 3.013 -1.099 -1.515 1.00 0.00 C +HETATM 36 H1 UNL 1 7.452 2.975 0.318 1.00 0.00 H +HETATM 37 H2 UNL 1 6.422 2.326 -1.086 1.00 0.00 H +HETATM 38 H3 UNL 1 6.814 1.152 1.615 1.00 0.00 H +HETATM 39 H4 UNL 1 5.797 -3.054 0.659 1.00 0.00 H +HETATM 40 H5 UNL 1 5.513 -2.167 -0.832 1.00 0.00 H +HETATM 41 H6 UNL 1 3.472 -3.423 -0.014 1.00 0.00 H +HETATM 42 H7 UNL 1 3.615 -2.565 1.540 1.00 0.00 H +HETATM 43 H8 UNL 1 3.144 -0.406 0.494 1.00 0.00 H +HETATM 44 H9 UNL 1 1.015 -2.537 -0.223 1.00 0.00 H +HETATM 45 H10 UNL 1 1.657 -2.820 2.050 1.00 0.00 H +HETATM 46 H11 UNL 1 1.632 -1.031 2.364 1.00 0.00 H +HETATM 47 H12 UNL 1 -0.637 -1.333 2.828 1.00 0.00 H +HETATM 48 H13 UNL 1 -0.613 -2.910 1.954 1.00 0.00 H +HETATM 49 H14 UNL 1 -1.143 -2.033 -0.099 1.00 0.00 H +HETATM 50 H15 UNL 1 0.153 1.590 0.677 1.00 0.00 H +HETATM 51 H16 UNL 1 1.739 0.911 0.983 1.00 0.00 H +HETATM 52 H17 UNL 1 0.374 0.500 2.034 1.00 0.00 H +HETATM 53 H18 UNL 1 0.774 0.288 -1.878 1.00 0.00 H +HETATM 54 H19 UNL 1 -0.642 -1.134 -2.860 1.00 0.00 H +HETATM 55 H20 UNL 1 -1.549 0.742 -2.395 1.00 0.00 H +HETATM 56 H21 UNL 1 -0.861 1.736 -1.042 1.00 0.00 H +HETATM 57 H22 UNL 1 -2.606 -0.786 -1.050 1.00 0.00 H +HETATM 58 H23 UNL 1 -1.522 0.654 1.345 1.00 0.00 H +HETATM 59 H24 UNL 1 -2.662 -0.775 2.714 1.00 0.00 H +HETATM 60 H25 UNL 1 -3.089 -2.451 0.468 1.00 0.00 H +HETATM 61 H26 UNL 1 -5.117 -0.563 1.106 1.00 0.00 H +HETATM 62 H27 UNL 1 -4.666 0.266 2.597 1.00 0.00 H +HETATM 63 H28 UNL 1 -3.206 1.807 1.494 1.00 0.00 H +HETATM 64 H29 UNL 1 -2.545 2.494 -1.906 1.00 0.00 H +HETATM 65 H30 UNL 1 -3.197 3.210 -0.417 1.00 0.00 H +HETATM 66 H31 UNL 1 -4.270 2.737 -1.774 1.00 0.00 H +HETATM 67 H32 UNL 1 -4.362 0.309 -2.320 1.00 0.00 H +HETATM 68 H33 UNL 1 -4.697 -0.665 -0.893 1.00 0.00 H +HETATM 69 H34 UNL 1 -6.298 1.446 -2.123 1.00 0.00 H +HETATM 70 H35 UNL 1 -6.780 0.193 -0.986 1.00 0.00 H +HETATM 71 H36 UNL 1 -6.326 3.100 -0.596 1.00 0.00 H +HETATM 72 H37 UNL 1 -5.724 1.864 2.015 1.00 0.00 H +HETATM 73 H38 UNL 1 -4.946 3.203 1.179 1.00 0.00 H +HETATM 74 H39 UNL 1 -8.187 2.035 -0.248 1.00 0.00 H +HETATM 75 H40 UNL 1 3.064 -0.048 -1.821 1.00 0.00 H +HETATM 76 H41 UNL 1 2.169 -1.581 -2.039 1.00 0.00 H +HETATM 77 H42 UNL 1 3.907 -1.676 -1.896 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 36 37 +CONECT 6 7 38 +CONECT 7 8 +CONECT 8 9 9 10 +CONECT 10 11 39 40 +CONECT 11 12 41 42 +CONECT 12 13 35 43 +CONECT 13 14 17 44 +CONECT 14 15 45 46 +CONECT 15 16 47 48 +CONECT 16 17 23 49 +CONECT 17 18 19 +CONECT 18 50 51 52 +CONECT 19 20 21 53 +CONECT 20 54 +CONECT 21 22 55 56 +CONECT 22 23 28 57 +CONECT 23 24 58 +CONECT 24 25 26 59 +CONECT 25 60 +CONECT 26 27 61 62 +CONECT 27 28 33 63 +CONECT 28 29 30 +CONECT 29 64 65 66 +CONECT 30 31 67 68 +CONECT 31 32 69 70 +CONECT 32 33 34 71 +CONECT 33 72 73 +CONECT 34 74 +CONECT 35 75 76 77 +END diff --git a/structures_3d/XXYLFLJLZNINAA-UHFFFAOYSA-M.sdf b/structures_3d/XXYLFLJLZNINAA-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..79245ee8f5d40b8e24a654a3638144487720a3e7 --- /dev/null +++ b/structures_3d/XXYLFLJLZNINAA-UHFFFAOYSA-M.sdf @@ -0,0 +1,162 @@ + + RDKit 3D + + 77 80 0 0 0 0 0 0 0 0999 V2000 + 10.1211 -1.0706 -0.8458 Na 0 0 0 0 0 1 0 0 0 0 0 0 + 8.4827 -0.0201 -0.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2517 1.2657 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1032 1.7122 -1.4889 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0817 2.0853 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2827 1.3142 0.7302 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8427 0.1647 0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6699 -0.9852 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9123 -1.0134 2.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1827 -2.2207 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7244 -2.4647 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8350 -1.3190 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3945 -1.6096 0.2460 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2123 -1.8427 1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2860 -1.8292 1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8384 -1.2580 0.6523 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4036 -0.5248 0.0807 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6699 0.6510 0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0186 -0.1866 -1.3133 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5083 -1.3808 -1.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2079 0.7457 -1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3692 0.1985 -0.5430 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8939 -0.2285 0.8330 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.0156 -0.8323 1.6474 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.1999 -2.1863 1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2723 -0.0238 1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0182 1.3136 0.8830 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.5611 1.0833 -0.5366 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.3672 2.4238 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6948 0.4074 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0277 1.0257 -1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2177 2.0879 -0.1036 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.2513 2.1271 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5043 1.9062 0.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0125 -1.0989 -1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4516 2.9748 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4220 2.3261 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8139 1.1519 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7971 -3.0537 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5135 -2.1665 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4716 -3.4228 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6153 -2.5650 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1441 -0.4065 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0152 -2.5367 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6568 -2.8198 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6324 -1.0309 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6369 -1.3325 2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6130 -2.9103 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1426 -2.0332 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1530 1.5897 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7388 0.9110 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3739 0.5001 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7738 0.2883 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6418 -1.1336 -2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5490 0.7421 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8611 1.7361 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6056 -0.7860 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5222 0.6544 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6619 -0.7749 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0893 -2.4511 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1171 -0.5626 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6657 0.2661 2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2059 1.8067 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5451 2.4938 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1974 3.2100 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2697 2.7374 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3620 0.3095 -2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6971 -0.6650 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2981 1.4464 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7801 0.1926 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3258 3.1004 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7236 1.8639 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9457 3.2035 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1875 2.0347 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0644 -0.0485 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1693 -1.5810 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 -1.6758 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 1 + 17 19 1 0 + 19 20 1 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 24 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 6 + 28 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 32 34 1 0 + 12 35 1 0 + 17 13 1 0 + 28 22 1 0 + 23 16 1 0 + 33 27 1 0 + 5 36 1 0 + 5 37 1 0 + 6 38 1 0 + 10 39 1 0 + 10 40 1 0 + 11 41 1 0 + 11 42 1 0 + 12 43 1 0 + 13 44 1 6 + 14 45 1 0 + 14 46 1 0 + 15 47 1 0 + 15 48 1 0 + 16 49 1 6 + 18 50 1 0 + 18 51 1 0 + 18 52 1 0 + 19 53 1 6 + 20 54 1 0 + 21 55 1 0 + 21 56 1 0 + 22 57 1 6 + 23 58 1 1 + 24 59 1 1 + 25 60 1 0 + 26 61 1 0 + 26 62 1 0 + 27 63 1 1 + 29 64 1 0 + 29 65 1 0 + 29 66 1 0 + 30 67 1 0 + 30 68 1 0 + 31 69 1 0 + 31 70 1 0 + 32 71 1 6 + 33 72 1 0 + 33 73 1 0 + 34 74 1 0 + 35 75 1 0 + 35 76 1 0 + 35 77 1 0 +M END diff --git a/structures_3d/XXYLFLJLZNINAA-UHFFFAOYSA-M.xyz b/structures_3d/XXYLFLJLZNINAA-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a1f47db68593ef30e3dea0beb7b351b9c4e24b4e --- /dev/null +++ b/structures_3d/XXYLFLJLZNINAA-UHFFFAOYSA-M.xyz @@ -0,0 +1,79 @@ +77 + +Na 10.121090 -1.070592 -0.845757 +O 8.482713 -0.020103 -0.189615 +C 8.251733 1.265686 -0.658277 +O 9.103229 1.712200 -1.488940 +C 7.081717 2.085263 -0.223763 +N 6.282650 1.314227 0.730226 +O 5.842711 0.164663 0.147345 +C 5.669917 -0.985240 0.900721 +O 5.912341 -1.013406 2.155705 +C 5.182668 -2.220714 0.196582 +C 3.724373 -2.464655 0.439028 +C 2.835016 -1.319016 -0.030921 +C 1.394515 -1.609628 0.245959 +C 1.212302 -1.842718 1.774356 +C -0.285991 -1.829186 1.904702 +C -0.838370 -1.257952 0.652344 +C 0.403637 -0.524815 0.080722 +C 0.669948 0.650965 0.953113 +C -0.018613 -0.186559 -1.313296 +O -0.508281 -1.380773 -1.894853 +C -1.207949 0.745659 -1.311353 +C -2.369173 0.198468 -0.543030 +C -1.893911 -0.228547 0.832954 +C -3.015612 -0.832276 1.647370 +O -3.199903 -2.186295 1.393571 +C -4.272350 -0.023777 1.589427 +C -4.018153 1.313556 0.883012 +C -3.561137 1.083257 -0.536630 +C -3.367196 2.423787 -1.179958 +C -4.694777 0.407408 -1.244692 +C -6.027743 1.025683 -1.109932 +C -6.217731 2.087928 -0.103615 +C -5.251321 2.127126 1.022535 +O -7.504317 1.906185 0.463825 +C 3.012521 -1.098854 -1.514575 +H 7.451613 2.974757 0.318351 +H 6.421995 2.326150 -1.085733 +H 6.813889 1.151878 1.614845 +H 5.797109 -3.053729 0.659374 +H 5.513482 -2.166522 -0.831776 +H 3.471564 -3.422812 -0.013955 +H 3.615270 -2.565042 1.540436 +H 3.144122 -0.406479 0.493869 +H 1.015198 -2.536678 -0.223441 +H 1.656752 -2.819776 2.049740 +H 1.632358 -1.030933 2.364049 +H -0.636938 -1.332518 2.827916 +H -0.612959 -2.910301 1.953987 +H -1.142626 -2.033159 -0.099407 +H 0.153026 1.589662 0.677475 +H 1.738806 0.911019 0.983413 +H 0.373882 0.500110 2.033682 +H 0.773820 0.288258 -1.877669 +H -0.641760 -1.133589 -2.860456 +H -1.549029 0.742149 -2.395227 +H -0.861125 1.736076 -1.041572 +H -2.605589 -0.786050 -1.050288 +H -1.522152 0.654415 1.345173 +H -2.661920 -0.774884 2.713720 +H -3.089254 -2.451140 0.467588 +H -5.117143 -0.562589 1.106239 +H -4.665736 0.266143 2.596593 +H -3.205937 1.806730 1.493715 +H -2.545140 2.493838 -1.905695 +H -3.197398 3.210017 -0.416548 +H -4.269740 2.737355 -1.773598 +H -4.361981 0.309477 -2.319829 +H -4.697129 -0.665034 -0.892981 +H -6.298141 1.446358 -2.122859 +H -6.780116 0.192637 -0.986015 +H -6.325780 3.100436 -0.595889 +H -5.723595 1.863934 2.014809 +H -4.945731 3.203495 1.179403 +H -8.187486 2.034674 -0.248213 +H 3.064436 -0.048460 -1.820857 +H 2.169306 -1.581001 -2.038727 +H 3.907226 -1.675826 -1.895902 diff --git a/structures_3d/XYHOBCMEDLZUMP-UHFFFAOYSA-N.pdb b/structures_3d/XYHOBCMEDLZUMP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..88b979953d2ca23a65a01bb3ff0e159c334cfb85 --- /dev/null +++ b/structures_3d/XYHOBCMEDLZUMP-UHFFFAOYSA-N.pdb @@ -0,0 +1,60 @@ +HETATM 1 C1 UNL 1 1.696 2.222 -0.833 1.00 0.00 C +HETATM 2 C2 UNL 1 0.453 2.398 0.020 1.00 0.00 C +HETATM 3 N1 UNL 1 -0.348 1.145 0.018 1.00 0.00 N1+ +HETATM 4 C3 UNL 1 0.257 -0.075 0.121 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.541 -1.232 0.139 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.935 -1.148 0.074 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.764 -2.297 0.093 1.00 0.00 C +HETATM 8 C7 UNL 1 -4.157 -2.183 0.030 1.00 0.00 C +HETATM 9 C8 UNL 1 -4.697 -0.920 -0.052 1.00 0.00 C +HETATM 10 C9 UNL 1 -3.905 0.203 -0.073 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.518 0.126 -0.013 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.697 1.253 -0.037 1.00 0.00 C +HETATM 13 O1 UNL 1 -4.642 1.347 -0.160 1.00 0.00 O +HETATM 14 C12 UNL 1 -5.987 0.811 -0.189 1.00 0.00 C +HETATM 15 O2 UNL 1 -6.020 -0.627 -0.122 1.00 0.00 O +HETATM 16 C13 UNL 1 1.734 -0.085 0.168 1.00 0.00 C +HETATM 17 C14 UNL 1 2.463 -1.180 0.670 1.00 0.00 C +HETATM 18 C15 UNL 1 3.844 -1.135 0.644 1.00 0.00 C +HETATM 19 C16 UNL 1 4.527 -0.056 0.147 1.00 0.00 C +HETATM 20 C17 UNL 1 3.870 1.047 -0.345 1.00 0.00 C +HETATM 21 C18 UNL 1 2.465 1.037 -0.318 1.00 0.00 C +HETATM 22 O3 UNL 1 5.874 -0.218 0.212 1.00 0.00 O +HETATM 23 C19 UNL 1 5.966 -1.531 0.806 1.00 0.00 C +HETATM 24 O4 UNL 1 4.674 -2.115 1.088 1.00 0.00 O +HETATM 25 H1 UNL 1 2.302 3.133 -0.784 1.00 0.00 H +HETATM 26 H2 UNL 1 1.428 2.044 -1.882 1.00 0.00 H +HETATM 27 H3 UNL 1 -0.160 3.214 -0.377 1.00 0.00 H +HETATM 28 H4 UNL 1 0.689 2.607 1.070 1.00 0.00 H +HETATM 29 H5 UNL 1 -0.077 -2.216 0.188 1.00 0.00 H +HETATM 30 H6 UNL 1 -2.329 -3.294 0.159 1.00 0.00 H +HETATM 31 H7 UNL 1 -4.795 -3.062 0.044 1.00 0.00 H +HETATM 32 H8 UNL 1 -2.117 2.254 -0.097 1.00 0.00 H +HETATM 33 H9 UNL 1 -6.544 1.219 0.663 1.00 0.00 H +HETATM 34 H10 UNL 1 -6.471 1.134 -1.117 1.00 0.00 H +HETATM 35 H11 UNL 1 1.989 -2.065 1.084 1.00 0.00 H +HETATM 36 H12 UNL 1 4.437 1.889 -0.732 1.00 0.00 H +HETATM 37 H13 UNL 1 6.529 -1.454 1.743 1.00 0.00 H +HETATM 38 H14 UNL 1 6.507 -2.191 0.118 1.00 0.00 H +CONECT 1 2 21 25 26 +CONECT 2 3 27 28 +CONECT 3 4 12 12 +CONECT 4 5 5 16 +CONECT 5 6 29 +CONECT 6 7 7 11 +CONECT 7 8 30 +CONECT 8 9 9 31 +CONECT 9 10 15 +CONECT 10 11 11 13 +CONECT 11 12 +CONECT 12 32 +CONECT 13 14 +CONECT 14 15 33 34 +CONECT 16 17 21 21 +CONECT 17 18 18 35 +CONECT 18 19 24 +CONECT 19 20 20 22 +CONECT 20 21 36 +CONECT 22 23 +CONECT 23 24 37 38 +END diff --git a/structures_3d/XYHOBCMEDLZUMP-UHFFFAOYSA-N.sdf b/structures_3d/XYHOBCMEDLZUMP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9ec7abfaf8bc1f0d8654aadd046dcb99857bfc6d --- /dev/null +++ b/structures_3d/XYHOBCMEDLZUMP-UHFFFAOYSA-N.sdf @@ -0,0 +1,87 @@ + + RDKit 3D + + 38 43 0 0 0 0 0 0 0 0999 V2000 + 1.6960 2.2219 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4530 2.3979 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3479 1.1452 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2569 -0.0749 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5412 -1.2324 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9351 -1.1485 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7637 -2.2966 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1569 -2.1834 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6966 -0.9198 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9055 0.2034 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5185 0.1261 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6970 1.2527 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6415 1.3475 -0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9870 0.8114 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0205 -0.6271 -0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7341 -0.0846 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4634 -1.1805 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8439 -1.1346 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5273 -0.0559 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8697 1.0467 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4651 1.0373 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8735 -0.2176 0.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9659 -1.5309 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6741 -2.1148 1.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3017 3.1334 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4284 2.0439 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1596 3.2142 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6890 2.6071 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0771 -2.2161 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3287 -3.2939 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7947 -3.0622 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1174 2.2540 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5439 1.2189 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4714 1.1339 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9890 -2.0649 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4365 1.8887 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5292 -1.4544 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5073 -2.1911 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 10 13 1 0 + 13 14 1 0 + 14 15 1 0 + 4 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 19 22 1 0 + 22 23 1 0 + 23 24 1 0 + 21 1 1 0 + 12 3 2 0 + 11 6 1 0 + 15 9 1 0 + 21 16 2 0 + 24 18 1 0 + 1 25 1 0 + 1 26 1 0 + 2 27 1 0 + 2 28 1 0 + 5 29 1 0 + 7 30 1 0 + 8 31 1 0 + 12 32 1 0 + 14 33 1 0 + 14 34 1 0 + 17 35 1 0 + 20 36 1 0 + 23 37 1 0 + 23 38 1 0 +M CHG 1 3 1 +M END diff --git a/structures_3d/XYHOBCMEDLZUMP-UHFFFAOYSA-N.xyz b/structures_3d/XYHOBCMEDLZUMP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fa42a969d533015e0233c0b1b837da4e6030580a --- /dev/null +++ b/structures_3d/XYHOBCMEDLZUMP-UHFFFAOYSA-N.xyz @@ -0,0 +1,40 @@ +38 + +C 1.696007 2.221853 -0.833491 +C 0.452974 2.397902 0.019721 +N -0.347920 1.145235 0.017788 +C 0.256894 -0.074937 0.121102 +C -0.541172 -1.232390 0.139336 +C -1.935123 -1.148491 0.074482 +C -2.763734 -2.296571 0.093218 +C -4.156860 -2.183443 0.029591 +C -4.696562 -0.919844 -0.052445 +C -3.905493 0.203371 -0.073405 +C -2.518497 0.126054 -0.012934 +C -1.697024 1.252706 -0.037020 +O -4.641500 1.347485 -0.159615 +C -5.987038 0.811430 -0.188770 +O -6.020499 -0.627128 -0.121558 +C 1.734144 -0.084551 0.167756 +C 2.463437 -1.180450 0.669781 +C 3.843923 -1.134608 0.644287 +C 4.527295 -0.055852 0.146981 +C 3.869748 1.046668 -0.345224 +C 2.465112 1.037269 -0.318023 +O 5.873511 -0.217583 0.211564 +C 5.965905 -1.530901 0.805645 +O 4.674086 -2.114804 1.088223 +H 2.301730 3.133429 -0.783851 +H 1.428399 2.043890 -1.881581 +H -0.159629 3.214156 -0.376773 +H 0.688951 2.607103 1.070255 +H -0.077067 -2.216097 0.187550 +H -2.328657 -3.293917 0.159025 +H -4.794660 -3.062174 0.044490 +H -2.117445 2.253999 -0.096982 +H -6.543856 1.218852 0.662728 +H -6.471387 1.133938 -1.117460 +H 1.988992 -2.064873 1.084066 +H 4.436504 1.888700 -0.731960 +H 6.529197 -1.454366 1.742657 +H 6.507313 -2.191059 0.118384 diff --git a/structures_3d/XZKQEBWKSNZZIH-UHFFFAOYSA-N.pdb b/structures_3d/XZKQEBWKSNZZIH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f5c7092b76ad3831e6ba3c6546b558902765b88d --- /dev/null +++ b/structures_3d/XZKQEBWKSNZZIH-UHFFFAOYSA-N.pdb @@ -0,0 +1,149 @@ +HETATM 1 O1 UNL 1 2.433 1.482 -1.139 1.00 0.00 O +HETATM 2 C1 UNL 1 1.984 1.212 -0.031 1.00 0.00 C +HETATM 3 C2 UNL 1 0.981 2.077 0.708 1.00 0.00 C +HETATM 4 C3 UNL 1 0.590 3.388 0.013 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.346 3.276 -1.205 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.555 2.362 -0.911 1.00 0.00 C +HETATM 7 O2 UNL 1 -1.677 1.236 -1.389 1.00 0.00 O +HETATM 8 N1 UNL 1 -2.479 2.918 -0.048 1.00 0.00 N +HETATM 9 C6 UNL 1 -3.705 2.228 0.300 1.00 0.00 C +HETATM 10 C7 UNL 1 -4.753 2.321 -0.809 1.00 0.00 C +HETATM 11 C8 UNL 1 -6.136 1.816 -0.384 1.00 0.00 C +HETATM 12 C9 UNL 1 -6.159 0.320 -0.055 1.00 0.00 C +HETATM 13 N2 UNL 1 -7.467 -0.124 0.434 1.00 0.00 N +HETATM 14 C10 UNL 1 -8.487 -0.166 -0.615 1.00 0.00 C +HETATM 15 C11 UNL 1 -9.738 -0.895 -0.135 1.00 0.00 C +HETATM 16 C12 UNL 1 -10.766 -0.168 0.552 1.00 0.00 C +HETATM 17 C13 UNL 1 -10.682 1.204 0.902 1.00 0.00 C +HETATM 18 C14 UNL 1 -11.723 1.872 1.552 1.00 0.00 C +HETATM 19 C15 UNL 1 -12.881 1.186 1.884 1.00 0.00 C +HETATM 20 C16 UNL 1 -12.991 -0.166 1.571 1.00 0.00 C +HETATM 21 C17 UNL 1 -11.949 -0.849 0.920 1.00 0.00 C +HETATM 22 C18 UNL 1 -12.084 -2.215 0.644 1.00 0.00 C +HETATM 23 C19 UNL 1 -11.067 -2.950 0.027 1.00 0.00 C +HETATM 24 C20 UNL 1 -9.871 -2.305 -0.367 1.00 0.00 C +HETATM 25 C21 UNL 1 -8.877 -3.120 -0.966 1.00 0.00 C +HETATM 26 C22 UNL 1 -9.061 -4.490 -1.175 1.00 0.00 C +HETATM 27 C23 UNL 1 -10.248 -5.094 -0.793 1.00 0.00 C +HETATM 28 C24 UNL 1 -11.245 -4.328 -0.197 1.00 0.00 C +HETATM 29 N3 UNL 1 0.342 2.853 -2.431 1.00 0.00 N +HETATM 30 N4 UNL 1 2.348 0.090 0.677 1.00 0.00 N +HETATM 31 C25 UNL 1 3.316 -0.863 0.170 1.00 0.00 C +HETATM 32 C26 UNL 1 4.760 -0.382 0.336 1.00 0.00 C +HETATM 33 C27 UNL 1 5.181 -0.277 1.803 1.00 0.00 C +HETATM 34 C28 UNL 1 6.493 0.486 2.028 1.00 0.00 C +HETATM 35 N5 UNL 1 7.702 -0.199 1.596 1.00 0.00 N +HETATM 36 C29 UNL 1 8.135 0.122 0.241 1.00 0.00 C +HETATM 37 C30 UNL 1 9.535 -0.420 -0.023 1.00 0.00 C +HETATM 38 C31 UNL 1 10.677 0.381 0.319 1.00 0.00 C +HETATM 39 C32 UNL 1 10.611 1.641 0.970 1.00 0.00 C +HETATM 40 C33 UNL 1 11.751 2.395 1.263 1.00 0.00 C +HETATM 41 C34 UNL 1 13.002 1.911 0.914 1.00 0.00 C +HETATM 42 C35 UNL 1 13.108 0.670 0.291 1.00 0.00 C +HETATM 43 C36 UNL 1 11.966 -0.099 -0.002 1.00 0.00 C +HETATM 44 C37 UNL 1 12.112 -1.350 -0.611 1.00 0.00 C +HETATM 45 C38 UNL 1 11.013 -2.165 -0.904 1.00 0.00 C +HETATM 46 C39 UNL 1 9.704 -1.720 -0.608 1.00 0.00 C +HETATM 47 C40 UNL 1 8.642 -2.610 -0.916 1.00 0.00 C +HETATM 48 C41 UNL 1 8.862 -3.864 -1.493 1.00 0.00 C +HETATM 49 C42 UNL 1 10.154 -4.272 -1.784 1.00 0.00 C +HETATM 50 C43 UNL 1 11.222 -3.427 -1.490 1.00 0.00 C +HETATM 51 H1 UNL 1 1.448 2.336 1.667 1.00 0.00 H +HETATM 52 H2 UNL 1 0.097 1.471 0.937 1.00 0.00 H +HETATM 53 H3 UNL 1 0.083 4.009 0.765 1.00 0.00 H +HETATM 54 H4 UNL 1 1.496 3.939 -0.272 1.00 0.00 H +HETATM 55 H5 UNL 1 -0.752 4.273 -1.420 1.00 0.00 H +HETATM 56 H6 UNL 1 -2.428 3.912 0.135 1.00 0.00 H +HETATM 57 H7 UNL 1 -3.456 1.183 0.509 1.00 0.00 H +HETATM 58 H8 UNL 1 -4.073 2.687 1.225 1.00 0.00 H +HETATM 59 H9 UNL 1 -4.852 3.367 -1.126 1.00 0.00 H +HETATM 60 H10 UNL 1 -4.414 1.763 -1.691 1.00 0.00 H +HETATM 61 H11 UNL 1 -6.481 2.394 0.483 1.00 0.00 H +HETATM 62 H12 UNL 1 -6.831 2.027 -1.204 1.00 0.00 H +HETATM 63 H13 UNL 1 -5.844 -0.276 -0.920 1.00 0.00 H +HETATM 64 H14 UNL 1 -5.439 0.116 0.745 1.00 0.00 H +HETATM 65 H15 UNL 1 -7.374 -1.064 0.823 1.00 0.00 H +HETATM 66 H16 UNL 1 -8.103 -0.636 -1.527 1.00 0.00 H +HETATM 67 H17 UNL 1 -8.754 0.845 -0.937 1.00 0.00 H +HETATM 68 H18 UNL 1 -9.786 1.779 0.683 1.00 0.00 H +HETATM 69 H19 UNL 1 -11.619 2.923 1.804 1.00 0.00 H +HETATM 70 H20 UNL 1 -13.696 1.696 2.390 1.00 0.00 H +HETATM 71 H21 UNL 1 -13.904 -0.690 1.846 1.00 0.00 H +HETATM 72 H22 UNL 1 -13.002 -2.721 0.937 1.00 0.00 H +HETATM 73 H23 UNL 1 -7.922 -2.705 -1.272 1.00 0.00 H +HETATM 74 H24 UNL 1 -8.274 -5.079 -1.639 1.00 0.00 H +HETATM 75 H25 UNL 1 -10.400 -6.157 -0.955 1.00 0.00 H +HETATM 76 H26 UNL 1 -12.169 -4.819 0.103 1.00 0.00 H +HETATM 77 H27 UNL 1 1.115 2.214 -2.197 1.00 0.00 H +HETATM 78 H28 UNL 1 -0.301 2.285 -2.992 1.00 0.00 H +HETATM 79 H29 UNL 1 1.899 -0.102 1.568 1.00 0.00 H +HETATM 80 H30 UNL 1 3.158 -1.809 0.699 1.00 0.00 H +HETATM 81 H31 UNL 1 3.109 -1.029 -0.894 1.00 0.00 H +HETATM 82 H32 UNL 1 5.412 -1.098 -0.175 1.00 0.00 H +HETATM 83 H33 UNL 1 4.883 0.589 -0.158 1.00 0.00 H +HETATM 84 H34 UNL 1 4.402 0.248 2.372 1.00 0.00 H +HETATM 85 H35 UNL 1 5.253 -1.283 2.237 1.00 0.00 H +HETATM 86 H36 UNL 1 6.431 1.498 1.610 1.00 0.00 H +HETATM 87 H37 UNL 1 6.592 0.627 3.112 1.00 0.00 H +HETATM 88 H38 UNL 1 7.643 -1.207 1.728 1.00 0.00 H +HETATM 89 H39 UNL 1 8.129 1.206 0.070 1.00 0.00 H +HETATM 90 H40 UNL 1 7.435 -0.258 -0.508 1.00 0.00 H +HETATM 91 H41 UNL 1 9.656 2.051 1.287 1.00 0.00 H +HETATM 92 H42 UNL 1 11.651 3.352 1.769 1.00 0.00 H +HETATM 93 H43 UNL 1 13.893 2.492 1.138 1.00 0.00 H +HETATM 94 H44 UNL 1 14.101 0.303 0.035 1.00 0.00 H +HETATM 95 H45 UNL 1 13.112 -1.708 -0.850 1.00 0.00 H +HETATM 96 H46 UNL 1 7.610 -2.350 -0.700 1.00 0.00 H +HETATM 97 H47 UNL 1 8.023 -4.519 -1.712 1.00 0.00 H +HETATM 98 H48 UNL 1 10.338 -5.243 -2.235 1.00 0.00 H +HETATM 99 H49 UNL 1 12.230 -3.764 -1.721 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 30 +CONECT 3 4 51 52 +CONECT 4 5 53 54 +CONECT 5 6 29 55 +CONECT 6 7 7 8 +CONECT 8 9 56 +CONECT 9 10 57 58 +CONECT 10 11 59 60 +CONECT 11 12 61 62 +CONECT 12 13 63 64 +CONECT 13 14 65 +CONECT 14 15 66 67 +CONECT 15 16 24 24 +CONECT 16 17 17 21 +CONECT 17 18 68 +CONECT 18 19 19 69 +CONECT 19 20 70 +CONECT 20 21 21 71 +CONECT 21 22 +CONECT 22 23 23 72 +CONECT 23 24 28 +CONECT 24 25 +CONECT 25 26 26 73 +CONECT 26 27 74 +CONECT 27 28 28 75 +CONECT 28 76 +CONECT 29 77 78 +CONECT 30 31 79 +CONECT 31 32 80 81 +CONECT 32 33 82 83 +CONECT 33 34 84 85 +CONECT 34 35 86 87 +CONECT 35 36 88 +CONECT 36 37 89 90 +CONECT 37 38 46 46 +CONECT 38 39 39 43 +CONECT 39 40 91 +CONECT 40 41 41 92 +CONECT 41 42 93 +CONECT 42 43 43 94 +CONECT 43 44 +CONECT 44 45 45 95 +CONECT 45 46 50 +CONECT 46 47 +CONECT 47 48 48 96 +CONECT 48 49 97 +CONECT 49 50 50 98 +CONECT 50 99 +END diff --git a/structures_3d/XZKQEBWKSNZZIH-UHFFFAOYSA-N.sdf b/structures_3d/XZKQEBWKSNZZIH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cc7cbcb64b829d7c202bcd2176f57618b79538eb --- /dev/null +++ b/structures_3d/XZKQEBWKSNZZIH-UHFFFAOYSA-N.sdf @@ -0,0 +1,208 @@ + + RDKit 3D + + 99104 0 0 0 0 0 0 0 0999 V2000 + 2.4334 1.4820 -1.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9835 1.2123 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9810 2.0771 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5900 3.3883 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3456 3.2764 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5552 2.3620 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6768 1.2355 -1.3886 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4794 2.9182 -0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7049 2.2285 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7535 2.3208 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1356 1.8158 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1592 0.3199 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4666 -0.1238 0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4870 -0.1657 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7383 -0.8945 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7664 -0.1679 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6819 1.2035 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7225 1.8717 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.8809 1.1859 1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9907 -0.1661 1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9486 -0.8490 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.0841 -2.2147 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0672 -2.9504 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8715 -2.3053 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8773 -3.1202 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0607 -4.4902 -1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2476 -5.0936 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2453 -4.3275 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3420 2.8529 -2.4307 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3482 0.0898 0.6774 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3158 -0.8625 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7596 -0.3819 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1810 -0.2766 1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4930 0.4863 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7018 -0.1989 1.5956 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1345 0.1223 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5352 -0.4202 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6770 0.3814 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6111 1.6406 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7515 2.3949 1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0020 1.9113 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1080 0.6700 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9662 -0.0987 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1119 -1.3502 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0127 -2.1652 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7039 -1.7197 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6420 -2.6104 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8623 -3.8645 -1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1540 -4.2722 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2215 -3.4268 -1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4477 2.3361 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0974 1.4710 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0834 4.0086 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4959 3.9390 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7520 4.2733 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4281 3.9124 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4565 1.1828 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0731 2.6867 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8521 3.3670 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4139 1.7634 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4805 2.3939 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8314 2.0274 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8439 -0.2758 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4386 0.1157 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3741 -1.0636 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1026 -0.6360 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7545 0.8453 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7857 1.7785 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6190 2.9232 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.6959 1.6964 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.9040 -0.6904 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0023 -2.7210 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9217 -2.7049 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2737 -5.0791 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3999 -6.1572 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1692 -4.8193 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1149 2.2142 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3007 2.2848 -2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8992 -0.1019 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1581 -1.8089 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1085 -1.0290 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4115 -1.0979 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8826 0.5889 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4021 0.2475 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2531 -1.2827 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4308 1.4983 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5923 0.6272 3.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6426 -1.2071 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1287 1.2063 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4350 -0.2582 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6558 2.0509 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6506 3.3520 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8927 2.4918 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1006 0.3032 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1117 -1.7080 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6103 -2.3495 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0226 -4.5190 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3383 -5.2434 -2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2303 -3.7636 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 5 29 1 0 + 2 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 2 0 + 43 44 1 0 + 44 45 2 0 + 45 46 1 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 49 50 2 0 + 24 15 2 0 + 46 37 2 0 + 21 16 1 0 + 28 23 1 0 + 43 38 1 0 + 50 45 1 0 + 3 51 1 0 + 3 52 1 0 + 4 53 1 0 + 4 54 1 0 + 5 55 1 0 + 8 56 1 0 + 9 57 1 0 + 9 58 1 0 + 10 59 1 0 + 10 60 1 0 + 11 61 1 0 + 11 62 1 0 + 12 63 1 0 + 12 64 1 0 + 13 65 1 0 + 14 66 1 0 + 14 67 1 0 + 17 68 1 0 + 18 69 1 0 + 19 70 1 0 + 20 71 1 0 + 22 72 1 0 + 25 73 1 0 + 26 74 1 0 + 27 75 1 0 + 28 76 1 0 + 29 77 1 0 + 29 78 1 0 + 30 79 1 0 + 31 80 1 0 + 31 81 1 0 + 32 82 1 0 + 32 83 1 0 + 33 84 1 0 + 33 85 1 0 + 34 86 1 0 + 34 87 1 0 + 35 88 1 0 + 36 89 1 0 + 36 90 1 0 + 39 91 1 0 + 40 92 1 0 + 41 93 1 0 + 42 94 1 0 + 44 95 1 0 + 47 96 1 0 + 48 97 1 0 + 49 98 1 0 + 50 99 1 0 +M END diff --git a/structures_3d/XZKQEBWKSNZZIH-UHFFFAOYSA-N.xyz b/structures_3d/XZKQEBWKSNZZIH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..430d27278ce130692ad1ef2c25c9c8a2221fc424 --- /dev/null +++ b/structures_3d/XZKQEBWKSNZZIH-UHFFFAOYSA-N.xyz @@ -0,0 +1,101 @@ +99 + +O 2.433438 1.482047 -1.138736 +C 1.983510 1.212336 -0.030817 +C 0.981043 2.077079 0.707764 +C 0.590019 3.388340 0.012828 +C -0.345571 3.276425 -1.204781 +C -1.555223 2.361983 -0.910752 +O -1.676777 1.235547 -1.388571 +N -2.479413 2.918245 -0.047936 +C -3.704892 2.228472 0.300498 +C -4.753454 2.320799 -0.809089 +C -6.135612 1.815796 -0.383541 +C -6.159214 0.319864 -0.054699 +N -7.466612 -0.123752 0.434245 +C -8.487045 -0.165720 -0.614965 +C -9.738256 -0.894524 -0.135148 +C -10.766350 -0.167869 0.551532 +C -10.681866 1.203504 0.901639 +C -11.722517 1.871696 1.552153 +C -12.880946 1.185931 1.884208 +C -12.990740 -0.166109 1.571362 +C -11.948559 -0.849043 0.919583 +C -12.084108 -2.214665 0.643575 +C -11.067151 -2.950418 0.026854 +C -9.871493 -2.305335 -0.366605 +C -8.877306 -3.120225 -0.965897 +C -9.060666 -4.490233 -1.175274 +C -10.247552 -5.093645 -0.792841 +C -11.245306 -4.327511 -0.196647 +N 0.341961 2.852870 -2.430685 +N 2.348156 0.089793 0.677367 +C 3.315818 -0.862532 0.169923 +C 4.759620 -0.381872 0.335605 +C 5.180972 -0.276635 1.803363 +C 6.493037 0.486258 2.028420 +N 7.701807 -0.198855 1.595561 +C 8.134507 0.122257 0.241400 +C 9.535170 -0.420152 -0.022936 +C 10.676976 0.381434 0.318814 +C 10.611118 1.640609 0.970042 +C 11.751455 2.394860 1.263449 +C 13.002016 1.911314 0.914207 +C 13.107972 0.670023 0.290909 +C 11.966174 -0.098712 -0.002362 +C 12.111927 -1.350234 -0.610562 +C 11.012716 -2.165178 -0.903899 +C 9.703900 -1.719724 -0.608090 +C 8.641996 -2.610399 -0.915862 +C 8.862279 -3.864485 -1.492530 +C 10.154025 -4.272209 -1.784028 +C 11.221507 -3.426823 -1.490237 +H 1.447727 2.336125 1.667020 +H 0.097434 1.471008 0.937379 +H 0.083402 4.008623 0.764918 +H 1.495902 3.939047 -0.271917 +H -0.751989 4.273345 -1.419705 +H -2.428107 3.912360 0.134888 +H -3.456458 1.182839 0.508614 +H -4.073089 2.686700 1.224855 +H -4.852068 3.366970 -1.126182 +H -4.413919 1.763448 -1.691376 +H -6.480550 2.393927 0.482829 +H -6.831377 2.027447 -1.204257 +H -5.843903 -0.275752 -0.919854 +H -5.438591 0.115721 0.744531 +H -7.374122 -1.063579 0.822781 +H -8.102600 -0.636028 -1.527176 +H -8.754465 0.845288 -0.937238 +H -9.785662 1.778527 0.683252 +H -11.618985 2.923173 1.803603 +H -13.695886 1.696423 2.389793 +H -13.904050 -0.690385 1.845974 +H -13.002277 -2.721010 0.937159 +H -7.921687 -2.704922 -1.272163 +H -8.273675 -5.079099 -1.639098 +H -10.399903 -6.157157 -0.954826 +H -12.169159 -4.819322 0.103250 +H 1.114935 2.214191 -2.196561 +H -0.300729 2.284781 -2.992466 +H 1.899213 -0.101941 1.567620 +H 3.158118 -1.808939 0.698559 +H 3.108506 -1.029004 -0.894433 +H 5.411532 -1.097918 -0.174638 +H 4.882580 0.588876 -0.158091 +H 4.402119 0.247510 2.371557 +H 5.253120 -1.282731 2.237478 +H 6.430799 1.498264 1.610211 +H 6.592256 0.627213 3.112012 +H 7.642625 -1.207120 1.727963 +H 8.128671 1.206252 0.070168 +H 7.434988 -0.258215 -0.507613 +H 9.655819 2.050891 1.287064 +H 11.650616 3.352042 1.768819 +H 13.892664 2.491800 1.138450 +H 14.100582 0.303166 0.035415 +H 13.111717 -1.707970 -0.849572 +H 7.610266 -2.349503 -0.699845 +H 8.022583 -4.518967 -1.711888 +H 10.338265 -5.243387 -2.235091 +H 12.230322 -3.763629 -1.720633 diff --git a/structures_3d/YADJLLGRNIGFBM-UHFFFAOYSA-S.pdb b/structures_3d/YADJLLGRNIGFBM-UHFFFAOYSA-S.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a2540fe45054c7d18e8960348ea333e5f2052b23 --- /dev/null +++ b/structures_3d/YADJLLGRNIGFBM-UHFFFAOYSA-S.pdb @@ -0,0 +1,415 @@ +HETATM 1 C1 UNL 1 13.349 -2.058 -6.791 1.00 0.00 C +HETATM 2 C2 UNL 1 12.472 -2.720 -5.740 1.00 0.00 C +HETATM 3 C3 UNL 1 11.496 -3.720 -6.367 1.00 0.00 C +HETATM 4 C4 UNL 1 10.583 -4.389 -5.334 1.00 0.00 C +HETATM 5 C5 UNL 1 9.174 -3.790 -5.233 1.00 0.00 C +HETATM 6 C6 UNL 1 9.146 -2.319 -4.821 1.00 0.00 C +HETATM 7 C7 UNL 1 7.735 -1.729 -4.705 1.00 0.00 C +HETATM 8 C8 UNL 1 6.878 -2.337 -3.588 1.00 0.00 C +HETATM 9 C9 UNL 1 5.850 -3.346 -4.111 1.00 0.00 C +HETATM 10 C10 UNL 1 5.102 -4.090 -2.997 1.00 0.00 C +HETATM 11 C11 UNL 1 4.349 -3.202 -2.001 1.00 0.00 C +HETATM 12 C12 UNL 1 3.135 -2.480 -2.602 1.00 0.00 C +HETATM 13 C13 UNL 1 3.044 -1.002 -2.206 1.00 0.00 C +HETATM 14 O1 UNL 1 2.515 -0.781 -0.889 1.00 0.00 O +HETATM 15 C14 UNL 1 3.487 -0.552 0.050 1.00 0.00 C +HETATM 16 C15 UNL 1 4.283 0.602 0.051 1.00 0.00 C +HETATM 17 C16 UNL 1 5.445 0.598 0.867 1.00 0.00 C +HETATM 18 C17 UNL 1 5.805 -0.492 1.667 1.00 0.00 C +HETATM 19 C18 UNL 1 4.875 -1.533 1.782 1.00 0.00 C +HETATM 20 C19 UNL 1 3.698 -1.569 1.007 1.00 0.00 C +HETATM 21 C20 UNL 1 2.753 -2.756 1.139 1.00 0.00 C +HETATM 22 C21 UNL 1 1.669 -2.712 2.211 1.00 0.00 C +HETATM 23 C22 UNL 1 1.999 -2.463 3.562 1.00 0.00 C +HETATM 24 C23 UNL 1 1.040 -2.508 4.585 1.00 0.00 C +HETATM 25 N1 UNL 1 1.338 -2.454 5.970 1.00 0.00 N +HETATM 26 C24 UNL 1 2.552 -2.461 6.587 1.00 0.00 C +HETATM 27 N2 UNL 1 3.712 -2.247 6.106 1.00 0.00 N +HETATM 28 N3 UNL 1 2.551 -2.758 7.981 1.00 0.00 N1+ +HETATM 29 C25 UNL 1 -0.304 -2.715 4.214 1.00 0.00 C +HETATM 30 C26 UNL 1 -0.685 -2.977 2.887 1.00 0.00 C +HETATM 31 C27 UNL 1 0.330 -3.058 1.913 1.00 0.00 C +HETATM 32 O2 UNL 1 -0.029 -3.502 0.662 1.00 0.00 O +HETATM 33 C28 UNL 1 0.413 -4.846 0.383 1.00 0.00 C +HETATM 34 C29 UNL 1 -0.525 -5.898 0.975 1.00 0.00 C +HETATM 35 C30 UNL 1 -0.059 -7.321 0.669 1.00 0.00 C +HETATM 36 C31 UNL 1 -0.922 -8.393 1.348 1.00 0.00 C +HETATM 37 C32 UNL 1 -0.775 -8.389 2.873 1.00 0.00 C +HETATM 38 C33 UNL 1 -1.525 -9.554 3.521 1.00 0.00 C +HETATM 39 C34 UNL 1 -1.520 -9.491 5.054 1.00 0.00 C +HETATM 40 C35 UNL 1 -0.129 -9.670 5.669 1.00 0.00 C +HETATM 41 C36 UNL 1 -0.107 -9.480 7.190 1.00 0.00 C +HETATM 42 C37 UNL 1 -0.848 -10.578 7.957 1.00 0.00 C +HETATM 43 C38 UNL 1 -0.874 -10.341 9.470 1.00 0.00 C +HETATM 44 C39 UNL 1 0.499 -10.404 10.123 1.00 0.00 C +HETATM 45 C40 UNL 1 -2.135 -3.306 2.573 1.00 0.00 C +HETATM 46 C41 UNL 1 -3.135 -2.163 2.566 1.00 0.00 C +HETATM 47 C42 UNL 1 -3.760 -1.786 3.777 1.00 0.00 C +HETATM 48 C43 UNL 1 -4.767 -0.811 3.820 1.00 0.00 C +HETATM 49 N4 UNL 1 -5.427 -0.402 4.998 1.00 0.00 N +HETATM 50 C44 UNL 1 -5.037 -0.581 6.278 1.00 0.00 C +HETATM 51 N5 UNL 1 -3.879 -0.746 6.784 1.00 0.00 N +HETATM 52 N6 UNL 1 -6.004 -0.559 7.309 1.00 0.00 N1+ +HETATM 53 C45 UNL 1 -5.117 -0.187 2.614 1.00 0.00 C +HETATM 54 C46 UNL 1 -4.515 -0.519 1.384 1.00 0.00 C +HETATM 55 C47 UNL 1 -3.543 -1.533 1.371 1.00 0.00 C +HETATM 56 O3 UNL 1 -2.984 -1.916 0.179 1.00 0.00 O +HETATM 57 C48 UNL 1 -3.768 -2.930 -0.472 1.00 0.00 C +HETATM 58 C49 UNL 1 -3.693 -2.702 -1.979 1.00 0.00 C +HETATM 59 C50 UNL 1 -4.696 -3.578 -2.727 1.00 0.00 C +HETATM 60 C51 UNL 1 -4.702 -3.258 -4.222 1.00 0.00 C +HETATM 61 C52 UNL 1 -5.767 -4.029 -5.009 1.00 0.00 C +HETATM 62 C53 UNL 1 -7.199 -3.652 -4.610 1.00 0.00 C +HETATM 63 C54 UNL 1 -8.264 -4.273 -5.520 1.00 0.00 C +HETATM 64 C55 UNL 1 -8.336 -3.604 -6.894 1.00 0.00 C +HETATM 65 C56 UNL 1 -9.494 -4.120 -7.754 1.00 0.00 C +HETATM 66 C57 UNL 1 -9.433 -5.606 -8.118 1.00 0.00 C +HETATM 67 C58 UNL 1 -8.164 -6.053 -8.849 1.00 0.00 C +HETATM 68 C59 UNL 1 -7.945 -5.339 -10.174 1.00 0.00 C +HETATM 69 C60 UNL 1 -5.046 0.146 0.129 1.00 0.00 C +HETATM 70 C61 UNL 1 -4.181 1.048 -0.737 1.00 0.00 C +HETATM 71 C62 UNL 1 -3.043 1.762 -0.329 1.00 0.00 C +HETATM 72 C63 UNL 1 -2.255 2.469 -1.277 1.00 0.00 C +HETATM 73 C64 UNL 1 -0.904 3.075 -0.890 1.00 0.00 C +HETATM 74 C65 UNL 1 0.413 2.751 -1.605 1.00 0.00 C +HETATM 75 C66 UNL 1 1.604 2.490 -0.870 1.00 0.00 C +HETATM 76 C67 UNL 1 2.813 2.181 -1.527 1.00 0.00 C +HETATM 77 C68 UNL 1 4.106 1.853 -0.797 1.00 0.00 C +HETATM 78 C69 UNL 1 2.865 2.287 -2.929 1.00 0.00 C +HETATM 79 C70 UNL 1 1.742 2.622 -3.686 1.00 0.00 C +HETATM 80 N7 UNL 1 1.812 2.824 -5.085 1.00 0.00 N +HETATM 81 C71 UNL 1 2.912 3.207 -5.779 1.00 0.00 C +HETATM 82 N8 UNL 1 3.957 3.840 -5.432 1.00 0.00 N +HETATM 83 N9 UNL 1 3.018 2.924 -7.158 1.00 0.00 N1+ +HETATM 84 C72 UNL 1 0.526 2.837 -3.011 1.00 0.00 C +HETATM 85 O4 UNL 1 1.666 2.460 0.500 1.00 0.00 O +HETATM 86 C73 UNL 1 1.393 3.685 1.189 1.00 0.00 C +HETATM 87 C74 UNL 1 2.645 4.509 1.491 1.00 0.00 C +HETATM 88 C75 UNL 1 2.999 5.448 0.332 1.00 0.00 C +HETATM 89 C76 UNL 1 3.959 6.576 0.721 1.00 0.00 C +HETATM 90 C77 UNL 1 3.317 7.588 1.677 1.00 0.00 C +HETATM 91 C78 UNL 1 4.126 8.877 1.845 1.00 0.00 C +HETATM 92 C79 UNL 1 4.115 9.754 0.592 1.00 0.00 C +HETATM 93 C80 UNL 1 4.624 11.182 0.820 1.00 0.00 C +HETATM 94 C81 UNL 1 6.093 11.276 1.250 1.00 0.00 C +HETATM 95 C82 UNL 1 6.267 11.378 2.768 1.00 0.00 C +HETATM 96 C83 UNL 1 7.724 11.576 3.196 1.00 0.00 C +HETATM 97 C84 UNL 1 8.608 10.374 2.900 1.00 0.00 C +HETATM 98 C85 UNL 1 -2.833 2.716 -2.541 1.00 0.00 C +HETATM 99 C86 UNL 1 -4.066 2.160 -2.933 1.00 0.00 C +HETATM 100 N10 UNL 1 -4.611 2.492 -4.201 1.00 0.00 N +HETATM 101 C87 UNL 1 -5.714 1.951 -4.796 1.00 0.00 C +HETATM 102 N11 UNL 1 -6.314 0.861 -4.526 1.00 0.00 N +HETATM 103 N12 UNL 1 -6.296 2.658 -5.887 1.00 0.00 N1+ +HETATM 104 C88 UNL 1 -4.667 1.268 -2.045 1.00 0.00 C +HETATM 105 O5 UNL 1 -2.762 1.756 1.016 1.00 0.00 O +HETATM 106 C89 UNL 1 -2.718 3.051 1.635 1.00 0.00 C +HETATM 107 C90 UNL 1 -3.874 3.270 2.610 1.00 0.00 C +HETATM 108 C91 UNL 1 -5.228 3.558 1.952 1.00 0.00 C +HETATM 109 C92 UNL 1 -5.283 4.764 1.010 1.00 0.00 C +HETATM 110 C93 UNL 1 -4.951 6.088 1.699 1.00 0.00 C +HETATM 111 C94 UNL 1 -5.006 7.297 0.759 1.00 0.00 C +HETATM 112 C95 UNL 1 -6.345 7.539 0.056 1.00 0.00 C +HETATM 113 C96 UNL 1 -7.568 7.653 0.970 1.00 0.00 C +HETATM 114 C97 UNL 1 -7.482 8.817 1.960 1.00 0.00 C +HETATM 115 C98 UNL 1 -8.785 8.961 2.752 1.00 0.00 C +HETATM 116 C99 UNL 1 -8.712 10.124 3.740 1.00 0.00 C +HETATM 117 CA0 UNL 1 -10.022 10.298 4.492 1.00 0.00 C +HETATM 118 N13 UNL 1 7.029 -0.586 2.371 1.00 0.00 N +HETATM 119 CA1 UNL 1 7.972 0.384 2.534 1.00 0.00 C +HETATM 120 N14 UNL 1 7.829 1.647 2.458 1.00 0.00 N +HETATM 121 N15 UNL 1 9.292 -0.037 2.860 1.00 0.00 N1+ +HETATM 122 H1 UNL 1 13.936 -2.801 -7.341 1.00 0.00 H +HETATM 123 H2 UNL 1 14.046 -1.358 -6.317 1.00 0.00 H +HETATM 124 H3 UNL 1 12.744 -1.498 -7.511 1.00 0.00 H +HETATM 125 H4 UNL 1 11.932 -1.944 -5.190 1.00 0.00 H +HETATM 126 H5 UNL 1 13.113 -3.237 -5.016 1.00 0.00 H +HETATM 127 H6 UNL 1 10.903 -3.239 -7.153 1.00 0.00 H +HETATM 128 H7 UNL 1 12.088 -4.502 -6.861 1.00 0.00 H +HETATM 129 H8 UNL 1 10.461 -5.441 -5.624 1.00 0.00 H +HETATM 130 H9 UNL 1 11.056 -4.398 -4.345 1.00 0.00 H +HETATM 131 H10 UNL 1 8.661 -3.909 -6.195 1.00 0.00 H +HETATM 132 H11 UNL 1 8.619 -4.386 -4.501 1.00 0.00 H +HETATM 133 H12 UNL 1 9.675 -2.190 -3.869 1.00 0.00 H +HETATM 134 H13 UNL 1 9.682 -1.724 -5.568 1.00 0.00 H +HETATM 135 H14 UNL 1 7.856 -0.658 -4.490 1.00 0.00 H +HETATM 136 H15 UNL 1 7.220 -1.789 -5.671 1.00 0.00 H +HETATM 137 H16 UNL 1 7.512 -2.792 -2.818 1.00 0.00 H +HETATM 138 H17 UNL 1 6.337 -1.515 -3.104 1.00 0.00 H +HETATM 139 H18 UNL 1 5.136 -2.830 -4.763 1.00 0.00 H +HETATM 140 H19 UNL 1 6.347 -4.094 -4.738 1.00 0.00 H +HETATM 141 H20 UNL 1 5.828 -4.695 -2.438 1.00 0.00 H +HETATM 142 H21 UNL 1 4.399 -4.797 -3.453 1.00 0.00 H +HETATM 143 H22 UNL 1 5.047 -2.498 -1.539 1.00 0.00 H +HETATM 144 H23 UNL 1 3.996 -3.853 -1.192 1.00 0.00 H +HETATM 145 H24 UNL 1 2.221 -3.000 -2.293 1.00 0.00 H +HETATM 146 H25 UNL 1 3.172 -2.530 -3.696 1.00 0.00 H +HETATM 147 H26 UNL 1 2.328 -0.533 -2.891 1.00 0.00 H +HETATM 148 H27 UNL 1 4.009 -0.507 -2.375 1.00 0.00 H +HETATM 149 H28 UNL 1 6.097 1.467 0.807 1.00 0.00 H +HETATM 150 H29 UNL 1 5.077 -2.369 2.450 1.00 0.00 H +HETATM 151 H30 UNL 1 3.356 -3.658 1.318 1.00 0.00 H +HETATM 152 H31 UNL 1 2.293 -2.922 0.163 1.00 0.00 H +HETATM 153 H32 UNL 1 3.038 -2.270 3.805 1.00 0.00 H +HETATM 154 H33 UNL 1 0.495 -2.467 6.529 1.00 0.00 H +HETATM 155 H34 UNL 1 4.493 -2.284 6.762 1.00 0.00 H +HETATM 156 H35 UNL 1 1.670 -3.180 8.274 1.00 0.00 H +HETATM 157 H36 UNL 1 2.726 -1.907 8.519 1.00 0.00 H +HETATM 158 H37 UNL 1 3.289 -3.442 8.177 1.00 0.00 H +HETATM 159 H38 UNL 1 -1.076 -2.741 4.979 1.00 0.00 H +HETATM 160 H39 UNL 1 1.438 -5.020 0.730 1.00 0.00 H +HETATM 161 H40 UNL 1 0.430 -4.946 -0.708 1.00 0.00 H +HETATM 162 H41 UNL 1 -0.584 -5.749 2.057 1.00 0.00 H +HETATM 163 H42 UNL 1 -1.538 -5.750 0.584 1.00 0.00 H +HETATM 164 H43 UNL 1 -0.091 -7.481 -0.416 1.00 0.00 H +HETATM 165 H44 UNL 1 0.985 -7.450 0.976 1.00 0.00 H +HETATM 166 H45 UNL 1 -1.974 -8.251 1.074 1.00 0.00 H +HETATM 167 H46 UNL 1 -0.620 -9.374 0.961 1.00 0.00 H +HETATM 168 H47 UNL 1 -1.160 -7.450 3.285 1.00 0.00 H +HETATM 169 H48 UNL 1 0.290 -8.444 3.124 1.00 0.00 H +HETATM 170 H49 UNL 1 -2.568 -9.542 3.181 1.00 0.00 H +HETATM 171 H50 UNL 1 -1.093 -10.506 3.189 1.00 0.00 H +HETATM 172 H51 UNL 1 -2.186 -10.281 5.420 1.00 0.00 H +HETATM 173 H52 UNL 1 -1.952 -8.537 5.379 1.00 0.00 H +HETATM 174 H53 UNL 1 0.561 -8.933 5.244 1.00 0.00 H +HETATM 175 H54 UNL 1 0.267 -10.659 5.411 1.00 0.00 H +HETATM 176 H55 UNL 1 -0.528 -8.499 7.442 1.00 0.00 H +HETATM 177 H56 UNL 1 0.943 -9.463 7.505 1.00 0.00 H +HETATM 178 H57 UNL 1 -1.886 -10.635 7.613 1.00 0.00 H +HETATM 179 H58 UNL 1 -0.388 -11.551 7.744 1.00 0.00 H +HETATM 180 H59 UNL 1 -1.335 -9.370 9.687 1.00 0.00 H +HETATM 181 H60 UNL 1 -1.513 -11.104 9.930 1.00 0.00 H +HETATM 182 H61 UNL 1 1.142 -9.587 9.786 1.00 0.00 H +HETATM 183 H62 UNL 1 0.997 -11.353 9.900 1.00 0.00 H +HETATM 184 H63 UNL 1 0.401 -10.320 11.210 1.00 0.00 H +HETATM 185 H64 UNL 1 -2.471 -4.055 3.306 1.00 0.00 H +HETATM 186 H65 UNL 1 -2.210 -3.845 1.630 1.00 0.00 H +HETATM 187 H66 UNL 1 -3.493 -2.340 4.673 1.00 0.00 H +HETATM 188 H67 UNL 1 -6.367 -0.063 4.809 1.00 0.00 H +HETATM 189 H68 UNL 1 -3.190 -0.663 6.024 1.00 0.00 H +HETATM 190 H69 UNL 1 -6.203 0.401 7.595 1.00 0.00 H +HETATM 191 H70 UNL 1 -6.858 -1.068 7.076 1.00 0.00 H +HETATM 192 H71 UNL 1 -5.546 -1.022 8.100 1.00 0.00 H +HETATM 193 H72 UNL 1 -5.888 0.583 2.619 1.00 0.00 H +HETATM 194 H73 UNL 1 -4.813 -2.922 -0.138 1.00 0.00 H +HETATM 195 H74 UNL 1 -3.350 -3.913 -0.233 1.00 0.00 H +HETATM 196 H75 UNL 1 -2.671 -2.901 -2.327 1.00 0.00 H +HETATM 197 H76 UNL 1 -3.883 -1.647 -2.200 1.00 0.00 H +HETATM 198 H77 UNL 1 -5.692 -3.410 -2.301 1.00 0.00 H +HETATM 199 H78 UNL 1 -4.453 -4.637 -2.575 1.00 0.00 H +HETATM 200 H79 UNL 1 -3.717 -3.498 -4.641 1.00 0.00 H +HETATM 201 H80 UNL 1 -4.854 -2.182 -4.372 1.00 0.00 H +HETATM 202 H81 UNL 1 -5.609 -3.820 -6.072 1.00 0.00 H +HETATM 203 H82 UNL 1 -5.619 -5.107 -4.874 1.00 0.00 H +HETATM 204 H83 UNL 1 -7.391 -4.001 -3.589 1.00 0.00 H +HETATM 205 H84 UNL 1 -7.313 -2.562 -4.599 1.00 0.00 H +HETATM 206 H85 UNL 1 -8.071 -5.347 -5.622 1.00 0.00 H +HETATM 207 H86 UNL 1 -9.238 -4.168 -5.026 1.00 0.00 H +HETATM 208 H87 UNL 1 -8.473 -2.523 -6.756 1.00 0.00 H +HETATM 209 H88 UNL 1 -7.391 -3.726 -7.433 1.00 0.00 H +HETATM 210 H89 UNL 1 -10.439 -3.932 -7.228 1.00 0.00 H +HETATM 211 H90 UNL 1 -9.541 -3.522 -8.673 1.00 0.00 H +HETATM 212 H91 UNL 1 -10.302 -5.843 -8.744 1.00 0.00 H +HETATM 213 H92 UNL 1 -9.544 -6.210 -7.210 1.00 0.00 H +HETATM 214 H93 UNL 1 -8.240 -7.130 -9.043 1.00 0.00 H +HETATM 215 H94 UNL 1 -7.285 -5.917 -8.209 1.00 0.00 H +HETATM 216 H95 UNL 1 -7.747 -4.274 -10.029 1.00 0.00 H +HETATM 217 H96 UNL 1 -8.817 -5.444 -10.826 1.00 0.00 H +HETATM 218 H97 UNL 1 -7.080 -5.769 -10.694 1.00 0.00 H +HETATM 219 H98 UNL 1 -5.437 -0.663 -0.500 1.00 0.00 H +HETATM 220 H99 UNL 1 -5.938 0.734 0.387 1.00 0.00 H +HETATM 221 HA0 UNL 1 -1.020 4.167 -0.884 1.00 0.00 H +HETATM 222 HA1 UNL 1 -0.741 2.766 0.142 1.00 0.00 H +HETATM 223 HA2 UNL 1 4.921 1.823 -1.535 1.00 0.00 H +HETATM 224 HA3 UNL 1 4.334 2.722 -0.169 1.00 0.00 H +HETATM 225 HA4 UNL 1 3.814 2.073 -3.422 1.00 0.00 H +HETATM 226 HA5 UNL 1 0.992 2.484 -5.569 1.00 0.00 H +HETATM 227 HA6 UNL 1 3.888 4.124 -4.446 1.00 0.00 H +HETATM 228 HA7 UNL 1 2.382 3.483 -7.723 1.00 0.00 H +HETATM 229 HA8 UNL 1 2.981 1.926 -7.361 1.00 0.00 H +HETATM 230 HA9 UNL 1 3.972 3.253 -7.371 1.00 0.00 H +HETATM 231 HB0 UNL 1 -0.334 3.123 -3.602 1.00 0.00 H +HETATM 232 HB1 UNL 1 0.648 4.313 0.695 1.00 0.00 H +HETATM 233 HB2 UNL 1 0.953 3.381 2.147 1.00 0.00 H +HETATM 234 HB3 UNL 1 3.497 3.862 1.723 1.00 0.00 H +HETATM 235 HB4 UNL 1 2.432 5.102 2.387 1.00 0.00 H +HETATM 236 HB5 UNL 1 2.089 5.895 -0.087 1.00 0.00 H +HETATM 237 HB6 UNL 1 3.456 4.871 -0.478 1.00 0.00 H +HETATM 238 HB7 UNL 1 4.267 7.078 -0.203 1.00 0.00 H +HETATM 239 HB8 UNL 1 4.867 6.158 1.173 1.00 0.00 H +HETATM 240 HB9 UNL 1 3.211 7.130 2.667 1.00 0.00 H +HETATM 241 HC0 UNL 1 2.305 7.838 1.336 1.00 0.00 H +HETATM 242 HC1 UNL 1 5.156 8.625 2.123 1.00 0.00 H +HETATM 243 HC2 UNL 1 3.690 9.441 2.680 1.00 0.00 H +HETATM 244 HC3 UNL 1 4.714 9.285 -0.197 1.00 0.00 H +HETATM 245 HC4 UNL 1 3.090 9.822 0.209 1.00 0.00 H +HETATM 246 HC5 UNL 1 4.520 11.713 -0.135 1.00 0.00 H +HETATM 247 HC6 UNL 1 3.975 11.705 1.533 1.00 0.00 H +HETATM 248 HC7 UNL 1 6.521 12.181 0.801 1.00 0.00 H +HETATM 249 HC8 UNL 1 6.656 10.428 0.844 1.00 0.00 H +HETATM 250 HC9 UNL 1 5.685 12.232 3.136 1.00 0.00 H +HETATM 251 HD0 UNL 1 5.866 10.490 3.266 1.00 0.00 H +HETATM 252 HD1 UNL 1 8.141 12.465 2.709 1.00 0.00 H +HETATM 253 HD2 UNL 1 7.746 11.765 4.275 1.00 0.00 H +HETATM 254 HD3 UNL 1 9.608 10.532 3.316 1.00 0.00 H +HETATM 255 HD4 UNL 1 8.718 10.212 1.825 1.00 0.00 H +HETATM 256 HD5 UNL 1 8.196 9.463 3.348 1.00 0.00 H +HETATM 257 HD6 UNL 1 -2.334 3.399 -3.219 1.00 0.00 H +HETATM 258 HD7 UNL 1 -4.217 3.353 -4.554 1.00 0.00 H +HETATM 259 HD8 UNL 1 -7.127 0.606 -5.092 1.00 0.00 H +HETATM 260 HD9 UNL 1 -7.290 2.807 -5.679 1.00 0.00 H +HETATM 261 HE0 UNL 1 -5.863 3.565 -6.047 1.00 0.00 H +HETATM 262 HE1 UNL 1 -6.223 2.085 -6.732 1.00 0.00 H +HETATM 263 HE2 UNL 1 -5.587 0.755 -2.317 1.00 0.00 H +HETATM 264 HE3 UNL 1 -1.786 3.070 2.216 1.00 0.00 H +HETATM 265 HE4 UNL 1 -2.661 3.881 0.926 1.00 0.00 H +HETATM 266 HE5 UNL 1 -3.981 2.386 3.248 1.00 0.00 H +HETATM 267 HE6 UNL 1 -3.622 4.102 3.276 1.00 0.00 H +HETATM 268 HE7 UNL 1 -5.552 2.680 1.391 1.00 0.00 H +HETATM 269 HE8 UNL 1 -5.972 3.696 2.747 1.00 0.00 H +HETATM 270 HE9 UNL 1 -4.618 4.610 0.153 1.00 0.00 H +HETATM 271 HF0 UNL 1 -6.299 4.808 0.601 1.00 0.00 H +HETATM 272 HF1 UNL 1 -3.937 6.042 2.113 1.00 0.00 H +HETATM 273 HF2 UNL 1 -5.625 6.244 2.549 1.00 0.00 H +HETATM 274 HF3 UNL 1 -4.232 7.182 -0.010 1.00 0.00 H +HETATM 275 HF4 UNL 1 -4.730 8.193 1.328 1.00 0.00 H +HETATM 276 HF5 UNL 1 -6.524 6.735 -0.669 1.00 0.00 H +HETATM 277 HF6 UNL 1 -6.260 8.459 -0.539 1.00 0.00 H +HETATM 278 HF7 UNL 1 -8.452 7.787 0.335 1.00 0.00 H +HETATM 279 HF8 UNL 1 -7.721 6.714 1.513 1.00 0.00 H +HETATM 280 HF9 UNL 1 -6.651 8.659 2.657 1.00 0.00 H +HETATM 281 HG0 UNL 1 -7.280 9.747 1.415 1.00 0.00 H +HETATM 282 HG1 UNL 1 -9.618 9.123 2.057 1.00 0.00 H +HETATM 283 HG2 UNL 1 -8.992 8.030 3.294 1.00 0.00 H +HETATM 284 HG3 UNL 1 -8.479 11.052 3.206 1.00 0.00 H +HETATM 285 HG4 UNL 1 -7.902 9.952 4.459 1.00 0.00 H +HETATM 286 HG5 UNL 1 -9.951 11.138 5.190 1.00 0.00 H +HETATM 287 HG6 UNL 1 -10.847 10.500 3.801 1.00 0.00 H +HETATM 288 HG7 UNL 1 -10.268 9.398 5.065 1.00 0.00 H +HETATM 289 HG8 UNL 1 7.233 -1.543 2.632 1.00 0.00 H +HETATM 290 HG9 UNL 1 8.649 2.230 2.644 1.00 0.00 H +HETATM 291 HH0 UNL 1 9.442 -1.021 2.641 1.00 0.00 H +HETATM 292 HH1 UNL 1 9.470 0.139 3.853 1.00 0.00 H +HETATM 293 HH2 UNL 1 9.955 0.506 2.299 1.00 0.00 H +CONECT 1 2 122 123 124 +CONECT 2 3 125 126 +CONECT 3 4 127 128 +CONECT 4 5 129 130 +CONECT 5 6 131 132 +CONECT 6 7 133 134 +CONECT 7 8 135 136 +CONECT 8 9 137 138 +CONECT 9 10 139 140 +CONECT 10 11 141 142 +CONECT 11 12 143 144 +CONECT 12 13 145 146 +CONECT 13 14 147 148 +CONECT 14 15 +CONECT 15 16 20 20 +CONECT 16 17 17 77 +CONECT 17 18 149 +CONECT 18 19 19 118 +CONECT 19 20 150 +CONECT 20 21 +CONECT 21 22 151 152 +CONECT 22 23 23 31 +CONECT 23 24 153 +CONECT 24 25 29 29 +CONECT 25 26 154 +CONECT 26 27 27 28 +CONECT 27 155 +CONECT 28 156 157 158 +CONECT 29 30 159 +CONECT 30 31 31 45 +CONECT 31 32 +CONECT 32 33 +CONECT 33 34 160 161 +CONECT 34 35 162 163 +CONECT 35 36 164 165 +CONECT 36 37 166 167 +CONECT 37 38 168 169 +CONECT 38 39 170 171 +CONECT 39 40 172 173 +CONECT 40 41 174 175 +CONECT 41 42 176 177 +CONECT 42 43 178 179 +CONECT 43 44 180 181 +CONECT 44 182 183 184 +CONECT 45 46 185 186 +CONECT 46 47 47 55 +CONECT 47 48 187 +CONECT 48 49 53 53 +CONECT 49 50 188 +CONECT 50 51 51 52 +CONECT 51 189 +CONECT 52 190 191 192 +CONECT 53 54 193 +CONECT 54 55 55 69 +CONECT 55 56 +CONECT 56 57 +CONECT 57 58 194 195 +CONECT 58 59 196 197 +CONECT 59 60 198 199 +CONECT 60 61 200 201 +CONECT 61 62 202 203 +CONECT 62 63 204 205 +CONECT 63 64 206 207 +CONECT 64 65 208 209 +CONECT 65 66 210 211 +CONECT 66 67 212 213 +CONECT 67 68 214 215 +CONECT 68 216 217 218 +CONECT 69 70 219 220 +CONECT 70 71 71 104 +CONECT 71 72 105 +CONECT 72 73 98 98 +CONECT 73 74 221 222 +CONECT 74 75 75 84 +CONECT 75 76 85 +CONECT 76 77 78 78 +CONECT 77 223 224 +CONECT 78 79 225 +CONECT 79 80 84 84 +CONECT 80 81 226 +CONECT 81 82 82 83 +CONECT 82 227 +CONECT 83 228 229 230 +CONECT 84 231 +CONECT 85 86 +CONECT 86 87 232 233 +CONECT 87 88 234 235 +CONECT 88 89 236 237 +CONECT 89 90 238 239 +CONECT 90 91 240 241 +CONECT 91 92 242 243 +CONECT 92 93 244 245 +CONECT 93 94 246 247 +CONECT 94 95 248 249 +CONECT 95 96 250 251 +CONECT 96 97 252 253 +CONECT 97 254 255 256 +CONECT 98 99 257 +CONECT 99 100 104 104 +CONECT 100 101 258 +CONECT 101 102 102 103 +CONECT 102 259 +CONECT 103 260 261 262 +CONECT 104 263 +CONECT 105 106 +CONECT 106 107 264 265 +CONECT 107 108 266 267 +CONECT 108 109 268 269 +CONECT 109 110 270 271 +CONECT 110 111 272 273 +CONECT 111 112 274 275 +CONECT 112 113 276 277 +CONECT 113 114 278 279 +CONECT 114 115 280 281 +CONECT 115 116 282 283 +CONECT 116 117 284 285 +CONECT 117 286 287 288 +CONECT 118 119 289 +CONECT 119 120 120 121 +CONECT 120 290 +CONECT 121 291 292 293 +END diff --git a/structures_3d/YADJLLGRNIGFBM-UHFFFAOYSA-S.sdf b/structures_3d/YADJLLGRNIGFBM-UHFFFAOYSA-S.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2570a92b333812d20655afc7c64354207dd1198a --- /dev/null +++ b/structures_3d/YADJLLGRNIGFBM-UHFFFAOYSA-S.sdf @@ -0,0 +1,597 @@ + + RDKit 3D + +293298 0 0 0 0 0 0 0 0999 V2000 + 13.3494 -2.0577 -6.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4715 -2.7202 -5.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4962 -3.7200 -6.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5829 -4.3890 -5.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1742 -3.7897 -5.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1456 -2.3193 -4.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7352 -1.7286 -4.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8783 -2.3370 -3.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8496 -3.3460 -4.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1020 -4.0904 -2.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3489 -3.2020 -2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1350 -2.4795 -2.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0441 -1.0018 -2.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5149 -0.7807 -0.8887 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4869 -0.5522 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2832 0.6020 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4452 0.5980 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8052 -0.4919 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8749 -1.5331 1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6976 -1.5692 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7531 -2.7557 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6685 -2.7119 2.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9994 -2.4631 3.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0399 -2.5078 4.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3375 -2.4544 5.9704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5521 -2.4608 6.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7115 -2.2467 6.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5511 -2.7580 7.9809 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3043 -2.7150 4.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6851 -2.9765 2.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3300 -3.0579 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0288 -3.5016 0.6617 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4133 -4.8459 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5255 -5.8977 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0592 -7.3212 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9215 -8.3929 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7748 -8.3888 2.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5249 -9.5542 3.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5204 -9.4912 5.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1288 -9.6696 5.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1073 -9.4802 7.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8479 -10.5781 7.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8736 -10.3407 9.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4989 -10.4039 10.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1350 -3.3063 2.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1345 -2.1632 2.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7602 -1.7857 3.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7669 -0.8108 3.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4271 -0.4024 4.9977 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0368 -0.5813 6.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8790 -0.7462 6.7842 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0039 -0.5591 7.3088 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1171 -0.1870 2.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5155 -0.5190 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5427 -1.5326 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9838 -1.9165 0.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7684 -2.9302 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6927 -2.7018 -1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6958 -3.5783 -2.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7016 -3.2578 -4.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7673 -4.0294 -5.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1985 -3.6518 -4.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2637 -4.2733 -5.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3357 -3.6036 -6.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4944 -4.1197 -7.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4325 -5.6062 -8.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1643 -6.0534 -8.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9446 -5.3393 -10.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0457 0.1462 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1811 1.0483 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0426 1.7622 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2552 2.4692 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9042 3.0753 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4125 2.7509 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6045 2.4904 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8127 2.1807 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1058 1.8528 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8654 2.2866 -2.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7422 2.6223 -3.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8124 2.8239 -5.0853 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9118 3.2073 -5.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9573 3.8400 -5.4318 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0180 2.9242 -7.1585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5256 2.8367 -3.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6656 2.4604 0.4999 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3933 3.6845 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6449 4.5094 1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9988 5.4479 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9594 6.5764 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3170 7.5880 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1261 8.8775 1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1155 9.7544 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6241 11.1818 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0930 11.2761 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2672 11.3776 2.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7238 11.5756 3.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6076 10.3740 2.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8327 2.7155 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0662 2.1598 -2.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6114 2.4922 -4.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7138 1.9509 -4.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3139 0.8606 -4.5262 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2959 2.6584 -5.8872 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6674 1.2682 -2.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7621 1.7556 1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7176 3.0507 1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8743 3.2702 2.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2281 3.5580 1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2832 4.7640 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9510 6.0875 1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0061 7.2967 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3450 7.5395 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5678 7.6532 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4819 8.8167 1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7847 8.9605 2.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7117 10.1240 3.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0221 10.2978 4.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0291 -0.5860 2.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9717 0.3838 2.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8294 1.6475 2.4582 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2919 -0.0367 2.8596 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9364 -2.8008 -7.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0461 -1.3584 -6.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7437 -1.4976 -7.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9324 -1.9435 -5.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1128 -3.2367 -5.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9030 -3.2386 -7.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0883 -4.5024 -6.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4612 -5.4409 -5.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0565 -4.3979 -4.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6606 -3.9091 -6.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6192 -4.3860 -4.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6747 -2.1905 -3.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6821 -1.7240 -5.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8557 -0.6578 -4.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2196 -1.7893 -5.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5116 -2.7925 -2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3369 -1.5148 -3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1362 -2.8301 -4.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3473 -4.0936 -4.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8276 -4.6947 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3994 -4.7973 -3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0469 -2.4984 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9956 -3.8527 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2208 -3.0000 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1722 -2.5299 -3.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3277 -0.5333 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0088 -0.5069 -2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0969 1.4670 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0774 -2.3690 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3556 -3.6579 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2927 -2.9221 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0381 -2.2699 3.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4949 -2.4670 6.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4932 -2.2837 6.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6699 -3.1801 8.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7255 -1.9072 8.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2885 -3.4424 8.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0757 -2.7409 4.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4376 -5.0198 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4298 -4.9460 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5840 -5.7488 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5379 -5.7501 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0914 -7.4805 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9854 -7.4496 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9736 -8.2512 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6197 -9.3740 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1598 -7.4496 3.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2897 -8.4438 3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5675 -9.5422 3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0932 -10.5058 3.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1860 -10.2807 5.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9518 -8.5367 5.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5607 -8.9329 5.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2670 -10.6593 5.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5282 -8.4994 7.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9427 -9.4634 7.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8862 -10.6349 7.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3885 -11.5506 7.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3347 -9.3700 9.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5132 -11.1041 9.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1425 -9.5865 9.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9967 -11.3530 9.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4008 -10.3203 11.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4712 -4.0554 3.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2104 -3.8453 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4934 -2.3402 4.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3672 -0.0635 4.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1897 -0.6626 6.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2028 0.4010 7.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8583 -1.0679 7.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5460 -1.0217 8.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8884 0.5825 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8133 -2.9217 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3496 -3.9130 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6711 -2.9011 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8825 -1.6470 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6917 -3.4099 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4526 -4.6374 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7165 -3.4984 -4.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8537 -2.1816 -4.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6090 -3.8198 -6.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6194 -5.1074 -4.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3906 -4.0010 -3.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3129 -2.5620 -4.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0713 -5.3467 -5.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2379 -4.1684 -5.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4734 -2.5234 -6.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3913 -3.7256 -7.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4390 -3.9322 -7.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5411 -3.5222 -8.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3020 -5.8427 -8.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5438 -6.2100 -7.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2397 -7.1305 -9.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2852 -5.9173 -8.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7468 -4.2736 -10.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8170 -5.4441 -10.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0803 -5.7686 -10.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4370 -0.6633 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9376 0.7342 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0204 4.1674 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7409 2.7655 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9209 1.8232 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3338 2.7225 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8136 2.0731 -3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9919 2.4843 -5.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8877 4.1237 -4.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3821 3.4827 -7.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9810 1.9264 -7.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9724 3.2528 -7.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3341 3.1235 -3.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6482 4.3134 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9530 3.3812 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4973 3.8616 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4316 5.1017 2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0888 5.8947 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4561 4.8712 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2674 7.0778 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8671 6.1579 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2111 7.1304 2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3047 7.8380 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1557 8.6247 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6899 9.4408 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7141 9.2852 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0905 9.8221 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5197 11.7128 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9750 11.7047 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5215 12.1814 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6556 10.4285 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6852 12.2319 3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8661 10.4903 3.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1408 12.4649 2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7456 11.7654 4.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6084 10.5321 3.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7183 10.2117 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1964 9.4627 3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3344 3.3985 -3.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2170 3.3528 -4.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1267 0.6057 -5.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2900 2.8069 -5.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8634 3.5653 -6.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2234 2.0846 -6.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5875 0.7551 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7865 3.0698 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6607 3.8812 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9810 2.3856 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6215 4.1018 3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5523 2.6799 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9721 3.6961 2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6175 4.6100 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2985 4.8082 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9369 6.0423 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6247 6.2436 2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2318 7.1819 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7299 8.1928 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5244 6.7352 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2602 8.4587 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4523 7.7874 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7207 6.7142 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6512 8.6594 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2796 9.7470 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6185 9.1226 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9919 8.0301 3.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4795 11.0524 3.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9024 9.9524 4.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9509 11.1376 5.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8468 10.4997 3.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2682 9.3980 5.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2334 -1.5426 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6495 2.2298 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4416 -1.0214 2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4703 0.1392 3.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9547 0.5062 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 3 + 26 28 1 0 + 24 29 2 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 30 45 1 0 + 45 46 1 0 + 46 47 2 0 + 47 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 2 3 + 50 52 1 0 + 48 53 2 0 + 53 54 1 0 + 54 55 2 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 67 68 1 0 + 54 69 1 0 + 69 70 1 0 + 70 71 2 0 + 71 72 1 0 + 72 73 1 0 + 73 74 1 0 + 74 75 2 0 + 75 76 1 0 + 76 77 1 0 + 76 78 2 0 + 78 79 1 0 + 79 80 1 0 + 80 81 1 0 + 81 82 2 3 + 81 83 1 0 + 79 84 2 0 + 75 85 1 0 + 85 86 1 0 + 86 87 1 0 + 87 88 1 0 + 88 89 1 0 + 89 90 1 0 + 90 91 1 0 + 91 92 1 0 + 92 93 1 0 + 93 94 1 0 + 94 95 1 0 + 95 96 1 0 + 96 97 1 0 + 72 98 2 0 + 98 99 1 0 + 99100 1 0 +100101 1 0 +101102 2 3 +101103 1 0 + 99104 2 0 + 71105 1 0 +105106 1 0 +106107 1 0 +107108 1 0 +108109 1 0 +109110 1 0 +110111 1 0 +111112 1 0 +112113 1 0 +113114 1 0 +114115 1 0 +115116 1 0 +116117 1 0 + 18118 1 0 +118119 1 0 +119120 2 3 +119121 1 0 + 20 15 2 0 + 31 22 1 0 + 55 46 1 0 +104 70 1 0 + 77 16 1 0 + 84 74 1 0 + 1122 1 0 + 1123 1 0 + 1124 1 0 + 2125 1 0 + 2126 1 0 + 3127 1 0 + 3128 1 0 + 4129 1 0 + 4130 1 0 + 5131 1 0 + 5132 1 0 + 6133 1 0 + 6134 1 0 + 7135 1 0 + 7136 1 0 + 8137 1 0 + 8138 1 0 + 9139 1 0 + 9140 1 0 + 10141 1 0 + 10142 1 0 + 11143 1 0 + 11144 1 0 + 12145 1 0 + 12146 1 0 + 13147 1 0 + 13148 1 0 + 17149 1 0 + 19150 1 0 + 21151 1 0 + 21152 1 0 + 23153 1 0 + 25154 1 0 + 27155 1 0 + 28156 1 0 + 28157 1 0 + 28158 1 0 + 29159 1 0 + 33160 1 0 + 33161 1 0 + 34162 1 0 + 34163 1 0 + 35164 1 0 + 35165 1 0 + 36166 1 0 + 36167 1 0 + 37168 1 0 + 37169 1 0 + 38170 1 0 + 38171 1 0 + 39172 1 0 + 39173 1 0 + 40174 1 0 + 40175 1 0 + 41176 1 0 + 41177 1 0 + 42178 1 0 + 42179 1 0 + 43180 1 0 + 43181 1 0 + 44182 1 0 + 44183 1 0 + 44184 1 0 + 45185 1 0 + 45186 1 0 + 47187 1 0 + 49188 1 0 + 51189 1 0 + 52190 1 0 + 52191 1 0 + 52192 1 0 + 53193 1 0 + 57194 1 0 + 57195 1 0 + 58196 1 0 + 58197 1 0 + 59198 1 0 + 59199 1 0 + 60200 1 0 + 60201 1 0 + 61202 1 0 + 61203 1 0 + 62204 1 0 + 62205 1 0 + 63206 1 0 + 63207 1 0 + 64208 1 0 + 64209 1 0 + 65210 1 0 + 65211 1 0 + 66212 1 0 + 66213 1 0 + 67214 1 0 + 67215 1 0 + 68216 1 0 + 68217 1 0 + 68218 1 0 + 69219 1 0 + 69220 1 0 + 73221 1 0 + 73222 1 0 + 77223 1 0 + 77224 1 0 + 78225 1 0 + 80226 1 0 + 82227 1 0 + 83228 1 0 + 83229 1 0 + 83230 1 0 + 84231 1 0 + 86232 1 0 + 86233 1 0 + 87234 1 0 + 87235 1 0 + 88236 1 0 + 88237 1 0 + 89238 1 0 + 89239 1 0 + 90240 1 0 + 90241 1 0 + 91242 1 0 + 91243 1 0 + 92244 1 0 + 92245 1 0 + 93246 1 0 + 93247 1 0 + 94248 1 0 + 94249 1 0 + 95250 1 0 + 95251 1 0 + 96252 1 0 + 96253 1 0 + 97254 1 0 + 97255 1 0 + 97256 1 0 + 98257 1 0 +100258 1 0 +102259 1 0 +103260 1 0 +103261 1 0 +103262 1 0 +104263 1 0 +106264 1 0 +106265 1 0 +107266 1 0 +107267 1 0 +108268 1 0 +108269 1 0 +109270 1 0 +109271 1 0 +110272 1 0 +110273 1 0 +111274 1 0 +111275 1 0 +112276 1 0 +112277 1 0 +113278 1 0 +113279 1 0 +114280 1 0 +114281 1 0 +115282 1 0 +115283 1 0 +116284 1 0 +116285 1 0 +117286 1 0 +117287 1 0 +117288 1 0 +118289 1 0 +120290 1 0 +121291 1 0 +121292 1 0 +121293 1 0 +M CHG 5 28 1 52 1 83 1 103 1 121 1 +M END diff --git a/structures_3d/YADJLLGRNIGFBM-UHFFFAOYSA-S.xyz b/structures_3d/YADJLLGRNIGFBM-UHFFFAOYSA-S.xyz new file mode 100644 index 0000000000000000000000000000000000000000..96aa835c56e41c336842f074226a7d25fb94780f --- /dev/null +++ b/structures_3d/YADJLLGRNIGFBM-UHFFFAOYSA-S.xyz @@ -0,0 +1,295 @@ +293 + +C 13.349382 -2.057679 -6.791262 +C 12.471509 -2.720173 -5.740208 +C 11.496237 -3.720013 -6.367488 +C 10.582878 -4.389025 -5.333743 +C 9.174245 -3.789715 -5.233090 +C 9.145621 -2.319257 -4.821145 +C 7.735199 -1.728629 -4.704796 +C 6.878287 -2.336951 -3.587886 +C 5.849572 -3.345959 -4.110738 +C 5.102035 -4.090423 -2.997108 +C 4.348920 -3.201964 -2.000886 +C 3.135032 -2.479547 -2.602243 +C 3.044072 -1.001776 -2.206469 +O 2.514948 -0.780738 -0.888673 +C 3.486920 -0.552169 0.049701 +C 4.283228 0.602027 0.051155 +C 5.445165 0.597956 0.866965 +C 5.805174 -0.491926 1.667226 +C 4.874869 -1.533119 1.782177 +C 3.697614 -1.569241 1.006693 +C 2.753077 -2.755688 1.139408 +C 1.668525 -2.711867 2.211435 +C 1.999430 -2.463071 3.561642 +C 1.039864 -2.507828 4.584664 +N 1.337544 -2.454380 5.970438 +C 2.552070 -2.460751 6.586908 +N 3.711545 -2.246692 6.105873 +N 2.551093 -2.758013 7.980907 +C -0.304320 -2.715010 4.214354 +C -0.685125 -2.976525 2.886832 +C 0.329995 -3.057930 1.912985 +O -0.028761 -3.501624 0.661724 +C 0.413307 -4.845942 0.382599 +C -0.525476 -5.897653 0.975103 +C -0.059222 -7.321174 0.669162 +C -0.921535 -8.392927 1.348162 +C -0.774837 -8.388846 2.872991 +C -1.524907 -9.554204 3.520986 +C -1.520432 -9.491242 5.053505 +C -0.128769 -9.669598 5.668698 +C -0.107254 -9.480213 7.190260 +C -0.847856 -10.578135 7.956924 +C -0.873567 -10.340714 9.470018 +C 0.498902 -10.403878 10.122694 +C -2.135042 -3.306326 2.573486 +C -3.134532 -2.163211 2.566141 +C -3.760187 -1.785655 3.777404 +C -4.766893 -0.810806 3.819532 +N -5.427089 -0.402426 4.997707 +C -5.036767 -0.581269 6.277606 +N -3.879022 -0.746186 6.784176 +N -6.003945 -0.559070 7.308844 +C -5.117094 -0.186998 2.613941 +C -4.515481 -0.519001 1.383758 +C -3.542729 -1.532619 1.370817 +O -2.983752 -1.916497 0.178755 +C -3.768404 -2.930159 -0.472405 +C -3.692750 -2.701764 -1.979204 +C -4.695817 -3.578302 -2.726884 +C -4.701600 -3.257787 -4.222401 +C -5.767336 -4.029431 -5.009271 +C -7.198537 -3.651795 -4.610134 +C -8.263736 -4.273267 -5.519835 +C -8.335732 -3.603609 -6.894460 +C -9.494385 -4.119717 -7.753678 +C -9.432513 -5.606187 -8.117580 +C -8.164308 -6.053357 -8.849433 +C -7.944632 -5.339323 -10.174114 +C -5.045663 0.146236 0.128847 +C -4.181143 1.048288 -0.737330 +C -3.042589 1.762194 -0.328690 +C -2.255179 2.469163 -1.276764 +C -0.904160 3.075254 -0.889676 +C 0.412543 2.750894 -1.604785 +C 1.604483 2.490443 -0.869928 +C 2.812711 2.180657 -1.527268 +C 4.105819 1.852801 -0.797009 +C 2.865439 2.286647 -2.928553 +C 1.742194 2.622281 -3.686392 +N 1.812357 2.823882 -5.085327 +C 2.911755 3.207280 -5.779091 +N 3.957350 3.839974 -5.431788 +N 3.018043 2.924158 -7.158483 +C 0.525645 2.836675 -3.010659 +O 1.665619 2.460427 0.499882 +C 1.393265 3.684516 1.188952 +C 2.644914 4.509393 1.491108 +C 2.998766 5.447894 0.331881 +C 3.959403 6.576450 0.720968 +C 3.317003 7.587979 1.677027 +C 4.126108 8.877491 1.845121 +C 4.115498 9.754374 0.592299 +C 4.624143 11.181794 0.820075 +C 6.093001 11.276140 1.250157 +C 6.267156 11.377605 2.768363 +C 7.723764 11.575619 3.195648 +C 8.607552 10.373960 2.900498 +C -2.832730 2.715519 -2.541164 +C -4.066228 2.159822 -2.932526 +N -4.611399 2.492177 -4.201498 +C -5.713771 1.950886 -4.796443 +N -6.313885 0.860561 -4.526198 +N -6.295937 2.658374 -5.887213 +C -4.667352 1.268193 -2.045127 +O -2.762141 1.755551 1.015621 +C -2.717626 3.050651 1.635333 +C -3.874302 3.270196 2.609803 +C -5.228109 3.557998 1.952379 +C -5.283248 4.764007 1.009767 +C -4.950950 6.087527 1.698669 +C -5.006057 7.296694 0.758890 +C -6.345043 7.539473 0.055906 +C -7.567786 7.653213 0.969929 +C -7.481932 8.816662 1.960061 +C -8.784658 8.960514 2.751501 +C -8.711748 10.124026 3.740263 +C -10.022058 10.297755 4.491952 +N 7.029100 -0.585964 2.371263 +C 7.971659 0.383752 2.534322 +N 7.829448 1.647470 2.458195 +N 9.291922 -0.036719 2.859643 +H 13.936418 -2.800774 -7.340695 +H 14.046108 -1.358393 -6.317139 +H 12.743688 -1.497634 -7.510579 +H 11.932404 -1.943530 -5.190087 +H 13.112793 -3.236654 -5.015561 +H 10.902989 -3.238622 -7.153276 +H 12.088278 -4.502390 -6.860868 +H 10.461169 -5.440850 -5.623566 +H 11.056478 -4.397857 -4.344984 +H 8.660587 -3.909070 -6.195259 +H 8.619246 -4.386023 -4.500602 +H 9.674731 -2.190471 -3.869177 +H 9.682115 -1.723968 -5.567796 +H 7.855690 -0.657816 -4.489751 +H 7.219582 -1.789283 -5.671275 +H 7.511611 -2.792460 -2.818037 +H 6.336908 -1.514813 -3.104361 +H 5.136241 -2.830082 -4.762896 +H 6.347331 -4.093558 -4.738115 +H 5.827623 -4.694731 -2.437539 +H 4.399444 -4.797330 -3.453058 +H 5.046860 -2.498352 -1.538634 +H 3.995641 -3.852657 -1.192039 +H 2.220762 -2.999968 -2.292895 +H 3.172187 -2.529928 -3.696023 +H 2.327734 -0.533338 -2.890786 +H 4.008784 -0.506869 -2.375238 +H 6.096863 1.467025 0.807440 +H 5.077404 -2.369026 2.449550 +H 3.355624 -3.657949 1.317687 +H 2.292707 -2.922094 0.162615 +H 3.038133 -2.269878 3.804661 +H 0.494908 -2.467001 6.528692 +H 4.493166 -2.283662 6.761643 +H 1.669876 -3.180117 8.274061 +H 2.725515 -1.907181 8.519111 +H 3.288522 -3.442403 8.176717 +H -1.075709 -2.740877 4.978580 +H 1.437565 -5.019815 0.729664 +H 0.429839 -4.945963 -0.708288 +H -0.584044 -5.748767 2.056621 +H -1.537868 -5.750121 0.584082 +H -0.091412 -7.480522 -0.415562 +H 0.985433 -7.449639 0.975988 +H -1.973649 -8.251188 1.073633 +H -0.619690 -9.374044 0.961434 +H -1.159808 -7.449631 3.285223 +H 0.289686 -8.443787 3.123503 +H -2.567505 -9.542204 3.181439 +H -1.093168 -10.505756 3.189082 +H -2.186048 -10.280737 5.420461 +H -1.951848 -8.536723 5.379472 +H 0.560729 -8.932879 5.243607 +H 0.267024 -10.659332 5.411322 +H -0.528241 -8.499412 7.442269 +H 0.942713 -9.463442 7.505057 +H -1.886164 -10.634850 7.612854 +H -0.388456 -11.550644 7.744387 +H -1.334724 -9.369963 9.686849 +H -1.513200 -11.104059 9.929550 +H 1.142495 -9.586526 9.785707 +H 0.996686 -11.352990 9.899629 +H 0.400780 -10.320280 11.209803 +H -2.471165 -4.055371 3.305610 +H -2.210364 -3.845277 1.629759 +H -3.493387 -2.340234 4.673452 +H -6.367180 -0.063451 4.809143 +H -3.189746 -0.662626 6.023801 +H -6.202779 0.401021 7.595244 +H -6.858308 -1.067864 7.076102 +H -5.546000 -1.021689 8.100415 +H -5.888395 0.582531 2.618744 +H -4.813331 -2.921671 -0.137849 +H -3.349559 -3.912968 -0.233286 +H -2.671053 -2.901080 -2.327393 +H -3.882533 -1.647008 -2.199638 +H -5.691669 -3.409901 -2.301386 +H -4.452616 -4.637419 -2.574809 +H -3.716549 -3.498404 -4.640718 +H -4.853733 -2.181619 -4.372312 +H -5.608997 -3.819846 -6.072461 +H -5.619406 -5.107407 -4.873743 +H -7.390599 -4.001018 -3.589422 +H -7.312939 -2.562008 -4.598990 +H -8.071348 -5.346658 -5.621530 +H -9.237934 -4.168376 -5.026126 +H -8.473403 -2.523438 -6.756475 +H -7.391281 -3.725591 -7.432930 +H -10.439028 -3.932218 -7.227530 +H -9.541139 -3.522168 -8.672641 +H -10.301992 -5.842665 -8.743512 +H -9.543794 -6.210021 -7.209908 +H -8.239727 -7.130482 -9.042651 +H -7.285182 -5.917320 -8.209429 +H -7.746757 -4.273635 -10.028755 +H -8.817043 -5.444106 -10.825939 +H -7.080291 -5.768599 -10.693865 +H -5.437034 -0.663264 -0.500062 +H -5.937562 0.734171 0.386937 +H -1.020375 4.167353 -0.884350 +H -0.740865 2.765528 0.141699 +H 4.920888 1.823165 -1.534617 +H 4.333846 2.722464 -0.169151 +H 3.813619 2.073095 -3.421903 +H 0.991927 2.484314 -5.569150 +H 3.887723 4.123700 -4.446005 +H 2.382099 3.482686 -7.723490 +H 2.981006 1.926352 -7.360573 +H 3.972388 3.252774 -7.370543 +H -0.334148 3.123479 -3.601715 +H 0.648229 4.313419 0.695437 +H 0.953049 3.381157 2.146637 +H 3.497273 3.861641 1.722589 +H 2.431579 5.101698 2.386642 +H 2.088782 5.894687 -0.086533 +H 3.456112 4.871195 -0.478152 +H 4.267427 7.077827 -0.202955 +H 4.867114 6.157892 1.173247 +H 3.211121 7.130369 2.667469 +H 2.304710 7.837998 1.336329 +H 5.155712 8.624658 2.123448 +H 3.689860 9.440751 2.679687 +H 4.714074 9.285194 -0.197117 +H 3.090479 9.822134 0.208542 +H 4.519723 11.712750 -0.134997 +H 3.975018 11.704683 1.532566 +H 6.521464 12.181391 0.800829 +H 6.655622 10.428500 0.843840 +H 5.685156 12.231875 3.136262 +H 5.866059 10.490341 3.266142 +H 8.140779 12.464883 2.708928 +H 7.745602 11.765437 4.275339 +H 9.608442 10.532077 3.315969 +H 8.718294 10.211729 1.824560 +H 8.196384 9.462742 3.348094 +H -2.334443 3.398535 -3.219178 +H -4.216973 3.352769 -4.554395 +H -7.126744 0.605709 -5.091809 +H -7.289954 2.806899 -5.679295 +H -5.863431 3.565329 -6.046712 +H -6.223374 2.084585 -6.731530 +H -5.587500 0.755111 -2.317460 +H -1.786494 3.069773 2.216085 +H -2.660710 3.881161 0.925541 +H -3.980965 2.385554 3.247928 +H -3.621514 4.101771 3.275598 +H -5.552314 2.679895 1.391157 +H -5.972052 3.696118 2.747464 +H -4.617522 4.610000 0.153415 +H -6.298512 4.808187 0.600627 +H -3.936858 6.042256 2.112739 +H -5.624684 6.243632 2.549217 +H -4.231808 7.181863 -0.010362 +H -4.729853 8.192795 1.328108 +H -6.524385 6.735234 -0.668501 +H -6.260203 8.458676 -0.538632 +H -8.452287 7.787353 0.335344 +H -7.720738 6.714237 1.513374 +H -6.651164 8.659380 2.656543 +H -7.279618 9.746993 1.415310 +H -9.618486 9.122552 2.056793 +H -8.991924 8.030107 3.293758 +H -8.479451 11.052410 3.206302 +H -7.902377 9.952372 4.459372 +H -9.950940 11.137592 5.189917 +H -10.846769 10.499729 3.800729 +H -10.268226 9.398010 5.065055 +H 7.233411 -1.542592 2.632119 +H 8.649462 2.229849 2.643580 +H 9.441632 -1.021396 2.641452 +H 9.470324 0.139161 3.852933 +H 9.954669 0.506174 2.298621 diff --git a/structures_3d/YAMXRPBUGNVAGZ-UHFFFAOYSA-N.pdb b/structures_3d/YAMXRPBUGNVAGZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d3cd5b29c2047088d3d98b1052b57f0c7571a39f --- /dev/null +++ b/structures_3d/YAMXRPBUGNVAGZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,58 @@ +HETATM 1 C1 UNL 1 -2.216 1.911 2.116 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.026 0.560 1.584 1.00 0.00 N +HETATM 3 C2 UNL 1 -0.787 0.185 1.057 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.517 -1.140 0.682 1.00 0.00 C +HETATM 5 C4 UNL 1 0.718 -1.528 0.143 1.00 0.00 C +HETATM 6 C5 UNL 1 1.746 -0.599 -0.034 1.00 0.00 C +HETATM 7 C6 UNL 1 1.520 0.736 0.350 1.00 0.00 C +HETATM 8 C7 UNL 1 0.268 1.100 0.891 1.00 0.00 C +HETATM 9 C8 UNL 1 2.548 1.678 0.180 1.00 0.00 C +HETATM 10 C9 UNL 1 3.779 1.303 -0.363 1.00 0.00 C +HETATM 11 C10 UNL 1 4.008 -0.023 -0.747 1.00 0.00 C +HETATM 12 C11 UNL 1 2.990 -0.970 -0.578 1.00 0.00 C +HETATM 13 C12 UNL 1 5.339 -0.374 -1.325 1.00 0.00 C +HETATM 14 O1 UNL 1 6.219 0.480 -1.395 1.00 0.00 O +HETATM 15 C13 UNL 1 5.582 -1.781 -1.805 1.00 0.00 C +HETATM 16 C14 UNL 1 -3.255 -0.149 1.167 1.00 0.00 C +HETATM 17 C15 UNL 1 -3.567 0.083 -0.301 1.00 0.00 C +HETATM 18 S1 UNL 1 -5.117 -0.674 -0.746 1.00 0.00 S +HETATM 19 O2 UNL 1 -5.245 -1.970 -0.123 1.00 0.00 O +HETATM 20 O3 UNL 1 -5.367 -0.467 -2.155 1.00 0.00 O +HETATM 21 O4 UNL 1 -6.109 0.349 0.016 1.00 0.00 O +HETATM 22 H1 UNL 1 -2.214 2.656 1.313 1.00 0.00 H +HETATM 23 H2 UNL 1 -1.441 2.161 2.851 1.00 0.00 H +HETATM 24 H3 UNL 1 -3.172 1.992 2.644 1.00 0.00 H +HETATM 25 H4 UNL 1 -1.260 -1.922 0.818 1.00 0.00 H +HETATM 26 H5 UNL 1 0.861 -2.572 -0.128 1.00 0.00 H +HETATM 27 H6 UNL 1 0.130 2.140 1.169 1.00 0.00 H +HETATM 28 H7 UNL 1 2.398 2.715 0.472 1.00 0.00 H +HETATM 29 H8 UNL 1 4.558 2.054 -0.484 1.00 0.00 H +HETATM 30 H9 UNL 1 3.146 -2.007 -0.862 1.00 0.00 H +HETATM 31 H10 UNL 1 6.550 -1.826 -2.313 1.00 0.00 H +HETATM 32 H11 UNL 1 4.815 -2.080 -2.523 1.00 0.00 H +HETATM 33 H12 UNL 1 5.606 -2.467 -0.955 1.00 0.00 H +HETATM 34 H13 UNL 1 -4.094 0.199 1.781 1.00 0.00 H +HETATM 35 H14 UNL 1 -3.179 -1.217 1.395 1.00 0.00 H +HETATM 36 H15 UNL 1 -2.807 -0.360 -0.950 1.00 0.00 H +HETATM 37 H16 UNL 1 -3.638 1.152 -0.545 1.00 0.00 H +HETATM 38 H17 UNL 1 -6.771 0.670 -0.637 1.00 0.00 H +CONECT 1 2 22 23 24 +CONECT 2 3 16 +CONECT 3 4 4 8 +CONECT 4 5 25 +CONECT 5 6 6 26 +CONECT 6 7 12 +CONECT 7 8 8 9 +CONECT 8 27 +CONECT 9 10 10 28 +CONECT 10 11 29 +CONECT 11 12 12 13 +CONECT 12 30 +CONECT 13 14 14 15 +CONECT 15 31 32 33 +CONECT 16 17 34 35 +CONECT 17 18 36 37 +CONECT 18 19 19 20 20 +CONECT 18 21 +CONECT 21 38 +END diff --git a/structures_3d/YAMXRPBUGNVAGZ-UHFFFAOYSA-N.sdf b/structures_3d/YAMXRPBUGNVAGZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..627eb884050f0896234b69eb1426ccc7ec7728a2 --- /dev/null +++ b/structures_3d/YAMXRPBUGNVAGZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,82 @@ + + RDKit 3D + + 38 39 0 0 0 0 0 0 0 0999 V2000 + -2.2158 1.9109 2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0259 0.5603 1.5838 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7875 0.1855 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5170 -1.1404 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7176 -1.5284 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7465 -0.5993 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5200 0.7361 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2683 1.1000 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5476 1.6780 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7788 1.3035 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0075 -0.0227 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9904 -0.9702 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3389 -0.3742 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2194 0.4799 -1.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5815 -1.7814 -1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2549 -0.1488 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5672 0.0835 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1171 -0.6736 -0.7463 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2446 -1.9699 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3665 -0.4671 -2.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1086 0.3495 0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2144 2.6555 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4410 2.1605 2.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1718 1.9924 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2598 -1.9222 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8611 -2.5724 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1298 2.1401 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3984 2.7153 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5582 2.0542 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1459 -2.0066 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5498 -1.8262 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8155 -2.0799 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6057 -2.4667 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0940 0.1993 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1792 -1.2173 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8073 -0.3599 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6377 1.1523 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7706 0.6704 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 2 0 + 13 15 1 0 + 2 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 2 0 + 18 21 1 0 + 8 3 1 0 + 12 6 1 0 + 1 22 1 0 + 1 23 1 0 + 1 24 1 0 + 4 25 1 0 + 5 26 1 0 + 8 27 1 0 + 9 28 1 0 + 10 29 1 0 + 12 30 1 0 + 15 31 1 0 + 15 32 1 0 + 15 33 1 0 + 16 34 1 0 + 16 35 1 0 + 17 36 1 0 + 17 37 1 0 + 21 38 1 0 +M END diff --git a/structures_3d/YAMXRPBUGNVAGZ-UHFFFAOYSA-N.xyz b/structures_3d/YAMXRPBUGNVAGZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d4bc0530062bc7b6f30555591aee914270042d0b --- /dev/null +++ b/structures_3d/YAMXRPBUGNVAGZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,40 @@ +38 + +C -2.215773 1.910906 2.116148 +N -2.025899 0.560262 1.583846 +C -0.787465 0.185467 1.057126 +C -0.517008 -1.140358 0.681566 +C 0.717571 -1.528405 0.143074 +C 1.746458 -0.599277 -0.033530 +C 1.519999 0.736123 0.349836 +C 0.268338 1.100000 0.890661 +C 2.547605 1.677999 0.180390 +C 3.778791 1.303466 -0.362752 +C 4.007530 -0.022707 -0.746643 +C 2.990381 -0.970187 -0.577703 +C 5.338881 -0.374196 -1.325315 +O 6.219390 0.479851 -1.394839 +C 5.581516 -1.781411 -1.804867 +C -3.254948 -0.148775 1.166565 +C -3.567158 0.083460 -0.300952 +S -5.117113 -0.673594 -0.746278 +O -5.244648 -1.969896 -0.123240 +O -5.366546 -0.467057 -2.154957 +O -6.108578 0.349453 0.015931 +H -2.214376 2.655507 1.313258 +H -1.440989 2.160518 2.851163 +H -3.171818 1.992354 2.643583 +H -1.259820 -1.922223 0.817708 +H 0.861142 -2.572417 -0.128436 +H 0.129848 2.140145 1.168840 +H 2.398434 2.715316 0.471927 +H 4.558160 2.054226 -0.483582 +H 3.145900 -2.006617 -0.862368 +H 6.549753 -1.826244 -2.313098 +H 4.815499 -2.079874 -2.523136 +H 5.605665 -2.466729 -0.955112 +H -4.094002 0.199332 1.780901 +H -3.179172 -1.217264 1.395202 +H -2.807294 -0.359881 -0.949588 +H -3.637695 1.152281 -0.545021 +H -6.770557 0.670447 -0.636638 diff --git a/structures_3d/YCIMNLLNPGFGHC-UHFFFAOYSA-N.pdb b/structures_3d/YCIMNLLNPGFGHC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c3542a32f18a98897a4bdf9f4b8e56bcea3fa1ff --- /dev/null +++ b/structures_3d/YCIMNLLNPGFGHC-UHFFFAOYSA-N.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 UNL 1 -1.562 -0.833 -0.328 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.728 0.406 0.299 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.615 1.188 0.615 1.00 0.00 C +HETATM 4 C4 UNL 1 0.653 0.720 0.300 1.00 0.00 C +HETATM 5 C5 UNL 1 0.820 -0.529 -0.293 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.282 -1.304 -0.626 1.00 0.00 C +HETATM 7 O1 UNL 1 2.071 -1.023 -0.525 1.00 0.00 O +HETATM 8 O2 UNL 1 1.733 1.517 0.550 1.00 0.00 O +HETATM 9 H1 UNL 1 -2.432 -1.436 -0.577 1.00 0.00 H +HETATM 10 H2 UNL 1 -2.726 0.767 0.533 1.00 0.00 H +HETATM 11 H3 UNL 1 -0.739 2.159 1.085 1.00 0.00 H +HETATM 12 H4 UNL 1 -0.148 -2.274 -1.096 1.00 0.00 H +HETATM 13 H5 UNL 1 2.614 -0.738 0.233 1.00 0.00 H +HETATM 14 H6 UNL 1 2.342 1.381 -0.199 1.00 0.00 H +CONECT 1 2 2 6 9 +CONECT 2 3 10 +CONECT 3 4 4 11 +CONECT 4 5 8 +CONECT 5 6 6 7 +CONECT 6 12 +CONECT 7 13 +CONECT 8 14 +END diff --git a/structures_3d/YCIMNLLNPGFGHC-UHFFFAOYSA-N.sdf b/structures_3d/YCIMNLLNPGFGHC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..301064ab1f25bb31999d4292a5eaf284a7ac00d6 --- /dev/null +++ b/structures_3d/YCIMNLLNPGFGHC-UHFFFAOYSA-N.sdf @@ -0,0 +1,33 @@ + + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + -1.5622 -0.8334 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7278 0.4065 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6147 1.1882 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6532 0.7202 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8198 -0.5291 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2818 -1.3045 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0708 -1.0231 -0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7331 1.5166 0.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4322 -1.4358 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7264 0.7665 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7394 2.1586 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1477 -2.2737 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6136 -0.7383 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3418 1.3813 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 1 0 + 6 1 1 0 + 1 9 1 0 + 2 10 1 0 + 3 11 1 0 + 6 12 1 0 + 7 13 1 0 + 8 14 1 0 +M END diff --git a/structures_3d/YCIMNLLNPGFGHC-UHFFFAOYSA-N.xyz b/structures_3d/YCIMNLLNPGFGHC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e64c0f06786b4f6df30b1342358acd203fe1b784 --- /dev/null +++ b/structures_3d/YCIMNLLNPGFGHC-UHFFFAOYSA-N.xyz @@ -0,0 +1,16 @@ +14 + +C -1.562163 -0.833352 -0.327944 +C -1.727814 0.406482 0.298552 +C -0.614733 1.188153 0.614576 +C 0.653193 0.720177 0.299555 +C 0.819801 -0.529057 -0.292576 +C -0.281845 -1.304482 -0.625691 +O 2.070831 -1.023075 -0.525337 +O 1.733096 1.516629 0.550122 +H -2.432211 -1.435843 -0.576867 +H -2.726442 0.766513 0.533207 +H -0.739429 2.158625 1.085069 +H -0.147680 -2.273724 -1.096112 +H 2.613553 -0.738314 0.232906 +H 2.341844 1.381268 -0.199327 diff --git a/structures_3d/YDGMGEXADBMOMJ-LURJTMIESA-N.pdb b/structures_3d/YDGMGEXADBMOMJ-LURJTMIESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b0cdcf144e9182544b7e19d0cb83230280d7c97a --- /dev/null +++ b/structures_3d/YDGMGEXADBMOMJ-LURJTMIESA-N.pdb @@ -0,0 +1,46 @@ +HETATM 1 C1 UNL 1 -3.122 -0.226 1.592 1.00 0.00 C +HETATM 2 N1 UNL 1 -2.646 0.110 0.247 1.00 0.00 N +HETATM 3 C2 UNL 1 -2.508 1.555 0.038 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.725 -0.710 -0.377 1.00 0.00 C +HETATM 5 N2 UNL 1 -0.707 -0.233 -0.997 1.00 0.00 N +HETATM 6 C4 UNL 1 0.275 -1.091 -1.644 1.00 0.00 C +HETATM 7 C5 UNL 1 1.315 -1.582 -0.639 1.00 0.00 C +HETATM 8 C6 UNL 1 1.951 -0.511 0.262 1.00 0.00 C +HETATM 9 C7 UNL 1 2.862 0.492 -0.461 1.00 0.00 C +HETATM 10 C8 UNL 1 2.074 1.557 -1.231 1.00 0.00 C +HETATM 11 O1 UNL 1 2.024 1.684 -2.446 1.00 0.00 O +HETATM 12 O2 UNL 1 1.412 2.421 -0.426 1.00 0.00 O +HETATM 13 N3 UNL 1 3.732 1.181 0.528 1.00 0.00 N +HETATM 14 N4 UNL 1 -2.057 -2.024 -0.252 1.00 0.00 N +HETATM 15 H1 UNL 1 -3.572 -1.223 1.628 1.00 0.00 H +HETATM 16 H2 UNL 1 -2.295 -0.186 2.309 1.00 0.00 H +HETATM 17 H3 UNL 1 -3.896 0.476 1.921 1.00 0.00 H +HETATM 18 H4 UNL 1 -2.397 1.787 -1.027 1.00 0.00 H +HETATM 19 H5 UNL 1 -3.402 2.085 0.385 1.00 0.00 H +HETATM 20 H6 UNL 1 -1.640 1.945 0.580 1.00 0.00 H +HETATM 21 H7 UNL 1 -0.188 -1.940 -2.160 1.00 0.00 H +HETATM 22 H8 UNL 1 0.764 -0.523 -2.440 1.00 0.00 H +HETATM 23 H9 UNL 1 2.104 -2.119 -1.179 1.00 0.00 H +HETATM 24 H10 UNL 1 0.839 -2.321 0.017 1.00 0.00 H +HETATM 25 H11 UNL 1 1.173 0.012 0.831 1.00 0.00 H +HETATM 26 H12 UNL 1 2.549 -1.058 1.005 1.00 0.00 H +HETATM 27 H13 UNL 1 3.515 -0.028 -1.170 1.00 0.00 H +HETATM 28 H14 UNL 1 0.936 2.983 -1.070 1.00 0.00 H +HETATM 29 H15 UNL 1 4.128 0.496 1.168 1.00 0.00 H +HETATM 30 H16 UNL 1 3.129 1.785 1.091 1.00 0.00 H +HETATM 31 H17 UNL 1 -1.568 -2.640 -0.885 1.00 0.00 H +HETATM 32 H18 UNL 1 -3.058 -2.156 -0.332 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 3 4 +CONECT 3 18 19 20 +CONECT 4 5 5 14 +CONECT 5 6 +CONECT 6 7 21 22 +CONECT 7 8 23 24 +CONECT 8 9 25 26 +CONECT 9 10 13 27 +CONECT 10 11 11 12 +CONECT 12 28 +CONECT 13 29 30 +CONECT 14 31 32 +END diff --git a/structures_3d/YDGMGEXADBMOMJ-LURJTMIESA-N.sdf b/structures_3d/YDGMGEXADBMOMJ-LURJTMIESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..85a1cff4996dbbec66c31561848c8816c298673f --- /dev/null +++ b/structures_3d/YDGMGEXADBMOMJ-LURJTMIESA-N.sdf @@ -0,0 +1,68 @@ + + RDKit 3D + + 32 31 0 0 0 0 0 0 0 0999 V2000 + -3.1221 -0.2257 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6464 0.1103 0.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5081 1.5549 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7253 -0.7105 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7068 -0.2333 -0.9974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2746 -1.0907 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3146 -1.5816 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9513 -0.5113 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8620 0.4919 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0741 1.5572 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0242 1.6844 -2.4457 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4123 2.4212 -0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7323 1.1807 0.5276 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0568 -2.0241 -0.2523 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5717 -1.2230 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2953 -0.1862 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8963 0.4762 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3968 1.7872 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4015 2.0851 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6403 1.9450 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1880 -1.9397 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7635 -0.5227 -2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1038 -2.1186 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8391 -2.3214 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1728 0.0120 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5485 -1.0578 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5154 -0.0275 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9359 2.9835 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1279 0.4957 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1290 1.7852 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5682 -2.6405 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0576 -2.1560 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 3 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 9 13 1 0 + 4 14 1 0 + 1 15 1 0 + 1 16 1 0 + 1 17 1 0 + 3 18 1 0 + 3 19 1 0 + 3 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 9 27 1 0 + 12 28 1 0 + 13 29 1 0 + 13 30 1 0 + 14 31 1 0 + 14 32 1 0 +M END diff --git a/structures_3d/YDGMGEXADBMOMJ-LURJTMIESA-N.xyz b/structures_3d/YDGMGEXADBMOMJ-LURJTMIESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dcdeec0cd8e15d7253f5f9564a8942d3b7d909aa --- /dev/null +++ b/structures_3d/YDGMGEXADBMOMJ-LURJTMIESA-N.xyz @@ -0,0 +1,34 @@ +32 + +C -3.122111 -0.225706 1.592001 +N -2.646431 0.110334 0.247054 +C -2.508105 1.554874 0.037584 +C -1.725338 -0.710469 -0.376768 +N -0.706771 -0.233328 -0.997363 +C 0.274632 -1.090714 -1.644191 +C 1.314555 -1.581573 -0.639318 +C 1.951304 -0.511327 0.262119 +C 2.861964 0.491881 -0.460599 +C 2.074096 1.557171 -1.231499 +O 2.024164 1.684441 -2.445674 +O 1.412320 2.421165 -0.426094 +N 3.732305 1.180703 0.527601 +N -2.056803 -2.024083 -0.252348 +H -3.571709 -1.223024 1.627853 +H -2.295290 -0.186204 2.309311 +H -3.896261 0.476216 1.921197 +H -2.396795 1.787242 -1.027363 +H -3.401549 2.085100 0.384812 +H -1.640266 1.945045 0.580408 +H -0.187992 -1.939745 -2.159782 +H 0.763540 -0.522676 -2.440353 +H 2.103795 -2.118562 -1.179472 +H 0.839057 -2.321420 0.017246 +H 1.172774 0.011980 0.830898 +H 2.548517 -1.057771 1.005254 +H 3.515436 -0.027513 -1.169841 +H 0.935888 2.983491 -1.070355 +H 4.127920 0.495689 1.167749 +H 3.128991 1.785228 1.091444 +H -1.568210 -2.640460 -0.884642 +H -3.057628 -2.155987 -0.332027 diff --git a/structures_3d/YFNBDSGSCMLGRM-UHFFFAOYSA-K.pdb b/structures_3d/YFNBDSGSCMLGRM-UHFFFAOYSA-K.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f3904a1abefb310bb595672c35fa2e1452461dfe --- /dev/null +++ b/structures_3d/YFNBDSGSCMLGRM-UHFFFAOYSA-K.pdb @@ -0,0 +1,120 @@ +HETATM 1 O1 UNL 1 0.381 0.832 -2.286 1.00 0.00 O +HETATM 2 C1 UNL 1 1.508 0.561 -1.567 1.00 0.00 C +HETATM 3 C2 UNL 1 2.047 -0.729 -1.546 1.00 0.00 C +HETATM 4 C3 UNL 1 3.191 -0.966 -0.761 1.00 0.00 C +HETATM 5 C4 UNL 1 3.785 0.039 0.016 1.00 0.00 C +HETATM 6 C5 UNL 1 4.951 -0.258 0.870 1.00 0.00 C +HETATM 7 C6 UNL 1 6.077 0.584 0.889 1.00 0.00 C +HETATM 8 C7 UNL 1 7.184 0.293 1.692 1.00 0.00 C +HETATM 9 C8 UNL 1 7.188 -0.849 2.490 1.00 0.00 C +HETATM 10 C9 UNL 1 6.084 -1.699 2.487 1.00 0.00 C +HETATM 11 C10 UNL 1 4.977 -1.405 1.686 1.00 0.00 C +HETATM 12 C11 UNL 1 3.211 1.319 -0.030 1.00 0.00 C +HETATM 13 C12 UNL 1 2.074 1.600 -0.814 1.00 0.00 C +HETATM 14 C13 UNL 1 1.521 3.010 -0.819 1.00 0.00 C +HETATM 15 C14 UNL 1 0.077 3.307 -0.447 1.00 0.00 C +HETATM 16 C15 UNL 1 -0.793 2.553 0.365 1.00 0.00 C +HETATM 17 O2 UNL 1 -0.389 1.414 1.013 1.00 0.00 O +HETATM 18 C16 UNL 1 -2.126 2.962 0.617 1.00 0.00 C +HETATM 19 C17 UNL 1 -3.090 2.129 1.445 1.00 0.00 C +HETATM 20 C18 UNL 1 -3.612 0.868 0.779 1.00 0.00 C +HETATM 21 C19 UNL 1 -3.027 -0.397 0.986 1.00 0.00 C +HETATM 22 O3 UNL 1 -1.949 -0.538 1.815 1.00 0.00 O +HETATM 23 C20 UNL 1 -3.517 -1.561 0.370 1.00 0.00 C +HETATM 24 C21 UNL 1 -2.855 -2.909 0.542 1.00 0.00 C +HETATM 25 C22 UNL 1 -1.428 -3.130 0.055 1.00 0.00 C +HETATM 26 C23 UNL 1 -0.748 -4.207 0.679 1.00 0.00 C +HETATM 27 C24 UNL 1 0.557 -4.549 0.320 1.00 0.00 C +HETATM 28 S1 UNL 1 1.446 -5.888 1.158 1.00 0.00 S +HETATM 29 O4 UNL 1 2.703 -5.245 1.541 1.00 0.00 O +HETATM 30 O5 UNL 1 1.558 -6.894 0.104 1.00 0.00 O1- +HETATM 31 O6 UNL 1 0.575 -6.252 2.272 1.00 0.00 O +HETATM 32 C25 UNL 1 1.227 -3.828 -0.660 1.00 0.00 C +HETATM 33 C26 UNL 1 0.592 -2.752 -1.298 1.00 0.00 C +HETATM 34 C27 UNL 1 1.401 -1.902 -2.257 1.00 0.00 C +HETATM 35 C28 UNL 1 -0.740 -2.428 -0.956 1.00 0.00 C +HETATM 36 O7 UNL 1 -1.282 -1.390 -1.671 1.00 0.00 O +HETATM 37 C29 UNL 1 -4.668 -1.460 -0.424 1.00 0.00 C +HETATM 38 C30 UNL 1 -5.279 -0.219 -0.622 1.00 0.00 C +HETATM 39 S2 UNL 1 -6.827 -0.163 -1.570 1.00 0.00 S +HETATM 40 O8 UNL 1 -7.491 -1.409 -1.185 1.00 0.00 O +HETATM 41 O9 UNL 1 -6.342 -0.120 -2.946 1.00 0.00 O1- +HETATM 42 O10 UNL 1 -7.485 1.048 -1.087 1.00 0.00 O +HETATM 43 C31 UNL 1 -4.752 0.942 -0.044 1.00 0.00 C +HETATM 44 C32 UNL 1 -2.558 4.207 0.125 1.00 0.00 C +HETATM 45 C33 UNL 1 -1.681 5.008 -0.605 1.00 0.00 C +HETATM 46 S3 UNL 1 -2.125 6.710 -1.058 1.00 0.00 S +HETATM 47 O11 UNL 1 -0.898 7.451 -0.762 1.00 0.00 O +HETATM 48 O12 UNL 1 -2.448 6.591 -2.476 1.00 0.00 O1- +HETATM 49 O13 UNL 1 -3.246 7.023 -0.176 1.00 0.00 O +HETATM 50 C34 UNL 1 -0.394 4.556 -0.905 1.00 0.00 C +HETATM 51 H1 UNL 1 -0.243 0.083 -2.167 1.00 0.00 H +HETATM 52 H2 UNL 1 3.611 -1.972 -0.736 1.00 0.00 H +HETATM 53 H3 UNL 1 6.103 1.471 0.260 1.00 0.00 H +HETATM 54 H4 UNL 1 8.044 0.957 1.687 1.00 0.00 H +HETATM 55 H5 UNL 1 8.046 -1.081 3.113 1.00 0.00 H +HETATM 56 H6 UNL 1 6.071 -2.595 3.103 1.00 0.00 H +HETATM 57 H7 UNL 1 4.124 -2.086 1.710 1.00 0.00 H +HETATM 58 H8 UNL 1 3.640 2.112 0.580 1.00 0.00 H +HETATM 59 H9 UNL 1 1.704 3.390 -1.833 1.00 0.00 H +HETATM 60 H10 UNL 1 2.136 3.633 -0.156 1.00 0.00 H +HETATM 61 H11 UNL 1 0.426 1.091 0.597 1.00 0.00 H +HETATM 62 H12 UNL 1 -2.621 1.890 2.409 1.00 0.00 H +HETATM 63 H13 UNL 1 -3.955 2.744 1.731 1.00 0.00 H +HETATM 64 H14 UNL 1 -1.379 0.243 1.659 1.00 0.00 H +HETATM 65 H15 UNL 1 -2.900 -3.131 1.617 1.00 0.00 H +HETATM 66 H16 UNL 1 -3.470 -3.678 0.058 1.00 0.00 H +HETATM 67 H17 UNL 1 -1.238 -4.783 1.462 1.00 0.00 H +HETATM 68 H18 UNL 1 2.253 -4.099 -0.898 1.00 0.00 H +HETATM 69 H19 UNL 1 0.787 -1.575 -3.104 1.00 0.00 H +HETATM 70 H20 UNL 1 2.186 -2.513 -2.724 1.00 0.00 H +HETATM 71 H21 UNL 1 -2.225 -1.303 -1.453 1.00 0.00 H +HETATM 72 H22 UNL 1 -5.108 -2.339 -0.892 1.00 0.00 H +HETATM 73 H23 UNL 1 -5.250 1.894 -0.220 1.00 0.00 H +HETATM 74 H24 UNL 1 -3.561 4.576 0.332 1.00 0.00 H +HETATM 75 H25 UNL 1 0.252 5.216 -1.482 1.00 0.00 H +CONECT 1 2 51 +CONECT 2 3 13 13 +CONECT 3 4 4 34 +CONECT 4 5 52 +CONECT 5 6 12 12 +CONECT 6 7 7 11 +CONECT 7 8 53 +CONECT 8 9 9 54 +CONECT 9 10 55 +CONECT 10 11 11 56 +CONECT 11 57 +CONECT 12 13 58 +CONECT 13 14 +CONECT 14 15 59 60 +CONECT 15 16 50 50 +CONECT 16 17 18 18 +CONECT 17 61 +CONECT 18 19 44 +CONECT 19 20 62 63 +CONECT 20 21 43 43 +CONECT 21 22 23 23 +CONECT 22 64 +CONECT 23 24 37 +CONECT 24 25 65 66 +CONECT 25 26 35 35 +CONECT 26 27 27 67 +CONECT 27 28 32 +CONECT 28 29 29 30 31 +CONECT 28 31 +CONECT 32 33 33 68 +CONECT 33 34 35 +CONECT 34 69 70 +CONECT 35 36 +CONECT 36 71 +CONECT 37 38 38 72 +CONECT 38 39 43 +CONECT 39 40 40 41 42 +CONECT 39 42 +CONECT 43 73 +CONECT 44 45 45 74 +CONECT 45 46 50 +CONECT 46 47 47 48 49 +CONECT 46 49 +CONECT 50 75 +END diff --git a/structures_3d/YFNBDSGSCMLGRM-UHFFFAOYSA-K.sdf b/structures_3d/YFNBDSGSCMLGRM-UHFFFAOYSA-K.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2958d882e74e97c7280b131399f70499b4477b34 --- /dev/null +++ b/structures_3d/YFNBDSGSCMLGRM-UHFFFAOYSA-K.sdf @@ -0,0 +1,161 @@ + + RDKit 3D + + 75 80 0 0 0 0 0 0 0 0999 V2000 + 0.3810 0.8320 -2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5080 0.5614 -1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0470 -0.7294 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1913 -0.9658 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7848 0.0385 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9513 -0.2584 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0769 0.5836 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1844 0.2927 1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1876 -0.8495 2.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0840 -1.6987 2.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9773 -1.4047 1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2106 1.3187 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0740 1.6001 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5212 3.0099 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0771 3.3065 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7927 2.5526 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3888 1.4141 1.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1260 2.9621 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0899 2.1288 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6124 0.8680 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0266 -0.3972 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9486 -0.5377 1.8152 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5166 -1.5614 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8548 -2.9091 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4277 -3.1302 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7484 -4.2066 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5566 -4.5488 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4465 -5.8884 1.1583 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7026 -5.2453 1.5406 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5584 -6.8942 0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5749 -6.2521 2.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2272 -3.8279 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5923 -2.7520 -1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4015 -1.9022 -2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7399 -2.4279 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2821 -1.3899 -1.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6677 -1.4604 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2790 -0.2191 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8274 -0.1628 -1.5704 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4909 -1.4091 -1.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3420 -0.1197 -2.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4846 1.0477 -1.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7517 0.9422 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5581 4.2073 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6814 5.0075 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1252 6.7099 -1.0584 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8983 7.4508 -0.7622 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4482 6.5911 -2.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2463 7.0234 -0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3942 4.5563 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2431 0.0826 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6109 -1.9718 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1026 1.4708 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0442 0.9566 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0463 -1.0806 3.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0709 -2.5955 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1237 -2.0856 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6401 2.1119 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7038 3.3897 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1364 3.6334 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4261 1.0915 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6207 1.8899 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9550 2.7441 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3792 0.2430 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8999 -3.1313 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4699 -3.6785 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2384 -4.7827 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2527 -4.0995 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7871 -1.5748 -3.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1865 -2.5131 -2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2252 -1.3030 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1083 -2.3389 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2504 1.8936 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5607 4.5755 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 5.2159 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 5 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 21 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 28 30 1 0 + 28 31 2 0 + 27 32 1 0 + 32 33 2 0 + 33 34 1 0 + 33 35 1 0 + 35 36 1 0 + 23 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 39 41 1 0 + 39 42 2 0 + 38 43 1 0 + 18 44 1 0 + 44 45 2 0 + 45 46 1 0 + 46 47 2 0 + 46 48 1 0 + 46 49 2 0 + 45 50 1 0 + 13 2 2 0 + 34 3 1 0 + 11 6 1 0 + 50 15 2 0 + 43 20 2 0 + 35 25 2 0 + 1 51 1 0 + 4 52 1 0 + 7 53 1 0 + 8 54 1 0 + 9 55 1 0 + 10 56 1 0 + 11 57 1 0 + 12 58 1 0 + 14 59 1 0 + 14 60 1 0 + 17 61 1 0 + 19 62 1 0 + 19 63 1 0 + 22 64 1 0 + 24 65 1 0 + 24 66 1 0 + 26 67 1 0 + 32 68 1 0 + 34 69 1 0 + 34 70 1 0 + 36 71 1 0 + 37 72 1 0 + 43 73 1 0 + 44 74 1 0 + 50 75 1 0 +M CHG 3 30 -1 41 -1 48 -1 +M END diff --git a/structures_3d/YFNBDSGSCMLGRM-UHFFFAOYSA-K.xyz b/structures_3d/YFNBDSGSCMLGRM-UHFFFAOYSA-K.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bb01e491e620ad5bb8219c85a5664470dcdcd69b --- /dev/null +++ b/structures_3d/YFNBDSGSCMLGRM-UHFFFAOYSA-K.xyz @@ -0,0 +1,77 @@ +75 + +O 0.381004 0.831998 -2.286446 +C 1.507995 0.561374 -1.566714 +C 2.047012 -0.729437 -1.545568 +C 3.191291 -0.965769 -0.761159 +C 3.784804 0.038505 0.016279 +C 4.951286 -0.258432 0.869784 +C 6.076856 0.583589 0.889225 +C 7.184449 0.292714 1.692232 +C 7.187551 -0.849453 2.490221 +C 6.083998 -1.698703 2.486754 +C 4.977281 -1.404737 1.685916 +C 3.210624 1.318696 -0.029842 +C 2.074041 1.600117 -0.814289 +C 1.521154 3.009894 -0.818671 +C 0.077062 3.306547 -0.447467 +C -0.792652 2.552631 0.365317 +O -0.388823 1.414055 1.012918 +C -2.125997 2.962082 0.617021 +C -3.089945 2.128780 1.445400 +C -3.612352 0.867997 0.779208 +C -3.026623 -0.397201 0.985675 +O -1.948572 -0.537677 1.815218 +C -3.516555 -1.561375 0.369811 +C -2.854776 -2.909127 0.542483 +C -1.427739 -3.130196 0.054616 +C -0.748411 -4.206562 0.678951 +C 0.556567 -4.548845 0.320376 +S 1.446467 -5.888429 1.158311 +O 2.702627 -5.245299 1.540626 +O 1.558388 -6.894151 0.104339 +O 0.574921 -6.252081 2.272481 +C 1.227208 -3.827937 -0.660464 +C 0.592258 -2.752039 -1.297791 +C 1.401453 -1.902212 -2.256895 +C -0.739934 -2.427874 -0.955833 +O -1.282104 -1.389913 -1.670788 +C -4.667661 -1.460405 -0.424195 +C -5.279007 -0.219055 -0.621895 +S -6.827422 -0.162833 -1.570353 +O -7.490865 -1.409111 -1.185286 +O -6.341982 -0.119709 -2.945854 +O -7.484556 1.047655 -1.086983 +C -4.751717 0.942190 -0.043731 +C -2.558148 4.207298 0.125263 +C -1.681399 5.007516 -0.604536 +S -2.125228 6.709942 -1.058427 +O -0.898272 7.450825 -0.762235 +O -2.448220 6.591087 -2.475909 +O -3.246286 7.023446 -0.175964 +C -0.394204 4.556281 -0.904907 +H -0.243055 0.082554 -2.166943 +H 3.610922 -1.971758 -0.736191 +H 6.102634 1.470766 0.259532 +H 8.044232 0.956637 1.686862 +H 8.046291 -1.080567 3.113320 +H 6.070946 -2.595463 3.102516 +H 4.123739 -2.085624 1.710137 +H 3.640123 2.111928 0.580005 +H 1.703763 3.389680 -1.833431 +H 2.136444 3.633403 -0.155919 +H 0.426072 1.091469 0.597261 +H -2.620679 1.889938 2.408517 +H -3.955003 2.744105 1.730736 +H -1.379229 0.243001 1.659117 +H -2.899925 -3.131341 1.617357 +H -3.469856 -3.678457 0.057617 +H -1.238447 -4.782719 1.462402 +H 2.252733 -4.099474 -0.897504 +H 0.787052 -1.574752 -3.103553 +H 2.186460 -2.513129 -2.723559 +H -2.225202 -1.302991 -1.453002 +H -5.108257 -2.338854 -0.891889 +H -5.250435 1.893583 -0.219607 +H -3.560667 4.575506 0.332273 +H 0.252495 5.215900 -1.482278 diff --git a/structures_3d/YFSUTJLHUFNCNZ-UHFFFAOYSA-M.pdb b/structures_3d/YFSUTJLHUFNCNZ-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..efe72768676f0d534c1857eef6df7c0e8ee91fc4 --- /dev/null +++ b/structures_3d/YFSUTJLHUFNCNZ-UHFFFAOYSA-M.pdb @@ -0,0 +1,41 @@ +HETATM 1 F1 UNL 1 -2.248 1.932 0.569 1.00 0.00 F +HETATM 2 C1 UNL 1 -2.890 0.748 0.271 1.00 0.00 C +HETATM 3 C2 UNL 1 -1.892 -0.181 -0.387 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.705 -0.601 0.460 1.00 0.00 C +HETATM 5 C4 UNL 1 0.299 -1.484 -0.280 1.00 0.00 C +HETATM 6 C5 UNL 1 1.025 -0.908 -1.479 1.00 0.00 C +HETATM 7 C6 UNL 1 1.815 0.393 -1.341 1.00 0.00 C +HETATM 8 C7 UNL 1 3.083 0.389 -0.497 1.00 0.00 C +HETATM 9 C8 UNL 1 2.893 0.750 0.964 1.00 0.00 C +HETATM 10 F2 UNL 1 4.091 0.799 1.605 1.00 0.00 F +HETATM 11 F3 UNL 1 2.137 -0.132 1.638 1.00 0.00 F +HETATM 12 F4 UNL 1 2.327 1.969 1.112 1.00 0.00 F +HETATM 13 F5 UNL 1 3.746 -0.793 -0.632 1.00 0.00 F +HETATM 14 F6 UNL 1 3.941 1.334 -1.022 1.00 0.00 F +HETATM 15 F7 UNL 1 2.230 0.684 -2.634 1.00 0.00 F +HETATM 16 F8 UNL 1 1.008 1.432 -1.014 1.00 0.00 F +HETATM 17 F9 UNL 1 0.131 -0.769 -2.507 1.00 0.00 F +HETATM 18 F10 UNL 1 1.894 -1.871 -1.941 1.00 0.00 F +HETATM 19 F11 UNL 1 -0.311 -2.648 -0.665 1.00 0.00 F +HETATM 20 F12 UNL 1 1.273 -1.894 0.594 1.00 0.00 F +HETATM 21 F13 UNL 1 -0.041 0.504 0.904 1.00 0.00 F +HETATM 22 F14 UNL 1 -1.068 -1.291 1.567 1.00 0.00 F +HETATM 23 F15 UNL 1 -2.477 -1.259 -0.972 1.00 0.00 F +HETATM 24 F16 UNL 1 -1.371 0.525 -1.457 1.00 0.00 F +HETATM 25 S1 UNL 1 -3.650 -0.005 1.730 1.00 0.00 S +HETATM 26 O1 UNL 1 -3.768 -1.426 1.402 1.00 0.00 O +HETATM 27 O2 UNL 1 -2.709 0.283 2.814 1.00 0.00 O +HETATM 28 O3 UNL 1 -4.939 0.674 1.881 1.00 0.00 O1- +HETATM 29 F17 UNL 1 -3.823 1.104 -0.683 1.00 0.00 F +CONECT 1 2 +CONECT 2 3 25 29 +CONECT 3 4 23 24 +CONECT 4 5 21 22 +CONECT 5 6 19 20 +CONECT 6 7 17 18 +CONECT 7 8 15 16 +CONECT 8 9 13 14 +CONECT 9 10 11 12 +CONECT 25 26 26 27 27 +CONECT 25 28 +END diff --git a/structures_3d/YFSUTJLHUFNCNZ-UHFFFAOYSA-M.sdf b/structures_3d/YFSUTJLHUFNCNZ-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d7cf96c973cdbcf9dfbad27316c9edd1e0ead6e6 --- /dev/null +++ b/structures_3d/YFSUTJLHUFNCNZ-UHFFFAOYSA-M.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 29 28 0 0 0 0 0 0 0 0999 V2000 + -2.2480 1.9322 0.5688 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8896 0.7482 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8919 -0.1808 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7046 -0.6013 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2988 -1.4841 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0250 -0.9082 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8152 0.3929 -1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0825 0.3886 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8931 0.7501 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0907 0.7988 1.6049 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1373 -0.1320 1.6380 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3274 1.9690 1.1120 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7456 -0.7933 -0.6316 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9407 1.3342 -1.0222 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2301 0.6844 -2.6337 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0080 1.4318 -1.0144 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1315 -0.7686 -2.5068 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8938 -1.8712 -1.9412 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3108 -2.6476 -0.6648 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2734 -1.8937 0.5940 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0415 0.5040 0.9037 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0684 -1.2912 1.5670 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4769 -1.2593 -0.9722 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3709 0.5254 -1.4573 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6503 -0.0049 1.7299 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7681 -1.4258 1.4025 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7093 0.2834 2.8138 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9393 0.6737 1.8812 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8233 1.1037 -0.6831 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 9 12 1 0 + 8 13 1 0 + 8 14 1 0 + 7 15 1 0 + 7 16 1 0 + 6 17 1 0 + 6 18 1 0 + 5 19 1 0 + 5 20 1 0 + 4 21 1 0 + 4 22 1 0 + 3 23 1 0 + 3 24 1 0 + 2 25 1 0 + 25 26 2 0 + 25 27 2 0 + 25 28 1 0 + 2 29 1 0 +M CHG 1 28 -1 +M END diff --git a/structures_3d/YFSUTJLHUFNCNZ-UHFFFAOYSA-M.xyz b/structures_3d/YFSUTJLHUFNCNZ-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..977f6fcfed66dca38eb2d2ff9f5e3c60df810e88 --- /dev/null +++ b/structures_3d/YFSUTJLHUFNCNZ-UHFFFAOYSA-M.xyz @@ -0,0 +1,31 @@ +29 + +F -2.248034 1.932242 0.568839 +C -2.889569 0.748191 0.270578 +C -1.891949 -0.180780 -0.386758 +C -0.704570 -0.601269 0.460369 +C 0.298757 -1.484082 -0.279846 +C 1.024950 -0.908185 -1.478834 +C 1.815234 0.392885 -1.341238 +C 3.082524 0.388572 -0.497109 +C 2.893112 0.750052 0.964266 +F 4.090683 0.798766 1.604854 +F 2.137277 -0.132031 1.637970 +F 2.327439 1.969010 1.112045 +F 3.745556 -0.793346 -0.631572 +F 3.940688 1.334221 -1.022226 +F 2.230137 0.684375 -2.633657 +F 1.008017 1.431811 -1.014426 +F 0.131453 -0.768635 -2.506834 +F 1.893761 -1.871182 -1.941245 +F -0.310821 -2.647582 -0.664770 +F 1.273401 -1.893692 0.594030 +F -0.041486 0.504013 0.903727 +F -1.068397 -1.291233 1.567021 +F -2.476948 -1.259303 -0.972230 +F -1.370862 0.525392 -1.457273 +S -3.650279 -0.004907 1.729928 +O -3.768137 -1.425811 1.402483 +O -2.709323 0.283413 2.813815 +O -4.939294 0.673654 1.881176 +F -3.823323 1.103740 -0.683084 diff --git a/structures_3d/YHRUJUMMNHPNHJ-UHFFFAOYSA-N.pdb b/structures_3d/YHRUJUMMNHPNHJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a40327ec745789413dd27f3162545b4f1fbd312e --- /dev/null +++ b/structures_3d/YHRUJUMMNHPNHJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,91 @@ +HETATM 1 C1 UNL 1 -9.008 -3.036 0.932 1.00 0.00 C +HETATM 2 C2 UNL 1 -8.064 -1.873 0.905 1.00 0.00 C +HETATM 3 C3 UNL 1 -8.520 -0.587 0.624 1.00 0.00 C +HETATM 4 C4 UNL 1 -7.608 0.454 0.645 1.00 0.00 C +HETATM 5 N1 UNL 1 -6.296 0.305 0.931 1.00 0.00 N +HETATM 6 C5 UNL 1 -5.846 -0.948 1.222 1.00 0.00 C +HETATM 7 C6 UNL 1 -6.712 -2.046 1.219 1.00 0.00 C +HETATM 8 C7 UNL 1 -4.402 -1.083 1.541 1.00 0.00 C +HETATM 9 N2 UNL 1 -3.952 -2.336 1.833 1.00 0.00 N +HETATM 10 C8 UNL 1 -2.641 -2.484 2.125 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.730 -1.443 2.147 1.00 0.00 C +HETATM 12 C10 UNL 1 -2.181 -0.159 1.850 1.00 0.00 C +HETATM 13 C11 UNL 1 -3.537 0.015 1.545 1.00 0.00 C +HETATM 14 C12 UNL 1 -1.237 1.015 1.850 1.00 0.00 C +HETATM 15 C13 UNL 1 -0.915 1.554 0.450 1.00 0.00 C +HETATM 16 C14 UNL 1 -0.081 0.576 -0.386 1.00 0.00 C +HETATM 17 C15 UNL 1 0.243 1.098 -1.792 1.00 0.00 C +HETATM 18 C16 UNL 1 1.109 2.363 -1.843 1.00 0.00 C +HETATM 19 C17 UNL 1 2.472 2.202 -1.217 1.00 0.00 C +HETATM 20 C18 UNL 1 2.814 2.894 -0.057 1.00 0.00 C +HETATM 21 C19 UNL 1 4.076 2.704 0.477 1.00 0.00 C +HETATM 22 N3 UNL 1 5.008 1.885 -0.057 1.00 0.00 N +HETATM 23 C20 UNL 1 4.685 1.208 -1.195 1.00 0.00 C +HETATM 24 C21 UNL 1 3.428 1.353 -1.789 1.00 0.00 C +HETATM 25 C22 UNL 1 5.727 0.316 -1.762 1.00 0.00 C +HETATM 26 N4 UNL 1 5.399 -0.370 -2.893 1.00 0.00 N +HETATM 27 C23 UNL 1 6.334 -1.182 -3.433 1.00 0.00 C +HETATM 28 C24 UNL 1 7.601 -1.363 -2.906 1.00 0.00 C +HETATM 29 C25 UNL 1 7.938 -0.677 -1.742 1.00 0.00 C +HETATM 30 C26 UNL 1 6.989 0.181 -1.176 1.00 0.00 C +HETATM 31 C27 UNL 1 9.305 -0.804 -1.142 1.00 0.00 C +HETATM 32 H1 UNL 1 -9.408 -3.170 1.942 1.00 0.00 H +HETATM 33 H2 UNL 1 -8.501 -3.957 0.626 1.00 0.00 H +HETATM 34 H3 UNL 1 -9.842 -2.879 0.240 1.00 0.00 H +HETATM 35 H4 UNL 1 -9.561 -0.394 0.392 1.00 0.00 H +HETATM 36 H5 UNL 1 -7.920 1.471 0.426 1.00 0.00 H +HETATM 37 H6 UNL 1 -6.330 -3.035 1.461 1.00 0.00 H +HETATM 38 H7 UNL 1 -2.331 -3.500 2.349 1.00 0.00 H +HETATM 39 H8 UNL 1 -0.690 -1.637 2.387 1.00 0.00 H +HETATM 40 H9 UNL 1 -3.921 1.004 1.310 1.00 0.00 H +HETATM 41 H10 UNL 1 -0.306 0.752 2.367 1.00 0.00 H +HETATM 42 H11 UNL 1 -1.690 1.818 2.446 1.00 0.00 H +HETATM 43 H12 UNL 1 -0.361 2.490 0.577 1.00 0.00 H +HETATM 44 H13 UNL 1 -1.839 1.802 -0.086 1.00 0.00 H +HETATM 45 H14 UNL 1 0.844 0.326 0.146 1.00 0.00 H +HETATM 46 H15 UNL 1 -0.634 -0.363 -0.505 1.00 0.00 H +HETATM 47 H16 UNL 1 0.739 0.293 -2.349 1.00 0.00 H +HETATM 48 H17 UNL 1 -0.697 1.300 -2.320 1.00 0.00 H +HETATM 49 H18 UNL 1 1.251 2.653 -2.892 1.00 0.00 H +HETATM 50 H19 UNL 1 0.576 3.202 -1.381 1.00 0.00 H +HETATM 51 H20 UNL 1 2.116 3.568 0.428 1.00 0.00 H +HETATM 52 H21 UNL 1 4.383 3.224 1.380 1.00 0.00 H +HETATM 53 H22 UNL 1 3.195 0.804 -2.698 1.00 0.00 H +HETATM 54 H23 UNL 1 6.027 -1.701 -4.337 1.00 0.00 H +HETATM 55 H24 UNL 1 8.304 -2.026 -3.397 1.00 0.00 H +HETATM 56 H25 UNL 1 7.230 0.744 -0.278 1.00 0.00 H +HETATM 57 H26 UNL 1 9.737 -1.788 -1.357 1.00 0.00 H +HETATM 58 H27 UNL 1 9.264 -0.699 -0.053 1.00 0.00 H +HETATM 59 H28 UNL 1 9.966 -0.033 -1.549 1.00 0.00 H +CONECT 1 2 32 33 34 +CONECT 2 3 3 7 +CONECT 3 4 35 +CONECT 4 5 5 36 +CONECT 5 6 +CONECT 6 7 7 8 +CONECT 7 37 +CONECT 8 9 13 13 +CONECT 9 10 10 +CONECT 10 11 38 +CONECT 11 12 12 39 +CONECT 12 13 14 +CONECT 13 40 +CONECT 14 15 41 42 +CONECT 15 16 43 44 +CONECT 16 17 45 46 +CONECT 17 18 47 48 +CONECT 18 19 49 50 +CONECT 19 20 20 24 +CONECT 20 21 51 +CONECT 21 22 22 52 +CONECT 22 23 +CONECT 23 24 24 25 +CONECT 24 53 +CONECT 25 26 30 30 +CONECT 26 27 27 +CONECT 27 28 54 +CONECT 28 29 29 55 +CONECT 29 30 31 +CONECT 30 56 +CONECT 31 57 58 59 +END diff --git a/structures_3d/YHRUJUMMNHPNHJ-UHFFFAOYSA-N.sdf b/structures_3d/YHRUJUMMNHPNHJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c4cacdfde2c2c8866977161fb68952234e8e039b --- /dev/null +++ b/structures_3d/YHRUJUMMNHPNHJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,126 @@ + + RDKit 3D + + 59 62 0 0 0 0 0 0 0 0999 V2000 + -9.0084 -3.0356 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0643 -1.8726 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5197 -0.5873 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6080 0.4536 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2963 0.3047 0.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8460 -0.9484 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7119 -2.0463 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4024 -1.0835 1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9519 -2.3360 1.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6414 -2.4838 2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7300 -1.4428 2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1813 -0.1587 1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5370 0.0146 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2366 1.0153 1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9145 1.5536 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0813 0.5763 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2433 1.0979 -1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1094 2.3627 -1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4715 2.2017 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8138 2.8936 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0762 2.7039 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0082 1.8852 -0.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6848 1.2080 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4276 1.3531 -1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7273 0.3164 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3992 -0.3698 -2.8932 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3339 -1.1818 -3.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6006 -1.3629 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9381 -0.6772 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9892 0.1809 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3050 -0.8044 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4083 -3.1700 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5014 -3.9567 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8424 -2.8787 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5615 -0.3937 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9197 1.4711 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3305 -3.0350 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3305 -3.5004 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6899 -1.6368 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9208 1.0041 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3055 0.7517 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6904 1.8177 2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3608 2.4902 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8385 1.8019 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8437 0.3261 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6336 -0.3634 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7391 0.2931 -2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6968 1.3002 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2511 2.6525 -2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5763 3.2021 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1163 3.5678 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3825 3.2235 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1955 0.8040 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0272 -1.7011 -4.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3045 -2.0263 -3.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2302 0.7443 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7368 -1.7876 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2640 -0.6989 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9659 -0.0325 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 29 31 1 0 + 7 2 1 0 + 13 8 2 0 + 24 19 1 0 + 30 25 2 0 + 1 32 1 0 + 1 33 1 0 + 1 34 1 0 + 3 35 1 0 + 4 36 1 0 + 7 37 1 0 + 10 38 1 0 + 11 39 1 0 + 13 40 1 0 + 14 41 1 0 + 14 42 1 0 + 15 43 1 0 + 15 44 1 0 + 16 45 1 0 + 16 46 1 0 + 17 47 1 0 + 17 48 1 0 + 18 49 1 0 + 18 50 1 0 + 20 51 1 0 + 21 52 1 0 + 24 53 1 0 + 27 54 1 0 + 28 55 1 0 + 30 56 1 0 + 31 57 1 0 + 31 58 1 0 + 31 59 1 0 +M END diff --git a/structures_3d/YHRUJUMMNHPNHJ-UHFFFAOYSA-N.xyz b/structures_3d/YHRUJUMMNHPNHJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9511e43b474385776e776517328bfa657c9601b1 --- /dev/null +++ b/structures_3d/YHRUJUMMNHPNHJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,61 @@ +59 + +C -9.008366 -3.035601 0.932118 +C -8.064283 -1.872552 0.905069 +C -8.519674 -0.587289 0.623978 +C -7.607990 0.453589 0.644660 +N -6.296254 0.304705 0.930976 +C -5.845958 -0.948382 1.222050 +C -6.711940 -2.046264 1.219289 +C -4.402385 -1.083488 1.541432 +N -3.951918 -2.335958 1.832993 +C -2.641379 -2.483771 2.125231 +C -1.730001 -1.442753 2.147242 +C -2.181344 -0.158723 1.849987 +C -3.536989 0.014589 1.544990 +C -1.236594 1.015297 1.849676 +C -0.914526 1.553578 0.449963 +C -0.081262 0.576349 -0.386058 +C 0.243283 1.097947 -1.791632 +C 1.109370 2.362717 -1.842553 +C 2.471535 2.201674 -1.217187 +C 2.813763 2.893583 -0.057314 +C 4.076242 2.703885 0.476682 +N 5.008176 1.885216 -0.057302 +C 4.684813 1.208018 -1.194643 +C 3.427626 1.353131 -1.789150 +C 5.727316 0.316443 -1.762480 +N 5.399152 -0.369835 -2.893159 +C 6.333937 -1.181848 -3.433068 +C 7.600575 -1.362873 -2.905995 +C 7.938141 -0.677160 -1.742289 +C 6.989239 0.180921 -1.175611 +C 9.305050 -0.804361 -1.142211 +H -9.408300 -3.170037 1.941829 +H -8.501376 -3.956672 0.625820 +H -9.842364 -2.878671 0.239964 +H -9.561496 -0.393730 0.392217 +H -7.919661 1.471065 0.426429 +H -6.330472 -3.035003 1.461419 +H -2.330509 -3.500372 2.348804 +H -0.689903 -1.636823 2.386926 +H -3.920817 1.004081 1.310097 +H -0.305513 0.751712 2.367218 +H -1.690367 1.817726 2.445750 +H -0.360768 2.490210 0.577125 +H -1.838532 1.801948 -0.085930 +H 0.843695 0.326062 0.146236 +H -0.633643 -0.363407 -0.504561 +H 0.739144 0.293064 -2.348656 +H -0.696799 1.300182 -2.320181 +H 1.251147 2.652503 -2.892048 +H 0.576332 3.202142 -1.380870 +H 2.116291 3.567842 0.427815 +H 4.382533 3.223547 1.380134 +H 3.195499 0.803999 -2.698197 +H 6.027236 -1.701095 -4.336616 +H 8.304467 -2.026328 -3.396870 +H 7.230174 0.744267 -0.277693 +H 9.736809 -1.787572 -1.356999 +H 9.263973 -0.698915 -0.052985 +H 9.965869 -0.032505 -1.548525 diff --git a/structures_3d/YIWFXZNIBQBFHR-LURJTMIESA-N.pdb b/structures_3d/YIWFXZNIBQBFHR-LURJTMIESA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..024f15c1a12a6d325eb61e2edd2dfcb1f5ac630d --- /dev/null +++ b/structures_3d/YIWFXZNIBQBFHR-LURJTMIESA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 N1 UNL 1 -2.560 2.123 -0.938 1.00 0.00 N +HETATM 2 C1 UNL 1 -1.339 2.859 -0.544 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.105 1.961 -0.682 1.00 0.00 C +HETATM 4 O1 UNL 1 1.014 2.397 -0.930 1.00 0.00 O +HETATM 5 N2 UNL 1 -0.379 0.628 -0.477 1.00 0.00 N +HETATM 6 C3 UNL 1 0.584 -0.411 -0.834 1.00 0.00 C +HETATM 7 C4 UNL 1 0.356 -1.711 -0.061 1.00 0.00 C +HETATM 8 C5 UNL 1 0.585 -1.581 1.406 1.00 0.00 C +HETATM 9 C6 UNL 1 1.709 -1.160 2.084 1.00 0.00 C +HETATM 10 N3 UNL 1 1.379 -1.235 3.409 1.00 0.00 N +HETATM 11 C7 UNL 1 0.100 -1.705 3.488 1.00 0.00 C +HETATM 12 N4 UNL 1 -0.404 -1.930 2.298 1.00 0.00 N +HETATM 13 C8 UNL 1 0.443 -0.701 -2.328 1.00 0.00 C +HETATM 14 O2 UNL 1 -0.486 -0.385 -3.057 1.00 0.00 O +HETATM 15 O3 UNL 1 1.485 -1.398 -2.830 1.00 0.00 O +HETATM 16 H1 UNL 1 -2.485 1.895 -1.934 1.00 0.00 H +HETATM 17 H2 UNL 1 -3.354 2.758 -0.864 1.00 0.00 H +HETATM 18 H3 UNL 1 -1.215 3.732 -1.191 1.00 0.00 H +HETATM 19 H4 UNL 1 -1.420 3.181 0.499 1.00 0.00 H +HETATM 20 H5 UNL 1 -1.375 0.407 -0.508 1.00 0.00 H +HETATM 21 H6 UNL 1 1.594 -0.014 -0.669 1.00 0.00 H +HETATM 22 H7 UNL 1 1.023 -2.497 -0.439 1.00 0.00 H +HETATM 23 H8 UNL 1 -0.667 -2.071 -0.235 1.00 0.00 H +HETATM 24 H9 UNL 1 2.677 -0.814 1.750 1.00 0.00 H +HETATM 25 H10 UNL 1 1.970 -0.990 4.191 1.00 0.00 H +HETATM 26 H11 UNL 1 -0.407 -1.858 4.432 1.00 0.00 H +HETATM 27 H12 UNL 1 1.277 -1.481 -3.785 1.00 0.00 H +CONECT 1 2 16 17 +CONECT 2 3 18 19 +CONECT 3 4 4 5 +CONECT 5 6 20 +CONECT 6 7 13 21 +CONECT 7 8 22 23 +CONECT 8 9 9 12 +CONECT 9 10 24 +CONECT 10 11 25 +CONECT 11 12 12 26 +CONECT 13 14 14 15 +CONECT 15 27 +END diff --git a/structures_3d/YIWFXZNIBQBFHR-LURJTMIESA-N.sdf b/structures_3d/YIWFXZNIBQBFHR-LURJTMIESA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..735762361803be391d220abad57f3c49b16ae1c4 --- /dev/null +++ b/structures_3d/YIWFXZNIBQBFHR-LURJTMIESA-N.sdf @@ -0,0 +1,59 @@ + + RDKit 3D + + 27 27 0 0 0 0 0 0 0 0999 V2000 + -2.5600 2.1229 -0.9385 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3391 2.8587 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1053 1.9611 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0140 2.3973 -0.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3793 0.6275 -0.4768 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5842 -0.4109 -0.8338 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3564 -1.7109 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5845 -1.5811 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7089 -1.1598 2.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3790 -1.2346 3.4087 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0996 -1.7047 3.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4042 -1.9303 2.2976 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4431 -0.7010 -2.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4856 -0.3847 -3.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4854 -1.3978 -2.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4851 1.8954 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3540 2.7580 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2153 3.7320 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4195 3.1809 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3745 0.4073 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5939 -0.0144 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0227 -2.4970 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6666 -2.0707 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6772 -0.8144 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9699 -0.9897 4.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4067 -1.8583 4.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2768 -1.4808 -3.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 6 13 1 0 + 13 14 2 0 + 13 15 1 0 + 12 8 1 0 + 1 16 1 0 + 1 17 1 0 + 2 18 1 0 + 2 19 1 0 + 5 20 1 0 + 6 21 1 6 + 7 22 1 0 + 7 23 1 0 + 9 24 1 0 + 10 25 1 0 + 11 26 1 0 + 15 27 1 0 +M END diff --git a/structures_3d/YIWFXZNIBQBFHR-LURJTMIESA-N.xyz b/structures_3d/YIWFXZNIBQBFHR-LURJTMIESA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5827004a0311fb548cb4bb701ca42f0f6f12cb3f --- /dev/null +++ b/structures_3d/YIWFXZNIBQBFHR-LURJTMIESA-N.xyz @@ -0,0 +1,29 @@ +27 + +N -2.560039 2.122907 -0.938486 +C -1.339112 2.858747 -0.544065 +C -0.105312 1.961055 -0.682459 +O 1.013962 2.397331 -0.930147 +N -0.379253 0.627510 -0.476815 +C 0.584167 -0.410896 -0.833828 +C 0.356362 -1.710936 -0.061333 +C 0.584510 -1.581092 1.405597 +C 1.708899 -1.159754 2.084092 +N 1.378971 -1.234634 3.408706 +C 0.099582 -1.704689 3.488205 +N -0.404215 -1.930308 2.297563 +C 0.443086 -0.700989 -2.327784 +O -0.485613 -0.384687 -3.056937 +O 1.485371 -1.397805 -2.829866 +H -2.485115 1.895353 -1.934040 +H -3.354049 2.758015 -0.863568 +H -1.215347 3.731975 -1.191027 +H -1.419518 3.180881 0.498532 +H -1.374501 0.407334 -0.507599 +H 1.593851 -0.014395 -0.669271 +H 1.022671 -2.497012 -0.438515 +H -0.666604 -2.070697 -0.235420 +H 2.677231 -0.814374 1.750295 +H 1.969878 -0.989695 4.190902 +H -0.406666 -1.858342 4.432117 +H 1.276802 -1.480803 -3.784520 diff --git a/structures_3d/YIXJRHPUWRPCBB-UHFFFAOYSA-N.pdb b/structures_3d/YIXJRHPUWRPCBB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c5f536f0367a3c582cb2d8c93b0cee9e74d73dd --- /dev/null +++ b/structures_3d/YIXJRHPUWRPCBB-UHFFFAOYSA-N.pdb @@ -0,0 +1,6 @@ +HETATM 1 N1 UNL 1 0.000 0.000 0.096 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -0.265 0.998 0.786 1.00 0.00 O +HETATM 3 O2 UNL 1 -0.904 -0.584 -0.525 1.00 0.00 O1- +HETATM 4 O3 UNL 1 1.169 -0.414 0.027 1.00 0.00 O1- +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/YIXJRHPUWRPCBB-UHFFFAOYSA-N.sdf b/structures_3d/YIXJRHPUWRPCBB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bc451cb751e59c2ac508b49fc1b8fba7057f6865 --- /dev/null +++ b/structures_3d/YIXJRHPUWRPCBB-UHFFFAOYSA-N.sdf @@ -0,0 +1,13 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2653 0.9981 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9037 -0.5837 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1689 -0.4145 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 3 1 1 3 -1 4 -1 +M END diff --git a/structures_3d/YIXJRHPUWRPCBB-UHFFFAOYSA-N.xyz b/structures_3d/YIXJRHPUWRPCBB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..763a27c1a3234ea5fd0db2a7ee5bbf3db18d7a5e --- /dev/null +++ b/structures_3d/YIXJRHPUWRPCBB-UHFFFAOYSA-N.xyz @@ -0,0 +1,6 @@ +4 + +N 0.000000 0.000000 0.096019 +O -0.265293 0.998148 0.786191 +O -0.903657 -0.583656 -0.525083 +O 1.168950 -0.414492 0.026948 diff --git a/structures_3d/YKGGGCXBWXHKIZ-UHFFFAOYSA-L.pdb b/structures_3d/YKGGGCXBWXHKIZ-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..351372dde83ff7883f352525ce17d4ea472cf087 --- /dev/null +++ b/structures_3d/YKGGGCXBWXHKIZ-UHFFFAOYSA-L.pdb @@ -0,0 +1,58 @@ +HETATM 1 O1 UNL 1 -2.804 4.881 1.030 1.00 0.00 O1- +HETATM 2 C1 UNL 1 -2.194 3.798 0.738 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.795 3.712 0.626 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.110 2.514 0.339 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.805 1.316 0.153 1.00 0.00 C +HETATM 6 C5 UNL 1 -2.192 1.379 0.209 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.861 2.585 0.495 1.00 0.00 C +HETATM 8 O2 UNL 1 -2.984 0.279 0.007 1.00 0.00 O +HETATM 9 C7 UNL 1 -2.386 -0.955 -0.200 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.918 -1.088 -0.195 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.120 0.005 -0.042 1.00 0.00 C +HETATM 12 C10 UNL 1 1.360 -0.147 0.125 1.00 0.00 C +HETATM 13 C11 UNL 1 1.819 -0.133 1.462 1.00 0.00 C +HETATM 14 C12 UNL 1 3.177 -0.212 1.772 1.00 0.00 C +HETATM 15 C13 UNL 1 4.109 -0.303 0.749 1.00 0.00 C +HETATM 16 C14 UNL 1 3.676 -0.324 -0.577 1.00 0.00 C +HETATM 17 C15 UNL 1 2.305 -0.258 -0.916 1.00 0.00 C +HETATM 18 C16 UNL 1 1.962 -0.327 -2.386 1.00 0.00 C +HETATM 19 O3 UNL 1 1.068 -1.152 -2.749 1.00 0.00 O +HETATM 20 O4 UNL 1 2.681 0.377 -3.167 1.00 0.00 O1- +HETATM 21 C17 UNL 1 -0.369 -2.443 -0.347 1.00 0.00 C +HETATM 22 C18 UNL 1 -1.152 -3.517 -0.505 1.00 0.00 C +HETATM 23 C19 UNL 1 -2.621 -3.378 -0.508 1.00 0.00 C +HETATM 24 O5 UNL 1 -3.351 -4.360 -0.608 1.00 0.00 O +HETATM 25 C20 UNL 1 -3.182 -2.022 -0.353 1.00 0.00 C +HETATM 26 H1 UNL 1 -0.209 4.618 0.775 1.00 0.00 H +HETATM 27 H2 UNL 1 0.973 2.548 0.271 1.00 0.00 H +HETATM 28 H3 UNL 1 -3.948 2.578 0.541 1.00 0.00 H +HETATM 29 H4 UNL 1 1.098 -0.036 2.273 1.00 0.00 H +HETATM 30 H5 UNL 1 3.498 -0.185 2.808 1.00 0.00 H +HETATM 31 H6 UNL 1 5.170 -0.350 0.970 1.00 0.00 H +HETATM 32 H7 UNL 1 4.406 -0.389 -1.383 1.00 0.00 H +HETATM 33 H8 UNL 1 0.707 -2.574 -0.401 1.00 0.00 H +HETATM 34 H9 UNL 1 -0.746 -4.507 -0.660 1.00 0.00 H +HETATM 35 H10 UNL 1 -4.259 -1.934 -0.347 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 7 7 +CONECT 3 4 4 26 +CONECT 4 5 27 +CONECT 5 6 6 11 +CONECT 6 7 8 +CONECT 7 28 +CONECT 8 9 +CONECT 9 10 25 25 +CONECT 10 11 11 21 +CONECT 11 12 +CONECT 12 13 13 17 +CONECT 13 14 29 +CONECT 14 15 15 30 +CONECT 15 16 31 +CONECT 16 17 17 32 +CONECT 17 18 +CONECT 18 19 19 20 +CONECT 21 22 22 33 +CONECT 22 23 34 +CONECT 23 24 24 25 +CONECT 25 35 +END diff --git a/structures_3d/YKGGGCXBWXHKIZ-UHFFFAOYSA-L.sdf b/structures_3d/YKGGGCXBWXHKIZ-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d66d52d0439357fc14721472730f0552d356fce8 --- /dev/null +++ b/structures_3d/YKGGGCXBWXHKIZ-UHFFFAOYSA-L.sdf @@ -0,0 +1,79 @@ + + RDKit 3D + + 35 38 0 0 0 0 0 0 0 0999 V2000 + -2.8037 4.8807 1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1940 3.7985 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7951 3.7118 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1105 2.5143 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8053 1.3164 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1919 1.3792 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 2.5846 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9838 0.2793 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3858 -0.9551 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9185 -1.0876 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1202 0.0055 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3600 -0.1473 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8186 -0.1328 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1766 -0.2119 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1089 -0.3027 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6758 -0.3238 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3047 -0.2582 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9618 -0.3267 -2.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0682 -1.1522 -2.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6806 0.3773 -3.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3687 -2.4428 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1517 -3.5172 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6212 -3.3776 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3512 -4.3599 -0.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1821 -2.0218 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2088 4.6177 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9727 2.5480 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9481 2.5777 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0981 -0.0356 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4976 -0.1846 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1697 -0.3499 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4061 -0.3887 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7072 -2.5738 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7458 -4.5068 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2593 -1.9339 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 10 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 7 2 2 0 + 25 9 2 0 + 11 5 1 0 + 17 12 1 0 + 3 26 1 0 + 4 27 1 0 + 7 28 1 0 + 13 29 1 0 + 14 30 1 0 + 15 31 1 0 + 16 32 1 0 + 21 33 1 0 + 22 34 1 0 + 25 35 1 0 +M CHG 2 1 -1 20 -1 +M END diff --git a/structures_3d/YKGGGCXBWXHKIZ-UHFFFAOYSA-L.xyz b/structures_3d/YKGGGCXBWXHKIZ-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..42933d5586a0a563aba3a99d8f3252bf5317dbc6 --- /dev/null +++ b/structures_3d/YKGGGCXBWXHKIZ-UHFFFAOYSA-L.xyz @@ -0,0 +1,37 @@ +35 + +O -2.803675 4.880730 1.030488 +C -2.193976 3.798491 0.738253 +C -0.795079 3.711781 0.626313 +C -0.110469 2.514272 0.338535 +C -0.805300 1.316409 0.153304 +C -2.191870 1.379242 0.209425 +C -2.860759 2.584624 0.495327 +O -2.983770 0.279274 0.006574 +C -2.385777 -0.955107 -0.199698 +C -0.918486 -1.087575 -0.195277 +C -0.120215 0.005462 -0.042153 +C 1.359957 -0.147272 0.124609 +C 1.818593 -0.132834 1.462379 +C 3.176589 -0.211904 1.772257 +C 4.108863 -0.302691 0.748614 +C 3.675800 -0.323775 -0.576976 +C 2.304704 -0.258159 -0.916199 +C 1.961773 -0.326735 -2.385609 +O 1.068244 -1.152178 -2.749125 +O 2.680555 0.377273 -3.166543 +C -0.368733 -2.442767 -0.346941 +C -1.151687 -3.517230 -0.505321 +C -2.621236 -3.377558 -0.507762 +O -3.351158 -4.359918 -0.608422 +C -3.182139 -2.021822 -0.352739 +H -0.208803 4.617746 0.774598 +H 0.972658 2.547953 0.271117 +H -3.948118 2.577664 0.541130 +H 1.098083 -0.035638 2.272965 +H 3.497638 -0.184599 2.808114 +H 5.169726 -0.349936 0.970037 +H 4.406068 -0.388717 -1.383290 +H 0.707162 -2.573845 -0.400898 +H -0.745842 -4.506763 -0.659979 +H -4.259323 -1.933899 -0.347105 diff --git a/structures_3d/YLQBMQCUIZJEEH-UHFFFAOYSA-N.pdb b/structures_3d/YLQBMQCUIZJEEH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e620fb315f865f609e4ddc3c2d0a85bc3d325ba8 --- /dev/null +++ b/structures_3d/YLQBMQCUIZJEEH-UHFFFAOYSA-N.pdb @@ -0,0 +1,15 @@ +HETATM 1 C1 UNL 1 -0.978 0.177 0.266 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.587 -1.073 -0.154 1.00 0.00 C +HETATM 3 O1 UNL 1 0.738 -1.081 -0.453 1.00 0.00 O +HETATM 4 C3 UNL 1 1.200 0.175 -0.222 1.00 0.00 C +HETATM 5 C4 UNL 1 0.183 0.988 0.222 1.00 0.00 C +HETATM 6 H1 UNL 1 -1.975 0.466 0.566 1.00 0.00 H +HETATM 7 H2 UNL 1 -1.102 -2.014 -0.290 1.00 0.00 H +HETATM 8 H3 UNL 1 2.252 0.329 -0.416 1.00 0.00 H +HETATM 9 H4 UNL 1 0.269 2.033 0.481 1.00 0.00 H +CONECT 1 2 2 5 6 +CONECT 2 3 7 +CONECT 3 4 +CONECT 4 5 5 8 +CONECT 5 9 +END diff --git a/structures_3d/YLQBMQCUIZJEEH-UHFFFAOYSA-N.sdf b/structures_3d/YLQBMQCUIZJEEH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a1bb29188bdc8276f4d5052be67de83b288826a7 --- /dev/null +++ b/structures_3d/YLQBMQCUIZJEEH-UHFFFAOYSA-N.sdf @@ -0,0 +1,23 @@ + + RDKit 3D + + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.9777 0.1772 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5872 -1.0730 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7378 -1.0809 -0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2001 0.1752 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1827 0.9875 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9749 0.4663 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1019 -2.0140 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2524 0.3285 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2688 2.0332 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 1 1 0 + 1 6 1 0 + 2 7 1 0 + 4 8 1 0 + 5 9 1 0 +M END diff --git a/structures_3d/YLQBMQCUIZJEEH-UHFFFAOYSA-N.xyz b/structures_3d/YLQBMQCUIZJEEH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b5c5fba495a2ef6adc2d14291c1ee986e953e133 --- /dev/null +++ b/structures_3d/YLQBMQCUIZJEEH-UHFFFAOYSA-N.xyz @@ -0,0 +1,11 @@ +9 + +C -0.977663 0.177202 0.265804 +C -0.587204 -1.073025 -0.154286 +O 0.737789 -1.080912 -0.452707 +C 1.200058 0.175151 -0.221762 +C 0.182659 0.987537 0.222007 +H -1.974908 0.466295 0.565772 +H -1.101914 -2.014020 -0.289635 +H 2.252368 0.328525 -0.416278 +H 0.268815 2.033247 0.481086 diff --git a/structures_3d/YLRIYADHDZRZNW-UHFFFAOYSA-N.pdb b/structures_3d/YLRIYADHDZRZNW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..18917f5a84b2c25ade310992af024388e6d31abc --- /dev/null +++ b/structures_3d/YLRIYADHDZRZNW-UHFFFAOYSA-N.pdb @@ -0,0 +1,117 @@ +HETATM 1 C1 UNL 1 5.481 0.347 -0.509 1.00 0.00 C +HETATM 2 C2 UNL 1 4.312 0.338 -1.489 1.00 0.00 C +HETATM 3 C3 UNL 1 2.938 -0.119 -0.935 1.00 0.00 C +HETATM 4 C4 UNL 1 2.668 -1.598 -0.607 1.00 0.00 C +HETATM 5 C5 UNL 1 1.403 -1.920 -0.052 1.00 0.00 C +HETATM 6 C6 UNL 1 1.019 -3.231 0.290 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.340 -3.511 0.930 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.267 -3.197 2.434 1.00 0.00 C +HETATM 9 C9 UNL 1 -1.509 -2.841 0.201 1.00 0.00 C +HETATM 10 C10 UNL 1 -2.055 -1.611 0.623 1.00 0.00 C +HETATM 11 C11 UNL 1 -3.118 -0.972 -0.060 1.00 0.00 C +HETATM 12 C12 UNL 1 -3.628 0.353 0.503 1.00 0.00 C +HETATM 13 C13 UNL 1 -5.138 0.374 0.789 1.00 0.00 C +HETATM 14 C14 UNL 1 -3.079 1.568 -0.243 1.00 0.00 C +HETATM 15 C15 UNL 1 -1.882 2.147 0.230 1.00 0.00 C +HETATM 16 C16 UNL 1 -1.266 3.240 -0.412 1.00 0.00 C +HETATM 17 C17 UNL 1 0.030 3.853 0.134 1.00 0.00 C +HETATM 18 C18 UNL 1 -0.331 5.036 1.041 1.00 0.00 C +HETATM 19 C19 UNL 1 1.010 2.811 0.687 1.00 0.00 C +HETATM 20 C20 UNL 1 1.576 1.908 -0.244 1.00 0.00 C +HETATM 21 C21 UNL 1 2.445 0.866 0.140 1.00 0.00 C +HETATM 22 C22 UNL 1 2.784 0.768 1.492 1.00 0.00 C +HETATM 23 O1 UNL 1 3.637 -0.216 1.904 1.00 0.00 O +HETATM 24 C23 UNL 1 2.253 1.650 2.433 1.00 0.00 C +HETATM 25 C24 UNL 1 1.363 2.651 2.032 1.00 0.00 C +HETATM 26 O2 UNL 1 0.825 3.462 2.989 1.00 0.00 O +HETATM 27 C25 UNL 1 -1.897 3.773 -1.540 1.00 0.00 C +HETATM 28 O3 UNL 1 -1.329 4.845 -2.171 1.00 0.00 O +HETATM 29 C26 UNL 1 -3.084 3.229 -2.029 1.00 0.00 C +HETATM 30 C27 UNL 1 -3.660 2.132 -1.383 1.00 0.00 C +HETATM 31 O4 UNL 1 -4.804 1.586 -1.897 1.00 0.00 O +HETATM 32 C28 UNL 1 -3.611 -1.602 -1.208 1.00 0.00 C +HETATM 33 O5 UNL 1 -4.605 -1.091 -1.992 1.00 0.00 O +HETATM 34 C29 UNL 1 -3.098 -2.824 -1.641 1.00 0.00 C +HETATM 35 C30 UNL 1 -2.056 -3.431 -0.945 1.00 0.00 C +HETATM 36 O6 UNL 1 -1.558 -4.625 -1.389 1.00 0.00 O +HETATM 37 C31 UNL 1 1.940 -4.252 0.060 1.00 0.00 C +HETATM 38 O7 UNL 1 1.625 -5.532 0.423 1.00 0.00 O +HETATM 39 C32 UNL 1 3.176 -3.983 -0.528 1.00 0.00 C +HETATM 40 C33 UNL 1 3.526 -2.669 -0.870 1.00 0.00 C +HETATM 41 O8 UNL 1 4.728 -2.466 -1.486 1.00 0.00 O +HETATM 42 H1 UNL 1 5.585 -0.599 0.028 1.00 0.00 H +HETATM 43 H2 UNL 1 6.416 0.529 -1.050 1.00 0.00 H +HETATM 44 H3 UNL 1 5.374 1.151 0.226 1.00 0.00 H +HETATM 45 H4 UNL 1 4.210 1.363 -1.874 1.00 0.00 H +HETATM 46 H5 UNL 1 4.578 -0.265 -2.365 1.00 0.00 H +HETATM 47 H6 UNL 1 2.268 0.026 -1.799 1.00 0.00 H +HETATM 48 H7 UNL 1 0.692 -1.114 0.124 1.00 0.00 H +HETATM 49 H8 UNL 1 -0.544 -4.588 0.882 1.00 0.00 H +HETATM 50 H9 UNL 1 -1.231 -3.387 2.921 1.00 0.00 H +HETATM 51 H10 UNL 1 0.015 -2.157 2.631 1.00 0.00 H +HETATM 52 H11 UNL 1 0.483 -3.829 2.925 1.00 0.00 H +HETATM 53 H12 UNL 1 -1.637 -1.122 1.501 1.00 0.00 H +HETATM 54 H13 UNL 1 -3.212 0.433 1.520 1.00 0.00 H +HETATM 55 H14 UNL 1 -5.398 -0.413 1.505 1.00 0.00 H +HETATM 56 H15 UNL 1 -5.432 1.333 1.230 1.00 0.00 H +HETATM 57 H16 UNL 1 -5.766 0.213 -0.089 1.00 0.00 H +HETATM 58 H17 UNL 1 -1.410 1.726 1.118 1.00 0.00 H +HETATM 59 H18 UNL 1 0.575 4.295 -0.713 1.00 0.00 H +HETATM 60 H19 UNL 1 -0.967 4.730 1.877 1.00 0.00 H +HETATM 61 H20 UNL 1 -0.892 5.797 0.485 1.00 0.00 H +HETATM 62 H21 UNL 1 0.565 5.523 1.437 1.00 0.00 H +HETATM 63 H22 UNL 1 1.301 2.004 -1.296 1.00 0.00 H +HETATM 64 H23 UNL 1 3.787 -0.145 2.858 1.00 0.00 H +HETATM 65 H24 UNL 1 2.523 1.548 3.478 1.00 0.00 H +HETATM 66 H25 UNL 1 1.139 3.186 3.865 1.00 0.00 H +HETATM 67 H26 UNL 1 -1.941 5.178 -2.849 1.00 0.00 H +HETATM 68 H27 UNL 1 -3.546 3.645 -2.917 1.00 0.00 H +HETATM 69 H28 UNL 1 -5.159 2.188 -2.576 1.00 0.00 H +HETATM 70 H29 UNL 1 -4.662 -0.128 -1.830 1.00 0.00 H +HETATM 71 H30 UNL 1 -3.521 -3.284 -2.527 1.00 0.00 H +HETATM 72 H31 UNL 1 -1.988 -4.846 -2.230 1.00 0.00 H +HETATM 73 H32 UNL 1 2.303 -6.134 0.079 1.00 0.00 H +HETATM 74 H33 UNL 1 3.869 -4.795 -0.719 1.00 0.00 H +HETATM 75 H34 UNL 1 5.201 -3.308 -1.562 1.00 0.00 H +CONECT 1 2 42 43 44 +CONECT 2 3 45 46 +CONECT 3 4 21 47 +CONECT 4 5 40 40 +CONECT 5 6 6 48 +CONECT 6 7 37 +CONECT 7 8 9 49 +CONECT 8 50 51 52 +CONECT 9 10 35 35 +CONECT 10 11 11 53 +CONECT 11 12 32 +CONECT 12 13 14 54 +CONECT 13 55 56 57 +CONECT 14 15 15 30 +CONECT 15 16 58 +CONECT 16 17 27 27 +CONECT 17 18 19 59 +CONECT 18 60 61 62 +CONECT 19 20 20 25 +CONECT 20 21 63 +CONECT 21 22 22 +CONECT 22 23 24 +CONECT 23 64 +CONECT 24 25 25 65 +CONECT 25 26 +CONECT 26 66 +CONECT 27 28 29 +CONECT 28 67 +CONECT 29 30 30 68 +CONECT 30 31 +CONECT 31 69 +CONECT 32 33 34 34 +CONECT 33 70 +CONECT 34 35 71 +CONECT 35 36 +CONECT 36 72 +CONECT 37 38 39 39 +CONECT 38 73 +CONECT 39 40 74 +CONECT 40 41 +CONECT 41 75 +END diff --git a/structures_3d/YLRIYADHDZRZNW-UHFFFAOYSA-N.sdf b/structures_3d/YLRIYADHDZRZNW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6e3d681a6119b0e6a37b2b75bff0e81516d9f31a --- /dev/null +++ b/structures_3d/YLRIYADHDZRZNW-UHFFFAOYSA-N.sdf @@ -0,0 +1,159 @@ + + RDKit 3D + + 75 79 0 0 0 0 0 0 0 0999 V2000 + 5.4806 0.3470 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3124 0.3378 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9383 -0.1191 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6682 -1.5981 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4025 -1.9202 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0189 -3.2313 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3398 -3.5105 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2675 -3.1969 2.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5092 -2.8414 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0552 -1.6115 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1177 -0.9725 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6283 0.3533 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1382 0.3739 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0792 1.5681 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8818 2.1473 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2660 3.2397 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0299 3.8529 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3311 5.0361 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0104 2.8106 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5762 1.9076 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4447 0.8662 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7841 0.7678 1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6368 -0.2163 1.9042 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2532 1.6497 2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3629 2.6509 2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8253 3.4620 2.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8971 3.7733 -1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3292 4.8449 -2.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0839 3.2290 -2.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6600 2.1323 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8040 1.5864 -1.8968 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6108 -1.6022 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6048 -1.0908 -1.9915 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0979 -2.8243 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0559 -3.4305 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5580 -4.6246 -1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9402 -4.2517 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6251 -5.5318 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1763 -3.9831 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5264 -2.6695 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7277 -2.4658 -1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5853 -0.5986 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4155 0.5291 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3737 1.1511 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2098 1.3633 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5778 -0.2654 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2677 0.0258 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6921 -1.1143 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5443 -4.5881 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2313 -3.3867 2.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0155 -2.1567 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4835 -3.8289 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6375 -1.1224 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2124 0.4328 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3983 -0.4133 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4316 1.3328 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7662 0.2125 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4098 1.7261 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5749 4.2950 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9669 4.7298 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8915 5.7966 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5648 5.5233 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3009 2.0044 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7866 -0.1451 2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5235 1.5484 3.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1392 3.1859 3.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9408 5.1783 -2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5464 3.6455 -2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1590 2.1883 -2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6622 -0.1285 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5215 -3.2835 -2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9883 -4.8457 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3030 -6.1343 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8687 -4.7946 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2012 -3.3077 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 25 26 1 0 + 16 27 2 0 + 27 28 1 0 + 27 29 1 0 + 29 30 2 0 + 30 31 1 0 + 11 32 1 0 + 32 33 1 0 + 32 34 2 0 + 34 35 1 0 + 35 36 1 0 + 6 37 1 0 + 37 38 1 0 + 37 39 2 0 + 39 40 1 0 + 40 41 1 0 + 21 3 1 0 + 40 4 2 0 + 35 9 2 0 + 30 14 1 0 + 25 19 1 0 + 1 42 1 0 + 1 43 1 0 + 1 44 1 0 + 2 45 1 0 + 2 46 1 0 + 3 47 1 0 + 5 48 1 0 + 7 49 1 0 + 8 50 1 0 + 8 51 1 0 + 8 52 1 0 + 10 53 1 0 + 12 54 1 0 + 13 55 1 0 + 13 56 1 0 + 13 57 1 0 + 15 58 1 0 + 17 59 1 0 + 18 60 1 0 + 18 61 1 0 + 18 62 1 0 + 20 63 1 0 + 23 64 1 0 + 24 65 1 0 + 26 66 1 0 + 28 67 1 0 + 29 68 1 0 + 31 69 1 0 + 33 70 1 0 + 34 71 1 0 + 36 72 1 0 + 38 73 1 0 + 39 74 1 0 + 41 75 1 0 +M END diff --git a/structures_3d/YLRIYADHDZRZNW-UHFFFAOYSA-N.xyz b/structures_3d/YLRIYADHDZRZNW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9917d30b1265f41ce6539000ca39f342540be3d1 --- /dev/null +++ b/structures_3d/YLRIYADHDZRZNW-UHFFFAOYSA-N.xyz @@ -0,0 +1,77 @@ +75 + +C 5.480622 0.347020 -0.509458 +C 4.312416 0.337793 -1.489077 +C 2.938258 -0.119136 -0.935213 +C 2.668151 -1.598076 -0.606761 +C 1.402521 -1.920194 -0.052264 +C 1.018927 -3.231261 0.290498 +C -0.339813 -3.510536 0.929967 +C -0.267478 -3.196946 2.434241 +C -1.509218 -2.841392 0.201226 +C -2.055210 -1.611452 0.623124 +C -3.117713 -0.972457 -0.059855 +C -3.628318 0.353265 0.502987 +C -5.138167 0.373857 0.789186 +C -3.079189 1.568141 -0.243183 +C -1.881806 2.147301 0.230282 +C -1.266003 3.239728 -0.411547 +C 0.029896 3.852871 0.133644 +C -0.331099 5.036110 1.040971 +C 1.010390 2.810631 0.687094 +C 1.576214 1.907600 -0.243932 +C 2.444731 0.866194 0.139739 +C 2.784082 0.767788 1.492208 +O 3.636756 -0.216305 1.904200 +C 2.253202 1.649691 2.432761 +C 1.362918 2.650908 2.031539 +O 0.825278 3.461988 2.989318 +C -1.897094 3.773260 -1.540169 +O -1.329234 4.844920 -2.171310 +C -3.083860 3.229043 -2.028680 +C -3.660015 2.132313 -1.382782 +O -4.804044 1.586403 -1.896806 +C -3.610826 -1.602241 -1.208274 +O -4.604826 -1.090777 -1.991543 +C -3.097882 -2.824277 -1.641185 +C -2.055866 -3.430507 -0.945008 +O -1.558007 -4.624646 -1.388751 +C 1.940195 -4.251667 0.059507 +O 1.625112 -5.531845 0.423203 +C 3.176346 -3.983098 -0.527914 +C 3.526408 -2.669471 -0.869803 +O 4.727682 -2.465784 -1.486119 +H 5.585328 -0.598559 0.027820 +H 6.415504 0.529145 -1.049563 +H 5.373678 1.151115 0.225874 +H 4.209848 1.363304 -1.873925 +H 4.577794 -0.265431 -2.365361 +H 2.267666 0.025767 -1.799119 +H 0.692054 -1.114346 0.124142 +H -0.544331 -4.588113 0.882432 +H -1.231288 -3.386672 2.921318 +H 0.015474 -2.156686 2.631003 +H 0.483477 -3.828876 2.924568 +H -1.637471 -1.122421 1.501226 +H -3.212407 0.432777 1.519821 +H -5.398289 -0.413290 1.505154 +H -5.431644 1.332832 1.229884 +H -5.766163 0.212537 -0.088969 +H -1.409765 1.726078 1.117801 +H 0.574867 4.294981 -0.713450 +H -0.966873 4.729759 1.877327 +H -0.891538 5.796609 0.485476 +H 0.564751 5.523289 1.436673 +H 1.300942 2.004438 -1.295694 +H 3.786613 -0.145094 2.858219 +H 2.523480 1.548419 3.477807 +H 1.139165 3.185939 3.864824 +H -1.940798 5.178255 -2.848884 +H -3.546442 3.645485 -2.917324 +H -5.159002 2.188306 -2.575792 +H -4.662246 -0.128464 -1.829877 +H -3.521484 -3.283543 -2.527358 +H -1.988292 -4.845707 -2.229741 +H 2.303048 -6.134274 0.079263 +H 3.868707 -4.794645 -0.719415 +H 5.201198 -3.307671 -1.562221 diff --git a/structures_3d/YLVHESVSDUNAIJ-UHFFFAOYSA-N.pdb b/structures_3d/YLVHESVSDUNAIJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..70680041d7420fff21613c4747560a97993f21f0 --- /dev/null +++ b/structures_3d/YLVHESVSDUNAIJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,159 @@ +HETATM 1 C1 UNL 1 5.371 5.043 3.540 1.00 0.00 C +HETATM 2 C2 UNL 1 6.185 4.925 2.237 1.00 0.00 C +HETATM 3 C3 UNL 1 7.653 5.303 2.541 1.00 0.00 C +HETATM 4 C4 UNL 1 5.667 5.976 1.229 1.00 0.00 C +HETATM 5 C5 UNL 1 6.032 3.493 1.698 1.00 0.00 C +HETATM 6 C6 UNL 1 4.879 3.106 0.994 1.00 0.00 C +HETATM 7 C7 UNL 1 4.704 1.794 0.517 1.00 0.00 C +HETATM 8 C8 UNL 1 5.681 0.814 0.754 1.00 0.00 C +HETATM 9 C9 UNL 1 6.822 1.185 1.465 1.00 0.00 C +HETATM 10 C10 UNL 1 6.994 2.499 1.926 1.00 0.00 C +HETATM 11 N1 UNL 1 5.458 -0.514 0.319 1.00 0.00 N +HETATM 12 C11 UNL 1 6.387 -1.541 0.244 1.00 0.00 C +HETATM 13 O1 UNL 1 7.597 -1.401 0.346 1.00 0.00 O +HETATM 14 N2 UNL 1 5.733 -2.748 0.036 1.00 0.00 N +HETATM 15 C12 UNL 1 6.322 -4.007 -0.201 1.00 0.00 C +HETATM 16 C13 UNL 1 7.661 -4.190 -0.541 1.00 0.00 C +HETATM 17 C14 UNL 1 8.159 -5.479 -0.772 1.00 0.00 C +HETATM 18 C15 UNL 1 7.336 -6.603 -0.661 1.00 0.00 C +HETATM 19 C16 UNL 1 5.995 -6.421 -0.330 1.00 0.00 C +HETATM 20 C17 UNL 1 5.491 -5.131 -0.109 1.00 0.00 C +HETATM 21 O2 UNL 1 7.957 -7.796 -0.904 1.00 0.00 O +HETATM 22 C18 UNL 1 7.170 -8.973 -0.756 1.00 0.00 C +HETATM 23 C19 UNL 1 3.505 1.514 -0.224 1.00 0.00 C +HETATM 24 C20 UNL 1 2.501 1.329 -0.857 1.00 0.00 C +HETATM 25 C21 UNL 1 1.295 1.168 -1.606 1.00 0.00 C +HETATM 26 C22 UNL 1 0.068 1.432 -0.995 1.00 0.00 C +HETATM 27 C23 UNL 1 -1.112 1.294 -1.725 1.00 0.00 C +HETATM 28 C24 UNL 1 -1.061 0.893 -3.062 1.00 0.00 C +HETATM 29 C25 UNL 1 0.167 0.626 -3.679 1.00 0.00 C +HETATM 30 C26 UNL 1 1.348 0.762 -2.945 1.00 0.00 C +HETATM 31 O3 UNL 1 0.075 0.241 -4.989 1.00 0.00 O +HETATM 32 C27 UNL 1 1.295 0.038 -5.692 1.00 0.00 C +HETATM 33 C28 UNL 1 -2.369 1.567 -1.096 1.00 0.00 C +HETATM 34 C29 UNL 1 -3.417 1.781 -0.548 1.00 0.00 C +HETATM 35 C30 UNL 1 -4.662 2.013 0.126 1.00 0.00 C +HETATM 36 C31 UNL 1 -5.761 1.148 -0.027 1.00 0.00 C +HETATM 37 C32 UNL 1 -6.932 1.436 0.676 1.00 0.00 C +HETATM 38 C33 UNL 1 -7.014 2.560 1.517 1.00 0.00 C +HETATM 39 C34 UNL 1 -5.928 3.431 1.685 1.00 0.00 C +HETATM 40 C35 UNL 1 -4.752 3.129 0.973 1.00 0.00 C +HETATM 41 C36 UNL 1 -5.984 4.666 2.601 1.00 0.00 C +HETATM 42 C37 UNL 1 -7.354 4.878 3.283 1.00 0.00 C +HETATM 43 C38 UNL 1 -5.686 5.942 1.783 1.00 0.00 C +HETATM 44 C39 UNL 1 -4.927 4.519 3.717 1.00 0.00 C +HETATM 45 N3 UNL 1 -5.663 0.053 -0.922 1.00 0.00 N +HETATM 46 C40 UNL 1 -6.498 -1.053 -0.995 1.00 0.00 C +HETATM 47 O4 UNL 1 -7.374 -1.325 -0.184 1.00 0.00 O +HETATM 48 N4 UNL 1 -6.178 -1.802 -2.119 1.00 0.00 N +HETATM 49 C41 UNL 1 -6.668 -3.075 -2.468 1.00 0.00 C +HETATM 50 C42 UNL 1 -7.404 -3.889 -1.607 1.00 0.00 C +HETATM 51 C43 UNL 1 -7.826 -5.165 -2.012 1.00 0.00 C +HETATM 52 C44 UNL 1 -7.516 -5.639 -3.284 1.00 0.00 C +HETATM 53 C45 UNL 1 -6.784 -4.821 -4.149 1.00 0.00 C +HETATM 54 C46 UNL 1 -6.357 -3.553 -3.745 1.00 0.00 C +HETATM 55 O5 UNL 1 -7.857 -6.858 -3.800 1.00 0.00 O +HETATM 56 C47 UNL 1 -8.515 -7.765 -2.918 1.00 0.00 C +HETATM 57 H1 UNL 1 5.463 6.044 3.977 1.00 0.00 H +HETATM 58 H2 UNL 1 5.712 4.319 4.290 1.00 0.00 H +HETATM 59 H3 UNL 1 4.302 4.856 3.370 1.00 0.00 H +HETATM 60 H4 UNL 1 7.734 6.355 2.843 1.00 0.00 H +HETATM 61 H5 UNL 1 8.066 4.710 3.366 1.00 0.00 H +HETATM 62 H6 UNL 1 8.289 5.162 1.659 1.00 0.00 H +HETATM 63 H7 UNL 1 6.142 5.856 0.248 1.00 0.00 H +HETATM 64 H8 UNL 1 4.581 5.921 1.088 1.00 0.00 H +HETATM 65 H9 UNL 1 5.879 6.994 1.577 1.00 0.00 H +HETATM 66 H10 UNL 1 4.083 3.824 0.810 1.00 0.00 H +HETATM 67 H11 UNL 1 7.604 0.467 1.699 1.00 0.00 H +HETATM 68 H12 UNL 1 7.903 2.708 2.486 1.00 0.00 H +HETATM 69 H13 UNL 1 4.589 -0.683 -0.164 1.00 0.00 H +HETATM 70 H14 UNL 1 4.760 -2.754 0.303 1.00 0.00 H +HETATM 71 H15 UNL 1 8.344 -3.351 -0.644 1.00 0.00 H +HETATM 72 H16 UNL 1 9.205 -5.605 -1.038 1.00 0.00 H +HETATM 73 H17 UNL 1 5.311 -7.257 -0.237 1.00 0.00 H +HETATM 74 H18 UNL 1 4.441 -5.023 0.149 1.00 0.00 H +HETATM 75 H19 UNL 1 6.792 -9.064 0.269 1.00 0.00 H +HETATM 76 H20 UNL 1 7.816 -9.831 -0.952 1.00 0.00 H +HETATM 77 H21 UNL 1 6.351 -8.995 -1.486 1.00 0.00 H +HETATM 78 H22 UNL 1 0.033 1.750 0.045 1.00 0.00 H +HETATM 79 H23 UNL 1 -1.977 0.794 -3.639 1.00 0.00 H +HETATM 80 H24 UNL 1 2.318 0.562 -3.391 1.00 0.00 H +HETATM 81 H25 UNL 1 1.862 -0.795 -5.265 1.00 0.00 H +HETATM 82 H26 UNL 1 1.048 -0.224 -6.726 1.00 0.00 H +HETATM 83 H27 UNL 1 1.895 0.954 -5.714 1.00 0.00 H +HETATM 84 H28 UNL 1 -7.819 0.814 0.574 1.00 0.00 H +HETATM 85 H29 UNL 1 -7.960 2.721 2.031 1.00 0.00 H +HETATM 86 H30 UNL 1 -3.883 3.776 1.070 1.00 0.00 H +HETATM 87 H31 UNL 1 -7.340 5.767 3.925 1.00 0.00 H +HETATM 88 H32 UNL 1 -8.155 5.019 2.548 1.00 0.00 H +HETATM 89 H33 UNL 1 -7.622 4.027 3.919 1.00 0.00 H +HETATM 90 H34 UNL 1 -5.783 6.839 2.403 1.00 0.00 H +HETATM 91 H35 UNL 1 -6.377 6.047 0.939 1.00 0.00 H +HETATM 92 H36 UNL 1 -4.667 5.949 1.377 1.00 0.00 H +HETATM 93 H37 UNL 1 -4.940 5.383 4.388 1.00 0.00 H +HETATM 94 H38 UNL 1 -3.906 4.436 3.318 1.00 0.00 H +HETATM 95 H39 UNL 1 -5.114 3.620 4.318 1.00 0.00 H +HETATM 96 H40 UNL 1 -4.773 -0.057 -1.386 1.00 0.00 H +HETATM 97 H41 UNL 1 -5.671 -1.307 -2.834 1.00 0.00 H +HETATM 98 H42 UNL 1 -7.655 -3.567 -0.600 1.00 0.00 H +HETATM 99 H43 UNL 1 -8.392 -5.758 -1.300 1.00 0.00 H +HETATM 100 H44 UNL 1 -6.543 -5.178 -5.146 1.00 0.00 H +HETATM 101 H45 UNL 1 -5.789 -2.951 -4.447 1.00 0.00 H +HETATM 102 H46 UNL 1 -7.893 -7.991 -2.044 1.00 0.00 H +HETATM 103 H47 UNL 1 -8.674 -8.700 -3.463 1.00 0.00 H +HETATM 104 H48 UNL 1 -9.500 -7.385 -2.619 1.00 0.00 H +CONECT 1 2 57 58 59 +CONECT 2 3 4 5 +CONECT 3 60 61 62 +CONECT 4 63 64 65 +CONECT 5 6 6 10 +CONECT 6 7 66 +CONECT 7 8 8 23 +CONECT 8 9 11 +CONECT 9 10 10 67 +CONECT 10 68 +CONECT 11 12 69 +CONECT 12 13 13 14 +CONECT 14 15 70 +CONECT 15 16 20 20 +CONECT 16 17 17 71 +CONECT 17 18 72 +CONECT 18 19 19 21 +CONECT 19 20 73 +CONECT 20 74 +CONECT 21 22 +CONECT 22 75 76 77 +CONECT 23 24 24 24 +CONECT 24 25 +CONECT 25 26 26 30 +CONECT 26 27 78 +CONECT 27 28 28 33 +CONECT 28 29 79 +CONECT 29 30 30 31 +CONECT 30 80 +CONECT 31 32 +CONECT 32 81 82 83 +CONECT 33 34 34 34 +CONECT 34 35 +CONECT 35 36 36 40 +CONECT 36 37 45 +CONECT 37 38 38 84 +CONECT 38 39 85 +CONECT 39 40 40 41 +CONECT 40 86 +CONECT 41 42 43 44 +CONECT 42 87 88 89 +CONECT 43 90 91 92 +CONECT 44 93 94 95 +CONECT 45 46 96 +CONECT 46 47 47 48 +CONECT 48 49 97 +CONECT 49 50 54 54 +CONECT 50 51 51 98 +CONECT 51 52 99 +CONECT 52 53 53 55 +CONECT 53 54 100 +CONECT 54 101 +CONECT 55 56 +CONECT 56 102 103 104 +END diff --git a/structures_3d/YLVHESVSDUNAIJ-UHFFFAOYSA-N.sdf b/structures_3d/YLVHESVSDUNAIJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..12863dc0d4e093eb012de1df9c5ae1f94c7333e8 --- /dev/null +++ b/structures_3d/YLVHESVSDUNAIJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,217 @@ + + RDKit 3D + +104108 0 0 0 0 0 0 0 0999 V2000 + 5.3707 5.0427 3.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1850 4.9246 2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6526 5.3029 2.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6666 5.9765 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0316 3.4931 1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8788 3.1055 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7036 1.7937 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6811 0.8138 0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8221 1.1847 1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9937 2.4991 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4575 -0.5144 0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3867 -1.5414 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5970 -1.4013 0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7335 -2.7478 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3220 -4.0075 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6613 -4.1900 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1591 -5.4795 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3363 -6.6029 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9949 -6.4210 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4908 -5.1314 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9569 -7.7957 -0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1699 -8.9729 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5054 1.5142 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5013 1.3287 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2949 1.1675 -1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0683 1.4319 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1122 1.2943 -1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0608 0.8930 -3.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1668 0.6260 -3.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3475 0.7618 -2.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0753 0.2414 -4.9887 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2954 0.0380 -5.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3686 1.5673 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4167 1.7806 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6623 2.0125 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7606 1.1475 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9319 1.4362 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0139 2.5600 1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9278 3.4310 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7522 3.1288 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9836 4.6662 2.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3536 4.8780 3.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6855 5.9424 1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9266 4.5192 3.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6629 0.0529 -0.9217 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4979 -1.0530 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3745 -1.3255 -0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1778 -1.8016 -2.1193 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6679 -3.0751 -2.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4044 -3.8891 -1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8258 -5.1646 -2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5163 -5.6395 -3.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7845 -4.8214 -4.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3569 -3.5527 -3.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8573 -6.8585 -3.7998 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5151 -7.7649 -2.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4627 6.0437 3.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7123 4.3186 4.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3022 4.8561 3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7337 6.3551 2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0656 4.7104 3.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2894 5.1615 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1421 5.8564 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5810 5.9211 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8789 6.9943 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0830 3.8235 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6038 0.4667 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9029 2.7076 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5886 -0.6831 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7599 -2.7536 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3443 -3.3514 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2048 -5.6051 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3112 -7.2573 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4407 -5.0230 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7917 -9.0643 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8162 -9.8315 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3513 -8.9950 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0335 1.7501 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9765 0.7944 -3.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3176 0.5619 -3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8622 -0.7953 -5.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0482 -0.2241 -6.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8950 0.9536 -5.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8194 0.8141 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9601 2.7210 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8827 3.7760 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3397 5.7668 3.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1552 5.0193 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6221 4.0273 3.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7834 6.8394 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3774 6.0466 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6671 5.9487 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9399 5.3832 4.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9060 4.4361 3.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1139 3.6199 4.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7735 -0.0572 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6711 -1.3069 -2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6551 -3.5669 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3915 -5.7582 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5428 -5.1781 -5.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7889 -2.9510 -4.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8929 -7.9912 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6736 -8.6997 -3.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4996 -7.3853 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 7 23 1 0 + 23 24 3 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 27 33 1 0 + 33 34 3 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 39 41 1 0 + 41 42 1 0 + 41 43 1 0 + 41 44 1 0 + 36 45 1 0 + 45 46 1 0 + 46 47 2 0 + 46 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 2 0 + 51 52 1 0 + 52 53 2 0 + 53 54 1 0 + 52 55 1 0 + 55 56 1 0 + 10 5 1 0 + 20 15 2 0 + 30 25 1 0 + 40 35 1 0 + 54 49 2 0 + 1 57 1 0 + 1 58 1 0 + 1 59 1 0 + 3 60 1 0 + 3 61 1 0 + 3 62 1 0 + 4 63 1 0 + 4 64 1 0 + 4 65 1 0 + 6 66 1 0 + 9 67 1 0 + 10 68 1 0 + 11 69 1 0 + 14 70 1 0 + 16 71 1 0 + 17 72 1 0 + 19 73 1 0 + 20 74 1 0 + 22 75 1 0 + 22 76 1 0 + 22 77 1 0 + 26 78 1 0 + 28 79 1 0 + 30 80 1 0 + 32 81 1 0 + 32 82 1 0 + 32 83 1 0 + 37 84 1 0 + 38 85 1 0 + 40 86 1 0 + 42 87 1 0 + 42 88 1 0 + 42 89 1 0 + 43 90 1 0 + 43 91 1 0 + 43 92 1 0 + 44 93 1 0 + 44 94 1 0 + 44 95 1 0 + 45 96 1 0 + 48 97 1 0 + 50 98 1 0 + 51 99 1 0 + 53100 1 0 + 54101 1 0 + 56102 1 0 + 56103 1 0 + 56104 1 0 +M END diff --git a/structures_3d/YLVHESVSDUNAIJ-UHFFFAOYSA-N.xyz b/structures_3d/YLVHESVSDUNAIJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..af0dc5086b9bd473aa211458195a0e9c5eb6bf89 --- /dev/null +++ b/structures_3d/YLVHESVSDUNAIJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,106 @@ +104 + +C 5.370656 5.042685 3.540452 +C 6.185014 4.924629 2.236687 +C 7.652570 5.302922 2.541399 +C 5.666570 5.976453 1.229057 +C 6.031573 3.493122 1.697634 +C 4.878778 3.105511 0.993775 +C 4.703604 1.793749 0.516727 +C 5.681053 0.813825 0.753540 +C 6.822124 1.184685 1.464731 +C 6.993658 2.499119 1.926270 +N 5.457549 -0.514407 0.318840 +C 6.386747 -1.541412 0.243962 +O 7.597049 -1.401320 0.346363 +N 5.733484 -2.747832 0.036016 +C 6.322009 -4.007481 -0.201095 +C 7.661325 -4.190035 -0.540732 +C 8.159138 -5.479473 -0.771872 +C 7.336313 -6.602901 -0.660955 +C 5.994856 -6.420967 -0.330063 +C 5.490828 -5.131421 -0.109017 +O 7.956942 -7.795668 -0.904101 +C 7.169891 -8.972919 -0.755524 +C 3.505351 1.514221 -0.224222 +C 2.501330 1.328685 -0.857017 +C 1.294933 1.167516 -1.605824 +C 0.068252 1.431943 -0.995253 +C -1.112242 1.294327 -1.724541 +C -1.060761 0.893021 -3.062328 +C 0.166802 0.625966 -3.679463 +C 1.347518 0.761779 -2.944901 +O 0.075296 0.241399 -4.988676 +C 1.295380 0.038011 -5.692077 +C -2.368638 1.567257 -1.095671 +C -3.416664 1.780576 -0.547847 +C -4.662349 2.012549 0.125734 +C -5.760639 1.147550 -0.027173 +C -6.931949 1.436197 0.675826 +C -7.013862 2.559993 1.517143 +C -5.927790 3.431000 1.685260 +C -4.752152 3.128767 0.972902 +C -5.983578 4.666197 2.601173 +C -7.353598 4.878008 3.283101 +C -5.685502 5.942407 1.783261 +C -4.926563 4.519205 3.717101 +N -5.662893 0.052909 -0.921659 +C -6.497928 -1.052966 -0.995063 +O -7.374461 -1.325472 -0.183947 +N -6.177822 -1.801565 -2.119348 +C -6.667912 -3.075065 -2.468299 +C -7.404352 -3.889101 -1.606704 +C -7.825789 -5.164552 -2.011677 +C -7.516340 -5.639472 -3.283995 +C -6.784493 -4.821383 -4.148651 +C -6.356932 -3.552655 -3.745130 +O -7.857309 -6.858451 -3.799774 +C -8.515060 -7.764899 -2.917816 +H 5.462659 6.043694 3.976989 +H 5.712327 4.318577 4.290449 +H 4.302242 4.856080 3.370367 +H 7.733665 6.355128 2.842859 +H 8.065561 4.710356 3.366387 +H 8.289381 5.161535 1.659229 +H 6.142141 5.856378 0.248351 +H 4.581040 5.921062 1.088472 +H 5.878929 6.994270 1.576520 +H 4.082990 3.823503 0.809642 +H 7.603819 0.466681 1.698905 +H 7.902930 2.707604 2.486032 +H 4.588648 -0.683141 -0.163837 +H 4.759899 -2.753578 0.302805 +H 8.344339 -3.351376 -0.644477 +H 9.204838 -5.605127 -1.037609 +H 5.311193 -7.257346 -0.236866 +H 4.440678 -5.022952 0.148536 +H 6.791749 -9.064255 0.268711 +H 7.816240 -9.831453 -0.952357 +H 6.351349 -8.994969 -1.485516 +H 0.033463 1.750050 0.045134 +H -1.976522 0.794381 -3.639127 +H 2.317615 0.561934 -3.391470 +H 1.862181 -0.795276 -5.265347 +H 1.048247 -0.224074 -6.726128 +H 1.895014 0.953608 -5.714016 +H -7.819356 0.814058 0.574498 +H -7.960115 2.721043 2.031327 +H -3.882673 3.775967 1.069921 +H -7.339651 5.766778 3.925411 +H -8.155182 5.019310 2.548415 +H -7.622072 4.027349 3.919049 +H -5.783414 6.839376 2.402699 +H -6.377423 6.046617 0.938582 +H -4.667114 5.948740 1.376761 +H -4.939857 5.383234 4.388473 +H -3.906027 4.436095 3.317825 +H -5.113881 3.619909 4.318272 +H -4.773460 -0.057172 -1.385583 +H -5.671062 -1.306878 -2.833849 +H -7.655134 -3.566914 -0.600073 +H -8.391519 -5.758195 -1.299822 +H -6.542786 -5.178132 -5.145512 +H -5.788868 -2.951045 -4.447431 +H -7.892902 -7.991197 -2.043954 +H -8.673572 -8.699703 -3.463273 +H -9.499567 -7.385299 -2.619224 diff --git a/structures_3d/YMAWOPBAYDPSLA-UHFFFAOYSA-N.pdb b/structures_3d/YMAWOPBAYDPSLA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eee272998c129c88c58fa16f2f6958f6dcafbc06 --- /dev/null +++ b/structures_3d/YMAWOPBAYDPSLA-UHFFFAOYSA-N.pdb @@ -0,0 +1,25 @@ +HETATM 1 C1 UNL 1 -1.949 0.739 0.740 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.532 0.456 1.249 1.00 0.00 C +HETATM 3 O1 UNL 1 0.043 1.181 2.054 1.00 0.00 O +HETATM 4 N1 UNL 1 0.007 -0.704 0.737 1.00 0.00 N +HETATM 5 C3 UNL 1 1.415 -1.011 0.898 1.00 0.00 C +HETATM 6 C4 UNL 1 2.289 -0.428 -0.206 1.00 0.00 C +HETATM 7 O2 UNL 1 3.508 -0.497 -0.259 1.00 0.00 O +HETATM 8 O3 UNL 1 1.608 0.160 -1.214 1.00 0.00 O +HETATM 9 N2 UNL 1 -2.133 0.186 -0.621 1.00 0.00 N +HETATM 10 H1 UNL 1 -2.108 1.822 0.716 1.00 0.00 H +HETATM 11 H2 UNL 1 -2.663 0.279 1.429 1.00 0.00 H +HETATM 12 H3 UNL 1 -0.473 -1.036 -0.098 1.00 0.00 H +HETATM 13 H4 UNL 1 1.509 -2.100 0.865 1.00 0.00 H +HETATM 14 H5 UNL 1 1.769 -0.630 1.860 1.00 0.00 H +HETATM 15 H6 UNL 1 2.318 0.475 -1.812 1.00 0.00 H +HETATM 16 H7 UNL 1 -1.523 0.707 -1.255 1.00 0.00 H +HETATM 17 H8 UNL 1 -3.085 0.400 -0.922 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 3 4 +CONECT 4 5 12 +CONECT 5 6 13 14 +CONECT 6 7 7 8 +CONECT 8 15 +CONECT 9 16 17 +END diff --git a/structures_3d/YMAWOPBAYDPSLA-UHFFFAOYSA-N.sdf b/structures_3d/YMAWOPBAYDPSLA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0dd036b21d9f2a192b4314aca21fc4dac81125b7 --- /dev/null +++ b/structures_3d/YMAWOPBAYDPSLA-UHFFFAOYSA-N.sdf @@ -0,0 +1,38 @@ + + RDKit 3D + + 17 16 0 0 0 0 0 0 0 0999 V2000 + -1.9491 0.7393 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5319 0.4561 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0434 1.1810 2.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0070 -0.7041 0.7367 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4154 -1.0108 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2888 -0.4279 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5077 -0.4971 -0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6078 0.1598 -1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1333 0.1860 -0.6207 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1076 1.8216 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6632 0.2794 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4735 -1.0359 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5093 -2.0997 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7690 -0.6295 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3181 0.4748 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5233 0.7069 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0846 0.4000 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 8 15 1 0 + 9 16 1 0 + 9 17 1 0 +M END diff --git a/structures_3d/YMAWOPBAYDPSLA-UHFFFAOYSA-N.xyz b/structures_3d/YMAWOPBAYDPSLA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2ad9593a9a70fbb9b7b71f5c1e49c73ce6771287 --- /dev/null +++ b/structures_3d/YMAWOPBAYDPSLA-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C -1.949081 0.739282 0.739502 +C -0.531939 0.456063 1.249132 +O 0.043378 1.180972 2.053787 +N 0.006996 -0.704127 0.736669 +C 1.415399 -1.010792 0.898007 +C 2.288804 -0.427850 -0.205564 +O 3.507745 -0.497061 -0.258603 +O 1.607768 0.159850 -1.214403 +N -2.133342 0.186045 -0.620734 +H -2.107615 1.821613 0.716124 +H -2.663221 0.279368 1.428665 +H -0.473487 -1.035904 -0.097816 +H 1.509347 -2.099739 0.864676 +H 1.769021 -0.629507 1.860213 +H 2.318141 0.474848 -1.812150 +H -1.523350 0.706935 -1.255498 +H -3.084564 0.400002 -0.922331 diff --git a/structures_3d/YMXCCRMRPAFSFB-UHFFFAOYSA-N.pdb b/structures_3d/YMXCCRMRPAFSFB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dccfa0f54bc2f69ab61a530cc48be7d046494c6a --- /dev/null +++ b/structures_3d/YMXCCRMRPAFSFB-UHFFFAOYSA-N.pdb @@ -0,0 +1,75 @@ +HETATM 1 C1 UNL 1 -0.374 0.170 -0.694 1.00 0.00 C +HETATM 2 C2 UNL 1 0.374 -0.169 0.601 1.00 0.00 C +HETATM 3 C3 UNL 1 1.875 -0.168 0.421 1.00 0.00 C +HETATM 4 C4 UNL 1 2.623 0.988 0.619 1.00 0.00 C +HETATM 5 C5 UNL 1 4.008 0.962 0.459 1.00 0.00 C +HETATM 6 N1 UNL 1 4.667 -0.175 0.103 1.00 0.00 N1+ +HETATM 7 C6 UNL 1 3.944 -1.307 -0.102 1.00 0.00 C +HETATM 8 C7 UNL 1 2.556 -1.323 0.048 1.00 0.00 C +HETATM 9 C8 UNL 1 6.192 -0.139 -0.049 1.00 0.00 C +HETATM 10 C9 UNL 1 6.781 -1.500 -0.456 1.00 0.00 C +HETATM 11 C10 UNL 1 6.804 0.260 1.303 1.00 0.00 C +HETATM 12 C11 UNL 1 6.545 0.879 -1.146 1.00 0.00 C +HETATM 13 C12 UNL 1 -1.875 0.169 -0.514 1.00 0.00 C +HETATM 14 C13 UNL 1 -2.557 1.323 -0.141 1.00 0.00 C +HETATM 15 C14 UNL 1 -3.944 1.307 0.010 1.00 0.00 C +HETATM 16 N2 UNL 1 -4.667 0.175 -0.195 1.00 0.00 N1+ +HETATM 17 C15 UNL 1 -4.008 -0.962 -0.552 1.00 0.00 C +HETATM 18 C16 UNL 1 -2.623 -0.987 -0.712 1.00 0.00 C +HETATM 19 C17 UNL 1 -6.192 0.138 -0.043 1.00 0.00 C +HETATM 20 C18 UNL 1 -6.781 1.500 0.364 1.00 0.00 C +HETATM 21 C19 UNL 1 -6.545 -0.879 1.054 1.00 0.00 C +HETATM 22 C20 UNL 1 -6.804 -0.260 -1.396 1.00 0.00 C +HETATM 23 H1 UNL 1 -0.106 -0.544 -1.484 1.00 0.00 H +HETATM 24 H2 UNL 1 -0.058 1.152 -1.069 1.00 0.00 H +HETATM 25 H3 UNL 1 0.058 -1.152 0.976 1.00 0.00 H +HETATM 26 H4 UNL 1 0.106 0.545 1.392 1.00 0.00 H +HETATM 27 H5 UNL 1 2.141 1.920 0.911 1.00 0.00 H +HETATM 28 H6 UNL 1 4.592 1.864 0.622 1.00 0.00 H +HETATM 29 H7 UNL 1 4.456 -2.220 -0.386 1.00 0.00 H +HETATM 30 H8 UNL 1 2.018 -2.255 -0.121 1.00 0.00 H +HETATM 31 H9 UNL 1 6.391 -1.839 -1.422 1.00 0.00 H +HETATM 32 H10 UNL 1 7.872 -1.438 -0.557 1.00 0.00 H +HETATM 33 H11 UNL 1 6.575 -2.272 0.294 1.00 0.00 H +HETATM 34 H12 UNL 1 6.524 1.274 1.605 1.00 0.00 H +HETATM 35 H13 UNL 1 6.475 -0.422 2.096 1.00 0.00 H +HETATM 36 H14 UNL 1 7.899 0.229 1.264 1.00 0.00 H +HETATM 37 H15 UNL 1 6.263 1.901 -0.873 1.00 0.00 H +HETATM 38 H16 UNL 1 6.033 0.635 -2.083 1.00 0.00 H +HETATM 39 H17 UNL 1 7.624 0.887 -1.343 1.00 0.00 H +HETATM 40 H18 UNL 1 -2.019 2.255 0.028 1.00 0.00 H +HETATM 41 H19 UNL 1 -4.456 2.220 0.294 1.00 0.00 H +HETATM 42 H20 UNL 1 -4.592 -1.863 -0.715 1.00 0.00 H +HETATM 43 H21 UNL 1 -2.141 -1.919 -1.004 1.00 0.00 H +HETATM 44 H22 UNL 1 -6.575 2.272 -0.386 1.00 0.00 H +HETATM 45 H23 UNL 1 -7.872 1.438 0.465 1.00 0.00 H +HETATM 46 H24 UNL 1 -6.391 1.838 1.330 1.00 0.00 H +HETATM 47 H25 UNL 1 -6.263 -1.901 0.781 1.00 0.00 H +HETATM 48 H26 UNL 1 -7.623 -0.888 1.251 1.00 0.00 H +HETATM 49 H27 UNL 1 -6.032 -0.635 1.991 1.00 0.00 H +HETATM 50 H28 UNL 1 -6.524 -1.274 -1.697 1.00 0.00 H +HETATM 51 H29 UNL 1 -7.899 -0.229 -1.356 1.00 0.00 H +HETATM 52 H30 UNL 1 -6.475 0.422 -2.188 1.00 0.00 H +CONECT 1 2 13 23 24 +CONECT 2 3 25 26 +CONECT 3 4 4 8 +CONECT 4 5 27 +CONECT 5 6 6 28 +CONECT 6 7 9 +CONECT 7 8 8 29 +CONECT 8 30 +CONECT 9 10 11 12 +CONECT 10 31 32 33 +CONECT 11 34 35 36 +CONECT 12 37 38 39 +CONECT 13 14 14 18 +CONECT 14 15 40 +CONECT 15 16 16 41 +CONECT 16 17 19 +CONECT 17 18 18 42 +CONECT 18 43 +CONECT 19 20 21 22 +CONECT 20 44 45 46 +CONECT 21 47 48 49 +CONECT 22 50 51 52 +END diff --git a/structures_3d/YMXCCRMRPAFSFB-UHFFFAOYSA-N.sdf b/structures_3d/YMXCCRMRPAFSFB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..256defed4a6c4b3f5fd243972e32b44976ddc576 --- /dev/null +++ b/structures_3d/YMXCCRMRPAFSFB-UHFFFAOYSA-N.sdf @@ -0,0 +1,111 @@ + + RDKit 3D + + 52 53 0 0 0 0 0 0 0 0999 V2000 + -0.3741 0.1697 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3740 -0.1691 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8751 -0.1681 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6235 0.9877 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0076 0.9625 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6670 -0.1750 0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9441 -1.3073 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5565 -1.3230 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1918 -0.1385 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7813 -1.5000 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8042 0.2598 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5454 0.8789 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8752 0.1685 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5567 1.3233 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9442 1.3074 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6670 0.1750 -0.1952 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0075 -0.9623 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6234 -0.9874 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1918 0.1383 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7815 1.4997 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5450 -0.8793 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8044 -0.2601 -1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1062 -0.5441 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0577 1.1522 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0575 -1.1516 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1062 0.5448 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1414 1.9196 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5922 1.8636 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4558 -2.2203 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0183 -2.2549 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3913 -1.8386 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8717 -1.4383 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5750 -2.2719 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5241 1.2739 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4747 -0.4217 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8990 0.2289 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2631 1.9005 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0325 0.6350 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6235 0.8871 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0186 2.2553 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4561 2.2204 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5920 -1.8635 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1412 -1.9192 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5754 2.2717 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8718 1.4378 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3913 1.8382 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2626 -1.9008 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6231 -0.8877 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0320 -0.6353 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5241 -1.2741 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8992 -0.2294 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4752 0.4216 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 6 9 1 0 + 9 10 1 0 + 9 11 1 0 + 9 12 1 0 + 1 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 16 19 1 0 + 19 20 1 0 + 19 21 1 0 + 19 22 1 0 + 8 3 1 0 + 18 13 1 0 + 1 23 1 0 + 1 24 1 0 + 2 25 1 0 + 2 26 1 0 + 4 27 1 0 + 5 28 1 0 + 7 29 1 0 + 8 30 1 0 + 10 31 1 0 + 10 32 1 0 + 10 33 1 0 + 11 34 1 0 + 11 35 1 0 + 11 36 1 0 + 12 37 1 0 + 12 38 1 0 + 12 39 1 0 + 14 40 1 0 + 15 41 1 0 + 17 42 1 0 + 18 43 1 0 + 20 44 1 0 + 20 45 1 0 + 20 46 1 0 + 21 47 1 0 + 21 48 1 0 + 21 49 1 0 + 22 50 1 0 + 22 51 1 0 + 22 52 1 0 +M CHG 2 6 1 16 1 +M END diff --git a/structures_3d/YMXCCRMRPAFSFB-UHFFFAOYSA-N.xyz b/structures_3d/YMXCCRMRPAFSFB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9bf8e4bb40a61c82da52f8aacfa67ba968142e95 --- /dev/null +++ b/structures_3d/YMXCCRMRPAFSFB-UHFFFAOYSA-N.xyz @@ -0,0 +1,54 @@ +52 + +C -0.374075 0.169714 -0.694238 +C 0.374026 -0.169118 0.601292 +C 1.875138 -0.168098 0.421027 +C 2.623473 0.987737 0.619396 +C 4.007602 0.962487 0.459310 +N 4.667031 -0.174984 0.102639 +C 3.944080 -1.307270 -0.102303 +C 2.556498 -1.322969 0.047966 +C 6.191832 -0.138529 -0.049239 +C 6.781349 -1.500046 -0.456003 +C 6.804209 0.259821 1.303339 +C 6.545432 0.878891 -1.146140 +C -1.875187 0.168529 -0.513942 +C -2.556665 1.323293 -0.140769 +C -3.944230 1.307396 0.009655 +N -4.667044 0.175012 -0.195229 +C -4.007502 -0.962341 -0.552072 +C -2.623390 -0.987391 -0.712319 +C -6.191808 0.138301 -0.043050 +C -6.781462 1.499693 0.363935 +C -6.545014 -0.879253 1.053860 +C -6.804401 -0.260055 -1.395527 +H -0.106170 -0.544119 -1.484480 +H -0.057680 1.152249 -1.068845 +H 0.057544 -1.151604 0.975957 +H 0.106182 0.544775 1.391500 +H 2.141417 1.919614 0.911394 +H 4.592224 1.863558 0.622241 +H 4.455822 -2.220326 -0.386176 +H 2.018298 -2.254866 -0.120771 +H 6.391340 -1.838566 -1.422455 +H 7.871700 -1.438294 -0.556913 +H 6.574960 -2.271941 0.293870 +H 6.524081 1.273920 1.604876 +H 6.474687 -0.421689 2.095670 +H 7.899003 0.228945 1.264228 +H 6.263130 1.900519 -0.873481 +H 6.032524 0.634958 -2.083289 +H 7.623549 0.887096 -1.342775 +H -2.018571 2.255253 0.027965 +H -4.456067 2.220368 0.293626 +H -4.592019 -1.863484 -0.714985 +H -2.141238 -1.919189 -1.004415 +H -6.575368 2.271674 -0.385930 +H -7.871779 1.437753 0.465082 +H -6.391295 1.838210 1.330325 +H -6.262591 -1.900815 0.781085 +H -7.623089 -0.887657 1.250711 +H -6.031961 -0.635287 1.990922 +H -6.524112 -1.274057 -1.697236 +H -7.899193 -0.229429 -1.356161 +H -6.475218 0.421612 -2.187861 diff --git a/structures_3d/YOBXDPRWYTVFFK-UHFFFAOYSA-O.pdb b/structures_3d/YOBXDPRWYTVFFK-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d7bf3e55fd75cb2b508964fdf9ceb41fadc582b2 --- /dev/null +++ b/structures_3d/YOBXDPRWYTVFFK-UHFFFAOYSA-O.pdb @@ -0,0 +1,55 @@ +HETATM 1 C1 UNL 1 -6.627 0.766 -1.384 1.00 0.00 C +HETATM 2 N1 UNL 1 -5.200 0.503 -1.104 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -4.583 -0.566 -1.651 1.00 0.00 C +HETATM 4 C3 UNL 1 -3.234 -0.818 -1.386 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.496 0.027 -0.546 1.00 0.00 C +HETATM 6 C5 UNL 1 -3.176 1.122 0.001 1.00 0.00 C +HETATM 7 C6 UNL 1 -4.525 1.344 -0.290 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.070 -0.234 -0.247 1.00 0.00 C +HETATM 9 C8 UNL 1 -0.592 -0.277 1.068 1.00 0.00 C +HETATM 10 C9 UNL 1 0.751 -0.559 1.334 1.00 0.00 C +HETATM 11 N2 UNL 1 1.626 -0.784 0.324 1.00 0.00 N1+ +HETATM 12 C10 UNL 1 1.199 -0.745 -0.961 1.00 0.00 C +HETATM 13 C11 UNL 1 -0.137 -0.471 -1.264 1.00 0.00 C +HETATM 14 C12 UNL 1 3.038 -1.163 0.631 1.00 0.00 C +HETATM 15 C13 UNL 1 3.938 0.079 0.698 1.00 0.00 C +HETATM 16 C14 UNL 1 5.389 -0.302 1.010 1.00 0.00 C +HETATM 17 N3 UNL 1 6.256 0.903 1.074 1.00 0.00 N1+ +HETATM 18 H1 UNL 1 -6.703 1.768 -1.816 1.00 0.00 H +HETATM 19 H2 UNL 1 -7.168 0.703 -0.437 1.00 0.00 H +HETATM 20 H3 UNL 1 -7.012 0.025 -2.089 1.00 0.00 H +HETATM 21 H4 UNL 1 -5.171 -1.216 -2.295 1.00 0.00 H +HETATM 22 H5 UNL 1 -2.778 -1.699 -1.837 1.00 0.00 H +HETATM 23 H6 UNL 1 -2.666 1.828 0.655 1.00 0.00 H +HETATM 24 H7 UNL 1 -5.072 2.189 0.122 1.00 0.00 H +HETATM 25 H8 UNL 1 -1.268 -0.122 1.909 1.00 0.00 H +HETATM 26 H9 UNL 1 1.123 -0.620 2.354 1.00 0.00 H +HETATM 27 H10 UNL 1 1.925 -0.947 -1.745 1.00 0.00 H +HETATM 28 H11 UNL 1 -0.440 -0.446 -2.311 1.00 0.00 H +HETATM 29 H12 UNL 1 3.371 -1.856 -0.151 1.00 0.00 H +HETATM 30 H13 UNL 1 3.035 -1.707 1.582 1.00 0.00 H +HETATM 31 H14 UNL 1 3.559 0.766 1.465 1.00 0.00 H +HETATM 32 H15 UNL 1 3.891 0.619 -0.256 1.00 0.00 H +HETATM 33 H16 UNL 1 5.809 -0.949 0.234 1.00 0.00 H +HETATM 34 H17 UNL 1 5.472 -0.799 1.981 1.00 0.00 H +HETATM 35 H18 UNL 1 7.234 0.637 1.284 1.00 0.00 H +HETATM 36 H19 UNL 1 5.995 1.570 1.816 1.00 0.00 H +HETATM 37 H20 UNL 1 6.307 1.431 0.189 1.00 0.00 H +CONECT 1 2 18 19 20 +CONECT 2 3 3 7 +CONECT 3 4 21 +CONECT 4 5 5 22 +CONECT 5 6 8 +CONECT 6 7 7 23 +CONECT 7 24 +CONECT 8 9 9 13 +CONECT 9 10 25 +CONECT 10 11 11 26 +CONECT 11 12 14 +CONECT 12 13 13 27 +CONECT 13 28 +CONECT 14 15 29 30 +CONECT 15 16 31 32 +CONECT 16 17 33 34 +CONECT 17 35 36 37 +END diff --git a/structures_3d/YOBXDPRWYTVFFK-UHFFFAOYSA-O.sdf b/structures_3d/YOBXDPRWYTVFFK-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a2764b65f7357ad462763b820de86c38e5c89381 --- /dev/null +++ b/structures_3d/YOBXDPRWYTVFFK-UHFFFAOYSA-O.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 37 38 0 0 0 0 0 0 0 0999 V2000 + -6.6271 0.7665 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1996 0.5035 -1.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5831 -0.5656 -1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2340 -0.8183 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4961 0.0268 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1758 1.1220 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5246 1.3439 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0700 -0.2341 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5921 -0.2772 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7505 -0.5587 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6262 -0.7843 0.3242 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1988 -0.7453 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1373 -0.4705 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0381 -1.1631 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9377 0.0793 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3892 -0.3019 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2561 0.9025 1.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7033 1.7678 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1681 0.7030 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0120 0.0254 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1707 -1.2159 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7776 -1.6992 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6662 1.8285 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0721 2.1888 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2684 -0.1220 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1227 -0.6203 2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9249 -0.9466 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4401 -0.4460 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3706 -1.8560 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0355 -1.7070 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5593 0.7658 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8911 0.6188 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8086 -0.9487 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4720 -0.7992 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2343 0.6367 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9951 1.5696 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3073 1.4313 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 11 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 7 2 1 0 + 13 8 1 0 + 1 18 1 0 + 1 19 1 0 + 1 20 1 0 + 3 21 1 0 + 4 22 1 0 + 6 23 1 0 + 7 24 1 0 + 9 25 1 0 + 10 26 1 0 + 12 27 1 0 + 13 28 1 0 + 14 29 1 0 + 14 30 1 0 + 15 31 1 0 + 15 32 1 0 + 16 33 1 0 + 16 34 1 0 + 17 35 1 0 + 17 36 1 0 + 17 37 1 0 +M CHG 3 2 1 11 1 17 1 +M END diff --git a/structures_3d/YOBXDPRWYTVFFK-UHFFFAOYSA-O.xyz b/structures_3d/YOBXDPRWYTVFFK-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..42d11397b26af342941629fd412fbaa104baaff9 --- /dev/null +++ b/structures_3d/YOBXDPRWYTVFFK-UHFFFAOYSA-O.xyz @@ -0,0 +1,39 @@ +37 + +C -6.627073 0.766462 -1.384438 +N -5.199583 0.503474 -1.103805 +C -4.583073 -0.565645 -1.651217 +C -3.234023 -0.818255 -1.386348 +C -2.496104 0.026777 -0.546496 +C -3.175831 1.121981 0.001459 +C -4.524590 1.343949 -0.289668 +C -1.070020 -0.234071 -0.247175 +C -0.592058 -0.277159 1.067621 +C 0.750519 -0.558702 1.333681 +N 1.626156 -0.784310 0.324226 +C 1.198822 -0.745323 -0.961220 +C -0.137283 -0.470518 -1.263626 +C 3.038129 -1.163128 0.630506 +C 3.937736 0.079286 0.697767 +C 5.389248 -0.301942 1.010001 +N 6.256078 0.902518 1.073790 +H -6.703267 1.767786 -1.816315 +H -7.168081 0.702990 -0.436777 +H -7.012040 0.025419 -2.088666 +H -5.170734 -1.215936 -2.294812 +H -2.777582 -1.699168 -1.836792 +H -2.666245 1.828488 0.655388 +H -5.072054 2.188763 0.121761 +H -1.268367 -0.121974 1.908885 +H 1.122692 -0.620292 2.353509 +H 1.924941 -0.946550 -1.745165 +H -0.440135 -0.445976 -2.310937 +H 3.370639 -1.856034 -0.150774 +H 3.035483 -1.707029 1.581893 +H 3.559297 0.765757 1.464812 +H 3.891106 0.618760 -0.255958 +H 5.808570 -0.948750 0.233524 +H 5.471994 -0.799172 1.981097 +H 7.234307 0.636712 1.284223 +H 5.995110 1.569554 1.816299 +H 6.307314 1.431257 0.189352 diff --git a/structures_3d/YONLFQNRGZXBBF-KBPBESRZSA-N.pdb b/structures_3d/YONLFQNRGZXBBF-KBPBESRZSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..643ae5cdbabdddc2751f804dd4685af14d55c63b --- /dev/null +++ b/structures_3d/YONLFQNRGZXBBF-KBPBESRZSA-N.pdb @@ -0,0 +1,63 @@ +HETATM 1 C1 UNL 1 6.787 -0.162 0.079 1.00 0.00 C +HETATM 2 C2 UNL 1 6.459 -1.098 -0.901 1.00 0.00 C +HETATM 3 C3 UNL 1 5.122 -1.421 -1.138 1.00 0.00 C +HETATM 4 C4 UNL 1 4.105 -0.805 -0.396 1.00 0.00 C +HETATM 5 C5 UNL 1 4.441 0.132 0.591 1.00 0.00 C +HETATM 6 C6 UNL 1 5.781 0.452 0.825 1.00 0.00 C +HETATM 7 C7 UNL 1 2.696 -1.183 -0.686 1.00 0.00 C +HETATM 8 O1 UNL 1 2.370 -2.084 -1.442 1.00 0.00 O +HETATM 9 O2 UNL 1 1.838 -0.377 -0.015 1.00 0.00 O +HETATM 10 C8 UNL 1 0.447 -0.713 -0.164 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.389 0.446 0.384 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.273 0.494 1.908 1.00 0.00 C +HETATM 13 O3 UNL 1 0.660 0.961 2.543 1.00 0.00 O +HETATM 14 O4 UNL 1 -1.305 -0.091 2.552 1.00 0.00 O +HETATM 15 O5 UNL 1 -1.735 0.320 -0.101 1.00 0.00 O +HETATM 16 C11 UNL 1 -2.530 1.392 0.131 1.00 0.00 C +HETATM 17 O6 UNL 1 -2.174 2.433 0.659 1.00 0.00 O +HETATM 18 C12 UNL 1 -3.911 1.137 -0.358 1.00 0.00 C +HETATM 19 C13 UNL 1 -4.845 2.179 -0.276 1.00 0.00 C +HETATM 20 C14 UNL 1 -6.154 1.988 -0.722 1.00 0.00 C +HETATM 21 C15 UNL 1 -6.537 0.756 -1.250 1.00 0.00 C +HETATM 22 C16 UNL 1 -5.615 -0.287 -1.333 1.00 0.00 C +HETATM 23 C17 UNL 1 -4.304 -0.100 -0.888 1.00 0.00 C +HETATM 24 C18 UNL 1 0.114 -2.008 0.571 1.00 0.00 C +HETATM 25 O7 UNL 1 0.767 -2.531 1.461 1.00 0.00 O +HETATM 26 O8 UNL 1 -1.035 -2.578 0.153 1.00 0.00 O +HETATM 27 H1 UNL 1 7.829 0.088 0.264 1.00 0.00 H +HETATM 28 H2 UNL 1 7.245 -1.579 -1.479 1.00 0.00 H +HETATM 29 H3 UNL 1 4.876 -2.156 -1.902 1.00 0.00 H +HETATM 30 H4 UNL 1 3.674 0.616 1.193 1.00 0.00 H +HETATM 31 H5 UNL 1 6.039 1.177 1.593 1.00 0.00 H +HETATM 32 H6 UNL 1 0.225 -0.853 -1.230 1.00 0.00 H +HETATM 33 H7 UNL 1 0.024 1.390 0.004 1.00 0.00 H +HETATM 34 H8 UNL 1 -1.085 0.022 3.501 1.00 0.00 H +HETATM 35 H9 UNL 1 -4.556 3.144 0.136 1.00 0.00 H +HETATM 36 H10 UNL 1 -6.874 2.801 -0.656 1.00 0.00 H +HETATM 37 H11 UNL 1 -7.557 0.609 -1.598 1.00 0.00 H +HETATM 38 H12 UNL 1 -5.918 -1.247 -1.744 1.00 0.00 H +HETATM 39 H13 UNL 1 -3.604 -0.929 -0.958 1.00 0.00 H +HETATM 40 H14 UNL 1 -1.101 -3.397 0.689 1.00 0.00 H +CONECT 1 2 2 6 27 +CONECT 2 3 28 +CONECT 3 4 4 29 +CONECT 4 5 7 +CONECT 5 6 6 30 +CONECT 6 31 +CONECT 7 8 8 9 +CONECT 9 10 +CONECT 10 11 24 32 +CONECT 11 12 15 33 +CONECT 12 13 13 14 +CONECT 14 34 +CONECT 15 16 +CONECT 16 17 17 18 +CONECT 18 19 19 23 +CONECT 19 20 35 +CONECT 20 21 21 36 +CONECT 21 22 37 +CONECT 22 23 23 38 +CONECT 23 39 +CONECT 24 25 25 26 +CONECT 26 40 +END diff --git a/structures_3d/YONLFQNRGZXBBF-KBPBESRZSA-N.sdf b/structures_3d/YONLFQNRGZXBBF-KBPBESRZSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f539b1d9c578965c2ed9a324071158c7b699c28b --- /dev/null +++ b/structures_3d/YONLFQNRGZXBBF-KBPBESRZSA-N.sdf @@ -0,0 +1,86 @@ + + RDKit 3D + + 40 41 0 0 0 0 0 0 0 0999 V2000 + 6.7873 -0.1616 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4594 -1.0981 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1218 -1.4212 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1048 -0.8050 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4414 0.1320 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7810 0.4516 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6965 -1.1834 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3703 -2.0839 -1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8383 -0.3771 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4471 -0.7130 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3888 0.4457 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2728 0.4941 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6604 0.9608 2.5427 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3048 -0.0913 2.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7348 0.3200 -0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5301 1.3917 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1738 2.4327 0.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9113 1.1369 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8447 2.1792 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1538 1.9883 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5374 0.7565 -1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6153 -0.2866 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3043 -0.1002 -0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1137 -2.0082 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7672 -2.5311 1.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0352 -2.5782 0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8292 0.0881 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2447 -1.5789 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8761 -2.1559 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6744 0.6157 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0387 1.1773 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2253 -0.8531 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0243 1.3902 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0853 0.0220 3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5557 3.1445 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8737 2.8006 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5573 0.6086 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9176 -1.2471 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6039 -0.9292 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1015 -3.3969 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 11 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 10 24 1 0 + 24 25 2 0 + 24 26 1 0 + 6 1 1 0 + 23 18 1 0 + 1 27 1 0 + 2 28 1 0 + 3 29 1 0 + 5 30 1 0 + 6 31 1 0 + 10 32 1 0 + 11 33 1 0 + 14 34 1 0 + 19 35 1 0 + 20 36 1 0 + 21 37 1 0 + 22 38 1 0 + 23 39 1 0 + 26 40 1 0 +M END diff --git a/structures_3d/YONLFQNRGZXBBF-KBPBESRZSA-N.xyz b/structures_3d/YONLFQNRGZXBBF-KBPBESRZSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c99af2ba621dbfa9ba72abe01f94691e0d191b09 --- /dev/null +++ b/structures_3d/YONLFQNRGZXBBF-KBPBESRZSA-N.xyz @@ -0,0 +1,42 @@ +40 + +C 6.787290 -0.161647 0.078870 +C 6.459371 -1.098108 -0.900778 +C 5.121828 -1.421199 -1.137567 +C 4.104839 -0.805009 -0.395812 +C 4.441393 0.132011 0.591210 +C 5.781049 0.451636 0.824865 +C 2.696497 -1.183354 -0.685918 +O 2.370292 -2.083892 -1.442185 +O 1.838339 -0.377134 -0.015088 +C 0.447067 -0.713012 -0.163634 +C -0.388831 0.445747 0.383858 +C -0.272755 0.494058 1.907694 +O 0.660361 0.960807 2.542699 +O -1.304811 -0.091309 2.551500 +O -1.734771 0.319967 -0.101417 +C -2.530104 1.391737 0.131223 +O -2.173803 2.432657 0.658841 +C -3.911310 1.136911 -0.357947 +C -4.844691 2.179240 -0.275726 +C -6.153841 1.988331 -0.721932 +C -6.537354 0.756485 -1.250484 +C -5.615317 -0.286606 -1.333097 +C -4.304347 -0.100153 -0.887833 +C 0.113712 -2.008198 0.571446 +O 0.767247 -2.531077 1.460901 +O -1.035221 -2.578174 0.152759 +H 7.829231 0.088121 0.264456 +H 7.244710 -1.578852 -1.478898 +H 4.876060 -2.155910 -1.901966 +H 3.674396 0.615738 1.192501 +H 6.038713 1.177267 1.592813 +H 0.225298 -0.853144 -1.230031 +H 0.024323 1.390221 0.003591 +H -1.085252 0.022022 3.501163 +H -4.555700 3.144474 0.136193 +H -6.873675 2.800638 -0.656375 +H -7.557310 0.608589 -1.597583 +H -5.917551 -1.247097 -1.743792 +H -3.603912 -0.929168 -0.957608 +H -1.101458 -3.396911 0.689086 diff --git a/structures_3d/YONLFQNRGZXBBF-ZIAGYGMSSA-N.pdb b/structures_3d/YONLFQNRGZXBBF-ZIAGYGMSSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..643ae5cdbabdddc2751f804dd4685af14d55c63b --- /dev/null +++ b/structures_3d/YONLFQNRGZXBBF-ZIAGYGMSSA-N.pdb @@ -0,0 +1,63 @@ +HETATM 1 C1 UNL 1 6.787 -0.162 0.079 1.00 0.00 C +HETATM 2 C2 UNL 1 6.459 -1.098 -0.901 1.00 0.00 C +HETATM 3 C3 UNL 1 5.122 -1.421 -1.138 1.00 0.00 C +HETATM 4 C4 UNL 1 4.105 -0.805 -0.396 1.00 0.00 C +HETATM 5 C5 UNL 1 4.441 0.132 0.591 1.00 0.00 C +HETATM 6 C6 UNL 1 5.781 0.452 0.825 1.00 0.00 C +HETATM 7 C7 UNL 1 2.696 -1.183 -0.686 1.00 0.00 C +HETATM 8 O1 UNL 1 2.370 -2.084 -1.442 1.00 0.00 O +HETATM 9 O2 UNL 1 1.838 -0.377 -0.015 1.00 0.00 O +HETATM 10 C8 UNL 1 0.447 -0.713 -0.164 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.389 0.446 0.384 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.273 0.494 1.908 1.00 0.00 C +HETATM 13 O3 UNL 1 0.660 0.961 2.543 1.00 0.00 O +HETATM 14 O4 UNL 1 -1.305 -0.091 2.552 1.00 0.00 O +HETATM 15 O5 UNL 1 -1.735 0.320 -0.101 1.00 0.00 O +HETATM 16 C11 UNL 1 -2.530 1.392 0.131 1.00 0.00 C +HETATM 17 O6 UNL 1 -2.174 2.433 0.659 1.00 0.00 O +HETATM 18 C12 UNL 1 -3.911 1.137 -0.358 1.00 0.00 C +HETATM 19 C13 UNL 1 -4.845 2.179 -0.276 1.00 0.00 C +HETATM 20 C14 UNL 1 -6.154 1.988 -0.722 1.00 0.00 C +HETATM 21 C15 UNL 1 -6.537 0.756 -1.250 1.00 0.00 C +HETATM 22 C16 UNL 1 -5.615 -0.287 -1.333 1.00 0.00 C +HETATM 23 C17 UNL 1 -4.304 -0.100 -0.888 1.00 0.00 C +HETATM 24 C18 UNL 1 0.114 -2.008 0.571 1.00 0.00 C +HETATM 25 O7 UNL 1 0.767 -2.531 1.461 1.00 0.00 O +HETATM 26 O8 UNL 1 -1.035 -2.578 0.153 1.00 0.00 O +HETATM 27 H1 UNL 1 7.829 0.088 0.264 1.00 0.00 H +HETATM 28 H2 UNL 1 7.245 -1.579 -1.479 1.00 0.00 H +HETATM 29 H3 UNL 1 4.876 -2.156 -1.902 1.00 0.00 H +HETATM 30 H4 UNL 1 3.674 0.616 1.193 1.00 0.00 H +HETATM 31 H5 UNL 1 6.039 1.177 1.593 1.00 0.00 H +HETATM 32 H6 UNL 1 0.225 -0.853 -1.230 1.00 0.00 H +HETATM 33 H7 UNL 1 0.024 1.390 0.004 1.00 0.00 H +HETATM 34 H8 UNL 1 -1.085 0.022 3.501 1.00 0.00 H +HETATM 35 H9 UNL 1 -4.556 3.144 0.136 1.00 0.00 H +HETATM 36 H10 UNL 1 -6.874 2.801 -0.656 1.00 0.00 H +HETATM 37 H11 UNL 1 -7.557 0.609 -1.598 1.00 0.00 H +HETATM 38 H12 UNL 1 -5.918 -1.247 -1.744 1.00 0.00 H +HETATM 39 H13 UNL 1 -3.604 -0.929 -0.958 1.00 0.00 H +HETATM 40 H14 UNL 1 -1.101 -3.397 0.689 1.00 0.00 H +CONECT 1 2 2 6 27 +CONECT 2 3 28 +CONECT 3 4 4 29 +CONECT 4 5 7 +CONECT 5 6 6 30 +CONECT 6 31 +CONECT 7 8 8 9 +CONECT 9 10 +CONECT 10 11 24 32 +CONECT 11 12 15 33 +CONECT 12 13 13 14 +CONECT 14 34 +CONECT 15 16 +CONECT 16 17 17 18 +CONECT 18 19 19 23 +CONECT 19 20 35 +CONECT 20 21 21 36 +CONECT 21 22 37 +CONECT 22 23 23 38 +CONECT 23 39 +CONECT 24 25 25 26 +CONECT 26 40 +END diff --git a/structures_3d/YONLFQNRGZXBBF-ZIAGYGMSSA-N.sdf b/structures_3d/YONLFQNRGZXBBF-ZIAGYGMSSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f539b1d9c578965c2ed9a324071158c7b699c28b --- /dev/null +++ b/structures_3d/YONLFQNRGZXBBF-ZIAGYGMSSA-N.sdf @@ -0,0 +1,86 @@ + + RDKit 3D + + 40 41 0 0 0 0 0 0 0 0999 V2000 + 6.7873 -0.1616 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4594 -1.0981 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1218 -1.4212 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1048 -0.8050 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4414 0.1320 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7810 0.4516 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6965 -1.1834 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3703 -2.0839 -1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8383 -0.3771 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4471 -0.7130 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3888 0.4457 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2728 0.4941 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6604 0.9608 2.5427 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3048 -0.0913 2.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7348 0.3200 -0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5301 1.3917 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1738 2.4327 0.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9113 1.1369 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8447 2.1792 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1538 1.9883 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5374 0.7565 -1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6153 -0.2866 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3043 -0.1002 -0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1137 -2.0082 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7672 -2.5311 1.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0352 -2.5782 0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8292 0.0881 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2447 -1.5789 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8761 -2.1559 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6744 0.6157 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0387 1.1773 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2253 -0.8531 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0243 1.3902 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0853 0.0220 3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5557 3.1445 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8737 2.8006 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5573 0.6086 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9176 -1.2471 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6039 -0.9292 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1015 -3.3969 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 11 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 10 24 1 0 + 24 25 2 0 + 24 26 1 0 + 6 1 1 0 + 23 18 1 0 + 1 27 1 0 + 2 28 1 0 + 3 29 1 0 + 5 30 1 0 + 6 31 1 0 + 10 32 1 0 + 11 33 1 0 + 14 34 1 0 + 19 35 1 0 + 20 36 1 0 + 21 37 1 0 + 22 38 1 0 + 23 39 1 0 + 26 40 1 0 +M END diff --git a/structures_3d/YONLFQNRGZXBBF-ZIAGYGMSSA-N.xyz b/structures_3d/YONLFQNRGZXBBF-ZIAGYGMSSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c99af2ba621dbfa9ba72abe01f94691e0d191b09 --- /dev/null +++ b/structures_3d/YONLFQNRGZXBBF-ZIAGYGMSSA-N.xyz @@ -0,0 +1,42 @@ +40 + +C 6.787290 -0.161647 0.078870 +C 6.459371 -1.098108 -0.900778 +C 5.121828 -1.421199 -1.137567 +C 4.104839 -0.805009 -0.395812 +C 4.441393 0.132011 0.591210 +C 5.781049 0.451636 0.824865 +C 2.696497 -1.183354 -0.685918 +O 2.370292 -2.083892 -1.442185 +O 1.838339 -0.377134 -0.015088 +C 0.447067 -0.713012 -0.163634 +C -0.388831 0.445747 0.383858 +C -0.272755 0.494058 1.907694 +O 0.660361 0.960807 2.542699 +O -1.304811 -0.091309 2.551500 +O -1.734771 0.319967 -0.101417 +C -2.530104 1.391737 0.131223 +O -2.173803 2.432657 0.658841 +C -3.911310 1.136911 -0.357947 +C -4.844691 2.179240 -0.275726 +C -6.153841 1.988331 -0.721932 +C -6.537354 0.756485 -1.250484 +C -5.615317 -0.286606 -1.333097 +C -4.304347 -0.100153 -0.887833 +C 0.113712 -2.008198 0.571446 +O 0.767247 -2.531077 1.460901 +O -1.035221 -2.578174 0.152759 +H 7.829231 0.088121 0.264456 +H 7.244710 -1.578852 -1.478898 +H 4.876060 -2.155910 -1.901966 +H 3.674396 0.615738 1.192501 +H 6.038713 1.177267 1.592813 +H 0.225298 -0.853144 -1.230031 +H 0.024323 1.390221 0.003591 +H -1.085252 0.022022 3.501163 +H -4.555700 3.144474 0.136193 +H -6.873675 2.800638 -0.656375 +H -7.557310 0.608589 -1.597583 +H -5.917551 -1.247097 -1.743792 +H -3.603912 -0.929168 -0.957608 +H -1.101458 -3.396911 0.689086 diff --git a/structures_3d/YOUGRGFIHBUKRS-UHFFFAOYSA-N.pdb b/structures_3d/YOUGRGFIHBUKRS-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..02f6af4d262e02e67004a4c880769d594e822ef6 --- /dev/null +++ b/structures_3d/YOUGRGFIHBUKRS-UHFFFAOYSA-N.pdb @@ -0,0 +1,39 @@ +HETATM 1 C1 UNL 1 -1.628 1.025 -0.942 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.556 -0.214 -0.061 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -1.291 -1.432 -0.932 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.899 -0.395 0.640 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.469 -0.060 1.024 1.00 0.00 C +HETATM 6 C5 UNL 1 0.947 0.132 0.542 1.00 0.00 C +HETATM 7 C6 UNL 1 1.457 1.421 0.313 1.00 0.00 C +HETATM 8 C7 UNL 1 2.764 1.596 -0.144 1.00 0.00 C +HETATM 9 C8 UNL 1 3.579 0.490 -0.370 1.00 0.00 C +HETATM 10 C9 UNL 1 3.092 -0.793 -0.134 1.00 0.00 C +HETATM 11 C10 UNL 1 1.785 -0.973 0.323 1.00 0.00 C +HETATM 12 H1 UNL 1 -1.761 1.901 -0.301 1.00 0.00 H +HETATM 13 H2 UNL 1 -2.482 0.917 -1.618 1.00 0.00 H +HETATM 14 H3 UNL 1 -0.707 1.103 -1.526 1.00 0.00 H +HETATM 15 H4 UNL 1 -0.382 -1.265 -1.516 1.00 0.00 H +HETATM 16 H5 UNL 1 -1.183 -2.307 -0.284 1.00 0.00 H +HETATM 17 H6 UNL 1 -2.141 -1.564 -1.608 1.00 0.00 H +HETATM 18 H7 UNL 1 -3.678 -0.505 -0.121 1.00 0.00 H +HETATM 19 H8 UNL 1 -3.092 0.489 1.255 1.00 0.00 H +HETATM 20 H9 UNL 1 -2.847 -1.293 1.263 1.00 0.00 H +HETATM 21 H10 UNL 1 -0.526 -0.955 1.658 1.00 0.00 H +HETATM 22 H11 UNL 1 -0.766 0.791 1.651 1.00 0.00 H +HETATM 23 H12 UNL 1 0.851 2.306 0.497 1.00 0.00 H +HETATM 24 H13 UNL 1 3.155 2.597 -0.315 1.00 0.00 H +HETATM 25 H14 UNL 1 4.600 0.628 -0.720 1.00 0.00 H +HETATM 26 H15 UNL 1 3.738 -1.653 -0.298 1.00 0.00 H +HETATM 27 H16 UNL 1 1.440 -1.987 0.514 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 4 5 +CONECT 3 15 16 17 +CONECT 4 18 19 20 +CONECT 5 6 21 22 +CONECT 6 7 7 11 +CONECT 7 8 23 +CONECT 8 9 9 24 +CONECT 9 10 25 +CONECT 10 11 11 26 +CONECT 11 27 +END diff --git a/structures_3d/YOUGRGFIHBUKRS-UHFFFAOYSA-N.sdf b/structures_3d/YOUGRGFIHBUKRS-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..378c256f7969773cc5b7331da843b23c3528c46c --- /dev/null +++ b/structures_3d/YOUGRGFIHBUKRS-UHFFFAOYSA-N.sdf @@ -0,0 +1,60 @@ + + RDKit 3D + + 27 27 0 0 0 0 0 0 0 0999 V2000 + -1.6276 1.0246 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5561 -0.2135 -0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2906 -1.4320 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8990 -0.3950 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4689 -0.0600 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9469 0.1323 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4566 1.4205 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7639 1.5959 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5786 0.4896 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0916 -0.7934 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7850 -0.9729 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7607 1.9007 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4816 0.9172 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7070 1.1034 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3821 -1.2646 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1834 -2.3066 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1412 -1.5640 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6777 -0.5048 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0916 0.4889 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8471 -1.2931 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5263 -0.9546 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7657 0.7911 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8509 2.3058 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1552 2.5970 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5998 0.6283 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7382 -1.6534 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4398 -1.9871 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 6 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 3 15 1 0 + 3 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 7 23 1 0 + 8 24 1 0 + 9 25 1 0 + 10 26 1 0 + 11 27 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/YOUGRGFIHBUKRS-UHFFFAOYSA-N.xyz b/structures_3d/YOUGRGFIHBUKRS-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..58a2f5e9dc07ff7ea030c50b77b0ac97cab38305 --- /dev/null +++ b/structures_3d/YOUGRGFIHBUKRS-UHFFFAOYSA-N.xyz @@ -0,0 +1,29 @@ +27 + +C -1.627604 1.024558 -0.942141 +N -1.556051 -0.213523 -0.060563 +C -1.290568 -1.432039 -0.932276 +C -2.899025 -0.394963 0.639920 +C -0.468881 -0.060006 1.024366 +C 0.946866 0.132260 0.541871 +C 1.456645 1.420547 0.312946 +C 2.763885 1.595927 -0.143741 +C 3.578589 0.489597 -0.370330 +C 3.091646 -0.793424 -0.134123 +C 1.784975 -0.972933 0.322585 +H -1.760692 1.900724 -0.300905 +H -2.481624 0.917237 -1.618239 +H -0.706960 1.103381 -1.525936 +H -0.382096 -1.264591 -1.516448 +H -1.183437 -2.306588 -0.284009 +H -2.141219 -1.564036 -1.608257 +H -3.677739 -0.504838 -0.120899 +H -3.091573 0.488856 1.255443 +H -2.847102 -1.293120 1.262570 +H -0.526253 -0.954629 1.658160 +H -0.765737 0.791117 1.651107 +H 0.850908 2.305758 0.497038 +H 3.155188 2.596955 -0.315189 +H 4.599834 0.628280 -0.719826 +H 3.738238 -1.653429 -0.298074 +H 1.439784 -1.987077 0.514325 diff --git a/structures_3d/YPGCWEMNNLXISK-SSDOTTSWSA-N.pdb b/structures_3d/YPGCWEMNNLXISK-SSDOTTSWSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..50b035347279fddd18960908aad5f8d383d9ff7c --- /dev/null +++ b/structures_3d/YPGCWEMNNLXISK-SSDOTTSWSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 1.499 -1.862 -0.141 1.00 0.00 C +HETATM 2 C2 UNL 1 1.225 -0.465 0.422 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.211 -0.032 0.190 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.724 0.135 -1.107 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.047 0.533 -1.302 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.874 0.771 -0.207 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.379 0.612 1.085 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.055 0.213 1.283 1.00 0.00 C +HETATM 9 C9 UNL 1 2.214 0.535 -0.146 1.00 0.00 C +HETATM 10 O1 UNL 1 2.714 0.525 -1.260 1.00 0.00 O +HETATM 11 O2 UNL 1 2.516 1.524 0.722 1.00 0.00 O +HETATM 12 H1 UNL 1 2.528 -2.170 0.080 1.00 0.00 H +HETATM 13 H2 UNL 1 0.821 -2.601 0.299 1.00 0.00 H +HETATM 14 H3 UNL 1 1.376 -1.900 -1.229 1.00 0.00 H +HETATM 15 H4 UNL 1 1.420 -0.524 1.502 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.095 -0.040 -1.978 1.00 0.00 H +HETATM 17 H6 UNL 1 -2.432 0.660 -2.311 1.00 0.00 H +HETATM 18 H7 UNL 1 -3.904 1.082 -0.360 1.00 0.00 H +HETATM 19 H8 UNL 1 -3.022 0.799 1.941 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.688 0.098 2.301 1.00 0.00 H +HETATM 21 H10 UNL 1 3.117 2.108 0.215 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 9 15 +CONECT 3 4 4 8 +CONECT 4 5 16 +CONECT 5 6 6 17 +CONECT 6 7 18 +CONECT 7 8 8 19 +CONECT 8 20 +CONECT 9 10 10 11 +CONECT 11 21 +END diff --git a/structures_3d/YPGCWEMNNLXISK-SSDOTTSWSA-N.sdf b/structures_3d/YPGCWEMNNLXISK-SSDOTTSWSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..23cc3179e846fceb551ef7d25fab924511e440f2 --- /dev/null +++ b/structures_3d/YPGCWEMNNLXISK-SSDOTTSWSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 1.4994 -1.8615 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2250 -0.4652 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2111 -0.0324 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7239 0.1347 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0474 0.5335 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8743 0.7710 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3785 0.6116 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0552 0.2130 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2139 0.5355 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7142 0.5250 -1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5161 1.5236 0.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5276 -2.1701 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8215 -2.6014 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3761 -1.8996 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4205 -0.5242 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0946 -0.0403 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4318 0.6599 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9042 1.0819 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0224 0.7990 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6881 0.0977 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1171 2.1082 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 2 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 3 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 4 16 1 0 + 5 17 1 0 + 6 18 1 0 + 7 19 1 0 + 8 20 1 0 + 11 21 1 0 +M END diff --git a/structures_3d/YPGCWEMNNLXISK-SSDOTTSWSA-N.xyz b/structures_3d/YPGCWEMNNLXISK-SSDOTTSWSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..09368ef6504c6c2c965bd8ccd26689055979b6bf --- /dev/null +++ b/structures_3d/YPGCWEMNNLXISK-SSDOTTSWSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C 1.499450 -1.861505 -0.140575 +C 1.225035 -0.465160 0.422281 +C -0.211122 -0.032367 0.189650 +C -0.723895 0.134735 -1.106635 +C -2.047366 0.533473 -1.302138 +C -2.874301 0.770987 -0.206752 +C -2.378517 0.611582 1.085231 +C -1.055151 0.213011 1.283368 +C 2.213946 0.535458 -0.146317 +O 2.714209 0.525046 -1.260194 +O 2.516141 1.523642 0.722405 +H 2.527573 -2.170129 0.079619 +H 0.821458 -2.601373 0.298970 +H 1.376119 -1.899632 -1.228704 +H 1.420451 -0.524246 1.501803 +H -0.094573 -0.040347 -1.977766 +H -2.431765 0.659942 -2.310962 +H -3.904234 1.081921 -0.360028 +H -3.022428 0.798973 1.940594 +H -0.688118 0.097743 2.301068 +H 3.117089 2.108245 0.215084 diff --git a/structures_3d/YPGCWEMNNLXISK-ZETCQYMHSA-N.pdb b/structures_3d/YPGCWEMNNLXISK-ZETCQYMHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..50b035347279fddd18960908aad5f8d383d9ff7c --- /dev/null +++ b/structures_3d/YPGCWEMNNLXISK-ZETCQYMHSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 1.499 -1.862 -0.141 1.00 0.00 C +HETATM 2 C2 UNL 1 1.225 -0.465 0.422 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.211 -0.032 0.190 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.724 0.135 -1.107 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.047 0.533 -1.302 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.874 0.771 -0.207 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.379 0.612 1.085 1.00 0.00 C +HETATM 8 C8 UNL 1 -1.055 0.213 1.283 1.00 0.00 C +HETATM 9 C9 UNL 1 2.214 0.535 -0.146 1.00 0.00 C +HETATM 10 O1 UNL 1 2.714 0.525 -1.260 1.00 0.00 O +HETATM 11 O2 UNL 1 2.516 1.524 0.722 1.00 0.00 O +HETATM 12 H1 UNL 1 2.528 -2.170 0.080 1.00 0.00 H +HETATM 13 H2 UNL 1 0.821 -2.601 0.299 1.00 0.00 H +HETATM 14 H3 UNL 1 1.376 -1.900 -1.229 1.00 0.00 H +HETATM 15 H4 UNL 1 1.420 -0.524 1.502 1.00 0.00 H +HETATM 16 H5 UNL 1 -0.095 -0.040 -1.978 1.00 0.00 H +HETATM 17 H6 UNL 1 -2.432 0.660 -2.311 1.00 0.00 H +HETATM 18 H7 UNL 1 -3.904 1.082 -0.360 1.00 0.00 H +HETATM 19 H8 UNL 1 -3.022 0.799 1.941 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.688 0.098 2.301 1.00 0.00 H +HETATM 21 H10 UNL 1 3.117 2.108 0.215 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 9 15 +CONECT 3 4 4 8 +CONECT 4 5 16 +CONECT 5 6 6 17 +CONECT 6 7 18 +CONECT 7 8 8 19 +CONECT 8 20 +CONECT 9 10 10 11 +CONECT 11 21 +END diff --git a/structures_3d/YPGCWEMNNLXISK-ZETCQYMHSA-N.sdf b/structures_3d/YPGCWEMNNLXISK-ZETCQYMHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..23cc3179e846fceb551ef7d25fab924511e440f2 --- /dev/null +++ b/structures_3d/YPGCWEMNNLXISK-ZETCQYMHSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 1.4994 -1.8615 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2250 -0.4652 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2111 -0.0324 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7239 0.1347 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0474 0.5335 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8743 0.7710 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3785 0.6116 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0552 0.2130 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2139 0.5355 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7142 0.5250 -1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5161 1.5236 0.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5276 -2.1701 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8215 -2.6014 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3761 -1.8996 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4205 -0.5242 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0946 -0.0403 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4318 0.6599 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9042 1.0819 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0224 0.7990 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6881 0.0977 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1171 2.1082 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 2 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 3 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 4 16 1 0 + 5 17 1 0 + 6 18 1 0 + 7 19 1 0 + 8 20 1 0 + 11 21 1 0 +M END diff --git a/structures_3d/YPGCWEMNNLXISK-ZETCQYMHSA-N.xyz b/structures_3d/YPGCWEMNNLXISK-ZETCQYMHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..09368ef6504c6c2c965bd8ccd26689055979b6bf --- /dev/null +++ b/structures_3d/YPGCWEMNNLXISK-ZETCQYMHSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C 1.499450 -1.861505 -0.140575 +C 1.225035 -0.465160 0.422281 +C -0.211122 -0.032367 0.189650 +C -0.723895 0.134735 -1.106635 +C -2.047366 0.533473 -1.302138 +C -2.874301 0.770987 -0.206752 +C -2.378517 0.611582 1.085231 +C -1.055151 0.213011 1.283368 +C 2.213946 0.535458 -0.146317 +O 2.714209 0.525046 -1.260194 +O 2.516141 1.523642 0.722405 +H 2.527573 -2.170129 0.079619 +H 0.821458 -2.601373 0.298970 +H 1.376119 -1.899632 -1.228704 +H 1.420451 -0.524246 1.501803 +H -0.094573 -0.040347 -1.977766 +H -2.431765 0.659942 -2.310962 +H -3.904234 1.081921 -0.360028 +H -3.022428 0.798973 1.940594 +H -0.688118 0.097743 2.301068 +H 3.117089 2.108245 0.215084 diff --git a/structures_3d/YPHJRIPMMFHJQN-UHFFFAOYSA-N.pdb b/structures_3d/YPHJRIPMMFHJQN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fdc4711f27dc8d65710b5005c7dbdd584222e60e --- /dev/null +++ b/structures_3d/YPHJRIPMMFHJQN-UHFFFAOYSA-N.pdb @@ -0,0 +1,103 @@ +HETATM 1 N1 UNL 1 9.096 -2.434 0.446 1.00 0.00 N +HETATM 2 C1 UNL 1 8.086 -2.262 1.486 1.00 0.00 C +HETATM 3 C2 UNL 1 7.422 -0.886 1.423 1.00 0.00 C +HETATM 4 C3 UNL 1 6.684 -0.558 0.119 1.00 0.00 C +HETATM 5 C4 UNL 1 5.581 -1.544 -0.292 1.00 0.00 C +HETATM 6 C5 UNL 1 4.472 -1.739 0.752 1.00 0.00 C +HETATM 7 C6 UNL 1 3.756 -0.412 1.085 1.00 0.00 C +HETATM 8 O1 UNL 1 3.916 0.164 2.158 1.00 0.00 O +HETATM 9 N2 UNL 1 2.965 0.095 0.072 1.00 0.00 N +HETATM 10 C7 UNL 1 2.039 1.194 0.348 1.00 0.00 C +HETATM 11 C8 UNL 1 0.621 0.601 0.515 1.00 0.00 C +HETATM 12 O2 UNL 1 0.381 -0.592 0.325 1.00 0.00 O +HETATM 13 N3 UNL 1 -0.333 1.511 0.924 1.00 0.00 N +HETATM 14 C9 UNL 1 -1.754 1.129 1.015 1.00 0.00 C +HETATM 15 C10 UNL 1 -2.430 1.529 -0.310 1.00 0.00 C +HETATM 16 O3 UNL 1 -2.075 2.518 -0.952 1.00 0.00 O +HETATM 17 N4 UNL 1 -3.462 0.712 -0.713 1.00 0.00 N +HETATM 18 C11 UNL 1 -4.265 1.031 -1.896 1.00 0.00 C +HETATM 19 C12 UNL 1 -5.420 2.005 -1.622 1.00 0.00 C +HETATM 20 O4 UNL 1 -6.250 2.384 -2.436 1.00 0.00 O +HETATM 21 O5 UNL 1 -5.483 2.457 -0.351 1.00 0.00 O +HETATM 22 C13 UNL 1 -4.756 -0.242 -2.608 1.00 0.00 C +HETATM 23 C14 UNL 1 -5.356 -1.347 -1.725 1.00 0.00 C +HETATM 24 C15 UNL 1 -6.632 -0.946 -0.979 1.00 0.00 C +HETATM 25 C16 UNL 1 -7.175 -2.081 -0.109 1.00 0.00 C +HETATM 26 N5 UNL 1 -6.288 -2.325 1.028 1.00 0.00 N +HETATM 27 C17 UNL 1 -2.406 1.859 2.208 1.00 0.00 C +HETATM 28 O6 UNL 1 -1.559 1.740 3.366 1.00 0.00 O +HETATM 29 C18 UNL 1 -3.759 1.285 2.605 1.00 0.00 C +HETATM 30 C19 UNL 1 2.104 2.288 -0.731 1.00 0.00 C +HETATM 31 O7 UNL 1 1.419 3.462 -0.272 1.00 0.00 O +HETATM 32 C20 UNL 1 1.515 1.877 -2.075 1.00 0.00 C +HETATM 33 N6 UNL 1 3.502 -2.741 0.256 1.00 0.00 N +HETATM 34 H1 UNL 1 9.557 -3.335 0.573 1.00 0.00 H +HETATM 35 H2 UNL 1 8.642 -2.481 -0.464 1.00 0.00 H +HETATM 36 H3 UNL 1 7.340 -3.060 1.412 1.00 0.00 H +HETATM 37 H4 UNL 1 8.571 -2.372 2.464 1.00 0.00 H +HETATM 38 H5 UNL 1 6.728 -0.794 2.267 1.00 0.00 H +HETATM 39 H6 UNL 1 8.187 -0.115 1.584 1.00 0.00 H +HETATM 40 H7 UNL 1 6.254 0.447 0.212 1.00 0.00 H +HETATM 41 H8 UNL 1 7.410 -0.491 -0.701 1.00 0.00 H +HETATM 42 H9 UNL 1 6.036 -2.514 -0.527 1.00 0.00 H +HETATM 43 H10 UNL 1 5.147 -1.180 -1.232 1.00 0.00 H +HETATM 44 H11 UNL 1 4.885 -2.132 1.687 1.00 0.00 H +HETATM 45 H12 UNL 1 2.616 -0.597 -0.582 1.00 0.00 H +HETATM 46 H13 UNL 1 2.289 1.647 1.316 1.00 0.00 H +HETATM 47 H14 UNL 1 -0.159 2.473 0.616 1.00 0.00 H +HETATM 48 H15 UNL 1 -1.815 0.043 1.152 1.00 0.00 H +HETATM 49 H16 UNL 1 -3.871 0.089 -0.026 1.00 0.00 H +HETATM 50 H17 UNL 1 -3.614 1.572 -2.596 1.00 0.00 H +HETATM 51 H18 UNL 1 -6.226 3.098 -0.370 1.00 0.00 H +HETATM 52 H19 UNL 1 -3.896 -0.684 -3.128 1.00 0.00 H +HETATM 53 H20 UNL 1 -5.477 0.020 -3.392 1.00 0.00 H +HETATM 54 H21 UNL 1 -5.587 -2.201 -2.377 1.00 0.00 H +HETATM 55 H22 UNL 1 -4.595 -1.707 -1.023 1.00 0.00 H +HETATM 56 H23 UNL 1 -7.401 -0.657 -1.708 1.00 0.00 H +HETATM 57 H24 UNL 1 -6.452 -0.075 -0.342 1.00 0.00 H +HETATM 58 H25 UNL 1 -8.172 -1.818 0.265 1.00 0.00 H +HETATM 59 H26 UNL 1 -7.274 -2.997 -0.703 1.00 0.00 H +HETATM 60 H27 UNL 1 -6.398 -1.569 1.704 1.00 0.00 H +HETATM 61 H28 UNL 1 -6.605 -3.165 1.518 1.00 0.00 H +HETATM 62 H29 UNL 1 -2.511 2.931 1.996 1.00 0.00 H +HETATM 63 H30 UNL 1 -0.639 1.779 3.036 1.00 0.00 H +HETATM 64 H31 UNL 1 -4.131 1.785 3.507 1.00 0.00 H +HETATM 65 H32 UNL 1 -4.505 1.403 1.817 1.00 0.00 H +HETATM 66 H33 UNL 1 -3.677 0.222 2.853 1.00 0.00 H +HETATM 67 H34 UNL 1 3.153 2.571 -0.892 1.00 0.00 H +HETATM 68 H35 UNL 1 2.084 4.037 0.153 1.00 0.00 H +HETATM 69 H36 UNL 1 2.008 0.984 -2.474 1.00 0.00 H +HETATM 70 H37 UNL 1 0.438 1.688 -2.007 1.00 0.00 H +HETATM 71 H38 UNL 1 1.637 2.690 -2.800 1.00 0.00 H +HETATM 72 H39 UNL 1 3.199 -2.537 -0.692 1.00 0.00 H +HETATM 73 H40 UNL 1 2.668 -2.731 0.849 1.00 0.00 H +CONECT 1 2 34 35 +CONECT 2 3 36 37 +CONECT 3 4 38 39 +CONECT 4 5 40 41 +CONECT 5 6 42 43 +CONECT 6 7 33 44 +CONECT 7 8 8 9 +CONECT 9 10 45 +CONECT 10 11 30 46 +CONECT 11 12 12 13 +CONECT 13 14 47 +CONECT 14 15 27 48 +CONECT 15 16 16 17 +CONECT 17 18 49 +CONECT 18 19 22 50 +CONECT 19 20 20 21 +CONECT 21 51 +CONECT 22 23 52 53 +CONECT 23 24 54 55 +CONECT 24 25 56 57 +CONECT 25 26 58 59 +CONECT 26 60 61 +CONECT 27 28 29 62 +CONECT 28 63 +CONECT 29 64 65 66 +CONECT 30 31 32 67 +CONECT 31 68 +CONECT 32 69 70 71 +CONECT 33 72 73 +END diff --git a/structures_3d/YPHJRIPMMFHJQN-UHFFFAOYSA-N.sdf b/structures_3d/YPHJRIPMMFHJQN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..88e46772abdf3e95032a17a678bdce6851d9135b --- /dev/null +++ b/structures_3d/YPHJRIPMMFHJQN-UHFFFAOYSA-N.sdf @@ -0,0 +1,150 @@ + + RDKit 3D + + 73 72 0 0 0 0 0 0 0 0999 V2000 + 9.0955 -2.4341 0.4463 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0862 -2.2624 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4220 -0.8856 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6841 -0.5583 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5806 -1.5436 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4717 -1.7395 0.7524 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.7558 -0.4125 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9164 0.1644 2.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9646 0.0947 0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0388 1.1943 0.3483 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6213 0.6013 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3808 -0.5920 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3331 1.5108 0.9236 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7545 1.1286 1.0149 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.4297 1.5294 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0751 2.5176 -0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4619 0.7124 -0.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2645 1.0308 -1.8963 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.4198 2.0053 -1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2496 2.3836 -2.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4834 2.4568 -0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7563 -0.2417 -2.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3558 -1.3469 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6322 -0.9458 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1747 -2.0813 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2882 -2.3247 1.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4060 1.8590 2.2078 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5586 1.7400 3.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7593 1.2854 2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1042 2.2880 -0.7313 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4188 3.4616 -0.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5149 1.8771 -2.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5021 -2.7405 0.2558 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5567 -3.3347 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6419 -2.4815 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3398 -3.0601 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5707 -2.3718 2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7279 -0.7936 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1872 -0.1146 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2544 0.4471 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4104 -0.4913 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0358 -2.5138 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1467 -1.1797 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8853 -2.1320 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6161 -0.5968 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2886 1.6468 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1590 2.4726 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8145 0.0430 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8711 0.0894 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6135 1.5724 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2258 3.0983 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8957 -0.6843 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4773 0.0205 -3.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5870 -2.2013 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5948 -1.7069 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4013 -0.6568 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4516 -0.0748 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1719 -1.8179 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2743 -2.9970 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3982 -1.5694 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6047 -3.1652 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5107 2.9305 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6385 1.7790 3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1314 1.7849 3.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5045 1.4025 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6769 0.2218 2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1528 2.5710 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0836 4.0371 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0079 0.9843 -2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4385 1.6884 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6365 2.6901 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1994 -2.5372 -0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6683 -2.7310 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 18 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 14 27 1 0 + 27 28 1 0 + 27 29 1 0 + 10 30 1 0 + 30 31 1 0 + 30 32 1 0 + 6 33 1 0 + 1 34 1 0 + 1 35 1 0 + 2 36 1 0 + 2 37 1 0 + 3 38 1 0 + 3 39 1 0 + 4 40 1 0 + 4 41 1 0 + 5 42 1 0 + 5 43 1 0 + 6 44 1 1 + 9 45 1 0 + 10 46 1 1 + 13 47 1 0 + 14 48 1 1 + 17 49 1 0 + 18 50 1 6 + 21 51 1 0 + 22 52 1 0 + 22 53 1 0 + 23 54 1 0 + 23 55 1 0 + 24 56 1 0 + 24 57 1 0 + 25 58 1 0 + 25 59 1 0 + 26 60 1 0 + 26 61 1 0 + 27 62 1 6 + 28 63 1 0 + 29 64 1 0 + 29 65 1 0 + 29 66 1 0 + 30 67 1 6 + 31 68 1 0 + 32 69 1 0 + 32 70 1 0 + 32 71 1 0 + 33 72 1 0 + 33 73 1 0 +M END diff --git a/structures_3d/YPHJRIPMMFHJQN-UHFFFAOYSA-N.xyz b/structures_3d/YPHJRIPMMFHJQN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..12ddd325b9341843f2ad555f5afce0e7e0c59845 --- /dev/null +++ b/structures_3d/YPHJRIPMMFHJQN-UHFFFAOYSA-N.xyz @@ -0,0 +1,75 @@ +73 + +N 9.095518 -2.434112 0.446291 +C 8.086210 -2.262405 1.486085 +C 7.421951 -0.885648 1.423033 +C 6.684107 -0.558314 0.119095 +C 5.580553 -1.543571 -0.291661 +C 4.471696 -1.739468 0.752424 +C 3.755823 -0.412456 1.084732 +O 3.916377 0.164425 2.157758 +N 2.964610 0.094660 0.071999 +C 2.038760 1.194257 0.348273 +C 0.621262 0.601334 0.514745 +O 0.380762 -0.592014 0.324689 +N -0.333140 1.510824 0.923562 +C -1.754481 1.128613 1.014865 +C -2.429743 1.529448 -0.310249 +O -2.075095 2.517610 -0.951989 +N -3.461941 0.712387 -0.713010 +C -4.264546 1.030775 -1.896323 +C -5.419839 2.005253 -1.622146 +O -6.249575 2.383562 -2.436293 +O -5.483413 2.456804 -0.351107 +C -4.756343 -0.241686 -2.607838 +C -5.355755 -1.346895 -1.725480 +C -6.632232 -0.945823 -0.979157 +C -7.174702 -2.081342 -0.109101 +N -6.288170 -2.324691 1.028368 +C -2.406018 1.858984 2.207795 +O -1.558648 1.740027 3.366228 +C -3.759287 1.285386 2.605031 +C 2.104199 2.287971 -0.731278 +O 1.418755 3.461577 -0.272100 +C 1.514937 1.877092 -2.075364 +N 3.502130 -2.740535 0.255758 +H 9.556657 -3.334738 0.573134 +H 8.641875 -2.481496 -0.464430 +H 7.339759 -3.060129 1.411676 +H 8.570727 -2.371753 2.463568 +H 6.727860 -0.793564 2.266845 +H 8.187200 -0.114627 1.584279 +H 6.254360 0.447150 0.212500 +H 7.410408 -0.491308 -0.701175 +H 6.035780 -2.513782 -0.526852 +H 5.146729 -1.179714 -1.232489 +H 4.885274 -2.131974 1.687000 +H 2.616099 -0.596804 -0.581672 +H 2.288627 1.646770 1.315664 +H -0.159007 2.472645 0.615854 +H -1.814541 0.043003 1.152025 +H -3.871141 0.089441 -0.025909 +H -3.613544 1.572367 -2.596087 +H -6.225820 3.098271 -0.370447 +H -3.895726 -0.684338 -3.127838 +H -5.477297 0.020470 -3.391838 +H -5.586991 -2.201296 -2.376830 +H -4.594833 -1.706892 -1.022671 +H -7.401325 -0.656791 -1.707926 +H -6.451626 -0.074838 -0.341599 +H -8.171935 -1.817851 0.264501 +H -7.274322 -2.996978 -0.703038 +H -6.398172 -1.569417 1.703768 +H -6.604734 -3.165217 1.518111 +H -2.510658 2.930545 1.996243 +H -0.638511 1.779012 3.036391 +H -4.131377 1.784911 3.507103 +H -4.504521 1.402506 1.817436 +H -3.676897 0.221764 2.853372 +H 3.152836 2.571002 -0.892364 +H 2.083553 4.037056 0.152700 +H 2.007863 0.984306 -2.474306 +H 0.438488 1.688379 -2.007371 +H 1.636524 2.690101 -2.799655 +H 3.199362 -2.537203 -0.691578 +H 2.668275 -2.731013 0.848788 diff --git a/structures_3d/YPWFISCTZQNZAU-UHFFFAOYSA-N.pdb b/structures_3d/YPWFISCTZQNZAU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef1bdea68964d873e7861a463c9a9eff54218616 --- /dev/null +++ b/structures_3d/YPWFISCTZQNZAU-UHFFFAOYSA-N.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 UNL 1 -0.184 -1.108 0.397 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.358 -0.288 -0.134 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.174 1.212 0.057 1.00 0.00 C +HETATM 4 S1 UNL 1 0.295 1.829 -0.812 1.00 0.00 S +HETATM 5 C4 UNL 1 1.530 0.705 -0.100 1.00 0.00 C +HETATM 6 C5 UNL 1 1.138 -0.756 -0.279 1.00 0.00 C +HETATM 7 H1 UNL 1 -0.393 -2.173 0.242 1.00 0.00 H +HETATM 8 H2 UNL 1 -0.093 -0.959 1.480 1.00 0.00 H +HETATM 9 H3 UNL 1 -2.269 -0.600 0.390 1.00 0.00 H +HETATM 10 H4 UNL 1 -1.518 -0.516 -1.195 1.00 0.00 H +HETATM 11 H5 UNL 1 -2.048 1.744 -0.330 1.00 0.00 H +HETATM 12 H6 UNL 1 -1.085 1.459 1.121 1.00 0.00 H +HETATM 13 H7 UNL 1 1.657 0.946 0.961 1.00 0.00 H +HETATM 14 H8 UNL 1 2.489 0.894 -0.595 1.00 0.00 H +HETATM 15 H9 UNL 1 1.085 -1.003 -1.347 1.00 0.00 H +HETATM 16 H10 UNL 1 1.928 -1.387 0.145 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 9 10 +CONECT 3 4 11 12 +CONECT 4 5 +CONECT 5 6 13 14 +CONECT 6 15 16 +END diff --git a/structures_3d/YPWFISCTZQNZAU-UHFFFAOYSA-N.sdf b/structures_3d/YPWFISCTZQNZAU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e7b5c8e3c9d834e61387f8cb442b754c5b9092bd --- /dev/null +++ b/structures_3d/YPWFISCTZQNZAU-UHFFFAOYSA-N.sdf @@ -0,0 +1,37 @@ + + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -0.1843 -1.1077 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3578 -0.2882 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1739 1.2117 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2953 1.8292 -0.8125 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5305 0.7051 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1382 -0.7557 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3929 -2.1728 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0934 -0.9591 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2694 -0.6004 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5179 -0.5156 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0483 1.7440 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0852 1.4593 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6570 0.9457 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4885 0.8943 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0853 -1.0032 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9284 -1.3867 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 1 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 11 1 0 + 3 12 1 0 + 5 13 1 0 + 5 14 1 0 + 6 15 1 0 + 6 16 1 0 +M END diff --git a/structures_3d/YPWFISCTZQNZAU-UHFFFAOYSA-N.xyz b/structures_3d/YPWFISCTZQNZAU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bad6650db05a11c11e02f78e00b6a98e3a7c1507 --- /dev/null +++ b/structures_3d/YPWFISCTZQNZAU-UHFFFAOYSA-N.xyz @@ -0,0 +1,18 @@ +16 + +C -0.184342 -1.107739 0.397073 +C -1.357815 -0.288152 -0.133622 +C -1.173939 1.211692 0.057395 +S 0.295268 1.829219 -0.812451 +C 1.530479 0.705132 -0.100256 +C 1.138235 -0.755683 -0.279128 +H -0.392898 -2.172805 0.241660 +H -0.093357 -0.959080 1.480198 +H -2.269391 -0.600441 0.390108 +H -1.517950 -0.515570 -1.195275 +H -2.048294 1.744039 -0.330394 +H -1.085231 1.459342 1.120520 +H 1.657036 0.945692 0.960662 +H 2.488533 0.894252 -0.594864 +H 1.085274 -1.003175 -1.347029 +H 1.928394 -1.386723 0.145401 diff --git a/structures_3d/YQAOKMOOBMHOKV-UHFFFAOYSA-N.pdb b/structures_3d/YQAOKMOOBMHOKV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bd0e478637d4273fb7d10155e69330def25e6e52 --- /dev/null +++ b/structures_3d/YQAOKMOOBMHOKV-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 BR1 UNL 1 3.417 -1.024 0.982 1.00 0.00 BR +HETATM 2 C1 UNL 1 1.829 -0.254 0.293 1.00 0.00 C +HETATM 3 C2 UNL 1 1.978 1.178 -0.134 1.00 0.00 C +HETATM 4 C3 UNL 1 0.754 1.724 -0.043 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.136 0.609 0.407 1.00 0.00 C +HETATM 6 O1 UNL 1 0.785 -0.106 1.280 1.00 0.00 O +HETATM 7 C5 UNL 1 -1.518 0.796 1.008 1.00 0.00 C +HETATM 8 N1 UNL 1 -2.378 -0.244 0.377 1.00 0.00 N +HETATM 9 C6 UNL 1 -1.453 -1.252 -0.177 1.00 0.00 C +HETATM 10 C7 UNL 1 -0.302 -0.423 -0.717 1.00 0.00 C +HETATM 11 C8 UNL 1 1.088 -1.092 -0.753 1.00 0.00 C +HETATM 12 H1 UNL 1 2.882 1.660 -0.471 1.00 0.00 H +HETATM 13 H2 UNL 1 0.462 2.729 -0.299 1.00 0.00 H +HETATM 14 H3 UNL 1 -1.511 0.650 2.093 1.00 0.00 H +HETATM 15 H4 UNL 1 -1.935 1.784 0.785 1.00 0.00 H +HETATM 16 H5 UNL 1 -2.888 0.188 -0.396 1.00 0.00 H +HETATM 17 H6 UNL 1 -1.936 -1.843 -0.961 1.00 0.00 H +HETATM 18 H7 UNL 1 -1.141 -1.939 0.618 1.00 0.00 H +HETATM 19 H8 UNL 1 -0.568 0.038 -1.677 1.00 0.00 H +HETATM 20 H9 UNL 1 1.018 -2.149 -0.472 1.00 0.00 H +HETATM 21 H10 UNL 1 1.551 -1.029 -1.744 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 6 11 +CONECT 3 4 4 12 +CONECT 4 5 13 +CONECT 5 6 7 10 +CONECT 7 8 14 15 +CONECT 8 9 16 +CONECT 9 10 17 18 +CONECT 10 11 19 +CONECT 11 20 21 +END diff --git a/structures_3d/YQAOKMOOBMHOKV-UHFFFAOYSA-N.sdf b/structures_3d/YQAOKMOOBMHOKV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..57e8552cfdcaf2d753b57e8f61fac6521612e2cb --- /dev/null +++ b/structures_3d/YQAOKMOOBMHOKV-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 3.4170 -1.0242 0.9825 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8294 -0.2543 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9785 1.1776 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7545 1.7242 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1356 0.6087 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7849 -0.1064 1.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5179 0.7964 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3781 -0.2435 0.3766 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4531 -1.2516 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3017 -0.4228 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0878 -1.0922 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8822 1.6597 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4617 2.7292 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5114 0.6501 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9354 1.7835 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8877 0.1877 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9356 -1.8428 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1405 -1.9388 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5684 0.0381 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0184 -2.1491 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5511 -1.0295 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 2 1 0 + 6 2 1 0 + 10 5 1 0 + 3 12 1 0 + 4 13 1 0 + 7 14 1 0 + 7 15 1 0 + 8 16 1 0 + 9 17 1 0 + 9 18 1 0 + 10 19 1 0 + 11 20 1 0 + 11 21 1 0 +M END diff --git a/structures_3d/YQAOKMOOBMHOKV-UHFFFAOYSA-N.xyz b/structures_3d/YQAOKMOOBMHOKV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..30bd2c77182bf36b98de41e6c8a076d71d29a015 --- /dev/null +++ b/structures_3d/YQAOKMOOBMHOKV-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +Br 3.417012 -1.024209 0.982450 +C 1.829386 -0.254339 0.293324 +C 1.978482 1.177612 -0.134380 +C 0.754456 1.724198 -0.042753 +C -0.135569 0.608745 0.406521 +O 0.784927 -0.106398 1.280242 +C -1.517897 0.796421 1.007894 +N -2.378119 -0.243537 0.376608 +C -1.453133 -1.251609 -0.176782 +C -0.301747 -0.422832 -0.717034 +C 1.087832 -1.092205 -0.753298 +H 2.882209 1.659679 -0.470817 +H 0.461714 2.729181 -0.298757 +H -1.511396 0.650121 2.092722 +H -1.935447 1.783534 0.785103 +H -2.887669 0.187717 -0.395847 +H -1.935638 -1.842794 -0.961017 +H -1.140504 -1.938790 0.618236 +H -0.568397 0.038099 -1.676771 +H 1.018352 -2.149097 -0.471801 +H 1.551146 -1.029496 -1.743842 diff --git a/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-N.pdb b/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f23a58f52ee4976a438c5b6a7fb794fa8d6eff38 --- /dev/null +++ b/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-N.pdb @@ -0,0 +1,49 @@ +HETATM 1 N1 UNL 1 5.772 -0.443 0.536 1.00 0.00 N +HETATM 2 C1 UNL 1 4.561 -1.250 0.437 1.00 0.00 C +HETATM 3 C2 UNL 1 3.423 -0.512 -0.272 1.00 0.00 C +HETATM 4 C3 UNL 1 2.891 0.689 0.516 1.00 0.00 C +HETATM 5 C4 UNL 1 1.765 1.441 -0.203 1.00 0.00 C +HETATM 6 C5 UNL 1 0.508 0.627 -0.531 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.176 0.039 0.706 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.440 -0.762 0.376 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.587 0.098 -0.160 1.00 0.00 C +HETATM 10 C9 UNL 1 -3.857 -0.737 -0.357 1.00 0.00 C +HETATM 11 C10 UNL 1 -5.014 0.063 -0.958 1.00 0.00 C +HETATM 12 N2 UNL 1 -5.455 1.133 -0.072 1.00 0.00 N +HETATM 13 H1 UNL 1 6.500 -0.985 0.999 1.00 0.00 H +HETATM 14 H2 UNL 1 5.603 0.365 1.132 1.00 0.00 H +HETATM 15 H3 UNL 1 4.244 -1.561 1.438 1.00 0.00 H +HETATM 16 H4 UNL 1 4.798 -2.159 -0.127 1.00 0.00 H +HETATM 17 H5 UNL 1 2.613 -1.232 -0.432 1.00 0.00 H +HETATM 18 H6 UNL 1 3.755 -0.185 -1.265 1.00 0.00 H +HETATM 19 H7 UNL 1 3.703 1.405 0.691 1.00 0.00 H +HETATM 20 H8 UNL 1 2.552 0.363 1.506 1.00 0.00 H +HETATM 21 H9 UNL 1 2.161 1.855 -1.139 1.00 0.00 H +HETATM 22 H10 UNL 1 1.477 2.302 0.414 1.00 0.00 H +HETATM 23 H11 UNL 1 0.752 -0.173 -1.238 1.00 0.00 H +HETATM 24 H12 UNL 1 -0.186 1.296 -1.052 1.00 0.00 H +HETATM 25 H13 UNL 1 0.517 -0.636 1.220 1.00 0.00 H +HETATM 26 H14 UNL 1 -0.422 0.842 1.412 1.00 0.00 H +HETATM 27 H15 UNL 1 -1.197 -1.551 -0.346 1.00 0.00 H +HETATM 28 H16 UNL 1 -1.772 -1.265 1.293 1.00 0.00 H +HETATM 29 H17 UNL 1 -2.782 0.919 0.540 1.00 0.00 H +HETATM 30 H18 UNL 1 -2.304 0.546 -1.119 1.00 0.00 H +HETATM 31 H19 UNL 1 -4.166 -1.172 0.602 1.00 0.00 H +HETATM 32 H20 UNL 1 -3.635 -1.577 -1.027 1.00 0.00 H +HETATM 33 H21 UNL 1 -5.856 -0.611 -1.150 1.00 0.00 H +HETATM 34 H22 UNL 1 -4.713 0.492 -1.920 1.00 0.00 H +HETATM 35 H23 UNL 1 -6.266 1.597 -0.478 1.00 0.00 H +HETATM 36 H24 UNL 1 -5.765 0.738 0.815 1.00 0.00 H +CONECT 1 2 13 14 +CONECT 2 3 15 16 +CONECT 3 4 17 18 +CONECT 4 5 19 20 +CONECT 5 6 21 22 +CONECT 6 7 23 24 +CONECT 7 8 25 26 +CONECT 8 9 27 28 +CONECT 9 10 29 30 +CONECT 10 11 31 32 +CONECT 11 12 33 34 +CONECT 12 35 36 +END diff --git a/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-N.sdf b/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9fb83dcd0515797e30c3388f0e9c222f8c8ef952 --- /dev/null +++ b/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-N.sdf @@ -0,0 +1,76 @@ + + RDKit 3D + + 36 35 0 0 0 0 0 0 0 0999 V2000 + 5.7720 -0.4432 0.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5615 -1.2497 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4227 -0.5116 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8905 0.6893 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7653 1.4413 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5084 0.6275 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1761 0.0394 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4399 -0.7623 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5869 0.0980 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8571 -0.7370 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0142 0.0631 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4550 1.1332 -0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5002 -0.9855 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6027 0.3652 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2443 -1.5614 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7976 -2.1585 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6127 -1.2324 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7549 -0.1846 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7025 1.4050 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5521 0.3634 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1611 1.8550 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4768 2.3016 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7519 -0.1732 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1860 1.2963 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5169 -0.6357 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4220 0.8417 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1973 -1.5513 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7717 -1.2652 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7817 0.9187 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3041 0.5463 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1664 -1.1723 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6347 -1.5772 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8565 -0.6108 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7129 0.4923 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2663 1.5968 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7653 0.7381 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 4 20 1 0 + 5 21 1 0 + 5 22 1 0 + 6 23 1 0 + 6 24 1 0 + 7 25 1 0 + 7 26 1 0 + 8 27 1 0 + 8 28 1 0 + 9 29 1 0 + 9 30 1 0 + 10 31 1 0 + 10 32 1 0 + 11 33 1 0 + 11 34 1 0 + 12 35 1 0 + 12 36 1 0 +M END diff --git a/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-N.xyz b/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2d6703f6ef5eddfe26cc9a5c7cc8bde4839ab596 --- /dev/null +++ b/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-N.xyz @@ -0,0 +1,38 @@ +36 + +N 5.771972 -0.443229 0.535957 +C 4.561455 -1.249673 0.436882 +C 3.422701 -0.511627 -0.272034 +C 2.890519 0.689261 0.516331 +C 1.765341 1.441344 -0.203267 +C 0.508418 0.627468 -0.530740 +C -0.176092 0.039436 0.705549 +C -1.439860 -0.762347 0.376451 +C -2.586865 0.098010 -0.160272 +C -3.857101 -0.736967 -0.357105 +C -5.014171 0.063081 -0.958112 +N -5.455027 1.133188 -0.071656 +H 6.500228 -0.985478 0.999176 +H 5.602664 0.365167 1.132288 +H 4.244259 -1.561406 1.438196 +H 4.797576 -2.158548 -0.127329 +H 2.612689 -1.232404 -0.431828 +H 3.754930 -0.184622 -1.265268 +H 3.702530 1.404952 0.690569 +H 2.552134 0.363401 1.506351 +H 2.161090 1.854968 -1.139434 +H 1.476822 2.301637 0.413800 +H 0.751899 -0.173177 -1.238120 +H -0.186048 1.296272 -1.051805 +H 0.516901 -0.635698 1.220176 +H -0.422045 0.841652 1.411568 +H -1.197288 -1.551321 -0.345814 +H -1.771747 -1.265230 1.293456 +H -2.781668 0.918685 0.539741 +H -2.304071 0.546290 -1.118970 +H -4.166396 -1.172296 0.601566 +H -3.634673 -1.577206 -1.026629 +H -5.856498 -0.610765 -1.149695 +H -4.712949 0.492266 -1.919766 +H -6.266339 1.596809 -0.478352 +H -5.765291 0.738108 0.815064 diff --git a/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-P.pdb b/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-P.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a1cf5619d0d4d5eb807907b4d07288ee7427e2ff --- /dev/null +++ b/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-P.pdb @@ -0,0 +1,51 @@ +HETATM 1 N1 UNL 1 5.692 0.322 0.423 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 4.936 -0.713 -0.318 1.00 0.00 C +HETATM 3 C2 UNL 1 3.642 -0.139 -0.889 1.00 0.00 C +HETATM 4 C3 UNL 1 2.605 0.231 0.179 1.00 0.00 C +HETATM 5 C4 UNL 1 1.298 0.720 -0.460 1.00 0.00 C +HETATM 6 C5 UNL 1 0.270 1.227 0.562 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.341 0.147 1.461 1.00 0.00 C +HETATM 8 C7 UNL 1 -1.347 -0.781 0.768 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.710 -0.117 0.522 1.00 0.00 C +HETATM 10 C9 UNL 1 -3.721 -1.122 -0.045 1.00 0.00 C +HETATM 11 C10 UNL 1 -5.158 -0.607 -0.067 1.00 0.00 C +HETATM 12 N2 UNL 1 -5.303 0.527 -1.008 1.00 0.00 N1+ +HETATM 13 H1 UNL 1 6.596 -0.050 0.748 1.00 0.00 H +HETATM 14 H2 UNL 1 5.904 1.139 -0.166 1.00 0.00 H +HETATM 15 H3 UNL 1 5.192 0.656 1.257 1.00 0.00 H +HETATM 16 H4 UNL 1 4.750 -1.537 0.377 1.00 0.00 H +HETATM 17 H5 UNL 1 5.593 -1.059 -1.122 1.00 0.00 H +HETATM 18 H6 UNL 1 3.867 0.740 -1.506 1.00 0.00 H +HETATM 19 H7 UNL 1 3.204 -0.890 -1.558 1.00 0.00 H +HETATM 20 H8 UNL 1 2.410 -0.646 0.806 1.00 0.00 H +HETATM 21 H9 UNL 1 3.005 1.016 0.830 1.00 0.00 H +HETATM 22 H10 UNL 1 0.863 -0.073 -1.077 1.00 0.00 H +HETATM 23 H11 UNL 1 1.532 1.550 -1.139 1.00 0.00 H +HETATM 24 H12 UNL 1 0.756 1.975 1.200 1.00 0.00 H +HETATM 25 H13 UNL 1 -0.527 1.755 0.028 1.00 0.00 H +HETATM 26 H14 UNL 1 -0.839 0.639 2.306 1.00 0.00 H +HETATM 27 H15 UNL 1 0.457 -0.463 1.899 1.00 0.00 H +HETATM 28 H16 UNL 1 -0.938 -1.164 -0.173 1.00 0.00 H +HETATM 29 H17 UNL 1 -1.499 -1.651 1.420 1.00 0.00 H +HETATM 30 H18 UNL 1 -3.091 0.287 1.468 1.00 0.00 H +HETATM 31 H19 UNL 1 -2.596 0.724 -0.170 1.00 0.00 H +HETATM 32 H20 UNL 1 -3.705 -2.031 0.569 1.00 0.00 H +HETATM 33 H21 UNL 1 -3.414 -1.419 -1.056 1.00 0.00 H +HETATM 34 H22 UNL 1 -5.843 -1.387 -0.412 1.00 0.00 H +HETATM 35 H23 UNL 1 -5.481 -0.253 0.916 1.00 0.00 H +HETATM 36 H24 UNL 1 -4.757 1.348 -0.719 1.00 0.00 H +HETATM 37 H25 UNL 1 -5.017 0.272 -1.963 1.00 0.00 H +HETATM 38 H26 UNL 1 -6.286 0.828 -1.062 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 16 17 +CONECT 3 4 18 19 +CONECT 4 5 20 21 +CONECT 5 6 22 23 +CONECT 6 7 24 25 +CONECT 7 8 26 27 +CONECT 8 9 28 29 +CONECT 9 10 30 31 +CONECT 10 11 32 33 +CONECT 11 12 34 35 +CONECT 12 36 37 38 +END diff --git a/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-P.sdf b/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-P.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f45287d5d65e9f9b5d9d913eddd362be4c39d99a --- /dev/null +++ b/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-P.sdf @@ -0,0 +1,81 @@ + + RDKit 3D + + 38 37 0 0 0 0 0 0 0 0999 V2000 + 5.6925 0.3224 0.4232 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9357 -0.7131 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6420 -0.1392 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6052 0.2305 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2978 0.7203 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2705 1.2266 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3406 0.1470 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3467 -0.7805 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7096 -0.1174 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7212 -1.1218 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1575 -0.6071 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3028 0.5268 -1.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5961 -0.0499 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9038 1.1392 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1920 0.6560 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7499 -1.5371 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5927 -1.0595 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8665 0.7399 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2040 -0.8901 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4103 -0.6463 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0046 1.0161 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8629 -0.0733 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5316 1.5499 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7561 1.9753 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5273 1.7551 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8391 0.6387 2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4573 -0.4626 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9384 -1.1643 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4989 -1.6506 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0906 0.2867 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5958 0.7237 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7046 -2.0308 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4137 -1.4194 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8432 -1.3866 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4812 -0.2526 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7567 1.3480 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0170 0.2723 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2864 0.8276 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 2 17 1 0 + 3 18 1 0 + 3 19 1 0 + 4 20 1 0 + 4 21 1 0 + 5 22 1 0 + 5 23 1 0 + 6 24 1 0 + 6 25 1 0 + 7 26 1 0 + 7 27 1 0 + 8 28 1 0 + 8 29 1 0 + 9 30 1 0 + 9 31 1 0 + 10 32 1 0 + 10 33 1 0 + 11 34 1 0 + 11 35 1 0 + 12 36 1 0 + 12 37 1 0 + 12 38 1 0 +M CHG 2 1 1 12 1 +M END diff --git a/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-P.xyz b/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-P.xyz new file mode 100644 index 0000000000000000000000000000000000000000..974a411f37af3f0d17de8758e873be25e52c1f8f --- /dev/null +++ b/structures_3d/YQLZOAVZWJBZSY-UHFFFAOYSA-P.xyz @@ -0,0 +1,40 @@ +38 + +N 5.692455 0.322417 0.423220 +C 4.935704 -0.713130 -0.318275 +C 3.641959 -0.139224 -0.889122 +C 2.605170 0.230534 0.179318 +C 1.297765 0.720263 -0.459667 +C 0.270477 1.226629 0.561823 +C -0.340574 0.146954 1.461411 +C -1.346680 -0.780545 0.768296 +C -2.709567 -0.117367 0.521997 +C -3.721243 -1.121783 -0.045429 +C -5.157548 -0.607066 -0.066980 +N -5.302804 0.526845 -1.007807 +H 6.596055 -0.049873 0.748372 +H 5.903812 1.139231 -0.165982 +H 5.191989 0.656024 1.256797 +H 4.749907 -1.537084 0.376954 +H 5.592706 -1.059461 -1.121635 +H 3.866545 0.739856 -1.505847 +H 3.203982 -0.890104 -1.558473 +H 2.410286 -0.646286 0.806173 +H 3.004564 1.016124 0.830493 +H 0.862931 -0.073349 -1.076913 +H 1.531553 1.549911 -1.138980 +H 0.756063 1.975331 1.200452 +H -0.527252 1.755090 0.027880 +H -0.839094 0.638670 2.306302 +H 0.457294 -0.462580 1.899238 +H -0.938366 -1.164278 -0.172626 +H -1.498874 -1.650579 1.419835 +H -3.090633 0.286690 1.467625 +H -2.595834 0.723655 -0.170017 +H -3.704558 -2.030831 0.568616 +H -3.413720 -1.419402 -1.055516 +H -5.843175 -1.386640 -0.412288 +H -5.481165 -0.252610 0.916162 +H -4.756662 1.347982 -0.718577 +H -5.017040 0.272341 -1.962548 +H -6.286429 0.827644 -1.061690 diff --git a/structures_3d/YQUQWHNMBPIWGK-UHFFFAOYSA-N.pdb b/structures_3d/YQUQWHNMBPIWGK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..255f2585aabdc4d6c31d2a95008b321ea092a70e --- /dev/null +++ b/structures_3d/YQUQWHNMBPIWGK-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 -2.359 0.277 -0.899 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.514 -0.593 0.035 1.00 0.00 C +HETATM 3 C3 UNL 1 -2.007 -0.481 1.480 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.036 -0.259 -0.077 1.00 0.00 C +HETATM 5 C5 UNL 1 0.461 1.012 0.254 1.00 0.00 C +HETATM 6 C6 UNL 1 1.825 1.298 0.144 1.00 0.00 C +HETATM 7 C7 UNL 1 2.697 0.311 -0.300 1.00 0.00 C +HETATM 8 C8 UNL 1 2.229 -0.953 -0.633 1.00 0.00 C +HETATM 9 C9 UNL 1 0.866 -1.238 -0.522 1.00 0.00 C +HETATM 10 O1 UNL 1 4.034 0.547 -0.423 1.00 0.00 O +HETATM 11 H1 UNL 1 -2.317 1.336 -0.623 1.00 0.00 H +HETATM 12 H2 UNL 1 -2.014 0.188 -1.935 1.00 0.00 H +HETATM 13 H3 UNL 1 -3.409 -0.034 -0.868 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.661 -1.636 -0.275 1.00 0.00 H +HETATM 15 H5 UNL 1 -1.951 0.547 1.854 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.410 -1.112 2.147 1.00 0.00 H +HETATM 17 H7 UNL 1 -3.051 -0.805 1.556 1.00 0.00 H +HETATM 18 H8 UNL 1 -0.212 1.792 0.602 1.00 0.00 H +HETATM 19 H9 UNL 1 2.181 2.289 0.406 1.00 0.00 H +HETATM 20 H10 UNL 1 2.921 -1.715 -0.978 1.00 0.00 H +HETATM 21 H11 UNL 1 0.516 -2.233 -0.788 1.00 0.00 H +HETATM 22 H12 UNL 1 4.210 1.464 -0.156 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 4 14 +CONECT 3 15 16 17 +CONECT 4 5 9 9 +CONECT 5 6 6 18 +CONECT 6 7 19 +CONECT 7 8 8 10 +CONECT 8 9 20 +CONECT 9 21 +CONECT 10 22 +END diff --git a/structures_3d/YQUQWHNMBPIWGK-UHFFFAOYSA-N.sdf b/structures_3d/YQUQWHNMBPIWGK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..75a8b721d6c87a8edf33063c155f10513e06990e --- /dev/null +++ b/structures_3d/YQUQWHNMBPIWGK-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -2.3590 0.2766 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5136 -0.5928 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0072 -0.4810 1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0363 -0.2595 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4611 1.0116 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8245 1.2980 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6972 0.3110 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2287 -0.9527 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8664 -1.2379 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0345 0.5469 -0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3172 1.3358 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0141 0.1878 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4091 -0.0336 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6606 -1.6358 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9509 0.5470 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4103 -1.1124 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0507 -0.8055 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2118 1.7919 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1809 2.2886 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9208 -1.7152 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5164 -2.2330 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2104 1.4640 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 7 10 1 0 + 9 4 2 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 3 17 1 0 + 5 18 1 0 + 6 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 +M END diff --git a/structures_3d/YQUQWHNMBPIWGK-UHFFFAOYSA-N.xyz b/structures_3d/YQUQWHNMBPIWGK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..82f6aa8b3663f4acae472ab00dda7af2a4c7c676 --- /dev/null +++ b/structures_3d/YQUQWHNMBPIWGK-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C -2.359019 0.276564 -0.899041 +C -1.513643 -0.592774 0.035087 +C -2.007195 -0.481019 1.479706 +C -0.036305 -0.259462 -0.077263 +C 0.461124 1.011627 0.253986 +C 1.824541 1.297995 0.143532 +C 2.697173 0.311046 -0.299862 +C 2.228744 -0.952671 -0.633052 +C 0.866432 -1.237925 -0.522407 +O 4.034469 0.546946 -0.422523 +H -2.317222 1.335833 -0.623011 +H -2.014081 0.187797 -1.935265 +H -3.409141 -0.033577 -0.867708 +H -1.660628 -1.635848 -0.275371 +H -1.950877 0.546981 1.853918 +H -1.410262 -1.112410 2.147268 +H -3.050679 -0.805455 1.555923 +H -0.211840 1.791914 0.602033 +H 2.180869 2.288649 0.406338 +H 2.920801 -1.715221 -0.978271 +H 0.516378 -2.232984 -0.787540 +H 4.210364 1.463994 -0.156476 diff --git a/structures_3d/YRNPDSREMSMKIY-VWXBLIEFSA-N.pdb b/structures_3d/YRNPDSREMSMKIY-VWXBLIEFSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..06ae33ded6501d9d85542be79a4e7377c12e7f48 --- /dev/null +++ b/structures_3d/YRNPDSREMSMKIY-VWXBLIEFSA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 -0.965 0.014 1.872 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.736 -0.352 0.390 1.00 0.00 C +HETATM 3 C3 UNL 1 0.490 -1.280 0.161 1.00 0.00 C +HETATM 4 C4 UNL 1 0.619 -1.327 -1.377 1.00 0.00 C +HETATM 5 C5 UNL 1 0.174 0.092 -1.825 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.161 0.805 -0.489 1.00 0.00 C +HETATM 7 C7 UNL 1 1.203 1.013 0.172 1.00 0.00 C +HETATM 8 O1 UNL 1 1.827 2.043 0.288 1.00 0.00 O +HETATM 9 C8 UNL 1 1.619 -0.371 0.602 1.00 0.00 C +HETATM 10 N1 UNL 1 2.685 -0.786 1.204 1.00 0.00 N +HETATM 11 O2 UNL 1 3.548 0.274 1.485 1.00 0.00 O +HETATM 12 C9 UNL 1 -0.985 2.063 -0.624 1.00 0.00 C +HETATM 13 C10 UNL 1 -2.059 -0.952 -0.125 1.00 0.00 C +HETATM 14 H1 UNL 1 -0.102 0.487 2.349 1.00 0.00 H +HETATM 15 H2 UNL 1 -1.201 -0.884 2.454 1.00 0.00 H +HETATM 16 H3 UNL 1 -1.806 0.709 1.975 1.00 0.00 H +HETATM 17 H4 UNL 1 0.477 -2.247 0.665 1.00 0.00 H +HETATM 18 H5 UNL 1 -0.035 -2.090 -1.812 1.00 0.00 H +HETATM 19 H6 UNL 1 1.644 -1.537 -1.704 1.00 0.00 H +HETATM 20 H7 UNL 1 0.980 0.596 -2.372 1.00 0.00 H +HETATM 21 H8 UNL 1 -0.693 0.032 -2.490 1.00 0.00 H +HETATM 22 H9 UNL 1 4.300 -0.165 1.924 1.00 0.00 H +HETATM 23 H10 UNL 1 -0.477 2.795 -1.263 1.00 0.00 H +HETATM 24 H11 UNL 1 -1.963 1.856 -1.068 1.00 0.00 H +HETATM 25 H12 UNL 1 -1.145 2.542 0.348 1.00 0.00 H +HETATM 26 H13 UNL 1 -2.884 -0.243 0.007 1.00 0.00 H +HETATM 27 H14 UNL 1 -2.045 -1.226 -1.182 1.00 0.00 H +HETATM 28 H15 UNL 1 -2.309 -1.860 0.436 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 6 13 +CONECT 3 4 9 17 +CONECT 4 5 18 19 +CONECT 5 6 20 21 +CONECT 6 7 12 +CONECT 7 8 8 9 +CONECT 9 10 10 +CONECT 10 11 +CONECT 11 22 +CONECT 12 23 24 25 +CONECT 13 26 27 28 +END diff --git a/structures_3d/YRNPDSREMSMKIY-VWXBLIEFSA-N.sdf b/structures_3d/YRNPDSREMSMKIY-VWXBLIEFSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1d491cc9747901ef4f27b4ad58886ad7d3758f9c --- /dev/null +++ b/structures_3d/YRNPDSREMSMKIY-VWXBLIEFSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + -0.9651 0.0139 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7362 -0.3519 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4904 -1.2799 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6194 -1.3273 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1744 0.0923 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1612 0.8053 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2027 1.0126 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8273 2.0425 0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6188 -0.3710 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6853 -0.7856 1.2043 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5484 0.2736 1.4854 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9847 2.0635 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0592 -0.9523 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1023 0.4874 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2012 -0.8839 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8060 0.7091 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4771 -2.2466 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0347 -2.0904 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6440 -1.5374 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9798 0.5960 -2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6933 0.0324 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3004 -0.1652 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4769 2.7947 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9634 1.8555 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1452 2.5416 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8841 -0.2429 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0454 -1.2257 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3091 -1.8604 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 2 3 + 10 11 1 0 + 6 12 1 0 + 2 13 1 0 + 6 2 1 0 + 9 3 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 11 22 1 0 + 12 23 1 0 + 12 24 1 0 + 12 25 1 0 + 13 26 1 0 + 13 27 1 0 + 13 28 1 0 +M END diff --git a/structures_3d/YRNPDSREMSMKIY-VWXBLIEFSA-N.xyz b/structures_3d/YRNPDSREMSMKIY-VWXBLIEFSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ac5a6c6be153487304b2ff50fad48198e982ae29 --- /dev/null +++ b/structures_3d/YRNPDSREMSMKIY-VWXBLIEFSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -0.965143 0.013930 1.871739 +C -0.736175 -0.351892 0.389507 +C 0.490359 -1.279913 0.160570 +C 0.619395 -1.327336 -1.377371 +C 0.174409 0.092332 -1.824689 +C -0.161207 0.805302 -0.488752 +C 1.202696 1.012632 0.171612 +O 1.827285 2.042508 0.288213 +C 1.618804 -0.371002 0.602018 +N 2.685295 -0.785637 1.204350 +O 3.548447 0.273630 1.485424 +C -0.984655 2.063453 -0.624157 +C -2.059240 -0.952251 -0.124951 +H -0.102289 0.487426 2.349334 +H -1.201170 -0.883932 2.454432 +H -1.805973 0.709085 1.974805 +H 0.477099 -2.246562 0.664825 +H -0.034714 -2.090376 -1.811776 +H 1.643981 -1.537385 -1.704373 +H 0.979800 0.595977 -2.372030 +H -0.693288 0.032422 -2.490427 +H 4.300369 -0.165183 1.924154 +H -0.476891 2.794717 -1.262746 +H -1.963385 1.855539 -1.067529 +H -1.145219 2.541581 0.347753 +H -2.884121 -0.242918 0.006860 +H -2.045417 -1.225711 -1.182484 +H -2.309054 -1.860435 0.435689 diff --git a/structures_3d/YRNPDSREMSMKIY-XFFZJAGNSA-N.pdb b/structures_3d/YRNPDSREMSMKIY-XFFZJAGNSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..06ae33ded6501d9d85542be79a4e7377c12e7f48 --- /dev/null +++ b/structures_3d/YRNPDSREMSMKIY-XFFZJAGNSA-N.pdb @@ -0,0 +1,41 @@ +HETATM 1 C1 UNL 1 -0.965 0.014 1.872 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.736 -0.352 0.390 1.00 0.00 C +HETATM 3 C3 UNL 1 0.490 -1.280 0.161 1.00 0.00 C +HETATM 4 C4 UNL 1 0.619 -1.327 -1.377 1.00 0.00 C +HETATM 5 C5 UNL 1 0.174 0.092 -1.825 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.161 0.805 -0.489 1.00 0.00 C +HETATM 7 C7 UNL 1 1.203 1.013 0.172 1.00 0.00 C +HETATM 8 O1 UNL 1 1.827 2.043 0.288 1.00 0.00 O +HETATM 9 C8 UNL 1 1.619 -0.371 0.602 1.00 0.00 C +HETATM 10 N1 UNL 1 2.685 -0.786 1.204 1.00 0.00 N +HETATM 11 O2 UNL 1 3.548 0.274 1.485 1.00 0.00 O +HETATM 12 C9 UNL 1 -0.985 2.063 -0.624 1.00 0.00 C +HETATM 13 C10 UNL 1 -2.059 -0.952 -0.125 1.00 0.00 C +HETATM 14 H1 UNL 1 -0.102 0.487 2.349 1.00 0.00 H +HETATM 15 H2 UNL 1 -1.201 -0.884 2.454 1.00 0.00 H +HETATM 16 H3 UNL 1 -1.806 0.709 1.975 1.00 0.00 H +HETATM 17 H4 UNL 1 0.477 -2.247 0.665 1.00 0.00 H +HETATM 18 H5 UNL 1 -0.035 -2.090 -1.812 1.00 0.00 H +HETATM 19 H6 UNL 1 1.644 -1.537 -1.704 1.00 0.00 H +HETATM 20 H7 UNL 1 0.980 0.596 -2.372 1.00 0.00 H +HETATM 21 H8 UNL 1 -0.693 0.032 -2.490 1.00 0.00 H +HETATM 22 H9 UNL 1 4.300 -0.165 1.924 1.00 0.00 H +HETATM 23 H10 UNL 1 -0.477 2.795 -1.263 1.00 0.00 H +HETATM 24 H11 UNL 1 -1.963 1.856 -1.068 1.00 0.00 H +HETATM 25 H12 UNL 1 -1.145 2.542 0.348 1.00 0.00 H +HETATM 26 H13 UNL 1 -2.884 -0.243 0.007 1.00 0.00 H +HETATM 27 H14 UNL 1 -2.045 -1.226 -1.182 1.00 0.00 H +HETATM 28 H15 UNL 1 -2.309 -1.860 0.436 1.00 0.00 H +CONECT 1 2 14 15 16 +CONECT 2 3 6 13 +CONECT 3 4 9 17 +CONECT 4 5 18 19 +CONECT 5 6 20 21 +CONECT 6 7 12 +CONECT 7 8 8 9 +CONECT 9 10 10 +CONECT 10 11 +CONECT 11 22 +CONECT 12 23 24 25 +CONECT 13 26 27 28 +END diff --git a/structures_3d/YRNPDSREMSMKIY-XFFZJAGNSA-N.sdf b/structures_3d/YRNPDSREMSMKIY-XFFZJAGNSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1d491cc9747901ef4f27b4ad58886ad7d3758f9c --- /dev/null +++ b/structures_3d/YRNPDSREMSMKIY-XFFZJAGNSA-N.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + -0.9651 0.0139 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7362 -0.3519 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4904 -1.2799 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6194 -1.3273 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1744 0.0923 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1612 0.8053 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2027 1.0126 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8273 2.0425 0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6188 -0.3710 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6853 -0.7856 1.2043 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5484 0.2736 1.4854 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9847 2.0635 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0592 -0.9523 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1023 0.4874 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2012 -0.8839 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8060 0.7091 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4771 -2.2466 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0347 -2.0904 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6440 -1.5374 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9798 0.5960 -2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6933 0.0324 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3004 -0.1652 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4769 2.7947 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9634 1.8555 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1452 2.5416 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8841 -0.2429 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0454 -1.2257 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3091 -1.8604 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 2 3 + 10 11 1 0 + 6 12 1 0 + 2 13 1 0 + 6 2 1 0 + 9 3 1 0 + 1 14 1 0 + 1 15 1 0 + 1 16 1 0 + 3 17 1 0 + 4 18 1 0 + 4 19 1 0 + 5 20 1 0 + 5 21 1 0 + 11 22 1 0 + 12 23 1 0 + 12 24 1 0 + 12 25 1 0 + 13 26 1 0 + 13 27 1 0 + 13 28 1 0 +M END diff --git a/structures_3d/YRNPDSREMSMKIY-XFFZJAGNSA-N.xyz b/structures_3d/YRNPDSREMSMKIY-XFFZJAGNSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ac5a6c6be153487304b2ff50fad48198e982ae29 --- /dev/null +++ b/structures_3d/YRNPDSREMSMKIY-XFFZJAGNSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -0.965143 0.013930 1.871739 +C -0.736175 -0.351892 0.389507 +C 0.490359 -1.279913 0.160570 +C 0.619395 -1.327336 -1.377371 +C 0.174409 0.092332 -1.824689 +C -0.161207 0.805302 -0.488752 +C 1.202696 1.012632 0.171612 +O 1.827285 2.042508 0.288213 +C 1.618804 -0.371002 0.602018 +N 2.685295 -0.785637 1.204350 +O 3.548447 0.273630 1.485424 +C -0.984655 2.063453 -0.624157 +C -2.059240 -0.952251 -0.124951 +H -0.102289 0.487426 2.349334 +H -1.201170 -0.883932 2.454432 +H -1.805973 0.709085 1.974805 +H 0.477099 -2.246562 0.664825 +H -0.034714 -2.090376 -1.811776 +H 1.643981 -1.537385 -1.704373 +H 0.979800 0.595977 -2.372030 +H -0.693288 0.032422 -2.490427 +H 4.300369 -0.165183 1.924154 +H -0.476891 2.794717 -1.262746 +H -1.963385 1.855539 -1.067529 +H -1.145219 2.541581 0.347753 +H -2.884121 -0.242918 0.006860 +H -2.045417 -1.225711 -1.182484 +H -2.309054 -1.860435 0.435689 diff --git a/structures_3d/YSKLQTARMNBBHV-UHFFFAOYSA-N.pdb b/structures_3d/YSKLQTARMNBBHV-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..86d7fcef3f0d62257a9be8b8ef028e69ce3eac07 --- /dev/null +++ b/structures_3d/YSKLQTARMNBBHV-UHFFFAOYSA-N.pdb @@ -0,0 +1,79 @@ +HETATM 1 C1 UNL 1 9.982 0.324 0.532 1.00 0.00 C +HETATM 2 O1 UNL 1 9.063 -0.527 1.210 1.00 0.00 O +HETATM 3 C2 UNL 1 7.735 -0.364 0.945 1.00 0.00 C +HETATM 4 C3 UNL 1 7.179 0.566 0.066 1.00 0.00 C +HETATM 5 C4 UNL 1 5.791 0.624 -0.113 1.00 0.00 C +HETATM 6 C5 UNL 1 4.962 -0.253 0.597 1.00 0.00 C +HETATM 7 N1 UNL 1 3.523 -0.193 0.415 1.00 0.00 N1+ +HETATM 8 C6 UNL 1 2.693 -0.364 1.474 1.00 0.00 C +HETATM 9 C7 UNL 1 1.305 -0.312 1.319 1.00 0.00 C +HETATM 10 C8 UNL 1 0.733 -0.086 0.064 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.731 -0.032 -0.121 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.376 -0.809 -1.087 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.763 -0.746 -1.247 1.00 0.00 C +HETATM 14 N2 UNL 1 -3.521 0.071 -0.475 1.00 0.00 N1+ +HETATM 15 C12 UNL 1 -4.960 0.127 -0.661 1.00 0.00 C +HETATM 16 C13 UNL 1 -5.803 0.244 0.451 1.00 0.00 C +HETATM 17 C14 UNL 1 -7.191 0.295 0.268 1.00 0.00 C +HETATM 18 C15 UNL 1 -7.733 0.233 -1.016 1.00 0.00 C +HETATM 19 O2 UNL 1 -9.058 0.274 -1.333 1.00 0.00 O +HETATM 20 C16 UNL 1 -9.991 0.391 -0.263 1.00 0.00 C +HETATM 21 C17 UNL 1 -6.879 0.118 -2.117 1.00 0.00 C +HETATM 22 C18 UNL 1 -5.494 0.063 -1.950 1.00 0.00 C +HETATM 23 C19 UNL 1 -2.923 0.838 0.471 1.00 0.00 C +HETATM 24 C20 UNL 1 -1.539 0.799 0.662 1.00 0.00 C +HETATM 25 C21 UNL 1 1.614 0.086 -1.008 1.00 0.00 C +HETATM 26 C22 UNL 1 2.997 0.032 -0.814 1.00 0.00 C +HETATM 27 C23 UNL 1 5.510 -1.186 1.480 1.00 0.00 C +HETATM 28 C24 UNL 1 6.896 -1.235 1.646 1.00 0.00 C +HETATM 29 H1 UNL 1 10.991 0.055 0.860 1.00 0.00 H +HETATM 30 H2 UNL 1 9.930 0.174 -0.551 1.00 0.00 H +HETATM 31 H3 UNL 1 9.812 1.373 0.795 1.00 0.00 H +HETATM 32 H4 UNL 1 7.804 1.263 -0.487 1.00 0.00 H +HETATM 33 H5 UNL 1 5.399 1.387 -0.779 1.00 0.00 H +HETATM 34 H6 UNL 1 3.134 -0.509 2.458 1.00 0.00 H +HETATM 35 H7 UNL 1 0.680 -0.458 2.200 1.00 0.00 H +HETATM 36 H8 UNL 1 -0.813 -1.496 -1.718 1.00 0.00 H +HETATM 37 H9 UNL 1 -3.265 -1.384 -1.971 1.00 0.00 H +HETATM 38 H10 UNL 1 -5.426 0.259 1.469 1.00 0.00 H +HETATM 39 H11 UNL 1 -7.828 0.376 1.146 1.00 0.00 H +HETATM 40 H12 UNL 1 -9.844 1.327 0.285 1.00 0.00 H +HETATM 41 H13 UNL 1 -10.996 0.410 -0.695 1.00 0.00 H +HETATM 42 H14 UNL 1 -9.930 -0.474 0.406 1.00 0.00 H +HETATM 43 H15 UNL 1 -7.310 0.079 -3.118 1.00 0.00 H +HETATM 44 H16 UNL 1 -4.877 0.009 -2.842 1.00 0.00 H +HETATM 45 H17 UNL 1 -3.542 1.517 1.051 1.00 0.00 H +HETATM 46 H18 UNL 1 -1.103 1.449 1.420 1.00 0.00 H +HETATM 47 H19 UNL 1 1.239 0.269 -2.015 1.00 0.00 H +HETATM 48 H20 UNL 1 3.677 0.132 -1.656 1.00 0.00 H +HETATM 49 H21 UNL 1 4.908 -1.910 2.021 1.00 0.00 H +HETATM 50 H22 UNL 1 7.338 -1.966 2.324 1.00 0.00 H +CONECT 1 2 29 30 31 +CONECT 2 3 +CONECT 3 4 28 28 +CONECT 4 5 5 32 +CONECT 5 6 33 +CONECT 6 7 27 27 +CONECT 7 8 8 26 +CONECT 8 9 34 +CONECT 9 10 10 35 +CONECT 10 11 25 +CONECT 11 12 12 24 +CONECT 12 13 36 +CONECT 13 14 14 37 +CONECT 14 15 23 +CONECT 15 16 22 22 +CONECT 16 17 17 38 +CONECT 17 18 39 +CONECT 18 19 21 21 +CONECT 19 20 +CONECT 20 40 41 42 +CONECT 21 22 43 +CONECT 22 44 +CONECT 23 24 24 45 +CONECT 24 46 +CONECT 25 26 26 47 +CONECT 26 48 +CONECT 27 28 49 +CONECT 28 50 +END diff --git a/structures_3d/YSKLQTARMNBBHV-UHFFFAOYSA-N.sdf b/structures_3d/YSKLQTARMNBBHV-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7946736747c69fedd4d990ed674147bfd0f828bf --- /dev/null +++ b/structures_3d/YSKLQTARMNBBHV-UHFFFAOYSA-N.sdf @@ -0,0 +1,109 @@ + + RDKit 3D + + 50 53 0 0 0 0 0 0 0 0999 V2000 + 9.9820 0.3235 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0630 -0.5272 1.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7355 -0.3640 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1792 0.5657 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7910 0.6241 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9625 -0.2526 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5229 -0.1929 0.4153 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6931 -0.3644 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3052 -0.3117 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7329 -0.0856 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7312 -0.0318 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3764 -0.8094 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7633 -0.7461 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5211 0.0712 -0.4745 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9604 0.1268 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8027 0.2444 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1907 0.2954 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7329 0.2333 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0585 0.2735 -1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9909 0.3905 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8793 0.1180 -2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4938 0.0626 -1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9230 0.8377 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5390 0.7986 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6138 0.0857 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9969 0.0317 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5098 -1.1862 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8958 -1.2352 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9909 0.0550 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9298 0.1739 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8121 1.3728 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8040 1.2633 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3986 1.3872 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1341 -0.5092 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6805 -0.4581 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8134 -1.4964 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2652 -1.3840 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4260 0.2594 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8276 0.3757 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8435 1.3266 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9958 0.4098 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9302 -0.4735 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3096 0.0791 -3.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8770 0.0095 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5420 1.5174 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1026 1.4488 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2392 0.2694 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6773 0.1321 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9081 -1.9097 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3381 -1.9656 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 18 21 2 0 + 21 22 1 0 + 14 23 1 0 + 23 24 2 0 + 10 25 1 0 + 25 26 2 0 + 6 27 2 0 + 27 28 1 0 + 28 3 2 0 + 26 7 1 0 + 24 11 1 0 + 22 15 2 0 + 1 29 1 0 + 1 30 1 0 + 1 31 1 0 + 4 32 1 0 + 5 33 1 0 + 8 34 1 0 + 9 35 1 0 + 12 36 1 0 + 13 37 1 0 + 16 38 1 0 + 17 39 1 0 + 20 40 1 0 + 20 41 1 0 + 20 42 1 0 + 21 43 1 0 + 22 44 1 0 + 23 45 1 0 + 24 46 1 0 + 25 47 1 0 + 26 48 1 0 + 27 49 1 0 + 28 50 1 0 +M CHG 2 7 1 14 1 +M END diff --git a/structures_3d/YSKLQTARMNBBHV-UHFFFAOYSA-N.xyz b/structures_3d/YSKLQTARMNBBHV-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4b07e2d9be524409deb83a9af494e0176d3e415b --- /dev/null +++ b/structures_3d/YSKLQTARMNBBHV-UHFFFAOYSA-N.xyz @@ -0,0 +1,52 @@ +50 + +C 9.981980 0.323508 0.532472 +O 9.063037 -0.527188 1.210273 +C 7.735464 -0.364014 0.944779 +C 7.179163 0.565695 0.066151 +C 5.790984 0.624080 -0.113062 +C 4.962458 -0.252646 0.596759 +N 3.522892 -0.192867 0.415301 +C 2.693100 -0.364406 1.474047 +C 1.305181 -0.311720 1.319168 +C 0.732934 -0.085624 0.064104 +C -0.731176 -0.031817 -0.120661 +C -1.376445 -0.809355 -1.086540 +C -2.763265 -0.746147 -1.246926 +N -3.521073 0.071206 -0.474504 +C -4.960359 0.126830 -0.660728 +C -5.802705 0.244416 0.450870 +C -7.190737 0.295394 0.268060 +C -7.732875 0.233284 -1.015676 +O -9.058477 0.273505 -1.333013 +C -9.990873 0.390538 -0.263211 +C -6.879340 0.118050 -2.117251 +C -5.493800 0.062603 -1.950009 +C -2.923012 0.837728 0.470545 +C -1.538977 0.798608 0.661645 +C 1.613758 0.085709 -1.007857 +C 2.996863 0.031739 -0.813947 +C 5.509837 -1.186201 1.479756 +C 6.895760 -1.235206 1.645692 +H 10.990872 0.055045 0.859893 +H 9.929819 0.173858 -0.550894 +H 9.812139 1.372829 0.794879 +H 7.803977 1.263268 -0.486656 +H 5.398601 1.387160 -0.779041 +H 3.134056 -0.509249 2.457568 +H 0.680480 -0.458108 2.200062 +H -0.813385 -1.496433 -1.717971 +H -3.265216 -1.383999 -1.970794 +H -5.426009 0.259350 1.469481 +H -7.827601 0.375740 1.145864 +H -9.843520 1.326559 0.285379 +H -10.995812 0.409836 -0.695490 +H -9.930197 -0.473524 0.406487 +H -7.309598 0.079111 -3.118488 +H -4.877011 0.009457 -2.841772 +H -3.541987 1.517374 1.051447 +H -1.102574 1.448795 1.419667 +H 1.239241 0.269404 -2.014685 +H 3.677254 0.132109 -1.656239 +H 4.908074 -1.909670 2.021098 +H 7.338096 -1.965555 2.323966 diff --git a/structures_3d/YTOYOODCNIPQSQ-UHFFFAOYSA-O.pdb b/structures_3d/YTOYOODCNIPQSQ-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b37560be883d7049846efbb567c2bfc921d24128 --- /dev/null +++ b/structures_3d/YTOYOODCNIPQSQ-UHFFFAOYSA-O.pdb @@ -0,0 +1,40 @@ +HETATM 1 C1 UNL 1 -5.010 1.371 -0.390 1.00 0.00 C +HETATM 2 O1 UNL 1 -3.640 0.981 -0.261 1.00 0.00 O +HETATM 3 C2 UNL 1 -3.422 0.073 0.732 1.00 0.00 C +HETATM 4 O2 UNL 1 -4.280 -0.392 1.467 1.00 0.00 O +HETATM 5 C3 UNL 1 -2.015 -0.253 0.779 1.00 0.00 C +HETATM 6 C4 UNL 1 -1.362 -1.125 1.629 1.00 0.00 C +HETATM 7 C5 UNL 1 0.015 -1.116 1.297 1.00 0.00 C +HETATM 8 C6 UNL 1 0.196 -0.235 0.242 1.00 0.00 C +HETATM 9 N1 UNL 1 -1.055 0.275 -0.053 1.00 0.00 N +HETATM 10 C7 UNL 1 1.366 0.168 -0.494 1.00 0.00 C +HETATM 11 O3 UNL 1 1.366 0.970 -1.417 1.00 0.00 O +HETATM 12 N2 UNL 1 2.572 -0.438 -0.078 1.00 0.00 N +HETATM 13 C8 UNL 1 3.778 -0.221 -0.609 1.00 0.00 C +HETATM 14 N3 UNL 1 3.964 0.623 -1.624 1.00 0.00 N1+ +HETATM 15 N4 UNL 1 4.843 -0.866 -0.116 1.00 0.00 N +HETATM 16 H1 UNL 1 -5.360 1.850 0.530 1.00 0.00 H +HETATM 17 H2 UNL 1 -5.080 2.095 -1.206 1.00 0.00 H +HETATM 18 H3 UNL 1 -5.632 0.506 -0.639 1.00 0.00 H +HETATM 19 H4 UNL 1 -1.843 -1.706 2.410 1.00 0.00 H +HETATM 20 H5 UNL 1 0.768 -1.707 1.802 1.00 0.00 H +HETATM 21 H6 UNL 1 -1.255 0.951 -0.783 1.00 0.00 H +HETATM 22 H7 UNL 1 2.516 -1.090 0.685 1.00 0.00 H +HETATM 23 H8 UNL 1 4.867 0.803 -2.041 1.00 0.00 H +HETATM 24 H9 UNL 1 3.159 1.122 -2.010 1.00 0.00 H +HETATM 25 H10 UNL 1 5.767 -0.715 -0.505 1.00 0.00 H +HETATM 26 H11 UNL 1 4.778 -1.521 0.652 1.00 0.00 H +CONECT 1 2 16 17 18 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 6 9 +CONECT 6 7 19 +CONECT 7 8 8 20 +CONECT 8 9 10 +CONECT 9 21 +CONECT 10 11 11 12 +CONECT 12 13 22 +CONECT 13 14 14 15 +CONECT 14 23 24 +CONECT 15 25 26 +END diff --git a/structures_3d/YTOYOODCNIPQSQ-UHFFFAOYSA-O.sdf b/structures_3d/YTOYOODCNIPQSQ-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..de1b1a69cc688706dd625c92b6f5fa100808c996 --- /dev/null +++ b/structures_3d/YTOYOODCNIPQSQ-UHFFFAOYSA-O.sdf @@ -0,0 +1,58 @@ + + RDKit 3D + + 26 26 0 0 0 0 0 0 0 0999 V2000 + -5.0098 1.3707 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6401 0.9813 -0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4224 0.0734 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2801 -0.3919 1.4673 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0148 -0.2530 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3623 -1.1248 1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0152 -1.1155 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1958 -0.2348 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0547 0.2753 -0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3660 0.1680 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3656 0.9703 -1.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5723 -0.4380 -0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7775 -0.2209 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9642 0.6233 -1.6238 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8433 -0.8656 -0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3597 1.8505 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0799 2.0948 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6325 0.5059 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8435 -1.7058 2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7680 -1.7068 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2553 0.9512 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5158 -1.0901 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8668 0.8028 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1594 1.1222 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7669 -0.7151 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7784 -1.5207 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 9 5 1 0 + 1 16 1 0 + 1 17 1 0 + 1 18 1 0 + 6 19 1 0 + 7 20 1 0 + 9 21 1 0 + 12 22 1 0 + 14 23 1 0 + 14 24 1 0 + 15 25 1 0 + 15 26 1 0 +M CHG 1 14 1 +M END diff --git a/structures_3d/YTOYOODCNIPQSQ-UHFFFAOYSA-O.xyz b/structures_3d/YTOYOODCNIPQSQ-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..974842a1995d4b157e275ccd4e9a498224f25e01 --- /dev/null +++ b/structures_3d/YTOYOODCNIPQSQ-UHFFFAOYSA-O.xyz @@ -0,0 +1,28 @@ +26 + +C -5.009814 1.370723 -0.389643 +O -3.640074 0.981284 -0.261321 +C -3.422425 0.073362 0.732121 +O -4.280078 -0.391862 1.467290 +C -2.014820 -0.252951 0.779004 +C -1.362323 -1.124753 1.629448 +C 0.015168 -1.115533 1.297452 +C 0.195788 -0.234832 0.242394 +N -1.054718 0.275330 -0.052591 +C 1.365963 0.167979 -0.493910 +O 1.365642 0.970252 -1.416550 +N 2.572314 -0.438007 -0.078410 +C 3.777545 -0.220897 -0.609312 +N 3.964194 0.623307 -1.623801 +N 4.843281 -0.865623 -0.116449 +H -5.359710 1.850489 0.529800 +H -5.079918 2.094796 -1.206063 +H -5.632478 0.505886 -0.639291 +H -1.843477 -1.705763 2.409942 +H 0.767968 -1.706827 1.801873 +H -1.255310 0.951197 -0.783121 +H 2.515756 -1.090059 0.684728 +H 4.866784 0.802772 -2.040797 +H 3.159443 1.122189 -2.009817 +H 5.766909 -0.715095 -0.505071 +H 4.778391 -1.520684 0.652092 diff --git a/structures_3d/YTPLMLYBLZKORZ-UHFFFAOYSA-N.pdb b/structures_3d/YTPLMLYBLZKORZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dfcdec23e477d2f043295c2ec415c924c0ed22e4 --- /dev/null +++ b/structures_3d/YTPLMLYBLZKORZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,15 @@ +HETATM 1 C1 UNL 1 -0.828 0.471 0.322 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.072 -0.823 -0.081 1.00 0.00 C +HETATM 3 S1 UNL 1 0.350 -1.607 -0.625 1.00 0.00 S +HETATM 4 C3 UNL 1 1.297 -0.214 -0.322 1.00 0.00 C +HETATM 5 C4 UNL 1 0.546 0.824 0.182 1.00 0.00 C +HETATM 6 H1 UNL 1 -1.598 1.133 0.699 1.00 0.00 H +HETATM 7 H2 UNL 1 -2.016 -1.350 -0.084 1.00 0.00 H +HETATM 8 H3 UNL 1 2.359 -0.225 -0.529 1.00 0.00 H +HETATM 9 H4 UNL 1 0.962 1.791 0.438 1.00 0.00 H +CONECT 1 2 2 5 6 +CONECT 2 3 7 +CONECT 3 4 +CONECT 4 5 5 8 +CONECT 5 9 +END diff --git a/structures_3d/YTPLMLYBLZKORZ-UHFFFAOYSA-N.sdf b/structures_3d/YTPLMLYBLZKORZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8b1f974bbf1c75522ea039c47c5242358736ec9b --- /dev/null +++ b/structures_3d/YTPLMLYBLZKORZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,23 @@ + + RDKit 3D + + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.8277 0.4713 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0718 -0.8233 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3495 -1.6068 -0.6248 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2975 -0.2142 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5459 0.8245 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5981 1.1328 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0161 -1.3501 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3588 -0.2253 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9621 1.7910 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 1 1 0 + 1 6 1 0 + 2 7 1 0 + 4 8 1 0 + 5 9 1 0 +M END diff --git a/structures_3d/YTPLMLYBLZKORZ-UHFFFAOYSA-N.xyz b/structures_3d/YTPLMLYBLZKORZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a3e7efb81bfd1e4c84f7f538e1fded32f7a0aae6 --- /dev/null +++ b/structures_3d/YTPLMLYBLZKORZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,11 @@ +9 + +C -0.827735 0.471330 0.321867 +C -1.071811 -0.823334 -0.081145 +S 0.349512 -1.606807 -0.624847 +C 1.297489 -0.214178 -0.322319 +C 0.545869 0.824489 0.182047 +H -1.598051 1.132834 0.698812 +H -2.016149 -1.350101 -0.083649 +H 2.358824 -0.225279 -0.528984 +H 0.962051 1.791046 0.438217 diff --git a/structures_3d/YUBPIUSESBWVSR-UHFFFAOYSA-N.pdb b/structures_3d/YUBPIUSESBWVSR-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..91e758ceb0094a280849852a9b21bc5349d44459 --- /dev/null +++ b/structures_3d/YUBPIUSESBWVSR-UHFFFAOYSA-N.pdb @@ -0,0 +1,97 @@ +HETATM 1 C1 UNL 1 9.673 3.473 -0.621 1.00 0.00 C +HETATM 2 C2 UNL 1 8.218 3.222 -0.366 1.00 0.00 C +HETATM 3 C3 UNL 1 7.328 4.280 -0.200 1.00 0.00 C +HETATM 4 C4 UNL 1 6.001 3.989 0.065 1.00 0.00 C +HETATM 5 N1 UNL 1 5.511 2.735 0.183 1.00 0.00 N +HETATM 6 C5 UNL 1 6.379 1.695 0.037 1.00 0.00 C +HETATM 7 C6 UNL 1 5.816 0.329 0.180 1.00 0.00 C +HETATM 8 C7 UNL 1 4.462 0.107 0.448 1.00 0.00 C +HETATM 9 C8 UNL 1 3.976 -1.199 0.577 1.00 0.00 C +HETATM 10 C9 UNL 1 2.515 -1.453 0.848 1.00 0.00 C +HETATM 11 C10 UNL 1 1.723 -1.619 -0.452 1.00 0.00 C +HETATM 12 C11 UNL 1 0.213 -1.760 -0.231 1.00 0.00 C +HETATM 13 C12 UNL 1 -0.178 -3.064 0.469 1.00 0.00 C +HETATM 14 C13 UNL 1 -1.687 -3.202 0.695 1.00 0.00 C +HETATM 15 C14 UNL 1 -2.486 -3.354 -0.604 1.00 0.00 C +HETATM 16 C15 UNL 1 -3.966 -3.675 -0.360 1.00 0.00 C +HETATM 17 C16 UNL 1 -4.732 -2.554 0.295 1.00 0.00 C +HETATM 18 C17 UNL 1 -5.167 -2.657 1.614 1.00 0.00 C +HETATM 19 C18 UNL 1 -5.859 -1.593 2.166 1.00 0.00 C +HETATM 20 N2 UNL 1 -6.143 -0.451 1.503 1.00 0.00 N +HETATM 21 C19 UNL 1 -5.723 -0.342 0.212 1.00 0.00 C +HETATM 22 C20 UNL 1 -6.046 0.924 -0.493 1.00 0.00 C +HETATM 23 C21 UNL 1 -6.752 1.960 0.126 1.00 0.00 C +HETATM 24 C22 UNL 1 -7.038 3.134 -0.580 1.00 0.00 C +HETATM 25 C23 UNL 1 -7.764 4.264 0.084 1.00 0.00 C +HETATM 26 C24 UNL 1 -6.584 3.247 -1.891 1.00 0.00 C +HETATM 27 C25 UNL 1 -5.892 2.183 -2.442 1.00 0.00 C +HETATM 28 N3 UNL 1 -5.618 1.036 -1.782 1.00 0.00 N +HETATM 29 C26 UNL 1 -5.019 -1.378 -0.409 1.00 0.00 C +HETATM 30 C27 UNL 1 4.869 -2.257 0.421 1.00 0.00 C +HETATM 31 C28 UNL 1 6.196 -1.965 0.158 1.00 0.00 C +HETATM 32 N4 UNL 1 6.685 -0.712 0.036 1.00 0.00 N +HETATM 33 C29 UNL 1 7.733 1.916 -0.233 1.00 0.00 C +HETATM 34 H1 UNL 1 10.217 3.518 0.327 1.00 0.00 H +HETATM 35 H2 UNL 1 10.103 2.677 -1.239 1.00 0.00 H +HETATM 36 H3 UNL 1 9.819 4.416 -1.158 1.00 0.00 H +HETATM 37 H4 UNL 1 7.654 5.312 -0.275 1.00 0.00 H +HETATM 38 H5 UNL 1 5.272 4.783 0.197 1.00 0.00 H +HETATM 39 H6 UNL 1 3.788 0.954 0.554 1.00 0.00 H +HETATM 40 H7 UNL 1 2.104 -0.623 1.437 1.00 0.00 H +HETATM 41 H8 UNL 1 2.423 -2.346 1.477 1.00 0.00 H +HETATM 42 H9 UNL 1 2.095 -2.487 -1.012 1.00 0.00 H +HETATM 43 H10 UNL 1 1.892 -0.744 -1.093 1.00 0.00 H +HETATM 44 H11 UNL 1 -0.270 -1.713 -1.213 1.00 0.00 H +HETATM 45 H12 UNL 1 -0.156 -0.903 0.345 1.00 0.00 H +HETATM 46 H13 UNL 1 0.308 -3.114 1.450 1.00 0.00 H +HETATM 47 H14 UNL 1 0.188 -3.921 -0.110 1.00 0.00 H +HETATM 48 H15 UNL 1 -2.047 -2.335 1.262 1.00 0.00 H +HETATM 49 H16 UNL 1 -1.858 -4.085 1.324 1.00 0.00 H +HETATM 50 H17 UNL 1 -2.400 -2.445 -1.209 1.00 0.00 H +HETATM 51 H18 UNL 1 -2.052 -4.170 -1.195 1.00 0.00 H +HETATM 52 H19 UNL 1 -4.050 -4.591 0.239 1.00 0.00 H +HETATM 53 H20 UNL 1 -4.447 -3.903 -1.320 1.00 0.00 H +HETATM 54 H21 UNL 1 -4.971 -3.544 2.208 1.00 0.00 H +HETATM 55 H22 UNL 1 -6.215 -1.632 3.191 1.00 0.00 H +HETATM 56 H23 UNL 1 -7.077 1.851 1.158 1.00 0.00 H +HETATM 57 H24 UNL 1 -7.051 4.916 0.598 1.00 0.00 H +HETATM 58 H25 UNL 1 -8.319 4.858 -0.650 1.00 0.00 H +HETATM 59 H26 UNL 1 -8.489 3.888 0.813 1.00 0.00 H +HETATM 60 H27 UNL 1 -6.762 4.142 -2.477 1.00 0.00 H +HETATM 61 H28 UNL 1 -5.523 2.226 -3.463 1.00 0.00 H +HETATM 62 H29 UNL 1 -4.696 -1.268 -1.441 1.00 0.00 H +HETATM 63 H30 UNL 1 4.544 -3.288 0.502 1.00 0.00 H +HETATM 64 H31 UNL 1 6.926 -2.759 0.031 1.00 0.00 H +HETATM 65 H32 UNL 1 8.408 1.071 -0.338 1.00 0.00 H +CONECT 1 2 34 35 36 +CONECT 2 3 3 33 +CONECT 3 4 37 +CONECT 4 5 5 38 +CONECT 5 6 +CONECT 6 7 33 33 +CONECT 7 8 8 32 +CONECT 8 9 39 +CONECT 9 10 30 30 +CONECT 10 11 40 41 +CONECT 11 12 42 43 +CONECT 12 13 44 45 +CONECT 13 14 46 47 +CONECT 14 15 48 49 +CONECT 15 16 50 51 +CONECT 16 17 52 53 +CONECT 17 18 18 29 +CONECT 18 19 54 +CONECT 19 20 20 55 +CONECT 20 21 +CONECT 21 22 29 29 +CONECT 22 23 23 28 +CONECT 23 24 56 +CONECT 24 25 26 26 +CONECT 25 57 58 59 +CONECT 26 27 60 +CONECT 27 28 28 61 +CONECT 29 62 +CONECT 30 31 63 +CONECT 31 32 32 64 +CONECT 33 65 +END diff --git a/structures_3d/YUBPIUSESBWVSR-UHFFFAOYSA-N.sdf b/structures_3d/YUBPIUSESBWVSR-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3197b6a0a6cefc2f8808df29f8bf568b8443924c --- /dev/null +++ b/structures_3d/YUBPIUSESBWVSR-UHFFFAOYSA-N.sdf @@ -0,0 +1,138 @@ + + RDKit 3D + + 65 68 0 0 0 0 0 0 0 0999 V2000 + 9.6727 3.4727 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2177 3.2223 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3277 4.2799 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0011 3.9886 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5110 2.7354 0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3790 1.6950 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8164 0.3286 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4620 0.1075 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9759 -1.1990 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5146 -1.4525 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7228 -1.6192 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2130 -1.7598 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1776 -3.0642 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6875 -3.2018 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4860 -3.3539 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9658 -3.6755 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7317 -2.5543 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1669 -2.6573 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8590 -1.5933 2.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1433 -0.4510 1.5033 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7226 -0.3417 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0460 0.9242 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7516 1.9603 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0384 3.1339 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7636 4.2644 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5839 3.2466 -1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8916 2.1826 -2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6177 1.0359 -1.7822 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0193 -1.3784 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8691 -2.2567 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1956 -1.9650 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6850 -0.7118 0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7332 1.9164 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2167 3.5184 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1029 2.6774 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8194 4.4159 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6537 5.3117 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2719 4.7829 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7877 0.9536 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1038 -0.6231 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4233 -2.3457 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0949 -2.4866 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8917 -0.7438 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2699 -1.7130 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1562 -0.9029 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3085 -3.1139 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1879 -3.9209 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0465 -2.3350 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8583 -4.0849 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4000 -2.4446 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0524 -4.1704 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0504 -4.5911 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4467 -3.9028 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9715 -3.5435 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2149 -1.6321 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0766 1.8506 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0507 4.9163 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3188 4.8578 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4893 3.8878 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7624 4.1416 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5234 2.2264 -3.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6959 -1.2676 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5437 -3.2883 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9258 -2.7593 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4076 1.0705 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 24 26 2 0 + 26 27 1 0 + 27 28 2 0 + 21 29 2 0 + 9 30 2 0 + 30 31 1 0 + 31 32 2 0 + 6 33 2 0 + 33 2 1 0 + 32 7 1 0 + 29 17 1 0 + 28 22 1 0 + 1 34 1 0 + 1 35 1 0 + 1 36 1 0 + 3 37 1 0 + 4 38 1 0 + 8 39 1 0 + 10 40 1 0 + 10 41 1 0 + 11 42 1 0 + 11 43 1 0 + 12 44 1 0 + 12 45 1 0 + 13 46 1 0 + 13 47 1 0 + 14 48 1 0 + 14 49 1 0 + 15 50 1 0 + 15 51 1 0 + 16 52 1 0 + 16 53 1 0 + 18 54 1 0 + 19 55 1 0 + 23 56 1 0 + 25 57 1 0 + 25 58 1 0 + 25 59 1 0 + 26 60 1 0 + 27 61 1 0 + 29 62 1 0 + 30 63 1 0 + 31 64 1 0 + 33 65 1 0 +M END diff --git a/structures_3d/YUBPIUSESBWVSR-UHFFFAOYSA-N.xyz b/structures_3d/YUBPIUSESBWVSR-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..78771370c200a5beeaec3a8c7886fe17cefab595 --- /dev/null +++ b/structures_3d/YUBPIUSESBWVSR-UHFFFAOYSA-N.xyz @@ -0,0 +1,67 @@ +65 + +C 9.672742 3.472698 -0.620957 +C 8.217741 3.222271 -0.366192 +C 7.327669 4.279854 -0.199969 +C 6.001103 3.988556 0.065211 +N 5.511045 2.735371 0.183373 +C 6.379009 1.695028 0.036828 +C 5.816366 0.328555 0.180166 +C 4.462017 0.107498 0.448092 +C 3.975892 -1.198960 0.577210 +C 2.514621 -1.452521 0.847926 +C 1.722826 -1.619207 -0.451768 +C 0.213001 -1.759815 -0.230940 +C -0.177618 -3.064204 0.469273 +C -1.687483 -3.201834 0.695404 +C -2.486038 -3.353942 -0.603937 +C -3.965843 -3.675458 -0.359634 +C -4.731728 -2.554331 0.294964 +C -5.166869 -2.657295 1.614356 +C -5.858978 -1.593292 2.165639 +N -6.143327 -0.451006 1.503298 +C -5.722640 -0.341698 0.211871 +C -6.045967 0.924156 -0.493204 +C -6.751573 1.960312 0.126226 +C -7.038376 3.133882 -0.579662 +C -7.763608 4.264411 0.084136 +C -6.583941 3.246624 -1.890822 +C -5.891577 2.182556 -2.441604 +N -5.617672 1.035898 -1.782171 +C -5.019333 -1.378367 -0.408914 +C 4.869067 -2.256666 0.421319 +C 6.195642 -1.965039 0.157514 +N 6.684996 -0.711833 0.036096 +C 7.733153 1.916443 -0.232571 +H 10.216702 3.518354 0.327494 +H 10.102913 2.677419 -1.238781 +H 9.819354 4.415876 -1.157776 +H 7.653737 5.311661 -0.274759 +H 5.271934 4.782920 0.196927 +H 3.787695 0.953553 0.554132 +H 2.103841 -0.623050 1.437194 +H 2.423262 -2.345736 1.476714 +H 2.094886 -2.486587 -1.011648 +H 1.891733 -0.743846 -1.092532 +H -0.269923 -1.713033 -1.213367 +H -0.156205 -0.902860 0.345189 +H 0.308492 -3.113886 1.449930 +H 0.187894 -3.920858 -0.109606 +H -2.046523 -2.335029 1.262362 +H -1.858300 -4.084939 1.323637 +H -2.400036 -2.444627 -1.208906 +H -2.052354 -4.170396 -1.194531 +H -4.050386 -4.591070 0.239210 +H -4.446660 -3.902796 -1.319873 +H -4.971488 -3.543547 2.208421 +H -6.214924 -1.632140 3.191244 +H -7.076559 1.850590 1.157740 +H -7.050716 4.916298 0.598300 +H -8.318776 4.857840 -0.649951 +H -8.489331 3.887840 0.812654 +H -6.762351 4.141639 -2.477080 +H -5.523441 2.226410 -3.462689 +H -4.695886 -1.267626 -1.440853 +H 4.543699 -3.288260 0.501707 +H 6.925816 -2.759256 0.030837 +H 8.407583 1.070501 -0.338354 diff --git a/structures_3d/YURNMAMWHBVCPP-UHFFFAOYSA-N.pdb b/structures_3d/YURNMAMWHBVCPP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b72232d48800bbd610bb7160959494c0040f88ae --- /dev/null +++ b/structures_3d/YURNMAMWHBVCPP-UHFFFAOYSA-N.pdb @@ -0,0 +1,163 @@ +HETATM 1 O1 UNL 1 1.722 -0.744 -0.244 1.00 0.00 O1- +HETATM 2 C1 UNL 1 0.921 0.191 0.086 1.00 0.00 C +HETATM 3 O2 UNL 1 1.241 1.347 0.517 1.00 0.00 O +HETATM 4 C2 UNL 1 -0.606 -0.119 -0.054 1.00 0.00 C +HETATM 5 F1 UNL 1 -0.927 -0.426 -1.342 1.00 0.00 F +HETATM 6 F2 UNL 1 -1.389 0.932 0.317 1.00 0.00 F +HETATM 7 F3 UNL 1 -0.963 -1.181 0.721 1.00 0.00 F +HETATM 8 C3 UNL 1 -4.831 2.333 4.040 1.00 0.00 C +HETATM 9 O3 UNL 1 -4.399 2.877 2.800 1.00 0.00 O +HETATM 10 C4 UNL 1 -3.162 2.512 2.353 1.00 0.00 C +HETATM 11 C5 UNL 1 -2.298 1.609 2.969 1.00 0.00 C +HETATM 12 C6 UNL 1 -1.056 1.316 2.390 1.00 0.00 C +HETATM 13 C7 UNL 1 -0.670 1.920 1.190 1.00 0.00 C +HETATM 14 C8 UNL 1 -1.519 2.853 0.596 1.00 0.00 C +HETATM 15 C9 UNL 1 -2.764 3.131 1.167 1.00 0.00 C +HETATM 16 N1 UNL 1 0.578 1.663 0.584 1.00 0.00 N +HETATM 17 C10 UNL 1 1.279 0.474 0.692 1.00 0.00 C +HETATM 18 O4 UNL 1 0.727 -0.575 1.019 1.00 0.00 O +HETATM 19 N2 UNL 1 2.603 0.649 0.371 1.00 0.00 N +HETATM 20 C11 UNL 1 3.742 -0.193 0.483 1.00 0.00 C +HETATM 21 C12 UNL 1 4.879 0.311 -0.176 1.00 0.00 C +HETATM 22 C13 UNL 1 6.104 -0.367 -0.185 1.00 0.00 C +HETATM 23 C14 UNL 1 6.260 -1.583 0.481 1.00 0.00 C +HETATM 24 C15 UNL 1 5.131 -2.080 1.159 1.00 0.00 C +HETATM 25 C16 UNL 1 3.888 -1.409 1.173 1.00 0.00 C +HETATM 26 C17 UNL 1 2.862 -2.059 1.931 1.00 0.00 C +HETATM 27 C18 UNL 1 1.938 -2.613 2.461 1.00 0.00 C +HETATM 28 C19 UNL 1 0.643 -3.085 2.808 1.00 0.00 C +HETATM 29 C20 UNL 1 0.370 -4.139 3.665 1.00 0.00 C +HETATM 30 C21 UNL 1 -0.962 -4.520 3.845 1.00 0.00 C +HETATM 31 C22 UNL 1 -1.981 -3.853 3.157 1.00 0.00 C +HETATM 32 C23 UNL 1 -1.641 -2.805 2.311 1.00 0.00 C +HETATM 33 N3 UNL 1 -0.359 -2.458 2.184 1.00 0.00 N1+ +HETATM 34 C24 UNL 1 -2.578 -2.072 1.527 1.00 0.00 C +HETATM 35 C25 UNL 1 -3.274 -1.391 0.822 1.00 0.00 C +HETATM 36 C26 UNL 1 -4.044 -0.511 -0.014 1.00 0.00 C +HETATM 37 C27 UNL 1 -5.373 -0.255 0.356 1.00 0.00 C +HETATM 38 C28 UNL 1 -6.189 0.634 -0.370 1.00 0.00 C +HETATM 39 C29 UNL 1 -5.615 1.256 -1.488 1.00 0.00 C +HETATM 40 C30 UNL 1 -4.289 1.007 -1.866 1.00 0.00 C +HETATM 41 C31 UNL 1 -3.485 0.131 -1.136 1.00 0.00 C +HETATM 42 N4 UNL 1 -2.146 -0.140 -1.515 1.00 0.00 N +HETATM 43 C32 UNL 1 -1.317 0.686 -2.262 1.00 0.00 C +HETATM 44 O5 UNL 1 -1.590 1.823 -2.618 1.00 0.00 O +HETATM 45 N5 UNL 1 -0.100 0.056 -2.477 1.00 0.00 N +HETATM 46 C33 UNL 1 1.097 0.634 -2.942 1.00 0.00 C +HETATM 47 C34 UNL 1 1.275 2.004 -3.147 1.00 0.00 C +HETATM 48 C35 UNL 1 2.519 2.512 -3.545 1.00 0.00 C +HETATM 49 C36 UNL 1 3.599 1.655 -3.741 1.00 0.00 C +HETATM 50 C37 UNL 1 3.423 0.286 -3.540 1.00 0.00 C +HETATM 51 C38 UNL 1 2.182 -0.223 -3.148 1.00 0.00 C +HETATM 52 O6 UNL 1 4.864 2.025 -4.101 1.00 0.00 O +HETATM 53 C39 UNL 1 5.040 3.367 -4.541 1.00 0.00 C +HETATM 54 C40 UNL 1 -7.638 0.899 0.075 1.00 0.00 C +HETATM 55 C41 UNL 1 -8.407 1.874 -0.844 1.00 0.00 C +HETATM 56 C42 UNL 1 -8.429 -0.427 0.093 1.00 0.00 C +HETATM 57 C43 UNL 1 -7.639 1.511 1.493 1.00 0.00 C +HETATM 58 C44 UNL 1 7.587 -2.362 0.500 1.00 0.00 C +HETATM 59 C45 UNL 1 7.375 -3.764 -0.113 1.00 0.00 C +HETATM 60 C46 UNL 1 8.721 -1.682 -0.301 1.00 0.00 C +HETATM 61 C47 UNL 1 8.081 -2.512 1.955 1.00 0.00 C +HETATM 62 H1 UNL 1 -5.823 2.741 4.258 1.00 0.00 H +HETATM 63 H2 UNL 1 -4.925 1.244 3.980 1.00 0.00 H +HETATM 64 H3 UNL 1 -4.162 2.628 4.855 1.00 0.00 H +HETATM 65 H4 UNL 1 -2.554 1.133 3.909 1.00 0.00 H +HETATM 66 H5 UNL 1 -0.382 0.652 2.921 1.00 0.00 H +HETATM 67 H6 UNL 1 -1.253 3.352 -0.333 1.00 0.00 H +HETATM 68 H7 UNL 1 -3.432 3.837 0.677 1.00 0.00 H +HETATM 69 H8 UNL 1 0.808 2.246 -0.213 1.00 0.00 H +HETATM 70 H9 UNL 1 2.790 1.538 -0.077 1.00 0.00 H +HETATM 71 H10 UNL 1 4.834 1.253 -0.724 1.00 0.00 H +HETATM 72 H11 UNL 1 6.925 0.093 -0.731 1.00 0.00 H +HETATM 73 H12 UNL 1 5.217 -3.022 1.702 1.00 0.00 H +HETATM 74 H13 UNL 1 1.170 -4.666 4.180 1.00 0.00 H +HETATM 75 H14 UNL 1 -1.206 -5.347 4.512 1.00 0.00 H +HETATM 76 H15 UNL 1 -3.017 -4.159 3.282 1.00 0.00 H +HETATM 77 H16 UNL 1 -0.101 -1.665 1.577 1.00 0.00 H +HETATM 78 H17 UNL 1 -5.776 -0.749 1.239 1.00 0.00 H +HETATM 79 H18 UNL 1 -6.180 1.954 -2.101 1.00 0.00 H +HETATM 80 H19 UNL 1 -3.915 1.512 -2.754 1.00 0.00 H +HETATM 81 H20 UNL 1 -1.655 -0.816 -0.955 1.00 0.00 H +HETATM 82 H21 UNL 1 -0.121 -0.953 -2.436 1.00 0.00 H +HETATM 83 H22 UNL 1 0.461 2.712 -3.016 1.00 0.00 H +HETATM 84 H23 UNL 1 2.605 3.584 -3.697 1.00 0.00 H +HETATM 85 H24 UNL 1 4.261 -0.391 -3.693 1.00 0.00 H +HETATM 86 H25 UNL 1 2.090 -1.296 -3.000 1.00 0.00 H +HETATM 87 H26 UNL 1 4.377 3.600 -5.381 1.00 0.00 H +HETATM 88 H27 UNL 1 6.072 3.472 -4.889 1.00 0.00 H +HETATM 89 H28 UNL 1 4.893 4.070 -3.715 1.00 0.00 H +HETATM 90 H29 UNL 1 -8.473 1.494 -1.870 1.00 0.00 H +HETATM 91 H30 UNL 1 -9.434 2.025 -0.490 1.00 0.00 H +HETATM 92 H31 UNL 1 -7.930 2.861 -0.875 1.00 0.00 H +HETATM 93 H32 UNL 1 -9.476 -0.259 0.371 1.00 0.00 H +HETATM 94 H33 UNL 1 -8.418 -0.907 -0.893 1.00 0.00 H +HETATM 95 H34 UNL 1 -8.020 -1.145 0.813 1.00 0.00 H +HETATM 96 H35 UNL 1 -7.068 2.446 1.518 1.00 0.00 H +HETATM 97 H36 UNL 1 -8.659 1.734 1.826 1.00 0.00 H +HETATM 98 H37 UNL 1 -7.199 0.836 2.235 1.00 0.00 H +HETATM 99 H38 UNL 1 8.314 -4.327 -0.145 1.00 0.00 H +HETATM 100 H39 UNL 1 6.661 -4.364 0.462 1.00 0.00 H +HETATM 101 H40 UNL 1 6.993 -3.692 -1.138 1.00 0.00 H +HETATM 102 H41 UNL 1 8.959 -0.690 0.101 1.00 0.00 H +HETATM 103 H42 UNL 1 8.456 -1.568 -1.358 1.00 0.00 H +HETATM 104 H43 UNL 1 9.643 -2.275 -0.261 1.00 0.00 H +HETATM 105 H44 UNL 1 8.213 -1.533 2.429 1.00 0.00 H +HETATM 106 H45 UNL 1 9.044 -3.034 1.993 1.00 0.00 H +HETATM 107 H46 UNL 1 7.381 -3.085 2.573 1.00 0.00 H +CONECT 1 2 +CONECT 2 3 3 4 +CONECT 4 5 6 7 +CONECT 8 9 62 63 64 +CONECT 9 10 +CONECT 10 11 15 15 +CONECT 11 12 12 65 +CONECT 12 13 66 +CONECT 13 14 14 16 +CONECT 14 15 67 +CONECT 15 68 +CONECT 16 17 69 +CONECT 17 18 18 19 +CONECT 19 20 70 +CONECT 20 21 25 25 +CONECT 21 22 22 71 +CONECT 22 23 72 +CONECT 23 24 24 58 +CONECT 24 25 73 +CONECT 25 26 +CONECT 26 27 27 27 +CONECT 27 28 +CONECT 28 29 33 33 +CONECT 29 30 30 74 +CONECT 30 31 75 +CONECT 31 32 32 76 +CONECT 32 33 34 +CONECT 33 77 +CONECT 34 35 35 35 +CONECT 35 36 +CONECT 36 37 41 41 +CONECT 37 38 38 78 +CONECT 38 39 54 +CONECT 39 40 40 79 +CONECT 40 41 80 +CONECT 41 42 +CONECT 42 43 81 +CONECT 43 44 44 45 +CONECT 45 46 82 +CONECT 46 47 51 51 +CONECT 47 48 48 83 +CONECT 48 49 84 +CONECT 49 50 50 52 +CONECT 50 51 85 +CONECT 51 86 +CONECT 52 53 +CONECT 53 87 88 89 +CONECT 54 55 56 57 +CONECT 55 90 91 92 +CONECT 56 93 94 95 +CONECT 57 96 97 98 +CONECT 58 59 60 61 +CONECT 59 99 100 101 +CONECT 60 102 103 104 +CONECT 61 105 106 107 +END diff --git a/structures_3d/YURNMAMWHBVCPP-UHFFFAOYSA-N.sdf b/structures_3d/YURNMAMWHBVCPP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..624470f75fa90c8d7f8c0e558f2247ff86ecbdd5 --- /dev/null +++ b/structures_3d/YURNMAMWHBVCPP-UHFFFAOYSA-N.sdf @@ -0,0 +1,223 @@ + + RDKit 3D + +107110 0 0 0 0 0 0 0 0999 V2000 + 1.7225 -0.7439 -0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9212 0.1913 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2413 1.3466 0.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6060 -0.1188 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9272 -0.4262 -1.3423 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3886 0.9324 0.3170 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9632 -1.1814 0.7207 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8308 2.3333 4.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3992 2.8773 2.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1620 2.5122 2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2976 1.6095 2.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0563 1.3158 2.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6704 1.9199 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5191 2.8531 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7642 3.1312 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5775 1.6629 0.5838 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2790 0.4738 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7265 -0.5747 1.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6031 0.6494 0.3709 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7424 -0.1934 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8786 0.3110 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1043 -0.3671 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2598 -1.5832 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1310 -2.0802 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8879 -1.4088 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8621 -2.0590 1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9381 -2.6131 2.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6432 -3.0853 2.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3703 -4.1387 3.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9618 -4.5197 3.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9806 -3.8529 3.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6408 -2.8047 2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3595 -2.4581 2.1838 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5777 -2.0724 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2737 -1.3915 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0436 -0.5115 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3734 -0.2549 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1888 0.6340 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6155 1.2556 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2888 1.0072 -1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4852 0.1310 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1455 -0.1404 -1.5152 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3171 0.6856 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5905 1.8231 -2.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1004 0.0556 -2.4772 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0971 0.6339 -2.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2746 2.0035 -3.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5188 2.5124 -3.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5990 1.6553 -3.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4232 0.2865 -3.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1824 -0.2231 -3.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8637 2.0246 -4.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0396 3.3670 -4.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6383 0.8988 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4069 1.8744 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4290 -0.4274 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6388 1.5105 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5868 -2.3622 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3745 -3.7637 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7208 -1.6820 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0806 -2.5123 1.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8225 2.7412 4.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9246 1.2440 3.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1617 2.6276 4.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5541 1.1331 3.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3825 0.6516 2.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2529 3.3523 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4322 3.8374 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8083 2.2458 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7904 1.5379 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8342 1.2525 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9248 0.0929 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2173 -3.0218 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1700 -4.6663 4.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2061 -5.3471 4.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0172 -4.1589 3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1014 -1.6654 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7759 -0.7490 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1802 1.9540 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9147 1.5116 -2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6554 -0.8164 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1212 -0.9528 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4612 2.7116 -3.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6052 3.5842 -3.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2609 -0.3910 -3.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0903 -1.2956 -2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3775 3.6004 -5.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0716 3.4719 -4.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8931 4.0704 -3.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4726 1.4941 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4337 2.0253 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9300 2.8610 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4762 -0.2594 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4178 -0.9066 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0198 -1.1452 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0680 2.4462 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6588 1.7338 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1985 0.8363 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3143 -4.3274 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6614 -4.3642 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9928 -3.6924 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9590 -0.6900 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4560 -1.5683 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6426 -2.2747 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2128 -1.5328 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0439 -3.0344 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3811 -3.0853 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 3 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 32 34 1 0 + 34 35 3 0 + 35 36 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 2 0 + 43 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 2 0 + 48 49 1 0 + 49 50 2 0 + 50 51 1 0 + 49 52 1 0 + 52 53 1 0 + 38 54 1 0 + 54 55 1 0 + 54 56 1 0 + 54 57 1 0 + 23 58 1 0 + 58 59 1 0 + 58 60 1 0 + 58 61 1 0 + 15 10 2 0 + 25 20 2 0 + 33 28 2 0 + 41 36 2 0 + 51 46 2 0 + 8 62 1 0 + 8 63 1 0 + 8 64 1 0 + 11 65 1 0 + 12 66 1 0 + 14 67 1 0 + 15 68 1 0 + 16 69 1 0 + 19 70 1 0 + 21 71 1 0 + 22 72 1 0 + 24 73 1 0 + 29 74 1 0 + 30 75 1 0 + 31 76 1 0 + 33 77 1 0 + 37 78 1 0 + 39 79 1 0 + 40 80 1 0 + 42 81 1 0 + 45 82 1 0 + 47 83 1 0 + 48 84 1 0 + 50 85 1 0 + 51 86 1 0 + 53 87 1 0 + 53 88 1 0 + 53 89 1 0 + 55 90 1 0 + 55 91 1 0 + 55 92 1 0 + 56 93 1 0 + 56 94 1 0 + 56 95 1 0 + 57 96 1 0 + 57 97 1 0 + 57 98 1 0 + 59 99 1 0 + 59100 1 0 + 59101 1 0 + 60102 1 0 + 60103 1 0 + 60104 1 0 + 61105 1 0 + 61106 1 0 + 61107 1 0 +M CHG 2 1 -1 33 1 +M END diff --git a/structures_3d/YURNMAMWHBVCPP-UHFFFAOYSA-N.xyz b/structures_3d/YURNMAMWHBVCPP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b6d369f587388c10e5fbc455478ce229a101a683 --- /dev/null +++ b/structures_3d/YURNMAMWHBVCPP-UHFFFAOYSA-N.xyz @@ -0,0 +1,109 @@ +107 + +O 1.722471 -0.743869 -0.244410 +C 0.921233 0.191324 0.086144 +O 1.241254 1.346567 0.516934 +C -0.605978 -0.118766 -0.054100 +F -0.927175 -0.426238 -1.342300 +F -1.388628 0.932381 0.316986 +F -0.963176 -1.181399 0.720747 +C -4.830837 2.333275 4.040196 +O -4.399246 2.877294 2.800361 +C -3.161980 2.512223 2.352514 +C -2.297622 1.609452 2.969395 +C -1.056333 1.315750 2.389840 +C -0.670391 1.919891 1.189580 +C -1.519093 2.853130 0.595877 +C -2.764181 3.131190 1.166671 +N 0.577544 1.662941 0.583794 +C 1.279017 0.473754 0.692215 +O 0.726526 -0.574696 1.019286 +N 2.603123 0.649419 0.370925 +C 3.742357 -0.193350 0.482610 +C 4.878582 0.310982 -0.176487 +C 6.104347 -0.367120 -0.184895 +C 6.259840 -1.583159 0.481483 +C 5.130978 -2.080195 1.158819 +C 3.887926 -1.408789 1.173479 +C 2.862118 -2.058966 1.930557 +C 1.938137 -2.613122 2.461296 +C 0.643177 -3.085279 2.808125 +C 0.370321 -4.138724 3.665360 +C -0.961816 -4.519674 3.845205 +C -1.980640 -3.852938 3.157340 +C -1.640770 -2.804742 2.310753 +N -0.359482 -2.458141 2.183844 +C -2.577688 -2.072379 1.526525 +C -3.273704 -1.391474 0.822298 +C -4.043592 -0.511460 -0.014372 +C -5.373364 -0.254941 0.356395 +C -6.188790 0.634012 -0.370013 +C -5.615472 1.255619 -1.487840 +C -4.288836 1.007151 -1.866159 +C -3.485164 0.131002 -1.136036 +N -2.145528 -0.140424 -1.515239 +C -1.317147 0.685570 -2.261954 +O -1.590464 1.823137 -2.617514 +N -0.100420 0.055570 -2.477161 +C 1.097146 0.633938 -2.942100 +C 1.274583 2.003511 -3.146891 +C 2.518767 2.512428 -3.545318 +C 3.599044 1.655280 -3.740836 +C 3.423153 0.286478 -3.540464 +C 2.182376 -0.223077 -3.148029 +O 4.863666 2.024564 -4.100656 +C 5.039556 3.367020 -4.540567 +C -7.638270 0.898779 0.075288 +C -8.406948 1.874397 -0.844371 +C -8.428955 -0.427420 0.093490 +C -7.638764 1.510511 1.492540 +C 7.586820 -2.362233 0.499534 +C 7.374539 -3.763727 -0.112719 +C 8.720776 -1.682009 -0.300603 +C 8.080641 -2.512320 1.954542 +H -5.822514 2.741232 4.258005 +H -4.924628 1.243952 3.979574 +H -4.161706 2.627589 4.855398 +H -2.554063 1.133074 3.909362 +H -0.382452 0.651596 2.920835 +H -1.252900 3.352330 -0.333098 +H -3.432238 3.837400 0.677344 +H 0.808345 2.245806 -0.212751 +H 2.790370 1.537903 -0.077482 +H 4.834197 1.252528 -0.723650 +H 6.924801 0.092906 -0.731111 +H 5.217281 -3.021767 1.701574 +H 1.169996 -4.666284 4.179839 +H -1.206146 -5.347127 4.512032 +H -3.017234 -4.158920 3.281781 +H -0.101384 -1.665390 1.576517 +H -5.775860 -0.749026 1.238565 +H -6.180177 1.954036 -2.101168 +H -3.914689 1.511561 -2.753795 +H -1.655412 -0.816444 -0.955023 +H -0.121204 -0.952790 -2.435977 +H 0.461249 2.711617 -3.016388 +H 2.605170 3.584226 -3.696788 +H 4.260898 -0.390963 -3.693071 +H 2.090318 -1.295604 -2.999777 +H 4.377461 3.600420 -5.381153 +H 6.071569 3.471919 -4.888781 +H 4.893084 4.070437 -3.714542 +H -8.472637 1.494054 -1.870432 +H -9.433720 2.025318 -0.489878 +H -7.930024 2.860989 -0.875300 +H -9.476242 -0.259416 0.370824 +H -8.417767 -0.906647 -0.892651 +H -8.019818 -1.145202 0.812760 +H -7.067988 2.446207 1.517662 +H -8.658776 1.733752 1.826495 +H -7.198530 0.836251 2.235246 +H 8.314308 -4.327376 -0.145098 +H 6.661354 -4.364204 0.462478 +H 6.992767 -3.692390 -1.138133 +H 8.958976 -0.689999 0.100582 +H 8.455989 -1.568253 -1.358322 +H 9.642646 -2.274696 -0.261145 +H 8.212836 -1.532783 2.429206 +H 9.043872 -3.034418 1.993126 +H 7.381062 -3.085314 2.572895 diff --git a/structures_3d/YVCOJTATJWDGEU-UHFFFAOYSA-N.pdb b/structures_3d/YVCOJTATJWDGEU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8aa61bd0fa544ac071342d41c4b96f22b7fa77b --- /dev/null +++ b/structures_3d/YVCOJTATJWDGEU-UHFFFAOYSA-N.pdb @@ -0,0 +1,30 @@ +HETATM 1 C1 UNL 1 3.410 -0.457 0.082 1.00 0.00 C +HETATM 2 C2 UNL 1 2.023 -0.134 0.507 1.00 0.00 C +HETATM 3 C3 UNL 1 1.050 0.534 -0.439 1.00 0.00 C +HETATM 4 O1 UNL 1 1.740 1.263 0.598 1.00 0.00 O +HETATM 5 C4 UNL 1 -0.428 0.302 -0.272 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.013 -0.927 -0.622 1.00 0.00 C +HETATM 7 C6 UNL 1 -2.385 -1.148 -0.481 1.00 0.00 C +HETATM 8 C7 UNL 1 -3.205 -0.137 0.014 1.00 0.00 C +HETATM 9 C8 UNL 1 -2.652 1.091 0.365 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.279 1.305 0.221 1.00 0.00 C +HETATM 11 H1 UNL 1 4.087 -0.416 0.941 1.00 0.00 H +HETATM 12 H2 UNL 1 3.781 0.239 -0.677 1.00 0.00 H +HETATM 13 H3 UNL 1 3.449 -1.468 -0.335 1.00 0.00 H +HETATM 14 H4 UNL 1 1.653 -0.780 1.292 1.00 0.00 H +HETATM 15 H5 UNL 1 1.387 0.721 -1.455 1.00 0.00 H +HETATM 16 H6 UNL 1 -0.387 -1.728 -1.012 1.00 0.00 H +HETATM 17 H7 UNL 1 -2.813 -2.108 -0.757 1.00 0.00 H +HETATM 18 H8 UNL 1 -4.273 -0.306 0.125 1.00 0.00 H +HETATM 19 H9 UNL 1 -3.286 1.884 0.752 1.00 0.00 H +HETATM 20 H10 UNL 1 -0.859 2.270 0.501 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 4 14 +CONECT 3 4 5 15 +CONECT 5 6 6 10 +CONECT 6 7 16 +CONECT 7 8 8 17 +CONECT 8 9 18 +CONECT 9 10 10 19 +CONECT 10 20 +END diff --git a/structures_3d/YVCOJTATJWDGEU-UHFFFAOYSA-N.sdf b/structures_3d/YVCOJTATJWDGEU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..be3651c9415aba2181c3173b9a9369dd8e7ba4d8 --- /dev/null +++ b/structures_3d/YVCOJTATJWDGEU-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 3.4101 -0.4570 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0231 -0.1341 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0500 0.5338 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7399 1.2627 0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4283 0.3016 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0126 -0.9275 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3854 -1.1478 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2050 -0.1371 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6522 1.0910 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2789 1.3051 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0870 -0.4161 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7809 0.2393 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4489 -1.4679 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6529 -0.7797 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3873 0.7215 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3872 -1.7278 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8126 -2.1081 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2727 -0.3058 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2861 1.8843 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8592 2.2697 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 4 2 1 0 + 10 5 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 6 16 1 0 + 7 17 1 0 + 8 18 1 0 + 9 19 1 0 + 10 20 1 0 +M END diff --git a/structures_3d/YVCOJTATJWDGEU-UHFFFAOYSA-N.xyz b/structures_3d/YVCOJTATJWDGEU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c2777b2050dc98638e2df4cc1e7120e4c29781ab --- /dev/null +++ b/structures_3d/YVCOJTATJWDGEU-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 3.410075 -0.457037 0.082354 +C 2.023115 -0.134114 0.507399 +C 1.050012 0.533822 -0.439358 +O 1.739856 1.262709 0.597932 +C -0.428265 0.301602 -0.271582 +C -1.012568 -0.927459 -0.621932 +C -2.385394 -1.147818 -0.480674 +C -3.204962 -0.137121 0.013514 +C -2.652158 1.091006 0.364538 +C -1.278932 1.305148 0.220577 +H 4.087000 -0.416080 0.941209 +H 3.780906 0.239310 -0.676914 +H 3.448856 -1.467891 -0.334791 +H 1.652892 -0.779742 1.292354 +H 1.387273 0.721458 -1.454567 +H -0.387167 -1.727844 -1.011751 +H -2.812592 -2.108121 -0.757146 +H -4.272657 -0.305790 0.125090 +H -3.286135 1.884294 0.751626 +H -0.859153 2.269667 0.501213 diff --git a/structures_3d/YVHAIVPPUIZFBA-UHFFFAOYSA-N.pdb b/structures_3d/YVHAIVPPUIZFBA-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c4b3e811d394d5212e9359326173a426660ec525 --- /dev/null +++ b/structures_3d/YVHAIVPPUIZFBA-UHFFFAOYSA-N.pdb @@ -0,0 +1,30 @@ +HETATM 1 C1 UNL 1 -1.386 1.346 0.759 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.242 0.451 -0.137 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.343 -0.707 -0.558 1.00 0.00 C +HETATM 4 C4 UNL 1 0.067 -0.128 -0.478 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.002 0.704 0.803 1.00 0.00 C +HETATM 6 C6 UNL 1 1.143 -1.207 -0.452 1.00 0.00 C +HETATM 7 C7 UNL 1 2.522 -0.612 -0.475 1.00 0.00 C +HETATM 8 O1 UNL 1 3.277 -0.504 0.476 1.00 0.00 O +HETATM 9 O2 UNL 1 2.880 -0.170 -1.695 1.00 0.00 O +HETATM 10 H1 UNL 1 -1.327 2.353 0.330 1.00 0.00 H +HETATM 11 H2 UNL 1 -1.810 1.441 1.763 1.00 0.00 H +HETATM 12 H3 UNL 1 -2.572 1.015 -1.017 1.00 0.00 H +HETATM 13 H4 UNL 1 -3.139 0.094 0.379 1.00 0.00 H +HETATM 14 H5 UNL 1 -1.588 -1.071 -1.561 1.00 0.00 H +HETATM 15 H6 UNL 1 -1.463 -1.542 0.142 1.00 0.00 H +HETATM 16 H7 UNL 1 0.230 0.544 -1.331 1.00 0.00 H +HETATM 17 H8 UNL 1 0.079 0.063 1.689 1.00 0.00 H +HETATM 18 H9 UNL 1 0.792 1.455 0.858 1.00 0.00 H +HETATM 19 H10 UNL 1 1.045 -1.879 -1.312 1.00 0.00 H +HETATM 20 H11 UNL 1 1.057 -1.836 0.442 1.00 0.00 H +HETATM 21 H12 UNL 1 3.781 0.191 -1.561 1.00 0.00 H +CONECT 1 2 5 10 11 +CONECT 2 3 12 13 +CONECT 3 4 14 15 +CONECT 4 5 6 16 +CONECT 5 17 18 +CONECT 6 7 19 20 +CONECT 7 8 8 9 +CONECT 9 21 +END diff --git a/structures_3d/YVHAIVPPUIZFBA-UHFFFAOYSA-N.sdf b/structures_3d/YVHAIVPPUIZFBA-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e44ca7dd26636479179c7607f09addf6b9d1519e --- /dev/null +++ b/structures_3d/YVHAIVPPUIZFBA-UHFFFAOYSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.3858 1.3458 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2421 0.4506 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3433 -0.7066 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0673 -0.1279 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0023 0.7041 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1426 -1.2067 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5218 -0.6125 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2773 -0.5044 0.4756 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8801 -0.1702 -1.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3275 2.3531 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8105 1.4411 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5722 1.0152 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1389 0.0936 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5876 -1.0711 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4630 -1.5423 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2300 0.5443 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0787 0.0634 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7920 1.4549 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0447 -1.8793 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0571 -1.8361 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7815 0.1909 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 5 1 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 9 21 1 0 +M END diff --git a/structures_3d/YVHAIVPPUIZFBA-UHFFFAOYSA-N.xyz b/structures_3d/YVHAIVPPUIZFBA-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2f26a5fc0e85b9ef2b88c2c4f1ffee91b585e8fc --- /dev/null +++ b/structures_3d/YVHAIVPPUIZFBA-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C -1.385824 1.345849 0.758645 +C -2.242103 0.450603 -0.137496 +C -1.343280 -0.706574 -0.558363 +C 0.067289 -0.127871 -0.477626 +C -0.002332 0.704085 0.802595 +C 1.142629 -1.206734 -0.451843 +C 2.521821 -0.612486 -0.475358 +O 3.277307 -0.504443 0.475574 +O 2.880123 -0.170188 -1.695028 +H -1.327456 2.353135 0.330471 +H -1.810471 1.441070 1.763180 +H -2.572194 1.015162 -1.017266 +H -3.138930 0.093562 0.378616 +H -1.587572 -1.071071 -1.560944 +H -1.462966 -1.542320 0.142232 +H 0.229984 0.544347 -1.331228 +H 0.078676 0.063397 1.689418 +H 0.792039 1.454876 0.858244 +H 1.044669 -1.879252 -1.312364 +H 1.057117 -1.836078 0.441966 +H 3.781474 0.190932 -1.561235 diff --git a/structures_3d/YVSCCGGBRGRJHM-UHFFFAOYSA-N.pdb b/structures_3d/YVSCCGGBRGRJHM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c799f83b88f154e9941bbecc960acf37e7b80289 --- /dev/null +++ b/structures_3d/YVSCCGGBRGRJHM-UHFFFAOYSA-N.pdb @@ -0,0 +1,189 @@ +HETATM 1 C1 UNL 1 0.663 -6.379 4.497 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.296 -5.597 3.619 1.00 0.00 C +HETATM 3 O1 UNL 1 0.319 -4.421 3.095 1.00 0.00 O +HETATM 4 C3 UNL 1 1.121 -4.667 1.938 1.00 0.00 C +HETATM 5 C4 UNL 1 1.756 -3.360 1.458 1.00 0.00 C +HETATM 6 O2 UNL 1 0.781 -2.425 0.962 1.00 0.00 O +HETATM 7 C5 UNL 1 0.615 -2.479 -0.401 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.624 -2.951 -0.881 1.00 0.00 C +HETATM 9 C7 UNL 1 -1.789 -3.292 0.028 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.298 -2.207 0.960 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.566 -2.573 2.292 1.00 0.00 C +HETATM 12 C10 UNL 1 -3.035 -1.631 3.205 1.00 0.00 C +HETATM 13 C11 UNL 1 -3.198 -0.301 2.827 1.00 0.00 C +HETATM 14 C12 UNL 1 -2.916 0.107 1.512 1.00 0.00 C +HETATM 15 C13 UNL 1 -2.557 -0.878 0.565 1.00 0.00 C +HETATM 16 O3 UNL 1 -2.402 -0.555 -0.763 1.00 0.00 O +HETATM 17 C14 UNL 1 -3.646 -0.280 -1.421 1.00 0.00 C +HETATM 18 C15 UNL 1 -4.145 -1.478 -2.213 1.00 0.00 C +HETATM 19 O4 UNL 1 -5.374 -1.150 -2.861 1.00 0.00 O +HETATM 20 C16 UNL 1 -5.903 -2.272 -3.566 1.00 0.00 C +HETATM 21 C17 UNL 1 -7.164 -1.841 -4.286 1.00 0.00 C +HETATM 22 C18 UNL 1 -2.949 1.594 1.190 1.00 0.00 C +HETATM 23 C19 UNL 1 -1.690 2.347 1.588 1.00 0.00 C +HETATM 24 C20 UNL 1 -1.447 2.567 2.955 1.00 0.00 C +HETATM 25 C21 UNL 1 -0.245 3.132 3.381 1.00 0.00 C +HETATM 26 C22 UNL 1 0.743 3.476 2.462 1.00 0.00 C +HETATM 27 C23 UNL 1 0.528 3.282 1.090 1.00 0.00 C +HETATM 28 C24 UNL 1 1.652 3.612 0.131 1.00 0.00 C +HETATM 29 C25 UNL 1 2.247 2.497 -0.712 1.00 0.00 C +HETATM 30 C26 UNL 1 2.427 1.163 -0.273 1.00 0.00 C +HETATM 31 C27 UNL 1 2.912 0.169 -1.151 1.00 0.00 C +HETATM 32 C28 UNL 1 2.878 -1.314 -0.828 1.00 0.00 C +HETATM 33 C29 UNL 1 1.617 -2.024 -1.288 1.00 0.00 C +HETATM 34 C30 UNL 1 1.409 -2.196 -2.669 1.00 0.00 C +HETATM 35 C31 UNL 1 0.217 -2.744 -3.144 1.00 0.00 C +HETATM 36 C32 UNL 1 -0.798 -3.111 -2.264 1.00 0.00 C +HETATM 37 S1 UNL 1 -0.029 -2.906 -4.891 1.00 0.00 S +HETATM 38 O5 UNL 1 0.527 -1.743 -5.547 1.00 0.00 O +HETATM 39 O6 UNL 1 -1.386 -3.340 -5.135 1.00 0.00 O +HETATM 40 O7 UNL 1 0.939 -4.128 -5.309 1.00 0.00 O +HETATM 41 C33 UNL 1 3.379 0.562 -2.419 1.00 0.00 C +HETATM 42 C34 UNL 1 3.301 1.896 -2.818 1.00 0.00 C +HETATM 43 C35 UNL 1 2.719 2.852 -1.989 1.00 0.00 C +HETATM 44 S2 UNL 1 3.940 2.400 -4.391 1.00 0.00 S +HETATM 45 O8 UNL 1 2.937 3.194 -5.067 1.00 0.00 O +HETATM 46 O9 UNL 1 4.573 1.261 -5.021 1.00 0.00 O +HETATM 47 O10 UNL 1 5.160 3.384 -4.008 1.00 0.00 O +HETATM 48 O11 UNL 1 2.064 0.854 1.008 1.00 0.00 O +HETATM 49 C36 UNL 1 3.150 0.666 1.931 1.00 0.00 C +HETATM 50 C37 UNL 1 4.323 1.654 1.839 1.00 0.00 C +HETATM 51 O12 UNL 1 5.280 1.463 2.882 1.00 0.00 O +HETATM 52 C38 UNL 1 6.155 0.359 2.653 1.00 0.00 C +HETATM 53 C39 UNL 1 7.153 0.308 3.794 1.00 0.00 C +HETATM 54 C40 UNL 1 -0.718 2.782 0.658 1.00 0.00 C +HETATM 55 O13 UNL 1 -0.923 2.686 -0.695 1.00 0.00 O +HETATM 56 C41 UNL 1 -1.938 3.582 -1.184 1.00 0.00 C +HETATM 57 C42 UNL 1 -1.327 4.757 -1.952 1.00 0.00 C +HETATM 58 O14 UNL 1 -0.727 4.282 -3.157 1.00 0.00 O +HETATM 59 C43 UNL 1 0.001 5.281 -3.864 1.00 0.00 C +HETATM 60 C44 UNL 1 -0.914 6.204 -4.643 1.00 0.00 C +HETATM 61 S3 UNL 1 0.074 3.370 5.108 1.00 0.00 S +HETATM 62 O15 UNL 1 -1.052 2.866 5.865 1.00 0.00 O +HETATM 63 O16 UNL 1 1.430 2.945 5.382 1.00 0.00 O +HETATM 64 O17 UNL 1 0.013 4.970 5.300 1.00 0.00 O +HETATM 65 S4 UNL 1 -3.397 -2.135 4.861 1.00 0.00 S +HETATM 66 O18 UNL 1 -2.350 -3.015 5.326 1.00 0.00 O +HETATM 67 O19 UNL 1 -3.808 -0.972 5.621 1.00 0.00 O +HETATM 68 O20 UNL 1 -4.739 -3.017 4.709 1.00 0.00 O +HETATM 69 H1 UNL 1 1.048 -5.748 5.306 1.00 0.00 H +HETATM 70 H2 UNL 1 1.529 -6.736 3.930 1.00 0.00 H +HETATM 71 H3 UNL 1 0.161 -7.249 4.938 1.00 0.00 H +HETATM 72 H4 UNL 1 -1.145 -5.271 4.228 1.00 0.00 H +HETATM 73 H5 UNL 1 -0.696 -6.220 2.810 1.00 0.00 H +HETATM 74 H6 UNL 1 1.926 -5.366 2.197 1.00 0.00 H +HETATM 75 H7 UNL 1 0.508 -5.112 1.150 1.00 0.00 H +HETATM 76 H8 UNL 1 2.530 -3.591 0.714 1.00 0.00 H +HETATM 77 H9 UNL 1 2.248 -2.864 2.303 1.00 0.00 H +HETATM 78 H10 UNL 1 -1.494 -4.177 0.606 1.00 0.00 H +HETATM 79 H11 UNL 1 -2.650 -3.630 -0.567 1.00 0.00 H +HETATM 80 H12 UNL 1 -2.396 -3.594 2.624 1.00 0.00 H +HETATM 81 H13 UNL 1 -3.528 0.430 3.561 1.00 0.00 H +HETATM 82 H14 UNL 1 -4.431 0.066 -0.736 1.00 0.00 H +HETATM 83 H15 UNL 1 -3.463 0.554 -2.114 1.00 0.00 H +HETATM 84 H16 UNL 1 -4.302 -2.332 -1.542 1.00 0.00 H +HETATM 85 H17 UNL 1 -3.398 -1.771 -2.962 1.00 0.00 H +HETATM 86 H18 UNL 1 -6.137 -3.072 -2.852 1.00 0.00 H +HETATM 87 H19 UNL 1 -5.167 -2.642 -4.292 1.00 0.00 H +HETATM 88 H20 UNL 1 -7.639 -2.694 -4.785 1.00 0.00 H +HETATM 89 H21 UNL 1 -7.883 -1.392 -3.585 1.00 0.00 H +HETATM 90 H22 UNL 1 -6.932 -1.078 -5.039 1.00 0.00 H +HETATM 91 H23 UNL 1 -3.800 2.055 1.709 1.00 0.00 H +HETATM 92 H24 UNL 1 -3.175 1.749 0.136 1.00 0.00 H +HETATM 93 H25 UNL 1 -2.184 2.278 3.699 1.00 0.00 H +HETATM 94 H26 UNL 1 1.696 3.870 2.818 1.00 0.00 H +HETATM 95 H27 UNL 1 1.283 4.413 -0.522 1.00 0.00 H +HETATM 96 H28 UNL 1 2.486 4.065 0.683 1.00 0.00 H +HETATM 97 H29 UNL 1 3.742 -1.805 -1.302 1.00 0.00 H +HETATM 98 H30 UNL 1 3.049 -1.464 0.233 1.00 0.00 H +HETATM 99 H31 UNL 1 2.163 -1.875 -3.383 1.00 0.00 H +HETATM 100 H32 UNL 1 -1.732 -3.504 -2.656 1.00 0.00 H +HETATM 101 H33 UNL 1 1.362 -3.880 -6.161 1.00 0.00 H +HETATM 102 H34 UNL 1 3.793 -0.176 -3.102 1.00 0.00 H +HETATM 103 H35 UNL 1 2.628 3.881 -2.334 1.00 0.00 H +HETATM 104 H36 UNL 1 5.949 3.067 -4.501 1.00 0.00 H +HETATM 105 H37 UNL 1 3.505 -0.367 1.876 1.00 0.00 H +HETATM 106 H38 UNL 1 2.713 0.749 2.936 1.00 0.00 H +HETATM 107 H39 UNL 1 3.942 2.676 1.942 1.00 0.00 H +HETATM 108 H40 UNL 1 4.823 1.606 0.861 1.00 0.00 H +HETATM 109 H41 UNL 1 5.591 -0.577 2.614 1.00 0.00 H +HETATM 110 H42 UNL 1 6.692 0.499 1.704 1.00 0.00 H +HETATM 111 H43 UNL 1 6.638 0.218 4.758 1.00 0.00 H +HETATM 112 H44 UNL 1 7.739 1.234 3.833 1.00 0.00 H +HETATM 113 H45 UNL 1 7.839 -0.537 3.679 1.00 0.00 H +HETATM 114 H46 UNL 1 -2.570 2.998 -1.862 1.00 0.00 H +HETATM 115 H47 UNL 1 -2.580 3.973 -0.380 1.00 0.00 H +HETATM 116 H48 UNL 1 -2.126 5.466 -2.204 1.00 0.00 H +HETATM 117 H49 UNL 1 -0.582 5.267 -1.337 1.00 0.00 H +HETATM 118 H50 UNL 1 0.641 5.846 -3.173 1.00 0.00 H +HETATM 119 H51 UNL 1 0.662 4.762 -4.564 1.00 0.00 H +HETATM 120 H52 UNL 1 -0.332 6.939 -5.204 1.00 0.00 H +HETATM 121 H53 UNL 1 -1.532 5.638 -5.345 1.00 0.00 H +HETATM 122 H54 UNL 1 -1.597 6.747 -3.984 1.00 0.00 H +HETATM 123 H55 UNL 1 -0.654 5.150 5.996 1.00 0.00 H +HETATM 124 H56 UNL 1 -5.417 -2.610 5.288 1.00 0.00 H +CONECT 1 2 69 70 71 +CONECT 2 3 72 73 +CONECT 3 4 +CONECT 4 5 74 75 +CONECT 5 6 76 77 +CONECT 6 7 +CONECT 7 8 8 33 +CONECT 8 9 36 +CONECT 9 10 78 79 +CONECT 10 11 11 15 +CONECT 11 12 80 +CONECT 12 13 13 65 +CONECT 13 14 81 +CONECT 14 15 15 22 +CONECT 15 16 +CONECT 16 17 +CONECT 17 18 82 83 +CONECT 18 19 84 85 +CONECT 19 20 +CONECT 20 21 86 87 +CONECT 21 88 89 90 +CONECT 22 23 91 92 +CONECT 23 24 54 54 +CONECT 24 25 25 93 +CONECT 25 26 61 +CONECT 26 27 27 94 +CONECT 27 28 54 +CONECT 28 29 95 96 +CONECT 29 30 30 43 +CONECT 30 31 48 +CONECT 31 32 41 41 +CONECT 32 33 97 98 +CONECT 33 34 34 +CONECT 34 35 99 +CONECT 35 36 36 37 +CONECT 36 100 +CONECT 37 38 38 39 39 +CONECT 37 40 +CONECT 40 101 +CONECT 41 42 102 +CONECT 42 43 43 44 +CONECT 43 103 +CONECT 44 45 45 46 46 +CONECT 44 47 +CONECT 47 104 +CONECT 48 49 +CONECT 49 50 105 106 +CONECT 50 51 107 108 +CONECT 51 52 +CONECT 52 53 109 110 +CONECT 53 111 112 113 +CONECT 54 55 +CONECT 55 56 +CONECT 56 57 114 115 +CONECT 57 58 116 117 +CONECT 58 59 +CONECT 59 60 118 119 +CONECT 60 120 121 122 +CONECT 61 62 62 63 63 +CONECT 61 64 +CONECT 64 123 +CONECT 65 66 66 67 67 +CONECT 65 68 +CONECT 68 124 +END diff --git a/structures_3d/YVSCCGGBRGRJHM-UHFFFAOYSA-N.sdf b/structures_3d/YVSCCGGBRGRJHM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..108eb8a0baedec34402522072c7b3ccc0d0abeed --- /dev/null +++ b/structures_3d/YVSCCGGBRGRJHM-UHFFFAOYSA-N.sdf @@ -0,0 +1,257 @@ + + RDKit 3D + +124128 0 0 0 0 0 0 0 0999 V2000 + 0.6627 -6.3788 4.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2957 -5.5965 3.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3189 -4.4213 3.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1214 -4.6672 1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7556 -3.3604 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7815 -2.4255 0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6154 -2.4790 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6239 -2.9514 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7891 -3.2920 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2976 -2.2072 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5659 -2.5732 2.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0355 -1.6306 3.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1985 -0.3014 2.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9158 0.1067 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5567 -0.8777 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4022 -0.5547 -0.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6465 -0.2798 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1446 -1.4785 -2.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3739 -1.1502 -2.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9030 -2.2718 -3.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1642 -1.8412 -4.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9487 1.5935 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6902 2.3469 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4471 2.5674 2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2453 3.1322 3.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7432 3.4756 2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5282 3.2819 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6519 3.6122 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2474 2.4967 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4268 1.1629 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9123 0.1695 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8785 -1.3137 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6174 -2.0235 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4094 -2.1965 -2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2174 -2.7440 -3.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7976 -3.1106 -2.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0285 -2.9056 -4.8907 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5274 -1.7434 -5.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3865 -3.3396 -5.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9389 -4.1285 -5.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3789 0.5623 -2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3008 1.8958 -2.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7186 2.8520 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9396 2.4005 -4.3913 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9371 3.1943 -5.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5725 1.2610 -5.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1601 3.3838 -4.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0642 0.8538 1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1504 0.6658 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3233 1.6544 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2803 1.4629 2.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1555 0.3594 2.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1528 0.3079 3.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7183 2.7821 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9228 2.6856 -0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9377 3.5820 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3272 4.7573 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7266 4.2822 -3.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0013 5.2807 -3.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9139 6.2044 -4.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0741 3.3698 5.1079 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0523 2.8659 5.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4299 2.9448 5.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0126 4.9704 5.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3970 -2.1347 4.8612 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3504 -3.0152 5.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8077 -0.9715 5.6214 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7389 -3.0169 4.7094 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0476 -5.7479 5.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5287 -6.7364 3.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1615 -7.2492 4.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1453 -5.2709 4.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6959 -6.2195 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9264 -5.3658 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5075 -5.1117 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5298 -3.5913 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2485 -2.8642 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4941 -4.1769 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6500 -3.6301 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3958 -3.5945 2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5283 0.4300 3.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4314 0.0663 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4633 0.5536 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3019 -2.3317 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3984 -1.7714 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1370 -3.0719 -2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1666 -2.6421 -4.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6386 -2.6944 -4.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8833 -1.3917 -3.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9319 -1.0784 -5.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7998 2.0549 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1745 1.7487 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1838 2.2780 3.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6959 3.8697 2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2828 4.4125 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4858 4.0652 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7418 -1.8054 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0493 -1.4642 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 -1.8748 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7325 -3.5042 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3620 -3.8802 -6.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7931 -0.1764 -3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6277 3.8805 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9495 3.0675 -4.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5054 -0.3667 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7127 0.7492 2.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9422 2.6756 1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8234 1.6061 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5909 -0.5774 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6922 0.4989 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6381 0.2181 4.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7394 1.2344 3.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8389 -0.5372 3.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5696 2.9976 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5803 3.9727 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1263 5.4659 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5823 5.2675 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6406 5.8462 -3.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6619 4.7616 -4.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3318 6.9393 -5.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5316 5.6376 -5.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5972 6.7468 -3.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6542 5.1498 5.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4173 -2.6100 5.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 14 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 35 37 1 0 + 37 38 2 0 + 37 39 2 0 + 37 40 1 0 + 31 41 2 0 + 41 42 1 0 + 42 43 2 0 + 42 44 1 0 + 44 45 2 0 + 44 46 2 0 + 44 47 1 0 + 30 48 1 0 + 48 49 1 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 27 54 1 0 + 54 55 1 0 + 55 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 25 61 1 0 + 61 62 2 0 + 61 63 2 0 + 61 64 1 0 + 12 65 1 0 + 65 66 2 0 + 65 67 2 0 + 65 68 1 0 + 33 7 1 0 + 36 8 1 0 + 15 10 1 0 + 54 23 2 0 + 43 29 1 0 + 1 69 1 0 + 1 70 1 0 + 1 71 1 0 + 2 72 1 0 + 2 73 1 0 + 4 74 1 0 + 4 75 1 0 + 5 76 1 0 + 5 77 1 0 + 9 78 1 0 + 9 79 1 0 + 11 80 1 0 + 13 81 1 0 + 17 82 1 0 + 17 83 1 0 + 18 84 1 0 + 18 85 1 0 + 20 86 1 0 + 20 87 1 0 + 21 88 1 0 + 21 89 1 0 + 21 90 1 0 + 22 91 1 0 + 22 92 1 0 + 24 93 1 0 + 26 94 1 0 + 28 95 1 0 + 28 96 1 0 + 32 97 1 0 + 32 98 1 0 + 34 99 1 0 + 36100 1 0 + 40101 1 0 + 41102 1 0 + 43103 1 0 + 47104 1 0 + 49105 1 0 + 49106 1 0 + 50107 1 0 + 50108 1 0 + 52109 1 0 + 52110 1 0 + 53111 1 0 + 53112 1 0 + 53113 1 0 + 56114 1 0 + 56115 1 0 + 57116 1 0 + 57117 1 0 + 59118 1 0 + 59119 1 0 + 60120 1 0 + 60121 1 0 + 60122 1 0 + 64123 1 0 + 68124 1 0 +M END diff --git a/structures_3d/YVSCCGGBRGRJHM-UHFFFAOYSA-N.xyz b/structures_3d/YVSCCGGBRGRJHM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c7890a048c28597810472751ad7b9a7c17c4d1a1 --- /dev/null +++ b/structures_3d/YVSCCGGBRGRJHM-UHFFFAOYSA-N.xyz @@ -0,0 +1,126 @@ +124 + +C 0.662713 -6.378813 4.496944 +C -0.295708 -5.596529 3.619346 +O 0.318922 -4.421325 3.095142 +C 1.121442 -4.667166 1.938272 +C 1.755636 -3.360386 1.457636 +O 0.781465 -2.425491 0.961998 +C 0.615402 -2.478989 -0.400711 +C -0.623949 -2.951402 -0.880774 +C -1.789136 -3.291988 0.028466 +C -2.297634 -2.207180 0.960243 +C -2.565948 -2.573228 2.291759 +C -3.035461 -1.630560 3.205223 +C -3.198470 -0.301406 2.827327 +C -2.915823 0.106684 1.511949 +C -2.556666 -0.877658 0.564761 +O -2.402202 -0.554742 -0.763078 +C -3.646483 -0.279758 -1.420721 +C -4.144628 -1.478458 -2.213188 +O -5.373948 -1.150213 -2.861266 +C -5.902975 -2.271765 -3.566101 +C -7.164237 -1.841158 -4.285799 +C -2.948657 1.593546 1.189991 +C -1.690194 2.346872 1.587913 +C -1.447052 2.567357 2.955273 +C -0.245313 3.132248 3.381359 +C 0.743242 3.475585 2.462293 +C 0.528207 3.281869 1.090207 +C 1.651923 3.612154 0.131117 +C 2.247387 2.496695 -0.712211 +C 2.426807 1.162947 -0.273336 +C 2.912331 0.169495 -1.150720 +C 2.878451 -1.313675 -0.827846 +C 1.617408 -2.023527 -1.288060 +C 1.409374 -2.196466 -2.669127 +C 0.217384 -2.744050 -3.144500 +C -0.797604 -3.110568 -2.263867 +S -0.028549 -2.905619 -4.890731 +O 0.527378 -1.743413 -5.546622 +O -1.386493 -3.339627 -5.134839 +O 0.938853 -4.128480 -5.308593 +C 3.378884 0.562274 -2.418573 +C 3.300842 1.895771 -2.817563 +C 2.718636 2.851982 -1.988750 +S 3.939600 2.400486 -4.391251 +O 2.937092 3.194315 -5.066961 +O 4.572532 1.260979 -5.021052 +O 5.160122 3.383808 -4.008322 +O 2.064214 0.853761 1.007561 +C 3.150377 0.665753 1.931275 +C 4.323321 1.654363 1.838794 +O 5.280349 1.462932 2.881970 +C 6.155464 0.359382 2.652869 +C 7.152809 0.307851 3.794391 +C -0.718264 2.782140 0.657699 +O -0.922841 2.685551 -0.695325 +C -1.937704 3.581975 -1.183885 +C -1.327221 4.757329 -1.952228 +O -0.726610 4.282165 -3.156965 +C 0.001273 5.280668 -3.864003 +C -0.913937 6.204370 -4.643088 +S 0.074105 3.369840 5.107915 +O -1.052319 2.865875 5.864954 +O 1.429901 2.944847 5.382443 +O 0.012617 4.970416 5.299740 +S -3.396955 -2.134711 4.861247 +O -2.350370 -3.015248 5.326025 +O -3.807718 -0.971526 5.621432 +O -4.738892 -3.016926 4.709361 +H 1.047596 -5.747872 5.306479 +H 1.528735 -6.736369 3.930363 +H 0.161464 -7.249218 4.938232 +H -1.145287 -5.270915 4.227825 +H -0.695910 -6.219535 2.809698 +H 1.926416 -5.365754 2.196813 +H 0.507524 -5.111670 1.149776 +H 2.529778 -3.591320 0.714170 +H 2.248456 -2.864209 2.302879 +H -1.494097 -4.176929 0.605837 +H -2.650023 -3.630057 -0.567427 +H -2.395814 -3.594459 2.624112 +H -3.528304 0.429957 3.561477 +H -4.431400 0.066309 -0.735659 +H -3.463281 0.553627 -2.114032 +H -4.301882 -2.331748 -1.541881 +H -3.398370 -1.771444 -2.961749 +H -6.136964 -3.071929 -2.852357 +H -5.166586 -2.642126 -4.292214 +H -7.638618 -2.694389 -4.785497 +H -7.883330 -1.391739 -3.585273 +H -6.931858 -1.078432 -5.039153 +H -3.799802 2.054857 1.709164 +H -3.174533 1.748723 0.135769 +H -2.183806 2.277956 3.699446 +H 1.695879 3.869712 2.817927 +H 1.282777 4.412549 -0.521561 +H 2.485831 4.065207 0.682944 +H 3.741753 -1.805381 -1.301507 +H 3.049270 -1.464225 0.232737 +H 2.162926 -1.874816 -3.382524 +H -1.732489 -3.504245 -2.655812 +H 1.362015 -3.880157 -6.161105 +H 3.793097 -0.176367 -3.101516 +H 2.627653 3.880505 -2.334165 +H 5.949489 3.067453 -4.500818 +H 3.505422 -0.366744 1.876415 +H 2.712744 0.749231 2.935786 +H 3.942156 2.675637 1.941937 +H 4.823437 1.606137 0.860845 +H 5.590906 -0.577355 2.613960 +H 6.692216 0.498945 1.703999 +H 6.638124 0.218051 4.758277 +H 7.739389 1.234427 3.832979 +H 7.838931 -0.537185 3.679117 +H -2.569608 2.997567 -1.861651 +H -2.580329 3.972735 -0.379602 +H -2.126274 5.465926 -2.204064 +H -0.582322 5.267492 -1.337250 +H 0.640640 5.846185 -3.173424 +H 0.661899 4.761631 -4.563626 +H -0.331834 6.939320 -5.204000 +H -1.531626 5.637573 -5.344638 +H -1.597190 6.746797 -3.983855 +H -0.654162 5.149837 5.995830 +H -5.417329 -2.609989 5.288057 diff --git a/structures_3d/YVWPNDBYAAEZBF-UHFFFAOYSA-N.pdb b/structures_3d/YVWPNDBYAAEZBF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e7ff94e500b0b678b86027523049b86b5301fff0 --- /dev/null +++ b/structures_3d/YVWPNDBYAAEZBF-UHFFFAOYSA-N.pdb @@ -0,0 +1,26 @@ +HETATM 1 C1 UNL 1 -1.463 0.131 1.573 1.00 0.00 C +HETATM 2 SI1 UNL 1 -0.342 0.002 0.069 1.00 0.00 SI +HETATM 3 C2 UNL 1 -0.902 -1.437 -0.996 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.450 1.597 -0.915 1.00 0.00 C +HETATM 5 C4 UNL 1 1.437 -0.271 0.658 1.00 0.00 C +HETATM 6 N1 UNL 1 2.343 -0.369 -0.483 1.00 0.00 N +HETATM 7 H1 UNL 1 -2.501 0.292 1.266 1.00 0.00 H +HETATM 8 H2 UNL 1 -1.158 0.966 2.209 1.00 0.00 H +HETATM 9 H3 UNL 1 -1.418 -0.788 2.166 1.00 0.00 H +HETATM 10 H4 UNL 1 -1.940 -1.301 -1.313 1.00 0.00 H +HETATM 11 H5 UNL 1 -0.280 -1.524 -1.892 1.00 0.00 H +HETATM 12 H6 UNL 1 -0.834 -2.378 -0.441 1.00 0.00 H +HETATM 13 H7 UNL 1 -0.107 2.445 -0.314 1.00 0.00 H +HETATM 14 H8 UNL 1 0.169 1.542 -1.816 1.00 0.00 H +HETATM 15 H9 UNL 1 -1.483 1.790 -1.222 1.00 0.00 H +HETATM 16 H10 UNL 1 1.746 0.552 1.311 1.00 0.00 H +HETATM 17 H11 UNL 1 1.482 -1.198 1.238 1.00 0.00 H +HETATM 18 H12 UNL 1 2.420 0.536 -0.948 1.00 0.00 H +HETATM 19 H13 UNL 1 3.282 -0.587 -0.150 1.00 0.00 H +CONECT 1 2 7 8 9 +CONECT 2 3 4 5 +CONECT 3 10 11 12 +CONECT 4 13 14 15 +CONECT 5 6 16 17 +CONECT 6 18 19 +END diff --git a/structures_3d/YVWPNDBYAAEZBF-UHFFFAOYSA-N.sdf b/structures_3d/YVWPNDBYAAEZBF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cdd554886c99eadf6a01bfd286474ad592093e00 --- /dev/null +++ b/structures_3d/YVWPNDBYAAEZBF-UHFFFAOYSA-N.sdf @@ -0,0 +1,42 @@ + + RDKit 3D + + 19 18 0 0 0 0 0 0 0 0999 V2000 + -1.4631 0.1305 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3417 0.0016 0.0688 Si 0 0 0 0 0 4 0 0 0 0 0 0 + -0.9017 -1.4375 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4502 1.5974 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4365 -0.2710 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3426 -0.3686 -0.4827 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5007 0.2922 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1581 0.9662 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4184 -0.7878 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9398 -1.3010 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2799 -1.5236 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8345 -2.3776 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1074 2.4447 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1686 1.5422 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4826 1.7901 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7464 0.5516 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4819 -1.1984 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4203 0.5364 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2818 -0.5873 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 3 10 1 0 + 3 11 1 0 + 3 12 1 0 + 4 13 1 0 + 4 14 1 0 + 4 15 1 0 + 5 16 1 0 + 5 17 1 0 + 6 18 1 0 + 6 19 1 0 +M END diff --git a/structures_3d/YVWPNDBYAAEZBF-UHFFFAOYSA-N.xyz b/structures_3d/YVWPNDBYAAEZBF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..63867a83622e2f1ece9bbe77628f88d287c03c72 --- /dev/null +++ b/structures_3d/YVWPNDBYAAEZBF-UHFFFAOYSA-N.xyz @@ -0,0 +1,21 @@ +19 + +C -1.463074 0.130502 1.572679 +Si -0.341674 0.001621 0.068805 +C -0.901689 -1.437479 -0.995968 +C -0.450216 1.597392 -0.915306 +C 1.436525 -0.270983 0.658197 +N 2.342567 -0.368638 -0.482716 +H -2.500714 0.292153 1.266195 +H -1.158146 0.966214 2.209364 +H -1.418446 -0.787829 2.165500 +H -1.939847 -1.300996 -1.313112 +H -0.279916 -1.523648 -1.891945 +H -0.834476 -2.377627 -0.440539 +H -0.107406 2.444733 -0.314203 +H 0.168646 1.542209 -1.815669 +H -1.482557 1.790102 -1.222031 +H 1.746440 0.551610 1.310510 +H 1.481910 -1.198413 1.237826 +H 2.420293 0.536427 -0.948051 +H 3.281780 -0.587349 -0.149536 diff --git a/structures_3d/YVXNAGNLAPDXJU-UHFFFAOYSA-N.pdb b/structures_3d/YVXNAGNLAPDXJU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e8739d9cb730bc4bd2e7106e3ed4e62779db69d0 --- /dev/null +++ b/structures_3d/YVXNAGNLAPDXJU-UHFFFAOYSA-N.pdb @@ -0,0 +1,53 @@ +HETATM 1 C1 UNL 1 4.824 0.552 0.504 1.00 0.00 C +HETATM 2 C2 UNL 1 4.798 -0.822 0.309 1.00 0.00 C +HETATM 3 C3 UNL 1 3.573 -1.467 0.135 1.00 0.00 C +HETATM 4 C4 UNL 1 2.375 -0.762 0.152 1.00 0.00 C +HETATM 5 C5 UNL 1 2.402 0.628 0.349 1.00 0.00 C +HETATM 6 C6 UNL 1 3.625 1.266 0.522 1.00 0.00 C +HETATM 7 N1 UNL 1 1.262 1.339 0.371 1.00 0.00 N +HETATM 8 C7 UNL 1 0.081 0.694 0.200 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.126 1.408 0.218 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.366 0.759 0.042 1.00 0.00 C +HETATM 11 C10 UNL 1 -2.393 -0.626 -0.154 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.178 -1.343 -0.172 1.00 0.00 C +HETATM 13 C12 UNL 1 0.055 -0.698 0.003 1.00 0.00 C +HETATM 14 N2 UNL 1 1.210 -1.408 -0.018 1.00 0.00 N +HETATM 15 C13 UNL 1 -1.246 -2.739 -0.373 1.00 0.00 C +HETATM 16 C14 UNL 1 -2.463 -3.382 -0.546 1.00 0.00 C +HETATM 17 C15 UNL 1 -3.596 -2.606 -0.514 1.00 0.00 C +HETATM 18 N3 UNL 1 -3.575 -1.272 -0.325 1.00 0.00 N +HETATM 19 N4 UNL 1 -3.523 1.470 0.063 1.00 0.00 N +HETATM 20 C16 UNL 1 -3.494 2.805 0.253 1.00 0.00 C +HETATM 21 C17 UNL 1 -2.332 3.516 0.432 1.00 0.00 C +HETATM 22 C18 UNL 1 -1.141 2.806 0.413 1.00 0.00 C +HETATM 23 H1 UNL 1 5.770 1.071 0.641 1.00 0.00 H +HETATM 24 H2 UNL 1 5.723 -1.393 0.292 1.00 0.00 H +HETATM 25 H3 UNL 1 3.549 -2.544 -0.018 1.00 0.00 H +HETATM 26 H4 UNL 1 3.641 2.342 0.674 1.00 0.00 H +HETATM 27 H5 UNL 1 -0.334 -3.335 -0.394 1.00 0.00 H +HETATM 28 H6 UNL 1 -2.519 -4.453 -0.700 1.00 0.00 H +HETATM 29 H7 UNL 1 -4.583 -3.040 -0.643 1.00 0.00 H +HETATM 30 H8 UNL 1 -4.464 3.293 0.255 1.00 0.00 H +HETATM 31 H9 UNL 1 -2.348 4.589 0.581 1.00 0.00 H +HETATM 32 H10 UNL 1 -0.207 3.350 0.553 1.00 0.00 H +CONECT 1 2 6 6 23 +CONECT 2 3 3 24 +CONECT 3 4 25 +CONECT 4 5 14 14 +CONECT 5 6 7 7 +CONECT 6 26 +CONECT 7 8 +CONECT 8 9 9 13 +CONECT 9 10 22 +CONECT 10 11 11 19 +CONECT 11 12 18 +CONECT 12 13 13 15 +CONECT 13 14 +CONECT 15 16 16 27 +CONECT 16 17 28 +CONECT 17 18 18 29 +CONECT 19 20 20 +CONECT 20 21 30 +CONECT 21 22 22 31 +CONECT 22 32 +END diff --git a/structures_3d/YVXNAGNLAPDXJU-UHFFFAOYSA-N.sdf b/structures_3d/YVXNAGNLAPDXJU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..62432793aac67bb7c377685db4daca9da790aef5 --- /dev/null +++ b/structures_3d/YVXNAGNLAPDXJU-UHFFFAOYSA-N.sdf @@ -0,0 +1,73 @@ + + RDKit 3D + + 32 36 0 0 0 0 0 0 0 0999 V2000 + 4.8242 0.5524 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7982 -0.8220 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5732 -1.4674 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3753 -0.7615 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4016 0.6276 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6249 1.2657 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2624 1.3391 0.3712 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0812 0.6944 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1263 1.4079 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3664 0.7590 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3926 -0.6256 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1783 -1.3433 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0549 -0.6982 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2105 -1.4084 -0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2457 -2.7394 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4629 -3.3817 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5960 -2.6061 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5752 -1.2715 -0.3254 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5234 1.4705 0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4936 2.8048 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3324 3.5161 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1408 2.8063 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7698 1.0709 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7232 -1.3930 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5490 -2.5436 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6414 2.3421 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3339 -3.3351 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5195 -4.4526 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5834 -3.0398 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4636 3.2933 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3484 4.5891 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2074 3.3502 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 10 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 6 1 2 0 + 14 4 2 0 + 13 8 1 0 + 22 9 1 0 + 18 11 1 0 + 1 23 1 0 + 2 24 1 0 + 3 25 1 0 + 6 26 1 0 + 15 27 1 0 + 16 28 1 0 + 17 29 1 0 + 20 30 1 0 + 21 31 1 0 + 22 32 1 0 +M END diff --git a/structures_3d/YVXNAGNLAPDXJU-UHFFFAOYSA-N.xyz b/structures_3d/YVXNAGNLAPDXJU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d53f6e6dc9b8242f3611abc9a55a1d89a683fb9d --- /dev/null +++ b/structures_3d/YVXNAGNLAPDXJU-UHFFFAOYSA-N.xyz @@ -0,0 +1,34 @@ +32 + +C 4.824210 0.552393 0.503548 +C 4.798227 -0.822038 0.308702 +C 3.573233 -1.467399 0.134582 +C 2.375296 -0.761538 0.151999 +C 2.401574 0.627634 0.348877 +C 3.624912 1.265665 0.521951 +N 1.262447 1.339066 0.371154 +C 0.081202 0.694430 0.200057 +C -1.126253 1.407881 0.217920 +C -2.366427 0.759015 0.042200 +C -2.392617 -0.625628 -0.154038 +C -1.178291 -1.343281 -0.172022 +C 0.054862 -0.698246 0.002646 +N 1.210469 -1.408403 -0.018275 +C -1.245740 -2.739367 -0.372714 +C -2.462873 -3.381692 -0.545913 +C -3.595972 -2.606138 -0.514269 +N -3.575248 -1.271524 -0.325406 +N -3.523391 1.470454 0.063246 +C -3.493625 2.804817 0.252662 +C -2.332407 3.516085 0.431772 +C -1.140846 2.806272 0.413318 +H 5.769792 1.070932 0.640845 +H 5.723202 -1.393000 0.291620 +H 3.549020 -2.543626 -0.018260 +H 3.641400 2.342118 0.674242 +H -0.333884 -3.335056 -0.394186 +H -2.519468 -4.452630 -0.700192 +H -4.583354 -3.039806 -0.642503 +H -4.463571 3.293313 0.255143 +H -2.348449 4.589063 0.581361 +H -0.207427 3.350235 0.553376 diff --git a/structures_3d/YWCMYCFUXKPRSB-UHFFFAOYSA-N.pdb b/structures_3d/YWCMYCFUXKPRSB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..89421c51fec9296a6c1150eb06e8a1ecd3b7ba3c --- /dev/null +++ b/structures_3d/YWCMYCFUXKPRSB-UHFFFAOYSA-N.pdb @@ -0,0 +1,186 @@ +HETATM 1 C1 UNL 1 1.389 -7.704 6.549 1.00 0.00 C +HETATM 2 N1 UNL 1 0.567 -7.510 5.355 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 0.092 -8.562 4.655 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.693 -8.399 3.516 1.00 0.00 C +HETATM 5 C4 UNL 1 0.273 -6.267 4.942 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.510 -6.067 3.806 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.006 -7.130 3.076 1.00 0.00 C +HETATM 8 S1 UNL 1 -2.008 -6.819 1.630 1.00 0.00 S +HETATM 9 C7 UNL 1 -2.213 -5.080 1.335 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.281 -4.470 0.525 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.459 -3.129 0.330 1.00 0.00 C +HETATM 12 C10 UNL 1 -2.479 -2.449 0.890 1.00 0.00 C +HETATM 13 C11 UNL 1 -3.415 -3.035 1.694 1.00 0.00 C +HETATM 14 C12 UNL 1 -3.250 -4.391 1.905 1.00 0.00 C +HETATM 15 C13 UNL 1 -2.272 -1.155 0.515 1.00 0.00 C +HETATM 16 N2 UNL 1 -3.445 -0.294 0.358 1.00 0.00 N +HETATM 17 C14 UNL 1 -3.451 0.701 -0.512 1.00 0.00 C +HETATM 18 C15 UNL 1 -4.594 1.565 -0.690 1.00 0.00 C +HETATM 19 C16 UNL 1 -3.978 2.775 -0.920 1.00 0.00 C +HETATM 20 C17 UNL 1 -4.732 3.902 -1.169 1.00 0.00 C +HETATM 21 C18 UNL 1 -6.105 3.728 -1.172 1.00 0.00 C +HETATM 22 C19 UNL 1 -6.719 2.521 -0.943 1.00 0.00 C +HETATM 23 S2 UNL 1 -8.495 2.325 -0.951 1.00 0.00 S +HETATM 24 C20 UNL 1 -8.977 0.638 -0.624 1.00 0.00 C +HETATM 25 C21 UNL 1 -9.198 0.210 0.690 1.00 0.00 C +HETATM 26 C22 UNL 1 -9.574 -1.116 0.896 1.00 0.00 C +HETATM 27 N3 UNL 1 -9.717 -1.951 -0.149 1.00 0.00 N1+ +HETATM 28 C23 UNL 1 -10.110 -3.351 0.028 1.00 0.00 C +HETATM 29 C24 UNL 1 -9.504 -1.547 -1.432 1.00 0.00 C +HETATM 30 C25 UNL 1 -9.131 -0.242 -1.684 1.00 0.00 C +HETATM 31 C26 UNL 1 -5.953 1.380 -0.689 1.00 0.00 C +HETATM 32 N4 UNL 1 -2.214 1.322 -0.663 1.00 0.00 N1+ +HETATM 33 C27 UNL 1 -2.537 2.554 -0.866 1.00 0.00 C +HETATM 34 N5 UNL 1 -1.563 3.507 -0.985 1.00 0.00 N +HETATM 35 C28 UNL 1 -0.290 3.300 -0.907 1.00 0.00 C +HETATM 36 C29 UNL 1 0.639 4.272 -1.029 1.00 0.00 C +HETATM 37 C30 UNL 1 0.633 5.606 -0.711 1.00 0.00 C +HETATM 38 C31 UNL 1 1.819 6.279 -0.919 1.00 0.00 C +HETATM 39 S3 UNL 1 1.849 8.014 -0.500 1.00 0.00 S +HETATM 40 C32 UNL 1 2.356 8.194 1.216 1.00 0.00 C +HETATM 41 C33 UNL 1 3.683 8.325 1.564 1.00 0.00 C +HETATM 42 C34 UNL 1 3.979 8.455 2.909 1.00 0.00 C +HETATM 43 N6 UNL 1 3.014 8.455 3.864 1.00 0.00 N1+ +HETATM 44 C35 UNL 1 3.348 8.592 5.278 1.00 0.00 C +HETATM 45 C36 UNL 1 1.711 8.328 3.541 1.00 0.00 C +HETATM 46 C37 UNL 1 1.416 8.199 2.204 1.00 0.00 C +HETATM 47 C38 UNL 1 2.934 5.652 -1.414 1.00 0.00 C +HETATM 48 C39 UNL 1 2.936 4.297 -1.737 1.00 0.00 C +HETATM 49 C40 UNL 1 1.749 3.647 -1.522 1.00 0.00 C +HETATM 50 C41 UNL 1 1.380 2.337 -1.654 1.00 0.00 C +HETATM 51 N7 UNL 1 1.971 1.515 -2.418 1.00 0.00 N +HETATM 52 C42 UNL 1 1.616 0.158 -2.595 1.00 0.00 C +HETATM 53 N8 UNL 1 0.611 -0.324 -1.973 1.00 0.00 N1+ +HETATM 54 ZN1 UNL 1 -0.567 0.534 -0.857 1.00 0.00 ZN2- +HETATM 55 N9 UNL 1 -1.167 -0.981 -0.208 1.00 0.00 N +HETATM 56 N10 UNL 1 0.155 2.108 -1.246 1.00 0.00 N +HETATM 57 C43 UNL 1 -0.707 -2.225 -0.330 1.00 0.00 C +HETATM 58 N11 UNL 1 0.286 -2.547 -1.281 1.00 0.00 N +HETATM 59 C44 UNL 1 0.861 -1.725 -2.037 1.00 0.00 C +HETATM 60 C45 UNL 1 2.053 -2.010 -2.802 1.00 0.00 C +HETATM 61 C46 UNL 1 2.522 -0.806 -3.159 1.00 0.00 C +HETATM 62 C47 UNL 1 3.627 -0.657 -3.951 1.00 0.00 C +HETATM 63 C48 UNL 1 4.229 -1.827 -4.362 1.00 0.00 C +HETATM 64 S4 UNL 1 5.661 -1.664 -5.407 1.00 0.00 S +HETATM 65 C49 UNL 1 7.188 -1.570 -4.529 1.00 0.00 C +HETATM 66 C50 UNL 1 8.358 -1.433 -5.287 1.00 0.00 C +HETATM 67 C51 UNL 1 9.583 -1.356 -4.633 1.00 0.00 C +HETATM 68 N12 UNL 1 9.603 -1.416 -3.292 1.00 0.00 N1+ +HETATM 69 C52 UNL 1 10.906 -1.332 -2.642 1.00 0.00 C +HETATM 70 C53 UNL 1 8.486 -1.547 -2.552 1.00 0.00 C +HETATM 71 C54 UNL 1 7.242 -1.628 -3.152 1.00 0.00 C +HETATM 72 C55 UNL 1 3.747 -3.056 -3.996 1.00 0.00 C +HETATM 73 C56 UNL 1 2.614 -3.178 -3.182 1.00 0.00 C +HETATM 74 H1 UNL 1 1.086 -8.589 7.140 1.00 0.00 H +HETATM 75 H2 UNL 1 1.233 -6.826 7.204 1.00 0.00 H +HETATM 76 H3 UNL 1 2.436 -7.769 6.203 1.00 0.00 H +HETATM 77 H4 UNL 1 0.344 -9.562 5.010 1.00 0.00 H +HETATM 78 H5 UNL 1 -1.069 -9.243 2.962 1.00 0.00 H +HETATM 79 H6 UNL 1 0.666 -5.426 5.521 1.00 0.00 H +HETATM 80 H7 UNL 1 -0.704 -5.044 3.536 1.00 0.00 H +HETATM 81 H8 UNL 1 -0.480 -5.033 0.093 1.00 0.00 H +HETATM 82 H9 UNL 1 -4.245 -2.523 2.160 1.00 0.00 H +HETATM 83 H10 UNL 1 -3.976 -4.860 2.537 1.00 0.00 H +HETATM 84 H11 UNL 1 -4.300 4.875 -1.355 1.00 0.00 H +HETATM 85 H12 UNL 1 -6.694 4.601 -1.368 1.00 0.00 H +HETATM 86 H13 UNL 1 -9.080 0.896 1.530 1.00 0.00 H +HETATM 87 H14 UNL 1 -9.752 -1.471 1.913 1.00 0.00 H +HETATM 88 H15 UNL 1 -9.952 -3.677 1.077 1.00 0.00 H +HETATM 89 H16 UNL 1 -11.178 -3.494 -0.234 1.00 0.00 H +HETATM 90 H17 UNL 1 -9.505 -3.973 -0.669 1.00 0.00 H +HETATM 91 H18 UNL 1 -9.626 -2.241 -2.266 1.00 0.00 H +HETATM 92 H19 UNL 1 -8.964 0.068 -2.720 1.00 0.00 H +HETATM 93 H20 UNL 1 -6.396 0.414 -0.504 1.00 0.00 H +HETATM 94 H21 UNL 1 -0.246 6.078 -0.328 1.00 0.00 H +HETATM 95 H22 UNL 1 4.428 8.321 0.793 1.00 0.00 H +HETATM 96 H23 UNL 1 5.013 8.560 3.227 1.00 0.00 H +HETATM 97 H24 UNL 1 4.314 9.110 5.387 1.00 0.00 H +HETATM 98 H25 UNL 1 2.526 9.106 5.830 1.00 0.00 H +HETATM 99 H26 UNL 1 3.432 7.577 5.756 1.00 0.00 H +HETATM 100 H27 UNL 1 0.941 8.330 4.322 1.00 0.00 H +HETATM 101 H28 UNL 1 0.382 8.096 1.917 1.00 0.00 H +HETATM 102 H29 UNL 1 3.869 6.163 -1.579 1.00 0.00 H +HETATM 103 H30 UNL 1 3.823 3.823 -2.126 1.00 0.00 H +HETATM 104 H31 UNL 1 4.032 0.298 -4.258 1.00 0.00 H +HETATM 105 H32 UNL 1 8.316 -1.386 -6.381 1.00 0.00 H +HETATM 106 H33 UNL 1 10.474 -1.251 -5.236 1.00 0.00 H +HETATM 107 H34 UNL 1 11.536 -2.222 -2.847 1.00 0.00 H +HETATM 108 H35 UNL 1 11.451 -0.410 -2.975 1.00 0.00 H +HETATM 109 H36 UNL 1 10.762 -1.310 -1.552 1.00 0.00 H +HETATM 110 H37 UNL 1 8.555 -1.592 -1.466 1.00 0.00 H +HETATM 111 H38 UNL 1 6.338 -1.733 -2.589 1.00 0.00 H +HETATM 112 H39 UNL 1 4.191 -3.975 -4.301 1.00 0.00 H +HETATM 113 H40 UNL 1 2.240 -4.145 -2.898 1.00 0.00 H +CONECT 1 2 74 75 76 +CONECT 2 3 3 5 +CONECT 3 4 77 +CONECT 4 7 7 78 +CONECT 5 6 6 79 +CONECT 6 7 80 +CONECT 7 8 +CONECT 8 9 +CONECT 9 10 10 14 +CONECT 10 11 81 +CONECT 11 12 57 57 +CONECT 12 13 15 15 +CONECT 13 14 14 82 +CONECT 14 83 +CONECT 15 16 55 +CONECT 16 17 17 +CONECT 17 18 32 +CONECT 18 19 19 31 +CONECT 19 20 33 +CONECT 20 21 21 84 +CONECT 21 22 85 +CONECT 22 23 31 31 +CONECT 23 24 +CONECT 24 25 25 30 +CONECT 25 26 86 +CONECT 26 27 27 87 +CONECT 27 28 29 +CONECT 28 88 89 90 +CONECT 29 30 30 91 +CONECT 30 92 +CONECT 31 93 +CONECT 32 33 33 54 +CONECT 33 34 +CONECT 34 35 35 +CONECT 35 36 56 +CONECT 36 37 49 49 +CONECT 37 38 38 94 +CONECT 38 39 47 +CONECT 39 40 +CONECT 40 41 41 46 +CONECT 41 42 95 +CONECT 42 43 43 96 +CONECT 43 44 45 +CONECT 44 97 98 99 +CONECT 45 46 46 100 +CONECT 46 101 +CONECT 47 48 48 102 +CONECT 48 49 103 +CONECT 49 50 +CONECT 50 51 51 56 +CONECT 51 52 +CONECT 52 53 53 61 +CONECT 53 54 59 +CONECT 54 55 56 +CONECT 55 57 +CONECT 57 58 +CONECT 58 59 59 +CONECT 59 60 +CONECT 60 61 61 73 +CONECT 61 62 +CONECT 62 63 63 104 +CONECT 63 64 72 +CONECT 64 65 +CONECT 65 66 66 71 +CONECT 66 67 105 +CONECT 67 68 68 106 +CONECT 68 69 70 +CONECT 69 107 108 109 +CONECT 70 71 71 110 +CONECT 71 111 +CONECT 72 73 73 112 +CONECT 73 113 +END diff --git a/structures_3d/YWCMYCFUXKPRSB-UHFFFAOYSA-N.sdf b/structures_3d/YWCMYCFUXKPRSB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e87d8b0772d1932a422e2ad7a2a9c33aa2de98b2 --- /dev/null +++ b/structures_3d/YWCMYCFUXKPRSB-UHFFFAOYSA-N.sdf @@ -0,0 +1,247 @@ + + RDKit 3D + +113128 0 0 0 0 0 0 0 0999 V2000 + 1.3894 -7.7044 6.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5667 -7.5104 5.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0924 -8.5618 4.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6934 -8.3986 3.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2734 -6.2674 4.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5104 -6.0668 3.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0056 -7.1297 3.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0078 -6.8193 1.6300 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2134 -5.0802 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2806 -4.4702 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4591 -3.1287 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4789 -2.4491 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4148 -3.0350 1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2498 -4.3913 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2719 -1.1554 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4447 -0.2941 0.3575 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4505 0.7011 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5945 1.5652 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9779 2.7755 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7316 3.9020 -1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1053 3.7279 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7186 2.5210 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4946 2.3246 -0.9505 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9769 0.6381 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1980 0.2104 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5738 -1.1162 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7165 -1.9515 -0.1486 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1100 -3.3512 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5043 -1.5471 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1306 -0.2421 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9531 1.3801 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2137 1.3217 -0.6633 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5374 2.5540 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5635 3.5074 -0.9847 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2896 3.2997 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6392 4.2723 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6330 5.6064 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8192 6.2793 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8495 8.0136 -0.5004 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3557 8.1936 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6830 8.3246 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9793 8.4546 2.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0144 8.4553 3.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3480 8.5923 5.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7108 8.3282 3.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4158 8.1989 2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9339 5.6517 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9363 4.2966 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7486 3.6470 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3805 2.3365 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9710 1.5154 -2.4178 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6165 0.1580 -2.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6107 -0.3241 -1.9735 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5672 0.5338 -0.8573 Zn 0 0 0 0 0 4 0 0 0 0 0 0 + -1.1666 -0.9805 -0.2078 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1554 2.1076 -1.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7068 -2.2252 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2861 -2.5469 -1.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8609 -1.7251 -2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0530 -2.0099 -2.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5218 -0.8056 -3.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6269 -0.6566 -3.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2290 -1.8267 -4.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6609 -1.6635 -5.4066 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1880 -1.5700 -4.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3577 -1.4332 -5.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5829 -1.3563 -4.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6034 -1.4161 -3.2924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9058 -1.3320 -2.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4864 -1.5475 -2.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2421 -1.6285 -3.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7473 -3.0559 -3.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6141 -3.1783 -3.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0863 -8.5891 7.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2332 -6.8255 7.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4365 -7.7690 6.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3438 -9.5623 5.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0685 -9.2426 2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6658 -5.4257 5.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7043 -5.0436 3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4802 -5.0332 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2452 -2.5229 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9756 -4.8597 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2999 4.8750 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6942 4.6006 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0795 0.8956 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7515 -1.4715 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9516 -3.6774 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1782 -3.4936 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5051 -3.9733 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6256 -2.2414 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9635 0.0680 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3961 0.4143 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2464 6.0781 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4283 8.3214 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0127 8.5602 3.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3144 9.1099 5.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5264 9.1059 5.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4317 7.5766 5.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9408 8.3303 4.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3820 8.0958 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8687 6.1630 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8228 3.8226 -2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0316 0.2975 -4.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3156 -1.3865 -6.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4745 -1.2508 -5.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5363 -2.2221 -2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4509 -0.4102 -2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7620 -1.3103 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5553 -1.5915 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3375 -1.7333 -2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1905 -3.9754 -4.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2404 -4.1455 -2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 12 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 27 29 1 0 + 29 30 2 0 + 22 31 2 0 + 17 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 2 0 + 43 44 1 0 + 43 45 1 0 + 45 46 2 0 + 38 47 1 0 + 47 48 2 0 + 36 49 2 0 + 49 50 1 0 + 50 51 2 0 + 51 52 1 0 + 52 53 2 0 + 53 54 1 0 + 54 55 1 0 + 54 56 1 0 + 11 57 2 0 + 57 58 1 0 + 58 59 2 0 + 59 60 1 0 + 60 61 2 0 + 61 62 1 0 + 62 63 2 0 + 63 64 1 0 + 64 65 1 0 + 65 66 2 0 + 66 67 1 0 + 67 68 2 0 + 68 69 1 0 + 68 70 1 0 + 70 71 2 0 + 63 72 1 0 + 72 73 2 0 + 7 4 2 0 + 14 9 1 0 + 55 15 1 0 + 31 18 1 0 + 33 19 1 0 + 30 24 1 0 + 54 32 1 0 + 56 35 1 0 + 46 40 1 0 + 49 48 1 0 + 56 50 1 0 + 61 52 1 0 + 59 53 1 0 + 57 55 1 0 + 73 60 1 0 + 71 65 1 0 + 1 74 1 0 + 1 75 1 0 + 1 76 1 0 + 3 77 1 0 + 4 78 1 0 + 5 79 1 0 + 6 80 1 0 + 10 81 1 0 + 13 82 1 0 + 14 83 1 0 + 20 84 1 0 + 21 85 1 0 + 25 86 1 0 + 26 87 1 0 + 28 88 1 0 + 28 89 1 0 + 28 90 1 0 + 29 91 1 0 + 30 92 1 0 + 31 93 1 0 + 37 94 1 0 + 41 95 1 0 + 42 96 1 0 + 44 97 1 0 + 44 98 1 0 + 44 99 1 0 + 45100 1 0 + 46101 1 0 + 47102 1 0 + 48103 1 0 + 62104 1 0 + 66105 1 0 + 67106 1 0 + 69107 1 0 + 69108 1 0 + 69109 1 0 + 70110 1 0 + 71111 1 0 + 72112 1 0 + 73113 1 0 +M CHG 7 2 1 27 1 32 1 43 1 53 1 54 -2 68 1 +M END diff --git a/structures_3d/YWCMYCFUXKPRSB-UHFFFAOYSA-N.xyz b/structures_3d/YWCMYCFUXKPRSB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..43b1626574e69617aa10266e7d52e4e164967643 --- /dev/null +++ b/structures_3d/YWCMYCFUXKPRSB-UHFFFAOYSA-N.xyz @@ -0,0 +1,115 @@ +113 + +C 1.389394 -7.704409 6.549272 +N 0.566671 -7.510395 5.355000 +C 0.092443 -8.561844 4.655343 +C -0.693403 -8.398589 3.516035 +C 0.273353 -6.267403 4.942043 +C -0.510420 -6.066790 3.806063 +C -1.005647 -7.129703 3.075912 +S -2.007759 -6.819284 1.630026 +C -2.213405 -5.080241 1.335066 +C -1.280576 -4.470223 0.524959 +C -1.459079 -3.128745 0.329566 +C -2.478875 -2.449071 0.889560 +C -3.414827 -3.035010 1.693913 +C -3.249774 -4.391260 1.904538 +C -2.271854 -1.155439 0.515032 +N -3.444662 -0.294058 0.357532 +C -3.450548 0.701117 -0.511563 +C -4.594497 1.565183 -0.690218 +C -3.977900 2.775464 -0.919545 +C -4.731594 3.902005 -1.169248 +C -6.105325 3.727948 -1.171669 +C -6.718610 2.520965 -0.942510 +S -8.494642 2.324577 -0.950540 +C -8.976942 0.638124 -0.624161 +C -9.197998 0.210360 0.689974 +C -9.573818 -1.116204 0.895681 +N -9.716525 -1.951454 -0.148647 +C -10.110047 -3.351206 0.027637 +C -9.504268 -1.547137 -1.432013 +C -9.130566 -0.242111 -1.684135 +C -5.953068 1.380082 -0.689145 +N -2.213696 1.321712 -0.663276 +C -2.537388 2.553979 -0.865669 +N -1.563469 3.507355 -0.984705 +C -0.289576 3.299670 -0.907280 +C 0.639162 4.272315 -1.028800 +C 0.633038 5.606393 -0.711241 +C 1.819159 6.279275 -0.918851 +S 1.849467 8.013569 -0.500370 +C 2.355705 8.193561 1.215582 +C 3.682994 8.324635 1.563831 +C 3.979305 8.454609 2.909360 +N 3.014390 8.455292 3.864042 +C 3.347993 8.592259 5.277973 +C 1.710763 8.328155 3.540891 +C 1.415825 8.198929 2.203645 +C 2.933883 5.651730 -1.413951 +C 2.936252 4.296603 -1.737033 +C 1.748650 3.647025 -1.521540 +C 1.380453 2.336524 -1.653646 +N 1.971017 1.515437 -2.417788 +C 1.616468 0.158043 -2.594944 +N 0.610653 -0.324051 -1.973499 +Zn -0.567211 0.533761 -0.857320 +N -1.166572 -0.980517 -0.207793 +N 0.155385 2.107576 -1.246033 +C -0.706829 -2.225201 -0.330012 +N 0.286094 -2.546947 -1.281190 +C 0.860908 -1.725147 -2.036600 +C 2.053040 -2.009861 -2.802462 +C 2.521848 -0.805587 -3.158578 +C 3.626890 -0.656636 -3.950993 +C 4.229041 -1.826667 -4.362172 +S 5.660891 -1.663533 -5.406626 +C 7.188023 -1.569981 -4.529232 +C 8.357714 -1.433180 -5.287113 +C 9.582875 -1.356304 -4.632722 +N 9.603449 -1.416061 -3.292392 +C 10.905810 -1.332033 -2.642209 +C 8.486413 -1.547492 -2.551894 +C 7.242090 -1.628487 -3.152388 +C 3.747282 -3.055945 -3.995710 +C 2.614125 -3.178279 -3.182237 +H 1.086322 -8.589081 7.140187 +H 1.233193 -6.825535 7.204409 +H 2.436484 -7.768990 6.203067 +H 0.343786 -9.562347 5.009833 +H -1.068521 -9.242629 2.962480 +H 0.665830 -5.425694 5.521043 +H -0.704267 -5.043551 3.535589 +H -0.480183 -5.033226 0.092883 +H -4.245153 -2.522903 2.159726 +H -3.975577 -4.859726 2.537499 +H -4.299896 4.874965 -1.355204 +H -6.694192 4.600572 -1.368313 +H -9.079521 0.895623 1.529835 +H -9.751516 -1.471479 1.912715 +H -9.951640 -3.677358 1.077300 +H -11.178217 -3.493646 -0.234147 +H -9.505139 -3.973255 -0.669142 +H -9.625613 -2.241442 -2.265966 +H -8.963545 0.068035 -2.720207 +H -6.396116 0.414278 -0.504048 +H -0.246442 6.078078 -0.327737 +H 4.428306 8.321350 0.792917 +H 5.012720 8.560195 3.227433 +H 4.314417 9.109873 5.386610 +H 2.526439 9.105946 5.829713 +H 3.431652 7.576623 5.755544 +H 0.940777 8.330291 4.322049 +H 0.382014 8.095758 1.916525 +H 3.868680 6.162991 -1.579191 +H 3.822776 3.822648 -2.126053 +H 4.031607 0.297542 -4.258248 +H 8.315650 -1.386478 -6.381359 +H 10.474453 -1.250836 -5.236335 +H 11.536274 -2.222132 -2.847260 +H 11.450915 -0.410235 -2.975438 +H 10.761963 -1.310304 -1.551718 +H 8.555295 -1.591533 -1.466260 +H 6.337508 -1.733288 -2.589369 +H 4.190532 -3.975396 -4.300594 +H 2.240402 -4.145451 -2.897581 diff --git a/structures_3d/YWVCJQJNYPBJLI-UHFFFAOYSA-O.pdb b/structures_3d/YWVCJQJNYPBJLI-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..072f9d95d3a5e7f023957ce3bbffa89348e7e5f6 --- /dev/null +++ b/structures_3d/YWVCJQJNYPBJLI-UHFFFAOYSA-O.pdb @@ -0,0 +1,50 @@ +HETATM 1 N1 UNL 1 -5.345 0.474 1.271 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 -4.603 -0.179 0.162 1.00 0.00 C +HETATM 3 C2 UNL 1 -3.096 0.022 0.331 1.00 0.00 C +HETATM 4 C3 UNL 1 -2.309 -0.647 -0.805 1.00 0.00 C +HETATM 5 N2 UNL 1 -0.849 -0.435 -0.610 1.00 0.00 N1+ +HETATM 6 C4 UNL 1 -0.241 0.637 -1.173 1.00 0.00 C +HETATM 7 C5 UNL 1 1.127 0.843 -1.017 1.00 0.00 C +HETATM 8 C6 UNL 1 1.899 -0.064 -0.288 1.00 0.00 C +HETATM 9 C7 UNL 1 1.248 -1.169 0.265 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.122 -1.339 0.091 1.00 0.00 C +HETATM 11 C9 UNL 1 3.347 0.131 -0.117 1.00 0.00 C +HETATM 12 C10 UNL 1 4.261 -0.870 -0.473 1.00 0.00 C +HETATM 13 C11 UNL 1 5.616 -0.639 -0.293 1.00 0.00 C +HETATM 14 N3 UNL 1 6.114 0.504 0.213 1.00 0.00 N +HETATM 15 C12 UNL 1 5.232 1.462 0.552 1.00 0.00 C +HETATM 16 C13 UNL 1 3.860 1.326 0.406 1.00 0.00 C +HETATM 17 H1 UNL 1 -5.120 0.093 2.203 1.00 0.00 H +HETATM 18 H2 UNL 1 -6.365 0.340 1.160 1.00 0.00 H +HETATM 19 H3 UNL 1 -5.208 1.495 1.318 1.00 0.00 H +HETATM 20 H4 UNL 1 -4.872 -1.239 0.186 1.00 0.00 H +HETATM 21 H5 UNL 1 -4.967 0.270 -0.767 1.00 0.00 H +HETATM 22 H6 UNL 1 -2.772 -0.390 1.294 1.00 0.00 H +HETATM 23 H7 UNL 1 -2.864 1.093 0.356 1.00 0.00 H +HETATM 24 H8 UNL 1 -2.488 -1.728 -0.836 1.00 0.00 H +HETATM 25 H9 UNL 1 -2.580 -0.232 -1.781 1.00 0.00 H +HETATM 26 H10 UNL 1 -0.850 1.326 -1.751 1.00 0.00 H +HETATM 27 H11 UNL 1 1.595 1.708 -1.489 1.00 0.00 H +HETATM 28 H12 UNL 1 1.808 -1.905 0.843 1.00 0.00 H +HETATM 29 H13 UNL 1 -0.640 -2.197 0.509 1.00 0.00 H +HETATM 30 H14 UNL 1 3.942 -1.816 -0.898 1.00 0.00 H +HETATM 31 H15 UNL 1 6.357 -1.388 -0.561 1.00 0.00 H +HETATM 32 H16 UNL 1 5.670 2.371 0.958 1.00 0.00 H +HETATM 33 H17 UNL 1 3.217 2.143 0.713 1.00 0.00 H +CONECT 1 2 17 18 19 +CONECT 2 3 20 21 +CONECT 3 4 22 23 +CONECT 4 5 24 25 +CONECT 5 6 6 10 +CONECT 6 7 26 +CONECT 7 8 8 27 +CONECT 8 9 11 +CONECT 9 10 10 28 +CONECT 10 29 +CONECT 11 12 12 16 +CONECT 12 13 30 +CONECT 13 14 14 31 +CONECT 14 15 +CONECT 15 16 16 32 +CONECT 16 33 +END diff --git a/structures_3d/YWVCJQJNYPBJLI-UHFFFAOYSA-O.sdf b/structures_3d/YWVCJQJNYPBJLI-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9679cebc60ea215af1d1942f7b3bf63f2b4ff596 --- /dev/null +++ b/structures_3d/YWVCJQJNYPBJLI-UHFFFAOYSA-O.sdf @@ -0,0 +1,73 @@ + + RDKit 3D + + 33 34 0 0 0 0 0 0 0 0999 V2000 + -5.3454 0.4740 1.2711 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6028 -0.1791 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0961 0.0216 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3087 -0.6472 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8495 -0.4348 -0.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2406 0.6372 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1266 0.8429 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8993 -0.0644 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2476 -1.1694 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1221 -1.3385 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3468 0.1314 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2606 -0.8698 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6158 -0.6395 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1142 0.5040 0.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2320 1.4624 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8601 1.3256 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1198 0.0928 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3647 0.3396 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2081 1.4954 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8724 -1.2392 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9670 0.2697 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7718 -0.3900 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8643 1.0935 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4881 -1.7277 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5805 -0.2317 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8502 1.3258 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5945 1.7078 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8081 -1.9051 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6401 -2.1973 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9419 -1.8160 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3573 -1.3880 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6705 2.3705 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2169 2.1435 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 10 5 1 0 + 16 11 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 2 20 1 0 + 2 21 1 0 + 3 22 1 0 + 3 23 1 0 + 4 24 1 0 + 4 25 1 0 + 6 26 1 0 + 7 27 1 0 + 9 28 1 0 + 10 29 1 0 + 12 30 1 0 + 13 31 1 0 + 15 32 1 0 + 16 33 1 0 +M CHG 2 1 1 5 1 +M END diff --git a/structures_3d/YWVCJQJNYPBJLI-UHFFFAOYSA-O.xyz b/structures_3d/YWVCJQJNYPBJLI-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..63accaa96094b2b28f1858c082802f50afc0ebce --- /dev/null +++ b/structures_3d/YWVCJQJNYPBJLI-UHFFFAOYSA-O.xyz @@ -0,0 +1,35 @@ +33 + +N -5.345384 0.474034 1.271146 +C -4.602827 -0.179082 0.162285 +C -3.096087 0.021608 0.330621 +C -2.308734 -0.647170 -0.804506 +N -0.849466 -0.434792 -0.609838 +C -0.240567 0.637150 -1.172632 +C 1.126615 0.842919 -1.017412 +C 1.899323 -0.064433 -0.288272 +C 1.247586 -1.169423 0.265225 +C -0.122150 -1.338527 0.090676 +C 3.346828 0.131419 -0.117297 +C 4.260573 -0.869780 -0.472791 +C 5.615811 -0.639464 -0.293351 +N 6.114174 0.504017 0.212980 +C 5.231992 1.462378 0.551934 +C 3.860076 1.325579 0.406290 +H -5.119824 0.092751 2.202817 +H -6.364749 0.339582 1.159796 +H -5.208096 1.495413 1.317578 +H -4.872394 -1.239151 0.185537 +H -4.966997 0.269704 -0.766649 +H -2.771767 -0.389953 1.294290 +H -2.864275 1.093452 0.355951 +H -2.488084 -1.727712 -0.836067 +H -2.580456 -0.231701 -1.781354 +H -0.850231 1.325785 -1.751444 +H 1.594517 1.707811 -1.488566 +H 1.808144 -1.905058 0.842727 +H -0.640099 -2.197292 0.509192 +H 3.941886 -1.816007 -0.897776 +H 6.357297 -1.388025 -0.561434 +H 5.670498 2.370518 0.957953 +H 3.216866 2.143450 0.713108 diff --git a/structures_3d/YXOLAZRVSSWPPT-UHFFFAOYSA-N.pdb b/structures_3d/YXOLAZRVSSWPPT-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cca2eb9ece326a2b555242315841480eee2e5775 --- /dev/null +++ b/structures_3d/YXOLAZRVSSWPPT-UHFFFAOYSA-N.pdb @@ -0,0 +1,53 @@ +HETATM 1 C1 UNL 1 -4.066 -0.380 1.369 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.734 -0.739 1.140 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.923 0.004 0.264 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.493 1.133 -0.354 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.824 1.492 -0.133 1.00 0.00 C +HETATM 6 C6 UNL 1 -4.601 0.729 0.729 1.00 0.00 C +HETATM 7 O1 UNL 1 -5.904 1.042 0.978 1.00 0.00 O +HETATM 8 O2 UNL 1 -1.798 1.949 -1.209 1.00 0.00 O +HETATM 9 C7 UNL 1 -0.512 -0.389 0.045 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.132 -1.647 -0.249 1.00 0.00 C +HETATM 11 C9 UNL 1 1.309 -1.922 -0.455 1.00 0.00 C +HETATM 12 O3 UNL 1 1.696 -3.056 -0.729 1.00 0.00 O +HETATM 13 C10 UNL 1 2.237 -0.799 -0.321 1.00 0.00 C +HETATM 14 C11 UNL 1 3.617 -0.960 -0.487 1.00 0.00 C +HETATM 15 C12 UNL 1 4.471 0.132 -0.355 1.00 0.00 C +HETATM 16 C13 UNL 1 3.933 1.381 -0.055 1.00 0.00 C +HETATM 17 C14 UNL 1 2.561 1.552 0.112 1.00 0.00 C +HETATM 18 C15 UNL 1 1.711 0.455 -0.022 1.00 0.00 C +HETATM 19 O4 UNL 1 0.369 0.682 0.147 1.00 0.00 O +HETATM 20 O5 UNL 1 4.728 2.480 0.084 1.00 0.00 O +HETATM 21 O6 UNL 1 4.198 -2.163 -0.784 1.00 0.00 O +HETATM 22 O7 UNL 1 -1.003 -2.711 -0.389 1.00 0.00 O +HETATM 23 H1 UNL 1 -4.682 -0.968 2.044 1.00 0.00 H +HETATM 24 H2 UNL 1 -2.338 -1.611 1.656 1.00 0.00 H +HETATM 25 H3 UNL 1 -4.228 2.365 -0.636 1.00 0.00 H +HETATM 26 H4 UNL 1 -6.139 1.826 0.454 1.00 0.00 H +HETATM 27 H5 UNL 1 -0.859 1.699 -1.177 1.00 0.00 H +HETATM 28 H6 UNL 1 5.539 -0.009 -0.487 1.00 0.00 H +HETATM 29 H7 UNL 1 2.163 2.536 0.348 1.00 0.00 H +HETATM 30 H8 UNL 1 5.655 2.219 -0.050 1.00 0.00 H +HETATM 31 H9 UNL 1 3.491 -2.844 -0.853 1.00 0.00 H +HETATM 32 H10 UNL 1 -0.443 -3.480 -0.626 1.00 0.00 H +CONECT 1 2 2 6 23 +CONECT 2 3 24 +CONECT 3 4 4 9 +CONECT 4 5 8 +CONECT 5 6 6 25 +CONECT 6 7 +CONECT 7 26 +CONECT 8 27 +CONECT 9 10 10 19 +CONECT 10 11 22 +CONECT 11 12 12 13 +CONECT 13 14 14 18 +CONECT 14 15 21 +CONECT 15 16 16 28 +CONECT 16 17 20 +CONECT 17 18 18 29 +CONECT 18 19 +CONECT 20 30 +CONECT 21 31 +CONECT 22 32 +END diff --git a/structures_3d/YXOLAZRVSSWPPT-UHFFFAOYSA-N.sdf b/structures_3d/YXOLAZRVSSWPPT-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fcc281c1f8f62e79936880382722577ffe687e6f --- /dev/null +++ b/structures_3d/YXOLAZRVSSWPPT-UHFFFAOYSA-N.sdf @@ -0,0 +1,71 @@ + + RDKit 3D + + 32 34 0 0 0 0 0 0 0 0999 V2000 + -4.0661 -0.3799 1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7342 -0.7385 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9234 0.0039 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4930 1.1333 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8241 1.4924 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6007 0.7294 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9038 1.0421 0.9785 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7983 1.9492 -1.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5117 -0.3891 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1319 -1.6468 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3087 -1.9222 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6962 -3.0557 -0.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2374 -0.7987 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6166 -0.9601 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4707 0.1321 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9331 1.3811 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5613 1.5522 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7115 0.4551 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3690 0.6817 0.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7277 2.4799 0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1975 -2.1632 -0.7836 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0025 -2.7107 -0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6820 -0.9678 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3384 -1.6114 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2278 2.3650 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1385 1.8256 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8594 1.6991 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5390 -0.0090 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1634 2.5357 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6551 2.2191 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4914 -2.8441 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4429 -3.4799 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 4 8 1 0 + 3 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 16 20 1 0 + 14 21 1 0 + 10 22 1 0 + 6 1 1 0 + 19 9 1 0 + 18 13 1 0 + 1 23 1 0 + 2 24 1 0 + 5 25 1 0 + 7 26 1 0 + 8 27 1 0 + 15 28 1 0 + 17 29 1 0 + 20 30 1 0 + 21 31 1 0 + 22 32 1 0 +M END diff --git a/structures_3d/YXOLAZRVSSWPPT-UHFFFAOYSA-N.xyz b/structures_3d/YXOLAZRVSSWPPT-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..821a12bbe5d02eae104b2f1af0c2351ac0b14c91 --- /dev/null +++ b/structures_3d/YXOLAZRVSSWPPT-UHFFFAOYSA-N.xyz @@ -0,0 +1,34 @@ +32 + +C -4.066064 -0.379874 1.369285 +C -2.734237 -0.738534 1.140416 +C -1.923357 0.003942 0.263901 +C -2.493018 1.133299 -0.354013 +C -3.824092 1.492391 -0.133375 +C -4.600656 0.729382 0.728813 +O -5.903824 1.042132 0.978493 +O -1.798255 1.949239 -1.209263 +C -0.511699 -0.389094 0.045447 +C -0.131904 -1.646796 -0.248539 +C 1.308725 -1.922188 -0.454877 +O 1.696199 -3.055680 -0.728758 +C 2.237377 -0.798694 -0.320795 +C 3.616588 -0.960068 -0.487440 +C 4.470715 0.132119 -0.354606 +C 3.933078 1.381077 -0.055234 +C 2.561322 1.552225 0.111855 +C 1.711479 0.455145 -0.022396 +O 0.369010 0.681714 0.146698 +O 4.727689 2.479887 0.084099 +O 4.197505 -2.163196 -0.783626 +O -1.002527 -2.710749 -0.388918 +H -4.682009 -0.967781 2.044124 +H -2.338351 -1.611358 1.655635 +H -4.227843 2.365034 -0.635929 +H -6.138525 1.825571 0.453767 +H -0.859362 1.699056 -1.177402 +H 5.538999 -0.009031 -0.486884 +H 2.163413 2.535697 0.347771 +H 5.655063 2.219137 -0.049506 +H 3.491431 -2.844076 -0.852855 +H -0.442870 -3.479928 -0.625888 diff --git a/structures_3d/YXRDKMPIGHSVRX-OOJCLDBCSA-N.pdb b/structures_3d/YXRDKMPIGHSVRX-OOJCLDBCSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..49564a83df603fc1d659b0647f7dd6fb2447befd --- /dev/null +++ b/structures_3d/YXRDKMPIGHSVRX-OOJCLDBCSA-N.pdb @@ -0,0 +1,129 @@ +HETATM 1 C1 UNL 1 3.037 4.550 -0.327 1.00 0.00 C +HETATM 2 C2 UNL 1 2.692 3.105 -0.509 1.00 0.00 C +HETATM 3 O1 UNL 1 2.166 2.633 -1.507 1.00 0.00 O +HETATM 4 O2 UNL 1 3.035 2.386 0.598 1.00 0.00 O +HETATM 5 C3 UNL 1 2.502 1.054 0.674 1.00 0.00 C +HETATM 6 C4 UNL 1 3.576 -0.002 1.058 1.00 0.00 C +HETATM 7 C5 UNL 1 2.762 -1.137 1.725 1.00 0.00 C +HETATM 8 C6 UNL 1 1.359 -0.570 2.055 1.00 0.00 C +HETATM 9 C7 UNL 1 1.505 0.964 1.869 1.00 0.00 C +HETATM 10 C8 UNL 1 0.185 1.719 1.630 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.842 0.969 0.800 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.123 -0.415 1.422 1.00 0.00 C +HETATM 13 C11 UNL 1 0.169 -1.276 1.321 1.00 0.00 C +HETATM 14 C12 UNL 1 0.408 -1.744 -0.133 1.00 0.00 C +HETATM 15 C13 UNL 1 -0.816 -2.389 -0.795 1.00 0.00 C +HETATM 16 C14 UNL 1 -2.048 -1.490 -0.677 1.00 0.00 C +HETATM 17 C15 UNL 1 -2.368 -1.146 0.804 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.669 -0.282 0.903 1.00 0.00 C +HETATM 19 C17 UNL 1 -4.231 0.179 -0.460 1.00 0.00 C +HETATM 20 C18 UNL 1 -4.441 -1.042 -1.412 1.00 0.00 C +HETATM 21 C19 UNL 1 -3.273 -2.049 -1.403 1.00 0.00 C +HETATM 22 O3 UNL 1 -4.589 -0.573 -2.758 1.00 0.00 O +HETATM 23 N1 UNL 1 -5.390 1.075 -0.220 1.00 0.00 N +HETATM 24 C20 UNL 1 -5.679 1.958 -1.372 1.00 0.00 C +HETATM 25 C21 UNL 1 -6.786 2.964 -1.017 1.00 0.00 C +HETATM 26 O4 UNL 1 -7.992 2.296 -0.617 1.00 0.00 O +HETATM 27 C22 UNL 1 -7.735 1.446 0.508 1.00 0.00 C +HETATM 28 C23 UNL 1 -6.644 0.409 0.184 1.00 0.00 C +HETATM 29 C24 UNL 1 -2.655 -2.423 1.651 1.00 0.00 C +HETATM 30 C25 UNL 1 2.120 1.593 3.156 1.00 0.00 C +HETATM 31 N2 UNL 1 4.542 -0.524 -0.060 1.00 0.00 N1+ +HETATM 32 C26 UNL 1 5.366 0.634 -0.680 1.00 0.00 C +HETATM 33 C27 UNL 1 5.020 0.656 -2.158 1.00 0.00 C +HETATM 34 C28 UNL 1 4.598 -0.758 -2.480 1.00 0.00 C +HETATM 35 C29 UNL 1 3.819 -1.178 -1.250 1.00 0.00 C +HETATM 36 C30 UNL 1 5.520 -1.538 0.612 1.00 0.00 C +HETATM 37 C31 UNL 1 6.517 -2.207 -0.284 1.00 0.00 C +HETATM 38 C32 UNL 1 6.476 -3.500 -0.643 1.00 0.00 C +HETATM 39 H1 UNL 1 4.011 4.648 0.163 1.00 0.00 H +HETATM 40 H2 UNL 1 2.262 5.035 0.271 1.00 0.00 H +HETATM 41 H3 UNL 1 3.099 5.033 -1.307 1.00 0.00 H +HETATM 42 H4 UNL 1 1.989 0.772 -0.246 1.00 0.00 H +HETATM 43 H5 UNL 1 4.261 0.441 1.792 1.00 0.00 H +HETATM 44 H6 UNL 1 2.712 -2.052 1.133 1.00 0.00 H +HETATM 45 H7 UNL 1 3.259 -1.420 2.661 1.00 0.00 H +HETATM 46 H8 UNL 1 1.170 -0.760 3.121 1.00 0.00 H +HETATM 47 H9 UNL 1 -0.291 1.942 2.594 1.00 0.00 H +HETATM 48 H10 UNL 1 0.379 2.694 1.170 1.00 0.00 H +HETATM 49 H11 UNL 1 -0.486 0.894 -0.231 1.00 0.00 H +HETATM 50 H12 UNL 1 -1.750 1.579 0.764 1.00 0.00 H +HETATM 51 H13 UNL 1 -1.339 -0.258 2.489 1.00 0.00 H +HETATM 52 H14 UNL 1 0.010 -2.198 1.896 1.00 0.00 H +HETATM 53 H15 UNL 1 1.217 -2.478 -0.179 1.00 0.00 H +HETATM 54 H16 UNL 1 0.712 -0.900 -0.754 1.00 0.00 H +HETATM 55 H17 UNL 1 -0.589 -2.566 -1.854 1.00 0.00 H +HETATM 56 H18 UNL 1 -1.004 -3.375 -0.358 1.00 0.00 H +HETATM 57 H19 UNL 1 -1.783 -0.569 -1.212 1.00 0.00 H +HETATM 58 H20 UNL 1 -3.502 0.587 1.553 1.00 0.00 H +HETATM 59 H21 UNL 1 -4.450 -0.862 1.416 1.00 0.00 H +HETATM 60 H22 UNL 1 -3.461 0.820 -0.910 1.00 0.00 H +HETATM 61 H23 UNL 1 -5.356 -1.584 -1.147 1.00 0.00 H +HETATM 62 H24 UNL 1 -3.000 -2.325 -2.430 1.00 0.00 H +HETATM 63 H25 UNL 1 -3.600 -2.976 -0.918 1.00 0.00 H +HETATM 64 H26 UNL 1 -5.153 -1.213 -3.225 1.00 0.00 H +HETATM 65 H27 UNL 1 -6.010 1.369 -2.233 1.00 0.00 H +HETATM 66 H28 UNL 1 -4.781 2.518 -1.658 1.00 0.00 H +HETATM 67 H29 UNL 1 -7.022 3.577 -1.893 1.00 0.00 H +HETATM 68 H30 UNL 1 -6.466 3.639 -0.214 1.00 0.00 H +HETATM 69 H31 UNL 1 -7.459 2.058 1.375 1.00 0.00 H +HETATM 70 H32 UNL 1 -8.669 0.929 0.750 1.00 0.00 H +HETATM 71 H33 UNL 1 -6.491 -0.212 1.071 1.00 0.00 H +HETATM 72 H34 UNL 1 -7.013 -0.234 -0.624 1.00 0.00 H +HETATM 73 H35 UNL 1 -2.786 -2.161 2.707 1.00 0.00 H +HETATM 74 H36 UNL 1 -3.573 -2.925 1.331 1.00 0.00 H +HETATM 75 H37 UNL 1 -1.862 -3.171 1.602 1.00 0.00 H +HETATM 76 H38 UNL 1 2.267 2.673 3.040 1.00 0.00 H +HETATM 77 H39 UNL 1 1.453 1.444 4.015 1.00 0.00 H +HETATM 78 H40 UNL 1 3.082 1.155 3.433 1.00 0.00 H +HETATM 79 H41 UNL 1 5.138 1.571 -0.172 1.00 0.00 H +HETATM 80 H42 UNL 1 6.431 0.430 -0.529 1.00 0.00 H +HETATM 81 H43 UNL 1 4.191 1.348 -2.354 1.00 0.00 H +HETATM 82 H44 UNL 1 5.870 0.982 -2.769 1.00 0.00 H +HETATM 83 H45 UNL 1 5.473 -1.396 -2.638 1.00 0.00 H +HETATM 84 H46 UNL 1 3.985 -0.810 -3.385 1.00 0.00 H +HETATM 85 H47 UNL 1 3.754 -2.260 -1.103 1.00 0.00 H +HETATM 86 H48 UNL 1 2.814 -0.766 -1.312 1.00 0.00 H +HETATM 87 H49 UNL 1 6.048 -0.986 1.401 1.00 0.00 H +HETATM 88 H50 UNL 1 4.905 -2.307 1.096 1.00 0.00 H +HETATM 89 H51 UNL 1 7.368 -1.617 -0.620 1.00 0.00 H +HETATM 90 H52 UNL 1 5.688 -4.176 -0.321 1.00 0.00 H +HETATM 91 H53 UNL 1 7.257 -3.925 -1.273 1.00 0.00 H +CONECT 1 2 39 40 41 +CONECT 2 3 3 4 +CONECT 4 5 +CONECT 5 6 9 42 +CONECT 6 7 31 43 +CONECT 7 8 44 45 +CONECT 8 9 13 46 +CONECT 9 10 30 +CONECT 10 11 47 48 +CONECT 11 12 49 50 +CONECT 12 13 17 51 +CONECT 13 14 52 +CONECT 14 15 53 54 +CONECT 15 16 55 56 +CONECT 16 17 21 57 +CONECT 17 18 29 +CONECT 18 19 58 59 +CONECT 19 20 23 60 +CONECT 20 21 22 61 +CONECT 21 62 63 +CONECT 22 64 +CONECT 23 24 28 +CONECT 24 25 65 66 +CONECT 25 26 67 68 +CONECT 26 27 +CONECT 27 28 69 70 +CONECT 28 71 72 +CONECT 29 73 74 75 +CONECT 30 76 77 78 +CONECT 31 32 35 36 +CONECT 32 33 79 80 +CONECT 33 34 81 82 +CONECT 34 35 83 84 +CONECT 35 85 86 +CONECT 36 37 87 88 +CONECT 37 38 38 89 +CONECT 38 90 91 +END diff --git a/structures_3d/YXRDKMPIGHSVRX-OOJCLDBCSA-N.sdf b/structures_3d/YXRDKMPIGHSVRX-OOJCLDBCSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ae810e4bbbffe0ff588e87a57f593db5e6ccae3a --- /dev/null +++ b/structures_3d/YXRDKMPIGHSVRX-OOJCLDBCSA-N.sdf @@ -0,0 +1,193 @@ + + RDKit 3D + + 91 96 0 0 0 0 0 0 0 0999 V2000 + 3.0374 4.5501 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6917 3.1047 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1664 2.6327 -1.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0350 2.3858 0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5020 1.0540 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5761 -0.0017 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7622 -1.1372 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3587 -0.5702 2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5051 0.9636 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1849 1.7187 1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8421 0.9690 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1226 -0.4152 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1694 -1.2759 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4080 -1.7442 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8163 -2.3894 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0477 -1.4905 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3683 -1.1457 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6694 -0.2824 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2307 0.1786 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4414 -1.0420 -1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2733 -2.0492 -1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5888 -0.5731 -2.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3897 1.0747 -0.2203 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6792 1.9576 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7861 2.9641 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9922 2.2962 -0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7345 1.4456 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6444 0.4092 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6546 -2.4232 1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1195 1.5934 3.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5419 -0.5243 -0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3657 0.6338 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0196 0.6563 -2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5979 -0.7581 -2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8188 -1.1780 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5201 -1.5380 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5172 -2.2068 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4757 -3.5004 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0108 4.6484 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2623 5.0348 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0988 5.0326 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9894 0.7723 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2614 0.4414 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7123 -2.0517 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2591 -1.4196 2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1701 -0.7599 3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2913 1.9422 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3793 2.6937 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4862 0.8942 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7496 1.5787 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3385 -0.2576 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0095 -2.1983 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2167 -2.4783 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7120 -0.9000 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5894 -2.5661 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0038 -3.3751 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7827 -0.5694 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5024 0.5868 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4504 -0.8623 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4611 0.8202 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3565 -1.5841 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9998 -2.3247 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6000 -2.9761 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1531 -1.2133 -3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0103 1.3694 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7809 2.5179 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0223 3.5774 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4661 3.6389 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4588 2.0576 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6692 0.9294 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4905 -0.2122 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0130 -0.2335 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7858 -2.1613 2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5734 -2.9251 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8616 -3.1705 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2665 2.6732 3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4528 1.4444 4.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0821 1.1547 3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1377 1.5713 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4308 0.4299 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1914 1.3481 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8697 0.9818 -2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4733 -1.3956 -2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9853 -0.8104 -3.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7536 -2.2598 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8136 -0.7658 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0478 -0.9863 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9055 -2.3068 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3683 -1.6169 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6876 -4.1759 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2567 -3.9250 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 19 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 17 29 1 0 + 9 30 1 0 + 6 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 31 36 1 0 + 36 37 1 0 + 37 38 2 0 + 9 5 1 0 + 13 8 1 0 + 17 12 1 0 + 21 16 1 0 + 28 23 1 0 + 35 31 1 0 + 1 39 1 0 + 1 40 1 0 + 1 41 1 0 + 5 42 1 0 + 6 43 1 0 + 7 44 1 0 + 7 45 1 0 + 8 46 1 0 + 10 47 1 0 + 10 48 1 0 + 11 49 1 0 + 11 50 1 0 + 12 51 1 0 + 13 52 1 0 + 14 53 1 0 + 14 54 1 0 + 15 55 1 0 + 15 56 1 0 + 16 57 1 0 + 18 58 1 0 + 18 59 1 0 + 19 60 1 0 + 20 61 1 0 + 21 62 1 0 + 21 63 1 0 + 22 64 1 0 + 24 65 1 0 + 24 66 1 0 + 25 67 1 0 + 25 68 1 0 + 27 69 1 0 + 27 70 1 0 + 28 71 1 0 + 28 72 1 0 + 29 73 1 0 + 29 74 1 0 + 29 75 1 0 + 30 76 1 0 + 30 77 1 0 + 30 78 1 0 + 32 79 1 0 + 32 80 1 0 + 33 81 1 0 + 33 82 1 0 + 34 83 1 0 + 34 84 1 0 + 35 85 1 0 + 35 86 1 0 + 36 87 1 0 + 36 88 1 0 + 37 89 1 0 + 38 90 1 0 + 38 91 1 0 +M CHG 1 31 1 +M END diff --git a/structures_3d/YXRDKMPIGHSVRX-OOJCLDBCSA-N.xyz b/structures_3d/YXRDKMPIGHSVRX-OOJCLDBCSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..43da261913b9350cd46120c9ee1b1c7087edd608 --- /dev/null +++ b/structures_3d/YXRDKMPIGHSVRX-OOJCLDBCSA-N.xyz @@ -0,0 +1,93 @@ +91 + +C 3.037420 4.550080 -0.326557 +C 2.691675 3.104662 -0.509331 +O 2.166447 2.632700 -1.506836 +O 3.034979 2.385839 0.597723 +C 2.502036 1.054015 0.673801 +C 3.576144 -0.001664 1.058321 +C 2.762232 -1.137231 1.724905 +C 1.358684 -0.570226 2.054535 +C 1.505081 0.963611 1.868585 +C 0.184861 1.718652 1.629587 +C -0.842071 0.969030 0.799917 +C -1.122589 -0.415196 1.421684 +C 0.169431 -1.275875 1.320689 +C 0.407990 -1.744214 -0.133218 +C -0.816280 -2.389415 -0.795156 +C -2.047679 -1.490458 -0.676610 +C -2.368268 -1.145731 0.803742 +C -3.669390 -0.282364 0.903193 +C -4.230710 0.178562 -0.460081 +C -4.441421 -1.042012 -1.411825 +C -3.273335 -2.049152 -1.403377 +O -4.588824 -0.573062 -2.758076 +N -5.389678 1.074732 -0.220346 +C -5.679186 1.957630 -1.371793 +C -6.786090 2.964078 -1.017189 +O -7.992200 2.296172 -0.616848 +C -7.734542 1.445593 0.508051 +C -6.644414 0.409160 0.184158 +C -2.654594 -2.423217 1.650817 +C 2.119531 1.593375 3.155770 +N 4.541943 -0.524338 -0.060254 +C 5.365669 0.633838 -0.680151 +C 5.019552 0.656250 -2.158158 +C 4.597854 -0.758103 -2.479710 +C 3.818772 -1.178011 -1.250350 +C 5.520142 -1.538003 0.611927 +C 6.517247 -2.206844 -0.284219 +C 6.475657 -3.500430 -0.642688 +H 4.010827 4.648434 0.163211 +H 2.262308 5.034775 0.271277 +H 3.098789 5.032594 -1.306766 +H 1.989444 0.772278 -0.245767 +H 4.261419 0.441360 1.791689 +H 2.712323 -2.051664 1.132816 +H 3.259132 -1.419616 2.661448 +H 1.170100 -0.759874 3.121478 +H -0.291265 1.942173 2.593796 +H 0.379287 2.693681 1.169508 +H -0.486201 0.894206 -0.231292 +H -1.749560 1.578709 0.763736 +H -1.338502 -0.257550 2.488919 +H 0.009525 -2.198256 1.895609 +H 1.216675 -2.478277 -0.179307 +H 0.712006 -0.900045 -0.754444 +H -0.589375 -2.566111 -1.854408 +H -1.003831 -3.375127 -0.357679 +H -1.782656 -0.569388 -1.212445 +H -3.502440 0.586818 1.553229 +H -4.450394 -0.862304 1.415837 +H -3.461053 0.820226 -0.910308 +H -5.356451 -1.584105 -1.147397 +H -2.999835 -2.324666 -2.429658 +H -3.600029 -2.976069 -0.918349 +H -5.153097 -1.213341 -3.224899 +H -6.010317 1.369369 -2.232532 +H -4.780873 2.517851 -1.657643 +H -7.022330 3.577431 -1.893219 +H -6.466050 3.638863 -0.214492 +H -7.458802 2.057568 1.374682 +H -8.669234 0.929421 0.750286 +H -6.490532 -0.212161 1.070515 +H -7.013027 -0.233527 -0.623635 +H -2.785766 -2.161291 2.707455 +H -3.573393 -2.925123 1.330696 +H -1.861553 -3.170541 1.601855 +H 2.266542 2.673178 3.039703 +H 1.452750 1.444350 4.014652 +H 3.082077 1.154701 3.433306 +H 5.137664 1.571289 -0.171691 +H 6.430755 0.429910 -0.529294 +H 4.191420 1.348102 -2.353722 +H 5.869696 0.981788 -2.768931 +H 5.473258 -1.395574 -2.638068 +H 3.985349 -0.810399 -3.385181 +H 3.753557 -2.259835 -1.103370 +H 2.813648 -0.765828 -1.311530 +H 6.047849 -0.986308 1.401063 +H 4.905488 -2.306768 1.095616 +H 7.368292 -1.616922 -0.620361 +H 5.687600 -4.175865 -0.321008 +H 7.256716 -3.924972 -1.272633 diff --git a/structures_3d/YXSLJKQTIDHPOT-LJCJQEJUSA-N.pdb b/structures_3d/YXSLJKQTIDHPOT-LJCJQEJUSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..116ad3495864436ac1c7986fbf994ab08198c776 --- /dev/null +++ b/structures_3d/YXSLJKQTIDHPOT-LJCJQEJUSA-N.pdb @@ -0,0 +1,205 @@ +HETATM 1 C1 UNL 1 -5.997 1.473 0.831 1.00 0.00 C +HETATM 2 N1 UNL 1 -6.595 0.141 0.379 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -6.352 -0.005 -1.177 1.00 0.00 C +HETATM 4 C3 UNL 1 -7.544 0.440 -2.024 1.00 0.00 C +HETATM 5 C4 UNL 1 -8.693 -0.470 -1.679 1.00 0.00 C +HETATM 6 C5 UNL 1 -9.411 -1.153 -2.667 1.00 0.00 C +HETATM 7 C6 UNL 1 -10.430 -2.037 -2.306 1.00 0.00 C +HETATM 8 C7 UNL 1 -10.726 -2.231 -0.945 1.00 0.00 C +HETATM 9 C8 UNL 1 -9.995 -1.556 0.041 1.00 0.00 C +HETATM 10 C9 UNL 1 -8.980 -0.657 -0.311 1.00 0.00 C +HETATM 11 C10 UNL 1 -8.185 0.199 0.669 1.00 0.00 C +HETATM 12 C11 UNL 1 -8.519 0.075 2.189 1.00 0.00 C +HETATM 13 C12 UNL 1 -9.784 0.805 2.600 1.00 0.00 C +HETATM 14 C13 UNL 1 -9.876 2.201 2.472 1.00 0.00 C +HETATM 15 C14 UNL 1 -11.042 2.880 2.846 1.00 0.00 C +HETATM 16 C15 UNL 1 -12.120 2.174 3.402 1.00 0.00 C +HETATM 17 C16 UNL 1 -12.023 0.789 3.553 1.00 0.00 C +HETATM 18 C17 UNL 1 -10.863 0.112 3.162 1.00 0.00 C +HETATM 19 O1 UNL 1 -13.217 2.920 3.740 1.00 0.00 O +HETATM 20 C18 UNL 1 -14.260 2.279 4.461 1.00 0.00 C +HETATM 21 O2 UNL 1 -11.164 4.244 2.767 1.00 0.00 O +HETATM 22 C19 UNL 1 -10.533 4.860 1.653 1.00 0.00 C +HETATM 23 O3 UNL 1 -11.720 -3.124 -0.649 1.00 0.00 O +HETATM 24 C20 UNL 1 -12.533 -2.801 0.479 1.00 0.00 C +HETATM 25 O4 UNL 1 -11.169 -2.772 -3.196 1.00 0.00 O +HETATM 26 C21 UNL 1 -11.070 -2.443 -4.574 1.00 0.00 C +HETATM 27 C22 UNL 1 -5.937 -1.095 1.092 1.00 0.00 C +HETATM 28 C23 UNL 1 -4.420 -1.037 1.326 1.00 0.00 C +HETATM 29 C24 UNL 1 -3.566 -1.382 0.140 1.00 0.00 C +HETATM 30 O5 UNL 1 -3.977 -1.501 -1.004 1.00 0.00 O +HETATM 31 O6 UNL 1 -2.263 -1.496 0.522 1.00 0.00 O +HETATM 32 C25 UNL 1 -1.311 -1.776 -0.522 1.00 0.00 C +HETATM 33 C26 UNL 1 -0.714 -0.472 -1.055 1.00 0.00 C +HETATM 34 C27 UNL 1 0.265 0.142 -0.052 1.00 0.00 C +HETATM 35 C28 UNL 1 0.622 1.603 -0.343 1.00 0.00 C +HETATM 36 C29 UNL 1 1.217 1.892 -1.723 1.00 0.00 C +HETATM 37 O7 UNL 1 2.351 1.061 -2.027 1.00 0.00 O +HETATM 38 C30 UNL 1 3.557 1.503 -1.592 1.00 0.00 C +HETATM 39 O8 UNL 1 3.741 2.459 -0.862 1.00 0.00 O +HETATM 40 C31 UNL 1 4.646 0.638 -2.177 1.00 0.00 C +HETATM 41 C32 UNL 1 5.951 0.799 -1.399 1.00 0.00 C +HETATM 42 N2 UNL 1 6.844 -0.480 -1.468 1.00 0.00 N1+ +HETATM 43 C33 UNL 1 6.146 -1.621 -0.613 1.00 0.00 C +HETATM 44 C34 UNL 1 6.807 -1.850 0.745 1.00 0.00 C +HETATM 45 C35 UNL 1 8.224 -2.270 0.485 1.00 0.00 C +HETATM 46 C36 UNL 1 8.733 -3.467 0.999 1.00 0.00 C +HETATM 47 C37 UNL 1 9.990 -3.916 0.601 1.00 0.00 C +HETATM 48 C38 UNL 1 10.741 -3.133 -0.299 1.00 0.00 C +HETATM 49 C39 UNL 1 10.234 -1.921 -0.791 1.00 0.00 C +HETATM 50 C40 UNL 1 8.975 -1.465 -0.396 1.00 0.00 C +HETATM 51 C41 UNL 1 8.311 -0.171 -0.863 1.00 0.00 C +HETATM 52 C42 UNL 1 9.148 0.748 -1.805 1.00 0.00 C +HETATM 53 C43 UNL 1 10.260 1.498 -1.094 1.00 0.00 C +HETATM 54 C44 UNL 1 9.967 2.367 -0.032 1.00 0.00 C +HETATM 55 C45 UNL 1 10.989 3.036 0.650 1.00 0.00 C +HETATM 56 C46 UNL 1 12.322 2.877 0.245 1.00 0.00 C +HETATM 57 C47 UNL 1 12.614 2.034 -0.831 1.00 0.00 C +HETATM 58 C48 UNL 1 11.590 1.354 -1.496 1.00 0.00 C +HETATM 59 O9 UNL 1 13.265 3.563 0.965 1.00 0.00 O +HETATM 60 C49 UNL 1 14.559 3.697 0.396 1.00 0.00 C +HETATM 61 O10 UNL 1 10.764 3.896 1.696 1.00 0.00 O +HETATM 62 C50 UNL 1 9.589 3.682 2.464 1.00 0.00 C +HETATM 63 O11 UNL 1 11.939 -3.645 -0.731 1.00 0.00 O +HETATM 64 C51 UNL 1 13.012 -2.711 -0.726 1.00 0.00 C +HETATM 65 O12 UNL 1 10.557 -5.102 0.988 1.00 0.00 O +HETATM 66 C52 UNL 1 9.958 -5.787 2.090 1.00 0.00 C +HETATM 67 C53 UNL 1 7.012 -0.987 -2.910 1.00 0.00 C +HETATM 68 H1 UNL 1 -6.039 1.533 1.923 1.00 0.00 H +HETATM 69 H2 UNL 1 -6.566 2.290 0.375 1.00 0.00 H +HETATM 70 H3 UNL 1 -4.956 1.530 0.492 1.00 0.00 H +HETATM 71 H4 UNL 1 -5.447 0.557 -1.428 1.00 0.00 H +HETATM 72 H5 UNL 1 -6.189 -1.067 -1.375 1.00 0.00 H +HETATM 73 H6 UNL 1 -7.280 0.346 -3.082 1.00 0.00 H +HETATM 74 H7 UNL 1 -7.808 1.487 -1.842 1.00 0.00 H +HETATM 75 H8 UNL 1 -9.152 -0.999 -3.712 1.00 0.00 H +HETATM 76 H9 UNL 1 -10.224 -1.752 1.081 1.00 0.00 H +HETATM 77 H10 UNL 1 -8.447 1.232 0.388 1.00 0.00 H +HETATM 78 H11 UNL 1 -8.579 -0.981 2.480 1.00 0.00 H +HETATM 79 H12 UNL 1 -7.721 0.511 2.797 1.00 0.00 H +HETATM 80 H13 UNL 1 -9.026 2.764 2.110 1.00 0.00 H +HETATM 81 H14 UNL 1 -12.835 0.207 3.977 1.00 0.00 H +HETATM 82 H15 UNL 1 -10.819 -0.967 3.314 1.00 0.00 H +HETATM 83 H16 UNL 1 -15.021 3.031 4.691 1.00 0.00 H +HETATM 84 H17 UNL 1 -13.893 1.872 5.409 1.00 0.00 H +HETATM 85 H18 UNL 1 -14.737 1.505 3.856 1.00 0.00 H +HETATM 86 H19 UNL 1 -10.979 5.850 1.523 1.00 0.00 H +HETATM 87 H20 UNL 1 -10.692 4.296 0.728 1.00 0.00 H +HETATM 88 H21 UNL 1 -9.463 5.000 1.843 1.00 0.00 H +HETATM 89 H22 UNL 1 -13.464 -3.371 0.394 1.00 0.00 H +HETATM 90 H23 UNL 1 -12.789 -1.735 0.516 1.00 0.00 H +HETATM 91 H24 UNL 1 -12.034 -3.115 1.405 1.00 0.00 H +HETATM 92 H25 UNL 1 -11.803 -3.042 -5.118 1.00 0.00 H +HETATM 93 H26 UNL 1 -11.307 -1.388 -4.746 1.00 0.00 H +HETATM 94 H27 UNL 1 -10.079 -2.693 -4.962 1.00 0.00 H +HETATM 95 H28 UNL 1 -6.245 -1.987 0.545 1.00 0.00 H +HETATM 96 H29 UNL 1 -6.389 -1.147 2.083 1.00 0.00 H +HETATM 97 H30 UNL 1 -4.103 -0.070 1.717 1.00 0.00 H +HETATM 98 H31 UNL 1 -4.189 -1.787 2.092 1.00 0.00 H +HETATM 99 H32 UNL 1 -1.776 -2.346 -1.334 1.00 0.00 H +HETATM 100 H33 UNL 1 -0.532 -2.415 -0.089 1.00 0.00 H +HETATM 101 H34 UNL 1 -1.520 0.238 -1.261 1.00 0.00 H +HETATM 102 H35 UNL 1 -0.191 -0.679 -1.996 1.00 0.00 H +HETATM 103 H36 UNL 1 1.183 -0.460 -0.020 1.00 0.00 H +HETATM 104 H37 UNL 1 -0.172 0.103 0.958 1.00 0.00 H +HETATM 105 H38 UNL 1 -0.278 2.220 -0.210 1.00 0.00 H +HETATM 106 H39 UNL 1 1.336 1.918 0.423 1.00 0.00 H +HETATM 107 H40 UNL 1 0.460 1.716 -2.506 1.00 0.00 H +HETATM 108 H41 UNL 1 1.492 2.957 -1.791 1.00 0.00 H +HETATM 109 H42 UNL 1 4.279 -0.392 -2.172 1.00 0.00 H +HETATM 110 H43 UNL 1 4.787 0.938 -3.223 1.00 0.00 H +HETATM 111 H44 UNL 1 5.789 1.004 -0.334 1.00 0.00 H +HETATM 112 H45 UNL 1 6.520 1.624 -1.837 1.00 0.00 H +HETATM 113 H46 UNL 1 5.100 -1.339 -0.470 1.00 0.00 H +HETATM 114 H47 UNL 1 6.175 -2.536 -1.218 1.00 0.00 H +HETATM 115 H48 UNL 1 6.255 -2.631 1.284 1.00 0.00 H +HETATM 116 H49 UNL 1 6.783 -0.950 1.367 1.00 0.00 H +HETATM 117 H50 UNL 1 8.119 -4.061 1.670 1.00 0.00 H +HETATM 118 H51 UNL 1 10.832 -1.381 -1.518 1.00 0.00 H +HETATM 119 H52 UNL 1 8.084 0.404 0.042 1.00 0.00 H +HETATM 120 H53 UNL 1 8.526 1.523 -2.268 1.00 0.00 H +HETATM 121 H54 UNL 1 9.561 0.168 -2.636 1.00 0.00 H +HETATM 122 H55 UNL 1 8.936 2.546 0.242 1.00 0.00 H +HETATM 123 H56 UNL 1 13.635 1.875 -1.158 1.00 0.00 H +HETATM 124 H57 UNL 1 11.859 0.714 -2.337 1.00 0.00 H +HETATM 125 H58 UNL 1 15.092 2.740 0.423 1.00 0.00 H +HETATM 126 H59 UNL 1 14.507 4.094 -0.623 1.00 0.00 H +HETATM 127 H60 UNL 1 15.125 4.410 1.005 1.00 0.00 H +HETATM 128 H61 UNL 1 9.471 2.627 2.738 1.00 0.00 H +HETATM 129 H62 UNL 1 9.682 4.257 3.389 1.00 0.00 H +HETATM 130 H63 UNL 1 8.702 4.048 1.934 1.00 0.00 H +HETATM 131 H64 UNL 1 12.990 -2.062 0.156 1.00 0.00 H +HETATM 132 H65 UNL 1 13.947 -3.278 -0.710 1.00 0.00 H +HETATM 133 H66 UNL 1 13.003 -2.116 -1.645 1.00 0.00 H +HETATM 134 H67 UNL 1 10.541 -6.691 2.273 1.00 0.00 H +HETATM 135 H68 UNL 1 9.990 -5.171 2.993 1.00 0.00 H +HETATM 136 H69 UNL 1 8.937 -6.101 1.854 1.00 0.00 H +HETATM 137 H70 UNL 1 6.047 -1.362 -3.269 1.00 0.00 H +HETATM 138 H71 UNL 1 7.349 -0.160 -3.542 1.00 0.00 H +HETATM 139 H72 UNL 1 7.741 -1.805 -2.907 1.00 0.00 H +CONECT 1 2 68 69 70 +CONECT 2 3 11 27 +CONECT 3 4 71 72 +CONECT 4 5 73 74 +CONECT 5 6 10 10 +CONECT 6 7 7 75 +CONECT 7 8 25 +CONECT 8 9 9 23 +CONECT 9 10 76 +CONECT 10 11 +CONECT 11 12 77 +CONECT 12 13 78 79 +CONECT 13 14 14 18 +CONECT 14 15 80 +CONECT 15 16 16 21 +CONECT 16 17 19 +CONECT 17 18 18 81 +CONECT 18 82 +CONECT 19 20 +CONECT 20 83 84 85 +CONECT 21 22 +CONECT 22 86 87 88 +CONECT 23 24 +CONECT 24 89 90 91 +CONECT 25 26 +CONECT 26 92 93 94 +CONECT 27 28 95 96 +CONECT 28 29 97 98 +CONECT 29 30 30 31 +CONECT 31 32 +CONECT 32 33 99 100 +CONECT 33 34 101 102 +CONECT 34 35 103 104 +CONECT 35 36 105 106 +CONECT 36 37 107 108 +CONECT 37 38 +CONECT 38 39 39 40 +CONECT 40 41 109 110 +CONECT 41 42 111 112 +CONECT 42 43 51 67 +CONECT 43 44 113 114 +CONECT 44 45 115 116 +CONECT 45 46 50 50 +CONECT 46 47 47 117 +CONECT 47 48 65 +CONECT 48 49 49 63 +CONECT 49 50 118 +CONECT 50 51 +CONECT 51 52 119 +CONECT 52 53 120 121 +CONECT 53 54 54 58 +CONECT 54 55 122 +CONECT 55 56 56 61 +CONECT 56 57 59 +CONECT 57 58 58 123 +CONECT 58 124 +CONECT 59 60 +CONECT 60 125 126 127 +CONECT 61 62 +CONECT 62 128 129 130 +CONECT 63 64 +CONECT 64 131 132 133 +CONECT 65 66 +CONECT 66 134 135 136 +CONECT 67 137 138 139 +END diff --git a/structures_3d/YXSLJKQTIDHPOT-LJCJQEJUSA-N.sdf b/structures_3d/YXSLJKQTIDHPOT-LJCJQEJUSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ee6a34d3e3c8d879672d4475203c66818c742321 --- /dev/null +++ b/structures_3d/YXSLJKQTIDHPOT-LJCJQEJUSA-N.sdf @@ -0,0 +1,289 @@ + + RDKit 3D + +139144 0 0 0 0 0 0 0 0999 V2000 + -5.9971 1.4731 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5949 0.1406 0.3794 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3522 -0.0051 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5441 0.4400 -2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6931 -0.4696 -1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4114 -1.1529 -2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4303 -2.0372 -2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.7259 -2.2305 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9951 -1.5559 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9795 -0.6569 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1849 0.1992 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5192 0.0747 2.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7841 0.8053 2.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8763 2.2008 2.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0422 2.8796 2.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1196 2.1737 3.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.0232 0.7891 3.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8629 0.1118 3.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.2170 2.9204 3.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2604 2.2786 4.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1642 4.2442 2.7668 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5327 4.8602 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7198 -3.1244 -0.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5327 -2.8012 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1688 -2.7720 -3.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0696 -2.4430 -4.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9372 -1.0953 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4195 -1.0367 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5656 -1.3821 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9765 -1.5010 -1.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2634 -1.4957 0.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3109 -1.7760 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7143 -0.4717 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2653 0.1419 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6216 1.6032 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2171 1.8924 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3508 1.0607 -2.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5572 1.5031 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7407 2.4587 -0.8623 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6458 0.6383 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9507 0.7991 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8435 -0.4805 -1.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1462 -1.6206 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8071 -1.8503 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2240 -2.2701 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7333 -3.4670 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9904 -3.9162 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7410 -3.1332 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2343 -1.9210 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9752 -1.4649 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3108 -0.1713 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1476 0.7477 -1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2595 1.4976 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9669 2.3673 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9888 3.0359 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3224 2.8771 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6139 2.0344 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5895 1.3535 -1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2649 3.5628 0.9654 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5587 3.6966 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7641 3.8964 1.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5885 3.6817 2.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9391 -3.6453 -0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0115 -2.7114 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5570 -5.1022 0.9882 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9583 -5.7869 2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0116 -0.9873 -2.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0389 1.5330 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5659 2.2897 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9564 1.5296 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4466 0.5568 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1894 -1.0675 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2796 0.3461 -3.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8081 1.4870 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1517 -0.9986 -3.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2239 -1.7523 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4466 1.2319 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5790 -0.9812 2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7208 0.5108 2.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0263 2.7645 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.8346 0.2066 3.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8195 -0.9665 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -15.0208 3.0310 4.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.8935 1.8716 5.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.7374 1.5047 3.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9789 5.8501 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6923 4.2965 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4631 4.9998 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -13.4641 -3.3713 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7886 -1.7351 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.0339 -3.1147 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.8035 -3.0420 -5.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3066 -1.3884 -4.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0795 -2.6930 -4.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2450 -1.9873 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3887 -1.1470 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1033 -0.0700 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1892 -1.7869 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7761 -2.3462 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5316 -2.4145 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5201 0.2379 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1906 -0.6789 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1833 -0.4603 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1717 0.1034 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2778 2.2195 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3355 1.9184 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4602 1.7156 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4916 2.9569 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2790 -0.3921 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7872 0.9379 -3.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7891 1.0042 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5198 1.6244 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1003 -1.3392 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1752 -2.5359 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2555 -2.6314 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7831 -0.9499 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1191 -4.0608 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8318 -1.3810 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0844 0.4038 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5259 1.5225 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5606 0.1684 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9361 2.5457 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6350 1.8751 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8593 0.7140 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0925 2.7397 0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5069 4.0943 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1248 4.4099 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4708 2.6266 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6819 4.2571 3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7016 4.0482 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9904 -2.0615 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9470 -3.2779 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0026 -2.1164 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5405 -6.6913 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9898 -5.1707 2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9373 -6.1006 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0472 -1.3620 -3.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3488 -0.1596 -3.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7408 -1.8048 -2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 16 19 1 0 + 19 20 1 0 + 15 21 1 0 + 21 22 1 0 + 8 23 1 0 + 23 24 1 0 + 7 25 1 0 + 25 26 1 0 + 2 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 2 0 + 38 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 1 0 + 43 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 2 0 + 47 48 1 0 + 48 49 2 0 + 49 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 2 0 + 54 55 1 0 + 55 56 2 0 + 56 57 1 0 + 57 58 2 0 + 56 59 1 0 + 59 60 1 0 + 55 61 1 0 + 61 62 1 0 + 48 63 1 0 + 63 64 1 0 + 47 65 1 0 + 65 66 1 0 + 42 67 1 0 + 11 2 1 0 + 10 5 2 0 + 18 13 1 0 + 51 42 1 0 + 50 45 2 0 + 58 53 1 0 + 1 68 1 0 + 1 69 1 0 + 1 70 1 0 + 3 71 1 0 + 3 72 1 0 + 4 73 1 0 + 4 74 1 0 + 6 75 1 0 + 9 76 1 0 + 11 77 1 0 + 12 78 1 0 + 12 79 1 0 + 14 80 1 0 + 17 81 1 0 + 18 82 1 0 + 20 83 1 0 + 20 84 1 0 + 20 85 1 0 + 22 86 1 0 + 22 87 1 0 + 22 88 1 0 + 24 89 1 0 + 24 90 1 0 + 24 91 1 0 + 26 92 1 0 + 26 93 1 0 + 26 94 1 0 + 27 95 1 0 + 27 96 1 0 + 28 97 1 0 + 28 98 1 0 + 32 99 1 0 + 32100 1 0 + 33101 1 0 + 33102 1 0 + 34103 1 0 + 34104 1 0 + 35105 1 0 + 35106 1 0 + 36107 1 0 + 36108 1 0 + 40109 1 0 + 40110 1 0 + 41111 1 0 + 41112 1 0 + 43113 1 0 + 43114 1 0 + 44115 1 0 + 44116 1 0 + 46117 1 0 + 49118 1 0 + 51119 1 0 + 52120 1 0 + 52121 1 0 + 54122 1 0 + 57123 1 0 + 58124 1 0 + 60125 1 0 + 60126 1 0 + 60127 1 0 + 62128 1 0 + 62129 1 0 + 62130 1 0 + 64131 1 0 + 64132 1 0 + 64133 1 0 + 66134 1 0 + 66135 1 0 + 66136 1 0 + 67137 1 0 + 67138 1 0 + 67139 1 0 +M CHG 2 2 1 42 1 +M END diff --git a/structures_3d/YXSLJKQTIDHPOT-LJCJQEJUSA-N.xyz b/structures_3d/YXSLJKQTIDHPOT-LJCJQEJUSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..33565f02ff8eb043de94ef4a8ef5c893598d7826 --- /dev/null +++ b/structures_3d/YXSLJKQTIDHPOT-LJCJQEJUSA-N.xyz @@ -0,0 +1,141 @@ +139 + +C -5.997131 1.473069 0.831109 +N -6.594944 0.140593 0.379406 +C -6.352167 -0.005120 -1.176656 +C -7.544137 0.439991 -2.024222 +C -8.693133 -0.469643 -1.679469 +C -9.411421 -1.152895 -2.667075 +C -10.430327 -2.037207 -2.305767 +C -10.725851 -2.230531 -0.944814 +C -9.995105 -1.555938 0.041150 +C -8.979511 -0.656937 -0.310618 +C -8.184922 0.199173 0.668523 +C -8.519200 0.074739 2.188548 +C -9.784056 0.805310 2.600311 +C -9.876292 2.200755 2.472379 +C -11.042165 2.879570 2.846222 +C -12.119594 2.173744 3.402034 +C -12.023182 0.789083 3.553015 +C -10.862922 0.111780 3.161580 +O -13.217015 2.920396 3.740301 +C -14.260354 2.278566 4.460553 +O -11.164209 4.244155 2.766840 +C -10.532672 4.860229 1.652873 +O -11.719823 -3.124381 -0.649092 +C -12.532698 -2.801181 0.478745 +O -11.168809 -2.772016 -3.196381 +C -11.069593 -2.443039 -4.573885 +C -5.937243 -1.095285 1.091504 +C -4.419516 -1.036675 1.326060 +C -3.565625 -1.382135 0.139647 +O -3.976525 -1.501030 -1.004385 +O -2.263439 -1.495652 0.522421 +C -1.310884 -1.776046 -0.522059 +C -0.714272 -0.471677 -1.054724 +C 0.265336 0.141943 -0.052151 +C 0.621627 1.603227 -0.342902 +C 1.217123 1.892380 -1.723453 +O 2.350818 1.060666 -2.026688 +C 3.557220 1.503142 -1.591781 +O 3.740716 2.458666 -0.862339 +C 4.645795 0.638292 -2.176739 +C 5.950711 0.799107 -1.399402 +N 6.843535 -0.480451 -1.468030 +C 6.146177 -1.620575 -0.613247 +C 6.807084 -1.850299 0.745479 +C 8.224039 -2.270123 0.484549 +C 8.733251 -3.467011 0.999418 +C 9.990449 -3.916223 0.601384 +C 10.740994 -3.133217 -0.299222 +C 10.234278 -1.921014 -0.790913 +C 8.975178 -1.464865 -0.395743 +C 8.310793 -0.171269 -0.862723 +C 9.147586 0.747676 -1.804641 +C 10.259518 1.497619 -1.093909 +C 9.966911 2.367320 -0.031788 +C 10.988751 3.035879 0.650356 +C 12.322404 2.877089 0.244515 +C 12.613898 2.034354 -0.830830 +C 11.589509 1.353536 -1.495686 +O 13.264940 3.562840 0.965439 +C 14.558723 3.696596 0.396336 +O 10.764102 3.896411 1.696372 +C 9.588501 3.681744 2.464006 +O 11.939133 -3.645277 -0.731041 +C 13.011525 -2.711439 -0.725802 +O 10.557009 -5.102178 0.988228 +C 9.958335 -5.786892 2.089525 +C 7.011594 -0.987259 -2.910196 +H -6.038943 1.532991 1.922526 +H -6.565927 2.289656 0.375234 +H -4.956433 1.529551 0.492334 +H -5.446603 0.556834 -1.427824 +H -6.189433 -1.067463 -1.374517 +H -7.279555 0.346086 -3.082442 +H -7.808078 1.486967 -1.841900 +H -9.151749 -0.998576 -3.711750 +H -10.223930 -1.752323 1.080987 +H -8.446552 1.231927 0.387786 +H -8.579027 -0.981231 2.480492 +H -7.720759 0.510806 2.797494 +H -9.026337 2.764487 2.110039 +H -12.834609 0.206569 3.977275 +H -10.819454 -0.966519 3.313972 +H -15.020787 3.031043 4.690738 +H -13.893495 1.871560 5.408506 +H -14.737389 1.504673 3.855652 +H -10.978921 5.850104 1.523304 +H -10.692343 4.296479 0.727728 +H -9.463108 4.999764 1.842612 +H -13.464149 -3.371342 0.393512 +H -12.788611 -1.735122 0.515566 +H -12.033905 -3.114740 1.405187 +H -11.803467 -3.042030 -5.117781 +H -11.306551 -1.388377 -4.746068 +H -10.079485 -2.692986 -4.962047 +H -6.245018 -1.987324 0.545368 +H -6.388707 -1.147001 2.082762 +H -4.103283 -0.069996 1.717293 +H -4.189159 -1.786910 2.092269 +H -1.776088 -2.346250 -1.333944 +H -0.531584 -2.414539 -0.088706 +H -1.520090 0.237934 -1.260796 +H -0.190590 -0.678887 -1.996157 +H 1.183280 -0.460339 -0.019610 +H -0.171718 0.103433 0.957758 +H -0.277757 2.219528 -0.210456 +H 1.335510 1.918352 0.422767 +H 0.460186 1.715571 -2.506193 +H 1.491609 2.956891 -1.791246 +H 4.279017 -0.392061 -2.171500 +H 4.787178 0.937924 -3.223021 +H 5.789141 1.004204 -0.334108 +H 6.519829 1.624448 -1.837163 +H 5.100265 -1.339246 -0.469623 +H 6.175197 -2.535894 -1.217598 +H 6.255466 -2.631371 1.283723 +H 6.783051 -0.949947 1.367457 +H 8.119114 -4.060836 1.670407 +H 10.831763 -1.380986 -1.517503 +H 8.084393 0.403770 0.042405 +H 8.525930 1.522531 -2.267850 +H 9.560624 0.168378 -2.636182 +H 8.936053 2.545651 0.241975 +H 13.634955 1.875067 -1.158116 +H 11.859279 0.714024 -2.337393 +H 15.092478 2.739699 0.422724 +H 14.506888 4.094312 -0.623110 +H 15.124807 4.409947 1.004501 +H 9.470780 2.626570 2.737571 +H 9.681890 4.257071 3.388960 +H 8.701552 4.048195 1.933922 +H 12.990372 -2.061538 0.156227 +H 13.947040 -3.277908 -0.710256 +H 13.002636 -2.116446 -1.645311 +H 10.540535 -6.691296 2.273055 +H 9.989828 -5.170672 2.992659 +H 8.937347 -6.100555 1.854350 +H 6.047157 -1.362044 -3.268857 +H 7.348801 -0.159634 -3.541699 +H 7.740813 -1.804769 -2.907338 diff --git a/structures_3d/YYGZBCNOJHZTGA-GHMZBOCLSA-N.pdb b/structures_3d/YYGZBCNOJHZTGA-GHMZBOCLSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..22897589f20ed063ffae2921041ff32838ce2bc3 --- /dev/null +++ b/structures_3d/YYGZBCNOJHZTGA-GHMZBOCLSA-N.pdb @@ -0,0 +1,47 @@ +HETATM 1 C1 UNL 1 4.140 0.028 -0.890 1.00 0.00 C +HETATM 2 C2 UNL 1 3.406 1.175 -1.186 1.00 0.00 C +HETATM 3 C3 UNL 1 2.251 1.474 -0.460 1.00 0.00 C +HETATM 4 C4 UNL 1 1.817 0.623 0.566 1.00 0.00 C +HETATM 5 C5 UNL 1 2.570 -0.523 0.860 1.00 0.00 C +HETATM 6 C6 UNL 1 3.723 -0.821 0.133 1.00 0.00 C +HETATM 7 C7 UNL 1 0.577 0.950 1.363 1.00 0.00 C +HETATM 8 O1 UNL 1 -0.269 -0.192 1.501 1.00 0.00 O +HETATM 9 C8 UNL 1 -1.090 -0.454 0.342 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.262 -1.981 0.261 1.00 0.00 C +HETATM 11 O2 UNL 1 -1.763 -2.411 -1.001 1.00 0.00 O +HETATM 12 C10 UNL 1 -2.432 0.315 0.467 1.00 0.00 C +HETATM 13 C11 UNL 1 -3.269 0.289 -0.818 1.00 0.00 C +HETATM 14 O3 UNL 1 -2.572 0.895 -1.902 1.00 0.00 O +HETATM 15 O4 UNL 1 -3.206 -0.180 1.566 1.00 0.00 O +HETATM 16 H1 UNL 1 5.039 -0.204 -1.456 1.00 0.00 H +HETATM 17 H2 UNL 1 3.734 1.838 -1.982 1.00 0.00 H +HETATM 18 H3 UNL 1 1.694 2.375 -0.703 1.00 0.00 H +HETATM 19 H4 UNL 1 2.252 -1.192 1.658 1.00 0.00 H +HETATM 20 H5 UNL 1 4.296 -1.714 0.367 1.00 0.00 H +HETATM 21 H6 UNL 1 0.023 1.789 0.927 1.00 0.00 H +HETATM 22 H7 UNL 1 0.887 1.255 2.368 1.00 0.00 H +HETATM 23 H8 UNL 1 -0.567 -0.120 -0.563 1.00 0.00 H +HETATM 24 H9 UNL 1 -0.298 -2.477 0.421 1.00 0.00 H +HETATM 25 H10 UNL 1 -1.929 -2.351 1.045 1.00 0.00 H +HETATM 26 H11 UNL 1 -1.142 -2.099 -1.682 1.00 0.00 H +HETATM 27 H12 UNL 1 -2.200 1.360 0.704 1.00 0.00 H +HETATM 28 H13 UNL 1 -4.212 0.828 -0.668 1.00 0.00 H +HETATM 29 H14 UNL 1 -3.551 -0.728 -1.099 1.00 0.00 H +HETATM 30 H15 UNL 1 -2.667 1.858 -1.811 1.00 0.00 H +HETATM 31 H16 UNL 1 -3.982 0.395 1.674 1.00 0.00 H +CONECT 1 2 2 6 16 +CONECT 2 3 17 +CONECT 3 4 4 18 +CONECT 4 5 7 +CONECT 5 6 6 19 +CONECT 6 20 +CONECT 7 8 21 22 +CONECT 8 9 +CONECT 9 10 12 23 +CONECT 10 11 24 25 +CONECT 11 26 +CONECT 12 13 15 27 +CONECT 13 14 28 29 +CONECT 14 30 +CONECT 15 31 +END diff --git a/structures_3d/YYGZBCNOJHZTGA-GHMZBOCLSA-N.sdf b/structures_3d/YYGZBCNOJHZTGA-GHMZBOCLSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..54b2d4174632f2287d71db3d5faf0456a94f3190 --- /dev/null +++ b/structures_3d/YYGZBCNOJHZTGA-GHMZBOCLSA-N.sdf @@ -0,0 +1,67 @@ + + RDKit 3D + + 31 31 0 0 0 0 0 0 0 0999 V2000 + 4.1402 0.0281 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4059 1.1753 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2514 1.4744 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8170 0.6232 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5700 -0.5231 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7233 -0.8207 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5771 0.9498 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2686 -0.1917 1.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0897 -0.4544 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2619 -1.9805 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7631 -2.4115 -1.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4321 0.3150 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2688 0.2893 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5719 0.8946 -1.9018 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2060 -0.1801 1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0388 -0.2037 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7341 1.8384 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6936 2.3754 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2518 -1.1920 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2958 -1.7145 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0232 1.7887 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8869 1.2549 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5668 -0.1204 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2975 -2.4766 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9295 -2.3512 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1417 -2.0994 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1999 1.3598 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2122 0.8276 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5513 -0.7283 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6666 1.8584 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9816 0.3951 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 12 15 1 0 + 6 1 1 0 + 1 16 1 0 + 2 17 1 0 + 3 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 9 23 1 0 + 10 24 1 0 + 10 25 1 0 + 11 26 1 0 + 12 27 1 0 + 13 28 1 0 + 13 29 1 0 + 14 30 1 0 + 15 31 1 0 +M END diff --git a/structures_3d/YYGZBCNOJHZTGA-GHMZBOCLSA-N.xyz b/structures_3d/YYGZBCNOJHZTGA-GHMZBOCLSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f779075714d60edb2c45483a7fc82460e40a974b --- /dev/null +++ b/structures_3d/YYGZBCNOJHZTGA-GHMZBOCLSA-N.xyz @@ -0,0 +1,33 @@ +31 + +C 4.140165 0.028094 -0.890256 +C 3.405904 1.175340 -1.185675 +C 2.251391 1.474353 -0.459523 +C 1.817048 0.623204 0.566055 +C 2.569973 -0.523103 0.859850 +C 3.723271 -0.820666 0.133008 +C 0.577111 0.949836 1.362528 +O -0.268563 -0.191701 1.500606 +C -1.089654 -0.454416 0.341807 +C -1.261911 -1.980516 0.260774 +O -1.763115 -2.411472 -1.000881 +C -2.432100 0.314971 0.466932 +C -3.268765 0.289342 -0.818301 +O -2.571924 0.894605 -1.901773 +O -3.206013 -0.180069 1.566071 +H 5.038756 -0.203681 -1.455939 +H 3.734077 1.838420 -1.982004 +H 1.693607 2.375437 -0.703046 +H 2.251824 -1.192036 1.657667 +H 4.295761 -1.714482 0.366744 +H 0.023240 1.788700 0.926687 +H 0.886928 1.254874 2.368301 +H -0.566757 -0.120362 -0.562924 +H -0.297501 -2.476581 0.420612 +H -1.929472 -2.351171 1.045273 +H -1.141667 -2.099439 -1.682206 +H -2.199933 1.359780 0.703968 +H -4.212152 0.827556 -0.668352 +H -3.551287 -0.728337 -1.099499 +H -2.666634 1.858446 -1.810570 +H -3.981605 0.395075 1.674068 diff --git a/structures_3d/YYGZBCNOJHZTGA-QWRGUYRKSA-N.pdb b/structures_3d/YYGZBCNOJHZTGA-QWRGUYRKSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..22897589f20ed063ffae2921041ff32838ce2bc3 --- /dev/null +++ b/structures_3d/YYGZBCNOJHZTGA-QWRGUYRKSA-N.pdb @@ -0,0 +1,47 @@ +HETATM 1 C1 UNL 1 4.140 0.028 -0.890 1.00 0.00 C +HETATM 2 C2 UNL 1 3.406 1.175 -1.186 1.00 0.00 C +HETATM 3 C3 UNL 1 2.251 1.474 -0.460 1.00 0.00 C +HETATM 4 C4 UNL 1 1.817 0.623 0.566 1.00 0.00 C +HETATM 5 C5 UNL 1 2.570 -0.523 0.860 1.00 0.00 C +HETATM 6 C6 UNL 1 3.723 -0.821 0.133 1.00 0.00 C +HETATM 7 C7 UNL 1 0.577 0.950 1.363 1.00 0.00 C +HETATM 8 O1 UNL 1 -0.269 -0.192 1.501 1.00 0.00 O +HETATM 9 C8 UNL 1 -1.090 -0.454 0.342 1.00 0.00 C +HETATM 10 C9 UNL 1 -1.262 -1.981 0.261 1.00 0.00 C +HETATM 11 O2 UNL 1 -1.763 -2.411 -1.001 1.00 0.00 O +HETATM 12 C10 UNL 1 -2.432 0.315 0.467 1.00 0.00 C +HETATM 13 C11 UNL 1 -3.269 0.289 -0.818 1.00 0.00 C +HETATM 14 O3 UNL 1 -2.572 0.895 -1.902 1.00 0.00 O +HETATM 15 O4 UNL 1 -3.206 -0.180 1.566 1.00 0.00 O +HETATM 16 H1 UNL 1 5.039 -0.204 -1.456 1.00 0.00 H +HETATM 17 H2 UNL 1 3.734 1.838 -1.982 1.00 0.00 H +HETATM 18 H3 UNL 1 1.694 2.375 -0.703 1.00 0.00 H +HETATM 19 H4 UNL 1 2.252 -1.192 1.658 1.00 0.00 H +HETATM 20 H5 UNL 1 4.296 -1.714 0.367 1.00 0.00 H +HETATM 21 H6 UNL 1 0.023 1.789 0.927 1.00 0.00 H +HETATM 22 H7 UNL 1 0.887 1.255 2.368 1.00 0.00 H +HETATM 23 H8 UNL 1 -0.567 -0.120 -0.563 1.00 0.00 H +HETATM 24 H9 UNL 1 -0.298 -2.477 0.421 1.00 0.00 H +HETATM 25 H10 UNL 1 -1.929 -2.351 1.045 1.00 0.00 H +HETATM 26 H11 UNL 1 -1.142 -2.099 -1.682 1.00 0.00 H +HETATM 27 H12 UNL 1 -2.200 1.360 0.704 1.00 0.00 H +HETATM 28 H13 UNL 1 -4.212 0.828 -0.668 1.00 0.00 H +HETATM 29 H14 UNL 1 -3.551 -0.728 -1.099 1.00 0.00 H +HETATM 30 H15 UNL 1 -2.667 1.858 -1.811 1.00 0.00 H +HETATM 31 H16 UNL 1 -3.982 0.395 1.674 1.00 0.00 H +CONECT 1 2 2 6 16 +CONECT 2 3 17 +CONECT 3 4 4 18 +CONECT 4 5 7 +CONECT 5 6 6 19 +CONECT 6 20 +CONECT 7 8 21 22 +CONECT 8 9 +CONECT 9 10 12 23 +CONECT 10 11 24 25 +CONECT 11 26 +CONECT 12 13 15 27 +CONECT 13 14 28 29 +CONECT 14 30 +CONECT 15 31 +END diff --git a/structures_3d/YYGZBCNOJHZTGA-QWRGUYRKSA-N.sdf b/structures_3d/YYGZBCNOJHZTGA-QWRGUYRKSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..54b2d4174632f2287d71db3d5faf0456a94f3190 --- /dev/null +++ b/structures_3d/YYGZBCNOJHZTGA-QWRGUYRKSA-N.sdf @@ -0,0 +1,67 @@ + + RDKit 3D + + 31 31 0 0 0 0 0 0 0 0999 V2000 + 4.1402 0.0281 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4059 1.1753 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2514 1.4744 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8170 0.6232 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5700 -0.5231 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7233 -0.8207 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5771 0.9498 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2686 -0.1917 1.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0897 -0.4544 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2619 -1.9805 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7631 -2.4115 -1.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4321 0.3150 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2688 0.2893 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5719 0.8946 -1.9018 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2060 -0.1801 1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0388 -0.2037 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7341 1.8384 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6936 2.3754 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2518 -1.1920 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2958 -1.7145 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0232 1.7887 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8869 1.2549 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5668 -0.1204 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2975 -2.4766 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9295 -2.3512 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1417 -2.0994 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1999 1.3598 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2122 0.8276 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5513 -0.7283 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6666 1.8584 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9816 0.3951 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 12 15 1 0 + 6 1 1 0 + 1 16 1 0 + 2 17 1 0 + 3 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 9 23 1 0 + 10 24 1 0 + 10 25 1 0 + 11 26 1 0 + 12 27 1 0 + 13 28 1 0 + 13 29 1 0 + 14 30 1 0 + 15 31 1 0 +M END diff --git a/structures_3d/YYGZBCNOJHZTGA-QWRGUYRKSA-N.xyz b/structures_3d/YYGZBCNOJHZTGA-QWRGUYRKSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f779075714d60edb2c45483a7fc82460e40a974b --- /dev/null +++ b/structures_3d/YYGZBCNOJHZTGA-QWRGUYRKSA-N.xyz @@ -0,0 +1,33 @@ +31 + +C 4.140165 0.028094 -0.890256 +C 3.405904 1.175340 -1.185675 +C 2.251391 1.474353 -0.459523 +C 1.817048 0.623204 0.566055 +C 2.569973 -0.523103 0.859850 +C 3.723271 -0.820666 0.133008 +C 0.577111 0.949836 1.362528 +O -0.268563 -0.191701 1.500606 +C -1.089654 -0.454416 0.341807 +C -1.261911 -1.980516 0.260774 +O -1.763115 -2.411472 -1.000881 +C -2.432100 0.314971 0.466932 +C -3.268765 0.289342 -0.818301 +O -2.571924 0.894605 -1.901773 +O -3.206013 -0.180069 1.566071 +H 5.038756 -0.203681 -1.455939 +H 3.734077 1.838420 -1.982004 +H 1.693607 2.375437 -0.703046 +H 2.251824 -1.192036 1.657667 +H 4.295761 -1.714482 0.366744 +H 0.023240 1.788700 0.926687 +H 0.886928 1.254874 2.368301 +H -0.566757 -0.120362 -0.562924 +H -0.297501 -2.476581 0.420612 +H -1.929472 -2.351171 1.045273 +H -1.141667 -2.099439 -1.682206 +H -2.199933 1.359780 0.703968 +H -4.212152 0.827556 -0.668352 +H -3.551287 -0.728337 -1.099499 +H -2.666634 1.858446 -1.810570 +H -3.981605 0.395075 1.674068 diff --git a/structures_3d/YYQUWEHEBOMRPH-NYUBLWNDSA-N.pdb b/structures_3d/YYQUWEHEBOMRPH-NYUBLWNDSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5f17597ffa719e45cbfb9febfea349449df3d43e --- /dev/null +++ b/structures_3d/YYQUWEHEBOMRPH-NYUBLWNDSA-N.pdb @@ -0,0 +1,115 @@ +HETATM 1 C1 UNL 1 0.492 -4.889 1.581 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.506 -4.062 0.765 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.494 -4.511 -0.699 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.300 -2.545 0.983 1.00 0.00 C +HETATM 5 C5 UNL 1 1.058 -1.967 0.493 1.00 0.00 C +HETATM 6 O1 UNL 1 1.891 -2.605 -0.144 1.00 0.00 O +HETATM 7 N1 UNL 1 1.267 -0.653 0.871 1.00 0.00 N +HETATM 8 C6 UNL 1 2.385 0.136 0.372 1.00 0.00 C +HETATM 9 C7 UNL 1 1.811 1.479 -0.139 1.00 0.00 C +HETATM 10 O2 UNL 1 1.366 1.606 -1.282 1.00 0.00 O +HETATM 11 N2 UNL 1 1.702 2.494 0.789 1.00 0.00 N +HETATM 12 C8 UNL 1 1.060 3.745 0.432 1.00 0.00 C +HETATM 13 C9 UNL 1 -0.433 3.659 0.751 1.00 0.00 C +HETATM 14 O3 UNL 1 -0.852 3.204 1.812 1.00 0.00 O +HETATM 15 N3 UNL 1 -1.275 4.114 -0.245 1.00 0.00 N +HETATM 16 C10 UNL 1 -2.737 4.005 -0.102 1.00 0.00 C +HETATM 17 C11 UNL 1 -3.165 2.582 -0.524 1.00 0.00 C +HETATM 18 O4 UNL 1 -3.802 2.338 -1.544 1.00 0.00 O +HETATM 19 N4 UNL 1 -2.753 1.595 0.338 1.00 0.00 N +HETATM 20 C12 UNL 1 -2.858 0.177 0.012 1.00 0.00 C +HETATM 21 C13 UNL 1 -1.784 -0.548 0.843 1.00 0.00 C +HETATM 22 O5 UNL 1 -1.273 -0.050 1.849 1.00 0.00 O +HETATM 23 N5 UNL 1 -1.393 -1.778 0.371 1.00 0.00 N +HETATM 24 C14 UNL 1 -4.260 -0.378 0.302 1.00 0.00 C +HETATM 25 C15 UNL 1 -4.500 -1.728 -0.334 1.00 0.00 C +HETATM 26 C16 UNL 1 -4.522 -2.892 0.445 1.00 0.00 C +HETATM 27 C17 UNL 1 -4.690 -4.140 -0.157 1.00 0.00 C +HETATM 28 C18 UNL 1 -4.841 -4.235 -1.538 1.00 0.00 C +HETATM 29 C19 UNL 1 -4.834 -3.082 -2.320 1.00 0.00 C +HETATM 30 C20 UNL 1 -4.665 -1.834 -1.721 1.00 0.00 C +HETATM 31 C21 UNL 1 -3.451 5.054 -0.952 1.00 0.00 C +HETATM 32 C22 UNL 1 -3.636 6.327 -0.182 1.00 0.00 C +HETATM 33 O6 UNL 1 -3.902 6.437 1.002 1.00 0.00 O +HETATM 34 O7 UNL 1 -3.540 7.420 -0.964 1.00 0.00 O +HETATM 35 C23 UNL 1 3.478 0.245 1.443 1.00 0.00 C +HETATM 36 C24 UNL 1 4.771 0.902 0.953 1.00 0.00 C +HETATM 37 C25 UNL 1 5.560 0.018 -0.014 1.00 0.00 C +HETATM 38 N6 UNL 1 6.828 0.684 -0.296 1.00 0.00 N +HETATM 39 C26 UNL 1 7.672 0.081 -1.045 1.00 0.00 C +HETATM 40 N7 UNL 1 7.589 -1.118 -1.662 1.00 0.00 N +HETATM 41 N8 UNL 1 8.853 0.667 -1.334 1.00 0.00 N +HETATM 42 H1 UNL 1 0.476 -4.593 2.634 1.00 0.00 H +HETATM 43 H2 UNL 1 1.515 -4.776 1.211 1.00 0.00 H +HETATM 44 H3 UNL 1 0.237 -5.953 1.533 1.00 0.00 H +HETATM 45 H4 UNL 1 -1.506 -4.304 1.155 1.00 0.00 H +HETATM 46 H5 UNL 1 0.473 -4.342 -1.179 1.00 0.00 H +HETATM 47 H6 UNL 1 -1.260 -3.995 -1.287 1.00 0.00 H +HETATM 48 H7 UNL 1 -0.708 -5.583 -0.769 1.00 0.00 H +HETATM 49 H8 UNL 1 -0.335 -2.356 2.066 1.00 0.00 H +HETATM 50 H9 UNL 1 0.527 -0.188 1.398 1.00 0.00 H +HETATM 51 H10 UNL 1 2.799 -0.369 -0.507 1.00 0.00 H +HETATM 52 H11 UNL 1 1.644 2.233 1.767 1.00 0.00 H +HETATM 53 H12 UNL 1 1.496 4.536 1.050 1.00 0.00 H +HETATM 54 H13 UNL 1 1.232 3.979 -0.624 1.00 0.00 H +HETATM 55 H14 UNL 1 -0.907 4.055 -1.190 1.00 0.00 H +HETATM 56 H15 UNL 1 -2.998 4.115 0.958 1.00 0.00 H +HETATM 57 H16 UNL 1 -2.179 1.851 1.148 1.00 0.00 H +HETATM 58 H17 UNL 1 -2.599 0.073 -1.049 1.00 0.00 H +HETATM 59 H18 UNL 1 -1.696 -2.045 -0.559 1.00 0.00 H +HETATM 60 H19 UNL 1 -5.030 0.312 -0.069 1.00 0.00 H +HETATM 61 H20 UNL 1 -4.425 -0.442 1.386 1.00 0.00 H +HETATM 62 H21 UNL 1 -4.398 -2.839 1.524 1.00 0.00 H +HETATM 63 H22 UNL 1 -4.701 -5.040 0.453 1.00 0.00 H +HETATM 64 H23 UNL 1 -4.972 -5.208 -2.006 1.00 0.00 H +HETATM 65 H24 UNL 1 -4.962 -3.155 -3.397 1.00 0.00 H +HETATM 66 H25 UNL 1 -4.664 -0.941 -2.345 1.00 0.00 H +HETATM 67 H26 UNL 1 -2.889 5.256 -1.871 1.00 0.00 H +HETATM 68 H27 UNL 1 -4.458 4.729 -1.241 1.00 0.00 H +HETATM 69 H28 UNL 1 -3.760 8.163 -0.366 1.00 0.00 H +HETATM 70 H29 UNL 1 3.107 0.804 2.310 1.00 0.00 H +HETATM 71 H30 UNL 1 3.712 -0.758 1.825 1.00 0.00 H +HETATM 72 H31 UNL 1 4.561 1.871 0.487 1.00 0.00 H +HETATM 73 H32 UNL 1 5.399 1.116 1.828 1.00 0.00 H +HETATM 74 H33 UNL 1 5.735 -0.959 0.453 1.00 0.00 H +HETATM 75 H34 UNL 1 4.997 -0.127 -0.943 1.00 0.00 H +HETATM 76 H35 UNL 1 8.473 -1.616 -1.647 1.00 0.00 H +HETATM 77 H36 UNL 1 6.837 -1.710 -1.332 1.00 0.00 H +HETATM 78 H37 UNL 1 8.837 1.634 -1.022 1.00 0.00 H +HETATM 79 H38 UNL 1 9.073 0.616 -2.321 1.00 0.00 H +CONECT 1 2 42 43 44 +CONECT 2 3 4 45 +CONECT 3 46 47 48 +CONECT 4 5 23 49 +CONECT 5 6 6 7 +CONECT 7 8 50 +CONECT 8 9 35 51 +CONECT 9 10 10 11 +CONECT 11 12 52 +CONECT 12 13 53 54 +CONECT 13 14 14 15 +CONECT 15 16 55 +CONECT 16 17 31 56 +CONECT 17 18 18 19 +CONECT 19 20 57 +CONECT 20 21 24 58 +CONECT 21 22 22 23 +CONECT 23 59 +CONECT 24 25 60 61 +CONECT 25 26 26 30 +CONECT 26 27 62 +CONECT 27 28 28 63 +CONECT 28 29 64 +CONECT 29 30 30 65 +CONECT 30 66 +CONECT 31 32 67 68 +CONECT 32 33 33 34 +CONECT 34 69 +CONECT 35 36 70 71 +CONECT 36 37 72 73 +CONECT 37 38 74 75 +CONECT 38 39 39 +CONECT 39 40 41 +CONECT 40 76 77 +CONECT 41 78 79 +END diff --git a/structures_3d/YYQUWEHEBOMRPH-NYUBLWNDSA-N.sdf b/structures_3d/YYQUWEHEBOMRPH-NYUBLWNDSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b52bd806f2b788bd33d4186733529d902e3b5ec2 --- /dev/null +++ b/structures_3d/YYQUWEHEBOMRPH-NYUBLWNDSA-N.sdf @@ -0,0 +1,164 @@ + + RDKit 3D + + 79 80 0 0 0 0 0 0 0 0999 V2000 + 0.4922 -4.8893 1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5062 -4.0622 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4944 -4.5108 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2996 -2.5445 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0585 -1.9667 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8914 -2.6050 -0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2666 -0.6530 0.8714 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3846 0.1364 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8109 1.4792 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3660 1.6062 -1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7023 2.4943 0.7893 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0602 3.7452 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4329 3.6595 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8523 3.2041 1.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2748 4.1145 -0.2447 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7367 4.0047 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1655 2.5819 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 2.3383 -1.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7528 1.5948 0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8582 0.1767 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7841 -0.5478 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2728 -0.0501 1.8487 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3930 -1.7777 0.3712 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2604 -0.3779 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4997 -1.7280 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5223 -2.8923 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6898 -4.1401 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8405 -4.2355 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8339 -3.0823 -2.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6655 -1.8338 -1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4514 5.0538 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6358 6.3267 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9024 6.4368 1.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5398 7.4202 -0.9644 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4778 0.2446 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7712 0.9019 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5600 0.0176 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8280 0.6839 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6717 0.0811 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5889 -1.1182 -1.6622 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8535 0.6671 -1.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4764 -4.5930 2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5154 -4.7764 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2365 -5.9529 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5055 -4.3035 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4730 -4.3417 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2595 -3.9945 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7079 -5.5835 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3354 -2.3565 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5266 -0.1880 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7988 -0.3693 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6444 2.2332 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4956 4.5363 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2316 3.9791 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9069 4.0552 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9985 4.1145 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1794 1.8515 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5994 0.0726 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6957 -2.0445 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0304 0.3116 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4246 -0.4416 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3985 -2.8390 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7008 -5.0399 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9716 -5.2077 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9615 -3.1548 -3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6640 -0.9410 -2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8893 5.2563 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4582 4.7290 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7601 8.1629 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1068 0.8043 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7124 -0.7585 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5607 1.8714 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3994 1.1158 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7350 -0.9589 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9971 -0.1269 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4726 -1.6156 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8369 -1.7100 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8374 1.6341 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0733 0.6159 -2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 20 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 16 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 8 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 38 39 2 3 + 39 40 1 0 + 39 41 1 0 + 23 4 1 0 + 30 25 1 0 + 1 42 1 0 + 1 43 1 0 + 1 44 1 0 + 2 45 1 0 + 3 46 1 0 + 3 47 1 0 + 3 48 1 0 + 4 49 1 0 + 7 50 1 0 + 8 51 1 0 + 11 52 1 0 + 12 53 1 0 + 12 54 1 0 + 15 55 1 0 + 16 56 1 0 + 19 57 1 0 + 20 58 1 0 + 23 59 1 0 + 24 60 1 0 + 24 61 1 0 + 26 62 1 0 + 27 63 1 0 + 28 64 1 0 + 29 65 1 0 + 30 66 1 0 + 31 67 1 0 + 31 68 1 0 + 34 69 1 0 + 35 70 1 0 + 35 71 1 0 + 36 72 1 0 + 36 73 1 0 + 37 74 1 0 + 37 75 1 0 + 40 76 1 0 + 40 77 1 0 + 41 78 1 0 + 41 79 1 0 +M END diff --git a/structures_3d/YYQUWEHEBOMRPH-NYUBLWNDSA-N.xyz b/structures_3d/YYQUWEHEBOMRPH-NYUBLWNDSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2005d430b1f75394ed49b113f7ddca54975a8f02 --- /dev/null +++ b/structures_3d/YYQUWEHEBOMRPH-NYUBLWNDSA-N.xyz @@ -0,0 +1,81 @@ +79 + +C 0.492153 -4.889279 1.580610 +C -0.506241 -4.062227 0.765144 +C -0.494365 -4.510845 -0.699296 +C -0.299576 -2.544539 0.983300 +C 1.058493 -1.966712 0.492868 +O 1.891434 -2.605019 -0.143574 +N 1.266550 -0.653004 0.871393 +C 2.384579 0.136439 0.372159 +C 1.810926 1.479206 -0.139326 +O 1.366018 1.606225 -1.281587 +N 1.702290 2.494324 0.789307 +C 1.060244 3.745209 0.431558 +C -0.432886 3.659475 0.750658 +O -0.852279 3.204139 1.812378 +N -1.274774 4.114493 -0.244664 +C -2.736704 4.004727 -0.101821 +C -3.165481 2.581892 -0.523912 +O -3.801737 2.338290 -1.544331 +N -2.752830 1.594767 0.338414 +C -2.858198 0.176694 0.012478 +C -1.784072 -0.547834 0.843166 +O -1.272820 -0.050074 1.848671 +N -1.392965 -1.777693 0.371216 +C -4.260395 -0.377874 0.302318 +C -4.499676 -1.727968 -0.333727 +C -4.522309 -2.892292 0.445309 +C -4.689806 -4.140116 -0.156865 +C -4.840550 -4.235480 -1.538223 +C -4.833898 -3.082251 -2.320107 +C -4.665475 -1.833790 -1.721405 +C -3.451450 5.053794 -0.951727 +C -3.635808 6.326666 -0.182295 +O -3.902435 6.436769 1.002086 +O -3.539799 7.420173 -0.964432 +C 3.477838 0.244579 1.443415 +C 4.771182 0.901878 0.953452 +C 5.560008 0.017572 -0.014354 +N 6.828007 0.683925 -0.296032 +C 7.671658 0.081138 -1.045336 +N 7.588915 -1.118193 -1.662248 +N 8.853460 0.667058 -1.333755 +H 0.476426 -4.593045 2.634486 +H 1.515360 -4.776411 1.211281 +H 0.236522 -5.952929 1.532892 +H -1.505504 -4.303522 1.154638 +H 0.473025 -4.341690 -1.179016 +H -1.259518 -3.994543 -1.286705 +H -0.707921 -5.583474 -0.768911 +H -0.335388 -2.356483 2.065601 +H 0.526638 -0.188016 1.398312 +H 2.798787 -0.369348 -0.507264 +H 1.644352 2.233204 1.766836 +H 1.495552 4.536261 1.049730 +H 1.231563 3.979109 -0.624088 +H -0.906855 4.055224 -1.190010 +H -2.998491 4.114538 0.958138 +H -2.179395 1.851454 1.147767 +H -2.599393 0.072593 -1.048714 +H -1.695741 -2.044500 -0.559462 +H -5.030356 0.311567 -0.069374 +H -4.424636 -0.441634 1.385883 +H -4.398459 -2.839021 1.524229 +H -4.700815 -5.039906 0.453203 +H -4.971643 -5.207694 -2.005673 +H -4.961509 -3.154800 -3.397018 +H -4.663992 -0.940967 -2.345348 +H -2.889292 5.256329 -1.870515 +H -4.458225 4.728987 -1.240730 +H -3.760061 8.162943 -0.365917 +H 3.106804 0.804348 2.310355 +H 3.712424 -0.758476 1.825194 +H 4.560750 1.871369 0.487042 +H 5.399417 1.115790 1.828428 +H 5.735002 -0.958940 0.452975 +H 4.997118 -0.126887 -0.942611 +H 8.472569 -1.615610 -1.647273 +H 6.836936 -1.710028 -1.332267 +H 8.837374 1.634104 -1.021953 +H 9.073345 0.615865 -2.320662 diff --git a/structures_3d/YZQCXOFQZKCETR-UWVGGRQHSA-N.pdb b/structures_3d/YZQCXOFQZKCETR-UWVGGRQHSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e7a1f7a5646831f4c93edd19d05ce68b3b19d73e --- /dev/null +++ b/structures_3d/YZQCXOFQZKCETR-UWVGGRQHSA-N.pdb @@ -0,0 +1,54 @@ +HETATM 1 C1 UNL 1 -3.104 2.497 -0.129 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.402 2.265 1.051 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.950 0.981 1.356 1.00 0.00 C +HETATM 4 C4 UNL 1 -2.197 -0.086 0.479 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.906 0.158 -0.705 1.00 0.00 C +HETATM 6 C6 UNL 1 -3.357 1.444 -1.006 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.681 -1.472 0.792 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.470 -1.872 -0.065 1.00 0.00 C +HETATM 9 C9 UNL 1 -0.077 -3.304 0.306 1.00 0.00 C +HETATM 10 O1 UNL 1 -0.778 -4.296 0.171 1.00 0.00 O +HETATM 11 O2 UNL 1 1.139 -3.420 0.887 1.00 0.00 O +HETATM 12 N1 UNL 1 0.644 -0.942 0.131 1.00 0.00 N +HETATM 13 C10 UNL 1 1.542 -0.673 -0.871 1.00 0.00 C +HETATM 14 O3 UNL 1 1.434 -1.138 -2.004 1.00 0.00 O +HETATM 15 C11 UNL 1 2.716 0.255 -0.459 1.00 0.00 C +HETATM 16 C12 UNL 1 2.199 1.593 0.077 1.00 0.00 C +HETATM 17 C13 UNL 1 2.131 1.643 1.579 1.00 0.00 C +HETATM 18 O4 UNL 1 2.304 2.637 2.266 1.00 0.00 O +HETATM 19 O5 UNL 1 1.781 0.486 2.176 1.00 0.00 O +HETATM 20 N2 UNL 1 3.563 0.492 -1.657 1.00 0.00 N +HETATM 21 H1 UNL 1 -3.456 3.498 -0.366 1.00 0.00 H +HETATM 22 H2 UNL 1 -2.205 3.087 1.735 1.00 0.00 H +HETATM 23 H3 UNL 1 -1.402 0.820 2.281 1.00 0.00 H +HETATM 24 H4 UNL 1 -3.109 -0.651 -1.404 1.00 0.00 H +HETATM 25 H5 UNL 1 -3.905 1.624 -1.928 1.00 0.00 H +HETATM 26 H6 UNL 1 -1.421 -1.534 1.858 1.00 0.00 H +HETATM 27 H7 UNL 1 -2.501 -2.188 0.650 1.00 0.00 H +HETATM 28 H8 UNL 1 -0.731 -1.879 -1.130 1.00 0.00 H +HETATM 29 H9 UNL 1 1.239 -4.385 1.028 1.00 0.00 H +HETATM 30 H10 UNL 1 0.964 -0.788 1.085 1.00 0.00 H +HETATM 31 H11 UNL 1 3.329 -0.277 0.277 1.00 0.00 H +HETATM 32 H12 UNL 1 1.210 1.845 -0.322 1.00 0.00 H +HETATM 33 H13 UNL 1 2.887 2.399 -0.209 1.00 0.00 H +HETATM 34 H14 UNL 1 1.795 0.730 3.129 1.00 0.00 H +HETATM 35 H15 UNL 1 3.813 -0.427 -2.036 1.00 0.00 H +HETATM 36 H16 UNL 1 2.962 0.879 -2.391 1.00 0.00 H +CONECT 1 2 2 6 21 +CONECT 2 3 22 +CONECT 3 4 4 23 +CONECT 4 5 7 +CONECT 5 6 6 24 +CONECT 6 25 +CONECT 7 8 26 27 +CONECT 8 9 12 28 +CONECT 9 10 10 11 +CONECT 11 29 +CONECT 12 13 30 +CONECT 13 14 14 15 +CONECT 15 16 20 31 +CONECT 16 17 32 33 +CONECT 17 18 18 19 +CONECT 19 34 +CONECT 20 35 36 +END diff --git a/structures_3d/YZQCXOFQZKCETR-UWVGGRQHSA-N.sdf b/structures_3d/YZQCXOFQZKCETR-UWVGGRQHSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6da527d1475e06b55f5f1fad81985e9474576fe7 --- /dev/null +++ b/structures_3d/YZQCXOFQZKCETR-UWVGGRQHSA-N.sdf @@ -0,0 +1,77 @@ + + RDKit 3D + + 36 36 0 0 0 0 0 0 0 0999 V2000 + -3.1045 2.4967 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4017 2.2655 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9505 0.9805 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1965 -0.0855 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9056 0.1580 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3572 1.4437 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6808 -1.4721 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4699 -1.8722 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0767 -3.3043 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7779 -4.2959 0.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1386 -3.4199 0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6443 -0.9417 0.1311 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5424 -0.6726 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4340 -1.1379 -2.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7159 0.2555 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1985 1.5935 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1310 1.6430 1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3042 2.6370 2.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7807 0.4857 2.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5627 0.4917 -1.6573 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4558 3.4975 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2051 3.0875 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4024 0.8200 2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1085 -0.6508 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9047 1.6241 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4213 -1.5340 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5013 -2.1879 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7308 -1.8794 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2393 -4.3851 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9636 -0.7884 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3288 -0.2772 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2096 1.8447 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8875 2.3990 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7946 0.7297 3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8134 -0.4272 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9622 0.8790 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 15 20 1 0 + 6 1 1 0 + 1 21 1 0 + 2 22 1 0 + 3 23 1 0 + 5 24 1 0 + 6 25 1 0 + 7 26 1 0 + 7 27 1 0 + 8 28 1 0 + 11 29 1 0 + 12 30 1 0 + 15 31 1 0 + 16 32 1 0 + 16 33 1 0 + 19 34 1 0 + 20 35 1 0 + 20 36 1 0 +M END diff --git a/structures_3d/YZQCXOFQZKCETR-UWVGGRQHSA-N.xyz b/structures_3d/YZQCXOFQZKCETR-UWVGGRQHSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b876cb80ba8c2fa2f0a2f77774aa32d0cf276ef9 --- /dev/null +++ b/structures_3d/YZQCXOFQZKCETR-UWVGGRQHSA-N.xyz @@ -0,0 +1,38 @@ +36 + +C -3.104494 2.496703 -0.129296 +C -2.401749 2.265496 1.051370 +C -1.950466 0.980502 1.355689 +C -2.196500 -0.085513 0.478957 +C -2.905602 0.157964 -0.704989 +C -3.357164 1.443680 -1.006312 +C -1.680798 -1.472054 0.791906 +C -0.469862 -1.872176 -0.064742 +C -0.076686 -3.304283 0.306345 +O -0.777929 -4.295918 0.171081 +O 1.138609 -3.419898 0.886820 +N 0.644268 -0.941706 0.131130 +C 1.542442 -0.672585 -0.870705 +O 1.433968 -1.137915 -2.004272 +C 2.715861 0.255459 -0.458668 +C 2.198536 1.593487 0.077251 +C 2.130981 1.643019 1.579183 +O 2.304226 2.637040 2.266157 +O 1.780662 0.485712 2.175508 +N 3.562699 0.491655 -1.657335 +H -3.455832 3.497538 -0.366330 +H -2.205106 3.087476 1.735022 +H -1.402428 0.820022 2.280618 +H -3.108516 -0.650772 -1.403871 +H -3.904743 1.624064 -1.927866 +H -1.421286 -1.533996 1.857707 +H -2.501342 -2.187941 0.649920 +H -0.730806 -1.879441 -1.129548 +H 1.239260 -4.385139 1.027671 +H 0.963621 -0.788440 1.085278 +H 3.328817 -0.277218 0.276974 +H 1.209552 1.844650 -0.322171 +H 2.887499 2.399036 -0.209167 +H 1.794647 0.729741 3.129158 +H 3.813441 -0.427205 -2.035527 +H 2.962221 0.878954 -2.391259 diff --git a/structures_3d/ZAFHJWMYLXQRDD-UHFFFAOYSA-N.pdb b/structures_3d/ZAFHJWMYLXQRDD-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..30d8be8050d522d7e535c74082849ee6cf842036 --- /dev/null +++ b/structures_3d/ZAFHJWMYLXQRDD-UHFFFAOYSA-N.pdb @@ -0,0 +1,111 @@ +HETATM 1 O1 UNL 1 -1.796 -3.363 1.053 1.00 0.00 O +HETATM 2 C1 UNL 1 -2.507 -2.452 0.638 1.00 0.00 C +HETATM 3 N1 UNL 1 -2.005 -1.296 0.093 1.00 0.00 N +HETATM 4 C2 UNL 1 -0.577 -0.991 0.114 1.00 0.00 C +HETATM 5 C3 UNL 1 -0.333 -0.058 1.317 1.00 0.00 C +HETATM 6 O2 UNL 1 -1.194 0.733 1.724 1.00 0.00 O +HETATM 7 N2 UNL 1 0.941 -0.132 1.853 1.00 0.00 N +HETATM 8 C4 UNL 1 1.306 0.646 3.039 1.00 0.00 C +HETATM 9 C5 UNL 1 2.663 1.356 2.944 1.00 0.00 C +HETATM 10 O3 UNL 1 3.163 1.932 3.909 1.00 0.00 O +HETATM 11 N3 UNL 1 3.231 1.359 1.692 1.00 0.00 N +HETATM 12 C6 UNL 1 4.542 1.926 1.434 1.00 0.00 C +HETATM 13 C7 UNL 1 5.485 0.857 0.870 1.00 0.00 C +HETATM 14 O4 UNL 1 5.221 -0.343 0.843 1.00 0.00 O +HETATM 15 N4 UNL 1 6.677 1.375 0.386 1.00 0.00 N +HETATM 16 C8 UNL 1 7.549 0.514 -0.395 1.00 0.00 C +HETATM 17 C9 UNL 1 7.050 0.461 -1.844 1.00 0.00 C +HETATM 18 O5 UNL 1 6.086 1.101 -2.270 1.00 0.00 O +HETATM 19 N5 UNL 1 7.773 -0.338 -2.684 1.00 0.00 N +HETATM 20 C10 UNL 1 -0.169 -0.291 -1.190 1.00 0.00 C +HETATM 21 C11 UNL 1 1.284 -0.435 -1.518 1.00 0.00 C +HETATM 22 C12 UNL 1 2.226 0.573 -1.577 1.00 0.00 C +HETATM 23 N6 UNL 1 3.420 0.025 -1.951 1.00 0.00 N +HETATM 24 C13 UNL 1 3.284 -1.332 -2.120 1.00 0.00 C +HETATM 25 C14 UNL 1 1.951 -1.650 -1.884 1.00 0.00 C +HETATM 26 C15 UNL 1 1.544 -2.991 -2.043 1.00 0.00 C +HETATM 27 C16 UNL 1 2.482 -3.959 -2.423 1.00 0.00 C +HETATM 28 C17 UNL 1 3.815 -3.613 -2.629 1.00 0.00 C +HETATM 29 C18 UNL 1 4.240 -2.291 -2.479 1.00 0.00 C +HETATM 30 C19 UNL 1 -4.039 -2.525 0.711 1.00 0.00 C +HETATM 31 N7 UNL 1 -4.747 -1.360 0.191 1.00 0.00 N +HETATM 32 C20 UNL 1 -5.017 -1.259 -1.165 1.00 0.00 C +HETATM 33 O6 UNL 1 -4.519 -2.017 -1.996 1.00 0.00 O +HETATM 34 C21 UNL 1 -6.029 -0.166 -1.542 1.00 0.00 C +HETATM 35 N8 UNL 1 -6.345 0.716 -0.421 1.00 0.00 N +HETATM 36 C22 UNL 1 -7.617 1.244 -0.284 1.00 0.00 C +HETATM 37 O7 UNL 1 -8.581 0.889 -0.955 1.00 0.00 O +HETATM 38 C23 UNL 1 -7.740 2.379 0.743 1.00 0.00 C +HETATM 39 N9 UNL 1 -6.746 2.284 1.810 1.00 0.00 N +HETATM 40 C24 UNL 1 -5.638 3.114 1.890 1.00 0.00 C +HETATM 41 O8 UNL 1 -5.341 3.928 1.018 1.00 0.00 O +HETATM 42 C25 UNL 1 -4.797 2.896 3.130 1.00 0.00 C +HETATM 43 H1 UNL 1 -2.644 -0.511 0.077 1.00 0.00 H +HETATM 44 H2 UNL 1 -0.014 -1.918 0.272 1.00 0.00 H +HETATM 45 H3 UNL 1 1.539 -0.907 1.590 1.00 0.00 H +HETATM 46 H4 UNL 1 1.334 -0.060 3.879 1.00 0.00 H +HETATM 47 H5 UNL 1 0.548 1.415 3.248 1.00 0.00 H +HETATM 48 H6 UNL 1 2.819 0.769 0.984 1.00 0.00 H +HETATM 49 H7 UNL 1 4.401 2.716 0.682 1.00 0.00 H +HETATM 50 H8 UNL 1 4.997 2.350 2.345 1.00 0.00 H +HETATM 51 H9 UNL 1 6.678 2.358 0.127 1.00 0.00 H +HETATM 52 H10 UNL 1 8.549 0.958 -0.381 1.00 0.00 H +HETATM 53 H11 UNL 1 7.581 -0.489 0.043 1.00 0.00 H +HETATM 54 H12 UNL 1 7.378 -0.433 -3.614 1.00 0.00 H +HETATM 55 H13 UNL 1 8.236 -1.158 -2.321 1.00 0.00 H +HETATM 56 H14 UNL 1 -0.449 0.772 -1.154 1.00 0.00 H +HETATM 57 H15 UNL 1 -0.740 -0.715 -2.035 1.00 0.00 H +HETATM 58 H16 UNL 1 2.142 1.640 -1.400 1.00 0.00 H +HETATM 59 H17 UNL 1 4.284 0.539 -2.114 1.00 0.00 H +HETATM 60 H18 UNL 1 0.510 -3.279 -1.881 1.00 0.00 H +HETATM 61 H19 UNL 1 2.164 -4.989 -2.558 1.00 0.00 H +HETATM 62 H20 UNL 1 4.534 -4.378 -2.911 1.00 0.00 H +HETATM 63 H21 UNL 1 5.278 -2.021 -2.627 1.00 0.00 H +HETATM 64 H22 UNL 1 -4.319 -2.608 1.768 1.00 0.00 H +HETATM 65 H23 UNL 1 -4.375 -3.419 0.167 1.00 0.00 H +HETATM 66 H24 UNL 1 -5.444 -0.929 0.795 1.00 0.00 H +HETATM 67 H25 UNL 1 -5.610 0.455 -2.335 1.00 0.00 H +HETATM 68 H26 UNL 1 -6.933 -0.668 -1.910 1.00 0.00 H +HETATM 69 H27 UNL 1 -5.600 1.306 -0.051 1.00 0.00 H +HETATM 70 H28 UNL 1 -8.726 2.312 1.223 1.00 0.00 H +HETATM 71 H29 UNL 1 -7.663 3.340 0.213 1.00 0.00 H +HETATM 72 H30 UNL 1 -6.884 1.580 2.537 1.00 0.00 H +HETATM 73 H31 UNL 1 -4.178 2.005 2.989 1.00 0.00 H +HETATM 74 H32 UNL 1 -4.145 3.757 3.282 1.00 0.00 H +HETATM 75 H33 UNL 1 -5.442 2.768 4.016 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 30 +CONECT 3 4 43 +CONECT 4 5 20 44 +CONECT 5 6 6 7 +CONECT 7 8 45 +CONECT 8 9 46 47 +CONECT 9 10 10 11 +CONECT 11 12 48 +CONECT 12 13 49 50 +CONECT 13 14 14 15 +CONECT 15 16 51 +CONECT 16 17 52 53 +CONECT 17 18 18 19 +CONECT 19 54 55 +CONECT 20 21 56 57 +CONECT 21 22 22 25 +CONECT 22 23 58 +CONECT 23 24 59 +CONECT 24 25 29 29 +CONECT 25 26 26 +CONECT 26 27 60 +CONECT 27 28 28 61 +CONECT 28 29 62 +CONECT 29 63 +CONECT 30 31 64 65 +CONECT 31 32 66 +CONECT 32 33 33 34 +CONECT 34 35 67 68 +CONECT 35 36 69 +CONECT 36 37 37 38 +CONECT 38 39 70 71 +CONECT 39 40 72 +CONECT 40 41 41 42 +CONECT 42 73 74 75 +END diff --git a/structures_3d/ZAFHJWMYLXQRDD-UHFFFAOYSA-N.sdf b/structures_3d/ZAFHJWMYLXQRDD-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..38dc3b357f169ed3521e72d86f994c5a036e318e --- /dev/null +++ b/structures_3d/ZAFHJWMYLXQRDD-UHFFFAOYSA-N.sdf @@ -0,0 +1,156 @@ + + RDKit 3D + + 75 76 0 0 0 0 0 0 0 0999 V2000 + -1.7962 -3.3633 1.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5074 -2.4523 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0049 -1.2958 0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5766 -0.9910 0.1143 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3327 -0.0584 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1940 0.7329 1.7243 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9412 -0.1318 1.8534 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3057 0.6457 3.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6625 1.3563 2.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1634 1.9324 3.9089 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2310 1.3589 1.6923 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5417 1.9256 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4849 0.8566 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2208 -0.3432 0.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6772 1.3754 0.3856 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5494 0.5139 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0499 0.4614 -1.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0859 1.1008 -2.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7732 -0.3378 -2.6841 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1695 -0.2914 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2844 -0.4352 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2261 0.5731 -1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4203 0.0248 -1.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2843 -1.3324 -2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9514 -1.6499 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5439 -2.9913 -2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4823 -3.9593 -2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8148 -3.6127 -2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2396 -2.2913 -2.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0392 -2.5250 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7472 -1.3597 0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0168 -1.2589 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5190 -2.0173 -1.9961 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0290 -0.1658 -1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3453 0.7160 -0.4206 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6175 1.2442 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5813 0.8895 -0.9551 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7403 2.3790 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7460 2.2836 1.8104 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6382 3.1135 1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3410 3.9276 1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7972 2.8957 3.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6445 -0.5108 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0145 -1.9180 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5393 -0.9069 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3338 -0.0602 3.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5480 1.4147 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8186 0.7687 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4012 2.7156 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9975 2.3501 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6784 2.3579 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5488 0.9582 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5813 -0.4886 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3776 -0.4333 -3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2362 -1.1579 -2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4488 0.7722 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7404 -0.7150 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1420 1.6395 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2838 0.5388 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5097 -3.2786 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1636 -4.9895 -2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5339 -4.3777 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2781 -2.0211 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3189 -2.6077 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3748 -3.4192 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4437 -0.9294 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6105 0.4552 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9326 -0.6682 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5998 1.3058 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7257 2.3120 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6634 3.3402 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8842 1.5798 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1779 2.0050 2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1449 3.7574 3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4418 2.7680 4.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 4 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 2 30 1 0 + 30 31 1 0 + 31 32 1 0 + 32 33 2 0 + 32 34 1 0 + 34 35 1 0 + 35 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 2 0 + 40 42 1 0 + 25 21 1 0 + 29 24 2 0 + 3 43 1 0 + 4 44 1 1 + 7 45 1 0 + 8 46 1 0 + 8 47 1 0 + 11 48 1 0 + 12 49 1 0 + 12 50 1 0 + 15 51 1 0 + 16 52 1 0 + 16 53 1 0 + 19 54 1 0 + 19 55 1 0 + 20 56 1 0 + 20 57 1 0 + 22 58 1 0 + 23 59 1 0 + 26 60 1 0 + 27 61 1 0 + 28 62 1 0 + 29 63 1 0 + 30 64 1 0 + 30 65 1 0 + 31 66 1 0 + 34 67 1 0 + 34 68 1 0 + 35 69 1 0 + 38 70 1 0 + 38 71 1 0 + 39 72 1 0 + 42 73 1 0 + 42 74 1 0 + 42 75 1 0 +M END diff --git a/structures_3d/ZAFHJWMYLXQRDD-UHFFFAOYSA-N.xyz b/structures_3d/ZAFHJWMYLXQRDD-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7216d19d7213633938152ea738df84b05b14ee2f --- /dev/null +++ b/structures_3d/ZAFHJWMYLXQRDD-UHFFFAOYSA-N.xyz @@ -0,0 +1,77 @@ +75 + +O -1.796250 -3.363318 1.053100 +C -2.507415 -2.452267 0.637596 +N -2.004942 -1.295767 0.093303 +C -0.576644 -0.990993 0.114334 +C -0.332682 -0.058406 1.317166 +O -1.194026 0.732947 1.724267 +N 0.941208 -0.131759 1.853387 +C 1.305656 0.645684 3.038611 +C 2.662514 1.356267 2.944314 +O 3.163397 1.932360 3.908930 +N 3.230960 1.358939 1.692268 +C 4.541738 1.925578 1.433615 +C 5.484882 0.856630 0.870126 +O 5.220804 -0.343219 0.843022 +N 6.677245 1.375428 0.385588 +C 7.549359 0.513895 -0.394927 +C 7.049881 0.461379 -1.844232 +O 6.085874 1.100807 -2.269660 +N 7.773181 -0.337758 -2.684095 +C -0.169465 -0.291414 -1.189974 +C 1.284443 -0.435223 -1.517955 +C 2.226088 0.573117 -1.576596 +N 3.420331 0.024817 -1.950957 +C 3.284297 -1.332438 -2.119872 +C 1.951351 -1.649937 -1.884089 +C 1.543920 -2.991269 -2.043157 +C 2.482268 -3.959270 -2.423303 +C 3.814821 -3.612681 -2.628672 +C 4.239615 -2.291327 -2.479171 +C -4.039217 -2.525030 0.710838 +N -4.747223 -1.359683 0.191115 +C -5.016766 -1.258899 -1.164738 +O -4.518994 -2.017300 -1.996139 +C -6.029034 -0.165790 -1.541729 +N -6.345254 0.715959 -0.420554 +C -7.617492 1.244243 -0.284216 +O -8.581257 0.889500 -0.955120 +C -7.740255 2.378967 0.743349 +N -6.745962 2.283566 1.810372 +C -5.638156 3.113536 1.889570 +O -5.341017 3.927579 1.017635 +C -4.797170 2.895724 3.130139 +H -2.644458 -0.510848 0.076742 +H -0.014495 -1.917952 0.271674 +H 1.539323 -0.906935 1.589616 +H 1.333808 -0.060190 3.878713 +H 0.547978 1.414730 3.247883 +H 2.818632 0.768663 0.983989 +H 4.401161 2.715582 0.682061 +H 4.997483 2.350149 2.344944 +H 6.678357 2.357900 0.127233 +H 8.548839 0.958171 -0.380736 +H 7.581276 -0.488642 0.043148 +H 7.377624 -0.433323 -3.613902 +H 8.236248 -1.157930 -2.320700 +H -0.448750 0.772216 -1.154030 +H -0.740450 -0.715001 -2.034522 +H 2.141960 1.639509 -1.400476 +H 4.283761 0.538767 -2.113975 +H 0.509652 -3.278550 -1.880736 +H 2.163621 -4.989495 -2.557960 +H 4.533864 -4.377674 -2.911365 +H 5.278088 -2.021124 -2.627472 +H -4.318897 -2.607694 1.768205 +H -4.374758 -3.419210 0.167460 +H -5.443667 -0.929382 0.794745 +H -5.610499 0.455174 -2.335266 +H -6.932622 -0.668151 -1.909610 +H -5.599830 1.305797 -0.050546 +H -8.725685 2.311975 1.222791 +H -7.663370 3.340160 0.212821 +H -6.884172 1.579792 2.537474 +H -4.177905 2.004967 2.989266 +H -4.144910 3.757402 3.281624 +H -5.441821 2.767975 4.015961 diff --git a/structures_3d/ZAIZDXVMSSDZFA-QRPNPIFTSA-N.pdb b/structures_3d/ZAIZDXVMSSDZFA-QRPNPIFTSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..916f9308ab25994270b28227681e4e8839bc1df6 --- /dev/null +++ b/structures_3d/ZAIZDXVMSSDZFA-QRPNPIFTSA-N.pdb @@ -0,0 +1,38 @@ +HETATM 1 C1 UNL 1 -2.622 1.501 -0.605 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.356 0.409 -1.422 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.422 -0.523 -1.014 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.760 -0.361 0.204 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.036 0.729 1.003 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.965 1.656 0.598 1.00 0.00 C +HETATM 7 C7 UNL 1 0.225 -1.409 0.561 1.00 0.00 C +HETATM 8 C8 UNL 1 1.575 -0.994 0.011 1.00 0.00 C +HETATM 9 C9 UNL 1 1.980 0.307 0.604 1.00 0.00 C +HETATM 10 O1 UNL 1 2.115 1.277 -0.193 1.00 0.00 O +HETATM 11 O2 UNL 1 2.196 0.440 1.953 1.00 0.00 O +HETATM 12 N1 UNL 1 1.422 -0.821 -1.440 1.00 0.00 N +HETATM 13 CL1 UNL 1 -2.250 2.373 -0.871 1.00 0.00 CL +HETATM 14 H1 UNL 1 -3.353 2.238 -0.915 1.00 0.00 H +HETATM 15 H2 UNL 1 -2.874 0.284 -2.373 1.00 0.00 H +HETATM 16 H3 UNL 1 -1.202 -1.387 -1.646 1.00 0.00 H +HETATM 17 H4 UNL 1 -0.524 0.846 1.937 1.00 0.00 H +HETATM 18 H5 UNL 1 -2.161 2.512 1.259 1.00 0.00 H +HETATM 19 H6 UNL 1 0.295 -1.476 1.681 1.00 0.00 H +HETATM 20 H7 UNL 1 -0.058 -2.401 0.197 1.00 0.00 H +HETATM 21 H8 UNL 1 2.311 -1.766 0.265 1.00 0.00 H +HETATM 22 H9 UNL 1 2.102 1.364 2.397 1.00 0.00 H +HETATM 23 H10 UNL 1 1.748 0.135 -1.737 1.00 0.00 H +HETATM 24 H11 UNL 1 1.953 -1.535 -1.975 1.00 0.00 H +HETATM 25 H12 UNL 1 -1.199 3.010 -0.271 1.00 0.00 H +CONECT 1 2 2 6 14 +CONECT 2 3 15 +CONECT 3 4 4 16 +CONECT 4 5 7 +CONECT 5 6 6 17 +CONECT 6 18 +CONECT 7 8 19 20 +CONECT 8 9 12 21 +CONECT 9 10 10 11 +CONECT 11 22 +CONECT 12 23 24 +CONECT 13 25 +END diff --git a/structures_3d/ZAIZDXVMSSDZFA-QRPNPIFTSA-N.sdf b/structures_3d/ZAIZDXVMSSDZFA-QRPNPIFTSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..01f14513014506f75ca71da9e12a7e594ff576b9 --- /dev/null +++ b/structures_3d/ZAIZDXVMSSDZFA-QRPNPIFTSA-N.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 25 24 0 0 0 0 0 0 0 0999 V2000 + -2.6221 1.5012 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3556 0.4094 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4220 -0.5226 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7600 -0.3606 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0365 0.7295 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9648 1.6562 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2252 -1.4089 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5746 -0.9937 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9799 0.3066 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1147 1.2774 -0.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1958 0.4395 1.9534 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4216 -0.8215 -1.4399 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2505 2.3732 -0.8707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3526 2.2382 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8738 0.2842 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2018 -1.3867 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5238 0.8461 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1608 2.5123 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2949 -1.4758 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0577 -2.4014 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3111 -1.7655 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1019 1.3637 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7478 0.1352 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9533 -1.5346 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1987 3.0102 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 8 12 1 0 + 6 1 1 0 + 1 14 1 0 + 2 15 1 0 + 3 16 1 0 + 5 17 1 0 + 6 18 1 0 + 7 19 1 0 + 7 20 1 0 + 8 21 1 0 + 11 22 1 0 + 12 23 1 0 + 12 24 1 0 + 13 25 1 0 +M END diff --git a/structures_3d/ZAIZDXVMSSDZFA-QRPNPIFTSA-N.xyz b/structures_3d/ZAIZDXVMSSDZFA-QRPNPIFTSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a912b9e849b31d5e1073565a79b2ecc4e5634380 --- /dev/null +++ b/structures_3d/ZAIZDXVMSSDZFA-QRPNPIFTSA-N.xyz @@ -0,0 +1,27 @@ +25 + +C -2.622062 1.501192 -0.604740 +C -2.355645 0.409414 -1.421535 +C -1.422036 -0.522616 -1.014281 +C -0.760000 -0.360563 0.204303 +C -1.036454 0.729484 1.003443 +C -1.964845 1.656192 0.598341 +C 0.225160 -1.408906 0.560823 +C 1.574575 -0.993685 0.011471 +C 1.979868 0.306602 0.603863 +O 2.114746 1.277352 -0.192705 +O 2.195801 0.439531 1.953423 +N 1.421586 -0.821474 -1.439886 +Cl -2.250478 2.373158 -0.870673 +H -3.352609 2.238214 -0.914735 +H -2.873816 0.284225 -2.373437 +H -1.201812 -1.386707 -1.646044 +H -0.523811 0.846144 1.937129 +H -2.160752 2.512322 1.259219 +H 0.294928 -1.475754 1.680996 +H -0.057667 -2.401383 0.197219 +H 2.311057 -1.765511 0.264818 +H 2.101933 1.363706 2.397143 +H 1.747834 0.135207 -1.736573 +H 1.953279 -1.534641 -1.975176 +H -1.198686 3.010175 -0.271387 diff --git a/structures_3d/ZCCIPPOKBCJFDN-UHFFFAOYSA-N.pdb b/structures_3d/ZCCIPPOKBCJFDN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c5f536f0367a3c582cb2d8c93b0cee9e74d73dd --- /dev/null +++ b/structures_3d/ZCCIPPOKBCJFDN-UHFFFAOYSA-N.pdb @@ -0,0 +1,6 @@ +HETATM 1 N1 UNL 1 0.000 0.000 0.096 1.00 0.00 N1+ +HETATM 2 O1 UNL 1 -0.265 0.998 0.786 1.00 0.00 O +HETATM 3 O2 UNL 1 -0.904 -0.584 -0.525 1.00 0.00 O1- +HETATM 4 O3 UNL 1 1.169 -0.414 0.027 1.00 0.00 O1- +CONECT 1 2 2 3 4 +END diff --git a/structures_3d/ZCCIPPOKBCJFDN-UHFFFAOYSA-N.sdf b/structures_3d/ZCCIPPOKBCJFDN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bc451cb751e59c2ac508b49fc1b8fba7057f6865 --- /dev/null +++ b/structures_3d/ZCCIPPOKBCJFDN-UHFFFAOYSA-N.sdf @@ -0,0 +1,13 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2653 0.9981 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9037 -0.5837 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1689 -0.4145 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 +M CHG 3 1 1 3 -1 4 -1 +M END diff --git a/structures_3d/ZCCIPPOKBCJFDN-UHFFFAOYSA-N.xyz b/structures_3d/ZCCIPPOKBCJFDN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..763a27c1a3234ea5fd0db2a7ee5bbf3db18d7a5e --- /dev/null +++ b/structures_3d/ZCCIPPOKBCJFDN-UHFFFAOYSA-N.xyz @@ -0,0 +1,6 @@ +4 + +N 0.000000 0.000000 0.096019 +O -0.265293 0.998148 0.786191 +O -0.903657 -0.583656 -0.525083 +O 1.168950 -0.414492 0.026948 diff --git a/structures_3d/ZCQWOFVYLHDMMC-UHFFFAOYSA-N.pdb b/structures_3d/ZCQWOFVYLHDMMC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..446b9e372c2320e904152c6f9b11532df5e97e06 --- /dev/null +++ b/structures_3d/ZCQWOFVYLHDMMC-UHFFFAOYSA-N.pdb @@ -0,0 +1,14 @@ +HETATM 1 O1 UNL 1 0.309 -1.175 0.157 1.00 0.00 O +HETATM 2 C1 UNL 1 1.238 -0.191 -0.001 1.00 0.00 C +HETATM 3 N1 UNL 1 0.748 1.018 -0.159 1.00 0.00 N +HETATM 4 C2 UNL 1 -0.609 0.821 -0.101 1.00 0.00 C +HETATM 5 C3 UNL 1 -0.879 -0.511 0.091 1.00 0.00 C +HETATM 6 H1 UNL 1 2.275 -0.495 0.019 1.00 0.00 H +HETATM 7 H2 UNL 1 -1.309 1.639 -0.200 1.00 0.00 H +HETATM 8 H3 UNL 1 -1.773 -1.106 0.194 1.00 0.00 H +CONECT 1 2 5 +CONECT 2 3 3 6 +CONECT 3 4 +CONECT 4 5 5 7 +CONECT 5 8 +END diff --git a/structures_3d/ZCQWOFVYLHDMMC-UHFFFAOYSA-N.sdf b/structures_3d/ZCQWOFVYLHDMMC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d68e26c6240672182ca38353c3d593f06df89e06 --- /dev/null +++ b/structures_3d/ZCQWOFVYLHDMMC-UHFFFAOYSA-N.sdf @@ -0,0 +1,21 @@ + + RDKit 3D + + 8 8 0 0 0 0 0 0 0 0999 V2000 + 0.3094 -1.1746 0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2378 -0.1909 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7475 1.0182 -0.1586 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6088 0.8211 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8787 -0.5108 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2747 -0.4953 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3087 1.6389 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7733 -1.1064 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 1 1 0 + 2 6 1 0 + 4 7 1 0 + 5 8 1 0 +M END diff --git a/structures_3d/ZCQWOFVYLHDMMC-UHFFFAOYSA-N.xyz b/structures_3d/ZCQWOFVYLHDMMC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0e5e3f50e14ec79e87d368738ef4ae3d2ed50773 --- /dev/null +++ b/structures_3d/ZCQWOFVYLHDMMC-UHFFFAOYSA-N.xyz @@ -0,0 +1,10 @@ +8 + +O 0.309391 -1.174623 0.157054 +C 1.237846 -0.190882 -0.000754 +N 0.747534 1.018161 -0.158612 +C -0.608828 0.821052 -0.101101 +C -0.878656 -0.510837 0.090719 +H 2.274728 -0.495319 0.018796 +H -1.308748 1.638885 -0.199730 +H -1.773267 -1.106437 0.193627 diff --git a/structures_3d/ZDOBFUIMGBWEAB-UHFFFAOYSA-N.pdb b/structures_3d/ZDOBFUIMGBWEAB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4b4c735855cc1a349eb7e0c547a5a2060af602ea --- /dev/null +++ b/structures_3d/ZDOBFUIMGBWEAB-UHFFFAOYSA-N.pdb @@ -0,0 +1,198 @@ +HETATM 1 O1 UNL 1 -4.647 -0.326 1.839 1.00 0.00 O +HETATM 2 C1 UNL 1 -5.116 -0.374 0.712 1.00 0.00 C +HETATM 3 N1 UNL 1 -5.050 -1.471 -0.159 1.00 0.00 N +HETATM 4 C2 UNL 1 -3.911 -2.336 0.031 1.00 0.00 C +HETATM 5 N2 UNL 1 -4.040 -3.734 -0.334 1.00 0.00 N +HETATM 6 C3 UNL 1 -3.293 -4.567 0.555 1.00 0.00 C +HETATM 7 O2 UNL 1 -3.389 -4.581 1.772 1.00 0.00 O +HETATM 8 N3 UNL 1 -2.332 -5.269 -0.166 1.00 0.00 N +HETATM 9 C4 UNL 1 -2.355 -4.869 -1.537 1.00 0.00 C +HETATM 10 C5 UNL 1 -3.741 -4.197 -1.680 1.00 0.00 C +HETATM 11 N4 UNL 1 -3.539 -3.227 -2.709 1.00 0.00 N +HETATM 12 C6 UNL 1 -4.575 -2.443 -3.309 1.00 0.00 C +HETATM 13 N5 UNL 1 -4.839 -1.218 -2.610 1.00 0.00 N +HETATM 14 C7 UNL 1 -5.650 -1.125 -1.431 1.00 0.00 C +HETATM 15 C8 UNL 1 -5.959 0.404 -1.315 1.00 0.00 C +HETATM 16 N6 UNL 1 -5.709 0.696 0.067 1.00 0.00 N +HETATM 17 C9 UNL 1 -5.660 2.021 0.630 1.00 0.00 C +HETATM 18 N7 UNL 1 -4.358 2.633 0.563 1.00 0.00 N +HETATM 19 C10 UNL 1 -3.729 3.219 1.655 1.00 0.00 C +HETATM 20 O3 UNL 1 -4.226 3.429 2.749 1.00 0.00 O +HETATM 21 N8 UNL 1 -2.410 3.506 1.303 1.00 0.00 N +HETATM 22 C11 UNL 1 -2.130 3.050 -0.027 1.00 0.00 C +HETATM 23 C12 UNL 1 -3.394 2.316 -0.457 1.00 0.00 C +HETATM 24 N9 UNL 1 -3.711 2.871 -1.729 1.00 0.00 N +HETATM 25 C13 UNL 1 -4.846 2.415 -2.488 1.00 0.00 C +HETATM 26 N10 UNL 1 -5.084 0.999 -2.302 1.00 0.00 N +HETATM 27 C14 UNL 1 -4.559 0.033 -3.148 1.00 0.00 C +HETATM 28 O4 UNL 1 -3.987 0.256 -4.200 1.00 0.00 O +HETATM 29 C15 UNL 1 -2.990 4.046 -1.942 1.00 0.00 C +HETATM 30 O5 UNL 1 -3.214 4.867 -2.816 1.00 0.00 O +HETATM 31 N11 UNL 1 -1.989 4.130 -0.967 1.00 0.00 N +HETATM 32 C16 UNL 1 -1.140 5.284 -0.736 1.00 0.00 C +HETATM 33 N12 UNL 1 0.192 4.970 -0.250 1.00 0.00 N +HETATM 34 C17 UNL 1 0.537 4.661 1.133 1.00 0.00 C +HETATM 35 N13 UNL 1 -0.065 3.545 1.780 1.00 0.00 N +HETATM 36 C18 UNL 1 -1.397 3.543 2.312 1.00 0.00 C +HETATM 37 C19 UNL 1 0.618 2.371 1.459 1.00 0.00 C +HETATM 38 O6 UNL 1 0.180 1.254 1.677 1.00 0.00 O +HETATM 39 N14 UNL 1 1.783 2.715 0.737 1.00 0.00 N +HETATM 40 C20 UNL 1 1.969 4.140 0.950 1.00 0.00 C +HETATM 41 N15 UNL 1 2.451 4.864 -0.168 1.00 0.00 N +HETATM 42 C21 UNL 1 1.379 5.339 -0.924 1.00 0.00 C +HETATM 43 O7 UNL 1 1.469 5.934 -1.982 1.00 0.00 O +HETATM 44 C22 UNL 1 3.858 4.967 -0.426 1.00 0.00 C +HETATM 45 N16 UNL 1 4.564 3.716 -0.259 1.00 0.00 N +HETATM 46 C23 UNL 1 4.396 2.622 -1.156 1.00 0.00 C +HETATM 47 N17 UNL 1 3.265 1.748 -0.950 1.00 0.00 N +HETATM 48 C24 UNL 1 1.923 2.118 -0.592 1.00 0.00 C +HETATM 49 C25 UNL 1 3.654 0.432 -1.191 1.00 0.00 C +HETATM 50 O8 UNL 1 2.934 -0.530 -1.380 1.00 0.00 O +HETATM 51 N18 UNL 1 5.042 0.387 -1.119 1.00 0.00 N +HETATM 52 C26 UNL 1 5.554 1.671 -0.768 1.00 0.00 C +HETATM 53 N19 UNL 1 5.706 1.979 0.637 1.00 0.00 N +HETATM 54 C27 UNL 1 5.223 3.274 0.890 1.00 0.00 C +HETATM 55 O9 UNL 1 5.354 3.913 1.921 1.00 0.00 O +HETATM 56 C28 UNL 1 6.164 1.068 1.657 1.00 0.00 C +HETATM 57 N20 UNL 1 5.285 -0.059 1.888 1.00 0.00 N +HETATM 58 C29 UNL 1 5.522 -1.383 1.409 1.00 0.00 C +HETATM 59 C30 UNL 1 4.378 -2.212 2.033 1.00 0.00 C +HETATM 60 N21 UNL 1 4.098 -3.215 1.054 1.00 0.00 N +HETATM 61 C31 UNL 1 3.436 -4.464 1.336 1.00 0.00 C +HETATM 62 N22 UNL 1 2.018 -4.438 1.136 1.00 0.00 N +HETATM 63 C32 UNL 1 1.250 -5.570 0.825 1.00 0.00 C +HETATM 64 O10 UNL 1 1.666 -6.699 0.633 1.00 0.00 O +HETATM 65 N23 UNL 1 -0.083 -5.174 0.759 1.00 0.00 N +HETATM 66 C33 UNL 1 -1.231 -5.990 0.449 1.00 0.00 C +HETATM 67 C34 UNL 1 -0.185 -3.786 1.044 1.00 0.00 C +HETATM 68 N24 UNL 1 -0.316 -2.941 -0.116 1.00 0.00 N +HETATM 69 C35 UNL 1 -0.208 -3.457 -1.468 1.00 0.00 C +HETATM 70 N25 UNL 1 -1.490 -3.812 -2.001 1.00 0.00 N +HETATM 71 C36 UNL 1 -2.186 -2.930 -2.828 1.00 0.00 C +HETATM 72 O11 UNL 1 -1.707 -2.035 -3.497 1.00 0.00 O +HETATM 73 C37 UNL 1 0.459 -1.803 0.125 1.00 0.00 C +HETATM 74 O12 UNL 1 0.259 -0.748 -0.451 1.00 0.00 O +HETATM 75 N26 UNL 1 1.410 -2.099 1.111 1.00 0.00 N +HETATM 76 C38 UNL 1 1.170 -3.394 1.649 1.00 0.00 C +HETATM 77 C39 UNL 1 2.064 -1.040 1.815 1.00 0.00 C +HETATM 78 N27 UNL 1 3.379 -1.227 2.401 1.00 0.00 N +HETATM 79 C40 UNL 1 4.042 0.034 2.498 1.00 0.00 C +HETATM 80 O13 UNL 1 3.555 1.051 2.967 1.00 0.00 O +HETATM 81 C41 UNL 1 4.647 -2.859 -0.173 1.00 0.00 C +HETATM 82 O14 UNL 1 4.556 -3.492 -1.211 1.00 0.00 O +HETATM 83 N28 UNL 1 5.372 -1.676 0.011 1.00 0.00 N +HETATM 84 C42 UNL 1 5.790 -0.836 -1.070 1.00 0.00 C +HETATM 85 H1 UNL 1 -3.652 -2.297 1.096 1.00 0.00 H +HETATM 86 H2 UNL 1 -3.043 -1.884 -0.463 1.00 0.00 H +HETATM 87 H3 UNL 1 -2.238 -5.734 -2.199 1.00 0.00 H +HETATM 88 H4 UNL 1 -4.507 -4.926 -1.969 1.00 0.00 H +HETATM 89 H5 UNL 1 -5.495 -3.034 -3.368 1.00 0.00 H +HETATM 90 H6 UNL 1 -4.262 -2.211 -4.333 1.00 0.00 H +HETATM 91 H7 UNL 1 -6.569 -1.708 -1.555 1.00 0.00 H +HETATM 92 H8 UNL 1 -6.997 0.638 -1.571 1.00 0.00 H +HETATM 93 H9 UNL 1 -5.980 1.966 1.676 1.00 0.00 H +HETATM 94 H10 UNL 1 -6.373 2.658 0.098 1.00 0.00 H +HETATM 95 H11 UNL 1 -1.275 2.380 -0.117 1.00 0.00 H +HETATM 96 H12 UNL 1 -3.199 1.240 -0.506 1.00 0.00 H +HETATM 97 H13 UNL 1 -5.735 2.978 -2.184 1.00 0.00 H +HETATM 98 H14 UNL 1 -4.658 2.633 -3.545 1.00 0.00 H +HETATM 99 H15 UNL 1 -1.631 5.938 -0.006 1.00 0.00 H +HETATM 100 H16 UNL 1 -1.063 5.842 -1.675 1.00 0.00 H +HETATM 101 H17 UNL 1 0.485 5.572 1.740 1.00 0.00 H +HETATM 102 H18 UNL 1 -1.544 4.433 2.932 1.00 0.00 H +HETATM 103 H19 UNL 1 -1.523 2.664 2.956 1.00 0.00 H +HETATM 104 H20 UNL 1 2.569 4.301 1.854 1.00 0.00 H +HETATM 105 H21 UNL 1 4.265 5.697 0.282 1.00 0.00 H +HETATM 106 H22 UNL 1 4.027 5.340 -1.441 1.00 0.00 H +HETATM 107 H23 UNL 1 4.436 2.935 -2.205 1.00 0.00 H +HETATM 108 H24 UNL 1 1.300 1.230 -0.633 1.00 0.00 H +HETATM 109 H25 UNL 1 1.521 2.776 -1.368 1.00 0.00 H +HETATM 110 H26 UNL 1 6.488 1.896 -1.294 1.00 0.00 H +HETATM 111 H27 UNL 1 6.249 1.615 2.602 1.00 0.00 H +HETATM 112 H28 UNL 1 7.158 0.703 1.380 1.00 0.00 H +HETATM 113 H29 UNL 1 6.508 -1.736 1.733 1.00 0.00 H +HETATM 114 H30 UNL 1 4.726 -2.681 2.962 1.00 0.00 H +HETATM 115 H31 UNL 1 3.860 -5.240 0.688 1.00 0.00 H +HETATM 116 H32 UNL 1 3.637 -4.753 2.373 1.00 0.00 H +HETATM 117 H33 UNL 1 -1.579 -6.412 1.398 1.00 0.00 H +HETATM 118 H34 UNL 1 -0.933 -6.819 -0.201 1.00 0.00 H +HETATM 119 H35 UNL 1 -0.991 -3.558 1.749 1.00 0.00 H +HETATM 120 H36 UNL 1 0.241 -2.693 -2.113 1.00 0.00 H +HETATM 121 H37 UNL 1 0.461 -4.321 -1.521 1.00 0.00 H +HETATM 122 H38 UNL 1 1.166 -3.410 2.745 1.00 0.00 H +HETATM 123 H39 UNL 1 1.402 -0.737 2.636 1.00 0.00 H +HETATM 124 H40 UNL 1 2.126 -0.193 1.130 1.00 0.00 H +HETATM 125 H41 UNL 1 5.631 -1.356 -2.020 1.00 0.00 H +HETATM 126 H42 UNL 1 6.857 -0.619 -0.965 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 16 +CONECT 3 4 14 +CONECT 4 5 85 86 +CONECT 5 6 10 +CONECT 6 7 7 8 +CONECT 8 9 66 +CONECT 9 10 70 87 +CONECT 10 11 88 +CONECT 11 12 71 +CONECT 12 13 89 90 +CONECT 13 14 27 +CONECT 14 15 91 +CONECT 15 16 26 92 +CONECT 16 17 +CONECT 17 18 93 94 +CONECT 18 19 23 +CONECT 19 20 20 21 +CONECT 21 22 36 +CONECT 22 23 31 95 +CONECT 23 24 96 +CONECT 24 25 29 +CONECT 25 26 97 98 +CONECT 26 27 +CONECT 27 28 28 +CONECT 29 30 30 31 +CONECT 31 32 +CONECT 32 33 99 100 +CONECT 33 34 42 +CONECT 34 35 40 101 +CONECT 35 36 37 +CONECT 36 102 103 +CONECT 37 38 38 39 +CONECT 39 40 48 +CONECT 40 41 104 +CONECT 41 42 44 +CONECT 42 43 43 +CONECT 44 45 105 106 +CONECT 45 46 54 +CONECT 46 47 52 107 +CONECT 47 48 49 +CONECT 48 108 109 +CONECT 49 50 50 51 +CONECT 51 52 84 +CONECT 52 53 110 +CONECT 53 54 56 +CONECT 54 55 55 +CONECT 56 57 111 112 +CONECT 57 58 79 +CONECT 58 59 83 113 +CONECT 59 60 78 114 +CONECT 60 61 81 +CONECT 61 62 115 116 +CONECT 62 63 76 +CONECT 63 64 64 65 +CONECT 65 66 67 +CONECT 66 117 118 +CONECT 67 68 76 119 +CONECT 68 69 73 +CONECT 69 70 120 121 +CONECT 70 71 +CONECT 71 72 72 +CONECT 73 74 74 75 +CONECT 75 76 77 +CONECT 76 122 +CONECT 77 78 123 124 +CONECT 78 79 +CONECT 79 80 80 +CONECT 81 82 82 83 +CONECT 83 84 +CONECT 84 125 126 +END diff --git a/structures_3d/ZDOBFUIMGBWEAB-UHFFFAOYSA-N.sdf b/structures_3d/ZDOBFUIMGBWEAB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7dd6f5d85ec3471e6aa94f47d1001eeea72a3cb7 --- /dev/null +++ b/structures_3d/ZDOBFUIMGBWEAB-UHFFFAOYSA-N.sdf @@ -0,0 +1,278 @@ + + RDKit 3D + +126147 0 0 0 0 0 0 0 0999 V2000 + -4.6465 -0.3263 1.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1160 -0.3737 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0503 -1.4709 -0.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9108 -2.3356 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0399 -3.7338 -0.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2925 -4.5668 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3892 -4.5810 1.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3319 -5.2686 -0.1661 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3550 -4.8688 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7411 -4.1968 -1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5391 -3.2271 -2.7087 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5751 -2.4428 -3.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8391 -1.2176 -2.6102 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6498 -1.1251 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9586 0.4040 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7092 0.6958 0.0667 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6602 2.0207 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3577 2.6326 0.5628 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7293 3.2187 1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2262 3.4288 2.7487 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4102 3.5061 1.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1299 3.0504 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3937 2.3160 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7110 2.8708 -1.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8461 2.4155 -2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0837 0.9987 -2.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5586 0.0329 -3.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9868 0.2556 -4.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9905 4.0459 -1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2136 4.8666 -2.8163 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9894 4.1298 -0.9666 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1401 5.2838 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1923 4.9699 -0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5371 4.6615 1.1327 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0654 3.5453 1.7805 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3966 3.5428 2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6183 2.3712 1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1804 1.2544 1.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7831 2.7150 0.7371 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9694 4.1403 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4508 4.8642 -0.1676 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3793 5.3390 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4693 5.9344 -1.9825 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8585 4.9671 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5639 3.7164 -0.2595 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3959 2.6221 -1.1556 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2653 1.7478 -0.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9230 2.1182 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6536 0.4317 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9342 -0.5302 -1.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0422 0.3869 -1.1188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5536 1.6710 -0.7679 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.7055 1.9792 0.6369 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2228 3.2740 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3537 3.9126 1.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1641 1.0678 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2853 -0.0585 1.8878 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5223 -1.3834 1.4089 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3778 -2.2123 2.0326 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0982 -3.2149 1.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4363 -4.4642 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0178 -4.4376 1.1362 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2498 -5.5703 0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6657 -6.6990 0.6326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0829 -5.1743 0.7595 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2311 -5.9897 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1846 -3.7855 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3161 -2.9407 -0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2080 -3.4575 -1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4898 -3.8124 -2.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1862 -2.9300 -2.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7066 -2.0347 -3.4972 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4592 -1.8027 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2590 -0.7476 -0.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4096 -2.0989 1.1105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1701 -3.3937 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0640 -1.0398 1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3788 -1.2267 2.4009 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0419 0.0343 2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5547 1.0505 2.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6469 -2.8595 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5564 -3.4916 -1.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3717 -1.6765 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7900 -0.8361 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6517 -2.2967 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0431 -1.8843 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2384 -5.7340 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5066 -4.9261 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4951 -3.0340 -3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2616 -2.2108 -4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5688 -1.7081 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9971 0.6383 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9805 1.9662 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3727 2.6582 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2749 2.3804 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1995 1.2396 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7346 2.9779 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6582 2.6329 -3.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6309 5.9379 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0632 5.8419 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4851 5.5719 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5439 4.4334 2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5225 2.6643 2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5694 4.3007 1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2651 5.6967 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0267 5.3400 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4361 2.9354 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 1.2303 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5208 2.7757 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4876 1.8960 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2494 1.6147 2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1581 0.7026 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5082 -1.7355 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7256 -2.6808 2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8603 -5.2404 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6368 -4.7535 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5794 -6.4115 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9330 -6.8191 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9906 -3.5584 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2410 -2.6927 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4614 -4.3207 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1661 -3.4104 2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4022 -0.7374 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1260 -0.1930 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6306 -1.3560 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8574 -0.6186 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 24 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 1 0 + 35 37 1 0 + 37 38 2 0 + 37 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 2 0 + 41 44 1 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 47 49 1 0 + 49 50 2 0 + 49 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 2 0 + 53 56 1 0 + 56 57 1 0 + 57 58 1 0 + 58 59 1 0 + 59 60 1 0 + 60 61 1 0 + 61 62 1 0 + 62 63 1 0 + 63 64 2 0 + 63 65 1 0 + 65 66 1 0 + 65 67 1 0 + 67 68 1 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 2 0 + 68 73 1 0 + 73 74 2 0 + 73 75 1 0 + 75 76 1 0 + 75 77 1 0 + 77 78 1 0 + 78 79 1 0 + 79 80 2 0 + 60 81 1 0 + 81 82 2 0 + 81 83 1 0 + 83 84 1 0 + 16 2 1 0 + 23 18 1 0 + 42 33 1 0 + 54 45 1 0 + 79 57 1 0 + 14 3 1 0 + 26 15 1 0 + 40 34 1 0 + 52 46 1 0 + 83 58 1 0 + 10 5 1 0 + 71 11 1 0 + 66 8 1 0 + 76 67 1 0 + 70 9 1 0 + 27 13 1 0 + 48 39 1 0 + 84 51 1 0 + 36 21 1 0 + 78 59 1 0 + 31 22 1 0 + 76 62 1 0 + 4 85 1 0 + 4 86 1 0 + 9 87 1 0 + 10 88 1 0 + 12 89 1 0 + 12 90 1 0 + 14 91 1 0 + 15 92 1 0 + 17 93 1 0 + 17 94 1 0 + 22 95 1 0 + 23 96 1 0 + 25 97 1 0 + 25 98 1 0 + 32 99 1 0 + 32100 1 0 + 34101 1 1 + 36102 1 0 + 36103 1 0 + 40104 1 0 + 44105 1 0 + 44106 1 0 + 46107 1 6 + 48108 1 0 + 48109 1 0 + 52110 1 6 + 56111 1 0 + 56112 1 0 + 58113 1 1 + 59114 1 1 + 61115 1 0 + 61116 1 0 + 66117 1 0 + 66118 1 0 + 67119 1 0 + 69120 1 0 + 69121 1 0 + 76122 1 0 + 77123 1 0 + 77124 1 0 + 84125 1 0 + 84126 1 0 +M END diff --git a/structures_3d/ZDOBFUIMGBWEAB-UHFFFAOYSA-N.xyz b/structures_3d/ZDOBFUIMGBWEAB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..625f636ac2db7fcfb017715a7b3dd38dfe76576c --- /dev/null +++ b/structures_3d/ZDOBFUIMGBWEAB-UHFFFAOYSA-N.xyz @@ -0,0 +1,128 @@ +126 + +O -4.646527 -0.326311 1.838590 +C -5.115980 -0.373748 0.712437 +N -5.050298 -1.470856 -0.158968 +C -3.910827 -2.335589 0.031423 +N -4.039906 -3.733840 -0.333779 +C -3.292511 -4.566760 0.555345 +O -3.389183 -4.581049 1.772469 +N -2.331905 -5.268604 -0.166061 +C -2.354957 -4.868794 -1.536948 +C -3.741122 -4.196756 -1.679512 +N -3.539117 -3.227076 -2.708715 +C -4.575082 -2.442775 -3.308819 +N -4.839057 -1.217629 -2.610150 +C -5.649822 -1.125115 -1.431126 +C -5.958613 0.403988 -1.315366 +N -5.709189 0.695831 0.066666 +C -5.660203 2.020677 0.630261 +N -4.357658 2.632590 0.562793 +C -3.729307 3.218655 1.654549 +O -4.226212 3.428816 2.748739 +N -2.410239 3.506070 1.303182 +C -2.129912 3.050431 -0.027466 +C -3.393717 2.316028 -0.457302 +N -3.710989 2.870795 -1.729009 +C -4.846082 2.415495 -2.488016 +N -5.083686 0.998678 -2.301986 +C -4.558610 0.032920 -3.148315 +O -3.986802 0.255621 -4.200419 +C -2.990473 4.045931 -1.942266 +O -3.213615 4.866615 -2.816256 +N -1.989356 4.129759 -0.966583 +C -1.140147 5.283775 -0.735561 +N 0.192275 4.969889 -0.249546 +C 0.537092 4.661455 1.132661 +N -0.065371 3.545329 1.780474 +C -1.396626 3.542835 2.312472 +C 0.618297 2.371207 1.458977 +O 0.180382 1.254446 1.677227 +N 1.783115 2.715028 0.737122 +C 1.969363 4.140298 0.950362 +N 2.450839 4.864160 -0.167588 +C 1.379315 5.339048 -0.924377 +O 1.469332 5.934361 -1.982454 +C 3.858500 4.967100 -0.426251 +N 4.563857 3.716428 -0.259498 +C 4.395892 2.622054 -1.155591 +N 3.265266 1.747801 -0.949976 +C 1.922962 2.118239 -0.592424 +C 3.653558 0.431667 -1.191389 +O 2.934211 -0.530204 -1.380358 +N 5.042203 0.386908 -1.118801 +C 5.553612 1.671023 -0.767922 +N 5.705503 1.979179 0.636869 +C 5.222794 3.274019 0.890343 +O 5.353712 3.912594 1.920510 +C 6.164070 1.067819 1.657359 +N 5.285274 -0.058512 1.887800 +C 5.522260 -1.383424 1.408941 +C 4.377849 -2.212299 2.032624 +N 4.098223 -3.214914 1.054386 +C 3.436255 -4.464223 1.335631 +N 2.017770 -4.437643 1.136232 +C 1.249828 -5.570334 0.825115 +O 1.665725 -6.699046 0.632613 +N -0.082923 -5.174297 0.759460 +C -1.231148 -5.989703 0.448607 +C -0.184629 -3.785531 1.044150 +N -0.316061 -2.940700 -0.116320 +C -0.207952 -3.457454 -1.467869 +N -1.489839 -3.812353 -2.000960 +C -2.186202 -2.930026 -2.827679 +O -1.706647 -2.034738 -3.497224 +C 0.459237 -1.802714 0.124846 +O 0.259027 -0.747607 -0.450849 +N 1.409611 -2.098950 1.110542 +C 1.170094 -3.393686 1.648961 +C 2.063959 -1.039755 1.815248 +N 3.378786 -1.226713 2.400914 +C 4.041863 0.034316 2.498433 +O 3.554669 1.050537 2.967400 +C 4.646904 -2.859489 -0.172688 +O 4.556386 -3.491633 -1.211020 +N 5.371691 -1.676463 0.011209 +C 5.790047 -0.836131 -1.070317 +H -3.651655 -2.296734 1.096311 +H -3.043084 -1.884289 -0.463454 +H -2.238389 -5.733995 -2.198944 +H -4.506604 -4.926144 -1.968551 +H -5.495066 -3.034034 -3.368369 +H -4.261640 -2.210770 -4.332641 +H -6.568804 -1.708148 -1.555267 +H -6.997136 0.638337 -1.571463 +H -5.980464 1.966250 1.676483 +H -6.372741 2.658196 0.097726 +H -1.274906 2.380450 -0.116972 +H -3.199476 1.239607 -0.506446 +H -5.734561 2.977857 -2.183995 +H -4.658232 2.632894 -3.545027 +H -1.630867 5.937854 -0.006235 +H -1.063218 5.841891 -1.674835 +H 0.485117 5.571925 1.739716 +H -1.543924 4.433449 2.932421 +H -1.522546 2.664270 2.956340 +H 2.569377 4.300668 1.854098 +H 4.265127 5.696746 0.282196 +H 4.026701 5.340017 -1.441418 +H 4.436069 2.935359 -2.204745 +H 1.299509 1.230339 -0.633420 +H 1.520759 2.775675 -1.367717 +H 6.487586 1.896046 -1.293769 +H 6.249442 1.614669 2.602204 +H 7.158063 0.702590 1.379780 +H 6.508207 -1.735542 1.733326 +H 4.725560 -2.680821 2.961673 +H 3.860268 -5.240398 0.688414 +H 3.636752 -4.753456 2.372966 +H -1.579377 -6.411538 1.397675 +H -0.933045 -6.819104 -0.200812 +H -0.990624 -3.558430 1.749352 +H 0.241047 -2.692683 -2.113053 +H 0.461407 -4.320713 -1.520617 +H 1.166070 -3.410377 2.744536 +H 1.402173 -0.737380 2.635602 +H 2.125981 -0.192969 1.130399 +H 5.630595 -1.355971 -2.020301 +H 6.857444 -0.618561 -0.965499 diff --git a/structures_3d/ZDZOTLJHXYCWBA-VCVYQWHSSA-N.pdb b/structures_3d/ZDZOTLJHXYCWBA-VCVYQWHSSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..59ec26f4426625b9fc84a4ae055d22eccb1beb53 --- /dev/null +++ b/structures_3d/ZDZOTLJHXYCWBA-VCVYQWHSSA-N.pdb @@ -0,0 +1,165 @@ +HETATM 1 C1 UNL 1 -2.109 -1.960 0.523 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.540 -2.157 1.879 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.275 -1.092 2.743 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.759 -1.331 4.019 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.504 -2.638 4.434 1.00 0.00 C +HETATM 6 C6 UNL 1 -0.770 -3.708 3.581 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.290 -3.470 2.308 1.00 0.00 C +HETATM 8 O1 UNL 1 -2.661 -2.867 -0.080 1.00 0.00 O +HETATM 9 O2 UNL 1 -1.910 -0.691 0.068 1.00 0.00 O +HETATM 10 C8 UNL 1 -2.530 -0.339 -1.219 1.00 0.00 C +HETATM 11 C9 UNL 1 -1.409 0.018 -2.309 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.102 -0.776 -1.999 1.00 0.00 C +HETATM 13 C11 UNL 1 0.862 -0.071 -1.008 1.00 0.00 C +HETATM 14 C12 UNL 1 0.338 1.252 -0.425 1.00 0.00 C +HETATM 15 C13 UNL 1 -0.645 1.965 -1.056 1.00 0.00 C +HETATM 16 C14 UNL 1 -1.455 3.021 -0.327 1.00 0.00 C +HETATM 17 C15 UNL 1 -2.616 2.311 0.447 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.948 1.949 -0.261 1.00 0.00 C +HETATM 19 C17 UNL 1 -5.057 1.861 0.865 1.00 0.00 C +HETATM 20 C18 UNL 1 -6.440 1.398 0.369 1.00 0.00 C +HETATM 21 C19 UNL 1 -6.447 0.531 -0.892 1.00 0.00 C +HETATM 22 O3 UNL 1 -6.711 1.334 -2.075 1.00 0.00 O +HETATM 23 C20 UNL 1 -5.673 0.658 -2.821 1.00 0.00 C +HETATM 24 C21 UNL 1 -5.158 -0.056 -1.552 1.00 0.00 C +HETATM 25 C22 UNL 1 -3.865 0.459 -0.834 1.00 0.00 C +HETATM 26 O4 UNL 1 -5.078 -1.512 -1.574 1.00 0.00 O +HETATM 27 C23 UNL 1 -6.077 -2.273 -2.095 1.00 0.00 C +HETATM 28 C24 UNL 1 -5.686 -3.719 -2.030 1.00 0.00 C +HETATM 29 O5 UNL 1 -7.140 -1.872 -2.542 1.00 0.00 O +HETATM 30 O6 UNL 1 -5.227 3.136 1.502 1.00 0.00 O +HETATM 31 C25 UNL 1 -4.405 3.154 -1.115 1.00 0.00 C +HETATM 32 O7 UNL 1 -2.413 1.953 1.617 1.00 0.00 O +HETATM 33 O8 UNL 1 -1.711 4.117 -1.163 1.00 0.00 O +HETATM 34 C26 UNL 1 -1.028 1.519 -2.479 1.00 0.00 C +HETATM 35 C27 UNL 1 -2.133 2.207 -3.294 1.00 0.00 C +HETATM 36 C28 UNL 1 0.204 1.774 -3.418 1.00 0.00 C +HETATM 37 C29 UNL 1 0.976 1.645 0.887 1.00 0.00 C +HETATM 38 O9 UNL 1 1.200 -0.962 0.078 1.00 0.00 O +HETATM 39 C30 UNL 1 2.151 -1.890 -0.230 1.00 0.00 C +HETATM 40 C31 UNL 1 2.814 -2.452 1.032 1.00 0.00 C +HETATM 41 C32 UNL 1 4.312 -2.046 0.974 1.00 0.00 C +HETATM 42 C33 UNL 1 5.224 -2.977 1.762 1.00 0.00 C +HETATM 43 C34 UNL 1 4.985 -3.297 3.108 1.00 0.00 C +HETATM 44 C35 UNL 1 5.851 -4.145 3.802 1.00 0.00 C +HETATM 45 C36 UNL 1 6.972 -4.673 3.168 1.00 0.00 C +HETATM 46 C37 UNL 1 7.234 -4.351 1.839 1.00 0.00 C +HETATM 47 C38 UNL 1 6.369 -3.507 1.141 1.00 0.00 C +HETATM 48 N1 UNL 1 4.483 -0.683 1.453 1.00 0.00 N +HETATM 49 C39 UNL 1 5.169 0.282 0.796 1.00 0.00 C +HETATM 50 O10 UNL 1 5.731 0.135 -0.276 1.00 0.00 O +HETATM 51 O11 UNL 1 5.093 1.426 1.513 1.00 0.00 O +HETATM 52 C40 UNL 1 5.716 2.641 1.028 1.00 0.00 C +HETATM 53 C41 UNL 1 5.126 3.079 -0.318 1.00 0.00 C +HETATM 54 C42 UNL 1 7.239 2.492 0.964 1.00 0.00 C +HETATM 55 C43 UNL 1 5.364 3.703 2.080 1.00 0.00 C +HETATM 56 O12 UNL 1 2.235 -1.992 2.261 1.00 0.00 O +HETATM 57 O13 UNL 1 2.456 -2.216 -1.369 1.00 0.00 O +HETATM 58 O14 UNL 1 -1.936 -0.484 -3.561 1.00 0.00 O +HETATM 59 H1 UNL 1 -1.483 -0.069 2.444 1.00 0.00 H +HETATM 60 H2 UNL 1 -0.556 -0.497 4.687 1.00 0.00 H +HETATM 61 H3 UNL 1 -0.100 -2.821 5.428 1.00 0.00 H +HETATM 62 H4 UNL 1 -0.580 -4.726 3.911 1.00 0.00 H +HETATM 63 H5 UNL 1 -1.507 -4.312 1.652 1.00 0.00 H +HETATM 64 H6 UNL 1 -2.891 -1.283 -1.637 1.00 0.00 H +HETATM 65 H7 UNL 1 0.450 -0.934 -2.936 1.00 0.00 H +HETATM 66 H8 UNL 1 -0.345 -1.797 -1.677 1.00 0.00 H +HETATM 67 H9 UNL 1 1.803 0.172 -1.519 1.00 0.00 H +HETATM 68 H10 UNL 1 -0.847 3.458 0.471 1.00 0.00 H +HETATM 69 H11 UNL 1 -4.730 1.175 1.658 1.00 0.00 H +HETATM 70 H12 UNL 1 -6.903 0.830 1.189 1.00 0.00 H +HETATM 71 H13 UNL 1 -7.109 2.257 0.228 1.00 0.00 H +HETATM 72 H14 UNL 1 -7.262 -0.193 -0.775 1.00 0.00 H +HETATM 73 H15 UNL 1 -6.097 0.035 -3.612 1.00 0.00 H +HETATM 74 H16 UNL 1 -5.008 1.373 -3.301 1.00 0.00 H +HETATM 75 H17 UNL 1 -4.017 -0.073 0.124 1.00 0.00 H +HETATM 76 H18 UNL 1 -4.742 -3.871 -2.558 1.00 0.00 H +HETATM 77 H19 UNL 1 -6.453 -4.327 -2.519 1.00 0.00 H +HETATM 78 H20 UNL 1 -5.599 -4.034 -0.989 1.00 0.00 H +HETATM 79 H21 UNL 1 -5.805 3.002 2.272 1.00 0.00 H +HETATM 80 H22 UNL 1 -5.469 3.151 -1.348 1.00 0.00 H +HETATM 81 H23 UNL 1 -3.902 3.294 -2.057 1.00 0.00 H +HETATM 82 H24 UNL 1 -4.243 4.093 -0.570 1.00 0.00 H +HETATM 83 H25 UNL 1 -2.007 4.851 -0.595 1.00 0.00 H +HETATM 84 H26 UNL 1 -2.087 1.928 -4.356 1.00 0.00 H +HETATM 85 H27 UNL 1 -2.071 3.297 -3.287 1.00 0.00 H +HETATM 86 H28 UNL 1 -3.103 1.867 -2.974 1.00 0.00 H +HETATM 87 H29 UNL 1 0.308 2.849 -3.616 1.00 0.00 H +HETATM 88 H30 UNL 1 1.168 1.458 -3.023 1.00 0.00 H +HETATM 89 H31 UNL 1 0.084 1.273 -4.385 1.00 0.00 H +HETATM 90 H32 UNL 1 2.040 1.391 0.878 1.00 0.00 H +HETATM 91 H33 UNL 1 0.936 2.718 1.077 1.00 0.00 H +HETATM 92 H34 UNL 1 0.504 1.121 1.720 1.00 0.00 H +HETATM 93 H35 UNL 1 2.687 -3.540 0.996 1.00 0.00 H +HETATM 94 H36 UNL 1 4.644 -2.081 -0.070 1.00 0.00 H +HETATM 95 H37 UNL 1 4.126 -2.887 3.635 1.00 0.00 H +HETATM 96 H38 UNL 1 5.655 -4.386 4.843 1.00 0.00 H +HETATM 97 H39 UNL 1 7.648 -5.325 3.713 1.00 0.00 H +HETATM 98 H40 UNL 1 8.115 -4.752 1.344 1.00 0.00 H +HETATM 99 H41 UNL 1 6.599 -3.255 0.106 1.00 0.00 H +HETATM 100 H42 UNL 1 4.082 -0.442 2.348 1.00 0.00 H +HETATM 101 H43 UNL 1 4.031 3.076 -0.286 1.00 0.00 H +HETATM 102 H44 UNL 1 5.464 4.086 -0.590 1.00 0.00 H +HETATM 103 H45 UNL 1 5.418 2.410 -1.133 1.00 0.00 H +HETATM 104 H46 UNL 1 7.726 3.449 0.747 1.00 0.00 H +HETATM 105 H47 UNL 1 7.545 1.783 0.189 1.00 0.00 H +HETATM 106 H48 UNL 1 7.631 2.108 1.911 1.00 0.00 H +HETATM 107 H49 UNL 1 5.731 3.407 3.069 1.00 0.00 H +HETATM 108 H50 UNL 1 5.789 4.681 1.830 1.00 0.00 H +HETATM 109 H51 UNL 1 4.277 3.810 2.172 1.00 0.00 H +HETATM 110 H52 UNL 1 1.270 -2.082 2.166 1.00 0.00 H +HETATM 111 H53 UNL 1 -1.213 -0.527 -4.210 1.00 0.00 H +CONECT 1 2 8 8 9 +CONECT 2 3 3 7 +CONECT 3 4 59 +CONECT 4 5 5 60 +CONECT 5 6 61 +CONECT 6 7 7 62 +CONECT 7 63 +CONECT 9 10 +CONECT 10 11 25 64 +CONECT 11 12 34 58 +CONECT 12 13 65 66 +CONECT 13 14 38 67 +CONECT 14 15 15 37 +CONECT 15 16 34 +CONECT 16 17 33 68 +CONECT 17 18 32 32 +CONECT 18 19 25 31 +CONECT 19 20 30 69 +CONECT 20 21 70 71 +CONECT 21 22 24 72 +CONECT 22 23 +CONECT 23 24 73 74 +CONECT 24 25 26 +CONECT 25 75 +CONECT 26 27 +CONECT 27 28 29 29 +CONECT 28 76 77 78 +CONECT 30 79 +CONECT 31 80 81 82 +CONECT 33 83 +CONECT 34 35 36 +CONECT 35 84 85 86 +CONECT 36 87 88 89 +CONECT 37 90 91 92 +CONECT 38 39 +CONECT 39 40 57 57 +CONECT 40 41 56 93 +CONECT 41 42 48 94 +CONECT 42 43 43 47 +CONECT 43 44 95 +CONECT 44 45 45 96 +CONECT 45 46 97 +CONECT 46 47 47 98 +CONECT 47 99 +CONECT 48 49 100 +CONECT 49 50 50 51 +CONECT 51 52 +CONECT 52 53 54 55 +CONECT 53 101 102 103 +CONECT 54 104 105 106 +CONECT 55 107 108 109 +CONECT 56 110 +CONECT 58 111 +END diff --git a/structures_3d/ZDZOTLJHXYCWBA-VCVYQWHSSA-N.sdf b/structures_3d/ZDZOTLJHXYCWBA-VCVYQWHSSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..03cb56b1233c1a9fe11bec2480483526455d2803 --- /dev/null +++ b/structures_3d/ZDZOTLJHXYCWBA-VCVYQWHSSA-N.sdf @@ -0,0 +1,232 @@ + + RDKit 3D + +111116 0 0 0 0 0 0 0 0999 V2000 + -2.1090 -1.9600 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5397 -2.1569 1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2748 -1.0916 2.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7588 -1.3309 4.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5039 -2.6376 4.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7696 -3.7076 3.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2900 -3.4695 2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6608 -2.8667 -0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9103 -0.6912 0.0679 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5298 -0.3389 -1.2194 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4090 0.0184 -2.3089 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1025 -0.7763 -1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8622 -0.0712 -1.0075 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3383 1.2515 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6445 1.9645 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4551 3.0215 -0.3267 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6164 2.3108 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9478 1.9487 -0.2606 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.0570 1.8607 0.8649 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.4396 1.3975 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4465 0.5313 -0.8923 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.7108 1.3343 -2.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6729 0.6579 -2.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1578 -0.0563 -1.5520 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.8650 0.4593 -0.8337 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.0783 -1.5125 -1.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0767 -2.2729 -2.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6859 -3.7187 -2.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1397 -1.8716 -2.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2272 3.1359 1.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4052 3.1536 -1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4130 1.9527 1.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7109 4.1170 -1.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0278 1.5192 -2.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1325 2.2074 -3.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2040 1.7739 -3.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9762 1.6448 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1995 -0.9622 0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1505 -1.8904 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8145 -2.4522 1.0320 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3116 -2.0461 0.9744 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.2244 -2.9770 1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9851 -3.2975 3.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8509 -4.1447 3.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9720 -4.6730 3.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2342 -4.3514 1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3686 -3.5074 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4827 -0.6825 1.4535 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1686 0.2819 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7311 0.1350 -0.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0930 1.4256 1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7156 2.6406 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1262 3.0793 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2392 2.4917 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3639 3.7027 2.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2350 -1.9922 2.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4563 -2.2160 -1.3694 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9361 -0.4837 -3.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4828 -0.0689 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5557 -0.4971 4.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1002 -2.8212 5.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5799 -4.7258 3.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5071 -4.3119 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8908 -1.2829 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4496 -0.9338 -2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3452 -1.7971 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8027 0.1724 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8465 3.4581 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7300 1.1747 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9030 0.8304 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1086 2.2573 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2624 -0.1933 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0967 0.0348 -3.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0084 1.3728 -3.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -0.0728 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7424 -3.8706 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4530 -4.3272 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5990 -4.0338 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8051 3.0021 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4694 3.1511 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9015 3.2940 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2428 4.0929 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0069 4.8508 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0874 1.9281 -4.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0712 3.2966 -3.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1030 1.8666 -2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3084 2.8485 -3.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1683 1.4577 -3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0843 1.2733 -4.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0405 1.3914 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9360 2.7185 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5036 1.1211 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6869 -3.5401 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6441 -2.0814 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1261 -2.8872 3.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6549 -4.3856 4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6485 -5.3254 3.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1150 -4.7521 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5989 -3.2547 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0819 -0.4421 2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0307 3.0759 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4637 4.0857 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4178 2.4095 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7259 3.4490 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5451 1.7833 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6313 2.1083 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7308 3.4069 3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7889 4.6808 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2769 3.8098 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2702 -2.0815 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2131 -0.5268 -4.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 1 8 2 0 + 1 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 24 26 1 6 + 26 27 1 0 + 27 28 1 0 + 27 29 2 0 + 19 30 1 0 + 18 31 1 6 + 17 32 2 0 + 16 33 1 0 + 15 34 1 0 + 34 35 1 0 + 34 36 1 0 + 14 37 1 0 + 13 38 1 0 + 38 39 1 0 + 39 40 1 0 + 40 41 1 0 + 41 42 1 0 + 42 43 2 0 + 43 44 1 0 + 44 45 2 0 + 45 46 1 0 + 46 47 2 0 + 41 48 1 0 + 48 49 1 0 + 49 50 2 0 + 49 51 1 0 + 51 52 1 0 + 52 53 1 0 + 52 54 1 0 + 52 55 1 0 + 40 56 1 0 + 39 57 2 0 + 11 58 1 6 + 7 2 1 0 + 25 10 1 0 + 34 11 1 0 + 47 42 1 0 + 25 18 1 0 + 24 21 1 0 + 3 59 1 0 + 4 60 1 0 + 5 61 1 0 + 6 62 1 0 + 7 63 1 0 + 10 64 1 6 + 12 65 1 0 + 12 66 1 0 + 13 67 1 6 + 16 68 1 1 + 19 69 1 1 + 20 70 1 0 + 20 71 1 0 + 21 72 1 1 + 23 73 1 0 + 23 74 1 0 + 25 75 1 1 + 28 76 1 0 + 28 77 1 0 + 28 78 1 0 + 30 79 1 0 + 31 80 1 0 + 31 81 1 0 + 31 82 1 0 + 33 83 1 0 + 35 84 1 0 + 35 85 1 0 + 35 86 1 0 + 36 87 1 0 + 36 88 1 0 + 36 89 1 0 + 37 90 1 0 + 37 91 1 0 + 37 92 1 0 + 40 93 1 6 + 41 94 1 6 + 43 95 1 0 + 44 96 1 0 + 45 97 1 0 + 46 98 1 0 + 47 99 1 0 + 48100 1 0 + 53101 1 0 + 53102 1 0 + 53103 1 0 + 54104 1 0 + 54105 1 0 + 54106 1 0 + 55107 1 0 + 55108 1 0 + 55109 1 0 + 56110 1 0 + 58111 1 0 +M END diff --git a/structures_3d/ZDZOTLJHXYCWBA-VCVYQWHSSA-N.xyz b/structures_3d/ZDZOTLJHXYCWBA-VCVYQWHSSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..16d44aae2476c52597cdffdd647ccd62f4d2b066 --- /dev/null +++ b/structures_3d/ZDZOTLJHXYCWBA-VCVYQWHSSA-N.xyz @@ -0,0 +1,113 @@ +111 + +C -2.109005 -1.959978 0.523366 +C -1.539700 -2.156885 1.879443 +C -1.274782 -1.091607 2.743000 +C -0.758771 -1.330886 4.019103 +C -0.503942 -2.637619 4.434432 +C -0.769627 -3.707592 3.580504 +C -1.290035 -3.469503 2.307601 +O -2.660752 -2.866698 -0.079739 +O -1.910253 -0.691207 0.067903 +C -2.529824 -0.338894 -1.219428 +C -1.409014 0.018391 -2.308895 +C -0.102455 -0.776350 -1.999090 +C 0.862175 -0.071231 -1.007505 +C 0.338254 1.251518 -0.425175 +C -0.644542 1.964514 -1.055703 +C -1.455123 3.021481 -0.326666 +C -2.616422 2.310803 0.447282 +C -3.947794 1.948673 -0.260585 +C -5.057008 1.860666 0.864908 +C -6.439575 1.397548 0.368959 +C -6.446504 0.531251 -0.892293 +O -6.710773 1.334308 -2.074812 +C -5.672917 0.657928 -2.820807 +C -5.157756 -0.056274 -1.551974 +C -3.864998 0.459339 -0.833674 +O -5.078294 -1.512474 -1.573961 +C -6.076712 -2.272878 -2.095315 +C -5.685867 -3.718692 -2.030327 +O -7.139652 -1.871630 -2.541874 +O -5.227240 3.135871 1.501548 +C -4.405220 3.153646 -1.115111 +O -2.413017 1.952705 1.616962 +O -1.710931 4.117030 -1.163110 +C -1.027773 1.519154 -2.478901 +C -2.132505 2.207443 -3.294361 +C 0.203984 1.773938 -3.417798 +C 0.976188 1.644755 0.887126 +O 1.199530 -0.962216 0.077903 +C 2.150542 -1.890445 -0.230186 +C 2.814465 -2.452227 1.031982 +C 4.311568 -2.046089 0.974407 +C 5.224426 -2.976997 1.762309 +C 4.985053 -3.297468 3.107570 +C 5.850913 -4.144659 3.801968 +C 6.972034 -4.673007 3.167714 +C 7.234182 -4.351373 1.838590 +C 6.368604 -3.507351 1.141160 +N 4.482696 -0.682537 1.453497 +C 5.168580 0.281893 0.796070 +O 5.731141 0.135039 -0.275931 +O 5.093004 1.425574 1.512808 +C 5.715562 2.640604 1.027559 +C 5.126162 3.079262 -0.318147 +C 7.239182 2.491698 0.963588 +C 5.363870 3.702738 2.079642 +O 2.234993 -1.992202 2.260889 +O 2.456309 -2.216013 -1.369387 +O -1.936138 -0.483744 -3.561498 +H -1.482805 -0.068860 2.444346 +H -0.555746 -0.497067 4.687181 +H -0.100187 -2.821205 5.427598 +H -0.579862 -4.725794 3.911210 +H -1.507142 -4.311887 1.652391 +H -2.890821 -1.282910 -1.637317 +H 0.449644 -0.933763 -2.936425 +H -0.345191 -1.797115 -1.677222 +H 1.802708 0.172408 -1.519232 +H -0.846522 3.458122 0.470633 +H -4.729953 1.174713 1.657696 +H -6.902952 0.830367 1.188684 +H -7.108557 2.257252 0.228129 +H -7.262352 -0.193277 -0.775492 +H -6.096730 0.034817 -3.612369 +H -5.008414 1.372763 -3.301266 +H -4.017422 -0.072832 0.123818 +H -4.742420 -3.870627 -2.558479 +H -6.452998 -4.327178 -2.518719 +H -5.599027 -4.033846 -0.988771 +H -5.805141 3.002069 2.272295 +H -5.469392 3.151122 -1.347857 +H -3.901546 3.294023 -2.057037 +H -4.242810 4.092930 -0.570356 +H -2.006914 4.850806 -0.595382 +H -2.087439 1.928065 -4.355532 +H -2.071187 3.296590 -3.287212 +H -3.102961 1.866633 -2.974326 +H 0.308430 2.848511 -3.615661 +H 1.168337 1.457651 -3.022702 +H 0.084342 1.273292 -4.385375 +H 2.040460 1.391375 0.877756 +H 0.935972 2.718457 1.077182 +H 0.503600 1.121059 1.719696 +H 2.686923 -3.540138 0.995538 +H 4.644061 -2.081445 -0.069510 +H 4.126094 -2.887216 3.634807 +H 5.654873 -4.385635 4.842925 +H 7.648491 -5.325356 3.712550 +H 8.114998 -4.752072 1.344038 +H 6.598888 -3.254678 0.106392 +H 4.081941 -0.442073 2.348259 +H 4.030701 3.075900 -0.286231 +H 5.463700 4.085737 -0.590008 +H 5.417791 2.409532 -1.133398 +H 7.725883 3.448973 0.746596 +H 7.545095 1.783270 0.188765 +H 7.631348 2.108293 1.911278 +H 5.730777 3.406895 3.069284 +H 5.788927 4.680847 1.830209 +H 4.276859 3.809782 2.171954 +H 1.270234 -2.081511 2.166450 +H -1.213084 -0.526812 -4.210220 diff --git a/structures_3d/ZENPRSWKFVGYNN-UHFFFAOYSA-N.pdb b/structures_3d/ZENPRSWKFVGYNN-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cceabafe97f854cb7676da47469d2f85620d8202 --- /dev/null +++ b/structures_3d/ZENPRSWKFVGYNN-UHFFFAOYSA-N.pdb @@ -0,0 +1,171 @@ +HETATM 1 N1 UNL 1 -4.316 -6.185 2.096 1.00 0.00 N +HETATM 2 C1 UNL 1 -3.734 -5.322 1.076 1.00 0.00 C +HETATM 3 C2 UNL 1 -4.828 -4.432 0.479 1.00 0.00 C +HETATM 4 C3 UNL 1 -4.323 -3.687 -0.757 1.00 0.00 C +HETATM 5 C4 UNL 1 -5.373 -2.739 -1.353 1.00 0.00 C +HETATM 6 C5 UNL 1 -5.668 -1.497 -0.502 1.00 0.00 C +HETATM 7 C6 UNL 1 -4.525 -0.465 -0.640 1.00 0.00 C +HETATM 8 O1 UNL 1 -4.530 0.410 -1.506 1.00 0.00 O +HETATM 9 N2 UNL 1 -3.486 -0.632 0.237 1.00 0.00 N +HETATM 10 C7 UNL 1 -2.307 0.212 0.216 1.00 0.00 C +HETATM 11 C8 UNL 1 -1.095 -0.606 0.702 1.00 0.00 C +HETATM 12 O2 UNL 1 -1.204 -1.598 1.421 1.00 0.00 O +HETATM 13 N3 UNL 1 0.122 -0.135 0.270 1.00 0.00 N +HETATM 14 C9 UNL 1 1.397 -0.787 0.599 1.00 0.00 C +HETATM 15 C10 UNL 1 2.496 0.285 0.354 1.00 0.00 C +HETATM 16 O3 UNL 1 2.234 1.379 -0.145 1.00 0.00 O +HETATM 17 N4 UNL 1 3.771 -0.056 0.727 1.00 0.00 N +HETATM 18 C11 UNL 1 4.928 0.760 0.362 1.00 0.00 C +HETATM 19 C12 UNL 1 6.098 -0.200 0.042 1.00 0.00 C +HETATM 20 O4 UNL 1 5.986 -1.422 0.134 1.00 0.00 O +HETATM 21 N5 UNL 1 7.247 0.405 -0.400 1.00 0.00 N +HETATM 22 C13 UNL 1 8.410 -0.344 -0.898 1.00 0.00 C +HETATM 23 C14 UNL 1 9.682 0.496 -0.790 1.00 0.00 C +HETATM 24 O5 UNL 1 10.808 0.151 -1.110 1.00 0.00 O +HETATM 25 O6 UNL 1 9.469 1.743 -0.309 1.00 0.00 O +HETATM 26 C15 UNL 1 8.209 -0.837 -2.344 1.00 0.00 C +HETATM 27 C16 UNL 1 7.826 0.253 -3.323 1.00 0.00 C +HETATM 28 C17 UNL 1 6.471 0.542 -3.555 1.00 0.00 C +HETATM 29 C18 UNL 1 6.110 1.574 -4.417 1.00 0.00 C +HETATM 30 C19 UNL 1 7.091 2.324 -5.059 1.00 0.00 C +HETATM 31 C20 UNL 1 8.437 2.035 -4.846 1.00 0.00 C +HETATM 32 C21 UNL 1 8.808 1.000 -3.984 1.00 0.00 C +HETATM 33 C22 UNL 1 5.262 1.828 1.417 1.00 0.00 C +HETATM 34 C23 UNL 1 5.565 1.283 2.794 1.00 0.00 C +HETATM 35 C24 UNL 1 4.538 1.166 3.743 1.00 0.00 C +HETATM 36 C25 UNL 1 4.801 0.671 5.019 1.00 0.00 C +HETATM 37 C26 UNL 1 6.094 0.276 5.353 1.00 0.00 C +HETATM 38 C27 UNL 1 7.123 0.362 4.414 1.00 0.00 C +HETATM 39 C28 UNL 1 6.859 0.877 3.144 1.00 0.00 C +HETATM 40 C29 UNL 1 1.566 -2.089 -0.233 1.00 0.00 C +HETATM 41 C30 UNL 1 2.356 -3.166 0.503 1.00 0.00 C +HETATM 42 C31 UNL 1 2.154 -1.863 -1.627 1.00 0.00 C +HETATM 43 C32 UNL 1 -2.483 1.557 0.942 1.00 0.00 C +HETATM 44 C33 UNL 1 -2.973 1.598 2.411 1.00 0.00 C +HETATM 45 C34 UNL 1 -2.076 0.853 3.398 1.00 0.00 C +HETATM 46 C35 UNL 1 -4.425 1.153 2.589 1.00 0.00 C +HETATM 47 N6 UNL 1 -6.863 -0.824 -1.011 1.00 0.00 N +HETATM 48 C36 UNL 1 -7.688 -0.150 -0.134 1.00 0.00 C +HETATM 49 O7 UNL 1 -7.679 -0.337 1.087 1.00 0.00 O +HETATM 50 C37 UNL 1 -8.669 0.829 -0.818 1.00 0.00 C +HETATM 51 C38 UNL 1 -8.487 2.247 -0.263 1.00 0.00 C +HETATM 52 C39 UNL 1 -7.093 2.857 -0.478 1.00 0.00 C +HETATM 53 C40 UNL 1 -6.739 3.044 -1.956 1.00 0.00 C +HETATM 54 C41 UNL 1 -5.426 3.800 -2.166 1.00 0.00 C +HETATM 55 N7 UNL 1 -5.502 5.175 -1.677 1.00 0.00 N +HETATM 56 N8 UNL 1 -10.052 0.371 -0.554 1.00 0.00 N +HETATM 57 H1 UNL 1 -3.594 -6.804 2.467 1.00 0.00 H +HETATM 58 H2 UNL 1 -4.981 -6.811 1.645 1.00 0.00 H +HETATM 59 H3 UNL 1 -3.261 -5.936 0.305 1.00 0.00 H +HETATM 60 H4 UNL 1 -2.954 -4.706 1.531 1.00 0.00 H +HETATM 61 H5 UNL 1 -5.705 -5.040 0.204 1.00 0.00 H +HETATM 62 H6 UNL 1 -5.152 -3.728 1.250 1.00 0.00 H +HETATM 63 H7 UNL 1 -4.067 -4.433 -1.520 1.00 0.00 H +HETATM 64 H8 UNL 1 -3.389 -3.156 -0.532 1.00 0.00 H +HETATM 65 H9 UNL 1 -6.301 -3.299 -1.526 1.00 0.00 H +HETATM 66 H10 UNL 1 -5.022 -2.421 -2.342 1.00 0.00 H +HETATM 67 H11 UNL 1 -5.817 -1.746 0.552 1.00 0.00 H +HETATM 68 H12 UNL 1 -3.524 -1.350 0.957 1.00 0.00 H +HETATM 69 H13 UNL 1 -2.100 0.436 -0.840 1.00 0.00 H +HETATM 70 H14 UNL 1 0.191 0.736 -0.247 1.00 0.00 H +HETATM 71 H15 UNL 1 1.377 -1.018 1.673 1.00 0.00 H +HETATM 72 H16 UNL 1 3.985 -0.973 1.099 1.00 0.00 H +HETATM 73 H17 UNL 1 4.693 1.275 -0.581 1.00 0.00 H +HETATM 74 H18 UNL 1 7.265 1.406 -0.583 1.00 0.00 H +HETATM 75 H19 UNL 1 8.551 -1.210 -0.236 1.00 0.00 H +HETATM 76 H20 UNL 1 10.361 2.147 -0.304 1.00 0.00 H +HETATM 77 H21 UNL 1 7.427 -1.610 -2.358 1.00 0.00 H +HETATM 78 H22 UNL 1 9.115 -1.339 -2.706 1.00 0.00 H +HETATM 79 H23 UNL 1 5.686 -0.031 -3.067 1.00 0.00 H +HETATM 80 H24 UNL 1 5.062 1.796 -4.589 1.00 0.00 H +HETATM 81 H25 UNL 1 6.808 3.129 -5.731 1.00 0.00 H +HETATM 82 H26 UNL 1 9.203 2.603 -5.359 1.00 0.00 H +HETATM 83 H27 UNL 1 9.864 0.787 -3.825 1.00 0.00 H +HETATM 84 H28 UNL 1 4.414 2.519 1.504 1.00 0.00 H +HETATM 85 H29 UNL 1 6.105 2.452 1.094 1.00 0.00 H +HETATM 86 H30 UNL 1 3.527 1.480 3.498 1.00 0.00 H +HETATM 87 H31 UNL 1 3.999 0.594 5.753 1.00 0.00 H +HETATM 88 H32 UNL 1 6.300 -0.111 6.348 1.00 0.00 H +HETATM 89 H33 UNL 1 8.131 0.061 4.681 1.00 0.00 H +HETATM 90 H34 UNL 1 7.677 0.950 2.429 1.00 0.00 H +HETATM 91 H35 UNL 1 0.571 -2.524 -0.396 1.00 0.00 H +HETATM 92 H36 UNL 1 1.874 -3.423 1.452 1.00 0.00 H +HETATM 93 H37 UNL 1 3.384 -2.865 0.724 1.00 0.00 H +HETATM 94 H38 UNL 1 2.413 -4.077 -0.096 1.00 0.00 H +HETATM 95 H39 UNL 1 1.613 -1.084 -2.166 1.00 0.00 H +HETATM 96 H40 UNL 1 3.207 -1.573 -1.567 1.00 0.00 H +HETATM 97 H41 UNL 1 2.102 -2.786 -2.218 1.00 0.00 H +HETATM 98 H42 UNL 1 -1.525 2.094 0.906 1.00 0.00 H +HETATM 99 H43 UNL 1 -3.184 2.161 0.348 1.00 0.00 H +HETATM 100 H44 UNL 1 -2.945 2.664 2.694 1.00 0.00 H +HETATM 101 H45 UNL 1 -1.020 1.100 3.228 1.00 0.00 H +HETATM 102 H46 UNL 1 -2.209 -0.229 3.322 1.00 0.00 H +HETATM 103 H47 UNL 1 -2.331 1.143 4.426 1.00 0.00 H +HETATM 104 H48 UNL 1 -5.080 1.613 1.847 1.00 0.00 H +HETATM 105 H49 UNL 1 -4.534 0.070 2.527 1.00 0.00 H +HETATM 106 H50 UNL 1 -4.797 1.449 3.574 1.00 0.00 H +HETATM 107 H51 UNL 1 -6.738 -0.382 -1.917 1.00 0.00 H +HETATM 108 H52 UNL 1 -8.520 0.815 -1.903 1.00 0.00 H +HETATM 109 H53 UNL 1 -8.677 2.243 0.819 1.00 0.00 H +HETATM 110 H54 UNL 1 -9.238 2.914 -0.709 1.00 0.00 H +HETATM 111 H55 UNL 1 -6.329 2.235 -0.002 1.00 0.00 H +HETATM 112 H56 UNL 1 -7.072 3.825 0.037 1.00 0.00 H +HETATM 113 H57 UNL 1 -6.645 2.067 -2.441 1.00 0.00 H +HETATM 114 H58 UNL 1 -7.551 3.572 -2.471 1.00 0.00 H +HETATM 115 H59 UNL 1 -4.604 3.293 -1.648 1.00 0.00 H +HETATM 116 H60 UNL 1 -5.182 3.808 -3.234 1.00 0.00 H +HETATM 117 H61 UNL 1 -6.272 5.661 -2.141 1.00 0.00 H +HETATM 118 H62 UNL 1 -4.655 5.672 -1.942 1.00 0.00 H +HETATM 119 H63 UNL 1 -10.126 -0.609 -0.830 1.00 0.00 H +HETATM 120 H64 UNL 1 -10.181 0.362 0.460 1.00 0.00 H +CONECT 1 2 57 58 +CONECT 2 3 59 60 +CONECT 3 4 61 62 +CONECT 4 5 63 64 +CONECT 5 6 65 66 +CONECT 6 7 47 67 +CONECT 7 8 8 9 +CONECT 9 10 68 +CONECT 10 11 43 69 +CONECT 11 12 12 13 +CONECT 13 14 70 +CONECT 14 15 40 71 +CONECT 15 16 16 17 +CONECT 17 18 72 +CONECT 18 19 33 73 +CONECT 19 20 20 21 +CONECT 21 22 74 +CONECT 22 23 26 75 +CONECT 23 24 24 25 +CONECT 25 76 +CONECT 26 27 77 78 +CONECT 27 28 28 32 +CONECT 28 29 79 +CONECT 29 30 30 80 +CONECT 30 31 81 +CONECT 31 32 32 82 +CONECT 32 83 +CONECT 33 34 84 85 +CONECT 34 35 35 39 +CONECT 35 36 86 +CONECT 36 37 37 87 +CONECT 37 38 88 +CONECT 38 39 39 89 +CONECT 39 90 +CONECT 40 41 42 91 +CONECT 41 92 93 94 +CONECT 42 95 96 97 +CONECT 43 44 98 99 +CONECT 44 45 46 100 +CONECT 45 101 102 103 +CONECT 46 104 105 106 +CONECT 47 48 107 +CONECT 48 49 49 50 +CONECT 50 51 56 108 +CONECT 51 52 109 110 +CONECT 52 53 111 112 +CONECT 53 54 113 114 +CONECT 54 55 115 116 +CONECT 55 117 118 +CONECT 56 119 120 +END diff --git a/structures_3d/ZENPRSWKFVGYNN-UHFFFAOYSA-N.sdf b/structures_3d/ZENPRSWKFVGYNN-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..67879b2920bfa8647e61c2003ab026a9ce0afbd2 --- /dev/null +++ b/structures_3d/ZENPRSWKFVGYNN-UHFFFAOYSA-N.sdf @@ -0,0 +1,246 @@ + + RDKit 3D + +120121 0 0 0 0 0 0 0 0999 V2000 + -4.3157 -6.1848 2.0957 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7335 -5.3220 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8283 -4.4324 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3230 -3.6870 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3725 -2.7386 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6676 -1.4969 -0.5020 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.5246 -0.4646 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5297 0.4098 -1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4856 -0.6319 0.2373 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3067 0.2124 0.2165 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0950 -0.6056 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2042 -1.5980 1.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1225 -0.1354 0.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3968 -0.7875 0.5994 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4960 0.2845 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2342 1.3792 -0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7707 -0.0563 0.7268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9278 0.7600 0.3621 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.0978 -0.1999 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9855 -1.4216 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2471 0.4047 -0.4005 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4099 -0.3435 -0.8981 C 0 0 2 0 0 0 0 0 0 0 0 0 + 9.6825 0.4956 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8079 0.1515 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4694 1.7432 -0.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2094 -0.8368 -2.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8257 0.2529 -3.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4711 0.5418 -3.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1096 1.5739 -4.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0913 2.3243 -5.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4366 2.0347 -4.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8075 1.0000 -3.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2619 1.8283 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5648 1.2828 2.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5382 1.1664 3.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8011 0.6712 5.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0938 0.2757 5.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1233 0.3623 4.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8591 0.8767 3.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5658 -2.0890 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3560 -3.1657 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1544 -1.8630 -1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4829 1.5571 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9730 1.5977 2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0760 0.8528 3.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4248 1.1534 2.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8630 -0.8236 -1.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6879 -0.1500 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6786 -0.3374 1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6695 0.8286 -0.8175 C 0 0 2 0 0 0 0 0 0 0 0 0 + -8.4872 2.2473 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0927 2.8571 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7390 3.0441 -1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4258 3.8004 -2.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5025 5.1752 -1.6766 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0518 0.3708 -0.5543 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5943 -6.8045 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9812 -6.8110 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2610 -5.9355 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9540 -4.7065 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7052 -5.0399 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1525 -3.7279 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0674 -4.4331 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3892 -3.1562 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3009 -3.2991 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0223 -2.4210 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8170 -1.7461 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5236 -1.3498 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1002 0.4365 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1913 0.7361 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3768 -1.0180 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9849 -0.9735 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6928 1.2747 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2647 1.4057 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5505 -1.2100 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3612 2.1471 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4272 -1.6099 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1153 -1.3394 -2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6858 -0.0314 -3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0619 1.7956 -4.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8079 3.1288 -5.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2033 2.6032 -5.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8636 0.7875 -3.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4144 2.5189 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1051 2.4517 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5274 1.4799 3.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9987 0.5943 5.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3003 -0.1112 6.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1308 0.0609 4.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6766 0.9499 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5713 -2.5244 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8738 -3.4232 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3843 -2.8650 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4127 -4.0773 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6133 -1.0837 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2072 -1.5734 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1021 -2.7860 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5253 2.0944 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1840 2.1614 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9449 2.6640 2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0200 1.0999 3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2093 -0.2292 3.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3309 1.1430 4.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0797 1.6131 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5335 0.0696 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7969 1.4494 3.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7377 -0.3824 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5199 0.8149 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6767 2.2430 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2375 2.9142 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3292 2.2348 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0715 3.8245 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6452 2.0668 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5506 3.5725 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6042 3.2930 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1822 3.8081 -3.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2716 5.6607 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6551 5.6725 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1258 -0.6089 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1815 0.3624 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 22 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 18 33 1 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 2 0 + 37 38 1 0 + 38 39 2 0 + 14 40 1 0 + 40 41 1 0 + 40 42 1 0 + 10 43 1 0 + 43 44 1 0 + 44 45 1 0 + 44 46 1 0 + 6 47 1 0 + 47 48 1 0 + 48 49 2 0 + 48 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 1 0 + 53 54 1 0 + 54 55 1 0 + 50 56 1 0 + 32 27 1 0 + 39 34 1 0 + 1 57 1 0 + 1 58 1 0 + 2 59 1 0 + 2 60 1 0 + 3 61 1 0 + 3 62 1 0 + 4 63 1 0 + 4 64 1 0 + 5 65 1 0 + 5 66 1 0 + 6 67 1 1 + 9 68 1 0 + 10 69 1 6 + 13 70 1 0 + 14 71 1 1 + 17 72 1 0 + 18 73 1 6 + 21 74 1 0 + 22 75 1 1 + 25 76 1 0 + 26 77 1 0 + 26 78 1 0 + 28 79 1 0 + 29 80 1 0 + 30 81 1 0 + 31 82 1 0 + 32 83 1 0 + 33 84 1 0 + 33 85 1 0 + 35 86 1 0 + 36 87 1 0 + 37 88 1 0 + 38 89 1 0 + 39 90 1 0 + 40 91 1 0 + 41 92 1 0 + 41 93 1 0 + 41 94 1 0 + 42 95 1 0 + 42 96 1 0 + 42 97 1 0 + 43 98 1 0 + 43 99 1 0 + 44100 1 0 + 45101 1 0 + 45102 1 0 + 45103 1 0 + 46104 1 0 + 46105 1 0 + 46106 1 0 + 47107 1 0 + 50108 1 6 + 51109 1 0 + 51110 1 0 + 52111 1 0 + 52112 1 0 + 53113 1 0 + 53114 1 0 + 54115 1 0 + 54116 1 0 + 55117 1 0 + 55118 1 0 + 56119 1 0 + 56120 1 0 +M END diff --git a/structures_3d/ZENPRSWKFVGYNN-UHFFFAOYSA-N.xyz b/structures_3d/ZENPRSWKFVGYNN-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..39a7679d15d2a178d299793c119cd93712f2d28a --- /dev/null +++ b/structures_3d/ZENPRSWKFVGYNN-UHFFFAOYSA-N.xyz @@ -0,0 +1,122 @@ +120 + +N -4.315731 -6.184789 2.095711 +C -3.733501 -5.321977 1.075867 +C -4.828266 -4.432416 0.478965 +C -4.322985 -3.687038 -0.756848 +C -5.372534 -2.738602 -1.353478 +C -5.667650 -1.496915 -0.501962 +C -4.524566 -0.464634 -0.639814 +O -4.529699 0.409764 -1.506072 +N -3.485571 -0.631893 0.237307 +C -2.306734 0.212390 0.216496 +C -1.095044 -0.605556 0.702358 +O -1.204208 -1.598026 1.420648 +N 0.122465 -0.135427 0.270018 +C 1.396819 -0.787484 0.599427 +C 2.496046 0.284519 0.354149 +O 2.234233 1.379245 -0.144914 +N 3.770731 -0.056305 0.726795 +C 4.927783 0.760018 0.362091 +C 6.097785 -0.199915 0.042184 +O 5.985505 -1.421580 0.134010 +N 7.247135 0.404746 -0.400492 +C 8.409904 -0.343550 -0.898117 +C 9.682465 0.495629 -0.790115 +O 10.807948 0.151462 -1.109716 +O 9.469443 1.743216 -0.308744 +C 8.209434 -0.836782 -2.344075 +C 7.825726 0.252852 -3.322932 +C 6.471102 0.541786 -3.554905 +C 6.109602 1.573878 -4.417247 +C 7.091341 2.324279 -5.059391 +C 8.436569 2.034658 -4.846057 +C 8.807506 0.999972 -3.984321 +C 5.261910 1.828256 1.416902 +C 5.564775 1.282774 2.793681 +C 4.538189 1.166375 3.742558 +C 4.801133 0.671171 5.019471 +C 6.093762 0.275686 5.353299 +C 7.123274 0.362282 4.413934 +C 6.859089 0.876745 3.144223 +C 1.565815 -2.088952 -0.233263 +C 2.355987 -3.165726 0.503068 +C 2.154399 -1.863001 -1.626770 +C -2.482921 1.557086 0.941887 +C -2.972995 1.597729 2.411437 +C -2.076047 0.852836 3.397645 +C -4.424845 1.153375 2.589482 +N -6.862992 -0.823621 -1.011112 +C -7.687876 -0.149957 -0.133895 +O -7.678575 -0.337407 1.086572 +C -8.669499 0.828631 -0.817518 +C -8.487184 2.247266 -0.263058 +C -7.092659 2.857113 -0.478387 +C -6.739032 3.044137 -1.955842 +C -5.425755 3.800427 -2.165630 +N -5.502484 5.175223 -1.676592 +N -10.051792 0.370845 -0.554271 +H -3.594333 -6.804459 2.467453 +H -4.981161 -6.811010 1.645239 +H -3.260968 -5.935524 0.304848 +H -2.953950 -4.706494 1.531061 +H -5.705228 -5.039898 0.204475 +H -5.152472 -3.727912 1.250160 +H -4.067352 -4.433087 -1.520123 +H -3.389245 -3.156225 -0.532109 +H -6.300941 -3.299063 -1.525540 +H -5.022276 -2.421033 -2.342460 +H -5.816958 -1.746144 0.552169 +H -3.523607 -1.349777 0.957157 +H -2.100155 0.436462 -0.839774 +H 0.191320 0.736117 -0.247462 +H 1.376811 -1.018034 1.672527 +H 3.984854 -0.973466 1.099237 +H 4.692804 1.274651 -0.581379 +H 7.264715 1.405650 -0.583464 +H 8.550546 -1.210024 -0.235822 +H 10.361153 2.147096 -0.304064 +H 7.427198 -1.609887 -2.357925 +H 9.115343 -1.339433 -2.705772 +H 5.685820 -0.031439 -3.067131 +H 5.061867 1.795592 -4.589072 +H 6.807891 3.128771 -5.731215 +H 9.203330 2.603231 -5.358732 +H 9.863579 0.787476 -3.825332 +H 4.414449 2.518852 1.503611 +H 6.105100 2.451727 1.093628 +H 3.527439 1.479862 3.498337 +H 3.998689 0.594263 5.753087 +H 6.300295 -0.111215 6.348119 +H 8.130780 0.060894 4.680720 +H 7.676579 0.949940 2.429408 +H 0.571290 -2.524400 -0.396462 +H 1.873808 -3.423224 1.451798 +H 3.384252 -2.864995 0.723759 +H 2.412746 -4.077335 -0.096000 +H 1.613304 -1.083664 -2.166055 +H 3.207172 -1.573445 -1.567429 +H 2.102088 -2.785985 -2.218340 +H -1.525345 2.094360 0.906196 +H -3.183967 2.161358 0.348173 +H -2.944894 2.663967 2.693913 +H -1.020014 1.099942 3.227735 +H -2.209332 -0.229213 3.322246 +H -2.330860 1.143017 4.425791 +H -5.079663 1.613101 1.847376 +H -4.533535 0.069555 2.527092 +H -4.796887 1.449432 3.573967 +H -6.737687 -0.382388 -1.917169 +H -8.519936 0.814877 -1.902924 +H -8.676691 2.243003 0.818689 +H -9.237502 2.914241 -0.708820 +H -6.329233 2.234773 -0.002010 +H -7.071544 3.824539 0.036824 +H -6.645250 2.066836 -2.441336 +H -7.550595 3.572453 -2.470986 +H -4.604162 3.293047 -1.648015 +H -5.182185 3.808123 -3.234055 +H -6.271636 5.660724 -2.141047 +H -4.655124 5.672488 -1.941732 +H -10.125794 -0.608894 -0.830138 +H -10.181473 0.362428 0.460457 diff --git a/structures_3d/ZEPPFUDKNBQKEF-UHFFFAOYSA-N.pdb b/structures_3d/ZEPPFUDKNBQKEF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6f602a87bde3867b7f254feb0f4befa9dfaab4a3 --- /dev/null +++ b/structures_3d/ZEPPFUDKNBQKEF-UHFFFAOYSA-N.pdb @@ -0,0 +1,67 @@ +HETATM 1 N1 UNL 1 8.275 0.514 -0.075 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 6.937 0.558 0.571 1.00 0.00 C +HETATM 3 C2 UNL 1 6.008 -0.515 -0.014 1.00 0.00 C +HETATM 4 C3 UNL 1 4.632 -0.524 0.677 1.00 0.00 C +HETATM 5 N2 UNL 1 3.782 -1.632 0.122 1.00 0.00 N1+ +HETATM 6 C4 UNL 1 2.497 -1.912 0.859 1.00 0.00 C +HETATM 7 C5 UNL 1 1.306 -1.111 0.387 1.00 0.00 C +HETATM 8 C6 UNL 1 0.634 -1.452 -0.798 1.00 0.00 C +HETATM 9 C7 UNL 1 -0.518 -0.758 -1.205 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.028 0.303 -0.442 1.00 0.00 C +HETATM 11 C9 UNL 1 -0.353 0.649 0.739 1.00 0.00 C +HETATM 12 C10 UNL 1 0.800 -0.045 1.145 1.00 0.00 C +HETATM 13 C11 UNL 1 -2.270 1.047 -0.877 1.00 0.00 C +HETATM 14 N3 UNL 1 -3.541 0.411 -0.372 1.00 0.00 N1+ +HETATM 15 C12 UNL 1 -4.792 1.131 -0.799 1.00 0.00 C +HETATM 16 C13 UNL 1 -6.045 0.425 -0.253 1.00 0.00 C +HETATM 17 C14 UNL 1 -7.329 1.151 -0.683 1.00 0.00 C +HETATM 18 N4 UNL 1 -8.537 0.466 -0.155 1.00 0.00 N1+ +HETATM 19 H1 UNL 1 8.781 -0.375 0.066 1.00 0.00 H +HETATM 20 H2 UNL 1 8.899 1.239 0.321 1.00 0.00 H +HETATM 21 H3 UNL 1 8.262 0.699 -1.090 1.00 0.00 H +HETATM 22 H4 UNL 1 7.102 0.404 1.642 1.00 0.00 H +HETATM 23 H5 UNL 1 6.539 1.564 0.405 1.00 0.00 H +HETATM 24 H6 UNL 1 5.877 -0.343 -1.089 1.00 0.00 H +HETATM 25 H7 UNL 1 6.479 -1.500 0.097 1.00 0.00 H +HETATM 26 H8 UNL 1 4.744 -0.708 1.751 1.00 0.00 H +HETATM 27 H9 UNL 1 4.092 0.413 0.512 1.00 0.00 H +HETATM 28 H10 UNL 1 3.554 -1.468 -0.869 1.00 0.00 H +HETATM 29 H11 UNL 1 4.313 -2.516 0.138 1.00 0.00 H +HETATM 30 H12 UNL 1 2.687 -1.772 1.929 1.00 0.00 H +HETATM 31 H13 UNL 1 2.290 -2.978 0.708 1.00 0.00 H +HETATM 32 H14 UNL 1 0.975 -2.287 -1.413 1.00 0.00 H +HETATM 33 H15 UNL 1 -1.001 -1.062 -2.134 1.00 0.00 H +HETATM 34 H16 UNL 1 -0.707 1.470 1.364 1.00 0.00 H +HETATM 35 H17 UNL 1 1.276 0.249 2.081 1.00 0.00 H +HETATM 36 H18 UNL 1 -2.336 1.077 -1.971 1.00 0.00 H +HETATM 37 H19 UNL 1 -2.254 2.077 -0.503 1.00 0.00 H +HETATM 38 H20 UNL 1 -3.474 0.363 0.654 1.00 0.00 H +HETATM 39 H21 UNL 1 -3.548 -0.565 -0.699 1.00 0.00 H +HETATM 40 H22 UNL 1 -4.796 1.145 -1.893 1.00 0.00 H +HETATM 41 H23 UNL 1 -4.720 2.154 -0.415 1.00 0.00 H +HETATM 42 H24 UNL 1 -6.069 -0.610 -0.613 1.00 0.00 H +HETATM 43 H25 UNL 1 -5.995 0.384 0.842 1.00 0.00 H +HETATM 44 H26 UNL 1 -7.356 2.175 -0.298 1.00 0.00 H +HETATM 45 H27 UNL 1 -7.431 1.170 -1.773 1.00 0.00 H +HETATM 46 H28 UNL 1 -8.589 0.436 0.875 1.00 0.00 H +HETATM 47 H29 UNL 1 -8.659 -0.500 -0.498 1.00 0.00 H +HETATM 48 H30 UNL 1 -9.396 0.963 -0.450 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 22 23 +CONECT 3 4 24 25 +CONECT 4 5 26 27 +CONECT 5 6 28 29 +CONECT 6 7 30 31 +CONECT 7 8 12 12 +CONECT 8 9 9 32 +CONECT 9 10 33 +CONECT 10 11 11 13 +CONECT 11 12 34 +CONECT 12 35 +CONECT 13 14 36 37 +CONECT 14 15 38 39 +CONECT 15 16 40 41 +CONECT 16 17 42 43 +CONECT 17 18 44 45 +CONECT 18 46 47 48 +END diff --git a/structures_3d/ZEPPFUDKNBQKEF-UHFFFAOYSA-N.sdf b/structures_3d/ZEPPFUDKNBQKEF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e673b0369882b2b8b9d471315a9d8ed523e41975 --- /dev/null +++ b/structures_3d/ZEPPFUDKNBQKEF-UHFFFAOYSA-N.sdf @@ -0,0 +1,102 @@ + + RDKit 3D + + 48 48 0 0 0 0 0 0 0 0999 V2000 + 8.2751 0.5142 -0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9372 0.5583 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0083 -0.5153 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6324 -0.5243 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7820 -1.6319 0.1223 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4966 -1.9119 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3057 -1.1111 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6342 -1.4525 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5176 -0.7581 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0281 0.3025 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3531 0.6485 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8000 -0.0453 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2697 1.0467 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5406 0.4112 -0.3724 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7923 1.1312 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0448 0.4254 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3293 1.1512 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5367 0.4657 -0.1551 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7811 -0.3745 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8990 1.2393 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2619 0.6991 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1022 0.4039 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5394 1.5637 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8773 -0.3434 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4785 -1.5005 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7439 -0.7076 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0924 0.4130 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5540 -1.4684 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3132 -2.5158 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6872 -1.7724 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2902 -2.9783 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9753 -2.2868 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0014 -1.0620 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7066 1.4701 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2760 0.2494 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3359 1.0772 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2544 2.0767 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4738 0.3629 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5477 -0.5655 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7964 1.1451 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7198 2.1539 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0692 -0.6104 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9952 0.3836 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3565 2.1750 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4306 1.1695 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5891 0.4355 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6585 -0.4998 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3962 0.9626 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 10 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 12 7 2 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 2 22 1 0 + 2 23 1 0 + 3 24 1 0 + 3 25 1 0 + 4 26 1 0 + 4 27 1 0 + 5 28 1 0 + 5 29 1 0 + 6 30 1 0 + 6 31 1 0 + 8 32 1 0 + 9 33 1 0 + 11 34 1 0 + 12 35 1 0 + 13 36 1 0 + 13 37 1 0 + 14 38 1 0 + 14 39 1 0 + 15 40 1 0 + 15 41 1 0 + 16 42 1 0 + 16 43 1 0 + 17 44 1 0 + 17 45 1 0 + 18 46 1 0 + 18 47 1 0 + 18 48 1 0 +M CHG 4 1 1 5 1 14 1 18 1 +M END diff --git a/structures_3d/ZEPPFUDKNBQKEF-UHFFFAOYSA-N.xyz b/structures_3d/ZEPPFUDKNBQKEF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ebf64cdd6471df724e001538d8f82b6ff91df4e7 --- /dev/null +++ b/structures_3d/ZEPPFUDKNBQKEF-UHFFFAOYSA-N.xyz @@ -0,0 +1,50 @@ +48 + +N 8.275129 0.514240 -0.074943 +C 6.937246 0.558260 0.571059 +C 6.008341 -0.515269 -0.013718 +C 4.632377 -0.524282 0.677227 +N 3.781971 -1.631936 0.122305 +C 2.496605 -1.911910 0.859093 +C 1.305710 -1.111067 0.386779 +C 0.634222 -1.452488 -0.798023 +C -0.517639 -0.758150 -1.204527 +C -1.028073 0.302544 -0.441771 +C -0.353144 0.648540 0.738733 +C 0.800031 -0.045273 1.144640 +C -2.269744 1.046729 -0.877086 +N -3.540555 0.411240 -0.372440 +C -4.792297 1.131164 -0.798721 +C -6.044797 0.425379 -0.252821 +C -7.329264 1.151207 -0.683320 +N -8.536728 0.465707 -0.155114 +H 8.781114 -0.374503 0.066137 +H 8.899050 1.239261 0.321386 +H 8.261866 0.699084 -1.089986 +H 7.102172 0.403891 1.641551 +H 6.539430 1.563748 0.404818 +H 5.877274 -0.343369 -1.089179 +H 6.478506 -1.500458 0.097208 +H 4.743934 -0.707644 1.750715 +H 4.092400 0.413045 0.512440 +H 3.553988 -1.468361 -0.868603 +H 4.313233 -2.515759 0.138367 +H 2.687248 -1.772390 1.929068 +H 2.290229 -2.978256 0.707538 +H 0.975316 -2.286827 -1.413185 +H -1.001442 -1.062045 -2.134192 +H -0.706609 1.470132 1.363936 +H 1.276000 0.249428 2.081081 +H -2.335860 1.077220 -1.970537 +H -2.254355 2.076697 -0.503257 +H -3.473825 0.362880 0.654282 +H -3.547698 -0.565488 -0.699040 +H -4.796422 1.145122 -1.893441 +H -4.719791 2.153898 -0.414850 +H -6.069235 -0.610379 -0.613095 +H -5.995156 0.383635 0.842155 +H -7.356453 2.175013 -0.298364 +H -7.430596 1.169519 -1.772593 +H -8.589055 0.435533 0.874931 +H -8.658504 -0.499832 -0.497997 +H -9.396151 0.962566 -0.450205 diff --git a/structures_3d/ZFKULDQWLXAKIM-UHFFFAOYSA-N.pdb b/structures_3d/ZFKULDQWLXAKIM-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ac421178ed60089435647156d9b6a327d31322e7 --- /dev/null +++ b/structures_3d/ZFKULDQWLXAKIM-UHFFFAOYSA-N.pdb @@ -0,0 +1,11 @@ +HETATM 1 F1 UNL 1 0.034 -1.198 -0.807 1.00 0.00 F +HETATM 2 P1 UNL 1 0.183 0.251 0.001 1.00 0.00 P1- +HETATM 3 F2 UNL 1 1.729 0.778 -0.342 1.00 0.00 F +HETATM 4 F3 UNL 1 -1.106 -0.162 0.956 1.00 0.00 F +HETATM 5 F4 UNL 1 1.095 -0.498 1.180 1.00 0.00 F +HETATM 6 F5 UNL 1 -0.945 1.454 -0.166 1.00 0.00 F +HETATM 7 F6 UNL 1 -0.990 -0.625 -0.822 1.00 0.00 F +CONECT 1 2 +CONECT 2 3 4 5 6 +CONECT 2 7 +END diff --git a/structures_3d/ZFKULDQWLXAKIM-UHFFFAOYSA-N.sdf b/structures_3d/ZFKULDQWLXAKIM-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..96348f44a3d12f4e5df35ee275ed8915fbd21e2d --- /dev/null +++ b/structures_3d/ZFKULDQWLXAKIM-UHFFFAOYSA-N.sdf @@ -0,0 +1,19 @@ + + RDKit 3D + + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0336 -1.1982 -0.8071 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1831 0.2510 0.0006 P 0 0 0 0 0 6 0 0 0 0 0 0 + 1.7292 0.7779 -0.3419 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1061 -0.1624 0.9564 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0952 -0.4980 1.1803 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9447 1.4545 -0.1660 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9903 -0.6247 -0.8223 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 2 6 1 0 + 2 7 1 0 +M CHG 1 2 -1 +M END diff --git a/structures_3d/ZFKULDQWLXAKIM-UHFFFAOYSA-N.xyz b/structures_3d/ZFKULDQWLXAKIM-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..10be99d6703683184ea19f55c302f267a0475923 --- /dev/null +++ b/structures_3d/ZFKULDQWLXAKIM-UHFFFAOYSA-N.xyz @@ -0,0 +1,9 @@ +7 + +F 0.033627 -1.198184 -0.807053 +P 0.183148 0.250954 0.000573 +F 1.729183 0.777940 -0.341869 +F -1.106133 -0.162426 0.956368 +F 1.095194 -0.498035 1.180304 +F -0.944696 1.454453 -0.166014 +F -0.990323 -0.624701 -0.822310 diff --git a/structures_3d/ZFVMWEVVKGLCIJ-UHFFFAOYSA-N.pdb b/structures_3d/ZFVMWEVVKGLCIJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3af7ee1460583721c6acb2e744ec7a33635ea98e --- /dev/null +++ b/structures_3d/ZFVMWEVVKGLCIJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,51 @@ +HETATM 1 C1 UNL 1 -1.366 0.653 -1.108 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.595 1.306 -1.237 1.00 0.00 C +HETATM 3 C3 UNL 1 -3.690 0.845 -0.522 1.00 0.00 C +HETATM 4 C4 UNL 1 -3.573 -0.254 0.315 1.00 0.00 C +HETATM 5 C5 UNL 1 -2.344 -0.909 0.446 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.212 -0.469 -0.263 1.00 0.00 C +HETATM 7 C7 UNL 1 0.180 -1.164 -0.151 1.00 0.00 C +HETATM 8 C8 UNL 1 1.261 -0.110 0.241 1.00 0.00 C +HETATM 9 C9 UNL 1 1.070 0.685 1.393 1.00 0.00 C +HETATM 10 C10 UNL 1 2.013 1.640 1.779 1.00 0.00 C +HETATM 11 C11 UNL 1 3.163 1.815 1.025 1.00 0.00 C +HETATM 12 C12 UNL 1 3.384 1.049 -0.112 1.00 0.00 C +HETATM 13 C13 UNL 1 2.439 0.093 -0.502 1.00 0.00 C +HETATM 14 O1 UNL 1 4.058 2.756 1.437 1.00 0.00 O +HETATM 15 C14 UNL 1 0.248 -2.311 0.868 1.00 0.00 C +HETATM 16 F1 UNL 1 -0.593 -3.330 0.576 1.00 0.00 F +HETATM 17 F2 UNL 1 -0.080 -1.900 2.120 1.00 0.00 F +HETATM 18 F3 UNL 1 1.488 -2.848 0.962 1.00 0.00 F +HETATM 19 C15 UNL 1 0.447 -1.895 -1.475 1.00 0.00 C +HETATM 20 F4 UNL 1 1.599 -2.605 -1.465 1.00 0.00 F +HETATM 21 F5 UNL 1 -0.540 -2.762 -1.801 1.00 0.00 F +HETATM 22 F6 UNL 1 0.551 -1.032 -2.520 1.00 0.00 F +HETATM 23 O2 UNL 1 -4.908 1.449 -0.615 1.00 0.00 O +HETATM 24 H1 UNL 1 -0.521 1.041 -1.678 1.00 0.00 H +HETATM 25 H2 UNL 1 -2.672 2.166 -1.895 1.00 0.00 H +HETATM 26 H3 UNL 1 -4.440 -0.606 0.869 1.00 0.00 H +HETATM 27 H4 UNL 1 -2.316 -1.766 1.117 1.00 0.00 H +HETATM 28 H5 UNL 1 0.177 0.577 2.008 1.00 0.00 H +HETATM 29 H6 UNL 1 1.848 2.243 2.667 1.00 0.00 H +HETATM 30 H7 UNL 1 4.283 1.179 -0.708 1.00 0.00 H +HETATM 31 H8 UNL 1 2.664 -0.481 -1.399 1.00 0.00 H +HETATM 32 H9 UNL 1 4.818 2.750 0.833 1.00 0.00 H +HETATM 33 H10 UNL 1 -4.840 2.194 -1.234 1.00 0.00 H +CONECT 1 2 2 6 24 +CONECT 2 3 25 +CONECT 3 4 4 23 +CONECT 4 5 26 +CONECT 5 6 6 27 +CONECT 6 7 +CONECT 7 8 15 19 +CONECT 8 9 13 13 +CONECT 9 10 10 28 +CONECT 10 11 29 +CONECT 11 12 12 14 +CONECT 12 13 30 +CONECT 13 31 +CONECT 14 32 +CONECT 15 16 17 18 +CONECT 19 20 21 22 +CONECT 23 33 +END diff --git a/structures_3d/ZFVMWEVVKGLCIJ-UHFFFAOYSA-N.sdf b/structures_3d/ZFVMWEVVKGLCIJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..aa5765ef3d41e12333a90c48f8998b7a236e6c4a --- /dev/null +++ b/structures_3d/ZFVMWEVVKGLCIJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,72 @@ + + RDKit 3D + + 33 34 0 0 0 0 0 0 0 0999 V2000 + -1.3657 0.6527 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5945 1.3060 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6899 0.8451 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5732 -0.2543 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3445 -0.9091 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2118 -0.4694 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1798 -1.1636 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2607 -0.1102 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0701 0.6852 1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0131 1.6398 1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1627 1.8148 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3843 1.0495 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4392 0.0930 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0576 2.7557 1.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2483 -2.3107 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5933 -3.3297 0.5758 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0802 -1.9002 2.1205 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4883 -2.8477 0.9616 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4470 -1.8950 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5993 -2.6054 -1.4654 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5404 -2.7617 -1.8014 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5507 -1.0315 -2.5201 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9077 1.4487 -0.6145 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5212 1.0408 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6719 2.1663 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4402 -0.6058 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3157 -1.7655 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1767 0.5766 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8481 2.2434 2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2830 1.1786 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6637 -0.4807 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8178 2.7503 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8401 2.1940 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 11 14 1 0 + 7 15 1 0 + 15 16 1 0 + 15 17 1 0 + 15 18 1 0 + 7 19 1 0 + 19 20 1 0 + 19 21 1 0 + 19 22 1 0 + 3 23 1 0 + 6 1 1 0 + 13 8 2 0 + 1 24 1 0 + 2 25 1 0 + 4 26 1 0 + 5 27 1 0 + 9 28 1 0 + 10 29 1 0 + 12 30 1 0 + 13 31 1 0 + 14 32 1 0 + 23 33 1 0 +M END diff --git a/structures_3d/ZFVMWEVVKGLCIJ-UHFFFAOYSA-N.xyz b/structures_3d/ZFVMWEVVKGLCIJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c437c7b27130c7fc9d6819c31c68092fbb08f86f --- /dev/null +++ b/structures_3d/ZFVMWEVVKGLCIJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,35 @@ +33 + +C -1.365703 0.652695 -1.108105 +C -2.594529 1.306009 -1.237346 +C -3.689943 0.845061 -0.522244 +C -3.573245 -0.254261 0.315346 +C -2.344500 -0.909055 0.446345 +C -1.211808 -0.469443 -0.262570 +C 0.179762 -1.163590 -0.151253 +C 1.260682 -0.110198 0.241097 +C 1.070074 0.685228 1.392566 +C 2.013128 1.639792 1.778772 +C 3.162749 1.814790 1.025006 +C 3.384309 1.049465 -0.111814 +C 2.439168 0.093049 -0.501637 +O 4.057633 2.755673 1.436970 +C 0.248278 -2.310741 0.867759 +F -0.593342 -3.329723 0.575821 +F -0.080197 -1.900179 2.120480 +F 1.488258 -2.847682 0.961622 +C 0.447049 -1.894952 -1.475029 +F 1.599275 -2.605439 -1.465418 +F -0.540428 -2.761701 -1.801407 +F 0.550708 -1.031523 -2.520093 +O -4.907688 1.448727 -0.614512 +H -0.521199 1.040842 -1.677861 +H -2.671884 2.166287 -1.895028 +H -4.440197 -0.605793 0.869224 +H -2.315681 -1.765509 1.116723 +H 0.176734 0.576619 2.007721 +H 1.848149 2.243442 2.667237 +H 4.283039 1.178596 -0.707849 +H 2.663678 -0.480707 -1.398655 +H 4.817789 2.750258 0.832547 +H -4.840118 2.193964 -1.233691 diff --git a/structures_3d/ZGFAJIWZPOZNTJ-UHFFFAOYSA-N.pdb b/structures_3d/ZGFAJIWZPOZNTJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..58228872783d192287c74285cd251c885b182ed9 --- /dev/null +++ b/structures_3d/ZGFAJIWZPOZNTJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,70 @@ +HETATM 1 S1 UNL 1 -0.964 -0.627 0.738 1.00 0.00 S +HETATM 2 O1 UNL 1 -1.943 -0.087 1.666 1.00 0.00 O +HETATM 3 O2 UNL 1 -0.917 -2.055 0.504 1.00 0.00 O +HETATM 4 C1 UNL 1 0.652 -0.058 1.199 1.00 0.00 C +HETATM 5 C2 UNL 1 0.762 0.601 2.432 1.00 0.00 C +HETATM 6 C3 UNL 1 1.984 1.116 2.829 1.00 0.00 C +HETATM 7 C4 UNL 1 3.091 0.973 1.997 1.00 0.00 C +HETATM 8 C5 UNL 1 3.023 0.302 0.755 1.00 0.00 C +HETATM 9 C6 UNL 1 4.181 0.169 -0.069 1.00 0.00 C +HETATM 10 N1 UNL 1 5.424 0.694 0.376 1.00 0.00 N +HETATM 11 C7 UNL 1 6.263 -0.361 0.957 1.00 0.00 C +HETATM 12 C8 UNL 1 6.114 1.532 -0.608 1.00 0.00 C +HETATM 13 C9 UNL 1 4.082 -0.509 -1.293 1.00 0.00 C +HETATM 14 C10 UNL 1 2.873 -1.046 -1.709 1.00 0.00 C +HETATM 15 C11 UNL 1 1.740 -0.912 -0.909 1.00 0.00 C +HETATM 16 C12 UNL 1 1.774 -0.234 0.336 1.00 0.00 C +HETATM 17 O3 UNL 1 -1.274 0.100 -0.689 1.00 0.00 O +HETATM 18 C13 UNL 1 -2.516 -0.195 -1.319 1.00 0.00 C +HETATM 19 C14 UNL 1 -3.620 0.766 -0.841 1.00 0.00 C +HETATM 20 N2 UNL 1 -4.979 0.096 -0.539 1.00 0.00 N1+ +HETATM 21 C15 UNL 1 -5.984 1.205 -0.208 1.00 0.00 C +HETATM 22 C16 UNL 1 -4.883 -0.819 0.684 1.00 0.00 C +HETATM 23 C17 UNL 1 -5.504 -0.685 -1.735 1.00 0.00 C +HETATM 24 H1 UNL 1 -0.095 0.723 3.091 1.00 0.00 H +HETATM 25 H2 UNL 1 2.085 1.633 3.780 1.00 0.00 H +HETATM 26 H3 UNL 1 4.039 1.396 2.329 1.00 0.00 H +HETATM 27 H4 UNL 1 7.154 0.084 1.413 1.00 0.00 H +HETATM 28 H5 UNL 1 5.731 -0.900 1.749 1.00 0.00 H +HETATM 29 H6 UNL 1 6.593 -1.081 0.200 1.00 0.00 H +HETATM 30 H7 UNL 1 6.545 0.945 -1.426 1.00 0.00 H +HETATM 31 H8 UNL 1 5.436 2.285 -1.026 1.00 0.00 H +HETATM 32 H9 UNL 1 6.932 2.071 -0.118 1.00 0.00 H +HETATM 33 H10 UNL 1 4.957 -0.644 -1.923 1.00 0.00 H +HETATM 34 H11 UNL 1 2.815 -1.581 -2.654 1.00 0.00 H +HETATM 35 H12 UNL 1 0.830 -1.374 -1.283 1.00 0.00 H +HETATM 36 H13 UNL 1 -2.761 -1.251 -1.178 1.00 0.00 H +HETATM 37 H14 UNL 1 -2.366 -0.055 -2.396 1.00 0.00 H +HETATM 38 H15 UNL 1 -3.813 1.504 -1.630 1.00 0.00 H +HETATM 39 H16 UNL 1 -3.331 1.321 0.058 1.00 0.00 H +HETATM 40 H17 UNL 1 -6.083 1.854 -1.084 1.00 0.00 H +HETATM 41 H18 UNL 1 -6.946 0.743 0.034 1.00 0.00 H +HETATM 42 H19 UNL 1 -5.607 1.772 0.649 1.00 0.00 H +HETATM 43 H20 UNL 1 -5.875 -1.241 0.872 1.00 0.00 H +HETATM 44 H21 UNL 1 -4.562 -0.220 1.540 1.00 0.00 H +HETATM 45 H22 UNL 1 -4.172 -1.622 0.474 1.00 0.00 H +HETATM 46 H23 UNL 1 -4.854 -1.546 -1.913 1.00 0.00 H +HETATM 47 H24 UNL 1 -5.511 -0.021 -2.604 1.00 0.00 H +HETATM 48 H25 UNL 1 -6.519 -1.028 -1.508 1.00 0.00 H +CONECT 1 2 2 3 3 +CONECT 1 4 17 +CONECT 4 5 16 16 +CONECT 5 6 6 24 +CONECT 6 7 25 +CONECT 7 8 8 26 +CONECT 8 9 16 +CONECT 9 10 13 13 +CONECT 10 11 12 +CONECT 11 27 28 29 +CONECT 12 30 31 32 +CONECT 13 14 33 +CONECT 14 15 15 34 +CONECT 15 16 35 +CONECT 17 18 +CONECT 18 19 36 37 +CONECT 19 20 38 39 +CONECT 20 21 22 23 +CONECT 21 40 41 42 +CONECT 22 43 44 45 +CONECT 23 46 47 48 +END diff --git a/structures_3d/ZGFAJIWZPOZNTJ-UHFFFAOYSA-N.sdf b/structures_3d/ZGFAJIWZPOZNTJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f4c60bfd8ba49438cff15ce8154b05d4e219c11b --- /dev/null +++ b/structures_3d/ZGFAJIWZPOZNTJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,103 @@ + + RDKit 3D + + 48 49 0 0 0 0 0 0 0 0999 V2000 + -0.9641 -0.6270 0.7382 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9433 -0.0869 1.6657 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9171 -2.0548 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6524 -0.0579 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7617 0.6007 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9839 1.1162 2.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0906 0.9725 1.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0234 0.3023 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1812 0.1689 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4243 0.6937 0.3759 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2628 -0.3610 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1136 1.5319 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0818 -0.5088 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8725 -1.0458 -1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7396 -0.9119 -0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7738 -0.2343 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2744 0.1001 -0.6889 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5156 -0.1949 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6196 0.7662 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9792 0.0957 -0.5385 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9844 1.2055 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8826 -0.8192 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5042 -0.6854 -1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0955 0.7227 3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0855 1.6333 3.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0393 1.3956 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1538 0.0844 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7305 -0.9002 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5933 -1.0811 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5450 0.9446 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4360 2.2852 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9319 2.0711 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9568 -0.6437 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8150 -1.5812 -2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8301 -1.3739 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7607 -1.2507 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3663 -0.0546 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8128 1.5040 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3306 1.3209 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0825 1.8537 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9461 0.7426 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6065 1.7716 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8749 -1.2414 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5616 -0.2200 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1725 -1.6219 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8544 -1.5457 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5112 -0.0208 -2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5187 -1.0279 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 1 0 + 9 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 1 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 20 23 1 0 + 16 4 2 0 + 8 16 1 0 + 5 24 1 0 + 6 25 1 0 + 7 26 1 0 + 11 27 1 0 + 11 28 1 0 + 11 29 1 0 + 12 30 1 0 + 12 31 1 0 + 12 32 1 0 + 13 33 1 0 + 14 34 1 0 + 15 35 1 0 + 18 36 1 0 + 18 37 1 0 + 19 38 1 0 + 19 39 1 0 + 21 40 1 0 + 21 41 1 0 + 21 42 1 0 + 22 43 1 0 + 22 44 1 0 + 22 45 1 0 + 23 46 1 0 + 23 47 1 0 + 23 48 1 0 +M CHG 1 20 1 +M END diff --git a/structures_3d/ZGFAJIWZPOZNTJ-UHFFFAOYSA-N.xyz b/structures_3d/ZGFAJIWZPOZNTJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4c26fc1c94dd40372bf32492123dd3afc756a992 --- /dev/null +++ b/structures_3d/ZGFAJIWZPOZNTJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,50 @@ +48 + +S -0.964065 -0.627042 0.738240 +O -1.943346 -0.086893 1.665744 +O -0.917149 -2.054843 0.503989 +C 0.652357 -0.057941 1.198602 +C 0.761732 0.600653 2.432249 +C 1.983863 1.116209 2.829188 +C 3.090618 0.972547 1.997052 +C 3.023389 0.302313 0.754827 +C 4.181164 0.168855 -0.069475 +N 5.424312 0.693709 0.375891 +C 6.262751 -0.361037 0.957200 +C 6.113578 1.531899 -0.607899 +C 4.081775 -0.508776 -1.292811 +C 2.872509 -1.045806 -1.709291 +C 1.739634 -0.911858 -0.908941 +C 1.773757 -0.234266 0.335963 +O -1.274396 0.100108 -0.688914 +C -2.515596 -0.194949 -1.319312 +C -3.619589 0.766224 -0.840954 +N -4.979217 0.095692 -0.538509 +C -5.984400 1.205463 -0.208010 +C -4.882607 -0.819160 0.683773 +C -5.504215 -0.685381 -1.735060 +H -0.095489 0.722698 3.090726 +H 2.085456 1.633276 3.780304 +H 4.039325 1.395590 2.328567 +H 7.153762 0.084401 1.413126 +H 5.730509 -0.900204 1.749409 +H 6.593329 -1.081104 0.199595 +H 6.545009 0.944613 -1.425955 +H 5.435996 2.285151 -1.025697 +H 6.931933 2.071089 -0.117834 +H 4.956823 -0.643739 -1.922623 +H 2.815046 -1.581205 -2.654147 +H 0.830097 -1.373902 -1.283296 +H -2.760691 -1.250738 -1.178239 +H -2.366288 -0.054641 -2.395662 +H -3.812781 1.503986 -1.630119 +H -3.330621 1.320891 0.058254 +H -6.082507 1.853669 -1.083946 +H -6.946063 0.742639 0.033782 +H -5.606524 1.771627 0.648694 +H -5.874863 -1.241435 0.872433 +H -4.561601 -0.220000 1.539684 +H -4.172462 -1.621936 0.474284 +H -4.854447 -1.545706 -1.912997 +H -5.511153 -0.020789 -2.604096 +H -6.518653 -1.027860 -1.507787 diff --git a/structures_3d/ZGUNAGUHMKGQNY-UHFFFAOYSA-N.pdb b/structures_3d/ZGUNAGUHMKGQNY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..de8308457416285e5ed677502c5932171b5df6b0 --- /dev/null +++ b/structures_3d/ZGUNAGUHMKGQNY-UHFFFAOYSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 C1 UNL 1 2.803 0.615 -0.152 1.00 0.00 C +HETATM 2 C2 UNL 1 2.399 -0.639 -0.606 1.00 0.00 C +HETATM 3 C3 UNL 1 1.068 -1.039 -0.465 1.00 0.00 C +HETATM 4 C4 UNL 1 0.125 -0.189 0.134 1.00 0.00 C +HETATM 5 C5 UNL 1 0.549 1.074 0.583 1.00 0.00 C +HETATM 6 C6 UNL 1 1.879 1.471 0.442 1.00 0.00 C +HETATM 7 C7 UNL 1 -1.321 -0.625 0.272 1.00 0.00 C +HETATM 8 C8 UNL 1 -2.273 0.098 -0.702 1.00 0.00 C +HETATM 9 O1 UNL 1 -3.404 0.493 -0.452 1.00 0.00 O +HETATM 10 O2 UNL 1 -1.803 0.195 -1.964 1.00 0.00 O +HETATM 11 N1 UNL 1 -1.784 -0.448 1.667 1.00 0.00 N +HETATM 12 H1 UNL 1 3.839 0.926 -0.263 1.00 0.00 H +HETATM 13 H2 UNL 1 3.120 -1.305 -1.073 1.00 0.00 H +HETATM 14 H3 UNL 1 0.773 -2.019 -0.833 1.00 0.00 H +HETATM 15 H4 UNL 1 -0.162 1.751 1.054 1.00 0.00 H +HETATM 16 H5 UNL 1 2.192 2.450 0.797 1.00 0.00 H +HETATM 17 H6 UNL 1 -1.411 -1.693 0.038 1.00 0.00 H +HETATM 18 H7 UNL 1 -2.513 0.672 -2.442 1.00 0.00 H +HETATM 19 H8 UNL 1 -1.296 -1.116 2.259 1.00 0.00 H +HETATM 20 H9 UNL 1 -2.779 -0.673 1.706 1.00 0.00 H +CONECT 1 2 2 6 12 +CONECT 2 3 13 +CONECT 3 4 4 14 +CONECT 4 5 7 +CONECT 5 6 6 15 +CONECT 6 16 +CONECT 7 8 11 17 +CONECT 8 9 9 10 +CONECT 10 18 +CONECT 11 19 20 +END diff --git a/structures_3d/ZGUNAGUHMKGQNY-UHFFFAOYSA-N.sdf b/structures_3d/ZGUNAGUHMKGQNY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7a08d95927f9bf6cb24d9b483903944612655ab9 --- /dev/null +++ b/structures_3d/ZGUNAGUHMKGQNY-UHFFFAOYSA-N.sdf @@ -0,0 +1,45 @@ + + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.8034 0.6153 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3988 -0.6385 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0683 -1.0390 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1254 -0.1888 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5485 1.0737 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8790 1.4715 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3213 -0.6250 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2727 0.0982 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4044 0.4933 -0.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8033 0.1947 -1.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7844 -0.4482 1.6665 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8389 0.9260 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1197 -1.3046 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7727 -2.0187 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1622 1.7509 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1923 2.4495 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4112 -1.6934 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5130 0.6717 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2956 -1.1156 2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 -0.6729 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 11 1 0 + 6 1 1 0 + 1 12 1 0 + 2 13 1 0 + 3 14 1 0 + 5 15 1 0 + 6 16 1 0 + 7 17 1 0 + 10 18 1 0 + 11 19 1 0 + 11 20 1 0 +M END diff --git a/structures_3d/ZGUNAGUHMKGQNY-UHFFFAOYSA-N.xyz b/structures_3d/ZGUNAGUHMKGQNY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4cfd0c7c78f45b40db41012742e10e450289a4a1 --- /dev/null +++ b/structures_3d/ZGUNAGUHMKGQNY-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 2.803413 0.615317 -0.152287 +C 2.398807 -0.638521 -0.605888 +C 1.068327 -1.038982 -0.464893 +C 0.125418 -0.188797 0.134381 +C 0.548529 1.073706 0.582914 +C 1.879009 1.471489 0.441808 +C -1.321330 -0.625048 0.271985 +C -2.272694 0.098205 -0.701643 +O -3.404427 0.493339 -0.452165 +O -1.803291 0.194720 -1.964244 +N -1.784430 -0.448229 1.666532 +H 3.838898 0.925953 -0.262577 +H 3.119673 -1.304623 -1.072755 +H 0.772658 -2.018731 -0.833040 +H -0.162207 1.750876 1.053959 +H 2.192253 2.449527 0.797318 +H -1.411221 -1.693406 0.037667 +H -2.512974 0.671702 -2.441880 +H -1.295632 -1.115560 2.258676 +H -2.778781 -0.672937 1.706132 diff --git a/structures_3d/ZGWZFOFXNBTXDK-UHFFFAOYSA-N.pdb b/structures_3d/ZGWZFOFXNBTXDK-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..673c45e133d55eac48d6418338a1098d446cd29f --- /dev/null +++ b/structures_3d/ZGWZFOFXNBTXDK-UHFFFAOYSA-N.pdb @@ -0,0 +1,40 @@ +HETATM 1 O1 UNL 1 4.766 -1.255 -1.185 1.00 0.00 O +HETATM 2 C1 UNL 1 4.569 -0.217 -0.567 1.00 0.00 C +HETATM 3 C2 UNL 1 3.212 0.230 -0.199 1.00 0.00 C +HETATM 4 C3 UNL 1 2.098 -0.533 -0.554 1.00 0.00 C +HETATM 5 C4 UNL 1 0.809 -0.109 -0.206 1.00 0.00 C +HETATM 6 C5 UNL 1 0.635 1.082 0.500 1.00 0.00 C +HETATM 7 C6 UNL 1 1.763 1.842 0.852 1.00 0.00 C +HETATM 8 C7 UNL 1 3.049 1.422 0.506 1.00 0.00 C +HETATM 9 S1 UNL 1 -0.955 1.692 0.980 1.00 0.00 S +HETATM 10 C8 UNL 1 -2.002 0.424 0.327 1.00 0.00 C +HETATM 11 C9 UNL 1 -3.387 0.553 0.512 1.00 0.00 C +HETATM 12 C10 UNL 1 -4.269 -0.412 0.021 1.00 0.00 C +HETATM 13 C11 UNL 1 -3.773 -1.518 -0.660 1.00 0.00 C +HETATM 14 C12 UNL 1 -2.398 -1.653 -0.848 1.00 0.00 C +HETATM 15 C13 UNL 1 -1.509 -0.687 -0.357 1.00 0.00 C +HETATM 16 O2 UNL 1 -0.190 -0.955 -0.618 1.00 0.00 O +HETATM 17 H1 UNL 1 5.404 0.433 -0.255 1.00 0.00 H +HETATM 18 H2 UNL 1 2.229 -1.463 -1.105 1.00 0.00 H +HETATM 19 H3 UNL 1 1.644 2.774 1.403 1.00 0.00 H +HETATM 20 H4 UNL 1 3.904 2.029 0.791 1.00 0.00 H +HETATM 21 H5 UNL 1 -3.792 1.413 1.043 1.00 0.00 H +HETATM 22 H6 UNL 1 -5.339 -0.298 0.172 1.00 0.00 H +HETATM 23 H7 UNL 1 -4.453 -2.273 -1.046 1.00 0.00 H +HETATM 24 H8 UNL 1 -2.013 -2.519 -1.382 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 3 17 +CONECT 3 4 4 8 +CONECT 4 5 18 +CONECT 5 6 6 16 +CONECT 6 7 9 +CONECT 7 8 8 19 +CONECT 8 20 +CONECT 9 10 +CONECT 10 11 11 15 +CONECT 11 12 21 +CONECT 12 13 13 22 +CONECT 13 14 23 +CONECT 14 15 15 24 +CONECT 15 16 +END diff --git a/structures_3d/ZGWZFOFXNBTXDK-UHFFFAOYSA-N.sdf b/structures_3d/ZGWZFOFXNBTXDK-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7f887a46a681e90b4fbe65118b8c4901cab10c2e --- /dev/null +++ b/structures_3d/ZGWZFOFXNBTXDK-UHFFFAOYSA-N.sdf @@ -0,0 +1,55 @@ + + RDKit 3D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 4.7665 -1.2553 -1.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5692 -0.2173 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2115 0.2304 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0979 -0.5333 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8086 -0.1093 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6355 1.0821 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7628 1.8423 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0493 1.4216 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9549 1.6919 0.9803 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0024 0.4237 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3873 0.5535 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2690 -0.4117 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7734 -1.5177 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3985 -1.6534 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5095 -0.6869 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1896 -0.9551 -0.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4043 0.4325 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2287 -1.4634 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6437 2.7742 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 2.0290 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7924 1.4125 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3394 -0.2977 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4532 -2.2734 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0127 -2.5192 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 8 3 1 0 + 16 5 1 0 + 15 10 1 0 + 2 17 1 0 + 4 18 1 0 + 7 19 1 0 + 8 20 1 0 + 11 21 1 0 + 12 22 1 0 + 13 23 1 0 + 14 24 1 0 +M END diff --git a/structures_3d/ZGWZFOFXNBTXDK-UHFFFAOYSA-N.xyz b/structures_3d/ZGWZFOFXNBTXDK-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..be50ba9190758f74039360450637365f0dfb3ef3 --- /dev/null +++ b/structures_3d/ZGWZFOFXNBTXDK-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +O 4.766463 -1.255301 -1.185188 +C 4.569220 -0.217311 -0.566618 +C 3.211528 0.230371 -0.198921 +C 2.097895 -0.533307 -0.554220 +C 0.808576 -0.109274 -0.205681 +C 0.635456 1.082120 0.500080 +C 1.762786 1.842334 0.852274 +C 3.049251 1.421592 0.505880 +S -0.954886 1.691885 0.980340 +C -2.002369 0.423668 0.326763 +C -3.387345 0.553452 0.511975 +C -4.268956 -0.411717 0.021248 +C -3.773371 -1.517732 -0.660489 +C -2.398470 -1.653376 -0.848296 +C -1.509471 -0.686871 -0.357383 +O -0.189589 -0.955142 -0.617866 +H 5.404273 0.432524 -0.255368 +H 2.228736 -1.463379 -1.104854 +H 1.643710 2.774181 1.402972 +H 3.904329 2.029048 0.790922 +H -3.792437 1.412535 1.043108 +H -5.339439 -0.297667 0.172371 +H -4.453174 -2.273433 -1.045544 +H -2.012717 -2.519200 -1.381812 diff --git a/structures_3d/ZJEOBPGPKVKVEZ-UHFFFAOYSA-N.pdb b/structures_3d/ZJEOBPGPKVKVEZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b097360e810061791f79587202d9d2076d7ca0b7 --- /dev/null +++ b/structures_3d/ZJEOBPGPKVKVEZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,51 @@ +HETATM 1 C1 UNL 1 -4.950 0.295 -0.069 1.00 0.00 C +HETATM 2 N1 UNL 1 -3.476 0.206 -0.010 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -2.747 1.335 0.138 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.348 1.291 0.188 1.00 0.00 C +HETATM 5 C4 UNL 1 -0.709 0.042 0.077 1.00 0.00 C +HETATM 6 C5 UNL 1 0.709 -0.043 0.124 1.00 0.00 C +HETATM 7 C6 UNL 1 1.483 1.122 0.283 1.00 0.00 C +HETATM 8 C7 UNL 1 2.877 1.000 0.326 1.00 0.00 C +HETATM 9 N2 UNL 1 3.475 -0.208 0.223 1.00 0.00 N1+ +HETATM 10 C8 UNL 1 4.950 -0.295 0.262 1.00 0.00 C +HETATM 11 C9 UNL 1 2.747 -1.336 0.061 1.00 0.00 C +HETATM 12 C10 UNL 1 1.348 -1.291 0.010 1.00 0.00 C +HETATM 13 C11 UNL 1 0.564 -2.445 -0.152 1.00 0.00 C +HETATM 14 C12 UNL 1 -0.832 -2.361 -0.199 1.00 0.00 C +HETATM 15 C13 UNL 1 -1.483 -1.123 -0.085 1.00 0.00 C +HETATM 16 C14 UNL 1 -2.877 -1.001 -0.127 1.00 0.00 C +HETATM 17 C15 UNL 1 0.832 2.362 0.392 1.00 0.00 C +HETATM 18 C16 UNL 1 -0.564 2.445 0.345 1.00 0.00 C +HETATM 19 H1 UNL 1 -5.281 1.147 0.530 1.00 0.00 H +HETATM 20 H2 UNL 1 -5.380 -0.623 0.340 1.00 0.00 H +HETATM 21 H3 UNL 1 -5.226 0.423 -1.118 1.00 0.00 H +HETATM 22 H4 UNL 1 -3.297 2.271 0.212 1.00 0.00 H +HETATM 23 H5 UNL 1 3.528 1.864 0.441 1.00 0.00 H +HETATM 24 H6 UNL 1 5.241 -1.260 0.684 1.00 0.00 H +HETATM 25 H7 UNL 1 5.310 -0.192 -0.764 1.00 0.00 H +HETATM 26 H8 UNL 1 5.338 0.508 0.895 1.00 0.00 H +HETATM 27 H9 UNL 1 3.297 -2.270 -0.027 1.00 0.00 H +HETATM 28 H10 UNL 1 1.028 -3.428 -0.245 1.00 0.00 H +HETATM 29 H11 UNL 1 -1.402 -3.284 -0.326 1.00 0.00 H +HETATM 30 H12 UNL 1 -3.528 -1.863 -0.256 1.00 0.00 H +HETATM 31 H13 UNL 1 1.402 3.284 0.515 1.00 0.00 H +HETATM 32 H14 UNL 1 -1.028 3.429 0.434 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 3 16 +CONECT 3 4 22 +CONECT 4 5 5 18 +CONECT 5 6 15 +CONECT 6 7 7 12 +CONECT 7 8 17 +CONECT 8 9 9 23 +CONECT 9 10 11 +CONECT 10 24 25 26 +CONECT 11 12 12 27 +CONECT 12 13 +CONECT 13 14 14 28 +CONECT 14 15 29 +CONECT 15 16 16 +CONECT 16 30 +CONECT 17 18 18 31 +CONECT 18 32 +END diff --git a/structures_3d/ZJEOBPGPKVKVEZ-UHFFFAOYSA-N.sdf b/structures_3d/ZJEOBPGPKVKVEZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5299b5df19472f50dee9787fe3ab53b62408070d --- /dev/null +++ b/structures_3d/ZJEOBPGPKVKVEZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,73 @@ + + RDKit 3D + + 32 35 0 0 0 0 0 0 0 0999 V2000 + -4.9498 0.2946 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4761 0.2060 -0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7471 1.3355 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3482 1.2907 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 0.0418 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7087 -0.0426 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4826 1.1220 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8772 1.0004 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4753 -0.2082 0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9498 -0.2946 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7469 -1.3360 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3480 -1.2912 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5643 -2.4447 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8324 -2.3615 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4828 -1.1225 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8774 -1.0009 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8324 2.3616 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5642 2.4448 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2814 1.1468 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3796 -0.6234 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2263 0.4227 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2971 2.2706 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5282 1.8639 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2405 -1.2601 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3096 -0.1922 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3379 0.5079 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2975 -2.2697 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0277 -3.4283 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4020 -3.2835 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5278 -1.8629 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4022 3.2841 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0275 3.4288 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 7 17 1 0 + 17 18 2 0 + 16 2 1 0 + 18 4 1 0 + 15 5 1 0 + 12 6 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 3 22 1 0 + 8 23 1 0 + 10 24 1 0 + 10 25 1 0 + 10 26 1 0 + 11 27 1 0 + 13 28 1 0 + 14 29 1 0 + 16 30 1 0 + 17 31 1 0 + 18 32 1 0 +M CHG 2 2 1 9 1 +M END diff --git a/structures_3d/ZJEOBPGPKVKVEZ-UHFFFAOYSA-N.xyz b/structures_3d/ZJEOBPGPKVKVEZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8cb0ad5e1d07ebc7b140a4b0ead24ba2bce51cee --- /dev/null +++ b/structures_3d/ZJEOBPGPKVKVEZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,34 @@ +32 + +C -4.949761 0.294647 -0.069042 +N -3.476091 0.206038 -0.009848 +C -2.747093 1.335485 0.137547 +C -1.348163 1.290699 0.188459 +C -0.708955 0.041816 0.076993 +C 0.708654 -0.042650 0.124454 +C 1.482611 1.122033 0.283240 +C 2.877223 1.000358 0.325863 +N 3.475327 -0.208157 0.222875 +C 4.949784 -0.294581 0.262433 +C 2.746894 -1.336038 0.061375 +C 1.347980 -1.291208 0.010064 +C 0.564270 -2.444705 -0.152230 +C -0.832379 -2.361491 -0.198982 +C -1.482795 -1.122543 -0.084700 +C -2.877424 -1.000916 -0.126901 +C 0.832424 2.361613 0.391832 +C -0.564225 2.444829 0.345065 +H -5.281414 1.146844 0.529619 +H -5.379587 -0.623416 0.339705 +H -5.226322 0.422691 -1.118382 +H -3.297135 2.270620 0.212306 +H 3.528182 1.863869 0.440856 +H 5.240540 -1.260066 0.684261 +H 5.309568 -0.192151 -0.764247 +H 5.337861 0.507899 0.894967 +H 3.297485 -2.269652 -0.027096 +H 1.027726 -3.428302 -0.244615 +H -1.402035 -3.283532 -0.325949 +H -3.527836 -1.862913 -0.255538 +H 1.402224 3.284053 0.515209 +H -1.027536 3.428826 0.433848 diff --git a/structures_3d/ZJLORAAXDAJLDC-UHFFFAOYSA-N.pdb b/structures_3d/ZJLORAAXDAJLDC-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..97077b7b527a0337f7aba93833575d5cf7bd4f73 --- /dev/null +++ b/structures_3d/ZJLORAAXDAJLDC-UHFFFAOYSA-N.pdb @@ -0,0 +1,77 @@ +HETATM 1 C1 UNL 1 5.066 0.849 0.313 1.00 0.00 C +HETATM 2 C2 UNL 1 4.298 -0.327 -0.285 1.00 0.00 C +HETATM 3 C3 UNL 1 2.870 0.043 -0.739 1.00 0.00 C +HETATM 4 C4 UNL 1 1.924 0.487 0.389 1.00 0.00 C +HETATM 5 C5 UNL 1 1.905 2.014 0.520 1.00 0.00 C +HETATM 6 O1 UNL 1 1.368 2.802 -0.245 1.00 0.00 O +HETATM 7 O2 UNL 1 2.556 2.469 1.608 1.00 0.00 O +HETATM 8 N1 UNL 1 0.557 0.054 0.076 1.00 0.00 N +HETATM 9 C6 UNL 1 -0.383 -0.116 1.066 1.00 0.00 C +HETATM 10 O3 UNL 1 -0.131 0.071 2.258 1.00 0.00 O +HETATM 11 C7 UNL 1 -1.791 -0.540 0.589 1.00 0.00 C +HETATM 12 C8 UNL 1 -2.594 0.659 0.068 1.00 0.00 C +HETATM 13 C9 UNL 1 -2.211 1.083 -1.330 1.00 0.00 C +HETATM 14 C10 UNL 1 -1.558 2.303 -1.550 1.00 0.00 C +HETATM 15 C11 UNL 1 -1.165 2.678 -2.836 1.00 0.00 C +HETATM 16 C12 UNL 1 -1.439 1.836 -3.908 1.00 0.00 C +HETATM 17 C13 UNL 1 -2.100 0.630 -3.713 1.00 0.00 C +HETATM 18 C14 UNL 1 -2.488 0.253 -2.427 1.00 0.00 C +HETATM 19 O4 UNL 1 -1.069 2.162 -5.179 1.00 0.00 O +HETATM 20 N2 UNL 1 -2.452 -1.117 1.765 1.00 0.00 N +HETATM 21 C15 UNL 1 -2.407 -2.482 1.983 1.00 0.00 C +HETATM 22 O5 UNL 1 -2.102 -3.288 1.108 1.00 0.00 O +HETATM 23 C16 UNL 1 -2.818 -2.922 3.402 1.00 0.00 C +HETATM 24 N3 UNL 1 -2.154 -2.095 4.429 1.00 0.00 N +HETATM 25 C17 UNL 1 -4.330 -2.844 3.568 1.00 0.00 C +HETATM 26 C18 UNL 1 5.079 -0.896 -1.474 1.00 0.00 C +HETATM 27 H1 UNL 1 5.031 1.725 -0.343 1.00 0.00 H +HETATM 28 H2 UNL 1 4.660 1.127 1.288 1.00 0.00 H +HETATM 29 H3 UNL 1 6.118 0.588 0.474 1.00 0.00 H +HETATM 30 H4 UNL 1 4.232 -1.116 0.475 1.00 0.00 H +HETATM 31 H5 UNL 1 2.921 0.815 -1.519 1.00 0.00 H +HETATM 32 H6 UNL 1 2.445 -0.846 -1.225 1.00 0.00 H +HETATM 33 H7 UNL 1 2.207 0.039 1.349 1.00 0.00 H +HETATM 34 H8 UNL 1 2.423 3.439 1.588 1.00 0.00 H +HETATM 35 H9 UNL 1 0.228 0.207 -0.873 1.00 0.00 H +HETATM 36 H10 UNL 1 -1.678 -1.314 -0.178 1.00 0.00 H +HETATM 37 H11 UNL 1 -3.665 0.415 0.057 1.00 0.00 H +HETATM 38 H12 UNL 1 -2.492 1.508 0.758 1.00 0.00 H +HETATM 39 H13 UNL 1 -1.330 2.969 -0.719 1.00 0.00 H +HETATM 40 H14 UNL 1 -0.646 3.622 -2.975 1.00 0.00 H +HETATM 41 H15 UNL 1 -2.313 -0.015 -4.561 1.00 0.00 H +HETATM 42 H16 UNL 1 -3.007 -0.694 -2.289 1.00 0.00 H +HETATM 43 H17 UNL 1 -0.633 3.030 -5.160 1.00 0.00 H +HETATM 44 H18 UNL 1 -2.361 -0.560 2.607 1.00 0.00 H +HETATM 45 H19 UNL 1 -2.482 -3.957 3.535 1.00 0.00 H +HETATM 46 H20 UNL 1 -2.587 -1.180 4.512 1.00 0.00 H +HETATM 47 H21 UNL 1 -1.173 -1.954 4.176 1.00 0.00 H +HETATM 48 H22 UNL 1 -4.637 -3.213 4.553 1.00 0.00 H +HETATM 49 H23 UNL 1 -4.833 -3.452 2.809 1.00 0.00 H +HETATM 50 H24 UNL 1 -4.699 -1.817 3.459 1.00 0.00 H +HETATM 51 H25 UNL 1 5.177 -0.156 -2.275 1.00 0.00 H +HETATM 52 H26 UNL 1 6.086 -1.204 -1.169 1.00 0.00 H +HETATM 53 H27 UNL 1 4.575 -1.778 -1.885 1.00 0.00 H +CONECT 1 2 27 28 29 +CONECT 2 3 26 30 +CONECT 3 4 31 32 +CONECT 4 5 8 33 +CONECT 5 6 6 7 +CONECT 7 34 +CONECT 8 9 35 +CONECT 9 10 10 11 +CONECT 11 12 20 36 +CONECT 12 13 37 38 +CONECT 13 14 18 18 +CONECT 14 15 15 39 +CONECT 15 16 40 +CONECT 16 17 17 19 +CONECT 17 18 41 +CONECT 18 42 +CONECT 19 43 +CONECT 20 21 44 +CONECT 21 22 22 23 +CONECT 23 24 25 45 +CONECT 24 46 47 +CONECT 25 48 49 50 +CONECT 26 51 52 53 +END diff --git a/structures_3d/ZJLORAAXDAJLDC-UHFFFAOYSA-N.sdf b/structures_3d/ZJLORAAXDAJLDC-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a9daff40a8d745a4b8c1cc0a92b53699c14fe5b5 --- /dev/null +++ b/structures_3d/ZJLORAAXDAJLDC-UHFFFAOYSA-N.sdf @@ -0,0 +1,111 @@ + + RDKit 3D + + 53 53 0 0 0 0 0 0 0 0999 V2000 + 5.0663 0.8488 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2980 -0.3272 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8703 0.0434 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9240 0.4874 0.3894 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9046 2.0141 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3676 2.8024 -0.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5560 2.4692 1.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5566 0.0539 0.0757 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3834 -0.1156 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1312 0.0712 2.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7914 -0.5403 0.5893 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.5937 0.6594 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2112 1.0829 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5579 2.3032 -1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1654 2.6782 -2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4389 1.8364 -3.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0997 0.6301 -3.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4877 0.2529 -2.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0692 2.1619 -5.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4515 -1.1174 1.7655 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4074 -2.4816 1.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1015 -3.2879 1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8183 -2.9219 3.4024 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1537 -2.0948 4.4289 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3296 -2.8436 3.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0790 -0.8962 -1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0314 1.7250 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6603 1.1273 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1185 0.5882 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2316 -1.1164 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9208 0.8148 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4453 -0.8458 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2071 0.0393 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4231 3.4395 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2279 0.2071 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6783 -1.3136 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6645 0.4155 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4921 1.5080 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3299 2.9686 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6460 3.6216 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3133 -0.0152 -4.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0072 -0.6941 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6333 3.0303 -5.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3607 -0.5598 2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4817 -3.9566 3.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5866 -1.1798 4.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1734 -1.9538 4.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6366 -3.2128 4.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8326 -3.4522 2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6989 -1.8170 3.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1770 -0.1557 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0859 -1.2035 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5754 -1.7776 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 16 19 1 0 + 11 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 23 25 1 0 + 2 26 1 0 + 18 13 2 0 + 1 27 1 0 + 1 28 1 0 + 1 29 1 0 + 2 30 1 0 + 3 31 1 0 + 3 32 1 0 + 4 33 1 1 + 7 34 1 0 + 8 35 1 0 + 11 36 1 6 + 12 37 1 0 + 12 38 1 0 + 14 39 1 0 + 15 40 1 0 + 17 41 1 0 + 18 42 1 0 + 19 43 1 0 + 20 44 1 0 + 23 45 1 1 + 24 46 1 0 + 24 47 1 0 + 25 48 1 0 + 25 49 1 0 + 25 50 1 0 + 26 51 1 0 + 26 52 1 0 + 26 53 1 0 +M END diff --git a/structures_3d/ZJLORAAXDAJLDC-UHFFFAOYSA-N.xyz b/structures_3d/ZJLORAAXDAJLDC-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f51b53841c4e924f29826cdf4642e4f3abca4b59 --- /dev/null +++ b/structures_3d/ZJLORAAXDAJLDC-UHFFFAOYSA-N.xyz @@ -0,0 +1,55 @@ +53 + +C 5.066320 0.848774 0.313245 +C 4.298017 -0.327228 -0.284865 +C 2.870293 0.043449 -0.738681 +C 1.924025 0.487409 0.389369 +C 1.904602 2.014146 0.520399 +O 1.367615 2.802374 -0.245335 +O 2.556005 2.469155 1.608353 +N 0.556564 0.053863 0.075670 +C -0.383404 -0.115628 1.066197 +O -0.131172 0.071171 2.258145 +C -1.791355 -0.540273 0.589297 +C -2.593720 0.659376 0.068362 +C -2.211191 1.082877 -1.330057 +C -1.557894 2.303241 -1.549668 +C -1.165442 2.678177 -2.836110 +C -1.438937 1.836445 -3.907782 +C -2.099734 0.630116 -3.712886 +C -2.487729 0.252922 -2.426553 +O -1.069235 2.161872 -5.178606 +N -2.451506 -1.117396 1.765468 +C -2.407374 -2.481566 1.982871 +O -2.101527 -3.287876 1.108366 +C -2.818272 -2.921852 3.402400 +N -2.153724 -2.094792 4.428922 +C -4.329623 -2.843611 3.567837 +C 5.079050 -0.896222 -1.473754 +H 5.031357 1.725025 -0.343070 +H 4.660330 1.127333 1.288165 +H 6.118481 0.588242 0.474337 +H 4.231628 -1.116426 0.475441 +H 2.920813 0.814771 -1.519378 +H 2.445348 -0.845834 -1.224693 +H 2.207122 0.039322 1.348775 +H 2.423133 3.439451 1.588457 +H 0.227921 0.207067 -0.873049 +H -1.678313 -1.313597 -0.178335 +H -3.664516 0.415454 0.057383 +H -2.492094 1.508008 0.757603 +H -1.329921 2.968629 -0.718637 +H -0.645953 3.621583 -2.974964 +H -2.313273 -0.015226 -4.560775 +H -3.007191 -0.694145 -2.289400 +H -0.633328 3.030274 -5.159566 +H -2.360718 -0.559825 2.606799 +H -2.481742 -3.956600 3.534727 +H -2.586587 -1.179846 4.511937 +H -1.173379 -1.953839 4.175778 +H -4.636585 -3.212830 4.552905 +H -4.832563 -3.452155 2.808781 +H -4.698868 -1.816980 3.459411 +H 5.177005 -0.155684 -2.275492 +H 6.085859 -1.203507 -1.168553 +H 4.575385 -1.777590 -1.884947 diff --git a/structures_3d/ZJTJUVIJVLLGSP-UHFFFAOYSA-N.pdb b/structures_3d/ZJTJUVIJVLLGSP-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..333ccf63775b49d523c13b234c4581a7f77b88de --- /dev/null +++ b/structures_3d/ZJTJUVIJVLLGSP-UHFFFAOYSA-N.pdb @@ -0,0 +1,44 @@ +HETATM 1 C1 UNL 1 -3.674 -1.146 1.048 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.421 -0.450 0.592 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.192 -1.125 0.668 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.002 -0.537 0.262 1.00 0.00 C +HETATM 5 C5 UNL 1 -0.026 0.788 -0.245 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.242 1.455 -0.320 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.447 0.860 0.090 1.00 0.00 C +HETATM 8 C8 UNL 1 -3.729 1.639 -0.018 1.00 0.00 C +HETATM 9 N1 UNL 1 1.101 1.412 -0.655 1.00 0.00 N +HETATM 10 C9 UNL 1 2.244 0.705 -0.554 1.00 0.00 C +HETATM 11 C10 UNL 1 2.262 -0.588 -0.058 1.00 0.00 C +HETATM 12 N2 UNL 1 1.146 -1.233 0.359 1.00 0.00 N +HETATM 13 C11 UNL 1 3.569 -1.280 0.013 1.00 0.00 C +HETATM 14 O1 UNL 1 3.698 -2.423 0.435 1.00 0.00 O +HETATM 15 N3 UNL 1 4.656 -0.556 -0.429 1.00 0.00 N +HETATM 16 C12 UNL 1 4.633 0.720 -0.918 1.00 0.00 C +HETATM 17 O2 UNL 1 5.654 1.288 -1.290 1.00 0.00 O +HETATM 18 N4 UNL 1 3.416 1.323 -0.968 1.00 0.00 N +HETATM 19 H1 UNL 1 -4.385 -1.231 0.220 1.00 0.00 H +HETATM 20 H2 UNL 1 -4.137 -0.594 1.872 1.00 0.00 H +HETATM 21 H3 UNL 1 -3.464 -2.159 1.407 1.00 0.00 H +HETATM 22 H4 UNL 1 -1.153 -2.142 1.054 1.00 0.00 H +HETATM 23 H5 UNL 1 -1.245 2.471 -0.712 1.00 0.00 H +HETATM 24 H6 UNL 1 -3.559 2.639 -0.429 1.00 0.00 H +HETATM 25 H7 UNL 1 -4.431 1.125 -0.682 1.00 0.00 H +HETATM 26 H8 UNL 1 -4.183 1.762 0.970 1.00 0.00 H +HETATM 27 H9 UNL 1 5.556 -1.013 -0.388 1.00 0.00 H +HETATM 28 H10 UNL 1 3.356 2.267 -1.323 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 7 7 +CONECT 3 4 4 22 +CONECT 4 5 12 +CONECT 5 6 6 9 +CONECT 6 7 23 +CONECT 7 8 +CONECT 8 24 25 26 +CONECT 9 10 10 +CONECT 10 11 18 +CONECT 11 12 12 13 +CONECT 13 14 14 15 +CONECT 15 16 27 +CONECT 16 17 17 18 +CONECT 18 28 +END diff --git a/structures_3d/ZJTJUVIJVLLGSP-UHFFFAOYSA-N.sdf b/structures_3d/ZJTJUVIJVLLGSP-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d3ae00f747b17bb5d0150067ced54b83463d7e6d --- /dev/null +++ b/structures_3d/ZJTJUVIJVLLGSP-UHFFFAOYSA-N.sdf @@ -0,0 +1,63 @@ + + RDKit 3D + + 28 30 0 0 0 0 0 0 0 0999 V2000 + -3.6742 -1.1460 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4211 -0.4503 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1920 -1.1250 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0020 -0.5366 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0263 0.7881 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2420 1.4549 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4465 0.8602 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7291 1.6387 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1007 1.4116 -0.6548 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2439 0.7052 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2619 -0.5878 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1460 -1.2330 0.3585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5690 -1.2795 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6979 -2.4232 0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6563 -0.5559 -0.4292 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6334 0.7202 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6541 1.2880 -1.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4161 1.3233 -0.9681 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3848 -1.2311 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1370 -0.5938 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4639 -2.1591 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1531 -2.1425 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2454 2.4708 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5589 2.6393 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4312 1.1246 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1834 1.7619 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5559 -1.0128 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3557 2.2673 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 5 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 7 2 2 0 + 12 4 1 0 + 18 10 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 3 22 1 0 + 6 23 1 0 + 8 24 1 0 + 8 25 1 0 + 8 26 1 0 + 15 27 1 0 + 18 28 1 0 +M END diff --git a/structures_3d/ZJTJUVIJVLLGSP-UHFFFAOYSA-N.xyz b/structures_3d/ZJTJUVIJVLLGSP-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8d6a71ccfbefb4a6f21fab3ddf8622482a03cdf9 --- /dev/null +++ b/structures_3d/ZJTJUVIJVLLGSP-UHFFFAOYSA-N.xyz @@ -0,0 +1,30 @@ +28 + +C -3.674216 -1.146023 1.048008 +C -2.421058 -0.450274 0.591648 +C -1.191994 -1.125033 0.667575 +C -0.001972 -0.536559 0.262069 +C -0.026267 0.788089 -0.245268 +C -1.241983 1.454912 -0.320134 +C -2.446548 0.860151 0.089981 +C -3.729132 1.638697 -0.017951 +N 1.100657 1.411613 -0.654831 +C 2.243908 0.705204 -0.553823 +C 2.261920 -0.587807 -0.057747 +N 1.145958 -1.233021 0.358538 +C 3.569043 -1.279538 0.013020 +O 3.697910 -2.423176 0.434850 +N 4.656275 -0.555885 -0.429214 +C 4.633427 0.720170 -0.918022 +O 5.654088 1.288001 -1.290158 +N 3.416132 1.323330 -0.968098 +H -4.384838 -1.231069 0.219853 +H -4.136992 -0.593801 1.871988 +H -3.463940 -2.159061 1.407214 +H -1.153109 -2.142454 1.054210 +H -1.245382 2.470848 -0.711519 +H -3.558896 2.639286 -0.429437 +H -4.431187 1.124566 -0.681912 +H -4.183380 1.761852 0.970253 +H 5.555902 -1.012763 -0.387915 +H 3.355673 2.267330 -1.323175 diff --git a/structures_3d/ZJUGSKJHHWASAF-UHFFFAOYSA-N.pdb b/structures_3d/ZJUGSKJHHWASAF-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9aff1987ff7fa51ea3645bd0b8727476b1a4d1c4 --- /dev/null +++ b/structures_3d/ZJUGSKJHHWASAF-UHFFFAOYSA-N.pdb @@ -0,0 +1,30 @@ +HETATM 1 N1 UNL 1 2.364 -0.136 0.118 1.00 0.00 N1+ +HETATM 2 C1 UNL 1 0.967 0.145 -0.307 1.00 0.00 C +HETATM 3 C2 UNL 1 0.232 -1.180 -0.498 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.240 -0.946 -0.832 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.921 -0.064 0.212 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.175 1.254 0.412 1.00 0.00 C +HETATM 7 C6 UNL 1 0.297 1.024 0.747 1.00 0.00 C +HETATM 8 CL1 UNL 1 0.000 0.000 0.000 1.00 0.00 CL1- +HETATM 9 H1 UNL 1 2.860 -0.708 -0.579 1.00 0.00 H +HETATM 10 H2 UNL 1 2.398 -0.643 1.013 1.00 0.00 H +HETATM 11 H3 UNL 1 2.902 0.733 0.235 1.00 0.00 H +HETATM 12 H4 UNL 1 1.040 0.682 -1.260 1.00 0.00 H +HETATM 13 H5 UNL 1 0.302 -1.788 0.413 1.00 0.00 H +HETATM 14 H6 UNL 1 0.700 -1.760 -1.303 1.00 0.00 H +HETATM 15 H7 UNL 1 -1.320 -0.472 -1.818 1.00 0.00 H +HETATM 16 H8 UNL 1 -1.761 -1.908 -0.897 1.00 0.00 H +HETATM 17 H9 UNL 1 -2.953 0.140 -0.093 1.00 0.00 H +HETATM 18 H10 UNL 1 -1.970 -0.602 1.167 1.00 0.00 H +HETATM 19 H11 UNL 1 -1.251 1.858 -0.501 1.00 0.00 H +HETATM 20 H12 UNL 1 -1.651 1.829 1.215 1.00 0.00 H +HETATM 21 H13 UNL 1 0.371 0.553 1.736 1.00 0.00 H +HETATM 22 H14 UNL 1 0.811 1.990 0.817 1.00 0.00 H +CONECT 1 2 9 10 11 +CONECT 2 3 7 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 19 20 +CONECT 7 21 22 +END diff --git a/structures_3d/ZJUGSKJHHWASAF-UHFFFAOYSA-N.sdf b/structures_3d/ZJUGSKJHHWASAF-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3624f06107b01d96feeba2cdf29ec10d222b71dd --- /dev/null +++ b/structures_3d/ZJUGSKJHHWASAF-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 22 21 0 0 0 0 0 0 0 0999 V2000 + 2.3636 -0.1362 0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9666 0.1451 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2320 -1.1799 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2402 -0.9462 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9205 -0.0635 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1754 1.2543 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2969 1.0237 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8597 -0.7079 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3980 -0.6430 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9021 0.7325 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0401 0.6816 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3016 -1.7875 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7001 -1.7601 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3199 -0.4719 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7608 -1.9083 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9529 0.1398 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9700 -0.6017 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2513 1.8579 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6508 1.8286 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3705 0.5527 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8106 1.9900 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 2 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 +M CHG 2 1 1 8 -1 +M END diff --git a/structures_3d/ZJUGSKJHHWASAF-UHFFFAOYSA-N.xyz b/structures_3d/ZJUGSKJHHWASAF-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9fc9a46734c7ab797f69063d39a7b8c7f04258a6 --- /dev/null +++ b/structures_3d/ZJUGSKJHHWASAF-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +N 2.363569 -0.136219 0.117870 +C 0.966552 0.145133 -0.307107 +C 0.232043 -1.179919 -0.498405 +C -1.240214 -0.946223 -0.831576 +C -1.920502 -0.063538 0.212445 +C -1.175421 1.254346 0.412298 +C 0.296925 1.023713 0.747199 +Cl 0.000000 0.000000 0.000000 +H 2.859698 -0.707947 -0.578927 +H 2.398021 -0.643048 1.012719 +H 2.902109 0.732532 0.235307 +H 1.040053 0.681646 -1.260093 +H 0.301635 -1.787511 0.413309 +H 0.700146 -1.760137 -1.302607 +H -1.319896 -0.471867 -1.817507 +H -1.760789 -1.908277 -0.896779 +H -2.952929 0.139761 -0.093438 +H -1.970042 -0.601697 1.167097 +H -1.251300 1.857891 -0.500609 +H -1.650763 1.828578 1.215483 +H 0.370542 0.552742 1.736139 +H 0.810564 1.990041 0.817183 diff --git a/structures_3d/ZKHQWZAMYRWXGA-KQYNXXCUSA-N.pdb b/structures_3d/ZKHQWZAMYRWXGA-KQYNXXCUSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..88b6a2201f84e35d70bdb879df15f506a614dabf --- /dev/null +++ b/structures_3d/ZKHQWZAMYRWXGA-KQYNXXCUSA-N.pdb @@ -0,0 +1,75 @@ +HETATM 1 P1 UNL 1 2.451 1.010 -0.269 1.00 0.00 P +HETATM 2 O1 UNL 1 2.474 -0.053 -1.467 1.00 0.00 O +HETATM 3 O2 UNL 1 1.966 2.369 -0.652 1.00 0.00 O +HETATM 4 O3 UNL 1 3.957 0.975 0.241 1.00 0.00 O +HETATM 5 P2 UNL 1 4.462 2.178 1.155 1.00 0.00 P +HETATM 6 O4 UNL 1 3.605 2.477 2.340 1.00 0.00 O +HETATM 7 O5 UNL 1 4.569 3.408 0.138 1.00 0.00 O +HETATM 8 O6 UNL 1 5.976 1.849 1.504 1.00 0.00 O +HETATM 9 P3 UNL 1 6.987 1.059 0.587 1.00 0.00 P +HETATM 10 O7 UNL 1 6.928 1.260 -0.885 1.00 0.00 O +HETATM 11 O8 UNL 1 6.801 -0.477 0.989 1.00 0.00 O +HETATM 12 O9 UNL 1 8.409 1.337 1.257 1.00 0.00 O +HETATM 13 O10 UNL 1 1.608 0.223 0.843 1.00 0.00 O +HETATM 14 C1 UNL 1 0.202 0.417 0.825 1.00 0.00 C +HETATM 15 C2 UNL 1 -0.484 -0.611 1.727 1.00 0.00 C +HETATM 16 C3 UNL 1 -0.347 -2.044 1.206 1.00 0.00 C +HETATM 17 C4 UNL 1 -1.584 -2.202 0.337 1.00 0.00 C +HETATM 18 C5 UNL 1 -2.603 -1.409 1.160 1.00 0.00 C +HETATM 19 O11 UNL 1 -1.900 -0.314 1.774 1.00 0.00 O +HETATM 20 N1 UNL 1 -3.721 -0.886 0.404 1.00 0.00 N +HETATM 21 C6 UNL 1 -5.042 -1.108 0.696 1.00 0.00 C +HETATM 22 N2 UNL 1 -5.844 -0.535 -0.175 1.00 0.00 N +HETATM 23 C7 UNL 1 -5.002 0.119 -1.051 1.00 0.00 C +HETATM 24 C8 UNL 1 -5.243 0.918 -2.181 1.00 0.00 C +HETATM 25 N3 UNL 1 -6.518 1.228 -2.635 1.00 0.00 N +HETATM 26 N4 UNL 1 -4.184 1.393 -2.875 1.00 0.00 N +HETATM 27 C9 UNL 1 -2.943 1.098 -2.432 1.00 0.00 C +HETATM 28 N5 UNL 1 -2.589 0.344 -1.370 1.00 0.00 N +HETATM 29 C10 UNL 1 -3.674 -0.105 -0.717 1.00 0.00 C +HETATM 30 O12 UNL 1 -1.912 -3.585 0.178 1.00 0.00 O +HETATM 31 O13 UNL 1 -0.426 -2.977 2.295 1.00 0.00 O +HETATM 32 H1 UNL 1 2.946 -0.869 -1.225 1.00 0.00 H +HETATM 33 H2 UNL 1 3.688 3.777 -0.089 1.00 0.00 H +HETATM 34 H3 UNL 1 7.259 -1.045 0.339 1.00 0.00 H +HETATM 35 H4 UNL 1 8.410 1.133 2.209 1.00 0.00 H +HETATM 36 H5 UNL 1 -0.167 0.345 -0.203 1.00 0.00 H +HETATM 37 H6 UNL 1 -0.022 1.430 1.179 1.00 0.00 H +HETATM 38 H7 UNL 1 -0.089 -0.531 2.746 1.00 0.00 H +HETATM 39 H8 UNL 1 0.587 -2.247 0.675 1.00 0.00 H +HETATM 40 H9 UNL 1 -1.392 -1.773 -0.650 1.00 0.00 H +HETATM 41 H10 UNL 1 -3.017 -2.033 1.963 1.00 0.00 H +HETATM 42 H11 UNL 1 -5.364 -1.692 1.551 1.00 0.00 H +HETATM 43 H12 UNL 1 -7.240 0.604 -2.295 1.00 0.00 H +HETATM 44 H13 UNL 1 -6.532 1.496 -3.609 1.00 0.00 H +HETATM 45 H14 UNL 1 -2.124 1.518 -3.011 1.00 0.00 H +HETATM 46 H15 UNL 1 -2.613 -3.642 -0.499 1.00 0.00 H +HETATM 47 H16 UNL 1 -0.705 -3.825 1.892 1.00 0.00 H +CONECT 1 2 3 3 4 +CONECT 1 13 +CONECT 2 32 +CONECT 4 5 +CONECT 5 6 6 7 8 +CONECT 7 33 +CONECT 8 9 +CONECT 9 10 10 11 12 +CONECT 11 34 +CONECT 12 35 +CONECT 13 14 +CONECT 14 15 36 37 +CONECT 15 16 19 38 +CONECT 16 17 31 39 +CONECT 17 18 30 40 +CONECT 18 19 20 41 +CONECT 20 21 29 +CONECT 21 22 22 42 +CONECT 22 23 +CONECT 23 24 24 29 +CONECT 24 25 26 +CONECT 25 43 44 +CONECT 26 27 27 +CONECT 27 28 45 +CONECT 28 29 29 +CONECT 30 46 +CONECT 31 47 +END diff --git a/structures_3d/ZKHQWZAMYRWXGA-KQYNXXCUSA-N.sdf b/structures_3d/ZKHQWZAMYRWXGA-KQYNXXCUSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2405fcc0dddffe843f257e80b4df2edefead7181 --- /dev/null +++ b/structures_3d/ZKHQWZAMYRWXGA-KQYNXXCUSA-N.sdf @@ -0,0 +1,101 @@ + + RDKit 3D + + 47 49 0 0 0 0 0 0 0 0999 V2000 + 2.4506 1.0096 -0.2693 P 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4744 -0.0530 -1.4668 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9659 2.3688 -0.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9567 0.9745 0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4622 2.1776 1.1550 P 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6049 2.4769 2.3398 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5695 3.4081 0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9756 1.8486 1.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9869 1.0588 0.5873 P 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9279 1.2596 -0.8846 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8011 -0.4774 0.9887 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4094 1.3373 1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6078 0.2229 0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2021 0.4170 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4843 -0.6105 1.7271 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3474 -2.0439 1.2058 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5841 -2.2023 0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6034 -1.4090 1.1597 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9004 -0.3136 1.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7210 -0.8863 0.4041 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0425 -1.1081 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8443 -0.5345 -0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0015 0.1192 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2433 0.9181 -2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5175 1.2278 -2.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1839 1.3926 -2.8746 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9427 1.0982 -2.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5892 0.3439 -1.3696 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6744 -0.1046 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9118 -3.5846 0.1782 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4264 -2.9769 2.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9460 -0.8695 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6876 3.7769 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2589 -1.0451 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4101 1.1326 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1670 0.3451 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0223 1.4297 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0890 -0.5310 2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5868 -2.2467 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3923 -1.7731 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0170 -2.0328 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3638 -1.6920 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2404 0.6041 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5325 1.4964 -3.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1245 1.5178 -3.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6129 -3.6420 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7048 -3.8252 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 9 12 1 0 + 1 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 24 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 17 30 1 0 + 16 31 1 0 + 19 15 1 0 + 29 20 1 0 + 23 29 1 0 + 2 32 1 0 + 7 33 1 0 + 11 34 1 0 + 12 35 1 0 + 14 36 1 0 + 14 37 1 0 + 15 38 1 1 + 16 39 1 6 + 17 40 1 6 + 18 41 1 1 + 21 42 1 0 + 25 43 1 0 + 25 44 1 0 + 27 45 1 0 + 30 46 1 0 + 31 47 1 0 +M END diff --git a/structures_3d/ZKHQWZAMYRWXGA-KQYNXXCUSA-N.xyz b/structures_3d/ZKHQWZAMYRWXGA-KQYNXXCUSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c386f477584f1fb2e5e6a2b721fe2ff7881672f1 --- /dev/null +++ b/structures_3d/ZKHQWZAMYRWXGA-KQYNXXCUSA-N.xyz @@ -0,0 +1,49 @@ +47 + +P 2.450585 1.009626 -0.269308 +O 2.474413 -0.053050 -1.466840 +O 1.965852 2.368833 -0.652296 +O 3.956678 0.974542 0.240729 +P 4.462214 2.177629 1.154986 +O 3.604895 2.476878 2.339848 +O 4.569450 3.408111 0.138394 +O 5.975632 1.848620 1.503594 +P 6.986876 1.058836 0.587284 +O 6.927934 1.259573 -0.884603 +O 6.801091 -0.477431 0.988673 +O 8.409391 1.337271 1.256955 +O 1.607756 0.222921 0.842699 +C 0.202132 0.416993 0.825341 +C -0.484303 -0.610502 1.727112 +C -0.347390 -2.043866 1.205848 +C -1.584105 -2.202264 0.337103 +C -2.603358 -1.409032 1.159694 +O -1.900369 -0.313607 1.773862 +N -3.720954 -0.886340 0.404084 +C -5.042478 -1.108065 0.696424 +N -5.844260 -0.534539 -0.175260 +C -5.001509 0.119175 -1.050563 +C -5.243255 0.918102 -2.181058 +N -6.517528 1.227770 -2.634996 +N -4.183918 1.392644 -2.874551 +C -2.942702 1.098208 -2.431658 +N -2.589220 0.343885 -1.369621 +C -3.674435 -0.104556 -0.717283 +O -1.911768 -3.584619 0.178177 +O -0.426429 -2.976914 2.294570 +H 2.946037 -0.869468 -1.225454 +H 3.687576 3.776903 -0.089063 +H 7.258897 -1.045096 0.339333 +H 8.410132 1.132563 2.208916 +H -0.166972 0.345054 -0.202810 +H -0.022291 1.429679 1.179071 +H -0.089044 -0.531036 2.746124 +H 0.586799 -2.246678 0.674921 +H -1.392347 -1.773118 -0.650431 +H -3.016972 -2.032774 1.962515 +H -5.363780 -1.692043 1.550562 +H -7.240362 0.604138 -2.295486 +H -6.532467 1.496399 -3.609389 +H -2.124476 1.517843 -3.010584 +H -2.612860 -3.641959 -0.498541 +H -0.704785 -3.825242 1.891588 diff --git a/structures_3d/ZLUSCZLCHQSJRU-UHFFFAOYSA-N.pdb b/structures_3d/ZLUSCZLCHQSJRU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3c87289b31919b3580b00fd2fadb92b7d669c3a9 --- /dev/null +++ b/structures_3d/ZLUSCZLCHQSJRU-UHFFFAOYSA-N.pdb @@ -0,0 +1,2 @@ +HETATM 1 TL1 UNL 1 0.000 0.000 0.000 1.00 0.00 TL1+ +END diff --git a/structures_3d/ZLUSCZLCHQSJRU-UHFFFAOYSA-N.sdf b/structures_3d/ZLUSCZLCHQSJRU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..058783f6a1ccadfb32e085f3fad60009ff83673e --- /dev/null +++ b/structures_3d/ZLUSCZLCHQSJRU-UHFFFAOYSA-N.sdf @@ -0,0 +1,7 @@ + + RDKit 3D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Tl 0 0 0 0 0 15 0 0 0 0 0 0 +M CHG 1 1 1 +M END diff --git a/structures_3d/ZLUSCZLCHQSJRU-UHFFFAOYSA-N.xyz b/structures_3d/ZLUSCZLCHQSJRU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5cbc7fa5bae05c91756619ea64520a0536865888 --- /dev/null +++ b/structures_3d/ZLUSCZLCHQSJRU-UHFFFAOYSA-N.xyz @@ -0,0 +1,3 @@ +1 + +Tl 0.000000 0.000000 0.000000 diff --git a/structures_3d/ZMPMRZFDVRINCB-UHFFFAOYSA-M.pdb b/structures_3d/ZMPMRZFDVRINCB-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3ab17db17413ff5c4f21fab9253d32fe349de236 --- /dev/null +++ b/structures_3d/ZMPMRZFDVRINCB-UHFFFAOYSA-M.pdb @@ -0,0 +1,61 @@ +HETATM 1 C1 UNL 1 -5.615 1.235 1.704 1.00 0.00 C +HETATM 2 N1 UNL 1 -5.393 0.128 0.777 1.00 0.00 N +HETATM 3 C2 UNL 1 -6.491 -0.146 -0.150 1.00 0.00 C +HETATM 4 C3 UNL 1 -4.086 -0.158 0.360 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.960 0.438 0.951 1.00 0.00 C +HETATM 6 C5 UNL 1 -1.649 0.141 0.541 1.00 0.00 C +HETATM 7 C6 UNL 1 -3.816 -1.097 -0.649 1.00 0.00 C +HETATM 8 C7 UNL 1 -2.508 -1.402 -1.065 1.00 0.00 C +HETATM 9 C8 UNL 1 -1.404 -0.782 -0.478 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.051 -1.095 -0.913 1.00 0.00 C +HETATM 11 C10 UNL 1 0.520 -1.954 -1.826 1.00 0.00 C +HETATM 12 N2 UNL 1 1.886 -1.821 -1.823 1.00 0.00 N +HETATM 13 C11 UNL 1 2.112 -0.889 -0.915 1.00 0.00 C +HETATM 14 C12 UNL 1 3.381 -0.317 -0.469 1.00 0.00 C +HETATM 15 C13 UNL 1 3.435 0.682 0.520 1.00 0.00 C +HETATM 16 C14 UNL 1 4.660 1.217 0.929 1.00 0.00 C +HETATM 17 C15 UNL 1 5.842 0.747 0.352 1.00 0.00 C +HETATM 18 S1 UNL 1 7.427 1.467 0.862 1.00 0.00 S +HETATM 19 O1 UNL 1 8.262 1.297 -0.324 1.00 0.00 O +HETATM 20 O2 UNL 1 7.776 0.631 2.007 1.00 0.00 O1- +HETATM 21 O3 UNL 1 7.069 2.849 1.173 1.00 0.00 O +HETATM 22 C16 UNL 1 5.813 -0.237 -0.637 1.00 0.00 C +HETATM 23 C17 UNL 1 4.584 -0.767 -1.041 1.00 0.00 C +HETATM 24 O4 UNL 1 0.974 -0.405 -0.321 1.00 0.00 O +HETATM 25 H1 UNL 1 -6.673 1.314 1.978 1.00 0.00 H +HETATM 26 H2 UNL 1 -5.316 2.190 1.258 1.00 0.00 H +HETATM 27 H3 UNL 1 -5.074 1.081 2.644 1.00 0.00 H +HETATM 28 H4 UNL 1 -6.345 0.378 -1.101 1.00 0.00 H +HETATM 29 H5 UNL 1 -6.597 -1.220 -0.333 1.00 0.00 H +HETATM 30 H6 UNL 1 -7.451 0.184 0.263 1.00 0.00 H +HETATM 31 H7 UNL 1 -3.062 1.162 1.754 1.00 0.00 H +HETATM 32 H8 UNL 1 -0.823 0.646 1.038 1.00 0.00 H +HETATM 33 H9 UNL 1 -4.621 -1.634 -1.141 1.00 0.00 H +HETATM 34 H10 UNL 1 -2.379 -2.137 -1.855 1.00 0.00 H +HETATM 35 H11 UNL 1 0.028 -2.658 -2.481 1.00 0.00 H +HETATM 36 H12 UNL 1 2.526 1.058 0.981 1.00 0.00 H +HETATM 37 H13 UNL 1 4.705 1.992 1.689 1.00 0.00 H +HETATM 38 H14 UNL 1 6.742 -0.582 -1.083 1.00 0.00 H +HETATM 39 H15 UNL 1 4.570 -1.536 -1.811 1.00 0.00 H +CONECT 1 2 25 26 27 +CONECT 2 3 4 +CONECT 3 28 29 30 +CONECT 4 5 7 7 +CONECT 5 6 6 31 +CONECT 6 9 32 +CONECT 7 8 33 +CONECT 8 9 9 34 +CONECT 9 10 +CONECT 10 11 11 24 +CONECT 11 12 35 +CONECT 12 13 13 +CONECT 13 14 24 +CONECT 14 15 23 23 +CONECT 15 16 16 36 +CONECT 16 17 37 +CONECT 17 18 22 22 +CONECT 18 19 19 20 21 +CONECT 18 21 +CONECT 22 23 38 +CONECT 23 39 +END diff --git a/structures_3d/ZMPMRZFDVRINCB-UHFFFAOYSA-M.sdf b/structures_3d/ZMPMRZFDVRINCB-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..03874d1640cbb9792b09ec8887996cf64cde507a --- /dev/null +++ b/structures_3d/ZMPMRZFDVRINCB-UHFFFAOYSA-M.sdf @@ -0,0 +1,86 @@ + + RDKit 3D + + 39 41 0 0 0 0 0 0 0 0999 V2000 + -5.6147 1.2355 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3931 0.1278 0.7766 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4908 -0.1456 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0861 -0.1578 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9597 0.4376 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6493 0.1407 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8157 -1.0971 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5082 -1.4018 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4040 -0.7819 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0508 -1.0952 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5204 -1.9544 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8857 -1.8212 -1.8232 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1124 -0.8892 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3811 -0.3166 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4354 0.6820 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6604 1.2166 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8423 0.7471 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4266 1.4667 0.8620 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2621 1.2973 -0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7760 0.6313 2.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0689 2.8485 1.1732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8127 -0.2369 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5840 -0.7671 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9744 -0.4050 -0.3211 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6730 1.3135 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3158 2.1902 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0740 1.0813 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3448 0.3780 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5972 -1.2199 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4510 0.1844 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0615 1.1616 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8232 0.6456 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6212 -1.6337 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3790 -2.1369 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0279 -2.6578 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5260 1.0579 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7049 1.9923 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7420 -0.5821 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5697 -1.5358 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 4 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 18 21 2 0 + 17 22 2 0 + 22 23 1 0 + 13 24 1 0 + 9 6 1 0 + 24 10 1 0 + 23 14 2 0 + 1 25 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 0 + 3 29 1 0 + 3 30 1 0 + 5 31 1 0 + 6 32 1 0 + 7 33 1 0 + 8 34 1 0 + 11 35 1 0 + 15 36 1 0 + 16 37 1 0 + 22 38 1 0 + 23 39 1 0 +M CHG 1 20 -1 +M END diff --git a/structures_3d/ZMPMRZFDVRINCB-UHFFFAOYSA-M.xyz b/structures_3d/ZMPMRZFDVRINCB-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b023acd58a7aa1357c2f50023b515b05143f40ec --- /dev/null +++ b/structures_3d/ZMPMRZFDVRINCB-UHFFFAOYSA-M.xyz @@ -0,0 +1,41 @@ +39 + +C -5.614726 1.235452 1.704337 +N -5.393123 0.127821 0.776554 +C -6.490764 -0.145581 -0.149809 +C -4.086085 -0.157754 0.360473 +C -2.959687 0.437601 0.951294 +C -1.649263 0.140708 0.540505 +C -3.815667 -1.097063 -0.649040 +C -2.508211 -1.401820 -1.065166 +C -1.403969 -0.781918 -0.477952 +C -0.050794 -1.095151 -0.913259 +C 0.520360 -1.954441 -1.825713 +N 1.885709 -1.821220 -1.823240 +C 2.112429 -0.889235 -0.914681 +C 3.381074 -0.316646 -0.469014 +C 3.435424 0.681988 0.519657 +C 4.660391 1.216604 0.928694 +C 5.842262 0.747050 0.352460 +S 7.426569 1.466697 0.862032 +O 8.262133 1.297323 -0.323973 +O 7.775990 0.631288 2.006547 +O 7.068873 2.848524 1.173185 +C 5.812741 -0.236864 -0.637172 +C 4.584017 -0.767063 -1.041186 +O 0.974360 -0.404974 -0.321091 +H -6.673007 1.313525 1.978333 +H -5.315838 2.190213 1.257789 +H -5.073974 1.081328 2.644422 +H -6.344769 0.378044 -1.101212 +H -6.597171 -1.219928 -0.333142 +H -7.450962 0.184387 0.262827 +H -3.061532 1.161600 1.753846 +H -0.823182 0.645576 1.038005 +H -4.621177 -1.633699 -1.140565 +H -2.378957 -2.136900 -1.855391 +H 0.027909 -2.657773 -2.481076 +H 2.526042 1.057866 0.981232 +H 4.704871 1.992342 1.689286 +H 6.741985 -0.582093 -1.083469 +H 4.569720 -1.535812 -1.811065 diff --git a/structures_3d/ZMQRTSBHSHXJBV-UHFFFAOYSA-F.pdb b/structures_3d/ZMQRTSBHSHXJBV-UHFFFAOYSA-F.pdb new file mode 100644 index 0000000000000000000000000000000000000000..53fa8720a7c9fce577714874bec1b8dd8ad39aba --- /dev/null +++ b/structures_3d/ZMQRTSBHSHXJBV-UHFFFAOYSA-F.pdb @@ -0,0 +1,226 @@ +HETATM 1 O1 UNL 1 4.670 0.297 1.084 1.00 0.00 O +HETATM 2 C1 UNL 1 5.701 0.169 0.187 1.00 0.00 C +HETATM 3 C2 UNL 1 6.676 1.189 0.169 1.00 0.00 C +HETATM 4 C3 UNL 1 6.595 2.416 1.056 1.00 0.00 C +HETATM 5 C4 UNL 1 5.690 3.562 0.633 1.00 0.00 C +HETATM 6 C5 UNL 1 6.212 4.627 -0.118 1.00 0.00 C +HETATM 7 C6 UNL 1 5.428 5.765 -0.395 1.00 0.00 C +HETATM 8 S1 UNL 1 6.216 7.133 -1.315 1.00 0.00 S +HETATM 9 O2 UNL 1 5.166 8.140 -1.458 1.00 0.00 O +HETATM 10 O3 UNL 1 7.325 7.524 -0.440 1.00 0.00 O1- +HETATM 11 O4 UNL 1 6.615 6.509 -2.572 1.00 0.00 O +HETATM 12 C7 UNL 1 4.100 5.868 0.053 1.00 0.00 C +HETATM 13 C8 UNL 1 3.538 4.821 0.797 1.00 0.00 C +HETATM 14 C9 UNL 1 2.104 4.784 1.298 1.00 0.00 C +HETATM 15 C10 UNL 1 1.143 5.964 1.201 1.00 0.00 C +HETATM 16 C11 UNL 1 1.304 7.089 2.035 1.00 0.00 C +HETATM 17 C12 UNL 1 0.285 8.048 2.117 1.00 0.00 C +HETATM 18 S2 UNL 1 0.490 9.511 3.192 1.00 0.00 S +HETATM 19 O5 UNL 1 0.125 9.004 4.510 1.00 0.00 O +HETATM 20 O6 UNL 1 1.898 9.874 3.035 1.00 0.00 O1- +HETATM 21 O7 UNL 1 -0.439 10.498 2.635 1.00 0.00 O +HETATM 22 C13 UNL 1 -0.895 7.908 1.374 1.00 0.00 C +HETATM 23 C14 UNL 1 -1.079 6.813 0.510 1.00 0.00 C +HETATM 24 C15 UNL 1 -2.352 6.741 -0.315 1.00 0.00 C +HETATM 25 C16 UNL 1 -3.336 5.616 -0.006 1.00 0.00 C +HETATM 26 C17 UNL 1 -4.204 5.722 1.086 1.00 0.00 C +HETATM 27 C18 UNL 1 -5.188 4.741 1.294 1.00 0.00 C +HETATM 28 S3 UNL 1 -6.305 4.852 2.727 1.00 0.00 S +HETATM 29 O8 UNL 1 -6.241 3.505 3.312 1.00 0.00 O +HETATM 30 O9 UNL 1 -7.580 5.208 2.110 1.00 0.00 O1- +HETATM 31 O10 UNL 1 -5.726 5.897 3.565 1.00 0.00 O +HETATM 32 C19 UNL 1 -5.303 3.637 0.434 1.00 0.00 C +HETATM 33 C20 UNL 1 -4.406 3.466 -0.631 1.00 0.00 C +HETATM 34 C21 UNL 1 -4.426 2.220 -1.512 1.00 0.00 C +HETATM 35 C22 UNL 1 -5.462 1.132 -1.305 1.00 0.00 C +HETATM 36 C23 UNL 1 -6.729 1.311 -1.900 1.00 0.00 C +HETATM 37 C24 UNL 1 -7.653 0.263 -1.928 1.00 0.00 C +HETATM 38 S4 UNL 1 -9.272 0.497 -2.739 1.00 0.00 S +HETATM 39 O11 UNL 1 -9.525 -0.785 -3.399 1.00 0.00 O +HETATM 40 O12 UNL 1 -10.166 0.788 -1.623 1.00 0.00 O1- +HETATM 41 O13 UNL 1 -9.054 1.613 -3.660 1.00 0.00 O +HETATM 42 C25 UNL 1 -7.326 -0.987 -1.395 1.00 0.00 C +HETATM 43 C26 UNL 1 -6.084 -1.187 -0.760 1.00 0.00 C +HETATM 44 C27 UNL 1 -5.176 -0.106 -0.678 1.00 0.00 C +HETATM 45 O14 UNL 1 -3.984 -0.369 -0.037 1.00 0.00 O +HETATM 46 C28 UNL 1 -3.700 0.437 1.095 1.00 0.00 C +HETATM 47 C29 UNL 1 -4.763 0.716 2.168 1.00 0.00 C +HETATM 48 O15 UNL 1 -4.423 1.822 2.871 1.00 0.00 O +HETATM 49 O16 UNL 1 -5.771 0.072 2.406 1.00 0.00 O +HETATM 50 C30 UNL 1 -3.432 4.470 -0.831 1.00 0.00 C +HETATM 51 O17 UNL 1 -2.495 4.373 -1.835 1.00 0.00 O +HETATM 52 C31 UNL 1 -0.038 5.867 0.421 1.00 0.00 C +HETATM 53 O18 UNL 1 -0.118 4.798 -0.432 1.00 0.00 O +HETATM 54 C32 UNL 1 4.348 3.679 1.060 1.00 0.00 C +HETATM 55 O19 UNL 1 3.759 2.663 1.773 1.00 0.00 O +HETATM 56 C33 UNL 1 7.800 1.012 -0.661 1.00 0.00 C +HETATM 57 C34 UNL 1 7.944 -0.157 -1.420 1.00 0.00 C +HETATM 58 S5 UNL 1 9.428 -0.414 -2.443 1.00 0.00 S +HETATM 59 O20 UNL 1 10.149 0.857 -2.367 1.00 0.00 O +HETATM 60 O21 UNL 1 10.103 -1.524 -1.773 1.00 0.00 O1- +HETATM 61 O22 UNL 1 8.886 -0.732 -3.762 1.00 0.00 O +HETATM 62 C35 UNL 1 6.936 -1.133 -1.433 1.00 0.00 C +HETATM 63 C36 UNL 1 5.772 -0.960 -0.658 1.00 0.00 C +HETATM 64 C37 UNL 1 4.589 -1.885 -0.884 1.00 0.00 C +HETATM 65 C38 UNL 1 4.494 -3.223 -0.178 1.00 0.00 C +HETATM 66 C39 UNL 1 3.676 -4.229 -0.746 1.00 0.00 C +HETATM 67 O23 UNL 1 2.955 -3.910 -1.872 1.00 0.00 O +HETATM 68 C40 UNL 1 3.517 -5.512 -0.186 1.00 0.00 C +HETATM 69 C41 UNL 1 2.822 -6.632 -0.944 1.00 0.00 C +HETATM 70 C42 UNL 1 1.472 -7.117 -0.444 1.00 0.00 C +HETATM 71 C43 UNL 1 0.345 -6.278 -0.357 1.00 0.00 C +HETATM 72 O24 UNL 1 0.480 -4.994 -0.823 1.00 0.00 O +HETATM 73 C44 UNL 1 -0.879 -6.745 0.161 1.00 0.00 C +HETATM 74 C45 UNL 1 -2.003 -5.824 0.598 1.00 0.00 C +HETATM 75 C46 UNL 1 -2.946 -5.145 -0.375 1.00 0.00 C +HETATM 76 C47 UNL 1 -3.858 -4.175 0.114 1.00 0.00 C +HETATM 77 O25 UNL 1 -3.922 -3.928 1.470 1.00 0.00 O +HETATM 78 C48 UNL 1 -4.769 -3.469 -0.707 1.00 0.00 C +HETATM 79 C49 UNL 1 -5.801 -2.528 -0.094 1.00 0.00 C +HETATM 80 C50 UNL 1 -4.796 -3.805 -2.063 1.00 0.00 C +HETATM 81 C51 UNL 1 -3.925 -4.796 -2.566 1.00 0.00 C +HETATM 82 S6 UNL 1 -4.061 -5.275 -4.323 1.00 0.00 S +HETATM 83 O26 UNL 1 -5.503 -5.360 -4.540 1.00 0.00 O +HETATM 84 O27 UNL 1 -3.380 -4.177 -5.007 1.00 0.00 O1- +HETATM 85 O28 UNL 1 -3.374 -6.564 -4.397 1.00 0.00 O +HETATM 86 C52 UNL 1 -3.004 -5.458 -1.737 1.00 0.00 C +HETATM 87 C53 UNL 1 -0.994 -8.115 0.468 1.00 0.00 C +HETATM 88 C54 UNL 1 0.096 -8.979 0.305 1.00 0.00 C +HETATM 89 S7 UNL 1 -0.076 -10.738 0.738 1.00 0.00 S +HETATM 90 O29 UNL 1 -0.986 -10.725 1.883 1.00 0.00 O +HETATM 91 O30 UNL 1 -0.629 -11.328 -0.476 1.00 0.00 O1- +HETATM 92 O31 UNL 1 1.284 -11.171 1.052 1.00 0.00 O +HETATM 93 C55 UNL 1 1.329 -8.478 -0.116 1.00 0.00 C +HETATM 94 C56 UNL 1 4.098 -5.749 1.069 1.00 0.00 C +HETATM 95 C57 UNL 1 4.857 -4.741 1.689 1.00 0.00 C +HETATM 96 S8 UNL 1 5.480 -5.036 3.376 1.00 0.00 S +HETATM 97 O32 UNL 1 4.435 -5.854 3.985 1.00 0.00 O +HETATM 98 O33 UNL 1 6.745 -5.730 3.156 1.00 0.00 O1- +HETATM 99 O34 UNL 1 5.592 -3.687 3.941 1.00 0.00 O +HETATM 100 C58 UNL 1 5.073 -3.492 1.070 1.00 0.00 C +HETATM 101 H1 UNL 1 4.279 -0.584 1.227 1.00 0.00 H +HETATM 102 H2 UNL 1 7.609 2.828 1.183 1.00 0.00 H +HETATM 103 H3 UNL 1 6.336 2.102 2.080 1.00 0.00 H +HETATM 104 H4 UNL 1 7.243 4.612 -0.455 1.00 0.00 H +HETATM 105 H5 UNL 1 3.520 6.752 -0.182 1.00 0.00 H +HETATM 106 H6 UNL 1 1.646 3.927 0.794 1.00 0.00 H +HETATM 107 H7 UNL 1 2.117 4.506 2.358 1.00 0.00 H +HETATM 108 H8 UNL 1 2.192 7.203 2.652 1.00 0.00 H +HETATM 109 H9 UNL 1 -1.671 8.668 1.464 1.00 0.00 H +HETATM 110 H10 UNL 1 -2.904 7.686 -0.220 1.00 0.00 H +HETATM 111 H11 UNL 1 -2.068 6.716 -1.376 1.00 0.00 H +HETATM 112 H12 UNL 1 -4.138 6.563 1.771 1.00 0.00 H +HETATM 113 H13 UNL 1 -6.084 2.910 0.640 1.00 0.00 H +HETATM 114 H14 UNL 1 -3.430 1.753 -1.457 1.00 0.00 H +HETATM 115 H15 UNL 1 -4.525 2.557 -2.556 1.00 0.00 H +HETATM 116 H16 UNL 1 -6.990 2.255 -2.372 1.00 0.00 H +HETATM 117 H17 UNL 1 -8.057 -1.790 -1.462 1.00 0.00 H +HETATM 118 H18 UNL 1 -2.874 -0.062 1.618 1.00 0.00 H +HETATM 119 H19 UNL 1 -3.290 1.390 0.755 1.00 0.00 H +HETATM 120 H20 UNL 1 -5.260 2.213 3.276 1.00 0.00 H +HETATM 121 H21 UNL 1 -2.614 3.546 -2.327 1.00 0.00 H +HETATM 122 H22 UNL 1 -0.980 4.793 -0.885 1.00 0.00 H +HETATM 123 H23 UNL 1 4.237 1.834 1.561 1.00 0.00 H +HETATM 124 H24 UNL 1 8.580 1.768 -0.701 1.00 0.00 H +HETATM 125 H25 UNL 1 7.043 -1.994 -2.086 1.00 0.00 H +HETATM 126 H26 UNL 1 4.563 -2.067 -1.967 1.00 0.00 H +HETATM 127 H27 UNL 1 3.659 -1.337 -0.682 1.00 0.00 H +HETATM 128 H28 UNL 1 2.069 -4.299 -1.729 1.00 0.00 H +HETATM 129 H29 UNL 1 3.527 -7.474 -0.969 1.00 0.00 H +HETATM 130 H30 UNL 1 2.708 -6.371 -2.005 1.00 0.00 H +HETATM 131 H31 UNL 1 -0.406 -4.592 -0.878 1.00 0.00 H +HETATM 132 H32 UNL 1 -1.534 -5.041 1.210 1.00 0.00 H +HETATM 133 H33 UNL 1 -2.636 -6.391 1.292 1.00 0.00 H +HETATM 134 H34 UNL 1 -3.798 -4.770 1.935 1.00 0.00 H +HETATM 135 H35 UNL 1 -5.542 -2.301 0.947 1.00 0.00 H +HETATM 136 H36 UNL 1 -6.738 -3.097 -0.017 1.00 0.00 H +HETATM 137 H37 UNL 1 -5.503 -3.331 -2.740 1.00 0.00 H +HETATM 138 H38 UNL 1 -2.355 -6.220 -2.171 1.00 0.00 H +HETATM 139 H39 UNL 1 -1.919 -8.527 0.871 1.00 0.00 H +HETATM 140 H40 UNL 1 2.167 -9.166 -0.200 1.00 0.00 H +HETATM 141 H41 UNL 1 3.961 -6.699 1.573 1.00 0.00 H +HETATM 142 H42 UNL 1 5.673 -2.750 1.587 1.00 0.00 H +CONECT 1 2 101 +CONECT 2 3 63 63 +CONECT 3 4 56 56 +CONECT 4 5 102 103 +CONECT 5 6 6 54 +CONECT 6 7 104 +CONECT 7 8 12 12 +CONECT 8 9 9 10 11 +CONECT 8 11 +CONECT 12 13 105 +CONECT 13 14 54 54 +CONECT 14 15 106 107 +CONECT 15 16 16 52 +CONECT 16 17 108 +CONECT 17 18 22 22 +CONECT 18 19 19 20 21 +CONECT 18 21 +CONECT 22 23 109 +CONECT 23 24 52 52 +CONECT 24 25 110 111 +CONECT 25 26 26 50 +CONECT 26 27 112 +CONECT 27 28 32 32 +CONECT 28 29 29 30 31 +CONECT 28 31 +CONECT 32 33 113 +CONECT 33 34 50 50 +CONECT 34 35 114 115 +CONECT 35 36 36 44 +CONECT 36 37 116 +CONECT 37 38 42 42 +CONECT 38 39 39 40 41 +CONECT 38 41 +CONECT 42 43 117 +CONECT 43 44 44 79 +CONECT 44 45 +CONECT 45 46 +CONECT 46 47 118 119 +CONECT 47 48 49 49 +CONECT 48 120 +CONECT 50 51 +CONECT 51 121 +CONECT 52 53 +CONECT 53 122 +CONECT 54 55 +CONECT 55 123 +CONECT 56 57 124 +CONECT 57 58 62 62 +CONECT 58 59 59 60 61 +CONECT 58 61 +CONECT 62 63 125 +CONECT 63 64 +CONECT 64 65 126 127 +CONECT 65 66 100 100 +CONECT 66 67 68 68 +CONECT 67 128 +CONECT 68 69 94 +CONECT 69 70 129 130 +CONECT 70 71 93 93 +CONECT 71 72 73 73 +CONECT 72 131 +CONECT 73 74 87 +CONECT 74 75 132 133 +CONECT 75 76 86 86 +CONECT 76 77 78 78 +CONECT 77 134 +CONECT 78 79 80 +CONECT 79 135 136 +CONECT 80 81 81 137 +CONECT 81 82 86 +CONECT 82 83 83 84 85 +CONECT 82 85 +CONECT 86 138 +CONECT 87 88 88 139 +CONECT 88 89 93 +CONECT 89 90 90 91 92 +CONECT 89 92 +CONECT 93 140 +CONECT 94 95 95 141 +CONECT 95 96 100 +CONECT 96 97 97 98 99 +CONECT 96 99 +CONECT 100 142 +END diff --git a/structures_3d/ZMQRTSBHSHXJBV-UHFFFAOYSA-F.sdf b/structures_3d/ZMQRTSBHSHXJBV-UHFFFAOYSA-F.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a852d90722605cd4b0c477445ae18889728b0a9d --- /dev/null +++ b/structures_3d/ZMQRTSBHSHXJBV-UHFFFAOYSA-F.sdf @@ -0,0 +1,298 @@ + + RDKit 3D + +142150 0 0 0 0 0 0 0 0999 V2000 + 4.6704 0.2973 1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7012 0.1688 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6763 1.1887 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5952 2.4159 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6896 3.5618 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2122 4.6269 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4277 5.7649 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2160 7.1326 -1.3147 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1657 8.1400 -1.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3246 7.5240 -0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6151 6.5088 -2.5722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0998 5.8682 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5383 4.8212 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1041 4.7837 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1430 5.9636 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3039 7.0894 2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2851 8.0485 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4897 9.5108 3.1918 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1251 9.0041 4.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8982 9.8737 3.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4392 10.4979 2.6352 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8951 7.9078 1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0792 6.8130 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3518 6.7407 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3357 5.6161 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2044 5.7221 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1877 4.7413 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3053 4.8518 2.7272 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2411 3.5048 3.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5805 5.2078 2.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7257 5.8967 3.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3030 3.6372 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4058 3.4655 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4256 2.2200 -1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4623 1.1324 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7294 1.3113 -1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6528 0.2626 -1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2718 0.4969 -2.7386 S 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5246 -0.7852 -3.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1664 0.7882 -1.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0545 1.6135 -3.6596 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3265 -0.9868 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0844 -1.1875 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1757 -0.1060 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9845 -0.3686 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7003 0.4367 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7631 0.7164 2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4233 1.8223 2.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7705 0.0720 2.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4324 4.4701 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4948 4.3729 -1.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0378 5.8669 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1183 4.7979 -0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3484 3.6786 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7591 2.6628 1.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8004 1.0117 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9442 -0.1572 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4283 -0.4142 -2.4425 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1493 0.8567 -2.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1034 -1.5242 -1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8862 -0.7324 -3.7618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9357 -1.1329 -1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7716 -0.9603 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5886 -1.8855 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4940 -3.2228 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6761 -4.2288 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9554 -3.9096 -1.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5171 -5.5123 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8216 -6.6317 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4724 -7.1173 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3448 -6.2777 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4802 -4.9941 -0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8790 -6.7451 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0031 -5.8236 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9462 -5.1447 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8582 -4.1750 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9221 -3.9278 1.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7688 -3.4695 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8014 -2.5277 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7957 -3.8048 -2.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9247 -4.7955 -2.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0611 -5.2749 -4.3234 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5029 -5.3603 -4.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3803 -4.1774 -5.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3743 -6.5636 -4.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0035 -5.4578 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9941 -8.1155 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0960 -8.9788 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0762 -10.7384 0.7380 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9861 -10.7246 1.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6291 -11.3276 -0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2838 -11.1709 1.0519 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3287 -8.4779 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0984 -5.7487 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8571 -4.7407 1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4799 -5.0357 3.3758 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4353 -5.8538 3.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7449 -5.7295 3.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5919 -3.6868 3.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0731 -3.4920 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2789 -0.5836 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6087 2.8277 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3356 2.1024 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2428 4.6118 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5201 6.7516 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6455 3.9274 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1166 4.5060 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1916 7.2025 2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6711 8.6679 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9039 7.6863 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0680 6.7165 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1380 6.5629 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0839 2.9100 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4297 1.7529 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5253 2.5567 -2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9904 2.2549 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0569 -1.7896 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8736 -0.0616 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2896 1.3900 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2602 2.2127 3.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6135 3.5457 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9798 4.7934 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2366 1.8341 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5802 1.7676 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0431 -1.9943 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5628 -2.0666 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6593 -1.3367 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0693 -4.2986 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5269 -7.4736 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7077 -6.3709 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4061 -4.5917 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5335 -5.0413 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6357 -6.3912 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7981 -4.7704 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5419 -2.3014 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7381 -3.0973 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5028 -3.3308 -2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3552 -6.2200 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9189 -8.5273 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1673 -9.1663 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9615 -6.6989 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6727 -2.7504 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 8 11 2 0 + 7 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 18 21 2 0 + 17 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 28 30 1 0 + 28 31 2 0 + 27 32 2 0 + 32 33 1 0 + 33 34 1 0 + 34 35 1 0 + 35 36 2 0 + 36 37 1 0 + 37 38 1 0 + 38 39 2 0 + 38 40 1 0 + 38 41 2 0 + 37 42 2 0 + 42 43 1 0 + 43 44 2 0 + 44 45 1 0 + 45 46 1 0 + 46 47 1 0 + 47 48 1 0 + 47 49 2 0 + 33 50 2 0 + 50 51 1 0 + 23 52 2 0 + 52 53 1 0 + 13 54 2 0 + 54 55 1 0 + 3 56 2 0 + 56 57 1 0 + 57 58 1 0 + 58 59 2 0 + 58 60 1 0 + 58 61 2 0 + 57 62 2 0 + 62 63 1 0 + 63 64 1 0 + 64 65 1 0 + 65 66 1 0 + 66 67 1 0 + 66 68 2 0 + 68 69 1 0 + 69 70 1 0 + 70 71 1 0 + 71 72 1 0 + 71 73 2 0 + 73 74 1 0 + 74 75 1 0 + 75 76 1 0 + 76 77 1 0 + 76 78 2 0 + 78 79 1 0 + 78 80 1 0 + 80 81 2 0 + 81 82 1 0 + 82 83 2 0 + 82 84 1 0 + 82 85 2 0 + 81 86 1 0 + 73 87 1 0 + 87 88 2 0 + 88 89 1 0 + 89 90 2 0 + 89 91 1 0 + 89 92 2 0 + 88 93 1 0 + 68 94 1 0 + 94 95 2 0 + 95 96 1 0 + 96 97 2 0 + 96 98 1 0 + 96 99 2 0 + 95100 1 0 + 63 2 2 0 + 54 5 1 0 + 52 15 1 0 + 50 25 1 0 + 44 35 1 0 + 79 43 1 0 +100 65 2 0 + 93 70 2 0 + 86 75 2 0 + 1101 1 0 + 4102 1 0 + 4103 1 0 + 6104 1 0 + 12105 1 0 + 14106 1 0 + 14107 1 0 + 16108 1 0 + 22109 1 0 + 24110 1 0 + 24111 1 0 + 26112 1 0 + 32113 1 0 + 34114 1 0 + 34115 1 0 + 36116 1 0 + 42117 1 0 + 46118 1 0 + 46119 1 0 + 48120 1 0 + 51121 1 0 + 53122 1 0 + 55123 1 0 + 56124 1 0 + 62125 1 0 + 64126 1 0 + 64127 1 0 + 67128 1 0 + 69129 1 0 + 69130 1 0 + 72131 1 0 + 74132 1 0 + 74133 1 0 + 77134 1 0 + 79135 1 0 + 79136 1 0 + 80137 1 0 + 86138 1 0 + 87139 1 0 + 93140 1 0 + 94141 1 0 +100142 1 0 +M CHG 8 10 -1 20 -1 30 -1 40 -1 60 -1 84 -1 91 -1 98 -1 +M END diff --git a/structures_3d/ZMQRTSBHSHXJBV-UHFFFAOYSA-F.xyz b/structures_3d/ZMQRTSBHSHXJBV-UHFFFAOYSA-F.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5e77c5fa1d6c007a50fceaccadd714c37d171d91 --- /dev/null +++ b/structures_3d/ZMQRTSBHSHXJBV-UHFFFAOYSA-F.xyz @@ -0,0 +1,144 @@ +142 + +O 4.670427 0.297320 1.084179 +C 5.701234 0.168751 0.186559 +C 6.676289 1.188700 0.168603 +C 6.595154 2.415856 1.056356 +C 5.689565 3.561778 0.633256 +C 6.212204 4.626921 -0.117610 +C 5.427730 5.764883 -0.394737 +S 6.215972 7.132616 -1.314691 +O 5.165667 8.139975 -1.457682 +O 7.324595 7.523969 -0.440011 +O 6.615107 6.508781 -2.572216 +C 4.099781 5.868221 0.053437 +C 3.538317 4.821201 0.796767 +C 2.104058 4.783660 1.298419 +C 1.143033 5.963562 1.200930 +C 1.303928 7.089389 2.035148 +C 0.285064 8.048478 2.117068 +S 0.489681 9.510816 3.191758 +O 0.125140 9.004062 4.510468 +O 1.898239 9.873716 3.035254 +O -0.439246 10.497902 2.635202 +C -0.895145 7.907759 1.373915 +C -1.079172 6.813011 0.510309 +C -2.351798 6.740727 -0.314923 +C -3.335689 5.616112 -0.006265 +C -4.204367 5.722109 1.086337 +C -5.187681 4.741278 1.293975 +S -6.305254 4.851833 2.727170 +O -6.241087 3.504819 3.311552 +O -7.580454 5.207846 2.110086 +O -5.725730 5.896705 3.565007 +C -5.303046 3.637244 0.433527 +C -4.405778 3.465506 -0.631048 +C -4.425597 2.219961 -1.512351 +C -5.462265 1.132382 -1.304926 +C -6.729428 1.311294 -1.899610 +C -7.652769 0.262603 -1.927559 +S -9.271791 0.496940 -2.738621 +O -9.524596 -0.785234 -3.398534 +O -10.166373 0.788220 -1.623401 +O -9.054490 1.613472 -3.659650 +C -7.326473 -0.986788 -1.394548 +C -6.084412 -1.187452 -0.760277 +C -5.175690 -0.106040 -0.677837 +O -3.984489 -0.368573 -0.036752 +C -3.700308 0.436661 1.094659 +C -4.763107 0.716350 2.167892 +O -4.423343 1.822322 2.871193 +O -5.770543 0.072029 2.406019 +C -3.432406 4.470055 -0.830635 +O -2.494782 4.372876 -1.835065 +C -0.037796 5.866850 0.420789 +O -0.118324 4.797921 -0.431621 +C 4.348430 3.678580 1.060436 +O 3.759051 2.662760 1.772507 +C 7.800443 1.011697 -0.661404 +C 7.944222 -0.157246 -1.419910 +S 9.428261 -0.414199 -2.442508 +O 10.149294 0.856713 -2.367192 +O 10.103404 -1.524160 -1.773014 +O 8.886239 -0.732434 -3.761833 +C 6.935697 -1.132906 -1.433387 +C 5.771594 -0.960291 -0.658220 +C 4.588615 -1.885492 -0.883854 +C 4.494025 -3.222837 -0.177625 +C 3.676149 -4.228838 -0.745978 +O 2.955449 -3.909568 -1.872050 +C 3.517077 -5.512315 -0.186170 +C 2.821587 -6.631678 -0.943863 +C 1.472390 -7.117260 -0.443925 +C 0.344801 -6.277677 -0.357493 +O 0.480238 -4.994052 -0.822903 +C -0.879030 -6.745101 0.160873 +C -2.003087 -5.823579 0.598414 +C -2.946240 -5.144747 -0.375264 +C -3.858156 -4.175025 0.113682 +O -3.922054 -3.927767 1.470068 +C -4.768794 -3.469481 -0.707330 +C -5.801369 -2.527670 -0.094346 +C -4.795739 -3.804757 -2.063178 +C -3.924721 -4.795521 -2.566470 +S -4.061093 -5.274949 -4.323383 +O -5.502889 -5.360276 -4.540062 +O -3.380312 -4.177358 -5.007230 +O -3.374331 -6.563646 -4.396560 +C -3.003519 -5.457837 -1.737372 +C -0.994095 -8.115473 0.468046 +C 0.096028 -8.978839 0.304547 +S -0.076215 -10.738394 0.737978 +O -0.986143 -10.724641 1.883016 +O -0.629088 -11.327551 -0.476458 +O 1.283751 -11.170875 1.051915 +C 1.328696 -8.477862 -0.116164 +C 4.098370 -5.748672 1.068925 +C 4.857075 -4.740721 1.689330 +S 5.479861 -5.035703 3.375848 +O 4.435277 -5.853793 3.984525 +O 6.744853 -5.729538 3.155893 +O 5.591941 -3.686795 3.941327 +C 5.073089 -3.492022 1.070248 +H 4.278854 -0.583620 1.227159 +H 7.608732 2.827719 1.182516 +H 6.335575 2.102415 2.079519 +H 7.242786 4.611814 -0.455426 +H 3.520120 6.751621 -0.182422 +H 1.645506 3.927422 0.793931 +H 2.116555 4.505981 2.358345 +H 2.191595 7.202539 2.652029 +H -1.671068 8.667921 1.463704 +H -2.903901 7.686254 -0.220355 +H -2.067953 6.716477 -1.375750 +H -4.138002 6.562880 1.771208 +H -6.083932 2.909965 0.639849 +H -3.429661 1.752915 -1.457366 +H -4.525336 2.556652 -2.556205 +H -6.990415 2.254905 -2.372433 +H -8.056857 -1.789624 -1.461984 +H -2.873581 -0.061611 1.617974 +H -3.289613 1.389953 0.754862 +H -5.260195 2.212714 3.276336 +H -2.613535 3.545697 -2.326654 +H -0.979751 4.793380 -0.885265 +H 4.236616 1.834148 1.561287 +H 8.580190 1.767634 -0.701020 +H 7.043138 -1.994293 -2.086389 +H 4.562817 -2.066615 -1.967404 +H 3.659289 -1.336732 -0.681653 +H 2.069281 -4.298592 -1.728676 +H 3.526898 -7.473629 -0.968730 +H 2.707734 -6.370865 -2.004772 +H -0.406086 -4.591701 -0.878309 +H -1.533535 -5.041318 1.209706 +H -2.635664 -6.391234 1.291520 +H -3.798054 -4.770407 1.934570 +H -5.541901 -2.301401 0.946525 +H -6.738114 -3.097289 -0.016972 +H -5.502782 -3.330828 -2.740472 +H -2.355172 -6.220003 -2.170771 +H -1.918885 -8.527274 0.870910 +H 2.167298 -9.166306 -0.200392 +H 3.961471 -6.698863 1.573116 +H 5.672748 -2.750352 1.586658 diff --git a/structures_3d/ZMRUPTIKESYGQW-PFEQFJNWSA-N.pdb b/structures_3d/ZMRUPTIKESYGQW-PFEQFJNWSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dea41855f8c49995a35bd724d83b9d3f25cbaff5 --- /dev/null +++ b/structures_3d/ZMRUPTIKESYGQW-PFEQFJNWSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 4.661 -1.125 1.157 1.00 0.00 C +HETATM 2 C2 UNL 1 4.573 0.313 0.682 1.00 0.00 C +HETATM 3 C3 UNL 1 5.351 0.429 -0.596 1.00 0.00 C +HETATM 4 N1 UNL 1 3.171 0.643 0.544 1.00 0.00 N +HETATM 5 C4 UNL 1 2.557 -0.238 -0.415 1.00 0.00 C +HETATM 6 C5 UNL 1 1.085 0.049 -0.615 1.00 0.00 C +HETATM 7 C6 UNL 1 0.307 -0.058 0.667 1.00 0.00 C +HETATM 8 O1 UNL 1 -1.037 0.170 0.587 1.00 0.00 O +HETATM 9 C7 UNL 1 -2.075 -0.418 -0.052 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.048 -1.523 -0.861 1.00 0.00 C +HETATM 11 C9 UNL 1 -3.189 -2.047 -1.470 1.00 0.00 C +HETATM 12 C10 UNL 1 -4.395 -1.448 -1.264 1.00 0.00 C +HETATM 13 C11 UNL 1 -4.466 -0.350 -0.467 1.00 0.00 C +HETATM 14 C12 UNL 1 -5.704 0.257 -0.260 1.00 0.00 C +HETATM 15 C13 UNL 1 -5.830 1.369 0.536 1.00 0.00 C +HETATM 16 C14 UNL 1 -4.718 1.892 1.139 1.00 0.00 C +HETATM 17 C15 UNL 1 -3.483 1.284 0.930 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.343 0.163 0.131 1.00 0.00 C +HETATM 19 O2 UNL 1 0.896 1.367 -1.079 1.00 0.00 O +HETATM 20 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 21 H1 UNL 1 4.741 -1.783 0.253 1.00 0.00 H +HETATM 22 H2 UNL 1 5.494 -1.296 1.862 1.00 0.00 H +HETATM 23 H3 UNL 1 3.712 -1.416 1.647 1.00 0.00 H +HETATM 24 H4 UNL 1 5.043 0.984 1.431 1.00 0.00 H +HETATM 25 H5 UNL 1 6.421 0.554 -0.318 1.00 0.00 H +HETATM 26 H6 UNL 1 5.075 1.304 -1.205 1.00 0.00 H +HETATM 27 H7 UNL 1 5.307 -0.508 -1.202 1.00 0.00 H +HETATM 28 H8 UNL 1 2.748 0.390 1.488 1.00 0.00 H +HETATM 29 H9 UNL 1 3.061 -0.015 -1.395 1.00 0.00 H +HETATM 30 H10 UNL 1 2.746 -1.302 -0.231 1.00 0.00 H +HETATM 31 H11 UNL 1 0.705 -0.690 -1.331 1.00 0.00 H +HETATM 32 H12 UNL 1 0.572 -1.004 1.223 1.00 0.00 H +HETATM 33 H13 UNL 1 0.747 0.744 1.342 1.00 0.00 H +HETATM 34 H14 UNL 1 -1.135 -2.046 -1.055 1.00 0.00 H +HETATM 35 H15 UNL 1 -3.136 -2.923 -2.106 1.00 0.00 H +HETATM 36 H16 UNL 1 -5.275 -1.860 -1.739 1.00 0.00 H +HETATM 37 H17 UNL 1 -6.579 -0.179 -0.752 1.00 0.00 H +HETATM 38 H18 UNL 1 -6.822 1.789 0.653 1.00 0.00 H +HETATM 39 H19 UNL 1 -4.843 2.764 1.758 1.00 0.00 H +HETATM 40 H20 UNL 1 -2.647 1.727 1.420 1.00 0.00 H +HETATM 41 H21 UNL 1 1.753 1.868 -1.038 1.00 0.00 H +HETATM 42 H22 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 4 24 +CONECT 3 25 26 27 +CONECT 4 5 28 +CONECT 5 6 29 30 +CONECT 6 7 19 31 +CONECT 7 8 32 33 +CONECT 8 9 +CONECT 9 10 10 18 +CONECT 10 11 34 +CONECT 11 12 12 35 +CONECT 12 13 36 +CONECT 13 14 14 18 +CONECT 14 15 37 +CONECT 15 16 16 38 +CONECT 16 17 39 +CONECT 17 18 18 40 +CONECT 19 41 +CONECT 20 42 +END diff --git a/structures_3d/ZMRUPTIKESYGQW-PFEQFJNWSA-N.sdf b/structures_3d/ZMRUPTIKESYGQW-PFEQFJNWSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..50109e25c0d3a58da70a7148f713da2658dd3480 --- /dev/null +++ b/structures_3d/ZMRUPTIKESYGQW-PFEQFJNWSA-N.sdf @@ -0,0 +1,89 @@ + + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + 4.6607 -1.1254 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5735 0.3132 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3513 0.4289 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1709 0.6427 0.5444 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5567 -0.2379 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0854 0.0494 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3072 -0.0576 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0369 0.1699 0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0754 -0.4183 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0480 -1.5231 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1893 -2.0466 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3949 -1.4484 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4664 -0.3501 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7039 0.2574 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8297 1.3694 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7179 1.8922 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4832 1.2836 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3428 0.1631 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8962 1.3673 -1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7406 -1.7829 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4941 -1.2961 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7124 -1.4156 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0431 0.9841 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4210 0.5539 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0745 1.3041 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3072 -0.5083 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7476 0.3899 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0609 -0.0152 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7462 -1.3022 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7048 -0.6897 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5722 -1.0044 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7470 0.7444 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1355 -2.0465 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1365 -2.9230 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2751 -1.8596 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5788 -0.1785 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8222 1.7891 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8427 2.7643 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6471 1.7267 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7526 1.8677 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 6 19 1 0 + 18 9 1 0 + 18 13 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 2 24 1 0 + 3 25 1 0 + 3 26 1 0 + 3 27 1 0 + 4 28 1 0 + 5 29 1 0 + 5 30 1 0 + 6 31 1 0 + 7 32 1 0 + 7 33 1 0 + 10 34 1 0 + 11 35 1 0 + 12 36 1 0 + 14 37 1 0 + 15 38 1 0 + 16 39 1 0 + 17 40 1 0 + 19 41 1 0 + 20 42 1 0 +M END diff --git a/structures_3d/ZMRUPTIKESYGQW-PFEQFJNWSA-N.xyz b/structures_3d/ZMRUPTIKESYGQW-PFEQFJNWSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..25ca7c6877db7db2b1571dcffb4e0dbf28cc1f50 --- /dev/null +++ b/structures_3d/ZMRUPTIKESYGQW-PFEQFJNWSA-N.xyz @@ -0,0 +1,44 @@ +42 + +C 4.660724 -1.125374 1.156634 +C 4.573472 0.313183 0.682023 +C 5.351330 0.428926 -0.595908 +N 3.170853 0.642705 0.544371 +C 2.556653 -0.237945 -0.414990 +C 1.085404 0.049384 -0.615227 +C 0.307235 -0.057607 0.667406 +O -1.036897 0.169862 0.586525 +C -2.075392 -0.418317 -0.051715 +C -2.047952 -1.523070 -0.861031 +C -3.189271 -2.046550 -1.469967 +C -4.394858 -1.448363 -1.263677 +C -4.466391 -0.350128 -0.467131 +C -5.703906 0.257380 -0.259793 +C -5.829716 1.369432 0.536471 +C -4.717897 1.892169 1.138842 +C -3.483164 1.283552 0.930139 +C -3.342822 0.163121 0.130511 +O 0.896195 1.367283 -1.079243 +Cl 0.682825 0.000000 0.000000 +H 4.740619 -1.782921 0.253353 +H 5.494071 -1.296128 1.861977 +H 3.712397 -1.415593 1.646913 +H 5.043147 0.984135 1.430784 +H 6.420997 0.553937 -0.317834 +H 5.074533 1.304070 -1.205318 +H 5.307191 -0.508282 -1.201732 +H 2.747606 0.389894 1.488494 +H 3.060896 -0.015178 -1.394838 +H 2.746173 -1.302234 -0.231372 +H 0.704828 -0.689707 -1.331168 +H 0.572249 -1.004420 1.223082 +H 0.746998 0.744439 1.342021 +H -1.135477 -2.046460 -1.054742 +H -3.136454 -2.922962 -2.106453 +H -5.275145 -1.859620 -1.738847 +H -6.578798 -0.178541 -0.751974 +H -6.822182 1.789077 0.652843 +H -4.842730 2.764292 1.758267 +H -2.647149 1.726651 1.419986 +H 1.752631 1.867734 -1.037682 +H -0.682825 0.000000 0.000000 diff --git a/structures_3d/ZMRUPTIKESYGQW-UQKRIMTDSA-N.pdb b/structures_3d/ZMRUPTIKESYGQW-UQKRIMTDSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dea41855f8c49995a35bd724d83b9d3f25cbaff5 --- /dev/null +++ b/structures_3d/ZMRUPTIKESYGQW-UQKRIMTDSA-N.pdb @@ -0,0 +1,62 @@ +HETATM 1 C1 UNL 1 4.661 -1.125 1.157 1.00 0.00 C +HETATM 2 C2 UNL 1 4.573 0.313 0.682 1.00 0.00 C +HETATM 3 C3 UNL 1 5.351 0.429 -0.596 1.00 0.00 C +HETATM 4 N1 UNL 1 3.171 0.643 0.544 1.00 0.00 N +HETATM 5 C4 UNL 1 2.557 -0.238 -0.415 1.00 0.00 C +HETATM 6 C5 UNL 1 1.085 0.049 -0.615 1.00 0.00 C +HETATM 7 C6 UNL 1 0.307 -0.058 0.667 1.00 0.00 C +HETATM 8 O1 UNL 1 -1.037 0.170 0.587 1.00 0.00 O +HETATM 9 C7 UNL 1 -2.075 -0.418 -0.052 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.048 -1.523 -0.861 1.00 0.00 C +HETATM 11 C9 UNL 1 -3.189 -2.047 -1.470 1.00 0.00 C +HETATM 12 C10 UNL 1 -4.395 -1.448 -1.264 1.00 0.00 C +HETATM 13 C11 UNL 1 -4.466 -0.350 -0.467 1.00 0.00 C +HETATM 14 C12 UNL 1 -5.704 0.257 -0.260 1.00 0.00 C +HETATM 15 C13 UNL 1 -5.830 1.369 0.536 1.00 0.00 C +HETATM 16 C14 UNL 1 -4.718 1.892 1.139 1.00 0.00 C +HETATM 17 C15 UNL 1 -3.483 1.284 0.930 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.343 0.163 0.131 1.00 0.00 C +HETATM 19 O2 UNL 1 0.896 1.367 -1.079 1.00 0.00 O +HETATM 20 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL +HETATM 21 H1 UNL 1 4.741 -1.783 0.253 1.00 0.00 H +HETATM 22 H2 UNL 1 5.494 -1.296 1.862 1.00 0.00 H +HETATM 23 H3 UNL 1 3.712 -1.416 1.647 1.00 0.00 H +HETATM 24 H4 UNL 1 5.043 0.984 1.431 1.00 0.00 H +HETATM 25 H5 UNL 1 6.421 0.554 -0.318 1.00 0.00 H +HETATM 26 H6 UNL 1 5.075 1.304 -1.205 1.00 0.00 H +HETATM 27 H7 UNL 1 5.307 -0.508 -1.202 1.00 0.00 H +HETATM 28 H8 UNL 1 2.748 0.390 1.488 1.00 0.00 H +HETATM 29 H9 UNL 1 3.061 -0.015 -1.395 1.00 0.00 H +HETATM 30 H10 UNL 1 2.746 -1.302 -0.231 1.00 0.00 H +HETATM 31 H11 UNL 1 0.705 -0.690 -1.331 1.00 0.00 H +HETATM 32 H12 UNL 1 0.572 -1.004 1.223 1.00 0.00 H +HETATM 33 H13 UNL 1 0.747 0.744 1.342 1.00 0.00 H +HETATM 34 H14 UNL 1 -1.135 -2.046 -1.055 1.00 0.00 H +HETATM 35 H15 UNL 1 -3.136 -2.923 -2.106 1.00 0.00 H +HETATM 36 H16 UNL 1 -5.275 -1.860 -1.739 1.00 0.00 H +HETATM 37 H17 UNL 1 -6.579 -0.179 -0.752 1.00 0.00 H +HETATM 38 H18 UNL 1 -6.822 1.789 0.653 1.00 0.00 H +HETATM 39 H19 UNL 1 -4.843 2.764 1.758 1.00 0.00 H +HETATM 40 H20 UNL 1 -2.647 1.727 1.420 1.00 0.00 H +HETATM 41 H21 UNL 1 1.753 1.868 -1.038 1.00 0.00 H +HETATM 42 H22 UNL 1 -0.683 0.000 0.000 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 4 24 +CONECT 3 25 26 27 +CONECT 4 5 28 +CONECT 5 6 29 30 +CONECT 6 7 19 31 +CONECT 7 8 32 33 +CONECT 8 9 +CONECT 9 10 10 18 +CONECT 10 11 34 +CONECT 11 12 12 35 +CONECT 12 13 36 +CONECT 13 14 14 18 +CONECT 14 15 37 +CONECT 15 16 16 38 +CONECT 16 17 39 +CONECT 17 18 18 40 +CONECT 19 41 +CONECT 20 42 +END diff --git a/structures_3d/ZMRUPTIKESYGQW-UQKRIMTDSA-N.sdf b/structures_3d/ZMRUPTIKESYGQW-UQKRIMTDSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..50109e25c0d3a58da70a7148f713da2658dd3480 --- /dev/null +++ b/structures_3d/ZMRUPTIKESYGQW-UQKRIMTDSA-N.sdf @@ -0,0 +1,89 @@ + + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + 4.6607 -1.1254 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5735 0.3132 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3513 0.4289 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1709 0.6427 0.5444 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5567 -0.2379 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0854 0.0494 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3072 -0.0576 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0369 0.1699 0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0754 -0.4183 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0480 -1.5231 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1893 -2.0466 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3949 -1.4484 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4664 -0.3501 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7039 0.2574 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8297 1.3694 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7179 1.8922 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4832 1.2836 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3428 0.1631 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8962 1.3673 -1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6828 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7406 -1.7829 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4941 -1.2961 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7124 -1.4156 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0431 0.9841 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4210 0.5539 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0745 1.3041 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3072 -0.5083 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7476 0.3899 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0609 -0.0152 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7462 -1.3022 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7048 -0.6897 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5722 -1.0044 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7470 0.7444 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1355 -2.0465 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1365 -2.9230 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2751 -1.8596 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5788 -0.1785 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8222 1.7891 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8427 2.7643 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6471 1.7267 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7526 1.8677 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 6 19 1 0 + 18 9 1 0 + 18 13 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 2 24 1 0 + 3 25 1 0 + 3 26 1 0 + 3 27 1 0 + 4 28 1 0 + 5 29 1 0 + 5 30 1 0 + 6 31 1 0 + 7 32 1 0 + 7 33 1 0 + 10 34 1 0 + 11 35 1 0 + 12 36 1 0 + 14 37 1 0 + 15 38 1 0 + 16 39 1 0 + 17 40 1 0 + 19 41 1 0 + 20 42 1 0 +M END diff --git a/structures_3d/ZMRUPTIKESYGQW-UQKRIMTDSA-N.xyz b/structures_3d/ZMRUPTIKESYGQW-UQKRIMTDSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..25ca7c6877db7db2b1571dcffb4e0dbf28cc1f50 --- /dev/null +++ b/structures_3d/ZMRUPTIKESYGQW-UQKRIMTDSA-N.xyz @@ -0,0 +1,44 @@ +42 + +C 4.660724 -1.125374 1.156634 +C 4.573472 0.313183 0.682023 +C 5.351330 0.428926 -0.595908 +N 3.170853 0.642705 0.544371 +C 2.556653 -0.237945 -0.414990 +C 1.085404 0.049384 -0.615227 +C 0.307235 -0.057607 0.667406 +O -1.036897 0.169862 0.586525 +C -2.075392 -0.418317 -0.051715 +C -2.047952 -1.523070 -0.861031 +C -3.189271 -2.046550 -1.469967 +C -4.394858 -1.448363 -1.263677 +C -4.466391 -0.350128 -0.467131 +C -5.703906 0.257380 -0.259793 +C -5.829716 1.369432 0.536471 +C -4.717897 1.892169 1.138842 +C -3.483164 1.283552 0.930139 +C -3.342822 0.163121 0.130511 +O 0.896195 1.367283 -1.079243 +Cl 0.682825 0.000000 0.000000 +H 4.740619 -1.782921 0.253353 +H 5.494071 -1.296128 1.861977 +H 3.712397 -1.415593 1.646913 +H 5.043147 0.984135 1.430784 +H 6.420997 0.553937 -0.317834 +H 5.074533 1.304070 -1.205318 +H 5.307191 -0.508282 -1.201732 +H 2.747606 0.389894 1.488494 +H 3.060896 -0.015178 -1.394838 +H 2.746173 -1.302234 -0.231372 +H 0.704828 -0.689707 -1.331168 +H 0.572249 -1.004420 1.223082 +H 0.746998 0.744439 1.342021 +H -1.135477 -2.046460 -1.054742 +H -3.136454 -2.922962 -2.106453 +H -5.275145 -1.859620 -1.738847 +H -6.578798 -0.178541 -0.751974 +H -6.822182 1.789077 0.652843 +H -4.842730 2.764292 1.758267 +H -2.647149 1.726651 1.419986 +H 1.752631 1.867734 -1.037682 +H -0.682825 0.000000 0.000000 diff --git a/structures_3d/ZMXDDKWLCZADIW-UHFFFAOYSA-N.pdb b/structures_3d/ZMXDDKWLCZADIW-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..15ca19d3c9e4870433bac9762aa070294f2aeda2 --- /dev/null +++ b/structures_3d/ZMXDDKWLCZADIW-UHFFFAOYSA-N.pdb @@ -0,0 +1,17 @@ +HETATM 1 C1 UNL 1 1.279 -0.259 -0.427 1.00 0.00 C +HETATM 2 N1 UNL 1 -0.009 0.111 0.127 1.00 0.00 N +HETATM 3 C2 UNL 1 -1.118 -0.799 -0.072 1.00 0.00 C +HETATM 4 C3 UNL 1 -0.198 1.365 0.670 1.00 0.00 C +HETATM 5 O1 UNL 1 0.653 2.238 0.780 1.00 0.00 O +HETATM 6 H1 UNL 1 1.562 -1.243 -0.044 1.00 0.00 H +HETATM 7 H2 UNL 1 1.193 -0.301 -1.517 1.00 0.00 H +HETATM 8 H3 UNL 1 2.055 0.464 -0.160 1.00 0.00 H +HETATM 9 H4 UNL 1 -2.022 -0.431 0.421 1.00 0.00 H +HETATM 10 H5 UNL 1 -0.856 -1.777 0.342 1.00 0.00 H +HETATM 11 H6 UNL 1 -1.310 -0.892 -1.145 1.00 0.00 H +HETATM 12 H7 UNL 1 -1.229 1.525 1.025 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 4 +CONECT 3 9 10 11 +CONECT 4 5 5 12 +END diff --git a/structures_3d/ZMXDDKWLCZADIW-UHFFFAOYSA-N.sdf b/structures_3d/ZMXDDKWLCZADIW-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b5b6690b77dc944706ceb56e4b0b17e49324a6d9 --- /dev/null +++ b/structures_3d/ZMXDDKWLCZADIW-UHFFFAOYSA-N.sdf @@ -0,0 +1,28 @@ + + RDKit 3D + + 12 11 0 0 0 0 0 0 0 0999 V2000 + 1.2793 -0.2588 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0086 0.1107 0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1181 -0.7989 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1982 1.3646 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6529 2.2375 0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5619 -1.2433 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1930 -0.3011 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0546 0.4640 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0223 -0.4310 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8556 -1.7768 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3097 -0.8923 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2294 1.5254 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 3 9 1 0 + 3 10 1 0 + 3 11 1 0 + 4 12 1 0 +M END diff --git a/structures_3d/ZMXDDKWLCZADIW-UHFFFAOYSA-N.xyz b/structures_3d/ZMXDDKWLCZADIW-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..566ed0876144bbc06127dda1604f6f35159277a7 --- /dev/null +++ b/structures_3d/ZMXDDKWLCZADIW-UHFFFAOYSA-N.xyz @@ -0,0 +1,14 @@ +12 + +C 1.279295 -0.258784 -0.427388 +N -0.008569 0.110701 0.126814 +C -1.118057 -0.798940 -0.071685 +C -0.198184 1.364612 0.669661 +O 0.652864 2.237523 0.779581 +H 1.561934 -1.243306 -0.043807 +H 1.193029 -0.301073 -1.517063 +H 2.054623 0.463957 -0.159747 +H -2.022271 -0.431002 0.420976 +H -0.855648 -1.776805 0.341705 +H -1.309663 -0.892288 -1.144539 +H -1.229353 1.525406 1.025492 diff --git a/structures_3d/ZNCPFRVNHGOPAG-UHFFFAOYSA-L.pdb b/structures_3d/ZNCPFRVNHGOPAG-UHFFFAOYSA-L.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fa5f93d829139ceb8b3b56d14f9697d762b53f0c --- /dev/null +++ b/structures_3d/ZNCPFRVNHGOPAG-UHFFFAOYSA-L.pdb @@ -0,0 +1,9 @@ +HETATM 1 C1 UNL 1 -0.771 -0.057 -0.102 1.00 0.00 C +HETATM 2 O1 UNL 1 -1.247 -1.235 -0.280 1.00 0.00 O +HETATM 3 C2 UNL 1 0.771 0.057 0.102 1.00 0.00 C +HETATM 4 O2 UNL 1 1.247 1.235 0.280 1.00 0.00 O +HETATM 5 O3 UNL 1 1.441 -1.037 0.075 1.00 0.00 O1- +HETATM 6 O4 UNL 1 -1.441 1.037 -0.075 1.00 0.00 O1- +CONECT 1 2 2 3 6 +CONECT 3 4 4 5 +END diff --git a/structures_3d/ZNCPFRVNHGOPAG-UHFFFAOYSA-L.sdf b/structures_3d/ZNCPFRVNHGOPAG-UHFFFAOYSA-L.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8b2e709de3623e4b2fe7cfd2606147556c4c0ca0 --- /dev/null +++ b/structures_3d/ZNCPFRVNHGOPAG-UHFFFAOYSA-L.sdf @@ -0,0 +1,17 @@ + + RDKit 3D + + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.7709 -0.0567 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2470 -1.2347 -0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7709 0.0567 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2470 1.2347 0.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4413 -1.0369 0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4412 1.0369 -0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 1 6 1 0 +M CHG 2 5 -1 6 -1 +M END diff --git a/structures_3d/ZNCPFRVNHGOPAG-UHFFFAOYSA-L.xyz b/structures_3d/ZNCPFRVNHGOPAG-UHFFFAOYSA-L.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5368ad6a13efaf1e733ad4429dadd05d41490a70 --- /dev/null +++ b/structures_3d/ZNCPFRVNHGOPAG-UHFFFAOYSA-L.xyz @@ -0,0 +1,8 @@ +6 + +C -0.770903 -0.056728 -0.101726 +O -1.246985 -1.234726 -0.280014 +C 0.770902 0.056728 0.101726 +O 1.246970 1.234714 0.280137 +O 1.441252 -1.036897 0.074593 +O -1.441237 1.036910 -0.074716 diff --git a/structures_3d/ZNEOHLHCKGUAEB-UHFFFAOYSA-N.pdb b/structures_3d/ZNEOHLHCKGUAEB-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..23874a239877cddd5632f88b4b1eef2621c144a0 --- /dev/null +++ b/structures_3d/ZNEOHLHCKGUAEB-UHFFFAOYSA-N.pdb @@ -0,0 +1,35 @@ +HETATM 1 C1 UNL 1 -1.735 1.422 -0.107 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.146 0.019 0.000 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -1.634 -0.788 -1.199 1.00 0.00 C +HETATM 4 C3 UNL 1 -1.630 -0.595 1.310 1.00 0.00 C +HETATM 5 C4 UNL 1 0.375 0.026 -0.003 1.00 0.00 C +HETATM 6 C5 UNL 1 1.122 1.209 -0.094 1.00 0.00 C +HETATM 7 C6 UNL 1 2.521 1.171 -0.094 1.00 0.00 C +HETATM 8 C7 UNL 1 3.192 -0.044 -0.001 1.00 0.00 C +HETATM 9 C8 UNL 1 2.467 -1.227 0.091 1.00 0.00 C +HETATM 10 C9 UNL 1 1.070 -1.192 0.090 1.00 0.00 C +HETATM 11 H1 UNL 1 -1.418 1.874 -1.052 1.00 0.00 H +HETATM 12 H2 UNL 1 -2.827 1.335 -0.099 1.00 0.00 H +HETATM 13 H3 UNL 1 -1.415 2.013 0.757 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.213 -0.351 -2.111 1.00 0.00 H +HETATM 15 H5 UNL 1 -1.330 -1.832 -1.089 1.00 0.00 H +HETATM 16 H6 UNL 1 -2.727 -0.733 -1.224 1.00 0.00 H +HETATM 17 H7 UNL 1 -1.326 -1.644 1.360 1.00 0.00 H +HETATM 18 H8 UNL 1 -2.723 -0.537 1.329 1.00 0.00 H +HETATM 19 H9 UNL 1 -1.207 -0.024 2.143 1.00 0.00 H +HETATM 20 H10 UNL 1 0.668 2.191 -0.169 1.00 0.00 H +HETATM 21 H11 UNL 1 3.092 2.096 -0.165 1.00 0.00 H +HETATM 22 H12 UNL 1 4.281 -0.068 -0.001 1.00 0.00 H +HETATM 23 H13 UNL 1 2.993 -2.178 0.163 1.00 0.00 H +HETATM 24 H14 UNL 1 0.551 -2.144 0.164 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 4 5 +CONECT 3 14 15 16 +CONECT 4 17 18 19 +CONECT 5 6 6 10 +CONECT 6 7 20 +CONECT 7 8 8 21 +CONECT 8 9 22 +CONECT 9 10 10 23 +CONECT 10 24 +END diff --git a/structures_3d/ZNEOHLHCKGUAEB-UHFFFAOYSA-N.sdf b/structures_3d/ZNEOHLHCKGUAEB-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..26fe8f668feeb91ab9ae3c8f52f260017e10f4bf --- /dev/null +++ b/structures_3d/ZNEOHLHCKGUAEB-UHFFFAOYSA-N.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + -1.7351 1.4219 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1456 0.0191 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6338 -0.7876 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6303 -0.5948 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3746 0.0264 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1218 1.2087 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5212 1.1714 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1919 -0.0440 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4672 -1.2267 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0697 -1.1925 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4177 1.8744 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8270 1.3355 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4152 2.0133 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2134 -0.3510 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3296 -1.8322 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7269 -0.7334 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3262 -1.6441 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7234 -0.5372 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2074 -0.0242 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6685 2.1909 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0924 2.0960 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2806 -0.0684 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9928 -2.1776 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5510 -2.1439 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 5 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 3 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 4 19 1 0 + 6 20 1 0 + 7 21 1 0 + 8 22 1 0 + 9 23 1 0 + 10 24 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/ZNEOHLHCKGUAEB-UHFFFAOYSA-N.xyz b/structures_3d/ZNEOHLHCKGUAEB-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4b4903d4b919126cacceec46bacdd171a7143078 --- /dev/null +++ b/structures_3d/ZNEOHLHCKGUAEB-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C -1.735053 1.421862 -0.106814 +N -1.145584 0.019106 0.000134 +C -1.633774 -0.787554 -1.198799 +C -1.630268 -0.594839 1.309571 +C 0.374567 0.026418 -0.002553 +C 1.121757 1.208744 -0.094441 +C 2.521240 1.171351 -0.093527 +C 3.191931 -0.043986 -0.001085 +C 2.467204 -1.226714 0.090804 +C 1.069663 -1.192471 0.090128 +H -1.417728 1.874370 -1.051766 +H -2.827003 1.335489 -0.098653 +H -1.415201 2.013338 0.757041 +H -1.213368 -0.350996 -2.110510 +H -1.329648 -1.832209 -1.089019 +H -2.726924 -0.733389 -1.223890 +H -1.326232 -1.644070 1.359807 +H -2.723356 -0.537238 1.329133 +H -1.207419 -0.024230 2.142724 +H 0.668462 2.190922 -0.169271 +H 3.092386 2.096028 -0.165373 +H 4.280604 -0.068435 -0.000729 +H 2.992782 -2.177583 0.163130 +H 0.550962 -2.143913 0.163957 diff --git a/structures_3d/ZNKXTIAQRUWLRL-UHFFFAOYSA-M.pdb b/structures_3d/ZNKXTIAQRUWLRL-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..02fb9e49b8034618e451e6a239bf2713f254d0f0 --- /dev/null +++ b/structures_3d/ZNKXTIAQRUWLRL-UHFFFAOYSA-M.pdb @@ -0,0 +1,9 @@ +HETATM 1 O1 UNL 1 -2.968 0.621 0.438 1.00 0.00 O +HETATM 2 NA1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 NA1+ +HETATM 3 S1 UNL 1 -2.245 2.377 -0.867 1.00 0.00 S1- +HETATM 4 H1 UNL 1 -2.709 1.344 -0.152 1.00 0.00 H +HETATM 5 H2 UNL 1 -2.352 0.693 1.182 1.00 0.00 H +HETATM 6 H3 UNL 1 -1.204 3.007 -0.275 1.00 0.00 H +CONECT 1 4 5 +CONECT 3 6 +END diff --git a/structures_3d/ZNKXTIAQRUWLRL-UHFFFAOYSA-M.sdf b/structures_3d/ZNKXTIAQRUWLRL-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1a3b3b2589b41cca6c73e1cd8efdaf12112cf7d7 --- /dev/null +++ b/structures_3d/ZNKXTIAQRUWLRL-UHFFFAOYSA-M.sdf @@ -0,0 +1,15 @@ + + RDKit 3D + + 6 3 0 0 0 0 0 0 0 0999 V2000 + -2.9682 0.6210 0.4381 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Na 0 0 0 0 0 15 0 0 0 0 0 0 + -2.2448 2.3766 -0.8675 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7088 1.3442 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3516 0.6934 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2043 3.0068 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 + 1 5 1 0 + 3 6 1 0 +M CHG 2 2 1 3 -1 +M END diff --git a/structures_3d/ZNKXTIAQRUWLRL-UHFFFAOYSA-M.xyz b/structures_3d/ZNKXTIAQRUWLRL-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..af2fe91a87611cf72f167bd1a45c8835393e5111 --- /dev/null +++ b/structures_3d/ZNKXTIAQRUWLRL-UHFFFAOYSA-M.xyz @@ -0,0 +1,8 @@ +6 + +O -2.968232 0.620955 0.438141 +Na -4.990559 0.713629 -2.431906 +S -2.244827 2.376580 -0.867453 +H -2.708791 1.344243 -0.152202 +H -2.351552 0.693365 1.182065 +H -1.204337 3.006753 -0.274607 diff --git a/structures_3d/ZOCUNLOILFJUEU-UHFFFAOYSA-N.pdb b/structures_3d/ZOCUNLOILFJUEU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..70197f07de58965113d4ebc2bbf437be6495ef31 --- /dev/null +++ b/structures_3d/ZOCUNLOILFJUEU-UHFFFAOYSA-N.pdb @@ -0,0 +1,113 @@ +HETATM 1 C1 UNL 1 0.243 -1.165 2.246 1.00 0.00 C +HETATM 2 C2 UNL 1 1.745 -0.963 2.473 1.00 0.00 C +HETATM 3 C3 UNL 1 2.527 -0.285 1.342 1.00 0.00 C +HETATM 4 C4 UNL 1 2.422 -1.016 0.005 1.00 0.00 C +HETATM 5 C5 UNL 1 3.289 -0.404 -1.105 1.00 0.00 C +HETATM 6 C6 UNL 1 4.796 -0.675 -0.963 1.00 0.00 C +HETATM 7 C7 UNL 1 5.566 0.537 -0.433 1.00 0.00 C +HETATM 8 N1 UNL 1 7.079 0.330 -0.376 1.00 0.00 N1+ +HETATM 9 C8 UNL 1 7.721 0.121 -1.777 1.00 0.00 C +HETATM 10 C9 UNL 1 9.264 0.017 -1.629 1.00 0.00 C +HETATM 11 N2 UNL 1 9.733 0.122 -0.223 1.00 0.00 N +HETATM 12 C10 UNL 1 9.275 1.431 0.305 1.00 0.00 C +HETATM 13 C11 UNL 1 7.737 1.615 0.233 1.00 0.00 C +HETATM 14 C12 UNL 1 9.060 -0.942 0.567 1.00 0.00 C +HETATM 15 C13 UNL 1 7.508 -0.864 0.519 1.00 0.00 C +HETATM 16 C14 UNL 1 -0.531 0.137 2.015 1.00 0.00 C +HETATM 17 C15 UNL 1 -2.045 -0.110 2.034 1.00 0.00 C +HETATM 18 C16 UNL 1 -2.872 1.174 1.906 1.00 0.00 C +HETATM 19 C17 UNL 1 -2.769 1.896 0.561 1.00 0.00 C +HETATM 20 C18 UNL 1 -3.250 1.122 -0.674 1.00 0.00 C +HETATM 21 C19 UNL 1 -4.776 1.077 -0.869 1.00 0.00 C +HETATM 22 C20 UNL 1 -5.450 -0.104 -0.169 1.00 0.00 C +HETATM 23 N3 UNL 1 -6.940 -0.237 -0.485 1.00 0.00 N1+ +HETATM 24 C21 UNL 1 -7.771 1.011 -0.077 1.00 0.00 C +HETATM 25 C22 UNL 1 -9.274 0.749 -0.376 1.00 0.00 C +HETATM 26 N4 UNL 1 -9.543 -0.602 -0.934 1.00 0.00 N +HETATM 27 C23 UNL 1 -8.754 -0.748 -2.185 1.00 0.00 C +HETATM 28 C24 UNL 1 -7.229 -0.525 -1.986 1.00 0.00 C +HETATM 29 C25 UNL 1 -9.032 -1.600 0.037 1.00 0.00 C +HETATM 30 C26 UNL 1 -7.516 -1.449 0.326 1.00 0.00 C +HETATM 31 H1 UNL 1 0.076 -1.848 1.406 1.00 0.00 H +HETATM 32 H2 UNL 1 -0.161 -1.669 3.134 1.00 0.00 H +HETATM 33 H3 UNL 1 2.195 -1.944 2.669 1.00 0.00 H +HETATM 34 H4 UNL 1 1.887 -0.375 3.389 1.00 0.00 H +HETATM 35 H5 UNL 1 3.575 -0.244 1.655 1.00 0.00 H +HETATM 36 H6 UNL 1 2.194 0.753 1.226 1.00 0.00 H +HETATM 37 H7 UNL 1 1.380 -0.986 -0.336 1.00 0.00 H +HETATM 38 H8 UNL 1 2.680 -2.074 0.132 1.00 0.00 H +HETATM 39 H9 UNL 1 2.961 -0.863 -2.047 1.00 0.00 H +HETATM 40 H10 UNL 1 3.084 0.669 -1.201 1.00 0.00 H +HETATM 41 H11 UNL 1 4.956 -1.554 -0.329 1.00 0.00 H +HETATM 42 H12 UNL 1 5.172 -0.931 -1.959 1.00 0.00 H +HETATM 43 H13 UNL 1 5.247 0.789 0.583 1.00 0.00 H +HETATM 44 H14 UNL 1 5.395 1.410 -1.074 1.00 0.00 H +HETATM 45 H15 UNL 1 7.431 0.977 -2.397 1.00 0.00 H +HETATM 46 H16 UNL 1 7.314 -0.805 -2.192 1.00 0.00 H +HETATM 47 H17 UNL 1 9.741 0.797 -2.237 1.00 0.00 H +HETATM 48 H18 UNL 1 9.607 -0.933 -2.059 1.00 0.00 H +HETATM 49 H19 UNL 1 9.766 2.243 -0.245 1.00 0.00 H +HETATM 50 H20 UNL 1 9.608 1.544 1.345 1.00 0.00 H +HETATM 51 H21 UNL 1 7.465 2.453 -0.418 1.00 0.00 H +HETATM 52 H22 UNL 1 7.304 1.753 1.230 1.00 0.00 H +HETATM 53 H23 UNL 1 9.395 -0.893 1.611 1.00 0.00 H +HETATM 54 H24 UNL 1 9.386 -1.926 0.206 1.00 0.00 H +HETATM 55 H25 UNL 1 7.079 -0.694 1.513 1.00 0.00 H +HETATM 56 H26 UNL 1 7.097 -1.775 0.076 1.00 0.00 H +HETATM 57 H27 UNL 1 -0.271 0.861 2.796 1.00 0.00 H +HETATM 58 H28 UNL 1 -0.235 0.571 1.054 1.00 0.00 H +HETATM 59 H29 UNL 1 -2.311 -0.581 2.989 1.00 0.00 H +HETATM 60 H30 UNL 1 -2.320 -0.826 1.253 1.00 0.00 H +HETATM 61 H31 UNL 1 -3.919 0.947 2.123 1.00 0.00 H +HETATM 62 H32 UNL 1 -2.556 1.871 2.693 1.00 0.00 H +HETATM 63 H33 UNL 1 -1.722 2.182 0.397 1.00 0.00 H +HETATM 64 H34 UNL 1 -3.323 2.840 0.628 1.00 0.00 H +HETATM 65 H35 UNL 1 -2.821 0.115 -0.712 1.00 0.00 H +HETATM 66 H36 UNL 1 -2.839 1.651 -1.545 1.00 0.00 H +HETATM 67 H37 UNL 1 -5.211 2.028 -0.545 1.00 0.00 H +HETATM 68 H38 UNL 1 -4.949 1.001 -1.948 1.00 0.00 H +HETATM 69 H39 UNL 1 -5.378 -0.010 0.917 1.00 0.00 H +HETATM 70 H40 UNL 1 -4.981 -1.048 -0.469 1.00 0.00 H +HETATM 71 H41 UNL 1 -7.406 1.858 -0.666 1.00 0.00 H +HETATM 72 H42 UNL 1 -7.592 1.181 0.990 1.00 0.00 H +HETATM 73 H43 UNL 1 -9.857 0.891 0.543 1.00 0.00 H +HETATM 74 H44 UNL 1 -9.644 1.511 -1.073 1.00 0.00 H +HETATM 75 H45 UNL 1 -8.922 -1.745 -2.613 1.00 0.00 H +HETATM 76 H46 UNL 1 -9.130 -0.044 -2.938 1.00 0.00 H +HETATM 77 H47 UNL 1 -6.648 -1.411 -2.263 1.00 0.00 H +HETATM 78 H48 UNL 1 -6.896 0.346 -2.558 1.00 0.00 H +HETATM 79 H49 UNL 1 -9.233 -2.613 -0.333 1.00 0.00 H +HETATM 80 H50 UNL 1 -9.592 -1.520 0.977 1.00 0.00 H +HETATM 81 H51 UNL 1 -6.958 -2.337 0.010 1.00 0.00 H +HETATM 82 H52 UNL 1 -7.331 -1.242 1.385 1.00 0.00 H +CONECT 1 2 16 31 32 +CONECT 2 3 33 34 +CONECT 3 4 35 36 +CONECT 4 5 37 38 +CONECT 5 6 39 40 +CONECT 6 7 41 42 +CONECT 7 8 43 44 +CONECT 8 9 13 15 +CONECT 9 10 45 46 +CONECT 10 11 47 48 +CONECT 11 12 14 +CONECT 12 13 49 50 +CONECT 13 51 52 +CONECT 14 15 53 54 +CONECT 15 55 56 +CONECT 16 17 57 58 +CONECT 17 18 59 60 +CONECT 18 19 61 62 +CONECT 19 20 63 64 +CONECT 20 21 65 66 +CONECT 21 22 67 68 +CONECT 22 23 69 70 +CONECT 23 24 28 30 +CONECT 24 25 71 72 +CONECT 25 26 73 74 +CONECT 26 27 29 +CONECT 27 28 75 76 +CONECT 28 77 78 +CONECT 29 30 79 80 +CONECT 30 81 82 +END diff --git a/structures_3d/ZOCUNLOILFJUEU-UHFFFAOYSA-N.sdf b/structures_3d/ZOCUNLOILFJUEU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d4e1481611529f10b5bb5da433d3ebed6d1c9a2a --- /dev/null +++ b/structures_3d/ZOCUNLOILFJUEU-UHFFFAOYSA-N.sdf @@ -0,0 +1,173 @@ + + RDKit 3D + + 82 85 0 0 0 0 0 0 0 0999 V2000 + 0.2426 -1.1648 2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7447 -0.9627 2.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5269 -0.2849 1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4223 -1.0160 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2885 -0.4041 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7962 -0.6754 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5663 0.5372 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0787 0.3300 -0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7211 0.1210 -1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2640 0.0169 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7332 0.1222 -0.2227 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2747 1.4309 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7373 1.6147 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0597 -0.9417 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5084 -0.8637 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5308 0.1369 2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0452 -0.1097 2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8720 1.1742 1.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7686 1.8957 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2503 1.1217 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7756 1.0770 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4498 -0.1040 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9399 -0.2374 -0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7707 1.0108 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2737 0.7490 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5434 -0.6024 -0.9343 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7538 -0.7483 -2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2292 -0.5246 -1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0316 -1.6002 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5165 -1.4488 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0757 -1.8482 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1606 -1.6689 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1952 -1.9439 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8874 -0.3747 3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5754 -0.2437 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1937 0.7526 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3802 -0.9862 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6798 -2.0740 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9610 -0.8628 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0836 0.6687 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9556 -1.5535 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1725 -0.9309 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2474 0.7892 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3953 1.4096 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4308 0.9767 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3145 -0.8052 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7411 0.7972 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6075 -0.9333 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7661 2.2429 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6076 1.5441 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4646 2.4530 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3042 1.7533 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3947 -0.8935 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3859 -1.9255 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0791 -0.6942 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0966 -1.7754 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2714 0.8614 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2353 0.5706 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3110 -0.5812 2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3204 -0.8259 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9194 0.9472 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5559 1.8709 2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7224 2.1820 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3228 2.8402 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8213 0.1154 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8392 1.6513 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2110 2.0276 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9494 1.0012 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3778 -0.0103 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9807 -1.0485 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4062 1.8581 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5925 1.1814 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8573 0.8915 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6443 1.5110 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9220 -1.7454 -2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1296 -0.0440 -2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6483 -1.4107 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8956 0.3457 -2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2330 -2.6134 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5924 -1.5200 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9583 -2.3369 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3310 -1.2419 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 11 14 1 0 + 14 15 1 0 + 1 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 26 29 1 0 + 29 30 1 0 + 13 8 1 0 + 28 23 1 0 + 15 8 1 0 + 30 23 1 0 + 1 31 1 0 + 1 32 1 0 + 2 33 1 0 + 2 34 1 0 + 3 35 1 0 + 3 36 1 0 + 4 37 1 0 + 4 38 1 0 + 5 39 1 0 + 5 40 1 0 + 6 41 1 0 + 6 42 1 0 + 7 43 1 0 + 7 44 1 0 + 9 45 1 0 + 9 46 1 0 + 10 47 1 0 + 10 48 1 0 + 12 49 1 0 + 12 50 1 0 + 13 51 1 0 + 13 52 1 0 + 14 53 1 0 + 14 54 1 0 + 15 55 1 0 + 15 56 1 0 + 16 57 1 0 + 16 58 1 0 + 17 59 1 0 + 17 60 1 0 + 18 61 1 0 + 18 62 1 0 + 19 63 1 0 + 19 64 1 0 + 20 65 1 0 + 20 66 1 0 + 21 67 1 0 + 21 68 1 0 + 22 69 1 0 + 22 70 1 0 + 24 71 1 0 + 24 72 1 0 + 25 73 1 0 + 25 74 1 0 + 27 75 1 0 + 27 76 1 0 + 28 77 1 0 + 28 78 1 0 + 29 79 1 0 + 29 80 1 0 + 30 81 1 0 + 30 82 1 0 +M CHG 2 8 1 23 1 +M END diff --git a/structures_3d/ZOCUNLOILFJUEU-UHFFFAOYSA-N.xyz b/structures_3d/ZOCUNLOILFJUEU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4c0c526b5dd7236b3de167cf3833aa106513047b --- /dev/null +++ b/structures_3d/ZOCUNLOILFJUEU-UHFFFAOYSA-N.xyz @@ -0,0 +1,84 @@ +82 + +C 0.242644 -1.164833 2.246255 +C 1.744725 -0.962735 2.473366 +C 2.526868 -0.284907 1.342170 +C 2.422325 -1.015987 0.004651 +C 3.288546 -0.404078 -1.104830 +C 4.796215 -0.675398 -0.962753 +C 5.566254 0.537206 -0.432957 +N 7.078706 0.330035 -0.376197 +C 7.721126 0.121033 -1.777454 +C 9.263972 0.016853 -1.629117 +N 9.733188 0.122199 -0.222743 +C 9.274661 1.430858 0.305408 +C 7.737273 1.614702 0.233438 +C 9.059678 -0.941736 0.566952 +C 7.508442 -0.863748 0.519334 +C -0.530752 0.136924 2.015270 +C -2.045188 -0.109727 2.034037 +C -2.872045 1.174216 1.905627 +C -2.768615 1.895650 0.560690 +C -3.250305 1.121730 -0.674214 +C -4.775592 1.076974 -0.869425 +C -5.449777 -0.103992 -0.168997 +N -6.939872 -0.237379 -0.485260 +C -7.770698 1.010821 -0.077184 +C -9.273725 0.749029 -0.375619 +N -9.543368 -0.602410 -0.934338 +C -8.753809 -0.748281 -2.185031 +C -7.229191 -0.524557 -1.985573 +C -9.031567 -1.600151 0.037275 +C -7.516477 -1.448841 0.325650 +H 0.075706 -1.848235 1.405569 +H -0.160616 -1.668900 3.133631 +H 2.195234 -1.943923 2.669478 +H 1.887364 -0.374741 3.388973 +H 3.575424 -0.243689 1.654643 +H 2.193736 0.752598 1.225810 +H 1.380202 -0.986234 -0.336251 +H 2.679839 -2.073979 0.132483 +H 2.960978 -0.862811 -2.047246 +H 3.083644 0.668675 -1.200838 +H 4.955629 -1.553547 -0.329132 +H 5.172453 -0.930867 -1.959325 +H 5.247372 0.789170 0.582728 +H 5.395322 1.409608 -1.073728 +H 7.430754 0.976726 -2.396711 +H 7.314486 -0.805210 -2.192358 +H 9.741130 0.797236 -2.236524 +H 9.607483 -0.933323 -2.058749 +H 9.766126 2.242934 -0.244675 +H 9.607550 1.544064 1.344925 +H 7.464644 2.452986 -0.417648 +H 7.304242 1.753315 1.230500 +H 9.394669 -0.893491 1.610669 +H 9.385920 -1.925509 0.205846 +H 7.079090 -0.694169 1.512770 +H 7.096570 -1.775369 0.076326 +H -0.271383 0.861424 2.796451 +H -0.235335 0.570560 1.054355 +H -2.311000 -0.581244 2.988864 +H -2.320421 -0.825859 1.253035 +H -3.919421 0.947249 2.123281 +H -2.555938 1.870932 2.693012 +H -1.722383 2.181973 0.397216 +H -3.322837 2.840169 0.627852 +H -2.821328 0.115373 -0.712372 +H -2.839188 1.651292 -1.545322 +H -5.211044 2.027552 -0.545429 +H -4.949442 1.001153 -1.948391 +H -5.377817 -0.010260 0.917240 +H -4.980664 -1.048485 -0.468788 +H -7.406157 1.858143 -0.666335 +H -7.592495 1.181430 0.990214 +H -9.857293 0.891468 0.543393 +H -9.644270 1.510955 -1.073136 +H -8.921988 -1.745450 -2.612797 +H -9.129565 -0.043967 -2.938115 +H -6.648265 -1.410683 -2.262759 +H -6.895582 0.345696 -2.557983 +H -9.233032 -2.613433 -0.332852 +H -9.592432 -1.519967 0.977143 +H -6.958349 -2.336945 0.010032 +H -7.330966 -1.241858 1.385119 diff --git a/structures_3d/ZOHGEFNUHNMQEE-UHFFFAOYSA-N.pdb b/structures_3d/ZOHGEFNUHNMQEE-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e059feb0614fb4560d578873ce9f935d7995e1bd --- /dev/null +++ b/structures_3d/ZOHGEFNUHNMQEE-UHFFFAOYSA-N.pdb @@ -0,0 +1,132 @@ +HETATM 1 C1 UNL 1 -9.102 -1.358 -2.682 1.00 0.00 C +HETATM 2 O1 UNL 1 -8.804 -0.323 -1.757 1.00 0.00 O +HETATM 3 C2 UNL 1 -7.512 -0.238 -1.317 1.00 0.00 C +HETATM 4 C3 UNL 1 -6.473 -1.106 -1.645 1.00 0.00 C +HETATM 5 C4 UNL 1 -5.191 -0.906 -1.112 1.00 0.00 C +HETATM 6 C5 UNL 1 -4.922 0.165 -0.245 1.00 0.00 C +HETATM 7 C6 UNL 1 -5.977 1.030 0.075 1.00 0.00 C +HETATM 8 C7 UNL 1 -7.256 0.827 -0.454 1.00 0.00 C +HETATM 9 C8 UNL 1 -3.576 0.363 0.319 1.00 0.00 C +HETATM 10 C9 UNL 1 -2.881 1.568 0.145 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.587 1.769 0.666 1.00 0.00 C +HETATM 12 C11 UNL 1 -0.959 3.136 0.480 1.00 0.00 C +HETATM 13 C12 UNL 1 0.513 3.266 0.134 1.00 0.00 C +HETATM 14 C13 UNL 1 1.220 4.307 0.769 1.00 0.00 C +HETATM 15 C14 UNL 1 2.574 4.525 0.506 1.00 0.00 C +HETATM 16 C15 UNL 1 3.256 3.711 -0.395 1.00 0.00 C +HETATM 17 C16 UNL 1 2.582 2.675 -1.055 1.00 0.00 C +HETATM 18 C17 UNL 1 1.210 2.480 -0.800 1.00 0.00 C +HETATM 19 O2 UNL 1 0.603 1.473 -1.506 1.00 0.00 O +HETATM 20 C18 UNL 1 3.372 1.750 -1.962 1.00 0.00 C +HETATM 21 C19 UNL 1 3.982 0.591 -1.197 1.00 0.00 C +HETATM 22 C20 UNL 1 5.230 0.776 -0.584 1.00 0.00 C +HETATM 23 C21 UNL 1 5.806 -0.251 0.167 1.00 0.00 C +HETATM 24 C22 UNL 1 5.151 -1.473 0.322 1.00 0.00 C +HETATM 25 C23 UNL 1 3.894 -1.684 -0.269 1.00 0.00 C +HETATM 26 C24 UNL 1 3.261 -3.054 -0.108 1.00 0.00 C +HETATM 27 C25 UNL 1 1.772 -3.160 0.157 1.00 0.00 C +HETATM 28 C26 UNL 1 1.111 -2.449 1.170 1.00 0.00 C +HETATM 29 C27 UNL 1 -0.273 -2.570 1.385 1.00 0.00 C +HETATM 30 C28 UNL 1 -1.030 -1.657 2.327 1.00 0.00 C +HETATM 31 C29 UNL 1 -1.662 -0.491 1.592 1.00 0.00 C +HETATM 32 C30 UNL 1 -2.950 -0.651 1.053 1.00 0.00 C +HETATM 33 C31 UNL 1 -0.996 0.727 1.392 1.00 0.00 C +HETATM 34 O3 UNL 1 0.249 0.918 1.921 1.00 0.00 O +HETATM 35 C32 UNL 1 -0.993 -3.481 0.599 1.00 0.00 C +HETATM 36 C33 UNL 1 -0.348 -4.208 -0.402 1.00 0.00 C +HETATM 37 C34 UNL 1 1.020 -4.050 -0.628 1.00 0.00 C +HETATM 38 S1 UNL 1 -1.310 -5.277 -1.432 1.00 0.00 S +HETATM 39 O4 UNL 1 -0.481 -5.767 -2.513 1.00 0.00 O +HETATM 40 O5 UNL 1 -2.585 -4.636 -1.682 1.00 0.00 O +HETATM 41 O6 UNL 1 -1.585 -6.567 -0.499 1.00 0.00 O +HETATM 42 O7 UNL 1 1.825 -1.582 1.952 1.00 0.00 O +HETATM 43 C35 UNL 1 3.332 -0.646 -1.033 1.00 0.00 C +HETATM 44 O8 UNL 1 2.123 -0.877 -1.630 1.00 0.00 O +HETATM 45 S2 UNL 1 7.384 0.018 0.910 1.00 0.00 S +HETATM 46 O9 UNL 1 8.276 0.532 -0.105 1.00 0.00 O +HETATM 47 O10 UNL 1 7.736 -1.147 1.697 1.00 0.00 O +HETATM 48 O11 UNL 1 7.131 1.194 1.988 1.00 0.00 O +HETATM 49 S3 UNL 1 3.423 5.815 1.364 1.00 0.00 S +HETATM 50 O12 UNL 1 4.829 5.755 1.024 1.00 0.00 O +HETATM 51 O13 UNL 1 2.983 5.811 2.743 1.00 0.00 O +HETATM 52 O14 UNL 1 2.883 7.172 0.684 1.00 0.00 O +HETATM 53 H1 UNL 1 -8.969 -2.345 -2.223 1.00 0.00 H +HETATM 54 H2 UNL 1 -8.502 -1.262 -3.594 1.00 0.00 H +HETATM 55 H3 UNL 1 -10.156 -1.262 -2.964 1.00 0.00 H +HETATM 56 H4 UNL 1 -6.619 -1.957 -2.304 1.00 0.00 H +HETATM 57 H5 UNL 1 -4.398 -1.598 -1.393 1.00 0.00 H +HETATM 58 H6 UNL 1 -5.817 1.866 0.753 1.00 0.00 H +HETATM 59 H7 UNL 1 -8.062 1.506 -0.188 1.00 0.00 H +HETATM 60 H8 UNL 1 -3.367 2.370 -0.412 1.00 0.00 H +HETATM 61 H9 UNL 1 -1.166 3.685 1.410 1.00 0.00 H +HETATM 62 H10 UNL 1 -1.497 3.679 -0.311 1.00 0.00 H +HETATM 63 H11 UNL 1 0.713 4.945 1.493 1.00 0.00 H +HETATM 64 H12 UNL 1 4.320 3.868 -0.572 1.00 0.00 H +HETATM 65 H13 UNL 1 -0.362 1.588 -1.457 1.00 0.00 H +HETATM 66 H14 UNL 1 2.758 1.394 -2.800 1.00 0.00 H +HETATM 67 H15 UNL 1 4.172 2.319 -2.457 1.00 0.00 H +HETATM 68 H16 UNL 1 5.764 1.720 -0.691 1.00 0.00 H +HETATM 69 H17 UNL 1 5.621 -2.270 0.897 1.00 0.00 H +HETATM 70 H18 UNL 1 3.751 -3.586 0.722 1.00 0.00 H +HETATM 71 H19 UNL 1 3.520 -3.615 -1.016 1.00 0.00 H +HETATM 72 H20 UNL 1 -1.810 -2.238 2.840 1.00 0.00 H +HETATM 73 H21 UNL 1 -0.391 -1.298 3.143 1.00 0.00 H +HETATM 74 H22 UNL 1 -3.480 -1.590 1.211 1.00 0.00 H +HETATM 75 H23 UNL 1 0.808 0.155 1.656 1.00 0.00 H +HETATM 76 H24 UNL 1 -2.067 -3.593 0.734 1.00 0.00 H +HETATM 77 H25 UNL 1 1.504 -4.607 -1.429 1.00 0.00 H +HETATM 78 H26 UNL 1 -1.251 -7.348 -0.990 1.00 0.00 H +HETATM 79 H27 UNL 1 1.783 -1.936 2.863 1.00 0.00 H +HETATM 80 H28 UNL 1 1.626 -0.034 -1.671 1.00 0.00 H +HETATM 81 H29 UNL 1 7.628 0.964 2.799 1.00 0.00 H +HETATM 82 H30 UNL 1 3.663 7.734 0.502 1.00 0.00 H +CONECT 1 2 53 54 55 +CONECT 2 3 +CONECT 3 4 8 8 +CONECT 4 5 5 56 +CONECT 5 6 57 +CONECT 6 7 7 9 +CONECT 7 8 58 +CONECT 8 59 +CONECT 9 10 10 32 +CONECT 10 11 60 +CONECT 11 12 33 33 +CONECT 12 13 61 62 +CONECT 13 14 14 18 +CONECT 14 15 63 +CONECT 15 16 16 49 +CONECT 16 17 64 +CONECT 17 18 18 20 +CONECT 18 19 +CONECT 19 65 +CONECT 20 21 66 67 +CONECT 21 22 22 43 +CONECT 22 23 68 +CONECT 23 24 24 45 +CONECT 24 25 69 +CONECT 25 26 43 43 +CONECT 26 27 70 71 +CONECT 27 28 28 37 +CONECT 28 29 42 +CONECT 29 30 35 35 +CONECT 30 31 72 73 +CONECT 31 32 32 33 +CONECT 32 74 +CONECT 33 34 +CONECT 34 75 +CONECT 35 36 76 +CONECT 36 37 37 38 +CONECT 37 77 +CONECT 38 39 39 40 40 +CONECT 38 41 +CONECT 41 78 +CONECT 42 79 +CONECT 43 44 +CONECT 44 80 +CONECT 45 46 46 47 47 +CONECT 45 48 +CONECT 48 81 +CONECT 49 50 50 51 51 +CONECT 49 52 +CONECT 52 82 +END diff --git a/structures_3d/ZOHGEFNUHNMQEE-UHFFFAOYSA-N.sdf b/structures_3d/ZOHGEFNUHNMQEE-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fb41c0eefbdbc5fa9dd37874a66f625dab9d5f30 --- /dev/null +++ b/structures_3d/ZOHGEFNUHNMQEE-UHFFFAOYSA-N.sdf @@ -0,0 +1,174 @@ + + RDKit 3D + + 82 87 0 0 0 0 0 0 0 0999 V2000 + -9.1022 -1.3584 -2.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8038 -0.3231 -1.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5117 -0.2377 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4729 -1.1059 -1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1914 -0.9058 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9222 0.1653 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9770 1.0303 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2560 0.8274 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5763 0.3625 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8812 1.5677 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5866 1.7687 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9589 3.1364 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5135 3.2662 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2198 4.3069 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5736 4.5247 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2564 3.7110 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5819 2.6754 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2099 2.4800 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6031 1.4727 -1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3717 1.7501 -1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9823 0.5908 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2304 0.7758 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8057 -0.2513 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1511 -1.4732 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8942 -1.6840 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2614 -3.0538 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7718 -3.1599 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1107 -2.4488 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2728 -2.5705 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0301 -1.6573 2.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6616 -0.4908 1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9495 -0.6512 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9961 0.7271 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2493 0.9180 1.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9926 -3.4806 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3478 -4.2077 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0196 -4.0504 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3098 -5.2770 -1.4315 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4807 -5.7666 -2.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5848 -4.6359 -1.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5847 -6.5669 -0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8253 -1.5824 1.9519 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3317 -0.6465 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1235 -0.8768 -1.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3839 0.0184 0.9099 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2756 0.5323 -0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7357 -1.1472 1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1308 1.1945 1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4234 5.8150 1.3644 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8293 5.7550 1.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9834 5.8110 2.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8832 7.1721 0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9686 -2.3449 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5020 -1.2623 -3.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1557 -1.2622 -2.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6188 -1.9574 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3980 -1.5981 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8166 1.8663 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0624 1.5056 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3670 2.3699 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1659 3.6854 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4967 3.6794 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7130 4.9452 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3198 3.8683 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3618 1.5878 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7581 1.3941 -2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1721 2.3192 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7636 1.7202 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6208 -2.2697 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7515 -3.5863 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5195 -3.6155 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8097 -2.2377 2.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3914 -1.2979 3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4799 -1.5900 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8084 0.1550 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0666 -3.5934 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5044 -4.6071 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2511 -7.3475 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7831 -1.9355 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6260 -0.0345 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6275 0.9638 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6628 7.7342 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 17 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 2 0 + 31 33 1 0 + 33 34 1 0 + 29 35 2 0 + 35 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 2 0 + 38 40 2 0 + 38 41 1 0 + 28 42 1 0 + 25 43 2 0 + 43 44 1 0 + 23 45 1 0 + 45 46 2 0 + 45 47 2 0 + 45 48 1 0 + 15 49 1 0 + 49 50 2 0 + 49 51 2 0 + 49 52 1 0 + 8 3 2 0 + 32 9 1 0 + 33 11 2 0 + 18 13 1 0 + 43 21 1 0 + 37 27 1 0 + 1 53 1 0 + 1 54 1 0 + 1 55 1 0 + 4 56 1 0 + 5 57 1 0 + 7 58 1 0 + 8 59 1 0 + 10 60 1 0 + 12 61 1 0 + 12 62 1 0 + 14 63 1 0 + 16 64 1 0 + 19 65 1 0 + 20 66 1 0 + 20 67 1 0 + 22 68 1 0 + 24 69 1 0 + 26 70 1 0 + 26 71 1 0 + 30 72 1 0 + 30 73 1 0 + 32 74 1 0 + 34 75 1 0 + 35 76 1 0 + 37 77 1 0 + 41 78 1 0 + 42 79 1 0 + 44 80 1 0 + 48 81 1 0 + 52 82 1 0 +M END diff --git a/structures_3d/ZOHGEFNUHNMQEE-UHFFFAOYSA-N.xyz b/structures_3d/ZOHGEFNUHNMQEE-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e0f461ae3ee5b58a0537bbf63c6159c6b9a64a5e --- /dev/null +++ b/structures_3d/ZOHGEFNUHNMQEE-UHFFFAOYSA-N.xyz @@ -0,0 +1,84 @@ +82 + +C -9.102205 -1.358439 -2.681633 +O -8.803818 -0.323138 -1.756768 +C -7.511657 -0.237676 -1.316522 +C -6.472894 -1.105896 -1.645139 +C -5.191364 -0.905764 -1.112267 +C -4.922175 0.165291 -0.245272 +C -5.977035 1.030297 0.074702 +C -7.255985 0.827427 -0.453793 +C -3.576342 0.362517 0.319126 +C -2.881189 1.567747 0.145390 +C -1.586561 1.768673 0.666210 +C -0.958926 3.136435 0.480141 +C 0.513487 3.266240 0.133528 +C 1.219776 4.306918 0.768526 +C 2.573628 4.524721 0.505781 +C 3.256440 3.711045 -0.395079 +C 2.581903 2.675402 -1.055392 +C 1.209936 2.479970 -0.800423 +O 0.603072 1.472653 -1.506086 +C 3.371704 1.750123 -1.962026 +C 3.982299 0.590800 -1.196554 +C 5.230398 0.775796 -0.583629 +C 5.805653 -0.251282 0.167382 +C 5.151109 -1.473248 0.321769 +C 3.894204 -1.683991 -0.268936 +C 3.261446 -3.053766 -0.107624 +C 1.771835 -3.159892 0.157325 +C 1.110670 -2.448773 1.169869 +C -0.272785 -2.570500 1.384723 +C -1.030050 -1.657344 2.327308 +C -1.661640 -0.490831 1.592392 +C -2.949531 -0.651211 1.052752 +C -0.996097 0.727101 1.391585 +O 0.249283 0.918027 1.920684 +C -0.992575 -3.480574 0.598587 +C -0.347772 -4.207724 -0.402390 +C 1.019573 -4.050356 -0.628126 +S -1.309836 -5.277030 -1.431537 +O -0.480688 -5.766573 -2.513014 +O -2.584801 -4.635879 -1.682357 +O -1.584654 -6.566948 -0.499040 +O 1.825270 -1.582444 1.951873 +C 3.331718 -0.646475 -1.032983 +O 2.123498 -0.876791 -1.630394 +S 7.383901 0.018404 0.909940 +O 8.275566 0.532331 -0.105425 +O 7.735701 -1.147248 1.697046 +O 7.130803 1.194463 1.988008 +S 3.423428 5.814955 1.364382 +O 4.829259 5.754975 1.023630 +O 2.983429 5.810954 2.743025 +O 2.883228 7.172121 0.683910 +H -8.968600 -2.344946 -2.222947 +H -8.502044 -1.262343 -3.594386 +H -10.155676 -1.262231 -2.964442 +H -6.618815 -1.957403 -2.304415 +H -4.397979 -1.598094 -1.393059 +H -5.816586 1.866326 0.753150 +H -8.062367 1.505606 -0.187691 +H -3.367040 2.369889 -0.411570 +H -1.165901 3.685350 1.409777 +H -1.496689 3.679405 -0.311397 +H 0.712951 4.945208 1.493427 +H 4.319814 3.868329 -0.571797 +H -0.361759 1.587836 -1.457130 +H 2.758134 1.394074 -2.800281 +H 4.172108 2.319192 -2.456596 +H 5.763562 1.720242 -0.690917 +H 5.620751 -2.269658 0.897351 +H 3.751492 -3.586350 0.722266 +H 3.519530 -3.615476 -1.015506 +H -1.809669 -2.237689 2.840400 +H -0.391359 -1.297860 3.142726 +H -3.479949 -1.589975 1.211047 +H 0.808363 0.154973 1.656057 +H -2.066634 -3.593372 0.734220 +H 1.504426 -4.607111 -1.428640 +H -1.251149 -7.347517 -0.989528 +H 1.783129 -1.935519 2.863106 +H 1.625977 -0.034486 -1.670999 +H 7.627523 0.963798 2.799432 +H 3.662822 7.734205 0.502082 diff --git a/structures_3d/ZONQVNWUCWMRBX-UHFFFAOYSA-N.pdb b/structures_3d/ZONQVNWUCWMRBX-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8125beef0c0063bcf6be186967553d6784ab6c20 --- /dev/null +++ b/structures_3d/ZONQVNWUCWMRBX-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 -3.226 0.652 -0.336 1.00 0.00 C +HETATM 2 N1 UNL 1 -1.861 0.161 -0.078 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 -0.804 0.886 -0.512 1.00 0.00 C +HETATM 4 C3 UNL 1 0.507 0.461 -0.280 1.00 0.00 C +HETATM 5 C4 UNL 1 1.618 1.198 -0.726 1.00 0.00 C +HETATM 6 C5 UNL 1 2.913 0.743 -0.478 1.00 0.00 C +HETATM 7 C6 UNL 1 3.113 -0.446 0.217 1.00 0.00 C +HETATM 8 C7 UNL 1 2.019 -1.187 0.666 1.00 0.00 C +HETATM 9 C8 UNL 1 0.710 -0.743 0.423 1.00 0.00 C +HETATM 10 C9 UNL 1 -0.401 -1.465 0.865 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.679 -0.990 0.603 1.00 0.00 C +HETATM 12 H1 UNL 1 -3.254 1.112 -1.327 1.00 0.00 H +HETATM 13 H2 UNL 1 -3.926 -0.186 -0.306 1.00 0.00 H +HETATM 14 H3 UNL 1 -3.463 1.383 0.442 1.00 0.00 H +HETATM 15 H4 UNL 1 -1.023 1.808 -1.043 1.00 0.00 H +HETATM 16 H5 UNL 1 1.494 2.132 -1.272 1.00 0.00 H +HETATM 17 H6 UNL 1 3.771 1.317 -0.825 1.00 0.00 H +HETATM 18 H7 UNL 1 4.125 -0.799 0.409 1.00 0.00 H +HETATM 19 H8 UNL 1 2.206 -2.114 1.207 1.00 0.00 H +HETATM 20 H9 UNL 1 -0.276 -2.397 1.414 1.00 0.00 H +HETATM 21 H10 UNL 1 -2.563 -1.526 0.938 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 3 3 11 +CONECT 3 4 15 +CONECT 4 5 5 9 +CONECT 5 6 16 +CONECT 6 7 7 17 +CONECT 7 8 18 +CONECT 8 9 9 19 +CONECT 9 10 +CONECT 10 11 11 20 +CONECT 11 21 +END diff --git a/structures_3d/ZONQVNWUCWMRBX-UHFFFAOYSA-N.sdf b/structures_3d/ZONQVNWUCWMRBX-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0f37adfb93304518efee7f33d7ac7a8bd463914a --- /dev/null +++ b/structures_3d/ZONQVNWUCWMRBX-UHFFFAOYSA-N.sdf @@ -0,0 +1,49 @@ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -3.2256 0.6521 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8610 0.1614 -0.0782 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8039 0.8858 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5073 0.4608 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6178 1.1975 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9133 0.7433 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1132 -0.4463 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0191 -1.1868 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7102 -0.7428 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4006 -1.4650 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6794 -0.9902 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2536 1.1118 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9263 -0.1861 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4628 1.3827 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0234 1.8078 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4942 2.1317 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7708 1.3170 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1250 -0.7987 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2056 -2.1135 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2763 -2.3967 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5635 -1.5258 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 2 1 0 + 9 4 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 3 15 1 0 + 5 16 1 0 + 6 17 1 0 + 7 18 1 0 + 8 19 1 0 + 10 20 1 0 + 11 21 1 0 +M CHG 1 2 1 +M END diff --git a/structures_3d/ZONQVNWUCWMRBX-UHFFFAOYSA-N.xyz b/structures_3d/ZONQVNWUCWMRBX-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f760243784e912f264ce001a7fa4585b0b84a83f --- /dev/null +++ b/structures_3d/ZONQVNWUCWMRBX-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C -3.225604 0.652058 -0.335690 +N -1.861010 0.161368 -0.078203 +C -0.803945 0.885832 -0.511531 +C 0.507305 0.460789 -0.280069 +C 1.617783 1.197537 -0.726245 +C 2.913317 0.743336 -0.477636 +C 3.113160 -0.446323 0.216648 +C 2.019104 -1.186837 0.665667 +C 0.710228 -0.742809 0.423127 +C -0.400589 -1.464967 0.864557 +C -1.679388 -0.990184 0.603457 +H -3.253619 1.111792 -1.327153 +H -3.926337 -0.186084 -0.306186 +H -3.462836 1.382685 0.441560 +H -1.023404 1.807763 -1.043089 +H 1.494169 2.131738 -1.272038 +H 3.770763 1.317010 -0.825341 +H 4.124991 -0.798731 0.409498 +H 2.205632 -2.113533 1.206811 +H -0.276251 -2.396680 1.413579 +H -2.563469 -1.525759 0.938278 diff --git a/structures_3d/ZPDFBFZSXMDMOG-UHFFFAOYSA-N.pdb b/structures_3d/ZPDFBFZSXMDMOG-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b37766cc63e7adcae0398b264dbebf35fd2c21c --- /dev/null +++ b/structures_3d/ZPDFBFZSXMDMOG-UHFFFAOYSA-N.pdb @@ -0,0 +1,169 @@ +HETATM 1 C1 UNL 1 -5.639 -6.171 -1.338 1.00 0.00 C +HETATM 2 C2 UNL 1 -6.632 -5.453 -0.394 1.00 0.00 C +HETATM 3 C3 UNL 1 -7.996 -5.418 -1.115 1.00 0.00 C +HETATM 4 C4 UNL 1 -6.750 -6.313 0.885 1.00 0.00 C +HETATM 5 C5 UNL 1 -6.213 -4.022 -0.022 1.00 0.00 C +HETATM 6 C6 UNL 1 -5.036 -3.428 -0.496 1.00 0.00 C +HETATM 7 C7 UNL 1 -4.675 -2.111 -0.157 1.00 0.00 C +HETATM 8 C8 UNL 1 -5.494 -1.343 0.687 1.00 0.00 C +HETATM 9 C9 UNL 1 -6.667 -1.929 1.168 1.00 0.00 C +HETATM 10 C10 UNL 1 -7.014 -3.243 0.825 1.00 0.00 C +HETATM 11 N1 UNL 1 -5.144 -0.002 0.991 1.00 0.00 N +HETATM 12 C11 UNL 1 -5.707 0.804 1.970 1.00 0.00 C +HETATM 13 O1 UNL 1 -6.473 0.415 2.844 1.00 0.00 O +HETATM 14 N2 UNL 1 -5.301 2.122 1.800 1.00 0.00 N +HETATM 15 C12 UNL 1 -5.613 3.211 2.644 1.00 0.00 C +HETATM 16 C13 UNL 1 -6.111 3.069 3.941 1.00 0.00 C +HETATM 17 C14 UNL 1 -6.407 4.199 4.714 1.00 0.00 C +HETATM 18 C15 UNL 1 -6.230 5.485 4.206 1.00 0.00 C +HETATM 19 C16 UNL 1 -5.715 5.633 2.919 1.00 0.00 C +HETATM 20 C17 UNL 1 -5.397 4.503 2.149 1.00 0.00 C +HETATM 21 O2 UNL 1 -6.585 6.497 5.055 1.00 0.00 O +HETATM 22 C18 UNL 1 -6.467 7.827 4.563 1.00 0.00 C +HETATM 23 C19 UNL 1 -3.448 -1.618 -0.717 1.00 0.00 C +HETATM 24 C20 UNL 1 -2.403 -1.323 -1.233 1.00 0.00 C +HETATM 25 C21 UNL 1 -1.158 -1.076 -1.893 1.00 0.00 C +HETATM 26 C22 UNL 1 -0.195 -0.262 -1.305 1.00 0.00 C +HETATM 27 C23 UNL 1 1.021 -0.054 -1.956 1.00 0.00 C +HETATM 28 C24 UNL 1 1.277 -0.662 -3.192 1.00 0.00 C +HETATM 29 C25 UNL 1 0.323 -1.492 -3.807 1.00 0.00 C +HETATM 30 C26 UNL 1 -0.902 -1.681 -3.130 1.00 0.00 C +HETATM 31 C27 UNL 1 0.563 -2.182 -5.164 1.00 0.00 C +HETATM 32 C28 UNL 1 1.948 -1.888 -5.783 1.00 0.00 C +HETATM 33 C29 UNL 1 -0.499 -1.711 -6.181 1.00 0.00 C +HETATM 34 C30 UNL 1 0.457 -3.715 -4.999 1.00 0.00 C +HETATM 35 C31 UNL 1 2.004 0.793 -1.355 1.00 0.00 C +HETATM 36 C32 UNL 1 2.799 1.525 -0.831 1.00 0.00 C +HETATM 37 C33 UNL 1 3.709 2.430 -0.192 1.00 0.00 C +HETATM 38 C34 UNL 1 4.892 1.993 0.427 1.00 0.00 C +HETATM 39 C35 UNL 1 5.705 2.954 1.030 1.00 0.00 C +HETATM 40 C36 UNL 1 5.359 4.313 1.026 1.00 0.00 C +HETATM 41 C37 UNL 1 4.185 4.768 0.410 1.00 0.00 C +HETATM 42 C38 UNL 1 3.369 3.795 -0.198 1.00 0.00 C +HETATM 43 C39 UNL 1 3.786 6.251 0.364 1.00 0.00 C +HETATM 44 C40 UNL 1 4.833 7.200 0.993 1.00 0.00 C +HETATM 45 C41 UNL 1 3.591 6.706 -1.102 1.00 0.00 C +HETATM 46 C42 UNL 1 2.465 6.449 1.139 1.00 0.00 C +HETATM 47 N3 UNL 1 5.241 0.617 0.387 1.00 0.00 N +HETATM 48 C43 UNL 1 6.243 -0.018 1.110 1.00 0.00 C +HETATM 49 O3 UNL 1 6.891 0.500 2.011 1.00 0.00 O +HETATM 50 N4 UNL 1 6.418 -1.316 0.652 1.00 0.00 N +HETATM 51 C44 UNL 1 7.309 -2.283 1.161 1.00 0.00 C +HETATM 52 C45 UNL 1 7.522 -3.434 0.397 1.00 0.00 C +HETATM 53 C46 UNL 1 8.416 -4.425 0.825 1.00 0.00 C +HETATM 54 C47 UNL 1 9.107 -4.278 2.022 1.00 0.00 C +HETATM 55 C48 UNL 1 8.865 -3.151 2.805 1.00 0.00 C +HETATM 56 C49 UNL 1 7.974 -2.162 2.379 1.00 0.00 C +HETATM 57 O4 UNL 1 10.018 -5.157 2.540 1.00 0.00 O +HETATM 58 C50 UNL 1 10.441 -6.224 1.699 1.00 0.00 C +HETATM 59 H1 UNL 1 -4.647 -6.267 -0.883 1.00 0.00 H +HETATM 60 H2 UNL 1 -5.524 -5.637 -2.289 1.00 0.00 H +HETATM 61 H3 UNL 1 -5.983 -7.183 -1.579 1.00 0.00 H +HETATM 62 H4 UNL 1 -8.792 -5.034 -0.471 1.00 0.00 H +HETATM 63 H5 UNL 1 -8.299 -6.421 -1.438 1.00 0.00 H +HETATM 64 H6 UNL 1 -7.955 -4.780 -2.005 1.00 0.00 H +HETATM 65 H7 UNL 1 -5.799 -6.329 1.437 1.00 0.00 H +HETATM 66 H8 UNL 1 -7.522 -5.933 1.568 1.00 0.00 H +HETATM 67 H9 UNL 1 -7.017 -7.348 0.635 1.00 0.00 H +HETATM 68 H10 UNL 1 -4.364 -3.976 -1.152 1.00 0.00 H +HETATM 69 H11 UNL 1 -7.357 -1.387 1.810 1.00 0.00 H +HETATM 70 H12 UNL 1 -7.941 -3.643 1.231 1.00 0.00 H +HETATM 71 H13 UNL 1 -4.287 0.342 0.587 1.00 0.00 H +HETATM 72 H14 UNL 1 -4.958 2.358 0.880 1.00 0.00 H +HETATM 73 H15 UNL 1 -6.271 2.095 4.393 1.00 0.00 H +HETATM 74 H16 UNL 1 -6.803 4.071 5.720 1.00 0.00 H +HETATM 75 H17 UNL 1 -5.540 6.615 2.479 1.00 0.00 H +HETATM 76 H18 UNL 1 -5.006 4.657 1.149 1.00 0.00 H +HETATM 77 H19 UNL 1 -6.828 8.500 5.348 1.00 0.00 H +HETATM 78 H20 UNL 1 -5.421 8.080 4.362 1.00 0.00 H +HETATM 79 H21 UNL 1 -7.088 7.981 3.675 1.00 0.00 H +HETATM 80 H22 UNL 1 -0.386 0.204 -0.340 1.00 0.00 H +HETATM 81 H23 UNL 1 2.234 -0.468 -3.669 1.00 0.00 H +HETATM 82 H24 UNL 1 -1.673 -2.318 -3.562 1.00 0.00 H +HETATM 83 H25 UNL 1 2.068 -2.403 -6.744 1.00 0.00 H +HETATM 84 H26 UNL 1 2.084 -0.818 -5.972 1.00 0.00 H +HETATM 85 H27 UNL 1 2.762 -2.222 -5.131 1.00 0.00 H +HETATM 86 H28 UNL 1 -0.476 -0.623 -6.297 1.00 0.00 H +HETATM 87 H29 UNL 1 -1.515 -1.984 -5.878 1.00 0.00 H +HETATM 88 H30 UNL 1 -0.327 -2.154 -7.169 1.00 0.00 H +HETATM 89 H31 UNL 1 0.667 -4.231 -5.944 1.00 0.00 H +HETATM 90 H32 UNL 1 -0.543 -4.033 -4.679 1.00 0.00 H +HETATM 91 H33 UNL 1 1.171 -4.084 -4.253 1.00 0.00 H +HETATM 92 H34 UNL 1 6.637 2.687 1.518 1.00 0.00 H +HETATM 93 H35 UNL 1 6.046 4.995 1.521 1.00 0.00 H +HETATM 94 H36 UNL 1 2.441 4.099 -0.680 1.00 0.00 H +HETATM 95 H37 UNL 1 4.513 8.248 0.919 1.00 0.00 H +HETATM 96 H38 UNL 1 4.987 6.982 2.057 1.00 0.00 H +HETATM 97 H39 UNL 1 5.803 7.120 0.485 1.00 0.00 H +HETATM 98 H40 UNL 1 2.756 6.188 -1.584 1.00 0.00 H +HETATM 99 H41 UNL 1 3.375 7.781 -1.157 1.00 0.00 H +HETATM 100 H42 UNL 1 4.490 6.508 -1.697 1.00 0.00 H +HETATM 101 H43 UNL 1 2.568 6.130 2.184 1.00 0.00 H +HETATM 102 H44 UNL 1 1.641 5.877 0.702 1.00 0.00 H +HETATM 103 H45 UNL 1 2.162 7.504 1.142 1.00 0.00 H +HETATM 104 H46 UNL 1 4.583 0.014 -0.077 1.00 0.00 H +HETATM 105 H47 UNL 1 6.011 -1.514 -0.251 1.00 0.00 H +HETATM 106 H48 UNL 1 7.001 -3.579 -0.545 1.00 0.00 H +HETATM 107 H49 UNL 1 8.553 -5.295 0.193 1.00 0.00 H +HETATM 108 H50 UNL 1 9.384 -3.033 3.750 1.00 0.00 H +HETATM 109 H51 UNL 1 7.816 -1.308 3.031 1.00 0.00 H +HETATM 110 H52 UNL 1 10.863 -5.847 0.765 1.00 0.00 H +HETATM 111 H53 UNL 1 11.231 -6.771 2.227 1.00 0.00 H +HETATM 112 H54 UNL 1 9.620 -6.924 1.505 1.00 0.00 H +CONECT 1 2 59 60 61 +CONECT 2 3 4 5 +CONECT 3 62 63 64 +CONECT 4 65 66 67 +CONECT 5 6 6 10 +CONECT 6 7 68 +CONECT 7 8 8 23 +CONECT 8 9 11 +CONECT 9 10 10 69 +CONECT 10 70 +CONECT 11 12 71 +CONECT 12 13 13 14 +CONECT 14 15 72 +CONECT 15 16 20 20 +CONECT 16 17 17 73 +CONECT 17 18 74 +CONECT 18 19 19 21 +CONECT 19 20 75 +CONECT 20 76 +CONECT 21 22 +CONECT 22 77 78 79 +CONECT 23 24 24 24 +CONECT 24 25 +CONECT 25 26 26 30 +CONECT 26 27 80 +CONECT 27 28 28 35 +CONECT 28 29 81 +CONECT 29 30 30 31 +CONECT 30 82 +CONECT 31 32 33 34 +CONECT 32 83 84 85 +CONECT 33 86 87 88 +CONECT 34 89 90 91 +CONECT 35 36 36 36 +CONECT 36 37 +CONECT 37 38 38 42 +CONECT 38 39 47 +CONECT 39 40 40 92 +CONECT 40 41 93 +CONECT 41 42 42 43 +CONECT 42 94 +CONECT 43 44 45 46 +CONECT 44 95 96 97 +CONECT 45 98 99 100 +CONECT 46 101 102 103 +CONECT 47 48 104 +CONECT 48 49 49 50 +CONECT 50 51 105 +CONECT 51 52 56 56 +CONECT 52 53 53 106 +CONECT 53 54 107 +CONECT 54 55 55 57 +CONECT 55 56 108 +CONECT 56 109 +CONECT 57 58 +CONECT 58 110 111 112 +END diff --git a/structures_3d/ZPDFBFZSXMDMOG-UHFFFAOYSA-N.sdf b/structures_3d/ZPDFBFZSXMDMOG-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b4e1d0f6195bae8bec00869d2d9ba084c0405117 --- /dev/null +++ b/structures_3d/ZPDFBFZSXMDMOG-UHFFFAOYSA-N.sdf @@ -0,0 +1,233 @@ + + RDKit 3D + +112116 0 0 0 0 0 0 0 0999 V2000 + -5.6391 -6.1706 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6316 -5.4532 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9959 -5.4182 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7497 -6.3125 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2125 -4.0220 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0360 -3.4282 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6755 -2.1107 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4943 -1.3430 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6672 -1.9290 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0142 -3.2427 0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1445 -0.0024 0.9908 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7068 0.8038 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4727 0.4145 2.8439 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3007 2.1218 1.8003 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6134 3.2106 2.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1105 3.0694 3.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4070 4.1987 4.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2301 5.4847 4.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7146 5.6334 2.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3970 4.5034 2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5853 6.4972 5.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4674 7.8271 4.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4484 -1.6180 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4034 -1.3226 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1579 -1.0757 -1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1955 -0.2616 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0212 -0.0544 -1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2773 -0.6624 -3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3227 -1.4924 -3.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9015 -1.6806 -3.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5634 -2.1817 -5.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9477 -1.8876 -5.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4986 -1.7113 -6.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4567 -3.7153 -4.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0035 0.7925 -1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7987 1.5246 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7086 2.4304 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8923 1.9932 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7051 2.9538 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3586 4.3132 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1849 4.7676 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3691 3.7952 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7864 6.2514 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8331 7.1998 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5907 6.7060 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4651 6.4493 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2414 0.6172 0.3875 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2430 -0.0176 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8907 0.4999 2.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4177 -1.3161 0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3094 -2.2834 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5215 -3.4339 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4157 -4.4252 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1071 -4.2782 2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8650 -3.1513 2.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9741 -2.1620 2.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0181 -5.1572 2.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4408 -6.2245 1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6470 -6.2666 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5240 -5.6371 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9834 -7.1834 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7917 -5.0344 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2993 -6.4210 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9552 -4.7800 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7991 -6.3290 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5216 -5.9328 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0167 -7.3477 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3644 -3.9762 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3566 -1.3870 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9405 -3.6427 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2872 0.3417 0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9584 2.3576 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2710 2.0947 4.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8033 4.0709 5.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5404 6.6151 2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0061 4.6570 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8282 8.4995 5.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4206 8.0796 4.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0881 7.9806 3.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3864 0.2040 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2338 -0.4683 -3.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6731 -2.3184 -3.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0684 -2.4025 -6.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0840 -0.8185 -5.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7616 -2.2218 -5.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4758 -0.6231 -6.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5147 -1.9842 -5.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3269 -2.1541 -7.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6673 -4.2311 -5.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5434 -4.0326 -4.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1708 -4.0842 -4.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6372 2.6872 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0457 4.9955 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4412 4.0993 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5128 8.2480 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9870 6.9819 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8030 7.1197 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7558 6.1875 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3747 7.7810 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4903 6.5083 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5680 6.1301 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6406 5.8772 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1617 7.5038 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5825 0.0135 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0108 -1.5138 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0008 -3.5792 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5526 -5.2946 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3837 -3.0327 3.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8161 -1.3083 3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8628 -5.8469 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2311 -6.7706 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6202 -6.9240 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 18 21 1 0 + 21 22 1 0 + 7 23 1 0 + 23 24 3 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 31 33 1 0 + 31 34 1 0 + 27 35 1 0 + 35 36 3 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 41 43 1 0 + 43 44 1 0 + 43 45 1 0 + 43 46 1 0 + 38 47 1 0 + 47 48 1 0 + 48 49 2 0 + 48 50 1 0 + 50 51 1 0 + 51 52 1 0 + 52 53 2 0 + 53 54 1 0 + 54 55 2 0 + 55 56 1 0 + 54 57 1 0 + 57 58 1 0 + 10 5 1 0 + 20 15 2 0 + 30 25 1 0 + 42 37 1 0 + 56 51 2 0 + 1 59 1 0 + 1 60 1 0 + 1 61 1 0 + 3 62 1 0 + 3 63 1 0 + 3 64 1 0 + 4 65 1 0 + 4 66 1 0 + 4 67 1 0 + 6 68 1 0 + 9 69 1 0 + 10 70 1 0 + 11 71 1 0 + 14 72 1 0 + 16 73 1 0 + 17 74 1 0 + 19 75 1 0 + 20 76 1 0 + 22 77 1 0 + 22 78 1 0 + 22 79 1 0 + 26 80 1 0 + 28 81 1 0 + 30 82 1 0 + 32 83 1 0 + 32 84 1 0 + 32 85 1 0 + 33 86 1 0 + 33 87 1 0 + 33 88 1 0 + 34 89 1 0 + 34 90 1 0 + 34 91 1 0 + 39 92 1 0 + 40 93 1 0 + 42 94 1 0 + 44 95 1 0 + 44 96 1 0 + 44 97 1 0 + 45 98 1 0 + 45 99 1 0 + 45100 1 0 + 46101 1 0 + 46102 1 0 + 46103 1 0 + 47104 1 0 + 50105 1 0 + 52106 1 0 + 53107 1 0 + 55108 1 0 + 56109 1 0 + 58110 1 0 + 58111 1 0 + 58112 1 0 +M END diff --git a/structures_3d/ZPDFBFZSXMDMOG-UHFFFAOYSA-N.xyz b/structures_3d/ZPDFBFZSXMDMOG-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7483012f8d365530c3c145a64399603062b932ab --- /dev/null +++ b/structures_3d/ZPDFBFZSXMDMOG-UHFFFAOYSA-N.xyz @@ -0,0 +1,114 @@ +112 + +C -5.639062 -6.170589 -1.338480 +C -6.631616 -5.453197 -0.393893 +C -7.995891 -5.418157 -1.115261 +C -6.749668 -6.312507 0.885489 +C -6.212538 -4.021993 -0.022143 +C -5.036050 -3.428242 -0.496301 +C -4.675491 -2.110719 -0.156828 +C -5.494280 -1.343022 0.686785 +C -6.667176 -1.929009 1.168272 +C -7.014181 -3.242718 0.825129 +N -5.144458 -0.002386 0.990840 +C -5.706758 0.803756 1.969950 +O -6.472717 0.414520 2.843950 +N -5.300747 2.121846 1.800260 +C -5.613438 3.210567 2.644176 +C -6.110518 3.069422 3.941126 +C -6.406980 4.198739 4.714268 +C -6.230137 5.484689 4.205633 +C -5.714558 5.633396 2.918727 +C -5.397019 4.503352 2.149162 +O -6.585307 6.497212 5.055103 +C -6.467353 7.827120 4.563098 +C -3.448386 -1.617960 -0.717446 +C -2.403398 -1.322583 -1.233012 +C -1.157945 -1.075674 -1.892846 +C -0.195492 -0.261556 -1.305302 +C 1.021151 -0.054386 -1.956177 +C 1.277300 -0.662415 -3.192221 +C 0.322659 -1.492418 -3.806719 +C -0.901512 -1.680594 -3.130160 +C 0.563442 -2.181692 -5.164277 +C 1.947653 -1.887582 -5.783019 +C -0.498555 -1.711321 -6.180905 +C 0.456675 -3.715344 -4.998913 +C 2.003538 0.792529 -1.355100 +C 2.798734 1.524553 -0.831442 +C 3.708618 2.430395 -0.192271 +C 4.892315 1.993166 0.427427 +C 5.705061 2.953779 1.030441 +C 5.358575 4.313221 1.025939 +C 4.184896 4.767583 0.409559 +C 3.369129 3.795245 -0.197818 +C 3.786413 6.251365 0.363710 +C 4.833137 7.199844 0.993254 +C 3.590656 6.706005 -1.101986 +C 2.465079 6.449316 1.138860 +N 5.241447 0.617179 0.387488 +C 6.242980 -0.017616 1.109964 +O 6.890676 0.499939 2.010899 +N 6.417738 -1.316121 0.651876 +C 7.309386 -2.283386 1.161133 +C 7.521545 -3.433927 0.397066 +C 8.415669 -4.425248 0.824632 +C 9.107068 -4.278190 2.022042 +C 8.865033 -3.151286 2.805312 +C 7.974137 -2.161962 2.379187 +O 10.018067 -5.157238 2.539559 +C 10.440807 -6.224468 1.699492 +H -4.647015 -6.266615 -0.882913 +H -5.523951 -5.637060 -2.288758 +H -5.983448 -7.183428 -1.579448 +H -8.791660 -5.034361 -0.470586 +H -8.299295 -6.421024 -1.438476 +H -7.955193 -4.779983 -2.005349 +H -5.799051 -6.329042 1.437239 +H -7.521587 -5.932817 1.567733 +H -7.016690 -7.347705 0.634534 +H -4.364353 -3.976182 -1.152092 +H -7.356622 -1.387009 1.810405 +H -7.940521 -3.642740 1.231201 +H -4.287233 0.341687 0.586541 +H -4.958419 2.357561 0.879793 +H -6.270952 2.094682 4.392840 +H -6.803346 4.070945 5.720277 +H -5.540404 6.615078 2.479189 +H -5.006057 4.656960 1.149072 +H -6.828164 8.499518 5.348484 +H -5.420578 8.079599 4.362222 +H -7.088076 7.980645 3.674612 +H -0.386441 0.203981 -0.340422 +H 2.233758 -0.468261 -3.669194 +H -1.673149 -2.318355 -3.561862 +H 2.068436 -2.402527 -6.743847 +H 2.084021 -0.818465 -5.972088 +H 2.761594 -2.221768 -5.130733 +H -0.475802 -0.623133 -6.297459 +H -1.514734 -1.984218 -5.878147 +H -0.326865 -2.154066 -7.169173 +H 0.667325 -4.231115 -5.943561 +H -0.543436 -4.032555 -4.678896 +H 1.170797 -4.084223 -4.252647 +H 6.637224 2.687246 1.517620 +H 6.045744 4.995459 1.520509 +H 2.441178 4.099326 -0.680446 +H 4.512756 8.247991 0.918799 +H 4.986975 6.981928 2.057495 +H 5.803020 7.119701 0.485105 +H 2.755829 6.187513 -1.584459 +H 3.374711 7.780975 -1.157359 +H 4.490298 6.508346 -1.697277 +H 2.568003 6.130074 2.183851 +H 1.640623 5.877224 0.701665 +H 2.161748 7.503831 1.141516 +H 4.582531 0.013543 -0.076585 +H 6.010776 -1.513848 -0.250952 +H 7.000838 -3.579204 -0.545333 +H 8.552583 -5.294639 0.192638 +H 9.383650 -3.032733 3.750225 +H 7.816060 -1.308341 3.030966 +H 10.862815 -5.846947 0.764944 +H 11.231149 -6.770640 2.226648 +H 9.620246 -6.924040 1.504651 diff --git a/structures_3d/ZPHBZEQOLSRPAK-XLCYBJAPSA-N.pdb b/structures_3d/ZPHBZEQOLSRPAK-XLCYBJAPSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0736c0fe67543e092ec094df2d7d95abe5839e1c --- /dev/null +++ b/structures_3d/ZPHBZEQOLSRPAK-XLCYBJAPSA-N.pdb @@ -0,0 +1,104 @@ +HETATM 1 C1 UNL 1 -6.824 1.987 1.100 1.00 0.00 C +HETATM 2 C2 UNL 1 -5.797 1.947 -0.025 1.00 0.00 C +HETATM 3 C3 UNL 1 -6.407 1.428 -1.341 1.00 0.00 C +HETATM 4 C4 UNL 1 -5.347 1.350 -2.456 1.00 0.00 C +HETATM 5 C5 UNL 1 -3.919 1.508 -1.920 1.00 0.00 C +HETATM 6 C6 UNL 1 -3.741 0.772 -0.572 1.00 0.00 C +HETATM 7 O1 UNL 1 -4.686 1.162 0.431 1.00 0.00 O +HETATM 8 O2 UNL 1 -3.802 -0.629 -0.768 1.00 0.00 O +HETATM 9 P1 UNL 1 -2.434 -1.467 -0.714 1.00 0.00 P +HETATM 10 O3 UNL 1 -2.585 -2.842 -1.270 1.00 0.00 O +HETATM 11 N1 UNL 1 -1.869 -1.353 0.812 1.00 0.00 N +HETATM 12 C7 UNL 1 -0.579 -1.958 1.201 1.00 0.00 C +HETATM 13 C8 UNL 1 -0.571 -3.488 1.034 1.00 0.00 C +HETATM 14 C9 UNL 1 0.469 -4.254 1.882 1.00 0.00 C +HETATM 15 C10 UNL 1 1.910 -3.823 1.628 1.00 0.00 C +HETATM 16 C11 UNL 1 0.147 -4.196 3.378 1.00 0.00 C +HETATM 17 C12 UNL 1 0.520 -1.284 0.357 1.00 0.00 C +HETATM 18 O4 UNL 1 0.695 -1.545 -0.837 1.00 0.00 O +HETATM 19 N2 UNL 1 1.205 -0.287 1.006 1.00 0.00 N +HETATM 20 C13 UNL 1 2.197 0.550 0.319 1.00 0.00 C +HETATM 21 C14 UNL 1 3.524 -0.192 0.110 1.00 0.00 C +HETATM 22 C15 UNL 1 4.480 0.568 -0.756 1.00 0.00 C +HETATM 23 C16 UNL 1 4.511 0.561 -2.138 1.00 0.00 C +HETATM 24 N3 UNL 1 5.493 1.421 -2.550 1.00 0.00 N +HETATM 25 C17 UNL 1 6.115 1.993 -1.460 1.00 0.00 C +HETATM 26 C18 UNL 1 7.153 2.933 -1.405 1.00 0.00 C +HETATM 27 C19 UNL 1 7.600 3.332 -0.140 1.00 0.00 C +HETATM 28 C20 UNL 1 7.033 2.808 1.017 1.00 0.00 C +HETATM 29 C21 UNL 1 5.992 1.873 0.942 1.00 0.00 C +HETATM 30 C22 UNL 1 5.518 1.455 -0.320 1.00 0.00 C +HETATM 31 C23 UNL 1 2.414 1.778 1.194 1.00 0.00 C +HETATM 32 O5 UNL 1 2.488 1.772 2.415 1.00 0.00 O +HETATM 33 O6 UNL 1 2.488 2.926 0.494 1.00 0.00 O +HETATM 34 O7 UNL 1 -1.486 -0.566 -1.647 1.00 0.00 O +HETATM 35 O8 UNL 1 -3.012 1.101 -2.953 1.00 0.00 O +HETATM 36 O9 UNL 1 -5.501 0.115 -3.184 1.00 0.00 O +HETATM 37 O10 UNL 1 -7.034 0.148 -1.149 1.00 0.00 O +HETATM 38 H1 UNL 1 -7.140 0.980 1.393 1.00 0.00 H +HETATM 39 H2 UNL 1 -7.706 2.565 0.807 1.00 0.00 H +HETATM 40 H3 UNL 1 -6.386 2.449 1.990 1.00 0.00 H +HETATM 41 H4 UNL 1 -5.431 2.973 -0.178 1.00 0.00 H +HETATM 42 H5 UNL 1 -7.206 2.115 -1.664 1.00 0.00 H +HETATM 43 H6 UNL 1 -5.524 2.150 -3.190 1.00 0.00 H +HETATM 44 H7 UNL 1 -3.735 2.575 -1.740 1.00 0.00 H +HETATM 45 H8 UNL 1 -2.757 1.040 -0.172 1.00 0.00 H +HETATM 46 H9 UNL 1 -2.582 -1.710 1.445 1.00 0.00 H +HETATM 47 H10 UNL 1 -0.423 -1.699 2.254 1.00 0.00 H +HETATM 48 H11 UNL 1 -0.407 -3.754 -0.018 1.00 0.00 H +HETATM 49 H12 UNL 1 -1.561 -3.887 1.294 1.00 0.00 H +HETATM 50 H13 UNL 1 0.393 -5.309 1.582 1.00 0.00 H +HETATM 51 H14 UNL 1 2.607 -4.522 2.110 1.00 0.00 H +HETATM 52 H15 UNL 1 2.140 -3.821 0.558 1.00 0.00 H +HETATM 53 H16 UNL 1 2.115 -2.829 2.036 1.00 0.00 H +HETATM 54 H17 UNL 1 -0.875 -4.540 3.571 1.00 0.00 H +HETATM 55 H18 UNL 1 0.251 -3.185 3.785 1.00 0.00 H +HETATM 56 H19 UNL 1 0.825 -4.847 3.941 1.00 0.00 H +HETATM 57 H20 UNL 1 0.967 -0.041 1.961 1.00 0.00 H +HETATM 58 H21 UNL 1 1.754 0.859 -0.638 1.00 0.00 H +HETATM 59 H22 UNL 1 3.991 -0.410 1.078 1.00 0.00 H +HETATM 60 H23 UNL 1 3.336 -1.169 -0.355 1.00 0.00 H +HETATM 61 H24 UNL 1 3.908 0.026 -2.862 1.00 0.00 H +HETATM 62 H25 UNL 1 5.729 1.618 -3.513 1.00 0.00 H +HETATM 63 H26 UNL 1 7.597 3.343 -2.306 1.00 0.00 H +HETATM 64 H27 UNL 1 8.405 4.062 -0.060 1.00 0.00 H +HETATM 65 H28 UNL 1 7.393 3.132 1.993 1.00 0.00 H +HETATM 66 H29 UNL 1 5.558 1.478 1.856 1.00 0.00 H +HETATM 67 H30 UNL 1 2.658 3.628 1.161 1.00 0.00 H +HETATM 68 H31 UNL 1 -0.618 -1.030 -1.779 1.00 0.00 H +HETATM 69 H32 UNL 1 -2.282 0.587 -2.536 1.00 0.00 H +HETATM 70 H33 UNL 1 -4.632 -0.036 -3.611 1.00 0.00 H +HETATM 71 H34 UNL 1 -6.718 -0.395 -1.908 1.00 0.00 H +CONECT 1 2 38 39 40 +CONECT 2 3 7 41 +CONECT 3 4 37 42 +CONECT 4 5 36 43 +CONECT 5 6 35 44 +CONECT 6 7 8 45 +CONECT 8 9 +CONECT 9 10 10 11 34 +CONECT 11 12 46 +CONECT 12 13 17 47 +CONECT 13 14 48 49 +CONECT 14 15 16 50 +CONECT 15 51 52 53 +CONECT 16 54 55 56 +CONECT 17 18 18 19 +CONECT 19 20 57 +CONECT 20 21 31 58 +CONECT 21 22 59 60 +CONECT 22 23 23 30 +CONECT 23 24 61 +CONECT 24 25 62 +CONECT 25 26 26 30 +CONECT 26 27 63 +CONECT 27 28 28 64 +CONECT 28 29 65 +CONECT 29 30 30 66 +CONECT 31 32 32 33 +CONECT 33 67 +CONECT 34 68 +CONECT 35 69 +CONECT 36 70 +CONECT 37 71 +END diff --git a/structures_3d/ZPHBZEQOLSRPAK-XLCYBJAPSA-N.sdf b/structures_3d/ZPHBZEQOLSRPAK-XLCYBJAPSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..46f481ced5b457a3ff081aaecfb50604cbc96984 --- /dev/null +++ b/structures_3d/ZPHBZEQOLSRPAK-XLCYBJAPSA-N.sdf @@ -0,0 +1,149 @@ + + RDKit 3D + + 71 73 0 0 0 0 0 0 0 0999 V2000 + -6.8238 1.9871 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7973 1.9471 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4071 1.4278 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3468 1.3503 -2.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9188 1.5078 -1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7414 0.7725 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6860 1.1619 0.4308 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8020 -0.6293 -0.7683 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4344 -1.4670 -0.7138 P 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5852 -2.8422 -1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8693 -1.3535 0.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5788 -1.9584 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5710 -3.4884 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4691 -4.2543 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9102 -3.8231 1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1471 -4.1961 3.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5199 -1.2837 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6948 -1.5446 -0.8365 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2055 -0.2869 1.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1971 0.5500 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5240 -0.1915 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4801 0.5679 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5107 0.5611 -2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4928 1.4209 -2.5501 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1146 1.9926 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1529 2.9332 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6000 3.3322 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0331 2.8082 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9923 1.8730 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5179 1.4548 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4141 1.7783 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4876 1.7724 2.4149 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4879 2.9257 0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4856 -0.5657 -1.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0118 1.1014 -2.9534 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5014 0.1145 -3.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0339 0.1476 -1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1398 0.9803 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7063 2.5647 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3864 2.4487 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4314 2.9728 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2062 2.1147 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5244 2.1501 -3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7354 2.5754 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7568 1.0399 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5821 -1.7099 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4227 -1.6990 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4068 -3.7542 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5606 -3.8874 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3935 -5.3090 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6065 -4.5220 2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1404 -3.8212 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1150 -2.8286 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8747 -4.5401 3.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2511 -3.1847 3.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8249 -4.8471 3.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9666 -0.0407 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7538 0.8591 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9910 -0.4101 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3364 -1.1686 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9082 0.0265 -2.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7285 1.6181 -3.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5973 3.3425 -2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4048 4.0623 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3934 3.1322 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5580 1.4779 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6581 3.6276 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6181 -1.0303 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2824 0.5874 -2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6319 -0.0364 -3.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7184 -0.3951 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 12 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 20 31 1 0 + 31 32 2 0 + 31 33 1 0 + 9 34 1 0 + 5 35 1 0 + 4 36 1 0 + 3 37 1 0 + 7 2 1 0 + 30 22 1 0 + 30 25 1 0 + 1 38 1 0 + 1 39 1 0 + 1 40 1 0 + 2 41 1 0 + 3 42 1 0 + 4 43 1 0 + 5 44 1 0 + 6 45 1 0 + 11 46 1 0 + 12 47 1 0 + 13 48 1 0 + 13 49 1 0 + 14 50 1 0 + 15 51 1 0 + 15 52 1 0 + 15 53 1 0 + 16 54 1 0 + 16 55 1 0 + 16 56 1 0 + 19 57 1 0 + 20 58 1 0 + 21 59 1 0 + 21 60 1 0 + 23 61 1 0 + 24 62 1 0 + 26 63 1 0 + 27 64 1 0 + 28 65 1 0 + 29 66 1 0 + 33 67 1 0 + 34 68 1 0 + 35 69 1 0 + 36 70 1 0 + 37 71 1 0 +M END diff --git a/structures_3d/ZPHBZEQOLSRPAK-XLCYBJAPSA-N.xyz b/structures_3d/ZPHBZEQOLSRPAK-XLCYBJAPSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6202e7e2a0ecc79db8d2b417a370e2592b2bbeb5 --- /dev/null +++ b/structures_3d/ZPHBZEQOLSRPAK-XLCYBJAPSA-N.xyz @@ -0,0 +1,73 @@ +71 + +C -6.823850 1.987089 1.100144 +C -5.797326 1.947100 -0.025031 +C -6.407143 1.427807 -1.341257 +C -5.346841 1.350306 -2.455706 +C -3.918846 1.507836 -1.919740 +C -3.741435 0.772473 -0.572026 +O -4.686041 1.161875 0.430841 +O -3.802029 -0.629263 -0.768280 +P -2.434386 -1.466988 -0.713754 +O -2.585202 -2.842159 -1.270282 +N -1.869289 -1.353470 0.811976 +C -0.578768 -1.958430 1.201003 +C -0.570986 -3.488376 1.033716 +C 0.469088 -4.254270 1.881923 +C 1.910153 -3.823055 1.628427 +C 0.147071 -4.196086 3.378396 +C 0.519931 -1.283717 0.357473 +O 0.694830 -1.544558 -0.836546 +N 1.205468 -0.286857 1.006106 +C 2.197060 0.550042 0.318769 +C 3.523996 -0.191517 0.109916 +C 4.480082 0.567924 -0.756084 +C 4.510702 0.561131 -2.138130 +N 5.492773 1.420941 -2.550057 +C 6.114640 1.992617 -1.460273 +C 7.152936 2.933210 -1.405362 +C 7.599990 3.332189 -0.140253 +C 7.033144 2.808157 1.017312 +C 5.992308 1.873008 0.942114 +C 5.517919 1.454777 -0.319857 +C 2.414128 1.778336 1.193626 +O 2.487572 1.772366 2.414935 +O 2.487876 2.925721 0.494152 +O -1.485616 -0.565697 -1.647286 +O -3.011779 1.101434 -2.953443 +O -5.501414 0.114515 -3.183919 +O -7.033885 0.147604 -1.148686 +H -7.139768 0.980327 1.392800 +H -7.706321 2.564740 0.807111 +H -6.386351 2.448717 1.990272 +H -5.431405 2.972829 -0.177655 +H -7.206152 2.114702 -1.664347 +H -5.524409 2.150147 -3.190485 +H -3.735391 2.575420 -1.739840 +H -2.756811 1.039904 -0.171667 +H -2.582086 -1.709920 1.444840 +H -0.422705 -1.699005 2.254156 +H -0.406802 -3.754189 -0.018457 +H -1.560634 -3.887428 1.294210 +H 0.393480 -5.308996 1.581512 +H 2.606528 -4.522015 2.110129 +H 2.140355 -3.821168 0.557773 +H 2.115021 -2.828565 2.036450 +H -0.874713 -4.540080 3.570845 +H 0.251146 -3.184671 3.785379 +H 0.824903 -4.847127 3.941105 +H 0.966558 -0.040702 1.960551 +H 1.753777 0.859106 -0.638081 +H 3.991012 -0.410100 1.078317 +H 3.336357 -1.168628 -0.354545 +H 3.908221 0.026494 -2.862262 +H 5.728506 1.618064 -3.513187 +H 7.597345 3.342531 -2.305792 +H 8.404842 4.062278 -0.060184 +H 7.393352 3.132249 1.992846 +H 5.557969 1.477938 1.855792 +H 2.658099 3.627593 1.161382 +H -0.618112 -1.030348 -1.779215 +H -2.282390 0.587436 -2.535945 +H -4.631898 -0.036444 -3.610854 +H -6.718354 -0.395104 -1.907811 diff --git a/structures_3d/ZPVOLGVTNLDBFI-UHFFFAOYSA-N.pdb b/structures_3d/ZPVOLGVTNLDBFI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f72131668be0f13ccc9424596a963e7cff2ec192 --- /dev/null +++ b/structures_3d/ZPVOLGVTNLDBFI-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 -2.502 -1.197 -0.487 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.380 -0.650 0.399 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.499 0.871 0.546 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.711 1.603 -0.526 1.00 0.00 C +HETATM 5 C5 UNL 1 0.788 1.322 -0.427 1.00 0.00 C +HETATM 6 C6 UNL 1 1.164 -0.113 0.012 1.00 0.00 C +HETATM 7 C7 UNL 1 -0.021 -1.073 -0.164 1.00 0.00 C +HETATM 8 O1 UNL 1 0.126 -2.187 -0.674 1.00 0.00 O +HETATM 9 C8 UNL 1 2.358 -0.593 -0.834 1.00 0.00 C +HETATM 10 C9 UNL 1 1.591 -0.151 1.490 1.00 0.00 C +HETATM 11 H1 UNL 1 -2.468 -2.291 -0.533 1.00 0.00 H +HETATM 12 H2 UNL 1 -3.485 -0.915 -0.095 1.00 0.00 H +HETATM 13 H3 UNL 1 -2.420 -0.822 -1.513 1.00 0.00 H +HETATM 14 H4 UNL 1 -1.475 -1.103 1.393 1.00 0.00 H +HETATM 15 H5 UNL 1 -2.550 1.182 0.513 1.00 0.00 H +HETATM 16 H6 UNL 1 -1.131 1.178 1.533 1.00 0.00 H +HETATM 17 H7 UNL 1 -0.883 2.683 -0.446 1.00 0.00 H +HETATM 18 H8 UNL 1 -1.074 1.306 -1.518 1.00 0.00 H +HETATM 19 H9 UNL 1 1.230 1.559 -1.403 1.00 0.00 H +HETATM 20 H10 UNL 1 1.234 2.044 0.270 1.00 0.00 H +HETATM 21 H11 UNL 1 2.694 -1.591 -0.526 1.00 0.00 H +HETATM 22 H12 UNL 1 2.091 -0.654 -1.896 1.00 0.00 H +HETATM 23 H13 UNL 1 3.211 0.089 -0.739 1.00 0.00 H +HETATM 24 H14 UNL 1 1.827 -1.174 1.805 1.00 0.00 H +HETATM 25 H15 UNL 1 0.805 0.213 2.159 1.00 0.00 H +HETATM 26 H16 UNL 1 2.481 0.465 1.661 1.00 0.00 H +CONECT 1 2 11 12 13 +CONECT 2 3 7 14 +CONECT 3 4 15 16 +CONECT 4 5 17 18 +CONECT 5 6 19 20 +CONECT 6 7 9 10 +CONECT 7 8 8 +CONECT 9 21 22 23 +CONECT 10 24 25 26 +END diff --git a/structures_3d/ZPVOLGVTNLDBFI-UHFFFAOYSA-N.sdf b/structures_3d/ZPVOLGVTNLDBFI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..57b2be7d88ca39e1c1b533c7fdeb29bba689c597 --- /dev/null +++ b/structures_3d/ZPVOLGVTNLDBFI-UHFFFAOYSA-N.sdf @@ -0,0 +1,57 @@ + + RDKit 3D + + 26 26 0 0 0 0 0 0 0 0999 V2000 + -2.5018 -1.1969 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3804 -0.6496 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4990 0.8710 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7113 1.6035 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7878 1.3221 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1639 -0.1131 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0211 -1.0735 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1263 -2.1872 -0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3581 -0.5933 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5908 -0.1509 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4678 -2.2909 -0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4846 -0.9148 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4199 -0.8219 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4753 -1.1033 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5501 1.1820 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1312 1.1775 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8828 2.6832 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0735 1.3056 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2298 1.5590 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2341 2.0444 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6936 -1.5906 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0906 -0.6542 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2109 0.0885 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8269 -1.1745 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8050 0.2131 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4810 0.4649 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 6 9 1 0 + 6 10 1 0 + 7 2 1 0 + 1 11 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 9 21 1 0 + 9 22 1 0 + 9 23 1 0 + 10 24 1 0 + 10 25 1 0 + 10 26 1 0 +M END diff --git a/structures_3d/ZPVOLGVTNLDBFI-UHFFFAOYSA-N.xyz b/structures_3d/ZPVOLGVTNLDBFI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7b8c6dd17e66cd34122a761f193b71340d49c243 --- /dev/null +++ b/structures_3d/ZPVOLGVTNLDBFI-UHFFFAOYSA-N.xyz @@ -0,0 +1,28 @@ +26 + +C -2.501827 -1.196910 -0.486841 +C -1.380360 -0.649611 0.398773 +C -1.499026 0.870976 0.546287 +C -0.711346 1.603457 -0.526201 +C 0.787833 1.322064 -0.426644 +C 1.163875 -0.113126 0.012485 +C -0.021056 -1.073481 -0.164342 +O 0.126307 -2.187159 -0.673962 +C 2.358136 -0.593279 -0.834131 +C 1.590788 -0.150875 1.490392 +H -2.467833 -2.290918 -0.532894 +H -3.484616 -0.914809 -0.094849 +H -2.419921 -0.821923 -1.512787 +H -1.475281 -1.103319 1.392911 +H -2.550062 1.181959 0.512940 +H -1.131202 1.177550 1.532754 +H -0.882848 2.683181 -0.445909 +H -1.073539 1.305599 -1.517951 +H 1.229812 1.558970 -1.403420 +H 1.234095 2.044386 0.269848 +H 2.693616 -1.590568 -0.526376 +H 2.090644 -0.654202 -1.895545 +H 3.210888 0.088503 -0.739192 +H 1.826923 -1.174456 1.804737 +H 0.804952 0.213099 2.158557 +H 2.481049 0.464891 1.661361 diff --git a/structures_3d/ZQISRDCJNBUVMM-YFKPBYRVSA-N.pdb b/structures_3d/ZQISRDCJNBUVMM-YFKPBYRVSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..646e9b0bb1a646d36a6fa2f9b495ade50ff395d9 --- /dev/null +++ b/structures_3d/ZQISRDCJNBUVMM-YFKPBYRVSA-N.pdb @@ -0,0 +1,31 @@ +HETATM 1 N1 UNL 1 -0.988 0.038 -1.807 1.00 0.00 N +HETATM 2 C1 UNL 1 -1.116 -0.166 -0.344 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.134 0.724 0.443 1.00 0.00 C +HETATM 4 C3 UNL 1 1.260 0.199 0.453 1.00 0.00 C +HETATM 5 C4 UNL 1 2.230 0.277 -0.523 1.00 0.00 C +HETATM 6 N2 UNL 1 3.318 -0.367 -0.004 1.00 0.00 N +HETATM 7 C5 UNL 1 2.983 -0.794 1.249 1.00 0.00 C +HETATM 8 N3 UNL 1 1.750 -0.465 1.556 1.00 0.00 N +HETATM 9 C6 UNL 1 -2.560 0.119 0.117 1.00 0.00 C +HETATM 10 O1 UNL 1 -3.500 -0.657 -0.624 1.00 0.00 O +HETATM 11 H1 UNL 1 -1.493 -0.705 -2.287 1.00 0.00 H +HETATM 12 H2 UNL 1 -1.404 0.926 -2.078 1.00 0.00 H +HETATM 13 H3 UNL 1 -0.898 -1.224 -0.152 1.00 0.00 H +HETATM 14 H4 UNL 1 -0.469 0.803 1.486 1.00 0.00 H +HETATM 15 H5 UNL 1 -0.141 1.748 0.047 1.00 0.00 H +HETATM 16 H6 UNL 1 2.228 0.707 -1.515 1.00 0.00 H +HETATM 17 H7 UNL 1 4.208 -0.507 -0.460 1.00 0.00 H +HETATM 18 H8 UNL 1 3.672 -1.335 1.883 1.00 0.00 H +HETATM 19 H9 UNL 1 -2.820 1.177 -0.004 1.00 0.00 H +HETATM 20 H10 UNL 1 -2.680 -0.139 1.175 1.00 0.00 H +HETATM 21 H11 UNL 1 -3.445 -0.359 -1.546 1.00 0.00 H +CONECT 1 2 11 12 +CONECT 2 3 9 13 +CONECT 3 4 14 15 +CONECT 4 5 5 8 +CONECT 5 6 16 +CONECT 6 7 17 +CONECT 7 8 8 18 +CONECT 9 10 19 20 +CONECT 10 21 +END diff --git a/structures_3d/ZQISRDCJNBUVMM-YFKPBYRVSA-N.sdf b/structures_3d/ZQISRDCJNBUVMM-YFKPBYRVSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ccc20b1255759f6e38d75664362af3d99736fcb7 --- /dev/null +++ b/structures_3d/ZQISRDCJNBUVMM-YFKPBYRVSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.9879 0.0382 -1.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1158 -0.1657 -0.3443 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1345 0.7241 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2602 0.1989 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2304 0.2766 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3176 -0.3668 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9829 -0.7943 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7495 -0.4654 1.5555 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5602 0.1194 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4997 -0.6570 -0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4931 -0.7048 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4043 0.9262 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8979 -1.2240 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4688 0.8030 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1410 1.7478 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2278 0.7071 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2079 -0.5072 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6719 -1.3352 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8196 1.1772 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6802 -0.1389 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4453 -0.3592 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 2 9 1 0 + 9 10 1 0 + 8 4 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 6 + 3 14 1 0 + 3 15 1 0 + 5 16 1 0 + 6 17 1 0 + 7 18 1 0 + 9 19 1 0 + 9 20 1 0 + 10 21 1 0 +M END diff --git a/structures_3d/ZQISRDCJNBUVMM-YFKPBYRVSA-N.xyz b/structures_3d/ZQISRDCJNBUVMM-YFKPBYRVSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..66d9e9d31c1d8c44db0f09b6c1861fbe1a535f03 --- /dev/null +++ b/structures_3d/ZQISRDCJNBUVMM-YFKPBYRVSA-N.xyz @@ -0,0 +1,23 @@ +21 + +N -0.987943 0.038159 -1.807024 +C -1.115798 -0.165674 -0.344312 +C -0.134452 0.724131 0.443232 +C 1.260166 0.198936 0.452767 +C 2.230372 0.276589 -0.523404 +N 3.317586 -0.366836 -0.004004 +C 2.982882 -0.794282 1.248555 +N 1.749529 -0.465419 1.555526 +C -2.560183 0.119442 0.117465 +O -3.499694 -0.656973 -0.623695 +H -1.493137 -0.704815 -2.287427 +H -1.404278 0.926191 -2.078254 +H -0.897859 -1.223968 -0.152066 +H -0.468783 0.802994 1.486224 +H -0.140955 1.747752 0.046797 +H 2.227789 0.707148 -1.514701 +H 4.207940 -0.507190 -0.460287 +H 3.671948 -1.335220 1.882954 +H -2.819633 1.177152 -0.004367 +H -2.680222 -0.138927 1.174618 +H -3.445272 -0.359191 -1.546408 diff --git a/structures_3d/ZQPPMHVWECSIRJ-KTKRTIGZSA-M.pdb b/structures_3d/ZQPPMHVWECSIRJ-KTKRTIGZSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ed5af12f2ed72c745f1ebb3c06271622256a8304 --- /dev/null +++ b/structures_3d/ZQPPMHVWECSIRJ-KTKRTIGZSA-M.pdb @@ -0,0 +1,72 @@ +HETATM 1 C1 UNL 1 6.454 1.809 -1.572 1.00 0.00 C +HETATM 2 C2 UNL 1 7.129 0.577 -0.991 1.00 0.00 C +HETATM 3 C3 UNL 1 6.417 -0.733 -1.338 1.00 0.00 C +HETATM 4 C4 UNL 1 4.959 -0.844 -0.879 1.00 0.00 C +HETATM 5 C5 UNL 1 4.790 -0.753 0.639 1.00 0.00 C +HETATM 6 C6 UNL 1 3.332 -0.867 1.096 1.00 0.00 C +HETATM 7 C7 UNL 1 2.723 -2.252 0.846 1.00 0.00 C +HETATM 8 C8 UNL 1 1.335 -2.415 1.477 1.00 0.00 C +HETATM 9 C9 UNL 1 0.299 -1.529 0.847 1.00 0.00 C +HETATM 10 C10 UNL 1 -0.393 -0.592 1.513 1.00 0.00 C +HETATM 11 C11 UNL 1 -1.434 0.290 0.879 1.00 0.00 C +HETATM 12 C12 UNL 1 -2.814 0.048 1.494 1.00 0.00 C +HETATM 13 C13 UNL 1 -3.881 1.035 1.005 1.00 0.00 C +HETATM 14 C14 UNL 1 -4.219 0.880 -0.480 1.00 0.00 C +HETATM 15 C15 UNL 1 -5.275 1.877 -0.970 1.00 0.00 C +HETATM 16 C16 UNL 1 -6.645 1.795 -0.287 1.00 0.00 C +HETATM 17 C17 UNL 1 -7.318 0.428 -0.365 1.00 0.00 C +HETATM 18 C18 UNL 1 -7.654 -0.063 -1.776 1.00 0.00 C +HETATM 19 O1 UNL 1 -7.572 -1.315 -1.928 1.00 0.00 O +HETATM 20 O2 UNL 1 -7.985 0.826 -2.608 1.00 0.00 O1- +HETATM 21 H1 UNL 1 5.472 1.978 -1.120 1.00 0.00 H +HETATM 22 H2 UNL 1 7.064 2.697 -1.379 1.00 0.00 H +HETATM 23 H3 UNL 1 6.326 1.714 -2.655 1.00 0.00 H +HETATM 24 H4 UNL 1 8.153 0.524 -1.382 1.00 0.00 H +HETATM 25 H5 UNL 1 7.222 0.686 0.095 1.00 0.00 H +HETATM 26 H6 UNL 1 6.990 -1.564 -0.906 1.00 0.00 H +HETATM 27 H7 UNL 1 6.447 -0.873 -2.426 1.00 0.00 H +HETATM 28 H8 UNL 1 4.351 -0.075 -1.369 1.00 0.00 H +HETATM 29 H9 UNL 1 4.578 -1.809 -1.233 1.00 0.00 H +HETATM 30 H10 UNL 1 5.392 -1.529 1.128 1.00 0.00 H +HETATM 31 H11 UNL 1 5.171 0.213 0.992 1.00 0.00 H +HETATM 32 H12 UNL 1 3.294 -0.651 2.170 1.00 0.00 H +HETATM 33 H13 UNL 1 2.735 -0.095 0.596 1.00 0.00 H +HETATM 34 H14 UNL 1 3.385 -3.017 1.269 1.00 0.00 H +HETATM 35 H15 UNL 1 2.656 -2.448 -0.230 1.00 0.00 H +HETATM 36 H16 UNL 1 1.012 -3.456 1.350 1.00 0.00 H +HETATM 37 H17 UNL 1 1.400 -2.238 2.557 1.00 0.00 H +HETATM 38 H18 UNL 1 0.103 -1.688 -0.213 1.00 0.00 H +HETATM 39 H19 UNL 1 -0.207 -0.433 2.573 1.00 0.00 H +HETATM 40 H20 UNL 1 -1.465 0.120 -0.203 1.00 0.00 H +HETATM 41 H21 UNL 1 -1.137 1.335 1.030 1.00 0.00 H +HETATM 42 H22 UNL 1 -3.141 -0.978 1.285 1.00 0.00 H +HETATM 43 H23 UNL 1 -2.746 0.139 2.586 1.00 0.00 H +HETATM 44 H24 UNL 1 -4.783 0.869 1.604 1.00 0.00 H +HETATM 45 H25 UNL 1 -3.551 2.061 1.205 1.00 0.00 H +HETATM 46 H26 UNL 1 -4.544 -0.146 -0.684 1.00 0.00 H +HETATM 47 H27 UNL 1 -3.316 1.041 -1.080 1.00 0.00 H +HETATM 48 H28 UNL 1 -4.887 2.895 -0.840 1.00 0.00 H +HETATM 49 H29 UNL 1 -5.401 1.739 -2.051 1.00 0.00 H +HETATM 50 H30 UNL 1 -6.547 2.081 0.766 1.00 0.00 H +HETATM 51 H31 UNL 1 -7.299 2.551 -0.740 1.00 0.00 H +HETATM 52 H32 UNL 1 -8.269 0.476 0.181 1.00 0.00 H +HETATM 53 H33 UNL 1 -6.707 -0.322 0.150 1.00 0.00 H +CONECT 1 2 21 22 23 +CONECT 2 3 24 25 +CONECT 3 4 26 27 +CONECT 4 5 28 29 +CONECT 5 6 30 31 +CONECT 6 7 32 33 +CONECT 7 8 34 35 +CONECT 8 9 36 37 +CONECT 9 10 10 38 +CONECT 10 11 39 +CONECT 11 12 40 41 +CONECT 12 13 42 43 +CONECT 13 14 44 45 +CONECT 14 15 46 47 +CONECT 15 16 48 49 +CONECT 16 17 50 51 +CONECT 17 18 52 53 +CONECT 18 19 19 20 +END diff --git a/structures_3d/ZQPPMHVWECSIRJ-KTKRTIGZSA-M.sdf b/structures_3d/ZQPPMHVWECSIRJ-KTKRTIGZSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..45e266c8806b2f2e7a62610a10c23ed8be0d87f0 --- /dev/null +++ b/structures_3d/ZQPPMHVWECSIRJ-KTKRTIGZSA-M.sdf @@ -0,0 +1,111 @@ + + RDKit 3D + + 53 52 0 0 0 0 0 0 0 0999 V2000 + 6.4539 1.8089 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1294 0.5766 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4174 -0.7333 -1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9590 -0.8443 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7904 -0.7525 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3315 -0.8674 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7229 -2.2517 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3352 -2.4150 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2987 -1.5295 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3930 -0.5920 1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4338 0.2902 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8144 0.0483 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8808 1.0349 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2186 0.8802 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2749 1.8770 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6453 1.7954 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3181 0.4279 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6536 -0.0630 -1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5720 -1.3153 -1.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9848 0.8261 -2.6083 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4721 1.9781 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0640 2.6973 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3264 1.7141 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1529 0.5243 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2215 0.6865 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9896 -1.5641 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4473 -0.8727 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3513 -0.0750 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5781 -1.8093 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3916 -1.5287 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1706 0.2127 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2939 -0.6507 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7354 -0.0949 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3850 -3.0173 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6565 -2.4480 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0123 -3.4555 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3996 -2.2379 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1027 -1.6883 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2067 -0.4335 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4655 0.1196 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1365 1.3348 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1412 -0.9784 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7460 0.1390 2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7829 0.8689 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5507 2.0613 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5445 -0.1458 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3159 1.0414 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8867 2.8951 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4013 1.7391 -2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5469 2.0815 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2993 2.5512 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2688 0.4761 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7073 -0.3224 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 3 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 1 21 1 0 + 1 22 1 0 + 1 23 1 0 + 2 24 1 0 + 2 25 1 0 + 3 26 1 0 + 3 27 1 0 + 4 28 1 0 + 4 29 1 0 + 5 30 1 0 + 5 31 1 0 + 6 32 1 0 + 6 33 1 0 + 7 34 1 0 + 7 35 1 0 + 8 36 1 0 + 8 37 1 0 + 9 38 1 0 + 10 39 1 0 + 11 40 1 0 + 11 41 1 0 + 12 42 1 0 + 12 43 1 0 + 13 44 1 0 + 13 45 1 0 + 14 46 1 0 + 14 47 1 0 + 15 48 1 0 + 15 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 17 53 1 0 +M CHG 1 20 -1 +M END diff --git a/structures_3d/ZQPPMHVWECSIRJ-KTKRTIGZSA-M.xyz b/structures_3d/ZQPPMHVWECSIRJ-KTKRTIGZSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a17003f69a77b89c5d02ec67e5bbc99a22474ac4 --- /dev/null +++ b/structures_3d/ZQPPMHVWECSIRJ-KTKRTIGZSA-M.xyz @@ -0,0 +1,55 @@ +53 + +C 6.453928 1.808933 -1.571616 +C 7.129407 0.576589 -0.991068 +C 6.417448 -0.733298 -1.337610 +C 4.958985 -0.844288 -0.879398 +C 4.790362 -0.752529 0.639186 +C 3.331526 -0.867412 1.095573 +C 2.722872 -2.251724 0.846273 +C 1.335240 -2.415002 1.476540 +C 0.298739 -1.529458 0.846581 +C -0.392970 -0.591972 1.513116 +C -1.433765 0.290151 0.879049 +C -2.814440 0.048288 1.493647 +C -3.880781 1.034922 1.004635 +C -4.218567 0.880248 -0.480191 +C -5.274867 1.877003 -0.970366 +C -6.645307 1.795447 -0.287347 +C -7.318068 0.427877 -0.364942 +C -7.653569 -0.063026 -1.776052 +O -7.572021 -1.315340 -1.928351 +O -7.984814 0.826083 -2.608338 +H 5.472104 1.978070 -1.119778 +H 7.064008 2.697327 -1.379001 +H 6.326383 1.714056 -2.654539 +H 8.152949 0.524303 -1.381919 +H 7.221518 0.686465 0.094817 +H 6.989607 -1.564100 -0.906109 +H 6.447274 -0.872672 -2.425644 +H 4.351281 -0.074961 -1.369088 +H 4.578090 -1.809273 -1.232768 +H 5.391589 -1.528691 1.127665 +H 5.170648 0.212716 0.992016 +H 3.293925 -0.650654 2.170474 +H 2.735365 -0.094933 0.595773 +H 3.385016 -3.017254 1.269190 +H 2.656493 -2.447995 -0.230105 +H 1.012260 -3.455527 1.350343 +H 1.399582 -2.237945 2.557084 +H 0.102720 -1.688267 -0.212550 +H -0.206682 -0.433475 2.573046 +H -1.465487 0.119621 -0.202662 +H -1.136548 1.334779 1.029519 +H -3.141208 -0.978418 1.285429 +H -2.746033 0.138962 2.585625 +H -4.782933 0.868910 1.604163 +H -3.550707 2.061296 1.205254 +H -4.544460 -0.145848 -0.684230 +H -3.315895 1.041421 -1.080358 +H -4.886650 2.895120 -0.839886 +H -5.401268 1.739103 -2.050948 +H -6.546895 2.081491 0.766321 +H -7.299289 2.551169 -0.740306 +H -8.268788 0.476088 0.181131 +H -6.707305 -0.322373 0.150118 diff --git a/structures_3d/ZQVKTHRQIXSMGY-UHFFFAOYSA-N.pdb b/structures_3d/ZQVKTHRQIXSMGY-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c9b3ceb6af8d255a4430765f59e7c041ed596b2a --- /dev/null +++ b/structures_3d/ZQVKTHRQIXSMGY-UHFFFAOYSA-N.pdb @@ -0,0 +1,32 @@ +HETATM 1 C1 UNL 1 2.435 0.214 0.273 1.00 0.00 C +HETATM 2 C2 UNL 1 3.093 -0.131 -1.054 1.00 0.00 C +HETATM 3 C3 UNL 1 0.933 0.102 0.200 1.00 0.00 C +HETATM 4 C4 UNL 1 0.157 1.204 -0.184 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.234 1.098 -0.268 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.864 -0.116 0.027 1.00 0.00 C +HETATM 7 C7 UNL 1 -3.336 -0.278 -0.048 1.00 0.00 C +HETATM 8 O1 UNL 1 -3.955 -1.298 0.191 1.00 0.00 O +HETATM 9 O2 UNL 1 -3.969 0.849 -0.420 1.00 0.00 O +HETATM 10 C8 UNL 1 -1.093 -1.221 0.405 1.00 0.00 C +HETATM 11 C9 UNL 1 0.297 -1.113 0.488 1.00 0.00 C +HETATM 12 H1 UNL 1 2.715 1.232 0.573 1.00 0.00 H +HETATM 13 H2 UNL 1 2.816 -0.449 1.059 1.00 0.00 H +HETATM 14 H3 UNL 1 4.181 -0.041 -0.972 1.00 0.00 H +HETATM 15 H4 UNL 1 2.859 -1.156 -1.359 1.00 0.00 H +HETATM 16 H5 UNL 1 2.756 0.542 -1.851 1.00 0.00 H +HETATM 17 H6 UNL 1 0.632 2.154 -0.421 1.00 0.00 H +HETATM 18 H7 UNL 1 -1.815 1.968 -0.566 1.00 0.00 H +HETATM 19 H8 UNL 1 -4.915 0.593 -0.426 1.00 0.00 H +HETATM 20 H9 UNL 1 -1.572 -2.171 0.634 1.00 0.00 H +HETATM 21 H10 UNL 1 0.881 -1.983 0.779 1.00 0.00 H +CONECT 1 2 3 12 13 +CONECT 2 14 15 16 +CONECT 3 4 11 11 +CONECT 4 5 5 17 +CONECT 5 6 18 +CONECT 6 7 10 10 +CONECT 7 8 8 9 +CONECT 9 19 +CONECT 10 11 20 +CONECT 11 21 +END diff --git a/structures_3d/ZQVKTHRQIXSMGY-UHFFFAOYSA-N.sdf b/structures_3d/ZQVKTHRQIXSMGY-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3874e58921ef9c86706ad4d51715a63648645827 --- /dev/null +++ b/structures_3d/ZQVKTHRQIXSMGY-UHFFFAOYSA-N.sdf @@ -0,0 +1,47 @@ + + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 2.4349 0.2142 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0929 -0.1306 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9329 0.1023 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1570 1.2044 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2342 1.0984 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8644 -0.1155 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3362 -0.2779 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9552 -1.2984 0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9692 0.8489 -0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0933 -1.2208 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2971 -1.1125 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7147 1.2315 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8162 -0.4488 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1807 -0.0411 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8589 -1.1562 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7565 0.5416 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6321 2.1541 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8151 1.9677 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9153 0.5931 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5719 -2.1710 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8811 -1.9833 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 2 0 + 10 11 1 0 + 11 3 2 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 2 15 1 0 + 2 16 1 0 + 4 17 1 0 + 5 18 1 0 + 9 19 1 0 + 10 20 1 0 + 11 21 1 0 +M END diff --git a/structures_3d/ZQVKTHRQIXSMGY-UHFFFAOYSA-N.xyz b/structures_3d/ZQVKTHRQIXSMGY-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..12a76b2ffd190003595f4b3251c2b6211f2e1ad3 --- /dev/null +++ b/structures_3d/ZQVKTHRQIXSMGY-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C 2.434850 0.214164 0.273277 +C 3.092873 -0.130571 -1.053954 +C 0.932871 0.102324 0.200056 +C 0.156967 1.204389 -0.183919 +C -1.234183 1.098405 -0.268030 +C -1.864357 -0.115547 0.027345 +C -3.336212 -0.277922 -0.047869 +O -3.955182 -1.298415 0.191302 +O -3.969226 0.848918 -0.420447 +C -1.093346 -1.220817 0.404826 +C 0.297054 -1.112510 0.488200 +H 2.714723 1.231522 0.572774 +H 2.816165 -0.448787 1.059498 +H 4.180665 -0.041055 -0.971503 +H 2.858928 -1.156218 -1.358899 +H 2.756494 0.541559 -1.850674 +H 0.632141 2.154086 -0.421170 +H -1.815118 1.967657 -0.566082 +H -4.915269 0.593110 -0.425509 +H -1.571894 -2.170975 0.633994 +H 0.881054 -1.983317 0.778975 diff --git a/structures_3d/ZRALSGWEFCBTJO-UHFFFAOYSA-O.pdb b/structures_3d/ZRALSGWEFCBTJO-UHFFFAOYSA-O.pdb new file mode 100644 index 0000000000000000000000000000000000000000..59b6dbfc9b99d1f9580dc2602e11d35361ec721f --- /dev/null +++ b/structures_3d/ZRALSGWEFCBTJO-UHFFFAOYSA-O.pdb @@ -0,0 +1,15 @@ +HETATM 1 N1 UNL 1 1.242 -0.316 0.348 1.00 0.00 N +HETATM 2 C1 UNL 1 0.000 0.000 -0.000 1.00 0.00 C +HETATM 3 N2 UNL 1 -0.416 1.258 0.093 1.00 0.00 N1+ +HETATM 4 N3 UNL 1 -0.826 -0.942 -0.441 1.00 0.00 N +HETATM 5 H1 UNL 1 1.891 0.383 0.688 1.00 0.00 H +HETATM 6 H2 UNL 1 1.584 -1.266 0.287 1.00 0.00 H +HETATM 7 H3 UNL 1 0.193 1.994 0.426 1.00 0.00 H +HETATM 8 H4 UNL 1 -1.358 1.525 -0.166 1.00 0.00 H +HETATM 9 H5 UNL 1 -1.777 -0.728 -0.713 1.00 0.00 H +HETATM 10 H6 UNL 1 -0.534 -1.908 -0.521 1.00 0.00 H +CONECT 1 2 5 6 +CONECT 2 3 3 4 +CONECT 3 7 8 +CONECT 4 9 10 +END diff --git a/structures_3d/ZRALSGWEFCBTJO-UHFFFAOYSA-O.sdf b/structures_3d/ZRALSGWEFCBTJO-UHFFFAOYSA-O.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3252dd85638f004ed7128e11b12f13c232bd45d7 --- /dev/null +++ b/structures_3d/ZRALSGWEFCBTJO-UHFFFAOYSA-O.sdf @@ -0,0 +1,25 @@ + + RDKit 3D + + 10 9 0 0 0 0 0 0 0 0999 V2000 + 1.2420 -0.3158 0.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4163 1.2577 0.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8258 -0.9419 -0.4412 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8911 0.3829 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5840 -1.2664 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1929 1.9942 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3576 1.5247 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7769 -0.7278 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5335 -1.9076 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 1 5 1 0 + 1 6 1 0 + 3 7 1 0 + 3 8 1 0 + 4 9 1 0 + 4 10 1 0 +M CHG 1 3 1 +M END diff --git a/structures_3d/ZRALSGWEFCBTJO-UHFFFAOYSA-O.xyz b/structures_3d/ZRALSGWEFCBTJO-UHFFFAOYSA-O.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8416b4d6d6015c1aa09670d3ce4de828ca569eb9 --- /dev/null +++ b/structures_3d/ZRALSGWEFCBTJO-UHFFFAOYSA-O.xyz @@ -0,0 +1,12 @@ +10 + +N 1.242029 -0.315802 0.348339 +C 0.000000 0.000001 -0.000000 +N -0.416255 1.257706 0.092821 +N -0.825774 -0.941903 -0.441160 +H 1.891067 0.382864 0.687511 +H 1.584004 -1.266447 0.287110 +H 0.192922 1.994198 0.425841 +H -1.357559 1.524736 -0.166143 +H -1.776925 -0.727752 -0.712953 +H -0.533509 -1.907599 -0.521365 diff --git a/structures_3d/ZRMRKCPBTJROQJ-UHFFFAOYSA-N.pdb b/structures_3d/ZRMRKCPBTJROQJ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6005df10fded1957f3a6a880b89206052db4dc12 --- /dev/null +++ b/structures_3d/ZRMRKCPBTJROQJ-UHFFFAOYSA-N.pdb @@ -0,0 +1,101 @@ +HETATM 1 O1 UNL 1 1.923 0.316 -1.372 1.00 0.00 O +HETATM 2 C1 UNL 1 2.602 -0.404 -0.429 1.00 0.00 C +HETATM 3 C2 UNL 1 3.294 0.279 0.579 1.00 0.00 C +HETATM 4 C3 UNL 1 3.330 1.791 0.717 1.00 0.00 C +HETATM 5 C4 UNL 1 2.067 2.582 0.445 1.00 0.00 C +HETATM 6 C5 UNL 1 2.129 3.658 -0.461 1.00 0.00 C +HETATM 7 C6 UNL 1 0.999 4.410 -0.779 1.00 0.00 C +HETATM 8 N1 UNL 1 1.110 5.539 -1.602 1.00 0.00 N +HETATM 9 C7 UNL 1 -0.189 4.150 -0.096 1.00 0.00 C +HETATM 10 C8 UNL 1 -0.293 3.088 0.820 1.00 0.00 C +HETATM 11 C9 UNL 1 0.847 2.314 1.080 1.00 0.00 C +HETATM 12 O2 UNL 1 0.796 1.284 1.977 1.00 0.00 O +HETATM 13 C10 UNL 1 -1.636 2.803 1.458 1.00 0.00 C +HETATM 14 C11 UNL 1 -2.527 1.958 0.568 1.00 0.00 C +HETATM 15 C12 UNL 1 -3.374 2.605 -0.349 1.00 0.00 C +HETATM 16 C13 UNL 1 -4.184 1.885 -1.220 1.00 0.00 C +HETATM 17 C14 UNL 1 -4.056 0.497 -1.246 1.00 0.00 C +HETATM 18 C15 UNL 1 -3.211 -0.198 -0.352 1.00 0.00 C +HETATM 19 C16 UNL 1 -3.231 -1.709 -0.447 1.00 0.00 C +HETATM 20 C17 UNL 1 -1.935 -2.492 -0.391 1.00 0.00 C +HETATM 21 C18 UNL 1 -0.722 -2.135 -1.002 1.00 0.00 C +HETATM 22 C19 UNL 1 0.405 -2.971 -0.910 1.00 0.00 C +HETATM 23 C20 UNL 1 1.754 -2.576 -1.482 1.00 0.00 C +HETATM 24 C21 UNL 1 2.593 -1.807 -0.485 1.00 0.00 C +HETATM 25 C22 UNL 1 3.352 -2.523 0.460 1.00 0.00 C +HETATM 26 C23 UNL 1 4.123 -1.869 1.419 1.00 0.00 C +HETATM 27 C24 UNL 1 4.041 -0.479 1.502 1.00 0.00 C +HETATM 28 N2 UNL 1 4.785 -2.601 2.412 1.00 0.00 N +HETATM 29 C25 UNL 1 0.298 -4.190 -0.217 1.00 0.00 C +HETATM 30 C26 UNL 1 -0.880 -4.558 0.424 1.00 0.00 C +HETATM 31 N3 UNL 1 -1.006 -5.825 1.001 1.00 0.00 N +HETATM 32 C27 UNL 1 -1.994 -3.731 0.286 1.00 0.00 C +HETATM 33 O3 UNL 1 -0.557 -0.976 -1.710 1.00 0.00 O +HETATM 34 C28 UNL 1 -2.473 0.554 0.576 1.00 0.00 C +HETATM 35 O4 UNL 1 -1.653 -0.019 1.511 1.00 0.00 O +HETATM 36 N4 UNL 1 -4.930 2.542 -2.202 1.00 0.00 N +HETATM 37 H1 UNL 1 1.046 -0.106 -1.478 1.00 0.00 H +HETATM 38 H2 UNL 1 4.136 2.140 0.057 1.00 0.00 H +HETATM 39 H3 UNL 1 3.643 2.060 1.735 1.00 0.00 H +HETATM 40 H4 UNL 1 3.076 3.897 -0.938 1.00 0.00 H +HETATM 41 H5 UNL 1 1.868 5.467 -2.275 1.00 0.00 H +HETATM 42 H6 UNL 1 0.235 5.807 -2.038 1.00 0.00 H +HETATM 43 H7 UNL 1 -1.055 4.779 -0.287 1.00 0.00 H +HETATM 44 H8 UNL 1 -0.066 0.837 1.857 1.00 0.00 H +HETATM 45 H9 UNL 1 -2.137 3.756 1.680 1.00 0.00 H +HETATM 46 H10 UNL 1 -1.517 2.338 2.444 1.00 0.00 H +HETATM 47 H11 UNL 1 -3.393 3.692 -0.383 1.00 0.00 H +HETATM 48 H12 UNL 1 -4.637 -0.062 -1.979 1.00 0.00 H +HETATM 49 H13 UNL 1 -3.721 -2.016 -1.381 1.00 0.00 H +HETATM 50 H14 UNL 1 -3.895 -2.041 0.363 1.00 0.00 H +HETATM 51 H15 UNL 1 2.300 -3.479 -1.791 1.00 0.00 H +HETATM 52 H16 UNL 1 1.633 -2.015 -2.417 1.00 0.00 H +HETATM 53 H17 UNL 1 3.336 -3.609 0.445 1.00 0.00 H +HETATM 54 H18 UNL 1 4.571 0.035 2.301 1.00 0.00 H +HETATM 55 H19 UNL 1 5.537 -2.085 2.860 1.00 0.00 H +HETATM 56 H20 UNL 1 5.076 -3.525 2.112 1.00 0.00 H +HETATM 57 H21 UNL 1 1.160 -4.852 -0.167 1.00 0.00 H +HETATM 58 H22 UNL 1 -1.738 -5.895 1.700 1.00 0.00 H +HETATM 59 H23 UNL 1 -0.127 -6.219 1.326 1.00 0.00 H +HETATM 60 H24 UNL 1 -2.938 -4.063 0.716 1.00 0.00 H +HETATM 61 H25 UNL 1 -1.413 -0.536 -1.848 1.00 0.00 H +HETATM 62 H26 UNL 1 -1.663 -0.986 1.423 1.00 0.00 H +HETATM 63 H27 UNL 1 -5.211 3.484 -1.945 1.00 0.00 H +HETATM 64 H28 UNL 1 -5.705 2.001 -2.574 1.00 0.00 H +CONECT 1 2 37 +CONECT 2 3 3 24 +CONECT 3 4 27 +CONECT 4 5 38 39 +CONECT 5 6 11 11 +CONECT 6 7 7 40 +CONECT 7 8 9 +CONECT 8 41 42 +CONECT 9 10 10 43 +CONECT 10 11 13 +CONECT 11 12 +CONECT 12 44 +CONECT 13 14 45 46 +CONECT 14 15 34 34 +CONECT 15 16 16 47 +CONECT 16 17 36 +CONECT 17 18 18 48 +CONECT 18 19 34 +CONECT 19 20 49 50 +CONECT 20 21 32 32 +CONECT 21 22 22 33 +CONECT 22 23 29 +CONECT 23 24 51 52 +CONECT 24 25 25 +CONECT 25 26 53 +CONECT 26 27 27 28 +CONECT 27 54 +CONECT 28 55 56 +CONECT 29 30 30 57 +CONECT 30 31 32 +CONECT 31 58 59 +CONECT 32 60 +CONECT 33 61 +CONECT 34 35 +CONECT 35 62 +CONECT 36 63 64 +END diff --git a/structures_3d/ZRMRKCPBTJROQJ-UHFFFAOYSA-N.sdf b/structures_3d/ZRMRKCPBTJROQJ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3c929a09044b384f00c47c268497d19432070f90 --- /dev/null +++ b/structures_3d/ZRMRKCPBTJROQJ-UHFFFAOYSA-N.sdf @@ -0,0 +1,137 @@ + + RDKit 3D + + 64 68 0 0 0 0 0 0 0 0999 V2000 + 1.9230 0.3157 -1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6024 -0.4045 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2942 0.2794 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3297 1.7907 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0671 2.5823 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1292 3.6577 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9991 4.4105 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1102 5.5392 -1.6016 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1890 4.1503 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2935 3.0877 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8472 2.3141 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7958 1.2836 1.9767 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6358 2.8034 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5271 1.9582 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3744 2.6053 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1843 1.8847 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0559 0.4968 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2106 -0.1980 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2315 -1.7091 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9350 -2.4919 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7219 -2.1351 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4050 -2.9713 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7537 -2.5762 -1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5934 -1.8072 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3515 -2.5227 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1235 -1.8688 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0413 -0.4785 1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7852 -2.6008 2.4122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2984 -4.1898 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8798 -4.5583 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0058 -5.8247 1.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9936 -3.7312 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5566 -0.9755 -1.7105 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4733 0.5537 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6528 -0.0188 1.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9301 2.5424 -2.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0463 -0.1060 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1361 2.1397 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6430 2.0597 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0765 3.8974 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8676 5.4675 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2345 5.8071 -2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0552 4.7786 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0660 0.8371 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1369 3.7560 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5170 2.3381 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3932 3.6922 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6371 -0.0615 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7210 -2.0156 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8951 -2.0408 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2997 -3.4787 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6335 -2.0146 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3363 -3.6090 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5712 0.0352 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5367 -2.0850 2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0761 -3.5245 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1596 -4.8520 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7381 -5.8953 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1272 -6.2189 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9381 -4.0626 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4130 -0.5362 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6628 -0.9863 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2108 3.4840 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7047 2.0013 -2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 10 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 22 29 1 0 + 29 30 2 0 + 30 31 1 0 + 30 32 1 0 + 21 33 1 0 + 18 34 1 0 + 34 35 1 0 + 16 36 1 0 + 24 2 1 0 + 27 3 1 0 + 11 5 2 0 + 34 14 2 0 + 32 20 2 0 + 1 37 1 0 + 4 38 1 0 + 4 39 1 0 + 6 40 1 0 + 8 41 1 0 + 8 42 1 0 + 9 43 1 0 + 12 44 1 0 + 13 45 1 0 + 13 46 1 0 + 15 47 1 0 + 17 48 1 0 + 19 49 1 0 + 19 50 1 0 + 23 51 1 0 + 23 52 1 0 + 25 53 1 0 + 27 54 1 0 + 28 55 1 0 + 28 56 1 0 + 29 57 1 0 + 31 58 1 0 + 31 59 1 0 + 32 60 1 0 + 33 61 1 0 + 35 62 1 0 + 36 63 1 0 + 36 64 1 0 +M END diff --git a/structures_3d/ZRMRKCPBTJROQJ-UHFFFAOYSA-N.xyz b/structures_3d/ZRMRKCPBTJROQJ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1f5a8febcf822d76342474d241490d0b944cd624 --- /dev/null +++ b/structures_3d/ZRMRKCPBTJROQJ-UHFFFAOYSA-N.xyz @@ -0,0 +1,66 @@ +64 + +O 1.923022 0.315698 -1.371896 +C 2.602397 -0.404467 -0.429434 +C 3.294205 0.279385 0.578640 +C 3.329748 1.790704 0.716529 +C 2.067148 2.582305 0.445189 +C 2.129190 3.657674 -0.460937 +C 0.999148 4.410456 -0.778826 +N 1.110213 5.539189 -1.601636 +C -0.189009 4.150333 -0.096471 +C -0.293481 3.087746 0.819917 +C 0.847159 2.314146 1.079524 +O 0.795846 1.283569 1.976736 +C -1.635801 2.803374 1.458216 +C -2.527126 1.958157 0.568271 +C -3.374409 2.605283 -0.349192 +C -4.184315 1.884658 -1.220374 +C -4.055855 0.496797 -1.245965 +C -3.210611 -0.198044 -0.352223 +C -3.231485 -1.709057 -0.447229 +C -1.935024 -2.491855 -0.391400 +C -0.721907 -2.135095 -1.002240 +C 0.405032 -2.971274 -0.910235 +C 1.753741 -2.576181 -1.482418 +C 2.593448 -1.807160 -0.484552 +C 3.351525 -2.522667 0.460401 +C 4.123489 -1.868809 1.418658 +C 4.041277 -0.478538 1.502478 +N 4.785244 -2.600762 2.412243 +C 0.298434 -4.189850 -0.216514 +C -0.879805 -4.558254 0.424141 +N -1.005784 -5.824698 1.001139 +C -1.993626 -3.731207 0.285881 +O -0.556570 -0.975501 -1.710463 +C -2.473341 0.553662 0.576332 +O -1.652810 -0.018781 1.510869 +N -4.930119 2.542371 -2.202432 +H 1.046296 -0.106030 -1.478036 +H 4.136070 2.139698 0.056885 +H 3.643023 2.059681 1.735085 +H 3.076473 3.897431 -0.937992 +H 1.867594 5.467476 -2.274940 +H 0.234550 5.807064 -2.038321 +H -1.055226 4.778623 -0.286938 +H -0.065984 0.837097 1.857357 +H -2.136899 3.755981 1.679973 +H -1.516957 2.338100 2.443892 +H -3.393229 3.692199 -0.383018 +H -4.637127 -0.061547 -1.978633 +H -3.720973 -2.015627 -1.381238 +H -3.895149 -2.040814 0.362744 +H 2.299685 -3.478705 -1.790949 +H 1.633471 -2.014600 -2.416504 +H 3.336348 -3.609011 0.445425 +H 4.571171 0.035237 2.301434 +H 5.536717 -2.084960 2.859567 +H 5.076120 -3.524529 2.111997 +H 1.159577 -4.851981 -0.167264 +H -1.738135 -5.895310 1.700303 +H -0.127152 -6.218888 1.325983 +H -2.938096 -4.062604 0.715684 +H -1.412954 -0.536238 -1.847893 +H -1.662832 -0.986336 1.422981 +H -5.210822 3.483956 -1.944548 +H -5.704746 2.001334 -2.573765 diff --git a/structures_3d/ZSIAUFGUXNUGDI-UHFFFAOYSA-N.pdb b/structures_3d/ZSIAUFGUXNUGDI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..28b9939c71a2ba1f0ccf2f7fac60494a486bcb6a --- /dev/null +++ b/structures_3d/ZSIAUFGUXNUGDI-UHFFFAOYSA-N.pdb @@ -0,0 +1,29 @@ +HETATM 1 C1 UNL 1 -3.184 0.274 -0.304 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.790 -0.274 -0.036 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.755 0.359 -0.967 1.00 0.00 C +HETATM 4 C4 UNL 1 0.646 -0.242 -0.819 1.00 0.00 C +HETATM 5 C5 UNL 1 1.289 0.042 0.543 1.00 0.00 C +HETATM 6 C6 UNL 1 2.712 -0.501 0.630 1.00 0.00 C +HETATM 7 O1 UNL 1 3.560 0.141 -0.310 1.00 0.00 O +HETATM 8 H1 UNL 1 -3.909 -0.187 0.374 1.00 0.00 H +HETATM 9 H2 UNL 1 -3.498 0.064 -1.331 1.00 0.00 H +HETATM 10 H3 UNL 1 -3.216 1.358 -0.149 1.00 0.00 H +HETATM 11 H4 UNL 1 -1.533 -0.078 1.010 1.00 0.00 H +HETATM 12 H5 UNL 1 -1.800 -1.361 -0.173 1.00 0.00 H +HETATM 13 H6 UNL 1 -0.712 1.441 -0.793 1.00 0.00 H +HETATM 14 H7 UNL 1 -1.077 0.219 -2.007 1.00 0.00 H +HETATM 15 H8 UNL 1 1.278 0.174 -1.613 1.00 0.00 H +HETATM 16 H9 UNL 1 0.601 -1.325 -0.987 1.00 0.00 H +HETATM 17 H10 UNL 1 0.695 -0.412 1.343 1.00 0.00 H +HETATM 18 H11 UNL 1 1.303 1.125 0.710 1.00 0.00 H +HETATM 19 H12 UNL 1 2.732 -1.577 0.431 1.00 0.00 H +HETATM 20 H13 UNL 1 3.123 -0.335 1.631 1.00 0.00 H +HETATM 21 H14 UNL 1 3.537 1.095 -0.122 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 11 12 +CONECT 3 4 13 14 +CONECT 4 5 15 16 +CONECT 5 6 17 18 +CONECT 6 7 19 20 +CONECT 7 21 +END diff --git a/structures_3d/ZSIAUFGUXNUGDI-UHFFFAOYSA-N.sdf b/structures_3d/ZSIAUFGUXNUGDI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..72c59456f45d9dc6968dc92e9c3d713412a55567 --- /dev/null +++ b/structures_3d/ZSIAUFGUXNUGDI-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 21 20 0 0 0 0 0 0 0 0999 V2000 + -3.1840 0.2744 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7904 -0.2737 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7550 0.3586 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6461 -0.2423 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2885 0.0417 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7116 -0.5014 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5600 0.1414 -0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9092 -0.1869 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4982 0.0641 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2156 1.3577 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5332 -0.0776 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8000 -1.3612 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7116 1.4407 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0772 0.2192 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2776 0.1744 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6013 -1.3251 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6947 -0.4119 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3027 1.1254 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7320 -1.5773 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1228 -0.3351 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5370 1.0950 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 1 8 1 0 + 1 9 1 0 + 1 10 1 0 + 2 11 1 0 + 2 12 1 0 + 3 13 1 0 + 3 14 1 0 + 4 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 +M END diff --git a/structures_3d/ZSIAUFGUXNUGDI-UHFFFAOYSA-N.xyz b/structures_3d/ZSIAUFGUXNUGDI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..615d5163037fa7675950edb6a6b85817605572ce --- /dev/null +++ b/structures_3d/ZSIAUFGUXNUGDI-UHFFFAOYSA-N.xyz @@ -0,0 +1,23 @@ +21 + +C -3.184034 0.274430 -0.303824 +C -1.790429 -0.273683 -0.036177 +C -0.755007 0.358596 -0.967020 +C 0.646147 -0.242319 -0.818582 +C 1.288543 0.041679 0.543003 +C 2.711575 -0.501388 0.630462 +O 3.560013 0.141406 -0.310339 +H -3.909187 -0.186936 0.373865 +H -3.498228 0.064052 -1.331131 +H -3.215591 1.357698 -0.149248 +H -1.533168 -0.077626 1.010019 +H -1.800010 -1.361171 -0.172577 +H -0.711594 1.440723 -0.793334 +H -1.077156 0.219174 -2.006585 +H 1.277611 0.174444 -1.612631 +H 0.601313 -1.325133 -0.987340 +H 0.694729 -0.411935 1.343248 +H 1.302663 1.125360 0.709915 +H 2.732002 -1.577316 0.430863 +H 3.122830 -0.335066 1.631231 +H 3.536978 1.095011 -0.121630 diff --git a/structures_3d/ZTUKZULGOCFJET-UHFFFAOYSA-N.pdb b/structures_3d/ZTUKZULGOCFJET-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d2873c7e3ea34e6fcae0027a11a2440bcc061d3c --- /dev/null +++ b/structures_3d/ZTUKZULGOCFJET-UHFFFAOYSA-N.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 -3.061 -0.013 -0.150 1.00 0.00 C +HETATM 2 C2 UNL 1 -2.747 0.661 1.156 1.00 0.00 C +HETATM 3 C3 UNL 1 -1.262 0.861 1.113 1.00 0.00 C +HETATM 4 O1 UNL 1 -0.704 1.614 1.900 1.00 0.00 O +HETATM 5 N1 UNL 1 -0.730 0.081 0.106 1.00 0.00 N +HETATM 6 C4 UNL 1 -1.734 -0.526 -0.621 1.00 0.00 C +HETATM 7 O2 UNL 1 -1.660 -1.350 -1.523 1.00 0.00 O +HETATM 8 C5 UNL 1 0.672 -0.075 -0.150 1.00 0.00 C +HETATM 9 C6 UNL 1 1.145 -0.690 -1.323 1.00 0.00 C +HETATM 10 C7 UNL 1 2.515 -0.843 -1.575 1.00 0.00 C +HETATM 11 C8 UNL 1 3.451 -0.385 -0.658 1.00 0.00 C +HETATM 12 C9 UNL 1 3.015 0.227 0.510 1.00 0.00 C +HETATM 13 C10 UNL 1 1.644 0.379 0.758 1.00 0.00 C +HETATM 14 H1 UNL 1 -3.449 0.696 -0.888 1.00 0.00 H +HETATM 15 H2 UNL 1 -3.773 -0.833 -0.020 1.00 0.00 H +HETATM 16 H3 UNL 1 -3.267 1.618 1.251 1.00 0.00 H +HETATM 17 H4 UNL 1 -2.994 0.023 2.010 1.00 0.00 H +HETATM 18 H5 UNL 1 0.471 -1.055 -2.092 1.00 0.00 H +HETATM 19 H6 UNL 1 2.843 -1.322 -2.495 1.00 0.00 H +HETATM 20 H7 UNL 1 4.513 -0.503 -0.852 1.00 0.00 H +HETATM 21 H8 UNL 1 3.737 0.588 1.238 1.00 0.00 H +HETATM 22 H9 UNL 1 1.376 0.849 1.700 1.00 0.00 H +CONECT 1 2 6 14 15 +CONECT 2 3 16 17 +CONECT 3 4 4 5 +CONECT 5 6 8 +CONECT 6 7 7 +CONECT 8 9 9 13 +CONECT 9 10 18 +CONECT 10 11 11 19 +CONECT 11 12 20 +CONECT 12 13 13 21 +CONECT 13 22 +END diff --git a/structures_3d/ZTUKZULGOCFJET-UHFFFAOYSA-N.sdf b/structures_3d/ZTUKZULGOCFJET-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6b9337b7eb1d2e29e776cb723a878c231de04e67 --- /dev/null +++ b/structures_3d/ZTUKZULGOCFJET-UHFFFAOYSA-N.sdf @@ -0,0 +1,50 @@ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -3.0608 -0.0133 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7469 0.6611 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2624 0.8607 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7042 1.6138 1.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7305 0.0815 0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7339 -0.5265 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6602 -1.3500 -1.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6721 -0.0750 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1446 -0.6896 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5146 -0.8434 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4507 -0.3849 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0148 0.2266 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6440 0.3786 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4486 0.6961 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7726 -0.8328 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2672 1.6180 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9942 0.0225 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4711 -1.0552 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8426 -1.3217 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5132 -0.5034 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7374 0.5878 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3763 0.8492 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 6 1 1 0 + 13 8 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 2 17 1 0 + 9 18 1 0 + 10 19 1 0 + 11 20 1 0 + 12 21 1 0 + 13 22 1 0 +M END diff --git a/structures_3d/ZTUKZULGOCFJET-UHFFFAOYSA-N.xyz b/structures_3d/ZTUKZULGOCFJET-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6b65087d620dea2ff8b564227b22fcaa2d0ac3b8 --- /dev/null +++ b/structures_3d/ZTUKZULGOCFJET-UHFFFAOYSA-N.xyz @@ -0,0 +1,24 @@ +22 + +C -3.060815 -0.013325 -0.150365 +C -2.746862 0.661104 1.156417 +C -1.262413 0.860677 1.113259 +O -0.704224 1.613766 1.900152 +N -0.730475 0.081477 0.105986 +C -1.733918 -0.526468 -0.620798 +O -1.660184 -1.350039 -1.523135 +C 0.672057 -0.074961 -0.150234 +C 1.144644 -0.689642 -1.322841 +C 2.514632 -0.843394 -1.574953 +C 3.450695 -0.384887 -0.657847 +C 3.014849 0.226642 0.509885 +C 1.644018 0.378596 0.758478 +H -3.448609 0.696115 -0.888278 +H -3.772594 -0.832812 -0.019532 +H -3.267192 1.618015 1.250674 +H -2.994202 0.022502 2.010358 +H 0.471135 -1.055231 -2.092234 +H 2.842565 -1.321676 -2.494837 +H 4.513153 -0.503389 -0.851943 +H 3.737444 0.587756 1.237851 +H 1.376297 0.849173 1.699816 diff --git a/structures_3d/ZUVBIBLYOCVYJU-UHFFFAOYSA-N.pdb b/structures_3d/ZUVBIBLYOCVYJU-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0730ca2cc70797a3808661493673a7160860a52e --- /dev/null +++ b/structures_3d/ZUVBIBLYOCVYJU-UHFFFAOYSA-N.pdb @@ -0,0 +1,33 @@ +HETATM 1 C1 UNL 1 2.683 -0.650 0.254 1.00 0.00 C +HETATM 2 C2 UNL 1 1.635 -1.377 -0.310 1.00 0.00 C +HETATM 3 C3 UNL 1 0.328 -0.864 -0.334 1.00 0.00 C +HETATM 4 C4 UNL 1 0.062 0.416 0.216 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.274 0.883 0.211 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.293 0.112 -0.346 1.00 0.00 C +HETATM 7 C7 UNL 1 -2.024 -1.126 -0.904 1.00 0.00 C +HETATM 8 C8 UNL 1 -0.719 -1.615 -0.894 1.00 0.00 C +HETATM 9 O1 UNL 1 -3.587 0.543 -0.358 1.00 0.00 O +HETATM 10 C9 UNL 1 1.152 1.140 0.753 1.00 0.00 C +HETATM 11 C10 UNL 1 2.441 0.610 0.787 1.00 0.00 C +HETATM 12 O2 UNL 1 1.023 2.406 1.261 1.00 0.00 O +HETATM 13 H1 UNL 1 3.687 -1.065 0.272 1.00 0.00 H +HETATM 14 H2 UNL 1 1.847 -2.360 -0.726 1.00 0.00 H +HETATM 15 H3 UNL 1 -1.522 1.838 0.661 1.00 0.00 H +HETATM 16 H4 UNL 1 -2.827 -1.717 -1.336 1.00 0.00 H +HETATM 17 H5 UNL 1 -0.525 -2.595 -1.324 1.00 0.00 H +HETATM 18 H6 UNL 1 -3.644 1.390 0.113 1.00 0.00 H +HETATM 19 H7 UNL 1 3.254 1.186 1.219 1.00 0.00 H +HETATM 20 H8 UNL 1 0.301 2.846 0.786 1.00 0.00 H +CONECT 1 2 11 11 13 +CONECT 2 3 3 14 +CONECT 3 4 8 +CONECT 4 5 10 10 +CONECT 5 6 6 15 +CONECT 6 7 9 +CONECT 7 8 8 16 +CONECT 8 17 +CONECT 9 18 +CONECT 10 11 12 +CONECT 11 19 +CONECT 12 20 +END diff --git a/structures_3d/ZUVBIBLYOCVYJU-UHFFFAOYSA-N.sdf b/structures_3d/ZUVBIBLYOCVYJU-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6078c68fd92cfbe599abf8d606d1928cbf1e6864 --- /dev/null +++ b/structures_3d/ZUVBIBLYOCVYJU-UHFFFAOYSA-N.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 2.6832 -0.6502 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6353 -1.3775 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3278 -0.8636 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0621 0.4163 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2743 0.8827 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2931 0.1125 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0237 -1.1263 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7186 -1.6149 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5871 0.5427 -0.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1523 1.1400 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4405 0.6096 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0234 2.4063 1.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6874 -1.0649 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8472 -2.3604 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5217 1.8379 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8265 -1.7168 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5252 -2.5954 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6440 1.3896 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2540 1.1863 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3012 2.8461 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 6 9 1 0 + 4 10 2 0 + 10 11 1 0 + 10 12 1 0 + 11 1 2 0 + 8 3 1 0 + 1 13 1 0 + 2 14 1 0 + 5 15 1 0 + 7 16 1 0 + 8 17 1 0 + 9 18 1 0 + 11 19 1 0 + 12 20 1 0 +M END diff --git a/structures_3d/ZUVBIBLYOCVYJU-UHFFFAOYSA-N.xyz b/structures_3d/ZUVBIBLYOCVYJU-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..668f7d77890b7bd6e0227b6a5bd57d4e6cf80445 --- /dev/null +++ b/structures_3d/ZUVBIBLYOCVYJU-UHFFFAOYSA-N.xyz @@ -0,0 +1,22 @@ +20 + +C 2.683159 -0.650163 0.253674 +C 1.635286 -1.377496 -0.310103 +C 0.327768 -0.863573 -0.333817 +C 0.062099 0.416346 0.216327 +C -1.274304 0.882742 0.211098 +C -2.293086 0.112459 -0.345870 +C -2.023678 -1.126310 -0.904181 +C -0.718577 -1.614915 -0.893708 +O -3.587133 0.542748 -0.358205 +C 1.152319 1.139980 0.752959 +C 2.440516 0.609612 0.787194 +O 1.023391 2.406321 1.260525 +H 3.687426 -1.064872 0.271679 +H 1.847182 -2.360445 -0.726458 +H -1.521705 1.837852 0.661072 +H -2.826549 -1.716831 -1.336074 +H -0.525208 -2.595376 -1.323760 +H -3.644047 1.389566 0.113098 +H 3.253974 1.186252 1.218761 +H 0.301166 2.846102 0.785787 diff --git a/structures_3d/ZVUOHYWFQWXIHQ-UHFFFAOYSA-M.pdb b/structures_3d/ZVUOHYWFQWXIHQ-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e0102c4e2ad47c225bac152f9ce6b5e4e0d3f617 --- /dev/null +++ b/structures_3d/ZVUOHYWFQWXIHQ-UHFFFAOYSA-M.pdb @@ -0,0 +1,51 @@ +HETATM 1 C1 UNL 1 4.018 -0.443 -2.019 1.00 0.00 C +HETATM 2 N1 UNL 1 3.492 -0.267 -0.672 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 2.312 0.303 -0.384 1.00 0.00 C +HETATM 4 N2 UNL 1 2.159 0.269 0.950 1.00 0.00 N +HETATM 5 C3 UNL 1 3.268 -0.334 1.523 1.00 0.00 C +HETATM 6 C4 UNL 1 4.105 -0.677 0.499 1.00 0.00 C +HETATM 7 C5 UNL 1 1.001 0.805 1.672 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.263 0.307 1.023 1.00 0.00 C +HETATM 9 C7 UNL 1 -1.138 1.201 0.385 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.306 0.746 -0.252 1.00 0.00 C +HETATM 11 C9 UNL 1 -3.183 1.634 -0.894 1.00 0.00 C +HETATM 12 C10 UNL 1 -4.338 1.166 -1.522 1.00 0.00 C +HETATM 13 C11 UNL 1 -4.631 -0.194 -1.516 1.00 0.00 C +HETATM 14 C12 UNL 1 -3.771 -1.090 -0.880 1.00 0.00 C +HETATM 15 C13 UNL 1 -2.605 -0.636 -0.244 1.00 0.00 C +HETATM 16 C14 UNL 1 -1.733 -1.524 0.402 1.00 0.00 C +HETATM 17 C15 UNL 1 -0.575 -1.059 1.029 1.00 0.00 C +HETATM 18 BR1 UNL 1 0.000 0.000 0.000 1.00 0.00 BR1- +HETATM 19 H1 UNL 1 3.507 0.237 -2.707 1.00 0.00 H +HETATM 20 H2 UNL 1 5.089 -0.222 -2.025 1.00 0.00 H +HETATM 21 H3 UNL 1 3.849 -1.477 -2.332 1.00 0.00 H +HETATM 22 H4 UNL 1 1.610 0.713 -1.102 1.00 0.00 H +HETATM 23 H5 UNL 1 3.317 -0.444 2.593 1.00 0.00 H +HETATM 24 H6 UNL 1 5.065 -1.161 0.450 1.00 0.00 H +HETATM 25 H7 UNL 1 1.069 1.898 1.645 1.00 0.00 H +HETATM 26 H8 UNL 1 1.033 0.488 2.720 1.00 0.00 H +HETATM 27 H9 UNL 1 -0.920 2.268 0.382 1.00 0.00 H +HETATM 28 H10 UNL 1 -2.982 2.703 -0.908 1.00 0.00 H +HETATM 29 H11 UNL 1 -5.013 1.863 -2.013 1.00 0.00 H +HETATM 30 H12 UNL 1 -5.534 -0.559 -2.002 1.00 0.00 H +HETATM 31 H13 UNL 1 -4.023 -2.149 -0.883 1.00 0.00 H +HETATM 32 H14 UNL 1 -1.956 -2.589 0.424 1.00 0.00 H +HETATM 33 H15 UNL 1 0.078 -1.776 1.523 1.00 0.00 H +CONECT 1 2 19 20 21 +CONECT 2 3 3 6 +CONECT 3 4 22 +CONECT 4 5 7 +CONECT 5 6 6 23 +CONECT 6 24 +CONECT 7 8 25 26 +CONECT 8 9 9 17 +CONECT 9 10 27 +CONECT 10 11 11 15 +CONECT 11 12 28 +CONECT 12 13 13 29 +CONECT 13 14 30 +CONECT 14 15 15 31 +CONECT 15 16 +CONECT 16 17 17 32 +CONECT 17 33 +END diff --git a/structures_3d/ZVUOHYWFQWXIHQ-UHFFFAOYSA-M.sdf b/structures_3d/ZVUOHYWFQWXIHQ-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c58390e62d4dd4cd0d35fc1dee13e76a1298b9c6 --- /dev/null +++ b/structures_3d/ZVUOHYWFQWXIHQ-UHFFFAOYSA-M.sdf @@ -0,0 +1,73 @@ + + RDKit 3D + + 33 34 0 0 0 0 0 0 0 0999 V2000 + 4.0179 -0.4430 -2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4919 -0.2671 -0.6719 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3117 0.3029 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1593 0.2688 0.9502 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2679 -0.3335 1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1052 -0.6765 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0009 0.8051 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2631 0.3067 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1383 1.2007 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3058 0.7456 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1834 1.6341 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3383 1.1657 -1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6312 -0.1945 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7709 -1.0904 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6050 -0.6355 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7330 -1.5235 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5754 -1.0588 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5072 0.2367 -2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0886 -0.2218 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8491 -1.4768 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6098 0.7126 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3170 -0.4439 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0651 -1.1614 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0690 1.8983 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0335 0.4885 2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9195 2.2680 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9815 2.7031 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0129 1.8635 -2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5336 -0.5589 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0235 -2.1489 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9562 -2.5892 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0778 -1.7764 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 6 2 1 0 + 17 8 1 0 + 15 10 1 0 + 1 19 1 0 + 1 20 1 0 + 1 21 1 0 + 3 22 1 0 + 5 23 1 0 + 6 24 1 0 + 7 25 1 0 + 7 26 1 0 + 9 27 1 0 + 11 28 1 0 + 12 29 1 0 + 13 30 1 0 + 14 31 1 0 + 16 32 1 0 + 17 33 1 0 +M CHG 2 2 1 18 -1 +M END diff --git a/structures_3d/ZVUOHYWFQWXIHQ-UHFFFAOYSA-M.xyz b/structures_3d/ZVUOHYWFQWXIHQ-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ccf35b115105a9f7e8179fdec4f1eeb95b9b0e74 --- /dev/null +++ b/structures_3d/ZVUOHYWFQWXIHQ-UHFFFAOYSA-M.xyz @@ -0,0 +1,35 @@ +33 + +C 4.017908 -0.442977 -2.019320 +N 3.491873 -0.267078 -0.671888 +C 2.311664 0.302906 -0.383731 +N 2.159279 0.268764 0.950210 +C 3.267916 -0.333502 1.523382 +C 4.105154 -0.676545 0.499462 +C 1.000943 0.805129 1.671631 +C -0.263116 0.306729 1.022519 +C -1.138308 1.200665 0.384789 +C -2.305823 0.745606 -0.251529 +C -3.183435 1.634142 -0.893938 +C -4.338281 1.165742 -1.522437 +C -4.631247 -0.194472 -1.515974 +C -3.770874 -1.090416 -0.880236 +C -2.605048 -0.635527 -0.244249 +C -1.733042 -1.523537 0.402089 +C -0.575352 -1.058842 1.029240 +Br 0.000000 0.000000 0.000000 +H 3.507234 0.236687 -2.706713 +H 5.088620 -0.221776 -2.024647 +H 3.849145 -1.476803 -2.331610 +H 1.609756 0.712553 -1.102186 +H 3.316992 -0.443905 2.593214 +H 5.065074 -1.161440 0.449922 +H 1.068993 1.898280 1.644712 +H 1.033453 0.488476 2.719958 +H -0.919523 2.268047 0.381796 +H -2.981535 2.703054 -0.908278 +H -5.012940 1.863463 -2.013341 +H -5.533553 -0.558894 -2.001787 +H -4.023495 -2.148917 -0.882956 +H -1.956195 -2.589209 0.424177 +H 0.077763 -1.776399 1.522563 diff --git a/structures_3d/ZWAJLVLEBYIOTI-UHFFFAOYSA-N.pdb b/structures_3d/ZWAJLVLEBYIOTI-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b910534028525c74c1aa66cb3cea0bbe5cb90875 --- /dev/null +++ b/structures_3d/ZWAJLVLEBYIOTI-UHFFFAOYSA-N.pdb @@ -0,0 +1,24 @@ +HETATM 1 C1 UNL 1 -0.667 -1.181 -0.185 1.00 0.00 C +HETATM 2 C2 UNL 1 -1.353 0.206 0.022 1.00 0.00 C +HETATM 3 C3 UNL 1 -0.421 1.431 -0.222 1.00 0.00 C +HETATM 4 C4 UNL 1 0.822 1.119 0.512 1.00 0.00 C +HETATM 5 C5 UNL 1 1.443 -0.025 -0.329 1.00 0.00 C +HETATM 6 C6 UNL 1 0.828 -1.234 0.254 1.00 0.00 C +HETATM 7 O1 UNL 1 2.182 1.054 0.176 1.00 0.00 O +HETATM 8 H1 UNL 1 -0.714 -1.414 -1.257 1.00 0.00 H +HETATM 9 H2 UNL 1 -1.236 -1.962 0.331 1.00 0.00 H +HETATM 10 H3 UNL 1 -2.244 0.281 -0.612 1.00 0.00 H +HETATM 11 H4 UNL 1 -1.704 0.246 1.062 1.00 0.00 H +HETATM 12 H5 UNL 1 -0.891 2.336 0.178 1.00 0.00 H +HETATM 13 H6 UNL 1 -0.259 1.590 -1.294 1.00 0.00 H +HETATM 14 H7 UNL 1 0.626 1.013 1.575 1.00 0.00 H +HETATM 15 H8 UNL 1 1.379 -0.045 -1.412 1.00 0.00 H +HETATM 16 H9 UNL 1 0.911 -1.275 1.347 1.00 0.00 H +HETATM 17 H10 UNL 1 1.297 -2.139 -0.145 1.00 0.00 H +CONECT 1 2 6 8 9 +CONECT 2 3 10 11 +CONECT 3 4 12 13 +CONECT 4 5 7 14 +CONECT 5 6 7 15 +CONECT 6 16 17 +END diff --git a/structures_3d/ZWAJLVLEBYIOTI-UHFFFAOYSA-N.sdf b/structures_3d/ZWAJLVLEBYIOTI-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e37f0012f49bf797a3c793039627201d4c1ddace --- /dev/null +++ b/structures_3d/ZWAJLVLEBYIOTI-UHFFFAOYSA-N.sdf @@ -0,0 +1,40 @@ + + RDKit 3D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + -0.6666 -1.1814 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3534 0.2055 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4207 1.4308 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8222 1.1187 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4426 -0.0247 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8281 -1.2340 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1819 1.0541 0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7144 -1.4143 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2364 -1.9620 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2436 0.2809 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7040 0.2460 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8905 2.3355 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2591 1.5901 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6263 1.0134 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3790 -0.0447 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9114 -1.2750 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2972 -2.1391 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 6 1 1 0 + 7 4 1 0 + 1 8 1 0 + 1 9 1 0 + 2 10 1 0 + 2 11 1 0 + 3 12 1 0 + 3 13 1 0 + 4 14 1 0 + 5 15 1 0 + 6 16 1 0 + 6 17 1 0 +M END diff --git a/structures_3d/ZWAJLVLEBYIOTI-UHFFFAOYSA-N.xyz b/structures_3d/ZWAJLVLEBYIOTI-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e956797302fd030a23d5d5aa9a0b91341c223ee6 --- /dev/null +++ b/structures_3d/ZWAJLVLEBYIOTI-UHFFFAOYSA-N.xyz @@ -0,0 +1,19 @@ +17 + +C -0.666648 -1.181406 -0.185231 +C -1.353414 0.205545 0.021857 +C -0.420694 1.430793 -0.221525 +C 0.822183 1.118748 0.512089 +C 1.442583 -0.024682 -0.328921 +C 0.828117 -1.233972 0.254479 +O 2.181936 1.054065 0.176468 +H -0.714376 -1.414254 -1.257487 +H -1.236366 -1.961995 0.330991 +H -2.243563 0.280884 -0.612452 +H -1.704012 0.245977 1.061895 +H -0.890520 2.335550 0.178052 +H -0.259131 1.590121 -1.293921 +H 0.626255 1.013413 1.574619 +H 1.379006 -0.044706 -1.412440 +H 0.911413 -1.275005 1.346678 +H 1.297231 -2.139075 -0.145150 diff --git a/structures_3d/ZWEHNKRNPOVVGH-UHFFFAOYSA-N.pdb b/structures_3d/ZWEHNKRNPOVVGH-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4e2ef8ae9f0422059bd098b44560b2e58df5abab --- /dev/null +++ b/structures_3d/ZWEHNKRNPOVVGH-UHFFFAOYSA-N.pdb @@ -0,0 +1,18 @@ +HETATM 1 C1 UNL 1 -1.581 0.324 0.129 1.00 0.00 C +HETATM 2 C2 UNL 1 -0.581 -0.805 -0.015 1.00 0.00 C +HETATM 3 C3 UNL 1 0.707 -0.321 -0.646 1.00 0.00 C +HETATM 4 O1 UNL 1 0.951 -0.521 -1.836 1.00 0.00 O +HETATM 5 C4 UNL 1 1.662 0.444 0.232 1.00 0.00 C +HETATM 6 H1 UNL 1 -2.525 -0.052 0.533 1.00 0.00 H +HETATM 7 H2 UNL 1 -1.783 0.795 -0.839 1.00 0.00 H +HETATM 8 H3 UNL 1 -1.208 1.100 0.805 1.00 0.00 H +HETATM 9 H4 UNL 1 -0.353 -1.255 0.957 1.00 0.00 H +HETATM 10 H5 UNL 1 -0.996 -1.598 -0.647 1.00 0.00 H +HETATM 11 H6 UNL 1 2.598 0.616 -0.308 1.00 0.00 H +HETATM 12 H7 UNL 1 1.883 -0.137 1.130 1.00 0.00 H +HETATM 13 H8 UNL 1 1.227 1.408 0.503 1.00 0.00 H +CONECT 1 2 6 7 8 +CONECT 2 3 9 10 +CONECT 3 4 4 5 +CONECT 5 11 12 13 +END diff --git a/structures_3d/ZWEHNKRNPOVVGH-UHFFFAOYSA-N.sdf b/structures_3d/ZWEHNKRNPOVVGH-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2a36dc2ed518072cf123e6e4e4c5209e43b55ca3 --- /dev/null +++ b/structures_3d/ZWEHNKRNPOVVGH-UHFFFAOYSA-N.sdf @@ -0,0 +1,30 @@ + + RDKit 3D + + 13 12 0 0 0 0 0 0 0 0999 V2000 + -1.5806 0.3244 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5805 -0.8050 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7067 -0.3207 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9509 -0.5209 -1.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6623 0.4442 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5255 -0.0523 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7830 0.7954 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2083 1.1005 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3534 -1.2549 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9961 -1.5977 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5979 0.6160 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8828 -0.1374 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2270 1.4083 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 2 9 1 0 + 2 10 1 0 + 5 11 1 0 + 5 12 1 0 + 5 13 1 0 +M END diff --git a/structures_3d/ZWEHNKRNPOVVGH-UHFFFAOYSA-N.xyz b/structures_3d/ZWEHNKRNPOVVGH-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1d8c35829da2e1d2fd567577ec0f09383c6aedd9 --- /dev/null +++ b/structures_3d/ZWEHNKRNPOVVGH-UHFFFAOYSA-N.xyz @@ -0,0 +1,15 @@ +13 + +C -1.580610 0.324390 0.129100 +C -0.580515 -0.804962 -0.014938 +C 0.706655 -0.320683 -0.645845 +O 0.950915 -0.520863 -1.835627 +C 1.662311 0.444160 0.231871 +H -2.525491 -0.052292 0.532580 +H -1.782994 0.795381 -0.838530 +H -1.208336 1.100472 0.805369 +H -0.353441 -1.254880 0.957084 +H -0.996132 -1.597674 -0.646932 +H 2.597851 0.615980 -0.307930 +H 1.882816 -0.137379 1.130483 +H 1.226970 1.408350 0.503315 diff --git a/structures_3d/ZXJXZNDDNMQXFV-UHFFFAOYSA-M.pdb b/structures_3d/ZXJXZNDDNMQXFV-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..81b25c425bde7bc3137ae5f9a91802467de5152f --- /dev/null +++ b/structures_3d/ZXJXZNDDNMQXFV-UHFFFAOYSA-M.pdb @@ -0,0 +1,88 @@ +HETATM 1 C1 UNL 1 3.187 -5.053 3.391 1.00 0.00 C +HETATM 2 N1 UNL 1 1.894 -5.046 2.637 1.00 0.00 N1+ +HETATM 3 C2 UNL 1 1.142 -6.340 2.656 1.00 0.00 C +HETATM 4 C3 UNL 1 1.455 -3.991 2.010 1.00 0.00 C +HETATM 5 C4 UNL 1 0.109 -3.953 1.348 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.324 -2.858 0.708 1.00 0.00 C +HETATM 7 C6 UNL 1 0.474 -1.633 0.607 1.00 0.00 C +HETATM 8 C7 UNL 1 1.791 -1.657 1.249 1.00 0.00 C +HETATM 9 C8 UNL 1 2.260 -2.731 1.899 1.00 0.00 C +HETATM 10 C9 UNL 1 0.014 -0.527 -0.051 1.00 0.00 C +HETATM 11 C10 UNL 1 -1.325 -0.528 -0.695 1.00 0.00 C +HETATM 12 C11 UNL 1 -1.476 -0.936 -2.020 1.00 0.00 C +HETATM 13 C12 UNL 1 -2.744 -0.943 -2.619 1.00 0.00 C +HETATM 14 C13 UNL 1 -3.906 -0.551 -1.930 1.00 0.00 C +HETATM 15 N2 UNL 1 -5.161 -0.544 -2.538 1.00 0.00 N +HETATM 16 C14 UNL 1 -6.364 -0.340 -1.734 1.00 0.00 C +HETATM 17 C15 UNL 1 -5.352 -1.187 -3.835 1.00 0.00 C +HETATM 18 C16 UNL 1 -3.716 -0.129 -0.602 1.00 0.00 C +HETATM 19 C17 UNL 1 -2.454 -0.117 0.011 1.00 0.00 C +HETATM 20 C18 UNL 1 0.841 0.705 -0.138 1.00 0.00 C +HETATM 21 C19 UNL 1 0.751 1.692 0.842 1.00 0.00 C +HETATM 22 C20 UNL 1 1.541 2.848 0.758 1.00 0.00 C +HETATM 23 C21 UNL 1 2.450 3.065 -0.294 1.00 0.00 C +HETATM 24 N3 UNL 1 3.220 4.225 -0.380 1.00 0.00 N +HETATM 25 C22 UNL 1 3.297 5.140 0.756 1.00 0.00 C +HETATM 26 C23 UNL 1 4.298 4.318 -1.361 1.00 0.00 C +HETATM 27 C24 UNL 1 2.504 2.058 -1.274 1.00 0.00 C +HETATM 28 C25 UNL 1 1.719 0.897 -1.203 1.00 0.00 C +HETATM 29 CL1 UNL 1 -4.991 0.714 -2.432 1.00 0.00 CL1- +HETATM 30 H1 UNL 1 4.004 -5.062 2.666 1.00 0.00 H +HETATM 31 H2 UNL 1 3.240 -5.941 4.026 1.00 0.00 H +HETATM 32 H3 UNL 1 3.228 -4.171 4.036 1.00 0.00 H +HETATM 33 H4 UNL 1 0.280 -6.224 3.318 1.00 0.00 H +HETATM 34 H5 UNL 1 0.838 -6.591 1.637 1.00 0.00 H +HETATM 35 H6 UNL 1 1.791 -7.139 3.025 1.00 0.00 H +HETATM 36 H7 UNL 1 -0.549 -4.813 1.388 1.00 0.00 H +HETATM 37 H8 UNL 1 -1.312 -2.887 0.253 1.00 0.00 H +HETATM 38 H9 UNL 1 2.424 -0.773 1.196 1.00 0.00 H +HETATM 39 H10 UNL 1 3.251 -2.670 2.335 1.00 0.00 H +HETATM 40 H11 UNL 1 -0.614 -1.243 -2.607 1.00 0.00 H +HETATM 41 H12 UNL 1 -2.793 -1.257 -3.658 1.00 0.00 H +HETATM 42 H13 UNL 1 -7.269 -0.352 -2.353 1.00 0.00 H +HETATM 43 H14 UNL 1 -6.348 0.637 -1.240 1.00 0.00 H +HETATM 44 H15 UNL 1 -6.470 -1.130 -0.982 1.00 0.00 H +HETATM 45 H16 UNL 1 -5.123 -2.257 -3.779 1.00 0.00 H +HETATM 46 H17 UNL 1 -4.727 -0.718 -4.603 1.00 0.00 H +HETATM 47 H18 UNL 1 -6.385 -1.090 -4.186 1.00 0.00 H +HETATM 48 H19 UNL 1 -4.554 0.217 -0.003 1.00 0.00 H +HETATM 49 H20 UNL 1 -2.370 0.227 1.038 1.00 0.00 H +HETATM 50 H21 UNL 1 0.061 1.585 1.675 1.00 0.00 H +HETATM 51 H22 UNL 1 1.414 3.587 1.544 1.00 0.00 H +HETATM 52 H23 UNL 1 3.931 6.006 0.533 1.00 0.00 H +HETATM 53 H24 UNL 1 3.722 4.640 1.633 1.00 0.00 H +HETATM 54 H25 UNL 1 2.310 5.544 1.005 1.00 0.00 H +HETATM 55 H26 UNL 1 4.803 5.289 -1.313 1.00 0.00 H +HETATM 56 H27 UNL 1 3.913 4.227 -2.382 1.00 0.00 H +HETATM 57 H28 UNL 1 5.055 3.546 -1.184 1.00 0.00 H +HETATM 58 H29 UNL 1 3.157 2.155 -2.136 1.00 0.00 H +HETATM 59 H30 UNL 1 1.800 0.157 -1.995 1.00 0.00 H +CONECT 1 2 30 31 32 +CONECT 2 3 4 4 +CONECT 3 33 34 35 +CONECT 4 5 9 +CONECT 5 6 6 36 +CONECT 6 7 37 +CONECT 7 8 10 10 +CONECT 8 9 9 38 +CONECT 9 39 +CONECT 10 11 20 +CONECT 11 12 19 19 +CONECT 12 13 13 40 +CONECT 13 14 41 +CONECT 14 15 18 18 +CONECT 15 16 17 +CONECT 16 42 43 44 +CONECT 17 45 46 47 +CONECT 18 19 48 +CONECT 19 49 +CONECT 20 21 28 28 +CONECT 21 22 22 50 +CONECT 22 23 51 +CONECT 23 24 27 27 +CONECT 24 25 26 +CONECT 25 52 53 54 +CONECT 26 55 56 57 +CONECT 27 28 58 +CONECT 28 59 +END diff --git a/structures_3d/ZXJXZNDDNMQXFV-UHFFFAOYSA-M.sdf b/structures_3d/ZXJXZNDDNMQXFV-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7bf2c479ca19ea88c3d201ec95a7e1e0499eab34 --- /dev/null +++ b/structures_3d/ZXJXZNDDNMQXFV-UHFFFAOYSA-M.sdf @@ -0,0 +1,125 @@ + + RDKit 3D + + 59 60 0 0 0 0 0 0 0 0999 V2000 + 3.1867 -5.0527 3.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8936 -5.0461 2.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1417 -6.3403 2.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4548 -3.9911 2.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1093 -3.9532 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3243 -2.8578 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4739 -1.6330 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7913 -1.6566 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2601 -2.7308 1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0139 -0.5270 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3252 -0.5284 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4758 -0.9360 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7441 -0.9431 -2.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9058 -0.5514 -1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1612 -0.5443 -2.5377 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3640 -0.3403 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3516 -1.1871 -3.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7163 -0.1294 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4544 -0.1170 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8414 0.7046 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7506 1.6925 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5412 2.8481 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4496 3.0653 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2197 4.2250 -0.3801 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2972 5.1404 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2984 4.3182 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5036 2.0579 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7194 0.8970 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9906 0.7136 -2.4319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0045 -5.0624 2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2398 -5.9414 4.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2281 -4.1706 4.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2798 -6.2244 3.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8375 -6.5913 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7907 -7.1392 3.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5494 -4.8134 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3122 -2.8873 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4239 -0.7729 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2512 -2.6696 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6137 -1.2427 -2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7931 -1.2569 -3.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2685 -0.3517 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3476 0.6373 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4705 -1.1298 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1232 -2.2571 -3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7270 -0.7184 -4.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3853 -1.0901 -4.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5541 0.2169 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3702 0.2272 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0609 1.5847 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4135 3.5868 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9307 6.0062 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7217 4.6399 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3100 5.5441 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8034 5.2894 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9126 4.2273 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0550 3.5458 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1568 2.1555 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7996 0.1572 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 2 3 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 7 10 2 3 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 14 18 2 0 + 18 19 1 0 + 10 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 24 26 1 0 + 23 27 2 0 + 27 28 1 0 + 9 4 1 0 + 19 11 2 0 + 28 20 2 0 + 1 30 1 0 + 1 31 1 0 + 1 32 1 0 + 3 33 1 0 + 3 34 1 0 + 3 35 1 0 + 5 36 1 0 + 6 37 1 0 + 8 38 1 0 + 9 39 1 0 + 12 40 1 0 + 13 41 1 0 + 16 42 1 0 + 16 43 1 0 + 16 44 1 0 + 17 45 1 0 + 17 46 1 0 + 17 47 1 0 + 18 48 1 0 + 19 49 1 0 + 21 50 1 0 + 22 51 1 0 + 25 52 1 0 + 25 53 1 0 + 25 54 1 0 + 26 55 1 0 + 26 56 1 0 + 26 57 1 0 + 27 58 1 0 + 28 59 1 0 +M CHG 2 2 1 29 -1 +M END diff --git a/structures_3d/ZXJXZNDDNMQXFV-UHFFFAOYSA-M.xyz b/structures_3d/ZXJXZNDDNMQXFV-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1e07b209c4b06b50075c14dead1d9c03942e6206 --- /dev/null +++ b/structures_3d/ZXJXZNDDNMQXFV-UHFFFAOYSA-M.xyz @@ -0,0 +1,61 @@ +59 + +C 3.186657 -5.052749 3.391084 +N 1.893609 -5.046103 2.637041 +C 1.141675 -6.340250 2.656443 +C 1.454757 -3.991110 2.009735 +C 0.109344 -3.953220 1.348152 +C -0.324265 -2.857847 0.708494 +C 0.473916 -1.632991 0.607277 +C 1.791340 -1.656584 1.248720 +C 2.260139 -2.730771 1.899390 +C 0.013922 -0.527019 -0.050596 +C -1.325242 -0.528449 -0.695499 +C -1.475773 -0.935972 -2.020100 +C -2.744071 -0.943082 -2.619225 +C -3.905839 -0.551378 -1.929878 +N -5.161180 -0.544303 -2.537656 +C -6.363994 -0.340253 -1.734341 +C -5.351628 -1.187102 -3.835424 +C -3.716346 -0.129434 -0.601565 +C -2.454409 -0.116986 0.010777 +C 0.841411 0.704635 -0.137502 +C 0.750632 1.692452 0.841926 +C 1.541225 2.848079 0.757829 +C 2.449648 3.065323 -0.293794 +N 3.219653 4.225046 -0.380082 +C 3.297188 5.140381 0.755618 +C 4.298414 4.318163 -1.360544 +C 2.503649 2.057850 -1.273813 +C 1.719362 0.897037 -1.203021 +Cl -4.990559 0.713629 -2.431906 +H 4.004493 -5.062414 2.666203 +H 3.239758 -5.941380 4.025797 +H 3.228097 -4.170604 4.035714 +H 0.279784 -6.224371 3.318347 +H 0.837508 -6.591304 1.636688 +H 1.790681 -7.139248 3.024876 +H -0.549430 -4.813392 1.388136 +H -1.312173 -2.887339 0.253473 +H 2.423917 -0.772882 1.195830 +H 3.251210 -2.669578 2.334718 +H -0.613672 -1.242671 -2.606653 +H -2.793081 -1.256890 -3.657845 +H -7.268503 -0.351714 -2.352642 +H -6.347636 0.637320 -1.240481 +H -6.470471 -1.129788 -0.982344 +H -5.123223 -2.257078 -3.778991 +H -4.726974 -0.718393 -4.603496 +H -6.385345 -1.090131 -4.185549 +H -4.554106 0.216851 -0.003343 +H -2.370170 0.227225 1.038276 +H 0.060935 1.584742 1.675018 +H 1.413521 3.586824 1.543679 +H 3.930684 6.006247 0.533089 +H 3.721743 4.639910 1.632818 +H 2.310012 5.544083 1.005252 +H 4.803443 5.289386 -1.313284 +H 3.912618 4.227311 -2.381681 +H 5.055043 3.545840 -1.183825 +H 3.156752 2.155459 -2.136108 +H 1.799639 0.157206 -1.995194 diff --git a/structures_3d/ZZEWMYILWXCRHZ-MRVPVSSYSA-N.pdb b/structures_3d/ZZEWMYILWXCRHZ-MRVPVSSYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bf6d4cb7804170482c495d088e04d1e56095fa1a --- /dev/null +++ b/structures_3d/ZZEWMYILWXCRHZ-MRVPVSSYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 1.185 0.296 -2.148 1.00 0.00 C +HETATM 2 C2 UNL 1 1.077 -0.069 -0.662 1.00 0.00 C +HETATM 3 C3 UNL 1 1.725 1.023 0.203 1.00 0.00 C +HETATM 4 C4 UNL 1 1.788 0.661 1.661 1.00 0.00 C +HETATM 5 O1 UNL 1 1.443 1.373 2.590 1.00 0.00 O +HETATM 6 O2 UNL 1 2.357 -0.537 1.895 1.00 0.00 O +HETATM 7 C5 UNL 1 -0.369 -0.337 -0.276 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.740 -1.609 0.185 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.059 -1.879 0.552 1.00 0.00 C +HETATM 10 C8 UNL 1 -3.026 -0.880 0.464 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.674 0.388 0.008 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.354 0.659 -0.360 1.00 0.00 C +HETATM 13 H1 UNL 1 0.686 1.245 -2.374 1.00 0.00 H +HETATM 14 H2 UNL 1 2.235 0.394 -2.445 1.00 0.00 H +HETATM 15 H3 UNL 1 0.730 -0.478 -2.776 1.00 0.00 H +HETATM 16 H4 UNL 1 1.648 -0.997 -0.529 1.00 0.00 H +HETATM 17 H5 UNL 1 1.179 1.969 0.115 1.00 0.00 H +HETATM 18 H6 UNL 1 2.753 1.217 -0.128 1.00 0.00 H +HETATM 19 H7 UNL 1 2.334 -0.614 2.872 1.00 0.00 H +HETATM 20 H8 UNL 1 0.000 -2.403 0.265 1.00 0.00 H +HETATM 21 H9 UNL 1 -2.332 -2.869 0.909 1.00 0.00 H +HETATM 22 H10 UNL 1 -4.053 -1.089 0.751 1.00 0.00 H +HETATM 23 H11 UNL 1 -3.427 1.169 -0.060 1.00 0.00 H +HETATM 24 H12 UNL 1 -1.106 1.658 -0.711 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 7 16 +CONECT 3 4 17 18 +CONECT 4 5 5 6 +CONECT 6 19 +CONECT 7 8 8 12 +CONECT 8 9 20 +CONECT 9 10 10 21 +CONECT 10 11 22 +CONECT 11 12 12 23 +CONECT 12 24 +END diff --git a/structures_3d/ZZEWMYILWXCRHZ-MRVPVSSYSA-N.sdf b/structures_3d/ZZEWMYILWXCRHZ-MRVPVSSYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2f3180c427f71106d7661f672c5ed58b68569fbd --- /dev/null +++ b/structures_3d/ZZEWMYILWXCRHZ-MRVPVSSYSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + 1.1849 0.2962 -2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0772 -0.0686 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7255 1.0225 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7878 0.6608 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4430 1.3725 2.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3566 -0.5366 1.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3692 -0.3367 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7397 -1.6092 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0594 -1.8787 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0261 -0.8803 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6738 0.3878 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3544 0.6589 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6862 1.2450 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2348 0.3936 -2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7304 -0.4783 -2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6480 -0.9975 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1788 1.9690 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7528 1.2173 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3343 -0.6141 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0002 -2.4030 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3321 -2.8686 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0530 -1.0895 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4267 1.1687 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1061 1.6576 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 7 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 6 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 + 11 23 1 0 + 12 24 1 0 +M END diff --git a/structures_3d/ZZEWMYILWXCRHZ-MRVPVSSYSA-N.xyz b/structures_3d/ZZEWMYILWXCRHZ-MRVPVSSYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..250be39592da3cc850a68e4fd690765117705cf8 --- /dev/null +++ b/structures_3d/ZZEWMYILWXCRHZ-MRVPVSSYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C 1.184906 0.296198 -2.147635 +C 1.077214 -0.068617 -0.662236 +C 1.725471 1.022507 0.202538 +C 1.787760 0.660832 1.660636 +O 1.442986 1.372508 2.589968 +O 2.356622 -0.536566 1.894835 +C -0.369185 -0.336677 -0.276145 +C -0.739650 -1.609236 0.185304 +C -2.059432 -1.878724 0.552270 +C -3.026104 -0.880272 0.463650 +C -2.673799 0.387766 0.007921 +C -1.354362 0.658885 -0.360082 +H 0.686206 1.244983 -2.373884 +H 2.234828 0.393606 -2.444609 +H 0.730384 -0.478281 -2.775641 +H 1.648046 -0.997475 -0.529028 +H 1.178762 1.969005 0.114784 +H 2.752835 1.217266 -0.128059 +H 2.334260 -0.614062 2.872019 +H 0.000191 -2.403043 0.265295 +H -2.332087 -2.868567 0.908579 +H -4.053024 -1.089459 0.750738 +H -3.426734 1.168703 -0.059811 +H -1.106094 1.657632 -0.711407 diff --git a/structures_3d/ZZEWMYILWXCRHZ-QMMMGPOBSA-N.pdb b/structures_3d/ZZEWMYILWXCRHZ-QMMMGPOBSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bf6d4cb7804170482c495d088e04d1e56095fa1a --- /dev/null +++ b/structures_3d/ZZEWMYILWXCRHZ-QMMMGPOBSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 1.185 0.296 -2.148 1.00 0.00 C +HETATM 2 C2 UNL 1 1.077 -0.069 -0.662 1.00 0.00 C +HETATM 3 C3 UNL 1 1.725 1.023 0.203 1.00 0.00 C +HETATM 4 C4 UNL 1 1.788 0.661 1.661 1.00 0.00 C +HETATM 5 O1 UNL 1 1.443 1.373 2.590 1.00 0.00 O +HETATM 6 O2 UNL 1 2.357 -0.537 1.895 1.00 0.00 O +HETATM 7 C5 UNL 1 -0.369 -0.337 -0.276 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.740 -1.609 0.185 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.059 -1.879 0.552 1.00 0.00 C +HETATM 10 C8 UNL 1 -3.026 -0.880 0.464 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.674 0.388 0.008 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.354 0.659 -0.360 1.00 0.00 C +HETATM 13 H1 UNL 1 0.686 1.245 -2.374 1.00 0.00 H +HETATM 14 H2 UNL 1 2.235 0.394 -2.445 1.00 0.00 H +HETATM 15 H3 UNL 1 0.730 -0.478 -2.776 1.00 0.00 H +HETATM 16 H4 UNL 1 1.648 -0.997 -0.529 1.00 0.00 H +HETATM 17 H5 UNL 1 1.179 1.969 0.115 1.00 0.00 H +HETATM 18 H6 UNL 1 2.753 1.217 -0.128 1.00 0.00 H +HETATM 19 H7 UNL 1 2.334 -0.614 2.872 1.00 0.00 H +HETATM 20 H8 UNL 1 0.000 -2.403 0.265 1.00 0.00 H +HETATM 21 H9 UNL 1 -2.332 -2.869 0.909 1.00 0.00 H +HETATM 22 H10 UNL 1 -4.053 -1.089 0.751 1.00 0.00 H +HETATM 23 H11 UNL 1 -3.427 1.169 -0.060 1.00 0.00 H +HETATM 24 H12 UNL 1 -1.106 1.658 -0.711 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 7 16 +CONECT 3 4 17 18 +CONECT 4 5 5 6 +CONECT 6 19 +CONECT 7 8 8 12 +CONECT 8 9 20 +CONECT 9 10 10 21 +CONECT 10 11 22 +CONECT 11 12 12 23 +CONECT 12 24 +END diff --git a/structures_3d/ZZEWMYILWXCRHZ-QMMMGPOBSA-N.sdf b/structures_3d/ZZEWMYILWXCRHZ-QMMMGPOBSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2f3180c427f71106d7661f672c5ed58b68569fbd --- /dev/null +++ b/structures_3d/ZZEWMYILWXCRHZ-QMMMGPOBSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + 1.1849 0.2962 -2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0772 -0.0686 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7255 1.0225 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7878 0.6608 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4430 1.3725 2.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3566 -0.5366 1.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3692 -0.3367 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7397 -1.6092 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0594 -1.8787 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0261 -0.8803 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6738 0.3878 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3544 0.6589 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6862 1.2450 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2348 0.3936 -2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7304 -0.4783 -2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6480 -0.9975 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1788 1.9690 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7528 1.2173 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3343 -0.6141 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0002 -2.4030 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3321 -2.8686 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0530 -1.0895 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4267 1.1687 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1061 1.6576 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 7 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 6 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 + 11 23 1 0 + 12 24 1 0 +M END diff --git a/structures_3d/ZZEWMYILWXCRHZ-QMMMGPOBSA-N.xyz b/structures_3d/ZZEWMYILWXCRHZ-QMMMGPOBSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..250be39592da3cc850a68e4fd690765117705cf8 --- /dev/null +++ b/structures_3d/ZZEWMYILWXCRHZ-QMMMGPOBSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C 1.184906 0.296198 -2.147635 +C 1.077214 -0.068617 -0.662236 +C 1.725471 1.022507 0.202538 +C 1.787760 0.660832 1.660636 +O 1.442986 1.372508 2.589968 +O 2.356622 -0.536566 1.894835 +C -0.369185 -0.336677 -0.276145 +C -0.739650 -1.609236 0.185304 +C -2.059432 -1.878724 0.552270 +C -3.026104 -0.880272 0.463650 +C -2.673799 0.387766 0.007921 +C -1.354362 0.658885 -0.360082 +H 0.686206 1.244983 -2.373884 +H 2.234828 0.393606 -2.444609 +H 0.730384 -0.478281 -2.775641 +H 1.648046 -0.997475 -0.529028 +H 1.178762 1.969005 0.114784 +H 2.752835 1.217266 -0.128059 +H 2.334260 -0.614062 2.872019 +H 0.000191 -2.403043 0.265295 +H -2.332087 -2.868567 0.908579 +H -4.053024 -1.089459 0.750738 +H -3.426734 1.168703 -0.059811 +H -1.106094 1.657632 -0.711407 diff --git a/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-M.pdb b/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-M.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f68f3436ee52f67daef72ba2be413b06f40a937d --- /dev/null +++ b/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-M.pdb @@ -0,0 +1,34 @@ +HETATM 1 C1 UNL 1 1.382 -1.735 -0.983 1.00 0.00 C +HETATM 2 C2 UNL 1 0.961 -0.797 0.158 1.00 0.00 C +HETATM 3 C3 UNL 1 2.029 0.282 0.375 1.00 0.00 C +HETATM 4 C4 UNL 1 2.035 0.929 1.763 1.00 0.00 C +HETATM 5 O1 UNL 1 2.470 2.116 1.785 1.00 0.00 O +HETATM 6 O2 UNL 1 1.657 0.201 2.723 1.00 0.00 O1- +HETATM 7 C5 UNL 1 -0.417 -0.184 -0.075 1.00 0.00 C +HETATM 8 C6 UNL 1 -1.286 -0.031 1.015 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.554 0.531 0.851 1.00 0.00 C +HETATM 10 C8 UNL 1 -2.969 0.956 -0.409 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.111 0.830 -1.499 1.00 0.00 C +HETATM 12 C10 UNL 1 -0.842 0.269 -1.333 1.00 0.00 C +HETATM 13 H1 UNL 1 1.593 -1.190 -1.909 1.00 0.00 H +HETATM 14 H2 UNL 1 0.603 -2.476 -1.193 1.00 0.00 H +HETATM 15 H3 UNL 1 2.293 -2.280 -0.711 1.00 0.00 H +HETATM 16 H4 UNL 1 0.893 -1.438 1.047 1.00 0.00 H +HETATM 17 H5 UNL 1 3.027 -0.162 0.264 1.00 0.00 H +HETATM 18 H6 UNL 1 1.946 1.065 -0.390 1.00 0.00 H +HETATM 19 H7 UNL 1 -0.958 -0.329 2.012 1.00 0.00 H +HETATM 20 H8 UNL 1 -3.202 0.650 1.714 1.00 0.00 H +HETATM 21 H9 UNL 1 -3.950 1.403 -0.534 1.00 0.00 H +HETATM 22 H10 UNL 1 -2.421 1.181 -2.478 1.00 0.00 H +HETATM 23 H11 UNL 1 -0.181 0.208 -2.192 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 7 16 +CONECT 3 4 17 18 +CONECT 4 5 5 6 +CONECT 7 8 8 12 +CONECT 8 9 19 +CONECT 9 10 10 20 +CONECT 10 11 21 +CONECT 11 12 12 22 +CONECT 12 23 +END diff --git a/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-M.sdf b/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-M.sdf new file mode 100644 index 0000000000000000000000000000000000000000..24683bb2d699053464b069d7fda0e88b812196c2 --- /dev/null +++ b/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-M.sdf @@ -0,0 +1,52 @@ + + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 1.3823 -1.7351 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9609 -0.7967 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0289 0.2824 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0349 0.9289 1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4700 2.1165 1.7848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6575 0.2007 2.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4166 -0.1844 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2864 -0.0310 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5538 0.5309 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9691 0.9560 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1114 0.8296 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8417 0.2695 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5932 -1.1900 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6028 -2.4758 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2934 -2.2799 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8928 -1.4384 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0271 -0.1619 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9462 1.0651 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9576 -0.3289 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2017 0.6504 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9499 1.4033 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4213 1.1808 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1806 0.2081 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 7 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 8 19 1 0 + 9 20 1 0 + 10 21 1 0 + 11 22 1 0 + 12 23 1 0 +M CHG 1 6 -1 +M END diff --git a/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-M.xyz b/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-M.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6708949b4f8b46db00102130160ae3b498174e0d --- /dev/null +++ b/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-M.xyz @@ -0,0 +1,25 @@ +23 + +C 1.382318 -1.735108 -0.982815 +C 0.960856 -0.796683 0.158388 +C 2.028878 0.282368 0.375083 +C 2.034852 0.928898 1.762612 +O 2.469971 2.116474 1.784827 +O 1.657470 0.200691 2.723024 +C -0.416570 -0.184356 -0.075310 +C -1.286425 -0.031043 1.015410 +C -2.553768 0.530872 0.850666 +C -2.969074 0.955980 -0.408515 +C -2.111374 0.829602 -1.499010 +C -0.841677 0.269451 -1.332656 +H 1.593198 -1.190027 -1.908970 +H 0.602772 -2.475763 -1.193208 +H 2.293407 -2.279922 -0.711001 +H 0.892848 -1.438416 1.046876 +H 3.027144 -0.161856 0.263853 +H 1.946164 1.065060 -0.390036 +H -0.957570 -0.328882 2.011582 +H -3.201663 0.650399 1.713750 +H -3.949913 1.403319 -0.534160 +H -2.421285 1.180800 -2.478484 +H -0.180561 0.208141 -2.191906 diff --git a/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-N.pdb b/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-N.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bf6d4cb7804170482c495d088e04d1e56095fa1a --- /dev/null +++ b/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-N.pdb @@ -0,0 +1,36 @@ +HETATM 1 C1 UNL 1 1.185 0.296 -2.148 1.00 0.00 C +HETATM 2 C2 UNL 1 1.077 -0.069 -0.662 1.00 0.00 C +HETATM 3 C3 UNL 1 1.725 1.023 0.203 1.00 0.00 C +HETATM 4 C4 UNL 1 1.788 0.661 1.661 1.00 0.00 C +HETATM 5 O1 UNL 1 1.443 1.373 2.590 1.00 0.00 O +HETATM 6 O2 UNL 1 2.357 -0.537 1.895 1.00 0.00 O +HETATM 7 C5 UNL 1 -0.369 -0.337 -0.276 1.00 0.00 C +HETATM 8 C6 UNL 1 -0.740 -1.609 0.185 1.00 0.00 C +HETATM 9 C7 UNL 1 -2.059 -1.879 0.552 1.00 0.00 C +HETATM 10 C8 UNL 1 -3.026 -0.880 0.464 1.00 0.00 C +HETATM 11 C9 UNL 1 -2.674 0.388 0.008 1.00 0.00 C +HETATM 12 C10 UNL 1 -1.354 0.659 -0.360 1.00 0.00 C +HETATM 13 H1 UNL 1 0.686 1.245 -2.374 1.00 0.00 H +HETATM 14 H2 UNL 1 2.235 0.394 -2.445 1.00 0.00 H +HETATM 15 H3 UNL 1 0.730 -0.478 -2.776 1.00 0.00 H +HETATM 16 H4 UNL 1 1.648 -0.997 -0.529 1.00 0.00 H +HETATM 17 H5 UNL 1 1.179 1.969 0.115 1.00 0.00 H +HETATM 18 H6 UNL 1 2.753 1.217 -0.128 1.00 0.00 H +HETATM 19 H7 UNL 1 2.334 -0.614 2.872 1.00 0.00 H +HETATM 20 H8 UNL 1 0.000 -2.403 0.265 1.00 0.00 H +HETATM 21 H9 UNL 1 -2.332 -2.869 0.909 1.00 0.00 H +HETATM 22 H10 UNL 1 -4.053 -1.089 0.751 1.00 0.00 H +HETATM 23 H11 UNL 1 -3.427 1.169 -0.060 1.00 0.00 H +HETATM 24 H12 UNL 1 -1.106 1.658 -0.711 1.00 0.00 H +CONECT 1 2 13 14 15 +CONECT 2 3 7 16 +CONECT 3 4 17 18 +CONECT 4 5 5 6 +CONECT 6 19 +CONECT 7 8 8 12 +CONECT 8 9 20 +CONECT 9 10 10 21 +CONECT 10 11 22 +CONECT 11 12 12 23 +CONECT 12 24 +END diff --git a/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-N.sdf b/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-N.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2f3180c427f71106d7661f672c5ed58b68569fbd --- /dev/null +++ b/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-N.sdf @@ -0,0 +1,53 @@ + + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + 1.1849 0.2962 -2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0772 -0.0686 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7255 1.0225 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7878 0.6608 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4430 1.3725 2.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3566 -0.5366 1.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3692 -0.3367 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7397 -1.6092 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0594 -1.8787 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0261 -0.8803 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6738 0.3878 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3544 0.6589 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6862 1.2450 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2348 0.3936 -2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7304 -0.4783 -2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6480 -0.9975 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1788 1.9690 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7528 1.2173 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3343 -0.6141 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0002 -2.4030 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3321 -2.8686 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0530 -1.0895 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4267 1.1687 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1061 1.6576 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 7 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 6 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 + 11 23 1 0 + 12 24 1 0 +M END diff --git a/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-N.xyz b/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-N.xyz new file mode 100644 index 0000000000000000000000000000000000000000..250be39592da3cc850a68e4fd690765117705cf8 --- /dev/null +++ b/structures_3d/ZZEWMYILWXCRHZ-UHFFFAOYSA-N.xyz @@ -0,0 +1,26 @@ +24 + +C 1.184906 0.296198 -2.147635 +C 1.077214 -0.068617 -0.662236 +C 1.725471 1.022507 0.202538 +C 1.787760 0.660832 1.660636 +O 1.442986 1.372508 2.589968 +O 2.356622 -0.536566 1.894835 +C -0.369185 -0.336677 -0.276145 +C -0.739650 -1.609236 0.185304 +C -2.059432 -1.878724 0.552270 +C -3.026104 -0.880272 0.463650 +C -2.673799 0.387766 0.007921 +C -1.354362 0.658885 -0.360082 +H 0.686206 1.244983 -2.373884 +H 2.234828 0.393606 -2.444609 +H 0.730384 -0.478281 -2.775641 +H 1.648046 -0.997475 -0.529028 +H 1.178762 1.969005 0.114784 +H 2.752835 1.217266 -0.128059 +H 2.334260 -0.614062 2.872019 +H 0.000191 -2.403043 0.265295 +H -2.332087 -2.868567 0.908579 +H -4.053024 -1.089459 0.750738 +H -3.426734 1.168703 -0.059811 +H -1.106094 1.657632 -0.711407